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 1pzv_1_A DATA FIRST_RESID 4 DATA SEQUENCE SSLLLKKQLA DMRRVPVDGF SAGLVDDNDI YKWEVLVIGP PDTLYEGGFF DATA SEQUENCE KAILDFPRDY PQKPPKMKFI SEIWHPNIDK EGNVCISILH DPXXXXXXXX DATA SEQUENCE XPEERWLPVH TVETILLSVI SMLTDPNFES PANVDAAKMQ RENYAEFKKK DATA SEQUENCE VAQCVRRSQE E 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.667 174.600 0.111 0.000 1.055 4 S CA 0.000 58.300 58.200 0.167 0.000 1.107 4 S CB 0.000 63.340 63.200 0.234 0.000 0.593 5 S N 1.350 117.110 115.700 0.098 0.000 2.453 5 S HA 0.136 4.270 4.470 -0.560 0.000 0.231 5 S C 1.760 176.348 174.600 -0.020 0.000 1.005 5 S CA 1.073 59.266 58.200 -0.013 0.000 0.949 5 S CB -0.546 62.701 63.200 0.078 0.000 0.774 5 S HN 0.525 nan 8.310 nan 0.000 0.510 6 L N 0.627 121.864 121.223 0.023 0.000 2.095 6 L HA 0.078 4.081 4.340 -0.560 0.000 0.204 6 L C 2.181 179.065 176.870 0.024 0.000 1.080 6 L CA 1.405 56.256 54.840 0.018 0.000 0.759 6 L CB -0.772 41.303 42.059 0.028 0.000 0.914 6 L HN 0.414 nan 8.230 nan 0.000 0.439 7 L N 0.386 121.639 121.223 0.050 0.000 2.046 7 L HA -0.188 3.816 4.340 -0.560 0.000 0.208 7 L C 2.415 179.338 176.870 0.090 0.000 1.077 7 L CA 1.687 56.576 54.840 0.081 0.000 0.747 7 L CB -0.545 41.584 42.059 0.117 0.000 0.896 7 L HN 0.204 nan 8.230 nan 0.000 0.432 8 L N -0.854 120.388 121.223 0.031 0.000 2.093 8 L HA -0.226 3.778 4.340 -0.560 0.000 0.208 8 L C 2.566 179.448 176.870 0.021 0.000 1.085 8 L CA 1.376 56.186 54.840 -0.049 0.000 0.755 8 L CB -0.490 41.378 42.059 -0.318 0.000 0.904 8 L HN 0.265 nan 8.230 nan 0.000 0.435 9 K N -0.035 120.344 120.400 -0.035 0.000 2.097 9 K HA -0.231 3.753 4.320 -0.560 0.000 0.206 9 K C 2.130 178.715 176.600 -0.024 0.000 1.049 9 K CA 1.270 57.525 56.287 -0.054 0.000 0.933 9 K CB -0.054 32.414 32.500 -0.053 0.000 0.717 9 K HN -0.004 nan 8.250 nan 0.000 0.442 10 K N 1.664 122.070 120.400 0.010 0.000 2.025 10 K HA -0.135 3.849 4.320 -0.560 0.000 0.207 10 K C 1.976 178.607 176.600 0.051 0.000 1.049 10 K CA 1.598 57.899 56.287 0.023 0.000 0.933 10 K CB -0.087 32.433 32.500 0.032 0.000 0.714 10 K HN 0.118 nan 8.250 nan 0.000 0.438 11 Q N -0.132 119.729 119.800 0.102 0.000 2.084 11 Q HA -0.145 3.859 4.340 -0.560 0.000 0.202 11 Q C 2.048 178.169 176.000 0.202 0.000 0.978 11 Q CA 1.511 57.414 55.803 0.167 0.000 0.844 11 Q CB -0.306 28.565 28.738 0.222 0.000 0.898 11 Q HN 0.271 nan 8.270 nan 0.000 0.426 12 L N 0.842 122.171 121.223 0.177 0.000 2.042 12 L HA -0.150 3.854 4.340 -0.560 0.000 0.210 12 L C 2.164 178.949 176.870 -0.142 0.000 1.076 12 L CA 2.155 56.890 54.840 -0.175 0.000 0.749 12 L CB -0.827 40.853 42.059 -0.632 0.000 0.893 12 L HN 0.123 nan 8.230 nan 0.000 0.432 13 A N -0.751 122.019 122.820 -0.083 0.000 1.902 13 A HA -0.207 3.777 4.320 -0.560 0.000 0.217 13 A C 2.000 179.571 177.584 -0.022 0.000 1.181 13 A CA 1.844 53.844 52.037 -0.062 0.000 0.623 13 A CB -0.831 18.143 19.000 -0.044 0.000 0.818 13 A HN 0.565 nan 8.150 nan 0.000 0.443 14 D N -0.845 119.562 120.400 0.012 0.000 2.097 14 D HA -0.155 4.149 4.640 -0.560 0.000 0.195 14 D C 1.817 178.137 176.300 0.033 0.000 0.989 14 D CA 1.605 55.621 54.000 0.027 0.000 0.827 14 D CB -0.413 40.414 40.800 0.044 0.000 0.966 14 D HN 0.322 nan 8.370 nan 0.000 0.456 15 M N 0.930 120.561 119.600 0.052 0.000 2.089 15 M HA -0.182 3.962 4.480 -0.560 0.000 0.257 15 M C 1.947 178.268 176.300 0.036 0.000 1.071 15 M CA 1.627 56.969 55.300 0.069 0.000 1.096 15 M CB -0.123 32.548 32.600 0.118 0.000 1.330 15 M HN -0.117 nan 8.290 nan 0.000 0.403 16 R N -1.852 118.642 120.500 -0.010 0.000 2.148 16 R HA -0.045 3.958 4.340 -0.560 0.000 0.223 16 R C 2.378 178.677 176.300 -0.002 0.000 1.088 16 R CA 1.222 57.310 56.100 -0.019 0.000 0.985 16 R CB -0.274 29.988 30.300 -0.065 0.000 0.880 16 R HN 0.408 nan 8.270 nan 0.000 0.451 17 R N 0.487 120.988 120.500 0.002 0.000 2.080 17 R HA 0.040 4.043 4.340 -0.560 0.000 0.222 17 R C -0.225 176.087 176.300 0.020 0.000 1.107 17 R CA 0.871 56.976 56.100 0.007 0.000 0.980 17 R CB 0.677 30.979 30.300 0.003 0.000 0.879 17 R HN -0.041 nan 8.270 nan 0.000 0.439 18 V N 3.224 123.155 119.914 0.028 0.000 2.380 18 V HA 0.363 4.147 4.120 -0.560 0.000 0.268 18 V C -2.486 173.640 176.094 0.054 0.000 1.008 18 V CA -1.808 60.515 62.300 0.038 0.000 0.823 18 V CB 1.182 33.026 31.823 0.033 0.000 1.053 18 V HN 0.181 nan 8.190 nan 0.000 0.446 19 P HA 0.291 nan 4.420 nan 0.000 0.276 19 P C -0.294 177.074 177.300 0.115 0.000 1.261 19 P CA -0.371 62.788 63.100 0.099 0.000 0.800 19 P CB 0.898 32.668 31.700 0.116 0.000 1.066 20 V N 1.448 121.451 119.914 0.149 0.000 2.387 20 V HA 0.007 3.790 4.120 -0.560 0.000 0.260 20 V C 0.501 176.770 176.094 0.291 0.000 1.054 20 V CA -0.084 62.319 62.300 0.171 0.000 0.967 20 V CB -0.626 31.246 31.823 0.083 0.000 1.036 20 V HN 0.635 nan 8.190 nan 0.000 0.481 21 D N 5.063 125.573 120.400 0.184 0.000 3.264 21 D HA 0.111 4.415 4.640 -0.560 0.000 0.213 21 D C 1.190 177.567 176.300 0.127 0.000 1.112 21 D CA 1.985 56.066 54.000 0.135 0.000 0.777 21 D CB 0.010 40.864 40.800 0.089 0.000 1.156 21 D HN 1.061 nan 8.370 nan 0.000 0.556 22 G N 2.485 111.305 108.800 0.033 0.000 2.131 22 G