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 2x0f_1_A DATA FIRST_RESID 28 DATA SEQUENCE ETSIPEITPF NARTSSIKGK RLNLLVPSIN QEHMFGGIST ALKLFEQFDN DATA SEQUENCE AAFAKRIILT DATPNPKDLQ SFKSFKYVMP EEDKDFALQI VPFNDRYNRT DATA SEQUENCE IPVAKHDIFI ATAWWTAYAA QRIVSWQSDT YGIPPNKILY IIQDFEPGFY DATA SEQUENCE QWSSQYVLAE STYKYRGPQI AVFNSELLKQ YFNNKGYNFT DEYFFQPKIN DATA SEQUENCE TTLKNYINDK RQKEKIILVY GRPSVKRNAF TLIVEALKIF VQKYDRSNEW DATA SEQUENCE KIISVGEKHK DIALGKGIHL NSLGKLTLED YADLLKRSSI GISLMISPHP DATA SEQUENCE SYPPLEMAHF GLRVITNKYE NKDLSNWHSN IVSLEQLNPE NIAETLVELC DATA SEQUENCE MSFNXXXXXX KESSNMMFYI NXXXEFSFIK EIEEKL 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.596 176.600 -0.007 0.000 1.382 28 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 28 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 29 T N -1.915 112.632 114.554 -0.011 0.000 2.990 29 T HA 0.164 4.489 4.350 -0.042 0.000 0.250 29 T C 0.864 175.560 174.700 -0.007 0.000 1.041 29 T CA 0.598 62.694 62.100 -0.007 0.000 1.010 29 T CB 0.250 69.114 68.868 -0.007 0.000 1.003 29 T HN 0.303 nan 8.240 nan 0.000 0.499 30 S N 0.504 116.195 115.700 -0.014 0.000 2.715 30 S HA 0.768 5.213 4.470 -0.042 0.000 0.307 30 S C -0.871 173.714 174.600 -0.026 0.000 1.119 30 S CA -1.119 57.071 58.200 -0.016 0.000 0.937 30 S CB 1.240 64.429 63.200 -0.019 0.000 1.150 30 S HN 0.306 nan 8.310 nan 0.000 0.521 31 I N 1.724 122.275 120.570 -0.032 0.000 2.437 31 I HA 0.335 4.480 4.170 -0.042 0.000 0.279 31 I C -2.059 174.008 176.117 -0.082 0.000 1.028 31 I CA -2.331 58.940 61.300 -0.049 0.000 1.142 31 I CB 1.973 39.948 38.000 -0.042 0.000 1.266 31 I HN 0.473 nan 8.210 nan 0.000 0.461 32 P HA -0.172 nan 4.420 nan 0.000 0.216 32 P C 1.058 178.221 177.300 -0.228 0.000 1.153 32 P CA 1.343 64.354 63.100 -0.149 0.000 0.858 32 P CB 0.301 31.907 31.700 -0.157 0.000 0.789 33 E N -0.405 119.618 120.200 -0.295 0.000 2.209 33 E HA -0.140 4.184 4.350 -0.042 0.000 0.196 33 E C 1.564 177.940 176.600 -0.374 0.000 0.993 33 E CA 0.910 57.006 56.400 -0.506 0.000 0.819 33 E CB -0.773 28.605 29.700 -0.536 0.000 0.745 33 E HN 0.477 nan 8.360 nan 0.000 0.477 34 I N -2.502 117.924 120.570 -0.241 0.000 3.816 34 I HA 0.254 4.398 4.170 -0.042 0.000 0.334 34 I C -0.267 175.839 176.117 -0.019 0.000 1.551 34 I CA -0.509 60.687 61.300 -0.175 0.000 1.153 34 I CB 0.314 38.120 38.000 -0.324 0.000 1.197 34 I HN -0.309 nan 8.210 nan 0.000 0.439 35 T N 4.348 118.874 114.554 -0.046 0.000 2.933 35 T HA 0.084 4.409 4.350 -0.042 0.000 0.306 35 T C -2.106 172.614 174.700 0.032 0.000 1.045 35 T CA -0.044 62.045 62.100 -0.019 0.000 1.143 35 T CB -0.140 68.685 68.868 -0.072 0.000 1.003 35 T HN 0.258 nan 8.240 nan 0.000 0.540 36 P HA 0.067 nan 4.420 nan 0.000 0.264 36 P C -0.622 176.692 177.300 0.023 0.000 1.183 36 P CA 0.031 63.160 63.100 0.047 0.000 0.763 36 P CB 0.204 31.900 31.700 -0.005 0.000 0.807 37 F N 3.258 123.175 119.950 -0.055 0.000 2.344 37 F HA 0.217 4.719 4.527 -0.042 0.000 0.344 37 F C 0.486 176.269 175.800 -0.029 0.000 1.140 37 F CA -0.643 57.344 58.000 -0.021 0.000 1.256 37 F CB -0.100 38.888 39.000 -0.021 0.000 1.573 37 F HN 0.144 nan 8.300 nan 0.000 0.547 38 N N 2.649 121.347 118.700 -0.004 0.000 2.492 38 N HA 0.345 5.060 4.740 -0.042 0.000 0.262 38 N C -0.163 175.248 175.510 -0.166 0.000 1.202 38 N CA 0.165 53.154 53.050 -0.102 0.000 0.926 38 N CB 1.309 39.733 38.487 -0.105 0.000 1.078 38 N HN 0.467 nan 8.380 nan 0.000 0.454 39 A N 2.099 124.623 122.820 -0.493 0.000 2.386 39 A HA 0.803 5.098 4.320 -0.042 0.000 0.308 39 A C -0.071 177.146 177.584 -0.613 0.000 1.128 39 A CA -0.780 50.868 52.037 -0.649 0.000 0.789 39 A CB 1.652 20.030 19.000 -1.038 0.000 1.325 39 A HN 0.794 nan 8.150 nan 0.000 0.437 40 R N -0.466 119.856 120.500 -0.298 0.000 2.836 40 R HA 0.688 5.002 4.340 -0.042 0.000 0.269 40 R C -0.586 175.876 176.300 0.269 0.000 1.010 40 R CA -0.054 56.066 56.100 0.033 0.000 0.930 40 R CB 0.954 31.260 30.300 0.010 0.000 1.218 40 R HN 0.757 nan 8.270 nan 0.000 0.473 41 T N -0.558 114.208 114.554 0.353 0.000 2.900 41 T HA 0.284 4.609 4.350 -0.042 0.000 0.307 41 T C 0.135 174.981 174.700 0.243 0.000 1.065 41 T CA -0.466 61.847 62.100 0.354 0.000 1.105 41 T CB 1.202 70.154 68.868 0.139 0.000 0.979 41 T HN 0.560 nan 8.240 nan 0.000 0.544 42 S N -0.329 115.539 115.700 0.281 0.000 2.564 42 S HA 0.492 4.936 4.470 -0.042 0.000 0.274 42 S C 0.944 175.625 174.600 0.136 0.000 1.124 42 S CA -0.257 58.035 58.200 0.154 0.000 0.869 42 S CB 1.571 64.838 63.200 0.112 0.000 1.105 42 S HN 0.980 nan 8.310 nan 0.000 0.472 43 S N 2.647 118.391 115.700 0.073 0.000 2.528 43 S HA 0.213 4.658 4.470 -0.042 0.000 0.219 43 S C 0.585 175.202 174.600 0.029 0.000 0.985 43 S CA -0.041 58.192 58.200 0.055 0.000 0.914 43 S CB -0.663 62.556 63.200 0.032 0.000 0.776 43 S HN 0.599 nan 8.310 nan 0.000 0.526 44 I N 2.916 123.496 120.570 0.017 0.000 2.919 44 I HA -0.019 4.126 4.170 -0.042 0.000 0.303 44 I C 1.333 177.458 176.117 0.014 0.000 1.221 44 I CA 0.774 62.076 61.300 0.002 0.000 1.444 44 I CB 0.366 38.363 38.000 -0.004 0.000 1.331 44 I HN 0.203 nan 8.210 nan 0.000 0.572 45 K N 3.751 124.162 120.400 0.017 0.000 2.435 45 K HA 0.230 4.525 4.320 -0.042 0.000 0.199 45 K C 0.995 177.622 176.600 0.045 0.000 1.153 45 K CA 0.109 56.424 56.287 0.046 0.000 0.974 45 K CB 0.459 32.976 32.500 0.029 0.000 0.997 45 K HN 0.800 nan 8.250 nan 0.000 0.547 46 G N 1.617 110.419 108.800 0.003 0.000 2.651 46 G HA2 0.084 4.019 3.960 -0.042 0.000 0.260 46 G HA3 0.084 4.019 3.960 -0.042 0.000 0.260 46 G C -0.610 174.288 174.900 -0.004 0.000 1.216 46 G CA -0.409 44.672 45.100 -0.032 0.000 0.913 46 G HN 0.021 nan 8.290 nan 0.000 0.535 47 K N -0.045 120.334 120.400 -0.034 0.000 2.298 47 K HA 0.340 4.635 4.320 -0.042 0.000 0.280 47 K C 0.073 176.767 176.600 0.156 0.000 1.032 47 K CA -0.007 56.322 56.287 0.070 0.000 0.958 47 K CB 1.199 33.743 32.500 0.074 0.000 0.978 47 K HN 0.457 nan 8.250 nan 0.000 0.472 48 R N 3.592 124.171 120.500 0.132 0.000 2.574 48 R HA 0.310 4.624 4.340 -0.042 0.000 0.288 48 R C -1.312 174.959 176.300 -0.049 0.000 1.004 48 R CA -0.576 55.568 56.100 0.074 0.000 0.895 48 R CB 0.942 31.248 30.300 0.009 0.000 1.191 48 R HN 0.506 nan 8.270 nan 0.000 0.444 49 L N 4.204 125.391 121.223 -0.061 0.000 2.276 49 L HA 0.423 4.737 4.340 -0.042 0.000 0.286 49 L C -0.239 176.591 176.870 -0.067 0.000 1.061 49 L CA -0.604 54.134 54.840 -0.170 0.000 0.807 49 L CB 1.339 43.243 42.059 -0.257 0.000 1.177 49 L HN 0.580 nan 8.230 nan 0.000 0.429 50 N N 4.347 122.888 118.700 -0.266 0.000 2.443 50 N HA 0.299 5.014 4.740 -0.042 0.000 0.269 50 N C -1.147 174.188 175.510 -0.291 0.000 0.985 50 N CA -0.662 52.217 53.050 -0.285 0.000 0.921 50 N CB 2.868 41.044 38.487 -0.519 0.000 1.195 50 N HN 0.292 nan 8.380 nan 0.000 0.492 51 L N 3.690 124.629 121.223 -0.475 0.000 2.261 51 L HA 0.371 4.686 4.340 -0.042 0.000 0.289 51 L C -0.756 175.933 176.870 -0.302 0.000 1.059 51 L CA -0.284 54.209 54.840 -0.579 0.000 0.816 51 L CB 0.386 41.727 42.059 -1.195 0.000 1.191 51 L HN 0.394 nan 8.230 nan 0.000 0.431 52 L N 7.061 128.168 121.223 -0.193 0.000 2.268 52 L HA 0.472 4.786 4.340 -0.042 0.000 0.289 52 L C -0.436 176.334 176.870 -0.166 0.000 1.064 52 L CA -0.610 54.148 54.840 -0.136 0.000 0.824 52 L CB 0.745 42.700 42.059 -0.173 0.000 1.202 52 L HN 0.512 nan 8.230 nan 0.000 0.433 53 V N 1.230 121.069 119.914 -0.125 0.000 2.735 53 V HA 0.491 4.586 4.120 -0.042 0.000 0.310 53 V C -2.324 173.747 176.094 -0.039 0.000 1.061 53 V CA -1.827 60.407 62.300 -0.111 0.000 0.913 53 V CB 1.918 33.670 31.823 -0.119 0.000 1.005 53 V HN 0.274 nan 8.190 nan 0.000 0.428 54 P HA -0.006 nan 4.420 nan 0.000 0.216 54 P C 0.512 177.814 177.300 0.004 0.000 1.150 54 P CA 1.660 64.807 63.100 0.078 0.000 0.837 54 P CB 0.261 32.045 31.700 0.140 0.000 0.786 55 S N -2.321 113.363 115.700 -0.027 0.000 2.578 55 S HA 0.420 4.865 4.470 -0.042 0.000 0.272 55 S C -0.276 174.326 174.600 0.003 0.000 1.145 55 S CA -0.718 57.467 58.200 -0.024 0.000 0.835 55 S CB 0.197 63.336 63.200 -0.102 0.000 1.104 55 S HN 0.008 nan 8.310 nan 0.000 0.458 56 I N -0.130 120.444 120.570 0.008 0.000 4.240 56 I HA 0.501 4.646 4.170 -0.042 0.000 0.331 56 I C -0.195 175.993 176.117 0.118 0.000 1.381 56 I CA -0.645 60.669 61.300 0.024 0.000 1.136 56 I CB -0.155 37.710 38.000 -0.226 0.000 1.137 56 I HN 0.259 nan 8.210 nan 0.000 0.411 57 N N 2.767 121.552 118.700 0.141 0.000 2.345 57 N HA -0.020 4.695 4.740 -0.042 0.000 0.243 57 N C 1.049 176.560 175.510 0.001 0.000 1.246 57 N CA 0.134 53.247 53.050 0.105 0.000 0.863 57 N CB 0.509 39.097 38.487 0.168 0.000 1.096 57 N HN 0.294 nan 8.380 nan 0.000 0.446 58 Q N 1.333 121.093 119.800 -0.068 0.000 2.124 58 Q HA -0.190 4.125 4.340 -0.042 0.000 0.202 58 Q C 1.412 177.236 176.000 -0.292 0.000 0.977 58 Q CA 1.318 57.020 55.803 -0.169 0.000 0.850 58 Q CB -0.180 28.487 28.738 -0.117 0.000 0.901 58 Q HN 0.796 nan 8.270 nan 0.000 0.429 59 E N -0.422 119.627 120.200 -0.251 0.000 2.171 59 E HA -0.227 4.098 4.350 -0.042 0.000 0.197 59 E C 0.770 177.213 176.600 -0.261 0.000 0.997 59 E CA 1.616 57.855 56.400 -0.269 0.000 0.810 59 E CB -0.418 29.026 29.700 -0.428 0.000 0.738 59 E HN 0.613 nan 8.360 nan 0.000 0.467 60 H N -0.690 118.356 119.070 -0.040 0.000 2.652 60 H HA 0.236 4.766 4.556 -0.043 0.000 0.274 60 H C 0.377 175.618 175.328 -0.145 0.000 1.021 60 H CA -0.199 55.863 56.048 0.023 0.000 1.187 60 H CB 0.377 30.169 29.762 0.050 0.000 1.505 60 H HN 0.042 nan 8.280 nan 0.000 0.530 61 M N 1.622 120.983 119.600 -0.398 0.000 3.705 61 M HA 0.136 4.591 4.480 -0.042 0.000 0.191 61 M C -1.389 174.514 176.300 -0.663 0.000 1.570 61 M CA 0.129 55.179 55.300 -0.416 0.000 1.714 61 M CB -1.291 31.091 32.600 -0.363 0.000 1.148 61 M HN 0.085 nan 8.290 nan 0.000 0.547 62 F N -1.570 118.435 119.950 0.092 0.000 3.180 62 F HA 0.716 5.219 4.527 -0.040 0.000 0.181 62 F C 1.831 177.692 175.800 0.101 0.000 1.611 62 F CA -0.188 57.859 58.000 0.079 0.000 0.961 62 F CB -0.965 38.075 39.000 0.066 0.000 1.911 62 F HN 0.238 nan 8.300 nan 0.000 0.253 63 G N 0.488 109.504 108.800 0.360 0.000 3.025 63 G HA2 -0.278 3.657 3.960 -0.042 0.000 0.529 63 G HA3 -0.278 3.657 3.960 -0.042 0.000 0.529 63 G C 1.290 176.331 174.900 0.234 0.000 0.974 63 G CA 1.224 46.474 45.100 0.250 0.000 0.795 63 G HN 1.154 nan 8.290 nan 0.000 0.992 64 G N -1.094 107.831 108.800 0.208 0.000 3.020 64 G HA2 0.392 4.327 3.960 -0.042 0.000 0.217 64 G HA3 0.392 4.327 3.960 -0.042 0.000 0.217 64 G C 1.681 176.676 174.900 0.160 0.000 1.144 64 G CA 0.655 45.882 45.100 0.212 0.000 0.760 64 G HN 0.543 nan 8.290 nan 0.000 0.548 65 I N 2.018 122.667 120.570 0.132 0.000 2.286 65 I HA -0.211 3.934 4.170 -0.042 0.000 0.248 65 I C 3.064 179.232 176.117 0.085 0.000 1.115 65 I CA 1.598 62.951 61.300 0.088 0.000 1.392 65 I CB 0.046 38.095 38.000 0.082 0.000 1.065 65 I HN 0.324 nan 8.210 nan 0.000 0.418 66 S N -0.512 115.245 115.700 0.096 0.000 2.395 66 S HA -0.115 4.330 4.470 -0.042 0.000 0.225 66 S C 1.948 176.603 174.600 0.092 0.000 1.027 66 S CA 1.337 59.585 58.200 0.080 0.000 0.965 66 S CB -0.763 62.474 63.200 0.063 0.000 0.812 66 S HN 0.336 nan 8.310 nan 0.000 0.482 67 T N 2.837 117.468 114.554 0.129 0.000 2.746 67 T HA 0.107 4.432 4.350 -0.042 0.000 0.267 67 T C 2.228 176.958 174.700 0.050 0.000 1.039 67 T CA 1.340 63.520 62.100 0.135 0.000 1.142 67 T CB -0.804 68.221 68.868 0.262 0.000 0.866 67 T HN 0.612 nan 8.240 nan 0.000 0.444 68 A N 1.315 124.182 122.820 0.078 0.000 1.902 68 A HA 0.033 4.328 4.320 -0.042 0.000 0.217 68 A C 2.306 179.922 177.584 0.053 0.000 1.181 68 A CA 1.159 53.225 52.037 0.048 0.000 0.623 68 A CB -0.868 18.159 19.000 0.045 0.000 0.818 68 A HN 0.471 nan 8.150 nan 0.000 0.443 69 L N -1.043 120.227 121.223 0.078 0.000 2.141 69 L HA -0.166 4.149 4.340 -0.042 0.000 0.209 69 L C 2.561 179.499 176.870 0.113 0.000 1.094 69 L CA 1.654 56.583 54.840 0.148 0.000 0.763 69 L CB -0.310 41.850 42.059 0.169 0.000 0.908 69 L HN 0.327 nan 8.230 nan 0.000 0.437 70 K N 0.811 121.223 120.400 0.020 0.000 2.057 70 K HA -0.168 4.126 4.320 -0.042 0.000 0.206 70 K C 1.991 178.424 176.600 -0.279 0.000 1.050 70 K CA 1.413 57.669 56.287 -0.052 0.000 0.935 70 K CB -0.344 32.167 32.500 0.019 0.000 0.715 70 K HN 0.163 nan 8.250 nan 0.000 0.439 71 L N -0.441 120.509 121.223 -0.455 0.000 2.109 71 L HA -0.038 4.277 4.340 -0.042 0.000 0.207 71 L C 1.994 178.701 176.870 -0.271 0.000 1.086 71 L CA 1.016 55.385 54.840 -0.786 0.000 0.760 71 L CB -0.287 41.360 42.059 -0.686 0.000 0.910 71 L HN 0.212 nan 8.230 nan 0.000 0.437 72 F N 0.834 120.718 119.950 -0.109 0.000 2.293 72 F HA -0.202 4.300 4.527 -0.043 0.000 0.300 72 F C 2.339 178.207 175.800 0.113 0.000 1.086 72 F CA 1.636 59.708 58.000 0.120 0.000 1.375 72 F CB -0.159 38.885 39.000 0.074 0.000 1.045 72 F HN 0.179 nan 8.300 nan 0.000 0.516 73 E N -0.580 119.604 120.200 -0.026 0.000 2.204 73 E HA -0.196 4.129 4.350 -0.042 0.000 0.194 73 E C 2.089 178.593 176.600 -0.160 0.000 0.989 73 E CA 0.745 57.096 56.400 -0.083 0.000 0.824 73 E CB 0.029 29.718 29.700 -0.019 0.000 0.756 73 E HN 0.446 