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 1em1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNADPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.503 176.600 -0.161 0.000 0.988 1 K CA 0.000 56.193 56.287 -0.156 0.000 0.838 1 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 2 H N 0.658 119.724 119.070 -0.006 0.000 2.679 2 H HA 0.431 4.987 4.556 0.000 0.000 0.369 2 H C 0.283 175.577 175.328 -0.056 0.000 1.178 2 H CA 0.241 56.291 56.048 0.002 0.000 1.419 2 H CB 1.383 31.109 29.762 -0.059 0.000 1.458 2 H HN 0.680 nan 8.280 nan 0.000 0.605 3 S N 0.993 116.757 115.700 0.106 0.000 2.618 3 S HA 0.324 4.794 4.470 -0.000 0.000 0.277 3 S C -0.773 173.852 174.600 0.041 0.000 1.138 3 S CA -1.135 57.081 58.200 0.027 0.000 0.844 3 S CB 1.890 65.111 63.200 0.034 0.000 1.127 3 S HN 0.395 nan 8.310 nan 0.000 0.474 4 L N 3.298 124.493 121.223 -0.047 0.000 2.433 4 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 4 L C -2.132 174.744 176.870 0.010 0.000 1.128 4 L CA -1.134 53.634 54.840 -0.120 0.000 0.875 4 L CB -0.038 41.887 42.059 -0.222 0.000 1.171 4 L HN 0.576 nan 8.230 nan 0.000 0.463 5 P HA 0.187 nan 4.420 nan 0.000 0.278 5 P C -1.034 176.363 177.300 0.161 0.000 1.238 5 P CA -0.479 62.715 63.100 0.157 0.000 0.794 5 P CB 0.840 32.686 31.700 0.244 0.000 0.955 6 D N 1.051 121.475 120.400 0.039 0.000 2.357 6 D HA 0.159 4.799 4.640 -0.000 0.000 0.242 6 D C 0.405 176.528 176.300 -0.295 0.000 1.153 6 D CA 0.003 53.948 54.000 -0.092 0.000 0.918 6 D CB 0.415 41.144 40.800 -0.118 0.000 1.181 6 D HN 0.149 nan 8.370 nan 0.000 0.435 7 L N 2.206 123.041 121.223 -0.645 0.000 2.436 7 L HA 0.197 4.537 4.340 -0.000 0.000 0.265 7 L C -1.405 175.037 176.870 -0.714 0.000 1.168 7 L CA -1.103 53.209 54.840 -0.880 0.000 0.815 7 L CB 0.472 41.847 42.059 -1.141 0.000 1.109 7 L HN 0.278 nan 8.230 nan 0.000 0.462 8 P HA 0.064 nan 4.420 nan 0.000 0.245 8 P C -1.621 175.451 177.300 -0.381 0.000 1.212 8 P CA 0.612 63.431 63.100 -0.469 0.000 0.774 8 P CB 0.063 31.638 31.700 -0.209 0.000 0.999 9 Y N -4.428 115.781 120.300 -0.152 0.000 2.744 9 Y HA 0.515 5.065 4.550 0.000 0.000 0.330 9 Y C -0.414 175.352 175.900 -0.223 0.000 1.263 9 Y CA -1.736 56.281 58.100 -0.138 0.000 1.065 9 Y CB 0.089 38.500 38.460 -0.082 0.000 1.306 9 Y HN -0.388 nan 8.280 nan 0.000 0.459 10 D N 0.039 120.467 120.400 0.047 0.000 2.358 10 D HA 0.036 4.676 4.640 -0.000 0.000 0.244 10 D C 0.397 176.720 176.300 0.038 0.000 1.163 10 D CA 0.147 54.091 54.000 -0.092 0.000 0.945 10 D CB 0.664 41.446 40.800 -0.030 0.000 1.152 10 D HN 0.643 nan 8.370 nan 0.000 0.451 11 Y N 0.429 120.751 120.300 0.036 0.000 2.274 11 Y HA -0.035 4.515 4.550 -0.000 0.000 0.290 11 Y C 2.361 178.303 175.900 0.070 0.000 1.145 11 Y CA 1.101 59.229 58.100 0.046 0.000 1.203 11 Y CB -0.297 38.175 38.460 0.020 0.000 0.984 11 Y HN 0.474 nan 8.280 nan 0.000 0.533 12 G N -1.535 107.386 108.800 0.202 0.000 3.189 12 G HA2 0.255 4.215 3.960 -0.000 0.000 0.225 12 G HA3 0.255 4.215 3.960 -0.000 0.000 0.225 12 G C 1.637 176.587 174.900 0.082 0.000 1.159 12 G CA 0.417 45.593 45.100 0.126 0.000 0.763 12 G HN 0.374 nan 8.290 nan 0.000 0.549 13 A N 0.456 123.327 122.820 0.084 0.000 2.070 13 A HA 0.160 4.480 4.320 -0.000 0.000 0.220 13 A C 1.947 179.511 177.584 -0.033 0.000 1.159 13 A CA 0.642 52.694 52.037 0.024 0.000 0.656 13 A CB -0.147 18.877 19.000 0.041 0.000 0.800 13 A HN 0.379 nan 8.150 nan 0.000 0.453 14 L N -0.043 121.170 121.223 -0.017 0.000 2.628 14 L HA 0.123 4.463 4.340 -0.000 0.000 0.229 14 L C 0.002 176.924 176.870 0.085 0.000 1.137 14 L CA -0.342 54.503 54.840 0.007 0.000 0.909 14 L CB -0.256 41.794 42.059 -0.016 0.000 1.137 14 L HN 0.307 nan 8.230 nan 0.000 0.470 15 E N 2.460 122.687 120.200 0.046 0.000 2.415 15 E HA 0.012 4.362 4.350 -0.000 0.000 0.262 15 E C -1.494 175.050 176.600 -0.092 0.000 1.038 15 E CA -0.863 55.537 56.400 -0.001 0.000 0.921 15 E CB 0.765 30.466 29.700 0.001 0.000 0.950 15 E HN 0.058 nan 8.360 nan 0.000 0.438 16 P HA 0.065 nan 4.420 nan 0.000 0.268 16 P C 0.511 177.727 177.300 -0.140 0.000 1.329 16 P CA 0.311 63.304 63.100 -0.178 0.000 0.899 16 P CB 0.304 31.896 31.700 -0.180 0.000 1.378 17 H N 0.740 119.883 119.070 0.121 0.000 2.389 17 H HA 0.140 4.696 4.556 -0.000 0.000 0.299 17 H C 0.925 176.430 175.328 0.295 0.000 1.081 17 H CA 0.990 57.154 56.048 0.193 0.000 1.345 17 H CB 0.321 30.152 29.762 0.115 0.000 1.393 17 H HN 0.236 nan 8.280 nan 0.000 0.520 18 I N 2.670 123.429 120.570 0.315 0.000 2.531 18 I HA 0.031 4.201 4.170 -0.000 0.000 0.283 18 I C -0.404 175.829 176.117 0.193 0.000 1.083 18 I CA -0.982 60.510 61.300 0.320 0.000 1.071 18 I CB 1.656 39.866 38.000 0.350 0.000 1.210 18 I HN 0.084 nan 8.210 nan 0.000 0.450 19 N N 4.991 123.770 118.700 0.130 0.000 2.371 19 N HA 0.162 4.902 4.740 -0.000 0.000 0.243 19 N C 1.046 176.618 175.510 0.103 0.000 1.287 19 N CA 0.197 53.294 53.050 0.078 0.000 0.911 19 N CB 0.899 39.398 38.487 0.021 0.000 1.142 19 N HN 0.625 nan 8.380 nan 0.000 0.451 20 A N 0.008 122.879 122.820 0.085 0.000 1.972 20 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 20 A C 2.083 179.688 177.584 0.035 0.000 1.169 20 A CA 1.662 53.758 52.037 0.097 0.000 0.635 20 A CB -1.030 18.030 19.000 0.101 0.000 0.810 20 A HN 0.882 nan 8.150 nan 0.000 0.446 21 Q N -0.372 119.440 119.800 0.020 0.000 2.124 21 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 21 Q C 1.908 177.913 176.000 0.009 0.000 0.977 21 Q CA 1.697 57.495 55.803 -0.009 0.000 0.850 21 Q CB -0.234 28.504 28.738 -0.000 0.000 0.901 21 Q HN 0.734 nan 8.270 nan 0.000 0.429 22 I N 0.046 120.656 120.570 0.066 0.000 2.202 22 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 22 I C 2.256 178.491 176.117 0.198 0.000 1.091 22 I CA 0.726 62.103 61.300 0.127 0.000 1.368 22 I CB -0.214 37.887 38.000 0.169 0.000 1.058 22 I HN 0.337 nan 8.210 nan 0.000 0.410 23 M N -0.057 119.658 119.600 0.190 0.000 2.117 23 M HA -0.253 4.227 4.480 -0.000 0.000 0.262 23 M C 2.296 178.566 176.300 -0.051 0.000 1.065 23 M CA 1.736 57.166 55.300 0.217 0.000 1.114 23 M CB -1.351 31.418 32.600 0.281 0.000 1.361 23 M HN 0.310 nan 8.290 nan 0.000 0.408 24 Q N 0.395 119.950 119.800 -0.409 0.000 2.020 24 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 24 Q C 2.137 177.923 176.000 -0.358 0.000 0.982 24 Q CA 1.464 56.690 55.803 -0.961 0.000 0.838 24 Q CB -0.029 28.273 28.738 -0.727 0.000 0.899 24 Q HN 0.478 nan 8.270 nan 0.000 0.423 25 L N -0.921 120.237 121.223 -0.109 0.000 2.056 25 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 25 L C 2.503 179.500 176.870 0.213 0.000 1.078 25 L CA 1.486 56.335 54.840 0.016 0.000 0.749 25 L CB -0.609 41.481 42.059 0.052 0.000 0.901 25 L HN 0.429 nan 8.230 nan 0.000 0.433 26 H N -1.504 117.699 119.070 0.222 0.000 2.352 26 H HA -0.264 4.292 4.556 -0.000 0.000 0.299 26 H C 2.373 177.977 175.328 0.460 0.000 1.097 26 H CA 1.848 58.128 56.048 0.387 0.000 1.311 26 H CB 0.304 30.407 29.762 0.568 0.000 1.377 26 H HN 0.348 nan 8.280 nan 0.000 0.504 27 H