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 1k0a_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 LVMEXXXXXX XXXXXXXXXX XXXXXFDYPV DATA SEQUENCE WLVGDKLTIA DLAFVPWNNV VDRIGINIKI EFPEVYKWTK HMMRRPAVIK DATA SEQUENCE ALRGE 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 0.000 174.645 174.600 0.075 0.000 1.055 100 S CA 0.000 58.231 58.200 0.052 0.000 1.107 100 S CB 0.000 63.220 63.200 0.033 0.000 0.593 101 R N 0.333 120.884 120.500 0.086 0.000 1.252 101 R HA -0.284 5.245 4.340 1.982 0.000 0.031 101 R C 0.574 176.982 176.300 0.180 0.000 0.958 101 R CA 2.574 58.737 56.100 0.106 0.000 1.965 101 R CB -2.143 28.200 30.300 0.072 0.000 0.201 101 R HN 0.554 nan 8.270 nan 0.000 0.724 102 I N 1.145 121.827 120.570 0.187 0.000 2.163 102 I HA -0.140 5.219 4.170 1.982 0.000 0.240 102 I C 2.332 178.713 176.117 0.439 0.000 1.081 102 I CA 2.327 63.820 61.300 0.323 0.000 1.353 102 I CB -1.632 36.505 38.000 0.228 0.000 1.054 102 I HN 0.459 nan 8.210 nan 0.000 0.407 103 T N 0.903 115.612 114.554 0.259 0.000 2.759 103 T HA -0.228 5.311 4.350 1.982 0.000 0.269 103 T C 1.956 176.791 174.700 0.225 0.000 1.042 103 T CA 1.531 63.762 62.100 0.218 0.000 1.140 103 T CB -0.160 68.769 68.868 0.101 0.000 0.864 103 T HN 0.302 nan 8.240 nan 0.000 0.455 104 K N 0.202 120.715 120.400 0.189 0.000 2.025 104 K HA -0.086 5.423 4.320 1.982 0.000 0.207 104 K C 2.067 178.749 176.600 0.137 0.000 1.049 104 K CA 1.174 57.541 56.287 0.134 0.000 0.933 104 K CB -0.326 32.240 32.500 0.111 0.000 0.714 104 K HN 0.314 nan 8.250 nan 0.000 0.438 105 F N 0.792 120.797 119.950 0.093 0.000 2.095 105 F HA -0.191 5.526 4.527 1.982 0.000 0.298 105 F C 1.535 177.324 175.800 -0.019 0.000 1.104 105 F CA 1.535 59.543 58.000 0.013 0.000 1.232 105 F CB -0.480 38.515 39.000 -0.009 0.000 0.987 105 F HN -0.019 nan 8.300 nan 0.000 0.475 106 F N 0.338 120.284 119.950 -0.007 0.000 2.583 106 F HA -0.143 5.573 4.527 1.981 0.000 0.297 106 F C 2.046 177.748 175.800 -0.163 0.000 1.131 106 F CA 0.857 58.794 58.000 -0.104 0.000 1.467 106 F CB -0.320 38.744 39.000 0.106 0.000 1.097 106 F HN 0.131 nan 8.300 nan 0.000 0.586 107 Q N -0.410 119.378 119.800 -0.020 0.000 2.319 107 Q HA 0.079 5.608 4.340 1.982 0.000 0.209 107 Q C 0.394 176.317 176.000 -0.129 0.000 0.884 107 Q CA 0.535 56.315 55.803 -0.040 0.000 0.938 107 Q CB 0.366 29.107 28.738 0.005 0.000 1.098 107 Q HN 0.470 nan 8.270 nan 0.000 0.517 108 E N 0.439 120.489 120.200 -0.250 0.000 3.306 108 E HA 0.155 5.695 4.350 1.982 0.000 0.197 108 E C -0.560 175.776 176.600 -0.440 0.000 0.980 108 E CA -0.111 56.131 56.400 -0.263 0.000 1.259 108 E CB 0.771 30.373 29.700 -0.163 0.000 1.112 108 E HN 0.201 nan 8.360 nan 0.000 0.458 109 Q N 2.065 121.502 119.800 -0.605 0.000 2.474 109 Q HA 0.135 5.664 4.340 1.982 0.000 0.256 109 Q C -1.909 173.781 176.000 -0.516 0.000 1.048 109 Q CA -0.950 54.392 55.803 -0.768 0.000 0.922 109 Q CB 0.226 28.540 28.738 -0.707 0.000 1.288 109 Q HN 0.134 nan 8.270 nan 0.000 0.484 110 P HA 0.134 nan 4.420 nan 0.000 0.283 110 P C -0.317 176.758 177.300 -0.374 0.000 1.271 110 P CA -0.416 62.457 63.100 -0.379 0.000 0.841 110 P CB 0.928 32.470 31.700 -0.263 0.000 1.122 111 L N -0.712 120.398 121.223 -0.187 0.000 2.375 111 L HA 0.199 5.728 4.340 1.982 0.000 0.215 111 L C 1.196 178.034 176.870 -0.052 0.000 1.108 111 L CA 1.425 56.200 54.840 -0.109 0.000 0.830 111 L CB -0.969 41.046 42.059 -0.073 0.000 0.959 111 L HN 0.385 nan 8.230 nan 0.000 0.457 112 E N -1.277 118.897 120.200 -0.044 0.000 2.339 112 E HA 0.610 6.149 4.350 1.982 0.000 0.262 112 E C 0.283 176.895 176.600 0.020 0.000 0.934 112 E CA 0.004 56.396 56.400 -0.014 0.000 0.802 112 E CB 1.468 31.176 29.700 0.012 0.000 1.275 112 E HN 0.031 nan 8.360 nan 0.000 0.427 113 G N -0.043 108.723 108.800 -0.056 0.000 2.642 113 G HA2 -0.224 4.925 3.960 1.982 0.000 0.231 113 G HA3 -0.224 4.925 3.960 1.982 0.000 0.231 113 G C -1.392 173.294 174.900 -0.358 0.000 1.338 113 G CA -0.349 44.737 45.100 -0.023 0.000 0.883 113 G HN 0.334 nan 8.290 nan 0.000 0.570 114 Y N -0.816 119.564 120.300 0.133 0.000 2.524 114 Y HA 0.682 6.423 4.550 1.985 0.000 0.347 114 Y C 0.564 176.496 175.900 0.052 0.000 1.005 114 Y CA -0.483 57.602 58.100 -0.025 0.000 1.025 114 Y CB 2.506 40.919 38.460 -0.078 0.000 1.275 114 Y HN 0.614 nan 8.280 nan 0.000 0.460 115 T N 4.315 118.888 114.554 0.031 0.000 2.792 115 T HA 0.460 5.999 4.350 1.982 0.000 0.280 115 T C -1.115 173.435 174.700 -0.250 0.000 0.990 115 T CA -0.589 61.467 62.100 -0.073 0.000 0.960 115 T CB 0.637 69.495 68.868 -0.016 0.000 0.939 115 T HN 0.461 nan 8.240 nan 0.000 0.439 116 L N 4.424 125.457 121.223 -0.317 0.000 2.296 116 L HA 0.596 6.125 4.340 1.982 0.000 0.286 116 L C -1.317 175.236 176.870 -0.528 0.000 1.023 116 L CA -0.824 53.832 54.840 -0.307 0.000 0.812 116 L CB 0.637 42.553 42.059 -0.238 0.000 1.223 116 L HN 0.605 nan 8.230 nan 0.000 0.421 117 F N 3.746 123.624 119.950 -0.121 0.000 2.405 117 F HA 0.430 6.146 4.527 1.981 0.000 0.355 117 F C 0.609 176.330 175.800 -0.132 0.000 1.121 117 F CA 0.182 58.104 58.000 -0.130 0.000 1.112 117 F CB 1.806 40.863 39.000 0.095 0.000 1.126 117 F HN 0.446 nan 8.300 nan 0.000 0.481 118 S N 1.975 117.601 115.700 -0.122 0.000 2.880 118 S HA 0.583 6.242 4.470 1.982 0.000 0.308 118 S C -2.029 172.632 174.600 0.102 0.000 1.195 118 S CA -0.544 57.607 58.200 -0.081 0.000 0.866 118 S CB 1.288 64.275 63.200 -0.355 0.000 1.254 118 S HN 0.723 nan 8.310 nan 0.000 0.571 119 H N -0.464 118.709 119.070 0.172 0.000 2.930 119 H HA 0.542 6.287 4.556 1.982 0.000 0.371 119 H C 0.689 176.326 175.328 0.516 0.000 1.169 119 H CA -0.595 55.678 56.048 0.375 0.000 1.157 119 H CB 1.290 31.202 29.762 0.249 0.000 1.789 119 H HN 0.554 nan 8.280 nan 0.000 0.547 120 R N 1.231 121.861 120.500 0.216 0.000 2.193 120 R HA -0.011 5.518 4.340 1.982 0.000 0.229 120 R C 0.374 176.915 176.300 0.401 0.000 1.110 120 R CA 1.491 57.766 56.100 0.292 0.000 0.988 120 R CB 0.153 30.371 30.300 -0.136 0.000 0.871 120 R HN 0.271 nan 8.270 nan 0.000 0.458 121 S N -0.243 115.793 115.700 0.559 0.000 2.601 121 S HA 0.309 5.968 4.470 1.982 0.000 0.244 121 S C -0.174 174.498 174.600 0.121 0.000 1.001 121 S CA -0.454 57.884 58.200 0.229 0.000 0.984 121 S CB 1.475 64.754 63.200 0.132 0.000 0.842 121 S HN 0.289 nan 8.310 nan 0.000 0.474 122 A N 2.587 125.586 122.820 0.299 0.000 2.412 122 A HA 0.601 6.110 4.320 1.982 0.000 0.334 122 A C -1.938 175.731 177.584 0.141 0.000 1.419 122 A CA -1.623 50.501 52.037 0.145 0.000 0.930 122 A CB 0.505 19.637 19.000 0.219 0.000 1.149 122 A HN 0.078 nan 8.150 nan 0.000 0.515 123 P HA -0.175 nan 4.420 nan 0.000 0.215 123 P C 1.167 178.370 177.300 -0.161 0.000 1.153 123 P CA 1.497 64.322 63.100 -0.458 0.000 0.853 123 P CB 0.083 30.881 31.700 -1.503 0.000 0.788 124 N N -0.910 117.757 118.700 -0.055 0.000 2.137 124 N HA -0.146 5.784 4.740 1.982 0.000 0.190 124 N C 1.940 177.514 175.510 0.107 0.000 1.017 124 N CA 1.290 54.457 53.050 0.195 0.000 0.859 124 N CB -0.662 37.998 38.487 0.288 0.000 1.002 124 N HN 0.156 nan 8.380 nan 0.000 0.428 125 G N -0.206 108.646 108.800 0.087 0.000 2.402 125 G HA2 -0.184 4.965 3.960 1.982 0.000 0.216 125 G HA3 -0.184 4.965 3.960 1.982 0.000 0.216 125 G C 1.087 175.900 174.900 -0.144 0.000 1.162 125 G CA 0.289 45.373 45.100 -0.027 0.000 0.777 125 G HN 0.228 nan 8.290 nan 0.000 0.539 126 F N 0.863 120.800 119.950 -0.022 0.000 2.365 126 F HA 0.127 5.842 4.527 1.979 0.000 0.300 126 F C 2.516 178.291 175.800 -0.043 0.000 1.090 126 F CA 1.181 59.167 58.000 -0.022 0.000 1.408 126 F CB 0.086 39.068 39.000 -0.030 0.000 1.060 126 F HN 0.062 nan 8.300 nan 0.000 0.534 127 K N 0.514 120.974 120.400 0.100 0.000 2.032 127 K HA -0.157 5.352 4.320 1.982 0.000 0.209 127 K C 1.960 178.542 176.600 -0.030 0.000 1.048 127 K CA 1.595 57.914 56.287 0.053 0.000 0.927 127 K CB -0.243 32.311 32.500 0.089 0.000 0.712 127 K HN 0.101 nan 8.250 nan 0.000 0.441 128 V N 1.063 120.931 119.914 -0.076 0.000 2.358 128 V HA -0.208 5.101 4.120 1.982 0.000 0.246 128 V C 2.397 178.334 176.094 -0.262 0.000 1.047 128 V CA 1.856 64.061 62.300 -0.158 0.000 1.035 128 V CB -0.686 31.041 