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 1rzi_1_E DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPXSL SASVGDRVTI TcRASQSISS YLNWYQQKPG KVPKLLIYAA DATA SEQUENCE SSLQSGVPSR FSGSGSGTDF TLTISSLQPE DFATYYcQQS YSTSHTFGQG DATA SEQUENCE TKLEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.006 0.000 1.063 2 I CA 0.000 61.303 61.300 0.004 0.000 1.566 2 I CB 0.000 38.007 38.000 0.012 0.000 1.214 3 Q N 2.375 122.174 119.800 -0.001 0.000 4.082 3 Q HA 0.431 4.770 4.340 -0.000 0.000 0.180 3 Q C -1.270 174.734 176.000 0.006 0.000 0.863 3 Q CA -0.041 55.768 55.803 0.009 0.000 0.772 3 Q CB 0.745 29.492 28.738 0.015 0.000 1.527 3 Q HN 0.308 nan 8.270 nan 0.000 0.441 4 M N 1.177 120.776 119.600 -0.001 0.000 2.143 4 M HA 0.362 4.841 4.480 -0.000 0.000 0.348 4 M C 0.028 176.345 176.300 0.028 0.000 1.375 4 M CA 0.217 55.510 55.300 -0.011 0.000 1.124 4 M CB 0.407 32.983 32.600 -0.041 0.000 1.669 4 M HN 0.200 nan 8.290 nan 0.000 0.469 5 T N 4.161 118.738 114.554 0.037 0.000 2.929 5 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 5 T C -0.228 174.519 174.700 0.080 0.000 1.014 5 T CA -0.576 61.559 62.100 0.059 0.000 1.051 5 T CB 1.634 70.537 68.868 0.058 0.000 1.028 5 T HN 0.572 nan 8.240 nan 0.000 0.485 6 Q N 0.836 120.693 119.800 0.094 0.000 2.518 6 Q HA 0.325 4.665 4.340 -0.000 0.000 0.254 6 Q C -1.291 174.775 176.000 0.111 0.000 0.962 6 Q CA -0.594 55.286 55.803 0.127 0.000 0.982 6 Q CB 1.732 30.559 28.738 0.148 0.000 1.516 6 Q HN 0.724 nan 8.270 nan 0.000 0.426 7 S N 1.037 116.801 115.700 0.108 0.000 2.217 7 S HA 0.810 5.280 4.470 -0.000 0.000 0.168 7 S C -2.790 171.853 174.600 0.072 0.000 1.526 7 S CA -1.022 57.227 58.200 0.083 0.000 1.150 7 S CB 0.443 63.685 63.200 0.071 0.000 1.158 7 S HN 0.360 nan 8.310 nan 0.000 0.473 11 L N 3.796 125.075 121.223 0.094 0.000 2.949 11 L HA 0.444 4.783 4.340 -0.000 0.000 0.258 11 L C -1.025 175.921 176.870 0.128 0.000 0.941 11 L CA -0.052 54.844 54.840 0.093 0.000 1.053 11 L CB 1.331 43.435 42.059 0.076 0.000 1.550 11 L HN 0.743 nan 8.230 nan 0.000 0.493 12 S N 2.832 118.617 115.700 0.141 0.000 2.610 12 S HA 0.970 5.440 4.470 -0.000 0.000 0.273 12 S C 0.143 174.849 174.600 0.177 0.000 1.274 12 S CA 0.077 58.395 58.200 0.198 0.000 1.023 12 S CB 1.842 65.170 63.200 0.214 0.000 0.962 12 S HN 0.923 nan 8.310 nan 0.000 0.523 13 A N 1.549 124.515 122.820 0.243 0.000 2.581 13 A HA 0.797 5.117 4.320 -0.000 0.000 0.290 13 A C -0.846 176.900 177.584 0.270 0.000 1.119 13 A CA -0.790 51.367 52.037 0.201 0.000 0.670 13 A CB 0.965 20.034 19.000 0.115 0.000 1.280 13 A HN 0.629 nan 8.150 nan 0.000 0.425 14 S N -0.606 115.209 115.700 0.191 0.000 2.621 14 S HA 0.639 5.108 4.470 -0.000 0.000 0.302 14 S C -0.015 174.727 174.600 0.236 0.000 1.093 14 S CA -0.611 57.686 58.200 0.162 0.000 1.017 14 S CB 1.558 64.798 63.200 0.066 0.000 1.077 14 S HN 0.896 nan 8.310 nan 0.000 0.517 15 V N 1.514 121.548 119.914 0.199 0.000 2.843 15 V HA 0.478 4.598 4.120 -0.000 0.000 0.305 15 V C 1.604 177.755 176.094 0.095 0.000 1.065 15 V CA 0.786 63.214 62.300 0.213 0.000 1.116 15 V CB -0.080 31.820 31.823 0.129 0.000 0.968 15 V HN 1.301 nan 8.190 nan 0.000 0.487 16 G N 2.609 111.446 108.800 0.063 0.000 2.320 16 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.242 16 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.242 16 G C -0.027 174.864 174.900 -0.014 0.000 1.033 16 G CA 0.251 45.358 45.100 0.012 0.000 0.620 16 G HN 0.762 nan 8.290 nan 0.000 0.517 17 D N 0.086 120.485 120.400 -0.001 0.000 2.390 17 D HA 0.410 5.050 4.640 -0.000 0.000 0.236 17 D C 0.906 177.160 176.300 -0.076 0.000 1.189 17 D CA 0.252 54.237 54.000 -0.025 0.000 0.887 17 D CB 0.344 41.145 40.800 0.002 0.000 1.198 17 D HN 0.430 nan 8.370 nan 0.000 0.444 18 R N 1.350 121.804 120.500 -0.077 0.000 2.278 18 R HA 0.381 4.721 4.340 -0.000 0.000 0.322 18 R C -1.329 174.902 176.300 -0.116 0.000 1.058 18 R CA -0.526 55.508 56.100 -0.110 0.000 0.991 18 R CB 0.190 30.435 30.300 -0.091 0.000 1.140 18 R HN 0.169 nan 8.270 nan 0.000 0.518 19 V N 2.638 122.456 119.914 -0.160 0.000 2.863 19 V HA 0.467 4.587 4.120 -0.000 0.000 0.307 19 V C 0.054 176.039 176.094 -0.182 0.000 1.061 19 V CA -0.399 61.809 62.300 -0.153 0.000 1.024 19 V CB 2.057 33.774 31.823 -0.177 0.000 1.049 19 V HN 0.729 nan 8.190 nan 0.000 0.471 20 T N 4.053 118.521 114.554 -0.142 0.000 3.186 20 T HA 0.500 4.850 4.350 -0.000 0.000 0.320 20 T C -0.572 174.068 174.700 -0.100 0.000 0.955 20 T CA -0.157 61.855 62.100 -0.146 0.000 1.030 20 T CB 0.444 69.254 68.868 -0.095 0.000 1.013 20 T HN 0.393 nan 8.240 nan 0.000 0.454 21 I N 2.942 123.417 120.570 -0.160 0.000 2.325 21 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 21 I C 0.824 177.045 176.117 0.172 0.000 1.019 21 I CA -0.617 60.672 61.300 -0.020 0.000 1.302 21 I CB 1.172 39.141 38.000 -0.051 0.000 1.401 21 I HN 0.480 nan 8.210 nan 0.000 0.485 22 T N 5.502 120.213 114.554 0.262 0.000 2.794 22 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 22 T C -0.671 174.250 174.700 0.367 0.000 0.987 22 T CA -0.439 61.872 62.100 0.352 0.000 0.993 22 T CB 1.204 70.191 68.868 0.198 0.000 0.939 22 T HN 0.739 nan 8.240 nan 0.000 0.449 23 c N 4.848 123.678 118.600 0.383 0.000 2.454 23 c HA 0.858 5.428 4.570 -0.000 0.000 0.336 23 c C -0.363 173.833 174.090 0.176 0.000 1.189 23 c CA -0.660 55.756 56.329 0.144 0.000 1.877 23 c CB 0.585 42.963 42.510 -0.220 0.000 2.348 23 c HN 1.112 nan 8.230 nan 0.000 0.508 24 R N 2.477 123.040 120.500 0.105 0.000 2.538 24 R HA 0.645 4.985 4.340 -0.000 0.000 0.292 24 R C -0.944 175.391 176.300 0.058 0.000 1.008 24 R CA -0.125 56.050 56.100 0.125 0.000 0.896 24 R CB 1.806 32.168 30.300 0.103 0.000 1.187 24 R HN 0.903 nan 8.270 nan 0.000 0.440 25 A N 1.567 124.424 122.820 0.062 0.000 2.301 25 A HA 0.337 4.657 4.320 -0.000 0.000 0.312 25 A C 0.982 178.574 177.584 0.014 0.000 1.182 25 A CA -0.476 51.561 52.037 0.000 0.000 0.826 25 A CB 0.894 19.861 19.000 -0.054 0.000 1.134 25 A HN 0.921 nan 8.150 nan 0.000 0.501 26 S N 1.720 117.421 115.700 0.002 0.000 2.408 26 S HA -0.251 4.219 4.470 -0.000 0.000 0.241 26 S C 0.629 175.230 174.600 0.002 0.000 1.080 26 S CA 2.127 60.330 58.200 0.006 0.000 1.109 26 S CB -0.488 62.714 63.200 0.003 0.000 0.966 26 S HN 0.825 nan 8.310 nan 0.000 0.449 27 Q N -0.605 119.187 119.800 -0.012 0.000 2.565 27 Q HA 0.576 4.916 4.340 -0.000 0.000 0.294 27 Q C -0.737 175.224 176.000 -0.064 0.000 1.005 27 Q CA -0.400 55.387 55.803 -0.028 0.000 0.771 27 Q CB 1.508 30.228 28.738 -0.030 0.000 1.486 27 Q HN 0.133 nan 8.270 nan 0.000 0.422 28 S N 0.948 116.596 115.700 -0.086 0.000 3.106 28 S HA -0.012 4.457 4.470 -0.000 0.000 0.363 28 S C 0.653 175.047 174.600 -0.344 0.000 1.191 28 S CA 0.255 58.372 58.200 -0.139 0.000 1.191 28 S CB -0.520 62.597 63.200 -0.138 0.000 0.884 28 S HN 0.555 nan 8.310 nan 0.000 0.526 29 I N 3.001 123.415 120.570 -0.260 0.000 4.018 29 I HA 0.224 4.393 4.170 -0.000 0.000 0.337 29 I C 0.926 176.892 176.117 -0.252 0.000 1.327 29 I CA 0.054 61.094 61.300 -0.433 0.000 1.100 29 I CB -0.688 37.233 38.000 -0.132 0.000 1.025 29 I HN 0.828 nan 8.210 nan 0.000 0.396 30 S N 1.780 117.414 115.700 -0.109 0.000 4.064 30 S HA -0.305 4.165 4.470 -0.000 0.000 0.625 30 S C 0.588 175.280 174.600 0.153 0.000 2.010 30 S CA 0.928 59.117 58.200 -0.017 0.000 4.186 30 