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 2ol5_1_B DATA FIRST_RESID 10 DATA SEQUENCE NDPDVAYQVI EENSFATLVS XHQRELFATH LPLLLDREKT CLYGHFARSN DATA SEQUENCE PQWNDIQHQT VLAIFHGPHC YISPSWYETN QAVPTWNYVA VHVYGNVELI DATA SEQUENCE NDQGEVXQSL HDXVEKYEAP GSRYQLSEVX XXXLSGXNKG IQAFKIIIKR DATA SEQUENCE IEGKAKLSQN HPAHRQERII KQLEQXPFEN EKRIASLXK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.478 175.510 -0.054 0.000 1.280 10 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 10 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 11 D N 0.929 121.285 120.400 -0.075 0.000 2.219 11 D HA 0.252 5.201 4.640 0.515 0.000 0.191 11 D C -2.426 173.810 176.300 -0.107 0.000 1.272 11 D CA -0.730 53.229 54.000 -0.069 0.000 0.873 11 D CB 1.401 42.177 40.800 -0.040 0.000 1.730 11 D HN -0.097 nan 8.370 nan 0.000 0.519 12 P HA -0.295 nan 4.420 nan 0.000 0.224 12 P C 0.828 177.946 177.300 -0.303 0.000 1.031 12 P CA 1.788 64.736 63.100 -0.253 0.000 1.031 12 P CB 0.189 31.860 31.700 -0.049 0.000 0.742 13 D N -1.399 118.972 120.400 -0.047 0.000 2.106 13 D HA -0.126 4.823 4.640 0.515 0.000 0.191 13 D C 1.974 178.274 176.300 0.001 0.000 0.997 13 D CA 1.164 55.198 54.000 0.056 0.000 0.834 13 D CB -0.938 39.901 40.800 0.065 0.000 0.956 13 D HN -0.033 nan 8.370 nan 0.000 0.448 14 V N 1.094 120.987 119.914 -0.036 0.000 2.392 14 V HA -0.276 4.153 4.120 0.515 0.000 0.249 14 V C 2.458 178.517 176.094 -0.058 0.000 1.059 14 V CA 1.846 64.129 62.300 -0.029 0.000 1.051 14 V CB -0.898 30.908 31.823 -0.028 0.000 0.658 14 V HN 0.213 nan 8.190 nan 0.000 0.455 15 A N -0.795 121.932 122.820 -0.154 0.000 1.858 15 A HA -0.219 4.410 4.320 0.515 0.000 0.216 15 A C 2.087 179.570 177.584 -0.168 0.000 1.190 15 A CA 1.979 53.896 52.037 -0.200 0.000 0.617 15 A CB -0.846 17.959 19.000 -0.325 0.000 0.827 15 A HN 0.598 nan 8.150 nan 0.000 0.443 16 Y N -0.436 119.834 120.300 -0.051 0.000 2.224 16 Y HA -0.263 4.594 4.550 0.511 0.000 0.289 16 Y C 2.779 178.636 175.900 -0.072 0.000 1.146 16 Y CA 1.421 59.473 58.100 -0.080 0.000 1.182 16 Y CB -0.289 38.137 38.460 -0.056 0.000 0.983 16 Y HN 0.423 nan 8.280 nan 0.000 0.524 17 Q N 0.451 120.315 119.800 0.106 0.000 2.030 17 Q HA -0.204 4.445 4.340 0.515 0.000 0.204 17 Q C 2.298 178.324 176.000 0.044 0.000 0.986 17 Q CA 2.364 58.206 55.803 0.064 0.000 0.843 17 Q CB -0.264 28.505 28.738 0.052 0.000 0.904 17 Q HN 0.383 nan 8.270 nan 0.000 0.420 18 V N 1.176 121.109 119.914 0.032 0.000 2.332 18 V HA -0.305 4.124 4.120 0.515 0.000 0.248 18 V C 2.317 178.423 176.094 0.021 0.000 1.055 18 V CA 1.839 64.169 62.300 0.051 0.000 1.038 18 V CB -0.569 31.290 31.823 0.060 0.000 0.651 18 V HN 0.403 nan 8.190 nan 0.000 0.450 19 I N -0.277 120.223 120.570 -0.117 0.000 2.264 19 I HA -0.258 4.221 4.170 0.515 0.000 0.248 19 I C 2.516 178.539 176.117 -0.157 0.000 1.111 19 I CA 1.711 62.771 61.300 -0.400 0.000 1.382 19 I CB -0.412 37.218 38.000 -0.618 0.000 1.060 19 I HN 0.394 nan 8.210 nan 0.000 0.418 20 E N 0.498 120.675 120.200 -0.038 0.000 2.158 20 E HA -0.165 4.494 4.350 0.515 0.000 0.191 20 E C 1.823 178.464 176.600 0.067 0.000 0.982 20 E CA 0.793 57.199 56.400 0.010 0.000 0.823 20 E CB 0.119 29.824 29.700 0.009 0.000 0.766 20 E HN 0.520 nan 8.360 nan 0.000 0.468 21 E N 0.111 120.363 120.200 0.088 0.000 2.400 21 E HA 0.008 4.667 4.350 0.515 0.000 0.195 21 E C -0.173 176.537 176.600 0.183 0.000 1.012 21 E CA 0.239 56.712 56.400 0.122 0.000 0.875 21 E CB 0.252 30.013 29.700 0.102 0.000 0.859 21 E HN 0.130 nan 8.360 nan 0.000 0.498 22 N N -0.070 118.767 118.700 0.228 0.000 2.765 22 N HA 0.011 5.060 4.740 0.515 0.000 0.277 22 N C 0.078 175.852 175.510 0.440 0.000 1.750 22 N CA -0.092 53.148 53.050 0.316 0.000 0.827 22 N CB 1.385 40.070 38.487 0.330 0.000 1.200 22 N HN -0.064 nan 8.380 nan 0.000 0.494 23 S N -0.546 115.410 115.700 0.426 0.000 2.561 23 S HA 0.006 4.785 4.470 0.515 0.000 0.225 23 S C 0.404 175.289 174.600 0.475 0.000 0.977 23 S CA -0.134 58.371 58.200 0.509 0.000 0.926 23 S CB -0.325 63.141 63.200 0.442 0.000 0.769 23 S HN 0.402 nan 8.310 nan 0.000 0.533 24 F N 3.350 123.449 119.950 0.248 0.000 2.509 24 F HA 0.623 5.487 4.527 0.562 0.000 0.350 24 F C 0.490 176.360 175.800 0.116 0.000 1.220 24 F CA -1.306 56.771 58.000 0.128 0.000 1.151 24 F CB -0.462 38.575 39.000 0.061 0.000 1.379 24 F HN 0.269 nan 8.300 nan 0.000 0.610 25 A N 3.453 126.084 122.820 -0.315 0.000 2.256 25 A HA 0.711 5.340 4.320 0.515 0.000 0.318 25 A C -0.223 177.133 177.584 -0.380 0.000 1.103 25 A CA -0.578 51.198 52.037 -0.434 0.000 0.860 25 A CB 0.597 19.036 19.000 -0.936 0.000 1.182 25 A HN 0.512 nan 8.150 nan 0.000 0.501 26 T N 1.472 115.860 114.554 -0.277 0.000 2.756 26 T HA 0.455 5.114 4.350 0.515 0.000 0.290 26 T C -0.779 173.732 174.700 -0.316 0.000 0.985 26 T CA -0.026 61.928 62.100 -0.243 0.000 0.955 26 T CB 0.419 69.285 68.868 -0.003 0.000 0.930 26 T HN 0.502 nan 8.240 nan 0.000 0.451 27 L N 6.037 127.095 121.223 -0.275 0.000 2.280 27 L HA 0.678 5.327 4.340 0.515 0.000 0.287 27 L C -0.989 175.813 176.870 -0.113 0.000 1.023 27 L CA -0.455 54.279 54.840 -0.177 0.000 0.819 27 L CB 0.965 42.967 42.059 -0.094 0.000 1.212 27 L HN 0.391 nan 8.230 nan 0.000 0.420 28 V N 4.632 124.481 119.914 -0.108 0.000 2.448 28 V HA 0.746 5.175 4.120 0.515 0.000 0.295 28 V C 0.115 176.202 176.094 -0.013 0.000 1.025 28 V CA -0.167 62.101 62.300 -0.054 0.000 0.859 28 V CB 1.301 33.073 31.823 -0.084 0.000 0.988 28 V HN 0.947 nan 8.190 nan 0.000 0.431 32 Q N 4.409 123.850 119.800 -0.598 0.000 2.406 32 Q HA -0.277 4.372 4.340 0.515 0.000 0.339 32 Q C 0.286 176.180 176.000 -0.177 0.000 1.337 32 Q CA 1.458 57.022 55.803 -0.399 0.000 0.985 32 Q CB -1.188 27.259 28.738 -0.486 0.000 1.216 32 Q HN 0.947 nan 8.270 nan 0.000 0.415 33 R