nan 8.360 nan 0.000 0.477 74 Q N -0.343 119.300 119.800 -0.263 0.000 2.119 74 Q HA -0.090 4.225 4.340 -0.042 0.000 0.201 74 Q C 0.260 176.065 176.000 -0.324 0.000 0.972 74 Q CA 0.666 56.267 55.803 -0.337 0.000 0.847 74 Q CB -0.179 28.235 28.738 -0.540 0.000 0.903 74 Q HN 0.225 nan 8.270 nan 0.000 0.433 75 F N 2.145 121.950 119.950 -0.242 0.000 2.607 75 F HA -0.082 4.419 4.527 -0.043 0.000 0.374 75 F C 0.981 176.718 175.800 -0.104 0.000 1.104 75 F CA -0.304 57.581 58.000 -0.191 0.000 1.296 75 F CB 0.250 39.069 39.000 -0.302 0.000 1.085 75 F HN -0.098 nan 8.300 nan 0.000 0.584 76 D N 3.015 123.549 120.400 0.224 0.000 2.349 76 D HA -0.077 4.538 4.640 -0.042 0.000 0.266 76 D C 0.976 177.369 176.300 0.156 0.000 1.293 76 D CA 0.204 54.290 54.000 0.144 0.000 0.926 76 D CB 0.085 40.964 40.800 0.132 0.000 1.090 76 D HN 0.409 nan 8.370 nan 0.000 0.502 77 N N 3.162 121.891 118.700 0.048 0.000 2.573 77 N HA -0.103 4.612 4.740 -0.042 0.000 0.187 77 N C 1.303 176.813 175.510 0.001 0.000 1.107 77 N CA 1.040 54.101 53.050 0.018 0.000 0.918 77 N CB 0.108 38.570 38.487 -0.042 0.000 0.966 77 N HN 0.417 nan 8.380 nan 0.000 0.448 78 A N -0.586 122.227 122.820 -0.011 0.000 1.975 78 A HA 0.330 4.624 4.320 -0.042 0.000 0.215 78 A C 2.020 179.543 177.584 -0.100 0.000 1.170 78 A CA 1.194 53.203 52.037 -0.048 0.000 0.656 78 A CB -0.382 18.591 19.000 -0.045 0.000 0.821 78 A HN 0.321 nan 8.150 nan 0.000 0.449 79 A N -2.027 120.707 122.820 -0.143 0.000 2.303 79 A HA 0.595 4.889 4.320 -0.042 0.000 0.217 79 A C -0.050 177.118 177.584 -0.693 0.000 1.205 79 A CA 0.061 51.851 52.037 -0.412 0.000 0.875 79 A CB 0.117 18.820 19.000 -0.495 0.000 0.910 79 A HN 0.296 nan 8.150 nan 0.000 0.501 80 F N -0.853 119.072 119.950 -0.041 0.000 2.574 80 F HA 0.628 5.130 4.527 -0.041 0.000 0.313 80 F C 0.374 176.143 175.800 -0.052 0.000 1.130 80 F CA -1.160 56.809 58.000 -0.053 0.000 0.936 80 F CB 1.539 40.499 39.000 -0.067 0.000 1.219 80 F HN 0.078 nan 8.300 nan 0.000 0.445 81 A N 3.221 126.130 122.820 0.149 0.000 2.386 81 A HA 0.671 4.966 4.320 -0.042 0.000 0.248 81 A C -0.440 177.218 177.584 0.123 0.000 1.082 81 A CA -0.435 51.659 52.037 0.095 0.000 0.789 81 A CB 0.419 19.459 19.000 0.067 0.000 1.025 81 A HN 0.748 nan 8.150 nan 0.000 0.490 82 K N 0.832 121.311 120.400 0.133 0.000 2.426 82 K HA 0.459 4.754 4.320 -0.042 0.000 0.254 82 K C -0.725 176.092 176.600 0.362 0.000 0.936 82 K CA -0.442 56.011 56.287 0.275 0.000 0.801 82 K CB 2.409 35.049 32.500 0.234 0.000 1.139 82 K HN 0.738 nan 8.250 nan 0.000 0.424 83 R N 4.338 125.025 120.500 0.311 0.000 2.513 83 R HA 0.437 4.752 4.340 -0.042 0.000 0.301 83 R C -1.130 175.215 176.300 0.074 0.000 0.968 83 R CA -0.529 55.695 56.100 0.207 0.000 0.872 83 R CB 0.943 31.292 30.300 0.081 0.000 1.177 83 R HN 0.592 nan 8.270 nan 0.000 0.444 84 I N 6.253 126.834 120.570 0.018 0.000 2.321 84 I HA 0.309 4.454 4.170 -0.042 0.000 0.291 84 I C -0.146 175.901 176.117 -0.116 0.000 0.998 84 I CA -0.671 60.519 61.300 -0.183 0.000 1.227 84 I CB 1.590 39.383 38.000 -0.345 0.000 1.368 84 I HN 0.491 nan 8.210 nan 0.000 0.466 85 I N 7.277 127.798 120.570 -0.082 0.000 2.330 85 I HA 0.305 4.450 4.170 -0.042 0.000 0.289 85 I C -0.324 175.823 176.117 0.050 0.000 1.001 85 I CA -0.554 60.763 61.300 0.027 0.000 1.193 85 I CB 1.111 39.197 38.000 0.144 0.000 1.345 85 I HN 0.321 nan 8.210 nan 0.000 0.461 86 L N 6.033 127.291 121.223 0.058 0.000 2.281 86 L HA 0.284 4.599 4.340 -0.042 0.000 0.285 86 L C 1.324 178.279 176.870 0.142 0.000 1.074 86 L CA -0.227 54.650 54.840 0.061 0.000 0.817 86 L CB 0.933 43.015 42.059 0.039 0.000 1.168 86 L HN 0.697 nan 8.230 nan 0.000 0.434 87 T N -3.447 111.201 114.554 0.157 0.000 3.022 87 T HA 0.111 4.436 4.350 -0.042 0.000 0.250 87 T C 0.687 175.463 174.700 0.127 0.000 1.060 87 T CA 0.096 62.334 62.100 0.229 0.000 1.013 87 T CB 0.333 69.417 68.868 0.359 0.000 0.982 87 T HN 0.576 nan 8.240 nan 0.000 0.508 88 D N 0.840 121.289 120.400 0.081 0.000 2.331 88 D HA 0.366 4.981 4.640 -0.042 0.000 0.300 88 D C 0.347 176.631 176.300 -0.026 0.000 1.090 88 D CA 0.126 54.135 54.000 0.015 0.000 0.905 88 D CB 1.131 41.958 40.800 0.045 0.000 1.600 88 D HN 0.476 nan 8.370 nan 0.000 0.511 89 A N 1.641 124.448 122.820 -0.021 0.000 2.359 89 A HA 0.537 4.832 4.320 -0.042 0.000 0.303 89 A C 0.004 177.612 177.584 0.040 0.000 1.066 89 A CA -0.505 51.528 52.037 -0.007 0.000 0.730 89 A CB 1.129 20.092 19.000 -0.061 0.000 1.211 89 A HN -0.012 nan 8.150 nan 0.000 0.439 90 T N 1.142 115.731 114.554 0.057 0.000 2.910 90 T HA 0.650 4.975 4.350 -0.042 0.000 0.293 90 T C -2.479 172.262 174.700 0.069 0.000 1.015 90 T CA -1.385 60.766 62.100 0.085 0.000 1.094 90 T CB 0.741 69.665 68.868 0.094 0.000 0.968 90 T HN 0.346 nan 8.240 nan 0.000 0.521 91 P HA 0.369 nan 4.420 nan 0.000 0.278 91 P C -0.845 176.423 177.300 -0.052 0.000 1.258 91 P CA -0.785 62.306 63.100 -0.013 0.000 0.811 91 P CB 0.503 32.155 31.700 -0.081 0.000 1.063 92 N N -0.806 117.864 118.700 -0.050 0.000 2.404 92 N HA 0.410 5.124 4.740 -0.042 0.000 0.297 92 N C -2.315 173.145 175.510 -0.084 0.000 1.163 92 N CA -2.121 50.893 53.050 -0.061 0.000 0.864 92 N CB -0.440 38.030 38.487 -0.029 0.000 1.247 92 N HN 0.028 nan 8.380 nan 0.000 0.510 93 P HA -0.299 nan 4.420 nan 0.000 0.220 93 P C 1.077 178.346 177.300 -0.052 0.000 1.155 93 P CA 1.800 64.852 63.100 -0.081 0.000 0.880 93 P CB 0.179 31.847 31.700 -0.052 0.000 0.790 94 K N 0.141 120.519 120.400 -0.036 0.000 2.009 94 K HA -0.176 4.119 4.320 -0.042 0.000 0.210 94 K C 1.727 178.321 176.600 -0.010 0.000 1.049 94 K CA 1.944 58.218 56.287 -0.023 0.000 0.929 94 K CB -1.249 31.238 32.500 -0.022 0.000 0.714 94 K HN 0.008 nan 8.250 nan 0.000 0.440 95 D N 0.381 120.778 120.400 -0.005 0.000 2.158 95 D HA -0.172 4.443 4.640 -0.042 0.000 0.197 95 D C 1.817 178.186 176.300 0.115 0.000 0.995 95 D CA 1.283 55.307 54.000 0.040 0.000 0.846 95 D CB -0.086 40.734 40.800 0.034 0.000 0.941 95 D HN 0.272 nan 8.370 nan 0.000 0.456 96 L N 0.838 122.092 121.223 0.052 0.000 2.465 96 L HA -0.101 4.213 4.340 -0.042 0.000 0.224 96 L C 2.332 179.281 176.870 0.131 0.000 1.145 96 L CA 0.399 55.303 54.840 0.107 0.000 0.834 96 L CB -0.232 41.785 42.059 -0.070 0.000 0.944 96 L HN -0.054 nan 8.230 nan 0.000 0.451 97 Q N -0.305 119.527 119.800 0.054 0.000 2.291 97 Q HA -0.113 4.202 4.340 -0.042 0.000 0.206 97 Q C 2.153 178.137 176.000 -0.026 0.000 0.976 97 Q CA 1.178 56.989 55.803 0.015 0.000 0.875 97 Q CB -0.039 28.692 28.738 -0.011 0.000 0.927 97 Q HN 0.452 nan 8.270 nan 0.000 0.450 98 S N -0.262 115.388 115.700 -0.082 0.000 2.562 98 S HA 0.072 4.516 4.470 -0.042 0.000 0.221 98 S C 0.192 174.409 174.600 -0.639 0.000 0.975 98 S CA 0.181 58.160 58.200 -0.368 0.000 0.918 98 S CB 0.070 62.962 63.200 -0.513 0.000 0.772 98 S HN 0.227 nan 8.310 nan 0.000 0.531 99 F N 1.053 121.028 119.950 0.042 0.000 2.623 99 F HA 0.414 4.915 4.527 -0.043 0.000 0.361 99 F C 1.040 176.958 175.800 0.197 0.000 1.469 99 F CA -0.813 57.271 58.000 0.139 0.000 1.126 99 F CB 0.354 39.348 39.000 -0.010 0.000 1.221 99 F HN -0.125 nan 8.300 nan 0.000 0.536 100 K N 0.025 120.550 120.400 0.208 0.000 2.148 100 K HA -0.110 4.185 4.320 -0.042 0.000 0.204 100 K C 1.914 178.593 176.600 0.132 0.000 1.050 100 K CA 1.571 57.939 56.287 0.136 0.000 0.942 100 K CB -0.026 32.508 32.500 0.056 0.000 0.724 100 K HN 0.399 nan 8.250 nan 0.000 0.446 101 S N 0.090 115.882 115.700 0.153 0.000 2.607 101 S HA 0.036 4.481 4.470 -0.042 0.000 0.224 101 S C 0.347 174.908 174.600 -0.065 0.000 0.969 101 S CA -0.057 58.153 58.200 0.017 0.000 0.927 101 S CB -0.229 62.944 63.200 -0.046 0.000 0.772 101 S HN 0.001 nan 8.310 nan 0.000 0.533 102 F N 1.980 121.978 119.950 0.081 0.000 2.408 102 F HA 0.551 5.053 4.527 -0.042 0.000 0.344 102 F C 0.483 176.289 175.800 0.011 0.000 1.112 102 F CA -1.082 56.962 58.000 0.073 0.000 1.096 102 F CB 1.128 40.218 39.000 0.151 0.000 1.129 102 F HN -0.182 nan 8.300 nan 0.000 0.486 103 K N 3.390 123.818 120.400 0.046 0.000 2.316 103 K HA 0.098 4.393 4.320 -0.042 0.000 0.289 103 K C -1.235 175.427 176.600 0.103 0.000 1.070 103 K CA -0.168 56.057 56.287 -0.104 0.000 0.928 103 K CB -0.065 32.051 32.500 -0.641 0.000 1.039 103 K HN 0.446 nan 8.250 nan 0.000 0.480 104 Y N 4.380 124.685 120.300 0.008 0.000 2.486 104 Y HA 0.319 4.843 4.550 -0.043 0.000 0.348 104 Y C -0.702 175.227 175.900 0.048 0.000 1.000 104 Y CA -0.299 57.822 58.100 0.035 0.000 1.253 104 Y CB 0.422 38.897 38.460 0.026 0.000 1.140 104 Y HN 0.248 nan 8.280 nan 0.000 0.526 105 V N 7.074 126.814 119.914 -0.290 0.000 2.823 105 V HA 0.369 4.463 4.120 -0.042 0.000 0.312 105 V C -0.148 175.774 176.094 -0.287 0.000 1.072 105 V CA -1.300 60.902 62.300 -0.163 0.000 0.937 105 V CB 1.926 33.768 31.823 0.031 0.000 1.013 105 V HN 0.678 nan 8.190 nan 0.000 0.430 106 M N 3.664 123.165 119.600 -0.166 0.000 2.255 106 M HA 0.318 4.773 4.480 -0.042 0.000 0.336 106 M C -1.540 174.692 176.300 -0.113 0.000 1.135 106 M CA -2.309 52.908 55.300 -0.138 0.000 1.145 106 M CB 0.711 33.275 32.600 -0.061 0.000 1.473 106 M HN 0.296 nan 8.290 nan 0.000 0.462 107 P HA -0.152 nan 4.420 nan 0.000 0.217 107 P C 0.565 177.792 177.300 -0.121 0.000 1.148 107 P CA 1.399 64.398 63.100 -0.169 0.000 0.828 107 P CB 0.242 31.874 31.700 -0.113 0.000 0.783 108 E N -0.665 119.498 120.200 -0.063 0.000 2.358 108 E HA -0.037 4.288 4.350 -0.042 0.000 0.195 108 E C 0.506 177.083 176.600 -0.039 0.000 1.010 108 E CA 0.558 56.933 56.400 -0.042 0.000 0.856 108 E CB -0.406 29.284 29.700 -0.018 0.000 0.795 108 E HN 0.490 nan 8.360 nan 0.000 0.504 109 E N 0.331 120.506 120.200 -0.041 0.000 2.314 109 E HA 0.216 4.540 4.350 -0.042 0.000 0.262 109 E C -0.378 176.196 176.600 -0.044 0.000 1.093 109 E CA -0.225 56.157 56.400 -0.030 0.000 0.908 109 E CB 0.662 30.358 29.700 -0.007 0.000 1.091 109 E HN -0.157 nan 8.360 nan 0.000 0.425 110 D N 1.101 121.473 120.400 -0.048 0.000 2.945 110 D HA 0.078 4.693 4.640 -0.042 0.000 0.340 110 D C -1.048 175.192 176.300 -0.101 0.000 1.240 110 D CA -0.395 53.571 54.000 -0.058 0.000 0.749 110 D CB -0.019 40.758 40.800 -0.038 0.000 1.217 110 D HN 0.122 nan 8.370 nan 0.000 0.514 111 K N 0.362 120.675 120.400 -0.145 0.000 2.154 111 K HA 0.213 4.508 4.320 -0.042 0.000 0.264 111 K C 0.217 176.619 176.600 -0.330 0.000 1.008 111 K CA -0.473 55.602 56.287 -0.354 0.000 0.937 111 K CB 1.121 33.242 32.500 -0.631 0.000 1.002 111 K HN 0.044 nan 8.250 nan 0.000 0.469 112 D N 1.811 121.961 120.400 -0.416 0.000 3.163 112 D HA 0.157 4.772 4.640 -0.042 0.000 0.284 112 D C -0.710 175.468 176.300 -0.203 0.000 1.368 112 D CA -0.472 53.391 54.000 -0.229 0.000 0.895 112 D CB -0.534 40.178 40.800 -0.146 0.000 1.061 112 D HN 0.157 nan 8.370 nan 0.000 0.496 113 F N 0.344 120.292 119.950 -0.004 0.000 2.485 113 F HA 0.307 4.809 4.527 -0.042 0.000 0.327 113 F C 1.896 177.685 175.800 -0.018 0.000 1.203 113 F CA -0.481 57.513 58.000 -0.010 0.000 1.295 113 F CB 0.553 39.552 39.000 -0.002 0.000 1.191 113 F HN 0.102 nan 8.300 nan 0.000 0.588 114 A N 1.642 124.571 122.820 0.181 0.000 1.975 114 A HA 0.235 4.530 4.320 -0.042 0.000 0.215 114 A C 0.395 177.983 177.584 0.007 0.000 1.170 114 A CA 0.801 52.873 52.037 0.058 0.000 0.656 114 A CB -0.334 18.671 19.000 0.009 0.000 0.821 114 A HN 0.524 nan 8.150 nan 0.000 0.449 115 L N -0.462 120.733 121.223 -0.046 0.000 2.385 115 L HA 0.576 4.891 4.340 -0.042 0.000 0.273 115 L C -0.667 176.224 176.870 0.035 0.000 0.990 115 L CA -0.387 54.318 54.840 -0.224 0.000 0.821 115 L CB 1.986 43.539 42.059 -0.844 0.000 1.279 115 L HN 0.339 nan 8.230 nan 0.000 0.412 116 Q N 3.068 123.081 119.800 0.354 0.000 2.320 116 Q HA 0.605 4.920 4.340 -0.042 0.000 0.272 116 Q C -1.859 174.360 176.000 0.364 0.000 1.023 116 Q CA -0.508 55.503 55.803 0.347 0.000 0.855 116 Q CB 3.242 32.135 28.738 0.258 0.000 1.367 116 Q HN 0.597 nan 8.270 nan 0.000 0.406 117 I N 3.160 123.859 120.570 0.215 0.000 2.436 117 I HA 0.471 4.616 4.170 -0.042 0.000 0.289 117 I C -0.919 175.142 176.117 -0.094 0.000 1.010 117 I CA -0.979 60.349 61.300 0.047 0.000 1.098 117 I CB 2.028 40.059 38.000 0.052 0.000 1.266 117 I HN 0.305 nan 8.210 nan 0.000 0.434 118 V N 7.897 127.745 119.914 -0.109 0.000 2.444 118 V HA 0.388 4.483 4.120 -0.042 0.000 0.294 118 V C -2.311 173.727 176.094 -0.095 0.000 1.022 118 V CA -1.761 60.433 62.300 -0.177 0.000 0.850 118 V CB 1.909 33.649 31.823 -0.140 0.000 0.992 118 V HN 0.539 nan 8.190 nan 0.000 0.426 119 P HA 0.283 nan 4.420 nan 0.000 0.282 119 P C -0.744 176.644 177.300 0.148 0.000 1.262 119 P CA -0.063 63.062 63.100 0.042 0.000 0.773 119 P CB 0.786 32.526 31.700 0.067 0.000 0.879 120 F N 4.026 123.932 119.950 -0.074 0.000 2.605 120 F HA 0.141 4.643 4.527 -0.043 0.000 0.391 120 F C 1.019 176.730 175.800 -0.149 0.000 1.429 120 F CA -0.661 57.251 58.000 -0.146 0.000 1.138 120 F CB -0.145 38.731 39.000 -0.206 0.000 1.198 120 F HN 0.142 nan 8.300 nan 0.000 0.516 121 N N -0.848 117.795 118.700 -0.095 0.000 2.368 121 N HA -0.035 4.680 4.740 -0.042 0.000 0.176 121 N C 0.150 175.528 175.510 -0.221 0.000 1.021 121 N CA 0.578 53.543 53.050 -0.141 0.000 