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 2qnr_1_A DATA FIRST_RESID 37 DATA SEQUENCE EFTLXVVGES GLGKSTLINS LFLXXXXXXX XXXXXXXXXX XXXXXXXSTV DATA SEQUENCE EIEXXXVKLR LTVVDTPXXX XXXXXXXXFK TIISYIDEQF ERYLHDESGL DATA SEQUENCE NRRHIIDNRV HCCFYFISPF GHGLKPLDVA FXKAIHNKVN IVPVIAKADT DATA SEQUENCE LTLKERERLK KRILDEIEEH NIKIYHLPXX XXXXXXXFKE QTRLLKASIP DATA SEQUENCE FSVVGSNQLI EXXXXXVRGR LYPWGVVEVE NPEHNDFLKL RTXLITHXQD DATA SEQUENCE LQEVTQDLHY ENFRSERLKR 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.705 176.600 0.174 0.000 1.382 37 E CA 0.000 56.460 56.400 0.100 0.000 0.976 37 E CB 0.000 29.746 29.700 0.076 0.000 0.812 38 F N 1.064 121.035 119.950 0.036 0.000 2.591 38 F HA 0.780 5.307 4.527 0.001 0.000 0.309 38 F C -0.601 175.287 175.800 0.146 0.000 1.098 38 F CA -0.379 57.676 58.000 0.091 0.000 0.937 38 F CB 2.624 41.620 39.000 -0.008 0.000 1.250 38 F HN 0.213 nan 8.300 nan 0.000 0.447 39 T N 6.615 120.997 114.554 -0.286 0.000 2.879 39 T HA 0.627 4.978 4.350 0.001 0.000 0.290 39 T C -1.434 173.012 174.700 -0.423 0.000 0.993 39 T CA -0.441 61.493 62.100 -0.277 0.000 0.975 39 T CB 1.538 70.225 68.868 -0.302 0.000 0.981 39 T HN 0.561 nan 8.240 nan 0.000 0.439 43 V N 2.044 121.937 119.914 -0.036 0.000 2.962 43 V HA 1.097 5.218 4.120 0.001 0.000 0.313 43 V C 0.446 176.345 176.094 -0.325 0.000 1.099 43 V CA 0.251 62.459 62.300 -0.153 0.000 0.971 43 V CB 1.974 33.753 31.823 -0.072 0.000 1.028 43 V HN 1.625 nan 8.190 nan 0.000 0.430 44 G N 1.568 110.177 108.800 -0.319 0.000 2.350 44 G HA2 0.229 4.190 3.960 0.001 0.000 0.305 44 G HA3 0.229 4.190 3.960 0.001 0.000 0.305 44 G C -1.072 173.734 174.900 -0.157 0.000 1.479 44 G CA -0.937 43.981 45.100 -0.303 0.000 0.949 44 G HN 0.692 nan 8.290 nan 0.000 0.651 45 E N 0.130 120.277 120.200 -0.090 0.000 2.604 45 E HA 0.203 4.553 4.350 0.001 0.000 0.267 45 E C 1.002 177.557 176.600 -0.075 0.000 0.970 45 E CA 0.876 57.245 56.400 -0.052 0.000 0.956 45 E CB 0.464 30.151 29.700 -0.021 0.000 0.939 45 E HN 0.612 nan 8.360 nan 0.000 0.465 46 S N 1.964 117.629 115.700 -0.060 0.000 2.560 46 S HA 0.263 4.734 4.470 0.001 0.000 0.284 46 S C 0.933 175.501 174.600 -0.053 0.000 1.327 46 S CA 0.556 58.718 58.200 -0.062 0.000 1.055 46 S CB 0.501 63.675 63.200 -0.043 0.000 0.868 46 S HN 0.808 nan 8.310 nan 0.000 0.506 47 G N 3.222 111.985 108.800 -0.060 0.000 2.141 47 G HA2 -0.176 3.784 3.960 0.001 0.000 0.242 47 G HA3 -0.176 3.784 3.960 0.001 0.000 0.242 47 G C 0.306 175.172 174.900 -0.056 0.000 0.982 47 G CA 0.323 45.395 45.100 -0.047 0.000 0.662 47 G HN 0.773 nan 8.290 nan 0.000 0.527 48 L N 0.240 121.423 121.223 -0.067 0.000 2.791 48 L HA 0.448 4.788 4.340 0.001 0.000 0.239 48 L C 1.910 178.790 176.870 0.017 0.000 1.203 48 L CA 0.453 55.281 54.840 -0.021 0.000 1.002 48 L CB -0.039 42.042 42.059 0.038 0.000 1.295 48 L HN 0.895 nan 8.230 nan 0.000 0.504 49 G N 0.345 109.121 108.800 -0.039 0.000 2.147 49 G HA2 -0.306 3.654 3.960 0.001 0.000 0.244 49 G HA3 -0.306 3.654 3.960 0.001 0.000 0.244 49 G C 1.034 175.876 174.900 -0.096 0.000 1.005 49 G CA 0.501 45.595 45.100 -0.010 0.000 0.713 49 G HN 0.406 nan 8.290 nan 0.000 0.515 50 K N 0.066 120.269 120.400 -0.330 0.000 2.032 50 K HA -0.056 4.264 4.320 0.001 0.000 0.209 50 K C 2.636 179.090 176.600 -0.243 0.000 1.048 50 K CA 1.654 57.575 56.287 -0.609 0.000 0.927 50 K CB -0.287 31.823 32.500 -0.651 0.000 0.712 50 K HN 0.332 nan 8.250 nan 0.000 0.441 51 S N 0.365 115.981 115.700 -0.140 0.000 2.383 51 S HA -0.086 4.384 4.470 0.001 0.000 0.227 51 S C 1.956 176.560 174.600 0.007 0.000 1.026 51 S CA 1.451 59.620 58.200 -0.052 0.000 0.981 51 S CB -0.174 62.997 63.200 -0.048 0.000 0.818 51 S HN 0.346 nan 8.310 nan 0.000 0.472 52 T N 2.231 116.789 114.554 0.007 0.000 2.867 52 T HA 0.024 4.374 4.350 0.001 0.000 0.268 52 T C 1.727 176.477 174.700 0.085 0.000 1.057 52 T CA 0.764 62.884 62.100 0.034 0.000 1.136 52 T CB -0.254 68.626 68.868 0.020 0.000 0.874 52 T HN 0.189 nan 8.240 nan 0.000 0.466 53 L N 0.863 122.169 121.223 0.138 0.000 2.044 53 L HA 0.012 4.353 4.340 0.001 0.000 0.205 53 L C 2.070 179.095 176.870 0.259 0.000 1.075 53 L CA 1.283 56.279 54.840 0.261 0.000 0.747 53 L CB -0.423 41.877 42.059 0.403 0.000 0.903 53 L HN 0.106 nan 8.230 nan 0.000 0.435 54 I N 0.347 121.047 120.570 0.217 0.000 2.163 54 I HA -0.307 3.864 4.170 0.001 0.000 0.243 54 I C 2.162 178.439 176.117 0.266 0.000 1.085 54 I CA 1.308 62.763 61.300 0.258 0.000 1.347 54 I CB -1.742 36.388 38.000 0.216 0.000 1.044 54 I HN 0.401 nan 8.210 nan 0.000 0.408 55 N N 0.595 119.400 118.700 0.176 0.000 2.223 55 N HA -0.113 4.628 4.740 0.001 0.000 0.185 55 N C 2.043 177.630 175.510 0.128 0.000 1.016 55 N CA 1.218 54.358 53.050 0.149 0.000 0.863 55 N CB -0.283 38.252 38.487 0.081 0.000 0.983 55 N HN 0.234 nan 8.380 nan 0.000 0.429 56 S N 0.761 116.533 115.700 0.120 0.000 2.383 56 S HA 0.096 4.567 4.470 0.001 0.000 0.227 56 S C 2.038 176.769 174.600 0.218 0.000 1.026 56 S CA 0.358 58.608 58.200 0.083 0.000 0.981 56 S CB -0.067 63.117 63.200 -0.026 0.000 0.818 56 S HN 0.241 nan 8.310 nan 0.000 0.472 57 L N -0.446 120.877 121.223 0.168 0.000 2.012 57 L HA -0.104 4.237 4.340 0.001 0.000 0.210 57 L C 1.574 178.182 176.870 -0.436 0.000 1.073 57 L CA 1.648 56.337 54.840 -0.251 0.000 0.748 57 L CB -0.388 41.189 42.059 -0.804 0.000 0.891 57 L HN 0.351 nan 8.230 nan 0.000 0.431 58 F N -1.548 118.479 119.950 0.128 0.000 2.704 58 F HA 0.301 4.828 4.527 0.001 0.000 0.304 58 F C 0.755 176.590 175.800 0.058 0.000 1.094 58 F CA -0.554 57.491 58.000 0.075 0.000 1.275 58 F CB 0.263 39.295 39.000 0.054 0.000 1.073 58 F HN -0.159 nan 8.300 nan 0.000 0.586 85 T N 0.929 115.414 114.554 -0.114 0.000 2.842 85 T HA 0.901 5.251 4.350 0.001 0.000 0.308 85 T C 0.180 174.839 174.700 -0.068 0.000 1.041 85 T CA -0.040 61.999 62.100 -0.102 0.000 0.964 85 T CB 0.342 69.156 68.868 -0.089 0.000 0.972 85 T HN 1.700 nan 8.240 nan 0.000 0.460 86 V N 1.156 121.030 119.914 -0.068 0.000 2.617 86 V HA 0.997 5.117 4.120 0.001 0.000 0.298 86 V C 0.214 176.270 176.094 -0.064 0.000 1.048 86 V CA -0.537 61.728 62.300 -0.058 0.000 0.964 86 V CB 1.007 32.798 31.823 -0.053 0.000 1.004 86 V HN 1.109 nan 8.190 nan 0.000 0.466 87 E N 3.450 123.615 120.200 -0.059 0.000 2.518 87 E HA 0.725 5.076 4.350 0.001 0.000 0.240 87 E C -0.683 175.876 176.600 -0.068 0.000 0.996 87 E CA 0.258 56.621 56.400 -0.061 0.000 0.768 87 E CB 0.782 30.458 29.700 -0.040 0.000 1.329 87 E HN 2.385 nan 8.360 nan 0.000 0.408 88 I N -0.453 120.055 120.570 -0.104 0.000 2.783 88 I HA 1.004 5.175 4.170 0.001 0.000 0.312 88 I C 0.545 176.603 176.117 -0.097 0.000 0.988 88 I CA -0.199 61.039 61.300 -0.103 0.000 1.182 88 I CB 0.845 38.759 38.000 -0.142 0.000 1.368 88 I HN 0.970 nan 8.210 nan 0.000 0.511 94 K N 3.319 123.729 120.400 0.016 0.000 2.250 94 K HA 0.662 4.982 4.320 0.001 0.000 0.285 94 K C -0.257 176.360 176.600 0.027 0.000 1.097 94 K