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 2bow_1_A DATA FIRST_RESID 2 DATA SEQUENCE LGEVFVLDEE EIRIIQTEAE GIGPENVLNA SYXXXXXXXX XXXXXXXXSY DATA SEQUENCE GATFSFQPYT SIDEMTYRHI FTPVLTXXXI SSITPDMEIT TIPKGRYACI DATA SEQUENCE AYNFSPEHYF LNLQKLIKYI ADRQLTVVSD VYELIIPIHX XXXXXXXYRV DATA SEQUENCE EMKIRIL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.981 176.870 0.186 0.000 1.165 2 L CA 0.000 54.923 54.840 0.139 0.000 0.813 2 L CB 0.000 42.098 42.059 0.066 0.000 0.961 3 G N -0.696 108.258 108.800 0.256 0.000 2.164 3 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.154 3 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.154 3 G C -0.062 174.924 174.900 0.142 0.000 1.014 3 G CA -0.267 44.954 45.100 0.202 0.000 0.683 3 G HN 0.335 nan 8.290 nan 0.000 0.500 4 E N -0.861 119.460 120.200 0.201 0.000 2.423 4 E HA 0.650 5.000 4.350 -0.000 0.000 0.269 4 E C -0.471 176.146 176.600 0.028 0.000 0.948 4 E CA -0.784 55.688 56.400 0.119 0.000 0.802 4 E CB 2.361 32.149 29.700 0.146 0.000 1.339 4 E HN 0.131 nan 8.360 nan 0.000 0.445 5 V N 1.710 121.535 119.914 -0.148 0.000 2.644 5 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 5 V C -0.464 175.439 176.094 -0.318 0.000 1.053 5 V CA -0.210 61.779 62.300 -0.519 0.000 0.987 5 V CB 0.150 31.553 31.823 -0.700 0.000 1.006 5 V HN 0.478 nan 8.190 nan 0.000 0.472 6 F N 2.222 122.057 119.950 -0.191 0.000 2.706 6 F HA 0.881 5.408 4.527 -0.001 0.000 0.328 6 F C -0.575 175.167 175.800 -0.097 0.000 1.123 6 F CA -1.551 56.382 58.000 -0.112 0.000 0.978 6 F CB 1.515 40.490 39.000 -0.042 0.000 1.404 6 F HN 0.124 nan 8.300 nan 0.000 0.497 7 V N 3.046 123.076 119.914 0.193 0.000 2.569 7 V HA 0.712 4.832 4.120 -0.000 0.000 0.301 7 V C -1.262 174.926 176.094 0.157 0.000 1.044 7 V CA -0.483 61.897 62.300 0.133 0.000 0.874 7 V CB 1.713 33.618 31.823 0.138 0.000 1.002 7 V HN 0.754 nan 8.190 nan 0.000 0.424 8 L N 1.793 123.108 121.223 0.154 0.000 2.469 8 L HA 0.734 5.074 4.340 -0.000 0.000 0.256 8 L C -0.772 176.174 176.870 0.128 0.000 1.006 8 L CA -0.854 54.064 54.840 0.129 0.000 0.832 8 L CB 1.882 44.017 42.059 0.127 0.000 1.421 8 L HN 0.454 nan 8.230 nan 0.000 0.410 9 D N 1.760 122.216 120.400 0.093 0.000 2.422 9 D HA 0.255 4.895 4.640 -0.000 0.000 0.227 9 D C -0.181 176.170 176.300 0.085 0.000 1.190 9 D CA 0.171 54.227 54.000 0.092 0.000 0.905 9 D CB 1.381 42.214 40.800 0.055 0.000 1.034 9 D HN 0.581 nan 8.370 nan 0.000 0.507 10 E N 1.136 121.411 120.200 0.125 0.000 2.314 10 E HA 0.159 4.509 4.350 -0.000 0.000 0.262 10 E C -0.054 176.560 176.600 0.023 0.000 1.093 10 E CA -0.567 55.855 56.400 0.037 0.000 0.908 10 E CB 1.189 30.841 29.700 -0.080 0.000 1.091 10 E HN 0.197 nan 8.360 nan 0.000 0.425 11 E N 0.722 120.903 120.200 -0.033 0.000 2.322 11 E HA 0.100 4.450 4.350 -0.000 0.000 0.257 11 E C -0.584 175.977 176.600 -0.064 0.000 1.155 11 E CA -0.155 56.225 56.400 -0.034 0.000 0.936 11 E CB 0.682 30.355 29.700 -0.044 0.000 1.130 11 E HN 0.329 nan 8.360 nan 0.000 0.465 12 E N 0.151 120.319 120.200 -0.053 0.000 2.369 12 E HA 0.409 4.758 4.350 -0.000 0.000 0.255 12 E C -0.768 175.766 176.600 -0.111 0.000 1.172 12 E CA -0.241 56.114 56.400 -0.074 0.000 0.932 12 E CB 0.550 30.220 29.700 -0.050 0.000 1.040 12 E HN 0.319 nan 8.360 nan 0.000 0.454 13 I N 2.141 122.625 120.570 -0.143 0.000 2.599 13 I HA 0.215 4.385 4.170 -0.000 0.000 0.285 13 I C -0.570 175.458 176.117 -0.148 0.000 1.168 13 I CA -0.457 60.754 61.300 -0.148 0.000 1.060 13 I CB 1.699 39.580 38.000 -0.199 0.000 1.249 13 I HN 0.430 nan 8.210 nan 0.000 0.442 14 R N 6.707 127.146 120.500 -0.101 0.000 2.594 14 R HA 0.654 4.994 4.340 -0.000 0.000 0.272 14 R C -0.615 175.627 176.300 -0.097 0.000 1.074 14 R CA 0.050 56.096 56.100 -0.090 0.000 1.105 14 R CB 0.736 31.002 30.300 -0.057 0.000 1.008 14 R HN 0.652 nan 8.270 nan 0.000 0.472 15 I N 2.471 122.979 120.570 -0.104 0.000 3.066 15 I HA 0.405 4.575 4.170 -0.000 0.000 0.307 15 I C -1.823 174.266 176.117 -0.047 0.000 1.366 15 I CA -1.228 60.026 61.300 -0.077 0.000 0.972 15 I CB 1.957 39.852 38.000 -0.174 0.000 1.307 15 I HN 0.741 nan 8.210 nan 0.000 0.470 16 I N 3.592 124.174 120.570 0.021 0.000 2.530 16 I HA 0.664 4.834 4.170 -0.000 0.000 0.297 16 I C -0.800 175.363 176.117 0.077 0.000 1.011 16 I CA 0.134 61.449 61.300 0.025 0.000 1.107 16 I CB 