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 1koh_1_C DATA FIRST_RESID 104 DATA SEQUENCE ERGGAGTSQD GTSKNWFKIT IPYGRKYDKA WLLSMIQSKS SVPFTPIEFH DATA SEQUENCE YENTRAQFFV EDASTASALK AVNYKILDRE NRRISIIINS SAPPHTILNE DATA SEQUENCE LKPEQVEQLK LIMSKRYDGS QQALDLKGLR SDPDLVAQNI DVVLNRRSSM DATA SEQUENCE AATLRIIEEN IPELLSLNLS NNRLYRLDDM SSIVQKAPNL KILNLSGNEL DATA SEQUENCE KSERELDKIK GLKLEELWLD GNSLSDTFRD QSTYISAIRE RFPKLLRLDG DATA SEQUENCE HELPPPIAF 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 104 E HA 0.000 nan 4.350 nan 0.000 0.291 104 E C 0.000 176.605 176.600 0.009 0.000 1.382 104 E CA 0.000 56.405 56.400 0.009 0.000 0.976 104 E CB 0.000 29.704 29.700 0.007 0.000 0.812 105 R N 0.688 121.193 120.500 0.008 0.000 2.046 105 R HA 0.398 4.738 4.340 -0.000 0.000 0.223 105 R C 0.645 176.949 176.300 0.006 0.000 1.179 105 R CA 1.041 57.146 56.100 0.008 0.000 0.952 105 R CB -0.852 29.453 30.300 0.007 0.000 0.843 105 R HN 0.709 nan 8.270 nan 0.000 0.439 106 G N -0.864 107.940 108.800 0.005 0.000 2.854 106 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.686 106 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.686 106 G C 0.386 175.288 174.900 0.004 0.000 1.202 106 G CA -0.397 44.706 45.100 0.005 0.000 0.878 106 G HN 0.796 nan 8.290 nan 0.000 0.583 107 G N 0.356 109.158 108.800 0.004 0.000 3.318 107 G HA2 0.550 4.510 3.960 -0.000 0.000 0.230 107 G HA3 0.550 4.510 3.960 -0.000 0.000 0.230 107 G C 1.119 176.021 174.900 0.004 0.000 1.317 107 G CA 1.610 46.712 45.100 0.004 0.000 1.197 107 G HN 1.883 nan 8.290 nan 0.000 0.514 108 A N -0.870 121.952 122.820 0.004 0.000 1.933 108 A HA 0.649 4.969 4.320 -0.000 0.000 0.198 108 A C 1.228 178.815 177.584 0.004 0.000 1.617 108 A CA 0.787 52.827 52.037 0.004 0.000 1.039 108 A CB 0.567 19.569 19.000 0.004 0.000 1.066 108 A HN 0.832 nan 8.150 nan 0.000 0.484 109 G N -0.538 108.265 108.800 0.005 0.000 2.975 109 G HA2 0.422 4.382 3.960 -0.000 0.000 0.299 109 G HA3 0.422 4.382 3.960 -0.000 0.000 0.299 109 G C 0.370 175.274 174.900 0.007 0.000 1.587 109 G CA 0.658 45.762 45.100 0.006 0.000 1.052 109 G HN -0.019 nan 8.290 nan 0.000 0.545 110 T N 0.713 115.271 114.554 0.007 0.000 2.731 110 T HA -0.250 4.100 4.350 -0.000 0.000 0.259 110 T C 1.546 176.251 174.700 0.009 0.000 1.054 110 T CA 2.526 64.630 62.100 0.007 0.000 1.158 110 T CB -0.039 68.833 68.868 0.007 0.000 0.847 110 T HN 0.782 nan 8.240 nan 0.000 0.470 111 S N -3.270 112.436 115.700 0.009 0.000 4.150 111 S HA 0.403 4.873 4.470 -0.000 0.000 0.275 111 S C -0.892 173.715 174.600 0.012 0.000 1.004 111 S CA -0.310 57.897 58.200 0.011 0.000 1.234 111 S CB 0.166 63.374 63.200 0.012 0.000 1.818 111 S HN 0.196 nan 8.310 nan 0.000 0.499 112 Q N 0.148 119.956 119.800 0.013 0.000 1.596 112 Q HA 0.314 4.654 4.340 -0.000 0.000 0.145 112 Q C -1.548 174.461 176.000 0.016 0.000 0.451 112 Q CA -0.067 55.744 55.803 0.014 0.000 0.764 112 Q CB 0.113 28.860 28.738 0.016 0.000 0.814 112 Q HN 0.618 nan 8.270 nan 0.000 0.190 113 D N 0.445 120.856 120.400 0.019 0.000 2.584 113 D HA 0.283 4.923 4.640 -0.000 0.000 0.238 113 D C -0.676 175.639 176.300 0.025 0.000 1.302 113 D CA 0.036 54.048 54.000 0.020 0.000 0.884 113 D CB 0.506 41.319 40.800 0.021 0.000 1.456 113 D HN 0.365 nan 8.370 nan 0.000 0.528 114 G N 1.821 110.636 108.800 0.024 0.000 2.298 114 G HA2 0.405 4.365 3.960 -0.000 0.000 0.263 114 G HA3 0.405 4.365 3.960 -0.000 0.000 0.263 114 G C 0.341 175.259 174.900 0.030 0.000 1.229 114 G CA 0.491 45.608 45.100 0.028 0.000 0.976 114 G HN 0.376 nan 8.290 nan 0.000 0.459 115 T N 0.931 115.507 114.554 0.038 0.000 2.168 115 T HA 0.273 4.623 4.350 -0.000 0.000 0.169 115 T C 0.661 175.390 174.700 0.049 0.000 0.707 115 T CA 0.172 62.294 62.100 0.038 0.000 1.189 115 T CB 0.182 69.071 68.868 0.036 0.000 2.706 115 T HN 0.654 nan 8.240 nan 0.000 0.405 116 S N 1.665 117.399 115.700 0.057 0.000 2.464 116 S HA 0.582 5.052 4.470 -0.000 0.000 0.313 116 S C -0.511 174.158 174.600 0.116 0.000 1.078 116 S CA -0.546 57.698 58.200 0.073 0.000 1.096 116 S CB 0.092 63.325 63.200 0.057 0.000 1.032 116 S HN 0.493 nan 8.310 nan 0.000 0.498 117 K N 3.720 124.199 120.400 0.132 0.000 2.753 117 K HA 0.249 4.569 4.320 -0.000 0.000 0.185 117 K C -1.270 175.455 176.600 0.207 0.000 1.071 117 K CA -0.302 56.081 56.287 0.161 0.000 0.999 117 K CB -0.119 32.446 32.500 0.108 0.000 1.244 117 K HN 0.891 nan 8.250 nan 0.000 0.594 118 N N 1.985 120.876 118.700 0.319 0.000 4.383 118 N HA 0.002 4.742 4.740 -0.000 0.000 0.183 118 N C -1.506 174.379 175.510 0.626 0.000 1.040 118 N CA -0.693 52.598 53.050 0.402 0.000 1.126 118 N CB -0.207 38.519 38.487 0.398 0.000 1.593 118 N HN 0.056 nan 8.380 nan 0.000 0.856 119 W N 1.694 123.135 121.300 0.236 0.000 2.313 119 W HA 0.662 5.322 4.660 -0.000 0.000 0.328 119 W C -0.395 176.309 176.519 0.309 0.000 1.197 119 W CA 0.046 57.575 57.345 0.307 0.000 1.235 119 W CB 0.494 30.055 29.460 0.170 0.000 1.158 119 W HN 0.380 nan 8.180 nan 0.000 0.578 120 F N 1.655 121.774 119.950 0.281 0.000 2.556 120 F HA 0.279 4.806 4.527 -0.000 0.000 0.314 120 F C 0.084 175.984 175.800 0.167 0.000 1.106 120 F CA -1.806 56.298 58.000 0.173 0.000 0.911 120 F CB 1.842 40.865 39.000 0.038 0.000 1.190 120 F HN 0.055 nan 8.300 nan 0.000 0.448 121 K N 4.552 125.063 120.400 0.185 0.000 2.257 121 K HA 0.386 4.706 4.320 -0.000 0.000 0.270 121 K C -0.683 175.729 176.600 -0.312 0.000 1.098 121 K CA -0.406 55.763 56.287 -0.196 0.000 0.943 121 K CB 0.185 32.645 32.500 -0.065 0.000 1.316 121 K HN 0.467 nan 8.250 nan 0.000 0.447 122 I N 4.272 124.556 120.570 -0.478 0.000 2.533 122 I HA -0.031 4.139 4.170 -0.000 0.000 0.284 122 I C 1.076 176.892 176.117 -0.503 0.000 1.109 122 I CA 0.478 61.457 61.300 -0.535 0.000 1.412 122 I CB 1.063 38.433 38.000 -1.050 0.000 1.396 122 I HN 0.734 nan 8.210 nan 0.000 0.543 123 T N 5.776 120.129 114.554 -0.336 0.000 3.056 123 T HA 0.303 4.653 4.350 -0.000 0.000 0.241 123 T C 0.838 175.401 174.700 -0.228 0.000 1.006 123 T CA -0.233 61.708 62.100 -0.266 0.000 1.115 123 T CB 0.079 68.838 68.868 -0.183 0.000 0.939 123 T HN 0.476 nan 8.240 nan 0.000 0.462 124 I N 2.542 122.997 120.570 -0.191 0.000 6.211 124 I HA -0.170 3.999 4.170 -0.000 0.000 0.126 124 I C -2.456 173.614 176.117 -0.078 0.000 1.376 124 I CA -0.745 60.479 61.300 -0.127 0.000 2.526 124 I CB -0.505 37.429 38.000 -0.109 0.000 2.573 124 I HN 0.172 nan 8.210 nan 0.000 0.296 125 P HA -0.129 nan 4.420 nan 0.000 0.272 125 P C -0.255 177.121 177.300 0.126 0.000 1.239 125 P CA 0.059 63.197 63.100 0.063 0.000 0.807 125 P CB 0.210 31.990 31.700 0.133 0.000 0.951 126 Y N -0.582 119.680 120.300 -0.063 0.000 2.488 126 Y HA -0.098 4.452 4.550 -0.000 0.000 0.401 126 Y C 1.954 177.825 175.900 -0.048 0.000 1.193 126 Y CA 1.070 59.124 58.100 -0.076 0.000 1.655 126 Y CB -2.079 36.340 38.460 -0.068 0.000 1.248 126 Y HN 0.394 nan 8.280 nan 0.000 0.374 127 G N 1.093 109.928 108.800 0.059 0.000 3.042 127 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.212 127 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.212 127 G C 1.670 176.592 174.900 0.038 0.000 1.166 127 G CA 0.146 45.325 45.100 0.131 0.000 0.767 127 G HN 0.484 nan 8.290 nan 0.000 0.546 128 R N 0.947 121.415 120.500 -0.053 0.000 2.097 128 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 128 R C 2.120 178.419 176.300 -0.001 0.000 1.135 128 R CA 1.686 57.768 56.100 -0.030 0.000 0.934 128 R CB -0.395 29.873 30.300 -0.053 0.000 0.846 128 R HN 0.206 nan 8.270 nan 0.000 0.431 129 K N 0.298 120.589 120.400 -0.182 0.000 2.101 129 K HA -0.161 4.159 4.320 -0.000 0.000 0.226 129 K C 0.289 176.837 176.600 -0.088 0.000 0.919 129 K CA 1.929 58.057 56.287 -0.264 0.000 1.062 129 K CB -1.185 30.934 32.500 -0.635 0.000 0.698 129 K HN 0.346 nan 8.250 nan 0.000 0.597 130 Y N 2.076 122.579 120.300 0.338 0.000 2.854 130 Y HA 0.013 4.563 4.550 -0.000 0.000 0.372 130 Y C -0.032 176.037 175.900 0.281 0.000 1.330 130 Y CA -0.701 57.651 58.100 0.420 0.000 1.765 130 Y CB -1.263 37.245 38.460 0.081 0.000 1.277 130 Y HN 0.076 nan 8.280 nan 0.000 0.498 131 D N 3.443 124.081 120.400 0.396 0.000 2.312 131 D HA 0.062 4.702 4.640 -0.000 0.000 0.248 131 D C 0.865 177.364 176.300 0.331 0.000 1.086 131 D CA -0.503 53.692 54.000 0.325 0.000 0.948 131 D CB 1.083 42.022 40.800 0.232 0.000 1.162 131 D HN 0.518 nan 8.370 nan 0.000 0.446 132 K N 0.678 121.289 120.400 0.351 0.000 2.250 132 K HA -0.345 3.975 4.320 -0.000 0.000 0.217 132 K C 1.705 178.431 176.600 0.211 0.000 1.010 132 K CA 2.345 58.823 56.287 0.319 0.000 0.937 132 K CB -0.345 32.340 32.500 0.307 0.000 0.892 132 K HN 0.485 nan 8.250 nan 0.000 0.481 133 A N 0.835 123.779 122.820 0.207 0.000 1.823 133 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 133 A C 1.549 179.282 177.584 0.248 0.000 1.227 133 A CA 1.328 53.478 52.037 0.188 0.000 0.616 133 A CB -1.166 17.941 19.000 0.178 0.000 0.874 133 A HN 0.587 nan 8.150 nan 0.000 0.455 134 W N -0.287 121.076 121.300 0.105 0.000 3.377 134 W HA 0.299 4.959 4.660 -0.000 0.000 0.284 134 W C 0.714 177.331 176.519 0.164 0.000 1.324 134 W CA 0.758 58.173 57.345 0.117 0.000 1.568 134 W CB -0.016 29.522 29.460 0.129 0.000 1.028 134 W HN 0.346 nan 8.180 