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 1zck_1_B DATA FIRST_RESID 9 DATA SEQUENCE PVEVTYKNXR FLITHNPTNA TLNKFIEELK KYGVTTIVRV cEATYDTTLV DATA SEQUENCE EKEGIHVLDW PFDDGAPPSN QIVDDWLSLV KIKFREEPGC CIAVHcVAGL DATA SEQUENCE GRAPVLVALA LIEGGXKYED AVQFIRQKRR GAFNSKQLLY LEKYRPKXRL DATA SEQUENCE RF 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.313 177.300 0.021 0.000 1.155 9 P CA 0.000 63.152 63.100 0.086 0.000 0.800 9 P CB 0.000 31.722 31.700 0.036 0.000 0.726 10 V N -0.593 119.319 119.914 -0.002 0.000 2.532 10 V HA 0.784 4.904 4.120 0.001 0.000 0.295 10 V C -0.116 175.969 176.094 -0.015 0.000 1.041 10 V CA -0.269 62.027 62.300 -0.006 0.000 0.926 10 V CB 2.313 34.129 31.823 -0.011 0.000 0.992 10 V HN 0.746 nan 8.190 nan 0.000 0.457 11 E N 3.102 123.303 120.200 0.002 0.000 2.199 11 E HA 0.657 5.007 4.350 0.001 0.000 0.265 11 E C -1.747 174.903 176.600 0.082 0.000 0.882 11 E CA -0.782 55.638 56.400 0.033 0.000 0.759 11 E CB 2.256 31.969 29.700 0.022 0.000 1.148 11 E HN 0.894 nan 8.360 nan 0.000 0.412 12 V N 4.128 124.151 119.914 0.181 0.000 2.588 12 V HA 0.672 4.792 4.120 0.001 0.000 0.304 12 V C -0.997 175.303 176.094 0.343 0.000 1.042 12 V CA -0.006 62.445 62.300 0.253 0.000 0.877 12 V CB 1.867 33.891 31.823 0.335 0.000 0.996 12 V HN 0.846 nan 8.190 nan 0.000 0.425 13 T N 3.343 118.100 114.554 0.339 0.000 2.876 13 T HA 0.572 4.923 4.350 0.001 0.000 0.289 13 T C -0.308 174.636 174.700 0.407 0.000 1.014 13 T CA -0.190 62.065 62.100 0.258 0.000 0.986 13 T CB 1.898 70.848 68.868 0.136 0.000 1.021 13 T HN 0.784 nan 8.240 nan 0.000 0.458 14 Y N 1.402 121.732 120.300 0.050 0.000 3.274 14 Y HA 0.363 4.914 4.550 0.002 0.000 0.174 14 Y C 1.132 176.956 175.900 -0.126 0.000 0.880 14 Y CA -0.612 57.457 58.100 -0.051 0.000 1.793 14 Y CB 0.475 38.843 38.460 -0.154 0.000 1.409 14 Y HN 0.429 nan 8.280 nan 0.000 0.368 15 K N 1.021 121.181 120.400 -0.399 0.000 3.946 15 K HA 0.156 4.476 4.320 0.001 0.000 0.173 15 K C -0.002 176.474 176.600 -0.206 0.000 1.146 15 K CA 0.155 56.171 56.287 -0.452 0.000 1.694 15 K CB -1.100 31.047 32.500 -0.588 0.000 2.333 15 K HN 0.361 nan 8.250 nan 0.000 0.498 19 F N 3.868 123.946 119.950 0.212 0.000 2.546 19 F HA 0.585 5.112 4.527 0.001 0.000 0.320 19 F C -0.557 175.315 175.800 0.120 0.000 1.076 19 F CA -1.117 57.032 58.000 0.248 0.000 0.928 19 F CB 1.925 41.111 39.000 0.311 0.000 1.189 19 F HN 0.275 nan 8.300 nan 0.000 0.465 20 L N 4.001 125.387 121.223 0.272 0.000 2.342 20 L HA 0.565 4.905 4.340 0.001 0.000 0.276 20 L C -0.972 175.957 176.870 0.100 0.000 0.997 20 L CA -0.298 54.572 54.840 0.050 0.000 0.838 20 L CB 0.803 42.784 42.059 -0.129 0.000 1.224 20 L HN 0.463 nan 8.230 nan 0.000 0.416 21 I N 4.644 125.251 120.570 0.061 0.000 2.291 21 I HA 0.269 4.439 4.170 0.001 0.000 0.292 21 I C 0.536 176.659 176.117 0.008 0.000 1.064 21 I CA 0.046 61.368 61.300 0.036 0.000 1.269 21 I CB 1.163 39.153 38.000 -0.017 0.000 1.418 21 I HN 0.591 nan 8.210 nan 0.000 0.485 22 T N 4.234 118.828 114.554 0.067 0.000 2.870 22 T HA 0.467 4.817 4.350 0.001 0.000 0.277 22 T C -0.409 174.303 174.700 0.018 0.000 1.000 22 T CA -0.411 61.755 62.100 0.111 0.000 0.982 22 T CB 0.874 69.889 68.868 0.246 0.000 1.249 22 T HN 0.480 nan 8.240 nan 0.000 0.589 23 H N 0.937 120.030 119.070 0.038 0.000 2.508 23 H HA 0.461 5.017 4.556 -0.000 0.000 0.344 23 H C 0.065 175.236 175.328 -0.261 0.000 1.192 23 H CA -0.510 55.507 56.048 -0.053 0.000 1.290 23 H CB 0.572 30.298 29.762 -0.061 0.000 1.571 23 H HN 0.418 nan 8.280 nan 0.000 0.555 24 N N 2.912 121.523 118.700 -0.147 0.000 2.452 24 N HA 0.070 4.811 4.740 0.001 0.000 0.266 24 N C -2.355 172.875 175.510 -0.467 0.000 1.175 24 N CA -1.321 51.489 53.050 -0.400 0.000 0.945 24 N CB 0.364 38.830 38.487 -0.035 0.000 1.063 24 N HN 0.385 nan 8.380 nan 0.000 0.472 25 P HA 0.293 nan 4.420 nan 0.000 0.302 25 P C -0.779 176.200 177.300 -0.534 0.000 1.307 25 P CA -0.327 62.261 63.100 -0.853 0.000 0.754 25 P CB 0.538 31.282 31.700 -1.593 0.000 1.298 26 T N -4.628 109.689 114.554 -0.396 0.000 2.907 26 T HA 0.314 4.665 4.350 0.001 0.000 0.292 26 T C 0.922 175.521 174.700 -0.168 0.000 1.043 26 T CA -0.784 61.197 62.100 -0.198 0.000 1.003 26 T CB 0.623 69.420 68.868 -0.119 0.000 1.084 26 T HN 0.296 nan 8.240 nan 0.000 0.483 27 N N 0.270 118.937 118.700 -0.055 0.000 2.258 27 N HA -0.164 4.576 4.740 0.001 0.000 0.187 27 N C 2.003 177.494 175.510 -0.032 0.000 1.012 27 N CA 1.041 54.082 53.050 -0.015 0.000 0.870 27 N CB -0.134 38.370 38.487 0.028 0.000 0.977 27 N HN 0.765 nan 8.380 nan 0.000 0.434 28 A N 0.402 123.195 122.820 -0.045 0.000 1.898 28 A HA -0.068 4.253 4.320 0.001 0.000 0.214 28 A C 2.090 179.648 177.584 -0.042 0.000 1.183 28 A CA 1.538 53.553 52.037 -0.035 0.000 0.622 28 A CB -0.549 18.431 19.000 -0.033 0.000 0.824 28 A HN 0.393 nan 8.150 nan 0.000 0.444 29 T N -2.759 111.751 114.554 -0.073 0.000 3.206 29 T HA 0.251 4.601 4.350 0.001 0.000 0.253 29 T C 1.225 