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 1sst_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTLDVWQHIR QEAKELAENE PMLASFFHST ILKHQNLGGA LSYLLANKLA DATA SEQUENCE NPIMPAISLR EIIEEAYQSN PSIIDCAACD IQAVRHRDPA VELWSTPLLY DATA SEQUENCE LKGFHAIQSY RITHYLWNQN RKSLALYLQN QISVAFDVDI HPAAKIGHGI DATA SEQUENCE MFDHATGIVV GETSVIENDV SILQGVTLGG TXXXXGDRHP KVREGVMIGA DATA SEQUENCE GAKILGNIEV GKYAKIGANS VVLNPVPEYA TAAGVPARIV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 T N 1.614 116.189 114.554 0.034 0.000 2.951 2 T HA 0.243 4.596 4.350 0.005 0.000 0.268 2 T C 2.286 177.045 174.700 0.099 0.000 1.073 2 T CA 2.201 64.328 62.100 0.044 0.000 1.134 2 T CB -0.631 68.222 68.868 -0.026 0.000 0.884 2 T HN 1.874 nan 8.240 nan 0.000 0.479 3 L N 1.026 122.296 121.223 0.079 0.000 2.465 3 L HA 0.161 4.504 4.340 0.005 0.000 0.224 3 L C 2.207 179.142 176.870 0.109 0.000 1.145 3 L CA 1.857 56.775 54.840 0.128 0.000 0.834 3 L CB -1.059 41.044 42.059 0.074 0.000 0.944 3 L HN 0.302 nan 8.230 nan 0.000 0.451 4 D N -1.220 119.218 120.400 0.064 0.000 2.262 4 D HA -0.040 4.603 4.640 0.005 0.000 0.212 4 D C 2.041 178.317 176.300 -0.041 0.000 0.964 4 D CA 1.294 55.297 54.000 0.004 0.000 0.875 4 D CB 0.866 41.678 40.800 0.019 0.000 0.996 4 D HN 0.285 nan 8.370 nan 0.000 0.497 5 V N 1.010 120.921 119.914 -0.006 0.000 2.453 5 V HA -0.145 3.978 4.120 0.005 0.000 0.247 5 V C 2.214 178.322 176.094 0.023 0.000 1.048 5 V CA 1.172 63.435 62.300 -0.061 0.000 1.049 5 V CB -0.572 31.383 31.823 0.220 0.000 0.672 5 V HN 0.432 nan 8.190 nan 0.000 0.457 6 W N 0.250 121.507 121.300 -0.072 0.000 2.402 6 W HA -0.180 4.482 4.660 0.004 0.000 0.286 6 W C 2.329 178.778 176.519 -0.117 0.000 1.221 6 W CA 1.214 58.521 57.345 -0.063 0.000 1.257 6 W CB 0.026 29.462 29.460 -0.041 0.000 1.120 6 W HN 0.258 nan 8.180 nan 0.000 0.551 7 Q N 0.018 119.679 119.800 -0.231 0.000 2.079 7 Q HA -0.180 4.163 4.340 0.005 0.000 0.200 7 Q C 1.863 177.539 176.000 -0.541 0.000 0.974 7 Q CA 1.795 57.351 55.803 -0.411 0.000 0.840 7 Q CB -0.856 27.691 28.738 -0.319 0.000 0.898 7 Q HN 0.510 nan 8.270 nan 0.000 0.430 8 H N 0.075 118.801 119.070 -0.573 0.000 2.293 8 H HA -0.041 4.518 4.556 0.005 0.000 0.300 8 H C 2.118 177.158 175.328 -0.479 0.000 1.082 8 H CA 1.617 57.264 56.048 -0.669 0.000 1.308 8 H CB -0.189 28.721 29.762 -1.420 0.000 1.375 8 H HN 0.138 nan 8.280 nan 0.000 0.495 9 I N 0.368 120.757 120.570 -0.301 0.000 2.151 9 I HA -0.340 3.833 4.170 0.005 0.000 0.243 9 I C 2.464 178.315 176.117 -0.444 0.000 1.080 9 I CA 1.445 62.591 61.300 -0.256 0.000 1.339 9 I CB -0.260 37.650 38.000 -0.150 0.000 1.039 9 I HN 0.229 nan 8.210 nan 0.000 0.409 10 R N 0.003 120.064 120.500 -0.731 0.000 2.083 10 R HA -0.242 4.101 4.340 0.005 0.000 0.237 10 R C 2.356 178.398 176.300 -0.430 0.000 1.137 10 R CA 1.629 57.319 56.100 -0.683 0.000 0.951 10 R CB -0.432 29.386 30.300 -0.803 0.000 0.851 10 R HN 0.272 nan 8.270 nan 0.000 0.434 11 Q N 1.132 120.697 119.800 -0.391 0.000 2.124 11 Q HA -0.163 4.180 4.340 0.005 0.000 0.202 11 Q C 1.514 177.367 176.000 -0.246 0.000 0.977 11 Q CA 1.710 57.337 55.803 -0.294 0.000 0.850 11 Q CB 0.025 28.587 28.738 -0.293 0.000 0.901 11 Q HN 0.360 nan 8.270 nan 0.000 0.429 12 E N -0.733 119.327 120.200 -0.233 0.000 2.072 12 E HA -0.146 4.207 4.350 0.005 0.000 0.191 12 E C 1.856 178.282 176.600 -0.290 0.000 0.985 12 E CA 0.890 57.177 56.400 -0.188 0.000 0.801 12 E CB -0.213 29.427 29.700 -0.100 0.000 0.750 12 E HN 0.463 nan 8.360 nan 0.000 0.452 13 A N 1.677 124.297 122.820 -0.335 0.000 1.908 13 A HA -0.261 4.062 4.320 0.005 0.000 0.218 13 A C 1.966 179.284 177.584 -0.444 0.000 1.181 13 A CA 1.591 53.354 52.037 -0.456 0.000 0.627 13 A CB -0.355 18.460 19.000 -0.308 0.000 0.818 13 A HN 0.053 nan 8.150 nan 0.000 0.445 14 K N -0.781 119.429 120.400 -0.316 0.000 2.032 14 K HA -0.216 4.107 4.320 0.005 0.000 0.209 14 K C 2.199 178.680 176.600 -0.198 0.000 1.048 14 K CA 1.744 57.889 56.287 -0.235 0.000 0.927 14 K CB -0.147 32.244 32.500 -0.181 0.000 0.712 14 K HN 0.741 nan 8.250 nan 0.000 0.441 15 E N 1.036 121.114 120.200 -0.204 0.000 2.028 15 E HA -0.178 4.175 4.350 0.005 0.000 0.191 15 E C 2.050 178.542 176.600 -0.181 0.000 0.988 15 E CA 0.925 57.233 56.400 -0.154 0.000 0.799 15 E CB -0.049 29.572 29.700 -0.132 0.000 0.755 15 E HN 0.171 nan 8.360 nan 0.000 0.447 16 L N 0.597 121.626 121.223 -0.323 0.000 2.081 16 L HA -0.229 4.113 4.340 0.005 0.000 0.212 16 L C 2.654 179.362 176.870 -0.270 0.000 1.080 16 L CA 1.262 55.854 54.840 -0.413 0.000 0.754 16 L CB -0.494 41.014 42.059 -0.919 0.000 0.893 16 L HN 0.264 nan 8.230 nan 0.000 0.433 17 A N -0.256 122.396 122.820 -0.279 0.000 1.897 17 A HA -0.181 4.142 4.320 0.005 0.000 0.215 17 A C 2.177 179.827 177.584 0.110 0.000 1.181 17 A CA 1.380 53.492 52.037 0.126 0.000 0.620 17 A CB -0.365 18.694 19.000 0.097 0.000 0.821 17 A HN 0.430 nan 8.150 nan 0.000 0.443 18 E N 0.020 120.234 120.200 0.022 0.000 2.153 18 E HA -0.172 4.181 4.350 0.005 0.000 0.194 18 E C 1.299 177.927 176.600 0.046 0.000 0.988 18 E CA 1.256 57.678 56.400 0.037 0.000 0.811 18 E CB -0.141 29.561 29.700 0.003 0.000 0.746 18 E HN 0.557 nan 8.360 nan 0.000 0.466 19 N N 0.379 119.101 118.700 0.037 0.000 2.446 19 N HA -0.046 4.697 4.740 0.005 0.000 0.179 19 N C -0.024 175.541 175.510 0.091 0.000 1.054 19 N CA 0.538 53.618 53.050 0.051 0.000 0.905 19 N CB 0.475 38.980 38.487 0.030 0.000 0.973 19 N HN -0.032 nan 8.380 nan 0.000 0.448 20 E N -0.276 120.013 120.200 0.148 0.000 2.675 20 E HA 0.321 4.674 4.350 0.005 0.000 0.236 20 E C -2.164 174.550 176.600 0.190 0.000 1.059 20 E CA -2.274 54.235 56.400 0.182 0.000 0.775 20 E CB 1.194 31.057 29.700 0.272 0.000 1.356 20 E HN -0.076 nan 8.360 nan 0.000 0.403 21 P HA -0.158 nan 4.420 nan 0.000 0.216 21 P C 1.030 178.398 177.300 0.113 0.000 1.150 21 P CA 1.103 64.275 63.100 0.119 0.000 0.843 21 P CB 0.170 31.920 31.700 0.082 0.000 0.787 22 M N -2.298 117.357 119.600 0.092 0.000 2.686 22 M HA 0.044 4.527 4.480 0.005 0.000 0.246 22 M C 1.204 177.540 176.300 0.061 0.000 1.096 22 M CA 0.847 56.187 55.300 0.065 0.000 1.076 22 M CB -0.917 31.707 32.600 0.039 0.000 1.504 22 M HN 0.020 nan 8.290 nan 0.000 0.524 23 L N -1.009 120.276 121.223 0.103 0.000 3.086 23 L HA 0.421 4.764 4.340 0.005 0.000 0.274 23 L C 1.953 178.901 176.870 0.131 0.000 1.184 23 L CA 0.317 55.178 54.840 0.035 0.000 1.002 23 L CB -0.352 41.675 42.059 -0.054 0.000 1.383 23 L HN 0.112 nan 8.230 nan 0.000 0.582 24 A N -0.244 122.740 122.820 0.273 0.000 1.908 24 A HA -0.250 4.073 4.320 0.005 0.000 0.218 24 A C 2.411 180.217 177.584 0.371 0.000 1.181 24 A CA 2.307 54.578 52.037 0.391 0.000 0.627 24 A CB -0.827 18.364 19.000 0.318 0.000 0.818 24 A HN 0.580 nan 8.150 nan 0.000 0.445 25 S N -0.924 114.927 115.700 0.251 0.000 2.359 25 S HA -0.232 4.241 4.470 0.005 0.000 0.224 25 S C 1.849 176.584 174.600 0.225 0.000 1.035 25 S CA 1.592 59.922 58.200 0.216 0.000 1.018 25 S CB -0.871 62.419 63.200 0.150 0.000 0.876 25 S HN 0.601 nan 8.310 nan 0.000 0.448 26 F N 2.064 122.018 119.950 0.007 0.000 2.069 26 F HA 0.010 4.539 4.527 0.005 0.000 0.298 26 F C 1.878 177.644 175.800 -0.057 0.000 1.113 26 F CA 1.195 59.157 58.000 -0.063 0.000 1.214 26 F CB -0.691 38.178 39.000 -0.217 0.000 0.978 26 F HN 0.193 nan 8.300 nan 0.000 0.474 27 F N -0.412 119.599 119.950 0.102 0.000 2.126 27 F HA -0.266 4.264 4.527 0.005 0.000 0.299 27 F C 2.775 178.444 175.800 -0.218 0.000 1.096 27 F CA 1.561 59.490 58.000 -0.120 0.000 1.255 27 F CB -0.743 38.221 39.000 -0.060 0.000 0.997 27 F HN 0.087 nan 8.300 nan 0.000 0.479 28 H N -0.751 118.376 119.070 0.096 0.000 2.357 28 H HA -0.095 4.464 4.556 0.005 0.000 0.301 28 H C 2.449 177.699 175.328 -0.130 0.000 1.082 28 H CA 1.664 57.708 56.048 -0.006 0.000 1.342 28 H CB -0.377 29.390 29.762 0.008 0.000 1.389 28 H HN 0.179 nan 8.280 nan 0.000 0.511 29 S N -0.077 115.598 115.700 -0.042 0.000 2.355 29 S HA -0.133 4.340 4.470 0.005 0.000 0.222 29 S C 2.442 176.718 174.600 -0.540 0.000 1.031 29 S CA 1.876 59.932 58.200 -0.239 0.000 0.993 29 S CB -0.270 62.919 63.200 -0.019 0.000 0.859 29 S HN 0.700 nan 8.310 nan 0.000 