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 1n0j_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT 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 0.000 176.457 176.600 -0.239 0.000 0.988 1 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.156 0.000 1.064 2 H N 0.016 119.068 119.070 -0.030 0.000 2.492 2 H HA 0.705 5.261 4.556 -0.000 0.000 0.345 2 H C -1.120 174.152 175.328 -0.093 0.000 1.136 2 H CA -0.486 55.525 56.048 -0.061 0.000 1.202 2 H CB 2.163 31.825 29.762 -0.168 0.000 1.524 2 H HN 0.044 nan 8.280 nan 0.000 0.506 3 S N 2.119 117.865 115.700 0.078 0.000 2.526 3 S HA 0.220 4.690 4.470 -0.000 0.000 0.293 3 S C -0.935 173.709 174.600 0.074 0.000 1.092 3 S CA -0.821 57.401 58.200 0.038 0.000 0.980 3 S CB 1.612 64.844 63.200 0.053 0.000 1.048 3 S HN 0.458 nan 8.310 nan 0.000 0.483 4 L N 5.754 126.963 121.223 -0.022 0.000 2.500 4 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 4 L C -2.030 174.873 176.870 0.055 0.000 1.149 4 L CA -0.932 53.858 54.840 -0.083 0.000 0.897 4 L CB -0.144 41.781 42.059 -0.224 0.000 1.178 4 L HN 0.354 nan 8.230 nan 0.000 0.473 5 P HA 0.084 nan 4.420 nan 0.000 0.272 5 P C -1.192 176.227 177.300 0.198 0.000 1.223 5 P CA -0.287 62.934 63.100 0.202 0.000 0.784 5 P CB 0.563 32.431 31.700 0.281 0.000 0.923 6 D N 1.579 122.022 120.400 0.072 0.000 2.350 6 D HA 0.129 4.769 4.640 -0.000 0.000 0.249 6 D C 0.432 176.586 176.300 -0.243 0.000 1.119 6 D CA -0.228 53.743 54.000 -0.048 0.000 0.886 6 D CB 0.745 41.495 40.800 -0.082 0.000 1.195 6 D HN 0.220 nan 8.370 nan 0.000 0.437 7 L N 4.631 125.476 121.223 -0.632 0.000 2.540 7 L HA 0.061 4.401 4.340 -0.000 0.000 0.276 7 L C -1.339 175.097 176.870 -0.723 0.000 1.212 7 L CA -0.603 53.687 54.840 -0.916 0.000 0.893 7 L CB 0.380 41.670 42.059 -1.282 0.000 1.138 7 L HN 0.274 nan 8.230 nan 0.000 0.491 8 P HA 0.046 nan 4.420 nan 0.000 0.255 8 P C -1.523 175.580 177.300 -0.329 0.000 1.427 8 P CA 0.355 63.201 63.100 -0.423 0.000 0.863 8 P CB -0.403 31.171 31.700 -0.211 0.000 1.444 9 Y N -3.607 116.587 120.300 -0.176 0.000 2.641 9 Y HA 0.532 5.081 4.550 -0.000 0.000 0.333 9 Y C -0.727 175.021 175.900 -0.252 0.000 1.174 9 Y CA -1.881 56.123 58.100 -0.159 0.000 1.057 9 Y CB 0.022 38.420 38.460 -0.103 0.000 1.322 9 Y HN -0.308 nan 8.280 nan 0.000 0.457 10 D N 0.207 120.599 120.400 -0.012 0.000 2.362 10 D HA 0.112 4.752 4.640 -0.000 0.000 0.242 10 D C 0.445 176.727 176.300 -0.030 0.000 1.132 10 D CA -0.018 53.890 54.000 -0.152 0.000 0.907 10 D CB 0.625 41.382 40.800 -0.071 0.000 1.195 10 D HN 0.522 nan 8.370 nan 0.000 0.429 11 Y N 1.520 121.833 120.300 0.022 0.000 2.181 11 Y HA -0.078 4.472 4.550 -0.000 0.000 0.284 11 Y C 2.458 178.392 175.900 0.057 0.000 1.179 11 Y CA 1.561 59.684 58.100 0.037 0.000 1.179 11 Y CB -0.823 37.643 38.460 0.010 0.000 0.973 11 Y HN 0.587 nan 8.280 nan 0.000 0.519 12 G N -1.143 107.774 108.800 0.196 0.000 2.650 12 G HA2 0.038 3.997 3.960 -0.000 0.000 0.214 12 G HA3 0.038 3.997 3.960 -0.000 0.000 0.214 12 G C 1.792 176.737 174.900 0.075 0.000 1.136 12 G CA 0.532 45.703 45.100 0.117 0.000 0.789 12 G HN 0.465 nan 8.290 nan 0.000 0.536 13 A N 0.390 123.250 122.820 0.067 0.000 2.121 13 A HA 0.203 4.523 4.320 -0.000 0.000 0.218 13 A C 1.932 179.496 177.584 -0.035 0.000 1.154 13 A CA 0.628 52.670 52.037 0.010 0.000 0.679 13 A CB -0.161 18.839 19.000 0.000 0.000 0.795 13 A HN 0.376 nan 8.150 nan 0.000 0.458 14 L N -0.108 121.102 121.223 -0.023 0.000 2.700 14 L HA 0.161 4.501 4.340 -0.000 0.000 0.234 14 L C 0.059 176.995 176.870 0.110 0.000 1.156 14 L CA -0.469 54.379 54.840 0.013 0.000 0.946 14 L CB -0.054 41.975 42.059 -0.050 0.000 1.216 14 L HN 0.182 nan 8.230 nan 0.000 0.493 15 E N 2.404 122.635 120.200 0.052 0.000 2.436 15 E HA -0.008 4.342 4.350 -0.000 0.000 0.262 15 E C -1.431 175.096 176.600 -0.122 0.000 1.063 15 E CA -0.854 55.541 56.400 -0.008 0.000 0.944 15 E CB 0.648 30.346 29.700 -0.003 0.000 0.950 15 E HN 0.023 nan 8.360 nan 0.000 0.444 16 P HA -0.035 nan 4.420 nan 0.000 0.249 16 P C 0.583 177.773 177.300 -0.184 0.000 1.241 16 P CA 0.703 63.662 63.100 -0.234 0.000 0.781 16 P CB 0.241 31.807 31.700 -0.224 0.000 1.088 17 H N 0.436 119.567 119.070 0.103 0.000 2.317 17 H HA 0.176 4.732 4.556 -0.000 0.000 0.304 17 H C 1.123 176.594 175.328 0.239 0.000 1.067 17 H CA 0.859 56.997 56.048 0.150 0.000 1.352 17 H CB 0.157 29.967 29.762 0.079 0.000 1.398 17 H HN 0.207 nan 8.280 nan 0.000 0.510 18 I N 2.680 123.433 120.570 0.305 0.000 2.436 18 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 18 I C -0.178 176.065 176.117 0.209 0.000 1.010 18 I CA -1.058 60.432 61.300 0.318 0.000 1.098 18 I CB 1.860 40.056 38.000 0.327 0.000 1.266 18 I HN 0.139 nan 8.210 nan 0.000 0.434 19 N N 4.930 123.736 118.700 0.176 0.000 2.445 19 N HA 0.310 5.050 4.740 -0.000 0.000 0.264 19 N C 0.818 176.398 175.510 0.117 0.000 1.227 19 N CA -0.213 52.901 53.050 0.107 0.000 0.963 19 N CB 1.178 39.697 38.487 0.053 0.000 1.188 19 N HN 0.666 nan 8.380 nan 0.000 0.491 20 A N 0.262 123.136 122.820 0.090 0.000 1.940 20 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 20 A C 2.018 179.628 177.584 0.044 0.000 1.176 20 A CA 1.570 53.665 52.037 0.097 0.000 0.631 20 A CB -0.967 18.085 19.000 0.087 0.000 0.814 20 A HN 0.860 nan 8.150 nan 0.000 0.446 21 Q N -0.582 119.235 119.800 0.028 0.000 2.079 21 Q HA -0.099 4.240 4.340 -0.000 0.000 0.200 21 Q C 2.054 178.061 176.000 0.013 0.000 0.974 21 Q CA 1.307 57.107 55.803 -0.006 0.000 0.840 21 Q CB -0.189 28.551 28.738 0.002 0.000 0.898 21 Q HN 0.748 nan 8.270 nan 0.000 0.430 22 I N 0.454 121.068 120.570 0.074 0.000 2.163 22 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 22 I C 2.420 178.652 176.117 0.191 0.000 1.085 22 I CA 0.960 62.340 61.300 0.133 0.000 1.347 22 I CB -0.270 37.839 38.000 0.180 0.000 1.044 22 I HN 0.322 nan 8.210 nan 0.000 0.408 23 M N -0.003 119.709 119.600 0.187 0.000 2.108 23 M HA -0.242 4.238 4.480 -0.000 0.000 0.261 23 M C 2.312 178.571 176.300 -0.069 0.000 1.066 23 M CA 1.853 57.270 55.300 0.196 0.000 1.107 23 M CB -1.159 31.601 32.600 0.266 0.000 1.356 23 M HN 0.351 nan 8.290 nan 0.000 0.406 24 Q N -0.112 119.430 119.800 -0.430 0.000 2.016 24 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 24 Q C 2.271 178.097 176.000 -0.291 0.000 0.978 24 Q CA 1.242 56.544 55.803 -0.835 0.000 0.833 24 Q CB -0.328 28.002 28.738 -0.680 0.000 0.895 24 Q HN 0.486 nan 8.270 nan 0.000 0.427 25 L N -0.296 120.865 121.223 -0.103 0.000 1.970 25 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 25 L C 2.520 179.476 176.870 0.144 0.000 1.071 25 L CA 1.703 56.534 54.840 -0.014 0.000 0.751 25 L CB -0.844 41.236 42.059 0.034 0.000 0.889 25 L HN 0.382 nan 8.230 nan 0.000 0.432 26 H N -1.510 117.678 119.070 0.198 0.000 2.321 26 H HA -0.290 4.266 4.556 -0.000 0.000 0.295 26 H C 2.446 178.011 175.328 0.395 0.000 1.102 26 H CA 1.970 58.229 56.048 0.352 0.000 1.266 26 H CB 0.199 30.292 29.762 0.552 0.000 1.363 26 H HN 0.346 nan 8.280 