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 1k0d_1_B 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 LVMXXXXXXX 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 0.000 174.648 174.600 0.080 0.000 1.055 100 S CA 0.000 58.230 58.200 0.051 0.000 1.107 100 S CB 0.000 63.219 63.200 0.032 0.000 0.593 101 R N 1.744 122.286 120.500 0.071 0.000 2.082 101 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 101 R C 1.770 178.162 176.300 0.154 0.000 1.136 101 R CA 2.259 58.410 56.100 0.086 0.000 0.935 101 R CB -0.480 29.853 30.300 0.056 0.000 0.842 101 R HN 0.484 nan 8.270 nan 0.000 0.430 102 I N 1.076 121.756 120.570 0.183 0.000 2.439 102 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 102 I C 2.129 178.537 176.117 0.484 0.000 1.139 102 I CA 1.243 62.751 61.300 0.346 0.000 1.438 102 I CB -1.475 36.715 38.000 0.315 0.000 1.085 102 I HN 0.260 nan 8.210 nan 0.000 0.427 103 T N 0.895 115.622 114.554 0.289 0.000 2.746 103 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 103 T C 1.998 176.849 174.700 0.251 0.000 1.039 103 T CA 1.420 63.669 62.100 0.248 0.000 1.142 103 T CB -0.100 68.838 68.868 0.117 0.000 0.866 103 T HN 0.295 nan 8.240 nan 0.000 0.444 104 K N 0.097 120.615 120.400 0.196 0.000 2.057 104 K HA -0.099 4.220 4.320 -0.000 0.000 0.207 104 K C 2.053 178.745 176.600 0.152 0.000 1.049 104 K CA 1.136 57.508 56.287 0.141 0.000 0.931 104 K CB -0.318 32.246 32.500 0.108 0.000 0.714 104 K HN 0.284 nan 8.250 nan 0.000 0.440 105 F N 0.755 120.743 119.950 0.063 0.000 2.120 105 F HA -0.189 4.338 4.527 0.000 0.000 0.300 105 F C 1.332 177.062 175.800 -0.116 0.000 1.095 105 F CA 1.534 59.499 58.000 -0.058 0.000 1.249 105 F CB -0.350 38.578 39.000 -0.120 0.000 0.995 105 F HN -0.030 nan 8.300 nan 0.000 0.480 106 F N 0.231 120.164 119.950 -0.028 0.000 2.802 106 F HA -0.036 4.491 4.527 0.000 0.000 0.300 106 F C 2.178 177.904 175.800 -0.123 0.000 1.168 106 F CA 0.222 58.142 58.000 -0.133 0.000 1.433 106 F CB -0.478 38.544 39.000 0.037 0.000 1.115 106 F HN 0.045 nan 8.300 nan 0.000 0.582 107 Q N 1.036 120.849 119.800 0.022 0.000 2.020 107 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 107 Q C 0.433 176.391 176.000 -0.070 0.000 0.974 107 Q CA 1.157 56.961 55.803 0.001 0.000 0.829 107 Q CB -0.233 28.511 28.738 0.010 0.000 0.894 107 Q HN 0.537 nan 8.270 nan 0.000 0.433 108 E N 0.549 120.662 120.200 -0.146 0.000 2.460 108 E HA 0.400 4.750 4.350 -0.000 0.000 0.249 108 E C -0.910 175.497 176.600 -0.322 0.000 0.962 108 E CA -0.255 56.040 56.400 -0.176 0.000 0.787 108 E CB 0.949 30.580 29.700 -0.114 0.000 1.341 108 E HN -0.023 nan 8.360 nan 0.000 0.407 109 Q N 2.618 122.182 119.800 -0.395 0.000 2.306 109 Q HA 0.288 4.628 4.340 -0.000 0.000 0.241 109 Q C -2.057 173.673 176.000 -0.450 0.000 0.948 109 Q CA -1.791 53.662 55.803 -0.584 0.000 0.886 109 Q CB 0.750 29.196 28.738 -0.487 0.000 1.227 109 Q HN 0.402 nan 8.270 nan 0.000 0.457 110 P HA -0.060 nan 4.420 nan 0.000 0.271 110 P C -0.105 176.954 177.300 -0.401 0.000 1.238 110 P CA 0.239 63.047 63.100 -0.487 0.000 0.794 110 P CB 0.537 31.878 31.700 -0.599 0.000 0.959 111 L N -0.830 120.263 121.223 -0.215 0.000 2.463 111 L HA 0.177 4.516 4.340 -0.000 0.000 0.219 111 L C 1.253 178.090 176.870 -0.056 0.000 1.088 111 L CA 0.545 55.319 54.840 -0.111 0.000 0.849 111 L CB -0.233 41.780 42.059 -0.076 0.000 1.012 111 L HN 0.541 nan 8.230 nan 0.000 0.468 112 E N -1.063 119.102 120.200 -0.060 0.000 2.446 112 E HA 0.617 4.967 4.350 -0.000 0.000 0.269 112 E C -0.032 176.572 176.600 0.006 0.000 0.977 112 E CA -0.403 55.984 56.400 -0.023 0.000 0.854 112 E CB 1.640 31.333 29.700 -0.011 0.000 1.545 112 E HN -0.049 nan 8.360 nan 0.000 0.448 113 G N -0.691 108.074 108.800 -0.059 0.000 2.693 113 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.226 113 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.226 113 G C -1.378 173.369 174.900 -0.254 0.000 1.354 113 G CA -0.038 45.067 45.100 0.009 0.000 0.873 113 G HN 0.493 nan 8.290 nan 0.000 0.562 114 Y N -0.806 119.633 120.300 0.232 0.000 2.512 114 Y HA 0.681 5.231 4.550 -0.000 0.000 0.348 114 Y C 0.586 176.581 175.900 0.160 0.000 0.990 114 Y CA -0.450 57.711 58.100 0.102 0.000 1.033 114 Y CB 2.528 40.996 38.460 0.013 0.000 1.259 114 Y HN 0.622 nan 8.280 nan 0.000 0.461 115 T N 3.854 118.513 114.554 0.176 0.000 2.792 115 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 115 T C -1.418 173.230 174.700 -0.087 0.000 0.990 115 T CA -0.488 61.647 62.100 0.057 0.000 0.960 115 T CB 0.899 69.841 68.868 0.123 0.000 0.939 115 T HN 0.423 nan 8.240 nan 0.000 0.439 116 L N 4.220 125.335 121.223 -0.180 0.000 2.296 116 L HA 0.682 5.022 4.340 -0.000 0.000 0.286 116 L C -1.506 175.144 176.870 -0.366 0.000 1.023 116 L CA -0.577 54.158 54.840 -0.174 0.000 0.812 116 L CB 0.278 42.244 42.059 -0.154 0.000 1.223 116 L HN 0.503 nan 8.230 nan 0.000 0.421 117 F N 4.272 124.192 119.950 -0.050 0.000 2.410 117 F HA 0.695 5.223 4.527 0.001 0.000 0.349 117 F C 0.805 176.568 175.800 -0.061 0.000 1.117 117 F CA 0.313 58.272 58.000 -0.069 0.000 1.104 117 F CB 1.745 40.815 39.000 0.117 0.000 1.122 117 F HN 0.669 nan 8.300 nan 0.000 0.483 118 S N 1.598 117.294 115.700 -0.006 0.000 2.929 118 S HA 0.475 4.945 4.470 -0.000 0.000 0.311 118 S C -2.030 172.692 174.600 0.203 0.000 1.213 118 S CA -0.528 57.694 58.200 0.037 0.000 0.908 118 S CB 1.365 64.453 63.200 -0.187 0.000 1.287 118 S HN 0.717 nan 8.310 nan 0.000 0.594 119 H N 0.563 119.753 119.070 0.199 0.000 2.974 119 H HA 0.468 5.024 4.556 -0.000 0.000 0.366 119 H C 0.531 176.126 175.328 0.445 0.000 1.155 119 H CA -0.387 55.876 56.048 0.359 0.000 1.186 119 H CB 1.611 31.471 29.762 0.164 0.000 1.799 119 H HN 0.695 nan 8.280 nan 0.000 0.541 120 R N 1.192 121.825 120.500 0.220 0.000 2.185 120 R HA -0.109 4.231 4.340 -0.000 0.000 0.247 120 R C 0.887 177.438 176.300 0.418 0.000 1.159 120 R CA 1.812 57.996 56.100 0.141 0.000 0.988 120 R CB 0.081 30.192 30.300 -0.315 0.000 0.871 120 R HN 0.466 nan 8.270 nan 0.000 0.458 121 S N -1.297 114.711 115.700 0.512 0.000 2.661 121 S HA 0.466 4.936 4.470 -0.000 0.000 0.245 121 S C -0.158 174.538 174.600 0.159 0.000 1.117 121 S CA -0.710 57.647 58.200 0.262 0.000 1.091 121 S CB 1.375 64.644 63.200 0.116 0.000 0.887 121 S HN 0.202 nan 8.310 nan 0.000 0.491 122 A N 2.320 125.326 122.820 0.309 0.000 2.322 122 A HA 0.717 5.037 4.320 -0.000 0.000 0.327 122 A C -1.768 175.903 177.584 0.145 0.000 1.394 122 A CA -1.815 50.294 52.037 0.121 0.000 0.921 122 A CB 0.692 19.777 19.000 0.143 0.000 1.153 122 A HN 0.295 nan 8.150 nan 0.000 0.523 123 P HA -0.167 nan 4.420 nan 0.000 0.216 123 P C 1.160 178.368 177.300 -0.154 0.000 1.150 123 P CA 1.211 64.017 63.100 -0.490 0.000 0.843 123 P CB 0.244 30.944 31.700 -1.667 0.000 0.787 124 N N -0.856 117.855 118.700 0.017 0.000 2.309 124 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 124 N C 1.915 177.494 175.510 0.115 0.000 1.018 124 N CA 1.521 54.689 53.050 0.197 0.000 0.876 124 N CB -0.879 37.765 38.487 0.262 0.000 0.972 124 N HN 0.182 nan 8.380 nan 0.000 0.434 125 G N -0.009 108.848 108.800 0.095 0.000 2.394 125 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 125 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 125 G C 1.192 176.029 174.900 -0.106 0.000 1.176 125 G CA 0.145 45.234 45.100 -0.019 0.000 0.786 125 G HN 0.193 nan 8.290 nan 0.000 0.533 126 F N 1.124 121.058 119.950 -0.028 0.000 2.365 126 F HA 0.094 4.621 4.527 -0.001 0.000 0.300 126 F C 2.496 178.267 175.800 -0.047 0.000 1.090 126 F CA 1.250 59.231 58.000 -0.031 0.000 1.408 126 F CB 0.023 38.996 39.000 -0.044 0.000 1.060 126 F HN 0.086 nan 8.300 nan 0.000 0.534 127 K N 0.503 120.975 120.400 0.121 0.000 2.097 127 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 127 K C 1.955 178.547 176.600 -0.013 0.000 1.049 127 K CA 1.400 57.728 56.287 0.068 0.000 0.933 127 K CB -0.188 32.375 32.500 0.105 0.000 0.717 127 K HN 0.159 nan 8.250 nan 0.000 0.442 128 V N 1.099 120.980 119.914 -0.055 0.000 2.407 128 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 128 V C 2.417 178.369 176.094 -0.237 0.000 1.041 128 V CA 1.652 63.871 62.300 -0.136 0.000 1.040 128 V CB -0.384 31.356 31.823 -0.138 