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 2fwv_1_A DATA FIRST_RESID 27 DATA SEQUENCE AAVERAKATA ARNIPAFDDL PVPADTANLR EGADLNNALL ALLPLVGVWR DATA SEQUENCE GEGEGRGPDG DYRFGQQIVV SHDGGDYLNW ESRSWRLTAT GDYQEPGLRE DATA SEQUENCE AGFWRFVXXX XXXXXXXAIE LLLAHSAGYV ELFYGRPRTQ SSWELVTDAL DATA SEQUENCE ARSRSGVLVG GAKRLYGIVE GGDLAYVEER VDADGGLVPH LSARLSRFVG 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.589 177.584 0.009 0.000 1.274 27 A CA 0.000 52.041 52.037 0.007 0.000 0.836 27 A CB 0.000 19.006 19.000 0.010 0.000 0.831 28 A N 0.199 123.025 122.820 0.010 0.000 1.930 28 A HA 0.203 4.522 4.320 -0.001 0.000 0.217 28 A C 1.997 179.586 177.584 0.007 0.000 1.175 28 A CA 2.056 54.101 52.037 0.013 0.000 0.627 28 A CB -0.767 18.242 19.000 0.016 0.000 0.815 28 A HN 0.826 nan 8.150 nan 0.000 0.443 29 V N 0.229 120.145 119.914 0.003 0.000 2.427 29 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 29 V C 2.551 178.640 176.094 -0.008 0.000 1.051 29 V CA 2.053 64.352 62.300 -0.003 0.000 1.048 29 V CB -0.618 31.203 31.823 -0.003 0.000 0.666 29 V HN 0.478 nan 8.190 nan 0.000 0.456 30 E N 0.073 120.269 120.200 -0.006 0.000 2.106 30 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 30 E C 2.410 179.001 176.600 -0.015 0.000 0.984 30 E CA 0.920 57.313 56.400 -0.011 0.000 0.806 30 E CB -0.254 29.442 29.700 -0.006 0.000 0.750 30 E HN 0.537 nan 8.360 nan 0.000 0.458 31 R N 0.371 120.867 120.500 -0.008 0.000 2.073 31 R HA -0.050 4.289 4.340 -0.001 0.000 0.234 31 R C 2.333 178.615 176.300 -0.029 0.000 1.134 31 R CA 1.250 57.344 56.100 -0.009 0.000 0.952 31 R CB -0.364 29.941 30.300 0.009 0.000 0.850 31 R HN 0.102 nan 8.270 nan 0.000 0.433 32 A N 1.473 124.279 122.820 -0.023 0.000 1.908 32 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 32 A C 2.079 179.631 177.584 -0.052 0.000 1.181 32 A CA 1.599 53.614 52.037 -0.036 0.000 0.627 32 A CB -0.392 18.596 19.000 -0.020 0.000 0.818 32 A HN 0.238 nan 8.150 nan 0.000 0.445 33 K N -0.446 119.928 120.400 -0.043 0.000 2.057 33 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 33 K C 2.204 178.763 176.600 -0.069 0.000 1.049 33 K CA 1.200 57.458 56.287 -0.049 0.000 0.931 33 K CB -0.331 32.148 32.500 -0.036 0.000 0.714 33 K HN 0.386 nan 8.250 nan 0.000 0.440 34 A N 0.634 123.411 122.820 -0.072 0.000 1.877 34 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 34 A C 2.230 179.718 177.584 -0.160 0.000 1.186 34 A CA 2.480 54.458 52.037 -0.098 0.000 0.620 34 A CB -1.263 17.692 19.000 -0.076 0.000 0.822 34 A HN 0.635 nan 8.150 nan 0.000 0.443 35 T N -2.588 111.866 114.554 -0.168 0.000 2.904 35 T HA 0.173 4.523 4.350 -0.001 0.000 0.267 35 T C 1.854 176.430 174.700 -0.208 0.000 1.059 35 T CA 1.433 63.387 62.100 -0.244 0.000 1.137 35 T CB -0.488 68.241 68.868 -0.231 0.000 0.879 35 T HN 0.587 nan 8.240 nan 0.000 0.467 36 A N 1.271 124.005 122.820 -0.144 0.000 2.125 36 A HA 0.478 4.797 4.320 -0.001 0.000 0.219 36 A C 2.518 180.034 177.584 -0.112 0.000 1.156 36 A CA 1.320 53.288 52.037 -0.116 0.000 0.671 36 A CB -0.978 17.974 19.000 -0.080 0.000 0.794 36 A HN 0.786 nan 8.150 nan 0.000 0.459 37 A N -0.811 121.934 122.820 -0.124 0.000 2.218 37 A HA 0.248 4.568 4.320 -0.001 0.000 0.209 37 A C 1.198 178.704 177.584 -0.131 0.000 1.168 37 A CA -0.174 51.798 52.037 -0.109 0.000 0.804 37 A CB 0.054 18.996 19.000 -0.096 0.000 0.834 37 A HN 0.492 nan 8.150 nan 0.000 0.482 38 R N -0.626 119.766 120.500 -0.180 0.000 2.758 38 R HA 0.552 4.891 4.340 -0.001 0.000 0.265 38 R C -0.886 175.310 176.300 -0.172 0.000 1.016 38 R CA -0.727 55.247 56.100 -0.209 0.000 1.040 38 R CB 0.794 30.879 30.300 -0.358 0.000 1.152 38 R HN 0.248 nan 8.270 nan 0.000 0.503 39 N N 0.429 119.043 118.700 -0.144 0.000 2.853 39 N HA 0.314 5.053 4.740 -0.001 0.000 0.258 39 N C -1.037 174.420 175.510 -0.088 0.000 1.444 39 N CA -0.845 52.137 53.050 -0.113 0.000 0.837 39 N CB 1.314 39.749 38.487 -0.086 0.000 1.489 39 N HN 0.539 nan 8.380 nan 0.000 0.529 40 I N -0.456 120.073 120.570 -0.068 0.000 2.696 40 I HA 0.405 4.575 4.170 -0.001 0.000 0.284 40 I C -1.812 174.272 176.117 -0.055 0.000 1.129 40 I CA -1.378 59.895 61.300 -0.045 0.000 1.410 40 I CB -0.241 37.736 38.000 -0.037 0.000 1.399 40 I HN 0.294 nan 8.210 nan 0.000 0.579 41 P HA 0.309 nan 4.420 nan 0.000 0.264 41 P C -0.824 176.403 177.300 -0.121 0.000 1.193 41 P CA 0.083 63.129 63.100 -0.091 0.000 0.763 41 P CB 0.703 32.344 31.700 -0.098 0.000 0.810 42 A N 2.886 125.624 122.820 -0.136 0.000 2.604 42 A HA 0.573 4.893 4.320 -0.001 0.000 0.295 42 A C -1.072 176.445 177.584 -0.110 0.000 1.067 42 A CA -0.620 51.338 52.037 -0.132 0.000 0.683 42 A CB 0.578 19.553 19.000 -0.043 0.000 1.281 42 A HN 0.244 nan 8.150 nan 0.000 0.407 43 F N 1.765 121.714 119.950 -0.002 0.000 2.572 43 F HA 0.228 4.755 4.527 -0.001 0.000 0.370 43 F C 1.327 177.124 175.800 -0.006 0.000 1.103 43 F CA 0.800 58.799 58.000 -0.002 0.000 1.286 43 F CB 0.901 39.903 39.000 0.004 0.000 1.105 43 F HN 0.673 nan 8.300 nan 0.000 0.583 44 D N -0.241 120.289 120.400 0.218 0.000 2.462 44 D HA 0.029 4.669 4.640 -0.001 0.000 0.221 44 D C 0.220 176.567 176.300 0.079 0.000 1.173 44 D CA -0.051 54.012 54.000 0.105 0.000 0.831 44 D CB -0.422 40.417 40.800 0.064 0.000 1.001 44 D HN 0.501 nan 8.370 nan 0.000 0.499 45 D N -0.068 120.382 120.400 0.084 0.000 2.535 45 D HA 0.124 4.763 4.640 -0.001 0.000 0.229 45 D C 0.252 176.544 176.300 -0.013 0.000 1.238 45 D CA -0.358 53.654 54.000 0.021 0.000 0.824 45 D CB -0.103 40.698 40.800 0.003 0.000 1.045 45 D HN 0.193 nan 8.370 nan 0.000 0.500 46 L N 0.853 122.079 121.223 0.005 0.000 2.352 46 L HA 0.407 4.746 4.340 -0.001 0.000 0.269 46 L C -1.081 175.791 176.870 0.004 0.000 1.034 46 L CA -1.822 53.013 54.840 -0.008 0.000 0.806 46 L CB 1.510 43.574 42.059 0.008 0.000 1.244 46 L HN -0.246 nan 8.230 nan 0.000 0.447 47 P HA -0.007 nan 4.420 nan 0.000 0.236 47 P C 0.030 177.337 177.300 0.011 0.000 1.177 47 P CA 0.418 63.521 63.100 0.004 0.000 0.773 47 P CB -0.014 31.687 31.700 0.001 0.000 0.878 48 V N -2.791 117.134 119.914 0.018 0.000 2.863 48 V HA 0.533 4.652 4.120 -0.001 0.000 0.307 48 V C -2.594 173.513 176.094 0.021 0.000 1.061 48 V CA -2.738 59.577 62.300 0.025 0.000 1.024 48 V CB -0.302 31.546 31.823 0.041 0.000 1.049 48 V HN -0.202 nan 8.190 nan 0.000 0.471 49 P HA 0.326 nan 4.420 nan 0.000 0.268 49 P C -0.137 177.160 177.300 -0.005 0.000 1.205 49 P CA 0.224 63.320 63.100 -0.008 0.000 0.771 49 P CB 0.338 32.019 31.700 -0.032 0.000 0.858 50 A N 2.838 125.654 122.820 -0.007 0.000 2.498 50 A HA 0.077 4.396 4.320 -0.001 0.000 0.239 50 A C 0.184 177.740 177.584 -0.046 0.000 1.068 