0.453 30 T N -0.170 114.178 114.554 -0.345 0.000 2.896 30 T HA 0.216 4.568 4.350 0.005 0.000 0.263 30 T C 1.645 176.406 174.700 0.102 0.000 1.050 30 T CA 0.698 62.679 62.100 -0.199 0.000 1.140 30 T CB -0.238 68.443 68.868 -0.313 0.000 0.877 30 T HN 0.322 nan 8.240 nan 0.000 0.457 31 I N -0.118 120.485 120.570 0.055 0.000 3.744 31 I HA 0.251 4.424 4.170 0.005 0.000 0.240 31 I C 2.295 178.493 176.117 0.135 0.000 1.096 31 I CA -0.083 61.330 61.300 0.189 0.000 1.558 31 I CB -0.092 37.923 38.000 0.025 0.000 1.531 31 I HN 0.032 nan 8.210 nan 0.000 0.459 32 L N 1.824 123.015 121.223 -0.053 0.000 2.129 32 L HA -0.229 4.114 4.340 0.005 0.000 0.212 32 L C 2.355 179.220 176.870 -0.008 0.000 1.087 32 L CA 1.745 56.540 54.840 -0.075 0.000 0.757 32 L CB -0.758 41.169 42.059 -0.221 0.000 0.896 32 L HN 0.414 nan 8.230 nan 0.000 0.434 33 K N -1.602 118.738 120.400 -0.101 0.000 2.426 33 K HA 0.021 4.344 4.320 0.005 0.000 0.193 33 K C 0.458 176.889 176.600 -0.282 0.000 1.028 33 K CA 0.132 56.306 56.287 -0.188 0.000 1.047 33 K CB 0.061 32.388 32.500 -0.288 0.000 0.821 33 K HN 0.244 nan 8.250 nan 0.000 0.513 34 H N 1.122 120.246 119.070 0.089 0.000 2.488 34 H HA 0.167 4.726 4.556 0.005 0.000 0.347 34 H C 0.608 176.061 175.328 0.209 0.000 1.174 34 H CA -0.380 55.731 56.048 0.104 0.000 1.307 34 H CB 1.813 31.618 29.762 0.072 0.000 1.517 34 H HN 0.119 nan 8.280 nan 0.000 0.554 35 Q N 0.901 120.824 119.800 0.205 0.000 2.376 35 Q HA 0.038 4.381 4.340 0.005 0.000 0.206 35 Q C -0.066 175.920 176.000 -0.023 0.000 0.921 35 Q CA 0.487 56.382 55.803 0.153 0.000 0.911 35 Q CB 0.287 29.064 28.738 0.065 0.000 1.032 35 Q HN 0.690 nan 8.270 nan 0.000 0.510 36 N N -1.814 116.597 118.700 -0.482 0.000 2.853 36 N HA 0.140 4.883 4.740 0.005 0.000 0.258 36 N C 0.104 174.651 175.510 -1.605 0.000 1.444 36 N CA -0.629 51.711 53.050 -1.183 0.000 0.837 36 N CB 0.301 38.457 38.487 -0.552 0.000 1.489 36 N HN -0.164 nan 8.380 nan 0.000 0.529 37 L N 0.278 120.669 121.223 -1.388 0.000 2.042 37 L HA 0.184 4.527 4.340 0.005 0.000 0.210 37 L C 1.964 178.589 176.870 -0.408 0.000 1.076 37 L CA 2.507 56.887 54.840 -0.767 0.000 0.749 37 L CB -1.161 40.733 42.059 -0.274 0.000 0.893 37 L HN 0.891 nan 8.230 nan 0.000 0.432 38 G N -1.164 107.431 108.800 -0.343 0.000 2.446 38 G HA2 -0.233 3.730 3.960 0.005 0.000 0.217 38 G HA3 -0.233 3.730 3.960 0.005 0.000 0.217 38 G C 1.530 176.412 174.900 -0.029 0.000 1.168 38 G CA 0.648 45.665 45.100 -0.139 0.000 0.771 38 G HN 0.604 nan 8.290 nan 0.000 0.551 39 G N 1.120 109.811 108.800 -0.181 0.000 2.446 39 G HA2 0.010 3.972 3.960 0.005 0.000 0.217 39 G HA3 0.010 3.972 3.960 0.005 0.000 0.217 39 G C 2.072 176.663 174.900 -0.515 0.000 1.168 39 G CA 1.676 46.641 45.100 -0.226 0.000 0.771 39 G HN 0.672 nan 8.290 nan 0.000 0.551 40 A N 0.227 122.770 122.820 -0.462 0.000 1.898 40 A HA 0.099 4.421 4.320 0.005 0.000 0.216 40 A C 2.371 179.925 177.584 -0.050 0.000 1.181 40 A CA 1.673 53.525 52.037 -0.309 0.000 0.620 40 A CB -0.472 18.581 19.000 0.088 0.000 0.819 40 A HN 0.415 nan 8.150 nan 0.000 0.442 41 L N 0.838 122.075 121.223 0.023 0.000 2.017 41 L HA -0.153 4.190 4.340 0.005 0.000 0.208 41 L C 2.831 179.790 176.870 0.148 0.000 1.073 41 L CA 2.838 57.767 54.840 0.148 0.000 0.745 41 L CB -0.649 41.511 42.059 0.169 0.000 0.894 41 L HN 0.519 nan 8.230 nan 0.000 0.432 42 S N -1.776 114.010 115.700 0.143 0.000 2.383 42 S HA -0.282 4.191 4.470 0.005 0.000 0.227 42 S C 2.153 176.749 174.600 -0.007 0.000 1.026 42 S CA 1.166 59.369 58.200 0.004 0.000 0.981 42 S CB -1.259 61.869 63.200 -0.120 0.000 0.818 42 S HN 0.582 nan 8.310 nan 0.000 0.472 43 Y N 2.164 122.382 120.300 -0.137 0.000 2.145 43 Y HA -0.003 4.550 4.550 0.005 0.000 0.286 43 Y C 2.058 177.940 175.900 -0.029 0.000 1.145 43 Y CA 1.495 59.541 58.100 -0.089 0.000 1.148 43 Y CB -0.508 37.858 38.460 -0.158 0.000 0.981 43 Y HN 0.223 nan 8.280 nan 0.000 0.507 44 L N -0.442 120.867 121.223 0.144 0.000 2.017 44 L HA -0.267 4.076 4.340 0.005 0.000 0.208 44 L C 2.477 179.319 176.870 -0.046 0.000 1.073 44 L CA 1.503 56.378 54.840 0.058 0.000 0.745 44 L CB -0.591 41.524 42.059 0.092 0.000 0.894 44 L HN 0.318 nan 8.230 nan 0.000 0.432 45 L N -0.948 120.270 121.223 -0.010 0.000 2.056 45 L HA -0.179 4.164 4.340 0.005 0.000 0.207 45 L C 2.865 179.726 176.870 -0.016 0.000 1.078 45 L CA 1.071 55.924 54.840 0.021 0.000 0.749 45 L CB -0.891 41.199 42.059 0.053 0.000 0.901 45 L HN 0.248 nan 8.230 nan 0.000 0.433 46 A N 0.487 123.262 122.820 -0.075 0.000 1.883 46 A HA -0.234 4.089 4.320 0.005 0.000 0.217 46 A C 2.116 179.634 177.584 -0.110 0.000 1.186 46 A CA 1.998 53.979 52.037 -0.093 0.000 0.624 46 A CB -0.643 18.284 19.000 -0.121 0.000 0.822 46 A HN 0.442 nan 8.150 nan 0.000 0.444 47 N N -0.180 118.412 118.700 -0.181 0.000 2.120 47 N HA -0.132 4.611 4.740 0.005 0.000 0.188 47 N C 1.679 177.152 175.510 -0.062 0.000 1.024 47 N CA 1.583 54.538 53.050 -0.158 0.000 0.852 47 N CB -0.268 38.069 38.487 -0.251 0.000 1.003 47 N HN 0.576 nan 8.380 nan 0.000 0.424 48 K N 0.516 120.904 120.400 -0.020 0.000 2.103 48 K HA 0.062 4.384 4.320 0.005 0.000 0.204 48 K C 1.840 178.390 176.600 -0.084 0.000 1.052 48 K CA 0.609 56.916 56.287 0.033 0.000 0.945 48 K CB 0.024 32.654 32.500 0.217 0.000 0.722 48 K HN 0.116 nan 8.250 nan 0.000 0.443 49 L N 0.784 121.953 121.223 -0.089 0.000 2.558 49 L HA 0.128 4.471 4.340 0.005 0.000 0.225 49 L C 0.835 177.649 176.870 -0.092 0.000 1.128 49 L CA -0.562 54.187 54.840 -0.152 0.000 0.868 49 L CB -0.144 41.857 42.059 -0.096 0.000 1.006 49 L HN 0.031 nan 8.230 nan 0.000 0.454 50 A N 1.536 124.320 122.820 -0.060 0.000 2.507 50 A HA 0.308 4.631 4.320 0.005 0.000 0.235 50 A C 0.038 177.605 177.584 -0.027 0.000 1.070 50 A CA 0.180 52.198 52.037 -0.032 0.000 0.768 50 A CB -0.091 18.887 19.000 -0.038 0.000 1.011 50 A HN 0.595 nan 8.150 nan 0.000 0.502 51 N N -0.303 118.397 118.700 -0.001 0.000 2.934 51 N HA 0.525 5.268 4.740 0.005 0.000 0.253 51 N C -2.843 172.675 175.510 0.013 0.000 1.466 51 N CA -1.396 51.656 53.050 0.003 0.000 0.858 51 N CB 0.749 39.240 38.487 0.007 0.000 1.459 51 N HN 0.085 nan 8.380 nan 0.000 0.532 52 P HA -0.055 nan 4.420 nan 0.000 0.216 52 P C 0.785 178.094 177.300 0.014 0.000 1.153 52 P CA 1.284 64.390 63.100 0.010 0.000 0.858 52 P CB 0.154 31.859 31.700 0.009 0.000 0.789 53 I N -2.648 117.938 120.570 0.027 0.000 2.333 53 I HA -0.066 4.106 4.170 0.005 0.000 0.246 53 I C 1.164 177.290 176.117 0.014 0.000 1.106 53 I CA 1.020 62.333 61.300 0.023 0.000 1.411 53 I CB -0.213 37.810 38.000 0.038 0.000 1.082 53 I HN -0.092 nan 8.210 nan 0.000 0.420 54 M N 1.750 121.376 119.600 0.043 0.000 2.065 54 M HA 0.394 4.877 4.480 0.005 0.000 0.332 54 M C -2.511 173.805 176.300 0.027 0.000 0.988 54 M CA -2.052 53.264 55.300 0.026 0.000 0.944 54 M CB 0.499 33.138 32.600 0.066 0.000 1.357 54 M HN -0.280 nan 8.290 nan 0.000 0.388 55 P HA 0.090 nan 4.420 nan 0.000 0.270 55 P C 0.638 177.929 177.300 -0.015 0.000 1.227 55 P CA 0.174 63.271 63.100 -0.005 0.000 0.788 55 P CB 0.745 32.440 31.700 -0.008 0.000 0.926 56 A N 1.751 124.552 122.820 -0.032 0.000 1.978 56 A HA -0.210 4.113 4.320 0.005 0.000 0.220 56 A C 2.050 179.603 177.584 -0.051 0.000 1.170 56 A CA 1.611 53.613 52.037 -0.059 0.000 0.636 56 A CB -1.568 17.372 19.000 -0.099 0.000 0.810 56 A HN 0.654 nan 8.150 nan 0.000 0.448 57 I N -0.751 119.801 120.570 -0.031 0.000 2.252 57 I HA -0.190 3.982 4.170 0.005 0.000 0.245 57 I C 2.327 178.430 176.117 -0.023 0.000 1.102 57 I CA 1.739 63.027 61.300 -0.019 0.000 1.385 57 I CB 0.002 37.999 38.000 -0.005 0.000 1.064 57 I HN 0.268 nan 8.210 nan 0.000 0.414 58 S N 0.862 116.548 115.700 -0.023 0.000 2.371 58 S HA -0.049 4.423 4.470 0.005 0.000 0.224 58 S C 1.880 176.462 174.600 -0.030 0.000 1.029 58 S CA 0.973 59.156 58.200 -0.028 0.000 0.978 58 S CB -0.281 62.900 63.200 -0.032 0.000 0.833 58 S HN 0.393 nan 8.310 nan 0.000 0.466 59 L N 1.109 122.320 121.223 -0.019 0.000 2.083 59 L HA -0.085 4.258 4.340 0.005 0.000 0.209 59 L C 2.768 179.609 176.870 -0.048 0.000 1.083 59 L CA 1.173 56.007 54.840 -0.011 0.000 0.752 59 L CB -0.358 41.702 42.059 0.002 0.000 0.899 59 L