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 1zmx_1_B DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVDLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRXXXX XXXVPLKYLQ ELHELHEDWL IHQXXXXXCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.007 0.000 1.109 12 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 12 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 13 K N 2.376 122.780 120.400 0.007 0.000 2.180 13 K HA 0.419 4.735 4.320 -0.006 0.000 0.251 13 K C -0.257 176.402 176.600 0.098 0.000 1.014 13 K CA -0.727 55.590 56.287 0.050 0.000 0.913 13 K CB 0.330 32.871 32.500 0.070 0.000 1.008 13 K HN 0.624 nan 8.250 nan 0.000 0.490 14 Y N 0.994 121.305 120.300 0.018 0.000 2.511 14 Y HA 0.156 4.703 4.550 -0.005 0.000 0.332 14 Y C 0.695 176.636 175.900 0.067 0.000 1.177 14 Y CA 0.565 58.685 58.100 0.034 0.000 1.422 14 Y CB 0.297 38.779 38.460 0.036 0.000 1.271 14 Y HN 0.796 nan 8.280 nan 0.000 0.550 15 A N 3.204 125.645 122.820 -0.633 0.000 2.861 15 A HA -0.263 4.054 4.320 -0.006 0.000 0.261 15 A C 0.550 178.045 177.584 -0.148 0.000 1.351 15 A CA 1.017 52.766 52.037 -0.480 0.000 0.904 15 A CB -2.392 16.270 19.000 -0.562 0.000 1.076 15 A HN 0.808 nan 8.150 nan 0.000 0.729 16 E N -0.583 119.520 120.200 -0.161 0.000 2.442 16 E HA 0.289 4.635 4.350 -0.006 0.000 0.262 16 E C 1.370 177.840 176.600 -0.215 0.000 1.004 16 E CA 0.879 57.091 56.400 -0.312 0.000 0.928 16 E CB 0.203 29.757 29.700 -0.245 0.000 0.937 16 E HN 1.635 nan 8.360 nan 0.000 0.446 17 G N 3.145 111.797 108.800 -0.247 0.000 2.416 17 G HA2 -0.331 3.626 3.960 -0.006 0.000 0.301 17 G HA3 -0.331 3.626 3.960 -0.006 0.000 0.301 17 G C 0.719 175.586 174.900 -0.055 0.000 0.985 17 G CA 1.180 46.213 45.100 -0.111 0.000 0.934 17 G HN 0.611 nan 8.290 nan 0.000 0.513 18 T N -4.377 110.154 114.554 -0.038 0.000 3.084 18 T HA 0.468 4.815 4.350 -0.006 0.000 0.270 18 T C 0.427 175.134 174.700 0.011 0.000 1.008 18 T CA 0.063 62.148 62.100 -0.024 0.000 0.900 18 T CB 0.736 69.565 68.868 -0.065 0.000 1.084 18 T HN 0.260 nan 8.240 nan 0.000 0.538 19 Q N 2.414 122.241 119.800 0.044 0.000 2.356 19 Q HA 0.507 4.844 4.340 -0.006 0.000 0.270 19 Q C -2.646 173.400 176.000 0.077 0.000 1.058 19 Q CA -1.908 53.935 55.803 0.066 0.000 0.802 19 Q CB 2.681 31.477 28.738 0.095 0.000 1.303 19 Q HN 0.276 nan 8.270 nan 0.000 0.444 20 P HA 0.222 nan 4.420 nan 0.000 0.289 20 P C -0.280 177.110 177.300 0.150 0.000 1.299 20 P CA -0.618 62.551 63.100 0.115 0.000 0.766 20 P CB 0.552 32.317 31.700 0.109 0.000 1.226 21 F N 0.526 120.499 119.950 0.038 0.000 2.612 21 F HA 0.028 4.552 4.527 -0.006 0.000 0.389 21 F C 0.201 176.026 175.800 0.041 0.000 1.055 21 F CA 1.309 59.333 58.000 0.039 0.000 1.232 21 F CB -0.075 38.944 39.000 0.031 0.000 1.044 21 F HN 0.067 nan 8.300 nan 0.000 0.560 22 T N 6.278 120.650 114.554 -0.302 0.000 2.792 22 T HA 0.511 4.858 4.350 -0.006 0.000 0.280 22 T C -0.835 173.746 174.700 -0.199 0.000 0.990 22 T CA -0.593 61.424 62.100 -0.139 0.000 0.960 22 T CB 1.359 70.195 68.868 -0.054 0.000 0.939 22 T HN 0.304 nan 8.240 nan 0.000 0.439 23 V N 5.186 125.077 119.914 -0.037 0.000 2.398 23 V HA 0.484 4.601 4.120 -0.006 0.000 0.286 23 V C -0.292 175.817 176.094 0.025 0.000 1.026 23 V CA -0.835 61.464 62.300 -0.001 0.000 0.868 23 V CB 1.416 33.280 31.823 0.070 0.000 0.982 23 V HN 0.712 nan 8.190 nan 0.000 0.443 24 L N 5.634 126.887 121.223 0.051 0.000 2.296 24 L HA 0.540 4.876 4.340 -0.006 0.000 0.286 24 L C -0.634 176.293 176.870 0.094 0.000 1.023 24 L CA -0.656 54.246 54.840 0.104 0.000 0.812 24 L CB 1.502 43.676 42.059 0.192 0.000 1.223 24 L HN 0.383 nan 8.230 nan 0.000 0.421 25 I N 3.498 124.128 120.570 0.100 0.000 2.312 25 I HA 0.297 4.464 4.170 -0.006 0.000 0.291 25 I C 0.299 176.508 176.117 0.154 0.000 1.031 25 I CA -0.193 61.168 61.300 0.102 0.000 1.293 25 I CB 0.736 38.803 38.000 0.112 0.000 1.403 25 I HN 0.578 nan 8.210 nan 0.000 0.484 26 E N 4.170 124.465 120.200 0.158 0.000 2.244 26 E HA 0.865 5.211 4.350 -0.006 0.000 0.266 26 E C -0.003 176.766 176.600 0.281 0.000 0.914 26 E CA -0.722 55.833 56.400 0.257 0.000 0.794 26 E CB 3.029 32.840 29.700 0.185 0.000 1.210 26 E HN 0.789 nan 8.360 nan 0.000 0.414 27 G N 1.348 110.327 108.800 0.299 0.000 2.325 27 G HA2 0.027 3.983 3.960 -0.006 0.000 0.297 27 G HA3 0.027 3.983 3.960 -0.006 0.000 0.297 27 G C -0.868 173.938 174.900 -0.157 0.000 1.448 27 G CA -0.949 44.216 45.100 0.108 0.000 0.838 27 G HN 0.308 nan 8.290 nan 0.000 0.579 28 N N -0.661 117.889 118.700 -0.249 0.000 2.297 28 N HA 0.215 4.951 4.740 -0.006 0.000 0.232 28 N C 0.931 176.489 175.510 0.080 0.000 1.311 28 N CA -0.314 52.646 53.050 -0.149 0.000 0.897 28 N CB 0.312 38.773 38.487 -0.043 0.000 1.137 28 N HN 0.454 nan 8.380 nan 0.000 0.449 29 I N 0.668 121.344 120.570 0.176 0.000 2.752 29 I HA -0.005 4.162 4.170 -0.006 0.000 0.289 29 I C 1.526 177.722 176.117 0.131 0.000 1.197 29 I CA 0.641 62.072 61.300 0.217 0.000 1.432 29 I CB -0.042 38.132 38.000 0.291 0.000 1.359 29 I HN 0.769 nan 8.210 nan 0.000 0.571 30 G N 4.043 112.907 108.800 0.108 0.000 2.176 30 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.252 30 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.252 30 G C 0.695 175.624 174.900 0.049 0.000 1.024 30 G CA 0.482 45.620 45.100 0.064 0.000 0.755 30 G HN 0.809 nan 8.290 nan 0.000 0.507 31 S N -0.809 114.923 115.700 0.053 0.000 2.575 31 S HA 0.443 4.909 4.470 -0.006 0.000 0.215 31 S C 1.884 176.496 174.600 0.020 0.000 0.966 31 S CA 0.928 59.143 58.200 0.026 0.000 0.911 31 S CB 0.476 63.688 63.200 0.020 0.000 0.780 31 S HN 2.287 nan 8.310 nan 0.000 0.514 32 G N 1.609 110.434 108.800 0.042 0.000 2.171 32 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.238 32 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.238 32 G C 0.594 175.543 174.900 0.083 0.000 1.039 32 G CA 0.377 45.507 45.100 0.050 0.000 0.759 32 G HN 0.502 nan 8.290 nan 0.000 0.501 33 K N -0.596 119.859 120.400 0.092 0.000 2.025 33 K HA -0.062 4.255 4.320 -0.006 0.000 0.207 33 K C 2.689 179.382 176.600 0.154 0.000 1.049 33 K CA 1.877 58.244 56.287 0.133 0.000 0.933 33 K CB -0.256 32.319 32.500 0.125 0.000 0.714 33 K HN 0.420 nan 8.250 nan 0.000 