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 3f7b_1_B DATA FIRST_RESID 5 DATA SEQUENCE WCYEVQLVPV KWXXXGGNcQ KDRQSPINIV TTKAKVDKKL GRFFFGYDKK DATA SEQUENCE QTWTVQNNGH SVMMLLENXX XKASISGGGL PAPYQAKQLH LHWSDLPYKG DATA SEQUENCE SEHSLDGEHF AMEMHIVHEK EXXXXXXXXX XXPEDEIAVL AFLVEATQVN DATA SEQUENCE EGFQPLVEAL SNIPKPEMST TMAESSLLDL LPEKRHYFRY LGSLTTPTcD DATA SEQUENCE EKVVWTVFRE PIQLHREQIL AFQKLYYDKX XEQTVSMKDN VRPLQQLGQR DATA SEQUENCE TVIKS 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.482 176.519 -0.062 0.000 1.175 5 W CA 0.000 57.265 57.345 -0.133 0.000 1.226 5 W CB 0.000 29.150 29.460 -0.517 0.000 1.126 6 C N 0.226 119.734 119.300 0.347 0.000 3.318 6 C HA 0.786 5.244 4.460 -0.004 0.000 0.322 6 C C -1.085 174.096 174.990 0.318 0.000 1.398 6 C CA -0.831 58.238 59.018 0.085 0.000 1.339 6 C CB 1.329 29.064 27.740 -0.010 0.000 1.668 6 C HN 0.696 nan 8.230 nan 0.000 0.462 7 Y N 1.016 121.492 120.300 0.293 0.000 2.316 7 Y HA 0.379 4.926 4.550 -0.004 0.000 0.324 7 Y C 1.796 177.754 175.900 0.095 0.000 1.267 7 Y CA 0.248 58.511 58.100 0.272 0.000 1.311 7 Y CB 0.674 39.273 38.460 0.231 0.000 1.267 7 Y HN 0.841 nan 8.280 nan 0.000 0.516 8 E N 0.506 120.849 120.200 0.239 0.000 2.065 8 E HA -0.249 4.099 4.350 -0.004 0.000 0.201 8 E C 2.092 178.743 176.600 0.084 0.000 1.016 8 E CA 2.050 58.510 56.400 0.100 0.000 0.818 8 E CB -0.281 29.448 29.700 0.049 0.000 0.749 8 E HN 0.552 nan 8.360 nan 0.000 0.453 9 V N 1.210 121.187 119.914 0.104 0.000 2.439 9 V HA -0.357 3.761 4.120 -0.004 0.000 0.253 9 V C 2.100 178.216 176.094 0.035 0.000 1.074 9 V CA 2.505 64.853 62.300 0.081 0.000 1.076 9 V CB -0.359 31.540 31.823 0.126 0.000 0.664 9 V HN 0.427 nan 8.190 nan 0.000 0.461 10 Q N -0.474 119.307 119.800 -0.033 0.000 2.205 10 Q HA 0.104 4.442 4.340 -0.004 0.000 0.193 10 Q C 1.003 176.972 176.000 -0.053 0.000 0.995 10 Q CA -0.075 55.656 55.803 -0.121 0.000 0.842 10 Q CB -0.663 27.816 28.738 -0.432 0.000 0.941 10 Q HN 0.459 nan 8.270 nan 0.000 0.515 11 L N 4.424 125.746 121.223 0.166 0.000 2.927 11 L HA -0.097 4.241 4.340 -0.004 0.000 0.292 11 L C 0.483 177.574 176.870 0.368 0.000 1.088 11 L CA -0.284 54.707 54.840 0.252 0.000 0.969 11 L CB -0.559 41.690 42.059 0.317 0.000 1.399 11 L HN 0.299 nan 8.230 nan 0.000 0.458 12 V N 2.774 122.801 119.914 0.188 0.000 3.237 12 V HA 0.115 4.233 4.120 -0.004 0.000 0.305 12 V C -1.417 174.529 176.094 -0.247 0.000 1.096 12 V CA -1.127 61.217 62.300 0.073 0.000 1.130 12 V CB 0.362 32.184 31.823 -0.002 0.000 1.048 12 V HN 0.471 nan 8.190 nan 0.000 0.484 13 P HA -0.132 nan 4.420 nan 0.000 0.215 13 P C 1.773 178.570 177.300 -0.838 0.000 1.153 13 P CA 2.156 64.220 63.100 -1.726 0.000 0.853 13 P CB -0.287 30.649 31.700 -1.273 0.000 0.788 14 V N -2.614 117.051 119.914 -0.415 0.000 2.688 14 V HA -0.152 3.965 4.120 -0.004 0.000 0.256 14 V C 1.672 177.693 176.094 -0.121 0.000 1.084 14 V CA 1.735 63.903 62.300 -0.220 0.000 1.103 14 V CB -1.224 30.517 31.823 -0.135 0.000 0.688 14 V HN 0.038 nan 8.190 nan 0.000 0.480 15 K N -1.280 119.066 120.400 -0.090 0.000 2.374 15 K HA 0.119 4.436 4.320 -0.004 0.000 0.196 15 K C 0.542 177.242 176.600 0.168 0.000 1.023 15 K CA -0.389 55.920 56.287 0.037 0.000 1.103 15 K CB 0.016 32.551 32.500 0.060 0.000 0.848 15 K HN 0.568 nan 8.250 nan 0.000 0.528 21 G N 0.598 109.401 108.800 0.006 0.000 2.611 21 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.301 21 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.301 21 G C 0.723 175.626 174.900 0.006 0.000 1.233 21 G CA 0.918 46.011 45.100 -0.012 0.000 0.993 21 G HN 1.198 nan 8.290 nan 0.000 0.553 22 N N 0.231 118.931 118.700 0.000 0.000 2.322 22 N HA 0.046 4.784 4.740 -0.004 0.000 0.194 22 N C 1.629 177.161 175.510 0.037 0.000 1.126 22 N CA 0.924 53.984 53.050 0.018 0.000 0.845 22 N CB -0.223 38.273 38.487 0.015 0.000 0.976 22 N HN 0.478 nan 8.380 nan 0.000 0.475 23 c N 0.564 119.197 118.600 0.054 0.000 2.491 23 c HA 0.075 4.643 4.570 -0.004 0.000 0.277 23 c C 1.919 176.056 174.090 0.078 0.000 1.455 23 c CA 0.288 56.681 56.329 0.106 0.000 1.758 23 c CB -0.544 42.100 42.510 0.224 0.000 1.745 23 c HN 0.358 nan 8.230 nan 0.000 0.558 24 Q N 0.355 120.186 119.800 0.052 0.000 2.247 24 Q HA 0.207 4.545 4.340 -0.004 0.000 0.211 24 Q C 0.888 176.902 176.000 0.023 0.000 0.861 24 Q CA 0.318 56.140 55.803 0.030 0.000 0.949 24 Q CB 0.222 28.977 28.738 0.028 0.000 1.115 24 Q HN 0.668 nan 8.270 nan 0.000 0.507 25 K N 0.459 120.877 120.400 0.030 0.000 2.679 25 K HA 0.097 4.415 4.320 -0.004 0.000 0.280 25 K C 0.291 176.907 176.600 0.027 0.000 1.040 25 K CA -0.063 56.240 56.287 0.028 0.000 1.002 25 K CB 0.400 32.919 32.500 0.032 0.000 1.276 25 K HN -0.124 nan 8.250 nan 0.000 0.492 26 D N 0.212 120.631 120.400 0.031 0.000 2.469 26 D HA 0.066 4.704 4.640 -0.004 0.000 0.215 26 D C -0.115 176.210 176.300 0.041 0.000 1.154 26 D CA 0.268 54.285 54.000 0.027 0.000 0.832 26 D CB 0.589 41.401 40.800 0.020 0.000 1.008 26 D HN 0.233 nan 8.370 nan 0.000 0.506 27 R N 1.153 121.688 120.500 0.059 0.000 3.135 27 R HA 0.203 4.541 4.340 -0.004 0.000 0.343 27 R C 0.093 176.465 176.300 0.120 0.000 1.227 27 R CA -0.360 55.794 56.100 0.091 0.000 1.227 27 R CB 0.815 31.173 30.300 0.096 0.000 1.436 27 R HN -0.062 nan 8.270 nan 0.000 0.595 28 Q N 0.374 120.228 119.800 0.092 0.000 2.256 28 Q HA 0.400 4.737 4.340 -0.004 0.000 0.232 28 Q C -0.116 175.942 176.000 0.097 0.000 0.965 28 Q CA -0.053 55.806 55.803 0.094 0.000 0.908 28 Q CB 2.007 30.775 28.738 0.051 0.000 1.209 28 Q HN 0.091 nan 8.270 nan 0.000 0.489 29 S N 1.413 117.161 115.700 0.079 0.000 2.599 29 S HA 0.653 5.121 4.470 -0.004 0.000 0.294 29 S C -2.393 172.121 174.600 -0.143 0.000 1.094 29 S CA -1.155 57.011 58.200 -0.058 0.000 0.931 29 S CB 2.006 65.147 63.200 -0.099 0.000 1.093 29 S HN 0.428 nan 8.310 nan 0.000 0.488 30 P HA 0.529 nan 4.420 nan 0.000 0.277 30 P C -0.850 176.179 177.300 -0.451 0.000 1.271 30 P CA -0.565 62.093 63.100 -0.737 0.000 0.795 30 P CB 0.379 31.505 31.700 -0.957 0.000 1.101 31 I N -3.766 116.533 120.570 -0.452 0.000 3.174 31 I HA 0.603 4.770 4.170 -0.004 0.000 0.313 31 I C -0.807 175.169 176.117 -0.235 0.000 1.155 31 I CA -1.403 59.716 61.300 -0.302 0.000 0.977 31 I CB 2.143 39.895 38.000 -0.413 0.000 1.248 31 I HN 0.098 nan 8.210 nan 0.000 0.453 32 N N 2.295 120.873 118.700 -0.203 0.000 2.479 32 N HA 0.514 5.251 4.740 -0.004 0.000 0.285 32 N C -1.340 174.040 175.510 -0.215 0.000 1.075 32 N CA -0.423 52.520 53.050 -0.179 0.000 0.967 32 N CB 1.119 39.529 38.487 -0.128 0.000 1.137 32 N HN 0.653 nan 8.380 nan 0.000 0.472 33 I N 3.381 123.805 120.570 -0.243 0.000 2.328 33 I HA 0.195 4.363 4.170 -0.004 0.000 0.287 33 I C -0.412 175.528 176.117 -0.295 0.000 1.012 33 I CA -1.080 60.020 61.300 -0.333 0.000 1.195 33 I CB 1.407 39.085 38.000 -0.537 0.000 1.350 33 I HN 0.280 nan 8.210 nan 0.000 0.464 34 V N 6.144 125.930 119.914 -0.214 0.000 2.397 34 V HA -0.025 4.092 4.120 -0.004 0.000 0.262 34 V C 1.551 177.550 176.094 -0.159 0.000 1.047 34 V CA 0.196 62.405 62.300 -0.153 0.000 1.003 34 V CB 0.521 32.285 31.823 -0.099 0.000 1.037 34 V HN 0.941 nan 8.190 nan 0.000 0.480 35 T N 0.991 115.445 114.554 -0.167 0.000 2.788 35 T HA -0.196 4.152 4.350 -0.004 0.000 0.268 35 T C 1.739 176.461 174.700 0.038 0.000 1.044 35 T CA 1.681 63.718 62.100 -0.106 0.000 1.139 35 T CB -0.411 68.439 68.868 -0.030 0.000 0.867 35 T HN 0.735 nan 8.240 nan 0.000 0.454 36 T N -1.050 113.507 114.554 0.006 0.000 3.113 36 T HA 0.230 4.577 4.350 -0.004 0.000 0.256 36 T C 1.625 176.332 174.700 0.012 0.000 1.131 36 T CA 0.210 62.322 62.100 0.019 0.000 1.074 36 T CB -0.292 68.580 68.868 0.006 0.000 0.944 36 T HN 0.424 nan 8.240 nan 0.000 0.516 37 K N 0.938 121.337 120.400 -0.002 0.000 2.374 37 K HA 0.457 4.775 4.320 -0.004 0.000 0.196 37 K C 0.643 177.252 176.600 0.015 0.000 1.023 37 K CA -0.107 56.178 56.287 -0.003 0.000 1.103 37 K CB 0.423 32.909 32.500 -0.023 0.000 0.848 37 K HN 0.397 nan 8.250 nan 0.000 