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 2ic1_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLKPRTLADL IRILHQLFAG DEVNVEEVQA IMEAYESDPT EWAMYAKFDQ DATA SEQUENCE YRYTRNLVDQ GNGKFNLMIL CWGEGHGSSI HDHTNSHCFL KMLQGNLKET DATA SEQUENCE LFAWPDKKSN EMVKKSERVL RENQCAYIND SIGLHRVENI SHTEPAVSLH DATA SEQUENCE LYSPPFDTCH AFDQRTGHKN KVTMTFHSKF GIRTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.095 176.094 0.001 0.000 1.182 6 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 6 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 7 L N 4.162 125.383 121.223 -0.002 0.000 2.559 7 L HA 0.270 4.610 4.340 -0.000 0.000 0.274 7 L C 0.356 177.236 176.870 0.017 0.000 1.205 7 L CA 0.921 55.764 54.840 0.004 0.000 0.907 7 L CB 0.136 42.194 42.059 -0.003 0.000 1.153 7 L HN 0.727 nan 8.230 nan 0.000 0.490 8 K N 7.224 127.641 120.400 0.029 0.000 2.347 8 K HA 0.454 4.774 4.320 -0.000 0.000 0.262 8 K C -2.421 174.223 176.600 0.072 0.000 1.052 8 K CA -1.825 54.492 56.287 0.051 0.000 0.946 8 K CB 0.886 33.414 32.500 0.046 0.000 1.220 8 K HN 0.434 nan 8.250 nan 0.000 0.450 9 P HA 0.056 nan 4.420 nan 0.000 0.265 9 P C -0.236 177.165 177.300 0.168 0.000 1.193 9 P CA -0.020 63.137 63.100 0.095 0.000 0.765 9 P CB 0.672 32.411 31.700 0.065 0.000 0.823 10 R N 0.712 121.288 120.500 0.127 0.000 2.280 10 R HA 0.140 4.480 4.340 -0.000 0.000 0.195 10 R C 0.471 176.893 176.300 0.203 0.000 0.935 10 R CA 0.579 56.768 56.100 0.148 0.000 1.033 10 R CB 0.067 30.420 30.300 0.089 0.000 0.964 10 R HN 0.621 nan 8.270 nan 0.000 0.489 11 T N -3.511 111.131 114.554 0.146 0.000 2.885 11 T HA 0.117 4.467 4.350 -0.000 0.000 0.322 11 T C 0.367 174.969 174.700 -0.162 0.000 1.387 11 T CA -0.873 61.291 62.100 0.107 0.000 1.041 11 T CB 1.333 70.251 68.868 0.082 0.000 1.287 11 T HN -0.092 nan 8.240 nan 0.000 0.491 12 L N 2.037 123.072 121.223 -0.314 0.000 2.151 12 L HA -0.015 4.325 4.340 -0.000 0.000 0.215 12 L C 2.690 179.451 176.870 -0.181 0.000 1.084 12 L CA 2.944 57.523 54.840 -0.435 0.000 0.764 12 L CB -1.249 40.743 42.059 -0.112 0.000 0.891 12 L HN 0.985 nan 8.230 nan 0.000 0.435 13 A N -1.045 121.742 122.820 -0.055 0.000 1.877 13 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 13 A C 2.018 179.598 177.584 -0.006 0.000 1.186 13 A CA 1.816 53.855 52.037 0.003 0.000 0.620 13 A CB -0.803 18.215 19.000 0.030 0.000 0.822 13 A HN 0.519 nan 8.150 nan 0.000 0.443 14 D N -0.424 119.962 120.400 -0.023 0.000 2.117 14 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 14 D C 1.854 178.137 176.300 -0.029 0.000 0.987 14 D CA 1.304 55.299 54.000 -0.008 0.000 0.829 14 D CB -0.445 40.358 40.800 0.005 0.000 0.961 14 D HN 0.337 nan 8.370 nan 0.000 0.460 15 L N 0.968 122.127 121.223 -0.107 0.000 1.989 15 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 15 L C 2.154 178.970 176.870 -0.090 0.000 1.071 15 L CA 1.430 56.190 54.840 -0.134 0.000 0.749 15 L CB -0.698 41.187 42.059 -0.289 0.000 0.890 15 L HN -0.007 nan 8.230 nan 0.000 0.431 16 I N -0.589 119.941 120.570 -0.067 0.000 2.163 16 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 16 I C 2.723 178.928 176.117 0.147 0.000 1.085 16 I CA 1.697 63.004 61.300 0.012 0.000 1.347 16 I CB -0.380 37.660 38.000 0.067 0.000 1.044 16 I HN 0.340 nan 8.210 nan 0.000 0.408 17 R N 1.692 122.288 120.500 0.160 0.000 2.094 17 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 17 R C 2.219 178.618 176.300 0.166 0.000 1.137 17 R CA 1.943 58.162 56.100 0.198 0.000 0.943 17 R CB -0.487 29.870 30.300 0.095 0.000 0.850 17 R HN 0.287 nan 8.270 nan 0.000 0.433 18 I N 0.606 121.220 120.570 0.074 0.000 2.286 18 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 18 I C 2.138 178.281 176.117 0.044 0.000 1.115 18 I CA 1.119 62.444 61.300 0.042 0.000 1.392 18 I CB -0.254 37.743 38.000 -0.004 0.000 1.065 18 I HN 0.252 nan 8.210 nan 0.000 0.418 19 L N -0.333 120.895 121.223 0.008 0.000 2.046 19 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 19 L C 2.733 179.719 176.870 0.193 0.000 1.077 19 L CA 1.205 56.028 54.840 -0.028 0.000 0.747 19 L CB -0.982 40.872 42.059 -0.342 0.000 0.896 19 L HN 0.332 nan 8.230 nan 0.000 0.432 20 H N 0.126 119.382 119.070 0.310 0.000 2.353 20 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 20 H C 2.386 177.852 175.328 0.231 0.000 1.103 20 H CA 1.501 57.745 56.048 0.326 0.000 1.293 20 H CB 0.023 29.894 29.762 0.183 0.000 1.372 20 H HN 0.432 nan 8.280 nan 0.000 0.501 21 Q N 0.510 120.457 119.800 0.245 0.000 2.046 21 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 21 Q C 2.888 178.936 176.000 0.080 0.000 0.975 21 Q CA 0.498 56.384 55.803 0.138 0.000 0.836 21 Q CB -0.557 28.226 28.738 0.074 0.000 0.896 21 Q HN 0.459 nan 8.270 nan 0.000 0.428 22 L N -0.503 120.734 121.223 0.024 0.000 2.043 22 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 22 L C 1.838 178.532 176.870 -0.293 0.000 1.075 22 L CA 1.283 56.019 54.840 -0.173 0.000 0.752 22 L CB -0.467 41.426 42.059 -0.277 0.000 0.891 22 L HN 0.103 nan 8.230 nan 0.000 0.432 23 F N -0.788 119.209 119.950 0.078 0.000 2.692 23 F HA 0.206 4.733 4.527 0.000 0.000 0.303 23 F C 2.085 177.993 175.800 0.181 0.000 1.114 23 F CA 0.252 58.354 58.000 0.170 0.000 1.361 23 F CB -0.366 38.837 39.000 0.337 0.000 1.063 23 F HN -0.059 nan 8.300 nan 0.000 0.550 24 A N 0.448 123.407 122.820 0.231 0.000 1.898 24 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 24 A C 2.119 179.777 177.584 0.124 0.000 1.181 24 A CA 1.240 53.384 52.037 0.178 0.000 0.620 24 A CB -1.147 17.933 19.000 0.135 0.000 0.819 24 A HN 0.353 nan 8.150 nan 0.000 0.442 25 G N -1.036 107.809 108.800 0.076 0.000 2.447 25 G HA2 0.262 4.222 3.960 -0.000 0.000 0.269 25 G HA3 0.262 4.222 3.960 -0.000 0.000 0.269 25 G C 0.125 175.072 174.900 0.079 0.000 1.455 25 G CA 0.489 45.622 45.100 0.055 0.000 1.061 25 G HN 0.270 nan 8.290 nan 0.000 0.545 26 D N -0.821 119.616 120.400 0.062 0.000 2.454 26 D HA 0.102 4.742 4.640 -0.000 0.000 0.219 26 D C 0.495 176.842 176.300 0.077 0.000 1.081 26 D CA 0.396 54.444 54.000 0.080 0.000 0.867 26 D CB 0.912 41.750 40.800 0.062 0.000 1.054 26 D HN 0.431 nan 8.370 nan 0.000 0.500 27 E N 0.796 121.019 120.200 0.039 0.000 2.204 27 E HA 0.488 4.838 4.350 -0.000 0.000 0.276 27 E C -0.836 175.739 176.600 -0.041 0.000 0.974 27 E CA -0.583 55.830 56.400 0.022 0.000 0.815 27 E CB 3.055 32.757 29.700 0.002 0.000 1.119 27 E HN -0.247 nan 8.360 nan 0.000 0.393 28 V N 3.017 122.905 119.914 -0.042 0.000 2.531 28 V HA 0.191 4.311 4.120 -0.000 0.000 0.301 28 V C -0.332 175.659 