nan 0.000 0.492 27 H N -0.250 118.977 119.070 0.262 0.000 2.276 27 H HA -0.057 4.498 4.556 -0.000 0.000 0.307 27 H C 2.476 177.856 175.328 0.087 0.000 1.061 27 H CA 2.134 58.265 56.048 0.137 0.000 1.336 27 H CB -0.241 29.424 29.762 -0.160 0.000 1.396 27 H HN 0.301 nan 8.280 nan 0.000 0.503 28 S N -1.194 114.472 115.700 -0.057 0.000 2.489 28 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 28 S C 1.738 176.238 174.600 -0.166 0.000 0.995 28 S CA 0.913 59.028 58.200 -0.141 0.000 0.934 28 S CB 0.257 63.426 63.200 -0.051 0.000 0.771 28 S HN 0.230 nan 8.310 nan 0.000 0.522 29 K N -0.240 120.055 120.400 -0.175 0.000 2.362 29 K HA 0.343 4.663 4.320 -0.000 0.000 0.203 29 K C 2.017 178.385 176.600 -0.387 0.000 1.198 29 K CA 0.380 56.496 56.287 -0.286 0.000 0.908 29 K CB -0.198 32.080 32.500 -0.370 0.000 1.236 29 K HN 0.260 nan 8.250 nan 0.000 0.487 30 H N -0.672 118.263 119.070 -0.225 0.000 2.317 30 H HA -0.031 4.525 4.556 -0.000 0.000 0.304 30 H C 1.894 176.874 175.328 -0.581 0.000 1.067 30 H CA 1.615 57.397 56.048 -0.444 0.000 1.352 30 H CB 0.028 29.529 29.762 -0.435 0.000 1.398 30 H HN 0.195 nan 8.280 nan 0.000 0.510 31 H N 1.132 120.049 119.070 -0.254 0.000 2.363 31 H HA 0.052 4.608 4.556 -0.000 0.000 0.301 31 H C 2.144 177.396 175.328 -0.126 0.000 1.074 31 H CA 1.385 57.350 56.048 -0.139 0.000 1.354 31 H CB -0.326 29.520 29.762 0.140 0.000 1.397 31 H HN 0.301 nan 8.280 nan 0.000 0.516 32 A N 1.149 123.894 122.820 -0.124 0.000 1.917 32 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 32 A C 2.738 180.237 177.584 -0.141 0.000 1.182 32 A CA 2.324 54.252 52.037 -0.183 0.000 0.633 32 A CB -1.311 17.568 19.000 -0.202 0.000 0.819 32 A HN 0.585 nan 8.150 nan 0.000 0.448 33 A N -1.333 121.353 122.820 -0.223 0.000 1.908 33 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 33 A C 2.080 179.603 177.584 -0.102 0.000 1.181 33 A CA 1.708 53.618 52.037 -0.212 0.000 0.627 33 A CB -0.774 18.025 19.000 -0.335 0.000 0.818 33 A HN 0.574 nan 8.150 nan 0.000 0.445 34 Y N 0.048 120.355 120.300 0.012 0.000 2.114 34 Y HA -0.157 4.392 4.550 -0.000 0.000 0.284 34 Y C 2.701 178.598 175.900 -0.004 0.000 1.143 34 Y CA 0.874 58.976 58.100 0.003 0.000 1.135 34 Y CB -1.217 37.239 38.460 -0.007 0.000 0.980 34 Y HN 0.083 nan 8.280 nan 0.000 0.499 35 V N 0.675 120.666 119.914 0.128 0.000 2.282 35 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 35 V C 1.799 177.862 176.094 -0.052 0.000 1.057 35 V CA 2.363 64.600 62.300 -0.105 0.000 1.032 35 V CB -0.922 30.785 31.823 -0.194 0.000 0.645 35 V HN 0.492 nan 8.190 nan 0.000 0.447 36 N N 0.301 118.989 118.700 -0.020 0.000 2.142 36 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 36 N C 1.678 177.206 175.510 0.030 0.000 1.023 36 N CA 1.233 54.280 53.050 -0.005 0.000 0.852 36 N CB -0.190 38.285 38.487 -0.020 0.000 0.998 36 N HN 0.493 nan 8.380 nan 0.000 0.424 37 N N 1.190 119.926 118.700 0.060 0.000 2.216 37 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 37 N C 1.807 177.374 175.510 0.094 0.000 1.017 37 N CA 0.378 53.483 53.050 0.092 0.000 0.861 37 N CB -0.362 38.209 38.487 0.140 0.000 0.986 37 N HN 0.165 nan 8.380 nan 0.000 0.428 38 L N 2.262 123.532 121.223 0.078 0.000 1.990 38 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 38 L C 1.636 178.550 176.870 0.074 0.000 1.072 38 L CA 1.777 56.645 54.840 0.047 0.000 0.755 38 L CB -0.996 41.027 42.059 -0.061 0.000 0.889 38 L HN 0.086 nan 8.230 nan 0.000 0.432 39 N N -0.488 118.257 118.700 0.074 0.000 2.104 39 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 39 N C 1.870 177.429 175.510 0.081 0.000 1.024 39 N CA 1.842 54.950 53.050 0.095 0.000 0.853 39 N CB -0.467 38.058 38.487 0.063 0.000 1.008 39 N HN 0.342 nan 8.380 nan 0.000 0.424 40 V N 0.981 120.937 119.914 0.069 0.000 2.427 40 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 40 V C 2.156 178.302 176.094 0.086 0.000 1.051 40 V CA 1.651 63.992 62.300 0.067 0.000 1.048 40 V CB -0.796 31.062 31.823 0.059 0.000 0.666 40 V HN 0.350 nan 8.190 nan 0.000 0.456 41 T N -0.750 113.867 114.554 0.104 0.000 2.770 41 T HA -0.154 4.196 4.350 -0.000 0.000 0.263 41 T C 1.837 176.631 174.700 0.157 0.000 1.039 41 T CA 1.327 63.506 62.100 0.131 0.000 1.142 41 T CB -0.185 68.766 68.868 0.138 0.000 0.868 41 T HN 0.516 nan 8.240 nan 0.000 0.435 42 E N 0.732 121.014 120.200 0.135 0.000 2.097 42 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 42 E C 2.344 179.032 176.600 0.147 0.000 1.000 42 E CA 1.088 57.571 56.400 0.137 0.000 0.804 42 E CB -0.058 29.717 29.700 0.124 0.000 0.740 42 E HN 0.554 nan 8.360 nan 0.000 0.454 43 E N 1.062 121.330 120.200 0.113 0.000 2.047 43 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 43 E C 1.787 178.443 176.600 0.094 0.000 0.987 43 E CA 1.065 57.519 56.400 0.089 0.000 0.799 43 E CB 0.097 29.835 29.700 0.063 0.000 0.752 43 E HN 0.091 nan 8.360 nan 0.000 0.449 44 K N -0.573 119.885 120.400 0.097 0.000 2.211 44 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 44 K C 2.062 178.699 176.600 0.061 0.000 1.050 44 K CA 1.005 57.333 56.287 0.068 0.000 0.945 44 K CB -0.201 32.334 32.500 0.059 0.000 0.732 44 K HN 0.200 nan 8.250 nan 0.000 0.451 45 Y N 1.914 122.234 120.300 0.033 0.000 2.163 45 Y HA -0.270 4.280 4.550 -0.000 0.000 0.288 45 Y C 2.637 178.553 175.900 0.027 0.000 1.136 45 Y CA 1.646 59.765 58.100 0.032 0.000 1.147 45 Y CB -0.224 38.259 38.460 0.038 0.000 0.987 45 Y HN 0.029 nan 8.280 nan 0.000 0.509 46 Q N 0.955 120.902 119.800 0.245 0.000 2.096 46 Q HA -0.269 4.071 4.340 -0.000 0.000 0.208 46 Q C 1.858 177.900 176.000 0.069 0.000 0.993 46 Q CA 2.622 58.513 55.803 0.146 0.000 0.862 46 Q CB -0.341 28.461 28.738 0.106 0.000 0.915 46 Q HN 0.642 nan 8.270 nan 0.000 0.416 47 E N -0.540 119.682 120.200 0.037 0.000 2.047 47 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 47 E C 1.980 178.563 176.600 -0.028 0.000 0.987 47 E CA 0.923 57.326 56.400 0.006 0.000 0.799 47 E CB -0.348 29.352 29.700 0.001 0.000 0.752 47 E HN 0.498 nan 8.360 nan 0.000 0.449 48 A N 1.237 124.008 122.820 -0.081 0.000 1.940 48 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 48 A C 2.160 179.670 177.584 -0.125 0.000 1.176 48 A CA 1.215 53.162 52.037 -0.150 0.000 0.631 48 A CB -0.491 18.315 19.000 -0.324 0.000 0.814 48 A HN 0.207 nan 8.150 nan 0.000 0.446 49 L N -0.569 120.604 121.223 -0.084 0.000 2.072 49 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 49 L C 2.717 179.595 176.870 0.013 0.000 1.079 49 L CA 1.886 56.725 54.840 -0.002 0.000 0.752 49 L CB -1.031 41.101 42.059 0.122 0.000 0.906 49 L HN 0.350 nan 8.230 nan 0.000 0.436 50 A N -0.330 122.499 122.820 0.015 0.000 1.892 50 A HA -0.257 4.062 4.320 -0.000 0.000 0.218 50 A C 2.185 179.770 177.584 0.002 0.000 1.188 50 A CA 2.075 54.120 52.037 0.013 0.000 0.631 50 A CB -0.544 18.463 19.000 0.013 0.000 0.822 50 A HN 0.523 nan 8.150 nan 0.000 0.447 51 K N -1.196 119.198 120.400 -0.010 0.000 2.525 51 K HA 0.204 4.524 4.320 -0.000 0.000 0.192 51 K C 0.994 