50 A CA -0.142 51.896 52.037 0.001 0.000 0.766 50 A CB -0.305 18.697 19.000 0.003 0.000 1.003 50 A HN 0.481 nan 8.150 nan 0.000 0.497 51 D N 1.126 121.514 120.400 -0.020 0.000 2.455 51 D HA 0.297 4.936 4.640 -0.001 0.000 0.241 51 D C 0.174 176.417 176.300 -0.095 0.000 1.138 51 D CA 1.130 55.097 54.000 -0.054 0.000 0.877 51 D CB 0.842 41.649 40.800 0.011 0.000 1.187 51 D HN 0.470 nan 8.370 nan 0.000 0.451 52 T N -0.113 114.336 114.554 -0.176 0.000 2.848 52 T HA 0.565 4.914 4.350 -0.001 0.000 0.285 52 T C -0.165 174.495 174.700 -0.066 0.000 0.995 52 T CA -0.731 61.286 62.100 -0.138 0.000 0.970 52 T CB 1.150 69.913 68.868 -0.173 0.000 0.976 52 T HN 0.225 nan 8.240 nan 0.000 0.441 53 A N 4.344 127.137 122.820 -0.045 0.000 2.545 53 A HA 0.418 4.738 4.320 -0.001 0.000 0.277 53 A C 0.449 177.999 177.584 -0.057 0.000 1.301 53 A CA -0.413 51.604 52.037 -0.033 0.000 0.935 53 A CB -0.278 18.683 19.000 -0.065 0.000 1.093 53 A HN 0.634 nan 8.150 nan 0.000 0.519 54 N N 0.361 119.040 118.700 -0.036 0.000 2.533 54 N HA 0.275 5.014 4.740 -0.001 0.000 0.289 54 N C -0.051 175.457 175.510 -0.003 0.000 1.103 54 N CA -0.418 52.603 53.050 -0.049 0.000 0.877 54 N CB 1.177 39.617 38.487 -0.079 0.000 1.419 54 N HN 0.121 nan 8.380 nan 0.000 0.517 55 L N 2.706 123.934 121.223 0.008 0.000 2.622 55 L HA 0.093 4.433 4.340 -0.001 0.000 0.233 55 L C 1.704 178.582 176.870 0.014 0.000 1.156 55 L CA 0.493 55.354 54.840 0.035 0.000 0.866 55 L CB 0.003 42.064 42.059 0.003 0.000 0.980 55 L HN 0.342 nan 8.230 nan 0.000 0.448 56 R N -0.294 120.201 120.500 -0.008 0.000 2.276 56 R HA 0.107 4.446 4.340 -0.001 0.000 0.196 56 R C 0.003 176.295 176.300 -0.012 0.000 0.961 56 R CA 0.381 56.472 56.100 -0.014 0.000 1.024 56 R CB 0.285 30.567 30.300 -0.029 0.000 0.940 56 R HN 0.397 nan 8.270 nan 0.000 0.480 57 E N -0.470 119.724 120.200 -0.010 0.000 2.343 57 E HA 0.493 4.843 4.350 -0.001 0.000 0.270 57 E C -0.160 176.429 176.600 -0.018 0.000 0.895 57 E CA -0.447 55.941 56.400 -0.020 0.000 0.767 57 E CB 2.150 31.828 29.700 -0.037 0.000 1.248 57 E HN 0.142 nan 8.360 nan 0.000 0.440 58 G N 1.133 109.917 108.800 -0.026 0.000 2.584 58 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.229 58 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.229 58 G C -0.115 174.773 174.900 -0.020 0.000 1.320 58 G CA -0.520 44.552 45.100 -0.046 0.000 0.891 58 G HN 0.821 nan 8.290 nan 0.000 0.573 59 A N -0.155 122.637 122.820 -0.047 0.000 2.466 59 A HA 0.485 4.804 4.320 -0.001 0.000 0.238 59 A C 0.478 178.147 177.584 0.141 0.000 1.074 59 A CA 0.823 52.874 52.037 0.023 0.000 0.774 59 A CB -0.066 18.931 19.000 -0.005 0.000 1.015 59 A HN 0.791 nan 8.150 nan 0.000 0.498 60 D N 0.361 120.818 120.400 0.095 0.000 2.488 60 D HA 0.213 4.852 4.640 -0.001 0.000 0.238 60 D C 0.134 176.491 176.300 0.094 0.000 1.138 60 D CA 0.191 54.237 54.000 0.077 0.000 0.873 60 D CB 0.377 41.193 40.800 0.026 0.000 1.183 60 D HN 0.397 nan 8.370 nan 0.000 0.458 61 L N 3.363 124.559 121.223 -0.044 0.000 2.513 61 L HA 0.006 4.345 4.340 -0.001 0.000 0.272 61 L C 0.558 177.329 176.870 -0.164 0.000 1.187 61 L CA 0.038 54.694 54.840 -0.306 0.000 0.895 61 L CB 0.091 41.931 42.059 -0.365 0.000 1.147 61 L HN 0.280 nan 8.230 nan 0.000 0.483 62 N N 4.015 122.618 118.700 -0.161 0.000 2.454 62 N HA -0.129 4.610 4.740 -0.001 0.000 0.260 62 N C 0.953 176.417 175.510 -0.078 0.000 1.218 62 N CA 0.373 53.371 53.050 -0.087 0.000 0.904 62 N CB 0.355 38.795 38.487 -0.078 0.000 1.065 62 N HN 0.839 nan 8.380 nan 0.000 0.462 63 N N 3.384 122.058 118.700 -0.042 0.000 2.258 63 N HA -0.211 4.528 4.740 -0.001 0.000 0.187 63 N C 1.155 176.654 175.510 -0.018 0.000 1.012 63 N CA 1.359 54.390 53.050 -0.031 0.000 0.870 63 N CB 0.021 38.503 38.487 -0.008 0.000 0.977 63 N HN 0.656 nan 8.380 nan 0.000 0.434 64 A N 0.685 123.512 122.820 0.011 0.000 2.070 64 A HA -0.030 4.290 4.320 -0.001 0.000 0.220 64 A C 2.011 179.614 177.584 0.032 0.000 1.159 64 A CA 0.693 52.774 52.037 0.074 0.000 0.656 64 A CB -0.241 18.828 19.000 0.114 0.000 0.800 64 A HN 0.368 nan 8.150 nan 0.000 0.453 65 L N -0.542 120.642 121.223 -0.064 0.000 2.640 65 L HA 0.176 4.515 4.340 -0.001 0.000 0.230 65 L C 1.605 178.334 176.870 -0.236 0.000 1.123 65 L CA -0.227 54.527 54.840 -0.143 0.000 0.900 65 L CB -0.096 41.881 42.059 -0.136 0.000 1.146 65 L HN 0.315 nan 8.230 nan 0.000 0.484 66 L N 0.424 121.522 121.223 -0.208 0.000 2.079 66 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 66 L C 2.822 179.570 176.870 -0.203 0.000 1.081 66 L CA 1.365 56.100 54.840 -0.175 0.000 0.752 66 L CB -0.699 41.291 42.059 -0.115 0.000 0.896 66 L HN 0.365 nan 8.230 nan 0.000 0.433 67 A N -0.072 122.515 122.820 -0.387 0.000 2.070 67 A HA -0.094 4.225 4.320 -0.001 0.000 0.220 67 A C 2.042 179.603 177.584 -0.039 0.000 1.159 67 A CA 1.213 53.063 52.037 -0.312 0.000 0.656 67 A CB -0.417 18.100 19.000 -0.806 0.000 0.800 67 A HN 0.461 nan 8.150 nan 0.000 0.453 68 L N -0.835 120.243 121.223 -0.243 0.000 2.640 68 L HA 0.213 4.552 4.340 -0.001 0.000 0.230 68 L C 1.973 178.676 176.870 -0.279 0.000 1.123 68 L CA -0.044 54.573 54.840 -0.371 0.000 0.900 68 L CB -0.121 41.640 42.059 -0.496 0.000 1.146 68 L HN 0.465 nan 8.230 nan 0.000 0.484 69 L N 1.746 122.896 121.223 -0.121 0.000 2.043 69 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 69 L C -0.470 176.389 176.870 -0.017 0.000 1.075 69 L CA 1.845 56.632 54.840 -0.089 0.000 0.752 69 L CB -0.797 41.228 42.059 -0.057 0.000 0.891 69 L HN 0.188 nan 8.230 nan 0.000 0.432 70 P HA -0.123 nan 4.420 nan 0.000 0.225 70 P C 1.738 179.173 177.300 0.225 0.000 1.148 70 P CA 1.135 64.355 63.100 0.200 0.000 0.779 70 P CB 0.046 31.948 31.700 0.337 0.000 0.780 71 L N -1.633 119.567 121.223 -0.038 0.000 2.217 71 L HA -0.027 4.313 4.340 -0.001 0.000 0.211 71 L C 0.678 177.667 176.870 0.200 0.000 1.107 71 L CA 0.277 55.076 54.840 -0.069 0.000 0.783 71 L CB -0.545 41.111 42.059 -0.671 0.000 0.919 71 L HN -0.213 nan 8.230 nan 0.000 0.442 72 V N 0.918 120.863 119.914 0.052 0.000 2.557 72 V HA 0.386 4.505 4.120 -0.001 0.000 0.301 72 V C 0.723 176.828 176.094 0.019 0.000 1.026 72 V CA 0.819 63.146 62.300 0.045 0.000 1.137 72 V CB -0.162 31.665 31.823 0.007 0.000 0.917 72 V HN 0.491 nan 8.190 nan 0.000 0.484 73 G N 3.738 112.498 108.800 -0.065 0.000 2.369 73 G HA2 0.291 4.250 3.960 -0.001 0.000 0.293 73 G HA3 0.291 4.250 3.960 -0.001 0.000 0.293 73 G C -1.597 173.075 174.900 -0.381 0.000 1.301 73 G CA -0.480 44.421 45.100 -0.333 0.000 0.913 73 G HN 0.619 nan 8.290 nan 0.000 0.540 74 V N -0.066 119.562 119.914 -0.476 0.000 2.459 74 V HA 0.750 4.870 4.120 -0.001 0.000 