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 3g85_1_A DATA FIRST_RESID 65 DATA SEQUENCE KPTIALYWSS DISVNIISRF LRGLQSKLAK QNYNYNVVIC PYKTDCLHLE DATA SEQUENCE KGISKENSFD AAIIANISNY DLEYLNKASL TLPIILFNRL SNKYSSVNVD DATA SEQUENCE NYKXGEKASL LFAKKRYKSA AAILTESLND AXDNRNKGFI ETCHKNGIKI DATA SEQUENCE SENHIIAAEN SIHGGVDAAK KLXKLKNTPK ALFCNSDSIA LGVISVLNKR DATA SEQUENCE QISIPDDIEI VAIGXNDREY TEFSTPPVTI VDIPIEEXAG TCISLVEKLI DATA SEQUENCE NRDIENPTSI LFDGPLILRN 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 65 K HA 0.000 nan 4.320 nan 0.000 0.191 65 K C 0.000 176.620 176.600 0.033 0.000 0.988 65 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 65 K CB 0.000 32.505 32.500 0.008 0.000 1.064 66 P HA 0.205 nan 4.420 nan 0.000 0.274 66 P C -0.998 176.471 177.300 0.282 0.000 1.231 66 P CA -0.330 62.866 63.100 0.160 0.000 0.790 66 P CB 0.675 32.504 31.700 0.214 0.000 0.951 67 T N 2.029 116.760 114.554 0.295 0.000 2.807 67 T HA 0.549 4.898 4.350 -0.002 0.000 0.279 67 T C 0.154 174.988 174.700 0.223 0.000 0.993 67 T CA -0.340 61.930 62.100 0.283 0.000 0.970 67 T CB 0.442 69.519 68.868 0.349 0.000 0.950 67 T HN 0.190 nan 8.240 nan 0.000 0.441 68 I N 2.598 123.212 120.570 0.074 0.000 2.354 68 I HA 0.588 4.757 4.170 -0.002 0.000 0.292 68 I C 0.363 176.312 176.117 -0.280 0.000 0.989 68 I CA -0.918 60.339 61.300 -0.072 0.000 1.188 68 I CB 1.360 39.292 38.000 -0.113 0.000 1.342 68 I HN 0.640 nan 8.210 nan 0.000 0.457 69 A N 6.795 129.333 122.820 -0.471 0.000 2.292 69 A HA 0.640 4.959 4.320 -0.002 0.000 0.319 69 A C -0.827 176.519 177.584 -0.396 0.000 1.206 69 A CA -0.480 51.098 52.037 -0.765 0.000 0.835 69 A CB 0.952 19.067 19.000 -1.475 0.000 1.164 69 A HN 0.629 nan 8.150 nan 0.000 0.505 70 L N 3.430 124.442 121.223 -0.352 0.000 2.259 70 L HA 0.473 4.812 4.340 -0.002 0.000 0.288 70 L C -1.308 175.446 176.870 -0.194 0.000 1.051 70 L CA -0.205 54.543 54.840 -0.154 0.000 0.824 70 L CB -0.190 41.817 42.059 -0.088 0.000 1.206 70 L HN 0.585 nan 8.230 nan 0.000 0.429 71 Y N 4.706 125.035 120.300 0.047 0.000 2.393 71 Y HA 0.167 4.716 4.550 -0.002 0.000 0.338 71 Y C -0.189 175.904 175.900 0.322 0.000 1.029 71 Y CA 0.302 58.516 58.100 0.191 0.000 1.239 71 Y CB 0.697 39.192 38.460 0.058 0.000 1.170 71 Y HN 0.595 nan 8.280 nan 0.000 0.515 72 W N 5.612 127.039 121.300 0.211 0.000 2.363 72 W HA 0.322 4.981 4.660 -0.002 0.000 0.314 72 W C -0.483 175.820 176.519 -0.360 0.000 0.994 72 W CA -0.894 56.383 57.345 -0.114 0.000 1.449 72 W CB 1.645 30.983 29.460 -0.203 0.000 1.248 72 W HN 0.454 nan 8.180 nan 0.000 0.409 73 S N 2.321 117.505 115.700 -0.860 0.000 2.560 73 S HA -0.056 4.413 4.470 -0.002 0.000 0.284 73 S C 1.587 175.780 174.600 -0.678 0.000 1.327 73 S CA 0.845 58.393 58.200 -1.088 0.000 1.055 73 S CB 1.131 63.899 63.200 -0.719 0.000 0.868 73 S HN 0.555 nan 8.310 nan 0.000 0.506 74 S N 2.675 118.090 115.700 -0.475 0.000 2.474 74 S HA -0.135 4.334 4.470 -0.002 0.000 0.235 74 S C 1.201 175.683 174.600 -0.197 0.000 0.997 74 S CA 1.081 59.145 58.200 -0.227 0.000 0.949 74 S CB -0.430 62.681 63.200 -0.148 0.000 0.766 74 S HN 0.898 nan 8.310 nan 0.000 0.517 75 D N 1.490 121.741 120.400 -0.247 0.000 2.317 75 D HA 0.021 4.660 4.640 -0.002 0.000 0.211 75 D C 0.611 176.798 176.300 -0.188 0.000 0.966 75 D CA -0.011 53.884 54.000 -0.176 0.000 0.876 75 D CB -0.662 40.051 40.800 -0.145 0.000 0.927 75 D HN 0.502 nan 8.370 nan 0.000 0.519 76 I N 1.125 121.508 120.570 -0.310 0.000 2.588 76 I HA -0.040 4.129 4.170 -0.002 0.000 0.283 76 I C 0.896 176.969 176.117 -0.073 0.000 1.119 76 I CA -0.475 60.638 61.300 -0.311 0.000 1.419 76 I CB 0.931 38.459 38.000 -0.787 0.000 1.394 76 I HN -0.117 nan 8.210 nan 0.000 0.562 77 S N 4.958 120.652 115.700 -0.009 0.000 2.596 77 S HA 0.001 4.470 4.470 -0.002 0.000 0.298 77 S C 1.351 176.063 174.600 0.186 0.000 1.255 77 S CA -0.474 57.764 58.200 0.063 0.000 1.083 77 S CB 0.539 63.765 63.200 0.044 0.000 0.837 77 S HN 0.522 nan 8.310 nan 0.000 0.499 78 V N 3.730 123.741 119.914 0.162 0.000 2.594 78 V HA -0.139 3.980 4.120 -0.002 0.000 0.253 78 V C 1.720 177.875 176.094 0.102 0.000 1.069 78 V CA 2.117 64.530 62.300 0.188 0.000 1.082 78 V CB -1.214 30.656 31.823 0.078 0.000 0.680 78 V HN 0.825 nan 8.190 nan 0.000 0.469 79 N N 1.002 119.748 118.700 0.078 0.000 2.364 79 N HA 0.055 4.794 4.740 -0.002 0.000 0.183 79 N C 1.584 177.148 175.510 0.089 0.000 1.022 79 N CA 1.644 54.721 53.050 0.045 0.000 0.883 79 N CB -0.540 37.953 38.487 0.010 0.000 0.965 79 N HN 0.560 nan 8.380 nan 0.000 0.438 80 I N 0.350 121.032 120.570 0.186 0.000 2.614 80 I HA -0.167 4.002 4.170 -0.002 0.000 0.258 80 I C 1.896 178.172 176.117 0.265 0.000 1.189 80 I CA 0.485 61.952 61.300 0.278 0.000 1.462 80 I CB -0.139 38.095 38.000 0.389 0.000 1.092 80 I HN 0.256 nan 8.210 nan 0.000 0.442 81 I N 1.160 121.712 120.570 -0.030 0.000 2.454 81 I HA -0.256 3.913 4.170 -0.002 0.000 0.254 81 I C 2.659 178.664 176.117 -0.187 0.000 1.156 81 I CA 1.827 62.800 61.300 -0.544 0.000 1.433 81 I CB -0.340 36.968 38.000 -1.153 0.000 1.082 81 I HN 0.345 nan 8.210 nan 0.000 0.432 82 S N 0.886 116.548 115.700 -0.064 0.000 2.382 82 S HA -0.200 4.269 4.470 -0.002 0.000 0.228 82 S C 2.056 176.670 174.600 0.023 0.000 1.027 82 S CA 0.808 58.996 58.200 -0.019 0.000 0.991 82 S CB -0.502 62.709 63.200 0.018 0.000 0.823 82 S HN 0.486 nan 8.310 nan 0.000 0.469 83 R N -0.275 120.265 120.500 0.067 0.000 2.090 83 R HA 0.125 4.464 4.340 -0.002 0.000 0.228 83 R C 2.023 178.308 176.300 -0.024 0.000 1.110 83 R CA 1.376 57.487 56.100 0.019 0.000 0.973 83 R CB -0.521 29.783 30.300 0.006 0.000 0.869 83 R HN 0.441 nan 8.270 nan 0.000 0.440 84 F N 0.795 120.694 119.950 -0.085 0.000 2.102 84 F HA -0.213 4.312 4.527 -0.002 0.000 0.298 84 F C 2.291 178.028 175.800 -0.104 0.000 1.105 84 F CA 1.062 58.998 58.000 -0.105 0.000 1.239 84 F CB -0.404 38.504 39.000 -0.153 0.000 0.991 84 F HN -0.033 nan 8.300 nan 0.000 0.474 85 L N 0.511 121.779 121.223 0.074 0.000 2.012 85 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 85 L C 2.496 179.370 176.870 0.006 0.000 1.073 85 L CA 1.749 56.590 54.840 0.001 0.000 0.748 85 L CB -0.762 41.263 42.059 -0.057 0.000 0.891 85 L HN 0.038 nan 8.230 nan 0.000 0.431 86 R N -0.832 119.669 120.500 0.001 0.000 2.083 86 R HA -0.153 4.185 4.340 -0.002 0.000 0.237 86 R C 2.156 178.450 176.300 -0.009 0.000 1.137 86 R CA 1.544 57.643 56.100 -0.002 0.000 0.951 86 R CB -0.820 29.477 30.300 -0.004 0.000 0.851 86 R HN 0.558 nan 8.270 nan 0.000 0.434 87 G N 0.812 109.595 108.800 -0.028 0.000 2.418 87 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 87 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 87 G C 1.478 176.368 174.900 -0.016 0.000 1.158 87 G CA 0.620 45.696 45.100 -0.040 0.000 0.771 87 G HN 0.228 nan 8.290 nan 0.000 0.545 88 L N -0.300 120.926 121.223 0.003 0.000 2.027 88 L HA -0.095 4.244 4.340 -0.002 0.000 0.206 88 L C 3.148 180.022 176.870 0.006 0.000 1.074 88 L CA 1.216 56.064 54.840 0.014 0.000 0.745 88 L CB -0.623 41.457 42.059 0.034 0.000 0.898 88 L HN 0.233 nan 8.230 nan 0.000 0.433 89 Q N -0.600 119.211 119.800 0.019 0.000 2.112 89 Q HA -0.264 4.075 4.340 -0.002 0.000 0.206 89 Q C 2.471 178.464 176.000 -0.011 0.000 0.987 89 Q CA 2.132 57.957 55.803 0.038 0.000 0.858 89 Q CB -0.279 28.492 28.738 0.055 0.000 0.905 89 Q HN 0.449 nan 8.270 nan 0.000 0.420 90 S N 0.302 115.993 115.700 -0.016 0.000 2.371 90 S HA -0.171 4.298 4.470 -0.002 0.000 0.224 90 S C 1.877 176.442 174.600 -0.058 0.000 1.029 90 S CA 1.385 59.568 58.200 -0.028 0.000 0.978 90 S CB -0.020 63.172 63.200 -0.013 0.000 0.833 90 S HN 0.143 nan 8.310 nan 0.000 0.466 91 K N 1.262 121.632 120.400 -0.049 0.000 2.026 91 K HA 0.112 4.431 4.320 -0.002 0.000 0.208 91 K C 2.041 178.578 176.600 -0.104 0.000 1.048 91 K CA 1.588 57.846 56.287 -0.049 0.000 0.929 91 K CB -0.787 31.702 32.500 -0.018 0.000 0.713 91 K HN 0.471 nan 8.250 nan 0.000 0.439 92 L N 0.003 121.134 121.223 -0.153 0.000 2.093 92 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 92 L C 2.433 178.886 176.870 -0.696 0.000 1.085 92 L CA 1.187 55.847 54.840 -0.300 0.000 0.755 92 L CB -0.628 41.300 42.059 -0.218 0.000 0.904 92 L HN 0.282 nan 8.230 nan 0.000 0.435 93 A N -0.067 122.335 122.820 -0.697 0.000 1.978 93 A HA -0.219 4.100 4.320 -0.002 0.000 0.220 93 A C 2.274 179.689 177.584 -0.282 0.000 1.170 93 A CA 1.587 53.251 52.037 -0.622 0.000 0.636 93 A CB -0.318 18.574 19.000 -0.179 0.000 0.810 93 A HN 0.314 nan 8.150 nan 0.000 0.448 94 K N -0.816 119.474 120.400 -0.183 0.000 2.432 94 K HA 0.007 4.326 4.320 -0.002 0.000 0.196 94 K C 1.031 177.586 176.600 -0.074 0.000 1.038 94 K CA 0.805 57.040 56.287 -0.087 0.000 0.986 94 K CB 0.074 32.544 32.500 -0.050 0.000 0.782 94 K HN 0.571 nan 8.250 nan 0.000 0.485 95 Q N 0.033 119.764 119.800 -0.115 0.000 2.172 95 Q HA 0.092 4.431 4.340 -0.002 0.000 0.217 95 Q C -0.649 175.321 176.000 -0.050 0.000 0.832 95 Q CA -0.193 55.579 55.803 -0.053 0.000 1.010 95 Q CB 0.466 29.198 28.738 -0.010 0.000 1.133 95 Q HN 0.285 nan 8.270 nan 0.000 0.489 96 