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 1w45_1_B DATA FIRST_RESID 8 DATA SEQUENCE IEQEGVTVAS SSHFNPDPDA ETLYKAMKGI GTNEQAIIDV LTKRSNTQRQ DATA SEQUENCE QIAKSFKAQF GKDLTETLKS ELSGKFERLI VALMYPPYRY EAKELHDAMK DATA SEQUENCE GLGTKEGVII EILASRTKNQ LREIMKAYEE DYGSSLEEDI QADTSGYLER DATA SEQUENCE ILVcLLQGSR DDVSSFVDPA LALQDAQDLY AAGEKIRGTD EMKFITILcT DATA SEQUENCE RSATHLLRVF EEYEKIANKS IEDSIKSETH GSLEEAMLTV VKCTQNLHSY DATA SEQUENCE FAERLYYAMK GAGTRDGTLI RNIVSRSEID LNLIKCHFKK MYGKTLSSMI DATA SEQUENCE MEDTSGDYKN ALLSLVGSDP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.078 176.117 -0.065 0.000 1.063 8 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 8 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 9 E N 2.745 122.896 120.200 -0.081 0.000 3.666 9 E HA 0.320 4.672 4.350 0.002 0.000 0.299 9 E C 0.472 176.993 176.600 -0.132 0.000 0.666 9 E CA -0.327 56.014 56.400 -0.098 0.000 1.878 9 E CB 0.661 30.314 29.700 -0.079 0.000 2.004 9 E HN 0.576 nan 8.360 nan 0.000 0.422 10 Q N -0.287 119.446 119.800 -0.112 0.000 2.282 10 Q HA -0.247 4.094 4.340 0.002 0.000 0.182 10 Q C -1.225 174.712 176.000 -0.106 0.000 0.609 10 Q CA 1.567 57.303 55.803 -0.110 0.000 1.397 10 Q CB -0.843 27.798 28.738 -0.161 0.000 1.458 10 Q HN 0.430 nan 8.270 nan 0.000 0.852 11 E N -0.729 119.399 120.200 -0.119 0.000 2.518 11 E HA 0.599 4.950 4.350 0.002 0.000 0.240 11 E C -0.454 176.074 176.600 -0.120 0.000 0.996 11 E CA 0.137 56.457 56.400 -0.133 0.000 0.768 11 E CB 1.759 31.345 29.700 -0.190 0.000 1.329 11 E HN 0.381 nan 8.360 nan 0.000 0.408 12 G N 1.115 109.854 108.800 -0.101 0.000 2.151 12 G HA2 0.007 3.968 3.960 0.002 0.000 0.183 12 G HA3 0.007 3.968 3.960 0.002 0.000 0.183 12 G C -0.621 174.231 174.900 -0.079 0.000 1.472 12 G CA -1.050 43.995 45.100 -0.092 0.000 1.060 12 G HN 0.247 nan 8.290 nan 0.000 0.641 13 V N 2.018 121.891 119.914 -0.068 0.000 2.715 13 V HA 0.690 4.811 4.120 0.002 0.000 0.299 13 V C 0.895 176.956 176.094 -0.055 0.000 1.054 13 V CA 0.503 62.769 62.300 -0.056 0.000 1.077 13 V CB 1.171 32.965 31.823 -0.049 0.000 0.972 13 V HN 0.913 nan 8.190 nan 0.000 0.484 14 T N 2.535 117.058 114.554 -0.050 0.000 2.831 14 T HA 0.517 4.868 4.350 0.002 0.000 0.287 14 T C 0.652 175.333 174.700 -0.031 0.000 1.070 14 T CA -0.496 61.575 62.100 -0.048 0.000 1.010 14 T CB 1.929 70.755 68.868 -0.069 0.000 1.264 14 T HN 0.169 nan 8.240 nan 0.000 0.532 15 V N -0.355 119.546 119.914 -0.023 0.000 2.627 15 V HA 0.516 4.637 4.120 0.002 0.000 0.239 15 V C 0.968 177.058 176.094 -0.006 0.000 1.077 15 V CA 0.705 62.999 62.300 -0.010 0.000 1.103 15 V CB -0.086 31.736 31.823 -0.001 0.000 0.802 15 V HN 1.006 nan 8.190 nan 0.000 0.482 16 A N 0.902 123.720 122.820 -0.002 0.000 2.943 16 A HA 0.659 4.980 4.320 0.002 0.000 0.327 16 A C -0.078 177.505 177.584 -0.001 0.000 1.141 16 A CA 0.210 52.251 52.037 0.007 0.000 0.773 16 A CB 0.602 19.617 19.000 0.025 0.000 1.143 16 A HN 0.457 nan 8.150 nan 0.000 0.463 17 S N 0.239 115.924 115.700 -0.024 0.000 2.620 17 S HA 0.655 5.126 4.470 0.002 0.000 0.244 17 S C -0.156 174.419 174.600 -0.043 0.000 1.192 17 S CA 0.296 58.463 58.200 -0.055 0.000 1.148 17 S CB 1.285 64.413 63.200 -0.119 0.000 1.106 17 S HN 0.920 nan 8.310 nan 0.000 0.474 18 S N 2.606 118.297 115.700 -0.016 0.000 2.597 18 S HA 0.288 4.759 4.470 0.002 0.000 0.275 18 S C 0.685 175.296 174.600 0.018 0.000 1.040 18 S CA 0.563 58.759 58.200 -0.007 0.000 1.187 18 S CB -0.242 62.960 63.200 0.003 0.000 0.988 18 S HN 1.044 nan 8.310 nan 0.000 0.490 19 S N 0.787 116.516 115.700 0.048 0.000 2.677 19 S HA 0.510 4.981 4.470 0.002 0.000 0.290 19 S C -0.031 174.658 174.600 0.148 0.000 1.124 19 S CA -0.482 57.773 58.200 0.091 0.000 1.017 19 S CB -0.167 63.091 63.200 0.097 0.000 1.215 19 S HN 0.431 nan 8.310 nan 0.000 0.524 20 H N 0.514 119.635 119.070 0.084 0.000 3.193 20 H HA -0.005 4.552 4.556 0.002 0.000 0.306 20 H C -1.269 174.175 175.328 0.193 0.000 0.960 20 H CA 1.296 57.408 56.048 0.107 0.000 1.375 20 H CB -0.283 29.516 29.762 0.062 0.000 1.321 20 H HN 0.546 nan 8.280 nan 0.000 0.578 21 F N 5.231 125.057 119.950 -0.207 0.000 2.607 21 F HA 0.210 4.739 4.527 0.002 0.000 0.322 21 F C -1.124 174.604 175.800 -0.121 0.000 1.176 21 F CA -0.877 57.080 58.000 -0.071 0.000 0.977 21 F CB 0.955 39.925 39.000 -0.051 0.000 1.242 21 F HN 0.550 nan 8.300 nan 0.000 0.465 22 N N 7.720 126.024 118.700 -0.660 0.000 2.420 22 N HA 0.346 5.087 4.740 0.002 0.000 0.249 22 N C -1.893 172.954 175.510 -1.106 0.000 1.033 22 N CA -1.819 50.847 53.050 -0.640 0.000 0.944 22 N CB 1.342 39.675 38.487 -0.257 0.000 1.113 22 N HN 0.370 nan 8.380 nan 0.000 0.502 23 P HA 0.014 nan 4.420 nan 0.000 0.241 23 P C -0.160 177.031 177.300 -0.181 0.000 1.191 23 P CA 0.548 63.321 63.100 -0.545 0.000 0.771 23 P CB 0.527 32.139 31.700 -0.147 0.000 0.929 24 D N 1.040 121.334 120.400 -0.177 0.000 2.110 24 D HA -0.042 4.599 4.640 0.002 0.000 0.202 24 D C -0.585 175.719 176.300 0.008 0.000 0.975 24 D CA 1.279 55.240 54.000 -0.065 0.000 0.839 24 D CB -1.777 38.969 40.800 -0.089 0.000 0.996 24 D HN 0.258 nan 8.370 nan 0.000 0.464 25 P HA -0.117 nan 4.420 nan 0.000 0.218 25 P C 0.837 178.194 177.300 0.096 0.000 1.148 25 P CA 1.285 64.410 63.100 0.043 0.000 0.822 25 P CB 0.109 31.819 31.700 0.017 0.000 0.784 26 D N -0.230 120.230 120.400 0.101 0.000 2.149 26 D HA -0.034 4.608 4.640 0.002 0.000 0.201 26 D C 2.135 178.564 176.300 0.215 0.000 0.972 26 D CA 1.315 55.409 54.000 0.156 0.000 0.835 26 D CB -0.710 40.208 40.800 0.196 0.000 0.966 26 D HN 0.067 nan 8.370 nan 0.000 0.476 27 A N 0.857 123.831 122.820 0.255 0.000 1.933 27 A HA -0.212 4.109 4.320 0.002 0.000 0.218 27 A C 2.094 180.005 177.584 0.546 0.000 1.175 27 A CA 1.533 53.842 52.037 0.453 0.000 0.628 27 A CB -0.448 18.796 19.000 0.407 0.000 0.814 27 A HN 0.208 nan 8.150 nan 0.000 0.444 28 E N -0.897 119.535 120.200 0.386 0.000 2.046 28 E HA -0.123 4.228 4.350 0.002 0.000 0.190 28 E C 2.046 178.811 176.600 0.275 0.000 0.982 28 E CA 1.461 58.086 56.400 0.376 0.000 0.800 28 E CB -0.090 29.772 29.700 0.270 0.000 0.756 28 E HN 0.573 nan 8.360 nan 0.000 0.449 29 T N 1.901 116.576 114.554 0.202 0.000 2.665 29 T HA -0.192 4.159 4.350 0.002 0.000 0.268 29 T C 1.924 176.705 174.700 0.135 0.000 1.035 29 T CA 1.222 63.407 62.100 0.141 0.000 1.151 29 T CB -0.286 68.650 68.868 0.113 0.000 0.862 29 T HN 0.149 nan 8.240 nan 0.000 0.438 30 L N -0.412 120.917 121.223 0.177 0.000 2.042 30 L HA -0.136 4.205 4.340 0.002 0.000 0.210 30 L C 2.411 179.401 176.870 0.199 0.000 1.076 30 L CA 1.699 56.630 54.840 0.150 0.000 0.749 30 L CB -0.633 41.493 42.059 0.112 0.000 0.893 30 L HN 0.303 nan 8.230 nan 0.000 0.432 31 Y N 1.233 121.616 120.300 0.138 0.000 2.145 31 Y HA -0.268 4.283 4.550 0.002 0.000 0.286 31 Y C 2.520 178.341 175.900 -0.132 0.000 1.145 31 Y CA 1.633 59.648 58.100 -0.141 0.000 1.148 31 Y CB -0.148 37.756 38.460 -0.927 0.000 0.981 31 Y HN -0.009 nan 8.280 nan 0.000 0.507 32 K N -0.224 120.107 120.400 -0.115 0.000 2.283 32 K HA -0.055 4.266 4.320 0.002 0.000 0.202 32 K C 2.136 178.657 176.600 -0.131 0.000 1.048 32 K CA 0.813 57.002 56.287 -0.162 0.000 0.948 32 K CB -0.211 32.289 32.500 0.000 0.000 0.742 32 K HN 0.418 nan 8.250 nan 0.000 0.458 33 A N 0.386 123.165 122.820 -0.067 0.000 2.072 33 A HA 0.014 4.335 4.320 0.002 0.000 0.216 33 A C 1.866 179.413 177.584 -0.061 0.000 1.156 33 A CA 0.931 52.944 52.037 -0.040 0.000 0.701 33 A CB -0.077 18.927 19.000 0.007 0.000 0.816 33 A HN 0.153 nan 8.150 nan 0.000 0.458 34 M N -1.080 118.458 119.600 -0.103 0.000 2.538 34 M HA 0.136 4.617 4.480 0.002 0.000 0.259 34 M C 0.838 177.049 176.300 -0.149 0.000 1.217 34 M CA 0.083 55.330 55.300 -0.089 0.000 1.131 34 M CB 0.240 32.815 32.600 -0.042 0.000 1.382 34 M HN 0.236 nan 8.290 nan 0.000 0.520 35 K N 2.004 122.224 120.400 -0.299 0.000 2.451 35 K HA 0.296 4.617 4.320 0.002 0.000 0.280 35 K C 0.375 176.857 176.600 -0.196 0.000 1.020 35 K CA 1.052 57.132 56.287 -0.345 0.000 1.008 35 K CB 0.257 32.325 32.500 -0.720 0.000 0.917 35 K HN 0.319 nan 8.250 nan 0.000 0.478 36 G N 3.218 111.942 108.800 -0.127 0.000 2.482 36 G HA2 -0.213 3.748 3.960 0.002 0.000 0.214 36 G HA3 -0.213 3.748 3.960 0.002 0.000 0.214 36 G C -0.810 174.058 174.900 -0.053 0.000 1.271 36 G CA -0.286 44.767 45.100 -0.078 0.000 0.944 36 G HN 0.621 nan 8.290 nan 0.000 0.568 37 I N 2.590 123.135 120.570 -0.040 0.000 2.353 37 I HA 0.605 4.776 4.170 0.002 0.000 0.293 37 I C 0.992 177.092 176.117 -0.029 0.000 0.992 37 I CA 1.129 62.412 61.300 -0.028 0.000 1.268 37 I CB 0.929 38.918 38.000 -0.020 0.000 1.387 37 I HN 2.247 nan 8.210 nan 0.000 0.478 38 G N 3.625 112.412 108.800 -0.022 0.000 2.690 38 G HA2 -0.028 3.934 3.960 0.002 0.000 0.686 38 G HA3 -0.028 3.934 3.960 0.002 0.000 0.686 38 G C -0.658 174.229 174.900 -0.022 0.000 1.277 38 G CA -0.913 44.176 45.100 -0.019 0.000 0.799 38 G HN 0.641 nan 8.290 nan 0.000 0.613 39 T N 0.743 115.290 114.554 -0.011 0.000 2.881 39 T HA 0.527 4.878 4.350 0.002 0.000 0.290 39 T C -0.145 174.557 174.700 0.002 0.000 1.000 39 T CA -0.687 61.413 62.100 -0.000 0.000 0.978 39 T CB 1.729 70.612 68.868 0.026 0.000 0.997 39 T HN 0.783 nan 8.240 nan 0.000 0.443 40 N N 1.953 120.656 118.700 0.005 0.000 2.645 40 N HA 0.209 4.950 4.740 0.002 0.000 0.233 40 N C 0.812 176.343 175.510 0.034 0.000 1.058 40 N CA -0.388 52.666 53.050 0.007 0.000 0.942 40 N CB 0.878 39.365 38.487 0.001 0.000 1.210 40 N HN 0.505 nan 8.380 nan 0.000 0.512 41 E N 1.212 121.426 120.200 0.025 0.000 2.077 41 E HA -0.208 4.144 4.350 0.002 0.000 0.193 41 E C 1.260 177.894 176.600 0.056 0.000 0.989 41 E CA 1.141 57.574 56.400 0.054 0.000 0.800 41 E CB 0.083 29.692 29.700 -0.152 0.000 0.746 41 E HN 0.549 nan 8.360 nan 0.000 0.452 42 Q N 0.458 120.255 119.800 -0.004 0.000 2.096 42 Q HA -0.129 4.212 4.340 0.002 0.000 0.204 42 Q C 2.000 178.024 176.000 0.040 0.000 0.982 42 Q CA 1.940 57.747 55.803 0.007 0.000 0.850 42 Q CB -0.554 28.176 28.738 -0.013 0.000 0.901 42 Q HN 0.295 nan 8.270 nan 0.000 0.422 43 A N -0.162 122.682 122.820 0.040 0.000 1.940 43 A HA -0.169 4.152 4.320 0.002 0.000 0.219 43 A C 2.103 179.725 177.584 0.064 0.000 1.176 43 A CA 1.586 53.651 52.037 0.047 0.000 0.631 43 A CB -0.722 18.302 19.000 0.039 0.000 0.814 43 A HN 0.473 nan 8.150 nan 0.000 0.446 44 I N -0.565 120.057 120.570 0.087 0.000 2.202 44 I HA -0.223 3.948 4.170 0.002 0.000 0.242 44 I C 2.294 178.473 176.117 0.103 0.000 1.091 44 I CA 1.161 62.517 61.300 0.093 0.000 1.368 44 I CB -0.342 37.737 38.000 0.131 0.000 1.058 44 I HN 0.284 nan 8.210 nan 0.000 0.410 45 I N 0.942 121.607 120.570 0.157 0.000 2.127 45 I HA -0.336 3.835 4.170 0.002 0.000 0.241 45 I C 2.002 178.157 176.117 0.064 0.000 1.075 45 I CA 1.581 62.959 61.300 0.130 0.000 1.334 45 I CB -0.542 37.537 38.000 0.131 0.000 1.040 45 I HN 0.240 nan 8.210 nan 0.000 0.405 46 D N 0.163 120.594 120.400 0.052 0.000 2.263 46 D HA -0.114 4.528 4.640 0.002 0.000 0.208 46 D C 2.182 178.506 176.300 0.039 0.000 0.971 46 D CA 0.957 54.979 54.000 0.037 0.000 0.867 46 D CB -0.125 40.695 40.800 0.034 0.000 0.929 46 D HN 0.195 nan 8.370 nan 0.000 0.492 47 V N 0.166 120.108 119.914 0.047 0.000 2.341 47 V HA -0.096 4.025 4.120 0.002 0.000 0.240 47 V C 2.181 178.291 176.094 0.027 0.000 1.035 47 V CA 0.632 62.962 62.300 0.051 0.000 