176.094 -0.172 0.000 1.034 28 V CA -0.994 61.189 62.300 -0.194 0.000 0.865 28 V CB 1.728 33.446 31.823 -0.175 0.000 0.995 28 V HN 0.583 nan 8.190 nan 0.000 0.424 29 N N 3.840 122.411 118.700 -0.215 0.000 2.645 29 N HA 0.181 4.921 4.740 -0.000 0.000 0.233 29 N C 0.928 176.333 175.510 -0.174 0.000 1.058 29 N CA 0.014 52.968 53.050 -0.159 0.000 0.942 29 N CB 1.645 40.053 38.487 -0.132 0.000 1.210 29 N HN 0.433 nan 8.380 nan 0.000 0.512 30 V N 3.146 122.947 119.914 -0.188 0.000 2.278 30 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 30 V C 2.174 178.209 176.094 -0.099 0.000 1.062 30 V CA 1.915 64.100 62.300 -0.192 0.000 1.038 30 V CB -0.467 31.032 31.823 -0.540 0.000 0.646 30 V HN 0.620 nan 8.190 nan 0.000 0.447 31 E N -0.029 120.098 120.200 -0.122 0.000 2.049 31 E HA -0.275 4.074 4.350 -0.000 0.000 0.198 31 E C 2.326 178.893 176.600 -0.054 0.000 1.007 31 E CA 1.950 58.307 56.400 -0.071 0.000 0.809 31 E CB -0.304 29.358 29.700 -0.065 0.000 0.749 31 E HN 0.661 nan 8.360 nan 0.000 0.450 32 E N -0.400 119.751 120.200 -0.082 0.000 2.058 32 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 32 E C 2.052 178.580 176.600 -0.120 0.000 0.997 32 E CA 1.717 58.062 56.400 -0.092 0.000 0.801 32 E CB 0.036 29.670 29.700 -0.110 0.000 0.746 32 E HN 0.181 nan 8.360 nan 0.000 0.450 33 V N 0.995 120.803 119.914 -0.177 0.000 2.261 33 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 33 V C 2.635 178.582 176.094 -0.246 0.000 1.047 33 V CA 2.256 64.379 62.300 -0.295 0.000 1.015 33 V CB -0.784 30.714 31.823 -0.541 0.000 0.642 33 V HN 0.366 nan 8.190 nan 0.000 0.446 34 Q N -0.125 119.633 119.800 -0.071 0.000 2.062 34 Q HA -0.297 4.043 4.340 -0.000 0.000 0.209 34 Q C 2.267 178.272 176.000 0.008 0.000 0.996 34 Q CA 2.517 58.367 55.803 0.079 0.000 0.859 34 Q CB -0.398 28.450 28.738 0.183 0.000 0.920 34 Q HN 0.650 nan 8.270 nan 0.000 0.415 35 A N 0.474 123.287 122.820 -0.013 0.000 1.865 35 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 35 A C 2.017 179.590 177.584 -0.019 0.000 1.191 35 A CA 1.746 53.775 52.037 -0.013 0.000 0.623 35 A CB -0.843 18.144 19.000 -0.021 0.000 0.826 35 A HN 0.513 nan 8.150 nan 0.000 0.444 36 I N -0.384 120.158 120.570 -0.048 0.000 2.286 36 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 36 I C 2.668 178.776 176.117 -0.015 0.000 1.115 36 I CA 1.243 62.521 61.300 -0.037 0.000 1.392 36 I CB -0.264 37.697 38.000 -0.066 0.000 1.065 36 I HN 0.364 nan 8.210 nan 0.000 0.418 37 M N -0.359 119.210 119.600 -0.053 0.000 2.117 37 M HA -0.231 4.249 4.480 -0.000 0.000 0.262 37 M C 2.219 178.554 176.300 0.059 0.000 1.065 37 M CA 1.726 57.017 55.300 -0.015 0.000 1.114 37 M CB -0.880 31.674 32.600 -0.077 0.000 1.361 37 M HN 0.245 nan 8.290 nan 0.000 0.408 38 E N 0.480 120.699 120.200 0.032 0.000 2.150 38 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 38 E C 1.979 178.596 176.600 0.029 0.000 0.985 38 E CA 1.107 57.525 56.400 0.030 0.000 0.814 38 E CB 0.085 29.798 29.700 0.022 0.000 0.752 38 E HN 0.459 nan 8.360 nan 0.000 0.466 39 A N 0.444 123.289 122.820 0.042 0.000 1.969 39 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 39 A C 0.835 178.462 177.584 0.073 0.000 1.169 39 A CA 0.525 52.589 52.037 0.044 0.000 0.635 39 A CB -0.550 18.475 19.000 0.042 0.000 0.810 39 A HN 0.468 nan 8.150 nan 0.000 0.445 40 Y N 1.773 122.077 120.300 0.006 0.000 2.632 40 Y HA 0.268 4.818 4.550 -0.000 0.000 0.329 40 Y C 0.301 176.228 175.900 0.045 0.000 1.174 40 Y CA -0.665 57.450 58.100 0.025 0.000 1.469 40 Y CB -0.037 38.435 38.460 0.020 0.000 1.242 40 Y HN 0.396 nan 8.280 nan 0.000 0.540 41 E N 5.113 124.995 120.200 -0.530 0.000 2.089 41 E HA 0.188 4.538 4.350 -0.000 0.000 0.284 41 E C -0.383 175.734 176.600 -0.804 0.000 1.023 41 E CA -0.406 55.709 56.400 -0.476 0.000 0.819 41 E CB 0.570 30.165 29.700 -0.176 0.000 1.076 41 E HN 0.740 nan 8.360 nan 0.000 0.396 42 S N 3.966 119.285 115.700 -0.635 0.000 2.573 42 S HA -0.120 4.350 4.470 -0.000 0.000 0.297 42 S C -0.398 174.258 174.600 0.092 0.000 1.280 42 S CA 0.279 58.364 58.200 -0.193 0.000 1.061 42 S CB 0.348 63.641 63.200 0.155 0.000 0.812 42 S HN 0.587 nan 8.310 nan 0.000 0.500 43 D N 5.007 125.595 120.400 0.313 0.000 2.402 43 D HA 0.387 5.027 4.640 -0.000 0.000 0.252 43 D C -1.964 174.139 176.300 -0.329 0.000 1.294 43 D CA -2.052 51.990 54.000 0.070 0.000 0.948 43 D CB 1.806 42.664 40.800 0.098 0.000 1.202 43 D HN 0.176 nan 8.370 nan 0.000 0.561 44 P HA -0.169 nan 4.420 nan 0.000 0.218 44 P C 1.265 178.027 177.300 -0.898 0.000 1.154 44 P CA 1.501 63.775 63.100 -1.377 0.000 0.872 44 P CB 0.302 31.586 31.700 -0.694 0.000 0.790 45 T N -0.367 113.931 114.554 -0.426 0.000 2.699 45 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 45 T C 1.560 176.156 174.700 -0.174 0.000 1.036 45 T CA 1.547 63.506 62.100 -0.236 0.000 1.147 45 T CB -0.734 68.060 68.868 -0.124 0.000 0.862 45 T HN 0.406 nan 8.240 nan 0.000 0.446 46 E N 0.241 120.362 120.200 -0.131 0.000 2.152 46 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 46 E C 1.863 178.561 176.600 0.164 0.000 0.983 46 E CA 0.920 57.349 56.400 0.049 0.000 0.818 46 E CB -0.013 29.798 29.700 0.185 0.000 0.758 46 E HN 0.819 nan 8.360 nan 0.000 0.467 47 W N -1.149 120.277 121.300 0.210 0.000 2.870 47 W HA 0.579 5.239 4.660 -0.000 0.000 0.358 47 W C 1.392 178.048 176.519 0.228 0.000 1.043 47 W CA 0.228 57.753 57.345 0.300 0.000 1.692 47 W CB -0.161 29.503 29.460 0.338 0.000 1.100 47 W HN -0.080 nan 8.180 nan 0.000 0.557 48 A N 3.175 126.004 122.820 0.014 0.000 1.948 48 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 48 A C 2.110 179.763 177.584 0.116 0.000 1.177 48 A CA 2.933 55.013 52.037 0.072 0.000 0.636 48 A CB -0.903 18.034 19.000 -0.104 0.000 0.815 48 A HN 0.461 nan 8.150 nan 0.000 0.449 49 M N -2.923 116.649 119.600 -0.047 0.000 2.435 49 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 49 M C 1.267 177.434 176.300 -0.222 0.000 1.065 49 M CA 1.702 56.885 55.300 -0.196 0.000 1.076 49 M CB -0.665 31.706 32.600 -0.382 0.000 1.403 49 M HN 0.352 nan 8.290 nan 0.000 0.454 50 Y N 0.579 121.003 120.300 0.208 0.000 2.444 50 Y HA 0.519 5.069 4.550 -0.000 0.000 0.249 50 Y C 1.495 177.505 175.900 0.182 0.000 1.134 50 Y CA -0.313 57.886 58.100 0.166 0.000 1.261 50 Y CB -0.005 38.547 38.460 0.153 0.000 1.143 50 Y HN 0.233 nan 8.280 nan 0.000 0.523 51 A N 1.473 124.544 122.820 0.417 0.000 3.063 51 A HA 0.230 4.550 4.320 -0.000 0.000 0.263 51 A C 0.043 177.852 177.584 0.376 0.000 1.736 51 A CA -0.320 51.975 52.037 0.431 0.000 1.408 51 