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 1yk3_1_G DATA FIRST_RESID 10 DATA SEQUENCE ADDALVRLAR ERFDLPDQVR RLARPPVPSL EPPYGLRVAQ LTDAEMLAEW DATA SEQUENCE MNRPHLAAAW EYDWPASRWR QHLNAQLEGT YSLPLIGSWH GTDGGYLELY DATA SEQUENCE WAAKDLISHY YDADPYDLGL HAAIADLSKV NRGFGPLLLP RIVASVFANE DATA SEQUENCE PRCRRIMFDP DHRNTATRRL CEWAGCKFLG EHDTTNRRMA LYALEAPTTA DATA SEQUENCE A 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.587 177.584 0.004 0.000 1.274 10 A CA 0.000 52.042 52.037 0.008 0.000 0.836 10 A CB 0.000 19.005 19.000 0.008 0.000 0.831 11 D N -1.311 119.090 120.400 0.002 0.000 2.530 11 D HA 0.111 4.751 4.640 0.000 0.000 0.290 11 D C -0.461 175.836 176.300 -0.006 0.000 1.398 11 D CA 0.813 54.812 54.000 -0.002 0.000 0.848 11 D CB 0.074 40.873 40.800 -0.003 0.000 1.279 11 D HN 0.500 nan 8.370 nan 0.000 0.483 12 D N 0.549 120.946 120.400 -0.004 0.000 3.076 12 D HA -0.164 4.476 4.640 0.000 0.000 0.218 12 D C 0.432 176.724 176.300 -0.012 0.000 1.156 12 D CA 1.041 55.037 54.000 -0.007 0.000 0.921 12 D CB -1.460 39.335 40.800 -0.009 0.000 1.113 12 D HN 0.515 nan 8.370 nan 0.000 0.418 13 A N 0.645 123.457 122.820 -0.013 0.000 3.117 13 A HA 0.344 4.664 4.320 0.000 0.000 0.255 13 A C 0.532 178.102 177.584 -0.023 0.000 1.583 13 A CA -0.359 51.665 52.037 -0.022 0.000 1.234 13 A CB -0.169 18.816 19.000 -0.025 0.000 1.076 13 A HN 0.212 nan 8.150 nan 0.000 0.653 14 L N 1.863 123.076 121.223 -0.017 0.000 2.477 14 L HA 0.344 4.685 4.340 0.000 0.000 0.272 14 L C 0.352 177.209 176.870 -0.022 0.000 1.157 14 L CA 0.289 55.123 54.840 -0.011 0.000 0.889 14 L CB 0.642 42.701 42.059 -0.001 0.000 1.158 14 L HN 0.413 nan 8.230 nan 0.000 0.473 15 V N 3.438 123.335 119.914 -0.028 0.000 2.997 15 V HA 0.590 4.710 4.120 0.000 0.000 0.311 15 V C 0.136 176.228 176.094 -0.003 0.000 1.066 15 V CA -0.985 61.289 62.300 -0.042 0.000 1.039 15 V CB 1.288 33.056 31.823 -0.092 0.000 1.081 15 V HN 0.911 nan 8.190 nan 0.000 0.467 16 R N 2.343 122.846 120.500 0.005 0.000 2.265 16 R HA 0.561 4.901 4.340 0.000 0.000 0.319 16 R C -0.783 175.565 176.300 0.080 0.000 1.006 16 R CA -0.683 55.459 56.100 0.069 0.000 0.880 16 R CB 0.855 31.196 30.300 0.068 0.000 1.077 16 R HN 0.885 nan 8.270 nan 0.000 0.454 17 L N 5.161 126.463 121.223 0.131 0.000 2.433 17 L HA 0.109 4.449 4.340 0.000 0.000 0.275 17 L C 1.578 178.530 176.870 0.137 0.000 1.128 17 L CA -0.120 54.812 54.840 0.152 0.000 0.875 17 L CB 1.164 43.366 42.059 0.237 0.000 1.171 17 L HN 0.927 nan 8.230 nan 0.000 0.463 18 A N 4.307 127.205 122.820 0.129 0.000 1.986 18 A HA -0.194 4.127 4.320 0.000 0.000 0.220 18 A C 2.191 179.836 177.584 0.103 0.000 1.171 18 A CA 1.613 53.715 52.037 0.109 0.000 0.640 18 A CB -0.330 18.736 19.000 0.110 0.000 0.811 18 A HN 0.827 nan 8.150 nan 0.000 0.451 19 R N -0.532 120.043 120.500 0.126 0.000 2.300 19 R HA 0.126 4.467 4.340 0.000 0.000 0.199 19 R C 0.514 176.769 176.300 -0.076 0.000 0.920 19 R CA 0.043 56.197 56.100 0.091 0.000 1.046 19 R CB 0.111 30.503 30.300 0.153 0.000 0.984 19 R HN 0.687 nan 8.270 nan 0.000 0.493 20 E N 1.934 121.980 120.200 -0.257 0.000 2.392 20 E HA 0.008 4.358 4.350 0.000 0.000 0.264 20 E C -0.490 175.665 176.600 -0.741 0.000 1.024 20 E CA -0.128 55.757 56.400 -0.858 0.000 0.903 20 E CB 0.718 29.854 29.700 -0.940 0.000 0.963 20 E HN -0.010 nan 8.360 nan 0.000 0.432 21 R N 3.873 123.880 120.500 -0.822 0.000 2.460 21 R HA 0.246 4.586 4.340 0.000 0.000 0.303 21 R C -0.487 175.376 176.300 -0.728 0.000 0.968 21 R CA -0.390 55.383 56.100 -0.545 0.000 0.889 21 R CB 0.541 30.654 30.300 -0.312 0.000 1.123 21 R HN 0.581 nan 8.270 nan 0.000 0.455 22 F N 0.696 120.597 119.950 -0.082 0.000 2.727 22 F HA 0.095 4.622 4.527 0.000 0.000 0.302 22 F C 0.394 176.159 175.800 -0.059 0.000 1.107 22 F CA -0.411 57.547 58.000 -0.070 0.000 1.277 22 F CB 0.485 39.453 39.000 -0.052 0.000 1.079 22 F HN 0.476 nan 8.300 nan 0.000 0.594 23 D N 2.517 122.962 120.400 0.075 0.000 2.468 23 D HA 0.266 4.906 4.640 0.000 0.000 0.218 23 D C -0.396 175.880 176.300 -0.041 0.000 1.155 23 D CA 0.324 54.342 54.000 0.028 0.000 0.924 23 D CB 0.506 41.324 40.800 0.031 0.000 1.029 23 D HN 0.196 nan 8.370 nan 0.000 0.515 24 L N 1.715 122.913 121.223 -0.042 0.000 2.342 24 L HA 0.494 4.834 4.340 0.000 0.000 0.271 24 L C -2.166 174.658 176.870 -0.078 0.000 1.008 24 L CA -2.195 52.594 54.840 -0.085 0.000 0.818 24 L CB 1.648 43.648 42.059 -0.098 0.000 1.296 24 L HN 0.037 nan 8.230 nan 0.000 0.427 25 P HA 0.034 nan 4.420 nan 0.000 0.271 25 P C -0.011 177.236 177.300 -0.089 0.000 1.233 25 P CA -0.279 62.768 63.100 -0.088 0.000 0.789 25 P CB 0.692 32.330 31.700 -0.104 0.000 0.951 26 D N 0.025 120.382 120.400 -0.073 0.000 2.117 26 D HA -0.223 4.417 4.640 0.000 0.000 0.197 26 D C 1.760 178.004 176.300 -0.093 0.000 0.987 26 D CA 1.463 55.422 54.000 -0.068 0.000 0.829 26 D CB -0.146 40.624 40.800 -0.050 0.000 0.961 26 D HN 0.501 nan 8.370 nan 0.000 0.460 27 Q N -0.229 119.507 119.800 -0.106 0.000 2.135 27 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 27 Q C 1.986 177.848 176.000 -0.231 0.000 0.981 27 Q CA 1.565 57.285 55.803 -0.138 0.000 0.856 27 Q CB 0.026 28.693 28.738 -0.119 0.000 0.902 27 Q HN 0.263 nan 8.270 nan 0.000 0.425 28 V N 0.891 120.659 119.914 -0.243 0.000 2.323 28 V HA -0.218 3.902 4.120 0.000 0.000 0.244 28 V C 2.527 178.458 176.094 -0.273 0.000 1.041 28 V CA 2.064 64.168 62.300 -0.326 0.000 1.025 28 V CB -0.740 30.926 31.823 -0.261 0.000 0.656 28 V HN 0.417 nan 8.190 nan 0.000 0.451 29 R N 0.289 120.689 120.500 -0.166 0.000 2.127 29 R HA -0.154 4.186 4.340 0.000 0.000 0.238 29 R C 2.353 178.594 176.300 -0.099 0.000 1.134 29 R CA 1.513 57.551 56.100 -0.103 0.000 0.975 29 R CB -0.160 30.108 30.300 -0.054 0.000 0.865 29 R HN 0.427 nan 8.270 nan 0.000 0.447 30 R N 0.180 120.608 120.500 -0.121 0.000 2.280 30 R HA 0.065 4.406 4.340 0.000 0.000 0.207 30 R C 0.324 176.550 176.300 -0.123 0.000 1.043 30 R CA 0.085 56.129 56.100 -0.094 0.000 1.006 30 R CB -0.127 30.125 30.300 -0.079 0.000 0.885 30 R HN 0.187 nan 8.270 nan 0.000 0.467 31 L N 1.369 122.442 121.223 -0.249 0.000 2.490 31 L HA 0.049 4.389 4.340 0.000 0.000 0.274 31 L C 0.768 177.587 176.870 -0.085 0.000 1.201 31 L CA -0.387 54.255 54.840 -0.330 0.000 0.869 31 L CB 0.485 42.005 42.059 -0.899 0.000 1.123 31 L HN 0.114 nan 8.230 nan 0.000 0.484 32 A N 4.625 127.487 122.820 0.070 0.000 2.249 32 A HA 0.474 4.794 4.320 0.000 0.000 0.281 32 A C 0.217 178.040 177.584 0.398 0.000 1.127 32 A CA -0.590 51.557 52.037 0.183 0.000 0.833 32 A CB 0.326 19.423 19.000 0.162 0.000 1.140 32 A HN 0.878 nan 8.150 nan 0.000 0.502 33 R N -0.589 120.101 120.500 0.316 0.000 2.861 33 R HA 0.259 4.599 4.340 0.000 0.000 0.268 33 R C -2.614 173.841 176.300 0.259 0.000 1.027 33 R CA -0.690 55.598 56.100 0.314 0.000 1.163 33 R CB -0.892 29.495 30.300 0.144 0.000 1.060 33 R HN 0.329 nan 8.270 nan 0.000 0.483 34 P HA 0.081 nan 4.420 nan 0.000 0.270 34 P C -2.296 174.898 177.300 -0.176 0.000 1.223 34 P CA -1.024 61.778 63.100 -0.498 0.000 0.785 34 P CB 0.130 31.358 31.700 -0.787 0.000 0.923 35 P HA 0.006 nan 4.420 nan 0.000 0.271 35 P C -0.740 176.511 177.300 -0.081 0.000 1.216 35 P CA 0.189 63.261 63.100 -0.047 0.000 0.776 35 P CB 0.416 32.110 31.700 -0.011 0.000 0.881 36 V N 5.493 125.385 119.914 -0.037 0.000 2.455 36 V HA 0.193 4.313 4.120 0.000 0.000 0.273 36 V C -1.344 174.727 176.094 -0.038 0.000 1.045 36 V CA -1.178 61.099 62.300 -0.038 0.000 0.976 36 V CB 0.448 32.266 31.823 -0.008 0.000 0.993 36 V HN 0.640 nan 8.190 nan 0.000 0.475 37 P HA 0.497 nan 4.420 nan 0.000 0.280 37 P C -0.808 176.476 177.300 -0.026 0.000 1.272 37 P CA -0.436 62.633 63.100 -0.052 0.000 0.819 37 P CB 1.901 33.547 31.700 -0.090 0.000 1.122 38 S N -0.222 115.469 115.700 -0.016 0.000 2.618 38 S HA 0.751 5.221 4.470 0.000 0.000 0.277 38 S C -1.091 173.513 174.600 0.007 0.000 1.138 38 S CA -0.835 57.368 58.200 0.006 0.000 0.844 38 S CB 1.053 64.264 63.200 0.018 0.000 1.127 38 S HN 0.310 nan 8.310 nan 0.000 0.474 39 L N 1.282 122.527 121.223 0.036 0.000 2.386 39 L HA 0.561 4.901 4.340 0.000 0.000 0.271 39 L C -0.383 176.547 176.870 0.100 0.000 0.993 39 L CA -0.875 53.997 54.840 0.054 0.000 0.819 39 L CB 2.010 44.110 42.059 0.067 0.000 1.294 39 L HN 0.684 nan 8.230 nan 0.000 0.414 40 E N 2.426 122.689 120.200 0.105 0.000 2.383 40 E HA 0.231 4.581 4.350 0.000 0.000 0.264 40 E C -2.286 174.406 176.600 0.154 0.000 1.050 40 E CA -1.707 54.758 56.400 0.109 0.000 0.896 40 E CB 0.399 30.154 29.700 0.092 0.000 0.982 40 E HN 0.237 nan 8.360 nan 0.000 0.424 41 P HA -0.008 nan 4.420 nan 0.000 0.268 41 P C -1.675 175.653 177.300 0.045 0.000 1.208 41 P CA -0.636 62.492 63.100 0.047 0.000 0.777 41 P CB 0.038 31.749 31.700 0.019 0.000 0.875 42 P HA -0.030 nan 4.420 nan 0.000 0.247 42 P C -0.466 176.657 177.300 -0.296 0.000 1.225 42 P CA 0.737 63.604 63.100 -0.388 0.000 0.768 42 P CB 0.068 31.110 31.700 -1.096 0.000 1.020 43 Y N 0.723 121.095 120.300 0.119 0.000 2.354 43 Y HA 0.592 5.142 4.550 0.000 0.000 0.322 43 Y C 1.429 177.383 175.900 0.091 0.000 1.253 43 Y CA 0.173 58.376 58.100 0.172 0.000 1.272 43 Y CB 1.205 39.743 38.460 0.130 0.000 1.255 43 Y HN -0.100 nan 8.280 nan 0.000 0.500 44 G N 1.536 110.504 108.800 0.280 0.000 2.696 44 G HA2 0.662 4.622 3.960 0.000 0.000 0.295 44 G HA3 0.662 4.622 3.960 0.000 0.000 0.295 44 G C -2.200 172.789 174.900 0.148 0.000 1.398 44 G CA -0.779 44.422 45.100 0.168 0.000 0.920 44 G HN 0.515 nan 8.290 nan 0.000 0.492 45 L N 1.159 122.441 121.223 0.098 0.000 2.409 45 L HA 0.712 5.053 4.340 0.000 0.000 0.272 45 L C -0.106 176.800 176.870 0.060 0.000 0.980 45 L CA -0.926 53.957 54.840 0.073 0.000 0.826 45 L CB 2.386 44.466 42.059 0.036 0.000 1.268 45 L HN 0.864 nan 8.230 nan 0.000 0.407 46 R N 2.155 122.694 120.500 0.065 0.000 2.740 46 R HA 0.693 5.033 4.340 0.000 0.000 0.273 46 R C -1.483 174.850 176.300 0.055 0.000 0.998 46 R CA -0.907 55.226 56.100 0.056 0.000 0.900 46 R CB 1.701 32.038 30.300 0.062 0.000 1.223 46 R HN 0.181 nan 8.270 nan 0.000 0.466 47 V N 2.061 122.004 119.914 0.047 0.000 2.585 47 V HA 0.241 4.361 4.120 0.000 0.000 0.296 47 V C 0.975 177.113 176.094 0.074 0.000 1.035 47 V CA 0.187 62.519 62.300 0.052 0.000 1.084 47 V CB 0.638 32.487 31.823 0.045 0.000 0.953 47 V HN 0.915 nan 8.190 nan 0.000 0.483 48 A N 5.977 128.860 122.820 0.105 0.000 2.425 48 A HA 0.454 4.774 4.320 0.000 0.000 0.242 48 A C 0.144 177.790 177.584 0.103 0.000 1.077 48 A CA -0.217 51.896 52.037 0.127 0.000 0.781 48 A CB 0.255 19.392 19.000 0.229 0.000 1.020 48 A HN 0.788 nan 8.150 nan 0.000 0.494 49 Q N 0.436 120.283 119.800 0.078 0.000 2.359 49 Q HA 0.410 4.750 4.340 0.000 0.000 0.275 49 Q C 1.023 177.064 176.000 0.068 0.000 1.082 49 Q CA -0.746 55.096 55.803 0.065 0.000 0.849 49 Q CB 1.463 30.226 28.738 0.041 0.000 1.377 49 Q HN 0.701 nan 8.270 nan 0.000 0.452 50 L N 0.357 121.620 121.223 0.067 0.000 2.127 50 L HA -0.202 4.138 4.340 0.000 0.000 0.211 50 L C 2.057 178.954 176.870 0.045 0.000 1.089 50 L CA 1.925 56.807 54.840 0.071 0.000 0.757 50 L CB -0.752 41.344 42.059 0.060 0.000 0.899 50 L HN 0.760 nan 8.230 nan 0.000 0.434 51 T N -4.770 109.797 114.554 0.023 0.000 3.051 51 T HA -0.131 4.219 4.350 0.000 0.000 0.269 51 T C 1.212 175.890 174.700 -0.036 0.000 1.127 51 T CA 0.850 62.950 62.100 -0.001 0.000 1.107 51 T CB -0.279 68.589 68.868 -0.001 0.000 0.898 51 T HN 0.259 nan 8.240 nan 0.000 0.517 52 D N 1.047 121.421 120.400 -0.044 0.000 2.340 52 D HA 0.317 4.957 4.640 0.000 0.000 0.220 52 D C 2.158 178.336 176.300 -0.203 0.000 1.039 52 D CA 0.569 54.489 54.000 -0.133 0.000 0.866 52 D CB 0.010 40.738 40.800 -0.120 0.000 0.913 52 D HN 0.556 nan 8.370 nan 0.000 0.523 53 A N 1.220 123.988 122.820 -0.086 0.000 1.908 53 A HA -0.241 4.079 4.320 0.000 0.000 0.218 53 A C 2.070 179.558 177.584 -0.161 0.000 1.181 53 A CA 1.445 53.453 52.037 -0.047 0.000 0.627 53 A CB -0.245 18.813 19.000 0.097 0.000 0.818 53 A HN 0.037 nan 8.150 nan 0.000 0.445 54 E N -0.731 119.384 120.200 -0.141 0.000 2.051 54 E HA -0.193 4.158 4.350 0.000 0.000 0.192 54 E C 2.050 178.477 176.600 -0.288 0.000 0.991 54 E CA 1.501 57.809 56.400 -0.153 0.000 0.799 54 E CB -0.448 29.192 29.700 -0.100 0.000 0.748 54 E HN 0.714 nan 8.360 nan 0.000 0.449 55 M N -0.008 119.356 119.600 -0.392 0.000 2.086 55 M HA -0.160 4.320 4.480 0.000 0.000 0.261 55 M C 1.839 177.506 176.300 -1.055 0.000 1.067 55 M CA 1.511 56.430 55.300 -0.635 0.000 1.116 55 M CB -0.066 32.132 32.600 -0.670 0.000 1.348 55 M HN 0.124 nan 8.290 nan 0.000 0.407 56 L N 0.143 120.725 121.223 -1.069 0.000 2.083 56 L HA -0.156 4.184 4.340 0.000 0.000 0.209 56 L C 2.792 178.908 176.870 -1.257 0.000 1.083 56 L CA 1.161 55.183 54.840 -1.364 0.000 0.752 56 L CB -1.083 40.039 42.059 -1.561 0.000 0.899 56 L HN 0.427 nan 8.230 nan 0.000 0.433 57 A N -0.452 121.818 122.820 -0.918 0.000 1.902 57 A HA -0.225 4.095 4.320 0.000 0.000 0.217 57 A C 2.333 179.757 177.584 -0.267 0.000 1.181 57 A CA 1.584 53.321 52.037 -0.501 0.000 0.623 57 A CB -0.449 18.496 19.000 -0.092 0.000 0.818 57 A HN 0.382 nan 8.150 nan 0.000 0.443 58 E N -0.721 119.330 120.200 -0.248 0.000 2.077 58 E HA -0.210 4.140 4.350 0.000 0.000 0.193 58 E C 1.826 178.438 176.600 0.020 0.000 0.989 58 E CA 1.418 57.767 56.400 -0.084 0.000 0.800 58 E CB -0.281 29.385 29.700 -0.058 0.000 0.746 58 E HN 0.737 nan 8.360 nan 0.000 0.452 59 W N 0.350 121.476 121.300 -0.290 0.000 2.354 59 W HA -0.093 4.567 4.660 0.000 0.000 0.315 59 W C 2.265 178.568 176.519 -0.361 0.000 1.206 59 W CA 0.563 57.725 57.345 -0.306 0.000 1.290 59 W CB -0.986 28.252 29.460 -0.371 0.000 1.152 59 W HN 0.133 nan 8.180 nan 0.000 0.489 60 M N 0.084 119.574 119.600 -0.183 0.000 2.632 60 M HA -0.079 4.401 4.480 0.000 0.000 0.256 60 M C 0.820 177.058 176.300 -0.102 0.000 1.080 60 M CA 1.028 56.205 55.300 -0.206 0.000 1.084 60 M CB -1.114 31.389 