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 2ohw_1_B DATA FIRST_RESID 3 DATA SEQUENCE EDKMDLYLQQ GMYGPLETKP DERHLFLGSL RERVVLALTK GQVLRSKPYK DATA SEQUENCE EAEHELKNSH NVTLLINGEL QYQSYSSYIQ MASRYGVPFK IVSDLQFHTP DATA SEQUENCE LGIVIAADIA VNRELIYIQD DIYNRSVL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.613 176.600 0.022 0.000 1.382 3 E CA 0.000 56.409 56.400 0.015 0.000 0.976 3 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 4 D N 0.583 120.996 120.400 0.021 0.000 2.182 4 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 4 D C 1.400 177.720 176.300 0.033 0.000 0.986 4 D CA 1.437 55.453 54.000 0.026 0.000 0.847 4 D CB 0.027 40.840 40.800 0.021 0.000 0.942 4 D HN 0.294 nan 8.370 nan 0.000 0.467 5 K N 0.403 120.819 120.400 0.025 0.000 2.147 5 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 5 K C 1.828 178.461 176.600 0.056 0.000 1.049 5 K CA 0.666 56.974 56.287 0.034 0.000 0.936 5 K CB -0.291 32.217 32.500 0.013 0.000 0.722 5 K HN 0.082 nan 8.250 nan 0.000 0.446 6 M N 0.544 120.165 119.600 0.035 0.000 2.156 6 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 6 M C 0.926 177.297 176.300 0.118 0.000 1.067 6 M CA 1.752 57.083 55.300 0.052 0.000 1.131 6 M CB -0.335 32.267 32.600 0.003 0.000 1.368 6 M HN 0.039 nan 8.290 nan 0.000 0.416 7 D N 0.207 120.655 120.400 0.080 0.000 2.149 7 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 7 D C 2.003 178.349 176.300 0.076 0.000 0.990 7 D CA 1.282 55.322 54.000 0.067 0.000 0.839 7 D CB -0.460 40.365 40.800 0.041 0.000 0.948 7 D HN 0.362 nan 8.370 nan 0.000 0.460 8 L N -0.148 121.128 121.223 0.087 0.000 2.027 8 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 8 L C 2.209 179.150 176.870 0.119 0.000 1.074 8 L CA 1.447 56.338 54.840 0.086 0.000 0.745 8 L CB -0.870 41.236 42.059 0.077 0.000 0.898 8 L HN 0.030 nan 8.230 nan 0.000 0.433 9 Y N -0.301 120.013 120.300 0.022 0.000 2.114 9 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 9 Y C 2.236 178.152 175.900 0.025 0.000 1.165 9 Y CA 2.248 60.367 58.100 0.032 0.000 1.148 9 Y CB -0.347 38.128 38.460 0.025 0.000 0.972 9 Y HN 0.192 nan 8.280 nan 0.000 0.504 10 L N -0.279 121.009 121.223 0.110 0.000 2.027 10 L HA -0.268 4.072 4.340 -0.000 0.000 0.206 10 L C 2.639 179.515 176.870 0.009 0.000 1.074 10 L CA 1.684 56.530 54.840 0.010 0.000 0.745 10 L CB -0.784 41.293 42.059 0.029 0.000 0.898 10 L HN 0.268 nan 8.230 nan 0.000 0.433 11 Q N -0.146 119.671 119.800 0.028 0.000 2.112 11 Q HA -0.272 4.068 4.340 -0.000 0.000 0.206 11 Q C 1.912 177.954 176.000 0.070 0.000 0.987 11 Q CA 1.627 57.469 55.803 0.065 0.000 0.858 11 Q CB -0.092 28.675 28.738 0.049 0.000 0.905 11 Q HN 0.590 nan 8.270 nan 0.000 0.420 12 Q N -1.373 118.418 119.800 -0.014 0.000 2.365 12 Q HA 0.093 4.433 4.340 -0.000 0.000 0.203 12 Q C 0.589 176.471 176.000 -0.196 0.000 0.929 12 Q CA 0.467 56.247 55.803 -0.038 0.000 0.948 12 Q CB 0.902 29.643 28.738 0.005 0.000 1.043 12 Q HN 0.557 nan 8.270 nan 0.000 0.505 13 G N 0.987 109.461 108.800 -0.542 0.000 2.144 13 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 13 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 13 G C 0.437 174.769 174.900 -0.947 0.000 0.988 13 G CA -0.013 44.227 45.100 -1.434 0.000 0.659 13 G HN 0.390 nan 8.290 nan 0.000 0.522 14 M N -2.207 116.930 119.600 -0.772 0.000 2.503 14 M HA -0.169 4.311 4.480 -0.000 0.000 0.208 14 M C -0.123 175.799 176.300 -0.630 0.000 0.434 14 M CA 0.612 55.273 55.300 -1.066 0.000 0.551 14 M CB -1.921 30.430 32.600 -0.415 0.000 2.025 14 M HN 0.360 nan 8.290 nan 0.000 0.827 15 Y N 1.045 121.108 120.300 -0.396 0.000 2.377 15 Y HA 0.500 5.050 4.550 0.000 0.000 0.330 15 Y C 1.411 177.351 175.900 0.067 0.000 1.108 15 Y CA 1.479 59.512 58.100 -0.111 0.000 1.308 15 Y CB 0.700 39.115 38.460 -0.075 0.000 1.216 15 Y HN 0.555 nan 8.280 nan 0.000 0.518 16 G N 3.876 112.823 108.800 0.246 0.000 2.741 16 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.222 16 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.222 16 G C -2.993 172.099 174.900 0.320 0.000 1.364 16 G CA -1.040 44.206 45.100 0.244 0.000 0.866 16 G HN 0.550 nan 8.290 nan 0.000 0.555 17 P HA 0.650 nan 4.420 nan 0.000 0.281 17 P C 0.154 177.432 177.300 -0.037 0.000 1.264 17 P CA -0.656 62.502 63.100 0.098 0.000 0.824 17 P CB 1.071 32.796 31.700 0.040 0.000 1.092 18 L N 0.133 121.278 121.223 -0.130 0.000 2.440 18 L HA 0.301 4.641 4.340 -0.000 0.000 0.262 18 L C 2.266 179.058 176.870 -0.129 0.000 1.072 18 L CA -0.496 54.192 