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 2zjp_1_A DATA FIRST_RESID 33 DATA SEQUENCE LTEALPKTGG RNNRGRITSR FIGGGHKRLY RIIDFKRRDK SGVNAKVAAI DATA SEQUENCE EYDPNRSARI ALLHYADGEK RYILAPEGLT VGATVNAGPE AEPKLGNALP DATA SEQUENCE LRFVPVGAVV HALELVPGKG AQLARSAGTS VQVQGKESDY VIVRLPSGEL DATA SEQUENCE RRVHSECYAT IGAVGNAEHK NIVLGKAGRS RWLGRKPHQR GSAMNPVDHP DATA SEQUENCE HGGGEGRTGA GRVPVTPWGK PTKGLKTRRK RKTSDRFIVT 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.923 176.870 0.088 0.000 1.165 33 L CA 0.000 54.893 54.840 0.088 0.000 0.813 33 L CB 0.000 42.085 42.059 0.043 0.000 0.961 34 T N 2.291 116.923 114.554 0.130 0.000 3.168 34 T HA 0.505 4.855 4.350 -0.000 0.000 0.373 34 T C -1.194 173.589 174.700 0.138 0.000 1.681 34 T CA 0.409 62.573 62.100 0.107 0.000 1.135 34 T CB 1.113 70.035 68.868 0.090 0.000 1.477 34 T HN 0.997 nan 8.240 nan 0.000 0.480 35 E N 1.326 121.575 120.200 0.081 0.000 2.442 35 E HA 0.062 4.412 4.350 -0.000 0.000 0.177 35 E C -0.991 175.619 176.600 0.017 0.000 1.505 35 E CA 1.268 57.712 56.400 0.074 0.000 0.662 35 E CB -1.387 28.391 29.700 0.130 0.000 1.117 35 E HN 1.258 nan 8.360 nan 0.000 0.375 36 A N 3.868 126.679 122.820 -0.014 0.000 2.437 36 A HA 0.669 4.989 4.320 -0.000 0.000 0.293 36 A C -0.320 177.262 177.584 -0.004 0.000 1.038 36 A CA -0.722 51.280 52.037 -0.058 0.000 0.708 36 A CB 1.011 19.950 19.000 -0.101 0.000 1.251 36 A HN 0.282 nan 8.150 nan 0.000 0.409 37 L N 3.389 124.629 121.223 0.028 0.000 2.452 37 L HA 0.344 4.684 4.340 -0.000 0.000 0.267 37 L C -1.746 175.160 176.870 0.060 0.000 1.188 37 L CA -1.513 53.361 54.840 0.055 0.000 0.821 37 L CB 0.570 42.684 42.059 0.091 0.000 1.102 37 L HN 0.500 nan 8.230 nan 0.000 0.470 38 P HA 0.179 nan 4.420 nan 0.000 0.278 38 P C -1.289 176.035 177.300 0.040 0.000 1.238 38 P CA -0.552 62.570 63.100 0.037 0.000 0.794 38 P CB 1.597 33.311 31.700 0.023 0.000 0.955 39 K N 1.253 121.680 120.400 0.044 0.000 2.463 39 K HA 0.449 4.769 4.320 -0.000 0.000 0.255 39 K C -0.498 176.119 176.600 0.028 0.000 0.942 39 K CA -0.522 55.786 56.287 0.034 0.000 0.814 39 K CB 1.086 33.627 32.500 0.068 0.000 1.122 39 K HN 0.413 nan 8.250 nan 0.000 0.425 40 T N 1.510 116.072 114.554 0.013 0.000 2.862 40 T HA 0.693 5.043 4.350 -0.000 0.000 0.276 40 T C 0.100 174.811 174.700 0.018 0.000 0.974 40 T CA -0.342 61.767 62.100 0.016 0.000 0.966 40 T CB 0.605 69.477 68.868 0.007 0.000 1.072 40 T HN 0.636 nan 8.240 nan 0.000 0.538 41 G N -1.042 107.771 108.800 0.023 0.000 2.451 41 G HA2 0.590 4.550 3.960 -0.000 0.000 0.303 41 G HA3 0.590 4.550 3.960 -0.000 0.000 0.303 41 G C -0.100 174.810 174.900 0.016 0.000 1.166 41 G CA -0.446 44.669 45.100 0.026 0.000 0.884 41 G HN 1.130 nan 8.290 nan 0.000 0.514 42 G N 0.832 109.642 108.800 0.017 0.000 2.287 42 G HA2 0.386 4.346 3.960 -0.000 0.000 0.303 42 G HA3 0.386 4.346 3.960 -0.000 0.000 0.303 42 G C 0.172 175.079 174.900 0.011 0.000 2.212 42 G CA -0.617 44.489 45.100 0.009 0.000 0.928 42 G HN 0.730 nan 8.290 nan 0.000 0.440 43 R N 1.069 121.576 120.500 0.012 0.000 2.507 43 R HA 0.154 4.494 4.340 -0.000 0.000 0.298 43 R C 0.110 176.412 176.300 0.002 0.000 0.999 43 R CA -0.167 55.941 56.100 0.013 0.000 1.082 43 R CB -0.889 29.424 30.300 0.021 0.000 1.246 43 R HN 0.701 nan 8.270 nan 0.000 0.553 44 N N -0.261 118.438 118.700 -0.001 0.000 3.102 44 N HA 0.317 5.057 4.740 -0.000 0.000 0.299 44 N C -0.992 174.515 175.510 -0.005 0.000 1.482 44 N CA -0.923 52.124 53.050 -0.006 0.000 0.785 44 N CB 1.065 39.547 38.487 -0.009 0.000 1.680 44 N HN 0.019 nan 8.380 nan 0.000 0.594 45 N N -0.664 118.032 118.700 -0.006 0.000 3.369 45 N HA 0.238 4.978 4.740 -0.000 0.000 0.362 45 N C 0.483 175.989 175.510 -0.006 0.000 1.523 45 N CA -0.662 52.385 53.050 -0.006 0.000 0.684 45 N CB 0.523 39.007 38.487 -0.005 0.000 1.796 45 N HN 0.519 nan 8.380 nan 0.000 0.641 46 R N 0.343 120.840 120.500 -0.005 0.000 2.132 46 R HA -0.079 4.261 4.340 -0.000 0.000 0.233 46 R C 1.385 177.683 176.300 -0.005 0.000 1.125 46 R CA 2.177 58.275 56.100 -0.004 0.000 0.914 46 R CB -1.529 28.769 30.300 -0.004 0.000 0.845 46 R HN 0.717 nan 8.270 nan 0.000 0.431 47 G N 1.952 110.749 108.800 -0.004 0.000 2.466 47 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.204 47 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.204 47 G C 0.220 175.116 174.900 -0.007 0.000 1.600 47 G CA 0.467 45.564 45.100 -0.005 0.000 1.038 47 G HN 0.540 nan 8.290 nan 0.000 0.515 48 R N -0.371 120.125 120.500 -0.008 0.000 2.828 48 R HA 0.263 4.603 4.340 -0.000 0.000 0.270 48 R C 0.375 176.666 176.300 -0.014 0.000 1.244 48 R CA -0.713 55.380 56.100 -0.012 0.000 1.143 48 R CB -0.483 29.809 30.300 -0.013 0.000 1.128 48 R HN 0.392 nan 8.270 nan 0.000 0.587 49 I N 0.365 120.923 120.570 -0.021 0.000 2.474 49 I HA -0.005 4.165 4.170 -0.000 0.000 0.287 49 I C 0.253 176.354 176.117 -0.026 0.000 1.048 49 I CA 0.238 61.523 61.300 -0.025 0.000 1.383 49 I CB 1.347 39.324 38.000 -0.038 0.000 1.412 49 I HN 0.685 nan 8.210 nan 0.000 0.531 50 T N 4.262 118.804 114.554 -0.020 0.000 3.395 50 T HA -0.005 4.345 4.350 -0.000 0.000 0.230 50 T C 0.544 175.232 174.700 -0.018 0.000 0.958 50 T CA 0.131 62.222 62.100 -0.016 0.000 1.377 50 T CB 0.039 68.902 68.868 -0.008 0.000 1.124 50 T HN 0.606 nan 8.240 nan 0.000 0.425 51 S N 2.768 118.464 115.700 -0.006 0.000 2.466 51 S HA 0.190 4.660 4.470 -0.000 0.000 0.286 51 S C 0.312 174.911 174.600 -0.002 0.000 1.221 51 S CA -0.449 57.757 58.200 0.010 0.000 1.091 51 S CB -0.150 63.067 63.200 0.028 0.000 0.956 51 S HN 0.197 nan 8.310 nan 0.000 0.501 52 R N 2.799 123.283 120.500 -0.027 0.000 2.822 52 R HA 0.351 4.691 4.340 -0.000 0.000 0.277 52 R C 0.374 176.654 176.300 -0.033 0.000 1.102 52 R CA -0.123 55.875 56.100 -0.170 0.000 1.207 52 R CB 0.083 30.157 30.300 -0.377 0.000 1.139 52 R HN 0.675 nan 8.270 nan 0.000 0.557 53 F N -0.885 119.067 119.950 0.004 0.000 2.120 53 F HA -0.354 4.173 4.527 -0.000 0.000 0.303 53 F C 0.635 176.444 175.800 0.014 0.000 0.129 53 F CA 0.826 58.831 58.000 0.009 0.000 0.873 53 F CB -1.299 37.711 39.000 0.016 0.000 3.943 53 F HN 0.629 nan 8.300 nan 0.000 0.241 54 I N 1.171 121.907 120.570 0.276 0.000 3.539 54 I HA 0.093 4.263 4.170 -0.000 0.000 0.126 54 I C 0.556 176.735 176.117 0.103 0.000 0.980 54 I CA 1.396 62.788 61.300 0.153 0.000 2.747 54 I CB -0.608 37.469 38.000 0.128 0.000 1.156 54 I HN 1.316 nan 8.210 nan 0.000 0.344 55 G N 5.196 114.052 108.800 0.093 0.000 4.490 55 G HA2 0.490 4.450 3.960 -0.000 0.000 0.233 55 G HA3 0.490 4.450 3.960 -0.000 0.000 0.233 55 G C 0.547 175.493 174.900 0.076 0.000 1.027 55 G CA 0.211 45.352 45.100 0.068 0.000 0.829 55 G HN 1.143 nan 8.290 nan 0.000 0.343 56 G N -0.034 108.823 108.800 0.095 0.000 2.393 56 G HA2 0.607 4.567 3.960 -0.000 0.000 0.268 56 G HA3 0.607 4.567 3.960 -0.000 0.000 0.268 56 G C 0.614 175.581 174.900 0.113 0.000 1.472 56 G CA 0.405 45.574 45.100 0.115 0.000 1.059 56 G HN 1.435 nan 8.290 nan 0.000 0.555 57 G N -3.772 105.115 108.800 0.145 0.000 2.359 57 G HA2 0.387 4.347 3.960 -0.000 0.000 0.314 57 G HA3 0.387 4.347 3.960 -0.000 0.000 0.314 57 G C -0.369 174.628 174.900 0.162 0.000 1.364 57 G CA 0.680 45.862 45.100 0.136 0.000 0.978 57 G HN 1.160 nan 8.290 nan 0.000 0.615 58 H N -0.511 118.572 119.070 0.022 0.000 1.829 58 H HA 0.236 4.792 4.556 -0.000 0.000 0.154 58 H C 1.185 176.500 175.328 -0.021 0.000 0.995 58 H CA 1.450 57.482 56.048 -0.026 0.000 0.966 58 H CB 0.658 30.378 29.762 -0.071 0.000 0.844 58 H HN 0.752 nan 8.280 nan 0.000 0.340 59 K N 0.541 121.087 120.400 0.242 0.000 1.372 59 K HA -0.004 4.316 4.320 -0.000 0.000 0.094 59 K C -0.383 176.255 176.600 0.063 0.000 2.226 59 K CA 0.502 56.874 56.287 0.141 0.000 0.933 59 K CB -0.364 32.240 32.500 0.174 0.000 2.473 59 K HN 0.313 nan 8.250 nan 0.000 0.332 60 R N 1.186 121.706 120.500 0.034 0.000 2.767 60 R HA 0.111 4.451 4.340 -0.000 0.000 0.264 60 R C -0.264 176.057 176.300 0.034 0.000 0.987 60 R CA 0.306 56.411 56.100 0.008 0.000 1.114 60 R CB 0.146 30.460 30.300 0.023 0.000 0.976 60 R HN 0.113 nan 8.270 nan 0.000 0.437 61 L N -0.235 121.004 121.223 0.026 0.000 2.250 61 L HA 0.480 4.820 4.340 -0.000 0.000 0.252 61 L C -0.745 176.173 176.870 0.080 0.000 1.054 61 L CA -1.463 53.408 54.840 0.051 0.000 0.856 61 L CB 1.279 43.354 42.059 0.026 0.000 1.443 61 L HN 0.550 nan 8.230 nan 0.000 0.427 62 Y N 0.703 120.972 120.300 -0.051 0.000 2.432 62 Y HA 0.545 5.095 4.550 -0.000 0.000 0.322 62 Y C -0.644 175.185 175.900 -0.117 0.000 1.246 62 Y CA -0.704 57.355 58.100 -0.068 0.000 1.268 62 Y CB 1.292 39.722 38.460 -0.050 0.000 1.276 62 Y HN 0.339 nan 8.280 nan 0.000 0.499 63 R N 4.817 124.753 120.500 -0.939 0.000 2.549 63 R HA 0.384 4.724 4.340 -0.000 0.000 0.291 63 R C -1.416 174.390 176.300 -0.823 0.000 1.164 63 R CA -0.613 55.056 56.100 -0.718 0.000 0.973 63 R CB 1.187 31.064 30.300 -0.705 0.000 1.210 63 R HN 0.622 nan 8.270 nan 0.000 0.422 64 I N 4.207 124.522 120.570 -0.425 0.000 2.815 64 I HA 0.009 4.179 4.170 -0.000 0.000 0.291 64 I C 0.203 176.162 176.117 -0.264 0.000 1.209 64 I CA 0.781 61.930 61.300 -0.252 0.000 1.431 64 I CB 0.263 38.221 38.000 -0.070 0.000 1.351 64 I HN 0.478 nan 8.210 nan 0.000 0.585 65 I N 4.771 125.134 120.570 -0.345 0.000 2.607 65 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 65 I C -0.218 175.638 176.117 -0.435 0.000 1.129 65 I CA -0.735 60.404 61.300 -0.269 0.000 1.042 65 I CB 2.012 39.943 38.000 -0.114 0.000 1.242 65 I HN 0.531 nan 8.210 nan 0.000 0.421 66 D N 5.633 125.983 120.400 -0.083 0.000 2.487 66 D HA 0.065 4.705 4.640 -0.000 0.000 0.243 66 D C -0.104 176.373 176.300 0.295 0.000 1.154 66 D CA 1.189 55.204 54.000 0.025 0.000 0.876 66 D CB 0.667 41.550 40.800 0.137 0.000 1.161 66 D HN 0.491 nan 8.370 nan 0.000 0.478 67 F N 1.897 121.866 119.950 0.032 0.000 2.496 67 F HA -0.018 4.509 4.527 -0.000 0.000 0.274 67 F C 2.324 178.118 175.800 -0.009 0.000 0.924 67 F CA -0.680 57.329 58.000 0.015 0.000 1.147 67 F CB 0.135 39.143 39.000 0.014 0.000 0.969 67 F HN 0.290 nan 8.300 nan 0.000 0.749 68 K N 1.673 122.182 120.400 0.182 0.000 2.167 68 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 68 K C 0.535 177.124 176.600 -0.018 0.000 1.052 68 K CA 0.637 56.943 56.287 0.031 0.000 0.956 68 K CB -0.792 31.701 32.500 -0.013 0.000 0.735 68 K HN 0.137 nan 8.250 nan 0.000 0.451 69 R N 1.442 121.965 120.500 0.037 0.000 2.788 69 R HA -0.212 4.128 4.340 -0.000 0.000 0.258 69 R C -0.232 176.082 176.300 0.024 0.000 0.895 69 R CA 0.645 56.777 56.100 0.052 0.000 0.702 69 R CB -0.616 29.760 30.300 0.127 0.000 1.661 69 R HN 0.503 nan 8.270 nan 0.000 0.520 70 R N -0.132 120.341 120.500 -0.045 0.000 2.635 70 R HA -0.004 4.336 4.340 -0.000 0.000 0.241 70 R C 0.723 177.001 176.300 -0.037 0.000 0.941 70 R CA 0.360 56.422 56.100 -0.063 0.000 1.014 70 R CB 0.253 30.424 30.300 -0.216 0.000 1.517 70 R HN 0.460 nan 8.270 nan 0.000 0.594 71 D N 0.401 120.769 120.400 -0.054 0.000 2.339 71 D HA -0.020 4.620 4.640 -0.000 0.000 0.217 71 D C 0.891 177.133 176.300 -0.098 0.000 1.050 71 D CA 0.432 54.397 54.000 -0.059 0.000 0.856 71 D CB 0.364 41.134 40.800 -0.050 0.000 0.922 71 D HN -0.105 nan 8.370 nan 0.000 0.518 72 K N 0.307 120.629 120.400 -0.131 0.000 2.483 72 K HA 0.129 4.449 4.320 -0.000 0.000 0.206 72 K C 0.172 176.623 176.600 -0.248 0.000 1.086 72 K CA -0.121 55.992 56.287 -0.291 0.000 1.052 72 K CB 1.024 33.246 32.500 -0.463 0.000 0.904 72 K HN 0.209 nan 8.250 nan 0.000 0.557 73 S N -0.348 115.305 115.700 -0.078 0.000 2.564 73 S HA 0.447 4.917 4.470 -0.000 0.000 0.278 73 S C 1.137 175.713 174.600 -0.041 0.000 1.333 73 S CA 0.577 58.776 58.200 -0.002 0.000 1.048 73 S CB 1.149 64.441 63.200 0.152 0.000 0.900 73 S HN 0.452 nan 8.310 nan 0.000 0.505 74 G N 0.853 109.631 108.800 -0.037 0.000 2.159 74 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.227 74 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.227 74 G C -0.157 174.717 174.900 -0.045 0.000 0.986 74 G CA -0.122 44.958 45.100 -0.033 0.000 0.651 74 G HN 1.214 nan 8.290 nan 0.000 0.523 75 V N 1.077 120.947 119.914 -0.073 0.000 2.628 75 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 75 V C 0.097 176.221 176.094 0.050 0.000 1.045 75 V CA -1.391 60.881 62.300 -0.047 0.000 0.905 75 V CB 1.823 33.552 31.823 -0.157 0.000 0.997 75 V HN 0.263 nan 8.190 nan 0.000 0.436 76 N N 1.750 120.494 118.700 0.074 0.000 2.463 76 N HA 0.834 5.574 4.740 -0.000 0.000 0.270 76 N C -0.305 175.286 175.510 0.134 0.000 1.205 76 N CA -0.006 53.099 53.050 0.091 0.000 0.974 76 N CB 1.942 40.460 38.487 0.051 0.000 1.197 76 N HN 0.992 nan 8.380 nan 0.000 0.504 77 A N 0.519 123.390 122.820 0.085 0.000 2.608 77 A HA 0.603 4.923 4.320 -0.000 0.000 0.292 77 A C -1.337 176.242 177.584 -0.007 0.000 1.066 77 A CA -0.735 51.304 52.037 0.004 0.000 0.676 77 A CB 1.410 20.340 19.000 -0.117 0.000 1.277 77 A HN 0.564 nan 8.150 nan 0.000 0.413 78 K N 0.294 120.680 120.400 -0.023 0.000 2.435 78 K HA 0.583 4.903 4.320 -0.000 0.000 0.251 78 K C -1.052 175.528 176.600 -0.033 0.000 0.954 78 K CA -0.966 55.313 56.287 -0.012 0.000 0.820 78 K CB 2.524 35.029 32.500 0.007 0.000 1.292 78 K HN 0.363 nan 8.250 nan 0.000 0.436 79 V N 3.286 123.184 119.914 -0.027 0.000 2.393 79 V HA -0.070 4.050 4.120 -0.000 0.000 0.257 79 V C 1.184 177.254 176.094 -0.039 0.000 1.040 79 V CA 0.502 62.781 62.300 -0.034 0.000 1.097 79 V CB -0.405 31.408 31.823 -0.018 0.000 1.101 79 V HN 1.009 nan 8.190 nan 0.000 0.479 80 A N 4.874 127.657 122.820 -0.061 0.000 1.821 80 A HA 0.500 4.820 4.320 -0.000 0.000 0.215 80 A C 1.109 178.662 177.584 -0.052 0.000 1.214 80 A CA 1.350 53.349 52.037 -0.065 0.000 0.608 80 A CB -0.099 18.841 19.000 -0.099 0.000 0.862 80 A HN 1.244 nan 8.150 nan 0.000 0.448 81 A N -1.949 120.836 122.820 -0.059 0.000 2.606 81 A HA 0.633 4.953 4.320 -0.000 0.000 0.293 81 A C -1.183 176.391 177.584 -0.016 0.000 1.082 81 A CA -0.542 51.477 52.037 -0.030 0.000 0.685 81 A CB 0.614 19.599 19.000 -0.024 0.000 1.284 81 A HN 0.379 nan 8.150 nan 0.000 0.408 82 I N 1.997 122.574 120.570 0.012 0.000 2.337 82 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 82 I C 0.067 176.223 176.117 0.066 0.000 1.041 82 I CA -0.026 61.295 61.300 0.036 0.000 1.199 82 I CB 1.004 39.025 38.000 0.034 0.000 1.370 82 I HN 0.672 nan 8.210 nan 0.000 0.470 83 E N 4.257 124.511 120.200 0.090 0.000 2.280 83 E HA 0.277 4.627 4.350 -0.000 0.000 0.264 83 E C -1.302 175.375 176.600 0.129 0.000 1.064 83 E CA -0.730 55.742 56.400 0.119 0.000 0.900 83 E CB 1.760 31.547 29.700 0.146 0.000 1.123 83 E HN 0.386 nan 8.360 nan 0.000 0.418 84 Y N 1.421 121.737 120.300 0.027 0.000 2.331 84 Y HA 0.212 4.762 4.550 -0.000 0.000 0.338 84 Y C -1.103 174.797 175.900 0.000 0.000 0.976 84 Y CA -0.574 57.536 58.100 0.017 0.000 1.137 84 Y CB 0.951 39.418 38.460 0.012 0.000 1.172 84 Y HN 0.348 nan 8.280 nan 0.000 0.478 85 D N 8.840 129.076 120.400 -0.273 0.000 2.629 85 D HA 0.251 4.891 4.640 -0.000 0.000 0.250 85 D C -2.476 173.707 176.300 -0.195 0.000 1.126 85 D CA -1.203 52.718 54.000 -0.132 0.000 0.852 85 D CB 2.332 43.043 40.800 -0.148 0.000 1.335 85 D HN 0.330 nan 8.370 nan 0.000 0.518 86 P HA -0.014 nan 4.420 nan 0.000 0.300 86 P C 0.291 177.601 177.300 0.018 0.000 1.294 86 P CA -0.086 63.055 63.100 0.068 0.000 0.757 86 P CB 0.641 32.409 31.700 0.113 0.000 1.377 87 N N -2.243 116.496 118.700 0.066 0.000 2.653 87 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 87 N C 1.018 176.565 175.510 0.061 0.000 1.154 87 N CA 1.626 54.723 53.050 0.078 0.000 0.780 87 N CB -0.931 37.620 38.487 0.107 0.000 1.155 87 N HN 0.578 nan 8.380 nan 0.000 0.570 88 R N -0.851 119.657 120.500 0.014 0.000 2.851 88 R HA 0.046 4.386 4.340 -0.000 0.000 0.177 88 R C 0.171 176.452 176.300 -0.032 0.000 0.888 88 R CA 0.893 56.987 56.100 -0.010 0.000 1.326 88 R CB 0.133 30.404 30.300 -0.047 0.000 1.668 88 R HN 0.034 nan 8.270 nan 0.000 0.575 89 S N -0.417 115.240 115.700 -0.072 0.000 3.749 89 S HA -0.147 4.323 4.470 -0.000 0.000 0.348 89 S C -0.637 173.893 174.600 -0.117 0.000 1.045 89 S CA 0.579 58.763 58.200 -0.025 0.000 1.051 89 S CB -1.412 61.894 63.200 0.176 0.000 0.898 89 S HN 0.643 nan 8.310 nan 0.000 0.472 90 A N 0.927 123.575 122.820 -0.287 0.000 2.588 90 A HA 0.826 5.146 4.320 -0.000 0.000 0.290 90 A C -0.476 176.945 177.584 -0.272 0.000 1.136 90 A CA -0.966 50.950 52.037 -0.202 0.000 0.681 90 A CB 1.004 19.936 19.000 -0.113 0.000 1.282 90 A HN 0.531 nan 8.150 nan 0.000 0.421 91 R N -0.186 120.239 120.500 -0.126 0.000 2.410 91 R HA 0.627 4.967 4.340 -0.000 0.000 0.288 91 R C -1.103 175.177 176.300 -0.032 0.000 1.051 91 R CA -0.147 55.911 56.100 -0.069 0.000 1.021 91 R CB 0.876 31.175 30.300 -0.002 0.000 1.032 91 R HN 0.542 nan 8.270 nan 0.000 0.481 92 I N 2.095 122.668 120.570 0.005 0.000 2.420 92 I HA 0.289 4.459 4.170 -0.000 0.000 0.282 92 I C -0.204 