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 3net_1_B DATA FIRST_RESID 8 DATA SEQUENCE NFSTPSGFPE FLPSEKRLEL YLLDTIRRVY ESYGFTPIET PAVERLEVLQ DATA SEQUENCE AKGNQXDNII YGLEPILXXX XXXXXXXXXX XXXEARALKF DQTVPLAAYI DATA SEQUENCE ARHLNDLTFP FARYQXDVVF RGEXXXXXRF RQFRQCDIDV VGREKLSLLY DATA SEQUENCE DAQXPAIITE IFEAVNIGDF VIRINNRKVL TGFFQSLNIS ETQIKSCISI DATA SEQUENCE IDNLEXXXXX XVKLELEKEX XXXXXTQKII DFVKIDGSVD DVLDKLKHLS DATA SEQUENCE QTLXXSEQFN LGVSELETVI TGVRNLGVPD KRFCIDLAIA XXXXYYTGTV DATA SEQUENCE YETTLIGHEA LGSICSGGRY EELVGTFIGE KXPGVGISIG LTRLISRLLK DATA SEQUENCE AGILNTLPPT PAQVVVVNXQ DELXPTYLKV SQQLRQAGLN VITNFEKRQL DATA SEQUENCE GKQFQAADKQ GIRFCVIIGA DEAAAQKSSL KDLQSGEQVE VALADLAEEI DATA SEQUENCE KRRLT 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.372 175.510 -0.230 0.000 1.280 8 N CA 0.000 52.873 53.050 -0.296 0.000 0.885 8 N CB 0.000 38.373 38.487 -0.190 0.000 1.341 9 F N -0.071 119.878 119.950 -0.001 0.000 2.722 9 F HA 0.336 4.863 4.527 -0.000 0.000 0.298 9 F C 1.293 177.091 175.800 -0.004 0.000 1.175 9 F CA 0.057 58.054 58.000 -0.005 0.000 1.462 9 F CB -0.560 38.439 39.000 -0.002 0.000 1.111 9 F HN 0.422 nan 8.300 nan 0.000 0.592 10 S N 0.678 116.355 115.700 -0.038 0.000 2.569 10 S HA 0.105 4.575 4.470 -0.000 0.000 0.274 10 S C 0.604 175.229 174.600 0.043 0.000 1.353 10 S CA -0.380 57.830 58.200 0.016 0.000 1.023 10 S CB 0.306 63.465 63.200 -0.068 0.000 0.876 10 S HN 0.346 nan 8.310 nan 0.000 0.540 11 T N 5.717 120.307 114.554 0.060 0.000 2.919 11 T HA 0.314 4.664 4.350 -0.000 0.000 0.302 11 T C -2.200 172.533 174.700 0.054 0.000 1.031 11 T CA -0.755 61.374 62.100 0.047 0.000 1.127 11 T CB 0.464 69.377 68.868 0.076 0.000 0.952 11 T HN 0.567 nan 8.240 nan 0.000 0.540 12 P HA 0.111 nan 4.420 nan 0.000 0.267 12 P C -0.288 177.192 177.300 0.301 0.000 1.200 12 P CA -0.283 62.858 63.100 0.069 0.000 0.772 12 P CB 0.361 31.964 31.700 -0.161 0.000 0.855 13 S N 1.172 117.023 115.700 0.253 0.000 2.563 13 S HA 0.291 4.761 4.470 -0.000 0.000 0.294 13 S C 1.566 176.338 174.600 0.286 0.000 1.279 13 S CA 1.207 59.546 58.200 0.231 0.000 1.069 13 S CB -0.546 62.747 63.200 0.155 0.000 0.828 13 S HN 0.918 nan 8.310 nan 0.000 0.497 14 G N 2.741 111.658 108.800 0.194 0.000 2.176 14 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 14 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 14 G C -0.030 174.851 174.900 -0.033 0.000 0.979 14 G CA -0.302 44.855 45.100 0.095 0.000 0.641 14 G HN 0.615 nan 8.290 nan 0.000 0.530 15 F N 3.293 123.304 119.950 0.101 0.000 2.303 15 F HA 0.439 4.966 4.527 -0.000 0.000 0.368 15 F C -1.041 174.717 175.800 -0.071 0.000 1.105 15 F CA -2.021 55.992 58.000 0.023 0.000 1.153 15 F CB 1.363 40.378 39.000 0.025 0.000 1.362 15 F HN -0.059 nan 8.300 nan 0.000 0.511 16 P HA 0.201 nan 4.420 nan 0.000 0.277 16 P C -1.062 176.069 177.300 -0.282 0.000 1.271 16 P CA -0.360 62.587 63.100 -0.255 0.000 0.795 16 P CB 1.613 32.922 31.700 -0.651 0.000 1.101 17 E N -0.141 119.864 120.200 -0.326 0.000 2.406 17 E HA 0.320 4.670 4.350 -0.000 0.000 0.297 17 E C -1.557 174.924 176.600 -0.198 0.000 0.917 17 E CA -0.506 55.743 56.400 -0.251 0.000 0.795 17 E CB 0.692 30.350 29.700 -0.071 0.000 1.285 17 E HN 0.067 nan 8.360 nan 0.000 0.400 18 F N 3.084 123.032 119.950 -0.003 0.000 2.399 18 F HA 0.328 4.855 4.527 -0.000 0.000 0.342 18 F C 0.845 176.651 175.800 0.011 0.000 1.106 18 F CA -0.443 57.560 58.000 0.004 0.000 1.196 18 F CB 0.574 39.574 39.000 -0.001 0.000 1.163 18 F HN 0.389 nan 8.300 nan 0.000 0.547 19 L N 4.710 126.076 121.223 0.238 0.000 2.473 19 L HA 0.077 4.417 4.340 -0.000 0.000 0.268 19 L C -1.197 175.733 176.870 0.101 0.000 1.215 19 L CA -1.404 53.513 54.840 0.129 0.000 0.823 19 L CB 0.449 42.563 42.059 0.093 0.000 1.099 19 L HN 0.423 nan 8.230 nan 0.000 0.483 20 P HA -0.175 nan 4.420 nan 0.000 0.216 20 P C 1.615 178.915 177.300 0.000 0.000 1.154 20 P CA 1.226 64.345 63.100 0.031 0.000 0.865 20 P CB 0.220 31.930 31.700 0.017 0.000 0.789 21 S N -0.511 115.183 115.700 -0.009 0.000 2.372 21 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 21 S C 1.768 176.315 174.600 -0.089 0.000 1.044 21 S CA 1.740 59.915 58.200 -0.041 0.000 1.050 21 S CB -0.827 62.355 63.200 -0.030 0.000 0.901 21 S HN 0.384 nan 8.310 nan 0.000 0.447 22 E N 0.229 120.369 120.200 -0.100 0.000 2.158 22 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 22 E C 2.028 178.313 176.600 -0.525 0.000 0.982 22 E CA 0.735 56.951 56.400 -0.307 0.000 0.823 22 E CB -0.044 29.531 29.700 -0.208 0.000 0.766 22 E HN 0.179 nan 8.360 nan 0.000 0.468 23 K N 1.607 121.884 120.400 -0.205 0.000 2.097 23 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 23 K C 1.854 178.397 176.600 -0.094 0.000 1.050 23 K CA 1.132 57.364 56.287 -0.093 0.000 0.938 23 K CB 0.084 32.644 32.500 0.100 0.000 0.718 23 K HN -0.058 nan 8.250 nan 0.000 0.442 24 R N -0.064 120.389 120.500 -0.078 0.000 2.115 24 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 24 R C 2.180 178.452 176.300 -0.047 0.000 1.111 24 R CA 1.198 57.269 56.100 -0.047 0.000 0.976 24 R CB -0.535 29.737 30.300 -0.045 0.000 0.870 24 R HN 0.184 nan 8.270 nan 0.000 0.445 25 L N 1.589 122.745 121.223 -0.112 0.000 2.017 25 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 25 L C 2.228 179.053 176.870 -0.076 0.000 1.073 25 L CA 1.892 56.680 54.840 -0.087 0.000 0.745 25 L CB -0.540 41.415 42.059 -0.173 0.000 0.894 25 L HN 0.141 nan 8.230 nan 0.000 0.432 26 E N -0.546 119.529 120.200 -0.209 0.000 2.058 26 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 26 E C 2.290 178.854 176.600 -0.061 0.000 0.997 26 E CA 1.664 57.976 56.400 -0.146 0.000 0.801 26 E CB -0.232 29.383 29.700 -0.142 0.000 0.746 26 E HN 0.591 nan 8.360 nan 0.000 0.450 27 L N 0.123 121.329 121.223 -0.030 0.000 2.046 27 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 27 L C 2.590 179.456 176.870 -0.007 0.000 1.077 27 L CA 1.529 56.365 54.840 -0.008 0.000 0.747 27 L CB -0.572 41.496 42.059 0.014 0.000 0.896 27 L HN 0.345 nan 8.230 nan 0.000 0.432 28 Y N 0.650 120.894 120.300 -0.093 0.000 2.181 28 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 28 Y C 2.321 178.148 175.900 -0.121 0.000 1.146 28 Y CA 1.493 59.535 58.100 -0.097 0.000 1.164 28 Y CB -0.229 38.177 38.460 -0.091 0.000 0.982 28 Y HN 0.018 nan 8.280 nan 0.000 0.515 29 L N -0.614 120.450 121.223 -0.264 0.000 2.056 29 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 29 L C 2.504 179.161 176.870 -0.355 0.000 1.078 29 L CA 1.052 55.672 54.840 -0.367 0.000 0.749 29 L CB -0.629 41.311 42.059 -0.199 0.000 0.901 29 L HN 0.281 nan 8.230 nan 0.000 0.433 30 L N -0.400 120.681 121.223 -0.236 0.000 2.046 30 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 30 L C 2.314 179.029 176.870 -0.258 0.000 1.077 30 L CA 1.151 55.863 54.840 -0.214 0.000 0.747 30 L CB -0.558 41.437 42.059 -0.106 0.000 0.896 30 L HN 0.306 nan 8.230 nan 0.000 0.432 31 D N -0.544 119.715 120.400 -0.234 0.000 2.092 31 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 31 D C 2.113 178.227 176.300 -0.310 0.000 0.994 31 D CA 1.880 55.749 54.000 -0.219 0.000 0.828 31 D CB -0.389 40.319 40.800 -0.154 0.000 0.963 31 D HN 0.253 nan 8.370 nan 0.000 0.450 32 T N 1.288 115.579 114.554 -0.439 0.000 2.635 32 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 32 T C 2.272 176.694 174.700 -0.464 0.000 1.040 32 T CA 0.928 62.750 62.100 -0.463 0.000 1.156 32 T CB -0.380 68.124 68.868 -0.608 0.000 0.863 32 T HN 0.152 nan 8.240 nan 0.000 0.430 33 I N 0.531 120.767 120.570 -0.558 0.000 2.179 33 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 33 I C 2.832 178.413 176.117 -0.893 0.000 1.088 33 I CA 1.271 62.099 61.300 -0.787 0.000 1.357 33 I CB -0.353 37.161 38.000 -0.810 0.000 1.051 33 I HN 0.124 nan 8.210 nan 0.000 0.409 34 R N 1.070 121.180 120.500 -0.650 0.000 2.105 34 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 34 R C 2.500 178.593 176.300 -0.345 0.000 1.135 34 R CA 1.566 57.325 56.100 -0.568 0.000 0.967 34 R CB -0.244 29.846 30.300 -0.350 0.000 0.861 34 R HN 0.244 nan 8.270 nan 0.000 0.442 35 R N 0.080 120.421 120.500 -0.265 0.000 2.083 35 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 35 R C 2.073 178.323 176.300 -0.084 0.000 1.137 35 R CA 1.938 57.953 56.100 -0.143 0.000 0.951 35 R CB -0.246 29.972 30.300 -0.137 0.000 0.851 35 R HN 0.165 nan 8.270 nan 0.000 0.434 36 V N 0.385 120.214 119.914 -0.142 0.000 2.358 36 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 36 V C 2.141 178.343 176.094 0.180 0.000 1.047 36 V CA 1.480 63.780 62.300 -0.000 0.000 1.035 36 V CB -0.709 31.044 31.823 -0.118 0.000 0.658 36 V HN 0.328 nan 8.190 nan 0.000 0.452 37 Y N 1.041 121.264 120.300 -0.129 0.000 2.128 37 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 37 Y C 2.603 178.613 175.900 0.183 0.000 1.154 37 Y CA 1.215 59.253 58.100 -0.103 0.000 1.149 37 Y CB -0.791 37.401 38.460 -0.447 0.000 0.976 37 Y HN 0.407 nan 8.280 nan 0.000 0.505 38 E N -1.134 119.211 120.200 0.241 0.000 2.274 38 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 38 E C 2.340 179.052 176.600 0.187 0.000 0.996 38 E CA 0.795 57.339 56.400 0.239 0.000 0.840 38 E CB -0.130 29.666 29.700 0.159 0.000 0.772 38 E HN 0.185 nan 8.360 nan 0.000 0.491 39 S N -0.208 115.603 115.700 0.185 0.000 2.402 39 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 39 S C 1.097 175.690 174.600 -0.011 0.000 1.021 39 S CA 0.945 59.184 58.200 0.064 0.000 0.974 39 S CB -0.025 63.211 63.200 0.061 0.000 0.800 39 S HN 0.325 nan 8.310 nan 0.000 0.484 40 Y N 0.354 120.752 120.300 0.163 0.000 2.457 40 Y HA 0.333 4.883 4.550 -0.000 0.000 0.263 40 Y C 1.681 177.618 175.900 0.062 0.000 1.164 40 Y CA 0.130 58.333 58.100 0.171 0.000 1.274 40 Y CB 0.307 38.960 38.460 0.322 0.000 1.097 40 Y HN 0.324 nan 8.280 nan 0.000 0.523 41 G N -0.679 108.218 108.800 0.162 0.000 2.144 41 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 41 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 41 G C -0.111 174.733 174.900 -0.094 0.000 0.988 41 G CA -0.644 44.452 45.100 -0.007 0.000 0.659 41 G HN 0.160 nan 8.290 nan 0.000 0.522 42 F N 1.545 121.557 119.950 0.102 0.000 2.467 42 F HA 0.551 5.078 4.527 -0.000 0.000 0.362 42 F C 1.140 177.020 175.800 0.134 0.000 1.090 42 F CA 0.643 58.682 58.000 0.065 0.000 1.202 42 F CB 1.525 40.565 39.000 0.066 0.000 1.113 42 F HN -0.012 nan 8.300 nan 0.000 0.541 43 T N 5.481 120.052 114.554 0.027 0.000 2.902 43 T HA 0.414 4.764 4.350 -0.000 0.000 0.283 43 T C -2.589 171.828 174.700 -0.473 0.000 1.009 43 T CA -2.214 59.811 62.100 -0.126 0.000 1.051 43 T CB 1.073 69.855 68.868 -0.145 0.000 0.999 43 T HN 0.254 nan 8.240 nan 0.000 0.474 44 P HA 0.421 nan 4.420 nan 0.000 0.279 44 P C -0.893 176.141 177.300 -0.443 0.000 1.239 44 P CA -0.449 62.087 63.100 -0.939 0.000 0.789 44 P CB 0.613 31.898 31.700 -0.691 0.000 0.933 45 I N -1.847 118.476 120.570 -0.411 0.000 2.828 45 I HA 0.645 4.815 4.170 -0.000 0.000 0.302 45 I C -0.986 174.993 176.117 -0.229 0.000 1.101 45 I CA -1.213 59.898 61.300 -0.316 0.000 1.031 45 I CB 3.154 40.813 38.000 -0.569 0.000 1.231 45 I HN 0.225 nan 8.210 nan 0.000 0.427 46 E N 3.905 124.023 120.200 -0.136 0.000 2.255 46 E HA 0.362 4.712 4.350 -0.000 0.000 0.256 46 E C -0.961 175.637 176.600 -0.004 0.000 0.887 46 E CA -0.571 55.793 56.400 -0.060 0.000 0.782 46 E CB 1.611 31.299 29.700 -0.019 0.000 1.214 46 E HN 0.861 nan 8.360 nan 0.000 0.417 47 T N 1.736 116.291 114.554 0.003 0.000 2.918 47 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 47 T C -2.319 172.423 174.700 0.070 0.000 1.001 47 T CA -1.794 60.354 62.100 0.080 0.000 1.041 47 T CB 1.226 70.147 68.868 0.090 0.000 1.028 47 T HN 0.192 nan 8.240 nan 0.000 0.511 48 P HA 0.219 nan 4.420 nan 0.000 0.268 48 P C 0.676 178.019 177.300 0.072 0.000 1.208 48 P CA -0.172 62.967 63.100 0.064 0.000 0.777 48 P CB 0.177 31.909 31.700 0.052 0.000 0.875 49 A N 2.511 125.382 122.820 0.085 0.000 1.978 49 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 49 A C 0.871 178.510 177.584 0.092 0.000 1.170 49 A CA 1.480 53.599 52.037 0.137 0.000 0.636 49 A CB -0.661 18.421 19.000 0.137 0.000 0.810 49 A HN 0.427 nan 8.150 nan 0.000 0.448 50 V N 0.954 120.894 119.914 0.043 0.000 2.472 50 V HA 0.423 4.543 4.120 -0.000 0.000 0.290 50 V C -0.353 175.757 176.094 0.028 0.000 1.037 50 V CA -0.692 61.622 62.300 0.024 0.000 0.908 50 V CB 1.577 33.399 31.823 -0.001 0.000 0.985 50 V HN 0.419 nan 8.190 nan 0.000 0.454 51 E N 2.494 122.714 120.200 0.033 0.000 2.369 51 E HA 0.472 4.822 4.350 -0.000 0.000 0.270 51 E C -0.743 175.870 176.600 0.021 0.000 0.909 51 E CA -1.039 55.373 56.400 0.019 0.000 0.775 51 E CB 2.292 32.006 29.700 0.023 0.000 1.270 51 E HN 0.487 nan 8.360 nan 0.000 0.445 52 R N 1.459 121.957 120.500 -0.003 0.000 2.484 52 R HA -0.013 4.327 4.340 -0.000 0.000 0.293 52 R C 1.432 177.756 176.300 0.040 0.000 1.023 52 R CA -0.164 55.939 56.100 0.005 0.000 1.037 52 R CB 0.320 30.606 30.300 -0.024 0.000 0.951 52 R HN 0.347 nan 8.270 nan 0.000 0.418 53 L N 4.502 125.757 121.223 0.052 0.000 2.051 53 L HA -0.291 4.049 4.340 -0.000 0.000 0.214 53 L C 2.159 179.084 176.870 0.092 0.000 1.076 53 L CA 2.172 57.057 54.840 0.076 0.000 0.758 53 L CB -0.422 41.672 42.059 0.058 0.000 0.890 53 L HN 0.746 nan 8.230 nan 0.000 0.433 54 E N -1.917 118.329 120.200 0.075 0.000 2.160 54 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 54 E C 1.981 178.683 176.600 0.170 0.000 0.991 54 E CA 1.616 58.075 56.400 0.099 0.000 0.810 54 E CB -0.690 29.053 29.700 0.073 0.000 0.742 54 E HN 0.403 nan 8.360 nan 0.000 0.466 55 V N 1.454 121.448 119.914 0.132 0.000 2.323 55 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 55 V C 2.324 178.622 176.094 0.340 0.000 1.041 55 V CA 1.358 63.774 62.300 0.194 0.000 1.025 55 V CB -0.306 31.438 31.823 -0.131 0.000 0.656 55 V HN 0.298 nan 8.190 nan 0.000 