A CB -0.953 18.478 19.000 0.719 0.000 1.108 51 A HN 0.209 nan 8.150 nan 0.000 0.621 52 K N 1.402 121.925 120.400 0.205 0.000 2.334 52 K HA 0.474 4.794 4.320 -0.000 0.000 0.265 52 K C -1.214 175.413 176.600 0.045 0.000 1.039 52 K CA -0.072 56.363 56.287 0.246 0.000 0.920 52 K CB 1.036 33.710 32.500 0.291 0.000 1.160 52 K HN 0.508 nan 8.250 nan 0.000 0.451 53 F N 1.044 121.032 119.950 0.064 0.000 2.378 53 F HA 0.203 4.730 4.527 -0.000 0.000 0.325 53 F C 0.735 176.498 175.800 -0.062 0.000 1.097 53 F CA -0.332 57.660 58.000 -0.013 0.000 1.079 53 F CB 1.115 40.134 39.000 0.032 0.000 1.240 53 F HN 0.472 nan 8.300 nan 0.000 0.519 54 D N -0.042 120.394 120.400 0.061 0.000 2.433 54 D HA 0.161 4.801 4.640 -0.000 0.000 0.236 54 D C 0.378 176.749 176.300 0.118 0.000 1.026 54 D CA -0.473 53.536 54.000 0.015 0.000 0.884 54 D CB 1.762 42.477 40.800 -0.142 0.000 1.384 54 D HN 0.560 nan 8.370 nan 0.000 0.477 55 Q N 1.501 121.289 119.800 -0.020 0.000 2.119 55 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 55 Q C 0.523 176.408 176.000 -0.192 0.000 0.972 55 Q CA 1.505 57.188 55.803 -0.201 0.000 0.847 55 Q CB 0.050 28.442 28.738 -0.576 0.000 0.903 55 Q HN 0.721 nan 8.270 nan 0.000 0.433 56 Y N -0.478 119.872 120.300 0.083 0.000 2.479 56 Y HA 0.179 4.729 4.550 0.000 0.000 0.283 56 Y C 0.518 176.167 175.900 -0.418 0.000 1.109 56 Y CA -0.177 57.897 58.100 -0.043 0.000 1.239 56 Y CB 0.641 39.074 38.460 -0.044 0.000 1.108 56 Y HN 0.054 nan 8.280 nan 0.000 0.548 57 R N -1.160 119.122 120.500 -0.362 0.000 2.817 57 R HA 0.372 4.712 4.340 -0.000 0.000 0.268 57 R C -1.288 174.750 176.300 -0.437 0.000 1.027 57 R CA -1.152 54.600 56.100 -0.580 0.000 0.928 57 R CB 0.214 30.294 30.300 -0.365 0.000 1.228 57 R HN 0.014 nan 8.270 nan 0.000 0.469 58 Y N -0.673 119.429 120.300 -0.329 0.000 2.330 58 Y HA 0.538 5.088 4.550 0.000 0.000 0.341 58 Y C -0.091 175.526 175.900 -0.472 0.000 1.278 58 Y CA -0.420 57.453 58.100 -0.378 0.000 1.453 58 Y CB 0.684 38.690 38.460 -0.755 0.000 1.342 58 Y HN 0.792 nan 8.280 nan 0.000 0.590 59 T N 0.612 114.905 114.554 -0.435 0.000 2.908 59 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 59 T C -0.806 173.746 174.700 -0.247 0.000 1.034 59 T CA -1.267 60.568 62.100 -0.442 0.000 1.010 59 T CB 1.637 70.154 68.868 -0.584 0.000 1.068 59 T HN 0.795 nan 8.240 nan 0.000 0.481 60 R N 2.063 122.494 120.500 -0.116 0.000 2.343 60 R HA 0.457 4.797 4.340 -0.000 0.000 0.320 60 R C -0.655 175.767 176.300 0.202 0.000 0.956 60 R CA -0.742 55.382 56.100 0.041 0.000 0.836 60 R CB 0.961 31.271 30.300 0.018 0.000 1.151 60 R HN 0.657 nan 8.270 nan 0.000 0.450 61 N N 4.039 122.801 118.700 0.103 0.000 2.531 61 N HA 0.112 4.852 4.740 -0.000 0.000 0.268 61 N C -0.901 174.502 175.510 -0.178 0.000 1.023 61 N CA -0.712 52.355 53.050 0.029 0.000 0.896 61 N CB 2.233 40.771 38.487 0.085 0.000 1.233 61 N HN 0.208 nan 8.380 nan 0.000 0.512 62 L N 2.701 123.606 121.223 -0.529 0.000 2.490 62 L HA 0.047 4.387 4.340 -0.000 0.000 0.274 62 L C 0.692 177.231 176.870 -0.552 0.000 1.201 62 L CA 0.609 54.981 54.840 -0.781 0.000 0.869 62 L CB 0.907 42.136 42.059 -1.384 0.000 1.123 62 L HN 0.347 nan 8.230 nan 0.000 0.484 63 V N 2.530 122.190 119.914 -0.423 0.000 3.013 63 V HA 0.301 4.420 4.120 -0.000 0.000 0.238 63 V C -0.044 176.049 176.094 -0.003 0.000 1.161 63 V CA 0.736 62.800 62.300 -0.393 0.000 1.170 63 V CB 0.264 31.735 31.823 -0.586 0.000 0.917 63 V HN 0.938 nan 8.190 nan 0.000 0.478 64 D N -1.969 118.442 120.400 0.018 0.000 2.736 64 D HA 0.328 4.968 4.640 -0.000 0.000 0.223 64 D C -0.208 176.112 176.300 0.032 0.000 1.231 64 D CA -0.360 53.719 54.000 0.132 0.000 0.818 64 D CB 1.792 42.657 40.800 0.108 0.000 1.587 64 D HN -0.044 nan 8.370 nan 0.000 0.463 65 Q N 1.320 121.124 119.800 0.006 0.000 2.220 65 Q HA 0.259 4.599 4.340 -0.000 0.000 0.205 65 Q C 0.766 176.539 176.000 -0.379 0.000 0.865 65 Q CA 0.124 55.855 55.803 -0.120 0.000 0.960 65 Q CB 1.036 29.768 28.738 -0.009 0.000 1.097 65 Q HN 0.752 nan 8.270 nan 0.000 0.493 66 G N 3.001 111.445 108.800 -0.594 0.000 2.441 66 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.298 66 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.298 66 G C 0.183 174.755 174.900 -0.546 0.000 0.949 66 G CA 0.845 45.228 45.100 -1.195 0.000 1.072 66 G HN 0.642 nan 8.290 nan 0.000 0.512 67 N N -1.651 116.967 118.700 -0.136 0.000 2.716 67 N HA -0.079 4.661 4.740 -0.000 0.000 0.250 67 N C 1.827 177.285 175.510 -0.086 0.000 1.033 67 N CA 2.612 55.625 53.050 -0.061 0.000 0.727 67 N CB -1.041 37.464 38.487 0.030 0.000 0.950 67 N HN 2.129 nan 8.380 nan 0.000 0.541 68 G N -1.093 107.629 108.800 -0.130 0.000 2.245 68 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.264 68 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.264 68 G C 1.059 175.922 174.900 -0.061 0.000 0.985 68 G CA 0.786 45.843 45.100 -0.071 0.000 0.625 68 G HN 0.461 nan 8.290 nan 0.000 0.536 69 K N -0.383 119.942 120.400 -0.125 0.000 2.296 69 K HA 0.304 4.624 4.320 -0.000 0.000 0.200 69 K C 0.739 177.375 176.600 0.059 0.000 1.048 69 K CA 1.422 57.721 56.287 0.020 0.000 0.966 69 K CB -0.144 32.448 32.500 0.153 0.000 0.754 69 K HN 0.971 nan 8.250 nan 0.000 0.466 70 F N -2.548 117.369 119.950 -0.055 0.000 2.842 70 F HA 0.423 4.950 4.527 -0.000 0.000 0.319 70 F C -1.541 174.189 175.800 -0.116 0.000 1.159 70 F CA -1.680 56.240 58.000 -0.134 0.000 0.902 70 F CB 0.389 39.121 39.000 -0.446 0.000 1.311 70 F HN -0.357 nan 8.300 nan 0.000 0.453 71 N N 1.424 120.260 118.700 0.227 0.000 2.372 71 N HA 0.591 5.331 4.740 -0.000 0.000 0.285 71 N C -1.980 173.587 175.510 0.094 0.000 1.008 71 N CA -0.401 52.707 53.050 0.097 0.000 0.880 71 N CB 2.281 40.803 38.487 0.059 0.000 1.239 71 N HN 0.793 nan 8.380 nan 0.000 0.484 72 L N 4.113 125.374 121.223 0.063 0.000 2.305 72 L HA 0.627 4.967 4.340 -0.000 0.000 0.284 72 L C -0.467 176.323 176.870 -0.134 0.000 1.013 72 L CA -0.377 54.436 54.840 -0.045 0.000 0.819 72 L CB 0.532 42.598 42.059 0.012 0.000 1.227 72 L HN 0.595 nan 8.230 nan 0.000 0.417 73 M N 3.794 123.310 119.600 -0.141 0.000 2.667 73 M HA 0.653 5.133 4.480 -0.000 0.000 0.286 73 M C -1.521 174.721 176.300 -0.097 0.000 1.270 73 M CA -0.837 54.379 55.300 -0.141 0.000 0.826 73 M CB 2.393 34.975 32.600 -0.029 0.000 1.743 73 M HN 0.309 nan 8.290 nan 0.000 0.460 74 I N 2.144 122.649 120.570 -0.108 0.000 2.465 74 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 74 I C -1.538 174.516 176.117 -0.106 0.000 1.014 74 I CA -0.914 60.340 61.300 -0.076 0.000 1.093 74 I CB 2.168 