2.026 40.043 38.000 0.027 0.000 1.285 16 I HN 0.831 nan 8.210 nan 0.000 0.436 17 Q N 3.968 123.791 119.800 0.039 0.000 2.544 17 Q HA 0.883 5.223 4.340 -0.000 0.000 0.291 17 Q C -1.452 174.567 176.000 0.032 0.000 1.068 17 Q CA -0.843 55.002 55.803 0.070 0.000 0.785 17 Q CB 2.258 31.037 28.738 0.069 0.000 1.481 17 Q HN 0.769 nan 8.270 nan 0.000 0.430 18 T N -2.004 112.596 114.554 0.077 0.000 2.812 18 T HA 0.447 4.797 4.350 -0.000 0.000 0.294 18 T C -0.523 174.293 174.700 0.193 0.000 1.159 18 T CA -1.058 61.096 62.100 0.090 0.000 1.008 18 T CB 1.590 70.503 68.868 0.075 0.000 1.289 18 T HN 0.553 nan 8.240 nan 0.000 0.514 19 E N -0.043 120.286 120.200 0.214 0.000 2.376 19 E HA 0.505 4.855 4.350 -0.000 0.000 0.254 19 E C 0.881 177.589 176.600 0.180 0.000 1.213 19 E CA -0.507 56.068 56.400 0.290 0.000 0.945 19 E CB 0.819 30.652 29.700 0.222 0.000 1.057 19 E HN 0.783 nan 8.360 nan 0.000 0.479 20 A N 0.427 123.332 122.820 0.142 0.000 2.195 20 A HA 0.002 4.322 4.320 -0.000 0.000 0.210 20 A C 0.594 178.232 177.584 0.089 0.000 1.165 20 A CA 0.687 52.800 52.037 0.127 0.000 0.806 20 A CB -0.395 18.704 19.000 0.165 0.000 0.847 20 A HN 0.787 nan 8.150 nan 0.000 0.482 21 E N -3.059 117.182 120.200 0.068 0.000 3.680 21 E HA -0.285 4.065 4.350 -0.000 0.000 0.309 21 E C 0.973 177.593 176.600 0.033 0.000 0.793 21 E CA 1.032 57.459 56.400 0.046 0.000 1.083 21 E CB -2.166 27.558 29.700 0.039 0.000 1.548 21 E HN 1.627 nan 8.360 nan 0.000 0.456 22 G N -0.498 108.324 108.800 0.038 0.000 2.175 22 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 22 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 22 G C 0.320 175.217 174.900 -0.004 0.000 0.982 22 G CA -0.081 45.030 45.100 0.018 0.000 0.641 22 G HN 0.358 nan 8.290 nan 0.000 0.527 23 I N 2.132 122.710 120.570 0.014 0.000 2.813 23 I HA 0.530 4.699 4.170 -0.000 0.000 0.287 23 I C 1.115 177.168 176.117 -0.107 0.000 1.196 23 I CA 0.817 62.105 61.300 -0.020 0.000 1.421 23 I CB 0.866 38.878 38.000 0.020 0.000 1.365 23 I HN 0.382 nan 8.210 nan 0.000 0.591 24 G N 6.054 114.719 108.800 -0.224 0.000 2.568 24 G HA2 0.526 4.485 3.960 -0.000 0.000 0.313 24 G HA3 0.526 4.485 3.960 -0.000 0.000 0.313 24 G C -2.350 172.164 174.900 -0.643 0.000 1.227 24 G CA -0.936 43.877 45.100 -0.479 0.000 0.979 24 G HN 0.422 nan 8.290 nan 0.000 0.486 25 P HA -0.142 nan 4.420 nan 0.000 0.215 25 P C 1.516 178.630 177.300 -0.310 0.000 1.157 25 P CA 1.424 64.140 63.100 -0.640 0.000 0.874 25 P CB 0.301 31.749 31.700 -0.420 0.000 0.790 26 E N -0.170 119.889 120.200 -0.234 0.000 2.023 26 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 26 E C 1.778 178.307 176.600 -0.118 0.000 1.003 26 E CA 1.650 57.971 56.400 -0.133 0.000 0.809 26 E CB -0.616 29.018 29.700 -0.109 0.000 0.755 26 E HN 0.108 nan 8.360 nan 0.000 0.449 27 N N -0.341 118.278 118.700 -0.136 0.000 2.133 27 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 27 N C 1.650 177.113 175.510 -0.078 0.000 1.012 27 N CA 1.876 54.868 53.050 -0.097 0.000 0.871 27 N CB -0.051 38.376 38.487 -0.100 0.000 1.011 27 N HN 0.072 nan 8.380 nan 0.000 0.435 28 V N 0.241 120.098 119.914 -0.095 0.000 3.041 28 V HA -0.007 4.113 4.120 -0.000 0.000 0.260 28 V C 1.527 177.587 176.094 -0.056 0.000 1.105 28 V CA 0.851 63.111 62.300 -0.066 0.000 1.125 28 V CB -0.288 31.510 31.823 -0.042 0.000 0.730 28 V HN 0.351 nan 8.190 nan 0.000 0.479 29 L N 0.008 121.199 121.223 -0.054 0.000 2.592 29 L HA 0.262 4.602 4.340 -0.000 0.000 0.227 29 L C 0.340 177.213 176.870 0.005 0.000 1.127 29 L CA 0.521 55.356 54.840 -0.008 0.000 0.884 29 L CB -0.663 41.401 42.059 0.008 0.000 1.065 29 L HN 0.464 nan 8.230 nan 0.000 0.457 30 N N -0.147 118.545 118.700 -0.013 0.000 2.890 30 N HA 0.666 5.406 4.740 -0.000 0.000 0.317 30 N C 0.087 175.592 175.510 -0.009 0.000 1.355 30 N CA 0.213 53.258 53.050 -0.008 0.000 0.803 30 N CB 1.239 39.717 38.487 -0.015 0.000 1.465 30 N HN -0.018 nan 8.380 nan 0.000 0.591 31 A N -0.663 122.152 122.820 -0.007 0.000 5.865 31 A HA 0.208 4.527 4.320 -0.000 0.000 0.441 31 A C 0.114 177.697 177.584 -0.002 0.000 1.559 31 A CA 0.373 52.406 52.037 -0.007 0.000 0.547 31 A CB -1.731 17.261 19.000 -0.012 0.000 2.441 31 A HN 1.321 nan 8.150 nan 0.000 0.448 32 S N -0.865 114.834 115.700 -0.002 0.000 2.272 32 S HA 0.828 5.298 4.470 -0.000 0.000 0.207 32 S C -0.054 174.545 174.600 -0.001 0.000 1.336 32 S CA 0.973 59.173 58.200 0.001 0.000 1.259 32 S CB -0.144 63.057 63.200 0.003 0.000 1.130 32 S HN 2.442 nan 8.310 nan 0.000 0.444 51 Y N -0.511 119.698 120.300 -0.152 0.000 2.955 51 Y HA 0.977 5.527 4.550 -0.000 0.000 0.330 51 Y C 0.103 175.726 175.900 -0.462 0.000 1.480 51 Y CA -0.560 57.394 58.100 -0.244 0.000 1.096 51 Y CB -0.065 38.243 38.460 -0.253 0.000 1.828 51 Y HN 1.492 nan 8.280 nan 0.000 0.428 52 G N -0.231 108.116 108.800 -0.755 0.000 2.500 52 G HA2 0.819 4.779 3.960 -0.000 0.000 0.299 52 G HA3 0.819 4.779 3.960 -0.000 0.000 0.299 52 G C -1.809 172.444 174.900 -1.077 0.000 1.242 52 G CA -0.092 44.351 45.100 -1.094 0.000 0.859 52 G HN 1.769 nan 8.290 nan 0.000 0.481 53 A N -1.705 120.600 122.820 -0.859 0.000 2.522 53 A HA 0.949 5.269 4.320 -0.000 0.000 0.291 53 A C -0.459 177.167 177.584 0.070 0.000 1.039 53 A CA 0.603 52.408 52.037 -0.387 0.000 0.643 53 A CB 1.133 19.706 19.000 -0.711 0.000 1.310 53 A HN 2.368 nan 8.150 nan 0.000 0.436 54 T N -1.243 113.435 114.554 0.206 0.000 2.896 54 T HA 0.941 5.291 4.350 -0.000 0.000 0.297 54 T C -0.711 174.183 174.700 0.324 0.000 1.108 54 T CA -0.088 62.128 62.100 0.193 0.000 1.004 54 T CB 1.364 70.272 68.868 0.066 0.000 1.159 54 T HN 2.007 nan 8.240 nan 0.000 0.499 55 F N -1.305 118.707 119.950 0.104 0.000 2.741 55 F HA 0.785 5.312 4.527 -0.000 0.000 0.313 55 F C -0.397 175.496 175.800 0.155 0.000 1.153 55 F CA -1.331 56.769 58.000 0.167 0.000 0.931 55 F CB 1.130 40.294 39.000 0.273 0.000 1.335 55 F HN 0.608 nan 8.300 nan 0.000 0.460 56 S N 1.157 117.062 115.700 0.342 0.000 2.537 56 S HA 0.176 4.646 4.470 -0.000 0.000 0.286 56 S C -0.486 174.218 174.600 0.173 0.000 1.299 56 S CA -0.405 57.907 58.200 0.186 0.000 1.067 56 S CB -0.249 63.036 63.200 0.141 0.000 0.864 56 S HN 0.594 nan 8.310 nan 0.000 0.494 57 F N 5.691 125.598 119.950 -0.071 0.000 2.685 57 F HA 0.306 4.832 4.527 -0.000 0.000 0.349 57 F C 0.354 176.062 175.800 -0.153 0.000 1.294 57 F CA -0.235 57.707 58.000 -0.096 0.000 1.201 57 F CB -0.241 38.696 39.000 -0.105 0.000 1.615 57 F HN 0.476 nan 8.300 nan 0.000 0.674 58 Q N 5.749 125.150 119.800 -0.666 0.000 2.205 58 Q HA 0.380 4.719 4.340 -0.000 0.000 0.249 58 Q C -2.003 173.417 176.000 -0.966 0.000 0.948 58 Q CA -2.684 52.602 55.803 -0.861 0.000 0.895 58 Q CB 1.219 29.307 28.738 -1.084 0.000 1.249 58 Q HN 0.231 nan 8.270 nan 0.000 0.458 59 P HA -0.045 nan 4.420 nan 0.000 0.269 59 P C -0.641 176.539 177.300 -0.200 0.000 1.601 59 P CA -0.053 62.810 63.100 -0.395 0.000 0.831 59 P CB -0.389 31.167 31.700 -0.239 0.000 1.688 60 Y N 0.571 120.815 120.300 -0.094 0.000 3.257 60 Y HA -0.125 4.425 4.550 -0.000 0.000 0.353 60 Y C 1.242 177.251 175.900 0.181 0.000 1.257 60 Y CA 1.175 59.310 58.100 0.059 0.000 1.493 60 Y CB -0.650 37.850 38.460 0.068 0.000 1.227 60 Y HN 0.056 nan 8.280 nan 0.000 0.647 61 T N 1.773 116.647 114.554 0.533 0.000 4.307 61 T HA 0.466 4.815 4.350 -0.000 0.000 0.339 61 T C -1.508 173.241 174.700 0.082 0.000 0.801 61 T CA -0.510 61.752 62.100 0.269 0.000 0.962 61 T CB 0.297 69.239 68.868 0.123 0.000 1.110 61 T HN 0.778 nan 8.240 nan 0.000 0.466 62 S N 1.538 117.031 115.700 -0.345 0.000 2.773 62 S HA -0.078 4.391 4.470 -0.000 0.000 0.857 62 S C 0.807 175.268 174.600 -0.231 0.000 0.844 62 S CA -0.690 57.245 58.200 -0.442 0.000 1.519 62 S CB -0.657 62.441 63.200 -0.169 0.000 1.092 62 S HN 0.751 nan 8.310 nan 0.000 0.219 63 I N 0.751 121.166 120.570 -0.258 0.000 3.428 63 I HA -0.045 4.125 4.170 -0.000 0.000 0.286 63 I C 1.227 177.283 176.117 -0.101 0.000 1.287 63 I CA 0.682 61.980 61.300 -0.003 0.000 1.396 63 I CB -0.648 37.389 38.000 0.062 0.000 1.062 63 I HN 0.547 nan 8.210 nan 0.000 0.471 64 D N 0.961 121.292 120.400 -0.116 0.000 2.317 64 D HA -0.123 4.517 4.640 -0.000 0.000 0.211 64 D C 2.038 178.298 176.300 -0.066 0.000 0.966 64 D CA 0.633 54.579 54.000 -0.091 0.000 0.876 64 D CB 0.182 40.932 40.800 -0.084 0.000 0.927 64 D HN 0.365 nan 8.370 nan 0.000 0.519 65 E N -0.323 119.848 120.200 -0.049 0.000 2.201 65 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 65 E C 0.363 176.952 176.600 -0.018 0.000 0.957 65 E CA -0.043 56.371 56.400 0.024 0.000 0.858 65 E CB 0.307 30.086 29.700 0.132 0.000 0.816 65 E HN 0.184 nan 8.360 nan 0.000 0.475 66 M N 1.136 120.590 