0.888 121 N CB -0.198 38.260 38.487 -0.050 0.000 0.995 121 N HN 0.218 nan 8.380 nan 0.000 0.437 122 D N 0.568 120.851 120.400 -0.194 0.000 2.479 122 D HA 0.237 4.852 4.640 -0.042 0.000 0.218 122 D C 0.374 176.496 176.300 -0.297 0.000 1.131 122 D CA -0.244 53.648 54.000 -0.181 0.000 0.916 122 D CB 0.480 41.231 40.800 -0.081 0.000 1.022 122 D HN 0.129 nan 8.370 nan 0.000 0.515 123 R N 2.260 122.504 120.500 -0.426 0.000 2.282 123 R HA 0.019 4.333 4.340 -0.042 0.000 0.195 123 R C 0.278 176.393 176.300 -0.307 0.000 0.909 123 R CA -0.432 55.265 56.100 -0.670 0.000 1.039 123 R CB 0.278 29.946 30.300 -1.053 0.000 1.015 123 R HN 0.395 nan 8.270 nan 0.000 0.513 124 Y N 2.947 123.099 120.300 -0.247 0.000 2.802 124 Y HA -0.209 4.315 4.550 -0.042 0.000 0.333 124 Y C 0.528 176.364 175.900 -0.106 0.000 1.244 124 Y CA 0.555 58.562 58.100 -0.154 0.000 1.558 124 Y CB -0.020 38.369 38.460 -0.117 0.000 1.233 124 Y HN 0.191 nan 8.280 nan 0.000 0.547 125 N N 2.379 120.693 118.700 -0.643 0.000 2.708 125 N HA -0.277 4.438 4.740 -0.042 0.000 0.251 125 N C -1.089 174.323 175.510 -0.163 0.000 1.123 125 N CA 1.415 54.218 53.050 -0.411 0.000 0.739 125 N CB -0.381 37.915 38.487 -0.319 0.000 1.113 125 N HN 0.706 nan 8.380 nan 0.000 0.561 126 R N -1.183 119.247 120.500 -0.116 0.000 2.888 126 R HA 0.765 5.080 4.340 -0.042 0.000 0.266 126 R C -0.190 176.169 176.300 0.098 0.000 1.020 126 R CA -0.280 55.828 56.100 0.012 0.000 0.963 126 R CB 1.866 32.217 30.300 0.085 0.000 1.197 126 R HN 0.217 nan 8.270 nan 0.000 0.481 127 T N -1.990 112.628 114.554 0.106 0.000 2.843 127 T HA 0.604 4.929 4.350 -0.042 0.000 0.302 127 T C -0.597 173.945 174.700 -0.264 0.000 1.232 127 T CA -0.757 61.350 62.100 0.012 0.000 1.009 127 T CB 1.272 70.091 68.868 -0.081 0.000 1.254 127 T HN 0.361 nan 8.240 nan 0.000 0.504 128 I N 2.310 122.601 120.570 -0.465 0.000 2.509 128 I HA 0.433 4.578 4.170 -0.042 0.000 0.293 128 I C -2.315 173.660 176.117 -0.237 0.000 1.020 128 I CA -3.010 57.980 61.300 -0.516 0.000 1.088 128 I CB 3.000 40.500 38.000 -0.833 0.000 1.267 128 I HN 0.503 nan 8.210 nan 0.000 0.430 129 P HA 0.068 nan 4.420 nan 0.000 0.269 129 P C -0.720 176.609 177.300 0.049 0.000 1.252 129 P CA 0.054 63.142 63.100 -0.020 0.000 0.780 129 P CB 0.534 32.223 31.700 -0.019 0.000 0.829 130 V N 4.326 124.335 119.914 0.158 0.000 2.347 130 V HA 0.494 4.589 4.120 -0.042 0.000 0.280 130 V C 0.823 177.128 176.094 0.352 0.000 1.021 130 V CA -0.740 61.731 62.300 0.285 0.000 0.847 130 V CB 1.128 33.198 31.823 0.411 0.000 0.990 130 V HN 0.630 nan 8.190 nan 0.000 0.444 131 A N 4.158 127.070 122.820 0.153 0.000 2.271 131 A HA 0.438 4.732 4.320 -0.042 0.000 0.288 131 A C 1.407 178.817 177.584 -0.290 0.000 1.094 131 A CA -0.311 51.727 52.037 0.001 0.000 0.828 131 A CB 0.398 19.385 19.000 -0.022 0.000 1.091 131 A HN 0.887 nan 8.150 nan 0.000 0.493 132 K N -0.442 119.492 120.400 -0.777 0.000 2.089 132 K HA -0.223 4.072 4.320 -0.042 0.000 0.210 132 K C 0.441 176.619 176.600 -0.703 0.000 1.048 132 K CA 2.320 57.880 56.287 -1.212 0.000 0.926 132 K CB -0.245 31.609 32.500 -1.077 0.000 0.714 132 K HN 0.866 nan 8.250 nan 0.000 0.448 133 H N -0.009 118.935 119.070 -0.210 0.000 2.469 133 H HA 0.195 4.726 4.556 -0.042 0.000 0.286 133 H C -0.987 174.293 175.328 -0.079 0.000 1.106 133 H CA -0.646 55.342 56.048 -0.100 0.000 1.055 133 H CB 0.404 30.127 29.762 -0.064 0.000 1.618 133 H HN 0.075 nan 8.280 nan 0.000 0.559 134 D N 1.574 121.951 120.400 -0.040 0.000 2.371 134 D HA 0.035 4.650 4.640 -0.042 0.000 0.256 134 D C 0.064 176.226 176.300 -0.229 0.000 1.193 134 D CA 0.167 54.064 54.000 -0.171 0.000 0.881 134 D CB 0.765 41.432 40.800 -0.222 0.000 1.143 134 D HN 0.252 nan 8.370 nan 0.000 0.473 135 I N 3.535 123.927 120.570 -0.296 0.000 2.377 135 I HA 0.296 4.441 4.170 -0.042 0.000 0.293 135 I C 0.074 175.939 176.117 -0.421 0.000 0.987 135 I CA -0.629 60.539 61.300 -0.221 0.000 1.185 135 I CB 0.604 38.511 38.000 -0.154 0.000 1.341 135 I HN 0.105 nan 8.210 nan 0.000 0.455 136 F N 5.754 125.652 119.950 -0.087 0.000 2.421 136 F HA 0.527 5.029 4.527 -0.043 0.000 0.337 136 F C 0.460 176.166 175.800 -0.157 0.000 1.105 136 F CA -0.538 57.383 58.000 -0.132 0.000 1.049 136 F CB 1.401 40.314 39.000 -0.145 0.000 1.139 136 F HN 0.165 nan 8.300 nan 0.000 0.479 137 I N 3.313 123.865 120.570 -0.031 0.000 2.382 137 I HA 0.533 4.677 4.170 -0.042 0.000 0.285 137 I C -0.187 175.869 176.117 -0.103 0.000 1.007 137 I CA -0.674 60.582 61.300 -0.073 0.000 1.142 137 I CB 1.246 39.177 38.000 -0.115 0.000 1.289 137 I HN 0.659 nan 8.210 nan 0.000 0.453 138 A N 4.395 127.140 122.820 -0.126 0.000 2.282 138 A HA 0.802 5.097 4.320 -0.042 0.000 0.319 138 A C 0.626 178.154 177.584 -0.093 0.000 1.121 138 A CA -0.032 51.868 52.037 -0.229 0.000 0.836 138 A CB 0.978 19.676 19.000 -0.503 0.000 1.146 138 A HN 0.803 nan 8.150 nan 0.000 0.494 139 T N -1.132 113.338 114.554 -0.140 0.000 3.364 139 T HA 0.576 4.901 4.350 -0.042 0.000 0.179 139 T C 1.029 175.697 174.700 -0.054 0.000 0.939 139 T CA 0.604 62.684 62.100 -0.033 0.000 1.094 139 T CB -0.884 67.934 68.868 -0.083 0.000 1.532 139 T HN 1.614 nan 8.240 nan 0.000 0.346 140 A N 2.495 125.106 122.820 -0.348 0.000 2.483 140 A HA 0.357 4.652 4.320 -0.042 0.000 0.238 140 A C 1.386 178.609 177.584 -0.602 0.000 1.070 140 A CA 0.014 51.666 52.037 -0.642 0.000 0.770 140 A CB -0.446 17.624 19.000 -1.550 0.000 1.008 140 A HN 0.833 nan 8.150 nan 0.000 0.497 141 W N 1.743 122.865 121.300 -0.298 0.000 2.342 141 W HA -0.240 4.394 4.660 -0.044 0.000 0.297 141 W C 1.342 177.814 176.519 -0.079 0.000 1.213 141 W CA 1.496 58.803 57.345 -0.063 0.000 1.251 141 W CB -1.024 28.448 29.460 0.019 0.000 1.136 141 W HN 0.932 nan 8.180 nan 0.000 0.526 142 W N 3.222 123.898 121.300 -1.040 0.000 2.519 142 W HA 0.014 4.647 4.660 -0.044 0.000 0.266 142 W C 2.389 178.638 176.519 -0.450 0.000 1.253 142 W CA 2.547 59.270 57.345 -1.036 0.000 1.274 142 W CB -1.486 27.166 29.460 -1.346 0.000 1.114 142 W HN -0.103 nan 8.180 nan 0.000 0.596 143 T N -1.427 112.719 114.554 -0.681 0.000 2.857 143 T HA 0.070 4.395 4.350 -0.042 0.000 0.266 143 T C 1.977 176.392 174.700 -0.475 0.000 1.048 143 T CA 1.548 63.340 62.100 -0.513 0.000 1.139 143 T CB -0.750 67.810 68.868 -0.514 0.000 0.874 143 T HN 0.227 nan 8.240 nan 0.000 0.455 144 A N 0.278 122.805 122.820 -0.488 0.000 1.898 144 A HA 0.055 4.350 4.320 -0.042 0.000 0.216 144 A C 2.153 179.519 177.584 -0.364 0.000 1.181 144 A CA 1.367 53.050 52.037 -0.590 0.000 0.620 144 A CB -1.324 17.045 19.000 -1.052 0.000 0.819 144 A HN 0.603 nan 8.150 nan 0.000 0.442 145 Y N 0.695 120.838 120.300 -0.262 0.000 2.114 145 Y HA -0.230 4.295 4.550 -0.042 0.000 0.282 145 Y C 2.668 178.439 175.900 -0.216 0.000 1.165 145 Y CA 1.747 59.772 58.100 -0.124 0.000 1.148 145 Y CB -0.380 38.118 38.460 0.064 0.000 0.972 145 Y HN 0.323 nan 8.280 nan 0.000 0.504 146 A N 0.083 122.827 122.820 -0.127 0.000 1.872 146 A HA -0.056 4.238 4.320 -0.042 0.000 0.214 146 A C 2.419 179.703 177.584 -0.501 0.000 1.187 146 A CA 1.654 53.503 52.037 -0.312 0.000 0.614 146 A CB -1.534 17.086 19.000 -0.633 0.000 0.826 146 A HN 0.589 nan 8.150 nan 0.000 0.442 147 A N -0.383 122.078 122.820 -0.598 0.000 1.892 147 A HA -0.295 4.000 4.320 -0.042 0.000 0.218 147 A C 2.104 179.384 177.584 -0.506 0.000 1.188 147 A CA 1.944 53.591 52.037 -0.650 0.000 0.631 147 A CB -0.738 17.951 19.000 -0.518 0.000 0.822 147 A HN 0.663 nan 8.150 nan 0.000 0.447 148 Q N -1.194 118.299 119.800 -0.511 0.000 2.170 148 Q HA -0.144 4.171 4.340 -0.042 0.000 0.203 148 Q C 2.273 178.105 176.000 -0.280 0.000 0.976 148 Q CA 1.547 57.016 55.803 -0.556 0.000 0.858 148 Q CB -0.114 28.098 28.738 -0.878 0.000 0.907 148 Q HN 0.636 nan 8.270 nan 0.000 0.433 149 R N -0.135 120.202 120.500 -0.271 0.000 2.127 149 R HA 0.067 4.382 4.340 -0.042 0.000 0.217 149 R C 2.052 178.323 176.300 -0.048 0.000 1.074 149 R CA 0.591 56.612 56.100 -0.132 0.000 0.991 149 R CB 0.114 30.331 30.300 -0.138 0.000 0.895 149 R HN 0.228 nan 8.270 nan 0.000 0.450 150 I N -0.028 120.445 120.570 -0.162 0.000 2.315 150 I HA -0.234 3.911 4.170 -0.042 0.000 0.248 150 I C 1.970 178.147 176.117 0.099 0.000 1.117 150 I CA 0.991 62.230 61.300 -0.102 0.000 1.404 150 I CB -0.159 37.560 38.000 -0.469 0.000 1.071 150 I HN -0.019 nan 8.210 nan 0.000 0.419 151 V N 0.089 120.000 119.914 -0.005 0.000 2.332 151 V HA -0.318 3.777 4.120 -0.042 0.000 0.248 151 V C 2.631 178.822 176.094 0.161 0.000 1.055 151 V CA 2.297 64.668 62.300 0.117 0.000 1.038 151 V CB -0.516 31.363 31.823 0.093 0.000 0.651 151 V HN 0.461 nan 8.190 nan 0.000 0.450 152 S N -1.473 114.312 115.700 0.142 0.000 2.355 152 S HA -0.268 4.177 4.470 -0.042 0.000 0.222 152 S C 1.680 176.372 174.600 0.153 0.000 1.031 152 S CA 1.851 60.132 58.200 0.135 0.000 0.993 152 S CB -0.500 62.769 63.200 0.115 0.000 0.859 152 S HN 0.745 nan 8.310 nan 0.000 0.453 153 W N 2.004 123.314 121.300 0.017 0.000 2.342 153 W HA -0.156 4.478 4.660 -0.042 0.000 0.297 153 W C 2.397 178.949 176.519 0.054 0.000 1.213 153 W CA 1.810 59.168 57.345 0.022 0.000 1.251 153 W CB -0.556 28.913 29.460 0.015 0.000 1.136 153 W HN 0.421 nan 8.180 nan 0.000 0.526 154 Q N 0.200 120.150 119.800 0.250 0.000 2.046 154 Q HA -0.235 4.080 4.340 -0.042 0.000 0.200 154 Q C 2.479 178.479 176.000 0.000 0.000 0.975 154 Q CA 2.689 58.570 55.803 0.130 0.000 0.836 154 Q CB -0.470 28.493 28.738 0.374 0.000 0.896 154 Q HN 0.360 nan 8.270 nan 0.000 0.428 155 S N -0.124 115.593 115.700 0.028 0.000 2.423 155 S HA -0.128 4.317 4.470 -0.042 0.000 0.231 155 S C 1.224 175.785 174.600 -0.065 0.000 1.014 155 S CA 1.253 59.459 58.200 0.010 0.000 0.965 155 S CB -0.149 63.075 63.200 0.039 0.000 0.785 155 S HN 0.345 nan 8.310 nan 0.000 0.495 156 D N 1.708 122.026 120.400 -0.136 0.000 2.123 156 D HA 0.017 4.632 4.640 -0.042 0.000 0.200 156 D C 2.047 178.169 176.300 -0.296 0.000 0.976 156 D CA 1.588 55.482 54.000 -0.177 0.000 0.831 156 D CB -0.887 39.817 40.800 -0.161 0.000 0.974 156 D HN 0.430 nan 8.370 nan 0.000 0.469 157 T N -0.264 113.963 114.554 -0.546 0.000 2.777 157 T HA -0.133 4.192 4.350 -0.042 0.000 0.266 157 T C 1.336 175.666 174.700 -0.616 0.000 1.040 157 T CA 0.956 62.599 62.100 -0.762 0.000 1.141 157 T CB -0.266 67.725 68.868 -1.460 0.000 0.868 157 T HN 0.208 nan 8.240 nan 0.000 0.444 158 Y N 0.488 120.604 120.300 -0.306 0.000 2.457 158 Y HA 0.415 4.940 4.550 -0.042 0.000 0.263 158 Y C 1.652 177.469 175.900 -0.139 0.000 1.164 158 Y CA -0.574 57.407 58.100 -0.198 0.000 1.274 158 Y CB -0.102 38.243 38.460 -0.192 0.000 1.097 158 Y HN 0.278 nan 8.280 nan 0.000 0.523 159 G N 2.284 111.068 108.800 -0.028 0.000 2.371 159 G HA2 -0.290 3.644 3.960 -0.042 0.000 0.299 159 G HA3 -0.290 3.644 3.960 -0.042 0.000 0.299 159 G C 0.008 174.914 174.900 0.009 0.000 1.014 159 G CA 0.727 45.815 45.100 -0.020 0.000 1.097 159 G HN 0.557 nan 8.290 nan 0.000 0.512 160 I N -2.982 117.598 120.570 0.017 0.000 2.892 160 I HA 0.844 4.989 4.170 -0.042 0.000 0.306 160 I C -2.217 173.915 176.117 0.026 0.000 1.078 160 I CA -3.347 57.965 61.300 0.019 0.000 1.032 160 I CB 2.369 40.371 38.000 0.003 0.000 1.229 160 I HN -0.057 nan 8.210 nan 0.000 0.435 161 P HA 0.299 nan 4.420 nan 0.000 0.272 161 P C -2.626 174.711 177.300 0.061 0.000 1.223 161 P CA -1.190 61.936 63.100 0.043 0.000 0.784 161 P CB -0.502 31.226 31.700 0.046 0.000 0.923 162 P HA 0.042 nan 4.420 nan 0.000 0.262 162 P C 0.009 177.379 177.300 0.117 0.000 1.182 162 P CA 0.567 63.730 63.100 0.105 0.000 0.761 162 P CB 0.133 31.903 31.700 0.118 0.000 0.795 163 N N 2.318 121.097 118.700 0.132 0.000 2.467 163 N HA 0.117 4.832 4.740 -0.042 0.000 0.262 163 N C 0.199 175.804 175.510 0.159 0.000 1.234 163 N CA -0.166 52.967 53.050 0.138 0.000 0.952 163 N CB 0.494 39.065 38.487 0.139 0.000 1.158 163 N HN 0.290 nan 8.380 nan 0.000 0.463 164 K N 1.028 121.516 120.400 0.148 0.000 2.326 164 K HA 0.281 4.575 4.320 -0.042 0.000 0.275 164 K C 0.014 176.703 176.600 0.149 0.000 1.018 164 K CA 0.068 56.452 56.287 0.161 0.000 0.962 164 K CB 0.672 33.260 32.500 0.148 0.000 0.953 164 K HN 0.400 nan 8.250 nan 0.000 0.475 165 I N 3.368 124.036 120.570 0.164 0.000 2.392 165 I HA 0.149 4.294 4.170 -0.042 0.000 0.295 165 I C -0.499 175.689 176.117 0.118 0.000 0.985 165 I CA -1.105 60.261 61.300 0.110 0.000 1.221 165 I CB 1.180 39.200 38.000 0.032 0.000 1.366 165 I HN 0.299 nan 8.210 nan 0.000 0.467 166 L N 7.595 128.863 121.223 0.074 0.000 2.264 166 L HA 0.352 4.667 4.340 -0.042 0.000 0.289 166 L C -1.212 175.729 176.870 0.117 0.000 1.044 166 L CA -0.186 54.712 54.840 0.097 0.000 0.807 166 L CB 0.588 42.682 42.059 0.058 0.000 1.192 166 L HN 0.358 nan 8.230 nan 0.000 0.425 167 Y N 6.476 126.758 120.300 -0.029 0.000 2.388 167 Y HA 0.470 4.995 4.550 -0.040 0.000 0.328 167 Y C -0.409 175.415 175.900 -0.127 0.000 0.963 167 Y CA -1.775 56.281 58.100 -0.072 0.000 1.240 167 Y CB 0.898 39.319 38.460 -0.066 0.000 1.118 167 Y HN 0.488 nan 8.280 nan 0.000 0.484 168 I N 7.897 128.635 120.570 0.281 0.000 2.294 168 I HA 0.206 4.350 4.170 -0.042 0.000 0.295 168 I C -0.225 175.927 176.117 0.059 0.000 