54.840 -0.253 0.000 0.798 18 L CB 0.205 42.082 42.059 -0.303 0.000 1.307 18 L HN 0.462 nan 8.230 nan 0.000 0.475 19 E N -0.492 119.630 120.200 -0.130 0.000 2.072 19 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 19 E C 0.093 176.655 176.600 -0.065 0.000 0.985 19 E CA 1.366 57.717 56.400 -0.082 0.000 0.801 19 E CB 0.329 29.982 29.700 -0.079 0.000 0.750 19 E HN 0.756 nan 8.360 nan 0.000 0.452 20 T N -3.712 110.798 114.554 -0.074 0.000 2.841 20 T HA 0.312 4.662 4.350 -0.000 0.000 0.296 20 T C 0.385 175.045 174.700 -0.067 0.000 1.166 20 T CA -0.898 61.165 62.100 -0.061 0.000 1.007 20 T CB 1.626 70.458 68.868 -0.059 0.000 1.253 20 T HN -0.130 nan 8.240 nan 0.000 0.511 21 K N 0.410 120.773 120.400 -0.061 0.000 2.032 21 K HA -0.037 4.283 4.320 -0.000 0.000 0.209 21 K C -0.955 175.573 176.600 -0.119 0.000 1.048 21 K CA 1.731 57.977 56.287 -0.067 0.000 0.927 21 K CB -1.228 31.238 32.500 -0.056 0.000 0.712 21 K HN 0.439 nan 8.250 nan 0.000 0.441 22 P HA -0.150 nan 4.420 nan 0.000 0.216 22 P C 0.485 177.556 177.300 -0.382 0.000 1.150 22 P CA 1.325 64.233 63.100 -0.321 0.000 0.837 22 P CB 0.014 31.587 31.700 -0.212 0.000 0.786 23 D N -0.343 119.946 120.400 -0.184 0.000 2.117 23 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 23 D C 1.903 178.111 176.300 -0.154 0.000 0.987 23 D CA 1.136 55.039 54.000 -0.160 0.000 0.829 23 D CB -0.495 40.210 40.800 -0.158 0.000 0.961 23 D HN 0.335 nan 8.370 nan 0.000 0.460 24 E N 0.419 120.574 120.200 -0.076 0.000 2.051 24 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 24 E C 2.253 178.926 176.600 0.121 0.000 0.991 24 E CA 0.608 57.067 56.400 0.099 0.000 0.799 24 E CB -0.006 29.780 29.700 0.143 0.000 0.748 24 E HN 0.237 nan 8.360 nan 0.000 0.449 25 R N 0.077 120.560 120.500 -0.027 0.000 2.096 25 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 25 R C 2.090 178.389 176.300 -0.000 0.000 1.127 25 R CA 1.395 57.477 56.100 -0.030 0.000 0.968 25 R CB -0.420 29.796 30.300 -0.139 0.000 0.861 25 R HN 0.426 nan 8.270 nan 0.000 0.440 26 H N -0.210 118.848 119.070 -0.021 0.000 2.423 26 H HA -0.095 4.461 4.556 -0.000 0.000 0.297 26 H C 1.935 177.284 175.328 0.036 0.000 1.075 26 H CA 0.911 56.946 56.048 -0.021 0.000 1.342 26 H CB 0.187 29.838 29.762 -0.185 0.000 1.395 26 H HN 0.055 nan 8.280 nan 0.000 0.530 27 L N -0.317 120.898 121.223 -0.013 0.000 2.102 27 L HA 0.013 4.353 4.340 -0.000 0.000 0.202 27 L C 0.563 177.295 176.870 -0.230 0.000 1.076 27 L CA 1.447 56.189 54.840 -0.164 0.000 0.761 27 L CB -0.069 41.672 42.059 -0.530 0.000 0.921 27 L HN 0.044 nan 8.230 nan 0.000 0.444 28 F N 0.746 120.750 119.950 0.091 0.000 2.898 28 F HA 0.352 4.879 4.527 -0.000 0.000 0.290 28 F C 0.609 176.438 175.800 0.048 0.000 1.195 28 F CA -0.481 57.556 58.000 0.062 0.000 1.387 28 F CB -0.457 38.569 39.000 0.042 0.000 0.976 28 F HN -0.110 nan 8.300 nan 0.000 0.510 29 L N 0.467 121.792 121.223 0.170 0.000 3.717 29 L HA -0.329 4.011 4.340 -0.000 0.000 0.414 29 L C 1.352 178.289 176.870 0.112 0.000 1.228 29 L CA 0.665 55.580 54.840 0.125 0.000 0.918 29 L CB -1.930 40.184 42.059 0.092 0.000 1.865 29 L HN 0.633 nan 8.230 nan 0.000 0.922 30 G N -1.620 107.249 108.800 0.115 0.000 2.194 30 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.236 30 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.236 30 G C 0.224 175.162 174.900 0.063 0.000 0.987 30 G CA 0.345 45.488 45.100 0.072 0.000 0.635 30 G HN 0.623 nan 8.290 nan 0.000 0.520 31 S N 0.121 115.882 115.700 0.101 0.000 2.610 31 S HA 0.722 5.192 4.470 -0.000 0.000 0.273 31 S C 0.768 175.404 174.600 0.060 0.000 1.274 31 S CA -0.689 57.547 58.200 0.060 0.000 1.023 31 S CB 0.518 63.740 63.200 0.037 0.000 0.962 31 S HN 0.520 nan 8.310 nan 0.000 0.523 32 L N 4.015 125.235 121.223 -0.005 0.000 2.417 32 L HA 0.375 4.715 4.340 -0.000 0.000 0.268 32 L C 1.812 178.604 176.870 -0.129 0.000 1.158 32 L CA -0.549 54.276 54.840 -0.026 0.000 0.819 32 L CB 0.340 42.379 42.059 -0.033 0.000 1.112 32 L HN 0.756 nan 8.230 nan 0.000 0.458 33 R N 2.122 122.538 120.500 -0.140 0.000 2.117 33 R HA -0.219 4.121 4.340 -0.000 0.000 0.243 33 R C 1.929 178.088 176.300 -0.234 0.000 1.143 33 R CA 2.146 58.048 56.100 -0.332 0.000 0.968 33 R CB -0.328 29.915 30.300 -0.096 0.000 0.863 33 R HN 0.770 nan 8.270 nan 0.000 0.444 34 E N -0.350 119.778 120.200 -0.120 0.000 2.333 34 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 34 E C 1.311 177.852 176.600 -0.097 0.000 1.007 34 E CA 1.003 57.351 56.400 -0.087 0.000 0.845 34 E CB -0.133 