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 1kfy_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 E N 0.543 120.721 120.200 -0.037 0.000 2.343 2 E HA 0.601 4.948 4.350 -0.005 0.000 0.260 2 E C -1.034 175.523 176.600 -0.072 0.000 0.908 2 E CA -0.048 56.327 56.400 -0.042 0.000 0.814 2 E CB 0.792 30.473 29.700 -0.031 0.000 1.302 2 E HN 0.561 nan 8.360 nan 0.000 0.408 3 M N 2.522 122.070 119.600 -0.087 0.000 2.243 3 M HA 0.269 4.747 4.480 -0.005 0.000 0.341 3 M C 0.396 176.594 176.300 -0.169 0.000 1.130 3 M CA -0.021 55.187 55.300 -0.153 0.000 1.162 3 M CB 0.697 33.209 32.600 -0.147 0.000 1.497 3 M HN 0.179 nan 8.290 nan 0.000 0.456 4 K N 1.463 121.678 120.400 -0.307 0.000 2.138 4 K HA 0.272 4.589 4.320 -0.005 0.000 0.251 4 K C -0.809 175.732 176.600 -0.099 0.000 1.015 4 K CA -0.358 55.785 56.287 -0.240 0.000 0.917 4 K CB 0.508 32.786 32.500 -0.370 0.000 1.021 4 K HN 0.467 nan 8.250 nan 0.000 0.485 5 N N 0.257 119.029 118.700 0.120 0.000 2.272 5 N HA 0.485 5.222 4.740 -0.005 0.000 0.305 5 N C -1.835 173.852 175.510 0.296 0.000 1.103 5 N CA -0.687 52.485 53.050 0.204 0.000 0.791 5 N CB 1.301 39.845 38.487 0.095 0.000 1.356 5 N HN 0.208 nan 8.380 nan 0.000 0.486 6 L N 0.969 122.316 121.223 0.206 0.000 2.376 6 L HA 0.424 4.762 4.340 -0.005 0.000 0.275 6 L C -0.553 176.352 176.870 0.059 0.000 0.987 6 L CA -0.599 54.274 54.840 0.056 0.000 0.828 6 L CB 1.312 43.245 42.059 -0.211 0.000 1.249 6 L HN 0.423 nan 8.230 nan 0.000 0.409 7 K N 6.159 126.610 120.400 0.085 0.000 2.278 7 K HA 0.376 4.693 4.320 -0.005 0.000 0.289 7 K C -0.865 175.820 176.600 0.142 0.000 1.080 7 K CA -0.138 56.231 56.287 0.137 0.000 0.934 7 K CB 0.024 32.614 32.500 0.151 0.000 1.093 7 K HN 0.611 nan 8.250 nan 0.000 0.459 8 I N 3.454 124.098 120.570 0.124 0.000 2.353 8 I HA 0.132 4.300 4.170 -0.005 0.000 0.293 8 I C 0.285 176.416 176.117 0.023 0.000 0.992 8 I CA -0.506 60.826 61.300 0.052 0.000 1.268 8 I CB 1.428 39.426 38.000 -0.002 0.000 1.387 8 I HN 0.570 nan 8.210 nan 0.000 0.478 9 E N 6.316 126.441 120.200 -0.125 0.000 2.081 9 E HA 0.395 4.743 4.350 -0.005 0.000 0.281 9 E C -1.463 174.966 176.600 -0.285 0.000 0.986 9 E CA -0.503 55.612 56.400 -0.476 0.000 0.796 9 E CB 1.320 30.711 29.700 -0.515 0.000 1.085 9 E HN 0.363 nan 8.360 nan 0.000 0.398 10 V N 5.194 124.981 119.914 -0.211 0.000 2.417 10 V HA 0.170 4.287 4.120 -0.005 0.000 0.291 10 V C -0.005 176.019 176.094 -0.116 0.000 1.024 10 V CA -0.874 61.368 62.300 -0.096 0.000 0.861 10 V CB 1.779 33.613 31.823 0.018 0.000 0.985 10 V HN 0.495 nan 8.190 nan 0.000 0.436 11 V N 7.030 126.880 119.914 -0.107 0.000 2.352 11 V HA 0.267 4.384 4.120 -0.005 0.000 0.253 11 V C 0.648 176.688 176.094 -0.091 0.000 1.083 11 V CA -0.415 61.824 62.300 -0.102 0.000 0.993 11 V CB -0.110 31.674 31.823 -0.064 0.000 1.111 11 V HN 0.713 nan 8.190 nan 0.000 0.490 12 R N 3.548 123.936 120.500 -0.187 0.000 2.528 12 R HA 0.496 4.834 4.340 -0.005 0.000 0.271 12 R C -0.837 175.360 176.300 -0.173 0.000 1.056 12 R CA -0.627 55.362 56.100 -0.184 0.000 1.117 12 R CB 1.202 31.363 30.300 -0.231 0.000 1.085 12 R HN 0.638 nan 8.270 nan 0.000 0.530 13 Y N 0.856 121.065 120.300 -0.152 0.000 2.275 13 Y HA 0.185 4.732 4.550 -0.005 0.000 0.319 13 Y C -1.610 174.298 175.900 0.012 0.000 1.204 13 Y CA -0.853 57.213 58.100 -0.057 0.000 1.136 13 Y CB 1.210 39.654 38.460 -0.026 0.000 1.228 13 Y HN 0.554 nan 8.280 nan 0.000 0.413 14 N N 8.401 126.660 118.700 -0.735 0.000 2.476 14 N HA 0.404 5.142 4.740 -0.005 0.000 0.257 14 N C -2.343 172.704 175.510 -0.773 0.000 0.970 14 N CA -2.548 50.162 53.050 -0.566 0.000 0.938 14 N CB 2.255 40.613 38.487 -0.215 0.000 1.144 14 N HN 0.433 nan 8.380 nan 0.000 0.500 15 P HA -0.006 nan 4.420 nan 0.000 0.244 15 P C -0.068 177.163 177.300 -0.116 0.000 1.211 15 P CA 0.932 63.861 63.100 -0.285 0.000 0.760 15 P CB 0.433 32.130 31.700 -0.005 0.000 0.961 16 E N -1.304 118.816 120.200 -0.133 0.000 2.511 16 E HA 0.103 4.451 4.350 -0.005 0.000 0.209 16 E C 1.174 177.743 176.600 -0.052 0.000 0.986 16 E CA 0.008 56.371 56.400 -0.062 0.000 0.974 16 E CB 0.769 30.440 29.700 -0.048 0.000 1.030 16 E HN 0.089 nan 8.360 nan 0.000 0.490 17 V N 0.287 120.154 119.914 -0.077 0.000 3.165 17 V HA 0.038 4.156 4.120 -0.005 0.000 0.231 17 V C -0.249 175.831 176.094 -0.024 0.000 1.365 17 V CA 0.146 62.421 62.300 -0.041 0.000 1.286 17 V CB 0.632 32.436 31.823 -0.032 0.000 1.081 17 V HN 0.028 nan 8.190 nan 0.000 0.477 18 D N 0.741 121.109 120.400 -0.053 0.000 2.304 18 D HA 0.268 4.906 4.640 -0.005 0.000 0.250 18 D C 0.981 177.370 176.300 0.148 0.000 1.107 18 D CA 0.459 54.489 54.000 0.050 0.000 0.885 18 D CB 1.999 42.862 40.800 0.104 0.000 1.192 18 D HN 0.087 nan 8.370 nan 0.000 0.436 19 T N -0.201 114.458 114.554 0.175 0.000 2.978 19 T HA 0.298 4.645 4.350 -0.005 0.000 0.262 19 T C 0.254 175.102 174.700 0.246 0.000 1.063 19 T CA 0.721 62.926 62.100 0.174 0.000 1.140 19 T CB 0.172 69.101 68.868 0.101 0.000 0.886 19 T HN 0.519 nan 8.240 nan 0.000 0.470 20 A N 0.906 123.903 122.820 0.294 0.000 2.594 20 A HA 0.724 5.041 4.320 -0.005 0.000 0.295 20 A C -2.997 174.806 177.584 0.365 0.000 1.071 20 A CA -1.568 50.613 52.037 0.240 0.000 0.685 20 A CB 0.874 19.939 19.000 0.109 0.000 1.285 20 A HN 0.162 nan 8.150 nan 0.000 0.405 21 P HA 0.364 nan 4.420 nan 0.000 0.270 21 P C -0.953 176.481 177.300 0.224 0.000 1.221 21 P CA 0.810 64.044 63.100 0.223 0.000 0.788 21 P CB 0.109 31.815 31.700 0.010 0.000 0.904 22 H N -3.118 116.025 119.070 0.122 0.000 3.123 22 H HA 0.509 5.062 4.556 -0.005 0.000 0.346 22 H C -1.017 174.342 175.328 0.051 0.000 1.138 22 H CA -0.882 55.215 56.048 0.081 0.000 1.273 22 H CB 0.017 29.831 29.762 0.086 0.000 1.926 22 H HN 0.069 nan 8.280 nan 0.000 0.524 23 S N 1.268 117.026 115.700 0.097 0.000 2.573 23 S HA 0.583 5.050 4.470 -0.005 0.000 0.277 23 S C 0.199 174.803 174.600 0.006 0.000 1.346 23 S CA 0.313 58.482 58.200 -0.053 0.000 1.034 23 S CB 0.592 63.732 63.200 -0.100 0.000 0.879 23 S HN 0.952 nan 8.310 nan 0.000 0.528 24 A N 1.345 124.024 122.820 -0.235 0.000 2.539 24 A HA 0.820 5.137 4.320 -0.005 0.000 0.296 24 A C -1.580 175.699 177.584 -0.509 0.000 1.073 24 A CA -0.718 51.227 52.037 -0.153 0.000 0.700 24 A CB 0.934 19.905 19.000 -0.048 0.000 1.296 24 A HN 0.555 nan 8.150 nan 0.000 0.405 25 F N 0.117 119.835 119.950 -0.387 0.000 2.540 25 F HA 0.701 5.226 4.527 -0.004 0.000 0.317 25 F C -0.935 174.538 175.800 -0.545 0.000 1.104 25 F CA -0.355 57.473 58.000 -0.286 0.000 0.913 25 F CB 1.998 40.924 39.000 -0.124 0.000 1.170 25 F HN 0.481 nan 8.300 nan 0.000 0.450 26 Y N 0.668 121.065 120.300 0.162 0.000 2.442 26 Y HA 0.418 4.965 4.550 -0.004 0.000 0.344 26 Y C -0.281 175.688 175.900 0.115 0.000 0.976 26 Y CA -1.227 56.949 58.100 0.127 0.000 1.040 26 Y CB 1.702 40.217 38.460 0.091 0.000 1.228 26 Y HN 0.386 nan 8.280 nan 0.000 0.451 27 E N 2.776 123.131 120.200 0.258 0.000 2.167 27 E HA 0.433 4.780 4.350 -0.005 0.000 0.284 27 E C -1.063 175.621 176.600 0.139 0.000 1.016 27 E CA -0.348 56.153 56.400 0.170 0.000 0.817 27 E CB 1.906 31.685 29.700 0.133 0.000 1.080 27 E HN 0.355 nan 8.360 nan 0.000 0.397 28 V N 5.541 125.481 119.914 0.044 0.000 2.588 28 V HA 0.312 4.429 4.120 -0.005 0.000 0.304 28 V C -2.319 173.697 176.094 -0.130 0.000 1.042 28 V CA -2.213 59.994 62.300 -0.156 0.000 0.877 28 V CB 2.068 33.821 31.823 -0.116 0.000 0.996 28 V HN 0.476 nan 8.190 nan 0.000 0.425 29 P HA 0.417 nan 4.420 nan 0.000 0.274 29 P C -1.508 175.791 177.300 -0.002 0.000 1.231 29 P CA 0.010 63.020 63.100 -0.150 0.000 0.790 29 P CB 0.345 31.896 31.700 -0.247 0.000 0.951 30 Y N -0.515 119.723 120.300 -0.102 0.000 2.677 30 Y HA 0.707 5.255 4.550 -0.005 0.000 0.334 30 Y C -1.799 174.088 175.900 -0.021 0.000 1.196 30 Y CA -1.151 56.914 58.100 -0.058 0.000 1.059 30 Y CB 1.028 39.465 38.460 -0.037 0.000 1.315 30 Y HN 0.424 nan 8.280 nan 0.000 0.455 31 D N 0.686 121.079 120.400 -0.013 0.000 2.752 31 D HA 0.487 5.124 4.640 -0.005 0.000 0.313 31 D C 0.394 176.768 176.300 0.123 0.000 1.225 31 D CA -0.413 53.542 54.000 -0.074 0.000 0.976 31 D CB 1.079 41.833 40.800 -0.077 0.000 1.443 31 D HN 0.961 nan 8.370 nan 0.000 0.515 32 A N -0.760 122.092 122.820 0.053 0.000 2.245 32 A HA -0.046 4.271 4.320 -0.005 0.000 0.217 32 A C 1.646 179.250 177.584 0.033 0.000 1.171 32 A CA 2.530 54.602 52.037 0.057 0.000 0.688 32 A CB -1.182 17.819 19.000 0.001 0.000 0.781 32 A HN 0.719 nan 