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 3hx5_1_M DATA FIRST_RESID 2 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRLGGPE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 S N 0.192 115.889 115.700 -0.006 0.000 2.536 3 S HA 0.391 4.862 4.470 0.000 0.000 0.271 3 S C 0.311 174.899 174.600 -0.019 0.000 1.134 3 S CA 0.262 58.453 58.200 -0.015 0.000 0.897 3 S CB 1.593 64.780 63.200 -0.021 0.000 1.094 3 S HN 0.725 nan 8.310 nan 0.000 0.473 4 Q N 3.404 123.190 119.800 -0.023 0.000 2.291 4 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 4 Q C 1.582 177.563 176.000 -0.033 0.000 0.970 4 Q CA 1.769 57.558 55.803 -0.024 0.000 0.876 4 Q CB -0.656 28.068 28.738 -0.023 0.000 0.935 4 Q HN 0.883 nan 8.270 nan 0.000 0.455 5 I N -2.101 118.442 120.570 -0.045 0.000 3.081 5 I HA 0.163 4.333 4.170 0.000 0.000 0.274 5 I C 1.169 177.243 176.117 -0.072 0.000 1.178 5 I CA -0.590 60.672 61.300 -0.063 0.000 1.460 5 I CB 0.026 37.978 38.000 -0.081 0.000 1.137 5 I HN -0.089 nan 8.210 nan 0.000 0.443 6 R N 3.134 123.597 120.500 -0.062 0.000 2.485 6 R HA -0.017 4.323 4.340 0.000 0.000 0.304 6 R C -0.396 175.893 176.300 -0.019 0.000 0.934 6 R CA 0.696 56.768 56.100 -0.046 0.000 1.102 6 R CB 0.173 30.474 30.300 0.002 0.000 0.906 6 R HN 0.610 nan 8.270 nan 0.000 0.407 7 Q N 3.887 123.678 119.800 -0.015 0.000 2.281 7 Q HA 0.069 4.409 4.340 0.000 0.000 0.263 7 Q C -1.127 174.896 176.000 0.039 0.000 0.989 7 Q CA -0.568 55.237 55.803 0.003 0.000 0.852 7 Q CB 1.262 29.986 28.738 -0.024 0.000 1.337 7 Q HN 0.817 nan 8.270 nan 0.000 0.418 8 N N 2.509 121.243 118.700 0.056 0.000 2.740 8 N HA -0.271 4.469 4.740 0.000 0.000 0.248 8 N C -2.259 173.343 175.510 0.153 0.000 1.062 8 N CA 1.125 54.219 53.050 0.073 0.000 0.704 8 N CB -0.986 37.533 38.487 0.054 0.000 0.968 8 N HN 0.595 nan 8.380 nan 0.000 0.547 9 Y N 0.519 120.806 120.300 -0.022 0.000 2.488 9 Y HA 0.424 4.974 4.550 0.000 0.000 0.330 9 Y C 0.045 175.931 175.900 -0.023 0.000 1.013 9 Y CA -0.516 57.571 58.100 -0.022 0.000 1.304 9 Y CB 0.341 38.782 38.460 -0.032 0.000 1.098 9 Y HN 0.279 nan 8.280 nan 0.000 0.498 10 S N 1.585 117.170 115.700 -0.191 0.000 2.584 10 S HA 0.055 4.525 4.470 0.000 0.000 0.270 10 S C 1.328 175.763 174.600 -0.275 0.000 1.346 10 S CA 0.182 58.276 58.200 -0.178 0.000 1.018 10 S CB 1.120 64.241 63.200 -0.131 0.000 0.899 10 S HN 0.799 nan 8.310 nan 0.000 0.542 11 T N -0.662 113.797 114.554 -0.157 0.000 2.881 11 T HA -0.120 4.230 4.350 0.000 0.000 0.270 11 T C 0.969 175.573 174.700 -0.160 0.000 1.068 11 T CA 1.383 63.398 62.100 -0.141 0.000 1.131 11 T CB -0.694 68.129 68.868 -0.075 0.000 0.871 11 T HN 0.658 nan 8.240 nan 0.000 0.479 12 D N 1.701 122.011 120.400 -0.150 0.000 2.078 12 D HA -0.073 4.567 4.640 0.000 0.000 0.193 12 D C 2.441 178.642 176.300 -0.165 0.000 0.990 12 D CA 1.124 55.049 54.000 -0.126 0.000 0.827 12 D CB -0.844 39.895 40.800 -0.101 0.000 0.975 12 D HN 0.326 nan 8.370 nan 0.000 0.451 13 V N 1.415 121.183 119.914 -0.243 0.000 2.278 13 V HA -0.279 3.841 4.120 0.000 0.000 0.251 13 V C 2.513 178.417 176.094 -0.316 0.000 1.062 13 V CA 2.132 64.256 62.300 -0.292 0.000 1.038 13 V CB -0.634 30.929 31.823 -0.433 0.000 0.646 13 V HN 0.273 nan 8.190 nan 0.000 0.447 14 E N 0.122 120.045 120.200 -0.460 0.000 2.118 14 E HA -0.257 4.093 4.350 0.000 0.000 0.195 14 E C 2.164 178.706 176.600 -0.097 0.000 0.992 14 E CA 1.535 57.796 56.400 -0.231 0.000 0.804 14 E CB -0.176 29.436 29.700 -0.148 0.000 0.741 14 E HN 0.604 nan 8.360 nan 0.000 0.458 15 A N 0.777 123.532 122.820 -0.107 0.000 1.970 15 A HA 0.113 4.433 4.320 0.000 0.000 0.216 15 A C 2.305 179.858 177.584 -0.052 0.000 1.170 15 A CA 1.213 53.208 52.037 -0.070 0.000 0.645 15 A CB -0.402 18.560 19.000 -0.064 0.000 0.816 15 A HN 0.382 nan 8.150 nan 0.000 0.447 16 A N -0.344 122.441 122.820 -0.057 0.000 1.902 16 A HA -0.013 4.307 4.320 0.000 0.000 0.217 16 A C 2.173 179.753 177.584 -0.007 0.000 1.181 16 A CA 1.757 53.776 52.037 -0.029 0.000 0.623 16 A CB -0.906 18.073 19.000 -0.035 0.000 0.818 16 A HN 0.357 nan 8.150 nan 0.000 0.443 17 V N 1.085 120.992 119.914 -0.010 0.000 2.407 17 V HA -0.250 3.870 4.120 0.000 0.000 0.248 17 V C 2.251 178.353 176.094 0.013 0.000 1.055 17 V CA 2.048 64.359 62.300 0.020 0.000 1.049 17 V CB -0.872 30.981 31.823 0.050 0.000 0.662 17 V HN 0.567 nan 8.190 nan 0.000 0.455 18 N N -0.478 118.208 118.700 -0.023 0.000 2.244 18 N HA -0.113 4.627 4.740 0.000 0.000 0.183 18 N C 2.132 177.635 175.510 -0.011 0.000 1.016 18 N CA 1.540 54.555 53.050 -0.059 0.000 0.866 18 N CB -0.085 38.334 38.487 -0.112 0.000 0.980 18 N HN 0.379 nan 8.380 nan 0.000 0.430 19 S N 0.856 116.560 115.700 0.006 0.000 2.371 19 S HA -0.007 4.463 4.470 0.000 0.000 0.224 19 S C 1.848 176.492 174.600 0.073 0.000 1.029 19 S CA 0.317 58.536 58.200 0.030 0.000 0.978 19 S CB -0.189 63.022 63.200 0.018 0.000 0.833 19 S HN 0.140 nan 8.310 nan 0.000 0.466 20 L N 1.717 122.990 121.223 0.084 0.000 2.127 20 L HA -0.005 4.335 4.340 0.000 0.000 0.211 20 L C 2.164 179.183 176.870 0.248 0.000 1.089 20 L CA 1.495 56.428 54.840 0.155 0.000 0.757 20 L CB -0.774 41.355 42.059 0.117 0.000 0.899 20 L HN 0.168 nan 8.230 nan 0.000 0.434 21 V N -0.079 119.939 119.914 0.172 0.000 2.358 21 V HA -0.270 3.850 4.120 0.000 0.000 0.246 21 V C 2.486 178.699 176.094 0.199 0.000 1.047 21 V CA 1.912 64.335 62.300 0.206 0.000 1.035 21 V CB -0.786 31.122 31.823 0.141 0.000 0.658 21 V HN 0.605 nan 8.190 nan 0.000 0.452 22 N N 