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 3fhr_1_A DATA FIRST_RESID 33 DATA SEQUENCE EPKKYAVTDD YQLSKQVLGL GVNGKVLECF HRRTGQKCAL KLLYDSPKAR DATA SEQUENCE QEVDHHWQAS GGPHIVCILD VYENMHHGKR CLLIIMECME GGELFSRIQE DATA SEQUENCE RXDQAFTERE AAEIMRDIGT AIQFLHSHNI AHRDVKPENL LYTSKEKDAV DATA SEQUENCE LKLTDFGFAK ETXXXXXXXX XXXXXXXXXX XXXXEKYDKS CDMWSLGVIM DATA SEQUENCE YILLCGFPPF XXXXXXXXXX XXXXXXXXXX XGFPNPEWSE VSEDAKQLIR DATA SEQUENCE LLLKTDPTER LTITQFMNHP WINQSMVVPQ TPLHTARVLQ EDKDHWDEVK DATA SEQUENCE EEMTSALATM RVDYDQV 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.549 176.600 -0.084 0.000 1.382 33 E CA 0.000 56.275 56.400 -0.208 0.000 0.976 33 E CB 0.000 29.424 29.700 -0.460 0.000 0.812 34 P HA 0.306 nan 4.420 nan 0.000 0.286 34 P C -1.464 175.738 177.300 -0.164 0.000 1.269 34 P CA -0.155 62.855 63.100 -0.151 0.000 0.787 34 P CB 0.608 32.218 31.700 -0.151 0.000 0.920 35 K N 2.432 122.643 120.400 -0.315 0.000 2.368 35 K HA 0.128 4.551 4.320 0.172 0.000 0.282 35 K C 1.138 177.595 176.600 -0.238 0.000 1.035 35 K CA -0.333 55.729 56.287 -0.375 0.000 0.973 35 K CB 0.802 32.769 32.500 -0.889 0.000 0.957 35 K HN 0.266 nan 8.250 nan 0.000 0.474 36 K N 2.039 122.393 120.400 -0.078 0.000 2.361 36 K HA 0.020 4.443 4.320 0.172 0.000 0.194 36 K C 0.468 177.118 176.600 0.084 0.000 1.032 36 K CA 0.352 56.649 56.287 0.015 0.000 1.048 36 K CB 0.109 32.640 32.500 0.052 0.000 0.842 36 K HN 0.568 nan 8.250 nan 0.000 0.526 37 Y N 0.538 120.915 120.300 0.128 0.000 2.299 37 Y HA 0.498 5.152 4.550 0.172 0.000 0.335 37 Y C 0.421 176.421 175.900 0.167 0.000 1.287 37 Y CA -1.718 56.459 58.100 0.128 0.000 1.424 37 Y CB 0.228 38.753 38.460 0.109 0.000 1.326 37 Y HN -0.059 nan 8.280 nan 0.000 0.567 38 A N 1.897 124.863 122.820 0.243 0.000 2.548 38 A HA 0.235 4.658 4.320 0.172 0.000 0.247 38 A C 1.238 178.793 177.584 -0.049 0.000 1.067 38 A CA -0.009 52.079 52.037 0.086 0.000 0.757 38 A CB -0.560 18.499 19.000 0.099 0.000 0.996 38 A HN 1.106 nan 8.150 nan 0.000 0.504 39 V N 2.425 122.142 119.914 -0.328 0.000 2.380 39 V HA -0.283 3.940 4.120 0.172 0.000 0.251 39 V C 2.349 178.281 176.094 -0.270 0.000 1.063 39 V CA 2.612 64.466 62.300 -0.743 0.000 1.055 39 V CB -2.251 29.172 31.823 -0.667 0.000 0.657 39 V HN 1.001 nan 8.190 nan 0.000 0.455 40 T N -2.023 112.459 114.554 -0.121 0.000 2.977 40 T HA -0.175 4.278 4.350 0.172 0.000 0.271 40 T C 1.361 176.059 174.700 -0.004 0.000 1.105 40 T CA 1.395 63.474 62.100 -0.036 0.000 1.116 40 T CB -0.597 68.262 68.868 -0.016 0.000 0.878 40 T HN 0.455 nan 8.240 nan 0.000 0.509 41 D N 1.555 121.984 120.400 0.047 0.000 2.218 41 D HA -0.043 4.700 4.640 0.172 0.000 0.204 41 D C 1.588 177.890 176.300 0.003 0.000 0.976 41 D CA 0.990 55.034 54.000 0.074 0.000 0.853 41 D CB -0.141 40.789 40.800 0.216 0.000 0.939 41 D HN 0.407 nan 8.370 nan 0.000 0.481 42 D N -2.016 118.363 120.400 -0.034 0.000 2.455 42 D HA 0.053 4.796 4.640 0.172 0.000 0.228 42 D C -0.302 175.568 176.300 -0.718 0.000 1.070 42 D CA 0.201 54.010 54.000 -0.318 0.000 0.881 42 D CB 0.679 41.402 40.800 -0.128 0.000 1.087 42 D HN 0.188 nan 8.370 nan 0.000 0.498 43 Y N 0.848 121.040 120.300 -0.181 0.000 2.425 43 Y HA 0.344 4.997 4.550 0.172 0.000 0.344 43 Y C 0.079 175.944 175.900 -0.059 0.000 0.969 43 Y CA -0.978 57.048 58.100 -0.123 0.000 1.052 43 Y CB 1.818 40.194 38.460 -0.139 0.000 1.215 43 Y HN -0.356 nan 8.280 nan 0.000 0.451 44 Q N 3.920 123.816 119.800 0.159 0.000 2.274 44 Q HA 0.498 4.941 4.340 0.172 0.000 0.256 44 Q C -1.345 174.773 176.000 0.196 0.000 0.927 44 Q CA -0.395 55.498 55.803 0.149 0.000 0.939 44 Q CB 0.740 29.566 28.738 0.146 0.000 1.201 44 Q HN 0.690 nan 8.270 nan 0.000 0.426 45 L N 1.803 123.093 121.223 0.112 0.000 2.399 45 L HA 0.562 5.005 4.340 0.172 0.000 0.265 45 L C 0.178 177.110 176.870 0.103 0.000 1.089 45 L CA -0.605 54.279 54.840 0.074 0.000 0.802 45 L CB 1.597 43.657 42.059 0.001 0.000 1.180 45 L HN 0.617 nan 8.230 nan 0.000 0.454 46 S N -0.183 115.563 115.700 0.077 0.000 2.634 46 S HA 0.406 4.979 4.470 0.172 0.000 0.296 46 S C 0.039 174.670 174.600 0.051 0.000 1.104 46 S CA -0.765 57.492 58.200 0.094 