1.033 47 V CB -0.147 31.717 31.823 0.067 0.000 0.678 47 V HN 0.098 nan 8.190 nan 0.000 0.464 48 L N 0.904 122.135 121.223 0.013 0.000 2.156 48 L HA -0.071 4.270 4.340 0.002 0.000 0.208 48 L C 2.599 179.451 176.870 -0.030 0.000 1.095 48 L CA 2.519 57.348 54.840 -0.018 0.000 0.770 48 L CB -1.232 40.803 42.059 -0.039 0.000 0.914 48 L HN 0.634 nan 8.230 nan 0.000 0.439 49 T N -5.038 109.509 114.554 -0.011 0.000 3.100 49 T HA -0.023 4.328 4.350 0.002 0.000 0.253 49 T C 1.484 176.167 174.700 -0.029 0.000 1.118 49 T CA 0.364 62.451 62.100 -0.022 0.000 1.058 49 T CB -0.058 68.807 68.868 -0.004 0.000 0.953 49 T HN 0.085 nan 8.240 nan 0.000 0.515 50 K N 0.440 120.826 120.400 -0.022 0.000 2.514 50 K HA 0.304 4.625 4.320 0.002 0.000 0.207 50 K C -0.149 176.423 176.600 -0.046 0.000 1.035 50 K CA -0.413 55.859 56.287 -0.025 0.000 1.113 50 K CB 0.471 32.969 32.500 -0.004 0.000 0.846 50 K HN 0.039 nan 8.250 nan 0.000 0.491 51 R N 0.062 120.519 120.500 -0.072 0.000 2.795 51 R HA 0.276 4.617 4.340 0.002 0.000 0.275 51 R C -0.270 175.945 176.300 -0.141 0.000 0.981 51 R CA -0.649 55.373 56.100 -0.130 0.000 0.917 51 R CB 1.648 31.865 30.300 -0.137 0.000 1.202 51 R HN 0.140 nan 8.270 nan 0.000 0.469 52 S N -0.199 115.389 115.700 -0.186 0.000 2.614 52 S HA 0.021 4.492 4.470 0.002 0.000 0.265 52 S C 1.077 175.587 174.600 -0.150 0.000 1.303 52 S CA -0.171 57.937 58.200 -0.154 0.000 1.000 52 S CB 1.035 64.139 63.200 -0.159 0.000 0.935 52 S HN 0.716 nan 8.310 nan 0.000 0.551 53 N N 1.131 119.756 118.700 -0.124 0.000 2.069 53 N HA -0.150 4.592 4.740 0.002 0.000 0.191 53 N C 1.602 177.049 175.510 -0.105 0.000 1.031 53 N CA 2.080 55.062 53.050 -0.114 0.000 0.852 53 N CB -0.537 37.882 38.487 -0.113 0.000 1.018 53 N HN 0.737 nan 8.380 nan 0.000 0.423 54 T N 0.295 114.787 114.554 -0.104 0.000 2.720 54 T HA -0.188 4.163 4.350 0.002 0.000 0.268 54 T C 1.710 176.346 174.700 -0.108 0.000 1.037 54 T CA 1.342 63.389 62.100 -0.088 0.000 1.144 54 T CB -0.338 68.483 68.868 -0.079 0.000 0.864 54 T HN 0.388 nan 8.240 nan 0.000 0.444 55 Q N 0.360 120.030 119.800 -0.217 0.000 2.084 55 Q HA -0.049 4.292 4.340 0.002 0.000 0.202 55 Q C 2.651 178.586 176.000 -0.108 0.000 0.978 55 Q CA 1.144 56.733 55.803 -0.355 0.000 0.844 55 Q CB -0.160 28.103 28.738 -0.792 0.000 0.898 55 Q HN 0.444 nan 8.270 nan 0.000 0.426 56 R N 0.172 120.613 120.500 -0.098 0.000 2.105 56 R HA -0.153 4.189 4.340 0.002 0.000 0.239 56 R C 2.279 178.572 176.300 -0.012 0.000 1.135 56 R CA 1.105 57.179 56.100 -0.042 0.000 0.967 56 R CB -0.036 30.218 30.300 -0.075 0.000 0.861 56 R HN 0.314 nan 8.270 nan 0.000 0.442 57 Q N 0.264 120.050 119.800 -0.022 0.000 2.079 57 Q HA -0.144 4.197 4.340 0.002 0.000 0.200 57 Q C 2.093 178.115 176.000 0.037 0.000 0.974 57 Q CA 1.216 57.013 55.803 -0.010 0.000 0.840 57 Q CB -0.144 28.581 28.738 -0.022 0.000 0.898 57 Q HN 0.324 nan 8.270 nan 0.000 0.430 58 Q N 0.450 120.299 119.800 0.082 0.000 2.084 58 Q HA -0.035 4.306 4.340 0.002 0.000 0.202 58 Q C 2.292 178.384 176.000 0.152 0.000 0.978 58 Q CA 0.892 56.777 55.803 0.138 0.000 0.844 58 Q CB -0.363 28.523 28.738 0.247 0.000 0.898 58 Q HN 0.451 nan 8.270 nan 0.000 0.426 59 I N 0.485 121.173 120.570 0.196 0.000 2.264 59 I HA -0.278 3.894 4.170 0.002 0.000 0.248 59 I C 2.217 178.435 176.117 0.168 0.000 1.111 59 I CA 1.121 62.534 61.300 0.189 0.000 1.382 59 I CB -0.373 37.743 38.000 0.194 0.000 1.060 59 I HN 0.066 nan 8.210 nan 0.000 0.418 60 A N 0.619 123.501 122.820 0.105 0.000 1.897 60 A HA -0.132 4.189 4.320 0.002 0.000 0.215 60 A C 2.294 179.963 177.584 0.141 0.000 1.181 60 A CA 1.064 53.161 52.037 0.101 0.000 0.620 60 A CB -0.240 18.764 19.000 0.006 0.000 0.821 60 A HN 0.167 nan 8.150 nan 0.000 0.443 61 K N 0.260 120.712 120.400 0.087 0.000 2.044 61 K HA -0.150 4.171 4.320 0.002 0.000 0.210 61 K C 2.333 178.971 176.600 0.063 0.000 1.049 61 K CA 1.653 57.976 56.287 0.060 0.000 0.927 61 K CB -1.000 31.520 32.500 0.032 0.000 0.713 61 K HN 0.483 nan 8.250 nan 0.000 0.443 62 S N 0.230 115.974 115.700 0.073 0.000 2.402 62 S HA -0.114 4.357 4.470 0.002 0.000 0.229 62 S C 1.891 176.527 174.600 0.060 0.000 1.021 62 S CA 0.623 58.841 58.200 0.030 0.000 0.974 62 S CB -0.271 62.946 63.200 0.029 0.000 0.800 62 S HN 0.307 nan 8.310 nan 0.000 0.484 63 F N 2.074 122.063 119.950 0.065 0.000 2.084 63 F HA 0.092 4.620 4.527 0.002 0.000 0.296 63 F C 2.328 178.220 175.800 0.153 0.000 1.111 63 F CA 1.911 60.037 58.000 0.210 0.000 1.224 63 F CB -0.403 38.724 39.000 0.211 0.000 0.991 63 F HN 0.139 nan 8.300 nan 0.000 0.471 64 K N 0.171 120.743 120.400 0.287 0.000 2.103 64 K HA -0.189 4.132 4.320 0.002 0.000 0.207 64 K C 2.108 178.688 176.600 -0.033 0.000 1.048 64 K CA 1.295 57.663 56.287 0.137 0.000 0.930 64 K CB -0.369 32.204 32.500 0.122 0.000 0.716 64 K HN 0.348 nan 8.250 nan 0.000 0.444 65 A N 0.677 123.445 122.820 -0.087 0.000 1.929 65 A HA -0.131 4.191 4.320 0.002 0.000 0.216 65 A C 1.886 179.299 177.584 -0.285 0.000 1.176 65 A CA 1.094 53.042 52.037 -0.148 0.000 0.628 65 A CB -0.254 18.672 19.000 -0.123 0.000 0.816 65 A HN 0.422 nan 8.150 nan 0.000 0.444 66 Q N -2.089 117.406 119.800 -0.508 0.000 2.212 66 Q HA 0.034 4.376 4.340 0.002 0.000 0.199 66 Q C 0.408 175.799 176.000 -1.015 0.000 0.950 66 Q CA 1.060 56.310 55.803 -0.923 0.000 0.863 66 Q CB 0.064 27.869 28.738 -1.555 0.000 0.944 66 Q HN 0.749 nan 8.270 nan 0.000 0.465 67 F N -2.103 117.616 119.950 -0.384 0.000 2.856 67 F HA 0.370 4.898 4.527 0.002 0.000 0.338 67 F C 1.202 176.860 175.800 -0.237 0.000 1.100 67 F CA 0.175 57.918 58.000 -0.429 0.000 1.150 67 F CB 0.876 39.419 39.000 -0.761 0.000 1.101 67 F HN 0.047 nan 8.300 nan 0.000 0.548 68 G N 0.645 109.424 108.800 -0.035 0.000 2.189 68 G HA2 -0.280 3.682 3.960 0.002 0.000 0.267 68 G HA3 -0.280 3.682 3.960 0.002 0.000 0.267 68 G C 0.374 175.315 174.900 0.068 0.000 0.975 68 G CA 0.237 45.343 45.100 0.010 0.000 0.644 68 G HN 0.235 nan 8.290 nan 0.000 0.537 69 K N 0.642 121.120 120.400 0.130 0.000 2.270 69 K HA 0.382 4.703 4.320 0.002 0.000 0.255 69 K C -0.622 176.169 176.600 0.319 0.000 0.936 69 K CA -0.851 55.560 56.287 0.207 0.000 0.809 69 K CB 1.967 34.624 32.500 0.261 0.000 1.131 69 K HN 0.227 nan 8.250 nan 0.000 0.427 70 D N 1.566 122.090 120.400 0.205 0.000 2.472 70 D HA -0.078 4.563 4.640 0.002 0.000 0.237 70 D C 1.060 177.440 176.300 0.134 0.000 1.141 70 D CA -0.108 53.987 54.000 0.158 0.000 0.875 70 D CB 0.749 41.584 40.800 0.060 0.000 1.192 70 D HN 0.307 nan 8.370 nan 0.000 0.450 71 L N 3.342 124.569 121.223 0.006 0.000 2.023 71 L HA -0.054 4.287 4.340 0.002 0.000 0.205 71 L C 2.081 178.810 176.870 -0.234 0.000 1.073 71 L CA 1.713 56.355 54.840 -0.330 0.000 0.745 71 L CB -0.954 40.834 42.059 -0.451 0.000 0.900 71 L HN 0.618 nan 8.230 nan 0.000 0.435 72 T N -0.316 114.143 114.554 -0.158 0.000 2.788 72 T HA -0.138 4.213 4.350 0.002 0.000 0.268 72 T C 1.733 176.387 174.700 -0.077 0.000 1.044 72 T CA 1.307 63.328 62.100 -0.131 0.000 1.139 72 T CB -0.212 68.562 68.868 -0.156 0.000 0.867 72 T HN 0.336 nan 8.240 nan 0.000 0.454 73 E N 1.054 121.227 120.200 -0.046 0.000 2.058 73 E HA -0.101 4.251 4.350 0.002 0.000 0.194 73 E C 2.538 179.134 176.600 -0.006 0.000 0.997 73 E CA 1.368 57.763 56.400 -0.009 0.000 0.801 73 E CB -0.674 29.037 29.700 0.017 0.000 0.746 73 E HN 0.461 nan 8.360 nan 0.000 0.450 74 T N 1.944 116.494 114.554 -0.007 0.000 2.746 74 T HA -0.125 4.227 4.350 0.002 0.000 0.267 74 T C 1.837 176.511 174.700 -0.043 0.000 1.039 74 T CA 0.594 62.696 62.100 0.003 0.000 1.142 74 T CB -0.151 68.746 68.868 0.048 0.000 0.866 74 T HN -0.013 nan 8.240 nan 0.000 0.444 75 L N 1.293 122.459 121.223 -0.096 0.000 2.079 75 L HA -0.007 4.334 4.340 0.002 0.000 0.210 75 L C 2.352 179.181 176.870 -0.068 0.000 1.081 75 L CA 1.608 56.385 54.840 -0.105 0.000 0.752 75 L CB -0.855 41.117 42.059 -0.145 0.000 0.896 75 L HN 0.202 nan 8.230 nan 0.000 0.433 76 K N -1.107 119.267 120.400 -0.044 0.000 2.097 76 K HA -0.100 4.221 4.320 0.002 0.000 0.206 76 K C 2.115 178.711 176.600 -0.007 0.000 1.049 76 K CA 1.537 57.813 56.287 -0.018 0.000 0.933 76 K CB 0.015 32.516 32.500 0.002 0.000 0.717 76 K HN 0.273 nan 8.250 nan 0.000 0.442 77 S N 0.768 116.467 115.700 -0.002 0.000 2.377 77 S HA -0.080 4.391 4.470 0.002 0.000 0.223 77 S C 1.772 176.376 174.600 0.007 0.000 1.030 77 S CA 0.917 59.121 58.200 0.007 0.000 0.970 77 S CB 0.003 63.211 63.200 0.014 0.000 0.830 77 S HN 0.241 nan 8.310 nan 0.000 0.473 78 E N 0.618 120.819 120.200 0.002 0.000 2.230 78 E HA 0.182 4.533 4.350 0.002 0.000 0.192 78 E C 0.232 176.849 176.600 0.028 0.000 0.987 78 E CA 0.353 56.759 56.400 0.010 0.000 0.841 78 E CB 0.085 29.786 29.700 0.002 0.000 0.783 78 E HN 0.415 nan 8.360 nan 0.000 0.481 79 L N -0.423 120.811 121.223 0.020 0.000 2.332 79 L HA 0.527 4.868 4.340 0.002 0.000 0.269 79 L C 0.237 177.134 176.870 0.045 0.000 1.016 79 L CA -0.863 54.012 54.840 0.058 0.000 0.809 79 L CB 1.774 43.832 42.059 -0.002 0.000 1.280 79 L HN -0.087 nan 8.230 nan 0.000 0.447 80 S N -1.004 114.746 115.700 0.084 0.000 2.685 80 S HA 0.895 5.366 4.470 0.002 0.000 0.282 80 S C -0.088 174.547 174.600 0.059 0.000 1.159 80 S CA -0.208 58.022 58.200 0.050 0.000 0.833 80 S CB 1.514 64.737 63.200 0.038 0.000 1.151 80 S HN 1.284 nan 8.310 nan 0.000 0.485 81 G N 1.598 110.406 108.800 0.013 0.000 2.575 81 G HA2 -0.285 3.677 3.960 0.002 0.000 0.267 81 G HA3 -0.285 3.677 3.960 0.002 0.000 0.267 81 G C 0.325 175.186 174.900 -0.066 0.000 1.264 81 G CA 0.539 45.626 45.100 -0.022 0.000 0.935 81 G HN 0.928 nan 8.290 nan 0.000 0.568 82 K N -0.895 119.399 120.400 -0.176 0.000 2.097 82 K HA 0.001 4.322 4.320 0.002 0.000 0.206 82 K C 2.317 178.812 176.600 -0.175 0.000 1.049 82 K CA 1.804 57.849 56.287 -0.404 0.000 0.933 82 K CB -0.186 31.678 32.500 -1.060 0.000 0.717 82 K HN 0.350 nan 8.250 nan 0.000 0.442 83 F N 2.782 122.665 119.950 -0.111 0.000 2.091 83 F HA -0.256 4.272 4.527 0.002 0.000 0.299 83 F C 2.348 178.171 175.800 0.037 0.000 1.103 83 F CA 1.619 59.661 58.000 0.071 0.000 1.228 83 F CB -0.271 38.772 39.000 0.071 0.000 0.984 83 F HN 0.079 nan 8.300 nan 0.000 0.477 84 E N 0.523 120.667 120.200 -0.093 0.000 2.085 84 E HA -0.243 4.108 4.350 0.002 0.000 0.194 84 E C 2.434 178.956 176.600 -0.130 0.000 0.994 84 E CA 1.389 57.688 56.400 -0.168 0.000 0.801 84 E CB -0.202 29.462 29.700 -0.060 0.000 0.743 84 E HN 0.447 nan 8.360 nan 0.000 0.453 85 R N 0.073 120.529 120.500 -0.072 0.000 2.081 85 R HA -0.166 4.175 4.340 0.002 0.000 0.235 85 R C 2.560 178.854 176.300 -0.010 0.000 1.131 85 R CA 1.133 57.216 56.100 -0.029 0.000 0.960 85 R CB -0.476 29.806 30.300 -0.030 0.000 0.856 85 R HN 0.189 nan 8.270 nan 0.000 0.436 86 L N 1.050 122.271 121.223 -0.003 0.000 2.027 86 L HA -0.110 4.231 4.340 0.002 0.000 0.206 86 L C 2.061 178.882 176.870 -0.081 0.000 1.074 86 L CA 1.646 56.502 54.840 0.026 0.000 0.745 86 L CB -0.345 41.814 42.059 0.166 0.000 0.898 86 L HN 0.045 nan 8.230 nan 0.000 0.433 87 I N -1.038 119.408 120.570 -0.207 0.000 2.315 87 I HA -0.178 3.993 4.170 0.002 0.000 0.248 87 I C 2.554 178.580 176.117 -0.151 0.000 1.117 87 I CA 0.967 62.117 61.300 -0.249 0.000 1.404 87 I CB -1.123 36.593 38.000 -0.474 0.000 1.071 87 I HN 0.099 nan 8.210 nan 0.000 0.419 88 V N 1.272 121.128 119.914 -0.097 0.000 2.515 88 V HA -0.166 3.956 