0.021 118.807 118.700 0.143 0.000 2.244 22 N HA -0.136 4.604 4.740 0.000 0.000 0.183 22 N C 1.865 177.451 175.510 0.126 0.000 1.016 22 N CA 1.223 54.342 53.050 0.114 0.000 0.866 22 N CB -0.023 38.515 38.487 0.084 0.000 0.980 22 N HN 0.384 nan 8.380 nan 0.000 0.430 23 L N 0.698 122.009 121.223 0.147 0.000 1.994 23 L HA -0.143 4.197 4.340 0.000 0.000 0.208 23 L C 1.816 178.763 176.870 0.128 0.000 1.071 23 L CA 1.690 56.593 54.840 0.106 0.000 0.745 23 L CB -1.147 40.960 42.059 0.081 0.000 0.892 23 L HN 0.133 nan 8.230 nan 0.000 0.431 24 Y N -0.849 119.551 120.300 0.167 0.000 2.274 24 Y HA -0.211 4.339 4.550 0.000 0.000 0.290 24 Y C 2.376 178.459 175.900 0.304 0.000 1.145 24 Y CA 1.503 59.761 58.100 0.264 0.000 1.203 24 Y CB -0.340 38.343 38.460 0.371 0.000 0.984 24 Y HN 0.165 nan 8.280 nan 0.000 0.533 25 L N -0.608 120.798 121.223 0.306 0.000 2.046 25 L HA -0.293 4.047 4.340 0.000 0.000 0.208 25 L C 2.513 179.488 176.870 0.175 0.000 1.077 25 L CA 1.545 56.454 54.840 0.116 0.000 0.747 25 L CB -0.491 41.498 42.059 -0.117 0.000 0.896 25 L HN 0.236 nan 8.230 nan 0.000 0.432 26 Q N -0.776 119.113 119.800 0.148 0.000 2.050 26 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 26 Q C 2.371 178.443 176.000 0.120 0.000 0.980 26 Q CA 1.684 57.577 55.803 0.150 0.000 0.840 26 Q CB -0.192 28.602 28.738 0.093 0.000 0.898 26 Q HN 0.561 nan 8.270 nan 0.000 0.424 27 A N 0.192 123.048 122.820 0.059 0.000 1.869 27 A HA -0.303 4.017 4.320 0.000 0.000 0.218 27 A C 2.165 179.772 177.584 0.040 0.000 1.203 27 A CA 2.154 54.157 52.037 -0.055 0.000 0.638 27 A CB -1.302 17.662 19.000 -0.060 0.000 0.831 27 A HN 0.433 nan 8.150 nan 0.000 0.450 28 S N -2.063 113.791 115.700 0.257 0.000 2.365 28 S HA -0.242 4.228 4.470 0.000 0.000 0.225 28 S C 1.959 176.753 174.600 0.323 0.000 1.039 28 S CA 1.939 60.343 58.200 0.341 0.000 1.033 28 S CB -0.578 62.864 63.200 0.403 0.000 0.887 28 S HN 0.616 nan 8.310 nan 0.000 0.447 29 Y N 2.388 122.761 120.300 0.122 0.000 2.181 29 Y HA -0.065 4.485 4.550 0.000 0.000 0.288 29 Y C 2.633 178.569 175.900 0.060 0.000 1.146 29 Y CA 1.844 59.999 58.100 0.091 0.000 1.164 29 Y CB -1.238 37.262 38.460 0.066 0.000 0.982 29 Y HN 0.312 nan 8.280 nan 0.000 0.515 30 T N -0.273 114.295 114.554 0.022 0.000 2.674 30 T HA -0.219 4.131 4.350 0.000 0.000 0.265 30 T C 1.617 176.165 174.700 -0.253 0.000 1.039 30 T CA 1.880 63.872 62.100 -0.181 0.000 1.150 30 T CB -0.711 67.957 68.868 -0.335 0.000 0.864 30 T HN 0.290 nan 8.240 nan 0.000 0.427 31 Y N 0.996 121.217 120.300 -0.132 0.000 2.315 31 Y HA 0.002 4.552 4.550 0.000 0.000 0.288 31 Y C 2.111 178.004 175.900 -0.013 0.000 1.154 31 Y CA -0.089 57.919 58.100 -0.154 0.000 1.229 31 Y CB -0.807 37.630 38.460 -0.039 0.000 0.980 31 Y HN 0.130 nan 8.280 nan 0.000 0.540 32 L N -1.098 120.275 121.223 0.249 0.000 2.072 32 L HA -0.125 4.216 4.340 0.000 0.000 0.205 32 L C 2.543 179.610 176.870 0.328 0.000 1.079 32 L CA 1.969 57.007 54.840 0.330 0.000 0.752 32 L CB -1.034 41.236 42.059 0.351 0.000 0.906 32 L HN 0.117 nan 8.230 nan 0.000 0.436 33 S N -0.912 114.880 115.700 0.152 0.000 2.368 33 S HA -0.148 4.323 4.470 0.000 0.000 0.225 33 S C 2.045 176.744 174.600 0.166 0.000 1.030 33 S CA 1.534 59.842 58.200 0.180 0.000 0.999 33 S CB -0.393 62.916 63.200 0.182 0.000 0.844 33 S HN 0.480 nan 8.310 nan 0.000 0.459 34 L N 0.817 121.916 121.223 -0.207 0.000 1.994 34 L HA -0.026 4.314 4.340 0.000 0.000 0.208 34 L C 2.857 179.891 176.870 0.273 0.000 1.071 34 L CA 1.386 55.997 54.840 -0.381 0.000 0.745 34 L CB -1.162 40.315 42.059 -0.970 0.000 0.892 34 L HN 0.501 nan 8.230 nan 0.000 0.431 35 G N -0.496 108.487 108.800 0.305 0.000 2.476 35 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 35 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 35 G C 1.306 176.296 174.900 0.149 0.000 1.164 35 G CA 0.826 46.104 45.100 0.297 0.000 0.768 35 G HN 0.273 nan 8.290 nan 0.000 0.560 36 F N -1.067 119.023 119.950 0.234 0.000 2.780 36 F HA 0.197 4.724 4.527 0.000 0.000 0.299 36 F C 2.052 177.973 175.800 0.203 0.000 1.146 36 F CA 0.026 58.143 58.000 0.194 0.000 1.428 36 F CB -0.034 39.059 39.000 0.155 0.000 1.115 36 F HN 0.227 nan 8.300 nan 0.000 0.583 37 Y N -0.485 119.947 120.300 0.221 0.000 2.206 37 Y HA -0.116 4.434 4.550 0.000 0.000 0.292 37 Y C 1.625 177.504 175.900 -0.035 0.000 1.123 37 Y CA 1.278 59.421 58.100 0.072 0.000 1.142 37 Y CB -0.837 37.641 38.460 0.031 0.000 1.006 37 Y HN -0.023 nan 8.280 nan 0.000 0.518 38 F N 0.498 120.473 119.950 0.040 0.000 2.771 38 F HA 0.001 4.528 4.527 0.000 0.000 0.299 38 F C 1.641 177.394 175.800 -0.078 0.000 1.177 38 F CA 1.346 59.300 58.000 -0.078 0.000 1.450 38 F CB -0.357 38.701 39.000 0.097 0.000 1.114 38 F HN 0.186 nan 8.300 nan 0.000 0.587 39 D N -0.531 119.908 120.400 0.065 0.000 2.360 39 D HA 0.044 4.684 4.640 0.000 0.000 0.210 39 D C 0.727 177.041 176.300 0.022 0.000 1.047 39 D CA 0.053 54.071 54.000 0.030 0.000 0.854 39 D CB 0.274 41.060 40.800 -0.024 0.000 0.936 39 D HN 0.019 nan 8.370 nan 0.000 0.514 40 R N 1.084 121.567 120.500 -0.028 0.000 2.623 40 R HA 0.038 4.378 4.340 0.000 0.000 0.271 40 R C 1.329 177.608 176.300 -0.035 0.000 1.043 40 R CA 0.560 56.640 56.100 -0.032 0.000 1.083 40 R CB 0.471 30.709 30.300 -0.104 0.000 0.974 40 R HN 0.312 nan 8.270 nan 0.000 0.436 41 D N 1.926 122.321 120.400 -0.007 0.000 2.263 41 D HA -0.184 4.456 4.640 0.000 0.000 0.208 41 D C 0.352 176.642 176.300 -0.017 0.000 0.971 41 D CA 1.256 55.254 54.000 -0.004 