HN 0.245 nan 8.230 nan 0.000 0.433 60 R N 0.146 120.610 120.500 -0.060 0.000 2.120 60 R HA -0.208 4.135 4.340 0.005 0.000 0.234 60 R C 2.134 178.383 176.300 -0.085 0.000 1.123 60 R CA 1.468 57.519 56.100 -0.081 0.000 0.975 60 R CB -0.046 30.221 30.300 -0.056 0.000 0.866 60 R HN 0.376 nan 8.270 nan 0.000 0.446 61 E N 0.250 120.416 120.200 -0.058 0.000 2.085 61 E HA -0.202 4.151 4.350 0.005 0.000 0.194 61 E C 1.936 178.497 176.600 -0.066 0.000 0.994 61 E CA 1.449 57.818 56.400 -0.052 0.000 0.801 61 E CB -0.034 29.644 29.700 -0.037 0.000 0.743 61 E HN 0.363 nan 8.360 nan 0.000 0.453 62 I N 0.582 121.113 120.570 -0.065 0.000 2.179 62 I HA -0.288 3.885 4.170 0.005 0.000 0.242 62 I C 2.239 178.292 176.117 -0.107 0.000 1.088 62 I CA 1.009 62.274 61.300 -0.059 0.000 1.357 62 I CB -0.206 37.776 38.000 -0.031 0.000 1.051 62 I HN 0.172 nan 8.210 nan 0.000 0.409 63 I N 0.332 120.793 120.570 -0.182 0.000 2.252 63 I HA -0.243 3.930 4.170 0.005 0.000 0.245 63 I C 2.406 178.193 176.117 -0.550 0.000 1.102 63 I CA 1.367 62.435 61.300 -0.388 0.000 1.385 63 I CB -0.503 37.234 38.000 -0.438 0.000 1.064 63 I HN 0.248 nan 8.210 nan 0.000 0.414 64 E N 0.925 120.925 120.200 -0.333 0.000 2.106 64 E HA -0.217 4.136 4.350 0.005 0.000 0.192 64 E C 2.386 178.916 176.600 -0.116 0.000 0.984 64 E CA 1.482 57.745 56.400 -0.227 0.000 0.806 64 E CB -0.109 29.526 29.700 -0.109 0.000 0.750 64 E HN 0.659 nan 8.360 nan 0.000 0.458 65 E N 1.342 121.490 120.200 -0.087 0.000 2.077 65 E HA -0.095 4.257 4.350 0.005 0.000 0.193 65 E C 2.016 178.619 176.600 0.006 0.000 0.989 65 E CA 1.260 57.647 56.400 -0.021 0.000 0.800 65 E CB -0.679 29.018 29.700 -0.005 0.000 0.746 65 E HN 0.305 nan 8.360 nan 0.000 0.452 66 A N -0.271 122.537 122.820 -0.019 0.000 1.877 66 A HA -0.085 4.238 4.320 0.005 0.000 0.216 66 A C 2.307 179.873 177.584 -0.030 0.000 1.186 66 A CA 1.612 53.654 52.037 0.009 0.000 0.620 66 A CB -0.789 18.229 19.000 0.029 0.000 0.822 66 A HN 0.672 nan 8.150 nan 0.000 0.443 67 Y N -0.652 119.564 120.300 -0.140 0.000 2.274 67 Y HA -0.248 4.304 4.550 0.005 0.000 0.290 67 Y C 2.828 178.645 175.900 -0.137 0.000 1.145 67 Y CA 1.127 59.134 58.100 -0.155 0.000 1.203 67 Y CB -0.085 38.307 38.460 -0.114 0.000 0.984 67 Y HN 0.515 nan 8.280 nan 0.000 0.533 68 Q N 0.187 120.024 119.800 0.062 0.000 2.083 68 Q HA -0.144 4.199 4.340 0.005 0.000 0.198 68 Q C 2.051 178.048 176.000 -0.005 0.000 0.969 68 Q CA 1.624 57.439 55.803 0.019 0.000 0.838 68 Q CB 0.023 28.770 28.738 0.016 0.000 0.900 68 Q HN 0.287 nan 8.270 nan 0.000 0.436 69 S N 0.826 116.521 115.700 -0.010 0.000 2.436 69 S HA -0.022 4.451 4.470 0.005 0.000 0.228 69 S C 0.591 175.139 174.600 -0.086 0.000 1.014 69 S CA 0.604 58.815 58.200 0.018 0.000 0.950 69 S CB 0.112 63.419 63.200 0.178 0.000 0.784 69 S HN 0.312 nan 8.310 nan 0.000 0.504 70 N N 0.231 118.762 118.700 -0.282 0.000 2.710 70 N HA 0.306 5.049 4.740 0.005 0.000 0.244 70 N C -2.843 172.523 175.510 -0.240 0.000 1.321 70 N CA -1.748 51.104 53.050 -0.330 0.000 0.758 70 N CB 1.177 39.216 38.487 -0.747 0.000 1.284 70 N HN -0.186 nan 8.380 nan 0.000 0.530 71 P HA -0.119 nan 4.420 nan 0.000 0.219 71 P C 1.176 178.372 177.300 -0.174 0.000 1.146 71 P CA 1.205 64.217 63.100 -0.146 0.000 0.808 71 P CB 0.253 31.894 31.700 -0.098 0.000 0.779 72 S N -1.091 114.526 115.700 -0.138 0.000 2.442 72 S HA -0.150 4.323 4.470 0.005 0.000 0.236 72 S C 1.870 176.384 174.600 -0.143 0.000 1.007 72 S CA 0.867 58.997 58.200 -0.116 0.000 0.965 72 S CB -1.579 61.582 63.200 -0.066 0.000 0.773 72 S HN 0.121 nan 8.310 nan 0.000 0.504 73 I N 1.501 121.957 120.570 -0.191 0.000 2.208 73 I HA -0.208 3.965 4.170 0.005 0.000 0.245 73 I C 2.328 178.276 176.117 -0.281 0.000 1.097 73 I CA 1.533 62.716 61.300 -0.196 0.000 1.363 73 I CB -0.523 37.366 38.000 -0.185 0.000 1.051 73 I HN 0.307 nan 8.210 nan 0.000 0.413 74 I N 0.400 120.711 120.570 -0.431 0.000 2.226 74 I HA -0.305 3.868 4.170 0.005 0.000 0.245 74 I C 2.153 178.151 176.117 -0.199 0.000 1.100 74 I CA 1.390 62.432 61.300 -0.429 0.000 1.374 74 I CB -0.554 37.156 38.000 -0.485 0.000 1.057 74 I HN 0.249 nan 8.210 nan 0.000 0.413 75 D N 0.552 120.859 120.400 -0.154 0.000 2.149 75 D HA -0.189 4.454 4.640 0.005 0.000 0.198 75 D C 2.281 178.551 176.300 -0.050 0.000 0.990 75 D CA 1.496 55.445 54.000 -0.085 0.000 0.839 75 D CB -0.156 40.593 40.800 -0.085 0.000 0.948 75 D HN 0.422 nan 8.370 nan 0.000 0.460 76 C N 1.136 120.404 119.300 -0.055 0.000 2.411 76 C HA -0.102 4.361 4.460 0.005 0.000 0.279 76 C C 2.938 177.955 174.990 0.044 0.000 1.288 76 C CA 0.746 59.765 59.018 0.002 0.000 1.764 76 C CB -0.964 26.781 27.740 0.009 0.000 1.974 76 C HN 0.364 nan 8.230 nan 0.000 0.498 77 A N 0.508 123.339 122.820 0.018 0.000 1.873 77 A HA 0.097 4.420 4.320 0.005 0.000 0.215 77 A C 2.398 180.131 177.584 0.248 0.000 1.186 77 A CA 1.967 54.081 52.037 0.129 0.000 0.616 77 A CB -0.989 18.052 19.000 0.068 0.000 0.823 77 A HN 0.553 nan 8.150 nan 0.000 0.442 78 A N -1.014 121.895 122.820 0.149 0.000 1.940 78 A HA -0.210 4.113 4.320 0.005 0.000 0.219 78 A C 2.257 179.938 177.584 0.162 0.000 1.176 78 A CA 1.773 53.911 52.037 0.168 0.000 0.631 78 A CB -1.310 17.763 19.000 0.122 0.000 0.814 78 A HN 0.602 nan 8.150 nan 0.000 0.446 79 C N -0.583 118.789 119.300 0.121 0.000 2.432 79 C HA -0.049 4.414 4.460 0.005 0.000 0.280 79 C C 2.187 177.267 174.990 0.150 0.000 1.353 79 C CA 1.004 60.095 59.018 0.122 0.000 1.766 79 C CB -1.108 26.686 27.740 0.090 0.000 1.924 79 C HN 0.579 nan 8.230 nan 0.000 0.509 80 D N 0.708 121.221 120.400 0.188 0.000 2.162 80 D HA 0.031 4.674 4.640 0.005 0.000 0.203 80 D C 1.963 178.350 176.300 0.144 0.000 0.967 80 D CA 0.856 54.981 54.000 0.209 0.000 0.840 80 D CB -0.249 40.737 40.800 0.310 0.000 0.972 80 D HN 0.426 nan 8.370 nan 0.000 0.482 81 I N 0.684 121.319 120.570 0.108 0.000 2.226 81 I HA -0.280 3.893 4.170 0.005 0.000 0.245 81 I C 2.553 178.608 176.117 -0.103 0.000 1.100 81 I CA 1.006 62.235 61.300 -0.119 0.000 1.374 81 I CB -0.201 37.766 38.000 -0.054 0.000 1.057 81 I HN -0.004 nan 8.210 nan 0.000 0.413 82 Q N 1.041 120.827 119.800 -0.024 0.000 2.030 82 Q HA -0.247 4.096 4.340 0.005 0.000 0.204 82 Q C 2.370 178.366 176.000 -0.006 0.000 0.986 82 Q CA 2.287 58.032 55.803 -0.097 0.000 0.843 82 Q CB -0.170 28.580 28.738 0.020 0.000 0.904 82 Q HN 0.532 nan 8.270 nan 0.000 0.420 83 A N -0.194 122.645 122.820 0.032 0.000 1.873 83 A HA -0.206 4.117 4.320 0.005 0.000 0.218 83 A C 2.245 179.763 177.584 -0.110 0.000 1.193 83 A CA 1.910 53.930 52.037 -0.027 0.000 0.629 83 A CB -1.056 17.939 19.000 -0.009 0.000 0.826 83 A HN 0.337 nan 8.150 nan 0.000 0.447 84 V N -0.285 119.574 119.914 -0.091 0.000 2.343 84 V HA -0.257 3.866 4.120 0.005 0.000 0.247 84 V C 2.600 178.610 176.094 -0.141 0.000 1.051 84 V CA 2.179 64.409 62.300 -0.115 0.000 1.036 84 V CB -0.821 30.932 31.823 -0.117 0.000 0.654 84 V HN 0.565 nan 8.190 nan 0.000 0.451 85 R N -0.077 120.322 120.500 -0.169 0.000 2.112 85 R HA -0.223 4.120 4.340 0.005 0.000 0.242 85 R C 2.245 178.471 176.300 -0.124 0.000 1.137 85 R CA 2.225 58.188 56.100 -0.228 0.000 0.944 85 R CB -0.318 29.698 30.300 -0.472 0.000 0.857 85 R HN 0.859 nan 8.270 nan 0.000 0.435 86 H N -2.028 116.908 119.070 -0.224 0.000 2.652 86 H HA 0.201 4.760 4.556 0.005 0.000 0.274 86 H C 1.003 176.272 175.328 -0.099 0.000 1.021 86 H CA -0.148 55.806 56.048 -0.158 0.000 1.187 86 H CB 0.199 29.869 29.762 -0.152 0.000 1.505 86 H HN 0.076 nan 8.280 nan 0.000 0.530 87 R N 0.626 120.914 120.500 -0.353 0.000 2.310 87 R HA 0.064 4.407 4.340 0.005 0.000 0.202 87 R C -0.486 175.728 176.300 -0.144 0.000 0.933 87 R CA 0.145 56.079 56.100 -0.276 0.000 1.054 87 R CB 0.443 30.591 30.300 -0.254 0.000 0.985 87 R HN 0.177 nan 8.270 nan 0.000 0.489 88 D N 0.186 120.515 120.400 -0.118 0.000 2.469 88 D HA 0.193 4.836 4.640 0.005 0.000 0.251 88 D C -1.965 174.298 176.300 -0.062 0.000 1.173 88 D CA -2.298 51.651 54.000 -0.086 0.000 0.882 88 D CB 2.096 42.839 40.800 -0.096 0.000 1.129 88 D HN -0.214 nan 8.370 nan 0.000 0.549 89 P HA -0.236 nan 4.420 nan 0.000 0.216 89 P C 1.090 178.374 177.300 -0.027 0.000 1.167 89 P CA 