32.600 -0.162 0.000 1.439 60 M HN 0.065 nan 8.290 nan 0.000 0.509 61 N N 0.383 119.043 118.700 -0.067 0.000 2.236 61 N HA 0.088 4.828 4.740 0.000 0.000 0.196 61 N C -0.046 175.444 175.510 -0.033 0.000 1.114 61 N CA 0.020 53.058 53.050 -0.021 0.000 0.859 61 N CB 0.744 39.242 38.487 0.017 0.000 0.982 61 N HN 0.352 nan 8.380 nan 0.000 0.493 62 R N 1.227 121.679 120.500 -0.081 0.000 2.491 62 R HA 0.105 4.445 4.340 0.000 0.000 0.283 62 R C -1.426 174.819 176.300 -0.092 0.000 1.072 62 R CA -1.371 54.684 56.100 -0.075 0.000 1.048 62 R CB 0.535 30.759 30.300 -0.128 0.000 0.983 62 R HN -0.058 nan 8.270 nan 0.000 0.450 63 P HA -0.267 nan 4.420 nan 0.000 0.217 63 P C 0.847 178.171 177.300 0.040 0.000 1.162 63 P CA 1.766 64.885 63.100 0.032 0.000 0.901 63 P CB -0.001 31.739 31.700 0.066 0.000 0.793 64 H N -1.776 117.298 119.070 0.006 0.000 2.387 64 H HA -0.035 4.521 4.556 0.000 0.000 0.299 64 H C 1.817 177.168 175.328 0.039 0.000 1.090 64 H CA 1.075 57.133 56.048 0.015 0.000 1.332 64 H CB -1.341 28.422 29.762 0.001 0.000 1.386 64 H HN 0.089 nan 8.280 nan 0.000 0.516 65 L N 0.132 121.067 121.223 -0.480 0.000 2.179 65 L HA 0.101 4.441 4.340 0.000 0.000 0.208 65 L C 2.902 179.728 176.870 -0.073 0.000 1.096 65 L CA 0.589 55.264 54.840 -0.276 0.000 0.779 65 L CB -0.511 41.257 42.059 -0.486 0.000 0.922 65 L HN 0.544 nan 8.230 nan 0.000 0.443 66 A N 0.347 123.118 122.820 -0.083 0.000 1.933 66 A HA -0.153 4.167 4.320 0.000 0.000 0.218 66 A C 2.478 180.082 177.584 0.034 0.000 1.175 66 A CA 1.784 53.813 52.037 -0.013 0.000 0.628 66 A CB -0.510 18.486 19.000 -0.007 0.000 0.814 66 A HN 0.387 nan 8.150 nan 0.000 0.444 67 A N -0.687 122.158 122.820 0.041 0.000 1.970 67 A HA 0.358 4.679 4.320 0.000 0.000 0.216 67 A C 2.368 179.990 177.584 0.064 0.000 1.170 67 A CA 1.591 53.660 52.037 0.053 0.000 0.645 67 A CB -0.643 18.389 19.000 0.053 0.000 0.816 67 A HN 0.914 nan 8.150 nan 0.000 0.447 68 A N -2.005 120.880 122.820 0.108 0.000 1.935 68 A HA 0.092 4.412 4.320 0.000 0.000 0.214 68 A C 1.771 179.398 177.584 0.072 0.000 1.178 68 A CA 1.127 53.237 52.037 0.122 0.000 0.640 68 A CB -0.477 18.662 19.000 0.232 0.000 0.825 68 A HN 0.671 nan 8.150 nan 0.000 0.447 69 W N -1.149 120.047 121.300 -0.173 0.000 2.792 69 W HA 0.283 4.943 4.660 0.000 0.000 0.262 69 W C 0.228 176.586 176.519 -0.268 0.000 1.212 69 W CA 0.453 57.593 57.345 -0.341 0.000 1.433 69 W CB 0.260 29.430 29.460 -0.484 0.000 1.004 69 W HN 0.359 nan 8.180 nan 0.000 0.608 70 E N -0.475 119.781 120.200 0.093 0.000 2.513 70 E HA -0.252 4.098 4.350 0.000 0.000 0.257 70 E C -0.709 175.935 176.600 0.073 0.000 1.098 70 E CA 0.454 56.907 56.400 0.087 0.000 0.752 70 E CB -2.040 27.728 29.700 0.114 0.000 1.324 70 E HN 0.288 nan 8.360 nan 0.000 0.403 71 Y N 0.581 120.611 120.300 -0.450 0.000 2.774 71 Y HA 0.098 4.648 4.550 0.000 0.000 0.305 71 Y C 0.488 175.827 175.900 -0.934 0.000 1.067 71 Y CA -1.117 56.152 58.100 -1.385 0.000 1.304 71 Y CB 0.097 37.882 38.460 -1.125 0.000 1.209 71 Y HN 0.062 nan 8.280 nan 0.000 0.543 72 D N -0.821 119.397 120.400 -0.303 0.000 2.600 72 D HA -0.026 4.614 4.640 0.000 0.000 0.226 72 D C -0.187 176.200 176.300 0.145 0.000 1.119 72 D CA 0.082 54.069 54.000 -0.022 0.000 1.051 72 D CB -0.393 40.427 40.800 0.033 0.000 1.106 72 D HN 0.019 nan 8.370 nan 0.000 0.491 73 W N 0.625 122.041 121.300 0.192 0.000 2.671 73 W HA 0.431 5.091 4.660 0.000 0.000 0.360 73 W C -2.255 174.366 176.519 0.171 0.000 1.128 73 W CA -2.686 54.722 57.345 0.104 0.000 1.184 73 W CB -0.404 29.019 29.460 -0.061 0.000 1.415 73 W HN 0.002 nan 8.180 nan 0.000 0.604 74 P HA 0.178 nan 4.420 nan 0.000 0.274 74 P C 0.557 178.015 177.300 0.264 0.000 1.256 74 P CA 0.205 63.438 63.100 0.222 0.000 0.795 74 P CB 0.664 32.440 31.700 0.127 0.000 1.038 75 A N 1.179 124.103 122.820 0.174 0.000 1.917 75 A HA -0.218 4.102 4.320 0.000 0.000 0.219 75 A C 2.130 179.821 177.584 0.178 0.000 1.182 75 A CA 2.601 54.737 52.037 0.165 0.000 0.633 75 A CB -1.953 17.088 19.000 0.069 0.000 0.819 75 A HN 0.625 nan 8.150 nan 0.000 0.448 76 S N -0.332 115.435 115.700 0.111 0.000 2.382 76 S HA -0.217 4.253 4.470 0.000 0.000 0.228 76 S C 1.988 176.622 174.600 0.058 0.000 1.027 76 S CA 1.357 59.600 58.200 0.071 0.000 0.991 76 S CB -0.425 62.794 63.200 0.031 0.000 0.823 76 S HN 0.655 nan 8.310 nan 0.000 0.469 77 R N -0.512 120.018 120.500 0.049 0.000 2.119 77 R HA 0.049 4.390 4.340 0.000 0.000 0.222 77 R C 1.909 178.204 176.300 -0.009 0.000 1.088 77 R CA 0.902 56.944 56.100 -0.098 0.000 0.984 77 R CB -0.301 29.826 30.300 -0.289 0.000 0.884 77 R HN 0.545 nan 8.270 nan 0.000 0.447 78 W N 0.741 122.140 121.300 0.166 0.000 2.402 78 W HA -0.011 4.649 4.660 0.000 0.000 0.286 78 W C 2.455 179.066 176.519 0.152 0.000 1.221 78 W CA 1.107 58.588 57.345 0.227 0.000 1.257 78 W CB 0.076 29.604 29.460 0.113 0.000 1.120 78 W HN 0.064 nan 8.180 nan 0.000 0.551 79 R N 0.257 120.931 120.500 0.290 0.000 2.075 79 R HA -0.188 4.152 4.340 0.000 0.000 0.232 79 R C 2.038 178.416 176.300 0.130 0.000 1.126 79 R CA 1.767 57.979 56.100 0.188 0.000 0.963 79 R CB -0.331 30.038 30.300 0.114 0.000 0.858 79 R HN 0.253 nan 8.270 nan 0.000 0.435 80 Q N -0.978 118.863 119.800 0.069 0.000 2.084 80 Q HA -0.223 4.118 4.340 0.000 0.000 0.202 80 Q C 2.131 178.146 176.000 0.024 0.000 0.978 80 Q CA 1.531 57.340 55.803 0.012 0.000 0.844 80 Q CB -0.307 28.392 28.738 -0.065 0.000 0.898 80 Q HN 0.537 nan 8.270 nan 0.000 0.426 81 H N 0.870 119.892 119.070 -0.080 0.000 2.352 81 H HA -0.111 4.445 4.556 0.000 0.000 0.299 81 H C 2.035 177.415 175.328 0.085 0.000 1.097 81 H CA 1.285 57.293 56.048 -0.066 0.000 1.311 81 H CB 0.041 29.686 29.762 -0.196 0.000 1.377 81 H HN 0.205 nan 8.280 nan 0.000 0.504 82 L N 0.396 121.739 121.223 0.200 0.000 2.017 82 L HA -0.208 4.132 4.340 0.000 0.000 0.208 82 L C 2.591 179.522 176.870 0.102 0.000 1.073 82 L CA 1.589 56.559 54.840 0.216 0.000 0.745 82 L CB -0.524 41.711 42.059 0.293 0.000 0.894 82 L HN 0.304 nan 8.230 nan 0.000 0.432 83 N N 0.169 118.918 118.700 0.081 0.000 2.120 83 N HA -0.183 4.557 4.740 0.000 0.000 0.188 83 N C 1.791 177.323 175.510 0.038 0.000 1.024 83 N CA 1.553 54.637 53.050 0.056 0.000 0.852 83 N CB -0.078 38.437 38.487 0.046 0.000 1.003 83 N HN 0.284 nan 8.380 nan 0.000 0.424 84 A N 0.261 123.087 122.820 0.009 0.000 1.908 84 A HA -0.237 4.083 4.320 0.000 0.000 0.218 84 A C 2.147 179.757 177.584 0.043 0.000 1.181 84 A CA 1.725 53.773 52.037 0.019 0.000 0.627 84 A CB -0.795 18.197 19.000 -0.013 0.000 0.818 84 A HN 0.541 nan 8.150 nan 0.000 0.445 85 Q N -0.551 119.245 119.800 -0.007 0.000 2.020 85 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 85 Q C 2.138 178.174 176.000 0.060 0.000 0.982 85 Q CA 1.529 57.343 55.803 0.019 0.000 0.838 85 Q CB -0.355 28.371 28.738 -0.019 0.000 0.899 85 Q HN 0.675 nan 8.270 nan 0.000 0.423 86 L N 0.844 122.104 121.223 0.062 0.000 2.127 86 L HA -0.192 4.148 4.340 0.000 0.000 0.211 86 L C 