0.438 34 T N 0.408 115.025 114.554 0.104 0.000 2.746 34 T HA -0.136 4.211 4.350 -0.006 0.000 0.267 34 T C 1.997 176.740 174.700 0.071 0.000 1.039 34 T CA 1.696 63.844 62.100 0.080 0.000 1.142 34 T CB -0.434 68.467 68.868 0.054 0.000 0.866 34 T HN 0.205 nan 8.240 nan 0.000 0.444 35 T N 0.815 115.404 114.554 0.058 0.000 2.708 35 T HA -0.087 4.259 4.350 -0.006 0.000 0.266 35 T C 1.611 176.263 174.700 -0.080 0.000 1.037 35 T CA 1.120 63.224 62.100 0.007 0.000 1.146 35 T CB -0.491 68.382 68.868 0.008 0.000 0.865 35 T HN 0.476 nan 8.240 nan 0.000 0.435 36 Y N 1.223 121.451 120.300 -0.120 0.000 2.165 36 Y HA -0.063 4.483 4.550 -0.006 0.000 0.286 36 Y C 1.928 177.877 175.900 0.081 0.000 1.155 36 Y CA 1.180 59.211 58.100 -0.115 0.000 1.164 36 Y CB -0.366 38.103 38.460 0.017 0.000 0.978 36 Y HN 0.131 nan 8.280 nan 0.000 0.513 37 L N 0.169 121.498 121.223 0.177 0.000 2.291 37 L HA -0.177 4.159 4.340 -0.006 0.000 0.214 37 L C 1.897 178.889 176.870 0.204 0.000 1.120 37 L CA 0.789 55.755 54.840 0.210 0.000 0.799 37 L CB -0.495 41.650 42.059 0.144 0.000 0.925 37 L HN 0.197 nan 8.230 nan 0.000 0.446 38 N N -0.856 117.911 118.700 0.112 0.000 2.364 38 N HA -0.180 4.556 4.740 -0.006 0.000 0.183 38 N C 1.624 177.235 175.510 0.168 0.000 1.022 38 N CA 0.945 54.066 53.050 0.118 0.000 0.883 38 N CB -0.249 38.297 38.487 0.099 0.000 0.965 38 N HN 0.363 nan 8.380 nan 0.000 0.438 39 H N -1.082 117.955 119.070 -0.056 0.000 2.521 39 H HA 0.064 4.617 4.556 -0.006 0.000 0.286 39 H C 1.071 176.220 175.328 -0.300 0.000 1.034 39 H CA 0.460 56.374 56.048 -0.224 0.000 1.278 39 H CB -0.314 29.228 29.762 -0.368 0.000 1.386 39 H HN 0.256 nan 8.280 nan 0.000 0.567 40 F N -0.244 119.731 119.950 0.042 0.000 2.776 40 F HA 0.088 4.612 4.527 -0.006 0.000 0.300 40 F C 2.196 177.997 175.800 0.001 0.000 1.116 40 F CA 0.093 58.161 58.000 0.114 0.000 1.375 40 F CB 0.288 39.356 39.000 0.114 0.000 1.109 40 F HN 0.060 nan 8.300 nan 0.000 0.585 41 E N 1.865 122.110 120.200 0.074 0.000 2.114 41 E HA -0.273 4.073 4.350 -0.006 0.000 0.199 41 E C 1.873 178.401 176.600 -0.119 0.000 1.008 41 E CA 1.851 58.248 56.400 -0.005 0.000 0.810 41 E CB -0.162 29.524 29.700 -0.023 0.000 0.739 41 E HN 0.450 nan 8.360 nan 0.000 0.456 42 K N -0.912 119.275 120.400 -0.355 0.000 2.589 42 K HA -0.103 4.214 4.320 -0.006 0.000 0.192 42 K C 0.169 176.469 176.600 -0.501 0.000 1.029 42 K CA 0.828 56.836 56.287 -0.466 0.000 1.031 42 K CB -0.040 32.112 32.500 -0.580 0.000 0.821 42 K HN 0.317 nan 8.250 nan 0.000 0.502 43 Y N 0.257 120.584 120.300 0.046 0.000 2.682 43 Y HA 0.291 4.837 4.550 -0.006 0.000 0.251 43 Y C 1.295 177.233 175.900 0.063 0.000 1.172 43 Y CA -0.982 57.152 58.100 0.057 0.000 1.186 43 Y CB 0.661 39.174 38.460 0.088 0.000 1.216 43 Y HN -0.107 nan 8.280 nan 0.000 0.540 44 K N 1.016 121.497 120.400 0.134 0.000 2.127 44 K HA -0.205 4.112 4.320 -0.006 0.000 0.208 44 K C 0.903 177.557 176.600 0.090 0.000 1.047 44 K CA 1.363 57.709 56.287 0.097 0.000 0.927 44 K CB -0.161 32.369 32.500 0.049 0.000 0.716 44 K HN 0.572 nan 8.250 nan 0.000 0.450 45 N N 0.726 119.479 118.700 0.089 0.000 2.459 45 N HA -0.114 4.622 4.740 -0.006 0.000 0.181 45 N C 0.474 176.031 175.510 0.078 0.000 1.046 45 N CA 1.129 54.222 53.050 0.071 0.000 0.904 45 N CB 0.055 38.579 38.487 0.061 0.000 0.964 45 N HN 0.314 nan 8.380 nan 0.000 0.444 46 D N -0.477 119.988 120.400 0.108 0.000 2.479 46 D HA 0.332 4.968 4.640 -0.006 0.000 0.221 46 D C -0.258 176.097 176.300 0.092 0.000 1.104 46 D CA 0.069 54.123 54.000 0.091 0.000 0.849 46 D CB 1.315 42.170 40.800 0.092 0.000 1.072 46 D HN 0.040 nan 8.370 nan 0.000 0.502 47 I N 0.639 121.280 120.570 0.119 0.000 2.499 47 I HA 0.208 4.374 4.170 -0.006 0.000 0.288 47 I C -0.859 175.311 176.117 0.089 0.000 1.048 47 I CA -0.875 60.493 61.300 0.114 0.000 1.062 47 I CB 2.107 40.210 38.000 0.172 0.000 1.238 47 I HN -0.026 nan 8.210 nan 0.000 0.426 48 C N 7.914 127.252 119.300 0.064 0.000 2.555 48 C HA 0.520 4.976 4.460 -0.006 0.000 0.385 48 C C -0.307 174.700 174.990 0.028 0.000 1.296 48 C CA -0.292 58.752 59.018 0.043 0.000 1.757 48 C CB -0.606 27.155 27.740 0.035 0.000 2.445 48 C HN 0.590 nan 8.230 nan 0.000 0.571 49 L N 8.301 129.538 121.223 0.024 0.000 2.401 49 L HA 0.568 4.904 4.340 -0.006 0.000 0.263 49 L C -0.869 175.997 176.870 -0.007 0.000 1.004 49 L CA -0.042 54.804 54.840 0.010 0.000 0.881 49 L CB 0.809 42.896 42.059 0.046 0.000 1.219 49 L HN 0.644 nan 8.230 nan 0.000 0.441 50 L N 4.392 125.598 121.223 -0.028 0.000 2.276 50 L HA 0.493 4.830 4.340 -0.006 0.000 0.286 50 L C 0.772 177.609 176.870 -0.055 0.000 1.024 50 L CA -0.565 54.247 54.840 -0.047 0.000 0.826 50 L CB 1.521 43.541 42.059 -0.066 0.000 1.211 50 L HN 0.651 nan 8.230 nan 0.000 0.422 51 T N -0.814 113.706 114.554 -0.056 0.000 2.828 51 T HA 0.130 4.476 4.350 -0.006 0.000 0.290 51 T C 0.261 174.893 174.700 -0.113 0.000 1.019 51 T CA -0.698 61.366 62.100 -0.060 0.000 1.031 51 T CB 1.101 69.939 68.868 -0.051 0.000 1.001 51 T HN 0.583 nan 8.240 nan 0.000 0.531 52 E N 2.498 122.629 120.200 -0.114 0.000 2.558 52 E HA 0.026 4.372 4.350 -0.006 0.000 0.255 52 E C -1.761 174.596 176.600 -0.405 0.000 0.968 52 E CA -1.364 54.913 56.400 -0.205 0.000 0.939 52 E CB 0.380 29.995 29.700 -0.141 0.000 0.921 52 E HN 0.468 nan 8.360 nan 0.000 0.477 53 P HA -0.001 nan 4.420 nan 0.000 0.226 53 P C 0.577 177.097 177.300 -1.300 0.000 1.783 53 P CA 0.101 62.787 63.100 -0.690 0.000 0.980 53 P CB 0.031 31.443 31.700 -0.479 0.000 1.967 54 V N 0.205 119.532 119.914 -0.979 0.000 2.453 54 V HA -0.174 3.942 4.120 -0.006 0.000 0.247 54 V C 2.403 178.292 176.094 -0.342 0.000 1.048 54 V CA 1.420 63.262 62.300 -0.764 0.000 1.049 54 V CB -1.016 30.630 31.823 -0.294 0.000 0.672 54 V HN 0.214 nan 8.190 nan 0.000 0.457 55 E N 1.101 121.147 120.200 -0.257 0.000 2.085 55 E HA -0.214 4.132 4.350 -0.006 0.000 0.194 55 E C 2.202 178.776 176.600 -0.042 0.000 0.994 55 E CA 1.307 57.643 56.400 -0.106 0.000 0.801 55 E CB -0.318 29.330 29.700 -0.087 0.000 0.743 55 E HN 0.626 nan 8.360 nan 0.000 0.453 56 K N -0.193 120.154 120.400 -0.088 0.000 2.057 56 K HA -0.143 4.174 4.320 -0.006 0.000 0.207 56 K C 2.033 178.862 176.600 0.383 0.000 1.049 56 