0.000 0.920 46 S CB 2.104 65.386 63.200 0.137 0.000 1.111 46 S HN 0.646 nan 8.310 nan 0.000 0.493 47 K N 0.605 121.040 120.400 0.058 0.000 2.358 47 K HA 0.175 4.598 4.320 0.172 0.000 0.197 47 K C 0.312 176.938 176.600 0.042 0.000 1.025 47 K CA -0.118 56.198 56.287 0.048 0.000 1.104 47 K CB 0.209 32.742 32.500 0.055 0.000 0.855 47 K HN 0.576 nan 8.250 nan 0.000 0.531 48 Q N 2.199 122.026 119.800 0.044 0.000 2.262 48 Q HA 0.054 4.497 4.340 0.172 0.000 0.272 48 Q C -0.778 175.234 176.000 0.020 0.000 1.076 48 Q CA 0.081 55.907 55.803 0.037 0.000 0.905 48 Q CB 0.708 29.473 28.738 0.045 0.000 1.182 48 Q HN -0.094 nan 8.270 nan 0.000 0.390 49 V N 7.071 127.000 119.914 0.025 0.000 2.455 49 V HA 0.016 4.239 4.120 0.172 0.000 0.273 49 V C 1.131 177.239 176.094 0.022 0.000 1.045 49 V CA 0.180 62.493 62.300 0.022 0.000 0.976 49 V CB 1.004 32.847 31.823 0.032 0.000 0.993 49 V HN 0.810 nan 8.190 nan 0.000 0.475 50 L N 4.251 125.482 121.223 0.012 0.000 2.554 50 L HA 0.526 4.969 4.340 0.172 0.000 0.225 50 L C 1.009 177.899 176.870 0.033 0.000 1.104 50 L CA 0.609 55.459 54.840 0.017 0.000 0.866 50 L CB 0.114 42.172 42.059 -0.002 0.000 1.047 50 L HN 0.824 nan 8.230 nan 0.000 0.468 51 G N -0.104 108.717 108.800 0.034 0.000 2.356 51 G HA2 0.512 4.575 3.960 0.172 0.000 0.294 51 G HA3 0.512 4.575 3.960 0.172 0.000 0.294 51 G C -2.072 172.855 174.900 0.044 0.000 1.423 51 G CA -0.627 44.501 45.100 0.047 0.000 0.806 51 G HN -0.126 nan 8.290 nan 0.000 0.527 52 L N 0.745 122.000 121.223 0.053 0.000 2.446 52 L HA 0.677 5.120 4.340 0.172 0.000 0.268 52 L C 0.526 177.430 176.870 0.057 0.000 0.975 52 L CA -0.433 54.438 54.840 0.052 0.000 0.848 52 L CB 2.168 44.261 42.059 0.056 0.000 1.225 52 L HN 0.896 nan 8.230 nan 0.000 0.410 53 G N 0.767 109.594 108.800 0.045 0.000 2.432 53 G HA2 0.431 4.493 3.960 0.172 0.000 0.331 53 G HA3 0.431 4.493 3.960 0.172 0.000 0.331 53 G C 0.754 175.663 174.900 0.015 0.000 1.170 53 G CA -0.396 44.727 45.100 0.040 0.000 0.943 53 G HN 0.350 nan 8.290 nan 0.000 0.483 54 V N 1.283 121.191 119.914 -0.009 0.000 2.277 54 V HA -0.263 3.960 4.120 0.172 0.000 0.255 54 V C 1.996 178.055 176.094 -0.059 0.000 1.074 54 V CA 2.724 64.995 62.300 -0.049 0.000 1.058 54 V CB -0.241 31.424 31.823 -0.264 0.000 0.656 54 V HN 0.695 nan 8.190 nan 0.000 0.449 55 N N 0.250 118.896 118.700 -0.090 0.000 2.412 55 N HA 0.236 5.079 4.740 0.172 0.000 0.184 55 N C 0.449 175.964 175.510 0.008 0.000 1.101 55 N CA 1.030 54.056 53.050 -0.042 0.000 0.881 55 N CB 0.814 39.264 38.487 -0.061 0.000 0.969 55 N HN 0.745 nan 8.380 nan 0.000 0.459 56 G N -0.316 108.490 108.800 0.009 0.000 2.316 56 G HA2 0.182 4.245 3.960 0.172 0.000 0.296 56 G HA3 0.182 4.245 3.960 0.172 0.000 0.296 56 G C -1.566 173.342 174.900 0.013 0.000 1.399 56 G CA -0.833 44.278 45.100 0.018 0.000 0.833 56 G HN -0.074 nan 8.290 nan 0.000 0.565 57 K N -0.635 119.770 120.400 0.009 0.000 2.118 57 K HA 0.629 5.052 4.320 0.172 0.000 0.264 57 K C -0.447 176.142 176.600 -0.018 0.000 1.000 57 K CA -0.612 55.680 56.287 0.009 0.000 0.929 57 K CB 2.071 34.583 32.500 0.021 0.000 1.021 57 K HN 0.249 nan 8.250 nan 0.000 0.463 58 V N 4.110 124.018 119.914 -0.009 0.000 2.384 58 V HA 0.372 4.595 4.120 0.172 0.000 0.287 58 V C -0.441 175.635 176.094 -0.031 0.000 1.020 58 V CA -0.836 61.449 62.300 -0.025 0.000 0.850 58 V CB 0.900 32.721 31.823 -0.004 0.000 0.987 58 V HN 0.554 nan 8.190 nan 0.000 0.436 59 L N 3.131 124.318 121.223 -0.061 0.000 2.342 59 L HA 0.587 5.029 4.340 0.172 0.000 0.271 59 L C 0.268 177.084 176.870 -0.090 0.000 1.008 59 L CA -0.586 54.217 54.840 -0.060 0.000 0.818 59 L CB 2.209 44.227 42.059 -0.068 0.000 1.296 59 L HN 0.635 nan 8.230 nan 0.000 0.427 60 E N 1.279 121.427 120.200 -0.086 0.000 2.398 60 E HA 0.328 4.781 4.350 0.172 0.000 0.263 60 E C -0.960 175.522 176.600 -0.196 0.000 1.046 60 E CA -0.364 55.939 56.400 -0.162 0.000 0.908 60 E CB 1.029 30.648 29.700 -0.136 0.000 0.963 60 E HN 0.715 nan 8.360 nan 0.000 0.431 61 C N 1.380 120.475 119.300 -0.341 0.000 3.320 61 C HA 0.732 5.295 4.460 0.172 0.000 0.335 61 C C -1.501 173.226 174.990 -0.439 0.000 1.430 61 C CA -1.126 