N N 0.855 119.509 118.700 -0.077 0.000 2.727 96 N HA -0.250 4.489 4.740 -0.002 0.000 0.249 96 N C -1.221 174.377 175.510 0.146 0.000 1.048 96 N CA 0.001 53.082 53.050 0.052 0.000 0.714 96 N CB -0.739 37.793 38.487 0.076 0.000 0.959 96 N HN 0.435 nan 8.380 nan 0.000 0.544 97 Y N -2.120 118.203 120.300 0.038 0.000 3.168 97 Y HA -0.283 4.266 4.550 -0.002 0.000 0.207 97 Y C 1.401 177.312 175.900 0.018 0.000 1.280 97 Y CA 1.013 59.138 58.100 0.042 0.000 1.235 97 Y CB -2.252 36.224 38.460 0.028 0.000 1.370 97 Y HN 0.512 nan 8.280 nan 0.000 0.537 98 N N -0.790 117.950 118.700 0.067 0.000 2.515 98 N HA -0.077 4.662 4.740 -0.002 0.000 0.185 98 N C -0.326 175.021 175.510 -0.272 0.000 1.109 98 N CA 0.960 53.958 53.050 -0.086 0.000 0.903 98 N CB 0.055 38.458 38.487 -0.140 0.000 0.969 98 N HN 0.530 nan 8.380 nan 0.000 0.450 99 Y N 0.337 120.682 120.300 0.076 0.000 2.462 99 Y HA 0.386 4.935 4.550 -0.002 0.000 0.346 99 Y C -0.189 175.767 175.900 0.093 0.000 0.976 99 Y CA -1.153 56.991 58.100 0.074 0.000 1.044 99 Y CB 1.362 39.854 38.460 0.054 0.000 1.230 99 Y HN -0.138 nan 8.280 nan 0.000 0.455 100 N N 0.786 119.630 118.700 0.239 0.000 2.529 100 N HA 0.524 5.262 4.740 -0.002 0.000 0.278 100 N C -1.389 174.210 175.510 0.148 0.000 1.146 100 N CA -0.415 52.739 53.050 0.174 0.000 0.980 100 N CB 1.189 39.757 38.487 0.136 0.000 1.124 100 N HN 0.190 nan 8.380 nan 0.000 0.458 101 V N 2.056 122.021 119.914 0.085 0.000 2.715 101 V HA 0.529 4.648 4.120 -0.002 0.000 0.310 101 V C -0.305 175.761 176.094 -0.047 0.000 1.054 101 V CA -0.663 61.637 62.300 0.001 0.000 0.928 101 V CB 2.001 33.825 31.823 0.003 0.000 1.007 101 V HN 0.306 nan 8.190 nan 0.000 0.437 102 V N 4.904 124.727 119.914 -0.153 0.000 2.789 102 V HA 0.545 4.664 4.120 -0.002 0.000 0.311 102 V C -0.684 175.253 176.094 -0.262 0.000 1.073 102 V CA -0.487 61.705 62.300 -0.180 0.000 0.921 102 V CB 2.245 33.944 31.823 -0.206 0.000 1.009 102 V HN 0.694 nan 8.190 nan 0.000 0.426 103 I N 3.435 123.882 120.570 -0.205 0.000 2.354 103 I HA 0.405 4.574 4.170 -0.002 0.000 0.292 103 I C -0.582 175.417 176.117 -0.196 0.000 0.989 103 I CA -0.202 60.965 61.300 -0.221 0.000 1.188 103 I CB 1.372 39.241 38.000 -0.218 0.000 1.342 103 I HN 0.493 nan 8.210 nan 0.000 0.457 104 C N 7.550 126.706 119.300 -0.240 0.000 2.317 104 C HA 0.360 4.819 4.460 -0.002 0.000 0.306 104 C C -2.301 172.762 174.990 0.121 0.000 1.087 104 C CA -1.651 57.282 59.018 -0.143 0.000 1.529 104 C CB -0.258 27.206 27.740 -0.459 0.000 1.880 104 C HN 0.447 nan 8.230 nan 0.000 0.417 105 P HA 0.182 nan 4.420 nan 0.000 0.267 105 P C -0.868 176.594 177.300 0.270 0.000 1.205 105 P CA 0.444 63.663 63.100 0.198 0.000 0.765 105 P CB 0.166 31.927 31.700 0.102 0.000 0.828 106 Y N 0.166 120.541 120.300 0.124 0.000 2.588 106 Y HA 0.596 5.145 4.550 -0.002 0.000 0.343 106 Y C -0.377 175.545 175.900 0.036 0.000 1.065 106 Y CA -1.920 56.231 58.100 0.085 0.000 1.038 106 Y CB 1.268 39.800 38.460 0.120 0.000 1.297 106 Y HN 0.117 nan 8.280 nan 0.000 0.467 107 K N 1.515 121.951 120.400 0.061 0.000 2.270 107 K HA 0.248 4.567 4.320 -0.002 0.000 0.276 107 K C -0.430 176.138 176.600 -0.055 0.000 1.023 107 K CA -0.271 55.989 56.287 -0.044 0.000 0.955 107 K CB 0.630 33.137 32.500 0.012 0.000 0.975 107 K HN 0.905 nan 8.250 nan 0.000 0.471 108 T N 4.450 118.922 114.554 -0.137 0.000 2.867 108 T HA -0.100 4.249 4.350 -0.002 0.000 0.290 108 T C -0.052 174.681 174.700 0.054 0.000 1.025 108 T CA 0.871 62.925 62.100 -0.076 0.000 1.146 108 T CB -0.041 68.779 68.868 -0.081 0.000 1.024 108 T HN 0.858 nan 8.240 nan 0.000 0.519 109 D N 0.207 120.704 120.400 0.161 0.000 3.028 109 D HA -0.155 4.484 4.640 -0.002 0.000 0.207 109 D C 0.634 177.099 176.300 0.275 0.000 1.100 109 D CA 0.852 54.985 54.000 0.221 0.000 0.995 109 D CB -1.583 39.231 40.800 0.024 0.000 1.108 109 D HN 0.689 nan 8.370 nan 0.000 0.421 110 C N 0.228 119.667 119.300 0.232 0.000 2.881 110 C HA 0.288 4.747 4.460 -0.002 0.000 0.290 110 C C 2.296 177.179 174.990 -0.179 0.000 1.362 110 C CA -0.561 58.457 59.018 0.001 0.000 1.757 110 C CB -0.866 26.892 27.740 0.031 0.000 2.265 110 C HN 0.350 nan 8.230 nan 0.000 0.600 111 L N 2.470 123.600 121.223 -0.155 0.000 2.046 111 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 111 L C 2.957 179.554 176.870 -0.454 0.000 1.077 111 L CA 2.325 56.814 54.840 -0.585 0.000 0.747 111 L CB -0.818 40.919 42.059 -0.537 0.000 0.896 111 L HN 0.620 nan 8.230 nan 0.000 0.432 112 H N -0.759 118.087 119.070 -0.373 0.000 2.492 112 H HA -0.173 4.382 4.556 -0.002 0.000 0.296 112 H C 1.754 176.791 175.328 -0.485 0.000 1.095 112 H CA 1.774 57.390 56.048 -0.719 0.000 1.281 112 H CB -0.692 28.433 29.762 -1.061 0.000 1.374 112 H HN 0.472 nan 8.280 nan 0.000 0.545 113 L N 0.747 121.550 121.223 -0.700 0.000 2.558 113 L HA 0.070 4.409 4.340 -0.002 0.000 0.225 113 L C 0.570 177.312 176.870 -0.214 0.000 1.128 113 L CA 0.059 54.658 54.840 -0.401 0.000 0.868 113 L CB -0.009 41.819 42.059 -0.385 0.000 1.006 113 L HN 0.038 nan 8.230 nan 0.000 0.454 114 E N 1.202 121.265 120.200 -0.228 0.000 2.290 114 E HA 0.025 4.374 4.350 -0.002 0.000 0.277 114 E C 0.513 177.093 176.600 -0.033 0.000 1.035 114 E CA 0.117 56.457 56.400 -0.100 0.000 0.873 114 E CB 1.298 30.890 29.700 -0.180 0.000 1.029 114 E HN 0.167 nan 8.360 nan 0.000 0.419 115 K N 1.610 122.027 120.400 0.027 0.000 2.217 115 K HA -0.056 4.263 4.320 -0.002 0.000 0.202 115 K C 1.721 178.344 176.600 0.038 0.000 1.051 115 K CA 0.885 57.184 56.287 0.020 0.000 0.952 115 K CB 0.059 32.560 32.500 0.003 0.000 0.736 115 K HN 0.530 nan 8.250 nan 0.000 0.453 116 G N 1.664 110.547 108.800 0.139 0.000 2.625 116 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.214 116 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.214 116 G C 1.279 176.368 174.900 0.317 0.000 1.132 116 G CA 0.475 45.696 45.100 0.202 0.000 0.782 116 G HN 0.446 nan 8.290 nan 0.000 0.538 117 I N -1.101 119.565 120.570 0.160 0.000 4.025 117 I HA 0.372 4.541 4.170 -0.002 0.000 0.336 117 I C 0.828 176.992 176.117 0.079 0.000 1.390 117 I CA -0.451 60.905 61.300 0.093 0.000 1.099 117 I CB 0.458 38.427 38.000 -0.051 0.000 1.049 117 I HN 0.031 nan 8.210 nan 0.000 0.394 118 S N 0.733 116.471 115.700 0.063 0.000 2.652 118 S HA 0.253 4.722 4.470 -0.002 0.000 0.270 118 S C 1.156 175.787 174.600 0.050 0.000 1.243 118 S CA -0.426 57.810 58.200 0.060 0.000 0.999 118 S CB 1.720 64.942 63.200 0.037 0.000 0.973 118 S HN 0.405 nan 8.310 nan 0.000 0.544 119 K N 0.365 120.795 120.400 0.049 0.000 2.127 119 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 119 K C 1.356 177.970 176.600 0.023 0.000 1.047 119 K CA 1.883 58.192 56.287 0.037 0.000 0.927 119 K CB -0.105 32.415 32.500 0.033 0.000 0.716 119 K HN 0.680 nan 8.250 nan 0.000 0.450 120 E N -0.261 119.948 120.200 0.014 0.000 2.251 120 E HA 0.016 4.365 4.350 -0.002 0.000 0.194 120 E C 0.600 177.189 176.600 -0.019 0.000 0.964 120 E CA 0.522 56.922 56.400 0.001 0.000 0.868 120 E CB 0.279 29.980 29.700 0.001 0.000 0.828 120 E HN 0.395 nan 8.360 nan 0.000 0.481 121 N N 1.216 119.897 118.700 -0.032 0.000 2.351 121 N HA 0.021 4.760 4.740 -0.002 0.000 0.254 121 N C -0.100 175.324 175.510 -0.144 0.000 1.241 121 N CA 0.024 53.023 53.050 -0.084 0.000 0.883 121 N CB 1.089 39.525 38.487 -0.087 0.000 1.202 121 N HN -0.057 nan 8.380 nan 0.000 0.512 122 S N 0.230 115.888 115.700 -0.069 0.000 2.564 122 S HA 0.326 4.795 4.470 -0.002 0.000 0.278 122 S C 0.332 174.897 174.600 -0.059 0.000 1.333 122 S CA -0.458 57.730 58.200 -0.019 0.000 1.048 122 S CB 0.452 63.694 63.200 0.069 0.000 0.900 122 S HN 0.014 nan 8.310 nan 0.000 0.505 123 F N 1.414 121.426 119.950 0.103 0.000 2.472 123 F HA 0.168 4.694 4.527 -0.002 0.000 0.312 123 F C 1.945 177.805 175.800 0.099 0.000 1.256 123 F CA -0.071 57.989 58.000 0.099 0.000 1.275 123 F CB 0.289 39.357 39.000 0.113 0.000 1.228 123 F HN 0.658 nan 8.300 nan 0.000 0.567 124 D N 0.088 120.692 120.400 0.340 0.000 2.277 124 D HA 0.180 4.819 4.640 -0.002 0.000 0.208 124 D C 0.229 176.650 176.300 0.201 0.000 0.962 124 D CA 1.079 55.220 54.000 0.234 0.000 0.865 124 D CB 0.251 41.197 40.800 0.243 0.000 0.939 124 D HN 0.381 nan 8.370 nan 0.000 0.510 125 A N -0.277 122.666 122.820 0.204 0.000 2.586 125 A HA 0.665 4.984 4.320 -0.002 0.000 0.291 125 A C -1.739 175.924 177.584 0.131 0.000 1.062 125 A CA -0.232 51.888 52.037 0.138 0.000 0.666 125 A CB 1.442 20.477 19.000 0.058 0.000 1.281 125 A HN 0.063 nan 8.150 nan 0.000 0.421 126 A N 0.239 123.138 122.820 0.131 0.000 2.498 126 A HA 0.844 5.163 4.320 -0.002 0.000 0.298 126 A C -1.207 176.454 177.584 0.129 0.000 1.075 126 A CA -0.397 51.732 52.037 0.153 0.000 0.714 126 A CB 0.966 20.143 19.000 0.296 0.000 1.299 126 A HN 0.985 nan 8.150 nan 0.000 0.407 127 I N 2.356 123.010 120.570 0.140 0.000 2.436 127 I HA 0.364 4.533 4.170 -0.002 0.000 0.289 127 I C -0.946 175.289 176.117 0.196 0.000 1.010 127 I CA -0.603 60.794 61.300 0.162 0.000 1.098 127 I CB 1.816 39.919 38.000 0.173 0.000 1.266 127 I HN 0.374 nan 8.210 nan 0.000 0.434 128 I N 5.243 125.918 