0.528 38 A N 2.374 125.222 122.820 0.047 0.000 2.302 38 A HA 0.161 4.479 4.320 -0.004 0.000 0.295 38 A C -0.288 177.342 177.584 0.077 0.000 1.235 38 A CA -0.351 51.742 52.037 0.094 0.000 0.876 38 A CB 0.185 19.319 19.000 0.224 0.000 1.133 38 A HN 0.047 nan 8.150 nan 0.000 0.533 39 K N 2.014 122.441 120.400 0.046 0.000 2.326 39 K HA 0.249 4.567 4.320 -0.004 0.000 0.275 39 K C -0.217 176.384 176.600 0.002 0.000 1.018 39 K CA -0.392 55.907 56.287 0.021 0.000 0.962 39 K CB 1.086 33.593 32.500 0.012 0.000 0.953 39 K HN 0.445 nan 8.250 nan 0.000 0.475 40 V N 2.805 122.710 119.914 -0.016 0.000 2.540 40 V HA -0.067 4.051 4.120 -0.004 0.000 0.297 40 V C 0.380 176.443 176.094 -0.051 0.000 1.024 40 V CA 0.242 62.512 62.300 -0.050 0.000 1.105 40 V CB 0.387 32.182 31.823 -0.045 0.000 0.938 40 V HN 0.703 nan 8.190 nan 0.000 0.482 41 D N 4.510 124.864 120.400 -0.078 0.000 2.481 41 D HA 0.276 4.914 4.640 -0.004 0.000 0.246 41 D C 0.646 176.893 176.300 -0.089 0.000 1.109 41 D CA -0.679 53.281 54.000 -0.067 0.000 0.845 41 D CB 1.706 42.474 40.800 -0.054 0.000 1.160 41 D HN 0.281 nan 8.370 nan 0.000 0.534 42 K N 2.520 122.879 120.400 -0.068 0.000 2.288 42 K HA -0.006 4.312 4.320 -0.004 0.000 0.201 42 K C 1.389 177.946 176.600 -0.070 0.000 1.048 42 K CA 0.385 56.629 56.287 -0.071 0.000 0.956 42 K CB 0.219 32.690 32.500 -0.049 0.000 0.746 42 K HN 0.468 nan 8.250 nan 0.000 0.461 43 K N 0.663 121.026 120.400 -0.061 0.000 2.281 43 K HA -0.048 4.270 4.320 -0.004 0.000 0.203 43 K C 0.570 177.120 176.600 -0.082 0.000 1.046 43 K CA 0.575 56.826 56.287 -0.059 0.000 0.938 43 K CB -0.114 32.359 32.500 -0.045 0.000 0.737 43 K HN 0.100 nan 8.250 nan 0.000 0.458 44 L N 1.797 122.956 121.223 -0.106 0.000 2.375 44 L HA 0.143 4.481 4.340 -0.004 0.000 0.276 44 L C 0.748 177.538 176.870 -0.132 0.000 1.162 44 L CA -0.779 53.989 54.840 -0.120 0.000 0.991 44 L CB 0.223 42.167 42.059 -0.193 0.000 1.315 44 L HN 0.058 nan 8.230 nan 0.000 0.431 45 G N 2.197 110.920 108.800 -0.129 0.000 2.557 45 G HA2 0.484 4.442 3.960 -0.004 0.000 0.302 45 G HA3 0.484 4.442 3.960 -0.004 0.000 0.302 45 G C -0.126 174.658 174.900 -0.194 0.000 1.311 45 G CA -0.900 44.117 45.100 -0.138 0.000 1.030 45 G HN 0.685 nan 8.290 nan 0.000 0.509 46 R N -1.500 118.862 120.500 -0.229 0.000 2.756 46 R HA 0.188 4.526 4.340 -0.004 0.000 0.264 46 R C -0.961 174.948 176.300 -0.652 0.000 1.026 46 R CA -0.164 55.748 56.100 -0.313 0.000 1.121 46 R CB 0.270 30.390 30.300 -0.300 0.000 0.999 46 R HN 0.206 nan 8.270 nan 0.000 0.449 47 F N 0.970 120.607 119.950 -0.521 0.000 2.389 47 F HA 0.319 4.844 4.527 -0.004 0.000 0.337 47 F C -0.049 175.171 175.800 -0.966 0.000 1.112 47 F CA -0.122 57.450 58.000 -0.712 0.000 1.192 47 F CB 0.783 39.346 39.000 -0.728 0.000 1.185 47 F HN 0.315 nan 8.300 nan 0.000 0.552 48 F N 2.363 122.124 119.950 -0.316 0.000 2.480 48 F HA 0.551 5.076 4.527 -0.004 0.000 0.329 48 F C -0.529 174.983 175.800 -0.481 0.000 1.091 48 F CA -0.908 56.929 58.000 -0.271 0.000 0.972 48 F CB 1.065 40.012 39.000 -0.089 0.000 1.150 48 F HN 0.169 nan 8.300 nan 0.000 0.467 49 F N -0.630 119.404 119.950 0.141 0.000 2.671 49 F HA 0.573 5.098 4.527 -0.004 0.000 0.373 49 F C 1.465 177.361 175.800 0.160 0.000 1.122 49 F CA -0.634 57.359 58.000 -0.011 0.000 1.082 49 F CB 0.573 39.377 39.000 -0.326 0.000 1.399 49 F HN 0.616 nan 8.300 nan 0.000 0.509 50 G N -0.471 108.505 108.800 0.294 0.000 2.320 50 G HA2 -0.403 3.554 3.960 -0.004 0.000 0.293 50 G HA3 -0.403 3.554 3.960 -0.004 0.000 0.293 50 G C 0.956 176.025 174.900 0.281 0.000 1.023 50 G CA 1.578 46.827 45.100 0.248 0.000 0.692 50 G HN 0.610 nan 8.290 nan 0.000 0.540 51 Y N 1.131 121.540 120.300 0.181 0.000 2.509 51 Y HA 0.050 4.598 4.550 -0.004 0.000 0.293 51 Y C 2.473 178.420 175.900 0.079 0.000 1.133 51 Y CA 1.312 59.485 58.100 0.122 0.000 1.283 51 Y CB 0.139 38.626 38.460 0.044 0.000 1.001 51 Y HN 0.538 nan 8.280 nan 0.000 0.555 52 D N -0.556 119.969 120.400 0.208 0.000 2.338 52 D HA -0.023 4.615 4.640 -0.004 0.000 0.208 52 D C 0.533 176.882 176.300 0.081 0.000 0.997 52 D CA 0.210 54.284 54.000 0.123 0.000 0.880 52 D CB -0.489 40.374 40.800 0.106 0.000 0.980 52 D HN 0.098 nan 8.370 nan 0.000 0.509 53 K N 0.902 121.350 120.400 0.080 0.000 2.382 53 K HA 0.189 4.506 4.320 -0.004 0.000 0.275 53 K C 0.297 176.887 176.600 -0.017 0.000 1.009 53 K CA -0.752 55.549 56.287 0.022 0.000 0.970 53 K CB 0.765 33.270 32.500 0.007 0.000 0.934 53 K HN -0.042 nan 8.250 nan 0.000 0.479 54 K N 1.916 122.280 120.400 -0.060 0.000 2.205 54 K HA 0.313 4.631 4.320 -0.004 0.000 0.279 54 K C -0.372 176.094 176.600 -0.223 0.000 1.027 54 K CA -0.241 55.986 56.287 -0.100 0.000 0.932 54 K CB 1.497 33.954 32.500 -0.071 0.000 1.032 54 K HN 0.778 nan 8.250 nan 0.000 0.466 55 Q N -0.112 119.468 119.800 -0.366 0.000 2.482 55 Q HA 0.249 4.587 4.340 -0.004 0.000 0.286 55 Q C -1.548 174.067 176.000 -0.642 0.000 1.007 55 Q CA -0.587 54.825 55.803 -0.652 0.000 0.801 55 Q CB 1.843 29.819 28.738 -1.270 0.000 1.455 55 Q HN 0.621 nan 8.270 nan 0.000 0.398 56 T N -0.709 113.530 114.554 -0.525 0.000 2.781 56 T HA 0.606 4.954 4.350 -0.004 0.000 0.305 56 T C -0.961 173.576 174.700 -0.271 0.000 1.001 56 T CA -0.417 61.500 62.100 -0.305 0.000 0.950 56 T CB -0.024 68.746 68.868 -0.163 0.000 0.955 56 T HN 0.391 nan 8.240 nan 0.000 0.471 57 W N 1.817 123.085 121.300 -0.053 0.000 2.381 57 W HA 0.463 5.121 4.660 -0.003 0.000 0.329 57 W C 0.505 177.001 176.519 -0.037 0.000 1.157 57 W CA -0.933 56.382 57.345 -0.050 0.000 1.240 57 W CB 1.094 30.513 29.460 -0.067 0.000 1.199 57 W HN 0.444 nan 8.180 nan 0.000 0.579 58 T N 2.507 117.204 114.554 0.238 0.000 2.832 58 T HA 0.309 4.656 4.350 -0.004 0.000 0.296 58 T C -0.681 174.090 174.700 0.119 0.000 0.968 58 T CA -0.335 61.845 62.100 0.133 0.000 1.107 58 T CB 0.945 69.873 68.868 0.099 0.000 0.916 58 T HN 0.300 nan 8.240 nan 0.000 0.517 59 V N 3.951 123.913 119.914 0.080 0.000 2.656 59 V HA 0.667 4.785 4.120 -0.004 0.000 0.307 59 V C -0.969 175.158 176.094 0.054 0.000 1.051 59 V CA -0.624 61.712 62.300 0.059 0.000 0.893 59 V CB 1.890 33.736 31.823 0.038 0.000 0.999 59 V HN 0.933 nan 8.190 nan 0.000 0.426 60 Q N 4.500 124.340 119.800 0.065 0.000 2.372 60 Q HA 0.427 4.765 4.340 -0.004 0.000 0.273 60 Q C -1.262 174.786 176.000 0.081 0.000 1.078 60 Q CA -0.793 55.048 55.803 0.064 0.000 0.806 60 Q CB 1.908 30.683 28.738 0.063 0.000 1.332 60 Q HN 0.845 nan 8.270 nan 0.000 0.435 61 N N 2.432 121.175 118.700 0.071 0.000 2.408 61 N HA 0.046 4.783 4.740 -0.004 0.000 0.257 61 N C -0.553 174.998 175.510 0.069 0.000 1.064 61 N CA -0.050 53.052 53.050 0.086 0.000 0.952 61 N CB 0.687 39.218 38.487 0.073 0.000 1.093 61 N HN 0.716 nan 8.380 nan 0.000 0.490 62 N N 3.097 121.845 118.700 0.081 0.000 2.251 62 N HA 0.174 4.912 4.740 -0.004 0.000 0.217 62 N C 1.010 176.482 175.510 -0.063 0.000 1.124 62 N CA 0.173 53.254 53.050 0.051 0.000 0.843 62 N CB -0.024 38.532 38.487 0.114 0.000 1.024 62 N HN 0.704 nan 8.380 nan 0.000 0.501 63 G N 0.195 108.946 108.800 -0.081 0.000 2.253 63 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.251 63 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.251 63 G C 0.644 175.378 174.900 -0.278 0.000 0.998 63 G CA 0.538 45.496 45.100 -0.237 0.000 0.621 63 G HN 0.567 nan 8.290 nan 0.000 0.524 64 H N -0.827 118.324 119.070 0.134 0.000 3.457 64 H HA 0.514 5.068 4.556 -0.004 0.000 0.255 64 H C 0.974 176.397 175.328 0.158 0.000 1.082 64 H CA 1.074 57.265 56.048 0.239 0.000 1.189 64 H CB 1.248 31.134 29.762 0.207 0.000 1.511 64 H HN 0.545 nan 8.280 nan 0.000 0.527 65 S N -0.029 115.797 115.700 0.210 0.000 2.669 65 S HA 0.349 4.817 4.470 -0.004 0.000 0.266 65 S C -1.849 172.945 174.600 0.323 0.000 1.149 65 S CA -0.408 57.920 58.200 0.214 0.000 0.842 65 S CB 1.295 64.564 63.200 0.114 0.000 1.160 65 S HN -0.012 nan 8.310 nan 0.000 0.487 66 V N 3.049 123.229 119.914 0.443 0.000 2.459 66 V HA 0.811 4.928 4.120 -0.004 0.000 0.295 66 V C -0.681 175.579 