N -0.281 118.958 119.070 0.281 0.000 2.287 27 H HA -0.057 4.499 4.556 0.000 0.000 0.309 27 H C 2.570 177.971 175.328 0.122 0.000 1.059 27 H CA 2.067 58.197 56.048 0.137 0.000 1.357 27 H CB -0.404 29.247 29.762 -0.185 0.000 1.409 27 H HN 0.271 nan 8.280 nan 0.000 0.515 28 S N -0.294 115.370 115.700 -0.059 0.000 2.447 28 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 28 S C 1.597 176.110 174.600 -0.144 0.000 1.006 28 S CA 0.811 58.925 58.200 -0.143 0.000 0.957 28 S CB 0.047 63.224 63.200 -0.038 0.000 0.773 28 S HN 0.275 nan 8.310 nan 0.000 0.507 29 K N 0.464 120.791 120.400 -0.121 0.000 2.267 29 K HA 0.264 4.584 4.320 -0.000 0.000 0.213 29 K C 2.159 178.567 176.600 -0.320 0.000 1.060 29 K CA 0.809 56.961 56.287 -0.226 0.000 0.935 29 K CB -1.043 31.287 32.500 -0.284 0.000 1.096 29 K HN 0.425 nan 8.250 nan 0.000 0.468 30 H N 0.519 119.465 119.070 -0.206 0.000 2.270 30 H HA -0.112 4.444 4.556 0.000 0.000 0.299 30 H C 2.254 177.305 175.328 -0.461 0.000 1.077 30 H CA 1.718 57.519 56.048 -0.411 0.000 1.294 30 H CB -0.210 29.326 29.762 -0.376 0.000 1.371 30 H HN 0.258 nan 8.280 nan 0.000 0.491 31 H N 1.096 120.117 119.070 -0.082 0.000 2.321 31 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 31 H C 2.241 177.542 175.328 -0.045 0.000 1.087 31 H CA 1.510 57.589 56.048 0.052 0.000 1.319 31 H CB -0.408 29.537 29.762 0.304 0.000 1.379 31 H HN 0.354 nan 8.280 nan 0.000 0.501 32 A N 1.002 123.795 122.820 -0.046 0.000 1.892 32 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 32 A C 2.775 180.286 177.584 -0.122 0.000 1.188 32 A CA 2.582 54.535 52.037 -0.140 0.000 0.631 32 A CB -1.332 17.561 19.000 -0.179 0.000 0.822 32 A HN 0.578 nan 8.150 nan 0.000 0.447 33 A N -1.423 121.267 122.820 -0.216 0.000 1.902 33 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 33 A C 2.102 179.593 177.584 -0.155 0.000 1.181 33 A CA 1.550 53.446 52.037 -0.234 0.000 0.623 33 A CB -0.885 17.900 19.000 -0.358 0.000 0.818 33 A HN 0.678 nan 8.150 nan 0.000 0.443 34 Y N -0.389 119.897 120.300 -0.022 0.000 2.181 34 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 34 Y C 2.599 178.475 175.900 -0.040 0.000 1.146 34 Y CA 1.018 59.095 58.100 -0.037 0.000 1.164 34 Y CB -0.420 38.009 38.460 -0.052 0.000 0.982 34 Y HN 0.123 nan 8.280 nan 0.000 0.515 35 V N 0.564 120.539 119.914 0.102 0.000 2.233 35 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 35 V C 1.906 177.972 176.094 -0.047 0.000 1.050 35 V CA 2.136 64.371 62.300 -0.108 0.000 1.010 35 V CB -0.669 31.044 31.823 -0.183 0.000 0.637 35 V HN 0.456 nan 8.190 nan 0.000 0.444 36 N N 0.742 119.425 118.700 -0.029 0.000 2.069 36 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 36 N C 1.666 177.190 175.510 0.023 0.000 1.031 36 N CA 1.918 54.962 53.050 -0.010 0.000 0.852 36 N CB -0.728 37.743 38.487 -0.027 0.000 1.018 36 N HN 0.633 nan 8.380 nan 0.000 0.423 37 N N 0.269 118.993 118.700 0.040 0.000 2.244 37 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 37 N C 1.665 177.230 175.510 0.092 0.000 1.016 37 N CA 0.295 53.392 53.050 0.079 0.000 0.866 37 N CB -0.044 38.514 38.487 0.119 0.000 0.980 37 N HN 0.087 nan 8.380 nan 0.000 0.430 38 L N 1.601 122.869 121.223 0.075 0.000 2.056 38 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 38 L C 1.586 178.511 176.870 0.091 0.000 1.078 38 L CA 1.686 56.559 54.840 0.056 0.000 0.749 38 L CB -0.650 41.386 42.059 -0.037 0.000 0.901 38 L HN 0.099 nan 8.230 nan 0.000 0.433 39 N N -0.294 118.464 118.700 0.097 0.000 2.120 39 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 39 N C 1.898 177.462 175.510 0.089 0.000 1.024 39 N CA 1.773 54.893 53.050 0.117 0.000 0.852 39 N CB -0.432 38.101 38.487 0.076 0.000 1.003 39 N HN 0.316 nan 8.380 nan 0.000 0.424 40 V N 1.195 121.154 119.914 0.074 0.000 2.343 40 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 40 V C 2.218 178.366 176.094 0.090 0.000 1.051 40 V CA 1.777 64.118 62.300 0.069 0.000 1.036 40 V CB -0.934 30.925 31.823 0.060 0.000 0.654 40 V HN 0.350 nan 8.190 nan 0.000 0.451 41 T N -0.611 114.006 114.554 0.106 0.000 2.708 41 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 41 T C 1.830 176.626 174.700 0.160 0.000 1.037 41 T CA 1.599 63.778 62.100 0.132 0.000 1.146 41 T CB -0.233 68.716 68.868 0.135 0.000 0.865 41 T HN 0.563 nan 8.240 nan 0.000 0.435 42 E N 0.432 120.717 120.200 0.142 0.000 2.077 42 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 42 E C 2.341 179.036 176.600 0.158 0.000 0.989 42 E CA 0.996 57.487 56.400 0.152 0.000 0.800 42 E CB -0.076 29.711 29.700 0.146 0.000 0.746 42 E HN 0.341 nan 8.360 nan 0.000 0.452 43 E N 1.419 121.689 120.200 0.117 0.000 2.058 43 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 43 E C 1.708 178.365 176.600 0.095 0.000 0.997 43 E CA 1.521 57.975 56.400 0.090 0.000 0.801 43 E CB 0.038 29.776 29.700 0.064 0.000 0.746 43 E HN 0.066 nan 8.360 nan 0.000 0.450 44 K N -1.067 119.393 120.400 0.100 0.000 2.103 44 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 44 K C 2.228 178.873 176.600 0.076 0.000 1.048 44 K CA 1.385 57.716 56.287 0.074 0.000 0.930 44 K CB -0.371 32.172 32.500 0.072 0.000 0.716 44 K HN 0.203 nan 8.250 nan 0.000 0.444 45 Y N 1.777 122.100 120.300 0.038 0.000 2.181 45 Y HA -0.272 4.278 4.550 0.000 0.000 0.288 45 Y C 2.600 178.518 175.900 0.030 0.000 1.146 45 Y CA 1.644 59.766 58.100 0.036 0.000 1.164 45 Y CB -0.087 38.399 38.460 0.043 0.000 0.982 45 Y HN 0.057 nan 8.280 nan 0.000 0.515 46 Q N 0.728 120.661 119.800 0.222 0.000 2.124 46 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 46 Q C 2.133 178.170 176.000 0.061 0.000 0.977 46 Q CA 2.059 57.949 55.803 0.144 0.000 0.850 46 Q CB -0.363 28.438 28.738 0.104 0.000 0.901 46 Q HN 0.591 nan 8.270 nan 0.000 0.429 47 E N -1.079 119.139 120.200 0.031 0.000 2.047 47 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 47 E C 1.719 178.295 176.600 -0.040 0.000 0.987 47 E CA 0.911 57.310 56.400 -0.000 0.000 0.799 47 E CB -0.119 29.581 29.700 0.000 0.000 0.752 47 E HN 0.442 nan 8.360 nan 0.000 0.449 48 A N 1.172 123.933 122.820 -0.099 0.000 1.902 48 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 48 A C 2.124 179.614 177.584 -0.156 0.000 1.181 48 A CA 1.120 53.054 52.037 -0.170 0.000 0.623 48 A CB -0.591 18.214 19.000 -0.325 0.000 0.818 48 A HN 0.322 nan 8.150 nan 0.000 0.443 49 L N -0.264 120.875 121.223 -0.140 0.000 2.056 49 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 49 L C 2.701 179.570 176.870 -0.002 0.000 1.078 49 L CA 2.105 56.924 54.840 -0.034 0.000 0.749 49 L CB -0.763 41.362 42.059 0.110 0.000 0.901 49 L HN 0.343 nan 8.230 nan 0.000 0.433 50 A N -0.809 122.013 122.820 0.004 0.000 1.972 50 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 50 A C 2.216 179.797 177.584 -0.004 0.000 1.169 50 A CA 1.892 53.934 52.037 0.008 0.000 0.635 50 A CB -0.469 18.538 19.000 0.011 0.000 0.810 50 A HN 0.534 nan 8.150 nan 0.000 0.446 51 K N -1.583 118.806 120.400 -0.018 0.000 2.426 51 K HA 0.240 4.560 4.320 -0.000 0.000 0.193 