N -1.807 118.631 120.500 -0.105 0.000 3.963 33 R HA -0.166 4.483 4.340 0.515 0.000 0.394 33 R C -0.210 176.086 176.300 -0.007 0.000 1.131 33 R CA 1.495 57.568 56.100 -0.044 0.000 1.059 33 R CB -0.519 29.754 30.300 -0.045 0.000 1.614 33 R HN 0.353 nan 8.270 nan 0.000 0.546 34 E N 0.447 120.661 120.200 0.024 0.000 2.277 34 E HA 0.363 5.023 4.350 0.515 0.000 0.266 34 E C -0.139 176.534 176.600 0.122 0.000 0.901 34 E CA -0.901 55.541 56.400 0.070 0.000 0.782 34 E CB 1.454 31.212 29.700 0.098 0.000 1.228 34 E HN 0.063 nan 8.360 nan 0.000 0.424 35 L N 1.692 122.967 121.223 0.087 0.000 2.380 35 L HA 0.380 5.030 4.340 0.515 0.000 0.273 35 L C -0.152 176.795 176.870 0.127 0.000 1.138 35 L CA -0.085 54.808 54.840 0.088 0.000 0.832 35 L CB 0.159 42.235 42.059 0.028 0.000 1.124 35 L HN 0.353 nan 8.230 nan 0.000 0.454 36 F N 1.964 121.893 119.950 -0.034 0.000 2.569 36 F HA 0.731 5.565 4.527 0.511 0.000 0.312 36 F C -0.494 175.242 175.800 -0.106 0.000 1.109 36 F CA -0.464 57.496 58.000 -0.066 0.000 0.919 36 F CB 1.798 40.752 39.000 -0.077 0.000 1.211 36 F HN 0.468 nan 8.300 nan 0.000 0.446 37 A N 3.002 125.760 122.820 -0.102 0.000 2.393 37 A HA 0.794 5.423 4.320 0.515 0.000 0.306 37 A C -1.206 176.262 177.584 -0.194 0.000 1.050 37 A CA -0.552 51.400 52.037 -0.142 0.000 0.724 37 A CB 1.666 20.502 19.000 -0.274 0.000 1.248 37 A HN 0.612 nan 8.150 nan 0.000 0.424 38 T N 1.466 115.920 114.554 -0.166 0.000 2.863 38 T HA 0.523 5.182 4.350 0.515 0.000 0.285 38 T C -1.084 173.391 174.700 -0.375 0.000 1.009 38 T CA -0.151 61.876 62.100 -0.122 0.000 0.989 38 T CB 0.722 69.726 68.868 0.227 0.000 1.004 38 T HN 0.642 nan 8.240 nan 0.000 0.455 39 H N 2.984 121.975 119.070 -0.131 0.000 2.581 39 H HA 0.690 5.403 4.556 0.262 0.000 0.308 39 H C -0.013 174.984 175.328 -0.551 0.000 1.040 39 H CA -0.688 55.132 56.048 -0.381 0.000 1.231 39 H CB 0.500 30.135 29.762 -0.211 0.000 1.396 39 H HN 0.424 nan 8.280 nan 0.000 0.467 40 L N 0.664 121.483 121.223 -0.674 0.000 2.671 40 L HA 0.703 5.352 4.340 0.515 0.000 0.259 40 L C -3.114 173.514 176.870 -0.403 0.000 1.021 40 L CA -2.677 51.886 54.840 -0.462 0.000 0.871 40 L CB 2.680 44.578 42.059 -0.268 0.000 1.472 40 L HN 0.260 nan 8.230 nan 0.000 0.410 41 P HA 0.376 nan 4.420 nan 0.000 0.275 41 P C -1.264 176.065 177.300 0.049 0.000 1.227 41 P CA -0.016 63.139 63.100 0.091 0.000 0.781 41 P CB 1.325 33.156 31.700 0.219 0.000 0.906 42 L N 3.595 124.921 121.223 0.172 0.000 2.372 42 L HA 0.438 5.087 4.340 0.515 0.000 0.274 42 L C 0.113 177.138 176.870 0.258 0.000 0.988 42 L CA -0.693 54.258 54.840 0.185 0.000 0.833 42 L CB 1.436 43.645 42.059 0.250 0.000 1.236 42 L HN 0.170 nan 8.230 nan 0.000 0.410 43 L N 4.077 125.396 121.223 0.160 0.000 2.325 43 L HA 0.489 5.138 4.340 0.515 0.000 0.279 43 L C -0.154 176.790 176.870 0.123 0.000 1.054 43 L CA -0.684 54.226 54.840 0.117 0.000 0.804 43 L CB 1.682 43.773 42.059 0.052 0.000 1.200 43 L HN 0.457 nan 8.230 nan 0.000 0.436 44 L N 2.669 123.925 121.223 0.055 0.000 2.349 44 L HA 0.132 4.781 4.340 0.515 0.000 0.275 44 L C 0.113 177.004 176.870 0.035 0.000 1.115 44 L CA -0.649 54.214 54.840 0.039 0.000 0.820 44 L CB 0.906 42.937 42.059 -0.048 0.000 1.135 44 L HN 0.642 nan 8.230 nan 0.000 0.445 45 D N 2.718 123.176 120.400 0.096 0.000 2.360 45 D HA 0.019 4.968 4.640 0.515 0.000 0.242 45 D C 0.862 177.141 176.300 -0.036 0.000 1.184 45 D CA -0.385 53.639 54.000 0.040 0.000 0.930 45 D CB 0.602 41.501 40.800 0.164 0.000 1.161 45 D HN 0.344 nan 8.370 nan 0.000 0.447 46 R N -0.322 120.144 120.500 -0.057 0.000 2.159 46 R HA -0.179 4.470 4.340 0.515 0.000 0.237 46 R C 1.684 177.938 176.300 -0.077 0.000 1.131 46 R CA 1.591 57.649 56.100 -0.070 0.000 0.982 46 R CB -0.190 30.072 30.300 -0.063 0.000 0.868 46 R HN 0.656 nan 8.270 nan 0.000 0.453 47 E N 0.939 121.105 120.200 -0.056 0.000 2.442 47 E HA -0.065 4.594 4.350 0.515 0.000 0.195 47 E C -0.098 176.438 176.600 -0.106 0.000 1.030 47 E CA 0.354 56.717 56.400 -0.062 0.000 0.869 47 E CB 0.251 29.936 29.700 -0.023 0.000 0.857 47 E HN 0.021 nan 8.360 nan 0.000 0.505 48 K N -0.651 119.677 120.400 -0.120 0.000 3.192 48 K HA -0.176 4.453 4.320 0.515 0.000 0.278 48 K C 0.480 177.006 176.600 -0.124 0.000 1.164 48 K CA 0.887 57.044 56.287 -0.217 0.000 0.816 48 K CB -2.288 29.900 32.500 -0.521 0.000 1.256 48 K HN 0.452 nan 8.250 nan 0.000 0.497 49 T N -3.637 110.900 114.554 -0.029 0.000 3.044 49 T HA 0.232 4.891 4.350 0.515 0.000 0.250 49 T C 0.738 175.456 174.700 0.031 0.000 1.081 49 T CA 0.150 62.260 62.100 0.016 0.000 1.040 49 T CB 0.217 69.099 68.868 0.024 0.000 0.962 49 T HN 0.301 nan 8.240 nan 0.000 0.506 50 C N 0.569 119.890 119.300 0.034 0.000 2.994 50 C HA 0.702 5.471 4.460 0.515 0.000 0.305 50 C C -0.887 174.120 174.990 0.028 0.000 1.251 50 C CA -1.309 57.706 59.018 -0.005 0.000 1.478 50 C CB 1.680 29.369 27.740 -0.084 0.000 1.922 50 C HN 0.510 nan 8.230 nan 0.000 0.472 51 L N 2.294 123.497 121.223 -0.034 0.000 2.325 51 L HA 0.509 5.158 4.340 0.515 0.000 0.281 51 L C -1.177 175.596 176.870 -0.162 0.000 1.004 51 L CA -0.347 54.511 54.840 0.031 0.000 0.823 51 L CB 0.789 42.925 42.059 0.129 0.000 1.236 51 L HN 0.608 nan 8.230 nan 0.000 0.415 52 Y N 1.443 121.670 120.300 -0.123 0.000 2.387 52 Y HA 0.767 5.625 4.550 0.512 0.000 0.330 52 Y C 0.788 176.415 175.900 -0.455 0.000 1.133 52 Y CA -0.425 57.500 58.100 -0.292 0.000 1.152 52 Y CB 2.085 40.434 38.460 -0.185 0.000 1.215 52 Y HN 0.563 nan 8.280 nan 0.000 0.466 53 G N 0.780 109.088 108.800 -0.819 0.000 2.645 53 G HA2 0.537 4.806 3.960 0.515 0.000 0.292 53 G HA3 0.537 4.806 3.960 0.515 0.000 0.292 53 G C -2.026 172.420 174.900 -0.756 0.000 1.415 53 G CA -0.902 43.690 45.100 -0.847 0.000 0.785 53 G HN 0.830 nan 8.290 nan 0.000 0.483 54 H N -1.349 117.559 119.070 -0.271 0.000 2.996 54 H HA 0.639 5.510 4.556 0.525 0.000 0.368 54 H C -1.742 173.561 175.328 -0.043 0.000 1.185 54 H CA -0.875 55.157 56.048 -0.026 0.000 1.160 54 H CB 1.796 31.550 29.762 -0.013 0.000 1.820 54 H HN 0.282 nan 8.280 nan 0.000 0.547 55 F N 1.202 121.409 119.950 0.428 0.000 2.403 55 F HA 0.517 5.351 4.527 0.512 0.000 0.326 55 F C 1.062 177.021 175.800 0.265 0.000 1.081 55 F CA -0.472 57.701 58.000 0.288 0.000 1.041 55 F CB 1.190 40.325 39.000 0.225 0.000 1.234 55 F HN 0.784 nan 8.300 nan 0.000 0.503 56 A N 2.613 125.689 122.820 0.427 0.000 2.587 56 A HA 0.041 4.670 4.320 0.515 0.000 0.235 56 A C 1.553 179.345 177.584 0.345 0.000 1.044 56 A CA -0.116 52.108 52.037 0.311 0.000 0.754 56 A CB 0.108 19.260 19.000 0.253 0.000 0.968 56 A HN 0.957 nan 8.150 nan 0.000 0.509 57 R N 1.575 122.232 120.500 0.261 0.000 2.081 57 R HA -0.128 4.521 4.340 0.515 0.000 0.235 57 R C 2.314 178.843 176.300 0.382 0.000 1.131 57 R CA 1.743 58.053 56.100 0.349 0.000 0.960 57 R CB -0.348 30.080 30.300 0.214 0.000 0.856 57 R HN 0.982 nan 8.270 nan 0.000 0.436 58 S N 0.936 116.767 115.700 0.219 0.000 2.584 58 S HA -0.099 4.680 4.470 0.515 0.000 0.240 58 S C 0.755 175.403 174.600 0.081 0.000 0.975 58 S CA 0.247 58.526 58.200 0.131 0.000 0.949 58 S CB -0.380 62.881 63.200 0.101 0.000 0.761 58 S HN 0.134 nan 8.310 nan 0.000 0.536 59 N N 3.203 121.978 118.700 0.124 0.000 2.406 59 N HA 0.227 5.277 4.740 0.515 0.000 0.251 59 N C -1.679 173.637 175.510 -0.322 0.000 1.069 59 N CA -2.273 50.780 53.050 0.005 0.000 0.947 59 N CB 1.372 39.947 38.487 0.148 0.000 1.111 59 N HN 0.087 nan 8.380 nan 0.000 0.497 60 P HA -0.103 nan 4.420 nan 0.000 0.242 60 P C 0.931 177.552 177.300 -1.133 0.000 1.197 60 P CA 0.652 63.308 63.100 -0.740 0.000 0.765 60 P CB 0.473 31.876 31.700 -0.496 0.000 0.936 61 Q N 0.171 119.211 119.800 -1.267 0.000 2.124 61 Q HA -0.136 4.514 4.340 0.515 0.000 0.202 61 Q C 1.993 177.463 176.000 -0.882 0.000 0.977 61 Q CA 1.564 56.577 55.803 -1.316 0.000 0.850 61 Q CB -0.428 27.635 28.738 -1.124 0.000 0.901 61 Q HN 0.432 nan 8.270 nan 0.000 0.429 62 W N 0.266 121.014 121.300 -0.919 0.000 2.519 62 W HA -0.030 4.935 4.660 0.508 0.000 0.266 62 W C 0.835 177.149 176.519 -0.341 0.000 1.253 62 W CA 0.356 57.319 57.345 -0.636 0.000 1.274 62 W CB -0.832 28.276 29.460 -0.587 0.000 1.114 62 W HN 0.113 nan 8.180 nan 0.000 0.596 63 N N 2.177 120.266 118.700 -1.018 0.000 2.096 63 N HA -0.216 4.833 4.740 0.515 0.000 0.195 63 N C 0.783 176.122 175.510 -0.286 0.000 1.017 63 N CA 2.619 55.212 53.050 -0.761 0.000 0.870 63 N CB -0.697 37.410 38.487 -0.633 0.000 1.024 63 N HN 0.493 nan 8.380 nan 0.000 0.434 64 D N -1.403 118.872 120.400 -0.209 0.000 2.692 64 D HA 0.066 5.016 4.640 0.515 0.000 0.290 64 D C 0.830 177.077 176.300 -0.087 0.000 1.455 64 D CA -0.301 53.637 54.000 -0.103 0.000 0.796 64 D CB -0.856 39.886 40.800 -0.095 0.000 1.131 64 D HN 0.237 nan 8.370 nan 0.000 0.467 65 I N -0.116 120.382 120.570 -0.120 0.000 3.291 65 I HA -0.026 4.453 4.170 0.515 0.000 0.279 65 I C 1.649 177.708 176.117 -0.097 0.000 1.294 65 I CA 0.709 61.940 61.300 -0.116 0.000 1.428 65 I CB 0.239 38.142 38.000 -0.161 0.000 1.070 65 I HN -0.009 nan 8.210 nan 0.000 0.478 66 Q N -0.565 119.139 119.800 -0.160 0.000 2.396 66 Q HA 0.032 4.681 4.340 0.515 0.000 0.209 66 Q C 0.015 175.758 176.000 -0.428 0.000 0.906 66 Q CA 0.367 55.988 55.803 -0.303 0.000 0.927 66 Q CB 0.504 28.988 28.738 -0.423 0.000 1.069 66 Q HN 0.566 nan 8.270 nan 0.000 0.523 67 H N 0.731 119.811 119.070 0.015 0.000 2.551 67 H HA 0.259 5.125 4.556 0.517 0.000 0.238 67 H C -0.702 174.635 175.328 0.015 0.000 1.345 67 H CA -0.013 56.044 56.048 0.016 0.000 1.105 67 H CB 0.254 30.020 29.762 0.008 0.000 1.805 67 H HN 0.307 nan 8.280 nan 0.000 0.553 68 Q N -1.212 118.641 119.800 0.088 0.000 2.575 68 Q HA 0.392 5.041 4.340 0.515 0.000 0.290 68 Q C -1.196 174.847 176.000 0.072 0.000 0.963 68 Q CA -1.051 54.796 55.803 0.074 0.000 0.783 68 Q CB 1.112 29.883 28.738 0.055 0.000 1.467 68 Q HN -0.092 nan 8.270 nan 0.000 0.402 69 T N 1.759 116.365 114.554 0.086 0.000 2.723 69 T HA 0.418 5.077 4.350 0.515 0.000 0.297 69 T C 0.257 175.037 174.700 0.133 0.000 0.925 69 T CA -0.453 61.722 62.100 0.124 0.000 1.030 69 T CB 0.299 69.254 68.868 0.145 0.000 0.905 69 T HN 0.463 nan 8.240 nan 0.000 0.502 70 V N 2.581 122.558 119.914 0.105 0.000 3.109 70 V HA 0.790 5.219 4.120 0.515 0.000 0.317 70 V C -0.437 175.661 176.094 0.007 0.000 1.074 70 V CA -1.171 61.160 62.300 0.053 0.000 1.033 70 V CB 1.357 33.191 31.823 0.018 0.000 1.111 70 V HN 0.561 nan 8.190 nan 0.000 0.458 71 L N 2.732 123.894 121.223 -0.103 0.000 2.343 71 L HA 0.869 5.518 4.340 0.515 0.000 0.278 71 L C 0.048 176.747 176.870 -0.285 0.000 0.996 71 L CA -0.699 53.952 54.840 -0.316 0.000 0.831 71 L CB 0.645 42.507 42.059 -0.328 0.000 1.232 71 L HN 1.120 nan 8.230 nan 0.000 0.413 72 A N 6.777 129.434 122.820 -0.272 0.000 2.249 72 A HA 0.729 5.358 4.320 0.515 0.000 0.314 72 A C -0.530 176.810 177.584 -0.407 0.000 1.290 72 A CA -0.372 51.492 52.037 -0.288 0.000 0.893 72 A CB 0.055 18.998 19.000 -0.095 0.000 1.165 72 A HN 0.690 nan 8.150 nan 0.000 0.530 73 I N 2.728 122.951 120.570 -0.578 0.000 2.339 73 I HA 0.359 4.838 4.170 0.515 0.000 0.290 73 I C -1.166 174.501 176.117 -0.749 0.000 0.994 73 I CA -0.252 60.706 61.300 -0.569 0.000 1.191 73 I CB 1.201 38.851 38.000 -0.583 0.000 1.343 73 I HN 0.531 nan 8.210 nan 0.000 0.458 74 F N 4.235 124.051 119.950 -0.224 0.000 2.427 74 F HA 0.400 5.294 4.527 0.612 0.000 0.346 74 F C 0.460 176.173 175.800 -0.145 0.000 1.120 74 F CA -0.612 57.325 58.000 -0.105 0.000 1.033 74 F CB 0.828 39.844 39.000 0.027 0.000 1.126 74 F HN 0.359 nan 8.300 nan 0.000 0.462 75 H N 2.483 121.723 