S CB -2.049 61.083 63.200 -0.115 0.000 0.211 30 S HN 0.486 nan 8.310 nan 0.000 0.605 31 S N 0.983 116.672 115.700 -0.019 0.000 2.694 31 S HA 0.523 4.993 4.470 -0.000 0.000 0.211 31 S C -0.608 173.990 174.600 -0.003 0.000 1.328 31 S CA -0.317 57.906 58.200 0.040 0.000 1.236 31 S CB -0.495 62.674 63.200 -0.051 0.000 1.121 31 S HN 0.500 nan 8.310 nan 0.000 0.517 32 Y N 1.038 121.385 120.300 0.079 0.000 2.698 32 Y HA 0.334 4.884 4.550 -0.000 0.000 0.261 32 Y C 0.039 175.855 175.900 -0.140 0.000 1.104 32 Y CA -0.578 57.523 58.100 0.002 0.000 1.145 32 Y CB 0.624 39.148 38.460 0.107 0.000 1.191 32 Y HN 0.323 nan 8.280 nan 0.000 0.564 33 L N 1.626 122.815 121.223 -0.057 0.000 2.352 33 L HA 0.566 4.906 4.340 -0.000 0.000 0.269 33 L C -1.047 175.744 176.870 -0.131 0.000 1.034 33 L CA -0.039 54.605 54.840 -0.326 0.000 0.806 33 L CB 1.712 43.257 42.059 -0.855 0.000 1.244 33 L HN 0.284 nan 8.230 nan 0.000 0.447 34 N N 2.733 121.302 118.700 -0.219 0.000 2.264 34 N HA 0.348 5.088 4.740 -0.000 0.000 0.288 34 N C -2.055 173.344 175.510 -0.184 0.000 1.094 34 N CA -0.268 52.713 53.050 -0.116 0.000 0.817 34 N CB 1.929 40.351 38.487 -0.108 0.000 1.604 34 N HN 0.520 nan 8.380 nan 0.000 0.473 35 W N 1.670 122.892 121.300 -0.129 0.000 2.600 35 W HA 0.473 5.133 4.660 -0.000 0.000 0.325 35 W C -0.702 175.756 176.519 -0.101 0.000 1.034 35 W CA -0.476 56.879 57.345 0.016 0.000 1.226 35 W CB 0.915 30.424 29.460 0.081 0.000 1.379 35 W HN 0.381 nan 8.180 nan 0.000 0.466 36 Y N 1.344 121.947 120.300 0.505 0.000 2.509 36 Y HA 0.450 5.000 4.550 -0.000 0.000 0.341 36 Y C 0.256 176.410 175.900 0.423 0.000 1.038 36 Y CA -1.258 57.075 58.100 0.388 0.000 1.089 36 Y CB 1.892 40.556 38.460 0.340 0.000 1.241 36 Y HN 0.348 nan 8.280 nan 0.000 0.468 37 Q N 1.896 121.943 119.800 0.411 0.000 2.359 37 Q HA 0.572 4.912 4.340 -0.000 0.000 0.275 37 Q C -1.631 174.426 176.000 0.096 0.000 1.082 37 Q CA -0.872 55.023 55.803 0.154 0.000 0.849 37 Q CB 2.447 31.246 28.738 0.101 0.000 1.377 37 Q HN 0.788 nan 8.270 nan 0.000 0.452 38 Q N 1.926 121.685 119.800 -0.068 0.000 2.443 38 Q HA 0.319 4.659 4.340 -0.000 0.000 0.258 38 Q C -1.890 174.075 176.000 -0.059 0.000 0.967 38 Q CA -0.477 55.331 55.803 0.008 0.000 0.951 38 Q CB 1.824 30.653 28.738 0.153 0.000 1.459 38 Q HN 0.666 nan 8.270 nan 0.000 0.415 39 K N 2.596 122.984 120.400 -0.020 0.000 2.258 39 K HA 0.556 4.876 4.320 -0.000 0.000 0.236 39 K C -2.563 174.042 176.600 0.008 0.000 1.008 39 K CA -2.149 54.131 56.287 -0.011 0.000 0.869 39 K CB 1.326 33.830 32.500 0.006 0.000 1.171 39 K HN 0.390 nan 8.250 nan 0.000 0.447 40 P HA -0.105 nan 4.420 nan 0.000 0.247 40 P C -0.140 177.168 177.300 0.014 0.000 1.141 40 P CA 1.229 64.340 63.100 0.018 0.000 0.858 40 P CB -0.290 31.424 31.700 0.023 0.000 0.804 41 G N 2.477 111.284 108.800 0.011 0.000 2.351 41 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.297 41 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.297 41 G C -0.351 174.551 174.900 0.004 0.000 1.054 41 G CA -0.346 44.757 45.100 0.005 0.000 1.123 41 G HN 0.453 nan 8.290 nan 0.000 0.512 42 K N 0.220 120.624 120.400 0.006 0.000 2.565 42 K HA 0.437 4.756 4.320 -0.000 0.000 0.249 42 K C 0.383 176.987 176.600 0.005 0.000 0.958 42 K CA -0.943 55.348 56.287 0.007 0.000 0.806 42 K CB 2.398 34.906 32.500 0.013 0.000 1.194 42 K HN 0.251 nan 8.250 nan 0.000 0.434 43 V N 3.620 123.534 119.914 -0.000 0.000 2.678 43 V HA -0.086 4.034 4.120 -0.000 0.000 0.304 43 V C -1.921 174.182 176.094 0.015 0.000 1.086 43 V CA -0.481 61.816 62.300 -0.005 0.000 1.246 43 V CB -0.836 30.987 31.823 0.000 0.000 0.861 43 V HN 0.559 nan 8.190 nan 0.000 0.491 44 P HA 0.197 nan 4.420 nan 0.000 0.268 44 P C -0.463 176.913 177.300 0.126 0.000 1.205 44 P CA -0.180 62.961 63.100 0.069 0.000 0.771 44 P CB 0.482 32.188 31.700 0.010 0.000 0.858 45 K N 2.759 123.256 120.400 0.161 0.000 2.185 45 K HA 0.342 4.662 4.320 -0.000 0.000 0.269 45 K C -0.765 175.970 176.600 0.225 0.000 0.987 45 K CA -0.934 55.439 56.287 0.144 0.000 0.865 45 K CB 0.548 33.086 32.500 0.063 0.000 1.090 45 K HN 0.256 nan 8.250 nan 0.000 0.450 46 L N 6.799 128.132 121.223 0.183 0.000 2.433 46 L HA 0.055 4.395 4.340 -0.000 0.000 0.284 46 L C 0.409 177.236 176.870 -0.071 0.000 1.120 46 L CA 0.307 55.165 54.840 0.029 0.000 0.879 46 L CB 0.190 42.228 42.059 -0.035 0.000 1.232 46 L HN 0.840 nan 8.230 nan 0.000 0.454 47 L N 5.258 126.454 121.223 -0.045 0.000 2.162 47 L HA 0.221 4.561 4.340 -0.000 0.000 0.205 47 L C 0.474 177.322 176.870 -0.036 0.000 1.086 47 L CA 0.925 55.725 54.840 -0.065 0.000 0.778 47 L CB 0.083 42.130 42.059 -0.020 0.000 0.928 47 L HN 0.549 nan 8.230 nan 0.000 0.446 48 I N -1.108 119.486 120.570 0.040 0.000 2.667 48 I HA 0.133 4.303 4.170 -0.000 0.000 0.288 48 I C -0.887 175.392 176.117 0.270 0.000 1.267 48 I CA -0.664 60.742 61.300 0.176 0.000 1.055 48 I CB 2.167 40.299 38.000 0.220 0.000 1.294 48 I HN -0.015 nan 8.210 nan 0.000 0.429 49 Y N 3.891 124.216 120.300 0.042 0.000 2.631 49 Y HA 0.762 5.312 4.550 -0.000 0.000 0.328 49 Y C 1.002 176.961 175.900 0.099 0.000 1.118 49 Y CA -1.096 57.026 58.100 0.036 0.000 1.206 49 Y CB 1.312 39.776 38.460 0.007 0.000 1.337 49 Y HN 0.670 nan 8.280 nan 0.000 0.515 50 A N 0.481 123.306 122.820 0.010 0.000 2.596 50 A HA -0.098 4.222 4.320 -0.000 0.000 0.300 50 A C 1.386 179.008 177.584 0.064 0.000 1.495 50 A CA 1.775 53.776 52.037 -0.059 0.000 0.769 50 A CB -2.208 16.596 19.000 -0.327 0.000 1.047 50 A HN 2.604 nan 8.150 nan 0.000 0.436 51 A N -2.224 120.721 122.820 0.209 0.000 1.315 51 A HA -0.323 3.997 4.320 -0.000 0.000 0.333 51 A C 2.645 180.393 177.584 0.272 0.000 1.730 51 A CA 3.097 55.339 52.037 0.343 0.000 1.091 51 A CB -2.256 16.943 19.000 0.332 0.000 1.471 51 A HN 2.400 nan 8.150 nan 0.000 0.722 52 S N 0.397 116.186 115.700 0.147 0.000 2.470 52 S HA 0.336 4.806 4.470 -0.000 0.000 0.222 52 S C 0.985 175.646 174.600 0.102 0.000 1.024 52 S CA 1.129 59.390 58.200 0.103 0.000 0.931 52 S CB -0.670 62.561 63.200 0.051 0.000 0.791 52 S HN 2.272 nan 8.310 nan 0.000 0.513 53 S N 2.793 118.550 115.700 0.094 0.000 2.525 53 S HA 0.387 4.857 4.470 -0.000 0.000 0.285 53 S C -0.413 174.352 174.600 0.274 0.000 1.283 53 S CA -0.761 57.531 58.200 0.153 0.000 1.072 53 S CB 0.335 63.568 63.200 0.054 0.000 0.867 53 S HN 0.389 nan 8.310 nan 0.000 0.492 54 L N 3.439 124.780 121.223 0.197 0.000 2.283 54 L HA 0.352 4.691 4.340 -0.000 0.000 0.287 54 L C 0.295 177.236 176.870 0.120 0.000 1.073 54 L CA -0.165 54.761 54.840 0.143 0.000 0.822 54 L CB 0.595 42.712 42.059 0.097 0.000 1.186 54 L HN 0.888 nan 8.230 nan 0.000 0.436 55 Q N 3.314 123.135 119.800 0.036 0.000 2.354 55 Q HA -0.013 4.327 4.340 -0.000 0.000 0.310 55 Q C 0.157 176.101 176.000 -0.094 0.000 1.104 55 Q CA 0.879 56.587 55.803 -0.159 0.000 0.968 55 Q CB 0.507 29.093 28.738 -0.252 0.000 1.251 55 Q HN 0.764 nan 8.270 nan 0.000 0.411 56 S N 2.963 118.594 115.700 -0.115 0.000 2.563 56 S HA 0.325 4.795 4.470 -0.000 0.000 0.294 56 S C 0.598 175.166 174.600 -0.054 0.000 1.279 56 S CA 0.971 59.136 58.200 -0.057 0.000 1.069 56 S CB -0.715 62.451 63.200 -0.056 0.000 0.828 56 S HN 1.515 nan 8.310 nan 0.000 0.497 57 G N 2.870 111.653 108.800 -0.028 0.000 2.212 57 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.255 57 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.255 