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 1gqp_1_B DATA FIRST_RESID 63 DATA SEQUENCE SVLVLDDRXX XXXTKDLYVN GFQXEIQYQN PTPENLQHMF HQGIEILDSA DATA SEQUENCE RMINVTHLAL WKPSSFKLGN PVDFALDDNY DTFWQSDGGQ PHQLDIMFSK DATA SEQUENCE RMDICVMAIF FSMIADESYA PSLVKVYAGH SPSDARFYKM LEVRNVNGWV DATA SEQUENCE ALRFLDNRED DQLLKCQFIR LLFPVNHENG KDTHLRGIRL YVPS 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 63 S HA 0.000 nan 4.470 nan 0.000 0.327 63 S C 0.000 174.579 174.600 -0.036 0.000 1.055 63 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 63 S CB 0.000 63.245 63.200 0.074 0.000 0.593 64 V N 3.049 122.946 119.914 -0.028 0.000 2.588 64 V HA 0.834 4.959 4.120 0.009 0.000 0.304 64 V C -1.695 174.378 176.094 -0.034 0.000 1.042 64 V CA -0.651 61.642 62.300 -0.011 0.000 0.877 64 V CB 1.686 33.519 31.823 0.016 0.000 0.996 64 V HN 0.317 nan 8.190 nan 0.000 0.425 65 L N 7.290 128.492 121.223 -0.036 0.000 2.319 65 L HA 0.663 5.009 4.340 0.009 0.000 0.281 65 L C -0.561 176.303 176.870 -0.010 0.000 1.005 65 L CA -0.044 54.777 54.840 -0.033 0.000 0.828 65 L CB 1.815 43.843 42.059 -0.051 0.000 1.227 65 L HN 0.537 nan 8.230 nan 0.000 0.415 66 V N 6.640 126.557 119.914 0.005 0.000 2.461 66 V HA 0.324 4.450 4.120 0.009 0.000 0.275 66 V C 0.113 176.240 176.094 0.055 0.000 1.047 66 V CA -0.346 61.967 62.300 0.022 0.000 0.955 66 V CB 1.203 33.043 31.823 0.027 0.000 0.988 66 V HN 0.546 nan 8.190 nan 0.000 0.471 67 L N 5.133 126.392 121.223 0.060 0.000 2.301 67 L HA 0.573 4.919 4.340 0.009 0.000 0.278 67 L C -0.510 176.447 176.870 0.145 0.000 1.022 67 L CA -0.079 54.848 54.840 0.144 0.000 0.854 67 L CB 1.173 43.277 42.059 0.074 0.000 1.226 67 L HN 0.581 nan 8.230 nan 0.000 0.429 68 D N 2.739 123.245 120.400 0.177 0.000 2.330 68 D HA 0.046 4.691 4.640 0.009 0.000 0.249 68 D C 0.137 176.391 176.300 -0.076 0.000 1.306 68 D CA -0.367 53.662 54.000 0.048 0.000 0.956 68 D CB 1.214 42.035 40.800 0.034 0.000 1.261 68 D HN 0.542 nan 8.370 nan 0.000 0.544 69 D N 2.382 122.618 120.400 -0.274 0.000 2.370 69 D HA -0.088 4.557 4.640 0.009 0.000 0.256 69 D C 0.581 176.696 176.300 -0.307 0.000 1.197 69 D CA 0.246 53.869 54.000 -0.628 0.000 0.922 69 D CB -0.085 40.289 40.800 -0.709 0.000 0.911 69 D HN 0.465 nan 8.370 nan 0.000 0.517 77 K N 2.387 122.837 120.400 0.084 0.000 1.984 77 K HA -0.096 4.230 4.320 0.009 0.000 0.209 77 K C 1.695 178.344 176.600 0.082 0.000 1.046 77 K CA 2.038 58.397 56.287 0.121 0.000 0.934 77 K CB -1.465 31.068 32.500 0.054 0.000 0.717 77 K HN 0.705 nan 8.250 nan 0.000 0.438 78 D N 0.476 120.879 120.400 0.006 0.000 2.309 78 D HA -0.130 4.515 4.640 0.009 0.000 0.212 78 D C 1.838 178.095 176.300 -0.070 0.000 0.968 78 D CA 1.128 55.113 54.000 -0.026 0.000 0.882 78 D CB -0.178 40.595 40.800 -0.045 0.000 0.918 78 D HN 0.254 nan 8.370 nan 0.000 0.503 79 L N 0.063 121.199 121.223 -0.145 0.000 2.017 79 L HA -0.050 4.296 4.340 0.009 0.000 0.208 79 L C 0.241 176.913 176.870 -0.329 0.000 1.073 79 L CA 1.156 55.808 54.840 -0.314 0.000 0.745 79 L CB -0.738 41.001 42.059 -0.534 0.000 0.894 79 L HN -0.053 nan 8.230 nan 0.000 0.432 80 Y N -1.037 119.295 120.300 0.054 0.000 2.452 80 Y HA 0.204 4.759 4.550 0.009 0.000 0.348 80 Y C 1.405 177.359 175.900 0.089 0.000 0.985 80 Y CA -0.427 57.726 58.100 0.088 0.000 1.214 80 Y CB 0.412 38.920 38.460 0.080 0.000 1.136 80 Y HN -0.225 nan 8.280 nan 0.000 0.523 81 V N 2.827 122.871 119.914 0.217 0.000 2.594 81 V HA -0.259 3.866 4.120 0.009 0.000 0.253 81 V C 0.734 176.940 176.094 0.187 0.000 1.069 81 V CA 1.548 63.941 62.300 0.155 0.000 1.082 81 V CB -0.767 31.135 31.823 0.132 0.000 0.680 81 V HN 0.748 nan 8.190 nan 0.000 0.469 82 N N -1.410 117.449 118.700 0.265 0.000 2.669 82 N HA 0.600 5.345 4.740 0.009 0.000 0.306 82 N C 0.389 176.025 175.510 0.211 0.000 1.352 82 N CA 0.432 53.632 53.050 0.249 0.000 0.886 82 N CB 0.265 38.937 38.487 0.308 0.000 1.107 82 N HN 0.403 nan 8.380 nan 0.000 0.534 83 G N -0.598 108.322 108.800 0.199 0.000 2.757 83 G HA2 -0.120 3.845 3.960 0.009 0.000 0.638 83 G HA3 -0.120 3.845 3.960 0.009 0.000 0.638 83 G C -1.522 173.497 174.900 0.198 0.000 1.344 83 G CA -0.625 44.566 45.100 0.151 0.000 0.855 83 G HN 0.474 nan 8.290 nan 0.000 0.537 84 F N 1.807 121.747 119.950 -0.018 0.000 2.579 84 F HA 0.630 5.162 4.527 0.009 0.000 0.325 84 F C 0.425 176.213 175.800 -0.019 0.000 1.162 84 F CA 0.355 58.341 58.000 -0.023 0.000 0.946 84 F CB 1.097 40.059 39.000 -0.062 0.000 1.211 84 F HN 1.154 nan 8.300 nan 0.000 0.447 88 I N -0.652 119.889 120.570 -0.049 0.000 2.996 88 I HA -0.200 3.975 4.170 0.009 0.000 0.311 88 I C 0.748 176.864 176.117 -0.002 0.000 1.219 88 I CA 0.659 61.954 61.300 -0.010 0.000 1.452 88 I CB 0.273 38.270 38.000 -0.006 0.000 1.319 88 I HN 0.612 nan 8.210 nan 0.000 0.564 89 Q N 3.801 123.567 119.800 -0.057 0.000 2.259 89 Q HA 0.149 4.494 4.340 0.009 0.000 0.201 89 Q C -0.702 174.996 176.000 -0.504 0.000 0.938 89 Q CA 0.799 56.400 55.803 -0.337 0.000 0.872 89 Q CB 0.273 28.648 28.738 -0.604 0.000 0.971 89 Q HN 0.778 nan 8.270 nan 0.000 0.494 90 Y N 0.384 120.704 120.300 0.034 0.000 2.328 90 Y HA 0.247 4.802 4.550 0.009 0.000 0.336 90 Y C 0.657 176.565 175.900 0.013 0.000 0.960 90 Y CA -0.736 57.374 58.100 0.018 0.000 1.134 90 Y CB 1.141 39.615 38.460 0.024 0.000 1.166 90 Y HN -0.064 nan 8.280 nan 0.000 0.464 91 Q N 1.533 121.407 119.800 0.122 0.000 2.364 91 Q HA -0.009 4.336 4.340 0.009 0.000 0.207 91 Q C -0.231 175.816 176.000 0.078 0.000 0.970 91 Q CA 0.894 56.742 55.803 0.074 0.000 0.888 91 Q CB 0.191 28.954 28.738 0.043 0.000 0.951 91 Q HN 0.575 nan 8.270 nan 0.000 0.469 92 N N 0.681 119.444 118.700 0.105 0.000 2.716 92 N HA 0.220 4.965 4.740 0.009 0.000 0.245 92 N C -2.843 172.705 175.510 0.064 0.000 1.495 92 N CA -0.888 52.204 53.050 0.070 0.000 0.759 92 N CB 1.416 39.931 38.487 0.047 0.000 1.261 92 N HN -0.019 nan 8.380 nan 0.000 0.515 93 P HA -0.040 nan 4.420 nan 0.000 0.261 93 P C 0.523 177.779 177.300 -0.073 0.000 1.173 93 P CA 0.516 63.583 63.100 -0.055 0.000 0.760 93 P CB 0.542 32.233 31.700 -0.014 0.000 0.783 94 T N 0.757 115.223 114.554 -0.148 0.000 2.923 94 T HA 0.389 4.744 4.350 0.009 0.000 0.281 94 T C -1.947 172.697 174.700 -0.094 0.000 0.995 94 T CA -2.169 59.877 62.100 -0.090 0.000 0.985 94 T CB 0.934 69.750 68.868 -0.088 0.000 1.114 94 T HN 0.038 nan 8.240 nan 0.000 0.548 95 P HA -0.086 nan 4.420 nan 0.000 0.216 95 P C 1.416 178.641 177.300 -0.125 0.000 1.150 95 P