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 1pma_1_E DATA FIRST_RESID 13 DATA SEQUENCE TVFSPDGRLF QVEYAREAVK KGSTALGMKF ANGVLLISDK KVRSRLIEQN DATA SEQUENCE SIEKIQLIDD YVAAVTSGLV ADARVLVDFA RISAQQEKVT YGSLVNIENL DATA SEQUENCE VKRVADQMQQ YTQYGGVRPY GVSLIFAGID QIGPRLFDCD PAGTINEYKA DATA SEQUENCE TAIGSGKDAV VSFLEREYKE NLPEKEAVTL GIKALKSSLE EGEELKAPEI DATA SEQUENCE ASITVGNKYR IYDQEEVKKF L 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.589 174.700 -0.185 0.000 1.109 13 T CA 0.000 62.031 62.100 -0.115 0.000 1.349 13 T CB 0.000 68.792 68.868 -0.127 0.000 0.612 14 V N -0.577 119.222 119.914 -0.192 0.000 3.182 14 V HA 0.657 nan 4.120 nan 0.000 0.308 14 V C -2.043 173.902 176.094 -0.248 0.000 1.240 14 V CA -1.955 60.198 62.300 -0.246 0.000 1.063 14 V CB 2.240 34.021 31.823 -0.070 0.000 1.076 14 V HN -0.085 8.024 8.190 -0.136 0.000 0.446 15 F N -0.140 119.799 119.950 -0.017 0.000 2.412 15 F HA 0.395 nan 4.527 nan 0.000 0.348 15 F C 0.237 176.045 175.800 0.014 0.000 1.102 15 F CA -0.386 57.598 58.000 -0.028 0.000 1.196 15 F CB 0.952 39.931 39.000 -0.034 0.000 1.144 15 F HN -0.010 8.311 8.300 0.036 0.000 0.541 16 S N 3.310 119.146 115.700 0.228 0.000 2.632 16 S HA 0.347 nan 4.470 nan 0.000 0.267 16 S C -0.556 174.137 174.600 0.156 0.000 1.276 16 S CA -1.487 56.850 58.200 0.229 0.000 0.998 16 S CB -0.369 62.997 63.200 0.277 0.000 0.953 16 S HN 0.263 8.678 8.310 0.176 0.000 0.547 17 P HA -0.099 nan 4.420 nan 0.000 0.226 17 P C -1.322 176.006 177.300 0.047 0.000 1.146 17 P CA 2.173 65.321 63.100 0.079 0.000 0.773 17 P CB -0.250 31.497 31.700 0.078 0.000 0.772 18 D N -5.796 114.636 120.400 0.054 0.000 2.369 18 D HA -0.058 nan 4.640 nan 0.000 0.211 18 D C 0.756 177.037 176.300 -0.031 0.000 1.077 18 D CA -0.504 53.504 54.000 0.013 0.000 0.842 18 D CB -0.710 40.109 40.800 0.032 0.000 0.947 18 D HN -0.446 7.901 8.370 0.089 0.076 0.509 19 G N 1.577 110.359 108.800 -0.031 0.000 2.204 19 G HA2 -0.485 nan 3.960 nan 0.000 0.244 19 G HA3 -0.485 nan 3.960 nan 0.000 0.244 19 G C -1.361 173.541 174.900 0.002 0.000 1.062 19 G CA 0.223 45.283 45.100 -0.066 0.000 0.798 19 G HN 0.066 8.195 8.290 0.007 0.165 0.496 20 R N -1.947 118.541 120.500 -0.019 0.000 2.771 20 R HA 0.369 nan 4.340 nan 0.000 0.274 20 R C -1.279 174.884 176.300 -0.228 0.000 0.987 20 R CA -1.779 54.220 56.100 -0.168 0.000 0.908 20 R CB 3.489 33.523 30.300 -0.444 0.000 1.213 20 R HN -0.249 8.008 8.270 -0.020 0.000 0.468 21 L N 3.194 124.271 121.223 -0.243 0.000 2.315 21 L HA 0.288 nan 4.340 nan 0.000 0.278 21 L C 0.348 177.015 176.870 -0.338 0.000 1.088 21 L CA -2.470 52.210 54.840 -0.266 0.000 0.899 21 L CB -2.146 39.779 42.059 -0.224 0.000 1.277 21 L HN 0.810 8.926 8.230 -0.189 0.000 0.431 22 F N 5.022 124.810 119.950 -0.271 0.000 2.147 22 F HA -0.541 nan 4.527 nan 0.000 0.301 22 F C 1.679 176.964 175.800 -0.859 0.000 1.084 22 F CA 4.770 62.426 58.000 -0.574 0.000 1.268 22 F CB -0.305 38.367 39.000 -0.546 0.000 1.009 22 F HN -0.150 8.012 8.300 -0.230 0.000 0.486 23 Q N -2.133 117.478 119.800 -0.316 0.000 2.084 23 Q HA -0.307 nan 4.340 nan 0.000 0.202 23 Q C 2.579 178.520 176.000 -0.099 0.000 0.978 23 Q CA 3.189 58.882 55.803 -0.183 0.000 0.844 23 Q CB -0.739 27.964 28.738 -0.058 0.000 0.898 23 Q HN 0.021 8.167 8.270 -0.188 0.012 0.426 24 V N 1.316 121.165 119.914 -0.108 0.000 2.427 24 V HA -0.380 nan 4.120 nan 0.000 0.248 24 V C 1.864 177.945 176.094 -0.023 0.000 1.051 24 V CA 3.538 65.811 62.300 -0.044 0.000 1.048 24 V CB -0.462 31.330 31.823 -0.051 0.000 0.666 24 V HN -0.321 7.779 8.190 -0.150 0.000 0.456 25 E N 0.311 120.460 120.200 -0.084 0.000 2.031 25 E HA -0.358 nan 4.350 nan 0.000 0.193 25 E C 2.513 179.217 176.600 0.173 0.000 0.994 25 E CA 3.284 59.686 56.400 0.004 0.000 0.800 25 E CB -0.539 29.137 29.700 -0.041 0.000 0.752 25 E HN -0.241 7.921 8.360 -0.182 0.089 0.447 26 Y N -1.279 119.080 120.300 0.097 0.000 2.193 26 Y HA -0.373 nan 4.550 nan 0.000 0.285 26 Y C 2.215 178.145 175.900 0.050 0.000 1.166 26 Y CA 0.604 58.751 58.100 0.078 0.000 1.181 26 Y CB -1.549 36.958 38.460 0.079 0.000 0.976 26 Y HN 0.278 8.483 8.280 -0.124 0.000 0.520 27 A N -1.490 121.445 122.820 0.192 0.000 1.873 27 A HA -0.434 nan 4.320 nan 0.000 0.218 27 A C 2.222 179.862 177.584 0.093 0.000 1.193 27 A CA 2.967 55.073 52.037 0.115 0.000 0.629 27 A CB -0.882 18.165 19.000 0.079 0.000 0.826 27 A HN 0.107 8.278 8.150 0.163 0.078 0.447 28 R N -2.230 118.322 120.500 0.088 0.000 2.119 28 R HA -0.454 nan 4.340 nan 0.000 0.246 28 R C 2.634 178.975 176.300 0.069 0.000 1.146 28 R CA 3.501 59.642 56.100 0.069 0.000 0.962 28 R CB -0.406 29.932 30.300 0.064 0.000 0.863 28 R HN -0.303 7.946 8.270 0.089 0.075 0.442 29 E N -1.694 118.563 120.200 0.095 0.000 2.070 29 E HA -0.335 nan 4.350 nan 0.000 0.197 29 E C 2.025 178.654 176.600 0.048 0.000 1.004 29 E CA 2.833 59.278 56.400 0.074 0.000 0.805 29 E CB -0.729 29.022 29.700 0.085 0.000 0.744 29 E HN -0.448 7.897 8.360 0.132 0.094 0.451 30 A N -2.142 120.710 122.820 0.053 0.000 1.917 30 A HA -0.191 nan 4.320 nan 0.000 0.219 30 A C 2.621 180.220 177.584 0.024 0.000 1.182 30 A CA 2.817 54.875 52.037 0.035 0.000 0.633 30 A CB -0.787 18.237 19.000 0.039 0.000 0.819 30 A HN -0.208 7.906 8.150 0.074 0.079 0.448 31 V N -3.482 116.448 119.914 0.027 0.000 2.427 31 V HA -0.335 nan 4.120 nan 0.000 0.248 31 V C 1.845 177.943 176.094 0.006 0.000 1.051 31 V CA 2.983 65.290 62.300 0.013 0.000 1.048 31 V CB -0.791 31.039 31.823 0.011 0.000 0.666 31 V HN -0.484 7.615 8.190 0.038 0.114 0.456 32 K N 0.309 120.717 120.400 0.014 0.000 2.152 32 K HA -0.386 nan 4.320 nan 0.000 0.206 32 K C 2.060 178.663 176.600 0.004 0.000 1.048 32 K CA 3.526 59.818 56.287 0.009 0.000 0.933 32 K CB -0.295 32.217 32.500 0.018 0.000 0.721 32 K HN -0.291 7.884 8.250 0.024 0.089 0.447 33 K N -3.515 116.888 120.400 0.005 0.000 2.522 33 K HA -0.101 nan 4.320 nan 0.000 0.194 33 K C 0.379 176.977 176.600 -0.004 0.000 1.026 33 K CA -0.250 56.038 56.287 0.001 0.000 1.119 33 K CB -0.477 32.024 32.500 0.002 0.000 0.856 33 K HN -0.805 7.429 8.250 0.010 0.022 0.513 34 G N -0.189 108.607 108.800 -0.007 0.000 2.522 34 G HA2 0.181 nan 3.960 nan 0.000 0.304 34 G HA3 0.181 nan 3.960 nan 0.000 0.304 34 G C -1.790 173.099 174.900 -0.019 0.000 1.210 34 G CA -2.145 42.947 45.100 -0.013 0.000 0.960 34 G HN -0.300 7.785 8.290 -0.006 0.201 0.497 35 S N -2.057 113.628 115.700 -0.024 0.000 2.572 35 S HA -0.135 nan 4.470 nan 0.000 0.267 35 S C -0.043 174.535 174.600 -0.037 0.000 1.361 35 S CA 0.691 58.873 58.200 -0.029 0.000 1.009 35 S CB 0.830 64.011 63.200 -0.033 0.000 0.888 35 S HN 0.160 8.455 8.310 -0.024 0.000 0.553 36 T N 2.502 117.032 114.554 -0.039 0.000 2.824 36 T HA 0.542 nan 4.350 nan 0.000 0.280 36 T C -2.113 172.550 174.700 -0.062 0.000 0.995 36 T CA -0.962 61.109 62.100 -0.048 0.000 1.009 36 T CB 1.083 69.927 68.868 -0.040 0.000 0.955 36 T HN 0.269 8.488 8.240 -0.036 0.000 0.452 37 A N 6.380 129.155 122.820 -0.076 0.000 2.606 37 A HA 1.215 nan 4.320 nan 0.000 0.293 37 A C -3.119 174.402 177.584 -0.105 0.000 1.082 37 A CA -1.178 50.806 52.037 -0.089 0.000 0.685 37 A CB 3.550 22.496 19.000 -0.090 0.000 1.284 37 A HN 1.164 9.164 8.150 -0.077 0.104 0.408 38 L N -5.350 115.806 121.223 -0.111 0.000 2.502 38 L HA 1.036 nan 4.340 nan 0.000 0.253 38 L C -1.899 174.907 176.870 -0.106 0.000 1.070 38 L CA -1.820 52.946 54.840 -0.124 0.000 0.871 38 L CB 3.409 45.389 42.059 -0.131 0.000 1.487 38 L HN 1.022 9.189 8.230 -0.106 0.000 0.408 39 G N -4.330 104.406 108.800 -0.107 0.000 2.720 39 G HA2 0.839 nan 3.960 nan 0.000 0.295 39 G HA3 0.839 nan 3.960 nan 0.000 0.295 39 G C -3.296 171.568 174.900 -0.060 0.000 1.437 39 G CA 0.284 45.348 45.100 -0.059 0.000 0.886 39 G HN 0.464 8.672 8.290 -0.137 0.000 0.509 40 M N -3.253 