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 3gay_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLCTLRQMLG EARKHKYGVG AFNVNNMEQI QGIMKAVVQL KSPVILQCSR DATA SEQUENCE GALKYSDMIY LKKLCEAALE KHPDIPICIH LDHGDTLESV KMAIDLGFSS DATA SEQUENCE VMIDASHHPF DENVRITKEV VAYAHARGVS VEAELGTLGG IEXXXQNTVQ DATA SEQUENCE LTEPQDAKKF VELTGVDALA VAIGTSHGAY KFKSESDIRL AIDRVKTISD DATA SEQUENCE LTGIPLVMHG SSSVPKDVKD MINKYGGKMP DAVGVPIESI VHAIGEGVCK DATA SEQUENCE INVDSDSRMA MTGAIRKVFV EHPEKFDPRD YLGPGRDAIT EMLIPKIKAF DATA SEQUENCE GSAGHAGDYK VVSLEEAKAW YK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.341 177.300 0.069 0.000 1.155 2 P CA 0.000 63.133 63.100 0.054 0.000 0.800 2 P CB 0.000 31.730 31.700 0.049 0.000 0.726 3 L N 0.975 122.237 121.223 0.064 0.000 2.534 3 L HA 0.403 4.734 4.340 -0.015 0.000 0.271 3 L C -0.118 176.810 176.870 0.096 0.000 1.178 3 L CA 0.148 55.031 54.840 0.072 0.000 0.907 3 L CB -0.295 41.801 42.059 0.062 0.000 1.164 3 L HN 0.668 nan 8.230 nan 0.000 0.482 4 C N 4.502 123.873 119.300 0.118 0.000 2.561 4 C HA 0.803 5.254 4.460 -0.015 0.000 0.319 4 C C 0.606 175.694 174.990 0.165 0.000 1.198 4 C CA -0.044 59.071 59.018 0.162 0.000 1.665 4 C CB 1.192 29.058 27.740 0.211 0.000 2.258 4 C HN 1.007 nan 8.230 nan 0.000 0.493 5 T N 2.563 117.238 114.554 0.201 0.000 2.868 5 T HA 0.272 4.612 4.350 -0.015 0.000 0.292 5 T C 0.858 175.669 174.700 0.185 0.000 1.028 5 T CA -0.523 61.713 62.100 0.226 0.000 1.059 5 T CB 0.838 69.917 68.868 0.353 0.000 0.991 5 T HN 0.660 nan 8.240 nan 0.000 0.531 6 L N 0.572 121.896 121.223 0.170 0.000 2.109 6 L HA 0.165 4.496 4.340 -0.015 0.000 0.207 6 L C 2.904 179.808 176.870 0.058 0.000 1.086 6 L CA 1.459 56.353 54.840 0.090 0.000 0.760 6 L CB -0.827 41.280 42.059 0.080 0.000 0.910 6 L HN 0.822 nan 8.230 nan 0.000 0.437 7 R N -0.867 119.702 120.500 0.114 0.000 2.091 7 R HA -0.249 4.081 4.340 -0.015 0.000 0.238 7 R C 2.350 178.565 176.300 -0.141 0.000 1.136 7 R CA 2.168 58.268 56.100 -0.001 0.000 0.959 7 R CB -0.260 30.058 30.300 0.029 0.000 0.856 7 R HN 0.599 nan 8.270 nan 0.000 0.437 8 Q N -0.032 119.739 119.800 -0.048 0.000 2.062 8 Q HA -0.156 4.175 4.340 -0.015 0.000 0.196 8 Q C 2.201 178.058 176.000 -0.238 0.000 0.967 8 Q CA 1.443 57.152 55.803 -0.156 0.000 0.832 8 Q CB -0.057 28.706 28.738 0.042 0.000 0.899 8 Q HN 0.384 nan 8.270 nan 0.000 0.442 9 M N 0.210 119.758 119.600 -0.086 0.000 2.080 9 M HA -0.182 4.289 4.480 -0.015 0.000 0.260 9 M C 1.735 177.972 176.300 -0.105 0.000 1.068 9 M CA 1.481 56.757 55.300 -0.040 0.000 1.109 9 M CB 0.045 32.706 32.600 0.103 0.000 1.342 9 M HN 0.313 nan 8.290 nan 0.000 0.405 10 L N -0.963 120.189 121.223 -0.118 0.000 2.217 10 L HA -0.016 4.315 4.340 -0.015 0.000 0.211 10 L C 2.561 179.292 176.870 -0.232 0.000 1.107 10 L CA 0.850 55.591 54.840 -0.164 0.000 0.783 10 L CB -1.219 40.762 42.059 -0.129 0.000 0.919 10 L HN 0.478 nan 8.230 nan 0.000 0.442 11 G N -0.282 108.370 108.800 -0.246 0.000 2.418 11 G HA2 -0.207 3.744 3.960 -0.015 0.000 0.217 11 G HA3 -0.207 3.744 3.960 -0.015 0.000 0.217 11 G C 1.482 176.194 174.900 -0.312 0.000 1.158 11 G CA 0.270 45.203 45.100 -0.279 0.000 0.771 11 G HN 0.259 nan 8.290 nan 0.000 0.545 12 E N 0.750 120.749 120.200 -0.335 0.000 2.106 12 E HA -0.050 4.291 4.350 -0.015 0.000 0.192 12 E C 2.933 179.300 176.600 -0.389 0.000 0.984 12 E CA 0.945 57.183 56.400 -0.270 0.000 0.806 12 E CB -0.281 29.228 29.700 -0.317 0.000 0.750 12 E HN 0.378 nan 8.360 nan 0.000 0.458 13 A N 1.467 123.918 122.820 -0.615 0.000 1.898 13 A HA -0.173 4.137 4.320 -0.015 0.000 0.216 13 A C 2.203 179.360 177.584 -0.712 0.000 1.181 13 A CA 1.473 52.773 52.037 -1.230 0.000 0.620 13 A CB -0.434 18.118 19.000 -0.747 0.000 0.819 13 A HN 0.090 nan 8.150 nan 0.000 0.442 14 R N -0.142 120.097 120.500 -0.435 0.000 2.070 14 R HA -0.173 4.157 4.340 -0.015 0.000 0.233 14 R C 2.290 178.405 176.300 -0.308 0.000 1.137 14 R CA 1.983 57.898 56.100 -0.309 0.000 0.945 14 R CB -0.303 29.855 30.300 -0.238 0.000 0.845 14 R HN 0.509 nan 8.270 nan 0.000 0.430 15 K N -0.717 119.466 120.400 -0.361 0.000 2.127 15 K HA -0.189 4.121 4.320 -0.015 0.000 0.208 15 K C 0.963 177.259 176.600 -0.506 0.000 1.047 15 K CA 1.740 57.765 56.287 -0.437 0.000 0.927 15 K CB -0.009 32.164 32.500 -0.545 0.000 0.716 15 K HN 0.437 nan 8.250 nan 0.000 0.450 16 H N -0.118 118.838 119.070 -0.190 0.000 2.542 16 H HA 0.179 4.726 4.556 -0.016 0.000 0.283 16 H C -0.378 174.921 175.328 -0.048 0.000 1.059 16 H CA 0.051 56.059 56.048 -0.066 0.000 1.162 16 H CB 0.602 30.396 29.762 0.053 0.000 1.539 16 H HN 0.136 nan 8.280 nan 0.000 0.543 17 K N 0.864 121.211 120.400 -0.089 0.000 3.148 17 K HA -0.227 4.083 4.320 -0.015 0.000 0.267 17 K C -0.789 175.839 176.600 0.047 0.000 0.996 17 K CA 0.668 56.924 56.287 -0.052 0.000 0.737 17 K CB -1.941 30.561 32.500 0.003 0.000 1.308 17 K HN 0.474 nan 8.250 nan 0.000 0.470 18 Y N -2.552 117.735 120.300 -0.021 0.000 2.662 18 Y HA 0.796 5.336 4.550 -0.017 0.000 0.335 18 Y C 0.442 176.324 175.900 -0.030 0.000 1.066 18 Y CA -1.035 57.064 58.100 -0.001 0.000 1.116 18 Y CB 1.251 39.708 38.460 -0.005 0.000 1.308 18 Y HN -0.043 nan 8.280 nan 0.000 0.502 19 G N -0.089 108.877 108.800 0.276 0.000 2.481 19 G HA2 0.583 4.534 3.960 -0.015 0.000 0.315 19 G HA3 0.583 4.534 3.960 -0.015 0.000 0.315 19 G C -2.067 172.944 174.900 0.184 0.000 1.231 19 G CA -1.120 44.016 45.100 0.060 0.000 0.968 19 G HN 0.622 nan 8.290 nan 0.000 0.482 20 V N 0.755 120.688 119.914 0.031 0.000 2.409 20 V HA 0.644 4.755 4.120 -0.015 0.000 0.291 20 V C 0.948 176.981 176.094 -0.103 0.000 1.020 20 V CA -0.584 61.768 62.300 0.088 0.000 0.848 20 V CB 1.286 33.163 31.823 0.090 0.000 0.990 20 V HN 0.983 nan 8.190 nan 0.000 0.430 21 G N 3.307 112.109 108.800 0.004 0.000 2.406 21 G HA2 0.520 4.470 3.960 -0.015 0.000 0.251 21 G HA3 0.520 4.470 3.960 -0.015 0.000 0.251 21 G C -0.054 174.371 174.900 -0.792 0.000 1.271 21 G CA 0.171 45.042 45.100 -0.383 0.000 0.859 21 G HN 1.154 nan 8.290 nan 0.000 0.540 22 A N 2.130 124.447 122.820 -0.838 0.000 2.285 22 A HA 0.713 5.024 4.320 -0.015 0.000 0.310 22 A C -0.982 176.269 177.584 -0.555 0.000 1.266 22 A CA -0.632 51.082 52.037 -0.539 0.000 0.832 22 A CB 0.478 19.274 19.000 -0.340 0.000 1.163 22 A HN 0.523 nan 8.150 nan 0.000 0.499 23 F N 1.414 121.388 119.950 0.040 0.000 2.427 23 F HA 0.361 4.876 4.527 -0.020 0.000 0.346 23 F C 0.455 176.277 175.800 0.037 0.000 1.120 23 F CA -0.807 57.219 58.000 0.042 0.000 1.033 23 F CB 1.426 40.453 39.000 0.044 0.000 1.126 23 F HN 0.546 nan 8.300 nan 0.000 0.462 24 N N 1.581 120.399 118.700 0.197 0.000 2.513 24 N HA 0.473 5.204 4.740 -0.015 0.000 0.268 24 N C -0.908 174.676 175.510 0.124 0.000 1.180 24 N CA -0.258 52.870 53.050 0.130 0.000 0.948 24 N CB 1.065 39.604 38.487 0.087 0.000 1.083 24 N HN 0.434 nan 8.380 nan 0.000 0.455 25 V N -0.388 119.590 119.914 0.106 0.000 2.823 25 V HA 0.602 4.713 4.120 -0.015 0.000 0.312 25 V C -0.054 176.094 176.094 0.089 0.000 1.072 25 V CA -0.731 61.623 62.300 0.091 0.000 0.937 25 V CB 2.337 34.216 31.823 0.093 0.000 1.013 25 V HN 0.671 nan 8.190 nan 0.000 0.430 26 N N 1.716 120.465 118.700 0.082 0.000 2.218 26 N HA 0.127 4.857 4.740 -0.015 0.000 0.224 26 N C -0.254 175.378 175.510 0.204 0.000 1.248 26 N CA 0.543 53.660 53.050 0.110 0.000 0.875 26 N CB 0.975 39.430 38.487 -0.054 0.000 1.165 26 N HN 0.967 nan 8.380 nan 0.000 0.485 27 N N -0.649 118.139 118.700 0.147 0.000 3.364 27 N HA 0.135 4.866 4.740 -0.015 0.000 0.294 27 N C 0.346 175.912 175.510 0.093 0.000 1.562 27 N CA -0.633 52.505 53.050 0.147 0.000 0.862 27 N CB 0.650 39.243 38.487 0.176 0.000 1.691 27 N HN -0.236 nan 8.380 nan 0.000 0.572 28 M N -0.021 119.622 119.600 0.073 0.000 2.067 28 M HA -0.040 4.430 4.480 -0.015 0.000 0.260 28 M C 0.823 177.144 176.300 0.035 0.000 1.069 28 M CA 2.021 57.352 55.300 0.052 0.000 1.117 28 M CB -0.269 32.353 32.600 0.038 0.000 1.334 28 M HN 0.653 nan 8.290 nan 0.000 0.407 29 E N 0.343 120.558 120.200 0.024 0.000 2.153 29 E HA -0.229 4.112 4.350 -0.015 0.000 0.194 29 E C 1.971 178.573 176.600 0.004 0.000 0.988 29 E CA 1.568 57.972 56.400 0.007 0.000 0.811 29 E CB -0.186 29.513 29.700 -0.002 0.000 0.746 29 E HN 0.643 nan 8.360 nan 0.000 0.466 30 Q N -0.174 119.636 119.800 0.017 0.000 2.079 30 Q HA -0.056 4.275 4.340 -0.015 0.000 0.200 30 Q C 2.153 178.156 176.000 0.006 0.000 0.974 30 Q CA 0.982 56.789 55.803 0.007 0.000 0.840 30 Q CB -0.030 28.722 28.738 0.023 0.000 0.898 30 Q HN 0.332 nan 8.270 nan 0.000 0.430 31 I N 0.527 121.115 120.570 0.030 0.000 2.252 31 I HA -0.289 3.872 4.170 -0.015 0.000 0.245 31 I C 2.311 178.440 176.117 0.020 0.000 1.102 31 I CA 1.161 62.482 61.300 0.035 0.000 1.385 31 I CB -0.152 37.882 38.000 0.057 0.000 1.064 31 I HN 0.262 nan 8.210 nan 0.000 0.414 32 Q N 0.402 120.213 119.800 0.019 0.000 2.084 32 Q HA -0.151 4.179 4.340 -0.015 0.000 0.202 32 Q C 2.378 178.367 176.000 -0.018 0.000 0.978 32 Q CA 1.644 57.457 55.803 0.016 0.000 0.844 32 Q CB -0.437 28.309 28.738 0.013 0.000 0.898 32 Q HN 0.635 nan 8.270 nan 0.000 0.426 33 G N 0.839 109.617 108.800 -0.038 0.000 2.442 33 G HA2 -0.234 3.717 3.960 -0.015 0.000 0.219 33 G HA3 -0.234 3.717 3.960 -0.015 0.000 0.219 33 G C 1.384 176.212 174.900 -0.120 0.000 1.141 33 G CA 0.682 45.738 45.100 -0.073 0.000 0.763 33 G HN 0.226 nan 8.290 nan 0.000 0.554 34 I N 0.322 120.813 120.570 -0.131 0.000 2.286 34 I HA -0.099 4.062 4.170 -0.015 0.000 0.245 34 I C 2.768 178.797 176.117 -0.146 0.000 1.104 34 I CA 0.653 61.824 61.300 -0.213 0.000 1.397 34 I CB -0.101 37.802 38.000 -0.161 0.000 1.072 34 I HN 0.081 nan 8.210 nan 0.000 0.417 35 M N 0.344 119.894 119.600 -0.084 0.000 2.175 35 M HA -0.186 4.284 4.480 -0.015 0.000 0.264 35 M C 2.261 178.461 176.300 -0.166 0.000 1.063 35 M CA 1.558 56.790 55.300 -0.113 0.000 1.119 35 M CB -1.126 31.450 32.600 -0.041 0.000 1.377 35 M HN 0.158 nan 8.290 nan 0.000 0.415 36 K N 0.221 120.558 120.400 -0.104 0.000 2.057 36 K HA -0.116 4.194 4.320 -0.015 0.000 0.207 36 K C 1.953 178.486 176.600 -0.112 0.000 1.049 36 K CA 1.531 57.762 56.287 -0.092 0.000 0.931 36 K CB 0.030 32.496 32.500 -0.057 0.000 0.714 36 K HN 0.229 nan 8.250 nan 0.000 0.440 37 A N 0.809 123.553 122.820 -0.126 0.000 1.855 37 A HA -0.129 4.182 4.320 -0.015 0.000 0.215 37 A C 2.237 179.755 177.584 -0.109 0.000 1.191 37 A CA 1.892 53.853 52.037 -0.127 0.000 0.613 37 A CB -0.880 18.016 19.000 -0.174 0.000 0.829 37 A HN 0.293 nan 8.150 nan 0.000 0.442 38 V N -2.567 117.282 119.914 -0.108 0.000 2.515 38 V HA -0.118 3.993 4.120 -0.015 0.000 0.250 38 V C 2.135 178.166 176.094 -0.105 0.000 1.058 38 V CA 1.951 64.210 62.300 -0.067 0.000 1.064 38 V CB -1.105 30.714 31.823 -0.006 0.000 0.675 38 V HN 0.179 nan 8.190 nan 0.000 0.461 39 V N 0.604 120.413 119.914 -0.175 0.000 2.358 39 V HA -0.271 3.840 4.120 -0.015 0.000 0.246 39 V C 2.789 178.817 176.094 -0.110 0.000 1.047 39 V CA 2.507 64.691 62.300 -0.194 0.000 1.035 39 V CB -0.665 30.956 31.823 -0.337 0.000 0.658 39 V HN 0.702 nan 8.190 nan 0.000 0.452 40 Q N -0.239 119.504 119.800 -0.096 0.000 2.124 40 Q HA -0.164 4.167 4.340 -0.015 0.000 0.202 40 Q C 1.887 