51 K C 0.976 177.563 176.600 -0.022 0.000 1.028 51 K CA 0.433 56.708 56.287 -0.020 0.000 1.047 51 K CB 0.037 32.521 32.500 -0.027 0.000 0.821 51 K HN 0.625 nan 8.250 nan 0.000 0.513 52 G N 2.840 111.625 108.800 -0.026 0.000 2.176 52 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 52 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 52 G C -0.458 174.421 174.900 -0.035 0.000 1.024 52 G CA 0.293 45.380 45.100 -0.022 0.000 0.755 52 G HN 0.368 nan 8.290 nan 0.000 0.507 53 D N 0.525 120.890 120.400 -0.058 0.000 2.483 53 D HA 0.405 5.045 4.640 -0.000 0.000 0.220 53 D C 1.715 177.965 176.300 -0.083 0.000 1.173 53 D CA -0.035 53.927 54.000 -0.063 0.000 0.964 53 D CB 0.699 41.457 40.800 -0.071 0.000 1.046 53 D HN 0.060 nan 8.370 nan 0.000 0.517 54 V N 3.115 122.998 119.914 -0.051 0.000 2.407 54 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 54 V C 2.479 178.549 176.094 -0.040 0.000 1.055 54 V CA 1.713 63.989 62.300 -0.040 0.000 1.049 54 V CB -0.674 31.142 31.823 -0.011 0.000 0.662 54 V HN 0.509 nan 8.190 nan 0.000 0.455 55 T N 0.386 114.920 114.554 -0.034 0.000 2.746 55 T HA -0.158 4.191 4.350 -0.000 0.000 0.267 55 T C 2.070 176.748 174.700 -0.037 0.000 1.039 55 T CA 1.716 63.801 62.100 -0.025 0.000 1.142 55 T CB -0.371 68.486 68.868 -0.018 0.000 0.866 55 T HN 0.590 nan 8.240 nan 0.000 0.444 56 A N 1.153 123.933 122.820 -0.067 0.000 1.898 56 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 56 A C 2.260 179.763 177.584 -0.136 0.000 1.181 56 A CA 1.474 53.458 52.037 -0.088 0.000 0.620 56 A CB -0.632 18.304 19.000 -0.107 0.000 0.819 56 A HN 0.535 nan 8.150 nan 0.000 0.442 57 Q N -0.541 119.121 119.800 -0.231 0.000 2.096 57 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 57 Q C 2.018 178.029 176.000 0.020 0.000 0.982 57 Q CA 1.662 57.256 55.803 -0.347 0.000 0.850 57 Q CB -0.322 28.216 28.738 -0.334 0.000 0.901 57 Q HN 0.743 nan 8.270 nan 0.000 0.422 58 I N 0.244 120.829 120.570 0.024 0.000 2.315 58 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 58 I C 2.292 178.448 176.117 0.066 0.000 1.117 58 I CA 0.750 62.090 61.300 0.067 0.000 1.404 58 I CB -0.309 37.715 38.000 0.041 0.000 1.071 58 I HN 0.148 nan 8.210 nan 0.000 0.419 59 A N 0.542 123.384 122.820 0.036 0.000 2.070 59 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 59 A C 2.135 179.758 177.584 0.065 0.000 1.159 59 A CA 1.201 53.261 52.037 0.038 0.000 0.656 59 A CB -0.586 18.424 19.000 0.017 0.000 0.800 59 A HN 0.435 nan 8.150 nan 0.000 0.453 60 L N -0.826 120.453 121.223 0.094 0.000 2.592 60 L HA -0.034 4.306 4.340 -0.000 0.000 0.227 60 L C 2.385 179.370 176.870 0.193 0.000 1.127 60 L CA 0.114 55.044 54.840 0.151 0.000 0.884 60 L CB -0.239 41.936 42.059 0.195 0.000 1.065 60 L HN 0.463 nan 8.230 nan 0.000 0.457 61 Q N 0.438 120.342 119.800 0.174 0.000 2.050 61 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 61 Q C -0.418 175.655 176.000 0.122 0.000 0.980 61 Q CA 1.485 57.375 55.803 0.145 0.000 0.840 61 Q CB -1.043 27.766 28.738 0.118 0.000 0.898 61 Q HN 0.419 nan 8.270 nan 0.000 0.424 62 P HA -0.174 nan 4.420 nan 0.000 0.215 62 P C 0.893 178.294 177.300 0.168 0.000 1.153 62 P CA 1.906 65.071 63.100 0.110 0.000 0.853 62 P CB -0.084 31.654 31.700 0.063 0.000 0.788 63 A N -0.488 122.431 122.820 0.165 0.000 1.930 63 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 63 A C 2.129 179.844 177.584 0.219 0.000 1.175 63 A CA 1.098 53.266 52.037 0.219 0.000 0.627 63 A CB -1.567 17.537 19.000 0.173 0.000 0.815 63 A HN 0.122 nan 8.150 nan 0.000 0.443 64 L N -0.184 121.134 121.223 0.159 0.000 2.027 64 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 64 L C 2.284 179.198 176.870 0.074 0.000 1.074 64 L CA 2.661 57.559 54.840 0.097 0.000 0.745 64 L CB -0.875 41.214 42.059 0.050 0.000 0.898 64 L HN 0.537 nan 8.230 nan 0.000 0.433 65 K N -0.887 119.572 120.400 0.098 0.000 2.057 65 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 65 K C 2.217 178.890 176.600 0.123 0.000 1.050 65 K CA 1.687 58.022 56.287 0.080 0.000 0.935 65 K CB -0.428 32.128 32.500 0.093 0.000 0.715 65 K HN 0.222 nan 8.250 nan 0.000 0.439 66 F N 1.504 121.484 119.950 0.050 0.000 2.051 66 F HA -0.215 4.312 4.527 -0.000 0.000 0.296 66 F C 1.553 177.362 175.800 0.014 0.000 1.122 66 F CA 2.171 60.216 58.000 0.075 0.000 1.201 66 F CB -0.180 38.909 39.000 0.149 0.000 0.978 66 F HN 0.150 nan 8.300 nan 0.000 0.472 67 N N -0.232 118.492 118.700 0.040 0.000 2.270 67 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 67 N C 1.941 177.391 175.510 -0.100 0.000 1.016 67 N CA 0.975 54.002 53.050 -0.037 0.000 0.870 67 N CB -0.568 38.017 38.487 0.164 0.000 0.979 67 N HN 0.412 nan 8.380 nan 0.000 0.431 68 G N 0.128 108.888 108.800 -0.067 0.000 2.404 68 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.215 68 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.215 68 G C 1.561 176.372 174.900 -0.148 0.000 1.174 68 G CA 0.814 45.857 45.100 -0.095 0.000 0.780 68 G HN 0.381 nan 8.290 nan 0.000 0.537 69 G N 0.801 109.491 108.800 -0.184 0.000 2.422 69 G HA2 0.067 4.027 3.960 -0.000 0.000 0.218 69 G HA3 0.067 4.027 3.960 -0.000 0.000 0.218 69 G C 1.769 176.436 174.900 -0.389 0.000 1.146 69 G CA 1.348 46.298 45.100 -0.250 0.000 0.769 69 G HN 0.577 nan 8.290 nan 0.000 0.547 70 G N -0.005 108.440 108.800 -0.591 0.000 2.440 70 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 70 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 70 G C 1.629 176.287 174.900 -0.403 0.000 1.154 70 G CA 1.436 45.963 45.100 -0.956 0.000 0.767 70 G HN 0.539 nan 8.290 nan 0.000 0.552 71 H N 0.767 119.656 119.070 -0.302 0.000 2.326 71 H HA 0.101 4.657 4.556 0.000 0.000 0.301 71 H C 2.513 177.770 175.328 -0.118 0.000 1.081 71 H CA 1.366 57.373 56.048 -0.068 0.000 1.334 71 H CB -0.283 29.481 29.762 0.003 0.000 1.385 71 H HN 0.339 nan 8.280 nan 0.000 0.504 72 I N 0.228 120.625 120.570 -0.289 0.000 2.142 72 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 72 I C 2.070 177.965 176.117 -0.369 0.000 1.078 72 I CA 1.351 62.441 61.300 -0.350 0.000 1.343 72 I CB -0.338 37.482 38.000 -0.300 0.000 1.046 72 I HN 0.309 nan 8.210 nan 0.000 0.405 73 N N 0.442 118.847 118.700 -0.491 0.000 2.043 73 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 73 N C 1.846 176.920 175.510 -0.727 0.000 1.037 73 N CA 1.741 54.331 53.050 -0.766 0.000 0.851 73 N CB -0.830 36.755 38.487 -1.503 0.000 1.027 73 N HN 0.474 nan 8.380 nan 0.000 0.422 74 H N 0.066 118.778 119.070 -0.597 0.000 2.423 74 H HA 0.149 4.705 4.556 -0.000 0.000 0.297 74 H C 2.145 177.003 175.328 -0.783 0.000 1.075 74 H CA 1.223 56.808 56.048 -0.771 0.000 1.342 74 H CB -0.068 29.149 29.762 -0.909 0.000 1.395 74 H HN 0.113 nan 8.280 nan 0.000 0.530 75 S N -0.063 115.497 115.700 -0.233 0.000 2.368 75 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 75 S C 2.123 176.726 174.600 0.005 0.000 1.030 75 S CA 1.192 59.428 58.200 0.061 0.000 0.999 75 S CB -0.134 63.049 63.200 -0.029 0.000 0.844 75 S HN 0.314 nan 8.310 nan 0.000 