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 1jzr_1_A DATA FIRST_RESID 100 DATA SEQUENCE SRITKFFQEQ PLEGYTLFSH RSAPNGFKVA IVLSELGFHY NTIFLDFNLG DATA SEQUENCE EHRAPEFVSV NPNARVPALI DHGMDNLSIW ESGAILLHLV NKYYKETGNP DATA SEQUENCE LLWSDDLADQ SQINAWLFFQ TSGHAPMIGQ ALHFRYFHSQ KIASAVERYT DATA SEQUENCE DEVRRVYGVV EMALAERREA LVMELDXXXX XXXXXXXXXX XXXXXXDYPV DATA SEQUENCE WLVGDKLTIA DLAFVPWNNV VDRIGINIKI EFPEVYKWTK HMMRRPAVIK DATA SEQUENCE ALRG 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 100 S HA 0.000 nan 4.470 nan 0.000 0.327 100 S C 0.000 174.567 174.600 -0.055 0.000 1.055 100 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 100 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 101 R N 1.570 122.044 120.500 -0.043 0.000 2.303 101 R HA -0.051 4.289 4.340 -0.001 0.000 0.225 101 R C 1.140 177.403 176.300 -0.061 0.000 1.114 101 R CA 1.402 57.483 56.100 -0.030 0.000 1.007 101 R CB -0.251 30.035 30.300 -0.023 0.000 0.861 101 R HN 0.371 nan 8.270 nan 0.000 0.471 102 I N 0.039 120.518 120.570 -0.150 0.000 3.226 102 I HA -0.030 4.139 4.170 -0.001 0.000 0.277 102 I C 1.673 177.392 176.117 -0.663 0.000 1.243 102 I CA 0.513 61.606 61.300 -0.345 0.000 1.459 102 I CB -1.274 36.567 38.000 -0.265 0.000 1.093 102 I HN 0.043 nan 8.210 nan 0.000 0.453 103 T N 2.171 116.519 114.554 -0.344 0.000 2.474 103 T HA -0.161 4.189 4.350 -0.001 0.000 0.254 103 T C 1.729 176.349 174.700 -0.133 0.000 1.191 103 T CA 1.286 63.238 62.100 -0.246 0.000 1.231 103 T CB -0.174 68.647 68.868 -0.078 0.000 0.865 103 T HN 0.125 nan 8.240 nan 0.000 0.398 104 K N 1.015 121.404 120.400 -0.019 0.000 2.589 104 K HA 0.035 4.354 4.320 -0.001 0.000 0.195 104 K C 1.584 178.228 176.600 0.074 0.000 1.040 104 K CA 0.448 56.758 56.287 0.038 0.000 0.950 104 K CB -0.750 31.764 32.500 0.022 0.000 0.781 104 K HN 0.401 nan 8.250 nan 0.000 0.486 105 F N -0.150 119.757 119.950 -0.073 0.000 2.661 105 F HA 0.012 4.538 4.527 -0.001 0.000 0.298 105 F C 0.808 176.852 175.800 0.405 0.000 1.137 105 F CA 0.648 58.686 58.000 0.064 0.000 1.454 105 F CB 0.163 39.150 39.000 -0.022 0.000 1.103 105 F HN -0.083 nan 8.300 nan 0.000 0.577 106 F N -0.087 119.998 119.950 0.225 0.000 2.850 106 F HA 0.260 4.786 4.527 -0.001 0.000 0.306 106 F C 0.622 176.469 175.800 0.077 0.000 1.162 106 F CA -0.215 57.883 58.000 0.164 0.000 1.327 106 F CB 0.037 39.140 39.000 0.172 0.000 0.953 106 F HN -0.051 nan 8.300 nan 0.000 0.507 107 Q N 1.448 121.365 119.800 0.195 0.000 2.013 107 Q HA 0.077 4.417 4.340 -0.001 0.000 0.233 107 Q C -0.258 175.762 176.000 0.033 0.000 0.834 107 Q CA 0.109 55.971 55.803 0.099 0.000 1.040 107 Q CB 1.265 30.049 28.738 0.077 0.000 1.248 107 Q HN 0.338 nan 8.270 nan 0.000 0.425 108 E N 0.998 121.204 120.200 0.010 0.000 2.287 108 E HA -0.012 4.338 4.350 -0.001 0.000 0.238 108 E C -1.391 175.143 176.600 -0.110 0.000 1.113 108 E CA 0.072 56.443 56.400 -0.049 0.000 0.578 108 E CB 0.267 29.928 29.700 -0.066 0.000 1.006 108 E HN 0.197 nan 8.360 nan 0.000 0.433 109 Q N 1.508 121.263 119.800 -0.075 0.000 2.306 109 Q HA 0.438 4.778 4.340 -0.001 0.000 0.241 109 Q C -2.298 173.556 176.000 -0.242 0.000 0.948 109 Q CA -1.161 54.557 55.803 -0.142 0.000 0.886 109 Q CB 0.887 29.634 28.738 0.014 0.000 1.227 109 Q HN 0.186 nan 8.270 nan 0.000 0.457 110 P HA -0.058 nan 4.420 nan 0.000 0.270 110 P C -0.286 176.877 177.300 -0.228 0.000 1.221 110 P CA 0.285 63.137 63.100 -0.413 0.000 0.788 110 P CB 0.483 31.786 31.700 -0.661 0.000 0.904 111 L N -0.908 120.241 121.223 -0.123 0.000 2.513 111 L HA 0.183 4.523 4.340 -0.001 0.000 0.222 111 L C 0.963 177.821 176.870 -0.020 0.000 1.096 111 L CA 0.675 55.485 54.840 -0.051 0.000 0.857 111 L CB -0.034 42.002 42.059 -0.039 0.000 1.026 111 L HN 0.384 nan 8.230 nan 0.000 0.469 112 E N -1.115 119.072 120.200 -0.022 0.000 2.435 112 E HA 0.568 4.917 4.350 -0.001 0.000 0.272 112 E C -0.400 176.211 176.600 0.019 0.000 1.031 112 E CA 0.227 56.624 56.400 -0.004 0.000 0.872 112 E CB 1.544 31.257 29.700 0.022 0.000 1.588 112 E HN 0.018 nan 8.360 nan 0.000 0.460 113 G N -0.422 108.360 108.800 -0.030 0.000 2.725 113 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.220 113 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.220 113 G C -1.371 173.414 174.900 -0.191 0.000 1.357 113 G CA -0.231 44.911 45.100 0.070 0.000 0.866 113 G HN 0.273 nan 8.290 nan 0.000 0.548 114 Y N -1.265 119.227 120.300 0.320 0.000 2.609 114 Y HA 0.736 5.285 4.550 -0.001 0.000 0.342 114 Y C 0.581 176.629 175.900 0.247 0.000 1.058 114 Y CA -0.464 57.730 58.100 0.156 0.000 1.055 114 Y CB 2.479 40.972 38.460 0.055 0.000 1.292 114 Y HN 0.634 nan 8.280 nan 0.000 0.476 115 T N 2.926 117.620 114.554 0.234 0.000 2.890 115 T HA 0.421 4.771 4.350 -0.001 0.000 0.295 115 T C -1.531 173.164 174.700 -0.009 0.000 0.993 115 T CA -0.438 61.775 62.100 0.189 0.000 0.979 115 T CB 0.668 69.720 68.868 0.307 0.000 0.967 115 T HN 0.413 nan 8.240 nan 0.000 0.441 116 L N 3.986 125.176 121.223 -0.055 0.000 2.307 116 L HA 0.700 5.039 4.340 -0.001 0.000 0.282 116 L C -1.406 175.274 176.870 -0.318 0.000 1.051 116 L CA -0.402 54.377 54.840 -0.100 0.000 0.804 116 L CB 0.400 42.425 42.059 -0.056 0.000 1.197 116 L HN 0.546 nan 8.230 nan 0.000 0.431 117 F N 4.371 124.333 119.950 0.021 0.000 2.332 117 F HA 0.579 5.106 4.527 -0.001 0.000 0.368 117 F C 0.527 176.313 175.800 -0.023 0.000 1.110 117 F CA 0.056 58.058 58.000 0.005 0.000 1.087 117 F CB 1.584 40.730 39.000 0.242 0.000 1.235 117 F HN 0.603 nan 8.300 nan 0.000 0.470 118 S N 2.421 118.111 115.700 -0.017 0.000 2.851 118 S HA 0.614 5.083 4.470 -0.001 0.000 0.313 118 S C -1.846 172.810 174.600 0.093 0.000 1.163 118 S CA -0.506 57.703 58.200 0.014 0.000 0.850 118 S CB 1.361 64.512 63.200 -0.082 0.000 1.245 118 S HN 0.718 nan 8.310 nan 0.000 0.558 119 H N -0.024 119.048 119.070 0.005 0.000 2.851 119 H HA 0.553 5.109 4.556 -0.001 0.000 0.372 119 H C 0.747 176.006 175.328 -0.115 0.000 1.158 119 H CA -0.691 55.273 56.048 -0.140 0.000 1.159 119 H CB 1.036 30.455 29.762 -0.573 0.000 1.757 119 H HN 0.435 nan 8.280 nan 0.000 0.546 120 R N 2.048 122.110 120.500 -0.730 0.000 2.355 120 R HA -0.036 4.303 4.340 -0.001 0.000 0.219 120 R C 0.192 176.342 176.300 -0.250 0.000 1.107 120 R CA 1.213 56.959 56.100 -0.590 0.000 1.021 120 R CB -0.160 29.717 30.300 -0.705 0.000 0.852 120 R HN 0.548 nan 8.270 nan 0.000 0.475 121 S N -0.946 114.737 115.700 -0.029 0.000 2.651 121 S HA 0.215 4.685 4.470 -0.001 0.000 0.259 121 S C 0.361 174.852 174.600 -0.183 0.000 1.073 121 S CA -0.132 58.080 58.200 0.020 0.000 1.090 121 S CB 0.944 64.230 63.200 0.142 0.000 1.042 121 S HN 0.311 nan 8.310 nan 0.000 0.581 122 A N 3.592 126.299 122.820 -0.188 0.000 2.512 122 A HA 0.264 4.584 4.320 -0.001 0.000 0.278 122 A C -1.397 175.881 177.584 -0.510 0.000 1.128 122 A CA -0.726 51.166 52.037 -0.241 0.000 0.818 122 A CB -0.324 18.651 19.000 -0.042 0.000 1.044 122 A HN 0.149 nan 8.150 nan 0.000 0.526 123 P HA -0.160 nan 4.420 nan 0.000 0.216 123 P C 1.106 178.189 177.300 -0.363 0.000 1.150 123 P CA 1.230 63.962 63.100 -0.614 0.000 0.843 123 P CB 0.128 30.841 31.700 -1.646 0.000 0.787 124 N N -0.784 117.809 118.700 -0.178 0.000 2.309 124 N HA -0.066 4.674 4.740 -0.001 0.000 0.182 124 N C 1.928 177.448 175.510 0.017 0.000 1.018 124 N CA 1.492 54.587 53.050 0.075 0.000 0.876 124 N CB -0.903 37.714 38.487 0.217 0.000 0.972 124 N HN 0.196 nan 8.380 nan 0.000 0.434 125 G N -0.207 108.545 108.800 -0.082 0.000 2.403 125 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.216 125 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.216 125 G C 1.374 176.273 174.900 -0.003 0.000 1.154 125 G CA -0.013 45.044 45.100 -0.071 0.000 0.784 125 G HN 0.270 nan 8.290 nan 0.000 0.538 126 F N 0.720 120.667 119.950 -0.006 0.000 2.293 126 F HA 0.030 4.556 4.527 -0.001 0.000 0.300 126 F C 2.768 178.544 175.800 -0.039 0.000 1.086 126 F CA 0.774 58.762 58.000 -0.020 0.000 1.375 126 F CB 0.079 39.045 39.000 -0.057 0.000 1.045 126 F HN 0.057 nan 8.300 nan 0.000 0.516 127 K N 0.238 120.722 120.400 0.140 0.000 2.063 127 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 127 K C 1.850 178.459 176.600 0.015 0.000 1.048 127 K CA 1.407 57.735 56.287 0.068 0.000 0.928 127 K CB -0.292 32.248 32.500 0.066 0.000 0.713 127 K HN 0.076 nan 8.250 