CA 1.027 64.115 63.100 -0.020 0.000 0.843 95 P CB 0.121 31.836 31.700 0.025 0.000 0.787 96 E N -0.439 119.686 120.200 -0.125 0.000 2.047 96 E HA -0.185 4.171 4.350 0.009 0.000 0.191 96 E C 1.683 178.168 176.600 -0.193 0.000 0.987 96 E CA 1.162 57.477 56.400 -0.143 0.000 0.799 96 E CB -0.377 29.255 29.700 -0.113 0.000 0.752 96 E HN 0.315 nan 8.360 nan 0.000 0.449 97 N N 0.278 118.800 118.700 -0.297 0.000 2.120 97 N HA -0.155 4.590 4.740 0.009 0.000 0.188 97 N C 2.076 177.421 175.510 -0.276 0.000 1.024 97 N CA 0.960 53.702 53.050 -0.513 0.000 0.852 97 N CB -0.070 37.740 38.487 -1.128 0.000 1.003 97 N HN 0.123 nan 8.380 nan 0.000 0.424 98 L N 0.911 121.997 121.223 -0.228 0.000 2.017 98 L HA -0.200 4.145 4.340 0.009 0.000 0.208 98 L C 2.778 179.425 176.870 -0.370 0.000 1.073 98 L CA 1.126 55.895 54.840 -0.118 0.000 0.745 98 L CB -0.564 41.482 42.059 -0.022 0.000 0.894 98 L HN 0.297 nan 8.230 nan 0.000 0.432 99 Q N -0.176 119.172 119.800 -0.754 0.000 2.124 99 Q HA -0.277 4.069 4.340 0.009 0.000 0.202 99 Q C 2.132 178.051 176.000 -0.136 0.000 0.977 99 Q CA 2.000 57.308 55.803 -0.825 0.000 0.850 99 Q CB -0.177 28.214 28.738 -0.578 0.000 0.901 99 Q HN 0.566 nan 8.270 nan 0.000 0.429 100 H N -0.043 118.965 119.070 -0.103 0.000 2.293 100 H HA -0.023 4.538 4.556 0.009 0.000 0.300 100 H C 2.119 177.574 175.328 0.213 0.000 1.082 100 H CA 2.354 58.440 56.048 0.063 0.000 1.308 100 H CB -0.130 29.657 29.762 0.041 0.000 1.375 100 H HN 0.164 nan 8.280 nan 0.000 0.495 101 M N -1.041 118.715 119.600 0.261 0.000 2.117 101 M HA -0.125 4.360 4.480 0.009 0.000 0.262 101 M C 2.072 178.653 176.300 0.468 0.000 1.065 101 M CA 1.610 57.117 55.300 0.345 0.000 1.114 101 M CB -0.412 32.452 32.600 0.439 0.000 1.361 101 M HN 0.293 nan 8.290 nan 0.000 0.408 102 F N 0.611 120.734 119.950 0.288 0.000 2.043 102 F HA -0.334 4.197 4.527 0.008 0.000 0.297 102 F C 2.745 178.795 175.800 0.417 0.000 1.121 102 F CA 2.169 60.327 58.000 0.263 0.000 1.199 102 F CB -0.556 38.305 39.000 -0.231 0.000 0.968 102 F HN 0.208 nan 8.300 nan 0.000 0.478 103 H N -0.131 119.177 119.070 0.398 0.000 2.387 103 H HA -0.132 4.430 4.556 0.009 0.000 0.299 103 H C 2.075 177.430 175.328 0.045 0.000 1.090 103 H CA 1.750 57.931 56.048 0.221 0.000 1.332 103 H CB -0.018 29.832 29.762 0.146 0.000 1.386 103 H HN 0.358 nan 8.280 nan 0.000 0.516 104 Q N -0.084 119.740 119.800 0.040 0.000 2.084 104 Q HA -0.074 4.271 4.340 0.009 0.000 0.202 104 Q C 2.569 178.518 176.000 -0.084 0.000 0.978 104 Q CA 1.103 56.865 55.803 -0.069 0.000 0.844 104 Q CB -0.715 27.957 28.738 -0.110 0.000 0.898 104 Q HN 0.586 nan 8.270 nan 0.000 0.426 105 G N 1.113 109.917 108.800 0.007 0.000 2.440 105 G HA2 -0.222 3.744 3.960 0.009 0.000 0.218 105 G HA3 -0.222 3.744 3.960 0.009 0.000 0.218 105 G C 1.555 176.125 174.900 -0.550 0.000 1.154 105 G CA 0.613 45.594 45.100 -0.198 0.000 0.767 105 G HN 0.296 nan 8.290 nan 0.000 0.552 106 I N 0.376 120.632 120.570 -0.523 0.000 2.315 106 I HA -0.118 4.058 4.170 0.009 0.000 0.248 106 I C 2.742 178.656 176.117 -0.339 0.000 1.117 106 I CA 1.049 62.046 61.300 -0.505 0.000 1.404 106 I CB -0.234 37.551 38.000 -0.358 0.000 1.071 106 I HN 0.277 nan 8.210 nan 0.000 0.419 107 E N 1.009 121.023 120.200 -0.310 0.000 2.047 107 E HA -0.190 4.165 4.350 0.009 0.000 0.191 107 E C 2.324 178.820 176.600 -0.174 0.000 0.987 107 E CA 1.263 57.531 56.400 -0.220 0.000 0.799 107 E CB -0.069 29.515 29.700 -0.194 0.000 0.752 107 E HN 0.477 nan 8.360 nan 0.000 0.449 108 I N 1.132 121.593 120.570 -0.181 0.000 2.226 108 I HA -0.291 3.884 4.170 0.009 0.000 0.245 108 I C 2.393 178.387 176.117 -0.205 0.000 1.100 108 I CA 1.041 62.248 61.300 -0.155 0.000 1.374 108 I CB -0.220 37.706 38.000 -0.123 0.000 1.057 108 I HN 0.106 nan 8.210 nan 0.000 0.413 109 L N 0.177 121.225 121.223 -0.292 0.000 2.046 109 L HA -0.225 4.121 4.340 0.009 0.000 0.208 109 L C 2.025 178.711 176.870 -0.307 0.000 1.077 109 L CA 1.244 55.856 54.840 -0.380 0.000 0.747 109 L CB -0.663 41.117 42.059 -0.465 0.000 0.896 109 L HN 0.243 nan 8.230 nan 0.000 0.432 110 D N -0.615 119.683 120.400 -0.170 0.000 2.264 110 D HA -0.123 4.523 4.640 0.009 0.000 0.208 110 D C 2.332 178.588 176.300 -0.074 0.000 0.966 110 D CA 1.414 55.377 54.000 -0.063 0.000 0.864 110 D CB -0.017 40.759 40.800 -0.040 0.000 0.933 110 D HN 0.336 nan 8.370 nan 0.000 0.499 111 S N -0.141 115.497 115.700 -0.103 0.000 2.489 111 S HA 0.158 4.633 4.470 0.009 0.000 0.228 111 S C 1.166 175.716 174.600 -0.082 0.000 0.995 111 S CA 0.082 58.236 58.200 -0.077 0.000 0.934 111 S CB -0.029 63.128 63.200 -0.072 0.000 0.771 111 S HN 0.187 nan 8.310 nan 0.000 0.522 112 A N 2.730 125.475 122.820 -0.125 0.000 2.386 112 A HA 0.468 4.793 4.320 0.009 0.000 0.246 112 A C 1.697 179.230 177.584 -0.085 0.000 1.089 112 A CA -0.219 51.741 52.037 -0.128 0.000 0.790 112 A CB 0.144 19.015 19.000 -0.214 0.000 1.042 112 A HN 0.386 nan 8.150 nan 0.000 0.497 113 R N 1.691 122.151 120.500 -0.067 0.000 2.081 113 R HA -0.123 4.222 4.340 0.009 0.000 0.235 113 R C 1.085 177.378 176.300 -0.013 0.000 1.131 113 R CA 1.837 57.917 56.100 -0.034 0.000 0.960 113 R CB -1.153 29.130 30.300 -0.029 0.000 0.856 113 R HN 0.880 nan 8.270 nan 0.000 0.436 114 M N 0.721 120.307 119.600 -0.023 0.000 2.189 114 M HA 0.064 4.549 4.480 0.009 0.000 0.285 114 M C -0.162 176.216 176.300 0.130 0.000 1.053 114 M CA 0.917 56.241 55.300 0.040 0.000 1.091 114 M CB 0.062 32.673 32.600 0.019 0.000 1.361 114 M HN -0.069 nan 8.290 nan 0.000 0.416 115 I N 1.392 122.065 120.570 0.171 0.000 2.412 115 I HA 0.239 4.414 4.170 0.009 0.000 0.296 115 I C -0.009 176.208 176.117 0.166 0.000 0.987 115 I CA -0.715 60.677 61.300 0.152 0.000 1.180 115 I CB 1.551 39.591 38.000 0.067 0.000 1.340 115 I HN 0.688 nan 8.210 nan 0.000 0.455 116 N N 5.301 124.042 118.700 0.068 0.000 2.401 116 N HA 0.122 4.868 4.740 0.009 0.000 0.255 116 N C 0.242 175.690 175.510 -0.103 0.000 1.110 116 N CA -0.133 52.781 53.050 -0.227 0.000 0.949 116 N CB 1.371 39.749 38.487 -0.182 0.000 1.110 116 N HN 0.496 nan 8.380 nan 0.000 0.490 117 V N 0.802 120.653 119.914 -0.104 0.000 3.427 117 V HA 0.157 4.282 4.120 0.009 0.000 0.305 117 V C 1.628 177.840 176.094 0.196 0.000 1.412 117 V CA -0.112 62.231 62.300 0.073 0.000 1.086 117 V CB -0.492 31.364 31.823 0.055 0.000 0.964 117 V HN 0.427 nan 8.190 nan 0.000 0.439 118 T N 0.939 115.514 114.554 0.035 0.000 2.565 118 T HA -0.253 4.102 4.350 0.009 0.000 0.265 118 T C 1.575 