57 G C -0.257 174.620 174.900 -0.038 0.000 1.062 57 G CA 0.004 45.089 45.100 -0.026 0.000 0.815 57 G HN 1.094 nan 8.290 nan 0.000 0.497 58 V N -0.044 119.849 119.914 -0.034 0.000 2.656 58 V HA 0.567 4.687 4.120 -0.000 0.000 0.307 58 V C -1.428 174.671 176.094 0.010 0.000 1.051 58 V CA -1.717 60.547 62.300 -0.060 0.000 0.893 58 V CB 2.023 33.784 31.823 -0.103 0.000 0.999 58 V HN 0.173 nan 8.190 nan 0.000 0.426 59 P HA 0.015 nan 4.420 nan 0.000 0.270 59 P C 0.796 178.217 177.300 0.203 0.000 1.216 59 P CA 0.187 63.386 63.100 0.165 0.000 0.788 59 P CB 0.433 32.318 31.700 0.308 0.000 0.883 60 S N 0.545 116.330 115.700 0.142 0.000 2.558 60 S HA -0.041 4.429 4.470 -0.000 0.000 0.217 60 S C 1.074 175.714 174.600 0.067 0.000 0.975 60 S CA -0.141 58.116 58.200 0.095 0.000 0.912 60 S CB -0.472 62.756 63.200 0.048 0.000 0.776 60 S HN 0.509 nan 8.310 nan 0.000 0.526 61 R N 0.068 120.608 120.500 0.068 0.000 2.423 61 R HA 0.339 4.679 4.340 -0.000 0.000 0.248 61 R C -1.061 174.976 176.300 -0.438 0.000 1.019 61 R CA -0.189 55.809 56.100 -0.169 0.000 1.119 61 R CB -0.707 29.444 30.300 -0.249 0.000 1.176 61 R HN 0.365 nan 8.270 nan 0.000 0.526 62 F N 0.942 120.839 119.950 -0.088 0.000 2.532 62 F HA 0.351 4.878 4.527 -0.000 0.000 0.365 62 F C -0.270 175.458 175.800 -0.121 0.000 1.112 62 F CA -0.822 57.097 58.000 -0.136 0.000 1.082 62 F CB 1.664 40.591 39.000 -0.122 0.000 1.319 62 F HN -0.055 nan 8.300 nan 0.000 0.457 63 S N 1.092 116.766 115.700 -0.042 0.000 2.610 63 S HA 0.823 5.293 4.470 -0.000 0.000 0.273 63 S C 0.275 174.835 174.600 -0.066 0.000 1.274 63 S CA -0.785 57.392 58.200 -0.039 0.000 1.023 63 S CB 1.673 64.832 63.200 -0.069 0.000 0.962 63 S HN 0.736 nan 8.310 nan 0.000 0.523 64 G N 0.508 109.301 108.800 -0.011 0.000 2.591 64 G HA2 0.664 4.624 3.960 -0.000 0.000 0.306 64 G HA3 0.664 4.624 3.960 -0.000 0.000 0.306 64 G C -0.838 174.102 174.900 0.067 0.000 1.334 64 G CA -0.662 44.452 45.100 0.024 0.000 0.981 64 G HN 0.915 nan 8.290 nan 0.000 0.491 65 S N -0.275 115.494 115.700 0.115 0.000 2.661 65 S HA 0.952 5.422 4.470 -0.000 0.000 0.268 65 S C 0.146 174.776 174.600 0.050 0.000 1.162 65 S CA 0.029 58.268 58.200 0.065 0.000 0.817 65 S CB 1.417 64.618 63.200 0.001 0.000 1.141 65 S HN 2.629 nan 8.310 nan 0.000 0.477 66 G N -0.055 108.673 108.800 -0.119 0.000 2.526 66 G HA2 0.450 4.410 3.960 -0.000 0.000 0.250 66 G HA3 0.450 4.410 3.960 -0.000 0.000 0.250 66 G C -0.441 174.101 174.900 -0.597 0.000 1.289 66 G CA 0.150 44.994 45.100 -0.426 0.000 0.947 66 G HN 2.745 nan 8.290 nan 0.000 0.517 67 S N -2.287 112.713 115.700 -1.166 0.000 2.858 67 S HA 0.633 5.103 4.470 -0.000 0.000 0.286 67 S C 1.089 175.436 174.600 -0.422 0.000 0.807 67 S CA 0.604 58.435 58.200 -0.615 0.000 0.800 67 S CB 0.818 63.886 63.200 -0.220 0.000 1.005 67 S HN 3.394 nan 8.310 nan 0.000 0.520 68 G N 2.499 111.306 108.800 0.012 0.000 4.933 68 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.285 68 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.285 68 G C 0.944 175.976 174.900 0.221 0.000 1.596 68 G CA 1.522 46.642 45.100 0.033 0.000 1.081 68 G HN 2.357 nan 8.290 nan 0.000 0.710 69 T N -2.880 111.748 114.554 0.124 0.000 3.057 69 T HA 0.354 4.704 4.350 -0.000 0.000 0.254 69 T C 0.116 174.971 174.700 0.258 0.000 0.965 69 T CA 1.100 63.343 62.100 0.238 0.000 0.978 69 T CB 0.620 69.541 68.868 0.087 0.000 1.169 69 T HN 0.347 nan 8.240 nan 0.000 0.489 70 D N 1.888 122.257 120.400 -0.051 0.000 2.380 70 D HA 0.550 5.190 4.640 -0.000 0.000 0.230 70 D C -1.207 174.920 176.300 -0.289 0.000 1.154 70 D CA -0.222 53.743 54.000 -0.058 0.000 0.859 70 D CB 0.240 40.992 40.800 -0.081 0.000 1.045 70 D HN 0.278 nan 8.370 nan 0.000 0.495 71 F N 0.294 120.312 119.950 0.113 0.000 2.538 71 F HA 0.561 5.088 4.527 -0.000 0.000 0.325 71 F C 0.841 176.833 175.800 0.319 0.000 1.066 71 F CA -0.910 57.217 58.000 0.212 0.000 0.946 71 F CB 2.279 41.406 39.000 0.211 0.000 1.199 71 F HN -0.063 nan 8.300 nan 0.000 0.473 72 T N 3.251 118.083 114.554 0.464 0.000 3.566 72 T HA 0.381 4.731 4.350 -0.000 0.000 0.330 72 T C -1.889 172.793 174.700 -0.031 0.000 0.877 72 T CA -0.526 61.717 62.100 0.239 0.000 1.030 72 T CB 0.145 69.062 68.868 0.083 0.000 1.033 72 T HN 0.552 nan 8.240 nan 0.000 0.463 73 L N 5.391 126.306 121.223 -0.513 0.000 2.315 73 L HA 0.711 5.050 4.340 -0.000 0.000 0.283 73 L C -0.109 176.420 176.870 -0.568 0.000 1.089 73 L CA 0.619 54.908 54.840 -0.918 0.000 0.833 73 L CB 0.788 41.522 42.059 -2.207 0.000 1.170 73 L HN 0.623 nan 8.230 nan 0.000 0.442 74 T N 6.348 120.682 114.554 -0.366 0.000 2.888 74 T HA 0.615 4.965 4.350 -0.000 0.000 0.284 74 T C -0.207 174.266 174.700 -0.378 0.000 1.017 74 T CA -0.192 61.719 62.100 -0.315 0.000 1.022 74 T CB 1.117 69.862 68.868 -0.206 0.000 1.013 74 T HN 0.488 nan 8.240 nan 0.000 0.465 75 I N 2.435 122.748 120.570 -0.428 0.000 2.382 75 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 75 I C 1.374 177.264 176.117 -0.378 0.000 1.007 75 I CA -0.448 60.504 61.300 -0.580 0.000 1.142 75 I CB 1.914 39.486 38.000 -0.713 0.000 1.289 75 I HN 0.732 nan 8.210 nan 0.000 0.453 76 S N 3.027 118.533 115.700 -0.325 0.000 2.353 76 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 76 S C 0.960 175.461 174.600 -0.165 0.000 1.035 76 S CA 0.689 58.766 58.200 -0.204 0.000 1.025 76 S CB -0.091 63.011 63.200 -0.163 0.000 0.902 76 S HN 0.582 nan 8.310 nan 0.000 0.440 77 S N 0.795 116.390 115.700 -0.175 0.000 2.746 77 S HA 0.490 4.960 4.470 -0.000 0.000 0.273 77 S C -0.751 173.777 174.600 -0.120 0.000 1.172 77 S CA -0.769 57.362 58.200 -0.114 0.000 1.116 77 S CB 0.226 63.383 63.200 -0.072 0.000 1.057 77 S HN 0.263 nan 8.310 nan 0.000 0.483 78 L N 4.617 125.772 121.223 -0.115 0.000 2.559 78 L HA 0.191 4.531 4.340 -0.000 0.000 0.282 78 L C 0.268 177.161 176.870 0.037 0.000 1.232 78 L CA 1.433 56.213 54.840 -0.100 0.000 0.885 78 L CB 0.338 42.335 42.059 -0.103 0.000 1.131 78 L HN 0.632 nan 8.230 nan 0.000 0.498 79 Q N 6.391 126.235 119.800 0.074 0.000 2.375 79 Q HA 0.342 4.682 4.340 -0.000 0.000 0.271 79 Q C -1.780 174.434 176.000 0.356 0.000 1.074 79 Q CA -1.790 54.117 55.803 0.174 0.000 0.808 79 Q CB 1.674 30.483 28.738 0.119 0.000 1.327 79 Q HN 0.386 nan 8.270 nan 0.000 0.441 80 P HA -0.238 nan 4.420 nan 0.000 0.220 80 P C 0.629 178.112 177.300 0.305 0.000 1.142 80 P CA 1.606 64.858 63.100 0.253 0.000 0.801 80 P CB 0.380 32.124 31.700 0.073 0.000 0.764 81 E N -1.380 118.981 120.200 0.268 0.000 2.481 81 E HA 0.011 4.360 4.350 -0.000 0.000 0.198 81 E C 0.620 177.373 176.600 0.255 0.000 1.027 81 E CA 0.153 56.685 56.400 0.219 0.000 0.900 81 E CB -0.467 29.323 29.700 0.149 0.000 0.993 81 E HN 0.149 nan 8.360 nan 0.000 0.482 82 D N 0.571 121.141 120.400 0.283 0.000 2.355 82 D HA 0.051 4.690 4.640 -0.000 0.000 0.218 82 D C -0.390 175.951 176.300 0.069 0.000 1.004 82 D CA 0.234 54.355 54.000 0.202 0.000 0.880 82 D CB -0.155 40.647 40.800 0.004 0.000 0.911 82 D HN 0.109 nan 8.370 nan 0.000 0.528 83 F N 0.802 120.832 119.950 0.133 0.000 2.413 83 F HA 0.499 5.026 4.527 -0.000 0.000 0.359 83 F C 0.909 176.729 175.800 0.033 0.000 1.122 83 F CA -0.371 57.688 58.000 0.098 0.000 1.160 83 F CB 0.814 39.855 39.000 0.069 0.000 1.146 83 F HN -0.144 nan 8.300 nan 0.000 0.514 84 A N 1.796 124.657 122.820 0.068 0.000 4.999 84 A HA 0.613 