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 2asi_1_A DATA FIRST_RESID 5 DATA SEQUENCE GSVDTPGYYD FDLEEYAIPV SIGTPGQDFL LLFDTGSSDT WVPHKGcTKS DATA SEQUENCE EGcVGSRFFD PSASSTFKAT NYNLNITYGT XGANGLYFED SIAIGDITVT DATA SEQUENCE KQILAYVDNV RGPTAEQSPN ADIFLDGLFG AAYPDNTAME AEYGSTYNTV DATA SEQUENCE HVNLYKQGLI SSPLFSVYMN TNSGTGEVVF GGVNNTLLGG DIAYTDVMSR DATA SEQUENCE YGGYYFWDAP VTGITVDGSA AVRFSRPQAF TIDTGTNFFI MPSSAASKIV DATA SEQUENCE KAALPDATET QQGWVVPcAS YQNSKSTISI VMQKSGSSSD TIEISVPVSK DATA SEQUENCE MLLPVDQSNE TcMFIILPDG GNQYIVGNLF LRFFVNVYDF GNNRIGFAPL DATA SEQUENCE ASAYENE 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.961 174.900 0.102 0.000 0.946 5 G CA 0.000 45.144 45.100 0.074 0.000 0.502 6 S N -1.345 114.416 115.700 0.102 0.000 2.570 6 S HA 0.768 5.238 4.470 0.000 0.000 0.286 6 S C -1.127 173.555 174.600 0.137 0.000 1.099 6 S CA -0.702 57.581 58.200 0.138 0.000 0.913 6 S CB 1.959 65.231 63.200 0.120 0.000 1.085 6 S HN 1.100 nan 8.310 nan 0.000 0.480 7 V N 2.211 122.243 119.914 0.196 0.000 2.398 7 V HA 0.497 4.617 4.120 0.000 0.000 0.286 7 V C -1.029 175.198 176.094 0.223 0.000 1.026 7 V CA -0.532 61.876 62.300 0.180 0.000 0.868 7 V CB 1.293 33.211 31.823 0.159 0.000 0.982 7 V HN 0.911 nan 8.190 nan 0.000 0.443 8 D N 2.171 122.649 120.400 0.129 0.000 2.248 8 D HA 0.692 5.332 4.640 0.000 0.000 0.246 8 D C -0.193 176.136 176.300 0.048 0.000 1.027 8 D CA -0.096 53.953 54.000 0.082 0.000 0.853 8 D CB 2.131 42.955 40.800 0.039 0.000 1.243 8 D HN 0.570 nan 8.370 nan 0.000 0.462 9 T N 0.227 114.776 114.554 -0.008 0.000 2.923 9 T HA 0.565 4.915 4.350 0.000 0.000 0.311 9 T C -2.929 171.654 174.700 -0.194 0.000 1.183 9 T CA -2.105 59.950 62.100 -0.076 0.000 1.020 9 T CB 1.518 70.354 68.868 -0.053 0.000 1.165 9 T HN -0.043 nan 8.240 nan 0.000 0.482 10 P HA 0.450 nan 4.420 nan 0.000 0.275 10 P C -0.703 176.144 177.300 -0.755 0.000 1.228 10 P CA -0.152 62.676 63.100 -0.453 0.000 0.786 10 P CB 0.659 32.067 31.700 -0.487 0.000 0.927 11 G N 1.668 110.024 108.800 -0.739 0.000 2.478 11 G HA2 0.530 4.490 3.960 0.000 0.000 0.317 11 G HA3 0.530 4.490 3.960 0.000 0.000 0.317 11 G C -1.691 172.691 174.900 -0.863 0.000 1.259 11 G CA -0.186 44.308 45.100 -1.010 0.000 0.933 11 G HN 0.251 nan 8.290 nan 0.000 0.478 12 Y N 0.812 120.765 120.300 -0.579 0.000 2.341 12 Y HA 0.354 4.904 4.550 0.000 0.000 0.337 12 Y C -0.393 175.342 175.900 -0.276 0.000 1.014 12 Y CA -1.553 56.367 58.100 -0.300 0.000 1.111 12 Y CB 1.668 39.996 38.460 -0.220 0.000 1.194 12 Y HN 0.565 nan 8.280 nan 0.000 0.462 13 Y N 3.383 123.629 120.300 -0.089 0.000 2.404 13 Y HA 0.171 4.721 4.550 0.000 0.000 0.344 13 Y C 0.123 175.800 175.900 -0.371 0.000 0.995 13 Y CA -0.658 57.280 58.100 -0.269 0.000 1.201 13 Y CB 0.447 38.589 38.460 -0.530 0.000 1.151 13 Y HN 0.569 nan 8.280 nan 0.000 0.517 14 D N 5.845 125.898 120.400 -0.580 0.000 2.453 14 D HA -0.003 4.637 4.640 0.000 0.000 0.223 14 D C 0.447 176.594 176.300 -0.256 0.000 1.183 14 D CA 0.142 53.959 54.000 -0.304 0.000 0.933 14 D CB -0.186 40.452 40.800 -0.269 0.000 1.038 14 D HN 0.551 nan 8.370 nan 0.000 0.513 15 F N 1.194 121.198 119.950 0.090 0.000 2.250 15 F HA -0.145 4.382 4.527 0.001 0.000 0.301 15 F C 2.065 177.913 175.800 0.079 0.000 1.077 15 F CA 0.810 58.923 58.000 0.189 0.000 1.348 15 F CB 0.028 39.126 39.000 0.163 0.000 1.040 15 F HN 0.325 nan 8.300 nan 0.000 0.509 16 D N -0.214 120.298 120.400 0.188 0.000 2.183 16 D HA -0.062 4.578 4.640 0.000 0.000 0.203 16 D C 2.180 178.504 176.300 0.040 0.000 0.969 16 D CA 1.129 55.190 54.000 0.102 0.000 0.842 16 D CB -0.052 40.788 40.800 0.066 0.000 0.957 16 D HN 0.303 nan 8.370 nan 0.000 0.484 17 L N -0.162 121.042 121.223 -0.032 0.000 2.638 17 L HA 0.131 4.471 4.340 0.000 0.000 0.232 17 L C -0.169 176.639 176.870 -0.103 0.000 1.099 17 L CA 0.066 54.863 54.840 -0.072 0.000 0.883 17 L CB 0.450 42.434 42.059 -0.127 0.000 1.136 17 L HN -0.133 nan 8.230 nan 0.000 0.492 18 E N 1.297 121.421 120.200 -0.127 0.000 2.287 18 E HA -0.162 4.188 4.350 0.000 0.000 0.229 18 E C -0.537 175.857 176.600 -0.343 0.000 1.194 18 E CA 0.272 56.593 56.400 -0.132 0.000 0.704 18 E CB -0.920 28.792 29.700 0.021 0.000 1.216 18 E HN 0.353 nan 8.360 nan 0.000 0.381 19 E N 0.104 119.946 120.200 -0.597 0.000 2.340 19 E HA 0.346 4.696 4.350 0.000 0.000 0.273 19 E C -1.162 175.092 176.600 -0.575 0.000 0.891 19 E CA -0.871 55.272 56.400 -0.429 0.000 0.757 19 E CB 1.495 31.043 29.700 -0.253 0.000 1.231 19 E HN 0.182 nan 8.360 nan 0.000 0.439 20 Y N 0.905 120.935 120.300 -0.450 0.000 2.342 20 Y HA 0.585 5.135 4.550 0.000 0.000 0.334 20 Y C -0.855 174.931 175.900 -0.190 0.000 1.067 20 Y CA -0.533 57.361 58.100 -0.343 0.000 1.128 20 Y CB 1.280 39.623 38.460 -0.195 0.000 1.200 20 Y HN 0.582 nan 8.280 nan 0.000 0.464 21 A N 6.577 129.077 122.820 -0.534 0.000 2.469 21 A HA 0.817 5.138 4.320 0.000 0.000 0.299 21 A C -1.452 175.817 177.584 -0.525 0.000 1.098 21 A CA -0.764 51.047 52.037 -0.376 0.000 0.737 21 A CB 1.097 19.983 19.000 -0.190 0.000 1.312 21 A HN 0.862 nan 8.150 nan 0.000 0.414 22 I N -1.008 119.366 120.570 -0.327 0.000 2.647 22 I HA 0.733 4.904 4.170 0.000 0.000 0.295 22 I C -2.859 173.157 176.117 -0.169 0.000 1.078 22 I CA -2.706 58.381 61.300 -0.355 0.000 1.048 22 I CB 2.820 40.587 38.000 -0.388 0.000 1.239 22 I HN 0.354 nan 8.210 nan 0.000 0.421 23 P HA 0.316 nan 4.420 nan 0.000 0.279 23 P C -0.940 176.357 177.300 -0.005 0.000 1.239 23 P CA -0.265 62.833 63.100 -0.004 0.000 0.789 23 P CB 2.382 34.107 31.700 0.042 0.000 0.933 24 V N 1.698 121.652 119.914 0.067 0.000 3.087 24 V HA 0.418 4.539 4.120 0.000 0.000 0.306 24 V C -0.725 175.464 176.094 0.159 0.000 1.187 24 V CA -0.476 61.883 62.300 0.097 0.000 0.999 24 V CB 2.586 34.481 31.823 0.119 0.000 1.049 24 V HN 0.622 nan 8.190 nan 0.000 0.431 25 S N 4.213 120.000 115.700 0.146 0.000 2.605 25 S HA 0.743 5.213 4.470 0.000 0.000 0.308 25 S C -1.031 173.693 174.600 0.207 0.000 1.113 25 S CA -0.419 57.879 58.200 0.163 0.000 1.049 25 S CB 0.661 63.921 63.200 0.099 0.000 1.001 25 S HN 0.485 nan 8.310 nan 0.000 0.480 26 I N 4.067 124.821 120.570 0.308 0.000 2.433 26 I HA 0.714 4.884 4.170 0.000 0.000 0.292 26 I C 0.673 177.034 176.117 0.407 0.000 1.001 26 I CA -0.220 61.258 61.300 0.297 0.000 1.119 26 I CB 1.621 39.747 38.000 0.211 0.000 1.289 26 I HN 0.909 nan 8.210 nan 0.000 0.438 27 G N 4.020 113.032 108.800 0.353 0.000 2.631 27 G HA2 -0.105 3.856 3.960 0.000 0.000 0.504 27 G HA3 -0.105 3.856 3.960 0.000 0.000 0.504 27 G C -0.696 174.350 174.900 0.242 0.000 1.306 27 G CA -0.896 44.437 45.100 0.389 0.000 0.897 27 G HN 0.561 nan 8.290 nan 0.000 0.520 28 T N 3.319 117.993 114.554 0.201 0.000 2.930 28 T HA 0.649 5.000 4.350 0.000 0.000 0.313 28 T C -2.299 172.456 174.700 0.092 0.000 1.019 28 T CA -0.415 61.762 62.100 0.129 0.000 1.004 28 T CB 2.431 71.366 68.868 0.111 0.000 0.987 28 T HN 0.681 nan 8.240 nan 0.000 0.456 29 P HA 0.277 nan 4.420 nan 0.000 0.274 29 P C 0.465 177.826 177.300 0.102 0.000 1.246 29 P CA -0.275 62.867 63.100 0.070 0.000 0.795 29 P CB 0.610 32.334 31.700 0.041 0.000 1.006 30 G N 1.360 110.222 108.800 0.103 0.000 2.380 30 G HA2 0.104 4.064 3.960 0.000 0.000 0.242 30 G HA3 0.104 4.064 3.960 0.000 0.000 0.242 30 G C -0.378 174.590 174.900 0.113 0.000 1.298 30 G CA -0.323 44.858 45.100 0.135 0.000 0.878 30 G HN 0.479 nan 8.290 nan 0.000 0.542 31 Q N 1.446 121.359 119.800 0.188 0.000 2.290 31 Q HA 0.202 4.542 4.340 0.000 0.000 0.259 31 Q C -0.863 175.082 176.000 -0.091 0.000 0.941 31 Q CA -0.684 55.164 55.803 0.075 0.000 0.912 31 Q CB 1.932 30.853 28.738 0.305 0.000 1.244 31 Q HN 0.534 nan 8.270 nan 0.000 0.441 32 D N 2.311 122.515 120.400 -0.326 0.000 2.255 32 D HA 0.448 5.088 4.640 0.000 0.000 0.249 32 D C -0.679 175.206 176.300 -0.692 0.000 1.078 32 D CA 0.321 54.134 54.000 -0.312 0.000 0.896 32 D CB 0.837 41.544 40.800 -0.154 0.000 1.194 32 D HN 0.250 nan 8.370 nan 0.000 0.429 33 F N 0.006 119.995 119.950 0.064 0.000 2.645 33 F HA 0.383 4.910 4.527 0.000 0.000 0.310 33 F C -0.374 175.444 175.800 0.031 0.000 1.102 33 F CA -0.937 57.095 58.000 0.052 0.000 0.952 33 F CB 1.472 40.508 39.000 0.060 0.000 1.326 33 F HN -0.026 nan 8.300 nan 0.000 0.456 34 L N 3.379 124.739 121.223 0.228 0.000 2.287 34 L HA 0.609 4.949 4.340 0.000 0.000 0.287 34 L C -1.191 175.716 176.870 0.062 0.000 1.022 34 L CA -0.535 54.370 54.840 0.110 0.000 0.814 34 L CB 1.347 43.457 42.059 0.085 0.000 1.217 34 L HN 0.432 nan 8.230 nan 0.000 0.420 35 L N 4.715 125.938 121.223 -0.001 0.000 2.362 35 L HA 0.445 4.786 4.340 0.000 0.000 0.275 35 L C -0.251 176.570 176.870 -0.081 0.000 0.998 35 L CA -0.731 54.074 54.840 -0.057 0.000 0.820 35 L CB 2.360 44.416 42.059 -0.005 0.000 1.270 35 L HN 0.495 nan 8.230 nan 0.000 0.415 36 L N 3.118 124.259 121.223 -0.136 0.000 2.597 36 L HA 0.089 4.429 4.340 0.000 0.000 0.271 36 L C -0.362 176.505 176.870 -0.005 0.000 1.157 36 L CA 0.030 54.805 54.840 -0.108 0.000 0.928 36 L CB 0.102 42.057 42.059 -0.173 0.000 1.216 36 L HN 0.448 nan 8.230 nan 0.000 0.481 37 F N 5.290 125.188 119.950 -0.086 0.000 2.487 37 F HA 0.091 4.619 4.527 0.000 0.000 0.364 37 F C 0.252 176.076 175.800 0.041 0.000 1.126 37 F CA -0.087 57.919 58.000 0.011 0.000 1.135 37 F CB 0.271 39.268 39.000 -0.005 0.000 1.127 37 F HN 0.458 nan 8.300 nan 0.000 0.559 38 D N 4.417 124.711 120.400 -0.177 0.000 2.462 38 D HA 0.093 4.734 4.640 0.000 0.000 0.249 38 D C 1.001 177.230 176.300 -0.118 0.000 1.117 38 D CA -0.227 53.712 54.000 -0.102 0.000 0.900 38 D CB 0.963 41.701 40.800 -0.103 0.000 1.039 38 D HN 0.596 nan 8.370 nan 0.000 0.516 39 T N -0.326 114.207 114.554 -0.035 0.000 3.155 39 T HA 0.048 4.398 4.350 0.000 0.000 0.264 39 T C 1.565 176.451 174.700 0.310 0.000 1.160 39 T CA 0.461 62.602 62.100 0.068 0.000 1.075 39 T CB 0.104 68.964 68.868 -0.013 0.000 0.921 39 T HN 0.288 nan 8.240 nan 0.000 0.533 40 G N 0.759 109.711 108.800 0.253 0.000 3.088 40 G HA2 0.399 4.359 3.960 0.000 0.000 0.217 40 G HA3 0.399 4.359 3.960 0.000 0.000 0.217 40 G C 0.378 175.516 174.900 0.397 0.000 1.159 40 G CA 0.145 45.482 45.100 0.394 0.000 0.760 40 G HN 0.776 nan 8.290 nan 0.000 0.550 41 S N -1.998 113.837 115.700 0.224 0.000 2.651 41 S HA 0.630 5.101 4.470 0.000 0.000 0.279 41 S C 0.178 174.828 174.600 0.084 0.000 1.148 41 S CA -0.174 58.150 58.200 0.207 0.000 0.837 41 S CB 1.873 65.257 63.200 0.307 0.000 1.138 41 S HN -0.109 nan 8.310 nan 0.000 0.478 42 S N -0.010 115.733 115.700 0.072 0.000 2.559 42 S HA 0.300 4.770 4.470 0.000 0.000 0.226 42 S C -0.652 173.947 174.600 -0.001 0.000 1.030 42 S CA -0.303 57.883 58.200 -0.023 0.000 0.956 42 S CB -0.038 63.108 63.200 -0.091 0.000 0.900 42 S HN 0.730 nan 8.310 nan 0.000 0.510 43 D N 2.664 123.140 120.400 0.127 0.000 2.198 43 D HA 0.268 4.908 4.640 0.000 0.000 0.245 43 D C -0.693 175.659 176.300 0.088 0.000 1.079 43 D CA 0.227 54.354 54.000 0.212 0.000 0.854 43 D CB 1.560 42.554 40.800 0.324 0.000 1.148 43 D HN -0.049 nan 8.370 nan 0.000 0.456 44 T N 3.885 118.412 114.554 -0.044 0.000 2.733 44 T HA 0.346 4.696 4.350 0.000 0.000 0.294 44 T C -0.088 174.580 174.700 -0.053 0.000 0.956 44 T CA -0.776 61.207 62.100 -0.195 0.000 0.987 44 T CB 0.532 69.208 68.868 -0.321 0.000 0.920 44 T HN 0.332 nan 8.240 nan 0.000 0.470 45 W N 2.661 123.893 121.300 -0.113 0.000 2.975 45 W HA 0.794 5.454 4.660 0.000 0.000 0.342 45 W C -1.345 175.104 176.519 -0.116 0.000 1.168 45 W CA -1.392 55.886 57.345 -0.111 0.000 1.141 45 W CB 0.623 30.038 29.460 -0.075 0.000 1.445 45 W HN 0.476 nan 8.180 nan 0.000 0.560 46 V N -2.433 117.667 119.914 0.311 0.000 3.114 46 V HA 0.616 4.737 4.120 0.000 0.000 0.308 46 V C -2.969 173.300 176.094 0.292 0.000 1.168 46 V CA -3.027 59.291 62.300 0.030 0.000 1.015 46 V CB 1.636 33.059 31.823 -0.666 0.000 1.050 46 V HN 0.296 nan 8.190 nan 0.000 0.433 47 P HA 0.239 nan 4.420 nan 0.000 0.271 47 P C -0.871 176.713 177.300 0.473 0.000 1.216 47 P CA 0.216 63.538 63.100 0.369 0.000 0.776 47 P CB 0.109 31.952 31.700 0.238 0.000 0.881 48 H N 2.533 121.809 119.070 0.342 0.000 2.489 48 H HA 0.218 4.774 4.556 0.000 0.000 0.322 48 H C 0.110 175.531 175.328 0.155 0.000 1.091 48 H CA -1.003 55.131 56.048 0.143 0.000 1.291 48 H CB 0.903 30.625 29.762 -0.065 0.000 1.436 48 H HN 0.152 nan 8.280 nan 0.000 0.480 49 K N 3.226 123.466 120.400 -0.267 0.000 2.466 