116.354 119.600 0.011 0.000 2.414 40 M HA 0.636 nan 4.480 nan 0.000 0.287 40 M C -2.127 174.263 176.300 0.150 0.000 1.181 40 M CA -0.204 55.112 55.300 0.026 0.000 0.933 40 M CB 4.193 36.812 32.600 0.032 0.000 1.732 40 M HN 0.322 8.644 8.290 0.055 0.000 0.486 41 K N 1.175 121.641 120.400 0.110 0.000 2.295 41 K HA 0.476 nan 4.320 nan 0.000 0.270 41 K C -0.454 176.283 176.600 0.228 0.000 1.011 41 K CA 1.269 57.598 56.287 0.070 0.000 0.953 41 K CB 0.781 33.299 32.500 0.029 0.000 0.956 41 K HN 0.394 8.674 8.250 0.051 0.000 0.477 42 F N -1.118 118.886 119.950 0.090 0.000 3.231 42 F HA 0.743 nan 4.527 nan 0.000 0.338 42 F C 0.118 175.944 175.800 0.043 0.000 1.331 42 F CA -2.290 55.754 58.000 0.075 0.000 1.035 42 F CB 0.706 39.738 39.000 0.053 0.000 1.578 42 F HN 0.283 8.307 8.300 -0.460 0.000 0.500 43 A N 1.389 124.492 122.820 0.472 0.000 1.970 43 A HA -0.439 nan 4.320 nan 0.000 0.227 43 A C 0.489 178.075 177.584 0.003 0.000 1.568 43 A CA 2.857 55.046 52.037 0.254 0.000 0.813 43 A CB -0.709 18.534 19.000 0.405 0.000 0.833 43 A HN 0.438 9.031 8.150 0.738 0.000 0.492 44 N N -1.470 117.165 118.700 -0.108 0.000 2.536 44 N HA 0.178 nan 4.740 nan 0.000 0.286 44 N C -1.680 173.624 175.510 -0.343 0.000 1.577 44 N CA -1.180 51.771 53.050 -0.165 0.000 0.883 44 N CB 0.872 39.339 38.487 -0.033 0.000 1.390 44 N HN 0.108 8.476 8.380 -0.020 0.000 0.491 45 G N -1.759 106.549 108.800 -0.820 0.000 2.578 45 G HA2 0.619 nan 3.960 nan 0.000 0.302 45 G HA3 0.619 nan 3.960 nan 0.000 0.302 45 G C -3.697 170.580 174.900 -1.038 0.000 1.243 45 G CA 0.369 44.990 45.100 -0.798 0.000 0.843 45 G HN -0.953 6.681 8.290 -1.094 0.000 0.486 46 V N -1.205 118.354 119.914 -0.592 0.000 3.087 46 V HA 0.999 nan 4.120 nan 0.000 0.306 46 V C -2.552 173.650 176.094 0.180 0.000 1.187 46 V CA -1.994 60.196 62.300 -0.183 0.000 0.999 46 V CB 3.910 35.692 31.823 -0.068 0.000 1.049 46 V HN 0.385 8.338 8.190 -0.395 0.000 0.431 47 L N 1.962 123.363 121.223 0.296 0.000 2.371 47 L HA 1.194 nan 4.340 nan 0.000 0.262 47 L C -2.735 174.197 176.870 0.104 0.000 1.006 47 L CA -1.722 53.248 54.840 0.216 0.000 0.818 47 L CB 3.856 45.995 42.059 0.135 0.000 1.354 47 L HN 0.031 8.432 8.230 0.285 0.000 0.415 48 L N 0.613 121.875 121.223 0.064 0.000 2.362 48 L HA 1.019 nan 4.340 nan 0.000 0.271 48 L C -2.358 174.463 176.870 -0.083 0.000 1.002 48 L CA -1.049 53.793 54.840 0.004 0.000 0.818 48 L CB 4.605 46.688 42.059 0.040 0.000 1.298 48 L HN 0.840 9.117 8.230 0.077 0.000 0.420 49 I N 4.021 124.528 120.570 -0.104 0.000 2.649 49 I HA 0.706 nan 4.170 nan 0.000 0.289 49 I C -3.254 172.797 176.117 -0.110 0.000 1.222 49 I CA -1.374 59.845 61.300 -0.136 0.000 1.046 49 I CB 4.162 42.053 38.000 -0.180 0.000 1.272 49 I HN 0.932 9.088 8.210 -0.090 0.000 0.425 50 S N 7.321 122.962 115.700 -0.099 0.000 2.542 50 S HA 0.602 nan 4.470 nan 0.000 0.293 50 S C -2.226 172.333 174.600 -0.069 0.000 1.089 50 S CA -1.976 56.175 58.200 -0.081 0.000 0.961 50 S CB 2.632 65.787 63.200 -0.074 0.000 1.062 50 S HN 1.065 9.204 8.310 -0.102 0.109 0.483 51 D N 5.074 125.439 120.400 -0.059 0.000 2.336 51 D HA 0.120 nan 4.640 nan 0.000 0.249 51 D C -1.371 174.907 176.300 -0.036 0.000 1.213 51 D CA -0.959 53.014 54.000 -0.045 0.000 0.870 51 D CB 0.872 41.649 40.800 -0.039 0.000 1.076 51 D HN -0.031 8.304 8.370 -0.060 0.000 0.483 52 K N 6.959 127.340 120.400 -0.031 0.000 2.142 52 K HA -0.001 nan 4.320 nan 0.000 0.250 52 K C -0.964 175.626 176.600 -0.016 0.000 1.148 52 K CA -0.825 55.448 56.287 -0.023 0.000 1.040 52 K CB -0.163 32.325 32.500 -0.020 0.000 1.569 52 K HN -0.192 8.039 8.250 -0.031 0.000 0.361 53 K N 4.357 124.748 120.400 -0.016 0.000 2.316 53 K HA -0.030 nan 4.320 nan 0.000 0.289 53 K C -0.935 175.660 176.600 -0.008 0.000 1.070 53 K CA -0.138 56.142 56.287 -0.011 0.000 0.928 53 K CB 0.623 33.117 32.500 -0.011 0.000 1.039 53 K HN -0.338 7.901 8.250 -0.019 0.000 0.480 54 V N 4.042 123.953 119.914 -0.005 0.000 2.732 54 V HA 0.221 nan 4.120 nan 0.000 0.310 54 V C -0.990 175.103 176.094 -0.002 0.000 1.053 54 V CA -0.992 61.306 62.300 -0.004 0.000 0.957 54 V CB 1.361 33.183 31.823 -0.002 0.000 1.018 54 V HN 0.243 8.430 8.190 -0.004 0.000 0.452 55 R N 3.843 124.342 120.500 -0.002 0.000 1.756 55 R HA 0.220 nan 4.340 nan 0.000 0.130 55 R C -0.243 176.057 176.300 -0.000 0.000 2.102 55 R CA 0.191 56.291 56.100 -0.001 0.000 1.775 55 R CB 0.599 30.898 30.300 -0.002 0.000 1.379 55 R HN 0.166 8.434 8.270 -0.003 0.000 0.484 56 S N -0.751 114.949 115.700 -0.000 0.000 2.576 56 S HA 0.116 nan 4.470 nan 0.000 0.272 56 S C 1.727 176.328 174.600 0.001 0.000 1.352 56 S CA -0.239 57.962 58.200 0.000 0.000 1.021 56 S CB 0.711 63.911 63.200 -0.000 0.000 0.887 56 S HN -0.050 8.259 8.310 -0.001 0.000 0.542 57 R N 2.479 122.980 120.500 0.001 0.000 2.148 57 R HA -0.139 nan 4.340 nan 0.000 0.223 57 R C 0.896 177.197 176.300 0.002 0.000 1.088 57 R CA 1.880 57.981 56.100 0.002 0.000 0.985 57 R CB -0.186 30.115 30.300 0.002 0.000 0.880 57 R HN 0.547 8.817 8.270 0.001 0.000 0.451 58 L N -2.531 118.693 121.223 0.001 0.000 2.622 58 L HA -0.128 nan 4.340 nan 0.000 0.233 58 L C 0.294 177.164 176.870 0.001 0.000 1.156 58 L CA 0.413 55.254 54.840 0.001 0.000 0.866 58 L CB -0.546 41.514 42.059 0.001 0.000 0.980 58 L HN -0.395 7.791 8.230 0.001 0.045 0.448 59 I N -1.186 119.384 120.570 0.001 0.000 2.662 59 I HA -0.056 nan 4.170 nan 0.000 0.291 59 I C 1.165 177.283 176.117 0.001 0.000 1.046 59 I CA -0.838 60.462 61.300 0.000 0.000 1.361 59 I CB 0.184 38.184 38.000 -0.001 0.000 1.429 59 I HN -0.928 7.212 8.210 0.001 0.071 0.558 60 E N 6.895 127.096 120.200 0.001 0.000 2.452 60 E HA 0.047 nan 4.350 nan 0.000 0.293 60 E C -0.380 176.221 176.600 0.001 0.000 1.535 60 E CA -1.225 55.175 56.400 0.001 0.000 1.816 60 E CB -1.861 27.840 29.700 0.002 0.000 1.494 60 E HN 0.419 8.779 8.360 0.000 0.000 0.464 61 Q N 0.998 120.799 119.800 0.002 0.000 2.478 61 Q HA -0.653 nan 4.340 nan 0.000 0.462 61 Q C 0.773 176.773 176.000 0.001 0.000 0.601 61 Q CA 2.241 58.046 55.803 0.002 0.000 0.953 61 Q CB -2.213 26.527 28.738 0.005 0.000 2.612 61 Q HN -0.224 7.958 8.270 0.002 0.089 1.022 62 N N 0.723 119.424 118.700 0.003 0.000 2.165 62 N HA -0.430 nan 4.740 nan 0.000 0.198 62 N C 2.105 177.614 175.510 -0.002 0.000 0.999 62 N CA 2.714 55.766 53.050 0.002 0.000 0.893 62 N CB -0.406 38.084 38.487 0.006 0.000 1.025 62 N HN 0.260 8.643 8.380 0.005 0.000 0.456 63 S N 0.299 115.998 115.700 -0.001 0.000 2.462 63 S HA -0.299 nan 4.470 nan 0.000 0.243 63 S C 1.200 175.796 174.600 -0.005 0.000 1.003 63 S CA 2.830 61.029 58.200 -0.002 0.000 0.970 63 S CB 0.006 63.205 63.200 -0.001 0.000 0.762 63 S HN -0.268 8.006 8.310 0.000 0.036 0.510 64 I N 1.412 121.978 120.570 -0.007 0.000 2.664 64 I HA -0.041 nan 4.170 nan 0.000 0.291 64 I C -2.127 173.981 176.117 -0.015 0.000 1.120 64 I CA -1.474 59.820 61.300 -0.010 0.000 1.503 64 I CB -0.537 37.458 38.000 -0.009 0.000 1.506 64 I HN -0.382 7.779 8.210 -0.005 0.046 0.621 65 E N 3.400 123.590 120.200 -0.017 0.000 2.366 65 E HA -0.116 nan 4.350 nan 0.000 0.266 65 E C -0.923 175.657 176.600 -0.033 0.000 1.015 65 E CA 0.303 56.688 56.400 -0.024 0.000 0.906 65 E CB 0.184 29.869 29.700 -0.025 0.000 0.979 65 E HN -0.574 7.699 8.360 -0.014 0.078 0.443 66 K N 3.438 123.813 120.400 -0.041 0.000 2.276 66 K HA 0.075 nan 4.320 nan 0.000 0.198 66 K C 0.015 176.574 176.600 -0.068 0.000 1.052 66 K CA 0.736 56.992 56.287 -0.051 0.000 0.984 66 K CB 1.438 33.907 32.500 -0.051 0.000 0.836 66 K HN 0.251 9.015 8.250 -0.039 -0.537 0.490 67 I N -0.259 120.268 120.570 -0.071 0.000 2.325 67 I HA -0.028 nan 4.170 nan 0.000 0.291 67 I C -0.880 175.178 176.117 -0.097 0.000 1.019 67 I CA -0.243 61.001 61.300 -0.093 0.000 1.302 67 I CB 0.272 38.216 38.000 -0.093 0.000 1.401 67 I HN -0.403 8.134 8.210 -0.061 -0.363 0.485 68 Q N 7.313 127.047 119.800 -0.109 0.000 2.365 68 Q HA 0.387 nan 4.340 nan 0.000 0.269 68 Q C -1.664 174.263 176.000 -0.122 0.000 1.061 68 Q CA -2.043 53.704 55.803 -0.094 0.000 0.816 68 Q CB 4.103 32.805 28.738 -0.060 0.000 1.325 68 Q HN 0.677 8.877 8.270 -0.118 0.000 0.446 69 L N 2.279 123.434 121.223 -0.114 0.000 2.350 69 L HA 0.343 nan 4.340 nan 0.000 0.275 69 L C 0.054 176.900 176.870 -0.041 0.000 1.099 69 L CA 0.033 54.798 54.840 -0.125 0.000 0.808 69 L CB 0.969 42.960 42.059 -0.113 0.000 1.149 69 L HN 0.591 8.768 8.230 -0.088 0.000 0.442 70 I N 1.936 122.502 120.570 -0.007 0.000 3.526 70 I HA -0.024 nan 4.170 nan 0.000 0.294 70 I C -0.201 175.939 176.117 0.037 0.000 1.229 70 I CA 0.981 62.303 61.300 0.036 0.000 1.408 70 I CB 1.278 39.327 38.000 0.082 0.000 1.127 70 I HN 0.845 8.939 8.210 -0.021 0.103 0.439 71 D N -1.845 118.590 120.400 0.057 0.000 2.720 71 D HA 0.061 nan 4.640 nan 0.000 0.239 71 D C -1.580 174.806 176.300 0.143 0.000 1.218 71 D CA -0.249 53.811 54.000 0.101 0.000 0.748 71 D CB 2.248 43.119 40.800 0.119 0.000 1.387 71 D HN -0.568 7.830 8.370 0.047 0.000 0.438 72 D N 1.177 121.675 120.400 0.163 0.000 2.322 72 D HA -0.319 nan 4.640 nan 0.000 0.210 72 D C 0.784 177.100 176.300 0.027 0.000 0.983 72 D CA 3.013 57.057 54.000 0.075 0.000 0.902 72 D CB -0.009 40.788 40.800 -0.005 0.000 0.905 72 D HN 0.477 8.946 8.370 0.166 0.000 0.483 73 Y N -5.450 114.966 120.300 0.193 0.000 2.612 73 Y HA 0.179 nan 4.550 nan 0.000 0.250 73 Y C -1.638 174.444 175.900 0.303 0.000 1.175 73 Y CA -1.383 56.851 58.100 0.224 0.000 1.205 73 Y CB -0.347 38.174 38.460 0.101 0.000 1.201 73 Y HN -0.622 8.258 8.280 0.479 -0.313 0.532 74 V N -1.308 118.856 119.914 0.417 0.000 2.852 74 V HA 0.616 nan 4.120 nan 0.000 0.300 74 V C -2.830 173.327 176.094 0.104 0.000 1.205 74 V CA -1.229 61.270 62.300 0.332 0.000 0.940 74 V CB 3.670 35.623 31.823 0.216 0.000 1.047 74 V HN 0.082 8.355 8.190 0.317 0.107 0.429 75 A N 6.998 129.823 122.820 0.009 0.000 2.485 75 A HA 1.175 nan 4.320 nan 0.000 0.292 75 A C -2.975 174.606 177.584 -0.005 0.000 1.147 75 A CA -2.192 49.735 52.037 -0.184 0.000 0.750 75 A CB 4.195 22.802 19.000 -0.654 0.000 1.331 75 A HN 0.766 9.041 8.150 0.208 0.000 0.419 76 A N -2.669 120.104 122.820 -0.078 0.000 2.594 76 A HA 0.904 nan 4.320 nan 0.000 0.295 76 A C -2.963 174.510 177.584 -0.185 0.000 1.071 76 A CA -0.882 51.057 52.037 -0.163 0.000 0.685 76 A CB 3.729 22.544 19.000 -0.308 0.000 1.285 76 A HN 0.775 8.750 8.150 -0.115 0.106 0.405 77 V N 0.755 120.539 119.914 -0.217 0.000 2.735 77 V HA 0.786 nan 4.120 nan 0.000 0.310 77 V C -2.411 173.567 176.094 -0.194 0.000 1.061 77 V CA -1.842 60.358 62.300 -0.167 0.000 0.913 77 V CB 3.752 35.498 31.823 -0.128 0.000 1.005 77 V HN 0.126 8.154 8.190 -0.270 0.000 0.428 78 T N 8.682 123.149 114.554 -0.145 0.000 2.916 78 T HA 0.734 nan 4.350 nan 0.000 0.292 78 T C -1.974 172.673 174.700 -0.088 0.000 1.064 78 T CA -1.732 60.289 62.100 -0.132 0.000 1.011 78 T CB 1.762 70.559 68.868 -0.119 0.000 1.152 78 T HN 0.091 8.260 8.240 -0.117 0.000 0.510 79 S N 3.451 119.108 115.700 -0.072 0.000 2.566 79 S HA 0.440 nan 4.470 nan 0.000 0.273 79 S C -1.642 172.941 174.600 -0.028 0.000 1.157 79 S CA 0.030 58.202 58.200 -0.048 0.000 0.938 79 S CB 2.233 65.402 63.200 -0.052 0.000 1.087 79 S HN 0.921 9.184 8.310 -0.078 0.000 0.474 80 G N 3.718 112.509 108.800 -0.015 0.000 2.240 80 G HA2 -0.079 nan 3.960 nan 0.000 0.199 80 G HA3 -0.079 nan 3.960 nan 0.000 0.199 80 G C -1.959 172.944 174.900 0.004 0.000 1.342 80 G CA -0.315 44.785 45.100 -0.000 0.000 1.145 80 G HN -0.074 8.205 8.290 -0.018 0.000 0.477 81 L N 3.383 124.615 121.223 0.015 0.000 2.565 81 L HA 0.085 nan 4.340 nan 0.000 0.275 81 L C 1.428 178.307 176.870 0.015 0.000 1.137 81 L CA -0.010 54.840 54.840 0.016 0.000 0.915 81 L CB -1.831 40.241 42.059 0.022 0.000 1.232 81 L HN 0.429 8.565 8.230 0.022 0.107 0.473 82 V N 9.291 129.209 119.914 0.007 0.000 2.233 82 V HA -0.495 nan 4.120 nan 0.000 0.252 82 V C 1.186 177.289 176.094 0.015 0.000 1.063 82 V CA 4.175 66.478 62.300 0.005 0.000 1.032 82 V CB -0.186 31.637 31.823 0.001 0.000 0.645 82 V HN 0.491 8.683 8.190 0.004 0.000 0.446 83 A N -2.599 120.232 122.820 0.019 0.000 1.892 83 A HA -0.320 nan 4.320 nan 0.000 0.218 83 A C 1.857 179.470 177.584 0.049 0.000 1.188 83 A CA 3.436 55.489 52.037 0.027 0.000 0.631 83 A CB -0.939 18.073 19.000 0.020 0.000 0.822 83 A HN 0.366 8.525 8.150 0.014 0.000 0.447 84 D N -0.785 119.652 120.400 0.061 0.000 2.144 84 D HA -0.280 nan 4.640 nan 0.000 0.199 84 D C 1.924 178.290 176.300 0.109 0.000 0.984 84 D CA 2.796 56.875 54.000 0.131 0.000 0.834 84 D CB -0.544 40.343 40.800 0.145 0.000 0.955 84 D HN -0.287 8.109 8.370 0.043 0.000 0.465 85 A N 0.263 123.112 122.820 0.049 0.000 1.835 85 A HA -0.309 nan 4.320 nan 0.000 0.215 85 A C 1.666 179.259 177.584 0.015 0.000 1.199 85 A CA 3.158 55.202 52.037 0.011 0.000 0.615 85 A CB -0.671 18.323 19.000 -0.010 0.000 0.838 85 A HN 0.222 8.397 8.150 0.041 0.000 0.444 86 R N -1.476 119.037 120.500 0.022 0.000 2.143 86 R HA -0.411 nan 4.340 nan 0.000 0.239 86 R C 1.907 178.235 176.300 0.047 0.000 1.126 86 R CA 3.469 59.585 56.100 0.027 0.000 0.927 86 R CB -0.011 30.305 30.300 0.026 0.000 0.860 86 R HN -0.355 7.927 8.270 0.021 0.000 0.433 87 V N -0.453 119.500 119.914 0.065 0.000 2.324 87 V HA -0.345 nan 4.120 nan 0.000 0.250 87 V C 1.840 177.981 176.094 0.079 0.000 1.060 87 V CA 3.494 65.847 62.300 0.088 0.000 1.042 87 V CB -0.704 31.193 31.823 0.123 0.000 0.650 87 V HN -0.591 7.639 8.190 0.066 0.000 0.450 88 L N -1.204 120.031 121.223 0.020 0.000 2.046 88 L HA -0.320 nan 4.340 nan 0.000 0.208 88 L C 1.831 178.757 176.870 0.093 0.000 1.077 88 L CA 3.239 58.047 54.840 -0.053 0.000 0.747 88 L CB -0.388 41.573 42.059 -0.163 0.000 0.896 88 L HN -0.532 7.636 8.230 0.030 0.080 0.432 89 V N 0.522 120.480 119.914 0.073 0.000 2.255 89 V HA -0.584 nan 4.120 nan 0.000 0.247 89 V C 2.072 178.227 176.094 0.103 0.000 1.051 89 V CA 4.927 67.282 62.300 0.092 0.000 1.018 89 V CB -1.047 30.800 31.823 0.040 0.000 0.641 89 V HN 0.378 8.513 8.190 0.040 0.079 0.445 90 D N -0.064 120.389 120.400 0.089 0.000 2.149 90 D HA -0.340 nan 4.640 nan 0.000 0.198 90 D C 2.057 178.411 176.300 0.091 0.000 0.990 90 D CA 3.622 57.668 54.000 0.076 0.000 0.839 90 D CB -0.330 40.513 40.800 0.072 0.000 0.948 90 D HN -0.148 8.269 8.370 0.079 0.000 0.460 91 F N 0.690 120.636 119.950 -0.007 0.000 2.095 91 F HA -0.466 nan 4.527 nan 0.000 0.298 91 F C 0.872 176.661 175.800 -0.019 0.000 1.104 91 F CA 3.521 61.510 58.000 -0.018 0.000 1.232 91 F CB -0.053 38.916 39.000 -0.050 0.000 0.987 91 F HN -0.281 8.098 8.300 0.256 0.075 0.475 92 A N -0.967 121.879 122.820 0.044 0.000 1.902 92 A HA -0.392 nan 4.320 nan 0.000 0.217 92 A C 2.031 179.543 177.584 -0.120 0.000 1.181 92 A CA 3.208 55.208 52.037 -0.061 0.000 0.623 92 A CB -0.899 18.180 19.000 0.131 0.000 0.818 92 A HN -0.134 8.086 8.150 0.234 0.070 0.443 93 R N -1.104 119.367 120.500 -0.048 0.000 2.097 93 R HA -0.372 nan 4.340 nan 0.000 0.236 93 R C 2.387 178.631 176.300 -0.093 0.000 1.135 93 R CA 3.574 59.646 56.100 -0.045 0.000 0.934 93 R CB 0.018 30.311 30.300 -0.011 0.000 0.846 93 R HN -0.188 8.014 8.270 0.006 0.071 0.431 94 I N -3.443 117.049 120.570 -0.130 0.000 2.315 94 I HA -0.336 nan 4.170 nan 0.000 0.248 94 I C 1.313 177.301 176.117 -0.215 0.000 1.117 94 I CA 3.713 64.927 61.300 -0.143 0.000 1.404 94 I CB -0.292 37.633 38.000 -0.125 0.000 1.071 94 I HN -0.119 8.020 8.210 -0.118 0.000 0.419 95 S N 0.978 116.458 115.700 -0.365 0.000 2.383 95 S HA -0.466 nan 4.470 nan 0.000 0.229 95 S C 2.065 176.533 174.600 -0.219 0.000 1.030 95 S CA 3.559 61.517 58.200 -0.403 0.000 1.002 95 S CB -0.264 