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 2vcz_1_B DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.075 177.300 -0.374 0.000 1.155 2 P CA 0.000 62.931 63.100 -0.282 0.000 0.800 2 P CB 0.000 31.437 31.700 -0.439 0.000 0.726 3 N N 0.782 119.288 118.700 -0.323 0.000 2.437 3 N HA 0.335 5.075 4.740 0.000 0.000 0.259 3 N C -1.383 173.981 175.510 -0.244 0.000 0.983 3 N CA -0.075 52.847 53.050 -0.214 0.000 0.937 3 N CB 0.279 38.704 38.487 -0.102 0.000 1.122 3 N HN 0.270 nan 8.380 nan 0.000 0.499 4 Y N 1.632 121.932 120.300 -0.001 0.000 2.341 4 Y HA 0.345 4.895 4.550 0.000 0.000 0.337 4 Y C 0.615 176.543 175.900 0.047 0.000 1.014 4 Y CA -0.579 57.534 58.100 0.021 0.000 1.111 4 Y CB 1.422 39.830 38.460 -0.086 0.000 1.194 4 Y HN 0.268 nan 8.280 nan 0.000 0.462 5 K N 4.385 124.940 120.400 0.259 0.000 2.579 5 K HA 0.467 4.787 4.320 0.000 0.000 0.250 5 K C -1.983 174.776 176.600 0.265 0.000 0.952 5 K CA -0.844 55.574 56.287 0.217 0.000 0.857 5 K CB 1.000 33.570 32.500 0.116 0.000 1.123 5 K HN 0.652 nan 8.250 nan 0.000 0.433 6 L N 3.567 124.992 121.223 0.336 0.000 2.275 6 L HA 0.445 4.785 4.340 0.000 0.000 0.288 6 L C -1.013 176.031 176.870 0.291 0.000 1.046 6 L CA 0.447 55.470 54.840 0.305 0.000 0.805 6 L CB 1.705 43.975 42.059 0.351 0.000 1.193 6 L HN 0.582 nan 8.230 nan 0.000 0.426 7 T N 5.234 119.931 114.554 0.238 0.000 2.792 7 T HA 0.565 4.915 4.350 0.000 0.000 0.280 7 T C -1.441 173.360 174.700 0.168 0.000 0.990 7 T CA -0.160 62.075 62.100 0.223 0.000 0.960 7 T CB 0.871 69.891 68.868 0.254 0.000 0.939 7 T HN 0.533 nan 8.240 nan 0.000 0.439 8 Y N 1.833 122.062 120.300 -0.118 0.000 2.871 8 Y HA 0.582 5.132 4.550 0.000 0.000 0.331 8 Y C -1.555 174.158 175.900 -0.311 0.000 1.378 8 Y CA -2.153 55.789 58.100 -0.263 0.000 1.079 8 Y CB 0.706 39.110 38.460 -0.093 0.000 1.441 8 Y HN 0.537 nan 8.280 nan 0.000 0.446 9 F N 1.424 120.896 119.950 -0.796 0.000 2.426 9 F HA 0.182 4.709 4.527 0.000 0.000 0.309 9 F C 0.945 176.585 175.800 -0.268 0.000 1.246 9 F CA -0.086 57.576 58.000 -0.564 0.000 1.229 9 F CB 0.165 38.724 39.000 -0.737 0.000 1.255 9 F HN 0.429 nan 8.300 nan 0.000 0.558 10 N N 2.447 121.181 118.700 0.057 0.000 2.895 10 N HA 0.280 5.020 4.740 0.000 0.000 0.277 10 N C -1.256 174.285 175.510 0.051 0.000 1.185 10 N CA -0.015 53.068 53.050 0.055 0.000 1.106 10 N CB -0.537 37.968 38.487 0.030 0.000 1.422 10 N HN 0.573 nan 8.380 nan 0.000 0.521 11 M N -0.734 118.937 119.600 0.118 0.000 2.895 11 M HA 0.385 4.865 4.480 0.000 0.000 0.271 11 M C -0.144 176.304 176.300 0.247 0.000 1.174 11 M CA -0.942 54.430 55.300 0.121 0.000 0.816 11 M CB 1.575 34.199 32.600 0.041 0.000 1.647 11 M HN -0.139 nan 8.290 nan 0.000 0.506 12 R N 0.947 121.548 120.500 0.168 0.000 2.064 12 R HA 0.238 4.578 4.340 0.000 0.000 0.228 12 R C 1.391 177.791 176.300 0.166 0.000 1.144 12 R CA 1.819 58.020 56.100 0.169 0.000 0.932 12 R CB -0.913 29.437 30.300 0.084 0.000 0.833 12 R HN 1.031 nan 8.270 nan 0.000 0.429 13 G N 1.075 109.932 108.800 0.094 0.000 2.632 13 G HA2 -0.407 3.553 3.960 0.000 0.000 0.322 13 G HA3 -0.407 3.553 3.960 0.000 0.000 0.322 13 G C 0.553 175.400 174.900 -0.090 0.000 1.326 13 G CA 0.974 46.100 45.100 0.043 0.000 0.986 13 G HN 0.423 nan 8.290 nan 0.000 0.541 14 R N 0.726 121.111 120.500 -0.191 0.000 2.275 14 R HA 0.333 4.673 4.340 0.000 0.000 0.199 14 R C 2.758 178.789 176.300 -0.448 0.000 0.989 14 R CA 1.031 56.971 56.100 -0.267 0.000 1.016 14 R CB -0.150 30.041 30.300 -0.181 0.000 0.918 14 R HN 0.526 nan 8.270 nan 0.000 0.473 15 A N 0.789 123.131 122.820 -0.796 0.000 2.132 15 A HA -0.061 4.259 4.320 0.000 0.000 0.213 15 A C 1.843 179.308 177.584 -0.198 0.000 1.154 15 A CA 0.515 52.227 52.037 -0.541 0.000 0.753 15 A CB 0.046 18.667 19.000 -0.631 0.000 0.826 15 A HN 0.120 nan 8.150 nan 0.000 0.469 16 E N 0.253 120.392 120.200 -0.103 0.000 2.085 16 E HA -0.202 4.148 4.350 0.000 0.000 0.194 16 E C 1.586 178.133 176.600 -0.088 0.000 0.994 16 E CA 1.338 57.745 56.400 0.011 0.000 0.801 16 E CB -0.351 29.358 29.700 0.016 0.000 0.743 16 E HN 0.485 nan 8.360 nan 0.000 0.453 17 I N 0.340 120.854 120.570 -0.093 0.000 2.264 17 I HA -0.240 3.930 4.170 0.000 0.000 0.248 17 I C 1.903 177.962 176.117 -0.097 0.000 1.111 17 I CA 1.335 62.619 61.300 -0.027 0.000 1.382 17 I CB -0.204 37.901 38.000 0.174 0.000 1.060 17 I HN 0.225 nan 8.210 nan 0.000 0.418 18 I N -0.040 120.399 120.570 -0.219 0.000 2.252 18 I HA -0.274 3.896 4.170 0.000 0.000 0.245 18 I C 2.573 178.410 176.117 -0.467 0.000 1.102 18 I CA 1.165 62.204 61.300 -0.435 0.000 1.385 18 I CB -0.506 37.238 38.000 -0.427 0.000 1.064 18 I HN 0.160 nan 8.210 nan 0.000 0.414 19 R N -0.223 120.133 120.500 -0.240 0.000 2.081 19 R HA -0.181 4.159 4.340 0.000 0.000 0.235 19 R C 2.347 178.464 176.300 -0.305 0.000 1.131 19 R CA 1.447 57.379 56.100 -0.281 0.000 0.960 19 R CB -0.501 29.717 30.300 -0.136 0.000 0.856 19 R HN 0.284 nan 8.270 nan 0.000 0.436 20 Y N 0.935 121.054 120.300 -0.302 0.000 2.224 20 Y HA -0.114 4.436 4.550 0.000 0.000 0.289 20 Y C 2.148 178.022 175.900 -0.044 0.000 1.146 20 Y CA 0.540 58.507 58.100 -0.221 0.000 1.182 20 Y CB -0.377 37.967 38.460 -0.194 0.000 0.983 20 Y HN -0.005 nan 8.280 nan 0.000 0.524 21 I N -1.752 118.882 120.570 0.107 0.000 2.252 21 I HA -0.306 3.865 4.170 0.000 0.000 0.245 21 I C 1.929 178.015 176.117 -0.052 0.000 1.102 21 I CA 1.034 62.349 61.300 0.026 0.000 1.385 21 I CB -0.443 37.395 38.000 -0.270 0.000 1.064 21 I HN 0.015 nan 8.210 nan 0.000 0.414 22 F N 1.107 120.921 119.950 -0.227 0.000 2.102 22 F HA -0.217 4.310 4.527 0.000 0.000 0.298 22 F C 2.614 178.351 175.800 -0.104 0.000 1.105 22 F CA 1.204 59.040 58.000 -0.272 0.000 1.239 22 F CB -1.256 37.394 39.000 -0.584 0.000 0.991 22 F HN 0.013 nan 8.300 nan 0.000 0.474 23 A N -0.726 122.133 122.820 0.065 0.000 1.851 23 A HA -0.297 4.023 4.320 0.000 0.000 0.216 23 A C 2.166 179.813 177.584 0.104 0.000 1.195 23 A CA 1.834 53.893 52.037 0.037 0.000 0.622 23 A CB -1.686 17.256 19.000 -0.095 0.000 0.831 23 A HN 0.460 nan 8.150 nan 0.000 0.444 24 Y N 0.470 120.806 120.300 0.059 0.000 2.114 24 Y HA -0.159 4.391 4.550 0.000 0.000 0.282 24 Y C 1.806 177.758 175.900 0.088 0.000 1.165 24 Y CA 2.082 60.258 58.100 0.127 0.000 1.148 24 Y CB -0.206 38.449 38.460 0.325 0.000 0.972 24 Y HN 0.208 nan 8.280 nan 0.000 0.504 25 L N 0.290 121.616 121.223 0.173 0.000 2.599 25 L HA -0.010 4.330 4.340 0.000 0.000 0.230 25 L C 0.377 177.264 176.870 0.029 0.000 1.141 25 L CA 0.873 55.757 54.840 0.073 0.000 0.877 25 L CB -0.535 41.587 42.059 0.105 0.000 1.009 25 L HN 0.208 nan 8.230 nan 0.000 0.447 26 D N 1.265 121.684 120.400 0.032 0.000 2.697 26 D HA -0.221 4.419 4.640 0.000 0.000 0.238 26 D C -0.365 175.972 176.300 0.062 0.000 1.152 26 D CA 0.596 54.615 54.000 0.032 0.000 0.666 26 D CB -0.967 39.827 40.800 -0.009 0.000 1.037 26 D HN 0.265 