49 K HA -0.018 4.303 4.320 0.000 0.000 0.278 49 K C 0.842 177.061 176.600 -0.636 0.000 1.048 49 K CA 1.409 57.446 56.287 -0.418 0.000 1.088 49 K CB -0.368 31.892 32.500 -0.400 0.000 0.884 49 K HN 0.938 nan 8.250 nan 0.000 0.478 50 G N 2.627 111.138 108.800 -0.481 0.000 2.428 50 G HA2 -0.255 3.705 3.960 0.000 0.000 0.199 50 G HA3 -0.255 3.705 3.960 0.000 0.000 0.199 50 G C 0.146 174.937 174.900 -0.181 0.000 1.005 50 G CA -0.234 44.668 45.100 -0.330 0.000 0.671 50 G HN 0.827 nan 8.290 nan 0.000 0.485 51 c N 3.664 122.212 118.600 -0.086 0.000 2.637 51 c HA 0.701 5.271 4.570 0.000 0.000 0.418 51 c C 1.431 175.553 174.090 0.052 0.000 1.319 51 c CA 1.164 57.541 56.329 0.079 0.000 1.949 51 c CB -0.389 42.272 42.510 0.251 0.000 2.639 51 c HN 0.989 nan 8.230 nan 0.000 0.594 52 T N 2.049 116.644 114.554 0.068 0.000 2.905 52 T HA 0.590 4.940 4.350 0.000 0.000 0.283 52 T C 1.089 175.863 174.700 0.124 0.000 1.031 52 T CA 0.025 62.162 62.100 0.061 0.000 1.002 52 T CB 1.243 70.118 68.868 0.012 0.000 1.200 52 T HN 0.835 nan 8.240 nan 0.000 0.560 53 K N 0.554 121.020 120.400 0.111 0.000 2.152 53 K HA -0.047 4.273 4.320 0.000 0.000 0.206 53 K C 2.429 179.089 176.600 0.101 0.000 1.048 53 K CA 2.261 58.621 56.287 0.121 0.000 0.933 53 K CB -1.624 30.933 32.500 0.096 0.000 0.721 53 K HN 0.616 nan 8.250 nan 0.000 0.447 54 S N 0.809 116.554 115.700 0.075 0.000 2.474 54 S HA -0.065 4.405 4.470 0.000 0.000 0.235 54 S C 1.406 176.048 174.600 0.070 0.000 0.997 54 S CA 1.366 59.604 58.200 0.063 0.000 0.949 54 S CB -0.003 63.224 63.200 0.044 0.000 0.766 54 S HN 0.752 nan 8.310 nan 0.000 0.517 55 E N -0.167 120.084 120.200 0.086 0.000 2.481 55 E HA 0.337 4.688 4.350 0.000 0.000 0.198 55 E C 1.207 177.874 176.600 0.112 0.000 1.027 55 E CA 0.356 56.809 56.400 0.089 0.000 0.900 55 E CB 0.439 30.195 29.700 0.093 0.000 0.993 55 E HN 0.398 nan 8.360 nan 0.000 0.482 56 G N -0.064 108.815 108.800 0.132 0.000 2.179 56 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 56 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 56 G C 0.308 175.337 174.900 0.216 0.000 0.990 56 G CA -0.080 45.114 45.100 0.157 0.000 0.646 56 G HN 0.302 nan 8.290 nan 0.000 0.517 57 c N 2.601 121.346 118.600 0.241 0.000 2.138 57 c HA 0.513 5.083 4.570 0.000 0.000 0.398 57 c C 1.919 176.196 174.090 0.312 0.000 1.029 57 c CA 0.055 56.579 56.329 0.324 0.000 1.426 57 c CB -0.689 42.098 42.510 0.462 0.000 1.652 57 c HN 0.851 nan 8.230 nan 0.000 0.486 58 V N 0.994 121.080 119.914 0.286 0.000 3.514 58 V HA 0.368 4.488 4.120 0.000 0.000 0.301 58 V C 1.081 177.196 176.094 0.035 0.000 1.346 58 V CA 0.554 62.986 62.300 0.220 0.000 1.156 58 V CB -0.749 31.229 31.823 0.259 0.000 1.029 58 V HN 0.645 nan 8.190 nan 0.000 0.428 59 G N 0.862 109.582 108.800 -0.133 0.000 2.583 59 G HA2 0.464 4.424 3.960 0.000 0.000 0.280 59 G HA3 0.464 4.424 3.960 0.000 0.000 0.280 59 G C 0.680 175.338 174.900 -0.403 0.000 1.376 59 G CA 0.275 44.856 45.100 -0.865 0.000 1.043 59 G HN 0.648 nan 8.290 nan 0.000 0.538 60 S N -1.947 113.480 115.700 -0.455 0.000 2.559 60 S HA 0.264 4.734 4.470 0.000 0.000 0.226 60 S C 0.794 175.349 174.600 -0.075 0.000 1.030 60 S CA -0.387 57.755 58.200 -0.096 0.000 0.956 60 S CB 0.317 63.450 63.200 -0.112 0.000 0.900 60 S HN 0.401 nan 8.310 nan 0.000 0.510 61 R N 0.722 121.032 120.500 -0.318 0.000 2.229 61 R HA 0.636 4.977 4.340 0.000 0.000 0.328 61 R C -1.667 174.478 176.300 -0.258 0.000 1.009 61 R CA -0.217 55.779 56.100 -0.174 0.000 0.864 61 R CB 0.749 30.963 30.300 -0.144 0.000 1.085 61 R HN 0.249 nan 8.270 nan 0.000 0.453 62 F N 1.597 121.723 119.950 0.293 0.000 2.588 62 F HA 0.371 4.898 4.527 0.000 0.000 0.314 62 F C -0.341 175.779 175.800 0.533 0.000 1.069 62 F CA -1.104 57.130 58.000 0.391 0.000 0.931 62 F CB 1.266 40.345 39.000 0.132 0.000 1.260 62 F HN 0.310 nan 8.300 nan 0.000 0.465 63 F N 2.224 122.489 119.950 0.525 0.000 2.411 63 F HA 0.384 4.911 4.527 0.000 0.000 0.350 63 F C -0.364 175.500 175.800 0.106 0.000 1.114 63 F CA -0.687 57.549 58.000 0.393 0.000 1.135 63 F CB 0.566 39.726 39.000 0.268 0.000 1.120 63 F HN 0.347 nan 8.300 nan 0.000 0.495 64 D N 8.423 128.397 120.400 -0.710 0.000 2.453 64 D HA 0.382 5.022 4.640 0.000 0.000 0.238 64 D C -2.130 173.523 176.300 -1.078 0.000 1.088 64 D CA -2.535 51.050 54.000 -0.693 0.000 0.854 64 D CB 1.941 42.507 40.800 -0.390 0.000 1.076 64 D HN 0.199 nan 8.370 nan 0.000 0.533 65 P HA -0.104 nan 4.420 nan 0.000 0.215 65 P C 1.241 178.082 177.300 -0.766 0.000 1.153 65 P CA 0.824 63.161 63.100 -1.272 0.000 0.853 65 P CB 0.336 31.088 31.700 -1.581 0.000 0.788 66 S N -0.160 115.231 115.700 -0.514 0.000 2.383 66 S HA -0.161 4.310 4.470 0.000 0.000 0.229 66 S C 1.994 176.464 174.600 -0.216 0.000 1.030 66 S CA 1.433 59.460 58.200 -0.288 0.000 1.002 66 S CB -1.044 62.024 63.200 -0.219 0.000 0.829 66 S HN 0.183 nan 8.310 nan 0.000 0.467 67 A N 0.316 122.980 122.820 -0.259 0.000 2.206 67 A HA 0.232 4.552 4.320 0.000 0.000 0.211 67 A C 1.191 178.712 177.584 -0.106 0.000 1.158 67 A CA 0.249 52.185 52.037 -0.168 0.000 0.761 67 A CB -0.036 18.857 19.000 -0.178 0.000 0.801 67 A HN 0.313 nan 8.150 nan 0.000 0.473 68 S N -0.109 115.521 115.700 -0.117 0.000 2.433 68 S HA 0.356 4.826 4.470 0.000 0.000 0.310 68 S C 1.177 175.842 174.600 0.109 0.000 1.097 68 S CA 0.026 58.254 58.200 0.046 0.000 1.103 68 S CB 0.937 64.243 63.200 0.177 0.000 0.992 68 S HN 0.524 nan 8.310 nan 0.000 0.469 69 S N 2.739 118.504 115.700 0.108 0.000 2.522 69 S HA -0.048 4.423 4.470 0.000 0.000 0.227 69 S C 1.258 175.945 174.600 0.145 0.000 0.986 69 S CA 0.779 59.044 58.200 0.108 0.000 0.929 69 S CB -0.497 62.746 63.200 0.072 0.000 0.769 69 S HN 0.811 nan 8.310 nan 0.000 0.529 70 T N -1.229 113.438 114.554 0.188 0.000 3.105 70 T HA 0.347 4.697 4.350 0.000 0.000 0.253 70 T C -0.052 174.797 174.700 0.248 0.000 1.047 70 T CA -0.672 61.538 62.100 0.182 0.000 0.944 70 T CB -0.653 68.310 68.868 0.159 0.000 1.016 70 T HN 0.339 nan 8.240 nan 0.000 0.544 71 F N 2.576 122.619 119.950 0.155 0.000 2.456 71 F HA 0.536 5.063 4.527 0.000 0.000 0.358 71 F C 0.221 176.115 175.800 0.155 0.000 1.095 71 F CA -0.569 57.549 58.000 0.196 0.000 1.216 71 F CB 0.611 39.700 39.000 0.148 0.000 1.125 71 F HN -0.117 nan 8.300 nan 0.000 0.549 72 K N 5.605 125.705 120.400 -0.500 0.000 2.613 72 K HA 0.627 4.947 4.320 0.000 0.000 0.248 72 K C -0.843 175.424 176.600 -0.556 0.000 0.959 72 K CA -0.745 55.329 56.287 -0.354 0.000 0.855 72 K CB 1.300 33.723 32.500 -0.127 0.000 1.143 72 K HN 0.792 nan 8.250 nan 0.000 0.437 73 A N 2.079 124.614 122.820 -0.475 0.000 2.386 73 A HA 0.409 4.729 4.320 0.000 0.000 0.246 73 A C 0.314 177.839 177.584 -0.099 0.000 1.089 73 A CA 0.084 51.986 52.037 -0.224 0.000 0.790 73 A CB 0.320 19.363 19.000 0.072 0.000 1.042 73 A HN 0.787 nan 8.150 nan 0.000 0.497 74 T N -2.009 112.520 114.554 -0.041 0.000 2.773 74 T HA 0.438 4.788 4.350 0.000 0.000 0.278 74 T C 0.393 175.033 174.700 -0.100 0.000 1.011 74 T CA -0.672 61.388 62.100 -0.068 0.000 1.014 74 T CB 1.242 70.110 68.868 0.000 0.000 1.293 74 T HN 0.413 nan 8.240 nan 0.000 0.554 75 N N -1.061 117.477 118.700 -0.269 0.000 2.282 75 N HA 0.145 4.885 4.740 0.000 0.000 0.185 75 N C -0.728 174.604 175.510 -0.296 0.000 1.099 75 N CA 0.062 52.938 53.050 -0.290 0.000 0.878 75 N CB -0.018 38.257 38.487 -0.353 0.000 0.993 75 N HN 0.557 nan 8.380 nan 0.000 0.481 76 Y N 1.944 122.143 120.300 -0.168 0.000 2.465 76 Y HA 0.107 4.657 4.550 0.000 0.000 0.331 76 Y C 0.937 176.925 175.900 0.147 0.000 1.102 76 Y CA -0.084 57.904 58.100 -0.187 0.000 1.358 76 Y CB -0.006 38.221 38.460 -0.388 0.000 1.213 76 Y HN -0.111 nan 8.280 nan 0.000 0.525 77 N N 2.169 121.109 118.700 0.400 0.000 2.434 77 N HA 0.492 5.233 4.740 0.000 0.000 0.266 77 N C -1.506 174.188 175.510 0.307 0.000 1.223 77 N CA -0.928 52.277 53.050 0.258 0.000 0.972 77 N CB 0.897 39.496 38.487 0.186 0.000 1.207 77 N HN 0.405 nan 8.380 nan 0.000 0.525 78 L N 0.904 122.129 121.223 0.002 0.000 2.325 78 L HA 0.458 4.799 4.340 0.000 0.000 0.281 78 L C -1.543 175.269 176.870 -0.097 0.000 1.004 78 L CA -0.290 54.463 54.840 -0.145 0.000 0.823 78 L CB 0.897 42.652 42.059 -0.505 0.000 1.236 78 L HN 0.537 nan 8.230 nan 0.000 0.415 79 N N 6.486 125.159 118.700 -0.044 0.000 2.519 79 N HA 0.642 5.382 4.740 0.000 0.000 0.286 79 N C -1.175 174.267 175.510 -0.112 0.000 1.079 79 N CA -0.578 52.424 53.050 -0.079 0.000 0.878 79 N CB 1.497 39.959 38.487 -0.040 0.000 1.375 79 N HN 0.620 nan 8.380 nan 0.000 0.514 80 I N -1.970 118.485 120.570 -0.193 0.000 3.108 80 I HA 0.797 4.967 4.170 0.000 0.000 0.312 80 I C -0.897 175.022 176.117 -0.331 0.000 1.095 80 I CA -0.802 60.324 61.300 -0.290 0.000 1.000 80 I CB 2.619 40.363 38.000 -0.428 0.000 1.229 80 I HN 0.157 nan 8.210 nan 0.000 0.454 81 T N 1.869 116.156 114.554 -0.444 0.000 3.172 81 T HA 0.421 4.772 4.350 0.000 0.000 0.320 81 T C -1.002 173.498 174.700 -0.332 0.000 1.085 81 T CA -0.173 61.752 62.100 -0.293 0.000 1.052 81 T CB 1.005 69.801 68.868 -0.120 0.000 1.107 81 T HN 0.575 nan 8.240 nan 0.000 0.458 82 Y N 1.462 121.811 120.300 0.082 0.000 2.682 82 Y HA 0.560 5.110 4.550 0.000 0.000 0.251 82 Y C 1.522 177.470 175.900 0.080 0.000 1.172 82 Y CA 0.094 58.254 58.100 0.100 0.000 1.186 82 Y CB 0.944 39.478 38.460 0.124 0.000 1.216 82 Y HN 1.044 nan 8.280 nan 0.000 0.540 83 G N -0.603 108.292 108.800 0.157 0.000 2.169 83 G HA2 0.235 4.195 3.960 0.000 0.000 0.173 83 G HA3 0.235 4.195 3.960 0.000 0.000 0.173 83 G C 0.325 175.274 174.900 0.082 0.000 2.429 83 G CA 0.089 45.257 45.100 0.114 0.000 1.467 83 G HN 0.474 nan 8.290 nan 0.000 0.454 87 A N -0.444 122.255 122.820 -0.202 0.000 2.594 87 A HA 0.772 5.092 4.320 0.000 0.000 0.296 87 A C -1.514 175.903 177.584 -0.278 0.000 1.056 87 A CA -0.753 51.104 52.037 -0.301 0.000 0.693 87 A CB 1.370 19.970 19.000 -0.667 0.000 1.278 87 A HN 0.719 nan 8.150 nan 0.000 0.408 88 N N 0.197 118.774 118.700 -0.205 0.000 2.269 88 N HA 0.754 5.494 4.740 0.000 0.000 0.304 88 N C 0.010 175.442 175.510 -0.129 0.000 1.072 88 N CA 0.185 53.146 53.050 -0.147 0.000 0.802 88 N CB 2.418 40.863 38.487 -0.070 0.000 1.348 88 N HN 1.216 nan 8.380 nan 0.000 0.484 89 G N 0.674 109.384 108.800 -0.151 0.000 2.562 89 G HA2 0.368 4.328 3.960 0.000 0.000 0.190 89 G HA3 0.368 4.328 3.960 0.000 0.000 0.190 89 G C -2.094 172.646 174.900 -0.266 0.000 1.196 89 G CA -0.217 44.786 45.100 -0.162 0.000 0.986 89 G HN 0.311 nan 8.290 nan 0.000 0.512 90 L N -0.147 120.761 121.223 -0.525 0.000 2.409 90 L HA 0.617 4.957 4.340 0.000 0.000 0.262 90 L C -1.258 175.385 176.870 -0.378 0.000 0.992 90 L CA -0.765 53.813 54.840 -0.435 0.000 0.817 90 L CB 1.863 43.584 42.059 -0.563 0.000 1.350 90 L HN 0.627 nan 8.230 nan 0.000 0.411 91 Y N 2.599 122.804 120.300 -0.159 0.000 2.301 91 Y HA 0.509 5.059 4.550 0.001 0.000 0.325 91 Y C 0.247 176.088 175.900 -0.098 0.000 1.203 91 Y CA 0.066 58.051 58.100 -0.191 0.000 1.255 91 Y CB 1.262 39.616 38.460 -0.178 0.000 1.232 91 Y HN 0.426 nan 8.280 nan 0.000 0.501 92 F N -1.131 118.783 119.950 -0.060 0.000 2.711 92 F HA 0.623 5.150 4.527 0.000 0.000 0.313 92 F C -1.437 174.244 175.800 -0.198 0.000 1.141 92 F CA -1.472 56.412 58.000 -0.194 0.000 0.941 92 F CB 1.614 40.502 39.000 -0.188 0.000 1.349 92 F HN 0.380 nan 8.300 nan 0.000 0.464 93 E N 1.110 121.272 120.200 -0.063 0.000 2.212 93 E HA 0.535 4.885 4.350 0.000 0.000 0.268 93 E C -1.978 174.679 176.600 0.096 0.000 0.902 93 E CA -0.473 55.867 56.400 -0.100 0.000 0.779 93 E CB 1.794 31.429 29.700 -0.108 0.000 1.172 93 E HN 0.750 nan 8.360 nan 0.000 0.409 94 D N 1.124 121.578 120.400 0.091 0.000 2.764 94 D HA 0.190 4.831 4.640 0.000 0.000 0.293 94 D C -1.375 174.997 176.300 0.120 0.000 1.287 94 D CA -0.442 53.689 54.000 0.217 0.000 0.768 94 D CB 1.910 43.015 40.800 0.509 0.000 1.288 94 D HN 0.354 nan 8.370 nan 0.000 0.426 95 S N 0.347 116.138 115.700 0.151 0.000 2.562 95 S HA 0.636 5.106 4.470 0.000 0.000 0.275 95 S C 0.073 174.738 174.600 0.108 0.000 1.281 95 S CA -0.554 57.707 58.200 0.101 0.000 1.045 95 S CB 0.795 64.057 63.200 0.104 0.000 0.962 95 S HN 0.362 nan 8.310 nan 0.000 0.503 96 I N 1.936 122.546 120.570 0.066 0.000 2.478 96 I HA 0.628 4.799 4.170 0.000 0.000 0.287 96 I C -0.726 175.422 176.117 0.052 0.000 1.042 96 I CA -0.748 60.596 61.300 0.072 0.000 1.067 96 I CB 1.147 39.177 38.000 0.050 