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 3ftq_1_B DATA FIRST_RESID 34 DATA SEQUENCE KGFEFTLMVV GESGLGKSTL INSLFLTDLY XXXXXXXXXX KIERTVQIEA DATA SEQUENCE STVEIEERGV KLRLTVVDTP GYGDAINCRD CFKTIISYID EQFERYLHDE DATA SEQUENCE SGLNRRHIID NRVHCCFYFI SPFGHGLKPL DVAFMKAIHN KVNIVPVIAK DATA SEQUENCE ADTLTLKERE RLKKRILDEI EEHSIKIYHL PDAXXXXXED FKEQTRLLKA DATA SEQUENCE SIPFSVVGSN QLIEXXXXXV RGRLYPWGVV EVENPEHNDF LKLRTMLITH DATA SEQUENCE MQDLQEVTQD LHYENFRSER LK 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.526 176.600 -0.124 0.000 0.988 34 K CA 0.000 56.101 56.287 -0.310 0.000 0.838 34 K CB 0.000 32.191 32.500 -0.515 0.000 1.064 35 G N 2.414 111.153 108.800 -0.102 0.000 2.507 35 G HA2 0.380 4.342 3.960 0.003 0.000 0.271 35 G HA3 0.380 4.342 3.960 0.003 0.000 0.271 35 G C -0.911 174.028 174.900 0.064 0.000 1.189 35 G CA -0.601 44.500 45.100 0.002 0.000 0.859 35 G HN 0.457 nan 8.290 nan 0.000 0.542 36 F N 1.729 121.664 119.950 -0.024 0.000 2.427 36 F HA 0.401 4.930 4.527 0.002 0.000 0.352 36 F C 0.532 176.349 175.800 0.028 0.000 1.100 36 F CA -0.730 57.270 58.000 -0.000 0.000 1.191 36 F CB 0.932 39.925 39.000 -0.012 0.000 1.128 36 F HN 0.484 nan 8.300 nan 0.000 0.533 37 E N 6.612 126.518 120.200 -0.489 0.000 2.234 37 E HA 0.346 4.697 4.350 0.003 0.000 0.266 37 E C -2.035 174.406 176.600 -0.265 0.000 0.877 37 E CA -0.732 55.521 56.400 -0.246 0.000 0.758 37 E CB 2.493 32.143 29.700 -0.083 0.000 1.170 37 E HN 0.587 nan 8.360 nan 0.000 0.415 38 F N 1.252 121.107 119.950 -0.158 0.000 2.556 38 F HA 0.465 4.993 4.527 0.002 0.000 0.314 38 F C -1.177 174.691 175.800 0.113 0.000 1.106 38 F CA -0.295 57.738 58.000 0.054 0.000 0.911 38 F CB 2.557 41.609 39.000 0.086 0.000 1.190 38 F HN 0.361 nan 8.300 nan 0.000 0.448 39 T N 6.798 121.045 114.554 -0.511 0.000 2.841 39 T HA 0.509 4.860 4.350 0.003 0.000 0.285 39 T C -1.564 172.776 174.700 -0.600 0.000 0.991 39 T CA -0.415 61.419 62.100 -0.444 0.000 0.966 39 T CB 1.332 69.939 68.868 -0.434 0.000 0.962 39 T HN 0.549 nan 8.240 nan 0.000 0.438 40 L N 4.201 125.278 121.223 -0.244 0.000 2.322 40 L HA 0.784 5.126 4.340 0.003 0.000 0.281 40 L C -0.621 176.110 176.870 -0.232 0.000 1.014 40 L CA -0.553 54.146 54.840 -0.235 0.000 0.815 40 L CB 1.379 43.410 42.059 -0.047 0.000 1.247 40 L HN 0.729 nan 8.230 nan 0.000 0.421 41 M N 4.394 123.825 119.600 -0.282 0.000 2.644 41 M HA 0.715 5.196 4.480 0.003 0.000 0.316 41 M C -1.651 174.547 176.300 -0.170 0.000 1.200 41 M CA -0.750 54.420 55.300 -0.217 0.000 0.944 41 M CB 2.006 34.485 32.600 -0.202 0.000 1.691 41 M HN 0.428 nan 8.290 nan 0.000 0.471 42 V N 3.279 123.121 119.914 -0.120 0.000 2.623 42 V HA 0.693 4.814 4.120 0.003 0.000 0.304 42 V C -1.247 174.759 176.094 -0.148 0.000 1.054 42 V CA -0.592 61.679 62.300 -0.048 0.000 0.882 42 V CB 2.105 33.901 31.823 -0.046 0.000 1.002 42 V HN 0.697 nan 8.190 nan 0.000 0.424 43 V N 3.414 123.233 119.914 -0.159 0.000 3.012 43 V HA 1.050 5.172 4.120 0.003 0.000 0.307 43 V C 0.241 175.995 176.094 -0.566 0.000 1.166 43 V CA 0.554 62.666 62.300 -0.313 0.000 0.974 43 V CB 2.132 33.781 31.823 -0.290 0.000 1.040 43 V HN 1.254 nan 8.190 nan 0.000 0.428 44 G N 2.906 111.347 108.800 -0.598 0.000 2.352 44 G HA2 0.232 4.193 3.960 0.003 0.000 0.283 44 G HA3 0.232 4.193 3.960 0.003 0.000 0.283 44 G C -0.939 173.746 174.900 -0.358 0.000 1.308 44 G CA -0.275 44.417 45.100 -0.680 0.000 0.892 44 G HN 0.893 nan 8.290 nan 0.000 0.504 45 E N 0.254 120.183 120.200 -0.452 0.000 2.413 45 E HA 0.411 4.763 4.350 0.003 0.000 0.263 45 E C 0.793 177.115 176.600 -0.464 0.000 1.015 45 E CA 0.340 56.235 56.400 -0.841 0.000 0.916 45 E CB 0.607 29.930 29.700 -0.629 0.000 0.947 45 E HN 0.613 nan 8.360 nan 0.000 0.440 46 S N 2.610 118.058 115.700 -0.421 0.000 2.568 46 S HA 0.276 4.748 4.470 0.003 0.000 0.282 46 S C 0.846 175.335 174.600 -0.186 0.000 1.338 46 S CA 0.706 58.768 58.200 -0.230 0.000 1.045 46 S CB 0.188 63.298 63.200 -0.151 0.000 0.873 46 S HN 0.991 nan 8.310 nan 0.000 0.516 47 G N 3.179 111.890 108.800 -0.148 0.000 2.198 47 G HA2 -0.188 3.774 3.960 0.003 0.000 0.260 47 G HA3 -0.188 3.774 3.960 0.003 0.000 0.260 47 G C 0.327 175.153 174.900 -0.123 0.000 1.025 47 G CA 0.479 45.511 45.100 -0.114 0.000 0.769 47 G HN 0.734 nan 8.290 nan 0.000 0.507 48 L N -0.297 120.837 121.223 -0.150 0.000 2.667 48 L HA 0.410 4.752 4.340 0.003 0.000 0.232 48 L C 1.928 178.772 176.870 -0.044 0.000 1.138 48 L CA 0.493 55.278 54.840 -0.091 0.000 0.921 48 L CB 0.002 42.035 42.059 -0.043 0.000 1.180 48 L HN 0.946 nan 8.230 nan 0.000 0.487 49 G N 0.554 109.284 108.800 -0.116 0.000 2.149 49 G HA2 -0.278 3.684 3.960 0.003 0.000 0.235 49 G HA3 -0.278 3.684 3.960 0.003 0.000 0.235 49 G C 0.893 175.671 174.900 -0.203 0.000 1.018 49 G CA 0.394 45.441 45.100 -0.088 0.000 0.728 49 G HN 0.353 nan 8.290 nan 0.000 0.508 50 K N 0.137 120.263 120.400 -0.457 0.000 1.984 50 K HA -0.011 4.311 4.320 0.003 0.000 0.209 50 K C 2.669 179.042 176.600 -0.378 0.000 1.046 50 K CA 1.587 57.401 56.287 -0.788 0.000 0.934 50 K CB -0.283 31.730 32.500 -0.813 0.000 0.717 50 K HN 0.325 nan 8.250 nan 0.000 0.438 51 S N 0.701 116.252 115.700 -0.248 0.000 2.399 51 S HA -0.119 4.352 4.470 0.003 0.000 0.231 51 S C 1.999 176.545 174.600 -0.091 0.000 1.022 51 S CA 1.664 59.777 58.200 -0.145 0.000 0.983 51 S CB -0.354 62.776 63.200 -0.116 0.000 0.803 51 S HN 0.341 nan 8.310 nan 0.000 0.480 52 T N 2.314 116.817 114.554 -0.085 0.000 2.777 52 T HA 0.034 4.386 4.350 0.003 0.000 0.266 52 T C 1.755 176.451 174.700 -0.007 0.000 1.040 52 T CA 0.847 62.919 62.100 -0.045 0.000 1.141 52 T CB -0.329 68.512 68.868 -0.044 0.000 0.868 52 T HN 0.187 nan 8.240 nan 0.000 0.444 53 L N 1.510 122.750 121.223 0.028 0.000 2.109 53 L HA 0.096 4.438 4.340 0.003 0.000 0.207 53 L C 2.181 179.136 176.870 0.140 0.000 1.086 53 L CA 1.237 56.164 54.840 0.145 0.000 0.760 53 L CB -0.378 41.866 42.059 0.308 0.000 0.910 53 L HN 0.388 nan 8.230 nan 0.000 0.437 54 I N -3.969 116.633 120.570 0.054 0.000 2.500 54 I HA -0.136 4.036 4.170 0.003 0.000 0.252 54 I C 2.187 178.306 176.117 0.004 0.000 1.142 54 I CA 1.166 62.473 61.300 0.011 0.000 1.451 54 I CB -0.892 37.094 38.000 -0.024 0.000 1.093 54 I HN 0.255 nan 8.210 nan 0.000 0.430 55 N N 1.334 120.040 118.700 0.009 0.000 2.289 55 N HA -0.178 4.563 4.740 0.003 0.000 0.184 55 N C 1.855 177.389 175.510 0.040 0.000 1.016 55 N CA 1.485 54.546 53.050 0.019 0.000 0.872 55 N CB 0.095 38.582 38.487 0.001 0.000 0.973 55 N HN 0.397 nan 8.380 nan 0.000 0.433 56 S N -0.290 115.440 115.700 0.051 0.000 2.548 56 S HA 0.106 4.578 4.470 0.003 0.000 0.215 56 S C 1.518 176.244 174.600 0.210 0.000 0.976 56 S CA -0.296 57.938 58.200 0.056 0.000 0.908 56 S CB 0.105 63.280 63.200 -0.041 0.000 0.781 56 S HN 0.193 nan 8.310 nan 0.000 0.519 57 L N 0.262 121.587 121.223 0.170 0.000 2.071 57 L HA 0.358 4.700 4.340 0.003 0.000 0.201 57 L C 1.365 178.271 176.870 0.059 0.000 1.076 57 L CA 2.003 56.898 54.840 0.092 0.000 0.755 57 L CB -0.670 41.230 42.059 -0.265 0.000 0.915 57 L HN 0.311 nan 8.230 nan 0.000 0.445 58 F N -0.709 119.322 119.950 0.134 0.000 2.500 58 F HA 0.248 4.777 4.527 0.003 0.000 0.285 58 F C 1.220 177.069 175.800 0.081 0.000 1.088 58 F CA -0.273 57.782 58.000 0.092 0.000 1.432 58 F CB -0.713 38.331 39.000 0.073 0.000 1.131 58 F HN -0.076 nan 8.300 nan 0.000 0.582 59 L N -0.719 120.664 121.223 0.267 0.000 2.437 59 L HA 0.374 4.715 4.340 0.003 0.000 0.243 59 L C 0.919 177.874 176.870 0.141 0.000 1.346 59 L CA -0.097 54.842 54.840 0.165 0.000 1.233 59 L CB -0.994 41.136 42.059 0.118 0.000 1.436 59 L HN -0.074 nan 8.230 nan 0.000 0.416 60 T N -0.470 114.177 114.554 0.156 0.000 2.569 60 T HA -0.146 4.205 4.350 0.003 0.000 0.263 60 T C 0.964 175.713 174.700 0.081 0.000 1.074 60 T CA 1.908 64.088 62.100 0.132 0.000 1.176 60 T CB -0.131 68.828 68.868 0.151 0.000 0.863 60 T HN 0.633 nan 8.240 nan 0.000 0.410 61 D N 0.577 121.025 120.400 0.080 0.000 2.342 61 D HA 0.301 4.943 4.640 0.003 0.000 0.221 61 D C 0.275 176.629 176.300 0.091 0.000 1.101 61 D CA 0.053 54.091 54.000 0.063 0.000 0.837 61 D CB 0.331 41.161 40.800 0.050 0.000 0.938 61 D HN 0.323 nan 8.370 nan 0.000 0.508 62 L N 0.329 121.622 121.223 0.116 0.000 2.304 62 L HA 0.387 4.728 4.340 0.003 0.000 0.268 62 L C -0.406 176.594 176.870 0.217 0.000 1.010 62 L CA -1.220 53.722 54.840 0.170 0.000 0.813 62 L CB 1.371 43.492 42.059 0.104 0.000 1.315 62 L HN -0.052 nan 8.230 nan 0.000 0.445 75 I N 3.083 123.641 120.570 -0.019 0.000 6.992 75 I HA -0.294 3.877 4.170 0.003 0.000 0.126 75 I C 0.306 176.403 176.117 -0.033 0.000 1.809 75 I CA 1.189 62.472 61.300 -0.028 0.000 2.121 75 I CB -0.865 