119.070 0.284 0.000 2.597 75 H HA 0.353 4.955 4.556 0.077 0.000 0.303 75 H C 0.494 175.991 175.328 0.281 0.000 1.057 75 H CA -0.502 55.698 56.048 0.253 0.000 1.261 75 H CB 1.270 31.149 29.762 0.194 0.000 1.397 75 H HN 0.857 nan 8.280 nan 0.000 0.461 76 G N 3.796 112.815 108.800 0.365 0.000 2.516 76 G HA2 0.181 4.450 3.960 0.515 0.000 0.276 76 G HA3 0.181 4.450 3.960 0.515 0.000 0.276 76 G C -2.164 172.962 174.900 0.378 0.000 1.390 76 G CA -0.990 44.300 45.100 0.317 0.000 1.050 76 G HN 0.361 nan 8.290 nan 0.000 0.519 77 P HA 0.175 nan 4.420 nan 0.000 0.272 77 P C -0.918 176.613 177.300 0.386 0.000 1.240 77 P CA 0.253 63.498 63.100 0.242 0.000 0.791 77 P CB 0.766 32.559 31.700 0.155 0.000 0.978 78 H N -1.511 117.747 119.070 0.313 0.000 3.112 78 H HA 0.528 5.395 4.556 0.518 0.000 0.347 78 H C -1.109 174.489 175.328 0.450 0.000 1.188 78 H CA -0.901 55.413 56.048 0.443 0.000 1.240 78 H CB 0.845 30.898 29.762 0.485 0.000 1.920 78 H HN 0.850 nan 8.280 nan 0.000 0.535 79 C N 1.080 120.664 119.300 0.473 0.000 3.285 79 C HA 0.559 5.328 4.460 0.515 0.000 0.325 79 C C -0.845 173.808 174.990 -0.562 0.000 1.304 79 C CA -1.075 57.919 59.018 -0.040 0.000 1.319 79 C CB 0.724 28.459 27.740 -0.007 0.000 1.640 79 C HN 0.891 nan 8.230 nan 0.000 0.477 80 Y N 2.276 121.756 120.300 -1.366 0.000 2.425 80 Y HA 0.626 5.484 4.550 0.512 0.000 0.331 80 Y C -0.002 175.573 175.900 -0.542 0.000 1.157 80 Y CA -0.596 56.709 58.100 -1.325 0.000 1.372 80 Y CB 0.442 38.256 38.460 -1.077 0.000 1.253 80 Y HN 0.618 nan 8.280 nan 0.000 0.536 81 I N 5.883 125.847 120.570 -1.010 0.000 2.355 81 I HA 0.140 4.619 4.170 0.515 0.000 0.288 81 I C -0.062 175.202 176.117 -1.421 0.000 0.999 81 I CA -0.479 60.318 61.300 -0.839 0.000 1.163 81 I CB 0.880 38.687 38.000 -0.321 0.000 1.316 81 I HN 0.559 nan 8.210 nan 0.000 0.454 82 S N 8.204 122.786 115.700 -1.864 0.000 2.499 82 S HA 0.441 5.220 4.470 0.515 0.000 0.279 82 S C -1.782 172.070 174.600 -1.247 0.000 1.219 82 S CA -1.215 56.045 58.200 -1.567 0.000 1.062 82 S CB 1.132 63.379 63.200 -1.589 0.000 0.978 82 S HN 0.345 nan 8.310 nan 0.000 0.489 83 P HA 0.025 nan 4.420 nan 0.000 0.244 83 P C 0.852 177.635 177.300 -0.863 0.000 1.211 83 P CA 0.364 62.946 63.100 -0.863 0.000 0.760 83 P CB -0.080 31.450 31.700 -0.284 0.000 0.961 84 S N -2.866 112.387 115.700 -0.746 0.000 2.548 84 S HA -0.005 4.775 4.470 0.515 0.000 0.215 84 S C 1.069 175.519 174.600 -0.250 0.000 0.976 84 S CA -0.316 57.646 58.200 -0.397 0.000 0.908 84 S CB -0.720 62.360 63.200 -0.201 0.000 0.781 84 S HN 0.089 nan 8.310 nan 0.000 0.519 85 W N 2.369 123.349 121.300 -0.534 0.000 3.256 85 W HA 0.373 5.340 4.660 0.512 0.000 0.269 85 W C -0.045 176.368 176.519 -0.176 0.000 1.310 85 W CA -1.125 56.048 57.345 -0.287 0.000 1.673 85 W CB -1.236 28.141 29.460 -0.140 0.000 1.115 85 W HN 0.466 nan 8.180 nan 0.000 0.686 86 Y N -2.635 117.725 120.300 0.100 0.000 2.655 86 Y HA 0.582 5.441 4.550 0.514 0.000 0.336 86 Y C -0.133 175.777 175.900 0.017 0.000 1.154 86 Y CA -2.506 55.619 58.100 0.041 0.000 1.055 86 Y CB 0.140 38.605 38.460 0.009 0.000 1.295 86 Y HN -0.360 nan 8.280 nan 0.000 0.465 87 E N 0.904 121.228 120.200 0.206 0.000 2.418 87 E HA 0.195 4.854 4.350 0.515 0.000 0.261 87 E C -0.468 176.210 176.600 0.129 0.000 1.070 87 E CA 0.260 56.730 56.400 0.116 0.000 0.931 87 E CB 0.431 30.182 29.700 0.086 0.000 0.954 87 E HN 0.642 nan 8.360 nan 0.000 0.439 88 T N 4.745 119.338 114.554 0.066 0.000 2.867 88 T HA -0.070 4.589 4.350 0.515 0.000 0.290 88 T C 0.432 175.183 174.700 0.085 0.000 1.025 88 T CA 0.599 62.734 62.100 0.059 0.000 1.146 88 T CB -0.037 68.852 68.868 0.035 0.000 1.024 88 T HN 0.602 nan 8.240 nan 0.000 0.519 89 N N 0.614 119.368 118.700 0.091 0.000 2.967 89 N HA -0.185 4.864 4.740 0.515 0.000 0.212 89 N C 1.135 176.711 175.510 0.110 0.000 0.884 89 N CA 1.436 54.538 53.050 0.086 0.000 1.030 89 N CB -0.976 37.548 38.487 0.061 0.000 1.018 89 N HN 0.735 nan 8.380 nan 0.000 0.596 90 Q N 0.563 120.460 119.800 0.161 0.000 2.230 90 Q HA 0.347 4.996 4.340 0.515 0.000 0.202 90 Q C 0.530 176.616 176.000 0.145 0.000 0.963 90 Q CA 1.564 57.454 55.803 0.145 0.000 0.866 90 Q CB 0.209 29.046 28.738 0.165 0.000 0.931 90 Q HN 0.580 nan 8.270 nan 0.000 0.452 91 A N -1.511 121.458 122.820 0.249 0.000 2.557 91 A HA 0.659 5.289 4.320 0.515 0.000 0.292 91 A C -1.411 176.306 177.584 0.221 0.000 1.139 91 A CA -0.258 51.938 52.037 0.265 0.000 0.665 91 A CB 0.848 19.996 19.000 0.246 0.000 1.285 91 A HN 0.299 nan 8.150 nan 0.000 0.433 92 V N -2.567 117.450 119.914 0.172 0.000 3.126 92 V HA 0.913 5.342 4.120 0.515 0.000 0.314 92 V C -3.083 173.053 176.094 0.070 0.000 1.138 92 V CA -2.476 59.887 62.300 0.105 0.000 1.034 92 V CB 1.496 33.371 31.823 0.088 0.000 1.075 92 V HN 0.667 nan 8.190 nan 0.000 0.442 93 P HA 0.514 nan 4.420 nan 0.000 0.276 93 P C -0.534 176.822 177.300 0.093 0.000 1.243 93 P CA 0.374 63.495 63.100 0.035 0.000 0.768 93 P CB 0.907 32.704 31.700 0.162 0.000 0.856 94 T N 1.801 116.347 114.554 -0.013 0.000 2.792 94 T HA 0.597 5.257 4.350 0.515 0.000 0.303 94 T C -1.928 172.859 174.700 0.145 0.000 1.310 94 T CA -0.534 61.659 62.100 0.155 0.000 1.007 94 T CB 0.464 69.409 68.868 0.129 0.000 1.335 94 T HN 0.119 nan 8.240 nan 0.000 0.504 95 W N 1.873 123.251 121.300 0.130 0.000 2.627 95 W HA 0.666 5.641 4.660 0.525 0.000 0.339 95 W C -0.052 176.607 176.519 0.234 0.000 1.058 95 W CA -0.403 57.059 57.345 0.195 0.000 1.223 95 W CB 1.227 30.835 29.460 0.246 0.000 1.389 95 W HN 0.487 nan 8.180 nan 0.000 0.541 96 N N 1.838 120.781 118.700 0.406 0.000 2.443 96 N HA 0.524 5.573 4.740 0.515 0.000 0.295 96 N C -1.240 174.567 175.510 0.495 0.000 1.076 96 N CA -0.417 52.826 53.050 0.321 0.000 0.919 96 N CB 1.362 39.954 38.487 0.175 0.000 