CA 0.104 56.397 56.287 0.009 0.000 0.913 94 K CB 1.052 33.563 32.500 0.019 0.000 1.179 94 K HN 0.819 nan 8.250 nan 0.000 0.462 95 L N 2.229 123.434 121.223 -0.031 0.000 2.265 95 L HA 0.417 4.757 4.340 0.001 0.000 0.288 95 L C 0.346 177.179 176.870 -0.062 0.000 1.058 95 L CA -0.847 53.968 54.840 -0.041 0.000 0.809 95 L CB 0.595 42.508 42.059 -0.242 0.000 1.179 95 L HN 0.535 nan 8.230 nan 0.000 0.429 96 R N 3.746 124.234 120.500 -0.020 0.000 2.294 96 R HA 0.862 5.202 4.340 0.001 0.000 0.319 96 R C -0.636 175.626 176.300 -0.064 0.000 0.984 96 R CA -0.466 55.605 56.100 -0.048 0.000 0.861 96 R CB 1.067 31.345 30.300 -0.038 0.000 1.104 96 R HN 0.751 nan 8.270 nan 0.000 0.451 97 L N 1.355 122.530 121.223 -0.081 0.000 2.341 97 L HA 0.582 4.922 4.340 0.001 0.000 0.278 97 L C 0.101 176.916 176.870 -0.092 0.000 1.005 97 L CA -0.560 54.233 54.840 -0.078 0.000 0.818 97 L CB 2.522 44.542 42.059 -0.065 0.000 1.259 97 L HN 0.631 nan 8.230 nan 0.000 0.418 98 T N 2.118 116.606 114.554 -0.111 0.000 3.060 98 T HA 0.358 4.709 4.350 0.001 0.000 0.367 98 T C -0.049 174.563 174.700 -0.145 0.000 1.229 98 T CA -0.424 61.582 62.100 -0.158 0.000 1.104 98 T CB 0.787 69.520 68.868 -0.224 0.000 1.083 98 T HN 0.161 nan 8.240 nan 0.000 0.524 99 V N 3.989 123.827 119.914 -0.127 0.000 2.583 99 V HA 0.543 4.664 4.120 0.001 0.000 0.287 99 V C 0.373 176.382 176.094 -0.141 0.000 1.051 99 V CA -0.556 61.668 62.300 -0.127 0.000 1.010 99 V CB 1.001 32.754 31.823 -0.116 0.000 0.988 99 V HN 0.726 nan 8.190 nan 0.000 0.478 100 V N 0.875 120.704 119.914 -0.140 0.000 2.612 100 V HA 0.581 4.702 4.120 0.001 0.000 0.301 100 V C -0.981 175.039 176.094 -0.123 0.000 1.059 100 V CA -0.925 61.297 62.300 -0.130 0.000 0.886 100 V CB 1.935 33.681 31.823 -0.129 0.000 1.007 100 V HN 0.692 nan 8.190 nan 0.000 0.426 101 D N 3.808 124.144 120.400 -0.106 0.000 2.277 101 D HA 0.375 5.016 4.640 0.001 0.000 0.249 101 D C 0.789 177.049 176.300 -0.067 0.000 1.134 101 D CA 0.188 54.130 54.000 -0.096 0.000 0.863 101 D CB 1.972 42.723 40.800 -0.081 0.000 1.143 101 D HN 0.904 nan 8.370 nan 0.000 0.458 102 T N 0.786 115.303 114.554 -0.061 0.000 2.926 102 T HA 0.240 4.590 4.350 0.001 0.000 0.307 102 T C -1.802 172.891 174.700 -0.013 0.000 1.059 102 T CA -1.301 60.787 62.100 -0.020 0.000 1.122 102 T CB 0.083 68.956 68.868 0.008 0.000 0.972 102 T HN 0.133 nan 8.240 nan 0.000 0.545 116 K N 0.431 120.848 120.400 0.028 0.000 2.442 116 K HA -0.082 4.239 4.320 0.001 0.000 0.198 116 K C 1.486 178.107 176.600 0.034 0.000 1.042 116 K CA 1.972 58.278 56.287 0.032 0.000 0.958 116 K CB -1.557 30.959 32.500 0.027 0.000 0.766 116 K HN 0.711 nan 8.250 nan 0.000 0.474 117 T N -1.422 113.150 114.554 0.029 0.000 3.010 117 T HA 0.126 4.476 4.350 0.001 0.000 0.252 117 T C 2.089 176.820 174.700 0.052 0.000 1.047 117 T CA 0.785 62.907 62.100 0.035 0.000 1.140 117 T CB -0.228 68.651 68.868 0.018 0.000 0.885 117 T HN 0.354 nan 8.240 nan 0.000 0.464 118 I N 1.383 121.974 120.570 0.036 0.000 2.076 118 I HA -0.130 4.041 4.170 0.001 0.000 0.237 118 I C 2.524 178.682 176.117 0.069 0.000 1.059 118 I CA 1.488 62.814 61.300 0.043 0.000 1.317 118 I CB -0.499 37.519 38.000 0.029 0.000 1.037 118 I HN 0.130 nan 8.210 nan 0.000 0.398 119 I N 0.478 121.080 120.570 0.053 0.000 2.121 119 I HA -0.419 3.752 4.170 0.001 0.000 0.243 119 I C 2.610 178.748 176.117 0.035 0.000 1.047 119 I CA 1.890 63.218 61.300 0.047 0.000 1.308 119 I CB -0.405 37.629 38.000 0.057 0.000 1.015 119 I HN 0.253 nan 8.210 nan 0.000 0.410 120 S N -0.706 115.023 115.700 0.048 0.000 2.383 120 S HA -0.209 4.262 4.470 0.001 0.000 0.227 120 S C 1.841 176.443 174.600 0.003 0.000 1.026 120 S CA 1.005 59.225 58.200 0.034 0.000 0.981 120 S CB -0.461 62.765 63.200 0.044 0.000 0.818 120 S HN 0.437 nan 8.310 nan 0.000 0.472 121 Y N 2.384 122.635 120.300 -0.081 0.000 2.128 121 Y HA -0.157 4.393 4.550 0.001 0.000 0.284 121 Y C 1.881 177.659 175.900 -0.204 0.000 1.154 121 Y CA 1.309 59.337 58.100 -0.121 0.000 1.149 121 Y CB -0.416 37.978 38.460 -0.110 0.000 0.976 121 Y HN 0.168 nan 8.280 nan 0.000 0.505 122 I N -0.104 120.380 120.570 -0.143 0.000 2.142 122 I HA -0.327 3.843 4.170 0.001 0.000 0.240 122 I C 2.022 177.753 176.117 -0.643 0.000 1.078 122 I CA 1.719 62.782 61.300 -0.395 0.000 1.343 122 I CB -0.564 37.286 38.000 -0.251 0.000 1.046 122 I HN 0.176 nan 8.210 nan 0.000 0.405 123 D N 0.549 120.748 120.400 -0.335 0.000 2.149 123 D HA -0.232 4.408 4.640 0.001 0.000 0.198 123 D C 2.022 178.161 176.300 -0.269 0.000 0.990 123 D CA 1.241 55.118 54.000 -0.205 0.000 0.839 123 D CB -0.234 40.624 40.800 0.098 0.000 0.948 123 D HN 0.284 nan 8.370 nan 0.000 0.460 124 E N 0.547 120.582 120.200 -0.274 0.000 2.204 124 E HA -0.169 4.182 4.350 0.001 0.000 0.195 124 E C 1.689 178.090 176.600 -0.332 0.000 0.990 124 E CA 1.121 57.374 56.400 -0.244 0.000 0.821 124 E CB -0.039 29.520 29.700 -0.236 0.000 0.750 124 E HN 0.138 nan 8.360 nan 0.000 0.477 125 Q N -0.675 118.804 119.800 -0.535 0.000 2.245 125 Q HA -0.017 4.324 4.340 0.001 0.000 0.201 125 Q C 2.105 177.912 176.000 -0.321 0.000 0.955 125 Q CA 0.903 56.414 55.803 -0.487 0.000 0.870 125 Q CB -0.385 27.969 28.738 -0.639 0.000 0.945 125 Q HN 0.483 nan 8.270 nan 0.000 0.461 126 F N 1.234 120.933 119.950 -0.418 0.000 2.206 126 F HA -0.103 4.424 4.527 0.001 0.000 0.298 126 F C 2.315 177.920 175.800 -0.324 0.000 1.090 126 F CA 0.347 58.020 58.000 -0.545 0.000 1.323 126 F CB 0.141 38.352 39.000 -1.316 0.000 1.028 126 F HN 0.083 nan 8.300 nan 0.000 0.492 127 E N 0.456 120.621 120.200 -0.059 0.000 2.051 127 E HA -0.154 4.197 4.350 0.001 0.000 0.192 127 E C 2.478 179.175 176.600 0.161 0.000 0.991 127 E CA 0.801 57.301 56.400 0.167 0.000 0.799 127 E CB -0.305 29.475 29.700 0.133 0.000 0.748 127 E HN 0.188 nan 8.360 nan 0.000 0.449 128 R N -0.244 120.292 120.500 0.060 0.000 2.073 128 R HA -0.149 4.191 4.340 0.001 0.000 0.234 128 R C 2.233 178.603 176.300 0.117 0.000 1.134 128 R CA 1.511 57.650 56.100 0.064 0.000 0.952 128 R CB -1.297 28.993 30.300 -0.016 0.000 0.850 128 R HN 0.442 nan 8.270 nan 0.000 0.433 129 Y N 0.530 120.825 120.300 -0.008 0.000 2.163 129 Y HA -0.120 4.430 4.550 0.001 0.000 0.288 129 Y C 2.155 178.091 175.900 0.062 0.000 1.136 129 Y CA 1.764 59.833 58.100 -0.052 0.000 1.147 129 Y CB -0.409 37.901 38.460 -0.251 0.000 0.987 129 Y HN 0.134 nan 8.280 nan 0.000 0.509 130 L N -0.185 121.277 121.223 0.398 0.000 2.017 130 L HA -0.247 4.094 4.340 0.001 0.000 0.208 130 L C 2.633 179.630 176.870 0.212 0.000 1.073 130 L CA 2.385 57.484 54.840 0.432 0.000 0.745 130 L CB -1.295 41.103 42.059 0.565 0.000 0.894 130 L HN 0.433 nan 8.230 nan 0.000 0.432 131 H N -0.711 118.431 119.070 0.120 0.000 2.319 131 H HA -0.180 4.376 4.556 0.001 0.000 0.299 131 H C 1.621 176.940 175.328 -0.015 0.000 1.092 131 H CA 2.176 58.256 56.048 0.053 0.000 1.302 131 H CB 0.004 29.792 29.762 0.043 0.000 1.373 131 H HN 0.409 nan 8.280 