HA2 -0.214 3.410 3.960 -0.560 0.000 0.223 22 G HA3 -0.214 3.410 3.960 -0.560 0.000 0.223 22 G C -0.073 174.601 174.900 -0.377 0.000 0.990 22 G CA -0.107 44.893 45.100 -0.168 0.000 0.671 22 G HN 0.435 nan 8.290 nan 0.000 0.521 23 F N 0.476 120.450 119.950 0.040 0.000 2.561 23 F HA 0.703 4.921 4.527 -0.514 0.000 0.313 23 F C 0.154 175.989 175.800 0.058 0.000 1.126 23 F CA -0.677 57.357 58.000 0.055 0.000 0.918 23 F CB 2.501 41.538 39.000 0.061 0.000 1.199 23 F HN 0.104 nan 8.300 nan 0.000 0.444 24 S N 2.764 118.605 115.700 0.234 0.000 2.552 24 S HA 0.886 5.020 4.470 -0.560 0.000 0.314 24 S C -0.888 173.801 174.600 0.148 0.000 1.099 24 S CA -0.316 57.975 58.200 0.151 0.000 1.070 24 S CB 0.750 64.014 63.200 0.107 0.000 0.998 24 S HN 0.825 nan 8.310 nan 0.000 0.474 25 A N 3.584 126.465 122.820 0.102 0.000 2.337 25 A HA 0.972 4.955 4.320 -0.560 0.000 0.329 25 A C 0.369 177.895 177.584 -0.096 0.000 1.146 25 A CA -0.309 51.764 52.037 0.061 0.000 0.800 25 A CB 1.287 20.360 19.000 0.122 0.000 1.220 25 A HN 1.220 nan 8.150 nan 0.000 0.472 26 G N -0.127 108.590 108.800 -0.137 0.000 2.663 26 G HA2 0.569 4.192 3.960 -0.560 0.000 0.299 26 G HA3 0.569 4.192 3.960 -0.560 0.000 0.299 26 G C -1.610 173.134 174.900 -0.261 0.000 1.372 26 G CA -0.708 44.265 45.100 -0.212 0.000 0.781 26 G HN 0.702 nan 8.290 nan 0.000 0.491 27 L N 0.795 121.886 121.223 -0.220 0.000 2.329 27 L HA 0.335 4.339 4.340 -0.560 0.000 0.279 27 L C 1.426 178.270 176.870 -0.043 0.000 1.014 27 L CA -0.945 53.799 54.840 -0.159 0.000 0.814 27 L CB 2.102 44.051 42.059 -0.184 0.000 1.257 27 L HN 0.353 nan 8.230 nan 0.000 0.424 28 V N 0.084 120.011 119.914 0.022 0.000 2.295 28 V HA -0.153 3.631 4.120 -0.560 0.000 0.246 28 V C 0.623 176.730 176.094 0.021 0.000 1.049 28 V CA 1.613 63.934 62.300 0.035 0.000 1.024 28 V CB -0.273 31.589 31.823 0.065 0.000 0.648 28 V HN 0.801 nan 8.190 nan 0.000 0.447 29 D N -0.594 119.822 120.400 0.026 0.000 2.481 29 D HA 0.118 4.422 4.640 -0.560 0.000 0.246 29 D C 0.167 176.467 176.300 0.001 0.000 1.109 29 D CA -0.348 53.664 54.000 0.019 0.000 0.845 29 D CB 1.565 42.388 40.800 0.038 0.000 1.160 29 D HN 0.100 nan 8.370 nan 0.000 0.534 30 D N 2.240 122.630 120.400 -0.016 0.000 2.315 30 D HA -0.124 4.180 4.640 -0.560 0.000 0.211 30 D C 0.383 176.669 176.300 -0.023 0.000 0.977 30 D CA 0.802 54.781 54.000 -0.035 0.000 0.894 30 D CB 0.404 41.184 40.800 -0.034 0.000 0.910 30 D HN 0.394 nan 8.370 nan 0.000 0.490 31 N N 0.718 119.420 118.700 0.002 0.000 2.273 31 N HA 0.001 4.404 4.740 -0.560 0.000 0.231 31 N C -0.713 174.825 175.510 0.047 0.000 1.134 31 N CA 0.035 53.095 53.050 0.016 0.000 0.856 31 N CB 0.965 39.464 38.487 0.020 0.000 1.068 31 N HN 0.046 nan 8.380 nan 0.000 0.510 32 D N 0.492 120.925 120.400 0.055 0.000 2.364 32 D HA 0.146 4.450 4.640 -0.560 0.000 0.251 32 D C 0.357 176.727 176.300 0.116 0.000 1.282 32 D CA -0.499 53.576 54.000 0.124 0.000 0.927 32 D CB 0.263 41.145 40.800 0.138 0.000 1.267 32 D HN -0.177 nan 8.370 nan 0.000 0.531 33 I N 2.588 123.180 120.570 0.037 0.000 3.164 33 I HA -0.053 3.781 4.170 -0.560 0.000 0.278 33 I C 0.254 176.332 176.117 -0.066 0.000 1.320 33 I CA 1.025 62.277 61.300 -0.080 0.000 1.422 33 I CB -0.460 37.405 38.000 -0.225 0.000 1.066 33 I HN 0.432 nan 8.210 nan 0.000 0.503 34 Y N 0.073 120.491 120.300 0.196 0.000 2.457 34 Y HA 0.290 4.504 4.550 -0.561 0.000 0.263 34 Y C 0.641 176.742 175.900 0.335 0.000 1.164 34 Y CA -0.139 58.099 58.100 0.230 0.000 1.274 34 Y CB 0.108 38.650 38.460 0.136 0.000 1.097 34 Y HN -0.037 nan 8.280 nan 0.000 0.523 35 K N 0.240 120.922 120.400 0.471 0.000 2.559 35 K HA 0.199 4.183 4.320 -0.560 0.000 0.249 35 K C -1.759 175.145 176.600 0.507 0.000 0.958 35 K CA -0.520 55.999 56.287 0.388 0.000 0.901 35 K CB 0.994 33.626 32.500 0.221 0.000 1.124 35 K HN -0.060 nan 8.250 nan 0.000 0.437 36 W N 2.512 123.887 121.300 0.125 0.000 2.496 36 W HA 0.241 4.560 4.660 -0.567 0.000 0.327 36 W C 0.230 176.770 176.519 0.036 0.000 1.086 36 W CA -1.065 56.331 57.345 0.086 0.000 1.222 36 W CB 0.948 30.503 29.460 0.158 0.000 1.304 36 W HN 0.462 nan 8.180 nan 0.000 0.547 37 E N 1.169 121.499 120.200 0.216 0.000 2.113 37 E HA 0.490 4.504 4.350 -0.560 0.000 0.273 37 E C -0.884 175.798 176.600 0.137 0.000 0.924 37 E CA -0.937 55.541 56.400 0.130 0.000 0.764 37 E CB 1.466 31.211 29.700 0.076 0.000 1.104 37 E HN 0.228 nan 8.360 nan 0.000 0.406 38 V N 1.824 121.817 119.914 0.131 0.000 2.448 38 V HA 0.486 4.270 4.120 -0.560 0.000 0.295 38 V C -0.620 175.561 176.094 0.145 0.000 1.025 38 V CA -1.200 61.196 62.300 0.161 0.000 0.859 38 V CB 1.331 33.277 31.823 0.205 0.000 0.988 38 V HN 0.697 nan 8.190 nan 0.000 0.431 39 L N 6.449 127.770 121.223 0.163 0.000 2.313 39 L HA 0.606 4.609 4.340 -0.560 0.000 0.282 39 L C -0.232 176.712 176.870 0.124 0.000 1.092 39 L CA 0.385 55.316 54.840 0.151 0.000 0.831 39 L CB 1.247 43.388 42.059 0.137 0.000 1.159 39 L HN 0.658 nan 8.230 nan 0.000 0.442 40 V N 7.425 127.420 119.914 0.134 0.000 2.313 40 V HA 0.361 4.144 4.120 -0.560 0.000 0.278 40 V C 0.373 176.430 176.094 -0.062 0.000 1.017 40 V CA -0.511 61.771 62.300 -0.030 0.000 0.823 40 V CB 0.919 32.905 