177.847 176.000 -0.067 0.000 0.977 40 Q CA 1.658 57.419 55.803 -0.070 0.000 0.850 40 Q CB -0.072 28.627 28.738 -0.066 0.000 0.901 40 Q HN 0.610 nan 8.270 nan 0.000 0.429 41 L N 0.425 121.606 121.223 -0.071 0.000 2.611 41 L HA 0.138 4.468 4.340 -0.015 0.000 0.229 41 L C -0.018 176.808 176.870 -0.074 0.000 1.137 41 L CA 0.015 54.815 54.840 -0.067 0.000 0.901 41 L CB 0.079 42.105 42.059 -0.056 0.000 1.098 41 L HN 0.124 nan 8.230 nan 0.000 0.456 42 K N 0.417 120.772 120.400 -0.074 0.000 3.156 42 K HA -0.189 4.122 4.320 -0.015 0.000 0.266 42 K C 0.199 176.757 176.600 -0.070 0.000 0.966 42 K CA 0.435 56.675 56.287 -0.078 0.000 0.719 42 K CB -1.511 30.936 32.500 -0.089 0.000 1.333 42 K HN 0.289 nan 8.250 nan 0.000 0.468 43 S N 0.606 116.281 115.700 -0.042 0.000 2.501 43 S HA 0.575 5.036 4.470 -0.015 0.000 0.301 43 S C -2.268 172.356 174.600 0.039 0.000 1.096 43 S CA -1.795 56.406 58.200 0.002 0.000 1.063 43 S CB 1.301 64.521 63.200 0.034 0.000 1.042 43 S HN 0.079 nan 8.310 nan 0.000 0.494 44 P HA 0.368 nan 4.420 nan 0.000 0.274 44 P C -0.992 176.396 177.300 0.146 0.000 1.256 44 P CA -0.423 62.753 63.100 0.126 0.000 0.795 44 P CB 0.842 32.682 31.700 0.233 0.000 1.038 45 V N 0.688 120.685 119.914 0.139 0.000 3.147 45 V HA 0.467 4.578 4.120 -0.015 0.000 0.299 45 V C -1.340 174.817 176.094 0.105 0.000 1.302 45 V CA -0.877 61.516 62.300 0.153 0.000 1.015 45 V CB 2.172 34.103 31.823 0.181 0.000 1.086 45 V HN 0.316 nan 8.190 nan 0.000 0.437 46 I N 5.688 126.298 120.570 0.067 0.000 2.410 46 I HA 0.467 4.628 4.170 -0.015 0.000 0.286 46 I C -0.712 175.434 176.117 0.049 0.000 1.009 46 I CA -0.405 60.902 61.300 0.011 0.000 1.111 46 I CB 1.709 39.651 38.000 -0.096 0.000 1.262 46 I HN 0.380 nan 8.210 nan 0.000 0.443 47 L N 7.366 128.622 121.223 0.056 0.000 2.264 47 L HA 0.440 4.771 4.340 -0.015 0.000 0.289 47 L C -0.243 176.652 176.870 0.041 0.000 1.044 47 L CA -0.538 54.344 54.840 0.070 0.000 0.807 47 L CB 0.919 43.003 42.059 0.042 0.000 1.192 47 L HN 0.602 nan 8.230 nan 0.000 0.425 48 Q N 2.609 122.461 119.800 0.087 0.000 2.342 48 Q HA 0.692 5.023 4.340 -0.015 0.000 0.267 48 Q C -1.399 174.677 176.000 0.127 0.000 1.038 48 Q CA -0.868 55.012 55.803 0.127 0.000 0.832 48 Q CB 2.401 31.264 28.738 0.209 0.000 1.323 48 Q HN 0.490 nan 8.270 nan 0.000 0.448 49 C N 1.864 121.266 119.300 0.171 0.000 2.364 49 C HA 0.641 5.092 4.460 -0.015 0.000 0.324 49 C C 0.456 175.570 174.990 0.206 0.000 1.234 49 C CA -0.709 58.432 59.018 0.205 0.000 1.417 49 C CB 0.893 28.815 27.740 0.303 0.000 2.101 49 C HN 0.969 nan 8.230 nan 0.000 0.466 50 S N 2.827 118.620 115.700 0.154 0.000 2.645 50 S HA 0.371 4.832 4.470 -0.015 0.000 0.266 50 S C 0.936 175.606 174.600 0.117 0.000 1.258 50 S CA -0.463 57.818 58.200 0.135 0.000 0.990 50 S CB 0.807 64.073 63.200 0.110 0.000 0.967 50 S HN 0.720 nan 8.310 nan 0.000 0.556 51 R N 0.633 121.189 120.500 0.094 0.000 2.096 51 R HA 0.040 4.371 4.340 -0.015 0.000 0.235 51 R C 2.495 178.842 176.300 0.078 0.000 1.127 51 R CA 1.475 57.616 56.100 0.070 0.000 0.968 51 R CB -1.113 29.218 30.300 0.051 0.000 0.861 51 R HN 0.860 nan 8.270 nan 0.000 0.440 52 G N 0.289 109.133 108.800 0.073 0.000 2.432 52 G HA2 -0.249 3.701 3.960 -0.015 0.000 0.219 52 G HA3 -0.249 3.701 3.960 -0.015 0.000 0.219 52 G C 1.498 176.463 174.900 0.108 0.000 1.135 52 G CA 0.736 45.880 45.100 0.073 0.000 0.767 52 G HN 0.416 nan 8.290 nan 0.000 0.550 53 A N 0.539 123.425 122.820 0.110 0.000 1.898 53 A HA 0.159 4.470 4.320 -0.015 0.000 0.216 53 A C 2.407 180.115 177.584 0.206 0.000 1.181 53 A CA 1.077 53.205 52.037 0.151 0.000 0.620 53 A CB -0.375 18.707 19.000 0.137 0.000 0.819 53 A HN 0.339 nan 8.150 nan 0.000 0.442 54 L N -0.519 120.805 121.223 0.169 0.000 2.083 54 L HA -0.192 4.139 4.340 -0.015 0.000 0.209 54 L C 2.645 179.601 176.870 0.144 0.000 1.083 54 L CA 1.855 56.788 54.840 0.156 0.000 0.752 54 L CB -0.359 41.764 42.059 0.108 0.000 0.899 54 L HN 0.470 nan 8.230 nan 0.000 0.433 55 K N -0.320 120.160 120.400 0.134 0.000 2.025 55 K HA -0.264 4.046 4.320 -0.015 0.000 0.207 55 K C 2.344 179.041 176.600 0.162 0.000 1.049 55 K CA 1.678 58.039 56.287 0.123 0.000 0.933 55 K CB -0.332 32.231 32.500 0.106 0.000 0.714 55 K HN 0.138 nan 8.250 nan 0.000 0.438 56 Y N 1.581 121.917 120.300 0.059 0.000 2.193 56 Y HA -0.215 4.325 4.550 -0.018 0.000 0.285 56 Y C 1.974 177.912 175.900 0.064 0.000 1.166 56 Y CA 2.106 60.237 58.100 0.052 0.000 1.181 56 Y CB -0.167 38.321 38.460 0.047 0.000 0.976 56 Y HN 0.197 nan 8.280 nan 0.000 0.520 57 S N -1.159 114.643 115.700 0.170 0.000 2.614 57 S HA 0.095 4.556 4.470 -0.015 0.000 0.230 57 S C 0.145 174.880 174.600 0.225 0.000 0.952 57 S CA 0.229 58.512 58.200 0.140 0.000 0.949 57 S CB -0.403 62.939 63.200 0.237 0.000 0.786 57 S HN 0.520 nan 8.310 nan 0.000 0.478 58 D N 1.037 121.530 120.400 0.155 0.000 2.860 58 D HA -0.297 4.334 4.640 -0.015 0.000 0.229 58 D C 0.835 177.205 176.300 0.116 0.000 1.169 58 D CA 1.213 55.301 54.000 0.147 0.000 0.737 58 D CB -1.707 39.220 40.800 0.211 0.000 1.080 58 D HN 0.616 nan 8.370 nan 0.000 0.424 59 M N -2.786 116.888 119.600 0.124 0.000 2.760 59 M HA -0.405 4.066 4.480 -0.015 0.000 0.130 59 M C 1.592 177.945 176.300 0.087 0.000 0.719 59 M CA 2.498 57.858 55.300 0.099 0.000 0.496 59 M CB -1.458 31.170 32.600 0.047 0.000 1.854 59 M HN 0.290 nan 8.290 nan 0.000 0.250 60 I N 0.287 120.862 120.570 0.008 0.000 2.286 60 I HA -0.220 3.940 4.170 -0.015 0.000 0.248 60 I C 1.968 178.030 176.117 -0.090 0.000 1.115 60 I CA 2.074 63.324 61.300 -0.084 0.000 1.392 60 I CB -0.363 37.507 38.000 -0.217 0.000 1.065 60 I HN 0.377 nan 8.210 nan 0.000 0.418 61 Y N -0.829 119.499 120.300 0.045 0.000 2.242 61 Y HA -0.177 4.409 4.550 0.060 0.000 0.291 61 Y C 2.258 178.198 175.900 0.065 0.000 1.137 61 Y CA 1.327 59.453 58.100 0.043 0.000 1.181 61 Y CB -0.636 37.838 38.460 0.023 0.000 0.989 61 Y HN 0.191 nan 8.280 nan 0.000 0.527 62 L N 0.570 121.933 121.223 0.233 0.000 2.109 62 L HA -0.110 4.221 4.340 -0.015 0.000 0.207 62 L C 2.342 179.309 176.870 0.162 0.000 1.086 62 L CA 1.670 56.628 54.840 0.196 0.000 0.760 62 L CB -0.738 41.450 42.059 0.216 0.000 0.910 62 L HN 0.098 nan 8.230 nan 0.000 0.437 63 K N -0.815 119.681 120.400 0.160 0.000 2.026 63 K HA -0.193 4.117 4.320 -0.015 0.000 0.208 63 K C 2.036 178.692 176.600 0.094 0.000 1.048 63 K CA 1.192 57.569 56.287 0.150 0.000 0.929 63 K CB 0.064 32.643 32.500 0.132 0.000 0.713 63 K HN 0.122 nan 8.250 nan 0.000 0.439 64 K N 0.924 121.367 120.400 0.071 0.000 2.057 64 K HA -0.083 4.228 4.320 -0.015 0.000 0.206 64 K C 2.223 178.864 176.600 0.067 0.000 1.050 64 K CA 0.982 57.301 56.287 0.053 0.000 0.935 64 K CB -0.353 32.164 32.500 0.028 0.000 0.715 64 K HN 0.248 nan 8.250 nan 0.000 0.439 65 L N 0.385 121.664 121.223 0.093 0.000 2.042 65 L HA -0.254 4.077 4.340 -0.015 0.000 0.210 65 L C 2.658 179.567 176.870 0.066 0.000 1.076 65 L CA 1.097 55.988 54.840 0.085 0.000 0.749 65 L CB -0.546 41.576 42.059 0.105 0.000 0.893 65 L HN 0.158 nan 8.230 nan 0.000 0.432 66 C N -0.300 119.037 119.300 0.061 0.000 2.440 66 C HA -0.119 4.332 4.460 -0.015 0.000 0.278 66 C C 2.608 177.621 174.990 0.037 0.000 1.295 66 C CA 0.455 59.495 59.018 0.036 0.000 1.738 66 C CB -0.738 26.998 27.740 -0.007 0.000 1.987 66 C HN 0.508 nan 8.230 nan 0.000 0.492 67 E N 1.051 121.276 120.200 0.042 0.000 2.110 67 E HA -0.179 4.162 4.350 -0.015 0.000 0.193 67 E C 2.364 178.981 176.600 0.028 0.000 0.988 67 E CA 1.349 57.770 56.400 0.035 0.000 0.804 67 E CB -0.232 29.489 29.700 0.035 0.000 0.745 67 E HN 0.687 nan 8.360 nan 0.000 0.458 68 A N 1.522 124.360 122.820 0.030 0.000 1.902 68 A HA -0.138 4.173 4.320 -0.015 0.000 0.217 68 A C 2.400 179.992 177.584 0.013 0.000 1.181 68 A CA 1.723 53.770 52.037 0.016 0.000 0.623 68 A CB -0.640 18.374 19.000 0.023 0.000 0.818 68 A HN 0.301 nan 8.150 nan 0.000 0.443 69 A N -0.322 122.527 122.820 0.049 0.000 1.877 69 A HA -0.055 4.256 4.320 -0.015 0.000 0.216 69 A C 2.165 179.810 177.584 0.101 0.000 1.186 69 A CA 1.551 53.651 52.037 0.104 0.000 0.620 69 A CB -0.635 18.432 19.000 0.112 0.000 0.822 69 A HN 0.467 nan 8.150 nan 0.000 0.443 70 L N -0.976 120.285 121.223 0.063 0.000 2.131 70 L HA -0.177 4.154 4.340 -0.015 0.000 0.210 70 L C 2.629 179.519 176.870 0.032 0.000 1.092 70 L CA 1.748 56.621 54.840 0.056 0.000 0.759 70 L CB -0.322 41.763 42.059 0.043 0.000 0.903 70 L HN 0.575 nan 8.230 nan 0.000 0.435 71 E N 0.290 120.493 120.200 0.004 0.000 2.112 71 E HA -0.233 4.108 4.350 -0.015 0.000 0.190 71 E C 2.183 178.742 176.600 -0.068 0.000 0.979 71 E CA 0.734 57.122 56.400 -0.020 0.000 0.814 71 E CB 0.191 29.879 29.700 -0.020 0.000 0.762 71 E HN 0.281 nan 8.360 nan 0.000 0.460 72 K N -0.466 119.852 120.400 -0.136 0.000 2.155 72 K HA -0.093 4.218 4.320 -0.015 0.000 0.203 72 K C 0.272 176.588 176.600 -0.473 0.000 1.052 72 K CA 0.904 56.992 56.287 -0.331 0.000 0.948 72 K CB 0.192 32.409 32.500 -0.472 0.000 0.728 72 K HN 0.167 nan 8.250 nan 0.000 0.448 73 H N 0.224 119.295 119.070 0.002 0.000 2.386 73 H HA 0.162 4.707 4.556 -0.018 0.000 0.232 73 H C -2.116 173.212 175.328 0.000 0.000 1.416 73 H CA -1.823 54.224 56.048 -0.001 0.000 1.285 73 H CB 1.250 31.012 29.762 0.000 0.000 1.625 73 H HN 0.231 nan 8.280 nan 0.000 0.521 74 P HA -0.128 nan 4.420 nan 0.000 0.223 74 P C 0.499 177.824 177.300 0.041 0.000 1.144 74 P CA 1.016 64.143 63.100 0.044 0.000 0.783 74 P CB 0.547 32.258 31.700 0.018 0.000 0.771 75 D N -0.921 119.506 120.400 0.044 0.000 2.349 75 D HA 0.072 4.703 4.640 -0.015 0.000 0.215 75 D C 0.781 177.078 176.300 -0.004 0.000 1.016 75 D CA 0.340 54.348 54.000 0.013 0.000 0.870 75 D CB 0.081 40.885 40.800 0.006 0.000 0.917 75 D HN 0.175 nan 8.370 nan 0.000 0.524 76 I N 1.869 122.453 120.570 0.024 0.000 2.353 76 I HA 0.232 4.393 4.170 -0.015 0.000 0.293 76 I C -2.299 173.831 176.117 0.021 0.000 0.992 76 I CA -2.759 58.543 61.300 0.003 0.000 1.268 76 I CB 1.101 39.104 38.000 0.005 0.000 1.387 76 I HN -0.377 nan 8.210 nan 0.000 0.478 77 P HA 0.328 nan 4.420 nan 0.000 0.276 77 P C -0.630 176.728 177.300 0.097 0.000 1.253 77 P CA 0.160 63.303 63.100 0.071 0.000 0.766 77 P CB 0.440 32.200 31.700 0.099 0.000 0.845 78 I N 3.351 123.978 120.570 0.096 0.000 2.439 78 I HA 0.269 4.429 4.170 -0.015 0.000 0.285 78 I C -0.172 175.992 176.117 0.078 0.000 1.021 78 I CA -0.830 60.519 61.300 0.083 0.000 1.091 78 I CB 1.693 39.733 38.000 0.067 0.000 1.242 78 I HN 0.322 nan 8.210 nan 0.000 0.439 79 C N 8.118 127.463 119.300 0.074 0.000 2.330 79 C HA 0.573 5.024 4.460 -0.015 0.000 0.344 79 C C -0.087 174.912 174.990 0.015 0.000 1.273 79 C CA -0.429 58.628 59.018 0.065 0.000 1.879 79 C CB -0.057 27.726 27.740 0.071 0.000 2.376 79 C HN 0.565 nan 8.230 nan 0.000 0.534 80 I N 6.214 126.760 120.570 -0.039 0.000 2.328 80 I HA 0.301 4.462 4.170 -0.015 0.000 0.287 80 I C -0.093 175.900 176.117 -0.208 0.000 1.012 80 I CA 0.145 61.294 61.300 -0.252 0.000 1.195 80 I CB 0.582 38.294 38.000 -0.481 0.000 1.350 80 I HN 0.809 nan 8.210 nan 0.000 0.464 81 H N 5.986 124.934 119.070 -0.205 0.000 2.495 81 H HA 0.532 5.078 4.556 -0.016 0.000 0.348 81 H C -1.136 174.341 175.328 0.249 0.000 1.113 