120.570 0.175 0.000 2.307 128 I HA 0.302 4.471 4.170 -0.002 0.000 0.289 128 I C 1.246 177.450 176.117 0.145 0.000 1.021 128 I CA -0.235 61.163 61.300 0.163 0.000 1.224 128 I CB 0.880 38.925 38.000 0.076 0.000 1.376 128 I HN 0.717 nan 8.210 nan 0.000 0.470 129 A N 5.746 128.580 122.820 0.024 0.000 1.902 129 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 129 A C 1.054 178.567 177.584 -0.119 0.000 1.181 129 A CA 1.544 53.457 52.037 -0.207 0.000 0.623 129 A CB -0.293 18.298 19.000 -0.682 0.000 0.818 129 A HN 0.737 nan 8.150 nan 0.000 0.443 130 N N -1.343 117.278 118.700 -0.132 0.000 2.751 130 N HA 0.258 4.997 4.740 -0.002 0.000 0.234 130 N C -1.219 174.286 175.510 -0.009 0.000 1.403 130 N CA -0.342 52.659 53.050 -0.083 0.000 0.747 130 N CB 0.193 38.541 38.487 -0.232 0.000 1.326 130 N HN 0.297 nan 8.380 nan 0.000 0.532 131 I N 2.010 122.613 120.570 0.055 0.000 2.588 131 I HA 0.191 4.359 4.170 -0.002 0.000 0.283 131 I C 0.702 176.861 176.117 0.070 0.000 1.119 131 I CA 0.023 61.369 61.300 0.077 0.000 1.419 131 I CB 0.549 38.573 38.000 0.039 0.000 1.394 131 I HN 0.612 nan 8.210 nan 0.000 0.562 132 S N 5.378 121.139 115.700 0.102 0.000 2.614 132 S HA 0.220 4.689 4.470 -0.002 0.000 0.265 132 S C 0.959 175.622 174.600 0.106 0.000 1.303 132 S CA -0.695 57.565 58.200 0.101 0.000 1.000 132 S CB 1.074 64.356 63.200 0.138 0.000 0.935 132 S HN 0.727 nan 8.310 nan 0.000 0.551 133 N N 0.536 119.297 118.700 0.102 0.000 2.104 133 N HA -0.150 4.588 4.740 -0.002 0.000 0.190 133 N C 1.341 176.915 175.510 0.106 0.000 1.024 133 N CA 1.718 54.823 53.050 0.092 0.000 0.853 133 N CB -0.989 37.549 38.487 0.086 0.000 1.008 133 N HN 0.795 nan 8.380 nan 0.000 0.424 134 Y N 2.041 122.366 120.300 0.042 0.000 2.097 134 Y HA -0.206 4.343 4.550 -0.002 0.000 0.282 134 Y C 1.867 177.806 175.900 0.065 0.000 1.152 134 Y CA 1.716 59.841 58.100 0.041 0.000 1.136 134 Y CB -0.277 38.207 38.460 0.039 0.000 0.975 134 Y HN 0.003 nan 8.280 nan 0.000 0.498 135 D N -0.197 120.300 120.400 0.163 0.000 2.178 135 D HA -0.152 4.487 4.640 -0.002 0.000 0.202 135 D C 2.124 178.456 176.300 0.054 0.000 0.974 135 D CA 1.080 55.151 54.000 0.119 0.000 0.841 135 D CB -0.335 40.565 40.800 0.167 0.000 0.953 135 D HN 0.362 nan 8.370 nan 0.000 0.478 136 L N 1.387 122.627 121.223 0.029 0.000 2.056 136 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 136 L C 2.170 179.036 176.870 -0.007 0.000 1.078 136 L CA 1.729 56.572 54.840 0.006 0.000 0.749 136 L CB -0.653 41.420 42.059 0.023 0.000 0.901 136 L HN -0.040 nan 8.230 nan 0.000 0.433 137 E N -1.612 118.561 120.200 -0.045 0.000 2.085 137 E HA -0.343 4.006 4.350 -0.002 0.000 0.194 137 E C 2.266 178.812 176.600 -0.089 0.000 0.994 137 E CA 1.726 58.078 56.400 -0.078 0.000 0.801 137 E CB -0.532 29.090 29.700 -0.130 0.000 0.743 137 E HN 0.600 nan 8.360 nan 0.000 0.453 138 Y N 1.039 121.202 120.300 -0.229 0.000 2.145 138 Y HA -0.190 4.359 4.550 -0.002 0.000 0.286 138 Y C 1.921 177.779 175.900 -0.070 0.000 1.145 138 Y CA 1.765 59.755 58.100 -0.182 0.000 1.148 138 Y CB -0.220 38.113 38.460 -0.213 0.000 0.981 138 Y HN 0.062 nan 8.280 nan 0.000 0.507 139 L N 0.178 121.329 121.223 -0.120 0.000 2.083 139 L HA -0.255 4.084 4.340 -0.002 0.000 0.209 139 L C 2.018 178.923 176.870 0.057 0.000 1.083 139 L CA 1.480 56.245 54.840 -0.125 0.000 0.752 139 L CB -0.729 41.219 42.059 -0.185 0.000 0.899 139 L HN 0.306 nan 8.230 nan 0.000 0.433 140 N N 0.149 118.884 118.700 0.058 0.000 2.205 140 N HA -0.157 4.582 4.740 -0.002 0.000 0.186 140 N C 1.574 177.062 175.510 -0.037 0.000 1.015 140 N CA 1.109 54.201 53.050 0.069 0.000 0.862 140 N CB -0.020 38.486 38.487 0.032 0.000 0.986 140 N HN 0.258 nan 8.380 nan 0.000 0.429 141 K N -0.016 120.313 120.400 -0.118 0.000 2.352 141 K HA 0.271 4.590 4.320 -0.002 0.000 0.194 141 K C 0.485 176.974 176.600 -0.186 0.000 1.038 141 K CA -0.092 56.113 56.287 -0.137 0.000 1.023 141 K CB 0.081 32.506 32.500 -0.126 0.000 0.840 141 K HN 0.044 nan 8.250 nan 0.000 0.519 142 A N 1.311 123.955 122.820 -0.294 0.000 2.351 142 A HA 0.347 4.665 4.320 -0.002 0.000 0.257 142 A C -0.174 177.330 177.584 -0.133 0.000 1.087 142 A CA -0.107 51.745 52.037 -0.307 0.000 0.798 142 A CB 0.354 19.010 19.000 -0.574 0.000 1.033 142 A HN 0.084 nan 8.150 nan 0.000 0.488 143 S N 1.688 117.333 115.700 -0.091 0.000 2.516 143 S HA 0.449 4.918 4.470 -0.002 0.000 0.268 143 S C -0.286 174.308 174.600 -0.010 0.000 1.251 143 S CA -0.320 57.852 58.200 -0.046 0.000 1.153 143 S CB -0.197 62.978 63.200 -0.042 0.000 1.009 143 S HN 0.522 nan 8.310 nan 0.000 0.479 144 L N 1.871 123.109 121.223 0.024 0.000 2.416 144 L HA 0.474 4.813 4.340 -0.002 0.000 0.262 144 L C 1.629 178.537 176.870 0.063 0.000 1.093 144 L CA -0.621 54.253 54.840 0.057 0.000 0.801 144 L CB 1.041 43.156 42.059 0.092 0.000 1.191 144 L HN 0.568 nan 8.230 nan 0.000 0.459 145 T N -1.099 113.496 114.554 0.068 0.000 3.163 145 T HA 0.323 4.672 4.350 -0.002 0.000 0.252 145 T C -0.103 174.646 174.700 0.081 0.000 1.056 145 T CA -0.287 61.851 62.100 0.063 0.000 0.947 145 T CB -0.492 68.408 68.868 0.054 0.000 1.016 145 T HN 0.437 nan 8.240 nan 0.000 0.554 146 L N -2.238 119.046 121.223 0.102 0.000 2.466 146 L HA 0.837 5.176 4.340 -0.002 0.000 0.258 146 L C -3.343 173.605 176.870 0.131 0.000 0.973 146 L CA -2.701 52.212 54.840 0.120 0.000 0.826 146 L CB 1.414 43.563 42.059 0.150 0.000 1.372 146 L HN -0.335 nan 8.230 nan 0.000 0.409 147 P HA 0.402 nan 4.420 nan 0.000 0.271 147 P C -0.997 176.388 177.300 0.141 0.000 1.216 147 P CA 0.308 63.485 63.100 0.129 0.000 0.771 147 P CB 0.693 32.453 31.700 0.101 0.000 0.864 148 I N 3.809 124.486 120.570 0.178 0.000 2.466 148 I HA 0.384 4.553 4.170 -0.002 0.000 0.289 148 I C -0.040 176.158 176.117 0.134 0.000 1.026 148 I CA -0.754 60.620 61.300 0.122 0.000 1.078 148 I CB 1.623 39.624 38.000 0.003 0.000 1.249 148 I HN 0.118 nan 8.210 nan 0.000 0.429 149 I N 6.655 127.290 120.570 0.107 0.000 2.336 149 I HA 0.360 4.529 4.170 -0.002 0.000 0.292 149 I C -0.276 175.913 176.117 0.120 0.000 0.991 149 I CA -0.622 60.753 61.300 0.124 0.000 1.227 149 I CB 1.357 39.438 38.000 0.135 0.000 1.366 149 I HN 0.295 nan 8.210 nan 0.000 0.466 150 L N 5.945 127.232 121.223 0.107 0.000 2.305 150 L HA 0.356 4.695 4.340 -0.002 0.000 0.281 150 L C -0.503 176.474 176.870 0.179 0.000 1.085 150 L CA -0.338 54.570 54.840 0.113 0.000 0.813 150 L CB 0.902 43.001 42.059 0.066 0.000 1.157 150 L HN 0.468 nan 8.230 nan 0.000 0.436 151 F N 4.132 124.133 119.950 0.084 0.000 2.405 151 F HA 0.238 4.764 4.527 -0.002 0.000 0.355 151 F C 0.909 176.759 175.800 0.084 0.000 1.121 151 F CA -0.242 57.824 58.000 0.110 0.000 1.112 151 F CB 0.417 39.537 39.000 0.199 0.000 1.126 151 F HN 0.611 nan 8.300 nan 0.000 0.481 152 N N 3.532 122.135 118.700 -0.161 0.000 2.725 152 N HA -0.228 4.511 4.740 -0.002 0.000 0.251 152 N C -1.449 174.085 175.510 0.041 0.000 1.031 152 N CA 0.516 53.530 53.050 -0.059 0.000 0.720 152 N CB -0.542 37.967 38.487 0.037 0.000 0.930 152 N HN 0.504 nan 8.380 nan 0.000 0.543 153 R N 0.388 120.911 120.500 0.039 0.000 2.510 153 R HA 0.296 4.635 4.340 -0.002 0.000 0.294 153 R C -0.605 175.725 176.300 0.049 0.000 1.056 153 R CA -0.911 55.221 56.100 0.053 0.000 0.918 153 R CB 1.080 31.419 30.300 0.066 0.000 1.187 153 R HN 0.147 nan 8.270 nan 0.000 0.437 154 L N 1.558 122.807 121.223 0.044 0.000 2.456 154 L HA 0.338 4.677 4.340 -0.002 0.000 0.272 154 L C 0.004 176.910 176.870 0.059 0.000 1.189 154 L CA 0.796 55.663 54.840 0.044 0.000 0.846 154 L CB 1.085 43.164 42.059 0.032 0.000 1.111 154 L HN 0.650 nan 8.230 nan 0.000 0.475 155 S N 2.171 117.911 115.700 0.067 0.000 2.536 155 S HA 0.475 4.944 4.470 -0.002 0.000 0.271 155 S C -0.004 174.627 174.600 0.050 0.000 1.134 155 S CA -0.537 57.714 58.200 0.085 0.000 0.897 155 S CB 1.002 64.300 63.200 0.164 0.000 1.094 155 S HN 0.760 nan 8.310 nan 0.000 0.473 156 N N 3.171 121.887 118.700 0.027 0.000 2.235 156 N HA 0.183 4.922 4.740 -0.002 0.000 0.209 156 N C 0.489 175.974 175.510 -0.041 0.000 1.122 156 N CA -0.137 52.911 53.050 -0.004 0.000 0.845 156 N CB 0.301 38.783 38.487 -0.009 0.000 1.004 156 N HN 0.616 nan 8.380 nan 0.000 0.499 157 K N -0.913 119.452 120.400 -0.057 0.000 2.362 157 K HA 0.163 4.482 4.320 -0.002 0.000 0.203 157 K C -0.585 175.822 176.600 -0.323 0.000 1.198 157 K CA 0.050 56.202 56.287 -0.225 0.000 0.908 157 K CB 0.290 32.590 32.500 -0.333 0.000 1.236 157 K HN 0.014 nan 8.250 nan 0.000 0.487 158 Y N 1.533 121.834 120.300 0.002 0.000 2.387 158 Y HA 0.310 4.859 4.550 -0.002 0.000 0.330 158 Y C 0.259 176.170 175.900 0.019 0.000 1.133 158 Y CA -0.745 57.362 58.100 0.012 0.000 1.152 158 Y CB 1.870 40.341 38.460 0.018 0.000 1.215 158 Y HN -0.071 nan 8.280 nan 0.000 0.466 159 S N 1.535 117.344 115.700 0.181 0.000 2.579 159 S HA 0.455 4.924 4.470 -0.002 0.000 0.275 159 S C -0.313 174.363 174.600 0.126 0.000 1.345 159 S CA -0.434 57.838 58.200 0.120 0.000 1.031 159 S CB 0.371 63.629 63.200 0.095 0.000 0.892 159 S HN 0.676 nan 8.310 nan 0.000 0.529 160 S N -0.004 115.748 115.700 0.087 0.000 2.550 