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 166l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFANSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.777 176.300 -0.872 0.000 1.140 1 M CA 0.000 54.776 55.300 -0.873 0.000 0.988 1 M CB 0.000 31.684 32.600 -1.526 0.000 1.302 2 N N 2.277 120.557 118.700 -0.698 0.000 3.039 2 N HA 0.490 5.229 4.740 -0.001 0.000 0.257 2 N C -0.074 175.287 175.510 -0.248 0.000 1.497 2 N CA -0.744 52.117 53.050 -0.315 0.000 0.861 2 N CB 0.288 38.749 38.487 -0.043 0.000 1.479 2 N HN 0.565 nan 8.380 nan 0.000 0.547 3 I N -0.247 120.289 120.570 -0.058 0.000 2.194 3 I HA -0.076 4.093 4.170 -0.001 0.000 0.246 3 I C 1.185 177.141 176.117 -0.267 0.000 1.093 3 I CA 1.513 62.711 61.300 -0.170 0.000 1.355 3 I CB -0.553 37.294 38.000 -0.256 0.000 1.046 3 I HN 0.606 nan 8.210 nan 0.000 0.413 4 F N 0.911 120.781 119.950 -0.134 0.000 2.102 4 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 4 F C 2.500 178.331 175.800 0.051 0.000 1.105 4 F CA 1.839 59.793 58.000 -0.077 0.000 1.239 4 F CB -0.757 38.170 39.000 -0.121 0.000 0.991 4 F HN 0.123 nan 8.300 nan 0.000 0.474 5 E N -0.237 120.030 120.200 0.112 0.000 2.150 5 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 5 E C 2.182 178.736 176.600 -0.076 0.000 0.985 5 E CA 1.122 57.523 56.400 0.001 0.000 0.814 5 E CB -0.262 29.361 29.700 -0.129 0.000 0.752 5 E HN 0.432 nan 8.360 nan 0.000 0.466 6 M N 0.651 120.129 119.600 -0.203 0.000 2.099 6 M HA -0.159 4.320 4.480 -0.001 0.000 0.262 6 M C 2.078 178.324 176.300 -0.089 0.000 1.067 6 M CA 1.480 56.597 55.300 -0.306 0.000 1.124 6 M CB 0.037 32.401 32.600 -0.394 0.000 1.353 6 M HN 0.133 nan 8.290 nan 0.000 0.410 7 L N -0.223 120.962 121.223 -0.063 0.000 2.141 7 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 7 L C 2.599 179.447 176.870 -0.036 0.000 1.094 7 L CA 1.097 55.905 54.840 -0.054 0.000 0.763 7 L CB -0.546 41.412 42.059 -0.169 0.000 0.908 7 L HN 0.349 nan 8.230 nan 0.000 0.437 8 R N 0.654 121.166 120.500 0.020 0.000 2.115 8 R HA -0.127 4.212 4.340 -0.001 0.000 0.230 8 R C 2.053 178.343 176.300 -0.016 0.000 1.111 8 R CA 1.403 57.465 56.100 -0.064 0.000 0.976 8 R CB -0.309 30.002 30.300 0.019 0.000 0.870 8 R HN 0.265 nan 8.270 nan 0.000 0.445 9 I N 0.506 121.103 120.570 0.045 0.000 2.252 9 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 9 I C 1.423 177.594 176.117 0.089 0.000 1.102 9 I CA 1.371 62.721 61.300 0.083 0.000 1.385 9 I CB -0.230 37.874 38.000 0.174 0.000 1.064 9 I HN 0.196 nan 8.210 nan 0.000 0.414 10 D N 0.435 120.912 120.400 0.129 0.000 2.144 10 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 10 D C 2.064 178.420 176.300 0.094 0.000 0.978 10 D CA 1.112 55.192 54.000 0.133 0.000 0.833 10 D CB -0.047 40.871 40.800 0.197 0.000 0.961 10 D HN 0.333 nan 8.370 nan 0.000 0.470 11 E N -0.066 120.170 120.200 0.061 0.000 2.307 11 E HA 0.226 4.575 4.350 -0.001 0.000 0.195 11 E C 1.322 177.935 176.600 0.022 0.000 0.975 11 E CA 0.474 56.920 56.400 0.076 0.000 0.878 11 E CB 0.727 30.473 29.700 0.077 0.000 0.845 11 E HN 0.198 nan 8.360 nan 0.000 0.488 12 G N 1.464 110.247 108.800 -0.029 0.000 2.828 12 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.463 12 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.463 12 G C -0.982 173.872 174.900 -0.077 0.000 1.394 12 G CA -0.164 44.901 45.100 -0.059 0.000 0.862 12 G HN 0.183 nan 8.290 nan 0.000 0.540 13 L N -0.042 121.132 121.223 -0.082 0.000 2.439 13 L HA 0.879 5.218 4.340 -0.001 0.000 0.270 13 L C -0.073 176.756 176.870 -0.070 0.000 0.972 13 L CA -0.659 54.146 54.840 -0.058 0.000 0.836 13 L CB 1.575 43.606 42.059 -0.047 0.000 1.255 13 L HN 0.779 nan 8.230 nan 0.000 0.404 14 R N 5.734 126.216 120.500 -0.030 0.000 2.532 14 R HA 0.448 4.787 4.340 -0.001 0.000 0.297 14 R C -0.155 176.204 176.300 0.098 0.000 0.984 14 R CA -0.693 55.389 56.100 -0.030 0.000 0.884 14 R CB 1.809 31.961 30.300 -0.246 0.000 1.182 14 R HN 0.722 nan 8.270 nan 0.000 0.442 15 L N 1.157 122.420 121.223 0.066 0.000 2.592 15 L HA 0.225 4.564 4.340 -0.001 0.000 0.227 15 L C 0.708 177.633 176.870 0.092 0.000 1.127 15 L CA 0.582 55.467 54.840 0.075 0.000 0.884 15 L CB -0.033 42.051 42.059 0.042 0.000 1.065 15 L HN 0.343 nan 8.230 nan 0.000 0.457 16 K N 1.120 121.595 120.400 0.126 0.000 2.371 16 K HA 0.400 4.720 4.320 -0.001 0.000 0.251 16 K C -0.294 176.435 176.600 0.215 0.000 0.934 16 K CA -0.866 55.498 56.287 0.128 0.000 0.798 16 K CB 2.225 34.780 32.500 0.091 0.000 1.204 16 K HN -0.142 nan 8.250 nan 0.000 0.427 17 I N 4.779 125.440 120.570 0.153 0.000 2.996 17 I HA -0.192 3.977 4.170 -0.001 0.000 0.311 17 I C -0.175 176.112 176.117 0.283 0.000 1.219 17 I CA 0.829 62.222 61.300 0.156 0.000 1.452 17 I CB -0.270 37.755 38.000 0.042 0.000 1.319 17 I HN 0.535 nan 8.210 nan 0.000 0.564 18 Y N 4.016 124.425 120.300 0.183 0.000 2.644 18 Y HA 0.665 5.214 4.550 -0.001 0.000 0.338 18 Y C -1.216 174.784 175.900 0.167 0.000 1.119 18 Y CA -1.682 56.514 58.100 0.160 0.000 1.060 18 Y CB 0.931 39.446 38.460 0.092 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.472 19 K N 2.344 122.871 120.400 0.211 0.000 2.185 19 K HA 0.227 4.547 4.320 -0.001 0.000 0.269 19 K C -0.860 175.810 176.600 0.116 0.000 0.987 19 K CA -0.848 55.430 56.287 -0.015 0.000 0.865 19 K CB 1.140 33.566 32.500 -0.123 0.000 1.090 19 K HN 0.825 nan 8.250 nan 0.000 0.450 20 D N 0.865 121.264 120.400 -0.002 0.000 2.356 20 D HA -0.101 4.538 4.640 -0.001 0.000 0.258 20 D C 1.189 177.509 176.300 0.033 0.000 1.279 20 D CA -0.122 53.939 54.000 0.102 0.000 1.016 20 D CB 0.026 40.873 40.800 0.078 0.000 1.107 20 D HN 0.583 nan 8.370 nan 0.000 0.544 21 T N -3.110 111.472 114.554 0.047 0.000 2.897 21 T HA -0.164 4.185 4.350 -0.001 0.000 0.271 21 T C 1.045 175.698 