K CA 1.158 57.512 56.287 0.111 0.000 0.931 56 K CB -0.166 32.383 32.500 0.081 0.000 0.714 56 K HN 0.232 nan 8.250 nan 0.000 0.440 57 W N 1.102 122.538 121.300 0.226 0.000 2.467 57 W HA 0.023 4.680 4.660 -0.005 0.000 0.275 57 W C 1.781 178.404 176.519 0.174 0.000 1.239 57 W CA 0.215 57.743 57.345 0.304 0.000 1.266 57 W CB -0.576 29.082 29.460 0.330 0.000 1.112 57 W HN 0.065 nan 8.180 nan 0.000 0.576 58 R N -0.175 120.500 120.500 0.291 0.000 2.246 58 R HA -0.026 4.310 4.340 -0.006 0.000 0.199 58 R C -0.034 176.311 176.300 0.075 0.000 0.984 58 R CA 0.471 56.659 56.100 0.147 0.000 1.015 58 R CB -0.169 30.188 30.300 0.095 0.000 0.930 58 R HN -0.035 nan 8.270 nan 0.000 0.475 59 N N 0.136 118.887 118.700 0.085 0.000 2.707 59 N HA 0.073 4.810 4.740 -0.006 0.000 0.249 59 N C -1.654 173.874 175.510 0.030 0.000 1.299 59 N CA -0.157 52.914 53.050 0.035 0.000 0.769 59 N CB 1.238 39.739 38.487 0.023 0.000 1.236 59 N HN -0.258 nan 8.380 nan 0.000 0.524 60 V N 2.918 122.818 119.914 -0.024 0.000 2.284 60 V HA 0.318 4.434 4.120 -0.006 0.000 0.260 60 V C 0.340 176.384 176.094 -0.084 0.000 1.084 60 V CA -0.870 61.366 62.300 -0.107 0.000 0.894 60 V CB 0.226 31.860 31.823 -0.315 0.000 1.119 60 V HN 0.657 nan 8.190 nan 0.000 0.484 61 N N 4.425 123.099 118.700 -0.044 0.000 2.707 61 N HA -0.254 4.482 4.740 -0.006 0.000 0.253 61 N C 1.317 176.807 175.510 -0.032 0.000 0.998 61 N CA 1.419 54.450 53.050 -0.031 0.000 0.751 61 N CB -0.878 37.590 38.487 -0.032 0.000 0.920 61 N HN 1.312 nan 8.380 nan 0.000 0.539 62 G N -2.888 105.894 108.800 -0.029 0.000 2.317 62 G HA2 -0.343 3.614 3.960 -0.006 0.000 0.227 62 G HA3 -0.343 3.614 3.960 -0.006 0.000 0.227 62 G C 0.082 174.952 174.900 -0.049 0.000 1.042 62 G CA 0.159 45.240 45.100 -0.032 0.000 0.623 62 G HN 0.476 nan 8.290 nan 0.000 0.509 63 V N 2.093 121.965 119.914 -0.069 0.000 2.614 63 V HA 0.446 4.563 4.120 -0.006 0.000 0.291 63 V C 0.204 176.234 176.094 -0.106 0.000 1.049 63 V CA -0.086 62.148 62.300 -0.111 0.000 1.038 63 V CB 1.741 33.482 31.823 -0.136 0.000 0.980 63 V HN 0.346 nan 8.190 nan 0.000 0.481 64 D N 4.018 124.337 120.400 -0.135 0.000 2.467 64 D HA 0.267 4.903 4.640 -0.006 0.000 0.220 64 D C 0.852 177.054 176.300 -0.162 0.000 1.103 64 D CA -0.130 53.814 54.000 -0.093 0.000 0.886 64 D CB 1.172 41.925 40.800 -0.079 0.000 1.025 64 D HN 0.479 nan 8.370 nan 0.000 0.514 65 L N 3.091 124.274 121.223 -0.066 0.000 2.093 65 L HA -0.162 4.175 4.340 -0.006 0.000 0.208 65 L C 2.238 179.012 176.870 -0.160 0.000 1.085 65 L CA 0.498 55.302 54.840 -0.061 0.000 0.755 65 L CB -0.172 42.012 42.059 0.209 0.000 0.904 65 L HN 0.391 nan 8.230 nan 0.000 0.435 66 L N 0.174 121.347 121.223 -0.083 0.000 2.012 66 L HA -0.244 4.093 4.340 -0.006 0.000 0.210 66 L C 2.374 179.037 176.870 -0.345 0.000 1.073 66 L CA 1.853 56.459 54.840 -0.390 0.000 0.748 66 L CB -0.496 41.594 42.059 0.051 0.000 0.891 66 L HN 0.219 nan 8.230 nan 0.000 0.431 67 E N -0.662 119.443 120.200 -0.157 0.000 2.031 67 E HA -0.221 4.125 4.350 -0.006 0.000 0.193 67 E C 2.272 178.759 176.600 -0.189 0.000 0.994 67 E CA 1.487 57.824 56.400 -0.104 0.000 0.800 67 E CB -0.251 29.395 29.700 -0.090 0.000 0.752 67 E HN 0.546 nan 8.360 nan 0.000 0.447 68 L N 0.650 121.666 121.223 -0.345 0.000 2.187 68 L HA -0.198 4.138 4.340 -0.006 0.000 0.213 68 L C 2.635 179.338 176.870 -0.279 0.000 1.100 68 L CA 0.626 55.159 54.840 -0.513 0.000 0.765 68 L CB -0.293 41.037 42.059 -1.215 0.000 0.904 68 L HN 0.381 nan 8.230 nan 0.000 0.437 69 M N -1.167 118.253 119.600 -0.301 0.000 2.160 69 M HA -0.196 4.281 4.480 -0.006 0.000 0.264 69 M C 2.243 178.407 176.300 -0.226 0.000 1.073 69 M CA 1.880 57.013 55.300 -0.279 0.000 1.142 69 M CB -0.346 31.805 32.600 -0.747 0.000 1.358 69 M HN 0.158 nan 8.290 nan 0.000 0.422 70 Y N 0.208 120.395 120.300 -0.188 0.000 2.293 70 Y HA -0.228 4.319 4.550 -0.006 0.000 0.291 70 Y C 2.586 178.437 175.900 -0.081 0.000 1.137 70 Y CA 1.209 59.229 58.100 -0.133 0.000 1.202 70 Y CB -0.122 38.257 38.460 -0.135 0.000 0.990 70 Y HN 0.258 nan 8.280 nan 0.000 0.537 71 K N -0.097 120.342 120.400 0.065 0.000 2.057 71 K HA -0.164 4.153 4.320 -0.006 0.000 0.206 71 K C -0.132 176.510 176.600 0.069 0.000 1.050 71 K CA 1.666 57.978 56.287 0.042 0.000 0.935 71 K CB 0.230 32.726 32.500 -0.006 0.000 0.715 71 K HN 0.042 nan 8.250 nan 0.000 0.439 72 D N -1.300 119.163 120.400 0.105 0.000 2.668 72 D HA 0.170 4.806 4.640 -0.006 0.000 0.247 72 D C -2.400 174.002 176.300 0.170 0.000 1.268 72 D CA -1.725 52.367 54.000 0.154 0.000 0.842 72 D CB 1.326 42.264 40.800 0.230 0.000 1.399 72 D HN -0.139 nan 8.370 nan 0.000 0.530 73 P HA -0.088 nan 4.420 nan 0.000 0.217 73 P C 1.285 178.632 177.300 0.079 0.000 1.150 73 P CA 0.860 64.010 63.100 0.082 0.000 0.832 73 P CB 0.330 32.065 31.700 0.059 0.000 0.787 74 K N -0.181 120.253 120.400 0.057 0.000 2.281 74 K HA -0.168 4.148 4.320 -0.006 0.000 0.203 74 K C 2.004 178.595 176.600 -0.015 0.000 1.046 74 K CA 1.110 57.414 56.287 0.028 0.000 0.938 74 K CB -0.132 32.380 32.500 0.020 0.000 0.737 74 K HN 0.218 nan 8.250 nan 0.000 0.458 75 K N -0.871 119.508 120.400 -0.035 0.000 2.262 75 K HA -0.022 4.294 4.320 -0.006 0.000 0.200 75 K C 1.177 177.569 176.600 -0.347 0.000 1.058 75 K CA 0.324 56.477 56.287 -0.223 0.000 0.974 75 K CB 0.248 32.576 32.500 -0.287 0.000 0.910 75 K HN 0.092 nan 8.250 nan 0.000 0.484 76 W N 0.257 121.555 121.300 -0.004 0.000 3.177 76 W HA 0.296 4.954 4.660 -0.003 0.000 0.309 76 W C 1.736 178.275 176.519 0.033 0.000 1.224 76 W CA 0.097 57.441 57.345 -0.001 0.000 1.718 76 W CB 0.493 29.933 29.460 -0.034 0.000 1.078 76 W HN 0.110 nan 8.180 nan 0.000 0.618 77 A N 0.715 123.653 122.820 0.196 0.000 1.877 77 A HA -0.245 4.072 4.320 -0.006 0.000 0.216 77 A C 1.903 179.594 177.584 0.179 0.000 1.186 77 A CA 2.111 54.265 52.037 0.194 0.000 0.620 77 A CB -0.730 18.354 19.000 0.140 0.000 0.822 77 A HN 0.276 nan 8.150 nan 0.000 0.443 78 M N 0.830 120.487 119.600 0.095 0.000 2.065 78 M HA -0.064 4.412 4.480 -0.006 0.000 0.259 78 M C -0.860 175.453 176.300 0.022 0.000 1.071 78 M CA 2.543 57.866 55.300 0.040 0.000 1.109 78 M CB -1.161 31.438 32.600 -0.002 0.000 1.313 78 M HN 0.222 nan 8.290 nan 0.000 0.408 79 P