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 2gl0_1_F DATA FIRST_RESID 6 DATA SEQUENCE IKFELIDVPI PQGTNVIIGQ AHFIKTVEDL YEALVTSVPG VKFGIAFCEA DATA SEQUENCE SGKRLVRHEA NDEELRNLAI DLCKKIAAGH VFVIYIRNAW PINVLNAIKN DATA SEQUENCE VPEVVRIFAA TANPLKVIVA EVEPERRGVV GVVDGHSPLG VETEKDREER DATA SEQUENCE KKFLREVVKY KL 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 175.897 176.117 -0.367 0.000 1.063 6 I CA 0.000 61.118 61.300 -0.302 0.000 1.566 6 I CB 0.000 37.747 38.000 -0.421 0.000 1.214 7 K N 5.248 125.403 120.400 -0.409 0.000 2.244 7 K HA 0.702 5.018 4.320 -0.007 0.000 0.260 7 K C -1.407 174.907 176.600 -0.477 0.000 0.951 7 K CA -0.455 55.645 56.287 -0.313 0.000 0.826 7 K CB 1.678 34.088 32.500 -0.150 0.000 1.108 7 K HN 0.188 nan 8.250 nan 0.000 0.433 8 F N 1.507 121.443 119.950 -0.023 0.000 2.415 8 F HA 0.347 4.869 4.527 -0.008 0.000 0.348 8 F C 0.472 176.255 175.800 -0.029 0.000 1.119 8 F CA -0.532 57.450 58.000 -0.029 0.000 1.069 8 F CB 1.459 40.442 39.000 -0.028 0.000 1.124 8 F HN 0.471 nan 8.300 nan 0.000 0.472 9 E N 2.998 123.270 120.200 0.121 0.000 2.312 9 E HA 0.650 4.996 4.350 -0.007 0.000 0.267 9 E C -1.683 174.947 176.600 0.049 0.000 0.894 9 E CA -0.858 55.575 56.400 0.056 0.000 0.773 9 E CB 2.010 31.717 29.700 0.012 0.000 1.241 9 E HN 0.562 nan 8.360 nan 0.000 0.432 10 L N 4.025 125.264 121.223 0.027 0.000 2.333 10 L HA 0.499 4.834 4.340 -0.007 0.000 0.280 10 L C -0.759 176.113 176.870 0.003 0.000 1.004 10 L CA -0.589 54.257 54.840 0.010 0.000 0.820 10 L CB 1.476 43.539 42.059 0.005 0.000 1.247 10 L HN 0.500 nan 8.230 nan 0.000 0.416 11 I N 2.954 123.521 120.570 -0.006 0.000 2.382 11 I HA 0.223 4.389 4.170 -0.007 0.000 0.285 11 I C -0.340 175.779 176.117 0.004 0.000 1.007 11 I CA -0.173 61.126 61.300 -0.001 0.000 1.142 11 I CB 1.394 39.390 38.000 -0.007 0.000 1.289 11 I HN 0.476 nan 8.210 nan 0.000 0.453 12 D N 5.807 126.216 120.400 0.015 0.000 2.308 12 D HA 0.223 4.859 4.640 -0.007 0.000 0.251 12 D C -0.715 175.610 176.300 0.042 0.000 1.127 12 D CA -0.026 53.987 54.000 0.022 0.000 0.876 12 D CB 1.841 42.655 40.800 0.024 0.000 1.176 12 D HN 0.071 nan 8.370 nan 0.000 0.446 13 V N 6.204 126.148 119.914 0.050 0.000 2.333 13 V HA 0.239 4.354 4.120 -0.007 0.000 0.274 13 V C -1.976 174.188 176.094 0.118 0.000 1.028 13 V CA -1.477 60.876 62.300 0.087 0.000 0.851 13 V CB 1.155 33.013 31.823 0.059 0.000 1.000 13 V HN 0.450 nan 8.190 nan 0.000 0.456 14 P HA 0.380 nan 4.420 nan 0.000 0.276 14 P C -0.601 176.850 177.300 0.253 0.000 1.243 14 P CA 0.078 63.268 63.100 0.149 0.000 0.768 14 P CB 0.542 32.299 31.700 0.095 0.000 0.856 15 I N 4.641 125.326 120.570 0.191 0.000 2.563 15 I HA 0.240 4.405 4.170 -0.007 0.000 0.276 15 I C -2.288 173.916 176.117 0.145 0.000 1.074 15 I CA -2.215 59.219 61.300 0.225 0.000 1.124 15 I CB 1.417 39.513 38.000 0.159 0.000 1.225 15 I HN 0.079 nan 8.210 nan 0.000 0.482 16 P HA -0.003 nan 4.420 nan 0.000 0.267 16 P C -0.407 176.939 177.300 0.077 0.000 1.200 16 P CA -0.165 62.978 63.100 0.072 0.000 0.772 16 P CB 0.467 32.189 31.700 0.037 0.000 0.855 17 Q N 1.639 121.474 119.800 0.058 0.000 2.332 17 Q HA 0.309 4.645 4.340 -0.007 0.000 0.263 17 Q C 0.664 176.688 176.000 0.040 0.000 0.979 17 Q CA 0.292 56.131 55.803 0.059 0.000 0.885 17 Q CB 0.043 28.815 28.738 0.058 0.000 1.218 17 Q HN 0.803 nan 8.270 nan 0.000 0.405 18 G N 2.351 111.170 108.800 0.032 0.000 2.176 18 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.232 18 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.232 18 G C 0.136 175.017 174.900 -0.031 0.000 0.986 18 G CA 0.265 45.350 45.100 -0.024 0.000 0.643 18 G HN 1.082 nan 8.290 nan 0.000 0.522 19 T N -1.476 113.104 114.554 0.045 0.000 2.943 19 T HA 0.707 5.053 4.350 -0.007 0.000 0.284 19 T C -0.347 174.410 174.700 0.095 0.000 1.015 19 T CA -0.300 61.860 62.100 0.100 0.000 1.042 19 T CB 2.305 71.316 68.868 0.239 0.000 1.055 19 T HN 0.263 nan 8.240 nan 0.000 0.500 20 N N -0.461 118.290 118.700 0.086 0.000 2.242 20 N HA 0.614 5.350 4.740 -0.007 0.000 0.292 20 N C -1.725 173.754 175.510 -0.052 0.000 1.125 20 N CA -0.745 52.339 53.050 0.056 0.000 0.783 20 N CB 2.444 40.991 38.487 0.101 0.000 1.558 20 N HN 0.639 nan 8.380 nan 0.000 0.472 21 V N 2.304 122.117 119.914 -0.168 0.000 2.581 21 V HA 0.618 4.734 4.120 -0.007 0.000 0.303 21 V C -1.108 174.907 176.094 -0.131 0.000 1.041 21 V CA -0.566 61.511 62.300 -0.371 0.000 0.907 21 V CB 1.096 32.513 31.823 -0.676 0.000 0.994 21 V HN 0.568 nan 8.190 nan 0.000 0.442 22 I N 7.331 127.859 120.570 -0.070 0.000 2.410 22 I HA 0.489 4.655 4.170 -0.007 0.000 0.286 22 I C -0.697 175.451 176.117 0.050 0.000 1.009 22 I CA -0.293 61.033 61.300 0.043 0.000 1.111 22 I CB 1.654 39.736 38.000 0.136 0.000 1.262 22 I HN 0.398 nan 8.210 nan 0.000 0.443 23 I N 5.388 125.949 120.570 -0.014 0.000 2.406 23 I HA 0.761 4.926 4.170 -0.007 0.000 0.290 23 I C 0.445 176.429 176.117 -0.221 0.000 0.999 23 I CA -0.285 60.962 61.300 -0.088 0.000 1.124 23 I CB 1.864 39.869 38.000 0.008 0.000 1.289 23 I HN 0.700 nan 8.210 nan 0.000 0.441 24 G N 4.524 112.831 108.800 -0.820 0.000 2.706 24 G HA2 0.450 4.406 3.960 -0.007 0.000 0.307 24 G HA3 0.450 4.406 3.960 -0.007 0.000 0.307 24 G C -2.020 172.410 174.900 -0.784 0.000 1.307 24 G CA -0.389 44.169 45.100 -0.903 0.000 0.790 24 G HN 0.490 nan 8.290 nan 0.000 0.503 25 Q N -1.022 118.508 119.800 -0.450 0.000 2.377 25 Q HA 0.723 5.059 4.340 -0.007 0.000 0.271 25 Q C -0.254 175.962 176.000 0.359 0.000 1.077 25 Q CA -0.489 55.349 55.803 0.058 0.000 0.820 25 Q CB 2.173 30.984 28.738 0.122 0.000 1.347 25 Q HN 0.947 nan 8.270 nan 0.000 0.444 26 A N 1.674 124.802 122.820 