nan 0.000 0.753 135 L N -1.230 120.092 121.223 0.164 0.000 3.821 135 L HA 0.243 4.583 4.340 -0.000 0.000 0.188 135 L C 2.012 178.905 176.870 0.038 0.000 1.156 135 L CA 0.477 55.380 54.840 0.105 0.000 0.888 135 L CB -1.057 41.185 42.059 0.305 0.000 1.614 135 L HN -0.143 nan 8.230 nan 0.000 0.671 136 L N 0.323 121.600 121.223 0.090 0.000 1.980 136 L HA -0.327 4.013 4.340 -0.000 0.000 0.232 136 L C 2.403 179.237 176.870 -0.060 0.000 1.092 136 L CA 2.232 57.061 54.840 -0.018 0.000 0.808 136 L CB -1.244 40.797 42.059 -0.031 0.000 0.908 136 L HN 0.449 nan 8.230 nan 0.000 0.442 137 S N -0.457 115.226 115.700 -0.029 0.000 2.368 137 S HA -0.300 4.170 4.470 -0.000 0.000 0.226 137 S C 1.897 176.455 174.600 -0.070 0.000 1.044 137 S CA 1.951 60.125 58.200 -0.044 0.000 1.062 137 S CB -0.454 62.747 63.200 0.002 0.000 0.931 137 S HN 0.344 nan 8.310 nan 0.000 0.440 138 M N 1.467 121.021 119.600 -0.077 0.000 2.073 138 M HA -0.126 4.354 4.480 -0.000 0.000 0.258 138 M C 1.961 178.169 176.300 -0.153 0.000 1.070 138 M CA 1.671 56.883 55.300 -0.146 0.000 1.103 138 M CB -1.088 31.344 32.600 -0.279 0.000 1.321 138 M HN 0.310 nan 8.290 nan 0.000 0.405 139 I N -0.014 120.474 120.570 -0.138 0.000 2.052 139 I HA -0.322 3.848 4.170 -0.000 0.000 0.235 139 I C 1.642 177.687 176.117 -0.120 0.000 1.046 139 I CA 1.181 62.413 61.300 -0.113 0.000 1.308 139 I CB -0.774 37.194 38.000 -0.053 0.000 1.031 139 I HN 0.394 nan 8.210 nan 0.000 0.395 140 Q N 1.703 121.410 119.800 -0.155 0.000 2.574 140 Q HA -0.076 4.264 4.340 -0.000 0.000 0.236 140 Q C -0.324 175.577 176.000 -0.165 0.000 1.343 140 Q CA 0.393 56.066 55.803 -0.216 0.000 0.870 140 Q CB -0.028 28.555 28.738 -0.258 0.000 1.655 140 Q HN 0.372 nan 8.270 nan 0.000 0.544 141 S N 1.864 117.481 115.700 -0.138 0.000 2.725 141 S HA 0.141 4.611 4.470 -0.000 0.000 0.196 141 S C -1.183 173.366 174.600 -0.084 0.000 0.803 141 S CA -0.529 57.608 58.200 -0.106 0.000 1.452 141 S CB 0.491 63.636 63.200 -0.092 0.000 1.273 141 S HN 0.428 nan 8.310 nan 0.000 0.575 142 K N 1.623 121.976 120.400 -0.079 0.000 2.592 142 K HA 0.623 4.942 4.320 -0.000 0.000 0.265 142 K C -0.401 176.188 176.600 -0.019 0.000 1.006 142 K CA 0.642 56.899 56.287 -0.049 0.000 0.907 142 K CB 0.918 33.388 32.500 -0.049 0.000 1.309 142 K HN 0.233 nan 8.250 nan 0.000 0.452 143 S N 0.797 116.494 115.700 -0.005 0.000 4.973 143 S HA 0.325 4.795 4.470 -0.000 0.000 0.225 143 S C -0.015 174.600 174.600 0.025 0.000 1.171 143 S CA 0.076 58.298 58.200 0.038 0.000 1.374 143 S CB 0.016 63.286 63.200 0.118 0.000 1.686 143 S HN 0.386 nan 8.310 nan 0.000 0.373 144 S N -0.146 115.582 115.700 0.045 0.000 5.096 144 S HA 0.354 4.824 4.470 -0.000 0.000 0.162 144 S C -0.331 174.288 174.600 0.032 0.000 1.106 144 S CA 0.382 58.597 58.200 0.025 0.000 1.330 144 S CB 0.073 63.285 63.200 0.020 0.000 1.881 144 S HN 1.761 nan 8.310 nan 0.000 0.584 145 V N 3.210 123.169 119.914 0.074 0.000 2.408 145 V HA 0.590 4.710 4.120 -0.000 0.000 0.267 145 V C -3.056 173.131 176.094 0.154 0.000 1.047 145 V CA -2.022 60.328 62.300 0.084 0.000 0.937 145 V CB 0.244 32.108 31.823 0.069 0.000 0.999 145 V HN 0.119 nan 8.190 nan 0.000 0.472 146 P HA 0.422 nan 4.420 nan 0.000 0.267 146 P C -0.737 176.581 177.300 0.030 0.000 1.201 146 P CA 0.345 63.387 63.100 -0.096 0.000 0.775 146 P CB 0.177 31.819 31.700 -0.098 0.000 0.854 147 F N -2.831 117.053 119.950 -0.110 0.000 3.031 147 F HA 0.678 5.205 4.527 -0.000 0.000 0.326 147 F C -1.530 174.154 175.800 -0.193 0.000 1.143 147 F CA -0.851 57.067 58.000 -0.138 0.000 0.871 147 F CB 0.774 39.692 39.000 -0.137 0.000 1.377 147 F HN 0.284 nan 8.300 nan 0.000 0.462 148 T N 1.553 116.178 114.554 0.118 0.000 3.193 148 T HA 0.640 4.990 4.350 -0.000 0.000 0.332 148 T C -3.095 171.492 174.700 -0.188 0.000 1.208 148 T CA -1.047 60.993 62.100 -0.100 0.000 1.080 148 T CB 1.472 70.256 68.868 -0.140 0.000 1.180 148 T HN 0.639 nan 8.240 nan 0.000 0.469 149 P HA 0.552 nan 4.420 nan 0.000 0.271 149 P C -0.803 176.400 177.300 -0.163 0.000 1.244 149 P CA -0.484 62.230 63.100 -0.643 0.000 0.793 149 P CB 0.352 31.192 31.700 -1.433 0.000 0.984 150 I N -4.003 116.637 120.570 0.117 0.000 2.752 150 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 150 I C -0.677 175.728 176.117 0.481 0.000 1.219 150 I CA -1.320 60.112 61.300 0.219 0.000 1.030 150 I CB 2.369 40.427 38.000 0.096 0.000 1.259 150 I HN 0.172 nan 8.210 nan 0.000 0.423 151 E N 2.627 123.052 120.200 0.374 0.000 2.210 151 E HA -0.286 4.064 4.350 -0.000 0.000 0.201 151 E C -0.885 176.141 176.600 0.711 0.000 1.339 151 E CA 0.444 57.103 56.400 0.432 0.000 0.699 151 E CB -1.294 28.621 29.700 0.358 0.000 1.126 151 E HN 0.640 nan 8.360 nan 0.000 0.355 152 F N 2.824 123.016 119.950 0.404 0.000 2.869 152 F HA 0.121 4.648 4.527 -0.000 0.000 0.298 152 F C 1.056 177.061 175.800 0.341 0.000 1.235 152 F CA -0.197 58.026 58.000 0.372 0.000 1.402 152 F CB -0.478 38.697 39.000 0.293 0.000 1.142 152 F HN 0.318 nan 8.300 nan 0.000 0.529 153 H N -1.166 118.000 119.070 0.159 0.000 2.503 153 H HA -0.042 4.514 4.556 -0.000 0.000 0.375 153 H C -0.994 174.358 175.328 0.040 0.000 1.801 153 H CA -0.305 55.806 56.048 0.105 0.000 1.450 153 H CB -0.432 29.409 29.762 0.132 0.000 1.601 153 H HN 0.208 nan 8.280 nan 0.000 0.581 154 Y N 0.321 120.568 120.300 -0.089 0.000 2.404 154 Y HA 0.134 4.684 4.550 -0.000 0.000 0.344 154 Y C 0.832 176.610 175.900 -0.204 0.000 0.970 154 Y CA -0.284 57.708 58.100 -0.180 0.000 1.180 154 Y CB 0.627 39.042 38.460 -0.074 0.000 1.138 154 Y HN 0.660 nan 8.280 nan 0.000 0.510 155 E N 5.046 124.961 120.200 -0.475 0.000 2.423 155 E HA 0.099 4.449 4.350 -0.000 0.000 0.198 155 E C 0.124 176.470 176.600 -0.423 0.000 1.038 155 E CA 0.190 56.366 56.400 -0.372 0.000 1.011 155 E CB -0.136 29.338 29.700 -0.377 0.000 1.118 155 E HN 1.005 nan 8.360 nan 0.000 0.451 156 N N -1.126 117.203 118.700 -0.619 0.000 3.834 156 N HA -0.228 4.512 4.740 -0.000 0.000 0.233 156 N C 1.048 176.116 175.510 -0.738 0.000 0.206 156 N CA 2.058 54.777 53.050 -0.552 0.000 3.376 156 N CB -1.039 37.300 38.487 -0.247 0.000 1.283 156 N HN 0.086 nan 8.380 nan 0.000 0.267 157 T N 2.283 116.536 114.554 -0.502 0.000 2.980 157 T HA 0.044 4.394 4.350 -0.000 0.000 0.239 157 T C 0.576 175.023 174.700 -0.420 0.000 1.011 157 T CA 0.584 62.433 62.100 -0.419 0.000 1.171 157 T CB -0.091 68.513 68.868 -0.440 0.000 0.873 157 T HN 0.321 nan 8.240 nan 0.000 0.431 158 R N 2.471 122.724 120.500 -0.411 0.000 2.679 158 R HA 0.490 4.830 4.340 -0.000 0.000 0.268 158 R C -0.580 175.491 176.300 -0.381 0.000 1.044 158 R CA -0.057 55.843 56.100 -0.334 0.000 1.105 158 R CB -0.293 29.827 30.300 -0.301 0.000 0.989 158 R HN 0.243 nan 8.270 nan 0.000 0.447 159 A N 3.331 125.982 122.820 -0.282 0.000 2.258 159 A HA 0.359 4.679 4.320 -0.000 0.000 0.316 159 A C -0.490 176.922 177.584 -0.285 0.000 1.279 159 A CA -0.721 51.106 52.037 -0.349 0.000 0.876 159 A CB 0.671 19.645 19.000 -0.044 0.000 1.170 159 A HN 0.761 nan 8.150 nan 0.000 0.520 160 Q N 1.425 121.005 119.800 -0.367 0.000 2.337 160 Q HA 0.693 5.033 4.340 -0.000 0.000 0.270 160 Q C -1.225 174.830 176.000 0.092 0.000 1.043 160 Q CA -0.495 55.150 55.803 -0.263 0.000 0.794 160 Q CB 2.474 31.009 28.738 -0.338 0.000 1.281 160 Q HN 0.807 nan 8.270 nan 0.000 0.446 161 F N -0.787 119.181 119.950 0.030 0.000 2.754 161 F HA 0.767 5.294 4.527 -0.000 0.000 0.320 161 F C -1.623 174.015 175.800 -0.270 0.000 1.156 161 F CA -1.208 56.871 58.000 0.132 0.000 0.950 161 F CB 0.761 39.943 39.000 0.303 0.000 1.388 161 F HN 0.351 nan 8.300 nan 0.000 0.485 162 F N -0.592 119.618 119.950 0.434 0.000 3.064 162 F HA 0.895 5.422 4.527 -0.000 0.000 0.353 162 F C 0.036 175.814 175.800 -0.037 0.000 1.393 162 F CA -0.798 57.286 58.000 0.140 0.000 1.080 162 F CB 0.342 39.325 39.000 -0.029 0.000 1.619 162 F HN 0.416 nan 8.300 nan 0.000 0.465 163 V N -1.213 118.595 119.914 -0.178 0.000 3.680 163 V HA 0.443 4.563 4.120 -0.000 0.000 0.312 163 V C -0.815 174.679 176.094 -0.999 0.000 1.541 163 V CA -0.443 61.626 62.300 -0.386 0.000 0.938 163 V CB 1.716 33.436 31.823 -0.170 0.000 1.087 163 V HN 0.866 nan 8.190 nan 0.000 0.480 164 E N -1.251 118.646 120.200 -0.504 0.000 1.916 164 E HA 0.044 4.394 4.350 -0.000 0.000 0.163 164 E C -1.154 175.486 176.600 0.068 0.000 0.816 164 E CA -0.368 55.905 56.400 -0.211 0.000 1.258 164 E CB -0.258 29.437 29.700 -0.007 0.000 2.604 164 E HN 0.568 nan 8.360 nan 0.000 0.627 165 D N 1.064 121.452 120.400 -0.021 0.000 2.348 165 D HA 0.406 5.046 4.640 -0.000 0.000 0.249 165 D C 0.665 176.971 176.300 0.010 0.000 1.110 165 D CA 0.347 54.341 54.000 -0.011 0.000 0.967 165 D CB 1.689 42.442 40.800 -0.079 0.000 1.139 165 D HN 0.208 nan 8.370 nan 0.000 0.466 166 A N -0.033 122.790 122.820 0.005 0.000 2.197 166 A HA 0.068 4.388 4.320 -0.000 0.000 0.210 166 A C 0.842 178.375 177.584 -0.084 0.000 1.180 166 A CA 0.232 52.282 52.037 0.022 0.000 0.846 166 A CB 0.140 19.175 19.000 0.058 0.000 0.884 166 A HN 0.395 nan 8.150 nan 0.000 0.487 167 S N -2.015 113.610 115.700 -0.125 0.000 2.598 167 S HA 0.313 4.783 4.470 -0.000 0.000 0.209 167 S C 0.244 174.740 174.600 -0.173 0.000 1.029 167 S CA 0.259 58.369 58.200 -0.150 0.000 1.172 167 S CB 