0.000 1.233 96 I HN 0.706 nan 8.210 nan 0.000 0.431 97 A N 8.271 131.131 122.820 0.065 0.000 2.292 97 A HA 0.812 5.133 4.320 0.000 0.000 0.319 97 A C -0.882 176.716 177.584 0.024 0.000 1.206 97 A CA -0.423 51.637 52.037 0.040 0.000 0.835 97 A CB 0.646 19.677 19.000 0.050 0.000 1.164 97 A HN 0.695 nan 8.150 nan 0.000 0.505 98 I N 1.622 122.185 120.570 -0.012 0.000 2.512 98 I HA 0.461 4.632 4.170 0.000 0.000 0.287 98 I C 0.918 177.023 176.117 -0.021 0.000 1.069 98 I CA -0.198 61.078 61.300 -0.039 0.000 1.056 98 I CB 1.992 39.911 38.000 -0.135 0.000 1.229 98 I HN 1.041 nan 8.210 nan 0.000 0.429 99 G N 5.021 113.821 108.800 -0.001 0.000 2.371 99 G HA2 -0.297 3.663 3.960 0.000 0.000 0.299 99 G HA3 -0.297 3.663 3.960 0.000 0.000 0.299 99 G C 0.269 175.180 174.900 0.018 0.000 1.014 99 G CA 0.781 45.890 45.100 0.015 0.000 1.097 99 G HN 1.256 nan 8.290 nan 0.000 0.512 100 D N -2.798 117.612 120.400 0.016 0.000 2.686 100 D HA -0.097 4.543 4.640 0.000 0.000 0.235 100 D C 0.109 176.420 176.300 0.018 0.000 1.160 100 D CA 1.539 55.550 54.000 0.020 0.000 0.645 100 D CB -1.789 39.024 40.800 0.021 0.000 1.039 100 D HN 2.070 nan 8.370 nan 0.000 0.423 101 I N -4.578 116.000 120.570 0.012 0.000 2.692 101 I HA 0.652 4.822 4.170 0.000 0.000 0.293 101 I C -0.867 175.252 176.117 0.003 0.000 1.200 101 I CA -0.533 60.772 61.300 0.009 0.000 1.036 101 I CB 2.564 40.569 38.000 0.008 0.000 1.258 101 I HN -0.027 nan 8.210 nan 0.000 0.421 102 T N 5.348 119.908 114.554 0.010 0.000 2.829 102 T HA 0.652 5.002 4.350 0.000 0.000 0.282 102 T C -0.422 174.279 174.700 0.003 0.000 0.990 102 T CA -0.535 61.573 62.100 0.013 0.000 1.028 102 T CB 1.689 70.574 68.868 0.028 0.000 0.951 102 T HN 0.474 nan 8.240 nan 0.000 0.460 103 V N 4.251 124.163 119.914 -0.002 0.000 2.370 103 V HA 0.463 4.583 4.120 0.000 0.000 0.283 103 V C 0.725 176.818 176.094 -0.001 0.000 1.023 103 V CA -0.809 61.483 62.300 -0.013 0.000 0.857 103 V CB 1.382 33.184 31.823 -0.036 0.000 0.985 103 V HN 1.124 nan 8.190 nan 0.000 0.443 104 T N 1.470 116.023 114.554 -0.002 0.000 2.934 104 T HA 0.499 4.849 4.350 0.000 0.000 0.283 104 T C 0.108 174.801 174.700 -0.011 0.000 1.005 104 T CA -0.851 61.253 62.100 0.006 0.000 1.041 104 T CB 0.996 69.870 68.868 0.010 0.000 1.042 104 T HN 0.660 nan 8.240 nan 0.000 0.505 105 K N -0.501 119.895 120.400 -0.006 0.000 3.077 105 K HA -0.200 4.120 4.320 0.000 0.000 0.264 105 K C -0.139 176.423 176.600 -0.064 0.000 1.008 105 K CA 0.353 56.623 56.287 -0.029 0.000 0.740 105 K CB -1.204 31.279 32.500 -0.027 0.000 1.273 105 K HN 0.746 nan 8.250 nan 0.000 0.477 106 Q N 1.183 120.937 119.800 -0.076 0.000 2.243 106 Q HA 0.329 4.669 4.340 0.000 0.000 0.252 106 Q C -0.141 175.720 176.000 -0.232 0.000 0.909 106 Q CA -0.562 55.164 55.803 -0.128 0.000 0.922 106 Q CB 0.803 29.476 28.738 -0.108 0.000 1.215 106 Q HN 0.220 nan 8.270 nan 0.000 0.427 107 I N 5.920 126.290 120.570 -0.333 0.000 2.395 107 I HA 0.272 4.443 4.170 0.000 0.000 0.289 107 I C 0.088 175.848 176.117 -0.596 0.000 1.023 107 I CA -0.034 60.932 61.300 -0.556 0.000 1.350 107 I CB -0.154 37.282 38.000 -0.941 0.000 1.409 107 I HN 0.708 nan 8.210 nan 0.000 0.507 108 L N 4.706 125.505 121.223 -0.707 0.000 2.332 108 L HA 0.925 5.266 4.340 0.000 0.000 0.242 108 L C -0.444 175.958 176.870 -0.781 0.000 1.127 108 L CA -0.851 53.572 54.840 -0.695 0.000 0.948 108 L CB 1.874 43.421 42.059 -0.853 0.000 1.553 108 L HN 0.656 nan 8.230 nan 0.000 0.419 109 A N -0.372 122.121 122.820 -0.545 0.000 2.587 109 A HA 0.792 5.113 4.320 0.000 0.000 0.293 109 A C -2.136 175.560 177.584 0.186 0.000 1.087 109 A CA -0.383 51.455 52.037 -0.332 0.000 0.692 109 A CB 1.750 20.436 19.000 -0.525 0.000 1.291 109 A HN 0.591 nan 8.150 nan 0.000 0.407 110 Y N -0.426 120.038 120.300 0.273 0.000 2.462 110 Y HA 0.735 5.285 4.550 0.000 0.000 0.346 110 Y C -0.454 175.497 175.900 0.085 0.000 0.976 110 Y CA -1.796 56.470 58.100 0.276 0.000 1.044 110 Y CB 1.040 39.698 38.460 0.331 0.000 1.230 110 Y HN 1.142 nan 8.280 nan 0.000 0.455 111 V N 0.033 120.159 119.914 0.354 0.000 2.581 111 V HA 0.536 4.656 4.120 0.000 0.000 0.303 111 V C -0.434 175.825 176.094 0.275 0.000 1.041 111 V CA -0.503 61.876 62.300 0.130 0.000 0.907 111 V CB 2.140 33.829 31.823 -0.225 0.000 0.994 111 V HN 0.921 nan 8.190 nan 0.000 0.442 112 D N 2.540 123.059 120.400 0.197 0.000 2.379 112 D HA 0.156 4.797 4.640 0.000 0.000 0.208 112 D C -0.134 176.245 176.300 0.132 0.000 1.065 112 D CA 0.866 55.000 54.000 0.223 0.000 0.848 112 D CB 0.372 41.309 40.800 0.229 0.000 0.949 112 D HN 0.952 nan 8.370 nan 0.000 0.509 113 N N -0.870 117.868 118.700 0.064 0.000 2.516 113 N HA 0.299 5.040 4.740 0.000 0.000 0.268 113 N C -1.687 173.810 175.510 -0.023 0.000 1.096 113 N CA -0.848 52.228 53.050 0.043 0.000 0.954 113 N CB 1.968 40.477 38.487 0.038 0.000 1.676 113 N HN -0.217 nan 8.380 nan 0.000 0.490 114 V N -0.396 119.528 119.914 0.017 0.000 2.760 114 V HA 0.966 5.087 4.120 0.000 0.000 0.309 114 V C -1.098 175.037 176.094 0.068 0.000 1.077 114 V CA -0.286 62.012 62.300 -0.002 0.000 0.910 114 V CB 1.569 33.412 31.823 0.034 0.000 1.008 114 V HN 1.196 nan 8.190 nan 0.000 0.424 115 R N 3.231 123.777 120.500 0.076 0.000 2.483 115 R HA 0.935 5.275 4.340 0.000 0.000 0.303 115 R C 0.041 176.429 176.300 0.147 0.000 0.987 115 R CA 0.178 56.337 56.100 0.099 0.000 0.881 115 R CB 1.206 31.549 30.300 0.073 0.000 1.177 115 R HN 2.367 nan 8.270 nan 0.000 0.451 116 G N 1.820 110.708 108.800 0.148 0.000 2.327 116 G HA2 0.427 4.387 3.960 0.000 0.000 0.291 116 G HA3 0.427 4.387 3.960 0.000 0.000 0.291 116 G C -2.299 172.670 174.900 0.115 0.000 1.290 116 G CA 0.178 45.373 45.100 0.158 0.000 0.857 116 G HN 0.374 nan 8.290 nan 0.000 0.520 117 P HA -0.135 nan 4.420 nan 0.000 0.215 117 P C 2.023 179.326 177.300 0.005 0.000 1.153 117 P CA 3.003 66.121 63.100 0.032 0.000 0.853 117 P CB -0.358 31.340 31.700 -0.003 0.000 0.788 118 T N -2.239 112.326 114.554 0.019 0.000 2.929 118 T HA -0.021 4.330 4.350 0.000 0.000 0.271 118 T C 1.990 176.716 174.700 0.042 0.000 1.085 118 T CA 1.251 63.333 62.100 -0.031 0.000 1.125 118 T CB -0.967 67.926 68.868 0.042 0.000 0.874 118 T HN 0.084 nan 8.240 nan 0.000 0.494 119 A N 2.063 124.952 122.820 0.115 0.000 2.123 119 A HA 0.132 4.452 4.320 0.000 0.000 0.214 119 A C 1.357 179.011 177.584 0.116 0.000 1.152 119 A CA 0.349 52.473 52.037 0.145 0.000 0.728 119 A CB -0.175 18.912 19.000 0.145 0.000 0.814 119 A HN 0.805 nan 8.150 nan 0.000 0.464 120 E N 0.340 120.585 120.200 0.075 0.000 2.751 120 E HA 0.468 4.818 4.350 0.000 0.000 0.219 120 E C -0.742 175.877 176.600 0.032 0.000 1.060 120 E CA -0.452 55.988 56.400 0.067 0.000 0.893 120 E CB 0.214 29.952 29.700 0.063 0.000 1.300 120 E HN 0.433 nan 8.360 nan 0.000 0.433 121 Q N 1.246 121.074 119.800 0.047 0.000 2.379 121 Q HA 0.267 4.607 4.340 0.000 0.000 0.278 121 Q C -1.286 174.799 176.000 0.142 0.000 1.068 121 Q CA -0.738 55.062 55.803 -0.004 0.000 0.816 121 Q CB 2.515 31.091 28.738 -0.270 0.000 1.387 121 Q HN 0.378 nan 8.270 nan 0.000 0.413 122 S N 3.331 119.112 115.700 0.135 0.000 2.455 122 S HA 0.214 4.684 4.470 0.000 0.000 0.278 122 S C -1.889 172.896 174.600 0.309 0.000 1.216 122 S CA -1.208 57.098 58.200 0.177 0.000 1.055 122 S CB 0.607 63.878 63.200 0.119 0.000 0.939 122 S HN 0.498 nan 8.310 nan 0.000 0.494 123 P HA -0.130 nan 4.420 nan 0.000 0.216 123 P C 0.295 177.654 177.300 0.099 0.000 1.154 123 P CA 1.113 64.312 63.100 0.166 0.000 0.865 123 P CB -0.063 31.672 31.700 0.059 0.000 0.789 124 N N -1.057 117.702 118.700 0.098 0.000 2.758 124 N HA 0.281 5.022 4.740 0.000 0.000 0.293 124 N C -0.076 175.488 175.510 0.090 0.000 1.273 124 N CA -0.350 52.740 53.050 0.068 0.000 1.022 124 N CB -0.500 38.012 38.487 0.042 0.000 1.334 124 N HN -0.006 nan 8.380 nan 0.000 0.519 125 A N 0.081 122.988 122.820 0.144 0.000 2.246 125 A HA 0.288 4.608 4.320 0.000 0.000 0.291 125 A C 0.762 178.402 177.584 0.094 0.000 1.103 125 A CA -0.566 51.544 52.037 0.122 0.000 0.844 125 A CB 0.619 19.705 19.000 0.143 0.000 1.136 125 A HN 0.264 nan 8.150 nan 0.000 0.500 126 D N -0.720 119.720 120.400 0.068 0.000 2.269 126 D HA 0.020 4.661 4.640 0.000 0.000 0.208 126 D C 0.112 176.431 176.300 0.032 0.000 0.963 126 D CA 1.444 55.470 54.000 0.043 0.000 0.864 126 D CB 0.227 41.052 40.800 0.041 0.000 0.936 126 D HN 0.416 nan 8.370 nan 0.000 0.505 127 I N -0.358 120.243 120.570 0.052 0.000 2.685 127 I HA 0.251 4.422 4.170 0.000 0.000 0.289 127 I C -1.955 174.211 176.117 0.082 0.000 1.292 127 I CA -0.783 60.539 61.300 0.036 0.000 1.050 127 I CB 1.882 39.867 38.000 -0.026 0.000 1.301 127 I HN -0.336 nan 8.210 nan 0.000 0.425 128 F N 7.916 127.850 119.950 -0.026 0.000 2.458 128 F HA 0.601 5.128 4.527 0.000 0.000 0.336 128 F C -1.244 174.546 175.800 -0.017 0.000 1.114 128 F CA -0.604 57.387 58.000 -0.015 0.000 0.987 128 F CB 1.431 40.427 39.000 -0.008 0.000 1.130 128 F HN 0.214 nan 8.300 nan 0.000 0.458 129 L N 6.579 127.558 121.223 -0.407 0.000 2.257 129 L HA 0.262 4.602 4.340 0.000 0.000 0.290 129 L C 0.411 177.210 176.870 -0.118 0.000 1.044 129 L CA -0.529 54.190 54.840 -0.201 0.000 0.810 129 L CB 1.121 43.031 42.059 -0.249 0.000 1.193 129 L HN 0.673 nan 8.230 nan 0.000 0.425 130 D N 2.400 122.880 120.400 0.134 0.000 2.149 130 D HA 0.043 4.683 4.640 0.000 0.000 0.201 130 D C 0.993 177.320 176.300 0.044 0.000 0.972 130 D CA 0.898 55.033 54.000 0.226 0.000 0.835 130 D CB 0.869 41.876 40.800 0.344 0.000 0.966 130 D HN 0.733 nan 8.370 nan 0.000 0.476 131 G N -0.481 108.210 108.800 -0.182 0.000 2.677 131 G HA2 0.469 4.430 3.960 0.000 0.000 0.283 131 G HA3 0.469 4.430 3.960 0.000 0.000 0.283 131 G C -1.717 172.705 174.900 -0.797 0.000 1.221 131 G CA -0.548 44.166 45.100 -0.644 0.000 0.851 131 G HN -0.039 nan 8.290 nan 0.000 0.504 132 L N 0.312 120.774 121.223 -1.268 0.000 2.346 132 L HA 0.593 4.933 4.340 0.000 0.000 0.274 132 L C -1.435 175.163 176.870 -0.453 0.000 1.007 132 L CA -0.511 53.846 54.840 -0.805 0.000 0.818 132 L CB 1.858 43.374 42.059 -0.905 0.000 1.284 132 L HN 0.561 nan 8.230 nan 0.000 0.424 133 F N 1.393 121.117 119.950 -0.377 0.000 2.347 133 F HA 0.596 5.123 4.527 0.000 0.000 0.366 133 F C 0.655 176.254 175.800 -0.336 0.000 1.107 133 F CA -0.623 57.200 58.000 -0.296 0.000 1.058 133 F CB 1.425 40.292 39.000 -0.222 0.000 1.236 133 F HN 0.457 nan 8.300 nan 0.000 0.456 134 G N 3.628 112.107 108.800 -0.534 0.000 2.364 134 G HA2 0.453 4.413 3.960 0.000 0.000 0.267 134 G HA3 0.453 4.413 3.960 0.000 0.000 0.267 134 G C 0.039 174.660 174.900 -0.465 0.000 1.233 134 G CA -0.010 44.873 45.100 -0.360 0.000 0.885 134 G HN 0.981 nan 8.290 nan 0.000 0.490 135 A N 1.975 124.617 122.820 -0.297 0.000 2.571 135 A HA 0.757 5.077 4.320 0.000 0.000 0.274 135 A C 1.285 178.963 177.584 0.157 0.000 1.196 135 A CA 0.651 52.556 52.037 -0.220 0.000 0.957 135 A CB -0.037 18.597 19.000 -0.610 0.000 1.150 135 A HN 1.156 nan 8.150 nan 0.000 0.539 136 A N -0.620 122.304 122.820 0.173 0.000 2.275 136 A HA 0.628 4.948 4.320 0.000 0.000 0.282 136 A C -0.280 177.331 177.584 0.044 0.000 1.275 136 A CA -0.259 51.920 52.037 0.237 0.000 0.842 136 A CB -0.088 18.995 19.000 0.139 0.000 1.280 136 A HN 0.347 nan 8.150 nan 0.000 0.508 137 Y N -0.339 119.847 120.300 -0.191 0.000 2.326 137 Y HA 0.241 4.791 4.550 0.000 0.000 0.333 137 Y C -1.348 174.378 175.900 -0.289 0.000 1.240 137 Y CA -0.943 57.001 58.100 -0.259 0.000 1.365 137 Y CB 0.254 38.491 38.460 -0.372 0.000 1.289 137 Y HN 0.465 nan 8.280 nan 0.000 0.548 138 P HA -0.204 nan 4.420 nan 0.000 0.217 138 P C 0.683 177.794 177.300 -0.316 0.000 1.151 138 P CA 1.818 64.723 63.100 -0.325 0.000 0.849 138 P CB 0.276 31.799 31.700 -0.295 0.000 0.787 139 D N -1.938 118.284 120.400 -0.296 0.000 2.392 139 D HA -0.079 4.561 4.640 0.000 0.000 0.228 139 D C 1.182 177.337 176.300 -0.242 0.000 1.003 139 D CA 0.727 54.510 54.000 -0.361 0.000 0.917 139 D CB -0.661 39.761 40.800 -0.630 0.000 0.890 139 D HN 0.128 nan 8.370 nan 0.000 0.532 140 N N 0.296 118.886 118.700 -0.184 0.000 2.268 140 N HA -0.044 4.696 4.740 0.000 0.000 0.204 140 N C -0.278 175.203 175.510 -0.049 0.000 1.124 140 N CA -0.025 52.984 53.050 -0.069 0.000 0.838 140 N CB 0.255 38.614 38.487 -0.213 0.000 0.994 140 N HN 0.033 nan 8.380 nan 0.000 0.489 141 T N -3.627 110.873 114.554 -0.090 0.000 2.860 141 T HA 0.397 4.747 4.350 0.000 