0.295 74 V C -0.933 174.927 176.094 -0.390 0.000 1.029 74 V CA -0.325 61.821 62.300 -0.257 0.000 0.874 74 V CB 1.464 33.295 31.823 0.015 0.000 0.985 74 V HN 0.661 nan 8.190 nan 0.000 0.438 75 W N 4.008 125.351 121.300 0.072 0.000 2.656 75 W HA 0.803 5.463 4.660 -0.001 0.000 0.327 75 W C 0.085 176.651 176.519 0.078 0.000 1.041 75 W CA -0.633 56.762 57.345 0.085 0.000 1.229 75 W CB 1.702 31.199 29.460 0.063 0.000 1.397 75 W HN 0.285 nan 8.180 nan 0.000 0.479 76 R N 1.961 122.641 120.500 0.300 0.000 2.621 76 R HA 0.831 5.170 4.340 -0.001 0.000 0.284 76 R C -0.057 176.332 176.300 0.148 0.000 0.998 76 R CA -0.882 55.325 56.100 0.178 0.000 0.895 76 R CB 2.266 32.606 30.300 0.068 0.000 1.195 76 R HN 0.748 nan 8.270 nan 0.000 0.450 77 G N 1.083 109.933 108.800 0.084 0.000 2.364 77 G HA2 0.210 4.169 3.960 -0.001 0.000 0.286 77 G HA3 0.210 4.169 3.960 -0.001 0.000 0.286 77 G C -1.575 173.272 174.900 -0.089 0.000 1.241 77 G CA -0.602 44.510 45.100 0.021 0.000 0.887 77 G HN 0.415 nan 8.290 nan 0.000 0.484 78 E N -1.274 118.824 120.200 -0.170 0.000 2.336 78 E HA 0.634 4.983 4.350 -0.001 0.000 0.267 78 E C -0.312 175.955 176.600 -0.555 0.000 0.906 78 E CA -0.662 55.530 56.400 -0.346 0.000 0.781 78 E CB 2.510 32.062 29.700 -0.246 0.000 1.261 78 E HN 0.835 nan 8.360 nan 0.000 0.436 79 G N 0.607 108.755 108.800 -1.088 0.000 2.866 79 G HA2 0.538 4.497 3.960 -0.001 0.000 0.289 79 G HA3 0.538 4.497 3.960 -0.001 0.000 0.289 79 G C -1.322 172.841 174.900 -1.228 0.000 1.396 79 G CA -0.555 43.762 45.100 -1.305 0.000 0.848 79 G HN 0.406 nan 8.290 nan 0.000 0.515 80 E N -1.163 118.607 120.200 -0.716 0.000 2.272 80 E HA 0.577 4.926 4.350 -0.001 0.000 0.269 80 E C -0.516 175.950 176.600 -0.224 0.000 0.877 80 E CA -0.927 55.234 56.400 -0.399 0.000 0.755 80 E CB 2.578 32.104 29.700 -0.289 0.000 1.192 80 E HN 0.693 nan 8.360 nan 0.000 0.422 81 G N 1.252 109.696 108.800 -0.593 0.000 2.569 81 G HA2 0.557 4.516 3.960 -0.001 0.000 0.300 81 G HA3 0.557 4.516 3.960 -0.001 0.000 0.300 81 G C -1.181 173.277 174.900 -0.738 0.000 1.269 81 G CA -0.797 43.803 45.100 -0.834 0.000 0.959 81 G HN 0.332 nan 8.290 nan 0.000 0.478 82 R N 0.164 120.495 120.500 -0.283 0.000 2.265 82 R HA 0.598 4.938 4.340 -0.001 0.000 0.328 82 R C 0.384 176.834 176.300 0.250 0.000 0.969 82 R CA -0.103 55.998 56.100 0.003 0.000 0.832 82 R CB 0.980 31.311 30.300 0.052 0.000 1.139 82 R HN 0.707 nan 8.270 nan 0.000 0.457 83 G N 2.942 111.949 108.800 0.344 0.000 2.932 83 G HA2 0.351 4.310 3.960 -0.001 0.000 0.283 83 G HA3 0.351 4.310 3.960 -0.001 0.000 0.283 83 G C -1.893 173.110 174.900 0.172 0.000 1.336 83 G CA -1.292 44.004 45.100 0.325 0.000 1.056 83 G HN 0.464 nan 8.290 nan 0.000 0.522 84 P HA 0.016 nan 4.420 nan 0.000 0.218 84 P C 0.515 177.852 177.300 0.063 0.000 1.148 84 P CA 1.011 64.152 63.100 0.068 0.000 0.822 84 P CB 0.331 32.054 31.700 0.040 0.000 0.784 85 D N -0.801 119.642 120.400 0.071 0.000 2.427 85 D HA 0.305 4.945 4.640 -0.001 0.000 0.224 85 D C 1.165 177.512 176.300 0.078 0.000 1.157 85 D CA 0.497 54.533 54.000 0.061 0.000 0.828 85 D CB 0.379 41.206 40.800 0.044 0.000 0.974 85 D HN 0.127 nan 8.370 nan 0.000 0.498 86 G N 0.989 109.846 108.800 0.095 0.000 2.549 86 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.404 86 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.404 86 G C -0.975 174.003 174.900 0.129 0.000 1.292 86 G CA -0.975 44.178 45.100 0.088 0.000 0.935 86 G HN 0.052 nan 8.290 nan 0.000 0.512 87 D N 0.325 120.768 120.400 0.071 0.000 2.362 87 D HA 0.579 5.218 4.640 -0.001 0.000 0.242 87 D C 0.334 176.694 176.300 0.100 0.000 1.132 87 D CA 1.067 55.077 54.000 0.015 0.000 0.907 87 D CB 0.698 41.468 40.800 -0.050 0.000 1.195 87 D HN 0.705 nan 8.370 nan 0.000 0.429 88 Y N -2.143 118.177 120.300 0.033 0.000 2.609 88 Y HA 0.649 5.199 4.550 -0.001 0.000 0.342 88 Y C -0.446 175.483 175.900 0.049 0.000 1.058 88 Y CA -1.385 56.740 58.100 0.043 0.000 1.055 88 Y CB 1.164 39.659 38.460 0.058 0.000 1.292 88 Y HN 0.057 nan 8.280 nan 0.000 0.476 89 R N 1.431 122.057 120.500 0.210 0.000 2.598 89 R HA 0.717 5.056 4.340 -0.001 0.000 0.279 89 R C -1.588 174.861 176.300 0.248 0.000 0.984 89 R CA -0.769 55.361 56.100 0.051 0.000 0.999 89 R CB 1.599 31.896 30.300 -0.005 0.000 1.114 89 R HN 0.757 nan 8.270 nan 0.000 0.493 90 F N -1.965 117.980 119.950 -0.008 0.000 2.645 90 F HA 0.756 5.282 4.527 -0.001 0.000 0.310 90 F C -0.389 175.242 175.800 -0.283 0.000 1.102 90 F CA -1.248 56.700 58.000 -0.086 0.000 0.952 90 F CB 1.177 40.163 39.000 -0.023 0.000 1.326 90 F HN 0.543 nan 8.300 nan 0.000 0.456 91 G N 0.348 108.857 108.800 -0.485 0.000 2.471 91 G HA2 0.580 4.539 3.960 -0.001 0.000 0.332 91 G HA3 0.580 4.539 3.960 -0.001 0.000 0.332 91 G C -2.098 172.006 174.900 -1.327 0.000 1.176 91 G CA -0.789 43.748 45.100 -0.938 0.000 0.949 91 G HN 0.960 nan 8.290 nan 0.000 0.488 92 Q N -0.842 118.382 119.800 -0.960 0.000 2.426 92 Q HA 0.415 4.755 4.340 -0.001 0.000 0.278 92 Q C -1.677 174.241 176.000 -0.138 0.000 1.007 92 Q CA -0.681 54.815 55.803 -0.512 0.000 0.850 92 Q CB 2.294 31.052 28.738 0.034 0.000 1.427 92 Q HN 0.600 nan 8.270 nan 0.000 0.391 93 Q N 3.845 123.689 119.800 0.073 0.000 2.337 93 Q HA 0.597 4.936 4.340 -0.001 0.000 0.270 93 Q C -1.555 174.483 176.000 0.064 0.000 1.043 93 Q CA -0.562 55.337 55.803 0.161 0.000 0.794 93 Q CB 1.512 30.391 28.738 0.234 0.000 1.281 93 Q HN 0.685 nan 8.270 nan 0.000 0.446 94 I N 3.589 124.196 120.570 0.060 0.000 2.406 94 I HA 0.401 4.571 4.170 -0.001 0.000 0.290 94 I C -0.803 175.283 176.117 -0.052 0.000 0.999 94 I CA -1.088 60.127 61.300 -0.141 0.000 1.124 94 I CB 2.061 39.925 38.000 -0.226 0.000 1.289 94 I HN 0.356 nan 8.210 nan 0.000 0.441 95 V N 7.119 126.921 119.914 -0.187 0.000 2.384 95 V HA 0.398 4.518 4.120 -0.001 0.000 0.287 95 V C -0.210 175.821 176.094 -0.104 0.000 1.020 95 V CA -0.622 61.623 62.300 -0.093 0.000 0.850 95 V CB 1.952 33.736 31.823 -0.066 0.000 0.987 95 V HN 0.411 nan 8.190 nan 0.000 0.436 96 V N 4.757 124.673 119.914 0.004 0.000 2.380 96 V HA 0.653 4.772 4.120 -0.001 0.000 0.286 96 V C 0.081 176.219 176.094 0.073 0.000 1.015 96 V CA -0.211 62.136 62.300 0.077 0.000 0.834 96 V CB 1.492 33.389 31.823 0.123 0.000 1.009 96 V HN 1.003 nan 8.190 nan 0.000 0.428 97 S N 3.452 119.218 115.700 0.110 0.000 2.740 97 S HA 0.953 5.423 4.470 -0.001 0.000 0.300 97 S C -0.819 173.902 174.600 0.202 0.000 1.147 97 S CA -0.739 57.528 58.200 0.112 0.000 0.871 97 S CB 2.443 65.674 63.200 0.052 0.000 1.173 97 S HN 1.108 nan 8.310 nan 0.000 0.510 98 H N -2.118 116.974 119.070 0.037 0.000 3.037 98 H HA 0.684 5.239 4.556 -0.001 