37.116 38.000 -0.032 0.000 3.531 75 I HN 0.419 nan 8.210 nan 0.000 0.194 76 E N 4.108 124.290 120.200 -0.030 0.000 2.385 76 E HA 0.266 4.618 4.350 0.003 0.000 0.254 76 E C 0.314 176.891 176.600 -0.039 0.000 1.228 76 E CA -0.711 55.671 56.400 -0.031 0.000 0.956 76 E CB 0.789 30.476 29.700 -0.023 0.000 1.116 76 E HN 0.179 nan 8.360 nan 0.000 0.507 77 R N 0.863 121.341 120.500 -0.037 0.000 2.523 77 R HA 0.041 4.383 4.340 0.003 0.000 0.281 77 R C -0.326 175.947 176.300 -0.045 0.000 0.969 77 R CA 0.366 56.439 56.100 -0.044 0.000 1.093 77 R CB -0.554 29.725 30.300 -0.034 0.000 0.917 77 R HN 0.446 nan 8.270 nan 0.000 0.408 78 T N 2.881 117.400 114.554 -0.058 0.000 2.752 78 T HA 0.157 4.509 4.350 0.003 0.000 0.295 78 T C 1.638 176.313 174.700 -0.042 0.000 0.923 78 T CA -0.460 61.606 62.100 -0.057 0.000 1.112 78 T CB 0.788 69.608 68.868 -0.080 0.000 0.884 78 T HN 0.258 nan 8.240 nan 0.000 0.525 79 V N 2.885 122.780 119.914 -0.032 0.000 2.521 79 V HA 0.088 4.209 4.120 0.003 0.000 0.239 79 V C 1.007 177.091 176.094 -0.017 0.000 1.053 79 V CA 0.857 63.146 62.300 -0.019 0.000 1.073 79 V CB -0.254 31.561 31.823 -0.014 0.000 0.746 79 V HN 0.681 nan 8.190 nan 0.000 0.476 80 Q N -0.772 119.014 119.800 -0.023 0.000 2.241 80 Q HA 0.556 4.898 4.340 0.003 0.000 0.262 80 Q C -0.645 175.327 176.000 -0.047 0.000 1.014 80 Q CA -0.624 55.165 55.803 -0.023 0.000 0.885 80 Q CB 2.179 30.908 28.738 -0.014 0.000 1.311 80 Q HN 0.313 nan 8.270 nan 0.000 0.461 81 I N 1.930 122.463 120.570 -0.060 0.000 2.752 81 I HA -0.110 4.062 4.170 0.003 0.000 0.289 81 I C -0.130 175.923 176.117 -0.106 0.000 1.197 81 I CA 1.114 62.338 61.300 -0.127 0.000 1.432 81 I CB 0.214 38.095 38.000 -0.198 0.000 1.359 81 I HN 0.451 nan 8.210 nan 0.000 0.571 82 E N 6.169 126.293 120.200 -0.126 0.000 2.325 82 E HA 0.487 4.839 4.350 0.003 0.000 0.248 82 E C -0.862 175.682 176.600 -0.094 0.000 0.912 82 E CA -0.687 55.662 56.400 -0.085 0.000 0.782 82 E CB 1.705 31.366 29.700 -0.066 0.000 1.264 82 E HN 0.670 nan 8.360 nan 0.000 0.417 83 A N 2.463 125.244 122.820 -0.065 0.000 2.331 83 A HA 0.558 4.880 4.320 0.003 0.000 0.283 83 A C 0.009 177.584 177.584 -0.013 0.000 1.142 83 A CA -0.415 51.598 52.037 -0.040 0.000 0.812 83 A CB 0.580 19.585 19.000 0.007 0.000 1.074 83 A HN 0.511 nan 8.150 nan 0.000 0.497 84 S N 1.255 116.954 115.700 -0.001 0.000 2.619 84 S HA 0.667 5.139 4.470 0.003 0.000 0.280 84 S C -0.573 174.054 174.600 0.045 0.000 1.150 84 S CA -0.315 57.895 58.200 0.016 0.000 0.978 84 S CB 1.594 64.800 63.200 0.010 0.000 1.041 84 S HN 1.063 nan 8.310 nan 0.000 0.485 85 T N 2.104 116.684 114.554 0.043 0.000 2.856 85 T HA 0.632 4.983 4.350 0.003 0.000 0.283 85 T C -1.075 173.657 174.700 0.053 0.000 1.008 85 T CA -0.465 61.669 62.100 0.056 0.000 0.997 85 T CB 1.122 70.013 68.868 0.037 0.000 0.992 85 T HN 0.679 nan 8.240 nan 0.000 0.454 86 V N 4.818 124.770 119.914 0.062 0.000 2.370 86 V HA 0.471 4.593 4.120 0.003 0.000 0.283 86 V C 0.069 176.166 176.094 0.005 0.000 1.023 86 V CA -0.680 61.639 62.300 0.031 0.000 0.857 86 V CB 1.327 33.169 31.823 0.030 0.000 0.985 86 V HN 0.921 nan 8.190 nan 0.000 0.443 87 E N 4.781 124.981 120.200 0.000 0.000 2.114 87 E HA 0.547 4.899 4.350 0.003 0.000 0.266 87 E C -1.112 175.481 176.600 -0.012 0.000 0.896 87 E CA -0.422 55.977 56.400 -0.003 0.000 0.750 87 E CB 1.123 30.823 29.700 0.000 0.000 1.121 87 E HN 0.644 nan 8.360 nan 0.000 0.413 88 I N 4.162 124.722 120.570 -0.016 0.000 2.354 88 I HA 0.234 4.406 4.170 0.003 0.000 0.286 88 I C -0.204 175.904 176.117 -0.015 0.000 1.007 88 I CA -0.428 60.859 61.300 -0.022 0.000 1.167 88 I CB 1.451 39.426 38.000 -0.042 0.000 1.320 88 I HN 0.488 nan 8.210 nan 0.000 0.458 89 E N 8.069 128.261 120.200 -0.014 0.000 2.102 89 E HA 0.292 4.643 4.350 0.003 0.000 0.263 89 E C -0.959 175.632 176.600 -0.015 0.000 0.894 89 E CA -0.499 55.894 56.400 -0.012 0.000 0.746 89 E CB 0.982 30.677 29.700 -0.009 0.000 1.129 89 E HN 0.701 nan 8.360 nan 0.000 0.416 90 E N 4.673 124.862 120.200 -0.019 0.000 2.246 90 E HA 0.440 4.791 4.350 0.003 0.000 0.266 90 E C -0.248 176.340 176.600 -0.020 0.000 0.880 90 E CA -0.740 55.648 56.400 -0.019 0.000 0.762 90 E CB 1.510 31.196 29.700 -0.023 0.000 1.180 90 E HN 0.488 nan 8.360 nan 0.000 0.416 91 R N 1.768 122.259 120.500 -0.016 0.000 3.835 91 R HA -0.293 4.049 4.340 0.003 0.000 0.455 91 R C 1.340 177.633 176.300 -0.013 0.000 0.241 91 R CA 1.804 57.896 56.100 -0.014 0.000 1.439 91 R CB -1.814 28.476 30.300 -0.017 0.000 0.987 91 R HN 0.796 nan 8.270 nan 0.000 0.570 92 G N 0.017 108.809 108.800 -0.013 0.000 2.511 92 G HA2 0.149 4.110 3.960 0.003 0.000 0.217 92 G HA3 0.149 4.110 3.960 0.003 0.000 0.217 92 G C 0.043 174.936 174.900 -0.012 0.000 1.133 92 G CA 0.609 45.703 45.100 -0.010 0.000 0.792 92 G HN 0.223 nan 8.290 nan 0.000 0.539 93 V N 1.536 121.438 119.914 -0.020 0.000 2.397 93 V HA 0.213 4.335 4.120 0.003 0.000 0.262 93 V C 0.258 176.343 176.094 -0.016 0.000 1.047 93 V CA -0.117 62.168 62.300 -0.026 0.000 1.003 93 V CB 0.680 32.472 31.823 -0.051 0.000 1.037 93 V HN 0.179 nan 8.190 nan 0.000 0.480 94 K N 5.706 126.108 120.400 0.003 0.000 2.307 94 K HA 0.608 4.930 4.320 0.003 0.000 0.263 94 K C -1.289 175.343 176.600 0.055 0.000 0.973 94 K CA -0.669 55.626 56.287 0.013 0.000 0.846 94 K CB 1.376 33.878 32.500 0.004 0.000 1.100 94 K HN 0.546 nan 8.250 nan 0.000 0.438 95 L N 3.672 124.926 121.223 0.051 0.000 2.334 95 L HA 0.508 4.849 4.340 0.003 0.000 0.276 95 L C -0.284 176.633 176.870 0.077 0.000 1.014 95 L CA -0.675 54.231 54.840 0.110 0.000 0.815 95 L CB 1.646 43.737 42.059 0.053 0.000 1.268 95 L HN 0.524 nan 8.230 nan 0.000 0.428 96 R N 4.433 124.997 120.500 0.106 0.000 2.412 96 R HA 0.461 4.803 4.340 0.003 0.000 0.304 96 R C -1.782 174.572 176.300 0.090 0.000 1.066 96 R CA -0.691 55.446 56.100 0.062 0.000 0.923 96 R CB 0.921 31.242 30.300 0.035 0.000 1.156 96 R HN 0.509 nan 8.270 nan 0.000 0.513 97 L N 3.401 124.661 121.223 0.062 0.000 2.257 97 L HA 0.387 4.729 4.340 0.003 0.000 0.290 97 L C 0.137 177.094 176.870 0.145 0.000 1.044 97 L CA -0.180 54.724 54.840 0.106 0.000 0.810 97 L CB 1.900 43.878 42.059 -0.135 0.000 1.193 97 L HN 0.410 nan 8.230 nan 0.000 0.425 98 T N 2.644 117.295 114.554 0.161 0.000 2.824 98 T HA 0.603 4.955 4.350 0.003 0.000 0.280 98 T C -0.312 174.461 174.700 0.122 0.000 0.995 98 T CA -0.470 61.693 62.100 0.105 0.000 1.009 98 T CB 1.839 70.723 68.868 0.028 0.000 0.955 98 T HN 0.163 nan 8.240 nan 0.000 0.452 99 V N 3.731 123.702 119.914 0.095 0.000 2.378 99 V HA 0.385 4.507 4.120 0.003 0.000 0.288 99 V C -0.241 175.827 176.094 -0.043 0.000 1.016 99 V CA -0.825 61.498 62.300 0.039 0.000 0.840 99 V CB 1.716 33.576 31.823 0.062 0.000 0.994 99 V HN 0.713 nan 8.190 nan 0.000 0.431 100 V N 3.790 123.637 119.914 -0.111 0.000 2.318 100 V HA 0.331 4.453 4.120 0.003 0.000 0.271 100 V C -0.090 175.885 176.094 -0.198 0.000 1.030 100 V CA -0.387 61.797 62.300 -0.193 0.000 0.844 100 V CB 1.331 32.967 31.823 -0.312 0.000 1.015 100 V HN 0.850 nan 8.190 nan 0.000 0.460 101 D N 3.851 124.148 120.400 -0.172 0.000 2.256 101 D HA 0.481 5.123 4.640 0.003 0.000 0.250 101 D C 0.200 176.393 176.300 -0.179 0.000 1.093 101 D CA 0.096 53.998 54.000 -0.162 0.000 0.882 101 D CB 1.783 42.507 40.800 -0.127 0.000 1.185 101 D HN 0.686 nan 8.370 nan 0.000 0.437 102 T N 0.485 114.940 114.554 -0.166 0.000 2.887 102 T HA 0.651 5.002 4.350 0.003 0.000 0.288 102 T C -2.741 171.903 174.700 -0.093 0.000 1.021 102 T CA -1.982 60.042 62.100 -0.127 0.000 1.000 102 T CB 1.928 70.739 68.868 -0.096 0.000 1.034 102 T HN 0.131 nan 8.240 nan 0.000 0.467 103 P HA 0.288 nan 4.420 nan 0.000 0.271 103 P C 0.591 177.902 177.300 0.017 0.000 1.220 103 P CA 0.106 63.190 63.100 -0.025 0.000 0.768 103 P CB 0.425 32.125 31.700 -0.000 0.000 0.848 104 G N 2.875 111.656 108.800 -0.032 0.000 2.616 104 G HA2 0.400 4.362 3.960 0.003 0.000 0.268 104 G HA3 0.400 4.362 3.960 0.003 0.000 0.268 104 G C -0.754 174.182 174.900 0.061 0.000 1.213 104 G CA -0.531 44.548 45.100 -0.035 0.000 0.926 104 G HN 0.569 nan 8.290 nan 0.000 0.523 105 Y N -2.479 117.891 120.300 0.118 0.000 2.488 105 Y HA 0.611 5.162 4.550 0.003 0.000 0.325 105 Y C 1.111 177.057 175.900 0.077 0.000 1.204 105 Y CA -0.738 57.434 58.100 0.119 0.000 1.229 105 Y CB 1.659 40.240 38.460 0.202 0.000 1.274 105 Y HN 1.230 nan 8.280 nan 0.000 0.493 106 G N 0.739 109.700 108.800 0.269 0.000 2.213 106 G HA2 -0.246 3.715 3.960 0.003 0.000 0.226 106 G HA3 -0.246 3.715 3.960 0.003 0.000 0.226 106 G C -0.652 174.295 174.900 0.078 0.000 0.992 106 G CA 0.140 45.346 45.100 0.177 0.000 0.632 106 G HN 0.819 nan 8.290 nan 0.000 0.511 107 