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 3afg_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPAVRNVSQQ KNYGLLTPGL FKKVQRMSWD QEVSTIIMFD NQADKEKAVE DATA SEQUENCE ILDFLGAKIK YNYHIIPALA VKIKVKDLLI IAGLMDXXXX XXAQLSGVQF DATA SEQUENCE IQEDYVVKVA VETXXXXXXA AQVMATNMWN LGYDGSGITI GIIDTGIDAS DATA SEQUENCE HPDLQGKVIG WVDFVNGKTT PYDDNGHGTH VASIAAGTGA ASNGKYKGMA DATA SEQUENCE PGAKLVGIKV LNGQGSGSIS DIINGVDWAV QNKDKYGIKV INLSLGSSQS DATA SEQUENCE SDGTDSLSQA VNNAWDAGLV VVVAAGNSGP NKYTVGSPAA ASKVITVGAV DATA SEQUENCE DKYDVITDFS SRGPTADNRL KPEVVAPGNW IIAARASGTS MGQPINDYYT DATA SEQUENCE AAPGTAMATP HVAGIAALLL QAHPSWTPDK VKTALIETAD IVKPDEIADI DATA SEQUENCE AYGAGRVNAY KAAYYDNYAK LTFTGYVSNK GSQSHQFTIS GAGFVTATLY DATA SEQUENCE WDNSGSDLDL YLYDPNGNQV DYSYTAYYGF EKVGYYNPTA GTWTIKVVSY DATA SEQUENCE SGSANYQVDV VSDGSLGQP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.521 176.600 -0.131 0.000 0.988 4 K CA 0.000 56.131 56.287 -0.260 0.000 0.838 4 K CB 0.000 32.145 32.500 -0.591 0.000 1.064 5 P HA 0.386 nan 4.420 nan 0.000 0.282 5 P C -0.654 176.638 177.300 -0.012 0.000 1.259 5 P CA -0.724 62.361 63.100 -0.025 0.000 0.826 5 P CB 1.200 32.895 31.700 -0.008 0.000 1.064 6 A N 1.390 124.227 122.820 0.029 0.000 2.580 6 A HA 0.120 4.439 4.320 -0.002 0.000 0.244 6 A C 0.500 178.113 177.584 0.048 0.000 1.045 6 A CA -0.124 51.939 52.037 0.043 0.000 0.761 6 A CB -0.563 18.466 19.000 0.048 0.000 0.962 6 A HN 0.395 nan 8.150 nan 0.000 0.512 7 V N 5.366 125.307 119.914 0.044 0.000 2.572 7 V HA 0.068 4.187 4.120 -0.002 0.000 0.291 7 V C 1.327 177.498 176.094 0.129 0.000 1.039 7 V CA -0.344 62.011 62.300 0.091 0.000 1.055 7 V CB 0.804 32.651 31.823 0.041 0.000 0.969 7 V HN 0.954 nan 8.190 nan 0.000 0.482 8 R N 5.340 125.952 120.500 0.187 0.000 2.485 8 R HA -0.032 4.307 4.340 -0.002 0.000 0.304 8 R C 0.315 176.690 176.300 0.124 0.000 0.934 8 R CA 0.249 56.431 56.100 0.137 0.000 1.102 8 R CB -0.106 30.275 30.300 0.136 0.000 0.906 8 R HN 0.843 nan 8.270 nan 0.000 0.407 9 N N 2.927 121.669 118.700 0.070 0.000 2.513 9 N HA 0.182 4.921 4.740 -0.002 0.000 0.268 9 N C 0.035 175.570 175.510 0.042 0.000 1.180 9 N CA -0.422 52.663 53.050 0.058 0.000 0.948 9 N CB 1.311 39.821 38.487 0.037 0.000 1.083 9 N HN 0.308 nan 8.380 nan 0.000 0.455 10 V N -1.937 118.008 119.914 0.051 0.000 3.114 10 V HA 0.828 4.947 4.120 -0.002 0.000 0.308 10 V C -0.515 175.596 176.094 0.029 0.000 1.168 10 V CA -0.746 61.576 62.300 0.037 0.000 1.015 10 V CB 1.949 33.813 31.823 0.069 0.000 1.050 10 V HN 0.711 nan 8.190 nan 0.000 0.433 11 S N 0.716 116.424 115.700 0.013 0.000 2.542 11 S HA 0.384 4.853 4.470 -0.002 0.000 0.276 11 S C -1.028 173.570 174.600 -0.003 0.000 1.148 11 S CA -0.579 57.624 58.200 0.005 0.000 0.886 11 S CB 1.865 65.064 63.200 -0.003 0.000 1.109 11 S HN 1.227 nan 8.310 nan 0.000 0.458 12 Q N 2.907 122.704 119.800 -0.005 0.000 2.247 12 Q HA 0.084 4.423 4.340 -0.002 0.000 0.288 12 Q C -0.232 175.754 176.000 -0.024 0.000 1.079 12 Q CA 0.140 55.934 55.803 -0.015 0.000 0.932 12 Q CB 0.465 29.195 28.738 -0.013 0.000 1.133 12 Q HN 0.439 nan 8.270 nan 0.000 0.377 13 Q N 3.194 122.977 119.800 -0.028 0.000 2.361 13 Q HA 0.068 4.407 4.340 -0.002 0.000 0.276 13 Q C -0.566 175.413 176.000 -0.035 0.000 1.022 13 Q CA 0.682 56.470 55.803 -0.024 0.000 0.898 13 Q CB 0.588 29.320 28.738 -0.009 0.000 1.246 13 Q HN 0.524 nan 8.270 nan 0.000 0.410 14 K N 2.236 122.603 120.400 -0.054 0.000 2.118 14 K HA 0.343 4.662 4.320 -0.002 0.000 0.267 14 K C -0.045 176.487 176.600 -0.113 0.000 0.991 14 K CA -0.797 55.436 56.287 -0.090 0.000 0.916 14 K CB 0.819 33.239 32.500 -0.132 0.000 1.041 14 K HN 0.431 nan 8.250 nan 0.000 0.455 15 N N 0.804 119.448 118.700 -0.092 0.000 2.434 15 N HA 0.200 4.939 4.740 -0.002 0.000 0.266 15 N C -0.877 174.521 175.510 -0.186 0.000 1.223 15 N CA -0.144 52.898 53.050 -0.013 0.000 0.972 15 N CB 0.312 38.831 38.487 0.054 0.000 1.207 15 N HN 0.331 nan 8.380 nan 0.000 0.525 16 Y N 0.471 120.703 120.300 -0.114 0.000 2.417 16 Y HA 0.363 4.912 4.550 -0.001 0.000 0.336 16 Y C 1.431 177.307 175.900 -0.041 0.000 0.961 16 Y CA -0.069 57.914 58.100 -0.195 0.000 1.215 16 Y CB 0.697 38.853 38.460 -0.507 0.000 1.120 16 Y HN 0.807 nan 8.280 nan 0.000 0.499 17 G N 2.322 111.148 108.800 0.042 0.000 2.660 17 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.321 17 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.321 17 G C 0.861 175.800 174.900 0.065 0.000 1.246 17 G CA 0.845 45.980 45.100 0.058 0.000 1.000 17 G HN 0.619 nan 8.290 nan 0.000 0.550 18 L N 0.910 122.183 121.223 0.083 0.000 2.592 18 L HA 0.374 4.713 4.340 -0.002 0.000 0.227 18 L C 0.926 177.867 176.870 0.117 0.000 1.127 18 L CA -0.181 54.702 54.840 0.071 0.000 0.884 18 L CB -0.213 41.860 42.059 0.022 0.000 1.065 18 L HN 0.211 nan 8.230 nan 0.000 0.457 19 L N -0.090 121.230 121.223 0.161 0.000 2.357 19 L HA 0.297 4.636 4.340 -0.002 0.000 0.273 19 L C 0.842 177.838 176.870 0.210 0.000 1.080 19 L CA -0.565 54.388 54.840 0.188 0.000 0.803 19 L CB 1.213 43.410 42.059 0.229 0.000 1.174 19 L HN 0.091 nan 8.230 nan 0.000 0.443 20 T N -1.418 113.237 114.554 0.169 0.000 2.860 20 T HA 0.142 4.491 4.350 -0.002 0.000 0.299 20 T C -1.873 172.943 174.700 0.195 0.000 1.045 20 T CA -1.393 60.786 62.100 0.132 0.000 1.071 20 T CB 0.942 69.834 68.868 0.039 0.000 0.985 20 T HN 0.353 nan 8.240 nan 0.000 0.537 21 P HA -0.072 nan 4.420 nan 0.000 0.216 21 P C 1.803 179.169 177.300 0.110 0.000 1.154 21 P CA 1.603 64.816 63.100 0.188 0.000 0.865 21 P CB -0.467 31.348 31.700 0.191 0.000 0.789 22 G N -0.528 108.338 108.800 0.110 0.000 2.402 22 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 22 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 22 G C 1.439 176.385 174.900 0.078 0.000 1.162 22 G CA 0.466 45.629 45.100 0.105 0.000 0.777 22 G HN 0.216 nan 8.290 nan 0.000 0.539 23 L N -0.257 121.010 121.223 0.073 0.000 2.072 23 L HA 0.208 4.547 4.340 -0.002 0.000 0.205 23 L C 2.433 179.320 176.870 0.029 0.000 1.079 23 L CA 1.380 56.245 54.840 0.041 0.000 0.752 23 L CB -0.784 41.301 42.059 0.044 0.000 0.906 23 L HN 0.245 nan 8.230 nan 0.000 0.436 24 F N 0.630 120.525 119.950 -0.092 0.000 2.095 24 F HA -0.296 4.230 4.527 -0.001 0.000 0.298 24 F C 2.264 177.944 175.800 -0.198 0.000 1.104 24 F CA 2.175 60.063 58.000 -0.186 0.000 1.232 24 F CB -0.180 38.563 39.000 -0.428 0.000 0.987 24 F HN 0.032 nan 8.300 nan 0.000 0.475 25 K N 0.424 120.762 120.400 -0.104 0.000 2.057 25 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 25 K C 2.186 178.682 176.600 -0.173 0.000 1.050 25 K CA 1.539 57.732 56.287 -0.157 0.000 0.935 25 K CB -0.361 32.132 32.500 -0.013 0.000 0.715 25 K HN 0.197 nan 8.250 nan 0.000 0.439 26 K N 1.260 121.599 120.400 -0.101 0.000 2.032 26 K HA -0.161 4.158 4.320 -0.002 0.000 0.209 26 K C 1.926 178.452 176.600 -0.124 0.000 1.048 26 K CA 1.957 58.196 56.287 -0.081 0.000 0.927 26 K CB -0.100 32.381 32.500 -0.031 0.000 0.712 26 K HN 0.177 nan 8.250 nan 0.000 0.441 27 V N -0.954 118.858 119.914 -0.171 0.000 3.141 27 V HA -0.089 4.030 4.120 -0.002 0.000 0.265 27 V C 1.929 177.890 176.094 -0.221 0.000 1.126 27 V CA 0.854 63.052 62.300 -0.170 0.000 1.141 27 V CB -0.260 31.478 31.823 -0.140 0.000 0.743 27 V HN 0.181 nan 8.190 nan 0.000 0.492 28 Q N 1.826 121.426 119.800 -0.335 0.000 2.096 28 Q HA -0.116 4.223 4.340 -0.002 0.000 0.204 28 Q C 2.225 178.130 176.000 -0.158 0.000 0.982 28 Q CA 1.964 57.580 55.803 -0.312 0.000 0.850 28 Q CB -0.428 28.105 28.738 -0.343 0.000 0.901 28 Q HN 0.709 nan 8.270 nan 0.000 0.422 29 R N -0.952 119.474 120.500 -0.125 0.000 2.356 29 R HA 0.261 4.600 4.340 -0.002 0.000 0.234 29 R C 0.292 176.559 176.300 -0.055 0.000 0.929 29 R CA -0.048 56.009 56.100 -0.072 0.000 1.084 29 R CB 0.183 30.448 30.300 -0.059 0.000 1.105 29 R HN 0.175 nan 8.270 nan 0.000 0.515 30 M N -0.167 119.396 119.600 -0.062 0.000 2.537 30 M HA 0.237 4.716 4.480 -0.002 0.000 0.324 30 M C 0.201 176.490 176.300 -0.019 0.000 1.187 30 M CA -0.719 54.553 55.300 -0.046 0.000 0.993 30 M CB 2.099 34.663 32.600 -0.059 0.000 1.666 30 M HN -0.075 nan 8.290 nan 0.000 0.461 31 S N 2.118 117.804 115.700 -0.023 0.000 2.580 31 S HA 0.129 4.598 4.470 -0.002 0.000 0.274 31 S C 1.086 175.664 174.600 -0.036 0.000 1.329 31 S CA -0.723 57.483 58.200 0.010 0.000 1.036 31 S CB 0.501 63.681 63.200 -0.033 0.000 0.919 31 S HN 0.911 nan 8.310 nan 0.000 0.515 32 W N 3.807 125.089 121.300 -0.031 0.000 2.350 32 W HA -0.097 4.561 4.660 -0.002 0.000 0.289 32 W C 0.291 176.795 176.519 -0.025 0.000 1.215 32 W CA 1.621 58.950 57.345 -0.028 0.000 1.236 32 W CB -1.270 28.177 29.460 -0.021 0.000 1.130 32 W HN 0.804 nan 8.180 nan 0.000 0.541 33 D N -0.187 119.565 120.400 -1.080 0.000 2.363 33 D HA 0.028 4.667 4.640 -0.002 0.000 0.214 33 D C 0.434 176.434 176.300 -0.499 0.000 1.093 33 D CA -0.077 53.322 54.000 -1.001 0.000 0.837 33 D CB -0.709 39.124 40.800 -1.611 0.000 0.948 33 D HN 0.169 nan 8.370 nan 0.000 0.507 34 Q N 0.755 120.352 119.800 -0.340 0.000 2.352 34 Q HA 0.144 4.483 4.340 -0.002 0.000 0.260 34 Q C -0.186 175.722 176.000 -0.153 0.000 0.976 34 Q CA 0.255 55.937 55.803 -0.202 0.000 0.881 34 Q CB 1.209 29.863 28.738 -0.139 0.000 1.235 34 Q HN 0.276 nan 8.270 nan 0.000 0.419 35 E N 1.182 121.308 120.200 -0.123 0.000 2.249 35 E HA 0.329 4.678 4.350 -0.002 0.000 0.280 35 E C -1.241 175.318 176.600 -0.069 0.000 1.016 35 E CA -0.386 55.958 56.400 -0.093 0.000 0.830 35 E CB 1.986 31.633 29.700 -0.088 0.000 1.081 35 E HN 0.203 nan 8.360 nan 0.000 0.395 36 V N 2.360 122.241 119.914 -0.055 0.000 2.680 36 V HA 0.278 4.397 4.120 -0.002 0.000 0.309 36 V C -0.737 175.337 176.094 -0.034 0.000 1.052 36 V CA -0.483 61.792 62.300 -0.042 0.000 0.908 36 V CB 2.194 33.993 31.823 -0.038 0.000 1.001 36 V HN 0.646 nan 8.190 nan 0.000 0.431 37 S N 4.387 120.070 115.700 -0.029 0.000 2.499 37 S HA 0.629 5.098 4.470 -0.002 0.000 0.275 37 S C 0.042 174.628 174.600 -0.022 0.000 1.257 37 S CA -0.124 58.063 58.200 -0.023 0.000 1.050 37 S CB 0.951 64.143 63.200 -0.014 0.000 0.937 37 S HN 1.093 nan 8.310 nan 0.000 0.490 38 T N 0.047 114.594 114.554 -0.012 0.000 2.865 38 T HA 0.776 5.125 4.350 -0.002 0.000 0.294 38 T C -0.742 173.970 174.700 0.020 0.000 1.119 38 T CA -0.863 61.231 62.100 -0.010 0.000 1.007 38 T CB 0.694 69.559 68.868 -0.005 0.000 1.225 38 T HN 0.395 nan 8.240 nan 0.000 0.515 39 I N 1.028 121.614 120.570 0.027 0.000 2.466 39 I HA 0.461 4.630 4.170 -0.002 0.000 0.289 39 I C -0.773 175.346 176.117 0.003 0.000 1.026 39 I CA -1.107 60.233 61.300 0.068 0.000 1.078 39 I CB 1.993 40.063 38.000 0.117 0.000 1.249 39 I HN 0.563 nan 8.210 nan 0.000 0.429 40 I N 6.282 126.833 120.570 -0.031 0.000 2.328 40 I HA 0.307 4.476 4.170 -0.002 0.000 0.287 40 I C -0.190 175.720 176.117 -0.345 0.000 1.012 40 I CA -0.493 60.665 61.300 -0.237 0.000 1.195 40 I CB 1.395 39.259 38.000 -0.227 0.000 1.350 40 I HN 0.509 nan 8.210 nan 0.000 0.464 41 M N 7.918 127.141 119.600 -0.629 0.000 2.108 41 M HA 0.464 4.943 4.480 -0.002 0.000 0.354 41 M C -1.162 174.759 176.300 -0.632 0.000 1.229 41 M CA 0.193 55.129 55.300 -0.608 0.000 1.081 41 M CB 0.155 32.071 32.600 -1.140 0.000 1.606 41 M HN 0.251 nan 8.290 nan 0.000 0.467 42 F N 2.075 121.916 119.950 -0.182 0.000 2.380 42 F HA 0.298 4.824 4.527 -0.002 0.000 0.319 42 F C 1.423 177.172 175.800 -0.085 0.000 1.113 42 F CA -0.180 57.753 58.000 -0.111 0.000 1.056 42 F CB 0.615 39.580 39.000 -0.058 0.000 1.289 42 F HN 0.719 nan 8.300 nan 0.000 0.515 43 D N -0.824 119.662 120.400 0.144 0.000 2.277 43 D HA -0.008 4.631 4.640 -0.002 0.000 0.208 43 D C -0.315 176.039 176.300 0.091 0.000 0.962 43 D CA 0.919 54.969 54.000 0.083 0.000 0.865 43 D CB -0.566 40.274 40.800 0.067 0.000 0.939 43 D HN 0.614 nan 8.370 nan 0.000 0.510 44 N N -2.310 116.461 118.700 0.118 0.000 3.227 44 N HA 0.060 4.799 4.740 -0.002 0.000 0.241 44 N C 0.052 175.585 175.510 0.038 0.000 1.480 44 N CA -0.720 52.373 53.050 0.072 0.000 0.886 44 N CB 0.632 39.147 38.487 0.046 0.000 1.406 44 N HN -0.337 nan 8.380 nan 0.000 0.514 45 Q N -0.370 119.436 119.800 0.010 0.000 2.172 45 Q HA 0.068 4.407 4.340 -0.002 0.000 0.200 45 Q C 1.707 177.656 176.000 -0.086 0.000 0.964 45 Q CA 1.788 57.573 55.803 -0.029 0.000 0.855 45 Q CB -0.491 28.250 28.738 0.006 0.000 0.918 45 Q HN 0.763 nan 8.270 nan 0.000 0.444 46 A N 1.549 124.336 122.820 -0.056 0.000 1.877 46 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 46 A C 1.707 179.219 177.584 -0.120 0.000 1.186 46 A CA 1.768 53.764 52.037 -0.068 0.000 0.620 46 A CB -0.378 18.603 19.000 -0.031 0.000 0.822 46 A HN 0.208 nan 8.150 nan 0.000 0.443 47 D N -0.495 119.842 120.400 -0.105 0.000 2.178 47 D HA -0.122 4.517 4.640 -0.002 0.000 0.202 47 D C 1.855 177.811 176.300 -0.575 0.000 0.974 47 D CA 1.247 55.169 54.000 -0.129 0.000 0.841 47 D CB -0.223 40.631 40.800 0.090 0.000 0.953 47 D HN 0.564 nan 8.370 nan 0.000 0.478 48 K N 1.009 120.917 120.400 -0.820 0.000 1.991 48 K HA -0.193 4.126 4.320 -0.002 0.000 0.212 48 K C 1.711 177.879 176.600 -0.720 0.000 1.049 48 K CA 1.497 56.963 56.287 -1.368 0.000 0.932 48 K CB 0.040 32.145 32.500 -0.657 0.000 0.717 48 K HN 0.184 nan 8.250 nan 0.000 0.441 49 E N 0.400 120.377 120.200 -0.370 0.000 2.358 49 E HA -0.112 4.237 4.350 -0.002 0.000 0.195 49 E C 1.961 178.458 176.600 -0.172 0.000 1.010 49 E CA 0.400 56.668 56.400 -0.219 0.000 0.856 49 E CB -0.008 29.615 29.700 -0.128 0.000 0.795 49 E HN 0.202 nan 8.360 nan 0.000 0.504 50 K N 1.356 121.646 120.400 -0.184 0.000 2.063 50 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 50 K C 2.025 178.566 176.600 -0.097 0.000 1.048 50 K CA 1.362 57.581 56.287 -0.114 0.000 0.928 50 K CB -0.157 32.290 32.500 -0.088 0.000 0.713 50 K HN 0.211 nan 8.250 nan 0.000 0.442 51 A N 0.798 123.521 122.820 -0.162 0.000 2.167 51 A HA -0.043 4.276 4.320 -0.002 0.000 0.214 51 A C 1.987 179.559 177.584 -0.019 0.000 1.151 51 A CA 0.878 52.889 52.037 -0.043 0.000 0.735 51 A CB -0.312 18.721 19.000 0.055 0.000 0.802 51 A HN 0.236 nan 8.150 nan 0.000 0.467 52 V N 1.005 120.876 119.914 -0.070 0.000 2.407 52 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 52 V C 2.272 178.369 176.094 0.005 0.000 1.055 52 V CA 2.879 65.157 62.300 -0.037 0.000 1.049 52 V CB -0.431 31.356 31.823 -0.061 0.000 0.662 52 V HN 0.884 nan 8.190 nan 0.000 0.455 53 E N -0.345 119.860 120.200 0.009 0.000 2.250 53 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 53 E C 2.009 178.662 176.600 0.089 0.000 0.986 53 E CA 1.338 57.761 56.400 0.039 0.000 0.849 53 E CB -0.500 29.209 29.700 0.015 0.000 0.797 53 E HN 0.601 nan 8.360 nan 0.000 0.482 54 I N 0.965 121.579 120.570 0.075 0.000 2.286 54 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 54 I C 2.211 178.427 176.117 0.164 0.000 1.115 54 I CA 0.999 62.374 61.300 0.124 0.000 1.392 54 I CB -0.165 37.888 38.000 0.089 0.000 1.065 54 I HN 0.150 nan 8.210 nan 0.000 0.418 55 L N -0.050 121.239 121.223 0.109 0.000 2.109 55 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 55 L C 2.093 179.003 176.870 0.067 0.000 1.086 55 L CA 1.034 55.925 54.840 0.085 0.000 0.760 55 L CB -0.538 41.560 42.059 0.064 0.000 0.910 55 L HN 0.200 nan 8.230 nan 0.000 0.437 56 D N -0.214 120.229 120.400 0.072 0.000 2.097 56 D HA -0.207 4.432 4.640 -0.002 0.000 0.197 56 D C 1.933 178.279 176.300 0.076 0.000 0.984 56 D CA 1.115 55.147 54.000 0.054 0.000 0.826 56 D CB -0.177 40.653 40.800 0.050 0.000 0.973 56 D HN 0.180 nan 8.370 nan 0.000 0.460 57 F N 1.478 121.429 119.950 0.001 0.000 2.120 57 F HA -0.172 4.355 4.527 -0.001 0.000 0.300 57 F C 2.045 177.850 175.800 0.009 0.000 1.095 57 F CA 1.218 59.221 58.000 0.005 0.000 1.249 57 F CB -0.287 38.718 39.000 0.008 0.000 0.995 57 F HN -0.100 nan 8.300 nan 0.000 0.480 58 L N -0.260 120.932 121.223 -0.051 0.000 2.395 58 L HA 0.110 4.449 4.340 -0.002 0.000 0.218 58 L C 1.788 178.580 176.870 -0.130 0.000 1.130 58 L CA 0.794 55.558 54.840 -0.126 0.000 0.826 58 L CB -0.903 41.174 42.059 0.030 0.000 0.941 58 L HN 0.470 nan 8.230 nan 0.000 0.451 59 G N 0.021 108.764 108.800 -0.096 0.000 2.147 59 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.244 59 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.244 59 G C 0.372 175.240 174.900 -0.053 0.000 1.005 59 G CA 0.072 45.125 45.100 -0.079 0.000 0.713 59 G HN 0.513 nan 8.290 nan 0.000 0.515 60 A N -0.508 122.293 122.820 -0.032 0.000 2.425 60 A HA 0.649 4.968 4.320 -0.002 0.000 0.242 60 A C 0.543 178.106 177.584 -0.034 0.000 1.077 60 A CA 0.453 52.474 52.037 -0.027 0.000 0.781 60 A CB 0.378 19.375 19.000 -0.004 0.000 1.020 60 A HN 0.445 nan 8.150 nan 0.000 0.494 61 K N 1.815 122.187 120.400 -0.046 0.000 2.292 61 K HA 0.396 4.715 4.320 -0.002 0.000 0.270 61 K C -0.917 175.639 176.600 -0.074 0.000 1.062 61 K CA 0.179 56.429 56.287 -0.061 0.000 0.916 61 K CB 1.143 33.600 32.500 -0.071 0.000 1.166 61 K HN 0.588 nan 8.250 nan 0.000 0.458 62 I N 4.068 124.594 120.570 -0.074 0.000 2.483 62 I HA -0.054 4.115 4.170 -0.002 0.000 0.291 62 I C 1.484 177.506 176.117 -0.158 0.000 1.112 62 I CA 0.167 61.410 61.300 -0.096 0.000 1.350 62 I CB 0.540 38.494 38.000 -0.076 0.000 1.419 62 I HN 0.684 nan 8.210 nan 0.000 0.523 63 K N 6.010 126.275 120.400 -0.225 0.000 2.098 63 K HA -0.008 4.311 4.320 -0.002 0.000 0.203 63 K C -0.462 175.785 176.600 -0.589 0.000 1.051 63 K CA 1.121 57.153 56.287 -0.425 0.000 0.957 63 K CB 0.391 32.596 32.500 -0.491 0.000 0.738 63 K HN 0.429 nan 8.250 nan 0.000 0.447 64 Y N -0.663 119.475 120.300 -0.270 0.000 2.534 64 Y HA 0.315 4.864 4.550 -0.001 0.000 0.345 64 Y C -0.797 174.727 175.900 -0.626 0.000 1.031 64 Y CA -1.658 56.161 58.100 -0.468 0.000 1.022 64 Y CB 1.537 39.597 38.460 -0.667 0.000 1.292 64 Y HN -0.085 nan 8.280 nan 0.000 0.459 65 N N 1.979 120.445 118.700 -0.391 0.000 2.531 65 N HA 0.248 4.987 4.740 -0.002 0.000 0.268 65 N C -1.794 173.467 175.510 -0.415 0.000 1.023 65 N CA -0.539 52.287 53.050 -0.374 0.000 0.896 65 N CB 0.379 38.739 38.487 -0.212 0.000 1.233 65 N HN 0.475 nan 8.380 nan 0.000 0.512 66 Y N 1.411 121.631 120.300 -0.133 0.000 2.301 66 Y HA 0.214 4.763 4.550 -0.002 0.000 0.328 66 Y C 1.544 177.280 175.900 -0.273 0.000 1.242 66 Y CA -0.127 57.859 58.100 -0.190 0.000 1.323 66 Y CB 0.849 39.265 38.460 -0.073 0.000 1.266 66 Y HN 0.570 nan 8.280 nan 0.000 0.527 67 H N 0.520 119.703 119.070 0.189 0.000 2.439 67 H HA 0.015 4.570 4.556 -0.002 0.000 0.299 67 H C 1.659 177.037 175.328 0.083 0.000 1.033 67 H CA 0.706 56.815 56.048 0.101 0.000 1.348 67 H CB 0.285 30.085 29.762 0.063 0.000 1.449 67 H HN 0.598 nan 8.280 nan 0.000 0.544 68 I N 1.371 122.051 120.570 0.183 0.000 2.676 68 I HA 0.006 4.175 4.170 -0.002 0.000 0.259 68 I C 0.400 176.546 176.117 0.049 0.000 1.194 68 I CA 0.883 62.236 61.300 0.089 0.000 1.473 68 I CB -0.021 38.001 38.000 0.037 0.000 1.096 68 I HN 0.184 nan 8.210 nan 0.000 0.443 69 I N -3.146 117.454 120.570 0.050 0.000 2.969 69 I HA 0.470 4.639 4.170 -0.002 0.000 0.307 69 I C -2.590 173.599 176.117 0.120 0.000 1.149 69 I CA -2.239 59.093 61.300 0.054 0.000 1.008 69 I CB 1.894 39.888 38.000 -0.009 0.000 1.232 69 I HN -0.268 nan 8.210 nan 0.000 0.435 70 P HA 0.372 nan 4.420 nan 0.000 0.231 70 P C -0.767 176.685 177.300 0.252 0.000 1.811 70 P CA 0.151 63.335 63.100 0.140 0.000 1.051 70 P CB 0.188 31.962 31.700 0.123 0.000 1.951 71 A N 2.923 125.916 122.820 0.288 0.000 2.539 71 A HA 0.784 5.103 4.320 -0.002 0.000 0.296 71 A C -1.402 176.378 177.584 0.327 0.000 1.073 71 A CA -0.727 51.537 52.037 0.378 0.000 0.700 71 A CB 1.339 20.527 19.000 0.313 0.000 1.296 71 A HN 0.269 nan 8.150 nan 0.000 0.405 72 L N 1.028 122.419 121.223 0.280 0.000 2.365 72 L HA 0.725 5.064 4.340 -0.002 0.000 0.273 72 L C 0.350 177.278 176.870 0.097 0.000 1.000 72 L CA -0.824 54.066 54.840 0.084 0.000 0.819 72 L CB 2.125 44.253 42.059 0.115 0.000 1.284 72 L HN 0.851 nan 8.230 nan 0.000 0.418 73 A N 3.484 126.304 122.820 0.001 0.000 2.276 73 A HA 0.708 5.027 4.320 -0.002 0.000 0.300 73 A C -0.551 177.023 177.584 -0.017 0.000 1.235 73 A CA -0.352 51.728 52.037 0.070 0.000 0.867 73 A CB 0.567 19.674 19.000 0.179 0.000 1.137 73 A HN 0.414 nan 8.150 nan 0.000 0.527 74 V N 3.051 122.965 119.914 -0.000 0.000 2.638 74 V HA 0.362 4.481 4.120 -0.002 0.000 0.306 74 V C -0.065 176.012 176.094 -0.028 0.000 1.052 74 V CA -0.800 61.487 62.300 -0.021 0.000 0.885 74 V CB 1.860 33.687 31.823 0.006 0.000 0.999 74 V HN 0.931 nan 8.190 nan 0.000 0.424 75 K N 4.342 124.713 120.400 -0.048 0.000 2.248 75 K HA 0.758 5.077 4.320 -0.002 0.000 0.281 75 K C -1.112 175.463 176.600 -0.042 0.000 1.054 75 K CA -0.328 55.931 56.287 -0.048 0.000 0.903 75 K CB 1.118 33.580 32.500 -0.062 0.000 1.077 75 K HN 0.723 nan 8.250 nan 0.000 0.474 76 I N 2.749 123.296 120.570 -0.038 0.000 2.692 76 I HA 0.262 4.431 4.170 -0.002 0.000 0.293 76 I C -1.194 174.898 176.117 -0.042 0.000 1.200 76 I CA -0.802 60.479 61.300 -0.031 0.000 1.036 76 I CB 1.642 39.637 38.000 -0.009 0.000 1.258 76 I HN 0.535 nan 8.210 nan 0.000 0.421 77 K N 4.609 124.980 120.400 -0.049 0.000 2.448 77 K HA 0.124 4.443 4.320 -0.002 0.000 0.278 77 K C 0.969 177.551 176.600 -0.030 0.000 1.009 77 K CA -0.191 56.054 56.287 -0.069 0.000 0.995 77 K CB 1.323 33.771 32.500 -0.087 0.000 0.917 77 K HN 0.513 nan 8.250 nan 0.000 0.481 78 V N 4.225 124.115 119.914 -0.039 0.000 2.313 78 V HA -0.387 3.732 4.120 -0.002 0.000 0.253 78 V C 2.308 178.434 176.094 0.054 0.000 1.070 78 V CA 2.356 64.656 62.300 -0.000 0.000 1.057 78 V CB -0.747 31.072 31.823 -0.007 0.000 0.653 78 V HN 0.872 nan 8.190 nan 0.000 0.450 79 K N 0.024 120.489 120.400 0.108 0.000 2.063 79 K HA -0.235 4.084 4.320 -0.002 0.000 0.208 79 K C 1.613 178.278 176.600 0.108 0.000 1.048 79 K CA 2.160 58.547 56.287 0.166 0.000 0.928 79 K CB -0.502 32.188 32.500 0.317 0.000 0.713 79 K HN 0.397 nan 8.250 nan 0.000 0.442 80 D N 0.909 121.357 120.400 0.079 0.000 2.234 80 D HA -0.082 4.557 4.640 -0.002 0.000 0.205 80 D C 1.925 178.259 176.300 0.057 0.000 0.962 80 D CA 0.590 54.629 54.000 0.065 0.000 0.855 80 D CB -0.084 40.742 40.800 0.044 0.000 0.951 80 D HN 0.158 nan 8.370 nan 0.000 0.500 81 L N 0.685 121.935 121.223 0.045 0.000 2.056 81 L HA -0.064 4.275 4.340 -0.002 0.000 0.207 81 L C 2.087 178.992 176.870 0.059 0.000 1.078 81 L CA 1.338 56.203 54.840 0.042 0.000 0.749 81 L CB -0.509 41.565 42.059 0.025 0.000 0.901 81 L HN -0.043 nan 8.230 nan 0.000 0.433 82 L N -1.110 120.152 121.223 0.065 0.000 2.083 82 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 82 L C 2.474 179.392 176.870 0.080 0.000 1.083 82 L CA 1.275 56.163 54.840 0.080 0.000 0.752 82 L CB -0.500 41.605 42.059 0.077 0.000 0.899 82 L HN 0.278 nan 8.230 nan 0.000 0.433 83 I N 0.562 121.177 120.570 0.075 0.000 2.113 83 I HA -0.312 3.857 4.170 -0.002 0.000 0.238 83 I C 2.458 178.616 176.117 0.069 0.000 1.070 83 I CA 1.790 63.133 61.300 0.072 0.000 1.332 83 I CB -0.268 37.777 38.000 0.075 0.000 1.044 83 I HN 0.238 nan 8.210 nan 0.000 0.402 84 I N -0.672 119.939 120.570 0.068 0.000 2.567 84 I HA -0.128 4.041 4.170 -0.002 0.000 0.257 84 I C 2.279 178.428 176.117 0.053 0.000 1.184 84 I CA 1.423 62.760 61.300 0.062 0.000 1.451 84 I CB -0.560 37.477 38.000 0.062 0.000 1.089 84 I HN 0.070 nan 8.210 nan 0.000 0.441 85 A N 1.257 124.115 122.820 0.063 0.000 2.206 85 A HA 0.373 4.692 4.320 -0.002 0.000 0.211 85 A C 2.017 179.644 177.584 0.071 0.000 1.158 85 A CA 0.685 52.764 52.037 0.070 0.000 0.761 85 A CB -0.922 18.139 19.000 0.100 0.000 0.801 85 A HN 0.909 nan 8.150 nan 0.000 0.473 86 G N -1.384 107.456 108.800 0.066 0.000 2.143 86 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.249 86 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.249 86 G C 0.533 175.476 174.900 0.071 0.000 0.981 86 G CA 0.412 45.548 45.100 0.060 0.000 0.665 86 G HN 0.492 nan 8.290 nan 0.000 0.528 87 L N -1.175 120.103 121.223 0.092 0.000 2.628 87 L HA 0.523 4.862 4.340 -0.002 0.000 0.229 87 L C 1.080 178.006 176.870 0.094 0.000 1.137 87 L CA 0.191 55.099 54.840 0.113 0.000 0.909 87 L CB 0.356 42.516 42.059 0.169 0.000 1.137 87 L HN 0.242 nan 8.230 nan 0.000 0.470 88 M N -0.007 119.637 119.600 0.073 0.000 2.720 88 M HA 0.333 4.812 4.480 -0.002 0.000 0.250 88 M C -1.119 175.209 176.300 0.048 0.000 1.280 88 M CA -0.182 55.154 55.300 0.059 0.000 0.579 88 M CB 0.356 32.992 32.600 0.059 0.000 1.469 88 M HN -0.175 nan 8.290 nan 0.000 0.416 97 Q N 0.993 120.819 119.800 0.043 0.000 2.274 97 Q HA 0.348 4.687 4.340 -0.002 0.000 0.280 97 Q C -0.604 175.423 176.000 0.045 0.000 1.047 97 Q CA -0.250 55.579 55.803 0.042 0.000 0.907 97 Q CB 0.301 29.060 28.738 0.035 0.000 1.171 97 Q HN 0.536 nan 8.270 nan 0.000 0.381 98 L N 3.460 124.712 121.223 0.050 0.000 2.559 98 L HA -0.015 4.324 4.340 -0.002 0.000 0.282 98 L C -0.288 176.623 176.870 0.068 0.000 1.232 98 L CA 1.078 55.960 54.840 0.070 0.000 0.885 98 L CB 0.897 43.002 42.059 0.077 0.000 1.131 98 L HN 0.625 nan 8.230 nan 0.000 0.498 99 S N 2.526 118.284 115.700 0.097 0.000 2.586 99 S HA 0.552 5.021 4.470 -0.002 0.000 0.274 99 S C 0.807 175.497 174.600 0.149 0.000 1.281 99 S CA 0.060 58.316 58.200 0.093 0.000 1.035 99 S CB 1.104 64.349 63.200 0.074 0.000 0.962 99 S HN 1.124 nan 8.310 nan 0.000 0.512 100 G N 0.976 109.841 108.800 0.108 0.000 2.136 100 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.242 100 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.242 100 G C -0.134 174.828 174.900 0.103 0.000 0.989 100 G CA -0.066 45.121 45.100 0.146 0.000 0.682 100 G HN 0.669 nan 8.290 nan 0.000 0.522 101 V N 0.582 120.469 119.914 -0.045 0.000 2.394 101 V HA 0.343 4.462 4.120 -0.002 0.000 0.282 101 V C 1.357 177.342 176.094 -0.182 0.000 1.031 101 V CA 0.044 62.180 62.300 -0.273 0.000 0.881 101 V CB 1.614 33.232 31.823 -0.343 0.000 0.982 101 V HN 0.425 nan 8.190 nan 0.000 0.451 102 Q N 3.306 122.954 119.800 -0.253 0.000 2.062 102 Q HA 0.135 4.474 4.340 -0.002 0.000 0.196 102 Q C -0.156 175.862 176.000 0.030 0.000 0.967 102 Q CA 1.422 57.161 55.803 -0.106 0.000 0.832 102 Q CB 0.403 29.060 28.738 -0.135 0.000 0.899 102 Q HN 0.804 nan 8.270 nan 0.000 0.442 103 F N -2.994 116.892 119.950 -0.106 0.000 2.769 103 F HA 0.470 4.996 4.527 -0.002 0.000 0.313 103 F C -1.758 173.975 175.800 -0.112 0.000 1.146 103 F CA -1.442 56.512 58.000 -0.077 0.000 0.934 103 F CB 0.754 39.734 39.000 -0.035 0.000 1.283 103 F HN -0.299 nan 8.300 nan 0.000 0.443 104 I N 2.647 123.318 120.570 0.169 0.000 2.389 104 I HA 0.401 4.570 4.170 -0.002 0.000 0.288 104 I C -0.757 175.494 176.117 0.224 0.000 0.999 104 I CA -0.658 60.700 61.300 0.096 0.000 1.129 104 I CB 1.941 39.953 38.000 0.020 0.000 1.288 104 I HN 0.800 nan 8.210 nan 0.000 0.444 105 Q N 4.936 124.868 119.800 0.221 0.000 2.297 105 Q HA 0.502 4.841 4.340 -0.002 0.000 0.269 105 Q C -0.540 175.404 176.000 -0.093 0.000 1.051 105 Q CA -0.896 54.946 55.803 0.066 0.000 0.869 105 Q CB 1.991 30.762 28.738 0.055 0.000 1.346 105 Q HN 0.524 nan 8.270 nan 0.000 0.457 106 E N 0.586 120.634 120.200 -0.253 0.000 2.392 106 E HA -0.073 4.276 4.350 -0.002 0.000 0.264 106 E C -0.829 175.511 176.600 -0.433 0.000 1.024 106 E CA -0.234 55.984 56.400 -0.305 0.000 0.903 106 E CB 0.661 30.188 29.700 -0.289 0.000 0.963 106 E HN 0.548 nan 8.360 nan 0.000 0.432 107 D N 4.057 124.341 120.400 -0.192 0.000 2.470 107 D HA 0.050 4.689 4.640 -0.002 0.000 0.226 107 D C -0.896 175.391 176.300 -0.022 0.000 1.196 107 D CA 0.061 54.002 54.000 -0.098 0.000 0.979 107 D CB -0.610 40.189 40.800 -0.000 0.000 1.059 107 D HN 0.316 nan 8.370 nan 0.000 0.515 108 Y N 0.971 121.297 120.300 0.043 0.000 2.385 108 Y HA 0.068 4.617 4.550 -0.002 0.000 0.346 108 Y C 1.167 177.080 175.900 0.022 0.000 1.270 108 Y CA -0.841 57.273 58.100 0.025 0.000 1.472 108 Y CB 0.646 39.117 38.460 0.017 0.000 1.354 108 Y HN 0.009 nan 8.280 nan 0.000 0.611 109 V N 2.734 122.770 119.914 0.204 0.000 2.732 109 V HA 0.377 4.496 4.120 -0.002 0.000 0.297 109 V C -0.474 175.662 176.094 0.069 0.000 1.060 109 V CA -0.278 62.082 62.300 0.100 0.000 1.038 109 V CB 1.284 33.141 31.823 0.055 0.000 1.003 109 V HN 0.501 nan 8.190 nan 0.000 0.481 110 V N 6.297 126.237 119.914 0.043 0.000 2.962 110 V HA 0.677 4.796 4.120 -0.002 0.000 0.313 110 V C -0.446 175.640 176.094 -0.014 0.000 1.099 110 V CA -0.798 61.513 62.300 0.017 0.000 0.971 110 V CB 2.238 34.082 31.823 0.035 0.000 1.028 110 V HN 0.977 nan 8.190 nan 0.000 0.430 111 K N 2.083 122.459 120.400 -0.040 0.000 2.532 111 K HA 0.577 4.896 4.320 -0.002 0.000 0.265 111 K C -1.416 175.115 176.600 -0.116 0.000 0.948 111 K CA -0.574 55.666 56.287 -0.078 0.000 0.842 111 K CB 2.425 34.877 32.500 -0.079 0.000 1.392 111 K HN 0.392 nan 8.250 nan 0.000 0.436 112 V N 2.202 121.987 119.914 -0.216 0.000 2.625 112 V HA -0.039 4.080 4.120 -0.002 0.000 0.305 112 V C 0.801 176.734 176.094 -0.268 0.000 1.055 112 V CA 1.110 63.166 62.300 -0.407 0.000 1.209 112 V CB 0.585 32.017 31.823 -0.653 0.000 0.877 112 V HN 0.835 nan 8.190 nan 0.000 0.489 113 A N 6.113 128.847 122.820 -0.142 0.000 3.019 113 A HA 0.440 4.759 4.320 -0.002 0.000 0.262 113 A C 0.031 177.586 177.584 -0.047 0.000 1.509 113 A CA 0.031 52.034 52.037 -0.058 0.000 1.159 113 A CB -0.083 18.925 19.000 0.013 0.000 1.042 113 A HN 0.731 nan 8.150 nan 0.000 0.641 114 V N 0.053 119.899 119.914 -0.112 0.000 2.630 114 V HA 0.356 4.475 4.120 -0.002 0.000 0.305 114 V C -0.405 175.513 176.094 -0.293 0.000 1.046 114 V CA -0.871 61.328 62.300 -0.169 0.000 0.934 114 V CB 1.546 33.342 31.823 -0.044 0.000 1.003 114 V HN 0.535 nan 8.190 nan 0.000 0.451 115 E N 3.337 123.257 120.200 -0.467 0.000 2.366 115 E HA 0.189 4.538 4.350 -0.002 0.000 0.266 115 E C 0.175 176.599 176.600 -0.293 0.000 1.015 115 E CA 0.323 56.447 56.400 -0.460 0.000 0.906 115 E CB 1.198 30.484 29.700 -0.690 0.000 0.979 115 E HN 0.795 nan 8.360 nan 0.000 0.443 124 A N 0.790 123.550 122.820 -0.101 0.000 2.236 124 A HA 0.320 4.639 4.320 -0.002 0.000 0.214 124 A C 1.206 178.803 177.584 0.022 0.000 1.287 124 A CA 1.354 53.379 52.037 -0.020 0.000 0.909 124 A CB -0.672 18.333 19.000 0.007 0.000 0.839 124 A HN 0.749 nan 8.150 nan 0.000 0.486 125 Q N -0.932 118.863 119.800 -0.007 0.000 1.988 125 Q HA 0.199 4.538 4.340 -0.002 0.000 0.202 125 Q C 0.129 176.188 176.000 0.098 0.000 0.760 125 Q CA 0.238 56.084 55.803 0.071 0.000 0.940 125 Q CB -1.025 27.821 28.738 0.180 0.000 1.214 125 Q HN 0.522 nan 8.270 nan 0.000 0.432 126 V N 1.398 121.339 119.914 0.046 0.000 2.673 126 V HA 0.406 4.525 4.120 -0.002 0.000 0.303 126 V C -0.059 176.075 176.094 0.066 0.000 1.046 126 V CA -0.130 62.223 62.300 0.089 0.000 1.126 126 V CB 0.136 31.974 31.823 0.025 0.000 0.934 126 V HN 0.443 nan 8.190 nan 0.000 0.487 127 M N 3.570 123.217 119.600 0.080 0.000 2.520 127 M HA 0.896 5.375 4.480 -0.002 0.000 0.280 127 M C -0.567 175.787 176.300 0.090 0.000 1.232 127 M CA -0.613 54.724 55.300 0.061 0.000 0.892 127 M CB 1.764 34.367 32.600 0.005 0.000 1.728 127 M HN 1.001 nan 8.290 nan 0.000 0.475 128 A N 0.913 123.821 122.820 0.147 0.000 2.332 128 A HA 0.491 4.810 4.320 -0.002 0.000 0.258 128 A C 0.813 178.463 177.584 0.109 0.000 1.087 128 A CA 0.141 52.300 52.037 0.203 0.000 0.802 128 A CB 0.807 19.935 19.000 0.214 0.000 1.042 128 A HN 0.982 nan 8.150 nan 0.000 0.489 129 T N -0.132 114.503 114.554 0.133 0.000 2.985 129 T HA -0.035 4.314 4.350 -0.002 0.000 0.266 129 T C 0.573 175.424 174.700 0.252 0.000 1.076 129 T CA 1.329 63.542 62.100 0.187 0.000 1.135 129 T CB -0.443 68.563 68.868 0.230 0.000 0.890 129 T HN 0.625 nan 8.240 nan 0.000 0.480 130 N N 1.236 120.032 118.700 0.159 0.000 2.524 130 N HA 0.274 5.013 4.740 -0.002 0.000 0.261 130 N C 0.241 175.781 175.510 0.050 0.000 0.998 130 N CA -0.498 52.657 53.050 0.176 0.000 0.915 130 N CB 1.316 39.896 38.487 0.155 0.000 1.187 130 N HN 0.389 nan 8.380 nan 0.000 0.507 131 M N 0.277 119.821 119.600 -0.094 0.000 2.333 131 M HA 0.448 4.927 4.480 -0.002 0.000 0.257 131 M C -0.547 175.579 176.300 -0.291 0.000 1.078 131 M CA -0.392 54.736 55.300 -0.287 0.000 1.005 131 M CB 0.566 32.857 32.600 -0.515 0.000 1.444 131 M HN 0.074 nan 8.290 nan 0.000 0.496 132 W N 1.560 122.891 121.300 0.051 0.000 2.485 132 W HA 0.434 5.092 4.660 -0.002 0.000 0.364 132 W C -0.438 176.113 176.519 0.053 0.000 1.171 132 W CA -0.609 56.775 57.345 0.065 0.000 1.304 132 W CB 0.961 30.483 29.460 0.103 0.000 1.335 132 W HN 0.044 nan 8.180 nan 0.000 0.643 133 N N 2.095 121.008 118.700 0.355 0.000 2.746 133 N HA 0.226 4.965 4.740 -0.002 0.000 0.250 133 N C -1.113 174.526 175.510 0.214 0.000 1.146 133 N CA -0.148 53.029 53.050 0.212 0.000 0.828 133 N CB 0.121 38.696 38.487 0.146 0.000 1.158 133 N HN 0.005 nan 8.380 nan 0.000 0.519 134 L N 0.000 121.321 121.223 0.164 0.000 2.387 134 L HA 0.578 4.917 4.340 -0.002 0.000 0.266 134 L C 1.822 178.690 176.870 -0.004 0.000 1.059 134 L CA -0.345 54.550 54.840 0.092 0.000 0.801 134 L CB 0.704 42.791 42.059 0.045 0.000 1.223 134 L HN 0.481 nan 8.230 nan 0.000 0.456 135 G N -0.391 108.350 108.800 -0.098 0.000 3.042 135 G HA2 0.059 4.018 3.960 -0.002 0.000 0.212 135 G HA3 0.059 4.018 3.960 -0.002 0.000 0.212 135 G C -0.176 174.346 174.900 -0.629 0.000 1.166 135 G CA 0.287 45.191 45.100 -0.327 0.000 0.767 135 G HN 0.424 nan 8.290 nan 0.000 0.546 136 Y N -0.117 120.101 120.300 -0.138 0.000 2.524 136 Y HA 0.440 4.989 4.550 -0.002 0.000 0.344 136 Y C 0.138 175.969 175.900 -0.116 0.000 1.012 136 Y CA -1.346 56.662 58.100 -0.154 0.000 1.068 136 Y CB 2.240 40.561 38.460 -0.231 0.000 1.249 136 Y HN 0.134 nan 8.280 nan 0.000 0.468 137 D N -0.992 119.432 120.400 0.040 0.000 2.563 137 D HA 0.204 4.843 4.640 -0.002 0.000 0.256 137 D C 1.122 177.420 176.300 -0.004 0.000 1.400 137 D CA 0.319 54.322 54.000 0.005 0.000 0.800 137 D CB 0.411 41.205 40.800 -0.010 0.000 1.145 137 D HN 0.821 nan 8.370 nan 0.000 0.501 138 G N 0.312 109.109 108.800 -0.006 0.000 2.132 138 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.234 138 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.234 138 G C 0.254 175.142 174.900 -0.019 0.000 0.989 138 G CA 0.093 45.178 45.100 -0.026 0.000 0.676 138 G HN 0.383 nan 8.290 nan 0.000 0.522 139 S N -0.163 115.530 115.700 -0.012 0.000 2.552 139 S HA 0.422 4.891 4.470 -0.002 0.000 0.289 139 S C 1.739 176.329 174.600 -0.017 0.000 1.304 139 S CA 1.514 59.707 58.200 -0.012 0.000 1.063 139 S CB 0.910 64.101 63.200 -0.014 0.000 0.848 139 S HN 2.133 nan 8.310 nan 0.000 0.499 140 G N 2.178 110.971 108.800 -0.011 0.000 2.205 140 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.261 140 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.261 140 G C 0.076 174.969 174.900 -0.012 0.000 0.980 140 G CA -0.010 45.083 45.100 -0.012 0.000 0.632 140 G HN 0.567 nan 8.290 nan 0.000 0.533 141 I N 1.493 122.054 120.570 -0.015 0.000 2.460 141 I HA 0.511 4.680 4.170 -0.002 0.000 0.298 141 I C 0.217 176.337 176.117 0.005 0.000 0.989 141 I CA -0.320 60.971 61.300 -0.014 0.000 1.173 141 I CB 1.409 39.388 38.000 -0.034 0.000 1.338 141 I HN -0.022 nan 8.210 nan 0.000 0.456 142 T N 6.582 121.146 114.554 0.018 0.000 2.797 142 T HA 0.643 4.992 4.350 -0.002 0.000 0.279 142 T C 0.069 174.790 174.700 0.035 0.000 0.991 142 T CA -0.353 61.770 62.100 0.038 0.000 0.979 142 T CB 1.481 70.392 68.868 0.072 0.000 0.943 142 T HN 0.263 nan 8.240 nan 0.000 0.444 143 I N 2.325 122.915 120.570 0.034 0.000 2.362 143 I HA 0.465 4.634 4.170 -0.002 0.000 0.289 143 I C 0.965 177.112 176.117 0.051 0.000 0.994 143 I CA -0.937 60.384 61.300 0.035 0.000 1.158 143 I CB 1.509 39.523 38.000 0.023 0.000 1.315 143 I HN 0.688 nan 8.210 nan 0.000 0.451 144 G N 7.326 116.167 108.800 0.069 0.000 2.370 144 G HA2 0.483 4.442 3.960 -0.002 0.000 0.272 144 G HA3 0.483 4.442 3.960 -0.002 0.000 0.272 