176.338 174.700 0.105 0.000 1.082 118 T CA 2.605 64.737 62.100 0.052 0.000 1.173 118 T CB -0.613 68.091 68.868 -0.274 0.000 0.864 118 T HN 0.692 nan 8.240 nan 0.000 0.425 119 H N 0.741 119.896 119.070 0.143 0.000 2.556 119 H HA 0.209 4.770 4.556 0.009 0.000 0.273 119 H C 1.777 177.187 175.328 0.138 0.000 1.030 119 H CA 0.349 56.470 56.048 0.121 0.000 1.156 119 H CB -0.247 29.534 29.762 0.032 0.000 1.326 119 H HN 0.334 nan 8.280 nan 0.000 0.609 120 L N -0.349 121.027 121.223 0.255 0.000 2.416 120 L HA 0.195 4.540 4.340 0.009 0.000 0.216 120 L C 1.404 178.348 176.870 0.123 0.000 1.098 120 L CA -0.045 54.926 54.840 0.219 0.000 0.840 120 L CB 0.116 42.342 42.059 0.278 0.000 0.981 120 L HN 0.100 nan 8.230 nan 0.000 0.462 121 A N 0.357 123.121 122.820 -0.093 0.000 2.257 121 A HA 0.482 4.807 4.320 0.009 0.000 0.289 121 A C -0.518 176.902 177.584 -0.272 0.000 1.095 121 A CA -0.366 51.319 52.037 -0.586 0.000 0.836 121 A CB 0.660 18.649 19.000 -1.685 0.000 1.111 121 A HN 0.113 nan 8.150 nan 0.000 0.497 122 L N 0.535 121.549 121.223 -0.348 0.000 2.275 122 L HA 0.420 4.765 4.340 0.009 0.000 0.288 122 L C -1.478 175.224 176.870 -0.280 0.000 1.046 122 L CA -0.418 54.336 54.840 -0.144 0.000 0.805 122 L CB 0.791 42.790 42.059 -0.100 0.000 1.193 122 L HN 0.788 nan 8.230 nan 0.000 0.426 123 W N 5.396 126.591 121.300 -0.175 0.000 2.376 123 W HA 0.437 5.102 4.660 0.008 0.000 0.312 123 W C -0.155 176.261 176.519 -0.173 0.000 1.060 123 W CA -0.575 56.653 57.345 -0.195 0.000 1.221 123 W CB 1.023 30.349 29.460 -0.224 0.000 1.281 123 W HN 0.243 nan 8.180 nan 0.000 0.456 124 K N 5.289 125.696 120.400 0.011 0.000 2.483 124 K HA 0.454 4.779 4.320 0.009 0.000 0.256 124 K C -2.709 173.892 176.600 0.001 0.000 0.961 124 K CA -1.781 54.511 56.287 0.010 0.000 0.873 124 K CB 1.690 34.207 32.500 0.029 0.000 1.107 124 K HN 0.050 nan 8.250 nan 0.000 0.432 125 P HA 0.098 nan 4.420 nan 0.000 0.282 125 P C 0.372 177.811 177.300 0.233 0.000 1.249 125 P CA -0.508 62.595 63.100 0.005 0.000 0.806 125 P CB 1.575 33.225 31.700 -0.083 0.000 0.984 126 S N 1.122 117.014 115.700 0.320 0.000 2.383 126 S HA -0.064 4.412 4.470 0.009 0.000 0.229 126 S C 0.785 175.584 174.600 0.331 0.000 1.030 126 S CA 1.263 59.649 58.200 0.309 0.000 1.002 126 S CB -0.835 62.579 63.200 0.357 0.000 0.829 126 S HN 0.700 nan 8.310 nan 0.000 0.467 127 S N -0.266 115.710 115.700 0.459 0.000 2.636 127 S HA 0.729 5.205 4.470 0.009 0.000 0.268 127 S C -1.221 173.761 174.600 0.637 0.000 1.159 127 S CA -0.987 57.451 58.200 0.396 0.000 0.815 127 S CB 1.118 64.453 63.200 0.224 0.000 1.130 127 S HN 1.114 nan 8.310 nan 0.000 0.471 128 F N -1.232 118.865 119.950 0.244 0.000 2.708 128 F HA 0.683 5.215 4.527 0.008 0.000 0.309 128 F C -1.115 174.729 175.800 0.073 0.000 1.120 128 F CA -1.049 57.090 58.000 0.232 0.000 0.978 128 F CB 1.292 40.530 39.000 0.397 0.000 1.283 128 F HN 0.843 nan 8.300 nan 0.000 0.439 129 K N 3.095 123.553 120.400 0.096 0.000 2.249 129 K HA 0.407 4.733 4.320 0.009 0.000 0.280 129 K C -0.661 175.984 176.600 0.076 0.000 1.033 129 K CA -0.686 55.594 56.287 -0.010 0.000 0.946 129 K CB 0.899 33.409 32.500 0.016 0.000 1.005 129 K HN 0.824 nan 8.250 nan 0.000 0.469 130 L N 4.165 125.362 121.223 -0.044 0.000 2.559 130 L HA 0.040 4.385 4.340 0.009 0.000 0.274 130 L C 1.272 178.170 176.870 0.046 0.000 1.205 130 L CA 2.150 57.011 54.840 0.035 0.000 0.907 130 L CB 0.092 42.135 42.059 -0.028 0.000 1.153 130 L HN 1.042 nan 8.230 nan 0.000 0.490 131 G N 3.356 112.175 108.800 0.032 0.000 2.176 131 G HA2 -0.289 3.677 3.960 0.009 0.000 0.232 131 G HA3 -0.289 3.677 3.960 0.009 0.000 0.232 131 G C 0.407 175.186 174.900 -0.202 0.000 0.986 131 G CA 0.268 45.330 45.100 -0.064 0.000 0.643 131 G HN 0.662 nan 8.290 nan 0.000 0.522 132 N N 1.315 119.919 118.700 -0.160 0.000 2.703 132 N HA 0.444 5.189 4.740 0.009 0.000 0.283 132 N C -2.964 172.486 175.510 -0.099 0.000 1.851 132 N CA -1.022 51.893 53.050 -0.224 0.000 0.826 132 N CB 2.109 40.607 38.487 0.018 0.000 1.239 132 N HN 0.216 nan 8.380 nan 0.000 0.495 133 P HA -0.008 nan 4.420 nan 0.000 0.274 133 P C 1.090 178.264 177.300 -0.209 0.000 1.256 133 P CA -0.488 62.324 63.100 -0.480 0.000 0.795 133 P CB 1.019 32.328 31.700 -0.652 0.000 1.038 134 V N 0.536 120.252 119.914 -0.331 0.000 2.720 134 V HA -0.232 3.893 4.120 0.009 0.000 0.256 134 V C 0.891 176.848 176.094 -0.229 0.000 1.082 134 V CA 2.125 64.204 62.300 -0.367 0.000 1.101 134 V CB -1.413 30.094 31.823 -0.527 0.000 0.693 134 V HN 0.428 nan 8.190 nan 0.000 0.479 135 D N -0.171 120.119 120.400 -0.183 0.000 2.263 135 D HA -0.136 4.509 4.640 0.009 0.000 0.208 135 D C 1.637 178.032 176.300 0.158 0.000 0.971 135 D CA 0.955 54.923 54.000 -0.054 0.000 0.867 135 D CB -0.187 40.612 40.800 -0.001 0.000 0.929 135 D HN 0.503 nan 8.370 nan 0.000 0.492 136 F N 0.554 120.444 119.950 -0.100 0.000 2.699 136 F HA 0.205 4.739 4.527 0.011 0.000 0.298 136 F C 2.144 177.918 175.800 -0.042 0.000 1.154 136 F CA -0.254 57.693 58.000 -0.089 0.000 1.457 136 F CB -0.576 38.350 39.000 -0.123 0.000 1.106 136 F HN -0.037 nan 8.300 nan 0.000 0.585 137 A N -0.985 121.916 122.820 0.135 0.000 2.252 137 A HA 0.255 4.580 4.320 0.009 0.000 0.213 137 A C 1.785 179.336 177.584 -0.056 0.000 1.188 137 A CA 0.222 52.305 52.037 0.077 0.000 0.863 137 A CB -0.357 18.689 19.000 0.076 0.000 0.893 137 A HN 0.315 nan 8.150 nan 0.000 0.495 138 L N 0.175 121.313 121.223 -0.141 0.000 2.664 138 L HA 0.167 4.512 4.340 0.009 0.000 0.233 138 L C 0.564 177.457 176.870 0.037 0.000 1.113 138 L CA -0.090 54.607 54.840 -0.239 0.000 0.896 138 L CB -0.306 41.451 42.059 -0.503 0.000 1.163 138 L HN 0.380 nan 8.230 nan 0.000 0.497 139 D N -0.826 119.628 120.400 0.091 0.000 2.425 139 D HA 0.024 4.670 4.640 0.009 0.000 0.274 139 D C -0.285 176.124 176.300 0.181 0.000 1.242 139 D CA -0.292 53.775 54.000 0.112 0.000 1.060 139 D CB 0.410 41.214 40.800 0.006 0.000 1.112 139 D HN -0.149 nan 8.370 nan 0.000 0.561 140 D N -1.502 118.999 120.400 0.169 0.000 2.772 140 D HA 0.182 4.827 4.640 0.009 0.000 0.272 140 D C -0.755 175.752 176.300 0.345 0.000 1.314 140 D CA -0.351 53.833 54.000 0.307 0.000 0.835 140 D CB -0.226 40.694 40.800 0.200 0.000 1.080 140 D HN 0.186 nan 8.370 nan 0.000 0.482 141 N N 0.623 119.397 118.700 0.124 0.000 2.392 141 N HA 0.021 4.767 4.740 0.009 0.000 0.283 141 N C 0.149 175.273 175.510 -0.643 0.000 1.003 141 N CA -0.441 52.512 53.050 -0.161 0.000 0.892 141 N CB 0.994 