174.700 -0.078 0.000 1.084 21 T CA 1.054 63.155 62.100 0.001 0.000 1.123 21 T CB -0.238 68.649 68.868 0.031 0.000 0.865 21 T HN 0.428 nan 8.240 nan 0.000 0.496 22 E N 0.745 120.843 120.200 -0.170 0.000 2.474 22 E HA 0.268 4.617 4.350 -0.001 0.000 0.195 22 E C 1.539 177.774 176.600 -0.609 0.000 1.039 22 E CA 0.533 56.706 56.400 -0.378 0.000 0.881 22 E CB 0.325 29.732 29.700 -0.489 0.000 0.970 22 E HN 0.729 nan 8.360 nan 0.000 0.486 23 G N 1.303 109.844 108.800 -0.432 0.000 2.131 23 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.223 23 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.223 23 G C -0.409 174.243 174.900 -0.413 0.000 0.990 23 G CA -0.159 44.715 45.100 -0.377 0.000 0.671 23 G HN 0.112 nan 8.290 nan 0.000 0.521 24 Y N -0.387 119.786 120.300 -0.213 0.000 2.361 24 Y HA 0.639 5.189 4.550 -0.001 0.000 0.332 24 Y C 0.692 176.420 175.900 -0.286 0.000 1.101 24 Y CA -2.162 55.783 58.100 -0.259 0.000 1.137 24 Y CB 0.586 38.965 38.460 -0.135 0.000 1.207 24 Y HN 0.165 nan 8.280 nan 0.000 0.463 25 Y N 1.555 121.902 120.300 0.078 0.000 2.721 25 Y HA 0.220 4.770 4.550 -0.001 0.000 0.329 25 Y C 0.706 176.514 175.900 -0.153 0.000 1.211 25 Y CA 0.347 58.413 58.100 -0.057 0.000 1.512 25 Y CB -0.048 38.398 38.460 -0.024 0.000 1.249 25 Y HN 0.514 nan 8.280 nan 0.000 0.549 26 T N 4.417 118.853 114.554 -0.196 0.000 2.841 26 T HA 0.738 5.087 4.350 -0.001 0.000 0.296 26 T C -1.250 173.186 174.700 -0.440 0.000 1.166 26 T CA -0.725 61.136 62.100 -0.397 0.000 1.007 26 T CB 2.146 70.588 68.868 -0.710 0.000 1.253 26 T HN 0.500 nan 8.240 nan 0.000 0.511 27 I N -0.598 119.907 120.570 -0.109 0.000 3.093 27 I HA 0.578 4.747 4.170 -0.001 0.000 0.308 27 I C 0.534 176.824 176.117 0.290 0.000 1.303 27 I CA 0.432 61.831 61.300 0.165 0.000 0.975 27 I CB 1.595 39.676 38.000 0.135 0.000 1.286 27 I HN 0.924 nan 8.210 nan 0.000 0.459 28 G N 4.390 113.364 108.800 0.289 0.000 2.536 28 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.280 28 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.280 28 G C -0.095 174.907 174.900 0.171 0.000 1.152 28 G CA 0.361 45.573 45.100 0.186 0.000 0.970 28 G HN 0.771 nan 8.290 nan 0.000 0.549 29 I N 2.662 123.287 120.570 0.091 0.000 2.448 29 I HA 0.485 4.654 4.170 -0.001 0.000 0.284 29 I C 1.363 177.579 176.117 0.164 0.000 1.135 29 I CA 0.750 62.017 61.300 -0.055 0.000 1.207 29 I CB 0.298 37.932 38.000 -0.609 0.000 1.548 29 I HN 1.819 nan 8.210 nan 0.000 0.543 30 G N 2.723 111.693 108.800 0.283 0.000 2.179 30 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.257 30 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.257 30 G C 0.162 175.176 174.900 0.190 0.000 1.010 30 G CA 0.034 45.325 45.100 0.319 0.000 0.736 30 G HN 0.736 nan 8.290 nan 0.000 0.513 31 H N -0.320 118.813 119.070 0.104 0.000 2.846 31 H HA 0.526 5.082 4.556 -0.001 0.000 0.278 31 H C 0.674 175.979 175.328 -0.038 0.000 1.117 31 H CA -0.754 55.308 56.048 0.022 0.000 1.406 31 H CB 0.448 30.255 29.762 0.074 0.000 1.445 31 H HN 0.387 nan 8.280 nan 0.000 0.469 32 L N 5.706 126.652 121.223 -0.462 0.000 2.462 32 L HA 0.076 4.416 4.340 -0.001 0.000 0.272 32 L C -0.174 176.517 176.870 -0.298 0.000 1.166 32 L CA 0.422 55.082 54.840 -0.301 0.000 0.880 32 L CB 0.304 42.210 42.059 -0.256 0.000 1.142 32 L HN 0.863 nan 8.230 nan 0.000 0.473 33 L N 3.145 124.311 121.223 -0.095 0.000 2.200 33 L HA 0.252 4.591 4.340 -0.001 0.000 0.200 33 L C 0.838 177.686 176.870 -0.036 0.000 1.072 33 L CA 0.795 55.629 54.840 -0.011 0.000 0.787 33 L CB -0.066 42.030 42.059 0.061 0.000 0.957 33 L HN 0.806 nan 8.230 nan 0.000 0.459 34 T N -1.914 112.625 114.554 -0.026 0.000 2.886 34 T HA 0.212 4.561 4.350 -0.001 0.000 0.330 34 T C -0.435 174.195 174.700 -0.117 0.000 1.488 34 T CA -0.645 61.420 62.100 -0.057 0.000 1.054 34 T CB 1.523 70.401 68.868 0.017 0.000 1.348 34 T HN -0.009 nan 8.240 nan 0.000 0.489 35 K N 1.135 121.381 120.400 -0.256 0.000 2.393 35 K HA 0.205 4.524 4.320 -0.001 0.000 0.193 35 K C 1.025 177.573 176.600 -0.085 0.000 1.026 35 K CA -0.031 55.972 56.287 -0.472 0.000 1.064 35 K CB 0.338 32.361 32.500 -0.795 0.000 0.833 35 K HN 0.559 nan 8.250 nan 0.000 0.521 36 S N 1.412 117.114 115.700 0.004 0.000 2.585 36 S HA 0.121 4.590 4.470 -0.001 0.000 0.273 36 S C -1.847 172.857 174.600 0.173 0.000 1.339 36 S CA -1.174 57.070 58.200 0.073 0.000 1.028 36 S CB 0.800 64.030 63.200 0.050 0.000 0.906 36 S HN -0.134 nan 8.310 nan 0.000 0.528 37 P HA 0.120 nan 4.420 nan 0.000 0.241 37 P C 0.140 177.616 177.300 0.293 0.000 1.191 37 P CA 0.317 63.529 63.100 0.187 0.000 0.771 37 P CB 0.002 31.768 31.700 0.110 0.000 0.929 38 S N 0.355 116.186 115.700 0.219 0.000 2.448 38 S HA 0.148 4.618 4.470 -0.001 0.000 0.279 38 S C 1.066 175.670 174.600 0.008 0.000 1.195 38 S CA -0.620 57.656 58.200 0.126 0.000 1.051 38 S CB -0.104 63.129 63.200 0.055 0.000 0.948 38 S HN -0.119 nan 8.310 nan 0.000 0.493 39 L N 6.151 127.300 121.223 -0.124 0.000 2.201 39 L HA 0.044 4.384 4.340 -0.001 0.000 0.212 39 L C 1.853 178.557 176.870 -0.277 0.000 1.105 39 L CA 1.680 56.233 54.840 -0.480 0.000 0.775 39 L CB -0.498 41.347 42.059 -0.357 0.000 0.913 39 L HN 0.661 nan 8.230 nan 0.000 0.440 40 N N -0.061 118.559 118.700 -0.132 0.000 2.216 40 N HA -0.069 4.671 4.740 -0.001 0.000 0.183 40 N C 1.810 177.272 175.510 -0.079 0.000 1.017 40 N CA 1.280 54.276 53.050 -0.089 0.000 0.861 40 N CB -0.138 38.321 38.487 -0.046 0.000 0.986 40 N HN 0.493 nan 8.380 nan 0.000 0.428 41 A N 1.164 123.947 122.820 -0.062 0.000 1.933 41 A HA 0.037 4.357 4.320 -0.001 0.000 0.218 41 A C 2.340 179.892 177.584 -0.053 0.000 1.175 41 A CA 1.712 53.727 52.037 -0.036 0.000 0.628 41 A CB -0.525 18.473 19.000 -0.003 0.000 0.814 41 A HN 0.312 nan 8.150 nan 0.000 0.444 42 A N -0.170 122.580 