4.933 4.320 -0.000 0.000 0.234 84 A C -0.924 176.524 177.584 -0.227 0.000 0.948 84 A CA -0.621 51.368 52.037 -0.079 0.000 0.605 84 A CB 0.437 19.347 19.000 -0.151 0.000 1.908 84 A HN 0.350 nan 8.150 nan 0.000 0.935 85 T N -0.041 114.293 114.554 -0.366 0.000 2.895 85 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 85 T C -1.900 172.414 174.700 -0.643 0.000 1.014 85 T CA 0.089 61.942 62.100 -0.411 0.000 1.037 85 T CB 0.373 69.014 68.868 -0.378 0.000 1.006 85 T HN 0.367 nan 8.240 nan 0.000 0.468 86 Y N 2.850 123.063 120.300 -0.145 0.000 2.332 86 Y HA 0.458 5.008 4.550 -0.000 0.000 0.326 86 Y C -0.669 175.279 175.900 0.079 0.000 0.978 86 Y CA -0.967 57.166 58.100 0.055 0.000 1.205 86 Y CB 1.029 39.590 38.460 0.169 0.000 1.131 86 Y HN 0.612 nan 8.280 nan 0.000 0.462 87 Y N 1.788 122.365 120.300 0.462 0.000 2.488 87 Y HA 0.629 5.179 4.550 -0.000 0.000 0.325 87 Y C 0.287 176.430 175.900 0.406 0.000 1.204 87 Y CA -1.016 57.307 58.100 0.373 0.000 1.229 87 Y CB 1.410 40.038 38.460 0.281 0.000 1.274 87 Y HN 0.602 nan 8.280 nan 0.000 0.493 88 c N 0.668 119.465 118.600 0.329 0.000 2.609 88 c HA 0.657 5.227 4.570 -0.000 0.000 0.313 88 c C -1.054 173.027 174.090 -0.015 0.000 1.175 88 c CA -0.912 55.322 56.329 -0.158 0.000 1.434 88 c CB 1.113 43.058 42.510 -0.941 0.000 2.005 88 c HN 0.855 nan 8.230 nan 0.000 0.471 89 Q N 2.548 122.311 119.800 -0.062 0.000 2.337 89 Q HA 0.418 4.758 4.340 -0.000 0.000 0.270 89 Q C -1.063 174.792 176.000 -0.242 0.000 1.043 89 Q CA -0.065 55.652 55.803 -0.145 0.000 0.794 89 Q CB 2.109 30.820 28.738 -0.045 0.000 1.281 89 Q HN 0.935 nan 8.270 nan 0.000 0.446 90 Q N 2.066 121.706 119.800 -0.268 0.000 2.243 90 Q HA 0.320 4.660 4.340 -0.000 0.000 0.252 90 Q C -1.215 174.610 176.000 -0.291 0.000 0.909 90 Q CA -0.127 55.529 55.803 -0.246 0.000 0.922 90 Q CB 1.571 30.194 28.738 -0.191 0.000 1.215 90 Q HN 0.567 nan 8.270 nan 0.000 0.427 91 S N 3.795 119.321 115.700 -0.291 0.000 2.740 91 S HA 0.157 4.627 4.470 -0.000 0.000 0.244 91 S C -0.287 174.013 174.600 -0.499 0.000 1.101 91 S CA -0.391 57.449 58.200 -0.601 0.000 1.123 91 S CB -0.197 62.644 63.200 -0.598 0.000 1.012 91 S HN 0.649 nan 8.310 nan 0.000 0.491 92 Y N 2.337 122.468 120.300 -0.282 0.000 2.222 92 Y HA 0.257 4.806 4.550 -0.000 0.000 0.290 92 Y C 1.738 177.564 175.900 -0.123 0.000 1.123 92 Y CA 1.126 59.180 58.100 -0.077 0.000 1.120 92 Y CB -0.464 38.042 38.460 0.078 0.000 1.060 92 Y HN 0.413 nan 8.280 nan 0.000 0.508 93 S N -0.902 114.827 115.700 0.049 0.000 2.625 93 S HA -0.023 4.446 4.470 -0.000 0.000 0.258 93 S C 1.504 176.112 174.600 0.014 0.000 1.256 93 S CA 0.322 58.535 58.200 0.022 0.000 0.983 93 S CB 0.571 63.810 63.200 0.066 0.000 1.032 93 S HN 0.516 nan 8.310 nan 0.000 0.572 94 T N -1.016 113.572 114.554 0.055 0.000 3.100 94 T HA 0.129 4.479 4.350 -0.000 0.000 0.253 94 T C 0.768 175.544 174.700 0.126 0.000 1.118 94 T CA 0.524 62.676 62.100 0.088 0.000 1.058 94 T CB -0.690 68.189 68.868 0.019 0.000 0.953 94 T HN 0.667 nan 8.240 nan 0.000 0.515 95 S N 1.544 117.312 115.700 0.113 0.000 3.334 95 S HA 0.273 4.743 4.470 -0.000 0.000 0.188 95 S C -0.232 174.425 174.600 0.095 0.000 1.404 95 S CA -0.931 57.313 58.200 0.073 0.000 1.040 95 S CB -1.125 62.093 63.200 0.030 0.000 1.352 95 S HN 0.629 nan 8.310 nan 0.000 0.501 96 H N 2.667 121.654 119.070 -0.139 0.000 3.034 96 H HA 0.250 4.806 4.556 -0.000 0.000 0.324 96 H C 0.280 175.440 175.328 -0.280 0.000 1.015 96 H CA 0.387 56.303 56.048 -0.220 0.000 1.429 96 H CB 0.409 30.024 29.762 -0.246 0.000 1.429 96 H HN 0.684 nan 8.280 nan 0.000 0.585 97 T N 1.455 115.871 114.554 -0.230 0.000 3.483 97 T HA 0.278 4.628 4.350 -0.000 0.000 0.329 97 T C -0.336 174.231 174.700 -0.221 0.000 1.014 97 T CA -0.904 61.069 62.100 -0.212 0.000 1.056 97 T CB 0.236 69.074 68.868 -0.049 0.000 1.090 97 T HN 0.208 nan 8.240 nan 0.000 0.460 98 F N 1.842 121.767 119.950 -0.041 0.000 2.380 98 F HA 0.637 5.164 4.527 -0.000 0.000 0.295 98 F C 1.604 177.409 175.800 0.008 0.000 1.292 98 F CA 0.138 58.122 58.000 -0.027 0.000 1.248 98 F CB -0.171 38.779 39.000 -0.083 0.000 1.338 98 F HN 0.898 nan 8.300 nan 0.000 0.524 99 G N -1.313 107.678 108.800 0.318 0.000 2.705 99 G HA2 0.408 4.368 3.960 -0.000 0.000 0.299 99 G HA3 0.408 4.368 3.960 -0.000 0.000 0.299 99 G C -0.121 174.953 174.900 0.291 0.000 1.315 99 G CA -0.658 44.571 45.100 0.215 0.000 1.045 99 G HN 0.647 nan 8.290 nan 0.000 0.517 100 Q N -0.799 119.128 119.800 0.212 0.000 2.369 100 Q HA 0.274 4.614 4.340 -0.000 0.000 0.206 100 Q C 1.036 177.178 176.000 0.238 0.000 0.963 100 Q CA 0.511 56.439 55.803 0.209 0.000 0.894 100 Q CB -0.067 28.746 28.738 0.125 0.000 0.965 100 Q HN 1.384 nan 8.270 nan 0.000 0.475 101 G N 0.644 109.560 108.800 0.193 0.000 3.019 101 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 101 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 101 G C -0.633 174.230 174.900 -0.061 0.000 1.056 101 G CA -0.258 44.765 45.100 -0.128 0.000 0.774 101 G HN 0.127 nan 8.290 nan 0.000 0.583 102 T N 2.517 117.087 114.554 0.027 0.000 2.902 102 T HA 0.647 4.997 4.350 -0.000 0.000 0.283 102 T C 0.330 175.061 174.700 0.051 0.000 1.009 102 T CA -0.306 61.845 62.100 0.086 0.000 1.051 102 T CB 1.641 70.616 68.868 0.178 0.000 0.999 102 T HN 0.704 nan 8.240 nan 0.000 0.474 103 K N 3.317 123.749 120.400 0.053 0.000 2.463 103 K HA 0.451 4.771 4.320 -0.000 0.000 0.255 103 K C -1.101 175.562 176.600 0.106 0.000 0.942 103 K CA -0.631 55.682 56.287 0.044 0.000 0.814 103 K CB 0.798 33.302 32.500 0.006 0.000 1.122 103 K HN 0.511 nan 8.250 nan 0.000 0.425 104 L N 4.571 125.876 121.223 0.137 0.000 2.290 104 L HA 0.302 4.642 4.340 -0.000 0.000 0.284 104 L C 0.257 177.315 176.870 0.314 0.000 1.078 104 L CA -0.516 54.424 54.840 0.166 0.000 0.815 104 L CB 0.888 42.964 42.059 0.029 0.000 1.162 104 L HN 0.713 nan 8.230 nan 0.000 0.435 105 E N 3.002 123.415 120.200 0.355 0.000 2.222 105 E HA 0.551 4.901 4.350 -0.000 0.000 0.267 105 E C -0.820 176.046 176.600 0.443 0.000 0.963 105 E CA -0.867 55.767 56.400 0.388 0.000 0.837 105 E CB 1.756 31.647 29.700 0.318 0.000 1.183 105 E HN 0.418 nan 8.360 nan 0.000 0.403 106 I N 2.585 123.223 120.570 0.113 0.000 2.406 106 I HA 0.080 4.250 4.170 -0.000 0.000 0.293 106 I C 0.694 176.760 176.117 -0.084 0.000 1.101 106 I CA -0.182 60.962 61.300 -0.260 0.000 1.334 106 I CB 0.089 37.719 38.000 -0.617 0.000 1.421 106 I HN 0.508 nan 8.210 nan 0.000 0.513 107 K N 8.299 128.719 120.400 0.033 0.000 2.180 107 K HA 0.580 4.900 4.320 -0.000 0.000 0.251 107 K C 0.047 176.483 176.600 -0.273 0.000 1.014 107 K CA -0.242 56.045 56.287 0.001 0.000 0.913 107 K CB 0.876 33.447 32.500 0.117 0.000 1.008 107 K HN 0.835 nan 8.250 nan 0.000 0.490 108 R N -1.148 119.090 120.500 -0.437 0.000 3.400 108 R HA 0.100 4.439 4.340 -0.000 0.000 0.267 108 R C -1.328 174.775 176.300 -0.327 0.000 0.924 108 R CA -0.687 55.164 56.100 -0.414 0.000 0.787 108 R CB -0.529 29.465 30.300 -0.510 0.000 1.658 108 R HN 0.639 nan 8.270 nan 0.000 0.443 109 T N -0.115 114.303 114.554 -0.226 0.000 2.919 109 T HA 0.411 4.761 4.350 -0.000 0.000 0.302 109 T C 0.716 175.432 174.700 0.028 0.000 1.031 109 T CA -0.773 61.288 62.100 -0.064 0.000 1.127 109 T CB 1.158 70.000 68.868 -0.044 0.000 0.952 109 T HN 0.354 nan 8.240 nan 0.000 0.540 110 V N 1.686 121.712 119.914 0.188 0.000 