0.513 0.000 4.238 26 A HA 0.780 5.096 4.320 -0.007 0.000 0.196 26 A C -1.534 176.205 177.584 0.258 0.000 0.732 26 A CA -0.138 52.142 52.037 0.406 0.000 0.721 26 A CB 1.263 20.452 19.000 0.316 0.000 1.642 26 A HN 0.942 nan 8.150 nan 0.000 0.861 27 H N -2.326 116.682 119.070 -0.104 0.000 2.984 27 H HA 0.484 5.034 4.556 -0.011 0.000 0.298 27 H C -0.914 174.385 175.328 -0.048 0.000 1.378 27 H CA -0.237 55.511 56.048 -0.499 0.000 1.241 27 H CB 0.019 29.599 29.762 -0.304 0.000 1.894 27 H HN 2.092 nan 8.280 nan 0.000 0.511 28 F N 1.345 121.176 119.950 -0.199 0.000 2.133 28 F HA -0.216 4.306 4.527 -0.008 0.000 0.502 28 F C 0.477 176.182 175.800 -0.158 0.000 1.268 28 F CA 0.224 58.135 58.000 -0.149 0.000 1.610 28 F CB -0.661 38.099 39.000 -0.399 0.000 2.584 28 F HN 0.744 nan 8.300 nan 0.000 0.723 29 I N 4.588 124.820 120.570 -0.564 0.000 2.423 29 I HA -0.225 3.941 4.170 -0.007 0.000 0.254 29 I C 2.350 178.024 176.117 -0.739 0.000 1.151 29 I CA 2.380 63.401 61.300 -0.466 0.000 1.421 29 I CB -0.516 37.316 38.000 -0.280 0.000 1.079 29 I HN 0.625 nan 8.210 nan 0.000 0.431 30 K N -0.373 119.315 120.400 -1.187 0.000 2.442 30 K HA -0.157 4.159 4.320 -0.007 0.000 0.198 30 K C 1.751 178.045 176.600 -0.509 0.000 1.044 30 K CA 1.531 57.393 56.287 -0.708 0.000 0.948 30 K CB -0.123 32.066 32.500 -0.518 0.000 0.762 30 K HN 0.394 nan 8.250 nan 0.000 0.472 31 T N 0.076 114.218 114.554 -0.688 0.000 2.699 31 T HA -0.175 4.171 4.350 -0.007 0.000 0.268 31 T C 1.671 176.053 174.700 -0.530 0.000 1.036 31 T CA 1.463 63.142 62.100 -0.702 0.000 1.147 31 T CB -0.244 67.886 68.868 -1.231 0.000 0.862 31 T HN 0.107 nan 8.240 nan 0.000 0.446 32 V N 1.289 120.925 119.914 -0.463 0.000 2.358 32 V HA -0.138 3.977 4.120 -0.007 0.000 0.246 32 V C 2.423 178.455 176.094 -0.103 0.000 1.047 32 V CA 1.762 63.947 62.300 -0.191 0.000 1.035 32 V CB -0.370 31.428 31.823 -0.041 0.000 0.658 32 V HN 0.528 nan 8.190 nan 0.000 0.452 33 E N -0.575 119.540 120.200 -0.142 0.000 2.106 33 E HA -0.213 4.132 4.350 -0.007 0.000 0.192 33 E C 1.893 178.472 176.600 -0.034 0.000 0.984 33 E CA 1.473 57.829 56.400 -0.075 0.000 0.806 33 E CB -0.188 29.442 29.700 -0.116 0.000 0.750 33 E HN 0.619 nan 8.360 nan 0.000 0.458 34 D N 0.952 121.277 120.400 -0.125 0.000 2.117 34 D HA -0.098 4.538 4.640 -0.007 0.000 0.198 34 D C 2.137 178.350 176.300 -0.146 0.000 0.982 34 D CA 0.706 54.631 54.000 -0.126 0.000 0.828 34 D CB -0.216 40.485 40.800 -0.165 0.000 0.967 34 D HN 0.117 nan 8.370 nan 0.000 0.464 35 L N -0.151 120.949 121.223 -0.205 0.000 2.042 35 L HA -0.208 4.127 4.340 -0.007 0.000 0.210 35 L C 2.459 179.216 176.870 -0.188 0.000 1.076 35 L CA 1.088 55.785 54.840 -0.238 0.000 0.749 35 L CB -0.592 41.277 42.059 -0.316 0.000 0.893 35 L HN 0.107 nan 8.230 nan 0.000 0.432 36 Y N 1.225 121.430 120.300 -0.159 0.000 2.165 36 Y HA -0.276 4.269 4.550 -0.008 0.000 0.286 36 Y C 2.436 178.235 175.900 -0.168 0.000 1.155 36 Y CA 1.877 59.924 58.100 -0.087 0.000 1.164 36 Y CB -0.106 38.405 38.460 0.085 0.000 0.978 36 Y HN 0.192 nan 8.280 nan 0.000 0.513 37 E N -0.048 120.146 120.200 -0.010 0.000 2.152 37 E HA -0.096 4.250 4.350 -0.007 0.000 0.192 37 E C 2.355 178.838 176.600 -0.195 0.000 0.983 37 E CA 0.642 56.998 56.400 -0.073 0.000 0.818 37 E CB -0.237 29.487 29.700 0.040 0.000 0.758 37 E HN 0.590 nan 8.360 nan 0.000 0.467 38 A N 1.220 123.912 122.820 -0.213 0.000 1.902 38 A HA -0.164 4.152 4.320 -0.007 0.000 0.217 38 A C 2.159 179.574 177.584 -0.281 0.000 1.181 38 A CA 1.132 53.042 52.037 -0.213 0.000 0.623 38 A CB -0.535 18.346 19.000 -0.199 0.000 0.818 38 A HN 0.116 nan 8.150 nan 0.000 0.443 39 L N -1.329 119.620 121.223 -0.456 0.000 2.068 39 L HA -0.059 4.277 4.340 -0.007 0.000 0.204 39 L C 2.439 178.996 176.870 -0.522 0.000 1.076 39 L CA 0.868 55.358 54.840 -0.583 0.000 0.753 39 L CB -0.459 40.950 42.059 -1.085 0.000 0.910 39 L HN 0.260 nan 8.230 nan 0.000 0.439 40 V N -0.067 119.482 119.914 -0.608 0.000 2.809 40 V HA -0.182 3.934 4.120 -0.007 0.000 0.256 40 V C 2.350 178.335 176.094 -0.182 0.000 1.080 40 V CA 2.132 64.219 62.300 -0.355 0.000 1.102 40 V CB -0.318 31.227 31.823 -0.464 0.000 0.705 40 V HN 0.713 nan 8.190 nan 0.000 0.475 41 T N -4.470 109.978 114.554 -0.177 0.000 3.107 41 T HA 0.081 4.427 4.350 -0.007 0.000 0.249 41 T C 1.703 176.352 174.700 -0.086 0.000 1.096 41 T CA 0.870 62.910 62.100 -0.100 0.000 1.012 41 T CB 0.373 69.191 68.868 -0.082 0.000 0.977 41 T HN 0.339 nan 8.240 nan 0.000 0.527 42 S N 0.533 116.167 115.700 -0.109 0.000 2.388 42 S HA 0.285 4.750 4.470 -0.007 0.000 0.223 42 S C 0.485 175.057 174.600 -0.047 0.000 1.034 42 S CA 0.092 58.244 58.200 -0.080 0.000 0.963 42 S CB 0.169 63.309 63.200 -0.099 0.000 0.827 42 S HN 0.418 nan 8.310 nan 0.000 0.481 43 V N 3.368 123.257 119.914 -0.043 0.000 2.655 43 V HA 0.356 4.471 4.120 -0.007 0.000 0.301 43 V C -2.733 173.357 176.094 -0.007 0.000 1.082 43 V CA -1.910 60.381 62.300 -0.014 0.000 0.899 43 V CB 2.099 33.918 31.823 -0.006 0.000 1.014 43 V HN 0.111 nan 8.190 nan 0.000 0.429 44 P HA 0.435 nan 4.420 nan 0.000 0.275 44 P C 0.863 178.171 177.300 0.013 0.000 1.228 44 P CA 1.147 64.251 63.100 0.007 0.000 0.786 44 P CB 1.407 33.112 31.700 0.008 0.000 0.927 45 G N 1.133 109.945 108.800 0.020 0.000 2.490 45 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.214 45 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.214 45 G C 0.174 175.092 174.900 0.029 0.000 1.151 45 G CA -0.031 45.080 45.100 0.018 0.000 0.684 45 G HN 0.702 nan 8.290 nan 0.000 0.518 46 V N 2.777 122.715 119.914 0.040 0.000 2.902 46 V HA 0.319 4.434 4.120 -0.007 0.000 0.297 46 V C 0.068 176.248 176.094 0.142 