119.600 -0.245 0.000 2.248 66 M HA 0.042 4.521 4.480 -0.000 0.000 0.345 66 M C -0.276 175.813 176.300 -0.352 0.000 1.243 66 M CA 0.867 55.838 55.300 -0.548 0.000 1.090 66 M CB 1.083 33.179 32.600 -0.840 0.000 1.683 66 M HN -0.172 nan 8.290 nan 0.000 0.450 67 T N 2.788 117.193 114.554 -0.247 0.000 3.109 67 T HA 0.373 4.723 4.350 -0.000 0.000 0.311 67 T C -0.955 173.734 174.700 -0.020 0.000 1.011 67 T CA -0.572 61.419 62.100 -0.183 0.000 1.026 67 T CB 0.409 69.239 68.868 -0.064 0.000 1.047 67 T HN 0.297 nan 8.240 nan 0.000 0.448 68 Y N 2.708 122.983 120.300 -0.040 0.000 2.757 68 Y HA 0.144 4.694 4.550 -0.000 0.000 0.344 68 Y C 1.756 177.696 175.900 0.067 0.000 1.263 68 Y CA -0.282 57.853 58.100 0.060 0.000 1.493 68 Y CB 0.443 38.930 38.460 0.046 0.000 1.342 68 Y HN 0.651 nan 8.280 nan 0.000 0.627 69 R N 0.352 121.009 120.500 0.262 0.000 2.194 69 R HA 0.184 4.524 4.340 -0.000 0.000 0.194 69 R C -0.662 175.546 176.300 -0.153 0.000 0.985 69 R CA 0.257 56.358 56.100 0.003 0.000 1.104 69 R CB 0.402 30.677 30.300 -0.043 0.000 1.092 69 R HN 0.831 nan 8.270 nan 0.000 0.555 70 H N -0.508 118.671 119.070 0.182 0.000 2.930 70 H HA 0.442 4.998 4.556 -0.000 0.000 0.371 70 H C -1.232 174.191 175.328 0.158 0.000 1.169 70 H CA -1.132 55.017 56.048 0.169 0.000 1.157 70 H CB 2.223 32.096 29.762 0.185 0.000 1.789 70 H HN -0.037 nan 8.280 nan 0.000 0.547 71 I N 3.536 124.270 120.570 0.274 0.000 2.474 71 I HA 0.302 4.472 4.170 -0.000 0.000 0.294 71 I C -0.567 175.663 176.117 0.188 0.000 1.005 71 I CA -0.902 60.456 61.300 0.098 0.000 1.113 71 I CB 0.721 38.741 38.000 0.034 0.000 1.289 71 I HN 0.495 nan 8.210 nan 0.000 0.436 72 F N 2.020 122.013 119.950 0.071 0.000 2.664 72 F HA 0.862 5.389 4.527 -0.000 0.000 0.317 72 F C -0.455 175.391 175.800 0.077 0.000 1.108 72 F CA -0.953 57.084 58.000 0.061 0.000 0.957 72 F CB 1.880 40.912 39.000 0.053 0.000 1.365 72 F HN 0.441 nan 8.300 nan 0.000 0.475 73 T N 0.753 115.537 114.554 0.382 0.000 2.916 73 T HA 0.773 5.123 4.350 -0.000 0.000 0.305 73 T C -3.383 171.461 174.700 0.240 0.000 1.119 73 T CA -2.040 60.212 62.100 0.254 0.000 1.008 73 T CB 2.421 71.371 68.868 0.136 0.000 1.129 73 T HN 0.590 nan 8.240 nan 0.000 0.480 74 P HA 0.524 nan 4.420 nan 0.000 0.283 74 P C -0.710 176.616 177.300 0.044 0.000 1.271 74 P CA -0.779 62.371 63.100 0.083 0.000 0.841 74 P CB 1.198 32.937 31.700 0.066 0.000 1.122 75 V N -1.390 118.531 119.914 0.012 0.000 2.483 75 V HA 0.831 4.951 4.120 -0.000 0.000 0.295 75 V C -0.486 175.609 176.094 0.001 0.000 1.035 75 V CA -0.711 61.593 62.300 0.007 0.000 0.896 75 V CB 0.409 32.231 31.823 -0.002 0.000 0.986 75 V HN 0.536 nan 8.190 nan 0.000 0.447 76 L N 4.025 125.252 121.223 0.007 0.000 2.488 76 L HA 0.949 5.289 4.340 -0.000 0.000 0.250 76 L C -0.020 176.853 176.870 0.005 0.000 1.280 76 L CA 0.436 55.279 54.840 0.005 0.000 0.929 76 L CB -0.201 41.864 42.059 0.011 0.000 1.200 76 L HN 1.639 nan 8.230 nan 0.000 0.495 82 S N -2.818 112.881 115.700 -0.002 0.000 2.630 82 S HA 0.935 5.405 4.470 -0.000 0.000 0.278 82 S C 0.722 175.323 174.600 0.000 0.000 1.136 82 S CA 1.839 60.039 58.200 -0.000 0.000 1.094 82 S CB -0.737 62.463 63.200 0.000 0.000 1.232 82 S HN 2.966 nan 8.310 nan 0.000 0.452 83 S N -1.347 114.354 115.700 0.002 0.000 1.243 83 S HA 0.192 4.662 4.470 -0.000 0.000 0.253 83 S C 0.516 175.119 174.600 0.005 0.000 0.642 83 S CA 1.169 59.371 58.200 0.004 0.000 0.990 83 S CB -2.210 60.993 63.200 0.005 0.000 0.974 83 S HN 2.471 nan 8.310 nan 0.000 0.486 84 I N 0.881 121.453 120.570 0.004 0.000 3.474 84 I HA 0.867 5.037 4.170 -0.000 0.000 0.294 84 I C 0.470 176.590 176.117 0.005 0.000 1.185 84 I CA 0.252 61.555 61.300 0.005 0.000 1.003 84 I CB 0.930 38.933 38.000 0.006 0.000 1.327 84 I HN 0.575 nan 8.210 nan 0.000 0.541 85 T N -0.544 114.014 114.554 0.007 0.000 2.892 85 T HA 0.580 4.930 4.350 -0.000 0.000 0.280 85 T C -2.019 172.686 174.700 0.008 0.000 1.004 85 T CA -1.418 60.687 62.100 0.008 0.000 0.950 85 T CB 1.321 70.195 68.868 0.010 0.000 1.309 85 T HN 0.663 nan 8.240 nan 0.000 0.592 86 P HA 0.207 nan 4.420 nan 0.000 0.261 86 P C 0.155 177.463 177.300 0.014 0.000 1.268 86 P CA 0.264 63.370 63.100 0.010 0.000 0.833 86 P CB -0.014 31.692 31.700 0.011 0.000 1.231 87 D N -1.010 119.400 120.400 0.017 0.000 2.340 87 D HA 0.046 4.686 4.640 -0.000 0.000 