31.823 -0.159 0.000 0.658 128 V HN 0.465 nan 8.190 nan 0.000 0.452 129 A N 0.179 122.837 122.820 -0.271 0.000 1.908 129 A HA -0.194 5.315 4.320 1.982 0.000 0.218 129 A C 2.200 179.688 177.584 -0.160 0.000 1.181 129 A CA 2.000 53.840 52.037 -0.329 0.000 0.627 129 A CB -0.567 18.345 19.000 -0.147 0.000 0.818 129 A HN 0.497 nan 8.150 nan 0.000 0.445 130 I N -0.407 120.127 120.570 -0.061 0.000 2.127 130 I HA -0.260 5.099 4.170 1.982 0.000 0.241 130 I C 2.377 178.436 176.117 -0.097 0.000 1.075 130 I CA 1.548 62.828 61.300 -0.033 0.000 1.334 130 I CB -0.429 37.567 38.000 -0.007 0.000 1.040 130 I HN 0.175 nan 8.210 nan 0.000 0.405 131 V N 0.590 120.423 119.914 -0.134 0.000 2.343 131 V HA -0.261 5.048 4.120 1.982 0.000 0.247 131 V C 2.406 178.378 176.094 -0.204 0.000 1.051 131 V CA 1.325 63.523 62.300 -0.170 0.000 1.036 131 V CB -0.575 31.151 31.823 -0.161 0.000 0.654 131 V HN 0.334 nan 8.190 nan 0.000 0.451 132 L N 0.006 121.081 121.223 -0.246 0.000 2.042 132 L HA -0.141 5.388 4.340 1.982 0.000 0.210 132 L C 2.603 179.401 176.870 -0.120 0.000 1.076 132 L CA 2.092 56.787 54.840 -0.242 0.000 0.749 132 L CB -1.544 40.130 42.059 -0.641 0.000 0.893 132 L HN 0.377 nan 8.230 nan 0.000 0.432 133 S N -0.491 115.176 115.700 -0.054 0.000 2.343 133 S HA -0.169 5.491 4.470 1.982 0.000 0.219 133 S C 1.750 176.294 174.600 -0.093 0.000 1.033 133 S CA 1.037 59.256 58.200 0.032 0.000 1.014 133 S CB -0.149 63.093 63.200 0.070 0.000 0.915 133 S HN 0.411 nan 8.310 nan 0.000 0.435 134 E N 1.187 121.301 120.200 -0.142 0.000 2.114 134 E HA -0.131 5.409 4.350 1.982 0.000 0.199 134 E C 1.916 178.316 176.600 -0.334 0.000 1.008 134 E CA 0.904 57.181 56.400 -0.205 0.000 0.810 134 E CB -0.430 29.143 29.700 -0.211 0.000 0.739 134 E HN 0.482 nan 8.360 nan 0.000 0.456 135 L N -0.455 120.498 121.223 -0.449 0.000 2.552 135 L HA 0.062 5.591 4.340 1.982 0.000 0.227 135 L C 1.163 177.614 176.870 -0.699 0.000 1.146 135 L CA 0.461 54.834 54.840 -0.778 0.000 0.858 135 L CB -0.292 41.194 42.059 -0.955 0.000 0.969 135 L HN 0.214 nan 8.230 nan 0.000 0.451 136 G N 0.402 108.959 108.800 -0.405 0.000 2.225 136 G HA2 -0.296 4.854 3.960 1.982 0.000 0.264 136 G HA3 -0.296 4.854 3.960 1.982 0.000 0.264 136 G C -0.062 174.656 174.900 -0.302 0.000 1.060 136 G CA -0.350 44.590 45.100 -0.268 0.000 0.833 136 G HN 0.252 nan 8.290 nan 0.000 0.498 137 F N 0.979 120.831 119.950 -0.164 0.000 2.421 137 F HA 0.436 6.151 4.527 1.981 0.000 0.337 137 F C 1.071 176.846 175.800 -0.042 0.000 1.105 137 F CA -1.272 56.624 58.000 -0.173 0.000 1.049 137 F CB 1.121 39.942 39.000 -0.298 0.000 1.139 137 F HN 0.115 nan 8.300 nan 0.000 0.479 138 H N 3.770 123.129 119.070 0.482 0.000 2.690 138 H HA 0.223 5.969 4.556 1.984 0.000 0.314 138 H C -0.891 174.694 175.328 0.428 0.000 1.069 138 H CA -0.144 56.105 56.048 0.334 0.000 1.436 138 H CB 0.600 30.491 29.762 0.216 0.000 1.462 138 H HN 0.676 nan 8.280 nan 0.000 0.511 139 Y N 0.397 120.840 120.300 0.237 0.000 2.609 139 Y HA 0.442 6.183 4.550 1.985 0.000 0.336 139 Y C -1.241 174.695 175.900 0.058 0.000 1.129 139 Y CA -1.238 56.955 58.100 0.154 0.000 1.040 139 Y CB 1.405 39.918 38.460 0.089 0.000 1.310 139 Y HN 0.326 nan 8.280 nan 0.000 0.460 140 N N 0.688 119.436 118.700 0.080 0.000 2.335 140 N HA 0.564 6.494 4.740 1.982 0.000 0.304 140 N C -1.414 174.044 175.510 -0.087 0.000 1.135 140 N CA -0.657 52.348 53.050 -0.075 0.000 0.817 140 N CB 2.355 40.813 38.487 -0.047 0.000 1.294 140 N HN 0.765 nan 8.380 nan 0.000 0.497 141 T N 1.066 115.499 114.554 -0.203 0.000 2.829 141 T HA 0.554 6.093 4.350 1.982 0.000 0.280 141 T C 0.167 174.529 174.700 -0.564 0.000 0.999 141 T CA -0.415 61.434 62.100 -0.419 0.000 0.983 141 T CB 1.093 69.656 68.868 -0.508 0.000 0.968 141 T HN 0.254 nan 8.240 nan 0.000 0.446 142 I N 3.203 123.339 120.570 -0.723 0.000 2.382 142 I HA 0.339 5.699 4.170 1.982 0.000 0.285 142 I C -0.906 174.923 176.117 -0.480 0.000 1.007 142 I CA -0.711 60.260 61.300 -0.547 0.000 1.142 142 I CB 0.897 38.504 38.000 -0.655 0.000 1.289 142 I HN 0.580 nan 8.210 nan 0.000 0.453 143 F N 6.861 126.727 119.950 -0.140 0.000 2.405 143 F HA 0.309 6.025 4.527 1.981 0.000 0.358 143 F C 0.570 176.308 175.800 -0.103 0.000 1.151 143 F CA -0.352 57.576 58.000 -0.120 0.000 1.161 143 F CB 0.195 39.104 39.000 -0.152 0.000 1.245 143 F HN 0.211 nan 8.300 nan 0.000 0.545 144 L N 2.998 124.236 121.223 0.026 0.000 2.483 144 L HA 0.077 5.607 4.340 1.982 0.000 0.275 144 L C 0.370 177.252 176.870 0.019 0.000 1.220 144 L CA 0.198 54.980 54.840 -0.096 0.000 0.833 144 L CB 0.385 42.194 42.059 -0.417 0.000 1.102 144 L HN 0.507 nan 8.230 nan 0.000 0.490 145 D N 1.151 121.526 120.400 -0.041 0.000 2.454 145 D HA 0.157 5.986 4.640 1.982 0.000 0.247 145 D C 0.465 176.808 176.300 0.071 0.000 1.129 145 D CA -0.429 53.631 54.000 0.100 0.000 0.877 145 D CB 0.911 41.750 40.800 0.065 0.000 1.082 145 D HN 0.240 nan 8.370 nan 0.000 0.537 146 F N 2.419 122.397 119.950 0.047 0.000 2.293 146 F HA -0.067 5.649 4.527 1.982 0.000 0.300 146 F C 2.071 177.935 175.800 0.106 0.000 1.086 146 F CA 0.561 58.554 58.000 -0.011 0.000 1.375 146 F CB -0.406 38.386 39.000 -0.347 0.000 1.045 146 F HN 0.329 nan 8.300 nan 0.000 0.516 147 N N -0.129 118.715 118.700 0.241 0.000 2.289 147 N HA -0.109 5.820 4.740 1.982 0.000 0.184 147 N C 1.353 176.936 175.510 0.122 0.000 1.016 147 N CA 0.717 53.862 53.050 0.158 0.000 0.872 147 N CB -0.209 38.347 38.487 0.115 0.000 0.973 147 N HN 0.069 nan 8.380 nan 0.000 0.433 148 L N -0.914 120.373 121.223 0.106 0.000 2.567 148 L HA 0.316 5.845 4.340 1.982 0.000 0.225 148 L C 1.166 178.066 176.870 0.049 0.000 1.119 148 L CA 0.267 55.144 54.840 0.062 0.000 0.871 148 L CB -0.725 41.357 42.059 0.040 0.000 1.036 148 L HN 0.187 nan 8.230 nan 0.000 0.459 149 G N -0.242 108.618 108.800 0.101 0.000 2.225 149 G HA2 -0.288 4.861 3.960 1.982 0.000 0.264 149 G HA3 -0.288 4.861 3.960 1.982 0.000 0.264 149 G C 0.947 175.804 174.900 -0.071 0.000 1.060 149 G CA 0.496 45.616 45.100 0.032 0.000 0.833 149 G HN 0.439 nan 8.290 nan 0.000 0.498 150 E N -0.986 119.183 120.200 -0.050 0.000 2.216 150 E HA -0.075 5.464 4.350 1.982 0.000 0.192 150 E C 1.939 178.380 176.600 -0.265 0.000 0.988 150 E CA 1.169 57.471 56.400 -0.163 0.000 0.834 150 E CB -0.146 29.433 29.700 -0.203 0.000 0.772 150 E HN 1.017 nan 8.360 nan 0.000 0.479 151 H N -0.333 118.430 119.070 -0.512 0.000 2.524 151 H HA 0.137 5.882 4.556 1.982 0.000 0.282 151 H C 1.851 177.176 175.328 -0.004 0.000 1.016 151 H CA 0.289 56.110 56.048 -0.378 0.000 1.270 151 H CB -0.008 29.498 29.762 -0.426 0.000 1.394 151 H HN -0.067 nan 8.280 nan 0.000 0.568 152 R N 1.002 121.239 120.500 -0.438 0.000 2.200 152 R HA 0.210 5.739 4.340 1.982 0.000 0.208 152 R C 0.770 176.983 176.300 -0.145 0.000 1.033 152 R CA 0.355 56.268 56.100 -0.311 0.000 1.000 152 R CB 0.213 30.312 30.300 -0.334 0.000 0.906 152 R HN 0.300 nan 8.270 nan 0.000 0.462 153 A N 3.571 126.326 122.820 -0.109 0.000 2.550 153 A HA 0.006 5.515 4.320 1.982 0.000 0.263 153 A C -1.349 176.184 177.584 -0.085 0.000 1.065 153 A CA -0.799 51.194 52.037 -0.072 0.000 0.786 153 A CB -0.004 18.973 19.000 -0.038 0.000 0.985 153 A HN 0.107 nan 8.150 nan 0.000 0.518 154 P HA -0.231 nan 4.420 nan 0.000 0.217 154 P C 0.734 177.890 177.300 -0.240 0.000 1.148 154 P CA 1.701 64.707 63.100 -0.157 0.000 0.834 154 P CB 0.263 31.882 31.700 -0.134 0.000 0.783 155 E N -1.003 119.006 120.200 -0.318 0.000 2.110 155 E HA -0.139 5.401 4.350 1.982 0.000 0.193 155 E C 1.838 178.048 176.600 -0.649 0.000 0.988 155 E CA 0.868 56.870 56.400 -0.663 0.000 0.804 155 E CB -0.996 28.079 29.700 -1.043 0.000 0.745 155 E HN 0.246 nan 8.360 nan 0.000 0.458 156 F N 0.448 120.107 119.950 -0.484 0.000 2.098 156 F HA -0.102 5.614 4.527 1.981 0.000 0.294 156 F C 2.166 177.777 175.800 -0.315 0.000 1.107 156 F CA 0.803 58.574 58.000 -0.382 0.000 1.234 156 F CB -0.566 38.238 39.000 -0.327 0.000 1.002 156 F HN -0.078 nan 8.300 nan 0.000 0.472 157 V N -0.349 119.342 119.914 -0.372 0.000 2.982 157 V HA -0.234 5.075 4.120 1.982 0.000 0.265 157 V C 2.029 177.856 176.094 -0.446 0.000 1.122 157 V CA 2.276 64.316 62.300 -0.433 0.000 1.143 157 V CB -0.757 30.925 31.823 -0.236 0.000 0.726 157 V HN 0.467 nan 8.190 nan 0.000 0.507 158 S N -1.022 114.439 115.700 -0.398 0.000 2.425 158 S HA -0.035 5.624 4.470 1.982 0.000 0.225 158 S C 1.766 176.183 174.600 -0.304 0.000 1.024 158 S CA 1.209 59.224 58.200 -0.308 0.000 0.951 158 S CB 0.447 63.494 63.200 -0.256 0.000 0.796 158 S HN 0.491 nan 8.310 nan 0.000 0.498 159 V N 1.863 121.553 119.914 -0.374 0.000 2.407 159 V HA 0.067 5.376 4.120 1.982 0.000 0.245 159 V C 0.706 176.547 176.094 -0.421 0.000 1.041 159 V CA 1.055 63.191 62.300 -0.274 0.000 1.040 159 V CB -0.401 31.291 31.823 -0.218 0.000 0.671 159 V HN 0.413 nan 8.190 nan 0.000 0.455 160 N N 0.053 118.288 118.700 -0.776 0.000 2.576 160 N HA 0.261 6.190 4.740 1.982 0.000 0.269 160 N C -1.898 173.092 175.510 -0.867 0.000 1.058 160 N CA -2.071 50.472 53.050 -0.844 0.000 0.860 160 N CB 2.028 40.142 38.487 -0.621 0.000 1.249 160 N HN -0.043 nan 8.380 nan 0.000 0.525 161 P HA -0.136 nan 4.420 nan 0.000 0.223 161 P C 0.498 177.483 177.300 -0.525 0.000 1.144 161 P CA 1.092 63.778 63.100 -0.690 0.000 0.783 161 P CB 0.435 31.709 31.700 -0.710 0.000 0.771 162 N N -0.232 118.120 118.700 -0.581 0.000 2.446 162 N HA 0.024 5.953 4.740 1.982 0.000 0.179 162 N C 0.579 176.057 175.510 -0.053 0.000 1.054 162 N CA 0.723 53.630 53.050 -0.237 0.000 0.905 162 N CB -0.078 38.353 38.487 -0.092 0.000 0.973 162 N HN -0.117 nan 8.380 nan 0.000 0.448 163 A N 0.273 123.046 122.820 -0.078 0.000 2.925 163 A HA -0.182 5.327 4.320 1.982 0.000 0.265 163 A C -0.078 177.797 177.584 0.486 0.000 1.419 163 A CA 0.985 53.159 52.037 0.228 0.000 0.807 163 A CB -1.466 17.675 19.000 0.236 0.000 1.043 163 A HN 0.367 nan 8.150 nan 0.000 0.600 164 R N -1.493 119.242 120.500 0.391 0.000 2.912 164 R HA 0.772 6.301 4.340 1.982 0.000 0.262 164 R C 0.082 176.673 176.300 0.485 0.000 1.057 164 R CA -0.055 56.297 56.100 0.419 0.000 0.981 164 R CB 1.558 31.998 30.300 0.233 0.000 1.201 164 R HN 1.014 nan 8.270 nan 0.000 0.484 165 V N -0.797 119.374 119.914 0.428 0.000 2.881 165 V HA 0.804 6.113 4.120 1.982 0.000 0.316 165 V C -2.144 174.101 176.094 0.252 0.000 1.070 165 V CA -2.005 60.523 62.300 0.380 0.000 0.976 165 V CB 1.651 33.694 31.823 0.366 0.000 1.038 165 V HN 0.707 nan 8.190 nan 0.000 0.446 166 P HA 0.708 nan 4.420 nan 0.000 0.278 166 P C -0.844 176.610 177.300 0.256 0.000 1.258 166 P CA -0.375 62.849 63.100 0.206 0.000 0.811 166 P CB 1.891 33.645 31.700 0.091 0.000 1.063 167 A N 1.089 124.095 122.820 0.311 0.000 2.549 167 A HA 0.657 6.166 4.320 1.982 0.000 0.297 167 A C -1.777 175.998 177.584 0.318 0.000 1.061 167 A CA -0.617 51.609 52.037 0.315 0.000 0.690 167 A CB 1.332 20.521 19.000 0.317 0.000 1.287 167 A HN 0.520 nan 8.150 nan 0.000 0.402 168 L N 2.232 123.580 121.223 0.209 0.000 2.409 168 L HA 0.727 6.256 4.340 1.982 0.000 0.272 168 L C -1.383 175.553 176.870 0.111 0.000 0.980 168 L CA -0.267 54.654 54.840 0.136 0.000 0.826 168 L CB 1.418 43.505 42.059 0.048 0.000 1.268 168 L HN 0.620 nan 8.230 nan 0.000 0.407 169 I N 4.243 124.849 120.570 0.060 0.000 2.321 169 I HA 0.267 5.626 4.170 1.982 0.000 0.291 169 I C -0.513 175.406 176.117 -0.330 0.000 0.998 169 I CA -0.381 60.867 61.300 -0.087 0.000 1.227 169 I CB 1.317 39.270 38.000 -0.079 0.000 1.368 169 I HN 0.553 nan 8.210 nan 0.000 0.466 170 D N 6.476 126.740 120.400 -0.226 0.000 2.441 170 D HA 0.086 5.915 4.640 1.982 0.000 0.221 170 D C 1.143 177.225 176.300 -0.362 0.000 1.156 170 D CA -0.150 53.654 54.000 -0.327 0.000 0.896 170 D CB 0.523 41.300 40.800 -0.039 0.000 1.028 170 D HN 0.439 nan 8.370 nan 0.000 0.509 171 H N 2.551 121.449 119.070 -0.287 0.000 2.387 171 H HA -0.079 5.667 4.556 1.983 0.000 0.299 171 H C 1.907 177.129 175.328 -0.177 0.000 1.090 171 H CA 1.355 57.293 56.048 -0.183 0.000 1.332 171 H CB -0.213 29.454 29.762 -0.159 0.000 1.386 171 H HN 0.567 nan 8.280 nan 0.000 0.516 172 G N 0.509 109.214 108.800 -0.159 0.000 2.450 172 G HA2 -0.199 4.950 3.960 1.982 0.000 0.220 172 G HA3 -0.199 4.950 3.960 1.982 0.000 0.220 172 G C 1.199 176.065 174.900 -0.058 0.000 1.130 172 G CA 0.268 45.303 45.100 -0.107 0.000 0.760 172 G HN 0.289 nan 8.290 nan 0.000 0.557 173 M N 1.753 121.317 119.600 -0.060 0.000 3.443 173 M HA 0.180 5.849 4.480 1.982 0.000 0.228 173 M C -0.340 175.961 176.300 0.002 0.000 1.227 173 M CA -0.184 55.110 55.300 -0.010 0.000 1.321 173 M CB 0.272 32.888 32.600 0.026 0.000 1.134 173 M HN 0.007 nan 8.290 nan 0.000 0.567 174 D N 0.983 121.388 120.400 0.007 0.000 2.699 174 D HA -0.184 5.645 4.640 1.982 0.000 0.239 174 D C -0.349 175.977 176.300 0.042 0.000 1.136 174 D CA 0.656 54.669 54.000 0.023 0.000 0.668 174 D CB -1.505 39.306 40.800 0.020 0.000 1.060 174 D HN 0.567 nan 8.370 nan 0.000 0.429 175 N N -1.422 117.315 118.700 0.062 0.000 2.727 175 N HA -0.228 5.701 4.740 1.982 0.000 0.249 175 N C 0.065 175.606 175.510 0.051 0.000 1.048 175 N CA 0.427 53.537 53.050 0.101 0.000 0.714 175 N CB -1.053 37.534 38.487 0.166 0.000 0.959 175 N HN 0.502 nan 8.380 nan 0.000 0.544 176 L N 0.053 121.276 121.223 0.001 0.000 2.514 176 L HA 0.248 5.777 4.340 1.982 0.000 0.280 176 L C 0.624 177.483 176.870 -0.018 0.000 1.223 176 L CA 0.469 55.301 54.840 -0.014 0.000 0.864 176 L CB 0.845 42.877 42.059 -0.045 0.000 1.118 176 L HN 0.199 nan 8.230 nan 0.000 0.494 177 S N 4.300 120.006 115.700 0.010 0.000 2.503 177 S HA 0.832 6.491 4.470 1.982 0.000 0.301 177 S C -0.776 173.852 174.600 0.047 0.000 1.087 177 S CA -0.603 57.629 58.200 0.053 0.000 1.042 177 S CB 0.621 63.876 63.200 0.092 0.000 1.043 177 S HN 0.448 nan 8.310 nan 0.000 0.489 178 I N 5.334 125.942 120.570 0.062 0.000 2.569 178 I HA 0.564 5.923 4.170 1.982 0.000 0.290 178 I C -0.456 175.754 176.117 0.154 0.000 1.088 178 I CA -0.522 60.793 61.300 0.025 0.000 1.047 178 I CB 1.695 39.605 38.000 -0.150 0.000 1.237 178 I HN 0.683 nan 8.210 nan 0.000 0.421 179 W N 3.386 124.652 121.300 -0.057 0.000 2.804 179 W HA 0.738 6.591 4.660 1.988 0.000 0.352 179 W C -0.648 175.857 176.519 -0.023 0.000 1.153 179 W CA -1.069 56.255 57.345 -0.036 0.000 1.119 179 W CB 0.462 29.884 29.460 -0.064 0.000 1.448 179 W HN 0.498 nan 8.180 nan 0.000 0.600 180 E N 0.434 120.723 120.200 0.148 0.000 7.494 180 E HA -0.197 5.342 4.350 1.982 0.000 0.356 180 E C 1.202 177.773 176.600 -0.049 0.000 0.670 180 E CA 0.982 57.379 56.400 -0.006 0.000 1.219 180 E CB -0.842 28.726 29.700 -0.220 0.000 0.933 180 E HN 0.648 nan 8.360 nan 0.000 0.264 181 S N 1.923 117.620 115.700 -0.005 0.000 2.387 181 S HA -0.210 5.449 4.470 1.982 0.000 0.230 181 S C 1.820 176.363 174.600 -0.095 0.000 1.035 181 S CA 1.753 59.939 58.200 -0.024 0.000 1.014 181 S CB -0.234 62.983 63.200 0.028 0.000 0.836 181 S HN 0.680 nan 8.310 nan 0.000 0.466 182 G N 1.078 109.787 108.800 -0.152 0.000 2.422 182 G HA2 0.174 5.323 3.960 1.982 0.000 0.218 182 G HA3 0.174 5.323 3.960 1.982 0.000 0.218 182 G C 1.628 176.385 174.900 -0.239 0.000 1.140 182 G CA 0.726 45.681 45.100 -0.242 0.000 0.775 182 G HN 0.817 nan 8.290 nan 0.000 0.545 183 A N 0.649 123.337 122.820 -0.220 0.000 1.929 183 A HA 0.183 5.692 4.320 1.982 0.000 0.216 183 A C 2.349 179.854 177.584 -0.132 0.000 1.176 183 A CA 0.860 52.778 52.037 -0.199 0.000 0.628 183 A CB -0.250 18.582 19.000 -0.281 0.000 0.816 183 A HN 0.350 nan 8.150 nan 0.000 0.444 184 I N -0.034 120.467 120.570 -0.116 0.000 2.226 184 I HA -0.258 5.101 4.170 1.982 0.000 0.245 184 I C 2.368 178.446 176.117 -0.065 0.000 1.100 184 I CA 1.020 62.283 61.300 -0.061 0.000 1.374 184 I CB -0.366 37.601 38.000 -0.056 0.000 1.057 184 I HN 0.294 nan 8.210 nan 0.000 0.413 185 L N 0.309 121.459 121.223 -0.122 0.000 1.989 185 L HA -0.244 5.285 4.340 1.982 0.000 0.211 185 L C 2.612 179.338 176.870 -0.241 0.000 1.071 185 L CA 1.659 56.398 54.840 -0.168 0.000 0.749 185 L CB -0.719 41.237 42.059 -0.171 0.000 0.890 185 L HN 0.310 nan 8.230 nan 0.000 0.431 186 L N -1.079 119.992 121.223 -0.255 0.000 2.131 186 L HA -0.267 5.262 4.340 1.982 0.000 0.210 186 L C 2.719 179.445 176.870 -0.241 0.000 1.092 186 L CA 1.128 55.759 54.840 -0.349 0.000 0.759 186 L CB -0.821 41.106 42.059 -0.220 0.000 0.903 