0.068 63.226 63.200 -0.070 0.000 1.427 167 S HN 0.071 nan 8.310 nan 0.000 0.418 168 T N 1.416 115.801 114.554 -0.281 0.000 3.234 168 T HA 0.390 4.739 4.350 -0.000 0.000 0.235 168 T C 2.097 176.561 174.700 -0.393 0.000 0.971 168 T CA 0.745 62.661 62.100 -0.307 0.000 1.292 168 T CB -0.543 68.088 68.868 -0.395 0.000 0.994 168 T HN 0.560 nan 8.240 nan 0.000 0.412 169 A N 1.468 123.986 122.820 -0.504 0.000 2.066 169 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 169 A C 2.362 179.720 177.584 -0.377 0.000 1.157 169 A CA 1.468 53.248 52.037 -0.428 0.000 0.670 169 A CB -0.725 18.023 19.000 -0.420 0.000 0.804 169 A HN 0.416 nan 8.150 nan 0.000 0.453 170 S N -0.125 115.291 115.700 -0.473 0.000 2.419 170 S HA 0.009 4.479 4.470 -0.000 0.000 0.233 170 S C 2.016 176.521 174.600 -0.158 0.000 1.016 170 S CA 1.159 59.181 58.200 -0.297 0.000 0.974 170 S CB -0.165 62.872 63.200 -0.272 0.000 0.786 170 S HN 0.791 nan 8.310 nan 0.000 0.492 171 A N 1.143 123.864 122.820 -0.164 0.000 1.973 171 A HA 0.340 4.660 4.320 -0.000 0.000 0.210 171 A C 1.861 179.399 177.584 -0.078 0.000 1.200 171 A CA 0.093 52.076 52.037 -0.090 0.000 0.707 171 A CB -0.437 18.525 19.000 -0.064 0.000 0.862 171 A HN 0.399 nan 8.150 nan 0.000 0.461 172 L N -0.052 121.094 121.223 -0.127 0.000 2.351 172 L HA -0.218 4.122 4.340 -0.000 0.000 0.220 172 L C 2.408 179.240 176.870 -0.063 0.000 1.127 172 L CA 1.707 56.489 54.840 -0.097 0.000 0.786 172 L CB -0.559 41.398 42.059 -0.170 0.000 0.914 172 L HN 0.391 nan 8.230 nan 0.000 0.443 173 K N 1.590 121.951 120.400 -0.066 0.000 2.002 173 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 173 K C 2.042 178.639 176.600 -0.006 0.000 1.048 173 K CA 1.754 58.025 56.287 -0.027 0.000 0.930 173 K CB -0.433 32.054 32.500 -0.021 0.000 0.714 173 K HN 0.171 nan 8.250 nan 0.000 0.438 174 A N 0.131 122.944 122.820 -0.010 0.000 2.225 174 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 174 A C 0.500 178.090 177.584 0.010 0.000 1.164 174 A CA 1.035 53.074 52.037 0.003 0.000 0.710 174 A CB -0.231 18.767 19.000 -0.002 0.000 0.780 174 A HN 0.101 nan 8.150 nan 0.000 0.473 175 V N 1.547 121.463 119.914 0.003 0.000 2.184 175 V HA 0.239 4.359 4.120 -0.000 0.000 0.262 175 V C -0.504 175.591 176.094 0.002 0.000 1.209 175 V CA -0.338 61.965 62.300 0.005 0.000 1.070 175 V CB -0.447 31.380 31.823 0.006 0.000 1.244 175 V HN 0.511 nan 8.190 nan 0.000 0.477 176 N N 1.895 120.618 118.700 0.038 0.000 2.410 176 N HA 0.485 5.225 4.740 -0.000 0.000 0.287 176 N C -0.962 174.660 175.510 0.186 0.000 1.044 176 N CA -0.576 52.519 53.050 0.075 0.000 0.881 176 N CB 0.936 39.508 38.487 0.142 0.000 1.405 176 N HN 0.384 nan 8.380 nan 0.000 0.490 177 Y N 1.264 121.553 120.300 -0.019 0.000 2.970 177 Y HA -0.268 4.282 4.550 -0.000 0.000 0.164 177 Y C 0.801 176.685 175.900 -0.027 0.000 1.661 177 Y CA 0.574 58.662 58.100 -0.021 0.000 0.895 177 Y CB -0.872 37.580 38.460 -0.013 0.000 1.437 177 Y HN 0.665 nan 8.280 nan 0.000 0.371 178 K N -0.146 120.277 120.400 0.038 0.000 2.631 178 K HA 0.310 4.630 4.320 -0.000 0.000 0.200 178 K C 1.132 177.713 176.600 -0.032 0.000 1.481 178 K CA 0.406 56.700 56.287 0.012 0.000 1.087 178 K CB 0.372 32.873 32.500 0.001 0.000 1.502 178 K HN 0.233 nan 8.250 nan 0.000 0.560 179 I N 1.016 121.536 120.570 -0.083 0.000 2.336 179 I HA 0.096 4.266 4.170 -0.000 0.000 0.111 179 I C 0.481 176.526 176.117 -0.120 0.000 1.419 179 I CA 0.257 61.477 61.300 -0.134 0.000 1.013 179 I CB -0.970 36.892 38.000 -0.230 0.000 1.528 179 I HN 0.216 nan 8.210 nan 0.000 0.849 180 L N 0.115 121.229 121.223 -0.182 0.000 3.067 180 L HA 0.322 4.662 4.340 -0.000 0.000 0.252 180 L C -2.471 174.298 176.870 -0.169 0.000 0.984 180 L CA -0.581 54.188 54.840 -0.119 0.000 1.032 180 L CB 1.682 43.705 42.059 -0.061 0.000 1.505 180 L HN 0.828 nan 8.230 nan 0.000 0.408 181 D N 1.390 121.782 120.400 -0.013 0.000 2.721 181 D HA 0.323 4.963 4.640 -0.000 0.000 0.221 181 D C 0.192 176.650 176.300 0.263 0.000 1.208 181 D CA -0.172 53.904 54.000 0.127 0.000 0.755 181 D CB 1.696 42.628 40.800 0.220 0.000 1.732 181 D HN 0.821 nan 8.370 nan 0.000 0.490 182 R N 2.245 122.981 120.500 0.394 0.000 3.536 182 R HA -0.348 3.992 4.340 -0.000 0.000 0.556 182 R C 0.197 176.590 176.300 0.156 0.000 0.246 182 R CA 2.767 59.028 56.100 0.269 0.000 1.276 182 R CB -1.641 28.811 30.300 0.254 0.000 0.726 182 R HN 0.720 nan 8.270 nan 0.000 0.489 183 E N 1.889 122.166 120.200 0.127 0.000 2.379 183 E HA 0.073 4.423 4.350 -0.000 0.000 0.209 183 E C -0.659 175.986 176.600 0.076 0.000 1.284 183 E CA 0.499 56.948 56.400 0.082 0.000 1.333 183 E CB -0.822 28.915 29.700 0.062 0.000 1.307 183 E HN 0.468 nan 8.360 nan 0.000 0.441 184 N N 1.964 120.715 118.700 0.085 0.000 2.556 184 N HA -0.220 4.520 4.740 -0.000 0.000 0.288 184 N C -1.140 174.411 175.510 0.068 0.000 1.226 184 N CA 0.656 53.746 53.050 0.067 0.000 0.719 184 N CB -0.466 38.051 38.487 0.049 0.000 0.923 184 N HN 0.240 nan 8.380 nan 0.000 0.544 185 R N 1.594 122.142 120.500 0.080 0.000 2.576 185 R HA 0.255 4.595 4.340 -0.000 0.000 0.283 185 R C -0.285 176.055 176.300 0.066 0.000 1.493 185 R CA -0.822 55.328 56.100 0.083 0.000 1.170 185 R CB 1.089 31.448 30.300 0.099 0.000 1.189 185 R HN 0.256 nan 8.270 nan 0.000 0.542 186 R N 1.916 122.460 120.500 0.073 0.000 2.587 186 R HA -0.027 4.313 4.340 -0.000 0.000 0.268 186 R C 0.117 176.361 176.300 -0.094 0.000 0.978 186 R CA 0.702 56.821 56.100 0.032 0.000 1.097 186 R CB 0.387 30.813 30.300 0.209 0.000 0.917 186 R HN 0.454 nan 8.270 nan 0.000 0.414 187 I N 2.663 123.116 120.570 -0.195 0.000 2.306 187 I HA 0.067 4.237 4.170 -0.000 0.000 0.288 187 I C 0.583 176.479 176.117 -0.367 0.000 1.036 187 I CA -0.386 60.774 61.300 -0.233 0.000 1.221 187 I CB 1.169 38.988 38.000 -0.301 0.000 1.385 187 I HN 0.629 nan 8.210 nan 0.000 0.472 188 S N 7.043 122.401 115.700 -0.570 0.000 2.585 188 S HA 0.650 5.120 4.470 -0.000 0.000 0.273 188 S C -0.364 174.069 174.600 -0.279 0.000 1.339 188 S CA -0.510 57.275 58.200 -0.692 0.000 1.028 188 S CB 1.446 64.091 63.200 -0.925 0.000 0.906 188 S HN 0.487 nan 8.310 nan 0.000 0.528 189 I N 1.517 121.972 120.570 -0.191 0.000 2.534 189 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 189 I C -0.946 175.124 176.117 -0.078 0.000 1.077 189 I CA -0.619 60.611 61.300 -0.118 0.000 1.051 189 I CB 1.731 39.672 38.000 -0.098 0.000 1.234 189 I HN 0.590 nan 8.210 nan 0.000 0.425 190 I N 6.570 127.088 120.570 -0.086 0.000 2.433 190 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 190 I C -0.843 175.228 176.117 -0.075 0.000 1.001 190 I CA -0.702 60.565 61.300 -0.055 0.000 1.119 190 I CB 2.085 40.059 38.000 -0.043 0.000 1.289 190 I HN 0.312 nan 8.210 nan 0.000 0.438 191 I N 5.539 126.096 120.570 -0.021 0.000 2.562 191 I HA 0.440 4.610 4.170 -0.000 0.000 0.301 191 I C -0.028 176.129 176.117 0.066 0.000 1.003 191 I CA -0.094 61.221 61.300 0.025 0.000 1.127 191 I CB 1.446 39.509 38.000 0.106 0.000 1.304 191 I HN 0.540 nan 8.210 nan 0.000 0.446 192 N N 1.189 119.923 118.700 0.056 0.000 3.100 192 N HA 0.716 5.456 4.740 -0.000 0.000 0.309 192 N C -1.227 174.212 175.510 -0.118 0.000 1.404 192 N CA -0.733 52.313 53.050 -0.007 0.000 0.727 192 N CB 0.643 39.113 38.487 -0.028 0.000 1.627 192 N HN 0.553 nan 8.380 nan 0.000 0.464 193 S N -1.383 114.234 115.700 -0.138 0.000 2.627 193 S HA 0.621 5.091 4.470 -0.000 0.000 0.307 193 S C -1.483 173.100 174.600 -0.029 0.000 1.052 193 S CA -0.692 57.337 58.200 -0.284 0.000 0.877 193 S CB 0.936 63.816 63.200 -0.534 0.000 1.073 193 S HN 0.439 nan 8.310 nan 0.000 0.449 194 S N 0.627 116.398 115.700 0.118 0.000 3.127 194 S HA 0.957 5.427 4.470 -0.000 0.000 0.314 194 S C -0.701 173.978 174.600 0.133 0.000 1.238 194 S CA -0.191 58.104 58.200 0.158 0.000 1.074 194 S CB 0.818 64.189 63.200 0.286 0.000 1.417 194 S HN 1.144 nan 8.310 nan 0.000 0.597 195 A N 0.552 123.390 122.820 0.030 0.000 2.464 195 A HA 0.952 5.272 4.320 -0.000 0.000 0.268 195 A C -3.001 174.336 177.584 -0.413 0.000 1.244 195 A CA -1.773 50.116 52.037 -0.245 0.000 0.871 195 A CB -0.413 18.458 19.000 -0.215 0.000 1.400 195 A HN 0.465 nan 8.150 nan 0.000 0.455 196 P HA 0.371 nan 4.420 nan 0.000 0.272 196 P C -2.396 174.753 177.300 -0.253 0.000 1.230 196 P CA -0.599 62.136 63.100 -0.609 0.000 0.788 196 P CB -0.288 31.069 31.700 -0.571 0.000 0.949 197 P HA 0.075 nan 4.420 nan 0.000 0.273 197 P C -0.646 176.672 177.300 0.029 0.000 1.250 197 P CA 0.108 63.154 63.100 -0.090 0.000 0.793 197 P CB 0.114 31.740 31.700 -0.123 0.000 1.011 198 H N -2.501 116.539 119.070 -0.050 0.000 2.827 198 H HA -0.160 4.396 4.556 -0.000 0.000 0.330 198 H C 0.356 175.659 175.328 -0.042 0.000 1.236 198 H CA 0.507 56.532 56.048 -0.038 0.000 1.165 198 H CB -0.947 28.794 29.762 -0.034 0.000 1.532 198 H HN 0.419 nan 8.280 nan 0.000 0.434 199 T N -0.994 113.595 114.554 0.059 0.000 1.796 199 T HA 0.523 4.873 4.350 -0.000 0.000 0.177 199 T C -0.559 174.146 174.700 0.008 0.000 0.689 199 T CA -0.283 61.822 62.100 0.010 0.000 1.180 199 T CB 1.123 69.983 68.868 -0.014 0.000 3.041 199 T HN 0.142 nan 8.240 nan 0.000 0.426 200 I N 3.252 123.829 120.570 0.012 0.000 2.433 200 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 