HA -0.150 nan 4.420 nan 0.000 0.216 79 P C 1.770 179.138 177.300 0.113 0.000 1.153 79 P CA 1.449 64.592 63.100 0.072 0.000 0.848 79 P CB -0.607 31.176 31.700 0.138 0.000 0.787 80 F N 1.568 121.549 119.950 0.053 0.000 2.046 80 F HA -0.196 4.326 4.527 -0.007 0.000 0.297 80 F C 2.322 178.025 175.800 -0.162 0.000 1.123 80 F CA 1.795 59.772 58.000 -0.038 0.000 1.199 80 F CB -1.057 37.902 39.000 -0.068 0.000 0.972 80 F HN -0.222 nan 8.300 nan 0.000 0.474 81 Q N 0.216 119.805 119.800 -0.351 0.000 2.096 81 Q HA -0.200 4.136 4.340 -0.006 0.000 0.204 81 Q C 2.607 178.363 176.000 -0.406 0.000 0.982 81 Q CA 1.670 57.195 55.803 -0.464 0.000 0.850 81 Q CB -1.174 27.492 28.738 -0.120 0.000 0.901 81 Q HN 0.518 nan 8.270 nan 0.000 0.422 82 S N -0.214 115.321 115.700 -0.275 0.000 2.365 82 S HA -0.215 4.252 4.470 -0.006 0.000 0.225 82 S C 1.850 176.272 174.600 -0.297 0.000 1.039 82 S CA 1.293 59.307 58.200 -0.310 0.000 1.033 82 S CB -0.324 62.728 63.200 -0.247 0.000 0.887 82 S HN 0.465 nan 8.310 nan 0.000 0.447 83 Y N 1.975 122.047 120.300 -0.379 0.000 2.181 83 Y HA -0.065 4.482 4.550 -0.005 0.000 0.288 83 Y C 2.256 177.905 175.900 -0.417 0.000 1.146 83 Y CA 1.235 59.133 58.100 -0.336 0.000 1.164 83 Y CB -0.764 37.552 38.460 -0.239 0.000 0.982 83 Y HN 0.116 nan 8.280 nan 0.000 0.515 84 V N -0.536 118.878 119.914 -0.833 0.000 2.255 84 V HA -0.385 3.731 4.120 -0.006 0.000 0.247 84 V C 2.310 178.132 176.094 -0.453 0.000 1.051 84 V CA 2.531 64.288 62.300 -0.905 0.000 1.018 84 V CB -1.266 29.814 31.823 -1.239 0.000 0.641 84 V HN 0.439 nan 8.190 nan 0.000 0.445 85 T N 0.464 114.787 114.554 -0.385 0.000 2.665 85 T HA -0.259 4.088 4.350 -0.006 0.000 0.268 85 T C 1.867 176.420 174.700 -0.244 0.000 1.035 85 T CA 2.140 64.094 62.100 -0.243 0.000 1.151 85 T CB -0.428 68.258 68.868 -0.303 0.000 0.862 85 T HN 0.317 nan 8.240 nan 0.000 0.438 86 L N 1.626 122.652 121.223 -0.329 0.000 1.989 86 L HA -0.126 4.211 4.340 -0.006 0.000 0.211 86 L C 2.756 179.479 176.870 -0.244 0.000 1.071 86 L CA 2.542 57.215 54.840 -0.279 0.000 0.749 86 L CB -1.438 40.461 42.059 -0.267 0.000 0.890 86 L HN 0.468 nan 8.230 nan 0.000 0.431 87 T N -3.629 110.717 114.554 -0.347 0.000 2.833 87 T HA -0.206 4.140 4.350 -0.006 0.000 0.269 87 T C 1.925 176.550 174.700 -0.124 0.000 1.054 87 T CA 1.469 63.437 62.100 -0.219 0.000 1.135 87 T CB -0.443 68.348 68.868 -0.129 0.000 0.869 87 T HN 0.222 nan 8.240 nan 0.000 0.466 88 M N 1.196 120.731 119.600 -0.108 0.000 2.067 88 M HA 0.117 4.593 4.480 -0.006 0.000 0.260 88 M C 2.488 178.738 176.300 -0.083 0.000 1.069 88 M CA 1.268 56.494 55.300 -0.123 0.000 1.117 88 M CB -1.383 31.174 32.600 -0.072 0.000 1.334 88 M HN 0.304 nan 8.290 nan 0.000 0.407 89 L N -0.396 120.828 121.223 0.003 0.000 2.079 89 L HA -0.277 4.060 4.340 -0.006 0.000 0.210 89 L C 2.554 179.457 176.870 0.056 0.000 1.081 89 L CA 1.343 56.225 54.840 0.071 0.000 0.752 89 L CB -0.640 41.436 42.059 0.029 0.000 0.896 89 L HN 0.424 nan 8.230 nan 0.000 0.433 90 Q N -0.767 119.027 119.800 -0.009 0.000 2.096 90 Q HA -0.187 4.150 4.340 -0.006 0.000 0.204 90 Q C 2.422 178.414 176.000 -0.013 0.000 0.982 90 Q CA 1.964 57.767 55.803 -0.001 0.000 0.850 90 Q CB -0.027 28.691 28.738 -0.034 0.000 0.901 90 Q HN 0.412 nan 8.270 nan 0.000 0.422 91 S N -0.518 115.135 115.700 -0.079 0.000 2.357 91 S HA -0.116 4.351 4.470 -0.006 0.000 0.221 91 S C 1.623 176.172 174.600 -0.085 0.000 1.031 91 S CA 0.692 58.821 58.200 -0.118 0.000 0.982 91 S CB -0.232 62.838 63.200 -0.216 0.000 0.853 91 S HN 0.423 nan 8.310 nan 0.000 0.458 92 H N 1.356 120.403 119.070 -0.038 0.000 2.457 92 H HA -0.034 4.518 4.556 -0.006 0.000 0.297 92 H C 2.281 177.585 175.328 -0.039 0.000 1.092 92 H CA 1.796 57.813 56.048 -0.051 0.000 1.309 92 H CB -0.306 29.404 29.762 -0.087 0.000 1.382 92 H HN 0.585 nan 8.280 nan 0.000 0.535 93 T N -3.095 111.521 114.554 0.104 0.000 2.985 93 T HA 0.435 4.781 4.350 -0.006 0.000 0.254 93 T C 1.079 175.793 174.700 0.024 0.000 1.021 93 T CA 0.214 62.342 62.100 0.046 0.000 0.957 93 T CB 0.073 69.001 68.868 0.101 0.000 1.047 93 T HN 0.316 nan 8.240 nan 0.000 0.511 94 A N 4.381 127.223 122.820 0.037 0.000 2.580 94 A HA 0.409 4.726 4.320 -0.006 0.000 0.244 94 A C -1.976 175.618 177.584 0.016 0.000 1.045 94 A CA -0.750 51.303 52.037 0.027 0.000 0.761 94 A CB -0.354 18.653 19.000 0.011 0.000 0.962 94 A HN 0.389 nan 8.150 nan 0.000 0.512 95 P HA 0.380 nan 4.420 nan 0.000 0.278 95 P C -0.253 177.057 177.300 0.016 0.000 1.238 95 P CA 0.025 63.131 63.100 0.010 0.000 0.794 95 P CB 1.437 33.144 31.700 0.012 0.000 0.955 96 T N 1.090 115.655 114.554 0.018 0.000 2.942 96 T HA 0.246 4.592 4.350 -0.006 0.000 0.327 96 T C 0.606 175.321 174.700 0.026 0.000 1.360 96 T CA -0.558 61.556 62.100 0.023 0.000 1.055 96 T CB 0.710 69.594 68.868 0.027 0.000 1.261 96 T HN 0.187 nan 8.240 nan 0.000 0.485 97 N N 1.463 120.179 118.700 0.027 0.000 2.415 97 N HA 0.078 4.814 4.740 -0.006 0.000 0.176 97 N C 0.322 175.852 175.510 0.033 0.000 1.042 97 N CA 0.338 53.405 53.050 0.027 0.000 0.902 97 N CB 0.248 38.749 38.487 0.024 0.000 0.986 97 N HN 0.501 nan 8.380 nan 0.000 0.447 98 K N 1.243 121.666 120.400 0.038 0.000 2.397 98 K HA 0.035 4.352 4.320 -0.006 0.000 0.265 98 K C 0.999 177.630 176.600 0.052 0.000 0.982 98 K CA 0.078 56.393 56.287 0.046 0.000 0.931 98 K CB 0.779 33.311 32.500 0.053 0.000 0.943 98 K HN -0.101 nan 8.250 nan 0.000 0.501 99 K N 0.528 120.961 120.400 0.054 0.000 2.367 99 K HA 0.124 4.441 4.320 -0.006 0.000 0.194 99 K C 0.232 176.888 176.600 0.094 0.000 1.027 99 K CA -0.053 56.271 56.287 0.061 0.000 1.075 99 K CB -0.096 32.427 32.500 0.037 0.000 0.845 99 K HN 0.354 nan 8.250 nan 0.000 0.529 100 L N 0.084 121.365 121.223 0.097 0.000 2.455 100 L HA 0.387 4.723 4.340 -0.006 0.000 0.264 100 L C -1.524 175.409 176.870 0.106 0.000 0.968 100 L CA -0.437 54.486 54.840 0.138 0.000 0.827 100 L CB 2.079 44.212 42.059 0.123 0.000 1.317 100 L HN -0.237 nan 8.230 nan 0.000 0.407 101 K N 5.050 125.514 120.400 0.107 0.000 2.397 101 K HA 0.660 4.976 4.320 -0.006 0.000 0.253 101 K C -1.689 174.929 176.600 0.030 0.000 0.932 101 K CA -0.555 55.766 56.287 0.056 0.000 0.795 101 K CB 1.428 33.958 32.500 0.049 0.000 