31.823 0.272 0.000 1.010 40 V HN 0.597 nan 8.190 nan 0.000 0.443 41 I N 3.926 124.293 120.570 -0.339 0.000 2.416 41 I HA 0.296 4.129 4.170 -0.560 0.000 0.288 41 I C 1.371 177.357 176.117 -0.220 0.000 1.051 41 I CA -0.018 61.062 61.300 -0.367 0.000 1.375 41 I CB 1.054 38.785 38.000 -0.447 0.000 1.407 41 I HN 0.709 nan 8.210 nan 0.000 0.516 42 G N 7.675 116.454 108.800 -0.036 0.000 2.202 42 G HA2 0.128 3.752 3.960 -0.560 0.000 0.251 42 G HA3 0.128 3.752 3.960 -0.560 0.000 0.251 42 G C -2.546 172.355 174.900 0.003 0.000 1.219 42 G CA -0.554 44.617 45.100 0.117 0.000 0.943 42 G HN 0.351 nan 8.290 nan 0.000 0.465 43 P HA 0.105 nan 4.420 nan 0.000 0.267 43 P C -2.160 175.164 177.300 0.041 0.000 1.200 43 P CA -0.922 62.180 63.100 0.004 0.000 0.772 43 P CB 0.467 32.182 31.700 0.024 0.000 0.855 44 P HA 0.032 nan 4.420 nan 0.000 0.275 44 P C -0.506 176.827 177.300 0.056 0.000 1.227 44 P CA 0.468 63.590 63.100 0.037 0.000 0.781 44 P CB 0.311 32.025 31.700 0.023 0.000 0.906 45 D N -1.241 119.197 120.400 0.063 0.000 2.988 45 D HA -0.098 4.206 4.640 -0.560 0.000 0.221 45 D C 0.030 176.392 176.300 0.103 0.000 1.122 45 D CA 1.632 55.676 54.000 0.073 0.000 0.821 45 D CB -1.994 38.844 40.800 0.063 0.000 1.098 45 D HN 0.662 nan 8.370 nan 0.000 0.433 46 T N -3.887 110.742 114.554 0.124 0.000 2.883 46 T HA 0.615 4.628 4.350 -0.560 0.000 0.301 46 T C 1.313 176.111 174.700 0.163 0.000 1.158 46 T CA -1.011 61.203 62.100 0.191 0.000 1.007 46 T CB 1.237 70.255 68.868 0.249 0.000 1.186 46 T HN -0.050 nan 8.240 nan 0.000 0.499 47 L N -0.263 121.043 121.223 0.139 0.000 2.265 47 L HA 0.044 4.048 4.340 -0.560 0.000 0.215 47 L C 0.065 176.794 176.870 -0.235 0.000 1.117 47 L CA 1.006 55.776 54.840 -0.116 0.000 0.782 47 L CB -0.510 41.380 42.059 -0.281 0.000 0.914 47 L HN 0.630 nan 8.230 nan 0.000 0.441 48 Y N -0.400 119.948 120.300 0.080 0.000 2.594 48 Y HA 0.206 4.398 4.550 -0.597 0.000 0.342 48 Y C 1.119 177.071 175.900 0.088 0.000 1.010 48 Y CA -0.464 57.708 58.100 0.121 0.000 1.270 48 Y CB 0.353 38.837 38.460 0.041 0.000 1.125 48 Y HN -0.016 nan 8.280 nan 0.000 0.513 49 E N 1.991 122.280 120.200 0.149 0.000 2.378 49 E HA 0.115 4.129 4.350 -0.560 0.000 0.200 49 E C 1.576 178.173 176.600 -0.005 0.000 0.882 49 E CA 0.361 56.801 56.400 0.066 0.000 1.061 49 E CB 0.429 30.154 29.700 0.042 0.000 1.049 49 E HN 0.726 nan 8.360 nan 0.000 0.494 50 G N 1.190 109.986 108.800 -0.006 0.000 3.448 50 G HA2 0.215 3.839 3.960 -0.560 0.000 0.261 50 G HA3 0.215 3.839 3.960 -0.560 0.000 0.261 50 G C 0.367 175.187 174.900 -0.133 0.000 1.173 50 G CA 0.146 45.218 45.100 -0.047 0.000 0.835 50 G HN 0.113 nan 8.290 nan 0.000 0.534 51 G N -0.004 108.685 108.800 -0.185 0.000 2.380 51 G HA2 0.431 4.055 3.960 -0.560 0.000 0.262 51 G HA3 0.431 4.055 3.960 -0.560 0.000 0.262 51 G C -0.808 173.634 174.900 -0.762 0.000 1.243 51 G CA -0.516 44.264 45.100 -0.534 0.000 0.865 51 G HN 0.113 nan 8.290 nan 0.000 0.513 52 F N 2.425 121.997 119.950 -0.630 0.000 2.366 52 F HA 0.343 4.715 4.527 -0.258 0.000 0.328 52 F C -0.287 175.339 175.800 -0.289 0.000 1.180 52 F CA -0.994 56.822 58.000 -0.307 0.000 1.232 52 F CB 0.310 39.203 39.000 -0.178 0.000 1.513 52 F HN 0.265 nan 8.300 nan 0.000 0.540 53 F N 1.433 121.498 119.950 0.193 0.000 2.444 53 F HA 0.310 4.663 4.527 -0.290 0.000 0.360 53 F C 0.767 176.765 175.800 0.331 0.000 1.106 53 F CA -0.801 57.383 58.000 0.307 0.000 1.170 53 F CB 0.341 39.569 39.000 0.379 0.000 1.113 53 F HN 0.077 nan 8.300 nan 0.000 0.521 54 K N 2.803 123.438 120.400 0.392 0.000 2.270 54 K HA 0.742 4.726 4.320 -0.560 0.000 0.276 54 K C -0.242 176.440 176.600 0.136 0.000 1.023 54 K CA -0.476 55.946 56.287 0.225 0.000 0.955 54 K CB 1.134 33.733 32.500 0.164 0.000 0.975 54 K HN 0.739 nan 8.250 nan 0.000 0.471 55 A N 2.940 125.737 122.820 -0.037 0.000 2.587 55 A HA 0.681 4.665 4.320 -0.560 0.000 0.293 55 A C -1.256 176.264 177.584 -0.106 0.000 1.087 55 A CA -0.806 51.087 52.037 -0.241 0.000 0.692 55 A CB 1.127 19.655 19.000 -0.787 0.000 1.291 55 A HN 0.643 nan 8.150 nan 0.000 0.407 56 I N 1.119 121.620 120.570 -0.116 0.000 2.498 56 I HA 0.361 4.195 4.170 -0.560 0.000 0.290 56 I C -1.076 174.974 176.117 -0.112 0.000 1.032 56 I CA -0.431 60.844 61.300 -0.042 0.000 1.073 56 I CB 1.831 39.831 38.000 -0.001 0.000 1.251 56 I HN 0.482 nan 8.210 nan 0.000 0.426 57 L N 5.688 126.855 121.223 -0.093 0.000 2.282 57 L HA 0.418 4.422 4.340 -0.560 0.000 0.288 57 L C -0.632 176.029 176.870 -0.348 0.000 1.033 57 L CA -0.476 54.155 54.840 -0.349 0.000 0.807 57 L CB 1.134 42.883 42.059 -0.515 0.000 1.209 57 L HN 0.485 nan 8.230 nan 0.000 0.423 58 D N 4.016 124.153 120.400 -0.440 0.000 2.349 58 D HA 0.329 4.633 4.640 -0.560 0.000 0.232 58 D C -0.890 175.148 176.300 -0.436 0.000 1.071 58 D CA -0.174 53.673 54.000 -0.255 0.000 0.832 58 D CB 1.634 42.343 40.800 -0.151 0.000 1.086 58 D HN 0.101 nan 8.370 nan 0.000 0.504 59 F N 3.619 123.487 119.950 -0.136 0.000 2.415 59 F HA 0.285 4.474 4.527 -0.562 0.000 0.348 59 F C -1.491 174.356 175.800 0.079 0.000 1.119 59 F CA -1.962 55.954 58.000 -0.140 0.000 1.069 59 F CB 1.245 40.063 39.000 -0.303 0.000 1.124 59 F HN 0.091 