57.758 59.018 -0.224 0.000 1.271 61 C CB 0.298 27.983 27.740 -0.090 0.000 1.609 61 C HN 0.639 nan 8.230 nan 0.000 0.457 62 F N -0.051 120.010 119.950 0.185 0.000 2.547 62 F HA 0.506 5.136 4.527 0.172 0.000 0.316 62 F C 0.176 176.100 175.800 0.206 0.000 1.121 62 F CA -0.309 57.803 58.000 0.187 0.000 0.911 62 F CB 1.126 40.182 39.000 0.093 0.000 1.179 62 F HN 0.944 nan 8.300 nan 0.000 0.443 63 H N 2.975 122.176 119.070 0.219 0.000 2.929 63 H HA 0.212 4.871 4.556 0.171 0.000 0.317 63 H C 1.280 176.557 175.328 -0.086 0.000 1.031 63 H CA 0.243 56.179 56.048 -0.186 0.000 1.466 63 H CB 0.884 30.555 29.762 -0.151 0.000 1.482 63 H HN 0.619 nan 8.280 nan 0.000 0.561 64 R N 3.135 123.418 120.500 -0.362 0.000 2.096 64 R HA -0.101 4.342 4.340 0.172 0.000 0.235 64 R C 1.560 177.854 176.300 -0.010 0.000 1.127 64 R CA 1.573 57.586 56.100 -0.145 0.000 0.968 64 R CB 0.149 30.320 30.300 -0.215 0.000 0.861 64 R HN 0.675 nan 8.270 nan 0.000 0.440 65 R N -1.835 118.728 120.500 0.104 0.000 2.307 65 R HA 0.091 4.534 4.340 0.172 0.000 0.200 65 R C 1.627 178.015 176.300 0.147 0.000 0.893 65 R CA 0.456 56.631 56.100 0.125 0.000 1.042 65 R CB 0.472 30.832 30.300 0.101 0.000 1.059 65 R HN 0.001 nan 8.270 nan 0.000 0.530 66 T N -1.316 113.388 114.554 0.249 0.000 3.040 66 T HA 0.127 4.580 4.350 0.172 0.000 0.252 66 T C 1.317 176.070 174.700 0.088 0.000 1.064 66 T CA 1.135 63.270 62.100 0.058 0.000 1.110 66 T CB 0.240 68.999 68.868 -0.182 0.000 0.921 66 T HN 0.489 nan 8.240 nan 0.000 0.480 67 G N 1.350 110.244 108.800 0.157 0.000 2.234 67 G HA2 -0.288 3.775 3.960 0.172 0.000 0.260 67 G HA3 -0.288 3.775 3.960 0.172 0.000 0.260 67 G C 0.141 175.199 174.900 0.264 0.000 0.987 67 G CA 0.510 45.709 45.100 0.165 0.000 0.625 67 G HN 0.679 nan 8.290 nan 0.000 0.532 68 Q N 1.052 120.976 119.800 0.205 0.000 2.269 68 Q HA 0.196 4.639 4.340 0.172 0.000 0.300 68 Q C 0.616 176.748 176.000 0.220 0.000 1.070 68 Q CA 0.237 56.146 55.803 0.177 0.000 0.957 68 Q CB 0.272 29.064 28.738 0.090 0.000 1.131 68 Q HN 0.459 nan 8.270 nan 0.000 0.377 69 K N 3.231 123.716 120.400 0.142 0.000 2.412 69 K HA 0.133 4.556 4.320 0.172 0.000 0.281 69 K C -1.172 175.357 176.600 -0.117 0.000 1.027 69 K CA -0.268 55.916 56.287 -0.172 0.000 0.989 69 K CB 0.325 32.735 32.500 -0.150 0.000 0.935 69 K HN 0.690 nan 8.250 nan 0.000 0.475 70 C N 1.962 121.147 119.300 -0.191 0.000 3.259 70 C HA 0.795 5.358 4.460 0.172 0.000 0.328 70 C C -0.689 174.196 174.990 -0.175 0.000 1.425 70 C CA -0.982 57.970 59.018 -0.110 0.000 1.465 70 C CB 1.571 29.296 27.740 -0.025 0.000 1.890 70 C HN 0.885 nan 8.230 nan 0.000 0.450 71 A N 0.565 123.298 122.820 -0.146 0.000 2.365 71 A HA 0.828 5.251 4.320 0.172 0.000 0.318 71 A C -1.362 176.121 177.584 -0.169 0.000 1.091 71 A CA -0.328 51.626 52.037 -0.138 0.000 0.763 71 A CB 0.931 19.882 19.000 -0.081 0.000 1.248 71 A HN 0.936 nan 8.150 nan 0.000 0.442 72 L N 1.855 122.978 121.223 -0.168 0.000 2.325 72 L HA 0.574 5.017 4.340 0.172 0.000 0.281 72 L C -0.199 176.588 176.870 -0.139 0.000 1.004 72 L CA -0.441 54.284 54.840 -0.191 0.000 0.823 72 L CB 1.188 43.113 42.059 -0.223 0.000 1.236 72 L HN 0.726 nan 8.230 nan 0.000 0.415 73 K N 5.193 125.519 120.400 -0.124 0.000 2.263 73 K HA 0.359 4.782 4.320 0.172 0.000 0.272 73 K C -1.094 175.427 176.600 -0.132 0.000 1.033 73 K CA -0.762 55.468 56.287 -0.094 0.000 0.884 73 K CB 1.268 33.742 32.500 -0.044 0.000 1.107 73 K HN 0.585 nan 8.250 nan 0.000 0.460 74 L N 6.832 127.957 121.223 -0.162 0.000 2.268 74 L HA 0.323 4.766 4.340 0.172 0.000 0.289 74 L C -1.416 175.315 176.870 -0.232 0.000 1.064 74 L CA -0.068 54.619 54.840 -0.255 0.000 0.824 74 L CB 0.355 42.215 42.059 -0.331 0.000 1.202 74 L HN 0.556 nan 8.230 nan 0.000 0.433 75 L N 5.984 127.081 121.223 -0.211 0.000 2.272 75 L HA 0.354 4.797 4.340 0.172 0.000 0.289 75 L C -0.715 176.034 176.870 -0.201 0.000 1.032 75 L CA -0.773 53.982 54.840 -0.142 0.000 0.810 75 L CB 0.633 42.654 42.059 -0.063 0.000 1.205 75 L HN 0.461 nan 8.230 nan 0.000 0.422 76 Y N 1.424 121.724 120.300 0.001 0.000 2.544 76 Y HA -0.030 4.622 4.550 0.171 0.000 0.330 76 Y C 0.826 176.728 175.900 