nan 0.000 0.497 132 D N 0.305 120.666 120.400 -0.064 0.000 2.097 132 D HA -0.171 4.470 4.640 0.001 0.000 0.197 132 D C 2.292 178.433 176.300 -0.264 0.000 0.984 132 D CA 1.650 55.536 54.000 -0.190 0.000 0.826 132 D CB -0.343 40.347 40.800 -0.183 0.000 0.973 132 D HN 0.787 nan 8.370 nan 0.000 0.460 133 E N 0.256 120.279 120.200 -0.294 0.000 2.274 133 E HA -0.039 4.311 4.350 0.001 0.000 0.194 133 E C 1.516 178.057 176.600 -0.098 0.000 0.996 133 E CA 0.833 57.109 56.400 -0.208 0.000 0.840 133 E CB -0.056 29.547 29.700 -0.162 0.000 0.772 133 E HN -0.094 nan 8.360 nan 0.000 0.491 134 S N 0.688 116.332 115.700 -0.094 0.000 2.515 134 S HA 0.090 4.561 4.470 0.001 0.000 0.231 134 S C 0.989 175.507 174.600 -0.136 0.000 0.987 134 S CA 0.374 58.523 58.200 -0.084 0.000 0.936 134 S CB 0.096 63.260 63.200 -0.059 0.000 0.766 134 S HN 0.498 nan 8.310 nan 0.000 0.528 135 G N 0.496 109.179 108.800 -0.196 0.000 2.621 135 G HA2 0.414 4.375 3.960 0.001 0.000 0.271 135 G HA3 0.414 4.375 3.960 0.001 0.000 0.271 135 G C 0.563 175.401 174.900 -0.103 0.000 1.236 135 G CA -0.559 44.431 45.100 -0.183 0.000 0.958 135 G HN 0.303 nan 8.290 nan 0.000 0.512 136 L N -0.616 120.560 121.223 -0.079 0.000 2.354 136 L HA 0.183 4.523 4.340 0.001 0.000 0.212 136 L C 0.320 177.163 176.870 -0.044 0.000 1.091 136 L CA 0.139 54.949 54.840 -0.050 0.000 0.828 136 L CB -0.170 41.868 42.059 -0.035 0.000 0.973 136 L HN 0.223 nan 8.230 nan 0.000 0.461 137 N N 0.290 118.960 118.700 -0.050 0.000 2.419 137 N HA 0.290 5.031 4.740 0.001 0.000 0.277 137 N C 0.408 175.882 175.510 -0.059 0.000 1.006 137 N CA -0.083 52.941 53.050 -0.043 0.000 0.923 137 N CB 1.588 40.057 38.487 -0.030 0.000 1.140 137 N HN 0.007 nan 8.380 nan 0.000 0.488 138 R N 1.194 121.663 120.500 -0.053 0.000 2.492 138 R HA 0.233 4.574 4.340 0.001 0.000 0.219 138 R C 0.360 176.632 176.300 -0.046 0.000 0.886 138 R CA -0.036 56.025 56.100 -0.065 0.000 1.003 138 R CB 0.546 30.806 30.300 -0.065 0.000 1.345 138 R HN 0.249 nan 8.270 nan 0.000 0.631 139 R N 0.730 121.212 120.500 -0.030 0.000 2.858 139 R HA 0.002 4.343 4.340 0.001 0.000 0.228 139 R C -0.344 175.947 176.300 -0.015 0.000 1.471 139 R CA 0.379 56.468 56.100 -0.018 0.000 1.342 139 R CB -0.169 30.125 30.300 -0.012 0.000 1.152 139 R HN 0.131 nan 8.270 nan 0.000 0.521 140 H N -0.897 118.161 119.070 -0.021 0.000 3.377 140 H HA 0.185 4.741 4.556 0.001 0.000 0.243 140 H C -0.018 175.297 175.328 -0.021 0.000 1.264 140 H CA -1.231 54.808 56.048 -0.015 0.000 1.021 140 H CB -0.106 29.649 29.762 -0.011 0.000 2.781 140 H HN 0.135 nan 8.280 nan 0.000 0.643 141 I N 1.840 122.389 120.570 -0.036 0.000 2.533 141 I HA 0.166 4.336 4.170 0.001 0.000 0.284 141 I C 0.297 176.408 176.117 -0.009 0.000 1.109 141 I CA 0.307 61.571 61.300 -0.060 0.000 1.412 141 I CB 0.643 38.560 38.000 -0.138 0.000 1.396 141 I HN 0.291 nan 8.210 nan 0.000 0.543 142 I N 5.345 125.913 120.570 -0.002 0.000 2.304 142 I HA 0.113 4.283 4.170 0.001 0.000 0.291 142 I C 0.123 176.290 176.117 0.084 0.000 1.018 142 I CA -0.359 60.961 61.300 0.032 0.000 1.260 142 I CB 0.773 38.780 38.000 0.011 0.000 1.390 142 I HN 0.479 nan 8.210 nan 0.000 0.475 143 D N 6.235 126.713 120.400 0.130 0.000 2.393 143 D HA 0.091 4.731 4.640 0.001 0.000 0.232 143 D C 0.302 176.616 176.300 0.023 0.000 1.192 143 D CA 0.061 54.156 54.000 0.159 0.000 0.882 143 D CB 0.514 41.412 40.800 0.163 0.000 1.038 143 D HN 0.356 nan 8.370 nan 0.000 0.499 144 N N 3.008 121.678 118.700 -0.050 0.000 2.235 144 N HA 0.063 4.804 4.740 0.001 0.000 0.209 144 N C -0.048 175.275 175.510 -0.312 0.000 1.122 144 N CA -0.154 52.804 53.050 -0.154 0.000 0.845 144 N CB 0.421 38.820 38.487 -0.147 0.000 1.004 144 N HN 0.302 nan 8.380 nan 0.000 0.499 145 R N 0.402 120.675 120.500 -0.378 0.000 2.537 145 R HA 0.194 4.535 4.340 0.001 0.000 0.280 145 R C -0.039 175.794 176.300 -0.778 0.000 1.058 145 R CA -0.139 55.651 56.100 -0.517 0.000 1.057 145 R CB 0.999 31.091 30.300 -0.346 0.000 0.973 145 R HN -0.182 nan 8.270 nan 0.000 0.438 146 V N 4.123 123.680 119.914 -0.594 0.000 2.470 146 V HA 0.009 4.129 4.120 0.001 0.000 0.276 146 V C 0.617 176.410 176.094 -0.503 0.000 1.040 146 V CA 0.107 62.099 62.300 -0.512 0.000 1.008 146 V CB 0.768 32.422 31.823 -0.282 0.000 0.990 146 V HN 0.818 nan 8.190 nan 0.000 0.477 147 H N 1.930 120.773 119.070 -0.379 0.000 2.575 147 H HA 0.407 4.964 4.556 0.001 0.000 0.267 147 H C 0.381 175.568 175.328 -0.234 0.000 0.966 147 H CA 0.177 56.005 56.048 -0.367 0.000 1.165 147 H CB 0.622 29.937 29.762 -0.745 0.000 1.433 147 H HN 0.607 nan 8.280 nan 0.000 0.544 148 C N -0.092 119.134 119.300 -0.124 0.000 3.279 148 C HA 0.448 4.909 4.460 0.001 0.000 0.386 148 C C -1.526 173.448 174.990 -0.026 0.000 1.081 148 C CA -1.161 57.852 59.018 -0.009 0.000 1.192 148 C CB 0.513 28.310 27.740 0.096 0.000 1.552 148 C HN 0.444 nan 8.230 nan 0.000 0.559 149 C N 5.894 125.252 119.300 0.098 0.000 2.442 149 C HA 0.607 5.068 4.460 0.001 0.000 0.335 149 C C -0.483 174.739 174.990 0.387 0.000 1.134 149 C CA -0.527 58.579 59.018 0.146 0.000 1.344 149 C CB -0.554 27.274 27.740 0.145 0.000 1.956 149 C HN 0.795 nan 8.230 nan 0.000 0.438 150 F N 4.757 124.831 119.950 0.206 0.000 2.506 150 F HA 0.198 4.726 4.527 0.001 0.000 0.371 150 F C 0.125 176.108 175.800 0.306 0.000 1.078 150 F CA -0.384 57.773 58.000 0.261 0.000 1.195 150 F CB 0.564 39.778 39.000 0.357 0.000 1.099 150 F HN 0.603 nan 8.300 nan 0.000 0.548 151 Y N 4.456 124.962 120.300 0.344 0.000 2.342 151 Y HA 0.342 4.893 4.550 0.001 0.000 0.338 151 Y C -0.954 175.071 175.900 0.210 0.000 0.965 151 Y CA -0.889 57.369 58.100 0.263 0.000 1.159 151 Y CB 0.502 39.049 38.460 0.145 0.000 1.157 151 Y HN 0.333 nan 8.280 nan 0.000 0.486 152 F N 6.500 126.290 119.950 -0.266 0.000 2.404 152 F HA 0.462 4.989 4.527 0.001 0.000 0.345 152 F C -0.398 175.372 175.800 -0.050 0.000 1.110 152 F CA -0.625 57.315 58.000 -0.101 0.000 1.130 152 F CB 0.750 39.682 39.000 -0.112 0.000 1.129 152 F HN 0.275 nan 8.300 nan 0.000 0.500 153 I N 2.199 122.834 120.570 0.109 0.000 2.406 153 I HA 0.201 4.372 4.170 0.001 0.000 0.290 153 I C 0.087 176.236 176.117 0.054 0.000 0.999 153 I CA -0.680 60.691 61.300 0.118 0.000 1.124 153 I CB 1.811 39.878 38.000 0.112 0.000 1.289 153 I HN 0.438 nan 8.210 nan 0.000 0.441 154 S N 7.201 122.924 115.700 0.038 0.000 2.552 154 S HA 0.146 4.617 4.470 0.001 0.000 0.289 154 S C -1.301 173.280 174.600 -0.031 0.000 1.304 154 S CA -0.870 57.302 58.200 -0.047 0.000 1.063 154 S CB 0.566 63.740 63.200 -0.043 0.000 0.848 154 S HN 0.496 nan 8.310 nan 0.000 0.499 155 P HA 0.061 nan 4.420 nan 0.000 0.249 155 P C 0.578 177.998 177.300 0.200 0.000 1.241 155 P CA 0.327 63.440 63.100 0.021 0.000 0.781 155 P CB -0.006 31.692 31.700 -0.003 0.000 1.088 156 F N 0.498 120.441 119.950 -0.011 0.000 2.374 156 F HA 0.277 4.804 4.527 0.001 0.000 0.291 156 F C 2.063 177.780 175.800 -0.138 0.000 1.084 156 F CA -0.426 57.539 