1.098 168 I CA 0.047 61.431 61.300 0.141 0.000 1.277 168 I CB 0.212 38.325 38.000 0.188 0.000 1.434 168 I HN 0.411 nan 8.210 nan 0.000 0.498 169 I N 6.746 127.181 120.570 -0.225 0.000 2.297 169 I HA 0.124 4.269 4.170 -0.042 0.000 0.291 169 I C 1.066 177.174 176.117 -0.015 0.000 1.033 169 I CA -0.357 60.770 61.300 -0.288 0.000 1.253 169 I CB 1.125 38.648 38.000 -0.796 0.000 1.396 169 I HN 0.599 nan 8.210 nan 0.000 0.476 170 Q N 3.084 122.952 119.800 0.114 0.000 2.376 170 Q HA 0.170 4.485 4.340 -0.042 0.000 0.206 170 Q C 0.011 176.112 176.000 0.169 0.000 0.921 170 Q CA 0.725 56.636 55.803 0.181 0.000 0.911 170 Q CB 0.677 29.542 28.738 0.212 0.000 1.032 170 Q HN 0.649 nan 8.270 nan 0.000 0.510 171 D N -1.573 118.942 120.400 0.191 0.000 2.764 171 D HA 0.100 4.714 4.640 -0.042 0.000 0.293 171 D C -1.631 174.842 176.300 0.289 0.000 1.287 171 D CA -0.707 53.423 54.000 0.218 0.000 0.768 171 D CB 0.702 41.625 40.800 0.206 0.000 1.288 171 D HN -0.060 nan 8.370 nan 0.000 0.426 172 F N 2.303 122.322 119.950 0.115 0.000 2.600 172 F HA 0.174 4.675 4.527 -0.044 0.000 0.345 172 F C 1.619 177.304 175.800 -0.193 0.000 1.271 172 F CA 0.114 58.167 58.000 0.089 0.000 1.138 172 F CB 0.171 39.148 39.000 -0.038 0.000 1.449 172 F HN 0.246 nan 8.300 nan 0.000 0.645 173 E N 3.830 123.740 120.200 -0.483 0.000 2.265 173 E HA -0.163 4.161 4.350 -0.042 0.000 0.196 173 E C -0.860 175.255 176.600 -0.809 0.000 0.996 173 E CA 0.710 56.519 56.400 -0.985 0.000 0.832 173 E CB -0.818 28.682 29.700 -0.333 0.000 0.756 173 E HN 0.566 nan 8.360 nan 0.000 0.491 174 P HA -0.142 nan 4.420 nan 0.000 0.219 174 P C 1.369 178.473 177.300 -0.326 0.000 1.146 174 P CA 1.495 64.076 63.100 -0.865 0.000 0.808 174 P CB -0.233 30.505 31.700 -1.604 0.000 0.779 175 G N -1.682 106.989 108.800 -0.216 0.000 2.535 175 G HA2 -0.199 3.736 3.960 -0.042 0.000 0.218 175 G HA3 -0.199 3.736 3.960 -0.042 0.000 0.218 175 G C 1.104 176.146 174.900 0.238 0.000 1.122 175 G CA -0.061 45.144 45.100 0.175 0.000 0.769 175 G HN 0.295 nan 8.290 nan 0.000 0.549 176 F N -0.969 118.920 119.950 -0.102 0.000 2.748 176 F HA 0.225 4.724 4.527 -0.047 0.000 0.299 176 F C 0.283 175.733 175.800 -0.584 0.000 1.154 176 F CA -0.383 57.392 58.000 -0.376 0.000 1.446 176 F CB 0.111 38.783 39.000 -0.547 0.000 1.112 176 F HN 0.057 nan 8.300 nan 0.000 0.584 177 Y N -0.352 120.128 120.300 0.299 0.000 2.576 177 Y HA 0.269 4.796 4.550 -0.039 0.000 0.346 177 Y C -0.018 176.040 175.900 0.264 0.000 1.018 177 Y CA -1.860 56.392 58.100 0.254 0.000 1.050 177 Y CB 0.752 39.354 38.460 0.236 0.000 1.280 177 Y HN -0.140 nan 8.280 nan 0.000 0.474 178 Q N 0.225 120.215 119.800 0.317 0.000 2.443 178 Q HA 0.151 4.465 4.340 -0.042 0.000 0.232 178 Q C -0.929 175.200 176.000 0.216 0.000 1.026 178 Q CA -0.729 55.164 55.803 0.150 0.000 0.924 178 Q CB 0.750 29.540 28.738 0.086 0.000 1.256 178 Q HN 0.587 nan 8.270 nan 0.000 0.519 179 W N 2.155 123.394 121.300 -0.102 0.000 2.476 179 W HA 0.095 4.733 4.660 -0.037 0.000 0.338 179 W C 0.189 176.664 176.519 -0.073 0.000 1.328 179 W CA 0.937 58.112 57.345 -0.284 0.000 1.300 179 W CB -0.749 28.535 29.460 -0.293 0.000 1.252 179 W HN 0.923 nan 8.180 nan 0.000 0.568 180 S N -0.036 115.783 115.700 0.197 0.000 2.636 180 S HA 0.218 4.663 4.470 -0.042 0.000 0.266 180 S C 0.568 175.214 174.600 0.075 0.000 1.116 180 S CA -0.241 58.034 58.200 0.125 0.000 0.893 180 S CB 0.581 63.861 63.200 0.133 0.000 1.171 180 S HN 0.084 nan 8.310 nan 0.000 0.482 181 S N 0.706 116.416 115.700 0.016 0.000 2.348 181 S HA -0.137 4.308 4.470 -0.042 0.000 0.221 181 S C 1.849 176.370 174.600 -0.132 0.000 1.033 181 S CA 2.075 60.256 58.200 -0.033 0.000 1.010 181 S CB -0.778 62.404 63.200 -0.029 0.000 0.891 181 S HN 0.669 nan 8.310 nan 0.000 0.442 182 Q N 0.108 119.768 119.800 -0.233 0.000 2.112 182 Q HA -0.150 4.165 4.340 -0.042 0.000 0.206 182 Q C 1.851 177.423 176.000 -0.713 0.000 0.987 182 Q CA 1.770 57.217 55.803 -0.594 0.000 0.858 182 Q CB -0.642 27.476 28.738 -1.032 0.000 0.905 182 Q HN 0.680 nan 8.270 nan 0.000 0.420 183 Y N 0.368 120.417 120.300 -0.420 0.000 2.097 183 Y HA -0.269 4.254 4.550 -0.045 0.000 0.282 183 Y C 2.074 177.822 175.900 -0.252 0.000 1.152 183 Y CA 1.864 59.847 58.100 -0.195 0.000 1.136 183 Y CB -0.351 38.181 38.460 0.120 0.000 0.975 183 Y HN 0.079 nan 8.280 nan 0.000 0.498 184 V N -1.710 118.253 119.914 0.082 0.000 2.548 184 V HA -0.192 3.903 4.120 -0.042 0.000 0.249 184 V C 2.156 178.159 176.094 -0.152 0.000 1.055 184 V CA 1.722 64.039 62.300 0.029 0.000 1.065 184 V CB -1.037 30.830 31.823 0.073 0.000 0.681 184 V HN 0.455 nan 8.190 nan 0.000 0.462 185 L N 0.831 121.886 121.223 -0.279 0.000 2.017 185 L HA -0.050 4.265 4.340 -0.042 0.000 0.208 185 L C 3.095 179.607 176.870 -0.597 0.000 1.073 185 L CA 1.771 56.432 54.840 -0.299 0.000 0.745 185 L CB -0.939 40.927 42.059 -0.323 0.000 0.894 185 L HN 0.418 nan 8.230 nan 0.000 0.432 186 A N -0.284 121.734 122.820 -1.337 0.000 1.908 186 A HA -0.283 4.012 4.320 -0.042 0.000 0.218 186 A C 2.278 179.349 177.584 -0.855 0.000 1.181 186 A CA 2.061 53.207 52.037 -1.484 0.000 0.627 186 A CB -0.572 17.386 19.000 -1.737 0.000 0.818 186 A HN 0.492 nan 8.150 nan 0.000 0.445 187 E N 0.283 120.075 120.200 -0.679 0.000 2.152 187 E HA -0.149 4.176 4.350 -0.042 0.000 0.192 187 E C 2.116 178.572 176.600 -0.240 0.000 0.983 187 E CA 1.217 57.338 56.400 -0.466 0.000 0.818 187 E CB -0.117 29.501 29.700 -0.137 0.000 0.758 187 E HN 0.744 nan 8.360 nan 0.000 0.467 188 S N 0.044 115.671 115.700 -0.121 0.000 2.440 188 S HA -0.186 4.258 4.470 -0.042 0.000 0.238 188 S C 2.112 176.757 174.600 0.075 0.000 1.010 188 S CA 1.671 59.896 58.200 0.041 0.000 0.972 188 S CB -0.952 62.310 63.200 0.105 0.000 0.774 188 S HN 0.420 nan 8.310 nan 0.000 0.501 189 T N -1.895 112.650 114.554 -0.015 0.000 2.962 189 T HA -0.017 4.308 4.350 -0.042 0.000 0.270 189 T C 1.351 176.231 174.700 0.300 0.000 1.088 189 T CA 0.666 62.827 62.100 0.102 0.000 1.127 189 T CB -0.666 68.281 68.868 0.133 0.000 0.883 189 T HN 0.499 nan 8.240 nan 0.000 0.493 190 Y N 1.637 122.099 120.300 0.269 0.000 2.517 190 Y HA 0.414 4.938 4.550 -0.042 0.000 0.281 190 Y C 2.184 178.144 175.900 0.101 0.000 1.125 190 Y CA -0.507 57.714 58.100 0.201 0.000 1.283 190 Y CB -0.145 38.218 38.460 -0.163 0.000 1.042 190 Y HN 0.306 nan 8.280 nan 0.000 0.547 191 K N -0.735 119.836 120.400 0.286 0.000 2.374 191 K HA -0.009 4.286 4.320 -0.042 0.000 0.196 191 K C -0.174 176.532 176.600 0.177 0.000 1.023 191 K CA -0.268 56.151 56.287 0.220 0.000 1.103 191 K CB -0.033 32.593 32.500 0.210 0.000 0.848 191 K HN 0.072 nan 8.250 nan 0.000 0.528 192 Y N 2.423 122.782 120.300 0.099 0.000 2.895 192 Y HA -0.190 4.334 4.550 -0.043 0.000 0.334 192 Y C 0.752 176.691 175.900 0.065 0.000 1.261 192 Y CA 0.546 58.691 58.100 0.076 0.000 1.560 192 Y CB 0.392 38.913 38.460 0.101 0.000 1.253 192 Y HN -0.098 nan 8.280 nan 0.000 0.582 193 R N 3.855 124.052 120.500 -0.506 0.000 2.362 193 R HA 0.195 4.510 4.340 -0.042 0.000 0.227 193 R C 0.884 176.870 176.300 -0.524 0.000 0.905 193 R CA 0.249 56.123 56.100 -0.376 0.000 1.067 193 R CB 0.310 30.489 30.300 -0.201 0.000 1.078 193 R HN 0.861 nan 8.270 nan 0.000 0.516 194 G N 1.858 109.931 108.800 -1.212 0.000 2.616 194 G HA2 0.220 4.154 3.960 -0.042 0.000 0.268 194 G HA3 0.220 4.154 3.960 -0.042 0.000 0.268 194 G C -2.466 172.370 174.900 -0.106 0.000 1.213 194 G CA -1.065 43.644 45.100 -0.651 0.000 0.926 194 G HN -0.111 nan 8.290 nan 0.000 0.523 195 P HA 0.135 nan 4.420 nan 0.000 0.266 195 P C -0.615 176.877 177.300 0.321 0.000 1.215 195 P CA 0.496 63.712 63.100 0.193 0.000 0.763 195 P CB 0.608 32.407 31.700 0.165 0.000 0.806 196 Q N 3.107 123.107 119.800 0.334 0.000 2.295 196 Q HA 0.458 4.773 4.340 -0.042 0.000 0.268 196 Q C -1.542 174.675 176.000 0.360 0.000 1.010 196 Q CA -0.520 55.519 55.803 0.394 0.000 0.856 196 Q CB 1.477 30.562 28.738 0.577 0.000 1.349 196 Q HN 0.323 nan 8.270 nan 0.000 0.412 197 I N 2.711 123.439 120.570 0.264 0.000 2.339 197 I HA 0.582 4.727 4.170 -0.042 0.000 0.290 197 I C -0.128 176.006 176.117 0.029 0.000 0.994 197 I CA -0.705 60.712 61.300 0.196 0.000 1.191 197 I CB 1.731 39.871 38.000 0.234 0.000 1.343 197 I HN 0.644 nan 8.210 nan 0.000 0.458 198 A N 6.712 129.381 122.820 -0.250 0.000 2.301 198 A HA 0.670 4.964 4.320 -0.042 0.000 0.298 198 A C -0.446 176.820 177.584 -0.530 0.000 1.185 198 A CA -0.408 51.164 52.037 -0.776 0.000 0.830 198 A CB 0.797 18.682 19.000 -1.858 0.000 1.112 198 A HN 0.485 nan 8.150 nan 0.000 0.508 199 V N 3.765 123.400 119.914 -0.464 0.000 2.304 199 V HA 0.306 4.401 4.120 -0.042 0.000 0.278 199 V C -0.944 174.989 176.094 -0.269 0.000 1.018 199 V CA -0.228 61.951 62.300 -0.202 0.000 0.814 199 V CB 0.139 32.015 31.823 0.088 0.000 1.021 199 V HN 0.703 nan 8.190 nan 0.000 0.440 200 F N 2.847 122.723 119.950 -0.124 0.000 2.396 200 F HA 0.350 4.852 4.527 -0.041 0.000 0.343 200 F C 1.025 176.585 175.800 -0.400 0.000 1.104 200 F CA -0.415 57.439 58.000 -0.243 0.000 1.161 200 F CB 0.710 39.543 39.000 -0.278 0.000 1.146 200 F HN 0.389 nan 8.300 nan 0.000 0.522 201 N N 3.152 121.726 118.700 -0.210 0.000 2.402 201 N HA 0.157 4.871 4.740 -0.042 0.000 0.259 201 N C -0.591 174.822 175.510 -0.161 0.000 1.167 201 N CA 0.641 53.373 53.050 -0.530 0.000 0.949 201 N CB 0.066 38.603 38.487 0.083 0.000 1.212 201 N HN 0.812 nan 8.380 nan 0.000 0.493 202 S N 1.415 116.956 115.700 -0.264 0.000 3.114 202 S HA -0.134 4.310 4.470 -0.042 0.000 0.851 202 S C 0.693 175.184 174.600 -0.182 0.000 1.015 202 S CA 0.345 58.474 58.200 -0.119 0.000 1.274 202 S CB -0.820 62.234 63.200 -0.242 0.000 0.901 202 S HN 0.706 nan 8.310 nan 0.000 0.248 203 E N 1.534 121.548 120.200 -0.309 0.000 2.152 203 E HA -0.034 4.290 4.350 -0.042 0.000 0.192 203 E C 1.896 178.261 176.600 -0.392 0.000 0.983 203 E CA 1.170 57.143 56.400 -0.712 0.000 0.818 203 E CB -0.196 29.007 29.700 -0.827 0.000 0.758 203 E HN 0.655 nan 8.360 nan 0.000 0.467 204 L N 0.529 121.646 121.223 -0.176 0.000 2.012 204 L HA -0.227 4.088 4.340 -0.042 0.000 0.210 204 L C 2.628 179.449 176.870 -0.082 0.000 1.073 204 L CA 0.776 55.565 54.840 -0.085 0.000 0.748 204 L CB -0.407 41.623 42.059 -0.048 0.000 0.891 204 L HN 0.298 nan 8.230 nan 0.000 0.431 205 L N 0.241 121.404 121.223 -0.101 0.000 2.046 205 L HA -0.244 4.071 4.340 -0.042 0.000 0.208 205 L C 2.592 179.331 176.870 -0.219 0.000 1.077 205 L CA 1.834 56.667 54.840 -0.012 0.000 0.747 205 L CB -0.596 41.505 42.059 0.070 0.000 0.896 205 L HN 0.156 nan 8.230 nan 0.000 0.432 206 K N -0.852 119.187 120.400 -0.602 0.000 2.009 206 K HA -0.265 4.030 4.320 -0.042 0.000 0.210 206 K C 2.105 178.402 176.600 -0.505 0.000 1.049 206 K CA 2.131 57.767 56.287 -1.085 0.000 0.929 206 K CB -0.235 31.796 32.500 -0.781 0.000 0.714 206 K HN 0.464 nan 8.250 nan 0.000 0.440 207 Q N -0.827 118.794 119.800 -0.298 0.000 2.170 207 Q HA -0.210 4.105 4.340 -0.042 0.000 0.203 207 Q C 1.910 177.876 176.000 -0.057 0.000 0.976 207 Q CA 1.838 57.548 55.803 -0.155 0.000 0.858 207 Q CB -0.228 28.434 28.738 -0.128 0.000 0.907 207 Q HN 0.452 nan 8.270 nan 0.000 0.433 208 Y N -0.159 120.077 120.300 -0.106 0.000 2.145 208 Y HA -0.277 4.250 4.550 -0.038 0.000 0.286 208 Y C 1.574 177.438 175.900 -0.060 0.000 1.145 208 Y CA 1.524 59.582 58.100 -0.070 0.000 1.148 208 Y CB -0.137 38.309 38.460 -0.023 0.000 0.981 208 Y HN 0.023 nan 8.280 nan 0.000 0.507 209 F N 0.832 120.727 119.950 -0.091 0.000 2.134 209 F HA -0.237 4.263 4.527 -0.046 0.000 0.299 209 F C 2.167 177.964 175.800 -0.005 0.000 1.097 209 F CA 1.704 59.737 58.000 0.055 0.000 1.264 209 F CB -0.885 38.154 39.000 0.065 0.000 1.001 209 F HN 0.122 nan 8.300 nan 0.000 0.479 210 N N 0.453 119.202 118.700 0.082 0.000 2.104 210 N HA -0.187 4.528 4.740 -0.042 0.000 0.190 210 N C 1.462 176.914 175.510 -0.098 0.000 1.024 210 N CA 1.409 54.465 53.050 0.010 0.000 0.853 210 N CB -0.806 37.663 38.487 -0.030 0.000 1.008 210 N HN 0.246 nan 8.380 nan 0.000 0.424 211 N N 1.053 119.650 118.700 -0.173 0.000 2.166 211 N HA -0.081 4.634 4.740 -0.042 0.000 0.186 211 N C 1.137 176.459 175.510 -0.314 0.000 1.019 211 N CA 0.863 53.776 53.050 -0.229 0.000 0.856 211 N CB -0.112 38.222 38.487 -0.254 0.000 0.993 211 N HN 0.410 nan 8.380 nan 0.000 0.426 212 K N -0.190 119.939 120.400 -0.451 0.000 2.525 212 K HA 0.124 4.419 4.320 -0.042 0.000 0.192 212 K C 0.596 176.826 176.600 -0.615 0.000 1.029 212 K CA 0.471 56.408 56.287 -0.584 0.000 1.029 212 K CB 0.225 32.247 32.500 -0.797 0.000 0.814 212 K HN 0.236 nan 8.250 nan 0.000 0.503 213 G N 1.508 110.067 108.800 -0.401 0.000 2.149 213 G HA2 -0.257 3.677 3.960 -0.042 0.000 0.235 213 G HA3 -0.257 3.677 3.960 -0.042 0.000 0.235 213 G C -0.434 174.321 174.900 -0.242 0.000 1.018 213 G CA -0.280 44.659 45.100 -0.269 0.000 0.728 213 G HN 0.182 nan 8.290 nan 0.000 0.508 214 Y N 0.598 120.913 120.300 0.025 0.000 2.336 214 Y HA 0.484 5.007 4.550 -0.044 0.000 0.331 214 Y C 0.910 176.765 175.900 -0.074 0.000 1.211 214 Y CA -0.816 57.291 58.100 0.012 0.000 1.346 214 Y CB 0.703 39.280 38.460 0.194 0.000 1.271 214 Y HN 0.159 nan 8.280 nan 0.000 