0.000 0.299 141 T C 1.440 176.174 174.700 0.057 0.000 1.045 141 T CA -0.204 61.883 62.100 -0.022 0.000 1.071 141 T CB 1.472 70.262 68.868 -0.130 0.000 0.985 141 T HN 0.071 nan 8.240 nan 0.000 0.537 142 A N 1.740 124.649 122.820 0.148 0.000 2.067 142 A HA 0.037 4.357 4.320 0.000 0.000 0.219 142 A C 2.238 179.923 177.584 0.168 0.000 1.158 142 A CA 1.260 53.378 52.037 0.135 0.000 0.661 142 A CB -0.850 18.232 19.000 0.137 0.000 0.801 142 A HN 0.968 nan 8.150 nan 0.000 0.452 143 M N -0.650 119.068 119.600 0.197 0.000 2.156 143 M HA -0.141 4.339 4.480 0.000 0.000 0.264 143 M C 2.051 178.392 176.300 0.068 0.000 1.067 143 M CA 2.314 57.684 55.300 0.116 0.000 1.131 143 M CB -0.095 32.357 32.600 -0.246 0.000 1.368 143 M HN 0.450 nan 8.290 nan 0.000 0.416 144 E N 0.683 120.878 120.200 -0.008 0.000 2.058 144 E HA -0.177 4.173 4.350 0.000 0.000 0.194 144 E C 1.713 178.317 176.600 0.007 0.000 0.997 144 E CA 2.215 58.604 56.400 -0.020 0.000 0.801 144 E CB -0.338 29.334 29.700 -0.046 0.000 0.746 144 E HN 0.556 nan 8.360 nan 0.000 0.450 145 A N 0.186 123.012 122.820 0.011 0.000 1.969 145 A HA -0.159 4.162 4.320 0.000 0.000 0.218 145 A C 2.164 179.712 177.584 -0.061 0.000 1.169 145 A CA 1.709 53.741 52.037 -0.008 0.000 0.635 145 A CB -0.489 18.511 19.000 -0.001 0.000 0.810 145 A HN 0.447 nan 8.150 nan 0.000 0.445 146 E N -2.621 117.515 120.200 -0.108 0.000 2.307 146 E HA 0.008 4.359 4.350 0.000 0.000 0.195 146 E C 0.775 177.061 176.600 -0.524 0.000 0.975 146 E CA 0.338 56.545 56.400 -0.321 0.000 0.878 146 E CB 0.148 29.597 29.700 -0.419 0.000 0.845 146 E HN 0.696 nan 8.360 nan 0.000 0.488 147 Y N -1.442 118.863 120.300 0.008 0.000 2.426 147 Y HA 0.347 4.898 4.550 0.000 0.000 0.249 147 Y C 1.336 177.232 175.900 -0.006 0.000 1.103 147 Y CA 0.306 58.418 58.100 0.020 0.000 1.256 147 Y CB 1.676 40.154 38.460 0.029 0.000 1.208 147 Y HN 0.159 nan 8.280 nan 0.000 0.519 148 G N 0.862 109.707 108.800 0.075 0.000 2.159 148 G HA2 -0.260 3.700 3.960 0.000 0.000 0.256 148 G HA3 -0.260 3.700 3.960 0.000 0.000 0.256 148 G C 0.191 175.101 174.900 0.017 0.000 0.977 148 G CA 0.449 45.572 45.100 0.039 0.000 0.652 148 G HN 0.525 nan 8.290 nan 0.000 0.531 149 S N -1.860 113.839 115.700 -0.001 0.000 2.661 149 S HA 0.903 5.373 4.470 0.000 0.000 0.285 149 S C -0.556 173.962 174.600 -0.138 0.000 1.138 149 S CA 0.396 58.555 58.200 -0.068 0.000 0.855 149 S CB 2.954 66.111 63.200 -0.073 0.000 1.136 149 S HN 1.098 nan 8.310 nan 0.000 0.484 150 T N -0.439 114.015 114.554 -0.166 0.000 2.618 150 T HA 0.771 5.122 4.350 0.000 0.000 0.286 150 T C -2.091 172.507 174.700 -0.170 0.000 1.027 150 T CA -0.550 61.414 62.100 -0.226 0.000 1.063 150 T CB 0.889 69.584 68.868 -0.288 0.000 1.440 150 T HN 1.063 nan 8.240 nan 0.000 0.505 151 Y N -0.803 119.351 120.300 -0.243 0.000 2.655 151 Y HA 0.654 5.204 4.550 0.000 0.000 0.336 151 Y C -0.682 175.099 175.900 -0.199 0.000 1.154 151 Y CA -1.358 56.608 58.100 -0.224 0.000 1.055 151 Y CB 0.391 38.691 38.460 -0.268 0.000 1.295 151 Y HN 0.588 nan 8.280 nan 0.000 0.465 152 N N 1.436 120.129 118.700 -0.011 0.000 2.470 152 N HA 0.289 5.029 4.740 0.000 0.000 0.268 152 N C -0.402 175.064 175.510 -0.073 0.000 1.136 152 N CA -0.163 52.813 53.050 -0.123 0.000 0.961 152 N CB 0.960 39.393 38.487 -0.090 0.000 1.067 152 N HN 0.812 nan 8.380 nan 0.000 0.468 153 T N -1.227 113.145 114.554 -0.304 0.000 2.766 153 T HA 0.065 4.415 4.350 0.000 0.000 0.295 153 T C 1.650 176.154 174.700 -0.327 0.000 1.024 153 T CA -0.931 60.993 62.100 -0.292 0.000 1.018 153 T CB 0.758 69.364 68.868 -0.438 0.000 1.002 153 T HN 0.103 nan 8.240 nan 0.000 0.532 154 V N 2.150 121.885 119.914 -0.298 0.000 2.324 154 V HA -0.269 3.851 4.120 0.000 0.000 0.250 154 V C 2.763 178.730 176.094 -0.212 0.000 1.060 154 V CA 2.318 64.481 62.300 -0.227 0.000 1.042 154 V CB -1.448 30.255 31.823 -0.201 0.000 0.650 154 V HN 1.092 nan 8.190 nan 0.000 0.450 155 H N -0.705 118.241 119.070 -0.207 0.000 2.423 155 H HA -0.044 4.512 4.556 0.000 0.000 0.297 155 H C 2.212 177.402 175.328 -0.230 0.000 1.075 155 H CA 1.841 57.797 56.048 -0.154 0.000 1.342 155 H CB -0.638 29.055 29.762 -0.116 0.000 1.395 155 H HN 0.348 nan 8.280 nan 0.000 0.530 156 V N 2.126 121.559 119.914 -0.802 0.000 2.379 156 V HA -0.209 3.911 4.120 0.000 0.000 0.245 156 V C 2.295 178.355 176.094 -0.057 0.000 1.044 156 V CA 1.628 63.662 62.300 -0.444 0.000 1.036 156 V CB -0.509 31.034 31.823 -0.467 0.000 0.664 156 V HN 0.396 nan 8.190 nan 0.000 0.453 157 N N 0.233 118.863 118.700 -0.117 0.000 2.223 157 N HA -0.101 4.639 4.740 0.000 0.000 0.185 157 N C 1.766 177.286 175.510 0.018 0.000 1.016 157 N CA 1.223 54.249 53.050 -0.040 0.000 0.863 157 N CB -0.389 38.057 38.487 -0.068 0.000 0.983 157 N HN 0.385 nan 8.380 nan 0.000 0.429 158 L N -0.606 120.636 121.223 0.032 0.000 2.079 158 L HA -0.223 4.118 4.340 0.000 0.000 0.210 158 L C 2.228 179.212 176.870 0.190 0.000 1.081 158 L CA 1.234 56.120 54.840 0.076 0.000 0.752 158 L CB -0.377 41.717 42.059 0.058 0.000 0.896 158 L HN 0.196 nan 8.230 nan 0.000 0.433 159 Y N 0.541 120.937 120.300 0.161 0.000 2.206 159 Y HA -0.143 4.407 4.550 0.000 0.000 0.292 159 Y C 2.491 178.458 175.900 0.111 0.000 1.123 159 Y CA 1.278 59.494 58.100 0.194 0.000 1.142 159 Y CB -0.040 38.637 38.460 0.361 0.000 1.006 159 Y HN -0.058 nan 8.280 nan 0.000 0.518 160 K N -0.020 120.420 120.400 0.068 0.000 2.152 160 K HA -0.194 4.126 4.320 0.000 0.000 0.206 160 K C 1.511 178.058 176.600 -0.087 0.000 1.048 160 K CA 1.685 57.939 56.287 -0.055 0.000 0.933 160 K CB -0.149 32.360 32.500 0.015 0.000 0.721 160 K HN 0.507 nan 8.250 nan 0.000 0.447 161 Q N -0.541 119.231 119.800 -0.046 0.000 2.280 161 Q HA 0.082 4.422 4.340 0.000 0.000 0.202 161 Q C 0.676 176.647 176.000 -0.049 0.000 0.903 161 Q CA 0.283 56.061 55.803 -0.042 0.000 0.948 161 Q CB 0.805 29.531 28.738 -0.021 0.000 1.058 161 Q HN 0.487 nan 8.270 nan 0.000 0.493 162 G N 1.012 109.757 108.800 -0.092 0.000 2.175 162 G HA2 -0.322 3.638 3.960 0.000 0.000 0.265 162 G HA3 -0.322 3.638 3.960 0.000 0.000 0.265 162 G C 0.735 175.630 174.900 -0.007 0.000 0.979 162 G CA 0.541 45.595 45.100 -0.077 0.000 0.663 162 G HN 0.420 nan 8.290 nan 0.000 0.533 163 L N 0.015 121.252 121.223 0.022 0.000 2.201 163 L HA 0.237 4.578 4.340 0.000 0.000 0.212 163 L C 1.802 178.725 176.870 0.088 0.000 1.105 163 L CA 1.380 56.247 54.840 0.045 0.000 0.775 163 L CB -0.310 41.768 42.059 0.032 0.000 0.913 163 L HN 0.664 nan 8.230 nan 0.000 0.440 164 I N -6.458 114.200 120.570 0.147 0.000 2.892 164 I HA 0.353 4.523 4.170 0.000 0.000 0.306 164 I C 0.526 176.783 176.117 0.233 0.000 1.078 164 I CA -0.594 60.827 61.300 0.202 0.000 1.032 164 I CB 2.057 40.227 38.000 0.283 0.000 1.229 164 I HN -0.325 nan 8.210 nan 0.000 0.435 165 S N 1.660 117.481 115.700 0.202 0.000 2.478 165 S HA 0.164 4.634 4.470 0.000 0.000 0.222 165 S C 0.571 175.331 174.600 0.267 0.000 1.008 165 S CA 0.139 58.457 58.200 0.197 0.000 0.928 165 S CB -0.014 63.257 63.200 0.117 0.000 0.781 165 S HN 0.730 nan 8.310 nan 0.000 0.518 166 S N 2.324 118.141 115.700 0.193 0.000 2.526 166 S HA 0.405 4.875 4.470 0.000 0.000 0.293 166 S C -2.892 171.566 174.600 -0.237 0.000 1.092 166 S CA -1.260 56.940 58.200 0.000 0.000 0.980 166 S CB 1.913 65.095 63.200 -0.031 0.000 1.048 166 S HN 0.055 nan 8.310 nan 0.000 0.483 167 P HA 0.279 nan 4.420 nan 0.000 0.230 167 P C -0.984 175.421 177.300 -1.492 0.000 1.791 167 P CA -0.138 62.050 63.100 -1.520 0.000 1.020 167 P CB -0.822 29.829 31.700 -1.748 0.000 1.977 168 L N -0.017 120.902 121.223 -0.507 0.000 2.775 168 L HA 0.835 5.175 4.340 0.000 0.000 0.263 168 L C -1.518 175.566 176.870 0.356 0.000 1.017 168 L CA -1.415 53.381 54.840 -0.073 0.000 0.891 168 L CB 1.562 43.531 42.059 -0.151 0.000 1.482 168 L HN -0.016 nan 8.230 nan 0.000 0.410 169 F N -0.864 119.191 119.950 0.176 0.000 2.608 169 F HA 0.922 5.449 4.527 0.000 0.000 0.309 169 F C -0.604 175.184 175.800 -0.021 0.000 1.103 169 F CA -0.550 57.473 58.000 0.037 0.000 0.954 169 F CB 1.573 40.541 39.000 -0.055 0.000 1.267 169 F HN 0.753 nan 8.300 nan 0.000 0.444 170 S N 1.630 117.371 115.700 0.068 0.000 2.532 170 S HA 0.898 5.368 4.470 0.000 0.000 0.301 170 S C -1.366 173.221 174.600 -0.022 0.000 1.083 170 S CA -0.747 57.451 58.200 -0.004 0.000 1.025 170 S CB 1.826 64.992 63.200 -0.056 0.000 1.056 170 S HN 0.761 nan 8.310 nan 0.000 0.494 171 V N 3.219 123.128 119.914 -0.009 0.000 2.495 171 V HA 0.530 4.650 4.120 0.000 0.000 0.298 171 V C -1.482 174.582 176.094 -0.051 0.000 1.031 171 V CA -0.702 61.535 62.300 -0.105 0.000 0.871 171 V CB 1.389 33.124 31.823 -0.147 0.000 0.988 171 V HN 0.923 nan 8.190 nan 0.000 0.432 172 Y N 5.818 125.985 120.300 -0.222 0.000 2.332 172 Y HA 0.672 5.223 4.550 0.000 0.000 0.326 172 Y C -0.650 175.111 175.900 -0.233 0.000 0.978 172 Y CA -1.834 56.150 58.100 -0.194 0.000 1.205 172 Y CB 1.646 40.017 38.460 -0.148 0.000 1.131 172 Y HN 0.621 nan 8.280 nan 0.000 0.462 173 M N 6.160 125.479 119.600 -0.468 0.000 2.088 173 M HA 0.265 4.745 4.480 0.000 0.000 0.346 173 M C -0.367 175.580 176.300 -0.589 0.000 1.111 173 M CA -0.419 54.515 55.300 -0.610 0.000 1.017 173 M CB 0.972 33.230 32.600 -0.570 0.000 1.568 173 M HN 0.584 nan 8.290 nan 0.000 0.445 174 N N 2.654 120.996 118.700 -0.595 0.000 2.462 174 N HA 0.174 4.914 4.740 0.000 0.000 0.242 174 N C 0.401 175.779 175.510 -0.220 0.000 1.010 174 N CA -0.048 52.763 53.050 -0.398 0.000 0.939 174 N CB 1.149 39.423 38.487 -0.356 0.000 1.127 174 N HN 0.730 nan 8.380 nan 0.000 0.509 175 T N 0.256 114.666 114.554 -0.239 0.000 3.086 175 T HA 0.150 4.500 4.350 0.000 0.000 0.250 175 T C 1.079 175.867 174.700 0.145 0.000 1.074 175 T CA 0.013 61.983 62.100 -0.217 0.000 0.988 175 T CB 0.233 68.806 68.868 -0.493 0.000 0.988 175 T HN 0.206 nan 8.240 nan 0.000 0.530 176 N N 2.654 121.407 118.700 0.087 0.000 2.124 176 N HA -0.035 4.705 4.740 0.000 0.000 0.189 176 N C 2.219 177.814 175.510 0.143 0.000 1.050 176 N CA 1.968 55.077 53.050 0.099 0.000 0.848 176 N CB -0.521 38.008 38.487 0.071 0.000 1.027 176 N HN 0.593 nan 8.380 nan 0.000 0.435 177 S N -1.476 114.311 115.700 0.145 0.000 2.470 177 S HA 0.249 4.719 4.470 0.000 0.000 0.222 177 S C 1.408 176.155 174.600 0.246 0.000 1.024 177 S CA 0.980 59.272 58.200 0.153 0.000 0.931 177 S CB 0.455 63.725 63.200 0.116 0.000 0.791 177 S HN 0.500 nan 8.310 nan 0.000 0.513 178 G N 0.018 108.957 108.800 0.232 0.000 2.159 178 G HA2 -0.158 3.803 3.960 0.000 0.000 0.227 178 G HA3 -0.158 3.803 3.960 0.000 0.000 0.227 178 G C 0.084 175.083 174.900 0.166 0.000 0.986 178 G CA 0.122 45.353 45.100 0.219 0.000 0.651 178 G HN 0.666 nan 8.290 nan 0.000 0.523 179 T N 1.002 115.626 114.554 0.117 0.000 2.912 179 T HA 0.653 5.004 4.350 0.000 0.000 0.326 179 T C 0.796 175.449 174.700 -0.078 0.000 1.080 179 T CA 0.372 62.537 62.100 0.108 0.000 1.000 179 T CB 1.350 70.334 68.868 0.193 0.000 1.008 179 T HN 0.882 nan 8.240 nan 0.000 0.473 180 G N 1.559 110.235 108.800 -0.208 0.000 2.940 180 G HA2 0.767 4.727 3.960 0.000 0.000 0.164 180 G HA3 0.767 4.727 3.960 0.000 0.000 0.164 180 G C -0.952 173.826 174.900 -0.202 0.000 1.326 180 G CA -0.503 44.316 45.100 -0.468 0.000 1.020 180 G HN 0.612 nan 8.290 nan 0.000 0.586 181 E N -1.510 118.628 120.200 -0.104 0.000 2.354 181 E HA 0.445 4.795 4.350 0.000 0.000 0.283 181 E C -1.937 174.612 176.600 -0.086 0.000 0.938 181 E CA -0.599 55.763 56.400 -0.064 0.000 0.777 181 E CB 2.427 32.148 29.700 0.035 0.000 1.222 181 E HN 0.248 nan 8.360 nan 0.000 0.423 182 V N 3.545 123.332 119.914 -0.213 0.000 2.459 182 V HA 0.437 4.557 4.120 0.000 0.000 0.295 182 V C -0.431 175.501 176.094 -0.271 0.000 1.029 182 V CA -0.705 61.381 62.300 -0.356 0.000 0.874 182 V CB 1.628 33.046 31.823 -0.676 0.000 0.985 182 V HN 0.514 nan 8.190 nan 0.000 0.438 183 V N 5.536 125.313 119.914 -0.229 0.000 2.378 183 V HA 0.483 4.603 4.120 0.000 0.000 0.288 183 V C -0.666 175.400 176.094 -0.047 0.000 1.016 183 V CA -0.467 61.792 62.300 -0.068 0.000 0.840 183 V CB 1.360 33.176 31.823 -0.011 0.000 0.994 183 V HN 0.666 nan 8.190 nan 0.000 0.431 184 F N 2.949 122.978 119.950 0.132 0.000 2.410 184 F HA 0.645 5.173 4.527 0.000 0.000 0.349 184 F C 1.269 177.185 175.800 0.193 0.000 1.117 184 F CA 0.532 58.664 58.000 0.221 0.000 1.104 184 F CB 1.615 40.729 39.000 0.190 0.000 1.122 184 F HN 0.733 nan 8.300 nan 0.000 