29.538 29.700 -0.049 0.000 0.766 34 E HN 0.355 nan 8.360 nan 0.000 0.507 35 R N 0.701 121.129 120.500 -0.119 0.000 2.334 35 R HA 0.199 4.539 4.340 -0.000 0.000 0.212 35 R C -0.032 176.194 176.300 -0.124 0.000 0.897 35 R CA -0.089 55.953 56.100 -0.096 0.000 1.056 35 R CB 0.947 31.207 30.300 -0.067 0.000 1.046 35 R HN 0.004 nan 8.270 nan 0.000 0.513 36 V N 1.542 121.330 119.914 -0.210 0.000 2.508 36 V HA -0.014 4.106 4.120 -0.000 0.000 0.281 36 V C 1.334 177.335 176.094 -0.155 0.000 1.041 36 V CA 0.245 62.405 62.300 -0.233 0.000 1.016 36 V CB 1.711 33.243 31.823 -0.484 0.000 0.984 36 V HN -0.035 nan 8.190 nan 0.000 0.478 37 V N 5.151 125.007 119.914 -0.097 0.000 2.795 37 V HA 0.295 4.415 4.120 -0.000 0.000 0.243 37 V C 0.177 176.238 176.094 -0.055 0.000 1.069 37 V CA 0.676 62.937 62.300 -0.065 0.000 1.089 37 V CB 0.457 32.258 31.823 -0.038 0.000 0.756 37 V HN 0.615 nan 8.190 nan 0.000 0.471 38 L N -0.550 120.647 121.223 -0.043 0.000 2.612 38 L HA 0.787 5.127 4.340 -0.000 0.000 0.256 38 L C -1.289 175.582 176.870 0.001 0.000 0.949 38 L CA -0.124 54.700 54.840 -0.026 0.000 0.867 38 L CB 1.876 43.926 42.059 -0.014 0.000 1.417 38 L HN 0.022 nan 8.230 nan 0.000 0.414 39 A N 3.630 126.469 122.820 0.031 0.000 2.449 39 A HA 0.885 5.205 4.320 -0.000 0.000 0.302 39 A C -2.056 175.551 177.584 0.038 0.000 1.048 39 A CA -0.401 51.684 52.037 0.080 0.000 0.708 39 A CB 1.508 20.649 19.000 0.234 0.000 1.274 39 A HN 0.500 nan 8.150 nan 0.000 0.410 40 L N 1.368 122.578 121.223 -0.022 0.000 2.346 40 L HA 0.642 4.982 4.340 -0.000 0.000 0.274 40 L C 1.054 177.906 176.870 -0.030 0.000 1.007 40 L CA -0.080 54.717 54.840 -0.073 0.000 0.818 40 L CB 2.067 43.998 42.059 -0.215 0.000 1.284 40 L HN 0.900 nan 8.230 nan 0.000 0.424 41 T N -1.734 112.816 114.554 -0.005 0.000 2.813 41 T HA 0.210 4.560 4.350 -0.000 0.000 0.297 41 T C 1.115 175.783 174.700 -0.053 0.000 1.036 41 T CA -0.428 61.638 62.100 -0.056 0.000 1.044 41 T CB 0.631 69.424 68.868 -0.124 0.000 0.993 41 T HN 0.574 nan 8.240 nan 0.000 0.535 42 K N 1.189 121.550 120.400 -0.065 0.000 2.074 42 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 42 K C 2.516 179.119 176.600 0.004 0.000 1.048 42 K CA 1.530 57.798 56.287 -0.032 0.000 0.926 42 K CB -0.844 31.628 32.500 -0.047 0.000 0.713 42 K HN 0.823 nan 8.250 nan 0.000 0.444 43 G N 1.131 109.926 108.800 -0.009 0.000 2.418 43 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 43 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 43 G C 1.317 176.272 174.900 0.091 0.000 1.158 43 G CA 0.527 45.644 45.100 0.028 0.000 0.771 43 G HN 0.326 nan 8.290 nan 0.000 0.545 44 Q N -0.245 119.612 119.800 0.095 0.000 2.084 44 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 44 Q C 2.833 179.001 176.000 0.281 0.000 0.978 44 Q CA 1.305 57.231 55.803 0.206 0.000 0.844 44 Q CB -0.233 28.486 28.738 -0.031 0.000 0.898 44 Q HN 0.385 nan 8.270 nan 0.000 0.426 45 V N 1.153 121.145 119.914 0.130 0.000 2.407 45 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 45 V C 2.055 178.287 176.094 0.229 0.000 1.055 45 V CA 1.413 63.811 62.300 0.163 0.000 1.049 45 V CB -0.425 31.413 31.823 0.025 0.000 0.662 45 V HN 0.358 nan 8.190 nan 0.000 0.455 46 L N -0.527 120.789 121.223 0.154 0.000 2.456 46 L HA -0.039 4.301 4.340 -0.000 0.000 0.224 46 L C 1.579 178.518 176.870 0.114 0.000 1.148 46 L CA 0.414 55.325 54.840 0.117 0.000 0.825 46 L CB -0.384 41.722 42.059 0.078 0.000 0.937 46 L HN 0.227 nan 8.230 nan 0.000 0.450 47 R N 0.423 121.017 120.500 0.157 0.000 2.585 47 R HA -0.078 4.262 4.340 -0.000 0.000 0.275 47 R C 1.614 177.947 176.300 0.055 0.000 1.018 47 R CA 0.525 56.685 56.100 0.100 0.000 1.072 47 R CB 0.825 31.191 30.300 0.109 0.000 0.953 47 R HN 0.221 nan 8.270 nan 0.000 0.419 48 S N 3.481 119.185 115.700 0.005 0.000 2.356 48 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 48 S C 0.796 175.368 174.600 -0.047 0.000 1.032 48 S CA 0.931 59.121 58.200 -0.017 0.000 1.005 48 S CB -0.070 63.115 63.200 -0.025 0.000 0.867 48 S HN 0.642 nan 8.310 nan 0.000 0.449 49 K N 3.906 124.258 120.400 -0.079 0.000 2.234 49 K HA 0.318 4.638 4.320 -0.000 0.000 0.282 49 K C -2.716 173.800 176.600 -0.140 0.000 1.039 49 K CA -2.472 53.745 56.287 -0.117 0.000 0.928 49 K CB 0.739 33.161 32.500 -0.130 0.000 1.039 49 K HN 0.145 nan 8.250 nan 0.000 0.470 50 P HA -0.049 nan 4.420 nan 0.000 0.272 50 P C -1.035 176.245 177.300 -0.034 0.000 1.223 50 P CA 0.055 63.049 63.100 -0.178 0.000 0.784 50 P CB 0.295 31.679 31.700 -0.526 0.000 