144 G C -0.247 174.689 174.900 0.059 0.000 1.208 144 G CA -0.368 44.783 45.100 0.084 0.000 0.856 144 G HN 0.433 nan 8.290 nan 0.000 0.500 145 I N 3.892 124.485 120.570 0.039 0.000 2.330 145 I HA 0.233 4.402 4.170 -0.002 0.000 0.286 145 I C -0.012 176.110 176.117 0.008 0.000 1.025 145 I CA -0.524 60.793 61.300 0.029 0.000 1.197 145 I CB 1.235 39.250 38.000 0.025 0.000 1.358 145 I HN 0.331 nan 8.210 nan 0.000 0.467 146 I N 6.125 126.708 120.570 0.022 0.000 2.276 146 I HA 0.267 4.436 4.170 -0.002 0.000 0.290 146 I C 0.281 176.410 176.117 0.021 0.000 1.109 146 I CA 0.429 61.732 61.300 0.005 0.000 1.229 146 I CB 0.229 38.246 38.000 0.027 0.000 1.452 146 I HN 0.595 nan 8.210 nan 0.000 0.497 147 D N 1.974 122.378 120.400 0.006 0.000 3.435 147 D HA 0.046 4.685 4.640 -0.002 0.000 0.352 147 D C 0.800 177.114 176.300 0.023 0.000 1.460 147 D CA 0.005 54.039 54.000 0.057 0.000 0.935 147 D CB 1.244 42.105 40.800 0.102 0.000 1.468 147 D HN 0.316 nan 8.370 nan 0.000 0.573 148 T N -1.088 113.505 114.554 0.065 0.000 3.160 148 T HA 0.464 4.813 4.350 -0.002 0.000 0.257 148 T C 1.028 175.712 174.700 -0.026 0.000 1.147 148 T CA 1.196 63.312 62.100 0.027 0.000 1.064 148 T CB 0.056 68.964 68.868 0.067 0.000 0.949 148 T HN 0.820 nan 8.240 nan 0.000 0.526 149 G N 0.625 109.423 108.800 -0.003 0.000 2.331 149 G HA2 0.226 4.185 3.960 -0.002 0.000 0.479 149 G HA3 0.226 4.185 3.960 -0.002 0.000 0.479 149 G C -1.670 173.278 174.900 0.081 0.000 1.262 149 G CA -0.695 44.445 45.100 0.067 0.000 1.029 149 G HN 0.525 nan 8.290 nan 0.000 0.487 150 I N 0.249 120.861 120.570 0.071 0.000 2.610 150 I HA 0.275 4.444 4.170 -0.002 0.000 0.289 150 I C -1.217 174.865 176.117 -0.058 0.000 1.163 150 I CA -0.745 60.563 61.300 0.012 0.000 1.044 150 I CB 2.210 40.237 38.000 0.044 0.000 1.251 150 I HN 0.541 nan 8.210 nan 0.000 0.424 151 D N 5.350 125.739 120.400 -0.018 0.000 2.398 151 D HA 0.217 4.856 4.640 -0.002 0.000 0.250 151 D C 1.004 177.309 176.300 0.008 0.000 1.287 151 D CA 0.106 54.107 54.000 0.003 0.000 0.992 151 D CB 1.243 42.076 40.800 0.056 0.000 1.071 151 D HN 0.651 nan 8.370 nan 0.000 0.514 152 A N 2.817 125.610 122.820 -0.045 0.000 2.168 152 A HA -0.083 4.236 4.320 -0.002 0.000 0.215 152 A C 2.042 179.628 177.584 0.002 0.000 1.152 152 A CA 1.063 53.080 52.037 -0.034 0.000 0.716 152 A CB -0.279 18.664 19.000 -0.095 0.000 0.794 152 A HN 0.537 nan 8.150 nan 0.000 0.465 153 S N -1.214 114.494 115.700 0.013 0.000 2.527 153 S HA -0.023 4.446 4.470 -0.002 0.000 0.222 153 S C 0.678 175.311 174.600 0.055 0.000 0.985 153 S CA 0.059 58.271 58.200 0.020 0.000 0.921 153 S CB -0.698 62.504 63.200 0.003 0.000 0.772 153 S HN 0.695 nan 8.310 nan 0.000 0.529 154 H N 2.810 121.879 119.070 -0.002 0.000 2.928 154 H HA 0.215 4.770 4.556 -0.002 0.000 0.338 154 H C -1.801 173.528 175.328 0.001 0.000 1.047 154 H CA -1.057 54.999 56.048 0.012 0.000 1.435 154 H CB 0.835 30.600 29.762 0.005 0.000 1.428 154 H HN -0.015 nan 8.280 nan 0.000 0.590 155 P HA -0.160 nan 4.420 nan 0.000 0.218 155 P C 0.404 177.758 177.300 0.090 0.000 1.146 155 P CA 1.376 64.422 63.100 -0.090 0.000 0.813 155 P CB 0.253 31.782 31.700 -0.285 0.000 0.778 156 D N -1.857 118.773 120.400 0.382 0.000 2.363 156 D HA 0.052 4.691 4.640 -0.002 0.000 0.226 156 D C 1.265 177.648 176.300 0.138 0.000 1.020 156 D CA 0.721 54.871 54.000 0.250 0.000 0.892 156 D CB -0.073 40.886 40.800 0.265 0.000 0.900 156 D HN 0.252 nan 8.370 nan 0.000 0.531 157 L N -0.518 120.786 121.223 0.135 0.000 3.360 157 L HA 0.185 4.524 4.340 -0.002 0.000 0.303 157 L C 0.217 177.116 176.870 0.048 0.000 1.218 157 L CA -0.224 54.656 54.840 0.067 0.000 1.059 157 L CB 0.613 42.698 42.059 0.043 0.000 1.468 157 L HN -0.255 nan 8.230 nan 0.000 0.614 158 Q N 0.762 120.592 119.800 0.050 0.000 2.330 158 Q HA 0.238 4.577 4.340 -0.002 0.000 0.279 158 Q C 1.285 177.294 176.000 0.016 0.000 1.024 158 Q CA 1.135 56.953 55.803 0.024 0.000 0.900 158 Q CB 0.638 29.385 28.738 0.015 0.000 1.221 158 Q HN 0.361 nan 8.270 nan 0.000 0.396 159 G N 2.452 111.258 108.800 0.010 0.000 2.168 159 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.263 159 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.263 159 G C 0.736 175.646 174.900 0.016 0.000 0.977 159 G CA 0.796 45.903 45.100 0.011 0.000 0.659 159 G HN 0.632 nan 8.290 nan 0.000 0.533 160 K N -0.654 119.756 120.400 0.016 0.000 2.335 160 K HA 0.393 4.712 4.320 -0.002 0.000 0.195 160 K C 0.860 177.471 176.600 0.019 0.000 1.058 160 K CA 0.435 56.733 56.287 0.019 0.000 0.988 160 K CB 0.474 32.986 32.500 0.020 0.000 0.880 160 K HN 0.184 nan 8.250 nan 0.000 0.513 161 V N 4.325 124.247 119.914 0.013 0.000 2.338 161 V HA 0.068 4.187 4.120 -0.002 0.000 0.255 161 V C 0.922 177.024 176.094 0.013 0.000 1.082 161 V CA -0.010 62.298 62.300 0.014 0.000 0.951 161 V CB 0.540 32.366 31.823 0.004 0.000 1.102 161 V HN 0.278 nan 8.190 nan 0.000 0.489 162 I N 1.511 122.084 120.570 0.006 0.000 3.860 162 I HA 0.577 4.746 4.170 -0.002 0.000 0.319 162 I C 0.851 176.934 176.117 -0.058 0.000 1.279 162 I CA 0.250 61.565 61.300 0.025 0.000 1.220 162 I CB 0.331 38.381 38.000 0.082 0.000 1.027 162 I HN 0.532 nan 8.210 nan 0.000 0.428 163 G N 0.365 109.032 108.800 -0.222 0.000 2.690 163 G HA2 0.462 4.421 3.960 -0.002 0.000 0.293 163 G HA3 0.462 4.421 3.960 -0.002 0.000 0.293 163 G C -2.601 172.270 174.900 -0.047 0.000 1.399 163 G CA -0.455 44.361 45.100 -0.473 0.000 0.890 163 G HN 0.257 nan 8.290 nan 0.000 0.485 164 W N 0.771 121.957 121.300 -0.190 0.000 3.479 164 W HA 0.581 5.240 4.660 -0.002 0.000 0.304 164 W C -2.498 173.817 176.519 -0.341 0.000 1.243 164 W CA -0.767 56.440 57.345 -0.230 0.000 1.202 164 W CB 1.742 31.120 29.460 -0.137 0.000 1.346 164 W HN 0.726 nan 8.180 nan 0.000 0.539 165 V N 5.369 124.327 119.914 -1.593 0.000 2.891 165 V HA 0.329 4.448 4.120 -0.002 0.000 0.304 165 V C -1.749 173.230 176.094 -1.858 0.000 1.171 165 V CA -0.307 61.002 62.300 -1.651 0.000 0.943 165 V CB 2.126 32.806 31.823 -1.905 0.000 1.037 165 V HN 0.518 nan 8.190 nan 0.000 0.427 166 D N 4.735 124.377 120.400 -1.264 0.000 2.454 166 D HA 0.387 5.026 4.640 -0.002 0.000 0.247 166 D C -0.228 175.803 176.300 -0.448 0.000 1.129 166 D CA -0.228 53.350 54.000 -0.703 0.000 0.877 166 D CB 1.019 41.792 40.800 -0.045 0.000 1.082 166 D HN 0.337 nan 8.370 nan 0.000 0.537 167 F N 2.413 122.230 119.950 -0.222 0.000 2.693 167 F HA 0.134 4.660 4.527 -0.002 0.000 0.303 167 F C 1.723 177.526 175.800 0.006 0.000 1.097 167 F CA -0.088 57.863 58.000 -0.082 0.000 1.330 167 F CB 0.501 39.448 39.000 -0.087 0.000 1.067 167 F HN 0.282 nan 8.300 nan 0.000 0.565 168 V N -0.693 119.304 119.914 0.138 0.000 2.690 168 V HA -0.012 4.107 4.120 -0.002 0.000 0.240 168 V C 1.020 177.195 176.094 0.134 0.000 1.078 168 V CA 1.301 63.682 62.300 0.135 0.000 1.102 168 V CB -0.153 31.740 31.823 0.115 0.000 0.800 168 V HN 0.224 nan 8.190 nan 0.000 0.479 169 N N -0.348 118.448 118.700 0.160 0.000 2.171 169 N HA 0.328 5.067 4.740 -0.002 0.000 0.212 169 N C 1.195 176.779 175.510 0.124 0.000 1.184 169 N CA 0.619 53.758 53.050 0.147 0.000 0.888 169 N CB 1.272 39.867 38.487 0.179 0.000 1.038 169 N HN 0.429 nan 8.380 nan 0.000 0.517 170 G N 1.565 110.429 108.800 0.106 0.000 2.203 170 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.263 170 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.263 170 G C -0.261 174.714 174.900 0.124 0.000 1.012 170 G CA 0.211 45.353 45.100 0.069 0.000 0.749 170 G HN 0.232 nan 8.290 nan 0.000 0.512 171 K N 0.378 120.918 120.400 0.234 0.000 2.382 171 K HA 0.279 4.598 4.320 -0.002 0.000 0.275 171 K C 1.743 178.570 176.600 0.378 0.000 1.009 171 K CA 0.522 56.962 56.287 0.255 0.000 0.970 171 K CB 0.717 33.353 32.500 0.226 0.000 0.934 171 K HN 0.376 nan 8.250 nan 0.000 0.479 172 T N -1.846 112.838 114.554 0.215 0.000 3.113 172 T HA -0.016 4.333 4.350 -0.002 0.000 0.256 172 T C 0.631 175.433 174.700 0.171 0.000 1.131 172 T CA 0.331 62.562 62.100 0.218 0.000 1.074 172 T CB 0.140 69.076 68.868 0.113 0.000 0.944 172 T HN 0.402 nan 8.240 nan 0.000 0.516 173 T N 3.402 117.946 114.554 -0.017 0.000 2.928 173 T HA 0.500 4.849 4.350 -0.002 0.000 0.296 173 T C -2.969 171.227 174.700 -0.841 0.000 1.000 173 T CA -1.504 60.390 62.100 -0.343 0.000 0.989 173 T CB 1.929 70.699 68.868 -0.164 0.000 1.005 173 T HN -0.070 nan 8.240 nan 0.000 0.442 174 P HA 0.214 nan 4.420 nan 0.000 0.265 174 P C -1.220 175.632 177.300 -0.747 0.000 1.187 174 P CA 0.235 62.193 63.100 -1.903 0.000 0.766 174 P CB 0.038 31.159 31.700 -0.965 0.000 0.820 175 Y N -1.123 118.736 120.300 -0.735 0.000 2.788 175 Y HA 0.704 5.253 4.550 -0.002 0.000 0.335 175 Y C -1.762 174.115 175.900 -0.038 0.000 1.287 175 Y CA -1.263 56.691 58.100 -0.243 0.000 1.068 175 Y CB 1.059 39.436 38.460 -0.138 0.000 1.340 175 Y HN 0.171 nan 8.280 nan 0.000 0.449 176 D N 1.027 121.434 120.400 0.012 0.000 2.479 176 D HA 0.180 4.819 4.640 -0.002 0.000 0.246 176 D C -0.993 175.389 176.300 0.137 0.000 1.336 176 D CA -0.580 53.410 54.000 -0.017 0.000 0.967 176 D CB 1.155 41.959 40.800 0.008 0.000 1.275 176 D HN 0.707 nan 8.370 nan 0.000 0.577 177 D N 2.234 122.748 120.400 0.191 0.000 2.336 177 D HA 0.013 4.652 4.640 -0.002 0.000 0.228 177 D C 0.499 176.869 176.300 0.117 0.000 1.120 177 D CA 0.013 54.137 54.000 0.207 0.000 0.839 177 D CB 0.177 41.146 40.800 0.283 0.000 0.932 177 D HN 0.366 nan 8.370 nan 0.000 0.509 178 N N -0.191 118.563 118.700 0.089 0.000 2.509 178 N HA 0.044 4.783 4.740 -0.002 0.000 0.254 178 N C 1.352 176.903 175.510 0.068 0.000 1.064 178 N CA 1.313 54.404 53.050 0.070 0.000 0.865 178 N CB 0.969 39.494 38.487 0.064 0.000 1.659 178 N HN 0.254 nan 8.380 nan 0.000 0.495 179 G N 0.690 109.537 108.800 0.078 0.000 2.352 179 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.204 179 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.204 179 G C 0.876 175.829 174.900 0.089 0.000 1.004 179 G CA 0.458 45.601 45.100 0.072 0.000 0.648 179 G HN 0.525 nan 8.290 nan 0.000 0.491 180 H N 1.484 120.559 119.070 0.007 0.000 2.319 180 H HA -0.077 4.478 4.556 -0.002 0.000 0.299 180 H C 2.695 178.052 175.328 0.049 0.000 1.092 180 H CA 2.659 58.712 56.048 0.008 0.000 1.302 180 H CB -0.546 29.205 29.762 -0.018 0.000 1.373 180 H HN 0.448 nan 8.280 nan 0.000 0.497 181 G N -0.596 108.255 108.800 0.084 0.000 2.422 181 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.218 181 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.218 181 G C 1.773 176.666 174.900 -0.011 0.000 1.146 181 G CA 1.188 46.306 45.100 0.029 0.000 0.769 181 G HN 0.413 nan 8.290 nan 0.000 0.547 182 T N -0.415 114.142 114.554 0.006 0.000 2.737 182 T HA -0.086 4.263 4.350 -0.002 0.000 0.265 182 T C 2.001 176.685 174.700 -0.027 0.000 1.038 182 T CA 1.100 63.190 62.100 -0.016 0.000 1.144 182 T CB -0.409 68.454 68.868 -0.008 0.000 0.866 182 T HN 0.413 nan 8.240 nan 0.000 0.434 183 H N 0.494 119.497 119.070 -0.111 0.000 2.352 183 H HA -0.063 4.492 4.556 -0.002 0.000 0.299 183 H C 2.205 177.459 175.328 -0.122 0.000 1.097 183 H CA 1.482 57.463 56.048 -0.111 0.000 1.311 183 H CB -0.152 29.539 29.762 -0.119 0.000 1.377 183 H HN 0.153 nan 8.280 nan 0.000 0.504 184 V N 0.963 120.828 119.914 -0.082 0.000 2.379 184 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 184 V C 2.988 179.041 176.094 -0.069 0.000 1.044 184 V CA 1.340 63.577 62.300 -0.106 0.000 1.036 184 V CB -1.017 30.709 31.823 -0.161 0.000 0.664 184 V HN 0.553 nan 8.190 nan 0.000 0.453 185 A N 0.633 123.420 122.820 -0.055 0.000 1.940 185 A HA -0.238 4.081 4.320 -0.002 0.000 0.219 185 A C 2.526 180.083 177.584 -0.046 0.000 1.176 185 A CA 2.473 54.490 52.037 -0.034 0.000 0.631 185 A CB -0.671 18.317 19.000 -0.021 0.000 0.814 185 A HN 0.692 nan 8.150 nan 0.000 0.446 186 S N -0.631 115.018 115.700 -0.084 0.000 2.446 186 S HA 0.046 4.515 4.470 -0.002 0.000 0.225 186 S C 1.832 176.399 174.600 -0.056 0.000 1.016 186 S CA 0.914 59.069 58.200 -0.076 0.000 0.943 186 S CB -0.574 62.556 63.200 -0.116 0.000 0.786 186 S HN 0.468 nan 8.310 nan 0.000 0.508 187 I N 1.948 122.463 120.570 -0.092 0.000 2.315 187 I HA -0.087 4.082 4.170 -0.002 0.000 0.248 187 I C 3.013 179.129 176.117 -0.002 0.000 1.117 187 I CA 1.100 62.372 61.300 -0.046 0.000 1.404 187 I CB -0.532 37.436 38.000 -0.053 0.000 1.071 187 I HN 0.455 nan 8.210 nan 0.000 0.419 188 A N 0.346 123.160 122.820 -0.010 0.000 1.872 188 A HA 0.109 4.428 4.320 -0.002 0.000 0.214 188 A C 2.049 179.629 177.584 -0.007 0.000 1.187 188 A CA 1.836 53.871 52.037 -0.004 0.000 0.614 188 A CB -0.339 18.662 19.000 0.002 0.000 0.826 188 A HN 0.432 nan 8.150 nan 0.000 0.442 189 A N -1.486 121.332 122.820 -0.003 0.000 2.704 189 A HA 0.524 4.843 4.320 -0.002 0.000 0.260 189 A C 1.019 178.610 177.584 0.012 0.000 1.144 189 A CA 0.567 52.606 52.037 0.003 0.000 0.985 189 A CB -0.527 18.476 19.000 0.004 0.000 1.256 189 A HN 0.909 nan 8.150 nan 0.000 0.598 190 G N 0.318 109.126 108.800 0.015 0.000 2.441 190 G HA2 0.344 4.303 3.960 -0.002 0.000 0.243 190 G HA3 0.344 4.303 3.960 -0.002 0.000 0.243 190 G C 1.047 175.979 174.900 0.054 0.000 1.281 190 G CA 0.669 45.791 45.100 0.036 0.000 0.854 190 G HN 0.588 nan 8.290 nan 0.000 0.560 191 T N -0.894 113.699 114.554 0.064 0.000 3.055 191 T HA 0.170 4.519 4.350 -0.002 0.000 0.265 191 T C 2.067 176.809 174.700 0.070 0.000 1.111 191 T CA 0.996 63.128 62.100 0.054 0.000 1.118 191 T CB -0.158 68.737 68.868 0.045 0.000 0.909 191 T HN 1.972 nan 8.240 nan 0.000 0.501 192 G N 1.182 110.058 108.800 0.127 0.000 2.233 192 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.270 192 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.270 192 G C 1.191 176.174 174.900 0.139 0.000 1.011 192 G CA 0.477 45.678 45.100 0.168 0.000 0.762 192 G HN 1.093 nan 8.290 nan 0.000 0.511 193 A N 0.087 122.968 122.820 0.102 0.000 1.903 193 A HA 0.124 4.443 4.320 -0.002 0.000 0.219 193 A C 2.788 180.376 177.584 0.006 0.000 1.191 193 A CA 2.692 54.748 52.037 0.033 0.000 0.638 193 A CB -0.842 18.159 19.000 0.001 0.000 0.823 193 A HN 1.898 nan 8.150 nan 0.000 0.451 194 A N -0.603 122.231 122.820 0.024 0.000 2.209 194 A HA 0.200 4.519 4.320 -0.002 0.000 0.212 194 A C 1.733 179.411 177.584 0.156 0.000 1.158 194 A CA 1.593 53.551 52.037 -0.132 0.000 0.742 194 A CB -0.491 18.183 19.000 -0.543 0.000 0.790 194 A HN 1.127 nan 8.150 nan 0.000 0.472 195 S N -1.509 114.322 115.700 0.218 0.000 2.855 195 S HA 0.178 4.647 4.470 -0.002 0.000 0.249 195 S C 0.207 174.773 174.600 -0.058 0.000 1.033 195 S CA -0.055 58.191 58.200 0.076 0.000 1.038 195 S CB -0.627 62.514 63.200 -0.098 0.000 0.960 195 S HN 0.493 nan 8.310 nan 0.000 0.548 196 N N 1.511 120.198 118.700 -0.023 0.000 2.721 196 N HA -0.225 4.514 4.740 -0.002 0.000 0.249 196 N C 0.926 176.396 175.510 -0.066 0.000 1.072 196 N CA 0.928 53.952 53.050 -0.043 0.000 0.710 196 N CB -1.547 36.911 38.487 -0.048 0.000 0.993 196 N HN 1.140 nan 8.380 nan 0.000 0.547 197 G N -0.236 108.528 108.800 -0.061 0.000 2.213 197 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.236 197 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.236 197 G C 0.715 175.528 174.900 -0.145 0.000 0.991 197 G CA 0.931 45.991 45.100 -0.067 0.000 0.629 197 G HN 0.497 nan 8.290 nan 0.000 0.517 198 K N -0.436 119.790 120.400 -0.290 0.000 2.032 198 K HA -0.039 4.280 4.320 -0.002 0.000 0.209 198 K C 1.074 177.352 176.600 -0.536 0.000 1.048 198 K CA 1.691 57.672 56.287 -0.510 0.000 0.927 198 K CB -0.171 31.823 32.500 -0.843 0.000 0.712 198 K HN 0.456 nan 8.250 nan 0.000 0.441 199 Y N 1.812 121.997 120.300 -0.192 0.000 2.811 199 Y HA 0.167 4.716 4.550 -0.001 0.000 0.330 199 Y C -0.310 175.549 175.900 -0.068 0.000 1.081 199 Y CA -0.796 57.174 58.100 -0.217 0.000 1.408 199 Y CB -0.440 37.684 38.460 -0.560 0.000 1.235 199 Y HN 0.015 nan 8.280 nan 0.000 0.529 200 K N -0.383 120.046 120.400 0.048 0.000 2.276 200 K HA 0.473 4.792 4.320 -0.002 0.000 0.259 200 K C 0.777 177.417 176.600 0.066 0.000 1.001 200 K CA -0.211 56.113 56.287 0.063 0.000 0.927 200 K CB 0.680 33.199 32.500 0.032 0.000 0.969 200 K HN 0.263 nan 8.250 nan 0.000 0.490 201 G N 1.054 109.885 108.800 0.051 0.000 2.588 201 G HA2 0.128 4.087 3.960 -0.002 0.000 0.281 201 G HA3 0.128 4.087 3.960 -0.002 0.000 0.281 201 G C 0.607 175.524 174.900 0.028 0.000 1.236 201 G CA -0.918 44.203 45.100 0.035 0.000 0.969 201 G HN 0.621 nan 8.290 nan 0.000 0.504 202 M N 0.104 119.703 119.600 -0.002 0.000 2.394 202 M HA 0.111 4.590 4.480 -0.002 0.000 0.264 202 M C 1.471 177.753 176.300 -0.031 0.000 1.073 202 M CA 0.401 55.677 55.300 -0.040 0.000 1.111 202 M CB -0.583 31.910 32.600 -0.178 0.000 1.401 202 M HN 0.506 nan 8.290 nan 0.000 0.448 203 A N 0.343 123.150 122.820 -0.022 0.000 2.978 203 A HA 0.532 4.851 4.320 -0.002 0.000 0.341 203 A C -1.929 175.653 177.584 -0.003 0.000 1.105 203 A CA -1.010 51.017 52.037 -0.017 0.000 0.819 203 A CB 0.143 19.126 19.000 -0.028 0.000 1.080 203 A HN 0.091 nan 8.150 nan 0.000 0.476 204 P HA -0.042 nan 4.420 nan 0.000 0.230 204 P C 1.443 178.747 177.300 0.006 0.000 1.158 204 P CA 1.659 64.766 63.100 0.011 0.000 0.769 204 P CB 0.341 32.050 31.700 0.014 0.000 0.807 205 G N -0.732 108.068 108.800 -0.000 0.000 2.744 205 G HA2 0.235 4.194 3.960 -0.002 0.000 0.211 205 G HA3 0.235 4.194 3.960 -0.002 0.000 0.211 205 G C 0.621 175.521 174.900 -0.000 0.000 1.146 205 G CA 0.274 45.373 45.100 -0.002 0.000 0.787 205 G HN 0.398 nan 8.290 nan 0.000 0.534 206 A N 0.592 123.411 122.820 -0.001 0.000 2.425 206 A HA 0.536 4.855 4.320 -0.002 0.000 0.242 206 A C 0.398 177.988 177.584 0.010 0.000 1.077 206 A CA -0.029 52.009 52.037 0.001 0.000 0.781 206 A CB 0.549 19.547 19.000 -0.003 0.000 1.020 206 A HN 0.123 nan 8.150 nan 0.000 0.494 207 K N 0.423 120.833 120.400 0.017 0.000 2.090 207 K HA 0.644 4.963 4.320 -0.002 0.000 0.249 207 K C -0.655 175.961 176.600 0.026 0.000 0.995 