176.094 0.277 0.000 1.029 66 V CA -0.533 61.947 62.300 0.300 0.000 0.874 66 V CB 1.342 33.322 31.823 0.261 0.000 0.985 66 V HN 0.895 nan 8.190 nan 0.000 0.438 67 M N 8.638 128.353 119.600 0.193 0.000 2.259 67 M HA 0.556 5.034 4.480 -0.004 0.000 0.304 67 M C -0.823 175.532 176.300 0.091 0.000 1.019 67 M CA -0.788 54.617 55.300 0.176 0.000 0.922 67 M CB 1.772 34.473 32.600 0.168 0.000 1.600 67 M HN 0.881 nan 8.290 nan 0.000 0.433 68 M N 5.736 125.354 119.600 0.030 0.000 2.157 68 M HA 0.457 4.935 4.480 -0.004 0.000 0.354 68 M C -1.917 174.338 176.300 -0.074 0.000 1.170 68 M CA -0.473 54.794 55.300 -0.055 0.000 1.060 68 M CB 0.924 33.412 32.600 -0.186 0.000 1.615 68 M HN 0.631 nan 8.290 nan 0.000 0.460 69 L N 5.801 127.028 121.223 0.006 0.000 2.281 69 L HA 0.240 4.578 4.340 -0.004 0.000 0.285 69 L C 0.472 177.367 176.870 0.042 0.000 1.074 69 L CA -0.216 54.645 54.840 0.035 0.000 0.817 69 L CB 1.131 43.242 42.059 0.086 0.000 1.168 69 L HN 0.996 nan 8.230 nan 0.000 0.434 70 L N 2.057 123.255 121.223 -0.042 0.000 2.513 70 L HA 0.112 4.450 4.340 -0.004 0.000 0.222 70 L C 0.568 177.531 176.870 0.155 0.000 1.096 70 L CA 0.126 54.931 54.840 -0.058 0.000 0.857 70 L CB -0.030 41.860 42.059 -0.281 0.000 1.026 70 L HN 0.676 nan 8.230 nan 0.000 0.469 71 E N 1.137 121.396 120.200 0.099 0.000 2.389 71 E HA -0.210 4.138 4.350 -0.004 0.000 0.243 71 E C -0.511 176.144 176.600 0.092 0.000 1.154 71 E CA 0.173 56.634 56.400 0.102 0.000 0.723 71 E CB -1.458 28.318 29.700 0.127 0.000 1.261 71 E HN 0.561 nan 8.360 nan 0.000 0.390 77 A N 0.425 123.339 122.820 0.157 0.000 2.610 77 A HA 0.845 5.163 4.320 -0.004 0.000 0.291 77 A C -1.212 176.549 177.584 0.295 0.000 1.086 77 A CA -0.186 51.976 52.037 0.209 0.000 0.677 77 A CB 1.496 20.535 19.000 0.066 0.000 1.278 77 A HN 0.156 nan 8.150 nan 0.000 0.414 78 S N -0.862 115.103 115.700 0.442 0.000 2.643 78 S HA 0.835 5.302 4.470 -0.004 0.000 0.270 78 S C -0.900 173.944 174.600 0.407 0.000 1.166 78 S CA -0.086 58.368 58.200 0.424 0.000 0.815 78 S CB 0.869 64.227 63.200 0.264 0.000 1.139 78 S HN 2.124 nan 8.310 nan 0.000 0.472 79 I N -1.194 119.518 120.570 0.236 0.000 2.894 79 I HA 0.921 5.089 4.170 -0.004 0.000 0.302 79 I C -0.601 175.553 176.117 0.062 0.000 1.188 79 I CA -0.783 60.512 61.300 -0.008 0.000 1.014 79 I CB 2.104 39.937 38.000 -0.278 0.000 1.242 79 I HN 1.028 nan 8.210 nan 0.000 0.430 80 S N 2.280 118.003 115.700 0.039 0.000 2.819 80 S HA 0.999 5.467 4.470 -0.004 0.000 0.299 80 S C 0.104 174.710 174.600 0.010 0.000 1.192 80 S CA -0.270 57.976 58.200 0.076 0.000 0.847 80 S CB 0.947 64.215 63.200 0.112 0.000 1.224 80 S HN 2.397 nan 8.310 nan 0.000 0.537 81 G N 0.044 108.836 108.800 -0.012 0.000 2.593 81 G HA2 0.308 4.266 3.960 -0.004 0.000 0.237 81 G HA3 0.308 4.266 3.960 -0.004 0.000 0.237 81 G C 1.037 175.554 174.900 -0.638 0.000 1.312 81 G CA 0.849 45.828 45.100 -0.203 0.000 0.896 81 G HN 2.618 nan 8.290 nan 0.000 0.574 82 G N -1.295 106.880 108.800 -1.043 0.000 2.168 82 G HA2 0.330 4.287 3.960 -0.004 0.000 0.257 82 G HA3 0.330 4.287 3.960 -0.004 0.000 0.257 82 G C 2.010 176.462 174.900 -0.748 0.000 0.997 82 G CA 1.007 45.022 45.100 -1.809 0.000 0.708 82 G HN 3.074 nan 8.290 nan 0.000 0.520 83 G N -1.536 107.022 108.800 -0.402 0.000 2.168 83 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.263 83 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.263 83 G C 0.540 175.346 174.900 -0.157 0.000 0.977 83 G CA 0.675 45.655 45.100 -0.199 0.000 0.659 83 G HN 1.406 nan 8.290 nan 0.000 0.533 84 L N 0.871 121.972 121.223 -0.203 0.000 2.461 84 L HA 0.252 4.590 4.340 -0.004 0.000 0.272 84 L C 0.112 176.998 176.870 0.025 0.000 1.197 84 L CA -1.066 53.728 54.840 -0.077 0.000 0.836 84 L CB 0.487 42.491 42.059 -0.091 0.000 1.105 84 L HN 0.023 nan 8.230 nan 0.000 0.477 85 P HA 0.118 nan 4.420 nan 0.000 0.245 85 P C -0.200 177.142 177.300 0.069 0.000 1.212 85 P CA 0.488 63.630 63.100 0.070 0.000 0.774 85 P CB 0.604 32.345 31.700 0.069 0.000 0.999 86 A N -0.566 122.329 122.820 0.126 0.000 2.544 86 A HA 0.618 4.936 4.320 -0.004 0.000 0.291 86 A C -3.242 174.418 177.584 0.126 0.000 1.055 86 A CA -1.153 50.913 52.037 0.049 0.000 0.651 86 A CB 0.333 19.288 19.000 -0.074 0.000 1.296 86 A HN -0.220 nan 8.150 nan 0.000 0.431 87 P HA 0.605 nan 4.420 nan 0.000 0.276 87 P C -1.432 175.946 177.300 0.129 0.000 1.252 87 P CA 0.092 63.277 63.100 0.141 0.000 0.802 87 P CB 0.215 31.963 31.700 0.079 0.000 1.035 88 Y N -0.592 119.741 120.300 0.056 0.000 2.421 88 Y HA 0.262 4.810 4.550 -0.004 0.000 0.339 88 Y C 0.333 176.340 175.900 0.178 0.000 0.996 88 Y CA -0.609 57.543 58.100 0.088 0.000 1.046 88 Y CB 2.053 40.545 38.460 0.053 0.000 1.226 88 Y HN 0.300 nan 8.280 nan 0.000 0.445 89 Q N 2.073 122.032 119.800 0.266 0.000 2.235 89 Q HA 0.791 5.129 4.340 -0.004 0.000 0.250 89 Q C -0.499 175.649 176.000 0.247 0.000 0.909 89 Q CA -1.079 54.880 55.803 0.260 0.000 0.910 89 Q CB 1.922 30.748 28.738 0.147 0.000 1.223 89 Q HN 0.756 nan 8.270 nan 0.000 0.432 90 A N 2.979 125.902 122.820 0.171 0.000 2.545 90 A HA 0.052 4.370 4.320 -0.004 0.000 0.253 90 A C 0.372 177.883 177.584 -0.121 0.000 1.074 90 A CA -0.235 51.678 52.037 -0.206 0.000 0.760 90 A CB 0.183 19.059 19.000 -0.207 0.000 1.005 90 A HN 0.755 nan 8.150 nan 0.000 0.506 91 K N 0.823 121.129 120.400 -0.157 0.000 2.216 91 K HA 0.114 4.432 4.320 -0.004 0.000 0.207 91 K C 0.566 177.122 176.600 -0.073 0.000 1.041 91 K CA 1.340 57.592 56.287 -0.059 0.000 0.966 91 K CB 0.007 32.503 32.500 -0.006 0.000 0.955 91 K HN 1.000 nan 8.250 nan 0.000 0.468 92 Q N -0.622 119.117 119.800 -0.101 0.000 2.633 92 Q HA 0.568 4.906 4.340 -0.004 0.000 0.289 92 Q C -1.471 174.477 176.000 -0.088 0.000 0.940 92 Q CA -0.795 54.970 55.803 -0.064 0.000 0.785 92 Q CB 1.792 30.568 28.738 0.064 0.000 1.467 92 Q HN 0.053 nan 8.270 nan 0.000 0.401 93 L N 2.002 123.170 121.223 -0.091 0.000 2.386 93 L HA 0.712 5.050 4.340 -0.004 0.000 0.271 93 L C -1.270 175.616 176.870 0.027 0.000 0.993 93 L CA -0.320 54.458 54.840 -0.103 0.000 0.819 93 L CB 1.731 43.669 42.059 -0.201 0.000 1.294 93 L HN 0.965 nan 8.230 nan 0.000 0.414 94 H N 3.069 122.211 119.070 0.121 0.000 2.942 94 H HA 0.675 5.229 4.556 -0.004 0.000 0.316 94 H C -1.947 173.468 175.328 0.145 0.000 1.323 94 H CA -1.055 55.078 56.048 0.141 0.000 1.144 94 H CB 1.890 31.738 29.762 0.144 0.000 1.866 94 H HN 0.513 nan 8.280 nan 0.000 0.545 95 L N 0.671 122.114 121.223 0.366 0.000 2.376 95 L HA 0.403 4.741 4.340 -0.004 0.000 0.258 95 L C -0.525 176.454 176.870 0.181 0.000 1.013 95 L CA -0.638 54.366 54.840 0.274 0.000 0.822 95 L CB 2.337 44.513 42.059 0.196 0.000 1.388 95 L HN 0.622 nan 8.230 nan 0.000 0.413 96 H N -0.017 119.213 119.070 0.267 0.000 2.622 96 H HA 0.657 5.211 4.556 -0.004 0.000 0.363 96 H C -1.445 173.995 175.328 0.188 0.000 1.151 96 H CA -0.550 55.519 56.048 0.034 0.000 1.184 96 H CB 2.359 32.106 29.762 -0.024 0.000 1.643 96 H HN 0.748 nan 8.280 nan 0.000 0.531 97 W N 0.743 122.062 121.300 0.032 0.000 2.929 97 W HA 0.520 5.178 4.660 -0.004 0.000 0.363 97 W C -1.570 174.940 176.519 -0.015 0.000 1.168 97 W CA -0.747 56.578 57.345 -0.033 0.000 1.163 97 W CB 0.728 30.109 29.460 -0.132 0.000 1.455 97 W HN 0.563 nan 8.180 nan 0.000 0.568 98 S N -0.783 115.096 115.700 0.298 0.000 2.851 98 S HA 0.429 4.896 4.470 -0.004 0.000 0.313 98 S C -0.381 174.384 174.600 0.275 0.000 1.163 98 S CA 0.144 58.456 58.200 0.186 0.000 0.850 98 S CB 1.037 64.286 63.200 0.082 0.000 1.245 98 S HN 0.705 nan 8.310 nan 0.000 0.558 99 D N 0.345 120.838 120.400 0.156 0.000 2.398 99 D HA 0.238 4.876 4.640 -0.004 0.000 0.210 99 D C 0.200 176.526 176.300 0.043 0.000 1.094 99 D CA 0.106 54.169 54.000 0.106 0.000 0.839 99 D CB -0.179 40.678 40.800 0.095 0.000 0.963 99 D HN 0.322 nan 8.370 nan 0.000 0.506 100 L N 1.002 122.242 121.223 0.028 0.000 2.334 100 L HA 0.353 4.691 4.340 -0.004 0.000 0.276 100 L C -1.567 175.239 176.870 -0.107 0.000 1.014 100 L CA -2.171 52.658 