200 I C 0.485 176.622 176.117 0.033 0.000 1.001 200 I CA -0.526 60.783 61.300 0.015 0.000 1.119 200 I CB 1.568 39.572 38.000 0.007 0.000 1.289 200 I HN 0.748 nan 8.210 nan 0.000 0.438 201 L N 3.522 124.765 121.223 0.034 0.000 2.803 201 L HA 0.450 4.790 4.340 -0.000 0.000 0.246 201 L C 1.243 178.131 176.870 0.030 0.000 1.100 201 L CA 0.608 55.475 54.840 0.046 0.000 0.919 201 L CB -0.380 41.715 42.059 0.060 0.000 1.285 201 L HN 0.395 nan 8.230 nan 0.000 0.522 202 N N 1.441 120.153 118.700 0.019 0.000 2.118 202 N HA -0.341 4.399 4.740 -0.000 0.000 0.156 202 N C 0.586 176.100 175.510 0.008 0.000 0.655 202 N CA 2.148 55.204 53.050 0.010 0.000 0.880 202 N CB -0.765 37.725 38.487 0.006 0.000 0.923 202 N HN 0.688 nan 8.380 nan 0.000 1.180 203 E N 0.754 120.960 120.200 0.011 0.000 2.585 203 E HA 0.020 4.370 4.350 -0.000 0.000 0.252 203 E C -0.297 176.306 176.600 0.006 0.000 0.981 203 E CA 0.016 56.420 56.400 0.006 0.000 0.943 203 E CB 0.156 29.861 29.700 0.009 0.000 0.923 203 E HN 0.160 nan 8.360 nan 0.000 0.486 204 L N 4.686 125.908 121.223 -0.002 0.000 2.693 204 L HA -0.162 4.178 4.340 -0.000 0.000 0.292 204 L C 1.129 177.996 176.870 -0.006 0.000 1.243 204 L CA 0.778 55.614 54.840 -0.005 0.000 0.903 204 L CB 0.024 42.076 42.059 -0.012 0.000 1.160 204 L HN 0.562 nan 8.230 nan 0.000 0.496 205 K N 4.572 124.969 120.400 -0.005 0.000 2.187 205 K HA 0.072 4.392 4.320 -0.000 0.000 0.247 205 K C -1.493 175.090 176.600 -0.029 0.000 1.019 205 K CA -1.286 54.994 56.287 -0.010 0.000 0.893 205 K CB 0.215 32.713 32.500 -0.004 0.000 1.025 205 K HN 0.293 nan 8.250 nan 0.000 0.500 206 P HA -0.190 nan 4.420 nan 0.000 0.214 206 P C 0.498 177.761 177.300 -0.063 0.000 1.163 206 P CA 1.471 64.531 63.100 -0.066 0.000 0.883 206 P CB 0.183 31.823 31.700 -0.100 0.000 0.788 207 E N -0.008 120.153 120.200 -0.064 0.000 2.026 207 E HA -0.273 4.077 4.350 -0.000 0.000 0.206 207 E C 2.200 178.778 176.600 -0.037 0.000 1.028 207 E CA 1.497 57.865 56.400 -0.054 0.000 0.845 207 E CB -0.894 28.779 29.700 -0.045 0.000 0.772 207 E HN 0.343 nan 8.360 nan 0.000 0.462 208 Q N 0.518 120.301 119.800 -0.027 0.000 2.065 208 Q HA -0.262 4.078 4.340 -0.000 0.000 0.213 208 Q C 2.467 178.454 176.000 -0.022 0.000 1.012 208 Q CA 2.192 57.983 55.803 -0.020 0.000 0.876 208 Q CB -0.748 27.982 28.738 -0.014 0.000 0.954 208 Q HN 0.173 nan 8.270 nan 0.000 0.413 209 V N 1.374 121.273 119.914 -0.025 0.000 2.278 209 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 209 V C 2.336 178.415 176.094 -0.025 0.000 1.062 209 V CA 2.086 64.371 62.300 -0.025 0.000 1.038 209 V CB -0.648 31.157 31.823 -0.029 0.000 0.646 209 V HN 0.354 nan 8.190 nan 0.000 0.447 210 E N -0.152 120.031 120.200 -0.029 0.000 2.005 210 E HA -0.284 4.066 4.350 -0.000 0.000 0.198 210 E C 2.269 178.857 176.600 -0.020 0.000 1.010 210 E CA 1.838 58.222 56.400 -0.026 0.000 0.825 210 E CB -0.576 29.104 29.700 -0.033 0.000 0.769 210 E HN 0.660 nan 8.360 nan 0.000 0.456 211 Q N 0.827 120.615 119.800 -0.019 0.000 2.290 211 Q HA -0.204 4.136 4.340 -0.000 0.000 0.211 211 Q C 2.012 178.005 176.000 -0.012 0.000 0.991 211 Q CA 1.437 57.232 55.803 -0.014 0.000 0.893 211 Q CB -0.403 28.327 28.738 -0.013 0.000 0.913 211 Q HN 0.247 nan 8.270 nan 0.000 0.428 212 L N 0.288 121.502 121.223 -0.015 0.000 2.034 212 L HA 0.017 4.357 4.340 -0.000 0.000 0.203 212 L C 2.199 179.061 176.870 -0.013 0.000 1.074 212 L CA 2.227 57.059 54.840 -0.014 0.000 0.748 212 L CB -0.866 41.183 42.059 -0.017 0.000 0.905 212 L HN 0.244 nan 8.230 nan 0.000 0.439 213 K N -0.750 119.641 120.400 -0.016 0.000 2.228 213 K HA -0.253 4.067 4.320 -0.000 0.000 0.205 213 K C 2.044 178.639 176.600 -0.008 0.000 1.045 213 K CA 1.892 58.169 56.287 -0.016 0.000 0.931 213 K CB -0.253 32.236 32.500 -0.019 0.000 0.727 213 K HN 0.327 nan 8.250 nan 0.000 0.458 214 L N 1.491 122.711 121.223 -0.006 0.000 1.961 214 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 214 L C 2.001 178.874 176.870 0.005 0.000 1.075 214 L CA 1.572 56.412 54.840 0.001 0.000 0.749 214 L CB -0.542 41.516 42.059 -0.002 0.000 0.890 214 L HN 0.200 nan 8.230 nan 0.000 0.433 215 I N -0.728 119.842 120.570 0.001 0.000 2.367 215 I HA -0.377 3.793 4.170 -0.000 0.000 0.256 215 I C 2.464 178.585 176.117 0.007 0.000 1.132 215 I CA 1.787 63.088 61.300 0.001 0.000 1.397 215 I CB -0.379 37.618 38.000 -0.004 0.000 1.074 215 I HN 0.449 nan 8.210 nan 0.000 0.435 216 M N -0.623 118.980 119.600 0.006 0.000 2.558 216 M HA -0.103 4.377 4.480 -0.000 0.000 0.255 216 M C 2.200 178.522 176.300 0.036 0.000 1.113 216 M CA 0.853 56.160 55.300 0.011 0.000 1.097 216 M CB 0.129 32.725 32.600 -0.007 0.000 1.426 216 M HN 0.167 nan 8.290 nan 0.000 0.488 217 S N 0.520 116.243 115.700 0.037 0.000 2.356 217 S HA -0.112 4.358 4.470 -0.000 0.000 0.219 217 S C 1.845 176.490 174.600 0.075 0.000 1.036 217 S CA 1.212 59.453 58.200 0.067 0.000 0.965 217 S CB -0.119 63.107 63.200 0.044 0.000 0.864 217 S HN 0.518 nan 8.310 nan 0.000 0.471 218 K N 0.516 120.940 120.400 0.039 0.000 2.127 218 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 218 K C 2.147 178.761 176.600 0.023 0.000 1.047 218 K CA 1.506 57.806 56.287 0.023 0.000 0.927 218 K CB -0.116 32.389 32.500 0.009 0.000 0.716 218 K HN 0.310 nan 8.250 nan 0.000 0.450 219 R N -1.004 119.519 120.500 0.039 0.000 2.236 219 R HA -0.070 4.270 4.340 -0.000 0.000 0.208 219 R C 0.326 176.671 176.300 0.076 0.000 1.036 219 R CA 0.156 56.279 56.100 0.037 0.000 1.001 219 R CB -0.129 30.189 30.300 0.030 0.000 0.896 219 R HN 0.163 nan 8.270 nan 0.000 0.464 220 Y N 2.417 122.704 120.300 -0.023 0.000 2.402 220 Y HA 0.048 4.598 4.550 -0.000 0.000 0.333 220 Y C -0.071 175.817 175.900 -0.020 0.000 1.076 220 Y CA -1.353 56.734 58.100 -0.021 0.000 1.299 220 Y CB 0.315 38.764 38.460 -0.017 0.000 1.197 220 Y HN -0.065 nan 8.280 nan 0.000 0.517 221 D N 3.667 123.724 120.400 -0.572 0.000 2.210 221 D HA 0.184 4.824 4.640 -0.000 0.000 0.249 221 D C 0.848 176.626 176.300 -0.870 0.000 1.062 221 D CA 0.327 53.997 54.000 -0.550 0.000 0.891 221 D CB 1.907 42.547 40.800 -0.266 0.000 1.186 221 D HN 0.917 nan 8.370 nan 0.000 0.432 222 G N 2.080 110.567 108.800 -0.522 0.000 2.404 222 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 222 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 222 G C 0.455 175.228 174.900 -0.211 0.000 1.174 222 G CA 0.270 45.149 45.100 -0.369 0.000 0.780 222 G HN 0.451 nan 8.290 nan 0.000 0.537 223 S N 0.254 115.859 115.700 -0.158 0.000 2.474 223 S HA 0.546 5.016 4.470 -0.000 0.000 0.320 223 S C 0.249 174.803 174.600 -0.076 0.000 1.067 223 S CA -0.309 57.840 58.200 -0.085 0.000 1.127 223 S CB 1.381 64.545 63.200 -0.061 0.000 0.971 223 S HN 0.547 nan 8.310 nan 0.000 0.472 224 Q N 1.717 121.491 119.800 -0.044 0.000 7.819 224 Q HA -0.159 4.180 4.340 -0.000 0.000 0.363 224 Q C -1.182 174.832 176.000 0.023 0.000 0.943 224 Q CA 0.165 55.957 55.803 -0.018 0.000 0.559 224 Q CB -0.661 28.054 28.738 -0.038 0.000 0.194 224 Q HN 0.733 nan 8.270 nan 0.000 0.911 225 Q N -1.098 118.721 119.800 0.032 0.000 2.397 225 Q HA -0.189 4.151 4.340 -0.000 0.000 0.339 225 Q C -0.213 175.902 176.000 0.192 0.000 1.314 225 Q CA 0.857 56.825 55.803 0.274 0.000 0.927 225 Q CB -1.002 27.886 28.738 0.250 0.000 1.037 225 Q HN 0.536 nan 8.270 nan 0.000 0.305 226 A N 2.848 125.777 122.820 0.181 0.000 2.390 226 A HA 0.300 4.620 4.320 -0.000 0.000 0.225 226 A C 0.524 178.180 177.584 0.121 0.000 1.232 226 A CA 0.108 52.204 52.037 0.099 0.000 0.964 226 A CB 0.608 19.607 19.000 -0.003 0.000 1.064 226 A HN 0.722 nan 8.150 nan 0.000 0.525 227 L N 1.850 123.226 121.223 0.254 0.000 4.334 227 L HA -0.195 4.145 4.340 -0.000 0.000 0.541 227 L C -0.753 176.146 176.870 0.049 0.000 0.922 227 L CA 0.566 55.493 54.840 0.145 0.000 0.656 227 L CB -0.226 41.877 42.059 0.072 0.000 0.770 227 L HN 0.447 nan 8.230 nan 0.000 1.020 228 D N 5.697 126.112 120.400 0.025 0.000 2.412 228 D HA 0.217 4.857 4.640 -0.000 0.000 0.224 228 D C 0.530 176.820 176.300 -0.017 0.000 1.093 228 D CA -0.387 53.605 54.000 -0.015 0.000 0.850 228 D CB 0.933 41.712 40.800 -0.035 0.000 1.046 228 D HN 0.560 nan 8.370 nan 0.000 0.507 229 L N 2.983 124.193 121.223 -0.022 0.000 2.653 229 L HA 0.182 4.522 4.340 -0.000 0.000 0.231 229 L C 1.292 178.144 176.870 -0.030 0.000 1.153 229 L CA -0.394 54.433 54.840 -0.022 0.000 0.933 229 L CB -0.217 41.830 42.059 -0.020 0.000 1.175 229 L HN 0.252 nan 8.230 nan 0.000 0.473 230 K N 1.815 122.190 120.400 -0.042 0.000 2.473 230 K HA 0.025 4.345 4.320 -0.000 0.000 0.277 230 K C 0.999 177.576 176.600 -0.038 0.000 1.052 230 K CA 0.920 57.178 56.287 -0.049 0.000 1.114 230 K CB 0.091 32.548 32.500 -0.071 0.000 0.869 230 K HN 0.304 nan 8.250 nan 0.000 0.481 231 G N 4.388 113.169 108.800 -0.032 0.000 2.350 231 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.298 231 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.298 231 G C 0.108 174.995 174.900 -0.022 0.000 1.037 231 G CA 0.190 45.276 45.100 -0.025 0.000 1.074 231 G HN 0.724 nan 8.290 nan 0.000 0.511 232 L N -0.615 120.595 121.223 -0.023 0.000 3.053 232 L HA 0.349 4.689 4.340 -0.000 0.000 0.244 232 L C 1.560 178.419 176.870 -0.019 0.000 1.430 232 L CA 0.591 