0.923 51 Y N 1.458 121.860 120.300 0.170 0.000 2.436 51 Y HA 0.024 4.574 4.550 -0.000 0.000 0.336 51 Y C 2.021 177.991 175.900 0.117 0.000 1.049 51 Y CA 0.347 58.538 58.100 0.151 0.000 1.294 51 Y CB 0.356 38.931 38.460 0.191 0.000 1.179 51 Y HN 0.257 nan 8.280 nan 0.000 0.520 52 K N 2.571 123.068 120.400 0.161 0.000 2.209 52 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 52 K C 1.286 177.986 176.600 0.167 0.000 1.048 52 K CA 1.253 57.617 56.287 0.128 0.000 0.940 52 K CB 0.113 32.653 32.500 0.066 0.000 0.729 52 K HN 0.765 nan 8.250 nan 0.000 0.451 53 E N 0.617 120.931 120.200 0.191 0.000 2.150 53 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 53 E C 1.890 178.591 176.600 0.168 0.000 0.985 53 E CA 1.190 57.674 56.400 0.140 0.000 0.814 53 E CB -0.185 29.567 29.700 0.087 0.000 0.752 53 E HN 0.305 nan 8.360 nan 0.000 0.466 54 A N 0.825 123.778 122.820 0.221 0.000 1.897 54 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 54 A C 2.139 179.847 177.584 0.207 0.000 1.181 54 A CA 1.503 53.670 52.037 0.217 0.000 0.620 54 A CB -0.431 18.767 19.000 0.331 0.000 0.821 54 A HN 0.263 nan 8.150 nan 0.000 0.443 55 E N -0.917 119.412 120.200 0.216 0.000 2.085 55 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 55 E C 1.980 178.614 176.600 0.056 0.000 0.994 55 E CA 1.210 57.714 56.400 0.173 0.000 0.801 55 E CB -0.327 29.482 29.700 0.181 0.000 0.743 55 E HN 0.789 nan 8.360 nan 0.000 0.453 56 H N 0.437 119.508 119.070 0.000 0.000 2.319 56 H HA -0.129 4.427 4.556 0.000 0.000 0.299 56 H C 1.733 177.009 175.328 -0.087 0.000 1.092 56 H CA 1.740 57.752 56.048 -0.059 0.000 1.302 56 H CB 0.341 30.085 29.762 -0.030 0.000 1.373 56 H HN 0.179 nan 8.280 nan 0.000 0.497 57 E N 0.746 120.963 120.200 0.028 0.000 2.107 57 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 57 E C 2.774 179.323 176.600 -0.085 0.000 0.982 57 E CA 0.333 56.718 56.400 -0.025 0.000 0.809 57 E CB -0.232 29.496 29.700 0.047 0.000 0.756 57 E HN 0.519 nan 8.360 nan 0.000 0.459 58 L N 0.731 121.927 121.223 -0.045 0.000 2.093 58 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 58 L C 2.622 179.371 176.870 -0.202 0.000 1.085 58 L CA 1.195 56.028 54.840 -0.011 0.000 0.755 58 L CB -0.348 41.805 42.059 0.156 0.000 0.904 58 L HN 0.058 nan 8.230 nan 0.000 0.435 59 K N -0.123 119.937 120.400 -0.567 0.000 2.155 59 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 59 K C 1.531 177.862 176.600 -0.449 0.000 1.052 59 K CA 1.173 56.898 56.287 -0.936 0.000 0.948 59 K CB 0.178 32.013 32.500 -1.109 0.000 0.728 59 K HN 0.326 nan 8.250 nan 0.000 0.448 60 N N -0.102 118.364 118.700 -0.389 0.000 2.227 60 N HA 0.054 4.794 4.740 -0.000 0.000 0.196 60 N C -0.454 174.928 175.510 -0.213 0.000 1.142 60 N CA 0.029 52.894 53.050 -0.309 0.000 0.887 60 N CB 0.940 39.131 38.487 -0.492 0.000 1.022 60 N HN -0.018 nan 8.380 nan 0.000 0.500 61 S N -0.160 115.454 115.700 -0.144 0.000 2.632 61 S HA 0.292 4.762 4.470 -0.000 0.000 0.271 61 S C -0.263 174.369 174.600 0.053 0.000 1.260 61 S CA -0.319 57.815 58.200 -0.109 0.000 1.010 61 S CB 1.021 64.187 63.200 -0.057 0.000 0.965 61 S HN 0.199 nan 8.310 nan 0.000 0.534 62 H N 0.715 119.769 119.070 -0.027 0.000 2.457 62 H HA 0.325 4.881 4.556 0.000 0.000 0.335 62 H C -0.279 175.045 175.328 -0.006 0.000 1.115 62 H CA -0.921 55.119 56.048 -0.014 0.000 1.219 62 H CB 0.574 30.328 29.762 -0.013 0.000 1.471 62 H HN 0.756 nan 8.280 nan 0.000 0.491 63 N N 0.360 119.134 118.700 0.124 0.000 2.714 63 N HA -0.192 4.548 4.740 -0.000 0.000 0.253 63 N C -0.568 174.975 175.510 0.055 0.000 1.024 63 N CA 0.481 53.572 53.050 0.069 0.000 0.726 63 N CB -0.884 37.637 38.487 0.056 0.000 0.908 63 N HN 0.292 nan 8.380 nan 0.000 0.542 64 V N -3.556 116.394 119.914 0.059 0.000 3.096 64 V HA 0.852 4.972 4.120 -0.000 0.000 0.319 64 V C 0.663 176.792 176.094 0.057 0.000 1.082 64 V CA -0.383 61.945 62.300 0.047 0.000 1.022 64 V CB 2.267 34.114 31.823 0.040 0.000 1.103 64 V HN 0.081 nan 8.190 nan 0.000 0.455 65 T N 3.165 117.751 114.554 0.054 0.000 2.876 65 T HA 0.582 4.932 4.350 -0.000 0.000 0.289 65 T C -0.871 173.880 174.700 0.084 0.000 1.014 65 T CA -0.278 61.864 62.100 0.070 0.000 0.986 65 T CB 1.502 70.400 68.868 0.049 0.000 1.021 65 T HN 0.923 nan 8.240 nan 0.000 0.458 66 L N 4.181 125.482 121.223 0.129 0.000 2.260 66 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 66 L C -1.150 175.790 176.870 0.117 0.000 1.057 66 L CA -0.201 54.715 54.840 0.126 0.000 0.811 66 L CB -0.175 41.987 42.059 0.173 0.000 