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 3l1v_1_A DATA FIRST_RESID 24 DATA SEQUENCE SVPAIFLDRD GTINVDHGYV HEIDNFEFID GVIDAMRELK KMGFALVVVT DATA SEQUENCE NQSGIARGKF TEAQFETLTE WMDWSLADRD VDLDGIYYCP HHPQGSVEEF DATA SEQUENCE RQVCDCRKPH PGMLLSARDY LHIDMAASYM VGDKLEDMQA AVAANVGTKV DATA SEQUENCE LVRTGKPITP EAENAADWVL NSLADLPQAI KK 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.615 174.600 0.026 0.000 1.055 24 S CA 0.000 58.230 58.200 0.049 0.000 1.107 24 S CB 0.000 63.224 63.200 0.041 0.000 0.593 25 V N 2.370 122.305 119.914 0.034 0.000 2.962 25 V HA 0.859 4.942 4.120 -0.061 0.000 0.313 25 V C -2.745 173.355 176.094 0.010 0.000 1.099 25 V CA -2.181 60.119 62.300 -0.000 0.000 0.971 25 V CB 2.295 34.115 31.823 -0.004 0.000 1.028 25 V HN 0.916 nan 8.190 nan 0.000 0.430 26 P HA 0.635 nan 4.420 nan 0.000 0.276 26 P C -1.387 175.994 177.300 0.135 0.000 1.244 26 P CA -0.218 62.915 63.100 0.055 0.000 0.801 26 P CB 1.204 32.870 31.700 -0.057 0.000 1.006 27 A N 1.662 124.611 122.820 0.215 0.000 2.587 27 A HA 0.721 5.004 4.320 -0.061 0.000 0.293 27 A C -1.433 176.168 177.584 0.028 0.000 1.087 27 A CA -0.531 51.535 52.037 0.049 0.000 0.692 27 A CB 1.089 19.884 19.000 -0.342 0.000 1.291 27 A HN 0.329 nan 8.150 nan 0.000 0.407 28 I N 1.157 121.662 120.570 -0.108 0.000 2.362 28 I HA 0.368 4.501 4.170 -0.061 0.000 0.289 28 I C -1.205 174.810 176.117 -0.170 0.000 0.994 28 I CA -0.296 60.941 61.300 -0.104 0.000 1.158 28 I CB 0.618 38.516 38.000 -0.171 0.000 1.315 28 I HN 0.486 nan 8.210 nan 0.000 0.451 29 F N 6.452 126.443 119.950 0.069 0.000 2.411 29 F HA 0.437 4.926 4.527 -0.062 0.000 0.355 29 F C 0.225 176.059 175.800 0.056 0.000 1.117 29 F CA -0.389 57.647 58.000 0.061 0.000 1.139 29 F CB 0.985 40.010 39.000 0.040 0.000 1.120 29 F HN 0.171 nan 8.300 nan 0.000 0.493 30 L N 3.486 124.837 121.223 0.212 0.000 2.305 30 L HA 0.351 4.655 4.340 -0.061 0.000 0.284 30 L C -0.347 176.623 176.870 0.165 0.000 1.013 30 L CA -0.985 53.949 54.840 0.156 0.000 0.819 30 L CB 1.362 43.492 42.059 0.118 0.000 1.227 30 L HN 0.479 nan 8.230 nan 0.000 0.417 31 D N 2.289 122.769 120.400 0.133 0.000 2.372 31 D HA 0.109 4.712 4.640 -0.061 0.000 0.243 31 D C 0.716 177.082 176.300 0.111 0.000 1.121 31 D CA 0.014 54.084 54.000 0.116 0.000 0.898 31 D CB 1.427 42.277 40.800 0.082 0.000 1.202 31 D HN 0.442 nan 8.370 nan 0.000 0.428 32 R N 1.768 122.339 120.500 0.118 0.000 2.038 32 R HA 0.045 4.349 4.340 -0.061 0.000 0.214 32 R C -0.249 176.068 176.300 0.028 0.000 1.249 32 R CA -0.083 56.081 56.100 0.108 0.000 1.025 32 R CB -0.027 30.377 30.300 0.173 0.000 0.911 32 R HN 0.568 nan 8.270 nan 0.000 0.456 33 D N 0.034 120.446 120.400 0.020 0.000 2.458 33 D HA 0.114 4.717 4.640 -0.061 0.000 0.243 33 D C 0.655 176.917 176.300 -0.064 0.000 1.146 33 D CA 1.514 55.479 54.000 -0.059 0.000 0.877 33 D CB 1.102 41.884 40.800 -0.030 0.000 1.176 33 D HN 0.688 nan 8.370 nan 0.000 0.461 34 G N 2.288 111.017 108.800 -0.117 0.000 2.205 34 G HA2 -0.327 3.596 3.960 -0.061 0.000 0.261 34 G HA3 -0.327 3.596 3.960 -0.061 0.000 0.261 34 G C 1.093 175.962 174.900 -0.050 0.000 0.980 34 G CA 0.826 45.872 45.100 -0.089 0.000 0.632 34 G HN 0.552 nan 8.290 nan 0.000 0.533 35 T N -0.682 113.853 114.554 -0.032 0.000 3.098 35 T HA 0.372 4.686 4.350 -0.061 0.000 0.246 35 T C 2.298 177.009 174.700 0.018 0.000 0.983 35 T CA 0.964 63.068 62.100 0.006 0.000 1.094 35 T CB 0.214 69.104 68.868 0.036 0.000 1.035 35 T HN 0.218 nan 8.240 nan 0.000 0.456 36 I N 1.841 122.422 120.570 0.018 0.000 2.927 36 I HA 0.175 4.308 4.170 -0.061 0.000 0.268 36 I C 0.615 176.700 176.117 -0.054 0.000 1.153 36 I CA 0.285 61.627 61.300 0.070 0.000 1.459 36 I CB 0.221 38.316 38.000 0.158 0.000 1.149 36 I HN 0.291 nan 8.210 nan 0.000 0.443 37 N N 0.513 119.050 118.700 -0.272 0.000 2.312 37 N HA 0.258 4.961 4.740 -0.061 0.000 0.296 37 N C -0.809 174.444 175.510 -0.428 0.000 1.193 37 N CA -0.487 52.222 53.050 -0.569 0.000 0.773 37 N CB 2.224 39.908 38.487 -1.339 0.000 1.435 37 N HN -0.256 nan 8.380 nan 0.000 0.484 38 V N 0.829 120.467 119.914 -0.460 0.000 2.585 38 V HA -0.022 4.062 4.120 -0.061 0.000 0.296 38 V C 0.305 176.017 176.094 -0.637 0.000 1.035 38 V CA 0.126 62.142 62.300 -0.473 0.000 1.084 38 V CB 0.213 31.750 31.823 -0.477 0.000 0.953 38 V HN 0.691 nan 8.190 nan 0.000 0.483 39 D N 3.300 123.441 120.400 -0.432 0.000 2.365 39 D HA 0.173 4.777 4.640 -0.061 0.000 0.237 39 D C 0.709 176.831 176.300 -0.297 0.000 1.190 39 D CA -0.117 53.691 54.000 -0.320 0.000 0.867 39 D CB 0.400 41.098 40.800 -0.170 0.000 1.050 39 D HN 0.541 nan 8.370 nan 0.000 0.491 40 H N 2.367 121.381 119.070 -0.094 0.000 2.622 40 H HA 0.324 4.839 4.556 -0.069 0.000 0.269 40 H C 0.945 176.238 175.328 -0.058 0.000 0.977 40 H CA 0.468 56.474 56.048 -0.070 0.000 1.179 40 H CB 0.622 30.341 29.762 -0.072 0.000 1.458 40 H HN 0.590 nan 8.280 nan 0.000 0.531 41 G N 0.685 109.488 108.800 0.005 0.000 3.338 41 G HA2 -0.196 3.727 3.960 -0.061 0.000 0.686 41 G HA3 -0.196 3.727 3.960 -0.061 0.000 0.686 41 G C -0.867 174.071 174.900 0.064 0.000 1.053 41 G CA -0.589 44.463 45.100 -0.079 0.000 0.852 41 G HN 0.237 nan 8.290 nan 0.000 0.545 42 Y N -2.331 118.058 120.300 0.148 0.000 3.305 42 Y HA -0.235 4.276 4.550 -0.065 0.000 0.212 42 Y C 1.611 177.618 175.900 0.179 0.000 1.248 42 Y CA 0.402 58.661 58.100 0.265 0.000 1.359 42 Y CB -2.115 36.532 38.460 0.312 0.000 1.407 42 Y HN 1.000 nan 8.280 nan 0.000 0.572 43 V N 2.641 122.643 119.914 0.147 0.000 2.485 43 V HA 0.018 4.102 4.120 -0.061 0.000 0.287 43 V C 1.264 177.260 176.094 -0.163 0.000 1.022 43 V CA 0.994 63.285 62.300 -0.015 0.000 1.067 43 V CB 0.596 32.388 31.823 -0.051 0.000 0.967 43 V HN 0.643 nan 8.190 nan 0.000 0.479 44 H N 2.273 121.131 119.070 -0.353 0.000 3.297 44 H HA 0.421 4.949 4.556 -0.047 0.000 0.254 44 H C -0.327 174.809 175.328 -0.320 0.000 1.192 44 H CA -0.512 55.181 56.048 -0.592 0.000 1.058 44 H CB 0.870 29.897 29.762 -1.225 0.000 1.777 44 H HN 0.583 nan 8.280 nan 0.000 0.696 45 E N 1.169 121.087 120.200 -0.470 0.000 2.266 45 E HA 0.275 4.588 4.350 -0.061 0.000 0.268 45 E C 0.760 177.152 176.600 -0.346 0.000 0.879 45 E CA -0.802 55.363 56.400 -0.391 0.000 0.762 45 E CB 3.119 32.569 29.700 -0.416 0.000 1.199 45 E HN 0.088 nan 8.360 nan 0.000 0.422 46 I N 0.897 121.184 120.570 -0.472 0.000 2.286 46 I HA -0.285 3.848 4.170 -0.061 0.000 0.248 46 I C 1.870 177.686 176.117 -0.501 0.000 1.115 46 I CA 1.289 62.113 61.300 -0.793 0.000 1.392 46 I CB 0.004 37.396 38.000 -1.013 0.000 1.065 46 I HN 0.528 nan 8.210 nan 0.000 0.418 47 D N 1.079 121.290 120.400 -0.315 0.000 2.144 47 D HA -0.180 4.423 4.640 -0.061 0.000 0.199 47 D C 1.460 177.691 176.300 -0.115 0.000 0.984 47 D CA 1.430 55.321 54.000 -0.181 0.000 0.834 47 D CB -0.130 40.577 40.800 -0.155 0.000 0.955 47 D HN 0.329 nan 8.370 nan 0.000 0.465 48 N N -1.318 117.310 118.700 -0.121 0.000 2.270 48 N HA 0.102 4.805 4.740 -0.061 0.000 0.198 48 N C -0.678 174.856 175.510 0.042 0.000 1.117 48 N CA -0.314 52.715 53.050 -0.036 0.000 0.845 48 N CB 0.325 38.773 38.487 -0.064 0.000 0.980 48 N HN 0.077 nan 8.380 nan 0.000 0.486 49 F N 1.999 121.844 119.950 -0.176 0.000 2.350 49 F HA 0.243 4.721 4.527 -0.082 0.000 0.365 49 F C -0.055 175.690 175.800 -0.093 0.000 1.122 49 F CA -0.749 57.139 58.000 -0.185 0.000 1.139 49 F CB 0.527 39.343 39.000 -0.307 0.000 1.220 49 F HN -0.088 nan 8.300 nan 0.000 0.499 50 E N 6.818 126.883 120.200 -0.225 0.000 2.155 50 E HA 0.238 4.552 4.350 -0.061 0.000 0.264 50 E C -1.290 175.205 176.600 -0.174 0.000 0.886 50 E CA -0.773 55.606 56.400 -0.036 0.000 0.752 50 E CB 0.858 30.579 29.700 0.035 0.000 1.133 50 E HN 0.483 nan 8.360 nan 0.000 0.414 51 F N 3.913 123.918 119.950 0.093 0.000 2.529 51 F HA 0.182 4.665 4.527 -0.073 0.000 0.365 51 F C 0.967 176.771 175.800 0.006 0.000 1.102 51 F CA -0.040 57.998 58.000 0.063 0.000 1.271 51 F CB 0.439 39.535 39.000 0.161 0.000 1.120 51 F HN 0.404 nan 8.300 nan 0.000 0.579 52 I N 3.227 123.890 120.570 0.155 0.000 2.754 52 I HA -0.041 4.092 4.170 -0.061 0.000 0.285 52 I C 0.070 176.246 176.117 0.099 0.000 1.166 52 I CA -0.288 61.060 61.300 0.080 0.000 1.417 52 I CB 0.254 38.275 38.000 0.034 0.000 1.382 52 I HN 0.439 nan 8.210 nan 0.000 0.588 53 D N 4.769 125.206 120.400 0.062 0.000 2.450 53 D HA 0.166 4.770 4.640 -0.061 0.000 0.247 53 D C 1.068 177.389 176.300 0.036 0.000 1.162 53 D CA 1.090 55.119 54.000 0.048 0.000 0.879 53 D CB 0.890 41.710 40.800 0.033 0.000 1.163 53 D HN 0.863 nan 8.370 nan 0.000 0.472 54 G N 1.160 109.975 108.800 0.025 0.000 2.212 54 G HA2 -0.372 3.551 3.960 -0.061 0.000 0.266 54 G HA3 -0.372 3.551 3.960 -0.061 0.000 0.266 54 G C 1.250 176.156 174.900 0.010 0.000 0.978 54 G CA 0.707 45.813 45.100 0.009 0.000 0.632 54 G HN 0.634 nan 8.290 nan 0.000 0.537 55 V N -0.791 119.143 119.914 0.034 0.000 2.343 55 V HA -0.016 4.068 4.120 -0.061 0.000 0.247 55 V C 2.544 178.647 176.094 0.015 0.000 1.051 55 V CA 2.214 64.542 62.300 0.046 0.000 1.036 55 V CB -0.660 31.227 31.823 0.106 0.000 0.654 55 V HN 0.498 nan 8.190 nan 0.000 0.451 56 I N 0.629 121.178 120.570 -0.036 0.000 2.226 56 I HA -0.166 3.967 4.170 -0.061 0.000 0.245 56 I C 2.511 178.583 176.117 -0.075 0.000 1.100 56 I CA 2.049 63.282 61.300 -0.112 0.000 1.374 56 I CB -0.645 37.202 38.000 -0.256 0.000 1.057 56 I HN 0.288 nan 8.210 nan 0.000 0.413 57 D N 1.112 121.477 120.400 -0.057 0.000 2.117 57 D HA -0.133 4.470 4.640 -0.061 0.000 0.197 57 D C 2.257 178.540 176.300 -0.028 0.000 0.987 57 D CA 1.544 55.519 54.000 -0.041 0.000 0.829 57 D CB -0.143 40.639 40.800 -0.031 0.000 0.961 57 D HN 0.331 nan 8.370 nan 0.000 0.460 58 A N 0.437 123.244 122.820 -0.023 0.000 1.902 58 A HA -0.155 4.129 4.320 -0.061 0.000 0.217 58 A C 2.263 179.831 177.584 -0.026 0.000 1.181 58 A CA 1.298 53.322 52.037 -0.022 0.000 0.623 58 A CB -0.535 18.454 19.000 -0.019 0.000 0.818 58 A HN 0.155 nan 8.150 nan 0.000 0.443 59 M N -1.333 118.254 119.600 -0.021 0.000 2.159 59 M HA -0.147 4.297 4.480 -0.061 0.000 0.263 59 M C 2.356 178.648 176.300 -0.014 0.000 1.063 59 M CA 1.900 57.190 55.300 -0.017 0.000 1.110 59 M CB -0.257 32.340 32.600 -0.004 0.000 1.374 59 M HN 0.522 nan 8.290 nan 0.000 0.411 60 R N 0.363 120.850 120.500 -0.022 0.000 2.081 60 R HA -0.211 4.092 4.340 -0.061 0.000 0.235 60 R C 1.999 178.298 176.300 -0.002 0.000 1.131 60 R CA 1.864 57.954 56.100 -0.017 0.000 0.960 60 R CB -0.105 30.177 30.300 -0.029 0.000 0.856 60 R HN 0.175 nan 8.270 nan 0.000 0.436 61 E N 0.626 120.824 120.200 -0.003 0.000 2.072 61 E HA -0.134 4.179 4.350 -0.061 0.000 0.191 61 E C 1.959 178.578 176.600 0.032 0.000 0.985 61 E CA 1.284 57.689 56.400 0.009 0.000 0.801 61 E CB -0.211 29.489 29.700 -0.001 0.000 0.750 61 E HN 0.411 nan 8.360 nan 0.000 0.452 62 L N 0.244 121.476 121.223 0.016 0.000 2.083 62 L HA -0.186 4.117 4.340 -0.061 0.000 0.209 62 L C 2.375 179.339 176.870 0.156 0.000 1.083 62 L CA 1.098 55.960 54.840 0.038 0.000 0.752 62 L CB -0.398 41.612 42.059 -0.082 0.000 0.899 62 L HN 0.059 nan 8.230 nan 0.000 0.433 63 K N 0.279 120.731 120.400 0.087 0.000 2.057 63 K HA -0.191 4.092 4.320 -0.061 0.000 0.206 63 K C 2.050 178.691 176.600 0.067 0.000 1.050 63 K CA 1.168 57.504 56.287 0.080 0.000 0.935 63 K CB -0.212 32.310 32.500 0.036 0.000 0.715 63 K HN 0.248 nan 8.250 nan 0.000 0.439 64 K N 0.745 121.177 120.400 0.053 0.000 2.097 64 K HA -0.042 4.241 4.320 -0.061 0.000 0.206 64 K C 2.145 178.771 176.600 0.043 0.000 1.049 64 K CA 1.155 57.463 56.287 0.036 0.000 0.933 64 K CB -0.002 32.514 32.500 0.027 0.000 0.717 64 K HN 0.050 nan 8.250 nan 0.000 0.442 65 M N -1.197 118.456 119.600 0.089 0.000 2.358 65 M HA -0.043 4.400 4.480 -0.061 0.000 0.264 65 M C 1.194 177.490 176.300 -0.007 0.000 1.064 65 M CA 1.511 56.872 55.300 0.101 0.000 1.093 65 M CB 0.292 33.041 32.600 0.248 0.000 1.401 65 M HN 0.510 nan 8.290 nan 0.000 0.440 66 G N -0.360 108.437 108.800 -0.006 0.000 2.183 66 G HA2 -0.162 3.761 3.960 -0.061 0.000 0.168 66 G HA3 -0.162 3.761 3.960 -0.061 0.000 0.168 66 G C -0.179 174.591 174.900 -0.217 0.000 1.008 66 G CA -0.832 44.185 45.100 -0.139 0.000 0.677 66 G HN 0.316 nan 8.290 nan 0.000 0.498 67 F N 1.862 121.800 119.950 -0.019 0.000 2.396 67 F HA 0.681 5.171 4.527 -0.061 0.000 0.343 67 F C 1.046 176.822 175.800 -0.040 0.000 1.104 67 F CA -0.088 57.895 58.000 -0.028 0.000 1.161 67 F CB 1.310 40.284 39.000 -0.044 0.000 1.146 67 F HN 0.263 nan 8.300 nan 0.000 0.522 68 A N 4.234 127.122 122.820 0.113 0.000 2.407 68 A HA 0.565 4.849 4.320 -0.061 0.000 0.248 68 A C -0.629 176.968 177.584 0.022 0.000 1.082 68 A CA -0.400 51.662 52.037 0.042 0.000 0.785 68 A CB 0.194 19.195 19.000 0.002 0.000 1.020 68 A HN 0.801 nan 8.150 nan 0.000 0.489 69 L