0.000 0.355 98 H C -1.428 173.896 175.328 -0.007 0.000 1.263 98 H CA -0.610 55.443 56.048 0.008 0.000 1.129 98 H CB 1.129 30.855 29.762 -0.059 0.000 1.861 98 H HN 0.580 nan 8.280 nan 0.000 0.546 99 D N 0.446 120.755 120.400 -0.151 0.000 2.535 99 D HA 0.229 4.868 4.640 -0.001 0.000 0.229 99 D C 1.388 177.635 176.300 -0.087 0.000 1.238 99 D CA 0.035 53.946 54.000 -0.149 0.000 0.824 99 D CB 0.374 41.184 40.800 0.015 0.000 1.045 99 D HN 1.178 nan 8.370 nan 0.000 0.500 100 G N -0.861 107.983 108.800 0.073 0.000 2.195 100 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.246 100 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.246 100 G C 0.708 175.580 174.900 -0.047 0.000 0.984 100 G CA -0.046 45.112 45.100 0.097 0.000 0.633 100 G HN 0.800 nan 8.290 nan 0.000 0.525 101 G N 0.182 108.835 108.800 -0.244 0.000 2.563 101 G HA2 0.479 4.438 3.960 -0.001 0.000 0.283 101 G HA3 0.479 4.438 3.960 -0.001 0.000 0.283 101 G C 0.404 175.064 174.900 -0.400 0.000 1.309 101 G CA 0.472 45.343 45.100 -0.382 0.000 1.022 101 G HN 0.603 nan 8.290 nan 0.000 0.501 102 D N -1.442 118.845 120.400 -0.189 0.000 2.870 102 D HA 0.201 4.840 4.640 -0.001 0.000 0.241 102 D C -0.402 175.975 176.300 0.127 0.000 1.234 102 D CA -0.413 53.580 54.000 -0.012 0.000 0.844 102 D CB -0.642 40.207 40.800 0.081 0.000 1.051 102 D HN 0.434 nan 8.370 nan 0.000 0.469 103 Y N -2.975 117.392 120.300 0.111 0.000 2.656 103 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 103 Y C -1.530 174.507 175.900 0.227 0.000 1.179 103 Y CA -1.647 56.558 58.100 0.174 0.000 1.050 103 Y CB 0.905 39.450 38.460 0.142 0.000 1.308 103 Y HN -0.197 nan 8.280 nan 0.000 0.456 104 L N 2.560 124.067 121.223 0.474 0.000 2.317 104 L HA 0.481 4.820 4.340 -0.001 0.000 0.281 104 L C -0.674 176.569 176.870 0.623 0.000 1.024 104 L CA -0.808 54.273 54.840 0.402 0.000 0.810 104 L CB 1.591 43.754 42.059 0.173 0.000 1.240 104 L HN 0.709 nan 8.230 nan 0.000 0.427 105 N N 2.278 121.297 118.700 0.532 0.000 2.513 105 N HA 0.167 4.906 4.740 -0.001 0.000 0.268 105 N C -1.177 174.522 175.510 0.314 0.000 1.180 105 N CA -0.231 53.044 53.050 0.375 0.000 0.948 105 N CB 1.033 39.695 38.487 0.292 0.000 1.083 105 N HN 0.518 nan 8.380 nan 0.000 0.455 106 W N 2.678 123.953 121.300 -0.041 0.000 2.839 106 W HA 0.399 5.058 4.660 -0.002 0.000 0.334 106 W C -1.455 175.027 176.519 -0.062 0.000 1.064 106 W CA -0.542 56.813 57.345 0.016 0.000 1.236 106 W CB 1.401 30.943 29.460 0.136 0.000 1.405 106 W HN 0.531 nan 8.180 nan 0.000 0.478 107 E N 3.864 123.794 120.200 -0.450 0.000 2.308 107 E HA 0.394 4.743 4.350 -0.001 0.000 0.275 107 E C -1.886 174.370 176.600 -0.573 0.000 0.890 107 E CA -0.268 55.906 56.400 -0.377 0.000 0.754 107 E CB 2.443 32.037 29.700 -0.177 0.000 1.207 107 E HN 0.260 nan 8.360 nan 0.000 0.426 108 S N 3.657 119.130 115.700 -0.377 0.000 2.557 108 S HA 0.601 5.070 4.470 -0.001 0.000 0.291 108 S C -1.219 173.351 174.600 -0.050 0.000 1.116 108 S CA -0.858 57.194 58.200 -0.248 0.000 0.992 108 S CB 0.694 63.792 63.200 -0.169 0.000 1.028 108 S HN 0.557 nan 8.310 nan 0.000 0.484 109 R N 2.066 122.585 120.500 0.031 0.000 2.561 109 R HA 0.819 5.159 4.340 -0.001 0.000 0.297 109 R C -0.993 175.409 176.300 0.170 0.000 0.969 109 R CA -0.679 55.506 56.100 0.142 0.000 0.879 109 R CB 1.590 32.019 30.300 0.215 0.000 1.178 109 R HN 0.434 nan 8.270 nan 0.000 0.445 110 S N 1.663 117.453 115.700 0.151 0.000 2.677 110 S HA 0.731 5.200 4.470 -0.001 0.000 0.304 110 S C -1.458 173.313 174.600 0.286 0.000 1.108 110 S CA -0.863 57.347 58.200 0.017 0.000 0.944 110 S CB 0.917 64.043 63.200 -0.123 0.000 1.127 110 S HN 0.713 nan 8.310 nan 0.000 0.511 111 W N -0.085 121.332 121.300 0.195 0.000 3.217 111 W HA 0.691 5.350 4.660 -0.001 0.000 0.323 111 W C -0.976 175.631 176.519 0.145 0.000 1.216 111 W CA -0.991 56.441 57.345 0.145 0.000 1.194 111 W CB 0.561 30.164 29.460 0.237 0.000 1.397 111 W HN 0.223 nan 8.180 nan 0.000 0.537 112 R N 2.575 123.195 120.500 0.199 0.000 2.543 112 R HA 0.486 4.825 4.340 -0.001 0.000 0.277 112 R C -0.540 175.836 176.300 0.127 0.000 1.074 112 R CA -0.661 55.516 56.100 0.129 0.000 1.076 112 R CB 0.594 30.896 30.300 0.002 0.000 0.993 112 R HN 0.723 nan 8.270 nan 0.000 0.459 113 L N 1.218 122.539 121.223 0.163 0.000 2.334 113 L HA 0.358 4.697 4.340 -0.001 0.000 0.273 113 L C 1.059 177.987 176.870 0.096 0.000 1.013 113 L CA -0.933 53.991 54.840 0.141 0.000 0.816 113 L CB 1.919 44.070 42.059 0.154 0.000 1.278 113 L HN 0.705 nan 8.230 nan 0.000 0.431 114 T N -1.181 113.415 114.554 0.070 0.000 2.748 114 T HA 0.177 4.527 4.350 -0.001 0.000 0.304 114 T C 1.301 176.039 174.700 0.064 0.000 1.041 114 T CA 0.049 62.183 62.100 0.057 0.000 1.033 114 T CB 1.088 69.982 68.868 0.044 0.000 0.995 114 T HN 0.683 nan 8.240 nan 0.000 0.536 115 A N 0.965 123.818 122.820 0.056 0.000 2.032 115 A HA -0.049 4.270 4.320 -0.001 0.000 0.221 115 A C 2.415 180.020 177.584 0.035 0.000 1.165 115 A CA 2.026 54.091 52.037 0.047 0.000 0.645 115 A CB -1.561 17.463 19.000 0.040 0.000 0.807 115 A HN 1.139 nan 8.150 nan 0.000 0.453 116 T N -5.012 109.564 114.554 0.038 0.000 3.107 116 T HA 0.428 4.778 4.350 -0.001 0.000 0.249 116 T C 1.281 176.006 174.700 0.042 0.000 1.096 116 T CA 1.005 63.125 62.100 0.034 0.000 1.012 116 T CB 0.235 69.122 68.868 0.032 0.000 0.977 116 T HN 1.663 nan 8.240 nan 0.000 0.527 117 G N 0.903 109.736 108.800 0.055 0.000 2.179 117 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.220 117 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.220 117 G C -0.421 174.544 174.900 0.108 0.000 0.990 117 G CA -0.192 44.950 45.100 0.070 0.000 0.646 117 G HN 0.563 nan 8.290 nan 0.000 0.517 118 D N -0.332 120.131 120.400 0.105 0.000 2.302 118 D HA 0.408 5.048 4.640 -0.001 0.000 0.248 118 D C 0.491 176.902 176.300 0.184 0.000 1.094 118 D CA -0.375 53.705 54.000 0.134 0.000 0.897 118 D CB 0.515 41.374 40.800 0.099 0.000 1.200 118 D HN 0.213 nan 8.370 nan 0.000 0.429 119 Y N 1.666 122.029 120.300 0.105 0.000 2.805 119 Y HA -0.120 4.429 4.550 -0.001 0.000 0.331 119 Y C 1.288 177.248 175.900 0.100 0.000 1.241 119 Y CA 1.008 59.181 58.100 0.122 0.000 1.546 119 Y CB 0.567 39.040 38.460 0.023 0.000 1.248 119 Y HN 0.415 nan 8.280 nan 0.000 0.559 120 Q N 3.709 123.222 119.800 -0.479 0.000 2.525 120 Q HA 0.180 4.520 4.340 -0.001 0.000 0.203 120 Q C -0.744 174.965 176.000 -0.486 0.000 0.947 120 Q CA 0.661 56.272 55.803 -0.320 0.000 0.881 120 Q CB 0.496 29.152 28.738 -0.138 0.000 1.049 120 Q HN 0.860 nan 8.270 nan 0.000 0.600 121 E N -0.613 119.228 120.200 -0.598 0.000 2.409 121 E HA 0.411 4.760 4.350 -0.001 0.000 0.280 121 E C -2.908 173.594 176.600 -0.163 0.000 1.079 121 E CA -2.202 53.996 56.400 -0.337 0.000 0.840 121 E CB 1.471 31.098 29.700 -0.122 0.000 1.309 121 E HN -0.087 nan 8.360 nan 0.000 0.447 122 P HA 0.112 nan 4.420 nan 0.000 0.270 122 P C -0.202 177.176 177.300 0.130 0.000 1.223 122 P CA 0.359 63.569 63.100 0.183 0.000 0.785 122 P CB 0.896 32.695 31.700 0.165 0.000 0.923 123 G N 1.079 109.983 108.800 0.174 0.000 2.727 123 G HA2 0.465 4.425 3.960 -0.001 0.000 0.212 123 G HA3 0.465 4.425 3.960 -0.001 0.000 0.212 123 G C -0.701 174.237 174.900 0.064 0.000 2.076 123 G CA -0.233 44.918 45.100 0.084 0.000 0.744 123 G HN 0.376 nan 8.290 nan 0.000 0.775 124 L N -0.106 121.148 121.223 0.053 0.000 2.354 124 L HA 0.678 5.018 4.340 -0.001 0.000 0.264 124 L C -0.323 176.599 176.870 0.086 0.000 1.008 124 L CA -0.833 54.050 54.840 0.072 0.000 0.819 124 L CB 2.591 44.693 42.059 0.070 0.000 1.339 124 L HN 0.322 nan 8.230 nan 0.000 0.420 125 R N 1.640 122.193 120.500 0.090 0.000 2.686 125 R HA 0.568 4.907 4.340 -0.001 0.000 0.286 125 R C -1.499 174.827 176.300 0.043 0.000 0.969 125 R CA -0.457 55.683 56.100 0.066 0.000 0.898 125 R CB 2.207 32.541 30.300 0.057 0.000 1.183 125 R HN 0.805 nan 8.270 nan 0.000 0.456 126 E N 2.341 122.544 120.200 0.004 0.000 2.408 126 E HA 0.757 5.106 4.350 -0.001 0.000 0.275 126 E C -1.872 174.701 176.600 -0.046 0.000 0.935 126 E CA -1.314 55.035 56.400 -0.086 0.000 0.775 126 E CB 2.204 31.819 29.700 -0.142 0.000 1.277 126 E HN 0.567 nan 8.360 nan 0.000 0.455 127 A N 0.759 123.534 122.820 -0.076 0.000 2.549 127 A HA 0.925 5.244 4.320 -0.001 0.000 0.297 127 A C -0.209 177.307 177.584 -0.114 0.000 1.061 127 A CA -0.038 51.965 52.037 -0.058 0.000 0.690 127 A CB 1.823 20.764 19.000 -0.099 0.000 1.287 127 A HN 1.083 nan 8.150 nan 0.000 0.402 128 G N -0.337 108.340 108.800 -0.205 0.000 2.498 128 G HA2 0.553 4.513 3.960 -0.001 0.000 0.181 128 G HA3 0.553 4.513 3.960 -0.001 0.000 0.181 128 G C -1.810 172.612 174.900 -0.796 0.000 1.169 128 G CA -0.325 44.485 45.100 -0.484 0.000 0.992 128 G HN 0.970 nan 8.290 nan 0.000 0.490 129 F N -0.782 119.222 119.950 0.089 0.000 2.608 129 F HA 0.670 5.196 4.527 -0.001 0.000 0.309 129 F C -1.214 174.634 175.800 0.080 0.000 1.103 129 F CA -0.716 57.379 58.000 0.158 0.000 0.954 129 F CB 1.937 40.968 39.000 0.052 0.000 1.267 129 F HN 0.452 nan 8.300 nan 0.000 0.444 130 W N 2.620 124.017 121.300 0.163 0.000 2.438 130 W HA 0.798 5.457 4.660 -0.000 0.000 0.324 130 W C -0.189 176.418 176.519 0.147 0.000 1.119 130 W CA -0.664 56.700 57.345 0.031 0.000 1.221 130 W CB 1.264 30.665 29.460 -0.099 0.000 1.253 130 W HN 0.267 nan 8.180 nan 0.000 0.555 131 R N 1.699 122.387 120.500 0.314 0.000 2.808 131 R HA 0.679 5.018 4.340 -0.001 0.000 0.272 131 R C -1.919 174.549 176.300 0.279 0.000 0.995 131 R CA -1.284 54.983 56.100 0.279 0.000 0.917 131 R CB 2.504 32.916 30.300 0.188 0.000 1.217 131 R HN 0.390 nan 8.270 nan 0.000 0.471 132 F N 2.001 122.015 119.950 0.106 0.000 2.745 132 F HA 0.574 5.101 4.527 -0.000 0.000 0.343 132 F C -1.124 174.717 175.800 0.067 0.000 1.196 132 F CA -0.404 57.645 58.000 0.082 0.000 1.021 132 F CB 1.371 40.418 39.000 0.079 0.000 1.297 132 F HN 0.315 nan 8.300 nan 0.000 0.486 145 I N 1.238 121.518 120.570 -0.482 0.000 2.460 145 I HA 0.519 4.688 4.170 -0.001 0.000 0.298 145 I C -0.050 175.932 176.117 -0.226 0.000 0.989 145 I CA -0.383 60.799 61.300 -0.196 0.000 1.173 145 I CB 2.072 40.113 38.000 0.069 0.000 1.338 145 I HN 0.728 nan 8.210 nan 0.000 0.456 146 E N 5.277 125.414 120.200 -0.104 0.000 2.248 146 E HA 0.575 4.924 4.350 -0.001 0.000 0.267 146 E C -1.475 174.986 176.600 -0.231 0.000 0.877 146 E CA -0.879 55.470 56.400 -0.085 0.000 0.759 146 E CB 3.113 32.820 29.700 0.013 0.000 1.182 146 E HN 0.226 nan 8.360 nan 0.000 0.418 147 L N 3.390 124.432 121.223 -0.302 0.000 2.376 147 L HA 0.441 4.781 4.340 -0.001 0.000 0.275 147 L C -2.027 174.734 176.870 -0.182 0.000 0.987 147 L CA -0.566 53.941 54.840 -0.556 0.000 0.828 147 L CB 1.127 42.533 42.059 -1.088 0.000 1.249 147 L HN 0.485 nan 8.230 nan 0.000 0.409 148 L N 6.285 127.433 121.223 -0.125 0.000 2.305 148 L HA 0.642 4.982 4.340 -0.001 0.000 0.284 148 L C -0.751 176.094 176.870 -0.041 0.000 1.013 148 L CA -0.074 54.762 54.840 -0.007 0.000 0.819 148 L CB 1.541 43.651 42.059 0.085 0.000 1.227 148 L HN 0.505 nan 8.230 nan 0.000 0.417 149 L N 2.716 123.911 121.223 -0.047 0.000 2.401 149 L HA 0.893 5.232 4.340 -0.001 0.000 0.266 149 L C -0.334 176.432 176.870 -0.174 0.000 0.991 149 L CA -0.767 53.982 54.840 -0.152 0.000 0.818 149 L CB 2.200 44.111 42.059 -0.246 0.000 1.321 149 L HN 0.687 nan 8.230 nan 0.000 0.413 150 A N 1.449 124.139 122.820 -0.216 0.000 2.325 150 A HA 0.716 5.035 4.320 -0.001 0.000 0.333 150 A C -1.075 176.294 177.584 -0.358 0.000 1.155 150 A CA -0.456 51.467 52.037 -0.191 0.000 0.814 150 A CB 0.744 19.694 19.000 -0.083 0.000 1.206 150 A HN 0.739 nan 8.150 nan 0.000 0.482 151 H N 1.474 120.387 119.070 -0.262 0.000 2.538 151 H HA 0.218 4.773 4.556 -0.001 0.000 0.353 151 H C 1.064 176.298 175.328 -0.157 0.000 1.109 151 H CA 0.317 56.185 56.048 -0.300 0.000 1.192 151 H CB 2.161 31.465 29.762 -0.764 0.000 1.555 151 H HN 0.854 nan 8.280 nan 0.000 0.518 152 S N 1.887 117.612 115.700 0.042 0.000 2.419 152 S HA -0.156 4.314 4.470 -0.001 0.000 0.233 152 S C 1.979 176.624 174.600 0.074 0.000 1.016 152 S CA 0.804 59.033 58.200 0.050 0.000 0.974 152 S CB -0.127 63.105 63.200 0.052 0.000 0.786 152 S HN 0.645 nan 8.310 nan 0.000 0.492 153 A N 1.159 124.042 122.820 0.105 0.000 2.216 153 A HA 0.467 4.787 4.320 -0.001 0.000 0.214 153 A C 1.619 179.310 177.584 0.179 0.000 1.160 153 A CA 0.681 52.805 52.037 0.145 0.000 0.725 153 A CB -1.145 17.976 19.000 0.201 0.000 0.784 153 A HN 1.669 nan 8.150 nan 0.000 0.472 154 G N -1.946 106.950 108.800 0.159 0.000 2.226 154 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.176 154 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.176 154 G C -0.292 174.769 174.900 0.267 0.000 1.042 154 G CA 0.038 45.236 45.100 0.163 0.000 0.732 154 G HN 1.609 nan 8.290 nan 0.000 0.494 155 Y N -2.226 118.124 120.300 0.083 0.000 2.638 155 Y HA 0.800 5.349 4.550 -0.001 0.000 0.335 155 Y C -0.221 175.775 175.900 0.160 0.000 1.155 155 Y CA -1.516 56.626 58.100 0.071 0.000 1.046 155 Y CB 0.989 39.448 38.460 -0.001 0.000 1.303 155 Y HN 0.941 nan 8.280 nan 0.000 0.460 156 V N -0.845 119.187 119.914 0.198 0.000 2.881 156 V HA 0.858 4.978 4.120 -0.001 0.000 0.316 156 V C -0.810 175.402 176.094 0.196 0.000 1.070 156 V CA -0.773 61.599 62.300 0.120 0.000 0.976 156 V CB 1.738 33.601 31.823 0.067 0.000 