0.000 0.867 41 D CB -0.002 40.803 40.800 0.008 0.000 0.929 41 D HN 0.629 nan 8.370 nan 0.000 0.492 42 D N 0.069 120.449 120.400 -0.033 0.000 2.339 42 D HA 0.002 4.642 4.640 0.000 0.000 0.217 42 D C 1.598 177.860 176.300 -0.064 0.000 1.050 42 D CA -0.122 53.857 54.000 -0.035 0.000 0.856 42 D CB 0.584 41.372 40.800 -0.020 0.000 0.922 42 D HN 0.265 nan 8.370 nan 0.000 0.518 43 V N -0.118 119.733 119.914 -0.105 0.000 3.029 43 V HA 0.383 4.503 4.120 0.000 0.000 0.230 43 V C 0.985 177.066 176.094 -0.023 0.000 1.254 43 V CA 0.161 62.386 62.300 -0.125 0.000 1.276 43 V CB -0.356 31.229 31.823 -0.398 0.000 1.080 43 V HN 0.300 nan 8.190 nan 0.000 0.495 44 A N 1.240 124.047 122.820 -0.020 0.000 2.466 44 A HA -0.203 4.117 4.320 0.000 0.000 0.295 44 A C -0.015 177.594 177.584 0.041 0.000 1.465 44 A CA 0.941 52.987 52.037 0.015 0.000 0.744 44 A CB -1.938 17.064 19.000 0.004 0.000 1.098 44 A HN 0.500 nan 8.150 nan 0.000 0.402 45 L N 0.435 121.711 121.223 0.089 0.000 2.502 45 L HA 0.241 4.581 4.340 0.000 0.000 0.247 45 L C 1.424 178.300 176.870 0.010 0.000 1.180 45 L CA 0.084 54.952 54.840 0.047 0.000 0.956 45 L CB 0.827 42.921 42.059 0.060 0.000 1.282 45 L HN 0.770 nan 8.230 nan 0.000 0.470 46 E N 2.191 122.387 120.200 -0.006 0.000 2.086 46 E HA -0.263 4.087 4.350 0.000 0.000 0.205 46 E C 1.883 178.465 176.600 -0.030 0.000 1.027 46 E CA 2.194 58.586 56.400 -0.014 0.000 0.830 46 E CB 0.174 29.855 29.700 -0.031 0.000 0.751 46 E HN 0.798 nan 8.360 nan 0.000 0.456 47 G N 0.150 108.904 108.800 -0.077 0.000 2.442 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 47 G C 1.637 176.451 174.900 -0.143 0.000 1.141 47 G CA 1.128 46.166 45.100 -0.103 0.000 0.763 47 G HN 0.274 nan 8.290 nan 0.000 0.554 48 V N 0.597 120.353 119.914 -0.263 0.000 2.323 48 V HA -0.138 3.982 4.120 0.000 0.000 0.244 48 V C 2.964 178.865 176.094 -0.323 0.000 1.041 48 V CA 2.026 64.018 62.300 -0.514 0.000 1.025 48 V CB -0.406 30.899 31.823 -0.863 0.000 0.656 48 V HN 0.489 nan 8.190 nan 0.000 0.451 49 S N -0.666 114.989 115.700 -0.074 0.000 2.359 49 S HA -0.342 4.128 4.470 0.000 0.000 0.223 49 S C 2.165 176.793 174.600 0.046 0.000 1.039 49 S CA 2.207 60.471 58.200 0.105 0.000 1.042 49 S CB -0.615 62.637 63.200 0.086 0.000 0.915 49 S HN 0.764 nan 8.310 nan 0.000 0.439 50 H N -0.612 118.417 119.070 -0.069 0.000 2.319 50 H HA -0.160 4.396 4.556 0.000 0.000 0.299 50 H C 2.099 177.378 175.328 -0.082 0.000 1.092 50 H CA 2.079 58.084 56.048 -0.071 0.000 1.302 50 H CB -0.685 29.038 29.762 -0.065 0.000 1.373 50 H HN 0.594 nan 8.280 nan 0.000 0.497 51 F N 0.625 120.449 119.950 -0.210 0.000 2.120 51 F HA -0.232 4.295 4.527 0.000 0.000 0.300 51 F C 2.090 177.666 175.800 -0.374 0.000 1.095 51 F CA 1.674 59.463 58.000 -0.352 0.000 1.249 51 F CB -0.816 37.863 39.000 -0.535 0.000 0.995 51 F HN 0.079 nan 8.300 nan 0.000 0.480 52 F N 0.056 119.932 119.950 -0.123 0.000 2.293 52 F HA -0.045 4.482 4.527 0.000 0.000 0.297 52 F C 2.414 178.056 175.800 -0.264 0.000 1.089 52 F CA 0.491 58.359 58.000 -0.219 0.000 1.377 52 F CB -0.289 38.740 39.000 0.049 0.000 1.051 52 F HN -0.200 nan 8.300 nan 0.000 0.511 53 R N 0.522 120.985 120.500 -0.062 0.000 2.092 53 R HA -0.123 4.217 4.340 0.000 0.000 0.231 53 R C 1.810 177.986 176.300 -0.207 0.000 1.119 53 R CA 1.261 57.302 56.100 -0.099 0.000 0.970 53 R CB -0.475 29.739 30.300 -0.143 0.000 0.864 53 R HN 0.406 nan 8.270 nan 0.000 0.440 54 E N 0.868 120.844 120.200 -0.374 0.000 2.110 54 E HA -0.142 4.208 4.350 0.000 0.000 0.193 54 E C 2.019 178.416 176.600 -0.339 0.000 0.988 54 E CA 0.863 57.038 56.400 -0.375 0.000 0.804 54 E CB -0.034 29.395 29.700 -0.451 0.000 0.745 54 E HN 0.305 nan 8.360 nan 0.000 0.458 55 L N 0.340 121.281 121.223 -0.469 0.000 2.217 55 L HA -0.066 4.274 4.340 0.000 0.000 0.211 55 L C 2.493 179.196 176.870 -0.277 0.000 1.107 55 L CA 0.558 55.071 54.840 -0.546 0.000 0.783 55 L CB -0.306 41.090 42.059 -1.106 0.000 0.919 55 L HN 0.131 nan 8.230 nan 0.000 0.442 56 A N -0.313 122.437 122.820 -0.117 0.000 1.969 56 A HA -0.207 4.113 4.320 0.000 0.000 0.218 56 A C 2.135 179.754 177.584 0.058 0.000 1.169 56 A CA 1.521 53.629 52.037 0.119 0.000 0.635 56 A CB -0.243 18.860 19.000 0.172 0.000 0.810 56 A HN 0.286 nan 8.150 nan 0.000 0.445 57 E N 0.047 120.226 120.200 -0.035 0.000 2.158 57 E HA -0.044 4.306 4.350 0.000 0.000 0.191 57 E C 1.834 178.387 176.600 -0.080 0.000 0.982 57 E CA 0.915 57.281 56.400 -0.057 0.000 0.823 57 E CB -0.126 29.526 29.700 -0.079 0.000 0.766 57 E HN 0.693 nan 8.360 nan 0.000 0.468 58 E N -0.229 119.918 120.200 -0.087 0.000 2.274 58 E HA -0.106 4.244 4.350 0.000 0.000 0.194 58 E C 1.446 178.058 176.600 0.019 0.000 0.996 58 E CA 0.516 56.873 56.400 -0.071 0.000 0.840 58 E CB 0.220 29.858 29.700 -0.104 0.000 0.772 58 E HN 0.024 nan 8.360 nan 0.000 0.491 59 K N 0.513 120.974 120.400 0.101 0.000 2.166 59 K HA -0.009 4.311 4.320 0.000 0.000 0.201 59 K C 1.973 178.616 176.600 0.071 0.000 1.052 59 K CA 0.357 56.822 56.287 0.297 0.000 0.969 59 K CB -0.204 32.536 32.500 0.399 0.000 0.761 59 K HN 0.026 nan 8.250 nan 0.000 0.459 60 R N 1.752 122.148 120.500 -0.173 0.000 2.083 60 R HA -0.133 4.207 4.340 0.000 0.000 0.237 60 R C 1.758 177.615 176.300 -0.738 0.000 1.137 60 R CA 1.672 57.320 56.100 -0.753 0.000 0.951 60 R CB 0.028 30.125 30.300 -0.338 0.000 0.851 60 R HN 0.233 nan 8.270 nan 0.000 0.434 61 E N -1.079 118.925 120.200 -0.326 0.000 2.150 61 E HA -0.116 4.234 4.350 0.000 0.000 0.193 61 E C 1.827 