N 2.607 123.835 121.223 0.009 0.000 2.325 69 L HA 0.499 4.802 4.340 -0.061 0.000 0.281 69 L C -1.031 175.840 176.870 0.002 0.000 1.004 69 L CA -0.629 54.206 54.840 -0.008 0.000 0.823 69 L CB 1.771 43.839 42.059 0.015 0.000 1.236 69 L HN 0.424 nan 8.230 nan 0.000 0.415 70 V N 4.309 124.205 119.914 -0.029 0.000 2.483 70 V HA 0.358 4.441 4.120 -0.061 0.000 0.297 70 V C -0.035 176.159 176.094 0.167 0.000 1.027 70 V CA -0.701 61.644 62.300 0.074 0.000 0.855 70 V CB 2.342 34.174 31.823 0.015 0.000 0.995 70 V HN 0.366 nan 8.190 nan 0.000 0.424 71 V N 5.818 125.865 119.914 0.222 0.000 2.461 71 V HA 0.399 4.483 4.120 -0.061 0.000 0.275 71 V C 0.023 176.306 176.094 0.315 0.000 1.047 71 V CA -0.328 62.118 62.300 0.243 0.000 0.955 71 V CB 1.740 33.693 31.823 0.216 0.000 0.988 71 V HN 0.757 nan 8.190 nan 0.000 0.471 72 V N 2.012 122.092 119.914 0.276 0.000 2.349 72 V HA 0.702 4.785 4.120 -0.061 0.000 0.284 72 V C -0.317 175.905 176.094 0.212 0.000 1.014 72 V CA -0.211 62.241 62.300 0.254 0.000 0.826 72 V CB 1.250 33.185 31.823 0.187 0.000 1.009 72 V HN 0.801 nan 8.190 nan 0.000 0.431 73 T N 3.875 118.578 114.554 0.249 0.000 2.824 73 T HA 0.491 4.805 4.350 -0.061 0.000 0.282 73 T C -0.537 174.280 174.700 0.194 0.000 0.993 73 T CA -0.459 61.777 62.100 0.226 0.000 0.967 73 T CB 1.228 70.273 68.868 0.295 0.000 0.960 73 T HN 0.756 nan 8.240 nan 0.000 0.441 74 N N 4.274 123.061 118.700 0.145 0.000 2.422 74 N HA 0.289 4.993 4.740 -0.061 0.000 0.264 74 N C -0.510 175.078 175.510 0.130 0.000 1.063 74 N CA -0.262 52.858 53.050 0.116 0.000 0.959 74 N CB 1.195 39.740 38.487 0.097 0.000 1.087 74 N HN 0.521 nan 8.380 nan 0.000 0.483 75 Q N 0.878 120.729 119.800 0.085 0.000 2.965 75 Q HA 0.127 4.430 4.340 -0.061 0.000 0.288 75 Q C 0.666 176.650 176.000 -0.027 0.000 0.974 75 Q CA -0.158 55.697 55.803 0.088 0.000 0.849 75 Q CB 0.539 29.253 28.738 -0.039 0.000 1.280 75 Q HN 0.673 nan 8.270 nan 0.000 0.441 76 S N -1.263 114.477 115.700 0.067 0.000 2.481 76 S HA -0.070 4.363 4.470 -0.061 0.000 0.231 76 S C 1.699 176.241 174.600 -0.097 0.000 0.996 76 S CA 1.008 59.235 58.200 0.045 0.000 0.942 76 S CB 0.032 63.353 63.200 0.202 0.000 0.768 76 S HN 0.550 nan 8.310 nan 0.000 0.520 77 G N 2.024 110.756 108.800 -0.114 0.000 2.432 77 G HA2 -0.075 3.848 3.960 -0.061 0.000 0.219 77 G HA3 -0.075 3.848 3.960 -0.061 0.000 0.219 77 G C 1.323 175.684 174.900 -0.899 0.000 1.135 77 G CA 0.927 45.718 45.100 -0.515 0.000 0.767 77 G HN 0.601 nan 8.290 nan 0.000 0.550 78 I N 1.224 121.215 120.570 -0.966 0.000 2.179 78 I HA -0.176 3.958 4.170 -0.061 0.000 0.242 78 I C 3.280 179.079 176.117 -0.531 0.000 1.088 78 I CA 1.013 61.773 61.300 -0.901 0.000 1.357 78 I CB -0.250 37.198 38.000 -0.919 0.000 1.051 78 I HN 0.240 nan 8.210 nan 0.000 0.409 79 A N 0.791 123.407 122.820 -0.341 0.000 1.902 79 A HA -0.248 4.035 4.320 -0.061 0.000 0.217 79 A C 2.340 179.864 177.584 -0.100 0.000 1.181 79 A CA 1.870 53.868 52.037 -0.063 0.000 0.623 79 A CB -0.558 18.488 19.000 0.078 0.000 0.818 79 A HN 0.308 nan 8.150 nan 0.000 0.443 80 R N -0.783 119.587 120.500 -0.217 0.000 2.148 80 R HA 0.035 4.338 4.340 -0.061 0.000 0.227 80 R C 1.323 177.481 176.300 -0.236 0.000 1.103 80 R CA 1.392 57.350 56.100 -0.238 0.000 0.983 80 R CB -0.551 29.552 30.300 -0.328 0.000 0.874 80 R HN 0.944 nan 8.270 nan 0.000 0.451 81 G N -0.293 108.334 108.800 -0.288 0.000 2.141 81 G HA2 -0.270 3.654 3.960 -0.061 0.000 0.242 81 G HA3 -0.270 3.654 3.960 -0.061 0.000 0.242 81 G C 0.701 175.429 174.900 -0.286 0.000 0.982 81 G CA 0.457 45.414 45.100 -0.238 0.000 0.662 81 G HN 0.269 nan 8.290 nan 0.000 0.527 82 K N -0.669 119.469 120.400 -0.437 0.000 2.026 82 K HA 0.100 4.384 4.320 -0.061 0.000 0.208 82 K C 1.079 177.500 176.600 -0.299 0.000 1.048 82 K CA 1.816 57.860 56.287 -0.404 0.000 0.929 82 K CB -0.233 31.850 32.500 -0.695 0.000 0.713 82 K HN 0.983 nan 8.250 nan 0.000 0.439 83 F N -1.151 118.535 119.950 -0.440 0.000 2.645 83 F HA 0.375 4.874 4.527 -0.047 0.000 0.310 83 F C -0.171 175.474 175.800 -0.257 0.000 1.102 83 F CA -1.500 56.214 58.000 -0.477 0.000 0.952 83 F CB 0.794 39.264 39.000 -0.884 0.000 1.326 83 F HN -0.142 nan 8.300 nan 0.000 0.456 84 T N -2.163 112.392 114.554 0.002 0.000 2.849 84 T HA 0.242 4.555 4.350 -0.061 0.000 0.284 84 T C 0.708 175.446 174.700 0.064 0.000 1.004 84 T CA 0.145 62.236 62.100 -0.016 0.000 1.021 84 T CB 1.521 70.414 68.868 0.042 0.000 1.013 84 T HN 0.972 nan 8.240 nan 0.000 0.527 85 E N 0.547 120.744 120.200 -0.004 0.000 2.077 85 E HA -0.104 4.209 4.350 -0.061 0.000 0.193 85 E C 2.339 179.026 176.600 0.146 0.000 0.989 85 E CA 1.139 57.552 56.400 0.020 0.000 0.800 85 E CB -0.562 29.175 29.700 0.061 0.000 0.746 85 E HN 0.817 nan 8.360 nan 0.000 0.452 86 A N 0.660 123.558 122.820 0.131 0.000 1.933 86 A HA -0.245 4.038 4.320 -0.061 0.000 0.218 86 A C 2.030 179.683 177.584 0.115 0.000 1.175 86 A CA 1.508 53.615 52.037 0.116 0.000 0.628 86 A CB -0.465 18.590 19.000 0.092 0.000 0.814 86 A HN 0.305 nan 8.150 nan 0.000 0.444 87 Q N -1.838 118.051 119.800 0.149 0.000 2.124 87 Q HA -0.172 4.131 4.340 -0.061 0.000 0.202 87 Q C 1.909 177.976 176.000 0.112 0.000 0.977 87 Q CA 1.599 57.485 55.803 0.139 0.000 0.850 87 Q CB -0.317 28.544 28.738 0.205 0.000 0.901 87 Q HN 0.775 nan 8.270 nan 0.000 0.429 88 F N 2.109 122.091 119.950 0.053 0.000 2.134 88 F HA -0.189 4.305 4.527 -0.054 0.000 0.299 88 F C 1.939 177.679 175.800 -0.100 0.000 1.097 88 F CA 1.472 59.448 58.000 -0.040 0.000 1.264 88 F CB 0.022 38.977 39.000 -0.075 0.000 1.001 88 F HN 0.010 nan 8.300 nan 0.000 0.479 89 E N -0.418 119.757 120.200 -0.041 0.000 2.077 89 E HA -0.182 4.131 4.350 -0.061 0.000 0.193 89 E C 2.151 178.674 176.600 -0.129 0.000 0.989 89 E CA 1.851 58.184 56.400 -0.112 0.000 0.800 89 E CB -0.692 29.033 29.700 0.042 0.000 0.746 89 E HN 0.418 nan 8.360 nan 0.000 0.452 90 T N 2.035 116.549 114.554 -0.067 0.000 2.746 90 T HA -0.143 4.170 4.350 -0.061 0.000 0.267 90 T C 1.928 176.581 174.700 -0.078 0.000 1.039 90 T CA 0.858 62.936 62.100 -0.037 0.000 1.142 90 T CB -0.266 68.590 68.868 -0.019 0.000 0.866 90 T HN 0.016 nan 8.240 nan 0.000 0.444 91 L N 1.008 122.119 121.223 -0.187 0.000 2.046 91 L HA -0.054 4.249 4.340 -0.061 0.000 0.208 91 L C 2.520 179.254 176.870 -0.227 0.000 1.077 91 L CA 1.775 56.468 54.840 -0.246 0.000 0.747 91 L CB -1.103 40.770 42.059 -0.310 0.000 0.896 91 L HN 0.185 nan 8.230 nan 0.000 0.432 92 T N -0.801 113.511 114.554 -0.403 0.000 2.788 92 T HA -0.171 4.143 4.350 -0.061 0.000 0.268 92 T C 1.732 176.317 174.700 -0.191 0.000 1.044 92 T CA 1.582 63.444 62.100 -0.397 0.000 1.139 92 T CB -0.157 68.316 68.868 -0.659 0.000 0.867 92 T HN 0.434 nan 8.240 nan 0.000 0.454 93 E N -0.342 119.793 120.200 -0.108 0.000 2.077 93 E HA -0.145 4.168 4.350 -0.061 0.000 0.193 93 E C 1.893 178.551 176.600 0.097 0.000 0.989 93 E CA 1.034 57.407 56.400 -0.044 0.000 0.800 93 E CB -0.155 29.598 29.700 0.087 0.000 0.746 93 E HN 0.640 nan 8.360 nan 0.000 0.452 94 W N 1.225 122.522 121.300 -0.005 0.000 2.358 94 W HA -0.177 4.486 4.660 0.005 0.000 0.303 94 W C 2.183 178.687 176.519 -0.026 0.000 1.208 94 W CA 1.457 58.833 57.345 0.052 0.000 1.274 94 W CB -0.124 29.290 29.460 -0.076 0.000 1.138 94 W HN -0.032 nan 8.180 nan 0.000 0.515 95 M N 0.416 120.028 119.600 0.020 0.000 2.117 95 M HA -0.207 4.237 4.480 -0.061 0.000 0.262 95 M C 1.785 177.984 176.300 -0.169 0.000 1.065 95 M CA 2.579 57.761 55.300 -0.196 0.000 1.114 95 M CB -0.672 31.807 32.600 -0.200 0.000 1.361 95 M HN -0.002 nan 8.290 nan 0.000 0.408 96 D N -0.632 119.662 120.400 -0.176 0.000 2.097 96 D HA -0.197 4.406 4.640 -0.061 0.000 0.195 96 D C 1.572 177.708 176.300 -0.273 0.000 0.989 96 D CA 1.791 55.645 54.000 -0.244 0.000 0.827 96 D CB -0.344 40.241 40.800 -0.359 0.000 0.966 96 D HN 0.543 nan 8.370 nan 0.000 0.456 97 W N 0.505 121.693 121.300 -0.188 0.000 2.358 97 W HA -0.092 4.527 4.660 -0.068 0.000 0.303 97 W C 2.942 179.291 176.519 -0.284 0.000 1.208 97 W CA 0.925 58.147 57.345 -0.206 0.000 1.274 97 W CB -0.312 29.029 29.460 -0.198 0.000 1.138 97 W HN -0.115 nan 8.180 nan 0.000 0.515 98 S N 0.704 116.272 115.700 -0.220 0.000 2.368 98 S HA -0.168 4.265 4.470 -0.061 0.000 0.225 98 S C 1.771 176.219 174.600 -0.254 0.000 1.030 98 S CA 1.220 59.203 58.200 -0.361 0.000 0.999 98 S CB -0.620 62.162 63.200 -0.696 0.000 0.844 98 S HN 0.187 nan 8.310 nan 0.000 0.459 99 L N 1.025 122.127 121.223 -0.200 0.000 2.056 99 L HA -0.080 4.223 4.340 -0.061 0.000 0.207 99 L C 2.801 179.607 176.870 -0.107 0.000 1.078 99 L CA 1.167 55.910 54.840 -0.161 0.000 0.749 99 L CB -0.674 41.333 42.059 -0.088 0.000 0.901 99 L HN 0.318 nan 8.230 nan 0.000 0.433 100 A N -0.187 122.587 122.820 -0.077 0.000 1.933 100 A HA -0.291 3.993 4.320 -0.061 0.000 0.218 100 A C 1.936 179.517 177.584 -0.006 0.000 1.175 100 A CA 2.103 54.117 52.037 -0.039 0.000 0.628 100 A CB -0.658 18.318 19.000 -0.040 0.000 0.814 100 A HN 0.445 nan 8.150 nan 0.000 0.444 101 D N -1.014 119.387 120.400 0.002 0.000 2.263 101 D HA -0.094 4.510 4.640 -0.061 0.000 0.208 101 D C 1.690 177.962 176.300 -0.047 0.000 0.971 101 D CA 0.761 54.756 54.000 -0.009 0.000 0.867 101 D CB 0.066 40.852 40.800 -0.024 0.000 0.929 101 D HN 0.176 nan 8.370 nan 0.000 0.492 102 R N 0.473 120.926 120.500 -0.078 0.000 2.426 102 R HA 0.082 4.385 4.340 -0.061 0.000 0.263 102 R C -0.277 175.984 176.300 -0.065 0.000 0.961 102 R CA 0.165 56.212 56.100 -0.088 0.000 1.086 102 R CB 0.007 30.223 30.300 -0.141 0.000 1.186 102 R HN 0.200 nan 8.270 nan 0.000 0.537 103 D N -0.053 120.320 120.400 -0.045 0.000 2.981 103 D HA -0.125 4.478 4.640 -0.061 0.000 0.223 103 D C -0.612 175.667 176.300 -0.035 0.000 1.151 103 D CA 0.666 54.646 54.000 -0.032 0.000 0.827 103 D CB -1.470 39.315 40.800 -0.025 0.000 1.101 103 D HN 0.006 nan 8.370 nan 0.000 0.426 104 V N 1.177 121.063 119.914 -0.048 0.000 2.313 104 V HA 0.221 4.305 4.120 -0.061 0.000 0.278 104 V C 0.091 176.160 176.094 -0.041 0.000 1.017 104 V CA -0.620 61.655 62.300 -0.041 0.000 0.823 104 V CB 1.885 33.677 31.823 -0.053 0.000 1.010 104 V HN -0.021 nan 8.190 nan 0.000 0.443 105 D N 5.000 125.383 120.400 -0.029 0.000 2.412 105 D HA 0.352 4.955 4.640 -0.061 0.000 0.224 105 D C -0.176 176.110 176.300 -0.023 0.000 1.093 105 D CA -0.214 53.764 54.000 -0.036 0.000 0.850 105 D CB 1.109 41.892 40.800 -0.027 0.000 1.046 105 D HN 0.373 nan 8.370 nan 0.000 0.507 106 L N 4.094 125.298 121.223 -0.031 0.000 2.410 106 L HA 0.133 4.437 4.340 -0.061 0.000 0.273 106 L C 1.544 178.417 176.870 0.005 0.000 1.144 106 L CA -0.301 54.536 54.840 -0.005 0.000 0.863 106 L CB 0.885 42.943 42.059 -0.002 0.000 1.140 106 L HN 0.411 nan 8.230 nan 0.000 0.463 107 D N 2.615 123.032 120.400 0.030 0.000 2.144 107 D HA -0.011 4.593 4.640 -0.061 0.000 0.200 107 D C 0.768 177.126 176.300 0.096 0.000 0.978 107 D CA 0.988 55.021 54.000 0.054 0.000 0.833 107 D CB 0.474 41.304 40.800 0.050 0.000 0.961 107 D HN 0.698 nan 8.370 nan 0.000 0.470 108 G N -0.111 108.758 108.800 0.114 0.000 2.720 108 G HA2 0.561 4.484 3.960 -0.061 0.000 0.295 108 G HA3 0.561 4.484 3.960 -0.061 0.000 0.295 108 G C -1.575 173.420 174.900 0.158 0.000 1.437 108 G CA -0.647 44.547 45.100 0.156 0.000 0.886 108 G HN 0.009 nan 8.290 nan 0.000 0.509 109 I N 0.869 121.469 120.570 0.050 0.000 2.500 109 I HA 0.368 4.502 4.170 -0.061 0.000 0.286 109 I C -1.387 174.742 176.117 0.021 0.000 1.063 109 I CA -0.633 60.737 61.300 0.118 0.000 1.062 109 I CB 1.998 40.043 38.000 0.075 0.000 1.223 109 I HN 0.427 nan 8.210 nan 0.000 0.435 110 Y N 5.906 126.322 120.300 0.193 0.000 2.446 110 Y HA 0.618 5.132 4.550 -0.061 0.000 0.345 110 Y C -0.519 175.527 175.900 0.243 0.000 0.984 110 Y CA -0.844 57.353 58.100 0.162 0.000 1.058 110 Y CB 2.119 40.633 38.460 0.089 0.000 1.220 110 Y HN 0.497 nan 8.280 nan 0.000 0.455 111 Y N 0.131 120.533 120.300 0.171 0.000 2.562 111 Y HA 0.677 5.194 4.550 -0.055 0.000 0.345 111 Y C -1.427 174.436 175.900 -0.060 0.000 1.045 111 Y CA -2.092 56.029 58.100 0.035 0.000 1.028 111 Y CB 1.110 39.485 38.460 -0.141 0.000 1.297 111 Y HN 0.744 nan 8.280 nan 0.000 0.463 112 C N 5.886 125.167 119.300 -0.031 0.000 2.301 112 C HA 0.633 5.057 4.460 -0.061 0.000 0.323 112 C C -2.091 172.818 174.990 -0.135 0.000 1.265 112 C CA -2.151 56.784 59.018 -0.138 0.000 1.503 112 C CB 1.210 28.955 27.740 0.008 0.000 2.195 112 C HN 0.791 nan 8.230 nan 0.000 0.477 113 P HA 0.142 nan 4.420 nan 0.000 0.267 113 P C -0.054 177.030 177.300 -0.361 0.000 1.289 113 P CA 0.485 63.321 63.100 -0.439 0.000 0.866 113 P CB -0.080 31.232 31.700 -0.648 0.000 1.309 114 H N 0.247 119.338 119.070 0.035 0.000 2.505 114 H HA 0.410 4.930 4.556 -0.059 0.000 0.351 114 H C -0.062 175.347 175.328 0.134 0.000 1.151 