186 L HN 0.434 nan 8.230 nan 0.000 0.435 187 H N 0.570 119.528 119.070 -0.187 0.000 2.357 187 H HA -0.109 5.636 4.556 1.981 0.000 0.301 187 H C 2.309 177.590 175.328 -0.078 0.000 1.082 187 H CA 1.412 57.395 56.048 -0.108 0.000 1.342 187 H CB 0.229 29.944 29.762 -0.078 0.000 1.389 187 H HN 0.271 nan 8.280 nan 0.000 0.511 188 L N 0.853 121.990 121.223 -0.144 0.000 1.994 188 L HA -0.165 5.364 4.340 1.982 0.000 0.208 188 L C 3.072 179.921 176.870 -0.035 0.000 1.071 188 L CA 1.412 56.202 54.840 -0.083 0.000 0.745 188 L CB -0.492 41.549 42.059 -0.030 0.000 0.892 188 L HN 0.221 nan 8.230 nan 0.000 0.431 189 V N -3.077 116.716 119.914 -0.201 0.000 2.490 189 V HA -0.203 5.106 4.120 1.982 0.000 0.250 189 V C 2.148 178.176 176.094 -0.111 0.000 1.061 189 V CA 1.890 64.054 62.300 -0.227 0.000 1.064 189 V CB -0.805 30.677 31.823 -0.568 0.000 0.670 189 V HN 0.453 nan 8.190 nan 0.000 0.461 190 N N 1.017 119.597 118.700 -0.201 0.000 2.106 190 N HA -0.192 5.737 4.740 1.982 0.000 0.188 190 N C 1.949 177.508 175.510 0.082 0.000 1.029 190 N CA 2.091 55.149 53.050 0.014 0.000 0.848 190 N CB -0.205 38.261 38.487 -0.035 0.000 1.007 190 N HN 0.641 nan 8.380 nan 0.000 0.423 191 K N -0.197 120.181 120.400 -0.037 0.000 2.057 191 K HA -0.183 5.326 4.320 1.982 0.000 0.207 191 K C 2.122 178.835 176.600 0.188 0.000 1.049 191 K CA 1.039 57.333 56.287 0.011 0.000 0.931 191 K CB -0.248 32.185 32.500 -0.111 0.000 0.714 191 K HN 0.143 nan 8.250 nan 0.000 0.440 192 Y N -0.031 120.369 120.300 0.166 0.000 2.181 192 Y HA -0.306 5.434 4.550 1.984 0.000 0.288 192 Y C 2.173 178.154 175.900 0.136 0.000 1.146 192 Y CA 1.957 60.137 58.100 0.134 0.000 1.164 192 Y CB -0.394 38.053 38.460 -0.021 0.000 0.982 192 Y HN 0.213 nan 8.280 nan 0.000 0.515 193 Y N 1.087 121.513 120.300 0.211 0.000 2.224 193 Y HA -0.169 5.576 4.550 1.992 0.000 0.289 193 Y C 1.994 177.927 175.900 0.055 0.000 1.146 193 Y CA 1.861 60.058 58.100 0.161 0.000 1.182 193 Y CB -0.434 38.193 38.460 0.278 0.000 0.983 193 Y HN 0.053 nan 8.280 nan 0.000 0.524 194 K N -0.216 120.078 120.400 -0.176 0.000 2.366 194 K HA -0.078 5.432 4.320 1.982 0.000 0.198 194 K C 1.761 178.240 176.600 -0.201 0.000 1.044 194 K CA 1.052 57.169 56.287 -0.284 0.000 0.973 194 K CB 0.052 32.480 32.500 -0.119 0.000 0.767 194 K HN 0.363 nan 8.250 nan 0.000 0.475 195 E N -0.654 119.450 120.200 -0.159 0.000 2.400 195 E HA -0.049 5.490 4.350 1.982 0.000 0.195 195 E C 1.185 177.662 176.600 -0.205 0.000 1.012 195 E CA 1.043 57.357 56.400 -0.144 0.000 0.875 195 E CB 0.621 30.268 29.700 -0.089 0.000 0.859 195 E HN 0.300 nan 8.360 nan 0.000 0.498 196 T N -5.573 108.818 114.554 -0.272 0.000 2.993 196 T HA 0.273 5.813 4.350 1.982 0.000 0.260 196 T C 1.485 176.110 174.700 -0.125 0.000 0.939 196 T CA 0.449 62.405 62.100 -0.240 0.000 0.886 196 T CB 0.961 69.572 68.868 -0.428 0.000 1.209 196 T HN 0.137 nan 8.240 nan 0.000 0.518 197 G N 1.989 110.706 108.800 -0.138 0.000 2.184 197 G HA2 -0.282 4.867 3.960 1.982 0.000 0.264 197 G HA3 -0.282 4.867 3.960 1.982 0.000 0.264 197 G C -0.069 174.974 174.900 0.239 0.000 0.975 197 G CA 0.248 45.325 45.100 -0.038 0.000 0.642 197 G HN 0.896 nan 8.290 nan 0.000 0.536 198 N N 0.967 119.816 118.700 0.249 0.000 2.444 198 N HA 0.470 6.399 4.740 1.982 0.000 0.262 198 N C -2.516 173.267 175.510 0.456 0.000 0.974 198 N CA -1.922 51.309 53.050 0.302 0.000 0.933 198 N CB 1.907 40.527 38.487 0.220 0.000 1.137 198 N HN 0.021 nan 8.380 nan 0.000 0.498 199 P HA 0.059 nan 4.420 nan 0.000 0.220 199 P C -0.008 177.399 177.300 0.178 0.000 1.806 199 P CA -0.107 63.102 63.100 0.181 0.000 0.976 199 P CB -0.047 31.528 31.700 -0.209 0.000 1.952 200 L N 2.911 124.257 121.223 0.205 0.000 2.584 200 L HA -0.037 5.492 4.340 1.982 0.000 0.272 200 L C 1.313 178.143 176.870 -0.065 0.000 1.195 200 L CA 0.520 55.347 54.840 -0.021 0.000 0.920 200 L CB -0.244 41.638 42.059 -0.296 0.000 1.173 200 L HN 0.334 nan 8.230 nan 0.000 0.489 201 L N 3.709 124.892 121.223 -0.066 0.000 4.696 201 L HA -0.313 5.216 4.340 1.982 0.000 0.425 201 L C 0.401 177.357 176.870 0.143 0.000 1.115 201 L CA 0.951 55.761 54.840 -0.051 0.000 0.996 201 L CB -1.711 40.268 42.059 -0.133 0.000 2.077 201 L HN 0.757 nan 8.230 nan 0.000 0.792 202 W N -0.902 120.334 121.300 -0.107 0.000 4.237 202 W HA 0.621 6.459 4.660 1.963 0.000 0.515 202 W C -0.170 176.284 176.519 -0.109 0.000 2.417 202 W CA 0.231 57.524 57.345 -0.088 0.000 1.010 202 W CB 1.520 30.931 29.460 -0.081 0.000 2.322 202 W HN -0.149 nan 8.180 nan 0.000 0.583 203 S N 0.437 115.862 115.700 -0.457 0.000 2.608 203 S HA 0.055 5.715 4.470 1.982 0.000 0.285 203 S C -0.605 173.520 174.600 -0.791 0.000 1.108 203 S CA -0.101 57.771 58.200 -0.546 0.000 0.858 203 S CB 0.716 63.626 63.200 -0.484 0.000 1.077 203 S HN 0.488 nan 8.310 nan 0.000 0.450 204 D N 1.619 121.678 120.400 -0.567 0.000 2.339 204 D HA 0.147 5.976 4.640 1.982 0.000 0.217 204 D C 0.148 176.271 176.300 -0.295 0.000 1.050 204 D CA 0.103 53.781 54.000 -0.537 0.000 0.856 204 D CB -0.167 40.426 40.800 -0.344 0.000 0.922 204 D HN 0.467 nan 8.370 nan 0.000 0.518 205 D N 0.259 120.481 120.400 -0.297 0.000 2.280 205 D HA 0.091 5.920 4.640 1.982 0.000 0.236 205 D C 1.194 177.361 176.300 -0.223 0.000 1.082 205 D CA -0.741 53.141 54.000 -0.196 0.000 0.834 205 D CB 1.372 42.084 40.800 -0.146 0.000 1.100 205 D HN -0.137 nan 8.370 nan 0.000 0.486 206 L N 5.187 126.322 121.223 -0.146 0.000 2.021 206 L HA -0.161 5.368 4.340 1.982 0.000 0.215 206 L C 1.939 178.739 176.870 -0.116 0.000 1.074 206 L CA 2.701 57.469 54.840 -0.120 0.000 0.760 206 L CB -0.943 41.083 42.059 -0.054 0.000 0.889 206 L HN 0.579 nan 8.230 nan 0.000 0.433 207 A N -0.766 121.999 122.820 -0.091 0.000 1.873 207 A HA -0.278 5.231 4.320 1.982 0.000 0.218 207 A C 2.061 179.598 177.584 -0.079 0.000 1.193 207 A CA 2.143 54.140 52.037 -0.066 0.000 0.629 207 A CB -1.091 17.880 19.000 -0.049 0.000 0.826 207 A HN 0.576 nan 8.150 nan 0.000 0.447 208 D N -0.623 119.704 120.400 -0.122 0.000 2.144 208 D HA -0.126 5.703 4.640 1.982 0.000 0.199 208 D C 2.260 178.446 176.300 -0.191 0.000 0.984 208 D CA 1.326 55.249 54.000 -0.128 0.000 0.834 208 D CB -0.364 40.336 40.800 -0.167 0.000 0.955 208 D HN 0.650 nan 8.370 nan 0.000 0.465 209 Q N 0.158 119.750 119.800 -0.347 0.000 2.084 209 Q HA -0.113 5.417 4.340 1.982 0.000 0.202 209 Q C 2.278 178.236 176.000 -0.070 0.000 0.978 209 Q CA 1.640 57.150 55.803 -0.487 0.000 0.844 209 Q CB -0.143 28.239 28.738 -0.593 0.000 0.898 209 Q HN 0.314 nan 8.270 nan 0.000 0.426 210 S N 0.531 116.216 115.700 -0.025 0.000 2.399 210 S HA -0.152 5.507 4.470 1.982 0.000 0.231 210 S C 1.874 176.522 174.600 0.080 0.000 1.022 210 S CA 0.719 58.950 58.200 0.051 0.000 0.983 210 S CB -0.098 63.109 63.200 0.013 0.000 0.803 210 S HN 0.229 nan 8.310 nan 0.000 0.480 211 Q N 1.185 121.028 119.800 0.072 0.000 2.123 211 Q HA 0.199 5.728 4.340 1.982 0.000 0.199 211 Q C 2.321 178.499 176.000 0.296 0.000 0.966 211 Q CA 1.028 56.912 55.803 0.134 0.000 0.845 211 Q CB -0.549 28.280 28.738 0.151 0.000 0.907 211 Q HN 0.632 nan 8.270 nan 0.000 0.439 212 I N 0.986 121.727 120.570 0.284 0.000 2.315 212 I HA -0.282 5.077 4.170 1.982 0.000 0.248 212 I C 1.712 178.092 176.117 0.439 0.000 1.117 212 I CA 1.033 62.580 61.300 0.412 0.000 1.404 212 I CB -0.301 37.948 38.000 0.415 0.000 1.071 212 I HN 0.268 nan 8.210 nan 0.000 0.419 213 N N 0.754 119.687 118.700 0.388 0.000 2.188 213 N HA -0.124 5.805 4.740 1.982 0.000 0.184 213 N C 2.030 177.792 175.510 0.419 0.000 1.018 213 N CA 0.997 54.292 53.050 0.408 0.000 0.858 213 N CB -0.160 38.584 38.487 0.429 0.000 0.989 213 N HN 0.312 nan 8.380 nan 0.000 0.426 214 A N 0.960 123.931 122.820 0.252 0.000 1.873 214 A HA -0.179 5.330 4.320 1.982 0.000 0.218 214 A C 1.774 179.430 177.584 0.120 0.000 1.193 214 A CA 1.319 53.408 52.037 0.086 0.000 0.629 214 A CB -1.156 17.755 19.000 -0.148 0.000 0.826 214 A HN 0.447 nan 8.150 nan 0.000 0.447 215 W N -0.733 120.732 121.300 0.274 0.000 2.355 215 W HA -0.098 4.607 4.660 0.074 0.000 0.309 215 W C 2.080 178.803 176.519 0.340 0.000 1.206 215 W CA 0.973 58.541 57.345 0.372 0.000 1.284 215 W CB -0.466 