0.000 1.230 46 V CA 0.911 63.256 62.300 0.074 0.000 1.344 46 V CB 0.810 32.675 31.823 0.071 0.000 0.889 46 V HN 0.442 nan 8.190 nan 0.000 0.515 47 K N 7.189 127.665 120.400 0.126 0.000 2.345 47 K HA 0.586 4.902 4.320 -0.007 0.000 0.255 47 K C -0.841 175.853 176.600 0.158 0.000 0.934 47 K CA -0.194 56.133 56.287 0.066 0.000 0.801 47 K CB 2.014 34.513 32.500 -0.003 0.000 1.137 47 K HN 0.645 nan 8.250 nan 0.000 0.424 48 F N -1.906 118.058 119.950 0.023 0.000 2.686 48 F HA 0.747 5.271 4.527 -0.004 0.000 0.311 48 F C -0.516 175.339 175.800 0.091 0.000 1.128 48 F CA -1.228 56.808 58.000 0.059 0.000 0.946 48 F CB 1.540 40.559 39.000 0.033 0.000 1.336 48 F HN 0.421 nan 8.300 nan 0.000 0.457 49 G N 0.997 109.960 108.800 0.271 0.000 2.542 49 G HA2 0.652 4.607 3.960 -0.007 0.000 0.311 49 G HA3 0.652 4.607 3.960 -0.007 0.000 0.311 49 G C -2.391 172.760 174.900 0.418 0.000 1.298 49 G CA -1.002 44.243 45.100 0.241 0.000 0.973 49 G HN 1.000 nan 8.290 nan 0.000 0.487 50 I N 1.322 122.140 120.570 0.413 0.000 2.436 50 I HA 0.840 5.006 4.170 -0.007 0.000 0.289 50 I C -0.178 176.141 176.117 0.336 0.000 1.010 50 I CA -0.765 60.756 61.300 0.369 0.000 1.098 50 I CB 1.756 39.939 38.000 0.306 0.000 1.266 50 I HN 0.746 nan 8.210 nan 0.000 0.434 51 A N 6.481 129.509 122.820 0.347 0.000 2.401 51 A HA 0.862 5.178 4.320 -0.007 0.000 0.310 51 A C -1.712 176.123 177.584 0.420 0.000 1.075 51 A CA -0.475 51.770 52.037 0.345 0.000 0.746 51 A CB 1.046 20.217 19.000 0.286 0.000 1.277 51 A HN 0.774 nan 8.150 nan 0.000 0.425 52 F N 1.491 121.565 119.950 0.207 0.000 2.573 52 F HA 0.499 5.023 4.527 -0.004 0.000 0.316 52 F C -0.950 174.955 175.800 0.175 0.000 1.148 52 F CA -0.942 57.187 58.000 0.215 0.000 0.940 52 F CB 1.399 40.490 39.000 0.152 0.000 1.214 52 F HN 0.542 nan 8.300 nan 0.000 0.448 53 C N 5.615 124.631 119.300 -0.473 0.000 2.252 53 C HA 0.227 4.682 4.460 -0.007 0.000 0.342 53 C C 0.555 175.122 174.990 -0.705 0.000 1.110 53 C CA -0.552 58.210 59.018 -0.427 0.000 1.581 53 C CB -1.184 26.421 27.740 -0.225 0.000 2.087 53 C HN 0.756 nan 8.230 nan 0.000 0.500 54 E N 1.493 121.430 120.200 -0.438 0.000 2.480 54 E HA 0.112 4.458 4.350 -0.007 0.000 0.258 54 E C 0.767 177.260 176.600 -0.178 0.000 0.984 54 E CA 0.030 56.314 56.400 -0.193 0.000 0.930 54 E CB 0.599 30.298 29.700 -0.002 0.000 0.936 54 E HN 0.853 nan 8.360 nan 0.000 0.466 55 A N 3.435 126.134 122.820 -0.202 0.000 2.303 55 A HA 0.102 4.418 4.320 -0.007 0.000 0.217 55 A C 0.312 177.808 177.584 -0.146 0.000 1.205 55 A CA 0.472 52.335 52.037 -0.289 0.000 0.875 55 A CB 0.308 18.887 19.000 -0.701 0.000 0.910 55 A HN 0.530 nan 8.150 nan 0.000 0.501 56 S N -3.368 112.299 115.700 -0.055 0.000 2.840 56 S HA 0.755 5.221 4.470 -0.007 0.000 0.307 56 S C 0.752 175.363 174.600 0.019 0.000 1.180 56 S CA -0.031 58.164 58.200 -0.007 0.000 0.846 56 S CB 0.606 63.821 63.200 0.025 0.000 1.233 56 S HN 1.907 nan 8.310 nan 0.000 0.548 57 G N 1.507 110.323 108.800 0.027 0.000 2.583 57 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.292 57 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.292 57 G C 0.505 175.416 174.900 0.019 0.000 1.203 57 G CA 0.697 45.816 45.100 0.032 0.000 0.987 57 G HN 0.884 nan 8.290 nan 0.000 0.554 58 K N 0.724 121.137 120.400 0.021 0.000 2.218 58 K HA -0.070 4.246 4.320 -0.007 0.000 0.205 58 K C 1.238 177.843 176.600 0.007 0.000 1.046 58 K CA 1.301 57.596 56.287 0.014 0.000 0.933 58 K CB -0.195 32.315 32.500 0.017 0.000 0.728 58 K HN 0.551 nan 8.250 nan 0.000 0.454 59 R N 0.147 120.648 120.500 0.003 0.000 3.267 59 R HA -0.174 4.161 4.340 -0.007 0.000 0.254 59 R C -1.044 175.248 176.300 -0.014 0.000 0.993 59 R CA 0.167 56.257 56.100 -0.018 0.000 0.670 59 R CB -2.217 28.067 30.300 -0.027 0.000 1.125 59 R HN 0.159 nan 8.270 nan 0.000 0.434 60 L N 0.100 121.323 121.223 0.000 0.000 2.322 60 L HA 0.418 4.754 4.340 -0.007 0.000 0.279 60 L C 0.741 177.626 176.870 0.024 0.000 1.036 60 L CA -1.162 53.689 54.840 0.017 0.000 0.807 60 L CB 1.766 43.841 42.059 0.026 0.000 1.226 60 L HN -0.143 nan 8.230 nan 0.000 0.433 61 V N 4.207 124.152 119.914 0.051 0.000 2.446 61 V HA 0.130 4.246 4.120 -0.007 0.000 0.276 61 V C 0.369 176.557 176.094 0.157 0.000 1.030 61 V CA -0.289 62.067 62.300 0.093 0.000 1.033 61 V CB -0.092 31.796 31.823 0.108 0.000 0.993 61 V HN 0.609 nan 8.190 nan 0.000 0.477 62 R N 4.235 124.829 120.500 0.157 0.000 2.540 62 R HA 0.654 4.990 4.340 -0.007 0.000 0.287 62 R C -0.532 175.864 176.300 0.161 0.000 0.980 62 R CA -0.652 55.495 56.100 0.077 0.000 0.966 62 R CB 1.725 32.088 30.300 0.104 0.000 1.106 62 R HN 1.025 nan 8.270 nan 0.000 0.480 63 H N -1.838 117.297 119.070 0.109 0.000 3.012 63 H HA 0.609 5.160 4.556 -0.007 0.000 0.367 63 H C -1.030 174.350 175.328 0.086 0.000 1.211 63 H CA -0.962 55.155 56.048 0.116 0.000 1.139 63 H CB 1.818 31.636 29.762 0.093 0.000 1.838 63 H HN 0.282 nan 8.280 nan 0.000 0.550 64 E N 0.645 121.000 120.200 0.258 0.000 2.356 64 E HA 0.764 5.110 4.350 -0.007 0.000 0.275 64 E C -1.102 175.662 176.600 0.272 0.000 0.904 64 E CA -0.840 55.691 56.400 0.218 0.000 0.757 64 E CB 2.882 32.698 29.700 0.194 0.000 1.232 64 E HN 0.922 nan 8.360 nan 0.000 0.442 65 A N 1.630 124.526 122.820 0.128 0.000 2.581 65 A HA 0.549 4.865 4.320 -0.007 0.000 0.290 65 A C -0.506 176.937 177.584 -0.236 0.000 1.119 65 A CA -0.564 51.386 52.037 -0.146 0.000 0.670 65 A CB 1.063 20.008 19.000 -0.092 0.000 1.280 65 A HN 0.625 nan 8.150 nan 0.000 0.425 66 N N 0.068 118.467 118.700 -0.503 0.000 2.143 66 N HA 0.155 4.891 4.740 -0.007 0.000 0.222 66 N C -0.885 174.499 175.510 -0.210 0.000 1.264 66 N CA 0.384 53.258 53.050 -0.294 0.000 