178.305 176.600 -0.203 0.000 0.985 61 E CA 0.926 57.189 56.400 -0.229 0.000 0.814 61 E CB -0.119 29.486 29.700 -0.159 0.000 0.752 61 E HN 0.584 nan 8.360 nan 0.000 0.466 62 G N 1.189 109.888 108.800 -0.168 0.000 2.433 62 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 62 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 62 G C 1.499 176.340 174.900 -0.098 0.000 1.186 62 G CA 1.207 46.216 45.100 -0.152 0.000 0.779 62 G HN 0.411 nan 8.290 nan 0.000 0.543 63 Y N 0.452 120.736 120.300 -0.028 0.000 2.293 63 Y HA 0.201 4.751 4.550 0.000 0.000 0.291 63 Y C 2.288 178.247 175.900 0.098 0.000 1.137 63 Y CA 1.125 59.251 58.100 0.043 0.000 1.202 63 Y CB -0.710 37.853 38.460 0.171 0.000 0.990 63 Y HN 0.311 nan 8.280 nan 0.000 0.537 64 E N 0.522 120.820 120.200 0.163 0.000 2.153 64 E HA -0.176 4.174 4.350 0.000 0.000 0.194 64 E C 2.255 178.943 176.600 0.146 0.000 0.988 64 E CA 0.957 57.461 56.400 0.174 0.000 0.811 64 E CB -0.148 29.558 29.700 0.010 0.000 0.746 64 E HN 0.491 nan 8.360 nan 0.000 0.466 65 R N 0.437 121.018 120.500 0.135 0.000 2.115 65 R HA -0.077 4.263 4.340 0.000 0.000 0.230 65 R C 2.071 178.595 176.300 0.372 0.000 1.111 65 R CA 0.690 56.917 56.100 0.211 0.000 0.976 65 R CB 0.045 30.442 30.300 0.161 0.000 0.870 65 R HN 0.160 nan 8.270 nan 0.000 0.445 66 L N 0.127 121.561 121.223 0.350 0.000 2.095 66 L HA -0.115 4.225 4.340 0.000 0.000 0.204 66 L C 2.246 179.188 176.870 0.118 0.000 1.080 66 L CA 0.902 55.900 54.840 0.263 0.000 0.759 66 L CB -0.304 41.859 42.059 0.174 0.000 0.914 66 L HN 0.216 nan 8.230 nan 0.000 0.439 67 L N -0.467 120.849 121.223 0.156 0.000 2.131 67 L HA -0.198 4.142 4.340 0.000 0.000 0.210 67 L C 2.758 179.661 176.870 0.055 0.000 1.092 67 L CA 1.038 55.948 54.840 0.118 0.000 0.759 67 L CB -0.484 41.703 42.059 0.213 0.000 0.903 67 L HN 0.209 nan 8.230 nan 0.000 0.435 68 K N -0.269 120.165 120.400 0.057 0.000 2.025 68 K HA -0.173 4.147 4.320 0.000 0.000 0.207 68 K C 2.104 178.664 176.600 -0.068 0.000 1.049 68 K CA 1.278 57.570 56.287 0.009 0.000 0.933 68 K CB -0.305 32.212 32.500 0.027 0.000 0.714 68 K HN 0.216 nan 8.250 nan 0.000 0.438 69 M N 1.402 120.921 119.600 -0.135 0.000 2.149 69 M HA -0.231 4.249 4.480 0.000 0.000 0.261 69 M C 2.108 178.246 176.300 -0.270 0.000 1.064 69 M CA 1.710 56.810 55.300 -0.334 0.000 1.102 69 M CB -0.377 31.709 32.600 -0.856 0.000 1.369 69 M HN 0.085 nan 8.290 nan 0.000 0.408 70 Q N 0.971 120.674 119.800 -0.161 0.000 2.002 70 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 70 Q C 1.640 177.544 176.000 -0.160 0.000 0.988 70 Q CA 2.497 58.231 55.803 -0.115 0.000 0.843 70 Q CB -0.353 28.364 28.738 -0.035 0.000 0.908 70 Q HN 0.509 nan 8.270 nan 0.000 0.420 71 N N -0.215 118.421 118.700 -0.108 0.000 2.104 71 N HA -0.152 4.588 4.740 0.000 0.000 0.190 71 N C 1.593 177.015 175.510 -0.145 0.000 1.024 71 N CA 1.296 54.287 53.050 -0.100 0.000 0.853 71 N CB -0.241 38.214 38.487 -0.053 0.000 1.008 71 N HN 0.380 nan 8.380 nan 0.000 0.424 72 Q N 0.093 119.795 119.800 -0.164 0.000 2.297 72 Q HA -0.045 4.295 4.340 0.000 0.000 0.208 72 Q C 1.249 177.087 176.000 -0.271 0.000 0.981 72 Q CA 0.852 56.545 55.803 -0.183 0.000 0.876 72 Q CB 0.132 28.771 28.738 -0.165 0.000 0.921 72 Q HN 0.315 nan 8.270 nan 0.000 0.446 73 R N -1.642 118.626 120.500 -0.387 0.000 2.282 73 R HA 0.120 4.460 4.340 0.000 0.000 0.195 73 R C 1.375 177.399 176.300 -0.460 0.000 0.909 73 R CA 0.844 56.590 56.100 -0.589 0.000 1.039 73 R CB 0.768 30.323 30.300 -1.241 0.000 1.015 73 R HN 0.380 nan 8.270 nan 0.000 0.513 74 G N -0.194 108.427 108.800 -0.298 0.000 2.211 74 G HA2 -0.199 3.761 3.960 0.000 0.000 0.201 74 G HA3 -0.199 3.761 3.960 0.000 0.000 0.201 74 G C 0.539 175.398 174.900 -0.068 0.000 0.997 74 G CA -0.194 44.816 45.100 -0.149 0.000 0.652 74 G HN 0.569 nan 8.290 nan 0.000 0.500 75 G N -0.164 108.594 108.800 -0.070 0.000 2.636 75 G HA2 0.491 4.451 3.960 0.000 0.000 0.246 75 G HA3 0.491 4.451 3.960 0.000 0.000 0.246 75 G C -0.098 174.810 174.900 0.014 0.000 1.216 75 G CA -0.343 44.822 45.100 0.108 0.000 0.854 75 G HN 0.324 nan 8.290 nan 0.000 0.572 76 R N 0.491 120.995 120.500 0.007 0.000 2.337 76 R HA 0.443 4.783 4.340 0.000 0.000 0.319 76 R C 0.157 176.400 176.300 -0.096 0.000 0.954 76 R CA -0.658 55.419 56.100 -0.039 0.000 0.840 76 R CB 1.352 31.634 30.300 -0.031 0.000 1.164 76 R HN 0.655 nan 8.270 nan 0.000 0.472 77 A N 4.614 127.346 122.820 -0.146 0.000 2.567 77 A HA 0.189 4.509 4.320 0.000 0.000 0.240 77 A C -0.055 177.276 177.584 -0.422 0.000 1.053 77 A CA 0.344 52.179 52.037 -0.337 0.000 0.755 77 A CB 0.099 18.866 19.000 -0.389 0.000 0.978 77 A HN 0.659 nan 8.150 nan 0.000 0.507 78 L N 2.924 123.837 121.223 -0.516 0.000 2.404 78 L HA 0.481 4.821 4.340 0.000 0.000 0.272 78 L C -1.222 175.374 176.870 -0.457 0.000 0.980 78 L CA -0.316 54.306 54.840 -0.363 0.000 0.836 78 L CB 1.480 43.437 42.059 -0.171 0.000 1.238 78 L HN 0.676 nan 8.230 nan 0.000 0.408 79 F N 1.408 121.346 119.950 -0.020 0.000 2.422 79 F HA 0.564 5.092 4.527 0.000 0.000 0.333 79 F C 0.402 176.185 175.800 -0.028 0.000 1.095 79 F CA -0.486 57.494 58.000 -0.033 0.000 1.038 79 F CB 1.636 40.607 39.000 -0.049 0.000 1.156 79 F HN 0.395 nan 8.300 nan 0.000 0.483 80 Q N 0.294 120.193 119.800 0.165 0.000 2.418 80 Q HA 0.385 4.725 4.340 0.000 0.000 0.276 80 Q C -1.145 174.896 176.000 0.068 0.000 1.081 80 Q CA -1.022 54.832 55.803 0.085 0.000 0.864 80 Q CB 1.025 29.794 28.738 0.051 0.000 1.384 80 Q HN 0.461 nan 