160 S HA 0.649 5.118 4.470 -0.002 0.000 0.270 160 S C -1.378 173.242 174.600 0.034 0.000 1.145 160 S CA -0.866 57.373 58.200 0.066 0.000 0.852 160 S CB 1.190 64.424 63.200 0.057 0.000 1.119 160 S HN 0.383 nan 8.310 nan 0.000 0.465 161 V N 2.437 122.334 119.914 -0.028 0.000 2.407 161 V HA 0.550 4.669 4.120 -0.002 0.000 0.291 161 V C -0.568 175.347 176.094 -0.297 0.000 1.018 161 V CA -0.482 61.766 62.300 -0.088 0.000 0.842 161 V CB 0.833 32.603 31.823 -0.088 0.000 0.996 161 V HN 1.010 nan 8.190 nan 0.000 0.426 162 N N 2.517 121.137 118.700 -0.133 0.000 2.509 162 N HA 0.795 5.534 4.740 -0.002 0.000 0.280 162 N C -1.498 173.986 175.510 -0.042 0.000 1.306 162 N CA -0.736 52.226 53.050 -0.146 0.000 0.782 162 N CB 2.830 41.292 38.487 -0.041 0.000 1.493 162 N HN 0.425 nan 8.380 nan 0.000 0.498 163 V N 0.015 119.909 119.914 -0.034 0.000 2.864 163 V HA 0.289 4.408 4.120 -0.002 0.000 0.314 163 V C -1.158 174.973 176.094 0.061 0.000 1.073 163 V CA -0.615 61.713 62.300 0.048 0.000 0.956 163 V CB 1.989 33.824 31.823 0.021 0.000 1.023 163 V HN 0.698 nan 8.190 nan 0.000 0.435 164 D N 3.939 124.387 120.400 0.080 0.000 2.435 164 D HA 0.130 4.769 4.640 -0.002 0.000 0.230 164 D C 0.968 177.328 176.300 0.100 0.000 1.215 164 D CA 0.236 54.286 54.000 0.084 0.000 0.947 164 D CB 0.337 41.184 40.800 0.079 0.000 1.048 164 D HN 0.589 nan 8.370 nan 0.000 0.512 165 N N 2.485 121.248 118.700 0.106 0.000 2.058 165 N HA -0.232 4.507 4.740 -0.002 0.000 0.191 165 N C 1.565 177.150 175.510 0.125 0.000 1.037 165 N CA 0.878 53.993 53.050 0.108 0.000 0.848 165 N CB -0.363 38.188 38.487 0.106 0.000 1.021 165 N HN 0.547 nan 8.380 nan 0.000 0.422 166 Y N 2.076 122.397 120.300 0.035 0.000 2.114 166 Y HA -0.161 4.389 4.550 -0.001 0.000 0.282 166 Y C 1.167 177.078 175.900 0.017 0.000 1.165 166 Y CA 1.503 59.617 58.100 0.024 0.000 1.148 166 Y CB 0.001 38.469 38.460 0.013 0.000 0.972 166 Y HN -0.046 nan 8.280 nan 0.000 0.504 170 E N 1.122 121.182 120.200 -0.233 0.000 2.058 170 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 170 E C 2.175 178.718 176.600 -0.095 0.000 0.997 170 E CA 1.563 57.852 56.400 -0.186 0.000 0.801 170 E CB -0.115 29.513 29.700 -0.120 0.000 0.746 170 E HN 0.444 nan 8.360 nan 0.000 0.450 171 K N 0.017 120.386 120.400 -0.053 0.000 2.103 171 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 171 K C 2.191 178.752 176.600 -0.066 0.000 1.048 171 K CA 1.081 57.344 56.287 -0.040 0.000 0.930 171 K CB -0.180 32.309 32.500 -0.018 0.000 0.716 171 K HN 0.160 nan 8.250 nan 0.000 0.444 172 A N 1.034 123.826 122.820 -0.047 0.000 1.877 172 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 172 A C 2.275 179.794 177.584 -0.109 0.000 1.186 172 A CA 2.046 54.031 52.037 -0.087 0.000 0.620 172 A CB -0.766 18.247 19.000 0.022 0.000 0.822 172 A HN 0.277 nan 8.150 nan 0.000 0.443 173 S N -0.390 115.324 115.700 0.024 0.000 2.359 173 S HA -0.120 4.349 4.470 -0.002 0.000 0.224 173 S C 1.917 176.484 174.600 -0.056 0.000 1.035 173 S CA 1.567 59.689 58.200 -0.129 0.000 1.018 173 S CB -0.516 62.417 63.200 -0.445 0.000 0.876 173 S HN 0.478 nan 8.310 nan 0.000 0.448 174 L N 1.071 122.253 121.223 -0.069 0.000 2.191 174 L HA -0.043 4.296 4.340 -0.002 0.000 0.212 174 L C 2.467 179.335 176.870 -0.003 0.000 1.103 174 L CA 0.849 55.674 54.840 -0.025 0.000 0.769 174 L CB -0.479 41.564 42.059 -0.027 0.000 0.908 174 L HN 0.394 nan 8.230 nan 0.000 0.438 175 L N -1.049 120.133 121.223 -0.068 0.000 2.046 175 L HA -0.221 4.117 4.340 -0.002 0.000 0.208 175 L C 2.489 179.415 176.870 0.093 0.000 1.077 175 L CA 1.414 56.218 54.840 -0.061 0.000 0.747 175 L CB -0.173 41.765 42.059 -0.201 0.000 0.896 175 L HN 0.037 nan 8.230 nan 0.000 0.432 176 F N 0.348 120.397 119.950 0.164 0.000 2.146 176 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 176 F C 2.684 178.620 175.800 0.226 0.000 1.096 176 F CA 0.840 59.001 58.000 0.269 0.000 1.275 176 F CB -1.491 37.619 39.000 0.182 0.000 1.008 176 F HN 0.162 nan 8.300 nan 0.000 0.480 177 A N -0.262 122.725 122.820 0.277 0.000 1.908 177 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 177 A C 2.275 179.925 177.584 0.109 0.000 1.181 177 A CA 1.940 54.066 52.037 0.147 0.000 0.627 177 A CB -0.805 18.236 19.000 0.068 0.000 0.818 177 A HN 0.338 nan 8.150 nan 0.000 0.445 178 K N -0.220 120.241 120.400 0.101 0.000 2.211 178 K HA -0.067 4.252 4.320 -0.002 0.000 0.203 178 K C 1.420 178.055 176.600 0.059 0.000 1.050 178 K CA 1.340 57.665 56.287 0.064 0.000 0.945 178 K CB -0.051 32.481 32.500 0.053 0.000 0.732 178 K HN 0.439 nan 8.250 nan 0.000 0.451 179 K N 0.068 120.530 120.400 0.104 0.000 2.404 179 K HA 0.114 4.432 4.320 -0.002 0.000 0.194 179 K C -0.291 176.219 176.600 -0.150 0.000 1.023 179 K CA 0.033 56.321 56.287 0.002 0.000 1.094 179 K CB 0.397 32.950 32.500 0.088 0.000 0.841 179 K HN 0.086 nan 8.250 nan 0.000 0.523 180 R N 0.010 120.491 120.500 -0.031 0.000 3.651 180 R HA -0.187 4.152 4.340 -0.002 0.000 0.292 180 R C -0.895 175.357 176.300 -0.081 0.000 1.161 180 R CA 0.349 56.423 56.100 -0.043 0.000 0.787 180 R CB -2.555 27.706 30.300 -0.064 0.000 1.249 180 R HN 0.175 nan 8.270 nan 0.000 0.476 181 Y N 0.627 120.958 120.300 0.052 0.000 2.597 181 Y HA -0.012 4.537 4.550 -0.002 0.000 0.336 181 Y C 1.773 177.674 175.900 0.002 0.000 1.216 181 Y CA 0.228 58.335 58.100 0.011 0.000 1.463 181 Y CB 0.550 38.989 38.460 -0.035 0.000 1.303 181 Y HN -0.113 nan 8.280 nan 0.000 0.576 182 K N 0.701 121.198 120.400 0.161 0.000 2.354 182 K HA 0.152 4.470 4.320 -0.002 0.000 0.194 182 K C -0.093 176.553 176.600 0.076 0.000 1.045 182 K CA 0.463 56.803 56.287 0.089 0.000 1.026 182 K CB 0.332 32.866 32.500 0.057 0.000 0.866 182 K HN 0.677 nan 8.250 nan 0.000 0.530 183 S N -0.936 114.810 115.700 0.077 0.000 2.625 183 S HA 0.817 5.286 4.470 -0.002 0.000 0.271 183 S C -1.300 173.288 174.600 -0.020 0.000 1.161 183 S CA -0.832 57.399 58.200 0.051 0.000 0.820 183 S CB 2.378 65.626 63.200 0.080 0.000 1.137 183 S HN 0.063 nan 8.310 nan 0.000 0.470 184 A N 0.063 122.891 122.820 0.014 0.000 2.587 184 A HA 0.984 5.303 4.320 -0.002 0.000 0.293 184 A C -0.467 177.173 177.584 0.094 0.000 1.087 184 A CA -0.494 51.521 52.037 -0.036 0.000 0.692 184 A CB 1.099 20.113 19.000 0.024 0.000 1.291 184 A HN 1.974 nan 8.150 nan 0.000 0.407 185 A N -0.118 122.725 122.820 0.038 0.000 2.322 185 A HA 0.983 5.302 4.320 -0.002 0.000 0.327 185 A C -0.092 177.568 177.584 0.127 0.000 1.134 185 A CA -0.150 51.940 52.037 0.088 0.000 0.831 185 A CB 1.412 20.384 19.000 -0.048 0.000 1.288 185 A HN 2.540 nan 8.150 nan 0.000 0.472 186 A N 0.610 123.511 122.820 0.134 0.000 2.408 186 A HA 0.673 4.991 4.320 -0.002 0.000 0.295 186 A C -1.037 176.573 177.584 0.043 0.000 1.040 186 A CA -0.272 51.838 52.037 0.122 0.000 0.707 186 A CB 0.690 19.838 19.000 0.248 0.000 1.235 186 A HN 0.673 nan 8.150 nan 0.000 0.418 187 I N 3.083 123.626 120.570 -0.046 0.000 2.330 187 I HA 0.381 4.550 4.170 -0.002 0.000 0.289 187 I C -0.942 175.111 176.117 -0.106 0.000 1.001 187 I CA -0.279 60.980 61.300 -0.068 0.000 1.193 187 I CB 1.284 39.228 38.000 -0.093 0.000 1.345 187 I HN 0.485 nan 8.210 nan 0.000 0.461 188 L N 5.564 126.755 121.223 -0.053 0.000 2.376 188 L HA 0.412 4.751 4.340 -0.002 0.000 0.275 188 L C 0.199 177.045 176.870 -0.041 0.000 0.987 188 L CA -0.471 54.341 54.840 -0.047 0.000 0.828 188 L CB 2.038 44.109 42.059 0.019 0.000 1.249 188 L HN 0.473 nan 8.230 nan 0.000 0.409 189 T N 1.878 116.398 114.554 -0.057 0.000 2.913 189 T HA 0.130 4.479 4.350 -0.002 0.000 0.297 189 T C 0.146 174.834 174.700 -0.020 0.000 1.029 189 T CA -0.474 61.602 62.100 -0.041 0.000 1.104 189 T CB 0.521 69.358 68.868 -0.051 0.000 0.964 189 T HN 0.711 nan 8.240 nan 0.000 0.532 190 E N 3.162 123.354 120.200 -0.014 0.000 2.442 190 E HA 0.115 4.464 4.350 -0.002 0.000 0.262 190 E C -0.548 176.053 176.600 0.001 0.000 1.004 190 E CA -0.385 56.013 56.400 -0.002 0.000 0.928 190 E CB 0.330 30.028 29.700 -0.005 0.000 0.937 190 E HN 0.365 nan 8.360 nan 0.000 0.446 191 S N 3.428 119.136 115.700 0.014 0.000 2.498 191 S HA 0.053 4.522 4.470 -0.002 0.000 0.281 191 S C 0.941 175.548 174.600 0.011 0.000 1.265 191 S CA -0.484 57.728 58.200 0.020 0.000 1.071 191 S CB 0.349 63.570 63.200 0.036 0.000 0.894 191 S HN 0.498 nan 8.310 nan 0.000 0.491 192 L N 2.472 123.696 121.223 0.002 0.000 2.558 192 L HA 0.125 4.464 4.340 -0.002 0.000 0.225 192 L C 0.475 177.348 176.870 0.004 0.000 1.128 192 L CA 0.114 54.948 54.840 -0.010 0.000 0.868 192 L CB -0.706 41.331 42.059 -0.038 0.000 1.006 192 L HN 0.709 nan 8.230 nan 0.000 0.454 193 N N -4.262 114.451 118.700 0.022 0.000 3.339 193 N HA 0.053 4.792 4.740 -0.002 0.000 0.275 193 N C -0.263 175.275 175.510 0.047 0.000 1.514 193 N CA -0.657 52.414 53.050 0.036 0.000 0.879 193 N CB 0.202 38.713 38.487 0.040 0.000 1.557 193 N HN -0.349 nan 8.380 nan 0.000 0.524 194 D N -0.146 120.285 120.400 0.052 0.000 2.144 194 D HA 0.136 4.775 4.640 -0.002 0.000 0.200 194 D C 0.939 177.280 176.300 0.069 0.000 0.978 194 D CA 1.614 55.649 54.000 0.058 0.000 0.833 194 D CB -0.542 40.291 