0.451 56 L N -0.616 120.749 121.223 0.237 0.000 2.456 56 L HA -0.127 4.213 4.340 -0.000 0.000 0.224 56 L C 2.247 179.317 176.870 0.334 0.000 1.148 56 L CA 1.201 56.234 54.840 0.323 0.000 0.825 56 L CB -0.292 41.965 42.059 0.330 0.000 0.937 56 L HN 0.429 nan 8.230 nan 0.000 0.450 57 Q N -0.559 119.374 119.800 0.221 0.000 2.369 57 Q HA 0.264 4.604 4.340 -0.000 0.000 0.254 57 Q C 0.905 176.970 176.000 0.110 0.000 0.858 57 Q CA 0.043 55.929 55.803 0.138 0.000 0.961 57 Q CB 0.586 29.375 28.738 0.086 0.000 1.119 57 Q HN 0.365 nan 8.270 nan 0.000 0.538 58 A N 2.270 125.176 122.820 0.143 0.000 2.581 58 A HA 0.212 4.532 4.320 -0.000 0.000 0.257 58 A C 0.562 178.137 177.584 -0.015 0.000 1.022 58 A CA 1.347 53.431 52.037 0.079 0.000 0.812 58 A CB -1.215 17.869 19.000 0.140 0.000 0.918 58 A HN 0.423 nan 8.150 nan 0.000 0.516 59 K N 2.141 122.531 120.400 -0.017 0.000 4.387 59 K HA 0.267 4.587 4.320 -0.000 0.000 0.290 59 K C 1.726 178.312 176.600 -0.023 0.000 0.936 59 K CA 1.504 57.771 56.287 -0.034 0.000 0.890 59 K CB -2.256 30.201 32.500 -0.071 0.000 1.617 59 K HN 2.976 nan 8.250 nan 0.000 0.437 60 G N -1.125 107.670 108.800 -0.007 0.000 2.334 60 G HA2 0.069 4.029 3.960 -0.000 0.000 0.279 60 G HA3 0.069 4.029 3.960 -0.000 0.000 0.279 60 G C 0.846 175.749 174.900 0.005 0.000 0.918 60 G CA 1.315 46.410 45.100 -0.009 0.000 1.314 60 G HN 2.385 nan 8.290 nan 0.000 0.463 61 N N -1.188 117.535 118.700 0.038 0.000 2.516 61 N HA 0.584 5.324 4.740 -0.000 0.000 0.197 61 N C 1.420 176.959 175.510 0.049 0.000 1.064 61 N CA 1.888 55.008 53.050 0.117 0.000 0.866 61 N CB -0.255 38.360 38.487 0.213 0.000 1.255 61 N HN 1.574 nan 8.380 nan 0.000 0.447 65 N N 0.577 119.160 118.700 -0.195 0.000 2.419 65 N HA 0.513 5.253 4.740 -0.000 0.000 0.264 65 N C -0.408 174.967 175.510 -0.225 0.000 1.031 65 N CA -0.241 52.675 53.050 -0.224 0.000 0.951 65 N CB 1.443 39.695 38.487 -0.391 0.000 1.101 65 N HN 0.505 nan 8.380 nan 0.000 0.488 66 I N 3.707 124.171 120.570 -0.176 0.000 2.517 66 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 66 I C 0.951 176.899 176.117 -0.282 0.000 1.106 66 I CA -0.154 61.021 61.300 -0.208 0.000 1.402 66 I CB 0.047 37.932 38.000 -0.191 0.000 1.399 66 I HN 0.407 nan 8.210 nan 0.000 0.535 67 I N 3.348 123.762 120.570 -0.261 0.000 2.982 67 I HA 0.474 4.644 4.170 -0.000 0.000 0.312 67 I C -1.347 174.614 176.117 -0.261 0.000 1.041 67 I CA -0.867 60.315 61.300 -0.197 0.000 1.053 67 I CB 1.624 39.615 38.000 -0.016 0.000 1.248 67 I HN 0.228 nan 8.210 nan 0.000 0.471 68 Y N 1.738 122.098 120.300 0.101 0.000 2.417 68 Y HA 0.599 5.149 4.550 -0.000 0.000 0.336 68 Y C 0.845 176.762 175.900 0.028 0.000 0.961 68 Y CA -0.605 57.532 58.100 0.061 0.000 1.215 68 Y CB 1.393 39.888 38.460 0.057 0.000 1.120 68 Y HN 0.753 nan 8.280 nan 0.000 0.499 69 G N 3.399 112.302 108.800 0.172 0.000 2.539 69 G HA2 0.506 4.466 3.960 -0.000 0.000 0.258 69 G HA3 0.506 4.466 3.960 -0.000 0.000 0.258 69 G C -0.858 174.088 174.900 0.077 0.000 1.202 69 G CA -0.643 44.516 45.100 0.099 0.000 0.851 69 G HN 0.562 nan 8.290 nan 0.000 0.556 70 L N 0.897 122.142 121.223 0.037 0.000 2.333 70 L HA 0.435 4.775 4.340 -0.000 0.000 0.280 70 L C -0.093 176.780 176.870 0.005 0.000 1.004 70 L CA -0.705 54.139 54.840 0.007 0.000 0.820 70 L CB 1.822 43.872 42.059 -0.015 0.000 1.247 70 L HN 0.766 nan 8.230 nan 0.000 0.416 71 E N 3.242 123.441 120.200 -0.002 0.000 2.187 71 E HA 0.632 4.982 4.350 -0.000 0.000 0.268 71 E C -2.653 173.940 176.600 -0.012 0.000 0.896 71 E CA -2.055 54.343 56.400 -0.002 0.000 0.766 71 E CB 1.404 31.107 29.700 0.004 0.000 1.142 71 E HN 0.282 nan 8.360 nan 0.000 0.408 72 P HA 0.249 nan 4.420 nan 0.000 0.271 72 P C -0.917 176.375 177.300 -0.014 0.000 1.218 72 P CA -0.136 62.955 63.100 -0.014 0.000 0.780 72 P CB 0.564 32.258 31.700 -0.010 0.000 0.901 73 I N 0.700 121.260 120.570 -0.016 0.000 2.478 73 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 73 I C 0.525 176.634 176.117 -0.014 0.000 1.042 73 I CA -0.806 60.484 61.300 -0.015 0.000 1.067 73 I CB 1.420 39.408 38.000 -0.020 0.000 1.233 73 I HN 0.189 nan 8.210 nan 0.000 0.431 92 A N 3.781 126.608 122.820 0.012 0.000 2.477 92 A HA 0.566 4.886 4.320 -0.000 0.000 0.246 92 A C -0.191 177.406 177.584 0.021 0.000 1.078 92 A CA 0.032 52.079 52.037 0.018 0.000 0.770 92 A CB 0.268 19.282 19.000 0.023 0.000 1.011 92 A HN 0.593 nan 8.150 nan 0.000 0.494 93 R N 0.631 121.145 120.500 0.024 0.000 2.584 93 R HA 0.652 4.992 4.340 -0.000 0.000 0.276 93 R C -0.829 175.495 176.300 0.040 0.000 1.046 93 R CA -0.197 55.918 56.100 0.026 0.000 0.906 93 R CB 2.462 32.769 30.300 0.011 0.000 1.215 93 R HN 0.986 nan 8.270 nan 0.000 0.449 94 A N 2.871 125.724 122.820 0.056 0.000 2.527 94 A HA 0.684 5.004 4.320 -0.000 0.000 0.293 94 A C -1.222 176.414 177.584 0.087 0.000 1.117 94 A CA -0.777 51.310 52.037 0.083 0.000 0.723 94 A CB 1.249 20.320 19.000 0.118 0.000 1.313 94 A HN 0.550 nan 8.150 nan 0.000 0.411 95 L N 1.437 122.723 121.223 0.105 0.000 2.350 95 L HA 0.333 4.673 4.340 -0.000 0.000 0.275 95 L C 0.752 177.777 176.870 0.258 0.000 1.099 95 L CA -0.709 54.196 54.840 0.109 0.000 0.808 95 L CB 1.012 43.013 42.059 -0.097 0.000 1.149 95 L HN 0.849 nan 8.230 nan 0.000 0.442 96 K N 1.649 122.188 120.400 0.231 0.000 2.489 96 K HA 0.019 4.339 4.320 -0.000 0.000 0.278 96 K C 0.249 176.951 176.600 0.169 0.000 1.000 96 K CA 0.151 56.498 56.287 0.099 0.000 1.012 96 K CB 0.316 32.808 32.500 -0.013 0.000 0.903 96 K HN 0.571 nan 8.250 nan 0.000 0.485 97 F N -0.431 119.583 119.950 0.107 0.000 2.678 97 F HA 0.238 4.765 4.527 -0.000 0.000 0.291 97 F C -0.179 175.632 175.800 0.019 0.000 1.123 97 F CA -0.467 57.572 58.000 0.065 0.000 1.395 97 F CB 0.057 39.104 39.000 0.077 0.000 1.121 97 F HN 0.695 nan 8.300 nan 0.000 0.592 98 D N -0.779 119.384 120.400 -0.394 0.000 2.867 98 D HA 0.252 4.892 4.640 -0.000 0.000 0.308 98 D C 0.256 176.429 176.300 -0.211 0.000 1.202 98 D CA -0.630 53.258 54.000 -0.188 0.000 1.035 98 D CB 0.619 41.389 40.800 -0.051 0.000 1.427 98 D HN 0.062 nan 8.370 nan 0.000 0.570 99 Q N -1.278 118.457 119.800 -0.109 0.000 2.246 99 Q HA 0.118 4.458 4.340 -0.000 0.000 0.222 99 Q C 1.356 177.325 176.000 -0.052 0.000 0.851 99 Q CA 0.632 56.391 55.803 -0.074 0.000 0.945 99 Q CB 0.773 29.491 28.738 -0.033 0.000 1.122 99 Q HN 0.715 nan 8.270 nan 0.000 0.508 100 T N -2.173 112.341 114.554 -0.067 0.000 2.770 100 T HA -0.057 4.293 4.350 -0.000 0.000 0.263 100 T C 1.968 176.653 174.700 -0.024 0.000 1.039 100 T CA 1.079 63.148 62.100 -0.053 0.000 1.142 100 T CB -0.488 68.323 68.868 -0.096 0.000 0.868 100 T HN -0.002 nan 8.240 nan 0.000 0.435 101 V N 3.074 122.953 119.914 -0.059 0.000 2.261 101 V HA -0.049 4.071 4.120 -0.000 0.000 0.246 101 V C -0.031 176.119 176.094 0.095 0.000 1.047 101 V CA 1.896 64.214 62.300 0.029 0.000 1.015 101 V CB -1.724 30.072 31.823 -0.045 0.000 0.642 101 V HN 0.393 nan 8.190 nan 0.000 0.446 102 P HA -0.177 nan 4.420 nan 0.000 0.216 102 P C 1.932 179.311 177.300 0.131 0.000 1.150 102 P CA 1.267 64.397 63.100 0.050 0.000 0.843 102 P CB -0.103 31.597 31.700 -0.000 0.000 0.787 103 L N -0.360 120.932 121.223 0.115 0.000 2.012 103 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 103 L C 2.217 179.245 176.870 0.265 0.000 1.073 103 L CA 2.198 57.149 54.840 0.185 0.000 0.748 103 L CB -1.529 40.620 42.059 0.151 0.000 0.891 103 L HN -0.107 nan 8.230 nan 0.000 0.431 104 A N -0.411 122.555 122.820 0.243 0.000 1.858 104 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 104 A C 2.484 180.285 177.584 0.361 0.000 1.190 104 A CA 2.089 54.311 52.037 0.309 0.000 0.617 104 A CB -1.364 17.815 19.000 0.299 0.000 0.827 104 A HN 0.595 nan 8.150 nan 0.000 0.443 105 A N -1.539 121.454 122.820 0.290 0.000 1.892 105 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 105 A C 2.162 179.755 177.584 0.014 0.000 1.188 105 A CA 1.911 53.921 52.037 -0.045 0.000 0.631 105 A CB -0.953 17.917 19.000 -0.216 0.000 0.822 105 A HN 0.730 nan 8.150 nan 0.000 0.447 106 Y N 0.397 120.714 120.300 0.028 0.000 2.097 106 Y HA -0.229 4.322 4.550 -0.000 0.000 0.282 106 Y C 2.115 178.054 175.900 0.064 0.000 1.152 106 Y CA 2.096 60.242 58.100 0.077 0.000 1.136 106 Y CB -0.288 38.260 38.460 0.148 0.000 0.975 106 Y HN 0.289 nan 8.280 nan 0.000 0.498 107 I N -0.154 120.557 120.570 0.234 0.000 2.286 107 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 107 I C 2.644 178.779 176.117 0.031 0.000 1.115 107 I CA 1.162 62.547 61.300 0.142 0.000 1.392 107 I CB -0.789 37.370 38.000 0.265 0.000 1.065 107 I HN 0.318 nan 8.210 nan 0.000 0.418 108 A N 1.134 123.968 122.820 0.024 0.000 1.908 108 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 108 A C 2.410 179.894 177.584 -0.166 0.000 1.181 108 A CA 1.613 53.636 52.037 -0.024 0.000 0.627 108 A CB -0.559 18.458 19.000 0.027 0.000 0.818 108 A HN 0.354 nan 8.150 nan 0.000 0.445 109 R N -1.614 118.672 120.500 -0.356 0.000 2.148 109 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 109 R C 0.822 176.703 176.300 -0.698 0.000 1.088 109 R CA 1.289 57.023 56.100 -0.610 0.000 0.985 109 R CB -0.148 29.579 30.300 -0.954 0.000 0.880 109 R HN 0.650 nan 8.270 nan 0.000 0.451 110 H N -0.721 118.186 119.070 -0.272 0.000 2.923 110 H HA 0.090 4.646 4.556 -0.000 0.000 0.268 110 H C 1.497 176.730 175.328 -0.158 0.000 1.148 110 H CA -0.326 55.560 56.048 -0.271 0.000 1.146 110 H CB 0.427 29.905 29.762 -0.474 0.000 1.607 110 H HN 0.028 nan 8.280 nan 0.000 0.566 111 L N 2.485 123.697 121.223 -0.018 0.000 2.058 111 L HA -0.341 3.999 4.340 -0.000 0.000 0.226 111 L C 2.001 178.934 176.870 0.104 0.000 1.089 111 L CA 2.759 57.642 54.840 0.072 0.000 0.799 111 L CB -1.067 41.007 42.059 0.025 0.000 0.900 111 L HN 0.449 nan 8.230 nan 0.000 0.442 112 N N -1.993 116.733 118.700 0.043 0.000 2.467 112 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 112 N C 1.343 176.879 175.510 0.043 0.000 1.106 112 N CA 1.125 54.202 53.050 0.044 0.000 0.892 112 N CB -0.483 38.013 38.487 0.016 0.000 0.969 112 N HN 0.578 nan 8.380 nan 0.000 0.454 113 D N -0.953 119.463 120.400 0.027 0.000 2.407 113 D HA 0.274 4.914 4.640 -0.000 0.000 0.208 113 D C 0.147 176.425 176.300 -0.037 0.000 1.083 113 D CA -0.082 53.917 54.000 -0.002 0.000 0.844 113 D CB 0.523 41.316 40.800 -0.013 0.000 0.967 113 D HN 0.459 nan 8.370 nan 0.000 0.506 114 L N 0.246 121.431 121.223 -0.063 0.000 2.387 114 L HA 0.425 4.765 4.340 -0.000 0.000 0.266 114 L C 0.425 177.225 176.870 -0.118 0.000 1.059 114 L CA -0.530 54.175 54.840 -0.224 0.000 0.801 114 L CB 1.427 43.089 42.059 -0.661 0.000 1.223 114 L HN -0.273 nan 8.230 nan 0.000 0.456 115 T N 0.386 114.849 114.554 -0.151 0.000 2.875 115 T HA 0.580 4.929 4.350 -0.000 0.000 0.284 115 T C -0.710 173.853 174.700 -0.228 0.000 0.995 115 T CA -0.188 61.887 62.100 -0.042 0.000 1.060 115 T CB 0.816 69.695 68.868 0.019 0.000 0.967 115 T HN 0.110 nan 8.240 nan 0.000 0.476 116 F N 2.511 122.515 119.950 0.090 0.000 2.532 116 F HA 0.477 5.004 4.527 -0.000 0.000 0.321 116 F C -1.707 174.130 175.800 0.061 0.000 1.089 116 F CA -2.245 55.806 58.000 0.086 0.000 0.926 116 F CB 1.106 40.142 39.000 0.061 0.000 1.168 116 F HN 0.369 nan 8.300 nan 0.000 0.459 117 P HA 0.057 nan 4.420 nan 0.000 0.271 117 P C -0.889 176.386 177.300 -0.041 0.000 1.216 117 P CA -0.123 63.065 63.100 0.147 0.000 0.771 117 P CB 0.493 32.147 31.700 -0.077 0.000 0.864 118 F N 2.864 122.625 119.950 -0.315 0.000 2.444 118 F HA 0.422 4.949 4.527 -0.000 0.000 0.360 118 F C -0.035 175.622 175.800 -0.239 0.000 1.106 118 F CA -0.947 56.802 58.000 -0.418 0.000 1.170 118 F CB 0.248 38.879 39.000 -0.615 0.000 1.113 118 F HN 0.428 nan 8.300 nan 0.000 0.521 119 A N 7.485 129.875 122.820 -0.716 0.000 2.277 119 A HA 0.722 5.042 4.320 -0.000 0.000 0.318 119 A C -0.625 176.579 177.584 -0.634 0.000 1.339 119 A CA -0.784 50.841 52.037 -0.686 0.000 0.875 119 A CB 0.331 18.754 19.000 -0.961 0.000 1.158 119 A HN 0.824 nan 8.150 nan 0.000 0.514 120 R N 1.142 121.445 120.500 -0.328 0.000 2.744 120 R HA 0.724 5.064 4.340 -0.000 0.000 0.279 120 R C -1.142 175.139 176.300 -0.031 0.000 0.977 120 R CA -0.714 55.187 56.100 -0.332 0.000 0.906 120 R CB 0.560 30.476 30.300 -0.641 0.000 1.197 120 R HN 0.755 nan 8.270 nan 0.000 0.463 121 Y N -0.475 119.746 120.300 -0.131 0.000 2.487 121 Y HA 0.709 5.259 4.550 -0.000 0.000 0.337 121 Y C -0.472 175.370 175.900 -0.097 0.000 1.076 121 Y CA -0.982 57.001 58.100 -0.194 0.000 1.115 121 Y CB 1.766 40.121 38.460 -0.176 0.000 1.235 121 Y HN 0.884 nan 8.280 nan 0.000 0.468 125 V N -1.174 118.658 119.914 -0.137 0.000 2.732 125 V HA 0.814 4.934 4.120 -0.000 0.000 0.297 125 V C 0.583 176.338 176.094 -0.564 0.000 1.060 125 V CA -0.520 61.572 62.300 -0.347 0.000 1.038 125 V CB 0.966 32.563 31.823 -0.376 0.000 1.003 125 V HN 0.525 nan 8.190 nan 0.000 0.481 126 V N 0.889 120.295 119.914 -0.847 0.000 3.126 126 V HA 0.808 4.928 4.120 -0.000 0.000 0.314 126 V C -0.959 174.454 176.094 -1.135 0.000 1.138 126 V CA -0.953 60.865 62.300 -0.803 0.000 1.034 126 V CB 1.972 33.516 31.823 -0.464 0.000 1.075 126 V HN 0.766 nan 8.190 nan 0.000 0.442 127 F N 0.710 120.575 119.950 -0.141 0.000 2.536 127 F HA 0.802 5.329 4.527 -0.000 0.000 0.322 127 F C 0.312 176.203 175.800 0.150 0.000 1.144 127 F CA -0.584 57.441 58.000 0.043 0.000 0.924 127 F CB 2.096 41.240 39.000 0.241 0.000 1.181 127 F HN 0.396 nan 8.300 nan 0.000 0.438 128 R N 1.301 121.980 120.500 0.297 0.000 2.686 128 R HA 0.674 5.014 4.340 -0.000 0.000 0.286 128 R C -0.223 176.165 176.300 0.146 0.000 0.969 128 R CA -1.232 55.001 56.100 0.221 0.000 0.898 128 R CB 2.325 32.801 30.300 0.293 0.000 1.183 128 R HN 0.827 nan 8.270 nan 0.000 0.456 129 G N 0.777 109.510 108.800 -0.112 0.000 2.338 129 G HA2 0.432 4.392 3.960 -0.000 0.000 0.298 129 G HA3 0.432 4.392 3.960 -0.000 0.000 0.298 129 G C 0.214 175.099 174.900 -0.026 0.000 1.140 129 G CA -0.277 