177.585 176.600 -0.015 0.000 1.029 51 K CA 0.433 56.712 56.287 -0.013 0.000 1.029 51 K CB -0.211 32.277 32.500 -0.020 0.000 0.814 51 K HN 0.702 nan 8.250 nan 0.000 0.503 52 G N 2.851 111.642 108.800 -0.015 0.000 2.198 52 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 52 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 52 G C -0.498 174.389 174.900 -0.022 0.000 1.025 52 G CA 0.348 45.441 45.100 -0.012 0.000 0.769 52 G HN 0.392 nan 8.290 nan 0.000 0.507 53 D N 0.203 120.578 120.400 -0.042 0.000 2.441 53 D HA 0.444 5.084 4.640 -0.000 0.000 0.221 53 D C 1.532 177.792 176.300 -0.067 0.000 1.156 53 D CA -0.202 53.767 54.000 -0.051 0.000 0.896 53 D CB 0.995 41.758 40.800 -0.063 0.000 1.028 53 D HN 0.018 nan 8.370 nan 0.000 0.509 54 V N 3.209 123.099 119.914 -0.040 0.000 2.488 54 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 54 V C 2.415 178.487 176.094 -0.037 0.000 1.046 54 V CA 1.475 63.756 62.300 -0.031 0.000 1.053 54 V CB -0.562 31.257 31.823 -0.007 0.000 0.679 54 V HN 0.539 nan 8.190 nan 0.000 0.458 55 T N 0.845 115.380 114.554 -0.032 0.000 2.684 55 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 55 T C 2.093 176.766 174.700 -0.044 0.000 1.036 55 T CA 1.884 63.967 62.100 -0.027 0.000 1.148 55 T CB -0.416 68.439 68.868 -0.021 0.000 0.863 55 T HN 0.577 nan 8.240 nan 0.000 0.436 56 A N 1.293 124.069 122.820 -0.074 0.000 1.873 56 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 56 A C 2.292 179.774 177.584 -0.170 0.000 1.186 56 A CA 1.622 53.597 52.037 -0.104 0.000 0.616 56 A CB -0.732 18.195 19.000 -0.122 0.000 0.823 56 A HN 0.558 nan 8.150 nan 0.000 0.442 57 Q N -0.506 119.138 119.800 -0.259 0.000 2.112 57 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 57 Q C 2.021 178.002 176.000 -0.032 0.000 0.987 57 Q CA 1.726 57.302 55.803 -0.378 0.000 0.858 57 Q CB -0.366 28.187 28.738 -0.309 0.000 0.905 57 Q HN 0.748 nan 8.270 nan 0.000 0.420 58 I N 0.248 120.819 120.570 0.002 0.000 2.353 58 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 58 I C 2.344 178.492 176.117 0.052 0.000 1.119 58 I CA 0.717 62.048 61.300 0.052 0.000 1.417 58 I CB -0.344 37.675 38.000 0.032 0.000 1.078 58 I HN 0.162 nan 8.210 nan 0.000 0.421 59 A N 0.897 123.730 122.820 0.022 0.000 1.930 59 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 59 A C 2.144 179.760 177.584 0.053 0.000 1.175 59 A CA 1.219 53.272 52.037 0.026 0.000 0.627 59 A CB -0.719 18.284 19.000 0.005 0.000 0.815 59 A HN 0.412 nan 8.150 nan 0.000 0.443 60 L N -0.308 120.957 121.223 0.071 0.000 2.610 60 L HA -0.095 4.245 4.340 -0.000 0.000 0.232 60 L C 2.414 179.403 176.870 0.197 0.000 1.149 60 L CA 0.244 55.166 54.840 0.137 0.000 0.872 60 L CB -0.351 41.810 42.059 0.170 0.000 0.992 60 L HN 0.492 nan 8.230 nan 0.000 0.447 61 Q N 0.175 120.080 119.800 0.175 0.000 2.079 61 Q HA -0.145 4.194 4.340 -0.000 0.000 0.200 61 Q C -0.367 175.706 176.000 0.120 0.000 0.974 61 Q CA 1.241 57.137 55.803 0.155 0.000 0.840 61 Q CB -0.975 27.840 28.738 0.128 0.000 0.898 61 Q HN 0.428 nan 8.270 nan 0.000 0.430 62 P HA -0.204 nan 4.420 nan 0.000 0.215 62 P C 0.980 178.374 177.300 0.156 0.000 1.157 62 P CA 1.992 65.156 63.100 0.106 0.000 0.874 62 P CB -0.119 31.618 31.700 0.062 0.000 0.790 63 A N -0.947 121.962 122.820 0.149 0.000 1.902 63 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 63 A C 2.258 179.964 177.584 0.203 0.000 1.181 63 A CA 1.539 53.692 52.037 0.193 0.000 0.623 63 A CB -1.657 17.436 19.000 0.156 0.000 0.818 63 A HN 0.190 nan 8.150 nan 0.000 0.443 64 L N -0.865 120.451 121.223 0.156 0.000 2.109 64 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 64 L C 2.456 179.375 176.870 0.081 0.000 1.086 64 L CA 2.011 56.915 54.840 0.106 0.000 0.760 64 L CB -0.224 41.873 42.059 0.064 0.000 0.910 64 L HN 0.441 nan 8.230 nan 0.000 0.437 65 K N -0.796 119.664 120.400 0.100 0.000 2.057 65 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 65 K C 2.081 178.760 176.600 0.132 0.000 1.050 65 K CA 1.696 58.034 56.287 0.085 0.000 0.935 65 K CB -0.295 32.262 32.500 0.095 0.000 0.715 65 K HN 0.308 nan 8.250 nan 0.000 0.439 66 F N 1.562 121.537 119.950 0.041 0.000 2.051 66 F HA -0.216 4.311 4.527 -0.000 0.000 0.296 66 F C 1.582 177.375 175.800 -0.013 0.000 1.122 66 F CA 2.144 60.176 58.000 0.053 0.000 1.201 66 F CB -0.145 38.925 39.000 0.117 0.000 0.978 66 F HN 0.153 nan 8.300 nan 0.000 0.472 67 N N -0.355 118.380 118.700 0.059 0.000 2.216 67 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 67 N C 1.955 177.421 175.510 -0.074 0.000 1.017 67 N CA 0.955 53.994 53.050 -0.019 0.000 0.861 67 N CB -0.561 38.019 38.487 0.155 0.000 0.986 67 N HN 0.402 nan 8.380 nan 0.000 0.428 68 G N 0.204 108.973 108.800 -0.051 0.000 2.402 68 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 68 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 68 G C 1.541 176.367 174.900 -0.124 0.000 1.162 68 G CA 0.792 45.846 45.100 -0.077 0.000 0.777 68 G HN 0.375 nan 8.290 nan 0.000 0.539 69 G N 0.864 109.566 108.800 -0.164 0.000 2.418 69 G HA2 0.065 4.025 3.960 -0.000 0.000 0.217 69 G HA3 0.065 4.025 3.960 -0.000 0.000 0.217 69 G C 1.791 176.486 174.900 -0.342 0.000 1.158 69 G CA 1.340 46.306 45.100 -0.224 0.000 0.771 69 G HN 0.561 nan 8.290 nan 0.000 0.545 70 G N -0.297 108.199 108.800 -0.508 0.000 2.440 70 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 70 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 70 G C 1.604 176.297 174.900 -0.346 0.000 1.154 70 G CA 1.303 45.929 45.100 -0.789 0.000 0.767 70 G HN 0.592 nan 8.290 nan 0.000 0.552 71 H N 0.319 119.246 119.070 -0.238 0.000 2.357 71 H HA 0.036 4.592 4.556 -0.000 0.000 0.301 71 H C 2.637 177.903 175.328 -0.103 0.000 1.082 71 H CA 1.094 57.115 56.048 -0.045 0.000 1.342 71 H CB 0.014 29.797 29.762 0.034 0.000 1.389 71 H HN 0.357 nan 8.280 nan 0.000 0.511 72 I N 1.340 121.729 120.570 -0.302 0.000 2.099 72 I HA -0.337 3.832 4.170 -0.000 0.000 0.239 72 I C 2.205 178.122 176.117 -0.333 0.000 1.066 72 I CA 1.483 62.591 61.300 -0.321 0.000 1.324 72 I CB -0.319 37.524 38.000 -0.263 0.000 1.037 72 I HN 0.314 nan 8.210 nan 0.000 0.401 73 N N -0.064 118.383 118.700 -0.422 0.000 2.120 73 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 73 N C 1.844 176.987 175.510 -0.611 0.000 1.024 73 N CA 1.517 54.191 53.050 -0.627 0.000 0.852 73 N CB -0.664 37.146 38.487 -1.128 0.000 1.003 73 N HN 0.472 nan 8.380 nan 0.000 0.424 74 H N -0.056 118.707 119.070 -0.512 0.000 2.428 74 H HA 0.175 4.731 4.556 -0.000 0.000 0.296 74 H C 2.036 176.921 175.328 -0.739 0.000 1.062 74 H CA 1.274 56.935 56.048 -0.645 0.000 1.350 74 H CB 0.079 29.324 29.762 -0.862 0.000 1.403 74 H HN 0.114 nan 8.280 nan 0.000 0.533 75 S N 0.044 115.572 115.700 -0.287 0.000 2.368 75 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 75 S C 2.171 176.752 174.600 -0.032 0.000 1.030 75 S CA 1.124 59.301 58.200 -0.039 0.000 0.999 75 S CB -0.141 63.051 63.200 -0.014 0.000 0.844 75 S HN 0.313 nan 8.310 nan 0.000 