8.270 nan 0.000 0.467 81 D N -0.018 120.405 120.400 0.038 0.000 2.362 81 D HA 0.150 4.790 4.640 0.000 0.000 0.238 81 D C -0.528 175.782 176.300 0.017 0.000 1.212 81 D CA 0.421 54.431 54.000 0.017 0.000 0.902 81 D CB 0.433 41.243 40.800 0.018 0.000 1.180 81 D HN 0.278 nan 8.370 nan 0.000 0.445 82 I N 1.367 121.934 120.570 -0.005 0.000 2.354 82 I HA 0.140 4.311 4.170 0.000 0.000 0.286 82 I C 0.403 176.574 176.117 0.090 0.000 1.007 82 I CA -0.715 60.591 61.300 0.011 0.000 1.167 82 I CB 0.849 38.789 38.000 -0.099 0.000 1.320 82 I HN 0.017 nan 8.210 nan 0.000 0.458 83 K N 6.504 126.971 120.400 0.112 0.000 2.436 83 K HA 0.094 4.414 4.320 0.000 0.000 0.275 83 K C 0.203 176.931 176.600 0.214 0.000 0.999 83 K CA -0.263 56.098 56.287 0.123 0.000 0.980 83 K CB 0.747 33.292 32.500 0.077 0.000 0.919 83 K HN 0.543 nan 8.250 nan 0.000 0.484 84 K N 2.353 122.852 120.400 0.165 0.000 2.230 84 K HA 0.197 4.517 4.320 0.000 0.000 0.253 84 K C -2.468 174.110 176.600 -0.036 0.000 1.008 84 K CA -1.400 54.934 56.287 0.079 0.000 0.910 84 K CB -0.200 32.313 32.500 0.021 0.000 0.994 84 K HN 0.165 nan 8.250 nan 0.000 0.495 85 P HA -0.031 nan 4.420 nan 0.000 0.269 85 P C 0.012 177.280 177.300 -0.053 0.000 1.215 85 P CA -0.030 63.047 63.100 -0.038 0.000 0.780 85 P CB 0.718 32.442 31.700 0.040 0.000 0.898 86 A N 1.541 124.347 122.820 -0.024 0.000 2.070 86 A HA -0.106 4.214 4.320 0.000 0.000 0.220 86 A C 0.710 178.090 177.584 -0.340 0.000 1.159 86 A CA 1.539 53.493 52.037 -0.138 0.000 0.656 86 A CB -0.393 18.558 19.000 -0.081 0.000 0.800 86 A HN 0.535 nan 8.150 nan 0.000 0.453 87 E N -1.596 118.231 120.200 -0.621 0.000 2.393 87 E HA 0.316 4.666 4.350 0.000 0.000 0.273 87 E C -0.911 175.253 176.600 -0.726 0.000 0.918 87 E CA -0.621 55.267 56.400 -0.854 0.000 0.773 87 E CB 1.108 29.909 29.700 -1.499 0.000 1.275 87 E HN 0.091 nan 8.360 nan 0.000 0.451 88 D N 0.412 120.478 120.400 -0.558 0.000 2.324 88 D HA 0.065 4.705 4.640 0.000 0.000 0.212 88 D C -0.322 175.736 176.300 -0.405 0.000 0.984 88 D CA 0.829 54.627 54.000 -0.336 0.000 0.885 88 D CB 0.848 41.529 40.800 -0.199 0.000 0.996 88 D HN 0.320 nan 8.370 nan 0.000 0.505 89 E N -0.532 119.284 120.200 -0.640 0.000 2.238 89 E HA 0.252 4.602 4.350 0.000 0.000 0.267 89 E C -0.411 175.499 176.600 -1.151 0.000 0.887 89 E CA -0.606 55.336 56.400 -0.763 0.000 0.769 89 E CB 1.717 31.212 29.700 -0.341 0.000 1.187 89 E HN 0.046 nan 8.360 nan 0.000 0.416 90 W N 1.693 122.122 121.300 -1.451 0.000 2.991 90 W HA 0.299 4.959 4.660 0.000 0.000 0.391 90 W C 1.126 177.447 176.519 -0.331 0.000 1.054 90 W CA 0.375 57.271 57.345 -0.747 0.000 1.856 90 W CB 0.693 29.801 29.460 -0.587 0.000 1.132 90 W HN 1.003 nan 8.180 nan 0.000 0.601 91 G N 1.524 110.258 108.800 -0.111 0.000 2.531 91 G HA2 -0.307 3.653 3.960 0.000 0.000 0.274 91 G HA3 -0.307 3.653 3.960 0.000 0.000 0.274 91 G C 0.232 175.326 174.900 0.323 0.000 1.159 91 G CA 0.128 45.314 45.100 0.144 0.000 0.969 91 G HN 0.129 nan 8.290 nan 0.000 0.554 92 K N -0.062 120.514 120.400 0.292 0.000 2.185 92 K HA 0.604 4.924 4.320 0.000 0.000 0.240 92 K C 1.672 178.532 176.600 0.434 0.000 0.983 92 K CA -0.099 56.387 56.287 0.332 0.000 0.873 92 K CB 1.212 33.835 32.500 0.205 0.000 1.118 92 K HN 0.443 nan 8.250 nan 0.000 0.441 93 T N 1.724 116.530 114.554 0.419 0.000 2.620 93 T HA -0.151 4.199 4.350 0.000 0.000 0.267 93 T C -1.167 173.672 174.700 0.232 0.000 1.044 93 T CA 1.672 63.955 62.100 0.304 0.000 1.161 93 T CB -0.920 67.981 68.868 0.054 0.000 0.862 93 T HN 0.479 nan 8.240 nan 0.000 0.438 94 P HA -0.044 nan 4.420 nan 0.000 0.216 94 P C 1.187 178.602 177.300 0.192 0.000 1.150 94 P CA 1.016 64.209 63.100 0.156 0.000 0.837 94 P CB -0.076 31.705 31.700 0.135 0.000 0.786 95 D N -0.447 120.085 120.400 0.220 0.000 2.084 95 D HA -0.128 4.512 4.640 0.000 0.000 0.196 95 D C 2.017 178.485 176.300 0.280 0.000 0.985 95 D CA 1.612 55.743 54.000 0.218 0.000 0.826 95 D CB -0.666 40.255 40.800 0.202 0.000 0.978 95 D HN 0.053 nan 8.370 nan 0.000 0.456 96 A N 1.140 124.194 122.820 0.391 0.000 1.908 96 A HA -0.199 4.121 4.320 0.000 0.000 0.218 96 A C 2.171 179.972 177.584 0.362 0.000 1.181 96 A CA 1.803 54.098 52.037 0.431 0.000 0.627 96 A CB -0.558 18.888 19.000 0.743 0.000 0.818 96 A HN 0.140 nan 8.150 nan 0.000 0.445 97 M N -0.444 119.387 119.600 0.386 0.000 2.296 97 M HA -0.051 4.429 4.480 0.000 0.000 0.265 97 M C 1.747 178.199 176.300 0.253 0.000 1.064 97 M CA 1.635 57.142 55.300 0.345 0.000 1.109 97 M CB -0.334 32.376 32.600 0.184 0.000 1.396 97 M HN 0.382 nan 8.290 nan 0.000 0.430 98 K N -0.858 119.667 120.400 0.208 0.000 2.031 98 K HA 0.042 4.362 4.320 0.000 0.000 0.205 98 K C 1.992 178.684 176.600 0.153 0.000 1.049 98 K CA 1.157 57.540 56.287 0.160 0.000 0.939 98 K CB -0.315 32.266 32.500 0.135 0.000 0.717 98 K HN 0.389 nan 8.250 nan 0.000 0.438 99 A N 1.626 124.551 122.820 0.175 0.000 1.908 99 A HA -0.194 4.126 4.320 0.000 0.000 0.218 99 A C 2.354 179.989 177.584 0.085 0.000 1.181 99 A CA 2.054 54.186 52.037 0.159 0.000 0.627 99 A CB -0.843 18.331 19.000 0.289 0.000 0.818 99 A HN 0.353 nan 8.150 nan 0.000 0.445 100 A N -0.650 122.233 122.820 0.105 0.000 1.851 100 A HA -0.227 4.093 4.320 0.000 0.000 0.216 100 A C 2.330 180.034 177.584 0.200 0.000 1.195 100 A CA 2.163 54.309 52.037 0.182 0.000 0.622 100 A CB -0.626 18.651 19.000 0.463 0.000 0.831 100 A HN 0.613 nan 8.150 nan 0.000 0.444 101 M N -0.608 119.112 119.600 0.201 0.000 2.279 101 M HA -0.124 4.356 4.480 