3.185 110 V HA 0.568 4.688 4.120 -0.000 0.000 0.305 110 V C 0.614 176.855 176.094 0.244 0.000 1.090 110 V CA 0.081 62.581 62.300 0.333 0.000 1.107 110 V CB 0.888 32.866 31.823 0.259 0.000 1.061 110 V HN 1.355 nan 8.190 nan 0.000 0.480 111 A N 2.580 125.586 122.820 0.310 0.000 2.500 111 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 111 A C -0.390 177.306 177.584 0.187 0.000 1.048 111 A CA -0.028 52.133 52.037 0.206 0.000 0.791 111 A CB 0.891 19.985 19.000 0.158 0.000 1.309 111 A HN 1.473 nan 8.150 nan 0.000 0.397 112 A N 4.221 127.078 122.820 0.060 0.000 2.445 112 A HA 0.679 4.999 4.320 -0.000 0.000 0.242 112 A C -1.903 175.622 177.584 -0.098 0.000 1.075 112 A CA -0.795 51.150 52.037 -0.154 0.000 0.777 112 A CB -0.336 18.602 19.000 -0.103 0.000 1.013 112 A HN 0.621 nan 8.150 nan 0.000 0.493 113 P HA 0.242 nan 4.420 nan 0.000 0.278 113 P C -0.482 176.774 177.300 -0.075 0.000 1.266 113 P CA -0.384 62.687 63.100 -0.048 0.000 0.807 113 P CB 0.995 32.452 31.700 -0.405 0.000 1.094 114 S N -0.136 115.584 115.700 0.033 0.000 2.457 114 S HA 0.322 4.792 4.470 -0.000 0.000 0.289 114 S C -0.011 174.474 174.600 -0.191 0.000 1.163 114 S CA -0.581 57.572 58.200 -0.078 0.000 1.078 114 S CB 0.400 63.676 63.200 0.126 0.000 0.987 114 S HN 0.163 nan 8.310 nan 0.000 0.482 115 V N 5.058 124.719 119.914 -0.422 0.000 2.465 115 V HA 0.553 4.673 4.120 -0.000 0.000 0.279 115 V C -0.610 175.078 176.094 -0.676 0.000 1.045 115 V CA -0.214 61.859 62.300 -0.379 0.000 0.938 115 V CB 0.285 31.929 31.823 -0.299 0.000 0.986 115 V HN 0.738 nan 8.190 nan 0.000 0.467 116 F N 3.818 123.668 119.950 -0.167 0.000 2.640 116 F HA 0.764 5.291 4.527 -0.000 0.000 0.324 116 F C -0.234 175.370 175.800 -0.326 0.000 1.077 116 F CA -0.840 57.005 58.000 -0.259 0.000 0.965 116 F CB 2.055 40.880 39.000 -0.292 0.000 1.351 116 F HN 0.290 nan 8.300 nan 0.000 0.487 117 I N 1.039 121.433 120.570 -0.293 0.000 2.743 117 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 117 I C -2.071 173.847 176.117 -0.331 0.000 1.343 117 I CA -0.420 60.761 61.300 -0.198 0.000 1.038 117 I CB 1.647 39.662 38.000 0.025 0.000 1.311 117 I HN 0.406 nan 8.210 nan 0.000 0.426 118 F N 8.097 128.210 119.950 0.272 0.000 2.553 118 F HA 0.535 5.061 4.527 -0.000 0.000 0.335 118 F C -2.216 173.689 175.800 0.176 0.000 1.148 118 F CA -2.143 55.962 58.000 0.175 0.000 0.963 118 F CB 1.337 40.400 39.000 0.105 0.000 1.217 118 F HN 0.157 nan 8.300 nan 0.000 0.441 119 P HA 0.219 nan 4.420 nan 0.000 0.274 119 P C -2.515 174.764 177.300 -0.034 0.000 1.256 119 P CA -1.159 61.947 63.100 0.010 0.000 0.795 119 P CB 0.418 31.714 31.700 -0.673 0.000 1.038 120 P HA 0.029 nan 4.420 nan 0.000 0.280 120 P C -0.190 177.029 177.300 -0.135 0.000 1.278 120 P CA 0.068 63.050 63.100 -0.196 0.000 0.787 120 P CB 0.228 31.695 31.700 -0.389 0.000 1.163 121 S N -1.974 113.659 115.700 -0.112 0.000 2.648 121 S HA 0.299 4.769 4.470 -0.000 0.000 0.305 121 S C 0.769 175.336 174.600 -0.055 0.000 1.094 121 S CA -0.719 57.437 58.200 -0.072 0.000 0.983 121 S CB 1.054 64.215 63.200 -0.065 0.000 1.101 121 S HN 0.355 nan 8.310 nan 0.000 0.514 122 D N 1.283 121.665 120.400 -0.029 0.000 2.092 122 D HA -0.148 4.492 4.640 -0.000 0.000 0.193 122 D C 1.494 177.782 176.300 -0.020 0.000 0.994 122 D CA 1.755 55.748 54.000 -0.012 0.000 0.828 122 D CB -0.366 40.431 40.800 -0.004 0.000 0.963 122 D HN 0.701 nan 8.370 nan 0.000 0.450 123 E N 0.820 121.003 120.200 -0.027 0.000 2.136 123 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 123 E C 1.945 178.525 176.600 -0.034 0.000 1.019 123 E CA 1.162 57.545 56.400 -0.029 0.000 0.819 123 E CB -0.326 29.353 29.700 -0.035 0.000 0.739 123 E HN 0.401 nan 8.360 nan 0.000 0.458 124 Q N -0.427 119.344 119.800 -0.048 0.000 2.398 124 Q HA 0.052 4.392 4.340 -0.000 0.000 0.204 124 Q C 1.757 177.726 176.000 -0.053 0.000 0.932 124 Q CA 0.160 55.929 55.803 -0.057 0.000 0.916 124 Q CB 0.250 28.939 28.738 -0.082 0.000 1.024 124 Q HN 0.330 nan 8.270 nan 0.000 0.504 125 L N -0.076 121.124 121.223 -0.039 0.000 2.162 125 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 125 L C 2.016 178.887 176.870 0.002 0.000 1.086 125 L CA 0.622 55.455 54.840 -0.011 0.000 0.778 125 L CB -0.188 41.888 42.059 0.027 0.000 0.928 125 L HN 0.034 nan 8.230 nan 0.000 0.446 126 K N 0.338 120.737 120.400 -0.002 0.000 2.103 126 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 126 K C 2.390 178.988 176.600 -0.004 0.000 1.048 126 K CA 1.567 57.855 56.287 0.000 0.000 0.930 126 K CB -0.528 31.970 32.500 -0.004 0.000 0.716 126 K HN 0.217 nan 8.250 nan 0.000 0.444 127 S N -0.866 114.827 115.700 -0.012 0.000 2.356 127 S HA -0.085 4.385 4.470 -0.000 0.000 0.223 127 S C 1.303 175.898 174.600 -0.009 0.000 1.032 127 S CA 1.605 59.797 58.200 -0.014 0.000 1.005 127 S CB -0.222 62.964 63.200 -0.023 0.000 0.867 127 S HN 0.468 nan 8.310 nan 0.000 0.449 128 G N 0.032 108.827 108.800 -0.008 0.000 2.189 128 G HA2 0.025 3.985 3.960 -0.000 0.000 0.113 128 G HA3 0.025 3.985 3.960 -0.000 0.000 0.113 128 G C -0.026 174.871 174.900 -0.004 0.000 1.038 128 G CA -0.051 45.050 45.100 0.002 0.000 0.704 128 G HN 1.374 nan 8.290 nan 0.000 0.490 129 T N -2.576 111.963 114.554 -0.025 0.000 3.097 129 T HA 0.818 5.168 4.350 -0.000 0.000 0.332 129 T C -0.369 174.267 174.700 -0.107 0.000 1.269 129 T CA 0.129 62.201 62.100 -0.047 0.000 1.076 129 T CB 1.828 70.668 68.868 -0.046 0.000 1.209 129 T HN 1.775 nan 8.240 nan 0.000 0.474 130 A N 1.657 124.381 122.820 -0.160 0.000 2.305 130 A HA 0.822 5.142 4.320 -0.000 0.000 0.322 130 A C 0.011 177.420 177.584 -0.291 0.000 1.187 130 A CA -0.771 51.059 52.037 -0.346 0.000 0.825 130 A CB 1.113 19.739 19.000 -0.623 0.000 1.164 130 A HN 0.783 nan 8.150 nan 0.000 0.498 131 S N 1.099 116.631 115.700 -0.280 0.000 2.707 131 S HA 0.484 4.954 4.470 -0.000 0.000 0.312 131 S C -0.619 173.892 174.600 -0.149 0.000 1.116 131 S CA -0.399 57.690 58.200 -0.186 0.000 1.078 131 S CB 1.091 64.226 63.200 -0.108 0.000 0.997 131 S HN 0.601 nan 8.310 nan 0.000 0.477 132 V N 4.234 124.052 119.914 -0.161 0.000 2.370 132 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 132 V C -0.173 176.052 176.094 0.218 0.000 1.029 132 V CA -0.643 61.671 62.300 0.023 0.000 0.870 132 V CB 1.473 33.225 31.823 -0.118 0.000 0.984 132 V HN 0.601 nan 8.190 nan 0.000 0.451 133 V N 4.789 124.932 119.914 0.381 0.000 2.266 133 V HA 0.197 4.317 4.120 -0.000 0.000 0.271 133 V C 0.371 176.720 176.094 0.426 0.000 1.032 133 V CA -0.399 62.157 62.300 0.427 0.000 0.806 133 V CB 1.021 33.063 31.823 0.366 0.000 1.052 133 V HN 1.070 nan 8.190 nan 0.000 0.449 134 c N 6.004 124.857 118.600 0.422 0.000 2.700 134 c HA 0.601 5.170 4.570 -0.000 0.000 0.397 134 c C -0.088 174.073 174.090 0.118 0.000 1.301 134 c CA -0.032 56.349 56.329 0.087 0.000 2.219 134 c CB 0.522 42.855 42.510 -0.295 0.000 2.699 134 c HN 0.760 nan 8.230 nan 0.000 0.669 135 L N 4.863 126.131 121.223 0.075 0.000 2.436 135 L HA 0.705 5.044 4.340 -0.000 0.000 0.268 135 L C -1.400 175.561 176.870 0.152 0.000 0.974 135 L CA -0.295 54.645 54.840 0.165 0.000 0.826 135 L CB 1.604 43.807 42.059 0.240 0.000 1.291 135 L HN 0.565 nan 8.230 nan 0.000 0.406 136 L N 4.839 126.133 121.223 0.117 0.000 2.318 136 L HA 0.530 4.869 4.340 -0.000 0.000 0.277 136 L C -0.364 176.649 176.870 0.238 0.000 1.008 136 L CA -0.159 