40.800 0.055 0.000 0.961 194 D HN 0.766 nan 8.370 nan 0.000 0.470 198 N N 1.620 120.386 118.700 0.110 0.000 2.166 198 N HA -0.066 4.673 4.740 -0.002 0.000 0.186 198 N C 1.732 177.305 175.510 0.105 0.000 1.019 198 N CA 0.888 54.029 53.050 0.150 0.000 0.856 198 N CB -0.073 38.516 38.487 0.170 0.000 0.993 198 N HN 0.285 nan 8.380 nan 0.000 0.426 199 R N 0.557 121.112 120.500 0.092 0.000 2.081 199 R HA 0.015 4.354 4.340 -0.002 0.000 0.235 199 R C 1.516 177.847 176.300 0.051 0.000 1.131 199 R CA 0.984 57.129 56.100 0.076 0.000 0.960 199 R CB -0.169 30.216 30.300 0.142 0.000 0.856 199 R HN 0.292 nan 8.270 nan 0.000 0.436 200 N N 0.945 119.710 118.700 0.108 0.000 2.106 200 N HA -0.135 4.603 4.740 -0.002 0.000 0.188 200 N C 1.508 177.025 175.510 0.013 0.000 1.029 200 N CA 1.271 54.391 53.050 0.117 0.000 0.848 200 N CB -0.139 38.437 38.487 0.148 0.000 1.007 200 N HN 0.236 nan 8.380 nan 0.000 0.423 201 K N 0.271 120.675 120.400 0.007 0.000 2.063 201 K HA -0.051 4.267 4.320 -0.002 0.000 0.208 201 K C 2.133 178.585 176.600 -0.248 0.000 1.048 201 K CA 1.277 57.558 56.287 -0.011 0.000 0.928 201 K CB -0.435 32.150 32.500 0.142 0.000 0.713 201 K HN 0.210 nan 8.250 nan 0.000 0.442 202 G N 1.141 109.602 108.800 -0.565 0.000 2.440 202 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.218 202 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.218 202 G C 1.350 175.879 174.900 -0.618 0.000 1.154 202 G CA 0.622 44.992 45.100 -1.217 0.000 0.767 202 G HN 0.236 nan 8.290 nan 0.000 0.552 203 F N 1.165 120.778 119.950 -0.562 0.000 2.084 203 F HA -0.005 4.521 4.527 -0.002 0.000 0.296 203 F C 2.464 178.014 175.800 -0.417 0.000 1.111 203 F CA 0.915 58.571 58.000 -0.572 0.000 1.224 203 F CB -0.088 38.318 39.000 -0.990 0.000 0.991 203 F HN -0.007 nan 8.300 nan 0.000 0.471 204 I N 0.851 121.219 120.570 -0.336 0.000 2.142 204 I HA -0.255 3.914 4.170 -0.002 0.000 0.240 204 I C 2.327 178.016 176.117 -0.713 0.000 1.078 204 I CA 1.531 62.559 61.300 -0.453 0.000 1.343 204 I CB -1.613 36.258 38.000 -0.214 0.000 1.046 204 I HN 0.285 nan 8.210 nan 0.000 0.405 205 E N 0.195 120.136 120.200 -0.432 0.000 2.110 205 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 205 E C 2.067 178.543 176.600 -0.208 0.000 0.988 205 E CA 1.868 58.120 56.400 -0.248 0.000 0.804 205 E CB -0.155 29.557 29.700 0.020 0.000 0.745 205 E HN 0.466 nan 8.360 nan 0.000 0.458 206 T N 0.291 114.674 114.554 -0.286 0.000 2.867 206 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 206 T C 2.056 176.602 174.700 -0.257 0.000 1.057 206 T CA 0.748 62.711 62.100 -0.228 0.000 1.136 206 T CB -0.298 68.415 68.868 -0.259 0.000 0.874 206 T HN 0.282 nan 8.240 nan 0.000 0.466 207 C N 1.050 120.089 119.300 -0.435 0.000 2.432 207 C HA -0.066 4.393 4.460 -0.002 0.000 0.277 207 C C 2.520 177.454 174.990 -0.093 0.000 1.249 207 C CA 0.459 59.271 59.018 -0.344 0.000 1.725 207 C CB -1.213 26.223 27.740 -0.508 0.000 2.028 207 C HN 0.700 nan 8.230 nan 0.000 0.477 208 H N 0.510 119.504 119.070 -0.126 0.000 2.353 208 H HA -0.167 4.388 4.556 -0.002 0.000 0.298 208 H C 2.210 177.510 175.328 -0.047 0.000 1.103 208 H CA 1.338 57.346 56.048 -0.066 0.000 1.293 208 H CB -0.083 29.652 29.762 -0.045 0.000 1.372 208 H HN 0.512 nan 8.280 nan 0.000 0.501 209 K N 0.438 120.881 120.400 0.072 0.000 2.211 209 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 209 K C 0.757 177.367 176.600 0.017 0.000 1.050 209 K CA 1.238 57.547 56.287 0.036 0.000 0.945 209 K CB 0.088 32.601 32.500 0.022 0.000 0.732 209 K HN 0.319 nan 8.250 nan 0.000 0.451 210 N N -0.836 117.865 118.700 0.002 0.000 2.234 210 N HA 0.106 4.845 4.740 -0.002 0.000 0.227 210 N C -0.095 175.424 175.510 0.015 0.000 1.151 210 N CA 0.340 53.391 53.050 0.003 0.000 0.865 210 N CB 1.674 40.156 38.487 -0.008 0.000 1.066 210 N HN 0.205 nan 8.380 nan 0.000 0.515 211 G N 0.871 109.684 108.800 0.021 0.000 2.176 211 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.252 211 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.252 211 G C -0.187 174.732 174.900 0.032 0.000 1.024 211 G CA -0.170 44.944 45.100 0.024 0.000 0.755 211 G HN 0.325 nan 8.290 nan 0.000 0.507 212 I N 0.568 121.155 120.570 0.030 0.000 2.307 212 I HA 0.273 4.442 4.170 -0.002 0.000 0.289 212 I C 0.729 176.875 176.117 0.050 0.000 1.021 212 I CA -0.697 60.622 61.300 0.031 0.000 1.224 212 I CB 1.410 39.409 38.000 -0.002 0.000 1.376 212 I HN 0.056 nan 8.210 nan 0.000 0.470 213 K N 7.368 127.801 120.400 0.056 0.000 2.368 213 K HA 0.325 4.644 4.320 -0.002 0.000 0.282 213 K C -0.747 175.909 176.600 0.093 0.000 1.035 213 K CA -0.265 56.062 56.287 0.068 0.000 0.973 213 K CB 0.661 33.186 32.500 0.042 0.000 0.957 213 K HN 0.505 nan 8.250 nan 0.000 0.474 214 I N 3.745 124.393 120.570 0.129 0.000 2.464 214 I HA 0.107 4.276 4.170 -0.002 0.000 0.277 214 I C -0.279 175.896 176.117 0.097 0.000 1.040 214 I CA -0.604 60.782 61.300 0.143 0.000 1.153 214 I CB 0.724 38.826 38.000 0.169 0.000 1.274 214 I HN 0.461 nan 8.210 nan 0.000 0.469 215 S N 3.926 119.625 115.700 -0.001 0.000 2.549 215 S HA 0.012 4.481 4.470 -0.002 0.000 0.286 215 S C 1.387 175.941 174.600 -0.076 0.000 1.314 215 S CA -0.221 57.899 58.200 -0.133 0.000 1.062 215 S CB 1.401 64.349 63.200 -0.421 0.000 0.865 215 S HN 0.657 nan 8.310 nan 0.000 0.498 216 E N 2.431 122.605 120.200 -0.043 0.000 2.209 216 E HA -0.237 4.112 4.350 -0.002 0.000 0.196 216 E C 1.608 178.214 176.600 0.009 0.000 0.993 216 E CA 1.194 57.599 56.400 0.008 0.000 0.819 216 E CB -0.071 29.633 29.700 0.006 0.000 0.745 216 E HN 0.756 nan 8.360 nan 0.000 0.477 217 N N -0.507 118.164 118.700 -0.047 0.000 2.461 217 N HA -0.131 4.608 4.740 -0.002 0.000 0.188 217 N C 0.388 175.981 175.510 0.137 0.000 1.134 217 N CA 0.673 53.728 53.050 0.009 0.000 0.878 217 N CB -0.376 38.098 38.487 -0.020 0.000 0.972 217 N HN 0.402 nan 8.380 nan 0.000 0.456 218 H N -0.207 118.884 119.070 0.035 0.000 2.519 218 H HA 0.361 4.916 4.556 -0.002 0.000 0.289 218 H C -0.132 175.225 175.328 0.049 0.000 1.040 218 H CA -0.458 55.611 56.048 0.035 0.000 1.165 218 H CB 0.530 30.314 29.762 0.036 0.000 1.462 218 H HN 0.112 nan 8.280 nan 0.000 0.555 219 I N 2.269 122.937 120.570 0.162 0.000 2.312 219 I HA 0.212 4.381 4.170 -0.002 0.000 0.290 219 I C -0.524 175.640 176.117 0.078 0.000 1.008 219 I CA -0.313 61.057 61.300 0.118 0.000 1.226 219 I CB 1.489 39.557 38.000 0.112 0.000 1.371 219 I HN 0.071 nan 8.210 nan 0.000 0.468 220 I N 5.975 126.576 120.570 0.052 0.000 2.389 220 I HA 0.472 4.641 4.170 -0.002 0.000 0.288 220 I C 0.451 176.570 176.117 0.004 0.000 0.999 220 I CA -0.632 60.682 61.300 0.024 0.000 1.129 220 I CB 1.808 39.812 38.000 0.007 0.000 1.288 220 I HN 0.577 nan 8.210 nan 0.000 0.444 221 A N 5.094 127.915 122.820 0.002 0.000 2.445 221 A HA 0.759 5.077 4.320 -0.002 0.000 0.242 221 A C 0.045 177.611 177.584 -0.030 0.000 1.075 221 A CA 0.045 52.076 52.037 -0.010 0.000 0.777 221 A CB 0.382 19.379 19.000 -0.006 0.000 1.013 221 A HN 0.893 nan 8.150 nan 0.000 0.493 222 A N 1.867 124.662 122.820 -0.041 0.000 2.572 222 A HA 0.636 4.955 4.320 -0.002 0.000 0.295 222 A C -0.508 177.042 177.584 -0.056 0.000 1.072 222 A CA -0.640 51.362 52.037 -0.059 0.000 0.691 222 A CB 0.749 19.704 19.000 -0.074 0.000 1.291 222 A HN 0.840 nan 8.150 nan 0.000 0.404 223 E N 0.705 120.867 120.200 -0.063 0.000 2.383 223 E HA 0.084 4.433 4.350 -0.002 0.000 0.264 223 E C -0.304 176.263 176.600 -0.053 0.000 1.050 223 E CA -0.309 56.060 56.400 -0.051 0.000 0.896 223 E CB 0.553 30.225 29.700 -0.046 0.000 0.982 223 E HN 0.499 nan 8.360 nan 0.000 0.424 224 N N 2.365 121.039 118.700 -0.043 0.000 2.895 224 N HA 0.007 4.746 4.740 -0.002 0.000 0.277 224 N C -1.738 173.750 175.510 -0.037 0.000 1.185 224 N CA -0.002 53.021 53.050 -0.045 0.000 1.106 224 N CB -0.340 38.123 38.487 -0.039 0.000 1.422 224 N HN 0.442 nan 8.380 nan 0.000 0.521 225 S N 0.483 116.159 115.700 -0.040 0.000 2.611 225 S HA 0.409 4.878 4.470 -0.002 0.000 0.268 225 S C 1.147 175.730 174.600 -0.029 0.000 1.156 225 S CA -0.840 57.344 58.200 -0.026 0.000 0.817 225 S CB 0.369 63.572 63.200 0.006 0.000 1.122 225 S HN 0.080 nan 8.310 nan 0.000 0.466 226 I N 0.584 121.140 120.570 -0.022 0.000 2.226 226 I HA -0.164 4.005 4.170 -0.002 0.000 0.245 226 I C 2.644 178.780 176.117 0.032 0.000 1.100 226 I CA 1.996 63.287 61.300 -0.015 0.000 1.374 226 I CB -0.584 37.399 38.000 -0.027 0.000 1.057 226 I HN 0.902 nan 8.210 nan 0.000 0.413 227 H N 1.251 120.295 119.070 -0.044 0.000 2.387 227 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 227 H C 2.157 177.465 175.328 -0.034 0.000 1.099 227 H CA 1.653 57.680 56.048 -0.035 0.000 1.315 227 H CB -0.605 29.139 29.762 -0.030 0.000 1.380 227 H HN 0.261 nan 8.280 nan 0.000 0.513 228 G N -0.743 107.982 108.800 -0.125 0.000 2.440 228 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.218 228 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.218 228 G C 2.001 176.814 174.900 -0.144 0.000 1.154 228 G CA 0.722 45.720 45.100 -0.170 0.000 0.767 228 G HN 0.596 nan 8.290 nan 0.000 0.552 229 G N 0.273 