62.553 63.200 -0.639 0.000 0.829 95 S HN 0.165 8.043 8.310 -0.447 0.165 0.467 96 A N 1.108 123.826 122.820 -0.171 0.000 1.845 96 A HA -0.277 nan 4.320 nan 0.000 0.215 96 A C 2.223 179.764 177.584 -0.072 0.000 1.195 96 A CA 3.151 55.125 52.037 -0.105 0.000 0.616 96 A CB -0.964 17.994 19.000 -0.069 0.000 0.832 96 A HN 0.345 8.180 8.150 -0.182 0.206 0.443 97 Q N -1.842 117.917 119.800 -0.068 0.000 2.133 97 Q HA -0.442 nan 4.340 nan 0.000 0.208 97 Q C 2.780 178.751 176.000 -0.048 0.000 0.991 97 Q CA 2.678 58.453 55.803 -0.047 0.000 0.867 97 Q CB -0.832 27.880 28.738 -0.045 0.000 0.911 97 Q HN -0.307 7.916 8.270 -0.079 0.000 0.417 98 Q N -0.881 118.876 119.800 -0.071 0.000 2.045 98 Q HA -0.434 nan 4.340 nan 0.000 0.206 98 Q C 2.222 178.203 176.000 -0.031 0.000 0.991 98 Q CA 3.332 59.097 55.803 -0.063 0.000 0.851 98 Q CB -0.353 28.333 28.738 -0.087 0.000 0.911 98 Q HN 0.269 8.481 8.270 -0.098 -0.000 0.418 99 E N -0.610 119.586 120.200 -0.006 0.000 2.110 99 E HA -0.364 nan 4.350 nan 0.000 0.193 99 E C 2.199 178.854 176.600 0.093 0.000 0.988 99 E CA 2.900 59.353 56.400 0.088 0.000 0.804 99 E CB -0.274 29.465 29.700 0.065 0.000 0.745 99 E HN -0.657 7.679 8.360 -0.039 0.000 0.458 100 K N -0.746 119.670 120.400 0.026 0.000 2.032 100 K HA -0.340 nan 4.320 nan 0.000 0.209 100 K C 2.767 179.372 176.600 0.008 0.000 1.048 100 K CA 3.298 59.596 56.287 0.017 0.000 0.927 100 K CB -0.096 32.401 32.500 -0.004 0.000 0.712 100 K HN -0.603 7.648 8.250 0.000 0.000 0.441 101 V N -1.751 118.153 119.914 -0.016 0.000 2.626 101 V HA -0.260 nan 4.120 nan 0.000 0.252 101 V C 1.642 177.697 176.094 -0.064 0.000 1.067 101 V CA 2.979 65.258 62.300 -0.035 0.000 1.081 101 V CB -0.442 31.357 31.823 -0.040 0.000 0.686 101 V HN 0.136 8.315 8.190 -0.019 0.000 0.468 102 T N -0.610 113.886 114.554 -0.097 0.000 2.953 102 T HA -0.068 nan 4.350 nan 0.000 0.247 102 T C 1.099 175.629 174.700 -0.285 0.000 1.029 102 T CA 1.929 63.890 62.100 -0.232 0.000 1.144 102 T CB 0.497 69.147 68.868 -0.363 0.000 0.870 102 T HN -0.361 7.820 8.240 -0.060 0.022 0.446 103 Y N -0.551 119.727 120.300 -0.037 0.000 2.500 103 Y HA 0.175 nan 4.550 nan 0.000 0.270 103 Y C 1.176 177.054 175.900 -0.036 0.000 1.134 103 Y CA 0.667 58.745 58.100 -0.036 0.000 1.293 103 Y CB 0.792 39.228 38.460 -0.040 0.000 1.063 103 Y HN 0.126 8.443 8.280 0.063 0.000 0.534 104 G N -1.996 106.858 108.800 0.091 0.000 2.199 104 G HA2 -0.417 nan 3.960 nan 0.000 0.254 104 G HA3 -0.417 nan 3.960 nan 0.000 0.254 104 G C -0.690 174.226 174.900 0.026 0.000 0.982 104 G CA 0.012 45.136 45.100 0.040 0.000 0.632 104 G HN -0.038 8.165 8.290 0.066 0.127 0.529 105 S N -1.335 114.391 115.700 0.044 0.000 2.556 105 S HA 0.068 nan 4.470 nan 0.000 0.280 105 S C -1.656 172.929 174.600 -0.025 0.000 1.141 105 S CA -0.431 57.762 58.200 -0.012 0.000 0.883 105 S CB 1.535 64.713 63.200 -0.038 0.000 1.103 105 S HN -0.412 7.889 8.310 0.106 0.072 0.453 106 L N 8.142 129.332 121.223 -0.055 0.000 2.395 106 L HA 0.199 nan 4.340 nan 0.000 0.268 106 L C -1.260 175.556 176.870 -0.091 0.000 1.223 106 L CA -0.738 54.061 54.840 -0.067 0.000 1.093 106 L CB -1.424 40.600 42.059 -0.059 0.000 1.349 106 L HN 0.266 8.455 8.230 -0.068 0.000 0.427 107 V N 6.456 126.305 119.914 -0.108 0.000 2.261 107 V HA -0.143 nan 4.120 nan 0.000 0.246 107 V C -0.977 175.061 176.094 -0.095 0.000 1.047 107 V CA 2.299 64.534 62.300 -0.109 0.000 1.015 107 V CB 0.489 32.230 31.823 -0.137 0.000 0.642 107 V HN -0.223 7.967 8.190 -0.121 -0.073 0.446 108 N N -3.191 115.441 118.700 -0.112 0.000 2.483 108 N HA 0.225 nan 4.740 nan 0.000 0.267 108 N C 0.737 176.172 175.510 -0.125 0.000 0.998 108 N CA -1.372 51.621 53.050 -0.096 0.000 0.918 108 N CB 0.949 39.377 38.487 -0.099 0.000 1.215 108 N HN -0.686 7.610 8.380 -0.139 0.000 0.500 109 I N 6.791 127.297 120.570 -0.106 0.000 2.493 109 I HA -0.385 nan 4.170 nan 0.000 0.254 109 I C 0.197 176.092 176.117 -0.370 0.000 1.160 109 I CA 2.362 63.563 61.300 -0.166 0.000 1.445 109 I CB 0.369 38.339 38.000 -0.050 0.000 1.086 109 I HN 0.084 8.531 8.210 -0.053 -0.268 0.433 110 E N 0.362 120.318 120.200 -0.407 0.000 2.118 110 E HA -0.495 nan 4.350 nan 0.000 0.195 110 E C 1.677 177.998 176.600 -0.465 0.000 0.992 110 E CA 3.666 59.638 56.400 -0.713 0.000 0.804 110 E CB -0.524 29.001 29.700 -0.291 0.000 0.741 110 E HN 0.393 8.913 8.360 -0.206 -0.285 0.458 111 N N -0.420 118.108 118.700 -0.286 0.000 2.120 111 N HA -0.261 nan 4.740 nan 0.000 0.188 111 N C 2.097 177.462 175.510 -0.242 0.000 1.024 111 N CA 2.982 55.903 53.050 -0.214 0.000 0.852 111 N CB 0.098 38.489 38.487 -0.159 0.000 1.003 111 N HN -0.705 7.537 8.380 -0.240 -0.006 0.424 112 L N -0.349 120.701 121.223 -0.288 0.000 2.013 112 L HA -0.301 nan 4.340 nan 0.000 0.212 112 L C 1.497 178.109 176.870 -0.430 0.000 1.073 112 L CA 3.145 57.795 54.840 -0.317 0.000 0.753 112 L CB -0.254 41.609 42.059 -0.325 0.000 0.890 112 L HN -0.639 7.341 8.230 -0.280 0.081 0.432 113 V N -1.166 118.384 119.914 -0.607 0.000 2.343 113 V HA -0.544 nan 4.120 nan 0.000 0.247 113 V C 1.472 177.390 176.094 -0.293 0.000 1.051 113 V CA 4.181 66.081 62.300 -0.666 0.000 1.036 113 V CB -0.698 30.720 31.823 -0.676 0.000 0.654 113 V HN -0.431 7.388 8.190 -0.617 0.000 0.451 114 K N -0.485 119.774 120.400 -0.236 0.000 2.074 114 K HA -0.467 nan 4.320 nan 0.000 0.209 114 K C 1.944 178.515 176.600 -0.049 0.000 1.048 114 K CA 4.104 60.327 56.287 -0.105 0.000 0.926 114 K CB -0.466 31.980 32.500 -0.091 0.000 0.713 114 K HN -0.227 7.836 8.250 -0.312 0.000 0.444 115 R N -0.931 119.534 120.500 -0.057 0.000 2.073 115 R HA -0.255 nan 4.340 nan 0.000 0.234 115 R C 2.043 178.441 176.300 0.163 0.000 1.134 115 R CA 3.395 59.523 56.100 0.046 0.000 0.952 115 R CB 0.028 30.340 30.300 0.020 0.000 0.850 115 R HN -0.359 7.839 8.270 -0.120 0.000 0.433 116 V N -1.005 118.991 119.914 0.136 0.000 2.626 116 V HA -0.263 nan 4.120 nan 0.000 0.252 116 V C 1.219 177.330 176.094 0.028 0.000 1.067 116 V CA 2.747 65.169 62.300 0.203 0.000 1.081 116 V CB -0.660 31.286 31.823 0.206 0.000 0.686 116 V HN -0.565 7.618 8.190 -0.013 0.000 0.468 117 A N -0.258 122.578 122.820 0.027 0.000 1.873 117 A HA -0.315 nan 4.320 nan 0.000 0.215 117 A C 1.672 179.265 177.584 0.015 0.000 1.186 117 A CA 3.520 55.573 52.037 0.026 0.000 0.616 117 A CB -0.743 18.281 19.000 0.041 0.000 0.823 117 A HN 0.643 8.703 8.150 0.006 0.094 0.442 118 D N -0.956 119.462 120.400 0.030 0.000 2.123 118 D HA -0.343 nan 4.640 nan 0.000 0.196 118 D C 2.573 178.898 176.300 0.042 0.000 0.992 118 D CA 3.409 57.439 54.000 0.050 0.000 0.833 118 D CB -0.701 40.137 40.800 0.064 0.000 0.954 118 D HN 0.147 8.537 8.370 0.033 0.000 0.455 119 Q N -0.660 119.116 119.800 -0.040 0.000 2.077 119 Q HA -0.344 nan 4.340 nan 0.000 0.206 119 Q C 2.558 178.513 176.000 -0.075 0.000 0.989 119 Q CA 2.992 58.701 55.803 -0.157 0.000 0.853 119 Q CB -0.176 28.197 28.738 -0.609 0.000 0.907 119 Q HN -0.493 7.756 8.270 -0.025 0.006 0.418 120 M N -1.389 118.124 119.600 -0.146 0.000 2.099 120 M HA -0.340 nan 4.480 nan 0.000 0.262 120 M C 2.516 178.889 176.300 0.121 0.000 1.067 120 M CA 3.734 59.000 55.300 -0.057 0.000 1.124 120 M CB -0.151 32.398 32.600 -0.085 0.000 1.353 120 M HN -0.714 7.402 8.290 -0.179 0.067 0.410 121 Q N -0.816 119.044 119.800 0.101 0.000 2.197 121 Q HA -0.335 nan 4.340 nan 0.000 0.207 121 Q C 2.938 179.051 176.000 0.187 0.000 0.984 121 Q CA 3.138 59.013 55.803 0.120 0.000 0.869 121 Q CB -0.497 28.296 28.738 0.091 0.000 0.906 121 Q HN 0.006 8.252 8.270 0.058 0.059 0.426 122 Q N -0.351 119.610 119.800 0.269 0.000 2.061 122 Q HA -0.314 nan 4.340 nan 0.000 0.204 122 Q C 2.087 178.335 176.000 0.414 0.000 0.984 122 Q CA 3.244 59.275 55.803 0.379 0.000 0.846 122 Q CB -0.016 28.928 28.738 0.345 0.000 0.902 122 Q HN 0.119 8.514 