nan 8.370 nan 0.000 0.423 27 I N 1.428 122.061 120.570 0.106 0.000 2.339 27 I HA 0.184 4.354 4.170 0.000 0.000 0.290 27 I C 0.699 176.844 176.117 0.047 0.000 0.994 27 I CA -1.008 60.353 61.300 0.101 0.000 1.191 27 I CB 1.468 39.571 38.000 0.171 0.000 1.343 27 I HN -0.078 nan 8.210 nan 0.000 0.458 28 Q N 6.158 125.981 119.800 0.038 0.000 2.327 28 Q HA 0.333 4.674 4.340 0.000 0.000 0.254 28 Q C -1.020 174.970 176.000 -0.015 0.000 0.952 28 Q CA -0.002 55.801 55.803 0.000 0.000 0.884 28 Q CB 1.453 30.185 28.738 -0.010 0.000 1.224 28 Q HN 0.604 nan 8.270 nan 0.000 0.422 29 Y N -2.662 117.467 120.300 -0.286 0.000 2.624 29 Y HA 0.410 4.960 4.550 0.000 0.000 0.334 29 Y C -0.939 174.875 175.900 -0.143 0.000 1.155 29 Y CA -1.414 56.500 58.100 -0.309 0.000 1.046 29 Y CB 1.071 39.034 38.460 -0.829 0.000 1.316 29 Y HN 0.569 nan 8.280 nan 0.000 0.457 30 E N 1.616 121.781 120.200 -0.059 0.000 2.194 30 E HA 0.130 4.480 4.350 0.000 0.000 0.284 30 E C -1.227 175.389 176.600 0.027 0.000 1.035 30 E CA -0.473 55.881 56.400 -0.076 0.000 0.836 30 E CB 0.614 30.325 29.700 0.018 0.000 1.070 30 E HN 0.661 nan 8.360 nan 0.000 0.401 31 D N 4.159 124.493 120.400 -0.109 0.000 2.522 31 D HA 0.002 4.642 4.640 0.000 0.000 0.218 31 D C -0.913 175.514 176.300 0.212 0.000 1.149 31 D CA -0.152 53.926 54.000 0.130 0.000 0.981 31 D CB -0.151 40.681 40.800 0.054 0.000 1.041 31 D HN 0.476 nan 8.370 nan 0.000 0.518 32 H N 3.780 122.937 119.070 0.145 0.000 2.742 32 H HA 0.306 4.862 4.556 0.000 0.000 0.302 32 H C -0.352 175.051 175.328 0.125 0.000 1.069 32 H CA -0.363 55.753 56.048 0.113 0.000 1.446 32 H CB 0.540 30.361 29.762 0.099 0.000 1.462 32 H HN 0.234 nan 8.280 nan 0.000 0.499 33 R N 6.210 126.570 120.500 -0.234 0.000 2.393 33 R HA 0.301 4.641 4.340 0.000 0.000 0.315 33 R C -0.120 175.996 176.300 -0.307 0.000 0.952 33 R CA -0.701 55.289 56.100 -0.182 0.000 0.842 33 R CB 1.647 31.943 30.300 -0.006 0.000 1.163 33 R HN 0.572 nan 8.270 nan 0.000 0.450 34 I N -1.604 118.812 120.570 -0.258 0.000 2.676 34 I HA 0.473 4.643 4.170 0.000 0.000 0.309 34 I C -0.026 176.122 176.117 0.052 0.000 0.990 34 I CA -0.940 60.279 61.300 -0.134 0.000 1.168 34 I CB 1.509 39.452 38.000 -0.096 0.000 1.343 34 I HN 0.279 nan 8.210 nan 0.000 0.482 35 E N 3.215 123.468 120.200 0.088 0.000 2.319 35 E HA 0.128 4.478 4.350 0.000 0.000 0.268 35 E C 0.533 177.258 176.600 0.208 0.000 1.050 35 E CA -0.516 55.955 56.400 0.118 0.000 0.878 35 E CB 1.199 30.947 29.700 0.080 0.000 1.066 35 E HN 0.635 nan 8.360 nan 0.000 0.406 36 Q N 1.315 121.215 119.800 0.167 0.000 2.045 36 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 36 Q C 1.878 178.027 176.000 0.249 0.000 0.991 36 Q CA 2.050 57.976 55.803 0.205 0.000 0.851 36 Q CB -0.505 28.253 28.738 0.033 0.000 0.911 36 Q HN 0.666 nan 8.270 nan 0.000 0.418 37 A N 1.430 124.342 122.820 0.152 0.000 1.997 37 A HA -0.209 4.111 4.320 0.000 0.000 0.221 37 A C 1.463 179.133 177.584 0.142 0.000 1.172 37 A CA 2.008 54.121 52.037 0.126 0.000 0.645 37 A CB -0.358 18.690 19.000 0.081 0.000 0.813 37 A HN 0.279 nan 8.150 nan 0.000 0.454 38 D N -2.077 118.428 120.400 0.174 0.000 2.350 38 D HA -0.044 4.596 4.640 0.000 0.000 0.213 38 D C 1.411 177.846 176.300 0.226 0.000 1.031 38 D CA -0.081 54.017 54.000 0.162 0.000 0.861 38 D CB -0.370 40.518 40.800 0.146 0.000 0.926 38 D HN 0.799 nan 8.370 nan 0.000 0.520 39 W N 2.208 123.567 121.300 0.098 0.000 2.354 39 W HA -0.113 4.547 4.660 0.000 0.000 0.315 39 W C -1.271 175.293 176.519 0.075 0.000 1.206 39 W CA 0.755 58.161 57.345 0.101 0.000 1.290 39 W CB -1.088 28.516 29.460 0.239 0.000 1.152 39 W HN -0.029 nan 8.180 nan 0.000 0.489 40 P HA -0.255 nan 4.420 nan 0.000 0.217 40 P C 1.263 178.375 177.300 -0.313 0.000 1.148 40 P CA 2.538 65.415 63.100 -0.373 0.000 0.834 40 P CB -0.374 31.249 31.700 -0.129 0.000 0.783 41 E N -0.737 119.363 120.200 -0.167 0.000 2.072 41 E HA -0.106 4.244 4.350 0.000 0.000 0.190 41 E C 1.917 178.437 176.600 -0.133 0.000 0.982 41 E CA 0.750 57.083 56.400 -0.111 0.000 0.803 41 E CB -0.417 29.265 29.700 -0.030 0.000 0.755 41 E HN 0.137 nan 8.360 nan 0.000 0.453 42 I N 0.965 121.462 120.570 -0.120 0.000 2.353 42 I HA -0.221 3.949 4.170 0.000 0.000 0.248 42 I C 2.612 178.580 176.117 -0.248 0.000 1.119 42 I CA 0.888 62.145 61.300 -0.072 0.000 1.417 42 I CB -0.233 37.848 38.000 0.135 0.000 1.078 42 I HN 0.092 nan 8.210 nan 0.000 0.421 43 K N 1.219 121.195 120.400 -0.706 0.000 2.074 43 K HA -0.234 4.086 4.320 0.000 0.000 0.209 43 K C 2.255 178.632 176.600 -0.372 0.000 1.048 43 K CA 2.056 57.828 56.287 -0.858 0.000 0.926 43 K CB -0.097 31.534 32.500 -1.448 0.000 0.713 43 K HN 0.388 nan 8.250 nan 0.000 0.444 44 S N -0.379 115.141 115.700 -0.300 0.000 2.442 44 S HA -0.117 4.353 4.470 0.000 0.000 0.236 44 S C 1.820 176.342 174.600 -0.130 0.000 1.007 44 S CA 1.517 59.609 58.200 -0.180 0.000 0.965 44 S CB -0.542 62.570 63.200 -0.147 0.000 0.773 44 S HN 0.534 nan 8.310 nan 0.000 0.504 45 T N -0.659 113.825 114.554 -0.117 0.000 3.060 45 T HA 0.390 4.741 4.350 0.000 0.000 0.249 45 T C 0.420 175.077 174.700 -0.072 0.000 1.079 45 T CA -0.444 61.608 62.100 -0.078 0.000 1.013 45 T CB -0.472 68.367 68.868 -0.049 0.000 0.975 45 T HN 0.342 nan 8.240 nan 0.000 0.518 46 L N 1.968 123.145 121.223 -0.077 0.000 2.292 46 L HA 0.358 4.699 4.340 0.000 0.000 0.284 46 L C -1.305 175.486 176.870 -0.133 0.000 1.065 46 L CA -2.344 52.463 54.840 -0.054 0.000 0.806 46 L CB 1.289 43.366 42.059 0.030 0.000 1.175 46 L HN -0.088 nan 8.230 nan 0.000 0.431 47 P HA -0.192 nan 4.420 nan 0.000 0.218 47 P C 0.663 177.516 177.300 -0.746 0.000 1.152 47 P CA 1.836 64.653 63.100 -0.473 0.000 0.857 47 P CB 0.117 31.532 31.700 -0.475 0.000 0.787 48 F N -3.697 116.160 119.950 -0.155 0.000 2.729 48 F HA 0.401 4.928 4.527 0.000 0.000 0.315 48 F C 1.503 177.306 175.800 0.004 0.000 1.102 48 F CA 0.110 58.047 58.000 -0.106 0.000 1.204 48 F CB 0.011 38.883 39.000 -0.214 0.000 1.052 48 F HN -0.115 nan 8.300 nan 0.000 0.551 49 G N 1.685 110.560 108.800 0.125 0.000 2.258 49 G HA2 -0.307 3.653 3.960 0.000 0.000 0.274 49 G HA3 -0.307 3.653 3.960 0.000 0.000 0.274 49 G C 0.093 175.226 174.900 0.390 0.000 1.021 49 G CA 0.369 45.562 45.100 0.155 0.000 0.798 49 G HN 0.367 nan 8.290 nan 0.000 0.507 50 K N -0.634 120.012 120.400 0.410 0.000 2.443 50 K HA 0.764 5.084 4.320 0.000 0.000 0.251 50 K C 0.257 177.049 176.600 0.320 0.000 0.972 50 K CA -0.937 55.602 56.287 0.421 0.000 0.833 50 K CB 2.174 34.855 32.500 0.301 0.000 1.317 50 K HN 0.379 nan 8.250 nan 0.000 0.441 51 I N -1.467 119.180 120.570 0.128 0.000 2.785 51 I HA 0.586 4.756 4.170 0.000 0.000 0.302 51 I C -2.573 173.639 176.117 0.158 0.000 1.069 51 I CA -2.703 58.638 61.300 0.068 0.000 1.045 51 I CB 1.917 39.798 38.000 -0.198 0.000 1.236 51 I HN 0.375 nan 8.210 nan 0.000 0.429 52 P HA 0.401 nan 4.420 nan 0.000 0.274 