1.937 65.020 63.100 -0.027 0.000 0.933 89 P CB 0.288 31.978 31.700 -0.018 0.000 0.793 90 A N -0.909 121.896 122.820 -0.025 0.000 1.933 90 A HA -0.082 4.241 4.320 0.005 0.000 0.218 90 A C 1.185 178.755 177.584 -0.023 0.000 1.175 90 A CA 1.048 53.074 52.037 -0.018 0.000 0.628 90 A CB -1.362 17.631 19.000 -0.011 0.000 0.814 90 A HN 0.115 nan 8.150 nan 0.000 0.444 91 V N 1.293 121.182 119.914 -0.042 0.000 2.397 91 V HA 0.063 4.186 4.120 0.005 0.000 0.262 91 V C 0.677 176.728 176.094 -0.070 0.000 1.047 91 V CA 0.506 62.776 62.300 -0.050 0.000 1.003 91 V CB 0.232 32.009 31.823 -0.078 0.000 1.037 91 V HN 0.639 nan 8.190 nan 0.000 0.480 92 E N 3.729 123.904 120.200 -0.043 0.000 2.434 92 E HA 0.274 4.627 4.350 0.005 0.000 0.207 92 E C 0.051 176.624 176.600 -0.045 0.000 0.929 92 E CA -0.109 56.259 56.400 -0.054 0.000 1.001 92 E CB 0.577 30.270 29.700 -0.011 0.000 1.016 92 E HN 0.554 nan 8.360 nan 0.000 0.502 93 L N 0.892 122.122 121.223 0.011 0.000 2.312 93 L HA 0.174 4.516 4.340 0.005 0.000 0.281 93 L C 0.321 177.236 176.870 0.075 0.000 1.070 93 L CA -0.574 54.322 54.840 0.095 0.000 0.805 93 L CB 0.640 42.777 42.059 0.130 0.000 1.174 93 L HN 0.186 nan 8.230 nan 0.000 0.434 94 W N 0.454 121.734 121.300 -0.033 0.000 2.402 94 W HA -0.162 4.501 4.660 0.005 0.000 0.286 94 W C 2.661 179.139 176.519 -0.069 0.000 1.221 94 W CA 1.056 58.367 57.345 -0.058 0.000 1.257 94 W CB -0.505 28.930 29.460 -0.041 0.000 1.120 94 W HN 0.703 nan 8.180 nan 0.000 0.551 95 S N -1.741 114.075 115.700 0.194 0.000 2.489 95 S HA -0.092 4.381 4.470 0.005 0.000 0.228 95 S C 1.583 176.192 174.600 0.016 0.000 0.995 95 S CA 1.373 59.623 58.200 0.084 0.000 0.934 95 S CB -0.825 62.414 63.200 0.065 0.000 0.771 95 S HN 0.152 nan 8.310 nan 0.000 0.522 96 T N 3.681 118.279 114.554 0.073 0.000 2.708 96 T HA 0.006 4.358 4.350 0.005 0.000 0.266 96 T C -0.708 173.990 174.700 -0.004 0.000 1.037 96 T CA 1.617 63.805 62.100 0.145 0.000 1.146 96 T CB -1.294 67.690 68.868 0.193 0.000 0.865 96 T HN 0.437 nan 8.240 nan 0.000 0.435 97 P HA 0.009 nan 4.420 nan 0.000 0.216 97 P C 1.659 178.568 177.300 -0.652 0.000 1.153 97 P CA 0.468 63.302 63.100 -0.443 0.000 0.844 97 P CB -0.165 31.163 31.700 -0.619 0.000 0.787 98 L N -0.814 120.083 121.223 -0.542 0.000 2.012 98 L HA -0.150 4.193 4.340 0.005 0.000 0.210 98 L C 2.096 179.082 176.870 0.194 0.000 1.073 98 L CA 1.979 56.719 54.840 -0.167 0.000 0.748 98 L CB -1.392 40.675 42.059 0.013 0.000 0.891 98 L HN -0.132 nan 8.230 nan 0.000 0.431 99 L N -2.202 118.999 121.223 -0.037 0.000 2.127 99 L HA -0.110 4.233 4.340 0.005 0.000 0.203 99 L C 1.924 178.823 176.870 0.048 0.000 1.080 99 L CA 1.185 55.949 54.840 -0.127 0.000 0.768 99 L CB -0.420 41.210 42.059 -0.714 0.000 0.924 99 L HN 0.287 nan 8.230 nan 0.000 0.444 100 Y N -1.480 118.988 120.300 0.279 0.000 2.467 100 Y HA 0.298 4.851 4.550 0.004 0.000 0.259 100 Y C 0.737 176.673 175.900 0.061 0.000 1.084 100 Y CA -0.699 57.535 58.100 0.223 0.000 1.275 100 Y CB 0.368 38.916 38.460 0.147 0.000 1.208 100 Y HN -0.121 nan 8.280 nan 0.000 0.511 101 L N 3.720 124.932 121.223 -0.018 0.000 2.325 101 L HA 0.166 4.509 4.340 0.005 0.000 0.284 101 L C 1.387 178.056 176.870 -0.334 0.000 1.089 101 L CA -0.171 54.602 54.840 -0.111 0.000 0.836 101 L CB 1.043 43.046 42.059 -0.094 0.000 1.184 101 L HN 0.292 nan 8.230 nan 0.000 0.444 102 K N 2.198 122.531 120.400 -0.113 0.000 2.280 102 K HA -0.091 4.232 4.320 0.005 0.000 0.202 102 K C 1.586 178.046 176.600 -0.234 0.000 1.047 102 K CA 1.287 57.467 56.287 -0.177 0.000 0.942 102 K CB -0.086 32.484 32.500 0.118 0.000 0.739 102 K HN 0.691 nan 8.250 nan 0.000 0.457 103 G N 0.959 109.723 108.800 -0.059 0.000 2.403 103 G HA2 -0.237 3.726 3.960 0.005 0.000 0.216 103 G HA3 -0.237 3.726 3.960 0.005 0.000 0.216 103 G C 1.235 176.081 174.900 -0.091 0.000 1.154 103 G CA 0.429 45.556 45.100 0.044 0.000 0.784 103 G HN 0.387 nan 8.290 nan 0.000 0.538 104 F N 1.434 121.215 119.950 -0.281 0.000 2.102 104 F HA -0.047 4.483 4.527 0.004 0.000 0.298 104 F C 2.608 178.248 175.800 -0.266 0.000 1.105 104 F CA 1.954 59.783 58.000 -0.284 0.000 1.239 104 F CB -0.492 38.331 39.000 -0.296 0.000 0.991 104 F HN 0.328 nan 8.300 nan 0.000 0.474 105 H N -0.520 118.365 119.070 -0.308 0.000 2.387 105 H HA -0.063 4.496 4.556 0.005 0.000 0.299 105 H C 2.386 177.398 175.328 -0.528 0.000 1.090 105 H CA 0.837 56.556 56.048 -0.549 0.000 1.332 105 H CB -0.352 28.882 29.762 -0.879 0.000 1.386 105 H HN 0.389 nan 8.280 nan 0.000 0.516 106 A N 1.001 123.583 122.820 -0.397 0.000 1.902 106 A HA -0.145 4.178 4.320 0.005 0.000 0.217 106 A C 2.355 179.916 177.584 -0.038 0.000 1.181 106 A CA 1.406 53.436 52.037 -0.011 0.000 0.623 106 A CB -0.622 18.444 19.000 0.111 0.000 0.818 106 A HN 0.316 nan 8.150 nan 0.000 0.443 107 I N -0.630 119.788 120.570 -0.253 0.000 2.163 107 I HA -0.255 3.918 4.170 0.005 0.000 0.240 107 I C 2.650 178.703 176.117 -0.106 0.000 1.081 107 I CA 1.200 62.337 61.300 -0.272 0.000 1.353 107 I CB -0.380 37.320 38.000 -0.500 0.000 1.054 107 I HN 0.263 nan 8.210 nan 0.000 0.407 108 Q N 0.494 120.115 119.800 -0.299 0.000 2.135 108 Q HA -0.156 4.187 4.340 0.005 0.000 0.204 108 Q C 2.410 178.388 176.000 -0.036 0.000 0.981 108 Q CA 1.654 57.323 55.803 -0.223 0.000 0.856 108 Q CB -0.772 27.718 28.738 -0.414 0.000 0.902 108 Q HN 0.413 nan 8.270 nan 0.000 0.425 109 S N 0.391 116.106 115.700 0.024 0.000 2.356 109 S HA -0.162 4.310 4.470 0.005 0.000 0.223 109 S C 1.708 176.357 174.600 0.082 0.000 1.032 109 S CA 1.193 59.456 58.200 0.104 0.000 1.005 109 S CB -0.497 62.837 63.200 0.223 0.000 0.867 109 S HN 0.555 nan 8.310 nan 0.000 0.449 110 Y N 2.832 123.142 120.300 0.017 0.000 2.151 110 Y HA -0.197 4.356 4.550 0.005 0.000 0.284 110 Y C 2.140 178.072 175.900 0.054 0.000 1.166 110 Y CA 1.574 59.683 58.100 0.015 0.000 1.163 110 Y CB -0.430 38.007 38.460 -0.038 0.000 0.974 110 Y HN 0.057 nan 8.280 nan 0.000 0.511 111 R N 0.273 120.503 120.500 -0.450 0.000 2.127 111 R HA -0.150 4.193 4.340 0.005 0.000 0.238 111 R C 2.252 178.445 176.300 -0.179 0.000 1.134 111 R CA 1.956 57.794 56.100 -0.438 0.000 0.975 111 R CB -0.517 29.724 30.300 -0.098 0.000 0.865 111 R HN 0.464 nan 8.270 nan 0.000 0.447 112 I N 0.352 120.885 120.570 -0.061 0.000 2.202 112 I HA -0.260 3.913 4.170 0.005 0.000 0.242 112 I C 2.728 178.876 176.117 0.053 0.000 1.091 112 I CA 1.742 63.073 61.300 0.051 0.000 1.368 112 I CB -0.647 37.385 38.000 0.053 0.000 1.058 112 I HN 0.299 nan 8.210 nan 0.000 0.410 113 T N -2.209 112.332 114.554 -0.021 0.000 2.867 113 T HA -0.274 4.079 4.350 0.005 0.000 0.268 113 T C 1.866 176.591 174.700 0.041 0.000 1.057 113 T CA 1.652 63.766 62.100 0.023 0.000 1.136 113 T CB -0.550 68.328 68.868 0.017 0.000 0.874 113 T HN 0.416 nan 8.240 nan 0.000 0.466 114 H N -0.238 118.698 119.070 -0.223 0.000 2.357 114 H HA -0.003 4.556 4.556 0.005 0.000 0.301 114 H C 1.983 177.347 175.328 0.060 0.000 1.082 114 H CA 1.683 57.649 56.048 -0.135 0.000 1.342 114 H CB -0.720 28.808 29.762 -0.389 0.000 1.389 114 H HN 0.455 nan 8.280 nan 0.000 0.511 115 Y N 0.612 120.876 120.300 -0.060 0.000 2.128 115 Y HA -0.197 4.356 4.550 0.004 0.000 0.284 115 Y C 2.201 178.080 175.900 -0.034 0.000 1.154 115 Y CA 1.788 59.855 58.100 -0.055 0.000 1.149 115 Y CB -0.542 37.918 38.460 0.001 0.000 0.976 115 Y HN 0.241 nan 8.280 nan 0.000 0.505 116 L N -1.158 120.052 121.223 -0.022 0.000 2.046 116 L HA -0.267 4.076 4.340 0.005 0.000 0.208 116 L C 2.548 179.389 176.870 -0.047 0.000 1.077 116 L CA 1.443 56.242 54.840 -0.069 0.000 0.747 116 L CB -0.809 41.282 42.059 0.052 0.000 0.896 116 L HN 0.510 nan 8.230 nan 0.000 0.432 117 W N 1.379 122.581 121.300 -0.163 0.000 2.374 117 W HA -0.188 4.475 4.660 0.005 0.000 0.288 117 W C 1.959 178.369 176.519 -0.181 0.000 1.218 117 W CA 1.288 58.555 57.345 -0.131 0.000 1.245 117 W CB -0.181 29.238 29.460 -0.070 0.000 1.126 117 W HN 0.296 nan 8.180 nan 0.000 0.545 118 N N 0.380 119.031 118.700 -0.083 0.000 2.396 118 N HA -0.120 4.622 4.740 0.005 0.000 0.180 118 N C 1.360 176.717 175.510 -0.254 0.000 1.028 118 N CA 1.087 54.030 53.050 -0.177 0.000 0.893 118 N CB -0.467 37.879 38.487 -0.235 0.000 0.967 118 N HN 0.464 nan 8.380 nan 0.000 0.440 119 Q N 0.115 119.722 119.800 -0.322 0.000 2.320 119 Q HA 0.111 4.454 4.340 0.005 0.000 0.201 119 Q C -0.332 175.526 176.000 -0.236 0.000 0.910 119 Q CA -0.227 55.398 55.803 -0.297 0.000 0.946 119 Q CB 0.071 28.602 28.738 -0.346 0.000 1.062 119 Q HN 0.181 nan 8.270 nan 0.000 0.503 120 N N 1.229 119.760 118.700 -0.281 0.000 2.747 120 N HA -0.177 4.565 4.740 0.005 0.000 0.249 120 N C -1.103 174.248 175.510 -0.264 0.000 1.107 120 N CA 0.463 53.319 53.050 -0.323 0.000 0.707 120 N CB -0.482 37.856 38.487 -0.248 0.000 1.054 120 N HN 0.222 nan 8.380 nan 0.000 0.555 121 R N 0.453 120.823 120.500 -0.216 0.000 3.752 121 R HA 0.187 4.529 4.340 0.005 0.000 0.291 121 R C 0.968 177.211 176.300 -0.095 0.000 1.433 121 R CA -0.428 55.593 56.100 -0.133 0.000 1.518 121 R CB 0.368 30.615 30.300 -0.089 0.000 1.413 121 R HN 0.283 nan 8.270 nan 0.000 0.676 122 K N 0.347 120.636 120.400 -0.185 0.000 2.097 122 K HA -0.133 4.190 4.320 0.005 0.000 0.205 122 K C 2.017 178.656 176.600 0.065 0.000 1.050 122 K CA 1.814 58.026 56.287 -0.124 0.000 0.938 122 K CB 0.112 32.347 32.500 -0.442 0.000 0.718 122 K HN 0.295 nan 8.250 nan 0.000 0.442 123 S N 1.527 117.236 115.700 0.016 0.000 2.368 123 S HA -0.143 4.330 4.470 0.005 0.000 0.225 123 S C 2.000 176.658 174.600 0.097 0.000 1.030 123 S CA 0.821 59.055 58.200 0.057 0.000 0.999 123 S CB -0.411 62.797 63.200 0.012 0.000 0.844 123 S HN 0.124 nan 8.310 nan 0.000 0.459 124 L N 2.091 123.354 121.223 0.066 0.000 2.093 124 L HA 0.249 4.592 4.340 0.005 0.000 0.208 124 L C 2.674 179.638 176.870 0.157 0.000 1.085 124 L CA 1.408 56.305 54.840 0.096 0.000 0.755 124 L CB -1.409 40.675 42.059 0.041 0.000 0.904 124 L HN 0.398 nan 8.230 nan 0.000 0.435 125 A N -0.959 121.957 122.820 0.160 0.000 1.930 125 A HA -0.103 4.220 4.320 0.005 0.000 0.217 125 A C 2.220 179.893 177.584 0.149 0.000 1.175 125 A CA 1.543 53.693 52.037 0.187 0.000 0.627 125 A CB -0.616 18.592 19.000 0.346 0.000 0.815 125 A HN 0.453 nan 8.150 nan 0.000 0.443 126 L N -2.160 119.171 121.223 0.180 0.000 2.109 126 L HA -0.136 4.207 4.340 0.005 0.000 0.207 126 L C 2.566 179.494 176.870 0.096 0.000 1.086 126 L CA 1.475 56.385 54.840 0.117 0.000 0.760 126 L CB -0.653 41.501 42.059 0.158 0.000 0.910 126 L HN 0.580 nan 8.230 nan 0.000 0.437 127 Y N 1.015 121.334 120.300 0.031 0.000 2.145 127 Y HA -0.241 4.312 4.550 0.005 0.000 0.286 127 Y C 2.325 178.226 175.900 0.003 0.000 1.145 127 Y CA 1.564 59.671 58.100 0.012 0.000 1.148 127 Y CB -0.187 38.276 38.460 0.006 0.000 0.981 127 Y HN -0.023 nan 8.280 nan 0.000 0.507 128 L N 0.157 121.384 121.223 0.008 0.000 2.027 128 L HA -0.241 4.102 4.340 0.005 0.000 0.206 128 L C 2.717 179.529 176.870 -0.098 0.000 1.074 128 L CA 1.806 56.601 54.840 -0.075 0.000 0.745 128 L CB -0.855 41.237 42.059 0.056 0.000 0.898 128 L HN 0.320 nan 8.230 nan 0.000 0.433 129 Q N 0.592 120.367 119.800 -0.043 0.000 2.062 129 Q HA -0.276 4.066 4.340 0.005 0.000 0.209 129 Q C 1.846 177.804 176.000 -0.070 0.000 0.996 129 Q CA 2.230 58.011 55.803 -0.037 0.000 0.859 129 Q CB -0.110 28.586 28.738 -0.069 0.000 0.920 129 Q HN 0.547 nan 8.270 nan 0.000 0.415 130 N N -0.249 118.381 118.700 -0.117 0.000 2.331 130 N HA -0.141 4.602 4.740 0.005 0.000 0.180 130 N C 1.744 177.133 175.510 -0.202 0.000 1.019 130 N CA 1.011 53.982 53.050 -0.132 0.000 0.881 130 N CB -0.077 38.348 38.487 -0.103 0.000 0.972 130 N HN 0.279 nan 8.380 nan 0.000 0.435 131 Q N 1.345 120.952 119.800 -0.322 0.000 2.172 131 Q HA 0.123 4.466 4.340 0.005 0.000 0.200 131 Q C 1.921 177.752 176.000 -0.282 0.000 0.964 131 Q CA 0.736 56.333 55.803 -0.343 0.000 0.855 131 Q CB -0.188 28.268 28.738 -0.470 0.000 0.918 131 Q HN 0.356 nan 8.270 nan 0.000 0.444 132 I N -0.453 120.004 120.570 -0.189 0.000 2.226 132 I HA -0.274 3.899 4.170 0.005 0.000 0.245 132 I C 2.336 178.397 176.117 -0.093 0.000 1.100 132 I CA 1.388 62.621 61.300 -0.112 0.000 1.374 132 I CB -0.393 37.668 38.000 0.103 0.000 1.057 132 I HN 0.196 nan 8.210 nan 0.000 0.413 133 S N 0.166 115.831 115.700 -0.059 0.000 2.382 133 S HA -0.122 4.351 4.470 0.005 0.000 0.228 133 S C 2.067 176.629 174.600 -0.063 0.000 1.027 133 S CA 1.279 59.465 58.200 -0.023 0.000 0.991 133 S CB -0.181 63.006 63.200 -0.021 0.000 0.823 133 S HN 0.230 nan 8.310 nan 0.000 0.469 134 V N 1.748 121.585 119.914 -0.128 0.000 2.323 134 V HA -0.032 4.091 4.120 0.005 0.000 0.244 134 V C 2.894 178.886 176.094 -0.170 0.000 1.041 134 V CA 1.730 63.954 62.300 -0.128 0.000 1.025 134 V CB -1.214 30.525 31.823 -0.141 0.000 0.656 134 V HN 0.610 nan 8.190 nan 0.000 0.451 135 A N -0.851 121.762 122.820 -0.344 0.000 1.897 135 A HA -0.058 4.265 4.320 0.005 0.000 0.215 135 A C 1.929 179.314 177.584 -0.332 0.000 1.181 135 A CA 1.640 53.376 52.037 -0.501 0.000 0.620 135 A CB -0.463 17.945 19.000 -0.987 0.000 0.821 135 A HN 0.567 nan 8.150 nan 0.000 0.443 136 F N -2.053 117.934 119.950 0.061 0.000 2.720 136 F HA 0.197 4.726 4.527 0.005 0.000 0.301 136 F C 0.566 176.412 175.800 0.076 0.000 1.103 136 F CA 0.068 58.123 58.000 0.092 0.000 1.291 136 F CB 0.566 39.638 39.000 0.119 0.000 1.086 136 F HN 0.125 nan 8.300 nan 0.000 0.592 137 D N 1.555 122.051 120.400 0.160 0.000 2.835 137 D HA -0.147 4.496 4.640 0.005 0.000 0.230 137 D C -0.925 175.449 176.300 0.124 0.000 1.130 137 D CA 0.316 54.380 54.000 0.106 0.000 0.738 137 D CB -1.038 39.818 40.800 0.093 0.000 1.090 137 D HN 0.007 nan 8.370 nan 0.000 0.433 138 V N 0.944 120.957 119.914 0.166 0.000 2.531 138 V HA 0.423 4.546 4.120 0.005 0.000 0.301 138 V C -0.007 176.162 176.094 0.124 0.000 1.034 138 V CA -0.795 61.605 62.300 0.166 0.000 0.865 138 V CB 2.093 34.077 31.823 0.268 0.000 0.995 138 V HN 0.061 nan 8.190 nan 0.000 0.424 139 D N 5.070 125.516 120.400 0.077 0.000 2.446 139 D HA 0.453 5.096 4.640 0.005 0.000 0.251 139 D C -0.776 175.548 176.300 0.039 0.000 1.137 139 D CA -0.168 53.861 54.000 0.048 0.000 0.890 139 D CB 0.906 41.717 40.800 0.019 0.000 1.071 139 D HN 0.443 nan 8.370 nan 0.000 0.528 140 I N 3.223 123.829 120.570 0.061 0.000 2.355 140 I HA 0.189 4.362 4.170 0.005 0.000 0.288 140 I C 0.249 176.400 176.117 0.057 0.000 0.999 140 I CA -1.062 60.259 61.300 0.035 0.000 1.163 140 I CB 1.314 39.306 38.000 -0.012 0.000 1.316 140 I HN 0.327 nan 8.210 nan 0.000 0.454 141 H N 8.527 127.563 119.070 -0.055 0.000 3.004 141 H HA 0.069 4.628 4.556 0.005 0.000 0.316 141 H C -1.783 173.499 175.328 -0.075 0.000 1.014 141 H CA -0.658 55.328 56.048 -0.104 0.000 1.454 141 H CB 1.075 30.738 29.762 -0.166 0.000 1.472 141 H HN 0.342 nan 8.280 nan 0.000 0.571 142 P HA -0.224 nan 4.420 nan 0.000 0.218 142 P C 0.578 177.831 177.300 -0.079 0.000 1.146 142 P CA 1.998 64.980 63.100 -0.196 0.000 0.820 142 P CB 0.151 31.651 31.700 -0.335 0.000 0.778 143 A N -1.096 121.593 122.820 -0.218 0.000 2.169 143 A HA 0.339 4.662 4.320 0.005 0.000 0.212 143 A C 1.272 178.956 177.584 0.167 0.000 1.153 143 A CA 0.406 52.372 52.037 -0.119 0.000 0.756 143 A CB -1.001 17.822 19.000 -0.294 0.000 0.813 143 A HN 0.234 nan 8.150 nan 0.000 0.471 144 A N 0.470 123.385 122.820 0.159 0.000 2.507 144 A HA 0.420 4.743 4.320 0.005 0.000 0.235 144 A C 0.113 177.716 177.584 0.031 0.000 1.070 144 A CA 0.129 52.202 52.037 0.060 0.000 0.768 144 A CB 0.197 19.168 19.000 -0.049 0.000 1.011 144 A HN 0.195 nan 8.150 nan 0.000 0.502 145 K N 1.346 121.730 120.400 -0.027 0.000 2.265 145 K HA 0.615 4.938 4.320 0.005 0.000 0.267 145 K C -1.111 175.426 176.600 -0.105 0.000 0.994 145 K CA 0.112 56.358 56.287 -0.069 0.000 0.860 145 K CB 1.247 33.757 32.500 0.015 0.000 1.099 145 K HN 0.595 nan 8.250 nan 0.000 0.448 146 I N 1.315 121.818 120.570 -0.113 0.000 2.569 146 I HA 0.299 4.472 4.170 0.005 0.000 0.290 146 I C 0.813 176.904 176.117 -0.044 0.000 1.088 146 I CA -0.921 60.306 61.300 -0.123 0.000 1.047 146 I CB 2.265 40.090 38.000 -0.292 0.000 1.237 146 I HN 0.590 nan 8.210 nan 0.000 0.421 147 G N 4.144 112.900 108.800 -0.073 0.000 2.504 147 G HA2 0.325 4.288 3.960 0.005 0.000 0.257 147 G HA3 0.325 4.288 3.960 0.005 0.000 0.257 147 G C -0.254 174.608 174.900 -0.062 0.000 1.451 147 G CA -0.228 44.825 