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 2ayn_1_B DATA FIRST_RESID 100 DATA SEQUENCE MELPCGLTNL GNTCYMNATV QCIRSVPELK DALKRYAGAL XXXXXXASAQ DATA SEQUENCE YITAALRDLF DSMDKTSSSI PPIILLQFLH MAFPQFAEKG EQGQYLQQDA DATA SEQUENCE NECWIQMMRV LQQKLEAIED DXXXXXXXXX XXXXXXXXXK SLIDQFFGVE DATA SEQUENCE FETTMKCTES EEEEVTKGKE NQLQLSCFIN QEVKYLFTGL KLRLQEEITK DATA SEQUENCE QSPTLQRNAL YIKSSKISRL PAYLTIQMVR FFYKEKESVN AKVLKDVKFP DATA SEQUENCE LMLDMYELCT PELQEKMVSF RSKFKDLEDX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XEPFSFADDI GSNNCGYYDL QAVLTHQGRS SSSGHYVSWV KRKQDEWIKF DATA SEQUENCE DDDKVSIVTP EDILRLSGGG DWHIAYVLLY GPR 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 100 M HA 0.000 nan 4.480 nan 0.000 0.227 100 M C 0.000 176.295 176.300 -0.009 0.000 1.140 100 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 100 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 101 E N 1.841 122.035 120.200 -0.009 0.000 2.223 101 E HA 0.678 5.028 4.350 0.000 0.000 0.282 101 E C -1.112 175.476 176.600 -0.020 0.000 1.046 101 E CA 0.120 56.514 56.400 -0.010 0.000 0.857 101 E CB 0.937 30.633 29.700 -0.007 0.000 1.055 101 E HN 0.251 nan 8.360 nan 0.000 0.409 102 L N 3.444 124.654 121.223 -0.022 0.000 2.838 102 L HA 0.430 4.770 4.340 0.000 0.000 0.266 102 L C -2.495 174.365 176.870 -0.017 0.000 1.040 102 L CA -1.892 52.922 54.840 -0.044 0.000 0.906 102 L CB 2.023 44.038 42.059 -0.073 0.000 1.501 102 L HN 0.394 nan 8.230 nan 0.000 0.407 103 P HA 0.257 nan 4.420 nan 0.000 0.281 103 P C -1.209 176.177 177.300 0.143 0.000 1.264 103 P CA -0.549 62.606 63.100 0.092 0.000 0.824 103 P CB 0.830 32.660 31.700 0.217 0.000 1.092 104 C N 1.589 120.975 119.300 0.142 0.000 2.633 104 C HA 0.513 4.973 4.460 0.000 0.000 0.415 104 C C 1.030 176.147 174.990 0.212 0.000 1.393 104 C CA 0.339 59.430 59.018 0.123 0.000 1.700 104 C CB -1.852 25.925 27.740 0.063 0.000 2.541 104 C HN 0.704 nan 8.230 nan 0.000 0.603 105 G N 5.419 114.321 108.800 0.170 0.000 2.488 105 G HA2 0.635 4.595 3.960 0.000 0.000 0.318 105 G HA3 0.635 4.595 3.960 0.000 0.000 0.318 105 G C -1.197 173.747 174.900 0.074 0.000 1.188 105 G CA -0.667 44.550 45.100 0.195 0.000 0.944 105 G HN 0.855 nan 8.290 nan 0.000 0.495 106 L N 0.179 121.426 121.223 0.041 0.000 2.346 106 L HA 0.390 4.730 4.340 0.000 0.000 0.276 106 L C 0.148 177.015 176.870 -0.006 0.000 1.006 106 L CA -0.793 54.038 54.840 -0.015 0.000 0.817 106 L CB 2.311 44.327 42.059 -0.071 0.000 1.272 106 L HN 0.378 nan 8.230 nan 0.000 0.421 107 T N 1.630 116.174 114.554 -0.016 0.000 2.832 107 T HA 0.075 4.425 4.350 0.000 0.000 0.296 107 T C 0.223 174.914 174.700 -0.015 0.000 0.968 107 T CA -0.328 61.768 62.100 -0.007 0.000 1.107 107 T CB 0.446 69.310 68.868 -0.007 0.000 0.916 107 T HN 0.428 nan 8.240 nan 0.000 0.517 108 N N 3.190 121.894 118.700 0.008 0.000 2.452 108 N HA 0.086 4.826 4.740 0.000 0.000 0.266 108 N C 0.701 176.220 175.510 0.015 0.000 1.175 108 N CA -0.075 52.983 53.050 0.014 0.000 0.945 108 N CB 0.570 39.086 38.487 0.049 0.000 1.063 108 N HN 0.578 nan 8.380 nan 0.000 0.472 109 L N 2.303 123.526 121.223 0.001 0.000 2.307 109 L HA 0.239 4.579 4.340 0.000 0.000 0.211 109 L C 0.990 177.910 176.870 0.083 0.000 1.099 109 L CA 0.310 55.165 54.840 0.024 0.000 0.816 109 L CB 0.088 42.136 42.059 -0.017 0.000 0.952 109 L HN 0.764 nan 8.230 nan 0.000 0.455 110 G N 0.282 109.141 108.800 0.099 0.000 2.936 110 G HA2 -0.044 3.916 3.960 0.000 0.000 0.227 110 G HA3 -0.044 3.916 3.960 0.000 0.000 0.227 110 G C -0.703 174.315 174.900 0.197 0.000 3.708 110 G CA -0.911 44.287 45.100 0.163 0.000 0.519 110 G HN 0.114 nan 8.290 nan 0.000 0.369 111 N N 0.509 119.318 118.700 0.181 0.000 2.641 111 N HA -0.188 4.552 4.740 0.000 0.000 0.267 111 N C 1.120 176.791 175.510 0.269 0.000 1.087 111 N CA 1.879 55.080 53.050 0.251 0.000 0.731 111 N CB -1.059 37.591 38.487 0.271 0.000 0.886 111 N HN 1.224 nan 8.380 nan 0.000 0.547 112 T N -5.311 109.299 114.554 0.093 0.000 3.009 112 T HA 0.046 4.396 4.350 0.000 0.000 0.267 112 T C 2.011 176.472 174.700 -0.397 0.000 0.942 112 T CA 0.458 62.397 62.100 -0.269 0.000 0.883 112 T CB -0.645 68.072 68.868 -0.252 0.000 1.192 112 T HN 0.550 nan 8.240 nan 0.000 0.524 113 C N 2.229 121.513 119.300 -0.028 0.000 2.397 113 C HA -0.208 4.252 4.460 0.000 0.000 0.282 113 C C 2.427 177.389 174.990 -0.046 0.000 1.252 113 C CA 0.774 59.812 59.018 0.033 0.000 1.811 113 C CB -2.362 25.536 27.740 0.263 0.000 2.027 113 C HN 0.729 nan 8.230 nan 0.000 0.503 114 Y N 0.717 120.988 120.300 -0.048 0.000 2.224 114 Y HA -0.098 4.452 4.550 0.000 0.000 0.289 114 Y C 2.547 178.250 175.900 -0.328 0.000 1.146 114 Y CA 1.561 59.428 58.100 -0.389 0.000 1.182 114 Y CB -0.936 37.197 38.460 -0.545 0.000 0.983 114 Y HN 0.355 nan 8.280 nan 0.000 0.524 115 M N 1.045 120.015 119.600 -1.049 0.000 2.073 115 M HA -0.171 4.309 4.480 0.000 0.000 0.259 115 M C 1.664 177.717 176.300 -0.411 0.000 1.079 115 M CA 1.913 56.774 55.300 -0.732 0.000 1.131 115 M CB -0.284 31.786 32.600 -0.883 0.000 1.316 115 M HN 0.289 nan 8.290 nan 0.000 0.415 116 N N 1.441 119.924 118.700 -0.361 0.000 2.073 116 N HA -0.229 4.511 4.740 0.000 0.000 0.199 116 N C 1.710 177.095 175.510 -0.208 0.000 1.023 116 N CA 2.245 55.153 53.050 -0.237 0.000 0.880 116 N CB -1.020 37.371 38.487 -0.161 0.000 1.052 116 N HN 0.542 nan 8.380 nan 0.000 0.449 117 A N 0.227 122.957 122.820 -0.149 0.000 1.865 117 A HA -0.193 4.127 4.320 0.000 0.000 0.217 117 A C 2.439 179.957 177.584 -0.110 0.000 1.191 117 A CA 2.448 54.439 52.037 -0.077 0.000 0.623 117 A CB -1.352 17.681 19.000 0.056 0.000 0.826 117 A HN 0.381 nan 8.150 nan 0.000 0.444 118 T N -0.051 114.411 114.554 -0.154 0.000 2.580 118 T HA -0.175 4.175 4.350 0.000 0.000 0.265 118 T C 1.928 176.418 174.700 -0.350 0.000 1.063 118 T CA 2.036 63.988 62.100 -0.246 0.000 1.170 118 T CB -0.774 67.936 68.868 -0.264 0.000 0.863 118 T HN 0.191 nan 8.240 nan 0.000 0.418 119 V N 1.391 121.128 119.914 -0.296 0.000 2.233 119 V HA -0.308 3.812 4.120 0.000 0.000 0.252 119 V C 2.609 178.591 176.094 -0.187 0.000 1.063 119 V CA 2.276 64.442 62.300 -0.224 0.000 1.032 119 V CB -0.901 30.810 31.823 -0.188 0.000 0.645 119 V HN 0.386 nan 8.190 nan 0.000 0.446 120 Q N -0.927 118.708 119.800 -0.275 0.000 2.152 120 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 120 Q C 2.195 178.016 176.000 -0.298 0.000 0.985 120 Q CA 2.603 58.161 55.803 -0.409 0.000 0.863 120 Q CB -0.647 27.689 28.738 -0.671 0.000 0.904 120 Q HN 0.755 nan 8.270 nan 0.000 0.422 121 C N -0.712 118.459 119.300 -0.214 0.000 2.453 121 C HA -0.068 4.392 4.460 0.000 0.000 0.277 121 C C 2.402 177.275 174.990 -0.194 0.000 1.262 121 C CA 0.539 59.494 59.018 -0.105 0.000 1.718 121 C CB -1.001 26.770 27.740 0.050 0.000 2.031 121 C HN 0.568 nan 8.230 nan 0.000 0.480 122 I N 1.588 121.928 120.570 -0.383 0.000 2.194 122 I HA -0.265 3.905 4.170 0.000 0.000 0.246 122 I C 2.755 178.767 176.117 -0.175 0.000 1.093 122 I CA 2.042 63.138 61.300 -0.340 0.000 1.355 122 I CB -0.633 37.162 38.000 -0.342 0.000 1.046 122 I HN 0.460 nan 8.210 nan 0.000 0.413 123 R N 1.383 121.750 120.500 -0.221 0.000 2.189 123 R HA -0.095 4.245 4.340 0.000 0.000 0.218 123 R C 2.157 178.225 176.300 -0.387 0.000 1.074 123 R CA 1.401 57.180 56.100 -0.536 0.000 0.991 123 R CB -0.586 29.111 30.300 -1.006 0.000 0.883 123 R HN 0.386 nan 8.270 nan 0.000 0.457 124 S N 0.193 115.752 115.700 -0.236 0.000 2.493 124 S HA -0.018 4.452 4.470 0.000 0.000 0.243 124 S C 0.737 175.257 174.600 -0.134 0.000 0.991 124 S CA 0.413 58.527 58.200 -0.143 0.000 0.957 124 S CB -0.120 63.050 63.200 -0.050 0.000 0.756 124 S HN 0.119 nan 8.310 nan 0.000 0.521 125 V N 3.684 123.483 119.914 -0.192 0.000 2.368 125 V HA 0.270 4.391 4.120 0.000 0.000 0.266 125 V C -1.357 174.600 176.094 -0.228 0.000 1.045 125 V CA -1.742 60.385 62.300 -0.288 0.000 0.899 125 V CB 1.001 32.577 31.823 -0.411 0.000 1.006 125 V HN 0.191 nan 8.190 nan 0.000 0.470 126 P HA -0.177 nan 4.420 nan 0.000 0.205 126 P C 1.408 178.622 177.300 -0.143 0.000 1.164 126 P CA 1.164 64.205 63.100 -0.099 0.000 0.938 126 P CB 0.231 31.925 31.700 -0.011 0.000 0.777 127 E N -1.211 118.889 120.200 -0.167 0.000 2.324 127 E HA -0.213 4.137 4.350 0.000 0.000 0.205 127 E C 1.725 178.155 176.600 -0.283 0.000 1.031 127 E CA 0.881 57.103 56.400 -0.296 0.000 0.836 127 E CB -1.005 28.321 29.700 -0.623 0.000 0.742 127 E HN 0.137 nan 8.360 nan 0.000 0.491 128 L N 0.565 121.654 121.223 -0.223 0.000 2.056 128 L HA -0.062 4.278 4.340 0.000 0.000 0.202 128 L C 1.727 178.557 176.870 -0.066 0.000 1.086 128 L CA 1.690 56.460 54.840 -0.118 0.000 0.758 128 L CB -0.428 41.596 42.059 -0.058 0.000 0.912 128 L HN -0.120 nan 8.230 nan 0.000 0.446 129 K N -0.013 120.334 120.400 -0.089 0.000 2.030 129 K HA -0.283 4.037 4.320 0.000 0.000 0.222 129 K C 1.771 178.363 176.600 -0.013 0.000 1.056 129 K CA 2.220 58.474 56.287 -0.056 0.000 0.957 129 K CB -0.789 31.614 32.500 -0.161 0.000 0.727 129 K HN 0.455 nan 8.250 nan 0.000 0.452 130 D N 0.297 120.666 120.400 -0.052 0.000 2.192 130 D HA -0.257 4.383 4.640 0.000 0.000 0.189 130 D C 1.887 178.177 176.300 -0.016 0.000 1.007 130 D CA 1.829 55.806 54.000 -0.037 0.000 0.859 130 D CB -0.413 40.351 40.800 -0.060 0.000 0.936 130 D HN 0.364 nan 8.370 nan 0.000 0.447 131 A N 0.809 123.608 122.820 -0.035 0.000 1.917 131 A HA -0.179 4.141 4.320 0.000 0.000 0.219 131 A C 2.517 180.120 177.584 0.032 0.000 1.182 131 A CA 1.221 53.251 52.037 -0.013 0.000 0.633 131 A CB -0.891 18.081 19.000 -0.045 0.000 0.819 131 A HN 0.214 nan 8.150 nan 0.000 0.448 132 L N -0.756 120.490 121.223 0.038 0.000 1.994 132 L HA -0.235 4.106 4.340 0.000 0.000 0.208 132 L C 2.637 179.571 176.870 0.106 0.000 1.071 132 L CA 1.949 56.830 54.840 0.069 0.000 0.745 132 L CB -0.430 41.683 42.059 0.091 0.000 0.892 132 L HN 0.361 nan 8.230 nan 0.000 0.431 133 K N -0.337 120.110 120.400 0.079 0.000 2.089 133 K HA -0.269 4.051 4.320 0.000 0.000 0.210 133 K C 2.180 178.815 176.600 0.058 0.000 1.048 133 K CA 1.600 57.923 56.287 0.060 0.000 0.926 133 K CB -0.263 32.259 32.500 0.036 0.000 0.714 133 K HN 0.162 nan 8.250 nan 0.000 0.448 134 R N 0.056 120.592 120.500 0.061 0.000 2.316 134 R HA -0.069 4.271 4.340 0.000 0.000 0.202 134 R C 0.444 176.800 176.300 0.093 0.000 1.029 134 R CA 0.128 56.261 56.100 0.056 0.000 1.018 134 R CB -0.047 30.280 30.300 0.045 0.000 0.888 134 R HN 0.075 nan 8.270 nan 0.000 0.471 135 Y N 0.132 120.419 120.300 -0.022 0.000 2.335 135 Y HA 0.288 4.838 4.550 0.000 0.000 0.348 135 Y C -0.481 175.399 175.900 -0.033 0.000 1.280 135 Y CA -0.287 57.796 58.100 -0.029 0.000 1.504 135 Y CB 0.778 39.215 38.460 -0.039 0.000 1.366 135 Y HN 0.134 nan 8.280 nan 0.000 0.621 136 A N 2.125 124.262 122.820 -1.140 0.000 2.573 136 A HA 0.568 4.888 4.320 0.000 0.000 0.312 136 A C -0.744 176.311 177.584 -0.881 0.000 1.041 136 A CA -0.166 51.407 52.037 -0.774 0.000 0.880 136 A CB 0.103 18.899 19.000 -0.340 0.000 1.249 136 A HN 1.211 nan 8.150 nan 0.000 0.385 137 G N 0.079 108.508 108.800 -0.619 0.000 3.211 137 G HA2 1.080 5.040 3.960 0.000 0.000 0.167 137 G HA3 1.080 5.040 3.960 0.000 0.000 0.167 137 G C -0.083 174.694 174.900 -0.204 0.000 1.212 137 G CA -0.247 44.632 45.100 -0.368 0.000 0.928 137 G HN 2.471 nan 8.290 nan 0.000 0.607 138 A N -1.080 121.648 122.820 -0.152 0.000 2.540 138 A HA 0.476 4.796 4.320 0.000 0.000 0.315 138 A C -0.534 176.993 177.584 -0.095 0.000 1.037 138 A CA -0.523 51.451 52.037 -0.106 0.000 0.940 138 A CB 0.011 18.963 19.000 -0.081 0.000 1.262 138 A HN 1.084 nan 8.150 nan 0.000 0.377 147 S N -0.154 115.589 115.700 0.072 0.000 2.370 147 S HA -0.094 4.376 4.470 0.000 0.000 0.226 147 S C 2.338 176.985 174.600 