207 K CA -0.240 56.062 56.287 0.025 0.000 0.914 207 K CB 1.020 33.542 32.500 0.037 0.000 1.057 207 K HN 0.615 nan 8.250 nan 0.000 0.462 208 L N 0.529 121.768 121.223 0.026 0.000 2.354 208 L HA 0.508 4.847 4.340 -0.002 0.000 0.269 208 L C -0.697 176.184 176.870 0.018 0.000 1.005 208 L CA -1.248 53.607 54.840 0.026 0.000 0.819 208 L CB 2.164 44.239 42.059 0.026 0.000 1.311 208 L HN 0.104 nan 8.230 nan 0.000 0.423 209 V N 0.905 120.834 119.914 0.025 0.000 2.487 209 V HA 0.547 4.666 4.120 -0.002 0.000 0.298 209 V C 0.275 176.385 176.094 0.027 0.000 1.028 209 V CA -0.544 61.758 62.300 0.004 0.000 0.860 209 V CB 1.819 33.658 31.823 0.026 0.000 0.991 209 V HN 0.855 nan 8.190 nan 0.000 0.427 210 G N 5.000 113.844 108.800 0.074 0.000 2.325 210 G HA2 0.665 4.624 3.960 -0.002 0.000 0.298 210 G HA3 0.665 4.624 3.960 -0.002 0.000 0.298 210 G C -0.683 174.003 174.900 -0.357 0.000 1.134 210 G CA -0.289 44.859 45.100 0.081 0.000 0.876 210 G HN 0.651 nan 8.290 nan 0.000 0.452 211 I N 2.287 122.626 120.570 -0.384 0.000 2.495 211 I HA 0.239 4.408 4.170 -0.002 0.000 0.277 211 I C 0.143 176.004 176.117 -0.428 0.000 1.045 211 I CA -0.612 60.346 61.300 -0.570 0.000 1.135 211 I CB 1.640 39.451 38.000 -0.315 0.000 1.241 211 I HN 0.361 nan 8.210 nan 0.000 0.469 212 K N 5.730 125.754 120.400 -0.628 0.000 2.285 212 K HA 0.367 4.686 4.320 -0.002 0.000 0.286 212 K C 0.576 177.085 176.600 -0.151 0.000 1.072 212 K CA -0.245 55.836 56.287 -0.343 0.000 0.913 212 K CB 1.079 33.346 32.500 -0.388 0.000 1.067 212 K HN 0.554 nan 8.250 nan 0.000 0.479 213 V N 1.794 121.677 119.914 -0.051 0.000 3.451 213 V HA 0.291 4.410 4.120 -0.002 0.000 0.288 213 V C -0.409 175.702 176.094 0.028 0.000 1.502 213 V CA -0.437 61.876 62.300 0.022 0.000 1.026 213 V CB 0.272 32.102 31.823 0.012 0.000 0.840 213 V HN 0.422 nan 8.190 nan 0.000 0.437 214 L N 3.438 124.668 121.223 0.012 0.000 2.331 214 L HA 0.618 4.957 4.340 -0.002 0.000 0.275 214 L C 0.269 177.156 176.870 0.028 0.000 1.022 214 L CA -0.328 54.522 54.840 0.017 0.000 0.812 214 L CB 1.490 43.548 42.059 -0.001 0.000 1.257 214 L HN 0.591 nan 8.230 nan 0.000 0.435 215 N N 0.483 119.204 118.700 0.035 0.000 2.374 215 N HA 0.171 4.910 4.740 -0.002 0.000 0.284 215 N C 1.075 176.615 175.510 0.049 0.000 1.280 215 N CA 0.079 53.161 53.050 0.053 0.000 0.963 215 N CB -0.184 38.334 38.487 0.053 0.000 1.141 215 N HN 0.580 nan 8.380 nan 0.000 0.565 216 G N -1.682 107.157 108.800 0.065 0.000 2.501 216 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.220 216 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.220 216 G C 0.821 175.740 174.900 0.033 0.000 1.114 216 G CA 0.454 45.592 45.100 0.063 0.000 0.757 216 G HN 0.659 nan 8.290 nan 0.000 0.559 217 Q N -0.539 119.272 119.800 0.017 0.000 2.280 217 Q HA 0.266 4.605 4.340 -0.002 0.000 0.201 217 Q C 1.462 177.443 176.000 -0.031 0.000 0.890 217 Q CA 0.208 56.008 55.803 -0.005 0.000 0.947 217 Q CB 0.673 29.408 28.738 -0.006 0.000 1.081 217 Q HN 0.439 nan 8.270 nan 0.000 0.502 218 G N 1.991 110.773 108.800 -0.031 0.000 2.176 218 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.252 218 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.252 218 G C 0.031 174.884 174.900 -0.078 0.000 1.024 218 G CA 0.646 45.697 45.100 -0.081 0.000 0.755 218 G HN 0.360 nan 8.290 nan 0.000 0.507 219 S N -1.044 114.635 115.700 -0.035 0.000 2.607 219 S HA 0.986 5.455 4.470 -0.002 0.000 0.303 219 S C 0.306 174.910 174.600 0.005 0.000 1.086 219 S CA 0.727 58.915 58.200 -0.021 0.000 0.995 219 S CB 2.307 65.497 63.200 -0.015 0.000 1.084 219 S HN 1.925 nan 8.310 nan 0.000 0.507 220 G N 0.893 109.703 108.800 0.017 0.000 2.548 220 G HA2 0.557 4.516 3.960 -0.002 0.000 0.301 220 G HA3 0.557 4.516 3.960 -0.002 0.000 0.301 220 G C -1.480 173.453 174.900 0.055 0.000 1.349 220 G CA -0.569 44.555 45.100 0.040 0.000 0.792 220 G HN 0.803 nan 8.290 nan 0.000 0.481 221 S N -0.470 115.276 115.700 0.076 0.000 2.638 221 S HA 0.428 4.897 4.470 -0.002 0.000 0.298 221 S C 1.652 176.310 174.600 0.098 0.000 1.111 221 S CA -0.793 57.464 58.200 0.095 0.000 1.027 221 S CB 1.445 64.707 63.200 0.105 0.000 1.064 221 S HN 0.448 nan 8.310 nan 0.000 0.525 222 I N 2.304 122.942 120.570 0.114 0.000 2.145 222 I HA -0.221 3.948 4.170 -0.002 0.000 0.244 222 I C 2.668 178.834 176.117 0.081 0.000 1.075 222 I CA 1.957 63.317 61.300 0.100 0.000 1.332 222 I CB -1.784 36.290 38.000 0.124 0.000 1.033 222 I HN 0.792 nan 8.210 nan 0.000 0.410 223 S N 0.429 116.217 115.700 0.147 0.000 2.383 223 S HA -0.195 4.274 4.470 -0.002 0.000 0.229 223 S C 1.554 176.230 174.600 0.127 0.000 1.030 223 S CA 1.385 59.743 58.200 0.263 0.000 1.002 223 S CB -0.491 62.964 63.200 0.424 0.000 0.829 223 S HN 0.432 nan 8.310 nan 0.000 0.467 224 D N 1.688 122.165 120.400 0.128 0.000 2.144 224 D HA -0.005 4.634 4.640 -0.002 0.000 0.200 224 D C 1.988 178.211 176.300 -0.127 0.000 0.978 224 D CA 0.850 54.843 54.000 -0.011 0.000 0.833 224 D CB -0.216 40.644 40.800 0.100 0.000 0.961 224 D HN 0.371 nan 8.370 nan 0.000 0.470 225 I N 1.326 121.861 120.570 -0.059 0.000 2.202 225 I HA -0.161 4.008 4.170 -0.002 0.000 0.242 225 I C 2.628 178.670 176.117 -0.126 0.000 1.091 225 I CA 0.622 61.884 61.300 -0.063 0.000 1.368 225 I CB -1.047 36.941 38.000 -0.021 0.000 1.058 225 I HN 0.000 nan 8.210 nan 0.000 0.410 226 I N 0.856 121.317 120.570 -0.181 0.000 2.264 226 I HA -0.333 3.836 4.170 -0.002 0.000 0.248 226 I C 2.449 178.362 176.117 -0.340 0.000 1.111 226 I CA 1.444 62.550 61.300 -0.323 0.000 1.382 226 I CB -0.573 37.067 38.000 -0.600 0.000 1.060 226 I HN 0.411 nan 8.210 nan 0.000 0.418 227 N N 1.320 119.792 118.700 -0.379 0.000 2.120 227 N HA -0.151 4.588 4.740 -0.002 0.000 0.188 227 N C 1.997 177.279 175.510 -0.379 0.000 1.024 227 N CA 1.525 54.261 53.050 -0.524 0.000 0.852 227 N CB -0.088 37.596 38.487 -1.338 0.000 1.003 227 N HN 0.369 nan 8.380 nan 0.000 0.424 228 G N 0.879 109.527 108.800 -0.254 0.000 2.418 228 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.217 228 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.217 228 G C 1.680 176.646 174.900 0.110 0.000 1.158 228 G CA 0.806 45.907 45.100 0.001 0.000 0.771 228 G HN 0.232 nan 8.290 nan 0.000 0.545 229 V N 1.073 121.003 119.914 0.026 0.000 2.358 229 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 229 V C 2.565 178.718 176.094 0.098 0.000 1.047 229 V CA 2.040 64.375 62.300 0.060 0.000 1.035 229 V CB -0.340 31.482 31.823 -0.001 0.000 0.658 229 V HN 0.365 nan 8.190 nan 0.000 0.452 230 D N -1.021 119.415 120.400 0.059 0.000 2.092 230 D HA -0.275 4.364 4.640 -0.002 0.000 0.193 230 D C 1.980 178.409 176.300 0.215 0.000 0.994 230 D CA 1.879 55.950 54.000 0.118 0.000 0.828 230 D CB -0.165 40.709 40.800 0.123 0.000 0.963 230 D HN 0.590 nan 8.370 nan 0.000 0.450 231 W N 1.455 122.805 121.300 0.083 0.000 2.338 231 W HA -0.184 4.475 4.660 -0.001 0.000 0.304 231 W C 2.438 179.038 176.519 0.134 0.000 1.212 231 W CA 2.595 60.040 57.345 0.167 0.000 1.264 231 W CB -0.372 29.278 29.460 0.317 0.000 1.142 231 W HN 0.057 nan 8.180 nan 0.000 0.512 232 A N -0.288 122.809 122.820 0.463 0.000 1.883 232 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 232 A C 1.976 179.594 177.584 0.057 0.000 1.186 232 A CA 2.402 54.607 52.037 0.279 0.000 0.624 232 A CB -1.256 17.909 19.000 0.275 0.000 0.822 232 A HN 0.194 nan 8.150 nan 0.000 0.444 233 V N -0.087 119.861 119.914 0.056 0.000 2.295 233 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 233 V C 2.734 178.790 176.094 -0.064 0.000 1.049 233 V CA 2.027 64.329 62.300 0.004 0.000 1.024 233 V CB -0.785 31.056 31.823 0.030 0.000 0.648 233 V HN 0.518 nan 8.190 nan 0.000 0.447 234 Q N 0.206 119.953 119.800 -0.089 0.000 2.135 234 Q HA -0.118 4.221 4.340 -0.002 0.000 0.204 234 Q C 1.713 177.550 176.000 -0.272 0.000 0.981 234 Q CA 1.271 56.972 55.803 -0.170 0.000 0.856 234 Q CB -0.498 28.141 28.738 -0.165 0.000 0.902 234 Q HN 0.649 nan 8.270 nan 0.000 0.425 235 N N 0.366 118.826 118.700 -0.399 0.000 2.251 235 N HA -0.002 4.737 4.740 -0.002 0.000 0.217 235 N C 1.197 176.567 175.510 -0.234 0.000 1.124 235 N CA -0.054 52.720 53.050 -0.461 0.000 0.843 235 N CB 0.489 38.434 38.487 -0.904 0.000 1.024 235 N HN 0.253 nan 8.380 nan 0.000 0.501 236 K N 1.272 121.582 120.400 -0.150 0.000 2.026 236 K HA -0.129 4.190 4.320 -0.002 0.000 0.208 236 K C 0.730 177.288 176.600 -0.070 0.000 1.048 236 K CA 1.459 57.706 56.287 -0.066 0.000 0.929 236 K CB 0.254 32.720 32.500 -0.056 0.000 0.713 236 K HN -0.054 nan 8.250 nan 0.000 0.439 237 D N 0.574 120.907 120.400 -0.111 0.000 2.123 237 D HA -0.138 4.501 4.640 -0.002 0.000 0.200 237 D C 1.740 177.948 176.300 -0.153 0.000 0.976 237 D CA 0.933 54.868 54.000 -0.109 0.000 0.831 237 D CB -0.087 40.647 40.800 -0.109 0.000 0.974 237 D HN 0.257 nan 8.370 nan 0.000 0.469 238 K N -0.383 119.859 120.400 -0.264 0.000 2.160 238 K HA -0.180 4.139 4.320 -0.002 0.000 0.206 238 K C 0.788 177.080 176.600 -0.514 0.000 1.047 238 K CA 1.240 57.254 56.287 -0.456 0.000 0.930 238 K CB 0.034 32.113 32.500 -0.701 0.000 0.720 238 K HN 0.202 nan 8.250 nan 0.000 0.450 239 Y N -1.195 119.078 120.300 -0.045 0.000 2.527 239 Y HA 0.282 4.831 4.550 -0.002 0.000 0.247 239 Y C 0.801 176.700 175.900 -0.002 0.000 1.138 239 Y CA -0.073 58.027 58.100 -0.001 0.000 1.228 239 Y CB 1.222 39.705 38.460 0.038 0.000 1.252 239 Y HN 0.195 nan 8.280 nan 0.000 0.531 240 G N 1.645 110.493 108.800 0.080 0.000 2.246 240 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.273 240 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.273 240 G C 0.045 174.978 174.900 0.054 0.000 1.055 240 G CA 0.085 45.210 45.100 0.043 0.000 0.851 240 G HN 0.354 nan 8.290 nan 0.000 0.500 241 I N -0.475 120.138 120.570 0.071 0.000 2.556 241 I HA 0.188 4.357 4.170 -0.002 0.000 0.284 241 I C 1.270 177.397 176.117 0.017 0.000 1.114 241 I CA 0.158 61.498 61.300 0.066 0.000 1.418 241 I CB 0.907 38.964 38.000 0.095 0.000 1.394 241 I HN 0.002 nan 8.210 nan 0.000 0.552 242 K N 4.398 124.800 120.400 0.003 0.000 2.502 242 K HA 0.304 4.623 4.320 -0.002 0.000 0.211 242 K C -0.501 176.071 176.600 -0.047 0.000 1.259 242 K CA 0.367 56.633 56.287 -0.034 0.000 0.983 242 K CB 1.382 33.857 32.500 -0.042 0.000 1.054 242 K HN 0.396 nan 8.250 nan 0.000 0.572 243 V N 3.109 123.014 119.914 -0.014 0.000 2.709 243 V HA 0.507 4.626 4.120 -0.002 0.000 0.308 243 V C -0.379 175.733 176.094 0.031 0.000 1.062 243 V CA -1.163 61.134 62.300 -0.004 0.000 0.901 243 V CB 2.224 34.047 31.823 -0.001 0.000 1.003 243 V HN 0.149 nan 8.190 nan 0.000 0.425 244 I N 0.612 121.211 120.570 0.048 0.000 2.646 244 I HA 0.690 4.859 4.170 -0.002 0.000 0.299 244 I C -0.719 175.443 176.117 0.074 0.000 1.036 244 I CA -0.522 60.819 61.300 0.069 0.000 1.074 244 I CB 2.260 40.311 38.000 0.085 0.000 1.258 244 I HN 0.598 nan 8.210 nan 0.000 0.430 245 N N 5.147 123.888 118.700 0.069 0.000 2.354 245 N HA 0.509 5.248 4.740 -0.002 0.000 0.287 245 N C -1.881 173.670 175.510 0.069 0.000 1.016 245 N CA -0.436 52.655 53.050 0.068 0.000 0.871 245 N CB 2.189 40.709 38.487 0.055 0.000 1.299 245 N HN 0.632 nan 8.380 nan 0.000 0.482 246 L N 2.487 123.754 121.223 0.075 0.000 2.417 246 L HA 0.277 4.616 4.340 -0.002 0.000 0.259 246 L C 0.343 177.263 176.870 0.082 0.000 1.023 246 L CA -0.157 54.727 54.840 0.072 0.000 0.901 246 L CB 1.444 43.540 42.059 0.061 0.000 1.227 246 L HN 0.439 nan 8.230 nan 0.000 0.454 247 S N 4.251 120.018 115.700 0.112 0.000 3.513 247 S HA 0.571 5.040 4.470 -0.002 0.000 0.209 247 S C -0.278 174.410 174.600 0.146 0.000 1.446 247 S CA -0.360 57.928 58.200 0.147 0.000 1.150 247 S CB -0.718 62.599 63.200 0.195 0.000 1.266 247 S HN 0.412 nan 8.310 nan 0.000 0.502 248 L N -2.615 118.650 121.223 0.071 0.000 2.838 248 L HA 1.062 5.401 4.340 -0.002 0.000 0.266 248 L C -0.465 176.413 176.870 0.012 0.000 1.040 248 L CA -0.755 54.097 54.840 0.020 0.000 0.906 248 L CB 0.863 42.931 42.059 0.015 0.000 1.501 248 L HN 0.127 nan 8.230 nan 0.000 0.407 249 G N -0.655 108.141 108.800 -0.007 0.000 2.328 249 G HA2 0.580 4.539 3.960 -0.002 0.000 0.295 249 G HA3 0.580 4.539 3.960 -0.002 0.000 0.295 249 G C -1.662 173.224 174.900 -0.023 0.000 1.413 249 G CA -0.168 44.928 45.100 -0.006 0.000 0.817 249 G HN 1.032 nan 8.290 nan 0.000 0.546 250 S N -0.838 114.842 115.700 -0.033 0.000 2.654 250 S HA 0.633 5.102 4.470 -0.002 0.000 0.283 250 S C 1.137 175.683 174.600 -0.091 0.000 1.180 250 S CA 0.167 58.318 58.200 -0.081 0.000 1.021 250 S CB 1.769 64.881 63.200 -0.147 0.000 1.018 250 S HN 1.626 nan 8.310 nan 0.000 0.532 251 S N -0.291 115.344 115.700 -0.107 0.000 2.524 251 S HA 0.090 4.559 4.470 -0.002 0.000 0.215 251 S C 0.249 174.789 174.600 -0.101 0.000 0.986 251 S CA -0.434 57.716 58.200 -0.084 0.000 0.911 251 S CB -0.418 62.743 63.200 -0.065 0.000 0.805 251 S HN 0.730 nan 8.310 nan 0.000 0.501 252 Q N 2.723 122.424 119.800 -0.165 0.000 2.263 252 Q HA 0.226 4.565 4.340 -0.002 0.000 0.270 252 Q C -0.179 175.751 176.000 -0.118 0.000 1.104 252 Q CA -0.183 55.517 55.803 -0.171 0.000 0.909 252 Q CB 0.503 29.058 28.738 -0.305 0.000 1.214 252 Q HN 0.349 nan 8.270 nan 0.000 0.400 253 S N 2.177 117.841 115.700 -0.061 0.000 2.810 253 S HA -0.062 4.407 4.470 -0.002 0.000 0.329 253 S C -0.118 174.465 174.600 -0.027 0.000 1.231 253 S CA 0.209 58.398 58.200 -0.017 0.000 1.042 253 S CB 0.221 63.436 63.200 0.025 0.000 0.756 253 S HN 0.598 nan 8.310 nan 0.000 0.504 254 S N 2.096 117.787 115.700 -0.015 0.000 2.566 254 S HA 0.504 4.973 4.470 -0.002 0.000 0.298 254 S C -0.082 174.517 174.600 -0.001 0.000 1.083 254 S CA -0.576 57.616 58.200 -0.013 0.000 0.978 254 S CB 1.366 64.559 63.200 -0.012 0.000 1.073 254 S HN 0.825 nan 8.310 nan 0.000 0.491 255 D N 1.178 121.574 120.400 -0.006 0.000 2.368 255 D HA 0.239 4.878 4.640 -0.002 0.000 0.218 255 D C 1.166 177.463 176.300 -0.005 0.000 1.112 255 D CA 0.405 54.405 54.000 -0.000 0.000 0.834 255 D CB -0.462 40.337 40.800 -0.001 0.000 0.953 255 D HN 1.002 nan 8.370 nan 0.000 0.505 256 G N 0.601 109.397 108.800 -0.007 0.000 2.179 256 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.257 256 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.257 256 G C 0.929 175.834 174.900 0.008 0.000 1.010 256 G CA 1.031 46.129 45.100 -0.003 0.000 0.736 256 G HN 0.671 nan 8.290 nan 0.000 0.513 257 T N -1.855 112.698 114.554 -0.001 0.000 3.054 257 T HA 0.293 4.642 4.350 -0.002 0.000 0.255 257 T C 0.898 175.617 174.700 0.031 0.000 1.035 257 T CA 0.655 62.767 62.100 0.021 0.000 0.941 257 T CB 0.311 69.179 68.868 0.000 0.000 1.026 257 T HN 0.677 nan 8.240 nan 0.000 0.533 258 D N 1.598 121.994 120.400 -0.006 0.000 2.362 258 D HA 0.052 4.691 4.640 -0.002 0.000 0.238 258 D C 0.681 177.092 176.300 0.185 0.000 1.212 258 D CA -0.264 53.762 54.000 0.043 0.000 0.902 258 D CB 1.082 41.922 40.800 0.066 0.000 1.180 258 D HN 0.067 nan 8.370 nan 0.000 0.445 259 S N -0.099 115.760 115.700 0.264 0.000 2.383 259 S HA -0.184 4.285 4.470 -0.002 0.000 0.229 259 S C 1.655 176.283 174.600 0.047 0.000 1.030 259 S CA 0.893 59.200 58.200 0.177 0.000 1.002 259 S CB -0.335 62.952 63.200 0.144 0.000 0.829 259 S HN 0.567 nan 8.310 nan 0.000 0.467 260 L N 1.227 122.476 121.223 0.043 0.000 2.131 260 L HA 0.134 4.473 4.340 -0.002 0.000 0.206 260 L C 2.113 178.990 176.870 0.012 0.000 1.087 260 L CA 1.403 56.242 54.840 -0.002 0.000 0.767 260 L CB -0.902 41.169 42.059 0.020 0.000 0.917 260 L HN 0.080 nan 8.230 nan 0.000 0.441 261 S N -0.201 115.520 115.700 0.035 0.000 2.359 261 S HA -0.268 4.201 4.470 -0.002 0.000 0.223 261 S C 1.834 176.449 174.600 0.026 0.000 1.039 261 S CA 1.858 60.074 58.200 0.025 0.000 1.042 261 S CB -0.375 62.839 63.200 0.025 0.000 0.915 261 S HN 0.601 nan 8.310 nan 0.000 0.439 262 Q N 0.707 120.534 119.800 0.045 0.000 2.077 262 Q HA -0.165 4.174 4.340 -0.002 0.000 0.206 262 Q C 2.551 178.566 176.000 0.024 0.000 0.989 262 Q CA 1.528 57.358 55.803 0.045 0.000 0.853 262 Q CB -0.459 28.323 28.738 0.074 0.000 0.907 262 Q HN 0.605 nan 8.270 nan 0.000 0.418 263 A N 1.064 123.879 122.820 -0.008 0.000 1.865 263 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 263 A C 2.422 180.015 177.584 0.015 0.000 1.191 263 A CA 2.123 54.140 52.037 -0.034 0.000 0.623 263 A CB -1.116 17.812 19.000 -0.121 0.000 0.826 263 A HN 0.351 nan 8.150 nan 0.000 0.444 264 V N -1.473 118.457 119.914 0.027 0.000 2.427 264 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 264 V C 1.943 178.106 176.094 0.115 0.000 1.051 264 V CA 2.188 64.531 62.300 0.071 0.000 1.048 264 V CB -1.352 30.511 31.823 0.066 0.000 0.666 264 V HN 0.441 nan 8.190 nan 0.000 0.456 265 N N 2.281 121.019 118.700 0.063 0.000 2.037 265 N HA -0.208 4.531 4.740 -0.002 0.000 0.196 265 N C 1.630 177.223 175.510 0.139 0.000 1.034 265 N CA 2.283 55.374 53.050 0.068 0.000 0.861 265 N CB -0.834 37.662 38.487 0.014 0.000 1.039 265 N HN 0.610 nan 8.380 nan 0.000 0.427 266 N N 0.660 119.420 118.700 0.099 0.000 2.309 266 N HA -0.011 4.728 4.740 -0.002 0.000 0.182 266 N C 1.567 177.145 175.510 0.113 0.000 1.018 266 N CA 0.975 54.084 53.050 0.099 0.000 0.876 266 N CB -0.424 38.101 38.487 0.064 0.000 0.972 266 N HN 0.285 nan 8.380 nan 0.000 0.434 267 A N 0.836 123.729 122.820 0.121 0.000 1.898 267 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 267 A C 2.029 179.695 177.584 0.136 0.000 1.181 267 A CA 0.848 52.950 52.037 0.109 0.000 0.620 267 A CB -0.985 18.079 19.000 0.107 0.000 0.819 267 A HN 0.496 nan 8.150 nan 0.000 0.442 268 W N 1.457 122.761 121.300 0.008 0.000 2.317 268 W HA -0.201 4.458 4.660 -0.002 0.000 0.318 268 W C 0.906 177.426 176.519 0.001 0.000 1.227 268 W CA 2.283 59.631 57.345 0.004 0.000 1.269 268 W CB -0.434 29.027 29.460 0.002 0.000 1.155 268 W HN 0.416 nan 8.180 nan 0.000 0.484 269 D N 0.222 120.789 120.400 0.278 0.000 2.309 269 D HA -0.093 4.546 4.640 -0.002 0.000 0.212 269 D C 1.930 