1.176 96 N HN 0.404 nan 8.380 nan 0.000 0.487 97 Y N -2.067 118.385 120.300 0.252 0.000 2.702 97 Y HA 0.629 5.491 4.550 0.521 0.000 0.336 97 Y C -1.978 174.034 175.900 0.186 0.000 1.203 97 Y CA -1.135 57.128 58.100 0.271 0.000 1.072 97 Y CB 0.600 39.246 38.460 0.310 0.000 1.327 97 Y HN 0.122 nan 8.280 nan 0.000 0.456 98 V N 2.224 122.297 119.914 0.265 0.000 2.531 98 V HA 0.938 5.367 4.120 0.515 0.000 0.301 98 V C -0.417 175.885 176.094 0.346 0.000 1.034 98 V CA -0.032 62.367 62.300 0.165 0.000 0.865 98 V CB 1.007 32.907 31.823 0.129 0.000 0.995 98 V HN 1.213 nan 8.190 nan 0.000 0.424 99 A N 4.474 127.477 122.820 0.305 0.000 2.469 99 A HA 0.976 5.605 4.320 0.515 0.000 0.299 99 A C -1.325 176.366 177.584 0.177 0.000 1.098 99 A CA -0.639 51.559 52.037 0.269 0.000 0.737 99 A CB 2.241 21.432 19.000 0.319 0.000 1.312 99 A HN 0.653 nan 8.150 nan 0.000 0.414 100 V N 1.525 121.572 119.914 0.222 0.000 2.540 100 V HA 0.427 4.856 4.120 0.515 0.000 0.302 100 V C -0.684 175.636 176.094 0.377 0.000 1.035 100 V CA -0.443 61.980 62.300 0.206 0.000 0.873 100 V CB 1.565 33.461 31.823 0.122 0.000 0.992 100 V HN 0.927 nan 8.190 nan 0.000 0.428 101 H N 2.495 121.605 119.070 0.067 0.000 2.481 101 H HA 0.634 5.511 4.556 0.535 0.000 0.333 101 H C -1.091 174.212 175.328 -0.043 0.000 1.066 101 H CA -0.804 55.223 56.048 -0.036 0.000 1.209 101 H CB 2.317 32.033 29.762 -0.077 0.000 1.445 101 H HN 0.431 nan 8.280 nan 0.000 0.488 102 V N 4.800 124.726 119.914 0.019 0.000 2.417 102 V HA 0.171 4.600 4.120 0.515 0.000 0.291 102 V C -0.747 175.253 176.094 -0.157 0.000 1.024 102 V CA -0.808 61.522 62.300 0.050 0.000 0.861 102 V CB 0.637 32.586 31.823 0.209 0.000 0.985 102 V HN 0.617 nan 8.190 nan 0.000 0.436 103 Y N 2.561 122.930 120.300 0.115 0.000 2.361 103 Y HA 0.851 5.723 4.550 0.537 0.000 0.332 103 Y C 0.817 176.765 175.900 0.080 0.000 1.101 103 Y CA 0.054 58.205 58.100 0.085 0.000 1.137 103 Y CB 2.166 40.669 38.460 0.073 0.000 1.207 103 Y HN 0.856 nan 8.280 nan 0.000 0.463 104 G N 1.467 110.392 108.800 0.209 0.000 2.430 104 G HA2 0.267 4.536 3.960 0.515 0.000 0.300 104 G HA3 0.267 4.536 3.960 0.515 0.000 0.300 104 G C -2.057 172.910 174.900 0.111 0.000 1.330 104 G CA -1.346 43.840 45.100 0.144 0.000 0.813 104 G HN 0.665 nan 8.290 nan 0.000 0.487 105 N N -0.746 118.006 118.700 0.085 0.000 2.319 105 N HA 0.583 5.632 4.740 0.515 0.000 0.305 105 N C -1.013 174.531 175.510 0.056 0.000 1.103 105 N CA -0.607 52.483 53.050 0.065 0.000 0.815 105 N CB 3.057 41.581 38.487 0.062 0.000 1.288 105 N HN 0.320 nan 8.380 nan 0.000 0.493 106 V N 0.680 120.618 119.914 0.040 0.000 2.644 106 V HA 0.279 4.708 4.120 0.515 0.000 0.295 106 V C 0.139 176.257 176.094 0.039 0.000 1.053 106 V CA -0.325 62.013 62.300 0.064 0.000 0.987 106 V CB 1.273 33.118 31.823 0.036 0.000 1.006 106 V HN 0.731 nan 8.190 nan 0.000 0.472 107 E N 3.157 123.405 120.200 0.080 0.000 2.256 107 E HA 0.467 5.126 4.350 0.515 0.000 0.268 107 E C -1.371 175.292 176.600 0.105 0.000 0.877 107 E CA -0.697 55.736 56.400 0.055 0.000 0.757 107 E CB 2.264 31.980 29.700 0.027 0.000 1.183 107 E HN 0.508 nan 8.360 nan 0.000 0.418 108 L N 4.490 125.761 121.223 0.081 0.000 2.319 108 L HA 0.376 5.025 4.340 0.515 0.000 0.280 108 L C 0.011 176.915 176.870 0.057 0.000 1.099 108 L CA -0.245 54.647 54.840 0.086 0.000 0.828 108 L CB 0.294 42.375 42.059 0.036 0.000 1.150 108 L HN 0.412 nan 8.230 nan 0.000 0.442 109 I N 3.741 124.351 120.570 0.067 0.000 2.315 109 I HA 0.160 4.639 4.170 0.515 0.000 0.291 109 I C 0.604 176.730 176.117 0.015 0.000 1.006 109 I CA 0.184 61.515 61.300 0.050 0.000 1.265 109 I CB 1.035 39.084 38.000 0.081 0.000 1.387 109 I HN 0.699 nan 8.210 nan 0.000 0.475 110 N N 2.785 121.490 118.700 0.008 0.000 2.239 110 N HA 0.000 5.049 4.740 0.515 0.000 0.208 110 N C -0.211 175.296 175.510 -0.006 0.000 1.200 110 N CA -0.309 52.733 53.050 -0.012 0.000 0.895 110 N CB 0.598 39.076 38.487 -0.015 0.000 1.085 110 N HN 0.595 nan 8.380 nan 0.000 0.500 111 D N 1.539 121.944 120.400 0.007 0.000 2.417 111 D HA -0.049 4.900 4.640 0.515 0.000 0.250 111 D C 1.487 177.787 176.300 -0.001 0.000 1.166 111 D CA 0.046 54.050 54.000 0.006 0.000 0.881 111 D CB 0.847 41.655 40.800 0.015 0.000 1.164 111 D HN 0.194 nan 8.370 nan 0.000 0.467 112 Q N 2.792 122.588 119.800 -0.008 0.000 2.170 112 Q HA -0.114 4.535 4.340 0.515 0.000 0.203 112 Q C 1.816 177.809 176.000 -0.012 0.000 0.976 112 Q CA 1.184 56.977 55.803 -0.016 0.000 0.858 112 Q CB -0.285 28.442 28.738 -0.019 0.000 0.907 112 Q HN 0.582 nan 8.270 nan 0.000 0.433 113 G N 1.753 110.551 108.800 -0.002 0.000 2.459 113 G HA2 -0.293 3.977 3.960 0.515 0.000 0.217 113 G HA3 -0.293 3.977 3.960 0.515 0.000 0.217 113 G C 1.181 176.083 174.900 0.003 0.000 1.183 113 G CA 0.988 46.090 45.100 0.004 0.000 0.776 113 G HN 0.478 nan 8.290 nan 0.000 0.552 114 E N -0.294 119.909 120.200 0.005 0.000 2.106 114 E HA 0.039 4.698 4.350 0.515 0.000 0.192 114 E C 1.455 178.052 176.600 -0.005 0.000 0.984 114 E CA -0.025 56.378 56.400 0.006 0.000 0.806 114 E CB -0.006 29.717 29.700 0.039 0.000 0.750 114 E HN 0.241 nan 8.360 nan 0.000 0.458 118 S N 0.905 116.552 115.700 -0.089 0.000 2.382 118 S HA -0.101 4.678 4.470 0.515 0.000 0.228 118 S C 1.780 176.365 174.600 -0.024 0.000 1.027 118 S CA 1.371 59.498 58.200 -0.121 0.000 0.991 118 S CB -0.411 62.720 63.200 -0.116 0.000 0.823 118 S HN 0.326 nan 8.310 nan 0.000 0.469 119 L N 1.678 122.888 121.223 -0.020 0.000 2.083 119 L HA -0.064 4.585 4.340 0.515 0.000 0.209 119 L C 2.689 179.555 176.870 -0.006 0.000 1.083 119 L CA 1.813 56.647 54.840 -0.009 0.000 0.752 119 L CB -0.704 41.300 42.059 -0.092 0.000 0.899 119 L HN 0.363 nan 8.230 nan 0.000 0.433 120 H N -0.508 118.561 119.070 -0.001 0.000 2.353 120 H HA -0.055 4.810 