54.840 -0.019 0.000 0.815 100 L CB 2.277 44.345 42.059 0.015 0.000 1.268 100 L HN -0.324 nan 8.230 nan 0.000 0.428 101 P HA -0.118 nan 4.420 nan 0.000 0.226 101 P C 0.209 177.005 177.300 -0.841 0.000 1.153 101 P CA 1.274 64.001 63.100 -0.622 0.000 0.777 101 P CB 0.056 31.202 31.700 -0.923 0.000 0.794 102 Y N -1.149 119.146 120.300 -0.008 0.000 2.682 102 Y HA 0.320 4.868 4.550 -0.003 0.000 0.251 102 Y C 1.479 177.374 175.900 -0.007 0.000 1.172 102 Y CA -0.230 57.856 58.100 -0.023 0.000 1.186 102 Y CB 0.401 38.816 38.460 -0.076 0.000 1.216 102 Y HN -0.175 nan 8.280 nan 0.000 0.540 103 K N -0.626 119.818 120.400 0.075 0.000 2.501 103 K HA 0.322 4.639 4.320 -0.004 0.000 0.204 103 K C 1.312 177.967 176.600 0.090 0.000 1.067 103 K CA 0.400 56.726 56.287 0.065 0.000 1.060 103 K CB 1.307 33.824 32.500 0.027 0.000 0.873 103 K HN 0.320 nan 8.250 nan 0.000 0.540 104 G N 1.259 110.130 108.800 0.119 0.000 3.044 104 G HA2 -0.045 3.913 3.960 -0.004 0.000 0.223 104 G HA3 -0.045 3.913 3.960 -0.004 0.000 0.223 104 G C 0.470 175.461 174.900 0.152 0.000 1.123 104 G CA -0.003 45.171 45.100 0.125 0.000 0.765 104 G HN 0.203 nan 8.290 nan 0.000 0.546 105 S N -0.465 115.349 115.700 0.191 0.000 2.616 105 S HA 0.437 4.905 4.470 -0.004 0.000 0.277 105 S C 0.580 175.233 174.600 0.089 0.000 1.234 105 S CA -0.465 57.840 58.200 0.176 0.000 1.028 105 S CB 2.397 65.761 63.200 0.274 0.000 0.988 105 S HN 0.214 nan 8.310 nan 0.000 0.522 106 E N 0.724 120.936 120.200 0.020 0.000 2.057 106 E HA 0.007 4.355 4.350 -0.004 0.000 0.190 106 E C 0.219 176.670 176.600 -0.248 0.000 0.969 106 E CA 0.554 56.880 56.400 -0.124 0.000 0.812 106 E CB -0.165 29.414 29.700 -0.201 0.000 0.777 106 E HN 0.700 nan 8.360 nan 0.000 0.455 107 H N 0.662 119.681 119.070 -0.085 0.000 2.546 107 H HA 0.213 4.767 4.556 -0.004 0.000 0.365 107 H C 0.254 175.476 175.328 -0.178 0.000 1.220 107 H CA 0.240 56.199 56.048 -0.148 0.000 1.386 107 H CB 1.351 31.044 29.762 -0.116 0.000 1.510 107 H HN 0.067 nan 8.280 nan 0.000 0.591 108 S N 1.410 117.023 115.700 -0.144 0.000 2.548 108 S HA 0.538 5.006 4.470 -0.004 0.000 0.286 108 S C -0.851 173.698 174.600 -0.086 0.000 1.098 108 S CA -1.071 56.997 58.200 -0.220 0.000 0.930 108 S CB 1.483 64.293 63.200 -0.649 0.000 1.070 108 S HN 0.421 nan 8.310 nan 0.000 0.480 109 L N 2.137 123.375 121.223 0.024 0.000 2.305 109 L HA 0.464 4.802 4.340 -0.004 0.000 0.284 109 L C -0.555 176.296 176.870 -0.032 0.000 1.013 109 L CA -0.584 54.237 54.840 -0.032 0.000 0.819 109 L CB 0.883 42.995 42.059 0.088 0.000 1.227 109 L HN 0.810 nan 8.230 nan 0.000 0.417 110 D N 3.314 123.659 120.400 -0.091 0.000 2.751 110 D HA -0.207 4.431 4.640 -0.004 0.000 0.233 110 D C 1.220 177.501 176.300 -0.032 0.000 1.149 110 D CA 1.480 55.445 54.000 -0.058 0.000 0.682 110 D CB -0.741 40.038 40.800 -0.035 0.000 1.068 110 D HN 1.117 nan 8.370 nan 0.000 0.429 111 G N -0.544 108.239 108.800 -0.028 0.000 2.184 111 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.264 111 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.264 111 G C 0.072 175.030 174.900 0.097 0.000 0.975 111 G CA 0.651 45.768 45.100 0.028 0.000 0.642 111 G HN 0.517 nan 8.290 nan 0.000 0.536 112 E N 0.583 120.804 120.200 0.035 0.000 2.216 112 E HA 0.545 4.893 4.350 -0.004 0.000 0.279 112 E C -0.134 176.457 176.600 -0.014 0.000 0.997 112 E CA -0.650 55.757 56.400 0.011 0.000 0.817 112 E CB 1.041 30.674 29.700 -0.110 0.000 1.096 112 E HN 0.542 nan 8.360 nan 0.000 0.393 113 H N 1.447 120.450 119.070 -0.112 0.000 2.651 113 H HA 0.425 4.979 4.556 -0.003 0.000 0.353 113 H C -0.706 174.517 175.328 -0.175 0.000 1.178 113 H CA -0.582 55.477 56.048 0.020 0.000 1.224 113 H CB 1.135 30.941 29.762 0.073 0.000 1.702 113 H HN 0.344 nan 8.280 nan 0.000 0.550 114 F N -1.326 118.728 119.950 0.173 0.000 2.661 114 F HA 0.377 4.903 4.527 -0.003 0.000 0.347 114 F C 1.281 177.090 175.800 0.015 0.000 1.086 114 F CA -0.592 57.454 58.000 0.077 0.000 1.016 114 F CB 0.647 39.687 39.000 0.065 0.000 1.368 114 F HN 0.582 nan 8.300 nan 0.000 0.505 115 A N 0.191 123.089 122.820 0.131 0.000 1.970 115 A HA 0.240 4.558 4.320 -0.004 0.000 0.216 115 A C 0.318 177.963 177.584 0.101 0.000 1.170 115 A CA 1.181 53.237 52.037 0.032 0.000 0.645 115 A CB -0.348 18.627 19.000 -0.043 0.000 0.816 115 A HN 0.587 nan 8.150 nan 0.000 0.447 116 M N -2.333 117.340 119.600 0.120 0.000 2.683 116 M HA 0.503 4.981 4.480 -0.004 0.000 0.274 116 M C -1.185 175.192 176.300 0.127 0.000 1.272 116 M CA -0.435 54.937 55.300 0.121 0.000 0.833 116 M CB 2.224 34.809 32.600 -0.024 0.000 1.708 116 M HN 0.146 nan 8.290 nan 0.000 0.463 117 E N 1.813 122.092 120.200 0.132 0.000 2.278 117 E HA 0.548 4.896 4.350 -0.004 0.000 0.272 117 E C -1.956 174.674 176.600 0.050 0.000 0.890 117 E CA -0.480 55.983 56.400 0.106 0.000 0.770 117 E CB 2.502 32.268 29.700 0.110 0.000 1.212 117 E HN 0.744 nan 8.360 nan 0.000 0.415 118 M N 4.578 124.256 119.600 0.129 0.000 2.209 118 M HA 0.343 4.820 4.480 -0.004 0.000 0.355 118 M C -1.496 174.962 176.300 0.263 0.000 1.171 118 M CA -0.320 55.068 55.300 0.147 0.000 1.069 118 M CB 0.765 33.500 32.600 0.225 0.000 1.622 118 M HN 0.649 nan 8.290 nan 0.000 0.459 119 H N 5.509 124.645 119.070 0.111 0.000 2.589 119 H HA 0.456 5.010 4.556 -0.004 0.000 0.335 119 H C -1.050 174.229 175.328 -0.082 0.000 1.019 119 H CA -0.840 55.239 56.048 0.052 0.000 1.213 119 H CB 1.383 31.128 29.762 -0.029 0.000 1.472 119 H HN 0.616 nan 8.280 nan 0.000 0.508 120 I N 4.467 125.163 120.570 0.210 0.000 2.330 120 I HA 0.175 4.342 4.170 -0.004 0.000 0.286 120 I C -0.300 175.874 176.117 0.095 0.000 1.025 120 I CA -0.812 60.554 61.300 0.110 0.000 1.197 120 I CB 1.213 39.378 38.000 0.274 0.000 1.358 120 I HN 0.248 nan 8.210 nan 0.000 0.467 121 V N 6.521 126.407 119.914 -0.047 0.000 2.406 121 V HA 0.322 4.440 4.120 -0.004 0.000 0.272 121 V C 0.131 176.158 176.094 -0.111 0.000 1.043 121 V CA -0.269 62.026 62.300 -0.008 0.000 0.915 121 V CB 0.561 32.417 31.823 0.055 0.000 0.988 121 V HN 0.632 nan 8.190 nan 0.000 0.466 122 H N 3.434 122.519 119.070 0.025 0.000 2.797 122 H HA 0.626 5.179 4.556 -0.004 0.000 0.372 122 H C -0.833 174.606 175.328 0.185 0.000 1.168 122 H CA -0.757 55.360 56.048 0.115 0.000 1.163 122 H CB 3.126 32.979 29.762 0.151 0.000 1.778 122 H HN 0.667 nan 8.280 nan 0.000 0.551 123 E N 1.651 122.048 120.200 0.329 0.000 2.256 123 E HA 0.198 4.545 4.350 -0.004 0.000 0.268 123 E C -0.929 175.665 176.600 -0.009 0.000 0.877 123 E CA -0.875 55.649 56.400 0.207 0.000 0.757 123 E CB 2.104 31.856 29.700 0.087 0.000 1.183 123 E HN 0.386 nan 8.360 nan 0.000 0.418 124 K N 2.733 122.881 120.400 -0.419 0.000 2.561 124 K HA -0.064 4.254 4.320 -0.004 0.000 0.280 124 K C -0.248 176.132 176.600 -0.366 0.000 0.975 124 K CA 0.673 56.396 56.287 -0.940 0.000 1.024 124 K CB 0.517 32.547 32.500 -0.784 0.000 0.883 124 K HN 0.536 nan 8.250 nan 0.000 0.496 138 E N -0.218 119.999 120.200 0.028 0.000 2.333 138 E HA -0.150 4.198 4.350 -0.004 0.000 0.198 138 E C 0.462 177.079 176.600 0.029 0.000 1.007 138 E CA 1.521 57.940 56.400 0.032 0.000 0.845 138 E CB -0.663 29.059 29.700 0.036 0.000 0.766 138 E HN 0.660 nan 8.360 nan 0.000 0.507 139 D N -0.605 119.820 120.400 0.042 0.000 2.643 139 D HA 0.151 4.789 4.640 -0.004 0.000 0.244 139 D C 1.139 177.526 176.300 0.145 0.000 1.257 139 D CA 0.066 54.108 54.000 0.070 0.000 0.831 139 D CB 0.494 41.345 40.800 0.086 0.000 1.043 139 D HN 0.278 nan 8.370 nan 0.000 0.488 140 E N 0.746 120.995 120.200 0.082 0.000 2.118 140 E HA -0.051 4.297 4.350 -0.004 0.000 0.195 140 E C 0.072 176.767 176.600 0.158 0.000 0.992 140 E CA 1.014 57.456 56.400 0.070 0.000 0.804 140 E CB 0.042 29.757 29.700 0.026 0.000 0.741 140 E HN 0.508 nan 8.360 nan 0.000 0.458 141 I N 0.615 121.261 120.570 0.127 0.000 2.404 141 I HA 0.457 4.624 4.170 -0.004 0.000 0.293 141 I C -0.667 175.427 176.117 -0.037 0.000 0.992 141 I CA -0.961 60.398 61.300 0.098 0.000 1.149 141 I CB 1.947 39.936 38.000 -0.017 