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 1ly9_1_A DATA FIRST_RESID 8 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TVEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSSSSQPS PPSLIPGPGN DATA SEQUENCE TVTAILDRMG DAGFSPDEVV DLLAAHSLAS QEGLNSAIFR SPLDSTPQVF DATA SEQUENCE DTQFYIETLL KGTTQPGPSL GFAEELSPFP GEFRMRSDAL LARDSRTAcR DATA SEQUENCE WQSMTSSNEV MGQRYRAAMA KMSVLGFDRN ALTDcSDVIP SAVSNNAAPV DATA SEQUENCE IPGGLTVDDI EVScPSEPFP EIAAASGPLP ALAPAP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.617 174.600 0.029 0.000 1.055 8 S CA 0.000 58.219 58.200 0.032 0.000 1.107 8 S CB 0.000 63.218 63.200 0.031 0.000 0.593 9 V N -1.061 118.875 119.914 0.036 0.000 3.007 9 V HA 0.917 5.043 4.120 0.009 0.000 0.311 9 V C -0.815 175.289 176.094 0.016 0.000 1.120 9 V CA -0.492 61.824 62.300 0.027 0.000 0.980 9 V CB 1.746 33.591 31.823 0.036 0.000 1.033 9 V HN 1.096 nan 8.190 nan 0.000 0.429 10 T N 3.651 118.203 114.554 -0.003 0.000 2.753 10 T HA 0.429 4.784 4.350 0.009 0.000 0.297 10 T C 0.098 174.773 174.700 -0.042 0.000 0.981 10 T CA -0.125 61.956 62.100 -0.031 0.000 0.956 10 T CB 0.258 69.108 68.868 -0.031 0.000 0.936 10 T HN 1.009 nan 8.240 nan 0.000 0.463 11 c N 5.109 123.662 118.600 -0.079 0.000 2.705 11 c HA 0.157 4.733 4.570 0.009 0.000 0.382 11 c C -0.290 173.750 174.090 -0.083 0.000 1.322 11 c CA -1.203 55.080 56.329 -0.076 0.000 2.290 11 c CB 0.302 42.733 42.510 -0.131 0.000 2.650 11 c HN 0.676 nan 8.230 nan 0.000 0.695 12 P HA -0.061 nan 4.420 nan 0.000 0.216 12 P C 1.426 178.690 177.300 -0.060 0.000 1.150 12 P CA 1.799 64.873 63.100 -0.044 0.000 0.843 12 P CB -0.048 31.637 31.700 -0.025 0.000 0.787 13 G N -1.845 106.903 108.800 -0.087 0.000 2.776 13 G HA2 0.134 4.099 3.960 0.009 0.000 0.209 13 G HA3 0.134 4.099 3.960 0.009 0.000 0.209 13 G C 1.166 175.994 174.900 -0.121 0.000 1.145 13 G CA 0.615 45.658 45.100 -0.094 0.000 0.791 13 G HN 0.455 nan 8.290 nan 0.000 0.530 14 G N -1.342 107.378 108.800 -0.134 0.000 2.175 14 G HA2 -0.245 3.720 3.960 0.009 0.000 0.244 14 G HA3 -0.245 3.720 3.960 0.009 0.000 0.244 14 G C 0.273 175.068 174.900 -0.176 0.000 0.982 14 G CA 0.201 45.228 45.100 -0.121 0.000 0.641 14 G HN 0.617 nan 8.290 nan 0.000 0.527 15 Q N 1.133 120.737 119.800 -0.326 0.000 2.327 15 Q HA 0.647 4.993 4.340 0.009 0.000 0.254 15 Q C 0.319 176.139 176.000 -0.300 0.000 0.952 15 Q CA 0.226 55.751 55.803 -0.464 0.000 0.884 15 Q CB 1.336 29.319 28.738 -1.259 0.000 1.224 15 Q HN 0.255 nan 8.270 nan 0.000 0.422 16 S N 0.952 116.573 115.700 -0.132 0.000 2.554 16 S HA 0.701 5.177 4.470 0.009 0.000 0.278 16 S C -0.232 174.428 174.600 0.100 0.000 1.242 16 S CA -0.610 57.581 58.200 -0.014 0.000 1.051 16 S CB 1.430 64.637 63.200 0.012 0.000 0.986 16 S HN 0.620 nan 8.310 nan 0.000 0.502 17 T N -0.227 114.398 114.554 0.120 0.000 2.739 17 T HA 0.353 4.709 4.350 0.009 0.000 0.303 17 T C 0.720 175.490 174.700 0.117 0.000 1.389 17 T CA -0.169 62.042 62.100 0.186 0.000 1.001 17 T CB 0.830 69.890 68.868 0.320 0.000 1.436 17 T HN 0.506 nan 8.240 nan 0.000 0.500 18 S N 1.442 117.206 115.700 0.107 0.000 2.501 18 S HA 0.268 4.743 4.470 0.009 0.000 0.220 18 S C 0.625 175.261 174.600 0.061 0.000 0.997 18 S CA -0.106 58.136 58.200 0.069 0.000 0.919 18 S CB -0.130 63.102 63.200 0.052 0.000 0.778 18 S HN 0.622 nan 8.310 nan 0.000 0.523 19 N N 0.639 119.387 118.700 0.081 0.000 2.308 19 N HA 0.192 4.937 4.740 0.009 0.000 0.283 19 N C 0.521 176.086 175.510 0.092 0.000 1.105 19 N CA 0.421 53.512 53.050 0.068 0.000 0.840 19 N CB 2.278 40.795 38.487 0.050 0.000 1.633 19 N HN 0.140 nan 8.380 nan 0.000 0.476 20 S N 1.947 117.689 115.700 0.070 0.000 2.419 20 S HA -0.227 4.249 4.470 0.009 0.000 0.233 20 S C 1.335 175.987 174.600 0.087 0.000 1.016 20 S CA 1.182 59.425 58.200 0.072 0.000 0.974 20 S CB -0.337 62.888 63.200 0.043 0.000 0.786 20 S HN 0.767 nan 8.310 nan 0.000 0.492 21 Q N -0.253 119.600 119.800 0.087 0.000 2.482 21 Q HA 0.128 4.473 4.340 0.009 0.000 0.209 21 Q C 1.551 177.673 176.000 0.204 0.000 0.961 21 Q CA 0.851 56.715 55.803 0.102 0.000 0.945 21 Q CB -0.759 28.027 28.738 0.080 0.000 1.012 21 Q HN 0.622 nan 8.270 nan 0.000 0.515 22 c N -0.237 118.502 118.600 0.231 0.000 2.563 22 c HA 0.087 4.662 4.570 0.009 0.000 0.268 22 c C 2.606 176.919 174.090 0.371 0.000 1.365 22 c CA -0.423 56.112 56.329 0.344 0.000 1.754 22 c CB -0.915 41.745 42.510 0.251 0.000 1.932 22 c HN 0.710 nan 8.230 nan 0.000 0.536 23 c N -0.036 118.745 118.600 0.302 0.000 2.413 23 c HA -0.126 4.449 4.570 0.009 0.000 0.276 23 c C 2.781 177.004 174.090 0.222 0.000 1.236 23 c CA 1.441 57.973 56.329 0.338 0.000 1.735 23 c CB -1.425 41.181 42.510 0.160 0.000 2.031 23 c HN 0.530 nan 8.230 nan 0.000 0.474 24 V N -0.494 119.409 119.914 -0.018 0.000 2.568 24 V HA -0.219 3.906 4.120 0.009 0.000 0.253 24 V C 1.838 177.694 176.094 -0.396 0.000 1.072 24 V CA 1.847 64.007 62.300 -0.232 0.000 1.084 24 V CB -0.458 31.119 31.823 -0.410 0.000 0.676 24 V HN 0.794 nan 8.190 nan 0.000 0.469 25 W N -1.086 120.095 121.300 -0.198 0.000 2.465 25 W HA -0.006 4.663 4.660 0.016 0.000 0.268 25 W C 2.046 178.341 176.519 -0.374 0.000 1.242 25 W CA 0.588 57.628 57.345 -0.507 0.000 1.248 25 W CB -0.474 28.601 29.460 -0.642 0.000 1.118 25 W HN 0.267 nan 8.180 nan 0.000 0.587 26 F N 0.365 120.355 119.950 0.067 0.000 2.325 26 F HA -0.174 4.360 4.527 0.011 0.000 0.299 26 F C 2.016 177.828 175.800 0.020 0.000 1.090 26 F CA 1.229 59.281 58.000 0.087 0.000 1.392 26 F CB -0.444 38.599 39.000 0.070 0.000 1.053 26 F HN -0.159 nan 8.300 nan 0.000 0.521 27 D N -0.129 120.324 120.400 0.088 0.000 2.123 27 D HA -0.101 4.545 4.640 0.009 0.000 0.200 27 D C 2.526 178.704 176.300 -0.203 0.000 0.976 27 D CA 1.130 55.124 54.000 -0.011 0.000 0.831 27 D CB -0.453 40.337 40.800 -0.017 0.000 0.974 27 D HN 0.105 nan 8.370 nan 0.000 0.469 28 V N 1.634 121.290 119.914 -0.429 0.000 2.343 28 V HA -0.220 3.906 4.120 0.009 0.000 0.247 28 V C 2.536 178.652 176.094 0.035 0.000 1.051 28 V CA 1.024 63.042 62.300 -0.470 0.000 1.036 28 V CB -0.513 31.028 31.823 -0.471 0.000 0.654 28 V HN 0.116 nan 8.190 nan 0.000 0.451 29 L N 0.747 122.103 121.223 0.223 0.000 1.990 29 L HA -0.237 4.109 4.340 0.009 0.000 0.213 29 L C 2.281 179.261 176.870 0.183 0.000 1.072 29 L CA 2.517 57.541 54.840 0.307 0.000 0.755 29 L CB -1.034 41.196 42.059 0.284 0.000 0.889 29 L HN 0.437 nan 8.230 nan 0.000 0.432 30 D N -1.155 119.335 120.400 0.149 0.000 2.144 30 D HA -0.250 4.396 4.640 0.009 0.000 0.199 30 D C 1.695 178.072 176.300 0.129 0.000 0.984 30 D CA 1.385 55.464 54.000 0.132 0.000 0.834 30 D CB 0.005 40.879 40.800 0.123 0.000 0.955 30 D HN 0.529 nan 8.370 nan 0.000 0.465 31 D N 0.250 120.725 120.400 0.124 0.000 2.097 31 D HA -0.102 4.544 4.640 0.009 0.000 0.197 31 D C 2.568 178.957 176.300 0.148 0.000 0.984 31 D CA 0.567 54.657 54.000 0.150 0.000 0.826 31 D CB -0.315 40.618 40.800 0.222 0.000 0.973 31 D HN 0.272 nan 8.370 nan 0.000 0.460 32 L N 0.261 121.573 121.223 0.147 0.000 2.017 32 L HA -0.166 4.179 4.340 0.009 0.000 0.208 32 L C 2.716 179.738 176.870 0.253 0.000 1.073 32 L CA 0.935 55.865 54.840 0.150 0.000 0.745 32 L CB -0.454 41.691 42.059 0.142 0.000 0.894 32 L HN 0.069 nan 8.230 nan 0.000 0.432 33 Q N -0.537 119.420 119.800 0.260 0.000 2.124 33 Q HA -0.154 4.192 4.340 0.009 0.000 0.202 33 Q C 2.202 178.318 176.000 0.193 0.000 0.977 33 Q CA 2.007 57.965 55.803 0.258 0.000 0.850 33 Q CB -0.515 28.319 28.738 0.160 0.000 0.901 33 Q HN 0.496 nan 8.270 nan 0.000 0.429 34 T N 1.265 115.907 114.554 0.147 0.000 2.937 34 T HA 0.012 4.367 4.350 0.009 0.000 0.260 34 T C 1.451 176.210 174.700 0.098 0.000 1.051 34 T CA 0.904 63.069 62.100 0.109 0.000 1.141 34 T CB 0.106 69.030 68.868 0.093 0.000 0.879 34 T HN 0.238 nan 8.240 nan 0.000 0.459 35 N N 0.139 118.905 118.700 0.109 0.000 2.638 35 N HA 0.172 4.917 4.740 0.009 0.000 0.220 35 N C 1.552 177.098 175.510 0.060 0.000 1.031 35 N CA 0.285 53.384 53.050 0.083 0.000 1.062 35 N CB -0.650 37.892 38.487 0.092 0.000 1.406 35 N HN 0.201 nan 8.380 nan 0.000 0.495 36 F N 1.496 121.385 119.950 -0.102 0.000 2.120 36 F HA -0.169 4.363 4.527 0.008 0.000 0.300 36 F C 1.371 176.989 175.800 -0.304 0.000 1.095 36 F CA 1.618 59.462 58.000 -0.259 0.000 1.249 36 F CB -0.175 38.564 39.000 -0.435 0.000 0.995 36 F HN 0.099 nan 8.300 nan 0.000 0.480 37 Y N 0.299 120.685 120.300 0.144 0.000 2.493 37 Y HA 0.160 4.717 4.550 0.011 0.000 0.275 37 Y C 0.503 176.401 175.900 -0.003 0.000 1.183 37 Y CA -0.376 57.747 58.100 0.039 0.000 1.258 37 Y CB -0.491 38.035 38.460 0.109 0.000 1.108 37 Y HN 0.082 nan 8.280 nan 0.000 0.521 38 Q N 0.485 120.338 119.800 0.089 0.000 2.395 38 Q HA -0.254 4.091 4.340 0.009 0.000 0.326 38 Q C 0.914 176.957 176.000 0.072 0.000 1.302 38 Q CA 0.906 56.742 55.803 0.055 0.000 0.949 38 Q CB -1.760 26.986 28.738 0.013 0.000 1.204 38 Q HN 0.799 nan 8.270 nan 0.000 0.444 39 G N -0.886 107.972 108.800 0.098 0.000 2.288 39 G HA2 -0.174 3.792 3.960 0.009 0.000 0.205 39 G HA3 -0.174 3.792 3.960 0.009 0.000 0.205 39 G C 0.156 175.100 174.900 0.073 0.000 1.071 39 G CA -0.184 44.962 45.100 0.076 0.000 0.788 39 G HN 0.802 nan 8.290 nan 0.000 0.491 40 S N -1.614 114.152 115.700 0.111 0.000 3.641 40 S HA -0.199 4.277 4.470 0.009 0.000 0.346 40 S C 0.799 175.398 174.600 -0.002 0.000 1.074 40 S CA 1.963 60.193 58.200 0.049 0.000 1.026 40 S CB -0.842 62.369 63.200 0.017 0.000 0.908 40 S HN 1.063 nan 8.310 nan 0.000 0.479 41 K N 0.107 120.529 120.400 0.036 0.000 2.098 41 K HA 0.486 4.812 4.320 0.009 0.000 0.257 41 K C 0.335 176.910 176.600 -0.041 0.000 0.999 41 K CA -0.454 55.836 56.287 0.004 0.000 0.924 41 K CB 1.121 33.639 32.500 0.029 0.000 1.028 41 K HN 0.333 nan 8.250 nan 0.000 0.466 42 c N 3.774 122.344 118.600 -0.050 0.000 2.250 42 c HA 0.283 4.858 4.570 0.009 0.000 0.380 42 c C -0.244 173.828 174.090 -0.031 0.000 1.075 42 c CA -0.163 56.124 56.329 -0.070 0.000 1.577 42 c CB -1.818 40.648 42.510 -0.075 0.000 1.608 42 c HN 0.756 nan 8.230 nan 0.000 0.477 43 E N 0.716 120.914 120.200 -0.004 0.000 2.549 43 E HA 0.243 4.599 4.350 0.009 0.000 0.200 43 E C 0.977 177.577 176.600 -0.001 0.000 0.732 43 E CA -0.441 55.956 56.400 -0.005 0.000 0.987 43 E CB 0.247 29.945 29.700 -0.002 0.000 1.810 43 E HN 0.231 nan 8.360 nan 0.000 0.377 44 S N 0.527 116.217 115.700 -0.018 0.000 2.372 44 S HA -0.109 4.367 4.470 0.009 0.000 0.227 44 S C -0.982 173.612 174.600 -0.010 0.000 1.044 44 S CA 2.088 60.271 58.200 -0.029 0.000 1.050 44 S CB -1.128 62.048 63.200 -0.039 0.000 0.901 44 S HN 0.187 nan 8.310 nan 0.000 0.447 45 P HA -0.056 nan 4.420 nan 0.000 0.216 45 P C 1.530 178.988 177.300 0.264 0.000 1.150 45 P CA 0.901 63.963 63.100 -0.064 0.000 0.843 45 P CB -0.082 31.393 31.700 -0.375 0.000 0.787 46 V N -0.231 119.854 119.914 0.285 0.000 2.358 46 V HA -0.211 3.915 4.120 0.009 0.000 0.246 46 V C 2.427 178.596 176.094 0.125 0.000 1.047 46 V CA 1.722 64.164 62.300 0.236 0.000 1.035 46 V CB -0.912 30.916 31.823 0.008 0.000 0.658 46 V HN 0.085 nan 8.190 nan 0.000 0.452 47 R N 0.068 120.603 120.500 0.058 0.000 2.096 47 R HA -0.108 4.238 4.340 0.009 0.000 0.235 47 R C 2.379 178.695 176.300 0.026 0.000 1.127 47 R CA 0.990 57.098 56.100 0.014 0.000 0.968 47 R CB -0.327 29.952 30.300 -0.034 0.000 0.861 47 R HN 0.396 nan 8.270 nan 0.000 0.440 48 K N 0.705 121.133 120.400 0.047 0.000 2.097 48 K HA -0.054 4.272 4.320 0.009 0.000 0.205 48 K C 2.038 178.690 176.600 0.086 0.000 1.050 48 K CA 0.653 56.969 56.287 0.049 0.000 0.938 48 K CB -0.240 32.292 32.500 0.055 0.000 0.718 48 K HN 0.148 nan 8.250 nan 0.000 0.442 49 