4.556 0.515 0.000 0.300 120 H C 0.565 175.882 175.328 -0.018 0.000 1.090 120 H CA 1.017 57.058 56.048 -0.011 0.000 1.327 120 H CB -0.295 29.443 29.762 -0.039 0.000 1.383 120 H HN 0.351 nan 8.280 nan 0.000 0.508 124 E N 1.151 121.393 120.200 0.071 0.000 2.049 124 E HA -0.335 4.324 4.350 0.515 0.000 0.198 124 E C 2.031 178.608 176.600 -0.039 0.000 1.007 124 E CA 2.278 58.688 56.400 0.017 0.000 0.809 124 E CB -0.020 29.672 29.700 -0.012 0.000 0.749 124 E HN 0.500 nan 8.360 nan 0.000 0.450 125 K N -0.659 119.653 120.400 -0.147 0.000 2.097 125 K HA -0.171 4.459 4.320 0.515 0.000 0.206 125 K C 1.523 177.954 176.600 -0.282 0.000 1.049 125 K CA 1.534 57.644 56.287 -0.296 0.000 0.933 125 K CB -0.017 32.157 32.500 -0.542 0.000 0.717 125 K HN 0.258 nan 8.250 nan 0.000 0.442 126 Y N 0.458 120.790 120.300 0.053 0.000 2.481 126 Y HA 0.184 5.043 4.550 0.514 0.000 0.258 126 Y C 0.498 176.421 175.900 0.038 0.000 1.103 126 Y CA -0.737 57.390 58.100 0.045 0.000 1.287 126 Y CB 0.566 39.053 38.460 0.044 0.000 1.108 126 Y HN -0.102 nan 8.280 nan 0.000 0.529 127 E N 1.471 121.775 120.200 0.172 0.000 2.383 127 E HA 0.277 4.936 4.350 0.515 0.000 0.264 127 E C 0.089 176.742 176.600 0.089 0.000 1.050 127 E CA -0.149 56.326 56.400 0.126 0.000 0.896 127 E CB 1.120 30.908 29.700 0.146 0.000 0.982 127 E HN 0.222 nan 8.360 nan 0.000 0.424 128 A N 4.519 127.381 122.820 0.071 0.000 2.466 128 A HA 0.134 4.763 4.320 0.515 0.000 0.238 128 A C -1.145 176.466 177.584 0.046 0.000 1.074 128 A CA -0.793 51.275 52.037 0.052 0.000 0.774 128 A CB -0.261 18.764 19.000 0.041 0.000 1.015 128 A HN 0.426 nan 8.150 nan 0.000 0.498 129 P HA -0.122 nan 4.420 nan 0.000 0.220 129 P C 1.570 178.886 177.300 0.028 0.000 1.148 129 P CA 1.656 64.772 63.100 0.027 0.000 0.803 129 P CB -0.216 31.496 31.700 0.019 0.000 0.782 130 G N 0.141 108.959 108.800 0.030 0.000 2.503 130 G HA2 -0.243 4.026 3.960 0.515 0.000 0.221 130 G HA3 -0.243 4.026 3.960 0.515 0.000 0.221 130 G C 1.062 175.984 174.900 0.037 0.000 1.131 130 G CA 0.546 45.664 45.100 0.029 0.000 0.756 130 G HN 0.429 nan 8.290 nan 0.000 0.572 131 S N -0.841 114.890 115.700 0.051 0.000 2.589 131 S HA 0.356 5.136 4.470 0.515 0.000 0.265 131 S C 1.217 175.862 174.600 0.074 0.000 1.342 131 S CA -0.305 57.938 58.200 0.073 0.000 1.005 131 S CB 0.705 63.967 63.200 0.103 0.000 0.909 131 S HN 0.370 nan 8.310 nan 0.000 0.555 132 R N 0.433 120.990 120.500 0.096 0.000 2.535 132 R HA 0.125 4.774 4.340 0.515 0.000 0.323 132 R C -0.943 175.423 176.300 0.110 0.000 0.979 132 R CA -0.213 55.935 56.100 0.079 0.000 1.120 132 R CB 0.341 30.677 30.300 0.060 0.000 1.306 132 R HN 0.673 nan 8.270 nan 0.000 0.540 133 Y N 2.342 122.658 120.300 0.027 0.000 2.359 133 Y HA 0.142 5.001 4.550 0.515 0.000 0.334 133 Y C -0.037 175.889 175.900 0.042 0.000 1.058 133 Y CA 0.245 58.365 58.100 0.032 0.000 1.244 133 Y CB 0.488 38.969 38.460 0.036 0.000 1.187 133 Y HN -0.038 nan 8.280 nan 0.000 0.510 134 Q N 3.807 123.227 119.800 -0.634 0.000 2.712 134 Q HA 0.384 5.033 4.340 0.515 0.000 0.267 134 Q C -0.669 174.924 176.000 -0.678 0.000 1.062 134 Q CA -1.360 54.142 55.803 -0.502 0.000 0.888 134 Q CB 1.490 30.105 28.738 -0.205 0.000 1.374 134 Q HN 0.807 nan 8.270 nan 0.000 0.498 135 L N -1.155 119.919 121.223 -0.249 0.000 2.511 135 L HA 0.301 4.950 4.340 0.515 0.000 0.239 135 L C 0.301 177.113 176.870 -0.098 0.000 1.400 135 L CA 0.320 55.090 54.840 -0.116 0.000 1.226 135 L CB -0.093 42.037 42.059 0.119 0.000 1.475 135 L HN 0.190 nan 8.230 nan 0.000 0.428 136 S N 1.459 117.075 115.700 -0.139 0.000 2.460 136 S HA 0.322 5.101 4.470 0.515 0.000 0.211 136 S C -0.134 174.449 174.600 -0.030 0.000 1.312 136 S CA -0.616 57.544 58.200 -0.068 0.000 1.256 136 S CB -0.403 62.759 63.200 -0.063 0.000 1.086 136 S HN 0.745 nan 8.310 nan 0.000 0.507 137 E N 0.427 120.613 120.200 -0.023 0.000 2.446 137 E HA 0.408 5.067 4.350 0.515 0.000 0.276 137 E C 0.339 176.936 176.600 -0.006 0.000 0.969 137 E CA -0.959 55.440 56.400 -0.002 0.000 0.800 137 E CB 0.588 30.297 29.700 0.016 0.000 1.341 137 E HN 0.125 nan 8.360 nan 0.000 0.460 144 S N 0.460 116.150 115.700 -0.017 0.000 2.356 144 S HA -0.015 4.764 4.470 0.515 0.000 0.223 144 S C 1.209 175.800 174.600 -0.014 0.000 1.032 144 S CA 1.418 59.608 58.200 -0.016 0.000 1.005 144 S CB -0.422 62.773 63.200 -0.009 0.000 0.867 144 S HN 0.399 nan 8.310 nan 0.000 0.449 148 K N -0.164 120.219 120.400 -0.028 0.000 2.458 148 K HA 0.307 4.936 4.320 0.515 0.000 0.194 148 K C 1.058 177.660 176.600 0.003 0.000 1.024 148 K CA 0.640 56.919 56.287 -0.013 0.000 1.108 148 K CB 0.578 33.078 32.500 0.000 0.000 0.846 148 K HN 0.194 nan 8.250 nan 0.000 0.518 149 G N 0.963 109.762 108.800 -0.001 0.000 3.228 149 G HA2 0.185 4.454 3.960 0.515 0.000 0.245 149 G HA3 0.185 4.454 3.960 0.515 0.000 0.245 149 G C 0.266 175.187 174.900 0.035 0.000 1.051 149 G CA -0.238 44.879 45.100 0.029 0.000 0.809 149 G HN 0.241 nan 8.290 nan 0.000 0.531 150 I N -2.568 117.991 120.570 -0.018 0.000 2.892 150 I HA 0.827 5.306 4.170 0.515 0.000 0.306 150 I C -1.639 174.432 176.117 -0.075 0.000 1.078 150 I CA -1.483 59.806 61.300 -0.018 0.000 1.032 150 I CB 2.651 40.559 38.000 -0.153 0.000 1.229 150 I HN -0.135 nan 8.210 nan 0.000 0.435 151 Q N 4.058 123.826 119.800 -0.053 0.000 2.401 151 Q HA 0.669 5.318 4.340 0.515 0.000 0.260 151 Q C -0.996 175.059 176.000 0.091 0.000 1.034 151 Q CA -0.358 55.316 55.803 -0.216 0.000 0.737 151 Q CB 1.552 29.755 28.738 -0.892 0.000 1.227 151 Q HN 0.918 nan 8.270 nan 0.000 0.488 152 A N 3.733 126.592 122.820 0.065 0.000 2.386 152 A HA 0.694 5.323 4.320 0.515 0.000 0.248 152 A C -0.641 177.080 177.584 0.229 0.000 1.082 152 A CA -0.030 52.090 52.037 0.137 0.000 0.789 152 A CB -0.019 19.011 19.000 0.049 0.000 1.025 