4.120 0.002 0.000 0.250 88 V C 2.737 178.894 176.094 0.105 0.000 1.058 88 V CA 1.507 63.814 62.300 0.012 0.000 1.064 88 V CB -0.816 31.046 31.823 0.065 0.000 0.675 88 V HN 0.430 nan 8.190 nan 0.000 0.461 89 A N -0.516 122.317 122.820 0.022 0.000 2.015 89 A HA -0.093 4.228 4.320 0.002 0.000 0.219 89 A C 2.140 179.561 177.584 -0.272 0.000 1.163 89 A CA 1.321 53.306 52.037 -0.087 0.000 0.646 89 A CB -0.417 18.531 19.000 -0.087 0.000 0.806 89 A HN 0.512 nan 8.150 nan 0.000 0.448 90 L N -1.067 120.055 121.223 -0.169 0.000 2.291 90 L HA -0.093 4.248 4.340 0.002 0.000 0.214 90 L C 2.302 179.095 176.870 -0.127 0.000 1.120 90 L CA 0.468 55.204 54.840 -0.174 0.000 0.799 90 L CB -0.265 41.715 42.059 -0.132 0.000 0.925 90 L HN 0.324 nan 8.230 nan 0.000 0.446 91 M N -1.507 118.052 119.600 -0.068 0.000 2.447 91 M HA 0.013 4.494 4.480 0.002 0.000 0.264 91 M C 0.350 176.587 176.300 -0.106 0.000 1.095 91 M CA 0.543 55.785 55.300 -0.097 0.000 1.125 91 M CB -0.536 31.985 32.600 -0.132 0.000 1.389 91 M HN -0.044 nan 8.290 nan 0.000 0.459 92 Y N 1.186 121.418 120.300 -0.112 0.000 2.425 92 Y HA 0.148 4.699 4.550 0.002 0.000 0.331 92 Y C -1.754 174.109 175.900 -0.062 0.000 1.157 92 Y CA -1.973 56.104 58.100 -0.039 0.000 1.372 92 Y CB -0.247 38.259 38.460 0.077 0.000 1.253 92 Y HN 0.064 nan 8.280 nan 0.000 0.536 93 P HA -0.033 nan 4.420 nan 0.000 0.270 93 P C -1.939 175.377 177.300 0.026 0.000 1.223 93 P CA -1.039 62.078 63.100 0.027 0.000 0.785 93 P CB 0.332 32.054 31.700 0.037 0.000 0.923 94 P HA -0.141 nan 4.420 nan 0.000 0.228 94 P C 0.272 177.278 177.300 -0.491 0.000 1.151 94 P CA 1.792 64.681 63.100 -0.353 0.000 0.770 94 P CB -0.117 31.217 31.700 -0.610 0.000 0.786 95 Y N -1.291 119.102 120.300 0.155 0.000 2.526 95 Y HA 0.313 4.864 4.550 0.002 0.000 0.265 95 Y C 2.699 178.706 175.900 0.178 0.000 1.092 95 Y CA -0.403 57.787 58.100 0.149 0.000 1.277 95 Y CB -0.794 37.731 38.460 0.109 0.000 1.228 95 Y HN -0.257 nan 8.280 nan 0.000 0.507 96 R N -0.255 120.429 120.500 0.306 0.000 2.139 96 R HA -0.253 4.088 4.340 0.002 0.000 0.243 96 R C 1.968 178.472 176.300 0.340 0.000 1.145 96 R CA 1.818 58.109 56.100 0.319 0.000 0.976 96 R CB -0.508 29.985 30.300 0.323 0.000 0.866 96 R HN 0.380 nan 8.270 nan 0.000 0.449 97 Y N 1.137 121.532 120.300 0.158 0.000 2.163 97 Y HA -0.144 4.407 4.550 0.002 0.000 0.288 97 Y C 1.717 177.612 175.900 -0.008 0.000 1.136 97 Y CA 1.860 59.953 58.100 -0.013 0.000 1.147 97 Y CB -0.191 38.274 38.460 0.008 0.000 0.987 97 Y HN 0.053 nan 8.280 nan 0.000 0.509 98 E N 0.216 120.371 120.200 -0.075 0.000 2.077 98 E HA -0.161 4.191 4.350 0.002 0.000 0.193 98 E C 2.383 178.983 176.600 0.000 0.000 0.989 98 E CA 1.442 57.775 56.400 -0.113 0.000 0.800 98 E CB -0.534 29.211 29.700 0.076 0.000 0.746 98 E HN 0.532 nan 8.360 nan 0.000 0.452 99 A N 1.152 124.068 122.820 0.160 0.000 1.908 99 A HA -0.295 4.026 4.320 0.002 0.000 0.218 99 A C 2.087 179.825 177.584 0.257 0.000 1.181 99 A CA 1.934 54.175 52.037 0.340 0.000 0.627 99 A CB -0.484 18.765 19.000 0.416 0.000 0.818 99 A HN 0.150 nan 8.150 nan 0.000 0.445 100 K N -0.673 119.799 120.400 0.120 0.000 2.057 100 K HA -0.199 4.122 4.320 0.002 0.000 0.206 100 K C 1.990 178.528 176.600 -0.102 0.000 1.050 100 K CA 1.695 57.989 56.287 0.011 0.000 0.935 100 K CB -0.131 32.262 32.500 -0.178 0.000 0.715 100 K HN 0.365 nan 8.250 nan 0.000 0.439 101 E N 0.902 120.966 120.200 -0.227 0.000 2.110 101 E HA -0.113 4.239 4.350 0.002 0.000 0.193 101 E C 1.933 178.474 176.600 -0.098 0.000 0.988 101 E CA 1.006 57.268 56.400 -0.230 0.000 0.804 101 E CB -0.075 29.390 29.700 -0.390 0.000 0.745 101 E HN 0.302 nan 8.360 nan 0.000 0.458 102 L N -0.179 121.032 121.223 -0.021 0.000 2.005 102 L HA -0.198 4.144 4.340 0.002 0.000 0.207 102 L C 2.665 179.583 176.870 0.081 0.000 1.072 102 L CA 1.658 56.525 54.840 0.045 0.000 0.744 102 L CB -0.704 41.411 42.059 0.092 0.000 0.895 102 L HN 0.374 nan 8.230 nan 0.000 0.433 103 H N 0.250 119.315 119.070 -0.009 0.000 2.353 103 H HA -0.232 4.326 4.556 0.002 0.000 0.298 103 H C 1.568 176.777 175.328 -0.198 0.000 1.103 103 H CA 2.095 57.991 56.048 -0.254 0.000 1.293 103 H CB 0.198 29.375 29.762 -0.975 0.000 1.372 103 H HN 0.343 nan 8.280 nan 0.000 0.501 104 D N 0.067 120.364 120.400 -0.172 0.000 2.219 104 D HA -0.042 4.599 4.640 0.002 0.000 0.205 104 D C 2.070 178.280 176.300 -0.151 0.000 0.970 104 D CA 0.971 54.871 54.000 -0.166 0.000 0.851 104 D CB -0.249 40.499 40.800 -0.087 0.000 0.943 104 D HN 0.487 nan 8.370 nan 0.000 0.488 105 A N -0.507 122.242 122.820 -0.118 0.000 2.067 105 A HA 0.025 4.346 4.320 0.002 0.000 0.217 105 A C 1.997 179.523 177.584 -0.097 0.000 1.156 105 A CA 0.742 52.728 52.037 -0.086 0.000 0.683 105 A CB -0.115 18.850 19.000 -0.058 0.000 0.808 105 A HN 0.161 nan 8.150 nan 0.000 0.455 106 M N -1.092 118.426 119.600 -0.138 0.000 2.538 106 M HA 0.060 4.541 4.480 0.002 0.000 0.259 106 M C 1.919 178.113 176.300 -0.177 0.000 1.217 106 M CA 0.782 56.007 55.300 -0.126 0.000 1.131 106 M CB 0.201 32.749 32.600 -0.085 0.000 1.382 106 M HN 0.482 nan 8.290 nan 0.000 0.520 107 K N 0.955 121.169 120.400 -0.311 0.000 2.147 107 K HA 0.013 4.334 4.320 0.002 0.000 0.205 107 K C 1.082 177.585 176.600 -0.162 0.000 1.049 107 K CA 1.400 57.491 56.287 -0.326 0.000 0.936 107 K CB -0.353 31.832 32.500 -0.526 0.000 0.722 107 K HN 0.228 nan 8.250 nan 0.000 0.446 108 G N 1.207 109.930 108.800 -0.128 0.000 2.543 108 G HA2 0.348 4.309 3.960 0.002 0.000 0.267 108 G HA3 0.348 4.309 3.960 0.002 0.000 0.267 108 G C -1.111 173.754 174.900 -0.057 0.000 1.406 108 G CA -0.834 44.219 45.100 -0.078 0.000 1.048 108 G HN 0.149 nan 8.290 nan 0.000 0.548 109 L N 1.308 122.506 121.223 -0.042 0.000 2.315 109 L HA 0.527 4.868 4.340 0.002 0.000 0.283 109 L C 0.899 177.750 176.870 -0.032 0.000 1.089 109 L CA 1.399 56.220 54.840 -0.032 0.000 0.833 109 L CB -0.084 41.961 42.059 -0.024 0.000 1.170 109 L HN 1.423 nan 8.230 nan 0.000 0.442 110 G N 3.090 111.871 108.800 -0.032 0.000 2.787 110 G HA2 -0.180 3.781 3.960 0.002 0.000 0.685 110 G HA3 -0.180 3.781 3.960 0.002 0.000 0.685 110 G C -0.379 174.499 174.900 -0.037 0.000 1.437 110 G CA -0.422 44.661 45.100 -0.030 0.000 0.872 110 G HN 0.727 nan 8.290 nan 0.000 0.566 111 T N 1.438 115.972 114.554 -0.034 0.000 2.767 111 T HA 0.507 4.858 4.350 0.002 0.000 0.284 111 T C 0.539 175.219 174.700 -0.033 0.000 0.973 111 T CA -0.484 61.593 62.100 -0.039 0.000 0.996 111 T CB 1.322 70.168 68.868 -0.036 0.000 0.927 111 T HN 0.583 nan 8.240 nan 0.000 0.456 112 K N 3.140 123.518 120.400 -0.037 0.000 2.127 112 K HA 0.126 4.447 4.320 0.002 0.000 0.261 112 K C 1.109 177.694 176.600 -0.024 0.000 1.129 112 K CA -0.131 56.139 56.287 -0.028 0.000 0.993 112 K CB 0.378 32.861 32.500 -0.030 0.000 1.410 112 K HN 0.626 nan 8.250 nan 0.000 0.380 113 E N 0.881 121.068 120.200 -0.022 0.000 2.106 113 E HA -0.141 4.210 4.350 0.002 0.000 0.192 113 E C 2.101 178.695 176.600 -0.010 0.000 0.984 113 E CA 0.902 57.289 56.400 -0.021 0.000 0.806 113 E CB 0.060 29.745 29.700 -0.025 0.000 0.750 113 E HN 0.764 nan 8.360 nan 0.000 0.458 114 G N 1.464 110.263 108.800 -0.002 0.000 2.469 114 G HA2 -0.275 3.686 3.960 0.002 0.000 0.220 114 G HA3 -0.275 3.686 3.960 0.002 0.000 0.220 114 G C 1.751 176.672 174.900 0.034 0.000 1.136 114 G CA 0.913 46.023 45.100 0.018 0.000 0.759 114 G HN 0.126 nan 8.290 nan 0.000 0.562 115 V N 1.109 121.034 119.914 0.018 0.000 2.307 115 V HA -0.156 3.966 4.120 0.002 0.000 0.245 115 V C 2.796 178.900 176.094 0.016 0.000 1.045 115 V CA 1.747 64.058 62.300 0.018 0.000 1.024 115 V CB -0.422 31.395 31.823 -0.009 0.000 0.651 115 V HN 0.413 nan 8.190 nan 0.000 0.449 116 I N -0.318 120.250 120.570 -0.004 0.000 2.179 116 I HA -0.250 3.921 4.170 0.002 0.000 0.242 116 I C 2.291 178.407 176.117 -0.002 0.000 1.088 116 I CA 1.757 63.049 61.300 -0.014 0.000 1.357 116 I CB -0.445 37.536 38.000 -0.031 0.000 1.051 116 I HN 0.197 nan 8.210 nan 0.000 0.409 117 I N 0.520 121.093 120.570 0.005 0.000 2.127 117 I HA -0.331 3.840 4.170 0.002 0.000 0.241 117 I C 2.743 178.878 176.117 0.029 0.000 1.075 117 I CA 1.716 63.020 61.300 0.006 0.000 1.334 117 I CB -0.474 37.530 38.000 0.007 0.000 1.040 117 I HN 0.331 nan 8.210 nan 0.000 0.405 118 E N 1.408 121.661 120.200 0.089 0.000 2.049 118 E HA -0.263 4.088 4.350 0.002 0.000 0.198 118 E C 2.325 179.013 176.600 0.146 0.000 1.007 118 E CA 1.821 58.330 56.400 0.182 0.000 0.809 118 E CB -0.128 29.720 29.700 0.247 0.000 0.749 118 E HN 0.468 nan 8.360 nan 0.000 0.450 119 I N 0.364 121.001 120.570 0.111 0.000 2.252 119 I HA -0.264 3.907 4.170 0.002 0.000 0.245 119 I C 2.285 178.437 176.117 0.059 0.000 1.102 119 I CA 0.546 61.907 61.300 0.101 0.000 1.385 119 I CB -0.041 37.993 38.000 0.057 0.000 1.064 119 I HN 0.176 nan 8.210 nan 0.000 0.414 120 L N 0.235 121.469 121.223 0.018 0.000 2.109 120 L HA -0.049 4.292 4.340 0.002 0.000 0.207 120 L C 2.517 179.372 176.870 -0.026 0.000 1.086 120 L CA 1.836 56.671 54.840 -0.009 0.000 0.760 120 L CB -0.956 41.088 42.059 -0.026 0.000 0.910 120 L HN 0.163 nan 8.230 nan 0.000 0.437 121 A N -1.212 121.578 122.820 -0.050 0.000 1.970 121 A HA -0.091 4.230 4.320 0.002 0.000 0.216 121 A C 2.343 179.838 177.584 -0.148 0.000 1.170 121 A CA 1.369 53.338 52.037 -0.112 0.000 0.645 121 A CB -0.534 18.364 19.000 -0.171 0.000 0.816 121 A HN 0.465 nan 8.150 nan 0.000 0.447 122 S N -1.499 114.138 115.700 -0.104 0.000 2.548 122 S HA 0.290 4.761 4.470 0.002 0.000 0.215 122 S C 0.675 175.313 174.600 0.064 0.000 0.976 122 S CA -0.324 57.822 58.200 -0.090 0.000 0.908 122 S CB 0.029 63.238 63.200 0.015 0.000 0.781 122 S HN 0.309 nan 8.310 nan 0.000 0.519 123 R N 2.780 123.316 120.500 0.060 0.000 2.540 123 R HA 0.516 4.858 4.340 0.002 0.000 0.287 123 R C 0.361 176.680 176.300 0.032 0.000 0.980 123 R CA -0.143 56.007 56.100 0.083 0.000 0.966 123 R CB 1.191 31.546 30.300 0.091 0.000 1.106 123 R HN 0.408 nan 8.270 nan 0.000 0.480 124 T N -1.141 113.435 114.554 0.038 0.000 2.813 124 T HA 0.050 4.401 4.350 0.002 0.000 0.297 124 T C 1.222 175.914 174.700 -0.014 0.000 1.036 124 T CA -0.422 61.683 62.100 0.008 0.000 1.044 124 T CB 0.729 69.606 68.868 0.016 0.000 0.993 124 T HN 0.681 nan 8.240 nan 0.000 0.535 125 K N 1.566 121.950 120.400 -0.027 0.000 2.063 125 K HA -0.239 4.082 4.320 0.002 0.000 0.208 125 K C 1.827 178.395 176.600 -0.054 0.000 1.048 125 K CA 1.993 58.257 56.287 -0.038 0.000 0.928 125 K CB -0.442 32.036 32.500 -0.037 0.000 0.713 125 K HN 0.732 nan 8.250 nan 0.000 0.442 126 N N 0.325 118.992 118.700 -0.055 0.000 2.142 126 N HA -0.148 4.594 4.740 0.002 0.000 0.186 126 N C 2.031 177.445 175.510 -0.161 0.000 1.023 126 N CA 1.244 54.244 53.050 -0.083 0.000 0.852 126 N CB -0.033 38.421 38.487 -0.055 0.000 0.998 126 N HN 0.377 nan 8.380 nan 0.000 0.424 127 Q N 0.920 120.638 119.800 -0.138 0.000 2.061 127 Q HA -0.100 4.241 4.340 0.002 0.000 0.204 127 Q C 2.221 178.096 176.000 -0.209 0.000 0.984 127 Q CA 1.100 56.772 55.803 -0.219 0.000 0.846 127 Q CB -0.122 28.625 28.738 0.015 0.000 0.902 127 Q HN 0.394 nan 8.270 nan 0.000 0.421 128 L N 0.088 121.254 121.223 -0.094 0.000 2.141 128 L HA -0.174 4.167 4.340 0.002 0.000 0.209 128 L C 2.536 179.358 176.870 -0.079 0.000 1.094 128 L CA 0.974 55.776 54.840 -0.063 0.000 0.763 128 L CB -0.327 41.707 42.059 -0.040 0.000 