175.895 174.700 -0.050 0.000 1.042 29 T CA 0.232 62.297 62.100 -0.060 0.000 0.931 29 T CB -0.043 68.777 68.868 -0.080 0.000 1.029 29 T HN 0.042 nan 8.240 nan 0.000 0.564 30 L N 1.904 123.088 121.223 -0.064 0.000 2.083 30 L HA 0.053 4.394 4.340 0.001 0.000 0.209 30 L C 2.141 179.055 176.870 0.073 0.000 1.083 30 L CA 1.480 56.303 54.840 -0.027 0.000 0.752 30 L CB -0.781 41.254 42.059 -0.039 0.000 0.899 30 L HN 0.267 nan 8.230 nan 0.000 0.433 31 N N -0.126 118.600 118.700 0.043 0.000 2.084 31 N HA -0.188 4.553 4.740 0.001 0.000 0.190 31 N C 1.748 177.288 175.510 0.050 0.000 1.030 31 N CA 1.431 54.507 53.050 0.043 0.000 0.849 31 N CB -0.150 38.351 38.487 0.024 0.000 1.012 31 N HN 0.414 nan 8.380 nan 0.000 0.423 32 K N -0.103 120.329 120.400 0.053 0.000 2.097 32 K HA -0.098 4.222 4.320 0.001 0.000 0.206 32 K C 1.911 178.566 176.600 0.091 0.000 1.049 32 K CA 0.636 56.955 56.287 0.054 0.000 0.933 32 K CB -0.259 32.267 32.500 0.044 0.000 0.717 32 K HN 0.077 nan 8.250 nan 0.000 0.442 33 F N 2.139 122.056 119.950 -0.054 0.000 2.069 33 F HA -0.177 4.351 4.527 0.000 0.000 0.298 33 F C 1.899 177.685 175.800 -0.024 0.000 1.113 33 F CA 1.304 59.266 58.000 -0.063 0.000 1.214 33 F CB -0.278 38.632 39.000 -0.149 0.000 0.978 33 F HN -0.129 nan 8.300 nan 0.000 0.474 34 I N 0.198 120.758 120.570 -0.016 0.000 2.226 34 I HA -0.299 3.872 4.170 0.001 0.000 0.245 34 I C 2.498 178.564 176.117 -0.085 0.000 1.100 34 I CA 1.832 63.078 61.300 -0.090 0.000 1.374 34 I CB -0.690 37.321 38.000 0.018 0.000 1.057 34 I HN 0.298 nan 8.210 nan 0.000 0.413 35 E N 1.092 121.270 120.200 -0.037 0.000 2.058 35 E HA -0.264 4.087 4.350 0.001 0.000 0.194 35 E C 2.058 178.631 176.600 -0.045 0.000 0.997 35 E CA 1.378 57.760 56.400 -0.030 0.000 0.801 35 E CB 0.109 29.802 29.700 -0.011 0.000 0.746 35 E HN 0.359 nan 8.360 nan 0.000 0.450 36 E N 0.691 120.865 120.200 -0.044 0.000 2.047 36 E HA -0.162 4.189 4.350 0.001 0.000 0.191 36 E C 2.383 179.011 176.600 0.047 0.000 0.987 36 E CA 0.763 57.163 56.400 0.001 0.000 0.799 36 E CB -0.365 29.373 29.700 0.064 0.000 0.752 36 E HN 0.394 nan 8.360 nan 0.000 0.449 37 L N 0.839 122.003 121.223 -0.098 0.000 2.013 37 L HA -0.240 4.100 4.340 0.001 0.000 0.212 37 L C 2.525 179.403 176.870 0.012 0.000 1.073 37 L CA 1.473 56.265 54.840 -0.081 0.000 0.753 37 L CB -0.442 41.438 42.059 -0.298 0.000 0.890 37 L HN 0.101 nan 8.230 nan 0.000 0.432 38 K N 0.157 120.540 120.400 -0.029 0.000 2.103 38 K HA -0.199 4.121 4.320 0.001 0.000 0.207 38 K C 2.115 178.708 176.600 -0.012 0.000 1.048 38 K CA 1.393 57.673 56.287 -0.013 0.000 0.930 38 K CB -0.086 32.400 32.500 -0.022 0.000 0.716 38 K HN 0.301 nan 8.250 nan 0.000 0.444 39 K N -0.346 120.027 120.400 -0.046 0.000 2.211 39 K HA -0.125 4.195 4.320 0.001 0.000 0.203 39 K C 1.563 178.079 176.600 -0.141 0.000 1.050 39 K CA 1.130 57.346 56.287 -0.119 0.000 0.945 39 K CB -0.023 32.354 32.500 -0.204 0.000 0.732 39 K HN 0.158 nan 8.250 nan 0.000 0.451 40 Y N 0.152 120.438 120.300 -0.024 0.000 2.529 40 Y HA 0.079 4.629 4.550 0.000 0.000 0.290 40 Y C 1.387 177.290 175.900 0.006 0.000 1.177 40 Y CA 0.581 58.678 58.100 -0.004 0.000 1.305 40 Y CB 0.402 38.859 38.460 -0.004 0.000 1.047 40 Y HN 0.238 nan 8.280 nan 0.000 0.522 41 G N 0.709 109.579 108.800 0.116 0.000 2.160 41 G HA2 -0.273 3.688 3.960 0.001 0.000 0.251 41 G HA3 -0.273 3.688 3.960 0.001 0.000 0.251 41 G C 0.160 175.107 174.900 0.079 0.000 1.008 41 G CA 0.232 45.379 45.100 0.079 0.000 0.724 41 G HN 0.474 nan 8.290 nan 0.000 0.514 42 V N -1.878 118.086 119.914 0.083 0.000 2.572 42 V HA 0.755 4.876 4.120 0.001 0.000 0.291 42 V C 0.958 177.070 176.094 0.029 0.000 1.039 42 V CA 1.096 63.430 62.300 0.056 0.000 1.055 42 V CB 1.372 33.220 31.823 0.042 0.000 0.969 42 V HN 0.296 nan 8.190 nan 0.000 0.482 43 T N 3.210 117.774 114.554 0.017 0.000 2.985 43 T HA 0.244 4.595 4.350 0.001 0.000 0.254 43 T C 0.470 175.188 174.700 0.030 0.000 1.021 43 T CA 0.719 62.826 62.100 0.012 0.000 0.957 43 T CB 0.144 69.003 68.868 -0.014 0.000 1.047 43 T HN 0.873 nan 8.240 nan 0.000 0.511 44 T N 1.608 116.178 114.554 0.027 0.000 2.956 44 T HA 0.644 4.994 4.350 0.001 0.000 0.312 44 T C -1.227 173.505 174.700 0.053 0.000 1.151 44 T CA -0.527 61.594 62.100 0.036 0.000 1.024 44 T CB 2.077 70.951 68.868 0.009 0.000 1.140 44 T HN 0.044 nan 8.240 nan 0.000 0.473 45 I N 2.049 122.636 120.570 0.029 0.000 2.466 45 I HA 0.516 4.687 4.170 0.001 0.000 0.289 45 I C -0.792 175.293 176.117 -0.053 0.000 1.026 45 I CA -1.118 60.229 61.300 0.079 0.000 1.078 45 I CB 2.072 40.187 38.000 0.191 0.000 1.249 45 I HN 0.271 nan 8.210 nan 0.000 0.429 46 V N 6.808 126.695 119.914 -0.045 0.000 2.384 46 V HA 0.424 4.544 4.120 0.001 0.000 0.287 46 V C 0.059 175.999 176.094 -0.256 0.000 1.020 46 V CA -0.661 61.509 62.300 -0.216 0.000 0.850 46 V CB 1.483 33.240 31.823 -0.110 0.000 0.987 46 V HN 0.634 nan 8.190 nan 0.000 0.436 47 R N 3.398 123.693 120.500 -0.342 0.000 2.215 47 R HA 0.342 