54.691 54.840 0.017 0.000 0.846 136 L CB 0.952 42.874 42.059 -0.228 0.000 1.220 136 L HN 0.617 nan 8.230 nan 0.000 0.423 137 N N 2.622 121.502 118.700 0.300 0.000 2.438 137 N HA 0.259 4.999 4.740 -0.000 0.000 0.282 137 N C -0.315 175.422 175.510 0.377 0.000 1.037 137 N CA -0.166 53.100 53.050 0.361 0.000 0.942 137 N CB 0.549 39.276 38.487 0.400 0.000 1.136 137 N HN 0.495 nan 8.380 nan 0.000 0.481 138 N N 1.906 120.794 118.700 0.312 0.000 2.664 138 N HA -0.248 4.492 4.740 -0.000 0.000 0.296 138 N C -1.308 174.328 175.510 0.210 0.000 1.153 138 N CA 0.699 53.847 53.050 0.163 0.000 0.765 138 N CB -0.938 37.605 38.487 0.094 0.000 0.962 138 N HN 0.407 nan 8.380 nan 0.000 0.564 139 F N 0.278 120.286 119.950 0.097 0.000 2.664 139 F HA 0.841 5.368 4.527 -0.000 0.000 0.329 139 F C -0.783 175.160 175.800 0.238 0.000 1.090 139 F CA -1.362 56.703 58.000 0.107 0.000 0.978 139 F CB 1.141 40.140 39.000 -0.002 0.000 1.378 139 F HN 0.079 nan 8.300 nan 0.000 0.495 140 Y N 1.265 121.745 120.300 0.300 0.000 2.521 140 Y HA 0.502 5.052 4.550 -0.000 0.000 0.328 140 Y C -3.010 173.100 175.900 0.349 0.000 1.151 140 Y CA -2.082 56.154 58.100 0.227 0.000 1.054 140 Y CB 2.342 40.807 38.460 0.009 0.000 1.338 140 Y HN 0.529 nan 8.280 nan 0.000 0.453 141 P HA 0.180 nan 4.420 nan 0.000 0.286 141 P C 0.113 177.300 177.300 -0.188 0.000 1.293 141 P CA 0.005 62.452 63.100 -1.088 0.000 0.770 141 P CB 1.185 32.460 31.700 -0.708 0.000 1.206 142 R N -0.104 120.328 120.500 -0.112 0.000 2.083 142 R HA -0.140 4.199 4.340 -0.000 0.000 0.237 142 R C 0.340 176.728 176.300 0.147 0.000 1.137 142 R CA 1.363 57.480 56.100 0.028 0.000 0.951 142 R CB -0.687 29.446 30.300 -0.277 0.000 0.851 142 R HN 0.410 nan 8.270 nan 0.000 0.434 143 E N 1.009 121.222 120.200 0.021 0.000 2.188 143 E HA 0.007 4.357 4.350 -0.000 0.000 0.243 143 E C -0.712 175.920 176.600 0.053 0.000 1.269 143 E CA 0.495 56.903 56.400 0.013 0.000 0.979 143 E CB 0.285 29.954 29.700 -0.052 0.000 1.076 143 E HN 0.368 nan 8.360 nan 0.000 0.452 144 A N 3.252 126.151 122.820 0.131 0.000 2.284 144 A HA 0.770 5.090 4.320 -0.000 0.000 0.317 144 A C -0.322 177.266 177.584 0.005 0.000 1.120 144 A CA -0.722 51.364 52.037 0.083 0.000 0.900 144 A CB 1.260 20.229 19.000 -0.051 0.000 1.319 144 A HN 0.334 nan 8.150 nan 0.000 0.494 145 K N 0.471 120.848 120.400 -0.038 0.000 2.695 145 K HA 0.476 4.796 4.320 -0.000 0.000 0.255 145 K C -2.179 174.374 176.600 -0.078 0.000 1.016 145 K CA -0.305 55.958 56.287 -0.040 0.000 0.928 145 K CB 1.590 34.072 32.500 -0.032 0.000 1.235 145 K HN 0.393 nan 8.250 nan 0.000 0.467 146 V N 4.233 124.101 119.914 -0.076 0.000 2.318 146 V HA 0.202 4.322 4.120 -0.000 0.000 0.271 146 V C -0.362 175.662 176.094 -0.116 0.000 1.030 146 V CA -0.501 61.713 62.300 -0.144 0.000 0.844 146 V CB 1.063 32.789 31.823 -0.162 0.000 1.015 146 V HN 0.661 nan 8.190 nan 0.000 0.460 147 Q N 4.862 124.575 119.800 -0.146 0.000 2.368 147 Q HA 0.346 4.686 4.340 -0.000 0.000 0.256 147 Q C -1.103 174.839 176.000 -0.097 0.000 0.980 147 Q CA -0.188 55.576 55.803 -0.064 0.000 0.887 147 Q CB 0.710 29.422 28.738 -0.045 0.000 1.221 147 Q HN 0.616 nan 8.270 nan 0.000 0.458 148 W N 3.467 124.754 121.300 -0.021 0.000 2.283 148 W HA 0.526 5.186 4.660 -0.000 0.000 0.341 148 W C -0.045 176.455 176.519 -0.032 0.000 1.206 148 W CA -0.303 57.029 57.345 -0.022 0.000 1.294 148 W CB 1.113 30.568 29.460 -0.007 0.000 1.154 148 W HN 0.396 nan 8.180 nan 0.000 0.613 149 K N 0.916 121.487 120.400 0.285 0.000 2.543 149 K HA 0.576 4.896 4.320 -0.000 0.000 0.255 149 K C -1.755 174.897 176.600 0.087 0.000 0.934 149 K CA -0.864 55.492 56.287 0.116 0.000 0.810 149 K CB 2.459 34.981 32.500 0.037 0.000 1.315 149 K HN 0.126 nan 8.250 nan 0.000 0.433 150 V N 2.289 122.186 119.914 -0.029 0.000 2.638 150 V HA 0.192 4.312 4.120 -0.000 0.000 0.306 150 V C -0.081 175.895 176.094 -0.196 0.000 1.052 150 V CA -0.488 61.707 62.300 -0.174 0.000 0.885 150 V CB 1.702 33.377 31.823 -0.247 0.000 0.999 150 V HN 0.941 nan 8.190 nan 0.000 0.424 151 D N 2.939 123.200 120.400 -0.233 0.000 3.028 151 D HA -0.244 4.396 4.640 -0.000 0.000 0.211 151 D C 1.153 177.413 176.300 -0.068 0.000 1.136 151 D CA 1.913 55.844 54.000 -0.115 0.000 0.987 151 D CB -0.597 40.212 40.800 0.014 0.000 1.128 151 D HN 0.906 nan 8.370 nan 0.000 0.406 152 N N -2.874 115.784 118.700 -0.070 0.000 2.824 152 N HA -0.167 4.572 4.740 -0.000 0.000 0.167 152 N C 0.129 175.622 175.510 -0.027 0.000 1.603 152 N CA 0.838 53.864 53.050 -0.041 0.000 2.474 152 N CB -1.271 37.198 38.487 -0.030 0.000 1.239 152 N HN 0.302 nan 8.380 nan 0.000 0.867 153 A N 3.661 126.463 122.820 -0.029 0.000 2.537 153 A HA 0.304 4.624 4.320 -0.000 0.000 0.260 153 A C 0.846 178.425 177.584 -0.008 0.000 1.082 153 A CA 0.199 52.225 52.037 -0.018 0.000 0.765 153 A CB -0.031 18.955 19.000 -0.023 0.000 1.019 153 A HN 0.254 nan 8.150 nan 0.000 0.507 154 L N 3.027 124.253 121.223 0.005 0.000 2.525 154 L HA 0.050 4.390 4.340 -0.000 0.000 0.278 154 L C 0.782 177.672 176.870 0.032 0.000 1.218 154 L CA 0.904 55.758 54.840 0.024 0.000 0.878 154 L CB -0.494 41.576 42.059 0.019 0.000 1.127 154 L HN 0.709 nan 8.230 nan 0.000 0.492 155 Q N 1.758 121.600 119.800 0.069 0.000 2.306 155 Q HA 0.659 4.999 4.340 -0.000 0.000 0.269 155 Q C -0.473 175.574 176.000 0.079 0.000 1.053 155 Q CA -0.518 55.322 55.803 0.061 0.000 0.879 155 Q CB 2.518 31.296 28.738 0.065 0.000 1.344 155 Q HN 0.620 nan 8.270 nan 0.000 0.464 156 S N -1.639 114.089 115.700 0.046 0.000 2.551 156 S HA 0.465 4.935 4.470 -0.000 0.000 0.325 156 S C -0.158 174.455 174.600 0.021 0.000 0.963 156 S CA 0.605 58.835 58.200 0.049 0.000 0.876 156 S CB 0.033 63.261 63.200 0.047 0.000 1.132 156 S HN 0.924 nan 8.310 nan 0.000 0.458 157 G N 4.832 113.642 108.800 0.016 0.000 2.705 157 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.193 157 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.193 157 G C 0.437 175.328 174.900 -0.016 0.000 1.015 157 G CA 0.516 45.618 45.100 0.003 0.000 0.743 157 G HN 1.055 nan 8.290 nan 0.000 0.476 158 N N 1.140 119.814 118.700 -0.043 0.000 2.392 158 N HA 0.272 5.011 4.740 -0.000 0.000 0.177 158 N C 0.978 176.424 175.510 -0.107 0.000 1.066 158 N CA 0.929 53.931 53.050 -0.079 0.000 0.895 158 N CB 0.314 38.732 38.487 -0.116 0.000 0.988 158 N HN 0.794 nan 8.380 nan 0.000 0.457 159 S N -0.718 114.931 115.700 -0.086 0.000 2.593 159 S HA 0.498 4.968 4.470 -0.000 0.000 0.297 159 S C -0.622 174.000 174.600 0.038 0.000 1.112 159 S CA -0.827 57.340 58.200 -0.056 0.000 1.043 159 S CB 2.049 65.223 63.200 -0.043 0.000 1.054 159 S HN 0.143 nan 8.310 nan 0.000 0.516 160 Q N 0.639 120.476 119.800 0.061 0.000 2.451 160 Q HA 0.512 4.851 4.340 -0.000 0.000 0.281 160 Q C -1.178 174.885 176.000 0.106 0.000 1.099 160 Q CA -0.888 54.957 55.803 0.070 0.000 0.806 160 Q CB 2.378 31.141 28.738 0.041 0.000 1.419 160 Q HN 0.881 nan 8.270 nan 0.000 0.427 161 E N 0.205 120.459 120.200 0.091 0.000 2.343 161 E HA 0.659 5.009 4.350 -0.000 0.000 0.270 161 E C -1.247 175.398 176.600 0.074 0.000 0.895 161 E CA -0.774 55.685 56.400 0.098 0.000 0.767 161 E CB 2.389 32.151 29.700 0.104 0.000 1.248 161 E HN 0.318 nan 8.360 nan 0.000 0.440 162 S N 0.538 116.286 115.700 0.082 0.000 2.568 162 S HA 0.623 5.093 4.470 -0.000 0.000 0.293 162 S C -1.334 173.312 174.600 0.077 0.000 1.089 