D N 0.138 120.567 120.400 0.048 0.000 2.358 107 D HA 0.634 5.275 4.640 0.003 0.000 0.253 107 D C 0.666 176.980 176.300 0.023 0.000 1.288 107 D CA 0.707 54.722 54.000 0.026 0.000 0.950 107 D CB 0.425 41.227 40.800 0.003 0.000 1.197 107 D HN 1.504 nan 8.370 nan 0.000 0.550 108 A N 3.291 126.125 122.820 0.024 0.000 2.745 108 A HA -0.163 4.159 4.320 0.003 0.000 0.296 108 A C 0.283 177.881 177.584 0.024 0.000 1.500 108 A CA 1.563 53.612 52.037 0.019 0.000 0.766 108 A CB -2.071 16.936 19.000 0.011 0.000 1.030 108 A HN 0.791 nan 8.150 nan 0.000 0.489 109 I N -2.256 118.336 120.570 0.037 0.000 3.289 109 I HA 0.653 4.825 4.170 0.003 0.000 0.319 109 I C -1.774 174.379 176.117 0.060 0.000 1.340 109 I CA -0.161 61.168 61.300 0.048 0.000 0.903 109 I CB 1.653 39.686 38.000 0.055 0.000 1.291 109 I HN 0.874 nan 8.210 nan 0.000 0.496 110 N N 0.684 119.422 118.700 0.063 0.000 3.043 110 N HA 0.158 4.899 4.740 0.003 0.000 0.243 110 N C -0.356 175.139 175.510 -0.025 0.000 1.347 110 N CA -0.376 52.696 53.050 0.038 0.000 0.896 110 N CB 0.886 39.366 38.487 -0.011 0.000 1.501 110 N HN 0.737 nan 8.380 nan 0.000 0.504 111 C N 0.300 119.509 119.300 -0.152 0.000 2.401 111 C HA -0.085 4.377 4.460 0.003 0.000 0.276 111 C C 2.607 177.112 174.990 -0.810 0.000 1.233 111 C CA 1.625 60.337 59.018 -0.511 0.000 1.753 111 C CB -1.276 26.044 27.740 -0.701 0.000 2.029 111 C HN 0.822 nan 8.230 nan 0.000 0.478 112 R N 0.347 120.527 120.500 -0.534 0.000 2.096 112 R HA -0.166 4.176 4.340 0.003 0.000 0.240 112 R C 1.583 177.736 176.300 -0.245 0.000 1.139 112 R CA 2.535 58.386 56.100 -0.415 0.000 0.952 112 R CB -0.437 29.729 30.300 -0.224 0.000 0.854 112 R HN 0.584 nan 8.270 nan 0.000 0.436 113 D N -0.367 119.952 120.400 -0.135 0.000 2.216 113 D HA -0.089 4.552 4.640 0.003 0.000 0.208 113 D C 1.953 178.263 176.300 0.017 0.000 0.960 113 D CA 0.727 54.704 54.000 -0.039 0.000 0.861 113 D CB -0.903 39.890 40.800 -0.013 0.000 0.985 113 D HN 0.285 nan 8.370 nan 0.000 0.493 114 C N 0.755 120.081 119.300 0.044 0.000 2.413 114 C HA -0.199 4.263 4.460 0.003 0.000 0.276 114 C C 2.548 177.632 174.990 0.157 0.000 1.236 114 C CA 0.520 59.629 59.018 0.150 0.000 1.735 114 C CB -1.458 26.451 27.740 0.283 0.000 2.031 114 C HN 0.099 nan 8.230 nan 0.000 0.474 115 F N 1.581 121.348 119.950 -0.305 0.000 2.065 115 F HA -0.088 4.440 4.527 0.002 0.000 0.298 115 F C 2.470 178.163 175.800 -0.179 0.000 1.112 115 F CA 2.060 59.799 58.000 -0.435 0.000 1.212 115 F CB -0.990 37.769 39.000 -0.401 0.000 0.975 115 F HN 0.329 nan 8.300 nan 0.000 0.476 116 K N -1.039 119.440 120.400 0.132 0.000 2.103 116 K HA -0.088 4.234 4.320 0.003 0.000 0.204 116 K C 2.100 178.746 176.600 0.077 0.000 1.052 116 K CA 1.499 57.838 56.287 0.087 0.000 0.945 116 K CB -0.611 31.924 32.500 0.058 0.000 0.722 116 K HN 0.106 nan 8.250 nan 0.000 0.443 117 T N 1.652 116.252 114.554 0.075 0.000 2.665 117 T HA -0.161 4.191 4.350 0.003 0.000 0.268 117 T C 1.846 176.605 174.700 0.098 0.000 1.035 117 T CA 1.419 63.566 62.100 0.078 0.000 1.151 117 T CB -0.162 68.747 68.868 0.068 0.000 0.862 117 T HN 0.114 nan 8.240 nan 0.000 0.438 118 I N -0.119 120.511 120.570 0.098 0.000 2.333 118 I HA -0.021 4.150 4.170 0.003 0.000 0.246 118 I C 2.132 178.316 176.117 0.113 0.000 1.106 118 I CA 0.904 62.269 61.300 0.109 0.000 1.411 118 I CB -0.167 37.936 38.000 0.172 0.000 1.082 118 I HN 0.224 nan 8.210 nan 0.000 0.420 119 I N -0.468 120.150 120.570 0.081 0.000 2.226 119 I HA -0.324 3.848 4.170 0.003 0.000 0.245 119 I C 2.715 178.879 176.117 0.078 0.000 1.100 119 I CA 1.245 62.589 61.300 0.074 0.000 1.374 119 I CB -0.343 37.696 38.000 0.066 0.000 1.057 119 I HN 0.173 nan 8.210 nan 0.000 0.413 120 S N -0.071 115.680 115.700 0.085 0.000 2.365 120 S HA -0.291 4.181 4.470 0.003 0.000 0.225 120 S C 2.111 176.741 174.600 0.049 0.000 1.039 120 S CA 1.654 59.897 58.200 0.072 0.000 1.033 120 S CB -0.432 62.812 63.200 0.074 0.000 0.887 120 S HN 0.485 nan 8.310 nan 0.000 0.447 121 Y N 1.738 122.013 120.300 -0.042 0.000 2.145 121 Y HA -0.108 4.444 4.550 0.003 0.000 0.286 121 Y C 1.946 177.751 175.900 -0.158 0.000 1.145 121 Y CA 1.983 60.032 58.100 -0.084 0.000 1.148 121 Y CB -0.344 38.069 38.460 -0.078 0.000 0.981 121 Y HN 0.291 nan 8.280 nan 0.000 0.507 122 I N -0.131 120.423 120.570 -0.028 0.000 2.226 122 I HA -0.310 3.861 4.170 0.003 0.000 0.245 122 I C 1.976 177.812 176.117 -0.470 0.000 1.100 122 I CA 1.496 62.621 61.300 -0.291 0.000 1.374 122 I CB -0.564 37.303 38.000 -0.223 0.000 1.057 122 I HN 0.213 nan 8.210 nan 0.000 0.413 123 D N 0.831 121.119 120.400 -0.187 0.000 2.116 123 D HA -0.256 4.385 4.640 0.003 0.000 0.193 123 D C 1.986 178.194 176.300 -0.152 0.000 0.998 123 D CA 1.587 55.549 54.000 -0.064 0.000 0.836 123 D CB -0.279 40.583 40.800 0.103 0.000 0.951 123 D HN 0.443 nan 8.370 nan 0.000 0.449 124 E N 0.285 120.376 120.200 -0.182 0.000 2.049 124 E HA -0.250 4.102 4.350 0.003 0.000 0.198 124 E C 1.918 178.375 176.600 -0.237 0.000 1.007 124 E CA 1.382 57.667 56.400 -0.191 0.000 0.809 124 E CB 0.120 29.662 29.700 -0.263 0.000 0.749 124 E HN 0.128 nan 8.360 nan 0.000 0.450 125 Q N -0.206 119.351 119.800 -0.405 0.000 2.124 125 Q HA -0.152 4.189 4.340 0.003 0.000 0.202 125 Q C 2.195 178.069 176.000 -0.211 0.000 0.977 125 Q CA 1.401 56.983 55.803 -0.368 0.000 0.850 125 Q CB -0.564 27.862 28.738 -0.519 0.000 0.901 125 Q HN 0.484 nan 8.270 nan 0.000 0.429 126 F N 1.399 121.147 119.950 -0.336 0.000 2.146 126 F HA -0.155 4.373 4.527 0.003 0.000 0.298 126 F C 2.335 178.003 175.800 -0.218 0.000 1.096 126 F CA 0.627 58.353 58.000 -0.456 0.000 1.275 126 F CB 0.074 38.281 39.000 -1.322 0.000 1.008 126 F HN 0.172 nan 8.300 nan 0.000 0.480 127 E N 0.277 120.491 120.200 0.024 0.000 2.051 127 E HA -0.224 4.128 4.350 0.003 0.000 0.192 127 E C 2.173 178.913 176.600 0.235 0.000 0.991 127 E CA 1.091 57.648 56.400 0.262 0.000 0.799 127 E CB -0.189 29.628 29.700 0.195 0.000 0.748 127 E HN 0.373 nan 8.360 nan 0.000 0.449 128 R N -0.311 120.261 120.500 0.119 0.000 2.105 128 R HA -0.176 4.166 4.340 0.003 0.000 0.239 128 R C 2.224 178.628 176.300 0.174 0.000 1.135 128 R CA 1.389 57.554 56.100 0.108 0.000 0.967 128 R CB -0.348 29.958 30.300 0.010 0.000 0.861 128 R HN 0.264 nan 8.270 nan 0.000 0.442 129 Y N 1.043 121.387 120.300 0.073 0.000 2.163 129 Y HA -0.193 4.359 4.550 0.003 0.000 0.288 129 Y C 2.139 178.141 175.900 0.169 0.000 1.136 129 Y CA 1.442 59.566 58.100 0.040 0.000 1.147 129 Y CB -0.107 38.263 38.460 -0.151 0.000 0.987 129 Y HN 0.006 nan 8.280 nan 0.000 0.509 130 L N -0.709 120.809 121.223 0.491 0.000 1.989 130 L HA -0.325 4.017 4.340 0.003 0.000 0.211 130 L C 2.509 179.513 176.870 0.223 0.000 1.071 130 L CA 2.151 57.250 54.840 0.431 0.000 0.749 130 L CB -0.622 41.731 42.059 0.491 0.000 0.890 130 L HN 0.373 nan 8.230 nan 0.000 0.431 131 H N -0.338 118.812 119.070 0.134 0.000 2.390 131 H HA -0.235 4.323 4.556 0.003 0.000 0.298 131 H C 1.741 177.072 175.328 0.004 0.000 1.106 131 H CA 2.440 58.526 56.048 0.063 0.000 1.297 131 H CB 0.066 29.861 29.762 0.056 0.000 1.375 131 H HN 0.395 nan 8.280 nan 0.000 0.509 132 D N -0.303 120.077 120.400 -0.033 0.000 2.106 132 D HA -0.110 4.531 4.640 0.003 0.000 0.203 132 D C 2.193 178.380 176.300 -0.188 0.000 0.977 132 D CA 1.191 55.103 54.000 -0.146 0.000 0.844 132 D CB -0.404 40.299 40.800 -0.160 0.000 1.002 132 D HN 0.524 nan 8.370 nan 0.000 0.461 133 E N -0.002 120.062 120.200 -0.226 0.000 2.038 133 E HA -0.089 4.263 4.350 0.003 0.000 0.195 133 E C -0.050 176.518 176.600 -0.053 0.000 1.000 133 E CA 0.921 57.224 56.400 -0.162 0.000 0.803 133 E CB 0.179 29.814 29.700 -0.108 0.000 0.750 133 E HN -0.033 nan 8.360 nan 0.000 0.448 134 S N -0.517 115.179 115.700 -0.006 0.000 2.158 134 S HA 0.537 5.009 4.470 0.003 0.000 0.160 134 S C -0.288 174.299 174.600 -0.022 0.000 1.693 134 S CA -0.103 58.098 58.200 0.002 0.000 1.251 134 S CB 1.297 64.525 63.200 0.046 0.000 1.153 134 S HN 0.522 nan 8.310 nan 0.000 0.439 135 G N 1.002 109.741 108.800 -0.101 0.000 2.566 135 G HA2 0.253 4.215 3.960 0.003 0.000 0.138 135 G HA3 0.253 4.215 3.960 0.003 0.000 0.138 135 G C -1.080 173.722 174.900 -0.163 0.000 1.133 135 G CA -0.653 44.370 45.100 -0.127 0.000 1.037 135 G HN 0.366 nan 8.290 nan 0.000 0.491 136 L N 1.074 122.232 121.223 -0.107 0.000 3.267 136 L HA 0.378 4.719 4.340 0.003 0.000 0.289 136 L C 1.543 178.372 176.870 -0.068 0.000 1.260 136 L CA -0.011 54.785 54.840 -0.073 0.000 1.034 136 L CB 0.421 42.451 42.059 -0.048 0.000 1.413 136 L HN 0.452 nan 8.230 nan 0.000 0.594 137 N N 0.634 119.285 118.700 -0.081 0.000 2.148 137 N HA 0.032 4.774 4.740 0.003 0.000 0.186 137 N C 0.126 175.592 