122.820 -0.116 0.000 1.968 42 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 42 A C 2.049 179.569 177.584 -0.107 0.000 1.169 42 A CA 1.603 53.565 52.037 -0.125 0.000 0.638 42 A CB -0.321 18.490 19.000 -0.314 0.000 0.812 42 A HN 0.535 nan 8.150 nan 0.000 0.446 43 K N -0.406 119.918 120.400 -0.127 0.000 2.217 43 K HA -0.043 4.277 4.320 -0.001 0.000 0.202 43 K C 2.276 178.849 176.600 -0.044 0.000 1.051 43 K CA 1.163 57.402 56.287 -0.081 0.000 0.952 43 K CB -0.108 32.345 32.500 -0.079 0.000 0.736 43 K HN 0.418 nan 8.250 nan 0.000 0.453 44 S N 0.810 116.485 115.700 -0.042 0.000 2.377 44 S HA -0.090 4.379 4.470 -0.001 0.000 0.223 44 S C 1.783 176.376 174.600 -0.012 0.000 1.030 44 S CA 0.899 59.084 58.200 -0.024 0.000 0.970 44 S CB 0.015 63.201 63.200 -0.023 0.000 0.830 44 S HN 0.161 nan 8.310 nan 0.000 0.473 45 E N 1.063 121.258 120.200 -0.009 0.000 2.106 45 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 45 E C 2.031 178.643 176.600 0.021 0.000 0.984 45 E CA 0.670 57.076 56.400 0.010 0.000 0.806 45 E CB -0.551 29.160 29.700 0.017 0.000 0.750 45 E HN 0.468 nan 8.360 nan 0.000 0.458 46 L N 1.696 122.925 121.223 0.011 0.000 2.017 46 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 46 L C 1.516 178.387 176.870 0.001 0.000 1.073 46 L CA 1.884 56.733 54.840 0.014 0.000 0.745 46 L CB -0.418 41.644 42.059 0.005 0.000 0.894 46 L HN -0.100 nan 8.230 nan 0.000 0.432 47 D N -0.336 120.061 120.400 -0.004 0.000 2.144 47 D HA -0.220 4.419 4.640 -0.001 0.000 0.199 47 D C 2.110 178.408 176.300 -0.003 0.000 0.984 47 D CA 1.379 55.375 54.000 -0.006 0.000 0.834 47 D CB -0.054 40.741 40.800 -0.008 0.000 0.955 47 D HN 0.449 nan 8.370 nan 0.000 0.465 48 K N 0.686 121.086 120.400 0.000 0.000 2.097 48 K HA -0.033 4.286 4.320 -0.001 0.000 0.205 48 K C 1.910 178.513 176.600 0.005 0.000 1.050 48 K CA 1.200 57.489 56.287 0.003 0.000 0.938 48 K CB 0.031 32.534 32.500 0.006 0.000 0.718 48 K HN 0.007 nan 8.250 nan 0.000 0.442 49 A N 0.916 123.740 122.820 0.007 0.000 1.929 49 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 49 A C 1.900 179.469 177.584 -0.026 0.000 1.176 49 A CA 0.936 52.970 52.037 -0.005 0.000 0.628 49 A CB -0.195 18.800 19.000 -0.009 0.000 0.816 49 A HN 0.304 nan 8.150 nan 0.000 0.444 50 I N -1.442 119.114 120.570 -0.023 0.000 3.035 50 I HA 0.133 4.302 4.170 -0.001 0.000 0.271 50 I C 1.724 177.835 176.117 -0.010 0.000 1.190 50 I CA 1.253 62.541 61.300 -0.020 0.000 1.472 50 I CB -1.327 36.662 38.000 -0.018 0.000 1.116 50 I HN 0.500 nan 8.210 nan 0.000 0.443 51 G N 2.994 111.790 108.800 -0.007 0.000 2.171 51 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.238 51 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.238 51 G C 0.344 175.242 174.900 -0.003 0.000 1.039 51 G CA 0.500 45.598 45.100 -0.004 0.000 0.759 51 G HN 0.606 nan 8.290 nan 0.000 0.501 52 R N -2.195 118.302 120.500 -0.004 0.000 2.741 52 R HA 0.474 4.813 4.340 -0.001 0.000 0.274 52 R C -1.088 175.209 176.300 -0.004 0.000 1.029 52 R CA -0.955 55.143 56.100 -0.003 0.000 0.880 52 R CB 0.162 30.460 30.300 -0.002 0.000 1.264 52 R HN 0.009 nan 8.270 nan 0.000 0.465 53 N N 0.761 119.459 118.700 -0.004 0.000 2.421 53 N HA 0.035 4.774 4.740 -0.001 0.000 0.260 53 N C 0.682 176.190 175.510 -0.004 0.000 1.173 53 N CA 0.326 53.373 53.050 -0.005 0.000 0.960 53 N CB 1.180 39.665 38.487 -0.004 0.000 1.273 53 N HN 0.658 nan 8.380 nan 0.000 0.497 54 T N -0.057 114.494 114.554 -0.005 0.000 3.035 54 T HA -0.004 4.345 4.350 -0.001 0.000 0.259 54 T C 1.068 175.767 174.700 -0.002 0.000 1.078 54 T CA 0.237 62.336 62.100 -0.002 0.000 1.132 54 T CB -0.089 68.778 68.868 -0.000 0.000 0.900 54 T HN 0.493 nan 8.240 nan 0.000 0.480 55 N N 0.929 119.625 118.700 -0.007 0.000 2.753 55 N HA -0.173 4.566 4.740 -0.001 0.000 0.251 55 N C 0.927 176.432 175.510 -0.008 0.000 1.097 55 N CA 1.617 54.662 53.050 -0.009 0.000 0.786 55 N CB -1.589 36.896 38.487 -0.004 0.000 1.137 55 N HN 1.269 nan 8.380 nan 0.000 0.566 56 G N -2.900 105.895 108.800 -0.008 0.000 2.141 56 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.231 56 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.231 56 G C -0.242 174.670 174.900 0.020 0.000 0.984 56 G CA 0.252 45.350 45.100 -0.003 0.000 0.660 56 G HN 0.957 nan 8.290 nan 0.000 0.525 57 V N 1.470 121.395 119.914 0.019 0.000 2.709 57 V HA 0.809 4.929 4.120 -0.001 0.000 0.308 57 V C 0.351 176.459 176.094 0.024 0.000 1.062 57 V CA -0.431 61.886 62.300 0.028 0.000 0.901 57 V CB 1.983 33.819 31.823 0.022 0.000 1.003 57 V HN 0.807 nan 8.190 nan 0.000 0.425 58 I N 0.719 121.307 120.570 0.031 0.000 3.145 58 I HA 0.901 5.071 4.170 -0.001 0.000 0.313 58 I C 0.213 176.345 176.117 0.025 0.000 1.122 58 I CA -0.621 60.694 61.300 0.024 0.000 0.987 58 I CB 2.572 40.587 38.000 0.025 0.000 1.236 58 I HN 0.660 nan 8.210 nan 0.000 0.453 59 T N -0.857 113.709 114.554 0.020 0.000 2.862 59 T HA 0.311 4.660 4.350 -0.001 0.000 0.276 59 T C 0.785 175.500 174.700 0.025 0.000 0.974 59 T CA -0.429 61.683 62.100 0.019 0.000 0.966 59 T CB 1.714 70.591 68.868 0.014 0.000 1.072 59 T HN 0.911 nan 8.240 nan 0.000 0.538 60 K N 0.083 120.496 120.400 0.022 0.000 2.063 60 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 60 K C 1.501 178.121 176.600 0.034 0.000 1.048 60 K CA 1.829 58.132 56.287 0.027 0.000 0.928 60 K CB -0.364 32.147 32.500 0.019 0.000 0.713 60 K HN 0.591 nan 8.250 nan 0.000 0.442 61 D N 0.670 121.086 120.400 0.026 0.000 2.117 61 D HA -0.138 4.501 4.640 -0.001 0.000 0.197 61 D C 1.663 177.983 176.300 0.033 0.000 0.987 61 D CA 1.224 55.240 54.000 0.026 0.000 0.829 61 D CB -0.025 40.784 40.800 0.015 0.000 0.961 61 D HN 0.361 nan 8.370 nan 0.000 0.460 62 E N 0.231 120.447 120.200 0.026 0.000 2.110 62 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 