39.328 38.487 -0.254 0.000 1.193 141 N HN 0.028 nan 8.380 nan 0.000 0.487 142 Y N 3.625 123.261 120.300 -1.106 0.000 2.242 142 Y HA -0.027 4.529 4.550 0.010 0.000 0.291 142 Y C 1.087 176.545 175.900 -0.737 0.000 1.137 142 Y CA 1.655 58.818 58.100 -1.562 0.000 1.181 142 Y CB 0.285 38.101 38.460 -1.073 0.000 0.989 142 Y HN 0.539 nan 8.280 nan 0.000 0.527 143 D N 0.030 120.083 120.400 -0.579 0.000 2.348 143 D HA -0.044 4.601 4.640 0.009 0.000 0.216 143 D C 0.690 176.625 176.300 -0.609 0.000 0.970 143 D CA 1.188 54.887 54.000 -0.502 0.000 0.889 143 D CB -0.157 40.472 40.800 -0.284 0.000 0.912 143 D HN 0.403 nan 8.370 nan 0.000 0.524 144 T N -0.811 113.342 114.554 -0.669 0.000 2.925 144 T HA 0.581 4.936 4.350 0.009 0.000 0.285 144 T C -0.317 174.059 174.700 -0.541 0.000 1.021 144 T CA -0.908 60.690 62.100 -0.836 0.000 1.042 144 T CB 1.629 69.846 68.868 -1.086 0.000 1.037 144 T HN -0.001 nan 8.240 nan 0.000 0.481 145 F N -1.608 118.266 119.950 -0.126 0.000 2.665 145 F HA 0.657 5.189 4.527 0.008 0.000 0.308 145 F C -1.293 174.568 175.800 0.103 0.000 1.112 145 F CA -2.427 55.528 58.000 -0.074 0.000 0.972 145 F CB 0.472 39.241 39.000 -0.385 0.000 1.295 145 F HN 0.870 nan 8.300 nan 0.000 0.440 146 W N 3.846 125.278 121.300 0.219 0.000 2.218 146 W HA 0.586 5.248 4.660 0.004 0.000 0.326 146 W C -1.041 175.606 176.519 0.214 0.000 1.276 146 W CA -0.480 56.940 57.345 0.125 0.000 1.210 146 W CB 1.076 30.567 29.460 0.052 0.000 1.143 146 W HN 0.866 nan 8.180 nan 0.000 0.563 147 Q N 5.161 124.693 119.800 -0.447 0.000 2.290 147 Q HA 0.359 4.704 4.340 0.009 0.000 0.269 147 Q C -0.207 175.340 176.000 -0.756 0.000 1.016 147 Q CA -0.589 54.919 55.803 -0.491 0.000 0.754 147 Q CB 1.451 30.188 28.738 -0.001 0.000 1.247 147 Q HN 0.627 nan 8.270 nan 0.000 0.451 148 S N 2.329 117.384 115.700 -1.076 0.000 2.596 148 S HA 0.194 4.670 4.470 0.009 0.000 0.260 148 S C -0.121 174.298 174.600 -0.301 0.000 1.336 148 S CA -0.109 57.695 58.200 -0.659 0.000 0.993 148 S CB 0.964 63.565 63.200 -0.998 0.000 0.923 148 S HN 0.736 nan 8.310 nan 0.000 0.567 149 D N -0.686 119.640 120.400 -0.124 0.000 2.934 149 D HA 0.515 5.161 4.640 0.009 0.000 0.249 149 D C -0.267 176.049 176.300 0.026 0.000 1.293 149 D CA 0.374 54.343 54.000 -0.051 0.000 0.812 149 D CB 0.342 41.107 40.800 -0.058 0.000 1.439 149 D HN 0.976 nan 8.370 nan 0.000 0.555 150 G N -0.462 108.397 108.800 0.098 0.000 2.428 150 G HA2 0.544 4.510 3.960 0.009 0.000 0.304 150 G HA3 0.544 4.510 3.960 0.009 0.000 0.304 150 G C -0.087 174.954 174.900 0.236 0.000 1.303 150 G CA -0.273 44.921 45.100 0.157 0.000 0.825 150 G HN 0.385 nan 8.290 nan 0.000 0.484 151 G N -1.143 107.745 108.800 0.146 0.000 2.634 151 G HA2 0.500 4.465 3.960 0.009 0.000 0.255 151 G HA3 0.500 4.465 3.960 0.009 0.000 0.255 151 G C -0.042 174.848 174.900 -0.017 0.000 1.205 151 G CA -0.223 44.923 45.100 0.078 0.000 0.884 151 G HN 0.653 nan 8.290 nan 0.000 0.549 152 Q N 0.250 119.964 119.800 -0.144 0.000 2.260 152 Q HA 0.345 4.690 4.340 0.009 0.000 0.238 152 Q C -1.877 174.050 176.000 -0.122 0.000 0.948 152 Q CA -1.298 54.311 55.803 -0.323 0.000 0.895 152 Q CB 1.090 29.680 28.738 -0.246 0.000 1.218 152 Q HN 0.459 nan 8.270 nan 0.000 0.470 153 P HA 0.168 nan 4.420 nan 0.000 0.281 153 P C -1.057 176.206 177.300 -0.061 0.000 1.249 153 P CA -0.304 62.737 63.100 -0.099 0.000 0.810 153 P CB 0.950 32.670 31.700 0.033 0.000 1.008 154 H N 0.351 119.616 119.070 0.326 0.000 2.488 154 H HA 0.385 4.946 4.556 0.008 0.000 0.347 154 H C 0.062 175.726 175.328 0.559 0.000 1.174 154 H CA -0.037 56.261 56.048 0.418 0.000 1.307 154 H CB 1.442 31.445 29.762 0.402 0.000 1.517 154 H HN 0.502 nan 8.280 nan 0.000 0.554 155 Q N 1.197 121.387 119.800 0.651 0.000 2.389 155 Q HA 0.458 4.804 4.340 0.009 0.000 0.277 155 Q C -1.922 174.334 176.000 0.428 0.000 1.082 155 Q CA -1.030 55.063 55.803 0.482 0.000 0.810 155 Q CB 2.155 31.058 28.738 0.275 0.000 1.374 155 Q HN 0.345 nan 8.270 nan 0.000 0.422 156 L N 3.097 124.514 121.223 0.322 0.000 2.441 156 L HA 0.519 4.864 4.340 0.009 0.000 0.270 156 L C -1.849 175.035 176.870 0.024 0.000 0.973 156 L CA -0.192 54.738 54.840 0.149 0.000 0.842 156 L CB 1.848 44.055 42.059 0.247 0.000 1.239 156 L HN 0.617 nan 8.230 nan 0.000 0.406 157 D N 5.278 125.660 120.400 -0.030 0.000 2.168 157 D HA 0.586 5.232 4.640 0.009 0.000 0.246 157 D C -0.534 175.567 176.300 -0.333 0.000 1.050 157 D CA 0.331 54.262 54.000 -0.115 0.000 0.857 157 D CB 1.971 42.848 40.800 0.128 0.000 1.169 157 D HN 0.395 nan 8.370 nan 0.000 0.453 158 I N 2.120 122.329 120.570 -0.601 0.000 2.439 158 I HA 0.336 4.512 4.170 0.009 0.000 0.285 158 I C -0.699 175.041 176.117 -0.629 0.000 1.021 158 I CA -0.781 59.974 61.300 -0.908 0.000 1.091 158 I CB 1.550 38.849 38.000 -1.168 0.000 1.242 158 I HN 0.083 nan 8.210 nan 0.000 0.439 159 M N 7.675 126.953 119.600 -0.536 0.000 2.197 159 M HA 0.553 5.038 4.480 0.009 0.000 0.301 159 M C -1.790 174.292 176.300 -0.364 0.000 0.987 159 M CA -0.140 55.019 55.300 -0.235 0.000 0.921 159 M CB 1.095 33.669 32.600 -0.042 0.000 1.569 159 M HN 0.277 nan 8.290 nan 0.000 0.431 160 F N 1.777 121.667 119.950 -0.100 0.000 2.399 160 F HA 0.378 4.911 4.527 0.010 0.000 0.328 160 F C 1.588 177.360 175.800 -0.046 0.000 1.084 160 F CA 0.118 58.071 58.000 -0.077 0.000 1.053 160 F CB 1.646 40.600 39.000 -0.077 0.000 1.209 160 F HN 0.802 nan 8.300 nan 0.000 0.502 161 S N 0.647 116.452 115.700 0.175 0.000 2.474 161 S HA -0.066 4.409 4.470 0.009 0.000 0.235 161 S C 0.191 174.847 174.600 0.093 0.000 0.997 161 S CA 0.711 58.969 58.200 0.096 0.000 0.949 161 S CB -0.613 62.635 63.200 0.080 0.000 0.766 161 S HN 0.727 nan 8.310 nan 0.000 0.517 162 K N -0.382 120.088 120.400 0.115 0.000 2.533 162 K HA 0.444 4.769 4.320 0.009 0.000 0.284 162 K C -0.913 175.714 176.600 0.046 0.000 1.025 162 K CA -1.257 55.073 56.287 0.073 0.000 0.900 162 K CB 0.973 33.495 32.500 0.037 0.000 1.519 162 K HN -0.020 nan 8.250 nan 0.000 0.432 163 R N 0.855 121.370 120.500 0.025 0.000 2.679 163 R HA 0.140 4.485 4.340 0.009 0.000 0.268 163 R C -0.615 175.608 176.300 -0.129 0.000 1.044 163 R CA 0.172 56.260 56.100 -0.019 0.000 1.105 163 R CB 0.453 30.751 30.300 -0.004 0.000 0.989 163 R HN 0.547 nan 8.270 nan 0.000 0.447 164 M N 1.219 120.687 119.600 -0.219 0.000 2.572 164 M HA 0.211 4.696 4.480 0.009 0.000 0.299 164 M C -0.680 175.463 176.300 -0.262 0.000 1.205 164 M CA -0.712 54.383 55.300 -0.343 0.000 0.876 164 M