1.184 66 L HN 0.543 nan 8.230 nan 0.000 0.429 67 L N 6.685 127.945 121.223 0.061 0.000 2.295 67 L HA 0.524 4.863 4.340 -0.000 0.000 0.285 67 L C -0.450 176.410 176.870 -0.016 0.000 1.035 67 L CA -0.382 54.483 54.840 0.041 0.000 0.806 67 L CB 1.377 43.463 42.059 0.046 0.000 1.214 67 L HN 0.564 nan 8.230 nan 0.000 0.426 68 I N 2.790 123.323 120.570 -0.061 0.000 2.465 68 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 68 I C -0.090 175.926 176.117 -0.169 0.000 1.014 68 I CA -0.640 60.542 61.300 -0.198 0.000 1.093 68 I CB 1.961 39.699 38.000 -0.438 0.000 1.267 68 I HN 0.531 nan 8.210 nan 0.000 0.431 69 N N 4.228 122.847 118.700 -0.136 0.000 2.431 69 N HA 0.071 4.811 4.740 -0.000 0.000 0.265 69 N C 1.034 176.510 175.510 -0.057 0.000 1.184 69 N CA 0.204 53.217 53.050 -0.062 0.000 0.943 69 N CB 1.644 40.111 38.487 -0.033 0.000 1.080 69 N HN 0.842 nan 8.380 nan 0.000 0.477 70 G N 2.744 111.537 108.800 -0.011 0.000 2.708 70 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.210 70 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.210 70 G C 1.014 175.969 174.900 0.092 0.000 1.141 70 G CA 0.178 45.306 45.100 0.045 0.000 0.788 70 G HN 0.779 nan 8.290 nan 0.000 0.531 71 E N -0.412 119.834 120.200 0.078 0.000 2.204 71 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 71 E C 0.767 177.438 176.600 0.119 0.000 0.989 71 E CA -0.187 56.269 56.400 0.092 0.000 0.824 71 E CB -0.097 29.660 29.700 0.095 0.000 0.756 71 E HN 0.338 nan 8.360 nan 0.000 0.477 72 L N 2.051 123.365 121.223 0.153 0.000 2.417 72 L HA 0.119 4.459 4.340 -0.000 0.000 0.268 72 L C 0.491 177.545 176.870 0.306 0.000 1.158 72 L CA -0.194 54.780 54.840 0.223 0.000 0.819 72 L CB 0.947 43.185 42.059 0.297 0.000 1.112 72 L HN 0.112 nan 8.230 nan 0.000 0.458 73 Q N 0.584 120.493 119.800 0.183 0.000 2.306 73 Q HA 0.018 4.358 4.340 -0.000 0.000 0.241 73 Q C 0.328 176.256 176.000 -0.120 0.000 0.948 73 Q CA -0.286 55.582 55.803 0.108 0.000 0.886 73 Q CB 1.014 29.784 28.738 0.054 0.000 1.227 73 Q HN 0.484 nan 8.270 nan 0.000 0.457 74 Y N 1.901 121.997 120.300 -0.340 0.000 2.102 74 Y HA -0.400 4.150 4.550 -0.000 0.000 0.280 74 Y C 2.331 177.811 175.900 -0.700 0.000 1.178 74 Y CA 2.510 60.127 58.100 -0.805 0.000 1.146 74 Y CB 0.113 38.378 38.460 -0.324 0.000 0.968 74 Y HN 0.719 nan 8.280 nan 0.000 0.504 75 Q N -0.553 119.089 119.800 -0.263 0.000 2.181 75 Q HA -0.203 4.137 4.340 -0.000 0.000 0.205 75 Q C 2.196 178.035 176.000 -0.268 0.000 0.980 75 Q CA 1.865 57.532 55.803 -0.226 0.000 0.862 75 Q CB -0.170 28.535 28.738 -0.056 0.000 0.905 75 Q HN 0.542 nan 8.270 nan 0.000 0.429 76 S N -0.105 115.454 115.700 -0.234 0.000 2.383 76 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 76 S C 1.230 175.835 174.600 0.010 0.000 1.026 76 S CA 1.315 59.477 58.200 -0.064 0.000 0.981 76 S CB -0.155 63.071 63.200 0.043 0.000 0.818 76 S HN 0.694 nan 8.310 nan 0.000 0.472 77 Y N 0.477 120.745 120.300 -0.054 0.000 2.481 77 Y HA 0.456 5.006 4.550 -0.000 0.000 0.247 77 Y C 1.865 177.692 175.900 -0.122 0.000 1.151 77 Y CA -0.005 58.108 58.100 0.022 0.000 1.238 77 Y CB -0.915 37.537 38.460 -0.013 0.000 1.179 77 Y HN 0.188 nan 8.280 nan 0.000 0.524 78 S N -0.520 114.874 115.700 -0.510 0.000 2.419 78 S HA -0.201 4.269 4.470 -0.000 0.000 0.233 78 S C 1.813 176.252 174.600 -0.269 0.000 1.016 78 S CA 1.374 59.209 58.200 -0.608 0.000 0.974 78 S CB -0.820 61.814 63.200 -0.944 0.000 0.786 78 S HN 0.433 nan 8.310 nan 0.000 0.492 79 S N 0.922 116.489 115.700 -0.220 0.000 2.402 79 S HA 0.013 4.483 4.470 -0.000 0.000 0.229 79 S C 1.424 175.853 174.600 -0.285 0.000 1.021 79 S CA 1.157 59.194 58.200 -0.272 0.000 0.974 79 S CB -0.528 62.448 63.200 -0.374 0.000 0.800 79 S HN 0.706 nan 8.310 nan 0.000 0.484 80 Y N 1.327 121.607 120.300 -0.034 0.000 2.314 80 Y HA 0.104 4.654 4.550 -0.000 0.000 0.293 80 Y C 2.032 177.899 175.900 -0.055 0.000 1.129 80 Y CA 0.287 58.385 58.100 -0.004 0.000 1.201 80 Y CB -0.485 37.993 38.460 0.029 0.000 0.999 80 Y HN 0.203 nan 8.280 nan 0.000 0.541 81 I N -0.332 120.221 120.570 -0.028 0.000 2.226 81 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 81 I C 2.296 178.355 176.117 -0.097 0.000 1.100 81 I CA 1.113 62.276 61.300 -0.230 0.000 1.374 81 I CB -0.385 37.339 38.000 -0.460 0.000 1.057 81 I HN 0.269 nan 8.210 nan 0.000 0.413 82 Q N 0.296 120.047 119.800 -0.083 0.000 2.061 82 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 82 Q C 2.284 178.252 176.000 -0.054 0.000 0.984 82 Q CA 1.807 57.574 55.803 -0.061 