0.459 76 I N 0.403 120.937 120.570 -0.060 0.000 2.252 76 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 76 I C 2.168 178.338 176.117 0.087 0.000 1.102 76 I CA 1.073 62.400 61.300 0.044 0.000 1.385 76 I CB -0.339 37.722 38.000 0.101 0.000 1.064 76 I HN 0.194 nan 8.210 nan 0.000 0.414 77 F N 1.220 121.057 119.950 -0.189 0.000 2.091 77 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 77 F C 2.085 177.886 175.800 0.001 0.000 1.103 77 F CA 1.468 59.374 58.000 -0.156 0.000 1.228 77 F CB -0.803 38.031 39.000 -0.278 0.000 0.984 77 F HN 0.063 nan 8.300 nan 0.000 0.477 78 W N 0.033 121.409 121.300 0.127 0.000 2.392 78 W HA -0.170 4.490 4.660 -0.000 0.000 0.279 78 W C 2.519 179.064 176.519 0.044 0.000 1.225 78 W CA 1.029 58.397 57.345 0.039 0.000 1.233 78 W CB -1.058 28.432 29.460 0.050 0.000 1.122 78 W HN 0.099 nan 8.180 nan 0.000 0.561 79 T N -3.159 111.527 114.554 0.219 0.000 3.067 79 T HA -0.029 4.321 4.350 -0.000 0.000 0.261 79 T C 1.147 175.902 174.700 0.091 0.000 1.110 79 T CA 1.018 63.210 62.100 0.153 0.000 1.113 79 T CB -0.651 68.285 68.868 0.115 0.000 0.917 79 T HN 0.265 nan 8.240 nan 0.000 0.499 80 N N 0.412 119.132 118.700 0.034 0.000 2.457 80 N HA 0.074 4.814 4.740 -0.000 0.000 0.180 80 N C -0.420 174.999 175.510 -0.152 0.000 1.050 80 N CA 0.055 53.065 53.050 -0.067 0.000 0.906 80 N CB -0.015 38.436 38.487 -0.059 0.000 0.968 80 N HN 0.247 nan 8.380 nan 0.000 0.445 81 L N 0.017 121.172 121.223 -0.113 0.000 2.375 81 L HA 0.458 4.798 4.340 -0.000 0.000 0.268 81 L C 0.293 177.074 176.870 -0.148 0.000 1.058 81 L CA -0.042 54.685 54.840 -0.188 0.000 0.803 81 L CB 1.448 43.354 42.059 -0.254 0.000 1.212 81 L HN -0.248 nan 8.230 nan 0.000 0.451 82 S N 0.675 116.229 115.700 -0.243 0.000 2.537 82 S HA 0.499 4.969 4.470 -0.000 0.000 0.271 82 S C -2.078 172.391 174.600 -0.220 0.000 1.148 82 S CA -0.661 57.419 58.200 -0.201 0.000 0.868 82 S CB 2.042 65.207 63.200 -0.057 0.000 1.115 82 S HN 0.412 nan 8.310 nan 0.000 0.461 83 P HA -0.077 nan 4.420 nan 0.000 0.218 83 P C 0.109 177.386 177.300 -0.038 0.000 1.148 83 P CA 1.296 64.333 63.100 -0.104 0.000 0.822 83 P CB -0.244 31.416 31.700 -0.067 0.000 0.784 84 N N -0.403 118.283 118.700 -0.024 0.000 2.295 84 N HA 0.195 4.935 4.740 -0.000 0.000 0.221 84 N C 1.062 176.578 175.510 0.011 0.000 1.129 84 N CA -0.387 52.667 53.050 0.007 0.000 0.836 84 N CB 0.261 38.761 38.487 0.022 0.000 1.040 84 N HN 0.116 nan 8.380 nan 0.000 0.494 85 G N -0.321 108.465 108.800 -0.023 0.000 2.525 85 G HA2 0.637 4.597 3.960 -0.000 0.000 0.287 85 G HA3 0.637 4.597 3.960 -0.000 0.000 0.287 85 G C 0.415 175.331 174.900 0.027 0.000 1.350 85 G CA 0.086 45.174 45.100 -0.021 0.000 1.039 85 G HN 0.295 nan 8.290 nan 0.000 0.513 86 G N -2.541 106.307 108.800 0.081 0.000 2.610 86 G HA2 0.511 4.471 3.960 -0.000 0.000 0.304 86 G HA3 0.511 4.471 3.960 -0.000 0.000 0.304 86 G C 0.823 175.914 174.900 0.318 0.000 1.309 86 G CA 0.458 45.667 45.100 0.181 0.000 0.906 86 G HN 2.773 nan 8.290 nan 0.000 0.521 87 G N -0.752 108.192 108.800 0.240 0.000 2.509 87 G HA2 0.139 4.099 3.960 -0.000 0.000 0.259 87 G HA3 0.139 4.099 3.960 -0.000 0.000 0.259 87 G C -0.018 174.866 174.900 -0.027 0.000 1.169 87 G CA 1.323 46.479 45.100 0.093 0.000 0.953 87 G HN 1.614 nan 8.290 nan 0.000 0.563 88 E N 1.302 121.340 120.200 -0.271 0.000 2.312 88 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 88 E C -2.417 173.810 176.600 -0.622 0.000 0.894 88 E CA -1.634 54.323 56.400 -0.738 0.000 0.773 88 E CB 2.795 32.000 29.700 -0.826 0.000 1.241 88 E HN 0.478 nan 8.360 nan 0.000 0.432 89 P HA 0.117 nan 4.420 nan 0.000 0.278 89 P C -1.342 175.765 177.300 -0.322 0.000 1.238 89 P CA -0.226 62.566 63.100 -0.513 0.000 0.794 89 P CB 0.959 32.265 31.700 -0.657 0.000 0.955 90 K N 0.291 120.595 120.400 -0.161 0.000 2.395 90 K HA 0.713 5.033 4.320 -0.000 0.000 0.245 90 K C 0.357 176.918 176.600 -0.064 0.000 1.017 90 K CA -0.652 55.566 56.287 -0.114 0.000 0.852 90 K CB 1.101 33.553 32.500 -0.080 0.000 1.311 90 K HN 0.654 nan 8.250 nan 0.000 0.452 91 G N 1.288 110.060 108.800 -0.046 0.000 2.525 91 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.248 91 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.248 91 G C 0.672 175.565 174.900 -0.010 0.000 1.238 91 G CA 0.722 45.814 45.100 -0.014 0.000 0.926 91 G HN 0.836 nan 8.290 nan 0.000 0.574 92 E N -0.324 119.896 120.200 0.034 0.000 2.150 92 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 92 E C 2.545 179.148 176.600 0.004 0.000 0.985 92 E CA 2.063 58.509 56.400 0.077 0.000 0.814 92 E CB -0.222 29.576 29.700 0.162 0.000 0.752 92 E HN 0.733 nan 8.360 nan 0.000 0.466 93 L N 0.001 121.180 121.223 -0.073 0.000 2.017 93 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 93 L C 2.207 178.918 176.870 -0.265 0.000 1.073 93 L CA 1.605 56.249 54.840 -0.326 0.000 0.745 93 L CB -0.870 41.070 42.059 -0.199 0.000 0.894 93 L HN 0.370 nan 8.230 nan 0.000 0.432 94 L N -0.228 120.887 121.223 -0.180 0.000 2.083 94 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 94 L C 2.488 179.296 176.870 -0.103 0.000 1.083 94 L CA 1.882 56.625 54.840 -0.162 0.000 0.752 94 L CB -0.922 41.044 42.059 -0.155 0.000 0.899 94 L HN 0.535 nan 8.230 nan 0.000 0.433 95 E N -0.171 119.984 120.200 -0.074 0.000 2.038 95 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 95 E C 2.052 178.629 176.600 -0.038 0.000 1.000 95 E CA 1.456 57.836 56.400 -0.034 0.000 0.803 95 E CB -0.169 29.530 29.700 -0.001 0.000 0.750 95 E HN 0.581 nan 8.360 nan 0.000 0.448 96 A N 1.486 124.262 122.820 -0.073 0.000 1.873 96 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 96 A C 2.313 179.849 177.584 -0.079 0.000 1.193 96 A CA 1.946 53.942 52.037 -0.068 0.000 0.629 96 A CB -0.860 17.970 19.000 -0.284 0.000 0.826 96 A HN 0.374 nan 8.150 nan 0.000 0.447 97 I N -0.834 119.669 120.570 -0.113 0.000 2.179 97 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 97 I C 2.623 178.776 176.117 0.060 0.000 1.088 97 I CA 1.641 62.940 61.300 -0.002 0.000 1.357 97 I CB -0.299 37.600 38.000 -0.169 0.000 1.051 97 I HN 0.270 nan 8.210 nan 0.000 0.409 98 K N 1.547 121.958 120.400 0.019 0.000 2.057 98 K HA -0.172 4.147 4.320 -0.000 0.000 0.207 98 K C 2.243 178.840 176.600 -0.004 0.000 1.049 98 K CA 1.581 57.890 56.287 0.037 0.000 0.931 98 K CB -0.104 32.405 32.500 0.016 0.000 0.714 98 K HN 0.292 nan 8.250 nan 0.000 0.440 99 R N 0.580 121.062 120.500 -0.031 0.000 2.080 99 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 99 R C 2.051 178.272 176.300 -0.131 0.000 1.137 99 R CA 1.766 57.841 56.100 -0.043 0.000 0.943 99 R CB -0.352 29.949 30.300 0.002 0.000 0.846 99 R HN 0.233 nan 8.270 nan 0.000 0.431 100 D N -0.657 119.589 120.400 -0.258 0.000 2.219 100 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 100 D C 1.411 177.171 176.300 -0.900 0.000 0.970 100 D CA 1.279 54.914 54.000 -0.608 0.000 0.851 100 D CB 0.141 40.459 40.800 -0.803 0.000 0.943 100 D HN 0.230 nan 8.370 nan 0.000 0.488 101 F N -1.576 