62 E C 2.047 178.666 176.600 0.032 0.000 0.988 62 E CA 0.948 57.361 56.400 0.020 0.000 0.804 62 E CB -0.020 29.686 29.700 0.010 0.000 0.745 62 E HN 0.204 nan 8.360 nan 0.000 0.458 63 A N 1.255 124.104 122.820 0.048 0.000 1.898 63 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 63 A C 1.900 179.566 177.584 0.136 0.000 1.181 63 A CA 1.397 53.478 52.037 0.073 0.000 0.620 63 A CB -0.350 18.689 19.000 0.066 0.000 0.819 63 A HN 0.142 nan 8.150 nan 0.000 0.442 64 E N -0.623 119.659 120.200 0.136 0.000 2.204 64 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 64 E C 2.031 178.749 176.600 0.196 0.000 0.989 64 E CA 1.235 57.761 56.400 0.210 0.000 0.824 64 E CB -0.058 29.723 29.700 0.136 0.000 0.756 64 E HN 0.666 nan 8.360 nan 0.000 0.477 65 K N 0.883 121.352 120.400 0.115 0.000 2.062 65 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 65 K C 2.052 178.716 176.600 0.107 0.000 1.051 65 K CA 0.703 57.042 56.287 0.086 0.000 0.941 65 K CB 0.039 32.563 32.500 0.041 0.000 0.719 65 K HN 0.067 nan 8.250 nan 0.000 0.440 66 L N 0.367 121.641 121.223 0.086 0.000 2.083 66 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 66 L C 2.425 179.456 176.870 0.270 0.000 1.083 66 L CA 0.939 55.807 54.840 0.047 0.000 0.752 66 L CB -0.488 41.484 42.059 -0.145 0.000 0.899 66 L HN 0.229 nan 8.230 nan 0.000 0.433 67 F N 1.489 121.535 119.950 0.160 0.000 2.102 67 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 67 F C 2.452 178.440 175.800 0.313 0.000 1.105 67 F CA 1.447 59.613 58.000 0.277 0.000 1.239 67 F CB -0.581 38.572 39.000 0.255 0.000 0.991 67 F HN 0.107 nan 8.300 nan 0.000 0.474 68 N N 0.593 119.430 118.700 0.230 0.000 2.094 68 N HA -0.217 4.522 4.740 -0.001 0.000 0.191 68 N C 1.842 177.436 175.510 0.140 0.000 1.023 68 N CA 1.725 54.868 53.050 0.156 0.000 0.857 68 N CB -0.560 37.977 38.487 0.084 0.000 1.013 68 N HN 0.537 nan 8.380 nan 0.000 0.426 69 Q N 0.205 120.092 119.800 0.146 0.000 2.079 69 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 69 Q C 1.071 177.158 176.000 0.144 0.000 0.974 69 Q CA 1.052 56.928 55.803 0.122 0.000 0.840 69 Q CB 0.030 28.830 28.738 0.104 0.000 0.898 69 Q HN 0.339 nan 8.270 nan 0.000 0.430 70 D N -0.176 120.364 120.400 0.234 0.000 2.149 70 D HA -0.090 4.549 4.640 -0.001 0.000 0.201 70 D C 1.969 178.433 176.300 0.273 0.000 0.972 70 D CA 0.710 54.869 54.000 0.265 0.000 0.835 70 D CB -0.015 41.027 40.800 0.403 0.000 0.966 70 D HN 0.032 nan 8.370 nan 0.000 0.476 71 V N 1.142 121.173 119.914 0.193 0.000 2.307 71 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 71 V C 2.160 178.245 176.094 -0.016 0.000 1.045 71 V CA 1.850 64.127 62.300 -0.038 0.000 1.024 71 V CB -0.411 31.073 31.823 -0.566 0.000 0.651 71 V HN 0.083 nan 8.190 nan 0.000 0.449 72 D N 0.199 120.612 120.400 0.023 0.000 2.123 72 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 72 D C 2.116 178.427 176.300 0.018 0.000 0.992 72 D CA 1.596 55.612 54.000 0.026 0.000 0.833 72 D CB -0.170 40.660 40.800 0.051 0.000 0.954 72 D HN 0.365 nan 8.370 nan 0.000 0.455 73 A N 0.443 123.285 122.820 0.037 0.000 1.902 73 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 73 A C 2.376 179.962 177.584 0.002 0.000 1.181 73 A CA 2.296 54.345 52.037 0.019 0.000 0.623 73 A CB -1.039 17.979 19.000 0.030 0.000 0.818 73 A HN 0.318 nan 8.150 nan 0.000 0.443 74 A N -0.526 122.310 122.820 0.026 0.000 1.877 74 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 74 A C 2.246 179.801 177.584 -0.048 0.000 1.186 74 A CA 1.856 53.903 52.037 0.016 0.000 0.620 74 A CB -0.985 18.080 19.000 0.108 0.000 0.822 74 A HN 0.399 nan 8.150 nan 0.000 0.443 75 V N -0.185 119.691 119.914 -0.064 0.000 2.261 75 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 75 V C 2.628 178.626 176.094 -0.159 0.000 1.047 75 V CA 2.338 64.552 62.300 -0.143 0.000 1.015 75 V CB -0.816 30.949 31.823 -0.098 0.000 0.642 75 V HN 0.527 nan 8.190 nan 0.000 0.446 76 R N -0.042 120.406 120.500 -0.086 0.000 2.105 76 R HA -0.125 4.214 4.340 -0.001 0.000 0.239 76 R C 2.426 178.679 176.300 -0.079 0.000 1.135 76 R CA 1.431 57.488 56.100 -0.073 0.000 0.967 76 R CB -0.769 29.510 30.300 -0.036 0.000 0.861 76 R HN 0.623 nan 8.270 nan 0.000 0.442 77 G N 0.845 109.603 108.800 -0.070 0.000 2.421 77 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 77 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 77 G C 1.413 176.263 174.900 -0.084 0.000 1.171 77 G CA 0.560 45.622 45.100 -0.062 0.000 0.775 77 G HN 0.178 nan 8.290 nan 0.000 0.543 78 I N 0.513 121.004 120.570 -0.131 0.000 2.163 78 I HA -0.163 4.006 4.170 -0.001 0.000 0.243 78 I C 2.666 178.683 176.117 -0.167 0.000 1.085 78 I CA 0.831 62.031 61.300 -0.167 0.000 1.347 78 I CB -0.168 37.641 38.000 -0.318 0.000 1.044 78 I HN 0.130 nan 8.210 nan 0.000 0.408 79 L N -0.140 120.961 121.223 -0.204 0.000 2.191 79 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 79 L C 2.505 179.335 176.870 -0.065 0.000 1.103 79 L CA 1.160 55.918 54.840 -0.137 0.000 0.769 79 L CB -0.540 41.442 42.059 -0.129 0.000 0.908 79 L HN 0.196 nan 8.230 nan 0.000 0.438 80 R N -0.524 119.941 120.500 -0.059 0.000 2.246 80 R HA 0.039 4.378 4.340 -0.001 0.000 0.199 80 R C 0.741 177.026 176.300 -0.026 0.000 0.984 80 R CA -0.111 55.968 56.100 -0.034 0.000 1.015 80 R CB -0.003 30.278 30.300 -0.032 0.000 0.930 80 R HN 0.244 nan 8.270 nan 0.000 0.475 81 N N 0.922 119.604 118.700 -0.031 0.000 2.411 81 N HA 0.044 4.784 4.740 -0.001 0.000 0.259 81 N C 0.440 175.947 175.510 -0.005 0.000 1.103 81 N CA 0.101 53.140 53.050 -0.018 0.000 0.954 81 N CB 1.656 40.131 38.487 -0.020 0.000 1.085 81 N HN 0.050 nan 8.380 nan 0.000 0.485 82 A N 4.876 127.696 122.820 -0.000 0.000 2.019 82 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 