8.270 0.231 0.014 0.421 123 Y N -3.738 116.657 120.300 0.158 0.000 2.639 123 Y HA -0.113 nan 4.550 nan 0.000 0.297 123 Y C 1.105 177.038 175.900 0.054 0.000 1.151 123 Y CA 1.148 59.316 58.100 0.114 0.000 1.335 123 Y CB -0.971 37.547 38.460 0.097 0.000 0.994 123 Y HN -0.528 8.251 8.280 0.832 0.000 0.548 124 T N -1.298 113.367 114.554 0.185 0.000 3.023 124 T HA -0.078 nan 4.350 nan 0.000 0.266 124 T C 0.339 175.008 174.700 -0.052 0.000 1.093 124 T CA 2.442 64.572 62.100 0.049 0.000 1.129 124 T CB -0.086 68.801 68.868 0.031 0.000 0.899 124 T HN -0.352 7.810 8.240 0.222 0.211 0.491 125 Q N -3.312 116.449 119.800 -0.065 0.000 2.254 125 Q HA 0.062 nan 4.340 nan 0.000 0.259 125 Q C 1.791 177.615 176.000 -0.293 0.000 0.815 125 Q CA 0.393 56.064 55.803 -0.220 0.000 0.961 125 Q CB 1.645 30.204 28.738 -0.297 0.000 1.140 125 Q HN -0.397 7.748 8.270 0.024 0.140 0.502 126 Y N 3.336 123.588 120.300 -0.079 0.000 3.127 126 Y HA -0.332 nan 4.550 nan 0.000 0.387 126 Y C 0.554 176.386 175.900 -0.114 0.000 1.029 126 Y CA 0.409 58.446 58.100 -0.106 0.000 1.905 126 Y CB -2.375 35.996 38.460 -0.149 0.000 2.007 126 Y HN -0.320 7.990 8.280 0.051 0.000 0.435 127 G N 1.359 110.142 108.800 -0.029 0.000 2.614 127 G HA2 -0.434 nan 3.960 nan 0.000 0.303 127 G HA3 -0.434 nan 3.960 nan 0.000 0.303 127 G C 0.326 175.210 174.900 -0.026 0.000 1.270 127 G CA -0.559 44.525 45.100 -0.026 0.000 0.988 127 G HN -0.033 8.109 8.290 -0.096 0.090 0.551 128 G N 0.224 109.010 108.800 -0.023 0.000 2.435 128 G HA2 -0.199 nan 3.960 nan 0.000 0.277 128 G HA3 -0.199 nan 3.960 nan 0.000 0.277 128 G C -1.135 173.737 174.900 -0.048 0.000 0.612 128 G CA 0.968 46.050 45.100 -0.030 0.000 2.058 128 G HN -0.025 8.256 8.290 -0.015 0.000 0.554 129 V N 0.768 120.656 119.914 -0.043 0.000 2.903 129 V HA 0.070 nan 4.120 nan 0.000 0.289 129 V C -2.298 173.806 176.094 0.018 0.000 1.355 129 V CA -0.665 61.611 62.300 -0.041 0.000 0.953 129 V CB 3.458 35.186 31.823 -0.158 0.000 1.102 129 V HN -0.306 7.826 8.190 -0.030 0.039 0.435 130 R N 7.644 128.158 120.500 0.023 0.000 2.316 130 R HA 0.366 nan 4.340 nan 0.000 0.314 130 R C -1.513 174.795 176.300 0.014 0.000 1.069 130 R CA -1.418 54.692 56.100 0.017 0.000 0.959 130 R CB 0.415 30.709 30.300 -0.011 0.000 0.987 130 R HN 0.269 8.543 8.270 0.007 0.000 0.446 131 P HA -0.084 nan 4.420 nan 0.000 0.269 131 P C -1.286 175.969 177.300 -0.074 0.000 1.211 131 P CA 0.001 63.128 63.100 0.045 0.000 0.781 131 P CB 0.497 32.240 31.700 0.071 0.000 0.877 132 Y N -0.483 119.762 120.300 -0.092 0.000 2.436 132 Y HA -0.155 nan 4.550 nan 0.000 0.336 132 Y C 1.069 176.939 175.900 -0.050 0.000 1.049 132 Y CA 1.078 59.111 58.100 -0.112 0.000 1.294 132 Y CB 0.062 38.408 38.460 -0.191 0.000 1.179 132 Y HN 0.209 8.596 8.280 0.178 0.000 0.520 133 G N 4.754 113.606 108.800 0.087 0.000 3.343 133 G HA2 0.002 nan 3.960 nan 0.000 0.264 133 G HA3 0.002 nan 3.960 nan 0.000 0.264 133 G C -2.711 172.224 174.900 0.058 0.000 0.884 133 G CA -0.190 44.948 45.100 0.064 0.000 1.916 133 G HN 0.665 9.315 8.290 0.047 -0.333 0.618 134 V N 0.687 120.636 119.914 0.059 0.000 3.225 134 V HA 0.736 nan 4.120 nan 0.000 0.293 134 V C -2.853 173.245 176.094 0.007 0.000 1.405 134 V CA -1.437 60.878 62.300 0.025 0.000 1.038 134 V CB 3.532 35.367 31.823 0.020 0.000 1.123 134 V HN -0.618 7.572 8.190 0.074 0.044 0.447 135 S N 1.716 117.404 115.700 -0.020 0.000 2.549 135 S HA 0.993 nan 4.470 nan 0.000 0.280 135 S C -2.248 172.300 174.600 -0.086 0.000 1.109 135 S CA -1.116 57.063 58.200 -0.034 0.000 0.905 135 S CB 3.728 66.916 63.200 -0.021 0.000 1.081 135 S HN 0.435 8.729 8.310 -0.027 0.000 0.477 136 L N -2.386 118.759 121.223 -0.129 0.000 2.600 136 L HA 1.011 nan 4.340 nan 0.000 0.257 136 L C -2.123 174.573 176.870 -0.291 0.000 1.048 136 L CA -0.705 53.984 54.840 -0.252 0.000 0.869 136 L CB 3.352 45.177 42.059 -0.390 0.000 1.482 136 L HN 0.772 8.952 8.230 -0.084 0.000 0.408 137 I N -6.256 114.102 120.570 -0.353 0.000 2.498 137 I HA 0.781 nan 4.170 nan 0.000 0.290 137 I C -1.758 174.174 176.117 -0.308 0.000 1.032 137 I CA -1.819 59.342 61.300 -0.232 0.000 1.073 137 I CB 3.001 40.931 38.000 -0.118 0.000 1.251 137 I HN 0.603 8.600 8.210 -0.356 0.000 0.426 138 F N 6.364 126.384 119.950 0.115 0.000 2.436 138 F HA 0.768 nan 4.527 nan 0.000 0.340 138 F C -1.526 174.394 175.800 0.199 0.000 1.113 138 F CA -1.756 56.319 58.000 0.126 0.000 1.022 138 F CB 2.267 41.328 39.000 0.102 0.000 1.128 138 F HN 0.613 8.984 8.300 0.296 0.107 0.466 139 A N 2.228 125.258 122.820 0.349 0.000 2.549 139 A HA 0.914 nan 4.320 nan 0.000 0.297 139 A C -1.630 176.171 177.584 0.362 0.000 1.061 139 A CA -0.939 51.285 52.037 0.312 0.000 0.690 139 A CB 3.413 22.549 19.000 0.227 0.000 1.287 139 A HN 0.571 8.912 8.150 0.318 0.000 0.402 140 G N -0.135 108.833 108.800 0.280 0.000 2.315 140 G HA2 0.249 nan 3.960 nan 0.000 0.294 140 G HA3 0.249 nan 3.960 nan 0.000 0.294 140 G C -3.306 171.672 174.900 0.131 0.000 1.300 140 G CA 0.838 46.091 45.100 0.255 0.000 0.843 140 G HN 0.143 8.568 8.290 0.225 0.000 0.527 141 I N 0.430 121.063 120.570 0.104 0.000 2.389 141 I HA 0.792 nan 4.170 nan 0.000 0.288 141 I C -2.355 173.816 176.117 0.090 0.000 0.999 141 I CA -3.187 58.155 61.300 0.070 0.000 1.129 141 I CB 1.774 39.781 38.000 0.011 0.000 1.288 141 I HN -0.440 7.858 8.210 0.147 0.000 0.444 142 D N 8.002 128.437 120.400 0.059 0.000 2.616 142 D HA 0.355 nan 4.640 nan 0.000 0.260 142 D C 0.107 176.405 176.300 -0.004 0.000 1.158 142 D CA -1.175 52.838 54.000 0.022 0.000 1.085 142 D CB 1.334 42.145 40.800 0.018 0.000 1.222 142 D HN 0.448 8.766 8.370 0.061 0.088 0.626 143 Q N -1.029 118.754 119.800 -0.028 0.000 2.197 143 Q HA -0.275 nan 4.340 nan 0.000 0.207 143 Q C 1.554 177.543 176.000 -0.018 0.000 0.984 143 Q CA 2.566 58.349 55.803 -0.034 0.000 0.869 143 Q CB -0.085 28.624 28.738 -0.048 0.000 0.906 143 Q HN -0.050 8.197 8.270 -0.039 0.000 0.426 144 I N -4.076 116.491 120.570 -0.005 0.000 2.286 144 I HA -0.178 nan 4.170 nan 0.000 0.245 144 I C 0.608 176.728 176.117 0.005 0.000 1.104 144 I CA 1.047 62.349 61.300 0.003 0.000 1.397 144 I CB 0.894 38.905 38.000 0.020 0.000 1.072 144 I HN -0.067 8.413 8.210 -0.002 -0.271 0.417 145 G N -3.650 105.157 108.800 0.011 0.000 2.332 145 G HA2 -0.062 nan 3.960 nan 0.000 0.265 145 G HA3 -0.062 nan 3.960 nan 0.000 0.265 145 G C -3.473 171.431 174.900 0.006 0.000 1.329 145 G CA -0.130 44.970 45.100 0.000 0.000 0.949 145 G HN -0.456 8.032 8.290 0.019 -0.187 0.476 146 P HA 0.345 nan 4.420 nan 0.000 0.276 146 P C -1.803 175.502 177.300 0.010 0.000 1.235 146 P CA 0.121 63.199 63.100 -0.036 0.000 0.772 146 P CB 0.202 31.827 31.700 -0.125 0.000 0.871 147 R N 0.891 121.436 120.500 0.075 0.000 2.837 147 R HA 0.779 nan 4.340 nan 0.000 0.271 147 R C -2.008 174.381 176.300 0.147 0.000 0.993 147 R CA -1.669 54.509 56.100 0.131 0.000 0.931 147 R CB 4.466 34.983 30.300 0.361 0.000 1.206 147 R HN 0.937 9.156 8.270 0.091 0.105 0.474 148 L N 0.337 121.561 121.223 0.001 0.000 2.562 148 L HA 0.617 nan 4.340 nan 0.000 0.266 148 L C -2.398 174.386 176.870 -0.143 0.000 0.949 148 L CA 0.047 54.921 54.840 0.057 0.000 0.879 148 L CB 3.385 45.447 42.059 0.006 0.000 1.278 148 L HN 0.000 8.067 8.230 -0.271 0.000 0.404 149 F N 5.342 125.416 119.950 0.206 0.000 2.588 149 F HA 0.859 nan 4.527 nan 0.000 0.314 149 F C -2.028 173.912 175.800 0.233 0.000 1.069 149 F CA -1.582 56.571 58.000 0.255 0.000 0.931 149 F CB 4.422 43.567 39.000 0.241 0.000 1.260 149 F HN 1.135 9.649 8.300 0.537 0.108 0.465 150 D N -0.436 120.225 120.400 0.435 0.000 2.527 150 D HA 0.678 nan 4.640 nan 0.000 0.233 150 D C -2.383 174.073 176.300 0.260 0.000 1.063 150 D CA -2.064 52.074 54.000 0.230 0.000 0.880 150 D CB 3.598 44.420 40.800 0.038 0.000 1.457 150 D HN 0.382 9.063 8.370 