0.459 76 I N 0.059 120.591 120.570 -0.063 0.000 2.286 76 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 76 I C 2.088 178.255 176.117 0.084 0.000 1.104 76 I CA 0.843 62.169 61.300 0.043 0.000 1.397 76 I CB -0.342 37.727 38.000 0.115 0.000 1.072 76 I HN 0.191 nan 8.210 nan 0.000 0.417 77 F N 1.430 121.248 119.950 -0.220 0.000 2.065 77 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 77 F C 2.150 177.942 175.800 -0.014 0.000 1.112 77 F CA 1.489 59.365 58.000 -0.207 0.000 1.212 77 F CB -0.809 37.970 39.000 -0.369 0.000 0.975 77 F HN 0.056 nan 8.300 nan 0.000 0.476 78 W N 0.127 121.505 121.300 0.130 0.000 2.321 78 W HA -0.275 4.385 4.660 -0.000 0.000 0.306 78 W C 2.713 179.268 176.519 0.061 0.000 1.217 78 W CA 1.356 58.735 57.345 0.056 0.000 1.257 78 W CB -1.336 28.173 29.460 0.081 0.000 1.145 78 W HN 0.126 nan 8.180 nan 0.000 0.509 79 T N -2.517 112.193 114.554 0.260 0.000 2.995 79 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 79 T C 1.167 175.922 174.700 0.092 0.000 1.091 79 T CA 1.379 63.580 62.100 0.168 0.000 1.128 79 T CB -0.757 68.186 68.868 0.126 0.000 0.891 79 T HN 0.274 nan 8.240 nan 0.000 0.492 80 N N 0.320 119.038 118.700 0.030 0.000 2.494 80 N HA 0.207 4.947 4.740 -0.000 0.000 0.182 80 N C -0.087 175.321 175.510 -0.170 0.000 1.076 80 N CA 0.099 53.105 53.050 -0.074 0.000 0.908 80 N CB -0.038 38.411 38.487 -0.063 0.000 0.967 80 N HN 0.444 nan 8.380 nan 0.000 0.449 81 L N -0.795 120.361 121.223 -0.113 0.000 2.319 81 L HA 0.566 4.906 4.340 -0.000 0.000 0.267 81 L C -0.221 176.580 176.870 -0.115 0.000 1.011 81 L CA -0.702 54.032 54.840 -0.177 0.000 0.818 81 L CB 2.016 43.930 42.059 -0.242 0.000 1.316 81 L HN -0.235 nan 8.230 nan 0.000 0.432 82 S N -0.119 115.431 115.700 -0.250 0.000 2.556 82 S HA 0.370 4.840 4.470 -0.000 0.000 0.280 82 S C -2.347 172.104 174.600 -0.248 0.000 1.141 82 S CA -0.791 57.261 58.200 -0.246 0.000 0.883 82 S CB 1.889 65.058 63.200 -0.051 0.000 1.103 82 S HN 0.417 nan 8.310 nan 0.000 0.453 83 P HA -0.086 nan 4.420 nan 0.000 0.219 83 P C 0.444 177.720 177.300 -0.040 0.000 1.146 83 P CA 1.167 64.187 63.100 -0.132 0.000 0.808 83 P CB -0.284 31.362 31.700 -0.090 0.000 0.779 84 N N -0.415 118.271 118.700 -0.023 0.000 2.320 84 N HA 0.090 4.830 4.740 -0.000 0.000 0.237 84 N C 0.795 176.322 175.510 0.028 0.000 1.129 84 N CA -0.192 52.867 53.050 0.015 0.000 0.854 84 N CB -0.237 38.267 38.487 0.027 0.000 1.083 84 N HN -0.041 nan 8.380 nan 0.000 0.504 85 G N -0.514 108.288 108.800 0.002 0.000 2.494 85 G HA2 0.559 4.519 3.960 -0.000 0.000 0.270 85 G HA3 0.559 4.519 3.960 -0.000 0.000 0.270 85 G C 0.389 175.344 174.900 0.091 0.000 1.423 85 G CA 0.193 45.310 45.100 0.028 0.000 1.055 85 G HN 0.557 nan 8.290 nan 0.000 0.536 86 G N -2.704 106.203 108.800 0.178 0.000 2.660 86 G HA2 0.491 4.451 3.960 -0.000 0.000 0.247 86 G HA3 0.491 4.451 3.960 -0.000 0.000 0.247 86 G C 0.884 175.987 174.900 0.338 0.000 1.328 86 G CA 0.453 45.709 45.100 0.259 0.000 0.884 86 G HN 2.786 nan 8.290 nan 0.000 0.531 87 G N -1.009 107.933 108.800 0.237 0.000 2.539 87 G HA2 0.230 4.190 3.960 -0.000 0.000 0.256 87 G HA3 0.230 4.190 3.960 -0.000 0.000 0.256 87 G C -0.147 174.719 174.900 -0.057 0.000 1.233 87 G CA 1.197 46.354 45.100 0.095 0.000 0.936 87 G HN 1.768 nan 8.290 nan 0.000 0.571 88 E N 0.753 120.716 120.200 -0.394 0.000 2.369 88 E HA 0.567 4.917 4.350 -0.000 0.000 0.270 88 E C -2.463 173.584 176.600 -0.921 0.000 0.909 88 E CA -1.652 54.087 56.400 -1.100 0.000 0.775 88 E CB 2.784 31.760 29.700 -1.207 0.000 1.270 88 E HN 0.528 nan 8.360 nan 0.000 0.445 89 P HA 0.243 nan 4.420 nan 0.000 0.277 89 P C -0.909 176.136 177.300 -0.424 0.000 1.271 89 P CA -0.348 62.398 63.100 -0.591 0.000 0.795 89 P CB 1.294 32.647 31.700 -0.578 0.000 1.101 90 K N -1.391 118.872 120.400 -0.229 0.000 2.263 90 K HA 0.559 4.879 4.320 -0.000 0.000 0.249 90 K C 0.496 177.023 176.600 -0.122 0.000 1.076 90 K CA -0.427 55.756 56.287 -0.173 0.000 0.884 90 K CB 0.767 33.199 32.500 -0.113 0.000 1.394 90 K HN 0.717 nan 8.250 nan 0.000 0.476 91 G N 1.123 109.871 108.800 -0.086 0.000 2.627 91 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.312 91 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.312 91 G C 0.794 175.661 174.900 -0.054 0.000 1.299 91 G CA 0.895 45.965 45.100 -0.049 0.000 0.989 91 G HN 0.760 nan 8.290 nan 0.000 0.547 92 E N -0.428 119.770 120.200 -0.004 0.000 2.070 92 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 92 E C 2.646 179.158 176.600 -0.147 0.000 1.004 92 E CA 1.317 57.733 56.400 0.027 0.000 0.805 92 E CB -0.134 29.684 29.700 0.197 0.000 0.744 92 E HN 0.412 nan 8.360 nan 0.000 0.451 93 L N 0.814 121.856 121.223 -0.301 0.000 1.989 93 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 93 L C 2.593 179.235 176.870 -0.381 0.000 1.071 93 L CA 1.055 55.522 54.840 -0.623 0.000 0.749 93 L CB -0.205 41.623 42.059 -0.384 0.000 0.890 93 L HN 0.205 nan 8.230 nan 0.000 0.431 94 L N 0.158 121.214 121.223 -0.278 0.000 2.046 94 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 94 L C 2.358 179.141 176.870 -0.146 0.000 1.077 94 L CA 1.902 56.590 54.840 -0.253 0.000 0.747 94 L CB -0.576 41.325 42.059 -0.265 0.000 0.896 94 L HN 0.242 nan 8.230 nan 0.000 0.432 95 E N -0.314 119.820 120.200 -0.109 0.000 2.077 95 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 95 E C 2.143 178.734 176.600 -0.015 0.000 0.989 95 E CA 1.405 57.778 56.400 -0.045 0.000 0.800 95 E CB -0.359 29.330 29.700 -0.018 0.000 0.746 95 E HN 0.563 nan 8.360 nan 0.000 0.452 96 A N 0.469 123.264 122.820 -0.043 0.000 1.877 96 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 96 A C 2.339 179.955 177.584 0.053 0.000 1.186 96 A CA 1.542 53.594 52.037 0.026 0.000 0.620 96 A CB -0.736 18.242 19.000 -0.037 0.000 0.822 96 A HN 0.332 nan 8.150 nan 0.000 0.443 97 I N -0.581 119.997 120.570 0.013 0.000 2.163 97 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 97 I C 2.533 178.779 176.117 0.215 0.000 1.085 97 I CA 1.776 63.169 61.300 0.156 0.000 1.347 97 I CB -0.319 37.647 38.000 -0.057 0.000 1.044 97 I HN 0.313 nan 8.210 nan 0.000 0.408 98 K N 0.258 120.716 120.400 0.096 0.000 2.032 98 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 98 K C 2.305 178.940 176.600 0.059 0.000 1.048 98 K CA 1.339 57.677 56.287 0.085 0.000 0.927 98 K CB -0.259 32.262 32.500 0.035 0.000 0.712 98 K HN 0.224 nan 8.250 nan 0.000 0.441 99 R N 1.097 121.617 120.500 0.032 0.000 2.073 99 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 99 R C 1.093 177.340 176.300 -0.088 0.000 1.134 99 R CA 2.057 58.156 56.100 -0.003 0.000 0.952 99 R CB -0.060 30.262 30.300 0.036 0.000 0.850 99 R HN 0.182 nan 8.270 nan 0.000 0.433 100 D N -1.043 119.261 120.400 -0.159 0.000 2.305 100 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 100 D C 0.676 176.545 176.300 -0.718 0.000 0.974 100 D CA 0.912 54.610 54.000 -0.503 0.000 0.871 100 D CB 0.217 40.593 40.800 -0.707 0.000 0.947 100 D HN 0.294 nan 8.370 nan 0.000 0.516 101 F N -1.123 118.855 119.950 