2.067 178.981 176.870 0.073 0.000 1.089 86 L CA 0.762 55.643 54.840 0.069 0.000 0.757 86 L CB -0.277 41.824 42.059 0.071 0.000 0.899 86 L HN 0.194 nan 8.230 nan 0.000 0.434 87 E N 0.106 120.351 120.200 0.074 0.000 2.435 87 E HA 0.074 4.425 4.350 0.000 0.000 0.195 87 E C 1.050 177.709 176.600 0.099 0.000 1.029 87 E CA 0.436 56.882 56.400 0.076 0.000 0.865 87 E CB 0.073 29.811 29.700 0.064 0.000 0.833 87 E HN 0.427 nan 8.360 nan 0.000 0.510 88 G N 0.224 109.099 108.800 0.125 0.000 2.642 88 G HA2 0.317 4.277 3.960 0.000 0.000 0.291 88 G HA3 0.317 4.277 3.960 0.000 0.000 0.291 88 G C 0.198 175.203 174.900 0.176 0.000 1.345 88 G CA 0.000 45.201 45.100 0.168 0.000 1.043 88 G HN 0.091 nan 8.290 nan 0.000 0.528 89 T N -3.394 111.294 114.554 0.224 0.000 3.380 89 T HA 0.207 4.557 4.350 0.000 0.000 0.289 89 T C 0.400 175.336 174.700 0.394 0.000 1.012 89 T CA -0.228 62.024 62.100 0.253 0.000 0.944 89 T CB -0.079 68.915 68.868 0.210 0.000 1.172 89 T HN 0.531 nan 8.240 nan 0.000 0.502 90 Y N 0.815 121.237 120.300 0.204 0.000 2.576 90 Y HA 0.617 5.167 4.550 0.000 0.000 0.282 90 Y C 0.389 176.396 175.900 0.179 0.000 1.139 90 Y CA -0.412 57.831 58.100 0.238 0.000 1.265 90 Y CB 0.318 38.849 38.460 0.117 0.000 1.376 90 Y HN 0.285 nan 8.280 nan 0.000 0.511 91 S N 1.014 116.494 115.700 -0.367 0.000 2.500 91 S HA 0.592 5.062 4.470 0.000 0.000 0.301 91 S C -1.787 172.718 174.600 -0.158 0.000 1.092 91 S CA -0.691 57.242 58.200 -0.445 0.000 1.030 91 S CB 1.065 63.851 63.200 -0.689 0.000 1.031 91 S HN 0.306 nan 8.310 nan 0.000 0.483 92 L N 7.146 128.290 121.223 -0.132 0.000 2.294 92 L HA 0.664 5.004 4.340 0.000 0.000 0.283 92 L C -2.474 174.377 176.870 -0.031 0.000 1.015 92 L CA -1.809 52.990 54.840 -0.069 0.000 0.831 92 L CB 1.720 43.714 42.059 -0.109 0.000 1.217 92 L HN 0.419 nan 8.230 nan 0.000 0.420 93 P HA 0.363 nan 4.420 nan 0.000 0.285 93 P C -1.413 175.906 177.300 0.031 0.000 1.259 93 P CA -0.296 62.851 63.100 0.078 0.000 0.794 93 P CB 1.529 33.408 31.700 0.298 0.000 0.940 94 L N 3.351 124.527 121.223 -0.079 0.000 2.409 94 L HA 0.557 4.897 4.340 0.000 0.000 0.262 94 L C -0.132 176.770 176.870 0.053 0.000 0.992 94 L CA -1.073 53.759 54.840 -0.013 0.000 0.817 94 L CB 2.180 44.211 42.059 -0.047 0.000 1.350 94 L HN 0.199 nan 8.230 nan 0.000 0.411 95 I N 1.405 122.048 120.570 0.121 0.000 2.404 95 I HA 0.531 4.701 4.170 0.000 0.000 0.293 95 I C 0.485 176.708 176.117 0.178 0.000 0.992 95 I CA -0.242 61.176 61.300 0.196 0.000 1.149 95 I CB 1.518 39.617 38.000 0.165 0.000 1.315 95 I HN 0.644 nan 8.210 nan 0.000 0.446 96 G N 3.907 112.843 108.800 0.227 0.000 2.400 96 G HA2 0.681 4.641 3.960 0.000 0.000 0.333 96 G HA3 0.681 4.641 3.960 0.000 0.000 0.333 96 G C -0.633 174.427 174.900 0.268 0.000 1.143 96 G CA -0.275 44.947 45.100 0.203 0.000 0.914 96 G HN 0.691 nan 8.290 nan 0.000 0.480 97 S N -0.191 115.678 115.700 0.281 0.000 2.618 97 S HA 0.739 5.209 4.470 0.000 0.000 0.277 97 S C -1.979 172.857 174.600 0.394 0.000 1.138 97 S CA -0.912 57.473 58.200 0.308 0.000 0.844 97 S CB 2.251 65.581 63.200 0.218 0.000 1.127 97 S HN 0.878 nan 8.310 nan 0.000 0.474 98 W N 1.641 122.988 121.300 0.079 0.000 2.884 98 W HA 0.502 5.162 4.660 0.000 0.000 0.336 98 W C -0.592 175.878 176.519 -0.080 0.000 1.038 98 W CA -0.430 56.825 57.345 -0.150 0.000 1.247 98 W CB -0.016 29.382 29.460 -0.104 0.000 1.351 98 W HN 1.105 nan 8.180 nan 0.000 0.446 99 H N 3.813 122.661 119.070 -0.371 0.000 2.756 99 H HA -0.113 4.443 4.556 0.000 0.000 0.315 99 H C 1.545 176.776 175.328 -0.162 0.000 1.210 99 H CA 1.748 57.565 56.048 -0.385 0.000 1.150 99 H CB -0.874 28.496 29.762 -0.654 0.000 1.463 99 H HN 1.167 nan 8.280 nan 0.000 0.427 100 G N -0.766 108.049 108.800 0.025 0.000 2.212 100 G HA2 -0.356 3.604 3.960 0.000 0.000 0.266 100 G HA3 -0.356 3.604 3.960 0.000 0.000 0.266 100 G C 0.392 175.343 174.900 0.085 0.000 0.978 100 G CA 0.650 45.780 45.100 0.051 0.000 0.632 100 G HN 0.573 nan 8.290 nan 0.000 0.537 101 T N 2.256 116.879 114.554 0.115 0.000 2.733 101 T HA 0.480 4.830 4.350 0.000 0.000 0.294 101 T C -0.330 174.500 174.700 0.217 0.000 0.956 101 T CA -0.419 61.771 62.100 0.150 0.000 0.987 101 T CB 1.351 70.304 68.868 0.141 0.000 0.920 101 T HN 0.190 nan 8.240 nan 0.000 0.470 102 D N 2.257 122.802 120.400 0.242 0.000 2.424 102 D HA 0.399 5.039 4.640 0.000 0.000 0.244 102 D C 1.113 177.633 176.300 0.366 0.000 1.134 102 D CA 0.356 54.566 54.000 0.350 0.000 0.881 102 D CB 1.221 42.257 40.800 0.393 0.000 1.191 102 D HN 0.798 nan 8.370 nan 0.000 0.445 103 G N 0.801 109.769 108.800 0.281 0.000 3.941 103 G HA2 0.410 4.370 3.960 0.000 0.000 0.222 103 G HA3 0.410 4.370 3.960 0.000 0.000 0.222 103 G C 0.320 175.095 174.900 -0.209 0.000 1.118 103 G CA 0.012 45.065 45.100 -0.079 0.000 0.880 103 G HN 0.637 nan 8.290 nan 0.000 0.546 104 G N -0.521 108.347 108.800 0.112 0.000 2.659 104 G HA2 0.515 4.475 3.960 0.000 0.000 0.296 104 G HA3 0.515 4.475 3.960 0.000 0.000 0.296 104 G C -2.196 172.966 174.900 0.436 0.000 1.369 104 G CA -0.892 44.307 45.100 0.165 0.000 0.937 104 G HN 0.248 nan 8.290 nan 0.000 0.485 105 Y N 0.974 121.414 120.300 0.235 0.000 2.391 105 Y HA 0.786 5.337 4.550 0.000 0.000 0.341 105 Y C -1.416 174.607 175.900 0.205 0.000 0.965 105 Y CA -1.139 57.087 58.100 0.209 0.000 1.067 105 Y CB 1.797 40.321 38.460 0.106 0.000 1.199 105 Y HN 0.480 nan 8.280 nan 0.000 0.450 106 L N 4.778 125.686 121.223 -0.525 0.000 2.393 106 L HA 0.552 4.892 4.340 0.000 0.000 0.260 106 L C -1.189 175.428 176.870 -0.422 0.000 1.002 106 L CA -0.743 53.921 54.840 -0.293 0.000 0.818 106 L CB 2.547 44.548 42.059 -0.097 0.000 1.369 106 L HN 0.580 nan 8.230 nan 0.000 0.412 107 E N 2.244 122.416 120.200 -0.047 0.000 2.216 107 E HA 0.505 4.855 4.350 0.000 0.000 0.260 107 E C -1.530 175.093 176.600 0.038 0.000 0.880 107 E CA -0.777 55.661 56.400 0.064 0.000 0.765 107 E CB 2.725 32.643 29.700 0.364 0.000 1.174 107 E HN 0.258 nan 8.360 nan 0.000 0.417 108 L N 5.042 126.219 121.223 -0.076 0.000 2.298 108 L HA 0.432 4.772 4.340 0.000 0.000 0.284 108 L C -1.510 175.211 176.870 -0.249 0.000 1.013 108 L CA -0.536 54.169 54.840 -0.226 0.000 0.824 108 L CB 0.239 42.133 42.059 -0.276 0.000 1.221 108 L HN 0.426 nan 8.230 nan 0.000 0.418 109 Y N 1.829 121.881 120.300 -0.413 0.000 2.581 109 Y HA 0.628 5.178 4.550 0.000 0.000 0.345 109 Y C -1.468 174.277 175.900 -0.259 0.000 1.036 109 Y CA -2.096 55.752 58.100 -0.421 0.000 1.042 109 Y CB 0.478 38.660 38.460 -0.462 0.000 1.289 109 Y HN 0.522 nan 8.280 nan 0.000 0.471 110 W N 2.209 123.550 121.300 0.068 0.000 2.446 110 W HA 0.513 5.173 4.660 0.000 0.000 0.316 110 W C 1.011 177.631 176.519 0.169 0.000 1.376 110 W CA -0.013 57.356 57.345 0.040 0.000 1.300 110 W CB 1.420 30.921 29.460 0.069 0.000 1.351 110 W HN 0.919 nan 8.180 nan 0.000 0.530 111 A N 3.603 126.574 122.820 0.250 0.000 1.933 111 A HA -0.123 4.197 4.320 0.000 0.000 0.218 111 A C 2.082 179.825 177.584 0.265 