0.897 66 N CB 1.079 39.379 38.487 -0.312 0.000 1.092 66 N HN 0.581 nan 8.380 nan 0.000 0.516 67 D N -0.050 120.221 120.400 -0.216 0.000 2.934 67 D HA 0.218 4.853 4.640 -0.007 0.000 0.230 67 D C -0.027 176.209 176.300 -0.107 0.000 1.204 67 D CA -0.178 53.743 54.000 -0.133 0.000 0.873 67 D CB 2.347 43.074 40.800 -0.122 0.000 1.645 67 D HN -0.237 nan 8.370 nan 0.000 0.502 68 E N 1.613 121.764 120.200 -0.082 0.000 2.122 68 E HA -0.086 4.260 4.350 -0.007 0.000 0.190 68 E C 1.248 177.796 176.600 -0.086 0.000 0.977 68 E CA 0.480 56.834 56.400 -0.078 0.000 0.820 68 E CB 0.177 29.839 29.700 -0.063 0.000 0.770 68 E HN 0.703 nan 8.360 nan 0.000 0.462 69 E N 0.684 120.833 120.200 -0.083 0.000 2.106 69 E HA -0.129 4.217 4.350 -0.007 0.000 0.192 69 E C 2.061 178.580 176.600 -0.134 0.000 0.984 69 E CA 0.610 56.951 56.400 -0.098 0.000 0.806 69 E CB 0.061 29.712 29.700 -0.081 0.000 0.750 69 E HN 0.202 nan 8.360 nan 0.000 0.458 70 L N 0.177 121.334 121.223 -0.108 0.000 2.240 70 L HA -0.035 4.300 4.340 -0.007 0.000 0.211 70 L C 2.883 179.710 176.870 -0.072 0.000 1.106 70 L CA 0.540 55.320 54.840 -0.099 0.000 0.793 70 L CB -0.393 41.662 42.059 -0.007 0.000 0.927 70 L HN 0.101 nan 8.230 nan 0.000 0.446 71 R N 0.631 121.090 120.500 -0.070 0.000 2.075 71 R HA -0.127 4.209 4.340 -0.007 0.000 0.232 71 R C 2.031 178.278 176.300 -0.088 0.000 1.126 71 R CA 1.417 57.487 56.100 -0.049 0.000 0.963 71 R CB -0.003 30.252 30.300 -0.076 0.000 0.858 71 R HN 0.392 nan 8.270 nan 0.000 0.435 72 N N 0.800 119.427 118.700 -0.122 0.000 2.188 72 N HA -0.143 4.593 4.740 -0.007 0.000 0.184 72 N C 1.930 177.359 175.510 -0.135 0.000 1.018 72 N CA 1.063 54.038 53.050 -0.124 0.000 0.858 72 N CB -0.196 38.223 38.487 -0.114 0.000 0.989 72 N HN 0.244 nan 8.380 nan 0.000 0.426 73 L N 0.917 122.001 121.223 -0.233 0.000 1.988 73 L HA -0.101 4.234 4.340 -0.007 0.000 0.207 73 L C 2.565 179.314 176.870 -0.202 0.000 1.071 73 L CA 1.237 55.837 54.840 -0.400 0.000 0.744 73 L CB -0.708 40.780 42.059 -0.952 0.000 0.893 73 L HN 0.078 nan 8.230 nan 0.000 0.433 74 A N 0.447 123.229 122.820 -0.065 0.000 1.884 74 A HA -0.271 4.045 4.320 -0.007 0.000 0.219 74 A C 2.227 179.921 177.584 0.184 0.000 1.197 74 A CA 2.186 54.385 52.037 0.269 0.000 0.637 74 A CB -0.964 18.218 19.000 0.302 0.000 0.827 74 A HN 0.397 nan 8.150 nan 0.000 0.450 75 I N -0.820 119.803 120.570 0.087 0.000 2.286 75 I HA -0.240 3.926 4.170 -0.007 0.000 0.248 75 I C 1.803 177.948 176.117 0.047 0.000 1.115 75 I CA 1.844 63.181 61.300 0.061 0.000 1.392 75 I CB -0.383 37.597 38.000 -0.034 0.000 1.065 75 I HN 0.316 nan 8.210 nan 0.000 0.418 76 D N -0.019 120.394 120.400 0.021 0.000 2.347 76 D HA -0.099 4.537 4.640 -0.007 0.000 0.215 76 D C 1.808 178.144 176.300 0.059 0.000 0.976 76 D CA 0.396 54.410 54.000 0.024 0.000 0.884 76 D CB 0.290 41.087 40.800 -0.005 0.000 0.915 76 D HN 0.109 nan 8.370 nan 0.000 0.526 77 L N -0.323 120.966 121.223 0.111 0.000 2.127 77 L HA -0.004 4.331 4.340 -0.007 0.000 0.203 77 L C 1.855 178.783 176.870 0.097 0.000 1.080 77 L CA 1.078 55.996 54.840 0.130 0.000 0.768 77 L CB -0.449 41.746 42.059 0.226 0.000 0.924 77 L HN 0.135 nan 8.230 nan 0.000 0.444 78 C N 0.177 119.546 119.300 0.114 0.000 2.363 78 C HA -0.264 4.192 4.460 -0.007 0.000 0.274 78 C C 2.768 177.787 174.990 0.047 0.000 1.183 78 C CA 1.372 60.443 59.018 0.088 0.000 1.771 78 C CB -0.885 26.924 27.740 0.115 0.000 2.059 78 C HN 0.474 nan 8.230 nan 0.000 0.455 79 K N 0.087 120.512 120.400 0.043 0.000 2.148 79 K HA -0.125 4.191 4.320 -0.007 0.000 0.204 79 K C 2.086 178.695 176.600 0.016 0.000 1.050 79 K CA 1.187 57.488 56.287 0.023 0.000 0.942 79 K CB -0.179 32.332 32.500 0.019 0.000 0.724 79 K HN 0.557 nan 8.250 nan 0.000 0.446 80 K N 0.864 121.278 120.400 0.023 0.000 1.991 80 K HA -0.007 4.308 4.320 -0.007 0.000 0.207 80 K C 2.168 178.772 176.600 0.007 0.000 1.045 80 K CA 0.971 57.268 56.287 0.016 0.000 0.937 80 K CB -0.126 32.389 32.500 0.025 0.000 0.720 80 K HN 0.018 nan 8.250 nan 0.000 0.438 81 I N 1.127 121.703 120.570 0.009 0.000 2.113 81 I HA -0.306 3.860 4.170 -0.007 0.000 0.242 81 I C 0.985 177.092 176.117 -0.018 0.000 1.064 81 I CA 1.188 62.481 61.300 -0.011 0.000 1.320 81 I CB -0.624 37.369 38.000 -0.012 0.000 1.028 81 I HN 0.282 nan 8.210 nan 0.000 0.406 82 A N 0.806 123.620 122.820 -0.010 0.000 2.667 82 A HA 0.015 4.330 4.320 -0.007 0.000 0.298 82 A C 0.292 177.857 177.584 -0.032 0.000 1.483 82 A CA 0.624 52.649 52.037 -0.020 0.000 0.738 82 A CB -1.911 17.078 19.000 -0.018 0.000 1.067 82 A HN 0.880 nan 8.150 nan 0.000 0.451 83 A N 0.013 122.813 122.820 -0.034 0.000 2.414 83 A HA 0.760 5.076 4.320 -0.007 0.000 0.286 83 A C 0.578 178.140 177.584 -0.038 0.000 1.073 83 A CA 0.388 52.404 52.037 -0.035 0.000 0.727 83 A CB 0.552 19.534 19.000 -0.031 0.000 1.215 83 A HN 2.206 nan 8.150 nan 0.000 0.430 84 G N 0.563 109.324 108.800 -0.066 0.000 2.353 84 G HA2 0.387 4.343 3.960 -0.007 0.000 0.239 84 G HA3 0.387 4.343 3.960 -0.007 0.000 0.239 84 G C 0.445 175.324 174.900 -0.036 0.000 1.295 84 G CA 1.053 46.071 45.100 -0.136 0.000 0.884 84 G HN 1.319 nan 8.290 nan 0.000 0.537 85 H N -1.442 117.540 119.070 -0.146 0.000 3.642 85 H HA -0.217 4.336 4.556 -0.004 0.000 0.185 85 H C 0.744 176.153 175.328 0.136 0.000 0.992 85 H CA 0.165 56.194 56.048 -0.031 0.000 1.216 85 H CB -1.342 28.542 29.762 0.203 0.000 1.055 85 H HN 0.425 nan 8.280 nan 0.000 0.351 86 V N 1.842 121.859 119.914 0.172 0.000 2.963 86 V HA 0.151 4.267 4.120 -0.007 0.000 0.306 86 V C 0.421 176.683 176.094 0.279 0.000 1.077 86 V CA 0.936 63.342 62.300 0.177 0.000 1.124 86 V CB 0.325 32.202 31.823 0.090 0.000 0.987 86 V