0.000 0.671 128 V HN 0.440 nan 8.190 nan 0.000 0.455 129 A N 0.177 122.846 122.820 -0.251 0.000 1.908 129 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 129 A C 2.191 179.677 177.584 -0.163 0.000 1.181 129 A CA 2.002 53.844 52.037 -0.326 0.000 0.627 129 A CB -0.565 18.331 19.000 -0.173 0.000 0.818 129 A HN 0.491 nan 8.150 nan 0.000 0.445 130 I N -0.506 120.027 120.570 -0.061 0.000 2.163 130 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 130 I C 2.344 178.409 176.117 -0.085 0.000 1.085 130 I CA 1.425 62.706 61.300 -0.032 0.000 1.347 130 I CB -0.317 37.680 38.000 -0.005 0.000 1.044 130 I HN 0.173 nan 8.210 nan 0.000 0.408 131 V N 0.318 120.164 119.914 -0.113 0.000 2.427 131 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 131 V C 2.342 178.351 176.094 -0.142 0.000 1.051 131 V CA 1.190 63.411 62.300 -0.132 0.000 1.048 131 V CB -0.449 31.299 31.823 -0.124 0.000 0.666 131 V HN 0.299 nan 8.190 nan 0.000 0.456 132 L N 0.194 121.308 121.223 -0.183 0.000 2.042 132 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 132 L C 2.720 179.549 176.870 -0.068 0.000 1.076 132 L CA 2.344 57.078 54.840 -0.178 0.000 0.749 132 L CB -0.996 40.705 42.059 -0.597 0.000 0.893 132 L HN 0.415 nan 8.230 nan 0.000 0.432 133 S N -1.378 114.300 115.700 -0.038 0.000 2.371 133 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 133 S C 1.903 176.453 174.600 -0.083 0.000 1.029 133 S CA 0.885 59.105 58.200 0.032 0.000 0.978 133 S CB -0.189 63.063 63.200 0.087 0.000 0.833 133 S HN 0.434 nan 8.310 nan 0.000 0.466 134 E N 0.955 121.079 120.200 -0.127 0.000 2.153 134 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 134 E C 1.854 178.276 176.600 -0.296 0.000 0.988 134 E CA 0.877 57.167 56.400 -0.183 0.000 0.811 134 E CB -0.298 29.290 29.700 -0.186 0.000 0.746 134 E HN 0.559 nan 8.360 nan 0.000 0.466 135 L N -0.588 120.404 121.223 -0.386 0.000 2.599 135 L HA 0.100 4.440 4.340 -0.000 0.000 0.230 135 L C 1.345 177.833 176.870 -0.637 0.000 1.141 135 L CA 0.444 54.879 54.840 -0.675 0.000 0.877 135 L CB -0.101 41.469 42.059 -0.815 0.000 1.009 135 L HN 0.195 nan 8.230 nan 0.000 0.447 136 G N 0.009 108.574 108.800 -0.391 0.000 2.143 136 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.248 136 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.248 136 G C 0.156 174.849 174.900 -0.345 0.000 0.991 136 G CA -0.389 44.520 45.100 -0.318 0.000 0.689 136 G HN 0.263 nan 8.290 nan 0.000 0.522 137 F N 1.889 121.751 119.950 -0.147 0.000 2.438 137 F HA 0.348 4.875 4.527 -0.000 0.000 0.356 137 F C 1.253 177.043 175.800 -0.016 0.000 1.099 137 F CA -0.946 56.998 58.000 -0.093 0.000 1.185 137 F CB 0.628 39.475 39.000 -0.255 0.000 1.115 137 F HN 0.080 nan 8.300 nan 0.000 0.526 138 H N 4.509 123.862 119.070 0.470 0.000 2.690 138 H HA 0.184 4.739 4.556 -0.001 0.000 0.314 138 H C -0.706 174.873 175.328 0.419 0.000 1.069 138 H CA -0.049 56.196 56.048 0.328 0.000 1.436 138 H CB 0.613 30.501 29.762 0.209 0.000 1.462 138 H HN 0.670 nan 8.280 nan 0.000 0.511 139 Y N 0.582 121.027 120.300 0.242 0.000 2.615 139 Y HA 0.367 4.917 4.550 0.000 0.000 0.341 139 Y C -1.009 174.932 175.900 0.067 0.000 1.089 139 Y CA -1.263 56.940 58.100 0.173 0.000 1.049 139 Y CB 1.587 40.108 38.460 0.102 0.000 1.296 139 Y HN 0.509 nan 8.280 nan 0.000 0.470 140 N N 0.501 119.257 118.700 0.094 0.000 2.314 140 N HA 0.483 5.223 4.740 -0.000 0.000 0.294 140 N C -1.604 173.844 175.510 -0.103 0.000 1.029 140 N CA -0.508 52.492 53.050 -0.083 0.000 0.845 140 N CB 1.857 40.298 38.487 -0.076 0.000 1.321 140 N HN 0.809 nan 8.380 nan 0.000 0.481 141 T N 3.597 118.028 114.554 -0.205 0.000 2.794 141 T HA 0.429 4.779 4.350 -0.000 0.000 0.280 141 T C 0.044 174.403 174.700 -0.567 0.000 0.987 141 T CA -0.328 61.537 62.100 -0.392 0.000 0.993 141 T CB 0.773 69.359 68.868 -0.470 0.000 0.939 141 T HN 0.362 nan 8.240 nan 0.000 0.449 142 I N 3.445 123.592 120.570 -0.705 0.000 2.355 142 I HA 0.353 4.523 4.170 -0.000 0.000 0.288 142 I C -0.814 175.008 176.117 -0.493 0.000 0.999 142 I CA -0.777 60.178 61.300 -0.576 0.000 1.163 142 I CB 1.070 38.629 38.000 -0.736 0.000 1.316 142 I HN 0.560 nan 8.210 nan 0.000 0.454 143 F N 6.649 126.518 119.950 -0.135 0.000 2.404 143 F HA 0.323 4.850 4.527 0.000 0.000 0.359 143 F C 0.402 176.167 175.800 -0.058 0.000 1.134 143 F CA -0.424 57.520 58.000 -0.094 0.000 1.160 143 F CB 0.455 39.371 39.000 -0.140 0.000 1.186 143 F HN 0.197 nan 8.300 nan 0.000 0.526 144 L N 3.817 125.115 121.223 0.125 0.000 2.410 144 L HA 0.077 4.417 4.340 -0.000 0.000 0.273 144 L C 0.496 177.465 176.870 0.165 0.000 1.152 144 L CA -0.079 54.777 54.840 0.027 0.000 0.855 144 L CB 0.356 42.275 42.059 -0.234 0.000 1.129 144 L HN 0.533 nan 8.230 nan 0.000 0.463 145 D N 3.378 123.822 120.400 0.075 0.000 2.468 145 D HA 0.045 4.685 4.640 -0.000 0.000 0.218 145 D C 0.842 177.255 176.300 0.188 0.000 1.155 145 D CA -0.261 53.831 54.000 0.152 0.000 0.924 145 D CB 0.536 41.378 40.800 0.070 0.000 1.029 145 D HN 0.283 nan 8.370 nan 0.000 0.515 146 F N 2.604 122.684 119.950 0.217 0.000 2.202 146 F HA -0.169 4.357 4.527 -0.001 0.000 0.301 146 F C 2.249 178.176 175.800 0.212 0.000 1.082 146 F CA 0.820 58.992 58.000 0.287 0.000 1.313 146 F CB -0.611 38.454 39.000 0.109 0.000 1.024 146 F HN 0.370 nan 8.300 nan 0.000 0.495 147 N N 0.765 119.643 118.700 0.298 0.000 2.069 147 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 147 N C 1.411 176.990 175.510 0.115 0.000 1.031 147 N CA 1.406 54.562 53.050 0.177 0.000 0.852 147 N CB -0.347 38.217 38.487 0.129 0.000 1.018 147 N HN 0.105 nan 8.380 nan 0.000 0.423 148 L N 0.116 121.386 121.223 0.078 0.000 2.610 148 L HA 0.272 4.612 4.340 -0.000 0.000 0.232 148 L C 1.300 178.144 176.870 -0.044 0.000 1.149 148 L CA 0.909 55.759 54.840 0.016 0.000 0.872 148 L CB -0.960 41.101 42.059 0.004 0.000 0.992 148 L HN 0.402 nan 8.230 nan 0.000 0.447 149 G N -0.349 108.423 108.800 -0.046 0.000 2.295 149 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.287 149 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.287 149 G C 0.955 175.553 174.900 -0.502 0.000 1.055 149 G CA 0.555 45.458 45.100 -0.328 0.000 0.922 149 G HN 0.480 nan 8.290 nan 0.000 0.503 150 E N -0.960 119.030 120.200 -0.350 0.000 2.268 150 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 150 E C 1.931 178.279 176.600 -0.420 0.000 0.995 150 E CA 1.284 57.501 56.400 -0.305 0.000 0.836 150 E CB -0.160 29.414 29.700 -0.209 0.000 0.763 150 E HN 1.023 nan 8.360 nan 0.000 0.491 151 H N -0.256 118.507 119.070 -0.511 0.000 2.546 151 H HA 0.100 4.656 4.556 -0.000 0.000 0.277 151 H C 1.637 176.955 175.328 -0.016 0.000 1.004 151 H CA 0.576 56.367 56.048 -0.429 0.000 1.231 151 H CB -0.057 29.271 29.762 -0.724 0.000 1.382 151 H HN -0.008 nan 8.280 nan 0.000 0.580 152 R N 0.831 121.006 120.500 -0.542 0.000 2.173 152 R HA 0.295 4.635 4.340 -0.000 0.000 0.208 152 R C 0.842 177.048 176.300 -0.157 0.000 1.035 152 R CA 0.386 56.311 56.100 -0.292 0.000 1.004 152 R CB 0.254 30.340 30.300 -0.357 0.000 0.917 152 R HN 0.286 nan 8.270 nan 0.000 0.462 153 A N 3.127 125.856 122.820 -0.152 0.000 2.572 153 A HA 0.012 4.332 4.320 -0.000 0.000 0.256 153 A C -1.585 175.933 177.584 -0.110 0.000 1.041 153 A CA -0.756 51.220 52.037 -0.102 0.000 0.790 153 A CB -0.019 18.942 19.000 -0.064 0.000 0.947 153 A HN 0.025 nan 8.150 nan 0.000 0.518 154 P HA -0.212 nan 4.420 nan 0.000 0.218 154 P C 0.926 178.075 177.300 -0.251 0.000 1.147 154 P CA 1.784 64.787 63.100 -0.162 0.000 0.827 154 P CB 0.221 31.842 31.700 -0.130 0.000 0.778 155 E N -2.019 117.997 120.200 -0.307 0.000 2.072 155 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 155 E C 1.681 177.846 176.600 -0.725 0.000 0.985 155 E CA 0.951 56.956 56.400 -0.657 0.000 0.801 155 E CB -0.963 28.284 29.700 -0.754 0.000 0.750 155 E HN 0.263 nan 8.360 nan 0.000 0.452 156 F N 0.369 120.008 119.950 -0.517 0.000 2.187 156 F HA -0.077 4.450 4.527 0.000 0.000 0.295 156 F C 1.892 177.477 175.800 -0.359 0.000 1.091 156 F CA 0.643 58.381 58.000 -0.437 0.000 1.308 156 F CB -0.258 38.536 39.000 -0.343 0.000 1.030 156 F HN -0.175 nan 8.300 nan 0.000 0.487 157 V N -0.290 119.384 119.914 -0.399 0.000 2.568 157 V HA -0.287 3.833 4.120 -0.000 0.000 0.253 157 V C 2.347 178.153 176.094 -0.479 0.000 1.072 157 V CA 2.026 64.058 62.300 -0.448 0.000 1.084 157 V CB -1.077 30.595 31.823 -0.253 0.000 0.676 157 V HN 0.348 nan 8.190 nan 0.000 0.469 158 S N -0.539 114.906 115.700 -0.425 0.000 2.428 158 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 158 S C 1.914 176.305 174.600 -0.349 0.000 1.014 158 S CA 1.084 59.077 58.200 -0.346 0.000 0.957 158 S CB 0.183 63.199 63.200 -0.305 0.000 0.784 158 S HN 0.436 nan 8.310 nan 0.000 0.499 159 V N 1.635 121.284 119.914 -0.441 0.000 2.379 159 V HA 0.101 4.220 4.120 -0.000 0.000 0.243 159 V C 0.785 176.585 176.094 -0.490 0.000 1.035 159 V CA 0.902 63.005 62.300 -0.328 0.000 1.035 159 V CB -0.340 31.332 31.823 -0.251 0.000 0.673 159 V HN 0.400 nan 8.190 nan 0.000 0.457 160 N N 0.402 118.590 118.700 -0.854 0.000 2.576 160 N HA 0.244 4.984 4.740 -0.000 0.000 0.269 160 N C -1.957 172.968 175.510 -0.975 0.000 1.058 160 N CA -2.109 50.347 53.050 -0.990 0.000 0.860 160 N CB 2.088 40.103 38.487 -0.786 0.000 1.249 160 N HN 0.001 nan 8.380 nan 0.000 0.525 161 P HA -0.132 nan 4.420 nan 0.000 0.221 161 P C 0.575 177.540 177.300 -0.559 0.000 1.145 161 P CA 1.075 63.753 63.100 -0.702 0.000 0.795 161 P CB 0.406 31.722 31.700 -0.641 0.000 0.775 162 N N -0.181 118.115 118.700 -0.674 0.000 2.467 162 N HA 0.039 4.779 4.740 -0.000 0.000 0.184 162 N C 0.405 175.839 175.510 -0.127 0.000 1.106 162 N CA 0.571 53.445 53.050 -0.295 0.000 0.892 162 N CB -0.200 38.209 38.487 -0.130 0.000 0.969 162 N HN -0.131 nan 8.380 nan 0.000 0.454 163 A N 0.606 123.309 122.820 -0.195 0.000 2.745 163 A HA -0.198 4.122 4.320 -0.000 0.000 0.296 163 A C -0.254 177.527 177.584 0.329 0.000 1.500 163 A CA 1.020 53.099 52.037 0.069 0.000 0.766 163 A CB -1.224 17.855 19.000 0.132 0.000 1.030 163 A HN 0.386 nan 8.150 nan 0.000 0.489 164 R N -1.514 119.178 120.500 0.319 0.000 2.888 164 R HA 0.747 5.087 4.340 -0.000 0.000 0.264 164 R C -0.080 176.528 176.300 0.512 0.000 1.045 164 R CA 0.015 56.358 56.100 0.406 0.000 0.962 164 R CB 1.522 31.959 30.300 0.229 0.000 1.210 164 R HN 0.850 nan 8.270 nan 0.000 0.479 165 V N -0.839 119.342 119.914 0.445 0.000 2.769 165 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 165 V C -2.119 174.131 176.094 0.259 0.000 1.058 165 V CA -1.920 60.618 62.300 0.397 0.000 0.952 165 V CB 1.683 33.736 31.823 0.383 0.000 1.019 165 V HN 0.644 nan 8.190 nan 0.000 0.445 166 P HA 0.735 nan 4.420 nan 0.000 0.280 166 P C -0.898 176.577 177.300 0.291 0.000 1.272 166 P CA -0.465 62.777 63.100 0.237 0.000 0.819 166 P CB 1.984 33.757 31.700 0.122 0.000 1.122 167 A N 0.879 123.907 122.820 0.348 0.000 2.486 167 A HA 0.643 4.963 4.320 -0.000 0.000 0.300 167 A C -1.693 176.099 177.584 0.346 0.000 1.048 167 A CA -0.586 51.656 52.037 0.342 0.000 0.696 167 A CB 1.244 20.447 19.000 0.337 0.000 1.278 167 A HN 0.511 nan 8.150 nan 0.000 0.405 168 L N 2.181 123.542 121.223 0.230 0.000 2.381 168 L HA 0.765 5.105 4.340 -0.000 0.000 0.268 168 L C -1.244 175.713 176.870 0.145 0.000 0.997 168 L CA -0.384 54.557 54.840 0.169 0.000 0.818 168 L CB 1.575 43.667 42.059 0.057 0.000 1.310 168 L HN 0.618 nan 8.230 nan 0.000 0.416 169 I N 3.820 124.453 120.570 0.106 0.000 2.355 169 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 169 I C -0.764 175.184 176.117 -0.281 0.000 0.999 169 I CA -0.510 60.760 61.300 -0.050 0.000 1.163 169 I CB 1.577 39.569 38.000 -0.012 0.000 1.316 169 I HN 0.541 nan 8.210 nan 0.000 0.454 170 D N 6.467 126.744 120.400 -0.205 0.000 2.494 170 D HA 0.087 4.727 4.640 -0.000 0.000 0.217 170 D C 1.290 177.395 176.300 -0.324 0.000 1.153 170 D CA -0.155 53.685 54.000 -0.267 0.000 0.954 170 D CB 0.415 41.209 40.800 -0.010 0.000 1.034 170 D HN 0.433 nan 8.370 nan 0.000 0.518 171 H N 2.264 121.203 119.070 -0.219 0.000 2.353 171 H HA -0.144 4.412 4.556 -0.001 0.000 0.298 171 H C 1.904 177.146 175.328 -0.144 0.000 1.103 171 H CA 1.515 57.475 56.048 -0.148 0.000 1.293 171 H CB -0.302 29.375 29.762 -0.142 0.000 1.372 171 H HN 0.530 nan 8.280 nan 0.000 0.501 172 G N 0.384 109.117 108.800 -0.112 0.000 2.462 172 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 172 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 172 G C 1.153 176.031 174.900 -0.037 0.000 1.121 172 G CA 0.358 45.411 45.100 -0.077 0.000 0.758 172 G HN 0.300 nan 8.290 nan 0.000 0.559 173 M N 1.240 120.817 119.600 -0.038 0.000 3.346 173 M HA 0.198 4.677 4.480 -0.000 0.000 0.240 173 M C 0.165 176.469 176.300 0.007 0.000 1.190 173 M CA -0.278 55.024 55.300 0.003 0.000 1.192 173 M CB 0.439 33.064 32.600 0.042 0.000 1.182 173 M HN 0.036 nan 8.290 nan 0.000 0.570 174 D N 2.217 122.623 120.400 0.010 0.000 2.708 174 D HA -0.235 4.405 4.640 -0.000 0.000 0.236 174 D C -0.421 175.897 176.300 0.031 0.000 1.146 174 D CA 0.835 54.847 54.000 0.020 0.000 0.662 174 D CB -0.927 39.884 40.800 0.017 0.000 1.059 174 D HN 0.705 nan 8.370 nan 0.000 0.428 175 N N -1.558 117.165 118.700 0.037 0.000 2.740 175 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 175 N C 0.061 175.587 175.510 0.025 0.000 1.062 175 N CA 0.861 53.942 53.050 0.051 0.000 0.704 175 N CB -1.256 37.301 38.487 0.116 0.000 0.968 175 N HN 0.536 nan 8.380 nan 0.000 0.547 176 L N 0.415 121.631 121.223 -0.011 0.000 2.455 176 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 176 L C 0.572 177.428 176.870 -0.024 0.000 1.174 176 L CA 0.322 55.153 54.840 -0.015 0.000 0.869 176 L CB 1.037 43.075 42.059 -0.036 0.000 1.130 176 L HN 0.187 nan 8.230 nan 0.000 0.474 177 S N 5.263 120.973 115.700 0.017 0.000 2.437 177 S HA 0.737 5.207 4.470 -0.000 0.000 0.305 177 S C -0.600 174.043 174.600 0.073 0.000 1.109 177 S CA -0.658 57.578 58.200 0.060 0.000 1.099 177 S CB 0.248 63.501 63.200 0.089 0.000 1.004 177 S HN 0.471 nan 8.310 nan 0.000 0.475 178 I N 6.534 127.130 120.570 0.042 0.000 2.436 178 I HA 0.592 4.762 4.170 -0.000 0.000 0.289 178 I C -0.175 176.021 176.117 0.132 0.000 1.010 178 I CA -0.583 60.712 61.300 -0.008 0.000 1.098 178 I CB 1.393 39.268 38.000 -0.209 0.000 1.266 178 I HN 0.661 nan 8.210 nan 0.000 0.434 179 W N 3.923 125.186 121.300 -0.061 0.000 2.820 179 W HA 0.758 5.418 4.660 -0.001 0.000 0.350 179 W C -0.770 175.733 176.519 -0.027 0.000 1.116 179 W CA -1.064 56.261 57.345 -0.035 0.000 1.146 179 W CB 0.934 30.357 29.460 -0.061 0.000 1.433 179 W HN 0.506 nan 8.180 nan 0.000 0.561 180 E N 0.571 120.840 120.200 0.116 0.000 7.510 180 E HA -0.183 4.167 4.350 -0.000 0.000 0.317 180 E C 1.072 177.636 176.600 -0.060 0.000 0.733 180 E CA 0.877 57.260 56.400 -0.029 0.000 1.377 180 E CB -0.885 28.658 29.700 -0.263 0.000 0.921 180 E HN 0.657 nan 8.360 nan 0.000 0.263 181 S N 1.567 117.261 115.700 -0.010 0.000 2.387 181 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 181 S C 1.821 176.360 174.600 -0.102 0.000 1.035 181 S CA 1.671 59.854 58.200 -0.028 0.000 1.014 181 S CB -0.176 63.040 63.200 0.026 0.000 0.836 181 S HN 0.671 nan 8.310 nan 0.000 0.466 182 G N 1.369 110.072 108.800 -0.161 0.000 2.418 182 G HA2 0.111 4.071 3.960 -0.000 0.000 0.217 182 G HA3 0.111 4.071 3.960 -0.000 0.000 0.217 182 G C 1.643 176.395 174.900 -0.246 0.000 1.158 182 G CA 0.777 45.724 45.100 -0.255 0.000 0.771 182 G HN 0.804 nan 8.290 nan 0.000 0.545 183 A N 0.515 123.197 122.820 -0.230 0.000 1.929 183 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 183 A C 2.361 179.862 177.584 -0.138 0.000 1.176 183 A CA 0.872 52.788 52.037 -0.203 0.000 0.628 183 A CB -0.252 18.580 19.000 -0.279 0.000 0.816 183 A HN 0.360 nan 8.150 nan 0.000 0.444 184 I N -0.049 120.446 120.570 -0.125 0.000 2.226 184 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 184 I C 2.334 178.404 176.117 -0.077 0.000 1.100 184 I CA 1.058 62.311 61.300 -0.078 0.000 1.374 184 I CB -0.326 37.634 38.000 -0.067 0.000 1.057 184 I HN 0.300 nan 8.210 nan 0.000 0.413 185 L N 0.174 121.323 121.223 -0.122 0.000 2.017 185 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 185 L C 2.568 179.302 176.870 -0.227 0.000 1.073 185 L CA 1.487 56.233 54.840 -0.157 0.000 0.745 185 L CB -0.649 41.316 42.059 -0.157 0.000 0.894 185 L HN 0.306 nan 8.230 nan 0.000 0.432 186 L N -1.074 120.004 121.223 -0.242 0.000 2.083 186 