175.967 176.117 0.091 0.000 1.019 92 I CA -0.679 60.661 61.300 0.067 0.000 1.130 92 I CB 1.806 39.868 38.000 0.103 0.000 1.262 92 I HN 0.636 nan 8.210 nan 0.000 0.454 93 A N 6.367 129.220 122.820 0.055 0.000 2.331 93 A HA 0.559 4.879 4.320 -0.000 0.000 0.283 93 A C -0.513 177.042 177.584 -0.047 0.000 1.142 93 A CA -0.414 51.627 52.037 0.007 0.000 0.812 93 A CB 0.836 19.837 19.000 0.002 0.000 1.074 93 A HN 0.664 nan 8.150 nan 0.000 0.497 94 L N 4.707 125.847 121.223 -0.139 0.000 2.397 94 L HA 0.386 4.726 4.340 -0.000 0.000 0.263 94 L C -0.342 176.399 176.870 -0.216 0.000 1.136 94 L CA -0.020 54.649 54.840 -0.284 0.000 1.019 94 L CB -0.711 41.062 42.059 -0.476 0.000 1.352 94 L HN 0.632 nan 8.230 nan 0.000 0.420 95 L N 2.566 123.665 121.223 -0.206 0.000 2.476 95 L HA 0.221 4.561 4.340 -0.000 0.000 0.264 95 L C -0.245 176.436 176.870 -0.315 0.000 1.224 95 L CA -0.236 54.465 54.840 -0.230 0.000 0.821 95 L CB 0.165 42.063 42.059 -0.268 0.000 1.101 95 L HN 0.563 nan 8.230 nan 0.000 0.488 96 H N -0.102 118.750 119.070 -0.363 0.000 2.689 96 H HA 0.408 4.964 4.556 -0.000 0.000 0.346 96 H C -1.277 173.888 175.328 -0.271 0.000 1.037 96 H CA -0.606 55.237 56.048 -0.341 0.000 1.234 96 H CB 0.798 30.455 29.762 -0.174 0.000 1.572 96 H HN 0.232 nan 8.280 nan 0.000 0.524 97 Y N 2.918 122.726 120.300 -0.819 0.000 2.304 97 Y HA 0.323 4.873 4.550 -0.000 0.000 0.327 97 Y C 1.623 177.130 175.900 -0.655 0.000 1.209 97 Y CA -0.143 57.633 58.100 -0.540 0.000 1.299 97 Y CB 1.009 39.290 38.460 -0.298 0.000 1.249 97 Y HN 0.866 nan 8.280 nan 0.000 0.519 98 A N 1.344 124.126 122.820 -0.065 0.000 2.186 98 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 98 A C 1.757 179.368 177.584 0.044 0.000 1.159 98 A CA 1.624 53.677 52.037 0.027 0.000 0.680 98 A CB -0.516 18.510 19.000 0.044 0.000 0.787 98 A HN 0.878 nan 8.150 nan 0.000 0.467 99 D N -0.988 119.416 120.400 0.007 0.000 2.081 99 D HA 0.058 4.698 4.640 -0.000 0.000 0.194 99 D C 1.727 178.080 176.300 0.089 0.000 0.986 99 D CA 2.264 56.285 54.000 0.034 0.000 0.837 99 D CB -0.083 40.730 40.800 0.021 0.000 0.985 99 D HN 0.534 nan 8.370 nan 0.000 0.448 100 G N 0.321 109.196 108.800 0.126 0.000 4.205 100 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.200 100 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.200 100 G C 0.004 175.093 174.900 0.315 0.000 1.190 100 G CA 0.260 45.527 45.100 0.278 0.000 0.861 100 G HN 0.413 nan 8.290 nan 0.000 0.326 101 E N 1.226 121.530 120.200 0.175 0.000 2.425 101 E HA 0.511 4.861 4.350 -0.000 0.000 0.258 101 E C -0.765 175.929 176.600 0.158 0.000 1.151 101 E CA 0.064 56.556 56.400 0.152 0.000 0.958 101 E CB 0.598 30.371 29.700 0.122 0.000 0.968 101 E HN 0.303 nan 8.360 nan 0.000 0.451 102 K N 1.476 121.938 120.400 0.103 0.000 2.545 102 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 102 K C -0.853 175.744 176.600 -0.005 0.000 0.948 102 K CA -0.524 55.767 56.287 0.006 0.000 0.827 102 K CB 1.954 34.438 32.500 -0.026 0.000 1.128 102 K HN 0.365 nan 8.250 nan 0.000 0.429 103 R N 2.670 123.152 120.500 -0.031 0.000 2.360 103 R HA 0.256 4.596 4.340 -0.000 0.000 0.318 103 R C -0.820 175.506 176.300 0.043 0.000 0.950 103 R CA -0.931 55.216 56.100 0.079 0.000 0.837 103 R CB 0.857 31.253 30.300 0.161 0.000 1.165 103 R HN 0.456 nan 8.270 nan 0.000 0.458 104 Y N 3.028 123.302 120.300 -0.044 0.000 2.811 104 Y HA 0.010 4.560 4.550 0.000 0.000 0.334 104 Y C 0.819 176.708 175.900 -0.018 0.000 1.247 104 Y CA 0.684 58.757 58.100 -0.045 0.000 1.526 104 Y CB 0.310 38.733 38.460 -0.061 0.000 1.284 104 Y HN 0.353 nan 8.280 nan 0.000 0.586 105 I N 3.918 124.571 120.570 0.138 0.000 2.582 105 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 105 I C -0.830 175.362 176.117 0.125 0.000 1.066 105 I CA -1.062 60.319 61.300 0.134 0.000 1.053 105 I CB 1.789 39.852 38.000 0.105 0.000 1.241 105 I HN 0.324 nan 8.210 nan 0.000 0.421 106 L N 4.794 126.108 121.223 0.151 0.000 2.593 106 L HA 0.116 4.456 4.340 -0.000 0.000 0.287 106 L C 0.538 177.462 176.870 0.089 0.000 1.243 106 L CA 0.206 55.114 54.840 0.113 0.000 0.890 106 L CB 0.014 42.152 42.059 0.130 0.000 1.134 106 L HN 0.697 nan 8.230 nan 0.000 0.502 107 A N 6.202 129.049 122.820 0.045 0.000 2.285 107 A HA 0.658 4.978 4.320 -0.000 0.000 0.310 107 A C -1.917 175.657 177.584 -0.017 0.000 1.266 107 A CA -1.477 50.576 52.037 0.027 0.000 0.832 107 A CB 0.395 19.407 19.000 0.020 0.000 1.163 107 A HN 0.524 nan 8.150 nan 0.000 0.499 108 P HA 0.035 nan 4.420 nan 0.000 0.302 108 P C -0.251 176.995 177.300 -0.090 0.000 1.301 108 P CA 0.054 63.064 63.100 -0.150 0.000 0.770 108 P CB 0.465 32.005 31.700 -0.267 0.000 1.458 109 E N -1.108 119.030 120.200 -0.103 0.000 2.046 109 E HA 0.465 4.815 4.350 -0.000 0.000 0.279 109 E C 0.523 177.100 176.600 -0.038 0.000 0.989 109 E CA 0.052 56.417 56.400 -0.059 0.000 0.798 109 E CB -0.408 29.256 29.700 -0.061 0.000 1.086 109 E HN 0.710 nan 8.360 nan 0.000 0.399 110 G N 4.396 113.184 108.800 -0.020 0.000 3.638 110 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.196 110 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.196 110 G C -0.113 174.785 174.900 -0.002 0.000 1.315 110 G CA -0.279 44.815 45.100 -0.010 0.000 0.944 110 G HN 0.465 nan 8.290 nan 0.000 0.434 111 L N 2.828 124.051 121.223 -0.001 0.000 2.593 111 L HA 0.395 4.735 4.340 -0.000 0.000 0.287 111 L C 1.431 178.304 176.870 0.005 0.000 1.243 111 L CA 1.138 55.982 54.840 0.006 0.000 0.890 111 L CB 0.543 42.610 42.059 0.013 0.000 1.134 111 L HN 0.671 nan 8.230 nan 0.000 0.502 112 T N -0.409 114.148 114.554 0.005 0.000 2.807 112 T HA 0.526 4.875 4.350 -0.000 0.000 0.277 112 T C -0.170 174.531 174.700 0.002 0.000 1.006 112 T CA -0.915 61.187 62.100 0.004 0.000 1.006 112 T CB 1.433 70.303 68.868 0.004 0.000 1.274 112 T HN 0.142 nan 8.240 nan 0.000 0.569 113 V N 1.370 121.284 119.914 0.000 0.000 2.485 113 V HA 0.501 4.621 4.120 -0.000 0.000 0.287 113 V C 1.443 177.534 176.094 -0.005 0.000 1.022 113 V CA 0.941 63.238 62.300 -0.004 0.000 1.067 113 V CB -0.295 31.525 31.823 -0.005 0.000 0.967 113 V HN 1.563 nan 8.190 nan 0.000 0.479 114 G N 3.443 112.239 108.800 -0.007 0.000 2.309 114 G HA2 0.182 4.142 3.960 -0.000 0.000 0.183 114 G HA3 0.182 4.142 3.960 -0.000 0.000 0.183 114 G C -0.079 174.821 174.900 -0.000 0.000 1.063 114 G CA -0.029 45.068 45.100 -0.005 0.000 0.768 114 G HN 1.335 nan 8.290 nan 0.000 0.490 115 A N -0.406 122.414 122.820 0.000 0.000 2.284 115 A HA 1.034 5.354 4.320 -0.000 0.000 0.317 115 A C 0.577 178.166 177.584 0.008 0.000 1.120 115 A CA 0.266 52.306 52.037 0.006 0.000 0.900 115 A CB 1.253 20.258 19.000 0.009 0.000 1.319 115 A HN 1.842 nan 8.150 nan 0.000 0.494 116 T N -1.450 113.112 114.554 0.014 0.000 2.791 116 T HA 0.630 4.980 4.350 -0.000 0.000 0.288 116 T C -0.736 173.981 174.700 0.027 0.000 0.999 116 T CA -0.505 61.606 62.100 0.019 0.000 0.952 116 T CB 0.515 69.393 68.868 0.017 0.000 0.938 116 T HN 0.626 nan 8.240 nan 0.000 0.444 117 V N 3.446 123.382 119.914 0.036 0.000 2.864 117 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 117 V C -0.321 175.818 176.094 0.075 0.000 1.073 117 V CA -0.928 61.405 62.300 0.055 0.000 0.956 117 V CB 2.068 33.928 31.823 0.063 0.000 1.023 117 V HN 1.053 nan 8.190 nan 0.000 0.435 118 N N 1.128 119.870 118.700 0.070 0.000 2.396 118 N HA 0.804 5.544 4.740 -0.000 0.000 0.275 118 N C -1.005 174.533 175.510 0.048 0.000 1.218 118 N CA 0.028 53.115 53.050 0.062 0.000 0.812 118 N CB 2.252 40.757 38.487 0.029 0.000 1.592 118 N HN 0.989 nan 8.380 nan 0.000 0.480 119 A N 0.513 123.350 122.820 0.029 0.000 2.344 119 A HA 0.980 5.300 4.320 -0.000 0.000 0.307 119 A C 0.206 177.769 177.584 -0.035 0.000 1.151 119 A CA -0.128 51.917 52.037 0.013 0.000 0.842 119 A CB 0.605 19.625 19.000 0.033 0.000 1.350 119 A HN 1.562 nan 8.150 nan 0.000 0.459 120 G N -0.613 108.130 108.800 -0.096 0.000 2.663 120 G HA2 0.025 3.985 3.960 -0.000 0.000 0.686 120 G HA3 0.025 3.985 3.960 -0.000 0.000 0.686 120 G C -1.609 173.127 174.900 -0.274 0.000 1.246 120 G CA -0.104 44.904 45.100 -0.153 0.000 0.795 120 G HN 0.706 nan 8.290 nan 0.000 0.627 121 P HA -0.063 nan 4.420 nan 0.000 0.215 121 P C 0.591 177.949 177.300 0.096 0.000 1.153 121 P CA 1.338 64.425 63.100 -0.023 0.000 0.853 121 P CB 0.120 31.913 31.700 0.155 0.000 0.788 122 E N 0.559 120.772 120.200 0.020 0.000 1.858 122 E HA 0.453 4.803 4.350 -0.000 0.000 0.267 122 E C -0.388 176.193 