0.003 0.000 1.136 76 Y CA -0.040 58.068 58.100 0.014 0.000 1.417 76 Y CB 0.127 38.605 38.460 0.029 0.000 1.229 76 Y HN 0.509 nan 8.280 nan 0.000 0.532 77 D N 2.163 122.645 120.400 0.136 0.000 2.525 77 D HA 0.217 4.960 4.640 0.172 0.000 0.235 77 D C -0.501 175.840 176.300 0.069 0.000 1.137 77 D CA 0.685 54.726 54.000 0.069 0.000 0.868 77 D CB 0.440 41.271 40.800 0.053 0.000 1.180 77 D HN 0.582 nan 8.370 nan 0.000 0.465 78 S N 2.123 117.844 115.700 0.035 0.000 2.611 78 S HA 0.406 4.979 4.470 0.172 0.000 0.270 78 S C -2.535 172.069 174.600 0.005 0.000 1.131 78 S CA -0.883 57.333 58.200 0.026 0.000 0.826 78 S CB 1.803 65.024 63.200 0.035 0.000 1.095 78 S HN 0.246 nan 8.310 nan 0.000 0.461 79 P HA 0.019 nan 4.420 nan 0.000 0.221 79 P C 1.110 178.403 177.300 -0.012 0.000 1.150 79 P CA 0.912 64.007 63.100 -0.009 0.000 0.800 79 P CB 0.038 31.737 31.700 -0.002 0.000 0.787 80 K N 0.153 120.553 120.400 -0.001 0.000 2.032 80 K HA -0.098 4.325 4.320 0.172 0.000 0.209 80 K C 2.275 178.863 176.600 -0.020 0.000 1.048 80 K CA 1.626 57.910 56.287 -0.006 0.000 0.927 80 K CB -0.648 31.846 32.500 -0.012 0.000 0.712 80 K HN 0.023 nan 8.250 nan 0.000 0.441 81 A N 1.684 124.495 122.820 -0.015 0.000 1.908 81 A HA -0.183 4.240 4.320 0.172 0.000 0.218 81 A C 2.061 179.627 177.584 -0.030 0.000 1.181 81 A CA 1.328 53.355 52.037 -0.016 0.000 0.627 81 A CB -0.349 18.650 19.000 -0.003 0.000 0.818 81 A HN 0.173 nan 8.150 nan 0.000 0.445 82 R N -0.559 119.915 120.500 -0.043 0.000 2.115 82 R HA -0.098 4.345 4.340 0.172 0.000 0.230 82 R C 2.248 178.473 176.300 -0.124 0.000 1.111 82 R CA 1.558 57.613 56.100 -0.075 0.000 0.976 82 R CB -0.519 29.738 30.300 -0.072 0.000 0.870 82 R HN 0.753 nan 8.270 nan 0.000 0.445 83 Q N 0.245 119.969 119.800 -0.126 0.000 2.046 83 Q HA -0.168 4.275 4.340 0.172 0.000 0.200 83 Q C 2.041 177.894 176.000 -0.244 0.000 0.975 83 Q CA 1.604 57.253 55.803 -0.258 0.000 0.836 83 Q CB -0.072 28.609 28.738 -0.096 0.000 0.896 83 Q HN 0.388 nan 8.270 nan 0.000 0.428 84 E N 0.159 120.350 120.200 -0.015 0.000 2.049 84 E HA -0.237 4.216 4.350 0.172 0.000 0.198 84 E C 1.917 178.583 176.600 0.109 0.000 1.007 84 E CA 1.740 58.208 56.400 0.114 0.000 0.809 84 E CB -0.035 29.718 29.700 0.090 0.000 0.749 84 E HN 0.136 nan 8.360 nan 0.000 0.450 85 V N 1.436 121.371 119.914 0.034 0.000 2.255 85 V HA -0.289 3.934 4.120 0.172 0.000 0.247 85 V C 2.282 178.405 176.094 0.048 0.000 1.051 85 V CA 2.283 64.615 62.300 0.053 0.000 1.018 85 V CB -0.768 31.055 31.823 -0.000 0.000 0.641 85 V HN 0.459 nan 8.190 nan 0.000 0.445 86 D N -0.682 119.657 120.400 -0.101 0.000 2.104 86 D HA -0.207 4.536 4.640 0.172 0.000 0.194 86 D C 1.975 178.246 176.300 -0.049 0.000 0.994 86 D CA 2.082 55.986 54.000 -0.160 0.000 0.830 86 D CB -0.244 40.374 40.800 -0.302 0.000 0.959 86 D HN 0.709 nan 8.370 nan 0.000 0.452 87 H N -2.007 117.079 119.070 0.026 0.000 2.357 87 H HA -0.022 4.637 4.556 0.171 0.000 0.301 87 H C 2.004 177.140 175.328 -0.319 0.000 1.082 87 H CA 1.343 57.358 56.048 -0.054 0.000 1.342 87 H CB -0.152 29.639 29.762 0.048 0.000 1.389 87 H HN 0.348 nan 8.280 nan 0.000 0.511 88 H N -0.394 118.505 119.070 -0.285 0.000 2.389 88 H HA -0.197 4.462 4.556 0.171 0.000 0.299 88 H C 2.184 177.366 175.328 -0.244 0.000 1.081 88 H CA 0.880 56.589 56.048 -0.566 0.000 1.345 88 H CB 0.019 29.742 29.762 -0.064 0.000 1.393 88 H HN 0.473 nan 8.280 nan 0.000 0.520 89 W N 1.940 123.205 121.300 -0.059 0.000 2.355 89 W HA -0.182 4.581 4.660 0.171 0.000 0.309 89 W C 1.876 178.359 176.519 -0.060 0.000 1.206 89 W CA 1.589 58.890 57.345 -0.073 0.000 1.284 89 W CB -0.377 29.033 29.460 -0.084 0.000 1.145 89 W HN 0.397 nan 8.180 nan 0.000 0.502 90 Q N 0.065 120.034 119.800 0.281 0.000 2.061 90 Q HA -0.195 4.248 4.340 0.172 0.000 0.204 90 Q C 2.465 178.515 176.000 0.084 0.000 0.984 90 Q CA 2.475 58.378 55.803 0.166 0.000 0.846 90 Q CB -0.609 28.201 28.738 0.120 0.000 0.902 90 Q HN 0.237 nan 8.270 nan 0.000 0.421 91 A N 0.311 123.117 122.820 -0.024 0.000 1.968 91 A HA -0.031 4.392 4.320 0.172 0.000 0.217 91 A C 1.336 178.872 177.584 -0.080 0.000 1.169 91 A CA 0.225 52.273 52.037 0.018 