58.000 -0.058 0.000 1.413 156 F CB -1.397 37.581 39.000 -0.037 0.000 1.099 156 F HN -0.117 nan 8.300 nan 0.000 0.534 157 G N -0.585 108.274 108.800 0.098 0.000 2.732 157 G HA2 -0.047 3.913 3.960 0.001 0.000 0.244 157 G HA3 -0.047 3.913 3.960 0.001 0.000 0.244 157 G C 0.526 175.374 174.900 -0.088 0.000 1.226 157 G CA -0.111 44.976 45.100 -0.022 0.000 0.860 157 G HN 0.294 nan 8.290 nan 0.000 0.583 158 H N -0.190 118.921 119.070 0.069 0.000 2.592 158 H HA 0.225 4.782 4.556 0.001 0.000 0.265 158 H C 1.435 176.791 175.328 0.048 0.000 0.955 158 H CA 0.768 56.848 56.048 0.052 0.000 1.175 158 H CB 0.848 30.633 29.762 0.038 0.000 1.433 158 H HN 0.609 nan 8.280 nan 0.000 0.537 159 G N -0.454 108.433 108.800 0.144 0.000 2.827 159 G HA2 0.354 4.314 3.960 0.001 0.000 0.202 159 G HA3 0.354 4.314 3.960 0.001 0.000 0.202 159 G C -1.093 173.855 174.900 0.080 0.000 1.185 159 G CA -0.769 44.393 45.100 0.103 0.000 0.920 159 G HN 0.041 nan 8.290 nan 0.000 0.550 160 L N 1.170 122.434 121.223 0.068 0.000 2.367 160 L HA 0.353 4.694 4.340 0.001 0.000 0.275 160 L C 0.278 177.171 176.870 0.037 0.000 1.129 160 L CA -0.326 54.542 54.840 0.048 0.000 0.839 160 L CB 0.933 43.000 42.059 0.014 0.000 1.133 160 L HN 0.344 nan 8.230 nan 0.000 0.453 161 K N 3.865 124.288 120.400 0.039 0.000 2.126 161 K HA 0.206 4.526 4.320 0.001 0.000 0.257 161 K C -1.572 175.020 176.600 -0.014 0.000 1.007 161 K CA -1.280 55.022 56.287 0.026 0.000 0.928 161 K CB 0.531 33.058 32.500 0.044 0.000 1.013 161 K HN 0.278 nan 8.250 nan 0.000 0.473 162 P HA -0.128 nan 4.420 nan 0.000 0.223 162 P C 0.890 178.155 177.300 -0.059 0.000 1.151 162 P CA 0.502 63.560 63.100 -0.070 0.000 0.787 162 P CB 0.187 31.859 31.700 -0.047 0.000 0.788 163 L N 0.599 121.814 121.223 -0.015 0.000 2.027 163 L HA -0.125 4.215 4.340 0.001 0.000 0.206 163 L C 1.654 178.530 176.870 0.010 0.000 1.074 163 L CA 2.101 56.945 54.840 0.007 0.000 0.745 163 L CB -1.422 40.660 42.059 0.039 0.000 0.898 163 L HN -0.164 nan 8.230 nan 0.000 0.433 164 D N -0.671 119.747 120.400 0.031 0.000 2.123 164 D HA -0.188 4.452 4.640 0.001 0.000 0.196 164 D C 2.310 178.489 176.300 -0.201 0.000 0.992 164 D CA 1.760 55.754 54.000 -0.010 0.000 0.833 164 D CB -0.291 40.550 40.800 0.069 0.000 0.954 164 D HN 0.311 nan 8.370 nan 0.000 0.455 165 V N 1.492 121.299 119.914 -0.179 0.000 2.307 165 V HA -0.208 3.913 4.120 0.001 0.000 0.245 165 V C 2.576 178.532 176.094 -0.229 0.000 1.045 165 V CA 1.724 63.871 62.300 -0.255 0.000 1.024 165 V CB -0.720 30.877 31.823 -0.376 0.000 0.651 165 V HN 0.179 nan 8.190 nan 0.000 0.449 166 A N -0.790 121.932 122.820 -0.163 0.000 1.940 166 A HA -0.166 4.155 4.320 0.001 0.000 0.219 166 A C 1.742 179.269 177.584 -0.095 0.000 1.176 166 A CA 1.541 53.510 52.037 -0.113 0.000 0.631 166 A CB -0.661 18.300 19.000 -0.066 0.000 0.814 166 A HN 0.448 nan 8.150 nan 0.000 0.446 170 A N 1.288 124.096 122.820 -0.021 0.000 1.969 170 A HA 0.156 4.476 4.320 0.001 0.000 0.218 170 A C 1.875 179.525 177.584 0.109 0.000 1.169 170 A CA 1.866 53.936 52.037 0.055 0.000 0.635 170 A CB -0.626 18.395 19.000 0.033 0.000 0.810 170 A HN 0.665 nan 8.150 nan 0.000 0.445 171 I N -3.826 116.808 120.570 0.107 0.000 4.154 171 I HA 0.183 4.353 4.170 0.001 0.000 0.334 171 I C 1.602 177.805 176.117 0.143 0.000 1.371 171 I CA 0.530 61.896 61.300 0.110 0.000 1.110 171 I CB -0.620 37.420 38.000 0.066 0.000 1.085 171 I HN 0.465 nan 8.210 nan 0.000 0.398 172 H N 0.016 119.085 119.070 -0.002 0.000 2.518 172 H HA 0.088 4.644 4.556 0.001 0.000 0.289 172 H C 1.017 176.366 175.328 0.035 0.000 1.051 172 H CA 1.089 57.141 56.048 0.007 0.000 1.280 172 H CB -0.374 29.400 29.762 0.019 0.000 1.380 172 H HN 0.283 nan 8.280 nan 0.000 0.566 173 N N 0.395 119.057 118.700 -0.064 0.000 2.398 173 N HA 0.021 4.761 4.740 0.001 0.000 0.188 173 N C 0.580 176.140 175.510 0.083 0.000 1.122 173 N CA 0.471 53.498 53.050 -0.038 0.000 0.866 173 N CB 0.473 38.931 38.487 -0.048 0.000 0.970 173 N HN 0.587 nan 8.380 nan 0.000 0.462 174 K N -0.859 119.492 120.400 -0.082 0.000 2.511 174 K HA 0.244 4.564 4.320 0.001 0.000 0.209 174 K C -0.196 176.223 176.600 -0.301 0.000 1.301 174 K CA 0.109 56.400 56.287 0.006 0.000 0.967 174 K CB 1.910 34.499 32.500 0.148 0.000 1.109 174 K HN -0.176 nan 8.250 nan 0.000 0.561 175 V N 1.468 121.069 119.914 -0.521 0.000 3.087 175 V HA 0.279 4.399 4.120 0.001 0.000 0.306 175 V C -1.811 174.130 176.094 -0.255 0.000 1.187 175 V CA -1.121 60.967 62.300 -0.355 0.000 0.999 175 V CB 2.216 33.966 31.823 -0.122 0.000 1.049 175 V HN 0.146 nan 8.190 nan 0.000 0.431 176 N N 4.692 123.388 118.700 -0.007 0.000 2.399 176 N HA 0.365 5.106 4.740 0.001 0.000 0.259 176 N C -0.440 175.169 175.510 0.165 0.000 1.160 176 N CA 0.227 53.374 53.050 0.162 0.000 0.946 176 N CB 0.491 39.026 38.487 0.080 0.000 1.156 176 N HN 0.515 nan 8.380 nan 0.000 0.489 177 I N 1.765 122.448 120.570 0.188 0.000 2.395 177 I HA 0.140 4.310 4.170 0.001 0.000 0.289 177 I C 0.080 176.342 176.117 0.243 0.000 1.023 177 I CA -0.599 60.822 61.300 0.202 0.000 1.350 177 I CB 1.024 39.107 38.000 0.138 0.000 1.409 177 I HN -0.013 nan 8.210 nan 0.000 0.507 178 V N 8.784 128.882 119.914 0.306 0.000 2.326 178 V HA 0.318 4.438 4.120 0.001 0.000 0.281 178 V C -2.188 173.999 176.094 0.155 0.000 1.015 178 V CA -1.647 60.805 62.300 0.253 0.000 0.823 178 V CB 1.480 33.516 31.823 0.354 0.000 1.009 178 V HN 0.573 nan 8.190 nan 0.000 0.436 179 P HA 0.393 nan 4.420 nan 0.000 0.285 179 P C -0.943 176.300 177.300 -0.095 0.000 1.259 179 P CA -0.228 62.892 63.100 0.033 0.000 0.794 179 P CB 1.858 33.560 31.700 0.005 0.000 0.940 180 V N 4.902 124.712 119.914 -0.173 0.000 2.638 180 V HA 0.362 4.482 4.120 0.001 0.000 0.306 180 V C 0.336 176.234 176.094 -0.326 0.000 1.052 180 V CA -0.702 61.384 62.300 -0.357 0.000 0.885 180 V CB 2.086 33.439 31.823 -0.784 0.000 0.999 180 V HN 0.409 nan 8.190 nan 0.000 0.424 181 I N 3.922 124.370 120.570 -0.203 0.000 2.342 181 I HA 0.623 4.793 4.170 0.001 0.000 0.291 181 I C 0.658 176.701 176.117 -0.123 0.000 1.010 181 I CA -0.031 61.201 61.300 -0.115 0.000 1.308 181 I CB 1.536 39.511 38.000 -0.041 0.000 1.400 181 I HN 0.739 nan 8.210 nan 0.000 0.488 182 A N 5.413 128.199 122.820 -0.058 0.000 2.282 182 A HA 0.493 4.814 4.320 0.001 0.000 0.319 182 A C 0.338 177.949 177.584 0.045 0.000 1.121 182 A CA -0.607 51.460 52.037 0.049 0.000 0.836 182 A CB 0.455 19.602 19.000 0.246 0.000 1.146 182 A HN 0.803 nan 8.150 nan 0.000 0.494 183 K N -0.495 119.957 120.400 0.086 0.000 3.278 183 K HA -0.235 4.085 4.320 0.001 0.000 0.270 183 K C 0.973 177.608 176.600 0.058 0.000 0.955 183 K CA 0.406 56.730 56.287 0.062 0.000 0.723 183 K CB -1.596 30.907 32.500 0.004 0.000 1.382 183 K HN 0.949 nan 8.250 nan 0.000 0.461 184 A N 1.149 124.012 122.820 0.071 0.000 2.172 184 A HA -0.154 4.167 4.320 0.001 0.000 0.216 184 A C 1.563 179.200 177.584 0.088 0.000 1.154 184 A CA 1.499 53.578 52.037 