178.256 176.300 0.043 0.000 0.968 269 D CA 1.417 55.508 54.000 0.151 0.000 0.882 269 D CB -0.503 40.380 40.800 0.138 0.000 0.918 269 D HN 0.153 nan 8.370 nan 0.000 0.503 270 A N -0.489 122.346 122.820 0.025 0.000 2.251 270 A HA 0.461 4.780 4.320 -0.002 0.000 0.209 270 A C 1.592 179.143 177.584 -0.054 0.000 1.187 270 A CA 0.775 52.808 52.037 -0.007 0.000 0.823 270 A CB 0.047 19.051 19.000 0.006 0.000 0.846 270 A HN 0.205 nan 8.150 nan 0.000 0.486 271 G N -1.224 107.510 108.800 -0.111 0.000 2.135 271 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.183 271 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.183 271 G C -0.178 174.598 174.900 -0.207 0.000 1.004 271 G CA -0.016 44.983 45.100 -0.168 0.000 0.677 271 G HN 0.367 nan 8.290 nan 0.000 0.512 272 L N 0.910 122.000 121.223 -0.222 0.000 2.317 272 L HA 0.574 4.913 4.340 -0.002 0.000 0.281 272 L C 0.766 177.418 176.870 -0.363 0.000 1.024 272 L CA -1.321 53.403 54.840 -0.192 0.000 0.810 272 L CB 2.045 44.068 42.059 -0.060 0.000 1.240 272 L HN -0.080 nan 8.230 nan 0.000 0.427 273 V N 4.552 124.272 119.914 -0.323 0.000 2.403 273 V HA 0.051 4.170 4.120 -0.002 0.000 0.265 273 V C 0.273 176.352 176.094 -0.025 0.000 1.034 273 V CA -0.174 61.921 62.300 -0.342 0.000 1.036 273 V CB 0.895 32.600 31.823 -0.196 0.000 1.032 273 V HN 0.380 nan 8.190 nan 0.000 0.478 274 V N 6.695 126.744 119.914 0.225 0.000 2.407 274 V HA 0.435 4.554 4.120 -0.002 0.000 0.278 274 V C 0.032 176.306 176.094 0.301 0.000 1.037 274 V CA -0.382 62.093 62.300 0.292 0.000 0.900 274 V CB 1.693 33.734 31.823 0.363 0.000 0.983 274 V HN 0.594 nan 8.190 nan 0.000 0.459 275 V N 5.475 125.496 119.914 0.178 0.000 2.604 275 V HA 0.685 4.804 4.120 -0.002 0.000 0.305 275 V C -0.373 175.785 176.094 0.107 0.000 1.043 275 V CA -0.593 61.794 62.300 0.145 0.000 0.888 275 V CB 2.064 33.959 31.823 0.119 0.000 0.995 275 V HN 0.572 nan 8.190 nan 0.000 0.429 276 V N 2.501 122.468 119.914 0.089 0.000 2.888 276 V HA 0.749 4.868 4.120 -0.002 0.000 0.309 276 V C 0.178 176.307 176.094 0.058 0.000 1.114 276 V CA -0.655 61.686 62.300 0.068 0.000 0.940 276 V CB 2.259 34.114 31.823 0.053 0.000 1.021 276 V HN 1.086 nan 8.190 nan 0.000 0.426 277 A N 2.813 125.667 122.820 0.057 0.000 2.440 277 A HA 0.653 4.972 4.320 -0.002 0.000 0.251 277 A C 1.393 178.997 177.584 0.034 0.000 1.089 277 A CA 0.464 52.533 52.037 0.055 0.000 0.779 277 A CB 0.802 19.841 19.000 0.065 0.000 1.022 277 A HN 1.565 nan 8.150 nan 0.000 0.492 278 A N 2.058 124.894 122.820 0.027 0.000 2.019 278 A HA 0.427 4.746 4.320 -0.002 0.000 0.219 278 A C 1.514 179.101 177.584 0.006 0.000 1.164 278 A CA 1.698 53.737 52.037 0.004 0.000 0.644 278 A CB -0.943 18.049 19.000 -0.013 0.000 0.805 278 A HN 2.860 nan 8.150 nan 0.000 0.449 279 G N -1.832 106.985 108.800 0.028 0.000 2.570 279 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.686 279 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.686 279 G C -0.605 174.339 174.900 0.073 0.000 1.257 279 G CA -0.179 44.937 45.100 0.027 0.000 0.846 279 G HN 0.245 nan 8.290 nan 0.000 0.627 280 N N -0.088 118.653 118.700 0.067 0.000 2.328 280 N HA 0.274 5.013 4.740 -0.002 0.000 0.247 280 N C 1.398 176.964 175.510 0.092 0.000 1.165 280 N CA 0.464 53.601 53.050 0.145 0.000 0.873 280 N CB 1.017 39.501 38.487 -0.005 0.000 1.125 280 N HN 0.404 nan 8.380 nan 0.000 0.513 281 S N -0.858 114.869 115.700 0.046 0.000 2.593 281 S HA 0.136 4.605 4.470 -0.002 0.000 0.217 281 S C 1.318 175.932 174.600 0.024 0.000 0.966 281 S CA -0.394 57.818 58.200 0.020 0.000 0.914 281 S CB 0.185 63.382 63.200 -0.005 0.000 0.776 281 S HN 0.451 nan 8.310 nan 0.000 0.523 282 G N 2.723 111.543 108.800 0.032 0.000 2.683 282 G HA2 0.255 4.214 3.960 -0.002 0.000 0.260 282 G HA3 0.255 4.214 3.960 -0.002 0.000 0.260 282 G C -1.818 173.091 174.900 0.014 0.000 1.238 282 G CA -0.766 44.333 45.100 -0.001 0.000 0.934 282 G HN 0.165 nan 8.290 nan 0.000 0.534 283 P HA 0.119 nan 4.420 nan 0.000 0.274 283 P C -0.249 177.035 177.300 -0.027 0.000 1.352 283 P CA -0.361 62.720 63.100 -0.032 0.000 0.947 283 P CB 0.443 32.124 31.700 -0.030 0.000 1.437 284 N N 1.295 119.990 118.700 -0.009 0.000 2.467 284 N HA 0.112 4.851 4.740 -0.002 0.000 0.262 284 N C 0.505 176.005 175.510 -0.016 0.000 1.234 284 N CA -0.061 52.989 53.050 0.001 0.000 0.952 284 N CB 0.908 39.409 38.487 0.024 0.000 1.158 284 N HN 0.048 nan 8.380 nan 0.000 0.463 285 K N 0.320 120.710 120.400 -0.016 0.000 2.234 285 K HA -0.021 4.298 4.320 -0.002 0.000 0.251 285 K C -0.335 176.273 176.600 0.013 0.000 1.011 285 K CA 0.135 56.358 56.287 -0.107 0.000 0.889 285 K CB 0.055 32.446 32.500 -0.182 0.000 1.011 285 K HN 0.461 nan 8.250 nan 0.000 0.505 286 Y N -1.123 119.096 120.300 -0.136 0.000 3.589 286 Y HA -0.239 4.309 4.550 -0.002 0.000 0.218 286 Y C 0.756 176.603 175.900 -0.088 0.000 1.234 286 Y CA 1.024 59.053 58.100 -0.117 0.000 1.576 286 Y CB -2.581 35.822 38.460 -0.094 0.000 1.487 286 Y HN 0.754 nan 8.280 nan 0.000 0.616 287 T N -4.158 110.399 114.554 0.004 0.000 3.214 287 T HA 0.494 4.843 4.350 -0.002 0.000 0.264 287 T C 0.128 174.810 174.700 -0.031 0.000 1.012 287 T CA -0.090 62.005 62.100 -0.008 0.000 0.901 287 T CB 0.085 68.946 68.868 -0.012 0.000 1.070 287 T HN 0.049 nan 8.240 nan 0.000 0.561 288 V N 1.915 121.804 119.914 -0.042 0.000 2.383 288 V HA 0.714 4.833 4.120 -0.002 0.000 0.275 288 V C 0.977 177.050 176.094 -0.036 0.000 1.036 288 V CA -0.238 62.033 62.300 -0.048 0.000 0.889 288 V CB 0.946 32.724 31.823 -0.075 0.000 0.985 288 V HN 0.664 nan 8.190 nan 0.000 0.459 289 G N 3.310 112.088 108.800 -0.037 0.000 3.008 289 G HA2 0.492 4.451 3.960 -0.002 0.000 0.181 289 G HA3 0.492 4.451 3.960 -0.002 0.000 0.181 289 G C -0.406 174.477 174.900 -0.028 0.000 1.309 289 G CA -0.349 44.724 45.100 -0.044 0.000 1.009 289 G HN 0.628 nan 8.290 nan 0.000 0.584 290 S N 0.388 116.075 115.700 -0.022 0.000 2.489 290 S HA 0.577 5.046 4.470 -0.002 0.000 0.291 290 S C -1.894 172.713 174.600 0.012 0.000 1.151 290 S CA -1.569 56.636 58.200 0.009 0.000 1.082 290 S CB 2.032 65.261 63.200 0.048 0.000 1.019 290 S HN 0.302 nan 8.310 nan 0.000 0.492 291 P HA 0.261 nan 4.420 nan 0.000 0.261 291 P C 0.829 178.130 177.300 0.002 0.000 1.352 291 P CA -0.049 63.059 63.100 0.014 0.000 0.891 291 P CB 0.032 31.744 31.700 0.021 0.000 1.383 292 A N 1.222 124.040 122.820 -0.004 0.000 2.032 292 A HA -0.086 4.233 4.320 -0.002 0.000 0.221 292 A C 2.240 179.807 177.584 -0.028 0.000 1.165 292 A CA 1.978 54.007 52.037 -0.013 0.000 0.645 292 A CB -1.214 17.776 19.000 -0.016 0.000 0.807 292 A HN 0.281 nan 8.150 nan 0.000 0.453 293 A N -0.685 122.118 122.820 -0.028 0.000 2.169 293 A HA 0.558 4.877 4.320 -0.002 0.000 0.212 293 A C 1.375 178.934 177.584 -0.040 0.000 1.153 293 A CA 0.679 52.695 52.037 -0.035 0.000 0.756 293 A CB -0.786 18.199 19.000 -0.025 0.000 0.813 293 A HN 1.103 nan 8.150 nan 0.000 0.471 294 A N 0.898 123.695 122.820 -0.038 0.000 2.548 294 A HA 0.346 4.665 4.320 -0.002 0.000 0.247 294 A C 1.632 179.155 177.584 -0.102 0.000 1.067 294 A CA 0.521 52.526 52.037 -0.053 0.000 0.757 294 A CB -0.017 18.959 19.000 -0.041 0.000 0.996 294 A HN 1.018 nan 8.150 nan 0.000 0.504 295 S N 2.734 118.369 115.700 -0.110 0.000 2.383 295 S HA -0.152 4.317 4.470 -0.002 0.000 0.227 295 S C 1.462 175.899 174.600 -0.272 0.000 1.026 295 S CA 1.391 59.504 58.200 -0.144 0.000 0.981 295 S CB -0.259 62.883 63.200 -0.096 0.000 0.818 295 S HN 0.756 nan 8.310 nan 0.000 0.472 296 K N 1.351 121.522 120.400 -0.381 0.000 2.296 296 K HA 0.132 4.451 4.320 -0.002 0.000 0.200 296 K C 1.108 176.962 176.600 -1.244 0.000 1.048 296 K CA 0.767 56.579 56.287 -0.792 0.000 0.966 296 K CB -0.355 31.661 32.500 -0.807 0.000 0.754 296 K HN 0.564 nan 8.250 nan 0.000 0.466 297 V N -0.308 119.210 119.914 -0.660 0.000 3.083 297 V HA 0.267 4.386 4.120 -0.002 0.000 0.306 297 V C 0.223 176.161 176.094 -0.260 0.000 1.077 297 V CA -0.852 61.190 62.300 -0.430 0.000 1.073 297 V CB 0.730 32.516 31.823 -0.062 0.000 1.081 297 V HN -0.014 nan 8.190 nan 0.000 0.474 298 I N 2.360 122.929 120.570 -0.002 0.000 2.322 298 I HA 0.288 4.457 4.170 -0.002 0.000 0.292 298 I C 0.272 176.418 176.117 0.048 0.000 1.060 298 I CA 0.225 61.556 61.300 0.052 0.000 1.309 298 I CB 0.799 38.893 38.000 0.157 0.000 1.415 298 I HN 0.725 nan 8.210 nan 0.000 0.492 299 T N 6.051 120.617 114.554 0.020 0.000 2.795 299 T HA 0.477 4.826 4.350 -0.002 0.000 0.282 299 T C -0.113 174.607 174.700 0.033 0.000 0.980 299 T CA -0.474 61.638 62.100 0.021 0.000 1.012 299 T CB 1.795 70.659 68.868 -0.007 0.000 0.936 299 T HN 0.195 nan 8.240 nan 0.000 0.457 300 V N 2.928 122.864 119.914 0.037 0.000 2.443 300 V HA 0.657 4.776 4.120 -0.002 0.000 0.293 300 V C 0.779 176.884 176.094 0.019 0.000 1.021 300 V CA -0.815 61.510 62.300 0.042 0.000 0.848 300 V CB 1.595 33.459 31.823 0.069 0.000 0.998 300 V HN 1.040 nan 8.190 nan 0.000 0.424 301 G N 2.997 111.789 108.800 -0.013 0.000 2.557 301 G HA2 0.693 4.652 3.960 -0.002 0.000 0.292 301 G HA3 0.693 4.652 3.960 -0.002 0.000 0.292 301 G C -0.394 174.461 174.900 -0.076 0.000 1.237 301 G CA -0.130 44.931 45.100 -0.064 0.000 0.978 301 G HN 1.097 nan 8.290 nan 0.000 0.498 302 A N -0.638 122.089 122.820 -0.154 0.000 2.318 302 A HA 0.673 4.992 4.320 -0.002 0.000 0.317 302 A C -0.026 177.410 177.584 -0.246 0.000 1.159 302 A CA -0.458 51.485 52.037 -0.157 0.000 0.799 302 A CB 1.229 20.161 19.000 -0.114 0.000 1.194 302 A HN 1.743 nan 8.150 nan 0.000 0.479 303 V N 0.373 120.192 119.914 -0.157 0.000 2.975 303 V HA 0.800 4.919 4.120 -0.002 0.000 0.318 303 V C -0.147 175.900 176.094 -0.078 0.000 1.077 303 V CA -0.744 61.478 62.300 -0.129 0.000 1.000 303 V CB 1.535 33.332 31.823 -0.043 0.000 1.066 303 V HN 0.920 nan 8.190 nan 0.000 0.452 304 D N 0.585 120.967 120.400 -0.029 0.000 2.506 304 D HA 0.228 4.867 4.640 -0.002 0.000 0.272 304 D C 0.933 177.212 176.300 -0.034 0.000 1.214 304 D CA -0.559 53.451 54.000 0.017 0.000 1.067 304 D CB 0.791 41.654 40.800 0.105 0.000 1.117 304 D HN 0.603 nan 8.370 nan 0.000 0.578 305 K N -1.281 119.051 120.400 -0.114 0.000 2.163 305 K HA -0.245 4.074 4.320 -0.002 0.000 0.210 305 K C 0.811 177.133 176.600 -0.463 0.000 1.048 305 K CA 1.636 57.706 56.287 -0.362 0.000 0.928 305 K CB -0.320 31.794 32.500 -0.644 0.000 0.716 305 K HN 0.461 nan 8.250 nan 0.000 0.459 306 Y N 0.332 120.634 120.300 0.003 0.000 2.571 306 Y HA 0.097 4.645 4.550 -0.002 0.000 0.275 306 Y C -0.088 175.813 175.900 0.001 0.000 1.179 306 Y CA -0.370 57.728 58.100 -0.003 0.000 1.242 306 Y CB 0.369 38.832 38.460 0.005 0.000 1.126 306 Y HN 0.073 nan 8.280 nan 0.000 0.524 307 D N -0.271 120.170 120.400 0.069 0.000 2.911 307 D HA -0.155 4.484 4.640 -0.002 0.000 0.227 307 D C -0.722 175.680 176.300 0.169 0.000 1.164 307 D CA 0.559 54.609 54.000 0.084 0.000 0.782 307 D CB -1.177 39.653 40.800 0.051 0.000 1.094 307 D HN 0.068 nan 8.370 nan 0.000 0.425 308 V N 1.282 121.295 119.914 0.166 0.000 2.407 308 V HA 0.293 4.412 4.120 -0.002 0.000 0.278 308 V C 1.112 177.227 176.094 0.036 0.000 1.037 308 V CA -0.962 61.445 62.300 0.178 0.000 0.900 308 V CB 1.590 33.501 31.823 0.146 0.000 0.983 308 V HN 0.118 nan 8.190 nan 0.000 0.459 309 I N 5.530 126.048 120.570 -0.086 0.000 2.919 309 I HA 0.012 4.181 4.170 -0.002 0.000 0.303 309 I C 1.192 177.136 176.117 -0.289 0.000 1.221 309 I CA 0.958 62.016 61.300 -0.403 0.000 1.444 309 I CB 0.904 38.407 38.000 -0.829 0.000 1.331 309 I HN 0.945 nan 8.210 nan 0.000 0.572 310 T N 2.265 116.566 114.554 -0.423 0.000 2.899 310 T HA 0.166 4.515 4.350 -0.002 0.000 0.295 310 T C 0.956 175.391 174.700 -0.442 0.000 1.033 310 T CA -0.538 61.263 62.100 -0.498 0.000 1.084 310 T CB 0.867 69.134 68.868 -1.001 0.000 0.979 310 T HN 0.625 nan 8.240 nan 0.000 0.532 311 D N 0.946 121.194 120.400 -0.252 0.000 2.133 311 D HA -0.133 4.506 4.640 -0.002 0.000 0.192 311 D C 1.604 177.834 176.300 -0.118 0.000 1.001 311 D CA 1.650 55.574 54.000 -0.126 0.000 0.844 311 D CB -0.419 40.378 40.800 -0.005 0.000 0.944 311 D HN 0.813 nan 8.370 nan 0.000 0.447 312 F N 0.486 120.404 119.950 -0.054 0.000 2.293 312 F HA 0.111 4.637 4.527 -0.001 0.000 0.300 312 F C 1.256 177.013 175.800 -0.072 0.000 1.086 312 F CA -0.024 57.939 58.000 -0.062 0.000 1.375 312 F CB -1.013 37.943 39.000 -0.073 0.000 1.045 312 F HN -0.301 nan 8.300 nan 0.000 0.516 313 S N 1.380 116.827 115.700 -0.423 0.000 2.575 313 S HA 0.064 4.533 4.470 -0.002 0.000 0.295 313 S C 0.499 175.039 174.600 -0.100 0.000 1.267 313 S CA -0.374 57.687 58.200 -0.232 0.000 1.074 313 S CB -0.133 62.833 63.200 -0.389 0.000 0.829 313 S HN 0.415 nan 8.310 nan 0.000 0.497 314 S N 3.343 119.024 115.700 -0.032 0.000 2.560 314 S HA 0.237 4.706 4.470 -0.002 0.000 0.284 314 S C 0.227 174.774 174.600 -0.088 0.000 1.327 314 S CA -0.189 57.986 58.200 -0.042 0.000 1.055 314 S CB 0.296 63.480 63.200 -0.027 0.000 0.868 314 S HN 0.633 nan 8.310 nan 0.000 0.506 315 R N 0.974 121.416 120.500 -0.097 0.000 2.604 315 R HA 0.587 4.926 4.340 -0.002 0.000 0.287 315 R C 0.892 177.082 176.300 -0.184 0.000 0.970 315 R CA -0.100 55.919 56.100 -0.136 0.000 0.946 315 R CB 1.004 31.227 30.300 -0.130 0.000 1.127 315 R HN 0.722 nan 8.270 nan 0.000 0.473 316 G N 2.656 111.315 108.800 -0.235 0.000 2.525 316 G HA2 0.225 4.184 3.960 -0.002 0.000 0.276 316 G HA3 0.225 4.184 3.960 -0.002 0.000 0.276 316 G C -2.119 172.399 174.900 -0.636 0.000 1.388 316 G CA -0.796 44.092 45.100 -0.354 0.000 1.050 316 G HN 0.429 nan 8.290 nan 0.000 0.520 317 P HA 0.171 nan 4.420 nan 0.000 0.286 317 P C 0.604 177.669 177.300 -0.392 0.000 1.293 317 P CA -0.125 62.554 63.100 -0.701 0.000 0.770 317 P CB 0.091 31.230 31.700 -0.935 0.000 1.206 318 T N -3.983 110.454 114.554 -0.195 0.000 2.701 318 T HA 0.234 4.583 4.350 -0.002 0.000 0.303 318 T C 1.622 176.358 174.700 0.060 0.000 1.030 318 T CA 0.156 62.221 62.100 -0.058 0.000 1.010 318 T CB -0.397 68.452 68.868 -0.033 0.000 1.007 318 T HN 0.439 nan 8.240 nan 0.000 0.532 319 A N 1.126 124.005 122.820 0.098 0.000 1.978 319 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 319 A C 1.751 179.412 177.584 0.128 0.000 1.170 319 A CA 1.671 53.788 52.037 0.133 0.000 0.636 319 A CB -0.943 18.083 19.000 0.043 0.000 0.810 319 A HN 0.969 nan 8.150 nan 0.000 0.448 320 D N -1.638 118.814 120.400 0.088 0.000 2.434 320 D HA 0.056 4.695 4.640 -0.002 0.000 0.232 320 D C -0.146 176.228 176.300 0.123 0.000 1.166 320 D CA -0.061 53.992 54.000 0.089 0.000 0.830 320 D CB -0.776 40.057 40.800 0.054 0.000 0.960 320 D HN 0.227 nan 8.370 nan 0.000 0.497 321 N N 0.371 119.162 118.700 0.152 0.000 2.741 321 N HA -0.192 4.547 4.740 -0.002 0.000 0.251 321 N C -0.536 175.078 175.510 0.173 0.000 1.112 321 N CA 0.483 53.647 53.050 0.190 0.000 0.750 321 N CB -1.266 37.418 38.487 0.328 0.000 1.119 321 N HN 0.513 nan 8.380 nan 0.000 0.561 322 R N 0.071 120.611 120.500 0.068 0.000 2.531 322 R HA 0.344 4.683 4.340 -0.002 0.000 0.273 322 R C 0.388 176.652 176.300 -0.059 0.000 1.070 322 R CA -0.901 55.227 56.100 0.046 0.000 1.112 322 R CB 0.618 30.936 30.300 0.029 0.000 1.049 322 R HN 0.067 nan 8.270 nan 0.000 0.508 323 L N 2.999 124.155 121.223 -0.112 0.000 2.456 323 L HA 0.146 4.485 4.340 -0.002 0.000 0.277 323 L C -0.728 176.033 176.870 -0.182 0.000 1.124 323 L CA 0.957 55.676 54.840 -0.201 0.000 0.880 323 L CB -0.061 41.750 42.059 -0.413 0.000 1.192 323 L HN 0.357 nan 8.230 nan 0.000 0.463 324 K N 6.295 126.601 120.400 -0.156 0.000 2.527 324 K HA 0.566 4.885 4.320 -0.002 0.000 0.260 324 K C -2.828 173.709 176.600 -0.105 0.000 0.937 324 K CA -1.640 54.585 56.287 -0.103 0.000 0.826 324 K CB 2.295 34.738 32.500 -0.096 0.000 1.359 324 K HN 0.261 nan 8.250 nan 0.000 0.434 325 P HA 0.233 nan 4.420 nan 0.000 0.276 325 P C -0.116 177.213 177.300 0.048 0.000 1.244 325 P CA -0.069 63.023 63.100 -0.014 0.000 0.801 325 P CB 0.969 32.661 31.700 -0.014 0.000 1.006 326 E N 0.081 120.340 120.200 0.099 0.000 2.107 326 E HA -0.015 4.334 4.350 -0.002 0.000 0.191 326 E C 0.708 177.420 176.600 0.187 0.000 0.982 326 E CA 1.113 57.653 56.400 0.234 0.000 0.809 326 E CB -0.198 29.620 29.700 0.197 0.000 0.756 326 E HN 0.424 nan 8.360 nan 0.000 0.459 327 V N -2.441 117.538 119.914 0.108 0.000 3.114 327 V HA 0.699 4.818 4.120 -0.002 0.000 0.308 327 V C -0.371 175.766 176.094 0.070 0.000 1.168 327 V CA -1.208 61.149 62.300 0.094 0.000 1.015 327 V CB 1.906 33.777 31.823 0.079 0.000 1.050 327 V HN -0.086 nan 8.190 nan 0.000 0.433 328 V N -0.945 119.012 119.914 0.072 0.000 3.046 328 V HA 1.130 5.249 4.120 -0.002 0.000 0.316 328 V C 0.001 176.120 176.094 0.042 0.000 1.104 328 V CA -0.251 62.066 62.300 0.028 0.000 1.006 328 V CB 1.289 33.094 31.823 -0.030 0.000 1.058 328 V HN 2.500 nan 8.190 nan 0.000 0.440 329 A N 1.773 124.590 122.820 -0.006 0.000 2.610 329 A HA 0.937 5.256 4.320 -0.002 0.000 0.291 329 A C -3.296 174.199 177.584 -0.147 0.000 1.086 329 A CA -1.699 50.295 52.037 -0.071 0.000 0.677 329 A CB 1.515 20.515 19.000 0.001 0.000 1.278 329 A HN 0.711 nan 8.150 nan 0.000 0.414 330 P HA 0.242 nan 4.420 nan 0.000 0.261 330 P C 0.720 177.963 177.300 -0.095 0.000 1.183 330 P CA 1.204 64.187 63.100 -0.195 0.000 0.761 330 P CB 0.619 32.154 31.700 -0.274 0.000 0.785 331 G N 2.470 111.255 108.800 -0.026 0.000 4.162 331 G HA2 0.002 3.961 3.960 -0.002 0.000 0.252 331 G HA3 0.002 3.961 3.960 -0.002 0.000 0.252 331 G C -0.032 174.924 174.900 0.093 0.000 1.064 331 G CA -0.016 45.113 45.100 0.049 0.000 0.850 331 G HN 0.501 nan 8.290 nan 0.000 0.454 332 N N 0.068 118.804 118.700 0.060 0.000 2.469 332 N HA 0.227 4.966 4.740 -0.002 0.000 0.253 332 N C -0.176 175.400 175.510 0.110 0.000 0.970 332 N CA -0.797 52.286 53.050 0.055 0.000 0.940 332 N CB 0.548 39.105 38.487 0.117 0.000 1.128 332 N HN 0.209 nan 8.380 nan 0.000 0.503 333 W N 3.147 124.498 121.300 0.085 0.000 5.963 333 W HA -0.200 4.459 4.660 -0.002 0.000 