40.110 38.000 -0.097 0.000 1.267 74 I HN 0.496 nan 8.210 nan 0.000 0.431 75 L N 6.155 127.304 121.223 -0.124 0.000 2.307 75 L HA 0.428 4.767 4.340 -0.000 0.000 0.284 75 L C -0.717 175.859 176.870 -0.491 0.000 1.023 75 L CA -0.269 54.348 54.840 -0.371 0.000 0.810 75 L CB 1.454 43.171 42.059 -0.570 0.000 1.231 75 L HN 0.583 nan 8.230 nan 0.000 0.423 76 C N 2.746 121.631 119.300 -0.692 0.000 2.271 76 C HA 0.460 4.920 4.460 -0.000 0.000 0.323 76 C C -0.768 173.804 174.990 -0.697 0.000 1.245 76 C CA -1.054 57.438 59.018 -0.875 0.000 1.548 76 C CB -0.599 26.151 27.740 -1.651 0.000 2.214 76 C HN 0.687 nan 8.230 nan 0.000 0.477 77 W N 2.753 124.074 121.300 0.034 0.000 2.335 77 W HA 0.539 5.199 4.660 -0.000 0.000 0.307 77 W C 0.722 177.435 176.519 0.323 0.000 1.117 77 W CA -0.154 57.331 57.345 0.233 0.000 1.228 77 W CB 0.472 30.014 29.460 0.136 0.000 1.240 77 W HN 0.902 nan 8.180 nan 0.000 0.468 78 G N 1.557 110.519 108.800 0.270 0.000 2.580 78 G HA2 0.271 4.231 3.960 -0.000 0.000 0.278 78 G HA3 0.271 4.231 3.960 -0.000 0.000 0.278 78 G C -0.514 174.107 174.900 -0.466 0.000 1.212 78 G CA -0.898 44.062 45.100 -0.234 0.000 0.939 78 G HN 0.529 nan 8.290 nan 0.000 0.513 79 E N -0.285 119.734 120.200 -0.302 0.000 2.820 79 E HA 0.221 4.571 4.350 -0.000 0.000 0.251 79 E C 1.357 177.870 176.600 -0.146 0.000 0.944 79 E CA 1.131 57.431 56.400 -0.167 0.000 0.955 79 E CB 0.054 29.710 29.700 -0.074 0.000 0.904 79 E HN 1.010 nan 8.360 nan 0.000 0.513 80 G N 3.038 111.744 108.800 -0.158 0.000 2.196 80 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.268 80 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.268 80 G C -0.042 174.983 174.900 0.207 0.000 0.975 80 G CA 0.418 45.460 45.100 -0.096 0.000 0.648 80 G HN 0.794 nan 8.290 nan 0.000 0.538 81 H N 0.479 119.662 119.070 0.187 0.000 2.871 81 H HA 0.441 4.997 4.556 -0.000 0.000 0.355 81 H C 0.944 176.482 175.328 0.351 0.000 1.092 81 H CA 0.138 56.375 56.048 0.315 0.000 1.420 81 H CB 0.996 31.011 29.762 0.421 0.000 1.400 81 H HN 0.512 nan 8.280 nan 0.000 0.604 82 G N 0.433 109.528 108.800 0.492 0.000 2.695 82 G HA2 0.395 4.355 3.960 -0.000 0.000 0.290 82 G HA3 0.395 4.355 3.960 -0.000 0.000 0.290 82 G C -0.909 174.267 174.900 0.460 0.000 1.410 82 G CA -0.593 44.720 45.100 0.355 0.000 0.844 82 G HN 0.642 nan 8.290 nan 0.000 0.478 83 S N -1.003 114.909 115.700 0.352 0.000 2.758 83 S HA 0.819 5.289 4.470 -0.000 0.000 0.292 83 S C 0.691 175.459 174.600 0.279 0.000 1.131 83 S CA 0.298 58.736 58.200 0.396 0.000 0.997 83 S CB 1.306 64.734 63.200 0.379 0.000 1.111 83 S HN 1.558 nan 8.310 nan 0.000 0.552 84 S N -0.181 115.704 115.700 0.308 0.000 2.713 84 S HA 0.578 5.048 4.470 -0.000 0.000 0.277 84 S C -0.044 174.683 174.600 0.211 0.000 1.168 84 S CA -0.984 57.341 58.200 0.209 0.000 0.994 84 S CB -0.267 63.040 63.200 0.178 0.000 1.054 84 S HN 0.671 nan 8.310 nan 0.000 0.555 85 I N 3.151 123.762 120.570 0.067 0.000 2.352 85 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 85 I C 0.525 176.710 176.117 0.114 0.000 1.036 85 I CA -0.247 61.011 61.300 -0.070 0.000 1.336 85 I CB 0.030 37.846 38.000 -0.306 0.000 1.407 85 I HN 0.735 nan 8.210 nan 0.000 0.497 86 H N 3.792 122.901 119.070 0.064 0.000 2.985 86 H HA 0.523 5.079 4.556 -0.000 0.000 0.360 86 H C -1.611 173.575 175.328 -0.237 0.000 1.221 86 H CA -1.069 55.005 56.048 0.042 0.000 1.121 86 H CB 1.673 31.427 29.762 -0.014 0.000 1.854 86 H HN 0.509 nan 8.280 nan 0.000 0.551 87 D N -0.396 119.970 120.400 -0.058 0.000 2.539 87 D HA 0.177 4.817 4.640 -0.000 0.000 0.280 87 D C -0.335 175.567 176.300 -0.664 0.000 1.208 87 D CA -0.601 53.216 54.000 -0.306 0.000 1.088 87 D CB 0.566 41.387 40.800 0.035 0.000 1.149 87 D HN 0.783 nan 8.370 nan 0.000 0.596 88 H N -2.459 116.500 119.070 -0.185 0.000 2.767 88 H HA 0.302 4.858 4.556 -0.000 0.000 0.235 88 H C -0.675 174.118 175.328 -0.892 0.000 1.256 88 H CA -0.422 55.275 56.048 -0.585 0.000 0.957 88 H CB 0.029 29.549 29.762 -0.404 0.000 2.117 88 H HN 0.275 nan 8.280 nan 0.000 0.602 89 T N 1.397 115.601 114.554 -0.584 0.000 3.398 89 T HA -0.288 4.062 4.350 -0.000 0.000 0.408 89 T C 0.552 175.073 174.700 -0.297 0.000 0.769 89 T CA 1.131 62.964 62.100 -0.445 0.000 2.018 89 T CB -1.602 66.904 68.868 -0.603 0.000 1.703 89 T HN 0.888 nan 8.240 nan 0.000 0.639 90 N N -1.026 117.583 118.700 -0.153 0.000 2.681 90 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 90 N C -0.065 175.390 175.510 -0.091 0.000 1.133 90 N CA 1.233 54.228 53.050 -0.090 0.000 0.732 90 N CB -0.647 37.804 38.487 -0.059 0.000 1.107 90 N HN 0.637 nan 8.380 nan 0.000 0.559 91 S N -0.789 114.843 115.700 -0.115 0.000 2.718 91 S HA 0.336 4.806 4.470 -0.000 0.000 0.300 91 S C -0.276 174.365 174.600 0.068 0.000 1.117 91 S CA -0.763 57.451 58.200 0.023 0.000 1.002 91 S CB 0.947 64.305 63.200 0.264 0.000 1.092 91 S HN 0.148 nan 8.310 nan 0.000 0.542 92 H N 0.320 119.546 119.070 0.260 0.000 2.764 92 H HA 0.268 4.824 4.556 -0.000 0.000 0.341 92 H C -0.393 175.076 175.328 0.237 0.000 1.072 92 H CA 0.004 56.209 56.048 0.262 0.000 1.444 92 H CB 0.683 30.751 29.762 0.509 0.000 1.458 92 H HN 0.439 nan 8.280 nan 0.000 0.572 93 C N 6.672 125.955 119.300 -0.028 0.000 2.446 93 C HA 0.472 4.932 4.460 -0.000 0.000 0.329 93 C C -0.973 173.921 174.990 -0.159 0.000 1.166 93 C CA -0.731 58.378 59.018 0.151 0.000 1.341 93 C CB -1.181 26.559 27.740 0.001 0.000 1.970 93 C HN 0.633 nan 8.230 nan 0.000 0.452 94 F N 6.211 126.282 119.950 0.201 0.000 2.450 94 F HA 0.748 5.275 4.527 -0.000 0.000 0.332 94 F C 0.237 176.003 175.800 -0.055 0.000 1.093 94 F CA -0.766 57.303 58.000 0.114 0.000 1.003 94 F CB 1.391 40.449 39.000 0.097 0.000 1.151 94 F HN 0.554 nan 8.300 nan 0.000 0.474 95 L N 1.235 122.498 121.223 0.067 0.000 2.464 95 L HA 0.671 5.011 4.340 -0.000 0.000 0.266 95 L C -1.223 175.576 176.870 -0.119 0.000 0.965 95 L CA -0.896 53.791 54.840 -0.255 0.000 0.833 95 L CB 2.066 43.856 42.059 -0.448 0.000 1.296 95 L HN 0.574 nan 8.230 nan 0.000 0.405 96 K N 4.183 124.495 120.400 -0.148 0.000 2.324 96 K HA 0.563 4.883 4.320 -0.000 0.000 0.253 96 K C -0.939 175.618 176.600 -0.072 0.000 0.932 96 K CA -0.833 55.417 56.287 -0.062 0.000 0.799 96 K CB 1.855 34.345 32.500 -0.017 0.000 1.154 96 K HN 0.685 nan 8.250 nan 0.000 0.425 97 M N 5.566 125.137 119.600 -0.048 0.000 2.200 97 M HA 0.119 4.599 4.480 -0.000 0.000 0.355 97 M C 0.798 177.070 176.300 -0.045 0.000 1.283 97 M CA 0.232 55.508 55.300 -0.041 0.000 1.124 97 M CB 0.491 33.073 32.600 -0.031 0.000 1.625 97 M HN 0.704 nan 8.290 