0.070 0.000 0.701 184 A CB -0.125 18.917 19.000 0.070 0.000 0.789 184 A HN 0.629 nan 8.150 nan 0.000 0.465 185 D N -1.201 119.265 120.400 0.111 0.000 2.378 185 D HA -0.051 4.589 4.640 0.001 0.000 0.227 185 D C 0.961 177.336 176.300 0.125 0.000 1.012 185 D CA 1.151 55.233 54.000 0.137 0.000 0.905 185 D CB -0.833 40.094 40.800 0.212 0.000 0.895 185 D HN 0.238 nan 8.370 nan 0.000 0.532 186 T N 0.055 114.677 114.554 0.113 0.000 3.088 186 T HA 0.154 4.504 4.350 0.001 0.000 0.259 186 T C 0.795 175.559 174.700 0.107 0.000 1.122 186 T CA 0.170 62.347 62.100 0.128 0.000 1.095 186 T CB 0.228 69.192 68.868 0.160 0.000 0.930 186 T HN 0.153 nan 8.240 nan 0.000 0.508 187 L N 1.732 123.005 121.223 0.083 0.000 2.346 187 L HA 0.455 4.795 4.340 0.001 0.000 0.274 187 L C 0.755 177.650 176.870 0.043 0.000 1.007 187 L CA -1.166 53.715 54.840 0.068 0.000 0.818 187 L CB 1.683 43.786 42.059 0.073 0.000 1.284 187 L HN 0.034 nan 8.230 nan 0.000 0.424 188 T N -1.387 113.184 114.554 0.027 0.000 2.748 188 T HA 0.223 4.573 4.350 0.001 0.000 0.304 188 T C 1.347 176.061 174.700 0.024 0.000 1.041 188 T CA -0.544 61.564 62.100 0.014 0.000 1.033 188 T CB 0.781 69.649 68.868 -0.001 0.000 0.995 188 T HN 0.481 nan 8.240 nan 0.000 0.536 189 L N 0.935 122.170 121.223 0.020 0.000 2.046 189 L HA -0.079 4.262 4.340 0.001 0.000 0.208 189 L C 3.426 180.309 176.870 0.022 0.000 1.077 189 L CA 2.156 57.011 54.840 0.025 0.000 0.747 189 L CB -1.364 40.709 42.059 0.025 0.000 0.896 189 L HN 1.000 nan 8.230 nan 0.000 0.432 190 K N 0.558 120.967 120.400 0.015 0.000 2.002 190 K HA -0.228 4.092 4.320 0.001 0.000 0.209 190 K C 1.854 178.465 176.600 0.017 0.000 1.048 190 K CA 1.865 58.158 56.287 0.011 0.000 0.930 190 K CB -1.017 31.485 32.500 0.003 0.000 0.714 190 K HN 0.435 nan 8.250 nan 0.000 0.438 191 E N -0.535 119.680 120.200 0.025 0.000 2.097 191 E HA -0.203 4.148 4.350 0.001 0.000 0.196 191 E C 2.418 179.049 176.600 0.051 0.000 1.000 191 E CA 1.369 57.795 56.400 0.045 0.000 0.804 191 E CB -0.079 29.657 29.700 0.059 0.000 0.740 191 E HN 0.533 nan 8.360 nan 0.000 0.454 192 R N 0.711 121.236 120.500 0.043 0.000 2.080 192 R HA -0.173 4.168 4.340 0.001 0.000 0.236 192 R C 2.406 178.724 176.300 0.030 0.000 1.137 192 R CA 1.882 58.007 56.100 0.041 0.000 0.943 192 R CB -0.006 30.318 30.300 0.040 0.000 0.846 192 R HN -0.022 nan 8.270 nan 0.000 0.431 193 E N -0.132 120.082 120.200 0.022 0.000 2.110 193 E HA -0.156 4.195 4.350 0.001 0.000 0.193 193 E C 2.067 178.673 176.600 0.010 0.000 0.988 193 E CA 1.369 57.776 56.400 0.012 0.000 0.804 193 E CB -0.314 29.391 29.700 0.010 0.000 0.745 193 E HN 0.456 nan 8.360 nan 0.000 0.458 194 R N -0.434 120.075 120.500 0.014 0.000 2.081 194 R HA -0.042 4.298 4.340 0.001 0.000 0.235 194 R C 2.458 178.773 176.300 0.026 0.000 1.131 194 R CA 1.331 57.438 56.100 0.011 0.000 0.960 194 R CB -0.414 29.887 30.300 0.003 0.000 0.856 194 R HN 0.207 nan 8.270 nan 0.000 0.436 195 L N 1.269 122.520 121.223 0.045 0.000 2.109 195 L HA -0.114 4.227 4.340 0.001 0.000 0.207 195 L C 1.566 178.455 176.870 0.030 0.000 1.086 195 L CA 1.788 56.663 54.840 0.058 0.000 0.760 195 L CB -0.174 41.930 42.059 0.076 0.000 0.910 195 L HN -0.011 nan 8.230 nan 0.000 0.437 196 K N -0.117 120.290 120.400 0.012 0.000 2.002 196 K HA -0.197 4.124 4.320 0.001 0.000 0.209 196 K C 2.288 178.882 176.600 -0.010 0.000 1.048 196 K CA 2.018 58.298 56.287 -0.011 0.000 0.930 196 K CB -0.476 32.009 32.500 -0.025 0.000 0.714 196 K HN 0.369 nan 8.250 nan 0.000 0.438 197 K N 1.883 122.280 120.400 -0.005 0.000 2.103 197 K HA -0.189 4.131 4.320 0.001 0.000 0.207 197 K C 2.003 178.603 176.600 -0.001 0.000 1.048 197 K CA 1.902 58.184 56.287 -0.007 0.000 0.930 197 K CB -0.653 31.842 32.500 -0.007 0.000 0.716 197 K HN 0.219 nan 8.250 nan 0.000 0.444 198 R N -0.506 120.000 120.500 0.011 0.000 2.090 198 R HA 0.146 4.486 4.340 0.001 0.000 0.228 198 R C 2.351 178.668 176.300 0.028 0.000 1.110 198 R CA 1.113 57.226 56.100 0.021 0.000 0.973 198 R CB -0.295 30.028 30.300 0.037 0.000 0.869 198 R HN 0.493 nan 8.270 nan 0.000 0.440 199 I N 0.621 121.207 120.570 0.025 0.000 2.315 199 I HA -0.274 3.896 4.170 0.001 0.000 0.248 199 I C 1.977 178.102 176.117 0.014 0.000 1.117 199 I CA 1.019 62.333 61.300 0.024 0.000 1.404 199 I CB -0.079 37.929 38.000 0.014 0.000 1.071 199 I HN 0.221 nan 8.210 nan 0.000 0.419 200 L N 0.132 121.354 121.223 -0.001 0.000 2.056 200 L HA -0.221 4.120 4.340 0.001 0.000 0.207 200 L C 2.092 178.964 176.870 0.003 0.000 1.078 200 L CA 1.231 56.069 54.840 -0.003 0.000 0.749 200 L CB -0.681 41.369 42.059 -0.016 0.000 0.901 200 L HN 0.246 nan 8.230 nan 0.000 0.433 201 D N 0.036 120.435 120.400 -0.001 0.000 2.178 201 D HA -0.177 4.463 4.640 0.001 0.000 0.201 201 D C 2.085 178.374 176.300 -0.018 0.000 0.980 201 D CA 1.121 55.114 54.000 -0.012 0.000 0.842 201 D CB 0.024 40.815 40.800 -0.015 0.000 0.948 201 D HN 0.399 nan 8.370 nan 0.000 0.472 202 E N -0.141 120.068 120.200 0.015 0.000 2.158 202 E HA -0.010 4.341 4.350 0.001 0.000 0.191 202 E C 2.248 178.908 176.600 0.100 0.000 0.982 202 E CA 0.061 56.495 56.400 0.057 0.000 0.823 202 E CB 0.124 29.909 29.700 0.143 0.000 0.766 202 E HN 0.252 nan 8.360 nan 0.000 0.468 203 I N 1.147 121.754 120.570 0.063 0.000 2.163 203 I HA -0.323 3.848 4.170 0.001 0.000 0.243 203 I C 2.541 178.688 176.117 0.049 0.000 1.085 203 I CA 1.296 62.631 61.300 0.059 0.000 1.347 203 I CB -0.139 37.885 38.000 0.040 0.000 1.044 203 I HN 0.016 nan 8.210 nan 0.000 0.408 204 E N -0.062 120.149 120.200 0.018 0.000 2.028 204 E HA -0.277 4.074 4.350 0.001 0.000 0.191 204 E C 1.971 178.547 176.600 -0.040 0.000 0.988 204 E CA 1.255 57.657 56.400 0.003 0.000 0.799 204 E CB -0.460 29.235 29.700 -0.009 0.000 0.755 204 E HN 0.590 nan 8.360 nan 0.000 0.447 205 E N -0.325 119.806 120.200 -0.115 0.000 2.108 205 E HA -0.278 4.072 4.350 0.001 0.000 0.203 205 E C 1.571 177.988 176.600 -0.306 0.000 1.022 205 E CA 2.008 58.255 56.400 -0.256 0.000 0.823 205 E CB -0.199 29.253 29.700 -0.413 0.000 0.744 205 E HN 0.610 nan 8.360 nan 0.000 0.456 206 H N -1.634 117.433 119.070 -0.006 0.000 2.529 206 H HA 0.249 4.805 4.556 0.001 0.000 0.277 206 H C 0.428 175.751 175.328 -0.007 0.000 1.004 206 H CA 0.487 56.525 56.048 -0.016 0.000 1.167 206 H CB 0.105 29.841 29.762 -0.042 0.000 1.445 206 H HN 0.373 nan 8.280 nan 0.000 0.554 207 N N 1.025 119.777 118.700 0.087 0.000 2.738 207 N HA -0.183 4.557 4.740 0.001 0.000 0.249 207 N C -0.166 175.435 175.510 0.152 0.000 1.047 207 N CA 0.874 53.987 53.050 0.106 0.000 0.707 207 N CB -2.637 35.912 38.487 0.104 0.000 0.937 207 N HN 0.375 nan 8.380 nan 0.000 0.545 208 I N -0.651 119.988 120.570 0.115 0.000 2.396 208 I HA 0.245 4.416 4.170 0.001 0.000 0.292 208 I C 0.621 176.875 176.117 0.229 0.000 0.999 208 I CA -0.553 60.807 61.300 0.099 0.000 1.310 208 I CB 1.573 39.559 38.000 -0.022 0.000 1.404 208 I HN 0.273 nan 8.210 nan 0.000 0.496 209 