0.000 0.638 91 A CB -0.185 18.611 19.000 -0.340 0.000 0.812 91 A HN 0.229 nan 8.150 nan 0.000 0.446 92 S N -0.824 114.834 115.700 -0.071 0.000 2.575 92 S HA 0.371 4.944 4.470 0.172 0.000 0.295 92 S C 1.359 175.854 174.600 -0.174 0.000 1.267 92 S CA 1.063 59.204 58.200 -0.098 0.000 1.074 92 S CB 0.007 63.103 63.200 -0.174 0.000 0.829 92 S HN 1.747 nan 8.310 nan 0.000 0.497 93 G N 3.354 112.031 108.800 -0.205 0.000 2.254 93 G HA2 -0.169 3.894 3.960 0.172 0.000 0.225 93 G HA3 -0.169 3.894 3.960 0.172 0.000 0.225 93 G C 0.530 175.217 174.900 -0.354 0.000 1.003 93 G CA 0.029 44.999 45.100 -0.217 0.000 0.622 93 G HN 1.253 nan 8.290 nan 0.000 0.507 94 G N 1.351 109.744 108.800 -0.679 0.000 2.594 94 G HA2 0.532 4.595 3.960 0.172 0.000 0.243 94 G HA3 0.532 4.595 3.960 0.172 0.000 0.243 94 G C -1.704 172.789 174.900 -0.679 0.000 1.229 94 G CA -0.159 44.118 45.100 -1.371 0.000 0.843 94 G HN 0.314 nan 8.290 nan 0.000 0.578 95 P HA 0.038 nan 4.420 nan 0.000 0.268 95 P C -0.160 177.082 177.300 -0.096 0.000 1.204 95 P CA 0.351 63.329 63.100 -0.203 0.000 0.768 95 P CB 0.272 31.986 31.700 0.024 0.000 0.842 96 H N 0.106 119.105 119.070 -0.119 0.000 2.839 96 H HA -0.122 4.537 4.556 0.172 0.000 0.298 96 H C -0.072 175.206 175.328 -0.084 0.000 1.224 96 H CA 0.525 56.517 56.048 -0.092 0.000 1.144 96 H CB -1.446 28.272 29.762 -0.074 0.000 1.372 96 H HN 0.386 nan 8.280 nan 0.000 0.408 97 I N 0.836 121.379 120.570 -0.045 0.000 2.406 97 I HA 0.156 4.429 4.170 0.172 0.000 0.290 97 I C 1.108 177.240 176.117 0.025 0.000 0.999 97 I CA -0.783 60.524 61.300 0.011 0.000 1.124 97 I CB 1.904 39.888 38.000 -0.027 0.000 1.289 97 I HN -0.196 nan 8.210 nan 0.000 0.441 98 V N 5.212 125.180 119.914 0.090 0.000 2.475 98 V HA -0.097 4.126 4.120 0.172 0.000 0.292 98 V C 0.589 176.818 176.094 0.225 0.000 1.003 98 V CA 0.056 62.435 62.300 0.131 0.000 1.120 98 V CB 0.020 31.943 31.823 0.167 0.000 0.937 98 V HN 0.798 nan 8.190 nan 0.000 0.476 99 C N 6.883 126.220 119.300 0.062 0.000 2.637 99 C HA 0.349 4.912 4.460 0.172 0.000 0.418 99 C C 0.708 175.641 174.990 -0.095 0.000 1.319 99 C CA -0.831 58.173 59.018 -0.023 0.000 1.949 99 C CB -0.656 27.032 27.740 -0.088 0.000 2.639 99 C HN 0.664 nan 8.230 nan 0.000 0.594 100 I N 3.733 124.158 120.570 -0.242 0.000 2.496 100 I HA 0.068 4.341 4.170 0.172 0.000 0.285 100 I C 1.008 176.943 176.117 -0.303 0.000 1.080 100 I CA 0.184 61.268 61.300 -0.360 0.000 1.404 100 I CB 0.711 38.395 38.000 -0.526 0.000 1.403 100 I HN 0.685 nan 8.210 nan 0.000 0.539 101 L N 4.023 125.120 121.223 -0.211 0.000 2.316 101 L HA 0.301 4.744 4.340 0.172 0.000 0.207 101 L C 0.161 176.956 176.870 -0.125 0.000 1.070 101 L CA 0.639 55.404 54.840 -0.126 0.000 0.820 101 L CB -0.017 42.038 42.059 -0.006 0.000 0.992 101 L HN 0.622 nan 8.230 nan 0.000 0.466 102 D N -1.848 118.476 120.400 -0.127 0.000 2.694 102 D HA 0.400 5.143 4.640 0.172 0.000 0.260 102 D C -1.504 174.738 176.300 -0.097 0.000 1.250 102 D CA -0.144 53.786 54.000 -0.117 0.000 0.763 102 D CB 3.419 44.208 40.800 -0.019 0.000 1.311 102 D HN -0.385 nan 8.370 nan 0.000 0.420 103 V N 1.604 121.444 119.914 -0.123 0.000 2.709 103 V HA 0.502 4.725 4.120 0.172 0.000 0.308 103 V C -1.230 174.686 176.094 -0.297 0.000 1.062 103 V CA -0.594 61.683 62.300 -0.039 0.000 0.901 103 V CB 1.757 33.688 31.823 0.180 0.000 1.003 103 V HN 0.439 nan 8.190 nan 0.000 0.425 104 Y N 1.562 121.809 120.300 -0.089 0.000 2.446 104 Y HA 0.560 5.213 4.550 0.171 0.000 0.345 104 Y C 0.157 175.988 175.900 -0.116 0.000 0.984 104 Y CA -0.760 57.258 58.100 -0.136 0.000 1.058 104 Y CB 2.018 40.371 38.460 -0.179 0.000 1.220 104 Y HN 0.604 nan 8.280 nan 0.000 0.455 105 E N 2.810 123.023 120.200 0.022 0.000 2.114 105 E HA 0.384 4.837 4.350 0.172 0.000 0.266 105 E C -1.313 175.301 176.600 0.023 0.000 0.896 105 E CA -0.266 56.136 56.400 0.003 0.000 0.750 105 E CB 0.565 30.251 29.700 -0.024 0.000 1.121 105 E HN 0.793 nan 8.360 nan 0.000 0.413 106 N N 3.011 121.721 118.700 0.016 0.000 2.629 106 N HA 0.429 5.272 4.740 0.172 0.000 0.279 106 N C -1.032 174.502 175.510 0.040 0.000 1.344 106 N CA -0.940 52.124 53.050 0.023 0.000 