175.510 -0.073 0.000 1.031 137 N CA 0.051 53.060 53.050 -0.068 0.000 0.848 137 N CB 0.171 38.620 38.487 -0.062 0.000 1.005 137 N HN 0.108 nan 8.380 nan 0.000 0.427 138 R N 0.640 121.088 120.500 -0.087 0.000 3.416 138 R HA -0.208 4.133 4.340 0.003 0.000 0.263 138 R C 0.472 176.716 176.300 -0.093 0.000 1.053 138 R CA 0.126 56.169 56.100 -0.094 0.000 0.705 138 R CB -1.320 28.927 30.300 -0.088 0.000 1.124 138 R HN 0.442 nan 8.270 nan 0.000 0.444 139 R N -0.467 119.990 120.500 -0.070 0.000 2.094 139 R HA -0.080 4.261 4.340 0.003 0.000 0.239 139 R C 0.887 177.123 176.300 -0.107 0.000 1.137 139 R CA 1.897 57.953 56.100 -0.073 0.000 0.943 139 R CB -0.099 30.192 30.300 -0.016 0.000 0.850 139 R HN 0.543 nan 8.270 nan 0.000 0.433 140 H N -2.554 116.495 119.070 -0.035 0.000 3.037 140 H HA 0.440 4.998 4.556 0.003 0.000 0.336 140 H C -1.501 173.796 175.328 -0.052 0.000 1.323 140 H CA -0.849 55.183 56.048 -0.028 0.000 1.159 140 H CB 1.899 31.654 29.762 -0.011 0.000 1.882 140 H HN -0.109 nan 8.280 nan 0.000 0.535 141 I N 3.341 123.965 120.570 0.089 0.000 2.499 141 I HA 0.282 4.454 4.170 0.003 0.000 0.288 141 I C -0.593 175.534 176.117 0.016 0.000 1.048 141 I CA -0.632 60.643 61.300 -0.041 0.000 1.062 141 I CB 1.956 39.813 38.000 -0.238 0.000 1.238 141 I HN 0.279 nan 8.210 nan 0.000 0.426 142 I N 4.801 125.374 120.570 0.006 0.000 2.441 142 I HA 0.095 4.267 4.170 0.003 0.000 0.287 142 I C 0.123 176.276 176.117 0.060 0.000 1.049 142 I CA 0.125 61.436 61.300 0.018 0.000 1.381 142 I CB 0.536 38.538 38.000 0.002 0.000 1.409 142 I HN 0.486 nan 8.210 nan 0.000 0.523 143 D N 5.321 125.766 120.400 0.075 0.000 2.428 143 D HA 0.175 4.817 4.640 0.003 0.000 0.221 143 D C 0.279 176.580 176.300 0.002 0.000 1.123 143 D CA -0.083 53.990 54.000 0.121 0.000 0.869 143 D CB 0.421 41.295 40.800 0.124 0.000 1.032 143 D HN 0.450 nan 8.370 nan 0.000 0.506 144 N N 1.987 120.661 118.700 -0.043 0.000 2.280 144 N HA 0.074 4.815 4.740 0.003 0.000 0.192 144 N C 0.049 175.370 175.510 -0.314 0.000 1.109 144 N CA -0.331 52.627 53.050 -0.153 0.000 0.855 144 N CB 0.448 38.855 38.487 -0.133 0.000 0.974 144 N HN 0.090 nan 8.380 nan 0.000 0.482 145 R N 0.798 121.071 120.500 -0.378 0.000 2.638 145 R HA 0.065 4.407 4.340 0.003 0.000 0.268 145 R C -0.392 175.372 176.300 -0.893 0.000 1.006 145 R CA 0.075 55.827 56.100 -0.581 0.000 1.088 145 R CB 0.502 30.545 30.300 -0.430 0.000 0.950 145 R HN -0.076 nan 8.270 nan 0.000 0.419 146 V N 4.561 124.050 119.914 -0.707 0.000 2.427 146 V HA 0.032 4.154 4.120 0.003 0.000 0.268 146 V C 0.540 176.248 176.094 -0.644 0.000 1.046 146 V CA 0.092 62.008 62.300 -0.640 0.000 0.970 146 V CB 0.662 32.255 31.823 -0.384 0.000 1.001 146 V HN 0.823 nan 8.190 nan 0.000 0.476 147 H N 1.985 120.745 119.070 -0.517 0.000 2.575 147 H HA 0.369 4.926 4.556 0.003 0.000 0.267 147 H C 0.442 175.551 175.328 -0.365 0.000 0.966 147 H CA 0.091 55.859 56.048 -0.466 0.000 1.165 147 H CB 0.632 30.000 29.762 -0.658 0.000 1.433 147 H HN 0.592 nan 8.280 nan 0.000 0.544 148 C N 0.347 119.446 119.300 -0.335 0.000 3.113 148 C HA 0.490 4.952 4.460 0.003 0.000 0.376 148 C C -1.327 173.464 174.990 -0.333 0.000 1.077 148 C CA -1.054 57.805 59.018 -0.266 0.000 1.253 148 C CB 0.428 28.064 27.740 -0.173 0.000 1.637 148 C HN 0.499 nan 8.230 nan 0.000 0.535 149 C N 6.632 125.794 119.300 -0.231 0.000 2.346 149 C HA 0.734 5.196 4.460 0.003 0.000 0.326 149 C C -0.951 174.052 174.990 0.022 0.000 1.224 149 C CA -0.511 58.413 59.018 -0.156 0.000 1.408 149 C CB -0.453 27.251 27.740 -0.060 0.000 2.089 149 C HN 0.745 nan 8.230 nan 0.000 0.456 150 F N 5.401 125.397 119.950 0.076 0.000 2.438 150 F HA 0.251 4.780 4.527 0.003 0.000 0.360 150 F C 0.183 176.079 175.800 0.160 0.000 1.118 150 F CA -0.408 57.666 58.000 0.122 0.000 1.164 150 F CB -0.113 39.001 39.000 0.190 0.000 1.131 150 F HN 0.633 nan 8.300 nan 0.000 0.527 151 Y N 4.439 124.864 120.300 0.208 0.000 2.477 151 Y HA 0.342 4.893 4.550 0.003 0.000 0.349 151 Y C -0.676 175.276 175.900 0.087 0.000 0.977 151 Y CA -0.671 57.481 58.100 0.087 0.000 1.214 151 Y CB 0.006 38.450 38.460 -0.026 0.000 1.124 151 Y HN 0.338 nan 8.280 nan 0.000 0.521 152 F N 6.821 126.576 119.950 -0.325 0.000 2.445 152 F HA 0.318 4.847 4.527 0.002 0.000 0.359 152 F C -0.154 175.577 175.800 -0.114 0.000 1.101 152 F CA -0.250 57.645 58.000 -0.175 0.000 1.177 152 F CB 0.309 39.184 39.000 -0.208 0.000 1.110 152 F HN 0.297 nan 8.300 nan 0.000 0.522 153 I N 2.497 123.127 120.570 0.100 0.000 2.404 153 I HA 0.182 4.353 4.170 0.003 0.000 0.293 153 I C 0.196 176.348 176.117 0.058 0.000 0.992 153 I CA -0.726 60.656 61.300 0.137 0.000 1.149 153 I CB 1.757 39.831 38.000 0.124 0.000 1.315 153 I HN 0.455 nan 8.210 nan 0.000 0.446 154 S N 7.610 123.344 115.700 0.057 0.000 2.546 154 S HA 0.145 4.616 4.470 0.003 0.000 0.290 154 S C -1.182 173.412 174.600 -0.010 0.000 1.290 154 S CA -0.925 57.260 58.200 -0.025 0.000 1.069 154 S CB 0.627 63.828 63.200 0.002 0.000 0.846 154 S HN 0.485 nan 8.310 nan 0.000 0.495 155 P HA 0.009 nan 4.420 nan 0.000 0.233 155 P C 0.602 178.038 177.300 0.226 0.000 1.167 155 P CA 0.664 63.775 63.100 0.018 0.000 0.770 155 P CB -0.031 31.648 31.700 -0.036 0.000 0.837 156 F N 0.279 120.264 119.950 0.059 0.000 2.797 156 F HA 0.322 4.851 4.527 0.002 0.000 0.302 156 F C 1.851 177.698 175.800 0.078 0.000 1.130 156 F CA -0.820 57.215 58.000 0.059 0.000 1.387 156 F CB -0.958 38.075 39.000 0.055 0.000 1.107 156 F HN -0.159 nan 8.300 nan 0.000 0.577 157 G N -0.874 108.084 108.800 0.264 0.000 2.511 157 G HA2 0.157 4.118 3.960 0.003 0.000 0.316 157 G HA3 0.157 4.118 3.960 0.003 0.000 0.316 157 G C 0.839 175.869 174.900 0.217 0.000 1.210 157 G CA -0.196 45.050 45.100 0.245 0.000 0.969 157 G HN 0.372 nan 8.290 nan 0.000 0.492 158 H N -0.774 118.350 119.070 0.090 0.000 2.524 158 H HA 0.209 4.767 4.556 0.002 0.000 0.282 158 H C 0.964 176.331 175.328 0.066 0.000 1.016 158 H CA 1.359 57.449 56.048 0.070 0.000 1.270 158 H CB 0.110 29.910 29.762 0.063 0.000 1.394 158 H HN 0.922 nan 8.280 nan 0.000 0.568 159 G N 0.864 109.437 108.800 -0.379 0.000 2.553 159 G HA2 0.068 4.030 3.960 0.003 0.000 0.106 159 G HA3 0.068 4.030 3.960 0.003 0.000 0.106 159 G C -1.499 173.251 174.900 -0.249 0.000 1.126 159 G CA -0.254 44.603 45.100 -0.405 0.000 1.075 159 G HN 0.123 nan 8.290 nan 0.000 0.472 160 L N 2.224 123.316 121.223 -0.219 0.000 2.325 160 L HA 0.361 4.702 4.340 0.003 0.000 0.284 160 L C 0.966 177.963 176.870 0.212 0.000 1.089 160 L CA 0.018 54.862 54.840 0.006 0.000 0.836 160 L CB 0.159 42.206 42.059 -0.019 0.000 1.184 160 L HN 0.468 nan 8.230 nan 0.000 0.444 161 K N 5.133 125.691 120.400 0.263 0.000 2.561 161 K HA -0.070 4.252 4.320 0.003 0.000 0.280 161 K C -1.270 175.432 176.600 0.170 0.000 0.975 161 K CA -0.972 55.477 56.287 0.270 0.000 1.024 161 K CB 0.318 32.975 32.500 0.262 0.000 0.883 161 K HN 0.314 nan 8.250 nan 0.000 0.496 162 P HA -0.230 nan 4.420 nan 0.000 0.218 162 P C 1.031 178.357 177.300 0.043 0.000 1.154 162 P CA 1.403 64.523 63.100 0.033 0.000 0.872 162 P CB 0.111 31.825 31.700 0.024 0.000 0.790 163 L N -0.833 120.440 121.223 0.083 0.000 2.079 163 L HA -0.210 4.131 4.340 0.003 0.000 0.210 163 L C 2.062 179.046 176.870 0.190 0.000 1.081 163 L CA 1.557 56.444 54.840 0.079 0.000 0.752 163 L CB -1.034 41.011 42.059 -0.023 0.000 0.896 163 L HN 0.016 nan 8.230 nan 0.000 0.433 164 D N -0.234 120.309 120.400 0.237 0.000 2.097 164 D HA -0.153 4.489 4.640 0.003 0.000 0.195 164 D C 2.329 178.622 176.300 -0.011 0.000 0.989 164 D CA 1.260 55.404 54.000 0.240 0.000 0.827 164 D CB -0.248 40.687 40.800 0.226 0.000 0.966 164 D HN 0.138 nan 8.370 nan 0.000 0.456 165 V N 1.712 121.591 119.914 -0.059 0.000 2.295 165 V HA -0.254 3.868 4.120 0.003 0.000 0.246 165 V C 2.606 178.631 176.094 -0.114 0.000 1.049 165 V CA 1.841 64.035 62.300 -0.176 0.000 1.024 165 V CB -0.902 30.721 31.823 -0.333 0.000 0.648 165 V HN 0.176 nan 8.190 nan 0.000 0.447 166 A N -0.604 122.221 122.820 0.007 0.000 1.865 166 A HA -0.254 4.068 4.320 0.003 0.000 0.217 166 A C 2.188 179.794 177.584 0.037 0.000 1.191 166 A CA 2.160 54.258 52.037 0.101 0.000 0.623 166 A CB -0.812 18.332 19.000 0.240 0.000 0.826 166 A HN 0.504 nan 8.150 nan 0.000 0.444 167 F N -0.047 119.824 119.950 -0.132 0.000 2.046 167 F HA -0.261 4.267 4.527 0.002 0.000 0.297 167 F C 2.614 178.172 175.800 -0.404 0.000 1.123 167 F CA 2.041 59.697 58.000 -0.572 0.000 1.199 167 F CB -0.164 38.794 39.000 -0.070 0.000 0.972 167 F HN 0.155 nan 8.300 nan 0.000 0.474 168 M N 0.028 119.571 119.600 -0.095 0.000 2.106 168 M HA -0.288 4.193 4.480 0.003 0.000 0.259 168 M C 1.954 178.087 176.300 -0.278 0.000 1.068 168 M CA 