81 H CA -0.734 55.350 56.048 0.060 0.000 1.195 81 H CB 1.927 31.711 29.762 0.037 0.000 1.521 81 H HN 0.481 nan 8.280 nan 0.000 0.509 82 L N 4.408 125.655 121.223 0.039 0.000 2.278 82 L HA 0.267 4.598 4.340 -0.015 0.000 0.287 82 L C -0.594 176.111 176.870 -0.275 0.000 1.072 82 L CA -0.145 54.741 54.840 0.076 0.000 0.819 82 L CB 0.346 42.411 42.059 0.009 0.000 1.176 82 L HN 0.696 nan 8.230 nan 0.000 0.435 83 D N 3.888 124.268 120.400 -0.035 0.000 2.256 83 D HA 0.184 4.815 4.640 -0.015 0.000 0.250 83 D C 0.050 176.387 176.300 0.062 0.000 1.093 83 D CA 0.442 54.445 54.000 0.005 0.000 0.882 83 D CB 0.398 41.280 40.800 0.138 0.000 1.185 83 D HN 0.616 nan 8.370 nan 0.000 0.437 84 H N 1.280 120.425 119.070 0.126 0.000 2.626 84 H HA -0.144 4.402 4.556 -0.017 0.000 0.317 84 H C 0.506 175.866 175.328 0.055 0.000 1.140 84 H CA 0.950 57.063 56.048 0.107 0.000 1.134 84 H CB -1.450 28.386 29.762 0.123 0.000 1.486 84 H HN 0.442 nan 8.280 nan 0.000 0.417 85 G N 1.024 109.864 108.800 0.067 0.000 2.441 85 G HA2 0.194 4.144 3.960 -0.015 0.000 0.243 85 G HA3 0.194 4.144 3.960 -0.015 0.000 0.243 85 G C 1.003 175.940 174.900 0.061 0.000 1.281 85 G CA 0.241 45.362 45.100 0.035 0.000 0.854 85 G HN 0.444 nan 8.290 nan 0.000 0.560 86 D N -0.411 120.018 120.400 0.049 0.000 2.423 86 D HA 0.036 4.667 4.640 -0.015 0.000 0.212 86 D C 1.128 177.448 176.300 0.033 0.000 1.060 86 D CA 0.768 54.805 54.000 0.062 0.000 0.872 86 D CB 0.152 40.991 40.800 0.066 0.000 1.012 86 D HN 0.506 nan 8.370 nan 0.000 0.503 87 T N -2.697 111.854 114.554 -0.005 0.000 2.865 87 T HA 0.382 4.723 4.350 -0.015 0.000 0.294 87 T C 0.703 175.357 174.700 -0.077 0.000 1.119 87 T CA -0.813 61.266 62.100 -0.035 0.000 1.007 87 T CB 1.804 70.649 68.868 -0.039 0.000 1.225 87 T HN -0.093 nan 8.240 nan 0.000 0.515 88 L N 0.717 121.876 121.223 -0.108 0.000 2.131 88 L HA 0.080 4.411 4.340 -0.015 0.000 0.210 88 L C 2.257 178.996 176.870 -0.218 0.000 1.092 88 L CA 1.983 56.716 54.840 -0.178 0.000 0.759 88 L CB -1.042 40.898 42.059 -0.197 0.000 0.903 88 L HN 0.800 nan 8.230 nan 0.000 0.435 89 E N -0.283 119.821 120.200 -0.160 0.000 2.077 89 E HA -0.173 4.168 4.350 -0.015 0.000 0.193 89 E C 2.412 178.934 176.600 -0.130 0.000 0.989 89 E CA 1.470 57.781 56.400 -0.147 0.000 0.800 89 E CB -0.483 29.159 29.700 -0.098 0.000 0.746 89 E HN 0.728 nan 8.360 nan 0.000 0.452 90 S N -0.297 115.341 115.700 -0.103 0.000 2.423 90 S HA -0.092 4.369 4.470 -0.015 0.000 0.231 90 S C 2.107 176.629 174.600 -0.130 0.000 1.014 90 S CA 0.869 59.011 58.200 -0.096 0.000 0.965 90 S CB -0.400 62.765 63.200 -0.059 0.000 0.785 90 S HN 0.078 nan 8.310 nan 0.000 0.495 91 V N 2.072 121.905 119.914 -0.134 0.000 2.379 91 V HA -0.080 4.031 4.120 -0.015 0.000 0.245 91 V C 2.649 178.667 176.094 -0.126 0.000 1.044 91 V CA 1.793 64.017 62.300 -0.125 0.000 1.036 91 V CB -0.561 31.196 31.823 -0.109 0.000 0.664 91 V HN 0.495 nan 8.190 nan 0.000 0.453 92 K N -0.607 119.671 120.400 -0.203 0.000 2.057 92 K HA -0.158 4.153 4.320 -0.015 0.000 0.207 92 K C 2.220 178.775 176.600 -0.074 0.000 1.049 92 K CA 1.474 57.673 56.287 -0.146 0.000 0.931 92 K CB -0.278 32.060 32.500 -0.270 0.000 0.714 92 K HN 0.305 nan 8.250 nan 0.000 0.440 93 M N 1.136 120.663 119.600 -0.123 0.000 2.080 93 M HA -0.168 4.303 4.480 -0.015 0.000 0.260 93 M C 2.173 178.341 176.300 -0.220 0.000 1.068 93 M CA 1.944 57.165 55.300 -0.132 0.000 1.109 93 M CB -0.481 32.042 32.600 -0.128 0.000 1.342 93 M HN 0.148 nan 8.290 nan 0.000 0.405 94 A N 0.504 123.120 122.820 -0.340 0.000 1.902 94 A HA -0.138 4.173 4.320 -0.015 0.000 0.217 94 A C 2.102 179.412 177.584 -0.458 0.000 1.181 94 A CA 1.560 53.151 52.037 -0.743 0.000 0.623 94 A CB -0.904 17.635 19.000 -0.769 0.000 0.818 94 A HN 0.613 nan 8.150 nan 0.000 0.443 95 I N -0.051 120.438 120.570 -0.134 0.000 2.286 95 I HA -0.222 3.939 4.170 -0.015 0.000 0.248 95 I C 1.543 177.684 176.117 0.041 0.000 1.115 95 I CA 1.385 62.709 61.300 0.041 0.000 1.392 95 I CB -0.463 37.620 38.000 0.139 0.000 1.065 95 I HN 0.242 nan 8.210 nan 0.000 0.418 96 D N 0.837 121.239 120.400 0.003 0.000 2.219 96 D HA -0.090 4.541 4.640 -0.015 0.000 0.205 96 D C 2.017 178.330 176.300 0.022 0.000 0.970 96 D CA 1.063 55.074 54.000 0.017 0.000 0.851 96 D CB -0.107 40.695 40.800 0.003 0.000 0.943 96 D HN 0.331 nan 8.370 nan 0.000 0.488 97 L N -0.614 120.604 121.223 -0.008 0.000 2.627 97 L HA 0.168 4.499 4.340 -0.015 0.000 0.233 97 L C 1.480 178.489 176.870 0.231 0.000 1.144 97 L CA 0.341 55.230 54.840 0.081 0.000 0.892 97 L CB -0.077 42.010 42.059 0.048 0.000 1.039 97 L HN 0.123 nan 8.230 nan 0.000 0.442 98 G N -0.663 108.264 108.800 0.211 0.000 2.175 98 G HA2 -0.280 3.671 3.960 -0.015 0.000 0.244 98 G HA3 -0.280 3.671 3.960 -0.015 0.000 0.244 98 G C 0.324 175.428 174.900 0.340 0.000 0.982 98 G CA -0.547 44.692 45.100 0.231 0.000 0.641 98 G HN 0.231 nan 8.290 nan 0.000 0.527 99 F N 1.403 121.391 119.950 0.063 0.000 2.589 99 F HA 0.282 4.778 4.527 -0.052 0.000 0.352 99 F C 1.940 177.794 175.800 0.089 0.000 1.168 99 F CA 0.462 58.508 58.000 0.077 0.000 1.353 99 F CB 0.877 39.917 39.000 0.067 0.000 1.116 99 F HN 0.210 nan 8.300 nan 0.000 0.608 100 S N -0.509 115.336 115.700 0.243 0.000 2.539 100 S HA 0.191 4.652 4.470 -0.015 0.000 0.221 100 S C 0.126 174.870 174.600 0.239 0.000 0.987 100 S CA -0.147 58.175 58.200 0.203 0.000 0.929 100 S CB 0.505 63.796 63.200 0.151 0.000 0.832 100 S HN 0.478 nan 8.310 nan 0.000 0.492 101 S N 0.421 116.297 115.700 0.292 0.000 2.547 101 S HA 0.682 5.142 4.470 -0.015 0.000 0.270 101 S C -1.342 173.429 174.600 0.284 0.000 1.150 101 S CA -0.252 58.148 58.200 0.332 0.000 0.850 101 S CB 1.559 65.008 63.200 0.415 0.000 1.118 101 S HN 0.985 nan 8.310 nan 0.000 0.461 102 V N 1.697 121.718 119.914 0.179 0.000 3.049 102 V HA 0.757 4.868 4.120 -0.015 0.000 0.309 102 V C -0.765 175.305 176.094 -0.041 0.000 1.148 102 V CA -0.956 61.317 62.300 -0.046 0.000 0.990 102 V CB 1.874 33.703 31.823 0.010 0.000 1.039 102 V HN 1.013 nan 8.190 nan 0.000 0.430 103 M N 4.342 123.837 119.600 -0.175 0.000 2.294 103 M HA 0.719 5.189 4.480 -0.015 0.000 0.335 103 M C -1.710 174.585 176.300 -0.009 0.000 1.079 103 M CA -0.857 54.442 55.300 -0.001 0.000 0.982 103 M CB 1.605 34.219 32.600 0.023 0.000 1.651 103 M HN 0.911 nan 8.290 nan 0.000 0.437 104 I N 5.226 125.811 120.570 0.026 0.000 2.328 104 I HA 0.350 4.511 4.170 -0.015 0.000 0.287 104 I C -1.263 174.887 176.117 0.055 0.000 1.012 104 I CA 0.036 61.353 61.300 0.028 0.000 1.195 104 I CB 0.931 38.938 38.000 0.012 0.000 1.350 104 I HN 0.616 nan 8.210 nan 0.000 0.464 105 D N 6.471 126.917 120.400 0.078 0.000 2.443 105 D HA 0.543 5.174 4.640 -0.015 0.000 0.221 105 D C -0.112 176.265 176.300 0.128 0.000 1.097 105 D CA -0.227 53.834 54.000 0.102 0.000 0.865 105 D CB 1.320 42.242 40.800 0.205 0.000 1.034 105 D HN 0.605 nan 8.370 nan 0.000 0.511 106 A N 2.820 125.707 122.820 0.112 0.000 2.676 106 A HA 0.180 4.491 4.320 -0.015 0.000 0.297 106 A C 1.551 179.211 177.584 0.127 0.000 1.132 106 A CA 0.032 52.191 52.037 0.204 0.000 0.972 106 A CB -0.235 18.862 19.000 0.162 0.000 1.197 106 A HN 0.448 nan 8.150 nan 0.000 0.524 107 S N -0.569 115.134 115.700 0.004 0.000 2.447 107 S HA -0.152 4.308 4.470 -0.015 0.000 0.233 107 S C 1.195 175.657 174.600 -0.230 0.000 1.006 107 S CA 1.151 59.260 58.200 -0.151 0.000 0.957 107 S CB -0.693 62.361 63.200 -0.245 0.000 0.773 107 S HN 0.676 nan 8.310 nan 0.000 0.507 108 H N 0.704 119.734 119.070 -0.067 0.000 2.533 108 H HA 0.258 4.804 4.556 -0.016 0.000 0.271 108 H C 0.052 175.262 175.328 -0.196 0.000 1.000 108 H CA 0.272 56.239 56.048 -0.135 0.000 1.149 108 H CB 0.009 29.667 29.762 -0.172 0.000 1.375 108 H HN 0.517 nan 8.280 nan 0.000 0.582 109 H N 0.448 119.547 119.070 0.048 0.000 2.567 109 H HA 0.245 4.791 4.556 -0.016 0.000 0.345 109 H C -1.957 173.390 175.328 0.031 0.000 1.169 109 H CA -1.957 54.116 56.048 0.042 0.000 1.227 109 H CB 1.462 31.243 29.762 0.032 0.000 1.607 109 H HN 0.054 nan 8.280 nan 0.000 0.534 110 P HA -0.074 nan 4.420 nan 0.000 0.270 110 P C 0.913 178.327 177.300 0.189 0.000 1.223 110 P CA 0.042 63.239 63.100 0.161 0.000 0.785 110 P CB 0.505 32.291 31.700 0.144 0.000 0.923 111 F N 2.135 122.122 119.950 0.062 0.000 2.063 111 F HA -0.336 4.183 4.527 -0.014 0.000 0.298 111 F C 1.715 177.585 175.800 0.116 0.000 1.105 111 F CA 2.104 60.157 58.000 0.088 0.000 1.215 111 F CB -0.321 38.722 39.000 0.071 0.000 0.972 111 F HN 0.312 nan 8.300 nan 0.000 0.483 112 D N -0.389 120.184 120.400 0.289 0.000 2.178 112 D HA -0.174 4.457 4.640 -0.015 0.000 0.202 112 D C 2.052 178.362 176.300 0.017 0.000 0.974 112 D CA 1.435 55.522 54.000 0.146 0.000 0.841 112 D CB -0.352 40.549 40.800 0.168 0.000 0.953 112 D HN 0.420 nan 8.370 nan 0.000 0.478 113 E N 1.072 121.285 120.200 0.022 0.000 2.112 113 E HA -0.124 4.217 4.350 -0.015 0.000 0.190 113 E C 1.720 178.268 176.600 -0.086 0.000 0.979 113 E CA 0.581 56.948 56.400 -0.056 0.000 0.814 113 E CB -0.207 29.453 29.700 -0.067 0.000 0.762 113 E HN 0.005 nan 8.360 nan 0.000 0.460 114 N N 0.032 118.723 118.700 -0.017 0.000 2.069 114 N HA -0.139 4.592 4.740 -0.015 0.000 0.191 114 N C 1.710 177.238 175.510 0.029 0.000 1.031 114 N CA 1.659 54.725 53.050 0.027 0.000 0.852 114 N CB -0.412 38.083 38.487 0.014 0.000 1.018 114 N HN 0.126 nan 8.380 nan 0.000 0.423 115 V N 1.294 121.159 119.914 -0.081 0.000 2.295 115 V HA -0.177 3.934 4.120 -0.015 0.000 0.246 115 V C 2.718 178.712 176.094 -0.168 0.000 1.049 115 V CA 1.884 64.046 62.300 -0.229 0.000 1.024 115 V CB -0.586 31.035 31.823 -0.337 0.000 0.648 115 V HN 0.383 nan 8.190 nan 0.000 0.447 116 R N -0.186 120.245 120.500 -0.115 0.000 2.080 116 R HA -0.163 4.168 4.340 -0.015 0.000 0.236 116 R C 2.302 178.541 176.300 -0.101 0.000 1.137 116 R CA 2.108 58.149 56.100 -0.098 0.000 0.943 116 R CB -0.351 29.900 30.300 -0.081 0.000 0.846 116 R HN 0.463 nan 8.270 nan 0.000 0.431 117 I N 0.081 120.588 120.570 -0.106 0.000 2.179 117 I HA -0.265 3.896 4.170 -0.015 0.000 0.242 117 I C 2.175 178.247 176.117 -0.076 0.000 1.088 117 I CA 1.649 62.890 61.300 -0.097 0.000 1.357 117 I CB -0.431 37.503 38.000 -0.110 0.000 1.051 117 I HN 0.286 nan 8.210 nan 0.000 0.409 118 T N 0.651 115.167 114.554 -0.063 0.000 2.708 118 T HA -0.184 4.156 4.350 -0.015 0.000 0.266 118 T C 1.896 176.520 174.700 -0.126 0.000 1.037 118 T CA 1.272 63.333 62.100 -0.066 0.000 1.146 118 T CB -0.168 68.686 68.868 -0.024 0.000 0.865 118 T HN 0.292 nan 8.240 nan 0.000 0.435 119 K N 0.755 121.064 120.400 -0.152 0.000 2.103 119 K HA -0.139 4.172 4.320 -0.015 0.000 0.207 119 K C 2.403 178.935 176.600 -0.112 0.000 1.048 119 K CA 1.248 57.446 56.287 -0.149 0.000 0.930 119 K CB -0.111 32.308 32.500 -0.135 0.000 0.716 119 K HN 0.457 nan 8.250 nan 0.000 0.444 120 E N 0.614 120.760 120.200 -0.091 0.000 2.077 120 E HA -0.165 4.175 4.350 -0.015 0.000 0.193 120 E C 1.901 178.468 176.600 -0.056 0.000 0.989 120 E CA 0.975 57.335 56.400 -0.066 0.000 0.800 120 E CB 0.201 29.860 29.700 -0.070 0.000 0.746 120 E HN 0.020 nan 8.360 nan 0.000 0.452 121 V N 0.319 120.187 119.914 -0.077 0.000 2.427 121 V HA -0.211 3.899 4.120 -0.015 0.000 