118.402 119.950 0.047 0.000 2.640 101 F HA 0.283 4.810 4.527 -0.000 0.000 0.285 101 F C 2.002 177.826 175.800 0.040 0.000 1.031 101 F CA 0.282 58.322 58.000 0.066 0.000 1.240 101 F CB 1.039 40.122 39.000 0.139 0.000 1.011 101 F HN 0.040 nan 8.300 nan 0.000 0.656 102 G N 0.215 109.101 108.800 0.144 0.000 2.799 102 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.200 102 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.200 102 G C 0.024 174.983 174.900 0.098 0.000 1.206 102 G CA -0.019 45.135 45.100 0.090 0.000 0.827 102 G HN 0.604 nan 8.290 nan 0.000 0.511 103 S N -0.970 114.817 115.700 0.145 0.000 2.565 103 S HA 0.607 5.077 4.470 -0.000 0.000 0.269 103 S C 0.251 174.971 174.600 0.199 0.000 1.153 103 S CA 0.302 58.584 58.200 0.137 0.000 0.835 103 S CB 1.498 64.752 63.200 0.091 0.000 1.122 103 S HN 1.200 nan 8.310 nan 0.000 0.462 104 F N 1.715 121.687 119.950 0.037 0.000 2.192 104 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 104 F C 1.417 177.239 175.800 0.037 0.000 1.079 104 F CA 2.233 60.263 58.000 0.050 0.000 1.303 104 F CB -0.432 38.526 39.000 -0.070 0.000 1.024 104 F HN 0.772 nan 8.300 nan 0.000 0.494 105 D N -0.163 120.306 120.400 0.116 0.000 2.117 105 D HA -0.158 4.481 4.640 -0.000 0.000 0.198 105 D C 2.116 178.340 176.300 -0.127 0.000 0.982 105 D CA 1.423 55.399 54.000 -0.041 0.000 0.828 105 D CB -0.090 40.717 40.800 0.011 0.000 0.967 105 D HN 0.262 nan 8.370 nan 0.000 0.464 106 K N -0.248 120.133 120.400 -0.031 0.000 2.097 106 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 106 K C 1.916 178.446 176.600 -0.117 0.000 1.050 106 K CA 0.618 56.886 56.287 -0.030 0.000 0.938 106 K CB -0.227 32.319 32.500 0.077 0.000 0.718 106 K HN 0.170 nan 8.250 nan 0.000 0.442 107 F N 2.412 122.201 119.950 -0.268 0.000 2.043 107 F HA -0.326 4.201 4.527 0.000 0.000 0.297 107 F C 2.361 177.831 175.800 -0.550 0.000 1.121 107 F CA 1.817 59.450 58.000 -0.611 0.000 1.199 107 F CB -0.164 38.494 39.000 -0.571 0.000 0.968 107 F HN -0.166 nan 8.300 nan 0.000 0.478 108 K N 0.459 120.228 120.400 -1.052 0.000 2.074 108 K HA -0.297 4.022 4.320 -0.000 0.000 0.209 108 K C 2.321 178.528 176.600 -0.654 0.000 1.048 108 K CA 1.983 57.591 56.287 -1.131 0.000 0.926 108 K CB -0.534 31.253 32.500 -1.188 0.000 0.713 108 K HN 0.521 nan 8.250 nan 0.000 0.444 109 E N 0.879 120.810 120.200 -0.448 0.000 2.077 109 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 109 E C 1.610 178.068 176.600 -0.236 0.000 0.989 109 E CA 1.486 57.727 56.400 -0.266 0.000 0.800 109 E CB 0.095 29.688 29.700 -0.179 0.000 0.746 109 E HN 0.346 nan 8.360 nan 0.000 0.452 110 K N 0.102 120.326 120.400 -0.294 0.000 2.103 110 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 110 K C 2.208 178.660 176.600 -0.247 0.000 1.052 110 K CA 0.791 56.945 56.287 -0.223 0.000 0.945 110 K CB -0.088 32.291 32.500 -0.200 0.000 0.722 110 K HN 0.092 nan 8.250 nan 0.000 0.443 111 L N 1.001 121.983 121.223 -0.401 0.000 2.179 111 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 111 L C 1.892 178.685 176.870 -0.128 0.000 1.096 111 L CA 1.783 56.461 54.840 -0.270 0.000 0.779 111 L CB -0.508 41.323 42.059 -0.379 0.000 0.922 111 L HN 0.023 nan 8.230 nan 0.000 0.443 112 T N 0.074 114.580 114.554 -0.081 0.000 2.746 112 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 112 T C 1.906 176.569 174.700 -0.061 0.000 1.039 112 T CA 1.451 63.540 62.100 -0.019 0.000 1.142 112 T CB -0.486 68.393 68.868 0.017 0.000 0.866 112 T HN 0.513 nan 8.240 nan 0.000 0.444 113 A N 1.267 124.041 122.820 -0.078 0.000 1.933 113 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 113 A C 2.605 180.162 177.584 -0.046 0.000 1.175 113 A CA 1.744 53.746 52.037 -0.060 0.000 0.628 113 A CB -0.970 17.995 19.000 -0.059 0.000 0.814 113 A HN 0.507 nan 8.150 nan 0.000 0.444 114 A N -0.594 122.197 122.820 -0.048 0.000 1.930 114 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 114 A C 2.417 179.985 177.584 -0.026 0.000 1.175 114 A CA 1.947 53.971 52.037 -0.022 0.000 0.627 114 A CB -0.634 18.362 19.000 -0.006 0.000 0.815 114 A HN 0.454 nan 8.150 nan 0.000 0.443 115 S N -0.413 115.256 115.700 -0.052 0.000 2.345 115 S HA -0.090 4.379 4.470 -0.000 0.000 0.219 115 S C 1.852 176.416 174.600 -0.060 0.000 1.031 115 S CA 1.303 59.463 58.200 -0.066 0.000 0.984 115 S CB -0.482 62.654 63.200 -0.107 0.000 0.874 115 S HN 0.306 nan 8.310 nan 0.000 0.451 116 V N 1.897 121.772 119.914 -0.065 0.000 2.490 116 V HA -0.104 4.016 4.120 -0.000 0.000 0.250 116 V C 2.465 178.531 176.094 -0.047 0.000 1.061 116 V CA 1.801 64.060 62.300 -0.068 0.000 1.064 116 V CB -1.309 30.473 31.823 -0.069 0.000 0.670 116 V HN 0.609 nan 8.190 nan 0.000 0.461 117 G N -0.408 108.371 108.800 -0.036 0.000 2.598 117 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.215 117 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.215 117 G C 0.700 175.589 174.900 -0.019 0.000 1.131 117 G CA 0.131 45.217 45.100 -0.024 0.000 0.785 117 G HN 0.371 nan 8.290 nan 0.000 0.539 118 V N 0.679 120.580 119.914 -0.021 0.000 2.763 118 V HA 0.069 4.189 4.120 -0.000 0.000 0.306 118 V C 0.139 176.213 176.094 -0.035 0.000 1.059 118 V CA 0.368 62.656 62.300 -0.019 0.000 1.138 118 V CB 1.187 32.998 31.823 -0.020 0.000 0.940 118 V HN 0.376 nan 8.190 nan 0.000 0.489 119 Q N 2.800 122.577 119.800 -0.038 0.000 2.348 119 Q HA 0.578 4.918 4.340 -0.000 0.000 0.265 119 Q C 0.593 176.544 176.000 -0.082 0.000 0.998 119 Q CA 0.336 56.110 55.803 -0.048 0.000 0.831 119 Q CB 1.777 30.494 28.738 -0.034 0.000 1.251 119 Q HN 1.124 nan 8.270 nan 0.000 0.456 120 G N 1.958 110.694 108.800 -0.107 0.000 2.499 120 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 120 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 120 G C -0.533 174.199 174.900 -0.281 0.000 1.251 120 G CA -0.556 44.436 45.100 -0.179 0.000 0.917 120 G HN 0.531 nan 8.290 nan 0.000 0.580 121 S N 0.518 115.934 115.700 -0.473 0.000 2.585 121 S HA 0.811 5.281 4.470 -0.000 0.000 0.277 121 S C 0.728 175.027 174.600 -0.501 0.000 1.241 121 S CA 0.876 58.556 58.200 -0.868 0.000 1.041 121 S CB 1.191 63.309 63.200 -1.803 0.000 0.987 121 S HN 2.258 nan 8.310 nan 0.000 0.512 122 G N 0.516 109.137 108.800 -0.299 0.000 2.336 122 G HA2 0.442 4.401 3.960 -0.000 0.000 0.286 122 G HA3 0.442 4.401 3.960 -0.000 0.000 0.286 122 G C -2.618 172.366 174.900 0.139 0.000 1.269 122 G CA -0.859 44.324 45.100 0.139 0.000 0.873 122 G HN 0.558 nan 8.290 nan 0.000 0.494 123 W N -0.713 120.600 121.300 0.020 0.000 3.107 123 W HA 0.659 5.319 4.660 -0.000 0.000 0.331 123 W C 0.238 176.660 176.519 -0.162 0.000 1.204 123 W CA -0.070 57.184 57.345 -0.152 0.000 1.184 123 W CB 2.357 31.683 29.460 -0.222 0.000 1.421 123 W HN 0.935 nan 8.180 nan 0.000 0.544 124 G N 0.690 109.448 108.800 -0.071 0.000 2.420 124 G HA2 0.681 4.641 3.960 -0.000 0.000 0.331 124 G HA3 0.681 4.641 3.960 -0.000 0.000 0.331 124 G C -2.254 172.558 174.900 -0.147 0.000 1.168 124 G CA -0.546 44.535 45.100 -0.032 0.000 0.936 124 