8.150 nan 0.000 0.479 33 T N -4.658 109.939 114.554 0.071 0.000 2.990 33 T HA 0.108 4.456 4.350 -0.005 0.000 0.250 33 T C 0.698 175.540 174.700 0.238 0.000 1.041 33 T CA 0.623 62.774 62.100 0.085 0.000 1.010 33 T CB -0.459 68.442 68.868 0.055 0.000 1.003 33 T HN 0.178 nan 8.240 nan 0.000 0.499 34 T N 4.033 118.730 114.554 0.238 0.000 2.829 34 T HA 0.398 4.745 4.350 -0.005 0.000 0.293 34 T C 0.470 175.325 174.700 0.259 0.000 0.970 34 T CA -0.075 62.156 62.100 0.218 0.000 1.168 34 T CB 0.598 69.585 68.868 0.199 0.000 0.911 34 T HN 0.653 nan 8.240 nan 0.000 0.535 35 S N 3.167 118.921 115.700 0.091 0.000 2.722 35 S HA 0.465 4.932 4.470 -0.005 0.000 0.292 35 S C 1.114 175.575 174.600 -0.231 0.000 1.135 35 S CA -1.040 57.037 58.200 -0.205 0.000 1.003 35 S CB 0.995 63.999 63.200 -0.326 0.000 1.067 35 S HN 0.416 nan 8.310 nan 0.000 0.546 36 L N 0.940 121.963 121.223 -0.334 0.000 2.046 36 L HA 0.091 4.429 4.340 -0.005 0.000 0.208 36 L C 2.140 178.818 176.870 -0.319 0.000 1.077 36 L CA 1.750 56.403 54.840 -0.312 0.000 0.747 36 L CB -1.342 40.513 42.059 -0.340 0.000 0.896 36 L HN 0.852 nan 8.230 nan 0.000 0.432 37 L N -0.314 120.717 121.223 -0.319 0.000 2.042 37 L HA -0.226 4.111 4.340 -0.005 0.000 0.210 37 L C 2.109 178.772 176.870 -0.344 0.000 1.076 37 L CA 1.991 56.615 54.840 -0.360 0.000 0.749 37 L CB -0.993 40.907 42.059 -0.265 0.000 0.893 37 L HN 0.322 nan 8.230 nan 0.000 0.432 38 D N 0.005 120.268 120.400 -0.229 0.000 2.116 38 D HA -0.228 4.409 4.640 -0.005 0.000 0.193 38 D C 2.188 178.408 176.300 -0.133 0.000 0.998 38 D CA 1.715 55.626 54.000 -0.149 0.000 0.836 38 D CB -0.297 40.465 40.800 -0.062 0.000 0.951 38 D HN 0.535 nan 8.370 nan 0.000 0.449 39 A N 0.997 123.725 122.820 -0.153 0.000 1.865 39 A HA -0.170 4.147 4.320 -0.005 0.000 0.217 39 A C 2.495 179.982 177.584 -0.161 0.000 1.191 39 A CA 1.204 53.163 52.037 -0.131 0.000 0.623 39 A CB -0.966 17.933 19.000 -0.169 0.000 0.826 39 A HN 0.236 nan 8.150 nan 0.000 0.444 40 L N -0.703 120.323 121.223 -0.329 0.000 2.079 40 L HA -0.184 4.153 4.340 -0.005 0.000 0.210 40 L C 2.802 179.499 176.870 -0.288 0.000 1.081 40 L CA 1.160 55.712 54.840 -0.480 0.000 0.752 40 L CB -0.906 40.544 42.059 -1.014 0.000 0.896 40 L HN 0.530 nan 8.230 nan 0.000 0.433 41 G N -1.105 107.554 108.800 -0.237 0.000 2.402 41 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.216 41 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.216 41 G C 1.489 176.368 174.900 -0.035 0.000 1.162 41 G CA 0.673 45.710 45.100 -0.106 0.000 0.777 41 G HN 0.363 nan 8.290 nan 0.000 0.539 42 Y N 1.338 121.564 120.300 -0.123 0.000 2.165 42 Y HA -0.113 4.434 4.550 -0.004 0.000 0.286 42 Y C 2.578 178.430 175.900 -0.081 0.000 1.155 42 Y CA 1.515 59.569 58.100 -0.078 0.000 1.164 42 Y CB -0.099 38.327 38.460 -0.058 0.000 0.978 42 Y HN 0.191 nan 8.280 nan 0.000 0.513 43 I N 0.248 120.831 120.570 0.023 0.000 2.226 43 I HA -0.310 3.857 4.170 -0.005 0.000 0.245 43 I C 2.531 178.550 176.117 -0.164 0.000 1.100 43 I CA 1.757 62.980 61.300 -0.128 0.000 1.374 43 I CB -0.479 37.300 38.000 -0.368 0.000 1.057 43 I HN 0.144 nan 8.210 nan 0.000 0.413 44 K N 0.789 121.131 120.400 -0.097 0.000 2.097 44 K HA -0.196 4.121 4.320 -0.005 0.000 0.205 44 K C 1.568 178.119 176.600 -0.083 0.000 1.050 44 K CA 1.596 57.853 56.287 -0.050 0.000 0.938 44 K CB 0.050 32.572 32.500 0.037 0.000 0.718 44 K HN 0.228 nan 8.250 nan 0.000 0.442 45 D N 0.268 120.589 120.400 -0.131 0.000 2.123 45 D HA -0.080 4.557 4.640 -0.005 0.000 0.200 45 D C 1.156 177.339 176.300 -0.195 0.000 0.976 45 D CA 1.016 54.924 54.000 -0.153 0.000 0.831 45 D CB 0.051 40.749 40.800 -0.170 0.000 0.974 45 D HN 0.285 nan 8.370 nan 0.000 0.469 46 N N -0.811 117.703 118.700 -0.309 0.000 2.193 46 N HA 0.148 4.885 4.740 -0.005 0.000 0.210 46 N C 1.525 176.958 175.510 -0.128 0.000 1.215 46 N CA 0.080 52.971 53.050 -0.265 0.000 0.901 46 N CB 1.397 39.602 38.487 -0.470 0.000 1.060 46 N HN 0.188 nan 8.380 nan 0.000 0.508 47 L N -0.421 120.753 121.223 -0.081 0.000 2.515 47 L HA 0.504 4.841 4.340 -0.005 0.000 0.202 47 L C 0.355 177.298 176.870 0.122 0.000 1.056 47 L CA 0.186 55.075 54.840 0.081 0.000 0.847 47 L CB 0.307 42.509 42.059 0.238 0.000 1.131 47 L HN -0.065 nan 8.230 nan 0.000 0.484 48 A N -0.305 122.544 122.820 0.047 0.000 2.768 48 A HA 0.512 4.830 4.320 -0.005 0.000 0.298 48 A C -2.311 175.278 177.584 0.007 0.000 1.159 48 A CA -0.678 51.406 52.037 0.078 0.000 0.783 48 A CB 0.472 19.592 19.000 0.200 0.000 1.333 48 A HN -0.093 nan 8.150 nan 0.000 0.412 49 P HA -0.162 nan 4.420 nan 0.000 0.221 49 P C 0.788 178.083 177.300 -0.008 0.000 1.145 49 P CA 1.598 64.691 63.100 -0.012 0.000 0.795 49 P CB 0.193 31.887 31.700 -0.011 0.000 0.775 50 D N -1.220 119.185 120.400 0.009 0.000 2.336 50 D HA -0.036 4.601 4.640 -0.005 0.000 0.229 50 D C 0.425 176.731 176.300 0.010 0.000 1.061 50 D CA -0.092 53.912 54.000 0.006 0.000 0.875 50 D CB -0.631 40.179 40.800 0.017 0.000 0.904 50 D HN 0.110 nan 8.370 nan 0.000 0.525 51 L N 1.382 122.615 121.223 0.015 0.000 2.385 51 L HA 0.246 4.583 4.340 -0.005 0.000 0.281 51 L C -0.581 176.322 176.870 0.055 0.000 1.106 51 L CA -0.031 54.839 54.840 0.049 0.000 0.856 51 L CB 0.866 42.944 42.059 0.032 0.000 1.186 51 L HN -0.199 nan 8.230 nan 0.000 0.453 52 S N 5.136 120.866 115.700 0.049 0.000 2.509 52 S HA 0.810 5.277 4.470 -0.005 0.000 0.297 52 S C -1.190 173.466 174.600 0.094 0.000 1.118 52 S CA -0.310 57.861 58.200 -0.048 0.000 1.074 52 S CB 1.157 64.334 63.200 -0.040 0.000 1.038 52 S HN 0.598 nan 8.310 nan 0.000 0.498 53 Y N -0.738 119.595 120.300 0.055 0.000 2.677 53 Y HA 0.629 5.177 4.550 -0.004 0.000 0.334 53 Y C -0.966 175.029 175.900 0.159 0.000 1.196 53 Y CA -1.517 56.624 58.100 0.068 0.000 1.059 53 Y CB 0.761 39.238 38.460 0.030 0.000 1.315 53 Y HN 0.401 nan 8.280 nan 0.000 0.455 54 R N 2.031 122.735 120.500 0.340 0.000 2.474 54 R HA 0.571 4.908 4.340 -0.005 0.000 0.295 54 R C -1.257 175.299 176.300 0.426 0.000 0.980 54 R CA -0.496 55.743 56.100 0.231 0.000 0.934 54 R CB 1.650 31.981 30.300 0.053 0.000 1.101 54 R HN 0.940 nan 8.270 nan 0.000 0.469 55 W N -0.568 120.764 121.300 0.053 0.000 2.946 55 W HA 0.308 4.966 4.660 -0.003 0.000 0.364 55 W C -1.116 175.411 176.519 0.014 0.000 1.134 55 W CA -0.596 56.778 57.345 0.048 0.000 1.140 55 W CB 0.566 30.098 29.460 0.120 0.000 1.463 55 W HN 0.629 nan 8.180 nan 0.000 0.564 56 S N -0.419 115.267 115.700 -0.023 0.000 6.561 56 S HA -0.086 4.381 4.470 -0.005 0.000 0.088 56 S C 1.596 176.213 174.600 0.028 0.000 1.257 56 S CA 1.734 59.743 58.200 -0.318 0.000 1.327 56 S CB -1.005 62.023 63.200 -0.285 0.000 1.856 56 S HN 1.230 nan 8.310 nan 0.000 0.562 57 C N 3.953 123.279 119.300 0.042 0.000 2.401 57 C HA 0.257 4.714 4.460 -0.005 0.000 0.276 57 C C 1.705 176.778 174.990 0.138 0.000 1.233 57 C CA 1.749 60.810 59.018 0.072 0.000 1.753 57 C CB -1.941 25.823 27.740 0.040 0.000 2.029 57 C HN 0.872 nan 8.230 nan 0.000 0.478 58 R N -0.016 120.594 120.500 0.184 0.000 3.954 58 R HA -0.224 4.113 4.340 -0.005 0.000 0.422 58 R C 0.564 176.924 176.300 0.101 0.000 1.091 58 R CA 1.542 57.739 56.100 0.161 0.000 1.168 58 R CB -2.394 28.020 30.300 0.189 0.000 1.752 58 R HN 0.907 nan 8.270 nan 0.000 0.547 59 M N -3.864 115.787 119.600 0.085 0.000 3.262 59 M HA 0.556 5.033 4.480 -0.005 0.000 0.450 59 M C 0.356 176.691 176.300 0.058 0.000 1.524 59 M CA 0.262 55.606 55.300 0.073 0.000 0.770 59 M CB 1.563 34.205 32.600 0.069 0.000 1.459 59 M HN 0.149 nan 8.290 nan 0.000 0.517 60 A N 1.028 123.877 122.820 0.047 0.000 2.665 60 A HA -0.196 4.121 4.320 -0.005 0.000 0.301 60 A C 0.692 178.291 177.584 0.025 0.000 1.509 60 A CA 1.636 53.691 52.037 0.030 0.000 0.789 60 A CB -1.773 17.247 19.000 0.034 0.000 1.024 60 A HN 0.867 nan 8.150 nan 0.000 0.460 61 I N -1.919 118.666 120.570 0.024 0.000 4.592 61 I HA 0.085 4.253 4.170 -0.005 0.000 0.329 61 I C 1.843 177.962 176.117 0.005 0.000 1.309 61 I CA 1.004 62.314 61.300 0.017 0.000 1.243 61 I CB 0.514 38.528 38.000 0.023 0.000 1.241 61 I HN 0.892 nan 8.210 nan 0.000 0.434 62 C N 0.235 119.534 119.300 -0.001 0.000 2.519 62 C HA 0.627 5.084 4.460 -0.005 0.000 0.281 62 C C 1.954 176.923 174.990 -0.036 0.000 1.331 62 C CA 0.551 59.557 59.018 -0.019 0.000 1.725 62 C CB -0.497 27.226 27.740 -0.028 0.000 2.079 62 C HN 0.762 nan 8.230 nan 0.000 0.496 63 G N 0.832 109.611 108.800 -0.036 0.000 2.134 63 G HA2 -0.221 3.737 3.960 -0.005 0.000 