I N 1.450 122.119 120.570 0.166 0.000 2.315 49 I HA -0.198 3.978 4.170 0.009 0.000 0.248 49 I C 2.115 178.293 176.117 0.103 0.000 1.117 49 I CA 0.980 62.381 61.300 0.168 0.000 1.404 49 I CB -0.494 37.665 38.000 0.265 0.000 1.071 49 I HN 0.090 nan 8.210 nan 0.000 0.419 50 L N -0.221 121.056 121.223 0.089 0.000 2.141 50 L HA -0.195 4.151 4.340 0.009 0.000 0.209 50 L C 2.673 179.586 176.870 0.072 0.000 1.094 50 L CA 1.034 55.922 54.840 0.079 0.000 0.763 50 L CB -0.436 41.663 42.059 0.068 0.000 0.908 50 L HN 0.168 nan 8.230 nan 0.000 0.437 51 R N -0.145 120.361 120.500 0.010 0.000 2.073 51 R HA -0.073 4.273 4.340 0.009 0.000 0.229 51 R C 2.289 178.455 176.300 -0.222 0.000 1.120 51 R CA 1.178 57.203 56.100 -0.126 0.000 0.967 51 R CB -0.238 29.944 30.300 -0.197 0.000 0.862 51 R HN 0.303 nan 8.270 nan 0.000 0.436 52 I N 0.043 120.568 120.570 -0.073 0.000 2.179 52 I HA -0.277 3.899 4.170 0.009 0.000 0.242 52 I C 2.470 178.637 176.117 0.083 0.000 1.088 52 I CA 1.097 62.397 61.300 0.001 0.000 1.357 52 I CB -0.329 37.697 38.000 0.044 0.000 1.051 52 I HN 0.061 nan 8.210 nan 0.000 0.409 53 V N 0.853 120.832 119.914 0.108 0.000 2.343 53 V HA -0.329 3.797 4.120 0.009 0.000 0.247 53 V C 2.248 178.481 176.094 0.232 0.000 1.051 53 V CA 1.945 64.334 62.300 0.147 0.000 1.036 53 V CB -0.324 31.569 31.823 0.117 0.000 0.654 53 V HN 0.435 nan 8.190 nan 0.000 0.451 54 F N 0.375 120.370 119.950 0.074 0.000 2.102 54 F HA -0.230 4.311 4.527 0.023 0.000 0.298 54 F C 2.359 178.314 175.800 0.260 0.000 1.105 54 F CA 2.193 60.273 58.000 0.133 0.000 1.239 54 F CB -0.323 38.754 39.000 0.127 0.000 0.991 54 F HN 0.333 nan 8.300 nan 0.000 0.474 55 H N -1.355 117.671 119.070 -0.075 0.000 2.457 55 H HA -0.172 4.389 4.556 0.008 0.000 0.294 55 H C 1.495 176.806 175.328 -0.029 0.000 1.064 55 H CA 0.920 56.863 56.048 -0.176 0.000 1.330 55 H CB -0.080 29.658 29.762 -0.041 0.000 1.395 55 H HN 0.367 nan 8.280 nan 0.000 0.541 56 D N 0.668 121.177 120.400 0.182 0.000 2.091 56 D HA -0.067 4.579 4.640 0.009 0.000 0.199 56 D C 2.365 178.767 176.300 0.170 0.000 0.980 56 D CA 1.180 55.283 54.000 0.172 0.000 0.831 56 D CB -0.141 40.761 40.800 0.170 0.000 0.987 56 D HN 0.263 nan 8.370 nan 0.000 0.460 57 A N 0.139 123.068 122.820 0.182 0.000 1.933 57 A HA -0.096 4.230 4.320 0.009 0.000 0.218 57 A C 2.193 179.898 177.584 0.201 0.000 1.175 57 A CA 1.040 53.195 52.037 0.197 0.000 0.628 57 A CB -0.777 18.360 19.000 0.230 0.000 0.814 57 A HN 0.364 nan 8.150 nan 0.000 0.444 58 I N 0.365 121.025 120.570 0.149 0.000 3.083 58 I HA -0.013 4.163 4.170 0.009 0.000 0.273 58 I C 1.556 177.736 176.117 0.104 0.000 1.297 58 I CA 0.269 61.646 61.300 0.129 0.000 1.452 58 I CB -0.521 37.407 38.000 -0.120 0.000 1.078 58 I HN 0.181 nan 8.210 nan 0.000 0.484 59 G N 0.688 109.547 108.800 0.099 0.000 3.101 59 G HA2 0.238 4.203 3.960 0.009 0.000 0.272 59 G HA3 0.238 4.203 3.960 0.009 0.000 0.272 59 G C -0.771 174.208 174.900 0.131 0.000 0.801 59 G CA -0.075 45.069 45.100 0.073 0.000 1.978 59 G HN 0.159 nan 8.290 nan 0.000 0.591 60 F N 1.361 121.271 119.950 -0.068 0.000 2.605 60 F HA 0.605 5.137 4.527 0.009 0.000 0.320 60 F C -0.805 174.939 175.800 -0.095 0.000 1.159 60 F CA -1.234 56.707 58.000 -0.099 0.000 0.999 60 F CB 2.272 41.252 39.000 -0.034 0.000 1.258 60 F HN 0.081 nan 8.300 nan 0.000 0.464 61 S N 7.729 122.992 115.700 -0.729 0.000 2.571 61 S HA 0.424 4.900 4.470 0.009 0.000 0.238 61 S C -2.449 171.792 174.600 -0.597 0.000 1.153 61 S CA -1.107 56.762 58.200 -0.552 0.000 1.141 61 S CB 1.289 64.308 63.200 -0.301 0.000 1.133 61 S HN 0.442 nan 8.310 nan 0.000 0.464 62 P HA -0.049 nan 4.420 nan 0.000 0.216 62 P C 1.487 178.648 177.300 -0.231 0.000 1.150 62 P CA 1.369 64.231 63.100 -0.395 0.000 0.837 62 P CB 0.171 31.713 31.700 -0.264 0.000 0.786 63 A N -0.763 121.943 122.820 -0.190 0.000 1.902 63 A HA -0.176 4.150 4.320 0.009 0.000 0.217 63 A C 2.223 179.735 177.584 -0.120 0.000 1.181 63 A CA 1.388 53.351 52.037 -0.123 0.000 0.623 63 A CB -1.614 17.329 19.000 -0.094 0.000 0.818 63 A HN 0.122 nan 8.150 nan 0.000 0.443 64 L N -0.766 120.364 121.223 -0.155 0.000 2.056 64 L HA -0.161 4.184 4.340 0.009 0.000 0.207 64 L C 2.838 179.641 176.870 -0.112 0.000 1.078 64 L CA 1.816 56.578 54.840 -0.131 0.000 0.749 64 L CB -0.713 41.248 42.059 -0.165 0.000 0.901 64 L HN 0.390 nan 8.230 nan 0.000 0.433 65 T N -0.160 114.303 114.554 -0.151 0.000 2.684 65 T HA -0.226 4.129 4.350 0.009 0.000 0.267 65 T C 1.922 176.584 174.700 -0.064 0.000 1.036 65 T CA 1.417 63.456 62.100 -0.101 0.000 1.148 65 T CB -0.314 68.473 68.868 -0.135 0.000 0.863 65 T HN 0.468 nan 8.240 nan 0.000 0.436 66 A N 1.326 124.102 122.820 -0.075 0.000 1.972 66 A HA 0.183 4.509 4.320 0.009 0.000 0.219 66 A C 2.475 180.037 177.584 -0.038 0.000 1.169 66 A CA 1.651 53.658 52.037 -0.050 0.000 0.635 66 A CB -0.856 18.113 19.000 -0.053 0.000 0.810 66 A HN 0.523 nan 8.150 nan 0.000 0.446 67 A N -1.882 120.912 122.820 -0.043 0.000 2.235 67 A HA 0.396 4.722 4.320 0.009 0.000 0.208 67 A C 1.726 179.298 177.584 -0.020 0.000 1.172 67 A CA 1.257 53.275 52.037 -0.032 0.000 0.786 67 A CB -0.868 18.110 19.000 -0.037 0.000 0.804 67 A HN 1.899 nan 8.150 nan 0.000 0.479 68 G N -1.840 106.950 108.800 -0.017 0.000 2.134 68 G HA2 -0.151 3.814 3.960 0.009 0.000 0.209 68 G HA3 -0.151 3.814 3.960 0.009 0.000 0.209 68 G C -0.185 174.722 174.900 0.012 0.000 0.993 68 G CA 0.177 45.276 45.100 -0.002 0.000 0.669 68 G HN 0.481 nan 8.290 nan 0.000 0.519 69 Q N -0.996 118.810 119.800 0.009 0.000 2.399 69 Q HA 0.620 4.965 4.340 0.009 0.000 0.276 69 Q C -0.530 175.514 176.000 0.074 0.000 1.098 69 Q CA -1.148 54.677 55.803 0.037 0.000 0.827 69 Q CB 1.640 30.383 28.738 0.007 0.000 1.386 69 Q HN 0.320 nan 8.270 nan 0.000 0.443 70 F N 0.838 120.764 119.950 -0.040 0.000 2.504 70 F HA 0.331 4.865 4.527 0.011 0.000 0.369 70 F C 1.069 176.836 175.800 -0.055 0.000 1.082 70 F CA 0.062 58.038 58.000 -0.041 0.000 1.216 70 F CB 0.695 39.679 39.000 -0.026 0.000 1.108 70 F HN 0.634 nan 8.300 nan 0.000 0.554 71 G N 3.212 111.630 108.800 -0.638 0.000 2.939 71 G HA2 0.424 4.390 3.960 0.009 0.000 0.210 71 G HA3 0.424 4.390 3.960 0.009 0.000 0.210 71 G C 0.497 174.915 174.900 -0.804 0.000 1.160 71 G CA 0.255 44.980 45.100 -0.625 0.000 0.770 71 G HN 1.420 nan 8.290 nan 0.000 0.543 72 G N -1.902 105.952 108.800 -1.576 0.000 2.650 72 G HA2 0.345 4.311 3.960 0.009 0.000 0.686 72 G HA3 0.345 4.311 3.960 0.009 0.000 0.686 72 G C 0.492 175.227 174.900 -0.275 0.000 1.205 72 G CA -0.228 44.349 45.100 -0.872 0.000 0.781 72 G HN 0.915 nan 8.290 nan 0.000 0.648 73 G N 0.012 108.873 108.800 0.101 0.000 3.371 73 G HA2 0.640 4.606 3.960 0.009 0.000 0.248 73 G HA3 0.640 4.606 3.960 0.009 0.000 0.248 73 G C 1.582 176.531 174.900 0.082 0.000 1.161 73 G CA 1.581 46.774 45.100 0.155 0.000 0.796 73 G HN 2.579 nan 8.290 nan 0.000 0.539 74 G N 0.309 109.217 108.800 0.179 0.000 2.556 74 G HA2 0.064 4.030 3.960 0.009 0.000 0.283 74 G HA3 0.064 4.030 3.960 0.009 0.000 0.283 74 G C 0.918 175.937 174.900 0.199 0.000 1.177 74 G CA 0.228 45.385 45.100 0.096 0.000 0.978 74 G HN 1.378 nan 8.290 nan 0.000 0.554 75 A N 1.131 124.115 122.820 0.274 0.000 3.077 75 A HA 0.495 4.820 4.320 0.009 0.000 0.255 75 A C 1.188 179.054 177.584 0.470 0.000 1.728 75 A CA 1.302 53.530 52.037 0.319 0.000 1.383 75 A CB -0.663 18.470 19.000 0.222 0.000 1.097 75 A HN 0.991 nan 8.150 nan 0.000 0.634 76 D N -0.920 119.742 120.400 0.437 0.000 2.369 76 D HA 0.223 4.869 4.640 0.009 0.000 0.211 76 D C 1.108 177.616 176.300 0.347 0.000 1.077 76 D CA 0.501 54.784 54.000 0.472 0.000 0.842 76 D CB -0.313 40.724 40.800 0.397 0.000 0.947 76 D HN 0.731 nan 8.370 nan 0.000 0.509 77 G N 0.828 109.803 108.800 0.291 0.000 2.155 77 G HA2 -0.383 3.582 3.960 0.009 0.000 0.257 77 G HA3 -0.383 3.582 3.960 0.009 0.000 0.257 77 G C 1.224 176.272 174.900 0.248 0.000 0.983 77 G CA 0.992 46.259 45.100 0.279 0.000 0.676 77 G HN 0.661 nan 8.290 nan 0.000 0.528 78 S N -0.414 115.446 115.700 0.267 0.000 2.419 78 S HA -0.038 4.438 4.470 0.009 0.000 0.235 78 S C 2.213 176.929 174.600 0.195 0.000 1.019 78 S CA 1.355 59.735 58.200 0.300 0.000 0.982 78 S CB -0.177 63.223 63.200 0.333 0.000 0.789 78 S HN 0.962 nan 8.310 nan 0.000 0.490 79 I N 0.389 121.039 120.570 0.132 0.000 2.567 79 I HA -0.072 4.104 4.170 0.009 0.000 0.257 79 I C 1.848 177.947 176.117 -0.030 0.000 1.184 79 I CA 1.218 62.557 61.300 0.064 0.000 1.451 79 I CB -0.024 38.026 38.000 0.085 0.000 1.089 79 I HN 0.356 nan 8.210 nan 0.000 0.441 80 I N -0.119 120.389 120.570 -0.104 0.000 2.685 80 I HA -0.027 4.149 4.170 0.009 0.000 0.251 80 I C 2.639 178.545 176.117 -0.352 0.000 1.102 80 I CA 0.858 61.957 61.300 -0.336 0.000 1.442 80 I CB -0.553 37.010 38.000 -0.729 0.000 1.194 80 I HN 0.098 nan 8.210 nan 0.000 0.448 81 A N 0.193 122.873 122.820 -0.235 0.000 1.940 81 A HA -0.187 4.139 4.320 0.009 0.000 0.219 81 A C 1.444 178.775 177.584 -0.422 0.000 1.176 81 A CA 1.560 53.478 52.037 -0.198 0.000 0.631 81 A CB -0.611 18.348 19.000 -0.068 0.000 0.814 81 A HN 0.493 nan 8.150 nan 0.000 0.446 82 H N -0.571 118.508 119.070 0.014 0.000 2.528 82 H HA 0.203 4.764 4.556 0.009 0.000 0.256 82 H C 1.498 176.788 175.328 -0.063 0.000 1.204 82 H CA 0.512 56.556 56.048 -0.006 0.000 0.955 82 H CB 0.056 29.834 29.762 0.026 0.000 1.817 82 H HN 0.642 nan 8.280 nan 0.000 0.579 83 S N 0.410 116.089 115.700 -0.035 0.000 2.399 83 S HA -0.245 4.231 4.470 0.009 0.000 0.231 83 S C 1.765 176.318 174.600 -0.079 0.000 1.022 83 S CA 1.369 59.526 58.200 -0.072 0.000 0.983 83 S CB -0.458 62.686 63.200 -0.093 0.000 0.803 83 S HN 0.724 nan 8.310 nan 0.000 0.480 84 N N 1.582 120.254 118.700 -0.046 0.000 2.205 84 N HA -0.095 4.650 4.740 0.009 0.000 0.186 84 N C 1.771 177.233 175.510 -0.080 0.000 1.015 84 N CA 1.528 54.551 53.050 -0.044 0.000 0.862 84 N CB -0.476 38.005 38.487 -0.010 0.000 0.986 84 N HN 0.497 nan 8.380 nan 0.000 0.429 85 I N 0.478 120.987 120.570 -0.101 0.000 2.512 85 I HA -0.049 4.127 4.170 0.009 0.000 0.247 85 I C 2.191 177.975 176.117 -0.554 0.000 1.094 85 I CA 0.555 61.734 61.300 -0.202 0.000 1.427 85 I CB -0.217 37.720 38.000 -0.104 0.000 1.149 85 I HN 0.112 nan 8.210 nan 0.000 0.438 86 E N 0.847 120.714 120.200 -0.555 0.000 2.153 86 E HA -0.201 4.154 4.350 0.009 0.000 0.194 86 E C 1.949 178.187 176.600 -0.602 0.000 0.988 86 E CA 1.055 56.920 56.400 -0.893 0.000 0.811 86 E CB -0.032 29.488 29.700 -0.301 0.000 0.746 86 E HN 0.241 nan 8.360 nan 0.000 0.466 87 L N 0.313 121.362 121.223 -0.289 0.000 2.456 87 L HA -0.057 4.288 4.340 0.009 0.000 0.224 87 L C 2.032 178.834 176.870 -0.113 0.000 1.148 87 L CA 0.905 55.666 54.840 -0.132 0.000 0.825 87 L CB -0.454 41.560 42.059 -0.074 0.000 0.937 87 L HN 0.042 nan 8.230 nan 0.000 0.450 88 A N -1.500 121.195 122.820 -0.209 0.000 2.067 88 A HA 0.004 4.330 4.320 0.009 0.000 0.217 88 A C 0.661 178.291 177.584 0.077 0.000 1.156 88 A CA 0.015 52.006 52.037 -0.076 0.000 0.683 88 A CB -0.491 18.462 19.000 -0.079 0.000 0.808 88 A HN 0.152 nan 8.150 nan 0.000 0.455 89 F N 0.009 119.968 119.950 0.015 0.000 2.538 89 F HA 0.261 4.793 4.527 0.008 0.000 0.371 89 F C -1.394 174.408 175.800 0.004 0.000 1.087 89 F CA -2.095 55.906 58.000 0.001 0.000 1.250 89 F CB -0.109 38.882 39.000 -0.014 0.000 1.110 89 F HN 0.010 nan 8.300 nan 0.000 0.570 90 P HA -0.161 nan 4.420 nan 0.000 0.219 90 P C 1.241 178.600 177.300 0.098 0.000 1.146 90 P CA 1.888 65.048 63.100 0.100 0.000 0.808 90 P CB 0.184 31.915 31.700 0.051 0.000 0.779 91 A N -0.797 122.081 122.820 0.096 0.000 2.119 91 A HA -0.091 4.234 4.320 