0.078 0.000 1.033 147 S CA 2.415 60.661 58.200 0.078 0.000 1.011 147 S CB -0.652 62.491 63.200 -0.095 0.000 0.852 147 S HN 1.584 nan 8.310 nan 0.000 0.457 148 A N 1.369 124.197 122.820 0.013 0.000 1.870 148 A HA -0.336 3.984 4.320 0.000 0.000 0.219 148 A C 2.072 179.674 177.584 0.031 0.000 1.224 148 A CA 2.352 54.398 52.037 0.015 0.000 0.650 148 A CB -1.225 17.781 19.000 0.010 0.000 0.836 148 A HN 0.581 nan 8.150 nan 0.000 0.454 149 Q N -1.641 118.163 119.800 0.008 0.000 2.082 149 Q HA -0.291 4.049 4.340 0.000 0.000 0.211 149 Q C 1.969 177.984 176.000 0.024 0.000 1.002 149 Q CA 2.605 58.404 55.803 -0.007 0.000 0.868 149 Q CB -0.380 28.290 28.738 -0.113 0.000 0.931 149 Q HN 0.810 nan 8.270 nan 0.000 0.414 150 Y N -0.044 120.343 120.300 0.144 0.000 2.165 150 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 150 Y C 2.184 178.209 175.900 0.208 0.000 1.155 150 Y CA 1.302 59.566 58.100 0.273 0.000 1.164 150 Y CB -0.038 38.670 38.460 0.413 0.000 0.978 150 Y HN 0.203 nan 8.280 nan 0.000 0.513 151 I N -0.894 119.855 120.570 0.298 0.000 2.252 151 I HA -0.288 3.882 4.170 0.000 0.000 0.245 151 I C 2.175 178.261 176.117 -0.052 0.000 1.102 151 I CA 1.489 62.852 61.300 0.104 0.000 1.385 151 I CB -0.467 37.587 38.000 0.089 0.000 1.064 151 I HN 0.219 nan 8.210 nan 0.000 0.414 152 T N 0.955 115.468 114.554 -0.067 0.000 2.684 152 T HA -0.206 4.144 4.350 0.000 0.000 0.267 152 T C 1.983 176.602 174.700 -0.135 0.000 1.036 152 T CA 1.483 63.462 62.100 -0.202 0.000 1.148 152 T CB -0.391 68.240 68.868 -0.395 0.000 0.863 152 T HN 0.471 nan 8.240 nan 0.000 0.436 153 A N 1.919 124.754 122.820 0.025 0.000 1.829 153 A HA 0.092 4.412 4.320 0.000 0.000 0.216 153 A C 2.736 180.256 177.584 -0.108 0.000 1.207 153 A CA 2.216 54.291 52.037 0.063 0.000 0.622 153 A CB -1.542 17.511 19.000 0.087 0.000 0.846 153 A HN 0.517 nan 8.150 nan 0.000 0.447 154 A N -0.922 121.772 122.820 -0.209 0.000 1.985 154 A HA -0.231 4.089 4.320 0.000 0.000 0.223 154 A C 2.161 179.538 177.584 -0.345 0.000 1.189 154 A CA 2.230 54.049 52.037 -0.363 0.000 0.658 154 A CB -0.800 17.845 19.000 -0.591 0.000 0.820 154 A HN 0.790 nan 8.150 nan 0.000 0.464 155 L N 0.280 121.291 121.223 -0.354 0.000 2.017 155 L HA -0.201 4.139 4.340 0.000 0.000 0.208 155 L C 2.659 179.122 176.870 -0.677 0.000 1.073 155 L CA 2.684 57.192 54.840 -0.552 0.000 0.745 155 L CB -0.587 41.156 42.059 -0.527 0.000 0.894 155 L HN 0.629 nan 8.230 nan 0.000 0.432 156 R N -1.129 119.147 120.500 -0.375 0.000 2.066 156 R HA -0.104 4.236 4.340 0.000 0.000 0.232 156 R C 1.777 177.996 176.300 -0.133 0.000 1.131 156 R CA 1.627 57.604 56.100 -0.206 0.000 0.955 156 R CB -1.493 28.790 30.300 -0.029 0.000 0.851 156 R HN 0.209 nan 8.270 nan 0.000 0.432 157 D N 0.872 121.188 120.400 -0.139 0.000 2.133 157 D HA -0.201 4.439 4.640 0.000 0.000 0.192 157 D C 1.818 178.061 176.300 -0.096 0.000 1.001 157 D CA 1.506 55.444 54.000 -0.103 0.000 0.844 157 D CB -0.259 40.463 40.800 -0.130 0.000 0.944 157 D HN 0.191 nan 8.370 nan 0.000 0.447 158 L N -0.421 120.697 121.223 -0.175 0.000 1.994 158 L HA -0.212 4.128 4.340 0.000 0.000 0.208 158 L C 2.170 179.062 176.870 0.036 0.000 1.071 158 L CA 1.252 56.014 54.840 -0.129 0.000 0.745 158 L CB -0.222 41.689 42.059 -0.247 0.000 0.892 158 L HN -0.013 nan 8.230 nan 0.000 0.431 159 F N 0.569 120.458 119.950 -0.102 0.000 2.065 159 F HA -0.300 4.227 4.527 0.000 0.000 0.298 159 F C 2.592 178.351 175.800 -0.068 0.000 1.112 159 F CA 1.232 59.177 58.000 -0.092 0.000 1.212 159 F CB -1.266 37.678 39.000 -0.094 0.000 0.975 159 F HN 0.258 nan 8.300 nan 0.000 0.476 160 D N 0.029 120.514 120.400 0.142 0.000 2.137 160 D HA -0.173 4.468 4.640 0.000 0.000 0.189 160 D C 2.316 178.638 176.300 0.036 0.000 0.998 160 D CA 2.164 56.201 54.000 0.062 0.000 0.839 160 D CB -0.350 40.466 40.800 0.027 0.000 0.962 160 D HN 0.169 nan 8.370 nan 0.000 0.446 161 S N 0.252 115.964 115.700 0.019 0.000 2.419 161 S HA -0.138 4.332 4.470 0.000 0.000 0.235 161 S C 2.014 176.625 174.600 0.018 0.000 1.019 161 S CA 0.764 58.968 58.200 0.007 0.000 0.982 161 S CB -0.129 63.065 63.200 -0.011 0.000 0.789 161 S HN 0.310 nan 8.310 nan 0.000 0.490 162 M N 0.992 120.616 119.600 0.041 0.000 2.319 162 M HA -0.050 4.430 4.480 0.000 0.000 0.265 162 M C 0.331 176.642 176.300 0.019 0.000 1.068 162 M CA 0.911 56.234 55.300 0.038 0.000 1.118 162 M CB -0.309 32.332 32.600 0.067 0.000 1.395 162 M HN 0.057 nan 8.290 nan 0.000 0.435 163 D N 0.886 121.295 120.400 0.016 0.000 2.400 163 D HA 0.071 4.711 4.640 0.000 0.000 0.243 163 D C 0.708 177.010 176.300 0.003 0.000 1.184 163 D CA 0.477 54.478 54.000 0.001 0.000 0.853 163 D CB 0.250 41.048 40.800 -0.003 0.000 0.944 163 D HN 0.394 nan 8.370 nan 0.000 0.501 164 K N -1.490 118.914 120.400 0.007 0.000 2.886 164 K HA 0.043 4.363 4.320 0.000 0.000 0.257 164 K C 1.610 178.214 176.600 0.006 0.000 2.209 164 K CA -0.099 56.191 56.287 0.005 0.000 1.251 164 K CB -0.148 32.353 32.500 0.003 0.000 2.489 164 K HN -0.282 nan 8.250 nan 0.000 0.388 165 T N 1.733 116.291 114.554 0.006 0.000 2.873 165 T HA -0.313 4.037 4.350 0.000 0.000 0.258 165 T C 1.093 175.799 174.700 0.009 0.000 1.024 165 T CA 1.982 64.086 62.100 0.007 0.000 1.165 165 T CB -0.638 68.234 68.868 0.007 0.000 0.827 165 T HN 0.464 nan 8.240 nan 0.000 0.495 166 S N -0.091 115.617 115.700 0.013 0.000 3.364 166 S HA -0.276 4.194 4.470 0.000 0.000 0.361 166 S C 1.125 175.734 174.600 0.015 0.000 1.107 166 S CA 1.527 59.736 58.200 0.015 0.000 1.029 166 S CB -1.244 61.961 63.200 0.008 0.000 0.912 166 S HN 0.939 nan 8.310 nan 0.000 0.513 167 S N -2.123 113.588 115.700 0.018 0.000 4.198 167 S HA 0.676 5.146 4.470 0.000 0.000 0.202 167 S C 0.154 174.768 174.600 0.024 0.000 1.124 167 S CA 0.400 58.610 58.200 0.016 0.000 1.050 167 S CB 1.043 64.249 63.200 0.010 0.000 1.401 167 S HN 0.793 nan 8.310 nan 0.000 0.589 168 S N -0.083 115.629 115.700 0.020 0.000 2.597 168 S HA 0.657 5.127 4.470 0.000 0.000 0.274 168 S C -1.957 172.649 174.600 0.009 0.000 1.132 168 S CA -0.758 57.455 58.200 0.022 0.000 0.835 168 S CB 1.444 64.655 63.200 0.019 0.000 1.092 168 S HN 0.519 nan 8.310 nan 0.000 0.457 169 I N 1.712 122.282 120.570 0.001 0.000 2.722 169 I HA 0.364 4.534 4.170 0.000 0.000 0.292 169 I C -2.997 173.104 176.117 -0.027 0.000 1.267 169 I CA -2.157 59.134 61.300 -0.014 0.000 1.036 169 I CB 3.134 41.122 38.000 -0.020 0.000 1.281 169 I HN 0.294 nan 8.210 nan 0.000 0.423 170 P HA 0.324 nan 4.420 nan 0.000 0.295 170 P C -2.414 174.850 177.300 -0.060 0.000 1.354 170 P CA -1.544 61.533 63.100 -0.037 0.000 0.814 170 P CB 0.543 32.231 31.700 -0.020 0.000 0.935 171 P HA 0.203 nan 4.420 nan 0.000 0.220 171 P C 0.919 178.145 177.300 -0.123 0.000 1.793 171 P CA -0.098 62.929 63.100 -0.121 0.000 0.917 171 P CB -0.275 31.329 31.700 -0.159 0.000 1.755 172 I N -0.414 120.108 120.570 -0.080 0.000 2.091 172 I HA -0.320 3.850 4.170 0.000 0.000 0.239 172 I C 2.197 178.281 176.117 -0.055 0.000 1.061 172 I CA 1.623 62.891 61.300 -0.054 0.000 1.317 172 I CB -0.914 37.081 38.000 -0.008 0.000 1.031 172 I HN 0.034 nan 8.210 nan 0.000 0.401 173 I N 0.624 121.155 120.570 -0.065 0.000 2.130 173 I HA -0.378 3.792 4.170 0.000 0.000 0.241 173 I C 2.687 178.703 176.117 -0.168 0.000 1.023 173 I CA 1.774 63.011 61.300 -0.105 0.000 1.293 173 I CB -0.690 37.179 38.000 -0.219 0.000 1.001 173 I HN 0.293 nan 8.210 nan 0.000 0.407 174 L N 0.433 121.518 121.223 -0.230 0.000 2.005 174 L HA -0.177 4.163 4.340 0.000 0.000 0.207 174 L C 2.312 179.095 176.870 -0.145 0.000 1.072 174 L CA 1.615 56.319 54.840 -0.227 0.000 0.744 174 L CB -0.741 41.166 42.059 -0.254 0.000 0.895 174 L HN 0.170 nan 8.230 nan 0.000 0.433 175 L N -0.071 121.026 121.223 -0.210 0.000 1.976 175 L HA -0.346 3.994 4.340 0.000 0.000 0.223 175 L C 2.577 179.212 176.870 -0.391 0.000 1.081 175 L CA 2.309 56.931 54.840 -0.364 0.000 0.784 175 L CB -0.978 40.876 42.059 -0.343 0.000 0.896 175 L HN 0.492 nan 8.230 nan 0.000 0.438 176 Q N -1.556 118.178 119.800 -0.110 0.000 2.096 176 Q HA -0.268 4.072 4.340 0.000 0.000 0.208 176 Q C 2.185 178.263 176.000 0.130 0.000 0.993 176 Q CA 2.297 58.154 55.803 0.090 0.000 0.862 176 Q CB -0.394 28.449 28.738 0.176 0.000 0.915 176 Q HN 0.481 nan 8.270 nan 0.000 0.416 177 F N 0.132 120.020 119.950 -0.103 0.000 2.171 177 F HA -0.188 4.339 4.527 0.000 0.000 0.300 177 F C 2.108 177.859 175.800 -0.082 0.000 1.090 177 F CA 0.789 58.735 58.000 -0.089 0.000 1.293 177 F CB -0.641 38.312 39.000 -0.078 0.000 1.013 177 F HN 0.091 nan 8.300 nan 0.000 0.486 178 L N -0.703 120.589 121.223 0.115 0.000 2.046 178 L HA -0.229 4.111 4.340 0.000 0.000 0.208 178 L C 2.652 179.680 176.870 0.263 0.000 1.077 178 L CA 1.788 56.738 54.840 0.184 0.000 0.747 178 L CB -0.737 41.397 42.059 0.125 0.000 0.896 178 L HN 0.086 nan 8.230 nan 0.000 0.432 179 H N -1.098 118.087 119.070 0.191 0.000 2.270 179 H HA -0.139 4.417 4.556 0.000 0.000 0.299 179 H C 2.337 177.692 175.328 0.044 0.000 1.077 179 H CA 1.877 58.026 56.048 0.169 0.000 1.294 179 H CB -0.501 29.323 29.762 0.103 0.000 1.371 179 H HN 0.256 nan 8.280 nan 0.000 0.491 180 M N 0.298 119.942 119.600 0.073 0.000 2.113 180 M HA -0.189 4.291 4.480 0.000 0.000 0.255 180 M C 2.429 178.644 176.300 -0.142 0.000 1.073 180 M CA 1.739 56.987 55.300 -0.086 0.000 1.091 180 M CB -1.071 31.374 32.600 -0.259 0.000 1.309 180 M HN 0.300 nan 8.290 nan 0.000 0.407 181 A N -1.742 120.917 122.820 -0.269 0.000 2.119 181 A HA 0.060 4.380 4.320 0.000 0.000 0.216 181 A C 0.671 177.836 177.584 -0.699 0.000 1.152 181 A CA 0.476 52.168 52.037 -0.576 0.000 0.708 181 A CB -0.253 18.208 19.000 -0.900 0.000 0.805 181 A HN 0.473 nan 8.150 nan 0.000 0.460 182 F N -1.486 118.487 119.950 0.039 0.000 2.646 182 F HA 0.290 4.817 4.527 0.000 0.000 0.336 182 F C -2.011 173.727 175.800 -0.102 0.000 1.437 182 F CA -1.782 56.150 58.000 -0.112 0.000 1.142 182 F CB 1.308 40.161 39.000 -0.244 0.000 1.530 182 F HN 0.007 nan 8.300 nan 0.000 0.591 183 P HA -0.337 nan 4.420 nan 0.000 0.222 183 P C 1.836 179.167 177.300 0.051 0.000 1.155 183 P CA 1.891 65.033 63.100 0.070 0.000 0.890 183 P CB 0.089 31.804 31.700 0.024 0.000 0.790 184 Q N -0.915 118.848 119.800 -0.062 0.000 2.217 184 Q HA -0.212 4.128 4.340 0.000 0.000 0.209 184 Q C 2.004 178.020 176.000 0.027 0.000 0.988 184 Q CA 1.870 57.609 55.803 -0.106 0.000 0.878 184 Q CB -1.733 26.843 28.738 -0.269 0.000 0.909 184 Q HN 0.375 nan 8.270 nan 0.000 0.424 185 F N 1.061 121.106 119.950 0.158 0.000 2.293 185 F HA 0.149 4.676 4.527 0.000 0.000 0.297 185 F C 2.365 178.296 175.800 0.218 0.000 1.089 185 F CA 0.238 58.355 58.000 0.195 0.000 1.377 185 F CB -0.015 39.193 39.000 0.346 0.000 1.051 185 F HN 0.147 nan 8.300 nan 0.000 0.511 186 A N 0.110 123.115 122.820 0.309 0.000 2.252 186 A HA 0.002 4.322 4.320 0.000 0.000 0.207 186 A C 0.522 178.199 177.584 0.155 0.000 1.194 186 A CA 0.004 52.059 52.037 0.031 0.000 0.809 186 A CB -0.853 18.112 19.000 -0.059 0.000 0.814 186 A HN 0.262 nan 8.150 nan 0.000 0.482 187 E N 0.745 121.039 120.200 0.157 0.000 2.452 187 E HA 0.125 4.475 4.350 0.000 0.000 0.261 187 E C -0.509 176.133 176.600 0.070 0.000 0.987 187 E CA 0.587 57.041 56.400 0.089 0.000 0.926 187 E CB 0.369 30.120 29.700 0.084 0.000 0.934 187 E HN 0.355 nan 8.360 nan 0.000 0.452 188 K N 1.441 121.824 120.400 -0.028 0.000 2.292 188 K HA 0.345 4.665 4.320 0.000 0.000 0.257 188 K C 0.257 176.823 176.600 -0.056 0.000 0.940 188 K CA -0.667 55.555 56.287 -0.109 0.000 0.811 188 K CB 1.959 34.316 32.500 -0.239 0.000 1.120 188 K HN 0.559 nan 8.250 nan 0.000 0.428 189 G N 1.143 109.921 108.800 -0.036 0.000 2.466 189 G HA2 -0.094 3.866 3.960 0.000 0.000 0.279 189 G HA3 -0.094 3.866 3.960 0.000 0.000 0.279 