29.210 29.460 0.361 0.000 1.145 215 W HN 0.377 nan 8.180 nan 0.000 0.502 216 L N -0.699 120.788 121.223 0.440 0.000 2.042 216 L HA -0.173 5.356 4.340 1.982 0.000 0.210 216 L C 1.988 178.864 176.870 0.009 0.000 1.076 216 L CA 1.866 56.799 54.840 0.155 0.000 0.749 216 L CB -1.212 40.875 42.059 0.046 0.000 0.893 216 L HN -0.032 nan 8.230 nan 0.000 0.432 217 F N -1.800 118.225 119.950 0.125 0.000 2.206 217 F HA -0.178 5.526 4.527 1.963 0.000 0.298 217 F C 2.219 178.076 175.800 0.094 0.000 1.090 217 F CA 1.490 59.533 58.000 0.072 0.000 1.323 217 F CB -0.457 38.580 39.000 0.062 0.000 1.028 217 F HN 0.183 nan 8.300 nan 0.000 0.492 218 F N 0.903 120.961 119.950 0.179 0.000 2.134 218 F HA -0.211 5.499 4.527 1.972 0.000 0.299 218 F C 2.549 178.383 175.800 0.057 0.000 1.097 218 F CA 1.609 59.674 58.000 0.107 0.000 1.264 218 F CB -0.742 38.312 39.000 0.090 0.000 1.001 218 F HN -0.069 nan 8.300 nan 0.000 0.479 219 Q N 0.376 120.058 119.800 -0.197 0.000 2.046 219 Q HA -0.163 5.367 4.340 1.982 0.000 0.200 219 Q C 2.264 177.996 176.000 -0.448 0.000 0.975 219 Q CA 2.639 58.077 55.803 -0.609 0.000 0.836 219 Q CB -0.759 27.350 28.738 -1.049 0.000 0.896 219 Q HN 0.557 nan 8.270 nan 0.000 0.428 220 T N -2.007 112.372 114.554 -0.290 0.000 3.035 220 T HA -0.031 5.508 4.350 1.982 0.000 0.268 220 T C 1.713 176.303 174.700 -0.183 0.000 1.109 220 T CA 1.413 63.367 62.100 -0.243 0.000 1.119 220 T CB -0.157 68.596 68.868 -0.191 0.000 0.900 220 T HN 0.265 nan 8.240 nan 0.000 0.503 221 S N -0.980 114.653 115.700 -0.112 0.000 2.603 221 S HA 0.521 6.181 4.470 1.982 0.000 0.232 221 S C 1.726 176.283 174.600 -0.072 0.000 1.016 221 S CA 0.179 58.352 58.200 -0.045 0.000 0.976 221 S CB 0.378 63.630 63.200 0.086 0.000 0.921 221 S HN 0.568 nan 8.310 nan 0.000 0.516 222 G N 0.153 108.847 108.800 -0.177 0.000 2.709 222 G HA2 0.162 5.311 3.960 1.982 0.000 0.197 222 G HA3 0.162 5.311 3.960 1.982 0.000 0.197 222 G C 1.089 175.820 174.900 -0.281 0.000 1.111 222 G CA 0.131 45.125 45.100 -0.177 0.000 0.716 222 G HN 0.511 nan 8.290 nan 0.000 0.754 223 H N 0.745 119.466 119.070 -0.583 0.000 2.284 223 H HA 0.199 5.952 4.556 1.995 0.000 0.314 223 H C 2.815 177.800 175.328 -0.571 0.000 1.058 223 H CA 1.121 56.843 56.048 -0.544 0.000 1.394 223 H CB 0.148 29.539 29.762 -0.619 0.000 1.431 223 H HN 0.204 nan 8.280 nan 0.000 0.537 224 A N 1.658 123.907 122.820 -0.952 0.000 1.873 224 A HA -0.133 5.376 4.320 1.982 0.000 0.218 224 A C -0.188 176.879 177.584 -0.861 0.000 1.193 224 A CA 1.954 53.095 52.037 -1.493 0.000 0.629 224 A CB -1.562 16.569 19.000 -1.448 0.000 0.826 224 A HN 0.451 nan 8.150 nan 0.000 0.447 225 P HA -0.143 nan 4.420 nan 0.000 0.216 225 P C 1.606 178.763 177.300 -0.237 0.000 1.153 225 P CA 1.198 64.132 63.100 -0.278 0.000 0.848 225 P CB -0.135 31.457 31.700 -0.180 0.000 0.787 226 M N -1.436 118.037 119.600 -0.210 0.000 2.175 226 M HA -0.070 5.599 4.480 1.982 0.000 0.264 226 M C 2.182 178.439 176.300 -0.071 0.000 1.063 226 M CA 1.485 56.729 55.300 -0.094 0.000 1.119 226 M CB -1.507 31.102 32.600 0.015 0.000 1.377 226 M HN -0.016 nan 8.290 nan 0.000 0.415 227 I N -0.349 120.132 120.570 -0.147 0.000 2.226 227 I HA -0.184 5.175 4.170 1.982 0.000 0.245 227 I C 2.513 178.681 176.117 0.085 0.000 1.100 227 I CA 1.335 62.632 61.300 -0.005 0.000 1.374 227 I CB -1.006 36.972 38.000 -0.036 0.000 1.057 227 I HN 0.322 nan 8.210 nan 0.000 0.413 228 G N 0.145 108.955 108.800 0.015 0.000 2.432 228 G HA2 -0.205 4.944 3.960 1.982 0.000 0.219 228 G HA3 -0.205 4.944 3.960 1.982 0.000 0.219 228 G C 1.588 176.517 174.900 0.048 0.000 1.135 228 G CA 0.370 45.526 45.100 0.093 0.000 0.767 228 G HN 0.294 nan 8.290 nan 0.000 0.550 229 Q N 0.406 120.146 119.800 -0.100 0.000 2.187 229 Q HA 0.144 5.674 4.340 1.982 0.000 0.199 229 Q C 2.890 178.962 176.000 0.119 0.000 0.957 229 Q CA 1.115 56.805 55.803 -0.189 0.000 0.857 229 Q CB -0.567 27.605 28.738 -0.943 0.000 0.929 229 Q HN 0.448 nan 8.270 nan 0.000 0.453 230 A N 1.011 123.924 122.820 0.155 0.000 1.898 230 A HA -0.112 5.397 4.320 1.982 0.000 0.216 230 A C 2.245 179.972 177.584 0.238 0.000 1.181 230 A CA 0.989 53.189 52.037 0.271 0.000 0.620 230 A CB -0.697 18.444 19.000 0.234 0.000 0.819 230 A HN 0.294 nan 8.150 nan 0.000 0.442 231 L N -1.528 119.855 121.223 0.266 0.000 2.046 231 L HA -0.206 5.324 4.340 1.982 0.000 0.208 231 L C 2.658 179.756 176.870 0.381 0.000 1.077 231 L CA 1.807 56.871 54.840 0.374 0.000 0.747 231 L CB -0.694 41.635 42.059 0.451 0.000 0.896 231 L HN 0.666 nan 8.230 nan 0.000 0.432 232 H N -0.074 119.147 119.070 0.252 0.000 2.319 232 H HA -0.213 5.532 4.556 1.982 0.000 0.299 232 H C 1.992 177.314 175.328 -0.009 0.000 1.092 232 H CA 2.037 58.185 56.048 0.167 0.000 1.302 232 H CB -0.243 29.426 29.762 -0.155 0.000 1.373 232 H HN 0.187 nan 8.280 nan 0.000 0.497 233 F N -0.137 119.790 119.950 -0.040 0.000 2.259 233 F HA 0.037 5.752 4.527 1.981 0.000 0.298 233 F C 2.862 178.574 175.800 -0.146 0.000 1.088 233 F CA 1.096 59.027 58.000 -0.115 0.000 1.358 233 F CB -0.099 38.908 39.000 0.011 0.000 1.040 233 F HN 0.110 nan 8.300 nan 0.000 0.505 234 R N -1.256 119.208 120.500 -0.060 0.000 2.236 234 R HA -0.077 5.453 4.340 1.982 0.000 0.208 234 R C 0.873 176.805 176.300 -0.613 0.000 1.036 234 R CA 1.386 57.264 56.100 -0.370 0.000 1.001 234 R CB 0.021 29.966 30.300 -0.591 0.000 0.896 234 R HN 0.358 nan 8.270 nan 0.000 0.464 235 Y N -3.044 117.078 120.300 -0.297 0.000 2.640 235 Y HA 0.188 5.927 4.550 1.981 0.000 0.274 235 Y C 0.771 176.231 175.900 -0.733 0.000 1.164 235 Y CA -0.469 57.258 58.100 -0.622 0.000 1.189 235 Y CB 0.546 38.363 38.460 -1.072 0.000 1.333 235 Y HN -0.100 nan 8.280 nan 0.000 0.494 236 F N -1.139 118.792 119.950 -0.032 0.000 2.678 236 F HA 0.207 5.922 4.527 1.981 0.000 0.305 236 F C 0.853 176.492 175.800 -0.269 0.000 1.090 236 F CA -0.264 57.668 58.000 -0.114 0.000 1.272 236 F CB -0.067 38.923 39.000 -0.016 0.000 1.060 236 F HN 0.029 nan 8.300 nan 0.000 0.576 237 H N 0.888 119.674 119.070 -0.474 0.000 2.629 237 H HA 0.031 5.776 4.556 1.983 0.000 0.357 237 H C 1.350 176.639 175.328 -0.065 0.000 1.121 237 H CA 0.337 56.164 56.048 -0.368 0.000 1.406 237 H CB 1.444 31.002 29.762 -0.340 0.000 1.456 237 H HN 0.196 nan 8.280 nan 0.000 0.579 238 S N 2.444 117.896 115.700 -0.414 0.000 2.493 238 S HA -0.156 5.504 4.470 1.982 0.000 0.243 238 S C 0.475 174.974 174.600 -0.169 0.000 0.991 238 S CA 0.829 58.877 58.200 -0.252 0.000 0.957 238 S CB -0.176 62.872 63.200 -0.252 0.000 0.756 238 S HN 0.721 nan 8.310 nan 0.000 0.521 239 Q N -0.634 119.079 119.800 -0.145 0.000 2.575 239 Q HA 0.475 6.004 4.340 1.982 0.000 0.290 239 Q C -1.491 174.602 176.000 0.156 0.000 0.963 239 Q CA -1.249 54.566 55.803 0.020 0.000 0.783 239 Q CB 1.095 29.850 28.738 0.028 0.000 1.467 239 Q HN 0.077 nan 8.270 nan 0.000 0.402 240 K N 1.757 122.224 120.400 0.111 0.000 2.258 240 K HA 0.449 5.959 4.320 1.982 0.000 0.284 240 K C -1.132 175.545 176.600 0.128 0.000 1.051 240 K CA -0.330 56.025 56.287 0.114 0.000 0.923 240 K CB 0.500 33.029 32.500 0.048 0.000 1.046 240 K HN 0.646 nan 8.250 nan 0.000 0.474 241 I N 5.121 125.779 120.570 0.148 0.000 2.563 241 I HA 0.152 5.511 4.170 1.982 0.000 0.276 241 I C 0.792 176.905 176.117 -0.006 0.000 1.074 241 I CA -0.527 60.814 61.300 0.070 0.000 1.124 241 I CB 1.577 39.614 38.000 0.062 0.000 1.225 241 I HN 0.774 nan 8.210 nan 0.000 0.482 242 A N 3.606 126.417 122.820 -0.014 0.000 1.940 242 A HA -0.187 5.322 4.320 1.982 0.000 0.219 242 A C 2.359 179.900 177.584 -0.071 0.000 1.176 242 A CA 2.373 54.389 52.037 -0.034 0.000 0.631 242 A CB -0.385 18.600 19.000 -0.025 0.000 0.814 242 A HN 0.731 nan 8.150 nan 0.000 0.446 243 S N -0.071 115.574 115.700 -0.093 0.000 2.423 243 S HA 0.107 5.767 4.470 1.982 0.000 0.231 243 S C 1.986 176.453 174.600 -0.222 0.000 1.014 243 S CA 1.146 59.268 58.200 -0.130 0.000 0.965 243 S CB -0.503 62.628 63.200 -0.115 0.000 0.785 243 S HN 0.841 nan 8.310 nan 0.000 0.495 244 A N 1.479 124.119 122.820 -0.300 0.000 1.898 244 A HA 0.192 5.701 4.320 1.982 0.000 0.214 244 A C 2.352 179.748 177.584 -0.314 0.000 1.183 244 A CA 1.230 52.946 52.037 -0.534 0.000 0.622 244 A CB -0.902 17.473 19.000 -1.041 0.000 0.824 244 A HN 0.412 nan 8.150 nan 0.000 0.444 245 V N 0.109 119.951 119.914 -0.120 0.000 2.427 245 V HA -0.244 5.065 4.120 1.982 0.000 0.248 245 V C 2.487 178.590 176.094 0.015 0.000 1.051 245 V CA 2.296 64.621 62.300 0.041 0.000 1.048 245 V CB -0.630 31.207 31.823 0.023 0.000 0.666 245 V HN 0.791 nan 8.190 nan 0.000 0.456 246 E N 0.525 120.693 120.200 -0.053 0.000 2.072 246 E HA -0.238 5.302 4.350 1.982 0.000 0.190 246 E C 2.437 178.995 176.600 -0.069 0.000 0.982 246 E CA 1.139 57.514 56.400 -0.041 0.000 0.803 246 E CB -0.167 29.502 29.700 -0.053 0.000 0.755 246 E HN 0.488 nan 8.360 nan 0.000 0.453 247 R N -0.318 120.069 120.500 -0.189 0.000 2.097 247 R HA -0.225 5.305 4.340 1.982 0.000 0.236 247 R C 2.023 178.189 176.300 -0.222 0.000 1.135 247 R CA 2.156 58.080 56.100 -0.293 0.000 0.934 247 R CB -0.620 29.337 30.300 -0.573 0.000 0.846 247 R HN 0.349 nan 8.270 nan 0.000 0.431 248 Y N 0.176 120.478 120.300 0.002 0.000 2.314 248 Y HA -0.077 5.661 4.550 1.980 0.000 0.293 248 Y C 2.641 178.586 175.900 0.075 0.000 1.129 248 Y CA 1.286 59.415 58.100 0.048 0.000 1.201 248 Y CB -0.005 38.504 38.460 0.081 0.000 0.999 248 Y HN 0.181 nan 8.280 nan 0.000 0.541 249 T N -0.563 114.108 114.554 0.195 0.000 2.857 249 T HA -0.146 5.393 4.350 1.982 0.000 0.266 249 T C 1.176 175.972 174.700 0.159 0.000 1.048 249 T CA 1.496 63.698 62.100 0.169 0.000 1.139 249 T CB -0.263 68.675 68.868 0.117 0.000 0.874 249 T HN 0.291 nan 8.240 nan 0.000 0.455 250 D N 0.794 121.261 120.400 0.113 0.000 2.117 250 D HA -0.059 5.770 4.640 1.982 0.000 0.198 250 D C 2.215 178.602 176.300 0.145 0.000 0.982 250 D CA 0.908 54.975 54.000 0.112 0.000 0.828 250 D CB -0.242 40.592 40.800 0.056 0.000 0.967 250 D HN 0.337 nan 8.370 nan 0.000 0.464 251 E N 0.577 120.860 120.200 0.138 0.000 2.110 251 E HA -0.106 5.433 4.350 1.982 0.000 0.193 251 E C 1.984 178.699 176.600 0.190 0.000 0.988 251 E CA 0.548 57.042 56.400 0.156 0.000 0.804 251 E CB -0.136 29.661 29.700 0.161 0.000 0.745 251 E HN 0.008 nan 8.360 nan 0.000 0.458 252 V N 0.828 120.873 119.914 0.218 0.000 2.407 252 V HA -0.228 5.081 4.120 1.982 0.000 0.248 252 V C 2.412 178.730 176.094 0.374 0.000 1.055 252 V CA 2.092 64.554 62.300 0.269 0.000 1.049 252 V CB -0.470 31.529 31.823 0.292 0.000 0.662 252 V HN 0.254 nan 8.190 nan 0.000 0.455 253 R N -0.588 120.118 120.500 0.344 0.000 2.075 253 R HA -0.087 5.443 4.340 1.982 0.000 0.232 253 R C 2.595 179.109 176.300 0.357 0.000 1.126 253 R CA 0.981 57.335 56.100 0.423 0.000 0.963 253 R CB -0.371 30.151 30.300 0.369 0.000 0.858 253 R HN 0.310 nan 8.270 nan 0.000 0.435 254 R N 0.896 121.552 120.500 0.259 0.000 2.083 254 R HA -0.114 5.415 4.340 1.982 0.000 0.237 254 R C 2.133 178.552 176.300 0.200 0.000 1.137 254 R CA 1.377 57.604 56.100 0.212 0.000 0.951 254 R CB -0.518 29.882 30.300 0.167 0.000 0.851 254 R HN 0.095 nan 8.270 nan 0.000 0.434 255 V N 0.004 120.036 119.914 0.196 0.000 2.295 255 V HA -0.262 5.047 4.120 1.982 0.000 0.246 255 V C 2.014 178.134 176.094 0.043 0.000 1.049 255 V CA 1.729 64.150 62.300 0.202 0.000 1.024 255 V CB -0.714 31.166 31.823 0.095 0.000 0.648 255 V HN 0.305 nan 8.190 nan 0.000 0.447 256 Y N 1.199 121.446 120.300 -0.088 0.000 2.333 256 Y HA -0.100 5.644 4.550 1.990 0.000 0.290 256 Y C 2.470 178.062 175.900 -0.513 0.000 1.144 256 Y CA 1.283 59.076 58.100 -0.511 0.000 1.228 256 Y CB -0.733 37.008 38.460 -1.198 0.000 0.985 256 Y HN 0.296 nan 8.280 nan 0.000 0.542 257 G N -0.532 108.265 108.800 -0.006 0.000 2.421 257 G HA2 -0.236 4.913 3.960 1.982 0.000 0.216 257 G HA3 -0.236 4.913 3.960 1.982 0.000 0.216 257 G C 1.755 176.731 174.900 0.126 0.000 1.171 257 G CA 1.333 46.567 45.100 0.223 0.000 0.775 257 G HN 0.260 nan 8.290 nan 0.000 0.543 258 V N 0.692 120.672 119.914 0.110 0.000 2.287 258 V HA -0.209 5.100 4.120 1.982 0.000 0.248 258 V C 3.050 179.204 176.094 0.101 0.000 1.053 258 V CA 1.733 64.093 62.300 0.100 0.000 1.027 258 V CB -0.648 31.243 31.823 0.113 0.000 0.646 258 V HN 0.261 nan 8.190 nan 0.000 0.447 259 V N -0.078 119.861 119.914 0.040 0.000 2.261 259 V HA -0.262 5.047 4.120 1.982 0.000 0.246 259 V C 2.538 178.495 176.094 -0.229 0.000 1.047 259 V CA 2.213 64.401 62.300 -0.187 0.000 1.015 259 V CB -0.743 30.810 31.823 -0.450 0.000 0.642 259 V HN 0.600 nan 8.190 nan 0.000 0.446 260 E N 0.375 120.515 120.200 -0.100 0.000 2.086 260 E HA -0.312 5.227 4.350 1.982 0.000 0.200 260 E C 2.175 178.771 176.600 -0.006 0.000 1.012 260 E CA 2.379 58.785 56.400 0.010 0.000 0.812 260 E CB -0.472 29.385 29.700 0.261 0.000 0.743 260 E HN 0.528 nan 8.360 nan 0.000 0.453 261 M N -0.736 118.881 119.600 0.028 0.000 2.159 261 M HA -0.132 5.537 4.480 1.982 0.000 0.263 261 M C 2.036 178.329 176.300 -0.012 0.000 1.063 261 M CA 1.920 57.234 55.300 0.023 0.000 1.110 261 M CB -0.085 32.542 32.600 0.045 0.000 1.374 261 M HN 0.239 nan 8.290 nan 0.000 0.411 262 A N 0.304 123.107 122.820 -0.028 0.000 1.929 262 A HA -0.056 5.453 4.320 1.982 0.000 0.216 262 A C 1.934 179.425 177.584 -0.156 0.000 1.176 262 A CA 1.113 53.127 52.037 -0.038 0.000 0.628 262 A CB -0.764 18.267 19.000 0.052 0.000 0.816 262 A HN 0.577 nan 8.150 nan 0.000 0.444 263 L N -0.904 120.161 121.223 -0.262 0.000 2.156 263 L HA -0.099 5.431 4.340 1.982 0.000 0.208 263 L C 3.004 179.776 176.870 -0.164 0.000 1.095 263 L CA 0.840 55.492 54.840 -0.313 0.000 0.770 263 L CB -0.447 41.346 42.059 -0.442 0.000 0.914 263 L HN 0.414 nan 8.230 nan 0.000 0.439 264 A N 0.073 122.836 122.820 -0.096 0.000 1.930 264 A HA -0.180 5.329 4.320 1.982 0.000 0.217 264 A C 2.170 179.731 177.584 -0.038 0.000 1.175 264 A CA 1.411 53.421 52.037 -0.046 0.000 0.627 264 A CB -0.291 18.702 19.000 -0.012 0.000 0.815 264 A HN 0.436 nan 8.150 nan 0.000 0.443 265 E N -0.554 119.624 120.200 -0.037 0.000 2.072 265 E HA -0.122 5.417 4.350 1.982 0.000 0.190 265 E C 2.147 178.731 176.600 -0.028 0.000 0.982 265 E CA 0.592 56.978 56.400 -0.022 0.000 0.803 265 E CB -0.138 29.556 29.700 -0.009 0.000 0.755 265 E HN 0.327 nan 8.360 nan 0.000 0.453 266 R N 0.908 121.379 120.500 -0.049 0.000 2.152 266 R HA -0.119 5.411 4.340 1.982 0.000 0.232 266 R C 2.208 178.484 176.300 -0.041 0.000 1.117 266 R CA 1.042 57.115 56.100 -0.045 0.000 0.981 266 R CB -0.502 29.749 30.300 -0.082 0.000 0.870 266 R HN 0.154 nan 8.270 nan 0.000 0.451 267 R N 1.353 121.822 120.500 -0.051 0.000 2.055 267 R HA -0.093 5.436 4.340 1.982 0.000 0.228 267 R C 2.177 178.465 176.300 -0.019 0.000 1.143 267 R CA 1.668 57.747 56.100 -0.035 0.000 0.945 267 R CB -0.320 29.959 30.300 -0.036 0.000 0.841 267 R HN 0.249 nan 8.270 nan 0.000 0.429 268 E N -0.001 120.188 120.200 -0.018 0.000 2.130 268 E HA -0.248 5.291 4.350 1.982 0.000 0.196 268 E C 1.711 178.304 176.600 -0.012 0.000 0.998 268 E CA 1.414 57.806 56.400 -0.012 0.000 0.806 268 E CB -0.168 29.526 29.700 -0.010 0.000 0.738 268 E HN 0.521 nan 8.360 nan 0.000 0.459 269 A N 0.702 123.516 122.820 -0.010 0.000 1.933 269 A HA -0.163 5.346 4.320 1.982 0.000 0.218 269 A C 2.081 179.659 177.584 -0.009 0.000 1.175 269 A CA 1.084 53.117 52.037 -0.007 0.000 0.628 269 A CB -0.472 18.527 19.000 -0.001 0.000 0.814 269 A HN 0.296 nan 8.150 nan 0.000 0.444 270 L N -0.502 120.714 121.223 -0.011 0.000 2.141 270 L HA -0.093 5.436 4.340 1.982 0.000 0.209 270 L C 2.520 179.370 176.870 -0.034 0.000 1.094 270 L CA 1.194 56.022 54.840 -0.019 0.000 0.763 270 L CB -0.510 41.542 42.059 -0.011 0.000 0.908 270 L HN 0.211 nan 8.230 nan 0.000 0.437 271 V N -0.994 118.904 119.914 -0.027 0.000 2.295 271 V HA -0.272 5.037 4.120 1.982 0.000 0.246 271 V C 1.958 178.037 176.094 -0.026 0.000 1.049 271 V CA 1.552 63.835 62.300 -0.028 0.000 1.024 271 V CB -0.522 31.290 31.823 -0.019 0.000 0.648 271 V HN 0.456 nan 8.190 nan 0.000 0.447 272 M N 2.259 121.847 119.600 -0.019 0.000 3.520 272 M HA 0.065 5.734 4.480 1.982 0.000 0.188 272 M C 1.059 177.348 176.300 -0.018 0.000 1.400 272 M CA -0.052 55.239 55.300 -0.016 0.000 1.553 272 M CB -0.730 31.863 32.600 -0.011 0.000 1.333 272 M HN 0.584 nan 8.290 nan 0.000 0.452 296 D N -0.610 119.867 120.400 0.128 0.000 2.513 