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 186 L C 2.733 179.460 176.870 -0.238 0.000 1.083 186 L CA 1.087 55.723 54.840 -0.339 0.000 0.752 186 L CB -0.820 41.105 42.059 -0.224 0.000 0.899 186 L HN 0.424 nan 8.230 nan 0.000 0.433 187 H N 0.682 119.637 119.070 -0.193 0.000 2.357 187 H HA -0.130 4.425 4.556 -0.000 0.000 0.301 187 H C 2.299 177.560 175.328 -0.112 0.000 1.082 187 H CA 1.505 57.478 56.048 -0.126 0.000 1.342 187 H CB 0.214 29.917 29.762 -0.099 0.000 1.389 187 H HN 0.275 nan 8.280 nan 0.000 0.511 188 L N 0.800 121.958 121.223 -0.108 0.000 2.017 188 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 188 L C 3.033 179.910 176.870 0.012 0.000 1.073 188 L CA 1.405 56.209 54.840 -0.059 0.000 0.745 188 L CB -0.514 41.536 42.059 -0.015 0.000 0.894 188 L HN 0.227 nan 8.230 nan 0.000 0.432 189 V N -3.293 116.508 119.914 -0.188 0.000 2.548 189 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 189 V C 2.114 178.106 176.094 -0.169 0.000 1.055 189 V CA 1.623 63.779 62.300 -0.239 0.000 1.065 189 V CB -0.777 30.677 31.823 -0.615 0.000 0.681 189 V HN 0.418 nan 8.190 nan 0.000 0.462 190 N N 1.119 119.659 118.700 -0.267 0.000 2.120 190 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 190 N C 1.920 177.476 175.510 0.077 0.000 1.024 190 N CA 2.113 55.149 53.050 -0.023 0.000 0.852 190 N CB -0.205 38.244 38.487 -0.062 0.000 1.003 190 N HN 0.633 nan 8.380 nan 0.000 0.424 191 K N 0.104 120.478 120.400 -0.044 0.000 2.026 191 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 191 K C 2.157 178.862 176.600 0.175 0.000 1.048 191 K CA 1.010 57.293 56.287 -0.007 0.000 0.929 191 K CB -0.288 32.119 32.500 -0.155 0.000 0.713 191 K HN 0.107 nan 8.250 nan 0.000 0.439 192 Y N 0.111 120.544 120.300 0.222 0.000 2.128 192 Y HA -0.334 4.216 4.550 0.000 0.000 0.284 192 Y C 2.191 178.194 175.900 0.172 0.000 1.154 192 Y CA 2.113 60.340 58.100 0.212 0.000 1.149 192 Y CB -0.452 38.056 38.460 0.080 0.000 0.976 192 Y HN 0.238 nan 8.280 nan 0.000 0.505 193 Y N 1.944 122.373 120.300 0.215 0.000 2.181 193 Y HA -0.231 4.318 4.550 -0.000 0.000 0.288 193 Y C 2.403 178.338 175.900 0.058 0.000 1.146 193 Y CA 2.309 60.515 58.100 0.175 0.000 1.164 193 Y CB -0.629 38.013 38.460 0.303 0.000 0.982 193 Y HN 0.304 nan 8.280 nan 0.000 0.515 194 K N -0.260 120.061 120.400 -0.132 0.000 2.217 194 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 194 K C 1.603 178.082 176.600 -0.202 0.000 1.051 194 K CA 1.764 57.895 56.287 -0.260 0.000 0.952 194 K CB -0.295 32.149 32.500 -0.093 0.000 0.736 194 K HN 0.401 nan 8.250 nan 0.000 0.453 195 E N 0.600 120.708 120.200 -0.152 0.000 2.122 195 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 195 E C 1.706 178.182 176.600 -0.206 0.000 0.977 195 E CA 1.630 57.943 56.400 -0.144 0.000 0.820 195 E CB 0.257 29.904 29.700 -0.088 0.000 0.770 195 E HN 0.625 nan 8.360 nan 0.000 0.462 196 T N -3.748 110.620 114.554 -0.310 0.000 2.990 196 T HA 0.282 4.632 4.350 -0.000 0.000 0.250 196 T C 1.583 176.189 174.700 -0.156 0.000 1.041 196 T CA 0.536 62.470 62.100 -0.276 0.000 1.010 196 T CB 0.877 69.459 68.868 -0.476 0.000 1.003 196 T HN 0.249 nan 8.240 nan 0.000 0.499 197 G N 1.612 110.298 108.800 -0.190 0.000 2.179 197 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 197 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 197 G C -0.062 174.932 174.900 0.156 0.000 0.977 197 G CA 0.109 45.124 45.100 -0.140 0.000 0.641 197 G HN 0.831 nan 8.290 nan 0.000 0.533 198 N N 0.860 119.701 118.700 0.235 0.000 2.446 198 N HA 0.515 5.255 4.740 -0.000 0.000 0.265 198 N C -2.293 173.538 175.510 0.535 0.000 0.975 198 N CA -2.360 50.897 53.050 0.345 0.000 0.928 198 N CB 2.056 40.701 38.487 0.263 0.000 1.160 198 N HN 0.043 nan 8.380 nan 0.000 0.495 199 P HA 0.075 nan 4.420 nan 0.000 0.226 199 P C 0.029 177.450 177.300 0.201 0.000 1.783 199 P CA -0.152 63.103 63.100 0.258 0.000 0.980 199 P CB -0.116 31.480 31.700 -0.173 0.000 1.967 200 L N 2.488 123.824 121.223 0.188 0.000 2.540 200 L HA -0.038 4.301 4.340 -0.000 0.000 0.276 200 L C 1.297 178.128 176.870 -0.065 0.000 1.212 200 L CA 0.272 55.077 54.840 -0.058 0.000 0.893 200 L CB -0.143 41.682 42.059 -0.390 0.000 1.138 200 L HN 0.276 nan 8.230 nan 0.000 0.491 201 L N 3.941 125.118 121.223 -0.077 0.000 4.367 201 L HA -0.307 4.033 4.340 -0.000 0.000 0.424 201 L C 0.181 177.141 176.870 0.151 0.000 1.152 201 L CA 0.855 55.665 54.840 -0.050 0.000 0.974 201 L CB -1.807 40.178 42.059 -0.124 0.000 2.012 201 L HN 0.768 nan 8.230 nan 0.000 0.922 202 W N -1.192 120.044 121.300 -0.106 0.000 3.898 202 W HA 0.625 5.285 4.660 -0.000 0.000 0.387 202 W C -0.577 175.877 176.519 -0.108 0.000 1.146 202 W CA 0.070 57.363 57.345 -0.087 0.000 1.065 202 W CB 1.690 31.103 29.460 -0.079 0.000 1.660 202 W HN -0.213 nan 8.180 nan 0.000 0.627 203 S N 0.240 115.534 115.700 -0.678 0.000 2.543 203 S HA 0.139 4.609 4.470 -0.000 0.000 0.274 203 S C -0.626 173.463 174.600 -0.853 0.000 1.149 203 S CA -0.135 57.686 58.200 -0.632 0.000 0.866 203 S CB 1.172 64.067 63.200 -0.508 0.000 1.111 203 S HN 0.453 nan 8.310 nan 0.000 0.457 204 D N 1.430 121.492 120.400 -0.564 0.000 2.339 204 D HA 0.159 4.799 4.640 -0.000 0.000 0.217 204 D C 0.062 176.190 176.300 -0.287 0.000 1.050 204 D CA -0.007 53.694 54.000 -0.498 0.000 0.856 204 D CB 0.008 40.646 40.800 -0.271 0.000 0.922 204 D HN 0.412 nan 8.370 nan 0.000 0.518 205 D N -0.370 119.849 120.400 -0.302 0.000 2.280 205 D HA 0.148 4.787 4.640 -0.000 0.000 0.236 205 D C 0.945 177.112 176.300 -0.221 0.000 1.082 205 D CA -0.638 53.243 54.000 -0.198 0.000 0.834 205 D CB 1.071 41.781 40.800 -0.150 0.000 1.100 205 D HN -0.213 nan 8.370 nan 0.000 0.486 206 L N 3.935 125.072 121.223 -0.142 0.000 2.013 206 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 206 L C 2.354 179.161 176.870 -0.105 0.000 1.073 206 L CA 2.220 56.992 54.840 -0.112 0.000 0.753 206 L CB -0.927 41.101 42.059 -0.052 0.000 0.890 206 L HN 0.687 nan 8.230 nan 0.000 0.432 207 A N -0.789 121.980 122.820 -0.085 0.000 1.883 207 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 207 A C 2.066 179.608 177.584 -0.071 0.000 1.186 207 A CA 2.093 54.093 52.037 -0.061 0.000 0.624 207 A CB -0.714 18.259 19.000 -0.045 0.000 0.822 207 A HN 0.424 nan 8.150 nan 0.000 0.444 208 D N -0.551 119.780 120.400 -0.114 0.000 2.117 208 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 208 D C 2.238 178.434 176.300 -0.173 0.000 0.982 208 D CA 1.369 55.296 54.000 -0.121 0.000 0.828 208 D CB -0.458 40.243 40.800 -0.164 0.000 0.967 208 D HN 0.622 nan 8.370 nan 0.000 0.464 209 Q N 0.313 119.914 119.800 -0.331 0.000 2.135 209 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 209 Q C 2.229 178.193 176.000 -0.059 0.000 0.981 209 Q CA 1.700 57.238 55.803 -0.442 0.000 0.856 209 Q CB -0.155 28.240 28.738 -0.572 0.000 0.902 209 Q HN 0.304 nan 8.270 nan 0.000 0.425 210 S N 0.112 115.797 115.700 -0.025 0.000 2.423 210 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 210 S C 1.844 176.485 174.600 0.067 0.000 1.014 210 S CA 0.662 58.887 58.200 0.041 0.000 0.965 210 S CB -0.005 63.197 63.200 0.004 0.000 0.785 210 S HN 0.221 nan 8.310 nan 0.000 0.495 211 Q N 1.201 121.042 119.800 0.068 0.000 2.083 211 Q HA 0.217 4.557 4.340 -0.000 0.000 0.198 211 Q C 2.320 178.491 176.000 0.285 0.000 0.969 211 Q CA 1.091 56.973 55.803 0.132 0.000 0.838 211 Q CB -0.584 28.244 28.738 0.151 0.000 0.900 211 Q HN 0.630 nan 8.270 nan 0.000 0.436 212 I N 1.055 121.789 120.570 0.273 0.000 2.226 212 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 212 I C 1.802 178.166 176.117 0.411 0.000 1.100 212 I CA 1.085 62.616 61.300 0.386 0.000 1.374 212 I CB -0.353 37.865 38.000 0.363 0.000 1.057 212 I HN 0.285 nan 8.210 nan 0.000 0.413 213 N N 0.736 119.653 118.700 0.362 0.000 2.120 213 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 213 N C 2.007 177.749 175.510 0.388 0.000 1.024 213 N CA 1.120 54.405 53.050 0.391 0.000 0.852 213 N CB -0.178 38.545 38.487 0.393 0.000 1.003 213 N HN 0.338 nan 8.380 nan 0.000 0.424 214 A N 0.755 123.704 122.820 0.215 0.000 1.883 214 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 214 A C 1.739 179.374 177.584 0.085 0.000 1.186 214 A CA 1.299 