0.009 0.000 0.217 91 A C 1.640 179.321 177.584 0.163 0.000 1.153 91 A CA 1.186 53.259 52.037 0.060 0.000 0.692 91 A CB -0.803 18.140 19.000 -0.096 0.000 0.799 91 A HN 0.133 nan 8.150 nan 0.000 0.458 92 N N 0.493 119.312 118.700 0.197 0.000 2.279 92 N HA 0.133 4.878 4.740 0.009 0.000 0.226 92 N C 0.600 176.197 175.510 0.146 0.000 1.126 92 N CA 0.456 53.646 53.050 0.234 0.000 0.846 92 N CB 0.391 39.000 38.487 0.203 0.000 1.050 92 N HN 0.378 nan 8.380 nan 0.000 0.502 93 G N -0.869 108.005 108.800 0.123 0.000 2.544 93 G HA2 0.360 4.325 3.960 0.009 0.000 0.242 93 G HA3 0.360 4.325 3.960 0.009 0.000 0.242 93 G C 1.008 175.953 174.900 0.074 0.000 1.247 93 G CA 0.284 45.434 45.100 0.083 0.000 0.840 93 G HN 0.246 nan 8.290 nan 0.000 0.578 94 G N -0.075 108.760 108.800 0.058 0.000 2.179 94 G HA2 -0.241 3.725 3.960 0.009 0.000 0.257 94 G HA3 -0.241 3.725 3.960 0.009 0.000 0.257 94 G C 0.733 175.660 174.900 0.044 0.000 1.010 94 G CA 0.612 45.744 45.100 0.053 0.000 0.736 94 G HN 0.775 nan 8.290 nan 0.000 0.513 95 L N -0.580 120.670 121.223 0.044 0.000 2.817 95 L HA 0.125 4.471 4.340 0.009 0.000 0.248 95 L C 2.588 179.475 176.870 0.030 0.000 1.133 95 L CA 0.704 55.568 54.840 0.040 0.000 0.935 95 L CB -0.186 41.903 42.059 0.049 0.000 1.266 95 L HN 0.212 nan 8.230 nan 0.000 0.535 96 T N 0.022 114.589 114.554 0.021 0.000 2.570 96 T HA -0.230 4.126 4.350 0.009 0.000 0.266 96 T C 1.347 176.053 174.700 0.010 0.000 1.071 96 T CA 1.995 64.100 62.100 0.008 0.000 1.172 96 T CB -0.174 68.697 68.868 0.005 0.000 0.864 96 T HN 0.288 nan 8.240 nan 0.000 0.421 97 D N 0.673 121.081 120.400 0.014 0.000 2.182 97 D HA -0.069 4.576 4.640 0.009 0.000 0.201 97 D C 2.299 178.619 176.300 0.033 0.000 0.986 97 D CA 1.252 55.260 54.000 0.013 0.000 0.847 97 D CB -0.451 40.351 40.800 0.003 0.000 0.942 97 D HN 0.391 nan 8.370 nan 0.000 0.467 98 T N 0.478 115.062 114.554 0.049 0.000 2.812 98 T HA -0.063 4.293 4.350 0.009 0.000 0.264 98 T C 2.311 177.092 174.700 0.134 0.000 1.042 98 T CA 0.443 62.618 62.100 0.124 0.000 1.140 98 T CB -0.242 68.704 68.868 0.131 0.000 0.870 98 T HN -0.028 nan 8.240 nan 0.000 0.445 99 V N 1.742 121.687 119.914 0.052 0.000 2.343 99 V HA -0.133 3.992 4.120 0.009 0.000 0.247 99 V C 2.707 178.779 176.094 -0.037 0.000 1.051 99 V CA 1.549 63.842 62.300 -0.012 0.000 1.036 99 V CB -0.468 31.331 31.823 -0.039 0.000 0.654 99 V HN 0.396 nan 8.190 nan 0.000 0.451 100 E N 0.139 120.333 120.200 -0.010 0.000 2.106 100 E HA -0.131 4.225 4.350 0.009 0.000 0.192 100 E C 2.328 178.940 176.600 0.020 0.000 0.984 100 E CA 1.403 57.795 56.400 -0.013 0.000 0.806 100 E CB -0.450 29.248 29.700 -0.004 0.000 0.750 100 E HN 0.580 nan 8.360 nan 0.000 0.458 101 A N 0.911 123.775 122.820 0.073 0.000 1.930 101 A HA -0.092 4.234 4.320 0.009 0.000 0.217 101 A C 2.349 179.999 177.584 0.111 0.000 1.175 101 A CA 0.873 52.989 52.037 0.132 0.000 0.627 101 A CB -0.576 18.567 19.000 0.239 0.000 0.815 101 A HN 0.177 nan 8.150 nan 0.000 0.443 102 L N -1.092 120.164 121.223 0.055 0.000 2.156 102 L HA -0.115 4.231 4.340 0.009 0.000 0.208 102 L C 2.747 179.620 176.870 0.005 0.000 1.095 102 L CA 1.305 56.113 54.840 -0.053 0.000 0.770 102 L CB -0.429 41.561 42.059 -0.114 0.000 0.914 102 L HN 0.455 nan 8.230 nan 0.000 0.439 103 R N 0.596 121.062 120.500 -0.056 0.000 2.091 103 R HA -0.211 4.135 4.340 0.009 0.000 0.238 103 R C 2.290 178.676 176.300 0.143 0.000 1.136 103 R CA 1.613 57.680 56.100 -0.054 0.000 0.959 103 R CB -0.232 29.980 30.300 -0.147 0.000 0.856 103 R HN 0.340 nan 8.270 nan 0.000 0.437 104 A N 0.330 123.198 122.820 0.081 0.000 1.902 104 A HA -0.109 4.216 4.320 0.009 0.000 0.217 104 A C 2.299 179.935 177.584 0.087 0.000 1.181 104 A CA 1.649 53.730 52.037 0.075 0.000 0.623 104 A CB -0.570 18.459 19.000 0.050 0.000 0.818 104 A HN 0.236 nan 8.150 nan 0.000 0.443 105 V N -0.061 119.920 119.914 0.111 0.000 2.295 105 V HA -0.196 3.930 4.120 0.009 0.000 0.246 105 V C 2.818 179.029 176.094 0.195 0.000 1.049 105 V CA 2.024 64.419 62.300 0.159 0.000 1.024 105 V CB -1.492 30.406 31.823 0.126 0.000 0.648 105 V HN 0.615 nan 8.190 nan 0.000 0.447 106 G N -0.238 108.697 108.800 0.225 0.000 2.418 106 G HA2 -0.205 3.761 3.960 0.009 0.000 0.217 106 G HA3 -0.205 3.761 3.960 0.009 0.000 0.217 106 G C 1.579 176.503 174.900 0.039 0.000 1.158 106 G CA 0.998 46.208 45.100 0.184 0.000 0.771 106 G HN 0.488 nan 8.290 nan 0.000 0.545 107 I N 1.059 121.687 120.570 0.097 0.000 2.252 107 I HA -0.143 4.033 4.170 0.009 0.000 0.245 107 I C 2.299 178.381 176.117 -0.059 0.000 1.102 107 I CA 0.773 62.077 61.300 0.008 0.000 1.385 107 I CB -0.203 37.835 38.000 0.062 0.000 1.064 107 I HN 0.075 nan 8.210 nan 0.000 0.414 108 N N -0.055 118.592 118.700 -0.089 0.000 2.309 108 N HA -0.141 4.605 4.740 0.009 0.000 0.182 108 N C 1.541 176.833 175.510 -0.364 0.000 1.018 108 N CA 1.185 54.095 53.050 -0.233 0.000 0.876 108 N CB -0.285 38.016 38.487 -0.310 0.000 0.972 108 N HN 0.474 nan 8.380 nan 0.000 0.434 109 H N -0.888 118.118 119.070 -0.107 0.000 2.586 109 H HA 0.230 4.792 4.556 0.010 0.000 0.273 109 H C 0.816 176.013 175.328 -0.218 0.000 0.997 109 H CA 0.526 56.470 56.048 -0.174 0.000 1.177 109 H CB 0.494 30.116 29.762 -0.234 0.000 1.471 109 H HN 0.193 nan 8.280 nan 0.000 0.538 110 G N 1.968 110.706 108.800 -0.103 0.000 2.249 110 G HA2 -0.269 3.697 3.960 0.009 0.000 0.273 110 G HA3 -0.269 3.697 3.960 0.009 0.000 0.273 110 G C 0.458 175.244 174.900 -0.191 0.000 1.036 110 G CA 0.606 45.620 45.100 -0.143 0.000 0.824 110 G HN 0.396 nan 8.290 nan 0.000 0.504 111 V N -1.962 117.822 119.914 -0.217 0.000 2.732 111 V HA 0.924 5.050 4.120 0.009 0.000 0.310 111 V C 0.774 176.755 176.094 -0.188 0.000 1.053 111 V CA -0.315 61.849 62.300 -0.226 0.000 0.957 111 V CB 1.637 33.225 31.823 -0.392 0.000 1.018 111 V HN 1.385 nan 8.190 nan 0.000 0.452 112 S N 2.321 117.964 115.700 -0.096 0.000 2.579 112 S HA 0.316 4.792 4.470 0.009 0.000 0.275 112 S C 0.485 175.068 174.600 -0.028 0.000 1.345 112 S CA -0.152 57.960 58.200 -0.147 0.000 1.031 112 S CB 0.264 63.450 63.200 -0.023 0.000 0.892 112 S HN 0.600 nan 8.310 nan 0.000 0.529 113 F N 1.784 121.790 119.950 0.094 0.000 2.293 113 F HA 0.172 4.704 4.527 0.008 0.000 0.300 113 F C 2.572 178.441 175.800 0.115 0.000 1.086 113 F CA 0.678 58.736 58.000 0.096 0.000 1.375 113 F CB -1.378 37.663 39.000 0.070 0.000 1.045 113 F HN 0.800 nan 8.300 nan 0.000 0.516 114 G N -0.175 108.787 108.800 0.270 0.000 2.421 114 G HA2 -0.225 3.740 3.960 0.009 0.000 0.216 114 G HA3 -0.225 3.740 3.960 0.009 0.000 0.216 114 G C 1.429 176.407 174.900 0.130 0.000 1.171 114 G CA 1.053 46.261 45.100 0.179 0.000 0.775 114 G HN 0.206 nan 8.290 nan 0.000 0.543 115 D N 0.051 120.536 120.400 0.143 0.000 2.097 115 D HA -0.081 4.564 4.640 0.009 0.000 0.197 115 D C 2.411 178.912 176.300 0.335 0.000 0.984 115 D CA 0.522 54.642 54.000 0.200 0.000 0.826 115 D CB -0.434 40.561 40.800 0.325 0.000 0.973 115 D HN 0.204 nan 8.370 nan 0.000 0.460 116 L N 0.978 122.453 121.223 0.421 0.000 2.013 116 L HA -0.154 4.191 4.340 0.009 0.000 0.212 116 L C 2.150 179.170 176.870 0.250 0.000 1.073 116 L CA 1.468 56.554 54.840 0.410 0.000 0.753 116 L CB -0.575 41.703 42.059 0.364 0.000 0.890 116 L HN 0.024 nan 8.230 nan 0.000 0.432 117 I N -0.824 119.866 120.570 0.200 0.000 2.163 117 I HA -0.321 3.855 4.170 0.009 0.000 0.243 117 I C 2.519 178.697 176.117 0.101 0.000 1.085 117 I CA 1.135 62.509 61.300 0.123 0.000 1.347 117 I CB -0.464 37.614 38.000 0.129 0.000 1.044 117 I HN 0.402 nan 8.210 nan 0.000 0.408 118 Q N -0.081 119.800 119.800 0.135 0.000 2.124 118 Q HA -0.214 4.132 4.340 0.009 0.000 0.202 118 Q C 2.125 178.160 176.000 0.058 0.000 0.977 118 Q CA 1.776 57.654 55.803 0.125 0.000 0.850 118 Q CB -0.578 28.262 28.738 0.171 0.000 0.901 118 Q HN 0.520 nan 8.270 nan 0.000 0.429 119 F N 0.957 120.778 119.950 -0.215 0.000 2.163 119 F HA -0.088 4.446 4.527 0.011 0.000 0.297 119 F C 2.140 177.718 175.800 -0.371 0.000 1.094 119 F CA 1.227 58.775 58.000 -0.752 0.000 1.290 119 F CB -0.095 38.217 39.000 -1.147 0.000 1.017 119 F HN 0.051 nan 8.300 nan 0.000 0.483 120 A N -0.572 122.185 122.820 -0.103 0.000 2.019 120 A HA -0.145 4.181 4.320 0.009 0.000 0.219 120 A C 2.107 179.654 177.584 -0.062 0.000 1.164 120 A CA 2.135 54.116 52.037 -0.093 0.000 0.644 120 A CB -1.305 17.630 19.000 -0.109 0.000 0.805 120 A HN 0.445 nan 8.150 nan 0.000 0.449 121 T N 0.102 114.607 114.554 -0.082 0.000 2.770 121 T HA 0.046 4.401 4.350 0.009 0.000 0.263 121 T C 2.300 176.904 174.700 -0.161 0.000 1.039 121 T CA 1.453 63.517 62.100 -0.059 0.000 1.142 121 T CB -0.439 68.416 68.868 -0.021 0.000 0.868 121 T HN 0.583 nan 8.240 nan 0.000 0.435 122 A N 1.049 123.713 122.820 -0.259 0.000 1.877 122 A HA -0.067 4.259 4.320 0.009 0.000 0.216 122 A C 2.586 179.940 177.584 -0.383 0.000 1.186 122 A CA 1.482 53.331 52.037 -0.313 0.000 0.620 122 A CB -1.104 17.671 19.000 -0.375 0.000 0.822 122 A HN 0.338 nan 8.150 nan 0.000 0.443 123 V N -0.094 119.503 119.914 -0.528 0.000 2.295 123 V HA -0.173 3.953 4.120 0.009 0.000 0.246 123 V C 2.832 178.682 176.094 -0.405 0.000 1.049 123 V CA 1.975 63.993 62.300 -0.470 0.000 1.024 123 V CB -1.460 30.055 31.823 -0.513 0.000 0.648 123 V HN 0.624 nan 8.190 nan 0.000 0.447 124 G N -0.774 107.785 108.800 -0.401 0.000 2.442 124 G HA2 -0.265 3.701 3.960 0.009 0.000 0.219 124 G HA3 -0.265 3.701 3.960 0.009 0.000 0.219 124 G C 1.583 176.221 174.900 -0.437 0.000 1.141 124 G CA 0.997 45.688 45.100 -0.682 0.000 0.763 124 G HN 0.433 nan 8.290 nan 0.000 0.554 125 M N 1.657 121.079 119.600 -0.297 0.000 2.394 125 M HA -0.035 4.451 4.480 0.009 0.000 0.264 125 M C 2.796 178.943 176.300 -0.255 0.000 1.073 125 M CA 1.308 56.447 55.300 -0.269 0.000 1.111 125 M CB -0.094 32.343 32.600 -0.271 0.000 1.401 125 M HN 0.406 nan 8.290 nan 0.000 0.448 126 S N -0.132 115.416 115.700 -0.254 0.000 2.507 126 S HA -0.069 4.407 4.470 0.009 0.000 0.235 126 S C 1.100 175.593 174.600 -0.177 0.000 0.988 126 S CA 0.951 59.032 58.200 -0.199 0.000 0.944 126 S CB -0.821 62.264 63.200 -0.192 0.000 0.762 126 S HN 0.574 nan 8.310 nan 0.000 0.526 127 N N -0.054 118.511 118.700 -0.225 0.000 2.412 127 N HA 0.160 4.905 4.740 0.009 0.000 0.184 127 N C -0.654 174.775 175.510 -0.136 0.000 1.101 127 N CA 0.124 53.060 53.050 -0.189 0.000 0.881 127 N CB 0.149 38.470 38.487 -0.277 0.000 0.969 127 N HN 0.361 nan 8.380 nan 0.000 0.459 128 c N 1.895 120.414 118.600 -0.135 0.000 2.298 128 c HA 0.398 4.973 4.570 0.009 0.000 0.323 128 c C -2.282 171.779 174.090 -0.047 0.000 1.284 128 c CA -2.010 54.270 56.329 -0.081 0.000 1.577 128 c CB 1.158 43.622 42.510 -0.078 0.000 2.249 128 c HN 0.131 nan 8.230 nan 0.000 0.497 129 P HA 0.199 nan 4.420 nan 0.000 0.264 129 P C 1.004 178.332 177.300 0.046 0.000 1.183 129 P CA 1.944 65.046 63.100 0.003 0.000 0.763 129 P CB 0.311 32.013 31.700 0.004 0.000 0.807 130 G N 1.619 110.449 108.800 0.050 0.000 2.217 130 G HA2 -0.237 3.729 3.960 0.009 0.000 0.246 130 G HA3 -0.237 3.729 3.960 0.009 0.000 0.246 130 G C 0.323 175.333 174.900 0.185 0.000 0.990 130 G CA -0.011 45.156 45.100 0.112 0.000 0.627 130 G HN 0.574 nan 8.290 nan 0.000 0.522 131 S N 3.177 118.899 115.700 0.036 0.000 2.564 131 S HA 0.521 4.997 4.470 0.009 0.000 0.278 131 S C -1.203 173.317 174.600 -0.133 0.000 1.333 131 S CA -0.289 57.783 58.200 -0.214 0.000 1.048 131 S CB 1.667 64.655 63.200 -0.353 0.000 0.900 131 S HN 0.528 nan 8.310 nan 0.000 0.505 132 P HA 0.275 nan 4.420 nan 0.000 0.277 132 P C -0.836 176.413 177.300 -0.085 0.000 1.271 132 P CA -0.756 62.316 63.100 -0.046 0.000 0.795 132 