176.600 -0.032 0.000 1.215 122 E CA 0.085 56.470 56.400 -0.025 0.000 0.952 122 E CB -0.591 29.093 29.700 -0.026 0.000 1.058 122 E HN 0.218 nan 8.360 nan 0.000 0.407 123 A N 3.678 126.479 122.820 -0.033 0.000 2.500 123 A HA 0.223 4.543 4.320 -0.000 0.000 0.288 123 A C -0.665 176.905 177.584 -0.023 0.000 1.045 123 A CA -0.857 51.164 52.037 -0.026 0.000 0.830 123 A CB 0.735 19.718 19.000 -0.028 0.000 1.337 123 A HN 0.437 nan 8.150 nan 0.000 0.400 124 E N 2.947 123.134 120.200 -0.023 0.000 2.498 124 E HA 0.123 4.473 4.350 -0.000 0.000 0.252 124 E C -2.153 174.443 176.600 -0.006 0.000 1.025 124 E CA -1.197 55.191 56.400 -0.020 0.000 0.938 124 E CB 0.252 29.941 29.700 -0.018 0.000 0.947 124 E HN 0.300 nan 8.360 nan 0.000 0.478 125 P HA -0.141 nan 4.420 nan 0.000 0.212 125 P C -1.052 176.256 177.300 0.014 0.000 1.069 125 P CA 1.099 64.206 63.100 0.010 0.000 1.331 125 P CB 0.007 31.713 31.700 0.011 0.000 1.513 126 K N 1.492 121.904 120.400 0.019 0.000 2.466 126 K HA 0.456 4.776 4.320 -0.000 0.000 0.260 126 K C -0.259 176.365 176.600 0.040 0.000 1.011 126 K CA -1.253 55.048 56.287 0.024 0.000 0.871 126 K CB 1.556 34.067 32.500 0.018 0.000 1.404 126 K HN 0.072 nan 8.250 nan 0.000 0.450 127 L N 1.503 122.753 121.223 0.044 0.000 2.499 127 L HA 0.043 4.383 4.340 -0.000 0.000 0.273 127 L C 1.302 178.214 176.870 0.069 0.000 1.195 127 L CA 1.148 56.028 54.840 0.066 0.000 0.882 127 L CB -0.074 42.013 42.059 0.047 0.000 1.133 127 L HN 1.145 nan 8.230 nan 0.000 0.483 128 G N 2.281 111.142 108.800 0.102 0.000 2.490 128 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.214 128 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.214 128 G C 0.460 175.402 174.900 0.069 0.000 1.151 128 G CA -0.343 44.811 45.100 0.091 0.000 0.684 128 G HN 0.584 nan 8.290 nan 0.000 0.518 129 N N 2.007 120.737 118.700 0.049 0.000 2.344 129 N HA 0.476 5.216 4.740 -0.000 0.000 0.236 129 N C 0.347 175.864 175.510 0.012 0.000 1.279 129 N CA 1.054 54.122 53.050 0.031 0.000 0.882 129 N CB 0.847 39.345 38.487 0.018 0.000 1.110 129 N HN 1.117 nan 8.380 nan 0.000 0.436 130 A N 0.865 123.683 122.820 -0.003 0.000 2.355 130 A HA 0.850 5.170 4.320 -0.000 0.000 0.324 130 A C -0.442 177.079 177.584 -0.105 0.000 1.117 130 A CA -0.673 51.349 52.037 -0.025 0.000 0.785 130 A CB 0.877 19.902 19.000 0.042 0.000 1.254 130 A HN 0.688 nan 8.150 nan 0.000 0.453 131 L N -1.174 119.976 121.223 -0.123 0.000 2.789 131 L HA 0.644 4.984 4.340 -0.000 0.000 0.258 131 L C -3.146 173.635 176.870 -0.148 0.000 0.966 131 L CA -1.893 52.833 54.840 -0.191 0.000 0.916 131 L CB 2.015 44.061 42.059 -0.023 0.000 1.475 131 L HN 0.454 nan 8.230 nan 0.000 0.418 132 P HA 0.181 nan 4.420 nan 0.000 0.271 132 P C 0.807 178.012 177.300 -0.158 0.000 1.218 132 P CA -0.336 62.630 63.100 -0.223 0.000 0.780 132 P CB 1.256 32.674 31.700 -0.471 0.000 0.901 133 L N 2.257 123.412 121.223 -0.113 0.000 2.081 133 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 133 L C 2.850 179.699 176.870 -0.036 0.000 1.080 133 L CA 1.932 56.736 54.840 -0.060 0.000 0.754 133 L CB -1.085 40.933 42.059 -0.068 0.000 0.893 133 L HN 0.458 nan 8.230 nan 0.000 0.433 134 R N 0.086 120.521 120.500 -0.108 0.000 2.139 134 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 134 R C 1.958 178.369 176.300 0.186 0.000 1.145 134 R CA 1.826 57.902 56.100 -0.039 0.000 0.976 134 R CB -0.778 29.418 30.300 -0.173 0.000 0.866 134 R HN 0.353 nan 8.270 nan 0.000 0.449 135 F N 1.213 121.148 119.950 -0.026 0.000 2.505 135 F HA 0.183 4.710 4.527 0.000 0.000 0.289 135 F C 0.728 176.511 175.800 -0.029 0.000 1.101 135 F CA -0.808 57.172 58.000 -0.033 0.000 1.446 135 F CB 0.548 39.514 39.000 -0.057 0.000 1.123 135 F HN -0.214 nan 8.300 nan 0.000 0.564 136 V N 3.045 123.050 119.914 0.153 0.000 2.529 136 V HA 0.008 4.128 4.120 -0.000 0.000 0.292 136 V C -2.106 174.026 176.094 0.064 0.000 1.028 136 V CA -1.337 61.010 62.300 0.079 0.000 1.074 136 V CB -0.000 31.844 31.823 0.036 0.000 0.958 136 V HN -0.119 nan 8.190 nan 0.000 0.481 137 P HA 0.068 nan 4.420 nan 0.000 0.268 137 P C -0.273 177.046 177.300 0.031 0.000 1.204 137 P CA -0.177 62.945 63.100 0.037 0.000 0.768 137 P CB 0.378 32.093 31.700 0.026 0.000 0.842 138 V N 3.902 123.834 119.914 0.030 0.000 2.479 138 V HA 0.180 4.300 4.120 -0.000 0.000 0.284 138 V C 1.565 177.672 176.094 0.022 0.000 0.981 138 V CA 1.903 64.219 62.300 0.026 0.000 1.139 138 V CB -0.959 30.880 31.823 0.026 0.000 0.947 138 V HN 1.049 nan 8.190 nan 0.000 0.468 139 G N 3.738 112.551 108.800 0.021 0.000 2.143 139 G HA2 0.022 3.982 3.960 -0.000 0.000 0.175 139 G HA3 0.022 3.982 3.960 -0.000 0.000 0.175 139 G C 0.146 175.057 174.900 0.018 0.000 1.004 139 G CA -0.133 44.978 45.100 0.017 0.000 0.671 139 G HN 1.425 nan 8.290 nan 0.000 0.512 140 A N 0.154 122.987 122.820 0.022 0.000 2.301 140 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 140 A C 0.433 178.035 177.584 0.029 0.000 1.185 140 A CA -0.190 51.862 52.037 0.025 0.000 0.830 140 A CB 1.207 20.224 19.000 0.028 0.000 1.112 140 A HN 1.137 nan 8.150 nan 0.000 0.508 141 V N 5.039 124.974 119.914 0.034 0.000 2.353 141 V HA 0.351 4.471 4.120 -0.000 0.000 0.264 141 V C 0.663 176.807 176.094 0.084 0.000 1.049 141 V CA 0.022 62.348 62.300 0.043 0.000 0.896 141 V CB -0.147 31.693 31.823 0.028 0.000 1.025 141 V HN 0.826 nan 8.190 nan 0.000 0.475 142 V N 2.834 122.807 119.914 0.098 0.000 3.485 142 V HA 0.843 4.963 4.120 -0.000 0.000 0.293 142 V C -0.317 175.934 176.094 0.262 0.000 1.253 142 V CA -0.523 61.878 62.300 0.168 0.000 0.991 142 V CB 2.097 33.930 31.823 0.018 0.000 1.252 142 V HN 0.926 nan 8.190 nan 0.000 0.473 143 H N -2.560 116.497 119.070 -0.021 0.000 2.863 143 H HA 0.632 5.188 4.556 -0.000 0.000 0.274 143 H C 0.143 175.444 175.328 -0.045 0.000 1.457 143 H CA -0.617 55.408 56.048 -0.037 0.000 1.151 143 H CB 0.849 30.587 29.762 -0.040 0.000 1.844 143 H HN 2.183 nan 8.280 nan 0.000 0.562 144 A N -0.216 122.572 122.820 -0.053 0.000 2.905 144 A HA -0.201 4.119 4.320 -0.000 0.000 0.260 144 A C 0.186 177.692 177.584 -0.129 0.000 1.398 144 A CA 0.730 52.682 52.037 -0.141 0.000 0.840 144 A CB -2.514 16.378 19.000 -0.179 0.000 1.059 144 A HN 0.826 nan 8.150 nan 0.000 0.647 145 L N 0.553 121.718 121.223 -0.097 0.000 2.514 145 L HA 0.438 4.778 4.340 -0.000 0.000 0.280 145 L C 0.597 177.410 176.870 -0.095 0.000 1.223 145 L CA 0.963 55.750 54.840 -0.089 0.000 0.864 145 L CB 0.243 42.263 42.059 -0.065 0.000 1.118 145 L HN 0.463 nan 8.230 nan 0.000 0.494 146 E N 4.000 124.135 120.200 -0.107 0.000 2.254 146 E HA 0.387 4.737 4.350 -0.000 0.000 0.258 146 E C 0.071 176.602 176.600 -0.114 0.000 1.033 146 E CA -0.641 55.697 56.400 -0.103 0.000 0.893 146 E CB 1.378 31.008 29.700 -0.117 0.000 1.204 146 E HN 0.684 nan 8.360 nan 0.000 0.425 147 L N -0.071 121.103 121.223 -0.082 0.000 3.128 147 L HA 0.281 4.621 4.340 -0.000 0.000 0.277 147 L C -0.657 176.213 176.870 -0.001 0.000 1.171 147 L CA 0.014 54.825 54.840 -0.048 0.000 1.008 147 L CB 1.334 43.394 42.059 0.002 0.000 1.442 147 L HN 0.169 nan 8.230 nan 0.000 0.584 148 V N 0.160 120.067 119.914 -0.011 0.000 2.808 148 V HA 0.353 4.473 4.120 -0.000 0.000 0.308 148 V C -2.527 173.575 176.094 0.012 0.000 1.099 148 V CA -1.392 60.942 62.300 0.056 0.000 0.920 148 V CB 2.346 34.201 31.823 0.053 0.000 1.014 148 V HN -0.118 nan 8.190 nan 0.000 0.425 149 P HA 0.389 nan 4.420 nan 0.000 0.267 149 P C 0.378 177.664 177.300 -0.024 0.000 1.328 149 P CA 1.133 64.241 63.100 0.013 0.000 0.990 149 P CB 0.039 31.785 31.700 0.078 0.000 1.168 150 G N 2.719 111.486 108.800 -0.054 0.000 2.422 150 G HA2 0.083 4.043 3.960 -0.000 0.000 0.607 150 G HA3 0.083 4.043 3.960 -0.000 0.000 0.607 150 G C 0.041 174.938 174.900 -0.006 0.000 1.270 150 G CA -0.043 45.033 45.100 -0.041 0.000 0.992 150 G HN 0.447 nan 8.290 nan 0.000 0.499 151 K N -1.966 118.438 120.400 0.005 0.000 3.580 151 K HA 0.093 4.413 4.320 -0.000 0.000 0.288 151 K C 1.840 178.487 176.600 0.079 0.000 1.160 151 K CA 3.384 59.691 56.287 0.033 0.000 1.053 151 K CB -1.330 31.191 32.500 0.035 0.000 1.362 151 K HN 3.003 nan 8.250 nan 0.000 0.436 152 G N -1.916 106.930 108.800 0.077 0.000 2.566 152 G HA2 0.317 4.277 3.960 -0.000 0.000 0.599 152 G HA3 0.317 4.277 3.960 -0.000 0.000 0.599 152 G C -0.149 174.828 174.900 0.127 0.000 1.292 152 G CA 0.111 45.315 45.100 0.173 0.000 0.922 152 G HN 1.133 nan 8.290 nan 0.000 0.514 153 A N -0.735 