HN 0.300 nan 8.190 nan 0.000 0.487 87 F N 2.481 122.607 119.950 0.293 0.000 2.577 87 F HA 0.886 5.409 4.527 -0.007 0.000 0.318 87 F C -0.862 175.067 175.800 0.215 0.000 1.065 87 F CA -1.403 56.773 58.000 0.294 0.000 0.929 87 F CB 1.648 40.853 39.000 0.341 0.000 1.237 87 F HN 0.145 nan 8.300 nan 0.000 0.468 88 V N 4.006 124.185 119.914 0.441 0.000 2.531 88 V HA 0.500 4.616 4.120 -0.007 0.000 0.301 88 V C -0.374 175.955 176.094 0.392 0.000 1.034 88 V CA -0.679 61.813 62.300 0.319 0.000 0.865 88 V CB 1.682 33.657 31.823 0.254 0.000 0.995 88 V HN 0.758 nan 8.190 nan 0.000 0.424 89 I N 4.689 125.447 120.570 0.313 0.000 2.474 89 I HA 0.533 4.699 4.170 -0.007 0.000 0.294 89 I C -1.262 174.947 176.117 0.153 0.000 1.005 89 I CA -0.675 60.793 61.300 0.279 0.000 1.113 89 I CB 1.936 40.072 38.000 0.227 0.000 1.289 89 I HN 0.472 nan 8.210 nan 0.000 0.436 90 Y N 5.870 126.278 120.300 0.180 0.000 2.409 90 Y HA 0.667 5.213 4.550 -0.006 0.000 0.343 90 Y C -0.133 175.855 175.900 0.147 0.000 0.973 90 Y CA -0.797 57.384 58.100 0.135 0.000 1.064 90 Y CB 2.000 40.522 38.460 0.104 0.000 1.207 90 Y HN 0.325 nan 8.280 nan 0.000 0.452 91 I N 0.607 121.323 120.570 0.244 0.000 2.608 91 I HA 0.766 4.931 4.170 -0.007 0.000 0.295 91 I C -0.997 175.172 176.117 0.086 0.000 1.049 91 I CA -1.159 60.243 61.300 0.170 0.000 1.063 91 I CB 2.455 40.515 38.000 0.100 0.000 1.248 91 I HN 0.421 nan 8.210 nan 0.000 0.424 92 R N 3.289 123.819 120.500 0.051 0.000 2.740 92 R HA 0.505 4.841 4.340 -0.007 0.000 0.282 92 R C -0.382 175.881 176.300 -0.062 0.000 0.969 92 R CA -0.890 55.192 56.100 -0.029 0.000 0.918 92 R CB 1.381 31.673 30.300 -0.013 0.000 1.175 92 R HN 0.864 nan 8.270 nan 0.000 0.464 93 N N -1.359 117.255 118.700 -0.144 0.000 2.948 93 N HA -0.181 4.555 4.740 -0.007 0.000 0.239 93 N C -1.192 174.230 175.510 -0.148 0.000 0.954 93 N CA 1.493 54.465 53.050 -0.130 0.000 0.941 93 N CB -0.859 37.598 38.487 -0.051 0.000 1.101 93 N HN 0.709 nan 8.380 nan 0.000 0.579 94 A N -0.780 121.915 122.820 -0.208 0.000 2.515 94 A HA 0.674 4.990 4.320 -0.007 0.000 0.298 94 A C -1.030 176.394 177.584 -0.266 0.000 1.059 94 A CA -0.753 51.185 52.037 -0.165 0.000 0.698 94 A CB 0.909 19.889 19.000 -0.034 0.000 1.289 94 A HN 0.174 nan 8.150 nan 0.000 0.404 95 W N 1.869 123.201 121.300 0.053 0.000 2.303 95 W HA 0.479 5.133 4.660 -0.009 0.000 0.334 95 W C -1.821 174.711 176.519 0.022 0.000 1.197 95 W CA -1.619 55.756 57.345 0.050 0.000 1.262 95 W CB 0.277 29.777 29.460 0.067 0.000 1.153 95 W HN 0.531 nan 8.180 nan 0.000 0.596 96 P HA -0.297 nan 4.420 nan 0.000 0.216 96 P C 1.499 178.864 177.300 0.108 0.000 1.157 96 P CA 2.170 65.365 63.100 0.158 0.000 0.880 96 P CB -0.165 31.619 31.700 0.139 0.000 0.791 97 I N -3.204 117.425 120.570 0.099 0.000 2.399 97 I HA -0.250 3.915 4.170 -0.007 0.000 0.254 97 I C 1.471 177.593 176.117 0.007 0.000 1.146 97 I CA 1.819 63.125 61.300 0.010 0.000 1.412 97 I CB -1.009 36.935 38.000 -0.094 0.000 1.076 97 I HN -0.146 nan 8.210 nan 0.000 0.432 98 N N 1.378 120.122 118.700 0.073 0.000 2.289 98 N HA -0.100 4.636 4.740 -0.007 0.000 0.184 98 N C 1.714 177.227 175.510 0.006 0.000 1.016 98 N CA 2.011 55.090 53.050 0.049 0.000 0.872 98 N CB -0.074 38.471 38.487 0.096 0.000 0.973 98 N HN 0.667 nan 8.380 nan 0.000 0.433 99 V N -3.580 116.337 119.914 0.004 0.000 3.398 99 V HA 0.281 4.397 4.120 -0.007 0.000 0.298 99 V C 1.689 177.767 176.094 -0.026 0.000 1.496 99 V CA -0.058 62.224 62.300 -0.031 0.000 1.044 99 V CB -0.280 31.511 31.823 -0.053 0.000 0.880 99 V HN -0.026 nan 8.190 nan 0.000 0.443 100 L N 0.871 122.091 121.223 -0.005 0.000 2.017 100 L HA -0.080 4.255 4.340 -0.007 0.000 0.208 100 L C 2.626 179.488 176.870 -0.013 0.000 1.073 100 L CA 2.255 57.095 54.840 0.000 0.000 0.745 100 L CB -0.540 41.526 42.059 0.011 0.000 0.894 100 L HN 0.402 nan 8.230 nan 0.000 0.432 101 N N 0.188 118.874 118.700 -0.022 0.000 2.120 101 N HA -0.155 4.581 4.740 -0.007 0.000 0.188 101 N C 1.809 177.298 175.510 -0.035 0.000 1.024 101 N CA 1.481 54.515 53.050 -0.026 0.000 0.852 101 N CB -0.413 38.057 38.487 -0.028 0.000 1.003 101 N HN 0.315 nan 8.380 nan 0.000 0.424 102 A N 1.624 124.417 122.820 -0.046 0.000 1.873 102 A HA -0.144 4.172 4.320 -0.007 0.000 0.218 102 A C 2.305 179.844 177.584 -0.075 0.000 1.193 102 A CA 1.254 53.253 52.037 -0.063 0.000 0.629 102 A CB -0.881 18.070 19.000 -0.081 0.000 0.826 102 A HN 0.252 nan 8.150 nan 0.000 0.447 103 I N -0.542 119.981 120.570 -0.077 0.000 2.151 103 I HA -0.353 3.812 4.170 -0.007 0.000 0.243 103 I C 2.509 178.597 176.117 -0.049 0.000 1.080 103 I CA 2.047 63.295 61.300 -0.086 0.000 1.339 103 I CB -0.500 37.473 38.000 -0.045 0.000 1.039 103 I HN 0.335 nan 8.210 nan 0.000 0.409 104 K N 0.641 121.031 120.400 -0.018 0.000 2.113 104 K HA -0.173 4.142 4.320 -0.007 0.000 0.208 104 K C 1.403 177.993 176.600 -0.016 0.000 1.047 104 K CA 1.471 57.754 56.287 -0.006 0.000 0.928 104 K CB -0.231 32.265 32.500 -0.008 0.000 0.716 104 K HN 0.352 nan 8.250 nan 0.000 0.446 105 N N 0.442 119.124 118.700 -0.030 0.000 2.383 105 N HA 0.005 4.741 4.740 -0.007 0.000 0.192 105 N C -0.494 174.993 175.510 -0.038 0.000 1.141 105 N CA 0.175 53.207 53.050 -0.030 0.000 0.851 105 N CB 0.421 38.889 38.487 -0.031 0.000 0.976 105 N HN -0.114 nan 8.380 nan 0.000 0.465 106 V N 2.801 122.680 119.914 -0.057 0.000 2.470 106 V HA 0.074 4.190 4.120 -0.007 0.000 0.276 106 V C -1.228 174.840 176.094 -0.044 0.000 1.040 106 V CA -0.929 61.325 62.300 -0.077 0.000 1.008 106 V CB 1.445 33.182 31.823 -0.143 0.000 0.990 106 V HN -0.015 nan 8.190 nan 0.000 0.477 107 P HA -0.104 nan 4.420 nan 0.000 0.221 107 P C 1.167 178.508 177.300 