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 1xe7_1_A DATA FIRST_RESID 9 DATA SEQUENCE ANAAIEPASF VKVPMPEPPS SLQQLINDWQ LIKHREGGYF KETDRSPYTM DATA SEQUENCE EVEKPVXXXX XXXXMVTRNQ STLIYYLLTP DSPIGKFHKN INRIIHILQR DATA SEQUENCE GKGQYVLVYP DGQVKSFKVG FDYKNGEVSQ WVVPGGVFKA SFLLPNEEFD DATA SEQUENCE NGFLISEVVV PGFDFEDHTF LKGEDELKHL VGPEKAAELA FLAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.642 177.584 0.097 0.000 1.274 9 A CA 0.000 52.068 52.037 0.052 0.000 0.836 9 A CB 0.000 19.027 19.000 0.044 0.000 0.831 10 N N 0.467 119.221 118.700 0.091 0.000 2.329 10 N HA 0.456 5.196 4.740 -0.000 0.000 0.237 10 N C 0.100 175.664 175.510 0.091 0.000 1.258 10 N CA 1.521 54.636 53.050 0.109 0.000 0.866 10 N CB 0.719 39.257 38.487 0.085 0.000 1.102 10 N HN 1.218 nan 8.380 nan 0.000 0.440 11 A N 0.308 123.184 122.820 0.093 0.000 2.449 11 A HA 0.780 5.100 4.320 -0.000 0.000 0.302 11 A C -0.662 176.967 177.584 0.076 0.000 1.048 11 A CA -0.786 51.289 52.037 0.064 0.000 0.708 11 A CB 1.088 20.107 19.000 0.033 0.000 1.274 11 A HN 0.717 nan 8.150 nan 0.000 0.410 12 A N 1.558 124.417 122.820 0.066 0.000 2.425 12 A HA 0.570 4.890 4.320 -0.000 0.000 0.249 12 A C -0.056 177.597 177.584 0.115 0.000 1.084 12 A CA -0.119 51.962 52.037 0.074 0.000 0.781 12 A CB -0.215 18.813 19.000 0.047 0.000 1.019 12 A HN 0.747 nan 8.150 nan 0.000 0.490 13 I N 2.248 122.896 120.570 0.130 0.000 2.269 13 I HA 0.149 4.319 4.170 -0.000 0.000 0.293 13 I C -0.139 176.016 176.117 0.064 0.000 1.106 13 I CA 0.449 61.863 61.300 0.190 0.000 1.248 13 I CB 0.094 38.212 38.000 0.196 0.000 1.444 13 I HN 0.693 nan 8.210 nan 0.000 0.497 14 E N 6.777 127.020 120.200 0.072 0.000 3.303 14 E HA 0.283 4.633 4.350 -0.000 0.000 0.215 14 E C -2.379 174.177 176.600 -0.073 0.000 1.181 14 E CA -1.760 54.617 56.400 -0.039 0.000 0.998 14 E CB 0.554 30.246 29.700 -0.013 0.000 1.312 14 E HN 0.344 nan 8.360 nan 0.000 0.412 15 P HA -0.059 nan 4.420 nan 0.000 0.262 15 P C -0.266 176.905 177.300 -0.215 0.000 1.182 15 P CA 0.211 63.109 63.100 -0.338 0.000 0.761 15 P CB 0.650 31.868 31.700 -0.803 0.000 0.795 16 A N 2.792 125.530 122.820 -0.135 0.000 2.310 16 A HA 0.259 4.579 4.320 -0.000 0.000 0.260 16 A C 1.830 179.244 177.584 -0.283 0.000 1.112 16 A CA 0.421 52.297 52.037 -0.268 0.000 0.804 16 A CB -0.359 18.354 19.000 -0.478 0.000 1.081 16 A HN 0.613 nan 8.150 nan 0.000 0.499 17 S N 0.186 115.687 115.700 -0.331 0.000 2.359 17 S HA -0.281 4.189 4.470 -0.000 0.000 0.223 17 S C 1.521 176.076 174.600 -0.075 0.000 1.039 17 S CA 2.064 60.141 58.200 -0.205 0.000 1.042 17 S CB -1.222 61.867 63.200 -0.185 0.000 0.915 17 S HN 1.111 nan 8.310 nan 0.000 0.439 18 F N 0.646 120.577 119.950 -0.031 0.000 2.771 18 F HA 0.350 4.877 4.527 -0.000 0.000 0.299 18 F C 1.582 177.378 175.800 -0.006 0.000 1.177 18 F CA -0.223 57.768 58.000 -0.015 0.000 1.450 18 F CB -0.266 38.732 39.000 -0.004 0.000 1.114 18 F HN 0.044 nan 8.300 nan 0.000 0.587 19 V N 1.066 121.202 119.914 0.371 0.000 2.575 19 V HA -0.112 4.008 4.120 -0.000 0.000 0.242 19 V C 2.246 178.379 176.094 0.065 0.000 1.045 19 V CA 1.299 63.742 62.300 0.238 0.000 1.065 19 V CB -0.256 31.668 31.823 0.168 0.000 0.717 19 V HN 0.240 nan 8.190 nan 0.000 0.467 20 K N 0.106 120.473 120.400 -0.055 0.000 2.148 20 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 20 K C 0.338 176.927 176.600 -0.018 0.000 1.050 20 K CA 0.917 57.138 56.287 -0.110 0.000 0.942 20 K CB 0.121 32.511 32.500 -0.183 0.000 0.724 20 K HN 0.300 nan 8.250 nan 0.000 0.446 21 V N 2.992 122.919 119.914 0.022 0.000 2.380 21 V HA 0.192 4.312 4.120 -0.000 0.000 0.268 21 V C -2.591 173.552 176.094 0.082 0.000 1.008 21 V CA -1.935 60.388 62.300 0.039 0.000 0.823 21 V CB 0.920 32.755 31.823 0.020 0.000 1.053 21 V HN -0.014 nan 8.190 nan 0.000 0.446 22 P HA 0.090 nan 4.420 nan 0.000 0.265 22 P C 0.082 177.415 177.300 0.056 0.000 1.187 22 P CA 0.474 63.617 63.100 0.071 0.000 0.766 22 P CB 0.456 32.186 31.700 0.050 0.000 0.820 23 M N 5.678 125.302 119.600 0.040 0.000 2.255 23 M HA 0.179 4.659 4.480 -0.000 0.000 0.336 23 M C -1.013 175.295 176.300 0.012 0.000 1.135 23 M CA -1.596 53.721 55.300 0.028 0.000 1.145 23 M CB 0.763 33.371 32.600 0.013 0.000 1.473 23 M HN 0.306 nan 8.290 nan 0.000 0.462 24 P HA -0.085 nan 4.420 nan 0.000 0.218 24 P C -0.306 176.998 177.300 0.008 0.000 1.149 24 P CA 1.569 64.677 63.100 0.012 0.000 0.817 24 P CB 0.350 32.056 31.700 0.010 0.000 0.785 25 E N -0.374 119.821 120.200 -0.008 0.000 2.367 25 E HA 0.413 4.763 4.350 -0.000 0.000 0.273 25 E C -2.604 173.963 176.600 -0.054 0.000 0.903 25 E CA -2.209 54.178 56.400 -0.022 0.000 0.764 25 E CB 2.389 32.074 29.700 -0.026 0.000 1.252 25 E HN 0.107 nan 8.360 nan 0.000 0.446 26 P HA 0.443 nan 4.420 nan 0.000 0.283 26 P C -2.603 174.613 177.300 -0.140 0.000 1.278 26 P CA -1.868 61.149 63.100 -0.137 0.000 0.834 26 P CB -0.021 31.572 31.700 -0.178 0.000 1.150 27 P HA -0.015 nan 4.420 nan 0.000 0.267 27 P C 1.305 178.509 177.300 -0.161 0.000 1.200 27 P CA 0.285 63.296 63.100 -0.148 0.000 0.772 27 P CB 0.121 31.718 31.700 -0.172 0.000 0.855 28 S N 0.919 116.542 115.700 -0.128 0.000 2.400 28 S HA -0.209 4.261 4.470 -0.000 0.000 0.232 28 S C 1.859 176.365 174.600 -0.158 0.000 1.025 28 S CA 1.602 59.726 58.200 -0.126 0.000 0.993 28 S CB -1.432 61.712 63.200 -0.092 0.000 0.808 28 S HN 0.566 nan 8.310 nan 0.000 0.478 29 S N 2.798 118.393 115.700 -0.175 0.000 2.368 29 S HA 0.004 4.474 4.470 -0.000 0.000 0.225 29 S C 1.904 176.338 174.600 -0.276 0.000 1.030 29 S CA 1.245 59.323 58.200 -0.204 0.000 0.999 29 S CB -0.945 62.132 63.200 -0.205 0.000 0.844 29 S HN 0.566 nan 8.310 nan 0.000 0.459 30 L N 0.563 121.591 121.223 -0.324 0.000 2.109 30 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 30 L C 3.081 179.739 176.870 -0.353 0.000 1.086 30 L CA 1.287 55.896 54.840 -0.385 0.000 0.760 30 L CB -0.646 41.166 42.059 -0.411 0.000 0.910 30 L HN 0.353 nan 8.230 nan 0.000 0.437 31 Q N 0.573 120.203 119.800 -0.283 0.000 2.124 31 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 31 Q C 2.134 178.001 176.000 -0.221 0.000 0.977 31 Q CA 1.753 57.408 55.803 -0.247 0.000 0.850 31 Q CB -0.120 28.517 28.738 -0.169 0.000 0.901 31 Q HN 0.312 nan 8.270 nan 0.000 0.429 32 Q N -0.497 119.179 119.800 -0.207 0.000 2.084 32 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 32 Q C 1.824 177.674 176.000 -0.250 0.000 0.978 32 Q CA 1.512 57.204 55.803 -0.185 0.000 