1.038 156 V HN 1.040 nan 8.190 nan 0.000 0.446 157 E N 1.763 122.039 120.200 0.127 0.000 2.321 157 E HA 0.592 4.941 4.350 -0.001 0.000 0.278 157 E C -2.228 174.355 176.600 -0.028 0.000 0.902 157 E CA -0.857 55.583 56.400 0.066 0.000 0.758 157 E CB 2.490 32.298 29.700 0.180 0.000 1.213 157 E HN 0.858 nan 8.360 nan 0.000 0.426 158 L N 4.670 125.824 121.223 -0.115 0.000 2.313 158 L HA 0.613 4.952 4.340 -0.001 0.000 0.283 158 L C -1.887 174.870 176.870 -0.188 0.000 1.013 158 L CA -0.187 54.606 54.840 -0.078 0.000 0.816 158 L CB 0.834 42.870 42.059 -0.038 0.000 1.236 158 L HN 0.494 nan 8.230 nan 0.000 0.419 159 F N 4.675 124.592 119.950 -0.055 0.000 2.508 159 F HA 0.518 5.044 4.527 -0.001 0.000 0.325 159 F C -0.796 175.003 175.800 -0.001 0.000 1.090 159 F CA -0.259 57.710 58.000 -0.051 0.000 0.945 159 F CB 1.780 40.677 39.000 -0.171 0.000 1.156 159 F HN 0.477 nan 8.300 nan 0.000 0.463 160 Y N 1.044 121.404 120.300 0.101 0.000 2.512 160 Y HA 0.815 5.365 4.550 -0.001 0.000 0.348 160 Y C -0.332 175.600 175.900 0.055 0.000 0.990 160 Y CA -0.604 57.517 58.100 0.034 0.000 1.033 160 Y CB 2.042 40.506 38.460 0.007 0.000 1.259 160 Y HN 0.707 nan 8.280 nan 0.000 0.461 161 G N 3.657 112.064 108.800 -0.656 0.000 2.510 161 G HA2 0.572 4.531 3.960 -0.001 0.000 0.277 161 G HA3 0.572 4.531 3.960 -0.001 0.000 0.277 161 G C -1.973 172.707 174.900 -0.367 0.000 1.223 161 G CA -1.002 43.890 45.100 -0.346 0.000 0.887 161 G HN 0.891 nan 8.290 nan 0.000 0.485 162 R N -0.935 119.526 120.500 -0.066 0.000 2.680 162 R HA 0.615 4.954 4.340 -0.001 0.000 0.269 162 R C -3.350 173.071 176.300 0.201 0.000 1.026 162 R CA -1.619 54.495 56.100 0.023 0.000 0.889 162 R CB 1.798 32.095 30.300 -0.005 0.000 1.241 162 R HN 0.345 nan 8.270 nan 0.000 0.463 163 P HA 0.143 nan 4.420 nan 0.000 0.268 163 P C -0.224 177.106 177.300 0.050 0.000 1.205 163 P CA -0.534 62.709 63.100 0.238 0.000 0.771 163 P CB 0.706 32.597 31.700 0.318 0.000 0.858 164 R N 0.698 121.148 120.500 -0.083 0.000 2.175 164 R HA 0.180 4.519 4.340 -0.001 0.000 0.202 164 R C 1.100 177.324 176.300 -0.126 0.000 1.018 164 R CA 1.025 57.076 56.100 -0.082 0.000 1.029 164 R CB -0.648 29.607 30.300 -0.074 0.000 0.959 164 R HN 0.635 nan 8.270 nan 0.000 0.480 165 T N -4.100 110.310 114.554 -0.241 0.000 2.681 165 T HA 0.218 4.567 4.350 -0.001 0.000 0.296 165 T C 0.780 175.310 174.700 -0.284 0.000 1.157 165 T CA -0.707 61.265 62.100 -0.213 0.000 1.025 165 T CB 1.688 70.434 68.868 -0.204 0.000 1.441 165 T HN -0.108 nan 8.240 nan 0.000 0.504 166 Q N 0.267 119.954 119.800 -0.188 0.000 2.234 166 Q HA -0.036 4.303 4.340 -0.001 0.000 0.206 166 Q C 1.182 177.059 176.000 -0.205 0.000 0.980 166 Q CA 1.662 57.384 55.803 -0.134 0.000 0.869 166 Q CB -0.099 28.600 28.738 -0.064 0.000 0.912 166 Q HN 0.794 nan 8.270 nan 0.000 0.436 167 S N -1.430 114.015 115.700 -0.425 0.000 2.902 167 S HA 0.262 4.732 4.470 -0.001 0.000 0.250 167 S C -0.304 173.551 174.600 -1.242 0.000 1.046 167 S CA -0.373 57.455 58.200 -0.620 0.000 1.069 167 S CB 0.707 63.809 63.200 -0.164 0.000 0.967 167 S HN 0.143 nan 8.310 nan 0.000 0.530 168 S N 0.215 114.964 115.700 -1.586 0.000 2.541 168 S HA 0.830 5.299 4.470 -0.001 0.000 0.271 168 S C -1.583 172.370 174.600 -1.078 0.000 1.133 168 S CA -0.693 56.815 58.200 -1.154 0.000 0.876 168 S CB 1.105 64.052 63.200 -0.422 0.000 1.105 168 S HN 0.493 nan 8.310 nan 0.000 0.470 169 W N 0.864 122.259 121.300 0.159 0.000 3.256 169 W HA 0.545 5.204 4.660 -0.002 0.000 0.324 169 W C -0.621 176.018 176.519 0.199 0.000 1.196 169 W CA -0.435 57.032 57.345 0.204 0.000 1.206 169 W CB 1.992 31.636 29.460 0.306 0.000 1.385 169 W HN 0.928 nan 8.180 nan 0.000 0.522 170 E N 2.459 122.853 120.200 0.323 0.000 2.222 170 E HA 0.593 4.942 4.350 -0.001 0.000 0.267 170 E C -1.620 175.068 176.600 0.146 0.000 0.884 170 E CA -0.508 56.009 56.400 0.194 0.000 0.764 170 E CB 1.811 31.582 29.700 0.118 0.000 1.169 170 E HN 0.226 nan 8.360 nan 0.000 0.413 171 L N 3.845 125.129 121.223 0.102 0.000 2.409 171 L HA 0.537 4.876 4.340 -0.001 0.000 0.262 171 L C -0.597 176.411 176.870 0.230 0.000 0.992 171 L CA -1.030 53.861 54.840 0.085 0.000 0.817 171 L CB 1.518 43.491 42.059 -0.144 0.000 1.350 171 L HN 0.544 nan 8.230 nan 0.000 0.411 172 V N -1.791 118.324 119.914 0.336 0.000 2.789 172 V HA 0.662 4.782 4.120 -0.001 0.000 0.311 172 V C 0.178 176.410 176.094 0.230 0.000 1.073 172 V CA -0.654 61.836 62.300 0.316 0.000 0.921 172 V CB 1.604 33.534 31.823 0.178 0.000 1.009 172 V HN 0.780 nan 8.190 nan 0.000 0.426 173 T N 2.771 117.307 114.554 -0.030 0.000 2.902 173 T HA 0.174 4.523 4.350 -0.001 0.000 0.301 173 T C 0.234 174.838 174.700 -0.160 0.000 1.012 173 T CA 0.505 62.376 62.100 -0.381 0.000 1.151 173 T CB 0.511 69.140 68.868 -0.398 0.000 0.946 173 T HN 0.900 nan 8.240 nan 0.000 0.542 174 D N 0.877 121.185 120.400 -0.154 0.000 2.454 174 D HA 0.397 5.037 4.640 -0.001 0.000 0.214 174 D C 0.394 176.633 176.300 -0.102 0.000 1.088 174 D CA 0.172 54.114 54.000 -0.097 0.000 0.855 174 D CB 0.620 41.379 40.800 -0.069 0.000 1.025 174 D HN 0.679 nan 8.370 nan 0.000 0.502 175 A N 0.188 122.933 122.820 -0.124 0.000 2.589 175 A HA 0.717 5.036 4.320 -0.001 0.000 0.296 175 A C -1.753 175.784 177.584 -0.078 0.000 1.062 175 A CA -0.506 51.480 52.037 -0.085 0.000 0.686 175 A CB 1.123 20.090 19.000 -0.055 0.000 1.282 175 A HN 0.037 nan 8.150 nan 0.000 0.404 176 L N 0.594 121.790 121.223 -0.045 0.000 2.445 176 L HA 0.860 5.199 4.340 -0.001 0.000 0.262 176 L C -0.157 176.725 176.870 0.019 0.000 0.974 176 L CA -0.552 54.290 54.840 0.003 0.000 0.822 176 L CB 2.416 44.436 42.059 -0.065 0.000 1.339 176 L HN 1.134 nan 8.230 nan 0.000 0.409 177 A N 2.649 125.518 122.820 0.082 0.000 2.488 177 A HA 0.816 5.135 4.320 -0.001 0.000 0.295 177 A C -1.165 176.484 177.584 0.108 0.000 1.045 177 A CA -0.682 51.390 52.037 0.058 0.000 0.703 177 A CB 1.781 20.807 19.000 0.044 0.000 1.271 177 A HN 0.787 nan 8.150 nan 0.000 0.400 178 R N 0.703 121.243 120.500 0.066 0.000 2.832 178 R HA 0.806 5.145 4.340 -0.001 0.000 0.271 178 R C 0.060 176.398 176.300 0.063 0.000 0.996 178 R CA -0.004 56.153 56.100 0.095 0.000 0.977 178 R CB 1.467 31.798 30.300 0.053 0.000 1.168 178 R HN 0.787 nan 8.270 nan 0.000 0.482 179 S N 0.608 116.354 115.700 0.076 0.000 2.614 179 S HA 0.098 4.567 4.470 -0.001 0.000 0.265 179 S C 1.145 175.767 174.600 0.037 0.000 1.303 179 S CA -0.623 57.609 58.200 0.052 0.000 1.000 179 S CB 1.071 64.306 63.200 0.060 0.000 0.935 179 S HN 0.870 nan 8.310 nan 0.000 0.551 180 R N 0.800 121.315 120.500 0.026 0.000 2.105 180 R HA -0.106 4.234 4.340 -0.001 0.000 0.239 180 R C 1.837 