0.220 87 D C 0.563 176.877 176.300 0.023 0.000 1.039 87 D CA 0.351 54.365 54.000 0.023 0.000 0.866 87 D CB -0.249 40.566 40.800 0.025 0.000 0.913 87 D HN 0.156 nan 8.370 nan 0.000 0.523 88 M N 0.155 119.764 119.600 0.015 0.000 2.530 88 M HA 0.313 4.793 4.480 -0.000 0.000 0.307 88 M C -0.903 175.395 176.300 -0.004 0.000 1.161 88 M CA -0.725 54.581 55.300 0.010 0.000 0.903 88 M CB 3.387 35.995 32.600 0.014 0.000 1.711 88 M HN -0.153 nan 8.290 nan 0.000 0.451 89 E N 3.383 123.571 120.200 -0.019 0.000 2.191 89 E HA 0.456 4.806 4.350 -0.000 0.000 0.263 89 E C -1.403 175.178 176.600 -0.032 0.000 0.881 89 E CA -0.565 55.816 56.400 -0.031 0.000 0.757 89 E CB 1.242 30.908 29.700 -0.058 0.000 1.147 89 E HN 0.637 nan 8.360 nan 0.000 0.414 90 I N 3.808 124.364 120.570 -0.025 0.000 2.533 90 I HA 0.176 4.346 4.170 -0.000 0.000 0.284 90 I C 0.671 176.764 176.117 -0.040 0.000 1.109 90 I CA 0.264 61.548 61.300 -0.027 0.000 1.412 90 I CB 1.090 39.078 38.000 -0.020 0.000 1.396 90 I HN 0.540 nan 8.210 nan 0.000 0.543 91 T N 3.256 117.777 114.554 -0.055 0.000 2.630 91 T HA 0.617 4.967 4.350 -0.000 0.000 0.300 91 T C -0.733 173.913 174.700 -0.091 0.000 1.261 91 T CA 0.089 62.150 62.100 -0.066 0.000 1.060 91 T CB 1.669 70.492 68.868 -0.074 0.000 1.670 91 T HN 0.893 nan 8.240 nan 0.000 0.473 92 T N -0.912 113.577 114.554 -0.108 0.000 2.693 92 T HA 0.665 5.014 4.350 -0.000 0.000 0.304 92 T C -1.797 172.793 174.700 -0.183 0.000 1.471 92 T CA -0.621 61.390 62.100 -0.150 0.000 0.993 92 T CB 0.615 69.418 68.868 -0.107 0.000 1.554 92 T HN 0.452 nan 8.240 nan 0.000 0.496 93 I N 2.824 123.243 120.570 -0.252 0.000 2.307 93 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 93 I C -2.312 173.725 176.117 -0.133 0.000 1.054 93 I CA -2.239 58.871 61.300 -0.317 0.000 1.218 93 I CB 1.512 39.155 38.000 -0.594 0.000 1.398 93 I HN 0.488 nan 8.210 nan 0.000 0.475 94 P HA -0.116 nan 4.420 nan 0.000 0.264 94 P C -0.552 176.825 177.300 0.129 0.000 1.173 94 P CA -0.075 63.060 63.100 0.059 0.000 0.761 94 P CB 0.387 32.136 31.700 0.083 0.000 0.794 95 K N 1.782 122.226 120.400 0.075 0.000 2.258 95 K HA 0.542 4.862 4.320 -0.000 0.000 0.264 95 K C 0.372 177.057 176.600 0.143 0.000 1.007 95 K CA 0.153 56.498 56.287 0.096 0.000 0.941 95 K CB 0.027 32.549 32.500 0.037 0.000 0.966 95 K HN 0.744 nan 8.250 nan 0.000 0.480 96 G N 1.443 110.355 108.800 0.185 0.000 2.345 96 G HA2 0.088 4.047 3.960 -0.000 0.000 0.285 96 G HA3 0.088 4.047 3.960 -0.000 0.000 0.285 96 G C -1.745 173.211 174.900 0.093 0.000 1.297 96 G CA -1.045 44.093 45.100 0.064 0.000 0.875 96 G HN 0.641 nan 8.290 nan 0.000 0.506 97 R N -0.254 120.197 120.500 -0.080 0.000 2.229 97 R HA 0.650 4.989 4.340 -0.000 0.000 0.328 97 R C -1.401 174.784 176.300 -0.192 0.000 1.009 97 R CA -0.356 55.723 56.100 -0.035 0.000 0.864 97 R CB 0.388 30.663 30.300 -0.042 0.000 1.085 97 R HN 0.458 nan 8.270 nan 0.000 0.453 98 Y N 1.934 122.233 120.300 -0.003 0.000 2.350 98 Y HA 0.461 5.011 4.550 -0.000 0.000 0.338 98 Y C 0.072 175.952 175.900 -0.033 0.000 0.961 98 Y CA -0.895 57.197 58.100 -0.014 0.000 1.100 98 Y CB 2.245 40.697 38.460 -0.013 0.000 1.179 98 Y HN 0.661 nan 8.280 nan 0.000 0.454 99 A N 2.704 125.558 122.820 0.057 0.000 2.362 99 A HA 0.535 4.855 4.320 -0.000 0.000 0.276 99 A C -0.369 177.157 177.584 -0.097 0.000 1.153 99 A CA -0.315 51.692 52.037 -0.050 0.000 0.813 99 A CB -0.127 18.842 19.000 -0.052 0.000 1.081 99 A HN 0.886 nan 8.150 nan 0.000 0.507 100 C N 3.178 122.325 119.300 -0.255 0.000 2.848 100 C HA 0.892 5.352 4.460 -0.000 0.000 0.317 100 C C -0.902 173.593 174.990 -0.825 0.000 1.260 100 C CA -0.567 58.237 59.018 -0.356 0.000 1.656 100 C CB 1.192 28.822 27.740 -0.184 0.000 2.174 100 C HN 0.915 nan 8.230 nan 0.000 0.479 101 I N 3.289 123.482 120.570 -0.628 0.000 2.702 101 I HA 0.544 4.713 4.170 -0.000 0.000 0.287 101 I C -0.715 175.339 176.117 -0.106 0.000 1.342 101 I CA -0.006 60.942 61.300 -0.586 0.000 1.063 101 I CB 1.432 39.248 38.000 -0.306 0.000 1.331 101 I HN 0.961 nan 8.210 nan 0.000 0.427 102 A N 7.033 129.927 122.820 0.124 0.000 2.324 102 A HA 0.866 5.186 4.320 -0.000 0.000 0.330 102 A C -1.590 176.197 177.584 0.338 0.000 1.165 102 A CA -0.318 51.867 52.037 0.247 0.000 0.813 102 A CB 1.098 20.267 19.000 0.281 0.000 1.197 102 A HN 0.813 nan 8.150 nan 0.000 0.484 