0.483 185 G N 1.667 110.695 108.800 0.379 0.000 2.157 185 G HA2 0.119 4.079 3.960 0.000 0.000 0.239 185 G HA3 0.119 4.079 3.960 0.000 0.000 0.239 185 G C 0.101 175.084 174.900 0.138 0.000 0.982 185 G CA -0.278 44.967 45.100 0.242 0.000 0.650 185 G HN 1.382 nan 8.290 nan 0.000 0.527 186 G N -2.304 106.564 108.800 0.113 0.000 2.488 186 G HA2 0.675 4.635 3.960 0.000 0.000 0.301 186 G HA3 0.675 4.635 3.960 0.000 0.000 0.301 186 G C -1.641 173.272 174.900 0.021 0.000 1.339 186 G CA 0.256 45.388 45.100 0.054 0.000 0.803 186 G HN 1.180 nan 8.290 nan 0.000 0.482 187 V N 0.837 120.748 119.914 -0.004 0.000 2.709 187 V HA 0.493 4.613 4.120 0.000 0.000 0.308 187 V C -0.728 175.338 176.094 -0.047 0.000 1.062 187 V CA -1.159 61.120 62.300 -0.036 0.000 0.901 187 V CB 1.954 33.749 31.823 -0.047 0.000 1.003 187 V HN 0.713 nan 8.190 nan 0.000 0.425 188 N N 3.245 121.899 118.700 -0.076 0.000 2.415 188 N HA 0.200 4.940 4.740 0.000 0.000 0.246 188 N C 0.829 176.262 175.510 -0.128 0.000 1.078 188 N CA 0.279 53.270 53.050 -0.099 0.000 0.942 188 N CB 0.414 38.824 38.487 -0.128 0.000 1.140 188 N HN 0.699 nan 8.380 nan 0.000 0.501 189 N N 1.403 120.048 118.700 -0.092 0.000 2.223 189 N HA -0.138 4.602 4.740 0.000 0.000 0.185 189 N C 0.841 176.283 175.510 -0.113 0.000 1.016 189 N CA 1.310 54.309 53.050 -0.086 0.000 0.863 189 N CB 0.157 38.614 38.487 -0.050 0.000 0.983 189 N HN 0.505 nan 8.380 nan 0.000 0.429 190 T N 1.259 115.732 114.554 -0.135 0.000 2.822 190 T HA -0.110 4.240 4.350 0.000 0.000 0.270 190 T C 1.593 176.124 174.700 -0.281 0.000 1.064 190 T CA 0.910 62.919 62.100 -0.152 0.000 1.131 190 T CB -0.149 68.625 68.868 -0.156 0.000 0.858 190 T HN 0.256 nan 8.240 nan 0.000 0.483 191 L N 0.197 121.164 121.223 -0.426 0.000 2.592 191 L HA 0.310 4.651 4.340 0.000 0.000 0.227 191 L C 0.297 177.010 176.870 -0.262 0.000 1.127 191 L CA -0.082 54.419 54.840 -0.566 0.000 0.884 191 L CB -0.342 41.240 42.059 -0.795 0.000 1.065 191 L HN 0.164 nan 8.230 nan 0.000 0.457 192 L N 0.672 121.802 121.223 -0.156 0.000 2.319 192 L HA 0.301 4.642 4.340 0.000 0.000 0.280 192 L C 1.037 177.887 176.870 -0.034 0.000 1.099 192 L CA -0.141 54.648 54.840 -0.084 0.000 0.828 192 L CB 0.882 42.898 42.059 -0.071 0.000 1.150 192 L HN 0.024 nan 8.230 nan 0.000 0.442 193 G N 1.725 110.516 108.800 -0.015 0.000 3.820 193 G HA2 0.544 4.504 3.960 0.000 0.000 0.293 193 G HA3 0.544 4.504 3.960 0.000 0.000 0.293 193 G C 0.351 175.256 174.900 0.008 0.000 1.152 193 G CA 0.414 45.517 45.100 0.005 0.000 0.921 193 G HN 0.931 nan 8.290 nan 0.000 0.544 194 G N -0.148 108.652 108.800 -0.000 0.000 2.368 194 G HA2 0.292 4.253 3.960 0.000 0.000 0.269 194 G HA3 0.292 4.253 3.960 0.000 0.000 0.269 194 G C -2.121 172.773 174.900 -0.010 0.000 1.291 194 G CA -0.850 44.251 45.100 0.001 0.000 0.903 194 G HN 0.108 nan 8.290 nan 0.000 0.483 195 D N -0.459 119.934 120.400 -0.011 0.000 2.217 195 D HA 0.636 5.276 4.640 0.000 0.000 0.248 195 D C 0.138 176.405 176.300 -0.056 0.000 1.008 195 D CA -0.323 53.663 54.000 -0.023 0.000 0.914 195 D CB 1.672 42.469 40.800 -0.005 0.000 1.182 195 D HN 0.389 nan 8.370 nan 0.000 0.451 196 I N 1.459 121.964 120.570 -0.109 0.000 2.556 196 I HA 0.320 4.490 4.170 0.000 0.000 0.284 196 I C 0.412 176.345 176.117 -0.307 0.000 1.114 196 I CA -0.010 61.132 61.300 -0.263 0.000 1.418 196 I CB 0.598 38.328 38.000 -0.451 0.000 1.394 196 I HN 0.299 nan 8.210 nan 0.000 0.552 197 A N 6.724 129.378 122.820 -0.276 0.000 2.276 197 A HA 0.690 5.010 4.320 0.000 0.000 0.316 197 A C -1.131 176.308 177.584 -0.241 0.000 1.229 197 A CA -0.334 51.611 52.037 -0.154 0.000 0.851 197 A CB 0.152 19.126 19.000 -0.044 0.000 1.165 197 A HN 0.536 nan 8.150 nan 0.000 0.513 198 Y N 0.339 120.641 120.300 0.003 0.000 2.457 198 Y HA 0.702 5.252 4.550 0.001 0.000 0.333 198 Y C 0.895 176.804 175.900 0.015 0.000 1.119 198 Y CA -0.122 57.971 58.100 -0.011 0.000 1.143 198 Y CB 2.416 40.855 38.460 -0.036 0.000 1.230 198 Y HN 0.664 nan 8.280 nan 0.000 0.469 199 T N 1.139 115.822 114.554 0.215 0.000 2.903 199 T HA 0.368 4.719 4.350 0.000 0.000 0.299 199 T C -1.485 173.297 174.700 0.138 0.000 1.093 199 T CA -0.939 61.244 62.100 0.138 0.000 1.002 199 T CB 0.845 69.784 68.868 0.118 0.000 1.127 199 T HN 0.512 nan 8.240 nan 0.000 0.488 200 D N 2.257 122.718 120.400 0.102 0.000 2.255 200 D HA 0.363 5.003 4.640 0.000 0.000 0.249 200 D C 0.328 176.714 176.300 0.143 0.000 1.078 200 D CA -0.167 53.897 54.000 0.108 0.000 0.896 200 D CB 1.685 42.531 40.800 0.076 0.000 1.194 200 D HN 0.360 nan 8.370 nan 0.000 0.429 201 V N 2.223 122.260 119.914 0.205 0.000 2.763 201 V HA -0.025 4.096 4.120 0.000 0.000 0.306 201 V C 0.694 176.905 176.094 0.194 0.000 1.059 201 V CA -0.021 62.433 62.300 0.257 0.000 1.138 201 V CB 0.716 32.737 31.823 0.330 0.000 0.940 201 V HN 0.504 nan 8.190 nan 0.000 0.489 202 M N 5.355 125.023 119.600 0.114 0.000 2.080 202 M HA 0.398 4.878 4.480 0.000 0.000 0.350 202 M C 0.351 176.572 176.300 -0.131 0.000 1.173 202 M CA -0.157 55.136 55.300 -0.011 0.000 1.052 202 M CB 0.843 33.429 32.600 -0.024 0.000 1.577 202 M HN 0.840 nan 8.290 nan 0.000 0.455 203 S N 3.293 118.785 115.700 -0.348 0.000 2.617 203 S HA 0.674 5.144 4.470 0.000 0.000 0.269 203 S C 0.188 174.585 174.600 -0.339 0.000 1.292 203 S CA -0.776 57.059 58.200 -0.609 0.000 1.010 203 S CB 1.140 63.742 63.200 -0.997 0.000 0.944 203 S HN 0.883 nan 8.310 nan 0.000 0.536 204 R N 0.525 120.887 120.500 -0.230 0.000 2.369 204 R HA 0.429 4.769 4.340 0.000 0.000 0.310 204 R C -0.468 175.779 176.300 -0.090 0.000 1.141 204 R CA -0.859 55.125 56.100 -0.194 0.000 1.116 204 R CB -1.663 28.580 30.300 -0.095 0.000 1.135 204 R HN 0.819 nan 8.270 nan 0.000 0.529 205 Y N 0.361 120.609 120.300 -0.087 0.000 3.027 205 Y HA -0.259 4.291 4.550 0.000 0.000 0.195 205 Y C 1.686 177.539 175.900 -0.078 0.000 1.381 205 Y CA 1.546 59.605 58.100 -0.069 0.000 1.015 205 Y CB -1.890 36.544 38.460 -0.043 0.000 1.329 205 Y HN 1.372 nan 8.280 nan 0.000 0.462 206 G N -1.892 106.882 108.800 -0.044 0.000 2.383 206 G HA2 -0.171 3.789 3.960 0.000 0.000 0.229 206 G HA3 -0.171 3.789 3.960 0.000 0.000 0.229 206 G C 0.762 175.553 174.900 -0.183 0.000 1.089 206 G CA -0.039 45.009 45.100 -0.085 0.000 0.640 206 G HN 1.422 nan 8.290 nan 0.000 0.510 207 G N -0.474 108.261 108.800 -0.108 0.000 2.476 207 G HA2 0.581 4.541 3.960 0.000 0.000 0.286 207 G HA3 0.581 4.541 3.960 0.000 0.000 0.286 207 G C -0.873 173.807 174.900 -0.368 0.000 1.177 207 G CA -0.553 44.456 45.100 -0.152 0.000 0.870 207 G HN 0.374 nan 8.290 nan 0.000 0.528 208 Y N 0.210 120.190 120.300 -0.534 0.000 2.352 208 Y HA 0.477 5.028 4.550 0.000 0.000 0.339 208 Y C 0.033 175.380 175.900 -0.922 0.000 0.992 208 Y CA -0.252 57.397 58.100 -0.753 0.000 1.100 208 Y CB 2.155 39.823 38.460 -1.319 0.000 1.192 208 Y HN 0.559 nan 8.280 nan 0.000 0.458 209 Y N 0.116 120.227 120.300 -0.315 0.000 3.012 209 Y HA 0.336 4.886 4.550 0.000 0.000 0.236 209 Y C -0.281 175.387 175.900 -0.386 0.000 1.017 209 Y CA -0.579 57.318 58.100 -0.338 0.000 1.364 209 Y CB 0.338 38.582 38.460 -0.361 0.000 1.491 209 Y HN 0.349 nan 8.280 nan 0.000 0.435 210 F N -1.676 118.403 119.950 0.215 0.000 2.557 210 F HA 0.350 4.877 4.527 0.001 0.000 0.336 210 F C -0.870 175.064 175.800 0.223 0.000 1.058 210 F CA -1.399 56.742 58.000 0.235 0.000 0.988 210 F CB 0.642 39.782 39.000 0.233 0.000 1.275 210 F HN -0.138 nan 8.300 nan 0.000 0.488 211 W N 1.961 123.598 121.300 0.561 0.000 1.864 211 W HA 0.255 4.915 4.660 0.000 0.000 0.425 211 W C -0.617 176.101 176.519 0.332 0.000 0.791 211 W CA -0.441 57.173 57.345 0.447 0.000 1.650 211 W CB -0.255 29.465 29.460 0.432 0.000 1.791 211 W HN 0.135 nan 8.180 nan 0.000 0.266 212 D N 1.857 122.517 120.400 0.434 0.000 2.277 212 D HA 0.371 5.011 4.640 0.000 0.000 0.249 212 D C 0.114 176.552 176.300 0.230 0.000 1.134 212 D CA 0.065 54.237 54.000 0.288 0.000 0.863 212 D CB 1.412 42.333 40.800 0.203 0.000 1.143 212 D HN 0.218 nan 8.370 nan 0.000 0.458 213 A N 3.835 126.774 122.820 0.198 0.000 2.306 213 A HA 0.559 4.880 4.320 0.000 0.000 0.314 213 A C -2.341 175.250 177.584 0.011 0.000 1.164 213 A CA -1.404 50.712 52.037 0.131 0.000 0.822 213 A CB 0.829 19.922 19.000 0.155 0.000 1.130 213 A HN 0.327 nan 8.150 nan 0.000 0.496 214 P HA 0.255 nan 4.420 nan 0.000 0.274 214 P C -0.407 176.772 177.300 -0.201 0.000 1.504 214 P CA 0.043 63.078 63.100 -0.108 0.000 1.011 214 P CB 0.642 32.309 31.700 -0.055 0.000 1.366 215 V N 2.410 122.090 119.914 -0.390 0.000 2.427 215 V HA 0.398 4.518 4.120 0.000 0.000 0.286 215 V C 1.377 177.252 176.094 -0.365 0.000 1.034 215 V CA 0.093 62.097 62.300 -0.494 0.000 0.893 215 V CB 1.025 32.268 31.823 -0.968 0.000 0.982 215 V HN 0.507 nan 8.190 nan 0.000 0.452 216 T N 2.435 116.908 114.554 -0.135 0.000 2.894 216 T HA 0.478 4.828 4.350 0.000 0.000 0.258 216 T C 0.940 175.815 174.700 0.291 0.000 1.043 216 T CA 0.765 62.889 62.100 0.039 0.000 1.141 216 T CB -0.171 68.701 68.868 0.008 0.000 0.873 216 T HN 1.750 nan 8.240 nan 0.000 0.449 217 G N -0.042 108.876 108.800 0.198 0.000 2.451 217 G HA2 0.548 4.509 3.960 0.000 0.000 0.292 217 G HA3 0.548 4.509 3.960 0.000 0.000 0.292 217 G C -2.067 172.895 174.900 0.103 0.000 1.427 217 G CA -1.110 44.117 45.100 0.211 0.000 0.792 217 G HN 0.364 nan 8.290 nan 0.000 0.498 218 I N 1.010 121.632 120.570 0.086 0.000 2.474 218 I HA 0.578 4.748 4.170 0.000 0.000 0.294 218 I C 0.178 176.314 176.117 0.031 0.000 1.005 218 I CA -0.777 60.571 61.300 0.080 0.000 1.113 218 I CB 2.583 40.668 38.000 0.142 0.000 1.289 218 I HN 0.650 nan 8.210 nan 0.000 0.436 219 T N 2.978 117.555 114.554 0.038 0.000 2.841 219 T HA 0.647 4.997 4.350 0.000 0.000 0.283 219 T C -0.503 174.219 174.700 0.038 0.000 1.000 219 T CA -0.785 61.328 62.100 0.023 0.000 0.977 219 T CB 1.603 70.479 68.868 0.014 0.000 0.979 219 T HN 0.347 nan 8.240 nan 0.000 0.446 220 V N 1.130 121.057 119.914 0.021 0.000 2.318 220 V HA 0.469 4.589 4.120 0.000 0.000 0.271 220 V C 0.458 176.560 176.094 0.014 0.000 1.030 220 V CA -0.432 61.883 62.300 0.026 0.000 0.844 220 V CB -0.011 31.815 31.823 0.005 0.000 1.015 220 V HN 1.074 nan 8.190 nan 0.000 0.460 221 D N 3.763 124.176 120.400 0.023 0.000 2.304 221 D HA -0.232 4.408 4.640 0.000 0.000 0.162 221 D C 1.194 177.500 176.300 0.009 0.000 1.458 221 D CA 2.571 56.578 54.000 0.013 0.000 1.334 221 D CB -1.142 39.660 40.800 0.003 0.000 1.250 221 D HN 1.338 nan 8.370 nan 0.000 0.458 222 G N -0.762 108.043 108.800 0.007 0.000 3.609 222 G HA2 0.222 4.183 3.960 0.000 0.000 0.219 222 G HA3 0.222 4.183 3.960 0.000 0.000 0.219 222 G C 0.378 175.275 174.900 -0.005 0.000 0.951 222 G CA 0.711 45.812 45.100 0.002 0.000 0.867 222 G HN 0.870 nan 8.290 nan 0.000 0.478 223 S N 0.773 116.468 115.700 -0.009 0.000 2.516 223 S HA 0.653 5.123 4.470 0.000 0.000 0.282 223 S C 0.858 175.444 174.600 -0.022 0.000 1.286 223 S CA 0.701 58.891 58.200 -0.017 0.000 1.066 223 S CB 0.586 63.773 63.200 -0.022 0.000 0.884 223 S HN 1.776 nan 8.310 nan 0.000 0.491 224 A N 3.203 126.004 122.820 -0.031 0.000 3.125 224 A HA 0.475 4.795 4.320 0.000 0.000 0.272 224 A C 1.692 179.239 177.584 -0.061 0.000 1.976 224 A CA 0.407 52.417 52.037 -0.045 0.000 1.502 224 A CB -1.276 17.694 19.000 -0.050 0.000 0.959 224 A HN 1.549 nan 8.150 nan 0.000 0.608 225 A N 1.191 123.980 122.820 -0.052 0.000 1.940 225 A HA 0.170 4.491 4.320 0.000 0.000 0.219 225 A C 0.960 178.486 177.584 -0.097 0.000 1.176 225 A CA 1.858 53.857 52.037 -0.063 0.000 0.631 225 A CB -0.246 18.726 19.000 -0.046 0.000 0.814 225 A HN 0.962 nan 8.150 nan 0.000 0.446 226 V N -2.742 117.099 119.914 -0.122 0.000 2.841 226 V HA 0.780 4.901 4.120 0.000 0.000 0.310 226 V C -0.121 175.770 176.094 -0.339 0.000 1.090 226 V CA -0.341 61.807 62.300 -0.253 0.000 0.930 226 V CB 1.283 32.955 31.823 -0.252 0.000 1.014 226 V HN 0.652 nan 8.190 nan 0.000 0.425 227 R N 2.048 122.258 120.500 -0.485 0.000 2.621 227 R HA 0.898 5.238 4.340 0.000 0.000 0.284 227 R C -1.640 174.333 176.300 -0.544 0.000 0.998 227 R CA -0.493 55.386 56.100 -0.370 0.000 0.895 227 R CB 1.567 31.764 30.300 -0.172 0.000 1.195 227 R HN 0.639 nan 8.270 nan 0.000 0.450 228 F N 0.934 120.859 119.950 -0.042 0.000 2.495 228 F HA 0.389 4.917 4.527 0.000 0.000 0.327 228 F C 1.772 177.548 175.800 -0.041 0.000 1.103 228 F CA -0.043 57.930 58.000 -0.045 0.000 0.949 228 F CB 