178.147 176.300 0.017 0.000 1.135 180 R CA 1.791 57.901 56.100 0.016 0.000 0.967 180 R CB -1.165 29.142 30.300 0.013 0.000 0.861 180 R HN 0.757 nan 8.270 nan 0.000 0.442 181 S N 0.197 115.912 115.700 0.025 0.000 2.575 181 S HA 0.156 4.626 4.470 -0.001 0.000 0.215 181 S C 0.948 175.569 174.600 0.035 0.000 0.966 181 S CA -0.285 57.930 58.200 0.026 0.000 0.911 181 S CB 0.317 63.533 63.200 0.027 0.000 0.780 181 S HN 0.463 nan 8.310 nan 0.000 0.514 182 G N 1.818 110.646 108.800 0.046 0.000 2.569 182 G HA2 0.456 4.416 3.960 -0.001 0.000 0.249 182 G HA3 0.456 4.416 3.960 -0.001 0.000 0.249 182 G C 0.182 175.102 174.900 0.034 0.000 1.216 182 G CA -0.200 44.944 45.100 0.075 0.000 0.845 182 G HN 0.804 nan 8.290 nan 0.000 0.568 183 V N -0.281 119.659 119.914 0.044 0.000 2.999 183 V HA 0.361 4.480 4.120 -0.001 0.000 0.307 183 V C 0.376 176.381 176.094 -0.147 0.000 1.084 183 V CA -0.892 61.386 62.300 -0.037 0.000 1.155 183 V CB 0.994 32.808 31.823 -0.016 0.000 0.975 183 V HN 0.528 nan 8.190 nan 0.000 0.490 184 L N 5.629 126.765 121.223 -0.144 0.000 2.265 184 L HA 0.686 5.026 4.340 -0.001 0.000 0.288 184 L C 0.018 176.741 176.870 -0.244 0.000 1.058 184 L CA 0.421 55.152 54.840 -0.181 0.000 0.809 184 L CB 0.901 42.891 42.059 -0.114 0.000 1.179 184 L HN 0.943 nan 8.230 nan 0.000 0.429 185 V N 2.053 121.761 119.914 -0.343 0.000 3.158 185 V HA 1.072 5.192 4.120 -0.001 0.000 0.311 185 V C -0.061 175.871 176.094 -0.269 0.000 1.181 185 V CA -0.209 61.880 62.300 -0.352 0.000 1.054 185 V CB 1.237 32.721 31.823 -0.564 0.000 1.085 185 V HN 0.808 nan 8.190 nan 0.000 0.446 186 G N -0.846 107.819 108.800 -0.225 0.000 2.685 186 G HA2 0.687 4.646 3.960 -0.001 0.000 0.298 186 G HA3 0.687 4.646 3.960 -0.001 0.000 0.298 186 G C 0.012 174.824 174.900 -0.147 0.000 1.277 186 G CA -0.440 44.561 45.100 -0.165 0.000 0.986 186 G HN 1.421 nan 8.290 nan 0.000 0.487 187 G N -1.238 107.494 108.800 -0.113 0.000 2.554 187 G HA2 0.616 4.575 3.960 -0.001 0.000 0.238 187 G HA3 0.616 4.575 3.960 -0.001 0.000 0.238 187 G C 0.051 174.927 174.900 -0.040 0.000 1.259 187 G CA 0.816 45.860 45.100 -0.093 0.000 0.843 187 G HN 1.227 nan 8.290 nan 0.000 0.582 188 A N 1.004 123.835 122.820 0.018 0.000 2.479 188 A HA 0.842 5.161 4.320 -0.001 0.000 0.296 188 A C -0.339 177.373 177.584 0.214 0.000 1.121 188 A CA -0.826 51.291 52.037 0.134 0.000 0.743 188 A CB 1.862 21.018 19.000 0.259 0.000 1.323 188 A HN 0.723 nan 8.150 nan 0.000 0.415 189 K N 0.935 121.446 120.400 0.186 0.000 2.376 189 K HA 0.552 4.871 4.320 -0.001 0.000 0.257 189 K C -1.037 175.629 176.600 0.110 0.000 0.939 189 K CA -0.441 55.948 56.287 0.170 0.000 0.809 189 K CB 1.201 33.764 32.500 0.107 0.000 1.121 189 K HN 0.735 nan 8.250 nan 0.000 0.425 190 R N 4.143 124.663 120.500 0.033 0.000 2.445 190 R HA 0.474 4.813 4.340 -0.001 0.000 0.308 190 R C -0.872 175.360 176.300 -0.114 0.000 0.961 190 R CA -0.750 55.262 56.100 -0.148 0.000 0.862 190 R CB 1.272 31.340 30.300 -0.387 0.000 1.144 190 R HN 0.443 nan 8.270 nan 0.000 0.447 191 L N 3.954 125.091 121.223 -0.144 0.000 2.349 191 L HA 0.486 4.825 4.340 -0.001 0.000 0.278 191 L C -1.136 175.702 176.870 -0.052 0.000 0.996 191 L CA -0.810 54.023 54.840 -0.011 0.000 0.825 191 L CB 0.999 43.074 42.059 0.026 0.000 1.243 191 L HN 0.495 nan 8.230 nan 0.000 0.412 192 Y N 1.134 121.602 120.300 0.280 0.000 2.446 192 Y HA 0.839 5.388 4.550 -0.001 0.000 0.338 192 Y C 0.670 176.757 175.900 0.312 0.000 1.055 192 Y CA -0.684 57.626 58.100 0.350 0.000 1.101 192 Y CB 2.518 41.251 38.460 0.455 0.000 1.221 192 Y HN 0.557 nan 8.280 nan 0.000 0.460 193 G N 2.125 111.147 108.800 0.370 0.000 2.667 193 G HA2 0.487 4.447 3.960 -0.001 0.000 0.294 193 G HA3 0.487 4.447 3.960 -0.001 0.000 0.294 193 G C -2.033 172.928 174.900 0.102 0.000 1.467 193 G CA -0.823 44.364 45.100 0.145 0.000 0.852 193 G HN 0.327 nan 8.290 nan 0.000 0.521 194 I N 1.791 122.389 120.570 0.047 0.000 2.371 194 I HA 0.381 4.550 4.170 -0.001 0.000 0.290 194 I C 1.013 177.144 176.117 0.022 0.000 1.028 194 I CA -0.592 60.741 61.300 0.055 0.000 1.345 194 I CB 0.638 38.702 38.000 0.107 0.000 1.407 194 I HN 0.423 nan 8.210 nan 0.000 0.501 195 V N 3.009 122.943 119.914 0.033 0.000 3.193 195 V HA 0.521 4.640 4.120 -0.001 0.000 0.320 195 V C 0.295 176.408 176.094 0.032 0.000 1.112 195 V CA -1.095 61.216 62.300 0.018 0.000 1.026 195 V CB 1.427 33.254 31.823 0.007 0.000 1.128 195 V HN 0.791 nan 8.190 nan 0.000 0.452 196 E N 0.238 120.449 120.200 0.019 0.000 2.529 196 E HA 0.336 4.685 4.350 -0.001 0.000 0.259 196 E C 1.184 177.806 176.600 0.037 0.000 0.966 196 E CA 1.267 57.680 56.400 0.022 0.000 0.937 196 E CB 0.139 29.846 29.700 0.011 0.000 0.923 196 E HN 1.529 nan 8.360 nan 0.000 0.468 197 G N 2.768 111.595 108.800 0.044 0.000 2.234 197 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.235 197 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.235 197 G C 0.847 175.800 174.900 0.087 0.000 0.997 197 G CA 0.183 45.317 45.100 0.056 0.000 0.623 197 G HN 1.507 nan 8.290 nan 0.000 0.514 198 G N -0.637 108.228 108.800 0.108 0.000 2.179 198 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.220 198 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.220 198 G C -0.021 175.046 174.900 0.278 0.000 0.990 198 G CA 0.733 45.937 45.100 0.173 0.000 0.646 198 G HN 0.910 nan 8.290 nan 0.000 0.517 199 D N 0.013 120.540 120.400 0.212 0.000 2.382 199 D HA 0.416 5.055 4.640 -0.001 0.000 0.240 199 D C 0.494 176.845 176.300 0.085 0.000 1.146 199 D CA -0.086 54.058 54.000 0.240 0.000 0.897 199 D CB 1.333 42.214 40.800 0.134 0.000 1.197 199 D HN 0.291 nan 8.370 nan 0.000 0.432 200 L N 1.261 122.409 121.223 -0.125 0.000 2.264 200 L HA 0.528 4.867 4.340 -0.001 0.000 0.289 200 L C -0.649 176.164 176.870 -0.094 0.000 1.044 200 L CA -0.364 54.246 54.840 -0.384 0.000 0.807 200 L CB 0.626 41.953 42.059 -1.221 0.000 1.192 200 L HN 0.368 nan 8.230 nan 0.000 0.425 201 A N 4.885 127.705 122.820 -0.000 0.000 2.337 201 A HA 0.834 5.153 4.320 -0.001 0.000 0.331 201 A C -1.540 176.109 177.584 0.109 0.000 1.137 201 A CA -0.389 51.641 52.037 -0.012 0.000 0.807 201 A CB 1.055 20.030 19.000 -0.042 0.000 1.250 201 A HN 0.862 nan 8.150 nan 0.000 0.468 202 Y N -1.510 118.784 120.300 -0.010 0.000 2.638 202 Y HA 0.733 5.282 4.550 -0.001 0.000 0.335 202 Y C -1.427 174.412 175.900 -0.103 0.000 1.155 202 Y CA -1.578 56.454 58.100 -0.113 0.000 1.046 202 Y CB 1.047 39.322 38.460 -0.310 0.000 1.303 202 Y HN 0.783 nan 8.280 nan 0.000 0.460 203 V N 1.786 121.766 119.914 0.111 0.000 2.638 203 V HA 0.523 4.642 4.120 -0.001 0.000 0.306 203 V C -1.379 174.800 176.094 0.142 