K N 7.864 128.528 120.400 0.440 0.000 2.300 209 K HA 0.432 4.752 4.320 0.001 0.000 0.264 209 K C -0.404 176.261 176.600 0.107 0.000 1.083 209 K CA -0.346 56.079 56.287 0.230 0.000 0.958 209 K CB 0.818 33.409 32.500 0.151 0.000 1.318 209 K HN 0.544 nan 8.250 nan 0.000 0.448 210 I N -0.809 119.728 120.570 -0.055 0.000 2.664 210 I HA 0.314 4.485 4.170 0.001 0.000 0.308 210 I C 0.029 175.984 176.117 -0.269 0.000 0.984 210 I CA -1.063 60.184 61.300 -0.089 0.000 1.213 210 I CB 0.594 38.556 38.000 -0.062 0.000 1.379 210 I HN 0.413 nan 8.210 nan 0.000 0.501 211 Y N 5.067 125.281 120.300 -0.143 0.000 2.810 211 Y HA 0.045 4.596 4.550 0.001 0.000 0.332 211 Y C -0.396 175.384 175.900 -0.199 0.000 1.243 211 Y CA 0.485 58.533 58.100 -0.087 0.000 1.537 211 Y CB -0.135 38.368 38.460 0.071 0.000 1.265 211 Y HN 0.470 nan 8.280 nan 0.000 0.572 212 H N 7.002 125.757 119.070 -0.525 0.000 2.481 212 H HA 0.271 4.827 4.556 0.001 0.000 0.333 212 H C -0.617 174.260 175.328 -0.752 0.000 1.066 212 H CA -0.942 54.820 56.048 -0.477 0.000 1.209 212 H CB 1.264 30.908 29.762 -0.197 0.000 1.445 212 H HN 0.559 nan 8.280 nan 0.000 0.488 213 L N 5.563 126.546 121.223 -0.399 0.000 2.456 213 L HA 0.139 4.479 4.340 0.001 0.000 0.272 213 L C -1.519 175.321 176.870 -0.050 0.000 1.189 213 L CA -0.939 53.741 54.840 -0.266 0.000 0.846 213 L CB -0.394 41.605 42.059 -0.100 0.000 1.111 213 L HN 0.530 nan 8.230 nan 0.000 0.475 225 K N 0.422 120.832 120.400 0.017 0.000 2.005 225 K HA -0.260 4.060 4.320 0.001 0.000 0.229 225 K C 1.662 178.274 176.600 0.020 0.000 1.050 225 K CA 3.104 59.401 56.287 0.016 0.000 0.994 225 K CB -1.570 30.938 32.500 0.012 0.000 0.736 225 K HN 0.993 nan 8.250 nan 0.000 0.448 226 E N -0.777 119.435 120.200 0.020 0.000 2.276 226 E HA 0.089 4.440 4.350 0.001 0.000 0.193 226 E C 2.516 179.134 176.600 0.029 0.000 0.983 226 E CA 1.504 57.917 56.400 0.022 0.000 0.861 226 E CB 0.097 29.807 29.700 0.018 0.000 0.817 226 E HN 0.621 nan 8.360 nan 0.000 0.485 227 Q N -0.180 119.639 119.800 0.032 0.000 2.123 227 Q HA -0.063 4.277 4.340 0.001 0.000 0.199 227 Q C 2.277 178.311 176.000 0.057 0.000 0.966 227 Q CA 1.941 57.768 55.803 0.040 0.000 0.845 227 Q CB -1.333 27.426 28.738 0.035 0.000 0.907 227 Q HN 0.343 nan 8.270 nan 0.000 0.439 228 T N -0.046 114.543 114.554 0.059 0.000 2.951 228 T HA 0.030 4.380 4.350 0.001 0.000 0.268 228 T C 2.397 177.133 174.700 0.060 0.000 1.073 228 T CA 1.403 63.548 62.100 0.076 0.000 1.134 228 T CB -0.323 68.588 68.868 0.072 0.000 0.884 228 T HN 0.789 nan 8.240 nan 0.000 0.479 229 R N 1.253 121.779 120.500 0.042 0.000 2.070 229 R HA 0.198 4.538 4.340 0.001 0.000 0.232 229 R C 2.761 179.083 176.300 0.036 0.000 1.138 229 R CA 1.863 57.981 56.100 0.031 0.000 0.936 229 R CB -1.787 28.526 30.300 0.022 0.000 0.839 229 R HN 0.486 nan 8.270 nan 0.000 0.429 230 L N -0.008 121.241 121.223 0.043 0.000 2.191 230 L HA 0.146 4.487 4.340 0.001 0.000 0.212 230 L C 2.896 179.810 176.870 0.074 0.000 1.103 230 L CA 2.408 57.277 54.840 0.049 0.000 0.769 230 L CB -1.518 40.569 42.059 0.048 0.000 0.908 230 L HN 0.505 nan 8.230 nan 0.000 0.438 231 L N -1.313 119.969 121.223 0.097 0.000 2.095 231 L HA -0.088 4.253 4.340 0.001 0.000 0.204 231 L C 2.923 179.874 176.870 0.135 0.000 1.080 231 L CA 2.183 57.125 54.840 0.170 0.000 0.759 231 L CB -0.857 41.309 42.059 0.178 0.000 0.914 231 L HN 0.740 nan 8.230 nan 0.000 0.439 232 K N -0.038 120.398 120.400 0.059 0.000 2.057 232 K HA -0.071 4.249 4.320 0.001 0.000 0.207 232 K C 1.968 178.541 176.600 -0.046 0.000 1.049 232 K CA 1.398 57.677 56.287 -0.013 0.000 0.931 232 K CB -0.479 32.017 32.500 -0.007 0.000 0.714 232 K HN 0.515 nan 8.250 nan 0.000 0.440 233 A N 1.185 123.998 122.820 -0.012 0.000 2.258 233 A HA -0.040 4.280 4.320 0.001 0.000 0.206 233 A C 1.453 179.023 177.584 -0.024 0.000 1.222 233 A CA 1.126 53.151 52.037 -0.019 0.000 0.822 233 A CB -0.329 18.671 19.000 0.000 0.000 0.804 233 A HN 0.338 nan 8.150 nan 0.000 0.483 234 S N -1.402 114.273 115.700 -0.042 0.000 2.787 234 S HA 0.346 4.816 4.470 0.001 0.000 0.255 234 S C 0.227 174.670 174.600 -0.262 0.000 1.051 234 S CA -0.399 57.769 58.200 -0.054 0.000 1.124 234 S CB -0.416 62.828 63.200 0.074 0.000 1.104 234 S HN 0.316 nan 8.310 nan 0.000 0.623 235 I N 3.989 124.287 120.570 -0.453 0.000 2.710 235 I HA 0.187 4.358 4.170 0.001 0.000 0.286 235 I C -2.310 173.609 176.117 -0.329 0.000 1.181 235 I CA -1.643 59.261 61.300 -0.660 0.000 1.430 235 I CB 0.403 38.101 38.000 -0.504 0.000 1.367 235 I HN 0.083 nan 8.210 nan 0.000 0.577 236 P HA 0.180 nan 4.420 nan 0.000 0.280 236 P C -0.806 176.293 177.300 -0.334 0.000 1.244 236 P CA -0.227 62.647 63.100 -0.377 0.000 0.784 236 P CB 0.283 31.873 31.700 -0.183 0.000 0.913 237 F N 0.763 120.639 119.950 -0.123 0.000 2.538 237 F HA 0.134 4.661 4.527 0.001 0.000 0.371 237 F C 1.320 177.041 175.800 -0.131 0.000 1.087 237 F CA 0.166 58.091 58.000 -0.125 0.000 1.250 237 F CB 0.154 39.047 39.000 -0.177 0.000 1.110 237 F HN 0.218 nan 8.300 nan 0.000 0.570 238 S N 3.378 119.143 115.700 0.107 0.000 2.448 238 S HA 0.683 5.153 4.470 0.001 0.000 0.320 238 S C -0.547 174.098 174.600 0.074 0.000 1.071 238 S CA -0.843 57.385 58.200 0.048 0.000 1.113 238 S CB 0.774 64.001 63.200 0.044 0.000 0.972 238 S HN 0.580 nan 8.310 nan 0.000 0.465 239 V N 0.755 120.699 119.914 0.050 0.000 2.919 239 V HA 0.921 5.041 4.120 0.001 0.000 0.316 239 V C -0.560 175.609 176.094 0.124 0.000 1.077 239 V CA -0.910 61.453 62.300 0.105 0.000 0.977 239 V CB 1.603 33.486 31.823 0.100 0.000 1.039 239 V HN 0.649 nan 8.190 nan 0.000 0.441 240 V N 1.707 121.709 119.914 0.147 0.000 2.588 240 V HA 0.845 4.965 4.120 0.001 0.000 0.304 240 V C 0.658 176.794 176.094 0.070 0.000 1.042 240 V CA 0.219 62.582 62.300 0.105 0.000 0.877 240 V CB 1.536 33.407 31.823 0.081 0.000 0.996 240 V HN 1.340 nan 8.190 nan 0.000 0.425 241 G N 1.811 110.649 108.800 0.063 0.000 2.400 241 G HA2 0.686 4.646 3.960 0.001 0.000 0.333 241 G HA3 0.686 4.646 3.960 0.001 0.000 0.333 241 G C -0.724 174.143 174.900 -0.056 0.000 1.143 241 G CA -0.459 44.640 45.100 -0.001 0.000 0.914 241 G HN 0.900 nan 8.290 nan 0.000 0.480 242 S N 0.394 116.021 115.700 -0.122 0.000 2.556 242 S HA 0.313 4.783 4.470 0.001 0.000 0.280 242 S C -0.485 174.042 174.600 -0.122 0.000 1.141 242 S CA -0.768 57.370 58.200 -0.103 0.000 0.883 242 S CB 1.566 64.699 63.200 -0.112 0.000 1.103 242 S HN 0.405 nan 8.310 nan 0.000 0.453 243 N N 1.682 120.333 118.700 -0.082 0.000 2.205 243 N HA 0.208 4.948 4.740 0.001 0.000 0.201 243 N C 0.500 175.969 175.510 -0.069 0.000 1.128 243 N CA 0.568 53.573 53.050 -0.074 0.000 0.867 243 N CB 0.975 39.439 38.487 -0.038 0.000 0.996 243 N HN 0.912 nan 8.380 nan 0.000 0.503 244 Q N 0.681 120.436 119.800 -0.075 0.000 2.352 244 Q HA 0.439 4.779 4.340 0.001 0.000 0.260 244 Q C -0.180 175.772 176.000 -0.080 0.000 0.976 244 Q CA -0.015 55.744 55.803 -0.073 0.000 0.881 