0.000 1.175 111 A CA 1.850 54.061 52.037 0.290 0.000 0.628 111 A CB -0.722 18.409 19.000 0.218 0.000 0.814 111 A HN 0.744 nan 8.150 nan 0.000 0.444 112 A N -0.739 122.179 122.820 0.162 0.000 2.172 112 A HA -0.046 4.274 4.320 0.000 0.000 0.216 112 A C 1.770 179.339 177.584 -0.025 0.000 1.154 112 A CA 1.389 53.425 52.037 -0.002 0.000 0.701 112 A CB -0.253 18.693 19.000 -0.090 0.000 0.789 112 A HN 0.507 nan 8.150 nan 0.000 0.465 113 K N -0.210 120.252 120.400 0.104 0.000 2.399 113 K HA 0.115 4.435 4.320 0.000 0.000 0.204 113 K C -0.524 175.975 176.600 -0.168 0.000 1.023 113 K CA -0.129 56.134 56.287 -0.041 0.000 1.127 113 K CB 0.414 32.979 32.500 0.109 0.000 0.856 113 K HN 0.440 nan 8.250 nan 0.000 0.514 114 D N 0.289 120.738 120.400 0.082 0.000 2.433 114 D HA 0.168 4.808 4.640 0.000 0.000 0.236 114 D C 0.942 177.290 176.300 0.080 0.000 1.026 114 D CA -0.459 53.613 54.000 0.121 0.000 0.884 114 D CB 1.859 42.932 40.800 0.455 0.000 1.384 114 D HN -0.110 nan 8.370 nan 0.000 0.477 115 L N 2.612 123.904 121.223 0.115 0.000 2.353 115 L HA -0.125 4.216 4.340 0.000 0.000 0.220 115 L C 2.308 179.405 176.870 0.379 0.000 1.133 115 L CA 0.684 55.676 54.840 0.254 0.000 0.798 115 L CB -0.479 41.755 42.059 0.293 0.000 0.922 115 L HN 0.550 nan 8.230 nan 0.000 0.445 116 I N -2.557 118.227 120.570 0.357 0.000 2.567 116 I HA -0.194 3.976 4.170 0.000 0.000 0.257 116 I C 2.514 178.906 176.117 0.459 0.000 1.184 116 I CA 1.369 62.949 61.300 0.467 0.000 1.451 116 I CB -0.574 37.642 38.000 0.359 0.000 1.089 116 I HN 0.220 nan 8.210 nan 0.000 0.441 117 S N -0.217 115.612 115.700 0.216 0.000 2.595 117 S HA -0.133 4.337 4.470 0.000 0.000 0.235 117 S C 1.654 176.103 174.600 -0.252 0.000 0.974 117 S CA 0.586 58.738 58.200 -0.081 0.000 0.942 117 S CB -0.936 62.151 63.200 -0.189 0.000 0.766 117 S HN 0.592 nan 8.310 nan 0.000 0.536 118 H N -0.291 118.681 119.070 -0.163 0.000 2.551 118 H HA 0.185 4.741 4.556 0.000 0.000 0.266 118 H C 0.139 175.005 175.328 -0.769 0.000 0.964 118 H CA 0.641 56.396 56.048 -0.489 0.000 1.180 118 H CB 0.066 29.435 29.762 -0.656 0.000 1.408 118 H HN 0.631 nan 8.280 nan 0.000 0.563 119 Y N -0.588 119.725 120.300 0.021 0.000 2.584 119 Y HA 0.144 4.694 4.550 0.000 0.000 0.254 119 Y C -0.206 175.616 175.900 -0.129 0.000 1.177 119 Y CA -0.576 57.409 58.100 -0.192 0.000 1.216 119 Y CB 0.240 38.437 38.460 -0.437 0.000 1.172 119 Y HN 0.070 nan 8.280 nan 0.000 0.529 120 Y N -3.863 116.370 120.300 -0.112 0.000 2.774 120 Y HA 0.461 5.011 4.550 0.000 0.000 0.346 120 Y C -1.792 174.072 175.900 -0.060 0.000 1.222 120 Y CA -1.833 56.222 58.100 -0.076 0.000 1.088 120 Y CB 0.702 39.128 38.460 -0.057 0.000 1.354 120 Y HN -0.280 nan 8.280 nan 0.000 0.455 121 D N 2.492 122.714 120.400 -0.297 0.000 2.453 121 D HA 0.472 5.112 4.640 0.000 0.000 0.223 121 D C -0.107 175.856 176.300 -0.562 0.000 1.183 121 D CA 0.270 54.049 54.000 -0.369 0.000 0.933 121 D CB 0.978 41.699 40.800 -0.131 0.000 1.038 121 D HN 0.848 nan 8.370 nan 0.000 0.513 122 A N 2.616 124.917 122.820 -0.865 0.000 2.425 122 A HA 0.225 4.545 4.320 0.000 0.000 0.249 122 A C 0.339 177.810 177.584 -0.189 0.000 1.084 122 A CA -0.414 51.267 52.037 -0.592 0.000 0.781 122 A CB 0.427 19.115 19.000 -0.519 0.000 1.019 122 A HN 0.469 nan 8.150 nan 0.000 0.490 123 D N 1.641 122.030 120.400 -0.017 0.000 2.253 123 D HA 0.448 5.088 4.640 0.000 0.000 0.249 123 D C -1.742 174.560 176.300 0.003 0.000 1.049 123 D CA -1.556 52.459 54.000 0.024 0.000 0.929 123 D CB 1.221 42.085 40.800 0.106 0.000 1.176 123 D HN 0.167 nan 8.370 nan 0.000 0.437 124 P HA -0.127 nan 4.420 nan 0.000 0.216 124 P C 0.044 177.123 177.300 -0.367 0.000 1.150 124 P CA 1.251 64.208 63.100 -0.239 0.000 0.837 124 P CB 0.023 31.550 31.700 -0.289 0.000 0.786 125 Y N -1.354 118.952 120.300 0.009 0.000 2.493 125 Y HA 0.123 4.673 4.550 0.000 0.000 0.275 125 Y C 0.436 176.544 175.900 0.348 0.000 1.183 125 Y CA -0.552 57.659 58.100 0.186 0.000 1.258 125 Y CB -0.755 37.811 38.460 0.176 0.000 1.108 125 Y HN -0.136 nan 8.280 nan 0.000 0.521 126 D N 1.191 121.783 120.400 0.320 0.000 2.455 126 D HA 0.164 4.804 4.640 0.000 0.000 0.241 126 D C -0.281 176.140 176.300 0.202 0.000 1.138 126 D CA 0.655 54.807 54.000 0.254 0.000 0.877 126 D CB 0.920 41.867 40.800 0.245 0.000 1.187 126 D HN 0.152 nan 8.370 nan 0.000 0.451 127 L N 1.210 122.429 121.223 -0.007 0.000 2.346 127 L HA 0.644 4.984 4.340 0.000 0.000 0.274 127 L C 0.816 177.347 176.870 -0.564 0.000 1.007 127 L CA -0.823 53.833 54.840 -0.307 0.000 0.818 127 L CB 2.187 44.022 42.059 -0.373 0.000 1.284 127 L HN 0.341 nan 8.230 nan 0.000 0.424 128 G N 1.777 109.941 108.800 -1.059 0.000 2.432 128 G HA2 0.682 4.642 3.960 0.000 0.000 0.331 128 G HA3 0.682 4.642 3.960 0.000 0.000 0.331 128 G C -1.896 172.328 174.900 -1.127 0.000 1.170 128 G CA -0.390 43.931 45.100 -1.298 0.000 0.943 128 G HN 0.338 nan 8.290 nan 0.000 0.483 129 L N 1.258 122.007 121.223 -0.790 0.000 2.439 129 L HA 0.525 4.865 4.340 0.000 0.000 0.270 129 L C -1.196 175.567 176.870 -0.177 0.000 0.972 129 L CA -0.784 53.796 54.840 -0.433 0.000 0.836 129 L CB 1.606 43.456 42.059 -0.349 0.000 1.255 129 L HN 0.541 nan 8.230 nan 0.000 0.404 130 H N 3.686 122.830 119.070 0.124 0.000 2.492 130 H HA 0.923 5.479 4.556 0.000 0.000 0.345 130 H C -0.704 174.781 175.328 0.262 0.000 1.136 130 H CA -0.420 55.686 56.048 0.096 0.000 1.202 130 H CB 2.012 31.733 29.762 -0.067 0.000 1.524 130 H HN 0.771 nan 8.280 nan 0.000 0.506 131 A N 1.145 124.267 122.820 0.503 0.000 2.572 131 A HA 0.795 5.115 4.320 0.000 0.000 0.295 131 A C -1.354 176.594 177.584 0.606 0.000 1.072 131 A CA -0.187 52.129 52.037 0.464 0.000 0.691 131 A CB 1.740 20.876 19.000 0.226 0.000 1.291 131 A HN 0.818 nan 8.150 nan 0.000 0.404 132 A N 1.260 124.336 122.820 0.427 0.000 2.520 132 A HA 0.712 5.032 4.320 0.000 0.000 0.298 132 A C -1.323 176.339 177.584 0.130 0.000 1.051 132 A CA -0.412 51.804 52.037 0.298 0.000 0.690 132 A CB 0.929 19.959 19.000 0.050 0.000 1.281 132 A HN 0.745 nan 8.150 nan 0.000 0.402 133 I N 2.179 122.807 120.570 0.096 0.000 2.354 133 I HA 0.420 4.590 4.170 0.000 0.000 0.292 133 I C 1.420 177.485 176.117 -0.086 0.000 0.989 133 I CA -0.109 61.204 61.300 0.021 0.000 1.188 133 I CB 0.913 38.974 38.000 0.101 0.000 1.342 133 I HN 0.844 nan 8.210 nan 0.000 0.457 134 A N 5.389 127.952 122.820 -0.427 0.000 1.858 134 A HA -0.098 4.222 4.320 0.000 0.000 0.216 134 A C 0.563 177.988 177.584 -0.265 0.000 1.190 134 A CA 1.119 52.730 52.037 -0.710 0.000 0.617 134 A CB -0.326 17.594 19.000 -1.800 0.000 0.827 134 A HN 0.691 nan 8.150 nan 0.000 0.443 135 D N 0.066 120.320 120.400 -0.243 0.000 2.325 135 D HA 0.281 4.921 4.640 0.000 0.000 0.251 135 D C 0.861 177.038 176.300 -0.204 0.000 1.196 135 D CA -0.336 53.566 54.000 -0.163 0.000 0.866 135 D CB 1.417 42.110 40.800 -0.177 0.000 1.101 135 D HN 0.131 nan 8.370 nan 0.000 0.476 136 L N 3.474 124.513 121.223 -0.307 0.000 2.127 136 