0.844 32 Q CB -0.503 28.138 28.738 -0.161 0.000 0.898 32 Q HN 0.475 nan 8.270 nan 0.000 0.426 33 L N -0.202 120.808 121.223 -0.354 0.000 2.046 33 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 33 L C 2.005 178.604 176.870 -0.451 0.000 1.077 33 L CA 1.682 56.184 54.840 -0.563 0.000 0.747 33 L CB -0.522 41.163 42.059 -0.623 0.000 0.896 33 L HN 0.380 nan 8.230 nan 0.000 0.432 34 I N -0.104 120.262 120.570 -0.339 0.000 2.163 34 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 34 I C 2.102 178.161 176.117 -0.096 0.000 1.085 34 I CA 1.307 62.467 61.300 -0.234 0.000 1.347 34 I CB -0.534 37.237 38.000 -0.381 0.000 1.044 34 I HN 0.401 nan 8.210 nan 0.000 0.408 35 N N 0.767 119.402 118.700 -0.108 0.000 2.106 35 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 35 N C 1.463 176.974 175.510 0.002 0.000 1.029 35 N CA 1.389 54.414 53.050 -0.043 0.000 0.848 35 N CB -0.503 37.951 38.487 -0.054 0.000 1.007 35 N HN 0.310 nan 8.380 nan 0.000 0.423 36 D N -0.337 120.053 120.400 -0.016 0.000 2.117 36 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 36 D C 1.382 177.838 176.300 0.260 0.000 0.987 36 D CA 0.756 54.803 54.000 0.077 0.000 0.829 36 D CB -0.244 40.577 40.800 0.034 0.000 0.961 36 D HN 0.362 nan 8.370 nan 0.000 0.460 37 W N 0.864 122.128 121.300 -0.059 0.000 3.256 37 W HA 0.181 4.841 4.660 -0.000 0.000 0.269 37 W C 0.445 176.939 176.519 -0.041 0.000 1.310 37 W CA -0.176 57.137 57.345 -0.054 0.000 1.673 37 W CB -0.683 28.714 29.460 -0.105 0.000 1.115 37 W HN 0.097 nan 8.180 nan 0.000 0.686 38 Q N -0.091 119.809 119.800 0.166 0.000 2.463 38 Q HA -0.213 4.127 4.340 -0.000 0.000 0.299 38 Q C -0.163 175.877 176.000 0.067 0.000 1.353 38 Q CA 0.248 56.100 55.803 0.082 0.000 0.828 38 Q CB -2.065 26.701 28.738 0.047 0.000 1.157 38 Q HN 0.217 nan 8.270 nan 0.000 0.436 39 L N 1.124 122.411 121.223 0.106 0.000 2.417 39 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 39 L C 0.852 177.797 176.870 0.124 0.000 1.158 39 L CA -0.251 54.655 54.840 0.110 0.000 0.819 39 L CB 0.333 42.507 42.059 0.192 0.000 1.112 39 L HN 0.270 nan 8.230 nan 0.000 0.458 40 I N -1.262 119.320 120.570 0.020 0.000 2.846 40 I HA 0.457 4.627 4.170 -0.000 0.000 0.307 40 I C -0.540 175.647 176.117 0.117 0.000 1.053 40 I CA -1.181 60.143 61.300 0.039 0.000 1.050 40 I CB 1.753 39.696 38.000 -0.095 0.000 1.239 40 I HN 0.468 nan 8.210 nan 0.000 0.439 41 K N 3.588 123.994 120.400 0.010 0.000 2.416 41 K HA 0.130 4.450 4.320 -0.000 0.000 0.283 41 K C -0.243 176.453 176.600 0.160 0.000 1.037 41 K CA -0.264 55.962 56.287 -0.100 0.000 0.995 41 K CB 0.156 32.527 32.500 -0.214 0.000 0.938 41 K HN 0.512 nan 8.250 nan 0.000 0.475 42 H N 3.206 122.375 119.070 0.165 0.000 2.551 42 H HA 0.098 4.654 4.556 -0.000 0.000 0.358 42 H C 0.783 176.081 175.328 -0.049 0.000 1.151 42 H CA 0.362 56.443 56.048 0.055 0.000 1.374 42 H CB 0.859 30.575 29.762 -0.076 0.000 1.473 42 H HN 0.546 nan 8.280 nan 0.000 0.574 43 R N 1.917 122.250 120.500 -0.277 0.000 2.152 43 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 43 R C 0.931 177.345 176.300 0.189 0.000 1.117 43 R CA 1.393 57.435 56.100 -0.097 0.000 0.981 43 R CB 0.197 30.330 30.300 -0.278 0.000 0.870 43 R HN 0.534 nan 8.270 nan 0.000 0.451 44 E N -0.408 120.056 120.200 0.441 0.000 2.479 44 E HA 0.173 4.523 4.350 -0.000 0.000 0.193 44 E C 0.103 176.784 176.600 0.135 0.000 1.049 44 E CA 0.421 56.978 56.400 0.262 0.000 0.870 44 E CB 1.011 30.745 29.700 0.058 0.000 0.944 44 E HN 0.434 nan 8.360 nan 0.000 0.492 45 G N -1.249 107.654 108.800 0.172 0.000 2.587 45 G HA2 0.387 4.347 3.960 -0.000 0.000 0.686 45 G HA3 0.387 4.347 3.960 -0.000 0.000 0.686 45 G C 0.212 175.199 174.900 0.145 0.000 1.236 45 G CA -0.553 44.606 45.100 0.098 0.000 0.820 45 G HN 0.737 nan 8.290 nan 0.000 0.645 46 G N -0.812 107.995 108.800 0.012 0.000 2.757 46 G HA2 0.322 4.282 3.960 -0.000 0.000 0.638 46 G HA3 0.322 4.282 3.960 -0.000 0.000 0.638 46 G C -0.592 174.301 174.900 -0.011 0.000 1.344 46 G CA 0.209 45.290 45.100 -0.031 0.000 0.855 46 G HN 1.867 nan 8.290 nan 0.000 0.537 47 Y N -0.582 119.764 120.300 0.077 0.000 2.446 47 Y HA 0.799 5.349 4.550 -0.000 0.000 0.338 47 Y C 0.658 176.814 175.900 0.425 0.000 1.055 47 Y CA -0.178 58.059 58.100 0.229 0.000 1.101 47 Y CB 1.920 40.436 38.460 0.093 0.000 1.221 47 Y HN 0.978 nan 8.280 nan 0.000 0.460 48 F N -0.365 119.809 119.950 0.374 0.000 2.779 48 F HA 0.809 5.336 4.527 -0.000 0.000 0.316 48 F C -1.931 174.027 175.800 0.263 0.000 1.164 48 F CA -1.235 56.987 58.000 0.370 0.000 0.924 48 F CB 2.167 41.418 39.000 0.418 0.000 1.348 48 F HN 0.362 nan 8.300 nan 0.000 0.467 49 K N 1.651 121.998 120.400 -0.089 0.000 2.570 49 K HA 0.191 4.511 4.320 -0.000 0.000 0.256 49 K C -1.992 174.621 176.600 0.023 0.000 0.939 49 K CA -0.540 55.584 56.287 -0.271 0.000 0.833 49 K CB 2.168 34.634 32.500 -0.057 0.000 1.318 49 K HN 0.909 nan 8.250 nan 0.000 0.433 50 E N 2.463 122.655 120.200 -0.014 0.000 2.180 50 E HA 0.074 4.424 4.350 -0.000 0.000 0.283 50 E C 0.164 176.757 176.600 -0.012 0.000 1.061 50 E CA -0.074 56.356 56.400 0.051 0.000 0.861 50 E CB 0.809 30.556 29.700 0.079 0.000 1.056 50 E HN 0.673 nan 8.360 nan 0.000 0.407 51 T N 0.363 114.889 114.554 -0.047 0.000 3.022 51 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 51 T C 0.120 174.773 174.700 -0.079 0.000 1.060 51 T CA -0.166 61.882 62.100 -0.087 0.000 1.013 51 T CB 0.216 68.976 68.868 -0.180 0.000 0.982 51 T HN 0.445 nan 8.240 nan 0.000 0.508 52 D N -0.007 120.358 120.400 -0.057 0.000 2.803 52 D HA 0.504 5.144 4.640 -0.000 0.000 0.218 52 D C -1.371 174.926 176.300 -0.005 0.000 1.245 52 D CA -0.666 53.311 54.000 -0.038 0.000 0.821 52 D CB 1.778 42.545 40.800 -0.056 0.000 1.626 52 D HN 0.157 nan 8.370 nan 0.000 0.487 53 R N 2.967 123.473 120.500 0.009 0.000 2.531 53 R HA 0.407 4.747 4.340 -0.000 0.000 0.293 53 R C -1.165 175.154 176.300 0.031 0.000 1.124 53 R CA -0.624 55.495 56.100 0.032 0.000 0.945 53 R CB 1.478 31.803 30.300 0.042 0.000 1.195 53 R HN 0.415 nan 8.270 nan 0.000 0.433 54 S N 3.983 119.713 115.700 0.050 0.000 2.558 54 S HA 0.061 4.531 4.470 -0.000 0.000 0.291 54 S C -1.596 173.034 174.600 0.051 0.000 1.306 54 S CA -0.812 57.437 58.200 0.082 0.000 1.056 54 S CB 0.794 64.071 63.200 0.128 0.000 0.836 54 S HN 0.541 nan 8.310 nan 0.000 0.504 55 P HA 0.112 nan 4.420 nan 0.000 0.231 55 P C -0.782 176.378 177.300 -0.233 0.000 1.168 55 P CA 0.625 63.634 63.100 -0.151 