244 Q CB 0.313 29.003 28.738 -0.080 0.000 1.235 244 Q HN 0.220 nan 8.270 nan 0.000 0.419 245 L N 1.252 122.434 121.223 -0.068 0.000 2.360 245 L HA 0.642 4.982 4.340 0.001 0.000 0.271 245 L C -0.095 176.734 176.870 -0.068 0.000 1.057 245 L CA -0.594 54.207 54.840 -0.065 0.000 0.803 245 L CB 1.718 43.746 42.059 -0.051 0.000 1.207 245 L HN 0.670 nan 8.230 nan 0.000 0.445 246 I N 0.985 121.516 120.570 -0.065 0.000 2.500 246 I HA 0.298 4.468 4.170 0.001 0.000 0.286 246 I C 0.288 176.376 176.117 -0.048 0.000 1.063 246 I CA -0.543 60.719 61.300 -0.064 0.000 1.062 246 I CB 1.365 39.321 38.000 -0.074 0.000 1.223 246 I HN 0.705 nan 8.210 nan 0.000 0.435 254 R N 1.444 121.884 120.500 -0.100 0.000 2.643 254 R HA 0.679 5.020 4.340 0.001 0.000 0.270 254 R C 0.542 176.768 176.300 -0.123 0.000 1.061 254 R CA 1.039 57.067 56.100 -0.121 0.000 1.107 254 R CB 1.241 31.442 30.300 -0.165 0.000 0.999 254 R HN 1.750 nan 8.270 nan 0.000 0.460 255 G N 0.783 109.512 108.800 -0.117 0.000 2.428 255 G HA2 0.362 4.322 3.960 0.001 0.000 0.304 255 G HA3 0.362 4.322 3.960 0.001 0.000 0.304 255 G C -1.543 173.275 174.900 -0.136 0.000 1.303 255 G CA -0.930 44.106 45.100 -0.106 0.000 0.825 255 G HN 0.425 nan 8.290 nan 0.000 0.484 256 R N -0.640 119.757 120.500 -0.171 0.000 2.561 256 R HA 0.539 4.879 4.340 0.001 0.000 0.297 256 R C -1.423 174.598 176.300 -0.466 0.000 0.969 256 R CA -0.753 55.158 56.100 -0.315 0.000 0.879 256 R CB 2.429 32.523 30.300 -0.343 0.000 1.178 256 R HN 0.400 nan 8.270 nan 0.000 0.445 257 L N 3.912 124.838 121.223 -0.494 0.000 2.264 257 L HA 0.431 4.771 4.340 0.001 0.000 0.289 257 L C -1.510 174.960 176.870 -0.667 0.000 1.044 257 L CA -0.101 54.466 54.840 -0.454 0.000 0.807 257 L CB 0.419 42.320 42.059 -0.264 0.000 1.192 257 L HN 0.503 nan 8.230 nan 0.000 0.425 258 Y N 5.201 125.226 120.300 -0.458 0.000 2.524 258 Y HA 0.451 5.001 4.550 0.001 0.000 0.344 258 Y C -1.595 173.852 175.900 -0.755 0.000 1.012 258 Y CA -1.900 55.693 58.100 -0.845 0.000 1.068 258 Y CB 1.126 38.582 38.460 -1.673 0.000 1.249 258 Y HN 0.508 nan 8.280 nan 0.000 0.468 259 P HA -0.188 nan 4.420 nan 0.000 0.218 259 P C 0.562 177.859 177.300 -0.005 0.000 1.146 259 P CA 1.837 64.856 63.100 -0.135 0.000 0.813 259 P CB -0.057 31.673 31.700 0.051 0.000 0.778 260 W N -1.689 119.671 121.300 0.100 0.000 3.211 260 W HA 0.578 5.238 4.660 0.001 0.000 0.292 260 W C 0.455 177.019 176.519 0.075 0.000 1.268 260 W CA 0.407 57.789 57.345 0.061 0.000 1.702 260 W CB -0.150 29.324 29.460 0.023 0.000 1.092 260 W HN -0.051 nan 8.180 nan 0.000 0.643 261 G N -0.288 108.457 108.800 -0.091 0.000 2.324 261 G HA2 0.359 4.319 3.960 0.001 0.000 0.293 261 G HA3 0.359 4.319 3.960 0.001 0.000 0.293 261 G C -1.982 172.893 174.900 -0.042 0.000 1.297 261 G CA -0.720 44.387 45.100 0.012 0.000 0.853 261 G HN 0.100 nan 8.290 nan 0.000 0.535 262 V N 0.321 120.245 119.914 0.017 0.000 2.444 262 V HA 0.567 4.687 4.120 0.001 0.000 0.294 262 V C 0.273 176.418 176.094 0.085 0.000 1.022 262 V CA -0.750 61.544 62.300 -0.010 0.000 0.850 262 V CB 1.431 33.243 31.823 -0.019 0.000 0.992 262 V HN 0.749 nan 8.190 nan 0.000 0.426 263 V N 4.447 124.398 119.914 0.062 0.000 2.530 263 V HA 0.305 4.425 4.120 0.001 0.000 0.282 263 V C 0.257 176.446 176.094 0.160 0.000 1.048 263 V CA -0.443 61.950 62.300 0.155 0.000 0.997 263 V CB 1.101 33.002 31.823 0.130 0.000 0.987 263 V HN 0.914 nan 8.190 nan 0.000 0.477 264 E N 3.191 123.582 120.200 0.319 0.000 2.092 264 E HA 0.271 4.621 4.350 0.001 0.000 0.271 264 E C 0.454 177.057 176.600 0.005 0.000 0.919 264 E CA -0.533 55.902 56.400 0.058 0.000 0.760 264 E CB 2.007 31.646 29.700 -0.102 0.000 1.106 264 E HN 0.415 nan 8.360 nan 0.000 0.408 265 V N 3.281 123.140 119.914 -0.091 0.000 2.332 265 V HA -0.279 3.842 4.120 0.001 0.000 0.248 265 V C 1.369 177.376 176.094 -0.145 0.000 1.055 265 V CA 1.921 64.108 62.300 -0.189 0.000 1.038 265 V CB -0.301 31.267 31.823 -0.424 0.000 0.651 265 V HN 0.674 nan 8.190 nan 0.000 0.450 266 E N -0.213 119.914 120.200 -0.123 0.000 2.437 266 E HA 0.049 4.399 4.350 0.001 0.000 0.189 266 E C 0.439 177.030 176.600 -0.014 0.000 1.054 266 E CA -0.313 56.083 56.400 -0.007 0.000 0.874 266 E CB -0.021 29.670 29.700 -0.015 0.000 1.011 266 E HN 0.414 nan 8.360 nan 0.000 0.474 267 N N 1.988 120.645 118.700 -0.073 0.000 2.406 267 N HA 0.048 4.789 4.740 0.001 0.000 0.251 267 N C -1.748 173.749 175.510 -0.021 0.000 1.069 267 N CA -2.280 50.685 53.050 -0.142 0.000 0.947 267 N CB 1.098 39.292 38.487 -0.488 0.000 1.111 267 N HN -0.136 nan 8.380 nan 0.000 0.497 268 P HA -0.061 nan 4.420 nan 0.000 0.226 268 P C 0.435 177.788 177.300 0.089 0.000 1.153 268 P CA 0.859 63.995 63.100 0.061 0.000 0.777 268 P CB 0.516 32.243 31.700 0.045 0.000 0.794 269 E N -0.879 119.369 120.200 0.080 0.000 2.409 269 E HA -0.139 4.212 4.350 0.001 0.000 0.198 269 E C 1.586 178.367 176.600 0.301 0.000 1.024 269 E CA 0.819 57.311 56.400 0.154 0.000 0.861 269 E CB -0.403 29.383 29.700 0.143 0.000 0.788 269 E HN 0.623 nan 8.360 nan 0.000 0.521 270 H N -0.537 118.565 119.070 0.054 0.000 2.545 270 H HA 0.113 4.669 4.556 0.001 0.000 0.283 270 H C 0.487 175.858 175.328 0.071 0.000 0.997 270 H CA 0.334 56.419 56.048 0.062 0.000 1.269 270 H CB 0.741 30.535 29.762 0.054 0.000 1.451 270 H HN 0.182 nan 8.280 nan 0.000 0.508 271 N N -0.729 118.094 118.700 0.206 0.000 3.322 271 N HA -0.032 4.708 4.740 0.001 0.000 0.233 271 N C -1.687 173.909 175.510 0.144 0.000 1.399 271 N CA -0.586 52.558 53.050 0.157 0.000 0.894 271 N CB 0.989 39.569 38.487 0.156 0.000 1.440 271 N HN -0.246 nan 8.380 nan 0.000 0.503 272 D N 0.207 120.687 120.400 0.133 0.000 2.352 272 D HA 0.068 4.709 4.640 0.001 0.000 0.236 272 D C 0.504 176.804 176.300 0.001 0.000 1.148 272 D CA -0.052 54.006 54.000 0.098 0.000 0.844 272 D CB -0.418 40.504 40.800 0.205 0.000 0.933 272 D HN 0.453 nan 8.370 nan 0.000 0.507 273 F N 1.131 121.042 119.950 -0.065 0.000 2.069 273 F HA -0.246 4.282 4.527 0.001 0.000 0.298 273 F C 1.834 177.540 175.800 -0.156 0.000 1.113 273 F CA 1.148 59.084 58.000 -0.107 0.000 1.214 273 F CB -0.052 38.915 39.000 -0.054 0.000 0.978 273 F HN -0.095 nan 8.300 nan 0.000 0.474 274 L N 0.987 122.239 121.223 0.048 0.000 2.043 274 L HA -0.265 4.075 4.340 0.001 0.000 0.212 274 L C 2.362 179.085 176.870 -0.245 0.000 1.075 274 L CA 1.903 56.694 54.840 -0.082 0.000 0.752 274 L CB -0.953 41.127 42.059 0.035 0.000 0.891 274 L HN 0.140 nan 8.230 nan 0.000 0.432 275 K N -1.295 118.950 120.400 -0.259 0.000 2.025 275 K HA -0.189 4.131 4.320 0.001 0.000 0.207 275 K C 1.977 178.142 176.600 -0.725 0.000 1.049 275 K CA 1.274 57.344 56.287 -0.362 0.000 0.933 275 K CB -0.492 31.863 32.500 -0.242 0.000 0.714 275 K HN 0.114 nan 8.250 nan 0.000 0.438 276 L N 1.845 122.458 121.223 -1.018 0.000 2.012 276 L HA -0.197 4.144 4.340 0.001 0.000 0.210 276 L C 2.344 178.851 176.870 -0.605 0.000 1.073 276 L CA 1.731 55.940 54.840 -1.053 