nan 0.000 0.442 128 V N 0.566 120.477 119.914 -0.005 0.000 2.591 128 V HA -0.158 3.962 4.120 -0.001 0.000 0.249 128 V C 2.138 178.141 176.094 -0.153 0.000 1.053 128 V CA 1.647 63.896 62.300 -0.085 0.000 1.068 128 V CB -0.326 31.443 31.823 -0.089 0.000 0.689 128 V HN 0.355 nan 8.190 nan 0.000 0.462 129 A N 0.585 123.366 122.820 -0.065 0.000 1.851 129 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 129 A C 2.173 179.722 177.584 -0.059 0.000 1.195 129 A CA 2.108 54.101 52.037 -0.074 0.000 0.622 129 A CB -0.621 18.487 19.000 0.180 0.000 0.831 129 A HN 0.444 nan 8.150 nan 0.000 0.444 130 I N -0.329 120.240 120.570 -0.001 0.000 2.113 130 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 130 I C 2.410 178.490 176.117 -0.061 0.000 1.064 130 I CA 1.750 63.036 61.300 -0.022 0.000 1.320 130 I CB -0.501 37.485 38.000 -0.023 0.000 1.028 130 I HN 0.189 nan 8.210 nan 0.000 0.406 131 V N 0.334 120.199 119.914 -0.082 0.000 2.287 131 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 131 V C 2.390 178.418 176.094 -0.111 0.000 1.053 131 V CA 1.543 63.781 62.300 -0.103 0.000 1.027 131 V CB -0.584 31.177 31.823 -0.104 0.000 0.646 131 V HN 0.309 nan 8.190 nan 0.000 0.447 132 L N 0.035 121.158 121.223 -0.166 0.000 2.042 132 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 132 L C 2.570 179.432 176.870 -0.013 0.000 1.076 132 L CA 2.030 56.763 54.840 -0.178 0.000 0.749 132 L CB -0.864 40.807 42.059 -0.646 0.000 0.893 132 L HN 0.297 nan 8.230 nan 0.000 0.432 133 S N -1.241 114.473 115.700 0.024 0.000 2.371 133 S HA -0.158 4.311 4.470 -0.001 0.000 0.224 133 S C 1.847 176.433 174.600 -0.023 0.000 1.029 133 S CA 0.935 59.199 58.200 0.106 0.000 0.978 133 S CB -0.080 63.197 63.200 0.128 0.000 0.833 133 S HN 0.390 nan 8.310 nan 0.000 0.466 134 E N 1.256 121.410 120.200 -0.077 0.000 2.160 134 E HA -0.027 4.323 4.350 -0.001 0.000 0.195 134 E C 1.368 177.825 176.600 -0.238 0.000 0.991 134 E CA 0.837 57.155 56.400 -0.138 0.000 0.810 134 E CB -0.156 29.456 29.700 -0.147 0.000 0.742 134 E HN 0.438 nan 8.360 nan 0.000 0.466 135 L N -1.482 119.566 121.223 -0.293 0.000 2.592 135 L HA 0.262 4.602 4.340 -0.001 0.000 0.227 135 L C 1.334 177.838 176.870 -0.610 0.000 1.127 135 L CA 0.289 54.792 54.840 -0.562 0.000 0.884 135 L CB 0.066 41.800 42.059 -0.540 0.000 1.065 135 L HN 0.340 nan 8.230 nan 0.000 0.457 136 G N 0.054 108.644 108.800 -0.351 0.000 2.148 136 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 136 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 136 G C 0.177 174.844 174.900 -0.388 0.000 0.981 136 G CA -0.247 44.671 45.100 -0.304 0.000 0.670 136 G HN 0.253 nan 8.290 nan 0.000 0.528 137 F N 1.566 121.469 119.950 -0.078 0.000 2.429 137 F HA 0.430 4.957 4.527 -0.001 0.000 0.348 137 F C 1.298 177.135 175.800 0.063 0.000 1.109 137 F CA -0.708 57.276 58.000 -0.026 0.000 1.232 137 F CB 0.647 39.627 39.000 -0.034 0.000 1.157 137 F HN 0.079 nan 8.300 nan 0.000 0.564 138 H N 3.171 122.559 119.070 0.530 0.000 2.527 138 H HA 0.262 4.818 4.556 -0.001 0.000 0.321 138 H C -0.942 174.665 175.328 0.465 0.000 1.087 138 H CA -0.359 55.896 56.048 0.346 0.000 1.337 138 H CB 0.755 30.643 29.762 0.210 0.000 1.440 138 H HN 0.664 nan 8.280 nan 0.000 0.490 139 Y N 0.153 120.643 120.300 0.318 0.000 2.519 139 Y HA 0.346 4.895 4.550 -0.001 0.000 0.336 139 Y C -0.741 175.255 175.900 0.160 0.000 1.089 139 Y CA -1.261 56.995 58.100 0.259 0.000 1.025 139 Y CB 0.945 39.533 38.460 0.214 0.000 1.318 139 Y HN 0.325 nan 8.280 nan 0.000 0.452 140 N N 1.248 120.083 118.700 0.225 0.000 2.408 140 N HA 0.479 5.218 4.740 -0.001 0.000 0.260 140 N C -0.951 174.611 175.510 0.085 0.000 1.242 140 N CA -0.085 53.029 53.050 0.107 0.000 0.959 140 N CB 1.448 40.048 38.487 0.189 0.000 1.201 140 N HN 0.767 nan 8.380 nan 0.000 0.511 141 T N 0.960 115.470 114.554 -0.072 0.000 3.031 141 T HA 0.414 4.763 4.350 -0.001 0.000 0.305 141 T C -0.046 174.359 174.700 -0.491 0.000 0.985 141 T CA -0.433 61.494 62.100 -0.288 0.000 1.008 141 T CB 0.613 69.292 68.868 -0.315 0.000 1.005 141 T HN 0.245 nan 8.240 nan 0.000 0.444 142 I N 3.961 124.170 120.570 -0.602 0.000 2.307 142 I HA 0.381 4.551 4.170 -0.001 0.000 0.289 142 I C -0.689 175.142 176.117 -0.478 0.000 1.021 142 I CA -0.655 60.332 61.300 -0.522 0.000 1.224 142 I CB 0.668 38.265 38.000 -0.673 0.000 1.376 142 I HN 0.544 nan 8.210 nan 0.000 0.470 143 F N 6.717 126.580 119.950 -0.144 0.000 2.411 143 F HA 0.389 4.916 4.527 -0.001 0.000 0.355 143 F C 0.392 176.080 175.800 -0.187 0.000 1.117 143 F CA -0.465 57.432 58.000 -0.172 0.000 1.139 143 F CB 0.709 39.578 39.000 -0.217 0.000 1.120 143 F HN 0.194 nan 8.300 nan 0.000 0.493 144 L N 2.250 123.455 121.223 -0.030 0.000 2.421 144 L HA 0.352 4.692 4.340 -0.001 0.000 0.263 144 L C -0.445 176.330 176.870 -0.158 0.000 1.122 144 L CA -0.635 54.154 54.840 -0.086 0.000 0.804 144 L CB 1.102 43.096 42.059 -0.108 0.000 1.150 144 L HN 0.494 nan 8.230 nan 0.000 0.457 145 D N -0.277 120.062 120.400 -0.102 0.000 2.441 145 D HA 0.269 4.908 4.640 -0.001 0.000 0.231 145 D C 0.716 177.021 176.300 0.010 0.000 1.073 145 D CA -0.320 53.613 54.000 -0.112 0.000 0.850 145 D CB 0.662 41.423 40.800 -0.065 0.000 1.062 145 D HN 0.300 nan 8.370 nan 0.000 0.524 146 F N 1.959 121.851 119.950 -0.097 0.000 2.069 146 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 146 F C 2.007 177.776 175.800 -0.051 0.000 1.113 146 F CA 0.656 58.467 58.000 -0.315 0.000 1.214 146 F CB -0.287 38.411 39.000 -0.503 0.000 0.978 146 F HN 0.453 nan 8.300 nan 0.000 0.474 147 N N 0.830 119.621 118.700 0.152 0.000 2.094 147 N HA -0.188 4.552 4.740 -0.001 0.000 0.191 147 N C 1.524 177.087 175.510 0.089 0.000 1.023 147 N CA 1.011 54.120 53.050 0.098 0.000 0.857 147 N CB -0.305 38.215 38.487 0.055 0.000 1.013 147 N HN 0.252 nan 8.380 nan 0.000 0.426 148 L N 0.026 121.296 121.223 0.078 0.000 2.610 148 L HA 0.110 4.449 4.340 -0.001 0.000 0.232 148 L C 1.354 178.279 176.870 0.091 0.000 1.149 148 L CA 0.110 54.986 54.840 0.061 0.000 0.872 148 L CB -0.484 41.596 42.059 0.034 0.000 0.992 148 L HN 0.301 nan 8.230 nan 0.000 0.447 149 G N 0.328 109.229 108.800 0.168 0.000 2.155 149 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.257 149 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.257 149 G C 0.745 175.777 174.900 0.220 0.000 0.983 149 G CA 0.676 45.905 45.100 0.215 0.000 0.676 149 G HN 0.527 nan 8.290 nan 0.000 0.528 150 E N -0.052 120.268 120.200 0.201 0.000 2.233 150 E HA -0.228 4.121 4.350 -0.001 0.000 0.199 150 E C 1.915 178.569 176.600 0.092 0.000 1.004 150 E CA 1.307 57.770 56.400 0.104 0.000 0.819 150 E CB -0.271 29.448 29.700 0.033 0.000 0.738 150 E HN 0.940 nan 8.360 nan 0.000 0.478 151 H N -0.206 118.849 119.070 -0.024 0.000 2.543 151 H HA 0.192 4.748 4.556 -0.001 0.000 0.269 151 H C 1.054 176.448 175.328 0.110 0.000 1.005 151 H CA 0.314 56.325 56.048 -0.062 0.000 1.146 151 H CB -0.005 29.780 29.762 0.038 0.000 1.353 151 H HN 0.093 nan 8.280 nan 0.000 0.595 152 R N -0.064 120.349 120.500 -0.145 0.000 2.419 152 R HA 0.416 4.756 4.340 -0.001 0.000 0.235 152 R C 0.613 176.886 176.300 -0.046 0.000 0.899 152 R CA 0.292 56.278 56.100 -0.190 0.000 1.048 152 R CB 0.944 31.064 30.300 -0.299 0.000 1.182 152 R HN 0.196 nan 8.270 nan 0.000 0.544 153 A N 2.302 125.134 122.820 0.019 0.000 2.445 153 A HA 0.222 4.541 4.320 -0.001 0.000 0.242 153 A C -1.670 175.944 177.584 0.050 0.000 1.075 153 A CA -1.109 50.945 52.037 0.029 0.000 0.777 153 A CB 0.194 19.215 19.000 0.035 0.000 1.013 153 A HN -0.089 nan 8.150 nan 0.000 0.493 154 P HA -0.285 nan 4.420 nan 0.000 0.214 154 P C 1.366 178.700 177.300 0.056 0.000 1.172 154 P CA 2.000 65.111 63.100 0.019 0.000 0.925 154 P CB -0.011 31.697 31.700 0.014 0.000 0.793 155 E N -1.011 119.253 120.200 0.106 0.000 2.187 155 E HA -0.243 4.107 4.350 -0.001 0.000 0.199 155 E C 1.998 178.782 176.600 0.306 0.000 1.004 155 E CA 1.441 57.979 56.400 0.229 0.000 0.813 155 E CB -1.405 28.399 29.700 0.174 0.000 0.736 155 E HN 0.326 nan 8.360 nan 0.000 0.468 156 F N 2.303 122.264 119.950 0.019 0.000 2.317 156 F HA 0.006 4.533 4.527 -0.001 0.000 0.293 156 F C 2.260 177.953 175.800 -0.178 0.000 1.085 156 F CA 1.153 59.088 58.000 -0.108 0.000 1.390 156 F CB 0.013 38.915 39.000 -0.162 0.000 1.077 156 F HN -0.061 nan 8.300 nan 