0.000 0.000 0.264 101 M C 2.136 178.497 176.300 0.103 0.000 1.062 101 M CA 1.436 56.830 55.300 0.156 0.000 1.099 101 M CB -0.224 32.459 32.600 0.138 0.000 1.394 101 M HN 0.476 nan 8.290 nan 0.000 0.426 102 A N 0.416 123.288 122.820 0.086 0.000 1.855 102 A HA -0.166 4.154 4.320 0.000 0.000 0.215 102 A C 1.930 179.534 177.584 0.033 0.000 1.191 102 A CA 1.506 53.576 52.037 0.056 0.000 0.613 102 A CB -1.028 18.006 19.000 0.056 0.000 0.829 102 A HN 0.552 nan 8.150 nan 0.000 0.442 103 L N -0.070 121.160 121.223 0.010 0.000 2.042 103 L HA -0.174 4.166 4.340 0.000 0.000 0.210 103 L C 2.083 178.944 176.870 -0.014 0.000 1.076 103 L CA 2.448 57.262 54.840 -0.043 0.000 0.749 103 L CB -0.746 41.217 42.059 -0.161 0.000 0.893 103 L HN 0.367 nan 8.230 nan 0.000 0.432 104 E N -0.022 120.210 120.200 0.053 0.000 2.150 104 E HA -0.182 4.168 4.350 0.000 0.000 0.193 104 E C 2.193 178.824 176.600 0.052 0.000 0.985 104 E CA 0.966 57.412 56.400 0.077 0.000 0.814 104 E CB -0.181 29.604 29.700 0.141 0.000 0.752 104 E HN 0.577 nan 8.360 nan 0.000 0.466 105 K N 0.655 121.084 120.400 0.049 0.000 2.155 105 K HA -0.071 4.249 4.320 0.000 0.000 0.203 105 K C 2.150 178.764 176.600 0.025 0.000 1.052 105 K CA 0.596 56.907 56.287 0.039 0.000 0.948 105 K CB 0.030 32.554 32.500 0.040 0.000 0.728 105 K HN -0.028 nan 8.250 nan 0.000 0.448 106 K N 1.331 121.739 120.400 0.012 0.000 2.025 106 K HA -0.092 4.228 4.320 0.000 0.000 0.207 106 K C 2.113 178.709 176.600 -0.007 0.000 1.049 106 K CA 0.891 57.178 56.287 0.001 0.000 0.933 106 K CB -0.000 32.493 32.500 -0.011 0.000 0.714 106 K HN 0.033 nan 8.250 nan 0.000 0.438 107 L N 0.967 122.172 121.223 -0.030 0.000 2.017 107 L HA -0.216 4.124 4.340 0.000 0.000 0.208 107 L C 2.362 179.245 176.870 0.023 0.000 1.073 107 L CA 1.486 56.292 54.840 -0.055 0.000 0.745 107 L CB -0.618 41.352 42.059 -0.148 0.000 0.894 107 L HN 0.317 nan 8.230 nan 0.000 0.432 108 N N -0.308 118.417 118.700 0.042 0.000 2.149 108 N HA -0.267 4.473 4.740 0.000 0.000 0.188 108 N C 1.847 177.387 175.510 0.050 0.000 1.019 108 N CA 1.288 54.376 53.050 0.064 0.000 0.857 108 N CB 0.014 38.535 38.487 0.056 0.000 0.997 108 N HN 0.180 nan 8.380 nan 0.000 0.426 109 Q N 0.208 120.029 119.800 0.036 0.000 2.046 109 Q HA 0.106 4.446 4.340 0.000 0.000 0.200 109 Q C 1.945 177.968 176.000 0.038 0.000 0.975 109 Q CA 1.970 57.791 55.803 0.031 0.000 0.836 109 Q CB -0.853 27.899 28.738 0.023 0.000 0.896 109 Q HN 0.403 nan 8.270 nan 0.000 0.428 110 A N 0.331 123.174 122.820 0.038 0.000 1.908 110 A HA -0.179 4.141 4.320 0.000 0.000 0.218 110 A C 2.173 179.795 177.584 0.062 0.000 1.181 110 A CA 1.642 53.706 52.037 0.046 0.000 0.627 110 A CB -0.904 18.122 19.000 0.044 0.000 0.818 110 A HN 0.458 nan 8.150 nan 0.000 0.445 111 L N -0.973 120.296 121.223 0.076 0.000 1.994 111 L HA -0.201 4.139 4.340 0.000 0.000 0.208 111 L C 2.602 179.526 176.870 0.090 0.000 1.071 111 L CA 1.380 56.269 54.840 0.082 0.000 0.745 111 L CB -0.620 41.503 42.059 0.107 0.000 0.892 111 L HN 0.358 nan 8.230 nan 0.000 0.431 112 L N -0.512 120.753 121.223 0.070 0.000 2.127 112 L HA -0.253 4.087 4.340 0.000 0.000 0.211 112 L C 2.256 179.180 176.870 0.088 0.000 1.089 112 L CA 1.041 55.919 54.840 0.062 0.000 0.757 112 L CB -0.586 41.488 42.059 0.025 0.000 0.899 112 L HN 0.305 nan 8.230 nan 0.000 0.434 113 D N -0.247 120.194 120.400 0.068 0.000 2.084 113 D HA -0.179 4.461 4.640 0.000 0.000 0.194 113 D C 2.056 178.394 176.300 0.063 0.000 0.990 113 D CA 1.105 55.139 54.000 0.056 0.000 0.826 113 D CB -0.144 40.679 40.800 0.039 0.000 0.971 113 D HN 0.129 nan 8.370 nan 0.000 0.453 114 L N 0.833 122.095 121.223 0.066 0.000 2.046 114 L HA -0.168 4.173 4.340 0.000 0.000 0.208 114 L C 2.239 179.149 176.870 0.067 0.000 1.077 114 L CA 1.817 56.688 54.840 0.051 0.000 0.747 114 L CB -0.838 41.248 42.059 0.045 0.000 0.896 114 L HN 0.175 nan 8.230 nan 0.000 0.432 115 H N -0.292 118.790 119.070 0.021 0.000 2.422 115 H HA -0.135 4.421 4.556 0.000 0.000 0.298 115 H C 1.902 177.243 175.328 0.022 0.000 1.098 115 H CA 1.514 57.579 56.048 0.027 0.000 1.315 115 H CB 0.185 29.965 29.762 0.029 0.000 1.382 115 H HN 0.495 nan 8.280 nan 0.000 0.523 116 A N 1.133 124.052 122.820 0.166 0.000 1.877 116 A HA -0.144 4.177 4.320 0.000 0.000 0.216 116 A C 2.567 180.167 177.584 0.025 0.000 1.186 116 A CA 1.414 53.515 52.037 0.108 0.000 0.620 116 A CB -0.927 18.121 19.000 0.081 0.000 0.822 116 A HN 0.405 nan 8.150 nan 0.000 0.443 117 L N 0.271 121.497 121.223 0.005 0.000 2.046 117 L HA -0.052 4.288 4.340 0.000 0.000 0.208 117 L C 2.432 179.271 176.870 -0.052 0.000 1.077 117 L CA 2.246 57.072 54.840 -0.023 0.000 0.747 117 L CB -1.149 40.893 42.059 -0.030 0.000 0.896 117 L HN 0.337 nan 8.230 nan 0.000 0.432 118 G N -1.552 107.199 108.800 -0.082 0.000 2.476 118 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 118 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 118 G C 1.568 176.402 174.900 -0.111 0.000 1.164 118 G CA 1.045 46.075 45.100 -0.118 0.000 0.768 118 G HN 0.503 nan 8.290 nan 0.000 0.560 119 S N 1.082 116.709 115.700 -0.123 0.000 2.402 119 S HA 0.067 4.537 4.470 0.000 0.000 0.229 119 S C 2.746 177.331 174.600 -0.025 0.000 1.021 119 S CA 1.077 59.241 58.200 -0.061 0.000 0.974 119 S CB -0.314 62.881 63.200 -0.008 0.000 0.800 119 S HN 0.619 nan 8.310 nan 0.000 0.484 120 A N 2.255 125.062 122.820 -0.023 0.000 1.877 120 A HA -0.069 4.251 4.320 0.000 0.000 0.216 120 A C 1.943 179.515 177.584 -0.020 0.000 1.186 