0.209 63 G HA3 -0.221 3.737 3.960 -0.005 0.000 0.209 63 G C 0.800 175.641 174.900 -0.097 0.000 0.993 63 G CA 0.926 45.986 45.100 -0.066 0.000 0.669 63 G HN 1.164 nan 8.290 nan 0.000 0.519 64 S N -1.581 114.079 115.700 -0.066 0.000 2.486 64 S HA 0.066 4.533 4.470 -0.005 0.000 0.220 64 S C 2.125 176.712 174.600 -0.021 0.000 1.011 64 S CA 1.181 59.338 58.200 -0.071 0.000 0.921 64 S CB -0.134 63.025 63.200 -0.068 0.000 0.785 64 S HN 0.679 nan 8.310 nan 0.000 0.517 65 C N 2.739 122.049 119.300 0.017 0.000 2.397 65 C HA 0.098 4.555 4.460 -0.005 0.000 0.286 65 C C 1.895 176.875 174.990 -0.016 0.000 1.308 65 C CA 0.250 59.285 59.018 0.028 0.000 1.805 65 C CB -1.983 25.760 27.740 0.005 0.000 1.952 65 C HN 0.748 nan 8.230 nan 0.000 0.518 66 G N 1.333 110.108 108.800 -0.043 0.000 2.138 66 G HA2 0.290 4.248 3.960 -0.005 0.000 0.244 66 G HA3 0.290 4.248 3.960 -0.005 0.000 0.244 66 G C -0.402 174.488 174.900 -0.018 0.000 1.166 66 G CA 0.856 45.932 45.100 -0.040 0.000 0.902 66 G HN 0.750 nan 8.290 nan 0.000 0.460 67 M N 1.701 121.295 119.600 -0.010 0.000 3.012 67 M HA 0.566 5.044 4.480 -0.005 0.000 0.272 67 M C -1.312 174.989 176.300 0.001 0.000 1.187 67 M CA -1.199 54.100 55.300 -0.001 0.000 0.813 67 M CB 1.551 34.130 32.600 -0.035 0.000 1.626 67 M HN 0.213 nan 8.290 nan 0.000 0.507 68 M N 2.518 122.121 119.600 0.005 0.000 2.209 68 M HA 0.579 5.056 4.480 -0.005 0.000 0.355 68 M C -1.095 175.187 176.300 -0.029 0.000 1.171 68 M CA -0.665 54.643 55.300 0.013 0.000 1.069 68 M CB 1.118 33.740 32.600 0.036 0.000 1.622 68 M HN 0.571 nan 8.290 nan 0.000 0.459 69 V N 4.571 124.473 119.914 -0.021 0.000 2.380 69 V HA 0.312 4.429 4.120 -0.005 0.000 0.286 69 V C -0.044 176.074 176.094 0.040 0.000 1.015 69 V CA -0.837 61.422 62.300 -0.068 0.000 0.834 69 V CB 1.102 32.821 31.823 -0.174 0.000 1.009 69 V HN 0.947 nan 8.190 nan 0.000 0.428 70 N N 4.645 123.368 118.700 0.038 0.000 2.714 70 N HA -0.203 4.534 4.740 -0.005 0.000 0.253 70 N C 0.711 176.277 175.510 0.092 0.000 1.024 70 N CA 1.032 54.138 53.050 0.093 0.000 0.726 70 N CB -1.072 37.527 38.487 0.186 0.000 0.908 70 N HN 0.879 nan 8.380 nan 0.000 0.542 71 N N -3.289 115.453 118.700 0.069 0.000 2.778 71 N HA -0.206 4.531 4.740 -0.005 0.000 0.249 71 N C -0.833 174.749 175.510 0.120 0.000 1.069 71 N CA 1.366 54.464 53.050 0.080 0.000 0.831 71 N CB -0.895 37.632 38.487 0.067 0.000 1.142 71 N HN 0.295 nan 8.380 nan 0.000 0.573 72 V N 1.631 121.621 119.914 0.126 0.000 2.417 72 V HA 0.383 4.501 4.120 -0.005 0.000 0.291 72 V C -1.962 174.195 176.094 0.105 0.000 1.024 72 V CA -1.409 60.986 62.300 0.158 0.000 0.861 72 V CB 1.956 33.879 31.823 0.165 0.000 0.985 72 V HN -0.088 nan 8.190 nan 0.000 0.436 73 P HA 0.315 nan 4.420 nan 0.000 0.271 73 P C -0.807 176.504 177.300 0.019 0.000 1.233 73 P CA -0.035 63.102 63.100 0.060 0.000 0.764 73 P CB 0.776 32.519 31.700 0.072 0.000 0.825 74 K N 2.316 122.717 120.400 0.002 0.000 2.469 74 K HA 0.556 4.874 4.320 -0.005 0.000 0.268 74 K C -0.580 175.993 176.600 -0.044 0.000 1.027 74 K CA -1.047 55.228 56.287 -0.020 0.000 0.893 74 K CB 1.748 34.239 32.500 -0.015 0.000 1.460 74 K HN 0.298 nan 8.250 nan 0.000 0.449 75 L N 2.078 123.267 121.223 -0.057 0.000 2.257 75 L HA 0.251 4.589 4.340 -0.005 0.000 0.290 75 L C 1.252 178.052 176.870 -0.116 0.000 1.044 75 L CA -0.303 54.496 54.840 -0.068 0.000 0.810 75 L CB 1.362 43.391 42.059 -0.050 0.000 1.193 75 L HN 0.941 nan 8.230 nan 0.000 0.425 76 A N 2.696 125.439 122.820 -0.128 0.000 1.958 76 A HA -0.244 4.074 4.320 -0.005 0.000 0.221 76 A C 2.062 179.499 177.584 -0.246 0.000 1.178 76 A CA 2.208 54.126 52.037 -0.199 0.000 0.642 76 A CB -0.857 18.023 19.000 -0.200 0.000 0.816 76 A HN 0.975 nan 8.150 nan 0.000 0.453 77 C N -2.493 116.704 119.300 -0.172 0.000 2.539 77 C HA 0.399 4.857 4.460 -0.005 0.000 0.271 77 C C 1.506 176.348 174.990 -0.246 0.000 1.412 77 C CA 0.569 59.481 59.018 -0.176 0.000 1.729 77 C CB -1.211 26.502 27.740 -0.044 0.000 1.739 77 C HN 0.499 nan 8.230 nan 0.000 0.570 78 K N 0.635 120.870 120.400 -0.275 0.000 2.592 78 K HA 0.192 4.509 4.320 -0.005 0.000 0.203 78 K C -0.599 175.767 176.600 -0.390 0.000 1.070 78 K CA 0.070 56.212 56.287 -0.242 0.000 1.062 78 K CB 0.473 32.954 32.500 -0.031 0.000 0.814 78 K HN 0.394 nan 8.250 nan 0.000 0.502 79 T N 0.789 114.965 114.554 -0.630 0.000 2.812 79 T HA 0.453 4.800 4.350 -0.005 0.000 0.282 79 T C -1.000 173.293 174.700 -0.679 0.000 0.990 79 T CA -0.348 61.495 62.100 -0.430 0.000 0.960 79 T CB 0.533 69.237 68.868 -0.274 0.000 0.948 79 T HN -0.042 nan 8.240 nan 0.000 0.438 80 F N 2.571 122.582 119.950 0.102 0.000 2.482 80 F HA 0.419 4.943 4.527 -0.004 0.000 0.331 80 F C 1.446 177.328 175.800 0.137 0.000 1.115 80 F CA -1.273 56.777 58.000 0.083 0.000 0.955 80 F CB 1.070 40.119 39.000 0.081 0.000 1.136 80 F HN 0.332 nan 8.300 nan 0.000 0.452 81 L N 2.198 123.514 121.223 0.154 0.000 2.089 81 L HA -0.252 4.085 4.340 -0.005 0.000 0.213 81 L C 2.509 179.399 176.870 0.034 0.000 1.079 81 L CA 1.855 56.693 54.840 -0.004 0.000 0.758 81 L CB -0.777 41.098 42.059 -0.307 0.000 0.891 81 L HN 0.723 nan 8.230 nan 0.000 0.433 82 R N 0.032 120.630 120.500 0.163 0.000 2.244 82 R HA -0.197 4.140 4.340 -0.005 0.000 0.252 82 R C 0.951 177.311 176.300 0.101 0.000 1.177 82 R CA 1.847 58.060 56.100 0.189 0.000 1.004 82 R CB -0.610 29.809 30.300 0.198 0.000 0.873 82 R HN 0.404 nan 8.270 nan 0.000 0.469 83 D N -0.591 119.873 120.400 0.107 0.000 2.349 83 D HA 0.002 4.639 4.640 -0.005 0.000 0.214 83 D C -0.098 175.963 176.300 -0.398 0.000 1.063 83 D CA 0.566 54.496 54.000 -0.117 0.000 0.847 83 D CB 0.296 41.003 40.800 -0.155 0.000 0.933 83 D HN 0.375 nan 8.370 nan 0.000 0.513 84 Y N 0.240 120.510 120.300 -0.049 0.000 2.713 84 Y HA 0.078 4.626 4.550 -0.004 0.000 0.269 84 Y C 1.877 177.730 175.900 -0.077 0.000 1.106 84 Y CA -0.422 57.643 58.100 -0.059 0.000 1.174 84 Y CB -0.010 38.405 38.460 -0.075 0.000 1.186 84 Y HN -0.137 nan 8.280 nan 0.000 0.555 85 T N -3.778 110.786 114.554 0.016 0.000 2.897 85 T HA -0.166 4.181 4.350 -0.005 0.000 0.271 85 T C 0.826 175.551 174.700 0.042 0.000 1.084 85 T CA 1.631 63.745 62.100 0.023 0.000 1.123 85 T CB -0.041 68.862 68.868 0.059 0.000 0.865 85 T HN 0.165 nan 8.240 nan 0.000 0.496 86 D N 1.926 122.349 120.400 0.037 0.000 2.434 86 D HA 0.431 5.068 4.640 -0.005 0.000 0.232 86 D C 0.911 177.251 176.300 0.067 0.000 1.166 86 D CA 0.489 54.515 54.000 0.043 0.000 0.830 86 D CB -0.044 40.770 40.800 0.024 0.000 0.960 86 D HN 0.746 nan 8.370 nan 0.000 0.497 87 G N 1.020 109.874 108.800 0.090 0.000 2.697 87 G HA2 0.016 3.973 3.960 -0.005 0.000 0.684 87 G HA3 0.016 3.973 3.960 -0.005 0.000 0.684 87 G C -1.061 173.932 174.900 0.154 0.000 1.274 87 G CA -0.887 44.279 45.100 0.110 0.000 0.806 87 G HN 0.102 nan 8.290 nan 0.000 0.644 88 M N 2.085 121.742 119.600 0.094 0.000 2.238 88 M HA 0.636 5.113 4.480 -0.005 0.000 0.278 88 M C -1.249 175.024 176.300 -0.045 0.000 1.040 88 M CA -0.880 54.428 55.300 0.014 0.000 0.969 88 M CB 1.658 34.179 32.600 -0.131 0.000 1.694 88 M HN 0.557 nan 8.290 nan 0.000 0.472 89 K N 4.647 125.016 120.400 -0.052 0.000 2.413 89 K HA 0.628 4.945 4.320 -0.005 0.000 0.257 89 K C -1.916 174.625 176.600 -0.099 0.000 0.946 89 K CA -0.564 55.678 56.287 -0.075 0.000 0.823 89 K CB 1.867 34.350 32.500 -0.029 0.000 1.109 89 K HN 0.604 nan 8.250 nan 0.000 0.427 90 V N 4.532 124.371 119.914 -0.124 0.000 2.370 90 V HA 0.351 4.468 4.120 -0.005 0.000 0.283 90 V C -0.421 175.623 176.094 -0.084 0.000 1.023 90 V CA -0.587 61.641 62.300 -0.121 0.000 0.857 90 V CB 1.220 32.949 31.823 -0.156 0.000 0.985 90 V HN 0.819 nan 8.190 nan 0.000 0.443 91 E N 2.531 122.700 120.200 -0.053 0.000 2.359 91 E HA 0.764 5.111 4.350 -0.005 0.000 0.266 91 E C -0.503 176.096 176.600 -0.002 0.000 0.920 91 E CA -1.123 55.262 56.400 -0.025 0.000 0.788 91 E CB 2.219 31.912 29.700 -0.011 0.000 1.279 91 E HN 0.724 nan 8.360 nan 0.000 0.438 92 A N 1.343 124.174 122.820 0.018 0.000 2.498 92 A HA 0.114 4.431 4.320 -0.005 0.000 0.239 92 A C 0.030 177.665 177.584 0.086 0.000 1.068 92 A CA -0.330 51.736 52.037 0.048 0.000 0.766 92 A CB -0.030 19.005 19.000 0.057 0.000 1.003 92 A HN 0.523 nan 8.150 nan 0.000 0.497 93 L N 2.335 123.628 121.223 0.115 0.000 2.776 93 L HA 0.155 4.492 4.340 -0.005 0.000 0.283 93 L C 1.059 178.099 176.870 0.283 0.000 1.194 93 L CA 1.107 56.070 54.840 0.204 0.000 0.947 93 L CB -0.959 41.248 42.059 