0.000 0.517 157 V N -1.078 118.708 119.914 -0.213 0.000 3.444 157 V HA -0.045 4.074 4.120 -0.001 0.000 0.271 157 V C 1.576 177.443 176.094 -0.378 0.000 1.188 157 V CA 1.904 63.978 62.300 -0.378 0.000 1.168 157 V CB -1.130 30.565 31.823 -0.214 0.000 0.810 157 V HN 0.308 nan 8.190 nan 0.000 0.500 158 S N -0.275 115.255 115.700 -0.282 0.000 2.496 158 S HA 0.102 4.572 4.470 -0.001 0.000 0.224 158 S C 1.662 176.075 174.600 -0.311 0.000 0.996 158 S CA 1.183 59.250 58.200 -0.221 0.000 0.927 158 S CB 0.661 63.805 63.200 -0.093 0.000 0.774 158 S HN 0.550 nan 8.310 nan 0.000 0.524 159 V N 1.333 120.964 119.914 -0.473 0.000 2.672 159 V HA 0.177 4.296 4.120 -0.001 0.000 0.242 159 V C 0.687 176.404 176.094 -0.628 0.000 1.059 159 V CA 0.636 62.625 62.300 -0.518 0.000 1.081 159 V CB -0.217 31.219 31.823 -0.645 0.000 0.752 159 V HN 0.493 nan 8.190 nan 0.000 0.472 160 N N 0.696 118.836 118.700 -0.933 0.000 2.609 160 N HA 0.205 4.945 4.740 -0.001 0.000 0.268 160 N C -2.038 172.927 175.510 -0.908 0.000 1.106 160 N CA -1.374 51.075 53.050 -1.003 0.000 0.823 160 N CB 2.270 40.286 38.487 -0.785 0.000 1.263 160 N HN -0.024 nan 8.380 nan 0.000 0.533 161 P HA -0.216 nan 4.420 nan 0.000 0.217 161 P C 0.680 177.654 177.300 -0.543 0.000 1.148 161 P CA 1.310 64.023 63.100 -0.645 0.000 0.828 161 P CB 0.159 31.490 31.700 -0.615 0.000 0.783 162 N N 0.100 118.388 118.700 -0.687 0.000 2.309 162 N HA -0.079 4.661 4.740 -0.001 0.000 0.182 162 N C 0.433 175.806 175.510 -0.228 0.000 1.018 162 N CA 0.922 53.750 53.050 -0.371 0.000 0.876 162 N CB -0.232 38.103 38.487 -0.254 0.000 0.972 162 N HN -0.051 nan 8.380 nan 0.000 0.434 163 A N 0.213 122.886 122.820 -0.244 0.000 2.876 163 A HA -0.159 4.161 4.320 -0.001 0.000 0.287 163 A C -0.334 177.322 177.584 0.120 0.000 1.455 163 A CA 0.797 52.806 52.037 -0.047 0.000 0.744 163 A CB -1.420 17.506 19.000 -0.123 0.000 1.041 163 A HN 0.406 nan 8.150 nan 0.000 0.500 164 R N -1.376 119.235 120.500 0.186 0.000 2.869 164 R HA 0.780 5.119 4.340 -0.001 0.000 0.263 164 R C -0.091 176.400 176.300 0.318 0.000 1.066 164 R CA 0.030 56.249 56.100 0.198 0.000 0.960 164 R CB 1.636 31.986 30.300 0.084 0.000 1.221 164 R HN 1.094 nan 8.270 nan 0.000 0.474 165 V N -1.042 119.028 119.914 0.259 0.000 2.815 165 V HA 0.708 4.827 4.120 -0.001 0.000 0.314 165 V C -2.219 173.998 176.094 0.206 0.000 1.064 165 V CA -1.996 60.484 62.300 0.300 0.000 0.952 165 V CB 1.894 33.904 31.823 0.311 0.000 1.020 165 V HN 0.626 nan 8.190 nan 0.000 0.439 166 P HA 0.688 nan 4.420 nan 0.000 0.277 166 P C -0.748 176.716 177.300 0.275 0.000 1.271 166 P CA -0.372 62.859 63.100 0.217 0.000 0.795 166 P CB 1.632 33.406 31.700 0.123 0.000 1.101 167 A N 0.235 123.252 122.820 0.328 0.000 2.513 167 A HA 0.566 4.885 4.320 -0.001 0.000 0.296 167 A C -1.903 175.898 177.584 0.361 0.000 1.052 167 A CA -0.468 51.757 52.037 0.312 0.000 0.714 167 A CB 0.979 20.131 19.000 0.254 0.000 1.279 167 A HN 0.462 nan 8.150 nan 0.000 0.397 168 L N 3.767 125.119 121.223 0.214 0.000 2.372 168 L HA 0.627 4.967 4.340 -0.001 0.000 0.274 168 L C -1.108 175.829 176.870 0.111 0.000 0.988 168 L CA -0.454 54.486 54.840 0.166 0.000 0.833 168 L CB 1.303 43.394 42.059 0.055 0.000 1.236 168 L HN 0.597 nan 8.230 nan 0.000 0.410 169 I N 3.814 124.449 120.570 0.108 0.000 2.396 169 I HA 0.190 4.359 4.170 -0.001 0.000 0.289 169 I C 0.146 176.126 176.117 -0.228 0.000 1.056 169 I CA -0.045 61.214 61.300 -0.069 0.000 1.365 169 I CB 0.840 38.764 38.000 -0.127 0.000 1.407 169 I HN 0.597 nan 8.210 nan 0.000 0.509 170 D N 6.746 127.050 120.400 -0.161 0.000 2.500 170 D HA 0.071 4.711 4.640 -0.001 0.000 0.219 170 D C 1.360 177.499 176.300 -0.269 0.000 1.137 170 D CA -0.325 53.571 54.000 -0.173 0.000 0.946 170 D CB 0.348 41.187 40.800 0.066 0.000 1.022 170 D HN 0.326 nan 8.370 nan 0.000 0.518 171 H N 2.235 121.192 119.070 -0.188 0.000 2.357 171 H HA -0.164 4.392 4.556 -0.001 0.000 0.296 171 H C 1.892 177.140 175.328 -0.134 0.000 1.108 171 H CA 1.601 57.569 56.048 -0.133 0.000 1.273 171 H CB -0.359 29.331 29.762 -0.120 0.000 1.367 171 H HN 0.534 nan 8.280 nan 0.000 0.498 172 G N 0.780 109.522 108.800 -0.097 0.000 2.421 172 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 172 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 172 G C 1.304 176.186 174.900 -0.029 0.000 1.171 172 G CA 0.465 45.527 45.100 -0.063 0.000 0.775 172 G HN 0.297 nan 8.290 nan 0.000 0.543 173 M N 1.598 121.179 119.600 -0.032 0.000 3.484 173 M HA 0.135 4.615 4.480 -0.001 0.000 0.196 173 M C 0.354 176.652 176.300 -0.003 0.000 1.359 173 M CA 0.086 55.389 55.300 0.004 0.000 1.510 173 M CB -0.155 32.473 32.600 0.047 0.000 1.284 173 M HN 0.137 nan 8.290 nan 0.000 0.463 174 D N 2.478 122.878 120.400 -0.001 0.000 2.689 174 D HA -0.259 4.380 4.640 -0.001 0.000 0.237 174 D C -0.374 175.925 176.300 -0.001 0.000 1.148 174 D CA 0.811 54.813 54.000 0.004 0.000 0.656 174 D CB -1.383 39.417 40.800 0.001 0.000 1.050 174 D HN 0.831 nan 8.370 nan 0.000 0.426 175 N N -1.567 117.136 118.700 0.004 0.000 2.740 175 N HA -0.271 4.469 4.740 -0.001 0.000 0.248 175 N C 0.207 175.681 175.510 -0.060 0.000 1.062 175 N CA 0.432 53.473 53.050 -0.015 0.000 0.704 175 N CB -0.732 37.773 38.487 0.030 0.000 0.968 175 N HN 0.409 nan 8.380 nan 0.000 0.547 176 L N 0.884 122.068 121.223 -0.066 0.000 2.485 176 L HA 0.125 4.465 4.340 -0.001 0.000 0.275 176 L C 0.084 176.898 176.870 -0.092 0.000 1.207 176 L CA 0.842 55.635 54.840 -0.078 0.000 0.855 176 L CB 1.090 43.095 42.059 -0.090 0.000 1.114 176 L HN 0.020 nan 8.230 nan 0.000 0.485 177 S N 5.514 121.172 115.700 -0.071 0.000 2.456 177 S HA 0.698 5.167 4.470 -0.001 0.000 0.316 177 S C -0.619 173.980 174.600 -0.003 0.000 1.089 177 S CA -0.353 57.830 58.200 -0.029 0.000 1.101 177 S CB 0.779 63.963 63.200 -0.027 0.000 0.995 177 S HN 0.430 nan 8.310 nan 0.000 0.468 178 I N 3.418 123.971 120.570 -0.029 0.000 2.509 178 I HA 0.470 4.640 4.170 -0.001 0.000 0.293 178 I C 0.575 176.718 176.117 0.044 0.000 1.020 178 I CA -0.542 60.687 61.300 -0.119 0.000 1.088 178 I CB 1.291 39.131 38.000 -0.266 0.000 1.267 178 I HN 0.798 nan 8.210 nan 0.000 0.430 179 W N 2.022 123.258 121.300 -0.108 0.000 3.178 179 W HA 0.371 5.031 4.660 -0.001 0.000 0.241 179 W C 0.142 176.631 176.519 -0.050 0.000 1.122 179 W CA -0.022 57.274 57.345 -0.082 0.000 1.595 179 W CB -0.391 28.997 29.460 -0.121 0.000 0.918 179 W HN 0.289 nan 8.180 nan 0.000 0.700 180 E N 2.571 122.676 120.200 -0.158 0.000 2.344 180 E HA 0.008 4.358 4.350 -0.001 0.000 0.270 180 E C 1.598 178.145 176.600 -0.088 0.000 1.021 180 E CA 0.630 56.977 56.400 -0.088 0.000 0.887 180 E CB 1.996 31.555 29.700 -0.234 0.000 0.997 180 E HN 0.087 nan 8.360 nan 0.000 0.429 181 S N 2.890 118.578 115.700 -0.020 0.000 2.381 181 S HA -0.232 4.237 4.470 -0.001 0.000 0.230 181 S C 1.882 176.425 174.600 -0.096 0.000 1.052 181 S CA 1.662 59.845 58.200 -0.028 0.000 1.068 181 S CB -0.548 62.665 63.200 0.023 0.000 0.918 181 S HN 0.630 nan 8.310 nan 0.000 0.448 182 G N 1.301 110.011 108.800 -0.151 0.000 2.418 182 G HA2 0.071 4.031 3.960 -0.001 0.000 0.217 182 G HA3 0.071 4.031 3.960 -0.001 0.000 0.217 182 G C 1.750 176.508 174.900 -0.237 0.000 1.158 182 G CA 1.063 46.022 45.100 -0.236 0.000 0.771 182 G HN 0.908 nan 8.290 nan 0.000 0.545 183 A N 0.752 123.427 122.820 -0.242 0.000 1.902 183 A HA 0.054 4.374 4.320 -0.001 0.000 0.217 183 A C 2.394 179.876 177.584 -0.169 0.000 1.181 183 A CA 1.284 53.180 52.037 -0.234 0.000 0.623 183 A CB -0.331 18.466 19.000 -0.339 0.000 0.818 183 A HN 0.392 nan 8.150 nan 0.000 0.443 184 I N -0.216 120.267 120.570 -0.145 0.000 2.315 184 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 184 I C 2.315 178.374 176.117 -0.096 0.000 1.117 184 I CA 0.916 62.157 61.300 -0.098 0.000 1.404 184 I CB -0.359 37.594 38.000 -0.077 0.000 1.071 184 I HN 0.295 nan 8.210 nan 0.000 0.419 185 L N 0.252 121.399 121.223 -0.126 0.000 2.017 185 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 185 L C 2.556 179.295 176.870 -0.218 0.000 1.073 185 L CA 1.432 56.181 54.840 -0.150 0.000 0.745 185 L CB -0.654 41.327 42.059 -0.129 0.000 0.894 185 L HN 0.271 nan 8.230 nan 0.000 0.432 186 L N -0.901 120.179 121.223 -0.239 0.000 2.191 186 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 186 L C 2.708 179.416 176.870 -0.270 0.000 1.103 186 L CA 1.019 55.648 54.840 -0.351 0.000 0.769 186 L CB -0.788 41.121 42.059 -0.251 0.000 0.908 186 L HN 0.430 nan 8.230 nan 0.000 0.438 187 H N 0.590 119.519 119.070 -0.235 0.000 2.363 187 H HA -0.096 4.460 4.556 -0.001 0.000 0.301 187 H C 2.275 177.497 175.328 -0.175 0.000 1.074 187 H CA 1.335 57.276 56.048 -0.179 0.000 1.354 187 H CB 0.273 29.944 29.762 -0.152 0.000 1.397 187 H HN 0.281 nan 8.280 nan 0.000 0.516 188 L N 0.889 121.962 121.223 -0.250 0.000 2.027 188 L HA -0.150 4.190 4.340 -0.001 0.000 0.206 188 L C 3.044 179.844 176.870 -0.117 0.000 1.074 188 L CA 1.289 55.974 54.840 -0.257 0.000 0.745 188 L CB -0.507 41.438 42.059 -0.190 0.000 0.898 188 L HN 0.199 nan 8.230 nan 0.000 0.433 189 V N -2.874 116.912 119.914 -0.215 0.000 2.490 189 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 189 V C 1.999 177.983 176.094 -0.184 0.000 1.061 189 V CA 2.056 64.228 62.300 -0.213 0.000 1.064 189 V CB -0.913 30.626 31.823 -0.473 0.000 0.670 189 V HN 0.368 nan 8.190 nan 0.000 0.461 190 N N 1.167 119.684 118.700 -0.305 0.000 2.080 190 N HA -0.136 4.604 4.740 -0.001 0.000 0.189 190 N C 1.752 177.285 175.510 0.038 0.000 1.036 190 N CA 1.751 54.743 53.050 -0.097 0.000 0.846 190 N CB -0.420 37.991 38.487 -0.127 0.000 1.015 190 N HN 0.560 nan 8.380 nan 0.000 0.423 191 K N -0.299 120.041 120.400 -0.100 0.000 2.103 191 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 191 K C 1.950 178.657 176.600 0.179 0.000 1.048 191 K CA 1.257 57.509 56.287 -0.057 0.000 0.930 191 K CB -0.571 31.755 32.500 -0.290 0.000 0.716 191 K HN 0.337 nan 8.250 nan 0.000 0.444 192 Y N -0.808 119.603 120.300 0.184 0.000 2.220 192 Y HA -0.165 4.385 4.550 -0.001 0.000 0.291 192 Y C 1.996 178.015 175.900 0.199 0.000 1.129 192 Y CA 1.631 59.870 58.100 0.233 0.000 1.161 192 Y CB -0.335 38.231 38.460 0.177 0.000 0.997 192 Y HN 0.218 nan 8.280 nan 0.000 0.522 193 Y N 1.377 121.809 120.300 0.221 0.000 2.274 193 Y HA -0.180 4.369 4.550 -0.001 0.000 0.290 193 Y C 2.396 178.331 175.900 0.057 0.000 1.145 193 Y CA 1.978 60.180 58.100 0.171 0.000 1.203 193 Y CB -0.451 38.191 38.460 0.304 0.000 0.984 193 Y HN 0.144 nan 8.280 nan 0.000 0.533 194 K N 0.087 120.482 120.400 -0.009 0.000 2.103 194 K HA -0.137 4.183 4.320 -0.001 0.000 0.204 194 K C 1.803 178.324 176.600 -0.132 0.000 1.052 194 K CA 1.738 57.957 56.287 -0.114 0.000 0.945 194 K CB -0.059 32.430 32.500 -0.018 0.000 0.722 194 K HN 0.415 nan 8.250 nan 0.000 0.443 195 E N -0.938 119.198 120.200 -0.106 0.000 2.170 195 E HA -0.050 4.299 4.350 -0.001 0.000 0.191 195 E C 1.527 178.001 176.600 -0.211 0.000 0.981 195 E CA 1.061 57.388 56.400 -0.120 0.000 0.830 195 E CB 0.394 30.059 29.700 -0.058 0.000 0.775 195 E HN 0.225 nan 8.360 nan 0.000 0.470 196 T N -1.422 112.931 114.554 -0.335 0.000 3.004 196 T HA 0.130 4.480 4.350 -0.001 0.000 0.243 196 T C 1.332 175.913 174.700 -0.198 0.000 1.020 196 T CA 0.929 62.812 62.100 -0.361 0.000 1.145 196 T CB 0.461 68.871 68.868 -0.762 0.000 0.876 196 T HN 0.386 nan 8.240 nan 0.000 0.449 197 G N 1.981 110.665 108.800 -0.194 0.000 2.176 197 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.232 197 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.232 197 G C 0.051 175.023 174.900 0.119 0.000 0.986 197 G CA 0.076 45.081 45.100 -0.158 0.000 0.643 197 G HN 0.612 nan 8.290 nan 0.000 0.522 198 N N 0.997 119.839 118.700 0.237 0.000 2.483 198 N HA 0.461 5.200 4.740 -0.001 0.000 0.267 198 N C -2.568 173.245 175.510 0.506 0.000 0.998 198 N CA -1.903 51.353 53.050 0.344 0.000 0.918 198 N CB 2.097 40.735 38.487 0.251 0.000 1.215 198 N HN -0.010 nan 8.380 nan 0.000 0.500 199 P HA 0.002 nan 4.420 nan 0.000 0.235 199 P C -0.094 177.321 177.300 0.192 0.000 1.720 199 P CA 0.057 63.261 63.100 0.174 0.000 1.003 199 P CB -0.117 31.438 31.700 -0.241 0.000 1.968 200 L N 3.122 124.493 121.223 0.246 0.000 2.462 200 L HA 0.028 4.367 4.340 -0.001 0.000 0.272 200 L C 1.517 178.385 176.870 -0.003 0.000 1.166 200 L CA 0.082 54.942 54.840 0.033 0.000 0.880 200 L CB -0.064 41.872 42.059 -0.205 0.000 1.142 200 L HN 0.302 nan 8.230 nan 0.000 0.473 201 L N 3.418 124.621 121.223 -0.032 0.000 5.051 201 L HA -0.317 4.022 4.340 -0.001 0.000 0.432 201 L C 0.374 177.340 176.870 0.161 0.000 1.055 201 L CA 0.991 55.818 54.840 -0.022 0.000 1.095 201 L CB -1.611 40.398 42.059 -0.084 0.000 1.957 201 L HN 0.748 nan 8.230 nan 0.000 0.727 202 W N -0.581 120.668 121.300 -0.086 0.000 3.846 202 W HA 0.598 5.257 4.660 -0.001 0.000 0.453 202 W C -0.246 176.210 176.519 -0.105 0.000 1.244 202 W CA 0.106 57.404 57.345 -0.078 0.000 0.870 202 W CB 1.772 31.185 29.460 -0.077 0.000 2.310 202 W HN -0.191 nan 8.180 nan 0.000 0.658 203 S N 0.529 115.807 115.700 -0.702 0.000 2.535 203 S HA 0.112 4.582 4.470 -0.001 0.000 0.272 203 S C -0.452 173.583 174.600 -0.942 0.000 1.149 203 S CA -0.360 57.420 58.200 -0.700 0.000 0.888 203 S CB 1.188 64.034 63.200 -0.589 0.000 1.110 203 S HN 0.465 nan 8.310 nan 0.000 0.463 204 D N 1.874 121.916 120.400 -0.597 0.000 2.339 204 D HA 0.156 4.795 4.640 -0.001 0.000 0.217 204 D C 0.085 176.220 176.300 -0.275 0.000 1.050 204 D CA 0.021 53.714 54.000 -0.512 0.000 0.856 204 D CB -0.074 40.601 40.800 -0.208 0.000 0.922 204 D HN 0.450 nan 8.370 nan 0.000 0.518 205 D N -0.250 119.967 120.400 -0.306 0.000 2.168 205 D HA 0.145 4.785 4.640 -0.001 0.000 0.246 205 D C 0.893 177.054 176.300 -0.232 0.000 1.050 205 D CA -0.760 53.122 54.000 -0.198 0.000 0.857 205 D CB 1.484 42.193 40.800 -0.153 0.000 1.169 205 D HN -0.128 nan 8.370 nan 0.000 0.453 206 L N 4.385 125.525 121.223 -0.139 0.000 2.056 206 L HA 0.081 4.420 4.340 -0.001 0.000 0.207 206 L C 1.937 178.745 176.870 -0.102 0.000 1.078 206 L CA 2.174 56.947 54.840 -0.112 0.000 0.749 206 L CB -0.742 41.288 42.059 -0.048 0.000 0.901 206 L HN 0.618 nan 8.230 nan 0.000 0.433 207 A N -1.255 121.517 122.820 -0.081 0.000 2.015 207 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 207 A C 1.921 179.467 177.584 -0.063 0.000 1.163 207 A CA 1.640 53.644 52.037 -0.055 0.000 0.646 207 A CB -0.589 18.388 19.000 -0.038 0.000 0.806 207 A HN 0.492 nan 8.150 nan 0.000 0.448 208 D N -0.461 119.869 120.400 -0.116 0.000 2.162 208 D HA -0.080 4.559 4.640 -0.001 0.000 0.203 208 D C 2.212 178.408 176.300 -0.173 0.000 0.967 208 D CA 1.049 54.975 54.000 -0.122 0.000 0.840 208 D CB -0.321 40.374 40.800 -0.176 0.000 0.972 208 D HN 0.573 nan 8.370 nan 0.000 0.482 209 Q N 0.419 120.019 119.800 -0.335 0.000 2.084 209 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 209 Q C 2.271 178.270 176.000 -0.002 0.000 0.978 209 Q CA 1.717 57.265 55.803 -0.426 0.000 0.844 209 Q CB -0.123 28.290 28.738 -0.541 0.000 0.898 209 Q HN 0.290 nan 8.270 nan 0.000 0.426 210 S N 0.742 116.444 115.700 0.004 0.000 2.356 210 S HA -0.185 4.285 4.470 -0.001 0.000 0.223 210 S C 1.915 176.571 174.600 0.093 0.000 1.032 210 S CA 0.832 59.067 58.200 0.059 0.000 1.005 210 S CB -0.249 62.959 63.200 0.013 0.000 0.867 210 S HN 0.241 nan 8.310 nan 0.000 0.449 211 Q N 1.086 120.939 119.800 0.087 0.000 2.170 211 Q HA 0.124 4.463 4.340 -0.001 0.000 0.203 211 Q C 2.316 178.507 176.000 0.318 0.000 0.976 211 Q CA 1.095 56.993 55.803 0.159 0.000 0.858 211 Q CB -0.547 28.289 28.738 0.164 0.000 0.907 211 Q HN 0.672 nan 8.270 nan 0.000 0.433 212 I N 0.558 121.300 120.570 0.287 0.000 2.333 212 I HA -0.236 3.934 4.170 -0.001 0.000 0.246 212 I C 1.763 178.144 176.117 0.439 0.000 1.106 212 I CA 0.822 62.360 61.300 0.395 0.000 1.411 212 I CB -0.292 37.933 38.000 0.375 0.000 1.082 212 I HN 0.233 nan 8.210 nan 0.000 0.420 213 N N 0.873 119.818 118.700 0.408 0.000 2.166 213 N HA -0.155 4.584 4.740 -0.001 0.000 0.186 213 N C 1.979 177.768 175.510 0.465 0.000 1.019 213 N CA 1.025 54.351 53.050 0.459 0.000 0.856 213 N CB -0.128 38.621 38.487 0.436 0.000 0.993 213 N HN 0.330 nan 8.380 nan 0.000 0.426 214 A N 0.965 123.954 122.820 0.281 0.000 1.851 214 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 214 A C 1.738 179.444 177.584 0.204 0.000 1.195 214 A CA 1.264 53.376 52.037 0.126 0.000 0.622 214 A CB -1.228 17.716 19.000 -0.093 0.000 0.831 214 A HN 0.442 nan 8.150 nan 0.000 0.444 215 W N -0.773 120.710 121.300 0.305 0.000 2.350 215 W HA -0.084 4.576 4.660 0.000 0.000 0.289 215 W C 2.042 178.802 176.519 0.402 0.000 