0.000 0.846 82 Q CB -0.419 28.270 28.738 -0.081 0.000 0.902 82 Q HN 0.572 nan 8.270 nan 0.000 0.421 83 M N 0.095 119.677 119.600 -0.030 0.000 2.065 83 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 83 M C 2.399 178.761 176.300 0.102 0.000 1.069 83 M CA 1.764 57.087 55.300 0.037 0.000 1.110 83 M CB -0.567 32.107 32.600 0.123 0.000 1.328 83 M HN 0.210 nan 8.290 nan 0.000 0.405 84 A N -0.197 122.708 122.820 0.143 0.000 1.865 84 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 84 A C 2.290 179.965 177.584 0.152 0.000 1.191 84 A CA 2.386 54.541 52.037 0.196 0.000 0.623 84 A CB -0.990 18.140 19.000 0.216 0.000 0.826 84 A HN 0.475 nan 8.150 nan 0.000 0.444 85 S N -1.091 114.673 115.700 0.106 0.000 2.399 85 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 85 S C 2.017 176.603 174.600 -0.023 0.000 1.022 85 S CA 1.271 59.523 58.200 0.085 0.000 0.983 85 S CB -0.334 62.927 63.200 0.102 0.000 0.803 85 S HN 0.647 nan 8.310 nan 0.000 0.480 86 R N -0.044 120.360 120.500 -0.159 0.000 2.127 86 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 86 R C 0.698 176.720 176.300 -0.465 0.000 1.134 86 R CA 1.407 57.273 56.100 -0.390 0.000 0.975 86 R CB -0.132 29.768 30.300 -0.667 0.000 0.865 86 R HN 0.430 nan 8.270 nan 0.000 0.447 87 Y N -1.107 119.221 120.300 0.046 0.000 2.555 87 Y HA 0.354 4.904 4.550 -0.000 0.000 0.259 87 Y C 1.119 177.046 175.900 0.046 0.000 1.179 87 Y CA -0.038 58.086 58.100 0.040 0.000 1.230 87 Y CB 0.972 39.454 38.460 0.036 0.000 1.146 87 Y HN 0.271 nan 8.280 nan 0.000 0.526 88 G N 0.473 109.353 108.800 0.133 0.000 2.160 88 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 88 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 88 G C -0.304 174.668 174.900 0.120 0.000 1.008 88 G CA 0.237 45.401 45.100 0.107 0.000 0.724 88 G HN 0.139 nan 8.290 nan 0.000 0.514 89 V N 2.632 122.642 119.914 0.159 0.000 2.407 89 V HA 0.496 4.616 4.120 -0.000 0.000 0.278 89 V C -0.955 175.245 176.094 0.176 0.000 1.037 89 V CA -1.334 61.060 62.300 0.157 0.000 0.900 89 V CB 1.573 33.504 31.823 0.180 0.000 0.983 89 V HN 0.282 nan 8.190 nan 0.000 0.459 90 P HA 0.386 nan 4.420 nan 0.000 0.276 90 P C -1.072 176.320 177.300 0.153 0.000 1.244 90 P CA -0.187 62.955 63.100 0.071 0.000 0.801 90 P CB 0.950 32.643 31.700 -0.011 0.000 1.006 91 F N -0.953 119.029 119.950 0.052 0.000 2.603 91 F HA 0.804 5.332 4.527 0.001 0.000 0.317 91 F C -0.547 175.273 175.800 0.033 0.000 1.066 91 F CA -1.392 56.635 58.000 0.045 0.000 0.941 91 F CB 2.102 41.138 39.000 0.061 0.000 1.291 91 F HN 0.306 nan 8.300 nan 0.000 0.472 92 K N 2.900 123.413 120.400 0.189 0.000 2.468 92 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 92 K C -1.844 174.839 176.600 0.138 0.000 0.932 92 K CA -0.778 55.567 56.287 0.096 0.000 0.794 92 K CB 2.038 34.553 32.500 0.026 0.000 1.241 92 K HN 0.709 nan 8.250 nan 0.000 0.428 93 I N 4.078 124.723 120.570 0.125 0.000 2.312 93 I HA 0.186 4.355 4.170 -0.000 0.000 0.291 93 I C -0.228 175.911 176.117 0.037 0.000 1.031 93 I CA -0.773 60.557 61.300 0.050 0.000 1.293 93 I CB 0.901 38.953 38.000 0.086 0.000 1.403 93 I HN 0.427 nan 8.210 nan 0.000 0.484 94 V N 5.808 125.730 119.914 0.014 0.000 2.427 94 V HA 0.280 4.400 4.120 -0.000 0.000 0.286 94 V C 0.573 176.689 176.094 0.037 0.000 1.034 94 V CA -0.476 61.843 62.300 0.032 0.000 0.893 94 V CB 1.680 33.525 31.823 0.037 0.000 0.982 94 V HN 0.756 nan 8.190 nan 0.000 0.452 95 S N 3.122 118.850 115.700 0.048 0.000 2.415 95 S HA 0.183 4.653 4.470 -0.000 0.000 0.313 95 S C -0.082 174.557 174.600 0.065 0.000 1.067 95 S CA -0.387 57.845 58.200 0.052 0.000 1.099 95 S CB 0.195 63.425 63.200 0.049 0.000 0.991 95 S HN 0.789 nan 8.310 nan 0.000 0.491 96 D N 3.683 124.127 120.400 0.073 0.000 2.517 96 D HA 0.180 4.820 4.640 -0.000 0.000 0.220 96 D C 0.875 177.228 176.300 0.089 0.000 1.158 96 D CA -0.237 53.825 54.000 0.104 0.000 0.992 96 D CB 0.079 40.949 40.800 0.117 0.000 1.058 96 D HN 0.444 nan 8.370 nan 0.000 0.516 97 L N 1.466 122.735 121.223 0.077 0.000 2.313 97 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 97 L C 2.046 178.936 176.870 0.032 0.000 1.119 97 L CA 0.498 55.366 54.840 0.047 0.000 0.809 97 L CB -0.001 42.081 42.059 0.039 0.000 0.933 97 L HN 0.210 nan 8.230 nan 0.000 0.449 98 Q N -0.753 119.069 119.800 0.037 0.000 2.398 98 Q HA 0.146 4.486 4.340 -0.000 0.000 0.204 98 Q C -0.266 175.726 176.000 -0.015 0.000 0.932 98 Q CA 0.474 56.249 55.803 -0.045 0.000 0.916 98 Q CB 0.668 29.305 28.738 -0.168 0.000 1.024 98 Q HN 