0.789 106 N CB 1.294 39.774 38.487 -0.010 0.000 1.508 106 N HN 0.249 nan 8.380 nan 0.000 0.516 107 M N 1.515 121.151 119.600 0.061 0.000 2.238 107 M HA 0.270 4.853 4.480 0.172 0.000 0.350 107 M C -0.886 175.493 176.300 0.132 0.000 1.138 107 M CA -0.182 55.172 55.300 0.090 0.000 1.040 107 M CB 0.238 32.883 32.600 0.076 0.000 1.639 107 M HN 0.586 nan 8.290 nan 0.000 0.451 108 H N 1.477 120.560 119.070 0.022 0.000 2.934 108 H HA 0.326 4.985 4.556 0.171 0.000 0.340 108 H C -0.673 174.706 175.328 0.085 0.000 1.008 108 H CA -0.101 55.921 56.048 -0.043 0.000 1.317 108 H CB 0.523 30.185 29.762 -0.167 0.000 1.670 108 H HN 0.892 nan 8.280 nan 0.000 0.516 109 H N 3.458 122.369 119.070 -0.265 0.000 2.741 109 H HA -0.231 4.427 4.556 0.171 0.000 0.305 109 H C 1.307 176.606 175.328 -0.048 0.000 1.169 109 H CA 0.793 56.727 56.048 -0.189 0.000 1.144 109 H CB -1.016 28.595 29.762 -0.250 0.000 1.397 109 H HN 1.148 nan 8.280 nan 0.000 0.409 110 G N -0.278 108.582 108.800 0.101 0.000 2.162 110 G HA2 -0.344 3.719 3.960 0.172 0.000 0.260 110 G HA3 -0.344 3.719 3.960 0.172 0.000 0.260 110 G C 0.049 175.001 174.900 0.086 0.000 0.976 110 G CA 0.815 45.959 45.100 0.074 0.000 0.655 110 G HN 0.467 nan 8.290 nan 0.000 0.533 111 K N -0.289 120.197 120.400 0.143 0.000 2.316 111 K HA 0.610 5.033 4.320 0.172 0.000 0.251 111 K C 0.311 177.035 176.600 0.206 0.000 0.934 111 K CA -0.898 55.493 56.287 0.174 0.000 0.802 111 K CB 1.634 34.265 32.500 0.218 0.000 1.171 111 K HN 0.247 nan 8.250 nan 0.000 0.426 112 R N 2.033 122.624 120.500 0.153 0.000 2.442 112 R HA 0.224 4.667 4.340 0.172 0.000 0.291 112 R C -1.010 175.367 176.300 0.127 0.000 1.069 112 R CA -0.014 56.154 56.100 0.114 0.000 1.022 112 R CB 0.148 30.491 30.300 0.071 0.000 0.976 112 R HN 0.674 nan 8.270 nan 0.000 0.443 113 C N 4.512 123.836 119.300 0.040 0.000 2.779 113 C HA 0.572 5.135 4.460 0.172 0.000 0.314 113 C C -1.095 173.851 174.990 -0.074 0.000 1.231 113 C CA -0.989 57.983 59.018 -0.077 0.000 1.652 113 C CB 1.746 29.352 27.740 -0.223 0.000 2.198 113 C HN 0.602 nan 8.230 nan 0.000 0.483 114 L N 2.384 123.546 121.223 -0.101 0.000 2.346 114 L HA 0.638 5.081 4.340 0.172 0.000 0.276 114 L C -0.577 176.234 176.870 -0.098 0.000 1.006 114 L CA -0.210 54.589 54.840 -0.068 0.000 0.817 114 L CB 1.245 43.275 42.059 -0.048 0.000 1.272 114 L HN 0.582 nan 8.230 nan 0.000 0.421 115 L N 4.558 125.750 121.223 -0.051 0.000 2.298 115 L HA 0.546 4.989 4.340 0.172 0.000 0.284 115 L C -0.090 176.770 176.870 -0.017 0.000 1.013 115 L CA -0.313 54.483 54.840 -0.074 0.000 0.824 115 L CB 1.675 43.671 42.059 -0.105 0.000 1.221 115 L HN 0.384 nan 8.230 nan 0.000 0.418 116 I N 4.553 125.084 120.570 -0.064 0.000 2.352 116 I HA 0.236 4.509 4.170 0.172 0.000 0.290 116 I C -0.193 175.848 176.117 -0.126 0.000 1.036 116 I CA -0.443 60.810 61.300 -0.078 0.000 1.336 116 I CB 1.016 38.956 38.000 -0.100 0.000 1.407 116 I HN 0.371 nan 8.210 nan 0.000 0.497 117 I N 7.841 128.331 120.570 -0.132 0.000 2.331 117 I HA 0.379 4.652 4.170 0.172 0.000 0.292 117 I C 0.204 176.214 176.117 -0.178 0.000 0.998 117 I CA -0.352 60.822 61.300 -0.210 0.000 1.267 117 I CB 0.867 38.681 38.000 -0.310 0.000 1.386 117 I HN 0.640 nan 8.210 nan 0.000 0.476 118 M N 4.383 123.889 119.600 -0.156 0.000 2.727 118 M HA 0.629 5.212 4.480 0.172 0.000 0.300 118 M C -0.295 175.961 176.300 -0.072 0.000 1.246 118 M CA -0.932 54.298 55.300 -0.117 0.000 0.835 118 M CB 2.238 34.785 32.600 -0.088 0.000 1.755 118 M HN 0.522 nan 8.290 nan 0.000 0.473 119 E N 0.414 120.586 120.200 -0.046 0.000 2.413 119 E HA 0.201 4.654 4.350 0.172 0.000 0.263 119 E C -0.956 175.631 176.600 -0.023 0.000 1.015 119 E CA -0.688 55.695 56.400 -0.028 0.000 0.916 119 E CB 0.957 30.643 29.700 -0.023 0.000 0.947 119 E HN 0.661 nan 8.360 nan 0.000 0.440 120 C N 4.976 124.260 119.300 -0.026 0.000 2.499 120 C HA 0.205 4.768 4.460 0.172 0.000 0.386 120 C C 0.066 175.055 174.990 -0.002 0.000 1.293 120 C CA -0.566 58.434 59.018 -0.029 0.000 1.884 120 C CB -0.603 27.108 27.740 -0.050 0.000 2.509 120 C HN 0.720 nan 8.230 nan 0.000 0.566 121 M N 6.019 125.625 119.600 0.010 0.000 3.028 121 M HA 