1.159 101 K HN 0.662 nan 8.250 nan 0.000 0.424 102 I N 4.723 125.285 120.570 -0.013 0.000 2.418 102 I HA 0.349 4.516 4.170 -0.006 0.000 0.287 102 I C -0.501 175.588 176.117 -0.047 0.000 1.008 102 I CA -0.585 60.678 61.300 -0.061 0.000 1.104 102 I CB 1.883 39.761 38.000 -0.202 0.000 1.264 102 I HN 0.484 nan 8.210 nan 0.000 0.438 103 M N 5.331 124.917 119.600 -0.022 0.000 2.311 103 M HA 0.316 4.793 4.480 -0.006 0.000 0.325 103 M C -0.334 175.973 176.300 0.011 0.000 1.061 103 M CA -0.553 54.731 55.300 -0.026 0.000 0.957 103 M CB 2.155 34.727 32.600 -0.047 0.000 1.646 103 M HN 0.492 nan 8.290 nan 0.000 0.434 104 E N 5.173 125.377 120.200 0.007 0.000 2.223 104 E HA 0.258 4.604 4.350 -0.006 0.000 0.282 104 E C -0.481 176.165 176.600 0.077 0.000 1.046 104 E CA -0.156 56.277 56.400 0.055 0.000 0.857 104 E CB 0.625 30.351 29.700 0.043 0.000 1.055 104 E HN 0.550 nan 8.360 nan 0.000 0.409 105 R N 1.189 121.781 120.500 0.154 0.000 3.824 105 R HA -0.192 4.145 4.340 -0.006 0.000 0.502 105 R C -0.874 175.526 176.300 0.167 0.000 0.241 105 R CA 1.099 57.329 56.100 0.217 0.000 1.568 105 R CB -1.647 28.788 30.300 0.226 0.000 1.045 105 R HN 0.908 nan 8.270 nan 0.000 0.545 106 S N -1.757 114.056 115.700 0.189 0.000 2.636 106 S HA 0.376 4.843 4.470 -0.006 0.000 0.268 106 S C 0.604 175.236 174.600 0.053 0.000 1.159 106 S CA -0.352 57.951 58.200 0.171 0.000 0.815 106 S CB 1.163 64.616 63.200 0.423 0.000 1.130 106 S HN 0.732 nan 8.310 nan 0.000 0.471 107 I N 0.511 121.083 120.570 0.004 0.000 2.315 107 I HA -0.105 4.061 4.170 -0.006 0.000 0.251 107 I C 1.630 177.413 176.117 -0.557 0.000 1.125 107 I CA 1.674 62.796 61.300 -0.298 0.000 1.392 107 I CB -0.252 37.502 38.000 -0.409 0.000 1.065 107 I HN 0.684 nan 8.210 nan 0.000 0.424 108 F N 0.630 120.412 119.950 -0.280 0.000 2.084 108 F HA -0.215 4.308 4.527 -0.005 0.000 0.296 108 F C 2.837 178.117 175.800 -0.865 0.000 1.111 108 F CA 1.377 58.962 58.000 -0.691 0.000 1.224 108 F CB -1.082 37.702 39.000 -0.359 0.000 0.991 108 F HN 0.099 nan 8.300 nan 0.000 0.471 109 S N 0.752 116.289 115.700 -0.272 0.000 2.383 109 S HA -0.211 4.255 4.470 -0.006 0.000 0.229 109 S C 2.213 176.825 174.600 0.021 0.000 1.030 109 S CA 0.818 58.923 58.200 -0.157 0.000 1.002 109 S CB -1.100 62.298 63.200 0.330 0.000 0.829 109 S HN 0.344 nan 8.310 nan 0.000 0.467 110 A N 2.544 125.359 122.820 -0.008 0.000 1.883 110 A HA -0.128 4.188 4.320 -0.006 0.000 0.217 110 A C 2.300 179.825 177.584 -0.099 0.000 1.186 110 A CA 1.711 53.757 52.037 0.015 0.000 0.624 110 A CB -0.687 18.255 19.000 -0.098 0.000 0.822 110 A HN 0.536 nan 8.150 nan 0.000 0.444 111 R N -1.759 118.456 120.500 -0.475 0.000 2.055 111 R HA -0.082 4.255 4.340 -0.006 0.000 0.228 111 R C 1.995 178.062 176.300 -0.387 0.000 1.143 111 R CA 1.675 57.343 56.100 -0.720 0.000 0.945 111 R CB -0.433 28.935 30.300 -1.552 0.000 0.841 111 R HN 0.644 nan 8.270 nan 0.000 0.429 112 Y N -0.797 119.239 120.300 -0.440 0.000 2.457 112 Y HA -0.120 4.427 4.550 -0.006 0.000 0.292 112 Y C 2.226 177.926 175.900 -0.335 0.000 1.125 112 Y CA 0.155 57.991 58.100 -0.439 0.000 1.254 112 Y CB 0.339 38.326 38.460 -0.787 0.000 1.012 112 Y HN 0.228 nan 8.280 nan 0.000 0.555 113 C N -1.982 117.203 119.300 -0.191 0.000 2.463 113 C HA 0.103 4.560 4.460 -0.006 0.000 0.322 113 C C 2.225 177.087 174.990 -0.212 0.000 1.556 113 C CA -0.327 58.530 59.018 -0.267 0.000 2.225 113 C CB -1.107 26.324 27.740 -0.514 0.000 1.995 113 C HN 0.341 nan 8.230 nan 0.000 0.678 114 F N 1.742 121.687 119.950 -0.008 0.000 2.060 114 F HA -0.116 4.408 4.527 -0.006 0.000 0.295 114 F C 2.495 178.345 175.800 0.084 0.000 1.120 114 F CA 1.616 59.654 58.000 0.064 0.000 1.205 114 F CB -1.106 37.944 39.000 0.084 0.000 0.986 114 F HN -0.056 nan 8.300 nan 0.000 0.470 115 V N 0.084 120.147 119.914 0.247 0.000 2.287 115 V HA -0.304 3.812 4.120 -0.006 0.000 0.248 115 V C 2.387 178.617 176.094 0.227 0.000 1.053 115 V CA 2.244 64.688 62.300 0.240 0.000 1.027 115 V CB -0.592 31.385 31.823 0.256 0.000 0.646 115 V HN 0.266 nan 8.190 nan 0.000 0.447 116 E N 0.915 121.213 120.200 0.163 0.000 2.058 116 E HA -0.259 4.087 4.350 -0.006 0.000 0.194 116 E C 2.097 178.717 176.600 0.034 0.000 0.997 116 E CA 2.069 58.524 56.400 0.093 0.000 0.801 116 E CB -0.623 29.110 29.700 0.055 0.000 0.746 116 E HN 0.638 nan 8.360 nan 0.000 0.450 117 N N -0.748 117.976 118.700 0.040 0.000 2.142 117 N HA -0.157 4.580 4.740 -0.006 0.000 0.186 117 N C 1.931 177.509 175.510 0.112 0.000 1.023 117 N CA 1.376 54.454 53.050 0.046 0.000 0.852 117 N CB -0.130 38.355 38.487 -0.005 0.000 0.998 117 N HN 0.264 nan 8.380 nan 0.000 0.424 118 M N 0.591 120.291 119.600 0.166 0.000 2.213 118 M HA -0.145 4.332 4.480 -0.006 0.000 0.263 118 M C 2.355 178.720 176.300 0.110 0.000 1.062 118 M CA 1.187 56.594 55.300 0.178 0.000 1.105 118 M CB -0.094 32.635 32.600 0.215 0.000 1.385 118 M HN 0.130 nan 8.290 nan 0.000 0.417 119 R N 0.143 120.679 120.500 0.059 0.000 2.062 119 R HA -0.136 4.201 4.340 -0.006 0.000 0.231 119 R C 2.174 178.438 176.300 -0.060 0.000 1.136 119 R CA 1.583 57.648 56.100 -0.057 0.000 0.948 119 R CB -0.139 29.958 30.300 -0.339 0.000 0.845 119 R HN 0.289 nan 8.270 nan 0.000 0.430 120 R N 0.578 121.050 120.500 -0.047 0.000 2.091 120 R HA -0.135 4.201 4.340 -0.006 0.000 0.238 120 R C 1.716 178.025 176.300 0.015 0.000 1.136 120 R CA 1.988 58.073 56.100 -0.025 0.000 0.959 120 R CB -0.429 29.866 30.300 -0.010 0.000 0.856 120 R HN 0.611 nan 8.270 nan 0.000 0.437 121 N N -0.689 118.043 118.700 0.054 0.000 2.314 121 N HA 0.009 4.745 4.740 -0.006 0.000 0.200 121 N C 0.540 176.086 175.510 0.060 0.000 1.135 121 N CA 0.516 53.609 53.050 0.071 0.000 0.835 121 N CB 0.828 39.386 38.487 0.118 0.000 0.989 121 N HN 0.225 nan 8.380 nan 0.000 0.478 122 G N 0.442 109.268 108.800 0.044 0.000 2.153 122 G HA2 -0.342 3.615 3.960 -0.006 0.000 0.252 122 G HA3 -0.342 3.615 3.960 -0.006 0.000 0.252 122 G C 0.818 175.749 174.900 0.053 0.000 0.994 122 G CA 0.581 45.704 45.100 0.039 0.000 0.698 122 G HN 0.434 nan 8.290 nan 0.000 0.521 123 S N -0.690 115.054 115.700 0.074 0.000 2.355 123 S HA 0.140 4.606 4.470 -0.006 0.000 0.222 123 S C 1.209 175.856 174.600 0.079 0.000 1.031 123 S CA 0.659 