2.730 41.678 39.000 -0.088 0.000 1.142 228 F HN 0.713 nan 8.300 nan 0.000 0.457 229 S N 2.591 118.369 115.700 0.130 0.000 2.336 229 S HA 0.043 4.513 4.470 0.000 0.000 0.214 229 S C 0.807 175.444 174.600 0.061 0.000 1.032 229 S CA 0.420 58.660 58.200 0.067 0.000 1.001 229 S CB -0.264 62.966 63.200 0.051 0.000 0.953 229 S HN 0.542 nan 8.310 nan 0.000 0.430 230 R N 2.367 122.903 120.500 0.060 0.000 2.457 230 R HA 0.468 4.808 4.340 0.000 0.000 0.284 230 R C -2.923 173.376 176.300 -0.000 0.000 1.024 230 R CA -2.197 53.914 56.100 0.018 0.000 1.025 230 R CB -0.065 30.238 30.300 0.005 0.000 1.063 230 R HN 0.234 nan 8.270 nan 0.000 0.493 231 P HA -0.062 nan 4.420 nan 0.000 0.264 231 P C -0.545 176.620 177.300 -0.225 0.000 1.193 231 P CA 0.319 63.345 63.100 -0.122 0.000 0.763 231 P CB 0.563 32.200 31.700 -0.105 0.000 0.810 232 Q N 1.778 121.298 119.800 -0.467 0.000 2.227 232 Q HA 0.518 4.858 4.340 0.000 0.000 0.245 232 Q C -0.327 175.450 176.000 -0.372 0.000 0.926 232 Q CA -0.510 54.947 55.803 -0.576 0.000 0.895 232 Q CB 1.645 29.629 28.738 -1.257 0.000 1.230 232 Q HN 0.423 nan 8.270 nan 0.000 0.450 233 A N 3.275 125.988 122.820 -0.179 0.000 2.279 233 A HA 0.465 4.786 4.320 0.000 0.000 0.306 233 A C -1.052 176.661 177.584 0.214 0.000 1.300 233 A CA -0.267 51.764 52.037 -0.009 0.000 0.925 233 A CB -0.217 18.773 19.000 -0.015 0.000 1.152 233 A HN 0.436 nan 8.150 nan 0.000 0.544 234 F N 1.785 121.657 119.950 -0.130 0.000 2.361 234 F HA 0.315 4.843 4.527 0.000 0.000 0.364 234 F C 0.794 176.607 175.800 0.022 0.000 1.117 234 F CA -0.685 57.291 58.000 -0.040 0.000 1.071 234 F CB 1.661 40.626 39.000 -0.057 0.000 1.188 234 F HN 0.456 nan 8.300 nan 0.000 0.464 235 T N 5.393 120.024 114.554 0.127 0.000 2.769 235 T HA 0.218 4.568 4.350 0.000 0.000 0.293 235 T C 0.525 175.320 174.700 0.159 0.000 0.931 235 T CA -0.216 61.955 62.100 0.119 0.000 1.139 235 T CB 0.018 68.844 68.868 -0.071 0.000 0.881 235 T HN 0.107 nan 8.240 nan 0.000 0.532 236 I N 4.320 125.054 120.570 0.275 0.000 2.311 236 I HA 0.191 4.362 4.170 0.000 0.000 0.297 236 I C 0.471 176.769 176.117 0.301 0.000 1.131 236 I CA -0.518 60.948 61.300 0.278 0.000 1.289 236 I CB -0.370 37.822 38.000 0.320 0.000 1.446 236 I HN 0.558 nan 8.210 nan 0.000 0.524 237 D N 4.426 124.945 120.400 0.199 0.000 2.461 237 D HA 0.190 4.831 4.640 0.000 0.000 0.240 237 D C 1.290 177.673 176.300 0.138 0.000 1.094 237 D CA -0.280 53.827 54.000 0.178 0.000 0.868 237 D CB 1.320 42.197 40.800 0.128 0.000 1.062 237 D HN 0.559 nan 8.370 nan 0.000 0.530 238 T N -0.138 114.507 114.554 0.152 0.000 2.951 238 T HA 0.005 4.355 4.350 0.000 0.000 0.268 238 T C 1.824 176.584 174.700 0.100 0.000 1.073 238 T CA 0.673 62.854 62.100 0.134 0.000 1.134 238 T CB -0.071 68.920 68.868 0.204 0.000 0.884 238 T HN 0.315 nan 8.240 nan 0.000 0.479 239 G N 0.223 109.070 108.800 0.080 0.000 2.776 239 G HA2 0.232 4.192 3.960 0.000 0.000 0.209 239 G HA3 0.232 4.192 3.960 0.000 0.000 0.209 239 G C 0.400 175.297 174.900 -0.004 0.000 1.145 239 G CA 0.306 45.419 45.100 0.020 0.000 0.791 239 G HN 0.561 nan 8.290 nan 0.000 0.530 240 T N -0.374 114.192 114.554 0.020 0.000 2.900 240 T HA 0.345 4.695 4.350 0.000 0.000 0.295 240 T C 1.126 175.825 174.700 -0.002 0.000 1.044 240 T CA -0.475 61.633 62.100 0.012 0.000 0.995 240 T CB 1.399 70.295 68.868 0.046 0.000 1.072 240 T HN 0.159 nan 8.240 nan 0.000 0.473 241 N N 2.499 121.160 118.700 -0.064 0.000 2.182 241 N HA 0.057 4.797 4.740 0.000 0.000 0.186 241 N C 0.426 175.849 175.510 -0.144 0.000 1.036 241 N CA 0.928 53.875 53.050 -0.172 0.000 0.850 241 N CB -0.648 37.606 38.487 -0.389 0.000 1.010 241 N HN 0.422 nan 8.380 nan 0.000 0.432 242 F N 0.151 120.173 119.950 0.119 0.000 2.403 242 F HA 0.290 4.817 4.527 0.000 0.000 0.320 242 F C 0.486 176.391 175.800 0.174 0.000 1.176 242 F CA -1.007 57.081 58.000 0.146 0.000 1.206 242 F CB 0.166 39.240 39.000 0.123 0.000 1.235 242 F HN -0.107 nan 8.300 nan 0.000 0.565 243 F N 3.874 123.976 119.950 0.255 0.000 2.406 243 F HA 0.415 4.943 4.527 0.001 0.000 0.358 243 F C -0.179 175.628 175.800 0.011 0.000 1.161 243 F CA -1.665 56.382 58.000 0.079 0.000 1.185 243 F CB -0.818 38.190 39.000 0.013 0.000 1.421 243 F HN 0.137 nan 8.300 nan 0.000 0.576 244 I N 6.382 127.170 120.570 0.363 0.000 2.519 244 I HA 0.250 4.420 4.170 0.000 0.000 0.287 244 I C 0.151 176.265 176.117 -0.004 0.000 1.047 244 I CA -0.093 61.285 61.300 0.130 0.000 1.381 244 I CB 1.094 39.133 38.000 0.065 0.000 1.417 244 I HN 0.468 nan 8.210 nan 0.000 0.540 245 M N 6.583 126.086 119.600 -0.161 0.000 2.618 245 M HA 0.414 4.894 4.480 0.000 0.000 0.281 245 M C -2.696 173.397 176.300 -0.346 0.000 1.267 245 M CA -1.685 53.386 55.300 -0.381 0.000 0.845 245 M CB 3.264 35.686 32.600 -0.297 0.000 1.732 245 M HN 0.227 nan 8.290 nan 0.000 0.461 246 P HA 0.032 nan 4.420 nan 0.000 0.271 246 P C 0.297 177.523 177.300 -0.123 0.000 1.218 246 P CA 0.352 63.296 63.100 -0.260 0.000 0.780 246 P CB 0.959 32.505 31.700 -0.257 0.000 0.901 247 S N 1.647 117.316 115.700 -0.052 0.000 2.511 247 S HA -0.262 4.208 4.470 0.000 0.000 0.279 247 S C 1.081 175.698 174.600 0.028 0.000 1.169 247 S CA 2.386 60.595 58.200 0.015 0.000 1.101 247 S CB -0.809 62.407 63.200 0.027 0.000 0.979 247 S HN 1.014 nan 8.310 nan 0.000 0.460 248 S N -2.593 113.099 115.700 -0.012 0.000 2.655 248 S HA 0.665 5.135 4.470 0.000 0.000 0.273 248 S C 0.635 175.220 174.600 -0.025 0.000 1.177 248 S CA 0.213 58.396 58.200 -0.028 0.000 0.918 248 S CB -0.634 62.572 63.200 0.009 0.000 1.217 248 S HN 1.591 nan 8.310 nan 0.000 0.492 249 A N -1.537 121.266 122.820 -0.030 0.000 2.816 249 A HA 0.302 4.623 4.320 0.000 0.000 0.270 249 A C 1.093 178.673 177.584 -0.007 0.000 1.413 249 A CA 2.983 55.009 52.037 -0.017 0.000 0.866 249 A CB -1.943 17.062 19.000 0.008 0.000 1.032 249 A HN 2.685 nan 8.150 nan 0.000 0.642 250 A N -3.748 119.057 122.820 -0.024 0.000 1.544 250 A HA 0.618 4.938 4.320 0.000 0.000 0.206 250 A C 2.010 179.564 177.584 -0.050 0.000 1.895 250 A CA 1.519 53.566 52.037 0.017 0.000 1.585 250 A CB -1.307 17.777 19.000 0.141 0.000 1.485 250 A HN 2.005 nan 8.150 nan 0.000 0.342 251 S N 0.481 116.120 115.700 -0.102 0.000 2.465 251 S HA -0.023 4.447 4.470 0.000 0.000 0.241 251 S C 1.130 175.552 174.600 -0.296 0.000 1.000 251 S CA 1.367 59.457 58.200 -0.182 0.000 0.964 251 S CB -0.372 62.728 63.200 -0.168 0.000 0.763 251 S HN 0.253 nan 8.310 nan 0.000 0.512 252 K N 1.566 121.813 120.400 -0.255 0.000 3.006 252 K HA 0.339 4.659 4.320 0.000 0.000 0.265 252 K C 0.226 176.690 176.600 -0.227 0.000 1.279 252 K CA -0.099 56.004 56.287 -0.306 0.000 1.229 252 K CB -0.654 31.717 32.500 -0.215 0.000 1.555 252 K HN 0.523 nan 8.250 nan 0.000 0.300 253 I N -0.659 119.785 120.570 -0.210 0.000 3.035 253 I HA -0.160 4.010 4.170 0.000 0.000 0.271 253 I C 2.034 178.027 176.117 -0.206 0.000 1.190 253 I CA 0.221 61.451 61.300 -0.117 0.000 1.472 253 I CB -0.369 37.635 38.000 0.007 0.000 1.116 253 I HN 0.047 nan 8.210 nan 0.000 0.443 254 V N 0.131 119.823 119.914 -0.370 0.000 2.295 254 V HA -0.253 3.867 4.120 0.000 0.000 0.246 254 V C 2.494 178.364 176.094 -0.372 0.000 1.049 254 V CA 2.066 64.034 62.300 -0.553 0.000 1.024 254 V CB -1.074 30.225 31.823 -0.874 0.000 0.648 254 V HN 0.484 nan 8.190 nan 0.000 0.447 255 K N 1.602 121.807 120.400 -0.324 0.000 2.063 255 K HA -0.082 4.239 4.320 0.000 0.000 0.208 255 K C 2.033 178.547 176.600 -0.143 0.000 1.048 255 K CA 1.979 58.151 56.287 -0.192 0.000 0.928 255 K CB -0.536 31.867 32.500 -0.161 0.000 0.713 255 K HN 0.573 nan 8.250 nan 0.000 0.442 256 A N -0.324 122.410 122.820 -0.143 0.000 2.132 256 A HA 0.257 4.578 4.320 0.000 0.000 0.213 256 A C 1.844 179.369 177.584 -0.098 0.000 1.154 256 A CA 0.973 52.949 52.037 -0.101 0.000 0.753 256 A CB -0.063 18.888 19.000 -0.082 0.000 0.826 256 A HN 0.468 nan 8.150 nan 0.000 0.469 257 A N -1.118 121.616 122.820 -0.142 0.000 2.138 257 A HA 0.538 4.858 4.320 0.000 0.000 0.203 257 A C 0.428 177.909 177.584 -0.171 0.000 1.286 257 A CA 0.047 52.003 52.037 -0.135 0.000 0.929 257 A CB 0.294 19.223 19.000 -0.117 0.000 0.975 257 A HN 0.295 nan 8.150 nan 0.000 0.480 258 L N 0.631 121.718 121.223 -0.228 0.000 2.384 258 L HA 0.353 4.693 4.340 0.000 0.000 0.261 258 L C -2.588 174.210 176.870 -0.121 0.000 1.024 258 L CA -1.719 53.004 54.840 -0.195 0.000 0.899 258 L CB 1.623 43.507 42.059 -0.292 0.000 1.243 258 L HN -0.039 nan 8.230 nan 0.000 0.449 259 P HA -0.000 nan 4.420 nan 0.000 0.286 259 P C -1.033 176.252 177.300 -0.026 0.000 1.577 259 P CA 0.519 63.590 63.100 -0.049 0.000 0.805 259 P CB -0.244 31.432 31.700 -0.040 0.000 1.706 260 D N -1.670 118.720 120.400 -0.017 0.000 2.242 260 D HA 0.270 4.910 4.640 0.000 0.000 0.153 260 D C -1.325 174.997 176.300 0.037 0.000 0.952 260 D CA -0.611 53.398 54.000 0.014 0.000 1.009 260 D CB 0.049 40.852 40.800 0.005 0.000 4.090 260 D HN -0.037 nan 8.370 nan 0.000 0.505 261 A N 2.214 125.096 122.820 0.103 0.000 2.881 261 A HA 0.447 4.767 4.320 0.000 0.000 0.265 261 A C 1.099 178.802 177.584 0.199 0.000 1.297 261 A CA 0.103 52.258 52.037 0.198 0.000 0.989 261 A CB -0.179 19.021 19.000 0.332 0.000 1.421 261 A HN 0.496 nan 8.150 nan 0.000 0.688 262 T N 0.469 115.053 114.554 0.050 0.000 2.824 262 T HA -0.027 4.324 4.350 0.000 0.000 0.259 262 T C 1.076 175.655 174.700 -0.202 0.000 1.024 262 T CA 3.064 65.141 62.100 -0.039 0.000 1.164 262 T CB -0.945 67.891 68.868 -0.052 0.000 0.836 262 T HN 2.477 nan 8.240 nan 0.000 0.485 263 E N 0.291 120.218 120.200 -0.455 0.000 7.439 263 E HA 0.022 4.372 4.350 0.000 0.000 0.300 263 E C 0.122 176.395 176.600 -0.545 0.000 0.813 263 E CA 0.544 56.342 56.400 -1.003 0.000 1.419 263 E CB -2.290 26.596 29.700 -1.356 0.000 0.921 263 E HN 0.725 nan 8.360 nan 0.000 0.266 264 T N 0.647 114.930 114.554 -0.452 0.000 2.804 264 T HA 0.619 4.970 4.350 0.000 0.000 0.272 264 T C 0.923 175.484 174.700 -0.231 0.000 0.986 264 T CA -0.207 61.737 62.100 -0.260 0.000 0.999 264 T CB 1.223 69.994 68.868 -0.163 0.000 1.307 264 T HN 0.777 nan 8.240 nan 0.000 0.586 265 Q N 1.091 120.806 119.800 -0.142 0.000 2.903 265 Q HA 0.377 4.717 4.340 0.000 0.000 0.295 265 Q C 0.462 176.409 176.000 -0.089 0.000 1.157 265 Q CA 0.055 55.796 55.803 -0.104 0.000 0.930 265 Q CB -1.042 27.656 28.738 -0.066 0.000 1.571 265 Q HN 0.743 nan 8.270 nan 0.000 0.440 266 Q N -1.336 118.389 119.800 -0.124 0.000 1.534 266 Q HA 0.424 4.764 4.340 0.000 0.000 0.144 266 Q C 0.352 176.268 176.000 -0.140 0.000 0.430 266 Q CA 0.276 56.017 55.803 -0.105 0.000 0.749 266 Q CB -0.183 28.509 28.738 -0.077 0.000 0.769 266 Q HN 0.463 nan 8.270 nan 0.000 0.165 267 G N -1.770 106.942 108.800 -0.146 0.000 3.354 267 G HA2 0.479 4.439 3.960 0.000 0.000 0.174 267 G HA3 0.479 4.439 3.960 0.000 0.000 0.174 267 G C -1.397 173.411 174.900 -0.154 0.000 1.140 267 G CA 0.222 45.278 45.100 -0.073 0.000 0.897 267 G HN 0.473 nan 8.290 nan 0.000 0.685 268 W N 2.647 123.968 121.300 0.035 0.000 2.394 268 W HA 0.507 5.167 4.660 0.001 0.000 0.312 268 W C 0.060 176.605 176.519 0.043 0.000 0.981 268 W CA -0.647 56.719 57.345 0.036 0.000 1.519 268 W CB 1.168 30.652 29.460 0.039 0.000 1.304 268 W HN 0.405 nan 8.180 nan 0.000 0.412 269 V N 2.697 122.650 119.914 0.065 0.000 2.607 269 V HA 0.749 4.870 4.120 0.000 0.000 0.289 269 V C -0.207 175.928 176.094 0.067 0.000 1.053 269 V CA -0.524 61.818 62.300 0.070 0.000 0.996 269 V CB 0.898 32.731 31.823 0.017 0.000 0.995 269 V HN 0.197 nan 8.190 nan 0.000 0.476 270 V N 0.668 120.623 119.914 0.069 0.000 3.147 270 V HA 0.742 4.862 4.120 0.000 0.000 0.306 270 V C -3.057 173.062 176.094 0.043 0.000 1.209 270 V CA -2.645 59.683 62.300 0.047 0.000 1.023 270 V CB 1.836 33.679 31.823 0.033 0.000 1.059 270 V HN 0.741 nan 8.190 nan 0.000 0.435 271 P HA 0.269 nan 4.420 nan 0.000 0.267 271 P C 0.615 177.936 177.300 0.034 0.000 1.205 271 P CA 0.089 63.206 63.100 0.029 0.000 0.765 271 P CB 0.659 32.370 31.700 0.019 0.000 0.828 272 c N 3.527 122.152 118.600 0.041 0.000 2.442 272 c HA 0.003 4.574 4.570 0.000 0.000 0.279 272 c C 1.464 175.574 174.090 0.033 0.000 1.237 272 c CA 0.766 57.122 56.329 0.046 0.000 1.722 272 c CB -1.581 40.958 42.510 0.049 0.000 2.056 272 c HN 0.630 nan 8.230 nan 0.000 0.469 273 A N 0.610 123.447 122.820 0.027 0.000 2.615 273 A HA 0.288 4.608 4.320 0.000 0.000 0.240 273 A C 1.596 179.189 177.584 0.016 0.000 