1.215 215 W CA 1.012 58.609 57.345 0.420 0.000 1.236 215 W CB -0.308 29.387 29.460 0.392 0.000 1.130 215 W HN 0.397 nan 8.180 nan 0.000 0.541 216 L N -1.200 120.323 121.223 0.501 0.000 2.072 216 L HA -0.069 4.270 4.340 -0.001 0.000 0.205 216 L C 2.040 178.976 176.870 0.110 0.000 1.079 216 L CA 1.822 56.808 54.840 0.242 0.000 0.752 216 L CB -1.026 41.131 42.059 0.162 0.000 0.906 216 L HN -0.087 nan 8.230 nan 0.000 0.436 217 F N -1.480 118.554 119.950 0.140 0.000 2.186 217 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 217 F C 2.258 178.124 175.800 0.110 0.000 1.090 217 F CA 1.745 59.797 58.000 0.087 0.000 1.307 217 F CB -0.549 38.495 39.000 0.074 0.000 1.019 217 F HN 0.187 nan 8.300 nan 0.000 0.489 218 F N 0.829 120.894 119.950 0.193 0.000 2.171 218 F HA -0.201 4.325 4.527 -0.001 0.000 0.300 218 F C 2.497 178.342 175.800 0.074 0.000 1.090 218 F CA 1.551 59.617 58.000 0.111 0.000 1.293 218 F CB -0.784 38.256 39.000 0.067 0.000 1.013 218 F HN -0.055 nan 8.300 nan 0.000 0.486 219 Q N 0.498 120.203 119.800 -0.158 0.000 1.967 219 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 219 Q C 2.368 178.133 176.000 -0.392 0.000 0.985 219 Q CA 2.971 58.424 55.803 -0.584 0.000 0.839 219 Q CB -1.022 27.202 28.738 -0.857 0.000 0.906 219 Q HN 0.524 nan 8.270 nan 0.000 0.423 220 T N -1.600 112.804 114.554 -0.248 0.000 3.025 220 T HA -0.070 4.280 4.350 -0.001 0.000 0.270 220 T C 1.779 176.388 174.700 -0.151 0.000 1.126 220 T CA 1.712 63.696 62.100 -0.192 0.000 1.105 220 T CB -0.200 68.570 68.868 -0.163 0.000 0.884 220 T HN 0.331 nan 8.240 nan 0.000 0.522 221 S N -0.705 114.934 115.700 -0.102 0.000 2.539 221 S HA 0.430 4.900 4.470 -0.001 0.000 0.226 221 S C 2.108 176.674 174.600 -0.057 0.000 1.054 221 S CA 0.263 58.442 58.200 -0.035 0.000 0.910 221 S CB -0.183 63.066 63.200 0.082 0.000 0.818 221 S HN 0.546 nan 8.310 nan 0.000 0.490 222 G N -0.090 108.630 108.800 -0.133 0.000 2.784 222 G HA2 0.149 4.108 3.960 -0.001 0.000 0.208 222 G HA3 0.149 4.108 3.960 -0.001 0.000 0.208 222 G C 1.227 175.979 174.900 -0.246 0.000 1.120 222 G CA 0.122 45.142 45.100 -0.134 0.000 0.774 222 G HN 0.534 nan 8.290 nan 0.000 0.528 223 H N 0.373 119.145 119.070 -0.496 0.000 2.393 223 H HA 0.290 4.845 4.556 -0.001 0.000 0.307 223 H C 2.614 177.630 175.328 -0.520 0.000 1.038 223 H CA 0.982 56.743 56.048 -0.478 0.000 1.351 223 H CB 0.286 29.707 29.762 -0.568 0.000 1.464 223 H HN 0.202 nan 8.280 nan 0.000 0.575 224 A N 1.932 124.381 122.820 -0.619 0.000 1.841 224 A HA -0.029 4.291 4.320 -0.001 0.000 0.214 224 A C -0.198 176.900 177.584 -0.810 0.000 1.195 224 A CA 1.287 52.648 52.037 -1.126 0.000 0.611 224 A CB -1.477 16.963 19.000 -0.932 0.000 0.835 224 A HN 0.391 nan 8.150 nan 0.000 0.443 225 P HA -0.202 nan 4.420 nan 0.000 0.215 225 P C 1.693 178.844 177.300 -0.248 0.000 1.157 225 P CA 1.527 64.460 63.100 -0.278 0.000 0.874 225 P CB -0.188 31.419 31.700 -0.156 0.000 0.790 226 M N -1.531 117.955 119.600 -0.189 0.000 2.080 226 M HA -0.132 4.347 4.480 -0.001 0.000 0.260 226 M C 2.283 178.526 176.300 -0.094 0.000 1.068 226 M CA 1.752 57.024 55.300 -0.047 0.000 1.109 226 M CB -1.635 30.996 32.600 0.052 0.000 1.342 226 M HN -0.017 nan 8.290 nan 0.000 0.405 227 I N -0.151 120.280 120.570 -0.232 0.000 2.163 227 I HA -0.229 3.940 4.170 -0.001 0.000 0.243 227 I C 2.621 178.714 176.117 -0.041 0.000 1.085 227 I CA 1.465 62.686 61.300 -0.131 0.000 1.347 227 I CB -1.101 36.749 38.000 -0.251 0.000 1.044 227 I HN 0.345 nan 8.210 nan 0.000 0.408 228 G N 0.248 108.944 108.800 -0.173 0.000 2.476 228 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 228 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 228 G C 1.542 176.435 174.900 -0.011 0.000 1.164 228 G CA 0.595 45.677 45.100 -0.029 0.000 0.768 228 G HN 0.291 nan 8.290 nan 0.000 0.560 229 Q N 0.683 120.386 119.800 -0.161 0.000 2.084 229 Q HA -0.015 4.325 4.340 -0.001 0.000 0.202 229 Q C 2.974 178.978 176.000 0.006 0.000 0.978 229 Q CA 1.506 57.142 55.803 -0.279 0.000 0.844 229 Q CB -1.136 27.013 28.738 -0.982 0.000 0.898 229 Q HN 0.445 nan 8.270 nan 0.000 0.426 230 A N 1.061 123.939 122.820 0.096 0.000 1.873 230 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 230 A C 2.308 180.060 177.584 0.280 0.000 1.193 230 A CA 1.502 53.706 52.037 0.278 0.000 0.629 230 A CB -0.919 18.233 19.000 0.252 0.000 0.826 230 A HN 0.341 nan 8.150 nan 0.000 0.447 231 L N -1.554 119.842 121.223 0.288 0.000 2.012 231 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 231 L C 2.698 179.830 176.870 0.437 0.000 1.073 231 L CA 2.037 57.130 54.840 0.422 0.000 0.748 231 L CB -0.821 41.496 42.059 0.429 0.000 0.891 231 L HN 0.696 nan 8.230 nan 0.000 0.431 232 H N 0.078 119.282 119.070 0.224 0.000 2.290 232 H HA -0.222 4.334 4.556 -0.001 0.000 0.298 232 H C 1.989 177.342 175.328 0.041 0.000 1.087 232 H CA 2.022 58.150 56.048 0.133 0.000 1.291 232 H CB -0.422 29.216 29.762 -0.208 0.000 1.369 232 H HN 0.207 nan 8.280 nan 0.000 0.492 233 F N -0.203 119.711 119.950 -0.059 0.000 2.365 233 F HA -0.021 4.505 4.527 -0.001 0.000 0.300 233 F C 2.862 178.568 175.800 -0.157 0.000 1.090 233 F CA 1.154 59.060 58.000 -0.156 0.000 1.408 233 F CB -0.092 38.878 39.000 -0.051 0.000 1.060 233 F HN 0.155 nan 8.300 nan 0.000 0.534 234 R N -1.075 119.415 120.500 -0.017 0.000 2.140 234 R HA -0.055 4.284 4.340 -0.001 0.000 0.213 234 R C 1.210 177.145 176.300 -0.608 0.000 1.059 234 R CA 1.341 57.254 56.100 -0.313 0.000 1.000 234 R CB -0.124 29.916 30.300 -0.433 0.000 0.910 234 R HN 0.281 nan 8.270 nan 0.000 0.455 235 Y N -2.359 117.775 120.300 -0.276 0.000 2.589 235 Y HA 0.248 4.797 4.550 -0.001 0.000 0.271 235 Y C 0.828 176.157 175.900 -0.952 0.000 1.107 235 Y CA -0.087 57.591 58.100 -0.703 0.000 1.273 235 Y CB 0.630 38.417 38.460 -1.120 0.000 1.266 235 Y HN -0.057 nan 8.280 nan 0.000 0.504 236 F N -2.475 117.499 119.950 0.041 0.000 2.746 236 F HA 0.189 4.716 4.527 -0.001 0.000 0.313 236 F C 0.975 176.680 175.800 -0.157 0.000 1.095 236 F CA -0.451 57.547 58.000 -0.004 0.000 1.224 236 F CB -0.084 38.991 39.000 0.125 0.000 1.060 236 F HN -0.060 nan 8.300 nan 0.000 0.584 237 H N 1.927 120.699 119.070 -0.497 0.000 2.897 237 H HA -0.021 4.535 4.556 -0.001 0.000 0.347 237 H C 1.374 176.667 175.328 -0.059 0.000 1.068 237 H CA 0.769 56.562 56.048 -0.424 0.000 1.426 237 H CB 1.342 30.794 29.762 -0.515 0.000 1.410 237 H HN 0.235 nan 8.280 nan 0.000 0.597 238 S N 2.888 118.362 115.700 -0.376 0.000 2.559 238 S HA -0.113 4.356 4.470 -0.001 0.000 0.250 238 S C 0.660 175.272 174.600 0.021 0.000 0.977 238 S CA 0.679 58.789 58.200 -0.150 0.000 0.958 238 S CB 0.050 63.132 63.200 -0.196 0.000 0.751 238 S HN 0.717 nan 8.310 nan 0.000 0.534 239 Q N -0.159 119.756 119.800 0.192 0.000 2.545 239 Q HA 0.266 4.606 4.340 -0.001 0.000 0.273 239 Q C -1.903 174.216 176.000 0.199 0.000 0.975 239 Q CA -0.859 55.061 55.803 0.195 0.000 0.876 239 Q CB 0.854 29.722 28.738 0.217 0.000 1.472 239 Q HN 0.015 nan 8.270 nan 0.000 0.389 240 K N 3.497 123.953 120.400 0.094 0.000 2.285 240 K HA 0.442 4.761 4.320 -0.001 0.000 0.286 240 K C -0.541 176.081 176.600 0.036 0.000 1.072 240 K CA 0.068 56.385 56.287 0.050 0.000 0.913 240 K CB 0.096 32.600 32.500 0.006 0.000 1.067 240 K HN 0.494 nan 8.250 nan 0.000 0.479 241 I N 2.457 123.039 120.570 0.019 0.000 2.521 241 I HA 0.125 4.295 4.170 -0.001 0.000 0.277 241 I C 1.157 177.229 176.117 -0.075 0.000 1.054 241 I CA -0.525 60.754 61.300 -0.036 0.000 1.117 241 I CB 1.732 39.687 38.000 -0.075 0.000 1.217 241 I HN 0.568 nan 8.210 nan 0.000 0.469 242 A N 3.965 126.751 122.820 -0.057 0.000 1.917 242 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 242 A C 2.422 179.954 177.584 -0.086 0.000 1.182 242 A CA 2.519 54.521 52.037 -0.058 0.000 0.633 242 A CB -0.567 18.408 19.000 -0.042 0.000 0.819 242 A HN 0.763 nan 8.150 nan 0.000 0.448 243 S N 0.157 115.796 115.700 -0.102 0.000 2.383 243 S HA -0.039 4.430 4.470 -0.001 0.000 0.229 243 S C 2.031 176.512 174.600 -0.199 0.000 1.030 243 S CA 1.561 59.685 58.200 -0.126 0.000 1.002 243 S CB -0.705 62.426 63.200 -0.115 0.000 0.829 243 S HN 0.977 nan 8.310 nan 0.000 0.467 244 A N 1.421 124.073 122.820 -0.280 0.000 1.872 244 A HA 0.156 4.476 4.320 -0.001 0.000 0.214 244 A C 2.440 179.842 177.584 -0.303 0.000 1.187 244 A CA 1.397 