114 H CA 0.442 56.555 56.048 0.109 0.000 1.339 114 H CB 0.959 30.776 29.762 0.091 0.000 1.483 114 H HN 0.155 nan 8.280 nan 0.000 0.558 115 H N 1.513 120.694 119.070 0.186 0.000 3.038 115 H HA 0.141 4.660 4.556 -0.061 0.000 0.362 115 H C -2.314 173.068 175.328 0.091 0.000 1.167 115 H CA -1.751 54.364 56.048 0.111 0.000 1.197 115 H CB 2.712 32.515 29.762 0.069 0.000 1.840 115 H HN 0.227 nan 8.280 nan 0.000 0.540 116 P HA -0.052 nan 4.420 nan 0.000 0.218 116 P C 0.419 177.817 177.300 0.163 0.000 1.149 116 P CA 1.344 64.445 63.100 0.002 0.000 0.817 116 P CB 0.377 32.010 31.700 -0.112 0.000 0.785 117 Q N -0.953 119.097 119.800 0.417 0.000 2.189 117 Q HA 0.247 4.550 4.340 -0.061 0.000 0.221 117 Q C 0.739 176.831 176.000 0.153 0.000 0.848 117 Q CA -0.455 55.494 55.803 0.244 0.000 1.007 117 Q CB 0.370 29.235 28.738 0.211 0.000 1.116 117 Q HN 0.104 nan 8.270 nan 0.000 0.481 118 G N 0.110 109.023 108.800 0.189 0.000 2.432 118 G HA2 0.024 3.948 3.960 -0.061 0.000 0.239 118 G HA3 0.024 3.948 3.960 -0.061 0.000 0.239 118 G C 0.500 175.432 174.900 0.052 0.000 1.291 118 G CA -0.301 44.854 45.100 0.093 0.000 0.863 118 G HN 0.183 nan 8.290 nan 0.000 0.560 119 S N 0.305 116.009 115.700 0.007 0.000 2.527 119 S HA 0.017 4.450 4.470 -0.061 0.000 0.222 119 S C 0.858 175.468 174.600 0.016 0.000 0.985 119 S CA -0.007 58.193 58.200 0.001 0.000 0.921 119 S CB 0.282 63.465 63.200 -0.029 0.000 0.772 119 S HN 0.370 nan 8.310 nan 0.000 0.529 120 V N 2.413 122.357 119.914 0.049 0.000 2.350 120 V HA 0.225 4.308 4.120 -0.061 0.000 0.276 120 V C 1.276 177.412 176.094 0.070 0.000 1.028 120 V CA -0.542 61.806 62.300 0.079 0.000 0.860 120 V CB 1.487 33.417 31.823 0.178 0.000 0.990 120 V HN 0.291 nan 8.190 nan 0.000 0.453 121 E N 3.186 123.391 120.200 0.008 0.000 2.118 121 E HA -0.236 4.077 4.350 -0.061 0.000 0.195 121 E C 1.873 178.426 176.600 -0.078 0.000 0.992 121 E CA 1.615 58.001 56.400 -0.023 0.000 0.804 121 E CB 0.268 29.946 29.700 -0.036 0.000 0.741 121 E HN 0.858 nan 8.360 nan 0.000 0.458 122 E N -0.793 119.293 120.200 -0.190 0.000 2.110 122 E HA -0.176 4.137 4.350 -0.061 0.000 0.193 122 E C 1.069 177.392 176.600 -0.461 0.000 0.988 122 E CA 1.006 57.150 56.400 -0.426 0.000 0.804 122 E CB 0.026 29.283 29.700 -0.738 0.000 0.745 122 E HN 0.252 nan 8.360 nan 0.000 0.458 123 F N -0.114 119.884 119.950 0.080 0.000 2.695 123 F HA 0.224 4.716 4.527 -0.058 0.000 0.303 123 F C 0.974 176.885 175.800 0.186 0.000 1.091 123 F CA -0.156 57.952 58.000 0.180 0.000 1.300 123 F CB 0.300 39.339 39.000 0.064 0.000 1.071 123 F HN -0.225 nan 8.300 nan 0.000 0.578 124 R N 2.983 123.600 120.500 0.194 0.000 2.248 124 R HA 0.315 4.618 4.340 -0.061 0.000 0.337 124 R C -0.698 175.640 176.300 0.063 0.000 1.106 124 R CA 0.137 56.319 56.100 0.138 0.000 0.959 124 R CB -0.116 30.235 30.300 0.083 0.000 1.075 124 R HN 0.472 nan 8.270 nan 0.000 0.480 125 Q N 1.069 120.900 119.800 0.051 0.000 2.776 125 Q HA 0.238 4.541 4.340 -0.061 0.000 0.289 125 Q C -1.563 174.404 176.000 -0.056 0.000 0.912 125 Q CA -1.089 54.689 55.803 -0.043 0.000 0.789 125 Q CB 1.085 29.736 28.738 -0.145 0.000 1.498 125 Q HN 0.173 nan 8.270 nan 0.000 0.408 126 V N 0.919 120.790 119.914 -0.073 0.000 2.834 126 V HA 0.580 4.663 4.120 -0.061 0.000 0.301 126 V C 0.405 176.426 176.094 -0.122 0.000 1.066 126 V CA 0.163 62.424 62.300 -0.066 0.000 1.052 126 V CB 0.890 32.682 31.823 -0.052 0.000 1.021 126 V HN 1.018 nan 8.190 nan 0.000 0.480 127 C N 1.512 120.751 119.300 -0.102 0.000 3.332 127 C HA 0.550 4.973 4.460 -0.061 0.000 0.329 127 C C 0.590 175.464 174.990 -0.193 0.000 1.434 127 C CA -0.648 58.281 59.018 -0.147 0.000 1.314 127 C CB 1.515 29.180 27.740 -0.125 0.000 1.664 127 C HN 0.707 nan 8.230 nan 0.000 0.457 128 D N -0.203 120.089 120.400 -0.181 0.000 2.354 128 D HA 0.061 4.665 4.640 -0.061 0.000 0.209 128 D C 1.784 178.062 176.300 -0.037 0.000 1.015 128 D CA 1.178 55.042 54.000 -0.227 0.000 0.867 128 D CB 0.214 40.917 40.800 -0.162 0.000 0.933 128 D HN 0.825 nan 8.370 nan 0.000 0.520 129 C N -0.098 119.225 119.300 0.038 0.000 2.696 129 C HA 0.357 4.780 4.460 -0.061 0.000 0.264 129 C C 1.251 176.310 174.990 0.114 0.000 1.288 129 C CA -0.821 58.242 59.018 0.075 0.000 1.717 129 C CB -1.230 26.552 27.740 0.070 0.000 1.893 129 C HN -0.070 nan 8.230 nan 0.000 0.577 130 R N 2.346 122.950 120.500 0.174 0.000 2.196 130 R HA 0.322 4.626 4.340 -0.061 0.000 0.340 130 R C -0.357 175.997 176.300 0.090 0.000 1.043 130 R CA -0.180 56.007 56.100 0.144 0.000 0.883 130 R CB 0.362 30.752 30.300 0.150 0.000 1.078 130 R HN 0.445 nan 8.270 nan 0.000 0.462 131 K N 5.825 126.245 120.400 0.034 0.000 2.489 131 K HA 0.026 4.309 4.320 -0.061 0.000 0.278 131 K C -1.546 174.993 176.600 -0.101 0.000 1.000 131 K CA -1.148 55.121 56.287 -0.030 0.000 1.012 131 K CB 0.728 33.223 32.500 -0.008 0.000 0.903 131 K HN 0.507 nan 8.250 nan 0.000 0.485 132 P HA -0.123 nan 4.420 nan 0.000 0.239 132 P C -0.382 176.822 177.300 -0.159 0.000 1.184 132 P CA 0.837 63.833 63.100 -0.174 0.000 0.760 132 P CB 0.166 31.751 31.700 -0.191 0.000 0.884 133 H N 1.822 120.872 119.070 -0.033 0.000 2.897 133 H HA 0.062 4.581 4.556 -0.062 0.000 0.347 133 H C -1.350 173.944 175.328 -0.055 0.000 1.068 133 H CA -1.185 54.838 56.048 -0.041 0.000 1.426 133 H CB 0.104 29.846 29.762 -0.033 0.000 1.410 133 H HN 0.146 nan 8.280 nan 0.000 0.597 134 P HA 0.055 nan 4.420 nan 0.000 0.261 134 P C 1.373 178.638 177.300 -0.058 0.000 1.352 134 P CA 0.300 63.378 63.100 -0.036 0.000 0.891 134 P CB 0.009 31.677 31.700 -0.055 0.000 1.383 135 G N 0.795 109.584 108.800 -0.018 0.000 2.440 135 G HA2 -0.244 3.679 3.960 -0.061 0.000 0.218 135 G HA3 -0.244 3.679 3.960 -0.061 0.000 0.218 135 G C 1.489 176.346 174.900 -0.071 0.000 1.154 135 G CA 0.638 45.715 45.100 -0.038 0.000 0.767 135 G HN 0.183 nan 8.290 nan 0.000 0.552 136 M N -0.403 119.156 119.600 -0.068 0.000 2.117 136 M HA -0.004 4.439 4.480 -0.061 0.000 0.262 136 M C 2.453 178.580 176.300 -0.289 0.000 1.065 136 M CA 0.972 56.195 55.300 -0.128 0.000 1.114 136 M CB -0.332 32.260 32.600 -0.014 0.000 1.361 136 M HN 0.154 nan 8.290 nan 0.000 0.408 137 L N 0.051 121.127 121.223 -0.244 0.000 2.046 137 L HA -0.158 4.145 4.340 -0.061 0.000 0.208 137 L C 2.233 178.970 176.870 -0.222 0.000 1.077 137 L CA 1.599 56.227 54.840 -0.353 0.000 0.747 137 L CB -1.007 40.696 42.059 -0.594 0.000 