nan 0.000 0.463 98 L N 0.975 122.147 121.223 -0.085 0.000 2.500 98 L HA 0.211 4.551 4.340 -0.000 0.000 0.219 98 L C 0.657 177.566 176.870 0.066 0.000 1.057 98 L CA 0.367 55.130 54.840 -0.128 0.000 0.854 98 L CB 0.348 42.022 42.059 -0.642 0.000 1.078 98 L HN 0.704 nan 8.230 nan 0.000 0.480 99 Q N -0.870 118.971 119.800 0.068 0.000 2.438 99 Q HA 0.452 4.792 4.340 -0.000 0.000 0.272 99 Q C -0.444 175.630 176.000 0.123 0.000 0.994 99 Q CA 0.135 56.044 55.803 0.176 0.000 0.887 99 Q CB 2.171 31.119 28.738 0.351 0.000 1.432 99 Q HN 0.148 nan 8.270 nan 0.000 0.392 100 G N 2.442 111.299 108.800 0.095 0.000 2.645 100 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.239 100 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.239 100 G C -1.126 173.778 174.900 0.007 0.000 1.331 100 G CA -0.150 44.983 45.100 0.055 0.000 0.890 100 G HN 0.693 nan 8.290 nan 0.000 0.572 101 N N -0.587 118.093 118.700 -0.034 0.000 2.260 101 N HA 0.570 5.310 4.740 -0.000 0.000 0.293 101 N C -0.663 174.756 175.510 -0.151 0.000 1.058 101 N CA -0.618 52.387 53.050 -0.075 0.000 0.824 101 N CB 2.029 40.481 38.487 -0.058 0.000 1.551 101 N HN 0.534 nan 8.380 nan 0.000 0.475 102 L N 0.922 122.028 121.223 -0.195 0.000 2.331 102 L HA 0.462 4.802 4.340 -0.000 0.000 0.275 102 L C 0.461 177.203 176.870 -0.215 0.000 1.022 102 L CA -0.708 53.950 54.840 -0.303 0.000 0.812 102 L CB 1.778 43.590 42.059 -0.413 0.000 1.257 102 L HN 0.248 nan 8.230 nan 0.000 0.435 103 K N 3.394 123.661 120.400 -0.222 0.000 2.213 103 K HA 0.269 4.589 4.320 -0.000 0.000 0.270 103 K C -0.900 175.596 176.600 -0.174 0.000 1.002 103 K CA -0.362 55.832 56.287 -0.154 0.000 0.868 103 K CB 1.465 33.893 32.500 -0.119 0.000 1.093 103 K HN 0.642 nan 8.250 nan 0.000 0.454 104 E N 3.024 123.142 120.200 -0.137 0.000 2.166 104 E HA 0.249 4.599 4.350 -0.000 0.000 0.275 104 E C -1.336 175.199 176.600 -0.108 0.000 0.941 104 E CA -0.538 55.781 56.400 -0.136 0.000 0.784 104 E CB 1.455 31.111 29.700 -0.073 0.000 1.115 104 E HN 0.386 nan 8.360 nan 0.000 0.399 105 T N 4.786 119.276 114.554 -0.108 0.000 2.809 105 T HA 0.296 4.646 4.350 -0.000 0.000 0.284 105 T C -0.733 173.880 174.700 -0.145 0.000 0.992 105 T CA -0.579 61.417 62.100 -0.173 0.000 0.957 105 T CB 0.754 69.507 68.868 -0.192 0.000 0.942 105 T HN 0.388 nan 8.240 nan 0.000 0.439 106 L N 3.948 125.045 121.223 -0.210 0.000 2.334 106 L HA 0.713 5.053 4.340 -0.000 0.000 0.277 106 L C -1.304 175.381 176.870 -0.309 0.000 1.075 106 L CA -0.159 54.603 54.840 -0.128 0.000 0.804 106 L CB 0.209 42.214 42.059 -0.089 0.000 1.174 106 L HN 0.538 nan 8.230 nan 0.000 0.438 107 F N 2.377 122.240 119.950 -0.145 0.000 2.593 107 F HA 0.762 5.289 4.527 0.000 0.000 0.320 107 F C 0.300 175.976 175.800 -0.206 0.000 1.060 107 F CA -0.566 57.327 58.000 -0.179 0.000 0.940 107 F CB 1.697 40.551 39.000 -0.243 0.000 1.268 107 F HN 0.562 nan 8.300 nan 0.000 0.475 108 A N 0.825 123.689 122.820 0.074 0.000 2.293 108 A HA 0.477 4.797 4.320 -0.000 0.000 0.302 108 A C -1.476 176.098 177.584 -0.017 0.000 1.119 108 A CA -0.469 51.599 52.037 0.051 0.000 0.823 108 A CB 0.220 19.266 19.000 0.076 0.000 1.097 108 A HN 0.715 nan 8.150 nan 0.000 0.491 109 W N 1.593 122.829 121.300 -0.107 0.000 2.210 109 W HA 0.411 5.071 4.660 -0.000 0.000 0.330 109 W C -1.991 174.470 176.519 -0.097 0.000 1.334 109 W CA -0.540 56.709 57.345 -0.161 0.000 1.227 109 W CB -0.150 29.240 29.460 -0.118 0.000 1.178 109 W HN 0.476 nan 8.180 nan 0.000 0.560 110 P HA 0.063 nan 4.420 nan 0.000 0.274 110 P C -0.313 177.080 177.300 0.154 0.000 1.256 110 P CA -0.156 63.016 63.100 0.120 0.000 0.795 110 P CB 0.850 32.623 31.700 0.122 0.000 1.038 111 D N -0.096 120.368 120.400 0.106 0.000 2.567 111 D HA 0.157 4.797 4.640 -0.000 0.000 0.275 111 D C 1.155 177.501 176.300 0.077 0.000 1.195 111 D CA -0.381 53.668 54.000 0.081 0.000 1.087 111 D CB 0.790 41.623 40.800 0.056 0.000 1.165 111 D HN 0.233 nan 8.370 nan 0.000 0.609 112 K N 0.051 120.484 120.400 0.054 0.000 2.062 112 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 112 K C 0.776 177.404 176.600 0.047 0.000 1.051 112 K CA 0.535 56.850 56.287 0.047 0.000 0.941 112 K CB 0.073 32.592 32.500 0.031 0.000 0.719 112 K HN 0.055 nan 8.250 nan 0.000 0.440 113 K N 1.675 122.100 120.400 0.041 0.000 2.455 113 K HA 0.003 4.323 4.320 -0.000 0.000 0.269 113 K C 0.177 176.804 176.600 0.045 0.000 0.972 113 K CA 0.291 56.600 56.287 0.036 0.000 0.938 113 K CB 0.981 33.500 32.500 0.032 0.000 0.931 113 K HN -0.020 nan 8.250 nan 0.000 0.507 114 S N 1.868 117.590 115.700 0.037 0.000 2.456 114 S HA 0.529 4.999 4.470 -0.000 0.000 0.316 114 S C -1.162 173.459 174.600 0.034 0.000 1.089 114 S CA -0.627 57.598 58.200 0.041 0.000 1.101 114 S CB -0.095 63.124 63.200 0.031 0.000 0.995 114 S HN 0.731 nan 8.310 nan 0.000 0.468 115 N N 1.271 119.994 118.700 0.039 0.000 4.107 115 N HA 0.145 4.885 4.740 -0.000 0.000 0.213 115 N C -1.432 174.099 175.510 0.035 0.000 1.216 115 N CA -0.889 52.181 53.050 0.033 0.000 0.925 115 N CB 0.188 38.693 38.487 0.030 0.000 1.541 115 N HN 0.471 nan 8.380 nan 0.000 0.524 116 E N 0.623 120.842 120.200 0.033 0.000 3.231 116 E HA -0.127 4.223 4.350 -0.000 0.000 0.271 116 E C -0.485 176.145 176.600 0.050 0.000 0.877 116 E CA 0.746 57.169 56.400 0.038 0.000 0.973 116 E CB 0.278 30.004 29.700 0.043 0.000 0.922 116 E HN 0.505 nan 8.360 nan 0.000 0.532 117 M N 3.325 122.952 119.600 0.044 0.000 2.243 117 M HA 0.153 4.633 4.480 -0.000 0.000 0.341 117 M C -0.509 175.915 176.300 0.206 0.000 1.130 117 M CA -0.626 54.717 55.300 0.071 0.000 1.162 117 M CB 0.996 33.540 32.600 -0.094 0.000 1.497 117 M HN 0.220 nan 8.290 nan 0.000 0.456 118 V N 3.150 123.187 119.914 0.206 0.000 2.407 118 V HA 0.253 4.373 4.120 -0.000 0.000 0.278 118 V C 0.163 176.324 176.094 0.112 0.000 1.037 118 V CA -0.930 61.459 62.300 0.148 0.000 0.900 118 V CB 0.981 32.846 31.823 0.070 0.000 0.983 118 V HN 0.708 nan 8.190 nan 0.000 0.459 119 K N 3.656 124.005 120.400 -0.086 0.000 2.322 119 K HA 0.301 4.621 4.320 -0.000 0.000 0.283 119 K C 0.375 176.831 176.600 -0.240 0.000 1.042 119 K CA -0.220 55.806 56.287 -0.435 0.000 0.958 119 K CB 1.294 33.539 32.500 -0.425 0.000 0.984 119 K HN 0.567 nan 8.250 nan 0.000 0.473 120 K N 0.430 120.679 120.400 -0.251 0.000 2.367 120 K HA 0.059 4.379 4.320 -0.000 0.000 0.195 120 K C 0.258 176.780 176.600 -0.130 0.000 1.060 120 K CA 0.095 56.302 56.287 -0.133 0.000 1.022 120 K CB 0.929 33.381 32.500 -0.081 0.000 0.894 120 K HN 0.461 nan 8.250 nan 0.000 0.540 121 S N 0.408 115.999 115.700 -0.182 0.000 2.586 121 S HA 0.217 4.687 4.470 -0.000 0.000 0.277 121 S C -2.215 172.287 174.600 -0.164 0.000 1.131 121 S CA -0.801 57.319 58.200 -0.133 0.000 0.848 121 S CB 1.638 64.786 63.200 -0.088 0.000 1.091 121 S HN 0.185 nan 8.310 nan 0.000 0.453 122 E N 1.667 121.794 120.200 -0.121 0.000 2.321 122 E HA 0.681 5.031 4.350 -0.000 0.000 0.281 122 E C -1.036 175.515 176.600 -0.080 0.000 0.910 122 E CA -0.623 55.705 56.400 -0.119 0.000 0.770 122 E CB 1.270 30.891 29.700 -0.131 0.000 1.225 122 E HN 0.817 nan 8.360 nan 0.000 0.417 123 R N 0.529 120.985 120.500 -0.073 0.000 2.747 123 R HA 0.660 5.000 4.340 -0.000 0.000 0.272 123 R C -1.718 174.545 176.300 -0.062 0.000 1.032 123 R CA -0.929 55.137 56.100 -0.057 0.000 0.896 123 R CB 1.071 31.345 30.300 -0.043 0.000 1.253 123 R HN 0.138 nan 8.270 nan 0.000 0.461 124 V N 2.078 121.960 119.914 -0.053 0.000 2.448 124 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 124 V C -0.171 175.891 176.094 -0.053 0.000 1.025 124 V CA -0.884 61.379 62.300 -0.061 0.000 0.859 124 V CB 1.607 33.399 31.823 -0.052 0.000 0.988 124 V HN 0.479 nan 8.190 nan 0.000 0.431 125 L N 5.502 126.686 121.223 -0.064 0.000 2.367 125 L HA 0.461 4.801 4.340 -0.000 0.000 0.275 125 L C 0.732 177.577 176.870 -0.042 0.000 1.129 125 L CA -0.273 54.538 54.840 -0.048 0.000 0.839 125 L CB 0.396 42.420 42.059 -0.058 0.000 1.133 125 L HN 0.640 nan 8.230 nan 0.000 0.453 126 R N 1.284 121.768 120.500 -0.027 0.000 2.571 126 R HA 0.197 4.537 4.340 -0.000 0.000 0.259 126 R C -0.017 176.273 176.300 -0.016 0.000 1.226 126 R CA -0.799 55.289 56.100 -0.020 0.000 1.157 126 R CB 0.362 30.654 30.300 -0.014 0.000 1.220 126 R HN 0.525 nan 8.270 nan 0.000 0.605 127 E N 1.339 121.533 120.200 -0.010 0.000 2.417 127 E HA -0.178 4.172 4.350 -0.000 0.000 0.261 127 E C -0.387 176.205 176.600 -0.014 0.000 1.000 127 E CA 0.172 56.568 56.400 -0.006 0.000 0.919 127 E CB 0.108 29.809 29.700 0.001 0.000 0.955 127 E HN 0.467 nan 8.360 nan 0.000 0.455 128 N N 2.332 121.020 118.700 -0.019 0.000 2.863 128 N HA -0.252 4.488 4.740 -0.000 0.000 0.245 128 N C -0.500 174.999 175.510 -0.018 0.000 1.001 128 N CA 1.117 54.147 53.050 -0.034 0.000 0.901 128 N CB -0.825 37.629 38.487 -0.054 0.000 1.124 128 N HN 0.734 nan 8.380 nan 0.000 0.582 129 Q N 0.485 120.278 119.800 -0.012 0.000 2.352 129 Q HA 0.270 4.610 4.340 -0.000 0.000 0.260 129 Q C -0.497 175.508 176.000 0.008 0.000 0.976 129 Q CA 0.180 55.982 55.803 -0.001 0.000 0.881 129 Q CB 0.920 29.655 28.738 -0.004 0.000 1.235 129 Q HN 0.407 nan 8.270 nan 0.000 0.419 130 C N 3.847 123.166 119.300 0.033 0.000 2.319 130 C HA 0.849 5.309 4.460 -0.000 0.000 0.323 130 C C -0.162 174.889 174.990 0.102 0.000 1.277 130 C CA -0.320 58.737 59.018 0.065 0.000 1.517 130 C CB -0.142 27.650 27.740 0.087 0.000 2.206 130 C HN 0.867 nan 8.230 nan 0.000 0.486 131 A N 4.766 127.646 122.820 0.100 0.000 2.269 131 A HA 0.821 5.141 4.320 -0.000 0.000 0.327 131 A C -1.473 176.213 177.584 0.169 0.000 1.112 131 A CA -0.429 51.673 52.037 0.109 0.000 0.865 131 A CB 0.834 19.869 19.000 0.059 0.000 1.227 131 A HN 1.081 nan 8.150 nan 0.000 0.498 132 Y N -0.412 119.862 120.300 -0.043 0.000 2.524 132 Y HA 0.738 5.289 4.550 0.000 0.000 0.347 132 Y C -1.018 174.769 175.900 -0.188 0.000 1.005 132 Y CA -0.839 57.139 58.100 -0.205 0.000 1.025 132 Y CB 1.636 39.940 38.460 -0.259 0.000 1.275 132 Y HN 0.817 nan 8.280 nan 0.000 0.460 133 I N 4.608 124.330 120.570 -1.414 0.000 2.908 133 I HA 0.436 4.606 4.170 -0.000 0.000 0.300 133 I C -2.206 173.295 176.117 -1.026 0.000 1.385 133 I CA -0.565 60.136 61.300 -0.999 0.000 1.004 133 I CB 2.132 39.752 38.000 -0.634 0.000 1.309 133 I HN 0.948 nan 8.210 nan 0.000 0.449 134 N N 2.360 120.763 118.700 -0.494 0.000 2.934 134 N HA 0.360 5.100 4.740 -0.000 0.000 0.253 134 N C -0.687 174.820 175.510 -0.006 0.000 1.466 134 N CA -0.678 52.244 53.050 -0.213 0.000 0.858 134 N CB 0.665 39.102 38.487 -0.082 0.000 1.459 134 N HN 0.350 nan 8.380 nan 0.000 0.532 135 D N -0.620 119.836 120.400 0.093 0.000 2.221 135 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 135 D C 1.208 177.638 176.300 0.216 0.000 0.982 135 D CA 1.862 56.028 54.000 0.277 0.000 0.857 135 D CB -0.276 40.662 40.800 0.231 0.000 0.934 135 D HN 0.641 nan 8.370 nan 0.000 0.475 136 S N -0.742 115.000 115.700 0.070 0.000 2.562 136 S HA 0.067 4.537 4.470 -0.000 0.000 0.221 136 S C 1.863 176.507 174.600 0.073 0.000 0.975 136 S CA -0.026 58.190 58.200 0.026 0.000 0.918 136 S CB -0.145 63.057 63.200 0.004 0.000 0.772 136 S HN 0.215 nan 8.310 nan 0.000 0.531 137 I N 0.875 121.499 120.570 0.090 0.000 2.731 137 I HA 0.357 4.527 4.170 -0.000 0.000 0.260 137 I C 1.452 177.622 176.117 0.088 0.000 1.138 137 I CA 0.758 62.094 61.300 0.061 0.000 1.461 137 I CB 0.371 38.369 38.000 -0.003 0.000 1.128 137 I HN 0.594 nan 8.210 nan 0.000 0.438 138 G N 0.181 109.071 108.800 0.150 0.000 2.356 138 G HA2 0.216 4.176 3.960 -0.000 0.000 0.288 138 G HA3 0.216 4.176 3.960 -0.000 0.000 0.288 138 G C -1.487 173.332 174.900 -0.134 0.000 1.302 138 G CA -0.882 44.269 45.100 0.085 0.000 0.887 138 G HN -0.081 nan 8.290 nan 0.000 0.521 139 L N 0.595 121.581 121.223 -0.394 0.000 2.332 139 L HA 0.842 5.182 4.340 -0.000 0.000 0.269 139 L C 0.578 177.345 176.870 -0.172 0.000 1.016 139 L CA -1.045 53.471 54.840 -0.541 0.000 0.809 139 L CB 2.038 43.534 42.059 -0.938 0.000 1.280 139 L HN 1.019 nan 8.230 nan 0.000 0.447 140 H N -0.334 118.551 119.070 -0.309 0.000 2.990 140 H HA 0.666 5.222 4.556 -0.000 0.000 0.336 140 H C -1.507 173.668 175.328 -0.254 0.000 1.306 140 H CA -1.259 54.699 56.048 -0.150 0.000 1.118 140 H CB 2.176 31.886 29.762 -0.087 0.000 1.856 140 H HN 0.457 nan 8.280 nan 0.000 0.538 141 R N 1.911 122.375 120.500 -0.061 0.000 2.686 141 R HA 0.614 4.954 4.340 -0.000 0.000 0.283 141 R C -2.116 174.021 176.300 -0.273 0.000 0.978 141 R CA -0.946 55.081 56.100 -0.121 0.000 0.897 141 R CB 2.736 33.096 30.300 0.101 0.000 1.192 141 R HN 0.479 nan 8.270 nan 0.000 0.457 142 V N 3.169 122.919 119.914 -0.274 0.000 2.789 142 V HA 0.544 4.664 4.120 -0.000 0.000 0.311 142 V C -1.355 174.497 176.094 -0.402 0.000 1.073 142 V CA -0.366 61.703 62.300 -0.385 0.000 0.921 142 V CB 2.269 33.819 31.823 -0.455 0.000 1.009 142 V HN 0.933 nan 8.190 nan 0.000 0.426 143 E N 3.207 123.147 120.200 -0.432 0.000 2.383 143 E HA 0.361 4.711 4.350 -0.000 0.000 0.275 143 E C -1.334 175.020 176.600 -0.410 0.000 0.918 143 E CA -0.916 55.268 56.400 -0.360 0.000 0.764 143 E CB 1.695 31.312 29.700 -0.139 0.000 1.252 143 