0.538 215 N N 2.627 121.251 118.700 -0.127 0.000 2.284 215 N HA 0.474 5.189 4.740 -0.042 0.000 0.300 215 N C -1.550 173.679 175.510 -0.467 0.000 1.047 215 N CA -0.486 52.473 53.050 -0.152 0.000 0.821 215 N CB 1.702 40.162 38.487 -0.046 0.000 1.337 215 N HN 0.405 nan 8.380 nan 0.000 0.482 216 F N -0.785 119.285 119.950 0.200 0.000 2.613 216 F HA 0.321 4.823 4.527 -0.043 0.000 0.314 216 F C 1.774 177.655 175.800 0.134 0.000 1.075 216 F CA -0.807 57.303 58.000 0.183 0.000 0.945 216 F CB 1.427 40.533 39.000 0.176 0.000 1.310 216 F HN 0.259 nan 8.300 nan 0.000 0.467 217 T N -0.662 114.086 114.554 0.324 0.000 2.720 217 T HA -0.087 4.238 4.350 -0.042 0.000 0.268 217 T C -0.131 174.680 174.700 0.184 0.000 1.037 217 T CA 1.454 63.681 62.100 0.212 0.000 1.144 217 T CB -0.197 68.790 68.868 0.199 0.000 0.864 217 T HN 0.403 nan 8.240 nan 0.000 0.444 218 D N -0.101 120.419 120.400 0.200 0.000 2.602 218 D HA 0.402 5.017 4.640 -0.042 0.000 0.236 218 D C -1.030 175.283 176.300 0.022 0.000 1.209 218 D CA -0.476 53.571 54.000 0.079 0.000 0.831 218 D CB 2.193 43.047 40.800 0.091 0.000 1.478 218 D HN 0.165 nan 8.370 nan 0.000 0.438 219 E N 0.878 120.981 120.200 -0.162 0.000 2.246 219 E HA 0.440 4.765 4.350 -0.042 0.000 0.266 219 E C -1.117 175.260 176.600 -0.373 0.000 0.880 219 E CA -0.590 55.745 56.400 -0.109 0.000 0.762 219 E CB 2.061 31.845 29.700 0.140 0.000 1.180 219 E HN 0.297 nan 8.360 nan 0.000 0.416 220 Y N 1.367 121.641 120.300 -0.044 0.000 2.662 220 Y HA 0.652 5.176 4.550 -0.043 0.000 0.335 220 Y C -0.332 175.546 175.900 -0.037 0.000 1.066 220 Y CA -1.039 56.929 58.100 -0.220 0.000 1.116 220 Y CB 1.501 39.542 38.460 -0.699 0.000 1.308 220 Y HN 0.499 nan 8.280 nan 0.000 0.502 221 F N -0.505 119.379 119.950 -0.109 0.000 2.693 221 F HA 0.734 5.237 4.527 -0.040 0.000 0.309 221 F C -2.082 173.798 175.800 0.134 0.000 1.129 221 F CA -2.060 55.915 58.000 -0.042 0.000 0.948 221 F CB 1.114 40.096 39.000 -0.029 0.000 1.315 221 F HN 0.258 nan 8.300 nan 0.000 0.447 222 F N 0.142 120.302 119.950 0.350 0.000 2.493 222 F HA 0.643 5.146 4.527 -0.041 0.000 0.329 222 F C -0.507 175.497 175.800 0.340 0.000 1.126 222 F CA -1.058 57.134 58.000 0.320 0.000 0.937 222 F CB 1.373 40.626 39.000 0.420 0.000 1.146 222 F HN 0.501 nan 8.300 nan 0.000 0.442 223 Q N 3.140 123.138 119.800 0.331 0.000 2.354 223 Q HA 0.325 4.640 4.340 -0.042 0.000 0.244 223 Q C -2.381 173.886 176.000 0.445 0.000 0.969 223 Q CA -1.652 54.295 55.803 0.240 0.000 0.885 223 Q CB 0.976 29.667 28.738 -0.078 0.000 1.241 223 Q HN 0.439 nan 8.270 nan 0.000 0.461 224 P HA 0.055 nan 4.420 nan 0.000 0.265 224 P C -0.652 177.100 177.300 0.754 0.000 1.193 224 P CA 0.460 63.995 63.100 0.724 0.000 0.765 224 P CB 0.508 32.591 31.700 0.639 0.000 0.823 225 K N 2.759 123.496 120.400 0.562 0.000 2.443 225 K HA 0.412 4.706 4.320 -0.042 0.000 0.252 225 K C -0.218 176.329 176.600 -0.089 0.000 0.933 225 K CA -1.119 55.268 56.287 0.166 0.000 0.792 225 K CB 1.736 34.286 32.500 0.084 0.000 1.185 225 K HN 0.417 nan 8.250 nan 0.000 0.425 226 I N 3.601 123.697 120.570 -0.791 0.000 2.826 226 I HA -0.118 4.027 4.170 -0.042 0.000 0.295 226 I C 0.446 176.462 176.117 -0.169 0.000 1.213 226 I CA 0.278 61.178 61.300 -0.666 0.000 1.436 226 I CB 0.287 37.772 38.000 -0.859 0.000 1.348 226 I HN 0.661 nan 8.210 nan 0.000 0.570 227 N N 5.320 124.018 118.700 -0.004 0.000 2.294 227 N HA -0.137 4.578 4.740 -0.042 0.000 0.263 227 N C 0.869 176.400 175.510 0.035 0.000 1.281 227 N CA 0.946 54.016 53.050 0.033 0.000 0.846 227 N CB 1.150 39.694 38.487 0.095 0.000 1.061 227 N HN 0.835 nan 8.380 nan 0.000 0.478 228 T N 2.641 117.209 114.554 0.022 0.000 2.759 228 T HA -0.130 4.194 4.350 -0.042 0.000 0.269 228 T C 1.523 176.260 174.700 0.062 0.000 1.042 228 T CA 2.165 64.276 62.100 0.019 0.000 1.140 228 T CB -0.041 68.832 68.868 0.008 0.000 0.864 228 T HN 0.686 nan 8.240 nan 0.000 0.455 229 T N 2.249 116.864 114.554 0.102 0.000 2.708 229 T HA 0.028 4.353 4.350 -0.042 0.000 0.266 229 T C 1.891 176.767 174.700 0.292 0.000 1.037 229 T CA 1.306 63.511 62.100 0.174 0.000 1.146 229 T CB -0.412 68.564 68.868 0.179 0.000 0.865 229 T HN 0.315 nan 8.240 nan 0.000 0.435 230 L N 0.716 122.095 121.223 0.260 0.000 2.083 230 L HA -0.093 4.222 4.340 -0.042 0.000 0.209 230 L C 2.676 179.781 176.870 0.390 0.000 1.083 230 L CA 1.287 56.342 54.840 0.359 0.000 0.752 230 L CB -0.491 41.732 42.059 0.274 0.000 0.899 230 L HN 0.231 nan 8.230 nan 0.000 0.433 231 K N 0.265 120.776 120.400 0.185 0.000 2.209 231 K HA -0.167 4.127 4.320 -0.042 0.000 0.204 231 K C 1.619 178.242 176.600 0.039 0.000 1.048 231 K CA 1.068 57.395 56.287 0.067 0.000 0.940 231 K CB 0.053 32.540 32.500 -0.021 0.000 0.729 231 K HN 0.332 nan 8.250 nan 0.000 0.451 232 N N -0.203 118.518 118.700 0.036 0.000 2.512 232 N HA -0.117 4.598 4.740 -0.042 0.000 0.183 232 N C 0.437 175.779 175.510 -0.280 0.000 1.073 232 N CA 0.974 53.925 53.050 -0.165 0.000 0.911 232 N CB 0.097 38.410 38.487 -0.290 0.000 0.964 232 N HN 0.359 nan 8.380 nan 0.000 0.447 233 Y N -0.398 119.952 120.300 0.083 0.000 2.445 233 Y HA 0.350 4.875 4.550 -0.042 0.000 0.247 233 Y C 1.855 177.765 175.900 0.017 0.000 1.129 233 Y CA -0.462 57.704 58.100 0.111 0.000 1.251 233 Y CB 0.341 38.937 38.460 0.227 0.000 1.176 233 Y HN -0.068 nan 8.280 nan 0.000 0.522 234 I N 0.563 121.127 120.570 -0.010 0.000 2.700 234 I HA -0.298 3.847 4.170 -0.042 0.000 0.261 234 I C 0.668 176.661 176.117 -0.207 0.000 1.219 234 I CA 1.632 62.713 61.300 -0.365 0.000 1.463 234 I CB 0.030 37.832 38.000 -0.330 0.000 1.092 234 I HN 0.338 nan 8.210 nan 0.000 0.452 235 N N -0.293 118.357 118.700 -0.082 0.000 2.282 235 N HA 0.006 4.721 4.740 -0.042 0.000 0.185 235 N C -0.154 175.349 175.510 -0.011 0.000 1.099 235 N CA -0.306 52.714 53.050 -0.050 0.000 0.878 235 N CB 0.311 38.772 38.487 -0.043 0.000 0.993 235 N HN 0.182 nan 8.380 nan 0.000 0.481 236 D N 1.628 122.044 120.400 0.027 0.000 2.443 236 D HA -0.053 4.561 4.640 -0.042 0.000 0.234 236 D C 0.358 176.692 176.300 0.057 0.000 1.172 236 D CA 0.556 54.596 54.000 0.066 0.000 0.878 236 D CB 0.600 41.490 40.800 0.150 0.000 1.204 236 D HN 0.015 nan 8.370 nan 0.000 0.453 237 K N 0.982 121.416 120.400 0.056 0.000 2.326 237 K HA 0.206 4.501 4.320 -0.042 0.000 0.275 237 K C -0.353 176.290 176.600 0.072 0.000 1.018 237 K CA -0.248 56.070 56.287 0.051 0.000 0.962 237 K CB 0.549 33.074 32.500 0.041 0.000 0.953 237 K HN 0.268 nan 8.250 nan 0.000 0.475 238 R N 3.072 123.614 120.500 0.070 0.000 2.437 238 R HA 0.142 4.457 4.340 -0.042 0.000 0.310 238 R C -0.964 175.384 176.300 0.080 0.000 0.955 238 R CA -0.861 55.294 56.100 0.090 0.000 0.851 238 R CB 1.615 31.980 30.300 0.108 0.000 1.161 238 R HN 0.430 nan 8.270 nan 0.000 0.446 239 Q N 2.868 122.716 119.800 0.081 0.000 2.730 239 Q HA 0.139 4.454 4.340 -0.042 0.000 0.244 239 Q C -0.889 175.168 176.000 0.095 0.000 1.176 239 Q CA -0.395 55.453 55.803 0.074 0.000 1.024 239 Q CB 0.459 29.232 28.738 0.058 0.000 1.215 239 Q HN 0.135 nan 8.270 nan 0.000 0.542 240 K N 1.973 122.449 120.400 0.128 0.000 2.484 240 K HA 0.046 4.341 4.320 -0.042 0.000 0.280 240 K C -0.258 176.465 176.600 0.204 0.000 1.013 240 K CA 0.438 56.839 56.287 0.191 0.000 1.029 240 K CB 0.422 33.093 32.500 0.285 0.000 0.902 240 K HN 0.591 nan 8.250 nan 0.000 0.481 241 E N 1.653 121.924 120.200 0.119 0.000 2.299 241 E HA 0.253 4.577 4.350 -0.042 0.000 0.260 241 E C -0.561 175.903 176.600 -0.226 0.000 0.944 241 E CA -0.969 55.436 56.400 0.008 0.000 0.815 241 E CB 1.387 31.078 29.700 -0.015 0.000 1.252 241 E HN 0.161 nan 8.360 nan 0.000 0.418 242 K N 1.613 121.714 120.400 -0.498 0.000 2.121 242 K HA 0.239 4.534 4.320 -0.042 0.000 0.235 242 K C -0.616 175.773 176.600 -0.351 0.000 1.200 242 K CA 0.278 55.901 56.287 -1.106 0.000 1.115 242 K CB -0.515 31.036 32.500 -1.583 0.000 1.474 242 K HN 0.264 nan 8.250 nan 0.000 0.295 243 I N 3.030 123.614 120.570 0.023 0.000 2.436 243 I HA 0.306 4.450 4.170 -0.042 0.000 0.289 243 I C -0.114 176.165 176.117 0.271 0.000 1.010 243 I CA -0.871 60.542 61.300 0.188 0.000 1.098 243 I CB 1.821 39.872 38.000 0.085 0.000 1.266 243 I HN 0.200 nan 8.210 nan 0.000 0.434 244 I N 6.820 127.526 120.570 0.225 0.000 2.297 244 I HA 0.206 4.351 4.170 -0.042 0.000 0.291 244 I C -0.519 175.624 176.117 0.043 0.000 1.033 244 I CA -0.559 60.765 61.300 0.040 0.000 1.253 244 I CB 1.249 39.171 38.000 -0.129 0.000 1.396 244 I HN 0.327 nan 8.210 nan 0.000 0.476 245 L N 8.879 130.128 121.223 0.043 0.000 2.264 245 L HA 0.476 4.791 4.340 -0.042 0.000 0.289 245 L C -0.513 176.402 176.870 0.075 0.000 1.044 245 L CA -0.138 54.745 54.840 0.072 0.000 0.807 245 L CB 1.323 43.433 42.059 0.084 0.000 1.192 245 L HN 0.266 nan 8.230 nan 0.000 0.425 246 V N 5.706 125.682 119.914 0.103 0.000 2.417 246 V HA 0.203 4.298 4.120 -0.042 0.000 0.291 246 V C -0.849 175.370 176.094 0.209 0.000 1.024 246 V CA -0.674 61.699 62.300 0.121 0.000 0.861 246 V CB 1.329 33.206 31.823 0.089 0.000 0.985 246 V HN 0.577 nan 8.190 nan 0.000 0.436 247 Y N 4.195 124.536 120.300 0.068 0.000 2.616 247 Y HA 0.553 5.070 4.550 -0.054 0.000 0.350 247 Y C 0.767 176.730 175.900 0.104 0.000 1.119 247 Y CA -0.971 57.169 58.100 0.067 0.000 1.467 247 Y CB 0.415 38.906 38.460 0.051 0.000 1.287 247 Y HN 0.640 nan 8.280 nan 0.000 0.504 248 G N 6.397 115.173 108.800 -0.040 0.000 2.377 248 G HA2 0.466 4.400 3.960 -0.042 0.000 0.316 248 G HA3 0.466 4.400 3.960 -0.042 0.000 0.316 248 G C -0.582 174.158 174.900 -0.267 0.000 1.115 248 G CA -0.906 44.230 45.100 0.060 0.000 0.952 248 G HN 0.625 nan 8.290 nan 0.000 0.441 249 R N 3.643 123.932 120.500 -0.353 0.000 2.607 249 R HA 0.183 4.498 4.340 -0.042 0.000 0.278 249 R C -2.172 173.887 176.300 -0.401 0.000 1.637 249 R CA -1.491 54.353 56.100 -0.426 0.000 1.325 249 R CB 2.533 32.562 30.300 -0.452 0.000 1.211 249 R HN 0.302 nan 8.270 nan 0.000 0.565 250 P HA -0.207 nan 4.420 nan 0.000 0.217 250 P C 1.306 178.450 177.300 -0.260 0.000 1.148 250 P CA 1.409 64.162 63.100 -0.578 0.000 0.828 250 P CB 0.340 31.585 31.700 -0.758 0.000 0.783 251 S N -2.132 113.424 115.700 -0.240 0.000 2.496 251 S HA 0.029 4.474 4.470 -0.042 0.000 0.224 251 S C 0.803 175.318 174.600 -0.142 0.000 0.996 251 S CA 0.103 58.207 58.200 -0.160 0.000 0.927 251 S CB -0.772 62.344 63.200 -0.141 0.000 0.774 251 S HN -0.107 nan 8.310 nan 0.000 0.524 252 V N 3.605 123.425 119.914 -0.156 0.000 2.277 252 V HA 0.318 4.413 4.120 -0.042 0.000 0.269 252 V C 0.727 176.758 176.094 -0.104 0.000 1.036 252 V CA -0.755 61.461 62.300 -0.141 0.000 0.821 252 V CB 1.008 32.750 31.823 -0.135 0.000 1.052 252 V HN 0.213 nan 8.190 nan 0.000 0.462 253 K N 3.222 123.564 120.400 -0.096 0.000 2.160 253 K HA -0.156 4.139 4.320 -0.042 0.000 0.206 253 K C 1.894 178.474 176.600 -0.034 0.000 1.047 253 K CA 1.233 57.488 56.287 -0.053 0.000 0.930 253 K CB -0.125 32.346 32.500 -0.049 0.000 0.720 253 K HN 0.448 nan 8.250 nan 0.000 0.450 254 R N 0.761 121.233 120.500 -0.047 0.000 2.200 254 R HA -0.076 4.239 4.340 -0.042 0.000 0.234 254 R C 1.364 177.663 176.300 -0.000 0.000 1.127 254 R CA 1.283 57.370 56.100 -0.022 0.000 0.989 254 R CB -0.273 30.020 30.300 -0.010 0.000 0.869 254 R HN 0.403 nan 8.270 nan 0.000 0.459 255 N N -0.106 118.596 118.700 0.004 0.000 2.336 255 N HA 0.131 4.845 4.740 -0.042 0.000 0.189 255 N C -0.194 175.340 175.510 0.040 0.000 1.113 255 N CA 0.339 53.411 53.050 0.037 0.000 0.858 255 N CB 0.678 39.161 38.487 -0.007 0.000 0.970 255 N HN 0.105 nan 8.380 nan 0.000 0.471 256 A N 0.671 123.506 122.820 0.026 0.000 2.415 256 A HA -0.263 4.031 4.320 -0.042 0.000 0.292 256 A C 0.972 178.574 177.584 0.030 0.000 1.452 256 A CA 0.312 52.362 52.037 0.021 0.000 0.750 256 A CB -2.425 16.576 19.000 0.002 0.000 1.099 256 A HN 0.579 nan 8.150 nan 0.000 0.391 257 F N 1.463 121.355 119.950 -0.097 0.000 2.095 257 F HA -0.197 4.303 4.527 -0.044 0.000 0.298 257 F C 2.487 178.221 175.800 -0.108 0.000 1.104 257 F CA 3.123 61.047 58.000 -0.125 0.000 1.232 257 F CB -0.534 38.360 39.000 -0.177 0.000 0.987 257 F HN 0.632 nan 8.300 nan 0.000 0.475 258 T N -0.909 113.573 114.554 -0.119 0.000 2.867 258 T HA -0.202 4.123 4.350 -0.042 0.000 0.268 258 T C 1.906 176.487 174.700 -0.199 0.000 1.057 258 T CA 1.243 63.222 62.100 -0.202 0.000 1.136 258 T CB -0.969 67.876 68.868 -0.039 0.000 0.874 258 T HN 0.321 nan 8.240 nan 0.000 0.466 259 L N 0.980 122.124 121.223 -0.131 0.000 2.083 259 L HA 0.179 4.493 4.340 -0.042 0.000 0.209 259 L C 2.280 179.064 176.870 -0.144 0.000 1.083 259 L CA 1.317 56.094 54.840 -0.106 0.000 0.752 259 L CB -0.651 41.370 42.059 -0.062 0.000 0.899 259 L HN 0.319 nan 8.230 nan 0.000 0.433 260 I N -1.844 118.609 120.570 -0.195 0.000 2.202 260 I HA -0.251 3.893 4.170 -0.042 0.000 0.242 260 I C 2.343 178.307 176.117 -0.254 0.000 1.091 260 I CA 1.067 62.242 61.300 -0.207 0.000 1.368 260 I CB -0.424 37.453 38.000 -0.206 0.000 1.058 260 I HN 0.062 nan 8.210 nan 0.000 0.410 261 V N 0.846 120.523 119.914 -0.395 0.000 2.287 261 V HA -0.265 3.830 4.120 -0.042 0.000 0.248 261 V C 2.541 178.525 176.094 -0.185 0.000 1.053 261 V CA 1.828 63.922 