152 A HN 0.851 nan 8.150 nan 0.000 0.490 153 F N -0.903 119.080 119.950 0.057 0.000 2.779 153 F HA 0.772 5.600 4.527 0.502 0.000 0.316 153 F C -0.921 174.849 175.800 -0.051 0.000 1.164 153 F CA -1.104 56.909 58.000 0.022 0.000 0.924 153 F CB 1.560 40.611 39.000 0.084 0.000 1.348 153 F HN 0.615 nan 8.300 nan 0.000 0.467 154 K N 1.883 122.259 120.400 -0.039 0.000 2.468 154 K HA 0.647 5.276 4.320 0.515 0.000 0.252 154 K C -2.088 174.484 176.600 -0.046 0.000 0.932 154 K CA -0.638 55.428 56.287 -0.367 0.000 0.794 154 K CB 2.280 34.500 32.500 -0.467 0.000 1.241 154 K HN 0.858 nan 8.250 nan 0.000 0.428 155 I N 5.068 125.593 120.570 -0.074 0.000 2.312 155 I HA 0.218 4.697 4.170 0.515 0.000 0.290 155 I C -0.297 175.815 176.117 -0.008 0.000 1.008 155 I CA -0.984 60.343 61.300 0.046 0.000 1.226 155 I CB 1.150 39.220 38.000 0.116 0.000 1.371 155 I HN 0.513 nan 8.210 nan 0.000 0.468 156 I N 7.850 128.428 120.570 0.013 0.000 2.421 156 I HA 0.114 4.593 4.170 0.515 0.000 0.291 156 I C 0.459 176.612 176.117 0.059 0.000 1.089 156 I CA 0.275 61.587 61.300 0.020 0.000 1.354 156 I CB -0.009 38.005 38.000 0.023 0.000 1.413 156 I HN 0.338 nan 8.210 nan 0.000 0.513 157 I N 7.758 128.370 120.570 0.069 0.000 2.618 157 I HA 0.036 4.515 4.170 0.515 0.000 0.284 157 I C 1.142 177.323 176.117 0.108 0.000 1.146 157 I CA -0.001 61.363 61.300 0.106 0.000 1.425 157 I CB 0.481 38.554 38.000 0.122 0.000 1.383 157 I HN 0.602 nan 8.210 nan 0.000 0.562 158 K N 5.249 125.727 120.400 0.131 0.000 2.387 158 K HA 0.272 4.901 4.320 0.515 0.000 0.197 158 K C 0.422 177.091 176.600 0.116 0.000 1.127 158 K CA 0.337 56.691 56.287 0.111 0.000 0.950 158 K CB 0.568 33.131 32.500 0.104 0.000 1.017 158 K HN 0.564 nan 8.250 nan 0.000 0.519 159 R N 0.102 120.701 120.500 0.166 0.000 2.629 159 R HA 0.443 5.092 4.340 0.515 0.000 0.266 159 R C -1.653 174.785 176.300 0.230 0.000 1.051 159 R CA -0.385 55.812 56.100 0.163 0.000 0.895 159 R CB 1.277 31.646 30.300 0.116 0.000 1.246 159 R HN -0.087 nan 8.270 nan 0.000 0.459 160 I N 2.719 123.384 120.570 0.158 0.000 2.466 160 I HA 0.348 4.827 4.170 0.515 0.000 0.289 160 I C -0.760 175.420 176.117 0.105 0.000 1.026 160 I CA -0.733 60.645 61.300 0.129 0.000 1.078 160 I CB 2.269 40.277 38.000 0.014 0.000 1.249 160 I HN 0.575 nan 8.210 nan 0.000 0.429 161 E N 4.051 124.339 120.200 0.147 0.000 2.176 161 E HA 0.518 5.177 4.350 0.515 0.000 0.267 161 E C -0.197 176.413 176.600 0.017 0.000 0.893 161 E CA -0.619 55.830 56.400 0.081 0.000 0.761 161 E CB 2.429 32.205 29.700 0.127 0.000 1.133 161 E HN 0.749 nan 8.360 nan 0.000 0.409 162 G N 2.737 111.522 108.800 -0.025 0.000 2.400 162 G HA2 0.421 4.690 3.960 0.515 0.000 0.301 162 G HA3 0.421 4.690 3.960 0.515 0.000 0.301 162 G C -0.549 174.314 174.900 -0.062 0.000 1.154 162 G CA -0.525 44.553 45.100 -0.038 0.000 0.852 162 G HN 0.209 nan 8.290 nan 0.000 0.511 163 K N 0.275 120.642 120.400 -0.055 0.000 2.471 163 K HA 0.676 5.305 4.320 0.515 0.000 0.252 163 K C -0.989 175.528 176.600 -0.138 0.000 0.938 163 K CA -0.673 55.575 56.287 -0.065 0.000 0.796 163 K CB 2.474 34.978 32.500 0.007 0.000 1.161 163 K HN 0.665 nan 8.250 nan 0.000 0.425 164 A N 2.781 125.456 122.820 -0.242 0.000 2.427 164 A HA 0.561 5.190 4.320 0.515 0.000 0.298 164 A C -1.093 176.253 177.584 -0.397 0.000 1.036 164 A CA -0.740 51.095 52.037 -0.338 0.000 0.701 164 A CB 1.364 20.270 19.000 -0.156 0.000 1.250 164 A HN 0.481 nan 8.150 nan 0.000 0.412 165 K N 3.167 123.238 120.400 -0.548 0.000 2.559 165 K HA 0.537 5.166 4.320 0.515 0.000 0.249 165 K C -0.874 175.676 176.600 -0.085 0.000 0.958 165 K CA -0.241 55.901 56.287 -0.242 0.000 0.901 165 K CB 1.155 33.570 32.500 -0.142 0.000 1.124 165 K HN 0.722 nan 8.250 nan 0.000 0.437 166 L N 1.808 123.014 121.223 -0.029 0.000 3.259 166 L HA 0.004 4.654 4.340 0.515 0.000 0.292 166 L C 0.266 177.170 176.870 0.056 0.000 1.219 166 L CA -0.032 54.820 54.840 0.019 0.000 1.035 166 L CB 0.732 42.792 42.059 0.002 0.000 1.424 166 L HN 0.794 nan 8.230 nan 0.000 0.603 167 S N -0.774 114.970 115.700 0.073 0.000 3.706 167 S HA -0.285 4.494 4.470 0.515 0.000 0.363 167 S C 0.498 175.183 174.600 0.143 0.000 0.999 167 S CA 1.171 59.469 58.200 0.163 0.000 1.143 167 S CB -2.003 61.343 63.200 0.244 0.000 0.902 167 S HN 0.682 nan 8.310 nan 0.000 0.476 168 Q N 0.403 120.222 119.800 0.032 0.000 2.365 168 Q HA 0.228 4.878 4.340 0.515 0.000 0.203 168 Q C 1.214 177.184 176.000 -0.049 0.000 0.929 168 Q CA 0.295 56.100 55.803 0.002 0.000 0.948 168 Q CB -0.073 28.656 28.738 -0.014 0.000 1.043 168 Q HN 0.852 nan 8.270 nan 0.000 0.505 169 N N 0.020 118.642 118.700 -0.130 0.000 2.230 169 N HA 0.034 5.083 4.740 0.515 0.000 0.202 169 N C -0.599 174.706 175.510 -0.342 0.000 1.119 169 N CA 0.114 53.027 53.050 -0.228 0.000 0.851 169 N CB 0.525 38.856 38.487 -0.260 0.000 0.990 169 N HN 0.306 nan 8.380 nan 0.000 0.497 170 H N 0.710 119.729 119.070 -0.085 0.000 2.499 170 H HA 0.330 5.194 4.556 0.514 0.000 0.340 170 H C -1.903 173.369 175.328 -0.094 0.000 1.148 170 H CA -1.492 54.492 56.048 -0.107 0.000 1.215 170 H CB 1.075 30.740 29.762 -0.163 0.000 1.529 170 H HN 0.023 nan 8.280 nan 0.000 0.510 171 P HA 0.019 nan 4.420 nan 0.000 0.282 171 P C 0.504 177.716 177.300 -0.146 0.000 1.286 171 P CA -0.154 62.886 63.100 -0.100 0.000 0.777 171 P CB 0.501 32.098 31.700 -0.171 0.000 1.184 172 A N 0.711 123.393 122.820 -0.231 0.000 1.877 172 A HA -0.301 4.328 4.320 0.515 0.000 0.218 172 A C 2.230 179.740 177.584 -0.122 0.000 1.301 172 A CA 2.736 54.664 52.037 -0.182 0.000 0.699 172 A CB -2.518 16.368 19.000 -0.190 0.000 0.844 172 A HN 0.832 nan 8.150 nan 0.000 0.464 173 H N -1.200 117.878 119.070 0.015 0.000 2.321 173 H HA -0.179 4.686 4.556 0.515 0.000 0.295 173 H C 1.962 177.302 175.328 0.020 0.000 