E HN 0.639 nan 8.360 nan 0.000 0.449 144 N N 2.114 120.633 118.700 -0.302 0.000 2.497 144 N HA 0.063 4.803 4.740 -0.000 0.000 0.268 144 N C 0.616 176.012 175.510 -0.190 0.000 1.171 144 N CA 0.007 52.922 53.050 -0.225 0.000 0.948 144 N CB 0.680 39.139 38.487 -0.047 0.000 1.069 144 N HN 0.699 nan 8.380 nan 0.000 0.460 145 I N -0.234 120.237 120.570 -0.165 0.000 3.059 145 I HA 0.160 4.330 4.170 -0.000 0.000 0.270 145 I C 0.772 176.799 176.117 -0.150 0.000 1.238 145 I CA -0.004 61.218 61.300 -0.129 0.000 1.478 145 I CB -0.025 37.926 38.000 -0.082 0.000 1.097 145 I HN 0.240 nan 8.210 nan 0.000 0.455 146 S N 0.178 115.778 115.700 -0.167 0.000 2.617 146 S HA 0.347 4.817 4.470 -0.000 0.000 0.283 146 S C 0.533 174.950 174.600 -0.305 0.000 1.189 146 S CA -0.512 57.603 58.200 -0.142 0.000 1.036 146 S CB 0.520 63.687 63.200 -0.054 0.000 1.014 146 S HN 0.366 nan 8.310 nan 0.000 0.522 147 H N 2.063 121.140 119.070 0.012 0.000 2.672 147 H HA 0.192 4.748 4.556 -0.000 0.000 0.277 147 H C 1.148 176.476 175.328 0.001 0.000 1.074 147 H CA 0.791 56.847 56.048 0.014 0.000 1.173 147 H CB 0.534 30.308 29.762 0.021 0.000 1.558 147 H HN 0.783 nan 8.280 nan 0.000 0.539 148 T N -3.088 111.497 114.554 0.051 0.000 2.993 148 T HA 0.142 4.492 4.350 -0.000 0.000 0.260 148 T C 0.497 175.191 174.700 -0.010 0.000 0.939 148 T CA -0.248 61.867 62.100 0.025 0.000 0.886 148 T CB 1.198 70.085 68.868 0.032 0.000 1.209 148 T HN -0.035 nan 8.240 nan 0.000 0.518 149 E N 2.343 122.533 120.200 -0.017 0.000 2.299 149 E HA 0.538 4.888 4.350 -0.000 0.000 0.265 149 E C -2.859 173.732 176.600 -0.015 0.000 0.911 149 E CA -2.321 54.067 56.400 -0.020 0.000 0.789 149 E CB 2.426 32.125 29.700 -0.000 0.000 1.246 149 E HN 0.199 nan 8.360 nan 0.000 0.427 150 P HA 0.498 nan 4.420 nan 0.000 0.284 150 P C -1.279 176.133 177.300 0.188 0.000 1.292 150 P CA -0.536 62.619 63.100 0.093 0.000 0.800 150 P CB 1.154 32.834 31.700 -0.034 0.000 1.188 151 A N -0.233 122.796 122.820 0.349 0.000 2.498 151 A HA 0.690 5.010 4.320 -0.000 0.000 0.298 151 A C -1.385 176.508 177.584 0.514 0.000 1.075 151 A CA -0.646 51.574 52.037 0.305 0.000 0.714 151 A CB 1.474 20.545 19.000 0.118 0.000 1.299 151 A HN 0.253 nan 8.150 nan 0.000 0.407 152 V N 1.539 121.654 119.914 0.335 0.000 2.668 152 V HA 0.696 4.816 4.120 -0.000 0.000 0.304 152 V C -0.190 175.955 176.094 0.085 0.000 1.071 152 V CA -0.316 62.104 62.300 0.200 0.000 0.894 152 V CB 1.830 33.616 31.823 -0.061 0.000 1.008 152 V HN 1.262 nan 8.190 nan 0.000 0.425 153 S N 4.271 120.084 115.700 0.189 0.000 2.599 153 S HA 0.901 5.371 4.470 -0.000 0.000 0.294 153 S C -1.168 173.501 174.600 0.116 0.000 1.094 153 S CA -0.835 57.448 58.200 0.138 0.000 0.931 153 S CB 2.390 65.777 63.200 0.311 0.000 1.093 153 S HN 0.694 nan 8.310 nan 0.000 0.488 154 L N 2.061 123.271 121.223 -0.021 0.000 2.313 154 L HA 0.568 4.908 4.340 -0.000 0.000 0.283 154 L C -1.038 175.783 176.870 -0.082 0.000 1.013 154 L CA -0.101 54.724 54.840 -0.025 0.000 0.816 154 L CB 0.898 42.906 42.059 -0.085 0.000 1.236 154 L HN 0.866 nan 8.230 nan 0.000 0.419 155 H N 5.613 124.602 119.070 -0.136 0.000 2.538 155 H HA 0.491 5.047 4.556 0.000 0.000 0.353 155 H C -1.321 173.764 175.328 -0.406 0.000 1.109 155 H CA -0.798 55.115 56.048 -0.225 0.000 1.192 155 H CB 2.717 32.331 29.762 -0.246 0.000 1.555 155 H HN 0.539 nan 8.280 nan 0.000 0.518 156 L N 3.743 124.784 121.223 -0.303 0.000 2.381 156 L HA 0.372 4.712 4.340 -0.000 0.000 0.274 156 L C -1.690 175.110 176.870 -0.117 0.000 0.988 156 L CA -0.727 53.944 54.840 -0.282 0.000 0.824 156 L CB 0.954 42.844 42.059 -0.283 0.000 1.263 156 L HN 0.476 nan 8.230 nan 0.000 0.410 157 Y N 2.652 123.072 120.300 0.199 0.000 2.425 157 Y HA 0.687 5.237 4.550 -0.000 0.000 0.344 157 Y C -0.091 175.977 175.900 0.280 0.000 0.969 157 Y CA -1.291 56.991 58.100 0.303 0.000 1.052 157 Y CB 2.318 40.935 38.460 0.261 0.000 1.215 157 Y HN 0.455 nan 8.280 nan 0.000 0.451 158 S N 4.241 120.271 115.700 0.550 0.000 2.689 158 S HA 0.625 5.095 4.470 -0.000 0.000 0.274 158 S C -3.156 171.707 174.600 0.438 0.000 1.176 158 S CA -1.372 57.102 58.200 0.457 0.000 1.014 158 S CB 1.289 64.732 63.200 0.405 0.000 1.071 158 S HN 0.258 nan 8.310 nan 0.000 0.478 159 P HA 0.333 nan 4.420 nan 0.000 0.273 159 P C -2.655 174.854 177.300 0.348 0.000 1.250 159 P CA -1.162 62.114 63.100 0.294 0.000 0.793 159 P CB -0.118 31.713 31.700 0.219 0.000 1.011 160 P HA 0.230 nan 4.420 nan 0.000 0.274 160 P C -1.103 176.346 177.300 0.248 0.000 1.237 160 P CA 0.111 63.333 63.100 0.203 0.000 0.793 160 P CB 0.276 32.036 31.700 0.100 0.000 0.977 161 F N -1.557 118.475 119.950 0.137 0.000 2.591 161 F HA 0.506 5.033 4.527 -0.000 0.000 0.309 161 F C 0.334 176.155 175.800 0.036 0.000 1.098 161 F CA -0.917 57.118 58.000 0.058 0.000 0.937 161 F CB 0.905 39.910 39.000 0.008 0.000 1.250 161 F HN 0.045 nan 8.300 nan 0.000 0.447 162 D N 0.524 121.009 120.400 0.141 0.000 2.327 162 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 162 D C 0.690 177.010 176.300 0.033 0.000 0.989 162 D CA 1.321 55.341 54.000 0.034 0.000 0.873 162 D CB 0.613 41.433 40.800 0.032 0.000 0.955 162 D HN 0.700 nan 8.370 nan 0.000 0.515 163 T N -1.139 113.485 114.554 0.116 0.000 2.906 163 T HA 0.622 4.972 4.350 -0.000 0.000 0.295 163 T C -0.096 174.605 174.700 0.001 0.000 1.075 163 T CA -0.888 61.224 62.100 0.020 0.000 1.005 163 T CB 2.321 71.158 68.868 -0.051 0.000 1.136 163 T HN 0.234 nan 8.240 nan 0.000 0.498 164 C N -0.010 119.208 119.300 -0.136 0.000 3.323 164 C HA 0.814 5.274 4.460 -0.000 0.000 0.324 164 C C -0.759 174.029 174.990 -0.337 0.000 1.428 164 C CA -1.131 57.734 59.018 -0.255 0.000 1.368 164 C CB 0.135 27.799 27.740 -0.127 0.000 1.731 164 C HN 1.165 nan 8.230 nan 0.000 0.455 165 H N 0.024 119.038 119.070 -0.093 0.000 2.472 165 H HA 0.694 5.250 4.556 -0.000 0.000 0.338 165 H C 0.115 175.294 175.328 -0.248 0.000 1.133 165 H CA 0.208 56.112 56.048 -0.239 0.000 1.216 165 H CB 1.632 31.178 29.762 -0.360 0.000 1.497 165 H HN 1.073 nan 8.280 nan 0.000 0.500 166 A N 3.520 126.204 122.820 -0.226 0.000 2.304 166 A HA 0.527 4.847 4.320 -0.000 0.000 0.323 166 A C -1.198 176.137 177.584 -0.415 0.000 1.195 166 A CA -0.510 51.441 52.037 -0.144 0.000 0.826 166 A CB 0.158 19.113 19.000 -0.075 0.000 1.184 166 A HN 0.546 nan 8.150 nan 0.000 0.496 167 F N 0.866 120.741 119.950 -0.125 0.000 2.450 167 F HA 0.380 4.907 4.527 0.000 0.000 0.332 167 F C 0.348 176.056 175.800 -0.153 0.000 1.093 167 F CA -0.396 57.499 58.000 -0.176 0.000 1.003 167 F CB 1.804 40.646 