162 S CA -0.614 57.625 58.200 0.066 0.000 0.945 162 S CB 1.525 64.762 63.200 0.061 0.000 1.077 162 S HN 0.383 nan 8.310 nan 0.000 0.485 163 V N 2.726 122.672 119.914 0.054 0.000 2.509 163 V HA 0.372 4.492 4.120 -0.000 0.000 0.289 163 V C 0.451 176.570 176.094 0.043 0.000 1.026 163 V CA -0.916 61.415 62.300 0.052 0.000 0.872 163 V CB 0.994 32.813 31.823 -0.007 0.000 1.017 163 V HN 0.929 nan 8.190 nan 0.000 0.436 164 T N 3.383 117.982 114.554 0.075 0.000 2.939 164 T HA 0.042 4.392 4.350 -0.000 0.000 0.319 164 T C 0.362 175.124 174.700 0.105 0.000 1.082 164 T CA 0.389 62.536 62.100 0.078 0.000 1.133 164 T CB 0.417 69.336 68.868 0.084 0.000 1.019 164 T HN 0.738 nan 8.240 nan 0.000 0.548 165 E N 2.102 122.361 120.200 0.098 0.000 2.391 165 E HA 0.050 4.400 4.350 -0.000 0.000 0.255 165 E C 0.254 176.992 176.600 0.229 0.000 1.187 165 E CA -0.213 56.273 56.400 0.143 0.000 0.941 165 E CB 0.423 30.178 29.700 0.092 0.000 1.010 165 E HN 0.705 nan 8.360 nan 0.000 0.458 166 Q N 1.756 121.757 119.800 0.335 0.000 2.339 166 Q HA -0.130 4.210 4.340 -0.000 0.000 0.308 166 Q C -0.259 175.723 176.000 -0.029 0.000 1.097 166 Q CA 0.283 56.156 55.803 0.116 0.000 1.007 166 Q CB 0.324 29.125 28.738 0.105 0.000 1.051 166 Q HN 0.264 nan 8.270 nan 0.000 0.381 167 D N 1.998 122.333 120.400 -0.109 0.000 2.493 167 D HA -0.080 4.560 4.640 -0.000 0.000 0.240 167 D C 0.896 177.136 176.300 -0.099 0.000 1.142 167 D CA 0.615 54.564 54.000 -0.085 0.000 0.872 167 D CB 1.064 41.805 40.800 -0.098 0.000 1.173 167 D HN 0.720 nan 8.370 nan 0.000 0.467 168 S N 4.085 119.746 115.700 -0.064 0.000 2.351 168 S HA -0.249 4.221 4.470 -0.000 0.000 0.220 168 S C 1.494 176.044 174.600 -0.083 0.000 1.035 168 S CA 1.488 59.649 58.200 -0.065 0.000 1.031 168 S CB -0.270 62.908 63.200 -0.037 0.000 0.928 168 S HN 0.700 nan 8.310 nan 0.000 0.433 169 K N 0.899 121.257 120.400 -0.070 0.000 2.417 169 K HA 0.159 4.478 4.320 -0.000 0.000 0.196 169 K C 0.304 176.853 176.600 -0.085 0.000 1.023 169 K CA 0.852 57.097 56.287 -0.070 0.000 1.122 169 K CB 0.022 32.493 32.500 -0.047 0.000 0.850 169 K HN 0.597 nan 8.250 nan 0.000 0.521 170 D N -1.223 119.111 120.400 -0.109 0.000 2.475 170 D HA -0.035 4.605 4.640 -0.000 0.000 0.306 170 D C -0.565 175.628 176.300 -0.178 0.000 1.304 170 D CA -0.275 53.653 54.000 -0.121 0.000 0.862 170 D CB -0.107 40.641 40.800 -0.086 0.000 1.306 170 D HN -0.007 nan 8.370 nan 0.000 0.494 171 S N 0.186 115.760 115.700 -0.210 0.000 3.427 171 S HA -0.156 4.314 4.470 -0.000 0.000 0.373 171 S C 0.523 174.887 174.600 -0.393 0.000 0.973 171 S CA 1.226 59.247 58.200 -0.299 0.000 1.218 171 S CB -2.325 60.677 63.200 -0.330 0.000 0.912 171 S HN 0.900 nan 8.310 nan 0.000 0.483 172 T N -2.168 112.167 114.554 -0.365 0.000 2.905 172 T HA 0.811 5.161 4.350 -0.000 0.000 0.283 172 T C -0.610 173.740 174.700 -0.583 0.000 1.031 172 T CA -0.789 61.063 62.100 -0.414 0.000 1.002 172 T CB 1.169 69.924 68.868 -0.188 0.000 1.200 172 T HN 0.107 nan 8.240 nan 0.000 0.560 173 Y N -0.732 119.329 120.300 -0.398 0.000 2.562 173 Y HA 0.725 5.275 4.550 -0.000 0.000 0.343 173 Y C 0.121 175.684 175.900 -0.561 0.000 1.025 173 Y CA -1.230 56.552 58.100 -0.531 0.000 1.082 173 Y CB 2.533 40.560 38.460 -0.721 0.000 1.264 173 Y HN 0.792 nan 8.280 nan 0.000 0.478 174 S N 2.160 117.888 115.700 0.047 0.000 2.571 174 S HA 0.666 5.136 4.470 -0.000 0.000 0.284 174 S C -1.582 173.213 174.600 0.326 0.000 1.128 174 S CA -0.703 57.666 58.200 0.281 0.000 0.970 174 S CB 1.480 64.790 63.200 0.184 0.000 1.039 174 S HN 0.602 nan 8.310 nan 0.000 0.485 175 L N 2.890 124.380 121.223 0.445 0.000 2.370 175 L HA 0.869 5.209 4.340 -0.000 0.000 0.266 175 L C -0.869 176.117 176.870 0.194 0.000 1.002 175 L CA -0.348 54.660 54.840 0.280 0.000 0.818 175 L CB 1.968 44.205 42.059 0.298 0.000 1.325 175 L HN 0.773 nan 8.230 nan 0.000 0.418 176 S N 1.725 117.519 115.700 0.157 0.000 2.532 176 S HA 0.611 5.081 4.470 -0.000 0.000 0.299 176 S C -0.792 173.905 174.600 0.161 0.000 1.105 176 S CA -0.599 57.695 58.200 0.157 0.000 1.018 176 S CB 1.730 65.020 63.200 0.151 0.000 1.021 176 S HN 0.682 nan 8.310 nan 0.000 0.483 177 S N 1.994 117.815 115.700 0.203 0.000 2.454 177 S HA 0.689 5.159 4.470 -0.000 0.000 0.306 177 S C -0.827 174.000 174.600 0.378 0.000 1.100 177 S CA -0.383 57.991 58.200 0.291 0.000 1.087 177 S CB 1.145 64.552 63.200 0.345 0.000 1.019 177 S HN 0.776 nan 8.310 nan 0.000 0.480 178 T N 5.880 120.590 114.554 0.261 0.000 2.991 178 T HA 0.304 4.654 4.350 -0.000 0.000 0.347 178 T C -0.656 174.016 174.700 -0.048 0.000 1.122 178 T CA -0.428 61.760 62.100 0.146 0.000 1.062 178 T CB 0.514 69.431 68.868 0.081 0.000 1.043 178 T HN 0.633 nan 8.240 nan 0.000 0.491 179 L N 3.752 124.777 121.223 -0.329 0.000 2.410 179 L HA 0.564 4.904 4.340 -0.000 0.000 0.273 179 L C -0.120 176.519 176.870 -0.385 0.000 1.152 179 L CA 0.702 55.146 54.840 -0.660 0.000 0.855 179 L CB 0.569 41.675 42.059 -1.587 0.000 1.129 179 L HN 0.435 nan 8.230 nan 0.000 0.463 180 T N 6.873 121.267 114.554 -0.267 0.000 2.840 180 T HA 0.660 5.010 4.350 -0.000 0.000 0.287 180 T C -0.578 174.034 174.700 -0.146 0.000 0.991 180 T CA -0.309 61.682 62.100 -0.181 0.000 0.964 180 T CB 0.586 69.386 68.868 -0.114 0.000 0.954 180 T HN 0.531 nan 8.240 nan 0.000 0.438 181 L N 2.556 123.701 121.223 -0.131 0.000 2.370 181 L HA 0.635 4.975 4.340 -0.000 0.000 0.266 181 L C 0.688 177.544 176.870 -0.024 0.000 1.002 181 L CA -1.168 53.643 54.840 -0.048 0.000 0.818 181 L CB 2.132 44.200 42.059 0.014 0.000 1.325 181 L HN 0.646 nan 8.230 nan 0.000 0.418 182 S N 0.520 116.232 115.700 0.021 0.000 2.579 182 S HA 0.082 4.552 4.470 -0.000 0.000 0.275 182 S C 0.958 175.600 174.600 0.069 0.000 1.345 182 S CA -0.368 57.849 58.200 0.027 0.000 1.031 182 S CB 1.042 64.263 63.200 0.036 0.000 0.892 182 S HN 0.797 nan 8.310 nan 0.000 0.529 183 K N 1.443 121.877 120.400 0.056 0.000 2.160 183 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 183 K C 2.082 178.769 176.600 0.145 0.000 1.047 183 K CA 1.459 57.809 56.287 0.105 0.000 0.930 183 K CB -0.852 31.689 32.500 0.067 0.000 0.720 183 K HN 0.803 nan 8.250 nan 0.000 0.450 184 A N 1.538 124.418 122.820 0.101 0.000 1.877 184 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 184 A C 1.692 179.349 177.584 0.121 0.000 1.186 184 A CA 1.887 53.977 52.037 0.090 0.000 0.620 184 A CB -0.423 18.613 19.000 0.060 0.000 0.822 184 A HN 0.374 nan 8.150 nan 0.000 0.443 185 D N -1.753 118.743 120.400 0.161 0.000 2.149 185 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 185 D C 1.672 178.203 176.300 0.385 0.000 0.972 185 D CA 1.197 55.343 54.000 0.243 0.000 0.835 185 D CB -0.457 40.478 40.800 0.225 0.000 0.966 185 D HN 0.505 nan 8.370 nan 0.000 0.476 186 Y N 2.445 122.859 120.300 0.191 0.000 2.151 186 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 186 Y C 2.011 178.091 175.900 0.299 0.000 1.166 186 Y CA 1.493 59.731 58.100 0.230 0.000 1.163 186 Y CB 0.024 38.521 38.460 0.062 0.000 0.974 186 Y HN -0.078 nan 8.280 nan 0.000 0.511 187 E N 0.089 120.361 120.200 0.119 0.000 2.072 187 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 187 E C 2.104 178.674 176.600 -0.050 0.000 0.982 187 E CA 0.913 57.303 56.400 -0.016 0.000 0.803 187 E CB -0.423 29.285 29.700 0.014 0.000 0.755 187 E HN 0.463 nan 8.360 nan 0.000 0.453 188 K N 0.143 