1.881 57.020 55.300 -0.269 0.000 1.100 168 M CB -0.506 31.804 32.600 -0.483 0.000 1.351 168 M HN 0.056 nan 8.290 nan 0.000 0.404 169 K N 0.097 120.270 120.400 -0.378 0.000 2.211 169 K HA -0.012 4.309 4.320 0.003 0.000 0.203 169 K C 2.032 178.530 176.600 -0.170 0.000 1.050 169 K CA 1.103 57.033 56.287 -0.596 0.000 0.945 169 K CB -0.170 32.108 32.500 -0.369 0.000 0.732 169 K HN 0.301 nan 8.250 nan 0.000 0.451 170 A N 1.590 124.338 122.820 -0.119 0.000 2.015 170 A HA -0.101 4.221 4.320 0.003 0.000 0.219 170 A C 1.983 179.596 177.584 0.049 0.000 1.163 170 A CA 1.268 53.265 52.037 -0.067 0.000 0.646 170 A CB -0.483 18.318 19.000 -0.331 0.000 0.806 170 A HN 0.485 nan 8.150 nan 0.000 0.448 171 I N -4.557 116.074 120.570 0.102 0.000 4.288 171 I HA 0.157 4.328 4.170 0.003 0.000 0.331 171 I C 1.669 177.932 176.117 0.243 0.000 1.322 171 I CA 0.420 61.818 61.300 0.163 0.000 1.149 171 I CB -0.310 37.787 38.000 0.161 0.000 1.112 171 I HN 0.313 nan 8.210 nan 0.000 0.403 172 H N 1.174 120.288 119.070 0.073 0.000 2.561 172 H HA 0.057 4.615 4.556 0.003 0.000 0.278 172 H C 0.448 175.893 175.328 0.195 0.000 1.014 172 H CA 1.026 57.132 56.048 0.096 0.000 1.211 172 H CB -1.169 28.632 29.762 0.064 0.000 1.365 172 H HN 0.526 nan 8.280 nan 0.000 0.594 173 N N -0.214 118.586 118.700 0.166 0.000 2.205 173 N HA 0.088 4.830 4.740 0.003 0.000 0.201 173 N C 0.940 176.709 175.510 0.432 0.000 1.128 173 N CA -0.136 53.015 53.050 0.168 0.000 0.867 173 N CB 0.516 39.019 38.487 0.026 0.000 0.996 173 N HN 0.299 nan 8.380 nan 0.000 0.503 174 K N -0.433 120.168 120.400 0.335 0.000 2.391 174 K HA 0.249 4.571 4.320 0.003 0.000 0.197 174 K C -0.470 176.122 176.600 -0.014 0.000 1.087 174 K CA 0.188 56.691 56.287 0.360 0.000 1.012 174 K CB 1.793 34.474 32.500 0.303 0.000 0.925 174 K HN -0.111 nan 8.250 nan 0.000 0.547 175 V N 1.618 121.304 119.914 -0.379 0.000 3.012 175 V HA 0.247 4.369 4.120 0.003 0.000 0.307 175 V C -1.875 173.935 176.094 -0.474 0.000 1.166 175 V CA -1.126 60.877 62.300 -0.495 0.000 0.974 175 V CB 2.208 33.911 31.823 -0.201 0.000 1.040 175 V HN 0.142 nan 8.190 nan 0.000 0.428 176 N N 5.070 123.583 118.700 -0.312 0.000 2.420 176 N HA 0.371 5.113 4.740 0.003 0.000 0.262 176 N C -0.472 175.049 175.510 0.019 0.000 1.144 176 N CA 0.216 53.257 53.050 -0.016 0.000 0.952 176 N CB 0.817 39.309 38.487 0.009 0.000 1.081 176 N HN 0.544 nan 8.380 nan 0.000 0.480 177 I N 2.158 122.791 120.570 0.104 0.000 2.342 177 I HA 0.159 4.330 4.170 0.003 0.000 0.291 177 I C -0.040 176.183 176.117 0.176 0.000 1.010 177 I CA -0.725 60.650 61.300 0.125 0.000 1.308 177 I CB 1.068 39.133 38.000 0.109 0.000 1.400 177 I HN -0.007 nan 8.210 nan 0.000 0.488 178 V N 8.851 128.911 119.914 0.244 0.000 2.357 178 V HA 0.334 4.455 4.120 0.003 0.000 0.284 178 V C -2.173 174.059 176.094 0.230 0.000 1.018 178 V CA -1.690 60.782 62.300 0.286 0.000 0.841 178 V CB 1.464 33.578 31.823 0.485 0.000 0.991 178 V HN 0.576 nan 8.190 nan 0.000 0.437 179 P HA 0.389 nan 4.420 nan 0.000 0.285 179 P C -0.832 176.431 177.300 -0.061 0.000 1.259 179 P CA -0.203 62.931 63.100 0.056 0.000 0.794 179 P CB 1.851 33.553 31.700 0.003 0.000 0.940 180 V N 1.863 121.690 119.914 -0.145 0.000 2.735 180 V HA 0.535 4.656 4.120 0.003 0.000 0.310 180 V C -0.302 175.631 176.094 -0.267 0.000 1.061 180 V CA -1.203 60.920 62.300 -0.295 0.000 0.913 180 V CB 1.768 33.228 31.823 -0.605 0.000 1.005 180 V HN 0.291 nan 8.190 nan 0.000 0.428 181 I N 4.770 125.233 120.570 -0.178 0.000 2.363 181 I HA 0.536 4.707 4.170 0.003 0.000 0.292 181 I C 1.123 177.159 176.117 -0.135 0.000 1.075 181 I CA 0.263 61.497 61.300 -0.111 0.000 1.333 181 I CB 1.037 39.006 38.000 -0.051 0.000 1.415 181 I HN 0.963 nan 8.210 nan 0.000 0.502 182 A N 6.218 128.983 122.820 -0.091 0.000 2.366 182 A HA 0.296 4.618 4.320 0.003 0.000 0.249 182 A C 0.740 178.324 177.584 -0.001 0.000 1.084 182 A CA -0.431 51.612 52.037 0.011 0.000 0.794 182 A CB 0.117 19.224 19.000 0.178 0.000 1.034 182 A HN 0.823 nan 8.150 nan 0.000 0.491 183 K N -0.307 120.117 120.400 0.040 0.000 3.311 183 K HA -0.250 4.072 4.320 0.003 0.000 0.270 183 K C 0.975 177.598 176.600 0.038 0.000 0.927 183 K CA 0.400 56.704 56.287 0.029 0.000 0.706 183 K CB -1.866 30.621 32.500 -0.021 0.000 1.418 183 K HN 0.945 nan 8.250 nan 0.000 0.459 184 A N 1.248 124.097 122.820 0.049 0.000 2.178 184 A HA -0.172 4.149 4.320 0.003 0.000 0.218 184 A C 1.651 179.292 177.584 0.095 0.000 1.157 184 A CA 1.600 53.672 52.037 0.059 0.000 0.689 184 A CB -0.178 18.853 19.000 0.052 0.000 0.787 184 A HN 0.639 nan 8.150 nan 0.000 0.465 185 D N -0.372 120.104 120.400 0.128 0.000 2.378 185 D HA -0.114 4.528 4.640 0.003 0.000 0.227 185 D C 1.386 177.785 176.300 0.165 0.000 1.012 185 D CA 1.396 55.505 54.000 0.182 0.000 0.905 185 D CB -1.057 39.904 40.800 0.269 0.000 0.895 185 D HN 0.461 nan 8.370 nan 0.000 0.532 186 T N -2.355 112.283 114.554 0.141 0.000 3.107 186 T HA 0.186 4.537 4.350 0.003 0.000 0.249 186 T C 0.356 175.136 174.700 0.132 0.000 1.096 186 T CA -0.408 61.787 62.100 0.158 0.000 1.012 186 T CB -0.056 68.951 68.868 0.232 0.000 0.977 186 T HN -0.079 nan 8.240 nan 0.000 0.527 187 L N 1.963 123.247 121.223 0.101 0.000 2.333 187 L HA 0.513 4.855 4.340 0.003 0.000 0.280 187 L C 0.410 177.311 176.870 0.052 0.000 1.004 187 L CA -0.389 54.497 54.840 0.076 0.000 0.820 187 L CB 1.580 43.681 42.059 0.071 0.000 1.247 187 L HN 0.074 nan 8.230 nan 0.000 0.416 188 T N 3.266 117.839 114.554 0.031 0.000 2.855 188 T HA 0.133 4.485 4.350 0.003 0.000 0.322 188 T C 1.838 176.548 174.700 0.017 0.000 1.088 188 T CA 0.032 62.141 62.100 0.015 0.000 1.104 188 T CB 0.388 69.255 68.868 -0.001 0.000 0.996 188 T HN 0.458 nan 8.240 nan 0.000 0.549 189 L N 1.932 123.160 121.223 0.009 0.000 2.046 189 L HA -0.142 4.199 4.340 0.003 0.000 0.208 189 L C 2.496 179.369 176.870 0.006 0.000 1.077 189 L CA 1.507 56.351 54.840 0.007 0.000 0.747 189 L CB -0.451 41.608 42.059 -0.000 0.000 0.896 189 L HN 0.574 nan 8.230 nan 0.000 0.432 190 K N 0.232 120.633 120.400 0.002 0.000 2.097 190 K HA -0.146 4.175 4.320 0.003 0.000 0.205 190 K C 1.952 178.556 176.600 0.006 0.000 1.050 190 K CA 1.098 57.386 56.287 0.001 0.000 0.938 190 K CB -0.155 32.344 32.500 -0.002 0.000 0.718 190 K HN 0.318 nan 8.250 nan 0.000 0.442 191 E N 0.105 120.312 120.200 0.011 0.000 2.072 191 E HA -0.125 4.226 4.350 0.003 0.000 0.191 191 E C 2.100 178.714 176.600 0.022 0.000 0.985 191 E CA 0.787 57.199 56.400 0.020 0.000 0.801 191 E CB -0.010 29.706 29.700 0.028 0.000 0.750 191 E HN 0.128 nan 8.360 nan 0.000 0.452 192 R N 1.004 121.517 120.500 0.021 0.000 2.091 192 R HA -0.141 4.200 4.340 0.003 0.000 0.238 192 R C 2.164 178.467 176.300 0.005 0.000 1.136 192 R CA 1.416 57.526 56.100 0.017 0.000 0.959 192 R CB 0.017 30.329 30.300 0.019 0.000 0.856 192 R HN 0.181 nan 8.270 nan 0.000 0.437 193 E N -0.594 119.608 120.200 0.003 0.000 2.107 193 E HA -0.166 4.186 4.350 0.003 0.000 0.191 193 E C 2.104 178.700 176.600 -0.006 0.000 0.982 193 E CA 0.755 57.152 56.400 -0.005 0.000 0.809 193 E CB -0.021 29.677 29.700 -0.003 0.000 0.756 193 E HN 0.207 nan 8.360 nan 0.000 0.459 194 R N 0.743 121.243 120.500 -0.000 0.000 2.081 194 R HA -0.044 4.297 4.340 0.003 0.000 0.235 194 R C 2.447 178.745 176.300 -0.004 0.000 1.131 194 R CA 0.735 56.835 56.100 0.000 0.000 0.960 194 R CB -0.154 30.151 30.300 0.008 0.000 0.856 194 R HN 0.137 nan 8.270 nan 0.000 0.436 195 L N 0.519 121.741 121.223 -0.001 0.000 2.027 195 L HA -0.192 4.150 4.340 0.003 0.000 0.206 195 L C 2.028 178.882 176.870 -0.027 0.000 1.074 195 L CA 1.594 56.428 54.840 -0.009 0.000 0.745 195 L CB -0.258 41.805 42.059 0.007 0.000 0.898 195 L HN 0.217 nan 8.230 nan 0.000 0.433 196 K N -0.133 120.251 120.400 -0.028 0.000 2.059 196 K HA -0.293 4.028 4.320 0.003 0.000 0.212 196 K C 2.135 178.709 176.600 -0.043 0.000 1.050 196 K CA 1.847 58.108 56.287 -0.044 0.000 0.927 196 K CB -0.107 32.366 32.500 -0.046 0.000 0.714 196 K HN 0.189 nan 8.250 nan 0.000 0.447 197 K N 0.577 120.957 120.400 -0.032 0.000 2.002 197 K HA -0.107 4.215 4.320 0.003 0.000 0.209 197 K C 2.196 178.777 176.600 -0.031 0.000 1.048 197 K CA 1.301 57.571 56.287 -0.029 0.000 0.930 197 K CB 0.068 32.556 32.500 -0.020 0.000 0.714 197 K HN 0.064 nan 8.250 nan 0.000 0.438 198 R N 0.395 120.874 120.500 -0.035 0.000 2.083 198 R HA -0.142 4.199 4.340 0.003 0.000 0.237 198 R C 2.370 178.634 176.300 -0.061 0.000 1.137 198 R CA 1.648 57.718 56.100 -0.049 0.000 0.951 198 R CB -0.654 29.602 30.300 -0.074 0.000 0.851 198 R HN 0.270 nan 8.270 nan 0.000 0.434 199 I N 1.216 121.746 120.570 -0.066 0.000 2.118 199 I HA -0.338 3.833 4.170 0.003 0.000 0.241 199 