P CB 0.707 32.425 31.700 0.029 0.000 1.101 133 R N 0.666 121.133 120.500 -0.053 0.000 2.204 133 R HA 0.356 4.702 4.340 0.009 0.000 0.341 133 R C -0.020 176.244 176.300 -0.060 0.000 1.035 133 R CA -0.473 55.586 56.100 -0.068 0.000 0.887 133 R CB -0.490 29.781 30.300 -0.049 0.000 1.114 133 R HN 0.432 nan 8.270 nan 0.000 0.473 134 L N 2.914 124.087 121.223 -0.083 0.000 2.426 134 L HA 0.122 4.467 4.340 0.009 0.000 0.271 134 L C 0.904 177.747 176.870 -0.045 0.000 1.169 134 L CA 0.157 54.955 54.840 -0.071 0.000 0.836 134 L CB 0.663 42.666 42.059 -0.093 0.000 1.112 134 L HN 0.606 nan 8.230 nan 0.000 0.465 135 E N 2.241 122.423 120.200 -0.029 0.000 2.383 135 E HA 0.106 4.462 4.350 0.009 0.000 0.264 135 E C -1.510 175.121 176.600 0.053 0.000 1.050 135 E CA -0.405 55.991 56.400 -0.006 0.000 0.896 135 E CB 0.862 30.543 29.700 -0.031 0.000 0.982 135 E HN 0.353 nan 8.360 nan 0.000 0.424 136 F N 5.348 125.218 119.950 -0.134 0.000 2.579 136 F HA 0.383 4.913 4.527 0.005 0.000 0.325 136 F C -1.792 173.894 175.800 -0.190 0.000 1.162 136 F CA -0.827 57.069 58.000 -0.174 0.000 0.946 136 F CB 0.750 39.639 39.000 -0.185 0.000 1.211 136 F HN 0.342 nan 8.300 nan 0.000 0.447 137 L N 4.932 125.654 121.223 -0.836 0.000 2.334 137 L HA 0.655 5.001 4.340 0.009 0.000 0.276 137 L C 0.005 176.208 176.870 -1.111 0.000 1.014 137 L CA -0.810 53.563 54.840 -0.777 0.000 0.815 137 L CB 2.118 43.933 42.059 -0.406 0.000 1.268 137 L HN 0.618 nan 8.230 nan 0.000 0.428 138 T N 0.163 114.243 114.554 -0.789 0.000 2.908 138 T HA 0.691 5.047 4.350 0.009 0.000 0.290 138 T C 0.359 174.913 174.700 -0.243 0.000 1.034 138 T CA 0.410 62.190 62.100 -0.534 0.000 1.010 138 T CB 1.672 70.348 68.868 -0.321 0.000 1.068 138 T HN 0.900 nan 8.240 nan 0.000 0.481 139 G N 2.652 111.369 108.800 -0.138 0.000 2.273 139 G HA2 -0.106 3.859 3.960 0.009 0.000 0.162 139 G HA3 -0.106 3.859 3.960 0.009 0.000 0.162 139 G C 0.002 174.832 174.900 -0.116 0.000 1.006 139 G CA -0.635 44.410 45.100 -0.092 0.000 0.704 139 G HN 0.803 nan 8.290 nan 0.000 0.487 140 R N 1.460 121.819 120.500 -0.235 0.000 2.489 140 R HA 0.435 4.781 4.340 0.009 0.000 0.287 140 R C 1.029 177.316 176.300 -0.022 0.000 1.053 140 R CA 0.585 56.477 56.100 -0.346 0.000 1.036 140 R CB 0.890 30.748 30.300 -0.736 0.000 0.966 140 R HN 0.257 nan 8.270 nan 0.000 0.432 141 S N 1.217 117.021 115.700 0.174 0.000 2.554 141 S HA -0.106 4.369 4.470 0.009 0.000 0.290 141 S C 1.371 176.053 174.600 0.137 0.000 1.309 141 S CA 0.104 58.403 58.200 0.164 0.000 1.047 141 S CB 0.903 64.233 63.200 0.216 0.000 0.828 141 S HN 0.672 nan 8.310 nan 0.000 0.509 142 S N 2.352 118.091 115.700 0.066 0.000 2.527 142 S HA 0.084 4.560 4.470 0.009 0.000 0.222 142 S C 0.670 175.309 174.600 0.066 0.000 0.985 142 S CA 0.411 58.622 58.200 0.018 0.000 0.921 142 S CB -0.446 62.712 63.200 -0.070 0.000 0.772 142 S HN 0.880 nan 8.310 nan 0.000 0.529 143 S N 1.256 117.018 115.700 0.102 0.000 2.585 143 S HA 0.727 5.203 4.470 0.009 0.000 0.277 143 S C -0.257 174.455 174.600 0.186 0.000 1.241 143 S CA -0.249 58.025 58.200 0.124 0.000 1.041 143 S CB 1.598 64.853 63.200 0.091 0.000 0.987 143 S HN 0.516 nan 8.310 nan 0.000 0.512 144 S N 1.551 117.396 115.700 0.241 0.000 2.615 144 S HA 0.535 5.011 4.470 0.009 0.000 0.269 144 S C -1.625 173.172 174.600 0.329 0.000 1.161 144 S CA -1.054 57.319 58.200 0.289 0.000 0.817 144 S CB 1.101 64.509 63.200 0.346 0.000 1.131 144 S HN 0.814 nan 8.310 nan 0.000 0.467 145 Q N 0.931 120.838 119.800 0.179 0.000 2.301 145 Q HA 0.556 4.901 4.340 0.009 0.000 0.267 145 Q C -2.664 173.312 176.000 -0.040 0.000 1.035 145 Q CA -2.563 53.184 55.803 -0.094 0.000 0.856 145 Q CB 1.905 30.471 28.738 -0.288 0.000 1.337 145 Q HN 0.522 nan 8.270 nan 0.000 0.450 146 P HA -0.081 nan 4.420 nan 0.000 0.269 146 P C -0.356 177.074 177.300 0.217 0.000 1.209 146 P CA 0.139 63.202 63.100 -0.062 0.000 0.776 146 P CB 0.871 32.482 31.700 -0.148 0.000 0.876 147 S N 3.401 119.249 115.700 0.247 0.000 2.572 147 S HA 0.268 4.743 4.470 0.009 0.000 0.279 147 S C -2.135 172.612 174.600 0.244 0.000 1.341 147 S CA -0.996 57.343 58.200 0.232 0.000 1.043 147 S CB -0.691 62.648 63.200 0.232 0.000 0.887 147 S HN 0.245 nan 8.310 nan 0.000 0.516 148 P HA 0.291 nan 4.420 nan 0.000 0.272 148 P C -2.308 174.941 177.300 -0.086 0.000 1.230 148 P CA -1.172 61.953 63.100 0.041 0.000 0.788 148 P CB 0.067 31.731 31.700 -0.059 0.000 0.949 149 P HA 0.025 nan 4.420 nan 0.000 0.277 149 P C -0.426 176.608 177.300 -0.442 0.000 1.271 149 P CA -0.091 62.605 63.100 -0.673 0.000 0.795 149 P CB 0.305 31.701 31.700 -0.506 0.000 1.101 150 S N -1.617 113.787 115.700 -0.494 0.000 3.561 150 S HA -0.140 4.335 4.470 0.009 0.000 0.318 150 S C 0.804 175.278 174.600 -0.211 0.000 1.181 150 S CA 0.757 58.787 58.200 -0.283 0.000 0.916 150 S CB -2.270 60.818 63.200 -0.187 0.000 0.966 150 S HN 0.496 nan 8.310 nan 0.000 0.550 151 L N -0.467 120.616 121.223 -0.234 0.000 2.693 151 L HA 0.387 4.733 4.340 0.009 0.000 0.235 151 L C 0.488 177.264 176.870 -0.157 0.000 1.127 151 L CA 0.299 55.046 54.840 -0.155 0.000 0.914 151 L CB 0.145 42.128 42.059 -0.128 0.000 1.193 151 L HN 0.361 nan 8.230 nan 0.000 0.502 152 I N 1.512 121.950 120.570 -0.220 0.000 2.304 152 I HA 0.252 4.427 4.170 0.009 0.000 0.291 152 I C -2.000 174.027 176.117 -0.150 0.000 1.018 152 I CA -1.862 59.266 61.300 -0.287 0.000 1.260 152 I CB 0.971 38.682 38.000 -0.483 0.000 1.390 152 I HN -0.193 nan 8.210 nan 0.000 0.475 153 P HA 0.139 nan 4.420 nan 0.000 0.266 153 P C 0.019 177.379 177.300 0.099 0.000 1.195 153 P CA -0.081 63.065 63.100 0.076 0.000 0.768 153 P CB 0.681 32.496 31.700 0.192 0.000 0.838 154 G N 2.401 111.261 108.800 0.100 0.000 2.600 154 G HA2 0.459 4.425 3.960 0.009 0.000 0.303 154 G HA3 0.459 4.425 3.960 0.009 0.000 0.303 154 G C -2.093 172.902 174.900 0.158 0.000 1.253 154 G CA -1.302 43.873 45.100 0.126 0.000 0.974 154 G HN 0.238 nan 8.290 nan 0.000 0.483 155 P HA 0.011 nan 4.420 nan 0.000 0.230 155 P C 1.281 178.685 177.300 0.173 0.000 1.158 155 P CA 1.042 64.260 63.100 0.197 0.000 0.769 155 P CB 0.353 32.193 31.700 0.233 0.000 0.807 156 G N -0.880 108.028 108.800 0.180 0.000 3.088 156 G HA2 0.011 3.977 3.960 0.009 0.000 0.217 156 G HA3 0.011 3.977 3.960 0.009 0.000 0.217 156 G C 0.491 175.465 174.900 0.124 0.000 1.159 156 G CA -0.251 44.962 45.100 0.188 0.000 0.760 156 G HN 0.309 nan 8.290 nan 0.000 0.550 157 N N 0.840 119.603 118.700 0.105 0.000 2.513 157 N HA 0.384 5.130 4.740 0.009 0.000 0.274 157 N C 0.605 176.152 175.510 0.063 0.000 1.189 157 N CA -0.150 52.946 53.050 0.077 0.000 0.975 157 N CB 0.938 39.470 38.487 0.076 0.000 1.157 157 N HN 0.155 nan 8.380 nan 0.000 0.465 158 T N -1.907 112.675 114.554 0.046 0.000 2.788 158 T HA 0.086 4.442 4.350 0.009 0.000 0.287 158 T C 1.432 176.156 174.700 0.040 0.000 1.007 158 T CA -0.843 61.277 62.100 0.032 0.000 1.005 158 T CB 0.679 69.560 68.868 0.022 0.000 1.012 158 T HN 0.097 nan 8.240 nan 0.000 0.530 159 V N 1.350 121.282 119.914 0.029 0.000 2.407 159 V HA -0.159 3.966 4.120 0.009 0.000 0.248 159 V C 3.019 179.140 176.094 0.045 0.000 1.055 159 V CA 2.411 64.733 62.300 0.038 0.000 1.049 159 V CB -1.353 30.482 31.823 0.019 0.000 0.662 159 V HN 1.104 nan 8.190 nan 0.000 0.455 160 T N 0.427 115.001 114.554 0.034 0.000 2.746 160 T HA -0.183 4.173 4.350 0.009 0.000 0.267 160 T C 2.042 176.767 174.700 0.041 0.000 1.039 160 T CA 1.663 63.784 62.100 0.035 0.000 1.142 160 T CB -0.410 68.473 68.868 0.024 0.000 0.866 160 T HN 0.577 nan 8.240 nan 0.000 0.444 161 A N 0.854 123.698 122.820 0.041 0.000 1.933 161 A HA 0.021 4.347 4.320 0.009 0.000 0.218 161 A C 2.270 179.889 177.584 0.059 0.000 1.175 161 A CA 1.079 53.142 52.037 0.042 0.000 0.628 161 A CB -0.659 18.364 19.000 0.038 0.000 0.814 161 A HN 0.536 nan 8.150 nan 0.000 0.444 162 I N -0.510 120.104 120.570 0.073 0.000 2.286 162 I HA -0.193 3.983 4.170 0.009 0.000 0.245 162 I C 2.284 178.465 176.117 0.108 0.000 1.104 162 I CA 0.866 62.226 61.300 0.100 0.000 1.397 162 I CB -0.294 37.772 38.000 0.110 0.000 1.072 162 I HN 0.273 nan 8.210 nan 0.000 0.417 163 L N 0.325 121.604 121.223 0.093 0.000 2.093 163 L HA -0.211 4.135 4.340 0.009 0.000 0.208 163 L C 2.040 178.968 176.870 0.096 0.000 1.085 163 L CA 1.251 56.151 54.840 0.100 0.000 0.755 163 L CB -0.697 41.412 42.059 0.082 0.000 0.904 163 L HN 0.233 nan 8.230 nan 0.000 0.435 164 D N -0.364 120.080 120.400 0.073 0.000 2.144 164 D HA -0.170 4.475 4.640 0.009 0.000 0.200 164 D C 2.214 178.554 176.300 0.066 0.000 0.978 164 D CA 0.837 54.873 54.000 0.059 0.000 0.833 164 D CB -0.060 40.762 40.800 0.038 0.000 0.961 164 D HN 0.061 nan 8.370 nan 0.000 0.470 165 R N 0.228 120.773 120.500 0.076 0.000 2.066 165 R HA -0.000 4.346 4.340 0.009 0.000 0.232 165 R C 1.959 178.341 176.300 0.138 0.000 1.131 165 R CA 1.152 57.300 56.100 0.079 0.000 0.955 165 R CB -0.341 30.003 30.300 0.074 0.000 0.851 165 R HN 0.033 nan 8.270 nan 0.000 0.432 166 M N -0.475 119.237 119.600 0.188 0.000 2.175 166 M HA 0.069 4.555 4.480 0.009 0.000 0.264 166 M C 2.174 178.650 176.300 0.294 0.000 1.063 166 M CA 1.706 57.187 55.300 0.301 0.000 1.119 166 M CB -1.272 31.494 32.600 0.276 0.000 1.377 166 M HN 0.419 nan 8.290 nan 0.000 0.415 167 G N 0.056 108.966 108.800 0.184 0.000 2.408 167 G HA2 -0.252 3.714 3.960 0.009 0.000 0.217 167 G HA3 -0.252 3.714 3.960 0.009 0.000 0.217 167 G C 1.246 176.196 174.900 0.083 0.000 1.150 167 G CA 1.220 46.398 45.100 0.129 0.000 0.776 167 G HN 0.449 nan 8.290 nan 0.000 0.542 168 D N 1.227 121.670 120.400 0.071 0.000 2.097 168 D HA -0.025 4.620 4.640 0.009 0.000 0.195 168 D C 2.647 178.966 176.300 0.032 0.000 0.989 168 D CA 1.468 55.481 54.000 0.021 0.000 0.827 168 D CB -0.473 40.324 40.800 -0.005 0.000 0.966 168 D HN 0.217 nan 8.370 nan 0.000 0.456 169 A N -1.062 121.828 122.820 0.116 0.000 2.125 169 A HA 0.273 4.598 4.320 0.009 0.000 0.219 169 A C 1.934 179.549 177.584 0.051 0.000 1.156 169 A CA 1.782 53.945 52.037 0.211 0.000 0.671 169 A CB -0.494 18.725 19.000 0.364 0.000 0.794 169 A HN 0.649 nan 8.150 nan 0.000 0.459 170 G N -3.335 105.431 108.800 -0.057 0.000 2.205 170 G HA2 -0.107 3.859 3.960 0.009 0.000 0.180 170 G HA3 -0.107 3.859 3.960 0.009 0.000 0.180 170 G C -0.143 174.550 174.900 -0.345 0.000 1.004 170 G CA -0.209 44.759 45.100 -0.220 0.000 0.670 170 G HN 0.269 nan 8.290 nan 0.000 0.496 171 F N 2.748 122.751 119.950 0.088 0.000 2.404 171 F HA 0.656 5.181 4.527 -0.003 0.000 0.339 171 F C 1.153 176.991 175.800 0.063 0.000 1.105 171 F CA -0.338 57.705 58.000 0.072 0.000 1.087 171 F CB 1.721 40.771 39.000 0.084 0.000 1.143 171 F HN 0.211 nan 8.300 nan 0.000 0.491 172 S N 2.622 118.464 115.700 0.237 0.000 2.632 172 S HA 0.365 4.841 4.470 0.009 0.000 0.267 172 S C -2.063 172.632 174.600 0.159 0.000 1.276 172 S CA -1.153 57.138 58.200 0.152 0.000 0.998 172 S CB 1.436 64.700 63.200 0.107 0.000 0.953 172 S HN 0.361 nan 8.310 nan 0.000 0.547 173 P HA -0.092 nan 4.420 nan 0.000 0.216 173 P C 0.477 177.847 177.300 0.116 0.000 1.150 173 P CA 1.370 64.539 63.100 0.115 0.000 0.843 173 P CB -0.081 31.675 31.700 0.093 0.000 0.787 174 D N -0.987 119.473 120.400 0.101 0.000 2.178 174 D HA -0.124 4.521 4.640 0.009 0.000 0.202 174 D C 1.814 178.163 176.300 0.082 0.000 0.974 174 D CA 0.940 54.992 54.000 0.086 0.000 0.841 174 D CB -0.430 40.407 40.800 0.062 0.000 0.953 174 D HN 0.315 nan 8.370 nan 0.000 0.478 175 E N -0.169 120.095 120.200 0.108 0.000 2.208 175 E HA -0.073 4.282 4.350 0.009 0.000 0.193 175 E C 2.000 178.607 176.600 0.011 0.000 0.988 175 E CA 0.270 56.733 56.400 0.105 0.000 