0.000 0.779 55 P CB 0.060 31.600 31.700 -0.267 0.000 0.844 56 Y N 0.239 120.537 120.300 -0.004 0.000 2.310 56 Y HA 0.380 4.930 4.550 -0.000 0.000 0.326 56 Y C 1.529 177.427 175.900 -0.002 0.000 1.151 56 Y CA -0.275 57.823 58.100 -0.004 0.000 1.195 56 Y CB 0.548 39.004 38.460 -0.006 0.000 1.210 56 Y HN -0.199 nan 8.280 nan 0.000 0.483 57 T N 1.174 115.811 114.554 0.139 0.000 2.940 57 T HA 0.840 5.190 4.350 -0.000 0.000 0.288 57 T C -0.529 174.215 174.700 0.073 0.000 1.045 57 T CA -1.072 61.075 62.100 0.079 0.000 1.018 57 T CB 1.681 70.573 68.868 0.040 0.000 1.151 57 T HN 0.667 nan 8.240 nan 0.000 0.529 58 M N -0.351 119.275 119.600 0.043 0.000 2.470 58 M HA 0.638 5.118 4.480 -0.000 0.000 0.285 58 M C -1.652 174.657 176.300 0.015 0.000 1.213 58 M CA -0.837 54.480 55.300 0.028 0.000 0.901 58 M CB 2.510 35.123 32.600 0.022 0.000 1.718 58 M HN 0.576 nan 8.290 nan 0.000 0.469 59 E N 2.159 122.365 120.200 0.010 0.000 2.191 59 E HA 0.636 4.986 4.350 -0.000 0.000 0.278 59 E C -0.873 175.726 176.600 -0.002 0.000 0.972 59 E CA -0.967 55.435 56.400 0.003 0.000 0.804 59 E CB 2.816 32.517 29.700 0.003 0.000 1.110 59 E HN 0.621 nan 8.360 nan 0.000 0.394 60 V N -0.332 119.578 119.914 -0.007 0.000 2.925 60 V HA 0.426 4.546 4.120 -0.000 0.000 0.311 60 V C -0.418 175.667 176.094 -0.014 0.000 1.104 60 V CA -1.095 61.198 62.300 -0.011 0.000 0.954 60 V CB 1.906 33.721 31.823 -0.014 0.000 1.022 60 V HN 0.718 nan 8.190 nan 0.000 0.427 61 E N 2.675 122.866 120.200 -0.015 0.000 2.259 61 E HA 0.381 4.731 4.350 -0.000 0.000 0.281 61 E C -0.651 175.936 176.600 -0.021 0.000 1.037 61 E CA -0.458 55.932 56.400 -0.016 0.000 0.854 61 E CB 1.016 30.707 29.700 -0.015 0.000 1.051 61 E HN 0.760 nan 8.360 nan 0.000 0.409 62 K N 5.427 125.813 120.400 -0.024 0.000 2.378 62 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 62 K C -2.433 174.149 176.600 -0.031 0.000 0.931 62 K CA -2.079 54.190 56.287 -0.031 0.000 0.794 62 K CB 1.349 33.827 32.500 -0.036 0.000 1.181 62 K HN 0.385 nan 8.250 nan 0.000 0.425 63 P HA 0.090 nan 4.420 nan 0.000 0.276 63 P C -0.601 176.677 177.300 -0.036 0.000 1.243 63 P CA -0.408 62.672 63.100 -0.033 0.000 0.768 63 P CB 1.041 32.720 31.700 -0.036 0.000 0.856 74 V N -0.508 119.398 119.914 -0.012 0.000 3.074 74 V HA 0.987 5.107 4.120 -0.000 0.000 0.314 74 V C -0.203 175.886 176.094 -0.008 0.000 1.117 74 V CA -0.540 61.753 62.300 -0.012 0.000 1.014 74 V CB 2.103 33.915 31.823 -0.020 0.000 1.057 74 V HN 0.814 nan 8.190 nan 0.000 0.438 75 T N 3.220 117.771 114.554 -0.005 0.000 2.859 75 T HA 0.755 5.105 4.350 -0.000 0.000 0.281 75 T C -0.467 174.233 174.700 0.001 0.000 1.005 75 T CA -0.604 61.496 62.100 0.001 0.000 1.025 75 T CB 1.050 69.920 68.868 0.004 0.000 0.977 75 T HN 0.767 nan 8.240 nan 0.000 0.458 76 R N 1.997 122.501 120.500 0.007 0.000 2.774 76 R HA 0.400 4.740 4.340 -0.000 0.000 0.272 76 R C -0.812 175.504 176.300 0.027 0.000 1.000 76 R CA -0.964 55.142 56.100 0.010 0.000 0.906 76 R CB 1.479 31.779 30.300 0.001 0.000 1.227 76 R HN 0.598 nan 8.270 nan 0.000 0.468 77 N N 0.764 119.486 118.700 0.036 0.000 2.482 77 N HA 0.049 4.789 4.740 -0.000 0.000 0.260 77 N C 1.039 176.581 175.510 0.054 0.000 1.236 77 N CA -0.134 52.946 53.050 0.051 0.000 0.938 77 N CB 0.828 39.348 38.487 0.055 0.000 1.128 77 N HN 0.388 nan 8.380 nan 0.000 0.448 78 Q N -0.103 119.739 119.800 0.071 0.000 2.181 78 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 78 Q C -0.075 175.946 176.000 0.035 0.000 0.980 78 Q CA 0.930 56.764 55.803 0.051 0.000 0.862 78 Q CB -0.009 28.764 28.738 0.057 0.000 0.905 78 Q HN 0.753 nan 8.270 nan 0.000 0.429 79 S N -1.058 114.669 115.700 0.045 0.000 2.587 79 S HA 0.506 4.976 4.470 -0.000 0.000 0.269 79 S C -0.691 173.935 174.600 0.043 0.000 1.154 79 S CA -0.740 57.480 58.200 0.033 0.000 0.824 79 S CB 2.148 65.354 63.200 0.010 0.000 1.118 79 S HN 0.134 nan 8.310 nan 0.000 0.462 80 T N -0.590 113.989 114.554 0.042 0.000 2.903 80 T HA 0.768 5.118 4.350 -0.000 0.000 0.299 80 T C -1.286 173.416 174.700 0.002 0.000 1.093 80 T CA -0.777 61.351 62.100 0.047 0.000 1.002 80 T CB 1.436 70.373 68.868 0.115 0.000 1.127 80 T HN 1.321 nan 8.240 nan 0.000 0.488 81 L N 2.904 124.114 121.223 -0.021 0.000 2.408 81 L HA 0.884 5.224 4.340 -0.000 0.000 0.268 81 L C -1.220 175.612 176.870 -0.063 0.000 0.986 81 L CA -0.971 53.826 54.840 -0.073 0.000 0.820 81 L CB 1.531 43.520 42.059 -0.115 0.000 1.303 81 L HN 0.979 nan 8.230 nan 0.000 0.411 82 I N 0.426 120.963 120.570 -0.056 0.000 2.969 82 I HA 0.539 4.709 4.170 -0.000 0.000 0.307 82 I C -1.588 174.561 176.117 0.053 0.000 1.149 82 I CA -0.858 60.469 61.300 0.045 0.000 1.008 82 I CB 2.252 40.366 38.000 0.189 0.000 1.232 82 I HN 0.603 nan 8.210 nan 0.000 0.435 83 Y N 2.262 122.667 120.300 0.174 0.000 2.361 83 Y HA 0.534 5.084 4.550 -0.000 0.000 0.332 83 Y C -1.107 175.013 175.900 0.366 0.000 1.101 83 Y CA -0.481 57.750 58.100 0.217 0.000 1.137 83 Y CB 1.819 40.421 38.460 0.238 0.000 1.207 83 Y HN 0.533 nan 8.280 nan 0.000 0.463 84 Y N 4.646 125.150 120.300 0.340 0.000 2.354 84 Y HA 0.533 5.083 4.550 -0.000 0.000 0.330 84 Y C -2.129 173.892 175.900 0.200 0.000 1.011 84 Y CA -1.556 56.703 58.100 0.266 0.000 1.099 84 Y CB 1.291 39.851 38.460 0.167 0.000 1.179 84 Y HN 0.562 nan 8.280 nan 0.000 0.442 85 L N 6.731 127.871 121.223 -0.139 0.000 2.385 85 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 85 L C -1.961 174.805 176.870 -0.173 0.000 0.990 85 L CA -0.486 54.292 54.840 -0.104 0.000 0.821 85 L CB 1.526 43.620 42.059 0.058 0.000 1.279 85 L HN 0.653 nan 8.230 nan 0.000 0.412 86 L N 4.162 125.351 121.223 -0.057 0.000 2.325 86 L HA 0.782 5.122 4.340 -0.000 0.000 0.278 86 L C -0.050 176.859 176.870 0.064 0.000 1.023 86 L CA -0.504 54.354 54.840 0.029 0.000 0.811 86 L CB 2.041 44.190 42.059 0.151 0.000 1.249 86 L HN 0.795 nan 8.230 nan 0.000 0.431 87 T N -1.631 112.939 114.554 0.027 0.000 2.865 87 T HA 0.421 4.771 4.350 -0.000 0.000 0.294 87 T C -2.470 172.112 174.700 -0.195 0.000 1.119 87 T CA -1.821 60.224 62.100 -0.091 0.000 1.007 87 T CB 2.105 70.923 68.868 -0.084 0.000 1.225 87 T HN 0.169 nan 8.240 nan 0.000 0.515 88 P HA -0.053 nan 4.420 nan 0.000 0.221 88 P C 1.090 178.248 177.300 -0.237 0.000 1.145 88 P CA 1.028 63.777 63.100 -0.584 0.000 0.795 88 P CB 0.031 31.348 31.700 -0.638 0.000 0.775 89 D N -2.435 117.904 120.400 -0.101 0.000 2.333 89 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 