44.747 45.100 -0.127 0.000 0.860 129 G HN 0.692 nan 8.290 nan 0.000 0.470 137 F N 1.204 121.115 119.950 -0.065 0.000 2.427 137 F HA 0.592 5.119 4.527 -0.000 0.000 0.352 137 F C 1.526 177.347 175.800 0.036 0.000 1.100 137 F CA -1.156 56.831 58.000 -0.022 0.000 1.191 137 F CB 1.940 40.958 39.000 0.029 0.000 1.128 137 F HN 0.033 nan 8.300 nan 0.000 0.533 138 R N 0.324 120.839 120.500 0.025 0.000 2.210 138 R HA 0.035 4.375 4.340 -0.000 0.000 0.203 138 R C 0.044 176.225 176.300 -0.197 0.000 1.010 138 R CA 0.536 56.502 56.100 -0.223 0.000 1.008 138 R CB 0.153 29.890 30.300 -0.937 0.000 0.923 138 R HN 0.662 nan 8.270 nan 0.000 0.469 139 Q N 0.386 120.072 119.800 -0.191 0.000 2.292 139 Q HA 0.367 4.707 4.340 -0.000 0.000 0.270 139 Q C -1.619 174.314 176.000 -0.112 0.000 1.024 139 Q CA -0.832 54.842 55.803 -0.215 0.000 0.768 139 Q CB 1.228 29.987 28.738 0.035 0.000 1.250 139 Q HN 0.048 nan 8.270 nan 0.000 0.447 140 F N 0.063 119.870 119.950 -0.239 0.000 2.631 140 F HA 0.594 5.121 4.527 -0.000 0.000 0.308 140 F C -1.238 174.476 175.800 -0.144 0.000 1.097 140 F CA -1.233 56.666 58.000 -0.167 0.000 0.952 140 F CB 1.205 40.208 39.000 0.005 0.000 1.307 140 F HN 0.425 nan 8.300 nan 0.000 0.450 141 R N 1.914 122.460 120.500 0.077 0.000 2.357 141 R HA 0.432 4.772 4.340 -0.000 0.000 0.296 141 R C -1.109 175.276 176.300 0.143 0.000 1.052 141 R CA -0.346 55.775 56.100 0.035 0.000 0.988 141 R CB 1.088 31.416 30.300 0.046 0.000 1.025 141 R HN 0.926 nan 8.270 nan 0.000 0.469 142 Q N 2.942 122.794 119.800 0.086 0.000 2.337 142 Q HA 0.344 4.684 4.340 -0.000 0.000 0.266 142 Q C -1.196 174.860 176.000 0.095 0.000 1.023 142 Q CA -0.763 55.114 55.803 0.124 0.000 0.829 142 Q CB 2.562 31.370 28.738 0.117 0.000 1.306 142 Q HN 0.641 nan 8.270 nan 0.000 0.449 143 C N 2.807 122.173 119.300 0.110 0.000 2.317 143 C HA 0.362 4.822 4.460 -0.000 0.000 0.306 143 C C -0.632 174.456 174.990 0.164 0.000 1.087 143 C CA -0.990 58.113 59.018 0.142 0.000 1.529 143 C CB -0.669 27.129 27.740 0.096 0.000 1.880 143 C HN 0.678 nan 8.230 nan 0.000 0.417 144 D N 2.485 122.944 120.400 0.097 0.000 2.163 144 D HA 0.658 5.298 4.640 -0.000 0.000 0.248 144 D C 0.021 176.195 176.300 -0.211 0.000 1.035 144 D CA -0.102 53.892 54.000 -0.010 0.000 0.872 144 D CB 1.181 41.987 40.800 0.010 0.000 1.183 144 D HN 0.547 nan 8.370 nan 0.000 0.445 145 I N -1.828 118.489 120.570 -0.421 0.000 2.646 145 I HA 0.673 4.843 4.170 -0.000 0.000 0.299 145 I C -0.958 175.008 176.117 -0.250 0.000 1.036 145 I CA -0.901 60.029 61.300 -0.617 0.000 1.074 145 I CB 2.174 39.275 38.000 -1.498 0.000 1.258 145 I HN -0.014 nan 8.210 nan 0.000 0.430 146 D N 3.637 124.005 120.400 -0.054 0.000 2.857 146 D HA 0.556 5.196 4.640 -0.000 0.000 0.227 146 D C -1.156 175.247 176.300 0.171 0.000 1.192 146 D CA -0.327 53.740 54.000 0.112 0.000 0.857 146 D CB 2.907 43.821 40.800 0.189 0.000 1.645 146 D HN 0.373 nan 8.370 nan 0.000 0.482 147 V N 1.617 121.595 119.914 0.105 0.000 2.417 147 V HA 0.578 4.698 4.120 -0.000 0.000 0.291 147 V C -0.324 175.728 176.094 -0.070 0.000 1.024 147 V CA -0.738 61.506 62.300 -0.093 0.000 0.861 147 V CB 1.523 33.114 31.823 -0.386 0.000 0.985 147 V HN 0.364 nan 8.190 nan 0.000 0.436 148 V N 3.697 123.631 119.914 0.034 0.000 2.448 148 V HA 0.838 4.958 4.120 -0.000 0.000 0.295 148 V C 0.670 176.911 176.094 0.245 0.000 1.025 148 V CA -0.221 62.177 62.300 0.163 0.000 0.859 148 V CB 1.572 33.601 31.823 0.344 0.000 0.988 148 V HN 0.961 nan 8.190 nan 0.000 0.431 149 G N 2.971 111.864 108.800 0.154 0.000 2.552 149 G HA2 0.521 4.481 3.960 -0.000 0.000 0.324 149 G HA3 0.521 4.481 3.960 -0.000 0.000 0.324 149 G C 0.304 175.255 174.900 0.084 0.000 1.217 149 G CA -0.598 44.608 45.100 0.176 0.000 0.989 149 G HN 0.576 nan 8.290 nan 0.000 0.490 150 R N -0.551 119.939 120.500 -0.017 0.000 2.048 150 R HA 0.159 4.499 4.340 -0.000 0.000 0.221 150 R C 2.480 178.738 176.300 -0.070 0.000 1.174 150 R CA 1.514 57.519 56.100 -0.159 0.000 0.971 150 R CB -0.312 29.822 30.300 -0.278 0.000 0.863 150 R HN 0.630 nan 8.270 nan 0.000 0.439 151 E N 2.181 122.363 120.200 -0.030 0.000 2.372 151 E HA 0.049 4.399 4.350 -0.000 0.000 0.201 151 E C 0.526 177.133 176.600 0.012 0.000 0.938 151 E CA 0.369 56.763 56.400 -0.010 0.000 0.944 151 E CB 0.318 30.012 29.700 -0.010 0.000 0.937 151 E HN 0.416 nan 8.360 nan 0.000 0.495 152 K N -1.589 118.827 120.400 0.026 0.000 2.469 152 K HA 0.804 5.124 4.320 -0.000 0.000 0.268 152 K C -1.680 174.959 176.600 0.065 0.000 1.027 152 K CA -1.057 55.255 56.287 0.042 0.000 0.893 152 K CB 2.034 34.560 32.500 0.044 0.000 1.460 152 K HN 0.136 nan 8.250 nan 0.000 0.449 153 L N 0.898 122.171 121.223 0.082 0.000 2.661 153 L HA 0.241 4.581 4.340 -0.000 0.000 0.263 153 L C -0.651 176.329 176.870 0.183 0.000 0.956 153 L CA 0.018 54.940 54.840 0.136 0.000 0.918 153 L CB 2.006 44.101 42.059 0.061 0.000 1.280 153 L HN 0.899 nan 8.230 nan 0.000 0.416 154 S N 3.458 119.301 115.700 0.240 0.000 2.553 154 S HA 0.055 4.525 4.470 -0.000 0.000 0.293 154 S C 1.390 176.078 174.600 0.147 0.000 1.296 154 S CA 0.217 58.502 58.200 0.143 0.000 1.046 154 S CB 0.357 63.581 63.200 0.040 0.000 0.810 154 S HN 0.660 nan 8.310 nan 0.000 0.505 155 L N 4.333 125.595 121.223 0.065 0.000 2.376 155 L HA 0.003 4.343 4.340 -0.000 0.000 0.219 155 L C 2.006 178.899 176.870 0.038 0.000 1.133 155 L CA 0.558 55.432 54.840 0.057 0.000 0.816 155 L CB -0.394 41.681 42.059 0.025 0.000 0.933 155 L HN 0.679 nan 8.230 nan 0.000 0.449 156 L N -1.686 119.517 121.223 -0.034 0.000 2.362 156 L HA -0.194 4.146 4.340 -0.000 0.000 0.219 156 L C 2.190 178.995 176.870 -0.109 0.000 1.134 156 L CA 0.872 55.653 54.840 -0.099 0.000 0.807 156 L CB -0.519 41.437 42.059 -0.171 0.000 0.927 156 L HN 0.218 nan 8.230 nan 0.000 0.447 157 Y N 0.247 120.574 120.300 0.045 0.000 2.293 157 Y HA -0.195 4.355 4.550 -0.000 0.000 0.291 157 Y C 2.218 178.161 175.900 0.073 0.000 1.137 157 Y CA 1.005 59.142 58.100 0.062 0.000 1.202 157 Y CB -0.381 38.113 38.460 0.056 0.000 0.990 157 Y HN 0.251 nan 8.280 nan 0.000 0.537 158 D N -0.498 120.027 120.400 0.209 0.000 2.183 158 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 158 D C 2.193 178.598 176.300 0.174 0.000 0.969 158 D CA 1.210 55.343 54.000 0.221 0.000 0.842 158 D CB -0.496 40.398 40.800 0.155 0.000 0.957 158 D HN 0.289 nan 8.370 nan 0.000 0.484 159 A N 0.399 123.264 122.820 0.075 0.000 2.014 159 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 159 A C 1.434 179.004 177.584 -0.024 0.000 1.163 159 A CA 0.680 52.721 52.037 0.007 0.000 0.652 159 A CB -0.302 18.684 19.000 -0.022 0.000 0.808 159 A HN 0.176 nan 8.150 nan 0.000 0.449 163 A N 0.331 123.085 122.820 -0.109 0.000 1.883 163 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 163 A C 2.073 179.587 177.584 -0.118 0.000 1.186 163 A CA 1.959 53.970 52.037 -0.043 0.000 0.624 163 A CB -0.951 18.067 19.000 0.030 0.000 0.822 163 A HN 0.237 nan 8.150 nan 0.000 0.444 164 I N -0.284 120.075 120.570 -0.352 0.000 2.127 164 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 164 I C 2.306 178.326 176.117 -0.160 0.000 1.075 164 I CA 1.567 62.640 61.300 -0.379 0.000 1.334 164 I CB -0.330 37.382 38.000 -0.480 0.000 1.040 164 I HN 0.314 nan 8.210 nan 0.000 0.405 165 I N 0.064 120.570 120.570 -0.107 0.000 2.208 165 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 165 I C 2.469 178.667 176.117 0.135 0.000 1.097 165 I CA 1.569 62.885 61.300 0.026 0.000 1.363 165 I CB -0.703 37.323 38.000 0.045 0.000 1.051 165 I HN 0.263 nan 8.210 nan 0.000 0.413 166 T N 0.061 114.741 114.554 0.211 0.000 2.708 166 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 166 T C 1.766 176.640 174.700 0.291 0.000 1.037 166 T CA 1.269 63.630 62.100 0.434 0.000 1.146 166 T CB -0.255 68.813 68.868 0.334 0.000 0.865 166 T HN 0.409 nan 8.240 nan 0.000 0.435 167 E N 0.658 120.934 120.200 0.125 0.000 2.058 167 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 167 E C 2.250 178.822 176.600 -0.046 0.000 0.997 167 E CA 1.014 57.452 56.400 0.064 0.000 0.801 167 E CB -0.333 29.409 29.700 0.070 0.000 0.746 167 E HN 0.488 nan 8.360 nan 0.000 0.450 168 I N 0.268 120.727 120.570 -0.185 0.000 2.099 168 I HA -0.278 3.892 4.170 -0.000 0.000 0.239 168 I C 2.124 177.954 176.117 -0.477 0.000 1.066 168 I CA 1.391 62.426 61.300 -0.443 0.000 1.324 168 I CB -0.315 37.248 38.000 -0.728 0.000 1.037 168 I HN 0.024 nan 8.210 nan 0.000 0.401 169 F N 0.634 120.418 119.950 -0.276 0.000 2.502 169 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 169 F C 2.419 178.190 175.800 -0.049 0.000 1.111 169 F CA 0.817 58.593 58.000 -0.374 0.000 1.445 169 F CB -0.422 37.963 39.000 -1.025 0.000 1.081 169 F HN 0.031 nan 8.300 nan 0.000 0.558 170 E N 0.534 120.896 120.200 0.269 0.000 2.046 170 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 170 E C 2.363 179.039 176.600 0.126 0.000 0.982 170 E CA 1.199 57.768 56.400 0.281 0.000 0.800 170 E CB -0.316 29.536 29.700 0.253 0.000 0.756 170 E HN 0.202 nan 8.360 nan 0.000 0.449 171 A N -0.016 122.826 122.820 0.036 0.000 1.972 171 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 171 A C 2.365 179.951 177.584 0.004 0.000 1.169 171 A CA 1.436 53.470 52.037 -0.004 0.000 0.635 171 A CB -0.570 18.383 19.000 -0.079 0.000 0.810 171 A HN 0.202 nan 8.150 nan 0.000 0.446 172 V N -0.122 119.767 119.914 -0.042 0.000 2.809 172 V HA -0.130 3.990 4.120 -0.000 0.000 0.256 172 V C 1.011 177.155 176.094 0.084 0.000 1.080 172 V CA 1.360 63.653 62.300 -0.012 0.000 1.102 172 V CB -1.284 30.467 31.823 -0.121 0.000 0.705 172 V HN 0.828 nan 8.190 nan 0.000 0.475 173 N N -0.244 118.519 118.700 0.105 0.000 2.806 173 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 173 N C 0.108 175.679 175.510 0.103 0.000 1.081 173 N CA 0.912 54.027 53.050 0.108 0.000 0.680 173 N CB -1.203 37.336 38.487 0.085 0.000 0.941 173 N HN 0.697 nan 8.380 nan 0.000 0.554 174 I N -2.578 118.072 120.570 0.133 0.000 3.856 174 I HA 0.589 4.759 4.170 -0.000 0.000 0.330 174 I C 1.097 177.290 176.117 0.126 0.000 1.546 174 I CA 0.040 61.404 61.300 0.106 0.000 1.132 174 I CB 0.525 38.582 38.000 0.096 0.000 1.157 174 I HN 0.367 nan 8.210 nan 0.000 0.440 175 G N 1.259 110.148 108.800 0.148 0.000 2.685 175 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.387 175 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.387 175 G C -1.130 173.897 174.900 0.212 0.000 1.324 175 G CA -0.510 44.681 45.100 0.152 0.000 0.878 175 G HN 0.362 nan 8.290 nan 0.000 0.527 176 D N -0.080 120.403 120.400 0.139 0.000 2.313 176 D HA 0.634 5.274 4.640 -0.000 0.000 0.247 176 D C 0.277 176.664 176.300 0.145 0.000 1.094 176 D CA 1.032 55.070 54.000 0.063 0.000 0.925 176 D CB 1.107 41.881 40.800 -0.044 0.000 1.188 176 D HN 0.618 nan 8.370 nan 0.000 0.430 177 F N -1.700 118.249 119.950 -0.003 0.000 2.645 177 F HA 0.547 5.074 4.527 -0.000 0.000 0.310 177 F C -0.927 174.862 175.800 -0.018 0.000 1.102 177 F CA -1.381 56.598 58.000 -0.036 0.000 0.952 177 F CB 0.956 39.896 39.000 -0.100 0.000 1.326 177 F HN 0.100 nan 8.300 nan 0.000 0.456 178 V N 0.355 120.335 119.914 0.110 0.000 2.604 178 V HA 0.686 4.806 4.120 -0.000 0.000 0.305 178 V C -0.608 175.592 176.094 0.178 0.000 1.043 178 V CA -1.003 61.341 62.300 0.073 0.000 0.888 178 V CB 1.521 33.349 31.823 0.009 0.000 0.995 178 V HN 0.820 nan 8.190 nan 0.000 0.429 179 I N 4.899 125.602 120.570 0.221 0.000 2.301 179 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 179 I C 0.666 176.900 176.117 0.196 0.000 1.046 179 I CA -0.205 61.226 61.300 0.218 0.000 1.282 179 I CB 0.637 38.785 38.000 0.245 0.000 1.409 179 I HN 0.581 nan 8.210 nan 0.000 0.484 180 R N 7.483 128.066 120.500 0.139 0.000 2.216 180 R HA 0.562 4.902 4.340 -0.000 0.000 0.332 180 R C -0.649 175.711 176.300 0.100 0.000 1.056 180 R CA -0.347 55.813 56.100 0.100 0.000 0.901 180 R CB 0.809 31.140 30.300 0.051 0.000 1.039 180 R HN 0.554 nan 8.270 nan 0.000 0.456 181 I N 2.016 122.641 120.570 0.092 0.000 2.525 181 I HA 0.377 4.547 4.170 -0.000 0.000 0.301 181 I C -0.113 175.982 176.117 -0.037 0.000 0.992 181 I CA -0.985 60.332 61.300 0.029 0.000 1.162 181 I CB 1.944 39.991 38.000 0.078 0.000 1.332 181 I HN 0.563 nan 8.210 nan 0.000 0.458 182 N N 3.233 121.867 118.700 -0.110 0.000 2.710 182 N HA 0.276 5.016 4.740 -0.000 0.000 0.257 182 N C -1.775 173.657 175.510 -0.130 0.000 1.327 182 N CA -0.653 52.339 53.050 -0.097 0.000 0.861 182 N CB 2.023 40.467 38.487 -0.070 0.000 1.532 182 N HN 0.588 nan 8.380 nan 0.000 0.499 183 N N 1.542 120.193 118.700 -0.083 0.000 2.407 183 N HA 0.261 5.001 4.740 -0.000 0.000 0.277 183 N C 0.482 175.986 175.510 -0.011 0.000 0.995 183 N CA -0.220 52.787 53.050 -0.071 0.000 0.903 183 N CB 1.682 40.126 38.487 -0.071 0.000 1.218 183 N HN 0.592 nan 8.380 nan 0.000 0.487 184 R N 3.075 123.584 120.500 0.014 0.000 2.127 184 R HA -0.027 4.313 4.340 -0.000 0.000 0.238 184 R C 1.314 177.673 176.300 0.098 0.000 1.134 184 R CA 1.755 57.906 56.100 0.084 0.000 0.975 184 R CB 0.082 30.456 30.300 0.124 0.000 0.865 184 R HN 0.597 nan 8.270 nan 0.000 0.447 185 K N -0.779 119.659 120.400 0.063 0.000 2.211 185 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 185 K C 1.836 178.480 176.600 0.074 0.000 1.050 185 K CA 1.175 57.503 56.287 0.069 0.000 0.945 185 K CB 0.070 32.592 32.500 0.036 0.000 0.732 185 K HN 0.028 nan 8.250 nan 0.000 0.451 186 V N 1.575 121.510 119.914 0.036 0.000 2.229 186 V HA -0.240 3.880 4.120 -0.000 0.000 0.243 186 V C 2.171 178.379 176.094 0.190 0.000 1.042 186 V CA 1.465 63.791 62.300 0.043 0.000 1.000 186 V CB -0.390 31.424 31.823 -0.016 0.000 0.637 186 V HN 0.225 nan 8.190 nan 0.000 0.446 187 L N -0.127 121.189 121.223 0.155 0.000 2.079 187 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 187 L C 2.396 179.239 176.870 -0.045 0.000 1.081 187 L CA 2.529 57.402 54.840 0.055 0.000 0.752 187 L CB -0.780 41.334 42.059 