0.246 0.000 1.255 93 L HN 0.915 nan 8.230 nan 0.000 0.481 94 A N 4.971 127.910 122.820 0.197 0.000 2.492 94 A HA 0.172 4.489 4.320 -0.005 0.000 0.236 94 A C 1.114 178.734 177.584 0.060 0.000 1.078 94 A CA 0.415 52.528 52.037 0.127 0.000 0.773 94 A CB -0.148 18.912 19.000 0.100 0.000 1.023 94 A HN 0.985 nan 8.150 nan 0.000 0.504 95 N N -1.951 116.720 118.700 -0.048 0.000 2.741 95 N HA -0.159 4.578 4.740 -0.005 0.000 0.251 95 N C -1.039 174.217 175.510 -0.424 0.000 1.112 95 N CA 1.805 54.714 53.050 -0.236 0.000 0.750 95 N CB -1.586 36.799 38.487 -0.170 0.000 1.119 95 N HN 0.486 nan 8.380 nan 0.000 0.561 96 F N -0.383 119.640 119.950 0.123 0.000 2.588 96 F HA 0.477 5.002 4.527 -0.004 0.000 0.310 96 F C -2.014 173.812 175.800 0.044 0.000 1.082 96 F CA -2.159 55.913 58.000 0.120 0.000 0.929 96 F CB 1.369 40.448 39.000 0.131 0.000 1.254 96 F HN -0.324 nan 8.300 nan 0.000 0.455 97 P HA 0.274 nan 4.420 nan 0.000 0.271 97 P C -0.450 176.903 177.300 0.089 0.000 1.226 97 P CA 0.025 63.188 63.100 0.105 0.000 0.765 97 P CB 0.404 32.163 31.700 0.098 0.000 0.835 98 I N 3.612 124.188 120.570 0.010 0.000 2.436 98 I HA -0.003 4.164 4.170 -0.005 0.000 0.289 98 I C 1.520 177.674 176.117 0.061 0.000 1.083 98 I CA 0.106 61.408 61.300 0.004 0.000 1.372 98 I CB 0.673 38.601 38.000 -0.120 0.000 1.408 98 I HN 0.399 nan 8.210 nan 0.000 0.516 99 E N 4.797 125.069 120.200 0.121 0.000 2.075 99 E HA 0.015 4.363 4.350 -0.005 0.000 0.190 99 E C 0.486 177.234 176.600 0.246 0.000 0.969 99 E CA 0.703 57.198 56.400 0.158 0.000 0.815 99 E CB 0.263 30.019 29.700 0.092 0.000 0.776 99 E HN 0.517 nan 8.360 nan 0.000 0.457 100 R N 0.494 121.125 120.500 0.219 0.000 2.633 100 R HA 0.090 4.427 4.340 -0.005 0.000 0.256 100 R C -0.565 175.829 176.300 0.157 0.000 1.131 100 R CA 0.178 56.395 56.100 0.196 0.000 0.994 100 R CB 0.350 30.695 30.300 0.075 0.000 1.261 100 R HN -0.159 nan 8.270 nan 0.000 0.446 101 D N 2.386 122.885 120.400 0.165 0.000 4.056 101 D HA -0.326 4.312 4.640 -0.005 0.000 0.169 101 D C 0.531 176.890 176.300 0.098 0.000 0.744 101 D CA 2.446 56.511 54.000 0.109 0.000 1.006 101 D CB -0.448 40.400 40.800 0.080 0.000 0.448 101 D HN 0.562 nan 8.370 nan 0.000 0.412 102 L N 0.852 122.132 121.223 0.096 0.000 2.791 102 L HA 0.244 4.582 4.340 -0.005 0.000 0.239 102 L C -0.028 176.893 176.870 0.085 0.000 1.203 102 L CA -0.220 54.669 54.840 0.083 0.000 1.002 102 L CB 0.621 42.731 42.059 0.085 0.000 1.295 102 L HN -0.050 nan 8.230 nan 0.000 0.504 103 V N 0.788 120.749 119.914 0.080 0.000 2.417 103 V HA 0.419 4.537 4.120 -0.005 0.000 0.291 103 V C 0.137 176.258 176.094 0.045 0.000 1.024 103 V CA -0.739 61.590 62.300 0.049 0.000 0.861 103 V CB 2.155 34.001 31.823 0.039 0.000 0.985 103 V HN 0.051 nan 8.190 nan 0.000 0.436 104 V N 0.898 120.817 119.914 0.008 0.000 3.019 104 V HA 0.674 4.791 4.120 -0.005 0.000 0.317 104 V C -0.365 175.712 176.094 -0.027 0.000 1.094 104 V CA -0.845 61.472 62.300 0.027 0.000 1.000 104 V CB 2.107 33.980 31.823 0.083 0.000 1.060 104 V HN 0.749 nan 8.190 nan 0.000 0.443 105 D N 3.227 123.648 120.400 0.035 0.000 2.338 105 D HA 0.207 4.844 4.640 -0.005 0.000 0.255 105 D C 0.611 176.886 176.300 -0.041 0.000 1.237 105 D CA -0.235 53.779 54.000 0.023 0.000 0.883 105 D CB 1.186 42.042 40.800 0.093 0.000 1.087 105 D HN 0.539 nan 8.370 nan 0.000 0.485 106 M N 3.006 122.512 119.600 -0.157 0.000 2.505 106 M HA -0.005 4.472 4.480 -0.005 0.000 0.230 106 M C 1.571 177.857 176.300 -0.023 0.000 1.153 106 M CA 0.129 55.268 55.300 -0.267 0.000 0.997 106 M CB -0.757 31.616 32.600 -0.378 0.000 1.606 106 M HN 0.277 nan 8.290 nan 0.000 0.481 107 T N -0.259 114.329 114.554 0.057 0.000 2.665 107 T HA -0.232 4.115 4.350 -0.005 0.000 0.268 107 T C 1.725 176.514 174.700 0.149 0.000 1.035 107 T CA 2.178 64.335 62.100 0.094 0.000 1.151 107 T CB -0.388 68.541 68.868 0.102 0.000 0.862 107 T HN 0.482 nan 8.240 nan 0.000 0.438 108 H N 0.316 119.484 119.070 0.164 0.000 2.319 108 H HA -0.074 4.479 4.556 -0.005 0.000 0.299 108 H C 1.907 177.295 175.328 0.100 0.000 1.092 108 H CA 1.763 57.920 56.048 0.182 0.000 1.302 108 H CB -0.690 29.271 29.762 0.332 0.000 1.373 108 H HN 0.375 nan 8.280 nan 0.000 0.497 109 F N 0.805 120.688 119.950 -0.112 0.000 2.025 109 F HA -0.283 4.240 4.527 -0.005 0.000 0.297 109 F C 2.276 177.897 175.800 -0.299 0.000 1.132 109 F CA 2.002 59.775 58.000 -0.379 0.000 1.191 109 F CB -0.473 38.260 39.000 -0.446 0.000 0.963 109 F HN 0.168 nan 8.300 nan 0.000 0.481 110 I N 0.658 121.284 120.570 0.093 0.000 2.145 110 I HA -0.339 3.828 4.170 -0.005 0.000 0.244 110 I C 2.299 178.358 176.117 -0.096 0.000 1.075 110 I CA 2.060 63.374 61.300 0.023 0.000 1.332 110 I CB -1.597 36.428 38.000 0.042 0.000 1.033 110 I HN 0.392 nan 8.210 nan 0.000 0.410 111 E N 0.439 120.580 120.200 -0.099 0.000 2.077 111 E HA -0.156 4.191 4.350 -0.005 0.000 0.193 111 E C 2.372 178.860 176.600 -0.187 0.000 0.989 111 E CA 1.465 57.805 56.400 -0.100 0.000 0.800 111 E CB -0.126 29.550 29.700 -0.040 0.000 0.746 111 E HN 0.343 nan 8.360 nan 0.000 0.452 112 S N 1.156 116.645 115.700 -0.350 0.000 2.353 112 S HA -0.151 4.316 4.470 -0.005 0.000 0.222 112 S C 1.980 176.381 174.600 -0.332 0.000 1.035 112 S CA 0.822 58.782 58.200 -0.399 0.000 1.025 112 S CB -0.284 62.545 63.200 -0.619 0.000 0.902 112 S HN 0.235 nan 8.310 nan 0.000 0.440 113 L N 1.323 122.303 121.223 -0.405 0.000 2.079 113 L HA -0.174 4.163 4.340 -0.005 0.000 0.210 113 L C 2.310 179.077 176.870 -0.171 0.000 1.081 113 L CA 1.540 56.193 54.840 -0.312 0.000 0.752 113 L CB -0.299 41.571 42.059 -0.314 0.000 0.896 113 L HN 0.384 nan 8.230 nan 0.000 0.433 114 E N -0.318 119.802 120.200 -0.133 0.000 2.072 114 E HA -0.183 4.164 4.350 -0.005 0.000 0.190 114 E C 2.178 178.732 176.600 -0.078 0.000 0.982 114 E CA 0.915 57.273 56.400 -0.070 0.000 0.803 114 E CB -0.200 29.476 29.700 -0.039 0.000 0.755 114 E HN 0.626 nan 8.360 nan 0.000 0.453 115 A N 1.737 124.498 122.820 -0.097 0.000 2.084 115 A HA -0.180 4.138 4.320 -0.005 0.000 0.221 115 A C 2.088 179.606 177.584 -0.110 0.000 1.161 115 A CA 1.264 53.250 52.037 -0.085 0.000 0.653 115 A CB -0.719 18.233 19.000 -0.078 0.000 0.802 115 A HN 0.342 nan 8.150 nan 0.000 0.457 116 I N -4.885 115.598 120.570 -0.145 0.000 3.810 116 I HA 0.226 4.393 4.170 -0.005 0.000 0.322 116 I C -0.143 175.811 176.117 -0.272 0.000 1.288 116 I CA -0.703 60.495 61.300 -0.170 0.000 1.143 116 I CB -0.219 37.691 38.000 -0.151 0.000 1.012 116 I HN -0.017 nan 8.210 nan 0.000 0.423 117 K N 0.713 120.920 120.400 -0.322 0.000 3.653 117 K HA -0.126 4.191 4.320 -0.005 0.000 0.275 117 K C -2.000 174.028 176.600 -0.953 0.000 0.962 117 K CA 0.491 56.347 56.287 -0.718 0.000 0.773 117 K CB -1.723 30.320 32.500 -0.762 0.000 1.463 117 K HN 0.406 nan 8.250 nan 0.000 0.450 118 P HA 0.005 nan 4.420 nan 0.000 0.232 118 P C -0.937 175.766 177.300 -0.995 0.000 1.738 118 P CA 0.240 62.968 63.100 -0.620 0.000 0.948 118 P CB -0.770 30.865 31.700 -0.108 0.000 1.943 119 Y N -1.662 117.935 120.300 -1.172 0.000 2.581 119 Y HA 0.413 4.961 4.550 -0.004 0.000 0.337 119 Y C -0.056 175.509 175.900 -0.558 0.000 1.108 119 Y CA -2.120 55.476 58.100 -0.841 0.000 1.033 119 Y CB 0.473 38.730 38.460 -0.339 0.000 1.318 119 Y HN -0.277 nan 8.280 nan 0.000 0.459 120 I N 3.959 124.552 120.570 0.037 0.000 2.828 120 I HA -0.028 4.139 4.170 -0.005 0.000 0.292 120 I C 0.006 176.204 176.117 0.136 0.000 1.206 120 I CA 0.708 62.077 61.300 0.115 0.000 1.420 120 I CB -0.542 37.541 38.000 0.138 0.000 1.368 120 I HN 0.586 nan 8.210 nan 0.000 0.556 121 I N 4.465 125.085 120.570 0.084 0.000 2.465 121 I HA 0.388 4.555 4.170 -0.005 0.000 0.291 121 I C 0.893 177.083 176.117 0.123 0.000 1.014 121 I CA -0.421 60.944 61.300 0.108 0.000 1.093 121 I CB 1.898 39.923 38.000 0.043 0.000 1.267 121 I HN 0.772 nan 8.210 nan 0.000 0.431 122 G N 3.836 112.705 108.800 0.115 0.000 2.148 122 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.254 122 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.254 122 G C 0.030 175.013 174.900 0.139 0.000 0.981 122 G CA -0.222 44.946 45.100 0.112 0.000 0.670 122 G HN 0.635 nan 8.290 nan 0.000 0.528 123 N N 0.625 119.428 118.700 0.171 0.000 2.437 123 N HA 0.427 5.165 4.740 -0.005 0.000 0.259 123 N C 1.540 177.094 175.510 0.074 0.000 0.983 123 N CA 0.384 53.535 53.050 0.167 0.000 0.937 123 N CB 1.377 39.986 38.487 0.204 0.000 1.122 123 N HN 0.316 nan 8.380 nan 0.000 0.499 