1.003 273 A CA 1.271 53.319 52.037 0.020 0.000 0.778 273 A CB -0.731 18.279 19.000 0.016 0.000 0.907 273 A HN 1.536 nan 8.150 nan 0.000 0.507 274 S N 1.272 116.980 115.700 0.013 0.000 2.842 274 S HA -0.341 4.129 4.470 0.000 0.000 0.474 274 S C 2.737 177.342 174.600 0.009 0.000 1.155 274 S CA 4.867 63.072 58.200 0.009 0.000 2.611 274 S CB -2.198 61.005 63.200 0.006 0.000 1.959 274 S HN 2.590 nan 8.310 nan 0.000 0.490 275 Y N -0.125 120.180 120.300 0.008 0.000 2.044 275 Y HA -0.378 4.172 4.550 0.000 0.000 0.212 275 Y C 2.584 178.485 175.900 0.003 0.000 1.239 275 Y CA 3.048 61.151 58.100 0.005 0.000 0.969 275 Y CB -1.512 36.953 38.460 0.008 0.000 0.768 275 Y HN 0.749 nan 8.280 nan 0.000 0.544 276 Q N 0.910 120.715 119.800 0.010 0.000 2.360 276 Q HA 0.086 4.427 4.340 0.000 0.000 0.202 276 Q C 1.198 177.207 176.000 0.016 0.000 0.915 276 Q CA 0.538 56.346 55.803 0.009 0.000 0.943 276 Q CB -1.243 27.502 28.738 0.013 0.000 1.064 276 Q HN 0.937 nan 8.270 nan 0.000 0.511 277 N N 0.820 119.529 118.700 0.015 0.000 2.906 277 N HA 0.273 5.014 4.740 0.000 0.000 0.282 277 N C 0.485 175.997 175.510 0.004 0.000 1.293 277 N CA 0.663 53.721 53.050 0.012 0.000 1.059 277 N CB -0.507 37.987 38.487 0.012 0.000 1.388 277 N HN 0.368 nan 8.380 nan 0.000 0.533 278 S N -0.683 115.018 115.700 0.002 0.000 2.693 278 S HA 0.659 5.130 4.470 0.000 0.000 0.276 278 S C 1.559 176.155 174.600 -0.006 0.000 1.192 278 S CA 0.043 58.241 58.200 -0.003 0.000 0.994 278 S CB 0.335 63.532 63.200 -0.006 0.000 1.012 278 S HN 0.883 nan 8.310 nan 0.000 0.550 279 K N 0.880 121.275 120.400 -0.008 0.000 2.505 279 K HA 0.483 4.803 4.320 0.000 0.000 0.192 279 K C 0.744 177.339 176.600 -0.008 0.000 1.025 279 K CA 0.402 56.682 56.287 -0.011 0.000 1.086 279 K CB -0.795 31.698 32.500 -0.012 0.000 0.840 279 K HN 0.538 nan 8.250 nan 0.000 0.514 280 S N 1.599 117.298 115.700 -0.003 0.000 2.562 280 S HA 0.341 4.811 4.470 0.000 0.000 0.281 280 S C 0.465 175.074 174.600 0.015 0.000 1.333 280 S CA 0.256 58.459 58.200 0.004 0.000 1.052 280 S CB 0.926 64.127 63.200 0.002 0.000 0.884 280 S HN 0.758 nan 8.310 nan 0.000 0.506 281 T N 0.161 114.730 114.554 0.025 0.000 2.900 281 T HA 0.693 5.044 4.350 0.000 0.000 0.295 281 T C -0.481 174.266 174.700 0.077 0.000 1.044 281 T CA -0.807 61.318 62.100 0.042 0.000 0.995 281 T CB 0.618 69.499 68.868 0.022 0.000 1.072 281 T HN 0.401 nan 8.240 nan 0.000 0.473 282 I N 1.750 122.398 120.570 0.129 0.000 2.498 282 I HA 0.586 4.756 4.170 0.000 0.000 0.301 282 I C 0.069 176.307 176.117 0.200 0.000 0.984 282 I CA -0.796 60.607 61.300 0.172 0.000 1.204 282 I CB 1.962 40.108 38.000 0.243 0.000 1.362 282 I HN 0.656 nan 8.210 nan 0.000 0.471 283 S N 5.519 121.315 115.700 0.161 0.000 2.571 283 S HA 0.549 5.019 4.470 0.000 0.000 0.284 283 S C -0.566 174.096 174.600 0.103 0.000 1.128 283 S CA -0.551 57.736 58.200 0.144 0.000 0.970 283 S CB 1.768 65.018 63.200 0.082 0.000 1.039 283 S HN 0.272 nan 8.310 nan 0.000 0.485 284 I N 3.321 123.937 120.570 0.077 0.000 2.315 284 I HA 0.297 4.467 4.170 0.000 0.000 0.291 284 I C -0.307 175.765 176.117 -0.075 0.000 1.006 284 I CA -0.528 60.762 61.300 -0.017 0.000 1.265 284 I CB 1.077 39.018 38.000 -0.099 0.000 1.387 284 I HN 0.284 nan 8.210 nan 0.000 0.475 285 V N 7.752 127.619 119.914 -0.079 0.000 2.383 285 V HA 0.406 4.526 4.120 0.000 0.000 0.275 285 V C 0.274 176.294 176.094 -0.124 0.000 1.036 285 V CA -0.398 61.857 62.300 -0.075 0.000 0.889 285 V CB 1.086 32.888 31.823 -0.036 0.000 0.985 285 V HN 0.643 nan 8.190 nan 0.000 0.459 286 M N 3.490 123.027 119.600 -0.105 0.000 2.393 286 M HA 0.420 4.901 4.480 0.000 0.000 0.316 286 M C -0.214 176.056 176.300 -0.051 0.000 1.087 286 M CA -0.417 54.822 55.300 -0.101 0.000 0.937 286 M CB 2.140 34.690 32.600 -0.082 0.000 1.668 286 M HN 0.617 nan 8.290 nan 0.000 0.438 287 Q N 3.812 123.582 119.800 -0.050 0.000 2.239 287 Q HA 0.019 4.359 4.340 0.000 0.000 0.286 287 Q C -0.286 175.717 176.000 0.004 0.000 1.102 287 Q CA 0.629 56.418 55.803 -0.024 0.000 0.936 287 Q CB 0.634 29.354 28.738 -0.030 0.000 1.127 287 Q HN 0.487 nan 8.270 nan 0.000 0.380 288 K N 2.210 122.618 120.400 0.012 0.000 2.397 288 K HA -0.018 4.302 4.320 0.000 0.000 0.265 288 K C -0.322 176.305 176.600 0.045 0.000 0.982 288 K CA -0.015 56.293 56.287 0.034 0.000 0.931 288 K CB 0.681 33.198 32.500 0.029 0.000 0.943 288 K HN 0.543 nan 8.250 nan 0.000 0.501 289 S N 1.731 117.473 115.700 0.071 0.000 2.498 289 S HA 0.217 4.688 4.470 0.000 0.000 0.281 289 S C 0.089 174.706 174.600 0.029 0.000 1.265 289 S CA 0.569 58.805 58.200 0.060 0.000 1.071 289 S CB -0.407 62.844 63.200 0.085 0.000 0.894 289 S HN 0.879 nan 8.310 nan 0.000 0.491 290 G N 3.417 112.227 108.800 0.016 0.000 2.363 290 G HA2 -0.116 3.844 3.960 0.000 0.000 0.286 290 G HA3 -0.116 3.844 3.960 0.000 0.000 0.286 290 G C -0.060 174.845 174.900 0.008 0.000 0.975 290 G CA 0.550 45.654 45.100 0.007 0.000 1.309 290 G HN 1.246 nan 8.290 nan 0.000 0.491 291 S N -1.156 114.549 115.700 0.009 0.000 2.656 291 S HA 0.803 5.273 4.470 0.000 0.000 0.265 291 S C 0.805 175.408 174.600 0.005 0.000 1.110 291 S CA 0.709 58.913 58.200 0.007 0.000 0.821 291 S CB 0.667 63.874 63.200 0.011 0.000 1.099 291 S HN 1.716 nan 8.310 nan 0.000 0.471 292 S N 1.111 116.813 115.700 0.003 0.000 3.526 292 S HA 0.147 4.618 4.470 0.000 0.000 0.222 292 S C 2.076 176.676 174.600 0.000 0.000 1.001 292 S CA 0.994 59.194 58.200 0.001 0.000 0.831 292 S CB -1.142 62.058 63.200 0.000 0.000 0.941 292 S HN 1.531 nan 8.310 nan 0.000 0.585 293 S N 3.169 118.869 115.700 0.001 0.000 2.407 293 S HA -0.159 4.311 4.470 0.000 0.000 0.235 293 S C 0.361 174.962 174.600 0.001 0.000 1.036 293 S CA 1.440 59.640 58.200 0.001 0.000 1.013 293 S CB -1.373 61.828 63.200 0.001 0.000 0.820 293 S HN 0.827 nan 8.310 nan 0.000 0.476 294 D N 0.104 120.505 120.400 0.002 0.000 2.272 294 D HA 0.627 5.268 4.640 0.000 0.000 0.247 294 D C -0.058 176.243 176.300 0.002 0.000 0.990 294 D CA -0.439 53.562 54.000 0.003 0.000 0.931 294 D CB 1.532 42.336 40.800 0.006 0.000 1.195 294 D HN 0.352 nan 8.370 nan 0.000 0.477 295 T N -2.502 112.052 114.554 -0.001 0.000 2.864 295 T HA 0.720 5.070 4.350 0.000 0.000 0.289 295 T C 0.035 174.732 174.700 -0.004 0.000 1.082 295 T CA -1.071 61.026 62.100 -0.005 0.000 1.009 295 T CB 0.847 69.707 68.868 -0.014 0.000 1.234 295 T HN 0.693 nan 8.240 nan 0.000 0.526 296 I N -3.645 116.918 120.570 -0.011 0.000 3.002 296 I HA 1.000 5.170 4.170 0.000 0.000 0.310 296 I C -0.587 175.504 176.117 -0.043 0.000 1.087 296 I CA -1.294 59.996 61.300 -0.016 0.000 1.017 296 I CB 1.704 39.702 38.000 -0.004 0.000 1.226 296 I HN 1.040 nan 8.210 nan 0.000 0.443 297 E N 3.805 123.973 120.200 -0.053 0.000 2.372 297 E HA 0.695 5.045 4.350 0.000 0.000 0.279 297 E C -1.374 175.173 176.600 -0.089 0.000 0.946 297 E CA -0.687 55.671 56.400 -0.071 0.000 0.769 297 E CB 1.939 31.622 29.700 -0.027 0.000 1.230 297 E HN 0.948 nan 8.360 nan 0.000 0.442 298 I N -0.788 119.704 120.570 -0.129 0.000 2.433 298 I HA 0.874 5.044 4.170 0.000 0.000 0.292 298 I C -0.006 176.211 176.117 0.166 0.000 1.001 298 I CA -0.759 60.473 61.300 -0.113 0.000 1.119 298 I CB 2.064 39.671 38.000 -0.654 0.000 1.289 298 I HN 0.474 nan 8.210 nan 0.000 0.438 299 S N 4.982 120.831 115.700 0.248 0.000 2.536 299 S HA 0.826 5.296 4.470 0.000 0.000 0.298 299 S C -0.913 173.771 174.600 0.140 0.000 1.083 299 S CA -0.760 57.575 58.200 0.226 0.000 0.995 299 S CB 2.271 65.540 63.200 0.115 0.000 1.058 299 S HN 0.774 nan 8.310 nan 0.000 0.488 300 V N 2.357 122.302 119.914 0.051 0.000 2.760 300 V HA 0.605 4.725 4.120 0.000 0.000 0.309 300 V C -2.860 173.152 176.094 -0.137 0.000 1.077 300 V CA -2.275 59.886 62.300 -0.232 0.000 0.910 300 V CB 2.178 33.672 31.823 -0.549 0.000 1.008 300 V HN 0.860 nan 8.190 nan 0.000 0.424 301 P HA 0.070 nan 4.420 nan 0.000 0.266 301 P C 0.844 178.120 177.300 -0.040 0.000 1.193 301 P CA 0.190 63.225 63.100 -0.107 0.000 0.770 301 P CB 0.744 32.356 31.700 -0.146 0.000 0.836 302 V N 1.982 121.916 119.914 0.033 0.000 2.490 302 V HA -0.233 3.888 4.120 0.000 0.000 0.250 302 V C 2.126 178.281 176.094 0.101 0.000 1.061 302 V CA 2.516 64.884 62.300 0.114 0.000 1.064 302 V CB -1.403 30.471 31.823 0.085 0.000 0.670 302 V HN 0.660 nan 8.190 nan 0.000 0.461 303 S N 0.500 116.221 115.700 0.035 0.000 2.382 303 S HA -0.222 4.249 4.470 0.000 0.000 0.228 303 S C 1.755 176.378 174.600 0.038 0.000 1.027 303 S CA 1.205 59.425 58.200 0.034 0.000 0.991 303 S CB -0.420 62.782 63.200 0.003 0.000 0.823 303 S HN 0.628 nan 8.310 nan 0.000 0.469 304 K N 0.500 120.880 120.400 -0.034 0.000 2.505 304 K HA 0.284 4.604 4.320 0.000 0.000 0.192 304 K C 0.878 177.507 176.600 0.048 0.000 1.025 304 K CA 0.283 56.531 56.287 -0.065 0.000 1.086 304 K CB -0.159 32.092 32.500 -0.415 0.000 0.840 304 K HN 0.459 nan 8.250 nan 0.000 0.514 305 M N 0.913 120.591 119.600 0.130 0.000 2.484 305 M HA 0.197 4.677 4.480 0.000 0.000 0.307 305 M C -0.721 175.760 176.300 0.301 0.000 1.149 305 M CA 0.059 55.490 55.300 0.220 0.000 0.972 305 M CB 0.444 33.194 32.600 0.249 0.000 1.400 305 M HN -0.043 nan 8.290 nan 0.000 0.508 306 L N 1.117 122.499 121.223 0.265 0.000 2.385 306 L HA 0.610 4.951 4.340 0.000 0.000 0.273 306 L C -0.959 176.038 176.870 0.213 0.000 0.990 306 L CA -0.414 54.588 54.840 0.270 0.000 0.821 306 L CB 2.245 44.442 42.059 0.230 0.000 1.279 306 L HN 0.082 nan 8.230 nan 0.000 0.412 307 L N 3.869 125.227 121.223 0.225 0.000 2.333 307 L HA 0.525 4.865 4.340 0.000 0.000 0.280 307 L C -2.351 174.617 176.870 0.163 0.000 1.004 307 L CA -1.958 52.998 54.840 0.193 0.000 0.820 307 L CB 2.086 44.284 42.059 0.232 0.000 1.247 307 L HN 0.245 nan 8.230 nan 0.000 0.416 308 P HA -0.087 nan 4.420 nan 0.000 0.261 308 P C 0.724 178.087 177.300 0.105 0.000 1.183 308 P CA 0.256 63.415 63.100 0.099 0.000 0.761 308 P CB 0.952 32.698 31.700 0.077 0.000 0.785 309 V N 1.744 121.714 119.914 0.093 0.000 2.809 309 V HA -0.023 4.097 4.120 0.000 0.000 0.256 309 V C 0.705 176.843 176.094 0.072 0.000 1.080 309 V CA 2.673 65.025 62.300 0.087 0.000 1.102 309 V CB -1.006 30.857 31.823 0.067 0.000 0.705 309 V HN 0.685 nan 8.190 nan 0.000 0.475 310 D N -2.122 118.314 120.400 0.061 0.000 2.626 310 D HA 0.370 5.010 4.640 0.000 0.000 0.278 310 D C -0.304 176.022 176.300 0.043 0.000 1.211 310 D CA -0.451 53.578 54.000 0.049 0.000 0.903 310 D CB 0.547 41.370 40.800 0.039 0.000 1.408 310 D HN -0.023 nan 8.370 nan 0.000 0.454 311 Q N 0.619 120.440 119.800 0.035 0.000 2.912 311 Q HA 0.350 4.690 4.340 0.000 0.000 0.231 311 Q C -0.310 175.704 176.000 0.023 0.000 1.304 311 Q CA 0.816 56.636 55.803 0.027 0.000 0.894 311 Q CB -0.516 28.235 28.738 0.022 0.000 1.757 311 Q HN 0.593 nan 8.270 nan 0.000 0.521 312 S N 0.676 116.392 115.700 0.027 0.000 3.483 312 S HA 0.251 4.721 4.470 0.000 0.000 0.296 312 S C -0.834 173.783 174.600 0.028 0.000 1.197 312 S CA -0.450 57.764 58.200 0.024 0.000 1.357 312 S CB 0.405 63.618 63.200 0.022 0.000 1.590 312 S HN 0.594 nan 8.310 nan 0.000 0.444 313 N N 0.607 119.323 118.700 0.028 0.000 2.423 313 N HA 0.184 4.924 4.740 0.000 0.000 0.262 313 N C 0.237 175.766 175.510 0.030 0.000 1.467 313 N CA 0.139 53.208 53.050 0.032 0.000 0.847 313 N CB 0.580 39.083 38.487 0.026 0.000 1.394 313 N HN 0.556 nan 8.380 nan 0.000 0.495 314 E N 0.114 120.332 120.200 0.030 0.000 2.033 314 E HA 0.083 4.433 4.350 0.000 0.000 0.194 314 E C -0.236 176.383 176.600 0.032 0.000 0.960 314 E CA 0.850 57.265 56.400 0.026 0.000 0.842 314 E CB 0.250 29.963 29.700 0.021 0.000 0.816 314 E HN 0.019 nan 8.360 nan 0.000 0.468 315 T N 0.724 115.299 114.554 0.035 0.000 2.806 315 T HA 0.331 4.681 4.350 0.000 0.000 0.290 315 T C -0.543 174.193 174.700 0.060 0.000 0.966 315 T CA -0.488 61.637 62.100 0.041 0.000 1.060 315 T CB 1.140 70.027 68.868 0.031 0.000 0.927 315 T HN 0.187 nan 8.240 nan 0.000 0.485 316 c N 3.920 122.565 118.600 0.074 0.000 2.561 316 c HA 0.730 5.301 4.570 0.000 0.000 0.319 316 c C 0.177 174.346 174.090 0.133 0.000 1.198 316 c CA -0.912 55.481 56.329 0.106 0.000 1.665 316 c CB 1.208 43.784 42.510 0.109 0.000 2.258 316 c HN 0.977 nan 8.230 nan 0.000 0.493 317 M N 2.858 122.561 119.600 0.171 0.000 2.436 317 M HA 0.554 5.034 4.480 0.000 0.000 0.331 317 M C -0.948 175.541 176.300 0.314 0.000 1.135 317 M CA -0.348 55.074 55.300 0.204 0.000 0.987 317 M CB 1.011 33.701 