I C 2.459 178.553 176.117 -0.039 0.000 1.070 199 I CA 1.496 62.760 61.300 -0.061 0.000 1.327 199 I CB -0.396 37.571 38.000 -0.056 0.000 1.034 199 I HN 0.134 nan 8.210 nan 0.000 0.405 200 L N 0.039 121.240 121.223 -0.037 0.000 2.042 200 L HA -0.278 4.063 4.340 0.003 0.000 0.210 200 L C 2.264 179.129 176.870 -0.009 0.000 1.076 200 L CA 1.472 56.299 54.840 -0.022 0.000 0.749 200 L CB -0.747 41.295 42.059 -0.029 0.000 0.893 200 L HN 0.330 nan 8.230 nan 0.000 0.432 201 D N -0.130 120.261 120.400 -0.015 0.000 2.097 201 D HA -0.189 4.453 4.640 0.003 0.000 0.195 201 D C 2.006 178.305 176.300 -0.001 0.000 0.989 201 D CA 1.443 55.438 54.000 -0.010 0.000 0.827 201 D CB 0.037 40.829 40.800 -0.013 0.000 0.966 201 D HN 0.487 nan 8.370 nan 0.000 0.456 202 E N 0.279 120.487 120.200 0.013 0.000 2.208 202 E HA -0.056 4.295 4.350 0.003 0.000 0.193 202 E C 2.305 178.982 176.600 0.127 0.000 0.988 202 E CA 0.072 56.521 56.400 0.082 0.000 0.828 202 E CB 0.159 29.922 29.700 0.105 0.000 0.763 202 E HN 0.292 nan 8.360 nan 0.000 0.478 203 I N 1.354 121.959 120.570 0.060 0.000 2.179 203 I HA -0.284 3.887 4.170 0.003 0.000 0.242 203 I C 2.632 178.790 176.117 0.068 0.000 1.088 203 I CA 1.270 62.603 61.300 0.056 0.000 1.357 203 I CB -0.094 37.919 38.000 0.022 0.000 1.051 203 I HN 0.132 nan 8.210 nan 0.000 0.409 204 E N 0.726 120.951 120.200 0.042 0.000 2.047 204 E HA -0.281 4.070 4.350 0.003 0.000 0.191 204 E C 2.135 178.734 176.600 -0.001 0.000 0.987 204 E CA 1.168 57.586 56.400 0.029 0.000 0.799 204 E CB -0.034 29.674 29.700 0.014 0.000 0.752 204 E HN 0.410 nan 8.360 nan 0.000 0.449 205 E N -0.259 119.912 120.200 -0.048 0.000 2.097 205 E HA -0.222 4.130 4.350 0.003 0.000 0.196 205 E C 1.364 177.826 176.600 -0.230 0.000 1.000 205 E CA 1.113 57.413 56.400 -0.166 0.000 0.804 205 E CB -0.011 29.530 29.700 -0.265 0.000 0.740 205 E HN 0.415 nan 8.360 nan 0.000 0.454 206 H N -0.734 118.347 119.070 0.018 0.000 2.529 206 H HA 0.182 4.739 4.556 0.003 0.000 0.277 206 H C 0.187 175.530 175.328 0.026 0.000 1.004 206 H CA 0.556 56.613 56.048 0.015 0.000 1.167 206 H CB 0.620 30.381 29.762 -0.002 0.000 1.445 206 H HN 0.008 nan 8.280 nan 0.000 0.554 207 S N 0.745 116.513 115.700 0.114 0.000 3.614 207 S HA -0.179 4.293 4.470 0.003 0.000 0.360 207 S C 0.458 175.165 174.600 0.178 0.000 1.023 207 S CA 0.138 58.413 58.200 0.124 0.000 1.114 207 S CB -1.974 61.296 63.200 0.117 0.000 0.907 207 S HN 0.351 nan 8.310 nan 0.000 0.470 208 I N 1.231 121.887 120.570 0.144 0.000 2.416 208 I HA 0.154 4.325 4.170 0.003 0.000 0.288 208 I C 0.710 176.963 176.117 0.227 0.000 1.051 208 I CA 0.089 61.474 61.300 0.142 0.000 1.375 208 I CB 0.707 38.709 38.000 0.004 0.000 1.407 208 I HN 0.069 nan 8.210 nan 0.000 0.516 209 K N 6.971 127.640 120.400 0.448 0.000 2.258 209 K HA 0.590 4.912 4.320 0.003 0.000 0.284 209 K C -0.704 175.979 176.600 0.138 0.000 1.051 209 K CA -0.218 56.204 56.287 0.226 0.000 0.923 209 K CB 1.235 33.792 32.500 0.094 0.000 1.046 209 K HN 0.487 nan 8.250 nan 0.000 0.474 210 I N 2.536 123.096 120.570 -0.015 0.000 2.785 210 I HA 0.165 4.336 4.170 0.003 0.000 0.302 210 I C -0.805 175.151 176.117 -0.268 0.000 1.069 210 I CA -1.291 59.952 61.300 -0.094 0.000 1.045 210 I CB 1.636 39.571 38.000 -0.109 0.000 1.236 210 I HN 0.564 nan 8.210 nan 0.000 0.429 211 Y N 5.616 125.806 120.300 -0.183 0.000 2.569 211 Y HA 0.112 4.664 4.550 0.003 0.000 0.332 211 Y C -0.253 175.496 175.900 -0.252 0.000 1.120 211 Y CA 0.196 58.216 58.100 -0.134 0.000 1.416 211 Y CB 0.030 38.506 38.460 0.028 0.000 1.210 211 Y HN 0.356 nan 8.280 nan 0.000 0.528 212 H N 6.752 125.493 119.070 -0.548 0.000 2.458 212 H HA 0.255 4.813 4.556 0.003 0.000 0.330 212 H C -0.650 174.215 175.328 -0.771 0.000 1.111 212 H CA -0.891 54.872 56.048 -0.475 0.000 1.245 212 H CB 1.469 31.088 29.762 -0.238 0.000 1.456 212 H HN 0.591 nan 8.280 nan 0.000 0.488 213 L N 5.115 126.161 121.223 -0.294 0.000 2.416 213 L HA 0.151 4.492 4.340 0.003 0.000 0.272 213 L C -1.808 175.056 176.870 -0.011 0.000 1.161 213 L CA -1.180 53.572 54.840 -0.148 0.000 0.845 213 L CB -0.214 41.807 42.059 -0.063 0.000 1.119 213 L HN 0.458 nan 8.230 nan 0.000 0.464 214 P HA 0.072 nan 4.420 nan 0.000 0.272 214 P C -0.793 176.582 177.300 0.124 0.000 1.223 214 P CA -0.398 62.769 63.100 0.111 0.000 0.784 214 P CB 0.454 32.253 31.700 0.165 0.000 0.923 215 D N 0.189 120.637 120.400 0.080 0.000 2.382 215 D HA 0.245 4.886 4.640 0.003 0.000 0.240 215 D C 0.460 176.826 176.300 0.110 0.000 1.146 215 D CA 0.257 54.304 54.000 0.079 0.000 0.897 215 D CB 1.063 41.891 40.800 0.046 0.000 1.197 215 D HN 0.324 nan 8.370 nan 0.000 0.432 223 D N -0.834 119.627 120.400 0.101 0.000 2.423 223 D HA 0.177 4.819 4.640 0.003 0.000 0.212 223 D C 1.567 177.938 176.300 0.118 0.000 1.060 223 D CA 0.623 54.677 54.000 0.090 0.000 0.872 223 D CB -0.231 40.615 40.800 0.076 0.000 1.012 223 D HN 0.340 nan 8.370 nan 0.000 0.503 224 F N 2.136 122.097 119.950 0.019 0.000 2.293 224 F HA 0.058 4.587 4.527 0.003 0.000 0.300 224 F C 2.008 177.828 175.800 0.034 0.000 1.086 224 F CA 1.060 59.075 58.000 0.024 0.000 1.375 224 F CB 0.116 39.125 39.000 0.015 0.000 1.045 224 F HN -0.198 nan 8.300 nan 0.000 0.516 225 K N -0.010 120.481 120.400 0.151 0.000 2.209 225 K HA -0.167 4.154 4.320 0.003 0.000 0.204 225 K C 1.751 178.351 176.600 0.001 0.000 1.048 225 K CA 1.648 57.981 56.287 0.076 0.000 0.940 225 K CB -0.209 32.342 32.500 0.084 0.000 0.729 225 K HN 0.372 nan 8.250 nan 0.000 0.451 226 E N 0.591 120.785 120.200 -0.009 0.000 2.285 226 E HA -0.133 4.219 4.350 0.003 0.000 0.194 226 E C 2.058 178.619 176.600 -0.064 0.000 0.997 226 E CA 0.424 56.810 56.400 -0.023 0.000 0.845 226 E CB 0.210 29.908 29.700 -0.003 0.000 0.782 226 E HN 0.280 nan 8.360 nan 0.000 0.491 227 Q N 0.323 120.036 119.800 -0.146 0.000 2.020 227 Q HA -0.132 4.210 4.340 0.003 0.000 0.198 227 Q C 2.186 178.085 176.000 -0.168 0.000 0.974 227 Q CA 1.617 57.299 55.803 -0.202 0.000 0.829 227 Q CB -0.066 28.436 28.738 -0.393 0.000 0.894 227 Q HN 0.166 nan 8.270 nan 0.000 0.433 228 T N -0.151 114.273 114.554 -0.215 0.000 3.155 228 T HA -0.082 4.269 4.350 0.003 0.000 0.264 228 T C 1.533 176.218 174.700 -0.024 0.000 1.160 228 T CA 0.764 62.819 62.100 -0.075 0.000 1.075 228 T CB -0.097 68.761 68.868 -0.018 0.000 0.921 228 T HN 0.236 nan 8.240 nan 0.000 0.533 229 R N -0.822 119.657 120.500 -0.034 0.000 2.064 229 R HA 0.183 4.524 4.340 0.003 0.000 0.221 229 R C 2.040 178.333 176.300 -0.011 0.000 1.136 229 R CA 0.650 56.740 56.100 -0.016 0.000 0.980 229 R CB -0.239 30.053 30.300 -0.013 0.000 0.876 229 R HN 0.310 nan 8.270 nan 0.000 0.437 230 L N 0.687 121.904 121.223 -0.009 0.000 2.072 230 L HA -0.059 4.282 4.340 0.003 0.000 0.205 230 L C 2.129 179.018 176.870 0.032 0.000 1.079 230 L CA 1.032 55.875 54.840 0.006 0.000 0.752 230 L CB -0.566 41.498 42.059 0.008 0.000 0.906 230 L HN 0.197 nan 8.230 nan 0.000 0.436 231 L N -0.414 120.835 121.223 0.044 0.000 2.127 231 L HA -0.241 4.100 4.340 0.003 0.000 0.211 231 L C 2.460 179.379 176.870 0.082 0.000 1.089 231 L CA 1.738 56.650 54.840 0.120 0.000 0.757 231 L CB -0.488 41.624 42.059 0.088 0.000 0.899 231 L HN 0.208 nan 8.230 nan 0.000 0.434 232 K N -1.747 118.659 120.400 0.011 0.000 2.228 232 K HA 0.035 4.356 4.320 0.003 0.000 0.202 232 K C 1.867 178.426 176.600 -0.070 0.000 1.051 232 K CA 0.840 57.107 56.287 -0.033 0.000 0.960 232 K CB 0.030 32.519 32.500 -0.019 0.000 0.743 232 K HN 0.371 nan 8.250 nan 0.000 0.458 233 A N -0.241 122.550 122.820 -0.048 0.000 2.081 233 A HA 0.040 4.361 4.320 0.003 0.000 0.214 233 A C 1.746 179.284 177.584 -0.078 0.000 1.158 233 A CA 0.723 52.727 52.037 -0.055 0.000 0.724 233 A CB 0.076 19.059 19.000 -0.029 0.000 0.826 233 A HN 0.168 nan 8.150 nan 0.000 0.463 234 S N -0.057 115.598 115.700 -0.074 0.000 2.522 234 S HA 0.167 4.638 4.470 0.003 0.000 0.227 234 S C 0.661 175.078 174.600 -0.305 0.000 0.986 234 S CA -0.078 58.075 58.200 -0.078 0.000 0.929 234 S CB -0.345 62.918 63.200 0.106 0.000 0.769 234 S HN 0.509 nan 8.310 nan 0.000 0.529 235 I N 4.289 124.562 120.570 -0.494 0.000 2.598 235 I HA 0.084 4.255 4.170 0.003 0.000 0.284 235 I C -2.145 173.779 176.117 -0.321 0.000 1.140 235 I CA -1.850 59.063 61.300 -0.645 0.000 1.420 235 I CB 0.680 38.366 38.000 -0.523 0.000 1.387 235 I HN -0.004 nan 8.210 nan 0.000 0.553 236 P HA 0.151 nan 4.420 nan 0.000 0.281 236 P C -0.797 176.322 177.300 -0.302 0.000 1.252 236 P CA -0.295 62.606 63.100 -0.332 0.000 0.778 236 P CB 0.402 32.001 31.700 -0.168 0.000 0.895 237 F N 0.978 120.850 119.950 -0.128 0.000 2.578 237 F HA 0.078 4.607 4.527 0.002 0.000 0.376 237 F C 1.401 177.107 175.800 -0.157 0.000 1.085 237 F CA 0.450 58.363 58.000 -0.145 0.000 1.260 237 F CB -0.210 38.666 39.000 -0.207 0.000 1.095 237 F HN 0.220 nan 8.300 nan 0.000 0.573 238 S N 3.203 118.956 115.700 0.087 0.000 2.410 238 S HA 0.677 5.149 4.470 0.003 0.000 0.304 238 S C -0.469 174.152 174.600 0.035 0.000 1.095 238 S CA -0.851 57.363 58.200 0.023 0.000 1.089 238 S CB 0.667 63.883 63.200 0.027 0.000 0.968 238 S HN 0.591 nan 8.310 nan 0.000 0.480 239 V N 0.736 120.645 119.914 -0.009 0.000 2.919 239 V HA 0.927 5.048 4.120 0.003 0.000 0.316 239 V C -0.540 175.590 176.094 0.059 0.000 1.077 239 V CA -0.893 61.425 62.300 0.030 0.000 0.977 239 V CB 1.591 33.405 31.823 -0.015 0.000 1.039 239 V HN 0.637 nan 8.190 nan 0.000 0.441 240 V N 1.702 121.664 119.914 0.080 0.000 2.656 240 V HA 0.889 5.010 4.120 0.003 0.000 0.307 240 V C 0.588 176.678 176.094 -0.007 0.000 1.051 240 V CA 0.234 62.561 62.300 0.045 0.000 0.893 240 V CB 1.645 33.487 31.823 0.033 0.000 0.999 240 V HN 1.368 nan 8.190 nan 0.000 0.426 241 G N 1.797 110.594 108.800 -0.006 0.000 2.448 241 G HA2 0.712 4.673 3.960 0.003 0.000 0.324 241 G HA3 0.712 4.673 3.960 0.003 0.000 0.324 241 G C -0.974 173.867 174.900 -0.098 0.000 1.203 241 G CA -0.546 44.517 45.100 -0.062 0.000 0.954 241 G HN 0.653 nan 8.290 nan 0.000 0.480 242 S N -0.385 115.229 115.700 -0.144 0.000 2.572 242 S HA 0.212 4.683 4.470 0.003 0.000 0.274 242 S C 0.014 174.546 174.600 -0.112 0.000 1.150 242 S CA -0.740 57.381 58.200 -0.131 0.000 0.944 242 S CB 1.822 64.925 63.200 -0.162 0.000 1.071 242 S HN 0.669 nan 8.310 nan 0.000 0.479 243 N N 1.994 120.643 118.700 -0.086 0.000 2.295 243 N HA 0.185 4.926 4.740 0.003 0.000 0.221 243 N C -0.458 175.012 175.510 -0.067 0.000 1.129 243 N CA 0.265 53.277 53.050 -0.063 0.000 0.836 243 N CB 0.159 38.617 38.487 -0.047 0.000 1.040 243 N HN 0.577 nan 8.380 nan 0.000 0.494 244 Q N -0.150 119.596 119.800 -0.090 0.000 2.386 244 Q HA 0.421 4.763 4.340 0.003 0.000 0.274 244 Q C -1.741 174.192 176.000 -0.111 0.000 1.011 244 Q CA -0.820 54.927 55.803 -0.093 0.000 0.867 244 Q CB 2.242 30.922 28.738 -0.098 0.000 1.409 244 Q HN 0.257 nan 8.270 nan 0.000 0.395 245 L N -0.220 120.943 121.223 -0.100 0.000 2.386 245 L HA 0.871 5.213 4.340 0.003 0.000 0.271 245 L C -1.031 175.780 176.870 -0.099 0.000 0.993 245 L CA -1.159 53.618 54.840 -0.105 0.000 0.819 245 L CB 1.271 43.277 42.059 -0.089 0.000 1.294 245 L HN 0.498 nan 8.230 nan 0.000 0.414 246 I N -0.390 120.116 120.570 -0.106 0.000 2.468 246 I HA 0.628 4.800 4.170 0.003 0.000 0.285 246 I C -0.277 175.790 176.117 -0.084 0.000 1.039 246 I CA -0.450 60.793 61.300 -0.095 0.000 1.074 246 I CB 1.504 39.439 38.000 -0.108 0.000 1.228 246 I HN 0.672 nan 8.210 nan 0.000 0.436 254 R N 1.798 122.215 120.500 -0.138 0.000 2.349 254 R HA 0.866 5.208 4.340 0.003 0.000 0.299 254 R C 0.213 176.392 176.300 -0.202 0.000 1.027 254 R CA -0.110 55.892 56.100 -0.163 0.000 0.958 254 R CB 1.647 31.848 30.300 -0.165 0.000 1.047 254 R HN 2.194 nan 8.270 nan 0.000 0.468 255 G N 2.914 111.591 108.800 -0.205 0.000 3.100 255 G HA2 0.076 4.037 3.960 0.003 0.000 0.233 255 G HA3 0.076 4.037 3.960 0.003 0.000 0.233 255 G C -0.974 173.794 174.900 -0.219 0.000 3.794 255 G CA -0.843 44.142 45.100 -0.191 0.000 0.453 255 G HN 0.497 nan 8.290 nan 0.000 0.329 256 R N 1.931 122.274 120.500 -0.262 0.000 2.575 256 R HA 0.267 4.608 4.340 0.003 0.000 0.292 256 R C -0.940 175.052 176.300 -0.514 0.000 1.246 256 R CA -0.855 55.008 56.100 -0.396 0.000 0.973 256 R CB 1.907 31.973 30.300 -0.389 0.000 1.187 256 R HN 0.328 nan 8.270 nan 0.000 0.478 257 L N 5.291 126.206 121.223 -0.513 0.000 2.270 257 L HA 0.402 4.744 4.340 0.003 0.000 0.286 257 L C -1.352 175.184 176.870 -0.557 0.000 1.059 257 L CA -0.205 54.377 54.840 -0.430 0.000 0.839 257 L CB 0.068 41.966 42.059 -0.268 0.000 1.221 257 L HN 0.526 nan 8.230 nan 0.000 0.431 258 Y N 5.736 125.764 120.300 -0.453 0.000 2.419 258 Y HA 0.424 4.975 4.550 0.002 0.000 0.328 258 Y C -1.260 174.189 175.900 -0.752 0.000 1.162 258 Y CA -2.301 55.293 58.100 -0.843 0.000 1.174 258 Y CB 0.428 37.938 38.460 -1.583 0.000 1.228 258 Y HN 0.447 nan 8.280 nan 0.000 0.473 259 P HA -0.168 nan 4.420 nan 0.000 0.221 259 P C 0.429 177.713 177.300 -0.028 0.000 1.145 259 P CA 1.652 64.652 63.100 -0.166 0.000 0.795 259 P CB -0.099 31.612 31.700 0.019 0.000 0.775 260 W N -0.751 120.610 121.300 0.103 0.000 3.220 260 W HA 0.634 5.294 4.660 0.000 0.000 0.328 260 W C 0.328 176.901 176.519 0.091 0.000 1.205 260 W CA 0.166 57.553 57.345 0.070 0.000 1.773 260 W CB -0.032 29.447 29.460 0.033 0.000 1.086 260 W HN 0.035 nan 8.180 nan 0.000 0.622 261 G N -0.076 108.671 108.800 -0.088 0.000 2.337 261 G HA2 0.318 4.280 3.960 0.003 0.000 0.298 261 G HA3 0.318 4.280 3.960 0.003 0.000 0.298 261 G C -1.818 173.057 174.900 -0.042 0.000 1.335 261 G CA -0.429 44.687 45.100 0.026 0.000 0.875 261 G HN 0.583 nan 8.290 nan 0.000 0.579 262 V N -0.171 119.751 119.914 0.012 0.000 2.487 262 V HA 0.772 4.893 4.120 0.003 0.000 0.298 262 V C -0.528 175.537 176.094 -0.048 0.000 1.028 262 V CA -0.729 61.530 62.300 -0.069 0.000 0.860 262 V CB 1.451 33.206 31.823 -0.114 0.000 0.991 262 V HN 1.031 nan 8.190 nan 0.000 0.427 263 V N 6.536 126.398 119.914 -0.086 0.000 2.406 263 V HA 0.444 4.565 4.120 0.003 0.000 0.272 263 V C 0.191 176.115 176.094 -0.284 0.000 1.043 263 V CA -0.315 61.924 62.300 -0.100 0.000 0.915 263 V CB 1.263 33.126 31.823 0.066 0.000 0.988 263 V HN 0.990 nan 8.190 nan 0.000 0.466 264 E N 3.486 123.362 120.200 -0.540 0.000 2.134 264 E HA 0.263 4.615 4.350 0.003 0.000 0.278 264 E C 0.605 177.052 176.600 -0.256 0.000 0.959 264 E CA -0.528 55.634 56.400 -0.397 0.000 0.783 264 E CB 2.015 31.449 29.700 -0.442 0.000 1.095 264 E HN 0.426 nan 8.360 nan 0.000 0.399 265 V N 3.241 123.008 119.914 -0.245 0.000 2.282 265 V HA -0.288 3.834 4.120 0.003 0.000 0.249 265 V C 1.235 177.192 176.094 -0.228 0.000 1.057 265 V CA 1.861 63.975 62.300 -0.308 0.000 1.032 265 V CB -0.311 31.198 31.823 -0.523 0.000 0.645 265 V HN 0.707 nan 8.190 nan 0.000 0.447 266 E N 0.012 120.112 120.200 -0.166 0.000 2.370 266 E HA 0.086 4.438 4.350 0.003 0.000 0.194 266 E C 0.273 176.890 176.600 0.029 0.000 1.057 266 E CA -0.275 56.113 56.400 -0.021 0.000 1.011 266 E CB -0.002 29.688 29.700 -0.015 0.000 1.132 266 E HN 0.386 nan 8.360 nan 0.000 0.450 267 N N 1.632 120.352 118.700 0.032 0.000 2.501 267 N HA 0.095 4.837 4.740 0.003 0.000 0.245 267 N C -1.835 173.768 175.510 0.156 0.000 0.974 267 N CA -2.228 50.891 53.050 0.115 0.000 0.941 267 N CB 1.254 39.855 38.487 0.191 0.000 1.122 267 N HN -0.112 nan 8.380 nan 0.000 0.507 268 P HA -0.138 nan 4.420 nan 0.000 0.220 268 P C 0.318 177.668 177.300 0.083 0.000 1.144 268 P CA 1.330 64.484 63.100 0.089 0.000 0.800 268 P CB 0.542 32.279 31.700 0.062 0.000 0.772 269 E N -2.159 118.092 120.200 0.085 0.000 2.447 269 E HA -0.059 4.293 4.350 0.003 0.000 0.195 269 E C 1.882 178.450 176.600 -0.053 0.000 1.028 269 E CA 0.098 56.505 56.400 0.012 0.000 0.876 269 E CB -0.109 29.578 29.700 -0.022 0.000 0.885 269 E HN 0.487 nan 8.360 nan 0.000 0.500 270 H N 0.304 119.398 119.070 0.040 0.000 2.370 270 H HA 0.077 4.635 4.556 0.002 0.000 0.304 270 H C 0.787 176.146 175.328 0.051 0.000 1.055 270 H CA 1.245 57.320 56.048 0.046 0.000 1.373 270 H CB 0.473 30.258 29.762 0.037 0.000 1.423 270 H HN 0.211 nan 8.280 nan 0.000 0.533 271 N N -0.941 117.864 118.700 0.176 0.000 3.277 271 N HA -0.003 4.738 4.740 0.003 0.000 0.278 271 N C -1.287 174.289 175.510 0.110 0.000 1.544 271 N CA -0.582 52.543 53.050 0.125 0.000 0.869 271 N CB 0.931 39.490 38.487 0.120 0.000 1.584 271 N HN -0.315 nan 8.380 nan 0.000 0.564 272 D N -0.579 119.877 120.400 0.094 0.000 2.427 272 D HA 0.147 4.789 4.640 0.003 0.000 0.224 272 D C 0.395 176.656 176.300 -0.066 0.000 1.157 272 D CA -0.187 53.841 54.000 0.047 0.000 0.828 272 D CB -0.409 40.474 40.800 0.139 0.000 0.974 272 D HN 0.428 nan 8.370 nan 0.000 0.498 273 F N 1.222 121.094 119.950 -0.131 0.000 2.091 273 F HA -0.220 4.309 4.527 0.003 0.000 0.299 273 F C 1.739 177.418 175.800 -0.202 0.000 1.103 273 F CA 1.526 59.423 58.000 -0.171 0.000 1.228 273 F CB -0.011 38.931 39.000 -0.097 0.000 0.984 273 F HN -0.057 nan 8.300 nan 0.000 0.477 274 L N -0.006 121.207 121.223 -0.017 0.000 2.056 274 L HA -0.194 4.148 4.340 0.003 0.000 0.207 274 L C 2.465 179.195 176.870 -0.235 0.000 1.078 274 L CA 1.373 56.152 54.840 -0.102 0.000 0.749 274 L CB -0.669 41.416 42.059 0.043 0.000 0.901 274 L HN 0.055 nan 8.230 nan 0.000 0.433 275 K N -0.041 120.209 120.400 -0.249 0.000 2.063 275 K HA -0.229 4.092 4.320 0.003 0.000 0.208 275 K C 2.057 178.186 176.600 -0.784 