nan 8.300 nan 0.000 0.472 60 P HA 0.063 nan 4.420 nan 0.000 0.272 60 P C 0.366 177.762 177.300 0.161 0.000 1.254 60 P CA -0.324 62.832 63.100 0.093 0.000 0.795 60 P CB 0.918 32.646 31.700 0.047 0.000 1.022 61 R N 0.740 121.230 120.500 -0.016 0.000 2.189 61 R HA -0.044 3.960 4.340 -0.560 0.000 0.223 61 R C 0.821 177.215 176.300 0.157 0.000 1.092 61 R CA 1.196 57.261 56.100 -0.058 0.000 0.989 61 R CB -0.896 29.323 30.300 -0.135 0.000 0.876 61 R HN 0.633 nan 8.270 nan 0.000 0.457 62 D N -0.704 119.790 120.400 0.156 0.000 2.894 62 D HA -0.052 4.252 4.640 -0.560 0.000 0.273 62 D C 0.971 177.410 176.300 0.231 0.000 1.328 62 D CA -0.650 53.449 54.000 0.165 0.000 0.845 62 D CB -0.615 40.242 40.800 0.096 0.000 1.072 62 D HN 0.192 nan 8.370 nan 0.000 0.484 63 Y N 2.218 122.622 120.300 0.174 0.000 1.980 63 Y HA -0.355 3.859 4.550 -0.559 0.000 0.249 63 Y C -0.914 175.128 175.900 0.237 0.000 1.215 63 Y CA 2.156 60.367 58.100 0.186 0.000 1.075 63 Y CB -1.478 37.100 38.460 0.198 0.000 0.894 63 Y HN 0.086 nan 8.280 nan 0.000 0.503 64 P HA -0.282 nan 4.420 nan 0.000 0.221 64 P C -0.037 177.357 177.300 0.156 0.000 1.160 64 P CA 2.769 65.727 63.100 -0.236 0.000 0.933 64 P CB -0.295 31.330 31.700 -0.125 0.000 0.793 65 Q N -0.548 119.354 119.800 0.170 0.000 2.936 65 Q HA 0.377 4.380 4.340 -0.560 0.000 0.383 65 Q C -0.454 175.684 176.000 0.229 0.000 1.167 65 Q CA -0.294 55.657 55.803 0.245 0.000 1.038 65 Q CB 0.384 29.192 28.738 0.117 0.000 1.409 65 Q HN -0.022 nan 8.270 nan 0.000 0.448 66 K N 0.719 121.250 120.400 0.218 0.000 2.487 66 K HA 0.277 4.260 4.320 -0.560 0.000 0.307 66 K C -3.192 173.150 176.600 -0.431 0.000 1.160 66 K CA -0.673 55.581 56.287 -0.054 0.000 1.087 66 K CB 1.002 33.512 32.500 0.016 0.000 1.390 66 K HN 0.024 nan 8.250 nan 0.000 0.453 67 P HA 0.164 nan 4.420 nan 0.000 0.268 67 P C -2.505 174.398 177.300 -0.660 0.000 1.208 67 P CA -0.720 61.621 63.100 -1.266 0.000 0.777 67 P CB 0.094 31.294 31.700 -0.834 0.000 0.875 68 P HA 0.277 nan 4.420 nan 0.000 0.281 68 P C -0.910 176.077 177.300 -0.521 0.000 1.264 68 P CA -0.493 62.191 63.100 -0.694 0.000 0.824 68 P CB 1.239 32.151 31.700 -1.314 0.000 1.092 69 K N 1.096 121.239 120.400 -0.428 0.000 2.183 69 K HA 0.496 4.480 4.320 -0.560 0.000 0.274 69 K C -0.096 176.323 176.600 -0.302 0.000 1.009 69 K CA -0.573 55.543 56.287 -0.285 0.000 0.888 69 K CB 1.222 33.609 32.500 -0.189 0.000 1.078 69 K HN 0.484 nan 8.250 nan 0.000 0.459 70 M N 3.659 123.120 119.600 -0.231 0.000 2.114 70 M HA 0.208 4.352 4.480 -0.560 0.000 0.332 70 M C -1.175 175.043 176.300 -0.136 0.000 1.014 70 M CA -0.494 54.673 55.300 -0.223 0.000 0.956 70 M CB 0.752 33.215 32.600 -0.228 0.000 1.551 70 M HN 0.387 nan 8.290 nan 0.000 0.427 71 K N 4.887 125.209 120.400 -0.130 0.000 2.358 71 K HA 0.381 4.364 4.320 -0.560 0.000 0.260 71 K C -1.731 174.842 176.600 -0.045 0.000 0.956 71 K CA -0.468 55.795 56.287 -0.041 0.000 0.834 71 K CB 1.073 33.561 32.500 -0.019 0.000 1.102 71 K HN 0.613 nan 8.250 nan 0.000 0.431 72 F N 4.957 124.910 119.950 0.006 0.000 2.467 72 F HA 0.258 4.437 4.527 -0.579 0.000 0.362 72 F C 0.465 176.306 175.800 0.068 0.000 1.090 72 F CA -0.118 57.905 58.000 0.039 0.000 1.202 72 F CB 0.584 39.594 39.000 0.017 0.000 1.113 72 F HN 0.339 nan 8.300 nan 0.000 0.541 73 I N 2.634 123.371 120.570 0.280 0.000 2.577 73 I HA 0.321 4.155 4.170 -0.560 0.000 0.305 73 I C -0.206 176.102 176.117 0.319 0.000 0.986 73 I CA -0.614 60.822 61.300 0.225 0.000 1.189 73 I CB 1.565 39.648 38.000 0.140 0.000 1.355 73 I HN 0.546 nan 8.210 nan 0.000 0.476 74 S N 3.099 118.950 115.700 0.251 0.000 2.972 74 S HA -0.101 4.032 4.470 -0.560 0.000 0.824 74 S C -0.276 174.509 174.600 0.308 0.000 0.724 74 S CA -0.433 57.935 58.200 0.280 0.000 1.535 74 S CB -0.471 62.940 63.200 0.353 0.000 1.078 74 S HN 0.671 nan 8.310 nan 0.000 0.653 75 E N 1.501 121.839 120.200 0.230 0.000 2.829 75 E HA 0.069 4.083 4.350 -0.560 0.000 0.264 75 E C 0.121 176.879 176.600 0.263 0.000 0.922 75 E CA 0.981 57.508 56.400 0.212 0.000 0.960 75 E CB 0.373 30.171 29.700 0.164 0.000 0.918 75 E HN 0.612 nan 8.360 nan 0.000 0.497 76 I N 3.476 124.147 120.570 0.169 0.000 2.775 76 I HA 0.244 4.078 4.170 -0.560 0.000 0.295 76 I C -1.545 174.682 176.117 0.184 0.000 1.287 76 I CA -0.720 60.615 61.300 0.059 0.000 1.029 76 I CB 1.592 39.324 38.000 -0.447 0.000 1.282 76 I HN 0.531 nan 8.210 nan 0.000 0.426 77 W N 8.225 129.530 121.300 0.009 0.000 2.322 77 W HA 0.442 4.758 4.660 -0.573 0.000 0.321 77 W C -1.646 174.991 176.519 0.197 0.000 0.991 77 W CA -0.407 56.955 57.345 0.029 0.000 1.448 77 W CB 0.827 30.213 29.460 -0.123 0.000 1.239 77 W HN 0.631 nan 8.180 nan 0.000 0.399 78 H N 5.297 124.185 119.070 -0.302 0.000 2.894 78 H HA 0.302 4.523 4.556 -0.558 0.000 0.367 78 H C -2.036 173.091 175.328 -0.336 0.000 1.144 78 H CA -1.489 54.442 56.048 -0.195 0.000 1.180 78 H CB 2.891 32.511 29.762 -0.237 0.000 1.758 78 H HN -0.019 nan 8.280 nan 0.000 0.541 79 P HA -0.109 nan 4.420 nan 0.000 0.216 79 P C -0.143 176.963 177.300 -0.324 0.000 1.150 79 P CA 1.575 64.345 63.100 -0.550 0.000 0.843 79 P CB 0.231 31.453 31.700 -0.798 0.000 0.787 80 N N -1.483 117.142 