109.013 108.800 -0.099 0.000 2.422 229 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.218 229 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.218 229 G C 1.772 176.624 174.900 -0.080 0.000 1.146 229 G CA 1.125 46.174 45.100 -0.085 0.000 0.769 229 G HN 0.322 nan 8.290 nan 0.000 0.547 230 V N 1.439 121.309 119.914 -0.074 0.000 2.261 230 V HA -0.168 3.951 4.120 -0.002 0.000 0.246 230 V C 2.615 178.651 176.094 -0.096 0.000 1.047 230 V CA 2.244 64.513 62.300 -0.052 0.000 1.015 230 V CB -0.440 31.398 31.823 0.026 0.000 0.642 230 V HN 0.269 nan 8.190 nan 0.000 0.446 231 D N 0.387 120.669 120.400 -0.195 0.000 2.123 231 D HA -0.153 4.485 4.640 -0.002 0.000 0.196 231 D C 2.182 178.417 176.300 -0.109 0.000 0.992 231 D CA 1.731 55.623 54.000 -0.181 0.000 0.833 231 D CB -0.371 40.261 40.800 -0.280 0.000 0.954 231 D HN 0.457 nan 8.370 nan 0.000 0.455 232 A N 0.856 123.614 122.820 -0.103 0.000 1.898 232 A HA 0.017 4.336 4.320 -0.002 0.000 0.216 232 A C 2.301 179.848 177.584 -0.061 0.000 1.181 232 A CA 2.030 54.022 52.037 -0.075 0.000 0.620 232 A CB -0.637 18.318 19.000 -0.076 0.000 0.819 232 A HN 0.232 nan 8.150 nan 0.000 0.442 233 A N -0.139 122.644 122.820 -0.061 0.000 1.930 233 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 233 A C 2.078 179.637 177.584 -0.041 0.000 1.175 233 A CA 1.687 53.694 52.037 -0.050 0.000 0.627 233 A CB -0.384 18.590 19.000 -0.044 0.000 0.815 233 A HN 0.538 nan 8.150 nan 0.000 0.443 234 K N -0.029 120.347 120.400 -0.040 0.000 2.097 234 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 234 K C 1.998 178.581 176.600 -0.027 0.000 1.049 234 K CA 1.628 57.897 56.287 -0.029 0.000 0.933 234 K CB -0.147 32.338 32.500 -0.026 0.000 0.717 234 K HN 0.471 nan 8.250 nan 0.000 0.442 235 K N 0.679 121.060 120.400 -0.032 0.000 2.031 235 K HA -0.079 4.240 4.320 -0.002 0.000 0.205 235 K C 1.219 177.803 176.600 -0.026 0.000 1.049 235 K CA 0.234 56.507 56.287 -0.024 0.000 0.939 235 K CB -0.333 32.153 32.500 -0.023 0.000 0.717 235 K HN -0.026 nan 8.250 nan 0.000 0.438 239 L N 2.448 123.666 121.223 -0.008 0.000 2.490 239 L HA 0.002 4.341 4.340 -0.002 0.000 0.274 239 L C 1.343 178.219 176.870 0.009 0.000 1.201 239 L CA 0.088 54.932 54.840 0.007 0.000 0.869 239 L CB 0.413 42.457 42.059 -0.026 0.000 1.123 239 L HN 0.004 nan 8.230 nan 0.000 0.484 240 K N 1.706 122.127 120.400 0.034 0.000 2.026 240 K HA -0.102 4.217 4.320 -0.002 0.000 0.208 240 K C -0.029 176.586 176.600 0.026 0.000 1.048 240 K CA 1.498 57.803 56.287 0.029 0.000 0.929 240 K CB -0.032 32.490 32.500 0.038 0.000 0.713 240 K HN 0.548 nan 8.250 nan 0.000 0.439 241 N N -0.043 118.685 118.700 0.046 0.000 2.524 241 N HA 0.121 4.860 4.740 -0.002 0.000 0.261 241 N C -1.659 173.822 175.510 -0.047 0.000 0.998 241 N CA -0.422 52.648 53.050 0.033 0.000 0.915 241 N CB 1.831 40.370 38.487 0.085 0.000 1.187 241 N HN 0.025 nan 8.380 nan 0.000 0.507 242 T N 0.028 114.521 114.554 -0.102 0.000 2.767 242 T HA 0.501 4.850 4.350 -0.002 0.000 0.288 242 T C -2.162 172.443 174.700 -0.159 0.000 0.963 242 T CA -1.705 60.269 62.100 -0.210 0.000 1.019 242 T CB 0.903 69.682 68.868 -0.148 0.000 0.923 242 T HN 0.085 nan 8.240 nan 0.000 0.468 243 P HA 0.249 nan 4.420 nan 0.000 0.271 243 P C 0.501 177.725 177.300 -0.126 0.000 1.238 243 P CA -0.578 62.454 63.100 -0.113 0.000 0.794 243 P CB 0.597 32.234 31.700 -0.105 0.000 0.959 244 K N -0.452 119.880 120.400 -0.112 0.000 2.367 244 K HA 0.341 4.660 4.320 -0.002 0.000 0.194 244 K C 0.319 176.651 176.600 -0.446 0.000 1.027 244 K CA 0.022 56.235 56.287 -0.123 0.000 1.075 244 K CB 0.463 33.030 32.500 0.111 0.000 0.845 244 K HN 0.452 nan 8.250 nan 0.000 0.529 245 A N 1.431 123.861 122.820 -0.650 0.000 2.350 245 A HA 0.635 4.954 4.320 -0.002 0.000 0.324 245 A C -1.483 175.744 177.584 -0.596 0.000 1.118 245 A CA -0.644 50.735 52.037 -1.097 0.000 0.783 245 A CB 1.086 18.948 19.000 -1.896 0.000 1.236 245 A HN 0.142 nan 8.150 nan 0.000 0.457 246 L N 2.172 123.176 121.223 -0.365 0.000 2.439 246 L HA 0.703 5.042 4.340 -0.002 0.000 0.270 246 L C -1.613 175.349 176.870 0.153 0.000 0.972 246 L CA -0.395 54.401 54.840 -0.075 0.000 0.836 246 L CB 1.473 43.487 42.059 -0.075 0.000 1.255 246 L HN 0.637 nan 8.230 nan 0.000 0.404 247 F N 5.473 125.353 119.950 -0.117 0.000 2.410 247 F HA 0.624 5.150 4.527 -0.002 0.000 0.349 247 F C -0.546 175.105 175.800 -0.248 0.000 1.117 247 F CA -0.553 57.254 58.000 -0.322 0.000 1.104 247 F CB 0.743 39.057 39.000 -1.143 0.000 1.122 247 F HN 0.542 nan 8.300 nan 0.000 0.483 248 C N 6.502 125.339 119.300 -0.772 0.000 2.345 248 C HA 0.277 4.736 4.460 -0.002 0.000 0.323 248 C C 1.002 175.386 174.990 -1.010 0.000 1.276 248 C CA -0.896 57.712 59.018 -0.683 0.000 1.543 248 C CB 0.904 28.434 27.740 -0.349 0.000 2.211 248 C HN 0.839 nan 8.230 nan 0.000 0.493 249 N N 0.954 119.181 118.700 -0.789 0.000 2.370 249 N HA -0.022 4.717 4.740 -0.002 0.000 0.198 249 N C -0.009 175.323 175.510 -0.295 0.000 1.156 249 N CA 0.242 52.932 53.050 -0.600 0.000 0.839 249 N CB 0.174 38.493 38.487 -0.280 0.000 0.989 249 N HN 0.720 nan 8.380 nan 0.000 0.468 250 S N -0.823 114.716 115.700 -0.269 0.000 2.541 250 S HA 0.225 4.694 4.470 -0.002 0.000 0.271 250 S C 0.260 174.771 174.600 -0.147 0.000 1.133 250 S CA -0.627 57.479 58.200 -0.157 0.000 0.876 250 S CB 1.565 64.704 63.200 -0.102 0.000 1.105 250 S HN 0.107 nan 8.310 nan 0.000 0.470 251 D N 2.219 122.562 120.400 -0.095 0.000 2.219 251 D HA -0.090 4.549 4.640 -0.002 0.000 0.205 251 D C 1.428 177.686 176.300 -0.071 0.000 0.970 251 D CA 1.124 55.081 54.000 -0.072 0.000 0.851 251 D CB -0.524 40.259 40.800 -0.027 0.000 0.943 251 D HN 0.414 nan 8.370 nan 0.000 0.488 252 S N 0.629 116.283 115.700 -0.076 0.000 2.368 252 S HA -0.045 4.424 4.470 -0.002 0.000 0.225 252 S C 2.200 176.753 174.600 -0.078 0.000 1.030 252 S CA 0.417 58.567 58.200 -0.083 0.000 0.999 252 S CB -0.209 62.944 63.200 -0.079 0.000 0.844 252 S HN 0.296 nan 8.310 nan 0.000 0.459 253 I N 1.586 122.102 120.570 -0.090 0.000 2.179 253 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 253 I C 2.686 178.748 176.117 -0.091 0.000 1.088 253 I CA 1.187 62.429 61.300 -0.097 0.000 1.357 253 I CB -0.473 37.452 38.000 -0.125 0.000 1.051 253 I HN 0.275 nan 8.210 nan 0.000 0.409 254 A N 0.748 123.509 122.820 -0.100 0.000 1.933 254 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 254 A C 2.278 179.834 177.584 -0.047 0.000 1.175 254 A CA 1.391 53.380 52.037 -0.080 0.000 0.628 254 A CB -0.809 18.141 19.000 -0.084 0.000 0.814 254 A HN 0.398 nan 8.150 nan 0.000 0.444 255 L N -0.859 120.340 121.223 -0.041 0.000 2.093 255 L HA -0.108 4.230 4.340 -0.002 0.000 0.208 255 L C 2.817 179.676 176.870 -0.019 0.000 1.085 255 L CA 1.027 55.855 54.840 -0.020 0.000 0.755 255 L CB -0.757 41.286 42.059 -0.026 0.000 0.904 255 L HN 0.491 nan 8.230 nan 0.000 0.435 256 G N -0.445 108.337 108.800 -0.031 0.000 2.402 256 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.216 256 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.216 256 G C 1.605 176.490 174.900 -0.024 0.000 1.162 256 G CA 0.792 45.879 45.100 -0.022 0.000 0.777 256 G HN 0.163 nan 8.290 nan 0.000 0.539 257 V N 1.171 121.062 119.914 -0.038 0.000 2.287 257 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 257 V C 2.781 178.861 176.094 -0.023 0.000 1.053 257 V CA 1.740 64.017 62.300 -0.038 0.000 1.027 257 V CB -0.403 31.389 31.823 -0.051 0.000 0.646 257 V HN 0.386 nan 8.190 nan 0.000 0.447 258 I N -0.091 120.470 120.570 -0.015 0.000 2.361 258 I HA -0.225 3.944 4.170 -0.002 0.000 0.251 258 I C 2.694 178.813 176.117 0.003 0.000 1.133 258 I CA 1.544 62.842 61.300 -0.003 0.000 1.413 258 I CB -0.393 37.610 38.000 0.005 0.000 1.073 258 I HN 0.325 nan 8.210 nan 0.000 0.424 259 S N 0.434 116.137 115.700 0.004 0.000 2.365 259 S HA -0.179 4.290 4.470 -0.002 0.000 0.225 259 S C 2.090 176.694 174.600 0.006 0.000 1.039 259 S CA 1.908 60.114 58.200 0.009 0.000 1.033 259 S CB -0.259 62.948 63.200 0.012 0.000 0.887 259 S HN 0.251 nan 8.310 nan 0.000 0.447 260 V N 2.146 122.060 119.914 0.000 0.000 2.323 260 V HA -0.075 4.043 4.120 -0.002 0.000 0.244 260 V C 2.430 178.522 176.094 -0.004 0.000 1.041 260 V CA 1.718 64.017 62.300 -0.002 0.000 1.025 260 V CB -0.727 31.090 31.823 -0.010 0.000 0.656 260 V HN 0.484 nan 8.190 nan 0.000 0.451 261 L N 0.318 121.537 121.223 -0.006 0.000 2.079 261 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 261 L C 2.461 179.332 176.870 0.002 0.000 1.081 261 L CA 1.486 56.323 54.840 -0.005 0.000 0.752 261 L CB -0.873 41.181 42.059 -0.007 0.000 0.896 261 L HN 0.394 nan 8.230 nan 0.000 0.433 262 N N 0.483 119.187 118.700 0.006 0.000 2.084 262 N HA -0.152 4.587 4.740 -0.002 0.000 0.190 262 N C 1.786 177.301 175.510 0.009 0.000 1.030 262 N CA 1.195 54.252 53.050 0.010 0.000 0.849 262 N CB -0.165 38.331 38.487 0.014 0.000 1.012 262 N HN 0.296 nan 8.380 nan 0.000 0.423 263 K N 0.597 121.001 120.400 0.008 0.000 2.063 263 K HA -0.019 4.300 4.320 -0.002 0.000 0.208 263 K C 1.577 178.180 176.600 0.005 0.000 1.048 263 K CA 1.030 57.321 