62.300 -0.343 0.000 1.027 261 V CB -0.653 30.885 31.823 -0.476 0.000 0.646 261 V HN 0.412 nan 8.190 nan 0.000 0.447 262 E N 0.269 120.373 120.200 -0.160 0.000 2.085 262 E HA -0.235 4.090 4.350 -0.042 0.000 0.194 262 E C 2.342 178.902 176.600 -0.066 0.000 0.994 262 E CA 1.601 57.945 56.400 -0.094 0.000 0.801 262 E CB -0.488 29.164 29.700 -0.080 0.000 0.743 262 E HN 0.603 nan 8.360 nan 0.000 0.453 263 A N 1.228 124.000 122.820 -0.081 0.000 1.898 263 A HA -0.118 4.177 4.320 -0.042 0.000 0.216 263 A C 2.386 179.959 177.584 -0.019 0.000 1.181 263 A CA 0.950 52.954 52.037 -0.055 0.000 0.620 263 A CB -0.644 18.306 19.000 -0.083 0.000 0.819 263 A HN 0.156 nan 8.150 nan 0.000 0.442 264 L N -0.774 120.422 121.223 -0.045 0.000 2.083 264 L HA -0.204 4.111 4.340 -0.042 0.000 0.209 264 L C 2.580 179.509 176.870 0.099 0.000 1.083 264 L CA 1.652 56.504 54.840 0.020 0.000 0.752 264 L CB -0.464 41.574 42.059 -0.035 0.000 0.899 264 L HN 0.369 nan 8.230 nan 0.000 0.433 265 K N 0.296 120.709 120.400 0.022 0.000 2.026 265 K HA -0.154 4.141 4.320 -0.042 0.000 0.208 265 K C 2.063 178.680 176.600 0.029 0.000 1.048 265 K CA 1.348 57.643 56.287 0.014 0.000 0.929 265 K CB -0.180 32.307 32.500 -0.020 0.000 0.713 265 K HN 0.251 nan 8.250 nan 0.000 0.439 266 I N 0.367 120.958 120.570 0.034 0.000 2.286 266 I HA -0.266 3.879 4.170 -0.042 0.000 0.248 266 I C 2.276 178.432 176.117 0.065 0.000 1.115 266 I CA 1.064 62.384 61.300 0.034 0.000 1.392 266 I CB -0.260 37.755 38.000 0.026 0.000 1.065 266 I HN 0.100 nan 8.210 nan 0.000 0.418 267 F N 1.474 121.400 119.950 -0.041 0.000 2.134 267 F HA -0.186 4.325 4.527 -0.026 0.000 0.299 267 F C 2.296 178.112 175.800 0.027 0.000 1.097 267 F CA 1.537 59.515 58.000 -0.035 0.000 1.264 267 F CB -0.422 38.522 39.000 -0.093 0.000 1.001 267 F HN -0.246 nan 8.300 nan 0.000 0.479 268 V N 0.518 120.400 119.914 -0.054 0.000 2.490 268 V HA -0.249 3.846 4.120 -0.042 0.000 0.250 268 V C 2.355 178.365 176.094 -0.140 0.000 1.061 268 V CA 1.817 64.034 62.300 -0.139 0.000 1.064 268 V CB -0.598 31.230 31.823 0.009 0.000 0.670 268 V HN 0.401 nan 8.190 nan 0.000 0.461 269 Q N -0.253 119.496 119.800 -0.085 0.000 2.123 269 Q HA -0.050 4.264 4.340 -0.042 0.000 0.196 269 Q C 2.232 178.189 176.000 -0.071 0.000 0.958 269 Q CA 1.166 56.930 55.803 -0.065 0.000 0.841 269 Q CB -0.097 28.620 28.738 -0.035 0.000 0.915 269 Q HN 0.564 nan 8.270 nan 0.000 0.455 270 K N -0.786 119.574 120.400 -0.066 0.000 2.314 270 K HA -0.026 4.269 4.320 -0.042 0.000 0.198 270 K C 0.097 176.686 176.600 -0.017 0.000 1.045 270 K CA 0.003 56.270 56.287 -0.033 0.000 0.988 270 K CB 0.315 32.813 32.500 -0.002 0.000 0.783 270 K HN -0.014 nan 8.250 nan 0.000 0.484 271 Y N 2.029 122.147 120.300 -0.304 0.000 2.367 271 Y HA 0.061 4.591 4.550 -0.033 0.000 0.342 271 Y C 0.315 176.067 175.900 -0.248 0.000 0.979 271 Y CA -1.156 56.742 58.100 -0.337 0.000 1.161 271 Y CB 0.785 38.829 38.460 -0.693 0.000 1.155 271 Y HN 0.007 nan 8.280 nan 0.000 0.503 272 D N 3.788 123.922 120.400 -0.444 0.000 2.277 272 D HA -0.044 4.570 4.640 -0.042 0.000 0.208 272 D C 1.117 177.140 176.300 -0.462 0.000 0.962 272 D CA 1.076 54.861 54.000 -0.358 0.000 0.865 272 D CB 0.229 40.895 40.800 -0.223 0.000 0.939 272 D HN 0.621 nan 8.370 nan 0.000 0.510 273 R N 0.412 120.355 120.500 -0.927 0.000 2.388 273 R HA 0.098 4.412 4.340 -0.042 0.000 0.247 273 R C 1.817 177.990 176.300 -0.212 0.000 0.931 273 R CA 0.080 55.835 56.100 -0.574 0.000 1.082 273 R CB 0.199 30.202 30.300 -0.495 0.000 1.135 273 R HN 0.066 nan 8.270 nan 0.000 0.525 274 S N 1.516 117.082 115.700 -0.224 0.000 2.419 274 S HA -0.177 4.268 4.470 -0.042 0.000 0.233 274 S C 1.729 176.472 174.600 0.239 0.000 1.016 274 S CA 1.209 59.497 58.200 0.146 0.000 0.974 274 S CB -0.299 62.799 63.200 -0.170 0.000 0.786 274 S HN 0.444 nan 8.310 nan 0.000 0.492 275 N N 1.920 120.674 118.700 0.091 0.000 2.443 275 N HA -0.163 4.552 4.740 -0.042 0.000 0.184 275 N C 1.084 176.657 175.510 0.105 0.000 1.037 275 N CA 1.206 54.308 53.050 0.086 0.000 0.896 275 N CB -0.548 37.952 38.487 0.022 0.000 0.959 275 N HN 0.659 nan 8.380 nan 0.000 0.442 276 E N -0.878 119.402 120.200 0.134 0.000 2.427 276 E HA -0.015 4.310 4.350 -0.042 0.000 0.196 276 E C -0.502 176.026 176.600 -0.119 0.000 1.028 276 E CA 0.315 56.712 56.400 -0.005 0.000 0.864 276 E CB 0.010 29.680 29.700 -0.050 0.000 0.813 276 E HN 0.397 nan 8.360 nan 0.000 0.514 277 W N 1.223 122.578 121.300 0.090 0.000 2.606 277 W HA 0.368 5.010 4.660 -0.029 0.000 0.332 277 W C 0.065 176.628 176.519 0.073 0.000 1.052 277 W CA -0.778 56.616 57.345 0.083 0.000 1.223 277 W CB 1.056 30.613 29.460 0.162 0.000 1.383 277 W HN -0.383 nan 8.180 nan 0.000 0.524 278 K N 2.971 123.525 120.400 0.257 0.000 2.156 278 K HA 0.543 4.838 4.320 -0.042 0.000 0.271 278 K C -0.716 176.008 176.600 0.206 0.000 0.995 278 K CA -0.551 55.847 56.287 0.185 0.000 0.890 278 K CB 0.933 33.493 32.500 0.101 0.000 1.073 278 K HN 0.373 nan 8.250 nan 0.000 0.454 279 I N 5.732 126.402 120.570 0.167 0.000 2.382 279 I HA 0.346 4.491 4.170 -0.042 0.000 0.285 279 I C -0.431 175.752 176.117 0.111 0.000 1.007 279 I CA -0.572 60.804 61.300 0.127 0.000 1.142 279 I CB 0.940 39.009 38.000 0.115 0.000 1.289 279 I HN 0.371 nan 8.210 nan 0.000 0.453 280 I N 4.220 124.849 120.570 0.097 0.000 2.530 280 I HA 0.379 4.524 4.170 -0.042 0.000 0.297 280 I C 0.082 176.264 176.117 0.107 0.000 1.011 280 I CA -0.546 60.809 61.300 0.092 0.000 1.107 280 I CB 2.196 40.242 38.000 0.077 0.000 1.285 280 I HN 0.459 nan 8.210 nan 0.000 0.436 281 S N 5.250 121.019 115.700 0.114 0.000 2.454 281 S HA 0.800 5.244 4.470 -0.042 0.000 0.306 281 S C -0.709 173.942 174.600 0.086 0.000 1.100 281 S CA -0.517 57.779 58.200 0.160 0.000 1.087 281 S CB 1.151 64.557 63.200 0.343 0.000 1.019 281 S HN 0.475 nan 8.310 nan 0.000 0.480 282 V N 1.884 121.857 119.914 0.100 0.000 3.040 282 V HA 1.016 5.111 4.120 -0.042 0.000 0.312 282 V C 0.817 176.914 176.094 0.006 0.000 1.115 282 V CA 0.036 62.359 62.300 0.037 0.000 0.998 282 V CB 0.866 32.724 31.823 0.059 0.000 1.042 282 V HN 1.342 nan 8.190 nan 0.000 0.433 283 G N 1.509 110.259 108.800 -0.083 0.000 2.799 283 G HA2 -0.101 3.834 3.960 -0.042 0.000 0.200 283 G HA3 -0.101 3.834 3.960 -0.042 0.000 0.200 283 G C 0.018 174.786 174.900 -0.220 0.000 1.206 283 G CA 0.388 45.402 45.100 -0.144 0.000 0.827 283 G HN 1.454 nan 8.290 nan 0.000 0.511 284 E N 0.425 120.502 120.200 -0.204 0.000 2.304 284 E HA 0.558 4.883 4.350 -0.042 0.000 0.277 284 E C -0.884 175.636 176.600 -0.134 0.000 0.898 284 E CA -0.851 55.431 56.400 -0.197 0.000 0.764 284 E CB 1.571 31.123 29.700 -0.246 0.000 1.216 284 E HN 0.118 nan 8.360 nan 0.000 0.419 285 K N 2.888 123.203 120.400 -0.142 0.000 2.447 285 K HA 0.127 4.422 4.320 -0.042 0.000 0.281 285 K C -1.118 175.418 176.600 -0.107 0.000 1.031 285 K CA 0.645 56.840 56.287 -0.154 0.000 1.019 285 K CB 0.048 32.475 32.500 -0.121 0.000 0.918 285 K HN 0.612 nan 8.250 nan 0.000 0.476 286 H N 0.291 119.286 119.070 -0.125 0.000 2.990 286 H HA 0.484 5.015 4.556 -0.043 0.000 0.343 286 H C -1.008 174.294 175.328 -0.044 0.000 1.270 286 H CA -1.221 54.755 56.048 -0.119 0.000 1.118 286 H CB 0.695 30.327 29.762 -0.217 0.000 1.861 286 H HN 0.334 nan 8.280 nan 0.000 0.544 287 K N 0.949 121.429 120.400 0.133 0.000 2.319 287 K HA 0.083 4.378 4.320 -0.042 0.000 0.265 287 K C -0.718 175.992 176.600 0.184 0.000 1.000 287 K CA -0.380 55.964 56.287 0.095 0.000 0.943 287 K CB 0.390 32.946 32.500 0.094 0.000 0.950 287 K HN 0.574 nan 8.250 nan 0.000 0.485 288 D N 1.529 121.985 120.400 0.093 0.000 2.443 288 D HA 0.101 4.715 4.640 -0.042 0.000 0.239 288 D C -0.076 176.370 176.300 0.243 0.000 1.136 288 D CA 0.343 54.431 54.000 0.147 0.000 0.879 288 D CB 0.410 41.240 40.800 0.051 0.000 1.195 288 D HN 0.257 nan 8.370 nan 0.000 0.443 289 I N 1.557 122.303 120.570 0.292 0.000 2.389 289 I HA 0.355 4.500 4.170 -0.042 0.000 0.288 289 I C 0.128 176.347 176.117 0.170 0.000 0.999 289 I CA -1.096 60.341 61.300 0.229 0.000 1.129 289 I CB 1.698 39.805 38.000 0.178 0.000 1.288 289 I HN 0.304 nan 8.210 nan 0.000 0.444 290 A N 7.063 129.937 122.820 0.090 0.000 2.454 290 A HA 0.393 4.688 4.320 -0.042 0.000 0.260 290 A C 0.721 178.206 177.584 -0.165 0.000 1.106 290 A CA 0.027 51.911 52.037 -0.256 0.000 0.780 290 A CB 0.166 19.062 19.000 -0.174 0.000 1.044 290 A HN 0.886 nan 8.150 nan 0.000 0.498 291 L N 2.484 123.585 121.223 -0.202 0.000 2.590 291 L HA 0.411 4.725 4.340 -0.042 0.000 0.227 291 L C 1.125 177.946 176.870 -0.081 0.000 1.099 291 L CA 0.650 55.437 54.840 -0.088 0.000 0.872 291 L CB -0.339 41.706 42.059 -0.025 0.000 1.088 291 L HN 1.075 nan 8.230 nan 0.000 0.479 292 G N 0.099 108.823 108.800 -0.127 0.000 2.515 292 G HA2 -0.099 3.836 3.960 -0.042 0.000 0.686 292 G HA3 -0.099 3.836 3.960 -0.042 0.000 0.686 292 G C -0.098 174.761 174.900 -0.069 0.000 1.274 292 G CA -0.572 44.478 45.100 -0.083 0.000 0.874 292 G HN 0.098 nan 8.290 nan 0.000 0.631 293 K N -0.950 119.422 120.400 -0.046 0.000 3.088 293 K HA -0.185 4.110 4.320 -0.042 0.000 0.273 293 K C 1.638 178.230 176.600 -0.012 0.000 1.111 293 K CA 1.935 58.206 56.287 -0.027 0.000 0.803 293 K CB -1.464 31.019 32.500 -0.028 0.000 1.226 293 K HN 2.712 nan 8.250 nan 0.000 0.485 294 G N -0.004 108.781 108.800 -0.025 0.000 2.189 294 G HA2 -0.328 3.607 3.960 -0.042 0.000 0.267 294 G HA3 -0.328 3.607 3.960 -0.042 0.000 0.267 294 G C 0.309 175.238 174.900 0.048 0.000 0.975 294 G CA 0.601 45.718 45.100 0.028 0.000 0.644 294 G HN 0.417 nan 8.290 nan 0.000 0.537 295 I N 0.742 121.296 120.570 -0.026 0.000 2.519 295 I HA 0.471 4.616 4.170 -0.042 0.000 0.287 295 I C 0.610 176.657 176.117 -0.118 0.000 1.047 295 I CA -0.508 60.807 61.300 0.026 0.000 1.381 295 I CB 0.791 38.825 38.000 0.058 0.000 1.417 295 I HN 0.107 nan 8.210 nan 0.000 0.540 296 H N 4.119 123.232 119.070 0.072 0.000 2.690 296 H HA 0.406 4.936 4.556 -0.043 0.000 0.368 296 H C -0.893 174.486 175.328 0.085 0.000 1.150 296 H CA -0.791 55.300 56.048 0.071 0.000 1.174 296 H CB 1.997 31.795 29.762 0.060 0.000 1.684 296 H HN 0.364 nan 8.280 nan 0.000 0.538 297 L N 3.090 124.438 121.223 0.207 0.000 2.342 297 L HA 0.259 4.574 4.340 -0.042 0.000 0.285 297 L C -0.725 176.267 176.870 0.203 0.000 1.095 297 L CA -0.371 54.583 54.840 0.190 0.000 0.843 297 L CB -0.304 41.866 42.059 0.185 0.000 1.201 297 L HN 0.539 nan 8.230 nan 0.000 0.445 298 N N 3.312 122.096 118.700 0.139 0.000 2.419 298 N HA 0.122 4.837 4.740 -0.042 0.000 0.264 298 N C -0.549 174.960 175.510 -0.002 0.000 1.031 298 N CA -0.147 52.941 53.050 0.064 0.000 0.951 298 N CB 1.559 40.077 38.487 0.051 0.000 1.101 298 N HN 0.604 nan 8.380 nan 0.000 0.488 299 S N 2.376 117.995 115.700 -0.135 0.000 2.489 299 S HA 0.312 4.757 4.470 -0.042 0.000 0.277 299 S C 1.029 175.524 174.600 -0.176 0.000 1.230 299 S CA -0.608 57.409 58.200 -0.305 0.000 1.053 299 S CB 0.196 62.917 63.200 -0.799 0.000 0.955 299 S HN 0.478 nan 8.310 nan 0.000 0.488 300 L N 4.913 126.067 121.223 -0.116 0.000 2.640 300 L HA 0.325 4.639 4.340 -0.042 0.000 0.230 300 L C 1.601 178.415 176.870 -0.093 0.000 1.123 300 L CA 0.167 54.960 54.840 -0.077 0.000 0.900 300 L CB -1.006 41.036 42.059 -0.029 0.000 1.146 300 L HN 1.045 nan 8.230 nan 0.000 0.484 301 G N 1.606 110.325 108.800 -0.135 0.000 2.564 301 G HA2 -0.383 3.551 3.960 -0.042 0.000 0.273 301 G HA3 -0.383 3.551 3.960 -0.042 0.000 0.273 301 G C -0.001 174.830 174.900 -0.115 0.000 1.242 301 G CA 0.057 45.078 45.100 -0.132 0.000 0.951 301 G HN 0.296 nan 8.290 nan 0.000 0.564 302 K N 0.482 120.809 120.400 -0.121 0.000 2.264 302 K HA 0.577 4.872 4.320 -0.042 0.000 0.277 302 K C 0.675 177.222 176.600 -0.088 0.000 1.067 302 K CA -0.576 55.632 56.287 -0.132 0.000 0.900 302 K CB 0.013 32.413 32.500 -0.167 0.000 1.124 302 K HN 0.464 nan 8.250 nan 0.000 0.469 303 L N 3.081 124.252 121.223 -0.086 0.000 2.466 303 L HA 0.202 4.517 4.340 -0.042 0.000 0.257 303 L C 0.983 177.845 176.870 -0.013 0.000 1.189 303 L CA -0.682 54.139 54.840 -0.031 0.000 0.813 303 L CB 0.843 42.910 42.059 0.014 0.000 1.118 303 L HN 0.756 nan 8.230 nan 0.000 0.471 304 T N -1.573 112.989 114.554 0.014 0.000 2.855 304 T HA 0.110 4.434 4.350 -0.042 0.000 0.314 304 T C 1.294 176.029 174.700 0.059 0.000 1.077 304 T CA -0.514 61.605 62.100 0.032 0.000 1.095 304 T CB 0.560 69.446 68.868 0.029 0.000 0.987 304 T HN 0.466 nan 8.240 nan 0.000 0.546 305 L N 0.638 121.907 121.223 0.077 0.000 2.187 305 L HA -0.121 4.194 4.340 -0.042 0.000 0.213 305 L C 2.771 179.651 176.870 0.017 0.000 1.100 305 L CA 1.492 56.401 54.840 0.117 0.000 0.765 305 L CB -0.646 41.488 42.059 0.125 0.000 0.904 305 L HN 0.736 nan 8.230 nan 0.000 0.437 306 E N -0.004 120.183 120.200 -0.022 0.000 2.028 306 E HA -0.181 4.144 4.350 -0.042 0.000 0.191 306 E C 1.856 178.334 176.600 -0.204 0.000 0.988 306 E CA 1.204 57.506 56.400 -0.164 0.000 0.799 306 E CB -0.187 29.503 29.700 -0.018 0.000 0.755 306 E HN 0.338 nan 8.360 nan 0.000 0.447 307 D N -0.328 120.031 120.400 -0.069 0.000 2.117 307 D HA -0.174 4.440 4.640 -0.042 0.000 0.197 307 D C 1.785 178.067 176.300 -0.029 