0.068 0.000 1.145 107 P CA 0.856 63.966 63.100 0.016 0.000 0.795 107 P CB 0.404 32.111 31.700 0.012 0.000 0.775 108 E N -1.161 119.039 120.200 -0.000 0.000 2.158 108 E HA -0.021 4.325 4.350 -0.007 0.000 0.191 108 E C 0.385 177.064 176.600 0.132 0.000 0.982 108 E CA 0.269 56.654 56.400 -0.025 0.000 0.823 108 E CB -0.432 29.118 29.700 -0.250 0.000 0.766 108 E HN -0.006 nan 8.360 nan 0.000 0.468 109 V N 2.204 122.147 119.914 0.049 0.000 2.485 109 V HA -0.058 4.058 4.120 -0.007 0.000 0.287 109 V C 1.407 177.580 176.094 0.131 0.000 1.022 109 V CA 0.374 62.745 62.300 0.117 0.000 1.067 109 V CB 1.116 32.974 31.823 0.059 0.000 0.967 109 V HN 0.186 nan 8.190 nan 0.000 0.479 110 V N 4.219 124.222 119.914 0.148 0.000 2.795 110 V HA 0.348 4.463 4.120 -0.007 0.000 0.243 110 V C 0.689 176.780 176.094 -0.004 0.000 1.069 110 V CA 0.860 63.195 62.300 0.059 0.000 1.089 110 V CB -0.109 31.738 31.823 0.041 0.000 0.756 110 V HN 0.952 nan 8.190 nan 0.000 0.471 111 R N -0.397 120.072 120.500 -0.052 0.000 2.712 111 R HA 0.688 5.023 4.340 -0.007 0.000 0.272 111 R C -1.799 174.300 176.300 -0.335 0.000 1.032 111 R CA -0.969 55.011 56.100 -0.200 0.000 0.874 111 R CB 1.359 31.476 30.300 -0.306 0.000 1.256 111 R HN 0.201 nan 8.270 nan 0.000 0.468 112 I N 1.607 121.968 120.570 -0.349 0.000 2.498 112 I HA 0.339 4.505 4.170 -0.007 0.000 0.290 112 I C -0.279 175.628 176.117 -0.350 0.000 1.032 112 I CA -0.783 60.329 61.300 -0.313 0.000 1.073 112 I CB 1.822 39.787 38.000 -0.058 0.000 1.251 112 I HN 0.582 nan 8.210 nan 0.000 0.426 113 F N 3.667 123.571 119.950 -0.078 0.000 2.317 113 F HA 0.408 4.933 4.527 -0.003 0.000 0.290 113 F C 1.194 176.968 175.800 -0.043 0.000 1.075 113 F CA 0.093 58.058 58.000 -0.059 0.000 1.380 113 F CB 0.116 39.069 39.000 -0.079 0.000 1.093 113 F HN 0.463 nan 8.300 nan 0.000 0.524 114 A N -0.460 122.444 122.820 0.139 0.000 2.539 114 A HA 0.864 5.180 4.320 -0.007 0.000 0.296 114 A C -1.413 176.199 177.584 0.046 0.000 1.073 114 A CA -0.251 51.830 52.037 0.073 0.000 0.700 114 A CB 1.066 20.099 19.000 0.055 0.000 1.296 114 A HN 0.198 nan 8.150 nan 0.000 0.405 115 A N 0.869 123.715 122.820 0.043 0.000 2.476 115 A HA 0.848 5.164 4.320 -0.007 0.000 0.280 115 A C -0.494 177.123 177.584 0.056 0.000 1.081 115 A CA 0.165 52.230 52.037 0.048 0.000 0.753 115 A CB 1.215 20.248 19.000 0.056 0.000 1.248 115 A HN 1.875 nan 8.150 nan 0.000 0.424 116 T N 0.152 114.740 114.554 0.056 0.000 2.722 116 T HA 0.580 4.926 4.350 -0.007 0.000 0.314 116 T C -0.081 174.666 174.700 0.078 0.000 1.675 116 T CA 0.650 62.792 62.100 0.071 0.000 1.003 116 T CB 1.215 70.113 68.868 0.049 0.000 1.602 116 T HN 1.732 nan 8.240 nan 0.000 0.496 117 A N 1.675 124.560 122.820 0.109 0.000 2.498 117 A HA 0.411 4.726 4.320 -0.007 0.000 0.238 117 A C 0.631 178.276 177.584 0.103 0.000 1.225 117 A CA -0.130 51.977 52.037 0.117 0.000 0.978 117 A CB -0.007 19.099 19.000 0.177 0.000 1.142 117 A HN 0.670 nan 8.150 nan 0.000 0.552 118 N N 1.753 120.507 118.700 0.090 0.000 2.237 118 N HA 0.152 4.887 4.740 -0.007 0.000 0.222 118 N C -2.714 172.842 175.510 0.076 0.000 1.311 118 N CA -0.689 52.413 53.050 0.085 0.000 0.880 118 N CB -0.392 38.139 38.487 0.073 0.000 1.106 118 N HN 0.080 nan 8.380 nan 0.000 0.435 119 P HA 0.061 nan 4.420 nan 0.000 0.261 119 P C -0.532 176.772 177.300 0.008 0.000 1.183 119 P CA 0.147 63.288 63.100 0.068 0.000 0.761 119 P CB 0.289 32.069 31.700 0.133 0.000 0.785 120 L N 3.843 125.070 121.223 0.006 0.000 2.476 120 L HA 0.482 4.818 4.340 -0.007 0.000 0.269 120 L C -1.160 175.700 176.870 -0.017 0.000 0.965 120 L CA -0.439 54.393 54.840 -0.013 0.000 0.845 120 L CB 1.675 43.734 42.059 -0.000 0.000 1.259 120 L HN 0.075 nan 8.230 nan 0.000 0.403 121 K N 4.567 124.945 120.400 -0.036 0.000 2.221 121 K HA 0.604 4.919 4.320 -0.007 0.000 0.258 121 K C -1.136 175.435 176.600 -0.049 0.000 0.944 121 K CA -0.767 55.499 56.287 -0.035 0.000 0.823 121 K CB 2.572 35.049 32.500 -0.039 0.000 1.113 121 K HN 0.436 nan 8.250 nan 0.000 0.431 122 V N 4.386 124.268 119.914 -0.052 0.000 2.407 122 V HA 0.308 4.424 4.120 -0.007 0.000 0.278 122 V C 0.411 176.458 176.094 -0.077 0.000 1.037 122 V CA -0.778 61.466 62.300 -0.093 0.000 0.900 122 V CB 0.904 32.660 31.823 -0.112 0.000 0.983 122 V HN 0.567 nan 8.190 nan 0.000 0.459 123 I N 5.752 126.268 120.570 -0.089 0.000 2.337 123 I HA 0.266 4.432 4.170 -0.007 0.000 0.291 123 I C -0.278 175.818 176.117 -0.034 0.000 1.046 123 I CA -0.230 61.048 61.300 -0.035 0.000 1.324 123 I CB 0.984 38.962 38.000 -0.037 0.000 1.409 123 I HN 0.248 nan 8.210 nan 0.000 0.494 124 V N 6.155 126.075 119.914 0.009 0.000 2.398 124 V HA 0.468 4.584 4.120 -0.007 0.000 0.286 124 V C 0.607 176.717 176.094 0.027 0.000 1.026 124 V CA -0.703 61.590 62.300 -0.011 0.000 0.868 124 V CB 1.496 33.294 31.823 -0.041 0.000 0.982 124 V HN 0.848 nan 8.190 nan 0.000 0.443 125 A N 4.034 126.845 122.820 -0.014 0.000 2.362 125 A HA 0.478 4.793 4.320 -0.007 0.000 0.276 125 A C 0.100 177.586 177.584 -0.163 0.000 1.153 125 A CA -0.200 51.727 52.037 -0.184 0.000 0.813 125 A CB 0.125 19.023 19.000 -0.171 0.000 1.081 125 A HN 0.880 nan 8.150 nan 0.000 0.507 126 E N 2.090 122.168 120.200 -0.204 0.000 2.133 126 E HA 0.405 4.750 4.350 -0.007 0.000 0.274 126 E C 0.452 176.951 176.600 -0.170 0.000 0.930 126 E CA -0.473 55.839 56.400 -0.147 0.000 0.770 126 E CB 1.184 30.818 29.700 -0.109 0.000 1.104 126 E HN 0.568 nan 8.360 nan 0.000 0.403 127 V N 0.612 120.451 119.914 -0.125 0.000 3.661 127 V HA 0.438 4.554 4.120 -0.007 0.000 0.271 127 V C 0.385 176.432 176.094 -0.079 0.000 1.315 127 V CA 0.084 62.317 62.300 -0.112 0.000 1.072 127 V CB 0.180 