0.000 1.315 141 I HN 0.001 nan 8.210 nan 0.000 0.446 142 A N 6.636 129.396 122.820 -0.100 0.000 2.271 142 A HA 0.729 5.047 4.320 -0.004 0.000 0.317 142 A C -0.586 176.797 177.584 -0.336 0.000 1.245 142 A CA -0.487 51.286 52.037 -0.440 0.000 0.857 142 A CB 0.836 19.309 19.000 -0.878 0.000 1.175 142 A HN 0.461 nan 8.150 nan 0.000 0.512 143 V N 4.121 123.682 119.914 -0.588 0.000 2.435 143 V HA 0.326 4.444 4.120 -0.004 0.000 0.290 143 V C -0.045 175.843 176.094 -0.344 0.000 1.030 143 V CA -0.372 61.620 62.300 -0.514 0.000 0.881 143 V CB 1.337 32.515 31.823 -1.075 0.000 0.983 143 V HN 0.757 nan 8.190 nan 0.000 0.445 144 L N 4.530 125.711 121.223 -0.069 0.000 2.265 144 L HA 0.727 5.065 4.340 -0.004 0.000 0.288 144 L C 0.383 177.348 176.870 0.158 0.000 1.058 144 L CA -0.230 54.608 54.840 -0.002 0.000 0.809 144 L CB 1.234 43.380 42.059 0.145 0.000 1.179 144 L HN 0.745 nan 8.230 nan 0.000 0.429 145 A N 4.400 127.287 122.820 0.110 0.000 2.303 145 A HA 0.779 5.097 4.320 -0.004 0.000 0.320 145 A C -1.086 176.502 177.584 0.006 0.000 1.192 145 A CA -0.307 51.917 52.037 0.312 0.000 0.821 145 A CB 0.424 19.710 19.000 0.477 0.000 1.188 145 A HN 0.522 nan 8.150 nan 0.000 0.492 146 F N 2.323 122.445 119.950 0.286 0.000 2.449 146 F HA 0.476 5.001 4.527 -0.004 0.000 0.342 146 F C 0.091 175.922 175.800 0.051 0.000 1.127 146 F CA -0.443 57.648 58.000 0.152 0.000 0.975 146 F CB 1.739 40.776 39.000 0.062 0.000 1.146 146 F HN 0.398 nan 8.300 nan 0.000 0.444 147 L N 3.899 125.156 121.223 0.058 0.000 2.417 147 L HA 0.593 4.931 4.340 -0.004 0.000 0.268 147 L C -0.445 176.363 176.870 -0.104 0.000 1.158 147 L CA -0.693 54.050 54.840 -0.162 0.000 0.819 147 L CB 0.829 42.411 42.059 -0.795 0.000 1.112 147 L HN 0.285 nan 8.230 nan 0.000 0.458 148 V N 1.584 121.486 119.914 -0.020 0.000 2.656 148 V HA 0.471 4.589 4.120 -0.004 0.000 0.307 148 V C -0.346 175.811 176.094 0.106 0.000 1.051 148 V CA -0.632 61.662 62.300 -0.010 0.000 0.893 148 V CB 1.805 33.577 31.823 -0.085 0.000 0.999 148 V HN 0.917 nan 8.190 nan 0.000 0.426 149 E N 3.328 123.580 120.200 0.088 0.000 2.410 149 E HA 0.868 5.216 4.350 -0.004 0.000 0.269 149 E C -0.437 176.153 176.600 -0.017 0.000 0.937 149 E CA -0.984 55.470 56.400 0.090 0.000 0.793 149 E CB 2.279 32.111 29.700 0.221 0.000 1.314 149 E HN 0.721 nan 8.360 nan 0.000 0.447 150 A N 0.367 123.153 122.820 -0.056 0.000 2.346 150 A HA 0.263 4.581 4.320 -0.004 0.000 0.255 150 A C 1.046 178.590 177.584 -0.067 0.000 1.113 150 A CA 0.427 52.410 52.037 -0.090 0.000 0.798 150 A CB 0.105 19.032 19.000 -0.122 0.000 1.073 150 A HN 0.813 nan 8.150 nan 0.000 0.502 151 T N -2.308 112.228 114.554 -0.031 0.000 3.040 151 T HA 0.131 4.479 4.350 -0.004 0.000 0.252 151 T C 0.602 175.359 174.700 0.094 0.000 1.064 151 T CA 0.239 62.332 62.100 -0.012 0.000 1.110 151 T CB 0.011 68.884 68.868 0.009 0.000 0.921 151 T HN 0.579 nan 8.240 nan 0.000 0.480 152 Q N 1.299 121.153 119.800 0.090 0.000 2.227 152 Q HA 0.507 4.844 4.340 -0.004 0.000 0.245 152 Q C -0.480 175.611 176.000 0.151 0.000 0.926 152 Q CA -0.538 55.334 55.803 0.115 0.000 0.895 152 Q CB 2.288 31.061 28.738 0.057 0.000 1.230 152 Q HN 0.141 nan 8.270 nan 0.000 0.450 153 V N 2.931 122.905 119.914 0.099 0.000 2.585 153 V HA -0.060 4.058 4.120 -0.004 0.000 0.296 153 V C 0.696 176.819 176.094 0.049 0.000 1.035 153 V CA -0.122 62.208 62.300 0.050 0.000 1.084 153 V CB 0.396 32.200 31.823 -0.033 0.000 0.953 153 V HN 0.623 nan 8.190 nan 0.000 0.483 154 N N 4.800 123.530 118.700 0.050 0.000 2.415 154 N HA 0.065 4.803 4.740 -0.004 0.000 0.250 154 N C 1.016 176.595 175.510 0.115 0.000 1.127 154 N CA -0.201 52.889 53.050 0.066 0.000 0.945 154 N CB 1.069 39.567 38.487 0.019 0.000 1.196 154 N HN 0.603 nan 8.380 nan 0.000 0.499 155 E N 2.713 122.960 120.200 0.079 0.000 2.106 155 E HA -0.099 4.249 4.350 -0.004 0.000 0.192 155 E C 1.620 178.266 176.600 0.075 0.000 0.984 155 E CA 0.939 57.375 56.400 0.060 0.000 0.806 155 E CB -0.353 29.366 29.700 0.031 0.000 0.750 155 E HN 0.780 nan 8.360 nan 0.000 0.458 156 G N 0.039 108.892 108.800 0.088 0.000 2.462 156 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.220 156 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.220 156 G C 1.235 176.138 174.900 0.005 0.000 1.121 156 G CA 0.283 45.409 45.100 0.043 0.000 0.758 156 G HN 0.163 nan 8.290 nan 0.000 0.559 157 F N 0.320 120.257 119.950 -0.023 0.000 2.615 157 F HA 0.130 4.655 4.527 -0.003 0.000 0.297 157 F C 2.734 178.528 175.800 -0.010 0.000 1.124 157 F CA 0.414 58.409 58.000 -0.008 0.000 1.451 157 F CB 0.226 39.233 39.000 0.013 0.000 1.103 157 F HN 0.042 nan 8.300 nan 0.000 0.569 158 Q N 0.379 120.251 119.800 0.121 0.000 2.096 158 Q HA -0.167 4.170 4.340 -0.004 0.000 0.204 158 Q C -0.428 175.574 176.000 0.003 0.000 0.982 158 Q CA 1.643 57.475 55.803 0.050 0.000 0.850 158 Q CB -1.866 26.886 28.738 0.024 0.000 0.901 158 Q HN 0.280 nan 8.270 nan 0.000 0.422 159 P HA -0.153 nan 4.420 nan 0.000 0.215 159 P C 1.629 178.906 177.300 -0.039 0.000 1.153 159 P CA 0.853 63.940 63.100 -0.022 0.000 0.853 159 P CB -0.164 31.529 31.700 -0.012 0.000 0.788 160 L N -0.507 120.683 121.223 -0.055 0.000 2.017 160 L HA -0.124 4.214 4.340 -0.004 0.000 0.208 160 L C 2.183 178.978 176.870 -0.125 0.000 1.073 160 L CA 1.887 56.684 54.840 -0.071 0.000 0.745 160 L CB -1.244 40.775 42.059 -0.067 0.000 0.894 160 L HN -0.198 nan 8.230 nan 0.000 0.432 161 V N -0.311 119.549 119.914 -0.090 0.000 2.343 161 V HA -0.284 3.834 4.120 -0.004 0.000 0.247 161 V C 2.505 178.473 176.094 -0.209 0.000 1.051 161 V CA 2.042 64.212 62.300 -0.216 0.000 1.036 161 V CB -0.635 31.142 31.823 -0.076 0.000 0.654 161 V HN 0.503 nan 8.190 nan 0.000 0.451 162 E N -0.015 120.114 120.200 -0.119 0.000 2.152 162 E HA -0.082 4.266 4.350 -0.004 0.000 0.192 162 E C 2.294 178.834 176.600 -0.099 0.000 0.983 162 E CA 1.017 57.359 56.400 -0.098 0.000 0.818 162 E CB -0.313 29.351 29.700 -0.060 0.000 0.758 162 E HN 0.597 nan 8.360 nan 0.000 0.467 163 A N 1.165 123.926 122.820 -0.098 0.000 1.972 163 A HA -0.176 4.142 4.320 -0.004 0.000 0.219 163 A C 2.118 179.638 177.584 -0.106 0.000 1.169 163 A CA 0.950 52.940 52.037 -0.079 0.000 0.635 163 A CB -0.665 18.302 19.000 -0.056 0.000 0.810 163 A HN 0.171 nan 8.150 nan 0.000 0.446 164 L N -0.353 120.759 121.223 -0.186 0.000 2.081 164 L HA -0.227 4.111 4.340 -0.004 0.000 0.212 164 L C 2.637 179.426 176.870 -0.134 0.000 1.080 164 L CA 1.579 56.288 54.840 -0.218 0.000 0.754 164 L CB -0.822 40.989 42.059 -0.413 0.000 0.893 164 L HN 0.304 nan 8.230 nan 0.000 0.433 165 S N 0.011 115.644 115.700 -0.112 0.000 2.440 165 S HA -0.105 4.363 4.470 -0.004 0.000 0.238 165 S C 1.487 176.069 174.600 -0.029 0.000 1.010 165 S CA 1.043 59.206 58.200 -0.061 0.000 0.972 165 S CB -0.257 62.910 63.200 -0.055 0.000 0.774 165 S HN 0.487 nan 8.310 nan 0.000 0.501 166 N N 1.134 119.815 118.700 -0.033 0.000 2.280 166 N HA 0.181 4.919 4.740 -0.004 0.000 0.192 166 N C 0.512 176.021 175.510 -0.001 0.000 1.109 166 N CA 0.299 53.340 53.050 -0.014 0.000 0.855 166 N CB 0.298 38.775 38.487 -0.016 0.000 0.974 166 N HN 0.575 nan 8.380 nan 0.000 0.482 167 I N -2.399 118.170 120.570 -0.002 0.000 3.061 167 I HA 0.369 4.537 4.170 -0.004 0.000 0.341 167 I C -1.894 174.252 176.117 0.048 0.000 1.457 167 I CA -1.514 59.797 61.300 0.019 0.000 0.921 167 I CB 1.276 39.285 38.000 0.014 0.000 1.845 167 I HN -0.301 nan 8.210 nan 0.000 0.535 168 P HA -0.155 nan 4.420 nan 0.000 0.215 168 P C 0.320 177.751 177.300 0.218 0.000 1.153 168 P CA 1.443 64.657 63.100 0.189 0.000 0.853 168 P CB 0.215 32.044 31.700 0.215 0.000 0.788 169 K N 0.052 120.523 120.400 0.118 0.000 2.110 169 K HA 0.407 4.725 4.320 -0.004 0.000 0.263 169 K C -2.473 174.167 176.600 0.066 0.000 0.975 169 K CA -2.707 53.633 56.287 0.088 0.000 0.895 169 K CB 0.100 32.621 32.500 0.036 0.000 1.060 169 K HN -0.109 nan 8.250 nan 0.000 0.448 170 P HA -0.134 nan 4.420 nan 0.000 0.263 170 P C -0.493 176.816 177.300 0.015 0.000 1.175 