82 A C 1.909 179.501 177.584 0.013 0.000 1.164 82 A CA 1.204 53.245 52.037 0.007 0.000 0.644 82 A CB -0.021 18.982 19.000 0.005 0.000 0.805 82 A HN 0.739 nan 8.150 nan 0.000 0.449 83 K N -0.763 119.645 120.400 0.013 0.000 2.262 83 K HA 0.194 4.513 4.320 -0.001 0.000 0.200 83 K C 1.573 178.191 176.600 0.029 0.000 1.049 83 K CA 0.652 56.950 56.287 0.019 0.000 0.979 83 K CB -0.078 32.433 32.500 0.018 0.000 0.773 83 K HN 0.476 nan 8.250 nan 0.000 0.474 84 L N 0.579 121.818 121.223 0.027 0.000 2.253 84 L HA 0.023 4.362 4.340 -0.001 0.000 0.205 84 L C 2.500 179.415 176.870 0.075 0.000 1.078 84 L CA 0.503 55.369 54.840 0.044 0.000 0.805 84 L CB -0.279 41.791 42.059 0.018 0.000 0.963 84 L HN 0.064 nan 8.230 nan 0.000 0.459 85 K N 0.918 121.348 120.400 0.050 0.000 2.044 85 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 85 K C -0.548 176.132 176.600 0.133 0.000 1.049 85 K CA 1.708 58.042 56.287 0.079 0.000 0.927 85 K CB -0.747 31.774 32.500 0.035 0.000 0.713 85 K HN 0.159 nan 8.250 nan 0.000 0.443 86 P HA -0.128 nan 4.420 nan 0.000 0.216 86 P C 1.541 178.895 177.300 0.091 0.000 1.153 86 P CA 1.055 64.201 63.100 0.076 0.000 0.848 86 P CB -0.058 31.670 31.700 0.046 0.000 0.787 87 V N -0.823 119.152 119.914 0.101 0.000 2.261 87 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 87 V C 2.528 178.712 176.094 0.149 0.000 1.047 87 V CA 1.898 64.263 62.300 0.108 0.000 1.015 87 V CB -1.667 30.215 31.823 0.098 0.000 0.642 87 V HN -0.020 nan 8.190 nan 0.000 0.446 88 Y N 1.440 121.772 120.300 0.053 0.000 2.151 88 Y HA -0.282 4.266 4.550 -0.003 0.000 0.284 88 Y C 2.367 178.298 175.900 0.050 0.000 1.166 88 Y CA 2.155 60.289 58.100 0.056 0.000 1.163 88 Y CB -0.345 38.138 38.460 0.039 0.000 0.974 88 Y HN 0.309 nan 8.280 nan 0.000 0.511 89 D N -0.939 119.567 120.400 0.176 0.000 2.219 89 D HA -0.145 4.495 4.640 -0.001 0.000 0.205 89 D C 2.341 178.651 176.300 0.016 0.000 0.970 89 D CA 1.508 55.558 54.000 0.084 0.000 0.851 89 D CB -0.367 40.498 40.800 0.109 0.000 0.943 89 D HN 0.490 nan 8.370 nan 0.000 0.488 90 S N -0.665 115.055 115.700 0.033 0.000 2.527 90 S HA 0.034 4.503 4.470 -0.001 0.000 0.222 90 S C 0.976 175.603 174.600 0.046 0.000 0.985 90 S CA -0.141 58.081 58.200 0.036 0.000 0.921 90 S CB -0.101 63.129 63.200 0.049 0.000 0.772 90 S HN 0.077 nan 8.310 nan 0.000 0.529 91 L N 2.941 124.163 121.223 -0.002 0.000 2.399 91 L HA 0.382 4.721 4.340 -0.001 0.000 0.265 91 L C 0.618 177.438 176.870 -0.083 0.000 1.089 91 L CA -0.957 53.884 54.840 0.003 0.000 0.802 91 L CB 0.568 42.609 42.059 -0.031 0.000 1.180 91 L HN 0.377 nan 8.230 nan 0.000 0.454 92 D N 1.166 121.522 120.400 -0.073 0.000 2.384 92 D HA 0.058 4.697 4.640 -0.001 0.000 0.244 92 D C 0.790 176.981 176.300 -0.181 0.000 1.251 92 D CA -0.069 53.862 54.000 -0.116 0.000 0.961 92 D CB 1.347 42.075 40.800 -0.121 0.000 1.116 92 D HN 0.574 nan 8.370 nan 0.000 0.484 93 A N 0.709 123.436 122.820 -0.155 0.000 1.908 93 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 93 A C 2.410 179.867 177.584 -0.211 0.000 1.181 93 A CA 1.762 53.712 52.037 -0.144 0.000 0.627 93 A CB -0.929 18.037 19.000 -0.056 0.000 0.818 93 A HN 0.452 nan 8.150 nan 0.000 0.445 94 V N -0.076 119.640 119.914 -0.330 0.000 2.307 94 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 94 V C 2.585 178.327 176.094 -0.588 0.000 1.045 94 V CA 2.183 64.103 62.300 -0.632 0.000 1.024 94 V CB -0.872 30.456 31.823 -0.825 0.000 0.651 94 V HN 0.516 nan 8.190 nan 0.000 0.449 95 R N -0.212 120.022 120.500 -0.444 0.000 2.120 95 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 95 R C 2.529 178.679 176.300 -0.250 0.000 1.123 95 R CA 1.233 57.116 56.100 -0.361 0.000 0.975 95 R CB -0.342 29.833 30.300 -0.208 0.000 0.866 95 R HN 0.492 nan 8.270 nan 0.000 0.446 96 R N 0.379 120.738 120.500 -0.234 0.000 2.105 96 R HA -0.109 4.230 4.340 -0.001 0.000 0.239 96 R C 2.358 178.621 176.300 -0.061 0.000 1.135 96 R CA 1.408 57.386 56.100 -0.203 0.000 0.967 96 R CB -0.407 29.627 30.300 -0.444 0.000 0.861 96 R HN 0.207 nan 8.270 nan 0.000 0.442 97 A N 1.357 124.093 122.820 -0.140 0.000 1.908 97 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 97 A C 2.397 179.880 177.584 -0.167 0.000 1.181 97 A CA 1.838 53.819 52.037 -0.092 0.000 0.627 97 A CB -0.722 18.276 19.000 -0.004 0.000 0.818 97 A HN 0.419 nan 8.150 nan 0.000 0.445 98 A N -0.741 121.847 122.820 -0.387 0.000 1.908 98 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 98 A C 2.140 179.549 177.584 -0.293 0.000 1.181 98 A CA 1.781 53.465 52.037 -0.589 0.000 0.627 98 A CB -0.579 17.528 19.000 -1.489 0.000 0.818 98 A HN 0.650 nan 8.150 nan 0.000 0.445 99 L N -0.131 121.071 121.223 -0.034 0.000 2.056 99 L HA -0.074 4.266 4.340 -0.001 0.000 0.207 99 L C 2.235 179.176 176.870 0.118 0.000 1.078 99 L CA 1.577 56.552 54.840 0.225 0.000 0.749 99 L CB -0.358 41.898 42.059 0.329 0.000 0.901 99 L HN 0.444 nan 8.230 nan 0.000 0.433 100 I N -0.386 120.241 120.570 0.095 0.000 2.179 100 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 100 I C 2.383 178.536 176.117 0.060 0.000 1.088 100 I CA 1.434 62.774 61.300 0.066 0.000 1.357 100 I CB -0.628 37.396 38.000 0.039 0.000 1.051 100 I HN 0.436 nan 8.210 nan 0.000 0.409 101 N N 1.446 120.158 118.700 0.020 0.000 2.069 101 N HA -0.208 4.531 4.740 -0.001 0.000 0.191 101 N C 1.961 177.543 175.510 0.121 0.000 1.031 101 N CA 1.877 54.959 53.050 0.053 0.000 0.852 101 N CB -0.133 38.378 38.487 0.040 0.000 1.018 101 N HN 0.281 nan 8.380 nan 0.000 0.423 102 M N -0.079 119.547 119.600 0.043 0.000 2.117 102 M HA -0.131 4.349 4.480 -0.001 0.000 0.262 102 M C 2.230 178.499 176.300 -0.052 0.000 1.065 102 M CA 1.093 56.340 55.300 -0.090 0.000 1.114 102 M CB -0.201 32.213 32.600 -0.309 0.000 1.361 102 M HN -0.056 nan 