G HN 0.434 nan 8.290 nan 0.000 0.479 125 W N 0.958 122.317 121.300 0.098 0.000 3.129 125 W HA 0.453 5.113 4.660 -0.000 0.000 0.333 125 W C -0.796 175.807 176.519 0.139 0.000 1.141 125 W CA -0.851 56.559 57.345 0.108 0.000 1.224 125 W CB 2.323 31.828 29.460 0.075 0.000 1.393 125 W HN 0.478 nan 8.180 nan 0.000 0.499 126 L N 3.736 125.237 121.223 0.463 0.000 2.276 126 L HA 0.905 5.245 4.340 -0.000 0.000 0.286 126 L C 0.031 177.160 176.870 0.432 0.000 1.061 126 L CA 0.255 55.367 54.840 0.453 0.000 0.807 126 L CB 0.255 42.628 42.059 0.523 0.000 1.177 126 L HN 0.452 nan 8.230 nan 0.000 0.429 127 G N 3.430 112.449 108.800 0.365 0.000 2.730 127 G HA2 0.534 4.494 3.960 -0.000 0.000 0.289 127 G HA3 0.534 4.494 3.960 -0.000 0.000 0.289 127 G C -1.910 173.196 174.900 0.342 0.000 1.341 127 G CA -0.549 44.724 45.100 0.288 0.000 0.932 127 G HN 0.483 nan 8.290 nan 0.000 0.481 128 F N 0.969 121.003 119.950 0.141 0.000 2.495 128 F HA 0.529 5.056 4.527 -0.000 0.000 0.327 128 F C -0.201 175.650 175.800 0.085 0.000 1.103 128 F CA -1.328 56.758 58.000 0.143 0.000 0.949 128 F CB 2.160 41.246 39.000 0.144 0.000 1.142 128 F HN 0.340 nan 8.300 nan 0.000 0.457 129 N N 5.773 124.203 118.700 -0.450 0.000 2.462 129 N HA 0.120 4.860 4.740 -0.000 0.000 0.242 129 N C 0.666 175.918 175.510 -0.429 0.000 1.010 129 N CA 0.116 52.988 53.050 -0.296 0.000 0.939 129 N CB 1.149 39.506 38.487 -0.217 0.000 1.127 129 N HN 0.844 nan 8.380 nan 0.000 0.509 130 K N 2.397 122.748 120.400 -0.082 0.000 2.057 130 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 130 K C 1.367 177.959 176.600 -0.014 0.000 1.050 130 K CA 0.997 57.328 56.287 0.073 0.000 0.935 130 K CB 0.138 32.720 32.500 0.137 0.000 0.715 130 K HN 0.607 nan 8.250 nan 0.000 0.439 131 E N 0.687 120.865 120.200 -0.036 0.000 2.110 131 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 131 E C 1.584 178.159 176.600 -0.041 0.000 0.988 131 E CA 1.201 57.586 56.400 -0.026 0.000 0.804 131 E CB 0.175 29.863 29.700 -0.020 0.000 0.745 131 E HN 0.256 nan 8.360 nan 0.000 0.458 132 R N -1.090 119.363 120.500 -0.079 0.000 2.300 132 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 132 R C 1.220 177.425 176.300 -0.158 0.000 0.920 132 R CA 0.502 56.577 56.100 -0.041 0.000 1.046 132 R CB 0.406 30.717 30.300 0.019 0.000 0.984 132 R HN 0.275 nan 8.270 nan 0.000 0.493 133 G N 1.868 110.478 108.800 -0.317 0.000 2.249 133 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 133 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 133 G C -0.335 174.115 174.900 -0.750 0.000 1.036 133 G CA 0.421 45.279 45.100 -0.403 0.000 0.824 133 G HN 0.399 nan 8.290 nan 0.000 0.504 134 H N -1.329 117.351 119.070 -0.650 0.000 2.821 134 H HA 0.461 5.017 4.556 -0.000 0.000 0.373 134 H C 0.596 175.713 175.328 -0.351 0.000 1.165 134 H CA -0.842 54.999 56.048 -0.345 0.000 1.154 134 H CB 1.459 31.105 29.762 -0.194 0.000 1.765 134 H HN 0.113 nan 8.280 nan 0.000 0.549 135 L N 1.764 123.043 121.223 0.093 0.000 2.426 135 L HA 0.206 4.546 4.340 -0.000 0.000 0.271 135 L C 0.262 177.264 176.870 0.220 0.000 1.169 135 L CA 0.326 55.298 54.840 0.221 0.000 0.836 135 L CB 0.404 42.645 42.059 0.304 0.000 1.112 135 L HN 0.388 nan 8.230 nan 0.000 0.465 136 Q N 2.271 122.251 119.800 0.300 0.000 2.331 136 Q HA 0.484 4.824 4.340 -0.000 0.000 0.272 136 Q C -1.306 174.891 176.000 0.328 0.000 1.062 136 Q CA -0.649 55.321 55.803 0.278 0.000 0.806 136 Q CB 2.436 31.264 28.738 0.150 0.000 1.312 136 Q HN 0.386 nan 8.270 nan 0.000 0.431 137 I N 2.798 123.548 120.570 0.301 0.000 2.312 137 I HA 0.561 4.731 4.170 -0.000 0.000 0.290 137 I C -0.031 176.203 176.117 0.195 0.000 1.008 137 I CA -0.112 61.330 61.300 0.238 0.000 1.226 137 I CB 0.407 38.487 38.000 0.133 0.000 1.371 137 I HN 0.668 nan 8.210 nan 0.000 0.468 138 A N 5.506 128.462 122.820 0.228 0.000 2.313 138 A HA 0.994 5.314 4.320 -0.000 0.000 0.323 138 A C -0.504 177.229 177.584 0.247 0.000 1.133 138 A CA -0.524 51.634 52.037 0.202 0.000 0.847 138 A CB 1.663 20.770 19.000 0.177 0.000 1.308 138 A HN 0.761 nan 8.150 nan 0.000 0.475 139 A N -0.766 122.182 122.820 0.212 0.000 2.475 139 A HA 0.665 4.985 4.320 -0.000 0.000 0.301 139 A C -0.834 176.888 177.584 0.229 0.000 1.059 139 A CA -0.399 51.768 52.037 0.216 0.000 0.710 139 A CB 0.936 20.010 19.000 0.123 0.000 1.288 139 A HN 1.201 nan 8.150 nan 0.000 0.408 140 C N 2.238 121.706 119.300 0.281 0.000 2.802 140 C HA 0.837 5.297 4.460 -0.000 0.000 0.307 140 C C -2.541 172.587 174.990 0.230 0.000 1.222 140 C CA -0.933 58.227 59.018 0.237 0.000 1.580 140 C CB 2.135 30.039 27.740 0.274 0.000 2.119 140 C HN 0.759 nan 8.230 nan 0.000 0.479 141 P HA 0.284 nan 4.420 nan 0.000 0.284 141 P C -0.145 177.304 177.300 0.250 0.000 1.258 141 P CA 0.452 63.643 63.100 0.151 0.000 0.824 141 P CB 0.850 32.603 31.700 0.088 0.000 1.038 142 N N 0.428 119.276 118.700 0.245 0.000 1.518 142 N HA -0.255 4.485 4.740 -0.000 0.000 0.146 142 N C 0.617 176.607 175.510 0.799 0.000 0.621 142 N CA 1.325 54.662 53.050 0.478 0.000 1.108 142 N CB -1.210 37.536 38.487 0.433 0.000 1.310 142 N HN 0.550 nan 8.380 nan 0.000 0.457 143 Q N 1.135 121.259 119.800 0.539 0.000 2.159 143 Q HA 0.206 4.546 4.340 -0.000 0.000 0.217 143 Q C -1.317 174.715 176.000 0.054 0.000 0.818 143 Q CA 0.225 56.143 55.803 0.192 0.000 1.008 143 Q CB 0.232 28.798 28.738 -0.286 0.000 1.148 143 Q HN 0.393 nan 8.270 nan 0.000 0.491 144 D N 3.675 124.154 120.400 0.133 0.000 2.434 144 D HA 0.060 4.700 4.640 -0.000 0.000 0.252 144 D C -2.042 174.223 176.300 -0.058 0.000 1.185 144 D CA -0.942 53.082 54.000 0.040 0.000 0.886 144 D CB 0.769 41.612 40.800 0.071 0.000 1.148 144 D HN 0.096 nan 8.370 nan 0.000 0.483 145 P HA 0.063 nan 4.420 nan 0.000 0.276 145 P C 1.130 178.236 177.300 -0.323 0.000 1.244 145 P CA -0.614 62.316 63.100 -0.282 0.000 0.801 145 P CB 1.551 33.085 31.700 -0.276 0.000 1.006 146 L N 0.992 121.858 121.223 -0.594 0.000 1.955 146 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 146 L C 2.779 179.454 176.870 -0.326 0.000 1.072 146 L CA 2.057 56.563 54.840 -0.557 0.000 0.755 146 L CB -0.591 40.914 42.059 -0.923 0.000 0.888 146 L HN 0.539 nan 8.230 nan 0.000 0.432 147 Q N -0.720 118.892 119.800 -0.313 0.000 2.050 147 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 147 Q C 1.951 177.871 176.000 -0.133 0.000 0.980 147 Q CA 1.813 57.504 55.803 -0.187 0.000 0.840 147 Q CB -0.284 28.353 28.738 -0.169 0.000 0.898 147 Q HN 0.625 nan 8.270 nan 0.000 0.424 148 G N -0.709 108.007 108.800 -0.140 0.000 2.448 148 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 148 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 148 G C 1.338 176.192 174.900 -0.077 0.000 1.127 148 G CA 1.502 46.543 45.100 -0.098 0.000 0.766 148 G HN 0.566 nan 8.290 nan 0.000 0.552 149 T N -3.600 110.901 114.554 -0.087 0.000 2.969 149 T HA 0.088 4.438 4.350 -0.000 0.000 0.250 149 T C 2.044 176.716 174.700 -0.046 0.000 1.021 149 T CA 1.393 63.461 62.100 -0.054 0.000 1.003 149 T CB 0.266 