0.828 175 E CB 0.281 30.135 29.700 0.257 0.000 0.763 175 E HN 0.131 nan 8.360 nan 0.000 0.478 176 V N 0.774 120.711 119.914 0.039 0.000 2.427 176 V HA -0.198 3.928 4.120 0.009 0.000 0.248 176 V C 2.254 178.360 176.094 0.020 0.000 1.051 176 V CA 1.125 63.413 62.300 -0.019 0.000 1.048 176 V CB -0.135 31.729 31.823 0.067 0.000 0.666 176 V HN 0.132 nan 8.190 nan 0.000 0.456 177 V N 0.225 120.200 119.914 0.101 0.000 2.358 177 V HA -0.223 3.903 4.120 0.009 0.000 0.246 177 V C 2.260 178.399 176.094 0.075 0.000 1.047 177 V CA 2.064 64.454 62.300 0.150 0.000 1.035 177 V CB -0.663 31.273 31.823 0.188 0.000 0.658 177 V HN 0.560 nan 8.190 nan 0.000 0.452 178 D N 0.191 120.616 120.400 0.042 0.000 2.117 178 D HA -0.123 4.523 4.640 0.009 0.000 0.197 178 D C 2.129 178.511 176.300 0.135 0.000 0.987 178 D CA 1.158 55.199 54.000 0.069 0.000 0.829 178 D CB -0.241 40.588 40.800 0.048 0.000 0.961 178 D HN 0.335 nan 8.370 nan 0.000 0.460 179 L N 0.292 121.510 121.223 -0.008 0.000 2.141 179 L HA -0.083 4.262 4.340 0.009 0.000 0.209 179 L C 2.319 179.165 176.870 -0.040 0.000 1.094 179 L CA 0.394 55.189 54.840 -0.074 0.000 0.763 179 L CB -0.209 41.630 42.059 -0.367 0.000 0.908 179 L HN 0.015 nan 8.230 nan 0.000 0.437 180 L N -0.354 120.795 121.223 -0.123 0.000 2.549 180 L HA -0.113 4.232 4.340 0.009 0.000 0.229 180 L C 2.583 179.240 176.870 -0.356 0.000 1.158 180 L CA 0.307 54.963 54.840 -0.306 0.000 0.842 180 L CB -0.498 41.445 42.059 -0.194 0.000 0.952 180 L HN 0.230 nan 8.230 nan 0.000 0.452 181 A N 0.117 122.884 122.820 -0.089 0.000 2.131 181 A HA -0.148 4.177 4.320 0.009 0.000 0.220 181 A C 2.457 179.836 177.584 -0.341 0.000 1.158 181 A CA 1.421 53.331 52.037 -0.212 0.000 0.665 181 A CB -0.394 18.587 19.000 -0.032 0.000 0.795 181 A HN 0.415 nan 8.150 nan 0.000 0.460 182 A N -1.383 121.324 122.820 -0.188 0.000 2.121 182 A HA -0.128 4.197 4.320 0.009 0.000 0.218 182 A C 1.645 179.136 177.584 -0.154 0.000 1.154 182 A CA 1.070 53.053 52.037 -0.089 0.000 0.679 182 A CB -0.938 18.109 19.000 0.078 0.000 0.795 182 A HN 0.763 nan 8.150 nan 0.000 0.458 183 H N -1.256 117.425 119.070 -0.649 0.000 2.553 183 H HA 0.062 4.628 4.556 0.016 0.000 0.269 183 H C 1.801 176.606 175.328 -0.872 0.000 1.011 183 H CA 0.448 55.952 56.048 -0.908 0.000 1.150 183 H CB 0.320 29.121 29.762 -1.601 0.000 1.339 183 H HN 0.547 nan 8.280 nan 0.000 0.604 184 S N 0.410 115.818 115.700 -0.488 0.000 2.528 184 S HA 0.088 4.564 4.470 0.009 0.000 0.219 184 S C 0.796 175.322 174.600 -0.124 0.000 0.985 184 S CA 0.046 58.085 58.200 -0.268 0.000 0.914 184 S CB 0.246 63.219 63.200 -0.377 0.000 0.776 184 S HN 0.313 nan 8.310 nan 0.000 0.526 185 L N 1.808 122.968 121.223 -0.105 0.000 2.839 185 L HA 0.623 4.969 4.340 0.009 0.000 0.259 185 L C -0.365 176.449 176.870 -0.092 0.000 1.369 185 L CA -0.480 54.329 54.840 -0.051 0.000 0.845 185 L CB 0.782 42.840 42.059 -0.002 0.000 1.181 185 L HN 0.192 nan 8.230 nan 0.000 0.529 186 A N 0.317 123.058 122.820 -0.132 0.000 2.556 186 A HA 0.936 5.262 4.320 0.009 0.000 0.294 186 A C -0.486 176.998 177.584 -0.166 0.000 1.091 186 A CA -0.265 51.663 52.037 -0.182 0.000 0.704 186 A CB 2.210 21.014 19.000 -0.327 0.000 1.300 186 A HN 0.263 nan 8.150 nan 0.000 0.406 187 S N -0.297 115.281 115.700 -0.204 0.000 2.688 187 S HA 0.754 5.230 4.470 0.009 0.000 0.275 187 S C -1.263 173.154 174.600 -0.305 0.000 1.175 187 S CA -0.465 57.603 58.200 -0.220 0.000 0.818 187 S CB 1.531 64.599 63.200 -0.219 0.000 1.157 187 S HN 1.689 nan 8.310 nan 0.000 0.482 188 Q N -0.347 119.214 119.800 -0.398 0.000 2.394 188 Q HA 0.714 5.059 4.340 0.009 0.000 0.273 188 Q C -0.496 175.240 176.000 -0.442 0.000 1.089 188 Q CA -0.678 54.850 55.803 -0.458 0.000 0.812 188 Q CB 1.758 30.026 28.738 -0.782 0.000 1.353 188 Q HN 0.738 nan 8.270 nan 0.000 0.438 189 E N 1.477 121.477 120.200 -0.333 0.000 2.414 189 E HA 0.175 4.531 4.350 0.009 0.000 0.208 189 E C 0.783 177.368 176.600 -0.026 0.000 0.820 189 E CA 0.492 56.725 56.400 -0.278 0.000 1.143 189 E CB 0.797 30.347 29.700 -0.250 0.000 1.150 189 E HN 0.854 nan 8.360 nan 0.000 0.540 190 G N 0.618 109.387 108.800 -0.051 0.000 3.159 190 G HA2 0.106 4.072 3.960 0.009 0.000 0.232 190 G HA3 0.106 4.072 3.960 0.009 0.000 0.232 190 G C 1.361 176.264 174.900 0.006 0.000 1.116 190 G CA -0.180 44.927 45.100 0.011 0.000 0.767 190 G HN -0.028 nan 8.290 nan 0.000 0.547 191 L N -0.319 120.869 121.223 -0.059 0.000 2.209 191 L HA 0.222 4.567 4.340 0.009 0.000 0.207 191 L C 0.672 177.611 176.870 0.115 0.000 1.094 191 L CA 0.508 55.367 54.840 0.031 0.000 0.790 191 L CB 0.239 42.293 42.059 -0.008 0.000 0.932 191 L HN 0.128 nan 8.230 nan 0.000 0.447 192 N N -0.775 117.957 118.700 0.052 0.000 2.751 192 N HA 0.009 4.755 4.740 0.009 0.000 0.238 192 N C 0.701 176.268 175.510 0.095 0.000 1.351 192 N CA 0.219 53.349 53.050 0.133 0.000 0.751 192 N CB 0.977 39.622 38.487 0.263 0.000 1.342 192 N HN -0.033 nan 8.380 nan 0.000 0.540 193 S N 0.386 116.148 115.700 0.103 0.000 2.465 193 S HA -0.117 4.359 4.470 0.009 0.000 0.241 193 S C 1.820 176.502 174.600 0.136 0.000 1.000 193 S CA 0.938 59.221 58.200 0.139 0.000 0.964 193 S CB -0.017 63.248 63.200 0.107 0.000 0.763 193 S HN 0.450 nan 8.310 nan 0.000 0.512 194 A N 2.176 125.063 122.820 0.111 0.000 2.015 194 A HA 0.247 4.573 4.320 0.009 0.000 0.219 194 A C 1.588 179.241 177.584 0.115 0.000 1.163 194 A CA 1.005 53.101 52.037 0.097 0.000 0.646 194 A CB -0.666 18.386 19.000 0.088 0.000 0.806 194 A HN 0.937 nan 8.150 nan 0.000 0.448 195 I N -4.713 115.937 120.570 0.134 0.000 2.934 195 I HA 0.451 4.626 4.170 0.009 0.000 0.312 195 I C -0.271 175.923 176.117 0.129 0.000 1.342 195 I CA -0.958 60.422 61.300 0.133 0.000 0.946 195 I CB -0.048 38.032 38.000 0.133 0.000 2.034 195 I HN 0.057 nan 8.210 nan 0.000 0.604 196 F N 4.614 124.563 119.950 -0.002 0.000 2.623 196 F HA 0.095 4.629 4.527 0.012 0.000 0.386 196 F C 1.490 177.273 175.800 -0.029 0.000 1.068 196 F CA 0.623 58.608 58.000 -0.025 0.000 1.265 196 F CB 0.264 39.254 39.000 -0.016 0.000 1.026 196 F HN 0.527 nan 8.300 nan 0.000 0.568 197 R N 1.903 122.013 120.500 -0.649 0.000 3.641 197 R HA -0.196 4.150 4.340 0.009 0.000 0.286 197 R C -0.224 175.955 176.300 -0.201 0.000 1.153 197 R CA 0.611 56.417 56.100 -0.489 0.000 0.775 197 R CB -2.321 27.686 30.300 -0.488 0.000 1.215 197 R HN 0.668 nan 8.270 nan 0.000 0.474 198 S N 0.242 115.861 115.700 -0.135 0.000 2.510 198 S HA 0.382 4.857 4.470 0.009 0.000 0.279 198 S C -1.950 172.633 174.600 -0.028 0.000 1.284 198 S CA -1.296 56.896 58.200 -0.013 0.000 1.059 198 S CB 1.292 64.540 63.200 0.081 0.000 0.901 198 S HN -0.062 nan 8.310 nan 0.000 0.491 199 P HA 0.166 nan 4.420 nan 0.000 0.272 199 P C 0.381 177.734 177.300 0.088 0.000 1.230 199 P CA -0.575 62.539 63.100 0.022 0.000 0.788 199 P CB 0.406 32.135 31.700 0.049 0.000 0.949 200 L N 0.429 121.695 121.223 0.072 0.000 2.416 200 L HA 0.182 4.527 4.340 0.009 0.000 0.216 200 L C 0.746 177.763 176.870 0.245 0.000 1.098 200 L CA 1.563 56.507 54.840 0.173 0.000 0.840 200 L CB -0.913 41.198 42.059 0.087 0.000 0.981 200 L HN 0.480 nan 8.230 nan 0.000 0.462 201 D N -3.847 116.665 120.400 0.186 0.000 2.579 201 D HA 0.101 4.747 4.640 0.009 0.000 0.257 201 D C 0.683 177.087 176.300 0.174 0.000 1.176 201 D CA 0.155 54.276 54.000 0.201 0.000 0.914 201 D CB 0.684 41.616 40.800 0.220 0.000 1.431 201 D HN -0.134 nan 8.370 nan 0.000 0.454 202 S N -0.933 114.891 115.700 0.206 0.000 2.595 202 S HA 0.011 4.486 4.470 0.009 0.000 0.235 202 S C 0.737 175.382 174.600 0.076 0.000 0.974 202 S CA 0.869 59.164 58.200 0.158 0.000 0.942 202 S CB -1.049 62.229 63.200 0.131 0.000 0.766 202 S HN 0.766 nan 8.310 nan 0.000 0.536 203 T N -1.187 113.404 114.554 0.062 0.000 3.410 203 T HA 0.436 4.792 4.350 0.009 0.000 0.328 203 T C -2.176 172.535 174.700 0.017 0.000 1.567 203 T CA -1.469 60.649 62.100 0.029 0.000 1.626 203 T CB 1.537 70.416 68.868 0.019 0.000 0.939 203 T HN 0.023 nan 8.240 nan 0.000 0.656 204 P HA -0.040 nan 4.420 nan 0.000 0.234 204 P C 0.599 177.892 177.300 -0.012 0.000 1.167 204 P CA 0.731 63.826 63.100 -0.008 0.000 0.763 204 P CB 0.254 31.945 31.700 -0.015 0.000 0.835 205 Q N -0.670 119.127 119.800 -0.004 0.000 2.159 205 Q HA 0.234 4.580 4.340 0.009 0.000 0.217 205 Q C -0.447 175.557 176.000 0.005 0.000 0.818 205 Q CA -0.041 55.759 55.803 -0.006 0.000 1.008 205 Q CB 1.383 30.116 28.738 -0.009 0.000 1.148 205 Q HN 0.052 nan 8.270 nan 0.000 0.491 206 V N 1.182 121.105 119.914 0.016 0.000 2.525 206 V HA 0.243 4.369 4.120 0.009 0.000 0.299 206 V C -0.925 175.199 176.094 0.050 0.000 1.034 206 V CA -0.810 61.509 62.300 0.031 0.000 0.863 206 V CB 1.383 33.214 31.823 0.013 0.000 0.999 206 V HN 0.181 nan 8.190 nan 0.000 0.423 207 F N 6.815 126.714 119.950 -0.084 0.000 2.541 207 F HA 0.455 4.972 4.527 -0.016 0.000 0.347 207 F C 0.280 176.033 175.800 -0.078 0.000 1.242 207 F CA -0.399 57.531 58.000 -0.117 0.000 1.123 207 F CB -0.332 38.576 39.000 -0.154 0.000 1.354 207 F HN 0.764 nan 8.300 nan 0.000 0.621 208 D N 0.564 120.760 120.400 -0.339 0.000 2.781 208 D HA 0.230 4.876 4.640 0.009 0.000 0.295 208 D C 0.561 176.719 176.300 -0.237 0.000 1.143 208 D CA -0.204 53.648 54.000 -0.246 0.000 1.076 208 D CB 0.482 41.230 40.800 -0.088 0.000 1.444 208 D HN 0.095 nan 8.370 nan 0.000 0.567 209 T N -3.094 111.404 114.554 -0.093 0.000 3.129 209 T HA -0.037 4.319 4.350 0.009 0.000 0.251 209 T C 1.131 175.876 174.700 0.074 0.000 1.117 209 T CA 0.158 62.278 62.100 0.033 0.000 1.034 209 T CB -0.106 68.770 68.868 0.013 0.000 0.968 209 T HN 0.192 nan 8.240 nan 0.000 0.526 210 Q N 0.672 120.494 119.800 0.038 0.000 2.152 210 Q HA -0.106 4.240 4.340 0.009 0.000 0.206 210 Q C 1.723 177.775 176.000 0.086 0.000 0.985 210 Q CA 1.311 57.159 55.803 0.074 0.000 0.863 210 Q CB -0.739 28.044 28.738 0.074 0.000 0.904 210 Q HN 0.697 nan 8.270 nan 0.000 0.422 211 F N 0.543 120.429 119.950 -0.107 0.000 2.095 211 F HA -0.277 4.247 4.527 -0.004 0.000 0.298 211 F C 1.809 177.528 175.800 -0.134 0.000 1.104 211 F CA 1.362 59.258 58.000 -0.173 0.000 1.232 211 F CB -0.506 38.267 39.000 -0.379 0.000 0.987 211 F HN 0.000 nan 8.300 nan 0.000 0.475 212 Y N 0.220 120.374 120.300 -0.244 0.000 2.242 212 Y HA -0.137 4.432 4.550 0.031 0.000 0.291 212 Y C 2.450 178.370 175.900 0.033 0.000 1.137 212 Y CA 1.688 59.612 58.100 -0.293 0.000 1.181 212 Y CB -0.719 37.494 38.460 -0.411 0.000 0.989 212 Y HN 0.075 nan 8.280 nan 0.000 0.527 213 I N -0.119 120.551 120.570 0.166 0.000 2.163 213 I HA -0.250 3.926 4.170 0.009 0.000 0.240 213 I C 2.014 178.204 176.117 0.122 0.000 1.081 213 I CA 1.546 62.953 61.300 0.179 0.000 1.353 213 I CB -0.407 37.684 38.000 0.151 0.000 1.054 213 I HN 0.229 nan 8.210 nan 0.000 0.407 214 E N 0.405 120.645 120.200 0.067 0.000 2.150 214 E HA -0.184 4.172 4.350 0.009 0.000 0.193 214 E C 2.076 178.631 176.600 -0.074 0.000 0.985 214 E CA 1.820 58.231 56.400 0.018 0.000 0.814 214 E CB -0.177 29.561 29.700 0.062 0.000 0.752 214 E HN 0.604 nan 8.360 nan 0.000 0.466 215 T N -0.742 113.750 114.554 -0.103 0.000 2.995 215 T HA -0.014 4.341 4.350 0.009 0.000 0.269 215 T C 1.815 176.452 174.700 -0.105 0.000 1.091 215 T CA 0.448 62.465 62.100 -0.138 0.000 1.128 215 T CB -0.071 68.679 68.868 -0.197 0.000 0.891 215 T HN 0.069 nan 8.240 nan 0.000 0.492 216 L N -0.072 121.146 121.223 -0.008 0.000 2.509 216 L HA 0.359 4.705 4.340 0.009 0.000 0.222 216 L C 0.838 177.682 176.870 -0.044 0.000 1.123 216 L CA -0.051 54.780 54.840 -0.015 0.000 0.856 216 L CB -0.198 41.936 42.059 0.125 0.000 0.985 216 L HN 0.258 nan 8.230 nan 0.000 0.456 217 L