103 Y N -0.360 120.043 120.300 0.171 0.000 2.521 103 Y HA 0.509 5.058 4.550 -0.000 0.000 0.332 103 Y C -0.837 175.190 175.900 0.211 0.000 1.121 103 Y CA -1.186 57.042 58.100 0.213 0.000 1.037 103 Y CB 0.426 39.053 38.460 0.278 0.000 1.330 103 Y HN 0.677 nan 8.280 nan 0.000 0.452 104 N N 2.928 121.805 118.700 0.295 0.000 2.492 104 N HA 0.150 4.890 4.740 -0.000 0.000 0.262 104 N C -1.072 174.595 175.510 0.263 0.000 1.202 104 N CA -0.363 52.789 53.050 0.171 0.000 0.926 104 N CB 0.546 39.095 38.487 0.103 0.000 1.078 104 N HN 0.574 nan 8.380 nan 0.000 0.454 105 F N 2.483 122.475 119.950 0.070 0.000 2.495 105 F HA 0.279 4.806 4.527 -0.000 0.000 0.365 105 F C 0.391 176.290 175.800 0.165 0.000 1.090 105 F CA 0.277 58.376 58.000 0.164 0.000 1.235 105 F CB 0.494 39.560 39.000 0.110 0.000 1.119 105 F HN 0.241 nan 8.300 nan 0.000 0.562 106 S N 5.442 120.572 115.700 -0.950 0.000 2.615 106 S HA 0.529 4.999 4.470 -0.000 0.000 0.269 106 S C -2.465 171.744 174.600 -0.653 0.000 1.161 106 S CA -1.046 56.579 58.200 -0.958 0.000 0.817 106 S CB 1.853 64.760 63.200 -0.488 0.000 1.131 106 S HN 0.357 nan 8.310 nan 0.000 0.467 107 P HA 0.197 nan 4.420 nan 0.000 0.221 107 P C 0.354 177.784 177.300 0.216 0.000 1.152 107 P CA 0.613 63.786 63.100 0.122 0.000 0.851 107 P CB 0.139 31.895 31.700 0.092 0.000 0.833 108 E N -1.712 118.568 120.200 0.133 0.000 2.338 108 E HA -0.145 4.204 4.350 -0.000 0.000 0.197 108 E C 1.762 178.478 176.600 0.193 0.000 1.007 108 E CA 0.869 57.360 56.400 0.151 0.000 0.849 108 E CB -0.754 29.013 29.700 0.111 0.000 0.774 108 E HN 0.484 nan 8.360 nan 0.000 0.506 109 H N -1.297 117.785 119.070 0.020 0.000 2.384 109 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 109 H C 1.502 176.717 175.328 -0.189 0.000 1.057 109 H CA 0.893 56.864 56.048 -0.128 0.000 1.370 109 H CB 0.055 29.719 29.762 -0.163 0.000 1.417 109 H HN 0.181 nan 8.280 nan 0.000 0.527 110 Y N 1.144 121.538 120.300 0.157 0.000 1.956 110 Y HA -0.385 4.165 4.550 -0.000 0.000 0.258 110 Y C 2.384 178.364 175.900 0.134 0.000 1.152 110 Y CA 2.058 60.324 58.100 0.275 0.000 1.093 110 Y CB -1.094 37.642 38.460 0.459 0.000 0.945 110 Y HN 0.053 nan 8.280 nan 0.000 0.488 111 F N -0.297 119.642 119.950 -0.018 0.000 2.134 111 F HA -0.205 4.321 4.527 -0.000 0.000 0.299 111 F C 2.250 177.960 175.800 -0.151 0.000 1.097 111 F CA 1.613 59.505 58.000 -0.179 0.000 1.264 111 F CB -0.595 38.382 39.000 -0.038 0.000 1.001 111 F HN 0.222 nan 8.300 nan 0.000 0.479 112 L N 0.237 121.499 121.223 0.065 0.000 2.450 112 L HA -0.190 4.149 4.340 -0.000 0.000 0.224 112 L C 1.705 178.470 176.870 -0.175 0.000 1.149 112 L CA 1.438 56.253 54.840 -0.041 0.000 0.816 112 L CB -0.711 41.309 42.059 -0.064 0.000 0.932 112 L HN 0.082 nan 8.230 nan 0.000 0.449 113 N N -1.093 117.437 118.700 -0.283 0.000 2.387 113 N HA -0.038 4.702 4.740 -0.000 0.000 0.176 113 N C 1.795 177.191 175.510 -0.189 0.000 1.022 113 N CA 0.854 53.725 53.050 -0.298 0.000 0.883 113 N CB -0.036 38.126 38.487 -0.542 0.000 1.019 113 N HN 0.350 nan 8.380 nan 0.000 0.435 114 L N 1.906 122.969 121.223 -0.267 0.000 2.012 114 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 114 L C 2.669 179.451 176.870 -0.148 0.000 1.073 114 L CA 1.642 56.333 54.840 -0.249 0.000 0.748 114 L CB -0.329 41.386 42.059 -0.573 0.000 0.891 114 L HN 0.235 nan 8.230 nan 0.000 0.431 115 Q N -0.435 119.272 119.800 -0.155 0.000 2.062 115 Q HA -0.299 4.041 4.340 -0.000 0.000 0.209 115 Q C 2.025 178.026 176.000 0.002 0.000 0.996 115 Q CA 1.961 57.740 55.803 -0.039 0.000 0.859 115 Q CB -0.542 28.208 28.738 0.020 0.000 0.920 115 Q HN 0.310 nan 8.270 nan 0.000 0.415 116 K N 0.050 120.438 120.400 -0.019 0.000 2.074 116 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 116 K C 2.110 178.742 176.600 0.054 0.000 1.048 116 K CA 1.432 57.725 56.287 0.010 0.000 0.926 116 K CB -0.416 32.065 32.500 -0.032 0.000 0.713 116 K HN 0.199 nan 8.250 nan 0.000 0.444 117 L N 1.835 123.074 121.223 0.027 0.000 1.933 117 L HA -0.222 4.118 4.340 -0.000 0.000 0.220 117 L C 2.257 179.247 176.870 0.201 0.000 1.078 117 L CA 1.643 56.526 54.840 0.073 0.000 0.773 117 L CB -0.630 41.465 42.059 0.060 0.000 0.890 117 L HN 0.152 nan 8.230 nan 0.000 0.434 118 I N -1.070 119.638 120.570 0.231 0.000 2.236 118 I HA -0.384 3.785 4.170 -0.000 0.000 0.249 118 I C 