118.700 -0.125 0.000 2.235 80 N HA 0.100 4.504 4.740 -0.560 0.000 0.209 80 N C -0.434 175.094 175.510 0.029 0.000 1.122 80 N CA -0.005 53.050 53.050 0.009 0.000 0.845 80 N CB 0.231 38.751 38.487 0.054 0.000 1.004 80 N HN 0.049 nan 8.380 nan 0.000 0.499 81 I N 1.439 122.006 120.570 -0.005 0.000 2.410 81 I HA 0.179 4.012 4.170 -0.560 0.000 0.286 81 I C -0.106 175.975 176.117 -0.059 0.000 1.009 81 I CA -1.174 60.111 61.300 -0.026 0.000 1.111 81 I CB 0.872 38.824 38.000 -0.080 0.000 1.262 81 I HN 0.080 nan 8.210 nan 0.000 0.443 82 D N 6.259 126.645 120.400 -0.023 0.000 2.346 82 D HA 0.035 4.339 4.640 -0.560 0.000 0.249 82 D C 0.754 177.053 176.300 -0.001 0.000 1.308 82 D CA -0.194 53.791 54.000 -0.026 0.000 0.987 82 D CB 0.731 41.530 40.800 -0.002 0.000 1.114 82 D HN 0.358 nan 8.370 nan 0.000 0.529 83 K N -0.977 119.438 120.400 0.024 0.000 2.574 83 K HA -0.002 3.981 4.320 -0.560 0.000 0.193 83 K C 0.630 177.279 176.600 0.082 0.000 1.035 83 K CA 1.000 57.334 56.287 0.078 0.000 0.982 83 K CB -0.367 32.190 32.500 0.094 0.000 0.795 83 K HN 0.545 nan 8.250 nan 0.000 0.491 84 E N -0.045 120.192 120.200 0.063 0.000 2.548 84 E HA 0.186 4.200 4.350 -0.560 0.000 0.206 84 E C 0.516 177.165 176.600 0.082 0.000 1.005 84 E CA 0.136 56.576 56.400 0.067 0.000 0.951 84 E CB 0.424 30.152 29.700 0.047 0.000 1.035 84 E HN 0.421 nan 8.360 nan 0.000 0.470 85 G N 2.072 110.929 108.800 0.094 0.000 2.234 85 G HA2 -0.333 3.290 3.960 -0.560 0.000 0.260 85 G HA3 -0.333 3.290 3.960 -0.560 0.000 0.260 85 G C 0.057 175.047 174.900 0.150 0.000 0.987 85 G CA 0.107 45.294 45.100 0.145 0.000 0.625 85 G HN 0.362 nan 8.290 nan 0.000 0.532 86 N N 0.433 119.182 118.700 0.082 0.000 2.447 86 N HA 0.346 4.750 4.740 -0.560 0.000 0.263 86 N C 0.221 175.768 175.510 0.061 0.000 1.226 86 N CA -0.049 53.033 53.050 0.053 0.000 0.906 86 N CB 1.212 39.712 38.487 0.022 0.000 1.060 86 N HN 0.147 nan 8.380 nan 0.000 0.468 87 V N 2.747 122.699 119.914 0.064 0.000 2.498 87 V HA 0.147 3.931 4.120 -0.560 0.000 0.279 87 V C 0.096 176.206 176.094 0.027 0.000 1.048 87 V CA -0.474 61.861 62.300 0.059 0.000 0.967 87 V CB 0.898 32.762 31.823 0.068 0.000 0.988 87 V HN 0.785 nan 8.190 nan 0.000 0.473 88 C N 7.307 126.627 119.300 0.033 0.000 2.362 88 C HA 0.679 4.803 4.460 -0.560 0.000 0.309 88 C C 0.006 175.036 174.990 0.066 0.000 1.110 88 C CA -0.799 58.266 59.018 0.077 0.000 1.485 88 C CB -1.287 26.499 27.740 0.076 0.000 1.949 88 C HN 0.815 nan 8.230 nan 0.000 0.419 89 I N -0.458 120.109 120.570 -0.005 0.000 2.828 89 I HA 0.553 4.386 4.170 -0.560 0.000 0.302 89 I C 0.817 176.582 176.117 -0.585 0.000 1.101 89 I CA -0.463 60.741 61.300 -0.160 0.000 1.031 89 I CB 1.662 39.591 38.000 -0.119 0.000 1.231 89 I HN 0.248 nan 8.210 nan 0.000 0.427 90 S N 2.532 117.857 115.700 -0.625 0.000 2.368 90 S HA -0.213 3.921 4.470 -0.560 0.000 0.226 90 S C 1.631 175.946 174.600 -0.475 0.000 1.044 90 S CA 2.104 59.821 58.200 -0.804 0.000 1.062 90 S CB -0.442 62.610 63.200 -0.248 0.000 0.931 90 S HN 0.778 nan 8.310 nan 0.000 0.440 91 I N 0.990 121.442 120.570 -0.197 0.000 2.953 91 I HA -0.092 3.741 4.170 -0.560 0.000 0.271 91 I C 1.085 177.296 176.117 0.158 0.000 1.286 91 I CA 0.957 62.268 61.300 0.020 0.000 1.449 91 I CB -0.026 37.956 38.000 -0.028 0.000 1.086 91 I HN 0.264 nan 8.210 nan 0.000 0.483 92 L N -0.833 120.377 121.223 -0.022 0.000 2.590 92 L HA 0.133 4.137 4.340 -0.560 0.000 0.227 92 L C 0.809 177.750 176.870 0.119 0.000 1.099 92 L CA -0.208 54.635 54.840 0.006 0.000 0.872 92 L CB -0.323 41.707 42.059 -0.048 0.000 1.088 92 L HN 0.232 nan 8.230 nan 0.000 0.479 93 H N 1.309 120.416 119.070 0.063 0.000 2.745 93 H HA 0.136 4.356 4.556 -0.560 0.000 0.373 93 H C -0.453 174.939 175.328 0.106 0.000 1.226 93 H CA -0.179 55.902 56.048 0.054 0.000 1.435 93 H CB 0.617 30.412 29.762 0.054 0.000 1.461 93 H HN 0.121 nan 8.280 nan 0.000 0.616 94 D N 1.219 121.740 120.400 0.201 0.000 2.484 94 D HA 0.138 4.442 4.640 -0.560 0.000 0.206 94 D C -2.509 173.854 176.300 0.103 0.000 1.322 94 D CA -1.108 52.992 54.000 0.167 0.000 0.913 94 D CB 0.695 41.554 40.800 0.099 0.000 1.559 94 D HN 0.288 nan 8.370 nan 0.000 0.565 106 E N 0.058 120.263 120.200 0.008 0.000 2.338 106 E HA -0.096 3.918 4.350 -0.560 0.000 0.197 106 E C 1.702 178.344 176.600 0.071 0.000 1.007 106 E CA 1.132 57.549 56.400 0.029 0.000 0.849 106 E CB 0.031 29.743 29.700 0.019 0.000 0.774 106 E HN 0.234 nan 8.360 nan 0.000 0.506 107 E N 0.172 120.397 120.200 0.042 0.000 2.028 107 E HA -0.106 3.908 4.350 -0.560 0.000 0.191 107 E C 0.996 177.621 176.600 0.042 0.000 0.988 107 E CA 0.826 57.242 56.400 0.028 0.000 0.799 107 E CB -0.070 29.644 29.700 0.023 0.000 0.755 107 E HN 0.061 nan 8.360 nan 0.000 0.447 108 R N -0.266 120.281 120.500 0.077 0.000 2.828 108 R HA 0.081 4.085 4.340 -0.560 0.000 0.270 108 R C 0.206 176.637 176.300 0.218 0.000 1.244 108 R CA -0.380 55.799 56.100 0.133 0.000 1.143 108 R CB -0.163 30.227 30.300 0.151 0.000 1.128 108 R HN 0.177 nan 8.270 nan 0.000 0.587 109 W N 2.454 123.811 121.300 0.095 0.000 2.311 109 W HA 0.279 4.601 4.660 -0.563 0.000 0.310 109 W C -1.298 175.271 176.519 0.085 0.000 1.274 109 W CA -0.317 57.124 57.345 0.159 0.000 1.215 109 W CB 0.240 29.763 29.460 0.105 0.000 1.227 109 W HN 0.279 nan 8.180 nan 0.000 0.523 110 L N 8.283 129.003 121.223 -0.838 0.000 2.322 110 L HA 0.278 4.282 4.340 -0.560 0.000 0.269 110 L C -1.406 174.752 176.870 -1.187 0.000 1.012 110 L CA -2.187 52.095 54.840 -0.930 0.000 0.815 110 L CB 2.024 43.449 42.059 -1.058 0.000 1.295 110 L HN 0.241 nan 8.230 nan 0.000 0.438 111 P HA -0.092 nan 4.420 nan 0.000 0.229 111 P C 1.229 178.291 177.300 -0.397 0.000 1.160 111 P CA 0.488 63.379 63.100 -0.349 0.000 0.777 111 P CB 0.189 31.796 31.700 -0.156 0.000 0.814 112 V N -5.287 114.332 119.914 -0.492 0.000 3.623 112 V HA 0.061 3.845 4.120 -0.560 0.000 0.271 112 V C 0.769 176.653 176.094 -0.350 0.000 1.248 112 V CA 0.441 62.524 62.300 -0.362 0.000 1.156 112 V CB -1.560 30.079 31.823 -0.308 0.000 0.870 112 V HN 0.071 nan 8.190 nan 0.000 0.453 113 H N 2.457 121.183 119.070 -0.573 0.000 2.615 113 H HA 0.655 4.876 4.556 -0.558 0.000 0.363 113 H C 0.719 175.903 175.328 -0.240 0.000 1.148 113 H CA 0.747 56.460 56.048 -0.558 0.000 1.401 113 H CB 1.576 30.691 29.762 -1.080 0.000 1.461 113 H HN 0.609 nan 8.280 nan 0.000 0.588 114 T N -2.771 111.861 114.554 0.129 0.000 2.888 114 T HA 0.291 4.305 4.350 -0.560 0.000 0.288 114 T C 1.334 176.219 174.700 0.307 0.000 1.063 114 T CA -0.765 61.497 62.100 0.269 0.000 1.010 114 T CB 0.692 69.652 68.868 0.153 0.000 1.214 114 T HN 0.135 nan 8.240 nan 0.000 0.533 115 V N 0.825 120.913 119.914 0.291 0.000 2.392 115 V HA -0.161 3.623 4.120 -0.560 0.000 0.249 115 V C 2.786 178.908 176.094 0.048 0.000 1.059 115 V CA 2.488 64.874 62.300 0.142 0.000 1.051 115 V CB -1.063 30.792 31.823 0.054 0.000 0.658 115 V HN 1.058 nan 8.190 nan 0.000 0.455 116 E N 0.166 120.400 120.200 0.056 0.000 2.058 116 E HA -0.253 3.761 4.350 -0.560 0.000 0.194 116 E C 2.204 178.770 176.600 -0.056 0.000 0.997 116 E CA 2.051 58.444 56.400 -0.011 0.000 0.801 116 E CB -0.183 29.529 29.700 0.020 0.000 0.746 116 E HN 0.649 nan 8.360 nan 0.000 0.450 117 T N 1.374 115.910 114.554 -0.030 0.000 2.684 117 T HA -0.168 3.846 4.350 -0.560 0.000 0.267 117 T C 1.942 176.569 174.700 -0.121 0.000 1.036 117 T CA 1.587 63.621 62.100 -0.109 0.000 1.148 117 T CB -0.264 68.475 68.868 -0.214 0.000 0.863 117 T HN 0.192 nan 8.240 nan 0.000 0.436 118 I N 0.826 121.369 120.570 -0.046 0.000 2.099 118 I HA -0.175 3.659 4.170 -0.560 0.000 0.239 118 I C 2.395 178.412 176.117 -0.167 0.000 1.066 118 I CA 1.378 62.640 61.300 -0.063 0.000 1.324 118 I CB -0.497 37.486 38.000 -0.029 0.000 1.037 118 I HN 0.190 nan 8.210 nan 0.000 0.401 119 L N 0.157 121.221 121.223 -0.265 0.000 2.081 119 L HA -0.255 3.748 4.340 -0.560 0.000 0.212 119 L C 2.565 179.187 176.870 -0.414 0.000 1.080 119 L CA 1.396 55.896 54.840 -0.566 0.000 0.754 119 L CB -0.585 40.957 42.059 -0.862 0.000 0.893 119 L HN 0.333 nan 8.230 nan 0.000 0.433 120 L N -0.396 120.694 121.223 -0.222 0.000 2.027 120 L HA -0.182 3.822 4.340 -0.560 0.000 0.206 120 L C 2.856 179.690 176.870 -0.062 0.000 1.074 120 L CA 1.605 56.387 54.840 -0.097 0.000 0.745 120 L CB -0.535 41.482 42.059 -0.071 0.000 0.898 120 L HN 0.385 nan 8.230 nan 0.000 0.433 121 S N -1.029 114.616 115.700 -0.091 0.000 2.469 121 S HA -0.096 4.038 4.470 -0.560 0.000 0.238 121 S C 1.768 176.336 174.600 -0.053 0.000 0.998 121 S CA 0.856 59.012 58.200 -0.074 0.000 0.957 121 S CB -0.473 62.667 63.200 -0.100 0.000 0.764 121 S HN 0.184 nan 8.310 nan 0.000 0.514 122 V N 1.628 121.515 119.914 -0.045 0.000 2.488 122 V HA 0.021 3.805 4.120 -0.560 0.000 0.246 122 V C 2.366 178.498 176.094 0.063 0.000 1.046 122 V CA 1.298 63.603 62.300 0.009 0.000 1.053 122 V CB -0.615 31.244 31.823 0.060 0.000 0.679 122 V HN 0.502 nan 8.190 nan 0.000 0.458 123 I N -0.059 120.592 120.570 0.135 0.000 2.286 123 I HA -0.215 3.618 4.170 -0.560 0.000 0.248 123 I C 2.571 178.707 176.117 0.030 0.000 1.115 123 I CA 1.376 62.754 61.300 0.129 0.000 1.392 123 I CB -0.315 37.789 38.000 0.173 0.000 1.065 123 I HN 0.266 nan 8.210 nan 0.000 0.418 124 S N 0.644 116.352 115.700 0.014 0.000 2.356 124 S HA -0.251 3.883 4.470 -0.560 0.000 0.223 124 S C 2.025 176.612 174.600 -0.021 0.000 1.032 124 S CA 1.739 59.939 58.200 0.000 0.000 1.005 124 S CB -0.350 62.844 63.200 -0.010 0.000 0.867 124 S HN 0.445 nan 8.310 nan 0.000 0.449 125 M N 1.131 120.694 119.600 -0.061 0.000 2.082 125 M HA -0.154 3.990 4.480 -0.560 0.000 0.258 125 M C 1.704 177.892 176.300 -0.187 0.000 1.069 125 M CA 1.666 56.906 55.300 -0.101 0.000 1.102 125 M CB -0.329 32.170 32.600 -0.168 0.000 1.336 125 M HN 0.262 nan 8.290 nan 0.000 0.404 126 L N -0.764 120.273 121.223 -0.309 0.000 2.109 126 L HA -0.133 3.870 4.340 -0.560 0.000 0.207 126 L C 2.236 179.085 176.870 -0.035 0.000 1.086 126 L CA 1.436 56.014 54.840 -0.436 0.000 0.760 126 L CB -0.938 40.813 42.059 -0.514 0.000 0.910 126 L HN 0.350 nan 8.230 nan 0.000 0.437 127 T N -2.154 112.412 114.554 0.019 0.000 2.942 127 T HA -0.066 3.947 4.350 -0.560 0.000 0.265 127 T C 0.649 175.418 174.700 0.114 0.000 1.062 127 T CA 0.848 63.004 62.100 0.093 0.000 1.139 127 T CB 0.060 68.968 68.868 0.067 0.000 0.883 127 T HN 0.136 nan 8.240 