N 0.369 121.565 121.223 -0.045 0.000 2.473 217 L HA 0.040 4.386 4.340 0.009 0.000 0.268 217 L C 0.604 177.420 176.870 -0.089 0.000 1.215 217 L CA -0.075 54.731 54.840 -0.056 0.000 0.823 217 L CB 0.199 42.234 42.059 -0.041 0.000 1.099 217 L HN 0.017 nan 8.230 nan 0.000 0.483 218 K N 1.138 121.491 120.400 -0.079 0.000 2.451 218 K HA 0.142 4.467 4.320 0.009 0.000 0.280 218 K C 0.291 176.833 176.600 -0.097 0.000 1.020 218 K CA -0.163 56.074 56.287 -0.084 0.000 1.008 218 K CB 0.333 32.793 32.500 -0.066 0.000 0.917 218 K HN 0.754 nan 8.250 nan 0.000 0.478 219 G N 1.321 110.056 108.800 -0.109 0.000 2.360 219 G HA2 0.147 4.113 3.960 0.009 0.000 0.279 219 G HA3 0.147 4.113 3.960 0.009 0.000 0.279 219 G C 0.719 175.563 174.900 -0.093 0.000 1.189 219 G CA -0.370 44.657 45.100 -0.122 0.000 0.941 219 G HN 0.730 nan 8.290 nan 0.000 0.445 220 T N -1.372 113.131 114.554 -0.086 0.000 3.009 220 T HA 0.235 4.590 4.350 0.009 0.000 0.267 220 T C 0.717 175.389 174.700 -0.046 0.000 0.942 220 T CA 0.126 62.193 62.100 -0.055 0.000 0.883 220 T CB 0.596 69.444 68.868 -0.033 0.000 1.192 220 T HN 0.361 nan 8.240 nan 0.000 0.524 221 T N 2.203 116.720 114.554 -0.062 0.000 2.829 221 T HA 0.535 4.891 4.350 0.009 0.000 0.280 221 T C -1.186 173.481 174.700 -0.055 0.000 0.999 221 T CA -0.609 61.466 62.100 -0.041 0.000 0.983 221 T CB 2.400 71.258 68.868 -0.017 0.000 0.968 221 T HN 0.263 nan 8.240 nan 0.000 0.446 222 Q N 3.725 123.507 119.800 -0.030 0.000 2.431 222 Q HA 0.253 4.598 4.340 0.009 0.000 0.249 222 Q C -1.515 174.487 176.000 0.003 0.000 1.025 222 Q CA -2.342 53.444 55.803 -0.028 0.000 0.835 222 Q CB 1.120 29.848 28.738 -0.018 0.000 1.207 222 Q HN 0.348 nan 8.270 nan 0.000 0.490 223 P HA -0.046 nan 4.420 nan 0.000 0.218 223 P C 0.354 177.696 177.300 0.071 0.000 1.149 223 P CA 0.669 63.801 63.100 0.054 0.000 0.817 223 P CB 0.400 32.145 31.700 0.076 0.000 0.785 224 G N -0.239 108.604 108.800 0.073 0.000 2.667 224 G HA2 0.414 4.380 3.960 0.009 0.000 0.310 224 G HA3 0.414 4.380 3.960 0.009 0.000 0.310 224 G C -2.005 172.930 174.900 0.058 0.000 1.259 224 G CA -1.321 43.826 45.100 0.080 0.000 1.019 224 G HN -0.178 nan 8.290 nan 0.000 0.496 225 P HA -0.026 nan 4.420 nan 0.000 0.216 225 P C 0.804 178.128 177.300 0.041 0.000 1.150 225 P CA 1.537 64.663 63.100 0.045 0.000 0.843 225 P CB 0.201 31.928 31.700 0.046 0.000 0.787 226 S N -2.440 113.291 115.700 0.051 0.000 2.661 226 S HA 0.529 5.005 4.470 0.009 0.000 0.285 226 S C -1.062 173.569 174.600 0.052 0.000 1.138 226 S CA -1.008 57.219 58.200 0.046 0.000 0.855 226 S CB 0.871 64.102 63.200 0.052 0.000 1.136 226 S HN -0.140 nan 8.310 nan 0.000 0.484 227 L N 2.446 123.690 121.223 0.035 0.000 2.290 227 L HA 0.643 4.989 4.340 0.009 0.000 0.284 227 L C 0.961 177.869 176.870 0.063 0.000 1.078 227 L CA 0.438 55.291 54.840 0.022 0.000 0.815 227 L CB 0.460 42.507 42.059 -0.020 0.000 1.162 227 L HN 1.074 nan 8.230 nan 0.000 0.435 228 G N 3.177 112.042 108.800 0.108 0.000 2.699 228 G HA2 -0.064 3.902 3.960 0.009 0.000 0.246 228 G HA3 -0.064 3.902 3.960 0.009 0.000 0.246 228 G C 0.529 175.536 174.900 0.178 0.000 1.219 228 G CA -0.071 45.142 45.100 0.189 0.000 0.866 228 G HN 0.746 nan 8.290 nan 0.000 0.572 229 F N 1.138 121.139 119.950 0.085 0.000 2.095 229 F HA 0.008 4.540 4.527 0.008 0.000 0.298 229 F C 2.283 178.121 175.800 0.063 0.000 1.104 229 F CA 2.108 60.146 58.000 0.064 0.000 1.232 229 F CB 0.216 39.255 39.000 0.065 0.000 0.987 229 F HN 0.376 nan 8.300 nan 0.000 0.475 230 A N -0.090 122.897 122.820 0.279 0.000 2.911 230 A HA 0.275 4.601 4.320 0.009 0.000 0.304 230 A C -0.007 177.655 177.584 0.129 0.000 1.144 230 A CA -0.375 51.766 52.037 0.174 0.000 0.988 230 A CB -0.504 18.670 19.000 0.291 0.000 1.141 230 A HN 0.404 nan 8.150 nan 0.000 0.552 231 E N 0.541 120.753 120.200 0.019 0.000 2.244 231 E HA 0.502 4.858 4.350 0.009 0.000 0.266 231 E C -0.915 175.549 176.600 -0.226 0.000 0.914 231 E CA -0.537 55.736 56.400 -0.212 0.000 0.794 231 E CB 1.187 30.753 29.700 -0.224 0.000 1.210 231 E HN 0.309 nan 8.360 nan 0.000 0.414 232 E N 2.055 122.064 120.200 -0.318 0.000 2.359 232 E HA 0.321 4.677 4.350 0.009 0.000 0.266 232 E C -0.458 175.996 176.600 -0.245 0.000 0.920 232 E CA -0.912 55.353 56.400 -0.225 0.000 0.788 232 E CB 1.445 31.032 29.700 -0.188 0.000 1.279 232 E HN 0.521 nan 8.360 nan 0.000 0.438 233 L N 1.527 122.644 121.223 -0.176 0.000 2.485 233 L HA 0.040 4.386 4.340 0.009 0.000 0.275 233 L C 1.045 177.801 176.870 -0.189 0.000 1.207 233 L CA 0.268 55.013 54.840 -0.159 0.000 0.855 233 L CB 0.078 42.068 42.059 -0.116 0.000 1.114 233 L HN 0.546 nan 8.230 nan 0.000 0.485 234 S N 3.155 118.737 115.700 -0.197 0.000 2.767 234 S HA 0.535 5.011 4.470 0.009 0.000 0.300 234 S C -1.907 172.531 174.600 -0.270 0.000 1.123 234 S CA -1.186 56.865 58.200 -0.250 0.000 0.992 234 S CB 1.805 64.851 63.200 -0.258 0.000 1.138 234 S HN 0.498 nan 8.310 nan 0.000 0.550 235 P HA 0.212 nan 4.420 nan 0.000 0.230 235 P C -0.238 176.891 177.300 -0.285 0.000 1.168 235 P CA 0.585 63.427 63.100 -0.431 0.000 0.793 235 P CB -0.284 31.069 31.700 -0.579 0.000 0.851 236 F N -3.821 116.128 119.950 -0.002 0.000 2.741 236 F HA 0.668 5.200 4.527 0.008 0.000 0.313 236 F C -3.155 172.653 175.800 0.013 0.000 1.153 236 F CA -3.399 54.604 58.000 0.005 0.000 0.931 236 F CB -0.408 38.597 39.000 0.009 0.000 1.335 236 F HN -0.460 nan 8.300 nan 0.000 0.460 237 P HA 0.258 nan 4.420 nan 0.000 0.265 237 P C 0.712 178.134 177.300 0.202 0.000 1.193 237 P CA 1.905 65.107 63.100 0.171 0.000 0.765 237 P CB 0.769 32.543 31.700 0.123 0.000 0.823 238 G N 1.747 110.636 108.800 0.149 0.000 2.284 238 G HA2 -0.268 3.698 3.960 0.009 0.000 0.247 238 G HA3 -0.268 3.698 3.960 0.009 0.000 0.247 238 G C 0.196 175.196 174.900 0.167 0.000 1.012 238 G CA 0.029 45.219 45.100 0.149 0.000 0.618 238 G HN 0.625 nan 8.290 nan 0.000 0.521 239 E N 0.006 120.311 120.200 0.176 0.000 2.227 239 E HA 0.601 4.956 4.350 0.009 0.000 0.282 239 E C -0.832 175.827 176.600 0.098 0.000 1.015 239 E CA -1.070 55.407 56.400 0.128 0.000 0.823 239 E CB 0.493 30.199 29.700 0.010 0.000 1.081 239 E HN 0.216 nan 8.360 nan 0.000 0.396 240 F N 4.098 124.042 119.950 -0.010 0.000 2.422 240 F HA 0.420 4.952 4.527 0.007 0.000 0.333 240 F C -0.492 175.303 175.800 -0.009 0.000 1.095 240 F CA -0.779 57.214 58.000 -0.011 0.000 1.038 240 F CB 1.070 40.068 39.000 -0.004 0.000 1.156 240 F HN 0.386 nan 8.300 nan 0.000 0.483 241 R N 7.876 128.025 120.500 -0.584 0.000 2.388 241 R HA 0.372 4.718 4.340 0.009 0.000 0.314 241 R C -1.062 174.953 176.300 -0.475 0.000 0.959 241 R CA -0.759 55.146 56.100 -0.325 0.000 0.851 241 R CB 1.219 31.362 30.300 -0.262 0.000 1.168 241 R HN 0.945 nan 8.270 nan 0.000 0.472 242 M N 4.359 123.966 119.600 0.010 0.000 2.217 242 M HA 0.114 4.600 4.480 0.009 0.000 0.354 242 M C 1.393 177.736 176.300 0.072 0.000 1.225 242 M CA 0.239 55.655 55.300 0.193 0.000 1.137 242 M CB 0.978 33.829 32.600 0.419 0.000 1.576 242 M HN 0.757 nan 8.290 nan 0.000 0.461 243 R N 1.541 122.070 120.500 0.049 0.000 2.096 243 R HA -0.176 4.169 4.340 0.009 0.000 0.240 243 R C 1.868 178.187 176.300 0.030 0.000 1.139 243 R CA 2.652 58.756 56.100 0.006 0.000 0.952 243 R CB -0.209 30.095 30.300 0.007 0.000 0.854 243 R HN 0.950 nan 8.270 nan 0.000 0.436 244 S N 0.260 116.020 115.700 0.100 0.000 2.382 244 S HA -0.134 4.342 4.470 0.009 0.000 0.228 244 S C 1.432 176.091 174.600 0.098 0.000 1.027 244 S CA 1.378 59.641 58.200 0.106 0.000 0.991 244 S CB -0.296 63.003 63.200 0.165 0.000 0.823 244 S HN 0.337 nan 8.310 nan 0.000 0.469 245 D N 2.407 122.913 120.400 0.176 0.000 2.117 245 D HA 0.102 4.747 4.640 0.009 0.000 0.198 245 D C 2.272 178.497 176.300 -0.126 0.000 0.982 245 D CA 1.415 55.541 54.000 0.211 0.000 0.828 245 D CB -0.670 40.414 40.800 0.473 0.000 0.967 245 D HN 0.534 nan 8.370 nan 0.000 0.464 246 A N 0.476 123.231 122.820 -0.109 0.000 1.930 246 A HA -0.083 4.243 4.320 0.009 0.000 0.217 246 A C 2.357 179.787 177.584 -0.257 0.000 1.175 246 A CA 0.814 52.725 52.037 -0.209 0.000 0.627 246 A CB -0.620 18.291 19.000 -0.149 0.000 0.815 246 A HN 0.194 nan 8.150 nan 0.000 0.443 247 L N -0.844 120.273 121.223 -0.177 0.000 2.072 247 L HA -0.085 4.261 4.340 0.009 0.000 0.205 247 L C 2.483 179.230 176.870 -0.205 0.000 1.079 247 L CA 0.761 55.508 54.840 -0.156 0.000 0.752 247 L CB -0.499 41.513 42.059 -0.078 0.000 0.906 247 L HN 0.343 nan 8.230 nan 0.000 0.436 248 L N -0.171 120.914 121.223 -0.230 0.000 2.131 248 L HA -0.165 4.181 4.340 0.009 0.000 0.210 248 L C 2.769 179.319 176.870 -0.533 0.000 1.092 248 L CA 1.004 55.708 54.840 -0.227 0.000 0.759 248 L CB -0.595 41.450 42.059 -0.023 0.000 0.903 248 L HN 0.238 nan 8.230 nan 0.000 0.435 249 A N -0.068 122.086 122.820 -1.111 0.000 2.066 249 A HA -0.119 4.207 4.320 0.009 0.000 0.218 249 A C 2.254 179.467 177.584 -0.618 0.000 1.157 249 A CA 1.158 52.278 52.037 -1.530 0.000 0.670 249 A CB -0.251 17.684 19.000 -1.774 0.000 0.804 249 A HN 0.388 nan 8.150 nan 0.000 0.453 250 R N -0.831 119.433 120.500 -0.392 0.000 2.307 250 R HA 0.108 4.454 4.340 0.009 0.000 0.200 250 R C -0.072 176.152 176.300 -0.128 0.000 0.893 250 R CA -0.118 55.855 56.100 -0.212 0.000 1.042 250 R CB 0.269 30.458 30.300 -0.185 0.000 1.059 250 R HN 0.413 nan 8.270 nan 0.000 0.530 251 D N 1.109 121.437 120.400 -0.120 0.000 2.424 251 D HA -0.045 4.601 4.640 0.009 0.000 0.244 251 D C 0.961 177.244 176.300 -0.027 0.000 1.134 251 D CA 0.213 54.177 54.000 -0.060 0.000 0.881 251 D CB 1.302 42.077 40.800 -0.043 0.000 1.191 251 D HN 0.115 nan 8.370 nan 0.000 0.445 252 S N 3.970 119.661 115.700 -0.014 0.000 2.465 252 S HA -0.174 4.301 4.470 0.009 0.000 0.241 252 S C 1.565 176.176 174.600 0.019 0.000 1.000 252 S CA 0.735 58.936 58.200 0.003 0.000 0.964 252 S CB -0.004 63.197 63.200 0.001 0.000 0.763 252 S HN 0.538 nan 8.310 nan 0.000 0.512 253 R N 0.736 121.250 120.500 0.023 0.000 2.210 253 R HA 0.082 4.428 4.340 0.009 0.000 0.203 253 R C 1.874 178.210 176.300 0.060 0.000 1.010 253 R CA 1.418 57.542 56.100 0.039 0.000 1.008 253 R CB -0.110 30.214 30.300 0.040 0.000 0.923 253 R HN 0.761 nan 8.270 nan 0.000 0.469 254 T N -4.135 110.459 114.554 0.067 0.000 2.975 254 T HA 0.322 4.677 4.350 0.009 0.000 0.261 254 T C 1.803 176.592 174.700 0.149 0.000 0.984 254 T CA 0.230 62.403 62.100 0.121 0.000 0.911 254 T CB 0.616 69.576 68.868 0.154 0.000 1.127 254 T HN 0.073 nan 8.240 nan 0.000 0.514 255 A N 1.353 124.220 122.820 0.079 0.000 1.892 255 A HA -0.102 4.224 4.320 0.009 0.000 0.218 255 A C 2.513 180.178 177.584 0.134 0.000 1.188 255 A CA 1.863 53.948 52.037 0.080 0.000 0.631 255 A CB -1.524 17.489 19.000 0.021 0.000 0.822 255 A HN 0.698 nan 8.150 nan 0.000 0.447 256 c N -1.521 117.135 118.600 0.094 0.000 2.425 256 c HA -0.015 4.560 4.570 0.009 0.000 0.277 256 c C 2.773 176.901 174.090 0.063 0.000 1.280 256 c CA 1.258 57.630 56.329 0.072 0.000 1.744 256 c CB -1.266 41.271 42.510 0.045 0.000 1.989 256 c HN 0.722 nan 8.230 nan 0.000 0.491 257 R N 0.297 120.846 120.500 0.081 0.000 2.075 257 R HA -0.105 4.241 4.340 0.009 0.000 0.232 257 R C 2.195 178.504 176.300 0.015 0.000 1.126 257 R CA 1.459 57.580 56.100 0.036 0.000 0.963 257 R CB -0.858 29.477 30.300 0.058 0.000 0.858 257 R HN 0.724 nan 8.270 nan 0.000 0.435 258 W N 1.588 122.851 121.300 -0.061 0.000 2.335 258 W HA -0.232 4.451 4.660 0.038 0.000 0.311 258 W C 1.776 178.223 176.519 -0.121 0.000 1.213 258 W CA 2.097 59.407 57.345 -0.059 0.000 1.274 258 W CB -0.517 28.982 29.460 0.065 0.000 1.148 258 W HN 0.379 nan 8.180 nan 0.000 0.498 259 Q N 0.397 120.330 119.800 