CB 1.724 33.881 32.600 -0.738 0.000 1.728 164 M HN 0.717 nan 8.290 nan 0.000 0.458 165 D N 3.048 123.315 120.400 -0.223 0.000 2.622 165 D HA 0.498 5.144 4.640 0.009 0.000 0.262 165 D C 0.034 176.240 176.300 -0.157 0.000 1.189 165 D CA -0.455 53.446 54.000 -0.166 0.000 0.985 165 D CB -0.002 40.734 40.800 -0.106 0.000 0.994 165 D HN 0.417 nan 8.370 nan 0.000 0.513 166 I N 1.524 121.962 120.570 -0.220 0.000 2.664 166 I HA 0.023 4.199 4.170 0.009 0.000 0.284 166 I C 2.006 178.119 176.117 -0.006 0.000 1.154 166 I CA -0.199 61.016 61.300 -0.141 0.000 1.402 166 I CB 0.152 38.007 38.000 -0.242 0.000 1.395 166 I HN 0.721 nan 8.210 nan 0.000 0.545 167 C N 5.127 124.518 119.300 0.153 0.000 2.674 167 C HA 0.457 4.922 4.460 0.009 0.000 0.276 167 C C 0.719 175.925 174.990 0.361 0.000 1.300 167 C CA -0.339 58.822 59.018 0.239 0.000 1.732 167 C CB -0.212 27.596 27.740 0.113 0.000 2.076 167 C HN 0.495 nan 8.230 nan 0.000 0.548 168 V N 1.536 121.683 119.914 0.389 0.000 2.777 168 V HA 0.452 4.578 4.120 0.009 0.000 0.306 168 V C -0.909 175.426 176.094 0.402 0.000 1.112 168 V CA -0.293 62.175 62.300 0.281 0.000 0.917 168 V CB 1.870 33.737 31.823 0.075 0.000 1.018 168 V HN 0.521 nan 8.190 nan 0.000 0.426 169 M N 4.789 124.569 119.600 0.300 0.000 2.134 169 M HA 0.858 5.343 4.480 0.009 0.000 0.310 169 M C -0.596 175.849 176.300 0.241 0.000 0.966 169 M CA -0.376 55.130 55.300 0.343 0.000 0.922 169 M CB 1.341 34.208 32.600 0.444 0.000 1.537 169 M HN 0.794 nan 8.290 nan 0.000 0.424 170 A N 6.469 129.468 122.820 0.298 0.000 2.317 170 A HA 0.871 5.197 4.320 0.009 0.000 0.327 170 A C -1.081 176.791 177.584 0.480 0.000 1.178 170 A CA -0.701 51.533 52.037 0.330 0.000 0.817 170 A CB 0.767 19.897 19.000 0.216 0.000 1.189 170 A HN 0.921 nan 8.150 nan 0.000 0.489 171 I N 1.524 122.342 120.570 0.414 0.000 2.533 171 I HA 0.282 4.457 4.170 0.009 0.000 0.290 171 I C -1.183 174.809 176.117 -0.208 0.000 1.056 171 I CA -0.348 61.007 61.300 0.092 0.000 1.057 171 I CB 2.109 39.969 38.000 -0.234 0.000 1.240 171 I HN 0.700 nan 8.210 nan 0.000 0.423 172 F N 6.660 126.171 119.950 -0.732 0.000 2.404 172 F HA 0.525 5.056 4.527 0.008 0.000 0.358 172 F C -1.108 174.414 175.800 -0.464 0.000 1.120 172 F CA -0.155 57.319 58.000 -0.877 0.000 1.144 172 F CB 0.366 38.614 39.000 -1.253 0.000 1.133 172 F HN 0.168 nan 8.300 nan 0.000 0.495 173 F N 3.850 123.426 119.950 -0.622 0.000 2.495 173 F HA 0.464 4.995 4.527 0.007 0.000 0.327 173 F C 0.068 175.591 175.800 -0.461 0.000 1.103 173 F CA -0.837 56.985 58.000 -0.296 0.000 0.949 173 F CB 2.091 41.039 39.000 -0.088 0.000 1.142 173 F HN 0.315 nan 8.300 nan 0.000 0.457 174 S N 4.184 119.920 115.700 0.060 0.000 2.571 174 S HA 0.300 4.775 4.470 0.009 0.000 0.238 174 S C 0.355 175.002 174.600 0.078 0.000 1.153 174 S CA -0.554 57.681 58.200 0.060 0.000 1.141 174 S CB 0.514 63.863 63.200 0.249 0.000 1.133 174 S HN 0.763 nan 8.310 nan 0.000 0.464 175 M N 3.727 123.318 119.600 -0.015 0.000 2.358 175 M HA -0.013 4.472 4.480 0.009 0.000 0.264 175 M C 1.381 177.657 176.300 -0.040 0.000 1.064 175 M CA 1.360 56.596 55.300 -0.106 0.000 1.093 175 M CB -0.095 32.317 32.600 -0.313 0.000 1.401 175 M HN 0.605 nan 8.290 nan 0.000 0.440 176 I N -0.172 120.407 120.570 0.014 0.000 2.235 176 I HA -0.113 4.062 4.170 0.009 0.000 0.241 176 I C 2.579 178.742 176.117 0.077 0.000 1.085 176 I CA 1.423 62.746 61.300 0.039 0.000 1.378 176 I CB -1.595 36.438 38.000 0.055 0.000 1.076 176 I HN 0.183 nan 8.210 nan 0.000 0.415 177 A N 0.243 123.143 122.820 0.134 0.000 1.929 177 A HA -0.150 4.176 4.320 0.009 0.000 0.216 177 A C 1.878 179.517 177.584 0.093 0.000 1.176 177 A CA 1.587 53.717 52.037 0.155 0.000 0.628 177 A CB -0.365 18.803 19.000 0.280 0.000 0.816 177 A HN 0.364 nan 8.150 nan 0.000 0.444 178 D N -1.175 119.280 120.400 0.092 0.000 2.355 178 D HA 0.110 4.755 4.640 0.009 0.000 0.206 178 D C 0.759 177.107 176.300 0.080 0.000 1.010 178 D CA 0.633 54.679 54.000 0.076 0.000 0.875 178 D CB 0.023 40.881 40.800 0.096 0.000 0.966 178 D HN 0.602 nan 8.370 nan 0.000 0.512 179 E N -0.037 120.192 120.200 0.047 0.000 3.296 179 E HA -0.321 4.034 4.350 0.009 0.000 0.422 179 E C 1.323 177.930 176.600 0.012 0.000 1.557 179 E CA 1.887 58.302 56.400 0.024 0.000 1.302 179 E CB -1.296 28.426 29.700 0.037 0.000 1.497 179 E HN 0.297 nan 8.360 nan 0.000 0.467 180 S N -0.102 115.567 115.700 -0.051 0.000 2.481 180 S HA -0.085 4.391 4.470 0.009 0.000 0.231 180 S C 1.633 176.075 174.600 -0.263 0.000 0.996 180 S CA 1.282 59.385 58.200 -0.161 0.000 0.942 180 S CB -0.235 62.798 63.200 -0.279 0.000 0.768 180 S HN 0.418 nan 8.310 nan 0.000 0.520 181 Y N 2.022 122.175 120.300 -0.245 0.000 2.490 181 Y HA 0.514 5.069 4.550 0.008 0.000 0.281 181 Y C 1.368 177.166 175.900 -0.170 0.000 1.174 181 Y CA -0.193 57.673 58.100 -0.391 0.000 1.295 181 Y CB -0.393 37.423 38.460 -1.073 0.000 1.062 181 Y HN 0.365 nan 8.280 nan 0.000 0.522 182 A N 2.842 125.725 122.820 0.104 0.000 2.404 182 A HA 0.312 4.637 4.320 0.009 0.000 0.273 182 A C -2.342 175.430 177.584 0.314 0.000 1.144 182 A CA -1.577 50.589 52.037 0.214 0.000 0.806 182 A CB -0.243 18.848 19.000 0.153 0.000 1.080 182 A HN -0.032 nan 8.150 nan 0.000 0.509 183 P HA 0.121 nan 4.420 nan 0.000 0.275 183 P C 0.514 177.932 177.300 0.197 0.000 1.228 183 P CA -0.039 63.249 63.100 0.313 0.000 0.786 183 P CB 1.394 33.420 31.700 0.543 0.000 0.927 184 S N 1.537 117.219 115.700 -0.031 0.000 2.520 184 S HA 0.247 4.722 4.470 0.009 0.000 0.219 184 S C 0.490 175.033 174.600 -0.095 0.000 1.028 184 S CA -0.128 57.910 58.200 -0.270 0.000 0.921 184 S CB -0.049 62.729 63.200 -0.703 0.000 0.844 184 S HN 0.336 nan 8.310 nan 0.000 0.495 185 L N 1.709 122.935 121.223 0.004 0.000 2.431 185 L HA 0.720 5.065 4.340 0.009 0.000 0.266 185 L C -1.576 175.351 176.870 0.095 0.000 0.978 185 L CA -0.849 54.009 54.840 0.029 0.000 0.822 185 L CB 2.501 44.572 42.059 0.020 0.000 1.310 185 L HN -0.029 nan 8.230 nan 0.000 0.409 186 V N 2.363 122.318 119.914 0.068 0.000 2.686 186 V HA 0.434 4.559 4.120 0.009 0.000 0.306 186 V C -0.641 175.469 176.094 0.027 0.000 1.065 186 V CA -0.870 61.438 62.300 0.013 0.000 0.894 186 V CB 2.367 34.264 31.823 0.123 0.000 1.004 186 V HN 0.621 nan 8.190 nan 0.000 0.424 187 K N 3.097 123.508 120.400 0.018 0.000 2.323 187 K HA 0.743 5.068 4.320 0.009 0.000 0.259 187 K C -1.251 175.391 176.600 0.071 0.000 0.947 187 K CA -0.630 55.734 56.287 0.127 0.000 0.819 187 K CB 2.382 35.073 