1.102 173 H CA 1.370 57.429 56.048 0.018 0.000 1.266 173 H CB -0.494 29.280 29.762 0.021 0.000 1.363 173 H HN 0.423 nan 8.280 nan 0.000 0.492 174 R N 1.055 121.732 120.500 0.296 0.000 2.105 174 R HA -0.101 4.548 4.340 0.515 0.000 0.239 174 R C 2.280 178.600 176.300 0.033 0.000 1.135 174 R CA 1.270 57.449 56.100 0.132 0.000 0.967 174 R CB -0.434 29.879 30.300 0.022 0.000 0.861 174 R HN 0.628 nan 8.270 nan 0.000 0.442 175 Q N 0.078 119.897 119.800 0.031 0.000 2.212 175 Q HA -0.056 4.593 4.340 0.515 0.000 0.199 175 Q C 1.867 177.892 176.000 0.041 0.000 0.950 175 Q CA 0.612 56.432 55.803 0.029 0.000 0.863 175 Q CB 0.148 28.902 28.738 0.027 0.000 0.944 175 Q HN 0.417 nan 8.270 nan 0.000 0.465 176 E N 0.777 121.007 120.200 0.049 0.000 2.107 176 E HA -0.131 4.528 4.350 0.515 0.000 0.191 176 E C 1.762 178.385 176.600 0.040 0.000 0.982 176 E CA 0.663 57.088 56.400 0.043 0.000 0.809 176 E CB 0.280 30.012 29.700 0.054 0.000 0.756 176 E HN 0.189 nan 8.360 nan 0.000 0.459 177 R N -0.185 120.355 120.500 0.066 0.000 2.210 177 R HA 0.099 4.748 4.340 0.515 0.000 0.203 177 R C 2.297 178.617 176.300 0.034 0.000 1.010 177 R CA 0.377 56.506 56.100 0.048 0.000 1.008 177 R CB 0.082 30.431 30.300 0.083 0.000 0.923 177 R HN 0.237 nan 8.270 nan 0.000 0.469 178 I N 0.790 121.418 120.570 0.095 0.000 2.315 178 I HA -0.251 4.229 4.170 0.515 0.000 0.248 178 I C 2.117 178.240 176.117 0.008 0.000 1.117 178 I CA 1.319 62.702 61.300 0.139 0.000 1.404 178 I CB -0.107 38.020 38.000 0.212 0.000 1.071 178 I HN 0.121 nan 8.210 nan 0.000 0.419 179 I N 1.335 121.908 120.570 0.004 0.000 2.142 179 I HA -0.338 4.141 4.170 0.515 0.000 0.240 179 I C 2.670 178.744 176.117 -0.072 0.000 1.078 179 I CA 1.691 62.979 61.300 -0.020 0.000 1.343 179 I CB -0.381 37.618 38.000 -0.002 0.000 1.046 179 I HN 0.265 nan 8.210 nan 0.000 0.405 180 K N 0.640 120.991 120.400 -0.082 0.000 2.026 180 K HA -0.276 4.354 4.320 0.515 0.000 0.208 180 K C 2.162 178.648 176.600 -0.191 0.000 1.048 180 K CA 1.544 57.766 56.287 -0.108 0.000 0.929 180 K CB -0.470 31.980 32.500 -0.082 0.000 0.713 180 K HN 0.082 nan 8.250 nan 0.000 0.439 181 Q N 1.355 120.970 119.800 -0.307 0.000 2.045 181 Q HA -0.089 4.560 4.340 0.515 0.000 0.206 181 Q C 2.116 177.822 176.000 -0.491 0.000 0.991 181 Q CA 1.896 57.364 55.803 -0.557 0.000 0.851 181 Q CB -0.390 27.697 28.738 -1.086 0.000 0.911 181 Q HN 0.474 nan 8.270 nan 0.000 0.418 182 L N 0.542 121.535 121.223 -0.384 0.000 2.042 182 L HA -0.227 4.422 4.340 0.515 0.000 0.210 182 L C 2.421 179.228 176.870 -0.105 0.000 1.076 182 L CA 2.052 56.782 54.840 -0.184 0.000 0.749 182 L CB -0.812 41.216 42.059 -0.052 0.000 0.893 182 L HN 0.497 nan 8.230 nan 0.000 0.432 183 E N -0.454 119.686 120.200 -0.100 0.000 2.358 183 E HA -0.084 4.575 4.350 0.515 0.000 0.195 183 E C 0.820 177.372 176.600 -0.080 0.000 1.010 183 E CA 0.021 56.382 56.400 -0.066 0.000 0.856 183 E CB 0.029 29.701 29.700 -0.048 0.000 0.795 183 E HN 0.561 nan 8.360 nan 0.000 0.504 187 F N 0.266 120.213 119.950 -0.004 0.000 2.547 187 F HA 0.346 5.184 4.527 0.518 0.000 0.316 187 F C 1.992 177.793 175.800 0.002 0.000 1.121 187 F CA -0.812 57.190 58.000 0.003 0.000 0.911 187 F CB 2.771 41.778 39.000 0.012 0.000 1.179 187 F HN -0.171 nan 8.300 nan 0.000 0.443 188 E N 1.717 122.046 120.200 0.215 0.000 2.086 188 E HA -0.268 4.391 4.350 0.515 0.000 0.200 188 E C 1.574 178.234 176.600 0.099 0.000 1.012 188 E CA 1.855 58.326 56.400 0.119 0.000 0.812 188 E CB 0.091 29.850 29.700 0.099 0.000 0.743 188 E HN 0.589 nan 8.360 nan 0.000 0.453 189 N N 0.121 118.874 118.700 0.089 0.000 2.120 189 N HA -0.155 4.894 4.740 0.515 0.000 0.188 189 N C 1.698 177.249 175.510 0.068 0.000 1.024 189 N CA 1.192 54.260 53.050 0.029 0.000 0.852 189 N CB -0.099 38.334 38.487 -0.089 0.000 1.003 189 N HN 0.181 nan 8.380 nan 0.000 0.424 190 E N 1.117 121.379 120.200 0.104 0.000 2.072 190 E HA -0.050 4.609 4.350 0.515 0.000 0.191 190 E C 1.884 178.527 176.600 0.072 0.000 0.985 190 E CA 1.030 57.490 56.400 0.100 0.000 0.801 190 E CB 0.014 29.791 29.700 0.129 0.000 0.750 190 E HN 0.333 nan 8.360 nan 0.000 0.452 191 K N 0.180 120.620 120.400 0.066 0.000 2.097 191 K HA -0.061 4.568 4.320 0.515 0.000 0.206 191 K C 2.223 178.852 176.600 0.048 0.000 1.049 191 K CA 1.015 57.327 56.287 0.042 0.000 0.933 191 K CB -0.098 32.422 32.500 0.034 0.000 0.717 191 K HN -0.005 nan 8.250 nan 0.000 0.442 192 R N 0.637 121.175 120.500 0.062 0.000 2.073 192 R HA -0.064 4.585 4.340 0.515 0.000 0.234 192 R C 2.303 178.646 176.300 0.072 0.000 1.134 192 R CA 1.138 57.279 56.100 0.067 0.000 0.952 192 R CB -0.317 30.030 30.300 0.078 0.000 0.850 192 R HN 0.105 nan 8.270 nan 0.000 0.433 193 I N 0.985 121.606 120.570 0.084 0.000 2.194 193 I HA -0.259 4.220 4.170 0.515 0.000 0.246 193 I C 2.464 178.621 176.117 0.067 0.000 1.093 193 I CA 1.470 62.823 61.300 0.090 0.000 1.355 193 I CB -1.336 36.730 38.000 0.111 0.000 1.046 193 I HN 0.195 nan 8.210 nan 0.000 0.413 194 A N -0.118 122.734 122.820 0.053 0.000 1.972 194 A HA -0.166 4.463 4.320 0.515 0.000 0.219 194 A C 2.579 180.181 177.584 0.029 0.000 1.169 194 A CA 2.012 54.070 52.037 0.034 0.000 0.635 194 A CB -0.559 18.450 19.000 0.015 0.000 0.810 194 A HN 0.431 nan 8.150 nan 0.000 0.446 195 S N -0.423 115.297 115.700 0.033 0.000 2.345 195 S HA 0.099 4.878 4.470 0.515 0.000 0.219 195 S C 1.056 175.674 174.600 0.030 0.000 1.031 195 S CA 0.258 58.475 58.200 0.028 0.000 0.984 195 S CB -0.451 62.768 63.200 0.032 0.000 0.874 195 S HN 0.494 nan 8.310 nan 0.000 0.451 198 K N 0.000 120.409 120.400 0.015 0.000 2.780 198 K HA 0.000 4.629 4.320 0.515 0.000 0.191 198 K CA 0.000 56.292 56.287 0.009 0.000 0.838 198 K CB 0.000 32.506 32.500 0.010 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543