4.683 4.340 0.001 0.000 0.336 47 R C 0.569 176.675 176.300 -0.323 0.000 0.996 47 R CA -0.339 55.476 56.100 -0.475 0.000 0.847 47 R CB 1.601 31.657 30.300 -0.407 0.000 1.127 47 R HN 0.708 nan 8.270 nan 0.000 0.465 48 V N -1.407 118.286 119.914 -0.367 0.000 3.647 48 V HA 0.188 4.308 4.120 0.001 0.000 0.279 48 V C 0.564 176.353 176.094 -0.507 0.000 1.314 48 V CA 0.072 62.121 62.300 -0.419 0.000 1.125 48 V CB -0.369 31.106 31.823 -0.580 0.000 0.907 48 V HN 0.607 nan 8.190 nan 0.000 0.434 49 c N -0.856 117.535 118.600 -0.349 0.000 3.455 49 c HA 0.460 5.031 4.570 0.001 0.000 0.357 49 c C 0.423 174.416 174.090 -0.162 0.000 3.109 49 c CA -0.725 55.450 56.329 -0.255 0.000 1.483 49 c CB 1.358 43.742 42.510 -0.209 0.000 3.542 49 c HN 0.559 nan 8.230 nan 0.000 0.511 50 E N 0.805 120.943 120.200 -0.104 0.000 2.442 50 E HA 0.329 4.679 4.350 0.001 0.000 0.262 50 E C -0.393 176.163 176.600 -0.074 0.000 1.004 50 E CA 0.015 56.371 56.400 -0.072 0.000 0.928 50 E CB 0.549 30.223 29.700 -0.043 0.000 0.937 50 E HN 0.682 nan 8.360 nan 0.000 0.446 51 A N 3.564 126.328 122.820 -0.094 0.000 2.316 51 A HA 0.189 4.509 4.320 0.001 0.000 0.311 51 A C 0.715 178.232 177.584 -0.113 0.000 1.339 51 A CA -0.204 51.743 52.037 -0.150 0.000 0.960 51 A CB 0.246 19.145 19.000 -0.168 0.000 1.152 51 A HN 0.745 nan 8.150 nan 0.000 0.547 52 T N -0.721 113.785 114.554 -0.079 0.000 3.022 52 T HA 0.310 4.660 4.350 0.001 0.000 0.250 52 T C 0.200 174.945 174.700 0.076 0.000 1.060 52 T CA 0.620 62.731 62.100 0.019 0.000 1.013 52 T CB -0.514 68.409 68.868 0.092 0.000 0.982 52 T HN 0.786 nan 8.240 nan 0.000 0.508 53 Y N -0.426 119.859 120.300 -0.025 0.000 2.581 53 Y HA 0.767 5.318 4.550 0.001 0.000 0.345 53 Y C -0.929 174.966 175.900 -0.009 0.000 1.036 53 Y CA -2.303 55.779 58.100 -0.030 0.000 1.042 53 Y CB 0.695 39.116 38.460 -0.064 0.000 1.289 53 Y HN -0.109 nan 8.280 nan 0.000 0.471 54 D N 0.665 121.151 120.400 0.144 0.000 2.389 54 D HA 0.193 4.833 4.640 0.001 0.000 0.247 54 D C 0.836 177.231 176.300 0.158 0.000 1.128 54 D CA 0.363 54.410 54.000 0.077 0.000 0.884 54 D CB 1.354 42.199 40.800 0.075 0.000 1.194 54 D HN 0.783 nan 8.370 nan 0.000 0.441 55 T N -1.016 113.579 114.554 0.070 0.000 3.105 55 T HA 0.005 4.355 4.350 0.001 0.000 0.253 55 T C 1.690 176.452 174.700 0.103 0.000 1.047 55 T CA 0.440 62.610 62.100 0.117 0.000 0.944 55 T CB -0.360 68.524 68.868 0.027 0.000 1.016 55 T HN 0.459 nan 8.240 nan 0.000 0.544 56 T N 1.074 115.676 114.554 0.081 0.000 2.684 56 T HA -0.081 4.270 4.350 0.001 0.000 0.267 56 T C 1.742 176.488 174.700 0.076 0.000 1.036 56 T CA 0.780 62.921 62.100 0.068 0.000 1.148 56 T CB -0.717 68.183 68.868 0.053 0.000 0.863 56 T HN 0.214 nan 8.240 nan 0.000 0.436 57 L N 0.950 122.225 121.223 0.086 0.000 2.093 57 L HA 0.082 4.422 4.340 0.001 0.000 0.208 57 L C 2.848 179.773 176.870 0.091 0.000 1.085 57 L CA 1.083 55.971 54.840 0.079 0.000 0.755 57 L CB -0.668 41.438 42.059 0.078 0.000 0.904 57 L HN 0.204 nan 8.230 nan 0.000 0.435 58 V N -0.735 119.255 119.914 0.127 0.000 2.307 58 V HA -0.234 3.887 4.120 0.001 0.000 0.245 58 V C 2.495 178.653 176.094 0.107 0.000 1.045 58 V CA 1.586 63.969 62.300 0.137 0.000 1.024 58 V CB -0.571 31.383 31.823 0.219 0.000 0.651 58 V HN 0.425 nan 8.190 nan 0.000 0.449 59 E N 0.051 120.315 120.200 0.106 0.000 2.110 59 E HA -0.198 4.153 4.350 0.001 0.000 0.193 59 E C 2.256 178.902 176.600 0.077 0.000 0.988 59 E CA 0.853 57.315 56.400 0.103 0.000 0.804 59 E CB -0.246 29.518 29.700 0.106 0.000 0.745 59 E HN 0.466 nan 8.360 nan 0.000 0.458 60 K N 0.812 121.251 120.400 0.065 0.000 2.147 60 K HA -0.096 4.224 4.320 0.001 0.000 0.205 60 K C 1.601 178.225 176.600 0.041 0.000 1.049 60 K CA 0.664 56.979 56.287 0.048 0.000 0.936 60 K CB 0.018 32.544 32.500 0.044 0.000 0.722 60 K HN 0.119 nan 8.250 nan 0.000 0.446 61 E N -0.210 120.017 120.200 0.046 0.000 2.494 61 E HA 0.014 4.365 4.350 0.001 0.000 0.193 61 E C 0.770 177.389 176.600 0.032 0.000 1.074 61 E CA 0.405 56.825 56.400 0.035 0.000 0.867 61 E CB 0.107 29.827 29.700 0.033 0.000 0.924 61 E HN 0.469 nan 8.360 nan 0.000 0.502 62 G N 1.442 110.266 108.800 0.041 0.000 2.132 62 G HA2 -0.209 3.752 3.960 0.001 0.000 0.234 62 G HA3 -0.209 3.752 3.960 0.001 0.000 0.234 62 G C 0.085 175.015 174.900 0.050 0.000 0.989 62 G CA -0.178 44.945 45.100 0.037 0.000 0.676 62 G HN 0.156 nan 8.290 nan 0.000 0.522 63 I N 1.443 122.054 120.570 0.069 0.000 2.359 63 I HA 0.332 4.502 4.170 0.001 0.000 0.284 63 I C 0.420 176.613 176.117 0.127 0.000 1.018 63 I CA -1.679 59.670 61.300 0.081 0.000 1.173 63 I CB 0.647 38.685 38.000 0.064 0.000 1.326 63 I HN 0.213 nan 8.210 nan 0.000 0.462 64 H N 6.103 125.180 119.070 0.012 0.000 2.722 64 H HA 0.444 5.001 4.556 0.001 0.000 0.328 64 H C -0.920 174.406 175.328 -0.003 0.000 1.067 64 H CA -0.019 56.030 56.048 0.003 0.000 1.447 64 H CB 1.066 30.819 29.762 -0.015 0.000 1.469 64 H HN 0.296 nan 8.280 nan 0.000 0.544 65 V N 7.482 127.143 119.914 -0.422 0.000 2.398 65 V HA 0.263 4.384 4.120 0.001 0.000 0.286 65 V C -0.127 175.610 176.094 -0.595 0.000 1.026 65 V CA -0.761 61.327 62.300 -0.354 0.000 0.868 65 V CB 1.272 33.012 31.823 -0.139 0.000 0.982 65 V HN 0.610 nan 8.190 nan 0.000 0.443 66 L N 4.155 125.059 121.223 -0.531 0.000 2.333 66 L HA 0.586 4.926 4.340 0.001 0.000 0.280 66 L C -0.802 175.738 176.870 -0.549 0.000 1.004 66 L CA -0.588 53.872 54.840 -0.634 0.000 0.820 66 L CB 1.949 43.406 42.059 -1.002 0.000 1.247 66 L HN 0.524 nan 8.230 nan 0.000 0.416 67 D N 3.397 123.602 120.400 -0.325 0.000 2.443 67 D HA 0.226 4.866 4.640 0.001 0.000 0.221 67 D C -0.901 175.487 176.300 0.146 0.000 1.097 67 D CA -0.076 53.840 54.000 -0.140 0.000 0.865 67 D CB 0.972 41.724 40.800 -0.080 0.000 1.034 67 D HN 0.294 nan 8.370 nan 0.000 0.511 68 W N 3.440 124.716 121.300 -0.040 0.000 2.165 68 W HA 0.278 4.939 4.660 0.000 0.000 0.288 68 W C -2.450 174.062 176.519 -0.011 0.000 0.900 68 W CA -2.595 54.759 57.345 0.015 0.000 1.914 68 W CB -0.099 29.408 29.460 0.078 0.000 2.091 68 W HN 0.111 nan 8.180 nan 0.000 0.399 69 P HA 0.158 nan 4.420 nan 0.000 0.271 69 P C -0.714 176.634 177.300 0.079 0.000 1.216 69 P CA 0.315 63.398 63.100 -0.028 0.000 0.776 69 P CB 0.379 32.057 31.700 -0.035 0.000 0.881 70 F N -0.905 119.040 119.950 -0.008 0.000 2.557 70 F HA 0.461 4.988 4.527 0.000 0.000 0.316 70 F C -0.682 175.100 175.800 -0.031 0.000 1.141 70 F CA -1.831 56.151 58.000 -0.029 0.000 0.922 70 F CB 0.269 39.239 39.000 -0.049 0.000 1.194 70 F HN 0.061 nan 8.300 nan 0.000 0.443 71 D N 2.910 123.417 120.400 0.179 0.000 2.730 71 D HA 0.033 4.674 4.640 0.001 0.000 0.225 71 D C -0.274 176.117 176.300 0.152 0.000 1.107 71 D CA 1.012 55.074 54.000 0.103 0.000 0.837 71 D CB 0.276 41.115 40.800 0.066 0.000 1.171 71 D HN 0.702 nan 8.370 nan 0.000 0.498 72 D N 0.682 121.132 120.400 0.083 0.000 2.449 72 D HA 0.301 4.942 4.640 0.001 0.000 0.236 72 D C 1.616 177.998 176.300 0.136 0.000 1.149 72 D CA 0.083 54.145 54.000 0.105 0.000 0.878 72 D CB 0.391 41.218 40.800 0.046 0.000 1.198 72 D HN 0.514 nan 8.370 nan 0.000 0.446 73 G N 0.846 109.766 108.800 0.199 0.000 2.451 73 G HA2 -0.292 3.668 3.960 0.001 0.000 0.253 73 G HA3 -0.292 3.668 3.960 0.001 0.000 0.253 73 G C 0.545 175.568 174.900 0.205 0.000 1.033 73 G CA 0.531 45.764 45.100 0.222 0.000 0.633 73 G HN 1.199 nan 8.290 nan 0.000 0.537 74 A N 1.439 124.318 122.820 0.099 0.000 2.388 74 A HA 0.687 5.007 4.320 0.001 0.000 0.257 74 A C -1.774 175.633 177.584 -0.294 0.000 1.095 74 A CA -0.723 51.281 52.037 -0.055 0.000 0.791 74 A CB 0.571 19.567 19.000 -0.007 0.000 1.029 74 A HN 0.245 nan 8.150 nan 0.000 0.489 75 P HA 0.343 nan 4.420 nan 0.000 0.275 75 P C -2.532 174.383 177.300 -0.642 0.000 1.228 75 P CA -1.096 61.379 63.100 -1.042 0.000 0.786 75 P CB 0.011 31.160 31.700 -0.918 0.000 0.927 76 P HA 0.040 nan 4.420 nan 0.000 0.268 76 P C -0.039 177.052 177.300 -0.348 0.000 1.204 76 P CA 0.033 62.693 63.100 -0.733 0.000 0.768 76 P CB 0.169 31.300 31.700 -0.948 0.000 0.842 77 S N 2.318 117.890 115.700 -0.214 0.000 2.576 77 S HA 0.029 4.499 4.470 0.001 0.000 0.272 77 S C 1.237 175.770 174.600 -0.112 0.000 1.352 77 S CA -0.304 57.815 58.200 -0.135 0.000 1.021 77 S CB 0.216 63.360 63.200 -0.094 0.000 0.887 77 S HN 0.340 nan 8.310 nan 0.000 0.542 78 N N 1.172 119.827 118.700 -0.076 0.000 2.205 78 N HA -0.181 4.560 4.740 0.001 0.000 0.186 78 N C 1.706 177.183 175.510 -0.055 0.000 1.015 78 N CA 1.615 54.638 53.050 -0.045 0.000 0.862 78 N CB -0.540 37.924 38.487 -0.040 0.000 0.986 78 N HN 0.812 nan 8.380 nan 0.000 0.429 79 Q N 0.967 120.716 119.800 -0.084 0.000 2.119 79 Q HA 0.096 4.436 4.340 0.001 0.000 0.201 79 Q C 2.021 177.910 176.000 -0.186 0.000 0.972 79 Q CA 0.894 56.629 55.803 -0.114 0.000 0.847 79 Q CB -0.155 28.514 28.738 -0.116 0.000 0.903 79 Q HN 0.376 nan 8.270 nan 0.000 0.433 80 I N -0.742 119.707 120.570 -0.202 0.000 2.226 80 I HA -0.248 3.923 4.170 0.001 0.000 0.245 80 I C 1.941 177.972 176.117 -0.142 0.000 1.100 80 I CA 0.805 61.933 61.300 -0.288 0.000 1.374 80 I CB -0.215 37.682 38.000 -0.171 0.000 1.057 80 I HN 0.076 nan 8.210 nan 0.000 0.413 81 V N 0.770 120.658 119.914 -0.043 0.000 2.343 81 V HA -0.300 3.820 4.120 0.001 0.000 0.247 81 V C 2.063 178.248 176.094 0.152 0.000 1.051 81 V CA 1.966 64.330 62.300 0.108 0.000 1.036 81 V CB -0.675 31.232 31.823 0.141 0.000 0.654 81 V HN 0.403 nan 8.190 nan 0.000 0.451 82 D N -0.009 120.418 120.400 0.046 0.000 2.117 82 D HA -0.150 4.490 4.640 0.001 0.000 0.197 82 D C 1.935 178.248 176.300 0.021 0.000 0.987 82 D CA 1.391 55.413 54.000 0.037 0.000 0.829 82 D CB -0.365 40.431 40.800 -0.007 0.000 0.961 82 D HN 0.405 nan 8.370 nan 0.000 0.460 83 D N -0.129 120.216 120.400 -0.092 0.000 2.144 83 D HA -0.140 4.500 4.640 0.001 0.000 0.199 83 D C 1.847 178.212 176.300 0.109 0.000 0.984 83 D CA 0.435 54.343 54.000 -0.153 0.000 0.834 83 D CB -0.393 40.007 40.800 -0.668 0.000 0.955 83 D HN 