0.520 0.000 0.475 151 C N 0.278 119.672 119.300 0.157 0.000 2.701 151 C HA 0.674 nan 4.460 nan 0.000 0.336 151 C C -2.115 172.920 174.990 0.076 0.000 1.123 151 C CA -1.434 57.677 59.018 0.154 0.000 1.326 151 C CB 2.943 30.821 27.740 0.230 0.000 1.833 151 C HN 0.615 8.887 8.230 0.070 0.000 0.473 152 D N 6.061 126.505 120.400 0.073 0.000 2.442 152 D HA 0.564 nan 4.640 nan 0.000 0.254 152 D C -1.242 175.085 176.300 0.046 0.000 1.069 152 D CA -2.711 51.318 54.000 0.048 0.000 1.017 152 D CB -0.362 40.468 40.800 0.051 0.000 1.172 152 D HN -0.204 8.222 8.370 0.092 0.000 0.561 153 P HA -0.190 nan 4.420 nan 0.000 0.218 153 P C -0.625 176.709 177.300 0.057 0.000 1.146 153 P CA 2.396 65.530 63.100 0.056 0.000 0.813 153 P CB -0.176 31.559 31.700 0.059 0.000 0.778 154 A N -5.891 116.958 122.820 0.048 0.000 2.119 154 A HA -0.108 nan 4.320 nan 0.000 0.217 154 A C 0.633 178.249 177.584 0.052 0.000 1.153 154 A CA 0.548 52.611 52.037 0.044 0.000 0.692 154 A CB -0.415 18.605 19.000 0.033 0.000 0.799 154 A HN -0.248 8.122 8.150 0.046 -0.193 0.458 155 G N -3.412 105.421 108.800 0.055 0.000 2.134 155 G HA2 -0.299 nan 3.960 nan 0.000 0.209 155 G HA3 -0.299 nan 3.960 nan 0.000 0.209 155 G C -0.428 174.512 174.900 0.067 0.000 0.993 155 G CA -0.193 44.941 45.100 0.057 0.000 0.669 155 G HN -0.169 8.064 8.290 0.055 0.089 0.519 156 T N 2.473 117.071 114.554 0.073 0.000 2.869 156 T HA 0.117 nan 4.350 nan 0.000 0.295 156 T C -1.349 173.422 174.700 0.117 0.000 0.987 156 T CA 1.093 63.243 62.100 0.083 0.000 1.109 156 T CB 1.022 69.935 68.868 0.075 0.000 0.932 156 T HN 0.021 8.553 8.240 0.067 -0.252 0.518 157 I N 4.400 125.047 120.570 0.128 0.000 2.533 157 I HA 0.502 nan 4.170 nan 0.000 0.290 157 I C -2.294 173.940 176.117 0.196 0.000 1.056 157 I CA -1.833 59.582 61.300 0.191 0.000 1.057 157 I CB 2.741 40.845 38.000 0.173 0.000 1.240 157 I HN 0.149 8.421 8.210 0.104 0.000 0.423 158 N N 8.310 127.162 118.700 0.253 0.000 2.329 158 N HA 0.276 nan 4.740 nan 0.000 0.282 158 N C -2.705 172.820 175.510 0.025 0.000 1.198 158 N CA -0.721 52.374 53.050 0.075 0.000 0.790 158 N CB 3.902 42.316 38.487 -0.123 0.000 1.579 158 N HN 0.034 8.732 8.380 0.345 -0.110 0.475 159 E N 0.888 120.911 120.200 -0.296 0.000 2.191 159 E HA 0.381 nan 4.350 nan 0.000 0.278 159 E C -1.254 175.047 176.600 -0.497 0.000 0.972 159 E CA -0.884 55.179 56.400 -0.563 0.000 0.804 159 E CB 1.639 30.888 29.700 -0.752 0.000 1.110 159 E HN 0.173 8.369 8.360 -0.274 0.000 0.394 160 Y N 4.813 124.932 120.300 -0.302 0.000 2.630 160 Y HA 0.192 nan 4.550 nan 0.000 0.337 160 Y C -0.958 174.827 175.900 -0.193 0.000 1.051 160 Y CA -0.740 57.241 58.100 -0.198 0.000 1.121 160 Y CB 2.095 40.460 38.460 -0.158 0.000 1.299 160 Y HN 0.476 8.693 8.280 -0.106 0.000 0.498 161 K N -1.146 119.257 120.400 0.005 0.000 2.276 161 K HA -0.027 nan 4.320 nan 0.000 0.198 161 K C -1.170 175.295 176.600 -0.225 0.000 1.052 161 K CA 0.491 56.734 56.287 -0.073 0.000 0.984 161 K CB 1.322 33.791 32.500 -0.052 0.000 0.836 161 K HN 0.282 8.560 8.250 0.046 0.000 0.490 162 A N -5.692 116.983 122.820 -0.243 0.000 2.594 162 A HA 0.466 nan 4.320 nan 0.000 0.296 162 A C -1.883 175.566 177.584 -0.224 0.000 1.056 162 A CA -0.207 51.635 52.037 -0.325 0.000 0.693 162 A CB 2.127 20.703 19.000 -0.708 0.000 1.278 162 A HN -0.747 7.356 8.150 -0.079 0.000 0.408 163 T N -0.204 114.187 114.554 -0.272 0.000 2.700 163 T HA 0.280 nan 4.350 nan 0.000 0.307 163 T C -2.604 171.924 174.700 -0.287 0.000 1.580 163 T CA -0.151 61.720 62.100 -0.381 0.000 0.992 163 T CB 2.224 70.523 68.868 -0.948 0.000 1.577 163 T HN 0.851 8.952 8.240 -0.231 0.000 0.496 164 A N 0.370 123.029 122.820 -0.270 0.000 2.583 164 A HA 1.002 nan 4.320 nan 0.000 0.289 164 A C -2.835 174.646 177.584 -0.171 0.000 1.151 164 A CA -0.859 51.066 52.037 -0.186 0.000 0.695 164 A CB 3.042 21.962 19.000 -0.133 0.000 1.290 164 A HN 0.105 8.068 8.150 -0.312 0.000 0.419 165 I N -1.912 118.582 120.570 -0.127 0.000 2.984 165 I HA 0.323 nan 4.170 nan 0.000 0.303 165 I C -1.827 174.246 176.117 -0.074 0.000 1.381 165 I CA -1.560 59.680 61.300 -0.101 0.000 0.988 165 I CB 4.189 42.122 38.000 -0.112 0.000 1.307 165 I HN 0.888 8.930 8.210 -0.115 0.099 0.460 166 G N 3.943 112.711 108.800 -0.053 0.000 2.378 166 G HA2 -0.320 nan 3.960 nan 0.000 0.198 166 G HA3 -0.320 nan 3.960 nan 0.000 0.198 166 G C -0.085 174.799 174.900 -0.027 0.000 1.223 166 G CA 0.019 45.095 45.100 -0.040 0.000 1.088 166 G HN -0.410 7.851 8.290 -0.048 0.000 0.530 167 S N 3.373 119.060 115.700 -0.022 0.000 2.363 167 S HA -0.174 nan 4.470 nan 0.000 0.218 167 S C 2.293 176.887 174.600 -0.010 0.000 1.035 167 S CA 2.731 60.924 58.200 -0.013 0.000 1.043 167 S CB -0.048 63.145 63.200 -0.011 0.000 0.986 167 S HN -0.018 8.169 8.310 -0.025 0.107 0.423 168 G N -0.443 108.349 108.800 -0.014 0.000 3.474 168 G HA2 0.079 nan 3.960 nan 0.000 0.269 168 G HA3 0.079 nan 3.960 nan 0.000 0.269 168 G C -0.394 174.498 174.900 -0.013 0.000 1.339 168 G CA -0.773 44.322 45.100 -0.007 0.000 1.258 168 G HN 0.352 8.630 8.290 -0.019 0.000 0.560 169 K N 1.879 122.268 120.400 -0.019 0.000 1.978 169 K HA -0.362 nan 4.320 nan 0.000 0.214 169 K C 0.814 177.407 176.600 -0.012 0.000 1.049 169 K CA 3.757 60.027 56.287 -0.029 0.000 0.939 169 K CB -0.155 32.325 32.500 -0.034 0.000 0.721 169 K HN -0.607 7.534 8.250 -0.017 0.098 0.441 170 D N -1.200 119.201 120.400 0.002 0.000 2.149 170 D HA -0.363 nan 4.640 nan 0.000 0.194 170 D C 1.761 178.078 176.300 0.029 0.000 1.001 170 D CA 3.548 57.558 54.000 0.016 0.000 0.849 170 D CB -0.840 39.971 40.800 0.019 0.000 0.939 170 D HN 0.389 8.760 8.370 0.001 0.000 0.449 171 A N -0.560 122.279 122.820 0.031 0.000 1.828 171 A HA -0.169 nan 4.320 nan 0.000 0.215 171 A C 2.100 179.732 177.584 0.081 0.000 1.203 171 A CA 2.890 54.960 52.037 0.054 0.000 0.614 171 A CB -0.829 18.200 19.000 0.049 0.000 0.844 171 A HN -0.185 7.967 8.150 0.021 0.011 0.445 172 V N -0.382 119.560 119.914 0.048 0.000 2.332 172 V HA -0.394 nan 4.120 nan 0.000 0.248 172 V C 1.483 177.601 176.094 0.041 0.000 1.055 172 V CA 3.782 66.101 62.300 0.031 0.000 1.038 172 V CB -0.459 31.337 31.823 -0.044 0.000 0.651 172 V HN -0.473 7.731 8.190 0.022 0.000 0.450 173 V N -1.568 118.354 119.914 0.014 0.000 2.469 173 V HA -0.485 nan 4.120 nan 0.000 0.251 173 V C 1.436 177.569 176.094 0.065 0.000 1.064 173 V CA 4.535 66.842 62.300 0.010 0.000 1.066 173 V CB -0.898 30.922 31.823 -0.006 0.000 0.667 173 V HN 0.721 8.913 8.190 0.003 0.000 0.461 174 S N 0.901 116.654 115.700 0.088 0.000 2.357 174 S HA -0.252 nan 4.470 nan 0.000 0.221 174 S C 1.704 176.406 174.600 0.170 0.000 1.031 174 S CA 3.814 62.075 58.200 0.102 0.000 0.982 174 S CB -0.283 62.962 63.200 0.074 0.000 0.853 174 S HN -0.535 7.718 8.310 0.076 0.103 0.458 175 F N 3.296 123.257 119.950 0.018 0.000 2.065 175 F HA -0.368 nan 4.527 nan 0.000 0.298 175 F C 1.067 176.896 175.800 0.048 0.000 1.112 175 F CA 2.734 60.751 58.000 0.028 0.000 1.212 175 F CB -0.058 38.955 39.000 0.022 0.000 0.975 175 F HN -0.298 8.169 8.300 0.279 0.000 0.476 176 L N -1.688 119.784 121.223 0.414 0.000 1.989 176 L HA -0.446 nan 4.340 nan 0.000 0.211 176 L C 2.237 179.259 176.870 0.252 0.000 1.071 176 L CA 2.517 57.529 54.840 0.287 0.000 0.749 176 L CB -1.719 40.384 42.059 0.073 0.000 0.890 176 L HN -0.155 8.244 8.230 0.281 0.000 0.431 177 E N -1.457 118.841 120.200 0.162 0.000 2.236 177 E HA -0.350 nan 4.350 nan 0.000 0.205 177 E C 1.452 178.131 176.600 0.132 0.000 1.028 177 E CA 2.957 59.431 56.400 0.124 0.000 0.827 177 E CB -0.163 29.590 29.700 0.089 0.000 0.735 177 E HN -0.290 8.046 8.360 0.138 0.106 0.470 178 R N -2.204 118.381 120.500 0.143 0.000 2.102 178 R HA 0.010 nan 4.340 nan 0.000 0.208 178 R C 1.903 178.273 176.300 0.117 0.000 1.131 178 R CA 1.294 57.449 