L HA -0.230 4.110 4.340 0.000 0.000 0.211 136 L C 2.049 178.756 176.870 -0.272 0.000 1.089 136 L CA 1.840 56.364 54.840 -0.526 0.000 0.757 136 L CB -0.621 41.143 42.059 -0.493 0.000 0.899 136 L HN 0.431 nan 8.230 nan 0.000 0.434 137 S N -1.239 114.349 115.700 -0.186 0.000 2.383 137 S HA -0.209 4.261 4.470 0.000 0.000 0.227 137 S C 1.975 176.488 174.600 -0.144 0.000 1.026 137 S CA 1.170 59.285 58.200 -0.141 0.000 0.981 137 S CB -0.536 62.594 63.200 -0.117 0.000 0.818 137 S HN 0.570 nan 8.310 nan 0.000 0.472 138 K N 0.742 121.039 120.400 -0.171 0.000 2.155 138 K HA 0.100 4.420 4.320 0.000 0.000 0.203 138 K C 2.093 178.665 176.600 -0.047 0.000 1.052 138 K CA 1.059 57.242 56.287 -0.175 0.000 0.948 138 K CB -0.435 31.885 32.500 -0.300 0.000 0.728 138 K HN 0.245 nan 8.250 nan 0.000 0.448 139 V N 2.482 122.355 119.914 -0.068 0.000 2.343 139 V HA -0.244 3.876 4.120 0.000 0.000 0.247 139 V C 1.542 177.613 176.094 -0.038 0.000 1.051 139 V CA 1.691 63.969 62.300 -0.036 0.000 1.036 139 V CB -0.487 31.272 31.823 -0.107 0.000 0.654 139 V HN 0.352 nan 8.190 nan 0.000 0.451 140 N N 0.194 118.849 118.700 -0.075 0.000 2.520 140 N HA -0.064 4.676 4.740 0.000 0.000 0.185 140 N C 1.570 177.056 175.510 -0.039 0.000 1.068 140 N CA 0.770 53.786 53.050 -0.057 0.000 0.911 140 N CB -0.197 38.247 38.487 -0.072 0.000 0.961 140 N HN 0.499 nan 8.380 nan 0.000 0.446 141 R N -0.480 119.999 120.500 -0.036 0.000 2.468 141 R HA 0.201 4.541 4.340 0.000 0.000 0.280 141 R C 0.608 176.913 176.300 0.008 0.000 0.963 141 R CA 0.124 56.208 56.100 -0.027 0.000 1.083 141 R CB 0.404 30.670 30.300 -0.057 0.000 1.200 141 R HN 0.044 nan 8.270 nan 0.000 0.541 142 G N 1.153 109.968 108.800 0.023 0.000 2.221 142 G HA2 -0.329 3.631 3.960 0.000 0.000 0.265 142 G HA3 -0.329 3.631 3.960 0.000 0.000 0.265 142 G C 0.425 175.368 174.900 0.072 0.000 1.041 142 G CA 0.181 45.300 45.100 0.031 0.000 0.807 142 G HN 0.396 nan 8.290 nan 0.000 0.502 143 F N 1.369 121.261 119.950 -0.096 0.000 2.134 143 F HA 0.049 4.576 4.527 0.000 0.000 0.299 143 F C 2.356 178.087 175.800 -0.116 0.000 1.097 143 F CA 2.511 60.438 58.000 -0.121 0.000 1.264 143 F CB -0.716 38.208 39.000 -0.126 0.000 1.001 143 F HN 0.176 nan 8.300 nan 0.000 0.479 144 G N 0.377 109.134 108.800 -0.072 0.000 2.480 144 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 144 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 144 G C -0.614 174.176 174.900 -0.183 0.000 1.200 144 G CA 0.915 45.914 45.100 -0.167 0.000 0.782 144 G HN 0.278 nan 8.290 nan 0.000 0.554 145 P HA -0.064 nan 4.420 nan 0.000 0.218 145 P C 1.952 179.170 177.300 -0.136 0.000 1.148 145 P CA 0.490 63.528 63.100 -0.104 0.000 0.822 145 P CB -0.051 31.621 31.700 -0.047 0.000 0.784 146 L N -1.339 119.788 121.223 -0.159 0.000 2.056 146 L HA -0.095 4.245 4.340 0.000 0.000 0.207 146 L C 2.026 178.735 176.870 -0.268 0.000 1.078 146 L CA 1.827 56.560 54.840 -0.178 0.000 0.749 146 L CB -1.013 40.956 42.059 -0.149 0.000 0.901 146 L HN -0.109 nan 8.230 nan 0.000 0.433 147 L N -1.832 119.156 121.223 -0.391 0.000 2.209 147 L HA -0.075 4.265 4.340 0.000 0.000 0.207 147 L C 2.315 179.004 176.870 -0.302 0.000 1.094 147 L CA -0.097 54.470 54.840 -0.456 0.000 0.790 147 L CB -0.477 41.179 42.059 -0.671 0.000 0.932 147 L HN 0.212 nan 8.230 nan 0.000 0.447 148 L N 0.604 121.688 121.223 -0.232 0.000 2.021 148 L HA -0.190 4.151 4.340 0.000 0.000 0.215 148 L C 0.089 176.885 176.870 -0.124 0.000 1.074 148 L CA 2.532 57.277 54.840 -0.159 0.000 0.760 148 L CB -2.442 39.527 42.059 -0.151 0.000 0.889 148 L HN 0.168 nan 8.230 nan 0.000 0.433 149 P HA -0.179 nan 4.420 nan 0.000 0.216 149 P C 1.821 179.079 177.300 -0.070 0.000 1.153 149 P CA 1.383 64.442 63.100 -0.068 0.000 0.858 149 P CB -0.111 31.552 31.700 -0.062 0.000 0.789 150 R N -0.325 120.106 120.500 -0.115 0.000 2.073 150 R HA -0.087 4.253 4.340 0.000 0.000 0.234 150 R C 2.219 178.453 176.300 -0.110 0.000 1.134 150 R CA 1.397 57.427 56.100 -0.116 0.000 0.952 150 R CB -0.753 29.434 30.300 -0.187 0.000 0.850 150 R HN 0.136 nan 8.270 nan 0.000 0.433 151 I N -0.109 120.378 120.570 -0.138 0.000 2.202 151 I HA -0.248 3.922 4.170 0.000 0.000 0.242 151 I C 2.245 178.276 176.117 -0.142 0.000 1.091 151 I CA 0.941 62.163 61.300 -0.130 0.000 1.368 151 I CB -0.222 37.699 38.000 -0.132 0.000 1.058 151 I HN 0.027 nan 8.210 nan 0.000 0.410 152 V N 1.143 120.971 119.914 -0.144 0.000 2.392 152 V HA -0.319 3.801 4.120 0.000 0.000 0.249 152 V C 2.703 178.665 176.094 -0.221 0.000 1.059 152 V CA 2.052 64.206 62.300 -0.243 0.000 1.051 152 V CB -0.939 30.804 31.823 -0.132 0.000 0.658 152 V HN 0.509 nan 8.190 nan 0.000 0.455 153 A N -0.945 121.853 122.820 -0.037 0.000 1.902 153 A HA -0.223 4.097 4.320 0.000 0.000 0.217 153 A C 2.556 180.163 177.584 0.039 0.000 1.181 153 A CA 2.159 54.241 52.037 0.076 0.000 0.623 153 A CB -0.720 18.312 19.000 0.054 0.000 0.818 153 A HN 0.495 nan 8.150 nan 0.000 0.443 154 S N -0.618 115.064 115.700 -0.030 0.000 2.368 154 S HA -0.114 4.356 4.470 0.000 0.000 0.224 154 S C 1.916 176.487 174.600 -0.049 0.000 1.029 154 S CA 1.533 59.716 58.200 -0.028 0.000 0.988 154 S CB -0.498 62.675 63.200 -0.045 0.000 0.838 154 S HN 0.293 nan 8.310 nan 0.000 0.462 155 V N 1.209 121.039 119.914 -0.140 0.000 2.287 155 V HA -0.153 3.967 4.120 0.000 0.000 0.248 155 V C 2.062 178.104 176.094 -0.087 0.000 1.053 155 V CA 2.133 64.313 62.300 -0.199 0.000 1.027 155 V CB -0.976 30.617 31.823 -0.384 0.000 0.646 155 V HN 0.573 nan 8.190 nan 0.000 0.447 156 F N 0.281 120.215 119.950 -0.027 0.000 2.171 156 F HA -0.152 4.375 4.527 0.000 0.000 0.300 156 F C 2.467 178.262 175.800 -0.008 0.000 1.090 156 F CA 0.861 58.854 58.000 -0.011 0.000 1.293 156 F CB -0.333 38.664 39.000 -0.005 0.000 1.013 156 F HN 0.146 nan 8.300 nan 0.000 0.486 157 A N 0.219 123.146 122.820 0.178 0.000 1.929 157 A HA -0.173 4.147 4.320 0.000 0.000 0.216 157 A C 1.712 179.338 177.584 0.069 0.000 1.176 157 A CA 1.584 53.681 52.037 0.099 0.000 0.628 157 A CB -0.897 18.144 19.000 0.068 0.000 0.816 157 A HN 0.439 nan 8.150 nan 0.000 0.444 158 N N -1.001 117.731 118.700 0.054 0.000 2.494 158 N HA -0.035 4.706 4.740 0.000 0.000 0.182 158 N C -0.097 175.453 175.510 0.067 0.000 1.076 158 N CA 0.629 53.704 53.050 0.042 0.000 0.908 158 N CB 0.242 38.735 38.487 0.011 0.000 0.967 158 N HN 0.375 nan 8.380 nan 0.000 0.449 159 E N -0.211 120.045 120.200 0.094 0.000 2.874 159 E HA 0.212 4.562 4.350 0.000 0.000 0.320 159 E C -2.336 174.330 176.600 0.109 0.000 1.141 159 E CA -1.888 54.586 56.400 0.124 0.000 0.774 159 E CB 0.961 30.782 29.700 0.202 0.000 1.542 159 E HN -0.129 nan 8.360 nan 0.000 0.380 160 P HA -0.106 nan 4.420 nan 0.000 0.222 160 P C 0.723 177.993 177.300 -0.049 0.000 1.142 160 P CA 0.919 64.021 63.100 0.004 0.000 0.788 160 P CB 0.251 31.939 31.700 -0.020 0.000 0.767 161 R N -1.899 118.525 120.500 -0.128 0.000 2.240 161 R HA 0.050 4.390 4.340 0.000 0.000 0.203 161 R C 0.750 