0.196 4.779 4.480 0.172 0.000 0.296 121 M C 1.110 177.438 176.300 0.046 0.000 1.314 121 M CA 0.335 55.654 55.300 0.033 0.000 1.383 121 M CB -0.177 32.444 32.600 0.035 0.000 1.128 121 M HN 0.741 nan 8.290 nan 0.000 0.544 122 E N 0.478 120.703 120.200 0.042 0.000 2.418 122 E HA -0.054 4.399 4.350 0.172 0.000 0.197 122 E C 1.730 178.361 176.600 0.051 0.000 1.026 122 E CA 0.668 57.091 56.400 0.039 0.000 0.862 122 E CB 0.296 30.014 29.700 0.030 0.000 0.799 122 E HN 0.835 nan 8.360 nan 0.000 0.518 123 G N 0.925 109.775 108.800 0.083 0.000 2.650 123 G HA2 0.156 4.219 3.960 0.172 0.000 0.214 123 G HA3 0.156 4.219 3.960 0.172 0.000 0.214 123 G C 0.866 175.830 174.900 0.107 0.000 1.136 123 G CA 0.294 45.451 45.100 0.095 0.000 0.789 123 G HN 0.447 nan 8.290 nan 0.000 0.536 124 G N 0.013 108.877 108.800 0.106 0.000 2.645 124 G HA2 -0.229 3.834 3.960 0.172 0.000 0.239 124 G HA3 -0.229 3.834 3.960 0.172 0.000 0.239 124 G C -0.273 174.710 174.900 0.139 0.000 1.331 124 G CA -0.210 44.951 45.100 0.102 0.000 0.890 124 G HN 0.489 nan 8.290 nan 0.000 0.572 125 E N 0.120 120.400 120.200 0.133 0.000 2.354 125 E HA 0.319 4.772 4.350 0.172 0.000 0.269 125 E C 1.552 178.249 176.600 0.162 0.000 1.036 125 E CA -0.238 56.253 56.400 0.152 0.000 0.876 125 E CB 1.375 31.196 29.700 0.202 0.000 1.009 125 E HN 0.609 nan 8.360 nan 0.000 0.416 126 L N 3.325 124.616 121.223 0.114 0.000 1.991 126 L HA -0.279 4.164 4.340 0.172 0.000 0.221 126 L C 1.535 178.347 176.870 -0.097 0.000 1.079 126 L CA 2.009 56.865 54.840 0.028 0.000 0.778 126 L CB -0.533 41.372 42.059 -0.258 0.000 0.893 126 L HN 0.656 nan 8.230 nan 0.000 0.437 127 F N -0.971 118.983 119.950 0.008 0.000 2.456 127 F HA -0.055 4.579 4.527 0.178 0.000 0.298 127 F C 2.457 178.078 175.800 -0.299 0.000 1.104 127 F CA 0.947 58.837 58.000 -0.184 0.000 1.435 127 F CB -0.411 38.433 39.000 -0.259 0.000 1.078 127 F HN 0.067 nan 8.300 nan 0.000 0.546 128 S N -0.024 115.662 115.700 -0.024 0.000 2.368 128 S HA -0.199 4.374 4.470 0.172 0.000 0.224 128 S C 2.122 176.662 174.600 -0.099 0.000 1.029 128 S CA 1.043 59.192 58.200 -0.086 0.000 0.988 128 S CB -0.306 62.892 63.200 -0.004 0.000 0.838 128 S HN 0.332 nan 8.310 nan 0.000 0.462 129 R N 0.913 121.364 120.500 -0.082 0.000 2.092 129 R HA -0.011 4.432 4.340 0.172 0.000 0.231 129 R C 2.117 178.290 176.300 -0.212 0.000 1.119 129 R CA 1.218 57.233 56.100 -0.142 0.000 0.970 129 R CB -0.371 29.824 30.300 -0.174 0.000 0.864 129 R HN 0.370 nan 8.270 nan 0.000 0.440 130 I N 0.818 121.227 120.570 -0.269 0.000 2.142 130 I HA -0.314 3.959 4.170 0.172 0.000 0.240 130 I C 2.764 178.703 176.117 -0.296 0.000 1.078 130 I CA 1.481 62.533 61.300 -0.413 0.000 1.343 130 I CB -0.430 37.197 38.000 -0.621 0.000 1.046 130 I HN 0.370 nan 8.210 nan 0.000 0.405 131 Q N 0.931 120.589 119.800 -0.235 0.000 2.133 131 Q HA -0.283 4.160 4.340 0.172 0.000 0.208 131 Q C 1.457 177.372 176.000 -0.142 0.000 0.991 131 Q CA 1.819 57.509 55.803 -0.188 0.000 0.867 131 Q CB -0.050 28.562 28.738 -0.211 0.000 0.911 131 Q HN 0.510 nan 8.270 nan 0.000 0.417 132 E N -0.151 119.969 120.200 -0.135 0.000 2.461 132 E HA -0.010 4.443 4.350 0.172 0.000 0.196 132 E C -0.176 176.367 176.600 -0.096 0.000 1.129 132 E CA -0.030 56.309 56.400 -0.102 0.000 0.902 132 E CB 0.282 29.927 29.700 -0.091 0.000 0.963 132 E HN 0.160 nan 8.360 nan 0.000 0.503 136 Q N 1.053 120.843 119.800 -0.015 0.000 2.474 136 Q HA 0.560 5.003 4.340 0.172 0.000 0.256 136 Q C -0.293 175.718 176.000 0.019 0.000 1.048 136 Q CA 0.204 56.005 55.803 -0.003 0.000 0.922 136 Q CB 0.496 29.232 28.738 -0.003 0.000 1.288 136 Q HN 0.365 nan 8.270 nan 0.000 0.484 137 A N 1.936 124.767 122.820 0.019 0.000 2.451 137 A HA 0.230 4.653 4.320 0.172 0.000 0.266 137 A C -0.959 176.684 177.584 0.099 0.000 1.119 137 A CA -0.078 51.977 52.037 0.031 0.000 0.786 137 A CB -0.486 18.510 19.000 -0.008 0.000 1.061 137 A HN 0.647 nan 8.150 nan 0.000 0.503 138 F N 4.194 124.114 119.950 -0.050 0.000 2.391 138 F HA 0.470 5.102 4.527 0.174 0.000 0.359 138 F C 0.889 176.665 175.800 -0.040 0.000 1.122 138 F CA -0.070 57.902 58.000 -0.047 0.000 1.120 138 F CB 1.111 40.084 