0.000 1.048 275 K CA 1.397 57.478 56.287 -0.343 0.000 0.928 275 K CB -0.345 32.054 32.500 -0.169 0.000 0.713 275 K HN 0.115 nan 8.250 nan 0.000 0.442 276 L N 1.344 121.884 121.223 -1.138 0.000 2.017 276 L HA -0.172 4.170 4.340 0.003 0.000 0.208 276 L C 2.441 178.923 176.870 -0.646 0.000 1.073 276 L CA 1.665 55.729 54.840 -1.292 0.000 0.745 276 L CB -0.300 41.117 42.059 -1.069 0.000 0.894 276 L HN 0.013 nan 8.230 nan 0.000 0.432 277 R N -0.956 119.198 120.500 -0.577 0.000 2.073 277 R HA -0.127 4.214 4.340 0.003 0.000 0.229 277 R C 2.266 178.477 176.300 -0.148 0.000 1.120 277 R CA 1.726 57.611 56.100 -0.358 0.000 0.967 277 R CB -0.441 29.577 30.300 -0.470 0.000 0.862 277 R HN 0.665 nan 8.270 nan 0.000 0.436 278 T N -0.793 113.671 114.554 -0.151 0.000 2.867 278 T HA -0.168 4.184 4.350 0.003 0.000 0.268 278 T C 1.920 176.639 174.700 0.032 0.000 1.057 278 T CA 1.099 63.176 62.100 -0.038 0.000 1.136 278 T CB -0.230 68.621 68.868 -0.028 0.000 0.874 278 T HN 0.126 nan 8.240 nan 0.000 0.466 279 M N 0.821 120.410 119.600 -0.018 0.000 2.080 279 M HA -0.022 4.459 4.480 0.003 0.000 0.260 279 M C 2.171 178.576 176.300 0.175 0.000 1.068 279 M CA 1.561 56.917 55.300 0.094 0.000 1.109 279 M CB -0.975 31.644 32.600 0.032 0.000 1.342 279 M HN 0.402 nan 8.290 nan 0.000 0.405 280 L N 1.265 122.554 121.223 0.111 0.000 1.976 280 L HA -0.210 4.131 4.340 0.003 0.000 0.209 280 L C 2.323 179.232 176.870 0.065 0.000 1.071 280 L CA 1.714 56.643 54.840 0.149 0.000 0.746 280 L CB -0.967 41.225 42.059 0.221 0.000 0.890 280 L HN 0.285 nan 8.230 nan 0.000 0.432 281 I N -0.089 120.515 120.570 0.057 0.000 2.118 281 I HA -0.310 3.862 4.170 0.003 0.000 0.241 281 I C 2.457 178.563 176.117 -0.018 0.000 1.070 281 I CA 2.211 63.505 61.300 -0.010 0.000 1.327 281 I CB -2.128 35.877 38.000 0.009 0.000 1.034 281 I HN 0.528 nan 8.210 nan 0.000 0.405 282 T N -2.607 111.990 114.554 0.071 0.000 3.113 282 T HA -0.080 4.272 4.350 0.003 0.000 0.263 282 T C 1.297 175.972 174.700 -0.041 0.000 1.143 282 T CA 0.889 63.018 62.100 0.049 0.000 1.090 282 T CB -0.439 68.507 68.868 0.128 0.000 0.922 282 T HN 0.448 nan 8.240 nan 0.000 0.521 283 H N -0.587 118.518 119.070 0.059 0.000 2.785 283 H HA 0.398 4.955 4.556 0.003 0.000 0.268 283 H C 1.444 176.801 175.328 0.049 0.000 1.153 283 H CA -0.284 55.831 56.048 0.112 0.000 1.111 283 H CB 0.239 30.128 29.762 0.212 0.000 1.633 283 H HN 0.343 nan 8.280 nan 0.000 0.576 284 M N 0.443 120.033 119.600 -0.016 0.000 2.144 284 M HA -0.249 4.232 4.480 0.003 0.000 0.260 284 M C 2.361 178.755 176.300 0.157 0.000 1.067 284 M CA 1.844 57.023 55.300 -0.203 0.000 1.095 284 M CB -0.167 32.167 32.600 -0.442 0.000 1.365 284 M HN 0.293 nan 8.290 nan 0.000 0.406 285 Q N 0.201 120.089 119.800 0.147 0.000 2.083 285 Q HA -0.221 4.121 4.340 0.003 0.000 0.198 285 Q C 1.547 177.660 176.000 0.188 0.000 0.969 285 Q CA 1.898 57.818 55.803 0.196 0.000 0.838 285 Q CB 0.047 28.843 28.738 0.097 0.000 0.900 285 Q HN 0.425 nan 8.270 nan 0.000 0.436 286 D N -0.126 120.398 120.400 0.206 0.000 2.117 286 D HA -0.139 4.502 4.640 0.003 0.000 0.198 286 D C 1.906 178.386 176.300 0.301 0.000 0.982 286 D CA 0.927 55.088 54.000 0.269 0.000 0.828 286 D CB -0.103 40.918 40.800 0.368 0.000 0.967 286 D HN 0.274 nan 8.370 nan 0.000 0.464 287 L N 0.054 121.437 121.223 0.266 0.000 2.079 287 L HA -0.190 4.152 4.340 0.003 0.000 0.210 287 L C 2.650 179.636 176.870 0.194 0.000 1.081 287 L CA 1.233 56.169 54.840 0.160 0.000 0.752 287 L CB -0.367 41.774 42.059 0.137 0.000 0.896 287 L HN 0.194 nan 8.230 nan 0.000 0.433 288 Q N -0.312 119.585 119.800 0.161 0.000 2.083 288 Q HA -0.201 4.140 4.340 0.003 0.000 0.198 288 Q C 2.099 178.107 176.000 0.013 0.000 0.969 288 Q CA 1.380 57.133 55.803 -0.083 0.000 0.838 288 Q CB 0.146 28.794 28.738 -0.150 0.000 0.900 288 Q HN 0.507 nan 8.270 nan 0.000 0.436 289 E N -0.680 119.576 120.200 0.094 0.000 2.072 289 E HA -0.153 4.199 4.350 0.003 0.000 0.191 289 E C 2.006 178.691 176.600 0.141 0.000 0.985 289 E CA 1.273 57.736 56.400 0.106 0.000 0.801 289 E CB 0.156 29.927 29.700 0.118 0.000 0.750 289 E HN 0.162 nan 8.360 nan 0.000 0.452 290 V N 1.529 121.562 119.914 0.198 0.000 2.343 290 V HA -0.267 3.855 4.120 0.003 0.000 0.247 290 V C 2.695 178.955 176.094 0.275 0.000 1.051 290 V CA 2.204 64.644 62.300 0.233 0.000 1.036 290 V CB -1.033 30.990 31.823 0.333 0.000 0.654 290 V HN 0.511 nan 8.190 nan 0.000 0.451 291 T N -1.526 113.219 114.554 0.317 0.000 2.867 291 T HA -0.264 4.088 4.350 0.003 0.000 0.268 291 T C 1.794 176.674 174.700 0.300 0.000 1.057 291 T CA 1.598 63.942 62.100 0.406 0.000 1.136 291 T CB -0.278 68.784 68.868 0.324 0.000 0.874 291 T HN 0.427 nan 8.240 nan 0.000 0.466 292 Q N 1.706 121.612 119.800 0.177 0.000 2.020 292 Q HA -0.127 4.214 4.340 0.003 0.000 0.202 292 Q C 1.740 177.842 176.000 0.171 0.000 0.982 292 Q CA 2.135 58.014 55.803 0.127 0.000 0.838 292 Q CB -0.510 28.257 28.738 0.049 0.000 0.899 292 Q HN 0.511 nan 8.270 nan 0.000 0.423 293 D N -0.685 119.789 120.400 0.123 0.000 2.149 293 D HA -0.054 4.588 4.640 0.003 0.000 0.206 293 D C 1.723 178.037 176.300 0.024 0.000 0.967 293 D CA 0.847 54.894 54.000 0.078 0.000 0.848 293 D CB -0.129 40.712 40.800 0.068 0.000 0.998 293 D HN 0.276 nan 8.370 nan 0.000 0.474 294 L N 0.033 121.250 121.223 -0.009 0.000 2.145 294 L HA 0.024 4.365 4.340 0.003 0.000 0.201 294 L C 2.013 178.754 176.870 -0.216 0.000 1.075 294 L CA 1.588 56.337 54.840 -0.152 0.000 0.773 294 L CB -0.320 41.568 42.059 -0.286 0.000 0.936 294 L HN 0.061 nan 8.230 nan 0.000 0.451 295 H N -2.401 116.710 119.070 0.069 0.000 2.399 295 H HA -0.063 4.495 4.556 0.003 0.000 0.300 295 H C 1.857 177.057 175.328 -0.213 0.000 1.048 295 H CA 1.610 57.693 56.048 0.058 0.000 1.370 295 H CB -0.167 29.754 29.762 0.265 0.000 1.428 295 H HN 0.337 nan 8.280 nan 0.000 0.534 296 Y N 2.152 122.321 120.300 -0.218 0.000 2.220 296 Y HA -0.142 4.410 4.550 0.003 0.000 0.291 296 Y C 2.455 178.219 175.900 -0.227 0.000 1.129 296 Y CA 1.508 59.305 58.100 -0.505 0.000 1.161 296 Y CB -0.008 38.315 38.460 -0.227 0.000 0.997 296 Y HN 0.018 nan 8.280 nan 0.000 0.522 297 E N 0.211 120.288 120.200 -0.204 0.000 2.153 297 E HA -0.175 4.177 4.350 0.003 0.000 0.194 297 E C 1.872 178.345 176.600 -0.212 0.000 0.988 297 E CA 1.380 57.649 56.400 -0.218 0.000 0.811 297 E CB -0.236 29.418 29.700 -0.077 0.000 0.746 297 E HN 0.417 nan 8.360 nan 0.000 0.466 298 N N -0.494 118.104 118.700 -0.170 0.000 2.244 298 N HA -0.152 4.590 4.740 0.003 0.000 0.183 298 N C 1.551 176.971 175.510 -0.150 0.000 1.016 298 N CA 0.863 53.832 53.050 -0.134 0.000 0.866 298 N CB -0.326 38.109 38.487 -0.087 0.000 0.980 298 N HN 0.229 nan 8.380 nan 0.000 0.430 299 F N 2.136 121.854 119.950 -0.386 0.000 2.098 299 F HA -0.031 4.497 4.527 0.003 0.000 0.294 299 F C 2.635 178.224 175.800 -0.352 0.000 1.107 299 F CA 1.140 58.909 58.000 -0.384 0.000 1.234 299 F CB -0.218 38.381 39.000 -0.668 0.000 1.002 299 F HN -0.144 nan 8.300 nan 0.000 0.472 300 R N -0.050 120.201 120.500 -0.415 0.000 2.082 300 R HA -0.202 4.140 4.340 0.003 0.000 0.234 300 R C 2.545 178.644 176.300 -0.335 0.000 1.136 300 R CA 1.986 57.827 56.100 -0.432 0.000 0.935 300 R CB -1.079 28.890 30.300 -0.552 0.000 0.842 300 R HN 0.378 nan 8.270 nan 0.000 0.430 301 S N -0.302 115.241 115.700 -0.263 0.000 2.399 301 S HA -0.175 4.296 4.470 0.003 0.000 0.231 301 S C 1.755 176.248 174.600 -0.178 0.000 1.022 301 S CA 1.740 59.833 58.200 -0.179 0.000 0.983 301 S CB -0.129 62.989 63.200 -0.135 0.000 0.803 301 S HN 0.508 nan 8.310 nan 0.000 0.480 302 E N 0.382 120.448 120.200 -0.223 0.000 2.122 302 E HA -0.047 4.305 4.350 0.003 0.000 0.190 302 E C 2.195 178.670 176.600 -0.207 0.000 0.977 302 E CA 0.792 57.080 56.400 -0.188 0.000 0.820 302 E CB -0.004 29.597 29.700 -0.165 0.000 0.770 302 E HN 0.703 nan 8.360 nan 0.000 0.462 303 R N 0.221 120.534 120.500 -0.312 0.000 2.062 303 R HA -0.037 4.304 4.340 0.003 0.000 0.226 303 R C 2.125 178.320 176.300 -0.175 0.000 1.125 303 R CA 1.221 57.157 56.100 -0.273 0.000 0.966 303 R CB -0.754 29.299 30.300 -0.413 0.000 0.861 303 R HN 0.099 nan 8.270 nan 0.000 0.433 304 L N 0.616 121.737 121.223 -0.170 0.000 1.955 304 L HA -0.061 4.281 4.340 0.003 0.000 0.213 304 L C 1.357 178.176 176.870 -0.084 0.000 1.072 304 L CA 1.468 56.245 54.840 -0.105 0.000 0.755 304 L CB -0.610 41.394 42.059 -0.092 0.000 0.888 304 L HN 0.175 nan 8.230 nan 0.000 0.432 305 K N 0.000 120.346 120.400 -0.089 0.000 2.780 305 K HA 0.000 4.322 4.320 0.003 0.000 0.191 305 K CA 0.000 56.246 56.287 -0.069 0.000 0.838 305 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 305 K HN 0.000 nan 8.250 nan 0.000 0.543