53.134 52.037 -0.500 0.000 0.614 244 A CB -1.041 17.366 19.000 -0.989 0.000 0.826 244 A HN 0.440 nan 8.150 nan 0.000 0.442 245 V N 0.045 119.879 119.914 -0.134 0.000 2.261 245 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 245 V C 2.501 178.617 176.094 0.036 0.000 1.047 245 V CA 2.309 64.640 62.300 0.051 0.000 1.015 245 V CB -0.791 31.056 31.823 0.040 0.000 0.642 245 V HN 0.731 nan 8.190 nan 0.000 0.446 246 E N 0.237 120.418 120.200 -0.032 0.000 2.070 246 E HA -0.322 4.027 4.350 -0.001 0.000 0.197 246 E C 2.438 178.999 176.600 -0.066 0.000 1.004 246 E CA 1.888 58.269 56.400 -0.031 0.000 0.805 246 E CB -0.175 29.496 29.700 -0.049 0.000 0.744 246 E HN 0.464 nan 8.360 nan 0.000 0.451 247 R N -0.507 119.888 120.500 -0.175 0.000 2.115 247 R HA -0.238 4.101 4.340 -0.001 0.000 0.239 247 R C 2.166 178.261 176.300 -0.342 0.000 1.133 247 R CA 2.298 58.197 56.100 -0.336 0.000 0.935 247 R CB -0.524 29.416 30.300 -0.600 0.000 0.853 247 R HN 0.312 nan 8.270 nan 0.000 0.433 248 Y N 0.402 120.708 120.300 0.011 0.000 2.263 248 Y HA -0.122 4.427 4.550 -0.001 0.000 0.292 248 Y C 2.843 178.785 175.900 0.070 0.000 1.130 248 Y CA 1.555 59.687 58.100 0.054 0.000 1.179 248 Y CB -0.367 38.154 38.460 0.103 0.000 0.998 248 Y HN 0.342 nan 8.280 nan 0.000 0.532 249 T N -2.416 112.255 114.554 0.194 0.000 2.788 249 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 249 T C 1.371 176.158 174.700 0.145 0.000 1.044 249 T CA 1.554 63.754 62.100 0.168 0.000 1.139 249 T CB -0.414 68.536 68.868 0.137 0.000 0.867 249 T HN 0.153 nan 8.240 nan 0.000 0.454 250 D N 1.234 121.689 120.400 0.092 0.000 2.084 250 D HA -0.072 4.568 4.640 -0.001 0.000 0.194 250 D C 2.227 178.591 176.300 0.108 0.000 0.990 250 D CA 1.390 55.442 54.000 0.086 0.000 0.826 250 D CB -0.482 40.335 40.800 0.029 0.000 0.971 250 D HN 0.451 nan 8.370 nan 0.000 0.453 251 E N 0.542 120.787 120.200 0.075 0.000 2.085 251 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 251 E C 2.001 178.684 176.600 0.139 0.000 0.994 251 E CA 0.743 57.198 56.400 0.092 0.000 0.801 251 E CB -0.349 29.391 29.700 0.067 0.000 0.743 251 E HN 0.065 nan 8.360 nan 0.000 0.453 252 V N 1.219 121.226 119.914 0.156 0.000 2.490 252 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 252 V C 2.366 178.634 176.094 0.291 0.000 1.061 252 V CA 2.101 64.507 62.300 0.177 0.000 1.064 252 V CB -0.513 31.422 31.823 0.187 0.000 0.670 252 V HN 0.280 nan 8.190 nan 0.000 0.461 253 R N -0.254 120.418 120.500 0.288 0.000 2.115 253 R HA -0.073 4.267 4.340 -0.001 0.000 0.226 253 R C 2.408 178.913 176.300 0.343 0.000 1.100 253 R CA 0.933 57.261 56.100 0.380 0.000 0.980 253 R CB -0.417 30.103 30.300 0.366 0.000 0.875 253 R HN 0.440 nan 8.270 nan 0.000 0.445 254 R N 1.000 121.648 120.500 0.246 0.000 2.073 254 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 254 R C 2.204 178.649 176.300 0.241 0.000 1.134 254 R CA 1.347 57.578 56.100 0.218 0.000 0.952 254 R CB -0.203 30.195 30.300 0.163 0.000 0.850 254 R HN 0.002 nan 8.270 nan 0.000 0.433 255 V N 0.203 120.255 119.914 0.230 0.000 2.255 255 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 255 V C 1.914 178.102 176.094 0.155 0.000 1.051 255 V CA 1.914 64.371 62.300 0.260 0.000 1.018 255 V CB -0.629 31.261 31.823 0.112 0.000 0.641 255 V HN 0.384 nan 8.190 nan 0.000 0.445 256 Y N 0.976 121.309 120.300 0.055 0.000 2.256 256 Y HA -0.166 4.384 4.550 -0.001 0.000 0.288 256 Y C 2.477 178.339 175.900 -0.063 0.000 1.155 256 Y CA 1.485 59.425 58.100 -0.267 0.000 1.203 256 Y CB -0.796 36.969 38.460 -1.157 0.000 0.980 256 Y HN 0.317 nan 8.280 nan 0.000 0.530 257 G N -0.873 108.128 108.800 0.335 0.000 2.422 257 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.218 257 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.218 257 G C 1.739 176.791 174.900 0.253 0.000 1.146 257 G CA 1.169 46.517 45.100 0.413 0.000 0.769 257 G HN 0.271 nan 8.290 nan 0.000 0.547 258 V N 1.191 121.243 119.914 0.230 0.000 2.261 258 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 258 V C 3.205 179.433 176.094 0.224 0.000 1.047 258 V CA 1.923 64.347 62.300 0.205 0.000 1.015 258 V CB -0.505 31.458 31.823 0.232 0.000 0.642 258 V HN 0.391 nan 8.190 nan 0.000 0.446 259 V N -0.737 119.296 119.914 0.199 0.000 2.515 259 V HA -0.205 3.915 4.120 -0.001 0.000 0.250 259 V C 2.334 178.321 176.094 -0.178 0.000 1.058 259 V CA 2.320 64.573 62.300 -0.079 0.000 1.064 259 V CB -0.840 30.736 31.823 -0.412 0.000 0.675 259 V HN 0.596 nan 8.190 nan 0.000 0.461 260 E N 0.848 121.059 120.200 0.018 0.000 2.072 260 E HA -0.230 4.120 4.350 -0.001 0.000 0.191 260 E C 2.164 178.789 176.600 0.041 0.000 0.985 260 E CA 2.148 58.600 56.400 0.086 0.000 0.801 260 E CB -0.474 29.439 29.700 0.356 0.000 0.750 260 E HN 0.650 nan 8.360 nan 0.000 0.452 261 M N -0.497 119.148 119.600 0.074 0.000 2.175 261 M HA -0.040 4.440 4.480 -0.001 0.000 0.264 261 M C 2.066 178.375 176.300 0.015 0.000 1.063 261 M CA 1.636 56.967 55.300 0.052 0.000 1.119 261 M CB -0.068 32.576 32.600 0.074 0.000 1.377 261 M HN 0.245 nan 8.290 nan 0.000 0.415 262 A N 0.725 123.552 122.820 0.013 0.000 1.877 262 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 262 A C 1.962 179.459 177.584 -0.144 0.000 1.186 262 A CA 1.506 53.538 52.037 -0.008 0.000 0.620 262 A CB -0.997 18.042 19.000 0.065 0.000 0.822 262 A HN 0.584 nan 8.150 nan 0.000 0.443 263 L N -0.889 120.179 121.223 -0.259 0.000 2.141 263 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 263 L C 3.023 179.801 176.870 -0.154 0.000 1.094 263 L CA 0.789 55.450 54.840 -0.298 0.000 0.763 263 L CB -0.506 41.302 42.059 -0.419 0.000 0.908 263 L HN 0.437 nan 8.230 nan 0.000 0.437 264 A N 0.109 122.877 122.820 -0.087 0.000 1.898 264 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 264 A C 2.184 179.745 177.584 -0.039 0.000 1.181 264 A CA 1.516 53.528 52.037 -0.042 0.000 0.620 264 A CB -0.356 18.640 19.000 -0.008 0.000 0.819 264 A HN 0.422 nan 8.150 nan 0.000 0.442 265 E N -0.787 119.392 120.200 -0.035 0.000 2.110 265 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 265 E C 2.325 178.903 176.600 -0.036 0.000 0.988 265 E CA 1.089 57.475 56.400 -0.024 0.000 0.804 265 E CB -0.103 29.592 29.700 -0.007 0.000 0.745 265 E HN 0.384 nan 8.360 nan 0.000 0.458 266 R N 0.631 121.094 120.500 -0.061 0.000 2.073 266 R HA -0.116 4.224 4.340 -0.001 0.000 0.234 266 R C 2.212 178.471 176.300 -0.068 0.000 1.134 266 R CA 1.409 57.468 56.100 -0.068 0.000 0.952 266 R CB -0.336 29.900 30.300 -0.107 0.000 0.850 266 R HN -0.032 nan 8.270 nan 0.000 0.433 267 R N 1.058 121.512 120.500 -0.076 0.000 2.082 267 R HA -0.145 4.195 4.340 -0.001 0.000 0.234 267 R C 2.008 178.284 176.300 -0.041 0.000 1.136 267 R CA 2.236 58.301 56.100 -0.059 0.000 0.935 267 R CB -0.653 29.619 30.300 -0.047 0.000 0.842 267 R HN 0.370 nan 8.270 nan 0.000 0.430 268 E N -0.471 119.710 120.200 -0.032 0.000 2.114 268 E HA -0.284 4.066 4.350 -0.001 0.000 0.199 268 E C 1.724 178.308 176.600 -0.027 0.000 1.008 268 E CA 1.665 58.051 56.400 -0.023 0.000 0.810 268 E CB -0.267 29.423 29.700 -0.017 0.000 0.739 268 E HN 0.500 nan 8.360 nan 0.000 0.456 269 A N 0.879 123.680 122.820 -0.031 0.000 1.902 269 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 269 A C 2.123 179.681 177.584 -0.042 0.000 1.181 269 A CA 1.411 53.429 52.037 -0.031 0.000 0.623 269 A CB -0.680 18.303 19.000 -0.028 0.000 0.818 269 A HN 0.361 nan 8.150 nan 0.000 0.443 270 L N -0.063 121.128 121.223 -0.053 0.000 1.948 270 L HA -0.126 4.213 4.340 -0.001 0.000 0.212 270 L C 2.390 179.217 176.870 -0.072 0.000 1.074 270 L CA 2.159 56.953 54.840 -0.077 0.000 0.753 270 L CB -0.666 41.341 42.059 -0.087 0.000 0.888 270 L HN 0.168 nan 8.230 nan 0.000 0.432 271 V N -0.176 119.708 119.914 -0.050 0.000 2.418 271 V HA -0.379 3.740 4.120 -0.001 0.000 0.258 271 V C 2.132 178.206 176.094 -0.034 0.000 1.088 271 V CA 1.970 64.250 62.300 -0.034 0.000 1.091 271 V CB -0.868 30.945 31.823 -0.016 0.000 0.669 271 V HN 0.471 nan 8.190 nan 0.000 0.461 272 M N 0.502 120.082 119.600 -0.034 0.000 3.520 272 M HA 0.031 4.510 4.480 -0.001 0.000 0.188 272 M C 0.288 176.565 176.300 -0.038 0.000 1.400 272 M CA 0.552 55.834 55.300 -0.029 0.000 1.553 272 M CB -0.210 32.375 32.600 -0.025 0.000 1.333 272 M HN 0.241 nan 8.290 nan 0.000 0.452 273 E