170 P CA 0.898 64.012 63.100 0.022 0.000 0.761 170 P CB 0.419 32.116 31.700 -0.005 0.000 0.794 171 E N -0.888 119.321 120.200 0.015 0.000 4.153 171 E HA -0.202 4.146 4.350 -0.004 0.000 0.376 171 E C 0.167 176.782 176.600 0.024 0.000 0.598 171 E CA 1.004 57.415 56.400 0.018 0.000 1.343 171 E CB -2.034 27.671 29.700 0.009 0.000 1.793 171 E HN 0.528 nan 8.360 nan 0.000 0.392 172 M N 1.343 120.959 119.600 0.028 0.000 2.248 172 M HA 0.172 4.650 4.480 -0.004 0.000 0.337 172 M C 0.776 177.093 176.300 0.029 0.000 1.121 172 M CA 0.639 55.955 55.300 0.026 0.000 1.155 172 M CB 0.828 33.444 32.600 0.026 0.000 1.514 172 M HN 0.188 nan 8.290 nan 0.000 0.452 173 S N 1.095 116.810 115.700 0.025 0.000 2.599 173 S HA 0.838 5.306 4.470 -0.004 0.000 0.287 173 S C -0.688 173.925 174.600 0.021 0.000 1.105 173 S CA -0.730 57.487 58.200 0.029 0.000 0.899 173 S CB 2.581 65.801 63.200 0.033 0.000 1.100 173 S HN 0.785 nan 8.310 nan 0.000 0.482 174 T N 0.079 114.647 114.554 0.023 0.000 2.762 174 T HA 0.629 4.976 4.350 -0.004 0.000 0.301 174 T C -1.462 173.253 174.700 0.025 0.000 1.299 174 T CA -0.373 61.737 62.100 0.016 0.000 1.005 174 T CB 1.721 70.591 68.868 0.004 0.000 1.377 174 T HN 0.749 nan 8.240 nan 0.000 0.504 175 T N 2.997 117.561 114.554 0.017 0.000 2.756 175 T HA 0.493 4.841 4.350 -0.004 0.000 0.290 175 T C 0.190 174.902 174.700 0.020 0.000 0.985 175 T CA -0.398 61.715 62.100 0.022 0.000 0.955 175 T CB 0.438 69.308 68.868 0.003 0.000 0.930 175 T HN 0.466 nan 8.240 nan 0.000 0.451 176 M N 2.730 122.360 119.600 0.050 0.000 2.243 176 M HA 0.397 4.875 4.480 -0.004 0.000 0.341 176 M C 0.944 177.254 176.300 0.016 0.000 1.130 176 M CA -0.480 54.846 55.300 0.045 0.000 1.162 176 M CB 0.481 33.147 32.600 0.108 0.000 1.497 176 M HN 0.667 nan 8.290 nan 0.000 0.456 177 A N 2.572 125.392 122.820 -0.000 0.000 2.448 177 A HA 0.094 4.412 4.320 -0.004 0.000 0.239 177 A C 0.027 177.597 177.584 -0.023 0.000 1.080 177 A CA -0.341 51.685 52.037 -0.019 0.000 0.779 177 A CB 0.044 19.033 19.000 -0.020 0.000 1.026 177 A HN 0.809 nan 8.150 nan 0.000 0.499 178 E N 0.385 120.555 120.200 -0.050 0.000 2.529 178 E HA 0.254 4.602 4.350 -0.004 0.000 0.259 178 E C 0.198 176.778 176.600 -0.032 0.000 0.966 178 E CA 1.134 57.489 56.400 -0.075 0.000 0.937 178 E CB 0.110 29.765 29.700 -0.074 0.000 0.923 178 E HN 0.757 nan 8.360 nan 0.000 0.468 179 S N 1.059 116.750 115.700 -0.016 0.000 2.595 179 S HA 0.486 4.953 4.470 -0.004 0.000 0.270 179 S C -0.778 173.911 174.600 0.148 0.000 1.145 179 S CA -0.981 57.254 58.200 0.058 0.000 0.825 179 S CB 1.552 64.808 63.200 0.093 0.000 1.107 179 S HN 0.457 nan 8.310 nan 0.000 0.461 180 S N 0.591 116.367 115.700 0.127 0.000 2.648 180 S HA 0.657 5.124 4.470 -0.004 0.000 0.305 180 S C 0.815 175.479 174.600 0.106 0.000 1.094 180 S CA -1.125 57.181 58.200 0.177 0.000 0.983 180 S CB 0.899 64.148 63.200 0.082 0.000 1.101 180 S HN 0.726 nan 8.310 nan 0.000 0.514 181 L N 0.382 121.638 121.223 0.055 0.000 2.083 181 L HA -0.053 4.285 4.340 -0.004 0.000 0.209 181 L C 2.091 178.887 176.870 -0.123 0.000 1.083 181 L CA 0.696 55.415 54.840 -0.201 0.000 0.752 181 L CB -0.487 41.252 42.059 -0.532 0.000 0.899 181 L HN 0.610 nan 8.230 nan 0.000 0.433 182 L N -0.111 121.105 121.223 -0.012 0.000 2.191 182 L HA -0.237 4.101 4.340 -0.004 0.000 0.212 182 L C 1.999 178.805 176.870 -0.106 0.000 1.103 182 L CA 1.660 56.468 54.840 -0.055 0.000 0.769 182 L CB -0.943 41.105 42.059 -0.018 0.000 0.908 182 L HN 0.240 nan 8.230 nan 0.000 0.438 183 D N -0.925 119.421 120.400 -0.089 0.000 2.265 183 D HA -0.163 4.475 4.640 -0.004 0.000 0.208 183 D C 2.189 178.392 176.300 -0.162 0.000 0.977 183 D CA 1.038 54.981 54.000 -0.096 0.000 0.871 183 D CB 0.129 40.881 40.800 -0.080 0.000 0.925 183 D HN 0.348 nan 8.370 nan 0.000 0.485 184 L N -0.365 120.690 121.223 -0.279 0.000 2.408 184 L HA 0.128 4.466 4.340 -0.004 0.000 0.215 184 L C 1.000 177.712 176.870 -0.263 0.000 1.081 184 L CA 0.023 54.608 54.840 -0.424 0.000 0.840 184 L CB 0.153 41.812 42.059 -0.668 0.000 1.002 184 L HN -0.110 nan 8.230 nan 0.000 0.468 185 L N 0.881 121.888 121.223 -0.360 0.000 2.418 185 L HA 0.204 4.542 4.340 -0.004 0.000 0.265 185 L C -1.297 175.390 176.870 -0.305 0.000 1.143 185 L CA -1.511 53.010 54.840 -0.531 0.000 0.809 185 L CB 0.113 41.831 42.059 -0.568 0.000 1.124 185 L HN -0.105 nan 8.230 nan 0.000 0.456 186 P HA -0.059 nan 4.420 nan 0.000 0.251 186 P C 0.660 177.886 177.300 -0.124 0.000 1.289 186 P CA 0.359 63.379 63.100 -0.134 0.000 0.676 186 P CB -0.000 31.655 31.700 -0.075 0.000 1.294 187 E N -0.460 119.766 120.200 0.042 0.000 4.021 187 E HA -0.295 4.053 4.350 -0.004 0.000 0.204 187 E C 0.355 177.007 176.600 0.086 0.000 0.825 187 E CA 1.723 58.158 56.400 0.058 0.000 1.095 187 E CB -2.249 27.482 29.700 0.052 0.000 1.537 187 E HN 0.502 nan 8.360 nan 0.000 0.379 188 K N 1.504 121.951 120.400 0.078 0.000 3.000 188 K HA 0.180 4.497 4.320 -0.004 0.000 0.265 188 K C 0.980 177.680 176.600 0.166 0.000 1.260 188 K CA 0.499 56.855 56.287 0.115 0.000 1.209 188 K CB 0.155 32.704 32.500 0.082 0.000 1.484 188 K HN 0.235 nan 8.250 nan 0.000 0.283 189 R N 0.303 120.940 120.500 0.227 0.000 3.986 189 R HA -0.207 4.131 4.340 -0.004 0.000 0.379 189 R C -0.486 175.739 176.300 -0.126 0.000 0.669 189 R CA 1.519 57.638 56.100 0.032 0.000 1.661 189 R CB -0.861 29.326 30.300 -0.189 0.000 2.089 189 R HN 0.532 nan 8.270 nan 0.000 0.432 190 H N -0.226 118.924 119.070 0.133 0.000 2.519 190 H HA 0.396 4.950 4.556 -0.004 0.000 0.316 190 H C -0.560 174.708 175.328 -0.100 0.000 1.065 190 H CA 0.514 56.501 56.048 -0.101 0.000 1.264 190 H CB 0.813 30.507 29.762 -0.114 0.000 1.413 190 H HN 0.268 nan 8.280 nan 0.000 0.465 191 Y N 0.809 120.917 120.300 -0.319 0.000 2.609 191 Y HA 0.526 5.073 4.550 -0.004 0.000 0.336 191 Y C -1.920 173.576 175.900 -0.673 0.000 1.129 191 Y CA -1.557 56.221 58.100 -0.537 0.000 1.040 191 Y CB 0.733 38.757 38.460 -0.727 0.000 1.310 191 Y HN 0.134 nan 8.280 nan 0.000 0.460 192 F N 1.549 121.517 119.950 0.029 0.000 2.470 192 F HA 0.819 5.344 4.527 -0.003 0.000 0.329 192 F C 0.073 175.948 175.800 0.126 0.000 1.072 192 F CA -0.660 57.359 58.000 0.033 0.000 0.989 192 F CB 1.938 40.952 39.000 0.024 0.000 1.193 192 F HN 0.588 nan 8.300 nan 0.000 0.481 193 R N 2.178 122.865 120.500 0.311 0.000 2.621 193 R HA 0.621 4.959 4.340 -0.004 0.000 0.284 193 R C -2.041 174.454 176.300 0.325 0.000 0.998 193 R CA -0.841 55.410 56.100 0.250 0.000 0.895 193 R CB 1.089 31.486 30.300 0.162 0.000 1.195 193 R HN 0.699 nan 8.270 nan 0.000 0.450 194 Y N 0.786 121.172 120.300 0.143 0.000 2.725 194 Y HA 0.597 5.145 4.550 -0.003 0.000 0.333 194 Y C -1.933 174.070 175.900 0.172 0.000 1.242 194 Y CA -1.469 56.706 58.100 0.125 0.000 1.059 194 Y CB 1.227 39.747 38.460 0.100 0.000 1.306 194 Y HN 0.364 nan 8.280 nan 0.000 0.454 195 L N 1.903 123.180 121.223 0.090 0.000 2.309 195 L HA 0.876 5.214 4.340 -0.004 0.000 0.282 195 L C 0.317 177.275 176.870 0.148 0.000 1.036 195 L CA -0.027 54.829 54.840 0.025 0.000 0.806 195 L CB 1.451 43.557 42.059 0.077 0.000 1.220 195 L HN 1.071 nan 8.230 nan 0.000 0.429 196 G N 0.964 109.859 108.800 0.158 0.000 2.827 196 G HA2 0.567 4.525 3.960 -0.004 0.000 0.202 196 G HA3 0.567 4.525 3.960 -0.004 0.000 0.202 196 G C -1.305 173.770 174.900 0.291 0.000 1.185 196 G CA 0.210 45.493 45.100 0.305 0.000 0.920 196 G HN 0.596 nan 8.290 nan 0.000 0.550 197 S N -1.169 114.761 115.700 0.383 0.000 2.709 197 S HA 0.753 5.221 4.470 -0.004 0.000 0.302 197 S C -0.198 174.628 174.600 0.378 0.000 1.127 197 S CA -0.746 57.622 58.200 0.280 0.000 0.905 197 S CB 1.196 64.504 63.200 0.179 0.000 1.151 197 S HN 0.669 nan 8.310 nan 0.000 0.510 198 L N 1.384 122.736 121.223 0.215 0.000 2.499 198 L HA 0.203 4.541 4.340 -0.004 0.000 0.281 198 L C 1.638 178.644 176.870 0.227 0.000 1.234 198 L CA 0.112 55.081 54.840 0.215 0.000 0.839 198 L CB 0.258 42.360 42.059 0.072 0.000 1.104 198 L HN 1.070 nan 8.230 nan 0.000 0.500 199 T