120 A CA 1.086 53.114 52.037 -0.015 0.000 0.620 120 A CB -0.287 18.705 19.000 -0.015 0.000 0.822 120 A HN 0.241 nan 8.150 nan 0.000 0.443 121 R N 0.481 120.962 120.500 -0.031 0.000 2.335 121 R HA 0.047 4.387 4.340 0.000 0.000 0.223 121 R C 0.235 176.525 176.300 -0.017 0.000 0.940 121 R CA 0.866 56.947 56.100 -0.031 0.000 1.086 121 R CB -1.476 28.794 30.300 -0.052 0.000 1.073 121 R HN 0.763 nan 8.270 nan 0.000 0.504 122 T N -0.489 114.057 114.554 -0.014 0.000 3.433 122 T HA -0.207 4.143 4.350 0.000 0.000 0.412 122 T C -0.340 174.367 174.700 0.012 0.000 0.768 122 T CA 0.726 62.825 62.100 -0.002 0.000 2.077 122 T CB -1.392 67.479 68.868 0.006 0.000 1.700 122 T HN 0.202 nan 8.240 nan 0.000 0.666 123 D N 2.011 122.416 120.400 0.008 0.000 2.434 123 D HA 0.322 4.962 4.640 0.000 0.000 0.275 123 D C -0.714 175.613 176.300 0.046 0.000 1.172 123 D CA -2.414 51.615 54.000 0.048 0.000 0.916 123 D CB 1.463 42.296 40.800 0.056 0.000 1.041 123 D HN 0.238 nan 8.370 nan 0.000 0.501 124 P HA -0.185 nan 4.420 nan 0.000 0.220 124 P C 1.374 178.730 177.300 0.094 0.000 1.148 124 P CA 0.873 64.009 63.100 0.059 0.000 0.803 124 P CB 0.222 31.962 31.700 0.066 0.000 0.782 125 H N 0.181 119.288 119.070 0.060 0.000 2.357 125 H HA -0.080 4.476 4.556 0.000 0.000 0.301 125 H C 1.962 177.371 175.328 0.134 0.000 1.082 125 H CA 1.078 57.176 56.048 0.083 0.000 1.342 125 H CB -0.327 29.463 29.762 0.046 0.000 1.389 125 H HN -0.019 nan 8.280 nan 0.000 0.511 126 L N 0.607 121.877 121.223 0.079 0.000 2.056 126 L HA -0.140 4.200 4.340 0.000 0.000 0.207 126 L C 2.721 179.639 176.870 0.079 0.000 1.078 126 L CA 1.401 56.299 54.840 0.097 0.000 0.749 126 L CB -0.844 41.288 42.059 0.122 0.000 0.901 126 L HN 0.317 nan 8.230 nan 0.000 0.433 127 C N -0.425 118.863 119.300 -0.021 0.000 2.432 127 C HA -0.178 4.282 4.460 0.000 0.000 0.277 127 C C 2.590 177.646 174.990 0.111 0.000 1.249 127 C CA 1.068 60.041 59.018 -0.074 0.000 1.725 127 C CB -1.010 26.597 27.740 -0.221 0.000 2.028 127 C HN 0.658 nan 8.230 nan 0.000 0.477 128 D N -0.290 120.153 120.400 0.071 0.000 2.117 128 D HA -0.178 4.462 4.640 0.000 0.000 0.197 128 D C 1.988 178.346 176.300 0.097 0.000 0.987 128 D CA 1.218 55.260 54.000 0.070 0.000 0.829 128 D CB -0.281 40.542 40.800 0.040 0.000 0.961 128 D HN 0.534 nan 8.370 nan 0.000 0.460 129 F N 1.328 121.233 119.950 -0.075 0.000 2.120 129 F HA -0.213 4.314 4.527 0.000 0.000 0.300 129 F C 2.199 178.132 175.800 0.222 0.000 1.095 129 F CA 1.238 59.265 58.000 0.046 0.000 1.249 129 F CB -0.169 38.786 39.000 -0.076 0.000 0.995 129 F HN -0.062 nan 8.300 nan 0.000 0.480 130 L N 0.108 121.386 121.223 0.091 0.000 2.044 130 L HA -0.168 4.172 4.340 0.000 0.000 0.205 130 L C 2.429 179.356 176.870 0.095 0.000 1.075 130 L CA 1.611 56.492 54.840 0.068 0.000 0.747 130 L CB -0.847 41.310 42.059 0.165 0.000 0.903 130 L HN 0.125 nan 8.230 nan 0.000 0.435 131 E N -0.396 119.861 120.200 0.094 0.000 2.085 131 E HA -0.206 4.144 4.350 0.000 0.000 0.194 131 E C 2.066 178.632 176.600 -0.057 0.000 0.994 131 E CA 1.900 58.318 56.400 0.031 0.000 0.801 131 E CB -0.149 29.578 29.700 0.045 0.000 0.743 131 E HN 0.469 nan 8.360 nan 0.000 0.453 132 T N -0.232 114.242 114.554 -0.133 0.000 2.851 132 T HA -0.056 4.294 4.350 0.000 0.000 0.262 132 T C 1.309 175.656 174.700 -0.588 0.000 1.043 132 T CA 0.894 62.780 62.100 -0.357 0.000 1.140 132 T CB -0.023 68.585 68.868 -0.434 0.000 0.872 132 T HN 0.267 nan 8.240 nan 0.000 0.446 133 H N -1.484 117.474 119.070 -0.187 0.000 2.755 133 H HA 0.353 4.909 4.556 0.000 0.000 0.273 133 H C 0.617 175.583 175.328 -0.603 0.000 1.055 133 H CA 0.089 55.903 56.048 -0.389 0.000 1.191 133 H CB 0.563 29.994 29.762 -0.551 0.000 1.536 133 H HN 0.367 nan 8.280 nan 0.000 0.529 134 F N -0.690 119.186 119.950 -0.123 0.000 2.334 134 F HA 0.116 4.643 4.527 0.000 0.000 0.269 134 F C 2.134 177.930 175.800 -0.006 0.000 0.879 134 F CA -0.109 57.865 58.000 -0.043 0.000 1.102 134 F CB 0.069 39.046 39.000 -0.038 0.000 1.032 134 F HN -0.132 nan 8.300 nan 0.000 0.782 135 L N 0.575 121.901 121.223 0.170 0.000 1.956 135 L HA -0.271 4.069 4.340 0.000 0.000 0.216 135 L C 2.017 178.911 176.870 0.040 0.000 1.073 135 L CA 2.326 57.217 54.840 0.085 0.000 0.762 135 L CB -0.659 41.418 42.059 0.030 0.000 0.889 135 L HN 0.190 nan 8.230 nan 0.000 0.433 136 D N -0.512 119.889 120.400 0.001 0.000 2.178 136 D HA -0.191 4.449 4.640 0.000 0.000 0.201 136 D C 2.059 178.352 176.300 -0.012 0.000 0.980 136 D CA 0.878 54.868 54.000 -0.016 0.000 0.842 136 D CB 0.168 40.943 40.800 -0.041 0.000 0.948 136 D HN 0.195 nan 8.370 nan 0.000 0.472 137 E N 0.405 120.595 120.200 -0.016 0.000 2.106 137 E HA -0.142 4.208 4.350 0.000 0.000 0.192 137 E C 2.009 178.624 176.600 0.025 0.000 0.984 137 E CA 0.705 57.094 56.400 -0.018 0.000 0.806 137 E CB -0.178 29.487 29.700 -0.059 0.000 0.750 137 E HN 0.487 nan 8.360 nan 0.000 0.458 138 E N 0.536 120.773 120.200 0.062 0.000 2.072 138 E HA -0.068 4.282 4.350 0.000 0.000 0.190 138 E C 2.385 179.017 176.600 0.054 0.000 0.982 138 E CA 0.411 56.860 56.400 0.081 0.000 0.803 138 E CB -0.264 29.503 29.700 0.113 0.000 0.755 138 E HN 0.072 nan 8.360 nan 0.000 0.453 139 V N 1.645 121.580 119.914 0.036 0.000 2.261 139 V HA -0.273 3.847 4.120 0.000 0.000 0.246 139 V C 2.328 178.432 176.094 0.016 0.000 1.047 139 V CA 1.914 64.227 62.300 0.022 0.000 1.015 139 V CB -0.396 31.432 31.823 0.008 0.000 0.642 139 V HN 0.204 nan 8.190 nan 0.000 0.446 140 K N -0.552 119.852 120.400 