0.896 137 L HN 0.278 nan 8.230 nan 0.000 0.432 138 L N -1.800 119.323 121.223 -0.166 0.000 2.083 138 L HA -0.195 4.109 4.340 -0.061 0.000 0.209 138 L C 2.690 179.520 176.870 -0.068 0.000 1.083 138 L CA 1.213 56.000 54.840 -0.088 0.000 0.752 138 L CB -0.680 41.341 42.059 -0.064 0.000 0.899 138 L HN 0.239 nan 8.230 nan 0.000 0.433 139 S N -0.388 115.239 115.700 -0.121 0.000 2.368 139 S HA -0.153 4.281 4.470 -0.061 0.000 0.225 139 S C 2.129 176.652 174.600 -0.128 0.000 1.030 139 S CA 1.263 59.406 58.200 -0.095 0.000 0.999 139 S CB -0.072 63.071 63.200 -0.094 0.000 0.844 139 S HN 0.465 nan 8.310 nan 0.000 0.459 140 A N 1.600 124.189 122.820 -0.386 0.000 1.902 140 A HA -0.085 4.198 4.320 -0.061 0.000 0.217 140 A C 2.132 179.766 177.584 0.082 0.000 1.181 140 A CA 1.533 53.445 52.037 -0.209 0.000 0.623 140 A CB -0.638 18.236 19.000 -0.209 0.000 0.818 140 A HN 0.544 nan 8.150 nan 0.000 0.443 141 R N -0.274 120.281 120.500 0.090 0.000 2.081 141 R HA -0.172 4.131 4.340 -0.061 0.000 0.235 141 R C 1.298 177.644 176.300 0.078 0.000 1.131 141 R CA 1.934 58.108 56.100 0.122 0.000 0.960 141 R CB -0.375 29.990 30.300 0.109 0.000 0.856 141 R HN 0.460 nan 8.270 nan 0.000 0.436 142 D N -0.521 119.917 120.400 0.065 0.000 2.117 142 D HA -0.182 4.421 4.640 -0.061 0.000 0.198 142 D C 1.622 177.873 176.300 -0.082 0.000 0.982 142 D CA 1.069 55.099 54.000 0.050 0.000 0.828 142 D CB -0.453 40.395 40.800 0.079 0.000 0.967 142 D HN 0.265 nan 8.370 nan 0.000 0.464 143 Y N 0.854 121.085 120.300 -0.115 0.000 2.163 143 Y HA -0.059 4.455 4.550 -0.061 0.000 0.288 143 Y C 1.932 177.666 175.900 -0.277 0.000 1.136 143 Y CA 1.318 59.334 58.100 -0.139 0.000 1.147 143 Y CB -0.062 38.430 38.460 0.054 0.000 0.987 143 Y HN -0.107 nan 8.280 nan 0.000 0.509 144 L N -1.179 119.974 121.223 -0.117 0.000 2.640 144 L HA 0.100 4.403 4.340 -0.061 0.000 0.230 144 L C -0.158 176.657 176.870 -0.092 0.000 1.123 144 L CA 0.105 54.869 54.840 -0.127 0.000 0.900 144 L CB -0.226 41.868 42.059 0.058 0.000 1.146 144 L HN 0.185 nan 8.230 nan 0.000 0.484 145 H N -0.391 118.701 119.070 0.036 0.000 2.756 145 H HA -0.113 4.406 4.556 -0.061 0.000 0.315 145 H C 0.276 175.626 175.328 0.037 0.000 1.210 145 H CA 0.380 56.444 56.048 0.027 0.000 1.150 145 H CB -1.947 27.813 29.762 -0.003 0.000 1.463 145 H HN 0.285 nan 8.280 nan 0.000 0.427 146 I N 1.036 121.688 120.570 0.135 0.000 2.692 146 I HA -0.041 4.092 4.170 -0.061 0.000 0.284 146 I C 1.193 177.384 176.117 0.122 0.000 1.159 146 I CA 0.344 61.714 61.300 0.118 0.000 1.423 146 I CB 0.484 38.566 38.000 0.137 0.000 1.380 146 I HN 0.111 nan 8.210 nan 0.000 0.580 147 D N 6.788 127.247 120.400 0.099 0.000 2.411 147 D HA 0.150 4.753 4.640 -0.061 0.000 0.225 147 D C 0.790 177.154 176.300 0.106 0.000 1.156 147 D CA -0.382 53.668 54.000 0.084 0.000 0.874 147 D CB 0.879 41.712 40.800 0.054 0.000 1.034 147 D HN 0.314 nan 8.370 nan 0.000 0.502 148 M N 2.895 122.559 119.600 0.105 0.000 2.117 148 M HA -0.072 4.371 4.480 -0.061 0.000 0.262 148 M C 1.976 178.311 176.300 0.058 0.000 1.065 148 M CA 0.981 56.349 55.300 0.114 0.000 1.114 148 M CB -1.412 31.232 32.600 0.074 0.000 1.361 148 M HN 0.516 nan 8.290 nan 0.000 0.408 149 A N 0.405 123.239 122.820 0.024 0.000 1.933 149 A HA 0.050 4.333 4.320 -0.061 0.000 0.218 149 A C 2.375 179.941 177.584 -0.030 0.000 1.175 149 A CA 1.955 53.983 52.037 -0.015 0.000 0.628 149 A CB -0.796 18.198 19.000 -0.010 0.000 0.814 149 A HN 0.497 nan 8.150 nan 0.000 0.444 150 A N -0.635 122.198 122.820 0.021 0.000 2.167 150 A HA 0.281 4.565 4.320 -0.061 0.000 0.214 150 A C 1.448 179.105 177.584 0.122 0.000 1.151 150 A CA 0.769 52.842 52.037 0.060 0.000 0.735 150 A CB -0.348 18.702 19.000 0.083 0.000 0.802 150 A HN 0.383 nan 8.150 nan 0.000 0.467 151 S N -1.593 114.173 115.700 0.110 0.000 2.624 151 S HA 0.573 5.006 4.470 -0.061 0.000 0.263 151 S C -0.718 173.893 174.600 0.018 0.000 1.287 151 S CA 0.019 58.351 58.200 0.221 0.000 0.990 151 S CB 0.260 63.662 63.200 0.336 0.000 0.950 151 S HN 0.379 nan 8.310 nan 0.000 0.561 152 Y N 0.113 120.474 120.300 0.102 0.000 2.545 152 Y HA 0.614 5.127 4.550 -0.061 0.000 0.348 152 Y C -0.213 175.762 175.900 0.125 0.000 1.002 152 Y CA -1.097 57.004 58.100 0.002 0.000 1.039 152 Y CB 1.742 40.124 38.460 -0.129 0.000 1.271 152 Y HN 0.484 nan 8.280 nan 0.000 0.467 153 M N 2.829 122.541 119.600 0.187 0.000 2.259 153 M HA 0.683 5.126 4.480 -0.061 0.000 0.304 153 M C -2.255 174.108 176.300 0.105 0.000 1.019 153 M CA -0.772 54.627 55.300 0.165 0.000 0.922 153 M CB 1.387 34.021 32.600 0.058 0.000 1.600 153 M HN 0.292 nan 8.290 nan 0.000 0.433 154 V N 4.656 124.637 119.914 0.112 0.000 2.409 154 V HA 1.018 5.101 4.120 -0.061 0.000 0.291 154 V C 0.279 176.417 176.094 0.072 0.000 1.020 154 V CA -0.308 62.041 62.300 0.082 0.000 0.848 154 V CB 0.991 32.856 31.823 0.070 0.000 0.990 154 V HN 1.012 nan 8.190 nan 0.000 0.430 155 G N 2.529 111.363 108.800 0.056 0.000 2.649 155 G HA2 0.555 4.479 3.960 -0.061 0.000 0.290 155 G HA3 0.555 4.479 3.960 -0.061 0.000 0.290 155 G C -0.500 174.420 174.900 0.033 0.000 1.426 155 G CA -0.014 45.112 45.100 0.044 0.000 0.794 155 G HN 0.582 nan 8.290 nan 0.000 0.483 156 D N -1.061 119.352 120.400 0.022 0.000 2.398 156 D HA 0.153 4.756 4.640 -0.061 0.000 0.210 156 D C 0.427 176.731 176.300 0.008 0.000 1.094 156 D CA 0.305 54.313 54.000 0.013 0.000 0.839 156 D CB 0.716 41.517 40.800 0.002 0.000 0.963 156 D HN 0.275 nan 8.370 nan 0.000 0.506 157 K N -0.065 120.340 120.400 0.008 0.000 2.395 157 K HA 0.286 4.570 4.320 -0.061 0.000 0.247 157 K C 0.432 177.030 176.600 -0.002 0.000 0.973 157 K CA -0.910 55.377 56.287 0.001 0.000 0.828 157 K CB 2.736 35.236 32.500 -0.000 0.000 1.272 157 K HN -0.152 nan 8.250 nan 0.000 0.439 158 L N 2.435 123.653 121.223 -0.008 0.000 2.079 158 L HA -0.184 4.119 4.340 -0.061 0.000 0.210 158 L C 2.000 178.855 176.870 -0.025 0.000 1.081 158 L CA 1.873 56.704 54.840 -0.014 0.000 0.752 158 L CB -0.449 41.601 42.059 -0.015 0.000 0.896 158 L HN 0.776 nan 8.230 nan 0.000 0.433 159 E N -1.140 119.043 120.200 -0.028 0.000 2.153 159 E HA -0.255 4.059 4.350 -0.061 0.000 0.194 159 E C 1.452 178.029 176.600 -0.038 0.000 0.988 159 E CA 1.498 57.873 56.400 -0.043 0.000 0.811 159 E CB -0.766 28.906 29.700 -0.046 0.000 0.746 159 E HN 0.583 nan 8.360 nan 0.000 0.466 160 D N 0.889 121.277 120.400 -0.020 0.000 