189 G C 0.066 174.949 174.900 -0.029 0.000 1.410 189 G CA -0.380 44.711 45.100 -0.015 0.000 1.065 189 G HN 0.821 nan 8.290 nan 0.000 0.547 190 E N -1.048 119.142 120.200 -0.017 0.000 2.296 190 E HA 0.137 4.487 4.350 0.000 0.000 0.196 190 E C 0.143 176.729 176.600 -0.022 0.000 1.143 190 E CA 0.103 56.492 56.400 -0.019 0.000 1.145 190 E CB -0.024 29.670 29.700 -0.010 0.000 1.215 190 E HN 0.534 nan 8.360 nan 0.000 0.447 191 Q N -0.666 119.115 119.800 -0.032 0.000 1.956 191 Q HA 0.173 4.513 4.340 0.000 0.000 0.217 191 Q C 0.705 176.672 176.000 -0.054 0.000 0.835 191 Q CA 0.006 55.790 55.803 -0.031 0.000 0.974 191 Q CB 1.403 30.133 28.738 -0.014 0.000 1.258 191 Q HN 0.440 nan 8.270 nan 0.000 0.406 192 G N 1.892 110.638 108.800 -0.089 0.000 2.435 192 G HA2 -0.430 3.530 3.960 0.000 0.000 0.245 192 G HA3 -0.430 3.530 3.960 0.000 0.000 0.245 192 G C 0.385 175.156 174.900 -0.215 0.000 1.073 192 G CA 0.587 45.592 45.100 -0.158 0.000 0.638 192 G HN 0.520 nan 8.290 nan 0.000 0.521 193 Q N 0.477 120.217 119.800 -0.099 0.000 2.955 193 Q HA 0.062 4.402 4.340 0.000 0.000 0.361 193 Q C -0.391 175.593 176.000 -0.027 0.000 1.060 193 Q CA 0.223 56.009 55.803 -0.029 0.000 1.177 193 Q CB -0.045 28.703 28.738 0.018 0.000 0.991 193 Q HN 0.480 nan 8.270 nan 0.000 0.414 194 Y N 2.746 123.084 120.300 0.064 0.000 2.411 194 Y HA 0.174 4.724 4.550 0.000 0.000 0.333 194 Y C 0.617 176.583 175.900 0.110 0.000 1.186 194 Y CA -0.170 57.980 58.100 0.083 0.000 1.381 194 Y CB 0.598 39.133 38.460 0.126 0.000 1.273 194 Y HN 0.569 nan 8.280 nan 0.000 0.546 195 L N 2.000 123.404 121.223 0.301 0.000 2.431 195 L HA 0.307 4.647 4.340 0.000 0.000 0.260 195 L C 0.071 177.083 176.870 0.236 0.000 1.098 195 L CA -1.131 53.836 54.840 0.212 0.000 0.800 195 L CB 0.578 42.724 42.059 0.145 0.000 1.210 195 L HN 0.506 nan 8.230 nan 0.000 0.465 196 Q N 0.902 120.816 119.800 0.189 0.000 2.368 196 Q HA 0.234 4.574 4.340 0.000 0.000 0.237 196 Q C -1.080 174.938 176.000 0.030 0.000 0.987 196 Q CA 0.223 56.152 55.803 0.209 0.000 0.896 196 Q CB 0.981 29.861 28.738 0.237 0.000 1.241 196 Q HN 0.327 nan 8.270 nan 0.000 0.485 197 Q N 0.831 120.518 119.800 -0.189 0.000 2.587 197 Q HA 0.273 4.613 4.340 0.000 0.000 0.293 197 Q C -1.392 174.415 176.000 -0.322 0.000 1.083 197 Q CA -0.752 54.748 55.803 -0.504 0.000 0.792 197 Q CB 1.323 29.170 28.738 -1.485 0.000 1.484 197 Q HN 0.776 nan 8.270 nan 0.000 0.446 198 D N 0.579 120.839 120.400 -0.233 0.000 2.402 198 D HA 0.265 4.905 4.640 0.000 0.000 0.235 198 D C 0.806 176.999 176.300 -0.179 0.000 1.226 198 D CA 0.123 54.076 54.000 -0.078 0.000 0.918 198 D CB 0.858 41.662 40.800 0.007 0.000 1.043 198 D HN 0.583 nan 8.370 nan 0.000 0.506 199 A N 5.065 127.592 122.820 -0.488 0.000 1.929 199 A HA -0.319 4.001 4.320 0.000 0.000 0.221 199 A C 2.057 179.595 177.584 -0.076 0.000 1.211 199 A CA 1.729 53.503 52.037 -0.438 0.000 0.657 199 A CB -0.650 17.894 19.000 -0.760 0.000 0.827 199 A HN 0.758 nan 8.150 nan 0.000 0.462 200 N N -0.996 117.683 118.700 -0.034 0.000 2.223 200 N HA -0.179 4.561 4.740 0.000 0.000 0.185 200 N C 1.759 177.311 175.510 0.070 0.000 1.016 200 N CA 1.365 54.381 53.050 -0.056 0.000 0.863 200 N CB -0.183 38.152 38.487 -0.253 0.000 0.983 200 N HN 0.498 nan 8.380 nan 0.000 0.429 201 E N 0.851 121.095 120.200 0.072 0.000 2.038 201 E HA -0.171 4.179 4.350 0.000 0.000 0.195 201 E C 2.150 178.826 176.600 0.128 0.000 1.000 201 E CA 0.612 57.070 56.400 0.097 0.000 0.803 201 E CB -0.793 28.992 29.700 0.141 0.000 0.750 201 E HN 0.383 nan 8.360 nan 0.000 0.448 202 C N 1.123 120.472 119.300 0.082 0.000 2.413 202 C HA -0.149 4.312 4.460 0.000 0.000 0.276 202 C C 2.455 177.453 174.990 0.014 0.000 1.248 202 C CA 0.951 59.967 59.018 -0.003 0.000 1.742 202 C CB -1.532 26.140 27.740 -0.112 0.000 2.017 202 C HN 0.632 nan 8.230 nan 0.000 0.481 203 W N 1.589 122.822 121.300 -0.112 0.000 2.311 203 W HA -0.142 4.518 4.660 0.000 0.000 0.326 203 W C 2.162 178.614 176.519 -0.113 0.000 1.239 203 W CA 2.295 59.566 57.345 -0.123 0.000 1.258 203 W CB -1.213 28.159 29.460 -0.146 0.000 1.165 203 W HN 0.382 nan 8.180 nan 0.000 0.466 204 I N 0.923 121.692 120.570 0.331 0.000 2.091 204 I HA -0.404 3.766 4.170 0.000 0.000 0.239 204 I C 2.677 178.822 176.117 0.047 0.000 1.061 204 I CA 1.712 63.126 61.300 0.190 0.000 1.317 204 I CB -1.376 36.676 38.000 0.086 0.000 1.031 204 I HN 0.026 nan 8.210 nan 0.000 0.401 205 Q N 0.373 120.146 119.800 -0.045 0.000 2.173 205 Q HA -0.227 4.113 4.340 0.000 0.000 0.208 205 Q C 2.202 178.193 176.000 -0.016 0.000 0.989 205 Q CA 1.918 57.615 55.803 -0.177 0.000 0.872 205 Q CB -0.376 27.995 28.738 -0.612 0.000 0.909 205 Q HN 0.639 nan 8.270 nan 0.000 0.420 206 M N -1.251 118.334 119.600 -0.025 0.000 2.193 206 M HA -0.066 4.414 4.480 0.000 0.000 0.265 206 M C 2.054 178.303 176.300 -0.085 0.000 1.071 206 M CA 0.802 56.082 55.300 -0.034 0.000 1.140 206 M CB -0.202 32.305 32.600 -0.155 0.000 1.369 206 M HN 0.146 nan 8.290 nan 0.000 0.423 207 M N -0.033 119.497 119.600 -0.116 0.000 2.108 207 M HA -0.203 4.277 4.480 0.000 0.000 0.261 207 M C 2.167 178.437 176.300 -0.050 0.000 1.066 207 M CA 1.771 56.999 55.300 -0.121 0.000 1.107 207 M CB -1.322 31.250 32.600 -0.046 0.000 1.356 207 M HN 0.261 nan 8.290 nan 0.000 0.406 208 R N 0.160 120.662 120.500 0.004 0.000 2.096 208 R HA -0.150 4.190 4.340 0.000 0.000 0.240 208 R C 2.017 178.336 176.300 0.032 0.000 1.139 208 R CA 1.900 58.019 56.100 0.031 0.000 0.952 208 R CB -0.268 30.065 30.300 0.056 0.000 0.854 208 R HN 0.217 nan 8.270 nan 0.000 0.436 209 V N 1.371 121.315 119.914 0.050 0.000 2.214 209 V HA -0.309 3.811 4.120 0.000 0.000 0.245 209 V C 2.441 178.509 176.094 -0.043 0.000 1.047 209 V CA 2.242 64.560 62.300 0.030 0.000 0.998 209 V CB -0.737 31.116 31.823 0.051 0.000 0.633 209 V HN 0.355 nan 8.190 nan 0.000 0.446 210 L N -0.095 121.075 121.223 -0.087 0.000 2.064 210 L HA -0.357 3.983 4.340 0.000 0.000 0.216 210 L C 2.727 179.552 176.870 -0.075 0.000 1.077 210 L CA 2.315 57.079 54.840 -0.126 0.000 0.766 210 L CB -0.811 41.166 42.059 -0.137 0.000 0.890 210 L HN 0.516 nan 8.230 nan 0.000 0.435 211 Q N 0.927 120.704 119.800 -0.037 0.000 2.045 211 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 211 Q C 1.537 177.543 176.000 0.010 0.000 0.991 211 Q CA 2.203 58.010 55.803 0.007 0.000 0.851 211 Q CB -0.106 28.646 28.738 0.023 0.000 0.911 211 Q HN 0.702 nan 8.270 nan 0.000 0.418 212 Q N -1.253 118.548 119.800 0.001 0.000 2.412 212 Q HA 0.144 4.484 4.340 0.000 0.000 0.298 212 Q C -0.036 175.956 176.000 -0.013 0.000 0.938 212 Q CA -0.160 55.647 55.803 0.007 0.000 0.968 212 Q CB 0.857 29.606 28.738 0.019 0.000 1.187 212 Q HN 0.087 nan 8.270 nan 0.000 0.421 213 K N -0.161 120.211 120.400 -0.047 0.000 2.948 213 K HA 0.228 4.548 4.320 0.000 0.000 0.182 213 K C -0.027 176.506 176.600 -0.112 0.000 1.750 213 K CA 0.066 56.298 56.287 -0.092 0.000 1.390 213 K CB 0.467 32.825 32.500 -0.237 0.000 1.986 213 K HN 0.228 nan 8.250 nan 0.000 0.628 214 L N 3.823 124.965 121.223 -0.135 0.000 2.407 214 L HA 0.183 4.523 4.340 0.000 0.000 0.282 214 L C 0.632 177.511 176.870 0.014 0.000 1.110 214 L CA -0.061 54.732 54.840 -0.078 0.000 0.863 214 L CB 0.384 42.396 42.059 -0.078 0.000 1.207 214 L HN 0.181 nan 8.230 nan 0.000 0.454 215 E N 2.756 122.988 120.200 0.053 0.000 2.383 215 E HA 0.360 4.710 4.350 0.000 0.000 0.264 215 E C -0.044 176.598 176.600 0.070 0.000 1.050 215 E CA -0.501 55.938 56.400 0.066 0.000 0.896 215 E CB 1.170 30.914 29.700 0.073 0.000 0.982 215 E HN 0.663 nan 8.360 nan 0.000 0.424 216 A N 4.121 126.990 122.820 0.082 0.000 2.310 216 A HA 0.285 4.605 4.320 0.000 0.000 0.260 216 A C 0.246 177.887 177.584 0.094 0.000 1.112 216 A CA -0.283 51.818 52.037 0.106 0.000 0.804 216 A CB 0.221 19.289 19.000 0.112 0.000 1.081 216 A HN 0.677 nan 8.150 nan 0.000 0.499 217 I N -0.509 120.132 120.570 0.118 0.000 2.970 217 I HA 0.384 4.554 4.170 0.000 0.000 0.310 217 I C 0.574 176.737 176.117 0.077 0.000 1.010 217 I CA -0.012 61.346 61.300 0.098 0.000 1.228 217 I CB 0.843 38.921 38.000 0.130 0.000 1.433 217 I HN 0.786 nan 8.210 nan 0.000 0.573 218 E N 0.847 121.082 120.200 0.059 0.000 2.421 218 E HA 0.483 4.833 4.350 0.000 0.000 0.265 218 E C -1.661 174.963 176.600 0.039 0.000 0.990 218 E CA -0.822 55.605 56.400 0.046 0.000 0.874 218 E CB 1.950 31.674 29.700 0.039 0.000 1.646 218 E HN 0.434 nan 8.360 nan 0.000 0.451 219 D N -0.336 120.083 120.400 0.031 0.000 2.615 219 D HA 0.458 5.098 4.640 0.000 0.000 0.267 219 D C -1.387 174.927 176.300 0.023 0.000 1.236 219 D CA -0.352 53.664 54.000 0.027 0.000 0.839 219 D CB 2.435 43.251 40.800 0.027 0.000 1.380 219 D HN 0.347 nan 8.370 nan 0.000 0.433 240 S N 0.887 116.636 115.700 0.082 0.000 2.540 240 S HA 0.249 4.719 4.470 0.000 0.000 0.275 240 S C 0.160 174.843 174.600 0.139 0.000 1.123 240 S CA -0.695 57.561 58.200 0.093 0.000 0.907 240 S CB 2.488 65.738 63.200 0.084 0.000 1.081 240 S HN 0.170 nan 8.310 nan 0.000 0.476 241 L N 3.582 124.889 121.223 0.140 0.000 2.012 241 L HA -0.059 4.281 4.340 0.000 0.000 0.210 241 L C 1.780 178.841 176.870 0.319 0.000 1.073 241 L CA 1.899 56.858 54.840 0.198 0.000 0.748 241 L CB -0.581 41.542 42.059 0.107 0.000 0.891 241 L HN 0.779 nan 8.230 nan 0.000 0.431 242 I N 0.067 120.810 120.570 0.288 0.000 2.087 242 I HA -0.368 3.802 4.170 0.000 0.000 0.240 242 I C 2.214 178.620 176.117 0.483 0.000 1.054 242 I CA 1.901 63.467 61.300 0.444 0.000 1.311 242 I CB -1.626 36.480 38.000 0.177 0.000 1.024 242 I HN 0.399 nan 8.210 nan 0.000 0.402 243 D N 0.346 120.914 120.400 0.279 0.000 2.322 243 D HA -0.223 4.417 4.640 0.000 0.000 0.210 243 D C 2.186 178.616 176.300 0.216 0.000 0.983 243 D CA 1.120 55.248 54.000 0.212 0.000 0.902 243 D CB 0.036 40.919 40.800 0.138 0.000 0.905 243 D HN 0.599 nan 8.370 nan 0.000 0.483 244 Q N -1.093 118.885 119.800 0.296 0.000 2.134 244 Q HA -0.010 4.330 4.340 0.000 0.000 0.195 244 Q C 1.221 177.298 176.000 0.128 0.000 0.958 244 Q CA 0.633 56.574 55.803 0.231 0.000 0.840 244 Q CB 0.194 29.151 28.738 0.364 0.000 0.918 244 Q HN 0.261 nan 8.270 nan 0.000 0.467 245 F N -1.732 118.257 119.950 0.065 0.000 2.695 245 F HA 0.200 4.727 4.527 0.000 0.000 0.303 245 F C 0.578 176.169 175.800 -0.349 0.000 1.091 245 F CA 0.065 57.977 58.000 -0.146 0.000 1.300 245 F CB 0.583 39.445 39.000 -0.231 0.000 1.071 245 F HN -0.023 nan 8.300 nan 0.000 0.578 246 F N -1.305 118.831 119.950 0.311 0.000 2.880 246 F HA 0.361 4.888 4.527 0.000 0.000 0.346 246 F C 1.612 177.488 175.800 0.126 0.000 1.054 246 F CA -0.656 57.482 58.000 0.231 0.000 1.151 246 F CB -0.386 38.754 39.000 0.234 0.000 1.066 246 F HN -0.200 nan 8.300 nan 0.000 0.566 247 G N 1.762 110.722 108.800 0.266 0.000 2.441 247 G HA2 0.438 4.398 3.960 0.000 0.000 0.243 247 G HA3 0.438 4.398 3.960 0.000 0.000 0.243 247 G C -0.785 174.135 174.900 0.032 0.000 1.281 247 G CA 0.068 45.250 45.100 0.136 0.000 0.854 247 G HN -0.052 nan 8.290 nan 0.000 0.560 248 V N 2.199 122.098 119.914 -0.025 0.000 2.876 248 V HA 0.482 4.602 4.120 0.000 0.000 0.312 248 V C -0.379 175.521 176.094 -0.323 0.000 1.085 248 V CA -0.814 61.364 62.300 -0.203 0.000 0.945 248 V CB 2.217 33.887 31.823 -0.254 0.000 1.017 248 V HN 0.886 nan 8.190 nan 0.000 0.428 249 E N 2.623 122.525 120.200 -0.496 0.000 2.266 249 E HA 0.706 5.056 4.350 0.000 0.000 0.268 249 E C -1.794 174.413 176.600 -0.656 0.000 0.879 249 E CA -0.446 55.710 56.400 -0.407 0.000 0.762 249 E CB 2.663 32.255 29.700 -0.179 0.000 1.199 249 E HN 0.483 nan 8.360 nan 0.000 0.422 250 F N 0.542 120.484 119.950 -0.013 0.000 2.593 250 F HA 0.386 4.913 4.527 0.000 0.000 0.320 250 F C 0.085 175.874 175.800 -0.018 0.000 1.060 250 F CA -0.878 57.110 58.000 -0.020 