55.419 54.840 -0.020 0.000 1.143 232 L CB -0.299 41.747 42.059 -0.022 0.000 1.539 232 L HN 0.593 nan 8.230 nan 0.000 0.442 233 R N -1.543 118.947 120.500 -0.017 0.000 5.678 233 R HA 0.034 4.374 4.340 -0.000 0.000 0.074 233 R C 0.670 176.963 176.300 -0.012 0.000 0.778 233 R CA 0.479 56.570 56.100 -0.014 0.000 1.020 233 R CB -0.013 30.278 30.300 -0.014 0.000 1.209 233 R HN 0.363 nan 8.270 nan 0.000 0.390 234 S N 2.637 118.330 115.700 -0.011 0.000 3.806 234 S HA 0.131 4.601 4.470 -0.000 0.000 0.218 234 S C -1.114 173.479 174.600 -0.011 0.000 1.146 234 S CA 0.171 58.366 58.200 -0.009 0.000 1.030 234 S CB -0.771 62.425 63.200 -0.008 0.000 1.617 234 S HN 0.175 nan 8.310 nan 0.000 0.487 235 D N 2.377 122.771 120.400 -0.010 0.000 2.934 235 D HA 0.325 4.965 4.640 -0.000 0.000 0.230 235 D C -1.923 174.371 176.300 -0.009 0.000 1.204 235 D CA -1.602 52.391 54.000 -0.011 0.000 0.873 235 D CB 1.674 42.466 40.800 -0.013 0.000 1.645 235 D HN 0.039 nan 8.370 nan 0.000 0.502 236 P HA -0.231 nan 4.420 nan 0.000 0.218 236 P C 0.440 177.736 177.300 -0.007 0.000 1.146 236 P CA 1.297 64.393 63.100 -0.007 0.000 0.813 236 P CB 0.604 32.300 31.700 -0.007 0.000 0.778 237 D N -0.344 120.051 120.400 -0.008 0.000 2.106 237 D HA -0.043 4.597 4.640 -0.000 0.000 0.203 237 D C 2.156 178.452 176.300 -0.007 0.000 0.977 237 D CA 0.768 54.764 54.000 -0.007 0.000 0.844 237 D CB -0.380 40.415 40.800 -0.008 0.000 1.002 237 D HN 0.023 nan 8.370 nan 0.000 0.461 238 L N 0.011 121.229 121.223 -0.008 0.000 2.217 238 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 238 L C 2.247 179.113 176.870 -0.007 0.000 1.107 238 L CA 0.317 55.153 54.840 -0.008 0.000 0.783 238 L CB -0.262 41.792 42.059 -0.009 0.000 0.919 238 L HN 0.044 nan 8.230 nan 0.000 0.442 239 V N 0.368 120.278 119.914 -0.006 0.000 2.970 239 V HA -0.133 3.987 4.120 -0.000 0.000 0.260 239 V C 2.665 178.757 176.094 -0.004 0.000 1.100 239 V CA 1.428 63.724 62.300 -0.005 0.000 1.122 239 V CB -0.524 31.296 31.823 -0.005 0.000 0.721 239 V HN 0.439 nan 8.190 nan 0.000 0.483 240 A N 0.738 123.555 122.820 -0.004 0.000 1.970 240 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 240 A C 2.260 179.843 177.584 -0.002 0.000 1.170 240 A CA 1.260 53.296 52.037 -0.002 0.000 0.645 240 A CB -0.404 18.594 19.000 -0.003 0.000 0.816 240 A HN 0.694 nan 8.150 nan 0.000 0.447 241 Q N -0.626 119.172 119.800 -0.002 0.000 2.248 241 Q HA -0.287 4.053 4.340 -0.000 0.000 0.208 241 Q C 1.185 177.185 176.000 -0.000 0.000 0.984 241 Q CA 2.025 57.827 55.803 -0.002 0.000 0.875 241 Q CB -0.530 28.206 28.738 -0.003 0.000 0.910 241 Q HN 0.578 nan 8.270 nan 0.000 0.433 242 N N -0.054 118.646 118.700 -0.001 0.000 2.292 242 N HA -0.217 4.523 4.740 -0.000 0.000 0.219 242 N C -0.585 174.926 175.510 0.001 0.000 1.011 242 N CA 2.003 55.053 53.050 0.001 0.000 2.776 242 N CB -1.436 37.053 38.487 0.002 0.000 0.819 242 N HN 0.577 nan 8.380 nan 0.000 0.457 243 I N 0.629 121.199 120.570 0.001 0.000 2.337 243 I HA 0.423 4.593 4.170 -0.000 0.000 0.285 243 I C -0.361 175.755 176.117 -0.003 0.000 1.041 243 I CA -0.832 60.468 61.300 0.000 0.000 1.199 243 I CB 0.959 38.961 38.000 0.003 0.000 1.370 243 I HN 0.189 nan 8.210 nan 0.000 0.470 244 D N 4.867 125.264 120.400 -0.004 0.000 2.650 244 D HA 0.636 5.276 4.640 -0.000 0.000 0.255 244 D C -0.755 175.539 176.300 -0.010 0.000 1.135 244 D CA -0.831 53.165 54.000 -0.007 0.000 1.099 244 D CB 2.068 42.863 40.800 -0.009 0.000 1.273 244 D HN 0.245 nan 8.370 nan 0.000 0.628 245 V N -0.403 119.503 119.914 -0.013 0.000 2.864 245 V HA 0.533 4.653 4.120 -0.000 0.000 0.314 245 V C -0.550 175.531 176.094 -0.023 0.000 1.073 245 V CA -0.885 61.405 62.300 -0.017 0.000 0.956 245 V CB 1.962 33.775 31.823 -0.018 0.000 1.023 245 V HN 0.720 nan 8.190 nan 0.000 0.435 246 V N 5.370 125.268 119.914 -0.028 0.000 2.154 246 V HA 0.392 4.512 4.120 -0.000 0.000 0.265 246 V C 1.209 177.272 176.094 -0.050 0.000 1.293 246 V CA 0.210 62.487 62.300 -0.039 0.000 1.205 246 V CB 0.026 31.825 31.823 -0.041 0.000 1.306 246 V HN 0.905 nan 8.190 nan 0.000 0.479 247 L N 2.775 123.971 121.223 -0.045 0.000 2.386 247 L HA -0.253 4.087 4.340 -0.000 0.000 0.220 247 L C 2.305 179.134 176.870 -0.067 0.000 1.115 247 L CA 2.524 57.335 54.840 -0.048 0.000 0.780 247 L CB -0.027 42.008 42.059 -0.039 0.000 0.902 247 L HN 0.920 nan 8.230 nan 0.000 0.442 248 N N -0.416 118.227 118.700 -0.096 0.000 2.415 248 N HA -0.136 4.604 4.740 -0.000 0.000 0.176 248 N C 1.020 176.426 175.510 -0.174 0.000 1.042 248 N CA 0.144 53.101 53.050 -0.155 0.000 0.902 248 N CB -0.122 38.231 38.487 -0.223 0.000 0.986 248 N HN 0.266 nan 8.380 nan 0.000 0.447 249 R N 0.913 121.339 120.500 -0.123 0.000 2.442 249 R HA 0.141 4.481 4.340 -0.000 0.000 0.291 249 R C 1.396 177.658 176.300 -0.063 0.000 1.069 249 R CA -0.467 55.575 56.100 -0.097 0.000 1.022 249 R CB 0.645 30.908 30.300 -0.063 0.000 0.976 249 R HN 0.195 nan 8.270 nan 0.000 0.443 250 R N 2.183 122.655 120.500 -0.047 0.000 2.206 250 R HA -0.314 4.026 4.340 -0.000 0.000 0.240 250 R C 1.885 178.174 176.300 -0.019 0.000 1.117 250 R CA 3.046 59.132 56.100 -0.023 0.000 0.915 250 R CB -0.623 29.675 30.300 -0.004 0.000 0.888 250 R HN 0.876 nan 8.270 nan 0.000 0.432 251 S N -0.677 115.014 115.700 -0.015 0.000 2.402 251 S HA -0.215 4.255 4.470 -0.000 0.000 0.233 251 S C 2.075 176.666 174.600 -0.016 0.000 1.030 251 S CA 1.690 59.883 58.200 -0.012 0.000 1.003 251 S CB -0.584 62.611 63.200 -0.007 0.000 0.813 251 S HN 0.519 nan 8.310 nan 0.000 0.477 252 S N 1.828 117.514 115.700 -0.023 0.000 2.325 252 S HA -0.076 4.393 4.470 -0.000 0.000 0.213 252 S C 1.920 176.505 174.600 -0.025 0.000 1.031 252 S CA 1.453 59.639 58.200 -0.025 0.000 0.984 252 S CB -0.640 62.541 63.200 -0.031 0.000 0.939 252 S HN 0.583 nan 8.310 nan 0.000 0.438 253 M N 1.921 121.503 119.600 -0.030 0.000 2.514 253 M HA -0.013 4.467 4.480 -0.000 0.000 0.259 253 M C 1.485 177.773 176.300 -0.020 0.000 1.073 253 M CA 1.339 56.623 55.300 -0.027 0.000 1.049 253 M CB -0.733 31.849 32.600 -0.030 0.000 1.392 253 M HN 0.396 nan 8.290 nan 0.000 0.466 254 A N 0.067 122.876 122.820 -0.018 0.000 1.825 254 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 254 A C 2.410 179.984 177.584 -0.016 0.000 1.206 254 A CA 2.102 54.131 52.037 -0.014 0.000 0.609 254 A CB -1.609 17.384 19.000 -0.012 0.000 0.851 254 A HN 0.663 nan 8.150 nan 0.000 0.445 255 A N -0.801 122.008 122.820 -0.018 0.000 1.849 255 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 255 A C 2.198 179.769 177.584 -0.023 0.000 1.202 255 A CA 2.846 54.871 52.037 -0.020 0.000 0.629 255 A CB -1.819 17.168 19.000 -0.020 0.000 0.834 255 A HN 0.551 nan 8.150 nan 0.000 0.447 256 T N 0.045 114.585 114.554 -0.023 0.000 2.858 256 T HA -0.231 4.119 4.350 -0.000 0.000 0.263 256 T C 1.518 176.202 174.700 -0.027 0.000 1.072 256 T CA 1.815 63.900 62.100 -0.025 0.000 1.141 256 T CB -0.465 68.388 68.868 -0.024 0.000 0.821 256 T HN 0.398 nan 8.240 nan 0.000 0.517 257 L N -0.786 120.423 121.223 -0.024 0.000 2.347 257 L HA 0.245 4.585 4.340 -0.000 0.000 0.196 257 L C 2.687 179.540 176.870 -0.028 0.000 1.072 257 L CA 0.262 55.088 54.840 -0.024 0.000 0.817 257 L CB -0.400 41.649 42.059 -0.015 0.000 1.029 257 L HN -0.013 nan 8.230 nan 0.000 0.478 258 R N 1.167 121.652 120.500 -0.024 0.000 2.133 258 R HA -0.252 4.088 4.340 -0.000 0.000 0.245 258 R C 2.222 178.501 176.300 -0.035 0.000 1.137 258 R CA 2.196 58.281 56.100 -0.026 0.000 0.947 258 R CB -0.521 29.766 30.300 -0.022 0.000 0.865 258 R HN 0.245 nan 8.270 nan 0.000 0.437 259 I N 0.647 121.194 120.570 -0.038 0.000 2.068 259 I HA -0.375 3.795 4.170 -0.000 0.000 0.238 259 I C 2.400 178.475 176.117 -0.069 0.000 1.046 259 I CA 1.935 63.206 61.300 -0.049 0.000 1.306 259 I CB -0.485 37.488 38.000 -0.045 0.000 1.023 259 I HN 0.265 nan 8.210 nan 0.000 0.399 260 I N 0.297 120.824 120.570 -0.071 0.000 2.315 260 I HA -0.312 3.858 4.170 -0.000 0.000 0.251 260 I C 2.573 178.640 176.117 -0.082 0.000 1.125 260 I CA 1.458 62.702 61.300 -0.094 0.000 1.392 260 I CB -0.559 37.399 38.000 -0.071 0.000 1.065 260 I HN 0.377 nan 8.210 nan 0.000 0.424 261 E N 1.679 121.845 120.200 -0.056 0.000 2.015 261 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 261 E C 1.755 178.326 176.600 -0.048 0.000 0.991 261 E CA 1.395 57.769 56.400 -0.044 0.000 0.802 261 E CB 0.013 29.695 29.700 -0.030 0.000 0.759 261 E HN 0.629 nan 8.360 nan 0.000 0.447 262 E N -0.759 119.412 120.200 -0.047 0.000 2.359 262 E HA 0.002 4.352 4.350 -0.000 0.000 0.187 262 E C 0.361 176.927 176.600 -0.056 0.000 1.081 262 E CA 0.052 56.426 56.400 -0.043 0.000 0.929 262 E CB 0.310 29.990 29.700 -0.033 0.000 1.086 262 E HN 0.150 nan 8.360 nan 0.000 0.462 263 N N 0.464 119.113 118.700 -0.084 0.000 2.128 263 N HA 0.102 4.842 4.740 -0.000 0.000 0.276 263 N C 0.507 175.909 175.510 -0.180 0.000 1.008 263 N CA 0.307 53.291 53.050 -0.109 0.000 0.762 263 N CB 0.611 39.033 38.487 -0.108 0.000 1.811 263 N HN 0.223 nan 8.380 nan 0.000 0.722 264 I N 0.010 120.440 120.570 -0.233 0.000 2.997 264 I HA 0.410 4.580 4.170 -0.000 0.000 0.329 264 I C -2.283 173.717 176.117 -0.194 0.000 1.367 264 I CA -1.592 59.494 61.300 -0.356 0.000 0.902 264 I CB 