0.417 nan 8.370 nan 0.000 0.465 84 W N 0.879 122.170 121.300 -0.015 0.000 2.354 84 W HA -0.191 4.470 4.660 0.001 0.000 0.315 84 W C 1.406 178.084 176.519 0.265 0.000 1.206 84 W CA 0.394 57.933 57.345 0.322 0.000 1.290 84 W CB -0.260 29.365 29.460 0.276 0.000 1.152 84 W HN -0.068 nan 8.180 nan 0.000 0.489 85 L N 1.353 122.652 121.223 0.126 0.000 2.131 85 L HA -0.195 4.145 4.340 0.001 0.000 0.210 85 L C 2.929 179.790 176.870 -0.015 0.000 1.092 85 L CA 2.214 57.052 54.840 -0.002 0.000 0.759 85 L CB -1.717 40.415 42.059 0.123 0.000 0.903 85 L HN 0.003 nan 8.230 nan 0.000 0.435 86 S N -0.948 114.774 115.700 0.037 0.000 2.383 86 S HA -0.148 4.323 4.470 0.001 0.000 0.227 86 S C 2.010 176.619 174.600 0.015 0.000 1.026 86 S CA 1.055 59.272 58.200 0.029 0.000 0.981 86 S CB -0.217 63.014 63.200 0.052 0.000 0.818 86 S HN 0.319 nan 8.310 nan 0.000 0.472 87 L N 1.567 122.820 121.223 0.050 0.000 2.056 87 L HA 0.049 4.389 4.340 0.001 0.000 0.207 87 L C 2.276 179.041 176.870 -0.175 0.000 1.078 87 L CA 1.590 56.433 54.840 0.005 0.000 0.749 87 L CB -0.698 41.452 42.059 0.153 0.000 0.901 87 L HN 0.203 nan 8.230 nan 0.000 0.433 88 V N 0.036 119.800 119.914 -0.250 0.000 2.295 88 V HA -0.320 3.800 4.120 0.001 0.000 0.246 88 V C 2.641 178.738 176.094 0.003 0.000 1.049 88 V CA 2.154 64.360 62.300 -0.156 0.000 1.024 88 V CB -0.724 31.053 31.823 -0.077 0.000 0.648 88 V HN 0.544 nan 8.190 nan 0.000 0.447 89 K N 0.056 120.441 120.400 -0.025 0.000 1.991 89 K HA -0.226 4.094 4.320 0.001 0.000 0.212 89 K C 2.241 178.819 176.600 -0.036 0.000 1.049 89 K CA 2.349 58.619 56.287 -0.029 0.000 0.932 89 K CB -0.295 32.174 32.500 -0.052 0.000 0.717 89 K HN 0.460 nan 8.250 nan 0.000 0.441 90 I N 0.484 121.019 120.570 -0.059 0.000 2.286 90 I HA -0.251 3.919 4.170 0.001 0.000 0.245 90 I C 1.738 177.796 176.117 -0.098 0.000 1.104 90 I CA 1.251 62.514 61.300 -0.061 0.000 1.397 90 I CB -0.023 37.950 38.000 -0.044 0.000 1.072 90 I HN 0.164 nan 8.210 nan 0.000 0.417 91 K N 0.883 121.163 120.400 -0.199 0.000 2.026 91 K HA -0.163 4.157 4.320 0.001 0.000 0.208 91 K C 1.931 178.364 176.600 -0.277 0.000 1.048 91 K CA 1.830 57.934 56.287 -0.306 0.000 0.929 91 K CB -0.936 31.247 32.500 -0.527 0.000 0.713 91 K HN 0.396 nan 8.250 nan 0.000 0.439 92 F N 0.615 120.527 119.950 -0.064 0.000 2.604 92 F HA -0.027 4.501 4.527 0.001 0.000 0.298 92 F C 2.577 178.351 175.800 -0.043 0.000 1.131 92 F CA 0.364 58.328 58.000 -0.061 0.000 1.457 92 F CB -0.010 38.949 39.000 -0.069 0.000 1.095 92 F HN 0.032 nan 8.300 nan 0.000 0.574 93 R N 0.538 121.090 120.500 0.085 0.000 2.074 93 R HA 0.003 4.343 4.340 0.001 0.000 0.218 93 R C 1.924 178.234 176.300 0.015 0.000 1.137 93 R CA 0.776 56.900 56.100 0.040 0.000 0.998 93 R CB -0.035 30.267 30.300 0.004 0.000 0.895 93 R HN 0.167 nan 8.270 nan 0.000 0.442 94 E N 0.090 120.285 120.200 -0.009 0.000 2.274 94 E HA -0.090 4.261 4.350 0.001 0.000 0.194 94 E C -0.243 176.350 176.600 -0.011 0.000 0.996 94 E CA 0.758 57.148 56.400 -0.015 0.000 0.840 94 E CB 0.359 30.041 29.700 -0.030 0.000 0.772 94 E HN 0.342 nan 8.360 nan 0.000 0.491 95 E N 1.021 121.216 120.200 -0.009 0.000 3.037 95 E HA 0.195 4.545 4.350 0.001 0.000 0.220 95 E C -2.631 173.996 176.600 0.045 0.000 1.142 95 E CA -1.937 54.465 56.400 0.003 0.000 0.888 95 E CB 1.374 31.060 29.700 -0.024 0.000 1.329 95 E HN -0.022 nan 8.360 nan 0.000 0.409 96 P HA -0.051 nan 4.420 nan 0.000 0.261 96 P C 0.844 178.188 177.300 0.073 0.000 1.183 96 P CA 0.991 64.133 63.100 0.069 0.000 0.761 96 P CB 0.606 32.331 31.700 0.041 0.000 0.785 97 G N 1.622 110.480 108.800 0.097 0.000 2.159 97 G HA2 -0.287 3.673 3.960 0.001 0.000 0.256 97 G HA3 -0.287 3.673 3.960 0.001 0.000 0.256 97 G C 0.499 175.464 174.900 0.109 0.000 0.977 97 G CA 0.005 45.154 45.100 0.081 0.000 0.652 97 G HN 0.838 nan 8.290 nan 0.000 0.531 98 C N -1.125 118.266 119.300 0.152 0.000 2.480 98 C HA 0.888 5.349 4.460 0.001 0.000 0.344 98 C C 1.247 176.368 174.990 0.217 0.000 1.380 98 C CA -0.667 58.426 59.018 0.126 0.000 2.386 98 C CB 1.231 28.995 27.740 0.040 0.000 2.210 98 C HN 1.288 nan 8.230 nan 0.000 0.640 99 C N 0.958 120.346 119.300 0.146 0.000 2.797 99 C HA 0.753 5.213 4.460 0.001 0.000 0.306 99 C C -0.698 174.352 174.990 0.099 0.000 1.207 99 C CA -0.593 58.533 59.018 0.179 0.000 1.507 99 C CB 0.236 28.066 27.740 0.150 0.000 2.028 99 C HN 0.882 nan 8.230 nan 0.000 0.475 100 I N 4.710 125.372 120.570 0.153 0.000 2.362 100 I HA 0.546 4.716 4.170 0.001 0.000 0.289 100 I C 0.556 176.881 176.117 0.347 0.000 0.994 100 I CA -0.114 61.308 61.300 0.203 0.000 1.158 100 I CB 1.597 39.754 38.000 0.262 0.000 1.315 100 I HN 0.858 nan 8.210 nan 0.000 0.451 101 A N 6.595 129.562 122.820 0.245 0.000 2.303 101 A HA 0.866 5.186 4.320 0.001 0.000 0.317 101 A C -0.652 177.087 177.584 0.259 0.000 1.149 101 A CA -0.426 51.751 52.037 0.233 0.000 0.822 101 A CB 1.234 20.324 19.000 0.149 0.000 1.131 101 A HN 0.466 nan 8.150 nan 0.000 0.493 102 V