0.048 0.000 2.781 101 F HA 0.350 4.877 4.527 -0.000 0.000 0.322 101 F C 1.805 177.633 175.800 0.046 0.000 1.108 101 F CA -0.044 57.999 58.000 0.072 0.000 1.179 101 F CB 1.191 40.286 39.000 0.158 0.000 1.072 101 F HN -0.000 nan 8.300 nan 0.000 0.545 102 G N 0.918 109.802 108.800 0.139 0.000 2.812 102 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 102 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 102 G C 0.299 175.256 174.900 0.096 0.000 1.275 102 G CA 0.206 45.360 45.100 0.089 0.000 0.769 102 G HN 0.860 nan 8.290 nan 0.000 0.527 103 S N -1.435 114.347 115.700 0.138 0.000 2.611 103 S HA 0.615 5.085 4.470 -0.000 0.000 0.268 103 S C 0.268 174.972 174.600 0.172 0.000 1.156 103 S CA 0.421 58.694 58.200 0.122 0.000 0.817 103 S CB 1.014 64.255 63.200 0.068 0.000 1.122 103 S HN 1.350 nan 8.310 nan 0.000 0.466 104 F N 1.658 121.607 119.950 -0.001 0.000 2.134 104 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 104 F C 1.819 177.609 175.800 -0.017 0.000 1.097 104 F CA 2.228 60.225 58.000 -0.005 0.000 1.264 104 F CB -0.550 38.375 39.000 -0.124 0.000 1.001 104 F HN 0.878 nan 8.300 nan 0.000 0.479 105 D N -0.432 119.864 120.400 -0.174 0.000 2.178 105 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 105 D C 2.131 178.243 176.300 -0.313 0.000 0.974 105 D CA 1.207 55.003 54.000 -0.340 0.000 0.841 105 D CB -0.022 40.675 40.800 -0.172 0.000 0.953 105 D HN 0.241 nan 8.370 nan 0.000 0.478 106 K N -0.773 119.543 120.400 -0.139 0.000 2.155 106 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 106 K C 1.886 178.418 176.600 -0.114 0.000 1.052 106 K CA 0.688 56.926 56.287 -0.081 0.000 0.948 106 K CB -0.205 32.317 32.500 0.036 0.000 0.728 106 K HN 0.224 nan 8.250 nan 0.000 0.448 107 F N 2.407 122.198 119.950 -0.265 0.000 2.075 107 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 107 F C 1.706 177.225 175.800 -0.469 0.000 1.113 107 F CA 1.533 59.260 58.000 -0.455 0.000 1.218 107 F CB -0.207 38.504 39.000 -0.482 0.000 0.984 107 F HN -0.216 nan 8.300 nan 0.000 0.472 108 K N 0.181 119.831 120.400 -1.249 0.000 2.103 108 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 108 K C 2.258 178.400 176.600 -0.763 0.000 1.048 108 K CA 1.628 57.034 56.287 -1.469 0.000 0.930 108 K CB -0.414 31.020 32.500 -1.777 0.000 0.716 108 K HN 0.360 nan 8.250 nan 0.000 0.444 109 E N 1.472 121.351 120.200 -0.535 0.000 2.106 109 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 109 E C 1.563 178.036 176.600 -0.212 0.000 0.984 109 E CA 1.396 57.617 56.400 -0.297 0.000 0.806 109 E CB 0.202 29.774 29.700 -0.215 0.000 0.750 109 E HN 0.246 nan 8.360 nan 0.000 0.458 110 K N 0.193 120.454 120.400 -0.232 0.000 2.057 110 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 110 K C 2.261 178.784 176.600 -0.130 0.000 1.050 110 K CA 0.905 57.117 56.287 -0.125 0.000 0.935 110 K CB -0.196 32.279 32.500 -0.041 0.000 0.715 110 K HN 0.064 nan 8.250 nan 0.000 0.439 111 L N 1.378 122.445 121.223 -0.260 0.000 2.093 111 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 111 L C 1.939 178.769 176.870 -0.067 0.000 1.085 111 L CA 1.896 56.651 54.840 -0.143 0.000 0.755 111 L CB -0.682 41.251 42.059 -0.210 0.000 0.904 111 L HN 0.084 nan 8.230 nan 0.000 0.435 112 T N -0.080 114.453 114.554 -0.036 0.000 2.708 112 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 112 T C 1.929 176.597 174.700 -0.052 0.000 1.037 112 T CA 1.368 63.464 62.100 -0.006 0.000 1.146 112 T CB -0.507 68.382 68.868 0.035 0.000 0.865 112 T HN 0.526 nan 8.240 nan 0.000 0.435 113 A N 1.499 124.286 122.820 -0.055 0.000 1.908 113 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 113 A C 2.642 180.212 177.584 -0.024 0.000 1.181 113 A CA 1.957 53.971 52.037 -0.040 0.000 0.627 113 A CB -1.141 17.839 19.000 -0.032 0.000 0.818 113 A HN 0.513 nan 8.150 nan 0.000 0.445 114 A N -0.666 122.147 122.820 -0.013 0.000 1.902 114 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 114 A C 2.448 180.029 177.584 -0.005 0.000 1.181 114 A CA 2.075 54.120 52.037 0.012 0.000 0.623 114 A CB -0.786 18.241 19.000 0.046 0.000 0.818 114 A HN 0.466 nan 8.150 nan 0.000 0.443 115 S N -0.456 115.219 115.700 -0.041 0.000 2.355 115 S HA -0.104 4.366 4.470 -0.000 0.000 0.222 115 S C 1.834 176.393 174.600 -0.069 0.000 1.031 115 S CA 1.358 59.514 58.200 -0.074 0.000 0.993 115 S CB -0.437 62.678 63.200 -0.143 0.000 0.859 115 S HN 0.315 nan 8.310 nan 0.000 0.453 116 V N 1.741 121.612 119.914 -0.072 0.000 2.626 116 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 116 V C 2.451 178.522 176.094 -0.038 0.000 1.067 116 V CA 1.728 63.988 62.300 -0.066 0.000 1.081 116 V CB -1.247 30.535 31.823 -0.067 0.000 0.686 116 V HN 0.603 nan 8.190 nan 0.000 0.468 117 G N -0.367 108.417 108.800 -0.026 0.000 2.534 117 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.217 117 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.217 117 G C 0.712 175.607 174.900 -0.009 0.000 1.128 117 G CA 0.105 45.198 45.100 -0.012 0.000 0.784 117 G HN 0.385 nan 8.290 nan 0.000 0.542 118 V N 1.437 121.344 119.914 -0.012 0.000 2.493 118 V HA 0.027 4.147 4.120 -0.000 0.000 0.292 118 V C 0.190 176.266 176.094 -0.030 0.000 1.016 118 V CA 0.355 62.646 62.300 -0.015 0.000 1.097 118 V CB 0.696 32.507 31.823 -0.020 0.000 0.947 118 V HN 0.392 nan 8.190 nan 0.000 0.479 119 Q N 4.064 123.846 119.800 -0.031 0.000 2.322 119 Q HA 0.553 4.893 4.340 -0.000 0.000 0.256 119 Q C 0.813 176.767 176.000 -0.076 0.000 0.960 119 Q CA 0.533 56.311 55.803 -0.041 0.000 0.934 119 Q CB 1.448 30.168 28.738 -0.029 0.000 1.200 119 Q HN 1.099 nan 8.270 nan 0.000 0.435 120 G N 2.039 110.778 108.800 -0.102 0.000 2.508 120 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 120 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 120 G C -0.547 174.190 174.900 -0.271 0.000 1.287 120 G CA -0.646 44.351 45.100 -0.172 0.000 0.916 120 G HN 0.533 nan 8.290 nan 0.000 0.574 121 S N 0.293 115.714 115.700 -0.465 0.000 2.601 121 S HA 0.790 5.260 4.470 -0.000 0.000 0.271 121 S C 0.749 175.029 174.600 -0.534 0.000 1.305 121 S CA 0.902 58.586 58.200 -0.860 0.000 1.022 121 S CB 1.157 63.254 63.200 -1.838 0.000 0.940 121 S HN 2.273 nan 8.310 nan 0.000 0.525 122 G N 0.405 108.970 108.800 -0.391 0.000 2.317 122 G HA2 0.429 4.389 3.960 -0.000 0.000 0.293 122 G HA3 0.429 4.389 3.960 -0.000 0.000 0.293 122 G C -2.625 172.354 174.900 0.131 0.000 1.287 122 G CA -0.932 44.237 45.100 0.114 0.000 0.850 122 G HN 0.546 nan 8.290 nan 0.000 0.515 123 W N -0.675 120.664 121.300 0.064 0.000 3.033 123 W HA 0.678 5.338 4.660 -0.000 0.000 0.336 123 W C 0.295 176.736 176.519 -0.130 0.000 1.173 123 W CA -0.232 57.045 57.345 -0.114 0.000 1.185 123 W CB 2.432 31.795 29.460 -0.162 0.000 1.425 123 W HN 0.937 nan 8.180 nan 0.000 0.536 124 G N 0.824 109.571 108.800 -0.089 0.000 2.379 124 G HA2 0.653 4.613 3.960 -0.000 0.000 0.327 124 G HA3 0.653 4.613 3.960 -0.000 0.000 0.327 124 G C -2.128 172.662 174.900 -0.184 0.000 1.145 124 G CA -0.504 44.568 45.100 -0.046 0.000 0.905 