2.512 178.759 176.117 0.217 0.000 1.102 118 I CA 1.608 63.093 61.300 0.309 0.000 1.365 118 I CB -1.065 36.984 38.000 0.082 0.000 1.051 118 I HN 0.425 nan 8.210 nan 0.000 0.420 119 K N 0.914 121.403 120.400 0.148 0.000 1.973 119 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 119 K C 2.424 179.110 176.600 0.143 0.000 1.047 119 K CA 1.912 58.269 56.287 0.117 0.000 0.937 119 K CB -0.500 32.056 32.500 0.094 0.000 0.721 119 K HN 0.210 nan 8.250 nan 0.000 0.440 120 Y N 1.624 121.945 120.300 0.034 0.000 2.132 120 Y HA -0.307 4.243 4.550 -0.000 0.000 0.280 120 Y C 1.856 177.768 175.900 0.021 0.000 1.193 120 Y CA 1.612 59.724 58.100 0.020 0.000 1.157 120 Y CB -0.112 38.350 38.460 0.004 0.000 0.966 120 Y HN 0.111 nan 8.280 nan 0.000 0.511 121 I N 0.363 121.061 120.570 0.213 0.000 2.179 121 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 121 I C 2.702 178.825 176.117 0.010 0.000 1.088 121 I CA 1.546 62.899 61.300 0.089 0.000 1.357 121 I CB -2.058 36.018 38.000 0.127 0.000 1.051 121 I HN 0.384 nan 8.210 nan 0.000 0.409 122 A N 0.217 123.077 122.820 0.067 0.000 1.969 122 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 122 A C 1.977 179.546 177.584 -0.025 0.000 1.169 122 A CA 1.691 53.749 52.037 0.035 0.000 0.635 122 A CB -0.500 18.534 19.000 0.056 0.000 0.810 122 A HN 0.333 nan 8.150 nan 0.000 0.445 123 D N -0.426 119.939 120.400 -0.059 0.000 2.103 123 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 123 D C 2.100 178.307 176.300 -0.154 0.000 0.978 123 D CA 0.853 54.796 54.000 -0.095 0.000 0.829 123 D CB -0.235 40.506 40.800 -0.098 0.000 0.981 123 D HN 0.311 nan 8.370 nan 0.000 0.464 124 R N 0.395 120.733 120.500 -0.270 0.000 2.276 124 R HA 0.055 4.395 4.340 -0.000 0.000 0.203 124 R C 0.396 176.605 176.300 -0.151 0.000 1.017 124 R CA 0.213 56.148 56.100 -0.275 0.000 1.010 124 R CB -0.009 29.999 30.300 -0.486 0.000 0.900 124 R HN 0.307 nan 8.270 nan 0.000 0.469 125 Q N 0.089 119.825 119.800 -0.107 0.000 2.494 125 Q HA -0.178 4.162 4.340 -0.000 0.000 0.266 125 Q C -0.700 175.263 176.000 -0.062 0.000 1.053 125 Q CA 0.490 56.255 55.803 -0.062 0.000 1.029 125 Q CB -1.061 27.646 28.738 -0.051 0.000 1.423 125 Q HN 0.123 nan 8.270 nan 0.000 0.516 126 L N 0.080 121.256 121.223 -0.078 0.000 2.464 126 L HA 0.288 4.628 4.340 -0.000 0.000 0.264 126 L C 1.081 177.908 176.870 -0.070 0.000 1.199 126 L CA 1.067 55.864 54.840 -0.072 0.000 0.818 126 L CB 1.024 43.042 42.059 -0.069 0.000 1.102 126 L HN 0.112 nan 8.230 nan 0.000 0.473 127 T N 1.859 116.367 114.554 -0.076 0.000 2.770 127 T HA 0.496 4.846 4.350 -0.000 0.000 0.283 127 T C -0.636 173.988 174.700 -0.126 0.000 0.988 127 T CA -0.622 61.430 62.100 -0.081 0.000 0.957 127 T CB 0.825 69.659 68.868 -0.056 0.000 0.930 127 T HN 0.474 nan 8.240 nan 0.000 0.443 128 V N 6.113 125.923 119.914 -0.174 0.000 2.607 128 V HA 0.714 4.834 4.120 -0.000 0.000 0.289 128 V C 0.304 176.302 176.094 -0.161 0.000 1.053 128 V CA -0.102 62.052 62.300 -0.243 0.000 0.996 128 V CB 1.271 32.812 31.823 -0.471 0.000 0.995 128 V HN 0.936 nan 8.190 nan 0.000 0.476 129 V N 3.103 122.920 119.914 -0.162 0.000 2.771 129 V HA 0.780 4.900 4.120 -0.000 0.000 0.355 129 V C -0.141 175.898 176.094 -0.090 0.000 1.289 129 V CA 0.552 62.786 62.300 -0.110 0.000 1.231 129 V CB -1.020 30.741 31.823 -0.102 0.000 1.396 129 V HN 1.658 nan 8.190 nan 0.000 0.628 130 S N -1.311 114.331 115.700 -0.097 0.000 2.663 130 S HA 0.457 4.927 4.470 -0.000 0.000 0.264 130 S C -1.459 173.061 174.600 -0.134 0.000 1.112 130 S CA -0.610 57.544 58.200 -0.076 0.000 0.823 130 S CB 1.496 64.694 63.200 -0.003 0.000 1.111 130 S HN 0.241 nan 8.310 nan 0.000 0.476 131 D N 0.209 120.473 120.400 -0.227 0.000 2.433 131 D HA 0.570 5.210 4.640 -0.000 0.000 0.255 131 D C -0.141 175.891 176.300 -0.446 0.000 1.226 131 D CA -0.196 53.636 54.000 -0.280 0.000 1.015 131 D CB 0.815 41.436 40.800 -0.297 0.000 1.091 131 D HN 0.533 nan 8.370 nan 0.000 0.527 132 V N 1.073 120.691 119.914 -0.493 0.000 2.607 132 V HA 0.152 4.272 4.120 -0.000 0.000 0.289 132 V C -0.640 175.186 176.094 -0.447 0.000 1.053 132 V CA -0.295 61.719 62.300 -0.476 0.000 0.996 132 V CB 0.457 31.873 31.823 -0.678 0.000 0.995 132 V HN 0.334 nan 8.190 nan 0.000 0.476 133 Y N 2.212 122.496 120.300 -0.026 0.000 2.342 133 Y HA 0.419 4.968 4.550 -0.000 0.000 