45.100 -0.079 0.000 1.059 147 G HN 0.741 nan 8.290 nan 0.000 0.550 148 H N -2.869 116.199 119.070 -0.003 0.000 2.630 148 H HA 0.491 5.050 4.556 0.005 0.000 0.343 148 H C 0.877 176.205 175.328 0.001 0.000 1.232 148 H CA -0.385 55.664 56.048 0.002 0.000 1.294 148 H CB 0.811 30.583 29.762 0.018 0.000 1.746 148 H HN 1.391 nan 8.280 nan 0.000 0.593 149 G N 0.549 109.432 108.800 0.138 0.000 2.179 149 G HA2 -0.232 3.731 3.960 0.005 0.000 0.257 149 G HA3 -0.232 3.731 3.960 0.005 0.000 0.257 149 G C -0.014 174.885 174.900 -0.002 0.000 1.010 149 G CA 0.245 45.388 45.100 0.072 0.000 0.736 149 G HN 0.525 nan 8.290 nan 0.000 0.513 150 I N 0.188 120.750 120.570 -0.013 0.000 2.474 150 I HA 0.492 4.665 4.170 0.005 0.000 0.287 150 I C 0.665 176.780 176.117 -0.003 0.000 1.048 150 I CA -0.285 60.995 61.300 -0.033 0.000 1.383 150 I CB 1.393 39.323 38.000 -0.116 0.000 1.412 150 I HN 0.281 nan 8.210 nan 0.000 0.531 151 M N 6.959 126.603 119.600 0.073 0.000 2.142 151 M HA 0.423 4.906 4.480 0.005 0.000 0.299 151 M C -1.807 174.692 176.300 0.333 0.000 0.960 151 M CA -0.249 55.118 55.300 0.112 0.000 0.920 151 M CB 1.298 33.915 32.600 0.029 0.000 1.541 151 M HN 0.372 nan 8.290 nan 0.000 0.429 152 F N 3.377 123.299 119.950 -0.046 0.000 2.291 152 F HA 0.254 4.784 4.527 0.004 0.000 0.368 152 F C 0.191 175.958 175.800 -0.056 0.000 1.085 152 F CA -1.093 56.878 58.000 -0.047 0.000 1.165 152 F CB 0.663 39.638 39.000 -0.042 0.000 1.429 152 F HN 0.523 nan 8.300 nan 0.000 0.503 153 D N 3.586 124.026 120.400 0.066 0.000 2.343 153 D HA 0.090 4.733 4.640 0.005 0.000 0.255 153 D C 0.864 177.144 176.300 -0.034 0.000 1.187 153 D CA 0.991 54.934 54.000 -0.096 0.000 0.875 153 D CB 0.268 40.975 40.800 -0.156 0.000 1.136 153 D HN 0.582 nan 8.370 nan 0.000 0.469 154 H N 3.406 122.501 119.070 0.041 0.000 4.919 154 H HA -0.386 4.172 4.556 0.004 0.000 0.068 154 H C 1.417 176.775 175.328 0.051 0.000 0.578 154 H CA 2.261 58.330 56.048 0.035 0.000 1.013 154 H CB -1.511 28.259 29.762 0.013 0.000 0.454 154 H HN 0.631 nan 8.280 nan 0.000 0.774 155 A N -0.570 122.346 122.820 0.161 0.000 4.287 155 A HA -0.305 4.018 4.320 0.005 0.000 0.258 155 A C 1.102 178.733 177.584 0.080 0.000 0.811 155 A CA 2.409 54.512 52.037 0.109 0.000 1.245 155 A CB -2.388 16.724 19.000 0.187 0.000 1.055 155 A HN 0.706 nan 8.150 nan 0.000 0.763 156 T N 0.336 114.944 114.554 0.090 0.000 2.866 156 T HA 0.443 4.796 4.350 0.005 0.000 0.293 156 T C 1.719 176.431 174.700 0.020 0.000 1.005 156 T CA 1.815 63.953 62.100 0.063 0.000 1.162 156 T CB 0.383 69.282 68.868 0.052 0.000 0.968 156 T HN 2.295 nan 8.240 nan 0.000 0.530 157 G N 3.493 112.304 108.800 0.018 0.000 2.159 157 G HA2 -0.232 3.731 3.960 0.005 0.000 0.256 157 G HA3 -0.232 3.731 3.960 0.005 0.000 0.256 157 G C 0.246 175.120 174.900 -0.042 0.000 0.977 157 G CA -0.380 44.713 45.100 -0.010 0.000 0.652 157 G HN 0.750 nan 8.290 nan 0.000 0.531 158 I N 0.995 121.530 120.570 -0.059 0.000 2.533 158 I HA 0.339 4.512 4.170 0.005 0.000 0.284 158 I C 0.390 176.458 176.117 -0.083 0.000 1.109 158 I CA -0.143 61.075 61.300 -0.137 0.000 1.412 158 I CB 1.228 39.060 38.000 -0.281 0.000 1.396 158 I HN -0.099 nan 8.210 nan 0.000 0.543 159 V N 7.654 127.506 119.914 -0.104 0.000 2.483 159 V HA 0.341 4.464 4.120 0.005 0.000 0.297 159 V C -0.234 175.788 176.094 -0.120 0.000 1.027 159 V CA -0.617 61.635 62.300 -0.080 0.000 0.855 159 V CB 2.020 33.803 31.823 -0.066 0.000 0.995 159 V HN 0.374 nan 8.190 nan 0.000 0.424 160 V N 4.108 123.957 119.914 -0.108 0.000 2.407 160 V HA 0.632 4.755 4.120 0.005 0.000 0.291 160 V C 0.882 176.855 176.094 -0.201 0.000 1.018 160 V CA -0.398 61.810 62.300 -0.154 0.000 0.842 160 V CB 1.641 33.398 31.823 -0.110 0.000 0.996 160 V HN 0.942 nan 8.190 nan 0.000 0.426 161 G N 2.298 110.845 108.800 -0.420 0.000 2.636 161 G HA2 0.173 4.136 3.960 0.005 0.000 0.246 161 G HA3 0.173 4.136 3.960 0.005 0.000 0.246 161 G C 0.764 175.447 174.900 -0.362 0.000 1.216 161 G CA 0.162 44.836 45.100 -0.710 0.000 0.854 161 G HN 0.907 nan 8.290 nan 0.000 0.572 162 E N -0.879 119.187 120.200 -0.224 0.000 2.171 162 E HA -0.209 4.144 4.350 0.005 0.000 0.197 162 E C 2.012 178.601 176.600 -0.018 0.000 0.997 162 E CA 1.783 58.004 56.400 -0.297 0.000 0.810 162 E CB -0.031 29.266 29.700 -0.672 0.000 0.738 162 E HN 0.524 nan 8.360 nan 0.000 0.467 163 T N -1.853 112.874 114.554 0.288 0.000 3.176 163 T HA 0.269 4.621 4.350 0.005 0.000 0.263 163 T C 0.282 175.063 174.700 0.136 0.000 1.021 163 T CA -0.441 61.754 62.100 0.159 0.000 0.905 163 T CB 0.558 69.466 68.868 0.067 0.000 1.057 163 T HN -0.111 nan 8.240 nan 0.000 0.558 164 S N 1.138 116.886 115.700 0.081 0.000 2.585 164 S HA 0.530 5.003 4.470 0.005 0.000 0.273 164 S C -0.095 174.502 174.600 -0.005 0.000 1.339 164 S CA -0.582 57.629 58.200 0.019 0.000 1.028 164 S CB 1.228 64.380 63.200 -0.081 0.000 0.906 164 S HN 0.345 nan 8.310 nan 0.000 0.528 165 V N 3.116 123.020 119.914 -0.016 0.000 2.588 165 V HA 0.519 4.642 4.120 0.005 0.000 0.304 165 V C -0.620 175.442 176.094 -0.052 0.000 1.042 165 V CA -0.510 61.773 62.300 -0.028 0.000 0.877 165 V CB 1.494 33.310 31.823 -0.011 0.000 0.996 165 V HN 0.743 nan 8.190 nan 0.000 0.425 166 I N 3.875 124.404 120.570 -0.068 0.000 2.468 166 I HA 0.416 4.588 4.170 0.005 0.000 0.284 166 I C 0.245 176.309 176.117 -0.090 0.000 1.038 166 I CA -0.389 60.864 61.300 -0.077 0.000 1.083 166 I CB 1.833 39.792 38.000 -0.067 0.000 1.223 166 I HN 0.632 nan 8.210 nan 0.000 0.443 167 E N 4.360 124.498 120.200 -0.104 0.000 2.385 167 E HA 0.266 4.619 4.350 0.005 0.000 0.254 167 E C -0.397 176.101 176.600 -0.170 0.000 1.228 167 E CA -0.884 55.439 56.400 -0.127 0.000 0.956 167 E CB 0.636 30.260 29.700 -0.127 0.000 1.116 167 E HN 0.420 nan 8.360 nan 0.000 0.507 168 N N 1.917 120.483 118.700 -0.223 0.000 2.374 168 N HA -0.064 4.678 4.740 0.005 0.000 0.241 168 N C -0.367 175.020 175.510 -0.204 0.000 1.262 168 N CA 0.517 53.389 53.050 -0.296 0.000 0.880 168 N CB 0.100 38.339 38.487 -0.413 0.000 1.105 168 N HN 0.428 nan 8.380 nan 0.000 0.438 169 D N -1.411 118.893 120.400 -0.160 0.000 2.911 169 D HA -0.151 4.491 4.640 0.005 0.000 0.227 169 D C -0.578 175.651 176.300 -0.119 0.000 1.164 169 D CA 0.544 54.481 54.000 -0.105 0.000 0.782 169 D CB -1.422 39.337 40.800 -0.069 0.000 1.094 169 D HN 0.136 nan 8.370 nan 0.000 0.425 170 V N 0.253 120.102 119.914 -0.109 0.000 2.686 170 V HA 0.386 4.509 4.120 0.005 0.000 0.295 170 V C 0.797 176.874 176.094 -0.029 0.000 1.057 170 V CA -0.105 62.139 62.300 -0.093 0.000 1.012 170 V CB 2.012 33.786 31.823 -0.081 0.000 1.006 170 V HN 0.106 nan 8.190 nan 0.000 0.477 171 S N 4.881 120.560 115.700 -0.036 0.000 2.502 171 S HA 0.713 5.186 4.470 0.005 0.000 0.304 171 S C -0.626 173.955 174.600 -0.033 0.000 1.097 171 S CA -0.390 57.807 58.200 -0.005 0.000 1.045 171 S CB 1.138 64.320 63.200 -0.029 0.000 1.019 171 S HN 0.497 nan 8.310 nan 0.000 0.481 172 I N 3.423 123.971 120.570 -0.036 0.000 2.499 172 I HA 0.401 4.573 4.170 0.005 0.000 0.288 172 I C -0.750 175.257 176.117 -0.182 0.000 1.048 172 I CA -0.601 60.583 61.300 -0.194 0.000 1.062 172 I CB 1.576 39.281 38.000 -0.493 0.000 1.238 172 I HN 0.358 nan 8.210 nan 0.000 0.426 173 L N 4.556 125.699 121.223 -0.134 0.000 2.416 173 L HA 0.333 4.676 4.340 0.005 0.000 0.263 173 L C 0.384 177.203 176.870 -0.085 0.000 1.065 173 L CA -0.804 54.001 54.840 -0.058 0.000 0.798 173 L CB 0.647 42.703 42.059 -0.005 0.000 1.267 173 L HN 0.571 nan 8.230 nan 0.000 0.467 174 Q N 0.881 120.678 119.800 -0.005 0.000 2.414 174 Q HA 0.008 4.351 4.340 0.005 0.000 0.288 174 Q C 0.741 176.707 176.000 -0.056 0.000 1.086 174 Q CA 0.620 56.413 55.803 -0.018 0.000 0.943 174 Q CB -0.265 28.478 28.738 0.009 0.000 1.282 174 Q HN 0.864 nan 8.270 nan 0.000 0.438 175 G N 0.676 109.440 108.800 -0.060 0.000 2.175 175 G HA2 -0.269 3.694 3.960 0.005 0.000 0.265 175 G HA3 -0.269 3.694 3.960 0.005 0.000 0.265 175 G C 0.023 174.873 174.900 -0.082 0.000 0.979 175 G CA 0.233 45.296 45.100 -0.062 0.000 0.663 175 G HN 0.587 nan 8.290 nan 0.000 0.533 176 V N 1.170 121.011 119.914 -0.122 0.000 2.530 176 V HA 0.567 4.689 4.120 0.005 0.000 0.282 176 