31.951 31.823 -0.088 0.000 0.830 127 V HN 0.638 nan 8.190 nan 0.000 0.443 128 E N -0.222 119.937 120.200 -0.069 0.000 2.398 128 E HA 0.359 4.704 4.350 -0.007 0.000 0.280 128 E C -3.156 173.416 176.600 -0.047 0.000 1.122 128 E CA -1.672 54.697 56.400 -0.051 0.000 0.873 128 E CB 2.289 31.964 29.700 -0.042 0.000 1.294 128 E HN 0.057 nan 8.360 nan 0.000 0.435 129 P HA 0.066 nan 4.420 nan 0.000 0.268 129 P C -0.802 176.478 177.300 -0.034 0.000 1.205 129 P CA 0.724 63.803 63.100 -0.035 0.000 0.771 129 P CB 0.340 32.024 31.700 -0.027 0.000 0.858 130 E N -0.732 119.448 120.200 -0.034 0.000 3.916 130 E HA -0.210 4.135 4.350 -0.007 0.000 0.331 130 E C -0.192 176.384 176.600 -0.040 0.000 0.729 130 E CA 0.631 57.011 56.400 -0.034 0.000 1.222 130 E CB -0.797 28.886 29.700 -0.029 0.000 1.633 130 E HN 0.450 nan 8.360 nan 0.000 0.437 131 R N 1.016 121.489 120.500 -0.043 0.000 2.363 131 R HA 0.438 4.774 4.340 -0.007 0.000 0.297 131 R C -0.277 175.993 176.300 -0.052 0.000 1.208 131 R CA -0.163 55.910 56.100 -0.045 0.000 1.121 131 R CB 0.670 30.945 30.300 -0.042 0.000 1.124 131 R HN 0.086 nan 8.270 nan 0.000 0.561 132 R N -0.048 120.422 120.500 -0.049 0.000 2.740 132 R HA 0.781 5.117 4.340 -0.007 0.000 0.282 132 R C 0.017 176.294 176.300 -0.038 0.000 0.969 132 R CA -0.919 55.150 56.100 -0.052 0.000 0.918 132 R CB 2.528 32.797 30.300 -0.051 0.000 1.175 132 R HN 0.553 nan 8.270 nan 0.000 0.464 133 G N 0.460 109.236 108.800 -0.040 0.000 2.642 133 G HA2 0.480 4.436 3.960 -0.007 0.000 0.293 133 G HA3 0.480 4.436 3.960 -0.007 0.000 0.293 133 G C -1.250 173.610 174.900 -0.066 0.000 1.341 133 G CA -0.567 44.518 45.100 -0.025 0.000 0.916 133 G HN 0.292 nan 8.290 nan 0.000 0.474 134 V N 1.074 120.917 119.914 -0.119 0.000 2.432 134 V HA 0.194 4.309 4.120 -0.007 0.000 0.271 134 V C 0.821 176.787 176.094 -0.215 0.000 1.046 134 V CA -0.201 61.917 62.300 -0.303 0.000 0.945 134 V CB 1.269 32.606 31.823 -0.809 0.000 0.992 134 V HN 0.503 nan 8.190 nan 0.000 0.471 135 V N 3.940 123.771 119.914 -0.139 0.000 3.565 135 V HA 0.536 4.652 4.120 -0.007 0.000 0.260 135 V C 0.974 177.032 176.094 -0.061 0.000 1.231 135 V CA 1.387 63.675 62.300 -0.022 0.000 1.100 135 V CB 0.361 32.250 31.823 0.111 0.000 0.807 135 V HN 1.066 nan 8.190 nan 0.000 0.454 136 G N -0.565 108.140 108.800 -0.159 0.000 2.317 136 G HA2 0.464 4.420 3.960 -0.007 0.000 0.293 136 G HA3 0.464 4.420 3.960 -0.007 0.000 0.293 136 G C -1.593 173.222 174.900 -0.141 0.000 1.287 136 G CA 0.191 45.227 45.100 -0.107 0.000 0.850 136 G HN 0.568 nan 8.290 nan 0.000 0.515 137 V N -3.051 116.823 119.914 -0.067 0.000 3.130 137 V HA 0.910 5.025 4.120 -0.007 0.000 0.310 137 V C -0.676 175.390 176.094 -0.047 0.000 1.158 137 V CA -1.152 61.113 62.300 -0.058 0.000 1.029 137 V CB 1.730 33.543 31.823 -0.017 0.000 1.057 137 V HN 1.108 nan 8.190 nan 0.000 0.436 138 V N 1.938 121.819 119.914 -0.054 0.000 2.357 138 V HA 0.442 4.558 4.120 -0.007 0.000 0.281 138 V C -0.938 175.115 176.094 -0.068 0.000 1.015 138 V CA 0.001 62.260 62.300 -0.067 0.000 0.827 138 V CB 0.992 32.763 31.823 -0.088 0.000 1.018 138 V HN 1.036 nan 8.190 nan 0.000 0.432 139 D N 4.202 124.572 120.400 -0.049 0.000 2.396 139 D HA 0.557 5.193 4.640 -0.007 0.000 0.225 139 D C 0.816 177.089 176.300 -0.045 0.000 1.121 139 D CA 1.456 55.439 54.000 -0.029 0.000 0.853 139 D CB 1.226 42.026 40.800 -0.000 0.000 1.043 139 D HN 0.794 nan 8.370 nan 0.000 0.500 140 G N 3.740 112.499 108.800 -0.070 0.000 2.547 140 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.271 140 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.271 140 G C -0.595 174.130 174.900 -0.291 0.000 1.209 140 G CA -0.045 45.011 45.100 -0.072 0.000 0.959 140 G HN 0.720 nan 8.290 nan 0.000 0.563 141 H N -0.454 118.618 119.070 0.002 0.000 2.637 141 H HA 0.685 5.236 4.556 -0.007 0.000 0.363 141 H C 0.526 175.851 175.328 -0.004 0.000 1.131 141 H CA 0.111 56.158 56.048 -0.002 0.000 1.183 141 H CB 1.727 31.488 29.762 -0.002 0.000 1.637 141 H HN 0.671 nan 8.280 nan 0.000 0.531 142 S N 2.604 118.353 115.700 0.082 0.000 2.558 142 S HA -0.044 4.422 4.470 -0.007 0.000 0.297 142 S C -1.909 172.724 174.600 0.055 0.000 1.283 142 S CA -0.752 57.480 58.200 0.053 0.000 1.044 142 S CB -0.013 63.217 63.200 0.049 0.000 0.789 142 S HN 0.440 nan 8.310 nan 0.000 0.500 143 P HA 0.126 nan 4.420 nan 0.000 0.268 143 P C 0.387 177.696 177.300 0.015 0.000 1.208 143 P CA -0.064 63.048 63.100 0.019 0.000 0.777 143 P CB 0.368 32.074 31.700 0.010 0.000 0.875 144 L N -0.041 121.186 121.223 0.006 0.000 2.357 144 L HA 0.358 4.694 4.340 -0.007 0.000 0.211 144 L C 1.292 178.160 176.870 -0.002 0.000 1.075 144 L CA 0.649 55.489 54.840 0.000 0.000 0.830 144 L CB -0.275 41.779 42.059 -0.008 0.000 0.996 144 L HN 0.583 nan 8.230 nan 0.000 0.467 145 G N -1.021 107.777 108.800 -0.003 0.000 2.548 145 G HA2 0.478 4.434 3.960 -0.007 0.000 0.301 145 G HA3 0.478 4.434 3.960 -0.007 0.000 0.301 145 G C -1.738 173.160 174.900 -0.004 0.000 1.349 145 G CA -0.483 44.615 45.100 -0.004 0.000 0.792 145 G HN -0.304 nan 8.290 nan 0.000 0.481 146 V N 0.850 120.762 119.914 -0.004 0.000 2.644 146 V HA 0.416 4.532 4.120 -0.007 0.000 0.295 146 V C 0.673 176.764 176.094 -0.005 0.000 1.053 146 V CA -0.583 61.715 62.300 -0.003 0.000 0.987 146 V CB 1.467 33.289 31.823 -0.002 0.000 1.006 146 V HN 0.929 nan 8.190 nan 0.000 0.472 147 E N 2.541 122.738 120.200 -0.005 0.000 2.373 147 E HA 0.278 4.624 4.350 -0.007 0.000 0.267 147 E C -0.026 176.572 176.600 -0.004 0.000 1.032 147 E CA -0.448 55.948 56.400 -0.007 0.000 0.889 147 E CB 1.146 30.842 29.700 -0.006 0.000 0.984 147 E HN 0.805 nan 8.360 nan 0.000 0.425 148 T