69.110 68.868 -0.040 0.000 1.040 149 T HN 0.281 nan 8.240 nan 0.000 0.492 150 T N -2.709 111.806 114.554 -0.065 0.000 2.959 150 T HA 0.516 4.866 4.350 -0.000 0.000 0.254 150 T C 2.002 176.676 174.700 -0.044 0.000 1.003 150 T CA 0.786 62.858 62.100 -0.046 0.000 0.950 150 T CB -0.008 68.832 68.868 -0.047 0.000 1.090 150 T HN 0.912 nan 8.240 nan 0.000 0.503 151 G N 1.722 110.485 108.800 -0.061 0.000 2.205 151 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.261 151 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.261 151 G C 0.011 174.884 174.900 -0.045 0.000 0.980 151 G CA 0.247 45.318 45.100 -0.049 0.000 0.632 151 G HN 0.644 nan 8.290 nan 0.000 0.533 152 L N 1.699 122.888 121.223 -0.057 0.000 2.426 152 L HA 0.330 4.670 4.340 -0.000 0.000 0.271 152 L C 1.058 177.904 176.870 -0.040 0.000 1.169 152 L CA -0.835 53.989 54.840 -0.026 0.000 0.836 152 L CB 0.463 42.511 42.059 -0.017 0.000 1.112 152 L HN 0.018 nan 8.230 nan 0.000 0.465 153 I N 3.608 124.209 120.570 0.051 0.000 2.416 153 I HA 0.185 4.355 4.170 -0.000 0.000 0.288 153 I C -2.078 174.044 176.117 0.009 0.000 1.051 153 I CA -2.305 59.014 61.300 0.032 0.000 1.375 153 I CB 0.513 38.587 38.000 0.123 0.000 1.407 153 I HN 0.239 nan 8.210 nan 0.000 0.516 154 P HA 0.179 nan 4.420 nan 0.000 0.276 154 P C 0.195 177.558 177.300 0.105 0.000 1.264 154 P CA -0.144 62.867 63.100 -0.147 0.000 0.769 154 P CB 1.090 32.508 31.700 -0.469 0.000 0.840 155 L N 4.026 125.403 121.223 0.257 0.000 2.453 155 L HA 0.350 4.690 4.340 -0.000 0.000 0.190 155 L C 0.371 177.430 176.870 0.315 0.000 1.093 155 L CA 1.025 56.033 54.840 0.280 0.000 0.834 155 L CB -0.407 41.846 42.059 0.324 0.000 1.090 155 L HN 0.237 nan 8.230 nan 0.000 0.489 156 L N -0.421 121.039 121.223 0.394 0.000 2.439 156 L HA 0.783 5.123 4.340 -0.000 0.000 0.270 156 L C -0.568 176.435 176.870 0.221 0.000 0.972 156 L CA -0.190 54.812 54.840 0.270 0.000 0.836 156 L CB 1.398 43.573 42.059 0.194 0.000 1.255 156 L HN 0.056 nan 8.230 nan 0.000 0.404 157 G N 4.393 113.135 108.800 -0.097 0.000 2.482 157 G HA2 0.652 4.611 3.960 -0.000 0.000 0.317 157 G HA3 0.652 4.611 3.960 -0.000 0.000 0.317 157 G C -1.568 173.152 174.900 -0.298 0.000 1.241 157 G CA -0.535 44.064 45.100 -0.835 0.000 0.967 157 G HN 0.951 nan 8.290 nan 0.000 0.482 158 I N -0.305 120.046 120.570 -0.364 0.000 2.468 158 I HA 0.483 4.653 4.170 -0.000 0.000 0.285 158 I C -1.173 174.573 176.117 -0.619 0.000 1.039 158 I CA -0.945 60.167 61.300 -0.312 0.000 1.074 158 I CB 2.264 40.081 38.000 -0.305 0.000 1.228 158 I HN 0.298 nan 8.210 nan 0.000 0.436 159 D N 5.417 125.036 120.400 -1.301 0.000 2.390 159 D HA 0.205 4.845 4.640 -0.000 0.000 0.249 159 D C 0.668 176.570 176.300 -0.663 0.000 1.144 159 D CA 0.041 52.953 54.000 -1.813 0.000 0.880 159 D CB 1.660 41.102 40.800 -2.263 0.000 1.182 159 D HN 0.562 nan 8.370 nan 0.000 0.451 160 V N 1.309 120.955 119.914 -0.445 0.000 3.070 160 V HA 0.362 4.482 4.120 -0.000 0.000 0.345 160 V C 0.132 176.203 176.094 -0.038 0.000 1.403 160 V CA -1.057 61.208 62.300 -0.058 0.000 1.155 160 V CB -1.070 30.739 31.823 -0.023 0.000 1.140 160 V HN 0.285 nan 8.190 nan 0.000 0.505 161 W N 1.516 122.495 121.300 -0.535 0.000 2.148 161 W HA 0.318 4.978 4.660 0.000 0.000 0.347 161 W C 1.651 177.761 176.519 -0.682 0.000 1.288 161 W CA 0.262 57.250 57.345 -0.594 0.000 1.252 161 W CB 0.485 29.367 29.460 -0.963 0.000 1.156 161 W HN 0.262 nan 8.180 nan 0.000 0.580 162 E N 0.313 120.277 120.200 -0.392 0.000 2.110 162 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 162 E C 1.989 178.225 176.600 -0.606 0.000 0.988 162 E CA 1.611 57.628 56.400 -0.638 0.000 0.804 162 E CB -0.286 29.196 29.700 -0.364 0.000 0.745 162 E HN 0.633 nan 8.360 nan 0.000 0.458 163 H N -0.844 118.032 119.070 -0.323 0.000 2.541 163 H HA 0.064 4.620 4.556 -0.000 0.000 0.289 163 H C 1.694 176.737 175.328 -0.475 0.000 1.054 163 H CA 0.759 56.586 56.048 -0.369 0.000 1.250 163 H CB -0.023 29.406 29.762 -0.554 0.000 1.369 163 H HN 0.104 nan 8.280 nan 0.000 0.578 164 A N 0.821 123.372 122.820 -0.447 0.000 2.123 164 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 164 A C 1.403 178.800 177.584 -0.313 0.000 1.152 164 A CA 0.784 52.622 52.037 -0.330 0.000 0.728 164 A CB -0.454 18.363 19.000 -0.305 0.000 0.814 164 A HN 0.737 nan 8.150 nan 0.000 0.464 165 Y N -7.416 112.687 120.300 -0.329 0.000 2.449 165 Y HA 0.332 4.882 4.550 -0.000 0.000 0.278 165 Y C 1.625 177.551 175.900 0.043 0.000 1.066 165 Y CA -0.491 57.481 58.100 -0.213 0.000 1.166 165 Y CB -0.219 37.857 38.460 -0.640 0.000 1.346 165 Y HN 0.006 nan 8.280 nan 0.000 0.562 166 Y N 1.838 121.956 120.300 -0.303 0.000 2.224 166 Y HA -0.137 4.413 4.550 -0.000 0.000 0.289 166 Y C 2.004 177.898 175.900 -0.010 0.000 1.146 166 Y CA 1.962 59.991 58.100 -0.118 0.000 1.182 166 Y CB -0.105 38.221 38.460 -0.224 0.000 0.983 166 Y HN 0.208 nan 8.280 nan 0.000 0.524 167 L N -0.461 120.811 121.223 0.082 0.000 2.265 167 L HA -0.228 4.111 4.340 -0.000 0.000 0.215 167 L C 2.343 179.184 176.870 -0.047 0.000 1.117 167 L CA 1.600 56.465 54.840 0.042 0.000 0.782 167 L CB -0.254 41.833 42.059 0.048 0.000 0.914 167 L HN 0.339 nan 8.230 nan 0.000 0.441 168 Q N -1.754 117.991 119.800 -0.092 0.000 2.511 168 Q HA -0.017 4.322 4.340 -0.000 0.000 0.236 168 Q C 1.464 177.141 176.000 -0.538 0.000 0.893 168 Q CA 0.280 55.907 55.803 -0.293 0.000 0.947 168 Q CB 0.445 29.002 28.738 -0.302 0.000 1.110 168 Q HN 0.432 nan 8.270 nan 0.000 0.591 169 Y N 0.442 120.742 120.300 0.001 0.000 2.449 169 Y HA 0.188 4.737 4.550 -0.000 0.000 0.254 169 Y C 0.529 176.347 175.900 -0.135 0.000 1.140 169 Y CA -0.253 57.842 58.100 -0.008 0.000 1.272 169 Y CB 0.621 39.130 38.460 0.081 0.000 1.114 169 Y HN -0.030 nan 8.280 nan 0.000 0.525 170 K N 0.531 120.759 120.400 -0.287 0.000 2.179 170 K HA -0.331 3.989 4.320 -0.000 0.000 0.144 170 K C 0.879 177.123 176.600 -0.593 0.000 1.469 170 K CA 1.750 57.532 56.287 -0.842 0.000 0.623 170 K CB -1.179 31.055 32.500 -0.443 0.000 0.552 170 K HN 0.439 nan 8.250 nan 0.000 0.958 171 N N 0.829 119.358 118.700 -0.286 0.000 2.609 171 N HA -0.060 4.680 4.740 -0.000 0.000 0.190 171 N C -0.173 175.374 175.510 0.061 0.000 1.157 171 N CA 0.942 54.051 53.050 0.099 0.000 0.918 171 N CB -0.079 38.490 38.487 0.138 0.000 0.978 171 N HN 0.183 nan 8.380 nan 0.000 0.448 172 V N 1.611 121.537 119.914 0.020 0.000 2.174 172 V HA 0.209 4.329 4.120 -0.000 0.000 0.259 172 V C 1.747 177.760 176.094 -0.135 0.000 1.261 172 V CA -0.601 61.691 62.300 -0.014 0.000 1.137 172 V CB 0.108 31.956 31.823 0.041 0.000 1.290 172 V HN 0.201 nan 8.190 nan 0.000 0.486 173 R N 4.109 124.427 120.500 -0.304 0.000 2.117 173 R HA -0.138 4.202 4.340 -0.000 0.000 0.243 173 R C -0.599 175.513 176.300 -0.314 0.000 1.143 173 R CA 2.006 57.751 56.100 -0.592 0.000 0.968 173 R CB -0.708 29.301 30.300 -0.485 0.000 0.863 173 R HN 0.521 nan 8.270 nan 0.000 0.444 174 P HA -0.107 nan 4.420 nan 0.000 0.216 174 P C 0.260 177.494 177.300 -0.110 0.000 1.150 