V C 0.697 176.706 176.094 -0.142 0.000 1.048 176 V CA 0.467 62.683 62.300 -0.140 0.000 0.997 176 V CB 1.580 33.284 31.823 -0.198 0.000 0.987 176 V HN 0.286 nan 8.190 nan 0.000 0.477 177 T N 6.690 121.176 114.554 -0.112 0.000 2.807 177 T HA 0.599 4.952 4.350 0.005 0.000 0.279 177 T C -0.492 174.144 174.700 -0.107 0.000 0.993 177 T CA -0.362 61.675 62.100 -0.105 0.000 0.970 177 T CB 0.962 69.788 68.868 -0.071 0.000 0.950 177 T HN 0.363 nan 8.240 nan 0.000 0.441 178 L N 3.313 124.456 121.223 -0.132 0.000 2.316 178 L HA 0.748 5.091 4.340 0.005 0.000 0.280 178 L C 0.672 177.438 176.870 -0.173 0.000 1.006 178 L CA -0.395 54.370 54.840 -0.125 0.000 0.836 178 L CB 1.105 43.080 42.059 -0.140 0.000 1.221 178 L HN 0.892 nan 8.230 nan 0.000 0.418 179 G N 1.758 110.527 108.800 -0.051 0.000 2.827 179 G HA2 0.745 4.708 3.960 0.005 0.000 0.202 179 G HA3 0.745 4.708 3.960 0.005 0.000 0.202 179 G C -0.901 174.206 174.900 0.346 0.000 1.185 179 G CA 0.147 45.281 45.100 0.056 0.000 0.920 179 G HN 0.672 nan 8.290 nan 0.000 0.550 180 G N -1.241 107.700 108.800 0.236 0.000 2.975 180 G HA2 0.672 4.635 3.960 0.005 0.000 0.291 180 G HA3 0.672 4.635 3.960 0.005 0.000 0.291 180 G C 0.351 175.275 174.900 0.039 0.000 1.334 180 G CA 0.744 45.901 45.100 0.094 0.000 0.843 180 G HN 1.340 nan 8.290 nan 0.000 0.548 187 D N 0.846 121.202 120.400 -0.073 0.000 2.455 187 D HA 0.199 4.842 4.640 0.005 0.000 0.265 187 D C 1.459 177.675 176.300 -0.140 0.000 1.284 187 D CA 0.379 54.325 54.000 -0.090 0.000 0.944 187 D CB 0.357 41.132 40.800 -0.042 0.000 1.121 187 D HN 0.553 nan 8.370 nan 0.000 0.525 188 R N 1.606 121.941 120.500 -0.275 0.000 2.549 188 R HA 0.139 4.482 4.340 0.005 0.000 0.399 188 R C -0.340 175.735 176.300 -0.376 0.000 0.964 188 R CA -0.449 55.460 56.100 -0.317 0.000 1.173 188 R CB 0.390 30.465 30.300 -0.376 0.000 1.535 188 R HN 0.195 nan 8.270 nan 0.000 0.551 189 H N 1.055 120.104 119.070 -0.035 0.000 2.679 189 H HA 0.491 5.049 4.556 0.005 0.000 0.367 189 H C -2.679 172.627 175.328 -0.037 0.000 1.162 189 H CA -2.778 53.246 56.048 -0.040 0.000 1.181 189 H CB 1.846 31.578 29.762 -0.049 0.000 1.693 189 H HN -0.099 nan 8.280 nan 0.000 0.538 190 P HA 0.035 nan 4.420 nan 0.000 0.269 190 P C -0.444 176.861 177.300 0.009 0.000 1.217 190 P CA -0.083 63.032 63.100 0.026 0.000 0.783 190 P CB 0.698 32.396 31.700 -0.003 0.000 0.898 191 K N 1.524 121.917 120.400 -0.011 0.000 2.540 191 K HA 0.315 4.638 4.320 0.005 0.000 0.218 191 K C -1.306 175.267 176.600 -0.044 0.000 1.017 191 K CA -0.449 55.825 56.287 -0.022 0.000 1.029 191 K CB 0.313 32.803 32.500 -0.016 0.000 1.348 191 K HN 0.077 nan 8.250 nan 0.000 0.508 192 V N 5.130 125.009 119.914 -0.058 0.000 2.405 192 V HA 0.262 4.385 4.120 0.005 0.000 0.264 192 V C 0.622 176.654 176.094 -0.104 0.000 1.048 192 V CA -0.675 61.576 62.300 -0.083 0.000 0.966 192 V CB 0.262 32.033 31.823 -0.087 0.000 1.015 192 V HN 0.474 nan 8.190 nan 0.000 0.477 193 R N 2.796 123.222 120.500 -0.124 0.000 2.649 193 R HA 0.223 4.566 4.340 0.005 0.000 0.270 193 R C 0.527 176.685 176.300 -0.236 0.000 1.105 193 R CA -0.707 55.301 56.100 -0.153 0.000 1.193 193 R CB 0.287 30.504 30.300 -0.139 0.000 1.120 193 R HN 0.838 nan 8.270 nan 0.000 0.561 194 E N 0.323 120.370 120.200 -0.255 0.000 2.765 194 E HA -0.096 4.257 4.350 0.005 0.000 0.256 194 E C 0.505 176.687 176.600 -0.697 0.000 0.935 194 E CA 1.251 57.439 56.400 -0.353 0.000 0.954 194 E CB -0.065 29.490 29.700 -0.242 0.000 0.908 194 E HN 0.727 nan 8.360 nan 0.000 0.500 195 G N 2.756 111.212 108.800 -0.572 0.000 2.184 195 G HA2 -0.294 3.669 3.960 0.005 0.000 0.264 195 G HA3 -0.294 3.669 3.960 0.005 0.000 0.264 195 G C 0.330 174.959 174.900 -0.452 0.000 0.975 195 G CA 0.113 44.809 45.100 -0.672 0.000 0.642 195 G HN 0.573 nan 8.290 nan 0.000 0.536 196 V N 1.539 121.238 119.914 -0.357 0.000 2.763 196 V HA 0.387 4.510 4.120 0.005 0.000 0.306 196 V C 0.951 176.965 176.094 -0.134 0.000 1.059 196 V CA 0.897 63.067 62.300 -0.216 0.000 1.138 196 V CB 1.198 32.915 31.823 -0.177 0.000 0.940 196 V HN 0.392 nan 8.190 nan 0.000 0.489 197 M N 6.174 125.721 119.600 -0.088 0.000 2.181 197 M HA 0.548 5.031 4.480 0.005 0.000 0.323 197 M C -0.939 175.325 176.300 -0.060 0.000 1.004 197 M CA -0.128 55.135 55.300 -0.061 0.000 0.941 197 M CB 1.651 34.231 32.600 -0.034 0.000 1.579 197 M HN 0.386 nan 8.290 nan 0.000 0.427 198 I N 2.510 123.038 120.570 -0.071 0.000 2.330 198 I HA 0.420 4.593 4.170 0.005 0.000 0.289 198 I C 0.900 176.978 176.117 -0.065 0.000 1.001 198 I CA -0.593 60.662 61.300 -0.074 0.000 1.193 198 I CB 1.548 39.487 38.000 -0.101 0.000 1.345 198 I HN 0.781 nan 8.210 nan 0.000 0.461 199 G N 4.242 113.013 108.800 -0.049 0.000 2.664 199 G HA2 0.406 4.369 3.960 0.005 0.000 0.242 199 G HA3 0.406 4.369 3.960 0.005 0.000 0.242 199 G C 0.200 175.073 174.900 -0.045 0.000 1.225 199 G CA -0.421 44.656 45.100 -0.037 0.000 0.849 199 G HN 0.799 nan 8.290 nan 0.000 0.581 200 A N -0.554 122.247 122.820 -0.033 0.000 2.511 200 A HA 0.517 4.840 4.320 0.005 0.000 0.242 200 A C 1.711 179.270 177.584 -0.042 0.000 1.069 200 A CA 1.184 53.199 52.037 -0.037 0.000 0.763 200 A CB -0.341 18.644 19.000 -0.026 0.000 1.001 200 A HN 2.609 nan 8.150 nan 0.000 0.498 201 G N 0.728 109.498 108.800 -0.050 0.000 2.184 201 G HA2 0.091 4.053 3.960 0.005 0.000 0.264 201 G HA3 0.091 4.053 3.960 0.005 0.000 0.264 201 G C 0.669 175.540 174.900 -0.048 0.000 0.975 201 G CA 0.629 45.701 45.100 -0.047 0.000 0.642 201 G HN 2.267 nan 8.290 nan 0.000 0.536 202 A N 0.144 122.931 122.820 -0.054 0.000 2.511 202 A HA 0.541 4.864 4.320 0.005 0.000 0.242 202 A C 0.515 178.065 177.584 -0.057 0.000 1.069 202 A CA 0.455 52.461 52.037 -0.052 0.000 0.763 202 A CB 0.355 19.322 19.000 -0.055 0.000 1.001 202 A HN 0.223 nan 8.150 nan 0.000 0.498 203 K N 3.270 123.643 120.400 -0.045 0.000 2.389 203 K HA 0.402 4.725 4.320 0.005 0.000 0.261 203 K C -1.065 175.513 176.600 -0.036 0.000 1.014 203 K CA 0.076 56.337 56.287 -0.042 0.000 0.920 203 K CB 1.241 33.722 32.500 -0.032 0.000 1.149 203 K HN 0.625 nan 8.250 nan 0.000 0.444 204 I N 5.214 125.758 120.570 -0.042 0.000 2.291 204 I HA 0.253 4.426 4.170 0.005 0.000 0.290 204 I C -0.201 175.909 176.117 -0.012 0.000 1.050 204 I CA -0.515 60.766 61.300 -0.032 0.000 1.245 204 I CB 0.424 38.397 38.000 -0.045 0.000 1.405 204 I HN 0.234 nan 8.210 nan 0.000 0.478 205 L N 6.381 127.604 121.223 -0.001 0.000 2.341 205 L HA 0.907 5.250 4.340 0.005 0.000 0.278 205 L C 0.341 177.222 176.870 0.017 0.000 1.005 205 L CA -0.682 54.170 54.840 0.020 0.000 0.818 205 L CB 1.743 43.810 42.059 0.014 0.000 1.259 205 L HN 0.792 nan 8.230 nan 0.000 0.418 206 G N 1.934 110.752 108.800 0.031 0.000 2.570 206 G HA2 -0.217 3.746 3.960 0.005 0.000 0.686 206 G HA3 -0.217 3.746 3.960 0.005 0.000 0.686 206 G C -0.786 174.114 174.900 0.001 0.000 1.257 206 G CA -0.815 44.285 45.100 0.000 0.000 0.846 206 G HN 0.740 nan 8.290 nan 0.000 0.627 207 N N 0.501 119.188 118.700 -0.022 0.000 3.103 207 N HA 0.292 5.035 4.740 0.005 0.000 0.305 207 N C 0.808 176.311 175.510 -0.010 0.000 1.232 207 N CA 0.208 53.247 53.050 -0.017 0.000 1.190 207 N CB -0.872 37.595 38.487 -0.033 0.000 1.461 207 N HN 0.799 nan 8.380 nan 0.000 0.538 208 I N -2.437 118.130 120.570 -0.005 0.000 2.707 208 I HA 0.572 4.745 4.170 0.005 0.000 0.309 208 I C -0.101 176.008 176.117 -0.013 0.000 1.001 208 I CA -0.970 60.324 61.300 -0.009 0.000 1.129 208 I CB 1.569 39.563 38.000 -0.010 0.000 1.308 208 I HN -0.087 nan 8.210 nan 0.000 0.466 209 E N 3.160 123.350 120.200 -0.016 0.000 2.175 209 E HA 0.402 4.755 4.350 0.005 0.000 0.278 209 E C -1.140 175.441 176.600 -0.031 0.000 0.969 209 E CA -0.642 55.744 56.400 -0.023 0.000 0.796 209 E CB 2.678 32.367 29.700 -0.018 0.000 1.104 209 E HN 0.453 nan 8.360 nan 0.000 0.395 210 V N 2.871 122.758 119.914 -0.046 0.000 2.275 210 V HA 0.273 4.396 4.120 0.005 0.000 0.272 210 V C 0.772 176.817 176.094 -0.082 0.000 1.028 210 V CA -0.848 61.416 62.300 -0.059 0.000 0.810 210 V CB 1.109 32.890 31.823 -0.069 0.000 1.043 210 V HN 0.725 nan 8.190 nan 0.000 0.453 211 G N 4.406 113.161 108.800 -0.074 0.000 2.559 211 G HA2 0.149 4.112 