8.290 nan 0.000 0.408 103 V N -0.224 119.696 119.914 0.009 0.000 2.427 103 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 103 V C 2.099 178.246 176.094 0.088 0.000 1.051 103 V CA 1.713 64.026 62.300 0.021 0.000 1.048 103 V CB -0.756 31.080 31.823 0.021 0.000 0.666 103 V HN 0.376 nan 8.190 nan 0.000 0.456 104 F N 0.561 120.507 119.950 -0.008 0.000 2.171 104 F HA -0.217 4.309 4.527 -0.002 0.000 0.300 104 F C 2.516 178.341 175.800 0.041 0.000 1.090 104 F CA 2.274 60.290 58.000 0.026 0.000 1.293 104 F CB -0.058 38.977 39.000 0.057 0.000 1.013 104 F HN 0.132 nan 8.300 nan 0.000 0.486 105 Q N 0.066 120.029 119.800 0.273 0.000 2.062 105 Q HA -0.149 4.190 4.340 -0.001 0.000 0.196 105 Q C 1.967 178.013 176.000 0.077 0.000 0.967 105 Q CA 1.851 57.773 55.803 0.199 0.000 0.832 105 Q CB -0.044 28.843 28.738 0.247 0.000 0.899 105 Q HN 0.612 nan 8.270 nan 0.000 0.442 106 M N -2.477 117.136 119.600 0.023 0.000 2.313 106 M HA 0.410 4.890 4.480 -0.001 0.000 0.273 106 M C 0.418 176.711 176.300 -0.013 0.000 1.049 106 M CA 0.465 55.768 55.300 0.004 0.000 1.004 106 M CB 1.384 33.971 32.600 -0.022 0.000 1.461 106 M HN 0.103 nan 8.290 nan 0.000 0.514 107 G N 1.854 110.635 108.800 -0.032 0.000 2.733 107 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.686 107 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.686 107 G C -0.098 174.787 174.900 -0.025 0.000 1.373 107 G CA 0.061 45.139 45.100 -0.037 0.000 0.838 107 G HN 0.542 nan 8.290 nan 0.000 0.588 108 E N -0.452 119.733 120.200 -0.025 0.000 2.130 108 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 108 E C 2.636 179.235 176.600 -0.002 0.000 0.998 108 E CA 2.171 58.561 56.400 -0.017 0.000 0.806 108 E CB -0.127 29.560 29.700 -0.022 0.000 0.738 108 E HN 0.675 nan 8.360 nan 0.000 0.459 109 T N -0.640 113.914 114.554 -0.000 0.000 2.701 109 T HA -0.112 4.237 4.350 -0.001 0.000 0.263 109 T C 1.843 176.566 174.700 0.038 0.000 1.040 109 T CA 1.130 63.238 62.100 0.013 0.000 1.147 109 T CB -0.718 68.154 68.868 0.007 0.000 0.865 109 T HN 0.341 nan 8.240 nan 0.000 0.426 110 G N 1.121 109.948 108.800 0.044 0.000 2.440 110 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.218 110 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.218 110 G C 1.700 176.701 174.900 0.167 0.000 1.154 110 G CA 0.910 46.065 45.100 0.092 0.000 0.767 110 G HN 0.442 nan 8.290 nan 0.000 0.552 111 V N 1.513 121.463 119.914 0.060 0.000 2.379 111 V HA -0.066 4.054 4.120 -0.001 0.000 0.245 111 V C 3.322 179.490 176.094 0.123 0.000 1.044 111 V CA 1.742 64.046 62.300 0.006 0.000 1.036 111 V CB -0.857 30.899 31.823 -0.112 0.000 0.664 111 V HN 0.467 nan 8.190 nan 0.000 0.453 112 A N 0.882 123.748 122.820 0.077 0.000 1.997 112 A HA -0.209 4.111 4.320 -0.001 0.000 0.221 112 A C 2.315 179.957 177.584 0.096 0.000 1.172 112 A CA 2.045 54.122 52.037 0.067 0.000 0.645 112 A CB -1.214 17.807 19.000 0.035 0.000 0.813 112 A HN 0.584 nan 8.150 nan 0.000 0.454 113 G N -2.317 106.559 108.800 0.127 0.000 2.625 113 G HA2 0.007 3.966 3.960 -0.001 0.000 0.214 113 G HA3 0.007 3.966 3.960 -0.001 0.000 0.214 113 G C 0.510 175.429 174.900 0.032 0.000 1.132 113 G CA 0.263 45.402 45.100 0.065 0.000 0.782 113 G HN 0.407 nan 8.290 nan 0.000 0.538 114 F N 1.423 121.349 119.950 -0.040 0.000 2.954 114 F HA 0.485 5.011 4.527 -0.003 0.000 0.300 114 F C 2.006 177.783 175.800 -0.040 0.000 1.206 114 F CA -0.610 57.366 58.000 -0.040 0.000 1.345 114 F CB 0.162 39.119 39.000 -0.072 0.000 1.206 114 F HN 0.152 nan 8.300 nan 0.000 0.537 115 A N 0.582 123.445 122.820 0.071 0.000 1.896 115 A HA -0.298 4.021 4.320 -0.001 0.000 0.220 115 A C 2.389 179.987 177.584 0.023 0.000 1.206 115 A CA 2.325 54.384 52.037 0.037 0.000 0.647 115 A CB -0.481 18.524 19.000 0.009 0.000 0.828 115 A HN 0.443 nan 8.150 nan 0.000 0.455 116 N N 0.125 118.831 118.700 0.010 0.000 2.120 116 N HA -0.093 4.646 4.740 -0.001 0.000 0.188 116 N C 1.966 177.481 175.510 0.010 0.000 1.024 116 N CA 1.597 54.648 53.050 0.000 0.000 0.852 116 N CB -0.599 37.881 38.487 -0.012 0.000 1.003 116 N HN 0.490 nan 8.380 nan 0.000 0.424 117 S N 1.385 117.113 115.700 0.048 0.000 2.368 117 S HA 0.037 4.506 4.470 -0.001 0.000 0.224 117 S C 2.186 176.771 174.600 -0.024 0.000 1.029 117 S CA 0.579 58.801 58.200 0.037 0.000 0.988 117 S CB -0.283 62.994 63.200 0.128 0.000 0.838 117 S HN 0.232 nan 8.310 nan 0.000 0.462 118 L N 1.251 122.473 121.223 -0.001 0.000 2.042 118 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 118 L C 2.752 179.605 176.870 -0.028 0.000 1.076 118 L CA 1.498 56.324 54.840 -0.023 0.000 0.749 118 L CB -0.534 41.532 42.059 0.012 0.000 0.893 118 L HN 0.269 nan 8.230 nan 0.000 0.432 119 R N 0.341 120.828 120.500 -0.022 0.000 2.096 119 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 119 R C 2.293 178.554 176.300 -0.065 0.000 1.127 119 R CA 1.475 57.554 56.100 -0.035 0.000 0.968 119 R CB -0.156 30.127 30.300 -0.028 0.000 0.861 119 R HN 0.303 nan 8.270 nan 0.000 0.440 120 M N 0.461 120.019 119.600 -0.069 0.000 2.159 120 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 120 M C 2.211 178.420 176.300 -0.152 0.000 1.063 120 M CA 1.488 56.726 55.300 -0.104 0.000 1.110 120 M CB -0.120 32.435 32.600 -0.075 0.000 1.374 120 M HN 0.187 nan 8.290 nan 0.000 0.411 121 L N -0.418 120.744 121.223 -0.102 0.000 2.046 121 L HA -0.252 4.088 4.340 -0.001 0.000 0.208 121 L C 2.612 179.426 176.870 -0.093 0.000 1.077 121 L CA 1.487 56.296 54.840 -0.050 0.000 0.747 121 L CB -0.647 41.392 42.059 -0.033 0.000 0.896 121 L HN 0.392 nan 8.230 nan 0.000 0.432 122 Q N -0.072 119.688 119.800 -0.067 0.000 2.170 122 Q HA -0.239 4.100 4.340 -0.001 0.000 0.203 122 Q C 1.987 177.911 176.000 -0.126 0.000 0.976 122 Q CA 1.375 57.147 55.803 -0.053 0.000 0.858 122 Q CB 0.108 