56.100 0.092 0.000 1.054 178 R CB 1.350 31.659 30.300 0.016 0.000 0.954 178 R HN -0.642 7.579 8.270 0.175 0.154 0.465 179 E N -1.328 118.984 120.200 0.187 0.000 2.419 179 E HA -0.037 nan 4.350 nan 0.000 0.190 179 E C -0.972 175.787 176.600 0.266 0.000 1.040 179 E CA -0.285 56.242 56.400 0.213 0.000 0.900 179 E CB 0.424 30.274 29.700 0.250 0.000 1.054 179 E HN -0.044 8.361 8.360 0.251 0.106 0.462 180 Y N 2.364 122.750 120.300 0.143 0.000 2.402 180 Y HA -0.181 nan 4.550 nan 0.000 0.333 180 Y C -1.327 174.620 175.900 0.079 0.000 1.076 180 Y CA 0.754 58.916 58.100 0.104 0.000 1.299 180 Y CB 0.365 38.876 38.460 0.085 0.000 1.197 180 Y HN -0.403 8.020 8.280 0.344 0.063 0.517 181 K N 9.619 129.640 120.400 -0.632 0.000 2.292 181 K HA 0.133 nan 4.320 nan 0.000 0.270 181 K C 0.303 176.434 176.600 -0.780 0.000 1.062 181 K CA -2.095 53.884 56.287 -0.512 0.000 0.916 181 K CB 0.664 33.029 32.500 -0.226 0.000 1.166 181 K HN 0.257 8.199 8.250 -0.513 0.000 0.458 182 E N 7.042 126.904 120.200 -0.564 0.000 2.124 182 E HA -0.491 nan 4.350 nan 0.000 0.244 182 E C 1.023 177.537 176.600 -0.144 0.000 1.019 182 E CA 3.127 59.354 56.400 -0.289 0.000 0.941 182 E CB 0.146 29.799 29.700 -0.080 0.000 0.851 182 E HN 0.606 8.736 8.360 -0.383 0.000 0.537 183 N N -0.777 117.886 118.700 -0.061 0.000 2.597 183 N HA -0.069 nan 4.740 nan 0.000 0.269 183 N C -0.828 174.705 175.510 0.038 0.000 1.204 183 N CA -0.350 52.710 53.050 0.017 0.000 0.947 183 N CB -0.051 38.450 38.487 0.024 0.000 1.258 183 N HN 0.033 8.373 8.380 -0.067 0.000 0.508 184 L N 3.277 124.502 121.223 0.004 0.000 2.540 184 L HA 0.035 nan 4.340 nan 0.000 0.276 184 L C -2.095 174.830 176.870 0.090 0.000 1.212 184 L CA -1.236 53.612 54.840 0.015 0.000 0.893 184 L CB 0.415 42.453 42.059 -0.036 0.000 1.138 184 L HN -0.470 7.632 8.230 -0.064 0.089 0.491 185 P HA 0.092 nan 4.420 nan 0.000 0.271 185 P C 0.201 177.428 177.300 -0.120 0.000 1.216 185 P CA -0.135 62.989 63.100 0.041 0.000 0.776 185 P CB 0.710 32.426 31.700 0.028 0.000 0.881 186 E N 6.232 126.238 120.200 -0.323 0.000 2.110 186 E HA -0.607 nan 4.350 nan 0.000 0.225 186 E C 1.924 178.330 176.600 -0.324 0.000 1.063 186 E CA 4.611 60.570 56.400 -0.734 0.000 0.906 186 E CB 0.051 29.402 29.700 -0.581 0.000 0.795 186 E HN 0.538 8.826 8.360 -0.120 0.000 0.479 187 K N -2.159 118.194 120.400 -0.079 0.000 2.089 187 K HA -0.367 nan 4.320 nan 0.000 0.210 187 K C 2.462 179.127 176.600 0.109 0.000 1.048 187 K CA 3.322 59.684 56.287 0.125 0.000 0.926 187 K CB -0.445 32.142 32.500 0.145 0.000 0.714 187 K HN 0.083 8.297 8.250 -0.060 0.000 0.448 188 E N -1.800 118.410 120.200 0.017 0.000 2.112 188 E HA -0.249 nan 4.350 nan 0.000 0.190 188 E C 2.130 178.719 176.600 -0.019 0.000 0.979 188 E CA 2.576 58.989 56.400 0.022 0.000 0.814 188 E CB -0.135 29.571 29.700 0.010 0.000 0.762 188 E HN -0.293 8.050 8.360 -0.016 0.008 0.460 189 A N 0.500 123.264 122.820 -0.094 0.000 1.865 189 A HA -0.219 nan 4.320 nan 0.000 0.217 189 A C 2.043 179.549 177.584 -0.130 0.000 1.191 189 A CA 3.361 55.336 52.037 -0.102 0.000 0.623 189 A CB -0.758 18.125 19.000 -0.196 0.000 0.826 189 A HN 0.207 8.090 8.150 -0.134 0.186 0.444 190 V N -2.963 116.811 119.914 -0.232 0.000 2.490 190 V HA -0.463 nan 4.120 nan 0.000 0.250 190 V C 1.335 177.320 176.094 -0.181 0.000 1.061 190 V CA 4.106 66.217 62.300 -0.315 0.000 1.064 190 V CB -0.686 30.759 31.823 -0.629 0.000 0.670 190 V HN 0.467 8.492 8.190 -0.276 0.000 0.461 191 T N 4.060 118.600 114.554 -0.023 0.000 2.674 191 T HA -0.303 nan 4.350 nan 0.000 0.265 191 T C 1.661 176.359 174.700 -0.002 0.000 1.039 191 T CA 4.952 67.094 62.100 0.071 0.000 1.150 191 T CB -0.688 68.261 68.868 0.135 0.000 0.864 191 T HN -0.622 7.519 8.240 0.001 0.100 0.427 192 L N 1.083 122.299 121.223 -0.012 0.000 2.042 192 L HA -0.361 nan 4.340 nan 0.000 0.210 192 L C 1.521 178.289 176.870 -0.171 0.000 1.076 192 L CA 2.857 57.675 54.840 -0.035 0.000 0.749 192 L CB -0.772 41.301 42.059 0.025 0.000 0.893 192 L HN 0.339 8.569 8.230 0.000 0.000 0.432 193 G N -1.123 107.593 108.800 -0.140 0.000 2.484 193 G HA2 -0.423 nan 3.960 nan 0.000 0.215 193 G HA3 -0.423 nan 3.960 nan 0.000 0.215 193 G C 0.763 175.535 174.900 -0.214 0.000 1.219 193 G CA 2.063 47.052 45.100 -0.186 0.000 0.791 193 G HN 0.099 8.329 8.290 -0.098 0.001 0.550 194 I N 2.312 122.785 120.570 -0.161 0.000 2.194 194 I HA -0.561 nan 4.170 nan 0.000 0.246 194 I C 1.090 177.138 176.117 -0.115 0.000 1.093 194 I CA 3.253 64.481 61.300 -0.119 0.000 1.355 194 I CB -0.073 37.891 38.000 -0.059 0.000 1.046 194 I HN 0.238 8.356 8.210 -0.153 0.000 0.413 195 K N -0.293 120.031 120.400 -0.126 0.000 2.002 195 K HA -0.431 nan 4.320 nan 0.000 0.209 195 K C 1.816 178.246 176.600 -0.284 0.000 1.048 195 K CA 3.829 60.058 56.287 -0.097 0.000 0.930 195 K CB -0.153 32.344 32.500 -0.006 0.000 0.714 195 K HN 0.058 8.234 8.250 -0.113 0.006 0.438 196 A N -1.132 121.231 122.820 -0.761 0.000 1.908 196 A HA -0.254 nan 4.320 nan 0.000 0.218 196 A C 2.238 179.613 177.584 -0.349 0.000 1.181 196 A CA 2.989 54.383 52.037 -1.073 0.000 0.627 196 A CB -0.775 17.601 19.000 -1.040 0.000 0.818 196 A HN 0.012 7.583 8.150 -0.689 0.166 0.445 197 L N -1.733 119.346 121.223 -0.241 0.000 2.046 197 L HA -0.355 nan 4.340 nan 0.000 0.208 197 L C 1.412 178.244 176.870 -0.064 0.000 1.077 197 L CA 2.884 57.649 54.840 -0.126 0.000 0.747 197 L CB -0.338 41.651 42.059 -0.116 0.000 0.896 197 L HN 0.352 8.303 8.230 -0.272 0.115 0.432 198 K N -1.271 119.098 120.400 -0.051 0.000 1.971 198 K HA -0.527 nan 4.320 nan 0.000 0.221 198 K C 2.155 178.777 176.600 0.037 0.000 1.050 198 K CA 3.882 60.170 56.287 0.001 0.000 0.967 198 K CB -0.112 32.400 32.500 0.021 0.000 0.733 198 K HN 0.368 8.390 8.250 -0.083 0.179 0.445 199 S N -1.421 114.334 115.700 0.092 0.000 2.412 199 S HA -0.474 nan 4.470 nan 0.000 0.246 199 S C 1.697 176.353 174.600 0.094 0.000 1.073 199 S CA 3.334 61.620 58.200 0.143 0.000 1.186 199 S CB -0.776 62.617 63.200 0.322 0.000 1.084 199 S HN -0.193 8.177 8.310 0.100 0.000 0.434 200 S N 2.256 118.006 115.700 0.084 0.000 2.531 200 S HA -0.212 nan 4.470 nan 0.000 0.235 200 S C 2.109 176.726 174.600 0.028 0.000 1.061 200 S CA 2.255 60.486 58.200 0.051 0.000 1.250 200 S CB 0.231 63.445 63.200 0.023 0.000 1.183 200 S HN -0.673 7.690 8.310 0.089 0.000 0.413 201 L N -0.765 120.465 121.223 0.011 0.000 2.362 201 L HA -0.070 nan 4.340 nan 0.000 0.219 201 L C 2.131 179.007 176.870 0.010 0.000 1.134 201 L CA 1.424 56.267 54.840 0.005 0.000 0.807 201 L CB -0.170 41.885 42.059 -0.008 0.000 0.927 201 L HN -0.630 7.601 8.230 0.002 0.000 0.447 202 E N -1.022 119.189 120.200 0.018 0.000 2.651 202 E HA -0.095 nan 4.350 nan 0.000 0.236 202 E C 1.041 177.654 176.600 0.022 0.000 1.422 202 E CA -0.408 56.004 56.400 0.020 0.000 1.534 202 E CB -2.345 27.370 29.700 0.025 0.000 1.381 202 E HN 0.104 8.428 8.360 0.022 0.049 0.435 203 E N 0.456 120.667 120.200 0.018 0.000 2.158 203 E HA -0.108 nan 4.350 nan 0.000 0.191 203 E C 0.929 177.537 176.600 0.013 0.000 0.982 203 E CA 1.379 57.789 56.400 0.016 0.000 0.823 203 E CB 0.063 29.771 29.700 0.014 0.000 0.766 203 E HN 0.032 8.290 8.360 0.016 0.112 0.468 204 G N -0.959 107.848 108.800 0.011 0.000 3.379 204 G HA2 -0.007 nan 3.960 nan 0.000 0.253 204 G HA3 -0.007 nan 3.960 nan 0.000 0.253 204 G C -0.791 174.115 174.900 0.009 0.000 1.262 204 G CA -0.855 44.250 45.100 0.008 0.000 0.959 204 G HN -0.500 7.781 8.290 0.010 0.014 0.524 205 E N -0.529 119.678 120.200 0.012 0.000 4.088 205 E HA -0.631 nan 4.350 nan 0.000 0.202 205 E C -0.981 175.627 176.600 0.013 0.000 1.260 205 E CA 2.239 58.648 56.400 0.014 0.000 2.208 205 E CB -1.272 28.435 29.700 0.012 0.000 1.870 205 E HN -0.437 7.759 8.360 0.014 0.172 0.304 206 E N 2.149 122.355 120.200 0.010 0.000 