52 P C -0.891 176.458 177.300 0.082 0.000 1.237 52 P CA -0.124 63.002 63.100 0.044 0.000 0.793 52 P CB 1.386 32.977 31.700 -0.181 0.000 0.977 53 I N -1.704 118.932 120.570 0.111 0.000 2.934 53 I HA 0.674 4.844 4.170 0.000 0.000 0.306 53 I C -1.299 174.892 176.117 0.123 0.000 1.110 53 I CA -1.542 59.839 61.300 0.135 0.000 1.019 53 I CB 2.237 40.338 38.000 0.168 0.000 1.227 53 I HN 0.081 nan 8.210 nan 0.000 0.434 54 L N 3.155 124.449 121.223 0.119 0.000 2.404 54 L HA 0.515 4.855 4.340 0.000 0.000 0.272 54 L C -0.903 176.059 176.870 0.154 0.000 0.980 54 L CA 0.070 55.002 54.840 0.155 0.000 0.836 54 L CB 1.755 43.898 42.059 0.140 0.000 1.238 54 L HN 0.669 nan 8.230 nan 0.000 0.408 55 E N 4.345 124.644 120.200 0.165 0.000 2.167 55 E HA 0.500 4.850 4.350 0.000 0.000 0.284 55 E C -1.118 175.557 176.600 0.125 0.000 1.016 55 E CA -0.567 55.903 56.400 0.116 0.000 0.817 55 E CB 1.894 31.645 29.700 0.085 0.000 1.080 55 E HN 0.393 nan 8.360 nan 0.000 0.397 56 V N 4.746 124.701 119.914 0.068 0.000 2.378 56 V HA 0.121 4.241 4.120 0.000 0.000 0.288 56 V C 0.325 176.381 176.094 -0.064 0.000 1.016 56 V CA -0.643 61.644 62.300 -0.022 0.000 0.840 56 V CB 1.106 32.952 31.823 0.038 0.000 0.994 56 V HN 0.793 nan 8.190 nan 0.000 0.431 57 D N 4.463 124.796 120.400 -0.111 0.000 3.771 57 D HA -0.234 4.406 4.640 0.000 0.000 0.145 57 D C 1.372 177.650 176.300 -0.037 0.000 0.892 57 D CA 2.019 55.974 54.000 -0.075 0.000 1.080 57 D CB -0.788 39.972 40.800 -0.066 0.000 0.498 57 D HN 0.874 nan 8.370 nan 0.000 0.499 58 G N 0.300 109.084 108.800 -0.026 0.000 3.523 58 G HA2 0.465 4.425 3.960 0.000 0.000 0.270 58 G HA3 0.465 4.425 3.960 0.000 0.000 0.270 58 G C 0.291 175.188 174.900 -0.005 0.000 1.134 58 G CA -0.110 44.982 45.100 -0.013 0.000 0.825 58 G HN 0.226 nan 8.290 nan 0.000 0.534 59 L N 0.655 121.875 121.223 -0.004 0.000 2.317 59 L HA 0.517 4.858 4.340 0.000 0.000 0.281 59 L C -0.087 176.796 176.870 0.022 0.000 1.024 59 L CA -0.651 54.190 54.840 0.002 0.000 0.810 59 L CB 2.020 44.069 42.059 -0.016 0.000 1.240 59 L HN -0.193 nan 8.230 nan 0.000 0.427 60 T N 3.603 118.179 114.554 0.037 0.000 2.829 60 T HA 0.674 5.024 4.350 0.000 0.000 0.282 60 T C -0.210 174.540 174.700 0.083 0.000 0.990 60 T CA -0.409 61.732 62.100 0.067 0.000 1.028 60 T CB 1.185 70.097 68.868 0.074 0.000 0.951 60 T HN 0.293 nan 8.240 nan 0.000 0.460 61 L N 3.149 124.426 121.223 0.090 0.000 2.341 61 L HA 0.691 5.031 4.340 0.000 0.000 0.267 61 L C -0.108 176.857 176.870 0.158 0.000 1.009 61 L CA -1.101 53.782 54.840 0.072 0.000 0.819 61 L CB 1.954 43.978 42.059 -0.057 0.000 1.323 61 L HN 0.902 nan 8.230 nan 0.000 0.425 62 H N -0.359 118.715 119.070 0.008 0.000 2.931 62 H HA 0.592 5.148 4.556 0.000 0.000 0.331 62 H C -1.513 173.798 175.328 -0.029 0.000 1.273 62 H CA -0.879 55.183 56.048 0.025 0.000 1.171 62 H CB 1.345 31.167 29.762 0.100 0.000 1.898 62 H HN 0.359 nan 8.280 nan 0.000 0.562 63 Q N 0.441 120.191 119.800 -0.083 0.000 2.584 63 Q HA -0.158 4.182 4.340 0.000 0.000 0.235 63 Q C 1.073 176.986 176.000 -0.145 0.000 1.360 63 Q CA 0.700 56.415 55.803 -0.147 0.000 0.626 63 Q CB -1.084 27.471 28.738 -0.304 0.000 0.753 63 Q HN 1.104 nan 8.270 nan 0.000 0.316 64 S N 1.696 117.331 115.700 -0.109 0.000 2.372 64 S HA -0.203 4.267 4.470 0.000 0.000 0.227 64 S C 1.676 176.165 174.600 -0.185 0.000 1.044 64 S CA 1.739 59.848 58.200 -0.151 0.000 1.050 64 S CB -0.116 62.998 63.200 -0.143 0.000 0.901 64 S HN 0.622 nan 8.310 nan 0.000 0.447 65 L N 1.194 122.330 121.223 -0.145 0.000 2.156 65 L HA 0.093 4.433 4.340 0.000 0.000 0.208 65 L C 3.193 179.956 176.870 -0.179 0.000 1.095 65 L CA 0.879 55.638 54.840 -0.134 0.000 0.770 65 L CB -0.899 41.138 42.059 -0.037 0.000 0.914 65 L HN 0.476 nan 8.230 nan 0.000 0.439 66 A N 0.662 123.380 122.820 -0.170 0.000 1.933 66 A HA -0.167 4.153 4.320 0.000 0.000 0.218 66 A C 2.203 179.672 177.584 -0.192 0.000 1.175 66 A CA 1.463 53.395 52.037 -0.176 0.000 0.628 66 A CB -0.544 18.324 19.000 -0.219 0.000 0.814 66 A HN 0.334 nan 8.150 nan 0.000 0.444 67 I N -0.360 120.080 120.570 -0.218 0.000 2.202 67 I HA -0.234 3.936 4.170 0.000 0.000 0.242 67 I C 2.982 178.912 176.117 -0.312 0.000 1.091 67 I CA 0.991 62.168 61.300 -0.205 0.000 1.368 67 I CB -0.372 37.506 38.000 -0.203 0.000 1.058 67 I HN 0.334 nan 8.210 nan 0.000 0.410 68 A N 0.941 123.477 122.820 -0.474 0.000 1.908 68 A HA -0.228 4.092 4.320 0.000 0.000 0.218 68 A C 2.400 179.373 177.584 -1.019 0.000 1.181 68 A CA 1.656 53.214 52.037 -0.798 0.000 0.627 68 A CB -0.627 17.805 19.000 -0.947 0.000 0.818 68 A HN 0.317 nan 8.150 nan 0.000 0.445 69 R N -2.247 117.783 120.500 -0.783 0.000 2.081 69 R HA -0.160 4.180 4.340 0.000 0.000 0.235 69 R C 2.194 178.305 176.300 -0.315 0.000 1.131 69 R CA 1.727 57.518 56.100 -0.514 0.000 0.960 69 R CB -0.541 29.649 30.300 -0.184 0.000 0.856 69 R HN 0.730 nan 8.270 nan 0.000 0.436 70 Y N 1.485 121.584 120.300 -0.334 0.000 2.145 70 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 70 Y C 1.851 177.604 175.900 -0.246 0.000 1.145 70 Y CA 1.462 59.425 58.100 -0.228 0.000 1.148 70 Y CB -0.280 38.076 38.460 -0.173 0.000 0.981 70 Y HN -0.071 nan 8.280 nan 0.000 0.507 71 L N -0.185 120.794 121.223 -0.407 0.000 2.201 71 L HA -0.140 4.200 4.340 0.000 0.000 0.212 71 L C 2.220 178.819 176.870 -0.451 0.000 1.105 71 L CA 1.711 56.251 54.840 -0.499 0.000 0.775 71 L CB -0.798 40.942 42.059 -0.532 0.000 0.913 71 L HN 0.409 nan 8.230 nan 0.000 0.440 72 T N -3.981 110.280 114.554 -0.488 0.000 3.081 72 T HA -0.004 4.346 4.350 0.000 0.000 0.250 72 T C 0.853 175.392 174.700 -0.268 0.000 1.100 72 T CA -0.284 61.574 62.100 -0.403 0.000 1.038 72 T CB 0.005 68.511 68.868 -0.602 0.000 0.962 72 T HN 0.029 nan 8.240 nan 0.000 0.516 73 K N 2.256 122.491 120.400 -0.274 0.000 2.447 73 K HA 0.045 4.365 4.320 0.000 0.000 0.281 73 K C -0.044 176.468 176.600 -0.147 0.000 1.031 73 K CA 0.081 56.260 56.287 -0.180 0.000 1.019 73 K CB -0.018 32.376 32.500 -0.175 0.000 0.918 73 K HN 0.141 nan 8.250 nan 0.000 0.476 74 N N 1.478 120.123 118.700 -0.092 0.000 2.747 74 N HA -0.175 4.565 4.740 0.000 0.000 0.249 74 N C -0.683 174.789 175.510 -0.064 0.000 1.107 74 N CA 1.609 54.619 53.050 -0.067 0.000 0.707 74 N CB -1.585 36.864 38.487 -0.063 0.000 1.054 74 N HN 0.845 nan 8.380 nan 0.000 0.555 75 T N -3.597 110.915 114.554 -0.070 0.000 2.927 75 T HA 0.417 4.767 4.350 0.000 0.000 0.286 75 T C 1.025 175.705 174.700 -0.033 0.000 1.040 75 T CA -0.344 61.730 62.100 -0.045 0.000 1.010 75 T CB 1.916 70.751 68.868 -0.054 0.000 1.177 75 T HN 0.027 nan 8.240 nan 0.000 0.546 76 D N 0.196 120.597 120.400 0.001 0.000 2.371 76 D HA -0.053 4.587 4.640 0.000 0.000 0.221 76 D C 1.553 177.792 176.300 -0.102 0.000 0.986 76 D CA 0.355 54.345 54.000 -0.018 0.000 0.899 76 D CB -0.211 40.612 40.800 0.039 0.000 0.902 76 D HN 0.509 nan 8.370 nan 0.000 0.530 