N -3.331 111.388 114.554 0.274 0.000 3.186 199 T HA 0.136 4.484 4.350 -0.004 0.000 0.257 199 T C 0.361 175.177 174.700 0.194 0.000 1.029 199 T CA -0.004 62.240 62.100 0.240 0.000 0.916 199 T CB -0.392 68.613 68.868 0.227 0.000 1.041 199 T HN 0.762 nan 8.240 nan 0.000 0.562 200 T N -1.402 113.093 114.554 -0.099 0.000 2.896 200 T HA 0.648 4.996 4.350 -0.004 0.000 0.297 200 T C -3.433 170.713 174.700 -0.923 0.000 1.108 200 T CA -2.356 59.264 62.100 -0.801 0.000 1.004 200 T CB 1.620 70.090 68.868 -0.663 0.000 1.159 200 T HN -0.226 nan 8.240 nan 0.000 0.499 201 P HA 0.112 nan 4.420 nan 0.000 0.265 201 P C 0.995 177.948 177.300 -0.578 0.000 1.187 201 P CA -0.062 62.435 63.100 -1.005 0.000 0.766 201 P CB 0.231 31.142 31.700 -1.314 0.000 0.820 202 T N -1.926 112.448 114.554 -0.301 0.000 3.235 202 T HA 0.071 4.419 4.350 -0.004 0.000 0.251 202 T C 0.451 175.064 174.700 -0.146 0.000 1.060 202 T CA -0.216 61.749 62.100 -0.226 0.000 0.949 202 T CB -1.514 67.283 68.868 -0.119 0.000 1.020 202 T HN 0.526 nan 8.240 nan 0.000 0.564 203 c N 1.286 119.797 118.600 -0.147 0.000 4.331 203 c HA -0.145 4.422 4.570 -0.004 0.000 0.293 203 c C 0.142 174.242 174.090 0.017 0.000 1.436 203 c CA -0.214 56.098 56.329 -0.028 0.000 1.993 203 c CB -3.079 39.442 42.510 0.019 0.000 1.266 203 c HN 0.678 nan 8.230 nan 0.000 0.795 204 D N 1.217 121.619 120.400 0.003 0.000 2.583 204 D HA 0.170 4.807 4.640 -0.004 0.000 0.232 204 D C 0.700 177.031 176.300 0.052 0.000 1.128 204 D CA 0.887 54.901 54.000 0.022 0.000 0.859 204 D CB 0.486 41.292 40.800 0.011 0.000 1.169 204 D HN 0.555 nan 8.370 nan 0.000 0.481 205 E N 2.332 122.564 120.200 0.054 0.000 2.110 205 E HA 0.050 4.397 4.350 -0.004 0.000 0.300 205 E C 0.257 176.891 176.600 0.056 0.000 1.278 205 E CA -0.088 56.355 56.400 0.072 0.000 1.365 205 E CB -0.002 29.740 29.700 0.069 0.000 1.283 205 E HN 0.428 nan 8.360 nan 0.000 0.490 206 K N -0.901 119.526 120.400 0.045 0.000 2.734 206 K HA 0.222 4.540 4.320 -0.004 0.000 0.200 206 K C -0.329 176.269 176.600 -0.004 0.000 1.120 206 K CA -0.317 55.985 56.287 0.025 0.000 1.067 206 K CB 0.813 33.325 32.500 0.021 0.000 0.771 206 K HN -0.076 nan 8.250 nan 0.000 0.481 207 V N 1.741 121.640 119.914 -0.025 0.000 2.398 207 V HA 0.226 4.344 4.120 -0.004 0.000 0.286 207 V C -0.324 175.640 176.094 -0.217 0.000 1.026 207 V CA -1.024 61.167 62.300 -0.181 0.000 0.868 207 V CB 1.824 33.462 31.823 -0.309 0.000 0.982 207 V HN 0.191 nan 8.190 nan 0.000 0.443 208 V N 6.374 126.122 119.914 -0.277 0.000 2.385 208 V HA 0.424 4.542 4.120 -0.004 0.000 0.269 208 V C -0.825 175.000 176.094 -0.448 0.000 1.043 208 V CA -0.391 61.743 62.300 -0.275 0.000 0.906 208 V CB 0.559 32.274 31.823 -0.181 0.000 0.995 208 V HN 0.869 nan 8.190 nan 0.000 0.467 209 W N 4.197 125.254 121.300 -0.405 0.000 2.376 209 W HA 0.611 5.269 4.660 -0.003 0.000 0.322 209 W C 0.276 176.615 176.519 -0.300 0.000 1.160 209 W CA -0.319 56.776 57.345 -0.416 0.000 1.218 209 W CB 1.825 30.862 29.460 -0.705 0.000 1.205 209 W HN 0.442 nan 8.180 nan 0.000 0.559 210 T N 2.743 117.281 114.554 -0.026 0.000 2.847 210 T HA 0.451 4.799 4.350 -0.004 0.000 0.291 210 T C -1.053 173.538 174.700 -0.180 0.000 0.998 210 T CA -0.638 61.362 62.100 -0.166 0.000 0.967 210 T CB 0.924 69.547 68.868 -0.408 0.000 0.954 210 T HN 0.064 nan 8.240 nan 0.000 0.441 211 V N 4.414 124.255 119.914 -0.121 0.000 2.378 211 V HA 0.491 4.609 4.120 -0.004 0.000 0.288 211 V C -0.567 175.486 176.094 -0.068 0.000 1.016 211 V CA -0.959 61.297 62.300 -0.073 0.000 0.840 211 V CB 0.594 32.396 31.823 -0.035 0.000 0.994 211 V HN 0.775 nan 8.190 nan 0.000 0.431 212 F N 3.306 123.207 119.950 -0.081 0.000 2.399 212 F HA 0.422 4.947 4.527 -0.004 0.000 0.342 212 F C 1.515 177.366 175.800 0.085 0.000 1.106 212 F CA -0.189 57.807 58.000 -0.007 0.000 1.196 212 F CB 0.890 39.800 39.000 -0.150 0.000 1.163 212 F HN 0.435 nan 8.300 nan 0.000 0.547 213 R N 0.631 121.312 120.500 0.302 0.000 2.073 213 R HA -0.031 4.306 4.340 -0.004 0.000 0.229 213 R C 0.025 176.447 176.300 0.204 0.000 1.120 213 R CA 0.942 57.224 56.100 0.304 0.000 0.967 213 R CB 0.131 30.561 30.300 0.218 0.000 0.862 213 R HN 0.518 nan 8.270 nan 0.000 0.436 214 E N 2.397 122.719 120.200 0.203 0.000 2.229 214 E HA 0.200 4.547 4.350 -0.004 0.000 0.283 214 E C -2.210 174.447 176.600 0.096 0.000 1.030 214 E CA -2.409 54.079 56.400 0.147 0.000 0.836 214 E CB 1.305 31.101 29.700 0.160 0.000 1.068 214 E HN 0.308 nan 8.360 nan 0.000 0.401 215 P HA 0.261 nan 4.420 nan 0.000 0.277 215 P C 0.195 177.513 177.300 0.029 0.000 1.240 215 P CA -0.396 62.676 63.100 -0.046 0.000 0.798 215 P CB 1.013 32.661 31.700 -0.087 0.000 0.979 216 I N 1.422 122.001 120.570 0.016 0.000 2.696 216 I HA 0.049 4.217 4.170 -0.004 0.000 0.284 216 I C 1.063 177.140 176.117 -0.067 0.000 1.129 216 I CA 0.149 61.427 61.300 -0.035 0.000 1.410 216 I CB 0.227 38.177 38.000 -0.085 0.000 1.399 216 I HN 0.214 nan 8.210 nan 0.000 0.579 217 Q N 5.950 125.703 119.800 -0.078 0.000 2.307 217 Q HA 0.600 4.937 4.340 -0.004 0.000 0.262 217 Q C -1.202 174.706 176.000 -0.155 0.000 0.961 217 Q CA -0.540 55.213 55.803 -0.083 0.000 0.882 217 Q CB 2.270 30.990 28.738 -0.030 0.000 1.264 217 Q HN 0.483 nan 8.270 nan 0.000 0.446 218 L N 1.148 122.265 121.223 -0.177 0.000 2.333 218 L HA 0.433 4.771 4.340 -0.004 0.000 0.269 218 L C 0.121 176.958 176.870 -0.055 0.000 1.010 218 L CA -1.027 53.707 54.840 -0.176 0.000 0.818 218 L CB 1.711 43.606 42.059 -0.273 0.000 1.306 218 L HN 0.646 nan 8.230 nan 0.000 0.430 219 H N 2.439 121.461 119.070 -0.081 0.000 2.871 219 H HA 0.002 4.555 4.556 -0.004 0.000 0.355 219 H C 0.957 176.255 175.328 -0.050 0.000 1.092 219 H CA 0.661 56.679 56.048 -0.049 0.000 1.420 219 H CB 1.154 30.897 29.762 -0.031 0.000 1.400 219 H HN 0.574 nan 8.280 nan 0.000 0.604 220 R N 2.250 122.581 120.500 -0.282 0.000 2.119 220 R HA -0.175 4.162 4.340 -0.004 0.000 0.246 220 R C 1.383 177.725 176.300 0.070 0.000 1.146 220 R CA 2.003 58.032 56.100 -0.117 0.000 0.962 220 R CB 0.144 30.331 30.300 -0.189 0.000 0.863 220 R HN 0.652 nan 8.270 nan 0.000 0.442 221 E N 0.535 120.925 120.200 0.317 0.000 2.152 221 E HA -0.160 4.188 4.350 -0.004 0.000 0.192 221 E C 2.054 178.713 176.600 0.098 0.000 0.983 221 E CA 1.042 57.553 56.400 0.185 0.000 0.818 221 E CB -0.135 29.654 29.700 0.147 0.000 0.758 221 E HN 0.568 nan 8.360 nan 0.000 0.467 222 Q N 0.225 120.095 119.800 0.117 0.000 2.135 222 Q HA -0.094 4.244 4.340 -0.004 0.000 0.204 222 Q C 2.318 178.407 176.000 0.148 0.000 0.981 222 Q CA 1.079 56.936 55.803 0.089 0.000 0.856 222 Q CB -0.146 28.641 28.738 0.081 0.000 0.902 222 Q HN 0.306 nan 8.270 nan 0.000 0.425 223 I N 0.368 120.981 120.570 0.070 0.000 2.233 223 I HA -0.257 3.911 4.170 -0.004 0.000 0.243 223 I C 2.148 178.293 176.117 0.046 0.000 1.093 223 I CA 0.920 62.230 61.300 0.018 0.000 1.380 223 I CB -0.206 37.754 38.000 -0.067 0.000 1.067 223 I HN 0.193 nan 8.210 nan 0.000 0.413 224 L N 0.703 121.944 121.223 0.031 0.000 2.127 224 L HA -0.224 4.114 4.340 -0.004 0.000 0.211 224 L C 2.875 179.733 176.870 -0.019 0.000 1.089 224 L CA 1.191 56.040 54.840 0.015 0.000 0.757 224 L CB -0.711 41.359 42.059 0.017 0.000 0.899 224 L HN 0.267 nan 8.230 nan 0.000 0.434 225 A N 0.073 122.870 122.820 -0.039 0.000 1.958 225 A HA -0.246 4.072 4.320 -0.004 0.000 0.221 225 A C 1.729 179.150 177.584 -0.272 0.000 1.178 225 A CA 1.535 53.480 52.037 -0.152 0.000 0.642 225 A CB -0.962 17.913 19.000 -0.208 0.000 0.816 225 A HN 0.385 nan 8.150 nan 0.000 0.453 226 F N 0.806 120.510 119.950 -0.410 0.000 2.753 226 F HA -0.056 4.468 4.527 -0.004 0.000 0.299 226 F C 1.693 177.245 175.800 -0.412 0.000 1.265 226 F CA 0.935 58.509 58.000 -0.711 0.000 1.453 226 F CB -0.932 37.124 39.000 -1.574 0.000 1.118 226 F HN 0.386 nan 8.300 nan 0.000 0.579 227 Q N -0.369 119.365 119.800 -0.111 0.000 1.834 227 Q HA -0.401 3.937 4.340 -0.004 0.000 0.170 227 Q C 1.640 177.512 176.000 -0.212 0.000 0.904 227 Q CA 2.267 57.991 