53.364 52.037 0.047 0.000 0.624 214 A CB -1.103 17.774 19.000 -0.205 0.000 0.822 214 A HN 0.462 nan 8.150 nan 0.000 0.444 215 W N -0.869 120.589 121.300 0.262 0.000 2.388 215 W HA -0.021 4.640 4.660 0.001 0.000 0.294 215 W C 2.029 178.740 176.519 0.320 0.000 1.212 215 W CA 0.752 58.315 57.345 0.364 0.000 1.271 215 W CB -0.341 29.337 29.460 0.363 0.000 1.126 215 W HN 0.372 nan 8.180 nan 0.000 0.535 216 L N -0.816 120.656 121.223 0.415 0.000 2.017 216 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 216 L C 2.035 178.916 176.870 0.018 0.000 1.073 216 L CA 1.879 56.803 54.840 0.140 0.000 0.745 216 L CB -1.120 40.971 42.059 0.053 0.000 0.894 216 L HN -0.053 nan 8.230 nan 0.000 0.432 217 F N -1.682 118.335 119.950 0.113 0.000 2.186 217 F HA -0.206 4.321 4.527 0.000 0.000 0.299 217 F C 2.241 178.105 175.800 0.108 0.000 1.090 217 F CA 1.581 59.623 58.000 0.070 0.000 1.307 217 F CB -0.482 38.551 39.000 0.055 0.000 1.019 217 F HN 0.178 nan 8.300 nan 0.000 0.489 218 F N 0.980 121.031 119.950 0.169 0.000 2.134 218 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 218 F C 2.586 178.428 175.800 0.070 0.000 1.097 218 F CA 1.726 59.793 58.000 0.112 0.000 1.264 218 F CB -0.837 38.229 39.000 0.110 0.000 1.001 218 F HN -0.054 nan 8.300 nan 0.000 0.479 219 Q N 0.342 120.066 119.800 -0.127 0.000 2.020 219 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 219 Q C 2.288 178.055 176.000 -0.388 0.000 0.982 219 Q CA 2.873 58.329 55.803 -0.578 0.000 0.838 219 Q CB -0.743 27.375 28.738 -1.034 0.000 0.899 219 Q HN 0.575 nan 8.270 nan 0.000 0.423 220 T N -2.128 112.271 114.554 -0.258 0.000 2.867 220 T HA 0.008 4.358 4.350 -0.000 0.000 0.268 220 T C 1.929 176.544 174.700 -0.141 0.000 1.057 220 T CA 1.558 63.536 62.100 -0.204 0.000 1.136 220 T CB -0.102 68.651 68.868 -0.192 0.000 0.874 220 T HN 0.130 nan 8.240 nan 0.000 0.466 221 S N 0.374 116.035 115.700 -0.064 0.000 2.499 221 S HA 0.370 4.840 4.470 -0.000 0.000 0.225 221 S C 2.121 176.701 174.600 -0.034 0.000 1.050 221 S CA 0.238 58.436 58.200 -0.003 0.000 0.928 221 S CB 0.096 63.367 63.200 0.118 0.000 0.803 221 S HN 0.701 nan 8.310 nan 0.000 0.506 222 G N -0.082 108.660 108.800 -0.096 0.000 2.784 222 G HA2 0.062 4.021 3.960 -0.000 0.000 0.208 222 G HA3 0.062 4.021 3.960 -0.000 0.000 0.208 222 G C 0.983 175.743 174.900 -0.234 0.000 1.120 222 G CA -0.063 44.966 45.100 -0.119 0.000 0.774 222 G HN 0.494 nan 8.290 nan 0.000 0.528 223 H N 0.682 119.456 119.070 -0.494 0.000 2.297 223 H HA 0.235 4.791 4.556 -0.001 0.000 0.317 223 H C 2.734 177.756 175.328 -0.509 0.000 1.062 223 H CA 1.010 56.764 56.048 -0.490 0.000 1.431 223 H CB 0.006 29.419 29.762 -0.580 0.000 1.452 223 H HN 0.164 nan 8.280 nan 0.000 0.565 224 A N 1.712 124.081 122.820 -0.751 0.000 1.883 224 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 224 A C -0.188 176.982 177.584 -0.690 0.000 1.186 224 A CA 1.746 53.049 52.037 -1.224 0.000 0.624 224 A CB -1.525 16.768 19.000 -1.179 0.000 0.822 224 A HN 0.442 nan 8.150 nan 0.000 0.444 225 P HA -0.161 nan 4.420 nan 0.000 0.215 225 P C 1.654 178.852 177.300 -0.169 0.000 1.153 225 P CA 1.250 64.229 63.100 -0.202 0.000 0.853 225 P CB -0.124 31.506 31.700 -0.117 0.000 0.788 226 M N -1.611 117.900 119.600 -0.148 0.000 2.132 226 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 226 M C 2.214 178.496 176.300 -0.030 0.000 1.065 226 M CA 1.505 56.789 55.300 -0.027 0.000 1.122 226 M CB -1.427 31.203 32.600 0.050 0.000 1.365 226 M HN -0.014 nan 8.290 nan 0.000 0.411 227 I N -0.116 120.375 120.570 -0.131 0.000 2.286 227 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 227 I C 2.524 178.690 176.117 0.082 0.000 1.115 227 I CA 1.299 62.594 61.300 -0.007 0.000 1.392 227 I CB -0.885 37.083 38.000 -0.054 0.000 1.065 227 I HN 0.327 nan 8.210 nan 0.000 0.418 228 G N 0.082 108.886 108.800 0.007 0.000 2.422 228 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 228 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 228 G C 1.565 176.477 174.900 0.020 0.000 1.146 228 G CA 0.384 45.525 45.100 0.068 0.000 0.769 228 G HN 0.273 nan 8.290 nan 0.000 0.547 229 Q N 0.599 120.325 119.800 -0.123 0.000 2.123 229 Q HA 0.131 4.471 4.340 -0.000 0.000 0.199 229 Q C 2.860 178.857 176.000 -0.006 0.000 0.966 229 Q CA 1.252 56.886 55.803 -0.282 0.000 0.845 229 Q CB -0.824 27.304 28.738 -1.015 0.000 0.907 229 Q HN 0.441 nan 8.270 nan 0.000 0.439 230 A N 0.840 123.726 122.820 0.111 0.000 1.898 230 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 230 A C 2.258 179.981 177.584 0.233 0.000 1.181 230 A CA 1.009 53.203 52.037 0.261 0.000 0.620 230 A CB -0.725 18.423 19.000 0.246 0.000 0.819 230 A HN 0.308 nan 8.150 nan 0.000 0.442 231 L N -1.483 119.892 121.223 0.254 0.000 2.046 231 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 231 L C 2.644 179.737 176.870 0.370 0.000 1.077 231 L CA 1.849 56.907 54.840 0.364 0.000 0.747 231 L CB -0.678 41.623 42.059 0.404 0.000 0.896 231 L HN 0.660 nan 8.230 nan 0.000 0.432 232 H N -0.089 119.105 119.070 0.207 0.000 2.290 232 H HA -0.206 4.349 4.556 -0.000 0.000 0.298 232 H C 1.991 177.296 175.328 -0.039 0.000 1.087 232 H CA 2.061 58.182 56.048 0.121 0.000 1.291 232 H CB -0.266 29.367 29.762 -0.214 0.000 1.369 232 H HN 0.185 nan 8.280 nan 0.000 0.492 233 F N -0.433 119.524 119.950 0.012 0.000 2.325 233 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 233 F C 2.665 178.383 175.800 -0.136 0.000 1.090 233 F CA 0.935 58.889 58.000 -0.076 0.000 1.392 233 F CB -0.031 38.976 39.000 0.012 0.000 1.053 233 F HN 0.106 nan 8.300 nan 0.000 0.521 234 R N -0.574 119.898 120.500 -0.047 0.000 2.093 234 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 234 R C 1.011 176.921 176.300 -0.650 0.000 1.101 234 R CA 1.847 57.724 56.100 -0.373 0.000 0.979 234 R CB -0.476 29.499 30.300 -0.542 0.000 0.877 234 R HN 0.340 nan 8.270 nan 0.000 0.441 235 Y N -3.081 117.010 120.300 -0.348 0.000 2.512 235 Y HA 0.276 4.827 4.550 0.001 0.000 0.268 235 Y C 0.638 176.029 175.900 -0.849 0.000 1.102 235 Y CA -0.299 57.374 58.100 -0.712 0.000 1.261 235 Y CB 0.568 38.301 38.460 -1.212 0.000 1.250 235 Y HN -0.091 nan 8.280 nan 0.000 0.506 236 F N -1.689 118.214 119.950 -0.078 0.000 2.706 236 F HA 0.221 4.747 4.527 -0.001 0.000 0.313 236 F C 0.890 176.492 175.800 -0.331 0.000 1.096 236 F CA -0.430 57.468 58.000 -0.171 0.000 1.219 236 F CB -0.022 38.923 39.000 -0.091 0.000 1.051 236 F HN 0.012 nan 8.300 nan 0.000 0.568 237 H N 0.976 119.768 119.070 -0.463 0.000 2.615 237 H HA 0.028 4.583 4.556 -0.000 0.000 0.363 237 H C 1.468 176.768 175.328 -0.046 0.000 1.148 237 H CA 0.572 56.426 56.048 -0.323 0.000 1.401 237 H CB 1.552 31.169 29.762 -0.242 0.000 1.461 237 H HN 0.215 nan 8.280 nan 0.000 0.588 238 S N 2.188 117.580 115.700 -0.514 0.000 2.465 238 S HA -0.143 4.327 4.470 -0.000 0.000 0.241 238 S C 0.536 175.054 174.600 -0.137 0.000 1.000 238 S CA 0.953 58.984 58.200 -0.280 0.000 0.964 238 S CB -0.098 62.923 63.200 -0.298 0.000 0.763 238 S HN 0.718 nan 8.310 nan 0.000 0.512 239 Q N -0.308 119.460 119.800 -0.054 0.000 2.522 239 Q HA 0.420 4.760 4.340 -0.000 0.000 0.285 239 Q C -1.469 174.658 176.000 0.213 0.000 0.982 239 Q CA -1.225 54.631 55.803 0.089 0.000 0.805 239 Q CB 1.099 29.892 28.738 0.093 0.000 1.457 239 Q HN 0.159 nan 8.270 nan 0.000 0.394 240 K N 2.295 122.771 120.400 0.127 0.000 2.339 240 K HA 0.361 4.681 4.320 -0.000 0.000 0.286 240 K C -1.018 175.655 176.600 0.122 0.000 1.050 240 K CA -0.188 56.166 56.287 0.111 0.000 0.956 240 K CB 0.424 32.951 32.500 0.044 0.000 0.990 240 K HN 0.672 nan 8.250 nan 0.000 0.475 241 I N 5.207 125.849 120.570 0.121 0.000 2.623 241 I HA 0.133 4.303 4.170 -0.000 0.000 0.275 241 I C 0.864 176.967 176.117 -0.023 0.000 1.108 241 I CA -0.584 60.741 61.300 0.043 0.000 1.120 241 I CB 1.394 39.398 38.000 0.007 0.000 1.249 241 I HN 0.830 nan 8.210 nan 0.000 0.500 242 A N 3.412 126.221 122.820 -0.019 0.000 1.958 242 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 242 A C 2.405 179.950 177.584 -0.065 0.000 1.178 242 A CA 2.644 54.660 52.037 -0.035 0.000 0.642 242 A CB -0.456 18.528 19.000 -0.027 0.000 0.816 242 A HN 0.728 nan 8.150 nan 0.000 0.453 243 S N -0.104 115.545 