58.907 58.200 0.080 0.000 0.993 123 S CB 0.049 63.312 63.200 0.105 0.000 0.859 123 S HN 0.484 nan 8.310 nan 0.000 0.453 124 L N 2.288 123.568 121.223 0.095 0.000 2.260 124 L HA 0.344 4.681 4.340 -0.006 0.000 0.289 124 L C 0.362 177.284 176.870 0.087 0.000 1.057 124 L CA -0.359 54.545 54.840 0.106 0.000 0.811 124 L CB 0.875 43.035 42.059 0.168 0.000 1.184 124 L HN 0.161 nan 8.230 nan 0.000 0.429 125 E N 1.143 121.385 120.200 0.070 0.000 2.392 125 E HA -0.060 4.287 4.350 -0.006 0.000 0.256 125 E C 0.589 177.246 176.600 0.094 0.000 1.145 125 E CA -0.236 56.199 56.400 0.059 0.000 0.929 125 E CB 0.872 30.594 29.700 0.037 0.000 0.998 125 E HN 0.416 nan 8.360 nan 0.000 0.442 126 Q N 1.198 121.046 119.800 0.079 0.000 2.045 126 Q HA -0.150 4.187 4.340 -0.006 0.000 0.206 126 Q C 1.849 177.936 176.000 0.144 0.000 0.991 126 Q CA 2.324 58.198 55.803 0.118 0.000 0.851 126 Q CB -0.832 27.953 28.738 0.077 0.000 0.911 126 Q HN 0.761 nan 8.270 nan 0.000 0.418 127 G N -0.486 108.365 108.800 0.084 0.000 2.442 127 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.219 127 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.219 127 G C 1.386 176.323 174.900 0.062 0.000 1.141 127 G CA 1.071 46.206 45.100 0.060 0.000 0.763 127 G HN 0.356 nan 8.290 nan 0.000 0.554 128 M N -1.120 118.526 119.600 0.076 0.000 2.099 128 M HA 0.049 4.525 4.480 -0.006 0.000 0.262 128 M C 2.322 178.683 176.300 0.102 0.000 1.067 128 M CA 1.229 56.571 55.300 0.070 0.000 1.124 128 M CB -0.358 32.281 32.600 0.064 0.000 1.353 128 M HN 0.324 nan 8.290 nan 0.000 0.410 129 Y N 1.531 121.856 120.300 0.042 0.000 2.097 129 Y HA -0.300 4.246 4.550 -0.007 0.000 0.282 129 Y C 2.117 178.057 175.900 0.068 0.000 1.152 129 Y CA 1.825 59.963 58.100 0.062 0.000 1.136 129 Y CB -0.528 37.969 38.460 0.062 0.000 0.975 129 Y HN 0.258 nan 8.280 nan 0.000 0.498 130 N N -0.399 118.302 118.700 0.002 0.000 2.149 130 N HA -0.175 4.561 4.740 -0.006 0.000 0.188 130 N C 1.772 177.219 175.510 -0.106 0.000 1.019 130 N CA 1.999 54.998 53.050 -0.085 0.000 0.857 130 N CB -0.726 37.784 38.487 0.038 0.000 0.997 130 N HN 0.435 nan 8.380 nan 0.000 0.426 131 T N 2.143 116.670 114.554 -0.045 0.000 2.674 131 T HA -0.014 4.333 4.350 -0.006 0.000 0.265 131 T C 2.187 176.901 174.700 0.024 0.000 1.039 131 T CA 0.657 62.756 62.100 -0.002 0.000 1.150 131 T CB -0.290 68.602 68.868 0.039 0.000 0.864 131 T HN 0.139 nan 8.240 nan 0.000 0.427 132 L N 0.804 121.994 121.223 -0.056 0.000 2.043 132 L HA -0.133 4.203 4.340 -0.006 0.000 0.212 132 L C 2.946 179.705 176.870 -0.185 0.000 1.075 132 L CA 1.283 56.031 54.840 -0.154 0.000 0.752 132 L CB -0.524 41.457 42.059 -0.129 0.000 0.891 132 L HN 0.195 nan 8.230 nan 0.000 0.432 133 E N -0.191 119.895 120.200 -0.189 0.000 2.072 133 E HA -0.184 4.162 4.350 -0.006 0.000 0.191 133 E C 2.164 178.766 176.600 0.003 0.000 0.985 133 E CA 0.833 57.187 56.400 -0.077 0.000 0.801 133 E CB -0.055 29.449 29.700 -0.326 0.000 0.750 133 E HN 0.376 nan 8.360 nan 0.000 0.452 134 E N -0.164 120.003 120.200 -0.054 0.000 2.085 134 E HA -0.182 4.164 4.350 -0.006 0.000 0.194 134 E C 1.909 178.478 176.600 -0.052 0.000 0.994 134 E CA 0.682 57.041 56.400 -0.068 0.000 0.801 134 E CB -0.483 29.130 29.700 -0.146 0.000 0.743 134 E HN 0.379 nan 8.360 nan 0.000 0.453 135 W N 0.229 121.452 121.300 -0.128 0.000 2.354 135 W HA -0.201 4.454 4.660 -0.008 0.000 0.315 135 W C 2.299 178.778 176.519 -0.066 0.000 1.206 135 W CA 1.314 58.580 57.345 -0.131 0.000 1.290 135 W CB -0.849 28.431 29.460 -0.301 0.000 1.152 135 W HN 0.178 nan 8.180 nan 0.000 0.489 136 Y N 0.422 120.842 120.300 0.201 0.000 2.151 136 Y HA -0.333 4.214 4.550 -0.005 0.000 0.284 136 Y C 2.386 178.325 175.900 0.064 0.000 1.166 136 Y CA 1.600 59.740 58.100 0.067 0.000 1.163 136 Y CB -0.511 37.925 38.460 -0.038 0.000 0.974 136 Y HN -0.091 nan 8.280 nan 0.000 0.511 137 K N -0.769 119.760 120.400 0.215 0.000 2.057 137 K HA -0.196 4.121 4.320 -0.006 0.000 0.206 137 K C 1.918 178.591 176.600 0.123 0.000 1.050 137 K CA 1.598 57.967 56.287 0.136 0.000 0.935 137 K CB -0.469 32.087 32.500 0.094 0.000 0.715 137 K HN 0.257 nan 8.250 nan 0.000 0.439 138 F N 1.793 121.740 119.950 -0.004 0.000 2.186 138 F HA -0.081 4.444 4.527 -0.004 0.000 0.299 138 F C 1.863 177.689 175.800 0.043 0.000 1.090 138 F CA 0.943 58.922 58.000 -0.035 0.000 1.307 138 F CB -0.069 38.826 39.000 -0.174 0.000 1.019 138 F HN -0.134 nan 8.300 nan 0.000 0.489 139 I N 0.936 121.590 120.570 0.140 0.000 2.226 139 I HA -0.295 3.871 4.170 -0.006 0.000 0.245 139 I C 2.351 178.442 176.117 -0.044 0.000 1.100 139 I CA 1.847 63.190 61.300 0.072 0.000 1.374 139 I CB -0.563 37.545 38.000 0.180 0.000 1.057 139 I HN 0.272 nan 8.210 nan 0.000 0.413 140 E N 0.650 120.845 120.200 -0.008 0.000 2.274 140 E HA -0.208 4.139 4.350 -0.006 0.000 0.194 140 E C 1.617 178.184 176.600 -0.054 0.000 0.996 140 E CA 0.908 57.302 56.400 -0.011 0.000 0.840 140 E CB -0.335 29.391 29.700 0.043 0.000 0.772 140 E HN 0.562 nan 8.360 nan 0.000 0.491 141 E N 0.677 120.794 120.200 -0.138 0.000 2.371 141 E HA -0.048 4.299 4.350 -0.006 0.000 0.194 141 E C 1.619 178.083 176.600 -0.228 0.000 1.012 141 E CA 1.081 57.380 56.400 -0.169 0.000 0.860 141 E CB 0.319 29.907 29.700 -0.186 0.000 0.811 141 E HN 0.378 nan 8.360 nan 0.000 0.502 142 S N -0.834 114.681 115.700 -0.308 0.000 2.663 142 S HA 0.201 4.668 4.470 -0.006 0.000 0.247 142 S C 0.487 175.054 174.600 -0.055 0.000 1.074 142 S CA -0.437 57.596 58.200 -0.278 0.000 0.955 142 S CB 0.518 63.334 63.200 -0.640 0.000 0.901 142 S HN -0.051 nan 8.310 nan 0.000 0.505 143 I N 2.354 122.917 120.570 -0.012 0.000 2.474 143 I HA 0.417 4.583 4.170 -0.006 0.000 0.294 143 I C -0.646 175.523 176.117 0.086 0.000 1.005 143 I CA -0.895 60.472 61.300 0.112 0.000 1.113 143 I CB 1.803 39.881 38.000 0.129 0.000 1.289 143 I HN 0.243 nan 8.210 nan 0.000 0.436 144 H N 5.884 124.959 119.070 0.008 0.000 2.723 144 H HA 0.442 4.994 4.556 -0.006 0.000 0.294 144 H C -1.198 174.096 175.328 -0.057 0.000 1.079 144 H CA -0.304 55.725 56.048 -0.032 0.000 1.411 144 H CB 0.814 30.548 29.762 -0.047 0.000 1.439 144 H HN 0.248 nan 8.280 nan 0.000 0.474 145 V N 6.511 126.097 119.914 -0.546 0.000 2.277 