0.000 0.748 276 L CB -0.472 41.078 42.059 -0.848 0.000 0.891 276 L HN 0.095 nan 8.230 nan 0.000 0.431 277 R N -0.656 119.461 120.500 -0.639 0.000 2.062 277 R HA -0.068 4.273 4.340 0.001 0.000 0.231 277 R C 0.757 176.895 176.300 -0.271 0.000 1.136 277 R CA 1.291 57.095 56.100 -0.494 0.000 0.948 277 R CB -0.627 29.289 30.300 -0.640 0.000 0.845 277 R HN 0.421 nan 8.270 nan 0.000 0.430 281 I N 0.385 120.940 120.570 -0.026 0.000 2.286 281 I HA -0.171 4.000 4.170 0.001 0.000 0.245 281 I C 1.442 177.539 176.117 -0.033 0.000 1.104 281 I CA 1.879 63.147 61.300 -0.054 0.000 1.397 281 I CB -0.046 37.921 38.000 -0.054 0.000 1.072 281 I HN 0.305 nan 8.210 nan 0.000 0.417 282 T N -0.882 113.690 114.554 0.030 0.000 3.085 282 T HA -0.023 4.327 4.350 0.001 0.000 0.263 282 T C 0.391 174.996 174.700 -0.159 0.000 1.127 282 T CA 0.750 62.821 62.100 -0.048 0.000 1.103 282 T CB -0.236 68.603 68.868 -0.049 0.000 0.921 282 T HN 0.304 nan 8.240 nan 0.000 0.510 286 D N 0.707 121.173 120.400 0.109 0.000 2.084 286 D HA -0.072 4.569 4.640 0.001 0.000 0.196 286 D C 1.848 178.239 176.300 0.152 0.000 0.985 286 D CA 1.762 55.863 54.000 0.169 0.000 0.826 286 D CB -0.002 40.971 40.800 0.287 0.000 0.978 286 D HN 0.355 nan 8.370 nan 0.000 0.456 287 L N 0.235 121.523 121.223 0.108 0.000 1.997 287 L HA -0.298 4.043 4.340 0.001 0.000 0.216 287 L C 2.677 179.609 176.870 0.103 0.000 1.074 287 L CA 1.588 56.442 54.840 0.022 0.000 0.763 287 L CB -0.560 41.588 42.059 0.149 0.000 0.890 287 L HN 0.235 nan 8.230 nan 0.000 0.434 288 Q N -0.630 119.217 119.800 0.079 0.000 2.084 288 Q HA -0.240 4.100 4.340 0.001 0.000 0.202 288 Q C 2.160 178.181 176.000 0.035 0.000 0.978 288 Q CA 1.662 57.416 55.803 -0.082 0.000 0.844 288 Q CB -0.108 28.506 28.738 -0.208 0.000 0.898 288 Q HN 0.583 nan 8.270 nan 0.000 0.426 289 E N -0.175 120.056 120.200 0.053 0.000 2.107 289 E HA -0.110 4.240 4.350 0.001 0.000 0.191 289 E C 2.064 178.702 176.600 0.063 0.000 0.982 289 E CA 0.854 57.287 56.400 0.056 0.000 0.809 289 E CB 0.195 29.932 29.700 0.061 0.000 0.756 289 E HN 0.102 nan 8.360 nan 0.000 0.459 290 V N 1.240 121.206 119.914 0.086 0.000 2.515 290 V HA -0.214 3.907 4.120 0.001 0.000 0.250 290 V C 2.187 178.278 176.094 -0.005 0.000 1.058 290 V CA 1.920 64.248 62.300 0.048 0.000 1.064 290 V CB -0.561 31.340 31.823 0.130 0.000 0.675 290 V HN 0.329 nan 8.190 nan 0.000 0.461 291 T N -0.461 114.169 114.554 0.127 0.000 2.777 291 T HA -0.201 4.149 4.350 0.001 0.000 0.266 291 T C 2.246 177.029 174.700 0.138 0.000 1.040 291 T CA 1.956 64.200 62.100 0.241 0.000 1.141 291 T CB -0.333 68.720 68.868 0.308 0.000 0.868 291 T HN 0.692 nan 8.240 nan 0.000 0.444 292 Q N 2.102 121.950 119.800 0.080 0.000 1.969 292 Q HA -0.145 4.196 4.340 0.001 0.000 0.198 292 Q C 2.041 178.092 176.000 0.085 0.000 0.978 292 Q CA 1.772 57.614 55.803 0.064 0.000 0.830 292 Q CB -1.051 27.703 28.738 0.027 0.000 0.896 292 Q HN 0.576 nan 8.270 nan 0.000 0.431 293 D N -0.598 119.822 120.400 0.034 0.000 2.269 293 D HA 0.009 4.649 4.640 0.001 0.000 0.208 293 D C 1.687 177.961 176.300 -0.044 0.000 0.963 293 D CA 1.237 55.242 54.000 0.008 0.000 0.864 293 D CB 0.344 41.149 40.800 0.009 0.000 0.936 293 D HN 0.392 nan 8.370 nan 0.000 0.505 294 L N -0.602 120.558 121.223 -0.105 0.000 2.777 294 L HA 0.109 4.449 4.340 0.001 0.000 0.172 294 L C 1.966 178.731 176.870 -0.175 0.000 1.179 294 L CA 0.732 55.459 54.840 -0.189 0.000 0.859 294 L CB -0.354 41.505 42.059 -0.332 0.000 1.269 294 L HN -0.130 nan 8.230 nan 0.000 0.511 295 H N -1.302 117.771 119.070 0.005 0.000 2.363 295 H HA -0.127 4.430 4.556 0.001 0.000 0.301 295 H C 1.928 177.094 175.328 -0.269 0.000 1.074 295 H CA 2.034 58.064 56.048 -0.029 0.000 1.354 295 H CB -0.417 29.416 29.762 0.118 0.000 1.397 295 H HN 0.467 nan 8.280 nan 0.000 0.516 296 Y N 2.185 122.261 120.300 -0.373 0.000 2.286 296 Y HA -0.066 4.484 4.550 0.001 0.000 0.293 296 Y C 2.192 177.927 175.900 -0.275 0.000 1.124 296 Y CA 0.958 58.625 58.100 -0.721 0.000 1.178 296 Y CB 0.124 38.253 38.460 -0.553 0.000 1.010 296 Y HN -0.039 nan 8.280 nan 0.000 0.536 297 E N 0.453 120.432 120.200 -0.369 0.000 2.106 297 E HA -0.172 4.178 4.350 0.001 0.000 0.192 297 E C 1.719 178.170 176.600 -0.249 0.000 0.984 297 E CA 1.052 57.239 56.400 -0.356 0.000 0.806 297 E CB -0.324 29.277 29.700 -0.166 0.000 0.750 297 E HN 0.548 nan 8.360 nan 0.000 0.458 298 N N 0.830 119.434 118.700 -0.160 0.000 2.084 298 N HA -0.155 4.585 4.740 0.001 0.000 0.190 298 N C 1.652 177.099 175.510 -0.105 0.000 1.030 298 N CA 0.731 53.722 53.050 -0.098 0.000 0.849 298 N CB -0.733 37.734 38.487 -0.032 0.000 1.012 298 N HN 0.166 nan 8.380 nan 0.000 0.423 299 F N 1.989 121.783 119.950 -0.260 0.000 2.091 299 F HA -0.206 4.322 4.527 0.001 0.000 0.299 299 F C 2.569 178.233 175.800 -0.226 0.000 1.103 299 F CA 1.650 59.521 58.000 -0.216 0.000 1.228 299 F CB -0.156 38.646 39.000 -0.330 0.000 0.984 299 F HN -0.066 nan 8.300 nan 0.000 0.477 300 R N 0.100 120.461 120.500 -0.231 0.000 2.075 300 R HA -0.125 4.215 4.340 0.001 0.000 0.232 300 R C 2.270 178.411 176.300 -0.264 0.000 1.126 300 R CA 1.767 57.699 56.100 -0.280 0.000 0.963 300 R CB -0.422 29.605 30.300 -0.455 0.000 0.858 300 R HN 0.366 nan 8.270 nan 0.000 0.435 301 S N 0.382 115.948 115.700 -0.223 0.000 2.356 301 S HA -0.167 4.303 4.470 0.001 0.000 0.223 301 S C 2.312 176.814 174.600 -0.163 0.000 1.032 301 S CA 1.608 59.713 58.200 -0.159 0.000 1.005 301 S CB -0.553 62.574 63.200 -0.121 0.000 0.867 301 S HN 0.688 nan 8.310 nan 0.000 0.449 302 E N 2.152 122.235 120.200 -0.195 0.000 2.085 302 E HA -0.213 4.137 4.350 0.001 0.000 0.194 302 E C 1.921 178.394 176.600 -0.211 0.000 0.994 302 E CA 1.780 58.072 56.400 -0.180 0.000 0.801 302 E CB -0.776 28.817 29.700 -0.179 0.000 0.743 302 E HN 0.400 nan 8.360 nan 0.000 0.453 303 R N 0.233 120.539 120.500 -0.324 0.000 2.070 303 R HA 0.046 4.387 4.340 0.001 0.000 0.233 303 R C 2.278 178.487 176.300 -0.151 0.000 1.137 303 R CA 1.954 57.880 56.100 -0.289 0.000 0.945 303 R CB -0.919 29.117 30.300 -0.440 0.000 0.845 303 R HN 0.455 nan 8.270 nan 0.000 0.430 304 L N 0.321 121.467 121.223 -0.127 0.000 2.291 304 L HA -0.003 4.338 4.340 0.001 0.000 0.214 304 L C 2.269 179.101 176.870 -0.063 0.000 1.120 304 L CA 1.143 55.940 54.840 -0.073 0.000 0.799 304 L CB -0.237 41.787 42.059 -0.058 0.000 0.925 304 L HN 0.189 nan 8.230 nan 0.000 0.446 305 K N 0.247 120.601 120.400 -0.077 0.000 2.155 305 K HA -0.036 4.284 4.320 0.001 0.000 0.203 305 K C 1.487 178.055 176.600 -0.053 0.000 1.052 305 K CA 0.563 56.814 56.287 -0.060 0.000 0.948 305 K CB -0.055 32.406 32.500 -0.065 0.000 0.728 305 K HN 0.269 nan 8.250 nan 0.000 0.448 306 R N 0.000 120.461 120.500 -0.065 0.000 2.786 306 R HA 0.000 4.340 4.340 0.001 0.000 0.208 306 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 306 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 306 R HN 0.000 nan 8.270 nan 0.000 0.535