N 2.399 122.448 119.914 0.225 0.000 2.808 102 V HA 0.647 4.768 4.120 0.001 0.000 0.308 102 V C -0.720 175.451 176.094 0.129 0.000 1.099 102 V CA -0.501 61.870 62.300 0.119 0.000 0.920 102 V CB 1.845 33.692 31.823 0.040 0.000 1.014 102 V HN 1.340 nan 8.190 nan 0.000 0.425 103 H N 0.912 119.984 119.070 0.004 0.000 3.037 103 H HA 0.793 5.349 4.556 0.000 0.000 0.355 103 H C -0.428 174.854 175.328 -0.077 0.000 1.263 103 H CA -0.303 55.728 56.048 -0.028 0.000 1.129 103 H CB 1.295 31.082 29.762 0.042 0.000 1.861 103 H HN 0.691 nan 8.280 nan 0.000 0.546 104 c N 0.959 119.565 118.600 0.010 0.000 2.332 104 c HA 0.565 5.135 4.570 0.001 0.000 0.070 104 c C 1.497 175.633 174.090 0.077 0.000 2.415 104 c CA 0.592 56.871 56.329 -0.083 0.000 1.820 104 c CB 0.654 43.091 42.510 -0.121 0.000 2.740 104 c HN 0.749 nan 8.230 nan 0.000 0.314 105 V N -0.013 119.914 119.914 0.022 0.000 3.305 105 V HA 0.596 4.716 4.120 0.001 0.000 0.247 105 V C 0.309 176.421 176.094 0.030 0.000 1.426 105 V CA 0.918 63.245 62.300 0.045 0.000 1.162 105 V CB 0.861 32.686 31.823 0.003 0.000 0.961 105 V HN 0.977 nan 8.190 nan 0.000 0.449 106 A N -0.066 122.761 122.820 0.011 0.000 2.855 106 A HA 0.765 5.085 4.320 0.001 0.000 0.313 106 A C 0.284 177.879 177.584 0.019 0.000 1.173 106 A CA 0.366 52.416 52.037 0.022 0.000 0.753 106 A CB 0.105 19.111 19.000 0.010 0.000 1.200 106 A HN 1.748 nan 8.150 nan 0.000 0.442 107 G N 0.408 109.234 108.800 0.044 0.000 2.712 107 G HA2 0.055 4.015 3.960 0.001 0.000 0.683 107 G HA3 0.055 4.015 3.960 0.001 0.000 0.683 107 G C 0.401 175.189 174.900 -0.187 0.000 1.320 107 G CA -0.510 44.580 45.100 -0.017 0.000 0.847 107 G HN 0.858 nan 8.290 nan 0.000 0.553 108 L N 1.405 122.474 121.223 -0.256 0.000 2.010 108 L HA -0.055 4.285 4.340 0.001 0.000 0.219 108 L C 3.035 179.795 176.870 -0.184 0.000 1.077 108 L CA 3.776 58.462 54.840 -0.257 0.000 0.773 108 L CB -2.230 39.688 42.059 -0.234 0.000 0.892 108 L HN 2.570 nan 8.230 nan 0.000 0.436 109 G N 0.616 109.331 108.800 -0.142 0.000 2.622 109 G HA2 -0.417 3.543 3.960 0.001 0.000 0.307 109 G HA3 -0.417 3.543 3.960 0.001 0.000 0.307 109 G C 0.917 175.749 174.900 -0.113 0.000 1.226 109 G CA 0.739 45.775 45.100 -0.107 0.000 0.997 109 G HN 0.549 nan 8.290 nan 0.000 0.551 110 R N 1.049 121.499 120.500 -0.084 0.000 2.359 110 R HA 0.631 4.972 4.340 0.001 0.000 0.231 110 R C 2.334 178.620 176.300 -0.022 0.000 0.913 110 R CA 1.261 57.362 56.100 0.002 0.000 1.075 110 R CB -0.048 30.318 30.300 0.110 0.000 1.087 110 R HN 0.907 nan 8.270 nan 0.000 0.515 111 A N 2.890 125.637 122.820 -0.122 0.000 1.940 111 A HA -0.019 4.301 4.320 0.001 0.000 0.219 111 A C -0.386 177.121 177.584 -0.128 0.000 1.176 111 A CA 0.765 52.727 52.037 -0.126 0.000 0.631 111 A CB -1.004 17.925 19.000 -0.118 0.000 0.814 111 A HN 0.298 nan 8.150 nan 0.000 0.446 112 P HA -0.068 nan 4.420 nan 0.000 0.222 112 P C 1.496 178.789 177.300 -0.012 0.000 1.147 112 P CA 0.863 63.814 63.100 -0.249 0.000 0.790 112 P CB -0.084 31.171 31.700 -0.742 0.000 0.780 113 V N -0.244 119.721 119.914 0.085 0.000 2.255 113 V HA -0.259 3.862 4.120 0.001 0.000 0.247 113 V C 2.383 178.457 176.094 -0.033 0.000 1.051 113 V CA 1.777 64.198 62.300 0.201 0.000 1.018 113 V CB -1.270 30.701 31.823 0.247 0.000 0.641 113 V HN 0.109 nan 8.190 nan 0.000 0.445 114 L N -0.445 120.642 121.223 -0.227 0.000 2.083 114 L HA -0.146 4.195 4.340 0.001 0.000 0.209 114 L C 2.468 179.117 176.870 -0.368 0.000 1.083 114 L CA 1.038 55.496 54.840 -0.636 0.000 0.752 114 L CB -0.627 40.629 42.059 -1.339 0.000 0.899 114 L HN 0.228 nan 8.230 nan 0.000 0.433 115 V N 0.165 119.923 119.914 -0.259 0.000 2.295 115 V HA -0.297 3.823 4.120 0.001 0.000 0.246 115 V C 2.797 178.873 176.094 -0.030 0.000 1.049 115 V CA 1.814 63.972 62.300 -0.236 0.000 1.024 115 V CB -0.930 30.775 31.823 -0.196 0.000 0.648 115 V HN 0.486 nan 8.190 nan 0.000 0.447 116 A N -0.202 122.659 122.820 0.069 0.000 1.908 116 A HA -0.198 4.122 4.320 0.001 0.000 0.218 116 A C 2.116 179.713 177.584 0.021 0.000 1.181 116 A CA 1.894 53.980 52.037 0.083 0.000 0.627 116 A CB -0.600 18.454 19.000 0.090 0.000 0.818 116 A HN 0.414 nan 8.150 nan 0.000 0.445 117 L N -0.469 120.738 121.223 -0.028 0.000 2.079 117 L HA -0.141 4.199 4.340 0.001 0.000 0.210 117 L C 2.959 179.962 176.870 0.222 0.000 1.081 117 L CA 1.871 56.684 54.840 -0.044 0.000 0.752 117 L CB -1.038 40.935 42.059 -0.142 0.000 0.896 117 L HN 0.414 nan 8.230 nan 0.000 0.433 118 A N -0.988 122.051 122.820 0.365 0.000 1.930 118 A HA -0.138 4.182 4.320 0.001 0.000 0.217 118 A C 2.295 180.068 177.584 0.316 0.000 1.175 118 A CA 1.421 53.703 52.037 0.408 0.000 0.627 118 A CB -0.644 18.626 19.000 0.450 0.000 0.815 118 A HN 0.390 nan 8.150 nan 0.000 0.443 119 L N -0.719 120.625 121.223 0.201 0.000 2.093 119 L HA -0.138 4.203 4.340 0.001 0.000 0.208 119 L C 2.426 179.340 176.870 0.074 0.000 1.085 119 L CA 1.081 55.975 54.840 0.090 0.000 0.755 119 L CB -0.517 41.502 42.059 -0.067 0.000 0.904 119 L HN 0.355 nan 8.230 nan 0.000 0.435 120 I N -0.318 120.318 120.570 0.111 0.000 2.286 120 I HA -0.246 3.925 4.170 0.001 0.000 0.248 120 I C 2.447 178.687 176.117 0.204 0.000 1.115 120 I CA 0.944 62.332 61.300 0.146 0.000 1.392 120 I CB -0.126 38.003 38.000 0.215 0.000 1.065 120 I HN 0.196 nan 8.210 nan 0.000 0.418 121 E N 0.914 121.272 120.200 0.263 0.000 2.204 121 E HA -0.123 4.228 4.350 0.001 0.000 0.194 121 E C 2.085 178.882 176.600 0.328 0.000 0.989 121 E CA 1.063 57.645 56.400 0.302 0.000 0.824 121 E CB -0.408 29.495 29.700 0.338 0.000 0.756 121 E HN 0.436 nan 8.360 nan 0.000 0.477 122 G N -1.074 107.879 108.800 0.256 0.000 2.848 122 G HA2 0.333 4.293 3.960 0.001 0.000 0.208 122 G HA3 0.333 4.293 3.960 0.001 0.000 0.208 122 G C 0.578 175.505 174.900 0.045 0.000 1.152 122 G CA 0.473 45.587 45.100 0.023 0.000 0.789 122 G HN 0.531 nan 8.290 nan 0.000 0.531 126 Y N 0.532 120.816 120.300 -0.027 0.000 2.207 126 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 126 Y C 1.319 177.142 175.900 -0.127 0.000 1.156 126 Y CA 1.774 59.827 58.100 -0.079 0.000 1.182 126 Y CB -0.247 38.171 38.460 -0.070 0.000 0.979 126 Y HN 0.642 nan 8.280 nan 0.000 0.521 127 E N 0.800 120.393 120.200 -1.010 0.000 2.077 127 E HA -0.171 4.179 4.350 0.001 0.000 0.193 127 E C 1.678 178.072 176.600 -0.343 0.000 0.989 127 E CA 1.603 57.538 56.400 -0.777 0.000 0.800 127 E CB -0.260 29.048 29.700 -0.655 0.000 0.746 127 E HN 0.591 nan 8.360 nan 0.000 0.452 128 D N 0.443 120.694 120.400 -0.249 0.000 2.097 128 D HA -0.129 4.511 4.640 0.001 0.000 0.195 128 D C 1.905 178.142 176.300 -0.105 0.000 0.989 128 D CA 1.475 55.384 54.000 -0.151 0.000 0.827 128 D CB -0.503 40.202 40.800 -0.159 0.000 0.966 128 D HN 0.217 nan 8.370 nan 0.000 0.456 129 A N 0.766 123.509 122.820 -0.128 0.000 1.902 129 A HA -0.141 4.179 4.320 0.001 0.000 0.217 129 A C 2.525 180.114 177.584 0.008 0.000 1.181 129 A CA 1.265 53.264 52.037 -0.063 0.000 0.623 129 A CB -0.795 18.169 19.000 -0.061 0.000 0.818 129 A HN 0.151 nan 8.150 nan 0.000 0.443 130 V N 0.079 119.915 119.914 -0.129 0.000 2.343 130 V HA -0.255 3.865 4.120 0.001 0.000 0.247 130 V C 2.750 178.871 176.094 0.045 0.000 1.051 130 V CA 2.044 64.250 62.300 -0.156 0.000 1.036 130 V CB -0.698 30.935 31.823 -0.317 0.000 0.654 130 V HN 0.567 nan 8.190 nan 0.000 0.451 131 Q N -1.155 118.650 119.800 0.008 0.000 2.079 131 Q HA -0.175 4.165 4.340 0.001 0.000 0.200 131 Q C 2.142 178.201 176.000 0.098 0.000 0.974 131 Q CA 1.630 57.457 55.803 0.040 0.000 0.840 131 Q CB -0.523 28.219 28.738 0.007 0.000 0.898 131 Q HN 0.630 nan 8.270 nan 0.000 0.430 132 F N 1.281 121.207 119.950 -0.040 0.000 2.161 132 F HA -0.207 4.321 4.527 0.002 0.000 0.300 132 F C 1.945 177.758 175.800 0.021 0.000 1.089 132 F CA 0.900 58.880 58.000 -0.034 0.000 1.282 132 F CB 0.043 38.987 39.000 -0.093 0.000 1.010 132 F HN -0.008 nan 8.300 nan 0.000 0.485 133 I N -0.267 120.424 120.570 0.201 0.000 2.333 133 I HA -0.141 4.030 4.170 0.001 0.000 0.246 133 I C 2.345 178.508 176.117 0.075 0.000 1.106 133 I CA 1.073 62.467 61.300 0.156 0.000 1.411 133 I CB -1.314 36.886 38.000 0.333 0.000 1.082 133 I HN 0.105 nan 8.210 nan 0.000 0.420 134 R N 0.333 120.902 120.500 0.115 0.000 2.152 134 R HA -0.156 4.184 4.340 0.001 0.000 0.232 134 R C 2.148 178.448 176.300 0.001 0.000 1.117 134 R CA 0.731 56.870 56.100 0.066 0.000 0.981 134 R CB -0.209 30.144 30.300 0.088 0.000 0.870 134 R HN 0.397 nan 8.270 nan 0.000 0.451 135 Q N 0.690 120.467 119.800 -0.038 0.000 2.291 135 Q HA -0.164 4.177 4.340 0.001 0.000 0.206 135 Q C 1.137 177.085 176.000 -0.087 0.000 0.976 135 Q CA 1.513 57.270 55.803 -0.077 0.000 0.875 135 Q CB 0.280 28.933 28.738 -0.142 0.000 0.927 135 Q HN 0.056 nan 8.270 nan 0.000 0.450 136 K N -0.472 119.874 120.400 -0.091 0.000 2.244 136 K HA 0.060 4.381 4.320 0.001 0.000 0.200 136 K C 0.416 176.995 176.600 -0.035 0.000 1.052 136 K CA 0.390 56.634 56.287 -0.070 0.000 0.980 136 K CB 0.526 32.977 32.500 -0.081 0.000 0.838 136 K HN -0.176 nan 8.250 nan 0.000 0.481 137 R N 0.761 121.244 120.500 -0.028 0.000 2.545 137 R HA 0.162 4.503 4.340 0.001 0.000 0.289 137 R C 0.609 176.901 176.300 -0.014 0.000 1.327 137 R CA -0.326 55.759 56.100 -0.025 0.000 1.040 137 R CB 0.227 30.495 30.300 -0.053 0.000 1.176 137 R HN 0.074 nan 8.270 nan 0.000 0.518 138 R N 1.806 122.304 120.500 -0.005 0.000 2.134 138 R HA -0.138 4.202 4.340 0.001 0.000 0.248 138 R C 0.828 177.135 176.300 0.013 0.000 1.143 138 R CA 2.100 58.204 56.100 0.006 0.000 0.957 138 R CB -0.572 29.731 30.300 0.004 0.000 0.867 138 R HN 0.540 nan 8.270 nan 0.000 0.441 139 G N -0.219 108.580 108.800 -0.002 0.000 3.314 139 G HA2 0.346 4.306 3.960 0.001 0.000 0.238 139 G HA3 0.346 4.306 3.960 0.001 0.000 0.238 139 G C 1.253 176.135 174.900 -0.031 0.000 1.184 139 G CA 0.267 45.365 45.100 -0.003 0.000 0.806 139 G HN 0.536 nan 8.290 nan 0.000 0.536 140 A N 1.003 123.789 122.820 -0.056 0.000 1.901 