0.908 128 L HN 0.188 nan 8.230 nan 0.000 0.437 129 R N -0.251 120.190 120.500 -0.098 0.000 2.091 129 R HA -0.163 4.178 4.340 0.002 0.000 0.238 129 R C 2.277 178.517 176.300 -0.100 0.000 1.136 129 R CA 1.250 57.300 56.100 -0.084 0.000 0.959 129 R CB -0.125 30.129 30.300 -0.076 0.000 0.856 129 R HN 0.323 nan 8.270 nan 0.000 0.437 130 E N 0.633 120.708 120.200 -0.209 0.000 2.047 130 E HA -0.158 4.193 4.350 0.002 0.000 0.191 130 E C 2.076 178.639 176.600 -0.062 0.000 0.987 130 E CA 1.047 57.305 56.400 -0.237 0.000 0.799 130 E CB -0.236 29.020 29.700 -0.739 0.000 0.752 130 E HN 0.366 nan 8.360 nan 0.000 0.449 131 I N 0.721 121.261 120.570 -0.049 0.000 2.194 131 I HA -0.314 3.857 4.170 0.002 0.000 0.246 131 I C 2.645 178.835 176.117 0.121 0.000 1.093 131 I CA 1.171 62.535 61.300 0.106 0.000 1.355 131 I CB -0.286 37.772 38.000 0.096 0.000 1.046 131 I HN 0.097 nan 8.210 nan 0.000 0.413 132 M N 0.007 119.636 119.600 0.048 0.000 2.117 132 M HA -0.241 4.240 4.480 0.002 0.000 0.262 132 M C 2.422 178.789 176.300 0.110 0.000 1.065 132 M CA 1.777 57.110 55.300 0.056 0.000 1.114 132 M CB -0.303 32.298 32.600 0.000 0.000 1.361 132 M HN 0.106 nan 8.290 nan 0.000 0.408 133 K N 0.274 120.720 120.400 0.076 0.000 2.025 133 K HA -0.124 4.198 4.320 0.002 0.000 0.207 133 K C 1.953 178.622 176.600 0.115 0.000 1.049 133 K CA 1.429 57.764 56.287 0.079 0.000 0.933 133 K CB -0.125 32.402 32.500 0.045 0.000 0.714 133 K HN 0.269 nan 8.250 nan 0.000 0.438 134 A N 0.470 123.375 122.820 0.142 0.000 1.892 134 A HA -0.246 4.076 4.320 0.002 0.000 0.218 134 A C 2.084 179.779 177.584 0.184 0.000 1.188 134 A CA 1.740 53.873 52.037 0.160 0.000 0.631 134 A CB -1.071 18.059 19.000 0.217 0.000 0.822 134 A HN 0.573 nan 8.150 nan 0.000 0.447 135 Y N 0.214 120.597 120.300 0.139 0.000 2.128 135 Y HA -0.239 4.313 4.550 0.002 0.000 0.284 135 Y C 2.522 178.533 175.900 0.185 0.000 1.154 135 Y CA 2.400 60.636 58.100 0.228 0.000 1.149 135 Y CB -0.171 38.393 38.460 0.173 0.000 0.976 135 Y HN 0.500 nan 8.280 nan 0.000 0.505 136 E N 0.090 120.472 120.200 0.303 0.000 2.077 136 E HA -0.259 4.092 4.350 0.002 0.000 0.193 136 E C 2.000 178.627 176.600 0.044 0.000 0.989 136 E CA 1.595 58.102 56.400 0.178 0.000 0.800 136 E CB -0.128 29.658 29.700 0.144 0.000 0.746 136 E HN 0.646 nan 8.360 nan 0.000 0.452 137 E N -0.039 120.168 120.200 0.013 0.000 2.153 137 E HA -0.172 4.179 4.350 0.002 0.000 0.194 137 E C 1.561 178.065 176.600 -0.160 0.000 0.988 137 E CA 1.244 57.614 56.400 -0.049 0.000 0.811 137 E CB 0.130 29.814 29.700 -0.026 0.000 0.746 137 E HN 0.243 nan 8.360 nan 0.000 0.466 138 D N -1.048 119.170 120.400 -0.304 0.000 2.240 138 D HA -0.047 4.595 4.640 0.002 0.000 0.206 138 D C 0.572 176.328 176.300 -0.908 0.000 0.963 138 D CA 0.935 54.523 54.000 -0.688 0.000 0.863 138 D CB 0.250 40.415 40.800 -1.058 0.000 0.973 138 D HN 0.255 nan 8.370 nan 0.000 0.501 139 Y N -0.445 119.688 120.300 -0.278 0.000 2.641 139 Y HA 0.376 4.927 4.550 0.002 0.000 0.248 139 Y C 1.151 176.957 175.900 -0.156 0.000 1.170 139 Y CA -0.625 57.274 58.100 -0.334 0.000 1.201 139 Y CB 0.555 38.613 38.460 -0.670 0.000 1.232 139 Y HN -0.145 nan 8.280 nan 0.000 0.537 140 G N 1.638 110.428 108.800 -0.015 0.000 2.334 140 G HA2 -0.076 3.885 3.960 0.002 0.000 0.279 140 G HA3 -0.076 3.885 3.960 0.002 0.000 0.279 140 G C -0.008 174.939 174.900 0.079 0.000 0.918 140 G CA 1.160 46.276 45.100 0.027 0.000 1.314 140 G HN 0.476 nan 8.290 nan 0.000 0.463 141 S N -1.343 114.434 115.700 0.128 0.000 2.715 141 S HA 0.523 4.994 4.470 0.002 0.000 0.290 141 S C -0.163 174.598 174.600 0.269 0.000 1.008 141 S CA 0.487 58.793 58.200 0.177 0.000 0.850 141 S CB 0.680 63.999 63.200 0.198 0.000 1.059 141 S HN 1.922 nan 8.310 nan 0.000 0.455 142 S N 3.132 118.946 115.700 0.191 0.000 2.548 142 S HA 0.380 4.851 4.470 0.002 0.000 0.277 142 S C 1.236 175.895 174.600 0.098 0.000 1.315 142 S CA -0.388 57.900 58.200 0.146 0.000 1.050 142 S CB 0.938 64.178 63.200 0.067 0.000 0.918 142 S HN 0.981 nan 8.310 nan 0.000 0.497 143 L N 4.460 125.624 121.223 -0.099 0.000 2.056 143 L HA 0.083 4.424 4.340 0.002 0.000 0.207 143 L C 2.375 179.107 176.870 -0.230 0.000 1.078 143 L CA 2.346 56.893 54.840 -0.488 0.000 0.749 143 L CB -1.137 40.511 42.059 -0.684 0.000 0.901 143 L HN 0.998 nan 8.230 nan 0.000 0.433 144 E N -0.552 119.572 120.200 -0.125 0.000 2.085 144 E HA -0.252 4.099 4.350 0.002 0.000 0.194 144 E C 1.964 178.536 176.600 -0.046 0.000 0.994 144 E CA 1.661 58.015 56.400 -0.076 0.000 0.801 144 E CB -0.069 29.603 29.700 -0.046 0.000 0.743 144 E HN 0.675 nan 8.360 nan 0.000 0.453 145 E N 0.062 120.250 120.200 -0.020 0.000 2.107 145 E HA -0.150 4.201 4.350 0.002 0.000 0.191 145 E C 1.789 178.392 176.600 0.005 0.000 0.982 145 E CA 0.965 57.366 56.400 0.001 0.000 0.809 145 E CB 0.003 29.717 29.700 0.023 0.000 0.756 145 E HN 0.279 nan 8.360 nan 0.000 0.459 146 D N 1.033 121.441 120.400 0.014 0.000 2.097 146 D HA -0.131 4.510 4.640 0.002 0.000 0.195 146 D C 1.948 178.240 176.300 -0.014 0.000 0.989 146 D CA 0.894 54.910 54.000 0.027 0.000 0.827 146 D CB -0.164 40.691 40.800 0.091 0.000 0.966 146 D HN 0.154 nan 8.370 nan 0.000 0.456 147 I N 0.280 120.819 120.570 -0.051 0.000 2.394 147 I HA -0.258 3.913 4.170 0.002 0.000 0.251 147 I C 2.441 178.535 176.117 -0.037 0.000 1.136 147 I CA 0.857 62.124 61.300 -0.055 0.000 1.425 147 I CB -0.135 37.819 38.000 -0.078 0.000 1.079 147 I HN 0.003 nan 8.210 nan 0.000 0.425 148 Q N 0.833 120.614 119.800 -0.031 0.000 2.046 148 Q HA -0.161 4.180 4.340 0.002 0.000 0.200 148 Q C 2.320 178.308 176.000 -0.020 0.000 0.975 148 Q CA 2.017 57.806 55.803 -0.024 0.000 0.836 148 Q CB -0.140 28.587 28.738 -0.019 0.000 0.896 148 Q HN 0.529 nan 8.270 nan 0.000 0.428 149 A N -0.146 122.667 122.820 -0.012 0.000 2.015 149 A HA -0.152 4.169 4.320 0.002 0.000 0.219 149 A C 1.444 179.020 177.584 -0.014 0.000 1.163 149 A CA 1.789 53.821 52.037 -0.009 0.000 0.646 149 A CB -0.207 18.794 19.000 0.002 0.000 0.806 149 A HN 0.412 nan 8.150 nan 0.000 0.448 150 D N -1.668 118.722 120.400 -0.018 0.000 2.392 150 D HA 0.107 4.749 4.640 0.002 0.000 0.206 150 D C 0.002 176.285 176.300 -0.027 0.000 1.046 150 D CA 0.646 54.633 54.000 -0.022 0.000 0.865 150 D CB 0.376 41.161 40.800 -0.025 0.000 0.969 150 D HN 0.311 nan 8.370 nan 0.000 0.509 151 T N -0.783 113.753 114.554 -0.029 0.000 2.888 151 T HA 0.689 5.040 4.350 0.002 0.000 0.284 151 T C -0.277 174.402 174.700 -0.035 0.000 1.017 151 T CA -0.712 61.369 62.100 -0.031 0.000 1.022 151 T CB 2.106 70.955 68.868 -0.032 0.000 1.013 151 T HN -0.259 nan 8.240 nan 0.000 0.465 152 S N -0.222 115.455 115.700 -0.038 0.000 2.811 152 S HA 0.919 5.390 4.470 0.002 0.000 0.311 152 S C 0.472 175.036 174.600 -0.061 0.000 1.152 152 S CA 0.151 58.320 58.200 -0.052 0.000 0.864 152 S CB 1.435 64.607 63.200 -0.047 0.000 1.226 152 S HN 1.416 nan 8.310 nan 0.000 0.541 153 G N 0.449 109.190 108.800 -0.099 0.000 2.645 153 G HA2 -0.259 3.702 3.960 0.002 0.000 0.239 153 G HA3 -0.259 3.702 3.960 0.002 0.000 0.239 153 G C -0.087 174.720 174.900 -0.154 0.000 1.331 153 G CA 0.535 45.557 45.100 -0.130 0.000 0.890 153 G HN 0.649 nan 8.290 nan 0.000 0.572 154 Y N -0.259 120.026 120.300 -0.025 0.000 2.457 154 Y HA 0.196 4.747 4.550 0.002 0.000 0.292 154 Y C 2.815 178.693 175.900 -0.036 0.000 1.125 154 Y CA 1.287 59.371 58.100 -0.026 0.000 1.254 154 Y CB -0.242 38.202 38.460 -0.026 0.000 1.012 154 Y HN 0.491 nan 8.280 nan 0.000 0.555 155 L N 0.464 121.736 121.223 0.082 0.000 2.012 155 L HA -0.223 4.119 4.340 0.002 0.000 0.210 155 L C 2.499 179.377 176.870 0.013 0.000 1.073 155 L CA 1.963 56.816 54.840 0.022 0.000 0.748 155 L CB -0.727 41.322 42.059 -0.017 0.000 0.891 155 L HN 0.185 nan 8.230 nan 0.000 0.431 156 E N 0.004 120.202 120.200 -0.003 0.000 2.086 156 E HA -0.295 4.056 4.350 0.002 0.000 0.200 156 E C 2.299 178.901 176.600 0.003 0.000 1.012 156 E CA 1.832 58.224 56.400 -0.014 0.000 0.812 156 E CB -0.134 29.545 29.700 -0.034 0.000 0.743 156 E HN 0.535 nan 8.360 nan 0.000 0.453 157 R N 0.074 120.595 120.500 0.034 0.000 2.075 157 R HA -0.024 4.317 4.340 0.002 0.000 0.232 157 R C 2.669 179.001 176.300 0.053 0.000 1.126 157 R CA 1.085 57.220 56.100 0.058 0.000 0.963 157 R CB -0.480 29.898 30.300 0.131 0.000 0.858 157 R HN 0.327 nan 8.270 nan 0.000 0.435 158 I N 1.204 121.809 120.570 0.058 0.000 2.394 158 I HA -0.237 3.934 4.170 0.002 0.000 0.251 158 I C 1.853 177.974 176.117 0.006 0.000 1.136 158 I CA 1.116 62.435 61.300 0.031 0.000 1.425 158 I CB 0.122 38.136 38.000 0.025 0.000 1.079 158 I HN 0.152 nan 8.210 nan 0.000 0.425 159 L N -0.519 120.703 121.223 -0.003 0.000 2.072 159 L HA -0.145 4.197 4.340 0.002 0.000 0.205 159 L C 2.475 179.330 176.870 -0.025 0.000 1.079 159 L CA 0.664 55.492 54.840 -0.020 0.000 0.752 159 L CB -0.567 41.475 42.059 -0.028 0.000 0.906 159 L HN 0.057 nan 8.230 nan 0.000 0.436 160 V N -0.674 119.230 119.914 -0.018 0.000 2.343 160 V HA -0.342 3.779 4.120 0.002 0.000 0.247 160 V C 2.682 178.766 176.094 -0.015 0.000 1.051 160 V CA 1.820 64.108 62.300 -0.020 0.000 1.036 160 V CB -0.352 31.463 31.823 -0.013 0.000 0.654 160 V HN 0.663 nan 8.190 nan 0.000 0.451 161 c N 0.058 118.655 118.600 -0.005 0.000 2.413 161 c HA -0.185 4.386 4.570 0.002 0.000 0.276 161 c C 2.608 176.689 174.090 -0.015 0.000 1.236 161 c CA 1.362 57.688 56.329 -0.005 0.000 1.735 161 c CB -1.166 41.347 42.510 0.006 0.000 2.031 161 c HN 0.576 nan 8.230 nan 0.000 0.474 162 L N 0.162 121.374 121.223 -0.018 0.000 2.131 162 L HA -0.125 4.216 4.340 0.002 0.000 0.210 162 L C 2.554 179.406 176.870 -0.031 0.000 1.092 162 L CA 1.249 56.073 54.840 -0.026 0.000 0.759 162 L CB -0.497 41.545 42.059 -0.029 0.000 0.903 162 L HN 0.431 nan 8.230 nan 0.000 0.435 163 L N -1.266 119.937 121.223 -0.033 0.000 2.084 163 L HA -0.139 4.202 4.340 0.002 0.000 0.202 163 L C 2.605 179.455 176.870 -0.033 0.000 1.074 163 L CA 1.011 55.827 54.840 -0.039 0.000 0.757 163 L CB -0.334 41.694 42.059 -0.050 0.000 0.918 163 L HN 0.180 nan 8.230 nan 0.000 0.444 164 Q N -0.207 119.576 119.800 -0.027 0.000 2.124 164 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 164 Q C 2.185 178.172 176.000 -0.023 0.000 0.977 164 Q CA 1.413 57.203 55.803 -0.022 0.000 0.850 164 Q CB -0.317 28.411 28.738 -0.016 0.000 0.901 164 Q HN 0.573 nan 8.270 nan 0.000 0.429 165 G N 0.120 108.906 108.800 -0.024 0.000 2.470 165 G HA2 -0.273 3.689 3.960 0.002 0.000 0.220 165 G HA3 -0.273 3.689 3.960 0.002 0.000 0.220 165 G C 1.455 176.337 174.900 -0.030 0.000 1.121 165 G CA 1.028 46.112 45.100 -0.026 0.000 0.766 165 G HN 0.462 nan 8.290 nan 0.000 0.553 166 S N -0.061 115.620 115.700 -0.031 0.000 2.423 166 S HA 0.018 4.489 4.470 0.002 0.000 0.231 166 S C 2.217 176.797 174.600 -0.033 0.000 1.014 166 S CA 0.751 58.931 58.200 -0.034 0.000 0.965 166 S CB -0.201 62.977 63.200 -0.037 0.000 0.785 166 S HN 0.236 nan 8.310 nan 0.000 0.495 167 R N 1.619 122.101 120.500 -0.029 0.000 2.153 167 R HA 0.167 4.508 4.340 0.002 0.000 0.218 167 R C 0.130 176.415 176.300 -0.024 0.000 1.072 167 R CA 0.642 56.727 56.100 -0.025 0.000 0.990 167 R CB -0.750 29.538 30.300 -0.021 0.000 0.889 167 R HN 0.568 nan 8.270 nan 0.000 0.452 168 D N 0.845 121.229 120.400 -0.026 0.000 2.225 168 D HA 0.039 4.680 4.640 0.002 0.000 0.248 168 D C -1.154 175.127 176.300 -0.032 