28.829 28.738 -0.028 0.000 0.907 122 Q HN 0.529 nan 8.270 nan 0.000 0.433 123 Q N -0.083 119.607 119.800 -0.184 0.000 2.444 123 Q HA 0.006 4.346 4.340 -0.001 0.000 0.206 123 Q C -0.476 175.289 176.000 -0.392 0.000 0.948 123 Q CA 0.337 56.007 55.803 -0.223 0.000 0.946 123 Q CB 0.395 29.023 28.738 -0.183 0.000 1.027 123 Q HN 0.220 nan 8.270 nan 0.000 0.513 124 K N 0.110 120.089 120.400 -0.702 0.000 3.129 124 K HA -0.205 4.114 4.320 -0.001 0.000 0.273 124 K C -0.692 175.058 176.600 -1.417 0.000 1.123 124 K CA 0.517 55.901 56.287 -1.504 0.000 0.800 124 K CB -1.458 30.466 32.500 -0.961 0.000 1.238 124 K HN 0.216 nan 8.250 nan 0.000 0.492 125 R N 0.409 120.408 120.500 -0.835 0.000 3.070 125 R HA 0.119 4.458 4.340 -0.001 0.000 0.252 125 R C 0.604 176.762 176.300 -0.238 0.000 1.370 125 R CA -0.384 55.456 56.100 -0.433 0.000 1.482 125 R CB -0.161 29.995 30.300 -0.239 0.000 1.220 125 R HN 0.285 nan 8.270 nan 0.000 0.622 126 W N 0.561 121.862 121.300 0.001 0.000 2.355 126 W HA -0.150 4.510 4.660 0.000 0.000 0.309 126 W C 1.206 177.736 176.519 0.018 0.000 1.206 126 W CA 0.449 57.802 57.345 0.014 0.000 1.284 126 W CB -0.050 29.430 29.460 0.032 0.000 1.145 126 W HN 0.360 nan 8.180 nan 0.000 0.502 127 D N 0.340 120.874 120.400 0.223 0.000 2.144 127 D HA -0.149 4.490 4.640 -0.001 0.000 0.200 127 D C 1.800 178.150 176.300 0.083 0.000 0.978 127 D CA 1.550 55.632 54.000 0.136 0.000 0.833 127 D CB -0.422 40.435 40.800 0.096 0.000 0.961 127 D HN 0.285 nan 8.370 nan 0.000 0.470 128 E N 0.561 120.787 120.200 0.043 0.000 2.072 128 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 128 E C 2.107 178.722 176.600 0.025 0.000 0.985 128 E CA 1.006 57.415 56.400 0.015 0.000 0.801 128 E CB -0.103 29.586 29.700 -0.018 0.000 0.750 128 E HN 0.207 nan 8.360 nan 0.000 0.452 129 A N 1.715 124.557 122.820 0.038 0.000 1.908 129 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 129 A C 2.449 180.074 177.584 0.069 0.000 1.181 129 A CA 1.813 53.872 52.037 0.037 0.000 0.627 129 A CB -0.835 18.187 19.000 0.036 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.445 130 A N -0.728 122.158 122.820 0.111 0.000 1.908 130 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 130 A C 2.245 179.867 177.584 0.063 0.000 1.181 130 A CA 1.894 54.005 52.037 0.123 0.000 0.627 130 A CB -0.894 18.188 19.000 0.138 0.000 0.818 130 A HN 0.406 nan 8.150 nan 0.000 0.445 131 V N 0.915 120.851 119.914 0.036 0.000 2.358 131 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 131 V C 2.478 178.566 176.094 -0.010 0.000 1.047 131 V CA 2.036 64.332 62.300 -0.007 0.000 1.035 131 V CB -0.859 30.962 31.823 -0.004 0.000 0.658 131 V HN 0.755 nan 8.190 nan 0.000 0.452 132 N N 0.254 118.967 118.700 0.023 0.000 2.188 132 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 132 N C 1.895 177.468 175.510 0.105 0.000 1.018 132 N CA 1.273 54.346 53.050 0.038 0.000 0.858 132 N CB -0.049 38.461 38.487 0.038 0.000 0.989 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.843 122.164 121.223 0.164 0.000 2.127 133 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 133 L C 2.493 179.568 176.870 0.341 0.000 1.089 133 L CA 1.121 56.177 54.840 0.360 0.000 0.757 133 L CB -0.362 41.928 42.059 0.385 0.000 0.899 133 L HN 0.187 nan 8.230 nan 0.000 0.434 134 A N -0.450 122.378 122.820 0.015 0.000 2.119 134 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 134 A C 1.307 178.728 177.584 -0.271 0.000 1.153 134 A CA 0.726 52.502 52.037 -0.435 0.000 0.692 134 A CB -0.232 18.307 19.000 -0.769 0.000 0.799 134 A HN 0.270 nan 8.150 nan 0.000 0.458 135 K N 1.810 122.178 120.400 -0.054 0.000 2.307 135 K HA 0.244 4.563 4.320 -0.001 0.000 0.240 135 K C -0.589 176.051 176.600 0.067 0.000 1.214 135 K CA 0.234 56.517 56.287 -0.006 0.000 1.149 135 K CB -0.160 32.330 32.500 -0.016 0.000 1.668 135 K HN 0.498 nan 8.250 nan 0.000 0.314 136 S N -1.031 114.773 115.700 0.173 0.000 2.570 136 S HA 0.285 4.755 4.470 -0.001 0.000 0.270 136 S C 0.574 175.345 174.600 0.284 0.000 1.149 136 S CA -1.158 57.170 58.200 0.213 0.000 0.837 136 S CB 2.069 65.528 63.200 0.433 0.000 1.124 136 S HN 0.483 nan 8.310 nan 0.000 0.465 137 R N -0.071 120.564 120.500 0.225 0.000 2.083 137 R HA -0.147 4.192 4.340 -0.001 0.000 0.237 137 R C 1.904 178.405 176.300 0.336 0.000 1.137 137 R CA 2.272 58.507 56.100 0.225 0.000 0.951 137 R CB -0.564 29.840 30.300 0.173 0.000 0.851 137 R HN 0.795 nan 8.270 nan 0.000 0.434 138 W N 0.703 122.151 121.300 0.247 0.000 2.290 138 W HA -0.345 4.315 4.660 -0.000 0.000 0.323 138 W C 1.958 178.619 176.519 0.238 0.000 1.260 138 W CA 2.190 59.694 57.345 0.264 0.000 1.266 138 W CB -1.110 28.590 29.460 0.400 0.000 1.149 138 W HN 0.264 nan 8.180 nan 0.000 0.482 139 Y N 1.292 121.638 120.300 0.078 0.000 2.242 139 Y HA -0.204 4.346 4.550 -0.001 0.000 0.291 139 Y C 2.175 178.005 175.900 -0.116 0.000 1.137 139 Y CA 2.670 60.635 58.100 -0.226 0.000 1.181 139 Y CB -0.896 37.525 38.460 -0.066 0.000 0.989 139 Y HN 0.035 nan 8.280 nan 0.000 0.527 140 N N -0.664 118.105 118.700 0.115 0.000 2.270 140 N HA -0.157 4.582 4.740 -0.001 0.000 0.181 140 N C 1.647 177.117 175.510 -0.066 0.000 1.016 140 N CA 1.250 54.310 53.050 0.015 0.000 0.870 140 N CB -0.033 38.520 38.487 0.111 0.000 0.979 140 N HN 0.355 nan 8.380 nan 0.000 0.431 141 Q N -0.443 119.344 119.800 -0.021 0.000 2.123 141 Q HA 0.053 4.392 4.340 -0.001 0.000 0.196 141 Q C 0.474 176.423 176.000 -0.086 0.000 0.958 141 Q CA 1.085 56.872 55.803 -0.026 0.000 0.841 141 Q CB -0.007 28.758 28.738 0.046 0.000 0.915 141 Q HN 0.415 nan 8.270 nan 0.000 0.455 142 T N -1.498 112.962 114.554 -0.155 0.000 3.466 142 T HA 0.290 4.640 4.350 -0.001 0.000 0.297 142 T C -2.310 172.163 174.700 -0.379 0.000 1.640 142 T CA -1.597 60.390 62.100 -0.190 