140 A HA -0.081 4.240 4.320 0.001 0.000 0.227 140 A C 0.702 178.077 177.584 -0.349 0.000 1.551 140 A CA 1.065 52.963 52.037 -0.232 0.000 0.769 140 A CB -0.685 18.217 19.000 -0.164 0.000 0.845 140 A HN 0.313 nan 8.150 nan 0.000 0.481 141 F N -0.545 119.389 119.950 -0.027 0.000 2.440 141 F HA 0.499 5.026 4.527 -0.000 0.000 0.328 141 F C 0.509 176.286 175.800 -0.038 0.000 1.070 141 F CA -0.736 57.239 58.000 -0.041 0.000 1.011 141 F CB 0.858 39.822 39.000 -0.059 0.000 1.226 141 F HN 0.514 nan 8.300 nan 0.000 0.491 142 N N -1.305 117.482 118.700 0.144 0.000 2.502 142 N HA 0.280 5.020 4.740 0.001 0.000 0.280 142 N C 0.630 176.167 175.510 0.045 0.000 1.223 142 N CA -0.199 52.894 53.050 0.072 0.000 0.966 142 N CB 0.537 39.050 38.487 0.044 0.000 1.203 142 N HN 0.525 nan 8.380 nan 0.000 0.565 143 S N 0.253 115.970 115.700 0.027 0.000 2.359 143 S HA -0.280 4.191 4.470 0.001 0.000 0.223 143 S C 1.369 175.957 174.600 -0.019 0.000 1.039 143 S CA 1.143 59.347 58.200 0.008 0.000 1.042 143 S CB -0.697 62.512 63.200 0.014 0.000 0.915 143 S HN 0.621 nan 8.310 nan 0.000 0.439 144 K N 1.232 121.633 120.400 0.001 0.000 2.074 144 K HA -0.173 4.147 4.320 0.001 0.000 0.209 144 K C 2.693 179.229 176.600 -0.107 0.000 1.048 144 K CA 1.934 58.230 56.287 0.015 0.000 0.926 144 K CB -0.319 32.231 32.500 0.084 0.000 0.713 144 K HN 0.578 nan 8.250 nan 0.000 0.444 145 Q N 0.583 120.255 119.800 -0.214 0.000 2.079 145 Q HA -0.068 4.272 4.340 0.001 0.000 0.200 145 Q C 2.211 177.805 176.000 -0.677 0.000 0.974 145 Q CA 1.014 56.411 55.803 -0.676 0.000 0.840 145 Q CB -0.070 28.538 28.738 -0.216 0.000 0.898 145 Q HN 0.285 nan 8.270 nan 0.000 0.430 146 L N 0.166 121.207 121.223 -0.302 0.000 2.083 146 L HA -0.192 4.148 4.340 0.001 0.000 0.209 146 L C 2.175 178.887 176.870 -0.265 0.000 1.083 146 L CA 0.565 55.267 54.840 -0.230 0.000 0.752 146 L CB -0.410 41.611 42.059 -0.063 0.000 0.899 146 L HN 0.302 nan 8.230 nan 0.000 0.433 147 L N -0.311 120.796 121.223 -0.194 0.000 2.046 147 L HA -0.232 4.109 4.340 0.001 0.000 0.208 147 L C 2.662 179.463 176.870 -0.115 0.000 1.077 147 L CA 2.154 56.918 54.840 -0.126 0.000 0.747 147 L CB -1.232 40.805 42.059 -0.036 0.000 0.896 147 L HN 0.461 nan 8.230 nan 0.000 0.432 148 Y N -2.543 117.688 120.300 -0.114 0.000 2.519 148 Y HA 0.066 4.617 4.550 0.002 0.000 0.287 148 Y C 2.289 178.093 175.900 -0.159 0.000 1.128 148 Y CA 0.211 58.244 58.100 -0.112 0.000 1.282 148 Y CB -0.566 37.855 38.460 -0.067 0.000 1.027 148 Y HN -0.059 nan 8.280 nan 0.000 0.551 149 L N 0.862 121.927 121.223 -0.263 0.000 2.217 149 L HA -0.104 4.236 4.340 0.001 0.000 0.211 149 L C 2.625 179.144 176.870 -0.585 0.000 1.107 149 L CA 1.373 56.039 54.840 -0.289 0.000 0.783 149 L CB -0.359 41.467 42.059 -0.389 0.000 0.919 149 L HN 0.362 nan 8.230 nan 0.000 0.442 150 E N 0.419 120.091 120.200 -0.881 0.000 2.204 150 E HA -0.228 4.122 4.350 0.001 0.000 0.194 150 E C 1.492 177.882 176.600 -0.349 0.000 0.989 150 E CA 1.025 56.822 56.400 -1.005 0.000 0.824 150 E CB 0.322 29.658 29.700 -0.608 0.000 0.756 150 E HN 0.146 nan 8.360 nan 0.000 0.477 151 K N -0.551 119.749 120.400 -0.166 0.000 2.374 151 K HA 0.043 4.364 4.320 0.001 0.000 0.196 151 K C -0.411 176.189 176.600 0.001 0.000 1.023 151 K CA -0.201 56.054 56.287 -0.053 0.000 1.103 151 K CB -0.059 32.430 32.500 -0.018 0.000 0.848 151 K HN 0.105 nan 8.250 nan 0.000 0.528 152 Y N 2.014 122.263 120.300 -0.085 0.000 2.632 152 Y HA 0.014 4.565 4.550 0.001 0.000 0.329 152 Y C -0.390 175.497 175.900 -0.021 0.000 1.174 152 Y CA 0.007 58.084 58.100 -0.037 0.000 1.469 152 Y CB 0.407 38.859 38.460 -0.014 0.000 1.242 152 Y HN -0.127 nan 8.280 nan 0.000 0.540 153 R N 8.413 128.503 120.500 -0.683 0.000 2.247 153 R HA 0.289 4.629 4.340 0.001 0.000 0.329 153 R C -2.399 173.422 176.300 -0.799 0.000 1.014 153 R CA -1.893 53.891 56.100 -0.527 0.000 0.907 153 R CB 0.509 30.639 30.300 -0.284 0.000 1.146 153 R HN 0.563 nan 8.270 nan 0.000 0.499 154 P HA 0.069 nan 4.420 nan 0.000 0.271 154 P C -0.544 176.687 177.300 -0.115 0.000 1.218 154 P CA -0.237 62.699 63.100 -0.275 0.000 0.780 154 P CB 1.138 32.889 31.700 0.086 0.000 0.901 158 L N 3.007 124.243 121.223 0.020 0.000 2.416 158 L HA 0.282 4.622 4.340 0.001 0.000 0.272 158 L C 0.393 177.119 176.870 -0.240 0.000 1.161 158 L CA 0.293 55.054 54.840 -0.132 0.000 0.845 158 L CB 0.430 42.428 42.059 -0.102 0.000 1.119 158 L HN -0.182 nan 8.230 nan 0.000 0.464 159 R N 2.849 123.101 120.500 -0.412 0.000 2.604 159 R HA 0.688 5.028 4.340 0.001 0.000 0.287 159 R C -1.178 174.752 176.300 -0.617 0.000 0.970 159 R CA -0.476 55.441 56.100 -0.304 0.000 0.946 159 R CB 1.613 31.823 30.300 -0.151 0.000 1.127 159 R HN 0.296 nan 8.270 nan 0.000 0.473 160 F N 0.000 119.938 119.950 -0.020 0.000 2.286 160 F HA 0.000 4.528 4.527 0.001 0.000 0.279 160 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 160 F CB 0.000 38.952 39.000 -0.081 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574