32.500 0.319 0.000 1.109 187 K HN 0.462 nan 8.250 nan 0.000 0.429 188 V N 4.103 123.951 119.914 -0.111 0.000 2.435 188 V HA 0.392 4.517 4.120 0.009 0.000 0.290 188 V C -1.047 174.885 176.094 -0.270 0.000 1.030 188 V CA -0.784 61.481 62.300 -0.058 0.000 0.881 188 V CB 0.488 32.349 31.823 0.064 0.000 0.983 188 V HN 0.580 nan 8.190 nan 0.000 0.445 189 Y N 2.212 122.519 120.300 0.011 0.000 2.425 189 Y HA 0.828 5.388 4.550 0.017 0.000 0.344 189 Y C 0.207 176.075 175.900 -0.053 0.000 0.969 189 Y CA -0.678 57.444 58.100 0.036 0.000 1.052 189 Y CB 2.315 40.844 38.460 0.114 0.000 1.215 189 Y HN 0.782 nan 8.280 nan 0.000 0.451 190 A N 1.148 124.036 122.820 0.113 0.000 2.539 190 A HA 0.986 5.312 4.320 0.009 0.000 0.296 190 A C -0.298 177.359 177.584 0.121 0.000 1.073 190 A CA -0.057 51.989 52.037 0.016 0.000 0.700 190 A CB 1.755 20.661 19.000 -0.156 0.000 1.296 190 A HN 1.205 nan 8.150 nan 0.000 0.405 191 G N -0.679 108.224 108.800 0.172 0.000 2.393 191 G HA2 0.361 4.327 3.960 0.009 0.000 0.264 191 G HA3 0.361 4.327 3.960 0.009 0.000 0.264 191 G C 0.145 175.176 174.900 0.219 0.000 1.221 191 G CA 0.481 45.693 45.100 0.187 0.000 0.912 191 G HN 1.287 nan 8.290 nan 0.000 0.483 192 H N -0.000 119.131 119.070 0.102 0.000 2.415 192 H HA 0.446 5.007 4.556 0.009 0.000 0.297 192 H C 1.285 176.626 175.328 0.022 0.000 1.048 192 H CA 2.040 58.124 56.048 0.061 0.000 1.365 192 H CB 0.156 29.926 29.762 0.013 0.000 1.421 192 H HN 0.766 nan 8.280 nan 0.000 0.533 193 S N -2.444 113.124 115.700 -0.220 0.000 2.672 193 S HA 0.312 4.787 4.470 0.009 0.000 0.271 193 S C -2.318 171.774 174.600 -0.847 0.000 1.171 193 S CA -1.029 56.801 58.200 -0.615 0.000 0.817 193 S CB 1.704 64.655 63.200 -0.415 0.000 1.150 193 S HN -0.098 nan 8.310 nan 0.000 0.478 194 P HA -0.077 nan 4.420 nan 0.000 0.215 194 P C 1.420 178.557 177.300 -0.271 0.000 1.153 194 P CA 2.090 64.707 63.100 -0.805 0.000 0.853 194 P CB -0.150 31.208 31.700 -0.569 0.000 0.788 195 S N -2.160 113.410 115.700 -0.217 0.000 2.660 195 S HA -0.037 4.438 4.470 0.009 0.000 0.223 195 S C 1.164 175.743 174.600 -0.034 0.000 0.963 195 S CA 0.981 59.127 58.200 -0.090 0.000 0.932 195 S CB -0.785 62.372 63.200 -0.073 0.000 0.775 195 S HN 0.105 nan 8.310 nan 0.000 0.531 196 D N 0.482 120.864 120.400 -0.029 0.000 2.449 196 D HA 0.364 5.009 4.640 0.009 0.000 0.255 196 D C 0.666 177.038 176.300 0.119 0.000 1.121 196 D CA 0.234 54.265 54.000 0.051 0.000 0.830 196 D CB 0.226 41.072 40.800 0.077 0.000 1.280 196 D HN 0.428 nan 8.370 nan 0.000 0.522 197 A N 1.087 124.006 122.820 0.166 0.000 2.587 197 A HA 0.317 4.643 4.320 0.009 0.000 0.233 197 A C 0.409 178.171 177.584 0.297 0.000 1.049 197 A CA 0.388 52.611 52.037 0.311 0.000 0.754 197 A CB 0.147 19.450 19.000 0.506 0.000 0.977 197 A HN 0.372 nan 8.150 nan 0.000 0.509 198 R N 1.507 122.191 120.500 0.306 0.000 2.740 198 R HA 0.525 4.871 4.340 0.009 0.000 0.282 198 R C -0.733 175.772 176.300 0.342 0.000 0.969 198 R CA -0.767 55.521 56.100 0.314 0.000 0.918 198 R CB 0.842 31.260 30.300 0.197 0.000 1.175 198 R HN 0.697 nan 8.270 nan 0.000 0.464 199 F N 4.151 124.204 119.950 0.171 0.000 2.578 199 F HA 0.042 4.573 4.527 0.008 0.000 0.376 199 F C -0.199 175.544 175.800 -0.095 0.000 1.085 199 F CA 0.441 58.298 58.000 -0.237 0.000 1.260 199 F CB 0.534 39.412 39.000 -0.203 0.000 1.095 199 F HN 0.670 nan 8.300 nan 0.000 0.573 200 Y N 5.497 125.116 120.300 -1.134 0.000 2.594 200 Y HA 0.375 4.930 4.550 0.008 0.000 0.283 200 Y C -0.036 175.250 175.900 -1.023 0.000 1.140 200 Y CA 0.460 58.090 58.100 -0.784 0.000 1.261 200 Y CB 0.105 38.329 38.460 -0.393 0.000 1.358 200 Y HN 0.574 nan 8.280 nan 0.000 0.513 201 K N 0.272 119.785 120.400 -1.478 0.000 2.597 201 K HA 0.355 4.680 4.320 0.009 0.000 0.282 201 K C -1.953 174.395 176.600 -0.420 0.000 0.975 201 K CA -0.784 54.904 56.287 -0.999 0.000 0.867 201 K CB 2.052 34.062 32.500 -0.817 0.000 1.465 201 K HN 0.142 nan 8.250 nan 0.000 0.417 202 M N 5.088 124.668 119.600 -0.033 0.000 2.227 202 M HA 0.410 4.895 4.480 0.009 0.000 0.335 202 M C -1.630 174.684 176.300 0.024 0.000 1.053 202 M CA -0.755 54.610 55.300 0.108 0.000 0.973 202 M CB 0.864 33.581 32.600 0.195 0.000 1.623 202 M HN 0.468 nan 8.290 nan 0.000 0.434 203 L N 4.975 126.217 121.223 0.031 0.000 2.264 203 L HA 0.426 4.771 4.340 0.009 0.000 0.289 203 L C -0.363 176.502 176.870 -0.008 0.000 1.044 203 L CA -0.396 54.453 54.840 0.016 0.000 0.807 203 L CB 1.206 43.304 42.059 0.065 0.000 1.192 203 L HN 0.711 nan 8.230 nan 0.000 0.425 204 E N 3.335 123.522 120.200 -0.021 0.000 2.035 204 E HA 0.205 4.561 4.350 0.009 0.000 0.271 204 E C -0.764 175.803 176.600 -0.054 0.000 0.953 204 E CA -0.484 55.899 56.400 -0.029 0.000 0.777 204 E CB 1.745 31.439 29.700 -0.011 0.000 1.104 204 E HN 0.321 nan 8.360 nan 0.000 0.408 205 V N 5.103 124.957 119.914 -0.099 0.000 2.276 205 V HA 0.090 4.215 4.120 0.009 0.000 0.249 205 V C 1.271 177.406 176.094 0.068 0.000 1.160 205 V CA 0.082 62.301 62.300 -0.135 0.000 1.042 205 V CB -0.248 31.371 31.823 -0.340 0.000 1.224 205 V HN 0.605 nan 8.190 nan 0.000 0.496 206 R N 2.155 122.688 120.500 0.055 0.000 2.066 206 R HA 0.092 4.437 4.340 0.009 0.000 0.224 206 R C 0.673 177.030 176.300 0.094 0.000 1.122 206 R CA 0.851 57.017 56.100 0.110 0.000 0.974 206 R CB 0.152 30.486 30.300 0.058 0.000 0.871 206 R HN 0.639 nan 8.270 nan 0.000 0.435 207 N N -0.046 118.669 118.700 0.026 0.000 2.655 207 N HA 0.214 4.959 4.740 0.009 0.000 0.277 207 N C -2.066 173.432 175.510 -0.020 0.000 1.177 207 N CA -0.250 52.786 53.050 -0.023 0.000 0.882 207 N CB 1.768 40.244 38.487 -0.019 0.000 1.481 207 N HN -0.193 nan 8.380 nan 0.000 0.547 208 V N 2.903 122.798 119.914 -0.031 0.000 2.891 208 V HA 0.585 4.710 4.120 0.009 0.000 0.304 208 V C -1.140 174.952 176.094 -0.002 0.000 1.171 208 V CA -0.919 61.391 62.300 0.017 0.000 0.943 208 V CB 2.341 34.211 31.823 0.079 0.000 1.037 208 V HN 0.692 nan 8.190 nan 0.000 0.427 209 N N 3.012 121.711 118.700 -0.002 0.000 2.621 209 N HA 0.654 5.399 4.740 0.009 0.000 0.271 209 N C -0.129 175.348 175.510 -0.054 0.000 1.181 209 N CA 0.277 53.305 53.050 -0.036 0.000 0.805 209 N CB 2.304 40.818 38.487 0.044 0.000 1.351 209 N HN 1.199 nan 8.380 nan 0.000 0.539 210 G N 0.868 109.445 108.800 -0.371 0.000 2.357 210 G HA2 0.019 3.984 3.960 0.009 0.000 0.289 210 G HA3 0.019 3.984 3.960 0.009 0.000 0.289 210 G C -1.983 172.715 174.900 -0.336 0.000 1.302 210 G CA -1.110 43.843 45.100 -0.245 0.000 0.936 210 G HN 0.237 nan 8.290 nan 0.000 0.513 211 W N 0.533 121.885 121.300 0.087 0.000 2.287 211 W HA 0.503 5.168 4.660 0.009 0.000 0.313 211 W C 0.771 177.354 176.519 0.108 0.000 1.267 211 W CA -0.070 57.347 57.345 0.119 0.000 1.201 211 W CB 1.642 31.185 29.460 0.139 0.000 1.196 211 W HN 0.572 nan 8.180 nan 0.000 0.536 212 V N 1.261 121.403 119.914 0.379 0.000 2.495 212 V HA 0.894 5.019 4.120 0.009 0.000 0.298 212 V C -0.302 175.898 176.094 0.176 0.000 1.031 212 V CA -1.413 61.018 62.300 0.218 0.000 0.871 212 V CB 1.086 33.039 31.823 0.216 0.000 0.988 212 V HN 0.621 nan 8.190 nan 0.000 0.432 213 A N 6.128 128.973 122.820 0.042 0.000 2.258 213 A HA 0.808 5.133 4.320 0.009 0.000 0.316 213 A C -0.417 177.092 177.584 -0.125 0.000 1.279 213 A CA -0.662 51.364 52.037 -0.018 0.000 0.876 213 A CB 0.540 19.501 19.000 -0.065 0.000 1.170 213 A HN 0.983 nan 8.150 nan 0.000 0.520 214 L N 3.812 124.927 121.223 -0.179 0.000 2.260 214 L HA 0.379 4.724 4.340 0.009 0.000 0.289 214 L C 0.959 177.350 176.870 -0.799 0.000 1.057 214 L CA -0.644 53.938 54.840 -0.430 0.000 0.811 214 L CB 1.015 42.844 42.059 -0.382 0.000 1.184 214 L HN 0.773 nan 8.230 nan 0.000 0.429 215 R N 3.194 123.314 120.500 -0.635 0.000 2.334 215 R HA 0.149 4.494 4.340 0.009 0.000 0.212 215 R C 0.211 176.294 176.300 -0.362 0.000 0.897 215 R CA -0.200 55.629 56.100 -0.452 0.000 1.056 215 R CB -0.056 30.132 30.300 -0.187 0.000 1.046 215 R HN 0.643 nan 8.270 nan 0.000 0.513 216 F N 0.626 120.618 119.950 0.071 0.000 3.091 216 F HA -0.234 4.298 4.527 0.009 0.000 0.288 216 F C 1.094 176.934 175.800 0.066 0.000 0.907 216 F CA -0.049 58.014 58.000 0.106 0.000 1.028 216 F CB -2.363 36.627 39.000 -0.017 0.000 1.022 216 F HN -0.027 nan 8.300 nan 0.000 0.665 217 L N -0.327 120.952 121.223 0.094 0.000 2.447 217 L HA -0.062 4.283 4.340 0.009 0.000 0.225 217 L C 1.735 178.658 176.870 0.089 0.000 1.148 217 L CA 1.007 55.887 54.840 0.066 0.000 0.808 217 L CB -1.349 40.718 42.059 0.014 0.000 0.928 217 L HN 0.579 nan 8.230 nan 0.000 0.448 218 D N 0.095 120.576 120.400 0.136 0.000 2.361 218 D HA 0.123 4.768 4.640 0.009 0.000 0.239 218 D C 0.665 177.045 176.300 0.134 0.000 1.200 218 D CA -0.110 53.966 54.000 0.127 0.000 0.915 218 D CB 0.075 40.966 40.800 0.152 0.000 1.170 218 D HN 0.375 nan 8.370 nan 0.000 0.444 219 N N -1.547 117.211 118.700 0.096 0.000 2.586 219 N HA -0.171 4.574 4.740 0.009 0.000 0.282 219 N C 1.163 176.708 175.510 0.059 0.000 1.171 219 N CA 1.414 54.509 53.050 0.075 0.000 0.733 219 N CB -1.119 37.422 38.487 0.090 0.000 0.910 219 N HN 0.847 nan 8.380 nan 0.000 0.548 220 R N 1.021 121.548 120.500 0.044 0.000 2.328 220 R HA 0.094 4.439 4.340 0.009 0.000 0.207 220 R C 2.166 178.480 176.300 0.023 0.000 1.056 220 R CA 2.306 58.425 56.100 0.033 0.000 1.016 220 R CB -1.558 28.757 30.300 0.025 0.000 0.872 220 R HN 0.854 nan 8.270 nan 0.000 0.471 221 E N 1.719 121.933 120.200 0.022 0.000 2.023 221 E HA -0.218 4.137 4.350 0.009 0.000 0.196 221 E C 1.560 178.164 176.600 0.006 0.000 1.003 221 E CA 1.394 57.802 56.400 0.013 0.000 0.809 221 E CB -0.545 29.163 29.700 0.014 0.000 0.755 221 E HN 0.657 nan 8.360 nan 0.000 0.449 222 D N 0.473 120.875 120.400 0.004 0.000 2.352 222 D HA 0.077 4.722 4.640 0.009 0.000 0.232 222 D C -0.178 176.120 176.300 -0.002 0.000 1.055 222 D CA 0.746 54.740 54.000 -0.010 0.000 0.891 222 D CB -0.159 40.623 40.800 -0.031 0.000 0.897 222 D HN 0.437 nan 8.370 nan 0.000 0.529 223 D N 1.767 122.173 120.400 0.011 0.000 3.508 223 D HA -0.215 4.430 4.640 0.009 0.000 0.232 223 D C -0.251 176.068 176.300 0.030 0.000 1.131 223 D CA 0.384 54.395 54.000 0.018 0.000 1.040 223 D CB -0.300 40.505 40.800 0.008 0.000 0.879 223 D HN 0.143 nan 8.370 nan 0.000 0.407 224 Q N -1.214 118.619 119.800 0.054 0.000 2.461 224 Q HA -0.224 4.122 4.340 0.009 0.000 0.264 224 Q C -0.018 176.059 176.000 0.129 0.000 1.085 224 Q CA 1.142 57.001 55.803 0.094 0.000 1.006 224 Q CB -1.780 26.998 28.738 0.065 0.000 1.437 224 Q HN 0.677 nan 8.270 nan 0.000 0.514 225 L N -0.271 120.990 121.223 0.064 0.000 2.333 225 L HA 0.637 4.983 4.340 0.009 0.000 0.263 225 L C -0.052 176.696 176.870 -0.205 0.000 1.014 225 L CA -1.240 53.593 54.840 -0.011 0.000 0.820 225 L CB 1.457 43.489 42.059 -0.045 0.000 1.352 225 L HN 0.067 nan 8.230 nan 0.000 0.421 226 L N 2.376 123.317 121.223 -0.469 0.000 2.426 226 L HA 0.318 4.663 4.340 0.009 0.000 0.255 226 L C -0.436 176.172 176.870 -0.436 0.000 1.080 226 L CA -0.174 54.238 54.840 -0.713 0.000 0.960 226 L CB 0.074 41.251 42.059 -1.469 0.000 1.326 226 L HN 0.359 nan 8.230 nan 0.000 0.441 227 K N 4.386 124.621 120.400 -0.275 0.000 2.336 227 K HA 0.454 4.779 4.320 0.009 0.000 0.290 227 K C -0.444 176.062 176.600 -0.157 0.000 1.067 227 K CA -0.191 55.984 56.287 -0.187 0.000 0.962 227 K CB 0.109 32.537 32.500 -0.120 0.000 1.008 227 K HN 0.704 nan 8.250 nan 0.000 0.467 228 C N -0.376 118.835 119.300 -0.148 0.000 3.306 228 C HA 0.263 4.728 4.460 0.009 0.000 0.335 228 C C 0.645 175.623 174.990 -0.021 0.000 1.382 228 C CA -0.881 58.098 59.018 -0.065 0.000 1.254 228 C CB 1.603 29.287 27.740 -0.093 0.000 1.555 228 C HN 0.930 nan 8.230 nan 0.000 0.463 229 Q N -0.519 119.331 119.800 0.084 0.000 2.280 229 Q HA 0.383 4.729 4.340 0.009 0.000 0.244 229 Q C -0.520 175.625 176.000 0.240 0.000 0.847 229 Q CA 0.158 56.051 55.803 0.151 0.000 0.945 229 Q CB 0.762 29.567 28.738 0.111 0.000 1.115 229 Q HN 0.723 nan 8.270 nan 0.000 0.513 230 F N 0.932 120.876 119.950 -0.009 0.000 2.540 230 F HA 0.602 5.134 4.527 0.008 0.000 0.317 230 F C -1.507 174.262 175.800 -0.052 0.000 1.104 230 F CA -0.938 57.022 58.000 -0.066 0.000 0.913 230 F CB 1.271 40.205 39.000 -0.110 0.000 1.170 230 F HN -0.156 nan 8.300 nan 0.000 0.450 231 I N 5.699 125.680 120.570 -0.982 0.000 2.647 231 I HA 0.513 4.688 4.170 0.009 0.000 0.295 231 I C -0.959 174.546 176.117 -1.020 0.000 1.078 231 I CA -0.914 59.932 61.300 -0.756 0.000 1.048 231 I CB 2.354 40.122 38.000 -0.387 0.000 1.239 231 I HN 0.579 nan 8.210 nan 0.000 0.421 232 R N 6.334 126.517 120.500 -0.530 0.000 2.561 232 R HA 0.712 5.058 4.340 0.009 0.000 0.297 232 R C -1.998 174.316 176.300 0.023 0.000 0.969 232 R CA -0.636 55.309 56.100 -0.259 0.000 0.879 232 R CB 1.709 31.968 30.300 -0.068 0.000 1.178 232 R HN 0.596 nan 8.270 nan 0.000 0.445 233 L N 5.828 127.066 121.223 0.025 0.000 2.333 233 L HA 0.512 4.857 4.340 0.009 0.000 0.280 233 L C -0.688 176.130 176.870 -0.086 