2.117 160 D HA -0.117 4.487 4.640 -0.061 0.000 0.197 160 D C 2.048 178.329 176.300 -0.031 0.000 0.987 160 D CA 1.198 55.189 54.000 -0.015 0.000 0.829 160 D CB -0.094 40.710 40.800 0.007 0.000 0.961 160 D HN 0.202 nan 8.370 nan 0.000 0.460 161 M N 0.604 120.188 119.600 -0.027 0.000 2.132 161 M HA -0.095 4.348 4.480 -0.061 0.000 0.263 161 M C 2.167 178.437 176.300 -0.050 0.000 1.065 161 M CA 1.247 56.526 55.300 -0.036 0.000 1.122 161 M CB -1.106 31.480 32.600 -0.024 0.000 1.365 161 M HN 0.053 nan 8.290 nan 0.000 0.411 162 Q N -0.117 119.654 119.800 -0.049 0.000 2.084 162 Q HA -0.067 4.237 4.340 -0.061 0.000 0.202 162 Q C 2.259 178.219 176.000 -0.066 0.000 0.978 162 Q CA 1.708 57.477 55.803 -0.056 0.000 0.844 162 Q CB -0.238 28.464 28.738 -0.061 0.000 0.898 162 Q HN 0.581 nan 8.270 nan 0.000 0.426 163 A N 0.944 123.720 122.820 -0.073 0.000 1.902 163 A HA -0.117 4.166 4.320 -0.061 0.000 0.217 163 A C 2.269 179.780 177.584 -0.121 0.000 1.181 163 A CA 1.546 53.531 52.037 -0.087 0.000 0.623 163 A CB -0.765 18.184 19.000 -0.085 0.000 0.818 163 A HN 0.402 nan 8.150 nan 0.000 0.443 164 A N -0.366 122.380 122.820 -0.123 0.000 1.902 164 A HA -0.022 4.261 4.320 -0.061 0.000 0.217 164 A C 2.390 179.902 177.584 -0.120 0.000 1.181 164 A CA 1.966 53.914 52.037 -0.147 0.000 0.623 164 A CB -1.208 17.724 19.000 -0.113 0.000 0.818 164 A HN 1.126 nan 8.150 nan 0.000 0.443 165 V N -0.384 119.476 119.914 -0.090 0.000 2.343 165 V HA -0.136 3.947 4.120 -0.061 0.000 0.247 165 V C 2.555 178.607 176.094 -0.069 0.000 1.051 165 V CA 2.474 64.729 62.300 -0.074 0.000 1.036 165 V CB -0.958 30.831 31.823 -0.057 0.000 0.654 165 V HN 0.588 nan 8.190 nan 0.000 0.451 166 A N 0.266 123.045 122.820 -0.068 0.000 1.902 166 A HA 0.060 4.344 4.320 -0.061 0.000 0.217 166 A C 2.431 179.973 177.584 -0.070 0.000 1.181 166 A CA 2.094 54.098 52.037 -0.056 0.000 0.623 166 A CB -1.104 17.870 19.000 -0.043 0.000 0.818 166 A HN 1.089 nan 8.150 nan 0.000 0.443 167 A N -1.647 121.110 122.820 -0.105 0.000 2.168 167 A HA 0.118 4.401 4.320 -0.061 0.000 0.215 167 A C 1.092 178.614 177.584 -0.103 0.000 1.152 167 A CA 1.258 53.215 52.037 -0.133 0.000 0.716 167 A CB -0.485 18.371 19.000 -0.240 0.000 0.794 167 A HN 0.752 nan 8.150 nan 0.000 0.465 168 N N -2.413 116.236 118.700 -0.086 0.000 2.901 168 N HA -0.139 4.564 4.740 -0.061 0.000 0.248 168 N C -0.440 175.031 175.510 -0.065 0.000 1.044 168 N CA 0.827 53.839 53.050 -0.064 0.000 0.847 168 N CB -2.068 36.395 38.487 -0.040 0.000 1.127 168 N HN 0.157 nan 8.380 nan 0.000 0.562 169 V N 0.310 120.170 119.914 -0.090 0.000 2.599 169 V HA 0.217 4.300 4.120 -0.061 0.000 0.300 169 V C 2.126 178.147 176.094 -0.122 0.000 1.034 169 V CA 0.977 63.232 62.300 -0.075 0.000 1.115 169 V CB 0.875 32.648 31.823 -0.085 0.000 0.934 169 V HN 0.453 nan 8.190 nan 0.000 0.485 170 G N 4.270 112.976 108.800 -0.156 0.000 2.421 170 G HA2 -0.084 3.839 3.960 -0.061 0.000 0.216 170 G HA3 -0.084 3.839 3.960 -0.061 0.000 0.216 170 G C 0.638 175.333 174.900 -0.341 0.000 1.171 170 G CA 0.751 45.715 45.100 -0.226 0.000 0.775 170 G HN 0.628 nan 8.290 nan 0.000 0.543 171 T N 0.767 115.001 114.554 -0.534 0.000 2.812 171 T HA 0.512 4.825 4.350 -0.061 0.000 0.282 171 T C -0.806 173.629 174.700 -0.443 0.000 0.990 171 T CA -0.549 61.163 62.100 -0.648 0.000 0.960 171 T CB 2.033 70.217 68.868 -1.139 0.000 0.948 171 T HN 0.070 nan 8.240 nan 0.000 0.438 172 K N 2.475 122.674 120.400 -0.335 0.000 2.265 172 K HA 0.630 4.913 4.320 -0.061 0.000 0.267 172 K C -0.906 175.617 176.600 -0.129 0.000 0.994 172 K CA -0.767 55.416 56.287 -0.172 0.000 0.860 172 K CB 1.686 34.120 32.500 -0.110 0.000 1.099 172 K HN 0.292 nan 8.250 nan 0.000 0.448 173 V N 4.274 124.167 119.914 -0.034 0.000 2.417 173 V HA 0.340 4.423 4.120 -0.061 0.000 0.291 173 V C -0.515 175.628 176.094 0.081 0.000 1.024 173 V CA -1.051 61.293 62.300 0.073 0.000 0.861 173 V CB 1.258 33.167 31.823 0.143 0.000 0.985 173 V HN 0.569 nan 8.190 nan 0.000 0.436 174 L N 6.360 127.643 121.223 0.100 0.000 2.334 174 L HA 0.853 5.156 4.340 -0.061 0.000 0.275 174 L C -0.213 176.704 176.870 0.077 0.000 1.036 174 L CA -0.044 54.839 54.840 0.072 0.000 0.807 174 L CB 1.948 44.044 42.059 0.061 0.000 1.231 174 L HN 0.635 nan 8.230 nan 0.000 0.438 175 V N 1.899 121.845 119.914 0.054 0.000 2.914 175 V HA 0.635 4.718 4.120 -0.061 0.000 0.314 175 V C 0.347 176.458 176.094 0.028 0.000 1.084 175 V CA -0.805 61.522 62.300 0.045 0.000 0.963 175 V CB 1.812 33.659 31.823 0.041 0.000 1.025 175 V HN 0.762 nan 8.190 nan 0.000 0.432 176 R N 0.630 121.144 120.500 0.022 0.000 2.426 176 R HA 0.136 4.439 4.340 -0.061 0.000 0.263 176 R C 1.225 177.527 176.300 0.003 0.000 0.961 176 R CA 0.667 56.774 56.100 0.013 0.000 1.086 176 R CB 0.017 30.325 30.300 0.013 0.000 1.186 176 R HN 0.977 nan 8.270 nan 0.000 0.537 177 T N -2.982 111.572 114.554 -0.001 0.000 3.129 177 T HA 0.119 4.433 4.350 -0.061 0.000 0.251 177 T C 1.157 175.838 174.700 -0.031 0.000 1.117 177 T CA 0.132 62.223 62.100 -0.015 0.000 1.034 177 T CB 0.516 69.375 68.868 -0.015 0.000 0.968 177 T HN 0.208 nan 8.240 nan 0.000 0.526 178 G N 1.001 109.786 108.800 -0.025 0.000 2.695 178 G HA2 0.588 4.512 3.960 -0.061 0.000 0.213 178 G HA3 0.588 4.512 3.960 -0.061 0.000 0.213 178 G C 0.016 174.902 174.900 -0.025 0.000 1.406 178 G CA -0.443 44.636 45.100 -0.034 0.000 1.049 178 G HN 0.641 nan 8.290 nan 0.000 0.573 179 K N -0.182 120.204 120.400 -0.023 0.000 2.180 179 K HA 0.548 4.832 4.320 -0.061 0.000 0.251 179 K C -2.278 174.317 176.600 -0.009 0.000 1.014 179 K CA -1.110 55.167 56.287 -0.016 0.000 0.913 179 K CB -0.901 31.589 32.500 -0.017 0.000 1.008 179 K HN 0.452 nan 8.250 nan 0.000 0.490 180 P HA 0.080 nan 4.420 nan 0.000 0.264 180 P C 0.012 177.312 177.300 0.001 0.000 1.193 180 P CA -0.081 63.019 63.100 -0.001 0.000 0.763 180 P CB -0.150 31.550 31.700 0.000 0.000 0.810 181 I N 0.047 120.620 120.570 0.004 0.000 2.648 181 I HA 0.213 4.346 4.170 -0.061 0.000 0.284 181 I C 0.678 176.798 176.117 0.006 0.000 1.153 181 I CA -0.568 60.736 61.300 0.006 0.000 1.426 181 I CB 0.310 38.318 38.000 0.013 0.000 1.381 181 I HN 0.277 nan 8.210 nan 0.000 0.571 182 T N 2.338 116.895 114.554 0.005 0.000 2.860 182 T HA 0.305 4.618 4.350 -0.061 0.000 0.299 182 T C -1.742 172.962 174.700 0.007 0.000 1.045 182 T CA -1.338 60.765 62.100 0.004 0.000 1.071 182 T CB 