77 L N 0.092 121.232 121.223 -0.139 0.000 2.492 77 L HA 0.202 4.542 4.340 0.000 0.000 0.223 77 L C 1.481 178.322 176.870 -0.049 0.000 1.132 77 L CA -0.098 54.596 54.840 -0.244 0.000 0.850 77 L CB -0.108 41.742 42.059 -0.347 0.000 0.966 77 L HN -0.001 nan 8.230 nan 0.000 0.454 78 A N -0.040 122.768 122.820 -0.020 0.000 2.271 78 A HA 0.555 4.875 4.320 0.000 0.000 0.288 78 A C 0.669 178.254 177.584 0.002 0.000 1.094 78 A CA 0.082 52.151 52.037 0.054 0.000 0.828 78 A CB 0.124 19.132 19.000 0.013 0.000 1.091 78 A HN 0.187 nan 8.150 nan 0.000 0.493 79 G N -0.266 108.543 108.800 0.016 0.000 2.614 79 G HA2 0.234 4.194 3.960 0.000 0.000 0.239 79 G HA3 0.234 4.194 3.960 0.000 0.000 0.239 79 G C 0.316 175.213 174.900 -0.005 0.000 1.240 79 G CA -0.308 44.791 45.100 -0.002 0.000 0.842 79 G HN 0.688 nan 8.290 nan 0.000 0.584 80 N N -0.912 117.786 118.700 -0.004 0.000 2.463 80 N HA 0.032 4.772 4.740 0.000 0.000 0.181 80 N C 1.100 176.613 175.510 0.005 0.000 1.078 80 N CA 1.070 54.118 53.050 -0.004 0.000 0.902 80 N CB 0.309 38.792 38.487 -0.005 0.000 0.970 80 N HN 0.722 nan 8.380 nan 0.000 0.451 81 T N -3.563 110.999 114.554 0.013 0.000 2.865 81 T HA 0.368 4.718 4.350 0.000 0.000 0.294 81 T C 0.805 175.512 174.700 0.011 0.000 1.119 81 T CA -0.740 61.368 62.100 0.014 0.000 1.007 81 T CB 2.115 70.997 68.868 0.023 0.000 1.225 81 T HN -0.162 nan 8.240 nan 0.000 0.515 82 E N 0.032 120.234 120.200 0.004 0.000 2.085 82 E HA -0.168 4.182 4.350 0.000 0.000 0.194 82 E C 1.855 178.445 176.600 -0.017 0.000 0.994 82 E CA 1.345 57.741 56.400 -0.006 0.000 0.801 82 E CB -0.169 29.525 29.700 -0.010 0.000 0.743 82 E HN 0.654 nan 8.360 nan 0.000 0.453 83 M N 0.740 120.334 119.600 -0.009 0.000 2.175 83 M HA -0.167 4.313 4.480 0.000 0.000 0.264 83 M C 1.846 178.150 176.300 0.006 0.000 1.063 83 M CA 1.496 56.776 55.300 -0.034 0.000 1.119 83 M CB 0.158 32.764 32.600 0.010 0.000 1.377 83 M HN -0.006 nan 8.290 nan 0.000 0.415 84 E N -0.059 120.196 120.200 0.092 0.000 2.110 84 E HA -0.254 4.096 4.350 0.000 0.000 0.193 84 E C 1.994 178.636 176.600 0.071 0.000 0.988 84 E CA 1.462 57.947 56.400 0.140 0.000 0.804 84 E CB -0.154 29.593 29.700 0.079 0.000 0.745 84 E HN 0.684 nan 8.360 nan 0.000 0.458 85 Q N -0.036 119.777 119.800 0.022 0.000 2.124 85 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 85 Q C 2.426 178.414 176.000 -0.019 0.000 0.977 85 Q CA 1.341 57.150 55.803 0.011 0.000 0.850 85 Q CB -0.310 28.436 28.738 0.013 0.000 0.901 85 Q HN 0.331 nan 8.270 nan 0.000 0.429 86 C N 0.424 119.680 119.300 -0.072 0.000 2.453 86 C HA -0.147 4.313 4.460 0.000 0.000 0.277 86 C C 2.498 177.399 174.990 -0.150 0.000 1.262 86 C CA 0.666 59.601 59.018 -0.138 0.000 1.718 86 C CB -0.923 26.683 27.740 -0.223 0.000 2.031 86 C HN 0.534 nan 8.230 nan 0.000 0.480 87 H N -0.123 118.932 119.070 -0.024 0.000 2.387 87 H HA -0.072 4.484 4.556 0.000 0.000 0.299 87 H C 2.375 177.649 175.328 -0.090 0.000 1.090 87 H CA 1.941 57.974 56.048 -0.025 0.000 1.332 87 H CB -0.666 29.130 29.762 0.057 0.000 1.386 87 H HN 0.419 nan 8.280 nan 0.000 0.516 88 V N 1.382 121.294 119.914 -0.004 0.000 2.261 88 V HA -0.230 3.891 4.120 0.000 0.000 0.246 88 V C 2.106 178.019 176.094 -0.303 0.000 1.047 88 V CA 2.033 64.218 62.300 -0.192 0.000 1.015 88 V CB -0.336 31.353 31.823 -0.223 0.000 0.642 88 V HN 0.327 nan 8.190 nan 0.000 0.446 89 D N 0.207 120.502 120.400 -0.175 0.000 2.117 89 D HA -0.127 4.513 4.640 0.000 0.000 0.197 89 D C 2.199 178.415 176.300 -0.140 0.000 0.987 89 D CA 1.671 55.587 54.000 -0.141 0.000 0.829 89 D CB -0.324 40.457 40.800 -0.031 0.000 0.961 89 D HN 0.442 nan 8.370 nan 0.000 0.460 90 A N 0.860 123.612 122.820 -0.112 0.000 1.898 90 A HA -0.132 4.188 4.320 0.000 0.000 0.216 90 A C 2.172 179.679 177.584 -0.128 0.000 1.181 90 A CA 0.785 52.763 52.037 -0.098 0.000 0.620 90 A CB -0.417 18.537 19.000 -0.076 0.000 0.819 90 A HN 0.115 nan 8.150 nan 0.000 0.442 91 I N -0.062 120.405 120.570 -0.172 0.000 2.252 91 I HA -0.160 4.010 4.170 0.000 0.000 0.245 91 I C 2.535 178.593 176.117 -0.099 0.000 1.102 91 I CA 1.061 62.245 61.300 -0.193 0.000 1.385 91 I CB -1.292 36.573 38.000 -0.224 0.000 1.064 91 I HN 0.129 nan 8.210 nan 0.000 0.414 92 V N 1.233 121.039 119.914 -0.180 0.000 2.287 92 V HA -0.287 3.833 4.120 0.000 0.000 0.248 92 V C 2.202 178.298 176.094 0.003 0.000 1.053 92 V CA 2.012 64.221 62.300 -0.151 0.000 1.027 92 V CB -0.691 30.767 31.823 -0.608 0.000 0.646 92 V HN 0.319 nan 8.190 nan 0.000 0.447 93 D N -0.270 120.105 120.400 -0.042 0.000 2.144 93 D HA -0.134 4.506 4.640 0.000 0.000 0.199 93 D C 2.280 178.620 176.300 0.065 0.000 0.984 93 D CA 1.777 55.788 54.000 0.018 0.000 0.834 93 D CB -0.435 40.359 40.800 -0.010 0.000 0.955 93 D HN 0.405 nan 8.370 nan 0.000 0.465 94 T N 0.957 115.532 114.554 0.035 0.000 2.708 94 T HA -0.065 4.285 4.350 0.000 0.000 0.266 94 T C 2.223 177.009 174.700 0.143 0.000 1.037 94 T CA 0.571 62.702 62.100 0.052 0.000 1.146 94 T CB -0.274 68.576 68.868 -0.030 0.000 0.865 94 T HN 0.118 nan 8.240 nan 0.000 0.435 95 L N 0.696 122.028 121.223 0.182 0.000 2.046 95 L HA -0.118 4.222 4.340 0.000 0.000 0.208 95 L C 2.557 179.627 176.870 0.334 0.000 1.077 95 L CA 1.431 56.434 54.840 0.272 0.000 0.747 95 L CB -0.509 41.721 42.059 0.284 0.000 0.896 95 L HN 0.225 nan 8.230 nan 0.000 0.432 96 D N -0.070 120.556 120.400 0.375 0.000 2.117 96 D HA -0.207 4.433 4.640 0.000 0.000 0.197 96 D C 1.726 178.175 176.300 0.247 0.000 0.987 96 D CA 1.167 55.376 54.000 0.349 0.000 0.829 96 D CB 0.073 41.035 40.800 0.269 0.000 0.961 96 D HN 0.175 nan 8.370 nan 0.000 0.460 97 D N -0.808 119.713 120.400 0.203 0.000 2.158 97 D HA -0.179 4.461 4.640 0.000 0.000 0.197 97 D C 1.675 178.099 176.300 0.206 0.000 0.995 97 D CA 0.645 54.744 54.000 0.166 0.000 0.846 97 D CB -0.397 40.483 40.800 0.134 0.000 0.941 97 D HN 0.286 nan 8.370 nan 0.000 0.456 98 F N 0.740 120.763 119.950 0.121 0.000 2.149 98 F HA -0.082 4.445 4.527 0.000 0.000 0.294 98 F C 2.123 178.068 175.800 0.241 0.000 1.095 98 F CA 0.915 58.990 58.000 0.126 0.000 1.276 98 F CB -0.131 38.950 39.000 0.135 0.000 1.023 98 F HN -0.197 nan 8.300 nan 0.000 0.480 99 M N 0.306 120.031 119.600 0.208 0.000 2.213 99 M HA -0.125 4.355 4.480 0.000 0.000 0.263 99 M C 2.384 178.925 176.300 0.402 0.000 1.062 99 M CA 1.642 57.118 55.300 0.293 0.000 1.105 99 M CB -1.937 30.830 32.600 0.278 0.000 1.385 99 M HN 0.370 nan 8.290 nan 0.000 0.417 100 S N -1.079 114.777 115.700 0.260 0.000 2.515 100 S HA -0.065 4.405 4.470 0.000 0.000 0.231 100 S C 2.069 176.721 174.600 0.086 0.000 0.987 100 S CA 0.523 58.873 58.200 0.249 0.000 0.936 100 S CB -0.999 62.313 63.200 0.187 0.000 0.766 100 S HN 0.473 nan 8.310 nan 0.000 0.528 101 C N 0.853 120.094 119.300 -0.099 0.000 2.432 101 C HA 0.291 4.751 4.460 0.000 0.000 0.282 101 C C 0.783 175.456 174.990 -0.529 0.000 1.388 101 C CA -0.407 58.424 59.018 -0.312 0.000 1.777 101 C CB -1.630 25.828 27.740 -0.471 0.000 1.882 101 C HN 0.562 nan 8.230 nan 0.000 0.520 102 F N 2.692 122.245 119.950 -0.661 0.000 2.538 102 F HA 0.207 4.734 4.527 0.000 0.000 0.371 102 F C -1.452 173.814 175.800 -0.890 0.000 1.087 102 F CA -1.844 55.446 58.000 -1.184 0.000 1.250 102 F CB 0.142 37.868 39.000 -2.123 0.000 1.110 102 F HN 0.073 nan 8.300 nan 0.000 0.570 103 P HA 0.013 nan 4.420 nan 0.000 0.231 103 P C 0.023 177.374 177.300 0.086 0.000 1.811 103 P CA -0.088 62.955 63.100 -0.096 0.000 1.051 103 P CB -0.353 31.325 31.700 -0.037 0.000 1.951 104 W N 2.199 123.639 121.300 0.233 0.000 2.392 104 W HA -0.036 4.624 4.660 0.000 0.000 0.279 104 W C 1.964 178.554 176.519 0.118 0.000 1.225 104 W CA 0.827 58.313 57.345 0.235 0.000 1.233 104 W CB -0.722 28.839 29.460 0.170 0.000 1.122 104 W HN 0.267 nan 8.180 nan 0.000 0.561 105 A N -0.064 122.929 122.820 0.288 0.000 2.423 105 A HA 0.166 4.486 4.320 0.000 0.000 0.246 105 A C 0.243 177.896 177.584 0.115 0.000 1.278 105 A CA -0.214 51.928 52.037 0.174 0.000 0.903 105 A CB -0.460 18.645 19.000 0.175 0.000 0.997 105 A HN 0.009 nan 8.150 nan 0.000 0.510 106 E N 1.059 121.322 120.200 0.104 0.000 2.351 106 E HA 0.149 4.499 4.350 0.000 0.000 0.266 106 E C 0.726 177.348 176.600 0.037 0.000 1.031 106 E CA 0.402 56.839 56.400 0.062 0.000 0.911 106 E CB 0.495 30.227 29.700 0.053 0.000 0.986 106 E HN 0.341 nan 8.360 nan 0.000 0.446 107 K N 3.283 123.702 120.400 0.032 0.000 2.243 107 K HA 0.046 4.366 4.320 0.000 0.000 0.201 107 K C -0.014 176.589 176.600 0.005 0.000 1.051 107 K CA 0.477 56.775 56.287 0.018 0.000 0.970 107 K CB 0.178 32.693 32.500 0.025 0.000 0.755 107 K HN 0.345 nan 8.250 nan 0.000 0.465 108 K N 2.072 122.475 120.400 0.006 0.000 2.315 108 K HA -0.018 4.302 4.320 0.000 0.000 0.291 108 K C 0.731 177.323 176.600 -0.013 0.000 1.074 108 K CA -0.103 56.184 56.287 -0.001 0.000 0.936 108 K CB 1.065 33.567 32.500 0.003 0.000 1.049 108 K HN -0.047 nan 8.250 nan 0.000 0.471 109 Q N 2.948 122.735 119.800 -0.023 0.000 2.096 109 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 109 Q C 1.390 177.364 176.000 -0.043 0.000 0.982 109 Q CA 2.384 58.162 55.803 -0.042 0.000 0.850 109 Q CB 0.055 28.768 28.738 -0.041 0.000 0.901 109 Q HN 0.731 nan 8.270 nan 0.000 0.422 110 D N -1.042 119.342 120.400 -0.026 0.000 2.117 110 D HA -0.139 4.501 4.640 0.000 0.000 0.197 110 D C 1.797 178.088 176.300 -0.015 0.000 0.987 110 D CA 1.445 55.433 54.000 -0.020 0.000 0.829 110 D CB -0.719 40.075 40.800 -0.011 0.000 0.961 110 D HN 0.252 nan 8.370 nan 0.000 0.460 111 V N 0.686 120.595 119.914 -0.010 0.000 2.427 111 V HA -0.209 3.911 4.120 0.000 0.000 0.248 111 V C 2.727 178.822 176.094 0.002 0.000 1.051 111 V CA 1.839 64.137 62.300 -0.003 0.000 1.048 111 V CB -0.677 31.147 31.823 0.000 0.000 0.666 111 V HN 0.241 nan 8.190 nan 0.000 0.456 112 K N 0.159 120.557 120.400 -0.005 0.000 2.002 112 K HA -0.209 4.111 4.320 0.000 0.000 0.209 112 K C 2.166 178.776 176.600 0.016 0.000 1.048 112 K CA 1.868 58.163 56.287 0.013 0.000 0.930 112 K CB -0.155 32.307 32.500 -0.062 0.000 0.714 112 K HN 0.539 nan 8.250 nan 0.000 0.438 113 E N 0.442 120.598 120.200 -0.074 0.000 2.085 113 E HA -0.278 4.072 4.350 0.000 0.000 0.194 113 E C 2.220 178.819 176.600 -0.001 0.000 0.994 113 E CA 1.410 57.762 56.400 -0.081 0.000 0.801 113 E CB -0.048 29.605 29.700 -0.079 0.000 0.743 113 E HN 0.418 nan 8.360 nan 0.000 0.453 114 Q N 0.624 120.422 119.800 -0.002 0.000 2.030 114 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 114 Q C 2.199 178.188 176.000 -0.019 0.000 0.986 114 Q CA 1.650 57.450 55.803 -0.005 0.000 0.843 114 Q CB -0.048 28.690 28.738 -0.000 0.000 0.904 114 Q HN 0.268 nan 8.270 nan 0.000 0.420 115 M N -0.537 119.056 119.600 -0.011 0.000 2.117 115 M HA -0.151 4.329 4.480 0.000 0.000 0.262 115 M C 1.877 178.080 176.300 -0.161 0.000 1.065 115 M CA 1.371 56.618 55.300 -0.089 0.000 1.114 115 M CB -0.247 32.292 32.600 -0.101 0.000 1.361 115 M HN 0.195 nan 8.290 nan 0.000 0.408 116 F N 1.114 120.924 119.950 -0.234 0.000 2.069 116 F HA -0.257 4.270 4.527 0.000 0.000 0.298 116 F C 2.353 178.053 175.800 -0.166 0.000 1.113 116 F CA 1.582 59.461 58.000 -0.202 0.000 1.214 116 F CB -0.809 38.014 39.000 -0.295 0.000 0.978 116 F HN 0.204 nan 8.300 nan 0.000 0.474 117 N N 0.339 119.051 118.700 0.021 0.000 2.104 117 N HA -0.176 4.564 4.740 0.000 0.000 0.190 117 N C 1.775 177.119 175.510 -0.277 0.000 1.024 117 N CA 1.551 54.554 53.050 -0.078 0.000 0.853 117 N CB -0.558 37.890 38.487 -0.065 0.000 1.008 117 N HN 0.440 nan 8.380 nan 0.000 0.424 118 E N 0.656 120.653 120.200 -0.338 0.000 2.051 118 E HA -0.106 4.244 4.350 0.000 0.000 0.192 118 E C 2.159 178.488 176.600 -0.452 0.000 0.991 118 E CA 0.691 56.733 56.400 -0.597 0.000 0.799 118 E CB -0.203 29.384 29.700 -0.188 0.000 0.748 118 E HN 0.284 nan 8.360 nan 0.000 0.449 119 L N 0.677 121.713 121.223 -0.313 0.000 2.046 119 L HA -0.212 4.128 4.340 0.000 0.000 0.208 119 L C 2.514 179.405 176.870 0.035 0.000 1.077 119 L CA 0.941 55.628 54.840 -0.256 0.000 0.747 119 L CB -0.334 41.193 42.059 -0.887 0.000 0.896 119 L HN 0.152 nan 8.230 nan 0.000 0.432 120 L N -1.160 120.094 121.223 0.051 0.000 2.093 120 L HA -0.163 4.177 4.340 0.000 0.000 0.208 120 L C 2.486 179.392 176.870 0.061 0.000 1.085 120 L CA 1.387 56.340 54.840 0.189 0.000 0.755 120 L CB -0.669 41.508 42.059 0.196 0.000 0.904 120 L HN 0.249 nan 8.230 nan 0.000 0.435 121 T N -1.874 112.608 114.554 -0.120 0.000 2.894 121 T HA -0.062 4.288 4.350 0.000 0.000 0.258 121 T C 1.566 176.286 174.700 0.033 0.000 1.043 121 T CA 1.041 63.065 62.100 -0.126 0.000 1.141 121 T CB -0.132 68.540 68.868 -0.328 0.000 0.873 121 T HN 0.312 nan 8.240 nan 0.000 0.449 122 Y N 0.847 121.180 120.300 0.055 0.000 2.479 122 Y HA 0.233 4.783 4.550 0.000 0.000 0.283 122 Y C 2.167 178.132 175.900 0.108 0.000 1.109 122 Y CA -0.213 57.925 58.100 0.064 0.000 1.239 122 Y CB 0.103 38.597 38.460 0.057 0.000 1.108 122 Y HN 0.128 nan 8.280 nan 0.000 0.548 123 N N 0.233 119.067 118.700 0.223 0.000 2.545 123 N HA 0.071 4.811 4.740 0.000 0.000 0.190 123 N C 1.832 177.301 175.510 -0.068 0.000 1.043 123 N CA 0.943 54.094 53.050 0.169 0.000 0.879 123 N CB -0.539 38.094 38.487 0.243 0.000 1.210 123 N HN 0.186 nan 8.380 nan 0.000 0.437 124 A N 1.774 124.555 122.820 -0.066 0.000 1.917 124 A HA -0.073 4.248 4.320 0.000 0.000 0.219 124 A C -0.348 177.141 177.584 -0.160 0.000 1.182 124 A CA 1.600 53.505 52.037 -0.221 0.000 0.633 124 A CB -1.558 17.528 19.000 0.143 0.000 0.819 124 A HN 0.204 nan 8.150 nan 0.000 0.448 125 P HA -0.154 nan 4.420 nan 0.000 0.218 125 P C 1.075 178.265 177.300 -0.183 0.000 1.148 125 P CA 1.363 64.383 63.100 -0.133 0.000 0.822 125 P CB -0.222 31.366 31.700 -0.187 0.000 0.784 126 H N -1.230 117.806 119.070 -0.057 0.000 2.389 126 H