122.159 122.820 0.123 0.000 2.386 153 A HA 0.679 4.999 4.320 -0.000 0.000 0.248 153 A C 1.052 178.577 177.584 -0.098 0.000 1.082 153 A CA 1.139 53.134 52.037 -0.070 0.000 0.789 153 A CB 0.731 19.605 19.000 -0.211 0.000 1.025 153 A HN 0.834 nan 8.150 nan 0.000 0.490 154 Q N 0.231 119.975 119.800 -0.093 0.000 2.288 154 Q HA 0.284 4.624 4.340 -0.000 0.000 0.256 154 Q C -0.229 175.717 176.000 -0.090 0.000 0.835 154 Q CA 0.134 55.898 55.803 -0.065 0.000 0.958 154 Q CB 0.341 29.069 28.738 -0.018 0.000 1.125 154 Q HN 0.758 nan 8.270 nan 0.000 0.513 155 L N -0.183 120.981 121.223 -0.098 0.000 2.335 155 L HA 0.691 5.031 4.340 -0.000 0.000 0.268 155 L C -0.006 176.807 176.870 -0.096 0.000 1.016 155 L CA -1.160 53.633 54.840 -0.078 0.000 0.805 155 L CB 0.768 42.797 42.059 -0.051 0.000 1.311 155 L HN 0.007 nan 8.230 nan 0.000 0.456 156 A N 1.266 124.049 122.820 -0.061 0.000 1.759 156 A HA -0.186 4.134 4.320 -0.000 0.000 0.234 156 A C 0.828 178.374 177.584 -0.063 0.000 1.288 156 A CA 1.586 53.599 52.037 -0.041 0.000 0.717 156 A CB -0.907 18.095 19.000 0.003 0.000 1.193 156 A HN 0.992 nan 8.150 nan 0.000 0.250 157 R N 0.704 121.158 120.500 -0.077 0.000 3.071 157 R HA 0.196 4.536 4.340 -0.000 0.000 0.138 157 R C 0.946 177.204 176.300 -0.071 0.000 0.826 157 R CA 0.463 56.506 56.100 -0.096 0.000 1.659 157 R CB -0.674 29.523 30.300 -0.172 0.000 1.678 157 R HN 1.346 nan 8.270 nan 0.000 0.514 158 S N 1.891 117.554 115.700 -0.062 0.000 2.572 158 S HA 0.374 4.844 4.470 -0.000 0.000 0.267 158 S C 0.719 175.266 174.600 -0.088 0.000 1.361 158 S CA -0.204 57.961 58.200 -0.060 0.000 1.009 158 S CB 0.744 63.915 63.200 -0.050 0.000 0.888 158 S HN 0.454 nan 8.310 nan 0.000 0.553 159 A N 1.357 124.108 122.820 -0.116 0.000 2.526 159 A HA 0.490 4.810 4.320 -0.000 0.000 0.267 159 A C 1.258 178.754 177.584 -0.148 0.000 1.095 159 A CA 0.110 52.064 52.037 -0.139 0.000 0.775 159 A CB -1.751 17.146 19.000 -0.172 0.000 1.036 159 A HN 2.519 nan 8.150 nan 0.000 0.510 160 G N 2.749 111.480 108.800 -0.115 0.000 2.963 160 G HA2 0.197 4.157 3.960 -0.000 0.000 0.262 160 G HA3 0.197 4.157 3.960 -0.000 0.000 0.262 160 G C -0.175 174.678 174.900 -0.078 0.000 1.043 160 G CA -0.036 45.005 45.100 -0.098 0.000 1.223 160 G HN 2.283 nan 8.290 nan 0.000 0.574 161 T N -1.419 113.093 114.554 -0.071 0.000 2.847 161 T HA 0.748 5.098 4.350 -0.000 0.000 0.291 161 T C -0.146 174.538 174.700 -0.027 0.000 0.998 161 T CA -0.342 61.732 62.100 -0.043 0.000 0.967 161 T CB 2.076 70.926 68.868 -0.030 0.000 0.954 161 T HN 0.889 nan 8.240 nan 0.000 0.441 162 S N 2.520 118.209 115.700 -0.018 0.000 2.667 162 S HA 0.590 5.060 4.470 -0.000 0.000 0.304 162 S C -0.455 174.148 174.600 0.005 0.000 1.135 162 S CA -0.763 57.434 58.200 -0.006 0.000 1.125 162 S CB 1.014 64.206 63.200 -0.014 0.000 0.996 162 S HN 0.742 nan 8.310 nan 0.000 0.474 163 V N 4.372 124.297 119.914 0.019 0.000 2.419 163 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 163 V C -0.177 175.930 176.094 0.022 0.000 1.017 163 V CA -0.865 61.445 62.300 0.017 0.000 0.844 163 V CB 1.219 33.050 31.823 0.013 0.000 1.011 163 V HN 0.845 nan 8.190 nan 0.000 0.429 164 Q N 4.185 123.995 119.800 0.018 0.000 2.298 164 Q HA 0.730 5.070 4.340 -0.000 0.000 0.181 164 Q C -0.522 175.488 176.000 0.018 0.000 1.004 164 Q CA -0.785 55.029 55.803 0.019 0.000 1.050 164 Q CB 0.781 29.529 28.738 0.017 0.000 1.254 164 Q HN 0.323 nan 8.270 nan 0.000 0.531 165 V N 1.936 121.862 119.914 0.019 0.000 2.350 165 V HA 0.123 4.243 4.120 -0.000 0.000 0.276 165 V C 0.725 176.834 176.094 0.026 0.000 1.028 165 V CA -0.646 61.667 62.300 0.022 0.000 0.860 165 V CB 0.982 32.818 31.823 0.022 0.000 0.990 165 V HN 0.680 nan 8.190 nan 0.000 0.453 166 Q N 3.107 122.926 119.800 0.032 0.000 2.016 166 Q HA 0.143 4.483 4.340 -0.000 0.000 0.200 166 Q C 1.029 177.051 176.000 0.037 0.000 0.978 166 Q CA 1.363 57.187 55.803 0.036 0.000 0.833 166 Q CB 0.211 28.978 28.738 0.049 0.000 0.895 166 Q HN 1.018 nan 8.270 nan 0.000 0.427 167 G N 0.350 109.175 108.800 0.042 0.000 2.270 167 G HA2 0.071 4.032 3.960 -0.000 0.000 0.295 167 G HA3 0.071 4.032 3.960 -0.000 0.000 0.295 167 G C -1.489 173.440 174.900 0.049 0.000 1.732 167 G CA -0.862 44.264 45.100 0.042 0.000 0.909 167 G HN 0.021 nan 8.290 nan 0.000 0.730 168 K N 0.906 121.334 120.400 0.047 0.000 2.436 168 K HA 0.205 4.525 4.320 -0.000 0.000 0.275 168 K C 0.949 177.584 176.600 0.058 0.000 0.999 168 K CA 0.398 56.717 56.287 0.053 0.000 0.980 168 K CB 0.976 33.506 32.500 0.049 0.000 0.919 168 K HN 0.684 nan 8.250 nan 0.000 0.484 169 E N 1.971 122.214 120.200 0.071 0.000 2.182 169 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 169 E C 0.670 177.309 176.600 0.064 0.000 0.933 169 E CA 0.380 56.820 56.400 0.067 0.000 0.940 169 E CB 0.465 30.211 29.700 0.076 0.000 0.945 169 E HN 0.607 nan 8.360 nan 0.000 0.477 170 S N -1.593 114.157 115.700 0.083 0.000 4.428 170 S HA 0.078 4.548 4.470 -0.000 0.000 0.199 170 S C 0.362 175.020 174.600 0.097 0.000 1.156 170 S CA 0.290 58.536 58.200 0.077 0.000 1.134 170 S CB -0.028 63.212 63.200 0.066 0.000 1.531 170 S HN 0.234 nan 8.310 nan 0.000 0.551 171 D N -0.813 119.683 120.400 0.159 0.000 2.531 171 D HA 0.273 4.913 4.640 -0.000 0.000 0.263 171 D C -0.682 175.736 176.300 0.197 0.000 1.057 171 D CA 0.364 54.478 54.000 0.190 0.000 0.909 171 D CB 0.462 41.430 40.800 0.279 0.000 1.236 171 D HN 0.296 nan 8.370 nan 0.000 0.494 172 Y N 1.073 121.405 120.300 0.054 0.000 2.387 172 Y HA 0.390 4.940 4.550 -0.000 0.000 0.330 172 Y C 0.278 176.202 175.900 0.040 0.000 1.133 172 Y CA -0.904 57.235 58.100 0.065 0.000 1.152 172 Y CB 1.661 40.161 38.460 0.067 0.000 1.215 172 Y HN -0.378 nan 8.280 nan 0.000 0.466 173 V N 5.181 125.153 119.914 0.097 0.000 2.370 173 V HA 0.336 4.456 4.120 -0.000 0.000 0.283 173 V C 0.057 176.195 176.094 0.075 0.000 1.023 173 V CA -1.027 61.311 62.300 0.062 0.000 0.857 173 V CB 1.031 32.857 31.823 0.004 0.000 0.985 173 V HN 0.554 nan 8.190 nan 0.000 0.443 174 I N 5.773 126.391 120.570 0.080 0.000 2.556 174 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 174 I C 0.250 176.399 176.117 0.055 0.000 1.114 174 I CA 0.041 61.388 61.300 0.078 0.000 1.418 174 I CB 1.052 39.102 38.000 0.083 0.000 1.394 174 I HN 0.565 nan 8.210 nan 0.000 0.552 175 V N 3.642 123.587 119.914 0.051 0.000 3.113 175 V HA 0.614 4.734 4.120 -0.000 0.000 0.316 175 V C -0.293 175.823 176.094 0.038 0.000 1.125 175 V CA -1.158 61.162 62.300 0.034 0.000 1.026 175 V CB 1.897 33.732 31.823 0.019 0.000 1.080 175 V HN 0.817 nan 8.190 nan 0.000 0.444 176 R N 1.828 122.344 120.500 0.026 0.000 2.287 176 R HA 0.593 4.933 4.340 -0.000 0.000 0.316 176 R C -0.953 175.357 176.300 0.015 0.000 1.050 176 R CA -0.602 55.511 56.100 0.021 0.000 0.983 176 R CB 0.563 30.870 30.300 0.012 0.000 1.140 176 R HN 0.877 nan 8.270 nan 0.000 0.528 177 L N 6.466 127.700 121.223 0.019 0.000 2.453 177 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 177 L C -0.922 175.951 176.870 0.005 0.000 1.182 177 L CA -1.464 53.383 54.840 0.012 0.000 0.858 177 L CB 0.833 42.903 42.059 0.019 0.000 1.120 177 L HN 0.522 nan 8.230 nan 0.000 0.474 178 P HA -0.162 nan 4.420 nan 0.000 0.226 178 P C 1.060 178.356 177.300 -0.007 0.000 1.146 178 P CA 1.208 64.303 63.100 -0.008 0.000 0.773 178 P CB 0.249 31.941 31.700 -0.015 0.000 0.772 179 S N -1.430 114.269 115.700 -0.002 0.000 2.468 179 S HA 0.360 4.830 4.470 -0.000 0.000 0.226 179 S C 1.175 175.776 174.600 0.002 0.000 1.051 179 S CA 0.531 58.731 58.200 0.000 0.000 0.943 179 S CB -0.673 62.529 63.200 0.004 0.000 0.810 179 S HN 0.309 nan 8.310 nan 0.000 0.509 180 G N 0.625 109.430 108.800 0.007 0.000 2.551 180 G HA2 0.214 4.174 3.960 -0.000 0.000 0.604 180 G HA3 0.214 4.174 3.960 -0.000 0.000 0.604 180 G C -0.807 174.112 174.900 0.031 0.000 1.116 180 G CA -0.182 44.922 45.100 0.006 0.000 1.285 180 G HN 0.641 nan 8.290 nan 0.000 0.586 181 E N 0.498 120.726 120.200 0.048 0.000 2.392 181 E HA 0.523 4.872 4.350 -0.000 0.000 0.281 181 E C -1.079 175.584 176.600 0.106 0.000 1.088 181 E CA -1.036 55.421 56.400 0.094 0.000 0.850 181 E CB 1.354 31.099 29.700 0.075 0.000 1.267 181 E HN 0.445 nan 8.360 nan 0.000 0.438 182 L N 2.963 124.282 121.223 0.161 0.000 2.313 182 L HA 0.659 4.999 4.340 -0.000 0.000 0.283 182 L C -0.489 176.442 176.870 0.101 0.000 1.013 182 L CA -1.004 53.924 54.840 0.148 0.000 0.816 182 L CB 1.313 43.518 42.059 0.244 0.000 