0.000 0.940 250 F CB 1.873 40.860 39.000 -0.022 0.000 1.268 250 F HN 0.258 nan 8.300 nan 0.000 0.475 251 E N 0.900 121.201 120.200 0.169 0.000 2.145 251 E HA 0.331 4.681 4.350 0.000 0.000 0.262 251 E C -1.082 175.569 176.600 0.084 0.000 0.883 251 E CA -0.688 55.765 56.400 0.088 0.000 0.748 251 E CB 1.698 31.423 29.700 0.042 0.000 1.140 251 E HN 0.593 nan 8.360 nan 0.000 0.417 252 T N 0.109 114.700 114.554 0.062 0.000 2.756 252 T HA 0.399 4.749 4.350 0.000 0.000 0.290 252 T C 0.049 174.761 174.700 0.020 0.000 0.985 252 T CA -0.885 61.235 62.100 0.032 0.000 0.955 252 T CB 1.013 69.887 68.868 0.009 0.000 0.930 252 T HN 0.307 nan 8.240 nan 0.000 0.451 253 T N 1.806 116.372 114.554 0.019 0.000 2.779 253 T HA 0.602 4.952 4.350 0.000 0.000 0.280 253 T C -0.273 174.446 174.700 0.030 0.000 0.987 253 T CA -0.926 61.188 62.100 0.023 0.000 0.966 253 T CB 1.247 70.129 68.868 0.024 0.000 0.933 253 T HN 0.763 nan 8.240 nan 0.000 0.442 254 M N 3.675 123.301 119.600 0.044 0.000 2.055 254 M HA 0.412 4.892 4.480 0.000 0.000 0.346 254 M C -0.374 176.024 176.300 0.163 0.000 1.074 254 M CA -0.618 54.732 55.300 0.083 0.000 1.009 254 M CB 0.486 33.112 32.600 0.042 0.000 1.423 254 M HN 0.619 nan 8.290 nan 0.000 0.410 255 K N 2.974 123.454 120.400 0.133 0.000 2.174 255 K HA 0.292 4.612 4.320 0.000 0.000 0.275 255 K C -0.963 175.659 176.600 0.036 0.000 1.015 255 K CA -0.478 55.864 56.287 0.090 0.000 0.933 255 K CB 1.190 33.703 32.500 0.023 0.000 1.025 255 K HN 0.791 nan 8.250 nan 0.000 0.463 256 C N 4.769 123.973 119.300 -0.159 0.000 2.442 256 C HA 0.118 4.578 4.460 0.000 0.000 0.362 256 C C 1.619 176.351 174.990 -0.430 0.000 1.242 256 C CA -0.303 58.258 59.018 -0.761 0.000 1.741 256 C CB -1.050 26.189 27.740 -0.835 0.000 2.378 256 C HN 0.992 nan 8.230 nan 0.000 0.549 257 T N 3.552 117.884 114.554 -0.370 0.000 2.531 257 T HA -0.227 4.124 4.350 0.000 0.000 0.261 257 T C 0.529 175.129 174.700 -0.166 0.000 1.141 257 T CA 1.580 63.564 62.100 -0.193 0.000 1.176 257 T CB -0.405 68.379 68.868 -0.139 0.000 0.863 257 T HN 0.842 nan 8.240 nan 0.000 0.424 258 E N 2.043 122.131 120.200 -0.185 0.000 2.406 258 E HA 0.101 4.451 4.350 0.000 0.000 0.247 258 E C 1.098 177.627 176.600 -0.118 0.000 1.160 258 E CA -0.159 56.164 56.400 -0.127 0.000 0.950 258 E CB 0.077 29.708 29.700 -0.116 0.000 0.993 258 E HN 0.250 nan 8.360 nan 0.000 0.472 259 S N 2.775 118.425 115.700 -0.083 0.000 2.729 259 S HA -0.350 4.120 4.470 0.000 0.000 0.344 259 S C 1.058 175.621 174.600 -0.062 0.000 1.377 259 S CA 1.926 60.088 58.200 -0.062 0.000 1.091 259 S CB -0.504 62.671 63.200 -0.042 0.000 1.097 259 S HN 0.790 nan 8.310 nan 0.000 0.450 260 E N 2.808 122.969 120.200 -0.065 0.000 3.254 260 E HA -0.157 4.193 4.350 0.000 0.000 0.221 260 E C -0.072 176.501 176.600 -0.046 0.000 1.079 260 E CA 0.402 56.771 56.400 -0.051 0.000 0.921 260 E CB -0.706 28.962 29.700 -0.054 0.000 0.947 260 E HN 0.496 nan 8.360 nan 0.000 0.554 261 E N 4.128 124.312 120.200 -0.027 0.000 2.059 261 E HA -0.022 4.328 4.350 0.000 0.000 0.262 261 E C -0.452 176.148 176.600 0.001 0.000 1.230 261 E CA 0.152 56.542 56.400 -0.015 0.000 0.951 261 E CB 0.245 29.939 29.700 -0.010 0.000 1.038 261 E HN 0.542 nan 8.360 nan 0.000 0.425 262 E N 3.050 123.258 120.200 0.012 0.000 2.264 262 E HA 0.136 4.486 4.350 0.000 0.000 0.260 262 E C -0.588 176.038 176.600 0.044 0.000 0.961 262 E CA -0.938 55.485 56.400 0.038 0.000 0.834 262 E CB 1.022 30.769 29.700 0.078 0.000 1.230 262 E HN 0.542 nan 8.360 nan 0.000 0.412 263 E N 0.038 120.265 120.200 0.045 0.000 2.414 263 E HA 0.103 4.453 4.350 0.000 0.000 0.263 263 E C -0.573 176.061 176.600 0.056 0.000 1.000 263 E CA -0.348 56.076 56.400 0.039 0.000 0.914 263 E CB 0.491 30.209 29.700 0.030 0.000 0.948 263 E HN 0.030 nan 8.360 nan 0.000 0.444 264 V N 4.107 124.049 119.914 0.047 0.000 2.372 264 V HA 0.071 4.192 4.120 0.000 0.000 0.261 264 V C 0.274 176.394 176.094 0.043 0.000 1.055 264 V CA -0.707 61.628 62.300 0.058 0.000 0.930 264 V CB 0.158 32.007 31.823 0.043 0.000 1.031 264 V HN 0.787 nan 8.190 nan 0.000 0.479 265 T N 4.370 118.950 114.554 0.042 0.000 2.902 265 T HA 0.201 4.551 4.350 0.000 0.000 0.301 265 T C 0.023 174.732 174.700 0.015 0.000 1.012 265 T CA -0.430 61.680 62.100 0.017 0.000 1.151 265 T CB 0.559 69.424 68.868 -0.005 0.000 0.946 265 T HN 0.518 nan 8.240 nan 0.000 0.542 266 K N 1.465 121.872 120.400 0.012 0.000 2.139 266 K HA 0.788 5.108 4.320 0.000 0.000 0.243 266 K C 0.364 176.971 176.600 0.011 0.000 0.983 266 K CA -0.746 55.549 56.287 0.013 0.000 0.890 266 K CB 2.105 34.613 32.500 0.013 0.000 1.090 266 K HN 0.925 nan 8.250 nan 0.000 0.445 267 G N 0.633 109.443 108.800 0.017 0.000 2.489 267 G HA2 0.375 4.335 3.960 0.000 0.000 0.291 267 G HA3 0.375 4.335 3.960 0.000 0.000 0.291 267 G C -1.674 173.248 174.900 0.036 0.000 1.487 267 G CA -0.729 44.383 45.100 0.020 0.000 0.795 267 G HN 0.309 nan 8.290 nan 0.000 0.513 268 K N 0.384 120.808 120.400 0.040 0.000 2.427 268 K HA 0.603 4.923 4.320 0.000 0.000 0.252 268 K C -0.995 175.652 176.600 0.078 0.000 0.931 268 K CA -0.678 55.645 56.287 0.061 0.000 0.793 268 K CB 2.956 35.479 32.500 0.039 0.000 1.211 268 K HN 0.599 nan 8.250 nan 0.000 0.426 269 E N 1.296 121.579 120.200 0.139 0.000 2.393 269 E HA 0.390 4.740 4.350 0.000 0.000 0.273 269 E C -1.036 175.704 176.600 0.233 0.000 0.918 269 E CA -1.071 55.427 56.400 0.163 0.000 0.773 269 E CB 2.069 31.861 29.700 0.154 0.000 1.275 269 E HN 0.403 nan 8.360 nan 0.000 0.451 270 N N 1.127 119.939 118.700 0.185 0.000 2.380 270 N HA 0.474 5.214 4.740 0.000 0.000 0.290 270 N C -1.098 174.533 175.510 0.202 0.000 1.236 270 N CA -0.631 52.516 53.050 0.161 0.000 0.780 270 N CB 2.243 40.781 38.487 0.085 0.000 1.438 270 N HN 0.393 nan 8.380 nan 0.000 0.491 271 Q N 0.192 120.106 119.800 0.191 0.000 2.594 271 Q HA 0.318 4.659 4.340 0.000 0.000 0.278 271 Q C -0.126 175.960 176.000 0.143 0.000 0.961 271 Q CA -0.476 55.433 55.803 0.176 0.000 0.844 271 Q CB 1.953 30.839 28.738 0.246 0.000 1.475 271 Q HN 0.379 nan 8.270 nan 0.000 0.389 272 L N -0.145 121.148 121.223 0.118 0.000 2.590 272 L HA 0.280 4.620 4.340 0.000 0.000 0.227 272 L C 0.365 177.301 176.870 0.109 0.000 1.099 272 L CA 0.509 55.431 54.840 0.135 0.000 0.872 272 L CB 0.500 42.628 42.059 0.115 0.000 1.088 272 L HN 0.534 nan 8.230 nan 0.000 0.479 273 Q N 0.799 120.635 119.800 0.060 0.000 2.394 273 Q HA 0.516 4.856 4.340 0.000 0.000 0.273 273 Q C -1.795 174.225 176.000 0.034 0.000 1.089 273 Q CA -0.715 55.079 55.803 -0.014 0.000 0.812 273 Q CB 3.090 31.770 28.738 -0.097 0.000 1.353 273 Q HN -0.030 nan 8.270 nan 0.000 0.438 274 L N 2.294 123.522 121.223 0.008 0.000 2.333 274 L HA 0.547 4.887 4.340 0.000 0.000 0.280 274 L C -0.931 175.935 176.870 -0.007 0.000 1.004 274 L CA -0.024 54.843 54.840 0.045 0.000 0.820 274 L CB 1.923 44.017 42.059 0.058 0.000 1.247 274 L HN 0.738 nan 8.230 nan 0.000 0.416 275 S N 3.036 118.734 115.700 -0.004 0.000 2.681 275 S HA 0.688 5.158 4.470 0.000 0.000 0.299 275 S C -0.461 174.153 174.600 0.023 0.000 1.113 275 S CA -0.763 57.441 58.200 0.007 0.000 1.013 275 S CB 1.561 64.777 63.200 0.026 0.000 1.076 275 S HN 0.894 nan 8.310 nan 0.000 0.534 276 C N 3.059 122.390 119.300 0.052 0.000 2.346 276 C HA 0.687 5.147 4.460 0.000 0.000 0.326 276 C C -0.460 174.605 174.990 0.125 0.000 1.224 276 C CA -1.060 58.000 59.018 0.071 0.000 1.408 276 C CB -1.023 26.747 27.740 0.051 0.000 2.089 276 C HN 0.826 nan 8.230 nan 0.000 0.456 277 F N 6.102 126.043 119.950 -0.015 0.000 2.495 277 F HA 0.562 5.089 4.527 0.000 0.000 0.365 277 F C 0.096 175.888 175.800 -0.013 0.000 1.090 277 F CA -0.567 57.424 58.000 -0.015 0.000 1.235 277 F CB 0.530 39.518 39.000 -0.020 0.000 1.119 277 F HN 0.582 nan 8.300 nan 0.000 0.562 278 I N 6.765 126.964 120.570 -0.618 0.000 2.668 278 I HA 0.229 4.399 4.170 0.000 0.000 0.276 278 I C -0.614 175.072 176.117 -0.719 0.000 1.139 278 I CA -0.308 60.702 61.300 -0.483 0.000 1.133 278 I CB 0.189 38.019 38.000 -0.282 0.000 1.327 278 I HN 0.494 nan 8.210 nan 0.000 0.520 279 N N 5.320 123.570 118.700 -0.750 0.000 2.549 279 N HA 0.225 4.965 4.740 0.000 0.000 0.290 279 N C 0.177 175.571 175.510 -0.194 0.000 1.122 279 N CA -0.131 52.594 53.050 -0.542 0.000 0.885 279 N CB 1.817 39.873 38.487 -0.719 0.000 1.455 279 N HN 0.587 nan 8.380 nan 0.000 0.521 280 Q N 1.004 120.717 119.800 -0.145 0.000 1.825 280 Q HA -0.356 3.984 4.340 0.000 0.000 0.182 280 Q C 0.430 176.412 176.000 -0.030 0.000 2.920 280 Q CA 2.737 58.500 55.803 -0.066 0.000 0.243 280 Q CB -0.901 27.819 28.738 -0.030 0.000 0.346 280 Q HN 0.698 nan 8.270 nan 0.000 0.383 281 E N 0.782 120.984 120.200 0.003 0.000 2.401 281 E HA -0.018 4.332 4.350 0.000 0.000 0.199 281 E C -0.083 176.530 176.600 0.020 0.000 1.023 281 E CA 0.700 57.111 56.400 0.019 0.000 0.859 281 E CB 0.067 29.797 29.700 0.049 0.000 0.780 281 E HN 0.117 nan 8.360 nan 0.000 0.523 282 V N 1.937 121.855 119.914 0.007 0.000 2.406 282 V HA 0.076 4.196 4.120 0.000 0.000 0.272 282 V C 0.877 176.995 176.094 0.041 0.000 1.043 282 V CA -0.087 62.230 62.300 0.029 0.000 0.915 282 V CB 1.432 33.255 31.823 0.001 0.000 0.988 282 V HN 0.048 nan 8.190 nan 0.000 0.466 283 K N 3.005 123.464 120.400 0.099 0.000 2.362 283 K HA 0.272 4.592 4.320 0.000 0.000 0.203 283 K C 0.084 176.948 176.600 0.441 0.000 1.198 283 K CA 0.575 56.972 56.287 0.185 0.000 0.908 283 K CB 0.573 33.125 32.500 0.087 0.000 1.236 283 K HN 0.573 nan 8.250 nan 0.000 0.487 284 Y N 1.075 121.418 120.300 0.072 0.000 2.387 284 Y HA 0.040 4.590 4.550 0.000 0.000 0.330 284 Y C 1.465 177.458 175.900 0.154 0.000 1.133 284 Y CA -0.979 57.188 58.100 0.112 0.000 1.152 284 Y CB 1.532 40.066 38.460 0.122 0.000 1.215 284 Y HN -0.189 nan 8.280 nan 0.000 0.466 285 L N 2.145 123.539 121.223 0.285 0.000 2.021 285 L HA -0.281 4.059 4.340 0.000 0.000 0.215 285 L C 1.831 178.846 176.870 0.243 0.000 1.074 285 L CA 1.884 56.872 54.840 0.247 0.000 0.760 285 L CB -1.032 41.187 42.059 0.267 0.000 0.889 285 L HN 0.736 nan 8.230 nan 0.000 0.433 286 F N 0.447 120.494 119.950 0.162 0.000 2.043 286 F HA -0.300 4.227 4.527 0.000 0.000 0.297 286 F C 2.523 178.396 175.800 0.122 0.000 1.121 286 F CA 2.521 60.601 58.000 0.132 0.000 1.199 286 F CB -0.977 38.109 39.000 0.144 0.000 0.968 286 F HN 0.133 nan 8.300 nan 0.000 0.478 287 T N -0.352 114.395 114.554 0.323 0.000 2.680 287 T HA -0.277 4.073 4.350 0.000 0.000 0.268 287 T C 2.053 176.815 174.700 0.104 0.000 1.033 287 T CA 1.597 63.812 62.100 0.191 0.000 1.152 287 T CB -1.262 67.708 68.868 0.169 0.000 0.859 287 T HN 0.508 nan 8.240 nan 0.000 0.452 288 G N 0.863 109.727 108.800 0.107 0.000 2.404 288 G HA2 -0.065 3.895 3.960 0.000 0.000 0.215 288 G HA3 -0.065 3.895 3.960 0.000 0.000 0.215 288 G C 1.510 176.433 174.900 0.038 0.000 1.174 288 G CA 0.434 45.591 45.100 0.095 0.000 0.780 288 G HN 0.448 nan 8.290 nan 0.000 0.537 289 L N 0.080 121.273 121.223 -0.051 0.000 1.970 289 L HA -0.098 4.242 4.340 0.000 0.000 0.212 289 L C 2.813 179.593 176.870 -0.150 0.000 1.071 289 L CA 1.699 56.468 54.840 -0.119 0.000 0.751 289 L CB -0.523 41.397 42.059 -0.233 0.000 0.889 289 L HN 0.169 nan 8.230 nan 0.000 0.432 290 K N 0.026 120.281 120.400 -0.241 0.000 2.032 290 K HA -0.264 4.057 4.320 0.000 0.000 0.218 290 K C 2.127 178.680 176.600 -0.078 0.000 1.054 290 K CA 1.644 57.826 56.287 -0.176 0.000 0.941 290 K CB -0.289 32.135 32.500 -0.127 0.000 0.720 290 K HN 0.116 nan 8.250 nan 0.000 0.449 291 L N 1.059 122.269 121.223 -0.022 0.000 2.197 291 L HA -0.214 4.126 4.340 0.000 0.000 0.215 291 L C 2.132 178.960 176.870 -0.071 0.000 1.095 291 L CA 1.655 56.492 54.840 -0.005 0.000 0.764 291 L CB -0.757 41.369 42.059 0.112 0.000 0.897 291 L HN 