124 S N 2.898 118.619 115.700 0.035 0.000 2.522 124 S HA 0.010 4.477 4.470 -0.005 0.000 0.227 124 S C 0.993 175.606 174.600 0.021 0.000 0.986 124 S CA -0.029 58.181 58.200 0.018 0.000 0.929 124 S CB 0.145 63.343 63.200 -0.002 0.000 0.769 124 S HN 0.581 nan 8.310 nan 0.000 0.529 125 R N 2.493 123.012 120.500 0.032 0.000 2.566 125 R HA 0.069 4.406 4.340 -0.005 0.000 0.273 125 R C -0.075 176.239 176.300 0.024 0.000 0.981 125 R CA 1.138 57.256 56.100 0.029 0.000 1.091 125 R CB 0.110 30.434 30.300 0.040 0.000 0.924 125 R HN 0.536 nan 8.270 nan 0.000 0.411 126 T N 0.486 115.051 114.554 0.017 0.000 2.912 126 T HA 0.469 4.816 4.350 -0.005 0.000 0.288 126 T C 1.250 175.957 174.700 0.013 0.000 1.030 126 T CA -0.428 61.679 62.100 0.013 0.000 1.020 126 T CB 1.921 70.793 68.868 0.007 0.000 1.056 126 T HN 0.595 nan 8.240 nan 0.000 0.480 127 A N 2.210 125.036 122.820 0.011 0.000 1.909 127 A HA -0.268 4.049 4.320 -0.005 0.000 0.221 127 A C 1.984 179.573 177.584 0.010 0.000 1.223 127 A CA 2.489 54.532 52.037 0.010 0.000 0.658 127 A CB -1.358 17.646 19.000 0.007 0.000 0.831 127 A HN 1.020 nan 8.150 nan 0.000 0.462 128 D N -0.411 119.993 120.400 0.007 0.000 2.265 128 D HA -0.227 4.411 4.640 -0.005 0.000 0.208 128 D C 1.557 177.861 176.300 0.008 0.000 0.977 128 D CA 1.462 55.466 54.000 0.006 0.000 0.871 128 D CB -0.587 40.216 40.800 0.005 0.000 0.925 128 D HN 0.772 nan 8.370 nan 0.000 0.485 129 Q N 0.638 120.444 119.800 0.010 0.000 2.444 129 Q HA 0.295 4.632 4.340 -0.005 0.000 0.206 129 Q C 1.108 177.115 176.000 0.013 0.000 0.948 129 Q CA 0.374 56.184 55.803 0.011 0.000 0.946 129 Q CB 0.613 29.358 28.738 0.012 0.000 1.027 129 Q HN 0.394 nan 8.270 nan 0.000 0.513 130 G N 1.249 110.057 108.800 0.013 0.000 2.631 130 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.504 130 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.504 130 G C -0.136 174.775 174.900 0.019 0.000 1.306 130 G CA -0.497 44.611 45.100 0.014 0.000 0.897 130 G HN 0.232 nan 8.290 nan 0.000 0.520 131 T N -0.756 113.810 114.554 0.020 0.000 2.899 131 T HA 0.558 4.905 4.350 -0.005 0.000 0.284 131 T C 0.824 175.541 174.700 0.028 0.000 1.004 131 T CA -0.064 62.051 62.100 0.025 0.000 1.043 131 T CB 0.925 69.807 68.868 0.024 0.000 1.013 131 T HN 0.762 nan 8.240 nan 0.000 0.518 132 N N 0.673 119.394 118.700 0.035 0.000 2.297 132 N HA 0.107 4.844 4.740 -0.005 0.000 0.232 132 N C -0.294 175.237 175.510 0.034 0.000 1.311 132 N CA -0.193 52.881 53.050 0.039 0.000 0.897 132 N CB 0.342 38.856 38.487 0.045 0.000 1.137 132 N HN 0.516 nan 8.380 nan 0.000 0.449 133 I N 1.236 121.826 120.570 0.034 0.000 2.330 133 I HA 0.177 4.345 4.170 -0.005 0.000 0.289 133 I C 0.165 176.300 176.117 0.031 0.000 1.001 133 I CA -0.043 61.274 61.300 0.028 0.000 1.193 133 I CB 0.936 38.950 38.000 0.024 0.000 1.345 133 I HN 0.472 nan 8.210 nan 0.000 0.461 134 Q N 5.254 125.072 119.800 0.029 0.000 2.285 134 Q HA 0.421 4.759 4.340 -0.005 0.000 0.269 134 Q C -0.505 175.504 176.000 0.015 0.000 1.030 134 Q CA -0.561 55.263 55.803 0.035 0.000 0.788 134 Q CB 2.217 30.992 28.738 0.061 0.000 1.266 134 Q HN 0.802 nan 8.270 nan 0.000 0.438 135 T N 0.674 115.232 114.554 0.007 0.000 2.816 135 T HA 0.381 4.729 4.350 -0.005 0.000 0.282 135 T C -1.960 172.717 174.700 -0.037 0.000 0.993 135 T CA -1.403 60.689 62.100 -0.013 0.000 0.994 135 T CB 0.866 69.728 68.868 -0.010 0.000 1.025 135 T HN 0.414 nan 8.240 nan 0.000 0.529 136 P HA 0.010 nan 4.420 nan 0.000 0.217 136 P C 1.703 178.947 177.300 -0.094 0.000 1.150 136 P CA 1.404 64.448 63.100 -0.094 0.000 0.832 136 P CB -0.340 31.307 31.700 -0.089 0.000 0.787 137 A N -0.386 122.399 122.820 -0.060 0.000 1.940 137 A HA -0.290 4.027 4.320 -0.005 0.000 0.219 137 A C 2.227 179.787 177.584 -0.040 0.000 1.176 137 A CA 1.784 53.793 52.037 -0.047 0.000 0.631 137 A CB -1.269 17.716 19.000 -0.026 0.000 0.814 137 A HN 0.223 nan 8.150 nan 0.000 0.446 138 Q N -1.686 118.100 119.800 -0.025 0.000 2.096 138 Q HA -0.004 4.333 4.340 -0.005 0.000 0.197 138 Q C 2.176 178.171 176.000 -0.009 0.000 0.964 138 Q CA 1.331 57.140 55.803 0.009 0.000 0.838 138 Q CB -0.169 28.594 28.738 0.040 0.000 0.906 138 Q HN 0.777 nan 8.270 nan 0.000 0.444 139 M N 0.101 119.643 119.600 -0.096 0.000 2.175 139 M HA -0.115 4.363 4.480 -0.005 0.000 0.264 139 M C 1.975 177.991 176.300 -0.474 0.000 1.063 139 M CA 1.380 56.475 55.300 -0.342 0.000 1.119 139 M CB -0.034 32.389 32.600 -0.296 0.000 1.377 139 M HN 0.230 nan 8.290 nan 0.000 0.415 140 A N 0.135 122.801 122.820 -0.257 0.000 2.076 140 A HA -0.236 4.081 4.320 -0.005 0.000 0.220 140 A C 1.947 179.433 177.584 -0.163 0.000 1.160 140 A CA 1.977 53.894 52.037 -0.200 0.000 0.653 140 A CB -0.625 18.297 19.000 -0.129 0.000 0.801 140 A HN 0.501 nan 8.150 nan 0.000 0.455 141 K N -1.088 119.246 120.400 -0.109 0.000 2.147 141 K HA -0.163 4.154 4.320 -0.005 0.000 0.205 141 K C 1.248 177.906 176.600 0.097 0.000 1.049 141 K CA 2.037 58.335 56.287 0.018 0.000 0.936 141 K CB -0.308 32.247 32.500 0.091 0.000 0.722 141 K HN 0.845 nan 8.250 nan 0.000 0.446 142 Y N -5.201 115.110 120.300 0.019 0.000 2.476 142 Y HA 0.305 4.852 4.550 -0.005 0.000 0.261 142 Y C 1.759 177.657 175.900 -0.004 0.000 1.077 142 Y CA -0.451 57.690 58.100 0.068 0.000 1.240 142 Y CB -0.619 37.842 38.460 0.002 0.000 1.317 142 Y HN 0.043 nan 8.280 nan 0.000 0.540 143 H N 1.862 120.540 119.070 -0.653 0.000 2.255 143 H HA -0.320 4.233 4.556 -0.005 0.000 0.290 143 H C 1.991 177.177 175.328 -0.237 0.000 1.087 143 H CA 2.806 58.576 56.048 -0.464 0.000 1.213 143 H CB -0.153 29.358 29.762 -0.418 0.000 1.349 143 H HN 0.624 nan 8.280 nan 0.000 0.487 144 Q N -0.121 119.439 119.800 -0.400 0.000 2.133 144 Q HA -0.204 4.133 4.340 -0.005 0.000 0.208 144 Q C 1.952 177.763 176.000 -0.315 0.000 0.991 144 Q CA 2.221 57.761 55.803 -0.439 0.000 0.867 144 Q CB -0.247 28.165 28.738 -0.543 0.000 0.911 144 Q HN 0.429 nan 8.270 nan 0.000 0.417 145 F N 0.267 120.196 119.950 -0.035 0.000 2.771 145 F HA 0.013 4.538 4.527 -0.005 0.000 0.299 145 F C 2.206 177.996 175.800 -0.017 0.000 1.177 145 F CA 0.869 58.870 58.000 0.001 0.000 1.450 145 F CB -0.170 38.862 39.000 0.054 0.000 1.114 145 F HN 0.157 nan 8.300 nan 0.000 0.587 146 S N -1.419 114.325 115.700 0.073 0.000 2.548 146 S HA 0.162 4.629 4.470 -0.005 0.000 0.215 146 S C 1.977 176.567 174.600 -0.016 0.000 0.976 146 S CA 0.323 58.545 58.200 0.036 0.000 0.908 146 S CB -0.342 62.896 63.200 0.064 0.000 0.781 146 S HN 0.266 nan 8.310 nan 0.000 0.519 147 G N 0.707 109.475 108.800 -0.053 0.000 3.210 147 G HA2 0.118 4.075 3.960 -0.005 0.000 0.220 147 G HA3 0.118 4.075 3.960 -0.005 0.000 0.220 147 G C 0.291 175.198 174.900 0.011 0.000 1.200 147 G CA -0.313 44.761 45.100 -0.043 0.000 0.834 147 G HN 0.567 nan 8.290 nan 0.000 0.524 148 C N 1.783 121.110 119.300 0.044 0.000 2.627 148 C HA 0.350 4.807 4.460 -0.005 0.000 0.404 148 C C 1.886 176.910 174.990 0.058 0.000 1.340 148 C CA -0.890 58.168 59.018 0.066 0.000 1.758 148 C CB -1.071 26.729 27.740 0.100 0.000 2.501 148 C HN 0.552 nan 8.230 nan 0.000 0.588 149 I N 2.630 123.224 120.570 0.039 0.000 3.810 149 I HA 0.259 4.426 4.170 -0.005 0.000 0.322 149 I C 0.489 176.607 176.117 0.002 0.000 1.288 149 I CA -0.013 61.297 61.300 0.017 0.000 1.143 149 I CB -0.700 37.298 38.000 -0.002 0.000 1.012 149 I HN 0.690 nan 8.210 nan 0.000 0.423 150 N N 1.347 120.080 118.700 0.055 0.000 2.727 150 N HA -0.216 4.521 4.740 -0.005 0.000 0.249 150 N C 1.233 176.586 175.510 -0.261 0.000 1.048 150 N CA 1.192 54.271 53.050 0.049 0.000 0.714 150 N CB -2.041 36.505 38.487 0.099 0.000 0.959 150 N HN 0.882 nan 8.380 nan 0.000 0.544 151 C N -3.225 115.981 119.300 -0.157 0.000 2.450 151 C HA 0.393 4.850 4.460 -0.005 0.000 0.279 151 C C 2.061 176.870 174.990 -0.302 0.000 1.335 151 C CA 0.887 59.782 59.018 -0.206 0.000 1.749 151 C CB -0.740 26.945 27.740 -0.091 0.000 1.963 151 C HN 0.989 nan 8.230 nan 0.000 0.501 152 G N 0.880 109.553 108.800 -0.211 0.000 2.157 152 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.248 152 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.248 152 G C 0.596 175.616 174.900 0.200 0.000 0.979 152 G CA 0.452 45.495 45.100 -0.094 0.000 0.650 152 G HN 0.580 nan 8.290 nan 0.000 0.529 153 L N 0.518 121.810 121.223 0.115 0.000 2.131 153 L HA -0.153 4.185 4.340 -0.005 0.000 0.210 153 L C 3.361 180.329 176.870 0.163 0.000 1.092 153 L CA 2.114 57.026 54.840 0.120 0.000 0.759 153 