2.415 206 E HA -0.174 nan 4.350 nan 0.000 0.260 206 E C 0.690 177.294 176.600 0.008 0.000 1.016 206 E CA 0.244 56.650 56.400 0.010 0.000 0.924 206 E CB 0.462 30.167 29.700 0.008 0.000 0.961 206 E HN -0.464 7.865 8.360 0.009 0.037 0.459 207 L N 7.585 128.813 121.223 0.009 0.000 2.395 207 L HA -0.147 nan 4.340 nan 0.000 0.218 207 L C -0.925 175.946 176.870 0.002 0.000 1.130 207 L CA 0.996 55.839 54.840 0.005 0.000 0.826 207 L CB 0.058 42.121 42.059 0.007 0.000 0.941 207 L HN 0.224 8.461 8.230 0.013 0.000 0.451 208 K N -3.820 116.583 120.400 0.006 0.000 1.792 208 K HA -0.354 nan 4.320 nan 0.000 0.412 208 K C -1.652 174.952 176.600 0.008 0.000 1.788 208 K CA 1.037 57.327 56.287 0.005 0.000 0.707 208 K CB -0.632 31.868 32.500 0.000 0.000 1.113 208 K HN -0.633 7.572 8.250 0.008 0.051 0.728 209 A N 0.584 123.407 122.820 0.005 0.000 2.273 209 A HA 0.442 nan 4.320 nan 0.000 0.320 209 A C -2.542 175.040 177.584 -0.003 0.000 1.358 209 A CA -2.527 49.515 52.037 0.009 0.000 0.910 209 A CB 0.392 19.399 19.000 0.013 0.000 1.159 209 A HN 0.244 8.395 8.150 0.002 0.000 0.526 210 P HA 0.172 nan 4.420 nan 0.000 0.274 210 P C -1.760 175.515 177.300 -0.040 0.000 1.237 210 P CA -0.724 62.354 63.100 -0.035 0.000 0.793 210 P CB 0.791 32.460 31.700 -0.052 0.000 0.977 211 E N 1.693 121.859 120.200 -0.057 0.000 2.133 211 E HA 0.365 nan 4.350 nan 0.000 0.274 211 E C -1.805 174.734 176.600 -0.101 0.000 0.930 211 E CA -1.340 55.026 56.400 -0.056 0.000 0.770 211 E CB 2.693 32.366 29.700 -0.046 0.000 1.104 211 E HN 0.715 8.928 8.360 -0.063 0.109 0.403 212 I N 4.546 125.036 120.570 -0.133 0.000 2.769 212 I HA 0.842 nan 4.170 nan 0.000 0.298 212 I C -2.883 173.110 176.117 -0.207 0.000 1.128 212 I CA -2.299 58.849 61.300 -0.253 0.000 1.031 212 I CB 3.838 41.542 38.000 -0.493 0.000 1.235 212 I HN 0.368 8.529 8.210 -0.083 0.000 0.423 213 A N 5.527 128.262 122.820 -0.142 0.000 2.572 213 A HA 0.923 nan 4.320 nan 0.000 0.295 213 A C -2.937 174.752 177.584 0.175 0.000 1.072 213 A CA -0.714 51.380 52.037 0.094 0.000 0.691 213 A CB 3.654 22.744 19.000 0.150 0.000 1.291 213 A HN 0.910 8.969 8.150 -0.152 0.000 0.404 214 S N -0.639 115.247 115.700 0.310 0.000 2.537 214 S HA 0.968 nan 4.470 nan 0.000 0.270 214 S C -1.928 172.683 174.600 0.018 0.000 1.142 214 S CA -0.780 57.553 58.200 0.222 0.000 0.870 214 S CB 3.357 66.714 63.200 0.262 0.000 1.112 214 S HN 0.931 9.476 8.310 0.392 0.000 0.466 215 I N 0.632 121.031 120.570 -0.285 0.000 2.689 215 I HA 0.488 nan 4.170 nan 0.000 0.299 215 I C -3.010 172.982 176.117 -0.208 0.000 1.059 215 I CA -2.047 58.978 61.300 -0.458 0.000 1.055 215 I CB 3.538 40.865 38.000 -1.121 0.000 1.243 215 I HN 0.593 8.696 8.210 -0.178 0.000 0.425 216 T N 7.405 121.886 114.554 -0.122 0.000 2.876 216 T HA 0.496 nan 4.350 nan 0.000 0.289 216 T C -1.366 173.295 174.700 -0.065 0.000 1.014 216 T CA -2.091 59.962 62.100 -0.078 0.000 0.986 216 T CB 2.063 70.957 68.868 0.044 0.000 1.021 216 T HN 0.210 8.375 8.240 -0.126 0.000 0.458 217 V N 7.348 127.221 119.914 -0.069 0.000 2.790 217 V HA -0.266 nan 4.120 nan 0.000 0.304 217 V C 0.641 176.743 176.094 0.013 0.000 1.142 217 V CA 2.214 64.501 62.300 -0.021 0.000 1.282 217 V CB -0.055 31.751 31.823 -0.029 0.000 0.877 217 V HN 0.650 8.668 8.190 -0.110 0.107 0.504 218 G N 5.646 114.477 108.800 0.051 0.000 2.254 218 G HA2 -0.228 nan 3.960 nan 0.000 0.225 218 G HA3 -0.228 nan 3.960 nan 0.000 0.225 218 G C -1.195 173.760 174.900 0.093 0.000 1.003 218 G CA -0.144 44.994 45.100 0.064 0.000 0.622 218 G HN 0.445 8.778 8.290 0.072 0.000 0.507 219 N N -0.174 118.567 118.700 0.067 0.000 3.204 219 N HA 0.248 nan 4.740 nan 0.000 0.285 219 N C -2.513 172.900 175.510 -0.162 0.000 1.536 219 N CA -0.939 52.120 53.050 0.015 0.000 0.832 219 N CB 1.316 39.796 38.487 -0.011 0.000 1.645 219 N HN -0.158 8.178 8.380 0.036 0.066 0.586 220 K N -2.381 117.839 120.400 -0.300 0.000 2.102 220 K HA 0.121 nan 4.320 nan 0.000 0.244 220 K C 0.257 176.729 176.600 -0.213 0.000 1.021 220 K CA -0.393 55.601 56.287 -0.489 0.000 0.913 220 K CB 0.913 33.157 32.500 -0.427 0.000 1.062 220 K HN -0.127 8.015 8.250 -0.180 0.000 0.485 221 Y N -0.147 120.027 120.300 -0.210 0.000 2.578 221 Y HA -0.235 nan 4.550 nan 0.000 0.339 221 Y C -0.170 175.713 175.900 -0.028 0.000 1.231 221 Y CA 2.199 60.258 58.100 -0.070 0.000 1.461 221 Y CB 0.688 39.122 38.460 -0.044 0.000 1.323 221 Y HN -0.369 7.884 8.280 -0.046 0.000 0.590 222 R N 4.074 124.719 120.500 0.242 0.000 2.513 222 R HA 0.398 nan 4.340 nan 0.000 0.301 222 R C -1.864 174.600 176.300 0.272 0.000 0.968 222 R CA -1.350 54.858 56.100 0.180 0.000 0.872 222 R CB 2.992 33.354 30.300 0.104 0.000 1.177 222 R HN 0.201 8.625 8.270 0.257 0.000 0.444 223 I N 6.716 127.406 120.570 0.199 0.000 2.336 223 I HA 0.158 nan 4.170 nan 0.000 0.292 223 I C -0.423 175.839 176.117 0.243 0.000 0.991 223 I CA -1.106 60.321 61.300 0.211 0.000 1.227 223 I CB 1.100 39.163 38.000 0.105 0.000 1.366 223 I HN 0.309 8.599 8.210 0.134 0.000 0.466 224 Y N 8.219 128.531 120.300 0.019 0.000 2.511 224 Y HA -0.236 nan 4.550 nan 0.000 0.332 224 Y C 0.217 176.130 175.900 0.023 0.000 1.177 224 Y CA 0.094 58.204 58.100 0.017 0.000 1.422 224 Y CB 0.285 38.738 38.460 -0.011 0.000 1.271 224 Y HN -0.017 8.539 8.280 0.460 0.000 0.550 225 D N 2.717 123.193 120.400 0.127 0.000 2.313 225 D HA -0.012 nan 4.640 nan 0.000 0.247 225 D C 0.670 177.031 176.300 0.102 0.000 1.094 225 D CA -0.669 53.382 54.000 0.085 0.000 0.925 225 D CB 1.621 42.445 40.800 0.039 0.000 1.188 225 D HN -0.095 8.447 8.370 0.058 -0.137 0.430 226 Q N 3.045 122.889 119.800 0.074 0.000 2.124 226 Q HA -0.530 nan 4.340 nan 0.000 0.215 226 Q C 1.714 177.763 176.000 0.081 0.000 1.015 226 Q CA 3.992 59.836 55.803 0.068 0.000 0.890 226 Q CB -0.038 28.727 28.738 0.044 0.000 0.966 226 Q HN 0.681 8.986 8.270 0.059 0.000 0.412 227 E N -2.279 117.961 120.200 0.067 0.000 2.047 227 E HA -0.310 nan 4.350 nan 0.000 0.191 227 E C 2.136 178.797 176.600 0.100 0.000 0.987 227 E CA 2.653 59.091 56.400 0.063 0.000 0.799 227 E CB -0.652 29.068 29.700 0.035 0.000 0.752 227 E HN 0.036 8.498 8.360 0.054 -0.069 0.449 228 E N -0.088 120.187 120.200 0.125 0.000 2.038 228 E HA -0.349 nan 4.350 nan 0.000 0.195 228 E C 2.335 179.192 176.600 0.429 0.000 1.000 228 E CA 2.914 59.441 56.400 0.213 0.000 0.803 228 E CB 0.094 29.868 29.700 0.124 0.000 0.750 228 E HN -0.714 7.846 8.360 0.097 -0.141 0.448 229 V N -0.032 120.103 119.914 0.369 0.000 2.407 229 V HA -0.376 nan 4.120 nan 0.000 0.248 229 V C 1.410 177.686 176.094 0.303 0.000 1.055 229 V CA 3.643 66.152 62.300 0.348 0.000 1.049 229 V CB -0.371 31.548 31.823 0.160 0.000 0.662 229 V HN -0.159 8.194 8.190 0.273 0.000 0.455 230 K N -0.170 120.342 120.400 0.188 0.000 2.211 230 K HA -0.370 nan 4.320 nan 0.000 0.204 230 K C 1.754 178.417 176.600 0.104 0.000 1.047 230 K CA 2.882 59.240 56.287 0.118 0.000 0.935 230 K CB -0.305 32.238 32.500 0.072 0.000 0.728 230 K HN -0.141 8.142 8.250 0.162 0.064 0.452 231 K N -2.186 118.279 120.400 0.108 0.000 2.097 231 K HA -0.219 nan 4.320 nan 0.000 0.206 231 K C 1.593 178.104 176.600 -0.148 0.000 1.049 231 K CA 2.744 58.990 56.287 -0.069 0.000 0.933 231 K CB 0.292 32.673 32.500 -0.197 0.000 0.717 231 K HN -0.404 7.799 8.250 0.172 0.150 0.442 232 F N -3.198 116.772 119.950 0.033 0.000 2.473 232 F HA -0.112 nan 4.527 nan 0.000 0.294 232 F C 1.010 176.814 175.800 0.006 0.000 1.103 232 F CA 0.608 58.619 58.000 0.018 0.000 1.442 232 F CB 0.419 39.429 39.000 0.017 0.000 1.097 232 F HN -0.619 7.876 8.300 0.527 0.121 0.547 233 L N 0.000 121.343 121.223 0.199 0.000 2.949 233 L HA 0.000 nan 4.340 nan 0.000 0.249 233 L CA 0.000 54.904 54.840 0.108 0.000 0.813 233 L CB 0.000 42.111 42.059 0.086 0.000 0.961 233 L HN 0.000 8.245 8.230 0.235 0.126 0.502