0.400 333 W C -0.289 176.255 176.519 0.041 0.000 1.530 333 W CA -0.432 56.941 57.345 0.047 0.000 1.004 333 W CB -1.249 28.232 29.460 0.035 0.000 2.706 333 W HN 0.401 nan 8.180 nan 0.000 1.495 334 I N 1.644 122.330 120.570 0.194 0.000 2.533 334 I HA 0.061 4.230 4.170 -0.002 0.000 0.284 334 I C 1.116 177.343 176.117 0.183 0.000 1.109 334 I CA -0.481 60.912 61.300 0.154 0.000 1.412 334 I CB -0.202 37.872 38.000 0.124 0.000 1.396 334 I HN -0.013 nan 8.210 nan 0.000 0.543 335 I N 6.029 126.608 120.570 0.015 0.000 2.371 335 I HA 0.476 4.645 4.170 -0.002 0.000 0.290 335 I C 0.542 176.534 176.117 -0.209 0.000 1.028 335 I CA 0.167 61.376 61.300 -0.153 0.000 1.345 335 I CB 0.922 38.513 38.000 -0.681 0.000 1.407 335 I HN 0.779 nan 8.210 nan 0.000 0.501 336 A N 4.774 127.554 122.820 -0.065 0.000 2.515 336 A HA 0.853 5.172 4.320 -0.002 0.000 0.299 336 A C -0.848 176.840 177.584 0.173 0.000 1.179 336 A CA -0.599 51.360 52.037 -0.130 0.000 0.656 336 A CB 0.505 19.066 19.000 -0.731 0.000 1.306 336 A HN 0.718 nan 8.150 nan 0.000 0.459 337 A N 0.068 122.903 122.820 0.026 0.000 2.498 337 A HA 0.508 4.827 4.320 -0.002 0.000 0.239 337 A C 0.489 178.072 177.584 -0.002 0.000 1.068 337 A CA 0.373 52.314 52.037 -0.160 0.000 0.766 337 A CB -0.149 18.433 19.000 -0.696 0.000 1.003 337 A HN 0.819 nan 8.150 nan 0.000 0.497 338 R N 2.490 123.015 120.500 0.040 0.000 2.229 338 R HA 0.510 4.849 4.340 -0.002 0.000 0.332 338 R C 0.105 176.476 176.300 0.118 0.000 0.989 338 R CA -0.138 56.023 56.100 0.101 0.000 0.842 338 R CB 0.757 31.114 30.300 0.095 0.000 1.119 338 R HN 0.889 nan 8.270 nan 0.000 0.456 339 A N 3.372 126.242 122.820 0.082 0.000 2.445 339 A HA 0.069 4.388 4.320 -0.002 0.000 0.242 339 A C 0.216 177.848 177.584 0.080 0.000 1.075 339 A CA 0.014 52.104 52.037 0.089 0.000 0.777 339 A CB 0.625 19.662 19.000 0.062 0.000 1.013 339 A HN 0.803 nan 8.150 nan 0.000 0.493 340 S N 1.257 117.004 115.700 0.078 0.000 2.596 340 S HA 0.369 4.838 4.470 -0.002 0.000 0.298 340 S C 1.428 176.043 174.600 0.026 0.000 1.255 340 S CA 1.165 59.385 58.200 0.033 0.000 1.083 340 S CB -0.608 62.606 63.200 0.024 0.000 0.837 340 S HN 2.497 nan 8.310 nan 0.000 0.499 341 G N 3.055 111.859 108.800 0.007 0.000 2.175 341 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.244 341 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.244 341 G C 0.202 175.111 174.900 0.016 0.000 0.982 341 G CA 0.498 45.602 45.100 0.007 0.000 0.641 341 G HN 1.549 nan 8.290 nan 0.000 0.527 342 T N -2.416 112.151 114.554 0.022 0.000 2.930 342 T HA 0.756 5.105 4.350 -0.002 0.000 0.290 342 T C -0.103 174.610 174.700 0.022 0.000 1.052 342 T CA 0.209 62.326 62.100 0.027 0.000 1.017 342 T CB 2.320 71.213 68.868 0.040 0.000 1.137 342 T HN 0.717 nan 8.240 nan 0.000 0.511 343 S N 1.487 117.200 115.700 0.021 0.000 2.486 343 S HA 0.281 4.750 4.470 -0.002 0.000 0.144 343 S C -0.370 174.240 174.600 0.018 0.000 1.542 343 S CA -0.714 57.498 58.200 0.021 0.000 1.262 343 S CB -0.059 63.150 63.200 0.016 0.000 1.462 343 S HN 0.874 nan 8.310 nan 0.000 0.381 344 M N 2.646 122.250 119.600 0.008 0.000 2.228 344 M HA 0.460 4.939 4.480 -0.002 0.000 0.351 344 M C 1.017 177.306 176.300 -0.019 0.000 1.233 344 M CA 1.437 56.725 55.300 -0.019 0.000 1.129 344 M CB 0.119 32.688 32.600 -0.051 0.000 1.604 344 M HN 0.771 nan 8.290 nan 0.000 0.457 345 G N 4.100 112.905 108.800 0.010 0.000 2.550 345 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.277 345 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.277 345 G C -0.914 174.084 174.900 0.164 0.000 1.190 345 G CA -0.081 45.090 45.100 0.119 0.000 0.971 345 G HN 0.778 nan 8.290 nan 0.000 0.559 346 Q N 1.128 121.064 119.800 0.227 0.000 2.425 346 Q HA 0.428 4.767 4.340 -0.002 0.000 0.254 346 Q C -2.662 173.382 176.000 0.074 0.000 1.032 346 Q CA -1.833 54.028 55.803 0.097 0.000 0.798 346 Q CB 2.070 30.792 28.738 -0.026 0.000 1.210 346 Q HN 0.306 nan 8.270 nan 0.000 0.491 347 P HA -0.039 nan 4.420 nan 0.000 0.264 347 P C 0.380 177.713 177.300 0.055 0.000 1.183 347 P CA 0.232 63.368 63.100 0.060 0.000 0.763 347 P CB 0.764 32.487 31.700 0.037 0.000 0.807 348 I N 1.228 121.851 120.570 0.087 0.000 2.927 348 I HA 0.064 4.233 4.170 -0.002 0.000 0.268 348 I C 0.911 177.092 176.117 0.108 0.000 1.153 348 I CA 1.208 62.560 61.300 0.086 0.000 1.459 348 I CB -0.674 37.381 38.000 0.092 0.000 1.149 348 I HN 0.507 nan 8.210 nan 0.000 0.443 349 N N -1.283 117.495 118.700 0.129 0.000 3.441 349 N HA 0.046 4.785 4.740 -0.002 0.000 0.313 349 N C -0.109 175.413 175.510 0.020 0.000 1.526 349 N CA -0.490 52.617 53.050 0.095 0.000 0.871 349 N CB 0.161 38.753 38.487 0.174 0.000 1.779 349 N HN -0.355 nan 8.380 nan 0.000 0.529 350 D N -1.237 119.101 120.400 -0.103 0.000 2.228 350 D HA -0.098 4.541 4.640 -0.002 0.000 0.203 350 D C 0.481 176.554 176.300 -0.378 0.000 0.988 350 D CA 1.703 55.512 54.000 -0.318 0.000 0.864 350 D CB -0.144 40.311 40.800 -0.574 0.000 0.928 350 D HN 0.488 nan 8.370 nan 0.000 0.469 351 Y N -2.090 118.170 120.300 -0.067 0.000 2.498 351 Y HA 0.173 4.722 4.550 -0.001 0.000 0.259 351 Y C -0.019 175.645 175.900 -0.394 0.000 1.086 351 Y CA -0.047 57.895 58.100 -0.264 0.000 1.287 351 Y CB 0.499 38.683 38.460 -0.460 0.000 1.146 351 Y HN -0.175 nan 8.280 nan 0.000 0.523 352 Y N -1.193 119.256 120.300 0.249 0.000 2.524 352 Y HA 0.573 5.122 4.550 -0.002 0.000 0.347 352 Y C -0.010 175.937 175.900 0.079 0.000 1.005 352 Y CA -1.654 56.531 58.100 0.141 0.000 1.025 352 Y CB 2.254 40.742 38.460 0.047 0.000 1.275 352 Y HN -0.367 nan 8.280 nan 0.000 0.460 353 T N 1.317 116.033 114.554 0.269 0.000 2.900 353 T HA 0.871 5.220 4.350 -0.002 0.000 0.303 353 T C -1.595 173.249 174.700 0.240 0.000 1.142 353 T CA -0.515 61.700 62.100 0.191 0.000 1.007 353 T CB 0.965 69.914 68.868 0.134 0.000 1.156 353 T HN 0.821 nan 8.240 nan 0.000 0.490 354 A N 1.833 124.775 122.820 0.203 0.000 2.342 354 A HA 0.987 5.306 4.320 -0.002 0.000 0.323 354 A C -0.412 177.357 177.584 0.308 0.000 1.125 354 A CA -0.330 51.880 52.037 0.289 0.000 0.785 354 A CB 1.065 20.235 19.000 0.284 0.000 1.221 354 A HN 1.434 nan 8.150 nan 0.000 0.463 355 A N 2.724 125.632 122.820 0.147 0.000 2.604 355 A HA 0.916 5.235 4.320 -0.002 0.000 0.295 355 A C -3.358 174.001 177.584 -0.376 0.000 1.067 355 A CA -1.408 50.502 52.037 -0.211 0.000 0.683 355 A CB 1.793 20.572 19.000 -0.368 0.000 1.281 355 A HN 0.534 nan 8.150 nan 0.000 0.407 356 P HA 0.724 nan 4.420 nan 0.000 0.293 356 P C -0.026 176.972 177.300 -0.503 0.000 1.291 356 P CA -0.258 62.470 63.100 -0.621 0.000 0.867 356 P CB 1.958 33.078 31.700 -0.966 0.000 1.074 357 G N -0.130 108.540 108.800 -0.217 0.000 2.352 357 G HA2 0.215 4.174 3.960 -0.002 0.000 0.305 357 G HA3 0.215 4.174 3.960 -0.002 0.000 0.305 357 G C 0.511 175.512 174.900 0.168 0.000 1.537 357 G CA -0.087 44.897 45.100 -0.194 0.000 0.959 357 G HN 0.499 nan 8.290 nan 0.000 0.668 358 T N -1.377 113.331 114.554 0.256 0.000 2.977 358 T HA 0.133 4.482 4.350 -0.002 0.000 0.271 358 T C 2.531 177.298 174.700 0.112 0.000 1.105 358 T CA 2.029 64.230 62.100 0.167 0.000 1.116 358 T CB -0.133 68.814 68.868 0.131 0.000 0.878 358 T HN 1.756 nan 8.240 nan 0.000 0.509 359 A N 1.584 124.469 122.820 0.108 0.000 1.978 359 A HA -0.016 4.303 4.320 -0.002 0.000 0.220 359 A C 2.219 179.857 177.584 0.090 0.000 1.170 359 A CA 1.866 53.984 52.037 0.136 0.000 0.636 359 A CB -0.707 18.476 19.000 0.306 0.000 0.810 359 A HN 0.500 nan 8.150 nan 0.000 0.448 360 M N -0.744 118.908 119.600 0.087 0.000 2.388 360 M HA 0.207 4.686 4.480 -0.002 0.000 0.265 360 M C 2.272 178.627 176.300 0.093 0.000 1.088 360 M CA 1.186 56.541 55.300 0.093 0.000 1.134 360 M CB -0.516 32.153 32.600 0.114 0.000 1.384 360 M HN 0.373 nan 8.290 nan 0.000 0.447 361 A N -0.637 122.236 122.820 0.088 0.000 1.929 361 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 361 A C 2.279 179.938 177.584 0.126 0.000 1.176 361 A CA 2.011 54.095 52.037 0.078 0.000 0.628 361 A CB -1.152 17.877 19.000 0.049 0.000 0.816 361 A HN 0.425 nan 8.150 nan 0.000 0.444 362 T N 0.816 115.434 114.554 0.107 0.000 2.652 362 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 362 T C -0.331 174.436 174.700 0.111 0.000 1.039 362 T CA 1.821 63.984 62.100 0.105 0.000 1.153 362 T CB -1.004 67.918 68.868 0.090 0.000 0.863 362 T HN 0.488 nan 8.240 nan 0.000 0.428 363 P HA -0.031 nan 4.420 nan 0.000 0.225 363 P C 1.057 178.413 177.300 0.093 0.000 1.156 363 P CA 1.168 64.312 63.100 0.074 0.000 0.787 363 P CB -0.117 31.606 31.700 0.038 0.000 0.802 364 H N 0.604 119.702 119.070 0.046 0.000 2.353 364 H HA -0.113 4.442 4.556 -0.002 0.000 0.298 364 H C 1.624 176.993 175.328 0.069 0.000 1.103 364 H CA 1.956 58.045 56.048 0.068 0.000 1.293 364 H CB -0.482 29.331 29.762 0.085 0.000 1.372 364 H HN -0.188 nan 8.280 nan 0.000 0.501 365 V N 0.435 120.452 119.914 0.173 0.000 2.488 365 V HA -0.137 3.982 4.120 -0.002 0.000 0.246 365 V C 2.702 178.821 176.094 0.042 0.000 1.046 365 V CA 1.259 63.623 62.300 0.106 0.000 1.053 365 V CB -0.993 30.912 31.823 0.137 0.000 0.679 365 V HN 0.686 nan 8.190 nan 0.000 0.458 366 A N 0.866 123.716 122.820 0.049 0.000 1.908 366 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 366 A C 2.397 179.978 177.584 -0.005 0.000 1.181 366 A CA 1.996 54.051 52.037 0.031 0.000 0.627 366 A CB -1.145 17.879 19.000 0.041 0.000 0.818 366 A HN 0.521 nan 8.150 nan 0.000 0.445 367 G N -0.267 108.517 108.800 -0.027 0.000 2.422 367 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.218 367 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.218 367 G C 1.507 176.359 174.900 -0.080 0.000 1.140 367 G CA 1.014 46.082 45.100 -0.052 0.000 0.775 367 G HN 0.483 nan 8.290 nan 0.000 0.545 368 I N 1.247 121.752 120.570 -0.107 0.000 2.202 368 I HA -0.130 4.039 4.170 -0.002 0.000 0.242 368 I C 3.314 179.384 176.117 -0.078 0.000 1.091 368 I CA 0.822 62.050 61.300 -0.120 0.000 1.368 368 I CB -0.282 37.637 38.000 -0.135 0.000 1.058 368 I HN 0.234 nan 8.210 nan 0.000 0.410 369 A N 1.073 123.871 122.820 -0.036 0.000 1.903 369 A HA -0.301 4.018 4.320 -0.002 0.000 0.219 369 A C 2.540 180.094 177.584 -0.050 0.000 1.191 369 A CA 2.413 54.439 52.037 -0.019 0.000 0.638 369 A CB -1.008 17.991 19.000 -0.000 0.000 0.823 369 A HN 0.465 nan 8.150 nan 0.000 0.451 370 A N -0.634 122.154 122.820 -0.053 0.000 1.933 370 A HA -0.029 4.290 4.320 -0.002 0.000 0.218 370 A C 2.191 179.718 177.584 -0.096 0.000 1.175 370 A CA 1.450 53.450 52.037 -0.063 0.000 0.628 370 A CB -0.604 18.371 19.000 -0.041 0.000 0.814 370 A HN 0.496 nan 8.150 nan 0.000 0.444 371 L N -0.927 120.234 121.223 -0.104 0.000 1.978 371 L HA -0.247 4.092 4.340 -0.002 0.000 0.218 371 L C 2.499 179.210 176.870 -0.265 0.000 1.075 371 L CA 1.268 56.023 54.840 -0.143 0.000 0.767 371 L CB -0.547 41.427 42.059 -0.141 0.000 0.890 371 L HN 0.301 nan 8.230 nan 0.000 0.434 372 L N -1.006 120.072 121.223 -0.243 0.000 2.042 372 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 372 L C 2.424 179.048 176.870 -0.409 0.000 1.076 372 L CA 1.631 56.275 54.840 -0.326 0.000 0.749 372 L CB -1.219 40.784 42.059 -0.093 0.000 0.893 372 L HN 0.210 nan 8.230 nan 0.000 0.432 373 L N -0.844 120.234 121.223 -0.241 0.000 2.093 373 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 373 L C 2.604 179.324 176.870 -0.249 0.000 1.085 373 L CA 1.384 56.103 54.840 -0.201 0.000 0.755 373 L CB -1.001 40.994 42.059 -0.107 0.000 0.904 373 L HN 0.444 nan 8.230 nan 0.000 0.435 374 Q N -0.688 118.963 119.800 -0.249 0.000 2.050 374 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 374 Q C 2.161 177.913 176.000 -0.413 0.000 0.980 374 Q CA 1.899 57.565 55.803 -0.228 0.000 0.840 374 Q CB -0.004 28.671 28.738 -0.104 0.000 0.898 374 Q HN 0.479 nan 8.270 nan 0.000 0.424 375 A N 0.114 122.449 122.820 -0.808 0.000 1.933 375 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 375 A C 0.210 177.037 177.584 -1.262 0.000 1.175 375 A CA 1.524 52.694 52.037 -1.445 0.000 0.628 375 A CB -0.393 17.322 19.000 -2.141 0.000 0.814 375 A HN 0.603 nan 8.150 nan 0.000 0.444 376 H N -1.738 116.868 119.070 -0.772 0.000 2.429 376 H HA 0.255 4.810 4.556 -0.002 0.000 0.231 376 H C -2.245 172.778 175.328 -0.508 0.000 1.416 376 H CA -1.490 54.051 56.048 -0.845 0.000 1.443 376 H CB 0.757 29.356 29.762 -1.939 0.000 1.591 376 H HN 0.248 nan 8.280 nan 0.000 0.507 377 P HA -0.135 nan 4.420 nan 0.000 0.236 377 P C 1.222 178.503 177.300 -0.031 0.000 1.172 377 P CA 0.942 63.973 63.100 -0.116 0.000 0.759 377 P CB 0.364 32.004 31.700 -0.099 0.000 0.843 378 S N -3.839 111.873 115.700 0.020 0.000 2.540 378 S HA 0.059 4.528 4.470 -0.002 0.000 0.218 378 S C 0.355 175.097 174.600 0.235 0.000 0.977 378 S CA -0.715 57.546 58.200 0.101 0.000 0.918 378 S CB -0.607 62.652 63.200 0.099 0.000 0.806 378 S HN -0.083 nan 8.310 nan 0.000 0.496 379 W N 4.463 125.735 121.300 -0.047 0.000 2.251 379 W HA 0.375 5.034 4.660 -0.002 0.000 0.327 379 W C 1.122 177.578 176.519 -0.106 0.000 1.361 379 W CA -1.037 56.259 57.345 -0.081 0.000 1.234 379 W CB -0.333 29.069 29.460 -0.097 0.000 1.212 379 W HN 0.230 nan 8.180 nan 0.000 0.557 380 T N 1.233 115.819 114.554 0.053 0.000 2.788 380 T HA 0.216 4.565 4.350 -0.002 0.000 0.287 380 T C -1.611 173.007 174.700 -0.136 0.000 1.007 380 T CA -1.451 60.611 62.100 -0.064 0.000 1.005 380 T CB 1.346 70.167 68.868 -0.078 0.000 1.012 380 T HN 0.077 nan 8.240 nan 0.000 0.530 381 P HA -0.106 nan 4.420 nan 0.000 0.216 381 P C 1.229 178.433 177.300 -0.160 0.000 1.153 381 P CA 1.102 63.845 63.100 -0.596 0.000 0.858 381 P CB -0.038 30.727 31.700 -1.559 0.000 0.789 382 D N -0.621 119.817 120.400 0.063 0.000 2.149 382 D HA -0.186 4.453 4.640 -0.002 0.000 0.198 382 D C 1.886 178.168 176.300 -0.030 0.000 0.990 382 D CA 1.318 55.449 54.000 0.219 0.000 0.839 382 D CB -0.293 40.599 40.800 0.154 0.000 0.948 382 D HN 0.124 nan 8.370 nan 0.000 0.460 383 K N 1.084 121.382 120.400 -0.171 0.000 2.097 383 K HA -0.065 4.254 4.320 -0.002 0.000 0.205 383 K C 1.934 178.249 176.600 -0.475 0.000 1.050 383 K CA 0.688 56.716 56.287 -0.431 0.000 0.938 383 K CB -0.521 31.614 32.500 -0.608 0.000 0.718 383 K HN -0.058 nan 8.250 nan 0.000 0.442 384 V N 1.413 121.225 119.914 -0.170 0.000 2.332 384 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 384 V C 2.516 178.575 176.094 -0.057 0.000 1.055 384 V CA 2.266 64.558 62.300 -0.013 0.000 1.038 384 V CB -0.510 31.354 31.823 0.069 0.000 0.651 384 V HN 0.465 nan 8.190 nan 0.000 0.450 385 K N -0.030 120.381 120.400 0.019 0.000 2.025 385 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 385 K C 2.366 178.908 176.600 -0.097 0.000 1.049 385 K CA 1.917 58.242 56.287 0.062 0.000 0.933 385 K CB -0.388 32.247 32.500 0.226 0.000 0.714 385 K HN 0.560 nan 8.250 nan 0.000 0.438 386 T N -0.713 113.726 114.554 -0.190 0.000 2.821 386 T HA -0.056 4.293 4.350 -0.002 0.000 0.267 386 T C 1.912 176.350 174.700 -0.437 0.000 1.046 386 T CA 1.312 63.251 62.100 -0.267 0.000 1.139 386 T CB -0.304 68.411 68.868 -0.256 0.000 0.871 386 T HN 0.299 nan 8.240 nan 0.000 0.454 387 A N 1.299 123.695 122.820 -0.707 0.000 1.908 387 A HA 0.093 4.412 4.320 -0.002 0.000 0.218 387 A C 2.462 179.863 177.584 -0.304 0.000 1.181 387 A CA 1.704 53.215 52.037 -0.876 0.000 0.627 387 A CB -0.926 17.570 19.000 -0.840 0.000 0.818 387 A HN 0.589 nan 8.150 nan 0.000 0.445 388 L N -0.336 120.782 121.223 -0.174 0.000 2.044 388 L HA -0.138 4.201 4.340 -0.002 0.000 0.205 388 L C 2.503 179.336 176.870 -0.062 0.000 1.075 388 L CA 0.809 55.612 54.840 -0.061 0.000 0.747 388 L CB -0.424 41.627 42.059 -0.014 0.000 0.903 388 L HN 0.362 nan 8.230 nan 0.000 0.435 389 I N 0.012 120.515 120.570 -0.113 0.000 2.091 389 I HA -0.319 3.850 4.170 -0.002 0.000 0.239 389 I C 2.373 178.408 176.117 -0.137 0.000 1.061 389 I CA 1.886 63.081 61.300 -0.173 0.000 1.317 389 I CB -0.772 37.056 38.000 -0.287 0.000 1.031 389 I HN 0.399 nan 8.210 nan 0.000 0.401 390 E N 0.167 120.312 120.200 -0.091 0.000 2.152 390 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 390 E C 1.924 178.577 176.600 0.089 0.000 0.983 390 E CA 1.661 58.071 56.400 0.015 0.000 0.818 390 E CB -0.007 29.773 29.700 0.134 0.000 0.758 390 E HN 0.598 nan 8.360 nan 0.000 0.467 391 T N -1.391 113.215 114.554 0.087 0.000 3.100 391 T HA 0.303 4.652 4.350 -0.002 0.000 0.253 391 T C 0.847 175.542 174.700 -0.008 0.000 1.118 391 T CA 0.059 62.202 62.100 0.071 0.000 1.058 391 T CB 0.146 69.118 68.868 0.173 0.000 0.953 391 T HN 0.071 nan 8.240 nan 0.000 0.515 392 A N 2.155 124.982 122.820 0.012 0.000 2.565 392 A HA 0.232 4.551 4.320 -0.002 0.000 0.237 392 A C 0.148 177.761 177.584 0.048 0.000 1.053 392 A CA -0.300 51.759 52.037 0.036 0.000 0.755 392 A CB -0.154 18.871 19.000 0.041 0.000 0.980 392 A HN 0.429 nan 8.150 nan 0.000 0.506 393 D N 1.462 121.898 120.400 0.059 0.000 2.450 393 D HA 0.109 4.748 4.640 -0.002 0.000 0.247 393 D C 0.147 176.474 176.300 0.046 0.000 1.162 393 D CA 0.703 54.728 54.000 0.043 0.000 0.879 393 D CB 0.499 41.286 40.800 -0.020 0.000 1.163 393 D HN 0.412 nan 8.370 nan 0.000 0.472 394 I N 3.356 123.987 120.570 0.100 0.000 2.270 394 I HA -0.073 4.096 4.170 -0.002 0.000 0.300 394 I C 1.733 177.807 176.117 -0.073 0.000 1.186 394 I CA -0.320 61.013 61.300 0.054 0.000 1.431 394 I CB 0.207 38.303 38.000 0.159 0.000 1.485 394 I HN 0.244 nan 8.210 nan 0.000 0.650 395 V N 1.475 121.324 119.914 -0.109 0.000 3.129 395 V HA 0.087 4.206 4.120 -0.002 0.000 0.259 395 V C 0.984 176.953 176.094 -0.208 0.000 1.116 395 V CA 0.865 63.082 62.300 -0.139 0.000 1.127 395 V CB -0.504 31.291 31.823 -0.047 0.000 0.742 395 V HN 0.554 nan 8.190 nan 0.000 0.474 396 K N 0.896 121.083 120.400 -0.356 0.000 2.752 396 K HA 0.507 4.826 4.320 -0.002 0.000 0.199 396 K C -2.280 174.117 176.600 -0.338 0.000 1.069 396 K CA -2.257 53.764 56.287 -0.443 0.000 1.033 396 K CB 1.545 33.493 32.500 -0.920 