89 D C 0.392 176.716 176.300 0.041 0.000 0.984 89 D CA 0.597 54.594 54.000 -0.005 0.000 0.873 89 D CB -0.036 40.784 40.800 0.034 0.000 0.935 89 D HN -0.016 nan 8.370 nan 0.000 0.521 90 S N 1.171 116.908 115.700 0.063 0.000 2.317 90 S HA 0.257 4.727 4.470 -0.000 0.000 0.144 90 S C -2.396 172.236 174.600 0.053 0.000 1.660 90 S CA -0.917 57.318 58.200 0.058 0.000 1.273 90 S CB 1.394 64.617 63.200 0.039 0.000 1.330 90 S HN -0.060 nan 8.310 nan 0.000 0.395 91 P HA 0.297 nan 4.420 nan 0.000 0.255 91 P C -0.122 177.259 177.300 0.134 0.000 1.248 91 P CA 0.114 63.257 63.100 0.071 0.000 0.807 91 P CB 0.134 31.880 31.700 0.078 0.000 1.150 92 I N -0.599 120.029 120.570 0.098 0.000 2.582 92 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 92 I C 0.165 176.315 176.117 0.054 0.000 1.066 92 I CA -1.077 60.273 61.300 0.084 0.000 1.053 92 I CB 2.572 40.600 38.000 0.047 0.000 1.241 92 I HN -0.218 nan 8.210 nan 0.000 0.421 93 G N 5.466 114.297 108.800 0.051 0.000 2.522 93 G HA2 0.375 4.335 3.960 -0.000 0.000 0.318 93 G HA3 0.375 4.335 3.960 -0.000 0.000 0.318 93 G C -0.355 174.519 174.900 -0.044 0.000 1.192 93 G CA -0.531 44.630 45.100 0.102 0.000 0.988 93 G HN 0.337 nan 8.290 nan 0.000 0.480 94 K N 1.899 122.244 120.400 -0.091 0.000 2.380 94 K HA 0.089 4.409 4.320 -0.000 0.000 0.267 94 K C 0.183 176.814 176.600 0.051 0.000 0.990 94 K CA -0.207 55.956 56.287 -0.206 0.000 0.946 94 K CB 0.953 33.133 32.500 -0.532 0.000 0.937 94 K HN 0.438 nan 8.250 nan 0.000 0.491 95 F N 3.393 123.367 119.950 0.040 0.000 2.612 95 F HA -0.105 4.422 4.527 -0.000 0.000 0.389 95 F C 1.447 177.481 175.800 0.389 0.000 1.055 95 F CA 0.877 58.957 58.000 0.134 0.000 1.232 95 F CB 0.215 39.166 39.000 -0.082 0.000 1.044 95 F HN 0.537 nan 8.300 nan 0.000 0.560 96 H N 1.946 121.381 119.070 0.608 0.000 3.003 96 H HA 0.526 5.082 4.556 -0.000 0.000 0.327 96 H C -1.840 173.663 175.328 0.290 0.000 1.353 96 H CA -1.450 54.895 56.048 0.495 0.000 1.142 96 H CB 1.667 31.607 29.762 0.297 0.000 1.864 96 H HN 0.609 nan 8.280 nan 0.000 0.529 97 K N 1.537 121.857 120.400 -0.134 0.000 2.480 97 K HA 0.489 4.809 4.320 -0.000 0.000 0.258 97 K C -1.294 175.189 176.600 -0.195 0.000 0.990 97 K CA -1.048 55.023 56.287 -0.360 0.000 0.857 97 K CB 2.935 34.957 32.500 -0.797 0.000 1.384 97 K HN 0.506 nan 8.250 nan 0.000 0.446 98 N N 1.146 119.776 118.700 -0.116 0.000 2.229 98 N HA 0.306 5.046 4.740 -0.000 0.000 0.298 98 N C 0.448 175.915 175.510 -0.072 0.000 1.114 98 N CA -0.671 52.370 53.050 -0.015 0.000 0.776 98 N CB 1.791 40.352 38.487 0.124 0.000 1.501 98 N HN 0.806 nan 8.380 nan 0.000 0.474 99 I N 0.817 121.347 120.570 -0.067 0.000 2.454 99 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 99 I C 0.377 176.467 176.117 -0.046 0.000 1.156 99 I CA 0.798 62.054 61.300 -0.072 0.000 1.433 99 I CB -0.157 37.801 38.000 -0.070 0.000 1.082 99 I HN 0.349 nan 8.210 nan 0.000 0.432 100 N N 1.805 120.492 118.700 -0.021 0.000 2.492 100 N HA 0.215 4.955 4.740 -0.000 0.000 0.289 100 N C -0.279 175.232 175.510 0.002 0.000 1.133 100 N CA -0.509 52.536 53.050 -0.008 0.000 0.961 100 N CB 0.850 39.339 38.487 0.003 0.000 1.186 100 N HN 0.170 nan 8.380 nan 0.000 0.493 101 R N 0.571 121.071 120.500 -0.000 0.000 2.594 101 R HA 0.422 4.762 4.340 -0.000 0.000 0.272 101 R C -0.482 175.814 176.300 -0.007 0.000 1.074 101 R CA 0.016 56.121 56.100 0.008 0.000 1.105 101 R CB 0.295 30.599 30.300 0.007 0.000 1.008 101 R HN 0.478 nan 8.270 nan 0.000 0.472 102 I N 3.262 123.829 120.570 -0.006 0.000 2.466 102 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 102 I C -0.102 175.878 176.117 -0.228 0.000 1.026 102 I CA -1.085 60.137 61.300 -0.130 0.000 1.078 102 I CB 2.061 39.960 38.000 -0.169 0.000 1.249 102 I HN 0.528 nan 8.210 nan 0.000 0.429 103 I N 5.757 126.147 120.570 -0.300 0.000 2.371 103 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 103 I C -0.582 175.200 176.117 -0.557 0.000 1.028 103 I CA -0.260 60.864 61.300 -0.292 0.000 1.345 103 I CB 0.407 38.292 38.000 -0.193 0.000 1.407 103 I HN 0.501 nan 8.210 nan 0.000 0.501 104 H N 6.288 124.950 119.070 -0.679 0.000 2.495 104 H HA 0.641 5.197 4.556 -0.000 0.000 0.348 104 H C -0.783 173.960 175.328 -0.974 0.000 1.113 104 H CA -0.531 54.885 56.048 -1.054 0.000 1.195 104 H CB 1.677 30.138 29.762 -2.169 0.000 1.521 104 H HN 0.390 nan 8.280 nan 0.000 0.509 105 I N 3.196 123.482 120.570 -0.474 0.000 2.468 105 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 105 I C -0.849 175.272 176.117 0.006 0.000 1.039 105 I CA -0.920 60.274 61.300 -0.177 0.000 1.074 105 I CB 1.748 39.699 38.000 -0.081 0.000 1.228 105 I HN 0.295 nan 8.210 nan 0.000 0.436 106 L N 6.726 128.075 121.223 0.210 0.000 2.416 106 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 106 L C 0.615 177.602 176.870 0.196 0.000 1.161 106 L CA 1.097 56.071 54.840 0.223 0.000 0.845 106 L CB 0.640 42.758 42.059 0.099 0.000 1.119 106 L HN 0.706 nan 8.230 nan 0.000 0.464 107 Q N 3.315 123.222 119.800 0.177 0.000 2.586 107 Q HA 0.359 4.699 4.340 -0.000 0.000 0.243 107 Q C -0.330 175.810 176.000 0.234 0.000 0.846 107 Q CA -0.206 55.746 55.803 0.249 0.000 0.959 107 Q CB 0.965 29.808 28.738 0.176 0.000 1.227 107 Q HN 0.493 nan 8.270 nan 0.000 0.611 108 R N -0.148 120.341 120.500 -0.019 0.000 2.651 108 R HA 0.568 4.908 4.340 -0.000 0.000 0.278 108 R C -0.067 176.195 176.300 -0.064 0.000 1.010 108 R CA 0.329 56.282 56.100 -0.244 0.000 0.896 108 R CB 1.668 31.218 30.300 -1.252 0.000 1.211 108 R HN 0.391 nan 8.270 nan 0.000 0.456 109 G N 2.077 110.992 108.800 0.191 0.000 2.568 109 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.222 109 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.222 109 G C -1.175 173.903 174.900 0.297 0.000 1.321 109 G CA -0.520 44.815 45.100 0.390 0.000 0.893 109 G HN 0.468 nan 8.290 nan 0.000 0.569 110 K N -0.624 119.895 120.400 0.199 0.000 2.502 110 K HA 0.695 5.015 4.320 -0.000 0.000 0.257 110 K C 0.064 176.199 176.600 -0.774 0.000 0.938 110 K CA -0.260 55.936 56.287 -0.151 0.000 0.819 110 K CB 2.221 34.668 32.500 -0.088 0.000 1.333 110 K HN 1.451 nan 8.250 nan 0.000 0.434 111 G N 0.545 108.616 108.800 -1.215 0.000 2.663 111 G HA2 0.437 4.397 3.960 -0.000 0.000 0.299 111 G HA3 0.437 4.397 3.960 -0.000 0.000 0.299 111 G C -1.981 172.349 174.900 -0.950 0.000 1.372 111 G CA -0.406 43.756 45.100 -1.562 0.000 0.781 111 G HN 0.423 nan 8.290 nan 0.000 0.491 112 Q N -0.847 118.356 119.800 -0.996 0.000 2.331 112 Q HA 0.633 4.973 4.340 -0.000 0.000 0.272 112 Q C -2.001 173.487 176.000 -0.854 0.000 1.062 112 Q CA -0.740 54.508 55.803 -0.926 0.000 0.806 112 Q CB 2.362 30.358 28.738 -1.237 0.000 1.312 112 Q HN 0.517 nan 8.270 nan 0.000 0.431 113 Y N 0.928 120.702 120.300 -0.877 0.000 2.446 113 Y HA 0.629 5.179 4.550 0.000 0.000 0.338 113 Y C -0.588 174.990 175.900 -0.538 0.000 1.055 113 Y CA -0.621 57.045 58.100 -0.723 0.000 1.101 113 Y CB 2.203 40.043 38.460 -1.033 0.000 1.221 113 Y HN 0.380 nan 8.280 nan 0.000 0.460 114 V N 5.038 124.880 119.914 -0.120 0.000 2.483 114 V HA 0.443 4.563 4.120 -0.000 0.000 0.297 114 V C -0.742 175.507 176.094 0.257 0.000 1.027 114 V CA -0.918 61.430 62.300 0.080 0.000 0.855 114 V CB 1.572 33.469 31.823 0.124 0.000 0.995 114 V HN 0.532 nan 8.190 nan 0.000 0.424 115 L N 5.009 126.398 121.223 0.276 0.000 2.346 115 L HA 0.752 5.092 4.340 -0.000 0.000 0.276 115 L C -0.854 176.126 176.870 0.184 0.000 1.006 115 L CA -0.961 54.019 54.840 0.234 0.000 0.817 115 L CB 2.230 44.388 42.059 0.165 0.000 1.272 115 L HN 0.328 nan 8.230 nan 0.000 0.421 116 V N 2.490 122.440 119.914 0.060 0.000 2.409 116 V HA 0.341 4.461 4.120 -0.000 0.000 0.290 116 V C -0.625 175.470 176.094 0.000 0.000 1.017 116 V CA -0.624 61.700 62.300 0.039 0.000 0.841 116 V CB 1.212 32.944 31.823 -0.152 0.000 1.003 116 V HN 0.410 nan 8.190 nan 0.000 0.426 117 Y N 6.542 126.893 120.300 0.084 0.000 2.314 117 Y HA 0.263 4.813 4.550 -0.000 0.000 0.334 117 Y C -0.738 175.197 175.900 0.059 0.000 1.266 117 Y CA -1.746 56.394 58.100 0.066 0.000 1.391 117 Y CB 0.475 38.968 38.460 0.054 0.000 1.306 117 Y HN 0.403 nan 8.280 nan 0.000 0.558 118 P HA -0.206 nan 4.420 nan 0.000 0.218 118 P C 0.256 177.619 177.300 0.106 0.000 1.146 118 P CA 2.069 65.236 63.100 0.110 0.000 0.813 118 P CB 0.042 31.780 31.700 0.063 0.000 0.778 119 D N -2.042 118.432 120.400 0.123 0.000 2.363 119 D HA 0.124 4.764 4.640 -0.000 0.000 0.220 119 D C 1.513 177.861 176.300 0.080 0.000 0.994 119 D CA 0.854 54.903 54.000 0.082 0.000 0.890 119 D CB -0.545 40.291 40.800 0.060 0.000 0.906 119 D HN 0.268 nan 8.370 nan 0.000 0.530 120 G N -0.157 108.709 108.800 0.110 0.000 2.218 120 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.216 120 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.216 120 G C 0.113 175.075 174.900 0.105 0.000 0.994 120 G CA -0.015 45.136 45.100 0.086 0.000 0.637 120 G HN 0.558 nan 8.290 nan 0.000 0.505 121 Q N 0.864 120.745 119.800 0.134 0.000 2.330 121 Q HA 0.450 4.790 4.340 -0.000 0.000 0.279 121 Q C -0.218 175.927 176.000 0.242 0.000 1.024 121 Q CA 0.117 55.999 55.803 0.132 0.000 0.900 121 Q CB 0.792 29.547 28.738 0.028 0.000 1.221 121 Q HN 0.280 nan 8.270 nan 0.000 0.396 122 V N 4.870 124.894 119.914 0.184 0.000 2.459 122 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 122 V C -0.357 175.878 176.094 0.234 0.000 1.029 122 V CA -0.572 61.855 62.300 0.212 0.000 0.874 122 V CB 1.657 33.568 31.823 0.146 0.000 0.985 122 V HN 0.743 nan 8.190 nan 0.000 0.438 123 K N 2.224 122.807 120.400 0.306 0.000 2.371 123 K HA 0.747 5.067 4.320 -0.000 0.000 0.251 123 K C -1.096 175.672 176.600 0.279 0.000 0.934 123 K CA -0.340 56.133 56.287 0.310 0.000 0.798 123 K CB 2.025 34.786 32.500 0.435 0.000 1.204 123 K HN 0.701 nan 8.250 nan 0.000 0.427 124 S N 3.295 119.140 115.700 0.242 0.000 2.548 124 S HA 0.760 5.230 4.470 -0.000 0.000 0.276 124 S C -1.667 173.030 174.600 0.161 0.000 1.129 124 S CA -0.727 57.542 58.200 0.115 0.000 0.931 124 S CB 0.438 63.699 63.200 0.102 0.000 1.068 124 S HN 0.502 nan 8.310 nan 0.000 0.480 125 F N 1.070 121.018 119.950 -0.004 0.000 2.645 125 F HA 0.710 5.237 4.527 0.000 0.000 0.310 125 F C -0.859 174.844 175.800 -0.163 0.000 1.102 125 F CA -1.155 56.801 58.000 -0.075 0.000 0.952 125 F CB 1.036 39.979 39.000 -0.094 0.000 1.326 125 F HN 0.323 nan 8.300 nan 0.000 0.456 126 K N 1.582 121.978 120.400 -0.006 0.000 2.110 126 K HA 0.724 5.044 4.320 -0.000 0.000 0.263 126 K C -1.340 175.176 176.600 -0.140 0.000 0.975 126 K CA -1.083 55.106 56.287 -0.164 0.000 0.895 126 K CB 2.464 34.888 32.500 -0.127 0.000 1.060 126 K HN 0.537 nan 8.250 nan 0.000 0.448 127 V N 1.618 121.364 119.914 -0.279 0.000 2.459 127 V HA 0.739 4.859 4.120 -0.000 0.000 0.295 127 V C 0.281 176.268 176.094 -0.179 0.000 1.029 127 V CA -0.372 61.765 62.300 -0.272 0.000 0.874 127 V CB 1.337 32.952 31.823 -0.347 0.000 0.985 127 V HN 1.047 nan 8.190 nan 0.000 0.438 128 G N 2.602 111.311 108.800 -0.152 0.000 2.322 128 G HA2 0.364 4.324 3.960 -0.000 0.000 0.295 128 G HA3 0.364 4.324 3.960 -0.000 0.000 0.295 128 G C -0.745 174.043 174.900 -0.186 0.000 1.369 128 G CA -0.621 44.380 45.100 -0.164 0.000 0.821 128 G HN 0.366 nan 8.290 nan 0.000 0.536 129 F N -0.249 119.782 119.950 0.134 0.000 2.732 129 F HA 0.255 4.782 4.527 -0.000 0.000 0.303 129 F C 1.171 177.060 175.800 0.148 0.000 1.110 129 F CA -0.090 58.005 58.000 0.157 0.000 1.355 129 F CB 0.894 39.977 39.000 0.138 0.000 1.081 129 F HN 0.243 nan 8.300 nan 0.000 0.565 130 D N 0.112 120.634 120.400 0.202 0.000 2.639 130 D HA -0.016 4.624 4.640 -0.000 0.000 0.233 130 D C 1.137 177.454 176.300 0.029 0.000 1.161 130 D CA -0.385 53.654 54.000 0.065 0.000 1.003 130 D CB -0.231 40.584 40.800 0.025 0.000 1.034 130 D HN 0.412 nan 8.370 nan 0.000 0.514 131 Y N 0.861 121.215 120.300 0.090 0.000 2.333 131 Y HA -0.022 4.528 4.550 -0.000 0.000 0.290 131 Y C 1.578 177.505 175.900 0.046 0.000 1.144 131 Y CA 0.834 58.972 58.100 0.063 0.000 1.228 131 Y CB -0.276 38.230 38.460 0.077 0.000 0.985 131 Y HN -0.005 nan 8.280 nan 0.000 0.542 132 K N 0.373 120.469 120.400 -0.506 0.000 2.280 132 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 132 K C 0.636 177.175 176.600 -0.101 0.000 1.047 132 K CA 1.072 57.178 56.287 -0.302 0.000 0.942 132 K CB -0.139 32.136 32.500 -0.375 0.000 0.739 132 K HN 0.357 nan 8.250 nan 0.000 0.457 133 N N -0.197 118.460 118.700 -0.073 0.000 2.321 133 N HA 0.057 4.797 4.740 -0.000 0.000 0.242 133 N C 0.467 175.981 175.510 0.007 0.000 1.141 133 N CA 0.598 53.633 53.050 -0.025 0.000 0.864 133 N CB 1.427 39.898 38.487 -0.028 0.000 1.100 133 N HN 0.353 nan 8.380 nan 0.000 0.510 134 G N 0.765 109.584 108.800 0.033 0.000 2.199 134 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 134 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 134 G C 0.014 174.945 174.900 0.052 0.000 0.982 134 G CA -0.120 45.009 45.100 