0.338 133 Y C 0.392 176.342 175.900 0.083 0.000 0.965 133 Y CA -0.553 57.598 58.100 0.084 0.000 1.159 133 Y CB 1.252 39.764 38.460 0.087 0.000 1.157 133 Y HN 0.615 nan 8.280 nan 0.000 0.486 134 E N 4.180 124.538 120.200 0.264 0.000 2.134 134 E HA 0.374 4.724 4.350 -0.000 0.000 0.278 134 E C -1.512 175.081 176.600 -0.010 0.000 0.959 134 E CA -0.537 55.945 56.400 0.136 0.000 0.783 134 E CB 0.785 30.572 29.700 0.144 0.000 1.095 134 E HN 0.427 nan 8.360 nan 0.000 0.399 135 L N 6.479 127.665 121.223 -0.062 0.000 2.342 135 L HA 0.456 4.796 4.340 -0.000 0.000 0.276 135 L C -0.963 175.715 176.870 -0.319 0.000 0.997 135 L CA -0.660 54.072 54.840 -0.181 0.000 0.838 135 L CB 1.163 43.181 42.059 -0.068 0.000 1.224 135 L HN 0.582 nan 8.230 nan 0.000 0.416 136 I N 5.492 125.704 120.570 -0.596 0.000 2.412 136 I HA 0.478 4.648 4.170 -0.000 0.000 0.296 136 I C 0.048 175.808 176.117 -0.594 0.000 0.987 136 I CA -0.325 60.582 61.300 -0.656 0.000 1.180 136 I CB 2.028 39.460 38.000 -0.947 0.000 1.340 136 I HN 0.335 nan 8.210 nan 0.000 0.455 137 I N 6.915 127.303 120.570 -0.304 0.000 2.497 137 I HA 0.469 4.638 4.170 -0.000 0.000 0.284 137 I C -2.728 173.378 176.117 -0.018 0.000 1.060 137 I CA -2.437 58.767 61.300 -0.160 0.000 1.071 137 I CB 2.406 40.340 38.000 -0.111 0.000 1.216 137 I HN 0.277 nan 8.210 nan 0.000 0.442 138 P HA 0.063 nan 4.420 nan 0.000 0.263 138 P C 0.551 177.707 177.300 -0.239 0.000 1.345 138 P CA -0.160 62.966 63.100 0.043 0.000 1.119 138 P CB -0.056 31.657 31.700 0.022 0.000 1.363 139 I N 3.249 123.711 120.570 -0.179 0.000 3.472 139 I HA -0.058 4.112 4.170 -0.000 0.000 0.313 139 I C 1.099 177.166 176.117 -0.084 0.000 1.173 139 I CA -0.384 60.853 61.300 -0.105 0.000 1.198 139 I CB -1.884 36.086 38.000 -0.049 0.000 0.992 139 I HN 0.311 nan 8.210 nan 0.000 0.538 150 R N 1.346 121.891 120.500 0.074 0.000 2.500 150 R HA 0.932 5.272 4.340 -0.000 0.000 0.277 150 R C -1.493 174.741 176.300 -0.110 0.000 1.026 150 R CA -0.844 55.251 56.100 -0.008 0.000 1.058 150 R CB 1.508 31.795 30.300 -0.022 0.000 1.078 150 R HN 0.504 nan 8.270 nan 0.000 0.509 151 V N 3.166 122.960 119.914 -0.199 0.000 3.012 151 V HA 0.492 4.612 4.120 -0.000 0.000 0.307 151 V C -1.345 174.588 176.094 -0.268 0.000 1.166 151 V CA -0.675 61.435 62.300 -0.316 0.000 0.974 151 V CB 2.403 33.916 31.823 -0.516 0.000 1.040 151 V HN 0.963 nan 8.190 nan 0.000 0.428 152 E N 4.465 124.579 120.200 -0.144 0.000 2.372 152 E HA 0.674 5.024 4.350 -0.000 0.000 0.279 152 E C -1.765 174.857 176.600 0.037 0.000 0.946 152 E CA -1.000 55.384 56.400 -0.026 0.000 0.769 152 E CB 2.516 32.212 29.700 -0.007 0.000 1.230 152 E HN 0.478 nan 8.360 nan 0.000 0.442 153 M N 2.474 122.117 119.600 0.070 0.000 2.253 153 M HA 0.462 4.941 4.480 -0.000 0.000 0.314 153 M C -0.960 175.372 176.300 0.052 0.000 1.019 153 M CA -0.815 54.542 55.300 0.095 0.000 0.932 153 M CB 1.897 34.566 32.600 0.116 0.000 1.606 153 M HN 0.487 nan 8.290 nan 0.000 0.430 154 K N 3.082 123.554 120.400 0.119 0.000 2.422 154 K HA 0.754 5.074 4.320 -0.000 0.000 0.251 154 K C -1.416 175.360 176.600 0.293 0.000 0.933 154 K CA -0.930 55.450 56.287 0.155 0.000 0.798 154 K CB 2.930 35.483 32.500 0.088 0.000 1.238 154 K HN 0.494 nan 8.250 nan 0.000 0.428 155 I N 1.252 121.966 120.570 0.240 0.000 2.785 155 I HA 0.348 4.518 4.170 -0.000 0.000 0.302 155 I C -0.791 175.348 176.117 0.036 0.000 1.069 155 I CA -1.202 60.163 61.300 0.107 0.000 1.045 155 I CB 2.221 40.142 38.000 -0.133 0.000 1.236 155 I HN 0.680 nan 8.210 nan 0.000 0.429 156 R N 6.486 126.889 120.500 -0.162 0.000 2.297 156 R HA 0.618 4.958 4.340 -0.000 0.000 0.308 156 R C -0.592 175.509 176.300 -0.331 0.000 1.029 156 R CA -0.346 55.433 56.100 -0.536 0.000 0.929 156 R CB 1.056 30.992 30.300 -0.607 0.000 1.046 156 R HN 0.675 nan 8.270 nan 0.000 0.461 157 I N 0.757 121.147 120.570 -0.300 0.000 3.445 157 I HA 0.490 4.660 4.170 -0.000 0.000 0.303 157 I C -0.947 175.077 176.117 -0.155 0.000 1.129 157 I CA -1.197 59.990 61.300 -0.189 0.000 0.989 157 I CB 1.501 39.426 38.000 -0.123 0.000 1.314 157 I HN 0.322 nan 8.210 nan 0.000 0.488 158 L N 0.000 121.160 121.223 -0.105 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 158 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 158 L HN 0.000 nan 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