115.700 -0.086 0.000 2.402 243 S HA 0.087 4.557 4.470 -0.000 0.000 0.229 243 S C 2.026 176.512 174.600 -0.191 0.000 1.021 243 S CA 1.269 59.398 58.200 -0.118 0.000 0.974 243 S CB -0.603 62.533 63.200 -0.108 0.000 0.800 243 S HN 0.920 nan 8.310 nan 0.000 0.484 244 A N 1.628 124.288 122.820 -0.266 0.000 1.897 244 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 244 A C 2.400 179.875 177.584 -0.182 0.000 1.181 244 A CA 1.343 53.107 52.037 -0.454 0.000 0.620 244 A CB -1.064 17.282 19.000 -1.091 0.000 0.821 244 A HN 0.409 nan 8.150 nan 0.000 0.443 245 V N 0.228 120.108 119.914 -0.057 0.000 2.287 245 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 245 V C 2.559 178.674 176.094 0.036 0.000 1.053 245 V CA 2.443 64.784 62.300 0.068 0.000 1.027 245 V CB -0.757 31.081 31.823 0.025 0.000 0.646 245 V HN 0.789 nan 8.190 nan 0.000 0.447 246 E N 0.209 120.390 120.200 -0.032 0.000 2.110 246 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 246 E C 2.435 178.989 176.600 -0.077 0.000 0.988 246 E CA 1.448 57.825 56.400 -0.038 0.000 0.804 246 E CB -0.132 29.537 29.700 -0.051 0.000 0.745 246 E HN 0.509 nan 8.360 nan 0.000 0.458 247 R N -0.553 119.835 120.500 -0.187 0.000 2.080 247 R HA -0.198 4.142 4.340 -0.000 0.000 0.236 247 R C 2.009 178.105 176.300 -0.341 0.000 1.137 247 R CA 1.994 57.891 56.100 -0.338 0.000 0.943 247 R CB -0.425 29.517 30.300 -0.596 0.000 0.846 247 R HN 0.301 nan 8.270 nan 0.000 0.431 248 Y N 0.088 120.393 120.300 0.009 0.000 2.337 248 Y HA -0.050 4.500 4.550 -0.000 0.000 0.293 248 Y C 2.608 178.551 175.900 0.072 0.000 1.123 248 Y CA 1.435 59.569 58.100 0.055 0.000 1.201 248 Y CB -0.067 38.456 38.460 0.105 0.000 1.011 248 Y HN 0.139 nan 8.280 nan 0.000 0.545 249 T N -0.477 114.187 114.554 0.183 0.000 2.821 249 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 249 T C 1.159 175.939 174.700 0.133 0.000 1.046 249 T CA 1.594 63.785 62.100 0.152 0.000 1.139 249 T CB -0.319 68.615 68.868 0.109 0.000 0.871 249 T HN 0.271 nan 8.240 nan 0.000 0.454 250 D N 0.792 121.242 120.400 0.085 0.000 2.117 250 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 250 D C 2.219 178.585 176.300 0.109 0.000 0.987 250 D CA 0.964 55.013 54.000 0.081 0.000 0.829 250 D CB -0.301 40.516 40.800 0.028 0.000 0.961 250 D HN 0.343 nan 8.370 nan 0.000 0.460 251 E N 0.539 120.796 120.200 0.095 0.000 2.077 251 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 251 E C 1.976 178.672 176.600 0.159 0.000 0.989 251 E CA 0.651 57.120 56.400 0.116 0.000 0.800 251 E CB -0.209 29.558 29.700 0.111 0.000 0.746 251 E HN 0.047 nan 8.360 nan 0.000 0.452 252 V N 0.781 120.805 119.914 0.184 0.000 2.343 252 V HA -0.223 3.896 4.120 -0.000 0.000 0.247 252 V C 2.426 178.713 176.094 0.322 0.000 1.051 252 V CA 2.174 64.613 62.300 0.232 0.000 1.036 252 V CB -0.486 31.478 31.823 0.234 0.000 0.654 252 V HN 0.244 nan 8.190 nan 0.000 0.451 253 R N -0.425 120.248 120.500 0.289 0.000 2.115 253 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 253 R C 2.542 179.041 176.300 0.332 0.000 1.111 253 R CA 1.339 57.665 56.100 0.377 0.000 0.976 253 R CB -0.347 30.170 30.300 0.361 0.000 0.870 253 R HN 0.447 nan 8.270 nan 0.000 0.445 254 R N 1.160 121.805 120.500 0.242 0.000 2.073 254 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 254 R C 2.244 178.668 176.300 0.208 0.000 1.134 254 R CA 1.957 58.181 56.100 0.207 0.000 0.952 254 R CB -0.274 30.122 30.300 0.159 0.000 0.850 254 R HN 0.224 nan 8.270 nan 0.000 0.433 255 V N -1.695 118.341 119.914 0.204 0.000 2.515 255 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 255 V C 1.856 178.001 176.094 0.084 0.000 1.058 255 V CA 1.375 63.815 62.300 0.234 0.000 1.064 255 V CB -1.144 30.731 31.823 0.087 0.000 0.675 255 V HN 0.261 nan 8.190 nan 0.000 0.461 256 Y N 2.412 122.676 120.300 -0.060 0.000 2.352 256 Y HA 0.146 4.695 4.550 -0.000 0.000 0.292 256 Y C 2.699 178.340 175.900 -0.432 0.000 1.136 256 Y CA 1.530 59.371 58.100 -0.431 0.000 1.227 256 Y CB -0.629 37.206 38.460 -1.041 0.000 0.991 256 Y HN 0.353 nan 8.280 nan 0.000 0.545 257 G N -0.979 107.845 108.800 0.040 0.000 2.422 257 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.218 257 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.218 257 G C 1.706 176.691 174.900 0.143 0.000 1.140 257 G CA 1.119 46.367 45.100 0.248 0.000 0.775 257 G HN 0.263 nan 8.290 nan 0.000 0.545 258 V N 0.605 120.601 119.914 0.136 0.000 2.343 258 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 258 V C 2.992 179.154 176.094 0.114 0.000 1.051 258 V CA 1.436 63.815 62.300 0.132 0.000 1.036 258 V CB -0.302 31.623 31.823 0.170 0.000 0.654 258 V HN 0.249 nan 8.190 nan 0.000 0.451 259 V N -0.008 119.921 119.914 0.025 0.000 2.358 259 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 259 V C 2.517 178.430 176.094 -0.302 0.000 1.047 259 V CA 2.145 64.285 62.300 -0.267 0.000 1.035 259 V CB -0.566 30.910 31.823 -0.578 0.000 0.658 259 V HN 0.606 nan 8.190 nan 0.000 0.452 260 E N 0.414 120.541 120.200 -0.123 0.000 2.038 260 E HA -0.286 4.063 4.350 -0.000 0.000 0.195 260 E C 2.206 178.788 176.600 -0.030 0.000 1.000 260 E CA 2.253 58.644 56.400 -0.015 0.000 0.803 260 E CB -0.428 29.421 29.700 0.249 0.000 0.750 260 E HN 0.515 nan 8.360 nan 0.000 0.448 261 M N -0.223 119.388 119.600 0.017 0.000 2.065 261 M HA -0.212 4.268 4.480 -0.000 0.000 0.259 261 M C 2.168 178.455 176.300 -0.022 0.000 1.069 261 M CA 2.312 57.622 55.300 0.016 0.000 1.110 261 M CB -0.250 32.376 32.600 0.044 0.000 1.328 261 M HN 0.217 nan 8.290 nan 0.000 0.405 262 A N 0.596 123.398 122.820 -0.031 0.000 1.908 262 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 262 A C 2.033 179.523 177.584 -0.157 0.000 1.181 262 A CA 1.819 53.831 52.037 -0.043 0.000 0.627 262 A CB -1.124 17.884 19.000 0.013 0.000 0.818 262 A HN 0.635 nan 8.150 nan 0.000 0.445 263 L N -0.955 120.102 121.223 -0.277 0.000 2.056 263 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 263 L C 3.111 179.884 176.870 -0.161 0.000 1.078 263 L CA 0.985 55.639 54.840 -0.311 0.000 0.749 263 L CB -0.583 41.209 42.059 -0.445 0.000 0.901 263 L HN 0.446 nan 8.230 nan 0.000 0.433 264 A N 0.078 122.837 122.820 -0.101 0.000 1.902 264 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 264 A C 2.164 179.727 177.584 -0.035 0.000 1.181 264 A CA 1.728 53.737 52.037 -0.047 0.000 0.623 264 A CB -0.449 18.541 19.000 -0.017 0.000 0.818 264 A HN 0.458 nan 8.150 nan 0.000 0.443 265 E N -0.681 119.499 120.200 -0.032 0.000 2.110 265 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 265 E C 2.256 178.846 176.600 -0.016 0.000 0.988 265 E CA 0.783 57.174 56.400 -0.015 0.000 0.804 265 E CB -0.140 29.559 29.700 -0.002 0.000 0.745 265 E HN 0.368 nan 8.360 nan 0.000 0.458 266 R N 0.639 121.117 120.500 -0.035 0.000 2.096 266 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 266 R C 2.272 178.567 176.300 -0.009 0.000 1.127 266 R CA 1.028 57.113 56.100 -0.024 0.000 0.968 266 R CB -0.490 29.774 30.300 -0.059 0.000 0.861 266 R HN 0.145 nan 8.270 nan 0.000 0.440 267 R N 1.292 121.778 120.500 -0.023 0.000 2.066 267 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 267 R C 2.148 178.452 176.300 0.006 0.000 1.131 267 R CA 1.678 57.779 56.100 0.001 0.000 0.955 267 R CB -0.182 30.113 30.300 -0.009 0.000 0.851 267 R HN 0.274 nan 8.270 nan 0.000 0.432 268 E N -0.161 120.038 120.200 -0.002 0.000 2.118 268 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 268 E C 1.634 178.234 176.600 -0.000 0.000 0.992 268 E CA 1.357 57.756 56.400 -0.001 0.000 0.804 268 E CB -0.123 29.576 29.700 -0.002 0.000 0.741 268 E HN 0.515 nan 8.360 nan 0.000 0.458 269 A N 0.623 123.444 122.820 0.002 0.000 1.969 269 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 269 A C 2.130 179.714 177.584 -0.001 0.000 1.169 269 A CA 0.774 52.813 52.037 0.003 0.000 0.635 269 A CB -0.346 18.660 19.000 0.010 0.000 0.810 269 A HN 0.296 nan 8.150 nan 0.000 0.445 270 L N -0.616 120.608 121.223 0.002 0.000 2.095 270 L HA -0.083 4.256 4.340 -0.000 0.000 0.204 270 L C 2.280 179.128 176.870 -0.037 0.000 1.080 270 L CA 0.643 55.472 54.840 -0.019 0.000 0.759 270 L CB -0.393 41.664 42.059 -0.003 0.000 0.914 270 L HN 0.198 nan 8.230 nan 