0.000 0.987 307 D CA 0.863 54.836 54.000 -0.045 0.000 0.829 307 D CB -0.414 40.385 40.800 -0.001 0.000 0.961 307 D HN 0.145 nan 8.370 nan 0.000 0.460 308 Y N 1.857 122.070 120.300 -0.145 0.000 2.128 308 Y HA -0.231 4.289 4.550 -0.050 0.000 0.284 308 Y C 2.240 177.976 175.900 -0.274 0.000 1.154 308 Y CA 1.406 59.408 58.100 -0.163 0.000 1.149 308 Y CB -0.749 37.636 38.460 -0.125 0.000 0.976 308 Y HN -0.045 nan 8.280 nan 0.000 0.505 309 A N -0.162 122.395 122.820 -0.437 0.000 1.883 309 A HA -0.257 4.037 4.320 -0.042 0.000 0.217 309 A C 2.062 179.371 177.584 -0.457 0.000 1.186 309 A CA 2.145 53.794 52.037 -0.646 0.000 0.624 309 A CB -1.191 17.358 19.000 -0.751 0.000 0.822 309 A HN 0.573 nan 8.150 nan 0.000 0.444 310 D N -0.784 119.426 120.400 -0.318 0.000 2.097 310 D HA -0.149 4.465 4.640 -0.042 0.000 0.195 310 D C 1.752 177.985 176.300 -0.112 0.000 0.989 310 D CA 1.312 55.220 54.000 -0.153 0.000 0.827 310 D CB -0.216 40.525 40.800 -0.099 0.000 0.966 310 D HN 0.213 nan 8.370 nan 0.000 0.456 311 L N 0.252 121.401 121.223 -0.123 0.000 2.083 311 L HA -0.052 4.263 4.340 -0.042 0.000 0.209 311 L C 2.132 178.931 176.870 -0.117 0.000 1.083 311 L CA 1.419 56.216 54.840 -0.072 0.000 0.752 311 L CB -0.607 41.449 42.059 -0.007 0.000 0.899 311 L HN 0.214 nan 8.230 nan 0.000 0.433 312 L N -0.855 120.182 121.223 -0.310 0.000 2.046 312 L HA -0.244 4.070 4.340 -0.042 0.000 0.208 312 L C 2.547 179.376 176.870 -0.068 0.000 1.077 312 L CA 1.443 56.063 54.840 -0.367 0.000 0.747 312 L CB -0.571 40.860 42.059 -1.048 0.000 0.896 312 L HN 0.240 nan 8.230 nan 0.000 0.432 313 K N -0.121 120.289 120.400 0.016 0.000 2.147 313 K HA -0.146 4.149 4.320 -0.042 0.000 0.205 313 K C 2.147 178.818 176.600 0.119 0.000 1.049 313 K CA 1.158 57.555 56.287 0.183 0.000 0.936 313 K CB -0.097 32.515 32.500 0.186 0.000 0.722 313 K HN 0.359 nan 8.250 nan 0.000 0.446 314 R N 0.436 120.975 120.500 0.066 0.000 2.173 314 R HA 0.094 4.409 4.340 -0.042 0.000 0.208 314 R C 0.629 176.976 176.300 0.079 0.000 1.035 314 R CA 0.124 56.265 56.100 0.068 0.000 1.004 314 R CB 0.230 30.555 30.300 0.041 0.000 0.917 314 R HN -0.048 nan 8.270 nan 0.000 0.462 315 S N 0.048 115.790 115.700 0.071 0.000 2.584 315 S HA 0.155 4.600 4.470 -0.042 0.000 0.273 315 S C 0.693 175.371 174.600 0.130 0.000 1.311 315 S CA -0.543 57.708 58.200 0.085 0.000 1.034 315 S CB 1.856 65.094 63.200 0.062 0.000 0.939 315 S HN 0.070 nan 8.310 nan 0.000 0.513 316 S N 0.794 116.586 115.700 0.153 0.000 2.564 316 S HA 0.361 4.806 4.470 -0.042 0.000 0.231 316 S C 0.313 175.019 174.600 0.176 0.000 1.067 316 S CA -0.007 58.325 58.200 0.220 0.000 0.908 316 S CB 0.168 63.518 63.200 0.251 0.000 0.809 316 S HN 0.570 nan 8.310 nan 0.000 0.491 317 I N 1.220 121.857 120.570 0.112 0.000 2.608 317 I HA 0.611 4.756 4.170 -0.042 0.000 0.295 317 I C -0.112 175.998 176.117 -0.011 0.000 1.049 317 I CA -0.804 60.498 61.300 0.002 0.000 1.063 317 I CB 2.166 40.067 38.000 -0.166 0.000 1.248 317 I HN 0.162 nan 8.210 nan 0.000 0.424 318 G N 5.870 114.657 108.800 -0.022 0.000 2.524 318 G HA2 0.816 4.751 3.960 -0.042 0.000 0.310 318 G HA3 0.816 4.751 3.960 -0.042 0.000 0.310 318 G C -1.173 173.706 174.900 -0.035 0.000 1.279 318 G CA -0.455 44.640 45.100 -0.007 0.000 0.974 318 G HN 0.463 nan 8.290 nan 0.000 0.484 319 I N 1.165 121.728 120.570 -0.013 0.000 2.439 319 I HA 0.450 4.595 4.170 -0.042 0.000 0.285 319 I C -0.385 175.764 176.117 0.053 0.000 1.021 319 I CA -0.592 60.698 61.300 -0.017 0.000 1.091 319 I CB 2.205 40.169 38.000 -0.061 0.000 1.242 319 I HN 0.408 nan 8.210 nan 0.000 0.439 320 S N 7.385 123.114 115.700 0.048 0.000 2.720 320 S HA 0.649 5.094 4.470 -0.042 0.000 0.278 320 S C -0.935 173.706 174.600 0.067 0.000 1.172 320 S CA -0.460 57.803 58.200 0.106 0.000 1.019 320 S CB 0.809 64.037 63.200 0.046 0.000 1.049 320 S HN 0.428 nan 8.310 nan 0.000 0.483 321 L N 3.885 125.168 121.223 0.100 0.000 2.331 321 L HA 0.771 5.086 4.340 -0.042 0.000 0.275 321 L C -0.477 176.433 176.870 0.066 0.000 1.022 321 L CA -0.855 54.016 54.840 0.052 0.000 0.812 321 L CB 1.843 43.920 42.059 0.030 0.000 1.257 321 L HN 0.589 nan 8.230 nan 0.000 0.435 322 M N 4.185 123.797 119.600 0.020 0.000 2.134 322 M HA 0.382 4.837 4.480 -0.042 0.000 0.249 322 M C -1.295 174.968 176.300 -0.062 0.000 0.955 322 M CA -0.306 54.997 55.300 0.004 0.000 1.037 322 M CB 0.848 33.454 32.600 0.009 0.000 2.110 322 M HN 0.226 nan 8.290 nan 0.000 0.449 323 I N 3.116 123.633 120.570 -0.087 0.000 2.349 323 I HA 0.432 4.577 4.170 -0.042 0.000 0.302 323 I C 0.177 176.021 176.117 -0.454 0.000 1.180 323 I CA 0.247 61.419 61.300 -0.214 0.000 1.405 323 I CB -1.819 36.113 38.000 -0.112 0.000 1.474 323 I HN 0.799 nan 8.210 nan 0.000 0.632 324 S N 7.663 122.952 115.700 -0.684 0.000 2.714 324 S HA 0.311 4.755 4.470 -0.042 0.000 0.284 324 S C -2.444 171.932 174.600 -0.374 0.000 1.019 324 S CA -0.616 57.209 58.200 -0.626 0.000 0.856 324 S CB 1.581 64.661 63.200 -0.199 0.000 1.075 324 S HN 0.201 nan 8.310 nan 0.000 0.455 325 P HA -0.074 nan 4.420 nan 0.000 0.220 325 P C 0.549 177.805 177.300 -0.074 0.000 1.148 325 P CA 0.809 63.843 63.100 -0.109 0.000 0.803 325 P CB -0.479 31.042 31.700 -0.298 0.000 0.782 326 H N 2.025 121.016 119.070 -0.133 0.000 2.897 326 H HA 0.028 4.555 4.556 -0.048 0.000 0.347 326 H C -1.228 174.009 175.328 -0.151 0.000 1.068 326 H CA -0.755 55.232 56.048 -0.102 0.000 1.426 326 H CB 1.105 30.838 29.762 -0.048 0.000 1.410 326 H HN -0.024 nan 8.280 nan 0.000 0.597 327 P HA -0.098 nan 4.420 nan 0.000 0.224 327 P C 0.020 177.232 177.300 -0.146 0.000 1.157 327 P CA 1.210 64.104 63.100 -0.342 0.000 0.799 327 P CB 0.164 31.540 31.700 -0.540 0.000 0.809 328 S N -1.724 114.023 115.700 0.078 0.000 3.799 328 S HA -0.223 4.221 4.470 -0.042 0.000 0.726 328 S C 0.349 174.835 174.600 -0.189 0.000 1.480 328 S CA 0.382 58.584 58.200 0.003 0.000 1.488 328 S CB -2.002 61.231 63.200 0.055 0.000 0.408 328 S HN 0.104 nan 8.310 nan 0.000 0.868 329 Y N 0.758 121.122 120.300 0.106 0.000 2.301 329 Y HA 0.232 4.761 4.550 -0.036 0.000 0.295 329 Y C -0.331 175.574 175.900 0.009 0.000 1.126 329 Y CA 0.959 59.121 58.100 0.103 0.000 1.154 329 Y CB -1.673 36.895 38.460 0.181 0.000 1.075 329 Y HN 0.487 nan 8.280 nan 0.000 0.534 330 P HA -0.153 nan 4.420 nan 0.000 0.216 330 P C -1.453 175.830 177.300 -0.028 0.000 1.153 330 P CA 2.254 65.297 63.100 -0.095 0.000 0.858 330 P CB -1.137 30.211 31.700 -0.587 0.000 0.789 331 P HA -0.135 nan 4.420 nan 0.000 0.216 331 P C 1.496 178.776 177.300 -0.034 0.000 1.150 331 P CA 1.318 64.388 63.100 -0.050 0.000 0.837 331 P CB -0.560 31.087 31.700 -0.087 0.000 0.786 332 L N -0.731 120.468 121.223 -0.041 0.000 2.072 332 L HA -0.121 4.194 4.340 -0.042 0.000 0.205 332 L C 2.387 179.324 176.870 0.112 0.000 1.079 332 L CA 1.479 56.269 54.840 -0.083 0.000 0.752 332 L CB -1.100 40.730 42.059 -0.381 0.000 0.906 332 L HN -0.011 nan 8.230 nan 0.000 0.436 333 E N 0.283 120.604 120.200 0.202 0.000 2.051 333 E HA -0.239 4.085 4.350 -0.042 0.000 0.192 333 E C 2.288 179.061 176.600 0.289 0.000 0.991 333 E CA 1.434 58.031 56.400 0.327 0.000 0.799 333 E CB -0.212 29.645 29.700 0.262 0.000 0.748 333 E HN 0.448 nan 8.360 nan 0.000 0.449 334 M N 0.585 120.266 119.600 0.135 0.000 2.117 334 M HA -0.164 4.291 4.480 -0.042 0.000 0.262 334 M C 2.556 178.920 176.300 0.107 0.000 1.065 334 M CA 1.520 56.878 55.300 0.096 0.000 1.114 334 M CB -0.315 32.312 32.600 0.045 0.000 1.361 334 M HN 0.150 nan 8.290 nan 0.000 0.408 335 A N -0.494 122.327 122.820 0.002 0.000 1.940 335 A HA -0.202 4.093 4.320 -0.042 0.000 0.219 335 A C 1.576 178.977 177.584 -0.306 0.000 1.176 335 A CA 1.804 53.700 52.037 -0.234 0.000 0.631 335 A CB -1.125 17.560 19.000 -0.524 0.000 0.814 335 A HN 0.533 nan 8.150 nan 0.000 0.446 336 H N -2.919 116.088 119.070 -0.104 0.000 2.556 336 H HA 0.186 4.715 4.556 -0.046 0.000 0.268 336 H C 0.459 175.764 175.328 -0.039 0.000 0.996 336 H CA 0.683 56.722 56.048 -0.016 0.000 1.157 336 H CB -0.087 29.739 29.762 0.106 0.000 1.355 336 H HN 0.549 nan 8.280 nan 0.000 0.597 337 F N -0.906 119.092 119.950 0.080 0.000 2.639 337 F HA 0.278 4.777 4.527 -0.047 0.000 0.302 337 F C 1.478 177.309 175.800 0.050 0.000 1.097 337 F CA 0.305 58.338 58.000 0.056 0.000 1.294 337 F CB 0.940 39.944 39.000 0.008 0.000 1.027 337 F HN 0.208 nan 8.300 nan 0.000 0.550 338 G N 0.654 109.548 108.800 0.157 0.000 2.141 338 G HA2 -0.268 3.667 3.960 -0.042 0.000 0.242 338 G HA3 -0.268 3.667 3.960 -0.042 0.000 0.242 338 G C -0.146 174.841 174.900 0.144 0.000 0.982 338 G CA -0.397 44.784 45.100 0.134 0.000 0.662 338 G HN 0.124 nan 8.290 nan 0.000 0.527 339 L N 0.950 122.253 121.223 0.134 0.000 2.350 339 L HA 0.601 4.916 4.340 -0.042 0.000 0.275 339 L C 0.979 177.901 176.870 0.087 0.000 1.099 339 L CA -0.674 54.235 54.840 0.115 0.000 0.808 339 L CB 0.705 42.818 42.059 0.091 0.000 1.149 339 L HN 0.028 nan 8.230 nan 0.000 0.442 340 R N 2.143 122.695 120.500 0.087 0.000 2.267 340 R HA 0.376 4.690 4.340 -0.042 0.000 0.319 340 R C -1.033 175.277 176.300 0.016 0.000 1.067 340 R CA -0.386 55.747 56.100 0.056 0.000 0.936 340 R CB 0.617 30.952 30.300 0.058 0.000 1.006 340 R HN 0.321 nan 8.270 nan 0.000 0.452 341 V N 5.728 125.645 119.914 0.005 0.000 2.417 341 V HA 0.406 4.501 4.120 -0.042 0.000 0.291 341 V C 0.731 176.806 176.094 -0.032 0.000 1.024 341 V CA -0.745 61.546 62.300 -0.015 0.000 0.861 341 V CB 1.830 33.643 31.823 -0.016 0.000 0.985 341 V HN 0.557 nan 8.190 nan 0.000 0.436 342 I N 4.278 124.818 120.570 -0.051 0.000 2.325 342 I HA 0.475 4.619 4.170 -0.042 0.000 0.291 342 I C 0.462 176.552 176.117 -0.046 0.000 1.019 342 I CA 0.548 61.812 61.300 -0.058 0.000 1.302 342 I CB 1.424 39.371 38.000 -0.088 0.000 1.401 342 I HN 0.714 nan 8.210 nan 0.000 0.485 343 T N 5.336 119.863 114.554 -0.045 0.000 2.696 343 T HA 0.417 4.741 4.350 -0.042 0.000 0.291 343 T C -1.390 173.286 174.700 -0.041 0.000 1.095 343 T CA -0.818 61.256 62.100 -0.043 0.000 1.026 343 T CB 1.571 70.401 68.868 -0.063 0.000 1.390 343 T HN 0.752 nan 8.240 nan 0.000 0.513 344 N N 1.266 119.945 118.700 -0.034 0.000 2.272 344 N HA 0.399 5.113 4.740 -0.042 0.000 0.305 344 N C -1.053 174.449 175.510 -0.012 0.000 1.103 344 N CA -0.774 52.268 53.050 -0.014 0.000 0.791 344 N CB 1.808 40.304 38.487 0.015 0.000 1.356 344 N HN 0.495 nan 8.380 nan 0.000 0.486 345 K N 0.666 121.064 120.400 -0.004 0.000 2.258 345 K HA 0.108 4.403 4.320 -0.042 0.000 0.264 345 K C -1.277 175.376 176.600 0.089 0.000 1.007 345 K CA 0.070 56.357 56.287 0.001 0.000 0.941 345 K CB 0.501 32.988 32.500 -0.022 0.000 0.966 345 K HN 0.609 nan 8.250 nan 0.000 0.480 346 Y N 2.322 122.586 120.300 -0.061 0.000 2.298 346 Y HA 0.031 4.545 4.550 -0.060 0.000 0.322 346 Y C -0.097 175.791 175.900 -0.019 0.000 1.138 346 Y CA -0.307 57.769 58.100 -0.040 0.000 1.127 346 Y CB 0.560 38.987 38.460 -0.054 0.000 1.178 346 Y HN 0.826 nan 8.280 nan 0.000 0.428 347 E N 1.475 121.452 120.200 -0.372 0.000 3.357 347 E HA -0.404 3.921 4.350 -0.042 0.000 0.416 347 E C 0.799 177.374 176.600 -0.041 0.000 1.565 347 E CA 1.925 58.218 56.400 -0.179 0.000 1.422 347 E CB -0.860 28.828 29.700 -0.019 0.000 1.536 347 E HN 0.908 nan 8.360 nan 0.000 0.459 348 N N 2.690 121.415 118.700 0.042 0.000 2.494 348 N HA -0.077 4.637 4.740 -0.042 0.000 0.182 348 N C 0.741 176.263 175.510 0.020 0.000 1.076 348 N CA 0.679 53.747 53.050 0.030 0.000 0.908 348 N CB 0.093 38.609 38.487 0.047 0.000 0.967 348 N HN 0.265 nan 8.380 nan 0.000 0.449 349 K N 1.021 121.429 120.400 0.014 0.000 2.258 349 K HA 0.062 4.356 4.320 -0.042 0.000 0.284 349 K C -1.355 175.194 176.600 -0.085 0.000 1.051 349 K CA -0.291 55.961 56.287 -0.059 0.000 0.923 349 K CB 0.584 33.033 32.500 -0.085 0.000 1.046 349 K HN -0.152 nan 8.250 nan 0.000 0.474 350 D N 5.771 126.093 120.400 -0.130 0.000 2.328 350 D HA 0.112 4.727 4.640 -0.042 0.000 0.243 350 D C 0.578 176.758 176.300 -0.201 0.000 1.324 350 D CA -0.396 53.534 54.000 -0.117 0.000 0.966 350 D CB 0.765 41.544 40.800 -0.035 0.000 1.324 350 D HN 0.584 nan 8.370 nan 0.000 0.549 351 L N 1.795 122.818 121.223 -0.333 0.000 2.622 351 L HA -0.058 4.257 4.340 -0.042 0.000 0.233 351 L C 2.238 179.059 176.870 -0.082 0.000 1.156 351 L CA 0.625 55.196 54.840 -0.449 0.000 0.866 351 L CB -0.436 41.343 42.059 -0.465 0.000 0.980 351 L HN 0.300 nan 8.230 nan 0.000 0.448 352 S N 0.682 116.368 115.700 -0.024 0.000 2.402 352 S HA -0.166 4.279 4.470 -0.042 0.000 0.229 352 S C 1.408 176.072 174.600 0.106 0.000 1.021 352 S CA 1.347 59.571 58.200 0.040 0.000 0.974 352 S CB -0.563 62.648 63.200 0.018 0.000 0.800 352 S HN 0.651 nan 8.310 nan 0.000 0.484 353 N N -0.829 117.967 118.700 0.159 0.000 2.322 353 N HA 0.162 4.876 4.740 -0.042 0.000 0.194 353 N C 0.523 176.229 175.510 0.326 0.000 1.126 353 N CA -0.156 53.013 53.050 0.197 0.000 0.845 353 N CB -0.414 38.169 38.487 0.161 0.000 0.976 353 N HN 0.420 nan 8.380 nan 0.000 0.475 354 W N 0.336 121.667 121.300 0.051 0.000 2.576 354 W HA 0.267 4.930 4.660 0.005 0.000 0.275 354 W C 0.636 177.213 176.519 0.097 0.000 1.241 354 W CA 0.609 58.002 57.345 0.079 0.000 1.328 354 