0.000 1.631 142 T CB 1.239 70.058 68.868 -0.081 0.000 0.928 142 T HN -0.100 nan 8.240 nan 0.000 0.688 143 P HA -0.093 nan 4.420 nan 0.000 0.216 143 P C 1.237 178.262 177.300 -0.457 0.000 1.150 143 P CA 1.042 63.727 63.100 -0.692 0.000 0.837 143 P CB 0.213 31.534 31.700 -0.632 0.000 0.786 144 N N -0.261 118.268 118.700 -0.284 0.000 2.142 144 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 144 N C 1.990 177.392 175.510 -0.180 0.000 1.023 144 N CA 0.898 53.828 53.050 -0.199 0.000 0.852 144 N CB -0.690 37.713 38.487 -0.141 0.000 0.998 144 N HN 0.176 nan 8.380 nan 0.000 0.424 145 R N 0.845 121.250 120.500 -0.158 0.000 2.075 145 R HA 0.026 4.365 4.340 -0.001 0.000 0.232 145 R C 2.027 178.261 176.300 -0.110 0.000 1.126 145 R CA 1.210 57.264 56.100 -0.077 0.000 0.963 145 R CB -0.185 30.124 30.300 0.016 0.000 0.858 145 R HN 0.147 nan 8.270 nan 0.000 0.435 146 A N 1.611 124.207 122.820 -0.374 0.000 1.892 146 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 146 A C 1.998 179.431 177.584 -0.252 0.000 1.188 146 A CA 1.821 53.426 52.037 -0.720 0.000 0.631 146 A CB -0.434 17.797 19.000 -1.282 0.000 0.822 146 A HN 0.357 nan 8.150 nan 0.000 0.447 147 K N -0.743 119.567 120.400 -0.150 0.000 2.103 147 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 147 K C 2.285 178.888 176.600 0.004 0.000 1.048 147 K CA 1.489 57.778 56.287 0.003 0.000 0.930 147 K CB -0.203 32.282 32.500 -0.025 0.000 0.716 147 K HN 0.433 nan 8.250 nan 0.000 0.444 148 R N 0.410 120.875 120.500 -0.059 0.000 2.075 148 R HA -0.071 4.268 4.340 -0.001 0.000 0.232 148 R C 2.338 178.704 176.300 0.110 0.000 1.126 148 R CA 1.077 57.117 56.100 -0.100 0.000 0.963 148 R CB -0.333 29.721 30.300 -0.410 0.000 0.858 148 R HN 0.004 nan 8.270 nan 0.000 0.435 149 V N 1.380 121.412 119.914 0.196 0.000 2.358 149 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 149 V C 2.254 178.497 176.094 0.249 0.000 1.047 149 V CA 1.593 64.045 62.300 0.254 0.000 1.035 149 V CB -0.351 31.733 31.823 0.436 0.000 0.658 149 V HN 0.251 nan 8.190 nan 0.000 0.452 150 I N 0.086 120.864 120.570 0.345 0.000 2.208 150 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 150 I C 2.542 178.807 176.117 0.246 0.000 1.097 150 I CA 1.825 63.358 61.300 0.388 0.000 1.363 150 I CB -0.656 37.515 38.000 0.285 0.000 1.051 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N 0.016 114.654 114.554 0.141 0.000 2.759 151 T HA -0.171 4.178 4.350 -0.001 0.000 0.269 151 T C 1.899 176.619 174.700 0.034 0.000 1.042 151 T CA 2.025 64.173 62.100 0.080 0.000 1.140 151 T CB -0.319 68.578 68.868 0.048 0.000 0.864 151 T HN 0.391 nan 8.240 nan 0.000 0.455 152 T N 1.504 116.063 114.554 0.008 0.000 2.746 152 T HA -0.024 4.325 4.350 -0.001 0.000 0.267 152 T C 1.543 176.103 174.700 -0.233 0.000 1.039 152 T CA 0.992 63.000 62.100 -0.152 0.000 1.142 152 T CB -0.427 68.325 68.868 -0.192 0.000 0.866 152 T HN 0.275 nan 8.240 nan 0.000 0.444 153 F N 1.150 121.045 119.950 -0.092 0.000 2.206 153 F HA 0.150 4.676 4.527 -0.001 0.000 0.298 153 F C 2.561 178.235 175.800 -0.210 0.000 1.090 153 F CA 0.498 58.412 58.000 -0.143 0.000 1.323 153 F CB -0.370 38.651 39.000 0.036 0.000 1.028 153 F HN -0.036 nan 8.300 nan 0.000 0.492 154 R N -0.147 120.427 120.500 0.123 0.000 2.075 154 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 154 R C 2.212 178.451 176.300 -0.103 0.000 1.126 154 R CA 2.051 58.200 56.100 0.082 0.000 0.963 154 R CB -0.382 29.983 30.300 0.109 0.000 0.858 154 R HN 0.409 nan 8.270 nan 0.000 0.435 155 T N -4.529 109.940 114.554 -0.141 0.000 3.040 155 T HA 0.167 4.517 4.350 -0.001 0.000 0.252 155 T C 1.317 175.837 174.700 -0.301 0.000 1.064 155 T CA 0.649 62.641 62.100 -0.181 0.000 1.110 155 T CB 0.618 69.428 68.868 -0.097 0.000 0.921 155 T HN 0.384 nan 8.240 nan 0.000 0.480 156 G N 1.696 110.260 108.800 -0.393 0.000 2.143 156 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.248 156 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.248 156 G C 0.247 174.912 174.900 -0.391 0.000 0.991 156 G CA 0.787 45.619 45.100 -0.446 0.000 0.689 156 G HN 1.250 nan 8.290 nan 0.000 0.522 157 T N -4.527 109.836 114.554 -0.319 0.000 2.888 157 T HA 0.598 4.948 4.350 -0.001 0.000 0.288 157 T C 0.317 174.890 174.700 -0.211 0.000 1.063 157 T CA -0.516 61.438 62.100 -0.243 0.000 1.010 157 T CB 1.414 70.242 68.868 -0.066 0.000 1.214 157 T HN 0.305 nan 8.240 nan 0.000 0.533 158 W N 0.164 121.459 121.300 -0.008 0.000 3.223 158 W HA 0.262 4.922 4.660 -0.001 0.000 0.389 158 W C 0.829 177.408 176.519 0.100 0.000 1.118 158 W CA -0.618 56.755 57.345 0.046 0.000 1.902 158 W CB 0.111 29.575 29.460 0.006 0.000 1.094 158 W HN 0.721 nan 8.180 nan 0.000 0.666 159 D N 1.006 121.548 120.400 0.236 0.000 2.172 159 D HA -0.241 4.398 4.640 -0.001 0.000 0.196 159 D C 2.227 178.610 176.300 0.138 0.000 0.999 159 D CA 1.825 55.919 54.000 0.157 0.000 0.856 159 D CB -0.532 40.317 40.800 0.080 0.000 0.934 159 D HN 0.205 nan 8.370 nan 0.000 0.453 160 A N -0.391 122.515 122.820 0.144 0.000 2.070 160 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 160 A C 1.386 178.880 177.584 -0.150 0.000 1.159 160 A CA 0.950 52.977 52.037 -0.016 0.000 0.656 160 A CB -0.635 18.331 19.000 -0.056 0.000 0.800 160 A HN 0.293 nan 8.150 nan 0.000 0.453 161 Y N -0.160 120.201 120.300 0.101 0.000 2.458 161 Y HA 0.234 4.783 4.550 -0.001 0.000 0.256 161 Y C 0.875 176.791 175.900 0.027 0.000 1.159 161 Y CA 0.031 58.172 58.100 0.068 0.000 1.261 161 Y CB 0.211 38.724 38.460 0.088 0.000 1.119 161 Y HN 0.193 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.481 120.400 0.135 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.331 56.287 0.073 0.000 0.838 162 K CB 0.000 32.544 32.500 0.073 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543