nan 0.000 0.468 128 D N 1.530 121.982 120.400 0.087 0.000 2.381 128 D HA 0.210 4.514 4.640 -0.560 0.000 0.245 128 D C -2.842 173.489 176.300 0.051 0.000 1.297 128 D CA -1.516 52.533 54.000 0.082 0.000 0.931 128 D CB 1.672 42.508 40.800 0.060 0.000 1.334 128 D HN 0.081 nan 8.370 nan 0.000 0.535 129 P HA 0.049 nan 4.420 nan 0.000 0.269 129 P C -0.228 176.928 177.300 -0.240 0.000 1.209 129 P CA -0.268 62.751 63.100 -0.134 0.000 0.776 129 P CB 1.017 32.437 31.700 -0.468 0.000 0.876 130 N N 2.614 121.178 118.700 -0.227 0.000 2.469 130 N HA 0.116 4.520 4.740 -0.560 0.000 0.253 130 N C 0.257 175.637 175.510 -0.217 0.000 0.970 130 N CA -0.351 52.627 53.050 -0.120 0.000 0.940 130 N CB 0.342 38.807 38.487 -0.036 0.000 1.128 130 N HN 0.077 nan 8.380 nan 0.000 0.503 131 F N 1.831 121.755 119.950 -0.042 0.000 2.026 131 F HA 0.089 4.281 4.527 -0.558 0.000 0.288 131 F C 1.022 176.805 175.800 -0.027 0.000 1.263 131 F CA 0.516 58.484 58.000 -0.053 0.000 1.136 131 F CB -0.808 38.153 39.000 -0.065 0.000 0.980 131 F HN 0.420 nan 8.300 nan 0.000 0.494 132 E N 1.301 121.624 120.200 0.204 0.000 2.216 132 E HA -0.218 3.796 4.350 -0.560 0.000 0.162 132 E C -0.415 176.229 176.600 0.072 0.000 1.642 132 E CA 0.581 57.043 56.400 0.103 0.000 0.599 132 E CB -1.254 28.494 29.700 0.080 0.000 1.045 132 E HN 0.525 nan 8.360 nan 0.000 0.308 133 S N -1.422 114.317 115.700 0.065 0.000 3.886 133 S HA -0.126 4.008 4.470 -0.560 0.000 0.398 133 S C -2.051 172.563 174.600 0.023 0.000 0.931 133 S CA 0.304 58.527 58.200 0.039 0.000 1.217 133 S CB -0.937 62.282 63.200 0.032 0.000 0.874 133 S HN 0.347 nan 8.310 nan 0.000 0.521 134 P HA 0.387 nan 4.420 nan 0.000 0.269 134 P C 0.783 178.061 177.300 -0.037 0.000 1.215 134 P CA 0.085 63.158 63.100 -0.045 0.000 0.780 134 P CB 0.481 32.139 31.700 -0.070 0.000 0.898 135 A N 1.647 124.436 122.820 -0.053 0.000 2.218 135 A HA 0.024 4.008 4.320 -0.560 0.000 0.209 135 A C 0.798 178.346 177.584 -0.059 0.000 1.168 135 A CA 0.710 52.725 52.037 -0.038 0.000 0.804 135 A CB -0.590 18.396 19.000 -0.023 0.000 0.834 135 A HN 0.554 nan 8.150 nan 0.000 0.482 136 N N 0.178 118.816 118.700 -0.103 0.000 2.640 136 N HA 0.228 4.632 4.740 -0.560 0.000 0.262 136 N C 0.508 175.941 175.510 -0.129 0.000 1.174 136 N CA -0.036 52.929 53.050 -0.142 0.000 0.791 136 N CB 1.586 39.909 38.487 -0.273 0.000 1.279 136 N HN -0.116 nan 8.380 nan 0.000 0.535 137 V N 1.808 121.695 119.914 -0.044 0.000 2.307 137 V HA -0.174 3.610 4.120 -0.560 0.000 0.245 137 V C 1.827 177.941 176.094 0.033 0.000 1.045 137 V CA 1.391 63.693 62.300 0.004 0.000 1.024 137 V CB -0.329 31.512 31.823 0.029 0.000 0.651 137 V HN 0.561 nan 8.190 nan 0.000 0.449 138 D N 0.891 121.334 120.400 0.073 0.000 2.200 138 D HA -0.288 4.016 4.640 -0.560 0.000 0.192 138 D C 2.153 178.616 176.300 0.272 0.000 1.008 138 D CA 2.205 56.336 54.000 0.219 0.000 0.872 138 D CB -0.051 40.979 40.800 0.384 0.000 0.923 138 D HN 0.532 nan 8.370 nan 0.000 0.447 139 A N 1.073 123.866 122.820 -0.045 0.000 1.874 139 A HA 0.130 4.113 4.320 -0.560 0.000 0.214 139 A C 2.384 179.929 177.584 -0.065 0.000 1.189 139 A CA 1.749 53.691 52.037 -0.158 0.000 0.615 139 A CB -0.601 17.907 19.000 -0.822 0.000 0.830 139 A HN 0.239 nan 8.150 nan 0.000 0.443 140 A N 0.161 122.939 122.820 -0.070 0.000 1.883 140 A HA -0.229 3.755 4.320 -0.560 0.000 0.217 140 A C 2.144 179.818 177.584 0.149 0.000 1.186 140 A CA 2.229 54.332 52.037 0.110 0.000 0.624 140 A CB -0.529 18.563 19.000 0.154 0.000 0.822 140 A HN 0.551 nan 8.150 nan 0.000 0.444 141 K N -1.101 119.353 120.400 0.089 0.000 2.057 141 K HA -0.129 3.854 4.320 -0.560 0.000 0.207 141 K C 2.164 178.805 176.600 0.069 0.000 1.049 141 K CA 1.680 58.006 56.287 0.064 0.000 0.931 141 K CB -0.254 32.293 32.500 0.078 0.000 0.714 141 K HN 0.511 nan 8.250 nan 0.000 0.440 142 M N 0.855 120.538 119.600 0.138 0.000 2.065 142 M HA -0.267 3.877 4.480 -0.560 0.000 0.259 142 M C 2.406 178.729 176.300 0.040 0.000 1.071 142 M CA 1.849 57.264 55.300 0.192 0.000 1.109 142 M CB -0.173 32.722 32.600 0.492 0.000 1.313 142 M HN 0.256 nan 8.290 nan 0.000 0.408 143 Q N -0.318 119.293 119.800 -0.315 0.000 2.181 143 Q HA -0.207 3.796 4.340 -0.560 0.000 0.205 143 Q C 1.984 177.929 176.000 -0.093 0.000 0.980 143 Q CA 1.350 56.867 55.803 -0.478 0.000 0.862 143 Q CB 0.055 28.232 28.738 -0.935 0.000 0.905 143 Q HN 0.484 nan 8.270 nan 0.000 0.429 144 R N 0.160 120.599 120.500 -0.101 0.000 2.066 144 R HA -0.126 3.877 4.340 -0.560 0.000 0.232 144 R C 2.137 178.384 176.300 -0.089 0.000 1.131 144 R CA 1.863 57.866 56.100 -0.162 0.000 0.955 144 R CB -0.137 30.015 30.300 -0.245 0.000 0.851 144 R HN 0.587 nan 8.270 nan 0.000 0.432 145 E N -0.412 119.774 120.200 -0.023 0.000 2.121 145 E HA -0.006 4.008 4.350 -0.560 0.000 0.194 145 E C 0.819 177.462 176.600 0.073 0.000 0.940 145 E CA -0.272 56.134 56.400 0.010 0.000 0.884 145 E CB -0.442 29.262 29.700 0.007 0.000 0.874 145 E HN -0.046 nan 8.360 nan 0.000 0.471 146 N N 0.516 119.277 118.700 0.102 0.000 3.245 146 N HA -0.031 4.373 4.740 -0.560 0.000 0.296 146 N C -0.150 175.491 175.510 0.219 0.000 1.254 146 N CA -0.116 53.017 53.050 0.137 0.000 1.190 