0.986 38.611 38.000 -0.626 0.000 2.104 264 I HN -0.304 nan 8.210 nan 0.000 0.581 265 P HA -0.179 nan 4.420 nan 0.000 0.208 265 P C 1.033 178.313 177.300 -0.032 0.000 1.189 265 P CA 1.650 64.716 63.100 -0.057 0.000 0.931 265 P CB 0.214 31.892 31.700 -0.038 0.000 0.783 266 E N -0.662 119.531 120.200 -0.012 0.000 2.492 266 E HA -0.080 4.270 4.350 -0.000 0.000 0.204 266 E C 0.566 177.183 176.600 0.028 0.000 1.073 266 E CA 0.052 56.461 56.400 0.015 0.000 0.887 266 E CB -1.426 28.294 29.700 0.033 0.000 0.813 266 E HN 0.103 nan 8.360 nan 0.000 0.562 267 L N 0.236 121.464 121.223 0.007 0.000 2.749 267 L HA -0.218 4.122 4.340 -0.000 0.000 0.313 267 L C 0.486 177.382 176.870 0.043 0.000 1.251 267 L CA 1.006 55.863 54.840 0.029 0.000 0.867 267 L CB 0.428 42.473 42.059 -0.024 0.000 1.122 267 L HN 0.171 nan 8.230 nan 0.000 0.513 268 L N 2.243 123.504 121.223 0.063 0.000 2.600 268 L HA 0.262 4.602 4.340 -0.000 0.000 0.213 268 L C 0.822 177.710 176.870 0.030 0.000 1.045 268 L CA 0.515 55.380 54.840 0.042 0.000 0.863 268 L CB 0.227 42.312 42.059 0.042 0.000 1.189 268 L HN 0.761 nan 8.230 nan 0.000 0.484 269 S N -0.207 115.512 115.700 0.032 0.000 2.600 269 S HA 0.600 5.070 4.470 -0.000 0.000 0.300 269 S C -0.891 173.714 174.600 0.008 0.000 1.087 269 S CA -0.415 57.790 58.200 0.009 0.000 0.965 269 S CB 2.070 65.264 63.200 -0.010 0.000 1.089 269 S HN 0.059 nan 8.310 nan 0.000 0.496 270 L N 4.260 125.476 121.223 -0.013 0.000 2.669 270 L HA 0.461 4.801 4.340 -0.000 0.000 0.273 270 L C -0.215 176.633 176.870 -0.036 0.000 1.441 270 L CA -0.006 54.826 54.840 -0.015 0.000 0.745 270 L CB -0.010 42.044 42.059 -0.007 0.000 1.044 270 L HN 0.870 nan 8.230 nan 0.000 0.523 271 N N 1.500 120.161 118.700 -0.064 0.000 2.394 271 N HA -0.016 4.724 4.740 -0.000 0.000 0.277 271 N C 0.066 175.534 175.510 -0.070 0.000 1.346 271 N CA 0.162 53.152 53.050 -0.101 0.000 0.910 271 N CB 0.391 38.788 38.487 -0.150 0.000 1.201 271 N HN 0.604 nan 8.380 nan 0.000 0.488 272 L N 2.491 123.683 121.223 -0.053 0.000 3.062 272 L HA 0.149 4.489 4.340 -0.000 0.000 0.255 272 L C 1.115 177.967 176.870 -0.031 0.000 1.274 272 L CA -0.426 54.393 54.840 -0.034 0.000 1.047 272 L CB -0.216 41.833 42.059 -0.018 0.000 1.402 272 L HN 0.466 nan 8.230 nan 0.000 0.550 273 S N 1.434 117.103 115.700 -0.053 0.000 2.639 273 S HA -0.096 4.374 4.470 -0.000 0.000 0.252 273 S C 0.649 175.237 174.600 -0.021 0.000 1.413 273 S CA -0.251 57.924 58.200 -0.041 0.000 0.974 273 S CB 0.147 63.295 63.200 -0.088 0.000 0.899 273 S HN 0.749 nan 8.310 nan 0.000 0.562 274 N N 2.660 121.357 118.700 -0.006 0.000 1.982 274 N HA -0.240 4.500 4.740 -0.000 0.000 0.354 274 N C -0.391 175.115 175.510 -0.007 0.000 1.170 274 N CA 0.616 53.667 53.050 0.001 0.000 0.800 274 N CB -0.846 37.640 38.487 -0.002 0.000 1.027 274 N HN 0.652 nan 8.380 nan 0.000 0.549 275 N N 1.215 119.913 118.700 -0.003 0.000 2.297 275 N HA -0.023 4.717 4.740 -0.000 0.000 0.244 275 N C -0.898 174.602 175.510 -0.017 0.000 1.412 275 N CA -0.352 52.690 53.050 -0.014 0.000 0.837 275 N CB 0.298 38.773 38.487 -0.020 0.000 1.336 275 N HN 0.439 nan 8.380 nan 0.000 0.508 276 R N 0.970 121.469 120.500 -0.002 0.000 2.747 276 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 276 R C -0.609 175.674 176.300 -0.029 0.000 0.819 276 R CA 0.747 56.850 56.100 0.004 0.000 0.575 276 R CB -1.470 28.832 30.300 0.002 0.000 1.219 276 R HN 0.334 nan 8.270 nan 0.000 0.518 277 L N 1.800 123.019 121.223 -0.006 0.000 2.317 277 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 277 L C 0.907 177.827 176.870 0.083 0.000 1.024 277 L CA -0.606 54.214 54.840 -0.032 0.000 0.810 277 L CB 1.101 43.154 42.059 -0.011 0.000 1.240 277 L HN 0.332 nan 8.230 nan 0.000 0.427 278 Y N 1.041 121.351 120.300 0.017 0.000 2.550 278 Y HA 0.275 4.825 4.550 -0.000 0.000 0.275 278 Y C 0.986 176.897 175.900 0.020 0.000 1.148 278 Y CA -0.590 57.521 58.100 0.019 0.000 1.200 278 Y CB 0.043 38.513 38.460 0.017 0.000 1.299 278 Y HN 0.408 nan 8.280 nan 0.000 0.509 279 R N 2.540 123.392 120.500 0.586 0.000 4.071 279 R HA 0.291 4.630 4.340 -0.000 0.000 0.220 279 R C 0.179 176.575 176.300 0.160 0.000 1.614 279 R CA -0.181 56.141 56.100 0.370 0.000 1.505 279 R CB -0.584 29.937 30.300 0.369 0.000 1.384 279 R HN 0.503 nan 8.270 nan 0.000 0.758 280 L N 1.436 122.738 121.223 0.131 0.000 3.007 280 L HA -0.211 4.129 4.340 -0.000 0.000 0.254 280 L C 1.292 178.205 176.870 0.071 0.000 1.192 280 L CA 0.856 55.749 54.840 0.089 0.000 0.855 280 L CB -0.349 41.764 42.059 0.089 0.000 1.071 280 L HN 0.566 nan 8.230 nan 0.000 0.466 281 D N -0.531 119.911 120.400 0.069 0.000 2.394 281 D HA -0.126 4.514 4.640 -0.000 0.000 0.226 281 D C 1.400 177.724 176.300 0.039 0.000 0.990 281 D CA 0.311 54.342 54.000 0.051 0.000 0.902 281 D CB 0.311 41.141 40.800 0.050 0.000 1.038 281 D HN 0.246 nan 8.370 nan 0.000 0.499 282 D N 0.852 121.275 120.400 0.038 0.000 2.220 282 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 282 D C 1.818 178.126 176.300 0.014 0.000 1.001 282 D CA 1.156 55.168 54.000 0.019 0.000 0.875 282 D CB -0.240 40.562 40.800 0.003 0.000 0.921 282 D HN 0.513 nan 8.370 nan 0.000 0.454 283 M N -1.244 118.369 119.600 0.020 0.000 2.576 283 M HA 0.240 4.720 4.480 -0.000 0.000 0.322 283 M C 1.142 177.458 176.300 0.027 0.000 1.184 283 M CA -0.240 55.071 55.300 0.018 0.000 0.967 283 M CB 0.848 33.459 32.600 0.018 0.000 1.372 283 M HN -0.225 nan 8.290 nan 0.000 0.509 284 S N -0.427 115.290 115.700 0.028 0.000 2.493 284 S HA -0.084 4.386 4.470 -0.000 0.000 0.243 284 S C 1.472 176.085 174.600 0.022 0.000 0.991 284 S CA 1.357 59.575 58.200 0.029 0.000 0.957 284 S CB -0.774 62.440 63.200 0.024 0.000 0.756 284 S HN 0.652 nan 8.310 nan 0.000 0.521 285 S N 1.512 117.222 115.700 0.017 0.000 2.470 285 S HA 0.157 4.627 4.470 -0.000 0.000 0.225 285 S C 1.508 176.115 174.600 0.012 0.000 1.006 285 S CA 0.401 58.608 58.200 0.011 0.000 0.934 285 S CB -0.491 62.712 63.200 0.005 0.000 0.778 285 S HN 0.462 nan 8.310 nan 0.000 0.517 286 I N 2.712 123.292 120.570 0.017 0.000 2.399 286 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 286 I C 1.930 178.061 176.117 0.024 0.000 1.146 286 I CA 0.788 62.099 61.300 0.018 0.000 1.412 286 I CB -0.488 37.527 38.000 0.026 0.000 1.076 286 I HN 0.075 nan 8.210 nan 0.000 0.432 287 V N 1.105 121.037 119.914 0.030 0.000 2.282 287 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 287 V C 2.397 178.503 176.094 0.020 0.000 1.057 287 V CA 2.494 64.812 62.300 0.031 0.000 1.032 287 V CB -1.192 30.646 31.823 0.024 0.000 0.645 287 V HN 0.764 nan 8.190 nan 0.000 0.447 288 Q N -0.747 119.060 119.800 0.012 0.000 2.384 288 Q HA 0.025 4.365 4.340 -0.000 0.000 0.207 288 Q C 1.942 177.943 176.000 0.001 0.000 0.904 288 Q CA 0.606 56.412 55.803 0.006 0.000 0.933 288 Q CB -0.005 28.734 28.738 0.003 0.000 1.077 288 Q HN 0.524 nan 8.270 nan 0.000 0.522 289 K N 0.475 120.876 120.400 0.000 0.000 2.128 289 K HA 0.192 4.512 4.320 -0.000 0.000 0.202 289 K C 0.677 177.270 176.600 -0.011 0.000 1.050 289 K CA 0.832 57.114 56.287 -0.008 0.000 0.966 289 K CB 0.416 32.910 32.500 -0.010 0.000 0.759 289 K HN 0.167 nan 8.250 nan 0.000 0.454 290 A N 1.943 124.761 122.820 -0.003 0.000 3.257 290 A HA 0.279 4.598 4.320 -0.000 0.000 0.308 290 A C -2.118 175.470 177.584 0.007 0.000 1.175 290 A CA -1.232 50.802 52.037 -0.004 0.000 1.018 290 A CB 0.081 19.080 19.000 -0.002 0.000 1.088 290 A HN -0.041 nan 8.150 nan 0.000 0.567 291 P HA -0.226 nan 4.420 nan 0.000 0.219 291 P C 0.813 178.123 177.300 0.017 0.000 1.151 291 P CA 1.748 64.855 63.100 0.012 0.000 0.850 291 P CB -0.011 31.692 31.700 0.006 0.000 0.784 292 N N -1.994 116.715 118.700 0.015 0.000 2.280 292 N HA 0.047 4.787 4.740 -0.000 0.000 0.192 292 N C 0.005 175.531 175.510 0.025 0.000 1.109 292 N CA -0.552 52.510 53.050 0.021 0.000 0.855 292 N CB -0.136 38.362 38.487 0.019 0.000 0.974 292 N HN 0.015 nan 8.380 nan 0.000 0.482 293 L N 1.866 123.104 121.223 0.025 0.000 2.628 293 L HA -0.055 4.285 4.340 -0.000 0.000 0.274 293 L C 0.517 177.406 176.870 0.033 0.000 1.209 293 L CA 1.171 56.027 54.840 0.026 0.000 0.930 293 L CB 0.233 42.307 42.059 0.025 0.000 1.183 293 L HN 0.027 nan 8.230 nan 0.000 0.492 294 K N 4.893 125.309 120.400 0.027 0.000 2.554 294 K HA 0.323 4.643 4.320 -0.000 0.000 0.211 294 K C -0.944 175.665 176.600 0.014 0.000 1.226 294 K CA -0.150 56.154 56.287 0.027 0.000 1.025 294 K CB 0.848 33.367 32.500 0.031 0.000 1.021 294 K HN 0.390 nan 8.250 nan 0.000 0.600 295 I N 1.621 122.195 120.570 0.007 0.000 2.576 295 I HA 0.245 4.415 4.170 -0.000 0.000 0.279 295 I C -1.086 175.027 176.117 -0.008 0.000 1.114 295 I CA -0.183 61.121 61.300 0.006 0.000 1.076 295 I CB 1.680 39.688 38.000 0.013 0.000 1.212 295 I HN -0.064 nan 8.210 nan 0.000 0.472 296 L N 4.736 125.945 121.223 -0.023 0.000 2.331 296 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 296 L C -0.443 176.432 176.870 0.009 0.000 1.022 296 L CA -0.618 54.207 54.840 -0.026 0.000 0.812 296 L CB 1.905 43.932 42.059 -0.053 0.000 1.257 296 L HN 0.657 nan 8.230 nan 0.000 0.435 297 N N 2.904 121.602 118.700 -0.003 0.000 2.727 297 N HA 0.261 5.001 4.740 -0.000 0.000 0.252 297 N C -0.685 174.846 175.510 