55.803 -0.132 0.000 1.535 227 Q CB -0.609 28.090 28.738 -0.065 0.000 1.837 227 Q HN 0.483 nan 8.270 nan 0.000 0.639 228 K N -0.535 119.723 120.400 -0.237 0.000 2.367 228 K HA 0.224 4.542 4.320 -0.004 0.000 0.195 228 K C 0.404 176.862 176.600 -0.237 0.000 1.060 228 K CA 0.201 56.375 56.287 -0.189 0.000 1.022 228 K CB 0.727 33.128 32.500 -0.164 0.000 0.894 228 K HN 0.166 nan 8.250 nan 0.000 0.540 229 L N 0.732 121.748 121.223 -0.343 0.000 2.334 229 L HA 0.438 4.776 4.340 -0.004 0.000 0.273 229 L C -0.890 175.695 176.870 -0.475 0.000 1.013 229 L CA -1.120 53.594 54.840 -0.210 0.000 0.816 229 L CB 0.999 43.048 42.059 -0.015 0.000 1.278 229 L HN -0.107 nan 8.230 nan 0.000 0.431 230 Y N -0.421 119.877 120.300 -0.002 0.000 2.512 230 Y HA 0.270 4.818 4.550 -0.004 0.000 0.348 230 Y C 0.186 176.078 175.900 -0.013 0.000 0.990 230 Y CA -0.601 57.494 58.100 -0.008 0.000 1.033 230 Y CB 1.473 39.953 38.460 0.033 0.000 1.259 230 Y HN 0.343 nan 8.280 nan 0.000 0.461 231 Y N 0.299 120.711 120.300 0.187 0.000 2.509 231 Y HA -0.085 4.462 4.550 -0.004 0.000 0.293 231 Y C 0.303 176.235 175.900 0.052 0.000 1.133 231 Y CA 0.406 58.557 58.100 0.084 0.000 1.283 231 Y CB 0.406 38.909 38.460 0.072 0.000 1.001 231 Y HN 0.547 nan 8.280 nan 0.000 0.555 232 D N -0.286 120.264 120.400 0.249 0.000 2.601 232 D HA 0.189 4.826 4.640 -0.004 0.000 0.230 232 D C -0.842 175.496 176.300 0.064 0.000 1.106 232 D CA -0.975 53.097 54.000 0.120 0.000 0.873 232 D CB 1.511 42.366 40.800 0.092 0.000 1.515 232 D HN 0.097 nan 8.370 nan 0.000 0.468 237 Q N 0.035 119.673 119.800 -0.270 0.000 2.451 237 Q HA -0.228 4.109 4.340 -0.004 0.000 0.305 237 Q C 0.394 176.098 176.000 -0.493 0.000 1.345 237 Q CA 1.261 56.609 55.803 -0.759 0.000 0.854 237 Q CB -2.141 25.968 28.738 -1.047 0.000 1.162 237 Q HN 0.535 nan 8.270 nan 0.000 0.440 238 T N -5.551 108.948 114.554 -0.092 0.000 2.959 238 T HA 0.306 4.654 4.350 -0.004 0.000 0.254 238 T C 0.516 175.341 174.700 0.208 0.000 1.003 238 T CA 0.288 62.416 62.100 0.047 0.000 0.950 238 T CB 0.694 69.577 68.868 0.025 0.000 1.090 238 T HN 0.091 nan 8.240 nan 0.000 0.503 239 V N 2.922 123.015 119.914 0.298 0.000 2.313 239 V HA 0.447 4.564 4.120 -0.004 0.000 0.278 239 V C 0.100 176.427 176.094 0.389 0.000 1.017 239 V CA -0.887 61.608 62.300 0.324 0.000 0.823 239 V CB 0.890 32.894 31.823 0.302 0.000 1.010 239 V HN 0.359 nan 8.190 nan 0.000 0.443 240 S N 5.506 121.357 115.700 0.251 0.000 2.546 240 S HA 0.181 4.649 4.470 -0.004 0.000 0.290 240 S C 0.138 174.695 174.600 -0.072 0.000 1.290 240 S CA -0.003 58.199 58.200 0.003 0.000 1.069 240 S CB 0.250 63.454 63.200 0.006 0.000 0.846 240 S HN 0.765 nan 8.310 nan 0.000 0.495 241 M N 5.172 124.589 119.600 -0.305 0.000 2.194 241 M HA 0.221 4.699 4.480 -0.004 0.000 0.347 241 M C -0.292 175.879 176.300 -0.215 0.000 1.439 241 M CA 0.391 55.278 55.300 -0.688 0.000 1.131 241 M CB -0.495 31.853 32.600 -0.420 0.000 1.733 241 M HN 0.756 nan 8.290 nan 0.000 0.467 242 K N 2.928 123.146 120.400 -0.302 0.000 2.685 242 K HA 0.273 4.591 4.320 -0.004 0.000 0.290 242 K C -1.143 175.356 176.600 -0.168 0.000 1.018 242 K CA -0.904 55.244 56.287 -0.231 0.000 0.860 242 K CB 0.648 33.200 32.500 0.086 0.000 1.498 242 K HN 0.555 nan 8.250 nan 0.000 0.390 243 D N 0.838 121.101 120.400 -0.229 0.000 2.772 243 D HA -0.143 4.495 4.640 -0.004 0.000 0.233 243 D C -0.710 175.409 176.300 -0.302 0.000 1.143 243 D CA 1.368 55.273 54.000 -0.158 0.000 0.700 243 D CB -1.262 39.531 40.800 -0.011 0.000 1.076 243 D HN 0.724 nan 8.370 nan 0.000 0.430 244 N N -0.106 118.242 118.700 -0.587 0.000 3.254 244 N HA 0.208 4.945 4.740 -0.004 0.000 0.308 244 N C -0.524 174.380 175.510 -1.010 0.000 1.281 244 N CA -0.146 52.224 53.050 -1.134 0.000 1.212 244 N CB 0.546 38.605 38.487 -0.713 0.000 1.478 244 N HN 0.038 nan 8.380 nan 0.000 0.548 245 V N 0.413 119.917 119.914 -0.683 0.000 2.638 245 V HA 0.375 4.493 4.120 -0.004 0.000 0.306 245 V C 0.200 176.342 176.094 0.080 0.000 1.052 245 V CA -1.050 61.152 62.300 -0.163 0.000 0.885 245 V CB 2.208 33.977 31.823 -0.089 0.000 0.999 245 V HN 0.448 nan 8.190 nan 0.000 0.424 246 R N 6.247 126.857 120.500 0.183 0.000 2.357 246 R HA 0.422 4.760 4.340 -0.004 0.000 0.296 246 R C -2.325 173.962 176.300 -0.022 0.000 1.052 246 R CA -1.494 54.693 56.100 0.145 0.000 0.988 246 R CB 1.414 31.827 30.300 0.188 0.000 1.025 246 R HN 0.467 nan 8.270 nan 0.000 0.469 247 P HA -0.048 nan 4.420 nan 0.000 0.269 247 P C -0.412 176.828 177.300 -0.100 0.000 1.217 247 P CA 0.051 63.101 63.100 -0.084 0.000 0.783 247 P CB 0.576 32.209 31.700 -0.113 0.000 0.898 248 L N 1.689 122.865 121.223 -0.078 0.000 2.456 248 L HA 0.070 4.408 4.340 -0.004 0.000 0.272 248 L C 1.306 178.112 176.870 -0.107 0.000 1.189 248 L CA 0.094 54.871 54.840 -0.106 0.000 0.846 248 L CB -0.021 41.997 42.059 -0.069 0.000 1.111 248 L HN 0.311 nan 8.230 nan 0.000 0.475 249 Q N 2.119 121.845 119.800 -0.124 0.000 2.195 249 Q HA 0.358 4.695 4.340 -0.004 0.000 0.250 249 Q C -0.820 175.124 176.000 -0.095 0.000 0.988 249 Q CA -0.926 54.820 55.803 -0.095 0.000 0.911 249 Q CB 1.440 30.134 28.738 -0.073 0.000 1.258 249 Q HN 0.388 nan 8.270 nan 0.000 0.475 250 Q N 1.292 121.050 119.800 -0.069 0.000 2.267 250 Q HA 0.088 4.426 4.340 -0.004 0.000 0.255 250 Q C 0.940 176.900 176.000 -0.066 0.000 0.923 250 Q CA -0.254 55.508 55.803 -0.067 0.000 0.925 250 Q CB 1.091 29.801 28.738 -0.047 0.000 1.195 250 Q HN 0.494 nan 8.270 nan 0.000 0.417 251 L N 3.039 124.208 121.223 -0.090 0.000 2.043 251 L HA -0.199 4.139 4.340 -0.004 0.000 0.212 251 L C 1.198 178.046 176.870 -0.037 0.000 1.075 251 L CA 2.619 57.406 54.840 -0.089 0.000 0.752 251 L CB -0.934 41.058 42.059 -0.113 0.000 0.891 251 L HN 1.019 nan 8.230 nan 0.000 0.432 252 G N -1.661 107.120 108.800 -0.033 0.000 2.591 252 G HA2 -0.490 3.468 3.960 -0.004 0.000 0.298 252 G HA3 -0.490 3.468 3.960 -0.004 0.000 0.298 252 G C 0.770 175.665 174.900 -0.008 0.000 1.195 252 G CA 0.681 45.772 45.100 -0.014 0.000 0.989 252 G HN 0.341 nan 8.290 nan 0.000 0.551 253 Q N 0.903 120.706 119.800 0.005 0.000 2.331 253 Q HA 0.228 4.566 4.340 -0.004 0.000 0.203 253 Q C 1.831 177.841 176.000 0.016 0.000 0.944 253 Q CA 0.772 56.581 55.803 0.009 0.000 0.892 253 Q CB 0.018 28.765 28.738 0.015 0.000 0.983 253 Q HN 0.594 nan 8.270 nan 0.000 0.482 254 R N 0.603 121.120 120.500 0.028 0.000 2.758 254 R HA 0.097 4.435 4.340 -0.004 0.000 0.263 254 R C 0.260 176.580 176.300 0.033 0.000 1.010 254 R CA 0.911 57.041 56.100 0.050 0.000 1.114 254 R CB 0.046 30.400 30.300 0.090 0.000 0.985 254 R HN 0.145 nan 8.270 nan 0.000 0.439 255 T N -2.177 112.409 114.554 0.054 0.000 2.945 255 T HA 0.524 4.872 4.350 -0.004 0.000 0.286 255 T C -0.062 174.687 174.700 0.081 0.000 1.025 255 T CA -0.967 61.159 62.100 0.044 0.000 1.039 255 T CB 1.558 70.449 68.868 0.038 0.000 1.068 255 T HN 0.173 nan 8.240 nan 0.000 0.497 256 V N 2.928 122.878 119.914 0.060 0.000 2.547 256 V HA 0.566 4.684 4.120 -0.004 0.000 0.299 256 V C 0.406 176.573 176.094 0.121 0.000 1.040 256 V CA -0.986 61.384 62.300 0.118 0.000 0.913 256 V CB 1.058 32.908 31.823 0.046 0.000 0.992 256 V HN 0.978 nan 8.190 nan 0.000 0.449 257 I N 1.906 122.562 120.570 0.143 0.000 2.982 257 I HA 0.834 5.002 4.170 -0.004 0.000 0.312 257 I C -0.506 175.659 176.117 0.080 0.000 1.041 257 I CA -0.951 60.401 61.300 0.088 0.000 1.053 257 I CB 2.149 40.170 38.000 0.035 0.000 1.248 257 I HN 0.745 nan 8.210 nan 0.000 0.471 258 K N 1.415 121.793 120.400 -0.037 0.000 2.433 258 K HA 0.618 4.936 4.320 -0.004 0.000 0.252 258 K C -0.576 175.805 176.600 -0.365 0.000 1.015 258 K CA -0.696 55.440 56.287 -0.252 0.000 0.860 258 K CB 1.816 34.138 32.500 -0.297 0.000 1.359 258 K HN 0.812 nan 8.250 nan 0.000 0.452 259 S N 0.000 115.313 115.700 -0.645 0.000 2.498 259 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 259 S CA 0.000 57.835 58.200 -0.609 0.000 1.107 259 S CB 0.000 62.572 63.200 -1.047 0.000 0.593 259 S HN 0.000 nan 8.310 nan 0.000 0.517