0.091 0.000 0.896 187 L HN 0.383 nan 8.230 nan 0.000 0.433 188 T N -1.142 113.538 114.554 0.210 0.000 2.896 188 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 188 T C 1.638 176.497 174.700 0.265 0.000 1.050 188 T CA 0.917 63.240 62.100 0.370 0.000 1.140 188 T CB -0.565 68.482 68.868 0.298 0.000 0.877 188 T HN 0.561 nan 8.240 nan 0.000 0.457 189 G N 0.386 109.319 108.800 0.222 0.000 2.432 189 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 189 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 189 G C 1.301 176.326 174.900 0.208 0.000 1.135 189 G CA 0.238 45.478 45.100 0.234 0.000 0.767 189 G HN 0.490 nan 8.290 nan 0.000 0.550 190 F N 0.321 120.272 119.950 0.000 0.000 2.206 190 F HA 0.179 4.706 4.527 -0.000 0.000 0.298 190 F C 2.146 177.795 175.800 -0.252 0.000 1.090 190 F CA 0.559 58.374 58.000 -0.309 0.000 1.323 190 F CB 0.001 38.562 39.000 -0.732 0.000 1.028 190 F HN 0.083 nan 8.300 nan 0.000 0.492 191 F N 1.154 121.124 119.950 0.032 0.000 2.161 191 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 191 F C 2.481 178.211 175.800 -0.117 0.000 1.089 191 F CA 1.565 59.549 58.000 -0.026 0.000 1.282 191 F CB -1.214 37.822 39.000 0.059 0.000 1.010 191 F HN 0.084 nan 8.300 nan 0.000 0.485 192 Q N -0.777 119.082 119.800 0.098 0.000 2.291 192 Q HA -0.130 4.210 4.340 -0.000 0.000 0.205 192 Q C 2.272 178.224 176.000 -0.080 0.000 0.970 192 Q CA 1.337 57.150 55.803 0.017 0.000 0.876 192 Q CB -0.288 28.469 28.738 0.031 0.000 0.935 192 Q HN 0.295 nan 8.270 nan 0.000 0.455 193 S N 0.875 116.455 115.700 -0.199 0.000 2.382 193 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 193 S C 1.722 176.191 174.600 -0.218 0.000 1.027 193 S CA 0.969 59.007 58.200 -0.270 0.000 0.991 193 S CB -0.039 62.867 63.200 -0.490 0.000 0.823 193 S HN 0.233 nan 8.310 nan 0.000 0.469 194 L N 1.400 122.503 121.223 -0.201 0.000 2.313 194 L HA 0.200 4.540 4.340 -0.000 0.000 0.214 194 L C 1.222 178.051 176.870 -0.069 0.000 1.119 194 L CA 0.849 55.615 54.840 -0.124 0.000 0.809 194 L CB -1.706 40.304 42.059 -0.082 0.000 0.933 194 L HN 0.543 nan 8.230 nan 0.000 0.449 195 N N 0.422 119.088 118.700 -0.056 0.000 2.725 195 N HA -0.148 4.592 4.740 -0.000 0.000 0.256 195 N C 0.063 175.557 175.510 -0.027 0.000 1.087 195 N CA 0.703 53.731 53.050 -0.037 0.000 0.690 195 N CB -2.625 35.839 38.487 -0.040 0.000 0.891 195 N HN 0.166 nan 8.380 nan 0.000 0.553 196 I N 0.152 120.709 120.570 -0.022 0.000 2.575 196 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 196 I C 1.463 177.559 176.117 -0.034 0.000 1.085 196 I CA -0.426 60.855 61.300 -0.031 0.000 1.403 196 I CB 1.087 39.056 38.000 -0.053 0.000 1.409 196 I HN 0.645 nan 8.210 nan 0.000 0.557 197 S N 3.738 119.418 115.700 -0.033 0.000 2.558 197 S HA -0.029 4.441 4.470 -0.000 0.000 0.288 197 S C 1.287 175.865 174.600 -0.037 0.000 1.318 197 S CA -0.190 57.992 58.200 -0.030 0.000 1.056 197 S CB 0.438 63.622 63.200 -0.027 0.000 0.853 197 S HN 0.508 nan 8.310 nan 0.000 0.505 198 E N 2.884 123.066 120.200 -0.029 0.000 2.152 198 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 198 E C 1.889 178.469 176.600 -0.033 0.000 0.983 198 E CA 1.217 57.599 56.400 -0.030 0.000 0.818 198 E CB -0.391 29.298 29.700 -0.018 0.000 0.758 198 E HN 0.783 nan 8.360 nan 0.000 0.467 199 T N 0.380 114.916 114.554 -0.030 0.000 3.043 199 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 199 T C 2.033 176.711 174.700 -0.037 0.000 1.094 199 T CA 1.394 63.477 62.100 -0.029 0.000 1.127 199 T CB 0.047 68.902 68.868 -0.023 0.000 0.905 199 T HN 0.324 nan 8.240 nan 0.000 0.490 200 Q N 0.634 120.408 119.800 -0.043 0.000 2.302 200 Q HA 0.345 4.685 4.340 -0.000 0.000 0.202 200 Q C 2.081 178.034 176.000 -0.079 0.000 0.936 200 Q CA 0.482 56.254 55.803 -0.051 0.000 0.886 200 Q CB -0.647 28.065 28.738 -0.042 0.000 0.986 200 Q HN 0.689 nan 8.270 nan 0.000 0.487 201 I N 0.289 120.802 120.570 -0.095 0.000 2.286 201 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 201 I C 2.823 178.836 176.117 -0.173 0.000 1.104 201 I CA 1.784 62.987 61.300 -0.162 0.000 1.397 201 I CB -0.073 37.834 38.000 -0.155 0.000 1.072 201 I HN 0.366 nan 8.210 nan 0.000 0.417 202 K N -0.360 119.978 120.400 -0.105 0.000 2.362 202 K HA -0.110 4.210 4.320 -0.000 0.000 0.200 202 K C 2.035 178.593 176.600 -0.069 0.000 1.046 202 K CA 1.632 57.872 56.287 -0.078 0.000 0.952 202 K CB -1.060 31.413 32.500 -0.045 0.000 0.753 202 K HN 0.452 nan 8.250 nan 0.000 0.466 203 S N -0.384 115.273 115.700 -0.072 0.000 2.421 203 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 203 S C 1.874 176.436 174.600 -0.063 0.000 1.035 203 S CA 0.971 59.138 58.200 -0.055 0.000 0.953 203 S CB -0.455 62.718 63.200 -0.044 0.000 0.810 203 S HN 0.939 nan 8.310 nan 0.000 0.497 204 C N 0.132 119.372 119.300 -0.099 0.000 2.778 204 C HA 0.564 5.024 4.460 -0.000 0.000 0.294 204 C C 1.719 176.607 174.990 -0.171 0.000 1.331 204 C CA -0.778 58.179 59.018 -0.102 0.000 1.741 204 C CB -1.856 25.830 27.740 -0.090 0.000 2.106 204 C HN 0.596 nan 8.230 nan 0.000 0.603 205 I N 2.198 122.647 120.570 -0.202 0.000 2.703 205 I HA -0.039 4.131 4.170 -0.000 0.000 0.259 205 I C 2.314 178.426 176.117 -0.009 0.000 1.151 205 I CA 1.748 62.897 61.300 -0.252 0.000 1.470 205 I CB 0.385 38.239 38.000 -0.242 0.000 1.112 205 I HN 0.524 nan 8.210 nan 0.000 0.437 206 S N 0.258 115.961 115.700 0.005 0.000 2.506 206 S HA 0.080 4.550 4.470 -0.000 0.000 0.219 206 S C 1.722 176.350 174.600 0.046 0.000 1.031 206 S CA 0.054 58.283 58.200 0.049 0.000 0.911 206 S CB -0.550 62.673 63.200 0.038 0.000 0.812 206 S HN 0.516 nan 8.310 nan 0.000 0.497 207 I N -0.871 119.715 120.570 0.026 0.000 3.334 207 I HA 0.348 4.518 4.170 -0.000 0.000 0.282 207 I C 1.676 177.821 176.117 0.047 0.000 1.313 207 I CA 0.501 61.818 61.300 0.028 0.000 1.396 207 I CB -0.253 37.754 38.000 0.012 0.000 1.054 207 I HN 0.229 nan 8.210 nan 0.000 0.495 208 I N 0.735 121.350 120.570 0.074 0.000 3.427 208 I HA -0.122 4.048 4.170 -0.000 0.000 0.288 208 I C 2.042 178.216 176.117 0.095 0.000 1.249 208 I CA 0.603 61.965 61.300 0.103 0.000 1.421 208 I CB -0.179 37.925 38.000 0.174 0.000 1.086 208 I HN 0.319 nan 8.210 nan 0.000 0.448 209 D N 1.895 122.347 120.400 0.087 0.000 2.087 209 D HA -0.236 4.404 4.640 -0.000 0.000 0.192 209 D C 1.020 177.350 176.300 0.050 0.000 0.993 209 D CA 1.494 55.537 54.000 0.071 0.000 0.828 209 D CB -0.240 40.601 40.800 0.069 0.000 0.968 209 D HN 0.451 nan 8.370 nan 0.000 0.448 210 N N 0.792 119.517 118.700 0.041 0.000 2.530 210 N HA -0.062 4.678 4.740 -0.000 0.000 0.216 210 N C 1.161 176.688 175.510 0.028 0.000 1.315 210 N CA 0.204 53.271 53.050 0.029 0.000 0.858 210 N CB -0.881 37.619 38.487 0.022 0.000 1.138 210 N HN 0.242 nan 8.380 nan 0.000 0.473 211 L N -1.250 119.993 121.223 0.034 0.000 2.693 211 L HA 0.219 4.559 4.340 -0.000 0.000 0.242 211 L C 1.117 177.999 176.870 0.021 0.000 1.157 211 L CA 0.330 55.188 54.840 0.030 0.000 0.929 211 L CB -1.752 40.331 42.059 0.039 0.000 1.103 211 L HN 0.169 nan 8.230 nan 0.000 0.430 220 K N 0.551 120.971 120.400 0.032 0.000 2.234 220 K HA 0.762 5.082 4.320 -0.000 0.000 0.282 220 K C 0.362 176.976 176.600 0.024 0.000 1.039 220 K CA -0.219 56.084 56.287 0.026 0.000 0.928 220 K CB 1.272 33.789 32.500 0.028 0.000 1.039 220 K HN 0.261 nan 8.250 nan 0.000 0.470 221 L N 1.891 123.125 121.223 0.018 0.000 2.416 221 L HA 0.149 4.489 4.340 -0.000 0.000 0.216 221 L C 2.403 179.280 176.870 0.012 0.000 1.098 221 L CA 1.687 56.536 54.840 0.015 0.000 0.840 221 L CB 0.156 42.222 42.059 0.012 0.000 0.981 221 L HN 0.878 nan 8.230 nan 0.000 0.462 222 E N -0.028 120.179 120.200 0.011 0.000 2.422 222 E HA 0.531 4.881 4.350 -0.000 0.000 0.267 222 E C 1.010 177.615 176.600 0.009 0.000 1.466 222 E CA 0.830 57.234 56.400 0.008 0.000 1.767 222 E CB -0.950 28.754 29.700 0.006 0.000 1.471 222 E HN 0.363 nan 8.360 nan 0.000 0.446 223 L N -1.565 119.665 121.223 0.012 0.000 2.902 223 L HA 0.423 4.763 4.340 -0.000 0.000 0.254 223 L C 2.148 179.023 176.870 0.008 0.000 1.115 223 L CA 0.934 55.782 54.840 0.012 0.000 0.947 223 L CB -0.038 42.035 42.059 0.024 0.000 1.369 223 L HN 0.475 nan 8.230 nan 0.000 0.538 224 E N -0.094 120.111 120.200 0.009 0.000 2.274 224 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 224 E C 1.175 177.775 176.600 -0.000 0.000 0.996 224 E CA 0.711 57.114 56.400 0.006 0.000 0.840 224 E CB 0.356 30.061 29.700 0.008 0.000 0.772 224 E HN 0.560 nan 8.360 nan 0.000 0.491 225 K N 0.962 121.361 120.400 -0.001 0.000 2.387 225 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 225 K C 0.310 176.905 176.600 -0.008 0.000 1.022 225 K CA 0.026 56.310 56.287 -0.004 0.000 1.128 225 K CB 0.538 33.036 32.500 -0.003 0.000 0.853 225 K HN 0.070 nan 8.250 nan 0.000 0.523 234 Q N 2.016 121.856 119.800 0.066 0.000 2.280 234 Q HA 0.524 4.864 4.340 -0.000 0.000 0.201 234 Q C 1.956 178.021 176.000 0.108 0.000 0.890 234 Q CA 0.579 56.433 55.803 0.084 0.000 0.947 234 Q CB -0.136 28.640 28.738 0.065 0.000 1.081 234 Q HN 0.633 nan 8.270 nan 0.000 0.502 235 K N 1.609 122.075 120.400 0.111 0.000 2.218 235 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 235 K C 1.593 178.330 176.600 0.228 0.000 1.046 235 K CA 1.833 58.206 56.287 0.142 0.000 0.933 235 K CB -1.035 31.529 32.500 0.107 0.000 0.728 235 K HN 0.554 nan 8.250 nan 0.000 0.454 236 I N -0.037 120.684 120.570 0.251 0.000 2.546 236 I HA -0.108 4.062 4.170 -0.000 0.000 0.255 236 I C 2.314 178.564 176.117 0.222 0.000 1.163 236 I CA 0.786 62.277 61.300 0.319 0.000 1.457 236 I CB -0.239 37.981 38.000 0.368 0.000 1.092 236 I HN 0.227 nan 8.210 nan 0.000 0.434 237 I N 0.933 121.602 120.570 0.165 0.000 2.179 237 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 237 I C 1.997 178.164 176.117 0.083 0.000 1.088 237 I CA 1.456 62.822 61.300 0.111 0.000 1.357 237 I CB -0.569 37.481 38.000 0.084 0.000 1.051 237 I HN 0.239 nan 8.210 nan 0.000 0.409 238 D N 0.428 120.885 120.400 0.096 0.000 2.265 238 D HA -0.209 4.431 4.640 -0.000 0.000 0.208 238 D C 1.844 178.176 176.300 0.054 0.000 0.977 238 D CA 1.324 55.366 54.000 0.071 0.000 0.871 238 D CB -0.116 40.738 40.800 0.090 0.000 0.925 238 D HN 0.329 nan 8.370 nan 0.000 0.485 239 F N 1.143 121.023 119.950 -0.117 0.000 2.219 239 F HA -0.115 4.412 4.527 -0.000 0.000 0.294 239 F C 2.145 177.806 175.800 -0.232 0.000 1.086 239 F CA 0.719 58.549 58.000 -0.284 0.000 1.330 239 F CB -0.141 38.427 39.000 -0.720 0.000 1.047 239 F HN -0.141 nan 8.300 nan 0.000 0.495 240 V N -1.823 117.993 119.914 -0.164 0.000 3.380 240 V HA -0.024 4.096 4.120 -0.000 0.000 0.268 240 V C 1.803 177.795 176.094 -0.170 0.000 1.168 240 V CA 1.085 63.263 62.300 -0.203 0.000 1.156 240 V CB -0.824 30.982 31.823 -0.029 0.000 0.785 240 V HN 0.152 nan 8.190 nan 0.000 0.487 241 K N 0.713 121.035 120.400 -0.131 0.000 2.418 241 K HA 0.321 4.641 4.320 -0.000 0.000 0.195 241 K C 0.816 177.339 176.600 -0.128 0.000 1.035 241 K CA 0.065 56.295 56.287 -0.095 0.000 1.003 241 K CB -0.088 32.384 32.500 -0.046 0.000 0.793 241 K HN 0.507 nan 8.250 nan 0.000 0.494 242 I N 2.938 123.383 120.570 -0.209 0.000 2.845 242 I HA -0.151 4.019 4.170 -0.000 0.000 0.290 242 I C -0.035 175.988 176.117 -0.156 0.000 1.202 242 I CA 0.575 61.756 61.300 -0.198 0.000 1.406 242 I CB -0.063 37.758 38.000 -0.298 0.000 1.383 242 I HN -0.093 nan 8.210 nan 0.000 0.549 243 D N 5.485 125.820 120.400 -0.108 0.000 2.549 243 D HA 0.701 5.341 4.640 -0.000 0.000 0.251 243 D C -0.203 176.050 176.300 -0.078 0.000 1.153 243 D CA -0.022 53.925 54.000 -0.088 0.000 0.861 243 D CB 1.692 42.449 40.800 -0.071 0.000 1.207 243 D HN 0.685 nan 8.370 nan 0.000 0.543 244 G N 0.670 109.423 108.800 -0.079 0.000 2.488 244 G HA2 0.429 4.389 3.960 -0.000 0.000 0.301 244 G HA3 0.429 4.389 3.960 -0.000 0.000 0.301 244 G C -0.814 174.039 174.900 -0.079 0.000 1.339 244 G CA -0.350 44.707 45.100 -0.072 0.000 0.803 244 G HN 0.421 nan 8.290 nan 0.000 0.482 245 S N -0.979 114.675 115.700 -0.077 0.000 2.614 245 S HA 0.385 4.855 4.470 -0.000 0.000 0.265 245 S C 1.585 176.140 174.600 -0.076 0.000 1.303 245 S CA 0.248 58.393 58.200 -0.091 0.000 1.000 245 S CB 1.379 64.527 63.200 -0.086 0.000 0.935 245 S HN 1.069 nan 8.310 nan 0.000 0.551 246 V N 2.096 121.957 119.914 -0.088 0.000 2.255 246 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 246 V C 2.168 178.260 176.094 -0.003 0.000 1.051 246 V CA 2.586 64.867 62.300 -0.032 0.000 1.018 246 V CB -1.381 30.441 31.823 -0.001 0.000 0.641 246 V HN 0.933 nan 8.190 nan 0.000 0.445 247 D N -0.123 120.273 120.400 -0.008 0.000 2.117 247 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 247 D C 1.846 178.141 176.300 -0.008 0.000 0.987 247 D CA 1.398 55.399 54.000 0.002 0.000 0.829 247 D CB -0.252 40.548 40.800 -0.000 0.000 0.961 247 D HN 0.424 nan 8.370 nan 0.000 0.460 248 D N 0.059 120.444 120.400 -0.024 0.000 2.084 248 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 248 D C 2.342 178.626 176.300 -0.027 0.000 0.985 248 D CA 0.486 54.468 54.000 -0.030 0.000 0.826 248 D CB -0.572 40.202 40.800 -0.042 0.000 0.978 248 D HN 0.044 nan 8.370 nan 0.000 0.456 249 V N 1.356 121.249 119.914 -0.036 0.000 2.252 249 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 249 V C 2.731 178.817 176.094 -0.013 0.000 1.056 249 V CA 1.335 63.611 62.300 -0.041 0.000 1.022 249 V CB -0.578 31.206 31.823 -0.066 0.000 0.641 249 V HN 0.228 nan 8.190 nan 0.000 0.445 250 L N -0.283 120.938 121.223 -0.004 0.000 2.051 250 L HA -0.276 4.064 4.340 -0.000 0.000 0.214 250 L C 2.298 179.190 176.870 0.037 0.000 1.076 250 L CA 1.943 56.790 54.840 0.012 0.000 0.758 250 L CB -0.623 41.445 42.059 0.015 0.000 0.890 250 L HN 0.400 nan 8.230 nan 0.000 0.433 251 D N -0.684 119.735 120.400 0.032 0.000 2.183 251 D HA -0.171 4.469 4.640 -0.000 0.000 0.203 251 D C 2.085 178.437 176.300 0.085 0.000 0.969 251 D CA 0.842 54.871 54.000 0.048 0.000 0.842 251 