HA -0.033 4.523 4.556 0.000 0.000 0.299 126 H C 1.932 177.183 175.328 -0.127 0.000 1.081 126 H CA 0.964 56.972 56.048 -0.068 0.000 1.345 126 H CB -0.893 28.835 29.762 -0.057 0.000 1.393 126 H HN 0.065 nan 8.280 nan 0.000 0.520 127 L N 0.597 121.756 121.223 -0.106 0.000 2.083 127 L HA -0.153 4.187 4.340 0.000 0.000 0.209 127 L C 2.127 178.893 176.870 -0.174 0.000 1.083 127 L CA 1.315 56.046 54.840 -0.182 0.000 0.752 127 L CB -0.422 41.418 42.059 -0.366 0.000 0.899 127 L HN 0.046 nan 8.230 nan 0.000 0.433 128 M N -1.064 118.417 119.600 -0.198 0.000 2.117 128 M HA -0.178 4.302 4.480 0.000 0.000 0.262 128 M C 2.323 178.359 176.300 -0.439 0.000 1.065 128 M CA 1.585 56.677 55.300 -0.348 0.000 1.114 128 M CB -1.410 30.946 32.600 -0.406 0.000 1.361 128 M HN 0.388 nan 8.290 nan 0.000 0.408 129 Q N 1.212 120.893 119.800 -0.198 0.000 2.050 129 Q HA -0.162 4.179 4.340 0.000 0.000 0.202 129 Q C 1.450 177.425 176.000 -0.041 0.000 0.980 129 Q CA 1.927 57.718 55.803 -0.021 0.000 0.840 129 Q CB -0.332 28.460 28.738 0.091 0.000 0.898 129 Q HN 0.410 nan 8.270 nan 0.000 0.424 130 D N -0.318 120.050 120.400 -0.053 0.000 2.123 130 D HA -0.147 4.493 4.640 0.000 0.000 0.196 130 D C 1.904 178.166 176.300 -0.064 0.000 0.992 130 D CA 1.135 55.108 54.000 -0.045 0.000 0.833 130 D CB -0.177 40.590 40.800 -0.055 0.000 0.954 130 D HN 0.304 nan 8.370 nan 0.000 0.455 131 L N 0.546 121.678 121.223 -0.151 0.000 2.109 131 L HA -0.129 4.211 4.340 0.000 0.000 0.207 131 L C 2.223 178.996 176.870 -0.162 0.000 1.086 131 L CA 0.900 55.620 54.840 -0.200 0.000 0.760 131 L CB -0.249 41.563 42.059 -0.411 0.000 0.910 131 L HN -0.034 nan 8.230 nan 0.000 0.437 132 D N -0.210 120.081 120.400 -0.182 0.000 2.084 132 D HA -0.175 4.465 4.640 0.000 0.000 0.194 132 D C 1.966 178.245 176.300 -0.035 0.000 0.990 132 D CA 1.877 55.821 54.000 -0.094 0.000 0.826 132 D CB 0.139 40.956 40.800 0.028 0.000 0.971 132 D HN 0.174 nan 8.370 nan 0.000 0.453 133 T N -0.439 114.111 114.554 -0.006 0.000 2.746 133 T HA -0.203 4.147 4.350 0.000 0.000 0.267 133 T C 1.746 176.444 174.700 -0.004 0.000 1.039 133 T CA 1.344 63.446 62.100 0.003 0.000 1.142 133 T CB -0.665 68.214 68.868 0.020 0.000 0.866 133 T HN 0.283 nan 8.240 nan 0.000 0.444 134 Y N 1.622 121.861 120.300 -0.101 0.000 2.165 134 Y HA -0.123 4.427 4.550 0.000 0.000 0.286 134 Y C 2.134 177.961 175.900 -0.122 0.000 1.155 134 Y CA 0.985 59.019 58.100 -0.111 0.000 1.164 134 Y CB -0.527 37.859 38.460 -0.123 0.000 0.978 134 Y HN 0.111 nan 8.280 nan 0.000 0.513 135 L N 0.293 121.430 121.223 -0.143 0.000 2.083 135 L HA 0.087 4.427 4.340 0.000 0.000 0.209 135 L C 1.920 178.658 176.870 -0.220 0.000 1.083 135 L CA 1.758 56.466 54.840 -0.220 0.000 0.752 135 L CB -1.222 40.749 42.059 -0.146 0.000 0.899 135 L HN 0.587 nan 8.230 nan 0.000 0.433 136 G N -0.862 107.845 108.800 -0.155 0.000 2.629 136 G HA2 -0.393 3.567 3.960 0.000 0.000 0.313 136 G HA3 -0.393 3.567 3.960 0.000 0.000 0.313 136 G C 0.860 175.697 174.900 -0.105 0.000 1.217 136 G CA 0.299 45.326 45.100 -0.121 0.000 0.994 136 G HN 0.969 nan 8.290 nan 0.000 0.549 137 G N -0.087 108.649 108.800 -0.106 0.000 3.324 137 G HA2 0.488 4.448 3.960 0.000 0.000 0.251 137 G HA3 0.488 4.448 3.960 0.000 0.000 0.251 137 G C 0.738 175.577 174.900 -0.103 0.000 1.072 137 G CA 0.606 45.652 45.100 -0.091 0.000 0.787 137 G HN 0.648 nan 8.290 nan 0.000 0.537 138 R N 0.660 121.087 120.500 -0.123 0.000 2.774 138 R HA 0.295 4.635 4.340 0.000 0.000 0.269 138 R C 1.290 177.500 176.300 -0.149 0.000 1.068 138 R CA -0.082 55.950 56.100 -0.113 0.000 1.180 138 R CB 0.614 30.847 30.300 -0.111 0.000 1.077 138 R HN -0.009 nan 8.270 nan 0.000 0.513 139 E N 0.410 120.505 120.200 -0.174 0.000 2.112 139 E HA -0.070 4.280 4.350 0.000 0.000 0.190 139 E C -0.123 176.097 176.600 -0.633 0.000 0.979 139 E CA 1.036 57.179 56.400 -0.427 0.000 0.814 139 E CB 0.090 29.522 29.700 -0.446 0.000 0.762 139 E HN 0.419 nan 8.360 nan 0.000 0.460 140 W N -0.516 120.774 121.300 -0.016 0.000 2.882 140 W HA 0.373 5.033 4.660 0.000 0.000 0.345 140 W C 1.234 177.730 176.519 -0.039 0.000 1.125 140 W CA -0.776 56.566 57.345 -0.004 0.000 1.167 140 W CB 0.505 29.969 29.460 0.007 0.000 1.431 140 W HN -0.251 nan 8.180 nan 0.000 0.543 141 L N 1.217 122.587 121.223 0.244 0.000 2.042 141 L HA -0.107 4.233 4.340 0.000 0.000 0.210 141 L C 0.320 177.277 176.870 0.145 0.000 1.076 141 L CA 1.452 56.392 54.840 0.167 0.000 0.749 141 L CB -0.417 41.747 42.059 0.175 0.000 0.893 141 L HN 0.264 nan 8.230 nan 0.000 0.432 142 I N -0.787 119.860 120.570 0.128 0.000 2.418 142 I HA 0.528 4.698 4.170 0.000 0.000 0.287 142 I C 0.650 176.799 176.117 0.054 0.000 1.008 142 I CA -0.086 61.254 61.300 0.068 0.000 1.104 142 I CB 1.170 39.206 38.000 0.060 0.000 1.264 142 I HN 0.182 nan 8.210 nan 0.000 0.438 143 G N 5.275 114.088 108.800 0.023 0.000 2.569 143 G HA2 -0.315 3.645 3.960 0.000 0.000 0.259 143 G HA3 -0.315 3.645 3.960 0.000 0.000 0.259 143 G C 0.339 175.296 174.900 0.095 0.000 1.263 143 G CA 0.480 45.600 45.100 0.033 0.000 0.928 143 G HN 0.681 nan 8.290 nan 0.000 0.572 144 N N 0.482 119.238 118.700 0.092 0.000 2.205 144 N HA 0.411 5.151 4.740 0.000 0.000 0.201 144 N C 0.251 175.886 175.510 0.209 0.000 1.128 144 N CA 0.549 53.699 53.050 0.166 0.000 0.867 144 N CB 0.550 39.096 38.487 0.098 0.000 0.996 144 N HN 0.841 nan 8.380 nan 0.000 0.503 145 S N -1.285 114.409 115.700 -0.011 0.000 2.618 145 S HA 0.380 4.850 4.470 0.000 0.000 0.277 145 S C -0.482 173.574 174.600 -0.907 0.000 1.138 145 S CA -0.901 57.061 58.200 -0.397 0.000 0.844 145 S CB 1.645 64.714 63.200 -0.218 0.000 1.127 145 S HN -0.137 nan 8.310 nan 0.000 0.474 146 V N 2.598 121.594 119.914 -1.530 0.000 2.788 146 V HA 0.487 4.608 4.120 0.000 0.000 0.307 146 V C 0.359 176.036 176.094 -0.695 0.000 1.069 146 V CA 1.278 62.747 62.300 -1.385 0.000 1.173 146 V CB 0.557 31.549 31.823 -1.386 0.000 0.925 146 V HN 1.328 nan 8.190 nan 0.000 0.492 147 T N 4.329 118.580 114.554 -0.505 0.000 2.887 147 T HA 0.385 4.735 4.350 0.000 0.000 0.292 147 T C 0.711 175.110 174.700 -0.501 0.000 1.087 147 T CA -0.189 61.666 62.100 -0.409 0.000 1.009 147 T CB 1.375 70.096 68.868 -0.245 0.000 1.203 147 T HN 0.905 nan 8.240 nan 0.000 0.518 148 W N 0.382 121.338 121.300 -0.573 0.000 2.611 148 W HA 0.178 4.838 4.660 0.000 0.000 0.251 148 W C 1.352 177.792 176.519 -0.132 0.000 1.265 148 W CA 0.507 57.538 57.345 -0.524 0.000 1.295 148 W CB -1.516 27.718 29.460 -0.376 0.000 1.129 148 W HN 0.797 nan 8.180 nan 0.000 0.630 149 A N 1.686 124.220 122.820 -0.477 0.000 1.929 149 A HA -0.188 4.132 4.320 0.000 0.000 0.216 149 A C 1.854 179.497 177.584 0.098 0.000 1.176 149 A CA 1.792 53.651 52.037 -0.297 0.000 0.628 149 A CB -0.782 18.032 19.000 -0.311 0.000 0.816 149 A HN 0.156 nan 8.150 nan 0.000 0.444 150 D N -0.484 120.003 120.400 0.146 0.000 2.117 150 D HA -0.135 