0.262 nan 8.270 nan 0.000 0.504 99 F N -0.046 119.825 119.950 -0.131 0.000 2.588 99 F HA 0.243 4.770 4.527 -0.000 0.000 0.314 99 F C -0.709 175.109 175.800 0.029 0.000 1.134 99 F CA -1.181 56.765 58.000 -0.091 0.000 0.961 99 F CB 1.290 40.206 39.000 -0.139 0.000 1.239 99 F HN -0.031 nan 8.300 nan 0.000 0.448 100 H N 4.606 123.256 119.070 -0.699 0.000 2.998 100 H HA 0.115 4.671 4.556 -0.000 0.000 0.241 100 H C 0.053 174.912 175.328 -0.782 0.000 1.852 100 H CA 0.091 55.799 56.048 -0.567 0.000 1.419 100 H CB 0.108 29.629 29.762 -0.402 0.000 1.793 100 H HN 0.678 nan 8.280 nan 0.000 0.553 101 T N 3.406 117.624 114.554 -0.560 0.000 2.930 101 T HA 0.051 4.401 4.350 -0.000 0.000 0.306 101 T C -1.294 173.187 174.700 -0.365 0.000 1.045 101 T CA -1.465 60.417 62.100 -0.363 0.000 1.134 101 T CB 1.081 69.963 68.868 0.023 0.000 0.961 101 T HN 0.508 nan 8.240 nan 0.000 0.545 102 P HA 0.147 nan 4.420 nan 0.000 0.245 102 P C 0.114 177.315 177.300 -0.165 0.000 1.212 102 P CA 0.238 63.185 63.100 -0.255 0.000 0.774 102 P CB 0.090 31.663 31.700 -0.213 0.000 0.999 103 L N -0.322 120.831 121.223 -0.116 0.000 2.331 103 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 103 L C 1.873 178.708 176.870 -0.058 0.000 1.106 103 L CA -0.215 54.587 54.840 -0.063 0.000 0.824 103 L CB 0.913 42.960 42.059 -0.021 0.000 1.142 103 L HN -0.069 nan 8.230 nan 0.000 0.443 104 G N 4.227 112.991 108.800 -0.059 0.000 2.608 104 G HA2 0.268 4.228 3.960 -0.000 0.000 0.210 104 G HA3 0.268 4.228 3.960 -0.000 0.000 0.210 104 G C 0.438 175.281 174.900 -0.095 0.000 1.139 104 G CA 0.131 45.191 45.100 -0.066 0.000 0.812 104 G HN 0.418 nan 8.290 nan 0.000 0.529 105 I N 0.475 120.981 120.570 -0.107 0.000 2.656 105 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 105 I C -1.465 174.625 176.117 -0.045 0.000 1.144 105 I CA -0.827 60.396 61.300 -0.128 0.000 1.038 105 I CB 3.138 40.967 38.000 -0.285 0.000 1.244 105 I HN -0.254 nan 8.210 nan 0.000 0.420 106 V N 6.755 126.669 119.914 -0.001 0.000 2.577 106 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 106 V C -0.285 175.825 176.094 0.026 0.000 1.042 106 V CA -0.495 61.834 62.300 0.049 0.000 0.872 106 V CB 2.211 34.111 31.823 0.128 0.000 0.998 106 V HN 0.433 nan 8.190 nan 0.000 0.423 107 I N 4.242 124.820 120.570 0.015 0.000 2.304 107 I HA 0.718 4.888 4.170 -0.000 0.000 0.291 107 I C 0.371 176.487 176.117 -0.002 0.000 1.018 107 I CA -0.173 61.138 61.300 0.018 0.000 1.260 107 I CB 1.468 39.481 38.000 0.022 0.000 1.390 107 I HN 0.701 nan 8.210 nan 0.000 0.475 108 A N 5.248 128.071 122.820 0.005 0.000 2.355 108 A HA 0.886 5.206 4.320 -0.000 0.000 0.317 108 A C -0.248 177.333 177.584 -0.005 0.000 1.094 108 A CA -0.536 51.492 52.037 -0.015 0.000 0.764 108 A CB 1.389 20.385 19.000 -0.007 0.000 1.230 108 A HN 0.762 nan 8.150 nan 0.000 0.448 109 A N 1.101 123.910 122.820 -0.019 0.000 2.257 109 A HA 0.564 4.884 4.320 -0.000 0.000 0.289 109 A C 0.512 178.093 177.584 -0.005 0.000 1.095 109 A CA 0.173 52.206 52.037 -0.007 0.000 0.836 109 A CB 0.274 19.264 19.000 -0.016 0.000 1.111 109 A HN 0.916 nan 8.150 nan 0.000 0.497 110 D N -0.865 119.538 120.400 0.005 0.000 2.342 110 D HA 0.261 4.901 4.640 -0.000 0.000 0.221 110 D C -0.164 176.136 176.300 -0.000 0.000 1.101 110 D CA 0.161 54.164 54.000 0.003 0.000 0.837 110 D CB -0.100 40.705 40.800 0.009 0.000 0.938 110 D HN 0.236 nan 8.370 nan 0.000 0.508 111 I N -0.146 120.422 120.570 -0.004 0.000 3.095 111 I HA 0.567 4.736 4.170 -0.000 0.000 0.310 111 I C -1.182 174.924 176.117 -0.018 0.000 1.196 111 I CA -1.337 59.958 61.300 -0.008 0.000 0.985 111 I CB 2.114 40.114 38.000 -0.000 0.000 1.250 111 I HN -0.026 nan 8.210 nan 0.000 0.446 112 A N 4.063 126.871 122.820 -0.019 0.000 2.515 112 A HA 0.406 4.726 4.320 -0.000 0.000 0.263 112 A C 0.757 178.325 177.584 -0.027 0.000 1.096 112 A CA 0.484 52.505 52.037 -0.027 0.000 0.769 112 A CB -0.291 18.696 19.000 -0.022 0.000 1.040 112 A HN 1.198 nan 8.150 nan 0.000 0.505 113 V N -0.024 119.868 119.914 -0.037 0.000 3.621 113 V HA 0.143 4.263 4.120 -0.000 0.000 0.263 113 V C 0.439 176.512 176.094 -0.036 0.000 1.272 113 V CA 0.484 62.762 62.300 -0.037 0.000 1.080 113 V CB -1.692 30.105 31.823 -0.045 0.000 0.816 113 V HN 0.941 nan 8.190 nan 0.000 0.451 114 N N 0.843 119.519 118.700 -0.039 0.000 2.705 114 N HA -0.230 4.510 4.740 -0.000 0.000 0.255 114 N C 0.047 175.541 175.510 -0.027 0.000 1.008 114 N CA 0.730 53.762 53.050 -0.030 0.000 0.742 114 N CB -1.008 37.471 38.487 -0.014 0.000 0.906 114 