146 N CB -0.111 38.448 38.487 0.120 0.000 1.460 146 N HN 0.222 nan 8.380 nan 0.000 0.538 147 Y N 1.992 122.336 120.300 0.073 0.000 2.333 147 Y HA -0.132 4.082 4.550 -0.559 0.000 0.290 147 Y C 2.022 178.020 175.900 0.164 0.000 1.144 147 Y CA 1.338 59.508 58.100 0.117 0.000 1.228 147 Y CB -0.146 38.354 38.460 0.067 0.000 0.985 147 Y HN 0.458 nan 8.280 nan 0.000 0.542 148 A N 0.178 123.073 122.820 0.124 0.000 1.849 148 A HA -0.282 3.702 4.320 -0.560 0.000 0.217 148 A C 2.275 179.849 177.584 -0.017 0.000 1.202 148 A CA 2.090 54.139 52.037 0.022 0.000 0.629 148 A CB -1.012 18.017 19.000 0.048 0.000 0.834 148 A HN 0.542 nan 8.150 nan 0.000 0.447 149 E N -1.736 118.483 120.200 0.032 0.000 2.204 149 E HA -0.143 3.871 4.350 -0.560 0.000 0.194 149 E C 1.713 178.311 176.600 -0.002 0.000 0.989 149 E CA 0.740 57.139 56.400 -0.002 0.000 0.824 149 E CB -0.156 29.550 29.700 0.010 0.000 0.756 149 E HN 0.597 nan 8.360 nan 0.000 0.477 150 F N 1.970 121.887 119.950 -0.055 0.000 2.075 150 F HA -0.178 4.018 4.527 -0.551 0.000 0.297 150 F C 2.090 177.835 175.800 -0.092 0.000 1.113 150 F CA 1.645 59.649 58.000 0.008 0.000 1.218 150 F CB -0.041 39.025 39.000 0.111 0.000 0.984 150 F HN -0.164 nan 8.300 nan 0.000 0.472 151 K N 0.125 120.410 120.400 -0.191 0.000 2.152 151 K HA -0.242 3.742 4.320 -0.560 0.000 0.206 151 K C 2.202 178.636 176.600 -0.276 0.000 1.048 151 K CA 1.555 57.657 56.287 -0.309 0.000 0.933 151 K CB -0.287 32.014 32.500 -0.331 0.000 0.721 151 K HN 0.269 nan 8.250 nan 0.000 0.447 152 K N 0.966 121.237 120.400 -0.215 0.000 2.148 152 K HA -0.121 3.862 4.320 -0.560 0.000 0.204 152 K C 1.651 178.119 176.600 -0.220 0.000 1.050 152 K CA 1.098 57.278 56.287 -0.179 0.000 0.942 152 K CB 0.271 32.692 32.500 -0.132 0.000 0.724 152 K HN -0.081 nan 8.250 nan 0.000 0.446 153 K N 0.211 120.426 120.400 -0.309 0.000 2.186 153 K HA 0.004 3.988 4.320 -0.560 0.000 0.202 153 K C 2.013 178.424 176.600 -0.315 0.000 1.052 153 K CA 0.519 56.582 56.287 -0.374 0.000 0.965 153 K CB -0.004 32.117 32.500 -0.632 0.000 0.746 153 K HN 0.005 nan 8.250 nan 0.000 0.457 154 V N 1.787 121.464 119.914 -0.395 0.000 2.358 154 V HA -0.197 3.587 4.120 -0.560 0.000 0.246 154 V C 2.447 178.419 176.094 -0.203 0.000 1.047 154 V CA 1.923 64.007 62.300 -0.359 0.000 1.035 154 V CB -0.801 30.641 31.823 -0.636 0.000 0.658 154 V HN 0.227 nan 8.190 nan 0.000 0.452 155 A N -0.660 122.041 122.820 -0.198 0.000 1.972 155 A HA -0.279 3.705 4.320 -0.560 0.000 0.219 155 A C 2.186 179.723 177.584 -0.078 0.000 1.169 155 A CA 1.835 53.801 52.037 -0.118 0.000 0.635 155 A CB -0.442 18.488 19.000 -0.116 0.000 0.810 155 A HN 0.637 nan 8.150 nan 0.000 0.446 156 Q N -1.187 118.554 119.800 -0.099 0.000 2.119 156 Q HA -0.162 3.842 4.340 -0.560 0.000 0.201 156 Q C 2.203 178.191 176.000 -0.020 0.000 0.972 156 Q CA 1.572 57.333 55.803 -0.072 0.000 0.847 156 Q CB -0.387 28.287 28.738 -0.108 0.000 0.903 156 Q HN 0.758 nan 8.270 nan 0.000 0.433 157 C N -0.465 118.847 119.300 0.020 0.000 2.450 157 C HA -0.016 4.107 4.460 -0.560 0.000 0.279 157 C C 2.592 177.664 174.990 0.137 0.000 1.335 157 C CA 0.165 59.267 59.018 0.139 0.000 1.749 157 C CB -0.489 27.408 27.740 0.261 0.000 1.963 157 C HN 0.315 nan 8.230 nan 0.000 0.501 158 V N 0.526 120.493 119.914 0.088 0.000 2.453 158 V HA -0.123 3.661 4.120 -0.560 0.000 0.247 158 V C 2.554 178.632 176.094 -0.025 0.000 1.048 158 V CA 1.598 63.905 62.300 0.011 0.000 1.049 158 V CB -0.625 31.219 31.823 0.035 0.000 0.672 158 V HN 0.468 nan 8.190 nan 0.000 0.457 159 R N -0.415 120.075 120.500 -0.016 0.000 2.115 159 R HA -0.058 3.946 4.340 -0.560 0.000 0.226 159 R C 2.531 178.816 176.300 -0.025 0.000 1.100 159 R CA 1.129 57.216 56.100 -0.021 0.000 0.980 159 R CB -0.193 30.091 30.300 -0.027 0.000 0.875 159 R HN 0.366 nan 8.270 nan 0.000 0.445 160 R N 0.259 120.749 120.500 -0.017 0.000 2.119 160 R HA -0.063 3.940 4.340 -0.560 0.000 0.222 160 R C 2.090 178.375 176.300 -0.025 0.000 1.088 160 R CA 1.592 57.684 56.100 -0.012 0.000 0.984 160 R CB 0.046 30.353 30.300 0.013 0.000 0.884 160 R HN 0.206 nan 8.270 nan 0.000 0.447 161 S N -0.297 115.368 115.700 -0.058 0.000 2.453 161 S HA -0.103 4.030 4.470 -0.560 0.000 0.231 161 S C 1.591 176.158 174.600 -0.056 0.000 1.005 161 S CA 0.613 58.754 58.200 -0.099 0.000 0.949 161 S CB 0.072 63.047 63.200 -0.375 0.000 0.774 161 S HN 0.418 nan 8.310 nan 0.000 0.510 162 Q N 0.282 120.054 119.800 -0.047 0.000 2.432 162 Q HA 0.183 4.186 4.340 -0.560 0.000 0.205 162 Q C 0.854 176.771 176.000 -0.139 0.000 0.945 162 Q CA 0.656 56.397 55.803 -0.103 0.000 0.924 162 Q CB 0.110 28.830 28.738 -0.031 0.000 1.016 162 Q HN 0.651 nan 8.270 nan 0.000 0.503 163 E N 0.002 120.149 120.200 -0.089 0.000 2.569 163 E HA 0.139 4.153 4.350 -0.560 0.000 0.205 163 E C -0.690 175.872 176.600 -0.064 0.000 1.006 163 E CA -0.015 56.339 56.400 -0.077 0.000 0.985 163 E CB 0.707 30.377 29.700 -0.051 0.000 1.060 163 E HN 0.173 nan 8.360 nan 0.000 0.460 164 E N 0.000 120.157 120.200 -0.071 0.000 2.725 164 E HA 0.000 4.014 4.350 -0.560 0.000 0.291 164 E CA 0.000 56.374 56.400 -0.044 0.000 0.976 164 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440