0.221 0.000 2.124 259 Q HA -0.200 4.145 4.340 0.009 0.000 0.202 259 Q C 2.260 178.165 176.000 -0.158 0.000 0.977 259 Q CA 2.652 58.498 55.803 0.071 0.000 0.850 259 Q CB -0.330 28.462 28.738 0.091 0.000 0.901 259 Q HN 0.195 nan 8.270 nan 0.000 0.429 260 S N -0.914 114.695 115.700 -0.152 0.000 2.561 260 S HA 0.014 4.489 4.470 0.009 0.000 0.225 260 S C 1.566 176.000 174.600 -0.278 0.000 0.977 260 S CA 0.267 58.346 58.200 -0.200 0.000 0.926 260 S CB 0.131 63.249 63.200 -0.138 0.000 0.769 260 S HN 0.318 nan 8.310 nan 0.000 0.533 261 M N 2.568 121.916 119.600 -0.419 0.000 2.495 261 M HA 0.113 4.599 4.480 0.009 0.000 0.237 261 M C 1.904 177.919 176.300 -0.475 0.000 1.131 261 M CA 0.958 55.867 55.300 -0.652 0.000 1.032 261 M CB -0.913 30.787 32.600 -1.500 0.000 1.513 261 M HN 0.703 nan 8.290 nan 0.000 0.488 262 T N -2.588 111.794 114.554 -0.286 0.000 3.009 262 T HA -0.013 4.342 4.350 0.009 0.000 0.258 262 T C 1.858 176.487 174.700 -0.117 0.000 1.063 262 T CA 1.288 63.309 62.100 -0.132 0.000 1.139 262 T CB -0.286 68.523 68.868 -0.100 0.000 0.890 262 T HN 0.368 nan 8.240 nan 0.000 0.471 263 S N 0.521 116.121 115.700 -0.166 0.000 2.501 263 S HA 0.243 4.718 4.470 0.009 0.000 0.220 263 S C 0.943 175.490 174.600 -0.088 0.000 0.997 263 S CA 0.003 58.131 58.200 -0.120 0.000 0.919 263 S CB -0.144 62.969 63.200 -0.145 0.000 0.778 263 S HN 0.470 nan 8.310 nan 0.000 0.523 264 S N 0.641 116.281 115.700 -0.100 0.000 2.733 264 S HA 0.441 4.917 4.470 0.009 0.000 0.294 264 S C 0.275 174.833 174.600 -0.071 0.000 1.149 264 S CA -0.832 57.324 58.200 -0.073 0.000 1.034 264 S CB 0.846 64.006 63.200 -0.067 0.000 1.015 264 S HN 0.228 nan 8.310 nan 0.000 0.486 265 N N 3.261 121.931 118.700 -0.051 0.000 2.166 265 N HA -0.135 4.611 4.740 0.009 0.000 0.186 265 N C 1.566 177.069 175.510 -0.012 0.000 1.019 265 N CA 1.478 54.501 53.050 -0.046 0.000 0.856 265 N CB -0.256 38.216 38.487 -0.026 0.000 0.993 265 N HN 0.865 nan 8.380 nan 0.000 0.426 266 E N 1.230 121.427 120.200 -0.006 0.000 2.023 266 E HA -0.118 4.238 4.350 0.009 0.000 0.196 266 E C 1.866 178.472 176.600 0.009 0.000 1.003 266 E CA 1.353 57.759 56.400 0.010 0.000 0.809 266 E CB -0.388 29.311 29.700 -0.001 0.000 0.755 266 E HN 0.025 nan 8.360 nan 0.000 0.449 267 V N 1.151 121.053 119.914 -0.020 0.000 2.407 267 V HA -0.279 3.847 4.120 0.009 0.000 0.248 267 V C 2.574 178.652 176.094 -0.026 0.000 1.055 267 V CA 2.144 64.426 62.300 -0.029 0.000 1.049 267 V CB -0.622 31.164 31.823 -0.061 0.000 0.662 267 V HN 0.463 nan 8.190 nan 0.000 0.455 268 M N 0.497 120.066 119.600 -0.051 0.000 2.080 268 M HA -0.130 4.355 4.480 0.009 0.000 0.260 268 M C 2.111 178.471 176.300 0.100 0.000 1.068 268 M CA 2.458 57.727 55.300 -0.052 0.000 1.109 268 M CB -0.675 31.847 32.600 -0.130 0.000 1.342 268 M HN 0.393 nan 8.290 nan 0.000 0.405 269 G N -0.203 108.691 108.800 0.156 0.000 2.446 269 G HA2 -0.268 3.698 3.960 0.009 0.000 0.217 269 G HA3 -0.268 3.698 3.960 0.009 0.000 0.217 269 G C 1.286 176.319 174.900 0.222 0.000 1.168 269 G CA 0.940 46.223 45.100 0.305 0.000 0.771 269 G HN 0.624 nan 8.290 nan 0.000 0.551 270 Q N -0.174 119.699 119.800 0.121 0.000 2.050 270 Q HA -0.071 4.274 4.340 0.009 0.000 0.202 270 Q C 2.852 178.903 176.000 0.085 0.000 0.980 270 Q CA 1.205 57.057 55.803 0.081 0.000 0.840 270 Q CB -0.157 28.606 28.738 0.042 0.000 0.898 270 Q HN 0.421 nan 8.270 nan 0.000 0.424 271 R N -0.513 120.038 120.500 0.086 0.000 2.075 271 R HA -0.165 4.180 4.340 0.009 0.000 0.232 271 R C 2.143 178.515 176.300 0.118 0.000 1.126 271 R CA 1.454 57.598 56.100 0.073 0.000 0.963 271 R CB -0.375 29.947 30.300 0.036 0.000 0.858 271 R HN 0.334 nan 8.270 nan 0.000 0.435 272 Y N 1.598 121.934 120.300 0.060 0.000 2.181 272 Y HA -0.221 4.312 4.550 -0.028 0.000 0.288 272 Y C 2.588 178.506 175.900 0.031 0.000 1.146 272 Y CA 1.572 59.717 58.100 0.075 0.000 1.164 272 Y CB -0.044 38.550 38.460 0.223 0.000 0.982 272 Y HN -0.118 nan 8.280 nan 0.000 0.515 273 R N 0.402 120.951 120.500 0.082 0.000 2.081 273 R HA -0.173 4.173 4.340 0.009 0.000 0.235 273 R C 2.307 178.558 176.300 -0.081 0.000 1.131 273 R CA 1.395 57.468 56.100 -0.045 0.000 0.960 273 R CB -0.579 29.739 30.300 0.031 0.000 0.856 273 R HN 0.449 nan 8.270 nan 0.000 0.436 274 A N 0.610 123.415 122.820 -0.026 0.000 1.898 274 A HA -0.049 4.276 4.320 0.009 0.000 0.216 274 A C 2.338 179.913 177.584 -0.014 0.000 1.181 274 A CA 1.542 53.571 52.037 -0.013 0.000 0.620 274 A CB -0.687 18.321 19.000 0.012 0.000 0.819 274 A HN 0.544 nan 8.150 nan 0.000 0.442 275 A N -0.952 121.846 122.820 -0.036 0.000 1.898 275 A HA -0.066 4.260 4.320 0.009 0.000 0.216 275 A C 2.165 179.713 177.584 -0.061 0.000 1.181 275 A CA 1.806 53.838 52.037 -0.007 0.000 0.620 275 A CB -0.446 18.514 19.000 -0.066 0.000 0.819 275 A HN 0.412 nan 8.150 nan 0.000 0.442 276 M N -0.328 119.120 119.600 -0.253 0.000 2.117 276 M HA -0.097 4.389 4.480 0.009 0.000 0.262 276 M C 2.509 178.754 176.300 -0.092 0.000 1.065 276 M CA 1.527 56.669 55.300 -0.262 0.000 1.114 276 M CB -1.480 30.837 32.600 -0.472 0.000 1.361 276 M HN 0.487 nan 8.290 nan 0.000 0.408 277 A N 0.106 122.881 122.820 -0.074 0.000 1.940 277 A HA -0.218 4.108 4.320 0.009 0.000 0.219 277 A C 2.325 179.909 177.584 -0.001 0.000 1.176 277 A CA 2.054 54.069 52.037 -0.038 0.000 0.631 277 A CB -0.656 18.322 19.000 -0.037 0.000 0.814 277 A HN 0.515 nan 8.150 nan 0.000 0.446 278 K N -1.019 119.407 120.400 0.043 0.000 2.057 278 K HA -0.055 4.270 4.320 0.009 0.000 0.206 278 K C 2.104 178.773 176.600 0.114 0.000 1.050 278 K CA 1.525 57.852 56.287 0.066 0.000 0.935 278 K CB -0.230 32.343 32.500 0.121 0.000 0.715 278 K HN 0.492 nan 8.250 nan 0.000 0.439 279 M N 0.921 120.673 119.600 0.254 0.000 2.229 279 M HA -0.145 4.341 4.480 0.009 0.000 0.264 279 M C 1.843 178.231 176.300 0.147 0.000 1.063 279 M CA 1.852 57.350 55.300 0.330 0.000 1.114 279 M CB -0.043 32.735 32.600 0.298 0.000 1.387 279 M HN 0.240 nan 8.290 nan 0.000 0.420 280 S N -0.370 115.373 115.700 0.072 0.000 2.474 280 S HA -0.063 4.413 4.470 0.009 0.000 0.235 280 S C 1.216 175.825 174.600 0.014 0.000 0.997 280 S CA 0.951 59.170 58.200 0.032 0.000 0.949 280 S CB -0.923 62.271 63.200 -0.011 0.000 0.766 280 S HN 0.544 nan 8.310 nan 0.000 0.517 281 V N -1.376 118.549 119.914 0.018 0.000 3.319 281 V HA 0.484 4.610 4.120 0.009 0.000 0.317 281 V C 0.284 176.400 176.094 0.035 0.000 1.411 281 V CA -0.676 61.653 62.300 0.048 0.000 1.112 281 V CB -0.828 30.996 31.823 0.002 0.000 1.031 281 V HN 0.364 nan 8.190 nan 0.000 0.448 282 L N 2.838 124.020 121.223 -0.069 0.000 2.534 282 L HA 0.486 4.831 4.340 0.009 0.000 0.271 282 L C 1.505 178.074 176.870 -0.502 0.000 1.178 282 L CA 1.316 55.890 54.840 -0.443 0.000 0.907 282 L CB 0.144 41.954 42.059 -0.415 0.000 1.164 282 L HN 0.597 nan 8.230 nan 0.000 0.482 283 G N 2.557 110.852 108.800 -0.842 0.000 2.175 283 G HA2 -0.269 3.697 3.960 0.009 0.000 0.244 283 G HA3 -0.269 3.697 3.960 0.009 0.000 0.244 283 G C -0.221 174.242 174.900 -0.727 0.000 0.982 283 G CA -0.378 44.334 45.100 -0.646 0.000 0.641 283 G HN 0.451 nan 8.290 nan 0.000 0.527 284 F N -0.327 119.538 119.950 -0.141 0.000 2.650 284 F HA 0.629 5.161 4.527 0.007 0.000 0.320 284 F C -0.369 175.391 175.800 -0.068 0.000 1.091 284 F CA -1.019 56.940 58.000 -0.069 0.000 0.962 284 F CB 1.682 40.644 39.000 -0.062 0.000 1.363 284 F HN -0.045 nan 8.300 nan 0.000 0.482 285 D N 0.480 120.983 120.400 0.172 0.000 2.392 285 D HA 0.263 4.908 4.640 0.009 0.000 0.228 285 D C 1.025 177.355 176.300 0.050 0.000 1.074 285 D CA -0.605 53.439 54.000 0.074 0.000 0.838 285 D CB 0.959 41.791 40.800 0.054 0.000 1.067 285 D HN 0.589 nan 8.370 nan 0.000 0.511 286 R N 3.357 123.867 120.500 0.016 0.000 2.139 286 R HA -0.183 4.163 4.340 0.009 0.000 0.243 286 R C 0.660 176.944 176.300 -0.026 0.000 1.145 286 R CA 1.040 57.128 56.100 -0.020 0.000 0.976 286 R CB -0.423 29.859 30.300 -0.030 0.000 0.866 286 R HN 0.279 nan 8.270 nan 0.000 0.449 287 N N 1.146 119.839 118.700 -0.011 0.000 2.453 287 N HA -0.074 4.671 4.740 0.009 0.000 0.183 287 N C 1.241 176.745 175.510 -0.010 0.000 1.041 287 N CA 1.382 54.425 53.050 -0.012 0.000 0.900 287 N CB 0.055 38.540 38.487 -0.004 0.000 0.961 287 N HN 0.480 nan 8.380 nan 0.000 0.443 288 A N 0.139 122.959 122.820 -0.001 0.000 2.275 288 A HA 0.258 4.584 4.320 0.009 0.000 0.212 288 A C 0.791 178.363 177.584 -0.021 0.000 1.201 288 A CA -0.072 51.967 52.037 0.004 0.000 0.843 288 A CB 0.095 19.116 19.000 0.034 0.000 0.873 288 A HN 0.077 nan 8.150 nan 0.000 0.492 289 L N -0.775 120.416 121.223 -0.052 0.000 2.332 289 L HA 0.452 4.798 4.340 0.009 0.000 0.269 289 L C -0.185 176.621 176.870 -0.107 0.000 1.016 289 L CA -0.689 54.089 54.840 -0.104 0.000 0.809 289 L CB 1.959 43.920 42.059 -0.163 0.000 1.280 289 L HN -0.059 nan 8.230 nan 0.000 0.447 290 T N -0.295 114.177 114.554 -0.137 0.000 2.824 290 T HA 0.155 4.510 4.350 0.009 0.000 0.280 290 T C -0.609 173.985 174.700 -0.177 0.000 0.995 290 T CA -0.417 61.614 62.100 -0.116 0.000 1.009 290 T CB 1.289 70.113 68.868 -0.072 0.000 0.955 290 T HN 0.389 nan 8.240 nan 0.000 0.452 291 D N 1.624 121.949 120.400 -0.125 0.000 2.325 291 D HA 0.168 4.813 4.640 0.009 0.000 0.251 291 D C -0.343 175.900 176.300 -0.094 0.000 1.196 291 D CA -0.451 53.469 54.000 -0.132 0.000 0.866 291 D CB 0.524 41.279 40.800 -0.074 0.000 1.101 291 D HN 0.511 nan 8.370 nan 0.000 0.476 292 c N 3.152 121.675 118.600 -0.130 0.000 2.778 292 c HA 0.180 4.756 4.570 0.009 0.000 0.252 292 c C 1.888 176.044 174.090 0.111 0.000 1.693 292 c CA -0.455 55.876 56.329 0.004 0.000 1.724 292 c CB -1.042 41.470 42.510 0.004 0.000 3.153 292 c HN 0.571 nan 8.230 nan 0.000 0.493 293 S N 1.906 117.639 115.700 0.054 0.000 2.447 293 S HA -0.150 4.326 4.470 0.009 0.000 0.233 293 S C 1.661 176.289 174.600 0.046 0.000 1.006 293 S CA 1.753 59.992 58.200 0.065 0.000 0.957 293 S CB -0.204 63.008 63.200 0.020 0.000 0.773 293 S HN 0.912 nan 8.310 nan 0.000 0.507 294 D N 0.953 121.386 120.400 0.056 0.000 2.378 294 D HA -0.026 4.620 4.640 0.009 0.000 0.227 294 D C 1.251 177.592 176.300 0.067 0.000 1.012 294 D CA 0.261 54.301 54.000 0.068 0.000 0.905 294 D CB -0.341 40.516 40.800 0.096 0.000 0.895 294 D HN 0.281 nan 8.370 nan 0.000 0.532 295 V N 0.376 120.289 119.914 -0.002 0.000 3.235 295 V HA 0.032 4.158 4.120 0.009 0.000 0.259 295 V C 0.958 176.986 176.094 -0.110 0.000 1.133 295 V CA 0.189 62.383 62.300 -0.176 0.000 1.128 295 V CB -0.322 31.300 31.823 -0.335 0.000 0.757 295 V HN 0.208 nan 8.190 nan 0.000 0.469 296 I N 3.666 124.185 120.570 -0.085 0.000 2.396 296 I HA 0.259 4.434 4.170 0.009 0.000 0.289 296 I C -1.839 174.224 176.117 -0.090 0.000 1.056 296 I CA -2.662 58.548 61.300 -0.150 0.000 1.365 296 I CB 0.366 38.266 38.000 -0.167 0.000 1.407 296 I HN 0.150 nan 8.210 nan 0.000 0.509 297 P HA 0.197 nan 4.420 nan 0.000 0.274 297 P C -0.429 176.830 177.300 -0.068 0.000 1.246 297 P CA -0.418 62.650 63.100 -0.054 0.000 0.795 297 P CB 0.825 32.497 31.700 -0.046 0.000 1.006 298 S N -0.259 115.416 115.700 -0.043 0.000 2.586 298 S HA 0.539 5.014 4.470 0.009 0.000 0.274 298 S C 0.305 174.873 174.600 -0.053 0.000 1.281 298 S CA -0.492 57.682 58.200 -0.045 0.000 1.035 298 S CB 0.842 64.028 63.200 -0.023 0.000 0.962 298 S HN 0.667 nan 8.310 nan 0.000 0.512 299 A N 1.777 124.561 122.820 -0.060 0.000 2.286 299 A HA 0.627 4.953 4.320 0.009 0.000 0.286 299 A C 0.386 177.949 177.584 -0.035 0.000 1.097 299 A CA -0.787 51.213 52.037 -0.062 0.000 0.821 299 A CB 0.088 19.041 19.000 -0.078 0.000 1.076 299 A HN 0.971 nan 8.150 nan 0.000 0.490 300 V N 0.515 