D CB 0.050 40.856 40.800 0.010 0.000 0.957 251 D HN 0.055 nan 8.370 nan 0.000 0.484 252 K N 0.481 120.920 120.400 0.065 0.000 2.148 252 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 252 K C 1.897 178.631 176.600 0.223 0.000 1.050 252 K CA 0.727 57.083 56.287 0.114 0.000 0.942 252 K CB -0.301 32.231 32.500 0.053 0.000 0.724 252 K HN 0.116 nan 8.250 nan 0.000 0.446 253 L N 0.462 121.803 121.223 0.196 0.000 1.994 253 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 253 L C 2.311 179.382 176.870 0.335 0.000 1.071 253 L CA 1.607 56.625 54.840 0.296 0.000 0.745 253 L CB -0.433 41.687 42.059 0.103 0.000 0.892 253 L HN 0.124 nan 8.230 nan 0.000 0.431 254 K N -1.073 119.452 120.400 0.208 0.000 2.147 254 K HA -0.219 4.101 4.320 -0.000 0.000 0.205 254 K C 2.083 178.817 176.600 0.223 0.000 1.049 254 K CA 1.284 57.687 56.287 0.193 0.000 0.936 254 K CB -0.232 32.344 32.500 0.127 0.000 0.722 254 K HN 0.270 nan 8.250 nan 0.000 0.446 255 H N 0.321 119.469 119.070 0.129 0.000 2.428 255 H HA -0.014 4.542 4.556 -0.000 0.000 0.296 255 H C 1.721 177.117 175.328 0.114 0.000 1.062 255 H CA 0.897 57.006 56.048 0.102 0.000 1.350 255 H CB 0.159 29.970 29.762 0.080 0.000 1.403 255 H HN -0.014 nan 8.280 nan 0.000 0.533 256 L N -0.457 120.916 121.223 0.249 0.000 2.156 256 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 256 L C 2.275 179.167 176.870 0.036 0.000 1.095 256 L CA 1.104 56.036 54.840 0.152 0.000 0.770 256 L CB -0.532 41.687 42.059 0.266 0.000 0.914 256 L HN 0.135 nan 8.230 nan 0.000 0.439 257 S N -0.358 115.474 115.700 0.221 0.000 2.372 257 S HA -0.314 4.156 4.470 -0.000 0.000 0.227 257 S C 1.786 176.408 174.600 0.037 0.000 1.044 257 S CA 1.957 60.284 58.200 0.210 0.000 1.050 257 S CB -0.331 63.049 63.200 0.300 0.000 0.901 257 S HN 0.641 nan 8.310 nan 0.000 0.447 258 Q N 0.172 119.971 119.800 -0.002 0.000 2.167 258 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 258 Q C 2.218 178.175 176.000 -0.071 0.000 0.970 258 Q CA 1.510 57.286 55.803 -0.045 0.000 0.855 258 Q CB -0.616 28.071 28.738 -0.084 0.000 0.911 258 Q HN 0.462 nan 8.270 nan 0.000 0.438 259 T N 1.607 116.107 114.554 -0.090 0.000 2.737 259 T HA -0.030 4.320 4.350 -0.000 0.000 0.265 259 T C 1.084 175.715 174.700 -0.114 0.000 1.038 259 T CA 0.726 62.770 62.100 -0.093 0.000 1.144 259 T CB -0.170 68.651 68.868 -0.077 0.000 0.866 259 T HN 0.074 nan 8.240 nan 0.000 0.434 264 E N 0.873 121.127 120.200 0.089 0.000 2.058 264 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 264 E C 1.806 178.468 176.600 0.104 0.000 0.997 264 E CA 1.877 58.328 56.400 0.085 0.000 0.801 264 E CB -0.725 29.009 29.700 0.056 0.000 0.746 264 E HN 0.827 nan 8.360 nan 0.000 0.450 265 Q N -1.567 118.301 119.800 0.112 0.000 2.020 265 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 265 Q C 2.092 178.172 176.000 0.133 0.000 0.982 265 Q CA 1.811 57.680 55.803 0.110 0.000 0.838 265 Q CB -0.361 28.445 28.738 0.113 0.000 0.899 265 Q HN 0.634 nan 8.270 nan 0.000 0.423 266 F N 1.561 121.538 119.950 0.045 0.000 2.063 266 F HA -0.377 4.150 4.527 -0.000 0.000 0.298 266 F C 1.817 177.652 175.800 0.059 0.000 1.105 266 F CA 2.070 60.106 58.000 0.059 0.000 1.215 266 F CB -0.415 38.618 39.000 0.055 0.000 0.972 266 F HN 0.197 nan 8.300 nan 0.000 0.483 267 N N 0.553 119.357 118.700 0.175 0.000 2.104 267 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 267 N C 1.863 177.355 175.510 -0.029 0.000 1.024 267 N CA 1.685 54.776 53.050 0.070 0.000 0.853 267 N CB -0.702 37.867 38.487 0.137 0.000 1.008 267 N HN 0.393 nan 8.380 nan 0.000 0.424 268 L N 0.761 121.980 121.223 -0.007 0.000 2.131 268 L HA 0.157 4.497 4.340 -0.000 0.000 0.206 268 L C 2.066 178.908 176.870 -0.047 0.000 1.087 268 L CA 1.403 56.235 54.840 -0.014 0.000 0.767 268 L CB -0.961 41.106 42.059 0.013 0.000 0.917 268 L HN 0.080 nan 8.230 nan 0.000 0.441 269 G N -0.742 108.014 108.800 -0.074 0.000 2.440 269 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 269 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 269 G C 1.500 176.311 174.900 -0.147 0.000 1.154 269 G CA 1.116 46.158 45.100 -0.097 0.000 0.767 269 G HN 0.308 nan 8.290 nan 0.000 0.552 270 V N 0.658 120.422 119.914 -0.251 0.000 2.407 270 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 270 V C 3.008 179.035 176.094 -0.112 0.000 1.055 270 V CA 2.156 64.316 62.300 -0.233 0.000 1.049 270 V CB -0.229 31.383 31.823 -0.351 0.000 0.662 270 V HN 0.480 nan 8.190 nan 0.000 0.455 271 S N -0.302 115.348 115.700 -0.083 0.000 2.345 271 S HA -0.210 4.260 4.470 -0.000 0.000 0.220 271 S C 1.944 176.525 174.600 -0.032 0.000 1.031 271 S CA 1.752 59.929 58.200 -0.039 0.000 0.996 271 S CB -0.227 62.960 63.200 -0.021 0.000 0.882 271 S HN 0.723 nan 8.310 nan 0.000 0.445 272 E N 0.353 120.531 120.200 -0.036 0.000 2.268 272 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 272 E C 1.996 178.574 176.600 -0.037 0.000 0.995 272 E CA 0.672 57.055 56.400 -0.028 0.000 0.836 272 E CB -0.178 29.508 29.700 -0.024 0.000 0.763 272 E HN 0.461 nan 8.360 nan 0.000 0.491 273 L N 0.998 122.190 121.223 -0.052 0.000 2.156 273 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 273 L C 2.367 179.221 176.870 -0.027 0.000 1.095 273 L CA 1.367 56.178 54.840 -0.050 0.000 0.770 273 L CB 0.081 42.099 42.059 -0.068 0.000 0.914 273 L HN 0.036 nan 8.230 nan 0.000 0.439 274 E N -1.269 118.917 120.200 -0.023 0.000 2.076 274 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 274 E C 1.864 178.461 176.600 -0.004 0.000 0.979 274 E CA 1.480 57.877 56.400 -0.005 0.000 0.807 274 E CB 0.005 29.704 29.700 -0.003 0.000 0.761 274 E HN 0.390 nan 8.360 nan 0.000 0.454 275 T N 0.310 114.858 114.554 -0.010 0.000 2.746 275 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 275 T C 1.856 176.547 174.700 -0.016 0.000 1.039 275 T CA 1.337 63.432 62.100 -0.009 0.000 1.142 275 T CB -0.177 68.687 68.868 -0.007 0.000 0.866 275 T HN 0.019 nan 8.240 nan 0.000 0.444 276 V N 1.079 120.982 119.914 -0.019 0.000 2.307 276 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 276 V C 2.372 178.429 176.094 -0.062 0.000 1.045 276 V CA 1.367 63.651 62.300 -0.025 0.000 1.024 276 V CB -0.530 31.285 31.823 -0.013 0.000 0.651 276 V HN 0.447 nan 8.190 nan 0.000 0.449 277 I N 0.069 120.607 120.570 -0.053 0.000 2.264 277 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 277 I C 2.488 178.578 176.117 -0.045 0.000 1.111 277 I CA 1.879 63.138 61.300 -0.069 0.000 1.382 277 I CB -0.435 37.595 38.000 0.049 0.000 1.060 277 I HN 0.348 nan 8.210 nan 0.000 0.418 278 T N 0.035 114.582 114.554 -0.012 0.000 2.777 278 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 278 T C 1.923 176.611 174.700 -0.020 0.000 1.040 278 T CA 1.302 63.402 62.100 0.001 0.000 1.141 278 T CB -0.729 68.143 68.868 0.006 0.000 0.868 278 T HN 0.565 nan 8.240 nan 0.000 0.444 279 G N 1.329 110.107 108.800 -0.037 0.000 2.459 279 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 279 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 279 G C 1.697 176.560 174.900 -0.062 0.000 1.183 279 G CA 0.926 46.002 45.100 -0.041 0.000 0.776 279 G HN 0.427 nan 8.290 nan 0.000 0.552 280 V N 0.496 120.331 119.914 -0.133 0.000 2.392 280 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 280 V C 2.941 178.950 176.094 -0.142 0.000 1.059 280 V CA 2.166 64.330 62.300 -0.225 0.000 1.051 280 V CB -0.464 31.032 31.823 -0.545 0.000 0.658 280 V HN 0.307 nan 8.190 nan 0.000 0.455 281 R N -0.012 120.446 120.500 -0.069 0.000 2.066 281 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 281 R C 2.292 178.611 176.300 0.032 0.000 1.131 281 R CA 1.523 57.650 56.100 0.044 0.000 0.955 281 R CB -0.384 29.971 30.300 0.091 0.000 0.851 281 R HN 0.487 nan 8.270 nan 0.000 0.432 282 N N 0.815 119.522 118.700 0.012 0.000 2.205 282 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 282 N C 1.388 176.908 175.510 0.017 0.000 1.015 282 N CA 1.117 54.175 53.050 0.012 0.000 0.862 282 N CB -0.073 38.414 38.487 0.002 0.000 0.986 282 N HN 0.219 nan 8.380 nan 0.000 0.429 283 L N -0.395 120.839 121.223 0.019 0.000 2.627 283 L HA 0.139 4.479 4.340 -0.000 0.000 0.233 283 L C 1.153 178.055 176.870 0.053 0.000 1.144 283 L CA 0.160 55.025 54.840 0.042 0.000 0.892 283 L CB -0.369 41.729 42.059 0.065 0.000 1.039 283 L HN 0.205 nan 8.230 nan 0.000 0.442 284 G N -0.136 108.693 108.800 0.048 0.000 2.148 284 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 284 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 284 G C 0.250 175.197 174.900 0.079 0.000 0.981 284 G CA 0.067 45.202 45.100 0.058 0.000 0.670 284 G HN 0.116 nan 8.290 nan 0.000 0.528 285 V N 3.039 123.006 119.914 0.087 0.000 2.446 285 V HA 0.312 4.432 4.120 -0.000 0.000 0.276 285 V C -0.782 175.437 176.094 0.208 0.000 1.030 285 V CA -0.888 61.487 62.300 0.126 0.000 1.033 285 V CB 0.689 32.560 31.823 0.080 0.000 0.993 285 V HN 0.319 nan 8.190 nan 0.000 0.477 286 P HA 0.142 nan 4.420 nan 0.000 0.269 286 P C 0.091 177.458 177.300 0.111 0.000 1.209 286 P CA -0.218 62.946 63.100 0.106 0.000 0.776 286 P CB 1.034 32.753 31.700 0.031 0.000 0.876 287 D N 1.204 121.592 120.400 -0.019 0.000 2.264 287 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 287 D C 1.759 177.809 176.300 -0.417 0.000 0.966 287 D CA 1.198 54.997 54.000 -0.335 0.000 0.864 287 D CB -0.159 40.481 40.800 -0.267 0.000 0.933 287 D HN 0.566 nan 8.370 nan 0.000 0.499 288 K N 0.148 120.418 120.400 -0.216 0.000 2.442 288 K HA -0.022 4.298 4.320 -0.000 0.000 0.198 288 K C 1.369 177.848 176.600 -0.201 0.000 1.042 288 K CA 0.598 56.765 56.287 -0.200 0.000 0.958 288 K CB 0.251 32.664 32.500 -0.146 0.000 0.766 288 K HN -0.088 nan 8.250 nan 0.000 0.474 289 R N 0.538 120.953 120.500 -0.141 0.000 2.312 289 R HA 0.161 4.501 4.340 -0.000 0.000 0.205 289 R C 0.015 176.385 176.300 0.117 0.000 0.904 289 R CA 0.204 56.251 56.100 -0.089 0.000 1.052 289 R CB 0.034 30.314 30.300 -0.033 0.000 1.014 289 R HN 0.332 nan 8.270 nan 0.000 0.503 290 F N -1.403 118.525 119.950 -0.037 0.000 2.626 290 F HA 0.613 5.140 4.527 -0.000 0.000 0.311 290 F C -0.659 175.134 175.800 -0.011 0.000 1.088 290 F CA -1.818 56.183 58.000 0.002 0.000 0.949 290 F CB 1.118 40.137 39.000 0.032 0.000 1.322 290 F HN -0.075 nan 8.300 nan 0.000 0.461 291 C N 1.122 120.490 119.300 0.114 0.000 3.288 291 C HA 0.789 5.249 4.460 -0.000 0.000 0.318 291 C C -0.941 174.106 174.990 0.095 0.000 1.356 291 C CA -1.190 57.832 59.018 0.006 0.000 1.359 291 C CB 1.060 28.759 27.740 -0.068 0.000 1.688 291 C HN 1.030 nan 8.230 nan 0.000 0.467 292 I N 2.433 123.026 120.570 0.038 0.000 2.352 292 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 292 I C -0.391 175.700 176.117 -0.044 0.000 1.036 292 I CA 0.969 62.273 61.300 0.007 0.000 1.336 292 I CB 0.647 38.636 38.000 -0.019 0.000 1.407 292 I HN 0.689 nan 8.210 nan 0.000 0.497 293 D N 6.973 127.345 120.400 -0.046 0.000 2.469 293 D HA 0.269 4.909 4.640 -0.000 0.000 0.251 293 D C 0.380 176.626 176.300 -0.090 0.000 1.173 293 D CA -0.386 53.573 54.000 -0.068 0.000 0.882 293 D CB 1.303 42.083 40.800 -0.033 0.000 1.129 293 D HN 0.389 nan 8.370 nan 0.000 0.549 294 L N 2.305 123.432 121.223 -0.159 0.000 2.552 294 L HA 0.131 4.471 4.340 -0.000 0.000 0.227 294 L C 2.016 178.823 176.870 -0.105 0.000 1.146 294 L CA 0.494 55.218 54.840 -0.193 0.000 0.858 294 L CB -0.025 41.753 42.059 -0.469 0.000 0.969 294 L HN 0.410 nan 8.230 nan 0.000 0.451 295 A N -0.002 122.775 122.820 -0.072 0.000 2.238 295 A HA 0.203 4.523 4.320 -0.000 0.000 0.208 295 A C 1.043 178.646 177.584 0.031 0.000 1.177 295 A CA -0.143 51.890 52.037 -0.007 0.000 0.804 295 A CB -0.382 18.611 19.000 -0.012 0.000 0.823 295 A HN 0.257 nan 8.150 nan 0.000 0.482 296 I N -0.008 120.574 120.570 0.020 0.000 2.779 296 I HA 0.412 4.582 4.170 -0.000 0.000 0.285 296 I C 0.642 176.805 176.117 0.077 0.000 1.134 296 I CA -0.008 61.315 61.300 0.038 0.000 1.398 296 I CB 1.113 39.119 38.000 0.010 0.000 1.404 296 I HN 0.245 nan 8.210 nan 0.000 0.587 303 Y N 2.548 122.916 120.300 0.113 0.000 2.319 303 Y HA 0.405 4.955 4.550 -0.000 0.000 0.328 303 Y C 1.414 177.367 175.900 0.089 0.000 1.133 303 Y CA 0.452 58.623 58.100 0.119 0.000 1.265 303 Y CB 2.022 40.536 38.460 0.090 0.000 1.218 303 Y HN 0.489 nan 8.280 nan 0.000 0.508 304 T N -2.017 112.689 114.554 0.253 0.000 2.975 304 T HA 0.436 4.786 4.350 -0.000 0.000 0.257 304 T C 0.780 175.537 174.700 0.095 0.000 1.003 304 T CA 0.331 62.520 62.100 0.148 0.000 0.932 304 T CB 0.424 69.363 68.868 0.117 0.000 1.087 304 T HN 0.804 nan 8.240 nan 0.000 0.512 305 G N 1.383 110.223 108.800 0.067 0.000 3.495 305 G HA2 0.447 4.407 3.960 -0.000 0.000 0.178 305 G HA3 0.447 4.407 3.960 -0.000 0.000 0.178 305 G C -0.707 174.140 174.900 -0.089 0.000 1.262 305 G CA -0.255 44.842 45.100 -0.004 0.000 1.096 305 G HN 0.270 nan 8.290 nan 0.000 0.727 306 T N 0.826 115.288 114.554 -0.154 0.000 2.934 306 T HA 0.421 4.771 4.350 -0.000 0.000 0.306 306 T C -0.381 173.991 174.700 -0.547 0.000 1.042 306 T CA 0.316 62.216 62.100 -0.332 0.000 1.145 306 T CB 1.278 69.946 68.868 -0.333 0.000 0.982 306 T HN 0.438 nan 8.240 nan 0.000 0.544 307 V N 3.723 123.241 119.914 -0.660 0.000 2.686 307 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 307 V C -1.252 174.441 176.094 -0.669 0.000 1.065 307 V CA -1.103 60.790 62.300 -0.679 0.000 0.894 307 V CB 1.447 33.048 31.823 -0.369 0.000 1.004 307 V HN 0.854 nan 8.190 nan 0.000 0.424 308 Y N 1.762 121.979 120.300 -0.139 0.000 2.468 308 Y HA 0.819 5.369 4.550 -0.000 0.000 0.342 308 Y C 0.069 175.944 175.900 -0.042 0.000 1.021 308 Y CA -0.860 57.202 58.100 -0.063 0.000 1.079 308 Y CB 1.853 40.287 38.460 -0.043 0.000 1.226 308 Y HN 0.576 nan 8.280 nan 0.000 0.460 309 E N 0.171 120.458 120.200 0.144 0.000 2.367 309 E HA 0.617 4.967 4.350 -0.000 0.000 0.273 309 E C -1.543 175.102 176.600 0.075 0.000 0.903 309 E CA -0.928 55.525 56.400 