0.000 0.439 271 V N -0.176 119.726 119.914 -0.020 0.000 2.944 271 V HA -0.231 3.889 4.120 -0.000 0.000 0.265 271 V C 1.350 177.430 176.094 -0.023 0.000 1.125 271 V CA 1.178 63.465 62.300 -0.021 0.000 1.145 271 V CB -0.910 30.908 31.823 -0.008 0.000 0.725 271 V HN 0.312 nan 8.190 nan 0.000 0.510 297 Y N 3.100 123.414 120.300 0.023 0.000 2.712 297 Y HA 0.284 4.835 4.550 0.000 0.000 0.333 297 Y C -2.097 173.739 175.900 -0.107 0.000 1.225 297 Y CA -1.219 56.869 58.100 -0.019 0.000 1.499 297 Y CB 0.442 38.884 38.460 -0.031 0.000 1.288 297 Y HN -0.043 nan 8.280 nan 0.000 0.575 298 P HA 0.045 nan 4.420 nan 0.000 0.267 298 P C -1.188 175.425 177.300 -1.146 0.000 1.205 298 P CA 0.175 62.572 63.100 -1.172 0.000 0.765 298 P CB 1.185 32.080 31.700 -1.343 0.000 0.828 299 V N 4.537 123.872 119.914 -0.965 0.000 2.555 299 V HA 0.438 4.557 4.120 -0.000 0.000 0.302 299 V C -0.425 175.167 176.094 -0.836 0.000 1.038 299 V CA -0.323 61.570 62.300 -0.678 0.000 0.887 299 V CB 1.556 33.194 31.823 -0.308 0.000 0.991 299 V HN 0.605 nan 8.190 nan 0.000 0.434 300 W N 3.243 124.524 121.300 -0.033 0.000 2.799 300 W HA 0.591 5.250 4.660 -0.002 0.000 0.349 300 W C 0.894 177.347 176.519 -0.109 0.000 1.100 300 W CA -0.753 56.594 57.345 0.003 0.000 1.174 300 W CB 1.458 30.933 29.460 0.024 0.000 1.427 300 W HN 0.355 nan 8.180 nan 0.000 0.547 301 L N 1.215 122.493 121.223 0.091 0.000 2.083 301 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 301 L C 0.340 177.192 176.870 -0.030 0.000 1.083 301 L CA 0.944 55.636 54.840 -0.246 0.000 0.752 301 L CB -0.603 41.041 42.059 -0.693 0.000 0.899 301 L HN 0.153 nan 8.230 nan 0.000 0.433 302 V N -0.969 119.003 119.914 0.097 0.000 2.656 302 V HA 0.493 4.613 4.120 -0.000 0.000 0.307 302 V C 0.750 176.911 176.094 0.111 0.000 1.051 302 V CA -0.480 61.898 62.300 0.131 0.000 0.893 302 V CB 1.300 33.220 31.823 0.162 0.000 0.999 302 V HN 0.354 nan 8.190 nan 0.000 0.426 303 G N 3.122 111.976 108.800 0.090 0.000 2.361 303 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.294 303 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.294 303 G C 0.152 175.112 174.900 0.101 0.000 1.004 303 G CA 0.590 45.732 45.100 0.069 0.000 0.870 303 G HN 1.087 nan 8.290 nan 0.000 0.510 304 D N -1.541 118.958 120.400 0.165 0.000 2.701 304 D HA -0.181 4.459 4.640 -0.000 0.000 0.235 304 D C 0.695 177.165 176.300 0.284 0.000 1.155 304 D CA 2.109 56.265 54.000 0.259 0.000 0.649 304 D CB -1.160 39.762 40.800 0.203 0.000 1.050 304 D HN 1.270 nan 8.370 nan 0.000 0.425 305 K N -1.551 118.942 120.400 0.154 0.000 2.551 305 K HA 0.548 4.867 4.320 -0.000 0.000 0.269 305 K C -0.688 175.562 176.600 -0.584 0.000 0.949 305 K CA -1.109 55.070 56.287 -0.181 0.000 0.849 305 K CB 1.849 34.286 32.500 -0.105 0.000 1.411 305 K HN 0.038 nan 8.250 nan 0.000 0.432 306 L N 2.996 123.578 121.223 -1.069 0.000 2.455 306 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 306 L C -0.589 176.010 176.870 -0.451 0.000 1.174 306 L CA 0.670 54.835 54.840 -1.126 0.000 0.869 306 L CB 0.571 41.944 42.059 -1.144 0.000 1.130 306 L HN 1.074 nan 8.230 nan 0.000 0.474 307 T N 1.218 115.626 114.554 -0.245 0.000 2.804 307 T HA 0.335 4.685 4.350 -0.000 0.000 0.290 307 T C 1.241 175.938 174.700 -0.005 0.000 1.099 307 T CA -0.463 61.605 62.100 -0.054 0.000 1.011 307 T CB 1.073 69.986 68.868 0.075 0.000 1.291 307 T HN 0.587 nan 8.240 nan 0.000 0.523 308 I N -0.773 119.829 120.570 0.053 0.000 2.700 308 I HA 0.129 4.299 4.170 -0.000 0.000 0.261 308 I C 2.409 178.594 176.117 0.114 0.000 1.219 308 I CA 1.143 62.465 61.300 0.035 0.000 1.463 308 I CB -0.887 37.109 38.000 -0.006 0.000 1.092 308 I HN 0.667 nan 8.210 nan 0.000 0.452 309 A N 1.752 124.693 122.820 0.203 0.000 1.930 309 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 309 A C 2.010 179.849 177.584 0.425 0.000 1.175 309 A CA 1.915 54.148 52.037 0.328 0.000 0.627 309 A CB -0.512 18.704 19.000 0.359 0.000 0.815 309 A HN 0.526 nan 8.150 nan 0.000 0.443 310 D N 0.063 120.658 120.400 0.326 0.000 2.120 310 D HA -0.039 4.601 4.640 -0.000 0.000 0.202 310 D C 2.000 178.373 176.300 0.122 0.000 0.972 310 D CA 0.977 55.219 54.000 0.402 0.000 0.837 310 D CB -0.289 40.719 40.800 0.347 0.000 0.989 310 D HN 0.414 nan 8.370 nan 0.000 0.469 311 L N 1.306 122.545 121.223 0.026 0.000 2.127 311 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 311 L C 2.640 179.528 176.870 0.030 0.000 1.089 311 L CA 0.829 55.649 54.840 -0.033 0.000 0.757 311 L CB -0.465 41.557 42.059 -0.061 0.000 0.899 311 L HN -0.033 nan 8.230 nan 0.000 0.434 312 A N -0.231 122.626 122.820 0.063 0.000 2.024 312 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 312 A C 1.942 179.518 177.584 -0.014 0.000 1.164 312 A CA 1.547 53.579 52.037 -0.009 0.000 0.643 312 A CB -0.673 18.253 19.000 -0.123 0.000 0.806 312 A HN 0.370 nan 8.150 nan 0.000 0.451 313 F N -1.083 118.905 119.950 0.064 0.000 2.416 313 F HA -0.011 4.516 4.527 -0.001 0.000 0.296 313 F C 2.255 178.155 175.800 0.168 0.000 1.099 313 F CA 0.704 58.756 58.000 0.087 0.000 1.427 313 F CB -0.360 38.701 39.000 0.100 0.000 1.079 313 F HN -0.003 nan 8.300 nan 0.000 0.536 314 V N 1.421 121.438 119.914 0.171 0.000 2.250 314 V HA -0.295 3.824 4.120 -0.000 0.000 0.250 314 V C -0.287 175.874 176.094 0.112 0.000 1.060 314 V CA 2.360 64.702 62.300 0.071 0.000 1.030 314 V CB -1.712 30.089 31.823 -0.035 0.000 0.643 314 V HN 0.194 nan 8.190 nan 0.000 0.445 315 P HA -0.142 nan 4.420 nan 0.000 0.218 315 P C 1.114 178.341 177.300 -0.122 0.000 1.148 315 P CA 1.593 64.649 63.100 -0.074 0.000 0.822 315 P CB -0.106 31.517 31.700 -0.128 0.000 0.784 316 W N -0.614 120.793 121.300 0.179 0.000 2.494 316 W HA 0.043 4.704 4.660 0.002 0.000 0.286 316 W C 1.979 178.675 176.519 0.295 0.000 1.218 316 W CA 0.237 57.729 57.345 0.244 0.000 1.313 316 W CB -1.385 28.316 29.460 0.403 0.000 1.105 316 W HN -0.126 nan 8.180 nan 0.000 0.561 317 N N 0.624 119.668 118.700 0.573 0.000 2.417 317 N HA -0.169 4.571 4.740 -0.000 0.000 0.187 317 N C 0.619 176.277 175.510 0.246 0.000 1.027 317 N CA 1.330 54.659 53.050 0.466 0.000 0.891 317 N CB -0.734 37.998 38.487 0.408 0.000 0.956 317 N HN 0.529 nan 8.380 nan 0.000 0.442 318 N N -0.640 118.158 118.700 0.163 0.000 2.373 318 N HA 0.050 4.790 4.740 -0.000 0.000 0.181 318 N C 1.087 176.624 175.510 0.046 0.000 1.082 318 N CA -0.042 53.045 53.050 0.063 0.000 0.885 318 N CB 0.642 39.113 38.487 -0.027 0.000 0.977 318 N HN -0.027 nan 8.380 nan 0.000 0.462 319 V N 0.765 120.734 119.914 0.092 0.000 3.431 319 V HA -0.051 4.069 4.120 -0.000 0.000 0.253 319 V C 2.159 178.341 176.094 0.147 0.000 1.184 319 V CA 0.502 62.852 62.300 0.085 0.000 1.104 319 V CB 0.472 32.332 31.823 0.061 0.000 0.799 319 V HN 0.208 nan 8.190 nan 0.000 0.462 320 V N 0.212 120.237 119.914 0.185 0.000 2.867 320 V HA -0.213 3.907 4.120 -0.000 0.000 0.260 320 V C 2.114 178.276 176.094 0.113 0.000 1.099 320 V CA 1.968 64.362 62.300 0.157 0.000 1.122 320 V CB -1.093 30.791 31.823 0.102 0.000 0.708 320 V HN 0.754 nan 8.190 nan 0.000 0.490 321 D N 1.510 121.967 120.400 0.095 0.000 2.178 321 D HA -0.277 4.363 4.640 -0.000 0.000 0.201 321 D C 2.046 178.406 176.300 0.100 0.000 0.980 321 D CA 1.492 55.540 54.000 0.080 0.000 0.842 321 D CB -0.448 40.389 40.800 0.062 0.000 0.948 321 D HN 0.501 nan 8.370 nan 0.000 0.472 322 R N 0.583 121.155 120.500 0.120 0.000 2.293 322 R HA 0.036 4.376 4.340 -0.000 0.000 0.219 322 R C 1.889 178.348 176.300 0.265 0.000 1.091 322 R CA 0.933 57.137 56.100 0.173 0.000 1.004 322 R CB -0.349 30.033 30.300 0.137 0.000 0.865 322 R HN 0.475 nan 8.270 nan 0.000 0.469 323 I N -4.318 116.368 120.570 0.192 0.000 3.877 323 I HA 0.445 4.614 4.170 -0.000 0.000 0.332 323 I C 0.536 176.715 176.117 0.104 0.000 1.525 323 I CA 0.006 61.399 61.300 0.156 0.000 1.146 323 I CB 0.783 38.883 38.000 0.167 0.000 1.137 323 I HN 0.113 nan 8.210 nan 0.000 0.424 324 G N 2.182 111.039 108.800 0.095 0.000 2.143 324 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.249 324 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.249 324 G C 0.001 174.939 174.900 0.064 0.000 0.981 324 G CA 0.091 45.230 45.100 0.066 0.000 0.665 324 G HN 0.502 nan 8.290 nan 0.000 0.528 325 I N 