177.023 176.300 -0.044 0.000 1.011 161 R CA 0.051 55.982 56.100 -0.281 0.000 1.007 161 R CB -0.681 29.052 30.300 -0.944 0.000 0.911 161 R HN 0.208 nan 8.270 nan 0.000 0.468 162 C N 2.156 121.548 119.300 0.152 0.000 2.627 162 C HA 0.177 4.637 4.460 0.000 0.000 0.404 162 C C 1.130 176.252 174.990 0.220 0.000 1.340 162 C CA -0.555 58.649 59.018 0.309 0.000 1.758 162 C CB -0.050 27.915 27.740 0.375 0.000 2.501 162 C HN 0.378 nan 8.230 nan 0.000 0.588 163 R N 3.885 124.493 120.500 0.181 0.000 2.432 163 R HA 0.193 4.533 4.340 0.000 0.000 0.260 163 R C 0.258 176.626 176.300 0.114 0.000 0.935 163 R CA 0.152 56.287 56.100 0.058 0.000 1.080 163 R CB -0.515 29.809 30.300 0.040 0.000 1.155 163 R HN 0.920 nan 8.270 nan 0.000 0.531 164 R N -1.152 119.527 120.500 0.298 0.000 2.728 164 R HA 0.399 4.739 4.340 0.000 0.000 0.259 164 R C -1.478 174.951 176.300 0.215 0.000 1.057 164 R CA -0.639 55.646 56.100 0.308 0.000 0.908 164 R CB 0.532 30.934 30.300 0.170 0.000 1.259 164 R HN -0.106 nan 8.270 nan 0.000 0.472 165 I N 3.269 123.906 120.570 0.112 0.000 2.404 165 I HA 0.368 4.538 4.170 0.000 0.000 0.293 165 I C -0.138 175.739 176.117 -0.400 0.000 0.992 165 I CA -1.304 59.846 61.300 -0.251 0.000 1.149 165 I CB 1.946 39.710 38.000 -0.393 0.000 1.315 165 I HN 0.437 nan 8.210 nan 0.000 0.446 166 M N 6.168 125.428 119.600 -0.567 0.000 2.233 166 M HA 0.453 4.933 4.480 0.000 0.000 0.355 166 M C -0.937 174.885 176.300 -0.797 0.000 1.191 166 M CA -0.210 54.788 55.300 -0.504 0.000 1.101 166 M CB 0.585 32.984 32.600 -0.335 0.000 1.592 166 M HN 0.245 nan 8.290 nan 0.000 0.461 167 F N 1.909 121.862 119.950 0.005 0.000 2.518 167 F HA 0.318 4.845 4.527 0.000 0.000 0.323 167 F C 0.139 176.020 175.800 0.134 0.000 1.129 167 F CA -1.224 56.807 58.000 0.052 0.000 0.920 167 F CB 1.581 40.601 39.000 0.033 0.000 1.160 167 F HN 0.553 nan 8.300 nan 0.000 0.440 168 D N 2.487 123.047 120.400 0.268 0.000 2.749 168 D HA 0.192 4.833 4.640 0.000 0.000 0.338 168 D C -2.959 173.445 176.300 0.173 0.000 1.236 168 D CA -1.713 52.415 54.000 0.214 0.000 0.845 168 D CB 0.350 41.248 40.800 0.163 0.000 1.080 168 D HN 0.158 nan 8.370 nan 0.000 0.497 169 P HA 0.057 nan 4.420 nan 0.000 0.270 169 P C 0.202 177.562 177.300 0.099 0.000 1.223 169 P CA -0.215 62.946 63.100 0.101 0.000 0.785 169 P CB 1.262 33.014 31.700 0.087 0.000 0.923 170 D N 0.425 120.849 120.400 0.041 0.000 2.443 170 D HA -0.094 4.546 4.640 0.000 0.000 0.239 170 D C 1.411 177.764 176.300 0.089 0.000 1.136 170 D CA 0.130 54.171 54.000 0.068 0.000 0.879 170 D CB 0.478 41.287 40.800 0.014 0.000 1.195 170 D HN 0.530 nan 8.370 nan 0.000 0.443 171 H N 2.754 121.848 119.070 0.040 0.000 2.518 171 H HA -0.062 4.494 4.556 0.000 0.000 0.292 171 H C 1.314 176.657 175.328 0.025 0.000 1.068 171 H CA 1.203 57.282 56.048 0.053 0.000 1.275 171 H CB 0.108 29.895 29.762 0.041 0.000 1.375 171 H HN 0.326 nan 8.280 nan 0.000 0.563 172 R N 0.044 120.198 120.500 -0.576 0.000 2.276 172 R HA 0.033 4.374 4.340 0.000 0.000 0.196 172 R C 0.427 176.607 176.300 -0.201 0.000 0.961 172 R CA 0.258 56.080 56.100 -0.464 0.000 1.024 172 R CB 0.149 30.187 30.300 -0.438 0.000 0.940 172 R HN 0.207 nan 8.270 nan 0.000 0.480 173 N N 1.557 120.180 118.700 -0.130 0.000 2.671 173 N HA -0.014 4.727 4.740 0.000 0.000 0.274 173 N C 0.129 175.577 175.510 -0.103 0.000 1.188 173 N CA 0.340 53.336 53.050 -0.088 0.000 1.065 173 N CB 0.690 39.142 38.487 -0.058 0.000 1.415 173 N HN 0.009 nan 8.380 nan 0.000 0.511 174 T N 0.906 115.391 114.554 -0.116 0.000 2.746 174 T HA -0.133 4.217 4.350 0.000 0.000 0.267 174 T C 1.848 176.430 174.700 -0.196 0.000 1.039 174 T CA 1.504 63.517 62.100 -0.145 0.000 1.142 174 T CB -0.133 68.663 68.868 -0.120 0.000 0.866 174 T HN 0.556 nan 8.240 nan 0.000 0.444 175 A N 1.656 124.388 122.820 -0.146 0.000 1.883 175 A HA -0.166 4.154 4.320 0.000 0.000 0.217 175 A C 2.589 180.044 177.584 -0.215 0.000 1.186 175 A CA 2.238 54.186 52.037 -0.148 0.000 0.624 175 A CB -1.362 17.600 19.000 -0.063 0.000 0.822 175 A HN 0.481 nan 8.150 nan 0.000 0.444 176 T N -0.458 113.990 114.554 -0.177 0.000 2.777 176 T HA -0.099 4.252 4.350 0.000 0.000 0.266 176 T C 2.046 176.541 174.700 -0.342 0.000 1.040 176 T CA 1.402 63.376 62.100 -0.210 0.000 1.141 176 T CB -0.226 68.567 68.868 -0.125 0.000 0.868 176 T HN 0.507 nan 8.240 nan 0.000 0.444 177 R N 0.665 120.977 120.500 -0.314 0.000 2.081 177 R HA 0.032 4.373 4.340 0.000 0.000 0.235 177 R C 2.727 178.660 176.300 -0.611 0.000 1.131 177 R CA 0.875 56.719 56.100 -0.426 0.000 0.960 177 R CB -0.145 30.062 30.300 -0.155 0.000 0.856 177 R HN 0.155 nan 8.270 nan 0.000 0.436 178 R N 0.777 120.886 120.500 -0.652 0.000 2.081 178 R HA -0.106 4.234 4.340 0.000 0.000 0.235 178 R C 2.242 177.781 176.300 -1.269 0.000 1.131 178 R CA 0.959 56.385 56.100 -1.125 0.000 0.960 178 R CB -0.890 28.586 30.300 -1.373 0.000 0.856 178 R HN 0.163 nan 8.270 nan 0.000 0.436 179 L N 0.633 121.397 121.223 -0.764 0.000 2.012 179 L HA -0.184 4.156 4.340 0.000 0.000 0.210 179 L C 2.334 178.997 176.870 -0.346 0.000 1.073 179 L CA 1.600 56.248 54.840 -0.320 0.000 0.748 179 L CB -0.781 41.156 42.059 -0.204 0.000 0.891 179 L HN 0.144 nan 8.230 nan 0.000 0.431 180 C N -0.568 118.407 119.300 -0.542 0.000 2.413 180 C HA -0.161 4.299 4.460 0.000 0.000 0.276 180 C C 2.593 177.349 174.990 -0.391 0.000 1.248 180 C CA 0.946 59.614 59.018 -0.583 0.000 1.742 180 C CB -0.871 26.232 27.740 -1.061 0.000 2.017 180 C HN 0.578 nan 8.230 nan 0.000 0.481 181 E N -0.662 119.270 120.200 -0.446 0.000 2.047 181 E HA -0.182 4.169 4.350 0.000 0.000 0.191 181 E C 2.117 178.692 176.600 -0.042 0.000 0.987 181 E CA 1.303 57.572 56.400 -0.219 0.000 0.799 181 E CB -0.143 29.372 29.700 -0.310 0.000 0.752 181 E HN 0.688 nan 8.360 nan 0.000 0.449 182 W N 0.359 121.594 121.300 -0.109 0.000 2.350 182 W HA -0.042 4.618 4.660 0.000 0.000 0.289 182 W C 2.204 178.678 176.519 -0.075 0.000 1.215 182 W CA 0.993 58.288 57.345 -0.083 0.000 1.236 182 W CB -0.797 28.607 29.460 -0.094 0.000 1.130 182 W HN 0.107 nan 8.180 nan 0.000 0.541 183 A N -0.479 122.409 122.820 0.114 0.000 2.206 183 A HA 0.365 4.685 4.320 0.000 0.000 0.211 183 A C 1.831 179.446 177.584 0.052 0.000 1.158 183 A CA 1.406 53.470 52.037 0.045 0.000 0.761 183 A CB -0.707 18.268 19.000 -0.041 0.000 0.801 183 A HN 0.546 nan 8.150 nan 0.000 0.473 184 G N -2.096 106.744 108.800 0.066 0.000 2.134 184 G HA2 -0.221 3.739 3.960 0.000 0.000 0.209 184 G HA3 -0.221 3.739 3.960 0.000 0.000 0.209 184 G C 0.158 175.123 174.900 0.108 0.000 0.993 184 G CA -0.142 45.008 45.100 0.083 0.000 0.669 184 G HN 0.544 nan 8.290 nan 0.000 0.519 185 C N 0.928 120.297 119.300 0.116 0.000 2.652 185 C HA 0.480 4.941 4.460 0.000 0.000 0.412 185 C C 1.171 176.321 174.990 0.267 0.000 1.294 185 C CA -0.104 59.037 59.018 0.204 0.000 2.127 185 C CB 0.499 28.381 27.740 0.237 0.000 2.691 185 C HN 0.494 nan 8.230 nan 0.000 0.615 186 K N 1.707 122.255 120.400 