0.000 1.229 396 K HN 0.072 nan 8.250 nan 0.000 0.572 397 P HA -0.165 nan 4.420 nan 0.000 0.216 397 P C 0.260 177.419 177.300 -0.236 0.000 1.150 397 P CA 1.211 64.211 63.100 -0.167 0.000 0.837 397 P CB 0.190 31.836 31.700 -0.090 0.000 0.786 398 D N -0.971 119.318 120.400 -0.185 0.000 2.338 398 D HA -0.088 4.551 4.640 -0.002 0.000 0.239 398 D C 0.722 176.976 176.300 -0.077 0.000 1.095 398 D CA 0.557 54.469 54.000 -0.147 0.000 0.888 398 D CB -0.609 40.191 40.800 0.000 0.000 0.899 398 D HN 0.267 nan 8.370 nan 0.000 0.525 399 E N -0.386 119.734 120.200 -0.134 0.000 2.759 399 E HA 0.309 4.658 4.350 -0.002 0.000 0.220 399 E C -0.112 176.468 176.600 -0.034 0.000 0.974 399 E CA -0.194 56.177 56.400 -0.049 0.000 1.148 399 E CB 1.215 30.901 29.700 -0.024 0.000 1.059 399 E HN 0.246 nan 8.360 nan 0.000 0.493 400 I N 1.207 121.723 120.570 -0.089 0.000 2.545 400 I HA 0.422 4.591 4.170 -0.002 0.000 0.292 400 I C -0.227 175.871 176.117 -0.030 0.000 1.040 400 I CA -1.017 60.272 61.300 -0.020 0.000 1.068 400 I CB 1.868 39.844 38.000 -0.040 0.000 1.251 400 I HN -0.066 nan 8.210 nan 0.000 0.424 401 A N 4.098 126.943 122.820 0.041 0.000 2.388 401 A HA 0.633 4.952 4.320 -0.002 0.000 0.257 401 A C -0.591 177.025 177.584 0.053 0.000 1.095 401 A CA 0.265 52.360 52.037 0.097 0.000 0.791 401 A CB 0.630 19.730 19.000 0.167 0.000 1.029 401 A HN 0.762 nan 8.150 nan 0.000 0.489 402 D N -0.472 119.963 120.400 0.058 0.000 2.809 402 D HA 0.182 4.821 4.640 -0.002 0.000 0.336 402 D C -0.016 176.304 176.300 0.032 0.000 1.367 402 D CA -0.231 53.797 54.000 0.047 0.000 0.815 402 D CB 0.405 41.250 40.800 0.075 0.000 1.381 402 D HN 0.385 nan 8.370 nan 0.000 0.471 403 I N -0.527 120.045 120.570 0.003 0.000 3.680 403 I HA 0.468 4.637 4.170 -0.002 0.000 0.306 403 I C 1.094 177.161 176.117 -0.082 0.000 1.260 403 I CA 0.454 61.701 61.300 -0.088 0.000 1.201 403 I CB -0.953 36.906 38.000 -0.235 0.000 1.009 403 I HN 0.314 nan 8.210 nan 0.000 0.467 404 A N -0.191 122.618 122.820 -0.017 0.000 1.969 404 A HA 0.262 4.581 4.320 -0.002 0.000 0.205 404 A C 1.743 179.247 177.584 -0.132 0.000 1.364 404 A CA 0.340 52.323 52.037 -0.091 0.000 0.756 404 A CB -0.572 18.371 19.000 -0.095 0.000 0.988 404 A HN 0.355 nan 8.150 nan 0.000 0.490 405 Y N 0.040 120.329 120.300 -0.018 0.000 2.510 405 Y HA 0.329 4.878 4.550 -0.001 0.000 0.273 405 Y C 2.025 177.947 175.900 0.036 0.000 1.119 405 Y CA 0.302 58.403 58.100 0.002 0.000 1.286 405 Y CB 0.132 38.595 38.460 0.006 0.000 1.061 405 Y HN 0.546 nan 8.280 nan 0.000 0.542 406 G N 1.210 110.121 108.800 0.185 0.000 2.591 406 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.298 406 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.298 406 G C 1.243 176.325 174.900 0.305 0.000 1.195 406 G CA 0.502 45.732 45.100 0.217 0.000 0.989 406 G HN 0.572 nan 8.290 nan 0.000 0.551 407 A N 0.410 123.427 122.820 0.327 0.000 2.238 407 A HA 0.618 4.937 4.320 -0.002 0.000 0.208 407 A C 2.028 179.683 177.584 0.117 0.000 1.177 407 A CA 1.922 54.075 52.037 0.192 0.000 0.804 407 A CB -0.701 18.252 19.000 -0.078 0.000 0.823 407 A HN 2.885 nan 8.150 nan 0.000 0.482 408 G N -1.039 107.852 108.800 0.153 0.000 2.352 408 G HA2 0.026 3.985 3.960 -0.002 0.000 0.324 408 G HA3 0.026 3.985 3.960 -0.002 0.000 0.324 408 G C -0.571 174.412 174.900 0.139 0.000 1.249 408 G CA -0.430 44.755 45.100 0.142 0.000 1.053 408 G HN 0.451 nan 8.290 nan 0.000 0.492 409 R N 0.316 120.891 120.500 0.124 0.000 2.229 409 R HA 0.538 4.877 4.340 -0.002 0.000 0.328 409 R C 1.063 177.446 176.300 0.139 0.000 1.009 409 R CA -0.004 56.172 56.100 0.125 0.000 0.864 409 R CB 0.974 31.342 30.300 0.113 0.000 1.085 409 R HN 1.282 nan 8.270 nan 0.000 0.453 410 V N 2.234 122.243 119.914 0.158 0.000 2.901 410 V HA 0.098 4.217 4.120 -0.002 0.000 0.307 410 V C 0.065 176.290 176.094 0.218 0.000 1.084 410 V CA -0.423 61.973 62.300 0.160 0.000 1.184 410 V CB 0.645 32.573 31.823 0.174 0.000 0.941 410 V HN 0.758 nan 8.190 nan 0.000 0.493 411 N N 2.631 121.395 118.700 0.105 0.000 2.504 411 N HA 0.533 5.271 4.740 -0.002 0.000 0.280 411 N C 0.477 175.819 175.510 -0.281 0.000 1.052 411 N CA 0.092 53.168 53.050 0.043 0.000 0.887 411 N CB 2.086 40.663 38.487 0.151 0.000 1.323 411 N HN 0.933 nan 8.380 nan 0.000 0.509 412 A N 3.852 126.137 122.820 -0.891 0.000 1.930 412 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 412 A C 1.727 178.979 177.584 -0.554 0.000 1.175 412 A CA 0.977 52.564 52.037 -0.750 0.000 0.627 412 A CB -0.782 17.643 19.000 -0.958 0.000 0.815 412 A HN 0.802 nan 8.150 nan 0.000 0.443 413 Y N 0.786 120.581 120.300 -0.842 0.000 2.097 413 Y HA -0.252 4.297 4.550 -0.002 0.000 0.282 413 Y C 2.342 178.254 175.900 0.020 0.000 1.152 413 Y CA 2.430 60.351 58.100 -0.298 0.000 1.136 413 Y CB -0.166 38.247 38.460 -0.078 0.000 0.975 413 Y HN 0.228 nan 8.280 nan 0.000 0.498 414 K N -0.165 120.441 120.400 0.343 0.000 2.097 414 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 414 K C 2.290 179.067 176.600 0.295 0.000 1.049 414 K CA 1.054 57.612 56.287 0.452 0.000 0.933 414 K CB -0.349 32.320 32.500 0.283 0.000 0.717 414 K HN 0.443 nan 8.250 nan 0.000 0.442 415 A N 1.486 124.372 122.820 0.110 0.000 1.898 415 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 415 A C 2.371 180.021 177.584 0.109 0.000 1.181 415 A CA 1.633 53.743 52.037 0.121 0.000 0.620 415 A CB -0.626 18.390 19.000 0.027 0.000 0.819 415 A HN 0.313 nan 8.150 nan 0.000 0.442 416 A N -1.745 121.002 122.820 -0.121 0.000 2.024 416 A HA -0.095 4.224 4.320 -0.002 0.000 0.220 416 A C 1.777 179.178 177.584 -0.306 0.000 1.164 416 A CA 1.482 53.349 52.037 -0.284 0.000 0.643 416 A CB -0.653 18.012 19.000 -0.557 0.000 0.806 416 A HN 0.576 nan 8.150 nan 0.000 0.451 417 Y N -2.558 117.614 120.300 -0.212 0.000 2.461 417 Y HA 0.122 4.671 4.550 -0.002 0.000 0.277 417 Y C 1.603 177.147 175.900 -0.593 0.000 1.182 417 Y CA -0.839 56.967 58.100 -0.490 0.000 1.276 417 Y CB -0.774 37.180 38.460 -0.844 0.000 1.087 417 Y HN 0.485 nan 8.280 nan 0.000 0.519 418 Y N 1.417 121.631 120.300 -0.143 0.000 2.062 418 Y HA -0.363 4.186 4.550 -0.002 0.000 0.276 418 Y C 1.836 177.739 175.900 0.005 0.000 1.189 418 Y CA 2.228 60.331 58.100 0.006 0.000 1.130 418 Y CB -0.219 38.291 38.460 0.084 0.000 0.959 418 Y HN 0.055 nan 8.280 nan 0.000 0.499 419 D N -0.713 119.731 120.400 0.074 0.000 2.310 419 D HA -0.109 4.530 4.640 -0.002 0.000 0.212 419 D C 1.286 177.565 176.300 -0.035 0.000 0.965 419 D CA 1.193 55.202 54.000 0.015 0.000 0.879 419 D CB -0.352 40.545 40.800 0.162 0.000 0.921 419 D HN 0.575 nan 8.370 nan 0.000 0.510 420 N N -1.179 117.490 118.700 -0.052 0.000 2.373 420 N HA -0.020 4.719 4.740 -0.002 0.000 0.181 420 N C -0.143 175.380 175.510 0.022 0.000 1.082 420 N CA -0.037 53.003 53.050 -0.017 0.000 0.885 420 N CB 0.295 38.795 38.487 0.022 0.000 0.977 420 N HN 0.051 nan 8.380 nan 0.000 0.462 421 Y N 1.413 121.688 120.300 -0.040 0.000 2.314 421 Y HA 0.451 5.000 4.550 -0.002 0.000 0.334 421 Y C 0.764 176.576 175.900 -0.147 0.000 1.266 421 Y CA -2.143 55.905 58.100 -0.087 0.000 1.391 421 Y CB 0.170 38.588 38.460 -0.071 0.000 1.306 421 Y HN -0.101 nan 8.280 nan 0.000 0.558 422 A N 2.884 125.712 122.820 0.014 0.000 2.425 422 A HA 0.498 4.817 4.320 -0.002 0.000 0.249 422 A C -0.298 177.203 177.584 -0.139 0.000 1.084 422 A CA -0.477 51.512 52.037 -0.079 0.000 0.781 422 A CB -0.059 18.881 19.000 -0.100 0.000 1.019 422 A HN 0.747 nan 8.150 nan 0.000 0.490 423 K N 1.221 121.529 120.400 -0.152 0.000 2.427 423 K HA 0.631 4.949 4.320 -0.002 0.000 0.252 423 K C -1.768 174.710 176.600 -0.204 0.000 0.931 423 K CA -0.668 55.506 56.287 -0.188 0.000 0.793 423 K CB 1.992 34.374 32.500 -0.197 0.000 1.211 423 K HN 0.407 nan 8.250 nan 0.000 0.426 424 L N 1.268 122.329 121.223 -0.269 0.000 2.381 424 L HA 0.518 4.857 4.340 -0.002 0.000 0.268 424 L C -0.714 175.879 176.870 -0.463 0.000 0.997 424 L CA -0.315 54.289 54.840 -0.393 0.000 0.818 424 L CB 2.287 44.049 42.059 -0.495 0.000 1.310 424 L HN 0.614 nan 8.230 nan 0.000 0.416 425 T N 3.321 117.562 114.554 -0.522 0.000 2.864 425 T HA 0.552 4.901 4.350 -0.002 0.000 0.299 425 T C -0.753 173.669 174.700 -0.463 0.000 1.011 425 T CA -0.181 61.700 62.100 -0.365 0.000 0.975 425 T CB 0.173 68.943 68.868 -0.162 0.000 0.962 425 T HN 0.054 nan 8.240 nan 0.000 0.448 426 F N 2.796 122.706 119.950 -0.068 0.000 2.408 426 F HA 0.586 5.112 4.527 -0.002 0.000 0.344 426 F C 1.242 176.988 175.800 -0.090 0.000 1.112 426 F CA -0.842 57.046 58.000 -0.187 0.000 1.096 426 F CB 1.385 40.039 39.000 -0.577 0.000 1.129 426 F HN 0.453 nan 8.300 nan 0.000 0.486 427 T N -0.231 114.372 114.554 0.081 0.000 2.924 427 T HA 0.975 5.324 4.350 -0.002 0.000 0.291 427 T C -0.249 174.334 174.700 -0.195 0.000 1.045 427 T CA -0.634 61.419 62.100 -0.079 0.000 1.015 427 T CB 2.003 70.853 68.868 -0.030 0.000 1.103 427 T HN 1.011 nan 8.240 nan 0.000 0.496 428 G N -0.127 108.278 108.800 -0.658 0.000 2.340 428 G HA2 0.465 4.424 3.960 -0.002 0.000 0.299 428 G HA3 0.465 4.424 3.960 -0.002 0.000 0.299 428 G C -2.478 172.175 174.900 -0.412 0.000 1.291 428 G CA -0.867 43.964 45.100 -0.449 0.000 0.841 428 G HN 1.001 nan 8.290 nan 0.000 0.500 429 Y N 0.060 120.331 120.300 -0.049 0.000 2.346 429 Y HA 0.676 5.225 4.550 -0.002 0.000 0.332 429 Y C -0.840 175.232 175.900 0.287 0.000 0.985 429 Y CA -1.009 57.168 58.100 0.128 0.000 1.112 429 Y CB 1.935 40.439 38.460 0.073 0.000 1.170 429 Y HN 0.576 nan 8.280 nan 0.000 0.447 430 V N 6.477 126.256 119.914 -0.225 0.000 2.612 430 V HA 0.689 4.808 4.120 -0.002 0.000 0.301 430 V C -0.425 175.213 176.094 -0.759 0.000 1.046 430 V CA 0.074 62.187 62.300 -0.312 0.000 0.946 430 V CB 1.766 33.493 31.823 -0.160 0.000 1.003 430 V HN 0.964 nan 8.190 nan 0.000 0.459 431 S N 4.266 119.730 115.700 -0.394 0.000 2.747 431 S HA 0.454 4.923 4.470 -0.002 0.000 0.300 431 S C -0.159 174.373 174.600 -0.113 0.000 1.121 431 S CA -0.727 57.343 58.200 -0.216 0.000 0.995 431 S CB 1.110 64.350 63.200 0.067 0.000 1.113 431 S HN 0.884 nan 8.310 nan 0.000 0.547 432 N N 1.371 120.039 118.700 -0.054 0.000 2.359 432 N HA 0.051 4.790 4.740 -0.002 0.000 0.261 432 N C 0.300 175.771 175.510 -0.065 0.000 1.267 432 N CA 0.572 53.589 53.050 -0.056 0.000 0.864 432 N CB -0.331 38.139 38.487 -0.028 0.000 1.063 432 N HN 0.682 nan 8.380 nan 0.000 0.474 433 K N -0.162 120.187 120.400 -0.086 0.000 3.547 433 K HA -0.128 4.191 4.320 -0.002 0.000 0.309 433 K C 0.546 177.103 176.600 -0.071 0.000 1.324 433 K CA 1.260 57.493 56.287 -0.089 0.000 0.988 433 K CB -2.022 30.425 32.500 -0.089 0.000 1.261 433 K HN 0.764 nan 8.250 nan 0.000 0.444 434 G N 0.377 109.135 108.800 -0.070 0.000 2.563 434 G HA2 0.529 4.488 3.960 -0.002 0.000 0.283 434 G HA3 0.529 4.488 3.960 -0.002 0.000 0.283 434 G C -0.194 174.664 174.900 -0.071 0.000 1.309 434 G CA 0.451 45.514 45.100 -0.062 0.000 1.022 434 G HN 0.429 nan 8.290 nan 0.000 0.501 435 S N -1.466 114.196 115.700 -0.063 0.000 2.565 435 S HA 0.622 5.091 4.470 -0.002 0.000 0.269 435 S C -1.428 173.137 174.600 -0.057 0.000 1.153 435 S CA -0.967 57.190 58.200 -0.071 0.000 0.835 435 S CB 2.384 65.547 63.200 -0.062 0.000 1.122 435 S HN 0.556 nan 8.310 nan 0.000 0.462 436 Q N 0.711 120.469 119.800 -0.069 0.000 2.394 436 Q HA 0.709 5.048 4.340 -0.002 0.000 0.273 436 Q C -0.979 174.957 176.000 -0.106 0.000 1.089 436 Q CA -0.647 55.121 55.803 -0.058 0.000 0.812 436 Q CB 2.357 31.148 28.738 0.089 0.000 1.353 436 Q HN 0.769 nan 8.270 nan 0.000 0.438 437 S N 0.924 116.499 115.700 -0.208 0.000 2.568 437 S HA 0.657 5.126 4.470 -0.002 0.000 0.302 437 S C -0.984 173.323 174.600 -0.487 0.000 1.082 437 S CA -0.603 57.477 58.200 -0.200 0.000 1.009 437 S CB 1.042 64.153 63.200 -0.148 0.000 1.069 437 S HN 0.385 nan 8.310 nan 0.000 0.500 438 H N 1.259 120.233 119.070 -0.160 0.000 2.806 438 H HA 0.375 4.930 4.556 -0.002 0.000 0.367 438 H C -0.903 174.282 175.328 -0.238 0.000 1.136 438 H CA -0.569 55.248 56.048 -0.385 0.000 1.178 438 H CB 1.608 30.735 29.762 -1.059 0.000 1.718 438 H HN 0.518 nan 8.280 nan 0.000 0.540 439 Q N 1.956 121.731 119.800 -0.040 0.000 2.266 439 Q HA 0.467 4.806 4.340 -0.002 0.000 0.261 439 Q C -0.992 175.181 176.000 0.288 0.000 0.985 439 Q CA -0.955 54.887 55.803 0.064 0.000 0.873 439 Q CB 2.517 31.264 28.738 0.016 0.000 1.306 439 Q HN 0.467 nan 8.270 nan 0.000 0.447 440 F N -2.189 117.892 119.950 0.218 0.000 2.613 440 F HA 0.596 5.122 4.527 -0.002 0.000 0.310 440 F C -0.458 175.466 175.800 0.207 0.000 1.085 440 F CA -1.137 57.020 58.000 0.260 0.000 0.945 440 F CB 1.437 40.625 39.000 0.314 0.000 1.298 440 F HN 0.322 nan 8.300 nan 0.000 0.455 441 T N 3.327 118.055 114.554 0.291 0.000 2.845 441 T HA 0.654 5.003 4.350 -0.002 0.000 0.288 441 T C -0.954 173.898 174.700 0.254 0.000 0.980 441 T CA -0.402 61.810 62.100 0.188 0.000 1.071 441 T CB 0.632 69.584 68.868 0.140 0.000 0.941 441 T HN 0.798 nan 8.240 nan 0.000 0.487 442 I N 3.629 124.312 120.570 0.187 0.000 2.686 442 I HA 0.632 4.801 4.170 -0.002 0.000 0.295 442 I C -0.834 175.339 176.117 0.093 0.000 1.114 442 I CA -0.340 61.038 61.300 0.131 0.000 1.038 442 I CB 2.136 40.175 38.000 0.065 0.000 1.238 442 I HN 0.953 nan 8.210 nan 0.000 0.420 443 S N 3.463 119.191 115.700 0.045 0.000 2.579 443 S HA 0.743 5.212 4.470 -0.002 0.000 0.272 443 S C 0.182 174.785 174.600 0.005 0.000 1.141 443 S CA 0.019 58.243 58.200 0.041 0.000 0.843 443 S CB 1.704 64.934 63.200 0.050 0.000 1.122 443 S HN 1.601 nan 8.310 nan 0.000 0.468 444 G N 0.062 108.872 108.800 0.016 0.000 2.162 444 G HA2 0.042 4.001 3.960 -0.002 0.000 0.260 444 G HA3 0.042 4.001 3.960 -0.002 0.000 0.260 444 G C 0.444 175.331 174.900 -0.021 0.000 0.976 444 G CA 0.140 45.244 45.100 0.007 0.000 0.655 444 G HN 1.812 nan 8.290 nan 0.000 0.533 445 A N 0.130 122.916 122.820 -0.056 0.000 2.440 445 A HA 0.674 4.993 4.320 -0.002 0.000 0.251 445 A C 1.648 179.199 177.584 -0.056 0.000 1.089 445 A CA 1.155 53.110 52.037 -0.137 0.000 0.779 445 A CB 0.709 19.560 19.000 -0.248 0.000 1.022 445 A HN 1.408 nan 8.150 nan 0.000 0.492 446 G N 1.192 109.979 108.800 -0.023 0.000 2.430 446 G HA2 0.305 4.264 3.960 -0.002 0.000 0.216 446 G HA3 0.305 4.264 3.960 -0.002 0.000 0.216 446 G C 0.228 175.236 174.900 0.181 0.000 1.146 446 G CA 1.208 46.377 45.100 0.116 0.000 0.793 446 G HN 1.186 nan 8.290 nan 0.000 0.537 447 F N -2.175 117.703 119.950 -0.119 0.000 2.668 447 F HA 0.749 5.275 4.527 -0.002 0.000 0.309 447 F C -1.663 173.934 175.800 -0.339 0.000 1.117 447 F CA -1.727 56.096 58.000 -0.295 0.000 0.951 447 F CB 1.681 40.523 39.000 -0.262 0.000 1.323 447 F HN 0.013 nan 8.300 nan 0.000 0.451 448 V N 1.099 120.771 119.914 -0.404 0.000 2.876 448 V HA 0.820 4.939 4.120 -0.002 0.000 0.312 448 V C -1.339 174.691 176.094 -0.106 0.000 1.085 448 V CA -0.091 61.962 62.300 -0.412 0.000 0.945 448 V CB 2.315 33.877 31.823 -0.435 0.000 1.017 448 V HN 1.141 nan 8.190 nan 0.000 0.428 449 T N 4.572 119.092 114.554 -0.056 0.000 2.912 449 T HA 0.818 5.166 4.350 -0.002 0.000 0.299 449 T C -0.988 173.680 174.700 -0.053 0.000 1.052 449 T CA 0.117 62.229 62.100 0.020 0.000 0.996 449 T CB 1.447 70.419 68.868 0.174 0.000 1.070 449 T HN 1.276 nan 8.240 nan 0.000 0.465 450 A N 2.694 125.498 122.820 -0.026 0.000 2.353 450 A HA 0.725 5.044 4.320 -0.002 0.000 0.299 450 A C -0.350 177.226 177.584 -0.013 0.000 1.089 450 A CA -0.633 51.395 52.037 -0.016 0.000 0.736 450 A CB 1.179 20.191 19.000 0.020 0.000 1.195 450 A HN 0.677 nan 8.150 nan 0.000 0.447 451 T N 2.918 117.446 114.554 -0.043 0.000 2.786 451 T HA 0.492 4.841 4.350 -0.002 0.000 0.283 451 T C -0.678 173.858 174.700 -0.273 0.000 0.992 451 T CA -0.264 61.725 62.100 -0.185 0.000 0.954 451 T CB 0.994 69.693 68.868 -0.282 0.000 0.934 451 T HN 0.639 nan 8.240 nan 0.000 0.440 452 L N 4.752 125.847 121.223 -0.213 0.000 2.282 452 L HA 0.656 4.995 4.340 -0.002 0.000 0.288 452 L C -1.633 175.209 176.870 -0.046 0.000 1.033 452 L CA -0.396 54.449 54.840 0.007 0.000 0.807 452 L CB 0.140 42.304 42.059 0.176 0.000 1.209 452 L HN 0.574 nan 8.230 nan 0.000 0.423 453 Y N 3.434 123.990 120.300 0.427 0.000 2.598 453 Y HA 0.745 5.294 4.550 -0.002 0.000 0.340 453 Y C -0.776 175.487 175.900 0.605 0.000 1.038 453 Y CA -0.401 57.892 58.100 0.321 0.000 1.100 453 Y CB 1.589 40.133 38.460 0.141 0.000 1.281 453 Y HN 0.758 nan 8.280 nan 0.000 0.488 454 W N -0.104 121.445 121.300 0.415 0.000 3.057 454 W HA 0.416 5.075 4.660 -0.002 0.000 0.328 454 W C -0.890 175.848 176.519 0.364 0.000 1.232 454 W CA -0.882 56.686 57.345 0.372 0.000 1.187 454 W CB 0.572 30.246 29.460 0.357 0.000 1.417 454 W HN 0.410 nan 8.180 nan 0.000 0.569 455 D N -0.078 120.612 120.400 0.483 0.000 2.367 455 D HA 0.051 4.690 4.640 -0.002 0.000 0.207 455 D C -0.262 176.164 176.300 0.210 0.000 1.034 455 D CA 0.124 54.287 54.000 0.271 0.000 0.861 455 D CB -0.112 40.824 40.800 0.226 0.000 0.943 455 D HN 0.259 nan 8.370 nan 0.000 0.515 456 N N 0.865 119.760 118.700 0.325 0.000 2.546 456 N HA 0.059 4.798 4.740 -0.002 0.000 0.238 456 N C 0.713 176.221 175.510 -0.004 0.000 0.984 456 N CA -0.082 53.071 53.050 0.172 0.000 0.935 456 N CB 1.500 40.116 38.487 0.216 0.000 1.122 456 N HN -0.006 nan 8.380 nan 0.000 0.510 457 S N 1.258 116.742 115.700 -0.361 0.000 2.474 457 S HA -0.024 4.445 4.470 -0.002 0.000 0.235 457 S C 1.766 176.129 174.600 -0.394 0.000 0.997 457 S CA 0.691 58.325 58.200 -0.943 0.000 0.949 457 S CB -0.214 62.515 63.200 -0.786 0.000 0.766 457 S HN 0.508 nan 8.310 nan 0.000 0.517 458 G N 1.024 109.753 108.800 -0.119 0.000 2.484 458 G HA2 0.132 4.091 3.960 -0.002 0.000 0.218 458 G HA3 0.132 4.091 3.960 -0.002 0.000 0.218 458 G C 0.371 175.318 174.900 0.078 0.000 1.130 458 G CA 0.139 45.237 45.100 -0.004 0.000 0.784 458 G HN 0.540 nan 8.290 nan 0.000 0.543 459 S N 0.469 116.266 115.700 0.162 0.000 2.508 459 S HA 0.361 4.830 4.470 -0.002 0.000 0.284 459 S C -1.019 