4.505 4.640 0.000 0.000 0.197 150 D C 1.629 178.275 176.300 0.576 0.000 0.987 150 D CA 1.088 55.337 54.000 0.415 0.000 0.829 150 D CB -0.381 40.696 40.800 0.463 0.000 0.961 150 D HN 0.383 nan 8.370 nan 0.000 0.460 151 F N 0.557 120.657 119.950 0.250 0.000 2.095 151 F HA -0.197 4.330 4.527 0.000 0.000 0.298 151 F C 2.421 178.320 175.800 0.164 0.000 1.104 151 F CA 0.402 58.557 58.000 0.259 0.000 1.232 151 F CB -1.347 37.814 39.000 0.268 0.000 0.987 151 F HN 0.010 nan 8.300 nan 0.000 0.475 152 Y N -0.368 120.084 120.300 0.252 0.000 2.181 152 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 152 Y C 2.557 178.541 175.900 0.141 0.000 1.146 152 Y CA 1.443 59.612 58.100 0.115 0.000 1.164 152 Y CB -0.858 37.635 38.460 0.054 0.000 0.982 152 Y HN 0.279 nan 8.280 nan 0.000 0.515 153 W N 1.154 122.510 121.300 0.094 0.000 2.335 153 W HA -0.249 4.411 4.660 0.000 0.000 0.311 153 W C 2.010 178.543 176.519 0.022 0.000 1.213 153 W CA 2.069 59.433 57.345 0.032 0.000 1.274 153 W CB -0.345 29.168 29.460 0.088 0.000 1.148 153 W HN 0.151 nan 8.180 nan 0.000 0.498 154 E N 1.169 121.219 120.200 -0.251 0.000 2.077 154 E HA -0.225 4.125 4.350 0.000 0.000 0.193 154 E C 2.155 178.565 176.600 -0.317 0.000 0.989 154 E CA 1.867 58.055 56.400 -0.354 0.000 0.800 154 E CB -0.698 29.032 29.700 0.049 0.000 0.746 154 E HN 0.448 nan 8.360 nan 0.000 0.452 155 I N 0.291 120.703 120.570 -0.264 0.000 2.142 155 I HA -0.349 3.821 4.170 0.000 0.000 0.240 155 I C 2.799 178.721 176.117 -0.325 0.000 1.078 155 I CA 1.066 62.181 61.300 -0.309 0.000 1.343 155 I CB -0.401 37.363 38.000 -0.394 0.000 1.046 155 I HN 0.197 nan 8.210 nan 0.000 0.405 156 C N 0.576 119.629 119.300 -0.412 0.000 2.432 156 C HA -0.151 4.309 4.460 0.000 0.000 0.277 156 C C 3.344 178.178 174.990 -0.259 0.000 1.249 156 C CA 1.419 60.244 59.018 -0.321 0.000 1.725 156 C CB -1.149 26.413 27.740 -0.297 0.000 2.028 156 C HN 0.662 nan 8.230 nan 0.000 0.477 157 S N 0.268 115.674 115.700 -0.491 0.000 2.382 157 S HA -0.192 4.278 4.470 0.000 0.000 0.228 157 S C 1.566 175.984 174.600 -0.303 0.000 1.027 157 S CA 2.168 60.046 58.200 -0.535 0.000 0.991 157 S CB -1.055 61.402 63.200 -1.237 0.000 0.823 157 S HN 0.618 nan 8.310 nan 0.000 0.469 158 T N 2.180 116.564 114.554 -0.283 0.000 2.684 158 T HA -0.101 4.249 4.350 0.000 0.000 0.267 158 T C 1.979 176.595 174.700 -0.139 0.000 1.036 158 T CA 2.087 64.082 62.100 -0.175 0.000 1.148 158 T CB -0.997 67.791 68.868 -0.133 0.000 0.863 158 T HN 0.591 nan 8.240 nan 0.000 0.436 159 T N 2.179 116.659 114.554 -0.123 0.000 2.777 159 T HA 0.088 4.438 4.350 0.000 0.000 0.266 159 T C 1.982 176.680 174.700 -0.003 0.000 1.040 159 T CA 0.751 62.806 62.100 -0.075 0.000 1.141 159 T CB -0.375 68.483 68.868 -0.018 0.000 0.868 159 T HN 0.249 nan 8.240 nan 0.000 0.444 160 L N 0.495 121.742 121.223 0.041 0.000 2.083 160 L HA -0.043 4.297 4.340 0.000 0.000 0.209 160 L C 2.379 179.315 176.870 0.110 0.000 1.083 160 L CA 1.124 56.053 54.840 0.149 0.000 0.752 160 L CB -0.602 41.555 42.059 0.163 0.000 0.899 160 L HN 0.268 nan 8.230 nan 0.000 0.433 161 L N -1.123 120.101 121.223 0.001 0.000 2.201 161 L HA -0.156 4.184 4.340 0.000 0.000 0.212 161 L C 2.479 179.310 176.870 -0.064 0.000 1.105 161 L CA 0.391 55.223 54.840 -0.014 0.000 0.775 161 L CB -0.400 41.633 42.059 -0.043 0.000 0.913 161 L HN 0.050 nan 8.230 nan 0.000 0.440 162 V N -0.360 119.446 119.914 -0.179 0.000 2.332 162 V HA -0.303 3.817 4.120 0.000 0.000 0.248 162 V C 2.068 177.966 176.094 -0.326 0.000 1.055 162 V CA 2.121 64.214 62.300 -0.345 0.000 1.038 162 V CB -0.511 30.937 31.823 -0.625 0.000 0.651 162 V HN 0.317 nan 8.190 nan 0.000 0.450 163 F N -0.500 119.475 119.950 0.041 0.000 2.473 163 F HA 0.182 4.709 4.527 0.000 0.000 0.294 163 F C 1.479 177.316 175.800 0.062 0.000 1.103 163 F CA 0.636 58.673 58.000 0.061 0.000 1.442 163 F CB 0.328 39.397 39.000 0.114 0.000 1.097 163 F HN -0.017 nan 8.300 nan 0.000 0.547 164 K N 0.602 121.132 120.400 0.218 0.000 2.827 164 K HA 0.255 4.576 4.320 0.000 0.000 0.186 164 K C -2.462 174.197 176.600 0.097 0.000 1.093 164 K CA -1.595 54.785 56.287 0.154 0.000 0.993 164 K CB 0.976 33.581 32.500 0.176 0.000 1.199 164 K HN -0.207 nan 8.250 nan 0.000 0.598 165 P HA -0.195 nan 4.420 nan 0.000 0.218 165 P C 0.400 177.729 177.300 0.048 0.000 1.146 165 P CA 1.257 64.380 63.100 0.038 0.000 0.813 165 P CB 0.159 31.873 31.700 0.023 0.000 0.778 166 D N -1.397 119.039 120.400 0.059 0.000 2.340 166 D HA -0.053 4.587 4.640 0.000 0.000 0.220 166 D C 1.642 177.992 176.300 0.084 0.000 1.039 166 D CA -0.004 54.032 54.000 0.060 0.000 0.866 166 D CB -0.985 39.845 40.800 0.050 0.000 0.913 166 D HN 0.014 nan 8.370 nan 0.000 0.523 167 L N 0.070 121.354 121.223 0.101 0.000 2.081 167 L HA -0.061 4.279 4.340 0.000 0.000 0.212 167 L C 1.727 178.712 176.870 0.193 0.000 1.080 167 L CA 1.622 56.543 54.840 0.134 0.000 0.754 167 L CB -0.240 41.901 42.059 0.136 0.000 0.893 167 L HN 0.162 nan 8.230 nan 0.000 0.433 168 L N -1.313 120.018 121.223 0.179 0.000 2.769 168 L HA 0.104 4.444 4.340 0.000 0.000 0.240 168 L C 1.303 178.272 176.870 0.164 0.000 1.163 168 L CA -0.316 54.668 54.840 0.241 0.000 0.962 168 L CB -0.313 41.881 42.059 0.225 0.000 1.258 168 L HN 0.088 nan 8.230 nan 0.000 0.513 169 D N 0.744 121.203 120.400 0.098 0.000 2.149 169 D HA -0.174 4.466 4.640 0.000 0.000 0.198 169 D C 1.437 177.723 176.300 -0.024 0.000 0.990 169 D CA 1.332 55.353 54.000 0.036 0.000 0.839 169 D CB -0.004 40.810 40.800 0.023 0.000 0.948 169 D HN 0.330 nan 8.370 nan 0.000 0.460 170 N N -0.010 118.626 118.700 -0.106 0.000 2.322 170 N HA -0.031 4.709 4.740 0.000 0.000 0.194 170 N C -0.226 174.956 175.510 -0.547 0.000 1.126 170 N CA 0.170 53.033 53.050 -0.312 0.000 0.845 170 N CB 0.426 38.685 38.487 -0.379 0.000 0.976 170 N HN 0.275 nan 8.380 nan 0.000 0.475 171 H N 0.042 119.132 119.070 0.033 0.000 2.439 171 H HA 0.176 4.732 4.556 0.000 0.000 0.230 171 H C -1.669 173.686 175.328 0.045 0.000 1.420 171 H CA -1.365 54.703 56.048 0.035 0.000 1.305 171 H CB 1.141 30.934 29.762 0.052 0.000 1.667 171 H HN 0.153 nan 8.280 nan 0.000 0.515 172 P HA -0.177 nan 4.420 nan 0.000 0.216 172 P C 1.522 178.865 177.300 0.070 0.000 1.150 172 P CA 1.059 64.198 63.100 0.066 0.000 0.843 172 P CB 0.443 32.158 31.700 0.024 0.000 0.787 173 R N -0.575 119.960 120.500 0.057 0.000 2.120 173 R HA -0.014 4.326 4.340 0.000 0.000 0.234 173 R C 2.593 178.919 176.300 0.043 0.000 1.123 173 R CA 0.958 57.072 56.100 0.024 0.000 0.975 173 R CB -0.749 29.547 30.300 -0.007 0.000 0.866 173 R HN 0.256 nan 8.270 nan 0.000 0.446 174 L N -0.127 121.153 121.223 0.095 0.000 2.156 174 L HA -0.101 4.240 4.340 0.000 0.000 0.208 174 L C 2.201 179.274 176.870 0.339 0.000 1.095 174 L CA 0.631 55.570 54.840 0.165 0.000 0.770 174 L CB -0.195 41.956 42.059 0.154 0.000 0.914 174 L HN 0.036 nan 8.230 nan 0.000 