W CB -0.023 29.484 29.460 0.079 0.000 1.092 354 W HN 0.141 nan 8.180 nan 0.000 0.586 355 H N -1.170 118.013 119.070 0.190 0.000 3.123 355 H HA 0.087 4.617 4.556 -0.044 0.000 0.346 355 H C 1.079 176.422 175.328 0.026 0.000 1.138 355 H CA 0.550 56.629 56.048 0.053 0.000 1.273 355 H CB 1.551 31.312 29.762 -0.001 0.000 1.926 355 H HN -0.115 nan 8.280 nan 0.000 0.524 356 S N 2.707 118.324 115.700 -0.138 0.000 2.423 356 S HA -0.126 4.318 4.470 -0.042 0.000 0.231 356 S C 1.123 175.787 174.600 0.107 0.000 1.014 356 S CA 1.022 59.210 58.200 -0.020 0.000 0.965 356 S CB 0.098 63.240 63.200 -0.097 0.000 0.785 356 S HN 0.534 nan 8.310 nan 0.000 0.495 357 N N 1.263 120.150 118.700 0.312 0.000 2.512 357 N HA 0.232 4.946 4.740 -0.042 0.000 0.183 357 N C -0.003 175.579 175.510 0.120 0.000 1.073 357 N CA 0.355 53.535 53.050 0.216 0.000 0.911 357 N CB -0.285 38.331 38.487 0.216 0.000 0.964 357 N HN 0.548 nan 8.380 nan 0.000 0.447 358 I N 1.242 121.889 120.570 0.129 0.000 2.325 358 I HA 0.112 4.257 4.170 -0.042 0.000 0.291 358 I C -0.347 175.786 176.117 0.028 0.000 1.019 358 I CA -0.534 60.797 61.300 0.051 0.000 1.302 358 I CB 1.317 39.343 38.000 0.044 0.000 1.401 358 I HN -0.338 nan 8.210 nan 0.000 0.485 359 V N 5.578 125.493 119.914 0.001 0.000 2.350 359 V HA 0.203 4.298 4.120 -0.042 0.000 0.276 359 V C 0.271 176.349 176.094 -0.027 0.000 1.028 359 V CA -0.313 61.981 62.300 -0.011 0.000 0.860 359 V CB 1.356 33.166 31.823 -0.021 0.000 0.990 359 V HN 0.756 nan 8.190 nan 0.000 0.453 360 S N 6.311 121.996 115.700 -0.026 0.000 2.438 360 S HA 0.626 5.071 4.470 -0.042 0.000 0.316 360 S C -0.547 174.035 174.600 -0.030 0.000 1.084 360 S CA -0.614 57.564 58.200 -0.036 0.000 1.107 360 S CB 0.272 63.446 63.200 -0.044 0.000 0.981 360 S HN 0.582 nan 8.310 nan 0.000 0.466 361 L N 4.972 126.177 121.223 -0.031 0.000 2.290 361 L HA 0.401 4.716 4.340 -0.042 0.000 0.284 361 L C 1.467 178.324 176.870 -0.021 0.000 1.078 361 L CA -0.273 54.551 54.840 -0.026 0.000 0.815 361 L CB 1.171 43.212 42.059 -0.030 0.000 1.162 361 L HN 0.781 nan 8.230 nan 0.000 0.435 362 E N 1.961 122.148 120.200 -0.021 0.000 2.075 362 E HA -0.119 4.206 4.350 -0.042 0.000 0.190 362 E C 0.591 177.180 176.600 -0.018 0.000 0.969 362 E CA 0.240 56.627 56.400 -0.021 0.000 0.815 362 E CB 0.431 30.117 29.700 -0.024 0.000 0.776 362 E HN 0.569 nan 8.360 nan 0.000 0.457 363 Q N 1.395 121.185 119.800 -0.018 0.000 2.361 363 Q HA 0.209 4.524 4.340 -0.042 0.000 0.250 363 Q C -1.527 174.464 176.000 -0.015 0.000 1.023 363 Q CA -0.062 55.731 55.803 -0.016 0.000 0.915 363 Q CB 0.903 29.632 28.738 -0.016 0.000 1.238 363 Q HN 0.136 nan 8.270 nan 0.000 0.451 364 L N 5.630 126.847 121.223 -0.010 0.000 2.287 364 L HA 0.472 4.787 4.340 -0.042 0.000 0.280 364 L C -1.344 175.518 176.870 -0.014 0.000 1.055 364 L CA 0.025 54.859 54.840 -0.010 0.000 0.863 364 L CB 0.027 42.089 42.059 0.004 0.000 1.245 364 L HN 0.834 nan 8.230 nan 0.000 0.432 365 N N 2.538 121.225 118.700 -0.021 0.000 2.610 365 N HA 0.590 5.305 4.740 -0.042 0.000 0.264 365 N C -2.674 172.819 175.510 -0.030 0.000 1.348 365 N CA -1.759 51.277 53.050 -0.023 0.000 0.819 365 N CB 0.850 39.326 38.487 -0.018 0.000 1.521 365 N HN -0.113 nan 8.380 nan 0.000 0.497 366 P HA -0.123 nan 4.420 nan 0.000 0.216 366 P C 0.474 177.760 177.300 -0.025 0.000 1.153 366 P CA 1.574 64.653 63.100 -0.035 0.000 0.858 366 P CB 0.248 31.929 31.700 -0.033 0.000 0.789 367 E N -0.775 119.414 120.200 -0.018 0.000 2.077 367 E HA -0.161 4.164 4.350 -0.042 0.000 0.193 367 E C 1.879 178.470 176.600 -0.014 0.000 0.989 367 E CA 1.153 57.547 56.400 -0.010 0.000 0.800 367 E CB -0.836 28.859 29.700 -0.008 0.000 0.746 367 E HN 0.243 nan 8.360 nan 0.000 0.452 368 N N 0.316 119.004 118.700 -0.021 0.000 2.142 368 N HA -0.073 4.642 4.740 -0.042 0.000 0.186 368 N C 1.861 177.347 175.510 -0.040 0.000 1.023 368 N CA 0.886 53.920 53.050 -0.026 0.000 0.852 368 N CB -0.148 38.323 38.487 -0.025 0.000 0.998 368 N HN 0.202 nan 8.380 nan 0.000 0.424 369 I N 1.056 121.597 120.570 -0.049 0.000 2.226 369 I HA -0.231 3.914 4.170 -0.042 0.000 0.245 369 I C 2.319 178.382 176.117 -0.090 0.000 1.100 369 I CA 1.002 62.256 61.300 -0.076 0.000 1.374 369 I CB -0.384 37.566 38.000 -0.082 0.000 1.057 369 I HN 0.054 nan 8.210 nan 0.000 0.413 370 A N 0.510 123.304 122.820 -0.043 0.000 1.877 370 A HA -0.277 4.017 4.320 -0.042 0.000 0.216 370 A C 2.350 179.946 177.584 0.020 0.000 1.186 370 A CA 2.046 54.095 52.037 0.020 0.000 0.620 370 A CB -0.703 18.339 19.000 0.070 0.000 0.822 370 A HN 0.521 nan 8.150 nan 0.000 0.443 371 E N -0.736 119.460 120.200 -0.006 0.000 2.031 371 E HA -0.181 4.144 4.350 -0.042 0.000 0.193 371 E C 2.015 178.586 176.600 -0.049 0.000 0.994 371 E CA 1.800 58.191 56.400 -0.015 0.000 0.800 371 E CB -0.274 29.418 29.700 -0.013 0.000 0.752 371 E HN 0.524 nan 8.360 nan 0.000 0.447 372 T N 1.741 116.257 114.554 -0.065 0.000 2.699 372 T HA -0.199 4.126 4.350 -0.042 0.000 0.268 372 T C 1.780 176.395 174.700 -0.142 0.000 1.036 372 T CA 1.279 63.328 62.100 -0.086 0.000 1.147 372 T CB -0.331 68.487 68.868 -0.083 0.000 0.862 372 T HN 0.102 nan 8.240 nan 0.000 0.446 373 L N 1.109 122.213 121.223 -0.198 0.000 2.042 373 L HA -0.048 4.267 4.340 -0.042 0.000 0.210 373 L C 2.492 179.156 176.870 -0.343 0.000 1.076 373 L CA 1.395 56.015 54.840 -0.367 0.000 0.749 373 L CB -0.812 40.891 42.059 -0.593 0.000 0.893 373 L HN 0.099 nan 8.230 nan 0.000 0.432 374 V N -0.425 119.374 119.914 -0.192 0.000 2.343 374 V HA -0.296 3.799 4.120 -0.042 0.000 0.247 374 V C 2.448 178.392 176.094 -0.250 0.000 1.051 374 V CA 1.930 64.024 62.300 -0.343 0.000 1.036 374 V CB -0.537 31.153 31.823 -0.222 0.000 0.654 374 V HN 0.514 nan 8.190 nan 0.000 0.451 375 E N 0.028 120.151 120.200 -0.130 0.000 2.051 375 E HA -0.214 4.110 4.350 -0.042 0.000 0.192 375 E C 2.246 178.816 176.600 -0.049 0.000 0.991 375 E CA 1.415 57.779 56.400 -0.059 0.000 0.799 375 E CB -0.250 29.427 29.700 -0.038 0.000 0.748 375 E HN 0.493 nan 8.360 nan 0.000 0.449 376 L N 0.487 121.650 121.223 -0.101 0.000 2.046 376 L HA -0.225 4.089 4.340 -0.042 0.000 0.208 376 L C 2.692 179.545 176.870 -0.028 0.000 1.077 376 L CA 0.779 55.578 54.840 -0.068 0.000 0.747 376 L CB -0.488 41.492 42.059 -0.131 0.000 0.896 376 L HN 0.326 nan 8.230 nan 0.000 0.432 377 C N -0.531 118.652 119.300 -0.195 0.000 2.413 377 C HA -0.190 4.245 4.460 -0.042 0.000 0.276 377 C C 2.959 178.147 174.990 0.330 0.000 1.236 377 C CA 0.649 59.622 59.018 -0.074 0.000 1.735 377 C CB -0.584 26.889 27.740 -0.445 0.000 2.031 377 C HN 0.485 nan 8.230 nan 0.000 0.474 378 M N 1.441 121.154 119.600 0.190 0.000 2.213 378 M HA -0.101 4.354 4.480 -0.042 0.000 0.263 378 M C 2.374 178.815 176.300 0.236 0.000 1.062 378 M CA 1.949 57.402 55.300 0.255 0.000 1.105 378 M CB -1.343 31.361 32.600 0.173 0.000 1.385 378 M HN 0.630 nan 8.290 nan 0.000 0.417 379 S N -0.581 115.237 115.700 0.196 0.000 2.555 379 S HA -0.091 4.354 4.470 -0.042 0.000 0.230 379 S C 1.604 176.339 174.600 0.225 0.000 0.978 379 S CA 0.115 58.414 58.200 0.166 0.000 0.934 379 S CB -0.943 62.327 63.200 0.117 0.000 0.766 379 S HN 0.468 nan 8.310 nan 0.000 0.533 380 F N 2.599 122.664 119.950 0.192 0.000 2.699 380 F HA 0.201 4.701 4.527 -0.044 0.000 0.298 380 F C 0.385 176.277 175.800 0.153 0.000 1.154 380 F CA 0.199 58.329 58.000 0.217 0.000 1.457 380 F CB -0.646 38.593 39.000 0.400 0.000 1.106 380 F HN 0.247 nan 8.300 nan 0.000 0.585 389 E N 1.898 122.066 120.200 -0.054 0.000 1.996 389 E HA 0.067 4.392 4.350 -0.042 0.000 0.197 389 E C -0.037 176.468 176.600 -0.159 0.000 1.002 389 E CA 1.382 57.731 56.400 -0.085 0.000 0.840 389 E CB -0.039 29.625 29.700 -0.060 0.000 0.786 389 E HN 0.240 nan 8.360 nan 0.000 0.469 390 S N -1.033 114.522 115.700 -0.242 0.000 2.509 390 S HA 0.580 5.024 4.470 -0.042 0.000 0.297 390 S C -0.998 173.330 174.600 -0.454 0.000 1.118 390 S CA -0.594 57.455 58.200 -0.251 0.000 1.074 390 S CB 1.641 64.752 63.200 -0.149 0.000 1.038 390 S HN 0.216 nan 8.310 nan 0.000 0.498 391 S N 1.825 117.355 115.700 -0.282 0.000 2.547 391 S HA 0.506 4.950 4.470 -0.042 0.000 0.281 391 S C -0.920 173.634 174.600 -0.076 0.000 1.118 391 S CA -0.723 57.347 58.200 -0.216 0.000 0.947 391 S CB 0.581 63.714 63.200 -0.112 0.000 1.053 391 S HN 0.601 nan 8.310 nan 0.000 0.482 392 N N 3.143 121.822 118.700 -0.035 0.000 2.351 392 N HA 0.283 4.998 4.740 -0.042 0.000 0.254 392 N C -0.306 175.147 175.510 -0.095 0.000 1.241 392 N CA 0.051 53.078 53.050 -0.038 0.000 0.883 392 N CB 0.596 39.073 38.487 -0.017 0.000 1.202 392 N HN 0.792 nan 8.380 nan 0.000 0.512 393 M N -2.122 117.398 119.600 -0.134 0.000 3.189 393 M HA 0.407 4.861 4.480 -0.042 0.000 0.365 393 M C 0.277 176.276 176.300 -0.502 0.000 1.447 393 M CA -0.353 54.678 55.300 -0.448 0.000 0.739 393 M CB 0.672 32.953 32.600 -0.530 0.000 1.411 393 M HN -0.291 nan 8.290 nan 0.000 0.494 394 M N 0.880 120.377 119.600 -0.171 0.000 2.149 394 M HA -0.086 4.369 4.480 -0.042 0.000 0.261 394 M C 1.925 178.166 176.300 -0.098 0.000 1.064 394 M CA 1.928 57.187 55.300 -0.069 0.000 1.102 394 M CB -1.370 31.238 32.600 0.014 0.000 1.369 394 M HN 0.809 nan 8.290 nan 0.000 0.408 395 F N -0.859 119.120 119.950 0.048 0.000 2.225 395 F HA -0.278 4.221 4.527 -0.047 0.000 0.302 395 F C 2.273 178.131 175.800 0.097 0.000 1.068 395 F CA 1.245 59.276 58.000 0.051 0.000 1.327 395 F CB -1.724 37.296 39.000 0.033 0.000 1.043 395 F HN 0.096 nan 8.300 nan 0.000 0.506 396 Y N 2.676 122.570 120.300 -0.678 0.000 2.352 396 Y HA -0.037 4.496 4.550 -0.028 0.000 0.292 396 Y C 1.657 177.456 175.900 -0.169 0.000 1.136 396 Y CA 1.350 59.226 58.100 -0.374 0.000 1.227 396 Y CB -0.155 37.974 38.460 -0.551 0.000 0.991 396 Y HN 0.340 nan 8.280 nan 0.000 0.545 397 I N -2.299 118.136 120.570 -0.225 0.000 3.817 397 I HA 0.411 4.556 4.170 -0.042 0.000 0.325 397 I C -0.572 175.482 176.117 -0.105 0.000 1.550 397 I CA -0.396 60.763 61.300 -0.236 0.000 1.100 397 I CB -0.112 37.782 38.000 -0.178 0.000 1.216 397 I HN -0.098 nan 8.210 nan 0.000 0.481 403 F N 3.106 122.874 119.950 -0.303 0.000 2.983 403 F HA 0.285 4.786 4.527 -0.042 0.000 0.307 403 F C 1.668 177.009 175.800 -0.765 0.000 1.218 403 F CA -0.106 57.420 58.000 -0.790 0.000 1.323 403 F CB 1.086 39.677 39.000 -0.681 0.000 0.989 403 F HN 0.084 nan 8.300 nan 0.000 0.509 404 S N -0.296 115.201 115.700 -0.338 0.000 2.507 404 S HA -0.208 4.237 4.470 -0.042 0.000 0.235 404 S C 1.575 176.081 174.600 -0.157 0.000 0.988 404 S CA 0.630 58.720 58.200 -0.182 0.000 0.944 404 S CB -0.942 62.226 63.200 -0.054 0.000 0.762 404 S HN 0.600 nan 8.310 nan 0.000 0.526 405 F N 0.160 120.073 119.950 -0.062 0.000 2.743 405 F HA 0.406 4.907 4.527 -0.043 0.000 0.297 405 F C 1.719 177.363 175.800 -0.260 0.000 1.131 405 F CA -0.653 57.255 58.000 -0.153 0.000 1.426 405 F CB -0.559 38.309 39.000 -0.220 0.000 1.116 405 F HN 0.014 nan 8.300 nan 0.000 0.583 406 I N 2.043 122.271 120.570 -0.571 0.000 2.113 406 I HA -0.312 3.832 4.170 -0.042 0.000 0.242 406 I C 2.216 178.178 176.117 -0.257 0.000 1.064 406 I CA 1.684 62.668 61.300 -0.527 0.000 1.320 406 I CB -1.109 36.443 38.000 -0.748 0.000 1.028 406 I HN 0.288 nan 8.210 nan 0.000 0.406 407 K N 0.162 120.461 120.400 -0.169 0.000 2.097 407 K HA -0.201 4.094 4.320 -0.042 0.000 0.205 407 K C 1.991 178.609 176.600 0.030 0.000 1.050 407 K CA 1.188 57.451 56.287 -0.040 0.000 0.938 407 K CB -0.192 32.287 32.500 -0.035 0.000 0.718 407 K HN 0.358 nan 8.250 nan 0.000 0.442 408 E N 1.177 121.394 120.200 0.028 0.000 2.153 408 E HA -0.171 4.154 4.350 -0.042 0.000 0.194 408 E C 1.788 178.449 176.600 0.101 0.000 0.988 408 E CA 0.858 57.311 56.400 0.089 0.000 0.811 408 E CB 0.074 29.860 29.700 0.143 0.000 0.746 408 E HN 0.287 nan 8.360 nan 0.000 0.466 409 I N 0.777 121.370 120.570 0.037 0.000 2.406 409 I HA -0.167 3.977 4.170 -0.042 0.000 0.249 409 I C 2.064 178.299 176.117 0.198 0.000 1.122 409 I CA 0.817 62.173 61.300 0.094 0.000 1.431 409 I CB -0.244 37.799 38.000 0.071 0.000 1.087 409 I HN 0.117 nan 8.210 nan 0.000 0.424 410 E N 0.970 121.310 120.200 0.234 0.000 2.209 410 E HA -0.207 4.118 4.350 -0.042 0.000 0.196 410 E C 1.670 178.439 176.600 0.282 0.000 0.993 410 E CA 0.894 57.489 56.400 0.325 0.000 0.819 410 E CB -0.032 29.895 29.700 0.379 0.000 0.745 410 E HN 0.489 nan 8.360 nan 0.000 0.477 411 E N 0.629 120.943 120.200 0.192 0.000 2.418 411 E HA -0.088 4.236 4.350 -0.042 0.000 0.197 411 E C 1.121 177.811 176.600 0.151 0.000 1.026 411 E CA 0.632 57.123 56.400 0.152 0.000 0.862 411 E CB 0.036 29.806 29.700 0.118 0.000 0.799 411 E HN 0.244 nan 8.360 nan 0.000 0.518 412 K N 0.326 120.827 120.400 0.167 0.000 2.358 412 K HA 0.254 4.548 4.320 -0.042 0.000 0.197 412 K C 0.693 177.381 176.600 0.147 0.000 1.025 412 K CA 0.029 56.409 56.287 0.155 0.000 1.104 412 K CB 0.713 33.319 32.500 0.175 0.000 0.855 412 K HN -0.015 nan 8.250 nan 0.000 0.531 413 L N 0.000 121.322 121.223 0.165 0.000 2.949 413 L HA 0.000 4.315 4.340 -0.042 0.000 0.249 413 L CA 0.000 54.931 54.840 0.151 0.000 0.813 413 L CB 0.000 42.093 42.059 0.056 0.000 0.961 413 L HN 0.000 nan 8.230 nan 0.000 0.502