1.236 182 L HN 0.300 nan 8.230 nan 0.000 0.419 183 R N 3.091 123.641 120.500 0.083 0.000 2.502 183 R HA 0.373 4.713 4.340 -0.000 0.000 0.300 183 R C -0.697 175.666 176.300 0.104 0.000 0.984 183 R CA -0.756 55.391 56.100 0.078 0.000 0.882 183 R CB 1.971 32.309 30.300 0.063 0.000 1.180 183 R HN 0.555 nan 8.270 nan 0.000 0.444 184 R N 1.733 122.310 120.500 0.129 0.000 2.309 184 R HA 0.241 4.581 4.340 -0.000 0.000 0.331 184 R C -0.186 176.388 176.300 0.455 0.000 1.116 184 R CA -0.124 56.114 56.100 0.230 0.000 0.970 184 R CB 0.422 30.802 30.300 0.132 0.000 1.024 184 R HN 0.155 nan 8.270 nan 0.000 0.472 185 V N 5.026 125.108 119.914 0.281 0.000 2.417 185 V HA 0.108 4.228 4.120 -0.000 0.000 0.291 185 V C 0.469 176.362 176.094 -0.335 0.000 1.024 185 V CA -1.031 61.301 62.300 0.052 0.000 0.861 185 V CB 1.262 33.036 31.823 -0.081 0.000 0.985 185 V HN 0.769 nan 8.190 nan 0.000 0.436 186 H N 2.732 121.138 119.070 -1.107 0.000 2.928 186 H HA 0.079 4.635 4.556 -0.000 0.000 0.338 186 H C 0.925 175.976 175.328 -0.462 0.000 1.047 186 H CA 0.096 55.427 56.048 -1.196 0.000 1.435 186 H CB 0.619 29.582 29.762 -1.331 0.000 1.428 186 H HN 0.631 nan 8.280 nan 0.000 0.590 187 S N 1.263 116.819 115.700 -0.241 0.000 2.906 187 S HA -0.026 4.444 4.470 -0.000 0.000 0.234 187 S C 0.759 175.271 174.600 -0.146 0.000 0.973 187 S CA -0.078 58.019 58.200 -0.173 0.000 1.036 187 S CB -0.358 62.774 63.200 -0.113 0.000 0.798 187 S HN 0.722 nan 8.310 nan 0.000 0.498 188 E N -0.120 120.011 120.200 -0.115 0.000 2.318 188 E HA 0.088 4.438 4.350 -0.000 0.000 0.193 188 E C 0.024 176.592 176.600 -0.054 0.000 0.998 188 E CA 0.061 56.451 56.400 -0.017 0.000 0.859 188 E CB 0.196 30.000 29.700 0.172 0.000 0.812 188 E HN 0.529 nan 8.360 nan 0.000 0.492 189 C N 1.019 120.222 119.300 -0.162 0.000 2.405 189 C HA 0.294 4.754 4.460 -0.000 0.000 0.365 189 C C 0.725 175.730 174.990 0.025 0.000 1.233 189 C CA -0.845 58.082 59.018 -0.152 0.000 2.230 189 C CB -0.122 27.471 27.740 -0.246 0.000 2.443 189 C HN 0.281 nan 8.230 nan 0.000 0.556 190 Y N 1.065 121.287 120.300 -0.130 0.000 2.188 190 Y HA 0.491 5.041 4.550 -0.000 0.000 0.360 190 Y C 0.768 176.597 175.900 -0.119 0.000 1.324 190 Y CA -0.732 57.299 58.100 -0.115 0.000 1.726 190 Y CB 0.441 38.854 38.460 -0.078 0.000 1.536 190 Y HN 0.759 nan 8.280 nan 0.000 0.628 191 A N 0.060 122.926 122.820 0.077 0.000 2.586 191 A HA 0.432 4.752 4.320 -0.000 0.000 0.296 191 A C -1.261 176.258 177.584 -0.107 0.000 1.040 191 A CA -0.792 51.211 52.037 -0.056 0.000 0.701 191 A CB 0.817 19.772 19.000 -0.075 0.000 1.277 191 A HN 0.487 nan 8.150 nan 0.000 0.413 192 T N 2.927 117.317 114.554 -0.272 0.000 2.837 192 T HA 0.496 4.846 4.350 -0.000 0.000 0.285 192 T C 0.450 175.001 174.700 -0.248 0.000 0.984 192 T CA -0.329 61.599 62.100 -0.286 0.000 1.049 192 T CB 0.417 69.065 68.868 -0.366 0.000 0.947 192 T HN 0.445 nan 8.240 nan 0.000 0.472 193 I N 3.141 123.707 120.570 -0.007 0.000 2.588 193 I HA 0.424 4.594 4.170 -0.000 0.000 0.283 193 I C 1.319 177.592 176.117 0.259 0.000 1.119 193 I CA 0.883 62.241 61.300 0.095 0.000 1.419 193 I CB -0.201 37.835 38.000 0.061 0.000 1.394 193 I HN 0.986 nan 8.210 nan 0.000 0.562 194 G N 4.353 113.290 108.800 0.229 0.000 2.428 194 G HA2 0.313 4.273 3.960 -0.000 0.000 0.202 194 G HA3 0.313 4.273 3.960 -0.000 0.000 0.202 194 G C -1.143 173.778 174.900 0.035 0.000 1.247 194 G CA -0.163 45.015 45.100 0.130 0.000 1.020 194 G HN 1.287 nan 8.290 nan 0.000 0.529 195 A N -1.554 121.082 122.820 -0.306 0.000 2.589 195 A HA 0.898 5.218 4.320 -0.000 0.000 0.296 195 A C 0.038 177.354 177.584 -0.447 0.000 1.062 195 A CA 0.445 52.203 52.037 -0.466 0.000 0.686 195 A CB 1.131 20.035 19.000 -0.160 0.000 1.282 195 A HN 2.425 nan 8.150 nan 0.000 0.404 196 V N 0.850 120.500 119.914 -0.439 0.000 2.811 196 V HA 0.774 4.894 4.120 -0.000 0.000 0.302 196 V C 0.711 176.714 176.094 -0.151 0.000 1.063 196 V CA 1.022 63.174 62.300 -0.247 0.000 1.088 196 V CB 0.912 32.632 31.823 -0.172 0.000 0.982 196 V HN 1.648 nan 8.190 nan 0.000 0.485 197 G N 2.326 111.063 108.800 -0.105 0.000 2.482 197 G HA2 0.168 4.128 3.960 -0.000 0.000 0.184 197 G HA3 0.168 4.128 3.960 -0.000 0.000 0.184 197 G C 0.392 175.262 174.900 -0.050 0.000 1.331 197 G CA 0.142 45.197 45.100 -0.075 0.000 0.668 197 G HN 1.452 nan 8.290 nan 0.000 0.631 198 N N 0.404 119.091 118.700 -0.021 0.000 2.608 198 N HA 0.123 4.863 4.740 -0.000 0.000 0.273 198 N C 0.414 175.957 175.510 0.054 0.000 1.133 198 N CA 1.383 54.447 53.050 0.023 0.000 0.726 198 N CB -1.212 37.279 38.487 0.006 0.000 0.890 198 N HN 1.960 nan 8.380 nan 0.000 0.548 199 A N -0.089 122.762 122.820 0.052 0.000 5.821 199 A HA 0.005 4.325 4.320 -0.000 0.000 0.282 199 A C 0.044 177.657 177.584 0.048 0.000 2.032 199 A CA 1.682 53.757 52.037 0.064 0.000 0.715 199 A CB -1.316 17.749 19.000 0.108 0.000 1.178 199 A HN 1.549 nan 8.150 nan 0.000 0.370 200 E N -2.336 117.915 120.200 0.086 0.000 2.380 200 E HA 0.583 4.933 4.350 -0.000 0.000 0.281 200 E C -0.244 176.473 176.600 0.196 0.000 0.999 200 E CA 0.045 56.491 56.400 0.077 0.000 0.800 200 E CB 0.681 30.404 29.700 0.038 0.000 1.228 200 E HN 0.619 nan 8.360 nan 0.000 0.436 201 H N 2.001 121.084 119.070 0.022 0.000 2.543 201 H HA 0.043 4.599 4.556 -0.000 0.000 0.269 201 H C 1.038 176.374 175.328 0.013 0.000 1.005 201 H CA 0.162 56.223 56.048 0.022 0.000 1.146 201 H CB 0.711 30.485 29.762 0.021 0.000 1.353 201 H HN 0.199 nan 8.280 nan 0.000 0.595 202 K N 2.049 122.523 120.400 0.124 0.000 1.991 202 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 202 K C 1.738 178.367 176.600 0.049 0.000 1.045 202 K CA 1.903 58.230 56.287 0.067 0.000 0.937 202 K CB -0.051 32.475 32.500 0.043 0.000 0.720 202 K HN 0.351 nan 8.250 nan 0.000 0.438 203 N N 0.288 119.017 118.700 0.049 0.000 2.331 203 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 203 N C 0.139 175.664 175.510 0.026 0.000 1.019 203 N CA 0.762 53.832 53.050 0.033 0.000 0.881 203 N CB -0.504 38.003 38.487 0.033 0.000 0.972 203 N HN 0.213 nan 8.380 nan 0.000 0.435 204 I N 1.932 122.522 120.570 0.033 0.000 2.494 204 I HA -0.033 4.137 4.170 -0.000 0.000 0.289 204 I C 1.027 177.133 176.117 -0.018 0.000 1.106 204 I CA -0.381 60.920 61.300 0.002 0.000 1.369 204 I CB 0.874 38.862 38.000 -0.021 0.000 1.410 204 I HN 0.098 nan 8.210 nan 0.000 0.523 205 V N 5.453 125.356 119.914 -0.019 0.000 3.647 205 V HA 0.179 4.299 4.120 -0.000 0.000 0.279 205 V C 1.132 177.202 176.094 -0.040 0.000 1.314 205 V CA -0.124 62.161 62.300 -0.025 0.000 1.125 205 V CB -0.519 31.294 31.823 -0.017 0.000 0.907 205 V HN 0.821 nan 8.190 nan 0.000 0.434 206 L N 0.805 121.999 121.223 -0.047 0.000 3.737 206 L HA -0.265 4.075 4.340 -0.000 0.000 0.418 206 L C 1.530 178.360 176.870 -0.066 0.000 1.216 206 L CA 0.218 55.022 54.840 -0.060 0.000 0.915 206 L CB -2.414 39.598 42.059 -0.079 0.000 1.834 206 L HN 0.796 nan 8.230 nan 0.000 0.943 207 G N -0.306 108.468 108.800 -0.043 0.000 2.684 207 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.342 207 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.342 207 G C 0.583 175.445 174.900 -0.063 0.000 1.316 207 G CA 1.191 46.265 45.100 -0.043 0.000 0.994 207 G HN 0.316 nan 8.290 nan 0.000 0.541 208 K N 0.189 120.540 120.400 -0.082 0.000 2.531 208 K HA 0.733 5.053 4.320 -0.000 0.000 0.265 208 K C 1.207 177.722 176.600 -0.142 0.000 1.045 208 K CA 0.013 56.244 56.287 -0.094 0.000 1.040 208 K CB 0.480 32.933 32.500 -0.078 0.000 1.436 208 K HN 0.893 nan 8.250 nan 0.000 0.571 209 A N -0.420 122.315 122.820 -0.142 0.000 2.275 209 A HA 0.380 4.700 4.320 -0.000 0.000 0.276 209 A C 1.247 178.664 177.584 -0.279 0.000 1.232 209 A CA 1.255 53.183 52.037 -0.182 0.000 0.814 209 A CB -1.113 17.800 19.000 -0.146 0.000 1.145 209 A HN 0.811 nan 8.150 nan 0.000 0.508 210 G N -0.834 107.771 108.800 -0.326 0.000 3.163 210 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.227 210 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.227 210 G C 1.498 175.811 174.900 -0.978 0.000 1.300 210 G CA 1.507 46.292 45.100 -0.525 0.000 0.867 210 G HN 0.955 nan 8.290 nan 0.000 0.533 211 R N 1.405 121.379 120.500 -0.876 0.000 2.096 211 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 211 R C 3.111 178.957 176.300 -0.757 0.000 1.139 211 R CA 2.814 58.231 56.100 -1.139 0.000 0.952 211 R CB -0.472 29.553 30.300 -0.459 0.000 0.854 211 R HN 0.758 nan 8.270 nan 0.000 0.436 212 S N 