0.229 nan 8.230 nan 0.000 0.436 292 R N -0.406 120.056 120.500 -0.064 0.000 2.299 292 R HA 0.095 4.435 4.340 0.000 0.000 0.197 292 R C 1.254 177.464 176.300 -0.150 0.000 0.971 292 R CA 0.418 56.453 56.100 -0.107 0.000 1.030 292 R CB -0.169 30.091 30.300 -0.067 0.000 0.932 292 R HN 0.380 nan 8.270 nan 0.000 0.477 293 L N 0.260 121.403 121.223 -0.134 0.000 3.066 293 L HA 0.299 4.639 4.340 0.000 0.000 0.265 293 L C -0.020 176.788 176.870 -0.104 0.000 1.232 293 L CA 0.029 54.781 54.840 -0.148 0.000 1.031 293 L CB 0.552 42.537 42.059 -0.122 0.000 1.379 293 L HN -0.262 nan 8.230 nan 0.000 0.563 294 Q N 1.038 120.780 119.800 -0.097 0.000 3.180 294 Q HA 0.266 4.606 4.340 0.000 0.000 0.317 294 Q C -0.653 175.298 176.000 -0.081 0.000 0.824 294 Q CA -0.001 55.760 55.803 -0.069 0.000 0.926 294 Q CB 1.173 29.883 28.738 -0.047 0.000 1.487 294 Q HN 0.379 nan 8.270 nan 0.000 0.389 295 E N 0.956 121.101 120.200 -0.092 0.000 2.392 295 E HA 0.029 4.379 4.350 0.000 0.000 0.264 295 E C -0.164 176.403 176.600 -0.056 0.000 1.024 295 E CA 0.175 56.518 56.400 -0.095 0.000 0.903 295 E CB 0.942 30.584 29.700 -0.097 0.000 0.963 295 E HN 0.161 nan 8.360 nan 0.000 0.432 296 E N 3.772 123.940 120.200 -0.054 0.000 2.373 296 E HA 0.139 4.489 4.350 0.000 0.000 0.233 296 E C -0.493 176.107 176.600 -0.000 0.000 1.035 296 E CA -0.281 56.107 56.400 -0.020 0.000 0.930 296 E CB 0.145 29.828 29.700 -0.028 0.000 1.278 296 E HN 0.419 nan 8.360 nan 0.000 0.452 297 I N 1.659 122.241 120.570 0.021 0.000 2.754 297 I HA 0.015 4.185 4.170 0.000 0.000 0.285 297 I C 0.401 176.567 176.117 0.082 0.000 1.166 297 I CA 0.501 61.817 61.300 0.027 0.000 1.417 297 I CB 1.176 39.176 38.000 0.001 0.000 1.382 297 I HN 0.280 nan 8.210 nan 0.000 0.588 298 T N 5.028 119.613 114.554 0.052 0.000 3.466 298 T HA 0.195 4.546 4.350 0.000 0.000 0.297 298 T C -0.148 174.581 174.700 0.049 0.000 1.640 298 T CA -0.812 61.338 62.100 0.084 0.000 1.631 298 T CB -0.063 68.834 68.868 0.048 0.000 0.928 298 T HN 0.574 nan 8.240 nan 0.000 0.688 299 K N 0.659 121.067 120.400 0.014 0.000 2.109 299 K HA 0.548 4.868 4.320 0.000 0.000 0.243 299 K C -0.037 176.567 176.600 0.008 0.000 1.006 299 K CA -0.988 55.260 56.287 -0.065 0.000 0.917 299 K CB 1.428 33.800 32.500 -0.214 0.000 1.081 299 K HN 0.207 nan 8.250 nan 0.000 0.468 300 Q N 0.866 120.660 119.800 -0.010 0.000 2.299 300 Q HA 0.087 4.427 4.340 0.000 0.000 0.246 300 Q C -0.822 175.215 176.000 0.063 0.000 0.935 300 Q CA -0.408 55.420 55.803 0.041 0.000 0.887 300 Q CB 1.346 30.094 28.738 0.016 0.000 1.223 300 Q HN 0.634 nan 8.270 nan 0.000 0.439 301 S N 2.959 118.740 115.700 0.136 0.000 2.537 301 S HA 0.319 4.789 4.470 0.000 0.000 0.275 301 S C -2.003 172.650 174.600 0.088 0.000 1.272 301 S CA -1.645 56.660 58.200 0.174 0.000 1.050 301 S CB 0.849 64.167 63.200 0.197 0.000 0.961 301 S HN 0.579 nan 8.310 nan 0.000 0.496 302 P HA 0.123 nan 4.420 nan 0.000 0.242 302 P C 0.545 177.870 177.300 0.042 0.000 1.197 302 P CA 0.593 63.719 63.100 0.044 0.000 0.765 302 P CB 0.280 32.004 31.700 0.040 0.000 0.936 303 T N -1.631 112.954 114.554 0.052 0.000 3.098 303 T HA 0.128 4.478 4.350 0.000 0.000 0.246 303 T C 1.112 175.828 174.700 0.028 0.000 0.983 303 T CA 0.272 62.393 62.100 0.035 0.000 1.094 303 T CB -0.284 68.604 68.868 0.033 0.000 1.035 303 T HN -0.093 nan 8.240 nan 0.000 0.456 304 L N 1.746 122.990 121.223 0.034 0.000 2.554 304 L HA 0.270 4.610 4.340 0.000 0.000 0.226 304 L C 0.628 177.513 176.870 0.025 0.000 1.137 304 L CA 0.648 55.503 54.840 0.024 0.000 0.863 304 L CB -0.680 41.392 42.059 0.022 0.000 0.985 304 L HN 0.178 nan 8.230 nan 0.000 0.451 305 Q N 0.707 120.524 119.800 0.030 0.000 2.453 305 Q HA -0.232 4.108 4.340 0.000 0.000 0.294 305 Q C -0.411 175.603 176.000 0.023 0.000 1.295 305 Q CA 0.963 56.780 55.803 0.023 0.000 0.853 305 Q CB -1.736 27.011 28.738 0.015 0.000 1.193 305 Q HN 0.790 nan 8.270 nan 0.000 0.461 306 R N -2.137 118.383 120.500 0.033 0.000 2.907 306 R HA 0.362 4.702 4.340 0.000 0.000 0.246 306 R C -0.872 175.457 176.300 0.048 0.000 1.082 306 R CA -0.668 55.450 56.100 0.031 0.000 1.003 306 R CB -0.013 30.300 30.300 0.021 0.000 1.261 306 R HN -0.099 nan 8.270 nan 0.000 0.474 307 N N 0.961 119.689 118.700 0.046 0.000 2.225 307 N HA 0.262 5.002 4.740 0.000 0.000 0.257 307 N C -0.582 174.974 175.510 0.078 0.000 1.252 307 N CA 1.364 54.454 53.050 0.066 0.000 0.833 307 N CB 0.706 39.219 38.487 0.044 0.000 1.068 307 N HN 0.775 nan 8.380 nan 0.000 0.468 308 A N 2.186 125.088 122.820 0.137 0.000 2.556 308 A HA 0.525 4.845 4.320 0.000 0.000 0.294 308 A C -0.539 177.123 177.584 0.129 0.000 1.091 308 A CA -0.718 51.368 52.037 0.083 0.000 0.704 308 A CB 1.254 20.265 19.000 0.019 0.000 1.300 308 A HN 0.562 nan 8.150 nan 0.000 0.406 309 L N 1.693 122.919 121.223 0.004 0.000 2.319 309 L HA 0.380 4.720 4.340 0.000 0.000 0.280 309 L C -1.070 175.737 176.870 -0.106 0.000 1.099 309 L CA 0.015 54.867 54.840 0.021 0.000 0.828 309 L CB 0.341 42.390 42.059 -0.016 0.000 1.150 309 L HN 0.775 nan 8.230 nan 0.000 0.442 310 Y N 3.912 124.201 120.300 -0.019 0.000 2.650 310 Y HA 0.587 5.137 4.550 0.000 0.000 0.331 310 Y C 0.041 175.926 175.900 -0.025 0.000 1.082 310 Y CA -0.706 57.382 58.100 -0.020 0.000 1.171 310 Y CB 1.757 40.205 38.460 -0.020 0.000 1.326 310 Y HN 0.282 nan 8.280 nan 0.000 0.513 311 I N 1.487 122.139 120.570 0.138 0.000 2.512 311 I HA 0.259 4.429 4.170 0.000 0.000 0.287 311 I C -0.967 175.183 176.117 0.055 0.000 1.069 311 I CA -0.840 60.494 61.300 0.058 0.000 1.056 311 I CB 1.885 39.894 38.000 0.015 0.000 1.229 311 I HN 0.398 nan 8.210 nan 0.000 0.429 312 K N 6.044 126.457 120.400 0.021 0.000 2.300 312 K HA 0.369 4.689 4.320 0.000 0.000 0.264 312 K C -0.110 176.477 176.600 -0.023 0.000 1.083 312 K CA -0.330 55.958 56.287 0.000 0.000 0.958 312 K CB 0.760 33.246 32.500 -0.022 0.000 1.318 312 K HN 0.684 nan 8.250 nan 0.000 0.448 313 S N 1.765 117.459 115.700 -0.009 0.000 2.584 313 S HA 0.323 4.793 4.470 0.000 0.000 0.273 313 S C -0.340 174.250 174.600 -0.016 0.000 1.311 313 S CA -0.680 57.511 58.200 -0.015 0.000 1.034 313 S CB 1.470 64.671 63.200 0.000 0.000 0.939 313 S HN 0.390 nan 8.310 nan 0.000 0.513 314 S N 1.999 117.686 115.700 -0.022 0.000 2.746 314 S HA 0.388 4.858 4.470 0.000 0.000 0.273 314 S C -0.672 173.990 174.600 0.104 0.000 1.172 314 S CA -0.957 57.247 58.200 0.007 0.000 1.116 314 S CB 0.733 63.838 63.200 -0.157 0.000 1.057 314 S HN 0.692 nan 8.310 nan 0.000 0.483 315 K N 1.831 122.310 120.400 0.131 0.000 2.095 315 K HA 0.531 4.851 4.320 0.000 0.000 0.252 315 K C -0.453 176.238 176.600 0.152 0.000 0.977 315 K CA -0.727 55.626 56.287 0.110 0.000 0.900 315 K CB 1.253 33.773 32.500 0.033 0.000 1.060 315 K HN 0.509 nan 8.250 nan 0.000 0.449 316 I N 2.143 122.738 120.570 0.042 0.000 2.308 316 I HA -0.043 4.127 4.170 0.000 0.000 0.293 316 I C 1.553 177.575 176.117 -0.159 0.000 1.078 316 I CA 0.036 61.259 61.300 -0.129 0.000 1.292 316 I CB 1.203 39.093 38.000 -0.183 0.000 1.423 316 I HN 0.736 nan 8.210 nan 0.000 0.493 317 S N 5.853 121.450 115.700 -0.171 0.000 2.359 317 S HA -0.101 4.369 4.470 0.000 0.000 0.224 317 S C 1.072 175.584 174.600 -0.146 0.000 1.035 317 S CA 1.349 59.474 58.200 -0.126 0.000 1.018 317 S CB 0.171 63.312 63.200 -0.099 0.000 0.876 317 S HN 0.626 nan 8.310 nan 0.000 0.448 318 R N 0.390 120.769 120.500 -0.202 0.000 2.548 318 R HA 0.417 4.757 4.340 0.000 0.000 0.280 318 R C -1.952 174.234 176.300 -0.190 0.000 1.061 318 R CA -0.466 55.531 56.100 -0.172 0.000 0.915 318 R CB 1.036 31.252 30.300 -0.140 0.000 1.210 318 R HN 0.330 nan 8.270 nan 0.000 0.442 319 L N 5.876 127.012 121.223 -0.144 0.000 2.322 319 L HA 0.588 4.928 4.340 0.000 0.000 0.279 319 L C -1.925 174.904 176.870 -0.067 0.000 1.036 319 L CA -1.875 52.917 54.840 -0.079 0.000 0.807 319 L CB 2.223 44.272 42.059 -0.017 0.000 1.226 319 L HN 0.404 nan 8.230 nan 0.000 0.433 320 P HA 0.185 nan 4.420 nan 0.000 0.285 320 P C -0.136 177.174 177.300 0.016 0.000 1.269 320 P CA -0.500 62.587 63.100 -0.022 0.000 0.844 320 P CB 1.897 33.623 31.700 0.043 0.000 1.094 321 A N 2.103 124.807 122.820 -0.194 0.000 1.933 321 A HA -0.112 4.208 4.320 0.000 0.000 0.218 321 A C 0.387 177.734 177.584 -0.396 0.000 1.175 321 A CA 1.398 53.176 52.037 -0.431 0.000 0.628 321 A CB -1.177 17.485 19.000 -0.564 0.000 0.814 321 A HN 0.621 nan 8.150 nan 0.000 0.444 322 Y N -1.361 118.959 120.300 0.033 0.000 2.376 322 Y HA 0.536 5.086 4.550 0.000 0.000 0.326 322 Y C -0.553 175.388 175.900 0.068 0.000 0.970 322 Y CA -0.936 57.198 58.100 0.056 0.000 1.248 322 Y CB 1.341 39.744 38.460 -0.094 0.000 1.117 322 Y HN 0.109 nan 8.280 nan 0.000 0.476 323 L N 4.255 125.494 121.223 0.026 0.000 2.257 323 L HA 0.502 4.842 4.340 0.000 0.000 0.290 323 L C -0.137 176.751 176.870 0.029 0.000 1.044 323 L CA -0.025 54.751 54.840 -0.107 0.000 0.810 323 L CB 0.871 42.547 42.059 -0.638 0.000 1.193 323 L HN 0.543 nan 8.230 nan 0.000 0.425 324 T N 6.330 120.920 114.554 0.060 0.000 2.743 324 T HA 0.534 4.884 4.350 0.000 0.000 0.293 324 T C 0.108 174.721 174.700 -0.145 0.000 0.945 324 T CA -0.113 61.934 62.100 -0.088 0.000 1.030 324 T CB 0.315 69.067 68.868 -0.193 0.000 0.912 324 T HN 0.365 nan 8.240 nan 0.000 0.483 325 I N 2.965 123.439 120.570 -0.161 0.000 2.406 325 I HA 0.321 4.491 4.170 0.000 0.000 0.290 325 I C 0.178 176.191 176.117 -0.173 0.000 0.999 325 I CA -0.818 60.415 61.300 -0.112 0.000 1.124 325 I CB 2.036 40.034 38.000 -0.004 0.000 1.289 325 I HN 0.484 nan 8.210 nan 0.000 0.441 326 Q N 7.034 126.754 119.800 -0.132 0.000 2.340 326 Q HA 0.335 4.675 4.340 0.000 0.000 0.259 326 Q C -1.004 175.013 176.000 0.028 0.000 0.964 326 Q CA -0.913 54.827 55.803 -0.105 0.000 0.900 326 Q CB 1.202 29.879 28.738 -0.101 0.000 1.228 326 Q HN 0.494 nan 8.270 nan 0.000 0.449 327 M N 4.162 123.814 119.600 0.087 0.000 2.266 327 M HA 0.107 4.587 4.480 0.000 0.000 0.340 327 M C -0.503 175.889 176.300 0.153 0.000 1.486 327 M CA -0.157 55.202 55.300 0.100 0.000 1.209 327 M CB 0.461 33.111 32.600 0.085 0.000 1.714 327 M HN 0.313 nan 8.290 nan 0.000 0.459 328 V N 6.831 126.799 119.914 0.088 0.000 2.302 328 V HA 0.066 4.186 4.120 0.000 0.000 0.244 328 V C 1.340 177.382 176.094 -0.086 0.000 1.160 328 V CA 0.351 62.705 62.300 0.091 0.000 1.127 328 V CB -1.054 30.847 31.823 0.130 0.000 1.253 328 V HN 0.726 nan 8.190 nan 0.000 0.496 329 R N 2.253 122.603 120.500 -0.249 0.000 2.437 329 R HA 0.307 4.647 4.340 0.000 0.000 0.257 329 R C -0.557 175.404 176.300 -0.566 0.000 0.927 329 R CA 0.009 55.816 56.100 -0.488 0.000 1.078 329 R CB 0.547 30.479 30.300 -0.612 0.000 1.161 329 R HN 0.473 nan 8.270 nan 0.000 0.529 330 F N 1.573 121.479 119.950 -0.073 0.000 2.469 330 F HA 0.419 4.946 4.527 0.000 0.000 0.332 330 F C -0.171 175.783 175.800 0.257 0.000 1.103 330 F CA -1.556 56.474 58.000 0.050 0.000 0.979 330 F CB 1.257 40.222 39.000 -0.059 0.000 1.137 330 F HN -0.122 nan 8.300 nan 0.000 0.463 331 F N 1.597 121.653 119.950 0.178 0.000 2.585 331 F HA 0.498 5.025 4.527 0.000 0.000 0.319 331 F C -1.591 174.304 175.800 0.157 0.000 1.165 331 F CA -1.462 56.632 58.000 0.158 0.000 0.949 331 F CB 0.698 39.764 39.000 0.109 0.000 1.218 331 F HN 0.370 nan 8.300 nan 0.000 0.453 332 Y N 5.165 125.474 120.300 0.015 0.000 2.544 332 Y HA 0.244 4.794 4.550 0.000 0.000 0.330 332 Y C -0.121 175.645 175.900 -0.224 0.000 1.136 332 Y CA -0.187 57.849 58.100 -0.107 0.000 1.417 332 Y CB 0.748 39.193 38.460 -0.024 0.000 1.229 332 Y HN 0.673 nan 8.280 nan 0.000 0.532 333 K N 4.036 124.346 120.400 -0.149 0.000 2.507 333 K HA 0.419 4.739 4.320 0.000 0.000 0.252 333 K C -0.667 175.917 176.600 -0.028 0.000 0.943 333 K CA -0.676 55.523 56.287 -0.146 0.000 0.808 333 K CB 