0.034 0.000 1.283 297 N CA -0.435 52.630 53.050 0.026 0.000 0.782 297 N CB 0.647 39.028 38.487 -0.176 0.000 1.199 297 N HN 0.466 nan 8.380 nan 0.000 0.520 298 L N 1.268 122.537 121.223 0.077 0.000 2.715 298 L HA 0.315 4.655 4.340 -0.000 0.000 0.238 298 L C 0.712 177.635 176.870 0.088 0.000 1.212 298 L CA 0.040 54.916 54.840 0.060 0.000 1.017 298 L CB -0.880 41.210 42.059 0.053 0.000 1.269 298 L HN 0.378 nan 8.230 nan 0.000 0.452 299 S N -0.044 115.734 115.700 0.130 0.000 2.614 299 S HA 0.232 4.702 4.470 -0.000 0.000 0.251 299 S C 1.785 176.436 174.600 0.085 0.000 1.388 299 S CA 0.316 58.613 58.200 0.163 0.000 0.973 299 S CB -0.030 63.308 63.200 0.230 0.000 0.926 299 S HN 0.606 nan 8.310 nan 0.000 0.580 300 G N 0.905 109.756 108.800 0.085 0.000 2.793 300 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.240 300 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.240 300 G C 0.411 175.337 174.900 0.044 0.000 1.022 300 G CA 1.459 46.591 45.100 0.054 0.000 0.711 300 G HN 0.673 nan 8.290 nan 0.000 0.578 301 N N 0.881 119.607 118.700 0.044 0.000 2.271 301 N HA 0.363 5.102 4.740 -0.000 0.000 0.242 301 N C 0.457 176.001 175.510 0.057 0.000 1.276 301 N CA 0.949 54.025 53.050 0.043 0.000 0.846 301 N CB 0.044 38.555 38.487 0.040 0.000 0.958 301 N HN 0.511 nan 8.380 nan 0.000 0.425 302 E N 0.236 120.481 120.200 0.074 0.000 2.683 302 E HA 0.249 4.599 4.350 -0.000 0.000 0.224 302 E C -0.967 175.703 176.600 0.118 0.000 1.046 302 E CA -0.078 56.379 56.400 0.095 0.000 0.811 302 E CB 0.257 30.029 29.700 0.119 0.000 1.296 302 E HN 0.273 nan 8.360 nan 0.000 0.421 303 L N 3.663 124.939 121.223 0.088 0.000 2.387 303 L HA 0.263 4.603 4.340 -0.000 0.000 0.259 303 L C 1.342 178.247 176.870 0.059 0.000 1.050 303 L CA -0.643 54.246 54.840 0.082 0.000 0.922 303 L CB 0.419 42.522 42.059 0.073 0.000 1.280 303 L HN 0.182 nan 8.230 nan 0.000 0.449 304 K N 0.616 121.047 120.400 0.051 0.000 1.986 304 K HA -0.189 4.131 4.320 -0.000 0.000 0.230 304 K C 1.044 177.672 176.600 0.046 0.000 1.048 304 K CA 1.457 57.767 56.287 0.038 0.000 1.008 304 K CB -0.200 32.308 32.500 0.013 0.000 0.737 304 K HN 0.475 nan 8.250 nan 0.000 0.447 305 S N 0.791 116.517 115.700 0.044 0.000 2.541 305 S HA 0.095 4.565 4.470 -0.000 0.000 0.283 305 S C 0.761 175.392 174.600 0.052 0.000 1.196 305 S CA -0.434 57.802 58.200 0.060 0.000 1.062 305 S CB 1.477 64.709 63.200 0.053 0.000 1.009 305 S HN 0.295 nan 8.310 nan 0.000 0.502 306 E N 3.474 123.714 120.200 0.067 0.000 2.501 306 E HA -0.159 4.191 4.350 -0.000 0.000 0.203 306 E C 0.906 177.530 176.600 0.041 0.000 1.072 306 E CA 0.723 57.129 56.400 0.009 0.000 0.885 306 E CB -0.397 29.335 29.700 0.053 0.000 0.813 306 E HN 0.676 nan 8.360 nan 0.000 0.556 307 R N 0.206 120.738 120.500 0.054 0.000 2.745 307 R HA 0.190 4.530 4.340 -0.000 0.000 0.251 307 R C 0.206 176.532 176.300 0.044 0.000 1.257 307 R CA -0.155 55.970 56.100 0.043 0.000 1.102 307 R CB 0.240 30.562 30.300 0.037 0.000 1.151 307 R HN -0.051 nan 8.270 nan 0.000 0.571 308 E N -1.461 118.764 120.200 0.041 0.000 4.048 308 E HA -0.235 4.115 4.350 -0.000 0.000 0.175 308 E C 1.611 178.250 176.600 0.064 0.000 1.124 308 E CA 1.523 57.956 56.400 0.055 0.000 2.528 308 E CB -1.595 28.146 29.700 0.068 0.000 1.693 308 E HN 0.515 nan 8.360 nan 0.000 0.505 309 L N 2.301 123.577 121.223 0.088 0.000 2.198 309 L HA -0.260 4.080 4.340 -0.000 0.000 0.218 309 L C 2.037 178.928 176.870 0.035 0.000 1.084 309 L CA 2.615 57.543 54.840 0.146 0.000 0.779 309 L CB -1.425 40.748 42.059 0.190 0.000 0.890 309 L HN 0.346 nan 8.230 nan 0.000 0.439 310 D N -0.148 120.249 120.400 -0.005 0.000 2.172 310 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 310 D C 2.012 178.291 176.300 -0.035 0.000 0.999 310 D CA 1.277 55.249 54.000 -0.046 0.000 0.856 310 D CB 0.128 40.915 40.800 -0.021 0.000 0.934 310 D HN 0.406 nan 8.370 nan 0.000 0.453 311 K N 1.212 121.618 120.400 0.011 0.000 1.995 311 K HA -0.001 4.319 4.320 -0.000 0.000 0.207 311 K C 2.355 178.979 176.600 0.041 0.000 1.041 311 K CA 0.273 56.574 56.287 0.023 0.000 0.942 311 K CB -0.969 31.554 32.500 0.040 0.000 0.731 311 K HN 0.359 nan 8.250 nan 0.000 0.439 312 I N 0.007 120.635 120.570 0.096 0.000 3.294 312 I HA -0.054 4.116 4.170 -0.000 0.000 0.287 312 I C 1.791 178.027 176.117 0.199 0.000 1.328 312 I CA 0.941 62.337 61.300 0.160 0.000 1.375 312 I CB -0.220 37.905 38.000 0.209 0.000 1.045 312 I HN 0.063 nan 8.210 nan 0.000 0.522 313 K N 2.028 122.429 120.400 0.002 0.000 2.365 313 K HA -0.020 4.300 4.320 -0.000 0.000 0.199 313 K C 1.977 178.494 176.600 -0.139 0.000 1.045 313 K CA 1.043 57.175 56.287 -0.259 0.000 0.962 313 K CB -0.245 32.073 32.500 -0.303 0.000 0.759 313 K HN 0.498 nan 8.250 nan 0.000 0.469 314 G N 1.372 110.154 108.800 -0.031 0.000 2.498 314 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.219 314 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.219 314 G C 0.478 175.395 174.900 0.028 0.000 1.119 314 G CA 0.055 45.148 45.100 -0.012 0.000 0.766 314 G HN 0.170 nan 8.290 nan 0.000 0.552 315 L N 1.069 122.349 121.223 0.095 0.000 2.477 315 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 315 L C 1.259 178.246 176.870 0.195 0.000 1.157 315 L CA -0.248 54.692 54.840 0.167 0.000 0.889 315 L CB 0.866 43.084 42.059 0.266 0.000 1.158 315 L HN 0.239 nan 8.230 nan 0.000 0.473 316 K N 4.436 124.911 120.400 0.126 0.000 3.277 316 K HA 0.161 4.481 4.320 -0.000 0.000 0.280 316 K C 0.348 177.030 176.600 0.136 0.000 1.182 316 K CA -0.313 56.042 56.287 0.114 0.000 1.219 316 K CB -0.089 32.450 32.500 0.065 0.000 1.373 316 K HN 0.460 nan 8.250 nan 0.000 0.392 317 L N 0.968 122.321 121.223 0.216 0.000 2.289 317 L HA -0.183 4.157 4.340 -0.000 0.000 0.242 317 L C 1.145 178.061 176.870 0.077 0.000 1.254 317 L CA 1.307 56.218 54.840 0.118 0.000 0.809 317 L CB 0.170 42.233 42.059 0.006 0.000 1.079 317 L HN 0.713 nan 8.230 nan 0.000 0.636 318 E N -0.766 119.443 120.200 0.016 0.000 2.323 318 E HA 0.095 4.445 4.350 -0.000 0.000 0.137 318 E C -0.825 175.783 176.600 0.012 0.000 0.839 318 E CA 0.011 56.429 56.400 0.029 0.000 1.352 318 E CB 0.358 30.081 29.700 0.038 0.000 1.443 318 E HN 0.551 nan 8.360 nan 0.000 0.585 319 E N 1.129 121.317 120.200 -0.021 0.000 2.933 319 E HA 0.127 4.477 4.350 -0.000 0.000 0.372 319 E C -2.088 174.512 176.600 0.000 0.000 1.011 319 E CA -0.319 56.087 56.400 0.011 0.000 0.704 319 E CB 0.607 30.347 29.700 0.066 0.000 1.423 319 E HN 0.111 nan 8.360 nan 0.000 0.420 320 L N 3.637 124.816 121.223 -0.073 0.000 2.344 320 L HA 0.720 5.060 4.340 -0.000 0.000 0.272 320 L C -1.539 175.352 176.870 0.034 0.000 1.035 320 L CA -0.236 54.549 54.840 -0.091 0.000 0.807 320 L CB 0.973 42.837 42.059 -0.325 0.000 1.237 320 L HN 0.556 nan 8.230 nan 0.000 0.442 321 W N 5.747 126.979 121.300 -0.114 0.000 2.516 321 W HA 0.464 5.124 4.660 -0.000 0.000 0.293 321 W C -0.006 176.480 176.519 -0.055 0.000 1.006 321 W CA -0.191 57.104 57.345 -0.082 0.000 1.483 321 W CB 1.143 30.554 29.460 -0.083 0.000 1.316 321 W HN 0.407 nan 8.180 nan 0.000 0.411 322 L N 1.522 122.793 121.223 0.081 0.000 2.556 322 L HA 0.041 4.381 4.340 -0.000 0.000 0.226 322 L C 1.347 178.263 176.870 0.075 0.000 1.089 322 L CA -0.121 54.771 54.840 0.087 0.000 0.864 322 L CB -0.339 41.767 42.059 0.079 0.000 1.067 322 L HN 0.240 nan 8.230 nan 0.000 0.477 323 D N 0.800 121.205 120.400 0.009 0.000 2.173 323 D HA -0.093 4.547 4.640 -0.000 0.000 0.233 323 D C 1.205 177.523 176.300 0.031 0.000 1.388 323 D CA 0.599 54.575 54.000 -0.040 0.000 0.903 323 D CB -0.149 40.560 40.800 -0.151 0.000 1.302 323 D HN 0.121 nan 8.370 nan 0.000 0.522 324 G N -0.367 108.440 108.800 0.012 0.000 2.421 324 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.300 324 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.300 324 G C 0.471 175.397 174.900 0.044 0.000 0.974 324 G CA 0.752 45.873 45.100 0.036 0.000 1.062 324 G HN 0.660 nan 8.290 nan 0.000 0.514 325 N N -1.288 117.435 118.700 0.037 0.000 3.189 325 N HA 0.301 5.041 4.740 -0.000 0.000 0.204 325 N C 1.498 177.033 175.510 0.043 0.000 1.231 325 N CA 0.720 53.797 53.050 0.046 0.000 1.130 325 N CB 0.841 39.359 38.487 0.052 0.000 1.393 325 N HN 0.481 nan 8.380 nan 0.000 0.540 326 S N -0.778 114.947 115.700 0.041 0.000 1.687 326 S HA -0.055 4.415 4.470 -0.000 0.000 0.152 326 S C 0.420 175.049 174.600 0.050 0.000 0.619 326 S CA 0.014 58.241 58.200 0.045 0.000 1.520 326 S CB -1.009 62.219 63.200 0.047 0.000 0.855 326 S HN 0.159 nan 8.310 nan 0.000 0.296 327 L N 2.091 123.334 121.223 0.033 0.000 2.675 327 L HA 0.586 4.926 4.340 -0.000 0.000 0.238 327 L C 1.432 178.275 176.870 -0.046 0.000 1.155 327 L CA 1.608 56.452 54.840 0.006 0.000 0.881 327 L CB -0.499 41.533 42.059 -0.045 0.000 1.008 327 L HN 0.254 nan 8.230 nan 0.000 0.443 328 S N -0.931 114.786 115.700 0.029 0.000 2.499 328 S HA -0.006 4.464 4.470 -0.000 0.000 0.225 328 S C 1.569 176.227 174.600 0.097 0.000 1.050 328 S CA 0.416 58.642 58.200 0.043 0.000 0.928 328 S CB -0.141 63.047 63.200 -0.019 0.000 0.803 328 S HN 0.569 nan 8.310 nan 0.000 0.506 329 D N 1.001 121.454 120.400 0.088 0.000 2.269 329 D HA -0.001 4.639 4.640 -0.000 0.000 0.208 329 D C 1.727 178.111 176.300 