1.029 121.646 120.570 0.078 0.000 2.315 325 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 325 I C 0.400 176.553 176.117 0.060 0.000 1.006 325 I CA -0.450 60.899 61.300 0.080 0.000 1.265 325 I CB 1.430 39.482 38.000 0.087 0.000 1.387 325 I HN 0.224 nan 8.210 nan 0.000 0.475 326 N N 6.754 125.482 118.700 0.047 0.000 2.609 326 N HA 0.319 5.059 4.740 -0.000 0.000 0.234 326 N C 0.988 176.527 175.510 0.048 0.000 1.001 326 N CA -0.390 52.676 53.050 0.026 0.000 0.926 326 N CB 0.826 39.304 38.487 -0.015 0.000 1.130 326 N HN 0.601 nan 8.380 nan 0.000 0.510 327 I N 2.887 123.521 120.570 0.108 0.000 2.179 327 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 327 I C 2.516 178.724 176.117 0.152 0.000 1.088 327 I CA 1.088 62.520 61.300 0.220 0.000 1.357 327 I CB -0.136 38.005 38.000 0.235 0.000 1.051 327 I HN 0.613 nan 8.210 nan 0.000 0.409 328 K N 1.361 121.753 120.400 -0.013 0.000 2.113 328 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 328 K C 1.953 178.379 176.600 -0.291 0.000 1.047 328 K CA 1.663 57.674 56.287 -0.460 0.000 0.928 328 K CB -0.010 32.045 32.500 -0.742 0.000 0.716 328 K HN 0.334 nan 8.250 nan 0.000 0.446 329 I N -0.282 120.182 120.570 -0.177 0.000 2.927 329 I HA -0.082 4.088 4.170 -0.000 0.000 0.268 329 I C 1.873 177.879 176.117 -0.185 0.000 1.153 329 I CA 0.517 61.721 61.300 -0.160 0.000 1.459 329 I CB -0.001 37.920 38.000 -0.132 0.000 1.149 329 I HN 0.149 nan 8.210 nan 0.000 0.443 330 E N 0.661 120.719 120.200 -0.235 0.000 2.158 330 E HA -0.015 4.334 4.350 -0.000 0.000 0.191 330 E C -0.186 175.895 176.600 -0.865 0.000 0.982 330 E CA 1.000 57.064 56.400 -0.559 0.000 0.823 330 E CB 0.293 29.600 29.700 -0.655 0.000 0.766 330 E HN 0.318 nan 8.360 nan 0.000 0.468 331 F N -0.456 119.511 119.950 0.029 0.000 2.710 331 F HA 0.276 4.802 4.527 -0.001 0.000 0.345 331 F C -2.155 173.705 175.800 0.099 0.000 1.362 331 F CA -2.088 55.955 58.000 0.071 0.000 1.175 331 F CB 1.463 40.534 39.000 0.119 0.000 1.561 331 F HN -0.136 nan 8.300 nan 0.000 0.593 332 P HA -0.244 nan 4.420 nan 0.000 0.216 332 P C 1.648 179.074 177.300 0.209 0.000 1.167 332 P CA 1.777 64.966 63.100 0.149 0.000 0.914 332 P CB 0.380 32.118 31.700 0.064 0.000 0.793 333 E N -0.669 119.620 120.200 0.147 0.000 2.085 333 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 333 E C 2.109 178.786 176.600 0.128 0.000 0.994 333 E CA 1.057 57.509 56.400 0.086 0.000 0.801 333 E CB -1.083 28.613 29.700 -0.007 0.000 0.743 333 E HN 0.093 nan 8.360 nan 0.000 0.453 334 V N 0.935 120.964 119.914 0.190 0.000 2.490 334 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 334 V C 2.157 178.508 176.094 0.429 0.000 1.061 334 V CA 1.614 64.101 62.300 0.312 0.000 1.064 334 V CB -0.649 31.385 31.823 0.352 0.000 0.670 334 V HN 0.234 nan 8.190 nan 0.000 0.461 335 Y N 1.347 121.784 120.300 0.229 0.000 2.114 335 Y HA -0.215 4.334 4.550 -0.001 0.000 0.284 335 Y C 2.491 178.465 175.900 0.123 0.000 1.143 335 Y CA 1.789 59.986 58.100 0.162 0.000 1.135 335 Y CB -0.213 38.309 38.460 0.104 0.000 0.980 335 Y HN 0.166 nan 8.280 nan 0.000 0.499 336 K N -1.100 119.347 120.400 0.078 0.000 2.026 336 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 336 K C 1.951 178.549 176.600 -0.003 0.000 1.048 336 K CA 1.798 58.048 56.287 -0.061 0.000 0.929 336 K CB -0.892 31.634 32.500 0.044 0.000 0.713 336 K HN 0.473 nan 8.250 nan 0.000 0.439 337 W N 2.394 123.634 121.300 -0.101 0.000 2.317 337 W HA -0.255 4.406 4.660 0.001 0.000 0.318 337 W C 1.987 178.494 176.519 -0.020 0.000 1.227 337 W CA 2.422 59.702 57.345 -0.109 0.000 1.269 337 W CB -0.802 28.582 29.460 -0.126 0.000 1.155 337 W HN -0.031 nan 8.180 nan 0.000 0.484 338 T N 1.075 115.638 114.554 0.016 0.000 2.788 338 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 338 T C 1.759 176.347 174.700 -0.185 0.000 1.044 338 T CA 1.607 63.596 62.100 -0.185 0.000 1.139 338 T CB -0.303 68.542 68.868 -0.038 0.000 0.867 338 T HN -0.042 nan 8.240 nan 0.000 0.454 339 K N 0.672 120.910 120.400 -0.269 0.000 2.097 339 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 339 K C 2.183 178.673 176.600 -0.183 0.000 1.050 339 K CA 1.054 57.160 56.287 -0.302 0.000 0.938 339 K CB -0.535 31.666 32.500 -0.499 0.000 0.718 339 K HN 0.489 nan 8.250 nan 0.000 0.442 340 H N 0.425 119.422 119.070 -0.121 0.000 2.353 340 H HA 0.009 4.565 4.556 0.000 0.000 0.300 340 H C 2.130 177.469 175.328 0.017 0.000 1.090 340 H CA 1.433 57.457 56.048 -0.040 0.000 1.327 340 H CB 0.057 29.788 29.762 -0.051 0.000 1.383 340 H HN 0.171 nan 8.280 nan 0.000 0.508 341 M N -0.578 119.091 119.600 0.115 0.000 2.132 341 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 341 M C 2.193 178.483 176.300 -0.017 0.000 1.065 341 M CA 1.010 56.330 55.300 0.033 0.000 1.122 341 M CB -0.104 32.443 32.600 -0.088 0.000 1.365 341 M HN 0.121 nan 8.290 nan 0.000 0.411 342 M N -0.138 119.434 119.600 -0.047 0.000 2.446 342 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 342 M C 1.614 177.899 176.300 -0.026 0.000 1.066 342 M CA 1.456 56.728 55.300 -0.046 0.000 1.087 342 M CB -0.897 31.662 32.600 -0.068 0.000 1.406 342 M HN 0.282 nan 8.290 nan 0.000 0.459 343 R N -0.271 120.222 120.500 -0.011 0.000 2.300 343 R HA 0.131 4.471 4.340 -0.000 0.000 0.199 343 R C 0.302 176.610 176.300 0.013 0.000 0.920 343 R CA -0.042 56.058 56.100 0.001 0.000 1.046 343 R CB 0.179 30.484 30.300 0.008 0.000 0.984 343 R HN 0.358 nan 8.270 nan 0.000 0.493 344 R N 1.333 121.840 120.500 0.012 0.000 2.442 344 R HA 0.068 4.408 4.340 -0.000 0.000 0.291 344 R C -1.851 174.447 176.300 -0.004 0.000 1.069 344 R CA -1.589 54.512 56.100 0.002 0.000 1.022 344 R CB 0.337 30.628 30.300 -0.016 0.000 0.976 344 R HN -0.133 nan 8.270 nan 0.000 0.443 345 P HA -0.266 nan 4.420 nan 0.000 0.214 345 P C 1.031 178.331 177.300 0.000 0.000 1.163 345 P CA 1.746 64.847 63.100 0.000 0.000 0.889 345 P CB 0.151 31.850 31.700 -0.001 0.000 0.790 346 A N -0.825 121.987 122.820 -0.014 0.000 1.948 346 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 346 A C 2.339 179.925 177.584 0.003 0.000 1.177 346 A CA 2.134 54.163 52.037 -0.014 0.000 0.636 346 A CB -1.775 17.195 19.000 -0.051 0.000 0.815 346 A HN 0.060 nan 8.150 nan 0.000 0.449 347 V N 0.034 119.944 119.914 -0.007 0.000 2.358 347 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 347 V C 2.409 178.521 176.094 0.031 0.000 1.047 347 V CA 1.860 64.164 62.300 0.006 0.000 1.035 347 V CB -0.654 31.159 31.823 -0.016 0.000 0.658 347 V HN 0.575 nan 8.190 nan 0.000 0.452 348 I N 0.032 120.615 120.570 0.021 0.000 2.179 348 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 348 I C 2.608 178.755 176.117 0.051 0.000 1.088 348 I CA 1.923 63.240 61.300 0.028 0.000 1.357 348 I CB -0.456 37.554 38.000 0.017 0.000 1.051 348 I HN 0.293 nan 8.210 nan 0.000 0.409 349 K N 1.396 121.825 120.400 0.049 0.000 2.032 349 K HA -0.222 4.097 4.320 -0.000 0.000 0.209 349 K C 2.208 178.870 176.600 0.103 0.000 1.048 349 K CA 1.679 58.003 56.287 0.062 0.000 0.927 349 K CB -0.128 32.402 32.500 0.050 0.000 0.712 349 K HN 0.299 nan 8.250 nan 0.000 0.441 350 A N 1.351 124.244 122.820 0.122 0.000 1.902 350 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 350 A C 2.118 179.858 177.584 0.261 0.000 1.181 350 A CA 1.315 53.460 52.037 0.180 0.000 0.623 350 A CB -0.582 18.502 19.000 0.141 0.000 0.818 350 A HN 0.341 nan 8.150 nan 0.000 0.443 351 L N -1.400 119.971 121.223 0.246 0.000 2.201 351 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 351 L C 2.724 179.750 176.870 0.259 0.000 1.105 351 L CA 0.901 55.922 54.840 0.302 0.000 0.775 351 L CB -0.384 41.728 42.059 0.088 0.000 0.913 351 L HN 0.351 nan 8.230 nan 0.000 0.440 352 R N 0.089 120.691 120.500 0.170 0.000 2.153 352 R HA 0.030 4.370 4.340 -0.000 0.000 0.218 352 R C 1.421 177.813 176.300 0.152 0.000 1.072 352 R CA 0.395 56.569 56.100 0.124 0.000 0.990 352 R CB -0.282 30.062 30.300 0.073 0.000 0.889 352 R HN 0.336 nan 8.270 nan 0.000 0.452 353 G N 0.000 108.910 108.800 0.183 0.000 5.446 353 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 353 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 353 G CA 0.000 45.200 45.100 0.167 0.000 0.502 353 G HN 0.000 nan 8.290 nan 0.000 0.925