0.248 121 V C 2.328 178.367 176.094 -0.092 0.000 1.051 121 V CA 1.210 63.471 62.300 -0.065 0.000 1.048 121 V CB -0.045 31.737 31.823 -0.068 0.000 0.666 121 V HN 0.210 nan 8.190 nan 0.000 0.456 122 V N 0.231 120.034 119.914 -0.185 0.000 2.343 122 V HA -0.248 3.863 4.120 -0.015 0.000 0.247 122 V C 2.671 178.565 176.094 -0.333 0.000 1.051 122 V CA 1.976 64.040 62.300 -0.393 0.000 1.036 122 V CB -0.981 30.595 31.823 -0.411 0.000 0.654 122 V HN 0.567 nan 8.190 nan 0.000 0.451 123 A N -1.107 121.625 122.820 -0.146 0.000 1.902 123 A HA -0.269 4.042 4.320 -0.015 0.000 0.217 123 A C 2.154 179.735 177.584 -0.004 0.000 1.181 123 A CA 2.107 54.109 52.037 -0.059 0.000 0.623 123 A CB -0.748 18.241 19.000 -0.018 0.000 0.818 123 A HN 0.622 nan 8.150 nan 0.000 0.443 124 Y N 0.304 120.546 120.300 -0.098 0.000 2.163 124 Y HA -0.024 4.515 4.550 -0.019 0.000 0.288 124 Y C 2.702 178.569 175.900 -0.054 0.000 1.136 124 Y CA 1.352 59.414 58.100 -0.064 0.000 1.147 124 Y CB -0.389 38.034 38.460 -0.061 0.000 0.987 124 Y HN 0.310 nan 8.280 nan 0.000 0.509 125 A N -0.638 122.237 122.820 0.091 0.000 1.873 125 A HA -0.203 4.108 4.320 -0.015 0.000 0.215 125 A C 1.903 179.494 177.584 0.012 0.000 1.186 125 A CA 1.888 53.950 52.037 0.043 0.000 0.616 125 A CB -1.270 17.746 19.000 0.026 0.000 0.823 125 A HN 0.729 nan 8.150 nan 0.000 0.442 126 H N -0.923 118.014 119.070 -0.222 0.000 2.521 126 H HA 0.079 4.625 4.556 -0.017 0.000 0.286 126 H C 2.257 177.501 175.328 -0.140 0.000 1.034 126 H CA 0.292 56.097 56.048 -0.405 0.000 1.278 126 H CB 0.094 29.391 29.762 -0.775 0.000 1.386 126 H HN 0.576 nan 8.280 nan 0.000 0.567 127 A N 0.994 123.808 122.820 -0.010 0.000 2.066 127 A HA -0.082 4.229 4.320 -0.015 0.000 0.218 127 A C 1.969 179.515 177.584 -0.064 0.000 1.157 127 A CA 0.870 52.882 52.037 -0.042 0.000 0.670 127 A CB -0.016 18.912 19.000 -0.121 0.000 0.804 127 A HN 0.316 nan 8.150 nan 0.000 0.453 128 R N -1.768 118.688 120.500 -0.073 0.000 2.509 128 R HA 0.305 4.635 4.340 -0.015 0.000 0.300 128 R C 1.110 177.420 176.300 0.017 0.000 0.985 128 R CA 0.492 56.557 56.100 -0.057 0.000 1.092 128 R CB 0.305 30.538 30.300 -0.111 0.000 1.237 128 R HN 0.545 nan 8.270 nan 0.000 0.546 129 G N 0.746 109.596 108.800 0.083 0.000 2.184 129 G HA2 -0.274 3.676 3.960 -0.015 0.000 0.264 129 G HA3 -0.274 3.676 3.960 -0.015 0.000 0.264 129 G C 0.235 175.262 174.900 0.212 0.000 0.975 129 G CA 0.193 45.382 45.100 0.149 0.000 0.642 129 G HN 0.157 nan 8.290 nan 0.000 0.536 130 V N 1.640 121.662 119.914 0.181 0.000 2.530 130 V HA 0.485 4.596 4.120 -0.015 0.000 0.282 130 V C 1.082 177.344 176.094 0.280 0.000 1.048 130 V CA 0.202 62.628 62.300 0.210 0.000 0.997 130 V CB 1.543 33.464 31.823 0.163 0.000 0.987 130 V HN 0.391 nan 8.190 nan 0.000 0.477 131 S N 3.507 119.386 115.700 0.300 0.000 2.592 131 S HA 0.521 4.982 4.470 -0.015 0.000 0.271 131 S C -0.256 174.493 174.600 0.249 0.000 1.326 131 S CA -0.514 57.880 58.200 0.324 0.000 1.024 131 S CB 1.429 64.805 63.200 0.294 0.000 0.921 131 S HN 0.499 nan 8.310 nan 0.000 0.527 132 V N 2.088 122.139 119.914 0.228 0.000 2.531 132 V HA 0.436 4.547 4.120 -0.015 0.000 0.301 132 V C -0.131 176.052 176.094 0.148 0.000 1.034 132 V CA -0.695 61.683 62.300 0.130 0.000 0.865 132 V CB 1.679 33.484 31.823 -0.030 0.000 0.995 132 V HN 0.900 nan 8.190 nan 0.000 0.424 133 E N 3.261 123.566 120.200 0.174 0.000 2.183 133 E HA 0.812 5.153 4.350 -0.015 0.000 0.271 133 E C -0.668 176.013 176.600 0.135 0.000 0.919 133 E CA -0.423 56.078 56.400 0.167 0.000 0.781 133 E CB 2.054 31.895 29.700 0.236 0.000 1.140 133 E HN 0.872 nan 8.360 nan 0.000 0.402 134 A N 3.649 126.551 122.820 0.138 0.000 2.486 134 A HA 0.587 4.898 4.320 -0.015 0.000 0.289 134 A C -1.143 176.469 177.584 0.047 0.000 1.176 134 A CA -0.701 51.416 52.037 0.135 0.000 0.757 134 A CB 1.753 20.925 19.000 0.286 0.000 1.337 134 A HN 0.716 nan 8.150 nan 0.000 0.423 135 E N -0.413 119.749 120.200 -0.064 0.000 2.266 135 E HA 0.584 4.924 4.350 -0.015 0.000 0.268 135 E C -2.245 174.107 176.600 -0.414 0.000 0.879 135 E CA -0.624 55.657 56.400 -0.198 0.000 0.762 135 E CB 1.878 31.466 29.700 -0.187 0.000 1.199 135 E HN 0.534 nan 8.360 nan 0.000 0.422 136 L N 3.768 124.734 121.223 -0.429 0.000 2.372 136 L HA 0.754 5.085 4.340 -0.015 0.000 0.274 136 L C -0.496 176.217 176.870 -0.262 0.000 0.988 136 L CA 0.625 55.173 54.840 -0.487 0.000 0.833 136 L CB 1.414 43.121 42.059 -0.586 0.000 1.236 136 L HN 0.701 nan 8.230 nan 0.000 0.410 137 G N 2.178 110.844 108.800 -0.224 0.000 2.629 137 G HA2 0.191 4.142 3.960 -0.015 0.000 0.686 137 G HA3 0.191 4.142 3.960 -0.015 0.000 0.686 137 G C -0.580 174.187 174.900 -0.221 0.000 1.232 137 G CA -0.457 44.538 45.100 -0.174 0.000 0.803 137 G HN 1.102 nan 8.290 nan 0.000 0.638 138 T N -0.685 113.741 114.554 -0.214 0.000 2.888 138 T HA 0.764 5.105 4.350 -0.015 0.000 0.284 138 T C 0.778 175.385 174.700 -0.155 0.000 1.017 138 T CA -0.882 61.062 62.100 -0.259 0.000 1.022 138 T CB 1.623 70.289 68.868 -0.336 0.000 1.013 138 T HN 0.856 nan 8.240 nan 0.000 0.465 139 L N 1.544 122.679 121.223 -0.147 0.000 2.453 139 L HA 0.687 5.018 4.340 -0.015 0.000 0.261 139 L C 1.096 177.907 176.870 -0.099 0.000 1.179 139 L CA -0.126 54.629 54.840 -0.142 0.000 0.813 139 L CB 0.224 42.134 42.059 -0.248 0.000 1.110 139 L HN 1.235 nan 8.230 nan 0.000 0.466 140 G N 0.041 108.781 108.800 -0.100 0.000 2.326 140 G HA2 0.296 4.247 3.960 -0.015 0.000 0.413 140 G HA3 0.296 4.247 3.960 -0.015 0.000 0.413 140 G C -0.744 174.117 174.900 -0.065 0.000 1.444 140 G CA -0.545 44.510 45.100 -0.075 0.000 1.002 140 G HN 0.875 nan 8.290 nan 0.000 0.649 141 G N -0.983 107.778 108.800 -0.065 0.000 2.444 141 G HA2 0.546 4.497 3.960 -0.015 0.000 0.268 141 G HA3 0.546 4.497 3.960 -0.015 0.000 0.268 141 G C 1.243 176.153 174.900 0.016 0.000 1.203 141 G CA -0.298 44.781 45.100 -0.036 0.000 0.835 141 G HN 0.755 nan 8.290 nan 0.000 0.543 142 I N -0.122 120.483 120.570 0.058 0.000 2.202 142 I HA -0.036 4.125 4.170 -0.015 0.000 0.242 142 I C 1.654 177.801 176.117 0.049 0.000 1.091 142 I CA 0.847 62.178 61.300 0.053 0.000 1.368 142 I CB 0.006 38.047 38.000 0.070 0.000 1.058 142 I HN 0.429 nan 8.210 nan 0.000 0.410 148 N N 2.123 120.825 118.700 0.004 0.000 2.357 148 N HA -0.033 4.698 4.740 -0.015 0.000 0.257 148 N C 0.526 176.038 175.510 0.003 0.000 1.250 148 N CA 1.828 54.881 53.050 0.004 0.000 0.862 148 N CB 1.306 39.796 38.487 0.006 0.000 1.066 148 N HN 0.485 nan 8.380 nan 0.000 0.468 149 T N -0.929 113.627 114.554 0.003 0.000 3.054 149 T HA 0.149 4.490 4.350 -0.015 0.000 0.255 149 T C 0.777 175.477 174.700 0.000 0.000 1.035 149 T CA -0.353 61.750 62.100 0.004 0.000 0.941 149 T CB 0.037 68.912 68.868 0.011 0.000 1.026 149 T HN 0.077 nan 8.240 nan 0.000 0.533 150 V N 2.329 122.241 119.914 -0.005 0.000 2.740 150 V HA 0.199 4.310 4.120 -0.015 0.000 0.303 150 V C 0.065 176.143 176.094 -0.027 0.000 1.054 150 V CA -0.024 62.265 62.300 -0.017 0.000 1.106 150 V CB 0.901 32.715 31.823 -0.015 0.000 0.957 150 V HN 0.526 nan 8.190 nan 0.000 0.486 151 Q N 4.669 124.439 119.800 -0.050 0.000 2.413 151 Q HA 0.479 4.810 4.340 -0.015 0.000 0.258 151 Q C -0.889 175.075 176.000 -0.059 0.000 1.037 151 Q CA -0.339 55.433 55.803 -0.051 0.000 0.764 151 Q CB 1.600 30.298 28.738 -0.067 0.000 1.217 151 Q HN 0.614 nan 8.270 nan 0.000 0.490 152 L N 1.290 122.490 121.223 -0.038 0.000 2.452 152 L HA 0.234 4.565 4.340 -0.015 0.000 0.267 152 L C 0.542 177.388 176.870 -0.039 0.000 1.188 152 L CA -0.216 54.603 54.840 -0.034 0.000 0.821 152 L CB 0.538 42.589 42.059 -0.015 0.000 1.102 152 L HN 0.472 nan 8.230 nan 0.000 0.470 153 T N 1.138 115.667 114.554 -0.041 0.000 2.853 153 T HA 0.048 4.389 4.350 -0.015 0.000 0.298 153 T C 0.095 174.784 174.700 -0.019 0.000 0.978 153 T CA -0.220 61.856 62.100 -0.040 0.000 1.152 153 T CB 0.541 69.382 68.868 -0.045 0.000 0.914 153 T HN 0.369 nan 8.240 nan 0.000 0.539 154 E N 5.252 125.444 120.200 -0.013 0.000 2.105 154 E HA 0.242 4.583 4.350 -0.015 0.000 0.285 154 E C -1.923 174.681 176.600 0.005 0.000 1.055 154 E CA -2.648 53.748 56.400 -0.007 0.000 0.843 154 E CB 0.991 30.683 29.700 -0.013 0.000 1.067 154 E HN 0.175 nan 8.360 nan 0.000 0.398 155 P HA -0.226 nan 4.420 nan 0.000 0.216 155 P C 0.847 178.162 177.300 0.024 0.000 1.154 155 P CA 1.310 64.418 63.100 0.014 0.000 0.865 155 P CB 0.276 31.980 31.700 0.007 0.000 0.789 156 Q N -0.735 119.072 119.800 0.012 0.000 2.226 156 Q HA -0.146 4.184 4.340 -0.015 0.000 0.204 156 Q C 1.505 177.520 176.000 0.025 0.000 0.975 156 Q CA 1.304 57.114 55.803 0.012 0.000 0.866 156 Q CB -0.832 27.901 28.738 -0.009 0.000 0.915 156 Q HN 0.394 nan 8.270 nan 0.000 0.440 157 D N 0.313 120.729 120.400 0.027 0.000 2.194 157 D HA -0.013 4.618 4.640 -0.015 0.000 0.204 157 D C 1.727 178.168 176.300 0.236 0.000 0.964 157 D CA 1.066 55.107 54.000 0.068 0.000 0.846 157 D CB -0.074 40.743 40.800 0.028 0.000 0.962 157 D HN 0.190 nan 8.370 nan 0.000 0.490 158 A N 1.226 124.140 122.820 0.155 0.000 1.933 158 A HA -0.220 4.090 4.320 -0.015 0.000 0.218 158 A C 2.073 179.780 177.584 0.205 0.000 1.175 158 A CA 1.776 53.916 52.037 0.172 0.000 0.628 158 A CB -0.484 18.560 19.000 0.075 0.000 0.814 158 A HN 0.192 nan 8.150 nan 0.000 0.444 159 K N 0.088 120.570 120.400 0.137 0.000 2.032 159 K HA -0.204 4.107 4.320 -0.015 0.000 0.209 159 K C 1.958 178.645 176.600 0.145 0.000 1.048 159 K CA 1.895 58.247 56.287 0.109 0.000 0.927 159 K CB -0.210 32.328 32.500 0.064 0.000 0.712 159 K HN 0.460 nan 8.250 nan 0.000 0.441 160 K N -0.311 120.201 120.400 0.186 0.000 2.057 160 K HA -0.141 4.170 4.320 -0.015 0.000 0.206 160 K C 2.056 178.852 176.600 0.327 0.000 1.050 160 K CA 1.470 57.894 56.287 0.227 0.000 0.935 160 K CB -0.296 32.327 32.500 0.205 0.000 0.715 160 K HN 0.142 nan 8.250 nan 0.000 0.439 161 F N 1.551 121.678 119.950 0.294 0.000 2.134 161 F HA -0.219 4.298 4.527 -0.017 0.000 0.299 161 F C 1.901 177.717 175.800 0.025 0.000 1.097 161 F CA 1.146 59.215 58.000 0.115 0.000 1.264 161 F CB -0.116 38.917 39.000 0.054 0.000 1.001 161 F HN -0.279 nan 8.300 nan 0.000 0.479 162 V N 0.307 120.301 119.914 0.133 0.000 2.453 162 V HA -0.251 3.860 4.120 -0.015 0.000 0.247 162 V C 2.167 178.232 176.094 -0.049 0.000 1.048 162 V CA 2.145 64.455 62.300 0.016 0.000 1.049 162 V CB -0.639 31.247 31.823 0.105 0.000 0.672 162 V HN 0.327 nan 8.190 nan 0.000 0.457 163 E N 0.103 120.303 120.200 0.001 0.000 2.110 163 E HA -0.189 4.151 4.350 -0.015 0.000 0.193 163 E C 2.149 178.723 176.600 -0.043 0.000 0.988 163 E CA 1.236 57.634 56.400 -0.004 0.000 0.804 163 E CB -0.159 29.558 29.700 0.028 0.000 0.745 163 E HN 0.510 nan 8.360 nan 0.000 0.458 164 L N 0.282 121.455 121.223 -0.084 0.000 2.240 164 L HA -0.064 4.267 4.340 -0.015 0.000 0.211 164 L C 2.558 179.296 176.870 -0.220 0.000 1.106 164 L CA 1.317 56.082 54.840 -0.125 0.000 0.793 164 L CB -0.247 41.744 42.059 -0.113 0.000 0.927 164 L HN 0.280 nan 8.230 nan 0.000 0.446 165 T N -4.945 109.404 114.554 -0.342 0.000 3.034 165 T HA 0.202 4.543 4.350 -0.015 0.000 0.248 165 T C 1.542 176.125 174.700 -0.196 0.000 1.040 165 T CA 0.532 62.416 62.100 -0.359 0.000 1.107 165 T CB 