120.410 119.914 -0.030 0.000 2.843 300 V HA 0.371 4.497 4.120 0.009 0.000 0.305 300 V C 0.572 176.662 176.094 -0.008 0.000 1.065 300 V CA -0.368 61.922 62.300 -0.016 0.000 1.116 300 V CB 0.176 31.990 31.823 -0.015 0.000 0.968 300 V HN 0.760 nan 8.190 nan 0.000 0.487 301 S N 3.087 118.786 115.700 -0.002 0.000 2.579 301 S HA 0.156 4.631 4.470 0.009 0.000 0.275 301 S C 0.274 174.879 174.600 0.008 0.000 1.345 301 S CA -0.329 57.874 58.200 0.005 0.000 1.031 301 S CB 0.058 63.261 63.200 0.004 0.000 0.892 301 S HN 1.016 nan 8.310 nan 0.000 0.529 302 N N 1.481 120.189 118.700 0.014 0.000 2.518 302 N HA 0.198 4.944 4.740 0.009 0.000 0.254 302 N C -0.321 175.194 175.510 0.008 0.000 0.979 302 N CA -0.452 52.605 53.050 0.013 0.000 0.930 302 N CB 0.304 38.804 38.487 0.022 0.000 1.152 302 N HN 0.438 nan 8.380 nan 0.000 0.505 303 N N 1.839 120.542 118.700 0.005 0.000 2.336 303 N HA 0.034 4.779 4.740 0.009 0.000 0.189 303 N C 0.115 175.626 175.510 0.001 0.000 1.113 303 N CA -0.028 53.024 53.050 0.003 0.000 0.858 303 N CB 0.611 39.099 38.487 0.002 0.000 0.970 303 N HN 0.497 nan 8.380 nan 0.000 0.471 304 A N 0.852 123.672 122.820 0.001 0.000 2.425 304 A HA 0.574 4.900 4.320 0.009 0.000 0.249 304 A C 0.465 178.048 177.584 -0.001 0.000 1.084 304 A CA -0.336 51.701 52.037 0.000 0.000 0.781 304 A CB 0.325 19.325 19.000 -0.000 0.000 1.019 304 A HN 0.226 nan 8.150 nan 0.000 0.490 305 A N 3.203 126.023 122.820 -0.000 0.000 2.279 305 A HA 0.708 5.034 4.320 0.009 0.000 0.303 305 A C -2.421 175.165 177.584 0.003 0.000 1.108 305 A CA -1.585 50.452 52.037 -0.000 0.000 0.830 305 A CB -0.288 18.713 19.000 0.001 0.000 1.106 305 A HN 0.655 nan 8.150 nan 0.000 0.493 306 P HA 0.367 nan 4.420 nan 0.000 0.271 306 P C -0.713 176.602 177.300 0.025 0.000 1.216 306 P CA 0.021 63.129 63.100 0.012 0.000 0.776 306 P CB 0.854 32.556 31.700 0.004 0.000 0.881 307 V N 0.130 120.067 119.914 0.038 0.000 3.114 307 V HA 0.553 4.679 4.120 0.009 0.000 0.308 307 V C -0.814 175.319 176.094 0.066 0.000 1.168 307 V CA -1.014 61.312 62.300 0.044 0.000 1.015 307 V CB 2.096 33.935 31.823 0.026 0.000 1.050 307 V HN 0.261 nan 8.190 nan 0.000 0.433 308 I N 4.722 125.334 120.570 0.070 0.000 2.297 308 I HA 0.432 4.607 4.170 0.009 0.000 0.291 308 I C -2.047 174.107 176.117 0.062 0.000 1.033 308 I CA -1.695 59.657 61.300 0.087 0.000 1.253 308 I CB 1.890 39.938 38.000 0.082 0.000 1.396 308 I HN 0.596 nan 8.210 nan 0.000 0.476 309 P HA 0.154 nan 4.420 nan 0.000 0.279 309 P C 0.587 177.873 177.300 -0.023 0.000 1.276 309 P CA -0.005 63.091 63.100 -0.007 0.000 0.801 309 P CB 0.871 32.529 31.700 -0.069 0.000 1.127 310 G N -0.809 107.927 108.800 -0.106 0.000 2.258 310 G HA2 -0.151 3.814 3.960 0.009 0.000 0.274 310 G HA3 -0.151 3.814 3.960 0.009 0.000 0.274 310 G C 0.896 175.783 174.900 -0.022 0.000 1.021 310 G CA 0.756 45.801 45.100 -0.091 0.000 0.798 310 G HN 1.069 nan 8.290 nan 0.000 0.507 311 G N -1.949 106.844 108.800 -0.012 0.000 2.184 311 G HA2 -0.251 3.715 3.960 0.009 0.000 0.264 311 G HA3 -0.251 3.715 3.960 0.009 0.000 0.264 311 G C 0.508 175.416 174.900 0.014 0.000 0.975 311 G CA 0.722 45.822 45.100 0.000 0.000 0.642 311 G HN 1.339 nan 8.290 nan 0.000 0.536 312 L N 1.083 122.324 121.223 0.030 0.000 2.418 312 L HA 0.649 4.995 4.340 0.009 0.000 0.265 312 L C 1.302 178.188 176.870 0.028 0.000 1.143 312 L CA 0.083 54.946 54.840 0.038 0.000 0.809 312 L CB 1.157 43.260 42.059 0.073 0.000 1.124 312 L HN 0.414 nan 8.230 nan 0.000 0.456 313 T N -2.311 112.250 114.554 0.013 0.000 2.807 313 T HA 0.203 4.558 4.350 0.009 0.000 0.277 313 T C 0.740 175.432 174.700 -0.012 0.000 1.006 313 T CA -0.549 61.555 62.100 0.006 0.000 1.006 313 T CB 1.450 70.316 68.868 -0.003 0.000 1.274 313 T HN 0.261 nan 8.240 nan 0.000 0.569 314 V N 0.705 120.607 119.914 -0.020 0.000 2.688 314 V HA -0.106 4.019 4.120 0.009 0.000 0.256 314 V C 1.590 177.598 176.094 -0.143 0.000 1.084 314 V CA 2.138 64.390 62.300 -0.080 0.000 1.103 314 V CB -1.101 30.693 31.823 -0.048 0.000 0.688 314 V HN 0.835 nan 8.190 nan 0.000 0.480 315 D N -0.212 120.136 120.400 -0.087 0.000 2.350 315 D HA -0.113 4.532 4.640 0.009 0.000 0.216 315 D C 1.450 177.697 176.300 -0.088 0.000 0.968 315 D CA 1.229 55.176 54.000 -0.088 0.000 0.894 315 D CB -0.019 40.749 40.800 -0.053 0.000 0.909 315 D HN 0.557 nan 8.370 nan 0.000 0.520 316 D N -0.244 120.110 120.400 -0.077 0.000 2.339 316 D HA -0.000 4.645 4.640 0.009 0.000 0.217 316 D C 0.322 176.569 176.300 -0.088 0.000 1.050 316 D CA -0.103 53.860 54.000 -0.062 0.000 0.856 316 D CB 0.363 41.149 40.800 -0.024 0.000 0.922 316 D HN -0.034 nan 8.370 nan 0.000 0.518 317 I N 1.723 122.205 120.570 -0.147 0.000 2.474 317 I HA 0.094 4.270 4.170 0.009 0.000 0.287 317 I C 0.470 176.473 176.117 -0.190 0.000 1.048 317 I CA -0.108 61.079 61.300 -0.189 0.000 1.383 317 I CB 1.036 38.802 38.000 -0.390 0.000 1.412 317 I HN -0.029 nan 8.210 nan 0.000 0.531 318 E N 5.435 125.554 120.200 -0.133 0.000 1.964 318 E HA 0.176 4.532 4.350 0.009 0.000 0.264 318 E C -0.498 176.042 176.600 -0.100 0.000 1.120 318 E CA -0.421 55.911 56.400 -0.113 0.000 1.061 318 E CB 0.638 30.279 29.700 -0.097 0.000 1.190 318 E HN 0.301 nan 8.360 nan 0.000 0.459 319 V N 2.456 122.290 119.914 -0.134 0.000 2.506 319 V HA -0.135 3.990 4.120 0.009 0.000 0.296 319 V C 1.052 177.141 176.094 -0.008 0.000 1.004 319 V CA 0.881 63.144 62.300 -0.062 0.000 1.150 319 V CB 0.530 32.300 31.823 -0.089 0.000 0.911 319 V HN 0.579 nan 8.190 nan 0.000 0.476 320 S N 2.291 118.010 115.700 0.031 0.000 2.539 320 S HA 0.075 4.550 4.470 0.009 0.000 0.221 320 S C 0.492 175.111 174.600 0.032 0.000 0.987 320 S CA -0.014 58.189 58.200 0.006 0.000 0.929 320 S CB 0.392 63.570 63.200 -0.036 0.000 0.832 320 S HN 0.850 nan 8.310 nan 0.000 0.492 321 c N 4.494 123.137 118.600 0.073 0.000 3.414 321 c HA 0.433 5.009 4.570 0.009 0.000 0.208 321 c C -1.810 172.326 174.090 0.077 0.000 1.422 321 c CA -1.881 54.489 56.329 0.068 0.000 1.437 321 c CB 0.144 42.701 42.510 0.078 0.000 1.850 321 c HN 0.264 nan 8.230 nan 0.000 0.481 322 P HA -0.082 nan 4.420 nan 0.000 0.230 322 P C 1.397 178.723 177.300 0.043 0.000 1.158 322 P CA 1.347 64.477 63.100 0.050 0.000 0.769 322 P CB 0.048 31.763 31.700 0.025 0.000 0.807 323 S N -1.764 113.957 115.700 0.036 0.000 2.474 323 S HA -0.027 4.449 4.470 0.009 0.000 0.235 323 S C 0.817 175.435 174.600 0.029 0.000 0.997 323 S CA 0.447 58.663 58.200 0.027 0.000 0.949 323 S CB -0.485 62.728 63.200 0.021 0.000 0.766 323 S HN 0.063 nan 8.310 nan 0.000 0.517 324 E N 1.836 122.059 120.200 0.039 0.000 2.238 324 E HA 0.485 4.841 4.350 0.009 0.000 0.267 324 E C -3.055 173.576 176.600 0.053 0.000 0.887 324 E CA -2.811 53.609 56.400 0.033 0.000 0.769 324 E CB 1.354 31.066 29.700 0.019 0.000 1.187 324 E HN 0.093 nan 8.360 nan 0.000 0.416 325 P HA -0.009 nan 4.420 nan 0.000 0.262 325 P C -0.493 176.854 177.300 0.078 0.000 1.182 325 P CA 0.161 63.300 63.100 0.064 0.000 0.761 325 P CB 0.091 31.811 31.700 0.034 0.000 0.795 326 F N 6.081 126.033 119.950 0.003 0.000 2.438 326 F HA 0.273 4.811 4.527 0.019 0.000 0.356 326 F C -1.420 174.382 175.800 0.003 0.000 1.099 326 F CA -2.124 55.880 58.000 0.006 0.000 1.185 326 F CB 0.144 39.149 39.000 0.008 0.000 1.115 326 F HN 0.297 nan 8.300 nan 0.000 0.526 327 P HA -0.013 nan 4.420 nan 0.000 0.269 327 P C -1.020 176.262 177.300 -0.029 0.000 1.217 327 P CA -0.101 62.880 63.100 -0.198 0.000 0.783 327 P CB 0.616 32.141 31.700 -0.292 0.000 0.898 328 E N 1.287 121.492 120.200 0.008 0.000 2.259 328 E HA 0.381 4.737 4.350 0.009 0.000 0.281 328 E C 0.020 176.645 176.600 0.043 0.000 1.037 328 E CA -0.199 56.236 56.400 0.058 0.000 0.854 328 E CB 0.712 30.434 29.700 0.037 0.000 1.051 328 E HN 0.379 nan 8.360 nan 0.000 0.409 329 I N 1.510 122.131 120.570 0.086 0.000 2.582 329 I HA 0.330 4.506 4.170 0.009 0.000 0.292 329 I C 0.202 176.357 176.117 0.065 0.000 1.066 329 I CA -1.091 60.252 61.300 0.071 0.000 1.053 329 I CB 1.991 40.059 38.000 0.114 0.000 1.241 329 I HN 0.422 nan 8.210 nan 0.000 0.421 330 A N 4.187 127.033 122.820 0.042 0.000 2.492 330 A HA 0.637 4.963 4.320 0.009 0.000 0.236 330 A C 0.062 177.670 177.584 0.040 0.000 1.078 330 A CA 0.051 52.108 52.037 0.034 0.000 0.773 330 A CB 0.242 19.255 19.000 0.022 0.000 1.023 330 A HN 0.866 nan 8.150 nan 0.000 0.504 331 A N 0.603 123.441 122.820 0.030 0.000 2.343 331 A HA 0.710 5.036 4.320 0.009 0.000 0.308 331 A C 0.055 177.648 177.584 0.015 0.000 1.092 331 A CA 0.119 52.172 52.037 0.028 0.000 0.751 331 A CB 0.940 19.956 19.000 0.027 0.000 1.203 331 A HN 2.163 nan 8.150 nan 0.000 0.452 332 A N 2.025 124.851 122.820 0.010 0.000 2.306 332 A HA 0.700 5.026 4.320 0.009 0.000 0.314 332 A C 0.808 178.387 177.584 -0.008 0.000 1.164 332 A CA 0.163 52.198 52.037 -0.003 0.000 0.822 332 A CB 0.231 19.223 19.000 -0.013 0.000 1.130 332 A HN 1.922 nan 8.150 nan 0.000 0.496 333 S N 1.818 117.511 115.700 -0.011 0.000 2.596 333 S HA 0.482 4.958 4.470 0.009 0.000 0.260 333 S C 0.831 175.418 174.600 -0.023 0.000 1.336 333 S CA -0.068 58.124 58.200 -0.013 0.000 0.993 333 S CB 0.327 63.520 63.200 -0.011 0.000 0.923 333 S HN 1.438 nan 8.310 nan 0.000 0.567 334 G N 0.680 109.468 108.800 -0.020 0.000 2.570 334 G HA2 0.498 4.464 3.960 0.009 0.000 0.276 334 G HA3 0.498 4.464 3.960 0.009 0.000 0.276 334 G C -2.022 172.858 174.900 -0.033 0.000 1.346 334 G CA -1.114 43.970 45.100 -0.028 0.000 1.034 334 G HN 0.743 nan 8.290 nan 0.000 0.512 335 P HA 0.301 nan 4.420 nan 0.000 0.293 335 P C -0.583 176.681 177.300 -0.060 0.000 1.304 335 P CA -0.846 62.233 63.100 -0.034 0.000 0.767 335 P CB 0.791 32.476 31.700 -0.025 0.000 1.247 336 L N 2.273 123.470 121.223 -0.043 0.000 2.559 336 L HA 0.164 4.510 4.340 0.009 0.000 0.274 336 L C -1.742 175.052 176.870 -0.127 0.000 1.205 336 L CA -0.931 53.871 54.840 -0.064 0.000 0.907 336 L CB -0.809 41.265 42.059 0.025 0.000 1.153 336 L HN 0.329 nan 8.230 nan 0.000 0.490 337 P HA 0.322 nan 4.420 nan 0.000 0.276 337 P C -1.704 175.502 177.300 -0.158 0.000 1.252 337 P CA -0.699 62.228 63.100 -0.288 0.000 0.802 337 P CB 1.222 32.631 31.700 -0.485 0.000 1.035 338 A N 2.765 125.546 122.820 -0.065 0.000 2.409 338 A HA 0.471 4.797 4.320 0.009 0.000 0.300 338 A C 0.090 177.695 177.584 0.035 0.000 1.273 338 A CA -0.772 51.283 52.037 0.029 0.000 0.774 338 A CB 0.033 19.050 19.000 0.029 0.000 1.144 338 A HN 0.443 nan 8.150 nan 0.000 0.472 339 L N 2.068 123.345 121.223 0.090 0.000 2.453 339 L HA 0.404 4.750 4.340 0.009 0.000 0.272 339 L C 0.998 177.909 176.870 0.069 0.000 1.182 339 L CA -0.184 54.706 54.840 0.083 0.000 0.858 339 L CB 0.886 43.034 42.059 0.147 0.000 1.120 339 L HN 0.745 nan 8.230 nan 0.000 0.474 340 A N 5.810 128.658 122.820 0.046 0.000 2.286 340 A HA 0.650 4.975 4.320 0.009 0.000 0.286 340 A C -2.110 175.498 177.584 0.040 0.000 1.097 340 A CA -1.379 50.683 52.037 0.041 0.000 0.821 340 A CB -0.025 18.992 19.000 0.028 0.000 1.076 340 A HN 0.561 nan 8.150 nan 0.000 0.490 341 P HA 0.254 nan 4.420 nan 0.000 0.269 341 P C -0.195 177.107 177.300 0.003 0.000 1.215 341 P CA 0.133 63.247 63.100 0.023 0.000 0.780 341 P CB 0.548 32.278 31.700 0.049 0.000 0.898 342 A N 4.365 127.165 122.820 -0.033 0.000 2.477 342 A HA 0.364 4.690 4.320 0.009 0.000 0.246 342 A C -1.476 176.090 177.584 -0.030 0.000 1.078 342 A CA -0.951 51.062 52.037 -0.039 0.000 0.770 342 A CB -1.223 17.733 19.000 -0.073 0.000 1.011 342 A HN 0.483 nan 8.150 nan 0.000 0.494 343 P HA 0.000 nan 4.420 nan 0.000 0.216 343 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 343 P CB 0.000 31.699 31.700 -0.002 0.000 0.726