32.600 0.151 0.000 1.687 317 M HN 0.642 nan 8.290 nan 0.000 0.445 318 F N 5.135 125.171 119.950 0.143 0.000 2.443 318 F HA 0.242 4.769 4.527 0.001 0.000 0.353 318 F C 1.064 176.968 175.800 0.172 0.000 1.101 318 F CA -0.844 57.251 58.000 0.158 0.000 1.226 318 F CB 0.632 39.724 39.000 0.153 0.000 1.140 318 F HN 0.654 nan 8.300 nan 0.000 0.557 319 I N 3.633 124.210 120.570 0.013 0.000 2.916 319 I HA 0.004 4.174 4.170 0.000 0.000 0.267 319 I C 0.449 176.597 176.117 0.051 0.000 1.263 319 I CA 0.673 62.101 61.300 0.214 0.000 1.471 319 I CB -0.454 37.758 38.000 0.352 0.000 1.089 319 I HN 0.252 nan 8.210 nan 0.000 0.468 320 I N 3.147 123.493 120.570 -0.372 0.000 2.379 320 I HA 0.176 4.346 4.170 0.000 0.000 0.290 320 I C -0.662 175.429 176.117 -0.044 0.000 1.063 320 I CA -0.208 60.927 61.300 -0.275 0.000 1.351 320 I CB 0.868 38.543 38.000 -0.542 0.000 1.410 320 I HN 0.111 nan 8.210 nan 0.000 0.505 321 L N 9.778 130.987 121.223 -0.024 0.000 2.334 321 L HA 0.590 4.930 4.340 0.000 0.000 0.276 321 L C -2.031 174.858 176.870 0.032 0.000 1.014 321 L CA -1.762 53.077 54.840 -0.002 0.000 0.815 321 L CB 1.329 43.311 42.059 -0.128 0.000 1.268 321 L HN 0.330 nan 8.230 nan 0.000 0.428 322 P HA 0.067 nan 4.420 nan 0.000 0.275 322 P C -0.800 176.512 177.300 0.019 0.000 1.266 322 P CA -0.182 62.962 63.100 0.074 0.000 0.793 322 P CB 0.551 32.373 31.700 0.205 0.000 1.074 323 D N -0.982 119.414 120.400 -0.007 0.000 4.621 323 D HA -0.104 4.536 4.640 0.000 0.000 0.241 323 D C -0.030 176.244 176.300 -0.043 0.000 1.065 323 D CA 0.718 54.706 54.000 -0.019 0.000 1.247 323 D CB -0.950 39.853 40.800 0.005 0.000 0.793 323 D HN 0.596 nan 8.370 nan 0.000 0.391 324 G N 2.835 111.581 108.800 -0.091 0.000 2.298 324 G HA2 0.397 4.357 3.960 0.000 0.000 0.263 324 G HA3 0.397 4.357 3.960 0.000 0.000 0.263 324 G C 1.413 176.283 174.900 -0.051 0.000 1.229 324 G CA 0.191 45.223 45.100 -0.113 0.000 0.976 324 G HN 0.632 nan 8.290 nan 0.000 0.459 325 G N 1.298 110.084 108.800 -0.022 0.000 2.549 325 G HA2 -0.006 3.955 3.960 0.000 0.000 0.222 325 G HA3 -0.006 3.955 3.960 0.000 0.000 0.222 325 G C 1.056 175.955 174.900 -0.001 0.000 1.100 325 G CA 1.926 47.033 45.100 0.012 0.000 0.739 325 G HN 1.041 nan 8.290 nan 0.000 0.577 326 N N -2.438 116.240 118.700 -0.037 0.000 3.192 326 N HA 0.290 5.030 4.740 0.000 0.000 0.293 326 N C 1.563 177.043 175.510 -0.051 0.000 1.008 326 N CA 0.897 53.919 53.050 -0.048 0.000 1.375 326 N CB 0.315 38.738 38.487 -0.107 0.000 1.032 326 N HN 0.148 nan 8.380 nan 0.000 1.227 327 Q N -1.974 117.780 119.800 -0.077 0.000 1.730 327 Q HA 0.305 4.645 4.340 0.000 0.000 0.146 327 Q C -1.003 174.790 176.000 -0.344 0.000 0.511 327 Q CA 0.173 55.896 55.803 -0.133 0.000 0.816 327 Q CB 0.966 29.755 28.738 0.085 0.000 0.925 327 Q HN 0.567 nan 8.270 nan 0.000 0.232 328 Y N 1.048 121.207 120.300 -0.234 0.000 2.345 328 Y HA 0.600 5.151 4.550 0.001 0.000 0.331 328 Y C -0.164 175.518 175.900 -0.364 0.000 0.959 328 Y CA -0.375 57.444 58.100 -0.470 0.000 1.204 328 Y CB 1.200 39.065 38.460 -0.992 0.000 1.135 328 Y HN 0.064 nan 8.280 nan 0.000 0.477 329 I N 4.122 124.614 120.570 -0.130 0.000 2.468 329 I HA 0.298 4.469 4.170 0.000 0.000 0.284 329 I C -0.989 175.032 176.117 -0.159 0.000 1.038 329 I CA -0.980 60.266 61.300 -0.089 0.000 1.083 329 I CB 1.772 39.751 38.000 -0.035 0.000 1.223 329 I HN 0.210 nan 8.210 nan 0.000 0.443 330 V N 5.868 125.617 119.914 -0.275 0.000 2.372 330 V HA 0.358 4.478 4.120 0.000 0.000 0.261 330 V C 1.025 177.013 176.094 -0.176 0.000 1.055 330 V CA -0.250 61.710 62.300 -0.565 0.000 0.930 330 V CB 0.580 32.116 31.823 -0.479 0.000 1.031 330 V HN 0.876 nan 8.190 nan 0.000 0.479 331 G N 3.672 112.415 108.800 -0.094 0.000 2.557 331 G HA2 0.209 4.169 3.960 0.000 0.000 0.292 331 G HA3 0.209 4.169 3.960 0.000 0.000 0.292 331 G C 0.843 175.810 174.900 0.111 0.000 1.237 331 G CA -0.111 45.019 45.100 0.051 0.000 0.978 331 G HN 0.818 nan 8.290 nan 0.000 0.498 332 N N -0.738 118.016 118.700 0.089 0.000 2.289 332 N HA -0.119 4.621 4.740 0.000 0.000 0.184 332 N C 1.859 177.410 175.510 0.068 0.000 1.016 332 N CA 1.071 54.172 53.050 0.084 0.000 0.872 332 N CB -0.244 38.288 38.487 0.075 0.000 0.973 332 N HN 0.403 nan 8.380 nan 0.000 0.433 333 L N -1.657 119.621 121.223 0.092 0.000 2.191 333 L HA -0.050 4.291 4.340 0.000 0.000 0.212 333 L C 1.883 178.881 176.870 0.213 0.000 1.103 333 L CA 1.010 55.906 54.840 0.094 0.000 0.769 333 L CB -0.346 41.781 42.059 0.114 0.000 0.908 333 L HN 0.190 nan 8.230 nan 0.000 0.438 334 F N -0.120 119.930 119.950 0.167 0.000 2.274 334 F HA 0.025 4.552 4.527 0.000 0.000 0.288 334 F C 2.077 178.092 175.800 0.360 0.000 1.069 334 F CA 0.779 58.964 58.000 0.309 0.000 1.343 334 F CB 0.068 39.188 39.000 0.201 0.000 1.089 334 F HN -0.199 nan 8.300 nan 0.000 0.517 335 L N 1.260 122.731 121.223 0.415 0.000 2.265 335 L HA -0.177 4.163 4.340 0.000 0.000 0.215 335 L C 2.478 179.440 176.870 0.155 0.000 1.117 335 L CA 1.253 56.330 54.840 0.396 0.000 0.782 335 L CB -0.781 41.453 42.059 0.292 0.000 0.914 335 L HN 0.208 nan 8.230 nan 0.000 0.441 336 R N -0.188 120.206 120.500 -0.175 0.000 2.303 336 R HA -0.162 4.178 4.340 0.000 0.000 0.225 336 R C 1.382 177.329 176.300 -0.589 0.000 1.114 336 R CA 1.378 57.213 56.100 -0.441 0.000 1.007 336 R CB -0.624 29.287 30.300 -0.649 0.000 0.861 336 R HN 0.234 nan 8.270 nan 0.000 0.471 337 F N 0.106 119.874 119.950 -0.303 0.000 2.797 337 F HA 0.318 4.845 4.527 0.000 0.000 0.302 337 F C 0.116 175.462 175.800 -0.757 0.000 1.130 337 F CA -0.138 57.489 58.000 -0.622 0.000 1.387 337 F CB 0.172 38.595 39.000 -0.960 0.000 1.107 337 F HN -0.152 nan 8.300 nan 0.000 0.577 338 F N -2.139 117.850 119.950 0.065 0.000 2.620 338 F HA 0.567 5.094 4.527 0.000 0.000 0.320 338 F C -0.386 175.437 175.800 0.039 0.000 1.069 338 F CA -1.814 56.234 58.000 0.079 0.000 0.953 338 F CB 0.952 40.055 39.000 0.172 0.000 1.322 338 F HN -0.608 nan 8.300 nan 0.000 0.479 339 V N 2.384 122.423 119.914 0.207 0.000 2.334 339 V HA 0.219 4.339 4.120 0.000 0.000 0.267 339 V C -0.442 175.646 176.094 -0.009 0.000 1.040 339 V CA -0.863 61.469 62.300 0.054 0.000 0.866 339 V CB 0.156 31.953 31.823 -0.043 0.000 1.019 339 V HN 0.760 nan 8.190 nan 0.000 0.468 340 N N 4.142 122.802 118.700 -0.066 0.000 2.479 340 N HA 0.585 5.326 4.740 0.000 0.000 0.285 340 N C -1.055 174.178 175.510 -0.461 0.000 1.075 340 N CA -0.787 52.032 53.050 -0.385 0.000 0.967 340 N CB 2.182 40.399 38.487 -0.451 0.000 1.137 340 N HN 0.310 nan 8.380 nan 0.000 0.472 341 V N 2.108 121.580 119.914 -0.735 0.000 2.417 341 V HA 0.226 4.346 4.120 0.000 0.000 0.291 341 V C -1.212 174.333 176.094 -0.916 0.000 1.024 341 V CA -0.674 61.282 62.300 -0.573 0.000 0.861 341 V CB 0.335 31.951 31.823 -0.344 0.000 0.985 341 V HN 0.608 nan 8.190 nan 0.000 0.436 342 Y N 2.216 122.001 120.300 -0.857 0.000 2.478 342 Y HA 0.421 4.971 4.550 0.000 0.000 0.329 342 Y C 0.153 175.672 175.900 -0.634 0.000 0.967 342 Y CA -1.119 56.216 58.100 -1.276 0.000 1.255 342 Y CB 0.996 37.964 38.460 -2.486 0.000 1.103 342 Y HN 0.569 nan 8.280 nan 0.000 0.497 343 D N 3.763 124.115 120.400 -0.080 0.000 2.428 343 D HA 0.076 4.717 4.640 0.000 0.000 0.221 343 D C 0.291 176.744 176.300 0.256 0.000 1.123 343 D CA -0.576 53.429 54.000 0.009 0.000 0.869 343 D CB 0.214 40.971 40.800 -0.071 0.000 1.032 343 D HN 0.412 nan 8.370 nan 0.000 0.506 344 F N 1.504 121.584 119.950 0.218 0.000 2.789 344 F HA 0.357 4.884 4.527 0.000 0.000 0.300 344 F C 1.720 177.513 175.800 -0.012 0.000 1.132 344 F CA -0.324 57.751 58.000 0.126 0.000 1.404 344 F CB -0.349 38.735 39.000 0.140 0.000 1.114 344 F HN 0.272 nan 8.300 nan 0.000 0.584 345 G N 1.296 109.886 108.800 -0.349 0.000 2.425 345 G HA2 -0.175 3.785 3.960 0.000 0.000 0.213 345 G HA3 -0.175 3.785 3.960 0.000 0.000 0.213 345 G C 1.110 175.920 174.900 -0.149 0.000 1.201 345 G CA 0.629 45.551 45.100 -0.297 0.000 0.799 345 G HN 0.447 nan 8.290 nan 0.000 0.534 346 N N 0.622 119.234 118.700 -0.147 0.000 2.280 346 N HA 0.093 4.833 4.740 0.000 0.000 0.192 346 N C -0.210 175.262 175.510 -0.065 0.000 1.109 346 N CA -0.157 52.827 53.050 -0.110 0.000 0.855 346 N CB 0.290 38.683 38.487 -0.156 0.000 0.974 346 N HN 0.078 nan 8.380 nan 0.000 0.482 347 N N 1.440 120.127 118.700 -0.022 0.000 2.681 347 N HA -0.179 4.561 4.740 0.000 0.000 0.259 347 N C -1.044 174.540 175.510 0.123 0.000 1.066 347 N CA 0.829 53.900 53.050 0.034 0.000 0.717 347 N CB -0.820 37.558 38.487 -0.182 0.000 0.885 347 N HN 0.458 nan 8.380 nan 0.000 0.547 348 R N 0.235 120.827 120.500 0.154 0.000 2.744 348 R HA 0.664 5.004 4.340 0.000 0.000 0.279 348 R C -0.026 176.385 176.300 0.186 0.000 0.977 348 R CA -0.738 55.444 56.100 0.136 0.000 0.906 348 R CB 1.770 32.031 30.300 -0.065 0.000 1.197 348 R HN 0.105 nan 8.270 nan 0.000 0.463 349 I N 1.231 121.875 120.570 0.123 0.000 2.362 349 I HA 0.375 4.546 4.170 0.000 0.000 0.289 349 I C 0.411 176.337 176.117 -0.319 0.000 0.994 349 I CA -0.545 60.614 61.300 -0.236 0.000 1.158 349 I CB 2.056 39.888 38.000 -0.279 0.000 1.315 349 I HN 0.677 nan 8.210 nan 0.000 0.451 350 G N 5.443 113.879 108.800 -0.607 0.000 2.389 350 G HA2 0.740 4.700 3.960 0.000 0.000 0.328 350 G HA3 0.740 4.700 3.960 0.000 0.000 0.328 350 G C -1.323 173.045 174.900 -0.888 0.000 1.133 350 G CA -0.233 44.343 45.100 -0.875 0.000 0.891 350 G HN 0.342 nan 8.290 nan 0.000 0.485 351 F N 0.388 120.063 119.950 -0.458 0.000 2.557 351 F HA 0.669 5.196 4.527 0.001 0.000 0.316 351 F C 0.258 175.927 175.800 -0.218 0.000 1.141 351 F CA -0.670 57.133 58.000 -0.329 0.000 0.922 351 F CB 2.611 41.373 39.000 -0.398 0.000 1.194 351 F HN 0.717 nan 8.300 nan 0.000 0.443 352 A N 4.515 127.400 122.820 0.108 0.000 2.449 352 A HA 0.898 5.219 4.320 0.000 0.000 0.302 352 A C -3.004 174.717 177.584 0.229 0.000 1.048 352 A CA -1.876 50.219 52.037 0.097 0.000 0.708 352 A CB 2.039 21.029 19.000 -0.017 0.000 1.274 352 A HN 0.329 nan 8.150 nan 0.000 0.410 353 P HA 0.308 nan 4.420 nan 0.000 0.275 353 P C -0.526 176.799 177.300 0.041 0.000 1.228 353 P CA -0.103 63.085 63.100 0.147 0.000 0.786 353 P CB 0.766 32.524 31.700 0.097 0.000 0.927 354 L N 1.870 123.090 121.223 -0.005 0.000 2.426 354 L HA 0.253 4.593 4.340 0.000 0.000 0.271 354 L C 1.200 178.078 176.870 0.012 0.000 1.169 354 L CA -0.444 54.384 54.840 -0.021 0.000 0.836 354 L CB 0.355 42.407 42.059 -0.011 0.000 1.112 354 L HN 0.453 nan 8.230 nan 0.000 0.465 355 A N 2.674 125.519 122.820 0.041 0.000 2.445 355 A HA 0.190 4.511 4.320 0.000 0.000 0.242 355 A C 1.351 178.981 177.584 0.076 0.000 1.075 355 A CA -0.006 52.077 52.037 0.076 0.000 0.777 355 A CB 0.431 19.512 19.000 0.136 0.000 1.013 355 A HN 0.900 nan 8.150 nan 0.000 0.493 356 S N 1.947 117.660 115.700 0.022 0.000 2.393 356 S HA -0.322 4.148 4.470 0.000 0.000 0.234 356 S C 2.181 176.745 174.600 -0.059 0.000 1.064 356 S CA 2.064 60.255 58.200 -0.014 0.000 1.088 356 S CB -0.631 62.553 63.200 -0.025 0.000 0.939 356 S HN 1.196 nan 8.310 nan 0.000 0.448 357 A N -0.105 122.638 122.820 -0.129 0.000 2.076 357 A HA -0.071 4.250 4.320 0.000 0.000 0.220 357 A C 1.470 178.743 177.584 -0.518 0.000 1.160 357 A CA 1.310 53.129 52.037 -0.363 0.000 0.653 357 A CB -0.577 18.095 19.000 -0.547 0.000 0.801 357 A HN 0.676 nan 8.150 nan 0.000 0.455 358 Y N -0.269 120.010 120.300 -0.035 0.000 2.557 358 Y HA 0.275 4.825 4.550 0.000 0.000 0.247 358 Y C 0.425 176.332 175.900 0.011 0.000 1.164 358 Y CA -0.795 57.291 58.100 -0.022 0.000 1.218 358 Y CB 0.054 38.429 38.460 -0.141 0.000 1.210 358 Y HN 0.252 nan 8.280 nan 0.000 0.529 359 E N 1.705 121.962 120.200 0.096 0.000 2.442 359 E HA -0.021 4.329 4.350 0.000 0.000 0.262 359 E C -0.288 176.366 176.600 0.089 0.000 1.004 359 E CA -0.003 56.446 56.400 0.081 0.000 0.928 359 E CB 0.343 30.068 29.700 0.042 0.000 0.937 359 E HN 0.210 nan 8.360 nan 0.000 0.446 360 N N 3.456 122.212 118.700 0.094 0.000 2.444 360 N HA 0.186 4.926 4.740 0.000 0.000 0.271 360 N C -0.387 175.203 175.510 0.133 0.000 1.069 360 N CA 0.208 53.289 53.050 0.052 0.000 0.965 360 N CB 1.310 39.709 38.487 -0.146 0.000 1.092 360 N HN 0.481 nan 8.380 nan 0.000 0.476 361 E N 0.000 120.249 120.200 0.081 0.000 2.725 361 E HA 0.000 4.350 4.350 0.000 0.000 0.291 361 E CA 0.000 56.445 56.400 0.075 0.000 0.976 361 E CB 0.000 29.764 29.700 0.106 0.000 0.812 361 E HN 0.000 nan 8.360 nan 0.000 0.440