39.000 -0.264 0.000 1.151 167 F HN 0.598 nan 8.300 nan 0.000 0.474 168 D N 2.216 122.641 120.400 0.042 0.000 2.347 168 D HA 0.064 4.704 4.640 -0.000 0.000 0.235 168 D C 0.878 177.167 176.300 -0.017 0.000 1.149 168 D CA -0.010 54.001 54.000 0.018 0.000 0.850 168 D CB 1.189 42.025 40.800 0.061 0.000 1.061 168 D HN 0.632 nan 8.370 nan 0.000 0.487 169 Q N 3.238 122.988 119.800 -0.085 0.000 2.308 169 Q HA -0.193 4.147 4.340 -0.000 0.000 0.209 169 Q C 1.131 177.102 176.000 -0.048 0.000 0.985 169 Q CA 1.186 56.903 55.803 -0.143 0.000 0.881 169 Q CB 0.302 28.948 28.738 -0.153 0.000 0.917 169 Q HN 0.382 nan 8.270 nan 0.000 0.443 170 R N -0.997 119.497 120.500 -0.010 0.000 2.161 170 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 170 R C 1.927 178.239 176.300 0.019 0.000 1.055 170 R CA 1.606 57.711 56.100 0.009 0.000 0.996 170 R CB 0.024 30.330 30.300 0.011 0.000 0.901 170 R HN 0.453 nan 8.270 nan 0.000 0.456 171 T N -5.832 108.741 114.554 0.032 0.000 3.010 171 T HA 0.239 4.589 4.350 -0.000 0.000 0.253 171 T C 1.290 176.035 174.700 0.075 0.000 0.939 171 T CA 0.682 62.811 62.100 0.049 0.000 0.910 171 T CB 0.927 69.827 68.868 0.053 0.000 1.226 171 T HN 0.262 nan 8.240 nan 0.000 0.508 172 G N 1.464 110.316 108.800 0.088 0.000 2.175 172 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 172 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 172 G C -0.065 174.947 174.900 0.185 0.000 0.982 172 G CA 0.281 45.462 45.100 0.134 0.000 0.641 172 G HN 1.085 nan 8.290 nan 0.000 0.527 173 H N 1.624 120.713 119.070 0.032 0.000 2.897 173 H HA 0.529 5.085 4.556 -0.000 0.000 0.347 173 H C 0.750 175.997 175.328 -0.135 0.000 1.068 173 H CA 1.000 57.028 56.048 -0.033 0.000 1.426 173 H CB 0.511 30.246 29.762 -0.045 0.000 1.410 173 H HN 0.672 nan 8.280 nan 0.000 0.597 174 K N 3.075 122.897 120.400 -0.964 0.000 2.352 174 K HA 0.491 4.811 4.320 -0.000 0.000 0.240 174 K C -1.188 174.874 176.600 -0.897 0.000 1.017 174 K CA -1.206 54.486 56.287 -0.992 0.000 0.851 174 K CB 1.678 33.407 32.500 -1.284 0.000 1.261 174 K HN 0.799 nan 8.250 nan 0.000 0.451 175 N N 0.558 118.923 118.700 -0.557 0.000 2.367 175 N HA 0.163 4.903 4.740 -0.000 0.000 0.278 175 N C -1.694 173.749 175.510 -0.112 0.000 1.117 175 N CA -1.009 51.871 53.050 -0.283 0.000 0.867 175 N CB 2.021 40.413 38.487 -0.158 0.000 1.649 175 N HN 0.676 nan 8.380 nan 0.000 0.479 176 K N 0.677 121.081 120.400 0.007 0.000 2.326 176 K HA 0.359 4.679 4.320 -0.000 0.000 0.275 176 K C -1.030 175.550 176.600 -0.033 0.000 1.018 176 K CA -0.270 56.054 56.287 0.062 0.000 0.962 176 K CB 0.647 33.182 32.500 0.059 0.000 0.953 176 K HN 0.410 nan 8.250 nan 0.000 0.475 177 V N 3.134 123.008 119.914 -0.067 0.000 2.638 177 V HA 0.186 4.306 4.120 -0.000 0.000 0.306 177 V C -0.615 175.430 176.094 -0.081 0.000 1.052 177 V CA -0.889 61.366 62.300 -0.074 0.000 0.885 177 V CB 2.208 33.983 31.823 -0.080 0.000 0.999 177 V HN 0.864 nan 8.190 nan 0.000 0.424 178 T N 6.258 120.764 114.554 -0.079 0.000 2.780 178 T HA 0.434 4.784 4.350 -0.000 0.000 0.294 178 T C 0.012 174.635 174.700 -0.129 0.000 0.949 178 T CA -0.186 61.863 62.100 -0.085 0.000 1.074 178 T CB 0.673 69.498 68.868 -0.072 0.000 0.910 178 T HN 0.722 nan 8.240 nan 0.000 0.501 179 M N 3.488 122.992 119.600 -0.160 0.000 2.146 179 M HA 0.524 5.004 4.480 -0.000 0.000 0.357 179 M C 0.087 176.151 176.300 -0.394 0.000 1.261 179 M CA -0.262 54.876 55.300 -0.269 0.000 1.106 179 M CB 0.590 33.019 32.600 -0.285 0.000 1.612 179 M HN 0.544 nan 8.290 nan 0.000 0.470 180 T N 0.785 115.092 114.554 -0.412 0.000 2.950 180 T HA 0.727 5.077 4.350 -0.000 0.000 0.288 180 T C -0.718 173.655 174.700 -0.544 0.000 1.035 180 T CA -0.674 61.188 62.100 -0.396 0.000 1.028 180 T CB 1.018 69.770 68.868 -0.194 0.000 1.109 180 T HN 0.523 nan 8.240 nan 0.000 0.514 181 F N 0.326 120.226 119.950 -0.083 0.000 2.469 181 F HA 0.446 4.973 4.527 -0.000 0.000 0.332 181 F C 1.279 177.051 175.800 -0.048 0.000 1.103 181 F CA -1.089 56.861 58.000 -0.083 0.000 0.979 181 F CB 1.667 40.595 39.000 -0.120 0.000 1.137 181 F HN 0.885 nan 8.300 nan 0.000 0.463 182 H N 0.706 119.826 119.070 0.083 0.000 2.448 182 H HA 0.173 4.729 4.556 -0.000 0.000 0.292 182 H C 0.192 175.529 175.328 0.015 0.000 1.035 182 H CA 1.108 57.158 56.048 0.003 0.000 1.349 182 H CB 0.468 30.202 29.762 -0.047 0.000 1.425 182 H HN 0.440 nan 8.280 nan 0.000 0.539 183 S N -1.005 114.697 115.700 0.004 0.000 2.567 183 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 183 S C -1.635 172.858 174.600 -0.178 0.000 1.152 183 S CA -1.206 56.937 58.200 -0.096 0.000 0.835 183 S CB 2.435 65.603 63.200 -0.054 0.000 1.115 183 S HN 0.224 nan 8.310 nan 0.000 0.459 184 K N 1.098 121.338 120.400 -0.267 0.000 2.443 184 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 184 K C -1.243 175.083 176.600 -0.457 0.000 0.933 184 K CA -0.908 54.985 56.287 -0.657 0.000 0.792 184 K CB 0.943 32.959 32.500 -0.807 0.000 1.185 184 K HN 0.620 nan 8.250 nan 0.000 0.425 185 F N 1.397 121.391 119.950 0.074 0.000 3.090 185 F HA -0.254 4.273 4.527 -0.000 0.000 0.282 185 F C 1.060 176.938 175.800 0.128 0.000 0.923 185 F CA 1.195 59.305 58.000 0.184 0.000 0.977 185 F CB -2.405 36.634 39.000 0.066 0.000 0.954 185 F HN 1.059 nan 8.300 nan 0.000 0.695 186 G N -0.868 108.044 108.800 0.187 0.000 2.159 186 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 186 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 186 G C 0.076 174.983 174.900 0.013 0.000 0.977 186 G CA 0.070 45.174 45.100 0.006 0.000 0.652 186 G HN 0.583 nan 8.290 nan 0.000 0.531 187 I N 0.548 121.134 120.570 0.026 0.000 2.362 187 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 187 I C 0.630 176.718 176.117 -0.048 0.000 0.994 187 I CA -1.236 60.066 61.300 0.003 0.000 1.158 187 I CB 1.522 39.550 38.000 0.047 0.000 1.315 187 I HN 0.107 nan 8.210 nan 0.000 0.451 188 R N 4.635 125.092 120.500 -0.072 0.000 2.570 188 R HA 0.169 4.509 4.340 -0.000 0.000 0.277 188 R C 0.189 176.423 176.300 -0.111 0.000 1.039 188 R CA 0.131 56.143 56.100 -0.147 0.000 1.065 188 R CB 0.509 30.719 30.300 -0.149 0.000 0.964 188 R HN 0.778 nan 8.270 nan 0.000 0.428 189 T N 1.969 116.443 114.554 -0.132 0.000 2.810 189 T HA 0.542 4.892 4.350 -0.000 0.000 0.277 189 T C -1.601 173.062 174.700 -0.062 0.000 0.973 189 T CA -1.342 60.715 62.100 -0.073 0.000 0.949 189 T CB 0.471 69.313 68.868 -0.044 0.000 1.075 189 T HN 0.482 nan 8.240 nan 0.000 0.537 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 190 P CB 0.000 31.694 31.700 -0.009 0.000 0.726