0.000 1.004 233 L CA -0.842 53.988 54.840 -0.016 0.000 0.820 233 L CB 1.892 43.946 42.059 -0.009 0.000 1.247 233 L HN 0.477 nan 8.230 nan 0.000 0.416 234 L N 3.323 124.462 121.223 -0.140 0.000 2.329 234 L HA 0.513 4.858 4.340 0.009 0.000 0.279 234 L C -1.147 175.535 176.870 -0.313 0.000 1.014 234 L CA -0.366 54.438 54.840 -0.059 0.000 0.814 234 L CB 1.842 43.986 42.059 0.143 0.000 1.257 234 L HN 0.417 nan 8.230 nan 0.000 0.424 235 F N 3.998 124.103 119.950 0.259 0.000 2.443 235 F HA 0.341 4.871 4.527 0.006 0.000 0.369 235 F C -1.638 174.230 175.800 0.113 0.000 1.090 235 F CA -1.398 56.745 58.000 0.238 0.000 1.129 235 F CB 0.984 40.198 39.000 0.356 0.000 1.367 235 F HN 0.320 nan 8.300 nan 0.000 0.465 236 P HA 0.056 nan 4.420 nan 0.000 0.239 236 P C -0.050 177.275 177.300 0.042 0.000 1.188 236 P CA 0.509 63.654 63.100 0.074 0.000 0.794 236 P CB 1.688 33.420 31.700 0.054 0.000 0.937 237 V N -0.618 119.343 119.914 0.078 0.000 3.077 237 V HA 0.413 4.538 4.120 0.009 0.000 0.299 237 V C -1.812 174.303 176.094 0.035 0.000 1.276 237 V CA -0.776 61.540 62.300 0.026 0.000 0.993 237 V CB 2.278 34.089 31.823 -0.019 0.000 1.076 237 V HN -0.091 nan 8.190 nan 0.000 0.434 238 N N 2.761 121.461 118.700 -0.000 0.000 2.457 238 N HA 0.601 5.346 4.740 0.009 0.000 0.290 238 N C -1.172 174.288 175.510 -0.083 0.000 1.232 238 N CA -0.955 52.092 53.050 -0.005 0.000 0.852 238 N CB 0.895 39.393 38.487 0.017 0.000 1.313 238 N HN 0.740 nan 8.380 nan 0.000 0.522 239 H N 1.141 120.206 119.070 -0.008 0.000 2.679 239 H HA 0.058 4.619 4.556 0.009 0.000 0.369 239 H C -0.008 175.293 175.328 -0.044 0.000 1.178 239 H CA 0.628 56.665 56.048 -0.019 0.000 1.419 239 H CB 0.538 30.293 29.762 -0.011 0.000 1.458 239 H HN 0.704 nan 8.280 nan 0.000 0.605 240 E N 0.858 121.112 120.200 0.088 0.000 2.269 240 E HA -0.365 3.991 4.350 0.009 0.000 0.223 240 E C 0.102 176.684 176.600 -0.030 0.000 1.244 240 E CA 0.650 57.063 56.400 0.022 0.000 0.713 240 E CB -1.188 28.523 29.700 0.017 0.000 1.178 240 E HN 0.710 nan 8.360 nan 0.000 0.370 241 N N -1.691 116.987 118.700 -0.038 0.000 2.753 241 N HA -0.173 4.573 4.740 0.009 0.000 0.251 241 N C 0.130 175.584 175.510 -0.095 0.000 1.097 241 N CA 1.275 54.291 53.050 -0.057 0.000 0.786 241 N CB -0.806 37.651 38.487 -0.050 0.000 1.137 241 N HN 0.559 nan 8.380 nan 0.000 0.566 242 G N 0.465 109.193 108.800 -0.120 0.000 2.378 242 G HA2 0.207 4.173 3.960 0.009 0.000 0.255 242 G HA3 0.207 4.173 3.960 0.009 0.000 0.255 242 G C 0.788 175.597 174.900 -0.152 0.000 1.270 242 G CA 0.117 45.086 45.100 -0.219 0.000 0.876 242 G HN 0.409 nan 8.290 nan 0.000 0.521 243 K N 1.117 121.412 120.400 -0.175 0.000 2.029 243 K HA 0.009 4.334 4.320 0.009 0.000 0.205 243 K C 0.241 176.887 176.600 0.076 0.000 1.042 243 K CA 0.522 56.781 56.287 -0.047 0.000 0.949 243 K CB 0.081 32.552 32.500 -0.049 0.000 0.740 243 K HN 0.525 nan 8.250 nan 0.000 0.442 244 D N 0.600 120.944 120.400 -0.094 0.000 2.340 244 D HA 0.171 4.816 4.640 0.009 0.000 0.251 244 D C -0.508 175.685 176.300 -0.178 0.000 1.080 244 D CA 0.058 53.966 54.000 -0.154 0.000 0.971 244 D CB 1.899 42.607 40.800 -0.154 0.000 1.137 244 D HN 0.130 nan 8.370 nan 0.000 0.475 245 T N 0.236 114.593 114.554 -0.329 0.000 2.932 245 T HA 0.390 4.745 4.350 0.009 0.000 0.289 245 T C -0.460 174.047 174.700 -0.322 0.000 1.039 245 T CA -0.635 61.317 62.100 -0.248 0.000 1.024 245 T CB 1.383 70.092 68.868 -0.265 0.000 1.090 245 T HN 0.231 nan 8.240 nan 0.000 0.496 246 H N 0.692 119.615 119.070 -0.245 0.000 2.569 246 H HA 0.687 5.248 4.556 0.008 0.000 0.357 246 H C -0.896 174.378 175.328 -0.090 0.000 1.153 246 H CA -1.290 54.562 56.048 -0.327 0.000 1.193 246 H CB 1.416 30.857 29.762 -0.535 0.000 1.602 246 H HN 0.320 nan 8.280 nan 0.000 0.523 247 L N 2.811 124.158 121.223 0.207 0.000 2.555 247 L HA 0.330 4.675 4.340 0.009 0.000 0.264 247 L C 0.597 177.626 176.870 0.264 0.000 0.972 247 L CA -0.255 54.749 54.840 0.273 0.000 0.876 247 L CB 1.308 43.627 42.059 0.433 0.000 1.216 247 L HN 0.569 nan 8.230 nan 0.000 0.415 248 R N 2.133 122.754 120.500 0.201 0.000 2.246 248 R HA 0.307 4.652 4.340 0.009 0.000 0.199 248 R C 0.509 176.932 176.300 0.204 0.000 0.984 248 R CA 0.432 56.604 56.100 0.121 0.000 1.015 248 R CB 0.586 30.826 30.300 -0.100 0.000 0.930 248 R HN 0.600 nan 8.270 nan 0.000 0.475 249 G N 0.756 109.681 108.800 0.209 0.000 2.716 249 G HA2 0.481 4.446 3.960 0.009 0.000 0.299 249 G HA3 0.481 4.446 3.960 0.009 0.000 0.299 249 G C -1.859 173.167 174.900 0.209 0.000 1.450 249 G CA -0.540 44.712 45.100 0.252 0.000 0.968 249 G HN 0.061 nan 8.290 nan 0.000 0.566 250 I N 0.951 121.692 120.570 0.285 0.000 2.775 250 I HA 0.776 4.951 4.170 0.009 0.000 0.295 250 I C -1.321 174.933 176.117 0.229 0.000 1.287 250 I CA -1.114 60.379 61.300 0.321 0.000 1.029 250 I CB 1.964 40.102 38.000 0.229 0.000 1.282 250 I HN 0.613 nan 8.210 nan 0.000 0.426 251 R N 7.216 127.876 120.500 0.267 0.000 2.698 251 R HA 0.661 5.006 4.340 0.009 0.000 0.275 251 R C -1.900 174.470 176.300 0.117 0.000 1.001 251 R CA -0.969 55.176 56.100 0.074 0.000 0.896 251 R CB 2.059 32.332 30.300 -0.045 0.000 1.218 251 R HN 0.546 nan 8.270 nan 0.000 0.462 252 L N 2.288 123.488 121.223 -0.039 0.000 2.365 252 L HA 0.584 4.930 4.340 0.009 0.000 0.273 252 L C -1.194 175.545 176.870 -0.219 0.000 1.000 252 L CA -0.966 53.914 54.840 0.065 0.000 0.819 252 L CB 1.382 43.591 42.059 0.250 0.000 1.284 252 L HN 0.508 nan 8.230 nan 0.000 0.418 253 Y N 1.360 121.715 120.300 0.092 0.000 2.536 253 Y HA 0.681 5.236 4.550 0.009 0.000 0.347 253 Y C -0.058 175.844 175.900 0.004 0.000 1.000 253 Y CA -1.052 57.071 58.100 0.038 0.000 1.051 253 Y CB 2.343 40.813 38.460 0.017 0.000 1.259 253 Y HN 0.272 nan 8.280 nan 0.000 0.468 254 V N -0.547 119.447 119.914 0.134 0.000 2.864 254 V HA 0.760 4.886 4.120 0.009 0.000 0.314 254 V C -3.010 173.117 176.094 0.054 0.000 1.073 254 V CA -3.233 59.089 62.300 0.036 0.000 0.956 254 V CB 1.911 33.704 31.823 -0.049 0.000 1.023 254 V HN 0.473 nan 8.190 nan 0.000 0.435 255 P HA 0.233 nan 4.420 nan 0.000 0.272 255 P C 0.354 177.659 177.300 0.010 0.000 1.248 255 P CA 1.260 64.369 63.100 0.015 0.000 0.799 255 P CB 0.323 32.024 31.700 0.002 0.000 0.997 256 S N 0.000 115.703 115.700 0.004 0.000 2.498 256 S HA 0.000 4.475 4.470 0.009 0.000 0.327 256 S CA 0.000 58.202 58.200 0.002 0.000 1.107 256 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 256 S HN 0.000 nan 8.310 nan 0.000 0.517