120.493 120.400 -0.082 0.000 2.228 188 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 188 K C 0.648 176.913 176.600 -0.558 0.000 1.045 188 K CA 1.065 57.157 56.287 -0.325 0.000 0.931 188 K CB -0.047 32.191 32.500 -0.436 0.000 0.727 188 K HN 0.272 nan 8.250 nan 0.000 0.458 189 H N -1.182 117.879 119.070 -0.014 0.000 2.621 189 H HA 0.139 4.695 4.556 -0.000 0.000 0.360 189 H C 0.592 175.788 175.328 -0.219 0.000 1.163 189 H CA -0.394 55.572 56.048 -0.136 0.000 1.194 189 H CB 2.104 31.748 29.762 -0.197 0.000 1.649 189 H HN -0.104 nan 8.280 nan 0.000 0.532 190 K N 1.245 121.540 120.400 -0.175 0.000 2.306 190 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 190 K C -0.145 176.304 176.600 -0.251 0.000 1.083 190 K CA 0.350 56.549 56.287 -0.147 0.000 0.959 190 K CB 0.711 33.167 32.500 -0.073 0.000 0.994 190 K HN 0.226 nan 8.250 nan 0.000 0.492 191 V N 2.276 121.968 119.914 -0.369 0.000 2.481 191 V HA 0.283 4.403 4.120 -0.000 0.000 0.286 191 V C -1.136 174.571 176.094 -0.644 0.000 1.042 191 V CA -0.579 61.521 62.300 -0.333 0.000 0.928 191 V CB 0.854 32.572 31.823 -0.175 0.000 0.986 191 V HN 0.106 nan 8.190 nan 0.000 0.462 192 Y N 2.129 122.314 120.300 -0.191 0.000 2.354 192 Y HA 0.770 5.320 4.550 -0.000 0.000 0.330 192 Y C 0.156 175.902 175.900 -0.256 0.000 1.011 192 Y CA -0.458 57.476 58.100 -0.277 0.000 1.099 192 Y CB 2.157 40.237 38.460 -0.634 0.000 1.179 192 Y HN 0.835 nan 8.280 nan 0.000 0.442 193 A N 1.577 124.461 122.820 0.107 0.000 2.572 193 A HA 0.853 5.173 4.320 -0.000 0.000 0.295 193 A C -1.299 176.243 177.584 -0.070 0.000 1.072 193 A CA -0.769 51.270 52.037 0.004 0.000 0.691 193 A CB 0.774 19.743 19.000 -0.052 0.000 1.291 193 A HN 1.038 nan 8.150 nan 0.000 0.404 194 c N 0.221 118.599 118.600 -0.371 0.000 2.431 194 c HA 0.841 5.411 4.570 -0.000 0.000 0.321 194 c C -0.559 173.293 174.090 -0.398 0.000 1.202 194 c CA -0.581 55.339 56.329 -0.681 0.000 1.398 194 c CB 0.589 42.293 42.510 -1.343 0.000 2.047 194 c HN 1.015 nan 8.230 nan 0.000 0.465 195 E N 2.397 122.410 120.200 -0.311 0.000 2.114 195 E HA 0.516 4.866 4.350 -0.000 0.000 0.266 195 E C -1.083 175.394 176.600 -0.206 0.000 0.896 195 E CA -0.466 55.809 56.400 -0.208 0.000 0.750 195 E CB 1.480 31.099 29.700 -0.136 0.000 1.121 195 E HN 0.702 nan 8.360 nan 0.000 0.413 196 V N 5.385 125.179 119.914 -0.201 0.000 2.299 196 V HA 0.092 4.211 4.120 -0.000 0.000 0.255 196 V C 0.657 176.681 176.094 -0.117 0.000 1.100 196 V CA -0.283 61.905 62.300 -0.187 0.000 0.938 196 V CB 0.122 31.804 31.823 -0.234 0.000 1.139 196 V HN 0.750 nan 8.190 nan 0.000 0.490 197 T N 2.341 116.847 114.554 -0.080 0.000 2.869 197 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 197 T C -0.483 174.234 174.700 0.029 0.000 0.987 197 T CA -0.238 61.843 62.100 -0.032 0.000 1.109 197 T CB 1.104 69.951 68.868 -0.036 0.000 0.932 197 T HN 0.779 nan 8.240 nan 0.000 0.518 198 H N 1.872 120.891 119.070 -0.085 0.000 3.024 198 H HA 0.191 4.747 4.556 -0.000 0.000 0.324 198 H C 0.423 175.731 175.328 -0.033 0.000 1.347 198 H CA -0.389 55.616 56.048 -0.072 0.000 1.182 198 H CB 1.942 31.631 29.762 -0.121 0.000 1.889 198 H HN 0.652 nan 8.280 nan 0.000 0.528 199 Q N 2.523 121.943 119.800 -0.634 0.000 1.985 199 Q HA -0.013 4.327 4.340 -0.000 0.000 0.207 199 Q C 1.787 177.792 176.000 0.007 0.000 0.996 199 Q CA 2.640 58.253 55.803 -0.317 0.000 0.851 199 Q CB -0.981 27.518 28.738 -0.398 0.000 0.921 199 Q HN 0.818 nan 8.270 nan 0.000 0.418 200 G N -0.231 108.724 108.800 0.257 0.000 2.916 200 G HA2 0.144 4.104 3.960 -0.000 0.000 0.205 200 G HA3 0.144 4.104 3.960 -0.000 0.000 0.205 200 G C -0.309 174.727 174.900 0.227 0.000 1.163 200 G CA -0.000 45.291 45.100 0.319 0.000 0.821 200 G HN 0.252 nan 8.290 nan 0.000 0.515 201 L N 1.043 122.403 121.223 0.228 0.000 2.342 201 L HA 0.212 4.552 4.340 -0.000 0.000 0.276 201 L C 1.693 178.594 176.870 0.051 0.000 0.997 201 L CA -0.543 54.352 54.840 0.091 0.000 0.838 201 L CB 1.907 44.000 42.059 0.057 0.000 1.224 201 L HN 0.212 nan 8.230 nan 0.000 0.416 202 S N 1.384 117.100 115.700 0.027 0.000 2.359 202 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 202 S C 0.973 175.574 174.600 0.002 0.000 1.039 202 S CA 1.107 59.314 58.200 0.013 0.000 1.042 202 S CB -0.013 63.191 63.200 0.006 0.000 0.915 202 S HN 0.566 nan 8.310 nan 0.000 0.439 203 S N 2.200 117.896 115.700 -0.007 0.000 2.472 203 S HA 0.656 5.126 4.470 -0.000 0.000 0.303 203 S C -3.055 171.529 174.600 -0.027 0.000 1.099 203 S CA -1.879 56.310 58.200 -0.018 0.000 1.077 203 S CB 0.891 64.077 63.200 -0.023 0.000 1.031 203 S HN 0.184 nan 8.310 nan 0.000 0.487 204 P HA 0.101 nan 4.420 nan 0.000 0.265 204 P C -0.777 176.479 177.300 -0.072 0.000 1.187 204 P CA -0.302 62.768 63.100 -0.050 0.000 0.766 204 P CB 0.374 32.043 31.700 -0.053 0.000 0.820 205 V N 3.141 122.996 119.914 -0.099 0.000 3.036 205 V HA 0.489 4.609 4.120 -0.000 0.000 0.308 205 V C 0.466 176.478 176.094 -0.138 0.000 1.070 205 V CA 0.225 62.451 62.300 -0.122 0.000 1.056 205 V CB 1.417 33.146 31.823 -0.156 0.000 1.084 205 V HN 0.585 nan 8.190 nan 0.000 0.471 206 T N 2.597 117.068 114.554 -0.139 0.000 3.578 206 T HA 0.379 4.729 4.350 -0.000 0.000 0.343 206 T C -0.820 173.798 174.700 -0.137 0.000 1.126 206 T CA -0.730 61.282 62.100 -0.146 0.000 1.092 206 T CB 1.509 70.307 68.868 -0.116 0.000 1.160 206 T HN 0.567 nan 8.240 nan 0.000 0.469 207 K N 1.815 122.120 120.400 -0.159 0.000 2.166 207 K HA 0.926 5.246 4.320 -0.000 0.000 0.245 207 K C -0.598 175.945 176.600 -0.095 0.000 0.967 207 K CA -0.419 55.796 56.287 -0.120 0.000 0.863 207 K CB 1.494 33.910 32.500 -0.140 0.000 1.107 207 K HN 0.815 nan 8.250 nan 0.000 0.436 208 S N 0.246 115.931 115.700 -0.024 0.000 2.680 208 S HA 0.583 5.053 4.470 -0.000 0.000 0.284 208 S C -1.429 173.220 174.600 0.082 0.000 1.055 208 S CA -1.170 57.007 58.200 -0.039 0.000 0.849 208 S CB -0.106 63.054 63.200 -0.066 0.000 1.068 208 S HN 0.552 nan 8.310 nan 0.000 0.453 209 F N -0.258 119.792 119.950 0.167 0.000 2.692 209 F HA 0.804 5.330 4.527 -0.000 0.000 0.320 209 F C -1.129 174.794 175.800 0.205 0.000 1.123 209 F CA -1.277 56.821 58.000 0.163 0.000 0.961 209 F CB 1.346 40.450 39.000 0.173 0.000 1.383 209 F HN 0.662 nan 8.300 nan 0.000 0.483 210 N N 1.042 120.066 118.700 0.541 0.000 2.626 210 N HA 0.277 5.017 4.740 -0.000 0.000 0.242 210 N C -1.216 174.563 175.510 0.448 0.000 1.005 210 N CA -0.919 52.353 53.050 0.370 0.000 0.905 210 N CB 1.570 40.159 38.487 0.170 0.000 1.128 210 N HN 0.601 nan 8.380 nan 0.000 0.512 211 R N 2.339 123.205 120.500 0.609 0.000 2.870 211 R HA -0.105 4.234 4.340 -0.000 0.000 0.283 211 R C 0.199 176.586 176.300 0.144 0.000 0.805 211 R CA 1.241 57.539 56.100 0.330 0.000 1.110 211 R CB -0.539 29.800 30.300 0.065 0.000 0.900 211 R HN 0.897 nan 8.270 nan 0.000 0.406 212 G N 3.030 111.889 108.800 0.098 0.000 2.780 212 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.364 212 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.364 212 G C -0.672 174.267 174.900 0.064 0.000 1.045 212 G CA -0.009 45.127 45.100 0.060 0.000 1.202 212 G HN 0.757 nan 8.290 nan 0.000 0.534 213 E N 0.000 120.226 120.200 0.043 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.426 56.400 0.043 0.000 0.976 213 E CB 0.000 29.745 29.700 0.075 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440