145 V HA 0.094 4.210 4.120 -0.006 0.000 0.269 145 V C 0.118 175.863 176.094 -0.583 0.000 1.036 145 V CA -0.809 61.151 62.300 -0.566 0.000 0.821 145 V CB 0.500 31.977 31.823 -0.576 0.000 1.052 145 V HN 0.763 nan 8.190 nan 0.000 0.462 146 Q N 3.729 123.193 119.800 -0.560 0.000 2.271 146 Q HA 0.530 4.867 4.340 -0.006 0.000 0.273 146 Q C -0.182 175.756 176.000 -0.103 0.000 1.051 146 Q CA 0.407 56.043 55.803 -0.278 0.000 0.901 146 Q CB 0.999 29.693 28.738 -0.074 0.000 1.174 146 Q HN 0.903 nan 8.270 nan 0.000 0.385 147 A N 4.769 127.535 122.820 -0.090 0.000 2.547 147 A HA 0.348 4.665 4.320 -0.006 0.000 0.279 147 A C -0.773 176.707 177.584 -0.173 0.000 1.088 147 A CA -0.678 51.315 52.037 -0.073 0.000 0.796 147 A CB 0.944 19.965 19.000 0.034 0.000 1.308 147 A HN 0.865 nan 8.150 nan 0.000 0.415 148 D N 0.870 121.067 120.400 -0.337 0.000 2.423 148 D HA 0.217 4.853 4.640 -0.006 0.000 0.212 148 D C -0.257 175.857 176.300 -0.309 0.000 1.060 148 D CA 0.667 54.385 54.000 -0.470 0.000 0.872 148 D CB 0.987 41.073 40.800 -1.190 0.000 1.012 148 D HN 0.407 nan 8.370 nan 0.000 0.503 149 L N 0.850 121.933 121.223 -0.232 0.000 2.565 149 L HA 0.374 4.711 4.340 -0.006 0.000 0.261 149 L C -1.944 174.901 176.870 -0.042 0.000 0.932 149 L CA -0.454 54.345 54.840 -0.068 0.000 0.878 149 L CB 2.344 44.443 42.059 0.066 0.000 1.333 149 L HN -0.247 nan 8.230 nan 0.000 0.409 150 I N 5.390 125.931 120.570 -0.049 0.000 2.377 150 I HA 0.449 4.615 4.170 -0.006 0.000 0.293 150 I C -0.459 175.647 176.117 -0.018 0.000 0.987 150 I CA -0.428 60.842 61.300 -0.050 0.000 1.185 150 I CB 1.650 39.552 38.000 -0.164 0.000 1.341 150 I HN 0.465 nan 8.210 nan 0.000 0.455 151 I N 6.551 127.131 120.570 0.016 0.000 2.312 151 I HA 0.150 4.316 4.170 -0.006 0.000 0.290 151 I C -0.925 175.218 176.117 0.043 0.000 1.008 151 I CA -0.664 60.648 61.300 0.019 0.000 1.226 151 I CB 0.853 38.864 38.000 0.019 0.000 1.371 151 I HN 0.448 nan 8.210 nan 0.000 0.468 152 Y N 7.929 128.153 120.300 -0.127 0.000 2.404 152 Y HA 0.353 4.899 4.550 -0.006 0.000 0.344 152 Y C -0.334 175.490 175.900 -0.126 0.000 0.970 152 Y CA -1.400 56.625 58.100 -0.125 0.000 1.180 152 Y CB 0.691 39.058 38.460 -0.156 0.000 1.138 152 Y HN 0.366 nan 8.280 nan 0.000 0.510 153 L N 8.171 129.411 121.223 0.027 0.000 2.395 153 L HA 0.273 4.609 4.340 -0.006 0.000 0.268 153 L C 0.763 177.443 176.870 -0.316 0.000 1.223 153 L CA 0.018 54.750 54.840 -0.180 0.000 1.093 153 L CB -0.271 41.711 42.059 -0.129 0.000 1.349 153 L HN 0.507 nan 8.230 nan 0.000 0.427 154 R N 2.223 122.298 120.500 -0.708 0.000 2.442 154 R HA 0.307 4.644 4.340 -0.006 0.000 0.291 154 R C -0.130 175.999 176.300 -0.286 0.000 1.069 154 R CA 0.186 55.810 56.100 -0.794 0.000 1.022 154 R CB 0.814 30.558 30.300 -0.926 0.000 0.976 154 R HN 0.607 nan 8.270 nan 0.000 0.443 155 T N -0.393 114.091 114.554 -0.116 0.000 2.843 155 T HA 0.293 4.639 4.350 -0.006 0.000 0.302 155 T C -0.482 174.157 174.700 -0.103 0.000 1.232 155 T CA -1.025 61.030 62.100 -0.074 0.000 1.009 155 T CB 1.434 70.271 68.868 -0.052 0.000 1.254 155 T HN 0.512 nan 8.240 nan 0.000 0.504 156 S N 0.625 116.238 115.700 -0.145 0.000 2.565 156 S HA 0.393 4.860 4.470 -0.006 0.000 0.274 156 S C -1.883 172.582 174.600 -0.226 0.000 1.309 156 S CA -1.051 56.993 58.200 -0.260 0.000 1.043 156 S CB 0.654 63.767 63.200 -0.145 0.000 0.939 156 S HN 0.525 nan 8.310 nan 0.000 0.504 157 P HA -0.136 nan 4.420 nan 0.000 0.217 157 P C 0.920 178.218 177.300 -0.004 0.000 1.148 157 P CA 1.318 64.346 63.100 -0.121 0.000 0.828 157 P CB 0.038 31.671 31.700 -0.112 0.000 0.783 158 E N -0.885 119.298 120.200 -0.028 0.000 2.047 158 E HA -0.102 4.244 4.350 -0.006 0.000 0.191 158 E C 2.029 178.673 176.600 0.072 0.000 0.987 158 E CA 0.882 57.297 56.400 0.025 0.000 0.799 158 E CB -1.218 28.473 29.700 -0.014 0.000 0.752 158 E HN 0.018 nan 8.360 nan 0.000 0.449 159 V N 1.127 121.055 119.914 0.023 0.000 2.407 159 V HA -0.268 3.848 4.120 -0.006 0.000 0.248 159 V C 2.178 178.297 176.094 0.042 0.000 1.055 159 V CA 1.756 64.071 62.300 0.026 0.000 1.049 159 V CB -0.844 30.976 31.823 -0.005 0.000 0.662 159 V HN 0.351 nan 8.190 nan 0.000 0.455 160 A N -0.697 122.149 122.820 0.043 0.000 1.845 160 A HA -0.279 4.037 4.320 -0.006 0.000 0.215 160 A C 2.159 179.790 177.584 0.077 0.000 1.195 160 A CA 2.092 54.161 52.037 0.054 0.000 0.616 160 A CB -0.949 18.085 19.000 0.057 0.000 0.832 160 A HN 0.580 nan 8.150 nan 0.000 0.443 161 Y N 0.854 121.163 120.300 0.016 0.000 2.102 161 Y HA -0.313 4.234 4.550 -0.006 0.000 0.280 161 Y C 2.388 178.299 175.900 0.019 0.000 1.178 161 Y CA 2.518 60.633 58.100 0.025 0.000 1.146 161 Y CB -0.274 38.198 38.460 0.020 0.000 0.968 161 Y HN 0.508 nan 8.280 nan 0.000 0.504 162 E N -0.493 119.793 120.200 0.143 0.000 2.038 162 E HA -0.299 4.047 4.350 -0.006 0.000 0.195 162 E C 2.358 178.945 176.600 -0.021 0.000 1.000 162 E CA 1.369 57.810 56.400 0.068 0.000 0.803 162 E CB -0.270 29.478 29.700 0.081 0.000 0.750 162 E HN 0.379 nan 8.360 nan 0.000 0.448 163 R N 0.780 121.273 120.500 -0.012 0.000 2.105 163 R HA -0.155 4.181 4.340 -0.006 0.000 0.239 163 R C 2.215 178.484 176.300 -0.051 0.000 1.135 163 R CA 1.236 57.325 56.100 -0.019 0.000 0.967 163 R CB -0.205 30.096 30.300 0.001 0.000 0.861 163 R HN 0.156 nan 8.270 nan 0.000 0.442 164 I N 0.043 120.552 120.570 -0.101 0.000 2.315 164 I HA -0.218 3.948 4.170 -0.006 0.000 0.248 164 I C 2.179 178.199 176.117 -0.162 0.000 1.117 164 I CA 0.862 62.082 61.300 -0.133 0.000 1.404 164 I CB -0.159 37.731 38.000 -0.184 0.000 1.071 164 I HN 0.057 nan 8.210 nan 0.000 0.419 165 R N 0.853 121.224 120.500 -0.215 0.000 2.092 165 R HA -0.105 4.231 4.340 -0.006 0.000 0.231 165 R C 2.105 178.360 176.300 -0.075 0.000 1.119 165 R CA 1.146 57.149 56.100 -0.161 0.000 0.970 165 R CB -0.640 29.569 30.300 -0.151 0.000 0.864 165 R HN 0.470 nan 8.270 nan 0.000 0.440 166 Q N -0.324 119.445 119.800 -0.053 0.000 2.437 166 Q HA -0.028 4.309 4.340 -0.006 0.000 0.210 166 Q C 0.421 176.407 176.000 -0.023 0.000 0.972 166 Q CA 0.720 56.507 55.803 -0.026 0.000 0.903 166 Q CB 0.172 28.903 28.738 -0.013 0.000 0.967 166 Q HN 0.163 nan 8.270 nan 0.000 0.486 176 P HA 0.130 nan 4.420 nan 0.000 0.266 176 P C 