296 D HA 0.292 6.121 4.640 1.982 0.000 0.222 296 D C -0.225 176.201 176.300 0.211 0.000 1.210 296 D CA -0.190 53.907 54.000 0.161 0.000 0.825 296 D CB -0.032 40.849 40.800 0.135 0.000 1.037 296 D HN 0.483 nan 8.370 nan 0.000 0.506 297 Y N 2.111 122.417 120.300 0.010 0.000 2.511 297 Y HA 0.220 5.958 4.550 1.979 0.000 0.332 297 Y C -1.949 173.824 175.900 -0.213 0.000 1.177 297 Y CA -1.865 56.193 58.100 -0.069 0.000 1.422 297 Y CB 0.476 38.904 38.460 -0.053 0.000 1.271 297 Y HN -0.156 nan 8.280 nan 0.000 0.550 298 P HA 0.045 nan 4.420 nan 0.000 0.263 298 P C -1.242 175.645 177.300 -0.687 0.000 1.195 298 P CA 0.220 62.781 63.100 -0.897 0.000 0.762 298 P CB 0.667 31.868 31.700 -0.832 0.000 0.799 299 V N 5.140 124.555 119.914 -0.831 0.000 2.680 299 V HA 0.675 5.984 4.120 1.982 0.000 0.309 299 V C -1.367 174.207 176.094 -0.866 0.000 1.052 299 V CA -0.525 61.416 62.300 -0.599 0.000 0.908 299 V CB 1.099 32.750 31.823 -0.287 0.000 1.001 299 V HN 0.563 nan 8.190 nan 0.000 0.431 300 W N 4.085 125.362 121.300 -0.038 0.000 2.992 300 W HA 0.559 6.385 4.660 1.944 0.000 0.342 300 W C 0.755 177.167 176.519 -0.179 0.000 1.176 300 W CA -0.715 56.597 57.345 -0.055 0.000 1.118 300 W CB 1.528 31.007 29.460 0.032 0.000 1.457 300 W HN 0.378 nan 8.180 nan 0.000 0.573 301 L N 0.943 122.169 121.223 0.005 0.000 2.027 301 L HA -0.015 5.515 4.340 1.982 0.000 0.206 301 L C 0.363 177.209 176.870 -0.041 0.000 1.074 301 L CA 0.989 55.652 54.840 -0.296 0.000 0.745 301 L CB -0.744 40.819 42.059 -0.826 0.000 0.898 301 L HN 0.135 nan 8.230 nan 0.000 0.433 302 V N -1.098 118.855 119.914 0.065 0.000 2.735 302 V HA 0.530 5.839 4.120 1.982 0.000 0.310 302 V C 0.830 176.978 176.094 0.090 0.000 1.061 302 V CA -0.365 62.002 62.300 0.112 0.000 0.913 302 V CB 1.294 33.208 31.823 0.151 0.000 1.005 302 V HN 0.394 nan 8.190 nan 0.000 0.428 303 G N 2.567 111.408 108.800 0.069 0.000 2.244 303 G HA2 -0.310 4.840 3.960 1.982 0.000 0.274 303 G HA3 -0.310 4.840 3.960 1.982 0.000 0.274 303 G C 0.247 175.192 174.900 0.076 0.000 1.002 303 G CA 0.967 46.096 45.100 0.047 0.000 0.740 303 G HN 1.147 nan 8.290 nan 0.000 0.516 304 D N -1.740 118.741 120.400 0.136 0.000 2.955 304 D HA -0.183 5.646 4.640 1.982 0.000 0.226 304 D C 0.804 177.254 176.300 0.251 0.000 1.178 304 D CA 2.026 56.154 54.000 0.214 0.000 0.808 304 D CB -0.728 40.161 40.800 0.148 0.000 1.099 304 D HN 1.185 nan 8.370 nan 0.000 0.421 305 K N -1.132 119.331 120.400 0.106 0.000 2.480 305 K HA 0.651 6.160 4.320 1.982 0.000 0.258 305 K C -0.793 175.487 176.600 -0.533 0.000 0.990 305 K CA -1.313 54.891 56.287 -0.139 0.000 0.857 305 K CB 1.814 34.256 32.500 -0.096 0.000 1.384 305 K HN -0.020 nan 8.250 nan 0.000 0.446 306 L N 1.906 122.589 121.223 -0.900 0.000 2.410 306 L HA 0.316 5.845 4.340 1.982 0.000 0.273 306 L C -0.512 176.086 176.870 -0.454 0.000 1.152 306 L CA 1.158 55.343 54.840 -1.093 0.000 0.855 306 L CB 0.850 42.244 42.059 -1.109 0.000 1.129 306 L HN 0.963 nan 8.230 nan 0.000 0.463 307 T N 1.393 115.782 114.554 -0.275 0.000 2.838 307 T HA 0.379 5.918 4.350 1.982 0.000 0.292 307 T C 1.358 176.054 174.700 -0.007 0.000 1.113 307 T CA -0.190 61.871 62.100 -0.065 0.000 1.008 307 T CB 0.520 69.431 68.868 0.072 0.000 1.259 307 T HN 0.621 nan 8.240 nan 0.000 0.520 308 I N -0.431 120.165 120.570 0.044 0.000 2.530 308 I HA 0.043 5.402 4.170 1.982 0.000 0.257 308 I C 2.562 178.759 176.117 0.134 0.000 1.179 308 I CA 1.363 62.684 61.300 0.036 0.000 1.440 308 I CB -1.078 36.910 38.000 -0.019 0.000 1.087 308 I HN 0.690 nan 8.210 nan 0.000 0.440 309 A N 1.995 124.944 122.820 0.216 0.000 1.908 309 A HA -0.214 5.295 4.320 1.982 0.000 0.218 309 A C 2.035 179.891 177.584 0.454 0.000 1.181 309 A CA 2.223 54.466 52.037 0.344 0.000 0.627 309 A CB -0.636 18.558 19.000 0.323 0.000 0.818 309 A HN 0.555 nan 8.150 nan 0.000 0.445 310 D N 0.088 120.708 120.400 0.367 0.000 2.110 310 D HA -0.065 5.764 4.640 1.982 0.000 0.202 310 D C 2.053 178.515 176.300 0.270 0.000 0.975 310 D CA 1.117 55.438 54.000 0.535 0.000 0.839 310 D CB -0.460 40.642 40.800 0.503 0.000 0.996 310 D HN 0.416 nan 8.370 nan 0.000 0.464 311 L N 1.315 122.596 121.223 0.096 0.000 2.129 311 L HA -0.200 5.330 4.340 1.982 0.000 0.212 311 L C 2.617 179.545 176.870 0.096 0.000 1.087 311 L CA 1.017 55.872 54.840 0.025 0.000 0.757 311 L CB -0.554 41.485 42.059 -0.033 0.000 0.896 311 L HN -0.015 nan 8.230 nan 0.000 0.434 312 A N -0.505 122.401 122.820 0.142 0.000 2.076 312 A HA -0.183 5.326 4.320 1.982 0.000 0.220 312 A C 1.881 179.520 177.584 0.092 0.000 1.160 312 A CA 1.525 53.603 52.037 0.069 0.000 0.653 312 A CB -0.589 18.381 19.000 -0.049 0.000 0.801 312 A HN 0.383 nan 8.150 nan 0.000 0.455 313 F N -1.053 118.992 119.950 0.159 0.000 2.446 313 F HA 0.019 5.716 4.527 1.950 0.000 0.292 313 F C 2.221 178.136 175.800 0.193 0.000 1.096 313 F CA 0.740 58.865 58.000 0.208 0.000 1.438 313 F CB -0.463 38.634 39.000 0.161 0.000 1.107 313 F HN -0.006 nan 8.300 nan 0.000 0.546 314 V N 1.254 121.274 119.914 0.177 0.000 2.233 314 V HA -0.311 4.998 4.120 1.982 0.000 0.252 314 V C -0.244 175.921 176.094 0.118 0.000 1.063 314 V CA 2.287 64.621 62.300 0.057 0.000 1.032 314 V CB -2.215 29.586 31.823 -0.037 0.000 0.645 314 V HN 0.191 nan 8.190 nan 0.000 0.446 315 P HA -0.170 nan 4.420 nan 0.000 0.214 315 P C 1.399 178.673 177.300 -0.043 0.000 1.163 315 P CA 1.895 64.976 63.100 -0.033 0.000 0.889 315 P CB -0.196 31.450 31.700 -0.091 0.000 0.790 316 W N -0.105 121.294 121.300 0.164 0.000 2.374 316 W HA -0.060 5.789 4.660 1.983 0.000 0.288 316 W C 2.128 178.818 176.519 0.285 0.000 1.218 316 W CA 1.079 58.543 57.345 0.199 0.000 1.245 316 W CB -1.660 27.931 29.460 0.219 0.000 1.126 316 W HN 0.012 nan 8.180 nan 0.000 0.545 317 N N 0.091 119.121 118.700 0.551 0.000 2.272 317 N HA -0.195 5.734 4.740 1.982 0.000 0.185 317 N C 0.937 176.597 175.510 0.249 0.000 1.014 317 N CA 1.282 54.606 53.050 0.456 0.000 0.870 317 N CB -0.514 38.187 38.487 0.356 0.000 0.975 317 N HN 0.403 nan 8.380 nan 0.000 0.433 318 N N 0.075 118.867 118.700 0.153 0.000 2.467 318 N HA -0.031 5.898 4.740 1.982 0.000 0.184 318 N C 1.279 176.819 175.510 0.050 0.000 1.106 318 N CA 0.259 53.347 53.050 0.064 0.000 0.892 318 N CB 0.496 38.973 38.487 -0.016 0.000 0.969 318 N HN 0.157 nan 8.380 nan 0.000 0.454 319 V N -2.558 117.413 119.914 0.094 0.000 3.556 319 V HA 0.125 5.434 4.120 1.982 0.000 0.287 319 V C 1.725 177.918 176.094 0.165 0.000 1.422 319 V CA -0.149 62.203 62.300 0.088 0.000 1.038 319 V CB -0.144 31.702 31.823 0.038 0.000 0.850 319 V HN 0.069 nan 8.190 nan 0.000 0.437 320 V N 0.684 120.728 119.914 0.218 0.000 2.867 320 V HA -0.194 5.115 4.120 1.982 0.000 0.260 320 V C 2.166 178.360 176.094 0.167 0.000 1.099 320 V CA 2.208 64.647 62.300 0.231 0.000 1.122 320 V CB -1.567 30.418 31.823 0.270 0.000 0.708 320 V HN 0.727 nan 8.190 nan 0.000 0.490 321 D N 1.345 121.824 120.400 0.131 0.000 2.144 321 D HA -0.233 5.596 4.640 1.982 0.000 0.199 321 D C 2.069 178.444 176.300 0.124 0.000 0.984 321 D CA 1.294 55.357 54.000 0.105 0.000 0.834 321 D CB -0.613 40.235 40.800 0.080 0.000 0.955 321 D HN 0.425 nan 8.370 nan 0.000 0.465 322 R N 0.284 120.872 120.500 0.147 0.000 2.355 322 R HA 0.032 5.561 4.340 1.982 0.000 0.219 322 R C 1.374 177.841 176.300 0.278 0.000 1.107 322 R CA 1.078 57.301 56.100 0.205 0.000 1.021 322 R CB -0.571 29.837 30.300 0.179 0.000 0.852 322 R HN 0.556 nan 8.270 nan 0.000 0.475 323 I N -5.254 115.437 120.570 0.200 0.000 4.009 323 I HA 0.457 5.816 4.170 1.982 0.000 0.331 323 I C 0.705 176.888 176.117 0.111 0.000 1.462 323 I CA 0.069 61.460 61.300 0.152 0.000 1.117 323 I CB 1.083 39.187 38.000 0.174 0.000 1.091 323 I HN 0.084 nan 8.210 nan 0.000 0.410 324 G N 2.217 111.082 108.800 0.108 0.000 2.159 324 G HA2 -0.194 4.955 3.960 1.982 0.000 0.227 324 G HA3 -0.194 4.955 3.960 1.982 0.000 0.227 324 G C 0.013 174.962 174.900 0.082 0.000 0.986 324 G CA -0.105 45.043 45.100 0.080 0.000 0.651 324 G HN 0.421 nan 8.290 nan 0.000 0.523 325 I N 1.199 121.831 120.570 0.104 0.000 2.342 325 I HA 0.224 5.583 4.170 1.982 0.000 0.291 325 I C 0.486 176.644 176.117 0.068 0.000 1.010 325 