0.468 68.949 68.868 -0.644 0.000 0.932 165 T HN 0.318 nan 8.240 nan 0.000 0.474 166 G N 1.974 110.704 108.800 -0.117 0.000 2.160 166 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.251 166 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.251 166 G C 0.231 175.169 174.900 0.063 0.000 1.008 166 G CA 0.199 45.303 45.100 0.006 0.000 0.724 166 G HN 1.466 nan 8.290 nan 0.000 0.514 167 V N -2.673 117.237 119.914 -0.006 0.000 3.139 167 V HA 0.358 4.468 4.120 -0.015 0.000 0.307 167 V C 1.246 177.421 176.094 0.134 0.000 1.095 167 V CA 0.658 62.991 62.300 0.055 0.000 1.160 167 V CB 0.912 32.771 31.823 0.060 0.000 1.003 167 V HN 0.192 nan 8.190 nan 0.000 0.489 168 D N 1.887 122.395 120.400 0.180 0.000 2.289 168 D HA 0.308 4.939 4.640 -0.015 0.000 0.207 168 D C 0.662 177.010 176.300 0.080 0.000 0.966 168 D CA 1.604 55.695 54.000 0.153 0.000 0.868 168 D CB 0.809 41.736 40.800 0.211 0.000 0.943 168 D HN 0.911 nan 8.370 nan 0.000 0.514 169 A N 0.646 123.519 122.820 0.088 0.000 2.547 169 A HA 0.532 4.843 4.320 -0.015 0.000 0.297 169 A C -1.847 175.785 177.584 0.080 0.000 1.056 169 A CA -0.616 51.454 52.037 0.055 0.000 0.688 169 A CB 1.836 20.854 19.000 0.031 0.000 1.282 169 A HN 0.067 nan 8.150 nan 0.000 0.400 170 L N 1.835 123.094 121.223 0.061 0.000 2.356 170 L HA 0.825 5.156 4.340 -0.015 0.000 0.277 170 L C 0.224 177.115 176.870 0.035 0.000 0.996 170 L CA -0.119 54.762 54.840 0.068 0.000 0.822 170 L CB 1.542 43.648 42.059 0.079 0.000 1.256 170 L HN 1.096 nan 8.230 nan 0.000 0.413 171 A N 5.085 127.921 122.820 0.027 0.000 2.328 171 A HA 0.640 4.951 4.320 -0.015 0.000 0.284 171 A C -0.373 177.184 177.584 -0.045 0.000 1.160 171 A CA -0.104 51.950 52.037 0.029 0.000 0.818 171 A CB 0.438 19.427 19.000 -0.018 0.000 1.087 171 A HN 1.021 nan 8.150 nan 0.000 0.504 172 V N -0.397 119.504 119.914 -0.021 0.000 2.881 172 V HA 0.916 5.027 4.120 -0.015 0.000 0.316 172 V C 0.201 176.267 176.094 -0.047 0.000 1.070 172 V CA -0.525 61.748 62.300 -0.045 0.000 0.976 172 V CB 1.493 33.301 31.823 -0.024 0.000 1.038 172 V HN 1.469 nan 8.190 nan 0.000 0.446 173 A N 3.958 126.741 122.820 -0.061 0.000 2.258 173 A HA 0.800 5.111 4.320 -0.015 0.000 0.316 173 A C 0.122 177.691 177.584 -0.024 0.000 1.279 173 A CA -0.416 51.587 52.037 -0.057 0.000 0.876 173 A CB 0.190 19.139 19.000 -0.086 0.000 1.170 173 A HN 1.682 nan 8.150 nan 0.000 0.520 174 I N 0.089 120.659 120.570 -0.001 0.000 3.817 174 I HA 0.565 4.726 4.170 -0.015 0.000 0.322 174 I C 0.703 176.853 176.117 0.054 0.000 1.512 174 I CA 0.078 61.394 61.300 0.026 0.000 1.066 174 I CB 0.386 38.407 38.000 0.036 0.000 1.336 174 I HN 0.906 nan 8.210 nan 0.000 0.539 175 G N 1.775 110.599 108.800 0.039 0.000 2.176 175 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.232 175 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.232 175 G C 0.327 175.261 174.900 0.056 0.000 0.986 175 G CA 0.213 45.354 45.100 0.069 0.000 0.643 175 G HN 0.705 nan 8.290 nan 0.000 0.522 176 T N -0.652 113.921 114.554 0.032 0.000 2.874 176 T HA 0.763 5.104 4.350 -0.015 0.000 0.281 176 T C 0.316 174.952 174.700 -0.106 0.000 0.994 176 T CA 0.640 62.728 62.100 -0.021 0.000 1.015 176 T CB 1.984 70.881 68.868 0.047 0.000 1.028 176 T HN 1.694 nan 8.240 nan 0.000 0.523 177 S N -0.711 114.901 115.700 -0.148 0.000 2.607 177 S HA 0.445 4.906 4.470 -0.015 0.000 0.273 177 S C -1.033 173.525 174.600 -0.070 0.000 1.148 177 S CA -1.161 56.940 58.200 -0.165 0.000 0.833 177 S CB 0.470 63.577 63.200 -0.155 0.000 1.130 177 S HN 0.898 nan 8.310 nan 0.000 0.470 178 H N 0.046 119.118 119.070 0.004 0.000 2.615 178 H HA 0.597 5.145 4.556 -0.013 0.000 0.363 178 H C 1.036 176.365 175.328 0.002 0.000 1.148 178 H CA 0.730 56.791 56.048 0.021 0.000 1.401 178 H CB 0.676 30.454 29.762 0.027 0.000 1.461 178 H HN 1.283 nan 8.280 nan 0.000 0.588 179 G N -0.347 108.535 108.800 0.137 0.000 2.541 179 G HA2 0.007 3.957 3.960 -0.015 0.000 0.686 179 G HA3 0.007 3.957 3.960 -0.015 0.000 0.686 179 G C 0.178 175.059 174.900 -0.031 0.000 1.286 179 G CA -0.307 44.832 45.100 0.065 0.000 0.894 179 G HN 0.743 nan 8.290 nan 0.000 0.575 180 A N -0.674 122.057 122.820 -0.148 0.000 2.251 180 A HA 0.554 4.865 4.320 -0.015 0.000 0.209 180 A C 0.408 177.567 177.584 -0.708 0.000 1.187 180 A CA 0.933 52.711 52.037 -0.432 0.000 0.823 180 A CB -0.141 18.513 19.000 -0.577 0.000 0.846 180 A HN 1.063 nan 8.150 nan 0.000 0.486 181 Y N -0.136 120.160 120.300 -0.008 0.000 2.562 181 Y HA 0.279 4.819 4.550 -0.016 0.000 0.363 181 Y C 1.019 176.861 175.900 -0.096 0.000 0.991 181 Y CA -0.820 57.269 58.100 -0.018 0.000 1.121 181 Y CB 0.510 38.965 38.460 -0.009 0.000 1.159 181 Y HN 0.163 nan 8.280 nan 0.000 0.651 182 K N 0.307 120.628 120.400 -0.132 0.000 2.228 182 K HA 0.123 4.434 4.320 -0.015 0.000 0.202 182 K C -0.596 175.493 176.600 -0.851 0.000 1.051 182 K CA 0.993 56.958 56.287 -0.537 0.000 0.960 182 K CB 0.324 32.352 32.500 -0.785 0.000 0.743 182 K HN 0.210 nan 8.250 nan 0.000 0.458 183 F N -0.230 119.765 119.950 0.075 0.000 2.599 183 F HA 0.292 4.810 4.527 -0.015 0.000 0.311 183 F C 0.832 176.676 175.800 0.073 0.000 1.076 183 F CA -1.249 56.787 58.000 0.061 0.000 0.937 183 F CB 1.581 40.608 39.000 0.045 0.000 1.282 183 F HN -0.421 nan 8.300 nan 0.000 0.460 184 K N 0.350 120.887 120.400 0.228 0.000 2.211 184 K HA -0.015 4.295 4.320 -0.015 0.000 0.204 184 K C 0.230 176.918 176.600 0.147 0.000 1.047 184 K CA 1.404 57.781 56.287 0.150 0.000 0.935 184 K CB -0.028 32.534 32.500 0.104 0.000 0.728 184 K HN 0.666 nan 8.250 nan 0.000 0.452 185 S N -1.628 114.168 115.700 0.160 0.000 2.615 185 S HA 0.212 4.673 4.470 -0.015 0.000 0.269 185 S C -0.027 174.628 174.600 0.092 0.000 1.161 185 S CA -1.039 57.229 58.200 0.113 0.000 0.817 185 S CB 1.407 64.650 63.200 0.071 0.000 1.131 185 S HN 0.077 nan 8.310 nan 0.000 0.467 186 E N 0.773 121.008 120.200 0.058 0.000 2.418 186 E HA -0.030 4.311 4.350 -0.015 0.000 0.197 186 E C 1.255 177.840 176.600 -0.025 0.000 1.026 186 E CA 1.098 57.508 56.400 0.017 0.000 0.862 186 E CB -0.074 29.637 29.700 0.020 0.000 0.799 186 E HN 0.696 nan 8.360 nan 0.000 0.518 187 S N -0.270 115.424 115.700 -0.011 0.000 2.556 187 S HA 0.067 4.527 4.470 -0.015 0.000 0.216 187 S C 0.598 175.178 174.600 -0.034 0.000 0.970 187 S CA -0.196 57.989 58.200 -0.025 0.000 0.912 187 S CB 0.416 63.612 63.200 -0.007 0.000 0.790 187 S HN 0.010 nan 8.310 nan 0.000 0.504 188 D N 1.920 122.306 120.400 -0.024 0.000 3.035 188 D HA 0.367 4.998 4.640 -0.015 0.000 0.290 188 D C -0.668 175.584 176.300 -0.080 0.000 1.360 188 D CA -0.102 53.891 54.000 -0.012 0.000 0.862 188 D CB 0.397 41.231 40.800 0.057 0.000 1.078 188 D HN 0.439 nan 8.370 nan 0.000 0.487 189 I N 1.338 121.752 120.570 -0.259 0.000 2.291 189 I HA 0.238 4.398 4.170 -0.015 0.000 0.290 189 I C 0.302 176.201 176.117 -0.364 0.000 1.050 189 I CA -0.305 60.602 61.300 -0.656 0.000 1.245 189 I CB 0.606 38.138 38.000 -0.780 0.000 1.405 189 I HN -0.346 nan 8.210 nan 0.000 0.478 190 R N 7.023 127.409 120.500 -0.190 0.000 2.360 190 R HA 0.709 5.040 4.340 -0.015 0.000 0.318 190 R C -1.079 175.271 176.300 0.084 0.000 0.950 190 R CA -0.536 55.554 56.100 -0.018 0.000 0.837 190 R CB 1.816 32.149 30.300 0.055 0.000 1.165 190 R HN 0.529 nan 8.270 nan 0.000 0.458 191 L N 0.884 122.134 121.223 0.045 0.000 2.301 191 L HA 0.715 5.046 4.340 -0.015 0.000 0.264 191 L C 0.122 177.033 176.870 0.069 0.000 1.016 191 L CA -1.024 53.878 54.840 0.104 0.000 0.821 191 L CB 2.143 44.265 42.059 0.106 0.000 1.346 191 L HN 0.647 nan 8.230 nan 0.000 0.429 192 A N 1.441 124.303 122.820 0.071 0.000 3.219 192 A HA 0.361 4.672 4.320 -0.015 0.000 0.314 192 A C 0.797 178.412 177.584 0.051 0.000 1.081 192 A CA -0.396 51.671 52.037 0.050 0.000 0.995 192 A CB -0.606 18.417 19.000 0.039 0.000 1.067 192 A HN 0.727 nan 8.150 nan 0.000 0.533 193 I N -3.890 116.720 120.570 0.068 0.000 3.428 193 I HA 0.060 4.221 4.170 -0.015 0.000 0.286 193 I C 0.671 176.834 176.117 0.077 0.000 1.287 193 I CA 0.426 61.771 61.300 0.075 0.000 1.396 193 I CB -0.127 37.944 38.000 0.119 0.000 1.062 193 I HN 0.060 nan 8.210 nan 0.000 0.471 194 D N 2.586 123.031 120.400 0.076 0.000 2.263 194 D HA -0.168 4.463 4.640 -0.015 0.000 0.208 194 D C 2.306 178.628 176.300 0.038 0.000 0.971 194 D CA 1.109 55.151 54.000 0.071 0.000 0.867 194 D CB -0.120 40.711 40.800 0.051 0.000 0.929 194 D HN 0.603 nan 8.370 nan 0.000 0.492 195 R N 0.080 120.594 120.500 0.024 0.000 2.275 195 R HA 0.068 4.398 4.340 -0.015 0.000 0.199 195 R C 1.579 177.878 176.300 -0.002 0.000 0.989 195 R CA 0.287 56.393 56.100 0.010 0.000 1.016 195 R CB -0.333 29.971 30.300 0.008 0.000 0.918 195 R HN 0.006 nan 8.270 nan 0.000 0.473 196 V N 2.052 121.961 119.914 -0.008 0.000 2.287 196 V HA -0.278 3.833 4.120 -0.015 0.000 0.248 196 V C 2.425 178.496 176.094 -0.039 0.000 1.053 196 V CA 2.243 64.525 62.300 -0.029 0.000 1.027 196 V CB -0.571 31.222 31.823 -0.049 0.000 0.646 196 V HN 0.286 nan 8.190 nan 0.000 0.447 197 K N 0.446 120.821 120.400 -0.042 0.000 2.057 197 K HA -0.150 4.160 4.320 -0.015 0.000 0.207 197 K C 2.123 178.707 176.600 -0.026 0.000 1.049 197 K CA 2.177 58.439 56.287 -0.042 0.000 0.931 197 K CB -0.888 31.591 32.500 -0.036 0.000 0.714 197 K HN 0.534 nan 8.250 nan 0.000 0.440 198 T N 1.045 115.590 114.554 -0.015 0.000 2.674 198 T HA -0.096 4.245 4.350 -0.015 0.000 0.265 198 T C 1.862 176.558 174.700 -0.007 0.000 1.039 198 T CA 1.756 63.851 62.100 -0.008 0.000 1.150 198 T CB -0.284 68.583 68.868 -0.002 0.000 0.864 198 T HN 0.158 nan 8.240 nan 0.000 0.427 199 I N 1.064 121.629 120.570 -0.007 0.000 2.208 199 I HA -0.202 3.958 4.170 -0.015 0.000 0.245 199 I C 2.819 178.932 176.117 -0.007 0.000 1.097 199 I CA 1.098 62.398 61.300 -0.002 0.000 1.363 199 I CB -0.459 37.539 38.000 -0.003 0.000 1.051 199 I HN 0.242 nan 8.210 nan 0.000 0.413 200 S N 0.613 116.300 115.700 -0.022 0.000 2.356 200 S HA -0.226 4.234 4.470 -0.015 0.000 0.223 200 S C 1.755 176.337 174.600 -0.030 0.000 1.032 200 S CA 1.945 60.125 58.200 -0.034 0.000 1.005 200 S CB -0.278 62.891 63.200 -0.052 0.000 0.867 200 S HN 0.375 nan 8.310 nan 0.000 0.449 201 D N 0.849 121.233 120.400 -0.027 0.000 2.097 201 D HA -0.037 4.594 4.640 -0.015 0.000 0.197 201 D C 1.931 178.223 176.300 -0.014 0.000 0.984 201 D CA 0.842 54.828 54.000 -0.024 0.000 0.826 201 D CB -0.451 40.337 40.800 -0.021 0.000 0.973 201 D HN 0.300 nan 8.370 nan 0.000 0.460 202 L N 0.695 121.915 121.223 -0.005 0.000 2.093 202 L HA -0.098 4.233 4.340 -0.015 0.000 0.208 202 L C 2.595 179.473 176.870 0.013 0.000 1.085 202 L CA 1.578 56.421 54.840 0.006 0.000 0.755 202 L CB -1.236 40.831 42.059 0.014 0.000 0.904 202 L HN 0.173 nan 8.230 nan 0.000 0.435 203 T N -4.595 109.968 114.554 0.014 0.000 3.009 203 T HA 0.188 4.529 4.350 -0.015 0.000 0.258 203 T C 1.652 176.354 174.700 0.003 0.000 1.063 203 T CA 0.628 62.742 62.100 0.024 0.000 1.139 203 T CB -0.208 68.682 68.868 0.037 0.000 0.890 203 T HN 0.375 nan 8.240 nan 0.000 0.471 204 G N 2.165 110.956 108.800 -0.015 0.000 2.148 204 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.254 204 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.254 