0.832 178.301 177.300 0.281 0.000 1.193 176 P CA -0.084 63.149 63.100 0.223 0.000 0.770 176 P CB 1.212 32.992 31.700 0.132 0.000 0.836 177 L N 2.682 123.964 121.223 0.098 0.000 2.141 177 L HA -0.147 4.190 4.340 -0.006 0.000 0.209 177 L C 2.461 179.382 176.870 0.084 0.000 1.094 177 L CA 1.907 56.757 54.840 0.017 0.000 0.763 177 L CB -0.760 41.111 42.059 -0.313 0.000 0.908 177 L HN 0.357 nan 8.230 nan 0.000 0.437 178 K N -1.566 118.887 120.400 0.088 0.000 2.063 178 K HA -0.295 4.021 4.320 -0.006 0.000 0.208 178 K C 2.205 178.912 176.600 0.179 0.000 1.048 178 K CA 1.969 58.321 56.287 0.107 0.000 0.928 178 K CB -0.537 32.020 32.500 0.095 0.000 0.713 178 K HN 0.415 nan 8.250 nan 0.000 0.442 179 Y N 1.180 121.538 120.300 0.096 0.000 2.145 179 Y HA -0.170 4.377 4.550 -0.006 0.000 0.286 179 Y C 1.678 177.657 175.900 0.132 0.000 1.145 179 Y CA 1.660 59.833 58.100 0.123 0.000 1.148 179 Y CB -0.223 38.329 38.460 0.153 0.000 0.981 179 Y HN 0.024 nan 8.280 nan 0.000 0.507 180 L N -0.322 121.012 121.223 0.186 0.000 2.131 180 L HA -0.261 4.075 4.340 -0.006 0.000 0.210 180 L C 2.505 179.421 176.870 0.077 0.000 1.092 180 L CA 1.492 56.395 54.840 0.104 0.000 0.759 180 L CB -0.504 41.669 42.059 0.190 0.000 0.903 180 L HN 0.273 nan 8.230 nan 0.000 0.435 181 Q N -0.188 119.663 119.800 0.085 0.000 2.046 181 Q HA -0.231 4.106 4.340 -0.006 0.000 0.200 181 Q C 2.144 178.208 176.000 0.106 0.000 0.975 181 Q CA 1.736 57.596 55.803 0.095 0.000 0.836 181 Q CB 0.031 28.810 28.738 0.069 0.000 0.896 181 Q HN 0.459 nan 8.270 nan 0.000 0.428 182 E N 0.218 120.447 120.200 0.048 0.000 2.058 182 E HA -0.214 4.132 4.350 -0.006 0.000 0.194 182 E C 2.018 178.597 176.600 -0.035 0.000 0.997 182 E CA 1.112 57.517 56.400 0.010 0.000 0.801 182 E CB -0.131 29.568 29.700 -0.003 0.000 0.746 182 E HN 0.298 nan 8.360 nan 0.000 0.450 183 L N 0.127 121.275 121.223 -0.125 0.000 2.012 183 L HA -0.252 4.085 4.340 -0.006 0.000 0.210 183 L C 2.654 179.578 176.870 0.090 0.000 1.073 183 L CA 1.659 56.421 54.840 -0.130 0.000 0.748 183 L CB -0.500 41.395 42.059 -0.274 0.000 0.891 183 L HN 0.283 nan 8.230 nan 0.000 0.431 184 H N 0.010 119.091 119.070 0.018 0.000 2.290 184 H HA -0.205 4.348 4.556 -0.006 0.000 0.298 184 H C 2.181 177.582 175.328 0.122 0.000 1.087 184 H CA 1.892 57.984 56.048 0.073 0.000 1.291 184 H CB 0.130 29.921 29.762 0.048 0.000 1.369 184 H HN 0.123 nan 8.280 nan 0.000 0.492 185 E N 0.439 120.653 120.200 0.023 0.000 2.118 185 E HA -0.148 4.198 4.350 -0.006 0.000 0.195 185 E C 2.583 179.173 176.600 -0.016 0.000 0.992 185 E CA 1.063 57.456 56.400 -0.011 0.000 0.804 185 E CB -0.398 29.342 29.700 0.068 0.000 0.741 185 E HN 0.542 nan 8.360 nan 0.000 0.458 186 L N -0.435 120.789 121.223 0.001 0.000 2.093 186 L HA -0.172 4.164 4.340 -0.006 0.000 0.208 186 L C 2.341 179.211 176.870 0.001 0.000 1.085 186 L CA 1.052 55.883 54.840 -0.014 0.000 0.755 186 L CB -0.292 41.728 42.059 -0.065 0.000 0.904 186 L HN 0.179 nan 8.230 nan 0.000 0.435 187 H N -0.521 118.516 119.070 -0.054 0.000 2.387 187 H HA -0.138 4.414 4.556 -0.006 0.000 0.299 187 H C 2.268 177.463 175.328 -0.222 0.000 1.090 187 H CA 1.377 57.383 56.048 -0.070 0.000 1.332 187 H CB 0.217 29.913 29.762 -0.110 0.000 1.386 187 H HN 0.220 nan 8.280 nan 0.000 0.516 188 E N 0.372 120.510 120.200 -0.103 0.000 2.047 188 E HA -0.146 4.201 4.350 -0.006 0.000 0.191 188 E C 1.684 178.167 176.600 -0.196 0.000 0.987 188 E CA 1.035 57.312 56.400 -0.204 0.000 0.799 188 E CB -0.102 29.446 29.700 -0.253 0.000 0.752 188 E HN 0.551 nan 8.360 nan 0.000 0.449 189 D N 0.112 120.508 120.400 -0.005 0.000 2.133 189 D HA -0.183 4.454 4.640 -0.006 0.000 0.195 189 D C 1.601 177.924 176.300 0.038 0.000 0.997 189 D CA 0.921 54.967 54.000 0.075 0.000 0.840 189 D CB -0.422 40.414 40.800 0.060 0.000 0.947 189 D HN 0.278 nan 8.370 nan 0.000 0.452 190 W N 1.065 122.240 121.300 -0.208 0.000 2.408 190 W HA 0.036 4.693 4.660 -0.005 0.000 0.311 190 W C 1.798 178.171 176.519 -0.245 0.000 1.190 190 W CA 0.908 58.099 57.345 -0.256 0.000 1.321 190 W CB -0.597 28.703 29.460 -0.267 0.000 1.143 190 W HN -0.080 nan 8.180 nan 0.000 0.501 191 L N -0.064 120.870 121.223 -0.481 0.000 2.463 191 L HA -0.015 4.321 4.340 -0.006 0.000 0.219 191 L C 1.889 178.547 176.870 -0.352 0.000 1.088 191 L CA 0.003 54.433 54.840 -0.684 0.000 0.849 191 L CB -0.223 41.220 42.059 -1.027 0.000 1.012 191 L HN -0.039 nan 8.230 nan 0.000 0.468 192 I N -1.239 119.154 120.570 -0.296 0.000 3.196 192 I HA -0.007 4.160 4.170 -0.006 0.000 0.248 192 I C 2.238 178.231 176.117 -0.206 0.000 1.105 192 I CA 0.811 61.949 61.300 -0.269 0.000 1.482 192 I CB -1.182 36.582 38.000 -0.394 0.000 1.400 192 I HN 0.169 nan 8.210 nan 0.000 0.464 193 H N 1.643 120.691 119.070 -0.037 0.000 2.563 193 H HA 0.127 4.680 4.556 -0.006 0.000 0.272 193 H C 0.528 175.831 175.328 -0.041 0.000 1.005 193 H CA 0.034 56.063 56.048 -0.031 0.000 1.171 193 H CB -0.190 29.558 29.762 -0.024 0.000 1.351 193 H HN 0.389 nan 8.280 nan 0.000 0.602 201 K N 1.766 122.128 120.400 -0.063 0.000 2.368 201 K HA 0.477 4.793 4.320 -0.006 0.000 0.282 201 K C -0.174 176.383 176.600 -0.072 0.000 1.035 201 K CA -0.028 56.228 56.287 -0.051 0.000 0.973 201 K CB 1.206 33.702 32.500 -0.006 0.000 0.957 201 K HN 0.633 nan 8.250 nan 0.000 0.474 202 V N 4.279 124.136 119.914 -0.095 0.000 2.481 202 V HA 0.292 4.408 4.120 -0.006 0.000 0.286 202 V C -0.247 175.819 176.094 -0.045 0.000 1.042 202 V CA -0.977 61.257 62.300 -0.110 0.000 0.928 202 V CB 1.275 32.989 31.823 -0.181 0.000 0.986 202 V HN 0.520 nan 8.190 nan 0.000 0.462 203 L N 6.217 127.430 121.223 -0.017 0.000 2.372 203 L HA 0.628 4.965 4.340 -0.006 0.000 0.273 203 L C -0.566 176.309 176.870 0.007 0.000 0.989 203 L CA -0.076 54.768 54.840 0.006 0.000 0.841 203 L CB 1.748 43.825 42.059 0.029 0.000 1.225 203 L HN 0.437 nan 8.230 nan 0.000 0.414 204 V N 6.245 126.153 119.914 -0.011 0.000 2.432 204 V HA 0.448 4.564 4.120 -0.006 0.000 0.275 204 V C 0.220 176.258 176.094 -0.094 0.000 1.043 204 V CA -0.451 61.814 62.300 -0.058 0.000 0.925 204 V CB 1.101 32.880 31.823 -0.072 0.000 0.985 204 V HN 0.612 nan 8.190 nan 0.000 0.466 205 L N 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