0.482 115.943 115.700 -0.398 0.000 2.407 212 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 212 S C 1.670 176.198 174.600 -0.119 0.000 1.036 212 S CA 1.076 59.164 58.200 -0.187 0.000 1.013 212 S CB -0.423 62.688 63.200 -0.148 0.000 0.820 212 S HN 0.307 nan 8.310 nan 0.000 0.476 213 R N 0.522 120.868 120.500 -0.257 0.000 2.341 213 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 213 R C 1.351 177.885 176.300 0.390 0.000 1.082 213 R CA 0.534 56.616 56.100 -0.030 0.000 1.017 213 R CB -0.987 29.234 30.300 -0.131 0.000 0.860 213 R HN 0.749 nan 8.270 nan 0.000 0.473 214 W N -0.276 121.047 121.300 0.037 0.000 3.047 214 W HA 0.004 4.664 4.660 -0.000 0.000 0.250 214 W C 0.670 177.230 176.519 0.070 0.000 1.314 214 W CA -0.506 56.877 57.345 0.064 0.000 1.540 214 W CB 0.273 29.767 29.460 0.056 0.000 1.127 214 W HN 0.013 nan 8.180 nan 0.000 0.679 215 L N -1.443 119.954 121.223 0.290 0.000 3.327 215 L HA 0.440 4.780 4.340 -0.000 0.000 0.168 215 L C 1.355 178.312 176.870 0.145 0.000 1.196 215 L CA 0.785 55.737 54.840 0.187 0.000 0.848 215 L CB -1.063 41.080 42.059 0.139 0.000 1.459 215 L HN -0.259 nan 8.230 nan 0.000 0.574 216 G N -0.986 107.881 108.800 0.111 0.000 2.601 216 G HA2 0.519 4.479 3.960 -0.000 0.000 0.317 216 G HA3 0.519 4.479 3.960 -0.000 0.000 0.317 216 G C -0.710 174.246 174.900 0.094 0.000 1.246 216 G CA -0.484 44.676 45.100 0.100 0.000 1.012 216 G HN 0.028 nan 8.290 nan 0.000 0.494 217 R N -0.386 120.178 120.500 0.107 0.000 2.747 217 R HA 0.234 4.574 4.340 -0.000 0.000 0.278 217 R C 0.392 176.741 176.300 0.082 0.000 1.153 217 R CA -0.433 55.728 56.100 0.102 0.000 1.206 217 R CB 0.236 30.613 30.300 0.129 0.000 1.161 217 R HN 0.536 nan 8.270 nan 0.000 0.589 218 K N 1.153 121.591 120.400 0.064 0.000 2.550 218 K HA 0.020 4.340 4.320 -0.000 0.000 0.280 218 K C -2.483 174.130 176.600 0.022 0.000 0.987 218 K CA -0.466 55.829 56.287 0.014 0.000 1.048 218 K CB -0.162 32.347 32.500 0.015 0.000 0.879 218 K HN 0.246 nan 8.250 nan 0.000 0.491 219 P HA -0.083 nan 4.420 nan 0.000 0.302 219 P C -0.472 176.499 177.300 -0.548 0.000 1.301 219 P CA -0.025 62.918 63.100 -0.262 0.000 0.770 219 P CB 0.023 31.611 31.700 -0.187 0.000 1.458 220 H N -0.769 117.822 119.070 -0.798 0.000 3.025 220 H HA 0.029 4.585 4.556 -0.000 0.000 0.365 220 H C -0.190 175.032 175.328 -0.178 0.000 1.204 220 H CA 0.136 55.680 56.048 -0.840 0.000 1.406 220 H CB -0.255 29.228 29.762 -0.465 0.000 1.355 220 H HN 0.219 nan 8.280 nan 0.000 0.610 221 Q N 1.036 120.938 119.800 0.170 0.000 2.274 221 Q HA 0.261 4.601 4.340 -0.000 0.000 0.268 221 Q C -0.951 175.111 176.000 0.104 0.000 1.015 221 Q CA -0.662 55.227 55.803 0.143 0.000 0.775 221 Q CB 1.158 30.043 28.738 0.246 0.000 1.256 221 Q HN 0.655 nan 8.270 nan 0.000 0.442 222 R N 3.297 123.833 120.500 0.060 0.000 2.498 222 R HA 0.106 4.446 4.340 -0.000 0.000 0.334 222 R C 1.062 177.386 176.300 0.040 0.000 1.106 222 R CA 0.626 56.765 56.100 0.065 0.000 0.995 222 R CB 0.064 30.405 30.300 0.068 0.000 0.989 222 R HN 0.961 nan 8.270 nan 0.000 0.455 223 G N 1.771 110.546 108.800 -0.042 0.000 2.499 223 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.221 223 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.221 223 G C 1.244 176.267 174.900 0.205 0.000 1.109 223 G CA 0.777 45.839 45.100 -0.063 0.000 0.749 223 G HN 0.614 nan 8.290 nan 0.000 0.568 224 S N -0.348 115.471 115.700 0.198 0.000 2.711 224 S HA 0.412 4.882 4.470 -0.000 0.000 0.237 224 S C 1.523 176.191 174.600 0.114 0.000 0.971 224 S CA 0.866 59.174 58.200 0.181 0.000 0.964 224 S CB 0.102 63.391 63.200 0.148 0.000 0.775 224 S HN 0.666 nan 8.310 nan 0.000 0.540 225 A N 0.018 122.898 122.820 0.100 0.000 2.474 225 A HA 0.520 4.840 4.320 -0.000 0.000 0.221 225 A C 0.913 178.536 177.584 0.065 0.000 1.298 225 A CA -0.367 51.710 52.037 0.067 0.000 1.008 225 A CB 0.076 19.105 19.000 0.047 0.000 1.217 225 A HN 0.486 nan 8.150 nan 0.000 0.553 226 M N 0.303 119.954 119.600 0.085 0.000 2.219 226 M HA 0.357 4.837 4.480 -0.000 0.000 0.203 226 M C -0.368 175.982 176.300 0.083 0.000 1.009 226 M CA -0.369 54.977 55.300 0.076 0.000 1.681 226 M CB -0.194 32.454 32.600 0.079 0.000 1.077 226 M HN 0.110 nan 8.290 nan 0.000 0.827 227 N N -0.028 118.723 118.700 0.085 0.000 2.292 227 N HA 0.322 5.062 4.740 -0.000 0.000 0.303 227 N C -2.413 173.142 175.510 0.076 0.000 1.140 227 N CA -1.658 51.433 53.050 0.069 0.000 0.788 227 N CB 0.886 39.401 38.487 0.047 0.000 1.361 227 N HN 0.124 nan 8.380 nan 0.000 0.489 228 P HA -0.159 nan 4.420 nan 0.000 0.218 228 P C 1.237 178.557 177.300 0.034 0.000 1.146 228 P CA 0.922 64.046 63.100 0.039 0.000 0.820 228 P CB 0.427 32.143 31.700 0.026 0.000 0.778 229 V N -0.152 119.785 119.914 0.038 0.000 2.379 229 V HA -0.146 3.974 4.120 -0.000 0.000 0.243 229 V C 1.894 178.016 176.094 0.045 0.000 1.035 229 V CA 1.977 64.297 62.300 0.033 0.000 1.035 229 V CB -1.053 30.786 31.823 0.027 0.000 0.673 229 V HN 0.103 nan 8.190 nan 0.000 0.457 230 D N -1.141 119.296 120.400 0.062 0.000 2.194 230 D HA -0.013 4.627 4.640 -0.000 0.000 0.204 230 D C 0.717 177.105 176.300 0.146 0.000 0.964 230 D CA 1.162 55.207 54.000 0.076 0.000 0.846 230 D CB 0.068 40.904 40.800 0.060 0.000 0.962 230 D HN 0.537 nan 8.370 nan 0.000 0.490 231 H N -1.228 117.855 119.070 0.021 0.000 2.966 231 H HA 0.239 4.795 4.556 -0.000 0.000 0.347 231 H C -2.172 173.186 175.328 0.050 0.000 1.048 231 H CA -1.555 54.507 56.048 0.022 0.000 1.295 231 H CB 2.246 32.023 29.762 0.025 0.000 1.744 231 H HN -0.330 nan 8.280 nan 0.000 0.513 232 P HA -0.171 nan 4.420 nan 0.000 0.217 232 P C 0.362 177.595 177.300 -0.111 0.000 1.151 232 P CA 1.585 64.547 63.100 -0.230 0.000 0.849 232 P CB 0.075 31.648 31.700 -0.212 0.000 0.787 233 H N -1.590 117.157 119.070 -0.539 0.000 2.566 233 H HA 0.205 4.761 4.556 -0.000 0.000 0.280 233 H C 1.394 176.743 175.328 0.034 0.000 1.042 233 H CA -0.721 55.239 56.048 -0.146 0.000 1.168 233 H CB -0.089 29.674 29.762 0.002 0.000 1.340 233 H HN 0.148 nan 8.280 nan 0.000 0.597 234 G N -0.077 108.807 108.800 0.141 0.000 2.588 234 G HA2 0.367 4.327 3.960 -0.000 0.000 0.278 234 G HA3 0.367 4.327 3.960 -0.000 0.000 0.278 234 G C 0.447 175.394 174.900 0.078 0.000 1.307 234 G CA 0.028 45.210 45.100 0.136 0.000 1.016 234 G HN 0.477 nan 8.290 nan 0.000 0.503 235 G N -1.639 107.201 108.800 0.066 0.000 2.707 235 G HA2 0.433 4.393 3.960 -0.000 0.000 0.279 235 G HA3 0.433 4.393 3.960 -0.000 0.000 0.279 235 G C 0.724 175.643 174.900 0.032 0.000 1.345 235 G CA 0.681 45.807 45.100 0.042 0.000 0.912 235 G HN 2.739 nan 8.290 nan 0.000 0.563 236 G N -1.436 107.377 108.800 0.021 0.000 3.380 236 G HA2 0.337 4.297 3.960 -0.000 0.000 0.685 236 G HA3 0.337 4.297 3.960 -0.000 0.000 0.685 236 G C -0.154 174.755 174.900 0.014 0.000 1.136 236 G CA 0.856 45.964 45.100 0.014 0.000 1.011 236 G HN 1.529 nan 8.290 nan 0.000 0.471 237 E N 1.522 121.728 120.200 0.010 0.000 2.175 237 E HA 0.410 4.760 4.350 -0.000 0.000 0.247 237 E C 1.398 178.003 176.600 0.009 0.000 1.259 237 E CA 1.565 57.971 56.400 0.010 0.000 0.969 237 E CB -0.470 29.235 29.700 0.008 0.000 1.051 237 E HN 1.889 nan 8.360 nan 0.000 0.448 238 G N 4.383 113.189 108.800 0.011 0.000 2.013 238 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.076 238 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.076 238 G C -0.898 174.010 174.900 0.013 0.000 1.053 238 G CA -0.712 44.394 45.100 0.010 0.000 1.230 238 G HN 0.454 nan 8.290 nan 0.000 0.431 239 R N 1.299 121.805 120.500 0.010 0.000 2.531 239 R HA 0.543 4.883 4.340 -0.000 0.000 0.293 239 R C 0.047 176.349 176.300 0.004 0.000 1.124 239 R CA 0.010 56.118 56.100 0.013 0.000 0.945 239 R CB 1.755 32.063 30.300 0.014 0.000 1.195 239 R HN 0.845 nan 8.270 nan 0.000 0.433 240 T N -1.535 113.021 114.554 0.004 0.000 2.729 240 T HA 0.566 4.916 4.350 -0.000 0.000 0.298 240 T C 1.030 175.705 174.700 -0.042 0.000 1.013 240 T CA 0.135 62.221 62.100 -0.023 0.000 0.957 240 T CB 1.186 70.034 68.868 -0.033 0.000 1.130 240 T HN 0.742 nan 8.240 nan 0.000 0.526 241 G N -1.332 107.410 108.800 -0.096 0.000 4.398 241 G HA2 0.447 4.407 3.960 -0.000 0.000 0.224 241 G HA3 0.447 4.407 3.960 -0.000 0.000 0.224 241 G C -0.300 174.514 174.900 -0.143 0.000 0.991 241 G CA -0.149 44.883 45.100 -0.114 0.000 1.262 241 G HN 1.044 nan 8.290 nan 0.000 0.704 242 A N 0.116 122.820 122.820 -0.193 0.000 2.328 242 A HA 0.885 5.205 4.320 -0.000 0.000 0.318 