0.047 0.000 0.632 134 G HN 0.431 nan 8.290 nan 0.000 0.529 135 E N 0.294 120.524 120.200 0.050 0.000 2.383 135 E HA 0.454 4.804 4.350 -0.000 0.000 0.264 135 E C 0.660 177.296 176.600 0.061 0.000 1.050 135 E CA 0.175 56.594 56.400 0.032 0.000 0.896 135 E CB 1.761 31.469 29.700 0.015 0.000 0.982 135 E HN 0.823 nan 8.360 nan 0.000 0.424 136 V N -0.658 119.260 119.914 0.007 0.000 2.919 136 V HA 0.484 4.604 4.120 -0.000 0.000 0.316 136 V C 0.420 176.547 176.094 0.056 0.000 1.077 136 V CA -0.485 61.836 62.300 0.036 0.000 0.977 136 V CB 1.925 33.738 31.823 -0.015 0.000 1.039 136 V HN 0.740 nan 8.190 nan 0.000 0.441 137 S N 0.763 116.563 115.700 0.167 0.000 2.603 137 S HA 0.425 4.895 4.470 -0.000 0.000 0.232 137 S C 0.209 175.053 174.600 0.407 0.000 1.016 137 S CA -0.332 58.002 58.200 0.224 0.000 0.976 137 S CB -0.209 63.069 63.200 0.131 0.000 0.921 137 S HN 0.865 nan 8.310 nan 0.000 0.516 138 Q N 0.287 120.361 119.800 0.457 0.000 2.309 138 Q HA 0.576 4.916 4.340 -0.000 0.000 0.273 138 Q C -2.156 174.120 176.000 0.460 0.000 1.040 138 Q CA -0.787 55.205 55.803 0.315 0.000 0.834 138 Q CB 2.406 31.221 28.738 0.128 0.000 1.345 138 Q HN 0.640 nan 8.270 nan 0.000 0.414 139 W N 0.103 121.400 121.300 -0.005 0.000 3.571 139 W HA 0.684 5.344 4.660 -0.000 0.000 0.294 139 W C -2.176 174.375 176.519 0.053 0.000 1.257 139 W CA -0.903 56.401 57.345 -0.067 0.000 1.206 139 W CB 0.433 29.780 29.460 -0.188 0.000 1.325 139 W HN 0.257 nan 8.180 nan 0.000 0.546 140 V N 3.293 123.283 119.914 0.126 0.000 2.495 140 V HA 0.566 4.686 4.120 -0.000 0.000 0.298 140 V C -0.504 175.689 176.094 0.165 0.000 1.031 140 V CA -1.070 61.294 62.300 0.106 0.000 0.871 140 V CB 1.496 33.349 31.823 0.049 0.000 0.988 140 V HN 0.511 nan 8.190 nan 0.000 0.432 141 V N 7.380 127.422 119.914 0.212 0.000 2.347 141 V HA 0.350 4.470 4.120 -0.000 0.000 0.280 141 V C -2.256 173.902 176.094 0.106 0.000 1.021 141 V CA -1.954 60.459 62.300 0.188 0.000 0.847 141 V CB 1.636 33.607 31.823 0.246 0.000 0.990 141 V HN 0.743 nan 8.190 nan 0.000 0.444 142 P HA 0.130 nan 4.420 nan 0.000 0.269 142 P C 0.473 177.771 177.300 -0.004 0.000 1.209 142 P CA 0.245 63.372 63.100 0.044 0.000 0.776 142 P CB 0.511 32.259 31.700 0.081 0.000 0.876 143 G N 0.992 109.785 108.800 -0.012 0.000 2.491 143 G HA2 0.327 4.287 3.960 -0.000 0.000 0.238 143 G HA3 0.327 4.287 3.960 -0.000 0.000 0.238 143 G C 1.014 175.862 174.900 -0.086 0.000 1.277 143 G CA 0.220 45.292 45.100 -0.047 0.000 0.851 143 G HN 0.860 nan 8.290 nan 0.000 0.573 144 G N -0.670 108.038 108.800 -0.153 0.000 2.199 144 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 144 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 144 G C 0.308 175.032 174.900 -0.292 0.000 0.982 144 G CA 0.404 45.376 45.100 -0.213 0.000 0.632 144 G HN 1.330 nan 8.290 nan 0.000 0.529 145 V N 1.734 121.489 119.914 -0.266 0.000 2.383 145 V HA 0.573 4.693 4.120 -0.000 0.000 0.275 145 V C 0.561 176.490 176.094 -0.275 0.000 1.036 145 V CA -0.717 61.395 62.300 -0.314 0.000 0.889 145 V CB 1.048 32.636 31.823 -0.392 0.000 0.985 145 V HN 0.229 nan 8.190 nan 0.000 0.459 146 F N 5.059 124.913 119.950 -0.161 0.000 2.495 146 F HA 0.350 4.877 4.527 -0.000 0.000 0.365 146 F C 0.789 176.620 175.800 0.052 0.000 1.090 146 F CA 0.099 58.048 58.000 -0.084 0.000 1.235 146 F CB 0.673 39.569 39.000 -0.175 0.000 1.119 146 F HN 0.477 nan 8.300 nan 0.000 0.562 147 K N 2.812 123.401 120.400 0.316 0.000 2.464 147 K HA 0.943 5.263 4.320 -0.000 0.000 0.253 147 K C -1.654 175.059 176.600 0.188 0.000 0.933 147 K CA -1.115 55.345 56.287 0.288 0.000 0.801 147 K CB 2.342 34.966 32.500 0.207 0.000 1.271 147 K HN 0.555 nan 8.250 nan 0.000 0.430 148 A N 0.975 123.756 122.820 -0.064 0.000 2.527 148 A HA 0.834 5.154 4.320 -0.000 0.000 0.293 148 A C -1.186 176.147 177.584 -0.419 0.000 1.117 148 A CA -0.630 51.159 52.037 -0.413 0.000 0.723 148 A CB 1.803 20.017 19.000 -1.310 0.000 1.313 148 A HN 0.977 nan 8.150 nan 0.000 0.411 149 S N -0.603 114.870 115.700 -0.378 0.000 2.570 149 S HA 0.893 5.363 4.470 -0.000 0.000 0.270 149 S C -0.908 173.641 174.600 -0.086 0.000 1.149 149 S CA -0.611 57.280 58.200 -0.515 0.000 0.837 149 S CB 1.229 63.883 63.200 -0.911 0.000 1.124 149 S HN 1.875 nan 8.310 nan 0.000 0.465 150 F N -0.399 119.411 119.950 -0.233 0.000 2.613 150 F HA 0.686 5.213 4.527 -0.000 0.000 0.310 150 F C -0.989 174.750 175.800 -0.103 0.000 1.085 150 F CA -1.526 56.426 58.000 -0.081 0.000 0.945 150 F CB 0.916 39.932 39.000 0.027 0.000 1.298 150 F HN 0.729 nan 8.300 nan 0.000 0.455 151 L N 3.245 124.558 121.223 0.151 0.000 2.456 151 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 151 L C -0.955 175.971 176.870 0.093 0.000 1.189 151 L CA -0.350 54.520 54.840 0.050 0.000 0.846 151 L CB 0.965 43.104 42.059 0.133 0.000 1.111 151 L HN 0.694 nan 8.230 nan 0.000 0.475 152 L N 5.942 127.125 121.223 -0.066 0.000 2.341 152 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 152 L C -2.196 174.744 176.870 0.118 0.000 1.005 152 L CA -2.104 52.732 54.840 -0.006 0.000 0.818 152 L CB 1.838 43.793 42.059 -0.174 0.000 1.259 152 L HN 0.459 nan 8.230 nan 0.000 0.418 153 P HA 0.027 nan 4.420 nan 0.000 0.264 153 P C -1.424 175.949 177.300 0.121 0.000 1.183 153 P CA 0.157 63.388 63.100 0.220 0.000 0.763 153 P CB 0.266 31.989 31.700 0.038 0.000 0.807 154 N N -0.719 118.065 118.700 0.140 0.000 2.516 154 N HA 0.120 4.860 4.740 -0.000 0.000 0.268 154 N C 0.033 175.612 175.510 0.115 0.000 1.096 154 N CA -0.814 52.305 53.050 0.114 0.000 0.954 154 N CB 1.113 39.679 38.487 0.132 0.000 1.676 154 N HN 0.240 nan 8.380 nan 0.000 0.490 155 E N 0.888 121.145 120.200 0.095 0.000 2.230 155 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 155 E C 0.966 177.628 176.600 0.104 0.000 0.987 155 E CA 0.881 57.330 56.400 0.080 0.000 0.841 155 E CB 0.197 29.932 29.700 0.059 0.000 0.783 155 E HN 0.800 nan 8.360 nan 0.000 0.481 156 E N -0.330 119.955 120.200 0.142 0.000 2.160 156 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 156 E C 0.875 177.640 176.600 0.275 0.000 0.991 156 E CA 0.758 57.266 56.400 0.180 0.000 0.810 156 E CB -0.163 29.652 29.700 0.192 0.000 0.742 156 E HN 0.221 nan 8.360 nan 0.000 0.466 157 F N 2.136 122.133 119.950 0.078 0.000 2.818 157 F HA 0.255 4.782 4.527 0.000 0.000 0.369 157 F C -0.922 174.895 175.800 0.029 0.000 1.327 157 F CA -1.356 56.681 58.000 0.062 0.000 1.211 157 F CB 0.053 39.114 39.000 0.102 0.000 1.036 157 F