N HN 0.634 nan 8.380 nan 0.000 0.541 115 R N 1.049 121.521 120.500 -0.047 0.000 2.265 115 R HA 0.174 4.514 4.340 -0.000 0.000 0.314 115 R C 0.756 177.029 176.300 -0.045 0.000 1.053 115 R CA -0.194 55.879 56.100 -0.045 0.000 0.931 115 R CB 0.700 30.961 30.300 -0.065 0.000 1.024 115 R HN 0.202 nan 8.270 nan 0.000 0.457 116 E N 3.321 123.518 120.200 -0.005 0.000 2.051 116 E HA -0.060 4.290 4.350 -0.000 0.000 0.189 116 E C -0.072 176.455 176.600 -0.121 0.000 0.979 116 E CA 0.708 57.132 56.400 0.039 0.000 0.803 116 E CB -0.107 29.694 29.700 0.169 0.000 0.761 116 E HN 0.294 nan 8.360 nan 0.000 0.451 117 L N 1.703 122.871 121.223 -0.090 0.000 2.255 117 L HA 0.318 4.658 4.340 -0.000 0.000 0.289 117 L C -0.122 176.661 176.870 -0.146 0.000 1.046 117 L CA -0.068 54.669 54.840 -0.173 0.000 0.816 117 L CB 0.748 42.792 42.059 -0.024 0.000 1.197 117 L HN 0.253 nan 8.230 nan 0.000 0.427 118 I N 2.659 123.132 120.570 -0.163 0.000 4.160 118 I HA 0.374 4.544 4.170 -0.000 0.000 0.325 118 I C -0.849 175.261 176.117 -0.012 0.000 1.455 118 I CA -0.623 60.621 61.300 -0.093 0.000 1.142 118 I CB 0.121 38.052 38.000 -0.115 0.000 1.262 118 I HN 0.479 nan 8.210 nan 0.000 0.483 119 Y N 0.130 120.264 120.300 -0.278 0.000 2.605 119 Y HA 0.806 5.356 4.550 -0.000 0.000 0.343 119 Y C -1.251 174.467 175.900 -0.305 0.000 1.036 119 Y CA -2.688 55.227 58.100 -0.307 0.000 1.065 119 Y CB 0.910 39.077 38.460 -0.489 0.000 1.288 119 Y HN -0.034 nan 8.280 nan 0.000 0.481 120 I N 3.190 123.456 120.570 -0.506 0.000 2.306 120 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 120 I C -0.185 175.570 176.117 -0.604 0.000 1.036 120 I CA -0.583 60.407 61.300 -0.516 0.000 1.221 120 I CB 1.266 39.085 38.000 -0.302 0.000 1.385 120 I HN 0.630 nan 8.210 nan 0.000 0.472 121 Q N 7.088 126.404 119.800 -0.807 0.000 2.300 121 Q HA 0.094 4.434 4.340 -0.000 0.000 0.262 121 Q C -1.114 174.818 176.000 -0.114 0.000 1.109 121 Q CA 0.097 55.619 55.803 -0.468 0.000 0.905 121 Q CB 0.428 28.913 28.738 -0.422 0.000 1.280 121 Q HN 0.728 nan 8.270 nan 0.000 0.426 122 D N 1.619 122.051 120.400 0.053 0.000 2.664 122 D HA 0.120 4.760 4.640 -0.000 0.000 0.292 122 D C -0.233 176.166 176.300 0.166 0.000 1.214 122 D CA -0.551 53.518 54.000 0.114 0.000 0.932 122 D CB 0.331 41.225 40.800 0.157 0.000 1.420 122 D HN 0.240 nan 8.370 nan 0.000 0.471 123 D N -0.256 120.223 120.400 0.130 0.000 2.178 123 D HA -0.015 4.625 4.640 -0.000 0.000 0.201 123 D C 1.924 178.301 176.300 0.128 0.000 0.980 123 D CA 0.859 54.928 54.000 0.116 0.000 0.842 123 D CB 0.134 40.982 40.800 0.080 0.000 0.948 123 D HN 0.417 nan 8.370 nan 0.000 0.472 124 I N -0.016 120.646 120.570 0.154 0.000 2.252 124 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 124 I C 2.352 178.553 176.117 0.141 0.000 1.102 124 I CA 0.825 62.212 61.300 0.144 0.000 1.385 124 I CB -0.321 37.794 38.000 0.192 0.000 1.064 124 I HN -0.035 nan 8.210 nan 0.000 0.414 125 Y N 2.509 122.857 120.300 0.079 0.000 2.128 125 Y HA -0.326 4.224 4.550 -0.000 0.000 0.284 125 Y C 2.462 178.401 175.900 0.065 0.000 1.154 125 Y CA 1.948 60.091 58.100 0.072 0.000 1.149 125 Y CB -0.287 38.247 38.460 0.124 0.000 0.976 125 Y HN 0.204 nan 8.280 nan 0.000 0.505 126 N N 0.193 119.035 118.700 0.238 0.000 2.166 126 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 126 N C 1.767 177.288 175.510 0.019 0.000 1.019 126 N CA 1.577 54.712 53.050 0.142 0.000 0.856 126 N CB -0.362 38.221 38.487 0.160 0.000 0.993 126 N HN 0.462 nan 8.380 nan 0.000 0.426 127 R N 0.089 120.600 120.500 0.018 0.000 2.161 127 R HA 0.077 4.417 4.340 -0.000 0.000 0.213 127 R C 1.959 178.229 176.300 -0.050 0.000 1.055 127 R CA 1.120 57.217 56.100 -0.006 0.000 0.996 127 R CB 0.056 30.366 30.300 0.017 0.000 0.901 127 R HN 0.323 nan 8.270 nan 0.000 0.456 128 S N -0.596 115.047 115.700 -0.096 0.000 2.497 128 S HA 0.017 4.487 4.470 -0.000 0.000 0.221 128 S C 1.888 176.364 174.600 -0.206 0.000 1.037 128 S CA -0.061 58.064 58.200 -0.125 0.000 0.920 128 S CB 0.135 63.278 63.200 -0.095 0.000 0.800 128 S HN 0.061 nan 8.310 nan 0.000 0.505 129 V N 1.592 121.300 119.914 -0.342 0.000 2.626 129 V HA 0.198 4.318 4.120 -0.000 0.000 0.252 129 V C 0.838 176.792 176.094 -0.232 0.000 1.067 129 V CA 1.189 63.238 62.300 -0.418 0.000 1.081 129 V CB -0.488 30.837 31.823 -0.830 0.000 0.686 129 V HN 0.459 nan 8.190 nan 0.000 0.468 130 L N 0.000 121.125 121.223 -0.163 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 130 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502