L CB -0.997 41.078 42.059 0.027 0.000 0.903 153 L HN 0.756 nan 8.230 nan 0.000 0.435 154 C N -2.083 117.331 119.300 0.189 0.000 2.422 154 C HA -0.179 4.278 4.460 -0.005 0.000 0.279 154 C C 2.506 177.586 174.990 0.151 0.000 1.305 154 C CA -0.108 58.984 59.018 0.124 0.000 1.757 154 C CB -1.573 26.211 27.740 0.073 0.000 1.962 154 C HN 0.407 nan 8.230 nan 0.000 0.499 155 Y N 2.087 122.457 120.300 0.116 0.000 2.373 155 Y HA 0.153 4.701 4.550 -0.004 0.000 0.293 155 Y C 2.780 178.774 175.900 0.158 0.000 1.129 155 Y CA 1.229 59.355 58.100 0.044 0.000 1.226 155 Y CB -0.719 37.725 38.460 -0.027 0.000 1.000 155 Y HN 0.378 nan 8.280 nan 0.000 0.549 156 A N -0.822 122.201 122.820 0.339 0.000 2.169 156 A HA 0.264 4.581 4.320 -0.005 0.000 0.212 156 A C 2.196 179.919 177.584 0.233 0.000 1.153 156 A CA 1.034 53.221 52.037 0.250 0.000 0.756 156 A CB -0.635 18.518 19.000 0.254 0.000 0.813 156 A HN 0.317 nan 8.150 nan 0.000 0.471 157 A N -1.474 121.479 122.820 0.222 0.000 1.997 157 A HA 0.150 4.467 4.320 -0.005 0.000 0.212 157 A C 1.241 179.038 177.584 0.356 0.000 1.178 157 A CA 0.627 52.845 52.037 0.301 0.000 0.698 157 A CB -0.815 18.183 19.000 -0.003 0.000 0.842 157 A HN 0.586 nan 8.150 nan 0.000 0.458 158 C N 2.666 122.112 119.300 0.243 0.000 2.627 158 C HA 0.359 4.817 4.460 -0.005 0.000 0.404 158 C C -0.413 174.710 174.990 0.222 0.000 1.340 158 C CA -1.079 58.078 59.018 0.232 0.000 1.758 158 C CB 0.402 28.267 27.740 0.207 0.000 2.501 158 C HN 0.464 nan 8.230 nan 0.000 0.588 159 P HA -0.099 nan 4.420 nan 0.000 0.224 159 P C 1.146 178.484 177.300 0.063 0.000 1.157 159 P CA 1.323 64.473 63.100 0.085 0.000 0.799 159 P CB 0.108 31.833 31.700 0.042 0.000 0.809 160 Q N -0.811 119.027 119.800 0.062 0.000 2.124 160 Q HA -0.129 4.208 4.340 -0.005 0.000 0.202 160 Q C 2.011 178.071 176.000 0.101 0.000 0.977 160 Q CA 1.076 56.866 55.803 -0.021 0.000 0.850 160 Q CB -1.205 27.407 28.738 -0.210 0.000 0.901 160 Q HN 0.298 nan 8.270 nan 0.000 0.429 161 F N 0.820 120.859 119.950 0.149 0.000 2.206 161 F HA 0.041 4.565 4.527 -0.005 0.000 0.298 161 F C 2.027 177.868 175.800 0.070 0.000 1.090 161 F CA 1.467 59.610 58.000 0.240 0.000 1.323 161 F CB -0.557 38.571 39.000 0.212 0.000 1.028 161 F HN 0.072 nan 8.300 nan 0.000 0.492 162 G N 0.412 109.152 108.800 -0.099 0.000 2.471 162 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.219 162 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.219 162 G C 1.693 176.474 174.900 -0.198 0.000 1.125 162 G CA 0.910 45.866 45.100 -0.241 0.000 0.775 162 G HN 0.443 nan 8.290 nan 0.000 0.548 163 L N -0.561 120.592 121.223 -0.116 0.000 2.298 163 L HA 0.199 4.536 4.340 -0.005 0.000 0.209 163 L C 0.809 177.621 176.870 -0.096 0.000 1.084 163 L CA 0.285 55.070 54.840 -0.092 0.000 0.816 163 L CB 0.180 42.204 42.059 -0.059 0.000 0.967 163 L HN 0.140 nan 8.230 nan 0.000 0.460 164 N N -0.073 118.579 118.700 -0.080 0.000 2.804 164 N HA 0.196 4.933 4.740 -0.005 0.000 0.251 164 N C -2.211 173.295 175.510 -0.008 0.000 1.250 164 N CA -1.980 51.054 53.050 -0.027 0.000 0.820 164 N CB 1.171 39.670 38.487 0.020 0.000 1.156 164 N HN -0.202 nan 8.380 nan 0.000 0.512 165 P HA -0.060 nan 4.420 nan 0.000 0.229 165 P C 0.589 177.827 177.300 -0.103 0.000 1.150 165 P CA 0.904 63.803 63.100 -0.336 0.000 0.765 165 P CB 0.426 31.908 31.700 -0.364 0.000 0.783 166 E N -1.841 118.406 120.200 0.078 0.000 2.474 166 E HA 0.028 4.375 4.350 -0.005 0.000 0.194 166 E C 0.410 177.251 176.600 0.403 0.000 1.041 166 E CA -0.240 56.272 56.400 0.186 0.000 0.874 166 E CB -0.299 29.484 29.700 0.139 0.000 0.914 166 E HN 0.220 nan 8.360 nan 0.000 0.498 167 F N 2.698 122.816 119.950 0.281 0.000 2.590 167 F HA -0.071 4.453 4.527 -0.004 0.000 0.389 167 F C 1.596 177.612 175.800 0.360 0.000 1.049 167 F CA -0.628 57.535 58.000 0.272 0.000 1.199 167 F CB 0.252 39.417 39.000 0.275 0.000 1.058 167 F HN -0.094 nan 8.300 nan 0.000 0.556 168 I N 3.398 124.006 120.570 0.063 0.000 2.567 168 I HA 0.169 4.336 4.170 -0.005 0.000 0.257 168 I C 1.045 176.872 176.117 -0.484 0.000 1.184 168 I CA 0.735 61.942 61.300 -0.156 0.000 1.451 168 I CB -1.226 36.688 38.000 -0.143 0.000 1.089 168 I HN 0.829 nan 8.210 nan 0.000 0.441 169 G N 1.370 109.348 108.800 -1.370 0.000 2.663 169 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.686 169 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.686 169 G C -2.161 172.100 174.900 -1.065 0.000 1.246 169 G CA -0.321 43.825 45.100 -1.590 0.000 0.795 169 G HN 0.067 nan 8.290 nan 0.000 0.627 170 P HA -0.115 nan 4.420 nan 0.000 0.213 170 P C 2.204 179.354 177.300 -0.250 0.000 1.170 170 P CA 2.918 65.751 63.100 -0.444 0.000 0.898 170 P CB -0.203 31.294 31.700 -0.339 0.000 0.787 171 A N 0.834 123.616 122.820 -0.064 0.000 1.873 171 A HA -0.213 4.104 4.320 -0.005 0.000 0.218 171 A C 2.582 180.110 177.584 -0.094 0.000 1.193 171 A CA 3.102 55.170 52.037 0.052 0.000 0.629 171 A CB -1.775 17.393 19.000 0.279 0.000 0.826 171 A HN 0.254 nan 8.150 nan 0.000 0.447 172 A N -0.060 122.646 122.820 -0.190 0.000 1.884 172 A HA -0.208 4.109 4.320 -0.005 0.000 0.219 172 A C 2.161 179.632 177.584 -0.189 0.000 1.197 172 A CA 1.903 53.791 52.037 -0.248 0.000 0.637 172 A CB -0.822 17.993 19.000 -0.308 0.000 0.827 172 A HN 0.563 nan 8.150 nan 0.000 0.450 173 I N -0.739 119.698 120.570 -0.221 0.000 2.208 173 I HA -0.241 3.927 4.170 -0.005 0.000 0.245 173 I C 2.614 178.629 176.117 -0.170 0.000 1.097 173 I CA 1.810 62.991 61.300 -0.198 0.000 1.363 173 I CB -0.876 36.982 38.000 -0.237 0.000 1.051 173 I HN 0.285 nan 8.210 nan 0.000 0.413 174 T N 1.302 115.752 114.554 -0.174 0.000 2.708 174 T HA -0.181 4.166 4.350 -0.005 0.000 0.266 174 T C 1.903 176.562 174.700 -0.067 0.000 1.037 174 T CA 1.272 63.270 62.100 -0.171 0.000 1.146 174 T CB -0.357 68.452 68.868 -0.097 0.000 0.865 174 T HN 0.128 nan 8.240 nan 0.000 0.435 175 L N 1.341 122.546 121.223 -0.030 0.000 2.013 175 L HA -0.087 4.250 4.340 -0.005 0.000 0.212 175 L C 2.669 179.581 176.870 0.071 0.000 1.073 175 L CA 2.027 56.888 54.840 0.035 0.000 0.753 175 L CB -1.111 40.966 42.059 0.031 0.000 0.890 175 L HN 0.260 nan 8.230 nan 0.000 0.432 176 A N -1.650 121.174 122.820 0.007 0.000 1.883 176 A HA -0.331 3.986 4.320 -0.005 0.000 0.217 176 A C 2.301 179.901 177.584 0.027 0.000 1.186 176 A CA 1.974 54.014 52.037 0.006 0.000 0.624 176 A CB -1.058 17.907 19.000 -0.059 0.000 0.822 176 A HN 0.673 nan 8.150 nan 0.000 0.444 177 H N -0.182 118.804 119.070 -0.140 0.000 2.352 177 H HA -0.119 4.435 4.556 -0.005 0.000 0.299 177 H C 2.207 177.469 175.328 -0.110 0.000 1.097 177 H CA 1.904 57.844 56.048 -0.180 0.000 1.311 177 H CB -0.157 29.386 29.762 -0.365 0.000 1.377 177 H HN 0.384 nan 8.280 nan 0.000 0.504 178 R N -0.282 120.160 120.500 -0.096 0.000 2.103 178 R HA -0.200 4.137 4.340 -0.005 0.000 0.242 178 R C 1.455 177.543 176.300 -0.353 0.000 1.142 178 R CA 1.929 57.956 56.100 -0.120 0.000 0.960 178 R CB -0.742 29.504 30.300 -0.090 0.000 0.858 178 R HN 0.444 nan 8.270 nan 0.000 0.439 179 Y N 0.756 120.941 120.300 -0.190 0.000 2.314 179 Y HA 0.002 4.549 4.550 -0.004 0.000 0.294 179 Y C 2.307 178.071 175.900 -0.227 0.000 1.119 179 Y CA 1.115 59.074 58.100 -0.235 0.000 1.179 179 Y CB -0.263 38.081 38.460 -0.194 0.000 1.025 179 Y HN 0.147 nan 8.280 nan 0.000 0.541 180 N N 0.293 118.962 118.700 -0.052 0.000 2.069 180 N HA -0.164 4.573 4.740 -0.005 0.000 0.191 180 N C 1.378 176.809 175.510 -0.131 0.000 1.031 180 N CA 1.469 54.470 53.050 -0.081 0.000 0.852 180 N CB -0.287 38.165 38.487 -0.060 0.000 1.018 180 N HN 0.358 nan 8.380 nan 0.000 0.423 181 E N 0.631 120.708 120.200 -0.205 0.000 2.511 181 E HA -0.055 4.293 4.350 -0.005 0.000 0.196 181 E C -0.184 176.375 176.600 -0.069 0.000 1.066 181 E CA 0.135 56.455 56.400 -0.133 0.000 0.871 181 E CB -0.224 29.384 29.700 -0.154 0.000 0.863 181 E HN 0.303 nan 8.360 nan 0.000 0.520 182 D N 1.216 121.459 120.400 -0.263 0.000 2.336 182 D HA -0.012 4.626 4.640 -0.005 0.000 0.249 182 D C 1.024 177.215 176.300 -0.181 0.000 1.213 182 D CA -0.021 53.744 54.000 -0.391 0.000 0.870 182 D CB 0.861 41.219 40.800 -0.736 0.000 1.076 182 D HN -0.102 nan 8.370 nan 0.000 0.483 183 S N 3.655 119.321 115.700 -0.055 0.000 2.571 183 S HA -0.146 4.321 4.470 -0.005 0.000 0.245 183 S C 1.385 175.901 174.600 -0.140 0.000 0.976 183 S CA 0.633 58.795 58.200 -0.064 0.000 0.954 183 S CB -0.036 63.173 63.200 0.014 0.000 0.756 183 S HN 0.518 nan 8.310 