0.087 0.000 0.764 309 E CB 2.182 31.914 29.700 0.054 0.000 1.252 309 E HN 0.669 nan 8.360 nan 0.000 0.446 310 T N 1.573 116.137 114.554 0.017 0.000 2.840 310 T HA 0.414 4.764 4.350 -0.000 0.000 0.287 310 T C -0.881 173.782 174.700 -0.062 0.000 0.991 310 T CA -0.590 61.493 62.100 -0.028 0.000 0.964 310 T CB 1.592 70.366 68.868 -0.157 0.000 0.954 310 T HN 0.249 nan 8.240 nan 0.000 0.438 311 T N 3.740 118.292 114.554 -0.003 0.000 2.807 311 T HA 0.476 4.826 4.350 -0.000 0.000 0.279 311 T C 0.041 174.763 174.700 0.037 0.000 0.993 311 T CA -0.627 61.474 62.100 0.002 0.000 0.970 311 T CB 0.746 69.625 68.868 0.019 0.000 0.950 311 T HN 0.398 nan 8.240 nan 0.000 0.441 312 L N 4.125 125.364 121.223 0.026 0.000 2.361 312 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 312 L C 0.174 177.104 176.870 0.101 0.000 1.113 312 L CA -0.447 54.449 54.840 0.093 0.000 0.849 312 L CB 0.424 42.542 42.059 0.099 0.000 1.155 312 L HN 0.591 nan 8.230 nan 0.000 0.452 313 I N 4.004 124.626 120.570 0.087 0.000 2.587 313 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 313 I C 1.342 177.444 176.117 -0.025 0.000 1.134 313 I CA 1.026 62.339 61.300 0.022 0.000 1.410 313 I CB 0.529 38.529 38.000 0.000 0.000 1.392 313 I HN 0.920 nan 8.210 nan 0.000 0.545 314 G N 4.741 113.486 108.800 -0.091 0.000 2.205 314 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 314 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 314 G C 0.529 175.187 174.900 -0.404 0.000 0.980 314 G CA -0.217 44.740 45.100 -0.238 0.000 0.632 314 G HN 0.730 nan 8.290 nan 0.000 0.533 315 H N -0.009 119.060 119.070 -0.002 0.000 2.562 315 H HA 0.334 4.890 4.556 -0.000 0.000 0.249 315 H C 1.444 176.765 175.328 -0.011 0.000 1.195 315 H CA 0.177 56.222 56.048 -0.004 0.000 0.938 315 H CB 0.635 30.396 29.762 -0.001 0.000 1.891 315 H HN 0.412 nan 8.280 nan 0.000 0.595 316 E N 1.358 121.586 120.200 0.047 0.000 2.209 316 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 316 E C 2.128 178.743 176.600 0.024 0.000 0.993 316 E CA 1.035 57.450 56.400 0.025 0.000 0.819 316 E CB 0.148 29.848 29.700 0.001 0.000 0.745 316 E HN 0.450 nan 8.360 nan 0.000 0.477 317 A N 0.145 122.983 122.820 0.031 0.000 2.209 317 A HA -0.024 4.296 4.320 -0.000 0.000 0.212 317 A C 1.656 179.252 177.584 0.020 0.000 1.158 317 A CA 0.506 52.556 52.037 0.022 0.000 0.742 317 A CB -0.353 18.660 19.000 0.022 0.000 0.790 317 A HN 0.207 nan 8.150 nan 0.000 0.472 318 L N -1.020 120.221 121.223 0.030 0.000 2.591 318 L HA 0.246 4.586 4.340 -0.000 0.000 0.228 318 L C 1.489 178.355 176.870 -0.006 0.000 1.133 318 L CA 0.222 55.068 54.840 0.009 0.000 0.880 318 L CB -1.060 41.005 42.059 0.010 0.000 1.033 318 L HN 0.559 nan 8.230 nan 0.000 0.450 319 G N 0.333 109.132 108.800 -0.001 0.000 2.645 319 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.246 319 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.246 319 G C -0.104 174.788 174.900 -0.013 0.000 1.322 319 G CA -0.117 44.980 45.100 -0.005 0.000 0.898 319 G HN 0.210 nan 8.290 nan 0.000 0.573 320 S N -0.248 115.446 115.700 -0.009 0.000 2.505 320 S HA 0.422 4.892 4.470 -0.000 0.000 0.276 320 S C 1.736 176.313 174.600 -0.037 0.000 1.274 320 S CA 0.254 58.442 58.200 -0.019 0.000 1.053 320 S CB 0.015 63.221 63.200 0.011 0.000 0.919 320 S HN 1.491 nan 8.310 nan 0.000 0.490 321 I N 2.581 123.090 120.570 -0.102 0.000 3.883 321 I HA 0.450 4.620 4.170 -0.000 0.000 0.326 321 I C 0.270 176.340 176.117 -0.078 0.000 1.283 321 I CA -0.369 60.857 61.300 -0.124 0.000 1.161 321 I CB 0.224 38.055 38.000 -0.283 0.000 1.012 321 I HN 0.522 nan 8.210 nan 0.000 0.421 322 C N 0.364 119.626 119.300 -0.063 0.000 2.989 322 C HA 0.700 5.160 4.460 -0.000 0.000 0.397 322 C C -0.663 174.357 174.990 0.050 0.000 1.022 322 C CA -0.015 59.025 59.018 0.037 0.000 1.232 322 C CB 1.022 28.823 27.740 0.102 0.000 1.638 322 C HN 0.463 nan 8.230 nan 0.000 0.534 323 S N 2.564 118.319 115.700 0.091 0.000 2.618 323 S HA 1.049 5.519 4.470 -0.000 0.000 0.277 323 S C -0.020 174.679 174.600 0.164 0.000 1.138 323 S CA 0.192 58.467 58.200 0.125 0.000 0.844 323 S CB 1.896 65.169 63.200 0.121 0.000 1.127 323 S HN 1.881 nan 8.310 nan 0.000 0.474 324 G N -0.556 108.348 108.800 0.172 0.000 2.398 324 G HA2 0.582 4.542 3.960 -0.000 0.000 0.251 324 G HA3 0.582 4.542 3.960 -0.000 0.000 0.251 324 G C -0.316 174.500 174.900 -0.141 0.000 1.277 324 G CA 0.447 45.645 45.100 0.163 0.000 0.927 324 G HN 1.655 nan 8.290 nan 0.000 0.477 325 G N -1.066 107.714 108.800 -0.033 0.000 2.373 325 G HA2 0.534 4.494 3.960 -0.000 0.000 0.250 325 G HA3 0.534 4.494 3.960 -0.000 0.000 0.250 325 G C -1.229 173.679 174.900 0.013 0.000 1.304 325 G CA 0.170 45.103 45.100 -0.278 0.000 0.948 325 G HN 0.860 nan 8.290 nan 0.000 0.474 326 R N 0.207 120.693 120.500 -0.023 0.000 2.393 326 R HA 0.690 5.030 4.340 -0.000 0.000 0.310 326 R C -0.878 175.594 176.300 0.287 0.000 0.968 326 R CA -0.755 55.376 56.100 0.050 0.000 0.867 326 R CB 0.971 31.262 30.300 -0.017 0.000 1.124 326 R HN 0.704 nan 8.270 nan 0.000 0.450 327 Y N -0.307 120.129 120.300 0.228 0.000 2.570 327 Y HA 0.655 5.205 4.550 -0.000 0.000 0.345 327 Y C 0.444 176.412 175.900 0.113 0.000 1.014 327 Y CA -0.460 57.748 58.100 0.179 0.000 1.063 327 Y CB 1.339 39.890 38.460 0.151 0.000 1.272 327 Y HN 0.584 nan 8.280 nan 0.000 0.477 328 E N 0.811 121.165 120.200 0.256 0.000 2.391 328 E HA 0.174 4.524 4.350 -0.000 0.000 0.206 328 E C -0.112 176.591 176.600 0.171 0.000 0.851 328 E CA 0.667 57.160 56.400 0.155 0.000 1.059 328 E CB 0.154 29.914 29.700 0.100 0.000 1.065 328 E HN 0.776 nan 8.360 nan 0.000 0.512 329 E N -0.971 119.334 120.200 0.175 0.000 3.117 329 E HA 0.602 4.952 4.350 -0.000 0.000 0.262 329 E C 0.246 176.882 176.600 0.060 0.000 1.202 329 E CA 0.265 56.731 56.400 0.110 0.000 0.853 329 E CB 0.403 30.133 29.700 0.051 0.000 1.426 329 E HN 0.383 nan 8.360 nan 0.000 0.387 330 L N 0.906 122.162 121.223 0.055 0.000 2.885 330 L HA 0.429 4.769 4.340 -0.000 0.000 0.251 330 L C 0.978 177.787 176.870 -0.102 0.000 1.071 330 L CA 0.637 55.403 54.840 -0.122 0.000 0.956 330 L CB -0.240 41.586 42.059 -0.388 0.000 1.483 330 L HN 0.370 nan 8.230 nan 0.000 0.525 331 V N -3.103 116.822 119.914 0.018 0.000 3.096 331 V HA 0.931 5.051 4.120 -0.000 0.000 0.319 331 V C 1.262 177.420 176.094 0.107 0.000 1.082 331 V CA 0.155 62.519 62.300 0.107 0.000 1.022 331 V CB 0.624 32.593 31.823 0.243 0.000 1.103 331 V HN 2.151 nan 8.190 nan 0.000 0.455 332 G N 0.538 109.405 108.800 0.112 0.000 2.176 332 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 332 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 332 G C 0.688 175.575 174.900 -0.021 0.000 0.979 332 G CA 0.936 46.080 45.100 0.073 0.000 0.641 332 G HN 1.411 nan 8.290 nan 0.000 0.530 333 T N 0.152 114.622 114.554 -0.141 0.000 2.653 333 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 333 T C 1.875 176.309 174.700 -0.444 0.000 1.035 333 T CA 1.999 63.855 62.100 -0.407 0.000 1.154 333 T CB -0.356 68.034 68.868 -0.797 0.000 0.862 333 T HN 0.449 nan 8.240 nan 0.000 0.441 334 F N 0.488 120.452 119.950 0.023 0.000 2.714 334 F HA 0.420 4.947 4.527 -0.000 0.000 0.294 334 F C 2.711 178.512 175.800 0.002 0.000 1.120 334 F CA -0.075 57.931 58.000 0.010 0.000 1.398 334 F CB -0.709 38.294 39.000 0.005 0.000 1.120 334 F HN 0.104 nan 8.300 nan 0.000 0.589 335 I N 0.386 121.044 120.570 0.146 0.000 2.493 335 I HA 0.240 4.410 4.170 -0.000 0.000 0.254 335 I C 2.176 178.316 176.117 0.038 0.000 1.160 335 I CA 1.381 62.727 61.300 0.077 0.000 1.445 335 I CB -1.492 36.544 38.000 0.060 0.000 1.086 335 I HN 0.403 nan 8.210 nan 0.000 0.433 336 G N 0.423 109.234 108.800 0.019 0.000 2.147 336 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.244 336 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.244 336 G C -0.029 174.867 174.900 -0.006 0.000 1.005 336 G CA 0.962 46.061 45.100 -0.001 0.000 0.713 336 G HN 1.609 nan 8.290 nan 0.000 0.515 337 E N -1.954 118.244 120.200 -0.004 0.000 2.408 337 E HA 0.709 5.059 4.350 -0.000 0.000 0.266 337 E C -0.237 176.367 176.600 0.007 0.000 1.025 337 E CA -1.244 55.154 56.400 -0.003 0.000 0.881 337 E CB 0.776 30.470 29.700 -0.010 0.000 1.660 337 E HN 0.175 nan 8.360 nan 0.000 0.458 341 G N -0.710 107.845 108.800 -0.407 0.000 2.696 341 G HA2 0.637 4.597 3.960 -0.000 0.000 0.295 341 G HA3 0.637 4.597 3.960 -0.000 0.000 0.295 341 G C -1.965 172.474 174.900 -0.768 0.000 1.398 341 G CA -0.858 43.851 45.100 -0.652 0.000 0.920 341 G HN 0.712 nan 8.290 nan 0.000 0.492 342 V N 0.378 120.084 119.914 -0.348 0.000 2.638 342 V HA 0.963 5.083 4.120 -0.000 0.000 0.306 342 V C 0.005 176.151 176.094 0.086 0.000 1.052 342 V CA 0.402 62.645 62.300 -0.095 0.000 0.885 342 V CB 1.547 33.402 31.823 0.053 0.000 0.999 342 V HN 1.540 nan 8.190 nan 0.000 0.424 343 G N 5.970 114.915 108.800 0.241 0.000 2.696 343 G HA2 0.751 4.711 3.960 -0.000 0.000 0.295 343 G HA3 0.751 4.711 3.960 -0.000 0.000 0.295 343 G C -1.380 173.625 174.900 0.175 0.000 1.398 343 G CA -0.542 44.686 45.100 0.213 0.000 0.920 343 G HN 1.328 nan 8.290 nan 0.000 0.492 344 I N -1.441 119.150 120.570 0.034 0.000 2.785 344 I HA 0.895 5.065 4.170 -0.000 0.000 0.302 344 I C -0.439 175.698 176.117 0.034 0.000 1.069 344 I CA -1.106 60.215 61.300 0.036 0.000 1.045 344 I CB 2.612 40.572 38.000 -0.067 0.000 1.236 344 I HN 0.494 nan 8.210 nan 0.000 0.429 345 S N 4.510 120.261 115.700 0.085 0.000 2.547 345 S HA 0.745 5.215 4.470 -0.000 0.000 0.281 345 S C -1.083 173.586 174.600 0.114 0.000 1.118 345 S CA -0.569 57.692 58.200 0.101 0.000 0.947 345 S CB 1.228 64.500 63.200 0.120 0.000 1.053 345 S HN 0.591 nan 8.310 nan 0.000 0.482 346 I N 3.743 124.385 120.570 0.120 0.000 2.382 346 I HA 0.391 4.561 4.170 -0.000 0.000 0.285 346 I C 0.885 177.076 176.117 0.123 0.000 1.007 346 I CA -0.797 60.577 61.300 0.124 0.000 1.142 346 I CB 1.698 39.762 38.000 0.107 0.000 1.289 346 I HN 0.806 nan 8.210 nan 0.000 0.453 347 G N 5.666 114.540 108.800 0.124 0.000 2.605 347 G HA2 0.205 4.165 3.960 -0.000 0.000 0.301 347 G HA3 0.205 4.165 3.960 -0.000 0.000 0.301 347 G C 0.652 175.636 174.900 0.141 0.000 0.881 347 G CA -0.255 44.931 45.100 0.144 0.000 1.553 347 G HN 0.579 nan 8.290 nan 0.000 0.483 348 L N 3.106 124.416 121.223 0.145 0.000 2.044 348 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 348 L C 2.905 179.883 176.870 0.180 0.000 1.075 348 L CA 2.210 57.126 54.840 0.127 0.000 0.747 348 L CB -0.633 41.476 42.059 0.084 0.000 0.903 348 L HN 0.458 nan 8.230 nan 0.000 0.435 349 T N -0.757 113.922 114.554 0.208 0.000 2.684 349 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 349 T C 2.046 176.939 174.700 0.323 0.000 1.036 349 T CA 1.842 64.072 62.100 0.217 0.000 1.148 349 T CB -0.273 68.624 68.868 0.049 0.000 0.863 349 T HN 0.254 nan 8.240 nan 0.000 0.436 350 R N 0.126 120.812 120.500 0.311 0.000 2.073 350 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 350 R C 2.362 178.766 176.300 0.174 0.000 1.134 350 R CA 1.062 57.318 56.100 0.260 0.000 0.952 350 R CB -0.571 29.765 30.300 0.059 0.000 0.850 350 R HN 0.220 nan 8.270 nan 0.000 0.433 351 L N 0.771 122.077 121.223 0.139 0.000 2.042 351 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 351 L C 1.938 178.875 176.870 0.112 0.000 1.076 351 L CA 1.688 56.590 54.840 0.104 0.000 0.749 351 L CB -0.293 41.831 42.059 0.108 0.000 0.893 351 L HN 0.273 nan 8.230 nan 0.000 0.432 352 I N -1.062 119.601 120.570 0.156 0.000 2.163 352 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 352 I C 2.755 178.975 176.117 0.173 0.000 1.081 352 I CA 1.316 62.701 61.300 0.143 0.000 1.353 352 I CB -0.864 37.227 38.000 0.151 0.000 1.054 352 I HN 0.414 nan 8.210 nan 0.000 0.407 353 S N 1.147 117.006 115.700 0.265 0.000 2.370 353 S HA -0.208 4.261 4.470 -0.000 0.000 0.226 353 S C 2.266 176.945 174.600 0.131 0.000 1.033 353 S CA 1.363 59.712 58.200 0.247 0.000 1.011 353 S CB -0.453 62.967 63.200 0.367 0.000 0.852 353 S HN 0.298 nan 8.310 nan 0.000 0.457 354 R N 0.131 120.687 120.500 0.093 0.000 2.075 354 R HA 0.066 4.406 4.340 -0.000 0.000 0.232 354 R C 2.196 178.502 176.300 0.009 0.000 1.126 354 R CA 1.205 57.324 56.100 0.032 0.000 0.963 354 R CB -0.618 29.687 30.300 0.009 0.000 0.858 354 R HN 0.478 nan 8.270 nan 0.000 0.435 355 L N 0.663 121.894 121.223 0.013 0.000 2.056 355 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 355 L C 2.498 179.358 176.870 -0.016 0.000 1.078 355 L CA 0.987 55.813 54.840 -0.022 0.000 0.749 355 L CB -0.389 41.666 42.059 -0.007 0.000 0.901 355 L HN 0.151 nan 8.230 nan 0.000 0.433 356 L N -0.255 120.979 121.223 0.018 0.000 1.994 356 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 356 L C 2.613 179.494 176.870 0.019 0.000 1.071 356 L CA 1.552 56.405 54.840 0.020 0.000 0.745 356 L CB -0.425 41.663 42.059 0.048 0.000 0.892 356 L HN 0.191 nan 8.230 nan 0.000 0.431 357 K N -0.263 120.155 120.400 0.031 0.000 2.209 357 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 357 K C 1.717 178.323 176.600 0.009 0.000 1.048 357 K CA 1.220 57.523 56.287 0.027 0.000 0.940 357 K CB -0.146 32.374 32.500 0.033 0.000 0.729 357 K HN 0.300 nan 8.250 nan 0.000 0.451 358 A N 0.157 122.970 122.820 -0.013 0.000 2.307 358 A HA 0.246 4.566 4.320 -0.000 0.000 0.218 358 A C 1.293 178.856 177.584 -0.034 0.000 1.228 358 A CA 0.542 52.562 52.037 -0.029 0.000 0.857 358 A CB -0.213 18.737 19.000 -0.084 0.000 0.897 358 A HN 0.358 nan 8.150 nan 0.000 0.495 359 G N -0.019 108.768 108.800 -0.022 0.000 2.187 359 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.261 359 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.261 359 G C 0.772 175.654 174.900 -0.030 0.000 1.000 359 G CA 0.621 45.712 45.100 -0.015 0.000 0.718 359 G HN 0.400 nan 8.290 nan 0.000 0.519 360 I N -1.262 119.265 120.570 -0.071 0.000 2.353 360 I HA 0.175 4.345 4.170 -0.000 0.000 0.248 360 I C 1.308 177.405 176.117 -0.034 0.000 1.119 360 I CA 0.687 61.938 61.300 -0.083 0.000 1.417 360 I CB -0.845 37.056 38.000 -0.165 0.000 1.078 360 I HN 0.236 nan 8.210 nan 0.000 0.421 361 L N 1.118 122.324 121.223 -0.028 0.000 2.329 361 L HA 0.379 4.719 4.340 -0.000 0.000 0.279 361 L C -0.465 176.393 176.870 -0.020 0.000 1.014 361 L CA -0.342 54.490 54.840 -0.014 0.000 0.814 361 L CB 1.110 43.164 42.059 -0.010 0.000 1.257 361 L HN 0.041 nan 8.230 nan 0.000 0.424 362 N N 1.005 119.689 118.700 -0.026 0.000 2.438 362 N HA 0.489 5.229 4.740 -0.000 0.000 0.282 362 N C -0.409 175.067 175.510 -0.056 0.000 1.037 362 N CA -0.415 52.612 53.050 -0.038 0.000 0.942 362 N CB 1.134 39.595 38.487 -0.043 0.000 1.136 362 N HN 0.722 nan 8.380 nan 0.000 0.481 363 T N -0.194 114.326 114.554 -0.057 0.000 2.734 363 T HA 0.241 4.591 4.350 -0.000 0.000 0.314 363 T C 0.209 174.855 174.700 -0.090 0.000 1.057 363 T CA -0.424 61.630 62.100 -0.077 0.000 1.047 363 T CB 0.402 69.231 68.868 -0.064 0.000 0.991 363 T HN 0.037 nan 8.240 nan 0.000 0.540 364 L N 1.234 122.395 121.223 -0.102 0.000 2.365 364 L HA 0.564 4.904 4.340 -0.000 0.000 0.267 364 L C -2.120 174.699 176.870 -0.085 0.000 1.033 364 L CA -2.506 52.266 54.840 -0.113 0.000 0.802 364 L CB 0.143 42.120 42.059 -0.136 0.000 1.267 364 L HN 0.541 nan 8.230 nan 0.000 0.457 365 P HA 0.085 nan 4.420 nan 0.000 0.268 365 P C -2.104 175.165 177.300 -0.052 0.000 1.208 365 P CA -0.870 62.191 63.100 -0.064 0.000 0.777 365 P CB -0.068 31.592 31.700 -0.067 0.000 0.875 366 P HA -0.075 nan 4.420 nan 0.000 0.234 366 P C 0.275 177.561 177.300 -0.023 0.000 1.167 366 P CA 1.316 64.400 63.100 -0.026 0.000 0.763 366 P CB 0.307 31.997 31.700 -0.018 0.000 0.835 367 T N -0.365 114.171 114.554 -0.029 0.000 2.893 367 T HA 0.497 4.847 4.350 -0.000 0.000 0.291 367 T C -2.404 172.280 174.700 -0.027 0.000 1.028 367 T CA -2.200 59.885 62.100 -0.025 0.000 0.995 367 T CB 1.963 70.816 68.868 -0.027 0.000 1.051 367 T HN -0.249 nan 8.240 nan 0.000 0.470 368 P HA 0.307 nan 4.420 nan 0.000 0.249 368 P C 0.024 177.317 177.300 -0.012 0.000 1.229 368 P CA -0.119 62.971 63.100 -0.016 0.000 0.788 368 P CB -0.114 31.581 31.700 -0.007 0.000 1.072 369 A N 0.585 123.396 122.820 -0.014 0.000 2.477 369 A HA 0.103 4.423 4.320 -0.000 0.000 0.246 369 A C 0.960 178.546 177.584 0.004 0.000 1.078 369 A CA 0.174 52.206 52.037 -0.008 0.000 0.770 369 A CB 0.121 19.110 19.000 -0.019 0.000 1.011 369 A HN 0.119 nan 8.150 nan 0.000 0.494 370 Q N 0.724 120.542 119.800 0.030 0.000 2.350 370 Q HA 0.270 4.610 4.340 -0.000 0.000 0.225 370 Q C -0.654 175.431 176.000 0.140 0.000 0.878 370 Q CA 0.371 56.221 55.803 0.079 0.000 0.935 370 Q CB 0.938 29.738 28.738 0.103 0.000 1.099 370 Q HN 0.523 nan 8.270 nan 0.000 0.527 371 V N 0.814 120.779 119.914 0.086 0.000 2.686 371 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 371 V C -0.844 175.268 176.094 0.030 0.000 1.065 371 V CA -0.958 61.398 62.300 0.093 0.000 0.894 371 V CB 2.282 34.138 31.823 0.054 0.000 1.004 371 V HN -0.200 nan 8.190 nan 0.000 0.424 372 V N 4.536 124.467 119.914 0.029 0.000 2.417 372 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 372 V C -0.082 175.992 176.094 -0.035 0.000 1.024 372 V CA -0.725 61.562 62.300 -0.021 0.000 0.861 372 V CB 1.896 33.710 31.823 -0.015 0.000 0.985 372 V HN 0.618 nan 8.190 nan 0.000 0.436 373 V N 6.265 126.129 119.914 -0.084 0.000 2.389 373 V HA 0.207 4.327 4.120 -0.000 0.000 0.264 373 V C 0.352 176.293 176.094 -0.255 0.000 1.049 373 V CA -0.351 61.865 62.300 -0.140 0.000 0.932 373 V CB 1.333 33.094 31.823 -0.102 0.000 1.011 373 V HN 0.753 nan 8.190 nan 0.000 0.475 374 V N 2.972 122.729 119.914 -0.262 0.000 2.881 374 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 374 V C 0.346 176.134 176.094 -0.509 0.000 1.070 374 V CA -0.562 61.574 62.300 -0.275 0.000 1.074 374 V CB 1.166 32.893 31.823 -0.160 0.000 1.012 374 V HN 0.756 nan 8.190 nan 0.000 0.482 378 D N 2.036 122.476 120.400 0.067 0.000 2.123 378 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 378 D C 0.742 177.033 176.300 -0.016 0.000 0.992 378 D CA 1.704 55.732 54.000 0.047 0.000 0.833 378 D CB 0.412 41.230 40.800 0.031 0.000 0.954 378 D HN 0.532 nan 8.370 nan 0.000 0.455 379 E N 0.138 120.316 120.200 -0.036 0.000 2.267 379 E HA -0.051 4.299 4.350 -0.000 0.000 0.197 379 E C 0.865 177.380 176.600 -0.142 0.000 0.998 379 E CA 0.336 56.695 56.400 -0.068 0.000 0.830 379 E CB -0.012 29.658 29.700 -0.050 0.000 0.751 379 E HN 0.328 nan 8.360 nan 0.000 0.491 383 T N -0.006 114.466 114.554 -0.138 0.000 2.720 383 T HA -0.133 4.216 4.350 -0.000 0.000 0.268 383 T C 1.551 176.283 174.700 0.054 0.000 1.037 383 T CA 1.578 63.626 62.100 -0.086 0.000 1.144 383 T CB -0.486 68.285 68.868 -0.162 0.000 0.864 383 T HN 0.127 nan 8.240 nan 0.000 0.444 384 Y N 1.222 121.549 120.300 0.044 0.000 2.200 384 Y HA 0.082 4.632 4.550 -0.000 0.000 0.290 384 Y C 2.229 178.170 175.900 0.069 0.000 1.137 384 Y CA -0.196 57.937 58.100 0.056 0.000 1.163 384 Y CB -1.107 37.398 38.460 0.075 0.000 0.988 384 Y HN 0.185 nan 8.280 nan 0.000 0.518 385 L N -0.067 121.294 121.223 0.230 0.000 2.017 385 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 385 L C 2.605 179.543 176.870 0.113 0.000 1.073 385 L CA 1.668 56.610 54.840 0.170 0.000 0.745 385 L CB -0.548 41.586 42.059 0.126 0.000 0.894 385 L HN 0.122 nan 8.230 nan 0.000 0.432 386 K N 0.223 120.672 120.400 0.083 0.000 2.009 386 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 386 K C 2.017 178.654 176.600 0.062 0.000 1.049 386 K CA 1.800 58.121 56.287 0.057 0.000 0.929 386 K CB -0.076 32.445 32.500 0.035 0.000 0.714 386 K HN 0.079 nan 8.250 nan 0.000 0.440 387 V N 1.132 121.095 119.914 0.081 0.000 2.343 387 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 387 V C 2.298 178.427 176.094 0.058 0.000 1.051 387 V CA 2.047 64.389 62.300 0.070 0.000 1.036 387 V CB -0.428 31.453 31.823 0.095 0.000 0.654 387 V HN 0.367 nan 8.190 nan 0.000 0.451 388 S N -0.492 115.252 115.700 0.074 0.000 2.365 388 S HA -0.279 4.191 4.470 -0.000 0.000 0.225 388 S C 1.987 176.613 174.600 0.043 0.000 1.039 388 S CA 1.499 59.731 58.200 0.053 0.000 1.033 388 S CB -0.378 62.863 63.200 0.069 0.000 0.887 388 S HN 0.588 nan 8.310 nan 0.000 0.447 389 Q N 0.930 120.761 119.800 0.051 0.000 2.167 389 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 389 Q C 2.230 178.245 176.000 0.026 0.000 0.970 389 Q CA 1.068 56.894 55.803 0.039 0.000 0.855 389 Q CB -0.351 28.411 28.738 0.041 0.000 0.911 389 Q HN 0.681 nan 8.270 nan 0.000 0.438 390 Q N 0.167 119.982 119.800 0.025 0.000 2.046 390 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 390 Q C 2.316 178.319 176.000 0.006 0.000 0.975 390 Q CA 0.838 56.649 55.803 0.014 0.000 0.836 390 Q CB -0.073 28.674 28.738 0.014 0.000 0.896 390 Q HN 0.323 nan 8.270 nan 0.000 0.428 391 L N 0.213 121.439 121.223 0.005 0.000 2.083 391 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 391 L C 2.490 179.358 176.870 -0.004 0.000 1.083 391 L CA 1.201 56.036 54.840 -0.007 0.000 0.752 391 L CB -0.419 41.633 42.059 -0.012 0.000 0.899 391 L HN 0.168 nan 8.230 nan 0.000 0.433 392 R N -0.202 120.302 120.500 0.006 0.000 2.081 392 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 392 R C 2.333 178.637 176.300 0.007 0.000 1.131 392 R CA 1.275 57.381 56.100 0.008 0.000 0.960 392 R CB -0.262 30.048 30.300 0.016 0.000 0.856 392 R HN 0.450 nan 8.270 nan 0.000 0.436 393 Q N -0.160 119.644 119.800 0.007 0.000 2.170 393 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 393 Q C 1.680 177.680 176.000 0.001 0.000 0.976 393 Q CA 1.481 57.288 55.803 0.005 0.000 0.858 393 Q CB 0.042 28.783 28.738 0.006 0.000 0.907 393 Q HN 0.331 nan 8.270 nan 0.000 0.433 394 A N -0.605 122.213 122.820 -0.004 0.000 2.259 394 A HA 0.301 4.621 4.320 -0.000 0.000 0.208 394 A C 1.381 178.960 177.584 -0.009 0.000 1.201 394 A CA 0.794 52.825 52.037 -0.010 0.000 0.824 394 A CB -0.306 18.683 19.000 -0.018 0.000 0.838 394 A HN 0.469 nan 8.150 nan 0.000 0.485 395 G N -1.525 107.273 108.800 -0.004 0.000 2.194 395 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 395 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 395 G C 0.145 175.044 174.900 -0.001 0.000 0.987 395 G CA 0.132 45.231 45.100 -0.002 0.000 0.635 395 G HN 0.407 nan 8.290 nan 0.000 0.520 396 L N 0.917 122.136 121.223 -0.006 0.000 2.436 396 L HA 0.413 4.753 4.340 -0.000 0.000 0.265 396 L C 0.060 176.931 176.870 0.003 0.000 1.168 396 L CA -0.894 53.943 54.840 -0.004 0.000 0.815 396 L CB 0.524 42.573 42.059 -0.017 0.000 1.109 396 L HN 0.022 nan 8.230 nan 0.000 0.462 397 N N 1.684 120.389 118.700 0.008 0.000 2.414 397 N HA 0.420 5.160 4.740 -0.000 0.000 0.256 397 N C -0.904 174.609 175.510 0.005 0.000 1.029 397 N CA -0.168 52.886 53.050 0.006 0.000 0.948 397 N CB 1.696 40.187 38.487 0.006 0.000 1.102 397 N HN 0.167 nan 8.380 nan 0.000 0.496 398 V N 2.863 122.775 119.914 -0.003 0.000 2.823 398 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 398 V C 0.058 176.131 176.094 -0.035 0.000 1.072 398 V CA -0.782 61.511 62.300 -0.012 0.000 0.937 398 V CB 2.303 34.123 31.823 -0.006 0.000 1.013 398 V HN 0.443 nan 8.190 nan 0.000 0.430 399 I N 2.012 122.544 120.570 -0.063 0.000 2.465 399 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 399 I C -0.137 175.872 176.117 -0.179 0.000 1.014 399 I CA -0.246 60.976 61.300 -0.130 0.000 1.093 399 I CB 2.461 40.380 38.000 -0.136 0.000 1.267 399 I HN 0.597 nan 8.210 nan 0.000 0.431 400 T N 4.359 118.740 114.554 -0.288 0.000 2.744 400 T HA 0.258 4.608 4.350 -0.000 0.000 0.291 400 T C -0.006 174.332 174.700 -0.604 0.000 0.957 400 T CA -0.648 61.261 62.100 -0.318 0.000 1.002 400 T CB 0.269 69.065 68.868 -0.120 0.000 0.919 400 T HN 0.314 nan 8.240 nan 0.000 0.468 401 N N 2.143 120.635 118.700 -0.348 0.000 2.452 401 N HA 0.222 4.962 4.740 -0.000 0.000 0.266 401 N C 0.316 175.752 175.510 -0.124 0.000 1.175 401 N CA -0.221 52.662 53.050 -0.277 0.000 0.945 401 N CB 0.230 38.627 38.487 -0.150 0.000 1.063 401 N HN 0.598 nan 8.380 nan 0.000 0.472 402 F N 0.312 120.265 119.950 0.006 0.000 2.505 402 F HA 0.135 4.662 4.527 -0.000 0.000 0.289 402 F C 1.077 176.889 175.800 0.020 0.000 1.101 402 F CA -0.284 57.730 58.000 0.023 0.000 1.446 402 F CB 0.346 39.359 39.000 0.022 0.000 1.123 402 F HN 0.307 nan 8.300 nan 0.000 0.564 403 E N 1.354 121.660 120.200 0.176 0.000 2.425 403 E HA 0.178 4.528 4.350 -0.000 0.000 0.258 403 E C 0.214 176.859 176.600 0.075 0.000 1.151 403 E CA 0.050 56.510 56.400 0.100 0.000 0.958 403 E CB 0.306 30.039 29.700 0.055 0.000 0.968 403 E HN 0.104 nan 8.360 nan 0.000 0.451 404 K N 2.817 123.249 120.400 0.054 0.000 2.299 404 K HA 0.421 4.741 4.320 -0.000 0.000 0.268 404 K C -0.455 176.154 176.600 0.016 0.000 1.075 404 K CA -0.383 55.927 56.287 0.038 0.000 0.936 404 K CB 0.356 32.879 32.500 0.037 0.000 1.228 404 K HN 0.439 nan 8.250 nan 0.000 0.454 405 R N 1.103 121.603 120.500 0.000 0.000 2.740 405 R HA 0.315 4.655 4.340 -0.000 0.000 0.273 405 R C -0.485 175.791 176.300 -0.040 0.000 0.998 405 R CA -0.997 55.093 56.100 -0.017 0.000 0.900 405 R CB 1.842 32.130 30.300 -0.020 0.000 1.223 405 R HN 0.734 nan 8.270 nan 0.000 0.466 406 Q N 0.836 120.606 119.800 -0.050 0.000 2.524 406 Q HA -0.009 4.331 4.340 -0.000 0.000 0.246 406 Q C 0.931 176.847 176.000 -0.140 0.000 1.063 406 Q CA -0.126 55.629 55.803 -0.080 0.000 0.945 406 Q CB 0.604 29.302 28.738 -0.067 0.000 1.292 406 Q HN 0.378 nan 8.270 nan 0.000 0.518 407 L N 1.908 123.002 121.223 -0.214 0.000 2.083 407 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 407 L C 1.881 178.436 176.870 -0.525 0.000 1.083 407 L CA 2.464 57.056 54.840 -0.414 0.000 0.752 407 L CB -0.996 40.753 42.059 -0.517 0.000 0.899 407 L HN 0.879 nan 8.230 nan 0.000 0.433 408 G N -0.629 107.983 108.800 -0.313 0.000 2.476 408 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 408 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 408 G C 1.716 176.594 174.900 -0.038 0.000 1.164 408 G CA 1.088 46.100 45.100 -0.147 0.000 0.768 408 G HN 0.437 nan 8.290 nan 0.000 0.560 409 K N -0.048 120.320 120.400 -0.053 0.000 2.103 409 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 409 K C 2.781 179.384 176.600 0.003 0.000 1.052 409 K CA 0.970 57.251 56.287 -0.011 0.000 0.945 409 K CB -0.142 32.346 32.500 -0.019 0.000 0.722 409 K HN 0.382 nan 8.250 nan 0.000 0.443 410 Q N -0.009 119.768 119.800 -0.038 0.000 2.096 410 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 410 Q C 1.955 178.031 176.000 0.127 0.000 0.982 410 Q CA 1.362 57.161 55.803 -0.007 0.000 0.850 410 Q CB -0.159 28.535 28.738 -0.073 0.000 0.901 410 Q HN 0.197 nan 8.270 nan 0.000 0.422 411 F N 1.351 121.280 119.950 -0.035 0.000 2.095 411 F HA -0.242 4.285 4.527 0.000 0.000 0.298 411 F C 2.561 178.339 175.800 -0.036 0.000 1.104 411 F CA 1.607 59.586 58.000 -0.035 0.000 1.232 411 F CB -1.032 37.951 39.000 -0.029 0.000 0.987 411 F HN 0.218 nan 8.300 nan 0.000 0.475 412 Q N 0.059 119.969 119.800 0.185 0.000 2.050 412 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 412 Q C 2.299 178.326 176.000 0.045 0.000 0.980 412 Q CA 1.846 57.700 55.803 0.085 0.000 0.840 412 Q CB -0.256 28.517 28.738 0.059 0.000 0.898 412 Q HN 0.279 nan 8.270 nan 0.000 0.424 413 A N 0.837 123.682 122.820 0.042 0.000 1.877 413 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 413 A C 2.328 179.916 177.584 0.007 0.000 1.186 413 A CA 1.770 53.817 52.037 0.016 0.000 0.620 413 A CB -1.136 17.868 19.000 0.007 0.000 0.822 413 A HN 0.589 nan 8.150 nan 0.000 0.443 414 A N -0.544 122.289 122.820 0.022 0.000 1.933 414 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 414 A C 1.875 179.442 177.584 -0.030 0.000 1.175 414 A CA 2.163 54.200 52.037 -0.001 0.000 0.628 414 A CB -0.552 18.461 19.000 0.022 0.000 0.814 414 A HN 0.495 nan 8.150 nan 0.000 0.444 415 D N -0.831 119.551 120.400 -0.030 0.000 2.162 415 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 415 D C 1.930 178.203 176.300 -0.045 0.000 0.967 415 D CA 1.203 55.167 54.000 -0.059 0.000 0.840 415 D CB -0.131 40.625 40.800 -0.073 0.000 0.972 415 D HN 0.438 nan 8.370 nan 0.000 0.482 416 K N -0.035 120.350 120.400 -0.026 0.000 2.103 416 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 416 K C 1.721 178.305 176.600 -0.027 0.000 1.048 416 K CA 1.213 57.487 56.287 -0.022 0.000 0.930 416 K CB 0.059 32.553 32.500 -0.011 0.000 0.716 416 K HN 0.187 nan 8.250 nan 0.000 0.444 417 Q N -1.130 118.653 119.800 -0.029 0.000 2.403 417 Q HA 0.085 4.425 4.340 -0.000 0.000 0.203 417 Q C 0.582 176.556 176.000 -0.044 0.000 0.932 417 Q CA 0.422 56.205 55.803 -0.032 0.000 0.945 417 Q CB 0.726 29.447 28.738 -0.029 0.000 1.045 417 Q HN 0.586 nan 8.270 nan 0.000 0.511 418 G N 1.516 110.283 108.800 -0.055 0.000 2.153 418 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 418 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 418 G C 0.100 174.951 174.900 -0.082 0.000 0.994 418 G CA -0.031 45.026 45.100 -0.072 0.000 0.698 418 G HN 0.354 nan 8.290 nan 0.000 0.521 419 I N -0.020 120.507 120.570 -0.072 0.000 2.471 419 I HA 0.222 4.391 4.170 -0.000 0.000 0.286 419 I C 1.751 177.796 176.117 -0.120 0.000 1.079 419 I CA -0.574 60.685 61.300 -0.068 0.000 1.398 419 I CB 0.972 38.949 38.000 -0.037 0.000 1.403 419 I HN 0.075 nan 8.210 nan 0.000 0.530 420 R N 4.706 125.109 120.500 -0.161 0.000 2.062 420 R HA 0.107 4.447 4.340 -0.000 0.000 0.226 420 R C -0.044 175.961 176.300 -0.491 0.000 1.125 420 R CA 1.071 56.938 56.100 -0.388 0.000 0.966 420 R CB 0.240 30.215 30.300 -0.543 0.000 0.861 420 R HN 0.414 nan 8.270 nan 0.000 0.433 421 F N -0.691 119.221 119.950 -0.063 0.000 2.480 421 F HA 0.313 4.840 4.527 -0.000 0.000 0.329 421 F C -0.221 175.554 175.800 -0.041 0.000 1.091 421 F CA -0.945 57.020 58.000 -0.058 0.000 0.972 421 F CB 1.608 40.583 39.000 -0.041 0.000 1.150 421 F HN -0.079 nan 8.300 nan 0.000 0.467 422 C N 2.786 122.185 119.300 0.165 0.000 2.351 422 C HA 0.619 5.079 4.460 -0.000 0.000 0.326 422 C C -0.122 174.953 174.990 0.142 0.000 1.272 422 C CA -1.018 58.091 59.018 0.153 0.000 1.650 422 C CB 1.067 28.956 27.740 0.249 0.000 2.257 422 C HN 0.529 nan 8.230 nan 0.000 0.505 423 V N 5.278 125.240 119.914 0.080 0.000 2.304 423 V HA 0.297 4.417 4.120 -0.000 0.000 0.269 423 V C 0.031 176.136 176.094 0.019 0.000 1.036 423 V CA 0.048 62.375 62.300 0.045 0.000 0.840 423 V CB 0.434 32.266 31.823 0.015 0.000 1.036 423 V HN 0.710 nan 8.190 nan 0.000 0.466 424 I N 6.792 127.395 120.570 0.055 0.000 2.301 424 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 424 I C -0.254 175.899 176.117 0.060 0.000 1.046 424 I CA 0.163 61.486 61.300 0.038 0.000 1.282 424 I CB 0.649 38.692 38.000 0.072 0.000 1.409 424 I HN 0.407 nan 8.210 nan 0.000 0.484 425 I N 6.061 126.686 120.570 0.092 0.000 2.448 425 I HA 0.457 4.627 4.170 -0.000 0.000 0.281 425 I C 0.649 176.907 176.117 0.235 0.000 1.027 425 I CA -0.222 61.188 61.300 0.184 0.000 1.111 425 I CB 1.529 39.696 38.000 0.278 0.000 1.236 425 I HN 0.629 nan 8.210 nan 0.000 0.452 426 G N 2.987 111.867 108.800 0.133 0.000 2.671 426 G HA2 0.575 4.535 3.960 -0.000 0.000 0.275 426 G HA3 0.575 4.535 3.960 -0.000 0.000 0.275 426 G C 0.900 175.840 174.900 0.068 0.000 1.368 426 G CA 0.079 45.243 45.100 0.107 0.000 1.044 426 G HN 0.613 nan 8.290 nan 0.000 0.543 427 A N -0.322 122.522 122.820 0.040 0.000 1.865 427 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 427 A C 1.975 179.570 177.584 0.018 0.000 1.191 427 A CA 2.392 54.440 52.037 0.018 0.000 0.623 427 A CB -0.701 18.305 19.000 0.010 0.000 0.826 427 A HN 0.532 nan 8.150 nan 0.000 0.444 428 D N -0.400 120.013 120.400 0.022 0.000 2.104 428 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 428 D C 1.930 178.244 176.300 0.023 0.000 0.994 428 D CA 1.714 55.725 54.000 0.019 0.000 0.830 428 D CB -0.419 40.392 40.800 0.019 0.000 0.959 428 D HN 0.538 nan 8.370 nan 0.000 0.452 429 E N 1.173 121.394 120.200 0.034 0.000 2.049 429 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 429 E C 2.100 178.720 176.600 0.034 0.000 1.007 429 E CA 1.399 57.822 56.400 0.039 0.000 0.809 429 E CB -0.467 29.267 29.700 0.057 0.000 0.749 429 E HN 0.254 nan 8.360 nan 0.000 0.450 430 A N 0.960 123.802 122.820 0.035 0.000 1.908 430 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 430 A C 2.387 179.975 177.584 0.007 0.000 1.181 430 A CA 2.154 54.202 52.037 0.019 0.000 0.627 430 A CB -0.991 18.009 19.000 -0.000 0.000 0.818 430 A HN 0.293 nan 8.150 nan 0.000 0.445 431 A N -0.342 122.481 122.820 0.006 0.000 1.902 431 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 431 A C 2.306 179.893 177.584 0.005 0.000 1.181 431 A CA 1.953 53.992 52.037 0.002 0.000 0.623 431 A CB -0.826 18.175 19.000 0.002 0.000 0.818 431 A HN 1.165 nan 8.150 nan 0.000 0.443 432 A N -1.559 121.266 122.820 0.009 0.000 2.238 432 A HA 0.231 4.551 4.320 -0.000 0.000 0.208 432 A C 0.781 178.371 177.584 0.010 0.000 1.177 432 A CA 0.678 52.721 52.037 0.010 0.000 0.804 432 A CB -0.360 18.647 19.000 0.012 0.000 0.823 432 A HN 0.542 nan 8.150 nan 0.000 0.482 433 Q N -0.945 118.861 119.800 0.011 0.000 2.468 433 Q HA -0.224 4.116 4.340 -0.000 0.000 0.289 433 Q C -0.107 175.903 176.000 0.016 0.000 1.299 433 Q CA 1.592 57.402 55.803 0.012 0.000 0.838 433 Q CB -2.033 26.709 28.738 0.007 0.000 1.195 433 Q HN 0.993 nan 8.270 nan 0.000 0.456 434 K N -1.376 119.037 120.400 0.022 0.000 2.263 434 K HA 0.810 5.130 4.320 -0.000 0.000 0.249 434 K C -0.335 176.285 176.600 0.034 0.000 1.076 434 K CA -0.285 56.016 56.287 0.023 0.000 0.884 434 K CB 2.028 34.540 32.500 0.019 0.000 1.394 434 K HN 0.117 nan 8.250 nan 0.000 0.476 435 S N -0.855 114.864 115.700 0.032 0.000 2.596 435 S HA 0.381 4.851 4.470 -0.000 0.000 0.270 435 S C -1.367 173.256 174.600 0.039 0.000 1.155 435 S CA -0.877 57.349 58.200 0.043 0.000 0.827 435 S CB 1.517 64.741 63.200 0.039 0.000 1.130 435 S HN 0.621 nan 8.310 nan 0.000 0.467 436 S N 0.830 116.560 115.700 0.051 0.000 2.456 436 S HA 0.633 5.103 4.470 -0.000 0.000 0.316 436 S C -1.093 173.548 174.600 0.069 0.000 1.089 436 S CA -0.652 57.583 58.200 0.057 0.000 1.101 436 S CB 0.408 63.649 63.200 0.067 0.000 0.995 436 S HN 0.817 nan 8.310 nan 0.000 0.468 437 L N 5.089 126.350 121.223 0.063 0.000 2.265 437 L HA 0.682 5.022 4.340 -0.000 0.000 0.289 437 L C -0.498 176.442 176.870 0.117 0.000 1.033 437 L CA -0.226 54.664 54.840 0.082 0.000 0.814 437 L CB 0.987 43.067 42.059 0.035 0.000 1.203 437 L HN 0.637 nan 8.230 nan 0.000 0.423 438 K N 3.477 123.958 120.400 0.134 0.000 2.235 438 K HA 0.333 4.653 4.320 -0.000 0.000 0.266 438 K C -0.938 175.682 176.600 0.032 0.000 0.980 438 K CA -0.302 56.014 56.287 0.048 0.000 0.849 438 K CB 0.900 33.380 32.500 -0.034 0.000 1.098 438 K HN 0.520 nan 8.250 nan 0.000 0.445 439 D N 5.569 125.950 120.400 -0.032 0.000 2.428 439 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 439 D C 0.660 176.787 176.300 -0.287 0.000 1.123 439 D CA -0.143 53.733 54.000 -0.207 0.000 0.869 439 D CB 0.660 41.390 40.800 -0.117 0.000 1.032 439 D HN 0.684 nan 8.370 nan 0.000 0.506 440 L N 2.701 123.709 121.223 -0.358 0.000 2.353 440 L HA -0.155 4.185 4.340 -0.000 0.000 0.220 440 L C 2.193 178.908 176.870 -0.258 0.000 1.133 440 L CA 0.923 55.563 54.840 -0.332 0.000 0.798 440 L CB 0.032 41.902 42.059 -0.316 0.000 0.922 440 L HN 0.419 nan 8.230 nan 0.000 0.445 441 Q N -1.112 118.528 119.800 -0.266 0.000 2.200 441 Q HA -0.078 4.262 4.340 -0.000 0.000 0.197 441 Q C 2.472 178.381 176.000 -0.153 0.000 0.953 441 Q CA 1.411 57.094 55.803 -0.200 0.000 0.851 441 Q CB 0.100 28.711 28.738 -0.211 0.000 0.938 441 Q HN 0.533 nan 8.270 nan 0.000 0.488 442 S N -1.047 114.562 115.700 -0.152 0.000 2.406 442 S HA 0.109 4.579 4.470 -0.000 0.000 0.224 442 S C 1.611 176.157 174.600 -0.091 0.000 1.030 442 S CA 0.890 59.030 58.200 -0.100 0.000 0.958 442 S CB 0.347 63.502 63.200 -0.075 0.000 0.811 442 S HN 0.528 nan 8.310 nan 0.000 0.489 443 G N 0.828 109.559 108.800 -0.116 0.000 2.213 443 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.226 443 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.226 443 G C -0.130 174.727 174.900 -0.072 0.000 0.992 443 G CA 0.154 45.191 45.100 -0.104 0.000 0.632 443 G HN 0.701 nan 8.290 nan 0.000 0.511 444 E N 0.679 120.848 120.200 -0.051 0.000 2.413 444 E HA 0.389 4.739 4.350 -0.000 0.000 0.263 444 E C 0.052 176.652 176.600 0.000 0.000 1.015 444 E CA 0.280 56.671 56.400 -0.014 0.000 0.916 444 E CB 0.314 30.019 29.700 0.008 0.000 0.947 444 E HN 0.444 nan 8.360 nan 0.000 0.440 445 Q N 3.036 122.846 119.800 0.017 0.000 2.305 445 Q HA 0.529 4.869 4.340 -0.000 0.000 0.271 445 Q C -2.055 173.968 176.000 0.039 0.000 1.046 445 Q CA -0.709 55.115 55.803 0.035 0.000 0.798 445 Q CB 2.174 30.935 28.738 0.039 0.000 1.286 445 Q HN 0.393 nan 8.270 nan 0.000 0.435 446 V N 2.907 122.849 119.914 0.046 0.000 3.012 446 V HA 0.380 4.500 4.120 -0.000 0.000 0.307 446 V C -1.391 174.722 176.094 0.032 0.000 1.166 446 V CA -0.605 61.715 62.300 0.034 0.000 0.974 446 V CB 2.285 34.126 31.823 0.030 0.000 1.040 446 V HN 0.911 nan 8.190 nan 0.000 0.428 447 E N 4.325 124.539 120.200 0.025 0.000 2.259 447 E HA 0.647 4.997 4.350 -0.000 0.000 0.281 447 E C -1.681 174.927 176.600 0.012 0.000 1.027 447 E CA -0.327 56.086 56.400 0.022 0.000 0.838 447 E CB 1.671 31.384 29.700 0.021 0.000 1.066 447 E HN 0.481 nan 8.360 nan 0.000 0.401 448 V N 3.047 122.966 119.914 0.009 0.000 2.686 448 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 448 V C -0.064 176.031 176.094 0.002 0.000 1.065 448 V CA -0.844 61.455 62.300 -0.002 0.000 0.894 448 V CB 1.533 33.346 31.823 -0.017 0.000 1.004 448 V HN 0.946 nan 8.190 nan 0.000 0.424 449 A N 3.722 126.541 122.820 -0.001 0.000 2.531 449 A HA 0.359 4.679 4.320 -0.000 0.000 0.236 449 A C 1.234 178.817 177.584 -0.001 0.000 1.062 449 A CA 0.042 52.080 52.037 0.001 0.000 0.760 449 A CB 0.015 19.014 19.000 -0.001 0.000 0.995 449 A HN 0.961 nan 8.150 nan 0.000 0.501 450 L N 2.006 123.232 121.223 0.005 0.000 2.079 450 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 450 L C 2.913 179.782 176.870 -0.003 0.000 1.081 450 L CA 1.681 56.524 54.840 0.005 0.000 0.752 450 L CB -0.610 41.458 42.059 0.015 0.000 0.896 450 L HN 0.880 nan 8.230 nan 0.000 0.433 451 A N -0.343 122.475 122.820 -0.003 0.000 1.972 451 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 451 A C 1.750 179.326 177.584 -0.013 0.000 1.169 451 A CA 1.981 54.014 52.037 -0.006 0.000 0.635 451 A CB -0.313 18.685 19.000 -0.004 0.000 0.810 451 A HN 0.411 nan 8.150 nan 0.000 0.446 452 D N -1.116 119.274 120.400 -0.016 0.000 2.367 452 D HA 0.056 4.696 4.640 -0.000 0.000 0.207 452 D C 1.634 177.911 176.300 -0.039 0.000 1.034 452 D CA 0.025 54.010 54.000 -0.025 0.000 0.861 452 D CB -0.041 40.746 40.800 -0.021 0.000 0.943 452 D HN 0.305 nan 8.370 nan 0.000 0.515 453 L N 2.042 123.242 121.223 -0.038 0.000 1.978 453 L HA -0.216 4.124 4.340 -0.000 0.000 0.218 453 L C 2.220 179.037 176.870 -0.088 0.000 1.075 453 L CA 2.083 56.888 54.840 -0.059 0.000 0.767 453 L CB -0.954 41.080 42.059 -0.041 0.000 0.890 453 L HN 0.012 nan 8.230 nan 0.000 0.434 454 A N -1.002 121.777 122.820 -0.068 0.000 1.917 454 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 454 A C 2.106 179.640 177.584 -0.084 0.000 1.182 454 A CA 1.942 53.935 52.037 -0.074 0.000 0.633 454 A CB -0.622 18.351 19.000 -0.045 0.000 0.819 454 A HN 0.628 nan 8.150 nan 0.000 0.448 455 E N -0.405 119.755 120.200 -0.066 0.000 2.152 455 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 455 E C 1.902 178.455 176.600 -0.078 0.000 0.983 455 E CA 0.712 57.076 56.400 -0.059 0.000 0.818 455 E CB -0.259 29.417 29.700 -0.039 0.000 0.758 455 E HN 0.569 nan 8.360 nan 0.000 0.467 456 E N 1.078 121.221 120.200 -0.094 0.000 2.017 456 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 456 E C 2.343 178.826 176.600 -0.195 0.000 0.997 456 E CA 0.569 56.901 56.400 -0.114 0.000 0.804 456 E CB -0.391 29.247 29.700 -0.104 0.000 0.757 456 E HN 0.280 nan 8.360 nan 0.000 0.448 457 I N 1.112 121.495 120.570 -0.311 0.000 2.151 457 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 457 I C 2.487 178.417 176.117 -0.312 0.000 1.080 457 I CA 1.411 62.374 61.300 -0.561 0.000 1.339 457 I CB -0.297 37.346 38.000 -0.594 0.000 1.039 457 I HN 0.057 nan 8.210 nan 0.000 0.409 458 K N 0.765 121.063 120.400 -0.169 0.000 2.063 458 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 458 K C 2.169 178.743 176.600 -0.043 0.000 1.048 458 K CA 1.786 58.025 56.287 -0.080 0.000 0.928 458 K CB -0.203 32.263 32.500 -0.056 0.000 0.713 458 K HN 0.460 nan 8.250 nan 0.000 0.442 459 R N 0.450 120.921 120.500 -0.049 0.000 2.235 459 R HA -0.017 4.323 4.340 -0.000 0.000 0.213 459 R C 1.772 178.076 176.300 0.007 0.000 1.059 459 R CA 0.889 56.978 56.100 -0.019 0.000 0.997 459 R CB -0.155 30.132 30.300 -0.021 0.000 0.884 459 R HN 0.030 nan 8.270 nan 0.000 0.462 460 R N 0.428 120.935 120.500 0.013 0.000 2.240 460 R HA 0.148 4.488 4.340 -0.000 0.000 0.203 460 R C 1.873 178.277 176.300 0.174 0.000 1.011 460 R CA 0.648 56.818 56.100 0.117 0.000 1.007 460 R CB -0.033 30.399 30.300 0.220 0.000 0.911 460 R HN 0.260 nan 8.270 nan 0.000 0.468 461 L N 0.148 121.446 121.223 0.126 0.000 2.168 461 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 461 L C 1.790 178.692 176.870 0.054 0.000 1.078 461 L CA 0.793 55.701 54.840 0.114 0.000 0.780 461 L CB -0.782 41.338 42.059 0.101 0.000 0.939 461 L HN 0.282 nan 8.230 nan 0.000 0.451 462 T N 0.000 114.574 114.554 0.033 0.000 3.816 462 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 462 T CA 0.000 62.111 62.100 0.019 0.000 1.349 462 T CB 0.000 68.873 68.868 0.009 0.000 0.612 462 T HN 0.000 nan 8.240 nan 0.000 0.658