0.140 0.000 0.963 329 D CA 1.137 55.192 54.000 0.092 0.000 0.864 329 D CB -0.077 40.762 40.800 0.065 0.000 0.936 329 D HN 0.377 nan 8.370 nan 0.000 0.505 330 T N 0.014 114.690 114.554 0.203 0.000 2.668 330 T HA -0.059 4.291 4.350 -0.000 0.000 0.262 330 T C 0.528 175.433 174.700 0.342 0.000 1.045 330 T CA 0.340 62.599 62.100 0.265 0.000 1.152 330 T CB -0.347 68.734 68.868 0.355 0.000 0.864 330 T HN -0.018 nan 8.240 nan 0.000 0.419 331 F N 2.748 122.752 119.950 0.089 0.000 2.602 331 F HA 0.132 4.659 4.527 -0.000 0.000 0.367 331 F C 1.591 177.432 175.800 0.069 0.000 1.126 331 F CA -0.620 57.440 58.000 0.099 0.000 1.321 331 F CB 0.188 39.306 39.000 0.197 0.000 1.094 331 F HN 0.134 nan 8.300 nan 0.000 0.594 332 R N 1.678 122.257 120.500 0.132 0.000 2.767 332 R HA 0.300 4.640 4.340 -0.000 0.000 0.377 332 R C -1.565 174.776 176.300 0.068 0.000 1.151 332 R CA -0.373 55.773 56.100 0.077 0.000 1.046 332 R CB -0.198 30.114 30.300 0.020 0.000 1.404 332 R HN 0.675 nan 8.270 nan 0.000 0.580 333 D N 0.068 120.544 120.400 0.127 0.000 2.245 333 D HA -0.094 4.546 4.640 -0.000 0.000 0.125 333 D C -0.046 176.364 176.300 0.183 0.000 0.978 333 D CA -0.559 53.505 54.000 0.106 0.000 1.182 333 D CB 0.326 41.158 40.800 0.054 0.000 3.586 333 D HN -0.161 nan 8.370 nan 0.000 0.632 334 Q N 0.741 120.629 119.800 0.146 0.000 2.325 334 Q HA -0.188 4.152 4.340 -0.000 0.000 0.211 334 Q C 1.786 177.913 176.000 0.212 0.000 0.988 334 Q CA 1.817 57.726 55.803 0.176 0.000 0.887 334 Q CB -0.115 28.651 28.738 0.046 0.000 0.915 334 Q HN 0.654 nan 8.270 nan 0.000 0.440 335 S N 0.269 116.051 115.700 0.137 0.000 2.369 335 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 335 S C 1.992 176.674 174.600 0.137 0.000 1.043 335 S CA 2.376 60.639 58.200 0.105 0.000 1.074 335 S CB -0.274 62.961 63.200 0.059 0.000 0.962 335 S HN 0.697 nan 8.310 nan 0.000 0.433 336 T N -1.887 112.751 114.554 0.140 0.000 3.055 336 T HA 0.001 4.351 4.350 -0.000 0.000 0.265 336 T C 1.535 176.441 174.700 0.345 0.000 1.111 336 T CA 0.980 63.150 62.100 0.116 0.000 1.118 336 T CB -0.592 68.221 68.868 -0.093 0.000 0.909 336 T HN 0.533 nan 8.240 nan 0.000 0.501 337 Y N 2.174 122.725 120.300 0.417 0.000 2.060 337 Y HA -0.037 4.513 4.550 -0.000 0.000 0.276 337 Y C 2.066 178.093 175.900 0.211 0.000 1.127 337 Y CA 1.200 59.555 58.100 0.425 0.000 1.104 337 Y CB -0.501 38.061 38.460 0.171 0.000 0.983 337 Y HN 0.111 nan 8.280 nan 0.000 0.483 338 I N 0.060 120.827 120.570 0.328 0.000 2.064 338 I HA -0.505 3.665 4.170 -0.000 0.000 0.234 338 I C 2.693 178.869 176.117 0.099 0.000 1.019 338 I CA 2.246 63.659 61.300 0.187 0.000 1.301 338 I CB -1.148 36.949 38.000 0.161 0.000 1.017 338 I HN 0.414 nan 8.210 nan 0.000 0.392 339 S N 1.521 117.285 115.700 0.107 0.000 2.408 339 S HA -0.367 4.103 4.470 -0.000 0.000 0.241 339 S C 2.146 176.785 174.600 0.065 0.000 1.080 339 S CA 1.713 59.959 58.200 0.077 0.000 1.109 339 S CB -1.217 62.024 63.200 0.067 0.000 0.966 339 S HN 0.556 nan 8.310 nan 0.000 0.449 340 A N 1.374 124.247 122.820 0.088 0.000 1.902 340 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 340 A C 2.205 179.809 177.584 0.034 0.000 1.181 340 A CA 1.623 53.711 52.037 0.084 0.000 0.623 340 A CB -0.720 18.419 19.000 0.231 0.000 0.818 340 A HN 0.495 nan 8.150 nan 0.000 0.443 341 I N -0.829 119.730 120.570 -0.019 0.000 2.193 341 I HA -0.114 4.056 4.170 -0.000 0.000 0.240 341 I C 2.414 178.615 176.117 0.141 0.000 1.084 341 I CA 1.523 62.846 61.300 0.038 0.000 1.365 341 I CB -0.507 37.458 38.000 -0.059 0.000 1.064 341 I HN 0.275 nan 8.210 nan 0.000 0.410 342 R N 0.958 121.518 120.500 0.101 0.000 2.154 342 R HA -0.225 4.115 4.340 -0.000 0.000 0.248 342 R C 2.150 178.498 176.300 0.080 0.000 1.155 342 R CA 1.556 57.722 56.100 0.109 0.000 0.979 342 R CB -0.564 29.785 30.300 0.082 0.000 0.869 342 R HN 0.430 nan 8.270 nan 0.000 0.452 343 E N -0.577 119.652 120.200 0.049 0.000 2.401 343 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 343 E C 1.113 177.685 176.600 -0.047 0.000 1.023 343 E CA 0.848 57.255 56.400 0.010 0.000 0.859 343 E CB 0.183 29.889 29.700 0.010 0.000 0.780 343 E HN 0.187 nan 8.360 nan 0.000 0.523 344 R N -1.450 119.002 120.500 -0.080 0.000 2.191 344 R HA 0.154 4.494 4.340 -0.000 0.000 0.196 344 R C -0.051 175.930 176.300 -0.532 0.000 0.991 344 R CA 0.488 56.382 56.100 -0.345 0.000 1.075 344 R CB 0.577 30.587 30.300 -0.482 0.000 1.040 344 R HN -0.053 nan 8.270 nan 0.000 0.526 345 F N 0.109 120.060 119.950 0.001 0.000 2.531 345 F HA 0.408 4.935 4.527 -0.000 0.000 0.333 345 F C -1.943 173.864 175.800 0.012 0.000 1.292 345 F CA -2.572 55.432 58.000 0.007 0.000 1.184 345 F CB 1.558 40.564 39.000 0.010 0.000 1.426 345 F HN -0.157 nan 8.300 nan 0.000 0.559 346 P HA -0.226 nan 4.420 nan 0.000 0.214 346 P C 0.856 178.211 177.300 0.091 0.000 1.169 346 P CA 1.850 65.002 63.100 0.087 0.000 0.908 346 P CB 0.174 31.903 31.700 0.049 0.000 0.791 347 K N -0.765 119.688 120.400 0.088 0.000 2.699 347 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 347 K C 0.628 177.275 176.600 0.079 0.000 1.008 347 K CA -0.298 56.033 56.287 0.074 0.000 1.100 347 K CB -0.963 31.574 32.500 0.063 0.000 0.878 347 K HN 0.065 nan 8.250 nan 0.000 0.496 348 L N 0.199 121.479 121.223 0.095 0.000 2.483 348 L HA -0.091 4.249 4.340 -0.000 0.000 0.277 348 L C 0.653 177.554 176.870 0.052 0.000 1.248 348 L CA 1.054 55.940 54.840 0.075 0.000 0.825 348 L CB 0.432 42.543 42.059 0.087 0.000 1.096 348 L HN 0.157 nan 8.230 nan 0.000 0.512 349 L N 0.989 122.233 121.223 0.035 0.000 3.174 349 L HA 0.303 4.643 4.340 -0.000 0.000 0.313 349 L C -0.030 176.855 176.870 0.024 0.000 1.021 349 L CA -0.233 54.627 54.840 0.033 0.000 1.269 349 L CB 0.024 42.105 42.059 0.036 0.000 2.173 349 L HN 0.534 nan 8.230 nan 0.000 0.591 350 R N 0.660 121.166 120.500 0.011 0.000 2.854 350 R HA 0.812 5.152 4.340 -0.000 0.000 0.271 350 R C -1.690 174.558 176.300 -0.086 0.000 0.994 350 R CA -0.886 55.207 56.100 -0.011 0.000 0.945 350 R CB 2.838 33.158 30.300 0.034 0.000 1.194 350 R HN -0.129 nan 8.270 nan 0.000 0.476 351 L N 1.457 122.553 121.223 -0.212 0.000 2.614 351 L HA 0.269 4.609 4.340 -0.000 0.000 0.264 351 L C -0.889 175.487 176.870 -0.824 0.000 0.940 351 L CA 0.114 54.726 54.840 -0.380 0.000 0.903 351 L CB 1.361 43.333 42.059 -0.145 0.000 1.306 351 L HN 0.724 nan 8.230 nan 0.000 0.410 352 D N 4.127 123.650 120.400 -1.461 0.000 2.955 352 D HA -0.211 4.429 4.640 -0.000 0.000 0.226 352 D C 0.996 175.877 176.300 -2.366 0.000 1.178 352 D CA 1.724 54.420 54.000 -2.174 0.000 0.808 352 D CB -1.053 39.115 40.800 -1.053 0.000 1.099 352 D HN 1.459 nan 8.370 nan 0.000 0.421 353 G N -0.513 107.321 108.800 -1.611 0.000 2.148 353 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.203 353 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.203 353 G C -0.078 174.586 174.900 -0.393 0.000 0.993 353 G CA 0.084 44.849 45.100 -0.558 0.000 0.661 353 G HN 0.597 nan 8.290 nan 0.000 0.518 354 H N -0.017 118.931 119.070 -0.203 0.000 2.768 354 H HA 0.666 5.222 4.556 -0.000 0.000 0.371 354 H C -0.734 174.547 175.328 -0.079 0.000 1.151 354 H CA -0.953 55.025 56.048 -0.116 0.000 1.165 354 H CB 1.480 31.158 29.762 -0.140 0.000 1.722 354 H HN 0.233 nan 8.280 nan 0.000 0.543 355 E N 1.765 122.016 120.200 0.085 0.000 2.146 355 E HA 0.330 4.680 4.350 -0.000 0.000 0.282 355 E C -0.028 176.598 176.600 0.043 0.000 0.989 355 E CA -0.394 56.034 56.400 0.047 0.000 0.799 355 E CB 1.148 30.874 29.700 0.043 0.000 1.088 355 E HN 0.295 nan 8.360 nan 0.000 0.397 356 L N 4.019 125.264 121.223 0.037 0.000 2.439 356 L HA 0.445 4.785 4.340 -0.000 0.000 0.259 356 L C -1.837 175.055 176.870 0.036 0.000 1.129 356 L CA -2.256 52.608 54.840 0.040 0.000 0.803 356 L CB 0.312 42.399 42.059 0.047 0.000 1.161 356 L HN 0.325 nan 8.230 nan 0.000 0.462 357 P HA 0.088 nan 4.420 nan 0.000 0.265 357 P C -2.463 174.859 177.300 0.036 0.000 1.193 357 P CA -0.721 62.399 63.100 0.033 0.000 0.765 357 P CB -0.216 31.503 31.700 0.032 0.000 0.823 358 P HA 0.068 nan 4.420 nan 0.000 0.257 358 P C -2.214 175.110 177.300 0.040 0.000 1.189 358 P CA -0.442 62.680 63.100 0.035 0.000 0.780 358 P CB -0.732 30.986 31.700 0.031 0.000 0.772 359 P HA 0.062 nan 4.420 nan 0.000 0.266 359 P C -0.332 177.001 177.300 0.056 0.000 1.195 359 P CA 0.599 63.730 63.100 0.052 0.000 0.768 359 P CB 0.415 32.149 31.700 0.057 0.000 0.838 360 I N 0.537 121.145 120.570 0.062 0.000 3.567 360 I HA 0.812 4.982 4.170 -0.000 0.000 0.302 360 I C 0.684 176.865 176.117 0.106 0.000 1.158 360 I CA -0.884 60.461 61.300 0.076 0.000 1.027 360 I CB 0.684 38.719 38.000 0.058 0.000 1.363 360 I HN 0.357 nan 8.210 nan 0.000 0.480 361 A N -0.990 121.916 122.820 0.144 0.000 3.512 361 A HA 0.409 4.729 4.320 -0.000 0.000 0.183 361 A C -0.551 177.175 177.584 0.238 0.000 1.313 361 A CA 0.012 52.187 52.037 0.230 0.000 1.279 361 A CB -0.541 18.673 19.000 0.358 0.000 0.987 361 A HN 0.423 nan 8.150 nan 0.000 0.455 362 F N 0.000 119.955 119.950 0.009 0.000 2.286 362 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 362 F CA 0.000 58.004 58.000 0.007 0.000 1.383 362 F CB 0.000 39.004 39.000 0.006 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574