N 1.185 121.358 120.200 -0.045 0.000 3.157 273 E HA 0.271 4.620 4.350 -0.001 0.000 0.203 273 E C -0.583 175.993 176.600 -0.040 0.000 0.982 273 E CA -0.079 56.288 56.400 -0.055 0.000 1.217 273 E CB 0.133 29.776 29.700 -0.095 0.000 1.123 273 E HN 0.496 nan 8.360 nan 0.000 0.457 274 L N 1.480 122.688 121.223 -0.025 0.000 2.433 274 L HA 0.177 4.516 4.340 -0.001 0.000 0.275 274 L C 0.492 177.354 176.870 -0.013 0.000 1.128 274 L CA 0.405 55.237 54.840 -0.014 0.000 0.875 274 L CB 0.259 42.312 42.059 -0.009 0.000 1.171 274 L HN -0.129 nan 8.230 nan 0.000 0.463 297 Y N 1.743 122.049 120.300 0.009 0.000 2.524 297 Y HA 0.559 5.109 4.550 -0.001 0.000 0.347 297 Y C -1.799 174.011 175.900 -0.151 0.000 1.005 297 Y CA -1.535 56.548 58.100 -0.029 0.000 1.025 297 Y CB 2.265 40.700 38.460 -0.041 0.000 1.275 297 Y HN 0.076 nan 8.280 nan 0.000 0.460 298 P HA 0.209 nan 4.420 nan 0.000 0.275 298 P C -1.004 175.878 177.300 -0.696 0.000 1.228 298 P CA -0.075 62.506 63.100 -0.864 0.000 0.786 298 P CB 1.740 32.738 31.700 -1.170 0.000 0.927 299 V N 2.438 121.835 119.914 -0.861 0.000 2.715 299 V HA 0.479 4.598 4.120 -0.001 0.000 0.310 299 V C -0.588 174.992 176.094 -0.857 0.000 1.054 299 V CA -0.337 61.591 62.300 -0.621 0.000 0.928 299 V CB 1.735 33.360 31.823 -0.330 0.000 1.007 299 V HN 0.649 nan 8.190 nan 0.000 0.437 300 W N 2.523 123.815 121.300 -0.014 0.000 3.033 300 W HA 0.547 5.206 4.660 -0.001 0.000 0.336 300 W C 0.768 177.209 176.519 -0.129 0.000 1.173 300 W CA -0.702 56.656 57.345 0.021 0.000 1.185 300 W CB 1.739 31.224 29.460 0.041 0.000 1.425 300 W HN 0.357 nan 8.180 nan 0.000 0.536 301 L N 1.327 122.592 121.223 0.070 0.000 2.079 301 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 301 L C 0.368 177.173 176.870 -0.108 0.000 1.081 301 L CA 1.065 55.705 54.840 -0.334 0.000 0.752 301 L CB -0.494 41.137 42.059 -0.714 0.000 0.896 301 L HN 0.180 nan 8.230 nan 0.000 0.433 302 V N -1.397 118.554 119.914 0.063 0.000 2.760 302 V HA 0.508 4.627 4.120 -0.001 0.000 0.309 302 V C 0.589 176.737 176.094 0.090 0.000 1.077 302 V CA -0.331 62.031 62.300 0.102 0.000 0.910 302 V CB 1.456 33.368 31.823 0.148 0.000 1.008 302 V HN 0.327 nan 8.190 nan 0.000 0.424 303 G N 2.594 111.433 108.800 0.065 0.000 2.258 303 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.274 303 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.274 303 G C 0.174 175.115 174.900 0.068 0.000 1.021 303 G CA 0.414 45.539 45.100 0.041 0.000 0.798 303 G HN 1.025 nan 8.290 nan 0.000 0.507 304 D N -1.083 119.387 120.400 0.116 0.000 2.686 304 D HA -0.192 4.447 4.640 -0.001 0.000 0.235 304 D C 0.652 177.086 176.300 0.223 0.000 1.160 304 D CA 2.118 56.221 54.000 0.172 0.000 0.645 304 D CB -0.909 39.947 40.800 0.094 0.000 1.039 304 D HN 1.235 nan 8.370 nan 0.000 0.423 305 K N -1.524 118.993 120.400 0.195 0.000 2.587 305 K HA 0.508 4.827 4.320 -0.001 0.000 0.276 305 K C -0.925 175.413 176.600 -0.436 0.000 0.956 305 K CA -1.095 55.157 56.287 -0.059 0.000 0.857 305 K CB 1.500 33.966 32.500 -0.058 0.000 1.431 305 K HN -0.045 nan 8.250 nan 0.000 0.420 306 L N 2.296 122.934 121.223 -0.975 0.000 2.416 306 L HA 0.408 4.747 4.340 -0.001 0.000 0.272 306 L C -0.564 176.030 176.870 -0.460 0.000 1.161 306 L CA 1.306 55.436 54.840 -1.183 0.000 0.845 306 L CB 0.889 42.170 42.059 -1.297 0.000 1.119 306 L HN 0.959 nan 8.230 nan 0.000 0.464 307 T N 1.314 115.713 114.554 -0.259 0.000 2.787 307 T HA 0.345 4.695 4.350 -0.001 0.000 0.297 307 T C 1.207 175.916 174.700 0.015 0.000 1.221 307 T CA -0.175 61.894 62.100 -0.052 0.000 1.006 307 T CB 0.428 69.340 68.868 0.074 0.000 1.328 307 T HN 0.674 nan 8.240 nan 0.000 0.509 308 I N -0.629 119.984 120.570 0.072 0.000 2.800 308 I HA 0.108 4.277 4.170 -0.001 0.000 0.266 308 I C 2.348 178.563 176.117 0.163 0.000 1.249 308 I CA 1.219 62.560 61.300 0.068 0.000 1.458 308 I CB -0.879 37.136 38.000 0.024 0.000 1.093 308 I HN 0.677 nan 8.210 nan 0.000 0.466 309 A N 1.810 124.772 122.820 0.237 0.000 1.930 309 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 309 A C 2.024 179.894 177.584 0.476 0.000 1.175 309 A CA 1.990 54.248 52.037 0.367 0.000 0.627 309 A CB -0.513 18.703 19.000 0.359 0.000 0.815 309 A HN 0.565 nan 8.150 nan 0.000 0.443 310 D N 0.025 120.647 120.400 0.370 0.000 2.144 310 D HA -0.015 4.625 4.640 -0.001 0.000 0.207 310 D C 1.905 178.346 176.300 0.234 0.000 0.970 310 D CA 0.897 55.181 54.000 0.474 0.000 0.853 310 D CB -0.338 40.710 40.800 0.414 0.000 1.007 310 D HN 0.386 nan 8.370 nan 0.000 0.469 311 L N 1.338 122.608 121.223 0.079 0.000 2.349 311 L HA -0.136 4.204 4.340 -0.001 0.000 0.220 311 L C 2.495 179.417 176.870 0.087 0.000 1.130 311 L CA 0.445 55.294 54.840 0.016 0.000 0.791 311 L CB -0.388 41.649 42.059 -0.037 0.000 0.918 311 L HN -0.017 nan 8.230 nan 0.000 0.444 312 A N -0.486 122.431 122.820 0.162 0.000 2.014 312 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 312 A C 1.897 179.544 177.584 0.104 0.000 1.163 312 A CA 1.138 53.233 52.037 0.097 0.000 0.652 312 A CB -0.464 18.549 19.000 0.022 0.000 0.808 312 A HN 0.330 nan 8.150 nan 0.000 0.449 313 F N -0.071 119.941 119.950 0.103 0.000 2.270 313 F HA -0.061 4.466 4.527 -0.001 0.000 0.295 313 F C 2.420 178.298 175.800 0.131 0.000 1.087 313 F CA 1.224 59.285 58.000 0.103 0.000 1.365 313 F CB -0.545 38.540 39.000 0.143 0.000 1.056 313 F HN 0.106 nan 8.300 nan 0.000 0.506 314 V N -1.359 118.652 119.914 0.162 0.000 2.278 314 V HA -0.240 3.880 4.120 -0.001 0.000 0.251 314 V C -0.457 175.710 176.094 0.123 0.000 1.062 314 V CA 1.589 63.935 62.300 0.076 0.000 1.038 314 V CB -2.518 29.281 31.823 -0.041 0.000 0.646 314 V HN 0.156 nan 8.190 nan 0.000 0.447 315 P HA -0.119 nan 4.420 nan 0.000 0.216 315 P C 1.339 178.631 177.300 -0.012 0.000 1.150 315 P CA 1.927 65.031 63.100 0.007 0.000 0.837 315 P CB -0.192 31.478 31.700 -0.049 0.000 0.786 316 W N -0.583 120.867 121.300 0.249 0.000 2.523 316 W HA 0.074 4.734 4.660 -0.000 0.000 0.278 316 W C 2.145 178.887 176.519 0.372 0.000 1.236 316 W CA 0.454 57.986 57.345 0.311 0.000 1.306 316 W CB -1.167 28.539 29.460 0.409 0.000 1.101 316 W HN -0.040 nan 8.180 nan 0.000 0.577 317 N N 0.530 119.583 118.700 0.588 0.000 2.149 317 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 317 N C 1.066 176.761 175.510 0.308 0.000 1.019 317 N CA 1.096 54.445 53.050 0.499 0.000 0.857 317 N CB -0.304 38.419 38.487 0.394 0.000 0.997 317 N HN 0.129 nan 8.380 nan 0.000 0.426 318 N N 0.333 119.167 118.700 0.223 0.000 2.521 318 N HA -0.039 4.700 4.740 -0.001 0.000 0.188 318 N C 0.954 176.553 175.510 0.148 0.000 1.146 318 N CA 0.319 53.456 53.050 0.145 0.000 0.893 318 N CB 0.655 39.185 38.487 0.072 0.000 0.975 318 N HN 0.113 nan 8.380 nan 0.000 0.451 319 V N 0.384 120.424 119.914 0.209 0.000 3.548 319 V HA 0.013 4.133 4.120 -0.001 0.000 0.279 319 V C 1.760 177.998 176.094 0.240 0.000 1.446 319 V CA 0.136 62.557 62.300 0.200 0.000 1.023 319 V CB 0.246 32.183 31.823 0.189 0.000 0.820 319 V HN 0.079 nan 8.190 nan 0.000 0.438 320 V N -0.221 119.855 119.914 0.270 0.000 3.026 320 V HA -0.144 3.976 4.120 -0.001 0.000 0.265 320 V C 2.072 178.276 176.094 0.184 0.000 1.121 320 V CA 2.079 64.525 62.300 0.243 0.000 1.142 320 V CB -1.017 30.941 31.823 0.225 0.000 0.730 320 V HN 0.772 nan 8.190 nan 0.000 0.503 321 D N 1.079 121.575 120.400 0.160 0.000 2.183 321 D HA -0.244 4.395 4.640 -0.001 0.000 0.203 321 D C 2.029 178.423 176.300 0.156 0.000 0.969 321 D CA 1.063 55.143 54.000 0.134 0.000 0.842 321 D CB -0.490 40.376 40.800 0.110 0.000 0.957 321 D HN 0.475 nan 8.370 nan 0.000 0.484 322 R N 0.594 121.201 120.500 0.178 0.000 2.355 322 R HA -0.006 4.334 4.340 -0.001 0.000 0.219 322 R C 1.721 178.223 176.300 0.336 0.000 1.107 322 R CA 0.820 57.054 56.100 0.224 0.000 1.021 322 R CB -0.334 30.059 30.300 0.155 0.000 0.852 322 R HN 0.512 nan 8.270 nan 0.000 0.475 323 I N -4.752 115.970 120.570 0.253 0.000 3.833 323 I HA 0.400 4.570 4.170 -0.001 0.000 0.328 323 I C 0.459 176.667 176.117 0.152 0.000 1.554 323 I CA -0.039 61.392 61.300 0.219 0.000 1.116 323 I CB 0.933 39.070 38.000 0.227 0.000 1.182 323 I HN 0.060 nan 8.210 nan 0.000 0.459 324 G N 2.428 111.311 108.800 0.138 0.000 2.147 324 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.244 324 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.244 