3.960 0.005 0.000 0.235 211 G HA3 0.149 4.112 3.960 0.005 0.000 0.235 211 G C 0.303 175.094 174.900 -0.182 0.000 1.266 211 G CA -0.450 44.591 45.100 -0.098 0.000 0.847 211 G HN 0.886 nan 8.290 nan 0.000 0.583 212 K N 0.468 120.734 120.400 -0.223 0.000 2.559 212 K HA -0.083 4.239 4.320 0.005 0.000 0.279 212 K C -0.420 175.891 176.600 -0.481 0.000 0.967 212 K CA 0.157 56.212 56.287 -0.386 0.000 1.000 212 K CB 0.136 32.465 32.500 -0.284 0.000 0.890 212 K HN 0.640 nan 8.250 nan 0.000 0.501 213 Y N -1.786 118.308 120.300 -0.343 0.000 4.538 213 Y HA -0.340 4.211 4.550 0.003 0.000 0.225 213 Y C 0.683 176.460 175.900 -0.205 0.000 1.074 213 Y CA 0.580 58.496 58.100 -0.307 0.000 1.942 213 Y CB -2.105 36.071 38.460 -0.474 0.000 1.618 213 Y HN 0.817 nan 8.280 nan 0.000 0.642 214 A N 0.541 123.279 122.820 -0.136 0.000 2.296 214 A HA 0.674 4.997 4.320 0.005 0.000 0.264 214 A C 0.364 177.926 177.584 -0.037 0.000 1.097 214 A CA -0.338 51.666 52.037 -0.055 0.000 0.811 214 A CB 0.626 19.585 19.000 -0.067 0.000 1.072 214 A HN 0.310 nan 8.150 nan 0.000 0.495 215 K N 0.385 120.779 120.400 -0.011 0.000 2.378 215 K HA 0.565 4.887 4.320 0.005 0.000 0.252 215 K C -1.478 175.111 176.600 -0.018 0.000 0.931 215 K CA -0.550 55.730 56.287 -0.012 0.000 0.794 215 K CB 1.959 34.465 32.500 0.010 0.000 1.181 215 K HN 0.442 nan 8.250 nan 0.000 0.425 216 I N 2.132 122.685 120.570 -0.028 0.000 2.389 216 I HA 0.248 4.420 4.170 0.005 0.000 0.288 216 I C 0.853 176.954 176.117 -0.026 0.000 0.999 216 I CA -0.565 60.717 61.300 -0.030 0.000 1.129 216 I CB 1.074 39.048 38.000 -0.043 0.000 1.288 216 I HN 0.734 nan 8.210 nan 0.000 0.444 217 G N 4.290 113.078 108.800 -0.020 0.000 2.554 217 G HA2 0.360 4.323 3.960 0.005 0.000 0.238 217 G HA3 0.360 4.323 3.960 0.005 0.000 0.238 217 G C 0.244 175.131 174.900 -0.023 0.000 1.259 217 G CA -0.275 44.815 45.100 -0.018 0.000 0.843 217 G HN 0.829 nan 8.290 nan 0.000 0.582 218 A N 1.058 123.865 122.820 -0.021 0.000 2.462 218 A HA 0.372 4.694 4.320 0.005 0.000 0.243 218 A C 1.181 178.751 177.584 -0.024 0.000 1.076 218 A CA 0.542 52.564 52.037 -0.025 0.000 0.773 218 A CB -0.280 18.707 19.000 -0.021 0.000 1.010 218 A HN 1.121 nan 8.150 nan 0.000 0.493 219 N N -0.146 118.537 118.700 -0.028 0.000 2.900 219 N HA -0.177 4.566 4.740 0.005 0.000 0.240 219 N C 0.177 175.673 175.510 -0.024 0.000 0.953 219 N CA 0.604 53.638 53.050 -0.026 0.000 0.950 219 N CB -1.123 37.351 38.487 -0.022 0.000 1.102 219 N HN 0.644 nan 8.380 nan 0.000 0.593 220 S N 0.226 115.911 115.700 -0.025 0.000 2.580 220 S HA 0.270 4.743 4.470 0.005 0.000 0.266 220 S C 0.490 175.076 174.600 -0.024 0.000 1.354 220 S CA -0.147 58.040 58.200 -0.022 0.000 1.008 220 S CB 1.948 65.134 63.200 -0.023 0.000 0.898 220 S HN 0.146 nan 8.310 nan 0.000 0.555 221 V N 2.557 122.460 119.914 -0.020 0.000 2.380 221 V HA 0.224 4.346 4.120 0.005 0.000 0.272 221 V C -0.548 175.536 176.094 -0.017 0.000 1.011 221 V CA -0.586 61.703 62.300 -0.019 0.000 0.826 221 V CB 1.248 33.063 31.823 -0.015 0.000 1.040 221 V HN 0.652 nan 8.190 nan 0.000 0.441 222 V N 6.602 126.504 119.914 -0.019 0.000 2.455 222 V HA 0.320 4.442 4.120 0.005 0.000 0.273 222 V C 0.740 176.826 176.094 -0.014 0.000 1.045 222 V CA 0.188 62.477 62.300 -0.018 0.000 0.976 222 V CB 1.381 33.191 31.823 -0.023 0.000 0.993 222 V HN 0.742 nan 8.190 nan 0.000 0.475 223 L N 3.283 124.499 121.223 -0.011 0.000 2.840 223 L HA 0.375 4.718 4.340 0.005 0.000 0.249 223 L C 0.506 177.371 176.870 -0.008 0.000 1.119 223 L CA 0.125 54.960 54.840 -0.009 0.000 0.930 223 L CB 0.299 42.354 42.059 -0.007 0.000 1.295 223 L HN 0.549 nan 8.230 nan 0.000 0.534 224 N N 0.414 119.109 118.700 -0.008 0.000 2.384 224 N HA 0.413 5.156 4.740 0.005 0.000 0.301 224 N C -2.562 172.943 175.510 -0.009 0.000 1.133 224 N CA -1.397 51.649 53.050 -0.007 0.000 0.853 224 N CB 1.216 39.700 38.487 -0.005 0.000 1.241 224 N HN -0.257 nan 8.380 nan 0.000 0.502 225 P HA 0.015 nan 4.420 nan 0.000 0.267 225 P C -0.566 176.729 177.300 -0.009 0.000 1.201 225 P CA -0.031 63.064 63.100 -0.010 0.000 0.775 225 P CB 0.616 32.312 31.700 -0.007 0.000 0.854 226 V N 4.366 124.271 119.914 -0.013 0.000 2.448 226 V HA 0.343 4.465 4.120 0.005 0.000 0.295 226 V C -2.092 173.998 176.094 -0.007 0.000 1.025 226 V CA -1.988 60.306 62.300 -0.010 0.000 0.859 226 V CB 1.456 33.267 31.823 -0.020 0.000 0.988 226 V HN 0.530 nan 8.190 nan 0.000 0.431 227 P HA 0.145 nan 4.420 nan 0.000 0.270 227 P C -0.191 177.124 177.300 0.025 0.000 1.223 227 P CA -0.342 62.774 63.100 0.027 0.000 0.785 227 P CB 0.462 32.190 31.700 0.046 0.000 0.923 228 E N 0.517 120.740 120.200 0.039 0.000 2.415 228 E HA -0.047 4.306 4.350 0.005 0.000 0.262 228 E C -0.208 176.466 176.600 0.123 0.000 1.038 228 E CA 0.077 56.465 56.400 -0.020 0.000 0.921 228 E CB -0.226 29.502 29.700 0.047 0.000 0.950 228 E HN 0.442 nan 8.360 nan 0.000 0.438 229 Y N -1.841 118.515 120.300 0.093 0.000 4.538 229 Y HA -0.334 4.217 4.550 0.002 0.000 0.225 229 Y C 0.314 176.242 175.900 0.046 0.000 1.074 229 Y CA 0.409 58.558 58.100 0.083 0.000 1.942 229 Y CB -1.815 36.680 38.460 0.059 0.000 1.618 229 Y HN 0.577 nan 8.280 nan 0.000 0.642 230 A N -0.462 122.435 122.820 0.128 0.000 2.288 230 A HA 0.870 5.193 4.320 0.005 0.000 0.328 230 A C 0.199 177.812 177.584 0.048 0.000 1.123 230 A CA -0.158 51.929 52.037 0.083 0.000 0.861 230 A CB 1.069 20.105 19.000 0.061 0.000 1.272 230 A HN 0.103 nan 8.150 nan 0.000 0.490 231 T N 1.002 115.577 114.554 0.036 0.000 2.792 231 T HA 0.632 4.985 4.350 0.005 0.000 0.280 231 T C -0.298 174.408 174.700 0.010 0.000 0.990 231 T CA 0.104 62.217 62.100 0.020 0.000 0.960 231 T CB 1.322 70.202 68.868 0.021 0.000 0.939 231 T HN 1.106 nan 8.240 nan 0.000 0.439 232 A N 2.430 125.250 122.820 0.000 0.000 2.318 232 A HA 0.949 5.272 4.320 0.005 0.000 0.324 232 A C -0.343 177.237 177.584 -0.008 0.000 1.170 232 A CA -0.714 51.321 52.037 -0.004 0.000 0.810 232 A CB 0.841 19.835 19.000 -0.010 0.000 1.198 232 A HN 1.137 nan 8.150 nan 0.000 0.484 233 A N 1.210 124.026 122.820 -0.007 0.000 2.594 233 A HA 0.982 5.304 4.320 0.005 0.000 0.295 233 A C 0.016 177.595 177.584 -0.008 0.000 1.071 233 A CA 0.078 52.110 52.037 -0.009 0.000 0.685 233 A CB 1.011 20.007 19.000 -0.006 0.000 1.285 233 A HN 2.874 nan 8.150 nan 0.000 0.405 234 G N -1.388 107.406 108.800 -0.010 0.000 2.497 234 G HA2 0.439 4.402 3.960 0.005 0.000 0.686 234 G HA3 0.439 4.402 3.960 0.005 0.000 0.686 234 G C -1.167 173.726 174.900 -0.011 0.000 1.288 234 G CA -0.246 44.848 45.100 -0.009 0.000 0.899 234 G HN 1.795 nan 8.290 nan 0.000 0.608 235 V N 2.653 122.561 119.914 -0.010 0.000 2.340 235 V HA 0.504 4.627 4.120 0.005 0.000 0.277 235 V C -1.501 174.588 176.094 -0.008 0.000 1.017 235 V CA -0.919 61.375 62.300 -0.010 0.000 0.820 235 V CB 0.850 32.667 31.823 -0.011 0.000 1.028 235 V HN 0.815 nan 8.190 nan 0.000 0.436 236 P HA 0.593 nan 4.420 nan 0.000 0.276 236 P C -0.181 177.114 177.300 -0.008 0.000 1.252 236 P CA -0.366 62.729 63.100 -0.008 0.000 0.802 236 P CB 0.755 32.451 31.700 -0.007 0.000 1.035 237 A N 0.566 123.380 122.820 -0.009 0.000 2.462 237 A HA 0.596 4.919 4.320 0.005 0.000 0.243 237 A C 0.574 178.155 177.584 -0.006 0.000 1.076 237 A CA 0.027 52.058 52.037 -0.009 0.000 0.773 237 A CB -0.255 18.738 19.000 -0.012 0.000 1.010 237 A HN 0.800 nan 8.150 nan 0.000 0.493 238 R N 1.614 122.111 120.500 -0.004 0.000 2.854 238 R HA 0.669 5.012 4.340 0.005 0.000 0.271 238 R C -0.567 175.734 176.300 0.001 0.000 0.994 238 R CA -0.745 55.354 56.100 -0.001 0.000 0.945 238 R CB 0.616 30.916 30.300 -0.001 0.000 1.194 238 R HN 0.735 nan 8.270 nan 0.000 0.476 239 I N 2.184 122.756 120.570 0.004 0.000 2.416 239 I HA 0.386 4.559 4.170 0.005 0.000 0.288 239 I C 0.468 176.590 176.117 0.008 0.000 1.051 239 I CA -0.521 60.783 61.300 0.008 0.000 1.375 239 I CB 0.624 38.631 38.000 0.012 0.000 1.407 239 I HN 0.466 nan 8.210 nan 0.000 0.516 240 V N 0.000 119.920 119.914 0.010 0.000 2.409 240 V HA 0.000 4.123 4.120 0.005 0.000 0.244 240 V CA 0.000 62.305 62.300 0.009 0.000 1.235 240 V CB 0.000 31.826 31.823 0.005 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556