N 0.557 115.108 114.554 -0.005 0.000 2.862 148 T HA 0.160 4.506 4.350 -0.007 0.000 0.276 148 T C 0.952 175.651 174.700 -0.001 0.000 0.974 148 T CA -0.431 61.667 62.100 -0.003 0.000 0.966 148 T CB 1.191 70.057 68.868 -0.004 0.000 1.072 148 T HN 0.645 nan 8.240 nan 0.000 0.538 149 E N -0.083 120.117 120.200 -0.000 0.000 2.118 149 E HA -0.148 4.197 4.350 -0.007 0.000 0.195 149 E C 2.048 178.650 176.600 0.002 0.000 0.992 149 E CA 1.346 57.746 56.400 0.002 0.000 0.804 149 E CB -0.058 29.643 29.700 0.002 0.000 0.741 149 E HN 0.727 nan 8.360 nan 0.000 0.458 150 K N 0.401 120.801 120.400 0.000 0.000 2.167 150 K HA -0.118 4.198 4.320 -0.007 0.000 0.203 150 K C 1.339 177.938 176.600 -0.001 0.000 1.052 150 K CA 1.283 57.571 56.287 0.001 0.000 0.956 150 K CB 0.263 32.762 32.500 -0.001 0.000 0.735 150 K HN -0.002 nan 8.250 nan 0.000 0.451 151 D N 0.646 121.044 120.400 -0.005 0.000 2.144 151 D HA -0.163 4.472 4.640 -0.007 0.000 0.199 151 D C 1.880 178.178 176.300 -0.003 0.000 0.984 151 D CA 0.830 54.824 54.000 -0.010 0.000 0.834 151 D CB -0.031 40.761 40.800 -0.014 0.000 0.955 151 D HN 0.237 nan 8.370 nan 0.000 0.465 152 R N 0.581 121.083 120.500 0.003 0.000 2.083 152 R HA -0.142 4.194 4.340 -0.007 0.000 0.237 152 R C 1.983 178.294 176.300 0.019 0.000 1.137 152 R CA 1.088 57.194 56.100 0.011 0.000 0.951 152 R CB 0.144 30.450 30.300 0.009 0.000 0.851 152 R HN 0.028 nan 8.270 nan 0.000 0.434 153 E N 0.659 120.868 120.200 0.016 0.000 2.051 153 E HA -0.191 4.155 4.350 -0.007 0.000 0.192 153 E C 1.833 178.452 176.600 0.031 0.000 0.991 153 E CA 1.373 57.785 56.400 0.020 0.000 0.799 153 E CB -0.197 29.511 29.700 0.014 0.000 0.748 153 E HN 0.428 nan 8.360 nan 0.000 0.449 154 E N 0.228 120.443 120.200 0.026 0.000 2.204 154 E HA -0.177 4.169 4.350 -0.007 0.000 0.195 154 E C 2.144 178.786 176.600 0.070 0.000 0.990 154 E CA 0.887 57.309 56.400 0.036 0.000 0.821 154 E CB -0.039 29.666 29.700 0.008 0.000 0.750 154 E HN 0.157 nan 8.360 nan 0.000 0.477 155 R N 1.215 121.751 120.500 0.060 0.000 2.080 155 R HA -0.037 4.299 4.340 -0.007 0.000 0.222 155 R C 1.695 178.084 176.300 0.148 0.000 1.107 155 R CA 1.019 57.179 56.100 0.101 0.000 0.980 155 R CB -0.022 30.306 30.300 0.046 0.000 0.879 155 R HN -0.052 nan 8.270 nan 0.000 0.439 156 K N 1.120 121.571 120.400 0.085 0.000 2.057 156 K HA -0.163 4.153 4.320 -0.007 0.000 0.207 156 K C 2.226 178.860 176.600 0.057 0.000 1.049 156 K CA 1.938 58.263 56.287 0.063 0.000 0.931 156 K CB -0.101 32.421 32.500 0.037 0.000 0.714 156 K HN 0.188 nan 8.250 nan 0.000 0.440 157 K N 0.766 121.205 120.400 0.065 0.000 2.057 157 K HA -0.160 4.156 4.320 -0.007 0.000 0.206 157 K C 2.015 178.652 176.600 0.062 0.000 1.050 157 K CA 1.064 57.380 56.287 0.049 0.000 0.935 157 K CB -0.257 32.272 32.500 0.048 0.000 0.715 157 K HN 0.032 nan 8.250 nan 0.000 0.439 158 F N 1.979 121.907 119.950 -0.035 0.000 2.065 158 F HA -0.230 4.293 4.527 -0.007 0.000 0.298 158 F C 1.625 177.380 175.800 -0.075 0.000 1.112 158 F CA 1.761 59.730 58.000 -0.053 0.000 1.212 158 F CB -0.325 38.647 39.000 -0.047 0.000 0.975 158 F HN -0.014 nan 8.300 nan 0.000 0.476 159 L N -0.192 120.950 121.223 -0.136 0.000 2.083 159 L HA -0.190 4.146 4.340 -0.007 0.000 0.209 159 L C 2.542 179.279 176.870 -0.222 0.000 1.083 159 L CA 1.617 56.317 54.840 -0.233 0.000 0.752 159 L CB -0.587 41.466 42.059 -0.009 0.000 0.899 159 L HN 0.093 nan 8.230 nan 0.000 0.433 160 R N -0.660 119.764 120.500 -0.127 0.000 2.161 160 R HA -0.022 4.314 4.340 -0.007 0.000 0.213 160 R C 1.800 178.030 176.300 -0.118 0.000 1.055 160 R CA 0.726 56.768 56.100 -0.098 0.000 0.996 160 R CB 0.103 30.377 30.300 -0.043 0.000 0.901 160 R HN 0.389 nan 8.270 nan 0.000 0.456 161 E N -0.804 119.313 120.200 -0.137 0.000 2.391 161 E HA 0.032 4.378 4.350 -0.007 0.000 0.206 161 E C 1.433 177.943 176.600 -0.150 0.000 0.851 161 E CA 0.272 56.607 56.400 -0.108 0.000 1.059 161 E CB 0.848 30.517 29.700 -0.052 0.000 1.065 161 E HN 0.026 nan 8.360 nan 0.000 0.512 162 V N 0.833 120.598 119.914 -0.249 0.000 2.490 162 V HA -0.070 4.046 4.120 -0.007 0.000 0.238 162 V C 2.091 177.943 176.094 -0.404 0.000 1.056 162 V CA 1.100 63.232 62.300 -0.280 0.000 1.075 162 V CB 0.128 31.805 31.823 -0.243 0.000 0.746 162 V HN 0.170 nan 8.190 nan 0.000 0.479 163 V N -2.889 116.613 119.914 -0.688 0.000 3.621 163 V HA 0.316 4.432 4.120 -0.007 0.000 0.285 163 V C 0.940 176.532 176.094 -0.836 0.000 1.346 163 V CA -0.233 61.555 62.300 -0.853 0.000 1.104 163 V CB -0.741 30.329 31.823 -1.255 0.000 0.913 163 V HN 0.607 nan 8.190 nan 0.000 0.432 164 K N -0.440 119.652 120.400 -0.514 0.000 3.012 164 K HA -0.261 4.054 4.320 -0.007 0.000 0.259 164 K C 0.315 176.832 176.600 -0.138 0.000 0.989 164 K CA 1.273 57.398 56.287 -0.270 0.000 0.728 164 K CB -1.921 30.480 32.500 -0.165 0.000 1.260 164 K HN 0.605 nan 8.250 nan 0.000 0.480 165 Y N -0.025 120.188 120.300 -0.145 0.000 2.517 165 Y HA 0.132 4.679 4.550 -0.005 0.000 0.281 165 Y C 1.131 176.985 175.900 -0.076 0.000 1.125 165 Y CA 0.281 58.317 58.100 -0.107 0.000 1.283 165 Y CB 0.455 38.839 38.460 -0.127 0.000 1.042 165 Y HN 0.002 nan 8.280 nan 0.000 0.547 166 K N -0.006 120.433 120.400 0.065 0.000 2.395 166 K HA 0.603 4.919 4.320 -0.007 0.000 0.245 166 K C -0.827 175.774 176.600 0.002 0.000 1.017 166 K CA -0.694 55.610 56.287 0.029 0.000 0.852 166 K CB 2.470 34.984 32.500 0.024 0.000 1.311 166 K HN -0.056 nan 8.250 nan 0.000 0.452 167 L N 0.000 121.225 121.223 0.003 0.000 2.949 167 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 167 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 167 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502