0.000 1.052 203 V CA -0.480 61.875 62.300 0.092 0.000 0.885 203 V CB 1.713 33.546 31.823 0.017 0.000 0.999 203 V HN 0.947 nan 8.190 nan 0.000 0.424 204 E N 4.703 125.022 120.200 0.199 0.000 2.165 204 E HA 0.496 4.845 4.350 -0.001 0.000 0.266 204 E C -0.818 175.894 176.600 0.186 0.000 0.889 204 E CA -0.509 55.991 56.400 0.167 0.000 0.756 204 E CB 1.470 31.302 29.700 0.220 0.000 1.131 204 E HN 0.793 nan 8.360 nan 0.000 0.411 205 E N 3.260 123.546 120.200 0.142 0.000 2.222 205 E HA 0.465 4.815 4.350 -0.001 0.000 0.272 205 E C -0.461 176.198 176.600 0.100 0.000 0.982 205 E CA -0.989 55.486 56.400 0.126 0.000 0.842 205 E CB 1.602 31.351 29.700 0.081 0.000 1.144 205 E HN 0.269 nan 8.360 nan 0.000 0.397 206 R N 0.770 121.295 120.500 0.043 0.000 2.803 206 R HA 0.390 4.729 4.340 -0.001 0.000 0.276 206 R C -0.895 175.388 176.300 -0.029 0.000 0.978 206 R CA -1.045 55.032 56.100 -0.039 0.000 0.939 206 R CB 2.044 32.225 30.300 -0.199 0.000 1.179 206 R HN 0.338 nan 8.270 nan 0.000 0.472 207 V N 2.736 122.627 119.914 -0.039 0.000 2.555 207 V HA 0.030 4.150 4.120 -0.001 0.000 0.286 207 V C -0.027 176.040 176.094 -0.045 0.000 1.044 207 V CA 0.211 62.492 62.300 -0.033 0.000 1.026 207 V CB 0.929 32.732 31.823 -0.032 0.000 0.981 207 V HN 0.540 nan 8.190 nan 0.000 0.480 208 D N 4.204 124.587 120.400 -0.029 0.000 2.411 208 D HA 0.440 5.079 4.640 -0.001 0.000 0.251 208 D C 1.003 177.286 176.300 -0.029 0.000 1.201 208 D CA 0.442 54.425 54.000 -0.028 0.000 0.996 208 D CB 1.788 42.581 40.800 -0.013 0.000 1.101 208 D HN 0.606 nan 8.370 nan 0.000 0.504 209 A N 0.844 123.647 122.820 -0.028 0.000 1.948 209 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 209 A C 1.343 178.915 177.584 -0.021 0.000 1.177 209 A CA 2.158 54.179 52.037 -0.027 0.000 0.636 209 A CB -0.499 18.487 19.000 -0.023 0.000 0.815 209 A HN 0.648 nan 8.150 nan 0.000 0.449 210 D N -2.166 118.225 120.400 -0.016 0.000 2.363 210 D HA 0.265 4.904 4.640 -0.001 0.000 0.226 210 D C 1.173 177.466 176.300 -0.012 0.000 1.020 210 D CA 1.059 55.052 54.000 -0.012 0.000 0.892 210 D CB -0.596 40.200 40.800 -0.008 0.000 0.900 210 D HN 0.846 nan 8.370 nan 0.000 0.531 211 G N -0.955 107.836 108.800 -0.015 0.000 2.217 211 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.246 211 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.246 211 G C 0.638 175.533 174.900 -0.008 0.000 0.990 211 G CA 0.024 45.116 45.100 -0.013 0.000 0.627 211 G HN 0.812 nan 8.290 nan 0.000 0.522 212 G N -0.065 108.732 108.800 -0.005 0.000 2.415 212 G HA2 0.568 4.528 3.960 -0.001 0.000 0.269 212 G HA3 0.568 4.528 3.960 -0.001 0.000 0.269 212 G C 0.224 175.126 174.900 0.003 0.000 1.209 212 G CA -0.558 44.542 45.100 0.001 0.000 0.835 212 G HN 0.604 nan 8.290 nan 0.000 0.534 213 L N 1.582 122.811 121.223 0.010 0.000 2.367 213 L HA 0.392 4.731 4.340 -0.001 0.000 0.275 213 L C 0.473 177.357 176.870 0.023 0.000 1.129 213 L CA -0.429 54.422 54.840 0.018 0.000 0.839 213 L CB 1.122 43.197 42.059 0.027 0.000 1.133 213 L HN 0.408 nan 8.230 nan 0.000 0.453 214 V N 1.888 121.820 119.914 0.030 0.000 3.001 214 V HA 0.640 4.759 4.120 -0.001 0.000 0.314 214 V C -2.620 173.515 176.094 0.068 0.000 1.099 214 V CA -2.827 59.497 62.300 0.040 0.000 0.989 214 V CB 1.564 33.408 31.823 0.034 0.000 1.040 214 V HN 0.474 nan 8.190 nan 0.000 0.434 215 P HA 0.225 nan 4.420 nan 0.000 0.265 215 P C -0.572 176.820 177.300 0.153 0.000 1.187 215 P CA 0.770 63.920 63.100 0.084 0.000 0.766 215 P CB 0.440 32.165 31.700 0.042 0.000 0.820 216 H N 2.754 121.848 119.070 0.041 0.000 1.955 216 H HA 0.411 4.966 4.556 -0.001 0.000 0.196 216 H C -0.341 175.024 175.328 0.062 0.000 0.891 216 H CA 0.679 56.761 56.048 0.056 0.000 1.001 216 H CB 0.027 29.833 29.762 0.073 0.000 1.195 216 H HN 0.163 nan 8.280 nan 0.000 0.384 217 L N 1.025 122.238 121.223 -0.017 0.000 2.371 217 L HA 0.606 4.946 4.340 -0.001 0.000 0.262 217 L C -0.807 176.110 176.870 0.077 0.000 1.006 217 L CA -0.775 54.074 54.840 0.015 0.000 0.818 217 L CB 2.336 44.476 42.059 0.135 0.000 1.354 217 L HN 0.394 nan 8.230 nan 0.000 0.415 218 S N 0.621 116.315 115.700 -0.010 0.000 2.550 218 S HA 0.977 5.446 4.470 -0.001 0.000 0.270 218 S C -1.104 173.225 174.600 -0.452 0.000 1.145 218 S CA -0.462 57.594 58.200 -0.240 0.000 0.852 218 S CB 2.471 65.561 63.200 -0.184 0.000 1.119 218 S HN 1.040 nan 8.310 nan 0.000 0.465 219 A N 1.104 123.452 122.820 -0.787 0.000 2.612 219 A HA 0.885 5.204 4.320 -0.001 0.000 0.293 219 A C -1.171 176.126 177.584 -0.477 0.000 1.075 219 A CA -0.889 50.760 52.037 -0.648 0.000 0.680 219 A CB 1.639 20.282 19.000 -0.595 0.000 1.279 219 A HN 1.045 nan 8.150 nan 0.000 0.411 220 R N 1.197 121.536 120.500 -0.269 0.000 2.514 220 R HA 0.674 5.013 4.340 -0.001 0.000 0.296 220 R C -1.994 174.280 176.300 -0.042 0.000 1.012 220 R CA -0.459 55.561 56.100 -0.133 0.000 0.897 220 R CB 0.970 31.206 30.300 -0.106 0.000 1.184 220 R HN 0.691 nan 8.270 nan 0.000 0.440 221 L N 2.387 123.639 121.223 0.048 0.000 2.346 221 L HA 0.463 4.802 4.340 -0.001 0.000 0.276 221 L C 0.109 177.161 176.870 0.304 0.000 1.006 221 L CA -0.943 53.998 54.840 0.169 0.000 0.817 221 L CB 2.008 44.216 42.059 0.248 0.000 1.272 221 L HN 0.544 nan 8.230 nan 0.000 0.421 222 S N 2.038 117.908 115.700 0.283 0.000 2.586 222 S HA 0.301 4.771 4.470 -0.001 0.000 0.274 222 S C 0.029 174.850 174.600 0.369 0.000 1.281 222 S CA -0.583 57.798 58.200 0.302 0.000 1.035 222 S CB 0.876 64.185 63.200 0.182 0.000 0.962 222 S HN 0.601 nan 8.310 nan 0.000 0.512 223 R N 2.612 123.262 120.500 0.250 0.000 2.489 223 R HA 0.124 4.464 4.340 -0.001 0.000 0.287 223 R C 0.210 176.491 176.300 -0.031 0.000 1.053 223 R CA 0.190 56.176 56.100 -0.191 0.000 1.036 223 R CB 0.133 30.217 30.300 -0.361 0.000 0.966 223 R HN 0.774 nan 8.270 nan 0.000 0.432 224 F N 4.313 124.115 119.950 -0.247 0.000 2.637 224 F HA 0.281 4.808 4.527 -0.000 0.000 0.284 224 F C -0.559 175.133 175.800 -0.180 0.000 1.105 224 F CA 0.100 58.011 58.000 -0.149 0.000 1.356 224 F CB 0.933 39.882 39.000 -0.085 0.000 1.096 224 F HN 0.177 nan 8.300 nan 0.000 0.616 225 V N 0.663 120.364 119.914 -0.354 0.000 2.709 225 V HA 0.802 4.922 4.120 -0.001 0.000 0.308 225 V C 0.049 175.933 176.094 -0.351 0.000 1.062 225 V CA -0.201 61.870 62.300 -0.381 0.000 0.901 225 V CB 0.845 32.505 31.823 -0.271 0.000 1.003 225 V HN 0.545 nan 8.190 nan 0.000 0.425 226 G N 0.000 108.638 108.800 -0.270 0.000 5.446 226 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 226 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 226 G CA 0.000 44.977 45.100 -0.206 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925