HN -0.181 nan 8.300 nan 0.000 0.510 158 D N 1.419 121.773 120.400 -0.076 0.000 2.686 158 D HA -0.286 4.354 4.640 -0.000 0.000 0.235 158 D C 0.029 176.224 176.300 -0.174 0.000 1.160 158 D CA 1.146 55.049 54.000 -0.162 0.000 0.645 158 D CB -1.192 39.444 40.800 -0.275 0.000 1.039 158 D HN 0.503 nan 8.370 nan 0.000 0.423 159 N N -1.706 116.970 118.700 -0.040 0.000 2.735 159 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 159 N C 0.510 175.967 175.510 -0.088 0.000 1.083 159 N CA 1.559 54.607 53.050 -0.002 0.000 0.703 159 N CB -1.067 37.423 38.487 0.007 0.000 1.005 159 N HN 0.626 nan 8.380 nan 0.000 0.550 160 G N -0.932 107.837 108.800 -0.051 0.000 2.685 160 G HA2 0.732 4.692 3.960 -0.000 0.000 0.298 160 G HA3 0.732 4.692 3.960 -0.000 0.000 0.298 160 G C -1.475 173.737 174.900 0.520 0.000 1.277 160 G CA -0.541 44.575 45.100 0.028 0.000 0.986 160 G HN 0.117 nan 8.290 nan 0.000 0.487 161 F N 1.057 121.196 119.950 0.315 0.000 2.941 161 F HA 0.502 5.029 4.527 -0.000 0.000 0.359 161 F C -1.426 174.522 175.800 0.248 0.000 1.231 161 F CA -1.428 56.730 58.000 0.263 0.000 1.089 161 F CB 1.158 40.237 39.000 0.132 0.000 1.407 161 F HN 0.341 nan 8.300 nan 0.000 0.538 162 L N 8.153 129.407 121.223 0.051 0.000 2.313 162 L HA 0.700 5.040 4.340 -0.000 0.000 0.283 162 L C -0.785 176.016 176.870 -0.115 0.000 1.013 162 L CA -0.652 54.161 54.840 -0.046 0.000 0.816 162 L CB 1.493 43.526 42.059 -0.043 0.000 1.236 162 L HN 0.753 nan 8.230 nan 0.000 0.419 163 I N 0.315 120.864 120.570 -0.035 0.000 3.174 163 I HA 0.608 4.778 4.170 -0.000 0.000 0.313 163 I C -0.921 175.295 176.117 0.165 0.000 1.155 163 I CA -0.647 60.681 61.300 0.047 0.000 0.977 163 I CB 2.540 40.557 38.000 0.029 0.000 1.248 163 I HN 0.353 nan 8.210 nan 0.000 0.453 164 S N 0.989 116.726 115.700 0.063 0.000 2.503 164 S HA 0.537 5.007 4.470 -0.000 0.000 0.301 164 S C -0.970 173.563 174.600 -0.113 0.000 1.087 164 S CA -0.603 57.586 58.200 -0.018 0.000 1.042 164 S CB 1.622 64.763 63.200 -0.099 0.000 1.043 164 S HN 0.633 nan 8.310 nan 0.000 0.489 165 E N 1.196 121.315 120.200 -0.135 0.000 2.248 165 E HA 0.598 4.948 4.350 -0.000 0.000 0.267 165 E C -1.488 174.988 176.600 -0.205 0.000 0.877 165 E CA -0.746 55.498 56.400 -0.259 0.000 0.759 165 E CB 2.173 31.706 29.700 -0.278 0.000 1.182 165 E HN 0.260 nan 8.360 nan 0.000 0.418 166 V N 2.818 122.592 119.914 -0.232 0.000 2.531 166 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 166 V C -0.773 175.246 176.094 -0.125 0.000 1.034 166 V CA -0.804 61.410 62.300 -0.143 0.000 0.865 166 V CB 1.894 33.642 31.823 -0.125 0.000 0.995 166 V HN 0.429 nan 8.190 nan 0.000 0.424 167 V N 6.351 126.234 119.914 -0.052 0.000 2.604 167 V HA 0.772 4.892 4.120 -0.000 0.000 0.305 167 V C -0.968 175.130 176.094 0.007 0.000 1.043 167 V CA -0.236 62.056 62.300 -0.013 0.000 0.888 167 V CB 2.208 34.069 31.823 0.063 0.000 0.995 167 V HN 0.643 nan 8.190 nan 0.000 0.429 168 V N 7.954 127.866 119.914 -0.003 0.000 2.569 168 V HA 0.457 4.577 4.120 -0.000 0.000 0.301 168 V C -2.349 173.745 176.094 -0.001 0.000 1.044 168 V CA -1.456 60.844 62.300 -0.001 0.000 0.874 168 V CB 1.835 33.649 31.823 -0.014 0.000 1.002 168 V HN 0.822 nan 8.190 nan 0.000 0.424 169 P HA 0.212 nan 4.420 nan 0.000 0.271 169 P C 0.469 177.786 177.300 0.028 0.000 1.244 169 P CA 0.141 63.247 63.100 0.010 0.000 0.793 169 P CB 0.489 32.190 31.700 0.001 0.000 0.984 170 G N 0.488 109.313 108.800 0.042 0.000 2.559 170 G HA2 0.084 4.044 3.960 -0.000 0.000 0.235 170 G HA3 0.084 4.044 3.960 -0.000 0.000 0.235 170 G C -0.494 174.468 174.900 0.104 0.000 1.266 170 G CA -0.361 44.788 45.100 0.081 0.000 0.847 170 G HN 0.413 nan 8.290 nan 0.000 0.583 171 F N 1.533 121.505 119.950 0.038 0.000 2.629 171 F HA 0.207 4.734 4.527 -0.000 0.000 0.377 171 F C 0.415 176.261 175.800 0.077 0.000 1.101 171 F CA 0.476 58.514 58.000 0.062 0.000 1.301 171 F CB 0.702 39.742 39.000 0.066 0.000 1.062 171 F HN 0.384 nan 8.300 nan 0.000 0.583 172 D N 5.693 125.511 120.400 -0.970 0.000 2.990 172 D HA 0.028 4.668 4.640 -0.000 0.000 0.227 172 D C 0.206 175.980 176.300 -0.877 0.000 1.249 172 D CA -0.512 53.113 54.000 -0.625 0.000 0.891 172 D CB 1.135 41.787 40.800 -0.248 0.000 1.647 172 D HN 0.590 nan 8.370 nan 0.000 0.530 173 F N 2.613 122.216 119.950 -0.577 0.000 2.250 173 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 173 F C 1.883 177.621 175.800 -0.105 0.000 1.077 173 F CA 1.023 58.879 58.000 -0.241 0.000 1.348 173 F CB 0.607 39.617 39.000 0.016 0.000 1.040 173 F HN 0.358 nan 8.300 nan 0.000 0.509 174 E N 0.088 120.183 120.200 -0.176 0.000 2.333 174 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 174 E C 1.024 177.502 176.600 -0.202 0.000 1.007 174 E CA 0.952 57.233 56.400 -0.198 0.000 0.845 174 E CB -0.381 29.255 29.700 -0.107 0.000 0.766 174 E HN 0.576 nan 8.360 nan 0.000 0.507 175 D N -0.726 119.548 120.400 -0.210 0.000 2.369 175 D HA 0.003 4.643 4.640 -0.000 0.000 0.211 175 D C 0.249 176.507 176.300 -0.070 0.000 1.077 175 D CA 0.084 53.996 54.000 -0.145 0.000 0.842 175 D CB -0.051 40.664 40.800 -0.141 0.000 0.947 175 D HN 0.218 nan 8.370 nan 0.000 0.509 176 H N 0.142 119.109 119.070 -0.171 0.000 2.473 176 H HA 0.433 4.989 4.556 -0.000 0.000 0.327 176 H C -0.817 174.503 175.328 -0.013 0.000 1.105 176 H CA 0.095 56.165 56.048 0.037 0.000 1.280 176 H CB 0.948 30.893 29.762 0.305 0.000 1.450 176 H HN -0.323 nan 8.280 nan 0.000 0.492 177 T N 7.267 121.655 114.554 -0.277 0.000 3.050 177 T HA 0.207 4.557 4.350 -0.000 0.000 0.310 177 T C -1.070 173.661 174.700 0.053 0.000 0.978 177 T CA -0.692 61.336 62.100 -0.120 0.000 1.013 177 T CB -0.141 68.640 68.868 -0.146 0.000 1.000 177 T HN 0.477 nan 8.240 nan 0.000 0.447 178 F N 2.111 122.177 119.950 0.194 0.000 2.385 178 F HA 0.717 5.244 4.527 -0.000 0.000 0.336 178 F C 0.049 176.072 175.800 0.371 0.000 1.100 178 F CA -1.856 56.374 58.000 0.385 0.000 1.116 178 F CB 0.492 39.775 39.000 0.472 0.000 1.166 178 F HN 0.469 nan 8.300 nan 0.000 0.511 179 L N 3.842 125.307 121.223 0.403 0.000 2.410 179 L HA 0.273 4.613 4.340 -0.000 0.000 0.273 179 L C -0.407 176.547 176.870 0.141 0.000 1.152 179 L CA -0.259 54.572 54.840 -0.015 0.000 0.855 179 L CB 0.472 42.274 42.059 -0.427 0.000 1.129 179 L HN 0.731 nan 8.230 nan 0.000 0.463 180 K N 5.444 125.846 120.400 0.005 0.000 2.257 180 K HA 0.431 4.751 4.320 -0.000 0.000 0.270 180 K C 0.379 177.023 176.600 0.073 0.000 1.098 180 K CA 0.182 56.521 56.287 