1.042 69.910 68.868 0.001 0.000 0.985 182 T HN 0.505 nan 8.240 nan 0.000 0.537 183 P HA -0.011 nan 4.420 nan 0.000 0.217 183 P C 1.285 178.589 177.300 0.007 0.000 1.150 183 P CA 0.848 63.952 63.100 0.007 0.000 0.832 183 P CB 0.076 31.779 31.700 0.006 0.000 0.787 184 E N -0.152 120.050 120.200 0.003 0.000 2.077 184 E HA -0.136 4.177 4.350 -0.061 0.000 0.193 184 E C 2.152 178.753 176.600 0.001 0.000 0.989 184 E CA 1.577 57.977 56.400 0.000 0.000 0.800 184 E CB -1.198 28.500 29.700 -0.003 0.000 0.746 184 E HN 0.124 nan 8.360 nan 0.000 0.452 185 A N 0.772 123.593 122.820 0.002 0.000 1.902 185 A HA -0.259 4.024 4.320 -0.061 0.000 0.217 185 A C 2.147 179.737 177.584 0.011 0.000 1.181 185 A CA 1.744 53.783 52.037 0.004 0.000 0.623 185 A CB -0.515 18.488 19.000 0.005 0.000 0.818 185 A HN 0.269 nan 8.150 nan 0.000 0.443 186 E N -0.208 120.002 120.200 0.016 0.000 2.110 186 E HA -0.207 4.107 4.350 -0.061 0.000 0.193 186 E C 1.675 178.289 176.600 0.024 0.000 0.988 186 E CA 1.130 57.545 56.400 0.025 0.000 0.804 186 E CB -0.093 29.621 29.700 0.024 0.000 0.745 186 E HN 0.567 nan 8.360 nan 0.000 0.458 187 N N 0.427 119.136 118.700 0.015 0.000 2.120 187 N HA -0.150 4.553 4.740 -0.061 0.000 0.188 187 N C 1.631 177.147 175.510 0.009 0.000 1.024 187 N CA 1.333 54.390 53.050 0.012 0.000 0.852 187 N CB -0.411 38.080 38.487 0.006 0.000 1.003 187 N HN 0.190 nan 8.380 nan 0.000 0.424 188 A N 0.879 123.701 122.820 0.003 0.000 1.930 188 A HA 0.206 4.489 4.320 -0.061 0.000 0.217 188 A C 1.250 178.830 177.584 -0.007 0.000 1.175 188 A CA 0.994 53.027 52.037 -0.007 0.000 0.627 188 A CB -0.653 18.339 19.000 -0.014 0.000 0.815 188 A HN 0.337 nan 8.150 nan 0.000 0.443 189 A N -0.121 122.705 122.820 0.009 0.000 2.386 189 A HA 0.367 4.650 4.320 -0.061 0.000 0.248 189 A C 0.571 178.173 177.584 0.030 0.000 1.082 189 A CA 0.146 52.194 52.037 0.017 0.000 0.789 189 A CB 0.239 19.268 19.000 0.047 0.000 1.025 189 A HN 0.364 nan 8.150 nan 0.000 0.490 190 D N -0.038 120.362 120.400 -0.001 0.000 2.201 190 D HA 0.029 4.632 4.640 -0.061 0.000 0.209 190 D C -0.317 176.163 176.300 0.301 0.000 0.961 190 D CA 1.148 55.166 54.000 0.030 0.000 0.861 190 D CB 0.142 40.823 40.800 -0.199 0.000 0.997 190 D HN 0.611 nan 8.370 nan 0.000 0.486 191 W N 0.644 121.961 121.300 0.030 0.000 2.864 191 W HA 0.510 5.132 4.660 -0.062 0.000 0.343 191 W C -0.654 175.882 176.519 0.028 0.000 1.109 191 W CA -1.010 56.355 57.345 0.034 0.000 1.192 191 W CB 0.817 30.309 29.460 0.053 0.000 1.426 191 W HN -0.490 nan 8.180 nan 0.000 0.529 192 V N 3.965 124.025 119.914 0.244 0.000 2.487 192 V HA 0.524 4.607 4.120 -0.061 0.000 0.298 192 V C -0.635 175.526 176.094 0.112 0.000 1.028 192 V CA -0.752 61.633 62.300 0.142 0.000 0.860 192 V CB 1.311 33.185 31.823 0.086 0.000 0.991 192 V HN 0.287 nan 8.190 nan 0.000 0.427 193 L N 3.466 124.751 121.223 0.104 0.000 2.333 193 L HA 0.613 4.916 4.340 -0.061 0.000 0.263 193 L C 1.181 178.078 176.870 0.045 0.000 1.014 193 L CA -0.252 54.630 54.840 0.070 0.000 0.820 193 L CB 2.064 44.182 42.059 0.099 0.000 1.352 193 L HN 0.386 nan 8.230 nan 0.000 0.421 194 N N -0.494 118.221 118.700 0.025 0.000 2.120 194 N HA -0.040 4.664 4.740 -0.061 0.000 0.188 194 N C 0.139 175.661 175.510 0.021 0.000 1.024 194 N CA 0.765 53.826 53.050 0.018 0.000 0.852 194 N CB 0.231 38.723 38.487 0.008 0.000 1.003 194 N HN 0.530 nan 8.380 nan 0.000 0.424 195 S N -1.726 113.988 115.700 0.024 0.000 2.588 195 S HA 0.281 4.715 4.470 -0.061 0.000 0.269 195 S C 0.229 174.846 174.600 0.029 0.000 1.157 195 S CA -0.682 57.533 58.200 0.024 0.000 0.824 195 S CB 0.747 63.957 63.200 0.017 0.000 1.126 195 S HN 0.011 nan 8.310 nan 0.000 0.464 196 L N 3.169 124.409 121.223 0.028 0.000 2.265 196 L HA 0.195 4.498 4.340 -0.061 0.000 0.215 196 L C 2.216 179.091 176.870 0.009 0.000 1.117 196 L CA 2.620 57.474 54.840 0.023 0.000 0.782 196 L CB -0.961 41.116 42.059 0.029 0.000 0.914 196 L HN 0.807 nan 8.230 nan 0.000 0.441 197 A N -0.807 122.020 122.820 0.013 0.000 1.940 197 A HA -0.194 4.090 4.320 -0.061 0.000 0.219 197 A C 1.818 179.400 177.584 -0.003 0.000 1.176 197 A CA 1.880 53.920 52.037 0.005 0.000 0.631 197 A CB -0.616 18.390 19.000 0.009 0.000 0.814 197 A HN 0.562 nan 8.150 nan 0.000 0.446 198 D N -0.717 119.684 120.400 0.002 0.000 2.340 198 D HA 0.030 4.634 4.640 -0.061 0.000 0.220 198 D C 1.559 177.857 176.300 -0.003 0.000 1.039 198 D CA 0.130 54.128 54.000 -0.004 0.000 0.866 198 D CB 0.130 40.928 40.800 -0.003 0.000 0.913 198 D HN 0.365 nan 8.370 nan 0.000 0.523 199 L N 1.721 122.943 121.223 -0.002 0.000 2.017 199 L HA -0.039 4.265 4.340 -0.061 0.000 0.208 199 L C -0.952 175.888 176.870 -0.050 0.000 1.073 199 L CA 1.999 56.835 54.840 -0.006 0.000 0.745 199 L CB -1.256 40.769 42.059 -0.056 0.000 0.894 199 L HN -0.077 nan 8.230 nan 0.000 0.432 200 P HA -0.184 nan 4.420 nan 0.000 0.216 200 P C 1.449 178.735 177.300 -0.023 0.000 1.153 200 P CA 1.180 64.243 63.100 -0.062 0.000 0.848 200 P CB 0.009 31.684 31.700 -0.042 0.000 0.787 201 Q N 0.231 120.018 119.800 -0.022 0.000 2.084 201 Q HA -0.093 4.210 4.340 -0.061 0.000 0.202 201 Q C 2.111 178.090 176.000 -0.034 0.000 0.978 201 Q CA 2.019 57.809 55.803 -0.022 0.000 0.844 201 Q CB -1.370 27.351 28.738 -0.028 0.000 0.898 201 Q HN 0.114 nan 8.270 nan 0.000 0.426 202 A N 0.126 122.918 122.820 -0.047 0.000 1.933 202 A HA -0.136 4.147 4.320 -0.061 0.000 0.218 202 A C 2.104 179.664 177.584 -0.039 0.000 1.175 202 A CA 1.444 53.411 52.037 -0.117 0.000 0.628 202 A CB -0.689 18.238 19.000 -0.122 0.000 0.814 202 A HN 0.482 nan 8.150 nan 0.000 0.444 203 I N -0.938 119.685 120.570 0.087 0.000 2.353 203 I HA -0.223 3.910 4.170 -0.061 0.000 0.248 203 I C 2.397 178.602 176.117 0.148 0.000 1.119 203 I CA 1.393 62.808 61.300 0.192 0.000 1.417 203 I CB -0.300 37.725 38.000 0.042 0.000 1.078 203 I HN 0.319 nan 8.210 nan 0.000 0.421 204 K N 1.446 121.891 120.400 0.075 0.000 2.057 204 K HA -0.103 4.181 4.320 -0.061 0.000 0.206 204 K C 1.431 178.057 176.600 0.043 0.000 1.050 204 K CA 1.102 57.427 56.287 0.062 0.000 0.935 204 K CB -0.259 32.264 32.500 0.037 0.000 0.715 204 K HN 0.240 nan 8.250 nan 0.000 0.439 205 K N 0.000 120.404 120.400 0.007 0.000 2.780 205 K HA 0.000 4.283 4.320 -0.061 0.000 0.191 205 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 205 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543