0.007 0.000 2.113 140 K HA -0.219 4.101 4.320 0.000 0.000 0.208 140 K C 2.024 178.630 176.600 0.011 0.000 1.047 140 K CA 1.560 57.847 56.287 -0.000 0.000 0.928 140 K CB -0.360 32.134 32.500 -0.011 0.000 0.716 140 K HN 0.270 nan 8.250 nan 0.000 0.446 141 L N 1.003 122.242 121.223 0.027 0.000 2.156 141 L HA -0.044 4.296 4.340 0.000 0.000 0.208 141 L C 1.709 178.625 176.870 0.077 0.000 1.095 141 L CA 1.409 56.280 54.840 0.052 0.000 0.770 141 L CB -0.080 42.011 42.059 0.055 0.000 0.914 141 L HN 0.145 nan 8.230 nan 0.000 0.439 142 I N -0.659 119.949 120.570 0.064 0.000 2.233 142 I HA -0.249 3.921 4.170 0.000 0.000 0.243 142 I C 2.439 178.582 176.117 0.043 0.000 1.093 142 I CA 1.135 62.475 61.300 0.068 0.000 1.380 142 I CB -0.392 37.642 38.000 0.056 0.000 1.067 142 I HN 0.203 nan 8.210 nan 0.000 0.413 143 K N 2.018 122.430 120.400 0.019 0.000 2.020 143 K HA -0.258 4.062 4.320 0.000 0.000 0.212 143 K C 2.100 178.681 176.600 -0.031 0.000 1.050 143 K CA 1.854 58.138 56.287 -0.006 0.000 0.929 143 K CB -0.309 32.182 32.500 -0.015 0.000 0.714 143 K HN 0.083 nan 8.250 nan 0.000 0.443 144 K N -0.296 120.083 120.400 -0.034 0.000 2.103 144 K HA -0.146 4.174 4.320 0.000 0.000 0.207 144 K C 2.065 178.584 176.600 -0.136 0.000 1.048 144 K CA 1.934 58.158 56.287 -0.105 0.000 0.930 144 K CB -0.108 32.374 32.500 -0.030 0.000 0.716 144 K HN 0.235 nan 8.250 nan 0.000 0.444 145 M N -0.518 119.105 119.600 0.039 0.000 2.288 145 M HA -0.025 4.455 4.480 0.000 0.000 0.266 145 M C 2.109 178.453 176.300 0.072 0.000 1.072 145 M CA 1.300 56.674 55.300 0.123 0.000 1.132 145 M CB -0.070 32.653 32.600 0.206 0.000 1.386 145 M HN 0.348 nan 8.290 nan 0.000 0.432 146 G N 0.557 109.376 108.800 0.031 0.000 2.453 146 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 146 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 146 G C 0.881 175.780 174.900 -0.001 0.000 1.201 146 G CA 1.298 46.410 45.100 0.020 0.000 0.784 146 G HN 0.327 nan 8.290 nan 0.000 0.545 147 D N -0.027 120.340 120.400 -0.055 0.000 2.133 147 D HA -0.109 4.531 4.640 0.000 0.000 0.195 147 D C 2.236 178.509 176.300 -0.045 0.000 0.997 147 D CA 0.972 54.922 54.000 -0.082 0.000 0.840 147 D CB -0.345 40.357 40.800 -0.163 0.000 0.947 147 D HN 0.282 nan 8.370 nan 0.000 0.452 148 H N -0.129 118.908 119.070 -0.054 0.000 2.353 148 H HA 0.003 4.559 4.556 0.000 0.000 0.300 148 H C 2.368 177.664 175.328 -0.054 0.000 1.090 148 H CA 0.652 56.641 56.048 -0.099 0.000 1.327 148 H CB -0.540 29.105 29.762 -0.194 0.000 1.383 148 H HN 0.187 nan 8.280 nan 0.000 0.508 149 L N -0.287 121.003 121.223 0.112 0.000 2.017 149 L HA -0.168 4.172 4.340 0.000 0.000 0.208 149 L C 2.552 179.474 176.870 0.087 0.000 1.073 149 L CA 1.482 56.376 54.840 0.089 0.000 0.745 149 L CB -0.546 41.560 42.059 0.077 0.000 0.894 149 L HN 0.222 nan 8.230 nan 0.000 0.432 150 T N -0.455 114.133 114.554 0.057 0.000 2.684 150 T HA -0.193 4.157 4.350 0.000 0.000 0.267 150 T C 1.712 176.462 174.700 0.083 0.000 1.036 150 T CA 1.565 63.697 62.100 0.052 0.000 1.148 150 T CB -0.269 68.610 68.868 0.019 0.000 0.863 150 T HN 0.356 nan 8.240 nan 0.000 0.436 151 N N 0.778 119.517 118.700 0.065 0.000 2.142 151 N HA 0.032 4.772 4.740 0.000 0.000 0.186 151 N C 1.981 177.523 175.510 0.052 0.000 1.023 151 N CA 0.846 53.929 53.050 0.055 0.000 0.852 151 N CB -0.232 38.286 38.487 0.052 0.000 0.998 151 N HN 0.327 nan 8.380 nan 0.000 0.424 152 L N 0.599 121.856 121.223 0.057 0.000 2.017 152 L HA -0.194 4.146 4.340 0.000 0.000 0.208 152 L C 2.620 179.528 176.870 0.064 0.000 1.073 152 L CA 1.145 56.007 54.840 0.037 0.000 0.745 152 L CB -0.714 41.362 42.059 0.029 0.000 0.894 152 L HN 0.358 nan 8.230 nan 0.000 0.432 153 H N 0.657 119.736 119.070 0.016 0.000 2.352 153 H HA -0.224 4.332 4.556 0.000 0.000 0.299 153 H C 2.379 177.714 175.328 0.013 0.000 1.097 153 H CA 1.898 57.957 56.048 0.019 0.000 1.311 153 H CB 0.121 29.896 29.762 0.022 0.000 1.377 153 H HN 0.221 nan 8.280 nan 0.000 0.504 154 R N 0.414 120.972 120.500 0.095 0.000 2.120 154 R HA -0.110 4.230 4.340 0.000 0.000 0.234 154 R C 0.876 177.162 176.300 -0.024 0.000 1.123 154 R CA 0.672 56.796 56.100 0.041 0.000 0.975 154 R CB -0.153 30.183 30.300 0.059 0.000 0.866 154 R HN 0.139 nan 8.270 nan 0.000 0.446 155 L N 0.987 122.193 121.223 -0.028 0.000 2.803 155 L HA 0.125 4.465 4.340 0.000 0.000 0.241 155 L C 1.010 177.846 176.870 -0.056 0.000 1.404 155 L CA 0.518 55.337 54.840 -0.035 0.000 1.211 155 L CB 0.675 42.718 42.059 -0.026 0.000 1.585 155 L HN 0.308 nan 8.230 nan 0.000 0.430 156 G N -1.921 106.830 108.800 -0.081 0.000 2.798 156 G HA2 0.307 4.267 3.960 0.000 0.000 0.202 156 G HA3 0.307 4.267 3.960 0.000 0.000 0.202 156 G C 0.781 175.644 174.900 -0.062 0.000 1.149 156 G CA 0.546 45.592 45.100 -0.089 0.000 0.713 156 G HN 0.448 nan 8.290 nan 0.000 0.749 157 G N 0.864 109.627 108.800 -0.061 0.000 3.329 157 G HA2 0.458 4.418 3.960 0.000 0.000 0.180 157 G HA3 0.458 4.418 3.960 0.000 0.000 0.180 157 G C -0.023 174.864 174.900 -0.021 0.000 1.640 157 G CA 0.632 45.711 45.100 -0.035 0.000 1.018 157 G HN 0.207 nan 8.290 nan 0.000 0.581 158 P HA -0.013 nan 4.420 nan 0.000 0.215 158 P C 0.463 177.760 177.300 -0.005 0.000 1.157 158 P CA 1.036 64.132 63.100 -0.006 0.000 0.868 158 P CB 0.115 31.814 31.700 -0.001 0.000 0.788 159 E N 0.000 120.198 120.200 -0.003 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 159 E CB 0.000 29.705 29.700 0.009 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440