173.778 174.600 0.328 0.000 1.192 459 S CA -0.574 57.742 58.200 0.194 0.000 1.070 459 S CB 1.994 65.270 63.200 0.125 0.000 1.004 459 S HN 0.207 nan 8.310 nan 0.000 0.493 460 D N 2.504 123.012 120.400 0.180 0.000 2.396 460 D HA 0.367 5.006 4.640 -0.002 0.000 0.225 460 D C -1.069 175.186 176.300 -0.074 0.000 1.121 460 D CA -0.393 53.708 54.000 0.169 0.000 0.853 460 D CB 0.173 41.071 40.800 0.163 0.000 1.043 460 D HN 0.094 nan 8.370 nan 0.000 0.500 461 L N 3.665 124.600 121.223 -0.481 0.000 2.334 461 L HA 0.467 4.806 4.340 -0.002 0.000 0.275 461 L C 0.292 176.937 176.870 -0.375 0.000 1.036 461 L CA -0.427 54.000 54.840 -0.689 0.000 0.807 461 L CB 1.656 42.859 42.059 -1.427 0.000 1.231 461 L HN 0.311 nan 8.230 nan 0.000 0.438 462 D N 1.240 121.541 120.400 -0.165 0.000 2.450 462 D HA 0.677 5.316 4.640 -0.002 0.000 0.238 462 D C -1.269 174.976 176.300 -0.092 0.000 1.020 462 D CA -0.306 53.661 54.000 -0.056 0.000 1.010 462 D CB 2.556 43.410 40.800 0.091 0.000 1.342 462 D HN 0.159 nan 8.370 nan 0.000 0.530 463 L N 1.002 122.072 121.223 -0.255 0.000 2.431 463 L HA 0.471 4.810 4.340 -0.002 0.000 0.266 463 L C -1.944 174.670 176.870 -0.428 0.000 0.978 463 L CA -0.492 54.243 54.840 -0.175 0.000 0.822 463 L CB 1.502 43.520 42.059 -0.069 0.000 1.310 463 L HN 0.317 nan 8.230 nan 0.000 0.409 464 Y N 4.504 124.820 120.300 0.027 0.000 2.477 464 Y HA 0.687 5.236 4.550 -0.002 0.000 0.347 464 Y C -0.975 174.855 175.900 -0.117 0.000 0.981 464 Y CA -0.809 57.247 58.100 -0.074 0.000 1.033 464 Y CB 2.196 40.596 38.460 -0.100 0.000 1.245 464 Y HN 0.460 nan 8.280 nan 0.000 0.455 465 L N 3.865 125.016 121.223 -0.121 0.000 2.333 465 L HA 0.572 4.911 4.340 -0.002 0.000 0.280 465 L C -1.806 174.869 176.870 -0.325 0.000 1.004 465 L CA -1.066 53.757 54.840 -0.029 0.000 0.820 465 L CB 0.476 42.618 42.059 0.138 0.000 1.247 465 L HN 0.493 nan 8.230 nan 0.000 0.416 466 Y N 2.396 122.773 120.300 0.128 0.000 2.393 466 Y HA 0.464 5.013 4.550 -0.002 0.000 0.341 466 Y C 0.169 175.849 175.900 -0.366 0.000 0.988 466 Y CA -1.231 56.818 58.100 -0.085 0.000 1.078 466 Y CB 1.175 39.569 38.460 -0.108 0.000 1.203 466 Y HN 0.697 nan 8.280 nan 0.000 0.453 467 D N 2.473 122.501 120.400 -0.619 0.000 2.393 467 D HA 0.109 4.748 4.640 -0.002 0.000 0.246 467 D C -2.122 173.602 176.300 -0.959 0.000 1.275 467 D CA -2.201 50.919 54.000 -1.467 0.000 0.979 467 D CB 0.187 40.242 40.800 -1.243 0.000 1.101 467 D HN 0.192 nan 8.370 nan 0.000 0.505 468 P HA -0.079 nan 4.420 nan 0.000 0.221 468 P C 0.500 177.599 177.300 -0.336 0.000 1.145 468 P CA 0.977 63.751 63.100 -0.544 0.000 0.795 468 P CB 0.052 31.509 31.700 -0.405 0.000 0.775 469 N N -1.389 117.119 118.700 -0.319 0.000 2.461 469 N HA 0.050 4.789 4.740 -0.002 0.000 0.188 469 N C 1.347 176.751 175.510 -0.177 0.000 1.134 469 N CA 1.128 54.055 53.050 -0.205 0.000 0.878 469 N CB -0.314 38.075 38.487 -0.163 0.000 0.972 469 N HN 0.117 nan 8.380 nan 0.000 0.456 470 G N 0.750 109.430 108.800 -0.200 0.000 2.148 470 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.254 470 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.254 470 G C -0.139 174.757 174.900 -0.008 0.000 0.981 470 G CA -0.342 44.680 45.100 -0.129 0.000 0.670 470 G HN 0.295 nan 8.290 nan 0.000 0.528 471 N N 0.843 119.518 118.700 -0.042 0.000 2.497 471 N HA 0.182 4.921 4.740 -0.002 0.000 0.271 471 N C 0.341 175.887 175.510 0.060 0.000 1.142 471 N CA -0.020 53.033 53.050 0.006 0.000 0.965 471 N CB 0.835 39.283 38.487 -0.066 0.000 1.077 471 N HN 0.532 nan 8.380 nan 0.000 0.462 472 Q N 2.226 122.087 119.800 0.101 0.000 2.286 472 Q HA 0.078 4.417 4.340 -0.002 0.000 0.265 472 Q C 0.712 176.666 176.000 -0.077 0.000 1.080 472 Q CA -0.115 55.608 55.803 -0.135 0.000 0.906 472 Q CB 0.507 29.197 28.738 -0.080 0.000 1.227 472 Q HN 0.585 nan 8.270 nan 0.000 0.409 473 V N 0.251 120.098 119.914 -0.111 0.000 3.605 473 V HA 0.388 4.507 4.120 -0.002 0.000 0.284 473 V C -0.176 175.989 176.094 0.119 0.000 1.386 473 V CA 0.131 62.419 62.300 -0.022 0.000 1.053 473 V CB 0.748 32.422 31.823 -0.250 0.000 0.857 473 V HN 0.633 nan 8.190 nan 0.000 0.436 474 D N -0.289 120.161 120.400 0.083 0.000 2.663 474 D HA 0.486 5.125 4.640 -0.002 0.000 0.233 474 D C -1.438 174.876 176.300 0.023 0.000 1.240 474 D CA -0.360 53.674 54.000 0.055 0.000 0.774 474 D CB 2.049 42.901 40.800 0.088 0.000 1.443 474 D HN 0.361 nan 8.370 nan 0.000 0.441 475 Y N -0.920 119.280 120.300 -0.167 0.000 2.588 475 Y HA 0.766 5.315 4.550 -0.002 0.000 0.343 475 Y C -1.030 174.689 175.900 -0.302 0.000 1.065 475 Y CA -1.129 56.734 58.100 -0.396 0.000 1.038 475 Y CB 1.865 39.986 38.460 -0.565 0.000 1.297 475 Y HN 0.183 nan 8.280 nan 0.000 0.467 476 S N 2.222 117.751 115.700 -0.285 0.000 2.779 476 S HA 0.432 4.901 4.470 -0.002 0.000 0.293 476 S C -1.441 173.189 174.600 0.051 0.000 1.150 476 S CA -0.555 57.586 58.200 -0.098 0.000 1.057 476 S CB -0.141 63.027 63.200 -0.054 0.000 1.021 476 S HN 0.943 nan 8.310 nan 0.000 0.485 477 Y N 1.889 122.150 120.300 -0.066 0.000 2.685 477 Y HA 0.440 4.989 4.550 -0.002 0.000 0.284 477 Y C 0.178 176.019 175.900 -0.098 0.000 0.944 477 Y CA -0.948 57.101 58.100 -0.085 0.000 1.107 477 Y CB -0.243 38.172 38.460 -0.075 0.000 1.188 477 Y HN 0.452 nan 8.280 nan 0.000 0.635 478 T N 0.926 115.461 114.554 -0.032 0.000 2.906 478 T HA 0.225 4.574 4.350 -0.002 0.000 0.320 478 T C 1.315 175.852 174.700 -0.271 0.000 1.088 478 T CA 0.837 62.847 62.100 -0.149 0.000 1.120 478 T CB 1.171 70.019 68.868 -0.033 0.000 1.000 478 T HN 0.726 nan 8.240 nan 0.000 0.550 479 A N 3.818 126.326 122.820 -0.520 0.000 2.123 479 A HA 0.207 4.526 4.320 -0.002 0.000 0.214 479 A C 0.155 177.404 177.584 -0.559 0.000 1.152 479 A CA 0.570 52.215 52.037 -0.654 0.000 0.728 479 A CB -0.219 18.220 19.000 -0.935 0.000 0.814 479 A HN 0.831 nan 8.150 nan 0.000 0.464 480 Y N -1.580 118.707 120.300 -0.023 0.000 2.330 480 Y HA 0.427 4.976 4.550 -0.001 0.000 0.336 480 Y C -0.100 175.804 175.900 0.007 0.000 1.036 480 Y CA -1.124 56.970 58.100 -0.009 0.000 1.125 480 Y CB 0.506 38.906 38.460 -0.099 0.000 1.194 480 Y HN 0.257 nan 8.280 nan 0.000 0.469 481 Y N 2.400 122.739 120.300 0.066 0.000 2.465 481 Y HA 0.470 5.019 4.550 -0.002 0.000 0.331 481 Y C 0.628 176.406 175.900 -0.203 0.000 1.102 481 Y CA 0.596 58.670 58.100 -0.043 0.000 1.358 481 Y CB 0.660 39.105 38.460 -0.024 0.000 1.213 481 Y HN 0.796 nan 8.280 nan 0.000 0.525 482 G N 4.735 112.901 108.800 -1.057 0.000 4.178 482 G HA2 0.134 4.093 3.960 -0.002 0.000 0.188 482 G HA3 0.134 4.093 3.960 -0.002 0.000 0.188 482 G C -0.735 173.710 174.900 -0.758 0.000 0.968 482 G CA 0.228 44.684 45.100 -1.073 0.000 0.965 482 G HN 0.840 nan 8.290 nan 0.000 0.396 483 F N -0.471 119.195 119.950 -0.473 0.000 2.829 483 F HA 0.793 5.319 4.527 -0.002 0.000 0.319 483 F C -1.558 174.217 175.800 -0.042 0.000 1.153 483 F CA -1.570 56.242 58.000 -0.314 0.000 0.912 483 F CB 0.539 39.341 39.000 -0.330 0.000 1.292 483 F HN -0.034 nan 8.300 nan 0.000 0.447 484 E N 0.772 121.171 120.200 0.331 0.000 2.320 484 E HA 0.594 4.943 4.350 -0.002 0.000 0.264 484 E C -1.711 175.003 176.600 0.190 0.000 0.923 484 E CA -1.122 55.431 56.400 0.254 0.000 0.796 484 E CB 2.893 32.701 29.700 0.179 0.000 1.262 484 E HN 0.669 nan 8.360 nan 0.000 0.428 485 K N 0.662 121.139 120.400 0.128 0.000 2.588 485 K HA 0.342 4.660 4.320 -0.002 0.000 0.250 485 K C -1.308 175.301 176.600 0.015 0.000 0.972 485 K CA -0.556 55.764 56.287 0.054 0.000 0.821 485 K CB 1.227 33.766 32.500 0.066 0.000 1.249 485 K HN 0.387 nan 8.250 nan 0.000 0.442 486 V N -0.026 119.891 119.914 0.005 0.000 3.113 486 V HA 1.060 5.179 4.120 -0.002 0.000 0.316 486 V C -0.051 176.060 176.094 0.028 0.000 1.125 486 V CA -0.051 62.252 62.300 0.005 0.000 1.026 486 V CB 1.465 33.291 31.823 0.004 0.000 1.080 486 V HN 0.941 nan 8.190 nan 0.000 0.444 487 G N -0.113 108.720 108.800 0.055 0.000 2.430 487 G HA2 0.579 4.538 3.960 -0.002 0.000 0.300 487 G HA3 0.579 4.538 3.960 -0.002 0.000 0.300 487 G C -2.498 172.455 174.900 0.088 0.000 1.330 487 G CA -0.453 44.656 45.100 0.015 0.000 0.813 487 G HN 1.351 nan 8.290 nan 0.000 0.487 488 Y N -1.089 119.010 120.300 -0.336 0.000 2.558 488 Y HA 0.622 5.171 4.550 -0.002 0.000 0.333 488 Y C -1.576 173.979 175.900 -0.575 0.000 1.125 488 Y CA -1.120 56.818 58.100 -0.269 0.000 1.039 488 Y CB 1.844 40.240 38.460 -0.106 0.000 1.331 488 Y HN 0.621 nan 8.280 nan 0.000 0.456 489 Y N 3.355 123.501 120.300 -0.258 0.000 2.360 489 Y HA 0.288 4.837 4.550 -0.002 0.000 0.337 489 Y C 0.420 176.311 175.900 -0.014 0.000 1.039 489 Y CA -1.209 56.841 58.100 -0.083 0.000 1.109 489 Y CB 1.081 39.479 38.460 -0.104 0.000 1.201 489 Y HN 0.646 nan 8.280 nan 0.000 0.458 490 N N 1.260 120.045 118.700 0.142 0.000 2.707 490 N HA -0.149 4.590 4.740 -0.002 0.000 0.253 490 N C -2.750 172.894 175.510 0.223 0.000 0.998 490 N CA 0.254 53.390 53.050 0.143 0.000 0.751 490 N CB -1.146 37.424 38.487 0.139 0.000 0.920 490 N HN 0.426 nan 8.380 nan 0.000 0.539 491 P HA -0.022 nan 4.420 nan 0.000 0.264 491 P C 0.432 177.957 177.300 0.376 0.000 1.193 491 P CA 0.320 63.640 63.100 0.367 0.000 0.763 491 P CB 0.326 31.935 31.700 -0.151 0.000 0.810 492 T N 0.374 115.221 114.554 0.489 0.000 2.928 492 T HA 0.357 4.706 4.350 -0.002 0.000 0.305 492 T C 0.674 175.580 174.700 0.344 0.000 1.035 492 T CA -0.641 61.641 62.100 0.304 0.000 1.145 492 T CB 0.177 69.155 68.868 0.184 0.000 0.963 492 T HN 0.544 nan 8.240 nan 0.000 0.545 493 A N 2.928 125.872 122.820 0.207 0.000 2.547 493 A HA 0.588 4.907 4.320 -0.002 0.000 0.233 493 A C 1.261 178.952 177.584 0.178 0.000 1.067 493 A CA 0.415 52.560 52.037 0.181 0.000 0.763 493 A CB -0.970 18.092 19.000 0.104 0.000 1.007 493 A HN 2.310 nan 8.150 nan 0.000 0.506 494 G N -0.274 108.633 108.800 0.178 0.000 2.255 494 G HA2 0.258 4.217 3.960 -0.002 0.000 0.216 494 G HA3 0.258 4.217 3.960 -0.002 0.000 0.216 494 G C -0.343 174.637 174.900 0.134 0.000 1.307 494 G CA -0.135 45.028 45.100 0.104 0.000 1.162 494 G HN 1.245 nan 8.290 nan 0.000 0.494 495 T N 1.277 115.834 114.554 0.005 0.000 2.743 495 T HA 0.558 4.907 4.350 -0.002 0.000 0.292 495 T C -0.806 173.792 174.700 -0.169 0.000 0.972 495 T CA 0.167 62.241 62.100 -0.044 0.000 0.967 495 T CB 0.525 69.358 68.868 -0.059 0.000 0.926 495 T HN 0.436 nan 8.240 nan 0.000 0.459 496 W N 1.992 122.950 121.300 -0.570 0.000 2.497 496 W HA 0.573 5.232 4.660 -0.002 0.000 0.359 496 W C 0.242 176.463 176.519 -0.497 0.000 1.131 496 W CA -0.611 56.346 57.345 -0.647 0.000 1.280 496 W CB 1.018 29.846 29.460 -1.053 0.000 1.319 496 W HN 0.383 nan 8.180 nan 0.000 0.626 497 T N 2.561 117.138 114.554 0.039 0.000 2.861 497 T HA 0.640 4.989 4.350 -0.002 0.000 0.287 497 T C -0.625 174.301 174.700 0.377 0.000 1.003 497 T CA -0.703 61.489 62.100 0.155 0.000 0.977 497 T CB 0.984 69.896 68.868 0.074 0.000 0.996 497 T HN 0.314 nan 8.240 nan 0.000 0.448 498 I N -0.489 120.293 120.570 0.353 0.000 2.493 498 I HA 0.719 4.888 4.170 -0.002 0.000 0.298 498 I C -0.431 175.851 176.117 0.276 0.000 0.998 498 I CA -0.920 60.587 61.300 0.345 0.000 1.137 498 I CB 1.715 39.904 38.000 0.316 0.000 1.310 498 I HN 0.382 nan 8.210 nan 0.000 0.445 499 K N 5.476 126.070 120.400 0.323 0.000 2.450 499 K HA 0.506 4.825 4.320 -0.002 0.000 0.257 499 K C -1.401 175.303 176.600 0.173 0.000 0.953 499 K CA -0.674 55.753 56.287 0.233 0.000 0.844 499 K CB 1.954 34.632 32.500 0.297 0.000 1.103 499 K HN 0.676 nan 8.250 nan 0.000 0.429 500 V N 5.026 124.936 119.914 -0.006 0.000 2.405 500 V HA 0.130 4.249 4.120 -0.002 0.000 0.264 500 V C -0.121 175.894 176.094 -0.132 0.000 1.048 500 V CA -0.558 61.634 62.300 -0.180 0.000 0.966 500 V CB 0.891 32.330 31.823 -0.640 0.000 1.015 500 V HN 0.425 nan 8.190 nan 0.000 0.477 501 V N 4.311 124.213 119.914 -0.021 0.000 2.417 501 V HA 0.308 4.427 4.120 -0.002 0.000 0.291 501 V C 0.519 176.582 176.094 -0.051 0.000 1.024 501 V CA -0.347 61.961 62.300 0.012 0.000 0.861 501 V CB 1.919 33.849 31.823 0.178 0.000 0.985 501 V HN 0.848 nan 8.190 nan 0.000 0.436 502 S N 3.552 119.196 115.700 -0.094 0.000 2.466 502 S HA 0.105 4.574 4.470 -0.002 0.000 0.286 502 S C 0.572 175.174 174.600 0.003 0.000 1.221 502 S CA -0.090 58.052 58.200 -0.097 0.000 1.091 502 S CB -0.063 63.062 63.200 -0.124 0.000 0.956 502 S HN 0.695 nan 8.310 nan 0.000 0.501 503 Y N 4.907 125.163 120.300 -0.072 0.000 2.365 503 Y HA 0.187 4.736 4.550 -0.002 0.000 0.293 503 Y C 0.773 176.653 175.900 -0.033 0.000 1.119 503 Y CA 1.074 59.160 58.100 -0.025 0.000 1.203 503 Y CB 0.194 38.651 38.460 -0.005 0.000 1.026 503 Y HN 0.754 nan 8.280 nan 0.000 0.549 504 S N -0.627 115.085 115.700 0.020 0.000 2.570 504 S HA 0.599 5.068 4.470 -0.002 0.000 0.286 504 S C -0.439 174.156 174.600 -0.009 0.000 1.143 504 S CA -0.426 57.748 58.200 -0.044 0.000 0.921 504 S CB 1.042 64.228 63.200 -0.024 0.000 1.108 504 S HN 1.100 nan 8.310 nan 0.000 0.456 505 G N 1.352 110.136 108.800 -0.026 0.000 2.699 505 G HA2 0.347 4.306 3.960 -0.002 0.000 0.686 505 G HA3 0.347 4.306 3.960 -0.002 0.000 0.686 505 G C -0.333 174.543 174.900 -0.039 0.000 1.301 505 G CA -0.236 44.862 45.100 -0.003 0.000 0.816 505 G HN 2.235 nan 8.290 nan 0.000 0.595 506 S N -0.159 115.537 115.700 -0.007 0.000 2.638 506 S HA 1.075 5.544 4.470 -0.002 0.000 0.298 506 S C 0.144 174.740 174.600 -0.007 0.000 1.111 506 S CA 0.689 58.842 58.200 -0.078 0.000 1.027 506 S CB 2.178 65.402 63.200 0.040 0.000 1.064 506 S HN 2.671 nan 8.310 nan 0.000 0.525 507 A N 1.866 124.618 122.820 -0.114 0.000 2.594 507 A HA 0.561 4.880 4.320 -0.002 0.000 0.296 507 A C -1.271 176.443 177.584 0.216 0.000 1.056 507 A CA -1.014 51.115 52.037 0.154 0.000 0.693 507 A CB 0.806 19.948 19.000 0.237 0.000 1.278 507 A HN 0.801 nan 8.150 nan 0.000 0.408 508 N N 1.468 120.400 118.700 0.386 0.000 2.470 508 N HA 0.460 5.199 4.740 -0.002 0.000 0.268 508 N C -0.751 174.966 175.510 0.345 0.000 1.136 508 N CA 0.655 53.891 53.050 0.311 0.000 0.961 508 N CB 0.564 39.199 38.487 0.247 0.000 1.067 508 N HN 0.686 nan 8.380 nan 0.000 0.468 509 Y N -0.499 119.975 120.300 0.289 0.000 2.662 509 Y HA 0.616 5.165 4.550 -0.002 0.000 0.335 509 Y C -0.567 175.509 175.900 0.293 0.000 1.066 509 Y CA -1.165 57.141 58.100 0.342 0.000 1.116 509 Y CB 1.503 40.126 38.460 0.271 0.000 1.308 509 Y HN 0.380 nan 8.280 nan 0.000 0.502 510 Q N 1.350 121.501 119.800 0.586 0.000 2.327 510 Q HA 0.594 4.933 4.340 -0.002 0.000 0.265 510 Q C -2.543 173.747 176.000 0.484 0.000 0.993 510 Q CA -0.754 55.300 55.803 0.417 0.000 0.885 510 Q CB 2.813 31.733 28.738 0.303 0.000 1.379 510 Q HN 0.801 nan 8.270 nan 0.000 0.408 511 V N 3.627 123.768 119.914 0.380 0.000 2.376 511 V HA 0.297 4.416 4.120 -0.002 0.000 0.287 511 V C -1.048 175.162 176.094 0.194 0.000 1.015 511 V CA -0.753 61.724 62.300 0.295 0.000 0.834 511 V CB 1.646 33.664 31.823 0.326 0.000 1.001 511 V HN 0.724 nan 8.190 nan 0.000 0.428 512 D N 3.864 124.371 120.400 0.178 0.000 2.316 512 D HA 0.360 4.999 4.640 -0.002 0.000 0.245 512 D C -0.186 176.122 176.300 0.013 0.000 1.171 512 D CA 0.115 54.173 54.000 0.096 0.000 0.856 512 D CB 1.902 42.819 40.800 0.195 0.000 1.090 512 D HN 0.258 nan 8.370 nan 0.000 0.476 513 V N 3.194 123.050 119.914 -0.097 0.000 2.370 513 V HA 0.389 4.508 4.120 -0.002 0.000 0.279 513 V C 0.286 176.252 176.094 -0.213 0.000 1.029 513 V CA -0.690 61.487 62.300 -0.203 0.000 0.870 513 V CB 1.701 33.293 31.823 -0.385 0.000 0.984 513 V HN 0.223 nan 8.190 nan 0.000 0.451 514 V N 3.619 123.434 119.914 -0.166 0.000 2.680 514 V HA 0.808 4.927 4.120 -0.002 0.000 0.309 514 V C -0.174 175.720 176.094 -0.334 0.000 1.052 514 V CA -0.283 61.934 62.300 -0.138 0.000 0.908 514 V CB 2.087 33.969 31.823 0.098 0.000 1.001 514 V HN 0.881 nan 8.190 nan 0.000 0.431 515 S N 0.878 116.252 115.700 -0.544 0.000 2.537 515 S HA 0.375 4.844 4.470 -0.002 0.000 0.271 515 S C -0.127 173.870 174.600 -1.006 0.000 1.148 515 S CA -0.334 57.259 58.200 -1.012 0.000 0.868 515 S CB 1.867 64.681 63.200 -0.644 0.000 1.115 515 S HN 0.963 nan 8.310 nan 0.000 0.461 516 D N 1.810 121.438 120.400 -1.287 0.000 2.355 516 D HA 0.186 4.825 4.640 -0.002 0.000 0.218 516 D C 1.010 177.136 176.300 -0.291 0.000 1.004 516 D CA 0.256 53.866 54.000 -0.650 0.000 0.880 516 D CB -0.462 40.129 40.800 -0.349 0.000 0.911 516 D HN 0.501 nan 8.370 nan 0.000 0.528 517 G N 0.162 108.760 108.800 -0.337 0.000 2.543 517 G HA2 0.416 4.375 3.960 -0.002 0.000 0.290 517 G HA3 0.416 4.375 3.960 -0.002 0.000 0.290 517 G C -0.140 174.681 174.900 -0.131 0.000 1.310 517 G CA -0.309 44.685 45.100 -0.177 0.000 1.025 517 G HN 0.226 nan 8.290 nan 0.000 0.502 518 S N -1.034 114.626 115.700 -0.066 0.000 2.565 518 S HA 0.546 5.015 4.470 -0.002 0.000 0.276 518 S C -0.578 174.008 174.600 -0.024 0.000 1.326 518 S CA -0.478 57.700 58.200 -0.036 0.000 1.045 518 S CB 1.347 64.544 63.200 -0.004 0.000 0.918 518 S HN 0.327 nan 8.310 nan 0.000 0.505 519 L N 1.755 122.967 121.223 -0.017 0.000 2.381 519 L HA 0.874 5.213 4.340 -0.002 0.000 0.268 519 L C 0.372 177.278 176.870 0.059 0.000 0.997 519 L CA -0.064 54.794 54.840 0.030 0.000 0.818 519 L CB 1.738 43.763 42.059 -0.057 0.000 1.310 519 L HN 1.091 nan 8.230 nan 0.000 0.416 520 G N 1.342 110.221 108.800 0.131 0.000 2.619 520 G HA2 0.593 4.552 3.960 -0.002 0.000 0.296 520 G HA3 0.593 4.552 3.960 -0.002 0.000 0.296 520 G C -1.676 173.345 174.900 0.202 0.000 1.334 520 G CA -0.477 44.697 45.100 0.122 0.000 0.934 520 G HN 0.573 nan 8.290 nan 0.000 0.476 521 Q N 1.371 121.277 119.800 0.177 0.000 2.394 521 Q HA 0.542 4.881 4.340 -0.002 0.000 0.259 521 Q C -2.163 173.958 176.000 0.202 0.000 1.021 521 Q CA -1.288 54.675 55.803 0.267 0.000 0.805 521 Q CB 1.280 30.208 28.738 0.316 0.000 1.226 521 Q HN 0.289 nan 8.270 nan 0.000 0.476 522 P HA 0.000 nan 4.420 nan 0.000 0.216 522 P CA 0.000 63.176 63.100 0.128 0.000 0.800 522 P CB 0.000 31.761 31.700 0.101 0.000 0.726