56.287 0.007 0.000 0.928 263 K CB -0.031 32.473 32.500 0.007 0.000 0.713 263 K HN 0.176 nan 8.250 nan 0.000 0.442 264 R N 0.662 121.164 120.500 0.003 0.000 2.310 264 R HA 0.041 4.380 4.340 -0.002 0.000 0.202 264 R C -0.106 176.196 176.300 0.003 0.000 0.933 264 R CA 0.122 56.223 56.100 0.002 0.000 1.054 264 R CB 0.203 30.502 30.300 -0.002 0.000 0.985 264 R HN 0.267 nan 8.270 nan 0.000 0.489 265 Q N -0.063 119.741 119.800 0.005 0.000 2.475 265 Q HA -0.192 4.147 4.340 -0.002 0.000 0.280 265 Q C -0.735 175.270 176.000 0.007 0.000 1.234 265 Q CA 0.607 56.414 55.803 0.007 0.000 0.873 265 Q CB -2.029 26.714 28.738 0.007 0.000 1.256 265 Q HN 0.390 nan 8.270 nan 0.000 0.475 266 I N 0.970 121.543 120.570 0.005 0.000 2.395 266 I HA 0.101 4.270 4.170 -0.002 0.000 0.289 266 I C 0.649 176.772 176.117 0.010 0.000 1.023 266 I CA 0.075 61.377 61.300 0.005 0.000 1.350 266 I CB 1.530 39.529 38.000 -0.003 0.000 1.409 266 I HN -0.001 nan 8.210 nan 0.000 0.507 267 S N 6.999 122.708 115.700 0.015 0.000 2.505 267 S HA 0.468 4.937 4.470 -0.002 0.000 0.276 267 S C -0.125 174.492 174.600 0.029 0.000 1.274 267 S CA -0.333 57.881 58.200 0.023 0.000 1.053 267 S CB 0.218 63.433 63.200 0.026 0.000 0.919 267 S HN 0.302 nan 8.310 nan 0.000 0.490 268 I N 5.343 125.931 120.570 0.031 0.000 2.378 268 I HA 0.303 4.472 4.170 -0.002 0.000 0.291 268 I C -1.365 174.782 176.117 0.050 0.000 0.992 268 I CA -1.840 59.484 61.300 0.040 0.000 1.154 268 I CB 1.909 39.928 38.000 0.032 0.000 1.315 268 I HN 0.477 nan 8.210 nan 0.000 0.448 269 P HA 0.090 nan 4.420 nan 0.000 0.255 269 P C 0.296 177.661 177.300 0.108 0.000 1.248 269 P CA 0.330 63.488 63.100 0.096 0.000 0.807 269 P CB 0.418 32.196 31.700 0.130 0.000 1.150 270 D N 1.006 121.454 120.400 0.079 0.000 2.097 270 D HA -0.137 4.502 4.640 -0.002 0.000 0.195 270 D C 1.314 177.659 176.300 0.076 0.000 0.989 270 D CA 1.273 55.318 54.000 0.076 0.000 0.827 270 D CB -0.179 40.651 40.800 0.050 0.000 0.966 270 D HN 0.200 nan 8.370 nan 0.000 0.456 271 D N -0.291 120.141 120.400 0.053 0.000 2.216 271 D HA 0.131 4.770 4.640 -0.002 0.000 0.208 271 D C 0.737 177.055 176.300 0.030 0.000 0.960 271 D CA 0.438 54.462 54.000 0.040 0.000 0.861 271 D CB 1.200 42.012 40.800 0.020 0.000 0.985 271 D HN 0.234 nan 8.370 nan 0.000 0.493 272 I N 0.577 121.159 120.570 0.019 0.000 2.607 272 I HA 0.201 4.370 4.170 -0.002 0.000 0.290 272 I C -0.596 175.517 176.117 -0.007 0.000 1.129 272 I CA -0.670 60.614 61.300 -0.028 0.000 1.042 272 I CB 3.139 41.111 38.000 -0.047 0.000 1.242 272 I HN -0.287 nan 8.210 nan 0.000 0.421 273 E N 6.359 126.521 120.200 -0.063 0.000 2.166 273 E HA 0.647 4.996 4.350 -0.002 0.000 0.275 273 E C -1.371 175.286 176.600 0.095 0.000 0.941 273 E CA -0.605 55.822 56.400 0.045 0.000 0.784 273 E CB 1.812 31.595 29.700 0.138 0.000 1.115 273 E HN 0.436 nan 8.360 nan 0.000 0.399 274 I N 3.619 124.275 120.570 0.143 0.000 2.530 274 I HA 0.392 4.560 4.170 -0.002 0.000 0.297 274 I C -0.820 175.394 176.117 0.161 0.000 1.011 274 I CA -1.062 60.328 61.300 0.149 0.000 1.107 274 I CB 1.972 39.996 38.000 0.041 0.000 1.285 274 I HN 0.251 nan 8.210 nan 0.000 0.436 275 V N 4.458 124.474 119.914 0.169 0.000 2.588 275 V HA 0.811 4.930 4.120 -0.002 0.000 0.304 275 V C -0.230 175.841 176.094 -0.038 0.000 1.042 275 V CA -0.460 61.853 62.300 0.022 0.000 0.877 275 V CB 1.741 33.498 31.823 -0.110 0.000 0.996 275 V HN 0.863 nan 8.190 nan 0.000 0.425 276 A N 4.784 127.551 122.820 -0.089 0.000 2.413 276 A HA 0.878 5.197 4.320 -0.002 0.000 0.307 276 A C -0.866 176.631 177.584 -0.145 0.000 1.087 276 A CA -0.713 51.199 52.037 -0.209 0.000 0.750 276 A CB 1.287 20.191 19.000 -0.160 0.000 1.296 276 A HN 0.612 nan 8.150 nan 0.000 0.423 277 I N 2.283 122.727 120.570 -0.210 0.000 2.416 277 I HA 0.277 4.446 4.170 -0.002 0.000 0.288 277 I C 1.173 177.257 176.117 -0.056 0.000 1.051 277 I CA 0.469 61.722 61.300 -0.079 0.000 1.375 277 I CB 0.266 38.227 38.000 -0.066 0.000 1.407 277 I HN 0.759 nan 8.210 nan 0.000 0.516 281 D N 1.204 121.722 120.400 0.196 0.000 2.662 281 D HA -0.065 4.574 4.640 -0.002 0.000 0.233 281 D C 1.074 177.467 176.300 0.154 0.000 1.129 281 D CA 0.651 54.757 54.000 0.176 0.000 0.851 281 D CB 0.560 41.491 40.800 0.219 0.000 1.152 281 D HN 0.339 nan 8.370 nan 0.000 0.507 282 R N 3.010 123.548 120.500 0.063 0.000 2.170 282 R HA -0.183 4.156 4.340 -0.002 0.000 0.242 282 R C 1.728 178.022 176.300 -0.011 0.000 1.145 282 R CA 1.179 57.292 56.100 0.021 0.000 0.984 282 R CB 0.063 30.356 30.300 -0.013 0.000 0.869 282 R HN 0.623 nan 8.270 nan 0.000 0.455 283 E N -0.480 119.704 120.200 -0.026 0.000 2.204 283 E HA -0.180 4.169 4.350 -0.002 0.000 0.194 283 E C 1.418 178.011 176.600 -0.010 0.000 0.989 283 E CA 0.942 57.322 56.400 -0.032 0.000 0.824 283 E CB -0.029 29.674 29.700 0.006 0.000 0.756 283 E HN 0.425 nan 8.360 nan 0.000 0.477 284 Y N 0.586 120.930 120.300 0.073 0.000 2.224 284 Y HA -0.193 4.356 4.550 -0.002 0.000 0.289 284 Y C 2.870 178.792 175.900 0.037 0.000 1.146 284 Y CA 1.704 59.845 58.100 0.068 0.000 1.182 284 Y CB -0.511 37.973 38.460 0.040 0.000 0.983 284 Y HN 0.130 nan 8.280 nan 0.000 0.524 285 T N -3.013 111.622 114.554 0.135 0.000 3.067 285 T HA -0.041 4.308 4.350 -0.002 0.000 0.257 285 T C 1.619 176.283 174.700 -0.059 0.000 1.105 285 T CA 0.782 62.906 62.100 0.041 0.000 1.104 285 T CB -0.105 68.773 68.868 0.017 0.000 0.925 285 T HN 0.407 nan 8.240 nan 0.000 0.498 286 E N 0.403 120.498 120.200 -0.175 0.000 2.072 286 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 286 E C 0.352 176.640 176.600 -0.520 0.000 0.985 286 E CA 0.999 57.112 56.400 -0.478 0.000 0.801 286 E CB -0.033 29.150 29.700 -0.862 0.000 0.750 286 E HN 0.636 nan 8.360 nan 0.000 0.452 287 F N 0.399 120.352 119.950 0.004 0.000 2.683 287 F HA 0.204 4.730 4.527 -0.002 0.000 0.306 287 F C 0.562 176.375 175.800 0.022 0.000 1.102 287 F CA -0.506 57.496 58.000 0.002 0.000 1.244 287 F CB 0.379 39.366 39.000 -0.021 0.000 1.029 287 F HN -0.121 nan 8.300 nan 0.000 0.545 288 S N -0.772 115.022 115.700 0.158 0.000 2.596 288 S HA 0.261 4.730 4.470 -0.002 0.000 0.260 288 S C 0.358 175.015 174.600 0.095 0.000 1.336 288 S CA -0.415 57.859 58.200 0.124 0.000 0.993 288 S CB 0.704 63.959 63.200 0.092 0.000 0.923 288 S HN 0.111 nan 8.310 nan 0.000 0.567 289 T N 3.612 118.211 114.554 0.075 0.000 2.874 289 T HA 0.490 4.839 4.350 -0.002 0.000 0.321 289 T C -2.288 172.438 174.700 0.043 0.000 1.075 289 T CA -0.946 61.189 62.100 0.058 0.000 0.966 289 T CB 0.995 69.894 68.868 0.052 0.000 1.001 289 T HN 0.571 nan 8.240 nan 0.000 0.476 290 P HA 0.445 nan 4.420 nan 0.000 0.280 290 P C -2.974 174.347 177.300 0.035 0.000 1.272 290 P CA -2.298 60.826 63.100 0.040 0.000 0.819 290 P CB 0.051 31.772 31.700 0.034 0.000 1.122 291 P HA 0.031 nan 4.420 nan 0.000 0.266 291 P C -0.588 176.711 177.300 -0.002 0.000 1.195 291 P CA 0.401 63.499 63.100 -0.004 0.000 0.768 291 P CB 0.220 31.899 31.700 -0.035 0.000 0.838 292 V N 3.836 123.744 119.914 -0.010 0.000 2.398 292 V HA 0.199 4.318 4.120 -0.002 0.000 0.286 292 V C 0.508 176.591 176.094 -0.019 0.000 1.026 292 V CA -0.338 61.959 62.300 -0.006 0.000 0.868 292 V CB 1.421 33.240 31.823 -0.006 0.000 0.982 292 V HN 0.484 nan 8.190 nan 0.000 0.443 293 T N 7.099 121.647 114.554 -0.010 0.000 2.888 293 T HA 0.441 4.790 4.350 -0.002 0.000 0.301 293 T C -0.035 174.649 174.700 -0.027 0.000 1.001 293 T CA 0.458 62.546 62.100 -0.020 0.000 1.147 293 T CB -0.071 68.788 68.868 -0.014 0.000 0.931 293 T HN 0.646 nan 8.240 nan 0.000 0.541 294 I N -0.327 120.226 120.570 -0.028 0.000 2.892 294 I HA 0.788 4.957 4.170 -0.002 0.000 0.306 294 I C -1.055 175.055 176.117 -0.011 0.000 1.078 294 I CA -1.443 59.843 61.300 -0.023 0.000 1.032 294 I CB 2.161 40.148 38.000 -0.022 0.000 1.229 294 I HN 0.189 nan 8.210 nan 0.000 0.435 295 V N 2.843 122.761 119.914 0.006 0.000 2.328 295 V HA 0.312 4.431 4.120 -0.002 0.000 0.278 295 V C -0.621 175.487 176.094 0.024 0.000 1.021 295 V CA -0.134 62.179 62.300 0.022 0.000 0.838 295 V CB 0.839 32.690 31.823 0.047 0.000 0.999 295 V HN 0.759 nan 8.190 nan 0.000 0.447 296 D N 3.877 124.290 120.400 0.021 0.000 2.177 296 D HA 0.441 5.079 4.640 -0.002 0.000 0.247 296 D C -0.168 176.148 176.300 0.027 0.000 1.063 296 D CA -0.333 53.678 54.000 0.019 0.000 0.867 296 D CB 1.253 42.059 40.800 0.011 0.000 1.168 296 D HN 0.465 nan 8.370 nan 0.000 0.445 297 I N 5.408 125.995 120.570 0.028 0.000 2.322 297 I HA 0.201 4.370 4.170 -0.002 0.000 0.292 297 I C -1.698 174.412 176.117 -0.011 0.000 1.060 297 I CA -1.723 59.592 61.300 0.025 0.000 1.309 297 I CB 1.182 39.217 38.000 0.058 0.000 1.415 297 I HN 0.266 nan 8.210 nan 0.000 0.492 298 P HA 0.171 nan 4.420 nan 0.000 0.230 298 P C 0.851 178.033 177.300 -0.197 0.000 1.791 298 P CA 0.070 63.114 63.100 -0.092 0.000 1.020 298 P CB 0.075 31.754 31.700 -0.034 0.000 1.977 299 I N 0.592 121.074 120.570 -0.147 0.000 2.226 299 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 299 I C 2.094 178.026 176.117 -0.309 0.000 1.100 299 I CA 1.542 62.699 61.300 -0.237 0.000 1.374 