0.087 0.000 0.943 180 K CB 0.754 33.258 32.500 0.007 0.000 1.316 180 K HN 0.944 nan 8.250 nan 0.000 0.447 181 G N 2.037 110.916 108.800 0.133 0.000 2.907 181 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.242 181 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.242 181 G C 0.622 175.528 174.900 0.009 0.000 1.448 181 G CA -0.017 45.132 45.100 0.082 0.000 0.911 181 G HN 0.778 nan 8.290 nan 0.000 0.553 182 E N -0.617 119.583 120.200 -0.000 0.000 2.268 182 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 182 E C 1.796 178.335 176.600 -0.101 0.000 0.995 182 E CA 1.195 57.570 56.400 -0.041 0.000 0.836 182 E CB -0.095 29.593 29.700 -0.020 0.000 0.763 182 E HN 0.546 nan 8.360 nan 0.000 0.491 183 D N 0.634 120.979 120.400 -0.092 0.000 2.092 183 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 183 D C 1.772 177.910 176.300 -0.269 0.000 0.994 183 D CA 1.171 55.070 54.000 -0.168 0.000 0.828 183 D CB -0.171 40.591 40.800 -0.063 0.000 0.963 183 D HN 0.362 nan 8.370 nan 0.000 0.450 184 E N 0.501 120.646 120.200 -0.092 0.000 2.152 184 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 184 E C 2.375 178.904 176.600 -0.118 0.000 0.983 184 E CA 0.109 56.511 56.400 0.003 0.000 0.818 184 E CB -0.004 29.680 29.700 -0.026 0.000 0.758 184 E HN 0.174 nan 8.360 nan 0.000 0.467 185 L N 0.782 121.887 121.223 -0.196 0.000 2.093 185 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 185 L C 2.565 179.327 176.870 -0.180 0.000 1.085 185 L CA 1.253 55.949 54.840 -0.241 0.000 0.755 185 L CB -0.173 41.760 42.059 -0.211 0.000 0.904 185 L HN 0.106 nan 8.230 nan 0.000 0.435 186 K N -1.132 119.143 120.400 -0.208 0.000 2.097 186 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 186 K C 2.079 178.580 176.600 -0.165 0.000 1.049 186 K CA 1.279 57.443 56.287 -0.205 0.000 0.933 186 K CB -0.016 32.318 32.500 -0.278 0.000 0.717 186 K HN 0.434 nan 8.250 nan 0.000 0.442 187 H N 0.337 119.378 119.070 -0.049 0.000 2.387 187 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 187 H C 2.140 177.448 175.328 -0.033 0.000 1.090 187 H CA 1.247 57.275 56.048 -0.034 0.000 1.332 187 H CB -0.124 29.619 29.762 -0.032 0.000 1.386 187 H HN 0.188 nan 8.280 nan 0.000 0.516 188 L N 0.249 121.505 121.223 0.056 0.000 2.049 188 L HA -0.082 4.258 4.340 -0.000 0.000 0.203 188 L C 2.366 179.238 176.870 0.002 0.000 1.074 188 L CA 1.198 56.049 54.840 0.017 0.000 0.749 188 L CB -0.117 41.917 42.059 -0.042 0.000 0.907 188 L HN 0.164 nan 8.230 nan 0.000 0.439 189 V N -3.630 116.264 119.914 -0.033 0.000 3.578 189 V HA 0.576 4.696 4.120 -0.000 0.000 0.290 189 V C 0.720 176.808 176.094 -0.009 0.000 1.376 189 V CA 0.062 62.352 62.300 -0.017 0.000 1.083 189 V CB -0.536 31.267 31.823 -0.033 0.000 0.911 189 V HN 0.465 nan 8.190 nan 0.000 0.433 190 G N 1.150 109.940 108.800 -0.018 0.000 2.707 190 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 190 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 190 G C -1.482 173.400 174.900 -0.030 0.000 1.315 190 G CA -0.169 44.922 45.100 -0.015 0.000 0.832 190 G HN 0.272 nan 8.290 nan 0.000 0.573 191 P HA -0.122 nan 4.420 nan 0.000 0.214 191 P C 1.661 178.952 177.300 -0.014 0.000 1.162 191 P CA 2.264 65.347 63.100 -0.029 0.000 0.879 191 P CB -0.082 31.604 31.700 -0.022 0.000 0.786 192 E N 1.265 121.463 120.200 -0.003 0.000 2.058 192 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 192 E C 2.032 178.641 176.600 0.014 0.000 0.997 192 E CA 1.521 57.924 56.400 0.006 0.000 0.801 192 E CB -1.028 28.677 29.700 0.009 0.000 0.746 192 E HN 0.148 nan 8.360 nan 0.000 0.450 193 K N 1.350 121.758 120.400 0.014 0.000 2.097 193 K HA 0.053 4.373 4.320 -0.000 0.000 0.205 193 K C 2.142 178.755 176.600 0.022 0.000 1.050 193 K CA 1.525 57.827 56.287 0.025 0.000 0.938 193 K CB -0.615 31.898 32.500 0.022 0.000 0.718 193 K HN 0.192 nan 8.250 nan 0.000 0.442 194 A N 0.486 123.303 122.820 -0.005 0.000 1.933 194 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 194 A C 2.346 179.938 177.584 0.014 0.000 1.175 194 A CA 2.039 54.065 52.037 -0.019 0.000 0.628 194 A CB -0.996 17.971 19.000 -0.055 0.000 0.814 194 A HN 0.392 nan 8.150 nan 0.000 0.444 195 A N -0.411 122.420 122.820 0.019 0.000 1.898 195 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 195 A C 2.039 179.665 177.584 0.070 0.000 1.181 195 A CA 1.747 53.804 52.037 0.034 0.000 0.620 195 A CB -0.509 18.503 19.000 0.020 0.000 0.819 195 A HN 0.680 nan 8.150 nan 0.000 0.442 196 E N -0.272 119.973 120.200 0.076 0.000 2.150 196 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 196 E C 1.211 177.942 176.600 0.219 0.000 0.985 196 E CA 0.824 57.293 56.400 0.115 0.000 0.814 196 E CB -0.103 29.651 29.700 0.090 0.000 0.752 196 E HN 0.625 nan 8.360 nan 0.000 0.466 197 L N -0.036 121.281 121.223 0.158 0.000 2.667 197 L HA 0.303 4.643 4.340 -0.000 0.000 0.232 197 L C 2.066 178.948 176.870 0.020 0.000 1.138 197 L CA 0.102 55.003 54.840 0.102 0.000 0.921 197 L CB 0.320 42.475 42.059 0.160 0.000 1.180 197 L HN 0.102 nan 8.230 nan 0.000 0.487 198 A N 1.457 124.341 122.820 0.106 0.000 1.940 198 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 198 A C 2.015 179.629 177.584 0.050 0.000 1.176 198 A CA 1.785 53.867 52.037 0.076 0.000 0.631 198 A CB -0.794 18.259 19.000 0.089 0.000 0.814 198 A HN 0.606 nan 8.150 nan 0.000 0.446 199 F N -1.219 118.707 119.950 -0.041 0.000 2.494 199 F HA 0.113 4.640 4.527 -0.000 0.000 0.298 199 F C 1.133 176.868 175.800 -0.109 0.000 1.106 199 F CA 0.776 58.729 58.000 -0.078 0.000 1.452 199 F CB -0.320 38.606 39.000 -0.123 0.000 1.085 199 F HN 0.075 nan 8.300 nan 0.000 0.569 200 L N 0.318 121.080 121.223 -0.769 0.000 2.640 200 L HA 0.476 4.816 4.340 -0.000 0.000 0.230 200 L C 0.907 177.547 176.870 -0.384 0.000 1.123 200 L CA -0.187 54.188 54.840 -0.775 0.000 0.900 200 L CB -0.160 41.176 42.059 -1.204 0.000 1.146 200 L HN 0.245 nan 8.230 nan 0.000 0.484 201 A N -1.507 121.246 122.820 -0.111 0.000 2.337 201 A HA 0.538 4.858 4.320 -0.000 0.000 0.331 201 A C -0.300 177.290 177.584 0.010 0.000 1.137 201 A CA -0.565 51.499 52.037 0.046 0.000 0.807 201 A CB 0.664 19.739 19.000 0.125 0.000 1.250 201 A HN 0.050 nan 8.150 nan 0.000 0.468 202 H N 0.000 119.150 119.070 0.134 0.000 2.539 202 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 202 H CA 0.000 56.123 56.048 0.126 0.000 1.023 202 H CB 0.000 29.882 29.762 0.199 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496