1.894 34.145 32.500 -0.415 0.000 1.142 333 K HN 0.630 nan 8.250 nan 0.000 0.426 334 E N 1.657 121.888 120.200 0.051 0.000 2.434 334 E HA 0.046 4.396 4.350 0.000 0.000 0.207 334 E C 0.486 177.098 176.600 0.019 0.000 0.929 334 E CA 0.046 56.479 56.400 0.055 0.000 1.001 334 E CB 0.474 30.236 29.700 0.103 0.000 1.016 334 E HN 0.525 nan 8.360 nan 0.000 0.502 335 K N 0.789 121.196 120.400 0.012 0.000 2.555 335 K HA -0.041 4.279 4.320 0.000 0.000 0.193 335 K C 0.336 176.938 176.600 0.002 0.000 1.032 335 K CA 0.690 56.983 56.287 0.010 0.000 1.004 335 K CB 0.235 32.744 32.500 0.016 0.000 0.804 335 K HN 0.112 nan 8.250 nan 0.000 0.496 336 E N -1.827 118.366 120.200 -0.012 0.000 4.106 336 E HA 0.212 4.562 4.350 0.000 0.000 0.167 336 E C 0.529 177.111 176.600 -0.029 0.000 1.009 336 E CA -0.625 55.763 56.400 -0.019 0.000 1.003 336 E CB 0.288 29.970 29.700 -0.029 0.000 1.840 336 E HN -0.154 nan 8.360 nan 0.000 0.386 337 S N -0.425 115.247 115.700 -0.046 0.000 2.227 337 S HA -0.052 4.418 4.470 0.000 0.000 0.173 337 S C 1.282 175.840 174.600 -0.071 0.000 1.372 337 S CA 1.212 59.381 58.200 -0.052 0.000 2.325 337 S CB -0.194 62.971 63.200 -0.059 0.000 0.475 337 S HN 0.306 nan 8.310 nan 0.000 0.351 338 V N -0.316 119.525 119.914 -0.122 0.000 3.163 338 V HA 0.286 4.406 4.120 0.000 0.000 0.217 338 V C -0.522 175.352 176.094 -0.367 0.000 1.540 338 V CA -0.171 62.020 62.300 -0.182 0.000 1.205 338 V CB -0.011 31.728 31.823 -0.140 0.000 1.110 338 V HN 0.325 nan 8.190 nan 0.000 0.482 339 N N -0.212 118.311 118.700 -0.295 0.000 2.455 339 N HA 0.877 5.617 4.740 0.000 0.000 0.278 339 N C -0.592 174.815 175.510 -0.171 0.000 1.291 339 N CA 0.598 53.457 53.050 -0.317 0.000 0.780 339 N CB 2.880 41.201 38.487 -0.276 0.000 1.520 339 N HN 0.472 nan 8.380 nan 0.000 0.486 340 A N 0.066 122.842 122.820 -0.074 0.000 2.410 340 A HA 0.637 4.957 4.320 0.000 0.000 0.300 340 A C -1.743 176.072 177.584 0.386 0.000 1.077 340 A CA -0.647 51.470 52.037 0.133 0.000 0.610 340 A CB 1.283 20.360 19.000 0.129 0.000 1.371 340 A HN 0.658 nan 8.150 nan 0.000 0.510 341 K N 0.027 120.657 120.400 0.385 0.000 2.568 341 K HA 0.653 4.973 4.320 0.000 0.000 0.273 341 K C -1.704 174.866 176.600 -0.050 0.000 0.951 341 K CA -0.683 55.706 56.287 0.169 0.000 0.854 341 K CB 2.017 34.544 32.500 0.045 0.000 1.424 341 K HN 0.766 nan 8.250 nan 0.000 0.427 342 V N 3.535 123.280 119.914 -0.282 0.000 2.567 342 V HA 0.300 4.420 4.120 0.000 0.000 0.289 342 V C 0.097 176.050 176.094 -0.235 0.000 1.049 342 V CA -0.563 61.550 62.300 -0.312 0.000 0.969 342 V CB 1.151 32.727 31.823 -0.411 0.000 0.995 342 V HN 0.706 nan 8.190 nan 0.000 0.471 343 L N 2.736 123.862 121.223 -0.162 0.000 3.298 343 L HA 0.355 4.695 4.340 0.000 0.000 0.296 343 L C 0.524 177.348 176.870 -0.076 0.000 1.237 343 L CA 0.115 54.890 54.840 -0.108 0.000 1.038 343 L CB 0.173 42.195 42.059 -0.062 0.000 1.423 343 L HN 0.356 nan 8.230 nan 0.000 0.605 344 K N 1.934 122.281 120.400 -0.089 0.000 2.349 344 K HA 0.059 4.379 4.320 0.000 0.000 0.288 344 K C -0.115 176.465 176.600 -0.033 0.000 1.058 344 K CA -0.104 56.150 56.287 -0.054 0.000 0.953 344 K CB 0.463 32.929 32.500 -0.058 0.000 0.997 344 K HN 0.078 nan 8.250 nan 0.000 0.477 345 D N 3.024 123.416 120.400 -0.013 0.000 2.662 345 D HA -0.106 4.534 4.640 0.000 0.000 0.233 345 D C -0.918 175.393 176.300 0.018 0.000 1.129 345 D CA 0.481 54.480 54.000 -0.002 0.000 0.851 345 D CB 0.476 41.268 40.800 -0.012 0.000 1.152 345 D HN -0.004 nan 8.370 nan 0.000 0.507 346 V N 6.068 126.005 119.914 0.039 0.000 2.350 346 V HA 0.150 4.270 4.120 0.000 0.000 0.285 346 V C 0.560 176.692 176.094 0.063 0.000 1.014 346 V CA -0.997 61.353 62.300 0.084 0.000 0.831 346 V CB 1.644 33.529 31.823 0.102 0.000 1.000 346 V HN 0.417 nan 8.190 nan 0.000 0.433 347 K N 4.744 125.113 120.400 -0.052 0.000 2.382 347 K HA 0.411 4.731 4.320 0.000 0.000 0.275 347 K C -0.636 175.913 176.600 -0.085 0.000 1.009 347 K CA 0.171 56.299 56.287 -0.266 0.000 0.970 347 K CB 0.796 32.964 32.500 -0.555 0.000 0.934 347 K HN 0.627 nan 8.250 nan 0.000 0.479 348 F N 0.573 120.474 119.950 -0.081 0.000 2.581 348 F HA 0.482 5.009 4.527 0.000 0.000 0.311 348 F C -2.655 173.178 175.800 0.056 0.000 1.113 348 F CA -2.804 55.214 58.000 0.030 0.000 0.935 348 F CB 0.855 39.916 39.000 0.102 0.000 1.232 348 F HN 0.322 nan 8.300 nan 0.000 0.445 349 P HA 0.258 nan 4.420 nan 0.000 0.275 349 P C -0.300 177.277 177.300 0.462 0.000 1.266 349 P CA -0.369 62.898 63.100 0.278 0.000 0.793 349 P CB 1.791 33.613 31.700 0.203 0.000 1.074 350 L N -1.591 119.843 121.223 0.352 0.000 2.672 350 L HA 0.326 4.666 4.340 0.000 0.000 0.236 350 L C 1.126 178.236 176.870 0.401 0.000 1.092 350 L CA 0.635 55.724 54.840 0.415 0.000 0.887 350 L CB -0.526 41.722 42.059 0.315 0.000 1.168 350 L HN 0.320 nan 8.230 nan 0.000 0.502 351 M N 0.983 120.755 119.600 0.286 0.000 1.999 351 M HA 0.494 4.974 4.480 0.000 0.000 0.299 351 M C -1.222 175.185 176.300 0.180 0.000 0.900 351 M CA -0.955 54.468 55.300 0.206 0.000 0.904 351 M CB 0.946 33.604 32.600 0.097 0.000 1.477 351 M HN -0.050 nan 8.290 nan 0.000 0.403 352 L N 3.365 124.670 121.223 0.137 0.000 2.421 352 L HA 0.699 5.039 4.340 0.000 0.000 0.263 352 L C -0.891 176.107 176.870 0.212 0.000 1.122 352 L CA 0.512 55.362 54.840 0.016 0.000 0.804 352 L CB 1.059 42.820 42.059 -0.496 0.000 1.150 352 L HN 0.760 nan 8.230 nan 0.000 0.457 353 D N 3.500 124.028 120.400 0.213 0.000 2.402 353 D HA 0.242 4.882 4.640 0.000 0.000 0.252 353 D C -0.198 176.226 176.300 0.207 0.000 1.294 353 D CA -0.287 53.849 54.000 0.227 0.000 0.948 353 D CB 0.902 41.862 40.800 0.267 0.000 1.202 353 D HN 0.436 nan 8.370 nan 0.000 0.561 354 M N 3.343 123.040 119.600 0.162 0.000 2.530 354 M HA 0.046 4.526 4.480 0.000 0.000 0.231 354 M C 0.884 177.262 176.300 0.130 0.000 1.180 354 M CA -0.187 55.227 55.300 0.190 0.000 0.985 354 M CB -0.854 31.859 32.600 0.189 0.000 1.623 354 M HN 0.512 nan 8.290 nan 0.000 0.475 355 Y N 2.606 122.896 120.300 -0.015 0.000 2.049 355 Y HA -0.181 4.369 4.550 0.000 0.000 0.277 355 Y C 1.711 177.642 175.900 0.051 0.000 1.143 355 Y CA 1.762 59.836 58.100 -0.043 0.000 1.115 355 Y CB 0.236 38.632 38.460 -0.106 0.000 0.975 355 Y HN 0.171 nan 8.280 nan 0.000 0.487 356 E N 0.811 121.145 120.200 0.225 0.000 2.401 356 E HA -0.066 4.284 4.350 0.000 0.000 0.203 356 E C 0.378 177.099 176.600 0.202 0.000 1.229 356 E CA 0.772 57.294 56.400 0.204 0.000 1.000 356 E CB -0.552 29.319 29.700 0.285 0.000 1.052 356 E HN 0.586 nan 8.360 nan 0.000 0.497 357 L N -1.540 119.723 121.223 0.066 0.000 3.520 357 L HA 0.162 4.502 4.340 0.000 0.000 0.323 357 L C 0.163 177.015 176.870 -0.030 0.000 1.246 357 L CA -0.105 54.752 54.840 0.029 0.000 1.085 357 L CB 0.738 42.806 42.059 0.016 0.000 1.477 357 L HN 0.057 nan 8.230 nan 0.000 0.624 358 C N 0.035 119.264 119.300 -0.118 0.000 2.423 358 C HA 0.580 5.040 4.460 0.000 0.000 0.378 358 C C 1.158 176.067 174.990 -0.134 0.000 1.244 358 C CA -0.572 58.364 59.018 -0.137 0.000 1.978 358 C CB 1.578 29.201 27.740 -0.196 0.000 2.252 358 C HN 0.435 nan 8.230 nan 0.000 0.526 359 T N -0.324 114.167 114.554 -0.105 0.000 2.918 359 T HA 0.182 4.533 4.350 0.000 0.000 0.302 359 T C -2.083 172.555 174.700 -0.102 0.000 1.045 359 T CA -0.704 61.350 62.100 -0.077 0.000 1.114 359 T CB 0.483 69.320 68.868 -0.052 0.000 0.965 359 T HN 0.448 nan 8.240 nan 0.000 0.540 360 P HA -0.115 nan 4.420 nan 0.000 0.215 360 P C 1.670 178.941 177.300 -0.048 0.000 1.153 360 P CA 0.882 63.944 63.100 -0.064 0.000 0.853 360 P CB 0.061 31.743 31.700 -0.030 0.000 0.788 361 E N -0.492 119.687 120.200 -0.036 0.000 2.147 361 E HA -0.210 4.140 4.350 0.000 0.000 0.199 361 E C 2.022 178.603 176.600 -0.033 0.000 1.005 361 E CA 1.054 57.438 56.400 -0.026 0.000 0.810 361 E CB -1.071 28.615 29.700 -0.023 0.000 0.736 361 E HN 0.332 nan 8.360 nan 0.000 0.460 362 L N 0.352 121.539 121.223 -0.059 0.000 2.071 362 L HA -0.149 4.191 4.340 0.000 0.000 0.201 362 L C 2.518 179.352 176.870 -0.060 0.000 1.076 362 L CA 0.857 55.655 54.840 -0.070 0.000 0.755 362 L CB -0.161 41.836 42.059 -0.104 0.000 0.915 362 L HN 0.042 nan 8.230 nan 0.000 0.445 363 Q N 0.030 119.762 119.800 -0.113 0.000 2.118 363 Q HA -0.329 4.011 4.340 0.000 0.000 0.211 363 Q C 1.915 177.967 176.000 0.086 0.000 0.998 363 Q CA 2.452 58.206 55.803 -0.081 0.000 0.872 363 Q CB -0.359 28.209 28.738 -0.283 0.000 0.925 363 Q HN 0.589 nan 8.270 nan 0.000 0.414 364 E N 0.888 121.117 120.200 0.049 0.000 2.033 364 E HA -0.227 4.123 4.350 0.000 0.000 0.199 364 E C 1.991 178.639 176.600 0.081 0.000 1.011 364 E CA 1.304 57.745 56.400 0.068 0.000 0.815 364 E CB -0.119 29.604 29.700 0.039 0.000 0.755 364 E HN 0.297 nan 8.360 nan 0.000 0.451 365 K N 0.167 120.603 120.400 0.059 0.000 2.152 365 K HA -0.123 4.197 4.320 0.000 0.000 0.206 365 K C 1.969 178.645 176.600 0.126 0.000 1.048 365 K CA 1.056 57.391 56.287 0.080 0.000 0.933 365 K CB -0.131 32.388 32.500 0.033 0.000 0.721 365 K HN 0.157 nan 8.250 nan 0.000 0.447 366 M N 0.847 120.503 119.600 0.094 0.000 2.563 366 M HA -0.020 4.460 4.480 0.000 0.000 0.231 366 M C 0.892 177.300 176.300 0.180 0.000 1.136 366 M CA 0.241 55.602 55.300 0.102 0.000 1.026 366 M CB 0.485 33.105 32.600 0.033 0.000 1.597 366 M HN -0.116 nan 8.290 nan 0.000 0.495 367 V N -0.842 119.180 119.914 0.180 0.000 2.426 367 V HA -0.141 3.979 4.120 0.000 0.000 0.242 367 V C 2.247 178.417 176.094 0.127 0.000 1.036 367 V CA 1.589 63.966 62.300 0.129 0.000 1.044 367 V CB -0.571 31.306 31.823 0.089 0.000 0.688 367 V HN 0.642 nan 8.190 nan 0.000 0.462 368 S N 1.343 117.127 115.700 0.140 0.000 2.389 368 S HA -0.288 4.182 4.470 0.000 0.000 0.229 368 S C 1.796 176.439 174.600 0.071 0.000 1.048 368 S CA 2.078 60.307 58.200 0.048 0.000 1.117 368 S CB -0.999 62.197 63.200 -0.007 0.000 1.020 368 S HN 0.413 nan 8.310 nan 0.000 0.430 369 F N 1.922 121.955 119.950 0.139 0.000 1.983 369 F HA 0.138 4.665 4.527 0.000 0.000 0.295 369 F C 2.693 178.726 175.800 0.389 0.000 1.197 369 F CA 0.975 59.194 58.000 0.365 0.000 1.165 369 F CB -1.298 37.838 39.000 0.226 0.000 0.970 369 F HN 0.104 nan 8.300 nan 0.000 0.488 370 R N 0.447 121.257 120.500 0.515 0.000 2.703 370 R HA -0.355 3.985 4.340 0.000 0.000 0.181 370 R C 2.255 178.722 176.300 0.278 0.000 0.822 370 R CA 2.932 59.233 56.100 0.335 0.000 0.568 370 R CB -1.232 29.142 30.300 0.123 0.000 0.718 370 R HN 0.294 nan 8.270 nan 0.000 0.362 371 S N 0.444 116.208 115.700 0.106 0.000 2.381 371 S HA -0.172 4.298 4.470 0.000 0.000 0.230 371 S C 1.451 176.016 174.600 -0.059 0.000 1.052 371 S CA 1.761 59.971 58.200 0.017 0.000 1.068 371 S CB -0.273 62.898 63.200 -0.050 0.000 0.918 371 S HN 0.331 nan 8.310 nan 0.000 0.448 372 K N 0.380 120.660 120.400 -0.200 0.000 2.687 372 K HA 0.039 4.360 4.320 0.000 0.000 0.197 372 K C -0.315 175.798 176.600 -0.812 0.000 1.018 372 K CA 0.542 56.523 56.287 -0.509 0.000 1.035 372 K CB -0.389 31.696 32.500 -0.691 0.000 0.834 372 K HN 0.448 nan 8.250 nan 0.000 0.496 373 F N -1.003 118.971 119.950 0.040 0.000 2.901 373 F HA 0.200 4.727 4.527 0.000 0.000 0.329 373 F C 1.520 177.329 175.800 0.015 0.000 1.185 373 F CA -0.593 57.429 58.000 0.036 0.000 1.114 373 F CB 0.364 39.402 39.000 0.064 0.000 1.199 373 F HN -0.134 nan 8.300 nan 0.000 0.513 374 K N 0.372 120.837 120.400 0.108 0.000 2.168 374 K HA 0.016 4.336 4.320 0.000 0.000 0.201 374 K C 1.074 177.687 176.600 0.022 0.000 1.049 374 K CA 0.833 57.149 56.287 0.049 0.000 0.974 374 K CB 0.082 32.603 32.500 0.035 0.000 0.792 374 K HN -0.041 nan 8.250 nan 0.000 0.463 375 D N 1.625 122.030 120.400 0.009 0.000 2.368 375 D HA -0.057 4.583 4.640 0.000 0.000 0.250 375 D C 0.083 176.393 176.300 0.015 0.000 1.142 375 D CA 0.486 