204 G C 0.106 174.977 174.900 -0.047 0.000 0.981 204 G CA 0.509 45.588 45.100 -0.035 0.000 0.670 204 G HN 1.157 nan 8.290 nan 0.000 0.528 205 I N -3.305 117.243 120.570 -0.036 0.000 3.002 205 I HA 0.803 4.964 4.170 -0.015 0.000 0.310 205 I C -2.589 173.495 176.117 -0.055 0.000 1.087 205 I CA -3.389 57.884 61.300 -0.046 0.000 1.017 205 I CB 1.802 39.795 38.000 -0.013 0.000 1.226 205 I HN -0.167 nan 8.210 nan 0.000 0.443 206 P HA 0.231 nan 4.420 nan 0.000 0.265 206 P C -0.997 176.268 177.300 -0.058 0.000 1.193 206 P CA 0.257 63.304 63.100 -0.089 0.000 0.765 206 P CB 0.465 32.103 31.700 -0.104 0.000 0.823 207 L N 2.637 123.820 121.223 -0.067 0.000 2.334 207 L HA 0.601 4.931 4.340 -0.015 0.000 0.272 207 L C -0.226 176.610 176.870 -0.055 0.000 1.020 207 L CA -1.156 53.657 54.840 -0.044 0.000 0.812 207 L CB 1.716 43.749 42.059 -0.043 0.000 1.264 207 L HN 0.051 nan 8.230 nan 0.000 0.439 208 V N 2.143 122.046 119.914 -0.019 0.000 2.540 208 V HA 0.452 4.563 4.120 -0.015 0.000 0.302 208 V C -0.155 175.967 176.094 0.046 0.000 1.035 208 V CA -0.451 61.840 62.300 -0.016 0.000 0.873 208 V CB 1.915 33.757 31.823 0.031 0.000 0.992 208 V HN 0.699 nan 8.190 nan 0.000 0.428 209 M N 4.499 124.092 119.600 -0.011 0.000 2.149 209 M HA 0.498 4.969 4.480 -0.015 0.000 0.342 209 M C -0.411 175.923 176.300 0.056 0.000 1.068 209 M CA -0.284 55.039 55.300 0.039 0.000 0.991 209 M CB 0.950 33.536 32.600 -0.023 0.000 1.596 209 M HN 0.723 nan 8.290 nan 0.000 0.439 210 H N 0.736 119.820 119.070 0.024 0.000 2.559 210 H HA 0.328 4.875 4.556 -0.015 0.000 0.343 210 H C 0.756 176.145 175.328 0.102 0.000 1.209 210 H CA 0.287 56.396 56.048 0.101 0.000 1.287 210 H CB 1.576 31.439 29.762 0.168 0.000 1.650 210 H HN 0.949 nan 8.280 nan 0.000 0.567 211 G N 0.963 109.950 108.800 0.312 0.000 2.323 211 G HA2 -0.291 3.660 3.960 -0.015 0.000 0.292 211 G HA3 -0.291 3.660 3.960 -0.015 0.000 0.292 211 G C 0.388 175.372 174.900 0.140 0.000 1.040 211 G CA 0.747 45.988 45.100 0.235 0.000 0.942 211 G HN 0.482 nan 8.290 nan 0.000 0.506 212 S N -0.291 115.487 115.700 0.129 0.000 2.583 212 S HA 0.408 4.869 4.470 -0.015 0.000 0.239 212 S C 1.204 175.899 174.600 0.159 0.000 0.966 212 S CA 0.205 58.480 58.200 0.125 0.000 0.973 212 S CB 0.467 63.711 63.200 0.073 0.000 0.794 212 S HN 0.581 nan 8.310 nan 0.000 0.463 213 S N 1.226 117.012 115.700 0.144 0.000 2.573 213 S HA 0.161 4.621 4.470 -0.015 0.000 0.277 213 S C 1.181 175.864 174.600 0.138 0.000 1.346 213 S CA -0.222 58.063 58.200 0.142 0.000 1.034 213 S CB 0.904 64.163 63.200 0.098 0.000 0.879 213 S HN 0.377 nan 8.310 nan 0.000 0.528 214 S N 0.944 116.721 115.700 0.128 0.000 2.503 214 S HA 0.096 4.557 4.470 -0.015 0.000 0.215 214 S C 0.222 174.868 174.600 0.077 0.000 1.003 214 S CA -0.096 58.173 58.200 0.114 0.000 0.910 214 S CB 0.130 63.392 63.200 0.104 0.000 0.790 214 S HN 0.672 nan 8.310 nan 0.000 0.514 215 V N 2.171 122.114 119.914 0.048 0.000 6.016 215 V HA -0.144 3.967 4.120 -0.015 0.000 0.265 215 V C -2.632 173.473 176.094 0.018 0.000 0.621 215 V CA -0.262 62.046 62.300 0.014 0.000 0.592 215 V CB -2.146 29.671 31.823 -0.010 0.000 0.298 215 V HN 0.277 nan 8.190 nan 0.000 0.615 216 P HA 0.084 nan 4.420 nan 0.000 0.267 216 P C 0.986 178.291 177.300 0.008 0.000 1.200 216 P CA 0.047 63.155 63.100 0.013 0.000 0.772 216 P CB 0.688 32.391 31.700 0.005 0.000 0.855 217 K N 1.818 122.223 120.400 0.009 0.000 2.009 217 K HA -0.242 4.069 4.320 -0.015 0.000 0.210 217 K C 1.008 177.612 176.600 0.007 0.000 1.049 217 K CA 2.040 58.331 56.287 0.007 0.000 0.929 217 K CB -0.412 32.092 32.500 0.007 0.000 0.714 217 K HN 0.327 nan 8.250 nan 0.000 0.440 218 D N 0.330 120.734 120.400 0.006 0.000 2.126 218 D HA -0.184 4.447 4.640 -0.015 0.000 0.190 218 D C 1.926 178.236 176.300 0.016 0.000 1.001 218 D CA 1.526 55.532 54.000 0.010 0.000 0.841 218 D CB -0.334 40.470 40.800 0.007 0.000 0.949 218 D HN 0.068 nan 8.370 nan 0.000 0.446 219 V N 0.471 120.391 119.914 0.011 0.000 2.358 219 V HA -0.216 3.894 4.120 -0.015 0.000 0.246 219 V C 2.336 178.438 176.094 0.014 0.000 1.047 219 V CA 1.681 63.988 62.300 0.012 0.000 1.035 219 V CB -0.450 31.374 31.823 0.002 0.000 0.658 219 V HN 0.210 nan 8.190 nan 0.000 0.452 220 K N -0.011 120.393 120.400 0.007 0.000 2.057 220 K HA -0.211 4.100 4.320 -0.015 0.000 0.206 220 K C 1.783 178.389 176.600 0.011 0.000 1.050 220 K CA 1.856 58.146 56.287 0.004 0.000 0.935 220 K CB -0.214 32.285 32.500 -0.002 0.000 0.715 220 K HN 0.383 nan 8.250 nan 0.000 0.439 221 D N 0.693 121.098 120.400 0.008 0.000 2.144 221 D HA -0.176 4.455 4.640 -0.015 0.000 0.200 221 D C 1.813 178.109 176.300 -0.006 0.000 0.978 221 D CA 1.071 55.068 54.000 -0.005 0.000 0.833 221 D CB -0.048 40.747 40.800 -0.009 0.000 0.961 221 D HN 0.300 nan 8.370 nan 0.000 0.470 222 M N -0.043 119.580 119.600 0.037 0.000 2.086 222 M HA -0.135 4.336 4.480 -0.015 0.000 0.261 222 M C 1.988 178.372 176.300 0.141 0.000 1.067 222 M CA 1.234 56.601 55.300 0.113 0.000 1.116 222 M CB 0.008 32.699 32.600 0.151 0.000 1.348 222 M HN -0.053 nan 8.290 nan 0.000 0.407 223 I N 0.753 121.375 120.570 0.087 0.000 2.163 223 I HA -0.368 3.793 4.170 -0.015 0.000 0.243 223 I C 1.907 178.062 176.117 0.062 0.000 1.085 223 I CA 1.296 62.645 61.300 0.081 0.000 1.347 223 I CB -0.662 37.366 38.000 0.046 0.000 1.044 223 I HN 0.396 nan 8.210 nan 0.000 0.408 224 N N 0.657 119.370 118.700 0.023 0.000 2.331 224 N HA -0.181 4.550 4.740 -0.015 0.000 0.180 224 N C 1.732 177.208 175.510 -0.057 0.000 1.019 224 N CA 0.918 53.968 53.050 0.000 0.000 0.881 224 N CB -0.196 38.292 38.487 0.001 0.000 0.972 224 N HN 0.396 nan 8.380 nan 0.000 0.435 225 K N 0.023 120.339 120.400 -0.141 0.000 2.155 225 K HA -0.083 4.227 4.320 -0.015 0.000 0.203 225 K C 0.011 176.334 176.600 -0.461 0.000 1.052 225 K CA 0.942 57.010 56.287 -0.365 0.000 0.948 225 K CB 0.075 32.214 32.500 -0.602 0.000 0.728 225 K HN 0.104 nan 8.250 nan 0.000 0.448 226 Y N -0.042 120.268 120.300 0.017 0.000 2.839 226 Y HA 0.300 4.841 4.550 -0.015 0.000 0.361 226 Y C 0.858 176.777 175.900 0.030 0.000 1.008 226 Y CA -0.119 57.995 58.100 0.024 0.000 1.534 226 Y CB 0.880 39.353 38.460 0.023 0.000 1.395 226 Y HN 0.295 nan 8.280 nan 0.000 0.534 227 G N -0.841 108.028 108.800 0.114 0.000 2.195 227 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.246 227 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.246 227 G C 0.732 175.677 174.900 0.075 0.000 0.984 227 G CA -0.223 44.933 45.100 0.093 0.000 0.633 227 G HN 0.843 nan 8.290 nan 0.000 0.525 228 G N -0.348 108.497 108.800 0.075 0.000 2.539 228 G HA2 0.499 4.449 3.960 -0.015 0.000 0.258 228 G HA3 0.499 4.449 3.960 -0.015 0.000 0.258 228 G C -0.005 174.928 174.900 0.055 0.000 1.202 228 G CA 0.170 45.308 45.100 0.063 0.000 0.851 228 G HN 0.450 nan 8.290 nan 0.000 0.556 229 K N 1.016 121.453 120.400 0.062 0.000 2.682 229 K HA 0.416 4.727 4.320 -0.015 0.000 0.189 229 K C 0.001 176.663 176.600 0.103 0.000 1.062 229 K CA -0.199 56.127 56.287 0.065 0.000 0.997 229 K CB 0.186 32.716 32.500 0.051 0.000 1.405 229 K HN 0.408 nan 8.250 nan 0.000 0.588 230 M N 3.013 122.682 119.600 0.115 0.000 3.404 230 M HA 0.168 4.639 4.480 -0.015 0.000 0.398 230 M C -1.923 174.471 176.300 0.157 0.000 1.599 230 M CA -1.345 54.068 55.300 0.189 0.000 0.696 230 M CB 1.193 33.869 32.600 0.126 0.000 1.427 230 M HN 0.132 nan 8.290 nan 0.000 0.502 231 P HA -0.149 nan 4.420 nan 0.000 0.216 231 P C 0.192 177.568 177.300 0.127 0.000 1.150 231 P CA 1.572 64.731 63.100 0.098 0.000 0.837 231 P CB 0.142 31.882 31.700 0.067 0.000 0.786 232 D N -0.376 120.152 120.400 0.213 0.000 2.328 232 D HA 0.189 4.819 4.640 -0.015 0.000 0.221 232 D C 0.786 177.255 176.300 0.282 0.000 1.072 232 D CA -0.017 54.127 54.000 0.241 0.000 0.850 232 D CB -0.319 40.614 40.800 0.221 0.000 0.922 232 D HN 0.142 nan 8.370 nan 0.000 0.516 233 A N 0.725 123.633 122.820 0.147 0.000 2.546 233 A HA 0.319 4.630 4.320 -0.015 0.000 0.243 233 A C 0.154 177.715 177.584 -0.038 0.000 1.063 233 A CA 0.234 52.165 52.037 -0.176 0.000 0.757 233 A CB 0.359 19.189 19.000 -0.284 0.000 0.991 233 A HN 0.022 nan 8.150 nan 0.000 0.503 234 V N 2.150 122.045 119.914 -0.031 0.000 2.932 234 V HA 0.722 4.833 4.120 -0.015 0.000 0.307 234 V C 0.637 176.803 176.094 0.120 0.000 1.147 234 V CA 0.028 62.383 62.300 0.093 0.000 0.951 234 V CB 1.980 33.929 31.823 0.210 0.000 1.031 234 V HN 1.351 nan 8.190 nan 0.000 0.426 235 G N 1.591 110.489 108.800 0.163 0.000 3.175 235 G HA2 0.662 4.612 3.960 -0.015 0.000 0.255 235 G HA3 0.662 4.612 3.960 -0.015 0.000 0.255 235 G C -1.000 174.106 174.900 0.343 0.000 1.352 235 G CA -0.747 44.469 45.100 0.193 0.000 1.037 235 G HN 0.571 nan 8.290 nan 0.000 0.556 236 V N 2.131 122.229 119.914 0.307 0.000 2.488 236 V HA 0.242 4.352 4.120 -0.015 0.000 0.277 236 V C -1.911 174.279 176.094 0.160 0.000 1.046 236 V CA -0.962 61.516 62.300 0.297 0.000 0.986 236 V CB 1.213 33.195 31.823 0.265 0.000 0.989 236 V HN 0.421 nan 8.190 nan 0.000 0.475 237 P HA 0.091 nan 4.420 nan 0.000 0.268 237 P C 0.872 178.228 177.300 0.094 0.000 1.204 237 P CA -0.130 63.008 63.100 0.062 0.000 0.768 237 P CB 0.627 32.332 31.700 0.009 0.000 0.842 238 I N 3.620 124.248 120.570 0.097 0.000 2.335 238 I HA -0.293 3.868 4.170 -0.015 0.000 0.251 238 I C 1.458 177.651 176.117 0.128 0.000 1.129 238 I CA 1.921 63.298 61.300 0.129 0.000 1.402 238 I CB -0.468 37.586 38.000 0.091 0.000 1.069 238 I HN 0.347 nan 8.210 nan 0.000 0.424 239 E N -0.251 120.002 120.200 0.088 0.000 2.153 239 E HA -0.139 4.201 4.350 -0.015 0.000 0.194 239 E C 2.239 178.902 176.600 0.105 0.000 0.988 239 E CA 1.384 57.834 56.400 0.084 0.000 0.811 239 E CB -0.485 29.242 29.700 0.045 0.000 0.746 239 E HN 0.405 nan 8.360 nan 0.000 0.466 240 S N 0.346 116.103 115.700 0.094 0.000 2.383 240 S HA -0.030 4.431 4.470 -0.015 0.000 0.227 240 S C 1.960 176.645 174.600 0.142 0.000 1.026 240 S CA 0.719 58.987 58.200 0.113 0.000 0.981 240 S CB -0.178 63.068 63.200 0.076 0.000 0.818 240 S HN 0.191 nan 8.310 nan 0.000 0.472 241 I N 1.016 121.669 120.570 0.139 0.000 2.252 241 I HA -0.119 4.042 4.170 -0.015 0.000 0.245 241 I C 2.167 178.351 176.117 0.111 0.000 1.102 241 I CA 0.749 62.121 61.300 0.120 0.000 1.385 241 I CB -0.470 37.639 38.000 0.183 0.000 1.064 241 I HN 0.124 nan 8.210 nan 0.000 0.414 242 V N 0.693 120.704 119.914 0.162 0.000 2.287 242 V HA -0.370 3.740 4.120 -0.015 0.000 0.248 242 V C 2.531 178.694 176.094 0.115 0.000 1.053 242 V CA 2.288 64.677 62.300 0.150 0.000 1.027 242 V CB -0.986 30.929 31.823 0.154 0.000 0.646 242 V HN 0.545 nan 8.190 nan 0.000 0.447 243 H N 0.245 119.344 119.070 0.049 0.000 2.321 243 H HA -0.173 4.374 4.556 -0.015 0.000 0.300 243 H C 2.256 177.595 175.328 0.019 0.000 1.087 243 H CA 1.807 57.873 56.048 0.031 0.000 1.319 243 H CB 0.128 29.904 29.762 0.024 0.000 1.379 243 H HN 0.418 nan 8.280 nan 0.000 0.501 244 A N 1.176 123.939 122.820 -0.096 0.000 1.933 244 A HA -0.103 4.208 4.320 -0.015 0.000 0.218 244 A C 2.664 180.164 177.584 -0.141 0.000 1.175 244 A CA 1.252 53.202 52.037 -0.144 0.000 0.628 244 A CB -0.710 18.267 19.000 -0.038 0.000 0.814 244 A HN 0.458 nan 8.150 nan 0.000 0.444 