242 A C 0.974 178.453 177.584 -0.176 0.000 1.347 242 A CA 0.377 52.328 52.037 -0.143 0.000 0.842 242 A CB 0.729 19.678 19.000 -0.086 0.000 1.148 242 A HN 1.799 nan 8.150 nan 0.000 0.499 243 G N 1.312 110.041 108.800 -0.119 0.000 4.241 243 G HA2 0.056 4.016 3.960 -0.000 0.000 0.193 243 G HA3 0.056 4.016 3.960 -0.000 0.000 0.193 243 G C 0.209 175.167 174.900 0.097 0.000 1.789 243 G CA 0.154 45.245 45.100 -0.016 0.000 1.025 243 G HN 1.263 nan 8.290 nan 0.000 0.346 244 R N -0.914 119.690 120.500 0.172 0.000 3.418 244 R HA -0.080 4.260 4.340 -0.000 0.000 0.274 244 R C 0.151 176.619 176.300 0.280 0.000 1.108 244 R CA 0.986 57.267 56.100 0.302 0.000 0.741 244 R CB -2.785 27.600 30.300 0.142 0.000 1.223 244 R HN 1.557 nan 8.270 nan 0.000 0.434 245 V N -2.933 117.168 119.914 0.312 0.000 2.994 245 V HA 0.879 4.999 4.120 -0.000 0.000 0.318 245 V C -1.580 174.453 176.094 -0.101 0.000 1.085 245 V CA -2.082 60.276 62.300 0.097 0.000 0.998 245 V CB 2.242 34.126 31.823 0.101 0.000 1.063 245 V HN -0.023 nan 8.190 nan 0.000 0.447 246 P HA 0.205 nan 4.420 nan 0.000 0.338 246 P C 1.005 178.366 177.300 0.101 0.000 1.308 246 P CA 0.273 63.394 63.100 0.036 0.000 0.753 246 P CB 0.891 32.615 31.700 0.039 0.000 1.579 247 V N -3.077 116.925 119.914 0.147 0.000 3.546 247 V HA 0.101 4.221 4.120 -0.000 0.000 0.272 247 V C 0.379 176.532 176.094 0.099 0.000 1.228 247 V CA 1.195 63.603 62.300 0.180 0.000 1.184 247 V CB -2.354 29.530 31.823 0.102 0.000 0.886 247 V HN 0.743 nan 8.190 nan 0.000 0.508 248 T N -3.124 111.475 114.554 0.076 0.000 2.821 248 T HA 0.516 4.866 4.350 -0.000 0.000 0.306 248 T C -3.322 171.443 174.700 0.108 0.000 1.313 248 T CA -1.295 60.857 62.100 0.087 0.000 1.012 248 T CB 1.912 70.843 68.868 0.105 0.000 1.298 248 T HN 0.125 nan 8.240 nan 0.000 0.502 249 P HA 0.181 nan 4.420 nan 0.000 0.247 249 P C -0.735 176.683 177.300 0.198 0.000 1.756 249 P CA -0.044 63.124 63.100 0.114 0.000 1.117 249 P CB -0.145 31.589 31.700 0.057 0.000 1.869 250 W N 3.505 124.812 121.300 0.011 0.000 4.740 250 W HA 0.229 4.889 4.660 -0.000 0.000 0.160 250 W C 0.089 176.620 176.519 0.020 0.000 1.012 250 W CA 1.758 59.111 57.345 0.014 0.000 1.686 250 W CB 0.567 30.035 29.460 0.013 0.000 0.528 250 W HN 0.486 nan 8.180 nan 0.000 1.041 251 G N 1.950 110.952 108.800 0.337 0.000 2.541 251 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 251 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 251 G C -0.074 174.920 174.900 0.157 0.000 1.286 251 G CA 0.063 45.295 45.100 0.220 0.000 0.894 251 G HN 0.120 nan 8.290 nan 0.000 0.575 252 K N -0.517 119.949 120.400 0.109 0.000 2.625 252 K HA 0.291 4.611 4.320 -0.000 0.000 0.202 252 K C -2.160 174.473 176.600 0.054 0.000 1.412 252 K CA 0.370 56.690 56.287 0.055 0.000 0.989 252 K CB -0.192 32.328 32.500 0.033 0.000 1.682 252 K HN 0.565 nan 8.250 nan 0.000 0.496 253 P HA -0.100 nan 4.420 nan 0.000 0.260 253 P C -0.237 177.097 177.300 0.056 0.000 1.185 253 P CA 1.386 64.516 63.100 0.050 0.000 0.763 253 P CB 0.528 32.260 31.700 0.052 0.000 0.776 254 T N -0.141 114.440 114.554 0.045 0.000 8.089 254 T HA -0.243 4.107 4.350 -0.000 0.000 0.315 254 T C 0.147 174.886 174.700 0.066 0.000 2.025 254 T CA 1.237 63.366 62.100 0.048 0.000 3.021 254 T CB -2.425 66.469 68.868 0.045 0.000 2.356 254 T HN 0.603 nan 8.240 nan 0.000 1.220 255 K N 2.437 122.889 120.400 0.086 0.000 2.268 255 K HA 0.570 4.890 4.320 -0.000 0.000 0.276 255 K C 1.256 177.918 176.600 0.104 0.000 1.080 255 K CA -0.155 56.212 56.287 0.133 0.000 0.910 255 K CB 1.256 33.893 32.500 0.227 0.000 1.163 255 K HN 0.462 nan 8.250 nan 0.000 0.465 256 G N 1.697 110.557 108.800 0.100 0.000 2.716 256 G HA2 0.123 4.083 3.960 -0.000 0.000 0.251 256 G HA3 0.123 4.083 3.960 -0.000 0.000 0.251 256 G C 0.501 175.437 174.900 0.060 0.000 1.224 256 G CA -0.293 44.845 45.100 0.062 0.000 0.891 256 G HN 0.624 nan 8.290 nan 0.000 0.561 257 L N -1.249 119.972 121.223 -0.003 0.000 3.227 257 L HA 0.275 4.615 4.340 -0.000 0.000 0.287 257 L C 1.271 178.132 176.870 -0.016 0.000 1.161 257 L CA -0.157 54.642 54.840 -0.068 0.000 1.048 257 L CB 0.295 42.208 42.059 -0.242 0.000 1.541 257 L HN 0.451 nan 8.230 nan 0.000 0.590 258 K N 1.752 122.155 120.400 0.005 0.000 2.319 258 K HA 0.187 4.507 4.320 -0.000 0.000 0.265 258 K C 0.080 176.706 176.600 0.044 0.000 1.000 258 K CA 0.230 56.526 56.287 0.015 0.000 0.943 258 K CB 0.946 33.454 32.500 0.013 0.000 0.950 258 K HN 0.053 nan 8.250 nan 0.000 0.485 259 T N 0.301 114.879 114.554 0.040 0.000 2.919 259 T HA 0.413 4.763 4.350 -0.000 0.000 0.282 259 T C -0.087 174.633 174.700 0.032 0.000 1.020 259 T CA -1.013 61.117 62.100 0.049 0.000 0.994 259 T CB 0.894 69.794 68.868 0.054 0.000 1.180 259 T HN 0.542 nan 8.240 nan 0.000 0.566 260 R N 1.224 121.741 120.500 0.029 0.000 2.298 260 R HA 0.562 4.902 4.340 -0.000 0.000 0.310 260 R C 0.572 176.880 176.300 0.013 0.000 1.068 260 R CA -0.453 55.657 56.100 0.017 0.000 0.957 260 R CB 0.614 30.922 30.300 0.014 0.000 1.003 260 R HN 0.800 nan 8.270 nan 0.000 0.454 261 R N 0.960 121.465 120.500 0.007 0.000 3.014 261 R HA 0.286 4.626 4.340 -0.000 0.000 0.262 261 R C -0.030 176.269 176.300 -0.001 0.000 1.066 261 R CA -1.017 55.086 56.100 0.005 0.000 0.939 261 R CB 0.603 30.909 30.300 0.010 0.000 1.372 261 R HN 0.212 nan 8.270 nan 0.000 0.431 262 K N 0.119 120.519 120.400 0.000 0.000 2.097 262 K HA 0.082 4.402 4.320 -0.000 0.000 0.205 262 K C 1.477 178.075 176.600 -0.004 0.000 1.050 262 K CA 0.931 57.215 56.287 -0.004 0.000 0.938 262 K CB 0.028 32.529 32.500 0.001 0.000 0.718 262 K HN 0.242 nan 8.250 nan 0.000 0.442 263 R N 1.151 121.654 120.500 0.005 0.000 2.319 263 R HA 0.024 4.364 4.340 -0.000 0.000 0.204 263 R C 1.610 177.911 176.300 0.001 0.000 0.954 263 R CA 0.563 56.669 56.100 0.010 0.000 1.066 263 R CB 0.079 30.390 30.300 0.019 0.000 0.991 263 R HN 0.053 nan 8.270 nan 0.000 0.486 264 K N 0.689 121.085 120.400 -0.007 0.000 2.166 264 K HA -0.024 4.296 4.320 -0.000 0.000 0.201 264 K C 1.679 178.261 176.600 -0.030 0.000 1.052 264 K CA 1.437 57.716 56.287 -0.013 0.000 0.969 264 K CB -0.102 32.392 32.500 -0.010 0.000 0.761 264 K HN 0.127 nan 8.250 nan 0.000 0.459 265 T N -2.543 111.990 114.554 -0.035 0.000 3.035 265 T HA 0.001 4.351 4.350 -0.000 0.000 0.268 265 T C 1.943 176.605 174.700 -0.064 0.000 1.109 265 T CA 1.288 63.356 62.100 -0.052 0.000 1.119 265 T CB -0.160 68.675 68.868 -0.054 0.000 0.900 265 T HN 0.079 nan 8.240 nan 0.000 0.503 266 S N 0.451 116.122 115.700 -0.049 0.000 2.503 266 S HA 0.120 4.590 4.470 -0.000 0.000 0.215 266 S C 0.486 175.076 174.600 -0.017 0.000 1.003 266 S CA -0.422 57.751 58.200 -0.045 0.000 0.910 266 S CB -0.366 62.821 63.200 -0.021 0.000 0.790 266 S HN 0.591 nan 8.310 nan 0.000 0.514 267 D N 1.683 122.071 120.400 -0.019 0.000 2.255 267 D HA 0.231 4.871 4.640 -0.000 0.000 0.249 267 D C -0.545 175.726 176.300 -0.049 0.000 1.078 267 D CA -0.026 53.968 54.000 -0.009 0.000 0.896 267 D CB 0.667 41.465 40.800 -0.002 0.000 1.194 267 D HN 0.051 nan 8.370 nan 0.000 0.429 268 R N 3.208 123.688 120.500 -0.033 0.000 2.502 268 R HA 0.264 4.604 4.340 -0.000 0.000 0.298 268 R C -0.820 175.475 176.300 -0.008 0.000 1.018 268 R CA -0.795 55.214 56.100 -0.151 0.000 0.899 268 R CB 0.337 30.549 30.300 -0.147 0.000 1.181 268 R HN 0.504 nan 8.270 nan 0.000 0.444 269 F N 1.851 121.806 119.950 0.009 0.000 2.349 269 F HA -0.200 4.327 4.527 -0.000 0.000 0.463 269 F C 1.399 177.204 175.800 0.008 0.000 1.204 269 F CA 0.209 58.214 58.000 0.008 0.000 1.483 269 F CB -1.490 37.515 39.000 0.008 0.000 2.274 269 F HN 0.660 nan 8.300 nan 0.000 0.756 270 I N -2.202 118.450 120.570 0.137 0.000 2.353 270 I HA 0.004 4.174 4.170 -0.000 0.000 0.248 270 I C 0.942 177.112 176.117 0.088 0.000 1.119 270 I CA 0.533 61.886 61.300 0.089 0.000 1.417 270 I CB -0.254 37.776 38.000 0.050 0.000 1.078 270 I HN 0.009 nan 8.210 nan 0.000 0.421 271 V N 3.493 123.468 119.914 0.103 0.000 2.614 271 V HA 0.229 4.349 4.120 -0.000 0.000 0.291 271 V C 0.733 176.867 176.094 0.068 0.000 1.049 271 V CA 0.361 62.707 62.300 0.077 0.000 1.038 271 V CB 0.162 32.030 31.823 0.076 0.000 0.980 271 V HN 0.869 nan 8.190 nan 0.000 0.481 272 T N 0.000 114.577 114.554 0.038 0.000 3.816 272 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 272 T CA 0.000 62.110 62.100 0.017 0.000 1.349 272 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 272 T HN 0.000 nan 8.240 nan 0.000 0.658