nan 0.000 0.535 184 R N 0.538 120.938 120.500 -0.167 0.000 2.308 184 R HA 0.267 4.604 4.340 -0.005 0.000 0.202 184 R C 0.298 176.426 176.300 -0.286 0.000 0.898 184 R CA 0.198 56.203 56.100 -0.158 0.000 1.046 184 R CB 0.209 30.478 30.300 -0.051 0.000 1.026 184 R HN 0.522 nan 8.270 nan 0.000 0.512 185 D N -0.091 120.109 120.400 -0.332 0.000 2.193 185 D HA 0.070 4.707 4.640 -0.005 0.000 0.249 185 D C -0.728 175.291 176.300 -0.469 0.000 1.034 185 D CA -0.275 53.570 54.000 -0.259 0.000 0.902 185 D CB 0.991 41.748 40.800 -0.072 0.000 1.182 185 D HN 0.177 nan 8.370 nan 0.000 0.436 186 H N 0.891 119.967 119.070 0.011 0.000 2.716 186 H HA 0.385 4.938 4.556 -0.005 0.000 0.230 186 H C 0.345 175.670 175.328 -0.005 0.000 1.401 186 H CA -0.492 55.559 56.048 0.004 0.000 1.168 186 H CB 1.325 31.092 29.762 0.009 0.000 1.935 186 H HN 0.412 nan 8.280 nan 0.000 0.538 187 G N 0.484 109.311 108.800 0.044 0.000 4.683 187 G HA2 -0.007 3.950 3.960 -0.005 0.000 0.273 187 G HA3 -0.007 3.950 3.960 -0.005 0.000 0.273 187 G C 0.972 175.854 174.900 -0.030 0.000 1.065 187 G CA -0.396 44.706 45.100 0.003 0.000 0.837 187 G HN 0.269 nan 8.290 nan 0.000 0.526 188 K N 1.467 121.863 120.400 -0.007 0.000 2.097 188 K HA -0.089 4.228 4.320 -0.005 0.000 0.205 188 K C 2.439 179.034 176.600 -0.010 0.000 1.050 188 K CA 1.494 57.774 56.287 -0.012 0.000 0.938 188 K CB -0.003 32.500 32.500 0.005 0.000 0.718 188 K HN 0.394 nan 8.250 nan 0.000 0.442 189 K N -0.108 120.293 120.400 0.001 0.000 2.283 189 K HA -0.092 4.225 4.320 -0.005 0.000 0.202 189 K C 1.152 177.745 176.600 -0.011 0.000 1.048 189 K CA 1.040 57.328 56.287 0.003 0.000 0.948 189 K CB 0.064 32.570 32.500 0.010 0.000 0.742 189 K HN 0.095 nan 8.250 nan 0.000 0.458 190 E N 1.314 121.497 120.200 -0.028 0.000 2.347 190 E HA -0.066 4.281 4.350 -0.005 0.000 0.196 190 E C 1.729 178.288 176.600 -0.067 0.000 1.008 190 E CA 0.708 57.081 56.400 -0.046 0.000 0.852 190 E CB 0.089 29.749 29.700 -0.066 0.000 0.783 190 E HN 0.485 nan 8.360 nan 0.000 0.505 191 R N -0.518 119.941 120.500 -0.067 0.000 2.195 191 R HA 0.212 4.550 4.340 -0.005 0.000 0.197 191 R C 2.132 178.410 176.300 -0.037 0.000 0.990 191 R CA -0.046 56.010 56.100 -0.074 0.000 1.048 191 R CB -0.079 30.166 30.300 -0.091 0.000 0.997 191 R HN 0.057 nan 8.270 nan 0.000 0.502 192 M N 1.505 121.097 119.600 -0.014 0.000 2.108 192 M HA -0.148 4.330 4.480 -0.005 0.000 0.257 192 M C 2.461 178.777 176.300 0.027 0.000 1.071 192 M CA 1.842 57.150 55.300 0.013 0.000 1.093 192 M CB -1.262 31.356 32.600 0.030 0.000 1.345 192 M HN 0.182 nan 8.290 nan 0.000 0.403 193 A N 0.042 122.874 122.820 0.020 0.000 1.884 193 A HA -0.247 4.070 4.320 -0.005 0.000 0.219 193 A C 2.171 179.780 177.584 0.043 0.000 1.197 193 A CA 1.866 53.923 52.037 0.035 0.000 0.637 193 A CB -0.759 18.253 19.000 0.021 0.000 0.827 193 A HN 0.547 nan 8.150 nan 0.000 0.450 194 Q N -0.547 119.263 119.800 0.016 0.000 2.084 194 Q HA -0.083 4.254 4.340 -0.005 0.000 0.202 194 Q C 2.203 178.215 176.000 0.019 0.000 0.978 194 Q CA 1.366 57.178 55.803 0.014 0.000 0.844 194 Q CB -0.427 28.297 28.738 -0.022 0.000 0.898 194 Q HN 0.760 nan 8.270 nan 0.000 0.426 195 L N 0.872 122.093 121.223 -0.004 0.000 2.217 195 L HA -0.123 4.214 4.340 -0.005 0.000 0.211 195 L C 1.645 178.517 176.870 0.004 0.000 1.107 195 L CA 0.589 55.407 54.840 -0.037 0.000 0.783 195 L CB -0.327 41.690 42.059 -0.069 0.000 0.919 195 L HN 0.156 nan 8.230 nan 0.000 0.442 196 N N -0.609 118.152 118.700 0.102 0.000 2.446 196 N HA -0.046 4.691 4.740 -0.005 0.000 0.179 196 N C 1.062 176.756 175.510 0.307 0.000 1.054 196 N CA 0.230 53.431 53.050 0.253 0.000 0.905 196 N CB 0.020 38.643 38.487 0.227 0.000 0.973 196 N HN 0.138 nan 8.380 nan 0.000 0.448 197 S N 0.429 116.249 115.700 0.200 0.000 2.587 197 S HA -0.064 4.403 4.470 -0.005 0.000 0.260 197 S C 1.343 176.100 174.600 0.261 0.000 1.353 197 S CA -0.163 58.154 58.200 0.195 0.000 0.995 197 S CB 1.084 64.369 63.200 0.140 0.000 0.912 197 S HN 0.129 nan 8.310 nan 0.000 0.568 198 Q N 1.145 121.067 119.800 0.203 0.000 2.297 198 Q HA 0.123 4.460 4.340 -0.005 0.000 0.204 198 Q C 0.826 176.940 176.000 0.189 0.000 0.962 198 Q CA 1.496 57.416 55.803 0.195 0.000 0.879 198 Q CB -0.107 28.700 28.738 0.115 0.000 0.947 198 Q HN 0.661 nan 8.270 nan 0.000 0.462 199 N N -0.195 118.625 118.700 0.199 0.000 2.268 199 N HA 0.150 4.887 4.740 -0.005 0.000 0.204 199 N C 0.117 175.830 175.510 0.338 0.000 1.124 199 N CA 0.636 53.846 53.050 0.266 0.000 0.838 199 N CB 0.752 39.379 38.487 0.234 0.000 0.994 199 N HN 0.288 nan 8.380 nan 0.000 0.489 200 G N -0.053 108.895 108.800 0.247 0.000 3.075 200 G HA2 0.185 4.143 3.960 -0.005 0.000 0.156 200 G HA3 0.185 4.143 3.960 -0.005 0.000 0.156 200 G C 1.306 176.286 174.900 0.134 0.000 1.403 200 G CA 0.228 45.424 45.100 0.161 0.000 1.033 200 G HN 0.014 nan 8.290 nan 0.000 0.589 201 V N -2.644 117.182 119.914 -0.146 0.000 2.392 201 V HA -0.136 3.981 4.120 -0.005 0.000 0.249 201 V C 2.181 178.050 176.094 -0.375 0.000 1.059 201 V CA 1.735 63.829 62.300 -0.343 0.000 1.051 201 V CB -1.165 30.238 31.823 -0.700 0.000 0.658 201 V HN 0.610 nan 8.190 nan 0.000 0.455 202 W N 0.321 121.627 121.300 0.011 0.000 2.848 202 W HA 0.156 4.813 4.660 -0.005 0.000 0.241 202 W C 2.565 179.024 176.519 -0.099 0.000 1.289 202 W CA 0.631 57.954 57.345 -0.036 0.000 1.396 202 W CB -0.310 29.137 29.460 -0.021 0.000 1.138 202 W HN 0.203 nan 8.180 nan 0.000 0.677 203 S N -0.750 114.930 115.700 -0.035 0.000 2.556 203 S HA 0.019 4.487 4.470 -0.005 0.000 0.216 203 S C 0.554 174.813 174.600 -0.568 0.000 0.970 203 S CA -0.388 57.617 58.200 -0.324 0.000 0.912 203 S CB -0.317 62.563 63.200 -0.533 0.000 0.790 203 S HN 0.204 nan 8.310 nan 0.000 0.504 204 C N 3.022 122.106 119.300 -0.360 0.000 2.347 204 C HA 0.647 5.105 4.460 -0.005 0.000 0.353 204 C C 1.511 176.464 174.990 -0.061 0.000 1.273 204 C CA -0.164 58.713 59.018 -0.236 0.000 1.861 204 C CB 0.127 27.809 27.740 -0.098 0.000 2.420 204 C HN 0.517 nan 8.230 nan 0.000 0.542 205 T N 2.652 117.198 114.554 -0.013 0.000 3.243 205 T HA 0.222 4.570 4.350 -0.005 0.000 0.264 205 T C 0.543 175.359 174.700 0.192 0.000 1.000 205 T CA -0.317 61.827 62.100 0.073 0.000 0.901 205 T CB -0.814 68.073 68.868 0.033 0.000 1.083 205 T HN 1.115 nan 8.240 nan 0.000 0.559 206 F N 0.846 120.790 119.950 -0.009 0.000 3.004 206 F HA -0.305 4.219 4.527 -0.004 0.000 0.264 206 F C 0.714 176.528 175.800 0.024 0.000 0.979 206 F CA -0.526 57.479 58.000 0.008 0.000 0.896 206 F CB -1.206 37.798 39.000 0.007 0.000 0.813 206 F HN 0.177 nan 8.300 nan 0.000 0.804 207 V N 0.690 120.774 119.914 0.284 0.000 2.490 207 V HA -0.205 3.912 4.120 -0.005 0.000 0.250 207 V C 2.141 178.388 176.094 0.254 0.000 1.061 207 V CA 2.213 64.626 62.300 0.187 0.000 1.064 207 V CB -0.758 31.149 31.823 0.140 0.000 0.670 207 V HN 1.068 nan 8.190 nan 0.000 0.461 208 G N -1.625 107.401 108.800 0.376 0.000 2.168 208 G HA2 -0.414 3.543 3.960 -0.005 0.000 0.263 208 G HA3 -0.414 3.543 3.960 -0.005 0.000 0.263 208 G C 0.689 175.766 174.900 0.295 0.000 0.977 208 G CA 0.700 46.030 45.100 0.384 0.000 0.659 208 G HN 0.483 nan 8.290 nan 0.000 0.533 209 Y N 1.143 121.515 120.300 0.119 0.000 2.293 209 Y HA -0.096 4.452 4.550 -0.005 0.000 0.291 209 Y C 3.055 179.004 175.900 0.081 0.000 1.137 209 Y CA 1.643 59.796 58.100 0.089 0.000 1.202 209 Y CB -0.796 37.711 38.460 0.077 0.000 0.990 209 Y HN 0.780 nan 8.280 nan 0.000 0.537 210 C N -1.745 117.592 119.300 0.063 0.000 2.393 210 C HA -0.199 4.258 4.460 -0.005 0.000 0.276 210 C C 2.800 177.761 174.990 -0.047 0.000 1.215 210 C CA 1.328 60.328 59.018 -0.029 0.000 1.743 210 C CB -1.512 26.227 27.740 -0.002 0.000 2.044 210 C HN 0.466 nan 8.230 nan 0.000 0.464 211 S N 0.594 116.305 115.700 0.018 0.000 2.400 211 S HA -0.166 4.301 4.470 -0.005 0.000 0.232 211 S C 1.985 176.586 174.600 0.002 0.000 1.025 211 S CA 1.562 59.783 58.200 0.035 0.000 0.993 211 S CB -0.516 62.742 63.200 0.096 0.000 0.808 211 S HN 0.640 nan 8.310 nan 0.000 0.478 212 E N 0.716 120.906 120.200 -0.016 0.000 2.150 212 E HA -0.096 4.251 4.350 -0.005 0.000 0.193 212 E C 2.085 178.598 176.600 -0.145 0.000 0.985 212 E CA 1.280 57.657 56.400 -0.038 0.000 0.814 212 E CB -0.017 29.703 29.700 0.034 0.000 0.752 212 E HN 0.587 nan 8.360 nan 0.000 0.466 213 V N -1.931 117.828 119.914 -0.258 0.000 3.565 213 V HA 0.163 4.280 4.120 -0.005 0.000 0.260 213 V C 1.425 177.420 176.094 -0.165 