245 I N -0.308 120.209 120.570 -0.089 0.000 2.179 245 I HA -0.222 3.939 4.170 -0.015 0.000 0.242 245 I C 2.670 178.737 176.117 -0.084 0.000 1.088 245 I CA 1.201 62.453 61.300 -0.080 0.000 1.357 245 I CB -0.594 37.392 38.000 -0.023 0.000 1.051 245 I HN 0.406 nan 8.210 nan 0.000 0.409 246 G N 0.135 108.886 108.800 -0.082 0.000 2.462 246 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.220 246 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.220 246 G C 1.441 176.264 174.900 -0.129 0.000 1.121 246 G CA 0.516 45.568 45.100 -0.080 0.000 0.758 246 G HN 0.327 nan 8.290 nan 0.000 0.559 247 E N -0.191 119.891 120.200 -0.197 0.000 2.474 247 E HA 0.185 4.526 4.350 -0.015 0.000 0.194 247 E C 1.755 178.283 176.600 -0.120 0.000 1.041 247 E CA 0.670 56.965 56.400 -0.174 0.000 0.874 247 E CB 0.516 30.074 29.700 -0.236 0.000 0.914 247 E HN 0.479 nan 8.360 nan 0.000 0.498 248 G N 0.332 109.062 108.800 -0.116 0.000 2.370 248 G HA2 -0.190 3.760 3.960 -0.015 0.000 0.174 248 G HA3 -0.190 3.760 3.960 -0.015 0.000 0.174 248 G C 0.192 175.027 174.900 -0.108 0.000 1.002 248 G CA -0.169 44.867 45.100 -0.105 0.000 0.730 248 G HN 0.098 nan 8.290 nan 0.000 0.497 249 V N 1.404 121.251 119.914 -0.112 0.000 2.470 249 V HA 0.303 4.414 4.120 -0.015 0.000 0.276 249 V C 1.336 177.343 176.094 -0.146 0.000 1.040 249 V CA 0.466 62.695 62.300 -0.118 0.000 1.008 249 V CB 1.130 32.884 31.823 -0.114 0.000 0.990 249 V HN 0.451 nan 8.190 nan 0.000 0.477 250 C N 3.740 122.947 119.300 -0.154 0.000 3.230 250 C HA 0.294 4.745 4.460 -0.015 0.000 0.300 250 C C 0.845 175.725 174.990 -0.185 0.000 1.292 250 C CA -0.387 58.525 59.018 -0.177 0.000 1.707 250 C CB -0.649 26.980 27.740 -0.185 0.000 2.181 250 C HN 0.845 nan 8.230 nan 0.000 0.655 251 K N 1.306 121.587 120.400 -0.200 0.000 2.443 251 K HA 0.665 4.976 4.320 -0.015 0.000 0.252 251 K C -1.897 174.526 176.600 -0.294 0.000 0.933 251 K CA -0.382 55.762 56.287 -0.239 0.000 0.792 251 K CB 0.880 33.251 32.500 -0.214 0.000 1.185 251 K HN 0.044 nan 8.250 nan 0.000 0.425 252 I N 3.292 123.620 120.570 -0.402 0.000 2.410 252 I HA 0.260 4.420 4.170 -0.015 0.000 0.286 252 I C -0.870 175.041 176.117 -0.343 0.000 1.009 252 I CA -0.699 60.349 61.300 -0.419 0.000 1.111 252 I CB 1.650 39.174 38.000 -0.794 0.000 1.262 252 I HN 0.499 nan 8.210 nan 0.000 0.443 253 N N 5.324 123.870 118.700 -0.256 0.000 2.444 253 N HA 0.559 5.289 4.740 -0.015 0.000 0.271 253 N C -0.972 174.503 175.510 -0.058 0.000 1.069 253 N CA -0.199 52.721 53.050 -0.216 0.000 0.965 253 N CB 1.572 39.873 38.487 -0.311 0.000 1.092 253 N HN 0.261 nan 8.380 nan 0.000 0.476 254 V N 1.806 121.714 119.914 -0.011 0.000 2.569 254 V HA 0.277 4.387 4.120 -0.015 0.000 0.301 254 V C 0.089 176.298 176.094 0.192 0.000 1.044 254 V CA -0.561 61.831 62.300 0.153 0.000 0.874 254 V CB 1.989 34.013 31.823 0.335 0.000 1.002 254 V HN 0.630 nan 8.190 nan 0.000 0.424 255 D N 1.618 122.099 120.400 0.135 0.000 2.618 255 D HA 0.015 4.646 4.640 -0.015 0.000 0.278 255 D C 1.836 178.177 176.300 0.068 0.000 1.203 255 D CA 1.065 55.125 54.000 0.099 0.000 1.073 255 D CB 0.808 41.633 40.800 0.043 0.000 1.632 255 D HN 0.366 nan 8.370 nan 0.000 0.473 256 S N 0.994 116.725 115.700 0.052 0.000 2.387 256 S HA -0.148 4.313 4.470 -0.015 0.000 0.230 256 S C 1.246 175.861 174.600 0.024 0.000 1.035 256 S CA 1.486 59.700 58.200 0.025 0.000 1.014 256 S CB -0.284 62.922 63.200 0.010 0.000 0.836 256 S HN 0.311 nan 8.310 nan 0.000 0.466 257 D N 1.330 121.761 120.400 0.051 0.000 2.117 257 D HA -0.078 4.553 4.640 -0.015 0.000 0.197 257 D C 2.362 178.674 176.300 0.019 0.000 0.987 257 D CA 1.541 55.564 54.000 0.038 0.000 0.829 257 D CB -0.520 40.319 40.800 0.065 0.000 0.961 257 D HN 0.549 nan 8.370 nan 0.000 0.460 258 S N 0.349 116.067 115.700 0.030 0.000 2.406 258 S HA -0.067 4.393 4.470 -0.015 0.000 0.228 258 S C 1.930 176.527 174.600 -0.005 0.000 1.020 258 S CA 0.372 58.571 58.200 -0.001 0.000 0.965 258 S CB -0.114 63.085 63.200 -0.002 0.000 0.798 258 S HN 0.148 nan 8.310 nan 0.000 0.488 259 R N 0.675 121.176 120.500 0.002 0.000 2.073 259 R HA 0.091 4.422 4.340 -0.015 0.000 0.234 259 R C 2.580 178.873 176.300 -0.013 0.000 1.134 259 R CA 1.885 57.979 56.100 -0.010 0.000 0.952 259 R CB -0.519 29.775 30.300 -0.011 0.000 0.850 259 R HN 0.457 nan 8.270 nan 0.000 0.433 260 M N 0.099 119.693 119.600 -0.011 0.000 2.159 260 M HA -0.117 4.354 4.480 -0.015 0.000 0.263 260 M C 2.534 178.828 176.300 -0.011 0.000 1.063 260 M CA 1.635 56.928 55.300 -0.012 0.000 1.110 260 M CB -0.315 32.275 32.600 -0.015 0.000 1.374 260 M HN 0.251 nan 8.290 nan 0.000 0.411 261 A N 0.334 123.146 122.820 -0.013 0.000 1.883 261 A HA -0.228 4.083 4.320 -0.015 0.000 0.217 261 A C 2.195 179.767 177.584 -0.021 0.000 1.186 261 A CA 1.949 53.976 52.037 -0.017 0.000 0.624 261 A CB -0.705 18.278 19.000 -0.028 0.000 0.822 261 A HN 0.547 nan 8.150 nan 0.000 0.444 262 M N -0.782 118.803 119.600 -0.024 0.000 2.086 262 M HA -0.142 4.328 4.480 -0.015 0.000 0.261 262 M C 2.124 178.401 176.300 -0.038 0.000 1.067 262 M CA 2.258 57.542 55.300 -0.026 0.000 1.116 262 M CB -0.334 32.255 32.600 -0.019 0.000 1.348 262 M HN 0.409 nan 8.290 nan 0.000 0.407 263 T N 0.112 114.644 114.554 -0.037 0.000 2.746 263 T HA -0.093 4.248 4.350 -0.015 0.000 0.267 263 T C 1.608 176.274 174.700 -0.057 0.000 1.039 263 T CA 1.526 63.593 62.100 -0.054 0.000 1.142 263 T CB -0.908 67.942 68.868 -0.031 0.000 0.866 263 T HN 0.701 nan 8.240 nan 0.000 0.444 264 G N 1.075 109.863 108.800 -0.020 0.000 2.440 264 G HA2 -0.088 3.862 3.960 -0.015 0.000 0.218 264 G HA3 -0.088 3.862 3.960 -0.015 0.000 0.218 264 G C 1.827 176.715 174.900 -0.019 0.000 1.154 264 G CA 0.959 46.067 45.100 0.013 0.000 0.767 264 G HN 0.582 nan 8.290 nan 0.000 0.552 265 A N 0.695 123.491 122.820 -0.040 0.000 1.902 265 A HA 0.048 4.359 4.320 -0.015 0.000 0.217 265 A C 2.405 179.920 177.584 -0.115 0.000 1.181 265 A CA 1.319 53.321 52.037 -0.058 0.000 0.623 265 A CB -0.326 18.653 19.000 -0.035 0.000 0.818 265 A HN 0.395 nan 8.150 nan 0.000 0.443 266 I N -1.165 119.305 120.570 -0.165 0.000 2.252 266 I HA -0.228 3.932 4.170 -0.015 0.000 0.245 266 I C 2.736 178.542 176.117 -0.519 0.000 1.102 266 I CA 1.186 62.274 61.300 -0.352 0.000 1.385 266 I CB -0.350 37.376 38.000 -0.458 0.000 1.064 266 I HN 0.267 nan 8.210 nan 0.000 0.414 267 R N 0.783 121.084 120.500 -0.331 0.000 2.096 267 R HA -0.194 4.136 4.340 -0.015 0.000 0.235 267 R C 2.324 178.483 176.300 -0.236 0.000 1.127 267 R CA 1.292 57.273 56.100 -0.198 0.000 0.968 267 R CB -0.229 30.067 30.300 -0.007 0.000 0.861 267 R HN 0.310 nan 8.270 nan 0.000 0.440 268 K N 0.668 120.830 120.400 -0.398 0.000 2.025 268 K HA -0.106 4.205 4.320 -0.015 0.000 0.207 268 K C 1.903 178.259 176.600 -0.407 0.000 1.049 268 K CA 1.294 57.066 56.287 -0.858 0.000 0.933 268 K CB 0.064 32.207 32.500 -0.595 0.000 0.714 268 K HN -0.031 nan 8.250 nan 0.000 0.438 269 V N 1.221 121.046 119.914 -0.149 0.000 2.343 269 V HA -0.230 3.881 4.120 -0.015 0.000 0.247 269 V C 2.240 178.464 176.094 0.217 0.000 1.051 269 V CA 1.536 63.886 62.300 0.084 0.000 1.036 269 V CB -0.635 31.275 31.823 0.146 0.000 0.654 269 V HN 0.264 nan 8.190 nan 0.000 0.451 270 F N 0.013 119.913 119.950 -0.083 0.000 2.161 270 F HA -0.150 4.367 4.527 -0.015 0.000 0.300 270 F C 2.340 178.110 175.800 -0.049 0.000 1.089 270 F CA 1.129 59.086 58.000 -0.072 0.000 1.282 270 F CB -1.093 37.839 39.000 -0.114 0.000 1.010 270 F HN 0.007 nan 8.300 nan 0.000 0.485 271 V N -0.422 119.554 119.914 0.104 0.000 2.346 271 V HA -0.150 3.961 4.120 -0.015 0.000 0.244 271 V C 2.278 178.363 176.094 -0.016 0.000 1.037 271 V CA 1.471 63.801 62.300 0.050 0.000 1.029 271 V CB -0.360 31.521 31.823 0.098 0.000 0.663 271 V HN 0.120 nan 8.190 nan 0.000 0.454 272 E N -0.131 120.007 120.200 -0.102 0.000 2.150 272 E HA -0.109 4.231 4.350 -0.015 0.000 0.193 272 E C 0.443 176.763 176.600 -0.466 0.000 0.985 272 E CA 1.065 57.312 56.400 -0.255 0.000 0.814 272 E CB -0.188 29.346 29.700 -0.277 0.000 0.752 272 E HN 0.756 nan 8.360 nan 0.000 0.466 273 H N -0.363 118.728 119.070 0.035 0.000 2.429 273 H HA 0.143 4.690 4.556 -0.015 0.000 0.231 273 H C -1.846 173.520 175.328 0.063 0.000 1.416 273 H CA -1.249 54.829 56.048 0.050 0.000 1.443 273 H CB 1.095 30.890 29.762 0.056 0.000 1.591 273 H HN -0.017 nan 8.280 nan 0.000 0.507 274 P HA -0.181 nan 4.420 nan 0.000 0.228 274 P C 1.079 178.407 177.300 0.048 0.000 1.151 274 P CA 1.014 64.135 63.100 0.034 0.000 0.770 274 P CB 0.626 32.325 31.700 -0.002 0.000 0.786 275 E N 0.632 120.895 120.200 0.106 0.000 2.442 275 E HA -0.020 4.321 4.350 -0.015 0.000 0.195 275 E C 0.291 177.024 176.600 0.221 0.000 1.030 275 E CA 0.326 56.806 56.400 0.133 0.000 0.869 275 E CB -0.310 29.464 29.700 0.123 0.000 0.857 275 E HN 0.225 nan 8.360 nan 0.000 0.505 276 K N 0.724 121.246 120.400 0.203 0.000 2.322 276 K HA 0.190 4.501 4.320 -0.015 0.000 0.283 276 K C -0.001 176.782 176.600 0.305 0.000 1.042 276 K CA -0.201 56.203 56.287 0.195 0.000 0.958 276 K CB 0.386 32.980 32.500 0.157 0.000 0.984 276 K HN 0.167 nan 8.250 nan 0.000 0.473 277 F N -1.301 118.729 119.950 0.134 0.000 2.838 277 F HA 0.256 4.773 4.527 -0.016 0.000 0.329 277 F C -0.077 175.826 175.800 0.172 0.000 1.116 277 F CA -0.969 57.132 58.000 0.169 0.000 1.155 277 F CB 0.377 39.422 39.000 0.076 0.000 1.106 277 F HN 0.265 nan 8.300 nan 0.000 0.538 278 D N 3.416 123.643 120.400 -0.288 0.000 2.325 278 D HA 0.248 4.879 4.640 -0.015 0.000 0.251 278 D C -1.736 174.367 176.300 -0.328 0.000 1.196 278 D CA -2.453 51.371 54.000 -0.294 0.000 0.866 278 D CB 1.803 42.380 40.800 -0.371 0.000 1.101 278 D HN -0.078 nan 8.370 nan 0.000 0.476 279 P HA -0.144 nan 4.420 nan 0.000 0.217 279 P C 1.015 177.856 177.300 -0.765 0.000 1.148 279 P CA 1.218 63.834 63.100 -0.805 0.000 0.834 279 P CB 0.219 31.757 31.700 -0.270 0.000 0.783 280 R N -0.810 119.445 120.500 -0.408 0.000 2.152 280 R HA -0.116 4.215 4.340 -0.015 0.000 0.232 280 R C 1.623 177.749 176.300 -0.290 0.000 1.117 280 R CA 1.182 57.108 56.100 -0.291 0.000 0.981 280 R CB -0.728 29.459 30.300 -0.189 0.000 0.870 280 R HN 0.233 nan 8.270 nan 0.000 0.451 281 D N -0.192 120.016 120.400 -0.320 0.000 2.218 281 D HA -0.154 4.477 4.640 -0.015 0.000 0.204 281 D C 1.360 177.616 176.300 -0.074 0.000 0.976 281 D CA 1.299 55.197 54.000 -0.170 0.000 0.853 281 D CB 0.086 40.837 40.800 -0.083 0.000 0.939 281 D HN 0.501 nan 8.370 nan 0.000 0.481 282 Y N -2.585 117.702 120.300 -0.022 0.000 2.526 282 Y HA 0.283 4.824 4.550 -0.015 0.000 0.265 282 Y C 1.634 177.490 175.900 -0.073 0.000 1.092 282 Y CA -0.364 57.703 58.100 -0.055 0.000 1.277 282 Y CB -0.346 38.065 38.460 -0.081 0.000 1.228 282 Y HN -0.250 nan 8.280 nan 0.000 0.507 283 L N 1.649 122.764 121.223 -0.179 0.000 2.217 283 L HA 0.173 4.504 4.340 -0.015 0.000 0.211 283 L C 2.397 179.226 176.870 -0.069 0.000 1.107 283 L CA 1.406 56.201 54.840 -0.074 0.000 0.783 283 L CB -1.332 40.654 42.059 -0.121 0.000 0.919 283 L HN 0.511 nan 8.230 nan 0.000 0.442 284 G N 0.310 109.051 108.800 -0.098 0.000 2.484 284 G HA2 -0.204 3.747 3.960 -0.015 0.000 0.215 284 G HA3 -0.204 3.747 3.960 -0.015 0.000 