299 I CB -0.354 37.465 38.000 -0.301 0.000 1.057 299 I HN 0.099 nan 8.210 nan 0.000 0.413 300 E N 0.598 120.678 120.200 -0.199 0.000 2.038 300 E HA -0.147 4.201 4.350 -0.002 0.000 0.195 300 E C 1.085 177.609 176.600 -0.126 0.000 1.000 300 E CA 0.916 57.228 56.400 -0.147 0.000 0.803 300 E CB -0.163 29.493 29.700 -0.074 0.000 0.750 300 E HN 0.345 nan 8.360 nan 0.000 0.448 304 G N 0.133 108.937 108.800 0.007 0.000 2.418 304 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.217 304 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.217 304 G C 1.393 176.327 174.900 0.058 0.000 1.158 304 G CA 2.315 47.431 45.100 0.027 0.000 0.771 304 G HN 0.470 nan 8.290 nan 0.000 0.545 305 T N 0.317 114.929 114.554 0.096 0.000 2.833 305 T HA -0.157 4.192 4.350 -0.002 0.000 0.269 305 T C 2.457 177.219 174.700 0.102 0.000 1.054 305 T CA 1.144 63.327 62.100 0.137 0.000 1.135 305 T CB -0.451 68.587 68.868 0.284 0.000 0.869 305 T HN 0.359 nan 8.240 nan 0.000 0.466 306 C N 1.143 120.505 119.300 0.104 0.000 2.398 306 C HA -0.074 4.384 4.460 -0.002 0.000 0.276 306 C C 2.625 177.637 174.990 0.038 0.000 1.222 306 C CA 0.350 59.429 59.018 0.103 0.000 1.746 306 C CB -1.291 26.553 27.740 0.174 0.000 2.039 306 C HN 0.560 nan 8.230 nan 0.000 0.470 307 I N 0.761 121.334 120.570 0.006 0.000 2.208 307 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 307 I C 2.531 178.612 176.117 -0.059 0.000 1.097 307 I CA 1.563 62.816 61.300 -0.078 0.000 1.363 307 I CB -0.637 37.324 38.000 -0.066 0.000 1.051 307 I HN 0.308 nan 8.210 nan 0.000 0.413 308 S N 1.046 116.750 115.700 0.007 0.000 2.359 308 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 308 S C 2.015 176.632 174.600 0.027 0.000 1.035 308 S CA 1.306 59.523 58.200 0.029 0.000 1.018 308 S CB -0.389 62.839 63.200 0.046 0.000 0.876 308 S HN 0.342 nan 8.310 nan 0.000 0.448 309 L N 0.943 122.185 121.223 0.033 0.000 2.017 309 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 309 L C 2.426 179.310 176.870 0.024 0.000 1.073 309 L CA 1.030 55.893 54.840 0.038 0.000 0.745 309 L CB -0.860 41.232 42.059 0.054 0.000 0.894 309 L HN 0.207 nan 8.230 nan 0.000 0.432 310 V N 0.345 120.253 119.914 -0.011 0.000 2.252 310 V HA -0.367 3.752 4.120 -0.002 0.000 0.249 310 V C 2.554 178.637 176.094 -0.020 0.000 1.056 310 V CA 2.330 64.603 62.300 -0.045 0.000 1.022 310 V CB -0.482 31.245 31.823 -0.160 0.000 0.641 310 V HN 0.552 nan 8.190 nan 0.000 0.445 311 E N 0.018 120.204 120.200 -0.023 0.000 2.058 311 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 311 E C 2.209 178.872 176.600 0.104 0.000 0.997 311 E CA 1.713 58.183 56.400 0.117 0.000 0.801 311 E CB -0.121 29.675 29.700 0.160 0.000 0.746 311 E HN 0.587 nan 8.360 nan 0.000 0.450 312 K N -0.061 120.379 120.400 0.067 0.000 2.155 312 K HA -0.057 4.262 4.320 -0.002 0.000 0.203 312 K C 2.206 178.839 176.600 0.055 0.000 1.052 312 K CA 0.870 57.192 56.287 0.058 0.000 0.948 312 K CB 0.007 32.534 32.500 0.045 0.000 0.728 312 K HN 0.197 nan 8.250 nan 0.000 0.448 313 L N 0.699 121.955 121.223 0.055 0.000 2.044 313 L HA -0.165 4.174 4.340 -0.002 0.000 0.205 313 L C 2.158 179.068 176.870 0.066 0.000 1.075 313 L CA 0.665 55.538 54.840 0.056 0.000 0.747 313 L CB -0.305 41.788 42.059 0.058 0.000 0.903 313 L HN 0.129 nan 8.230 nan 0.000 0.435 314 I N 0.110 120.731 120.570 0.085 0.000 2.179 314 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 314 I C 2.083 178.252 176.117 0.087 0.000 1.088 314 I CA 1.498 62.859 61.300 0.102 0.000 1.357 314 I CB -1.409 36.685 38.000 0.157 0.000 1.051 314 I HN 0.332 nan 8.210 nan 0.000 0.409 315 N N 1.256 120.008 118.700 0.087 0.000 2.550 315 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 315 N C 0.334 175.874 175.510 0.050 0.000 1.110 315 N CA 0.188 53.278 53.050 0.067 0.000 0.912 315 N CB 0.090 38.618 38.487 0.068 0.000 0.968 315 N HN 0.108 nan 8.380 nan 0.000 0.448 316 R N -0.466 120.063 120.500 0.048 0.000 3.875 316 R HA -0.178 4.161 4.340 -0.002 0.000 0.321 316 R C -0.227 176.090 176.300 0.030 0.000 1.196 316 R CA 0.991 57.113 56.100 0.036 0.000 0.868 316 R CB -2.383 27.935 30.300 0.031 0.000 1.333 316 R HN 0.452 nan 8.270 nan 0.000 0.522 317 D N 0.791 121.210 120.400 0.033 0.000 2.117 317 D HA -0.017 4.622 4.640 -0.002 0.000 0.198 317 D C 1.538 177.851 176.300 0.022 0.000 0.982 317 D CA 1.701 55.717 54.000 0.026 0.000 0.828 317 D CB 0.083 40.900 40.800 0.029 0.000 0.967 317 D HN 0.597 nan 8.370 nan 0.000 0.464 318 I N -2.042 118.544 120.570 0.025 0.000 3.023 318 I HA 0.659 4.828 4.170 -0.002 0.000 0.312 318 I C -0.405 175.724 176.117 0.020 0.000 1.056 318 I CA -1.009 60.304 61.300 0.021 0.000 1.033 318 I CB 2.417 40.431 38.000 0.023 0.000 1.233 318 I HN -0.369 nan 8.210 nan 0.000 0.462 319 E N 1.566 121.774 120.200 0.014 0.000 2.392 319 E HA 0.459 4.808 4.350 -0.002 0.000 0.269 319 E C -1.607 174.996 176.600 0.006 0.000 0.924 319 E CA -0.761 55.643 56.400 0.008 0.000 0.784 319 E CB 1.644 31.344 29.700 -0.001 0.000 1.292 319 E HN 0.645 nan 8.360 nan 0.000 0.447 320 N N 2.539 121.235 118.700 -0.006 0.000 2.479 320 N HA 0.400 5.139 4.740 -0.002 0.000 0.285 320 N C -2.315 173.175 175.510 -0.034 0.000 1.075 320 N CA -1.212 51.829 53.050 -0.014 0.000 0.967 320 N CB 1.220 39.684 38.487 -0.038 0.000 1.137 320 N HN 0.358 nan 8.380 nan 0.000 0.472 321 P HA 0.230 nan 4.420 nan 0.000 0.293 321 P C -0.752 176.556 177.300 0.013 0.000 1.300 321 P CA -0.241 62.862 63.100 0.005 0.000 0.792 321 P CB 0.847 32.551 31.700 0.007 0.000 0.925 322 T N 2.065 116.635 114.554 0.027 0.000 2.795 322 T HA 0.396 4.745 4.350 -0.002 0.000 0.282 322 T C -0.122 174.598 174.700 0.033 0.000 0.980 322 T CA -0.105 62.010 62.100 0.025 0.000 1.012 322 T CB 0.393 69.276 68.868 0.026 0.000 0.936 322 T HN 0.234 nan 8.240 nan 0.000 0.457 323 S N 3.815 119.529 115.700 0.023 0.000 2.774 323 S HA 0.431 4.900 4.470 -0.002 0.000 0.297 323 S C -0.447 174.164 174.600 0.017 0.000 1.143 323 S CA -0.792 57.423 58.200 0.026 0.000 1.090 323 S CB 0.421 63.633 63.200 0.020 0.000 1.019 323 S HN 0.469 nan 8.310 nan 0.000 0.482 324 I N 3.438 124.028 120.570 0.033 0.000 2.331 324 I HA 0.395 4.564 4.170 -0.002 0.000 0.292 324 I C -0.335 175.818 176.117 0.060 0.000 0.998 324 I CA -0.958 60.358 61.300 0.025 0.000 1.267 324 I CB 0.891 38.935 38.000 0.072 0.000 1.386 324 I HN 0.458 nan 8.210 nan 0.000 0.476 325 L N 7.763 128.985 121.223 -0.002 0.000 2.294 325 L HA 0.518 4.857 4.340 -0.002 0.000 0.283 325 L C -0.785 176.084 176.870 -0.002 0.000 1.015 325 L CA -0.066 54.797 54.840 0.038 0.000 0.831 325 L CB 0.699 42.763 42.059 0.007 0.000 1.217 325 L HN 0.244 nan 8.230 nan 0.000 0.420 326 F N 2.148 122.065 119.950 -0.056 0.000 2.370 326 F HA 0.264 4.790 4.527 -0.002 0.000 0.324 326 F C 0.609 176.394 175.800 -0.025 0.000 1.116 326 F CA -0.325 57.649 58.000 -0.043 0.000 1.123 326 F CB 1.017 39.983 39.000 -0.058 0.000 1.238 326 F HN 0.503 nan 8.300 nan 0.000 0.536 327 D N 0.836 121.320 120.400 0.140 0.000 2.249 327 D HA 0.341 4.980 4.640 -0.002 0.000 0.246 327 D C -0.089 176.287 176.300 0.127 0.000 1.114 327 D CA -0.264 53.794 54.000 0.096 0.000 0.854 327 D CB 1.137 41.963 40.800 0.044 0.000 1.132 327 D HN 0.628 nan 8.370 nan 0.000 0.461 328 G N 4.242 113.098 108.800 0.094 0.000 2.356 328 G HA2 0.343 4.302 3.960 -0.002 0.000 0.300 328 G HA3 0.343 4.302 3.960 -0.002 0.000 0.300 328 G C -2.382 172.550 174.900 0.053 0.000 1.107 328 G CA -1.164 43.981 45.100 0.074 0.000 0.960 328 G HN 0.443 nan 8.290 nan 0.000 0.418 329 P HA 0.133 nan 4.420 nan 0.000 0.275 329 P C -0.199 177.111 177.300 0.017 0.000 1.227 329 P CA -0.674 62.444 63.100 0.030 0.000 0.781 329 P CB 1.920 33.636 31.700 0.028 0.000 0.906 330 L N 4.600 125.828 121.223 0.008 0.000 2.361 330 L HA 0.263 4.602 4.340 -0.002 0.000 0.278 330 L C -0.290 176.575 176.870 -0.009 0.000 1.113 330 L CA 0.172 55.010 54.840 -0.004 0.000 0.849 330 L CB -0.517 41.535 42.059 -0.013 0.000 1.155 330 L HN 0.225 nan 8.230 nan 0.000 0.452 331 I N 6.975 127.537 120.570 -0.015 0.000 2.371 331 I HA 0.224 4.393 4.170 -0.002 0.000 0.282 331 I C -0.481 175.619 176.117 -0.028 0.000 1.031 331 I CA -0.539 60.748 61.300 -0.022 0.000 1.180 331 I CB 0.847 38.831 38.000 -0.028 0.000 1.336 331 I HN 0.489 nan 8.210 nan 0.000 0.467 332 L N 6.296 127.504 121.223 -0.024 0.000 2.410 332 L HA 0.277 4.616 4.340 -0.002 0.000 0.273 332 L C 0.191 177.044 176.870 -0.028 0.000 1.144 332 L CA -0.129 54.699 54.840 -0.020 0.000 0.863 332 L CB 0.141 42.194 42.059 -0.010 0.000 1.140 332 L HN 0.513 nan 8.230 nan 0.000 0.463 333 R N 2.819 123.304 120.500 -0.026 0.000 2.589 333 R HA 0.642 4.981 4.340 -0.002 0.000 0.293 333 R C -0.603 175.691 176.300 -0.011 0.000 0.963 333 R CA -0.639 55.439 56.100 -0.036 0.000 0.905 333 R CB 1.427 31.698 30.300 -0.049 0.000 1.144 333 R HN 0.689 nan 8.270 nan 0.000 0.459 334 N N 0.000 118.694 118.700 -0.010 0.000 1.763 334 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 334 N CA 0.000 53.055 53.050 0.009 0.000 0.885 334 N CB 0.000 38.501 38.487 0.023 0.000 1.341 334 N HN 0.000 nan 8.380 nan 0.000 0.667