I CA -0.300 61.062 61.300 0.103 0.000 1.308 325 I CB 1.361 39.438 38.000 0.127 0.000 1.400 325 I HN 0.221 nan 8.210 nan 0.000 0.488 326 N N 6.915 125.641 118.700 0.044 0.000 2.816 326 N HA 0.309 6.238 4.740 1.982 0.000 0.236 326 N C 1.102 176.619 175.510 0.013 0.000 1.076 326 N CA -0.345 52.713 53.050 0.014 0.000 0.902 326 N CB 0.658 39.132 38.487 -0.022 0.000 1.149 326 N HN 0.616 nan 8.380 nan 0.000 0.506 327 I N 1.909 122.518 120.570 0.065 0.000 2.151 327 I HA -0.341 5.019 4.170 1.982 0.000 0.243 327 I C 2.458 178.616 176.117 0.068 0.000 1.080 327 I CA 1.127 62.516 61.300 0.147 0.000 1.339 327 I CB -0.197 37.914 38.000 0.186 0.000 1.039 327 I HN 0.516 nan 8.210 nan 0.000 0.409 328 K N 1.772 122.108 120.400 -0.107 0.000 2.107 328 K HA -0.216 5.293 4.320 1.982 0.000 0.211 328 K C 1.690 178.053 176.600 -0.395 0.000 1.049 328 K CA 2.180 58.098 56.287 -0.616 0.000 0.927 328 K CB -0.351 31.799 32.500 -0.584 0.000 0.714 328 K HN 0.682 nan 8.250 nan 0.000 0.452 329 I N -4.715 115.722 120.570 -0.222 0.000 4.139 329 I HA 0.191 5.550 4.170 1.982 0.000 0.320 329 I C 1.397 177.388 176.117 -0.210 0.000 1.290 329 I CA -0.068 61.119 61.300 -0.188 0.000 1.253 329 I CB -0.017 37.890 38.000 -0.154 0.000 1.122 329 I HN -0.022 nan 8.210 nan 0.000 0.421 330 E N 1.594 121.638 120.200 -0.261 0.000 2.112 330 E HA 0.065 5.605 4.350 1.982 0.000 0.190 330 E C -0.289 175.748 176.600 -0.940 0.000 0.979 330 E CA 1.127 57.175 56.400 -0.587 0.000 0.814 330 E CB 0.189 29.529 29.700 -0.600 0.000 0.762 330 E HN 0.477 nan 8.360 nan 0.000 0.460 331 F N -0.314 119.638 119.950 0.004 0.000 2.660 331 F HA 0.274 5.996 4.527 1.991 0.000 0.352 331 F C -2.122 173.725 175.800 0.079 0.000 1.257 331 F CA -2.159 55.871 58.000 0.050 0.000 1.200 331 F CB 1.482 40.533 39.000 0.085 0.000 1.473 331 F HN -0.143 nan 8.300 nan 0.000 0.561 332 P HA -0.254 nan 4.420 nan 0.000 0.216 332 P C 1.703 179.125 177.300 0.204 0.000 1.167 332 P CA 1.796 64.974 63.100 0.130 0.000 0.933 332 P CB 0.401 32.137 31.700 0.060 0.000 0.793 333 E N -0.637 119.657 120.200 0.157 0.000 2.049 333 E HA -0.142 5.398 4.350 1.982 0.000 0.198 333 E C 2.159 178.857 176.600 0.162 0.000 1.007 333 E CA 1.065 57.531 56.400 0.110 0.000 0.809 333 E CB -1.288 28.425 29.700 0.023 0.000 0.749 333 E HN 0.024 nan 8.360 nan 0.000 0.450 334 V N 1.086 121.129 119.914 0.215 0.000 2.282 334 V HA -0.302 5.007 4.120 1.982 0.000 0.249 334 V C 2.252 178.598 176.094 0.421 0.000 1.057 334 V CA 2.150 64.653 62.300 0.338 0.000 1.032 334 V CB -0.721 31.319 31.823 0.361 0.000 0.645 334 V HN 0.266 nan 8.190 nan 0.000 0.447 335 Y N 1.372 121.801 120.300 0.216 0.000 2.097 335 Y HA -0.304 5.435 4.550 1.982 0.000 0.282 335 Y C 2.513 178.470 175.900 0.095 0.000 1.152 335 Y CA 2.163 60.346 58.100 0.137 0.000 1.136 335 Y CB -0.354 38.157 38.460 0.086 0.000 0.975 335 Y HN 0.199 nan 8.280 nan 0.000 0.498 336 K N -1.230 119.211 120.400 0.068 0.000 2.103 336 K HA -0.238 5.271 4.320 1.982 0.000 0.207 336 K C 1.883 178.475 176.600 -0.014 0.000 1.048 336 K CA 1.721 57.960 56.287 -0.080 0.000 0.930 336 K CB -0.685 31.853 32.500 0.063 0.000 0.716 336 K HN 0.543 nan 8.250 nan 0.000 0.444 337 W N 1.366 122.605 121.300 -0.103 0.000 2.379 337 W HA -0.147 5.707 4.660 1.990 0.000 0.307 337 W C 2.277 178.775 176.519 -0.037 0.000 1.200 337 W CA 1.607 58.881 57.345 -0.119 0.000 1.297 337 W CB -0.770 28.602 29.460 -0.148 0.000 1.140 337 W HN -0.095 nan 8.180 nan 0.000 0.507 338 T N 0.458 114.985 114.554 -0.044 0.000 2.915 338 T HA -0.127 5.413 4.350 1.982 0.000 0.269 338 T C 1.948 176.513 174.700 -0.225 0.000 1.071 338 T CA 1.363 63.318 62.100 -0.241 0.000 1.132 338 T CB -0.359 68.474 68.868 -0.058 0.000 0.878 338 T HN -0.119 nan 8.240 nan 0.000 0.479 339 K N 0.206 120.424 120.400 -0.304 0.000 2.116 339 K HA -0.008 5.501 4.320 1.982 0.000 0.203 339 K C 2.102 178.553 176.600 -0.248 0.000 1.052 339 K CA 1.045 57.108 56.287 -0.372 0.000 0.952 339 K CB -0.449 31.678 32.500 -0.622 0.000 0.729 339 K HN 0.493 nan 8.250 nan 0.000 0.446 340 H N 0.173 119.158 119.070 -0.141 0.000 2.353 340 H HA -0.022 5.723 4.556 1.981 0.000 0.300 340 H C 2.170 177.500 175.328 0.003 0.000 1.090 340 H CA 1.459 57.471 56.048 -0.060 0.000 1.327 340 H CB 0.050 29.770 29.762 -0.071 0.000 1.383 340 H HN 0.164 nan 8.280 nan 0.000 0.508 341 M N -0.346 119.312 119.600 0.097 0.000 2.099 341 M HA -0.139 5.531 4.480 1.982 0.000 0.262 341 M C 2.403 178.688 176.300 -0.025 0.000 1.067 341 M CA 1.306 56.625 55.300 0.032 0.000 1.124 341 M CB -0.198 32.339 32.600 -0.106 0.000 1.353 341 M HN 0.147 nan 8.290 nan 0.000 0.410 342 M N -0.856 118.704 119.600 -0.066 0.000 2.539 342 M HA -0.165 5.504 4.480 1.982 0.000 0.261 342 M C 1.644 177.920 176.300 -0.040 0.000 1.069 342 M CA 1.300 56.564 55.300 -0.060 0.000 1.081 342 M CB -0.300 32.251 32.600 -0.082 0.000 1.412 342 M HN 0.191 nan 8.290 nan 0.000 0.482 343 R N -0.560 119.924 120.500 -0.027 0.000 2.300 343 R HA 0.147 5.676 4.340 1.982 0.000 0.199 343 R C 0.278 176.580 176.300 0.003 0.000 0.920 343 R CA -0.087 56.005 56.100 -0.013 0.000 1.046 343 R CB 0.295 30.588 30.300 -0.012 0.000 0.984 343 R HN 0.298 nan 8.270 nan 0.000 0.493 344 R N 1.005 121.509 120.500 0.006 0.000 2.537 344 R HA 0.010 5.539 4.340 1.982 0.000 0.280 344 R C -1.779 174.519 176.300 -0.003 0.000 1.058 344 R CA -1.349 54.752 56.100 0.001 0.000 1.057 344 R CB 0.484 30.777 30.300 -0.011 0.000 0.973 344 R HN -0.082 nan 8.270 nan 0.000 0.438 345 P HA -0.224 nan 4.420 nan 0.000 0.211 345 P C 0.881 178.185 177.300 0.006 0.000 1.179 345 P CA 1.623 64.724 63.100 0.002 0.000 0.910 345 P CB 0.108 31.808 31.700 0.000 0.000 0.785 346 A N -0.755 122.062 122.820 -0.004 0.000 1.997 346 A HA -0.209 5.300 4.320 1.982 0.000 0.221 346 A C 2.306 179.900 177.584 0.016 0.000 1.172 346 A CA 2.153 54.191 52.037 0.002 0.000 0.645 346 A CB -1.834 17.147 19.000 -0.032 0.000 0.813 346 A HN 0.078 nan 8.150 nan 0.000 0.454 347 V N -0.371 119.545 119.914 0.003 0.000 2.453 347 V HA -0.184 5.125 4.120 1.982 0.000 0.247 347 V C 2.338 178.449 176.094 0.029 0.000 1.048 347 V CA 1.751 64.058 62.300 0.011 0.000 1.049 347 V CB -0.543 31.272 31.823 -0.012 0.000 0.672 347 V HN 0.574 nan 8.190 nan 0.000 0.457 348 I N 0.020 120.602 120.570 0.020 0.000 2.286 348 I HA -0.189 5.170 4.170 1.982 0.000 0.245 348 I C 2.551 178.695 176.117 0.045 0.000 1.104 348 I CA 1.476 62.788 61.300 0.021 0.000 1.397 348 I CB -0.359 37.646 38.000 0.009 0.000 1.072 348 I HN 0.274 nan 8.210 nan 0.000 0.417 349 K N 1.830 122.260 120.400 0.050 0.000 1.991 349 K HA -0.238 5.271 4.320 1.982 0.000 0.212 349 K C 2.232 178.901 176.600 0.116 0.000 1.049 349 K CA 1.899 58.226 56.287 0.067 0.000 0.932 349 K CB -0.242 32.293 32.500 0.058 0.000 0.717 349 K HN 0.245 nan 8.250 nan 0.000 0.441 350 A N 1.152 124.056 122.820 0.140 0.000 1.892 350 A HA -0.161 5.348 4.320 1.982 0.000 0.218 350 A C 2.073 179.852 177.584 0.325 0.000 1.188 350 A CA 1.564 53.731 52.037 0.217 0.000 0.631 350 A CB -0.617 18.488 19.000 0.174 0.000 0.822 350 A HN 0.339 nan 8.150 nan 0.000 0.447 351 L N -0.592 120.770 121.223 0.232 0.000 2.201 351 L HA -0.060 5.469 4.340 1.982 0.000 0.212 351 L C 2.568 179.519 176.870 0.135 0.000 1.105 351 L CA 1.558 56.498 54.840 0.167 0.000 0.775 351 L CB -0.727 41.336 42.059 0.007 0.000 0.913 351 L HN 0.334 nan 8.230 nan 0.000 0.440 352 R N -0.899 119.676 120.500 0.125 0.000 2.090 352 R HA 0.120 5.650 4.340 1.982 0.000 0.228 352 R C 1.103 177.488 176.300 0.142 0.000 1.110 352 R CA 1.032 57.185 56.100 0.087 0.000 0.973 352 R CB -0.123 30.209 30.300 0.054 0.000 0.869 352 R HN 0.448 nan 8.270 nan 0.000 0.440 353 G N 0.565 109.489 108.800 0.207 0.000 2.215 353 G HA2 -0.121 5.028 3.960 1.982 0.000 0.187 353 G HA3 -0.121 5.028 3.960 1.982 0.000 0.187 353 G C -0.456 174.529 174.900 0.141 0.000 1.039 353 G CA -0.616 44.622 45.100 0.230 0.000 0.771 353 G HN 0.241 nan 8.290 nan 0.000 0.507 354 E N 0.000 120.262 120.200 0.104 0.000 2.725 354 E HA 0.000 5.539 4.350 1.982 0.000 0.291 354 E CA 0.000 56.407 56.400 0.011 0.000 0.976 354 E CB 0.000 29.709 29.700 0.016 0.000 0.812 354 E HN 0.000 nan 8.360 nan 0.000 0.440