124 G HN 0.436 nan 8.290 nan 0.000 0.466 125 W N 0.853 122.231 121.300 0.132 0.000 2.936 125 W HA 0.539 5.199 4.660 -0.000 0.000 0.338 125 W C -0.816 175.813 176.519 0.184 0.000 1.121 125 W CA -0.924 56.506 57.345 0.141 0.000 1.209 125 W CB 2.473 31.996 29.460 0.107 0.000 1.420 125 W HN 0.452 nan 8.180 nan 0.000 0.516 126 L N 3.020 124.559 121.223 0.528 0.000 2.298 126 L HA 0.930 5.270 4.340 -0.000 0.000 0.284 126 L C -0.178 176.966 176.870 0.456 0.000 1.013 126 L CA -0.054 55.075 54.840 0.482 0.000 0.824 126 L CB 0.510 42.874 42.059 0.509 0.000 1.221 126 L HN 0.454 nan 8.230 nan 0.000 0.418 127 G N 3.175 112.211 108.800 0.394 0.000 2.816 127 G HA2 0.554 4.514 3.960 -0.000 0.000 0.288 127 G HA3 0.554 4.514 3.960 -0.000 0.000 0.288 127 G C -1.890 173.233 174.900 0.372 0.000 1.334 127 G CA -0.569 44.719 45.100 0.314 0.000 0.978 127 G HN 0.461 nan 8.290 nan 0.000 0.493 128 F N 1.096 121.135 119.950 0.149 0.000 2.467 128 F HA 0.511 5.038 4.527 -0.000 0.000 0.336 128 F C -0.303 175.545 175.800 0.080 0.000 1.123 128 F CA -1.430 56.656 58.000 0.143 0.000 0.964 128 F CB 2.026 41.098 39.000 0.121 0.000 1.136 128 F HN 0.330 nan 8.300 nan 0.000 0.447 129 N N 6.091 124.423 118.700 -0.612 0.000 2.437 129 N HA 0.141 4.881 4.740 -0.000 0.000 0.243 129 N C 0.616 175.688 175.510 -0.730 0.000 1.041 129 N CA 0.073 52.848 53.050 -0.458 0.000 0.940 129 N CB 1.000 39.330 38.487 -0.262 0.000 1.133 129 N HN 0.790 nan 8.380 nan 0.000 0.506 130 K N 2.173 122.354 120.400 -0.365 0.000 2.097 130 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 130 K C 1.318 177.831 176.600 -0.144 0.000 1.049 130 K CA 1.246 57.436 56.287 -0.162 0.000 0.933 130 K CB 0.232 32.748 32.500 0.026 0.000 0.717 130 K HN 0.625 nan 8.250 nan 0.000 0.442 131 E N 0.642 120.765 120.200 -0.128 0.000 2.047 131 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 131 E C 1.874 178.416 176.600 -0.096 0.000 0.987 131 E CA 0.947 57.297 56.400 -0.084 0.000 0.799 131 E CB 0.288 29.951 29.700 -0.061 0.000 0.752 131 E HN 0.071 nan 8.360 nan 0.000 0.449 132 R N -0.640 119.782 120.500 -0.130 0.000 2.246 132 R HA 0.089 4.429 4.340 -0.000 0.000 0.199 132 R C 1.132 177.332 176.300 -0.167 0.000 0.984 132 R CA 0.816 56.869 56.100 -0.077 0.000 1.015 132 R CB -0.005 30.284 30.300 -0.019 0.000 0.930 132 R HN 0.344 nan 8.270 nan 0.000 0.475 133 G N 1.813 110.408 108.800 -0.342 0.000 2.272 133 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.280 133 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.280 133 G C -0.473 174.102 174.900 -0.542 0.000 1.067 133 G CA 0.827 45.688 45.100 -0.398 0.000 0.902 133 G HN 0.531 nan 8.290 nan 0.000 0.500 134 H N -2.173 116.672 119.070 -0.375 0.000 2.990 134 H HA 0.637 5.193 4.556 -0.000 0.000 0.343 134 H C 0.432 175.710 175.328 -0.084 0.000 1.270 134 H CA -1.158 54.838 56.048 -0.087 0.000 1.118 134 H CB 1.052 30.762 29.762 -0.086 0.000 1.861 134 H HN 0.166 nan 8.280 nan 0.000 0.544 135 L N 1.077 122.486 121.223 0.311 0.000 2.453 135 L HA 0.338 4.678 4.340 -0.000 0.000 0.261 135 L C -0.188 176.836 176.870 0.257 0.000 1.179 135 L CA 0.155 55.220 54.840 0.374 0.000 0.813 135 L CB 0.748 43.109 42.059 0.503 0.000 1.110 135 L HN 0.502 nan 8.230 nan 0.000 0.466 136 Q N 1.276 121.305 119.800 0.382 0.000 2.386 136 Q HA 0.507 4.847 4.340 -0.000 0.000 0.274 136 Q C -1.689 174.564 176.000 0.422 0.000 1.011 136 Q CA -0.586 55.417 55.803 0.335 0.000 0.867 136 Q CB 2.639 31.474 28.738 0.161 0.000 1.409 136 Q HN 0.506 nan 8.270 nan 0.000 0.395 137 I N 1.976 122.797 120.570 0.418 0.000 2.412 137 I HA 0.809 4.979 4.170 -0.000 0.000 0.296 137 I C -0.476 175.795 176.117 0.257 0.000 0.987 137 I CA -0.486 61.024 61.300 0.349 0.000 1.180 137 I CB 1.827 40.017 38.000 0.316 0.000 1.340 137 I HN 0.687 nan 8.210 nan 0.000 0.455 138 A N 4.577 127.556 122.820 0.266 0.000 2.572 138 A HA 0.911 5.231 4.320 -0.000 0.000 0.295 138 A C -1.336 176.412 177.584 0.272 0.000 1.072 138 A CA -0.598 51.573 52.037 0.224 0.000 0.691 138 A CB 1.720 20.829 19.000 0.183 0.000 1.291 138 A HN 0.749 nan 8.150 nan 0.000 0.404 139 A N 0.157 123.106 122.820 0.215 0.000 2.342 139 A HA 0.674 4.994 4.320 -0.000 0.000 0.323 139 A C -0.534 177.193 177.584 0.240 0.000 1.125 139 A CA -0.401 51.772 52.037 0.226 0.000 0.785 139 A CB 0.641 19.723 19.000 0.136 0.000 1.221 139 A HN 1.241 nan 8.150 nan 0.000 0.463 140 C N 3.561 123.055 119.300 0.324 0.000 2.455 140 C HA 0.733 5.192 4.460 -0.000 0.000 0.320 140 C C -2.342 172.811 174.990 0.271 0.000 1.226 140 C CA -0.996 58.188 59.018 0.277 0.000 1.569 140 C CB 1.641 29.567 27.740 0.310 0.000 2.200 140 C HN 0.755 nan 8.230 nan 0.000 0.491 141 P HA 0.185 nan 4.420 nan 0.000 0.278 141 P C 0.031 177.478 177.300 0.244 0.000 1.238 141 P CA 0.493 63.686 63.100 0.155 0.000 0.794 141 P CB 0.665 32.421 31.700 0.093 0.000 0.955 142 N N 1.487 120.304 118.700 0.196 0.000 1.194 142 N HA -0.299 4.441 4.740 -0.000 0.000 0.131 142 N C 1.025 177.065 175.510 0.884 0.000 0.688 142 N CA 2.296 55.587 53.050 0.402 0.000 0.927 142 N CB -1.878 36.839 38.487 0.382 0.000 1.224 142 N HN 0.622 nan 8.380 nan 0.000 0.529 143 A N 0.412 123.671 122.820 0.732 0.000 2.430 143 A HA 0.202 4.522 4.320 -0.000 0.000 0.243 143 A C -0.522 177.136 177.584 0.124 0.000 1.254 143 A CA -0.059 52.205 52.037 0.378 0.000 0.914 143 A CB 0.108 19.083 19.000 -0.041 0.000 0.998 143 A HN 0.487 nan 8.150 nan 0.000 0.515 144 D N 2.933 123.446 120.400 0.189 0.000 2.531 144 D HA 0.160 4.800 4.640 -0.000 0.000 0.239 144 D C -2.203 174.065 176.300 -0.053 0.000 1.144 144 D CA -0.556 53.484 54.000 0.066 0.000 0.869 144 D CB 0.646 41.501 40.800 0.091 0.000 1.160 144 D HN 0.299 nan 8.370 nan 0.000 0.484 145 P HA 0.013 nan 4.420 nan 0.000 0.278 145 P C 0.734 177.832 177.300 -0.336 0.000 1.238 145 P CA -0.644 62.277 63.100 -0.298 0.000 0.794 145 P CB 1.258 32.791 31.700 -0.280 0.000 0.955 146 L N 2.854 123.710 121.223 -0.611 0.000 1.976 146 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 146 L C 2.797 179.448 176.870 -0.366 0.000 1.071 146 L CA 2.045 56.521 54.840 -0.607 0.000 0.746 146 L CB -1.300 40.072 42.059 -1.145 0.000 0.890 146 L HN 0.445 nan 8.230 nan 0.000 0.432 147 Q N -0.932 118.651 119.800 -0.362 0.000 2.050 147 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 147 Q C 2.005 177.911 176.000 -0.157 0.000 0.980 147 Q CA 1.729 57.401 55.803 -0.218 0.000 0.840 147 Q CB -0.538 28.083 28.738 -0.195 0.000 0.898 147 Q HN 0.652 nan 8.270 nan 0.000 0.424 148 G N -0.637 108.065 108.800 -0.165 0.000 2.448 148 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 148 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 148 G C 1.335 176.183 174.900 -0.087 0.000 1.127 148 G CA 1.420 46.451 45.100 -0.114 0.000 0.766 148 G HN 0.568 nan 8.290 nan 0.000 0.552 149 T N -3.603 110.894 114.554 -0.096 0.000 2.990 149 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 149 T C 1.949 176.619 174.700 -0.050 0.000 1.041 149 T CA 1.402 63.468 62.100 -0.058 0.000 1.010 149 T CB 0.339 69.184 68.868 -0.039 0.000 1.003 149 T HN 0.293 nan 8.240 nan 0.000 0.499 150 T N -3.147 111.364 114.554 -0.072 0.000 2.969 150 T HA 0.528 4.878 4.350 -0.000 0.000 0.258 150 T C 1.942 176.609 174.700 -0.054 0.000 0.962 150 T CA 0.826 62.895 62.100 -0.051 0.000 0.903 150 T CB 0.096 68.936 68.868 -0.047 0.000 1.177 150 T HN 0.909 nan 8.240 nan 0.000 0.511 151 G N 1.620 110.377 108.800 -0.072 0.000 2.217 151 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.246 151 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.246 151 G C -0.045 174.820 174.900 -0.059 0.000 0.990 151 G CA 0.068 45.132 45.100 -0.060 0.000 0.627 151 G HN 0.539 nan 8.290 nan 0.000 0.522 152 L N 1.772 122.955 121.223 -0.068 0.000 2.426 152 L HA 0.358 4.698 4.340 -0.000 0.000 0.271 152 L C 1.055 177.892 176.870 -0.055 0.000 1.169 152 L CA -0.332 54.482 54.840 -0.042 0.000 0.836 152 L CB 0.372 42.416 42.059 -0.024 0.000 1.112 152 L HN 0.064 nan 8.230 nan 0.000 0.465 153 I N 5.211 125.804 120.570 0.037 0.000 2.396 153 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 153 I C -1.821 174.310 176.117 0.024 0.000 1.056 153 I CA -2.391 58.928 61.300 0.031 0.000 1.365 153 I CB 0.698 38.777 38.000 0.131 0.000 1.407 153 I HN 0.255 nan 8.210 nan 0.000 0.509 154 P HA 0.178 nan 4.420 nan 0.000 0.271 154 P C 0.153 177.539 177.300 0.143 0.000 1.220 154 P CA -0.029 63.008 63.100 -0.105 0.000 0.768 154 P CB 1.647 33.033 31.700 -0.524 0.000 0.848 155 L N 2.116 123.522 121.223 0.306 0.000 2.586 155 L HA 0.314 4.654 4.340 -0.000 0.000 0.204 155 L C 0.644 177.692 176.870 0.297 0.000 1.053 155 L CA 0.266 55.279 54.840 0.289 0.000 0.856 155 L CB 0.038 42.291 42.059 0.323 0.000 1.192 155 L HN 0.262 nan 8.230 nan 0.000 0.484 156 L N 0.378 121.825 121.223 0.374 0.000 2.438 156 L HA 0.786 5.126 4.340 -0.000 0.000 0.270 156 L C -0.675 176.292 176.870 0.161 0.000 0.972 156 L CA -0.275 54.694 54.840 0.216 0.000 0.831 156 L CB 1.773 43.900 42.059 0.113 0.000 1.273 156 L HN -0.042 nan 8.230 nan 0.000 0.405 157 G N 5.537 114.222 108.800 -0.191 0.000 2.513 157 G HA2 0.655 4.615 3.960 -0.000 0.000 0.317 157 G HA3 0.655 4.615 3.960 -0.000 0.000 0.317 157 G C -1.293 173.382 174.900 -0.375 0.000 1.277 157 G CA -0.438 44.081 45.100 -0.967 0.000 0.955 157 G HN 0.448 nan 8.290 nan 0.000 0.484 158 I N 2.481 122.769 120.570 -0.470 0.000 2.382 158 I HA 0.186 4.356 4.170 -0.000 0.000 0.285 158 I C -0.817 174.909 176.117 -0.651 0.000 1.007 158 I CA -0.764 60.298 61.300 -0.397 0.000 1.142 158 I CB 1.546 39.307 38.000 -0.398 0.000 1.289 158 I HN 0.404 nan 8.210 nan 0.000 0.453 159 D N 6.169 125.839 120.400 -1.216 0.000 2.343 159 D HA 0.155 4.795 4.640 -0.000 0.000 0.255 159 D C 0.780 176.679 176.300 -0.670 0.000 1.187 159 D CA -0.016 52.904 54.000 -1.800 0.000 0.875 159 D CB 1.361 40.728 40.800 -2.389 0.000 1.136 159 D HN 0.376 nan 8.370 nan 0.000 0.469 160 V N 1.384 121.001 119.914 -0.495 0.000 3.214 160 V HA 0.374 4.494 4.120 -0.000 0.000 0.330 160 V C 0.332 176.412 176.094 -0.023 0.000 1.403 160 V CA -1.013 61.239 62.300 -0.081 0.000 1.143 160 V CB -1.143 30.647 31.823 -0.056 0.000 1.098 160 V HN 0.288 nan 8.190 nan 0.000 0.463 161 W N 1.794 122.776 121.300 -0.531 0.000 2.170 161 W HA 0.292 4.952 4.660 -0.000 0.000 0.342 161 W C 1.626 177.749 176.519 -0.660 0.000 1.294 161 W CA 0.263 57.262 57.345 -0.578 0.000 1.246 161 W CB 0.459 29.348 29.460 -0.953 0.000 1.156 161 W HN 0.238 nan 8.180 nan 0.000 0.572 162 E N 0.447 120.421 120.200 -0.377 0.000 2.153 162 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 162 E C 1.936 178.163 176.600 -0.622 0.000 0.988 162 E CA 1.549 57.540 56.400 -0.681 0.000 0.811 162 E CB -0.290 29.142 29.700 -0.448 0.000 0.746 162 E HN 0.648 nan 8.360 nan 0.000 0.466 163 H N -0.590 118.299 119.070 -0.301 0.000 2.518 163 H HA 0.126 4.682 4.556 0.000 0.000 0.289 163 H C 1.728 176.762 175.328 -0.489 0.000 1.051 163 H CA 0.799 56.635 56.048 -0.353 0.000 1.280 163 H CB 0.008 29.481 29.762 -0.482 0.000 1.380 163 H HN 0.105 nan 8.280 nan 0.000 0.566 164 A N 0.643 123.152 122.820 -0.520 0.000 2.167 164 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 164 A C 1.337 178.739 177.584 -0.302 0.000 1.151 164 A CA 0.803 52.624 52.037 -0.360 0.000 0.735 164 A CB -0.525 18.287 19.000 -0.314 0.000 0.802 164 A HN 0.786 nan 8.150 nan 0.000 0.467 165 Y N -7.919 112.160 120.300 -0.367 0.000 2.580 165 Y HA 0.274 4.824 4.550 0.000 0.000 0.290 165 Y C 1.443 177.337 175.900 -0.009 0.000 0.981 165 Y CA -0.394 57.537 58.100 -0.283 0.000 1.120 165 Y CB -0.249 37.744 38.460 -0.779 0.000 1.415 165 Y HN -0.035 nan 8.280 nan 0.000 0.588 166 Y N 2.092 122.110 120.300 -0.470 0.000 2.151 166 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 166 Y C 2.105 177.975 175.900 -0.049 0.000 1.166 166 Y CA 2.462 60.434 58.100 -0.214 0.000 1.163 166 Y CB -0.213 38.068 38.460 -0.297 0.000 0.974 166 Y HN 0.258 nan 8.280 nan 0.000 0.511 167 L N -0.476 120.778 121.223 0.051 0.000 2.127 167 L HA -0.279 4.061 4.340 -0.000 0.000 0.211 167 L C 2.482 179.306 176.870 -0.075 0.000 1.089 167 L CA 2.007 56.854 54.840 0.011 0.000 0.757 167 L CB -0.413 41.662 42.059 0.026 0.000 0.899 167 L HN 0.343 nan 8.230 nan 0.000 0.434 168 Q N -1.275 118.466 119.800 -0.099 0.000 2.287 168 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 168 Q C 1.547 177.292 176.000 -0.426 0.000 0.946 168 Q CA 0.622 56.255 55.803 -0.283 0.000 0.868 168 Q CB 0.221 28.738 28.738 -0.368 0.000 0.967 168 Q HN 0.466 nan 8.270 nan 0.000 0.516 169 Y N 0.318 120.626 120.300 0.014 0.000 2.458 169 Y HA 0.220 4.769 4.550 -0.000 0.000 0.256 169 Y C 0.380 176.220 175.900 -0.099 0.000 1.159 169 Y CA -0.346 57.761 58.100 0.013 0.000 1.261 169 Y CB 0.652 39.173 38.460 0.101 0.000 1.119 169 Y HN -0.004 nan 8.280 nan 0.000 0.524 170 K N 0.338 120.584 120.400 -0.257 0.000 1.882 170 K HA -0.322 3.998 4.320 -0.000 0.000 0.199 170 K C 1.020 177.303 176.600 -0.529 0.000 1.562 170 K CA 1.746 57.526 56.287 -0.844 0.000 0.515 170 K CB -1.362 30.868 32.500 -0.449 0.000 0.682 170 K HN 0.426 nan 8.250 nan 0.000 0.843 171 N N 0.873 119.450 118.700 -0.206 0.000 2.457 171 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 171 N C 0.154 175.761 175.510 0.161 0.000 1.050 171 N CA 1.102 54.267 53.050 0.193 0.000 0.906 171 N CB -0.013 38.583 38.487 0.181 0.000 0.968 171 N HN 0.183 nan 8.380 nan 0.000 0.445 172 V N 2.491 122.458 119.914 0.088 0.000 2.157 172 V HA 0.103 4.223 4.120 -0.000 0.000 0.241 172 V C 1.883 177.950 176.094 -0.046 0.000 1.349 172 V CA -0.171 62.156 62.300 0.044 0.000 1.319 172 V CB -0.631 31.226 31.823 0.057 0.000 1.421 172 V HN 0.271 nan 8.190 nan 0.000 0.501 173 R N 4.042 124.454 120.500 -0.146 0.000 2.105 173 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 173 R C -0.571 175.544 176.300 -0.308 0.000 1.135 173 R CA 1.648 57.468 56.100 -0.466 0.000 0.967 173 R CB -0.660 29.416 30.300 -0.374 0.000 0.861 173 R HN 0.497 nan 8.270 nan 0.000 0.442 174 P HA -0.112 nan 4.420 nan 0.000 0.218 174 P C 0.280 177.478 177.300 -0.168 0.000 1.148 174 P CA 1.269 64.283 63.100 -0.145 0.000 0.822 174 P CB 0.003 31.655 31.700 -0.080 0.000 0.784 175 D N -2.040 118.264 120.400 -0.161 0.000 2.144 175 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 175 D C 1.828 177.791 176.300 -0.562 0.000 0.978 175 D CA 1.051 54.945 54.000 -0.177 0.000 0.833 175 D CB -0.916 39.925 40.800 0.070 0.000 0.961 175 D HN 0.272 nan 8.370 nan 0.000 0.470 176 Y N 0.865 120.591 120.300 -0.957 0.000 2.145 176 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 176 Y C 2.077 177.618 175.900 -0.598 0.000 1.145 176 Y CA 1.028 58.439 58.100 -1.149 0.000 1.148 176 Y CB -0.097 37.851 38.460 -0.853 0.000 0.981 176 Y HN -0.119 nan 8.280 nan 0.000 0.507 177 L N 0.856 121.693 121.223 -0.643 0.000 2.046 177 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 177 L C 2.314 178.990 176.870 -0.323 0.000 1.077 177 L CA 1.920 56.397 54.840 -0.605 0.000 0.747 177 L CB -1.076 40.782 42.059 -0.335 0.000 0.896 177 L HN 0.302 nan 8.230 nan 0.000 0.432 178 K N -0.406 119.901 120.400 -0.155 0.000 2.032 178 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 178 K C 2.137 178.761 176.600 0.041 0.000 1.048 178 K CA 1.725 58.033 56.287 0.036 0.000 0.927 178 K CB -0.265 32.232 32.500 -0.005 0.000 0.712 178 K HN 0.331 nan 8.250 nan 0.000 0.441 179 A N 0.823 123.588 122.820 -0.090 0.000 1.877 179 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 179 A C 2.187 179.704 177.584 -0.111 0.000 1.186 179 A CA 1.479 53.525 52.037 0.014 0.000 0.620 179 A CB -0.674 18.402 19.000 0.126 0.000 0.822 179 A HN 0.386 nan 8.150 nan 0.000 0.443 180 I N -1.608 118.764 120.570 -0.329 0.000 2.423 180 I HA -0.290 3.880 4.170 -0.000 0.000 0.254 180 I C 2.040 177.925 176.117 -0.387 0.000 1.151 180 I CA 1.252 62.304 61.300 -0.414 0.000 1.421 180 I CB -0.124 37.454 38.000 -0.704 0.000 1.079 180 I HN 0.616 nan 8.210 nan 0.000 0.431 181 W N 0.899 122.083 121.300 -0.192 0.000 2.387 181 W HA -0.191 4.469 4.660 0.000 0.000 0.272 181 W C 2.196 178.672 176.519 -0.071 0.000 1.224 181 W CA 0.548 57.843 57.345 -0.084 0.000 1.210 181 W CB -0.549 28.881 29.460 -0.050 0.000 1.125 181 W HN 0.188 nan 8.180 nan 0.000 0.572 182 N N 0.045 118.714 118.700 -0.052 0.000 2.459 182 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 182 N C 1.326 176.701 175.510 -0.225 0.000 1.046 182 N CA 1.624 54.531 53.050 -0.238 0.000 0.904 182 N CB -0.029 37.957 38.487 -0.836 0.000 0.964 182 N HN 0.233 nan 8.380 nan 0.000 0.444 183 V N -2.107 117.686 119.914 -0.202 0.000 3.276 183 V HA 0.314 4.434 4.120 -0.000 0.000 0.319 183 V C 0.456 176.443 176.094 -0.178 0.000 1.427 183 V CA -0.472 61.731 62.300 -0.162 0.000 1.102 183 V CB -0.004 31.725 31.823 -0.157 0.000 1.020 183 V HN -0.146 nan 8.190 nan 0.000 0.456 184 I N 3.237 123.702 120.570 -0.175 0.000 2.598 184 I HA 0.165 4.335 4.170 -0.000 0.000 0.284 184 I C 0.599 176.503 176.117 -0.355 0.000 1.140 184 I CA 0.571 61.659 61.300 -0.354 0.000 1.420 184 I CB 0.040 37.738 38.000 -0.503 0.000 1.387 184 I HN 0.283 nan 8.210 nan 0.000 0.553 185 N N 6.577 125.082 118.700 -0.324 0.000 2.663 185 N HA 0.022 4.762 4.740 -0.000 0.000 0.250 185 N C 0.648 176.054 175.510 -0.173 0.000 1.129 185 N CA -0.204 52.751 53.050 -0.159 0.000 0.995 185 N CB 0.048 38.495 38.487 -0.066 0.000 1.324 185 N HN 0.456 nan 8.380 nan 0.000 0.512 186 W N 1.272 122.612 121.300 0.067 0.000 2.468 186 W HA -0.027 4.633 4.660 0.000 0.000 0.262 186 W C 2.016 178.561 176.519 0.043 0.000 1.241 186 W CA 0.046 57.429 57.345 0.062 0.000 1.232 186 W CB 0.278 29.758 29.460 0.033 0.000 1.124 186 W HN 0.567 nan 8.180 nan 0.000 0.597 187 E N 0.746 121.066 120.200 0.201 0.000 2.072 187 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 187 E C 2.182 178.852 176.600 0.116 0.000 0.985 187 E CA 1.202 57.686 56.400 0.140 0.000 0.801 187 E CB -0.427 29.332 29.700 0.099 0.000 0.750 187 E HN 0.209 nan 8.360 nan 0.000 0.452 188 N N 0.405 119.157 118.700 0.086 0.000 2.142 188 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 188 N C 1.936 177.501 175.510 0.092 0.000 1.023 188 N CA 1.260 54.354 53.050 0.074 0.000 0.852 188 N CB 0.059 38.577 38.487 0.051 0.000 0.998 188 N HN 0.064 nan 8.380 nan 0.000 0.424 189 V N 1.058 121.027 119.914 0.091 0.000 2.343 189 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 189 V C 2.392 178.620 176.094 0.223 0.000 1.051 189 V CA 1.956 64.343 62.300 0.145 0.000 1.036 189 V CB -1.023 30.872 31.823 0.121 0.000 0.654 189 V HN 0.389 nan 8.190 nan 0.000 0.451 190 T N -0.479 114.214 114.554 0.232 0.000 2.746 190 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 190 T C 1.832 176.647 174.700 0.191 0.000 1.039 190 T CA 1.733 63.963 62.100 0.216 0.000 1.142 190 T CB -0.230 68.737 68.868 0.166 0.000 0.866 190 T HN 0.586 nan 8.240 nan 0.000 0.444 191 E N 0.665 120.944 120.200 0.132 0.000 2.077 191 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 191 E C 2.562 179.203 176.600 0.068 0.000 0.989 191 E CA 0.897 57.348 56.400 0.085 0.000 0.800 191 E CB -0.070 29.670 29.700 0.067 0.000 0.746 191 E HN 0.374 nan 8.360 nan 0.000 0.452 192 R N -0.416 120.139 120.500 0.093 0.000 2.092 192 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 192 R C 2.257 178.582 176.300 0.043 0.000 1.119 192 R CA 1.350 57.492 56.100 0.069 0.000 0.970 192 R CB -0.323 30.039 30.300 0.104 0.000 0.864 192 R HN 0.300 nan 8.270 nan 0.000 0.440 193 Y N 0.737 121.024 120.300 -0.021 0.000 2.163 193 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 193 Y C 2.125 177.915 175.900 -0.183 0.000 1.136 193 Y CA 1.383 59.420 58.100 -0.105 0.000 1.147 193 Y CB 0.062 38.505 38.460 -0.029 0.000 0.987 193 Y HN -0.106 nan 8.280 nan 0.000 0.509 194 M N 0.302 119.824 119.600 -0.130 0.000 2.279 194 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 194 M C 2.375 178.531 176.300 -0.239 0.000 1.062 194 M CA 1.351 56.525 55.300 -0.210 0.000 1.099 194 M CB -1.753 30.832 32.600 -0.025 0.000 1.394 194 M HN 0.509 nan 8.290 nan 0.000 0.426 195 A N -0.751 121.963 122.820 -0.176 0.000 2.019 195 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 195 A C 2.236 179.698 177.584 -0.205 0.000 1.164 195 A CA 1.488 53.440 52.037 -0.142 0.000 0.644 195 A CB -0.939 18.014 19.000 -0.079 0.000 0.805 195 A HN 0.608 nan 8.150 nan 0.000 0.449 196 C N -0.207 118.873 119.300 -0.366 0.000 2.626 196 C HA 0.165 4.625 4.460 -0.000 0.000 0.266 196 C C 1.828 176.547 174.990 -0.453 0.000 1.317 196 C CA -0.004 58.757 59.018 -0.428 0.000 1.716 196 C CB -0.686 26.571 27.740 -0.804 0.000 1.819 196 C HN 0.393 nan 8.230 nan 0.000 0.578 197 K N 1.654 121.794 120.400 -0.434 0.000 2.487 197 K HA 0.105 4.425 4.320 -0.000 0.000 0.192 197 K C 0.692 177.193 176.600 -0.166 0.000 1.027 197 K CA 0.356 56.454 56.287 -0.315 0.000 1.054 197 K CB 0.046 32.380 32.500 -0.277 0.000 0.824 197 K HN 0.637 nan 8.250 nan 0.000 0.510 198 K N 0.000 120.317 120.400 -0.138 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 198 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543