174 P CA 1.312 64.343 63.100 -0.115 0.000 0.837 174 P CB -0.035 31.626 31.700 -0.065 0.000 0.786 175 D N -1.738 118.606 120.400 -0.093 0.000 2.117 175 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 175 D C 1.928 178.033 176.300 -0.326 0.000 0.982 175 D CA 0.973 54.941 54.000 -0.054 0.000 0.828 175 D CB -1.081 39.808 40.800 0.148 0.000 0.967 175 D HN 0.253 nan 8.370 nan 0.000 0.464 176 Y N 1.258 121.051 120.300 -0.845 0.000 2.097 176 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 176 Y C 2.080 177.674 175.900 -0.510 0.000 1.152 176 Y CA 1.214 58.652 58.100 -1.102 0.000 1.136 176 Y CB -0.179 37.755 38.460 -0.876 0.000 0.975 176 Y HN -0.123 nan 8.280 nan 0.000 0.498 177 L N 1.340 122.270 121.223 -0.487 0.000 1.971 177 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 177 L C 2.523 179.260 176.870 -0.222 0.000 1.072 177 L CA 2.575 57.141 54.840 -0.456 0.000 0.758 177 L CB -1.514 40.428 42.059 -0.193 0.000 0.889 177 L HN 0.385 nan 8.230 nan 0.000 0.433 178 K N -0.371 120.014 120.400 -0.026 0.000 2.113 178 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 178 K C 1.932 178.620 176.600 0.147 0.000 1.047 178 K CA 1.733 58.111 56.287 0.153 0.000 0.928 178 K CB -0.053 32.491 32.500 0.073 0.000 0.716 178 K HN 0.297 nan 8.250 nan 0.000 0.446 179 A N 0.909 123.726 122.820 -0.005 0.000 1.968 179 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 179 A C 2.105 179.633 177.584 -0.093 0.000 1.169 179 A CA 1.037 53.104 52.037 0.051 0.000 0.638 179 A CB -0.440 18.647 19.000 0.145 0.000 0.812 179 A HN 0.463 nan 8.150 nan 0.000 0.446 180 I N -1.588 118.769 120.570 -0.354 0.000 2.454 180 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 180 I C 1.909 177.754 176.117 -0.454 0.000 1.156 180 I CA 0.911 61.930 61.300 -0.468 0.000 1.433 180 I CB -0.105 37.438 38.000 -0.762 0.000 1.082 180 I HN 0.609 nan 8.210 nan 0.000 0.432 181 W N 0.797 122.010 121.300 -0.146 0.000 2.387 181 W HA -0.205 4.455 4.660 -0.000 0.000 0.272 181 W C 2.100 178.590 176.519 -0.048 0.000 1.224 181 W CA 0.476 57.799 57.345 -0.036 0.000 1.210 181 W CB -0.567 28.922 29.460 0.049 0.000 1.125 181 W HN 0.164 nan 8.180 nan 0.000 0.572 182 N N -0.145 118.545 118.700 -0.017 0.000 2.494 182 N HA -0.066 4.674 4.740 -0.000 0.000 0.182 182 N C 1.374 176.714 175.510 -0.283 0.000 1.076 182 N CA 1.501 54.430 53.050 -0.201 0.000 0.908 182 N CB 0.036 38.169 38.487 -0.589 0.000 0.967 182 N HN 0.235 nan 8.380 nan 0.000 0.449 183 V N -2.611 117.152 119.914 -0.251 0.000 3.477 183 V HA 0.300 4.420 4.120 -0.000 0.000 0.297 183 V C 0.631 176.588 176.094 -0.228 0.000 1.433 183 V CA -0.438 61.730 62.300 -0.220 0.000 1.052 183 V CB 0.184 31.879 31.823 -0.213 0.000 0.895 183 V HN -0.155 nan 8.190 nan 0.000 0.438 184 I N 3.847 124.253 120.570 -0.273 0.000 2.742 184 I HA 0.072 4.242 4.170 -0.000 0.000 0.287 184 I C 0.577 176.407 176.117 -0.477 0.000 1.186 184 I CA 0.733 61.751 61.300 -0.469 0.000 1.417 184 I CB -0.507 37.049 38.000 -0.739 0.000 1.377 184 I HN 0.324 nan 8.210 nan 0.000 0.556 185 N N 6.691 125.167 118.700 -0.373 0.000 2.555 185 N HA 0.026 4.766 4.740 -0.000 0.000 0.244 185 N C 0.554 175.959 175.510 -0.175 0.000 1.114 185 N CA -0.201 52.737 53.050 -0.186 0.000 0.963 185 N CB 0.036 38.472 38.487 -0.085 0.000 1.276 185 N HN 0.442 nan 8.380 nan 0.000 0.510 186 W N 1.268 122.616 121.300 0.081 0.000 2.611 186 W HA -0.000 4.660 4.660 -0.000 0.000 0.251 186 W C 2.017 178.579 176.519 0.072 0.000 1.265 186 W CA -0.191 57.209 57.345 0.092 0.000 1.295 186 W CB 0.337 29.852 29.460 0.092 0.000 1.129 186 W HN 0.556 nan 8.180 nan 0.000 0.630 187 E N 1.142 121.466 120.200 0.207 0.000 2.072 187 E HA -0.236 4.114 4.350 -0.000 0.000 0.190 187 E C 1.850 178.529 176.600 0.132 0.000 0.982 187 E CA 1.248 57.740 56.400 0.153 0.000 0.803 187 E CB -0.663 29.101 29.700 0.105 0.000 0.755 187 E HN 0.367 nan 8.360 nan 0.000 0.453 188 N N 0.578 119.338 118.700 0.100 0.000 2.216 188 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 188 N C 2.023 177.601 175.510 0.114 0.000 1.017 188 N CA 1.224 54.328 53.050 0.089 0.000 0.861 188 N CB 0.107 38.633 38.487 0.065 0.000 0.986 188 N HN 0.022 nan 8.380 nan 0.000 0.428 189 V N 1.415 121.410 119.914 0.135 0.000 2.332 189 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 189 V C 2.743 178.979 176.094 0.236 0.000 1.055 189 V CA 2.338 64.757 62.300 0.197 0.000 1.038 189 V CB -1.254 30.730 31.823 0.270 0.000 0.651 189 V HN 0.622 nan 8.190 nan 0.000 0.450 190 T N -1.944 112.756 114.554 0.243 0.000 2.867 190 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 190 T C 1.615 176.423 174.700 0.181 0.000 1.057 190 T CA 1.442 63.679 62.100 0.229 0.000 1.136 190 T CB -0.381 68.601 68.868 0.190 0.000 0.874 190 T HN 0.584 nan 8.240 nan 0.000 0.466 191 E N 1.213 121.490 120.200 0.128 0.000 2.118 191 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 191 E C 2.609 179.245 176.600 0.060 0.000 0.992 191 E CA 1.020 57.467 56.400 0.079 0.000 0.804 191 E CB -0.140 29.599 29.700 0.065 0.000 0.741 191 E HN 0.552 nan 8.360 nan 0.000 0.458 192 R N -0.342 120.211 120.500 0.088 0.000 2.092 192 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 192 R C 2.255 178.590 176.300 0.058 0.000 1.119 192 R CA 1.074 57.216 56.100 0.070 0.000 0.970 192 R CB -0.340 30.024 30.300 0.107 0.000 0.864 192 R HN 0.227 nan 8.270 nan 0.000 0.440 193 Y N 1.455 121.739 120.300 -0.026 0.000 2.181 193 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 193 Y C 2.216 178.015 175.900 -0.169 0.000 1.146 193 Y CA 1.375 59.407 58.100 -0.112 0.000 1.164 193 Y CB -0.066 38.372 38.460 -0.036 0.000 0.982 193 Y HN -0.092 nan 8.280 nan 0.000 0.515 194 M N -0.510 119.031 119.600 -0.098 0.000 2.149 194 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 194 M C 2.377 178.549 176.300 -0.214 0.000 1.064 194 M CA 1.707 56.907 55.300 -0.167 0.000 1.102 194 M CB -1.492 31.081 32.600 -0.044 0.000 1.369 194 M HN 0.438 nan 8.290 nan 0.000 0.408 195 A N -0.568 122.158 122.820 -0.156 0.000 1.970 195 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 195 A C 1.809 179.283 177.584 -0.183 0.000 1.170 195 A CA 0.921 52.877 52.037 -0.134 0.000 0.645 195 A CB -0.771 18.186 19.000 -0.072 0.000 0.816 195 A HN 0.623 nan 8.150 nan 0.000 0.447 196 C N 0.759 119.911 119.300 -0.247 0.000 2.289 196 C HA 0.269 4.729 4.460 -0.000 0.000 0.391 196 C C 1.132 175.809 174.990 -0.522 0.000 1.304 196 C CA -0.220 58.619 59.018 -0.299 0.000 1.679 196 C CB -2.076 25.567 27.740 -0.162 0.000 1.885 196 C HN 0.478 nan 8.230 nan 0.000 0.587 197 K N 0.515 120.616 120.400 -0.499 0.000 2.455 197 K HA 0.105 4.424 4.320 -0.000 0.000 0.206 197 K C 0.892 177.372 176.600 -0.200 0.000 1.027 197 K CA -0.225 55.854 56.287 -0.347 0.000 1.113 197 K CB 0.709 32.955 32.500 -0.424 0.000 0.850 197 K HN 0.484 nan 8.250 nan 0.000 0.503 198 K N 0.000 120.298 120.400 -0.170 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 198 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543