0.439 175 V N -0.543 119.510 119.914 0.232 0.000 2.358 175 V HA -0.245 3.875 4.120 0.000 0.000 0.246 175 V C 2.539 178.719 176.094 0.142 0.000 1.047 175 V CA 2.203 64.613 62.300 0.184 0.000 1.035 175 V CB -0.592 31.304 31.823 0.122 0.000 0.658 175 V HN 0.452 nan 8.190 nan 0.000 0.452 176 T N 0.633 115.245 114.554 0.096 0.000 2.759 176 T HA -0.203 4.147 4.350 0.000 0.000 0.269 176 T C 1.881 176.610 174.700 0.049 0.000 1.042 176 T CA 1.822 63.948 62.100 0.044 0.000 1.140 176 T CB -0.335 68.531 68.868 -0.004 0.000 0.864 176 T HN 0.291 nan 8.240 nan 0.000 0.455 177 L N 1.215 122.500 121.223 0.103 0.000 2.046 177 L HA 0.018 4.358 4.340 0.000 0.000 0.208 177 L C 2.437 179.477 176.870 0.284 0.000 1.077 177 L CA 1.663 56.590 54.840 0.145 0.000 0.747 177 L CB -0.502 41.665 42.059 0.179 0.000 0.896 177 L HN 0.060 nan 8.230 nan 0.000 0.432 178 R N -0.357 120.351 120.500 0.345 0.000 2.083 178 R HA -0.182 4.158 4.340 0.000 0.000 0.237 178 R C 2.281 178.671 176.300 0.151 0.000 1.137 178 R CA 1.964 58.190 56.100 0.210 0.000 0.951 178 R CB -0.344 30.011 30.300 0.090 0.000 0.851 178 R HN 0.392 nan 8.270 nan 0.000 0.434 179 K N 0.583 121.052 120.400 0.116 0.000 2.057 179 K HA -0.155 4.165 4.320 0.000 0.000 0.207 179 K C 2.072 178.732 176.600 0.100 0.000 1.049 179 K CA 1.314 57.652 56.287 0.084 0.000 0.931 179 K CB -0.076 32.457 32.500 0.055 0.000 0.714 179 K HN 0.133 nan 8.250 nan 0.000 0.440 180 K N 0.667 121.119 120.400 0.088 0.000 2.009 180 K HA -0.149 4.171 4.320 0.000 0.000 0.210 180 K C 2.130 178.913 176.600 0.304 0.000 1.049 180 K CA 1.517 57.864 56.287 0.099 0.000 0.929 180 K CB -0.229 32.166 32.500 -0.175 0.000 0.714 180 K HN -0.054 nan 8.250 nan 0.000 0.440 181 V N 1.622 121.763 119.914 0.378 0.000 2.287 181 V HA -0.286 3.834 4.120 0.000 0.000 0.248 181 V C 2.117 178.353 176.094 0.236 0.000 1.053 181 V CA 1.806 64.366 62.300 0.434 0.000 1.027 181 V CB -0.517 31.574 31.823 0.447 0.000 0.646 181 V HN 0.385 nan 8.190 nan 0.000 0.447 182 Q N -0.318 119.579 119.800 0.162 0.000 2.364 182 Q HA -0.048 4.292 4.340 0.000 0.000 0.207 182 Q C 2.199 178.245 176.000 0.077 0.000 0.970 182 Q CA 1.319 57.170 55.803 0.079 0.000 0.888 182 Q CB -0.311 28.461 28.738 0.057 0.000 0.951 182 Q HN 0.695 nan 8.270 nan 0.000 0.469 183 A N 0.697 123.590 122.820 0.122 0.000 2.072 183 A HA 0.042 4.362 4.320 0.000 0.000 0.216 183 A C 0.954 178.622 177.584 0.141 0.000 1.156 183 A CA -0.091 52.015 52.037 0.116 0.000 0.701 183 A CB -0.131 18.941 19.000 0.119 0.000 0.816 183 A HN 0.244 nan 8.150 nan 0.000 0.458 184 I N 1.179 121.867 120.570 0.196 0.000 2.828 184 I HA -0.041 4.129 4.170 0.000 0.000 0.292 184 I C -1.400 174.797 176.117 0.133 0.000 1.206 184 I CA -1.040 60.391 61.300 0.218 0.000 1.420 184 I CB 0.666 38.856 38.000 0.316 0.000 1.368 184 I HN 0.118 nan 8.210 nan 0.000 0.556 185 P HA -0.285 nan 4.420 nan 0.000 0.215 185 P C 1.441 178.771 177.300 0.050 0.000 1.163 185 P CA 1.838 64.977 63.100 0.063 0.000 0.894 185 P CB 0.174 31.902 31.700 0.047 0.000 0.791 186 A N -0.933 121.918 122.820 0.052 0.000 1.940 186 A HA -0.176 4.145 4.320 0.000 0.000 0.219 186 A C 2.347 179.953 177.584 0.038 0.000 1.176 186 A CA 2.015 54.080 52.037 0.046 0.000 0.631 186 A CB -1.700 17.315 19.000 0.026 0.000 0.814 186 A HN 0.067 nan 8.150 nan 0.000 0.446 187 V N -0.372 119.537 119.914 -0.008 0.000 2.379 187 V HA -0.179 3.941 4.120 0.000 0.000 0.245 187 V C 3.040 179.071 176.094 -0.104 0.000 1.044 187 V CA 1.730 63.917 62.300 -0.187 0.000 1.036 187 V CB -1.221 30.418 31.823 -0.307 0.000 0.664 187 V HN 0.610 nan 8.190 nan 0.000 0.453 188 A N 0.715 123.518 122.820 -0.028 0.000 1.908 188 A HA -0.249 4.071 4.320 0.000 0.000 0.218 188 A C 2.054 179.630 177.584 -0.014 0.000 1.181 188 A CA 2.180 54.207 52.037 -0.018 0.000 0.627 188 A CB -0.722 18.286 19.000 0.012 0.000 0.818 188 A HN 0.590 nan 8.150 nan 0.000 0.445 189 N N -0.996 117.718 118.700 0.023 0.000 2.120 189 N HA -0.177 4.563 4.740 0.000 0.000 0.188 189 N C 1.559 177.115 175.510 0.077 0.000 1.024 189 N CA 1.417 54.494 53.050 0.045 0.000 0.852 189 N CB -0.533 37.994 38.487 0.068 0.000 1.003 189 N HN 0.843 nan 8.380 nan 0.000 0.424 190 W N 1.685 122.926 121.300 -0.098 0.000 2.407 190 W HA -0.006 4.654 4.660 0.000 0.000 0.305 190 W C 1.667 178.129 176.519 -0.096 0.000 1.196 190 W CA 0.574 57.861 57.345 -0.096 0.000 1.311 190 W CB -0.285 29.081 29.460 -0.157 0.000 1.135 190 W HN -0.041 nan 8.180 nan 0.000 0.514 191 I N 1.315 121.722 120.570 -0.271 0.000 2.264 191 I HA -0.364 3.806 4.170 0.000 0.000 0.248 191 I C 2.445 178.389 176.117 -0.289 0.000 1.111 191 I CA 1.770 62.881 61.300 -0.315 0.000 1.382 191 I CB -0.561 37.346 38.000 -0.156 0.000 1.060 191 I HN -0.081 nan 8.210 nan 0.000 0.418 192 K N 1.713 121.994 120.400 -0.197 0.000 2.025 192 K HA -0.172 4.148 4.320 0.000 0.000 0.207 192 K C 2.149 178.634 176.600 -0.192 0.000 1.049 192 K CA 1.519 57.716 56.287 -0.151 0.000 0.933 192 K CB -0.118 32.332 32.500 -0.083 0.000 0.714 192 K HN 0.361 nan 8.250 nan 0.000 0.438 193 R N 0.845 121.208 120.500 -0.228 0.000 2.210 193 R HA 0.063 4.403 4.340 0.000 0.000 0.203 193 R C 0.461 176.532 176.300 -0.382 0.000 1.010 193 R CA -0.097 55.872 56.100 -0.220 0.000 1.008 193 R CB -0.538 29.708 30.300 -0.089 0.000 0.923 193 R HN 0.066 nan 8.270 nan 0.000 0.469 194 R N 1.853 121.894 120.500 -0.765 0.000 2.734 194 R HA 0.198 4.538 4.340 0.000 0.000 0.266 194 R C -2.274 173.774 176.300 -0.420 0.000 1.044 194 R CA -1.571 53.954 56.100 -0.958 0.000 1.128 194 R CB -0.519 28.875 30.300 -1.510 0.000 1.010 194 R HN -0.088 nan 8.270 nan 0.000 0.461 195 P HA -0.055 nan 4.420 nan 0.000 0.264 195 P C -0.952 176.279 177.300 -0.117 0.000 1.193 195 P CA 0.373 63.403 63.100 -0.116 0.000 0.763 195 P CB 0.533 32.217 31.700 -0.028 0.000 0.810 196 Q N 2.341 122.081 119.800 -0.100 0.000 2.406 196 Q HA 0.251 4.591 4.340 0.000 0.000 0.242 196 Q C 0.384 176.347 176.000 -0.062 0.000 1.036 196 Q CA 0.110 55.859 55.803 -0.090 0.000 0.904 196 Q CB 0.408 29.092 28.738 -0.089 0.000 1.244 196 Q HN 0.476 nan 8.270 nan 0.000 0.478 197 T N -2.117 112.406 114.554 -0.052 0.000 2.930 197 T HA 0.379 4.729 4.350 0.000 0.000 0.290 197 T C 0.959 175.626 174.700 -0.054 0.000 1.052 197 T CA -0.933 61.143 62.100 -0.041 0.000 1.017 197 T CB 2.341 71.199 68.868 -0.017 0.000 1.137 197 T HN 0.425 nan 8.240 nan 0.000 0.511 198 K N 0.022 120.386 120.400 -0.059 0.000 2.026 198 K HA 0.071 4.391 4.320 0.000 0.000 0.208 198 K C 0.401 176.943 176.600 -0.097 0.000 1.048 198 K CA 0.994 57.229 56.287 -0.087 0.000 0.929 198 K CB -0.184 32.268 32.500 -0.079 0.000 0.713 198 K HN 0.607 nan 8.250 nan 0.000 0.439 199 L N 0.000 121.189 121.223 -0.057 0.000 2.949 199 L HA 0.000 4.340 4.340 0.000 0.000 0.249 199 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 199 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502