0.000 1.096 168 D CA -0.278 53.706 54.000 -0.027 0.000 0.863 168 D CB 1.337 42.120 40.800 -0.028 0.000 1.156 168 D HN -0.052 nan 8.370 nan 0.000 0.450 169 D N 1.731 122.113 120.400 -0.031 0.000 2.175 169 D HA 0.421 5.062 4.640 0.002 0.000 0.248 169 D C -1.128 175.147 176.300 -0.041 0.000 1.047 169 D CA -0.415 53.564 54.000 -0.036 0.000 0.883 169 D CB 1.445 42.227 40.800 -0.031 0.000 1.180 169 D HN -0.030 nan 8.370 nan 0.000 0.438 170 V N 2.362 122.245 119.914 -0.052 0.000 2.760 170 V HA 0.318 4.440 4.120 0.002 0.000 0.309 170 V C -0.068 175.980 176.094 -0.076 0.000 1.077 170 V CA -1.003 61.261 62.300 -0.060 0.000 0.910 170 V CB 1.824 33.605 31.823 -0.070 0.000 1.008 170 V HN 0.695 nan 8.190 nan 0.000 0.424 171 S N 2.644 118.303 115.700 -0.068 0.000 2.568 171 S HA 0.073 4.544 4.470 0.002 0.000 0.282 171 S C 1.180 175.693 174.600 -0.145 0.000 1.338 171 S CA 0.329 58.466 58.200 -0.105 0.000 1.045 171 S CB 0.895 64.100 63.200 0.007 0.000 0.873 171 S HN 1.171 nan 8.310 nan 0.000 0.516 172 S N 3.660 119.184 115.700 -0.293 0.000 2.597 172 S HA 0.293 4.764 4.470 0.002 0.000 0.224 172 S C -0.017 174.468 174.600 -0.191 0.000 0.955 172 S CA -0.598 57.462 58.200 -0.234 0.000 0.933 172 S CB -0.527 62.525 63.200 -0.246 0.000 0.788 172 S HN 0.597 nan 8.310 nan 0.000 0.488 173 F N 2.871 122.824 119.950 0.005 0.000 2.456 173 F HA 0.357 4.885 4.527 0.001 0.000 0.358 173 F C 0.594 176.418 175.800 0.039 0.000 1.095 173 F CA -1.151 56.857 58.000 0.013 0.000 1.216 173 F CB 1.009 40.012 39.000 0.006 0.000 1.125 173 F HN 0.013 nan 8.300 nan 0.000 0.549 174 V N 0.534 120.601 119.914 0.256 0.000 2.488 174 V HA 0.209 4.330 4.120 0.002 0.000 0.277 174 V C -0.260 175.928 176.094 0.158 0.000 1.046 174 V CA -0.696 61.716 62.300 0.187 0.000 0.986 174 V CB 1.278 33.147 31.823 0.076 0.000 0.989 174 V HN 0.657 nan 8.190 nan 0.000 0.475 175 D N 7.030 127.558 120.400 0.212 0.000 2.467 175 D HA 0.340 4.981 4.640 0.002 0.000 0.220 175 D C -1.385 174.967 176.300 0.086 0.000 1.103 175 D CA -1.974 52.107 54.000 0.135 0.000 0.886 175 D CB 2.153 43.036 40.800 0.138 0.000 1.025 175 D HN 0.397 nan 8.370 nan 0.000 0.514 176 P HA -0.160 nan 4.420 nan 0.000 0.218 176 P C 1.099 178.397 177.300 -0.003 0.000 1.148 176 P CA 0.824 63.916 63.100 -0.013 0.000 0.822 176 P CB 0.374 32.066 31.700 -0.013 0.000 0.784 177 A N -0.370 122.460 122.820 0.017 0.000 1.898 177 A HA -0.122 4.199 4.320 0.002 0.000 0.216 177 A C 2.274 179.879 177.584 0.034 0.000 1.181 177 A CA 1.208 53.256 52.037 0.017 0.000 0.620 177 A CB -1.560 17.449 19.000 0.015 0.000 0.819 177 A HN 0.148 nan 8.150 nan 0.000 0.442 178 L N -0.329 120.936 121.223 0.070 0.000 2.056 178 L HA -0.051 4.290 4.340 0.002 0.000 0.207 178 L C 2.778 179.728 176.870 0.134 0.000 1.078 178 L CA 1.906 56.813 54.840 0.112 0.000 0.749 178 L CB -0.570 41.580 42.059 0.152 0.000 0.901 178 L HN 0.359 nan 8.230 nan 0.000 0.433 179 A N -0.762 122.105 122.820 0.079 0.000 1.883 179 A HA -0.241 4.080 4.320 0.002 0.000 0.217 179 A C 2.249 179.798 177.584 -0.059 0.000 1.186 179 A CA 2.039 53.990 52.037 -0.143 0.000 0.624 179 A CB -1.055 17.736 19.000 -0.347 0.000 0.822 179 A HN 0.432 nan 8.150 nan 0.000 0.444 180 L N -0.660 120.545 121.223 -0.030 0.000 2.042 180 L HA -0.211 4.131 4.340 0.002 0.000 0.210 180 L C 2.549 179.427 176.870 0.012 0.000 1.076 180 L CA 2.635 57.468 54.840 -0.012 0.000 0.749 180 L CB -0.540 41.512 42.059 -0.011 0.000 0.893 180 L HN 0.495 nan 8.230 nan 0.000 0.432 181 Q N -0.423 119.390 119.800 0.022 0.000 2.084 181 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 181 Q C 1.853 177.872 176.000 0.032 0.000 0.978 181 Q CA 2.009 57.829 55.803 0.028 0.000 0.844 181 Q CB -0.343 28.411 28.738 0.027 0.000 0.898 181 Q HN 0.533 nan 8.270 nan 0.000 0.426 182 D N -0.308 120.114 120.400 0.037 0.000 2.104 182 D HA -0.153 4.488 4.640 0.002 0.000 0.194 182 D C 1.615 177.933 176.300 0.030 0.000 0.994 182 D CA 1.716 55.733 54.000 0.027 0.000 0.830 182 D CB -0.422 40.410 40.800 0.054 0.000 0.959 182 D HN 0.398 nan 8.370 nan 0.000 0.452 183 A N 0.488 123.345 122.820 0.062 0.000 1.902 183 A HA -0.229 4.093 4.320 0.002 0.000 0.217 183 A C 2.165 179.866 177.584 0.196 0.000 1.181 183 A CA 1.867 53.999 52.037 0.158 0.000 0.623 183 A CB -0.687 18.394 19.000 0.135 0.000 0.818 183 A HN 0.169 nan 8.150 nan 0.000 0.443 184 Q N -0.026 119.844 119.800 0.117 0.000 2.135 184 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 184 Q C 1.299 177.379 176.000 0.132 0.000 0.981 184 Q CA 2.082 57.967 55.803 0.136 0.000 0.856 184 Q CB -0.222 28.563 28.738 0.079 0.000 0.902 184 Q HN 0.626 nan 8.270 nan 0.000 0.425 185 D N -0.572 119.868 120.400 0.067 0.000 2.117 185 D HA -0.110 4.531 4.640 0.002 0.000 0.198 185 D C 1.776 178.064 176.300 -0.020 0.000 0.982 185 D CA 1.020 55.027 54.000 0.012 0.000 0.828 185 D CB -0.114 40.669 40.800 -0.028 0.000 0.967 185 D HN 0.294 nan 8.370 nan 0.000 0.464 186 L N -0.354 120.839 121.223 -0.051 0.000 2.056 186 L HA -0.175 4.166 4.340 0.002 0.000 0.207 186 L C 2.413 179.396 176.870 0.189 0.000 1.078 186 L CA 0.886 55.621 54.840 -0.176 0.000 0.749 186 L CB -0.546 41.277 42.059 -0.392 0.000 0.901 186 L HN 0.055 nan 8.230 nan 0.000 0.433 187 Y N 1.212 121.674 120.300 0.270 0.000 2.165 187 Y HA -0.285 4.266 4.550 0.002 0.000 0.286 187 Y C 2.474 178.455 175.900 0.136 0.000 1.155 187 Y CA 1.036 59.300 58.100 0.274 0.000 1.164 187 Y CB -0.430 38.071 38.460 0.068 0.000 0.978 187 Y HN 0.108 nan 8.280 nan 0.000 0.513 188 A N 0.461 123.257 122.820 -0.040 0.000 2.019 188 A HA -0.101 4.221 4.320 0.002 0.000 0.219 188 A C 2.462 179.988 177.584 -0.096 0.000 1.164 188 A CA 1.690 53.644 52.037 -0.138 0.000 0.644 188 A CB -1.433 17.548 19.000 -0.033 0.000 0.805 188 A HN 0.606 nan 8.150 nan 0.000 0.449 189 A N -0.336 122.484 122.820 -0.000 0.000 1.986 189 A HA 0.041 4.362 4.320 0.002 0.000 0.220 189 A C 2.367 179.975 177.584 0.041 0.000 1.171 189 A CA 1.918 53.995 52.037 0.068 0.000 0.640 189 A CB -1.363 17.770 19.000 0.222 0.000 0.811 189 A HN 0.794 nan 8.150 nan 0.000 0.451 190 G N -0.729 108.071 108.800 0.001 0.000 2.462 190 G HA2 -0.210 3.751 3.960 0.002 0.000 0.220 190 G HA3 -0.210 3.751 3.960 0.002 0.000 0.220 190 G C 1.434 176.303 174.900 -0.051 0.000 1.121 190 G CA 0.992 46.084 45.100 -0.013 0.000 0.758 190 G HN 0.685 nan 8.290 nan 0.000 0.559 191 E N -0.034 120.109 120.200 -0.095 0.000 2.086 191 E HA 0.038 4.389 4.350 0.002 0.000 0.190 191 E C 0.925 177.503 176.600 -0.035 0.000 0.975 191 E CA 0.127 56.484 56.400 -0.072 0.000 0.813 191 E CB 0.097 29.740 29.700 -0.095 0.000 0.768 191 E HN 0.271 nan 8.360 nan 0.000 0.457 192 K N 1.370 121.755 120.400 -0.025 0.000 2.336 192 K HA 0.024 4.346 4.320 0.002 0.000 0.262 192 K C 0.485 177.085 176.600 -0.000 0.000 0.992 192 K CA -0.150 56.133 56.287 -0.006 0.000 0.927 192 K CB 0.545 33.049 32.500 0.006 0.000 0.956 192 K HN -0.014 nan 8.250 nan 0.000 0.495 193 I N 2.326 122.897 120.570 0.002 0.000 2.892 193 I HA -0.090 4.082 4.170 0.002 0.000 0.287 193 I C 2.032 178.150 176.117 0.003 0.000 1.205 193 I CA 0.603 61.904 61.300 0.002 0.000 1.409 193 I CB 0.009 38.011 38.000 0.004 0.000 1.367 193 I HN 0.738 nan 8.210 nan 0.000 0.597 194 R N 3.490 123.988 120.500 -0.004 0.000 2.133 194 R HA -0.194 4.147 4.340 0.002 0.000 0.247 194 R C 2.036 178.330 176.300 -0.009 0.000 1.151 194 R CA 2.017 58.110 56.100 -0.012 0.000 0.971 194 R CB -0.508 29.782 30.300 -0.017 0.000 0.866 194 R HN 0.935 nan 8.270 nan 0.000 0.447 195 G N 0.147 108.951 108.800 0.007 0.000 2.469 195 G HA2 -0.286 3.675 3.960 0.002 0.000 0.219 195 G HA3 -0.286 3.675 3.960 0.002 0.000 0.219 195 G C 0.813 175.731 174.900 0.029 0.000 1.150 195 G CA 1.314 46.432 45.100 0.030 0.000 0.763 195 G HN 0.571 nan 8.290 nan 0.000 0.561 196 T N -3.022 111.543 114.554 0.019 0.000 2.810 196 T HA 0.399 4.750 4.350 0.002 0.000 0.277 196 T C 0.379 175.083 174.700 0.007 0.000 0.973 196 T CA 0.426 62.538 62.100 0.020 0.000 0.949 196 T CB 1.098 69.983 68.868 0.029 0.000 1.075 196 T HN 0.219 nan 8.240 nan 0.000 0.537 197 D N -0.198 120.216 120.400 0.024 0.000 3.012 197 D HA -0.139 4.503 4.640 0.002 0.000 0.222 197 D C 1.063 177.419 176.300 0.093 0.000 1.167 197 D CA 0.978 55.024 54.000 0.077 0.000 0.854 197 D CB -0.462 40.431 40.800 0.155 0.000 1.107 197 D HN 0.669 nan 8.370 nan 0.000 0.421 198 E N -0.488 119.626 120.200 -0.143 0.000 2.072 198 E HA -0.101 4.251 4.350 0.002 0.000 0.190 198 E C 2.014 178.454 176.600 -0.268 0.000 0.982 198 E CA 0.540 56.719 56.400 -0.367 0.000 0.803 198 E CB -0.121 28.985 29.700 -0.990 0.000 0.755 198 E HN 0.436 nan 8.360 nan 0.000 0.453 199 M N 0.936 120.393 119.600 -0.238 0.000 2.213 199 M HA -0.123 4.358 4.480 0.002 0.000 0.263 199 M C 2.086 178.391 176.300 0.010 0.000 1.062 199 M CA 1.169 56.431 55.300 -0.063 0.000 1.105 199 M CB -0.496 32.122 32.600 0.030 0.000 1.385 199 M HN -0.089 nan 8.290 nan 0.000 0.417 200 K N -0.208 120.209 120.400 0.028 0.000 2.097 200 K HA -0.062 4.259 4.320 0.002 0.000 0.205 200 K C 1.606 178.178 176.600 -0.046 0.000 1.050 200 K CA 1.342 57.620 56.287 -0.014 0.000 0.938 200 K CB -0.354 32.116 32.500 -0.050 0.000 0.718 200 K HN 0.156 nan 8.250 nan 0.000 0.442 201 F N 0.346 120.252 119.950 -0.074 0.000 2.146 201 F HA -0.165 4.363 4.527 0.002 0.000 0.298 201 F C 1.843 177.611 175.800 -0.054 0.000 1.096 201 F CA 0.630 58.590 58.000 -0.066 0.000 1.275 201 F CB -0.156 38.786 39.000 -0.097 0.000 1.008 201 F HN -0.027 nan 8.300 nan 0.000 0.480 202 I N -0.172 120.473 120.570 0.125 0.000 2.127 202 I HA -0.262 3.909 4.170 0.002 0.000 0.241 202 I C 2.354 178.494 176.117 0.038 0.000 1.075 202 I CA 1.666 63.002 61.300 0.061 0.000 1.334 202 I CB -1.966 36.059 38.000 0.043 0.000 1.040 202 I HN 0.136 nan 8.210 nan 0.000 0.405 203 T N 1.616 116.183 114.554 0.023 0.000 2.674 203 T HA -0.088 4.263 4.350 0.002 0.000 0.265 203 T C 2.148 176.842 174.700 -0.010 0.000 1.039 203 T CA 1.344 63.446 62.100 0.003 0.000 1.150 203 T CB -0.322 68.544 68.868 -0.003 0.000 0.864 203 T HN 0.187 nan 8.240 nan 0.000 0.427 204 I N 0.508 121.065 120.570 -0.022 0.000 2.127 204 I HA -0.154 4.017 4.170 0.002 0.000 0.241 204 I C 2.164 178.282 176.117 0.002 0.000 1.075 204 I CA 0.992 62.277 61.300 -0.026 0.000 1.334 204 I CB -0.287 37.672 38.000 -0.068 0.000 1.040 204 I HN 0.146 nan 8.210 nan 0.000 0.405 205 L N 0.613 121.855 121.223 0.032 0.000 2.201 205 L HA -0.188 4.154 4.340 0.002 0.000 0.212 205 L C 2.391 179.280 176.870 0.031 0.000 1.105 205 L CA 1.604 56.483 54.840 0.065 0.000 0.775 205 L CB -0.910 41.214 42.059 0.108 0.000 0.913 205 L HN 0.561 nan 8.230 nan 0.000 0.440 206 c N -4.774 113.833 118.600 0.012 0.000 3.019 206 c HA 0.256 4.827 4.570 0.002 0.000 0.295 206 c C 2.338 176.415 174.090 -0.021 0.000 1.256 206 c CA 0.297 56.623 56.329 -0.005 0.000 1.706 206 c CB -0.893 41.615 42.510 -0.003 0.000 2.153 206 c HN 0.548 nan 8.230 nan 0.000 0.618 207 T N -2.727 111.810 114.554 -0.029 0.000 3.015 207 T HA 0.243 4.594 4.350 0.002 0.000 0.250 207 T C 0.780 175.435 174.700 -0.075 0.000 1.057 207 T CA 0.063 62.135 62.100 -0.047 0.000 1.066 207 T CB -0.159 68.683 68.868 -0.045 0.000 0.959 207 T HN 0.291 nan 8.240 nan 0.000 0.488 208 R N 3.518 123.972 120.500 -0.077 0.000 2.438 208 R HA 0.420 4.761 4.340 0.002 0.000 0.287 208 R C 0.779 177.034 176.300 -0.075 0.000 1.077 208 R CA -0.091 55.936 56.100 -0.121 0.000 1.034 208 R CB 0.936 31.200 30.300 -0.062 0.000 0.993 208 R HN 0.628 nan 8.270 nan 0.000 0.459 209 S N 1.042 116.690 115.700 -0.087 0.000 2.576 209 S HA 0.080 4.551 4.470 0.002 0.000 0.272 209 S C 1.415 175.998 174.600 -0.030 0.000 1.352 209 S CA 0.008 58.177 58.200 -0.052 0.000 1.021 209 S CB 1.041 64.207 63.200 -0.057 0.000 0.887 209 S HN 0.613 nan 8.310 nan 0.000 0.542 210 A N 2.003 124.795 122.820 -0.048 0.000 1.902 210 A HA -0.027 4.295 4.320 0.002 0.000 0.217 210 A C 2.436 179.972 177.584 -0.079 0.000 1.181 210 A CA 1.939 53.937 52.037 -0.064 0.000 0.623 210 A CB -1.932 17.036 19.000 -0.053 0.000 0.818 210 A HN 1.194 nan 8.150 nan 0.000 0.443 211 T N -3.293 111.231 114.554 -0.049 0.000 2.915 211 T HA -0.169 4.182 4.350 0.002 0.000 0.269 211 T C 1.838 176.506 174.700 -0.053 0.000 1.071 211 T CA 1.436 63.508 62.100 -0.046 0.000 1.132 211 T CB -0.578 68.274 68.868 -0.026 0.000 0.878 211 T HN 0.630 nan 8.240 nan 0.000 0.479 212 H N 1.447 120.442 119.070 -0.125 0.000 2.333 212 H HA 0.137 4.694 4.556 0.002 0.000 0.302 212 H C 2.160 177.339 175.328 -0.248 0.000 1.075 212 H CA 1.271 57.236 56.048 -0.138 0.000 1.348 212 H CB -0.257 29.442 29.762 -0.105 0.000 1.393 212 H HN 0.340 nan 8.280 nan 0.000 0.509 213 L N 0.504 121.577 121.223 -0.250 0.000 2.079 213 L HA -0.207 4.134 4.340 0.002 0.000 0.210 213 L C 2.918 179.121 176.870 -1.112 0.000 1.081 213 L CA 0.669 55.105 54.840 -0.673 0.000 0.752 213 L CB -0.411 41.277 42.059 -0.618 0.000 0.896 213 L HN 0.241 nan 8.230 nan 0.000 0.433 214 L N -0.605 120.254 121.223 -0.606 0.000 2.012 214 L HA -0.248 4.093 4.340 0.002 0.000 0.210 214 L C 2.852 179.578 176.870 -0.241 0.000 1.073 214 L CA 1.085 55.722 54.840 -0.337 0.000 0.748 214 L CB -0.405 41.583 42.059 -0.119 0.000 0.891 214 L HN 0.218 nan 8.230 nan 0.000 0.431 215 R N 0.082 120.426 120.500 -0.260 0.000 2.083 215 R HA -0.147 4.194 4.340 0.002 0.000 0.237 215 R C 2.023 178.189 176.300 -0.223 0.000 1.137 215 R CA 1.760 57.730 56.100 -0.217 0.000 0.951 215 R CB -0.911 29.234 30.300 -0.258 0.000 0.851 215 R HN 0.141 nan 8.270 nan 0.000 0.434 216 V N 0.569 120.264 119.914 -0.365 0.000 2.594 216 V HA -0.203 3.919 4.120 0.002 0.000 0.253 216 V C 1.854 177.969 176.094 0.036 0.000 1.069 216 V CA 1.571 63.737 62.300 -0.222 0.000 1.082 216 V CB -0.673 30.990 31.823 -0.266 0.000 0.680 216 V HN 0.176 nan 8.190 nan 0.000 0.469 217 F N 0.433 120.374 119.950 -0.016 0.000 2.293 217 F HA 0.019 4.547 4.527 0.002 0.000 0.297 217 F C 2.379 178.212 175.800 0.055 0.000 1.089 217 F CA 0.521 58.539 58.000 0.030 0.000 1.377 217 F CB -0.903 38.099 39.000 0.005 0.000 1.051 217 F HN 0.236 nan 8.300 nan 0.000 0.511 218 E N 0.141 120.446 120.200 0.175 0.000 2.072 218 E HA -0.163 4.188 4.350 0.002 0.000 0.191 218 E C 2.087 178.723 176.600 0.059 0.000 0.985 218 E CA 1.181 57.636 56.400 0.091 0.000 0.801 218 E CB -0.043 29.676 29.700 0.031 0.000 0.750 218 E HN 0.301 nan 8.360 nan 0.000 0.452 219 E N 0.187 120.413 120.200 0.044 0.000 2.072 219 E HA -0.183 4.168 4.350 0.002 0.000 0.191 219 E C 1.889 178.502 176.600 0.022 0.000 0.985 219 E CA 0.773 57.179 56.400 0.009 0.000 0.801 219 E CB -0.426 29.267 29.700 -0.012 0.000 0.750 219 E HN 0.367 nan 8.360 nan 0.000 0.452 220 Y N 2.010 122.312 120.300 0.004 0.000 2.145 220 Y HA -0.215 4.337 4.550 0.002 0.000 0.286 220 Y C 2.400 178.278 175.900 -0.038 0.000 1.145 220 Y CA 2.194 60.295 58.100 0.002 0.000 1.148 220 Y CB 0.006 38.513 38.460 0.079 0.000 0.981 220 Y HN 0.050 nan 8.280 nan 0.000 0.507 221 E N 0.110 120.348 120.200 0.063 0.000 2.072 221 E HA -0.220 4.131 4.350 0.002 0.000 0.191 221 E C 2.163 178.680 176.600 -0.139 0.000 0.985 221 E CA 1.066 57.444 56.400 -0.036 0.000 0.801 221 E CB -0.124 29.616 29.700 0.067 0.000 0.750 221 E HN 0.414 nan 8.360 nan 0.000 0.452 222 K N 0.304 120.646 120.400 -0.097 0.000 2.218 222 K HA -0.167 4.154 4.320 0.002 0.000 0.205 222 K C 2.083 178.572 176.600 -0.185 0.000 1.046 222 K CA 1.605 57.826 56.287 -0.110 0.000 0.933 222 K CB -0.174 32.282 32.500 -0.073 0.000 0.728 222 K HN 0.441 nan 8.250 nan 0.000 0.454 223 I N -5.434 114.954 120.570 -0.304 0.000 4.139 223 I HA 0.247 4.418 4.170 0.002 0.000 0.335 223 I C 1.320 177.023 176.117 -0.690 0.000 1.327 223 I CA 0.194 61.236 61.300 -0.429 0.000 1.112 223 I CB 0.794 38.548 38.000 -0.409 0.000 1.058 223 I HN -0.164 nan 8.210 nan 0.000 0.396 224 A N 0.940 123.351 122.820 -0.681 0.000 2.358 224 A HA 0.252 4.573 4.320 0.002 0.000 0.223 224 A C 0.926 178.345 177.584 -0.276 0.000 1.218 224 A CA 0.134 51.763 52.037 -0.681 0.000 0.942 224 A CB -0.034 18.379 19.000 -0.978 0.000 1.005 224 A HN 0.457 nan 8.150 nan 0.000 0.514 225 N N -0.474 118.103 118.700 -0.205 0.000 2.863 225 N HA -0.160 4.581 4.740 0.002 0.000 0.245 225 N C -0.239 175.251 175.510 -0.034 0.000 1.001 225 N CA 1.876 54.872 53.050 -0.090 0.000 0.901 225 N CB -1.458 36.994 38.487 -0.059 0.000 1.124 225 N HN 0.878 nan 8.380 nan 0.000 0.582 226 K N -1.048 119.340 120.400 -0.020 0.000 2.512 226 K HA 0.609 4.931 4.320 0.002 0.000 0.263 226 K C -0.081 176.602 176.600 0.138 0.000 0.966 226 K CA -0.717 55.609 56.287 0.065 0.000 0.851 226 K CB 1.952 34.518 32.500 0.110 0.000 1.395 226 K HN -0.013 nan 8.250 nan 0.000 0.440 227 S N 0.401 116.179 115.700 0.130 0.000 2.632 227 S HA 0.166 4.638 4.470 0.002 0.000 0.267 227 S C 1.100 175.795 174.600 0.159 0.000 1.276 227 S CA -0.731 57.551 58.200 0.137 0.000 0.998 227 S CB 0.701 63.924 63.200 0.038 0.000 0.953 227 S HN 0.704 nan 8.310 nan 0.000 0.547 228 I N 0.998 121.577 120.570 0.014 0.000 2.700 228 I HA -0.065 4.106 4.170 0.002 0.000 0.261 228 I C 1.954 177.957 176.117 -0.190 0.000 1.219 228 I CA 1.430 62.587 61.300 -0.237 0.000 1.463 228 I CB -0.466 37.241 38.000 -0.488 0.000 1.092 228 I HN 0.806 nan 8.210 nan 0.000 0.452 229 E N 0.578 120.693 120.200 -0.142 0.000 2.028 229 E HA -0.198 4.153 4.350 0.002 0.000 0.191 229 E C 1.859 178.427 176.600 -0.053 0.000 0.988 229 E CA 1.653 57.989 56.400 -0.107 0.000 0.799 229 E CB -0.300 29.348 29.700 -0.087 0.000 0.755 229 E HN 0.484 nan 8.360 nan 0.000 0.447 230 D N -0.100 120.296 120.400 -0.005 0.000 2.182 230 D HA -0.145 4.496 4.640 0.002 0.000 0.201 230 D C 1.906 178.225 176.300 0.032 0.000 0.986 230 D CA 1.215 55.227 54.000 0.021 0.000 0.847 230 D CB -0.354 40.477 40.800 0.053 0.000 0.942 230 D HN 0.088 nan 8.370 nan 0.000 0.467 231 S N -0.259 115.478 115.700 0.061 0.000 2.453 231 S HA -0.021 4.450 4.470 0.002 0.000 0.231 231 S C 1.983 176.569 174.600 -0.024 0.000 1.005 231 S CA 0.159 58.414 58.200 0.092 0.000 0.949 231 S CB -0.027 63.264 63.200 0.152 0.000 0.774 231 S HN 0.154 nan 8.310 nan 0.000 0.510 232 I N 0.647 121.163 120.570 -0.090 0.000 2.494 232 I HA -0.007 4.164 4.170 0.002 0.000 0.250 232 I C 2.430 178.449 176.117 -0.164 0.000 1.112 232 I CA 0.703 61.881 61.300 -0.204 0.000 1.438 232 I CB -0.129 37.771 38.000 -0.166 0.000 1.111 232 I HN 0.183 nan 8.210 nan 0.000 0.431 233 K N 0.690 121.034 120.400 -0.094 0.000 2.113 233 K HA -0.212 4.110 4.320 0.002 0.000 0.208 233 K C 2.265 178.835 176.600 -0.050 0.000 1.047 233 K CA 2.057 58.307 56.287 -0.062 0.000 0.928 233 K CB -0.228 32.251 32.500 -0.035 0.000 0.716 233 K HN 0.414 nan 8.250 nan 0.000 0.446 234 S N 0.461 116.134 115.700 -0.045 0.000 2.371 234 S HA -0.097 4.374 4.470 0.002 0.000 0.221 234 S C 2.053 176.620 174.600 -0.055 0.000 1.036 234 S CA 0.844 59.027 58.200 -0.029 0.000 0.965 234 S CB -0.051 63.151 63.200 0.002 0.000 0.845 234 S HN 0.203 nan 8.310 nan 0.000 0.475 235 E N 1.949 122.083 120.200 -0.110 0.000 2.347 235 E HA 0.065 4.416 4.350 0.002 0.000 0.196 235 E C 0.505 176.996 176.600 -0.181 0.000 1.008 235 E CA 1.004 57.305 56.400 -0.165 0.000 0.852 235 E CB 0.087 29.615 29.700 -0.287 0.000 0.783 235 E HN 0.838 nan 8.360 nan 0.000 0.505 236 T N -1.856 112.602 114.554 -0.161 0.000 2.864 236 T HA 0.453 4.804 4.350 0.002 0.000 0.289 236 T C -0.449 174.257 174.700 0.010 0.000 1.082 236 T CA -0.980 61.059 62.100 -0.101 0.000 1.009 236 T CB 1.643 70.385 68.868 -0.210 0.000 1.234 236 T HN 0.239 nan 8.240 nan 0.000 0.526 237 H N -1.538 117.485 119.070 -0.079 0.000 2.990 237 H HA 0.669 5.227 4.556 0.002 0.000 0.343 237 H C 0.527 175.830 175.328 -0.041 0.000 1.270 237 H CA -0.217 55.799 56.048 -0.053 0.000 1.118 237 H CB 1.197 30.937 29.762 -0.037 0.000 1.861 237 H HN 1.365 nan 8.280 nan 0.000 0.544 238 G N 0.718 109.383 108.800 -0.226 0.000 2.531 238 G HA2 -0.383 3.578 3.960 0.002 0.000 0.274 238 G HA3 -0.383 3.578 3.960 0.002 0.000 0.274 238 G C 1.045 175.826 174.900 -0.197 0.000 1.159 238 G CA 2.066 47.009 45.100 -0.261 0.000 0.969 238 G HN 1.438 nan 8.290 nan 0.000 0.554 239 S N -0.487 115.096 115.700 -0.196 0.000 2.470 239 S HA 0.266 4.737 4.470 0.002 0.000 0.222 239 S C 2.391 176.920 174.600 -0.118 0.000 1.024 239 S CA 1.568 59.697 58.200 -0.119 0.000 0.931 239 S CB 0.118 63.268 63.200 -0.082 0.000 0.791 239 S HN 1.411 nan 8.310 nan 0.000 0.513 240 L N 2.571 123.700 121.223 -0.157 0.000 2.012 240 L HA -0.069 4.272 4.340 0.002 0.000 0.210 240 L C 2.571 179.364 176.870 -0.129 0.000 1.073 240 L CA 2.390 57.158 54.840 -0.121 0.000 0.748 240 L CB -0.955 41.036 42.059 -0.113 0.000 0.891 240 L HN 0.525 nan 8.230 nan 0.000 0.431 241 E N -0.493 119.611 120.200 -0.159 0.000 2.048 241 E HA -0.355 3.996 4.350 0.002 0.000 0.202 241 E C 2.156 178.696 176.600 -0.100 0.000 1.021 241 E CA 2.022 58.342 56.400 -0.134 0.000 0.825 241 E CB -0.367 29.263 29.700 -0.118 0.000 0.756 241 E HN 0.683 nan 8.360 nan 0.000 0.454 242 E N -0.289 119.859 120.200 -0.087 0.000 2.070 242 E HA -0.259 4.092 4.350 0.002 0.000 0.197 242 E C 1.987 178.558 176.600 -0.048 0.000 1.004 242 E CA 1.175 57.540 56.400 -0.058 0.000 0.805 242 E CB -0.225 29.445 29.700 -0.049 0.000 0.744 242 E HN 0.403 nan 8.360 nan 0.000 0.451 243 A N 0.565 123.352 122.820 -0.056 0.000 1.940 243 A HA -0.207 4.114 4.320 0.002 0.000 0.219 243 A C 2.155 179.704 177.584 -0.057 0.000 1.176 243 A CA 1.736 53.743 52.037 -0.050 0.000 0.631 243 A CB -0.426 18.548 19.000 -0.044 0.000 0.814 243 A HN 0.287 nan 8.150 nan 0.000 0.446 244 M N -1.577 117.983 119.600 -0.066 0.000 2.160 244 M HA -0.029 4.452 4.480 0.002 0.000 0.264 244 M C 1.952 178.210 176.300 -0.070 0.000 1.073 244 M CA 0.936 56.201 55.300 -0.058 0.000 1.142 244 M CB -0.320 32.232 32.600 -0.080 0.000 1.358 244 M HN 0.332 nan 8.290 nan 0.000 0.422 245 L N 0.229 121.404 121.223 -0.080 0.000 2.187 245 L HA -0.172 4.169 4.340 0.002 0.000 0.213 245 L C 2.400 179.227 176.870 -0.072 0.000 1.100 245 L CA 1.824 56.616 54.840 -0.079 0.000 0.765 245 L CB -1.146 40.876 42.059 -0.062 0.000 0.904 245 L HN 0.303 nan 8.230 nan 0.000 0.437 246 T N -1.715 112.792 114.554 -0.077 0.000 2.732 246 T HA -0.107 4.244 4.350 0.002 0.000 0.261 246 T C 2.031 176.590 174.700 -0.235 0.000 1.040 246 T CA 1.306 63.318 62.100 -0.146 0.000 1.145 246 T CB -0.249 68.548 68.868 -0.119 0.000 0.866 246 T HN 0.069 nan 8.240 nan 0.000 0.427 247 V N 1.581 121.404 119.914 -0.151 0.000 2.324 247 V HA -0.183 3.938 4.120 0.002 0.000 0.250 247 V C 2.668 178.723 176.094 -0.066 0.000 1.060 247 V CA 1.446 63.679 62.300 -0.112 0.000 1.042 247 V CB -0.805 30.994 31.823 -0.040 0.000 0.650 247 V HN 0.298 nan 8.190 nan 0.000 0.450 248 V N -0.315 119.566 119.914 -0.056 0.000 2.255 248 V HA -0.310 3.811 4.120 0.002 0.000 0.247 248 V C 2.433 178.491 176.094 -0.060 0.000 1.051 248 V CA 2.287 64.550 62.300 -0.062 0.000 1.018 248 V CB -0.698 30.978 31.823 -0.246 0.000 0.641 248 V HN 0.548 nan 8.190 nan 0.000 0.445 249 K N -0.947 119.393 120.400 -0.100 0.000 2.097 249 K HA -0.175 4.146 4.320 0.002 0.000 0.206 249 K C 2.121 178.641 176.600 -0.133 0.000 1.049 249 K CA 1.693 57.936 56.287 -0.073 0.000 0.933 249 K CB -0.445 32.065 32.500 0.017 0.000 0.717 249 K HN 0.449 nan 8.250 nan 0.000 0.442 250 C N 0.475 119.613 119.300 -0.269 0.000 2.448 250 C HA -0.024 4.437 4.460 0.002 0.000 0.280 250 C C 2.567 177.459 174.990 -0.162 0.000 1.398 250 C CA 0.739 59.566 59.018 -0.318 0.000 1.774 250 C CB -0.721 26.755 27.740 -0.441 0.000 1.888 250 C HN 0.513 nan 8.230 nan 0.000 0.519 251 T N 0.448 114.963 114.554 -0.066 0.000 2.770 251 T HA -0.137 4.214 4.350 0.002 0.000 0.258 251 T C 1.821 176.534 174.700 0.020 0.000 1.039 251 T CA 1.205 63.309 62.100 0.008 0.000 1.143 251 T CB -0.191 68.759 68.868 0.137 0.000 0.866 251 T HN 0.601 nan 8.240 nan 0.000 0.428 252 Q N 0.777 120.609 119.800 0.054 0.000 1.993 252 Q HA 0.021 4.362 4.340 0.002 0.000 0.202 252 Q C 0.745 176.738 176.000 -0.011 0.000 0.984 252 Q CA 0.848 56.680 55.803 0.048 0.000 0.837 252 Q CB 0.137 28.904 28.738 0.048 0.000 0.902 252 Q HN 0.191 nan 8.270 nan 0.000 0.423 253 N N -0.587 118.082 118.700 -0.052 0.000 2.629 253 N HA 0.049 4.791 4.740 0.002 0.000 0.277 253 N C -0.475 174.942 175.510 -0.155 0.000 1.188 253 N CA -0.072 52.915 53.050 -0.105 0.000 0.835 253 N CB 1.466 39.904 38.487 -0.080 0.000 1.420 253 N HN 0.046 nan 8.380 nan 0.000 0.542 254 L N 3.734 124.799 121.223 -0.263 0.000 2.046 254 L HA 0.014 4.355 4.340 0.002 0.000 0.208 254 L C 1.505 178.286 176.870 -0.149 0.000 1.077 254 L CA 2.134 56.797 54.840 -0.294 0.000 0.747 254 L CB -0.394 41.461 42.059 -0.339 0.000 0.896 254 L HN 0.648 nan 8.230 nan 0.000 0.432 255 H N -2.543 116.536 119.070 0.015 0.000 2.462 255 H HA -0.053 4.504 4.556 0.002 0.000 0.292 255 H C 2.387 177.713 175.328 -0.004 0.000 1.049 255 H CA 0.982 57.071 56.048 0.069 0.000 1.334 255 H CB 0.075 29.823 29.762 -0.023 0.000 1.404 255 H HN 0.350 nan 8.280 nan 0.000 0.544 256 S N -0.118 115.538 115.700 -0.072 0.000 2.377 256 S HA -0.185 4.287 4.470 0.002 0.000 0.223 256 S C 2.001 176.670 174.600 0.114 0.000 1.030 256 S CA 0.672 58.873 58.200 0.003 0.000 0.970 256 S CB -0.386 62.782 63.200 -0.053 0.000 0.830 256 S HN 0.506 nan 8.310 nan 0.000 0.473 257 Y N 1.400 121.666 120.300 -0.057 0.000 2.102 257 Y HA -0.230 4.321 4.550 0.002 0.000 0.280 257 Y C 1.687 177.603 175.900 0.026 0.000 1.178 257 Y CA 2.101 60.148 58.100 -0.089 0.000 1.146 257 Y CB -0.854 37.425 38.460 -0.302 0.000 0.968 257 Y HN 0.389 nan 8.280 nan 0.000 0.504 258 F N -0.176 119.817 119.950 0.072 0.000 2.102 258 F HA -0.202 4.325 4.527 0.002 0.000 0.298 258 F C 2.697 178.549 175.800 0.087 0.000 1.105 258 F CA 0.779 58.791 58.000 0.020 0.000 1.239 258 F CB -0.819 38.283 39.000 0.170 0.000 0.991 258 F HN 0.186 nan 8.300 nan 0.000 0.474 259 A N -0.248 122.808 122.820 0.394 0.000 1.958 259 A HA -0.305 4.016 4.320 0.002 0.000 0.221 259 A C 2.070 179.985 177.584 0.552 0.000 1.178 259 A CA 2.259 54.600 52.037 0.508 0.000 0.642 259 A CB -0.860 18.447 19.000 0.512 0.000 0.816 259 A HN 0.511 nan 8.150 nan 0.000 0.453 260 E N -1.130 119.286 120.200 0.359 0.000 2.112 260 E HA -0.140 4.211 4.350 0.002 0.000 0.190 260 E C 2.198 179.005 176.600 0.344 0.000 0.979 260 E CA 0.245 56.877 56.400 0.388 0.000 0.814 260 E CB -0.037 29.837 29.700 0.290 0.000 0.762 260 E HN 0.332 nan 8.360 nan 0.000 0.460 261 R N 0.461 121.022 120.500 0.103 0.000 2.105 261 R HA -0.123 4.218 4.340 0.002 0.000 0.239 261 R C 2.418 178.820 176.300 0.170 0.000 1.135 261 R CA 0.864 57.006 56.100 0.069 0.000 0.967 261 R CB -0.692 29.554 30.300 -0.091 0.000 0.861 261 R HN 0.320 nan 8.270 nan 0.000 0.442 262 L N -1.054 120.290 121.223 0.202 0.000 2.109 262 L HA -0.159 4.182 4.340 0.002 0.000 0.207 262 L C 2.352 179.336 176.870 0.189 0.000 1.086 262 L CA 1.015 55.947 54.840 0.152 0.000 0.760 262 L CB -0.563 41.539 42.059 0.073 0.000 0.910 262 L HN 0.085 nan 8.230 nan 0.000 0.437 263 Y N -0.212 120.184 120.300 0.161 0.000 2.145 263 Y HA -0.314 4.238 4.550 0.002 0.000 0.286 263 Y C 2.276 178.025 175.900 -0.252 0.000 1.145 263 Y CA 1.691 59.711 58.100 -0.133 0.000 1.148 263 Y CB -0.363 37.656 38.460 -0.735 0.000 0.981 263 Y HN 0.057 nan 8.280 nan 0.000 0.507 264 Y N -0.767 119.573 120.300 0.066 0.000 2.571 264 Y HA -0.011 4.540 4.550 0.002 0.000 0.294 264 Y C 2.404 178.281 175.900 -0.039 0.000 1.141 264 Y CA 0.484 58.579 58.100 -0.008 0.000 1.308 264 Y CB -0.467 38.030 38.460 0.062 0.000 1.002 264 Y HN 0.233 nan 8.280 nan 0.000 0.551 265 A N -0.296 122.576 122.820 0.086 0.000 1.969 265 A HA -0.138 4.183 4.320 0.002 0.000 0.218 265 A C 1.967 179.544 177.584 -0.012 0.000 1.169 265 A CA 1.457 53.522 52.037 0.047 0.000 0.635 265 A CB -0.395 18.635 19.000 0.051 0.000 0.810 265 A HN 0.466 nan 8.150 nan 0.000 0.445 266 M N -1.322 118.220 119.600 -0.097 0.000 2.333 266 M HA 0.161 4.643 4.480 0.002 0.000 0.257 266 M C 0.393 176.563 176.300 -0.218 0.000 1.078 266 M CA 0.115 55.333 55.300 -0.137 0.000 1.005 266 M CB 0.565 33.080 32.600 -0.143 0.000 1.444 266 M HN -0.038 nan 8.290 nan 0.000 0.496 267 K N 1.505 121.732 120.400 -0.288 0.000 2.201 267 K HA 0.486 4.807 4.320 0.002 0.000 0.278 267 K C 0.397 176.929 176.600 -0.112 0.000 1.027 267 K CA 0.754 56.854 56.287 -0.312 0.000 0.909 267 K CB 1.125 33.310 32.500 -0.526 0.000 1.062 267 K HN 0.340 nan 8.250 nan 0.000 0.465 268 G N 2.923 111.671 108.800 -0.087 0.000 2.964 268 G HA2 -0.204 3.757 3.960 0.002 0.000 0.229 268 G HA3 -0.204 3.757 3.960 0.002 0.000 0.229 268 G C -1.008 173.880 174.900 -0.019 0.000 1.395 268 G CA -0.184 44.900 45.100 -0.028 0.000 1.060 268 G HN 0.766 nan 8.290 nan 0.000 0.568 269 A N 0.919 123.736 122.820 -0.004 0.000 2.366 269 A HA 0.821 5.143 4.320 0.002 0.000 0.322 269 A C 1.532 179.114 177.584 -0.003 0.000 1.397 269 A CA 1.616 53.651 52.037 -0.002 0.000 0.984 269 A CB -0.158 18.844 19.000 0.004 0.000 1.149 269 A HN 2.808 nan 8.150 nan 0.000 0.540 270 G N 2.034 110.830 108.800 -0.006 0.000 2.509 270 G HA2 -0.002 3.959 3.960 0.002 0.000 0.259 270 G HA3 -0.002 3.959 3.960 0.002 0.000 0.259 270 G C 0.029 174.928 174.900 -0.002 0.000 1.169 270 G CA 0.142 45.240 45.100 -0.002 0.000 0.953 270 G HN 1.654 nan 8.290 nan 0.000 0.563 271 T N 0.220 114.779 114.554 0.007 0.000 2.889 271 T HA 0.632 4.983 4.350 0.002 0.000 0.315 271 T C -0.784 173.929 174.700 0.021 0.000 1.291 271 T CA -0.747 61.363 62.100 0.016 0.000 1.028 271 T CB 2.150 71.043 68.868 0.042 0.000 1.235 271 T HN 0.653 nan 8.240 nan 0.000 0.491 272 R N 2.042 122.560 120.500 0.030 0.000 2.471 272 R HA 0.239 4.580 4.340 0.002 0.000 0.292 272 R C 0.005 176.334 176.300 0.048 0.000 1.192 272 R CA -0.396 55.724 56.100 0.033 0.000 1.257 272 R CB -0.048 30.275 30.300 0.038 0.000 1.130 272 R HN 0.661 nan 8.270 nan 0.000 0.558 273 D N 1.693 122.120 120.400 0.044 0.000 2.117 273 D HA -0.130 4.511 4.640 0.002 0.000 0.197 273 D C 1.574 177.919 176.300 0.075 0.000 0.987 273 D CA 1.669 55.713 54.000 0.074 0.000 0.829 273 D CB 0.173 40.974 40.800 0.001 0.000 0.961 273 D HN 0.687 nan 8.370 nan 0.000 0.460 274 G N 0.365 109.189 108.800 0.041 0.000 2.469 274 G HA2 -0.290 3.671 3.960 0.002 0.000 0.220 274 G HA3 -0.290 3.671 3.960 0.002 0.000 0.220 274 G C 1.726 176.663 174.900 0.061 0.000 1.136 274 G CA 1.567 46.693 45.100 0.043 0.000 0.759 274 G HN 0.235 nan 8.290 nan 0.000 0.562 275 T N 0.655 115.246 114.554 0.061 0.000 2.777 275 T HA -0.061 4.290 4.350 0.002 0.000 0.266 275 T C 2.242 176.989 174.700 0.079 0.000 1.040 275 T CA 1.106 63.248 62.100 0.071 0.000 1.141 275 T CB -0.180 68.730 68.868 0.069 0.000 0.868 275 T HN 0.142 nan 8.240 nan 0.000 0.444 276 L N 1.141 122.412 121.223 0.079 0.000 2.056 276 L HA -0.006 4.335 4.340 0.002 0.000 0.207 276 L C 1.984 178.898 176.870 0.073 0.000 1.078 276 L CA 1.396 56.276 54.840 0.067 0.000 0.749 276 L CB -0.625 41.479 42.059 0.075 0.000 0.901 276 L HN 0.116 nan 8.230 nan 0.000 0.433 277 I N -0.077 120.562 120.570 0.115 0.000 2.076 277 I HA -0.325 3.847 4.170 0.002 0.000 0.237 277 I C 2.687 178.877 176.117 0.121 0.000 1.059 277 I CA 1.732 63.106 61.300 0.124 0.000 1.317 277 I CB -1.529 36.560 38.000 0.149 0.000 1.037 277 I HN 0.402 nan 8.210 nan 0.000 0.398 278 R N 1.031 121.628 120.500 0.162 0.000 2.112 278 R HA -0.213 4.128 4.340 0.002 0.000 0.242 278 R C 2.057 178.440 176.300 0.140 0.000 1.137 278 R CA 2.109 58.338 56.100 0.216 0.000 0.944 278 R CB -0.187 30.182 30.300 0.114 0.000 0.857 278 R HN 0.478 nan 8.270 nan 0.000 0.435 279 N N 0.279 119.019 118.700 0.066 0.000 2.270 279 N HA -0.110 4.631 4.740 0.002 0.000 0.181 279 N C 1.928 177.389 175.510 -0.082 0.000 1.016 279 N CA 1.457 54.491 53.050 -0.027 0.000 0.870 279 N CB -0.022 38.473 38.487 0.014 0.000 0.979 279 N HN 0.350 nan 8.380 nan 0.000 0.431 280 I N 0.645 121.190 120.570 -0.041 0.000 2.163 280 I HA -0.180 3.992 4.170 0.002 0.000 0.240 280 I C 2.306 178.382 176.117 -0.069 0.000 1.081 280 I CA 0.849 62.109 61.300 -0.067 0.000 1.353 280 I CB -0.686 37.276 38.000 -0.064 0.000 1.054 280 I HN -0.130 nan 8.210 nan 0.000 0.407 281 V N 0.610 120.494 119.914 -0.049 0.000 2.233 281 V HA -0.313 3.809 4.120 0.002 0.000 0.247 281 V C 2.695 178.738 176.094 -0.085 0.000 1.050 281 V CA 2.273 64.508 62.300 -0.109 0.000 1.010 281 V CB -0.633 31.057 31.823 -0.222 0.000 0.637 281 V HN 0.375 nan 8.190 nan 0.000 0.444 282 S N -0.723 114.999 115.700 0.036 0.000 2.381 282 S HA -0.247 4.224 4.470 0.002 0.000 0.230 282 S C 1.975 176.547 174.600 -0.048 0.000 1.052 282 S CA 1.733 59.969 58.200 0.060 0.000 1.068 282 S CB -0.230 62.996 63.200 0.044 0.000 0.918 282 S HN 0.432 nan 8.310 nan 0.000 0.448 283 R N 0.326 120.756 120.500 -0.116 0.000 2.308 283 R HA 0.363 4.705 4.340 0.002 0.000 0.202 283 R C 2.137 178.382 176.300 -0.091 0.000 0.898 283 R CA 0.222 56.235 56.100 -0.145 0.000 1.046 283 R CB -1.112 29.023 30.300 -0.275 0.000 1.026 283 R HN 0.268 nan 8.270 nan 0.000 0.512 284 S N 1.918 117.566 115.700 -0.087 0.000 2.426 284 S HA -0.230 4.241 4.470 0.002 0.000 0.253 284 S C 1.022 175.585 174.600 -0.062 0.000 1.104 284 S CA 2.037 60.191 58.200 -0.077 0.000 1.158 284 S CB -0.094 63.053 63.200 -0.088 0.000 1.043 284 S HN 0.496 nan 8.310 nan 0.000 0.443 285 E N -0.800 119.366 120.200 -0.057 0.000 2.603 285 E HA 0.331 4.682 4.350 0.002 0.000 0.211 285 E C 0.961 177.549 176.600 -0.019 0.000 0.995 285 E CA -0.095 56.279 56.400 -0.043 0.000 0.990 285 E CB 0.348 30.015 29.700 -0.054 0.000 1.036 285 E HN 0.487 nan 8.360 nan 0.000 0.475 286 I N 0.739 121.302 120.570 -0.012 0.000 3.904 286 I HA 0.004 4.175 4.170 0.002 0.000 0.235 286 I C 0.634 176.762 176.117 0.018 0.000 1.062 286 I CA 0.380 61.694 61.300 0.024 0.000 1.574 286 I CB 0.343 38.377 38.000 0.056 0.000 1.503 286 I HN -0.021 nan 8.210 nan 0.000 0.463 287 D N -0.094 120.310 120.400 0.007 0.000 2.712 287 D HA 0.080 4.721 4.640 0.002 0.000 0.300 287 D C 1.096 177.366 176.300 -0.050 0.000 1.521 287 D CA -0.274 53.706 54.000 -0.035 0.000 0.790 287 D CB -0.120 40.678 40.800 -0.003 0.000 1.155 287 D HN 0.047 nan 8.370 nan 0.000 0.456 288 L N 1.386 122.584 121.223 -0.042 0.000 2.201 288 L HA -0.057 4.284 4.340 0.002 0.000 0.212 288 L C 1.438 178.294 176.870 -0.024 0.000 1.105 288 L CA 1.943 56.760 54.840 -0.038 0.000 0.775 288 L CB -0.819 41.206 42.059 -0.056 0.000 0.913 288 L HN 0.196 nan 8.230 nan 0.000 0.440 289 N N -1.068 117.612 118.700 -0.032 0.000 2.069 289 N HA -0.240 4.502 4.740 0.002 0.000 0.191 289 N C 1.642 177.145 175.510 -0.013 0.000 1.031 289 N CA 1.791 54.828 53.050 -0.023 0.000 0.852 289 N CB -0.829 37.641 38.487 -0.028 0.000 1.018 289 N HN 0.181 nan 8.380 nan 0.000 0.423 290 L N 0.704 121.891 121.223 -0.059 0.000 2.027 290 L HA 0.064 4.405 4.340 0.002 0.000 0.206 290 L C 2.335 179.284 176.870 0.131 0.000 1.074 290 L CA 1.174 55.984 54.840 -0.049 0.000 0.745 290 L CB -1.143 40.666 42.059 -0.416 0.000 0.898 290 L HN 0.279 nan 8.230 nan 0.000 0.433 291 I N -0.292 120.344 120.570 0.111 0.000 2.208 291 I HA -0.362 3.809 4.170 0.002 0.000 0.245 291 I C 2.445 178.708 176.117 0.243 0.000 1.097 291 I CA 1.288 62.730 61.300 0.235 0.000 1.363 291 I CB -0.316 37.797 38.000 0.187 0.000 1.051 291 I HN 0.247 nan 8.210 nan 0.000 0.413 292 K N -0.066 120.414 120.400 0.133 0.000 2.103 292 K HA -0.230 4.091 4.320 0.002 0.000 0.207 292 K C 2.315 179.022 176.600 0.179 0.000 1.048 292 K CA 1.689 58.047 56.287 0.118 0.000 0.930 292 K CB -0.391 32.132 32.500 0.038 0.000 0.716 292 K HN 0.455 nan 8.250 nan 0.000 0.444 293 C N 0.241 119.620 119.300 0.131 0.000 2.457 293 C HA -0.059 4.402 4.460 0.002 0.000 0.278 293 C C 2.282 177.288 174.990 0.026 0.000 1.309 293 C CA 0.839 59.889 59.018 0.054 0.000 1.735 293 C CB -0.753 26.976 27.740 -0.018 0.000 1.992 293 C HN 0.465 nan 8.230 nan 0.000 0.493 294 H N -1.672 117.480 119.070 0.136 0.000 2.470 294 H HA 0.030 4.588 4.556 0.002 0.000 0.289 294 H C 1.818 177.219 175.328 0.122 0.000 1.033 294 H CA 1.837 57.954 56.048 0.115 0.000 1.331 294 H CB -0.261 29.590 29.762 0.148 0.000 1.414 294 H HN 0.593 nan 8.280 nan 0.000 0.545 295 F N 1.395 121.463 119.950 0.197 0.000 2.186 295 F HA -0.098 4.430 4.527 0.002 0.000 0.299 295 F C 2.297 178.200 175.800 0.171 0.000 1.090 295 F CA 1.253 59.400 58.000 0.246 0.000 1.307 295 F CB 0.092 39.246 39.000 0.257 0.000 1.019 295 F HN -0.071 nan 8.300 nan 0.000 0.489 296 K N 0.407 120.963 120.400 0.260 0.000 2.057 296 K HA -0.170 4.151 4.320 0.002 0.000 0.206 296 K C 2.064 178.653 176.600 -0.018 0.000 1.050 296 K CA 1.471 57.834 56.287 0.126 0.000 0.935 296 K CB -0.053 32.514 32.500 0.111 0.000 0.715 296 K HN 0.189 nan 8.250 nan 0.000 0.439 297 K N -0.065 120.298 120.400 -0.061 0.000 2.103 297 K HA -0.063 4.258 4.320 0.002 0.000 0.204 297 K C 2.157 178.629 176.600 -0.212 0.000 1.052 297 K CA 1.490 57.708 56.287 -0.116 0.000 0.945 297 K CB -0.036 32.393 32.500 -0.118 0.000 0.722 297 K HN 0.177 nan 8.250 nan 0.000 0.443 298 M N -0.902 118.482 119.600 -0.361 0.000 2.200 298 M HA -0.112 4.369 4.480 0.002 0.000 0.265 298 M C 0.987 176.775 176.300 -0.853 0.000 1.066 298 M CA 1.678 56.555 55.300 -0.706 0.000 1.127 298 M CB 0.156 32.090 32.600 -1.111 0.000 1.379 298 M HN 0.150 nan 8.290 nan 0.000 0.420 299 Y N -1.860 118.217 120.300 -0.372 0.000 2.453 299 Y HA 0.372 4.924 4.550 0.002 0.000 0.247 299 Y C 1.683 177.454 175.900 -0.215 0.000 1.124 299 Y CA 0.109 57.959 58.100 -0.416 0.000 1.243 299 Y CB 0.694 38.719 38.460 -0.725 0.000 1.213 299 Y HN 0.373 nan 8.280 nan 0.000 0.523 300 G N 1.224 109.994 108.800 -0.051 0.000 2.347 300 G HA2 -0.312 3.649 3.960 0.002 0.000 0.247 300 G HA3 -0.312 3.649 3.960 0.002 0.000 0.247 300 G C 0.254 175.182 174.900 0.045 0.000 1.037 300 G CA 0.519 45.616 45.100 -0.004 0.000 0.622 300 G HN 0.388 nan 8.290 nan 0.000 0.521 301 K N 0.940 121.393 120.400 0.088 0.000 2.259 301 K HA 0.666 4.987 4.320 0.002 0.000 0.252 301 K C 0.371 177.141 176.600 0.284 0.000 0.936 301 K CA -0.119 56.257 56.287 0.147 0.000 0.810 301 K CB 1.864 34.448 32.500 0.140 0.000 1.143 301 K HN 0.390 nan 8.250 nan 0.000 0.427 302 T N -0.256 114.447 114.554 0.248 0.000 2.748 302 T HA -0.007 4.344 4.350 0.002 0.000 0.304 302 T C 1.136 176.019 174.700 0.306 0.000 1.041 302 T CA -0.659 61.612 62.100 0.286 0.000 1.033 302 T CB 0.506 69.454 68.868 0.132 0.000 0.995 302 T HN 0.585 nan 8.240 nan 0.000 0.536 303 L N 1.183 122.443 121.223 0.062 0.000 2.056 303 L HA 0.011 4.352 4.340 0.002 0.000 0.207 303 L C 2.812 179.596 176.870 -0.145 0.000 1.078 303 L CA 1.799 56.440 54.840 -0.331 0.000 0.749 303 L CB -1.227 40.539 42.059 -0.489 0.000 0.901 303 L HN 0.877 nan 8.230 nan 0.000 0.433 304 S N -0.816 114.843 115.700 -0.068 0.000 2.365 304 S HA -0.207 4.264 4.470 0.002 0.000 0.225 304 S C 1.986 176.572 174.600 -0.024 0.000 1.039 304 S CA 1.667 59.836 58.200 -0.051 0.000 1.033 304 S CB -0.441 62.742 63.200 -0.030 0.000 0.887 304 S HN 0.563 nan 8.310 nan 0.000 0.447 305 S N 1.041 116.755 115.700 0.023 0.000 2.402 305 S HA 0.085 4.557 4.470 0.002 0.000 0.229 305 S C 1.863 176.485 174.600 0.037 0.000 1.021 305 S CA 0.814 59.035 58.200 0.036 0.000 0.974 305 S CB -0.220 63.019 63.200 0.064 0.000 0.800 305 S HN 0.376 nan 8.310 nan 0.000 0.484 306 M N 0.719 120.355 119.600 0.060 0.000 2.156 306 M HA 0.040 4.521 4.480 0.002 0.000 0.264 306 M C 2.060 178.346 176.300 -0.025 0.000 1.067 306 M CA 1.276 56.601 55.300 0.042 0.000 1.131 306 M CB -0.936 31.730 32.600 0.110 0.000 1.368 306 M HN 0.304 nan 8.290 nan 0.000 0.416 307 I N 0.029 120.562 120.570 -0.062 0.000 2.179 307 I HA -0.328 3.843 4.170 0.002 0.000 0.242 307 I C 2.567 178.640 176.117 -0.074 0.000 1.088 307 I CA 1.250 62.493 61.300 -0.094 0.000 1.357 307 I CB -0.336 37.582 38.000 -0.136 0.000 1.051 307 I HN 0.267 nan 8.210 nan 0.000 0.409 308 M N -0.123 119.444 119.600 -0.055 0.000 2.195 308 M HA -0.270 4.211 4.480 0.002 0.000 0.260 308 M C 2.036 178.320 176.300 -0.027 0.000 1.066 308 M CA 1.909 57.185 55.300 -0.040 0.000 1.089 308 M CB -0.299 32.286 32.600 -0.025 0.000 1.377 308 M HN 0.231 nan 8.290 nan 0.000 0.411 309 E N -0.490 119.698 120.200 -0.020 0.000 2.190 309 E HA -0.108 4.243 4.350 0.002 0.000 0.191 309 E C 0.767 177.358 176.600 -0.015 0.000 0.978 309 E CA 0.760 57.152 56.400 -0.013 0.000 0.839 309 E CB 0.294 29.990 29.700 -0.006 0.000 0.787 309 E HN 0.423 nan 8.360 nan 0.000 0.473 310 D N -0.423 119.964 120.400 -0.021 0.000 2.407 310 D HA 0.013 4.654 4.640 0.002 0.000 0.208 310 D C 0.035 176.342 176.300 0.011 0.000 1.083 310 D CA 0.446 54.438 54.000 -0.014 0.000 0.844 310 D CB 0.830 41.612 40.800 -0.030 0.000 0.967 310 D HN 0.100 nan 8.370 nan 0.000 0.506 311 T N -2.090 112.466 114.554 0.003 0.000 2.906 311 T HA 0.753 5.104 4.350 0.002 0.000 0.295 311 T C -0.260 174.456 174.700 0.027 0.000 1.075 311 T CA -0.756 61.370 62.100 0.044 0.000 1.005 311 T CB 2.339 71.196 68.868 -0.017 0.000 1.136 311 T HN -0.066 nan 8.240 nan 0.000 0.498 312 S N -0.351 115.400 115.700 0.086 0.000 2.651 312 S HA 0.945 5.417 4.470 0.002 0.000 0.279 312 S C 0.546 175.185 174.600 0.065 0.000 1.148 312 S CA -0.301 57.927 58.200 0.047 0.000 0.837 312 S CB 1.065 64.286 63.200 0.034 0.000 1.138 312 S HN 2.456 nan 8.310 nan 0.000 0.478 313 G N 1.172 109.974 108.800 0.003 0.000 2.642 313 G HA2 -0.196 3.766 3.960 0.002 0.000 0.231 313 G HA3 -0.196 3.766 3.960 0.002 0.000 0.231 313 G C -0.004 174.841 174.900 -0.091 0.000 1.338 313 G CA 0.350 45.429 45.100 -0.035 0.000 0.883 313 G HN 0.744 nan 8.290 nan 0.000 0.570 314 D N -1.034 119.233 120.400 -0.221 0.000 2.149 314 D HA -0.130 4.512 4.640 0.002 0.000 0.198 314 D C 1.887 178.035 176.300 -0.253 0.000 0.990 314 D CA 2.136 55.848 54.000 -0.480 0.000 0.839 314 D CB -0.152 39.958 40.800 -1.149 0.000 0.948 314 D HN 0.459 nan 8.370 nan 0.000 0.460 315 Y N 2.264 122.493 120.300 -0.119 0.000 2.097 315 Y HA -0.271 4.280 4.550 0.002 0.000 0.282 315 Y C 2.326 178.257 175.900 0.053 0.000 1.152 315 Y CA 1.970 60.144 58.100 0.123 0.000 1.136 315 Y CB -0.276 38.254 38.460 0.117 0.000 0.975 315 Y HN -0.155 nan 8.280 nan 0.000 0.498 316 K N 0.177 120.480 120.400 -0.163 0.000 2.032 316 K HA -0.262 4.060 4.320 0.002 0.000 0.209 316 K C 1.770 178.270 176.600 -0.167 0.000 1.048 316 K CA 2.199 58.347 56.287 -0.230 0.000 0.927 316 K CB -0.477 31.957 32.500 -0.110 0.000 0.712 316 K HN 0.563 nan 8.250 nan 0.000 0.441 317 N N 0.145 118.780 118.700 -0.109 0.000 2.142 317 N HA -0.134 4.607 4.740 0.002 0.000 0.186 317 N C 1.875 177.356 175.510 -0.048 0.000 1.023 317 N CA 0.984 53.987 53.050 -0.079 0.000 0.852 317 N CB -0.178 38.261 38.487 -0.080 0.000 0.998 317 N HN 0.308 nan 8.380 nan 0.000 0.424 318 A N 1.411 124.233 122.820 0.004 0.000 1.883 318 A HA -0.123 4.198 4.320 0.002 0.000 0.217 318 A C 2.160 179.732 177.584 -0.021 0.000 1.186 318 A CA 1.114 53.197 52.037 0.076 0.000 0.624 318 A CB -0.857 18.315 19.000 0.286 0.000 0.822 318 A HN 0.185 nan 8.150 nan 0.000 0.444 319 L N -1.161 119.993 121.223 -0.115 0.000 2.042 319 L HA -0.202 4.139 4.340 0.002 0.000 0.210 319 L C 2.498 179.293 176.870 -0.124 0.000 1.076 319 L CA 0.843 55.585 54.840 -0.164 0.000 0.749 319 L CB -0.494 41.377 42.059 -0.312 0.000 0.893 319 L HN 0.304 nan 8.230 nan 0.000 0.432 320 L N -0.631 120.523 121.223 -0.115 0.000 2.046 320 L HA -0.207 4.134 4.340 0.002 0.000 0.208 320 L C 2.825 179.659 176.870 -0.061 0.000 1.077 320 L CA 1.939 56.728 54.840 -0.086 0.000 0.747 320 L CB -1.047 40.967 42.059 -0.075 0.000 0.896 320 L HN 0.236 nan 8.230 nan 0.000 0.432 321 S N -1.295 114.376 115.700 -0.048 0.000 2.428 321 S HA -0.115 4.356 4.470 0.002 0.000 0.230 321 S C 1.941 176.519 174.600 -0.037 0.000 1.014 321 S CA 0.755 58.935 58.200 -0.032 0.000 0.957 321 S CB -0.161 63.030 63.200 -0.015 0.000 0.784 321 S HN 0.251 nan 8.310 nan 0.000 0.499 322 L N 1.566 122.762 121.223 -0.046 0.000 2.049 322 L HA 0.228 4.569 4.340 0.002 0.000 0.203 322 L C 2.405 179.239 176.870 -0.060 0.000 1.074 322 L CA 1.513 56.321 54.840 -0.053 0.000 0.749 322 L CB -1.112 40.912 42.059 -0.058 0.000 0.907 322 L HN 0.205 nan 8.230 nan 0.000 0.439 323 V N 0.338 120.210 119.914 -0.070 0.000 2.568 323 V HA 0.015 4.136 4.120 0.002 0.000 0.253 323 V C 1.564 177.624 176.094 -0.055 0.000 1.072 323 V CA 0.985 63.241 62.300 -0.073 0.000 1.084 323 V CB -1.657 30.109 31.823 -0.095 0.000 0.676 323 V HN 0.770 nan 8.190 nan 0.000 0.469 324 G N 0.347 109.119 108.800 -0.048 0.000 2.698 324 G HA2 -0.250 3.711 3.960 0.002 0.000 0.233 324 G HA3 -0.250 3.711 3.960 0.002 0.000 0.233 324 G C 0.065 174.948 174.900 -0.029 0.000 1.352 324 G CA -0.172 44.907 45.100 -0.035 0.000 0.879 324 G HN 1.230 nan 8.290 nan 0.000 0.567 325 S N 0.052 115.739 115.700 -0.021 0.000 2.544 325 S HA 0.402 4.873 4.470 0.002 0.000 0.290 325 S C -0.224 174.369 174.600 -0.011 0.000 1.276 325 S CA 0.616 58.808 58.200 -0.014 0.000 1.075 325 S CB 1.624 64.819 63.200 -0.010 0.000 0.849 325 S HN 0.797 nan 8.310 nan 0.000 0.494 326 D N 3.830 124.226 120.400 -0.007 0.000 2.432 326 D HA 0.403 5.044 4.640 0.002 0.000 0.265 326 D C -1.535 174.772 176.300 0.013 0.000 1.160 326 D CA -1.475 52.527 54.000 0.003 0.000 0.911 326 D CB 0.753 41.554 40.800 0.001 0.000 1.052 326 D HN 0.485 nan 8.370 nan 0.000 0.508 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 63.107 63.100 0.012 0.000 0.800 327 P CB 0.000 31.705 31.700 0.008 0.000 0.726