0.000 1.231 213 V CA -0.380 61.778 62.300 -0.237 0.000 1.100 213 V CB -0.628 30.988 31.823 -0.346 0.000 0.807 213 V HN 0.069 nan 8.190 nan 0.000 0.454 214 C N 5.453 124.665 119.300 -0.146 0.000 2.421 214 C HA 0.150 4.607 4.460 -0.005 0.000 0.401 214 C C 0.322 175.162 174.990 -0.250 0.000 1.493 214 C CA -0.050 58.887 59.018 -0.136 0.000 1.416 214 C CB -0.057 27.629 27.740 -0.090 0.000 2.451 214 C HN 0.574 nan 8.230 nan 0.000 0.624 215 P HA -0.064 nan 4.420 nan 0.000 0.234 215 P C 0.567 177.749 177.300 -0.196 0.000 1.167 215 P CA 1.334 64.322 63.100 -0.186 0.000 0.763 215 P CB 0.062 31.715 31.700 -0.078 0.000 0.835 216 K N -1.036 119.266 120.400 -0.164 0.000 2.414 216 K HA 0.093 4.410 4.320 -0.005 0.000 0.204 216 K C -0.238 176.372 176.600 0.017 0.000 1.026 216 K CA -0.418 55.845 56.287 -0.040 0.000 1.108 216 K CB -0.442 32.055 32.500 -0.004 0.000 0.855 216 K HN 0.228 nan 8.250 nan 0.000 0.517 217 H N -0.405 118.671 119.070 0.010 0.000 2.506 217 H HA -0.130 4.423 4.556 -0.005 0.000 0.323 217 H C 1.043 176.370 175.328 -0.002 0.000 1.076 217 H CA 0.242 56.294 56.048 0.007 0.000 1.108 217 H CB -2.010 27.751 29.762 -0.001 0.000 1.569 217 H HN -0.061 nan 8.280 nan 0.000 0.399 218 V N -0.206 119.754 119.914 0.078 0.000 2.878 218 V HA -0.092 4.025 4.120 -0.005 0.000 0.250 218 V C 1.312 177.512 176.094 0.177 0.000 1.075 218 V CA 1.130 63.491 62.300 0.101 0.000 1.096 218 V CB -0.039 31.858 31.823 0.124 0.000 0.724 218 V HN 0.900 nan 8.190 nan 0.000 0.467 219 D N -0.170 120.316 120.400 0.143 0.000 2.828 219 D HA -0.143 4.494 4.640 -0.005 0.000 0.241 219 D C -1.002 175.417 176.300 0.198 0.000 1.142 219 D CA 0.814 54.911 54.000 0.162 0.000 0.755 219 D CB -0.275 40.626 40.800 0.168 0.000 1.014 219 D HN 0.319 nan 8.370 nan 0.000 0.420 220 P HA -0.241 nan 4.420 nan 0.000 0.215 220 P C 1.487 178.727 177.300 -0.101 0.000 1.153 220 P CA 2.089 65.190 63.100 0.001 0.000 0.853 220 P CB -0.139 31.546 31.700 -0.025 0.000 0.788 221 A N 1.104 123.872 122.820 -0.087 0.000 1.915 221 A HA -0.242 4.075 4.320 -0.005 0.000 0.220 221 A C 2.586 179.964 177.584 -0.343 0.000 1.198 221 A CA 3.007 54.903 52.037 -0.235 0.000 0.647 221 A CB -1.722 17.210 19.000 -0.113 0.000 0.825 221 A HN 0.289 nan 8.150 nan 0.000 0.456 222 A N -0.762 121.986 122.820 -0.120 0.000 1.972 222 A HA 0.189 4.507 4.320 -0.005 0.000 0.219 222 A C 2.445 179.928 177.584 -0.168 0.000 1.169 222 A CA 2.063 54.072 52.037 -0.046 0.000 0.635 222 A CB -0.837 18.282 19.000 0.199 0.000 0.810 222 A HN 1.127 nan 8.150 nan 0.000 0.446 223 A N 0.004 122.624 122.820 -0.332 0.000 1.872 223 A HA 0.017 4.334 4.320 -0.005 0.000 0.214 223 A C 2.095 179.232 177.584 -0.746 0.000 1.187 223 A CA 1.306 52.868 52.037 -0.791 0.000 0.614 223 A CB -0.520 17.943 19.000 -0.895 0.000 0.826 223 A HN 0.468 nan 8.150 nan 0.000 0.442 224 I N -0.450 119.815 120.570 -0.508 0.000 2.142 224 I HA -0.279 3.888 4.170 -0.005 0.000 0.240 224 I C 2.681 178.513 176.117 -0.475 0.000 1.078 224 I CA 1.226 62.253 61.300 -0.456 0.000 1.343 224 I CB -0.428 37.365 38.000 -0.346 0.000 1.046 224 I HN 0.273 nan 8.210 nan 0.000 0.405 225 Q N 0.692 120.213 119.800 -0.464 0.000 2.112 225 Q HA -0.266 4.071 4.340 -0.005 0.000 0.206 225 Q C 2.133 177.961 176.000 -0.287 0.000 0.987 225 Q CA 1.729 57.317 55.803 -0.358 0.000 0.858 225 Q CB -0.570 27.974 28.738 -0.323 0.000 0.905 225 Q HN 0.605 nan 8.270 nan 0.000 0.420 226 Q N -0.810 118.786 119.800 -0.339 0.000 2.170 226 Q HA -0.082 4.256 4.340 -0.005 0.000 0.203 226 Q C 2.035 177.829 176.000 -0.343 0.000 0.976 226 Q CA 1.173 56.804 55.803 -0.286 0.000 0.858 226 Q CB -0.288 28.261 28.738 -0.315 0.000 0.907 226 Q HN 0.514 nan 8.270 nan 0.000 0.433 227 G N 1.431 109.912 108.800 -0.532 0.000 2.433 227 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.216 227 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.216 227 G C 1.227 175.928 174.900 -0.332 0.000 1.186 227 G CA 0.616 45.475 45.100 -0.401 0.000 0.779 227 G HN 0.182 nan 8.290 nan 0.000 0.543 228 K N -0.048 120.080 120.400 -0.453 0.000 2.059 228 K HA -0.131 4.187 4.320 -0.005 0.000 0.212 228 K C 2.563 179.080 176.600 -0.139 0.000 1.050 228 K CA 1.474 57.431 56.287 -0.551 0.000 0.927 228 K CB -0.482 31.706 32.500 -0.520 0.000 0.714 228 K HN 0.229 nan 8.250 nan 0.000 0.447 229 V N 1.182 121.051 119.914 -0.075 0.000 2.343 229 V HA -0.238 3.879 4.120 -0.005 0.000 0.247 229 V C 2.179 178.308 176.094 0.058 0.000 1.051 229 V CA 1.910 64.228 62.300 0.030 0.000 1.036 229 V CB -0.408 31.428 31.823 0.023 0.000 0.654 229 V HN 0.303 nan 8.190 nan 0.000 0.451 230 E N -0.162 120.052 120.200 0.023 0.000 2.072 230 E HA -0.148 4.200 4.350 -0.005 0.000 0.191 230 E C 2.488 179.141 176.600 0.088 0.000 0.985 230 E CA 1.348 57.782 56.400 0.056 0.000 0.801 230 E CB -0.418 29.311 29.700 0.049 0.000 0.750 230 E HN 0.462 nan 8.360 nan 0.000 0.452 231 S N -0.708 115.036 115.700 0.073 0.000 2.359 231 S HA -0.175 4.292 4.470 -0.005 0.000 0.224 231 S C 2.074 176.868 174.600 0.324 0.000 1.035 231 S CA 1.699 60.011 58.200 0.186 0.000 1.018 231 S CB -0.396 62.889 63.200 0.141 0.000 0.876 231 S HN 0.276 nan 8.310 nan 0.000 0.448 232 S N 1.321 117.228 115.700 0.345 0.000 2.370 232 S HA -0.091 4.376 4.470 -0.005 0.000 0.226 232 S C 1.857 176.596 174.600 0.232 0.000 1.033 232 S CA 1.298 59.673 58.200 0.292 0.000 1.011 232 S CB -0.341 63.003 63.200 0.241 0.000 0.852 232 S HN 0.548 nan 8.310 nan 0.000 0.457 233 K N 0.776 121.280 120.400 0.174 0.000 2.063 233 K HA -0.156 4.161 4.320 -0.005 0.000 0.208 233 K C 1.905 178.595 176.600 0.150 0.000 1.048 233 K CA 1.518 57.888 56.287 0.139 0.000 0.928 233 K CB -0.281 32.280 32.500 0.102 0.000 0.713 233 K HN 0.230 nan 8.250 nan 0.000 0.442 234 D N 0.355 120.852 120.400 0.162 0.000 2.117 234 D HA -0.174 4.463 4.640 -0.005 0.000 0.197 234 D C 1.592 177.987 176.300 0.159 0.000 0.987 234 D CA 0.912 54.996 54.000 0.139 0.000 0.829 234 D CB -0.084 40.799 40.800 0.139 0.000 0.961 234 D HN 0.134 nan 8.370 nan 0.000 0.460 235 F N -0.108 119.890 119.950 0.079 0.000 2.171 235 F HA -0.118 4.406 4.527 -0.005 0.000 0.300 235 F C 1.921 177.741 175.800 0.034 0.000 1.090 235 F CA 0.699 58.732 58.000 0.055 0.000 1.293 235 F CB -0.064 38.966 39.000 0.051 0.000 1.013 235 F HN 0.016 nan 8.300 nan 0.000 0.486 236 L N 0.595 122.007 121.223 0.315 0.000 1.988 236 L HA -0.155 4.183 4.340 -0.005 0.000 0.207 236 L C 2.229 179.137 176.870 0.063 0.000 1.071 236 L CA 1.742 56.702 54.840 0.201 0.000 0.744 236 L CB -0.880 41.279 42.059 0.166 0.000 0.893 236 L HN 0.166 nan 8.230 nan 0.000 0.433 237 I N -0.469 120.136 120.570 0.058 0.000 2.185 237 I HA -0.387 3.781 4.170 -0.005 0.000 0.246 237 I C 2.465 178.567 176.117 -0.025 0.000 1.088 237 I CA 1.435 62.748 61.300 0.021 0.000 1.347 237 I CB -0.630 37.389 38.000 0.031 0.000 1.041 237 I HN 0.358 nan 8.210 nan 0.000 0.415 238 A N -0.100 122.679 122.820 -0.069 0.000 2.015 238 A HA -0.151 4.166 4.320 -0.005 0.000 0.219 238 A C 2.324 179.806 177.584 -0.170 0.000 1.163 238 A CA 2.079 54.038 52.037 -0.130 0.000 0.646 238 A CB -0.815 18.071 19.000 -0.190 0.000 0.806 238 A HN 0.395 nan 8.150 nan 0.000 0.448 239 T N 0.184 114.621 114.554 -0.195 0.000 2.904 239 T HA 0.053 4.401 4.350 -0.005 0.000 0.267 239 T C 1.362 176.022 174.700 -0.066 0.000 1.059 239 T CA 1.054 63.059 62.100 -0.158 0.000 1.137 239 T CB -0.225 68.580 68.868 -0.106 0.000 0.879 239 T HN 0.379 nan 8.240 nan 0.000 0.467 240 L N 1.020 122.221 121.223 -0.037 0.000 2.611 240 L HA 0.248 4.585 4.340 -0.005 0.000 0.229 240 L C 1.646 178.504 176.870 -0.019 0.000 1.137 240 L CA 0.303 55.133 54.840 -0.015 0.000 0.901 240 L CB -0.221 41.840 42.059 0.003 0.000 1.098 240 L HN 0.239 nan 8.230 nan 0.000 0.456 241 K N 0.552 120.933 120.400 -0.032 0.000 2.570 241 K HA 0.184 4.502 4.320 -0.005 0.000 0.210 241 K C -1.253 175.331 176.600 -0.026 0.000 1.048 241 K CA -0.799 55.473 56.287 -0.026 0.000 1.167 241 K CB -0.171 32.313 32.500 -0.026 0.000 0.892 241 K HN -0.053 nan 8.250 nan 0.000 0.480 242 P HA -0.219 nan 4.420 nan 0.000 0.228 242 P C -0.489 176.801 177.300 -0.017 0.000 1.143 242 P CA 0.690 63.776 63.100 -0.023 0.000 0.771 242 P CB 0.039 31.728 31.700 -0.018 0.000 0.764 243 R N 0.000 120.491 120.500 -0.015 0.000 2.786 243 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 243 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 243 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535