0.246 0.000 2.249 186 K HA 0.323 4.643 4.320 0.000 0.000 0.280 186 K C -0.474 176.281 176.600 0.259 0.000 1.033 186 K CA -0.122 56.293 56.287 0.213 0.000 0.946 186 K CB 0.596 33.175 32.500 0.132 0.000 1.005 186 K HN 0.542 nan 8.250 nan 0.000 0.469 187 F N 4.128 124.103 119.950 0.041 0.000 2.410 187 F HA 0.186 4.714 4.527 0.000 0.000 0.348 187 F C 0.098 175.808 175.800 -0.150 0.000 1.106 187 F CA -0.584 57.300 58.000 -0.193 0.000 1.163 187 F CB 0.434 39.343 39.000 -0.152 0.000 1.129 187 F HN 0.422 nan 8.300 nan 0.000 0.516 188 L N 5.848 126.614 121.223 -0.762 0.000 2.910 188 L HA 0.409 4.750 4.340 0.000 0.000 0.252 188 L C 0.654 177.117 176.870 -0.678 0.000 1.195 188 L CA 0.140 54.655 54.840 -0.542 0.000 1.003 188 L CB -0.607 41.295 42.059 -0.261 0.000 1.328 188 L HN 0.989 nan 8.230 nan 0.000 0.540 189 G N 0.751 108.492 108.800 -1.764 0.000 2.699 189 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 189 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 189 G C -0.734 173.770 174.900 -0.660 0.000 1.301 189 G CA -0.859 43.511 45.100 -1.216 0.000 0.816 189 G HN 0.203 nan 8.290 nan 0.000 0.595 190 E N 0.238 120.188 120.200 -0.417 0.000 2.231 190 E HA 0.615 4.965 4.350 0.000 0.000 0.277 190 E C -0.604 175.659 176.600 -0.562 0.000 0.999 190 E CA -0.498 55.766 56.400 -0.227 0.000 0.827 190 E CB 1.141 30.811 29.700 -0.050 0.000 1.101 190 E HN 0.566 nan 8.360 nan 0.000 0.393 191 H N 0.263 119.266 119.070 -0.111 0.000 2.865 191 H HA 0.202 4.758 4.556 0.000 0.000 0.362 191 H C -1.231 173.976 175.328 -0.202 0.000 1.114 191 H CA -0.823 55.148 56.048 -0.127 0.000 1.208 191 H CB 1.287 30.960 29.762 -0.148 0.000 1.727 191 H HN 0.305 nan 8.280 nan 0.000 0.534 192 D N 2.118 122.504 120.400 -0.024 0.000 2.308 192 D HA 0.206 4.846 4.640 0.000 0.000 0.251 192 D C 0.512 176.772 176.300 -0.067 0.000 1.127 192 D CA 0.072 54.038 54.000 -0.057 0.000 0.876 192 D CB 1.446 42.235 40.800 -0.019 0.000 1.176 192 D HN 0.637 nan 8.370 nan 0.000 0.446 193 T N -2.662 111.824 114.554 -0.114 0.000 2.905 193 T HA 0.271 4.621 4.350 0.000 0.000 0.283 193 T C 1.449 176.164 174.700 0.024 0.000 1.031 193 T CA -0.600 61.449 62.100 -0.086 0.000 1.002 193 T CB 0.982 69.715 68.868 -0.224 0.000 1.200 193 T HN 0.290 nan 8.240 nan 0.000 0.560 194 T N -0.987 113.611 114.554 0.074 0.000 3.003 194 T HA -0.150 4.200 4.350 0.000 0.000 0.270 194 T C 0.938 175.666 174.700 0.047 0.000 1.153 194 T CA 1.629 63.767 62.100 0.063 0.000 1.089 194 T CB -1.148 67.764 68.868 0.072 0.000 0.838 194 T HN 0.940 nan 8.240 nan 0.000 0.562 195 N N -0.479 118.244 118.700 0.038 0.000 1.899 195 N HA 0.085 4.825 4.740 0.000 0.000 0.223 195 N C -0.011 175.521 175.510 0.036 0.000 1.411 195 N CA -0.824 52.251 53.050 0.042 0.000 0.737 195 N CB 0.749 39.271 38.487 0.059 0.000 1.100 195 N HN 0.524 nan 8.380 nan 0.000 0.527 196 R N 0.215 120.726 120.500 0.018 0.000 2.728 196 R HA 0.363 4.703 4.340 0.000 0.000 0.274 196 R C -2.063 174.233 176.300 -0.007 0.000 1.032 196 R CA -0.959 55.155 56.100 0.023 0.000 0.866 196 R CB 1.272 31.592 30.300 0.034 0.000 1.263 196 R HN 0.046 nan 8.270 nan 0.000 0.475 197 R N 2.645 123.154 120.500 0.015 0.000 2.255 197 R HA 0.422 4.762 4.340 0.000 0.000 0.326 197 R C -0.480 175.855 176.300 0.059 0.000 0.986 197 R CA -0.571 55.488 56.100 -0.068 0.000 0.847 197 R CB 0.963 31.055 30.300 -0.346 0.000 1.111 197 R HN 0.727 nan 8.270 nan 0.000 0.452 198 M N 2.562 122.170 119.600 0.015 0.000 2.705 198 M HA 0.733 5.213 4.480 0.000 0.000 0.311 198 M C -1.097 175.279 176.300 0.127 0.000 1.214 198 M CA -0.737 54.614 55.300 0.085 0.000 0.920 198 M CB 2.323 34.938 32.600 0.026 0.000 1.687 198 M HN 0.487 nan 8.290 nan 0.000 0.481 199 A N 2.221 125.159 122.820 0.196 0.000 2.304 199 A HA 0.756 5.076 4.320 0.000 0.000 0.314 199 A C -1.443 176.233 177.584 0.153 0.000 1.187 199 A CA -0.662 51.514 52.037 0.232 0.000 0.810 199 A CB 0.972 20.212 19.000 0.400 0.000 1.183 199 A HN 0.833 nan 8.150 nan 0.000 0.487 200 L N 2.902 124.089 121.223 -0.060 0.000 2.289 200 L HA 0.722 5.062 4.340 0.000 0.000 0.285 200 L C -1.353 175.344 176.870 -0.288 0.000 1.049 200 L CA -0.130 54.658 54.840 -0.088 0.000 0.804 200 L CB 0.491 42.483 42.059 -0.112 0.000 1.195 200 L HN 0.626 nan 8.230 nan 0.000 0.428 201 Y N 3.056 123.405 120.300 0.082 0.000 2.536 201 Y HA 0.785 5.335 4.550 0.000 0.000 0.347 201 Y C -0.101 175.838 175.900 0.064 0.000 1.000 201 Y CA -0.842 57.334 58.100 0.126 0.000 1.051 201 Y CB 2.187 40.772 38.460 0.208 0.000 1.259 201 Y HN 0.657 nan 8.280 nan 0.000 0.468 202 A N 2.575 125.533 122.820 0.230 0.000 2.332 202 A HA 0.624 4.945 4.320 0.000 0.000 0.300 202 A C -1.935 175.782 177.584 0.223 0.000 1.153 202 A CA -0.591 51.526 52.037 0.134 0.000 0.764 202 A CB 0.777 19.789 19.000 0.021 0.000 1.174 202 A HN 0.662 nan 8.150 nan 0.000 0.467 203 L N 2.963 124.352 121.223 0.277 0.000 2.270 203 L HA 0.398 4.738 4.340 0.000 0.000 0.286 203 L C -0.014 177.034 176.870 0.297 0.000 1.059 203 L CA 0.002 55.025 54.840 0.305 0.000 0.839 203 L CB 0.372 42.683 42.059 0.419 0.000 1.221 203 L HN 0.641 nan 8.230 nan 0.000 0.431 204 E N 3.473 123.785 120.200 0.188 0.000 2.398 204 E HA 0.264 4.615 4.350 0.000 0.000 0.263 204 E C 0.031 176.619 176.600 -0.021 0.000 1.046 204 E CA 0.061 56.520 56.400 0.098 0.000 0.908 204 E CB 0.876 30.603 29.700 0.045 0.000 0.963 204 E HN 0.732 nan 8.360 nan 0.000 0.431 205 A N 4.044 126.666 122.820 -0.329 0.000 2.366 205 A HA 0.326 4.646 4.320 0.000 0.000 0.249 205 A C -1.992 175.334 177.584 -0.430 0.000 1.084 205 A CA -1.084 50.372 52.037 -0.968 0.000 0.794 205 A CB -0.513 17.778 19.000 -1.181 0.000 1.034 205 A HN 0.343 nan 8.150 nan 0.000 0.491 206 P HA 0.092 nan 4.420 nan 0.000 0.264 206 P C 0.132 177.346 177.300 -0.143 0.000 1.183 206 P CA 0.488 63.487 63.100 -0.169 0.000 0.763 206 P CB 0.192 31.817 31.700 -0.125 0.000 0.807 207 T N 0.378 114.882 114.554 -0.084 0.000 2.940 207 T HA 0.132 4.482 4.350 0.000 0.000 0.309 207 T C 0.270 174.937 174.700 -0.056 0.000 1.056 207 T CA -0.471 61.592 62.100 -0.062 0.000 1.137 207 T CB -0.230 68.617 68.868 -0.035 0.000 0.976 207 T HN 0.207 nan 8.240 nan 0.000 0.547 208 T N 2.699 117.223 114.554 -0.050 0.000 2.771 208 T HA 0.541 4.891 4.350 0.000 0.000 0.291 208 T C 0.731 175.414 174.700 -0.028 0.000 0.954 208 T CA -0.477 61.599 62.100 -0.041 0.000 1.045 208 T CB 0.622 69.465 68.868 -0.042 0.000 0.917 208 T HN 0.946 nan 8.240 nan 0.000 0.484 209 A N 2.954 125.759 122.820 -0.024 0.000 2.498 209 A HA 0.588 4.908 4.320 0.000 0.000 0.239 209 A C 0.913 178.488 177.584 -0.015 0.000 1.068 209 A CA -0.364 51.663 52.037 -0.017 0.000 0.766 209 A CB -0.166 18.826 19.000 -0.014 0.000 1.003 209 A HN 1.056 nan 8.150 nan 0.000 0.497 210 A N 0.000 122.813 122.820 -0.011 0.000 2.254 210 A HA 0.000 4.320 4.320 0.000 0.000 0.244 210 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 210 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486