324 G C -0.122 174.841 174.900 0.105 0.000 1.005 324 G CA 0.175 45.338 45.100 0.104 0.000 0.713 324 G HN 0.519 nan 8.290 nan 0.000 0.515 325 I N 0.858 121.499 120.570 0.119 0.000 2.330 325 I HA 0.238 4.408 4.170 -0.001 0.000 0.289 325 I C -0.145 176.031 176.117 0.098 0.000 1.001 325 I CA -0.883 60.489 61.300 0.120 0.000 1.193 325 I CB 1.443 39.511 38.000 0.114 0.000 1.345 325 I HN 0.057 nan 8.210 nan 0.000 0.461 326 N N 7.549 126.305 118.700 0.092 0.000 2.500 326 N HA 0.313 5.053 4.740 -0.001 0.000 0.236 326 N C 0.770 176.338 175.510 0.097 0.000 1.022 326 N CA -0.114 52.974 53.050 0.064 0.000 0.935 326 N CB 1.042 39.540 38.487 0.018 0.000 1.147 326 N HN 0.575 nan 8.380 nan 0.000 0.512 327 I N 2.478 123.123 120.570 0.125 0.000 2.179 327 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 327 I C 2.361 178.570 176.117 0.152 0.000 1.088 327 I CA 0.861 62.297 61.300 0.226 0.000 1.357 327 I CB -0.040 38.081 38.000 0.201 0.000 1.051 327 I HN 0.539 nan 8.210 nan 0.000 0.409 328 K N 1.432 121.801 120.400 -0.052 0.000 2.160 328 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 328 K C 1.941 178.381 176.600 -0.267 0.000 1.047 328 K CA 1.605 57.594 56.287 -0.496 0.000 0.930 328 K CB -0.003 31.962 32.500 -0.892 0.000 0.720 328 K HN 0.363 nan 8.250 nan 0.000 0.450 329 I N -0.096 120.387 120.570 -0.146 0.000 2.628 329 I HA -0.114 4.056 4.170 -0.001 0.000 0.255 329 I C 1.817 177.850 176.117 -0.140 0.000 1.119 329 I CA 0.635 61.861 61.300 -0.123 0.000 1.448 329 I CB 0.009 37.952 38.000 -0.096 0.000 1.133 329 I HN 0.136 nan 8.210 nan 0.000 0.438 330 E N 0.521 120.623 120.200 -0.164 0.000 2.122 330 E HA 0.015 4.365 4.350 -0.001 0.000 0.190 330 E C -0.245 175.875 176.600 -0.800 0.000 0.977 330 E CA 0.854 56.966 56.400 -0.479 0.000 0.820 330 E CB 0.282 29.665 29.700 -0.529 0.000 0.770 330 E HN 0.266 nan 8.360 nan 0.000 0.462 331 F N 0.192 120.165 119.950 0.038 0.000 2.564 331 F HA 0.294 4.820 4.527 -0.001 0.000 0.368 331 F C -2.128 173.747 175.800 0.126 0.000 1.127 331 F CA -2.462 55.591 58.000 0.088 0.000 1.170 331 F CB 1.493 40.564 39.000 0.118 0.000 1.397 331 F HN -0.151 nan 8.300 nan 0.000 0.493 332 P HA -0.206 nan 4.420 nan 0.000 0.211 332 P C 1.642 179.075 177.300 0.222 0.000 1.181 332 P CA 1.633 64.836 63.100 0.172 0.000 0.929 332 P CB 0.386 32.137 31.700 0.086 0.000 0.789 333 E N -0.638 119.659 120.200 0.161 0.000 2.209 333 E HA -0.117 4.232 4.350 -0.001 0.000 0.196 333 E C 2.010 178.714 176.600 0.174 0.000 0.993 333 E CA 0.889 57.359 56.400 0.117 0.000 0.819 333 E CB -0.936 28.783 29.700 0.032 0.000 0.745 333 E HN 0.087 nan 8.360 nan 0.000 0.477 334 V N 0.441 120.515 119.914 0.266 0.000 2.453 334 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 334 V C 2.107 178.456 176.094 0.425 0.000 1.048 334 V CA 1.355 63.881 62.300 0.377 0.000 1.049 334 V CB -0.613 31.464 31.823 0.424 0.000 0.672 334 V HN 0.222 nan 8.190 nan 0.000 0.457 335 Y N 1.450 121.893 120.300 0.240 0.000 2.224 335 Y HA -0.205 4.344 4.550 -0.001 0.000 0.289 335 Y C 2.364 178.355 175.900 0.151 0.000 1.146 335 Y CA 1.610 59.815 58.100 0.174 0.000 1.182 335 Y CB -0.175 38.358 38.460 0.122 0.000 0.983 335 Y HN 0.204 nan 8.280 nan 0.000 0.524 336 K N -1.294 119.156 120.400 0.083 0.000 1.991 336 K HA -0.219 4.101 4.320 -0.001 0.000 0.207 336 K C 1.900 178.570 176.600 0.116 0.000 1.045 336 K CA 1.519 57.814 56.287 0.014 0.000 0.937 336 K CB -0.907 31.662 32.500 0.114 0.000 0.720 336 K HN 0.393 nan 8.250 nan 0.000 0.438 337 W N 1.974 123.234 121.300 -0.066 0.000 2.290 337 W HA -0.299 4.360 4.660 -0.001 0.000 0.323 337 W C 2.378 178.890 176.519 -0.012 0.000 1.260 337 W CA 2.463 59.727 57.345 -0.136 0.000 1.266 337 W CB -0.895 28.483 29.460 -0.136 0.000 1.149 337 W HN 0.050 nan 8.180 nan 0.000 0.482 338 T N -0.709 113.849 114.554 0.007 0.000 3.043 338 T HA -0.109 4.241 4.350 -0.001 0.000 0.263 338 T C 1.799 176.409 174.700 -0.151 0.000 1.094 338 T CA 1.607 63.611 62.100 -0.160 0.000 1.127 338 T CB -0.378 68.483 68.868 -0.012 0.000 0.905 338 T HN 0.045 nan 8.240 nan 0.000 0.490 339 K N 0.317 120.573 120.400 -0.239 0.000 2.097 339 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 339 K C 2.149 178.625 176.600 -0.207 0.000 1.050 339 K CA 1.431 57.521 56.287 -0.328 0.000 0.938 339 K CB -0.467 31.687 32.500 -0.578 0.000 0.718 339 K HN 0.456 nan 8.250 nan 0.000 0.442 340 H N -0.139 118.839 119.070 -0.154 0.000 2.321 340 H HA -0.069 4.486 4.556 -0.001 0.000 0.300 340 H C 2.034 177.368 175.328 0.010 0.000 1.087 340 H CA 2.109 58.120 56.048 -0.062 0.000 1.319 340 H CB -0.016 29.696 29.762 -0.083 0.000 1.379 340 H HN 0.269 nan 8.280 nan 0.000 0.501 341 M N -0.540 119.125 119.600 0.110 0.000 2.175 341 M HA -0.147 4.332 4.480 -0.001 0.000 0.264 341 M C 2.339 178.624 176.300 -0.025 0.000 1.063 341 M CA 1.011 56.334 55.300 0.039 0.000 1.119 341 M CB -0.076 32.469 32.600 -0.092 0.000 1.377 341 M HN 0.144 nan 8.290 nan 0.000 0.415 342 M N -0.225 119.341 119.600 -0.057 0.000 2.213 342 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 342 M C 1.866 178.133 176.300 -0.055 0.000 1.062 342 M CA 1.666 56.927 55.300 -0.064 0.000 1.105 342 M CB -1.063 31.494 32.600 -0.071 0.000 1.385 342 M HN 0.228 nan 8.290 nan 0.000 0.417 343 R N -0.175 120.293 120.500 -0.052 0.000 2.339 343 R HA 0.031 4.370 4.340 -0.001 0.000 0.199 343 R C 0.201 176.488 176.300 -0.022 0.000 1.018 343 R CA 0.126 56.198 56.100 -0.047 0.000 1.036 343 R CB -0.028 30.230 30.300 -0.069 0.000 0.899 343 R HN 0.351 nan 8.270 nan 0.000 0.473 344 R N 1.407 121.900 120.500 -0.012 0.000 2.298 344 R HA 0.073 4.413 4.340 -0.001 0.000 0.310 344 R C -1.594 174.690 176.300 -0.026 0.000 1.068 344 R CA -1.592 54.501 56.100 -0.011 0.000 0.957 344 R CB 0.489 30.781 30.300 -0.014 0.000 1.003 344 R HN -0.021 nan 8.270 nan 0.000 0.454 345 P HA -0.361 nan 4.420 nan 0.000 0.214 345 P C 1.057 178.342 177.300 -0.025 0.000 1.164 345 P CA 2.057 65.144 63.100 -0.022 0.000 0.942 345 P CB 0.065 31.756 31.700 -0.015 0.000 0.791 346 A N -0.404 122.403 122.820 -0.023 0.000 1.915 346 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 346 A C 2.575 180.141 177.584 -0.030 0.000 1.198 346 A CA 2.869 54.897 52.037 -0.015 0.000 0.647 346 A CB -1.837 17.149 19.000 -0.023 0.000 0.825 346 A HN 0.146 nan 8.150 nan 0.000 0.456 347 V N -0.249 119.635 119.914 -0.050 0.000 2.490 347 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 347 V C 2.297 178.328 176.094 -0.104 0.000 1.061 347 V CA 2.075 64.329 62.300 -0.075 0.000 1.064 347 V CB -0.675 31.104 31.823 -0.073 0.000 0.670 347 V HN 0.596 nan 8.190 nan 0.000 0.461 348 I N -0.732 119.790 120.570 -0.079 0.000 2.429 348 I HA -0.045 4.124 4.170 -0.001 0.000 0.247 348 I C 2.307 178.379 176.117 -0.075 0.000 1.099 348 I CA 0.684 61.933 61.300 -0.086 0.000 1.422 348 I CB -0.502 37.461 38.000 -0.060 0.000 1.112 348 I HN 0.081 nan 8.210 nan 0.000 0.430 349 K N 2.310 122.685 120.400 -0.042 0.000 2.589 349 K HA -0.106 4.213 4.320 -0.001 0.000 0.195 349 K C 0.299 176.902 176.600 0.004 0.000 1.042 349 K CA 1.186 57.465 56.287 -0.013 0.000 0.940 349 K CB -0.026 32.477 32.500 0.005 0.000 0.776 349 K HN 0.407 nan 8.250 nan 0.000 0.487 350 A N 0.467 123.266 122.820 -0.035 0.000 3.224 350 A HA 0.237 4.557 4.320 -0.001 0.000 0.198 350 A C -0.158 177.294 177.584 -0.220 0.000 1.080 350 A CA -0.510 51.519 52.037 -0.014 0.000 1.184 350 A CB -0.076 18.986 19.000 0.103 0.000 1.277 350 A HN 0.203 nan 8.150 nan 0.000 0.680 351 L N -1.106 119.924 121.223 -0.321 0.000 3.217 351 L HA 0.402 4.742 4.340 -0.001 0.000 0.288 351 L C 1.302 177.910 176.870 -0.437 0.000 1.202 351 L CA 0.628 55.083 54.840 -0.642 0.000 1.027 351 L CB 0.154 41.950 42.059 -0.439 0.000 1.427 351 L HN 0.343 nan 8.230 nan 0.000 0.600 352 R N 0.652 121.020 120.500 -0.219 0.000 2.386 352 R HA 0.459 4.798 4.340 -0.001 0.000 0.216 352 R C 0.759 177.009 176.300 -0.085 0.000 1.119 352 R CA 0.544 56.570 56.100 -0.123 0.000 1.158 352 R CB -0.649 29.606 30.300 -0.076 0.000 1.057 352 R HN 0.352 nan 8.270 nan 0.000 0.489 353 G N 0.000 108.771 108.800 -0.048 0.000 5.446 353 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 353 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 353 G CA 0.000 45.157 45.100 0.095 0.000 0.502 353 G HN 0.000 nan 8.290 nan 0.000 0.925