54.486 54.000 0.001 0.000 0.925 375 D CB 0.062 40.852 40.800 -0.017 0.000 0.896 375 D HN 0.288 nan 8.370 nan 0.000 0.525 376 L N 0.868 122.114 121.223 0.038 0.000 2.821 376 L HA 0.086 4.426 4.340 0.000 0.000 0.239 376 L C 1.228 178.115 176.870 0.028 0.000 1.391 376 L CA 0.205 55.075 54.840 0.050 0.000 1.231 376 L CB -0.078 42.035 42.059 0.090 0.000 1.598 376 L HN -0.065 nan 8.230 nan 0.000 0.428 377 E N -1.562 118.647 120.200 0.016 0.000 2.940 377 E HA 0.095 4.445 4.350 0.000 0.000 0.203 377 E C 0.001 176.606 176.600 0.008 0.000 0.995 377 E CA -0.429 55.976 56.400 0.009 0.000 1.396 377 E CB 0.656 30.357 29.700 0.001 0.000 1.310 377 E HN 0.400 nan 8.360 nan 0.000 0.613 402 P HA -0.150 nan 4.420 nan 0.000 0.109 402 P C -0.835 176.566 177.300 0.169 0.000 0.656 402 P CA 0.851 63.974 63.100 0.039 0.000 1.148 402 P CB -0.720 30.975 31.700 -0.009 0.000 1.562 403 F N 1.879 121.820 119.950 -0.015 0.000 2.942 403 F HA 0.338 4.865 4.527 0.000 0.000 0.324 403 F C 0.502 176.324 175.800 0.037 0.000 1.265 403 F CA -0.375 57.636 58.000 0.018 0.000 1.255 403 F CB 0.421 39.423 39.000 0.004 0.000 1.048 403 F HN -0.037 nan 8.300 nan 0.000 0.512 404 S N 1.105 116.809 115.700 0.007 0.000 2.293 404 S HA 0.204 4.674 4.470 0.000 0.000 0.154 404 S C 0.791 175.419 174.600 0.046 0.000 1.602 404 S CA -0.522 57.685 58.200 0.011 0.000 1.260 404 S CB -0.391 62.853 63.200 0.073 0.000 1.270 404 S HN 0.311 nan 8.310 nan 0.000 0.416 405 F N 3.155 122.979 119.950 -0.210 0.000 2.155 405 F HA -0.025 4.502 4.527 0.000 0.000 0.305 405 F C 1.576 177.227 175.800 -0.249 0.000 1.291 405 F CA 2.168 60.036 58.000 -0.220 0.000 1.241 405 F CB -0.609 38.256 39.000 -0.225 0.000 0.919 405 F HN 0.533 nan 8.300 nan 0.000 0.566 406 A N -0.562 122.227 122.820 -0.050 0.000 2.247 406 A HA 0.397 4.717 4.320 0.000 0.000 0.313 406 A C -0.608 176.821 177.584 -0.259 0.000 1.109 406 A CA -0.570 51.312 52.037 -0.259 0.000 0.890 406 A CB -0.128 18.735 19.000 -0.229 0.000 1.239 406 A HN 0.368 nan 8.150 nan 0.000 0.506 407 D N 0.362 120.560 120.400 -0.336 0.000 2.382 407 D HA 0.195 4.835 4.640 0.000 0.000 0.240 407 D C -0.055 176.185 176.300 -0.100 0.000 1.146 407 D CA 0.236 54.073 54.000 -0.273 0.000 0.897 407 D CB 0.530 41.187 40.800 -0.237 0.000 1.197 407 D HN 0.406 nan 8.370 nan 0.000 0.432 408 D N 1.340 121.742 120.400 0.003 0.000 2.336 408 D HA 0.043 4.683 4.640 0.000 0.000 0.228 408 D C 1.305 177.607 176.300 0.003 0.000 1.120 408 D CA 0.158 54.169 54.000 0.018 0.000 0.839 408 D CB 0.282 41.121 40.800 0.066 0.000 0.932 408 D HN 0.378 nan 8.370 nan 0.000 0.509 409 I N -0.314 120.244 120.570 -0.020 0.000 3.427 409 I HA 0.137 4.307 4.170 0.000 0.000 0.288 409 I C 1.752 177.852 176.117 -0.029 0.000 1.249 409 I CA 0.505 61.795 61.300 -0.017 0.000 1.421 409 I CB 0.520 38.509 38.000 -0.019 0.000 1.086 409 I HN 0.069 nan 8.210 nan 0.000 0.448 410 G N -0.712 108.055 108.800 -0.054 0.000 3.988 410 G HA2 0.058 4.018 3.960 0.000 0.000 0.195 410 G HA3 0.058 4.018 3.960 0.000 0.000 0.195 410 G C 0.268 175.109 174.900 -0.097 0.000 1.060 410 G CA 0.330 45.396 45.100 -0.056 0.000 0.847 410 G HN 0.061 nan 8.290 nan 0.000 0.515 411 S N 0.544 116.157 115.700 -0.144 0.000 4.138 411 S HA -0.154 4.316 4.470 0.000 0.000 0.407 411 S C 0.696 175.036 174.600 -0.433 0.000 0.919 411 S CA 0.624 58.664 58.200 -0.267 0.000 1.144 411 S CB -1.947 61.105 63.200 -0.246 0.000 0.811 411 S HN 0.688 nan 8.310 nan 0.000 0.533 412 N N 1.832 120.342 118.700 -0.317 0.000 1.784 412 N HA 0.348 5.088 4.740 0.000 0.000 0.206 412 N C 0.155 175.445 175.510 -0.367 0.000 1.201 412 N CA -0.463 52.399 53.050 -0.312 0.000 1.029 412 N CB 0.196 38.547 38.487 -0.227 0.000 1.344 412 N HN 0.597 nan 8.380 nan 0.000 0.412 413 N N 0.034 118.520 118.700 -0.356 0.000 3.993 413 N HA 0.028 4.768 4.740 0.000 0.000 0.204 413 N C -2.040 173.210 175.510 -0.434 0.000 1.071 413 N CA -0.416 52.365 53.050 -0.448 0.000 1.076 413 N CB 0.812 39.024 38.487 -0.457 0.000 1.644 413 N HN 0.594 nan 8.380 nan 0.000 0.650 414 C N 1.992 120.994 119.300 -0.497 0.000 2.437 414 C HA 0.983 5.443 4.460 0.000 0.000 0.307 414 C C 1.101 175.888 174.990 -0.337 0.000 1.093 414 C CA 0.325 59.067 59.018 -0.460 0.000 1.463 414 C CB -0.304 26.980 27.740 -0.761 0.000 1.926 414 C HN 1.124 nan 8.230 nan 0.000 0.420 415 G N 2.381 110.981 108.800 -0.333 0.000 2.460 415 G HA2 0.064 4.024 3.960 0.000 0.000 0.208 415 G HA3 0.064 4.024 3.960 0.000 0.000 0.208 415 G C -0.860 173.692 174.900 -0.580 0.000 1.185 415 G CA 0.031 44.897 45.100 -0.390 0.000 1.262 415 G HN 0.623 nan 8.290 nan 0.000 0.522 416 Y N -0.346 119.785 120.300 -0.282 0.000 2.719 416 Y HA 0.874 5.424 4.550 0.000 0.000 0.335 416 Y C 0.223 175.795 175.900 -0.546 0.000 1.198 416 Y CA -1.038 56.902 58.100 -0.266 0.000 1.274 416 Y CB 0.353 38.762 38.460 -0.086 0.000 1.500 416 Y HN 0.597 nan 8.280 nan 0.000 0.616 417 Y N -1.459 118.924 120.300 0.138 0.000 2.638 417 Y HA 0.440 4.990 4.550 0.000 0.000 0.339 417 Y C -1.095 174.914 175.900 0.181 0.000 1.084 417 Y CA -1.257 56.895 58.100 0.086 0.000 1.068 417 Y CB 1.878 40.373 38.460 0.057 0.000 1.294 417 Y HN 0.347 nan 8.280 nan 0.000 0.480 418 D N 1.843 122.507 120.400 0.440 0.000 2.336 418 D HA 0.129 4.769 4.640 0.000 0.000 0.248 418 D C -1.250 175.282 176.300 0.388 0.000 1.326 418 D CA -0.511 53.716 54.000 0.378 0.000 0.973 418 D CB 1.463 42.389 40.800 0.209 0.000 1.255 418 D HN 0.441 nan 8.370 nan 0.000 0.558 419 L N 3.306 124.812 121.223 0.472 0.000 2.908 419 L HA -0.191 4.149 4.340 0.000 0.000 0.288 419 L C 1.460 178.416 176.870 0.144 0.000 1.067 419 L CA 1.243 56.130 54.840 0.077 0.000 1.021 419 L CB -0.013 42.078 42.059 0.054 0.000 1.453 419 L HN 0.422 nan 8.230 nan 0.000 0.448 420 Q N 3.506 123.358 119.800 0.085 0.000 1.937 420 Q HA 0.218 4.558 4.340 0.000 0.000 0.198 420 Q C 0.546 176.547 176.000 0.001 0.000 0.977 420 Q CA 1.247 57.056 55.803 0.010 0.000 0.836 420 Q CB 0.029 28.834 28.738 0.111 0.000 0.899 420 Q HN 0.838 nan 8.270 nan 0.000 0.437 421 A N 0.041 122.950 122.820 0.147 0.000 2.344 421 A HA 0.680 5.000 4.320 0.000 0.000 0.307 421 A C -1.182 176.569 177.584 0.278 0.000 1.151 421 A CA -0.501 51.706 52.037 0.284 0.000 0.842 421 A CB 1.999 21.134 19.000 0.225 0.000 1.350 421 A HN 0.089 nan 8.150 nan 0.000 0.459 422 V N 1.291 121.414 119.914 0.349 0.000 2.653 422 V HA 0.258 4.378 4.120 0.000 0.000 0.298 422 V C -1.208 175.085 176.094 0.332 0.000 1.097 422 V CA -0.525 61.901 62.300 0.210 0.000 0.908 422 V CB 1.500 33.359 31.823 0.061 0.000 1.024 422 V HN 0.812 nan 8.190 nan 0.000 0.435 423 L N 4.429 125.811 121.223 0.265 0.000 2.349 423 L HA 0.684 5.024 4.340 0.000 0.000 0.275 423 L C 0.139 177.223 176.870 0.357 0.000 1.115 423 L CA 1.045 56.086 54.840 0.335 0.000 0.820 423 L CB 1.265 43.509 42.059 0.309 0.000 1.135 423 L HN 0.780 nan 8.230 nan 0.000 0.445 424 T N 5.147 119.965 114.554 0.439 0.000 2.949 424 T HA 0.276 4.626 4.350 0.000 0.000 0.300 424 T C -0.849 174.070 174.700 0.364 0.000 0.988 424 T CA -0.364 61.965 62.100 0.383 0.000 0.993 424 T CB 0.452 69.550 68.868 0.383 0.000 0.984 424 T HN 0.575 nan 8.240 nan 0.000 0.442 425 H N 3.253 122.455 119.070 0.220 0.000 2.472 425 H HA 0.506 5.063 4.556 0.000 0.000 0.338 425 H C -0.845 174.480 175.328 -0.006 0.000 1.133 425 H CA -0.517 55.492 56.048 -0.065 0.000 1.216 425 H CB 1.745 31.341 29.762 -0.277 0.000 1.497 425 H HN 0.594 nan 8.280 nan 0.000 0.500 426 Q N 4.297 123.643 119.800 -0.756 0.000 2.347 426 Q HA 0.532 4.872 4.340 0.000 0.000 0.265 426 Q C -1.370 174.276 176.000 -0.590 0.000 1.024 426 Q CA -0.563 54.949 55.803 -0.486 0.000 0.731 426 Q CB 1.050 29.526 28.738 -0.436 0.000 1.245 426 Q HN 1.017 nan 8.270 nan 0.000 0.472 427 G N 2.920 111.594 108.800 -0.210 0.000 2.441 427 G HA2 0.097 4.057 3.960 0.000 0.000 0.225 427 G HA3 0.097 4.057 3.960 0.000 0.000 0.225 427 G C -0.499 174.522 174.900 0.201 0.000 1.200 427 G CA -0.380 44.727 45.100 0.011 0.000 0.947 427 G HN 0.502 nan 8.290 nan 0.000 0.484 428 R N -0.436 120.197 120.500 0.220 0.000 1.966 428 R HA 0.516 4.856 4.340 0.000 0.000 0.191 428 R C 1.389 177.824 176.300 0.225 0.000 1.542 428 R CA 0.569 56.776 56.100 0.178 0.000 1.210 428 R CB -0.628 29.733 30.300 0.101 0.000 1.039 428 R HN 0.438 nan 8.270 nan 0.000 0.476 429 S N -0.217 115.571 115.700 0.147 0.000 2.669 429 S HA 0.076 4.546 4.470 0.000 0.000 0.270 429 S C 1.070 175.570 174.600 -0.168 0.000 1.225 429 S CA -0.429 57.786 58.200 0.026 0.000 0.991 429 S CB 1.622 64.804 63.200 -0.031 0.000 0.987 429 S HN 0.248 nan 8.310 nan 0.000 0.552 430 S N 0.823 116.216 115.700 -0.511 0.000 2.481 430 S HA -0.037 4.433 4.470 0.000 0.000 0.231 430 S C 1.341 175.739 174.600 -0.337 0.000 0.996 430 S CA 1.301 58.891 58.200 -1.016 0.000 0.942 430 S CB -0.441 62.151 63.200 -1.013 0.000 0.768 430 S HN 0.794 nan 8.310 nan 0.000 0.520 431 S N -0.199 115.412 115.700 -0.149 0.000 2.602 431 S HA 0.440 4.910 4.470 0.000 0.000 0.240 431 S C 0.232 174.876 174.600 0.073 0.000 0.992 431 S CA -0.270 57.925 58.200 -0.007 0.000 0.971 431 S CB 0.272 63.459 63.200 -0.023 0.000 0.855 431 S HN 0.298 nan 8.310 nan 0.000 0.481 432 S N -0.326 115.438 115.700 0.106 0.000 2.704 432 S HA 0.836 5.306 4.470 0.000 0.000 0.296 432 S C 0.504 175.254 174.600 0.249 0.000 1.138 432 S CA 0.333 58.623 58.200 0.149 0.000 0.875 432 S CB 0.977 64.240 63.200 0.104 0.000 1.151 432 S HN 1.650 nan 8.310 nan 0.000 0.500 433 G N 1.176 110.070 108.800 0.156 0.000 2.542 433 G HA2 -0.011 3.949 3.960 0.000 0.000 0.235 433 G HA3 -0.011 3.949 3.960 0.000 0.000 0.235 433 G C -0.837 174.115 174.900 0.087 0.000 1.286 433 G CA 0.450 45.575 45.100 0.042 0.000 0.904 433 G HN 1.572 nan 8.290 nan 0.000 0.577 434 H N -0.989 117.934 119.070 -0.245 0.000 2.966 434 H HA 0.678 5.234 4.556 0.000 0.000 0.347 434 H C -0.981 174.276 175.328 -0.118 0.000 1.048 434 H CA -0.832 55.179 56.048 -0.061 0.000 1.295 434 H CB 0.664 30.429 29.762 0.005 0.000 1.744 434 H HN 0.605 nan 8.280 nan 0.000 0.513 435 Y N 3.024 123.203 120.300 -0.202 0.000 2.354 435 Y HA 0.573 5.124 4.550 0.000 0.000 0.322 435 Y C -0.162 175.485 175.900 -0.422 0.000 1.253 435 Y CA -0.530 57.503 58.100 -0.112 0.000 1.272 435 Y CB 1.624 40.157 38.460 0.123 0.000 1.255 435 Y HN 0.394 nan 8.280 nan 0.000 0.500 436 V N 1.306 121.216 119.914 -0.006 0.000 2.697 436 V HA 0.246 4.367 4.120 0.000 0.000 0.300 436 V C -0.892 175.199 176.094 -0.005 0.000 1.115 436 V CA -1.263 60.939 62.300 -0.164 0.000 0.912 436 V CB 1.736 33.309 31.823 -0.417 0.000 1.024 436 V HN 0.829 nan 8.190 nan 0.000 0.431 437 S N 2.554 118.227 115.700 -0.044 0.000 2.610 437 S HA 0.745 5.215 4.470 0.000 0.000 0.273 437 S C -1.313 173.312 174.600 0.041 0.000 1.274 437 S CA -0.511 57.756 58.200 0.111 0.000 1.023 437 S CB 0.988 64.195 63.200 0.012 0.000 0.962 437 S HN 0.612 nan 8.310 nan 0.000 0.523 438 W N 0.799 122.256 121.300 0.262 0.000 2.756 438 W HA 0.567 5.227 4.660 0.000 0.000 0.333 438 W C -1.505 175.319 176.519 0.508 0.000 1.025 438 W CA -0.836 56.726 57.345 0.362 0.000 1.246 438 W CB 1.582 31.189 29.460 0.244 0.000 1.358 438 W HN 0.565 nan 8.180 nan 0.000 0.444 439 V N 2.634 122.954 119.914 0.677 0.000 2.487 439 V HA 0.437 4.557 4.120 0.000 0.000 0.298 439 V C -0.041 176.083 176.094 0.051 0.000 1.028 439 V CA -1.644 60.881 62.300 0.375 0.000 0.860 439 V CB 1.506 33.522 31.823 0.321 0.000 0.991 439 V HN 0.431 nan 8.190 nan 0.000 0.427 440 K N 3.869 123.889 120.400 -0.633 0.000 2.218 440 K HA 0.493 4.813 4.320 0.000 0.000 0.276 440 K C 0.817 177.158 176.600 -0.432 0.000 1.022 440 K CA -0.320 55.302 56.287 -1.107 0.000 0.946 440 K CB 0.902 32.247 32.500 -1.924 0.000 1.000 440 K HN 0.877 nan 8.250 nan 0.000 0.468 441 R N 1.433 121.763 120.500 -0.283 0.000 2.716 441 R HA 0.201 4.541 4.340 0.000 0.000 0.186 441 R C -0.437 175.808 176.300 -0.092 0.000 0.830 441 R CA -0.466 55.557 56.100 -0.128 0.000 1.059 441 R CB 0.105 30.372 30.300 -0.055 0.000 1.531 441 R HN 0.228 nan 8.270 nan 0.000 0.633 442 K N 2.053 122.401 120.400 -0.086 0.000 2.259 442 K HA 0.234 4.554 4.320 0.000 0.000 0.252 442 K C -1.119 175.460 176.600 -0.034 0.000 0.936 442 K CA -0.873 55.392 56.287 -0.037 0.000 0.810 442 K CB 1.944 34.439 32.500 -0.007 0.000 1.143 442 K HN 0.197 nan 8.250 nan 0.000 0.427 443 Q N 2.032 121.830 119.800 -0.003 0.000 2.352 443 Q HA -0.120 4.220 4.340 0.000 0.000 0.326 443 Q C -0.282 175.761 176.000 0.072 0.000 1.135 443 Q CA 1.844 57.665 55.803 0.030 0.000 1.000 443 Q CB 0.215 28.979 28.738 0.043 0.000 1.237 443 Q HN 0.819 nan 8.270 nan 0.000 0.409 444 D N 0.304 120.786 120.400 0.137 0.000 3.068 444 D HA -0.289 4.351 4.640 0.000 0.000 0.219 444 D C -0.655 175.791 176.300 0.244 0.000 1.175 444 D CA 1.857 55.980 54.000 0.205 0.000 0.942 444 D CB -0.779 40.102 40.800 0.136 0.000 1.127 444 D HN 0.599 nan 8.370 nan 0.000 0.404 445 E N -0.545 119.761 120.200 0.177 0.000 2.185 445 E HA 0.474 4.824 4.350 0.000 0.000 0.261 445 E C -1.166 175.520 176.600 0.144 0.000 0.879 445 E CA -0.969 55.536 56.400 0.175 0.000 0.756 445 E CB 0.694 30.439 29.700 0.075 0.000 1.152 445 E HN 0.233 nan 8.360 nan 0.000 0.416 446 W N 3.990 125.343 121.300 0.087 0.000 2.706 446 W HA 0.450 5.110 4.660 0.000 0.000 0.346 446 W C -0.475 176.081 176.519 0.063 0.000 1.071 446 W CA -0.654 56.760 57.345 0.115 0.000 1.206 446 W CB 1.095 30.665 29.460 0.184 0.000 1.413 446 W HN 0.321 nan 8.180 nan 0.000 0.542 447 I N 2.719 123.445 120.570 0.259 0.000 2.339 447 I HA 0.259 4.429 4.170 0.000 0.000 0.290 447 I C 0.228 176.270 176.117 -0.125 0.000 0.994 447 I CA -1.427 59.837 61.300 -0.059 0.000 1.191 447 I CB 0.790 38.614 38.000 -0.292 0.000 1.343 447 I HN 0.393 nan 8.210 nan 0.000 0.458 448 K N 4.851 125.096 120.400 -0.258 0.000 2.138 448 K HA 0.422 4.742 4.320 0.000 0.000 0.251 448 K C -1.143 175.105 176.600 -0.586 0.000 1.015 448 K CA -0.118 55.885 56.287 -0.473 0.000 0.917 448 K CB 0.795 33.008 32.500 -0.479 0.000 1.021 448 K HN 0.430 nan 8.250 nan 0.000 0.485 449 F N 1.574 121.261 119.950 -0.438 0.000 2.664 449 F HA 0.057 4.584 4.527 0.000 0.000 0.353 449 F C -0.246 175.398 175.800 -0.260 0.000 1.498 449 F CA -0.621 57.224 58.000 -0.259 0.000 1.109 449 F CB 0.965 39.850 39.000 -0.190 0.000 1.728 449 F HN 0.497 nan 8.300 nan 0.000 0.580 450 D N 2.314 122.650 120.400 -0.107 0.000 2.662 450 D HA 0.001 4.641 4.640 0.000 0.000 0.228 450 D C 0.428 176.775 176.300 0.078 0.000 1.093 450 D CA 1.052 55.039 54.000 -0.021 0.000 1.075 450 D CB 0.016 40.810 40.800 -0.009 0.000 1.122 450 D HN 0.490 nan 8.370 nan 0.000 0.475 451 D N 0.875 121.330 120.400 0.091 0.000 4.555 451 D HA -0.275 4.365 4.640 0.000 0.000 0.183 451 D C 1.073 177.426 176.300 0.088 0.000 0.666 451 D CA 1.944 55.995 54.000 0.085 0.000 1.462 451 D CB -0.918 39.942 40.800 0.099 0.000 0.915 451 D HN 0.589 nan 8.370 nan 0.000 0.477 452 D N 1.460 121.898 120.400 0.062 0.000 2.338 452 D HA -0.011 4.629 4.640 0.000 0.000 0.208 452 D C 0.317 176.638 176.300 0.035 0.000 0.997 452 D CA 0.417 54.447 54.000 0.050 0.000 0.880 452 D CB -0.110 40.708 40.800 0.029 0.000 0.980 452 D HN 0.304 nan 8.370 nan 0.000 0.509 453 K N 1.378 121.790 120.400 0.021 0.000 2.315 453 K HA 0.316 4.636 4.320 0.000 0.000 0.291 453 K C -0.597 175.965 176.600 -0.063 0.000 1.074 453 K CA -0.244 56.035 56.287 -0.013 0.000 0.936 453 K CB 1.905 34.402 32.500 -0.005 0.000 1.049 453 K HN -0.075 nan 8.250 nan 0.000 0.471 454 V N 2.840 122.692 119.914 -0.103 0.000 2.240 454 V HA 0.038 4.158 4.120 0.000 0.000 0.265 454 V C 0.770 176.730 176.094 -0.223 0.000 1.073 454 V CA -0.442 61.710 62.300 -0.246 0.000 0.857 454 V CB 0.566 32.210 31.823 -0.297 0.000 1.114 454 V HN 0.734 nan 8.190 nan 0.000 0.469 455 S N 3.828 119.404 115.700 -0.206 0.000 2.536 455 S HA 0.592 5.062 4.470 0.000 0.000 0.248 455 S C -0.137 174.388 174.600 -0.124 0.000 1.287 455 S CA -0.019 58.108 58.200 -0.122 0.000 0.978 455 S CB 0.620 63.775 63.200 -0.076 0.000 0.992 455 S HN 0.670 nan 8.310 nan 0.000 0.539 456 I N 0.149 120.700 120.570 -0.031 0.000 2.731 456 I HA 0.622 4.792 4.170 0.000 0.000 0.289 456 I C -1.161 175.017 176.117 0.101 0.000 1.399 456 I CA -0.345 60.966 61.300 0.019 0.000 1.048 456 I CB 1.542 39.546 38.000 0.006 0.000 1.345 456 I HN 0.510 nan 8.210 nan 0.000 0.425 457 V N 4.889 124.914 119.914 0.185 0.000 3.130 457 V HA 0.730 4.850 4.120 0.000 0.000 0.308 457 V C -0.927 175.314 176.094 0.245 0.000 1.413 457 V CA 0.169 62.594 62.300 0.208 0.000 1.053 457 V CB 2.731 34.704 31.823 0.250 0.000 1.075 457 V HN 0.856 nan 8.190 nan 0.000 0.465 458 T N -0.426 114.223 114.554 0.158 0.000 2.912 458 T HA 0.585 4.935 4.350 0.000 0.000 0.288 458 T C -2.252 172.434 174.700 -0.024 0.000 1.030 458 T CA -1.737 60.449 62.100 0.142 0.000 1.020 458 T CB 1.708 70.639 68.868 0.106 0.000 1.056 458 T HN 0.433 nan 8.240 nan 0.000 0.480 459 P HA -0.259 nan 4.420 nan 0.000 0.219 459 P C 1.597 178.796 177.300 -0.168 0.000 1.161 459 P CA 1.535 64.543 63.100 -0.153 0.000 0.909 459 P CB 0.008 31.766 31.700 0.096 0.000 0.793 460 E N -0.512 119.643 120.200 -0.075 0.000 2.339 460 E HA -0.223 4.127 4.350 0.000 0.000 0.201 460 E C 1.243 177.778 176.600 -0.108 0.000 1.015 460 E CA 1.272 57.624 56.400 -0.080 0.000 0.841 460 E CB -1.196 28.481 29.700 -0.039 0.000 0.754 460 E HN 0.439 nan 8.360 nan 0.000 0.508 461 D N 0.698 121.023 120.400 -0.124 0.000 2.146 461 D HA -0.017 4.623 4.640 0.000 0.000 0.209 461 D C 2.175 178.325 176.300 -0.252 0.000 0.973 461 D CA 0.545 54.480 54.000 -0.109 0.000 0.860 461 D CB -0.118 40.666 40.800 -0.027 0.000 1.015 461 D HN 0.140 nan 8.370 nan 0.000 0.465 462 I N 2.014 122.315 120.570 -0.448 0.000 2.087 462 I HA -0.287 3.883 4.170 0.000 0.000 0.240 462 I C 2.619 178.529 176.117 -0.345 0.000 1.054 462 I CA 1.002 61.960 61.300 -0.570 0.000 1.311 462 I CB -0.726 36.756 38.000 -0.862 0.000 1.024 462 I HN 0.009 nan 8.210 nan 0.000 0.402 463 L N -0.211 120.816 121.223 -0.327 0.000 2.211 463 L HA -0.298 4.042 4.340 0.000 0.000 0.216 463 L C 2.501 179.145 176.870 -0.377 0.000 1.092 463 L CA 1.489 56.078 54.840 -0.417 0.000 0.767 463 L CB -0.731 41.153 42.059 -0.291 0.000 0.894 463 L HN 0.315 nan 8.230 nan 0.000 0.437 464 R N -0.283 120.088 120.500 -0.215 0.000 2.280 464 R HA -0.019 4.321 4.340 0.000 0.000 0.207 464 R C 1.893 178.181 176.300 -0.019 0.000 1.043 464 R CA 0.455 56.502 56.100 -0.089 0.000 1.006 464 R CB -0.102 30.207 30.300 0.015 0.000 0.885 464 R HN 0.383 nan 8.270 nan 0.000 0.467 465 L N 0.158 121.313 121.223 -0.113 0.000 2.610 465 L HA 0.001 4.341 4.340 0.000 0.000 0.232 465 L C 1.771 178.686 176.870 0.075 0.000 1.149 465 L CA 0.290 55.099 54.840 -0.052 0.000 0.872 465 L CB -0.143 41.817 42.059 -0.164 0.000 0.992 465 L HN 0.090 nan 8.230 nan 0.000 0.447 466 S N -0.006 115.625 115.700 -0.115 0.000 2.407 466 S HA -0.051 4.419 4.470 0.000 0.000 0.235 466 S C 1.155 175.776 174.600 0.035 0.000 1.036 466 S CA 1.157 59.277 58.200 -0.133 0.000 1.013 466 S CB -0.178 62.811 63.200 -0.353 0.000 0.820 466 S HN 0.741 nan 8.310 nan 0.000 0.476 467 G N -1.650 107.164 108.800 0.023 0.000 2.260 467 G HA2 0.438 4.398 3.960 0.000 0.000 0.250 467 G HA3 0.438 4.398 3.960 0.000 0.000 0.250 467 G C 0.316 175.233 174.900 0.029 0.000 1.340 467 G CA -0.089 45.029 45.100 0.030 0.000 1.056 467 G HN 1.163 nan 8.290 nan 0.000 0.471 468 G N -1.060 107.749 108.800 0.015 0.000 4.794 468 G HA2 0.337 4.297 3.960 0.000 0.000 0.275 468 G HA3 0.337 4.297 3.960 0.000 0.000 0.275 468 G C 1.727 176.642 174.900 0.026 0.000 1.648 468 G CA 1.359 46.466 45.100 0.013 0.000 1.154 468 G HN 2.446 nan 8.290 nan 0.000 0.680 469 G N -0.238 108.594 108.800 0.053 0.000 2.529 469 G HA2 0.375 4.335 3.960 0.000 0.000 0.277 469 G HA3 0.375 4.335 3.960 0.000 0.000 0.277 469 G C 0.468 175.420 174.900 0.087 0.000 1.383 469 G CA 1.052 46.191 45.100 0.066 0.000 1.050 469 G HN 0.751 nan 8.290 nan 0.000 0.526 470 D N -1.808 118.651 120.400 0.098 0.000 2.339 470 D HA 0.018 4.658 4.640 0.000 0.000 0.217 470 D C 0.865 177.239 176.300 0.125 0.000 1.050 470 D CA -0.626 53.421 54.000 0.079 0.000 0.856 470 D CB 0.012 40.846 40.800 0.058 0.000 0.922 470 D HN 0.383 nan 8.370 nan 0.000 0.518 471 W N 1.016 122.272 121.300 -0.073 0.000 1.718 471 W HA -0.021 4.639 4.660 0.000 0.000 0.341 471 W C 0.627 177.081 176.519 -0.107 0.000 1.432 471 W CA -0.186 57.104 57.345 -0.092 0.000 1.578 471 W CB 0.290 29.733 29.460 -0.029 0.000 1.410 471 W HN 0.018 nan 8.180 nan 0.000 0.729 472 H N 1.503 120.220 119.070 -0.588 0.000 2.852 472 H HA 0.221 4.777 4.556 0.000 0.000 0.362 472 H C -0.178 175.013 175.328 -0.228 0.000 1.122 472 H CA 0.730 56.503 56.048 -0.458 0.000 1.419 472 H CB 0.594 29.992 29.762 -0.607 0.000 1.401 472 H HN 0.194 nan 8.280 nan 0.000 0.609 473 I N 1.058 121.643 120.570 0.025 0.000 2.569 473 I HA 0.265 4.435 4.170 0.000 0.000 0.290 473 I C 0.074 176.236 176.117 0.074 0.000 1.088 473 I CA -1.068 60.253 61.300 0.035 0.000 1.047 473 I CB 1.946 39.952 38.000 0.009 0.000 1.237 473 I HN 0.515 nan 8.210 nan 0.000 0.421 474 A N 4.475 127.335 122.820 0.066 0.000 2.546 474 A HA 0.056 4.376 4.320 0.000 0.000 0.243 474 A C -0.123 177.543 177.584 0.136 0.000 1.063 474 A CA 0.538 52.600 52.037 0.042 0.000 0.757 474 A CB 0.020 18.945 19.000 -0.126 0.000 0.991 474 A HN 0.782 nan 8.150 nan 0.000 0.503 475 Y N 2.321 122.643 120.300 0.037 0.000 2.581 475 Y HA 0.355 4.905 4.550 0.000 0.000 0.271 475 Y C -0.109 175.802 175.900 0.018 0.000 1.100 475 Y CA -0.135 58.008 58.100 0.072 0.000 1.281 475 Y CB 0.364 38.980 38.460 0.260 0.000 1.237 475 Y HN 0.340 nan 8.280 nan 0.000 0.514 476 V N 2.952 122.864 119.914 -0.004 0.000 2.577 476 V HA 0.360 4.480 4.120 0.000 0.000 0.303 476 V C -0.702 175.271 176.094 -0.202 0.000 1.042 476 V CA -0.975 61.188 62.300 -0.228 0.000 0.872 476 V CB 2.204 33.799 31.823 -0.380 0.000 0.998 476 V HN -0.032 nan 8.190 nan 0.000 0.423 477 L N 5.179 126.240 121.223 -0.269 0.000 2.307 477 L HA 0.598 4.939 4.340 0.000 0.000 0.284 477 L C -0.607 176.106 176.870 -0.263 0.000 1.023 477 L CA -0.497 54.148 54.840 -0.325 0.000 0.810 477 L CB 1.933 43.761 42.059 -0.386 0.000 1.231 477 L HN 0.466 nan 8.230 nan 0.000 0.423 478 L N 4.300 125.392 121.223 -0.217 0.000 2.324 478 L HA 0.435 4.775 4.340 0.000 0.000 0.274 478 L C -1.282 175.556 176.870 -0.053 0.000 1.012 478 L CA -0.445 54.377 54.840 -0.029 0.000 0.859 478 L CB 0.722 42.884 42.059 0.173 0.000 1.224 478 L HN 0.488 nan 8.230 nan 0.000 0.429 479 Y N 2.806 123.143 120.300 0.061 0.000 2.326 479 Y HA 0.567 5.117 4.550 0.000 0.000 0.337 479 Y C 0.948 176.955 175.900 0.178 0.000 1.023 479 Y CA -0.194 57.959 58.100 0.087 0.000 1.143 479 Y CB 1.885 40.309 38.460 -0.059 0.000 1.183 479 Y HN 0.549 nan 8.280 nan 0.000 0.485 480 G N 3.332 112.382 108.800 0.417 0.000 2.735 480 G HA2 0.586 4.546 3.960 0.000 0.000 0.301 480 G HA3 0.586 4.546 3.960 0.000 0.000 0.301 480 G C -3.029 171.985 174.900 0.189 0.000 1.279 480 G CA -2.325 42.955 45.100 0.300 0.000 1.019 480 G HN 0.260 nan 8.290 nan 0.000 0.497 481 P HA 0.018 nan 4.420 nan 0.000 0.269 481 P C 0.095 177.344 177.300 -0.084 0.000 1.205 481 P CA -0.038 62.882 63.100 -0.300 0.000 0.780 481 P CB 0.575 31.901 31.700 -0.623 0.000 0.858 482 R N 0.000 120.430 120.500 -0.116 0.000 2.786 482 R HA 0.000 4.340 4.340 0.000 0.000 0.208 482 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 482 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 482 R HN 0.000 nan 8.270 nan 0.000 0.535