0.215 284 G C -0.498 174.373 174.900 -0.048 0.000 1.219 284 G CA 0.667 45.724 45.100 -0.072 0.000 0.791 284 G HN 0.283 nan 8.290 nan 0.000 0.550 285 P HA -0.067 nan 4.420 nan 0.000 0.216 285 P C 2.133 179.418 177.300 -0.025 0.000 1.150 285 P CA 1.805 64.889 63.100 -0.027 0.000 0.843 285 P CB -0.418 31.273 31.700 -0.015 0.000 0.787 286 G N -0.029 108.760 108.800 -0.018 0.000 2.446 286 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.217 286 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.217 286 G C 1.711 176.595 174.900 -0.028 0.000 1.168 286 G CA 0.905 45.993 45.100 -0.019 0.000 0.771 286 G HN 0.231 nan 8.290 nan 0.000 0.551 287 R N 0.371 120.853 120.500 -0.031 0.000 2.081 287 R HA -0.096 4.234 4.340 -0.015 0.000 0.235 287 R C 1.975 178.248 176.300 -0.044 0.000 1.131 287 R CA 1.884 57.962 56.100 -0.036 0.000 0.960 287 R CB -0.332 29.948 30.300 -0.034 0.000 0.856 287 R HN 0.203 nan 8.270 nan 0.000 0.436 288 D N 0.329 120.705 120.400 -0.041 0.000 2.178 288 D HA -0.095 4.535 4.640 -0.015 0.000 0.202 288 D C 1.703 177.976 176.300 -0.045 0.000 0.974 288 D CA 1.398 55.373 54.000 -0.043 0.000 0.841 288 D CB -0.180 40.598 40.800 -0.036 0.000 0.953 288 D HN 0.430 nan 8.370 nan 0.000 0.478 289 A N 0.600 123.396 122.820 -0.039 0.000 1.969 289 A HA -0.086 4.225 4.320 -0.015 0.000 0.218 289 A C 2.325 179.878 177.584 -0.052 0.000 1.169 289 A CA 0.580 52.595 52.037 -0.037 0.000 0.635 289 A CB -0.545 18.439 19.000 -0.027 0.000 0.810 289 A HN 0.163 nan 8.150 nan 0.000 0.445 290 I N -0.500 120.033 120.570 -0.061 0.000 2.179 290 I HA -0.231 3.929 4.170 -0.015 0.000 0.242 290 I C 2.623 178.669 176.117 -0.118 0.000 1.088 290 I CA 1.804 63.052 61.300 -0.087 0.000 1.357 290 I CB -0.648 37.299 38.000 -0.088 0.000 1.051 290 I HN 0.261 nan 8.210 nan 0.000 0.409 291 T N 0.257 114.748 114.554 -0.106 0.000 2.684 291 T HA -0.183 4.158 4.350 -0.015 0.000 0.267 291 T C 1.802 176.439 174.700 -0.105 0.000 1.036 291 T CA 1.316 63.346 62.100 -0.116 0.000 1.148 291 T CB -0.223 68.592 68.868 -0.088 0.000 0.863 291 T HN 0.286 nan 8.240 nan 0.000 0.436 292 E N 0.952 121.105 120.200 -0.078 0.000 2.110 292 E HA -0.068 4.273 4.350 -0.015 0.000 0.193 292 E C 2.140 178.697 176.600 -0.071 0.000 0.988 292 E CA 0.649 57.010 56.400 -0.066 0.000 0.804 292 E CB -0.446 29.227 29.700 -0.046 0.000 0.745 292 E HN 0.397 nan 8.360 nan 0.000 0.458 293 M N 0.292 119.848 119.600 -0.074 0.000 2.175 293 M HA -0.116 4.355 4.480 -0.015 0.000 0.264 293 M C 1.733 177.972 176.300 -0.101 0.000 1.063 293 M CA 1.130 56.387 55.300 -0.071 0.000 1.119 293 M CB -0.242 32.324 32.600 -0.057 0.000 1.377 293 M HN 0.062 nan 8.290 nan 0.000 0.415 294 L N 0.762 121.899 121.223 -0.143 0.000 2.156 294 L HA -0.042 4.289 4.340 -0.015 0.000 0.208 294 L C 2.311 179.081 176.870 -0.166 0.000 1.095 294 L CA 1.236 55.959 54.840 -0.195 0.000 0.770 294 L CB -1.005 40.862 42.059 -0.320 0.000 0.914 294 L HN 0.274 nan 8.230 nan 0.000 0.439 295 I N 0.709 121.200 120.570 -0.132 0.000 2.118 295 I HA -0.272 3.888 4.170 -0.015 0.000 0.241 295 I C -0.324 175.729 176.117 -0.107 0.000 1.070 295 I CA 1.757 62.993 61.300 -0.107 0.000 1.327 295 I CB -1.355 36.595 38.000 -0.084 0.000 1.034 295 I HN 0.248 nan 8.210 nan 0.000 0.405 296 P HA -0.188 nan 4.420 nan 0.000 0.221 296 P C 1.445 178.652 177.300 -0.156 0.000 1.150 296 P CA 1.503 64.544 63.100 -0.098 0.000 0.800 296 P CB -0.109 31.548 31.700 -0.072 0.000 0.787 297 K N 0.465 120.729 120.400 -0.226 0.000 2.025 297 K HA -0.088 4.223 4.320 -0.015 0.000 0.207 297 K C 2.240 178.443 176.600 -0.662 0.000 1.049 297 K CA 1.168 57.185 56.287 -0.451 0.000 0.933 297 K CB -0.506 31.744 32.500 -0.416 0.000 0.714 297 K HN 0.030 nan 8.250 nan 0.000 0.438 298 I N 1.374 121.725 120.570 -0.365 0.000 2.286 298 I HA -0.280 3.881 4.170 -0.015 0.000 0.248 298 I C 2.286 178.366 176.117 -0.061 0.000 1.115 298 I CA 1.300 62.507 61.300 -0.156 0.000 1.392 298 I CB -0.122 37.876 38.000 -0.003 0.000 1.065 298 I HN 0.166 nan 8.210 nan 0.000 0.418 299 K N 0.773 121.124 120.400 -0.082 0.000 2.057 299 K HA -0.137 4.174 4.320 -0.015 0.000 0.207 299 K C 2.264 178.871 176.600 0.011 0.000 1.049 299 K CA 1.533 57.803 56.287 -0.029 0.000 0.931 299 K CB -0.261 32.214 32.500 -0.041 0.000 0.714 299 K HN 0.320 nan 8.250 nan 0.000 0.440 300 A N 0.875 123.678 122.820 -0.029 0.000 1.969 300 A HA -0.117 4.194 4.320 -0.015 0.000 0.218 300 A C 1.797 179.525 177.584 0.240 0.000 1.169 300 A CA 1.101 53.175 52.037 0.061 0.000 0.635 300 A CB -0.480 18.533 19.000 0.022 0.000 0.810 300 A HN 0.140 nan 8.150 nan 0.000 0.445 301 F N -0.691 119.310 119.950 0.086 0.000 2.234 301 F HA 0.181 4.697 4.527 -0.017 0.000 0.299 301 F C 2.250 178.128 175.800 0.130 0.000 1.087 301 F CA 0.664 58.725 58.000 0.102 0.000 1.340 301 F CB -1.003 38.061 39.000 0.107 0.000 1.031 301 F HN 0.425 nan 8.300 nan 0.000 0.500 302 G N -0.792 108.179 108.800 0.286 0.000 2.176 302 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.232 302 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.232 302 G C 1.236 176.180 174.900 0.073 0.000 0.986 302 G CA 0.715 45.935 45.100 0.199 0.000 0.643 302 G HN 0.459 nan 8.290 nan 0.000 0.522 303 S N -0.100 115.638 115.700 0.064 0.000 2.522 303 S HA 0.571 5.032 4.470 -0.015 0.000 0.227 303 S C 1.500 176.062 174.600 -0.063 0.000 0.986 303 S CA 1.326 59.424 58.200 -0.170 0.000 0.929 303 S CB 0.099 63.360 63.200 0.101 0.000 0.769 303 S HN 1.968 nan 8.310 nan 0.000 0.529 304 A N 1.021 123.823 122.820 -0.029 0.000 2.540 304 A HA 0.485 4.796 4.320 -0.015 0.000 0.239 304 A C 1.576 179.029 177.584 -0.219 0.000 1.061 304 A CA 0.314 52.301 52.037 -0.082 0.000 0.758 304 A CB -1.066 17.895 19.000 -0.064 0.000 0.991 304 A HN 1.576 nan 8.150 nan 0.000 0.502 305 G N 1.091 109.756 108.800 -0.224 0.000 2.179 305 G HA2 -0.241 3.710 3.960 -0.015 0.000 0.260 305 G HA3 -0.241 3.710 3.960 -0.015 0.000 0.260 305 G C 0.628 175.279 174.900 -0.414 0.000 0.977 305 G CA 0.692 45.597 45.100 -0.325 0.000 0.641 305 G HN 0.970 nan 8.290 nan 0.000 0.533 306 H N -0.261 118.692 119.070 -0.196 0.000 2.551 306 H HA 0.439 4.985 4.556 -0.016 0.000 0.271 306 H C 2.638 177.890 175.328 -0.127 0.000 0.984 306 H CA 0.942 56.886 56.048 -0.173 0.000 1.164 306 H CB 0.120 29.676 29.762 -0.343 0.000 1.437 306 H HN 0.571 nan 8.280 nan 0.000 0.550 307 A N 0.778 123.565 122.820 -0.055 0.000 1.978 307 A HA -0.110 4.201 4.320 -0.015 0.000 0.220 307 A C 2.576 180.017 177.584 -0.239 0.000 1.170 307 A CA 1.673 53.633 52.037 -0.129 0.000 0.636 307 A CB -0.766 18.181 19.000 -0.088 0.000 0.810 307 A HN 0.420 nan 8.150 nan 0.000 0.448 308 G N -1.247 107.453 108.800 -0.167 0.000 3.042 308 G HA2 0.087 4.038 3.960 -0.015 0.000 0.212 308 G HA3 0.087 4.038 3.960 -0.015 0.000 0.212 308 G C 0.674 175.494 174.900 -0.134 0.000 1.166 308 G CA 0.735 45.743 45.100 -0.154 0.000 0.767 308 G HN 0.393 nan 8.290 nan 0.000 0.546 309 D N -0.148 120.189 120.400 -0.104 0.000 2.221 309 D HA -0.012 4.618 4.640 -0.015 0.000 0.204 309 D C 0.404 176.818 176.300 0.191 0.000 0.982 309 D CA 0.968 55.021 54.000 0.089 0.000 0.857 309 D CB -0.069 40.926 40.800 0.325 0.000 0.934 309 D HN 0.627 nan 8.370 nan 0.000 0.475 310 Y N -2.500 117.855 120.300 0.092 0.000 2.571 310 Y HA 0.551 5.090 4.550 -0.017 0.000 0.341 310 Y C -0.466 175.481 175.900 0.078 0.000 1.076 310 Y CA -1.981 56.172 58.100 0.089 0.000 1.029 310 Y CB 0.880 39.405 38.460 0.108 0.000 1.308 310 Y HN -0.444 nan 8.280 nan 0.000 0.461 311 K N 1.708 122.257 120.400 0.247 0.000 2.349 311 K HA 0.423 4.734 4.320 -0.015 0.000 0.288 311 K C -1.238 175.516 176.600 0.256 0.000 1.058 311 K CA -0.262 56.127 56.287 0.170 0.000 0.953 311 K CB 0.531 33.105 32.500 0.123 0.000 0.997 311 K HN 0.693 nan 8.250 nan 0.000 0.477 312 V N 5.839 125.882 119.914 0.216 0.000 2.521 312 V HA 0.068 4.179 4.120 -0.015 0.000 0.286 312 V C -0.034 176.157 176.094 0.162 0.000 1.034 312 V CA -0.641 61.806 62.300 0.245 0.000 1.045 312 V CB 1.057 32.993 31.823 0.188 0.000 0.974 312 V HN 0.525 nan 8.190 nan 0.000 0.480 313 V N 6.017 126.038 119.914 0.178 0.000 2.488 313 V HA 0.226 4.337 4.120 -0.015 0.000 0.277 313 V C 0.778 176.867 176.094 -0.008 0.000 1.046 313 V CA -0.130 62.212 62.300 0.070 0.000 0.986 313 V CB 1.442 33.330 31.823 0.109 0.000 0.989 313 V HN 1.082 nan 8.190 nan 0.000 0.475 314 S N 5.359 121.025 115.700 -0.056 0.000 2.608 314 S HA 0.344 4.805 4.470 -0.015 0.000 0.261 314 S C 1.101 175.627 174.600 -0.123 0.000 1.314 314 S CA -0.572 57.595 58.200 -0.055 0.000 0.992 314 S CB 0.650 63.824 63.200 -0.044 0.000 0.935 314 S HN 0.503 nan 8.310 nan 0.000 0.564 315 L N 0.158 121.341 121.223 -0.066 0.000 2.046 315 L HA -0.108 4.223 4.340 -0.015 0.000 0.208 315 L C 2.953 179.752 176.870 -0.119 0.000 1.077 315 L CA 1.971 56.769 54.840 -0.071 0.000 0.747 315 L CB -0.737 41.322 42.059 -0.001 0.000 0.896 315 L HN 0.837 nan 8.230 nan 0.000 0.432 316 E N 0.808 120.949 120.200 -0.098 0.000 2.077 316 E HA -0.240 4.100 4.350 -0.015 0.000 0.193 316 E C 1.958 178.460 176.600 -0.164 0.000 0.989 316 E CA 1.593 57.932 56.400 -0.102 0.000 0.800 316 E CB 0.011 29.669 29.700 -0.070 0.000 0.746 316 E HN 0.442 nan 8.360 nan 0.000 0.452 317 E N -0.307 119.768 120.200 -0.208 0.000 2.150 317 E HA -0.097 4.244 4.350 -0.015 0.000 0.193 317 E C 1.978 178.245 176.600 -0.554 0.000 0.985 317 E CA 0.777 57.005 56.400 -0.288 0.000 0.814 317 E CB -0.164 29.394 29.700 -0.237 0.000 0.752 317 E HN 0.376 nan 8.360 nan 0.000 0.466 318 A N 1.749 124.145 122.820 -0.707 0.000 2.015 318 A HA -0.198 4.113 4.320 -0.015 0.000 0.219 318 A C 1.825 179.006 177.584 -0.671 0.000 1.163 318 A CA 1.110 52.391 52.037 -1.260 0.000 0.646 318 A CB -0.275 18.171 19.000 -0.924 0.000 0.806 318 A HN 0.063 nan 8.150 nan 0.000 0.448 319 K N -0.021 120.207 120.400 -0.285 0.000 2.218 319 K HA -0.136 4.174 4.320 -0.015 0.000 0.205 319 K C 2.075 178.626 176.600 -0.081 0.000 1.046 319 K CA 1.048 57.302 56.287 -0.055 0.000 0.933 319 K CB -0.349 32.125 32.500 -0.043 0.000 0.728 319 K HN 0.475 nan 8.250 nan 0.000 0.454 320 A N 0.865 123.545 122.820 -0.233 0.000 2.019 320 A HA -0.142 4.169 4.320 -0.015 0.000 0.219 320 A C 1.469 179.016 177.584 -0.062 0.000 1.164 320 A CA 0.842 52.795 52.037 -0.140 0.000 0.644 320 A CB -0.599 18.305 19.000 -0.160 0.000 0.805 320 A HN 0.379 nan 8.150 nan 0.000 0.449 321 W N -1.164 119.935 121.300 -0.335 0.000 2.392 321 W HA -0.051 4.599 4.660 -0.016 0.000 0.279 321 W C 0.793 176.972 176.519 -0.566 0.000 1.225 321 W CA 0.627 57.635 57.345 -0.561 0.000 1.233 321 W CB -1.012 27.858 29.460 -0.985 0.000 1.122 321 W HN 0.547 nan 8.180 nan 0.000 0.561 322 Y N -0.147 120.230 120.300 0.128 0.000 2.571 322 Y HA 0.257 4.797 4.550 -0.016 0.000 0.275 322 Y C 0.846 176.775 175.900 0.049 0.000 1.179 322 Y CA -0.240 57.891 58.100 0.051 0.000 1.242 322 Y CB -0.518 37.942 38.460 -0.000 0.000 1.126 322 Y HN -0.282 nan 8.280 nan 0.000 0.524 323 K N 0.000 120.472 120.400 0.120 0.000 2.780 323 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 323 K CA 0.000 56.334 56.287 0.079 0.000 0.838 323 K CB 0.000 32.529 32.500 0.048 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543