39.000 -0.045 0.000 1.142 138 F HN 0.668 nan 8.300 nan 0.000 0.483 139 T N 0.846 115.067 114.554 -0.555 0.000 2.952 139 T HA 0.245 4.698 4.350 0.172 0.000 0.286 139 T C 0.853 175.238 174.700 -0.526 0.000 1.024 139 T CA -0.675 61.179 62.100 -0.411 0.000 1.029 139 T CB 1.737 70.463 68.868 -0.238 0.000 1.094 139 T HN 0.786 nan 8.240 nan 0.000 0.515 140 E N 0.192 120.221 120.200 -0.284 0.000 2.153 140 E HA -0.189 4.264 4.350 0.172 0.000 0.194 140 E C 2.186 178.656 176.600 -0.217 0.000 0.988 140 E CA 0.770 57.073 56.400 -0.161 0.000 0.811 140 E CB -0.008 29.694 29.700 0.004 0.000 0.746 140 E HN 0.681 nan 8.360 nan 0.000 0.466 141 R N 0.580 120.925 120.500 -0.259 0.000 2.092 141 R HA -0.149 4.294 4.340 0.172 0.000 0.231 141 R C 1.881 177.993 176.300 -0.313 0.000 1.119 141 R CA 1.630 57.549 56.100 -0.302 0.000 0.970 141 R CB 0.015 30.182 30.300 -0.221 0.000 0.864 141 R HN 0.223 nan 8.270 nan 0.000 0.440 142 E N 0.027 120.030 120.200 -0.328 0.000 2.072 142 E HA -0.163 4.290 4.350 0.172 0.000 0.191 142 E C 1.975 178.461 176.600 -0.190 0.000 0.985 142 E CA 1.102 57.345 56.400 -0.261 0.000 0.801 142 E CB -0.104 29.419 29.700 -0.295 0.000 0.750 142 E HN 0.459 nan 8.360 nan 0.000 0.452 143 A N 1.606 124.245 122.820 -0.301 0.000 1.933 143 A HA -0.102 4.321 4.320 0.172 0.000 0.218 143 A C 2.394 179.975 177.584 -0.006 0.000 1.175 143 A CA 1.623 53.677 52.037 0.028 0.000 0.628 143 A CB -0.540 18.540 19.000 0.134 0.000 0.814 143 A HN 0.286 nan 8.150 nan 0.000 0.444 144 A N -0.255 122.297 122.820 -0.447 0.000 1.898 144 A HA -0.144 4.279 4.320 0.172 0.000 0.216 144 A C 1.915 179.231 177.584 -0.447 0.000 1.181 144 A CA 1.669 53.085 52.037 -1.035 0.000 0.620 144 A CB -0.453 17.631 19.000 -1.528 0.000 0.819 144 A HN 0.616 nan 8.150 nan 0.000 0.442 145 E N -0.332 119.696 120.200 -0.287 0.000 2.107 145 E HA -0.081 4.372 4.350 0.172 0.000 0.191 145 E C 1.837 178.394 176.600 -0.073 0.000 0.982 145 E CA 0.967 57.274 56.400 -0.154 0.000 0.809 145 E CB -0.231 29.399 29.700 -0.117 0.000 0.756 145 E HN 0.680 nan 8.360 nan 0.000 0.459 146 I N 0.523 121.084 120.570 -0.015 0.000 2.163 146 I HA -0.286 3.987 4.170 0.172 0.000 0.243 146 I C 2.263 178.389 176.117 0.015 0.000 1.085 146 I CA 0.822 62.135 61.300 0.022 0.000 1.347 146 I CB -0.132 37.925 38.000 0.096 0.000 1.044 146 I HN 0.209 nan 8.210 nan 0.000 0.408 147 M N -0.183 119.476 119.600 0.100 0.000 2.229 147 M HA -0.158 4.425 4.480 0.172 0.000 0.264 147 M C 2.309 178.755 176.300 0.243 0.000 1.063 147 M CA 1.464 56.911 55.300 0.245 0.000 1.114 147 M CB -1.283 31.619 32.600 0.502 0.000 1.387 147 M HN 0.181 nan 8.290 nan 0.000 0.420 148 R N 0.286 120.843 120.500 0.095 0.000 2.096 148 R HA -0.159 4.284 4.340 0.172 0.000 0.235 148 R C 1.511 177.796 176.300 -0.025 0.000 1.127 148 R CA 1.549 57.695 56.100 0.076 0.000 0.968 148 R CB -0.001 30.281 30.300 -0.031 0.000 0.861 148 R HN 0.265 nan 8.270 nan 0.000 0.440 149 D N 0.528 120.820 120.400 -0.180 0.000 2.097 149 D HA -0.156 4.587 4.640 0.172 0.000 0.195 149 D C 1.940 178.012 176.300 -0.381 0.000 0.989 149 D CA 1.411 55.084 54.000 -0.544 0.000 0.827 149 D CB -0.186 40.219 40.800 -0.657 0.000 0.966 149 D HN 0.323 nan 8.370 nan 0.000 0.456 150 I N 0.963 121.417 120.570 -0.192 0.000 2.179 150 I HA -0.167 4.106 4.170 0.172 0.000 0.242 150 I C 2.601 178.639 176.117 -0.131 0.000 1.088 150 I CA 1.387 62.600 61.300 -0.144 0.000 1.357 150 I CB -0.660 37.273 38.000 -0.111 0.000 1.051 150 I HN 0.005 nan 8.210 nan 0.000 0.409 151 G N -0.189 108.571 108.800 -0.067 0.000 2.442 151 G HA2 -0.302 3.761 3.960 0.172 0.000 0.219 151 G HA3 -0.302 3.761 3.960 0.172 0.000 0.219 151 G C 1.723 176.625 174.900 0.003 0.000 1.141 151 G CA 1.512 46.565 45.100 -0.079 0.000 0.763 151 G HN 0.331 nan 8.290 nan 0.000 0.554 152 T N 0.684 115.258 114.554 0.033 0.000 2.788 152 T HA 0.073 4.526 4.350 0.172 0.000 0.268 152 T C 2.676 177.448 174.700 0.120 0.000 1.044 152 T CA 1.972 64.124 62.100 0.086 0.000 1.139 152 T CB -0.393 68.526 68.868 0.085 0.000 0.867 152 T HN 0.320 nan 8.240 nan 0.000 0.454 153 A N 1.830 124.689 122.820 0.065 0.000 1.858 153 A HA 0.025 4.448 4.320 0.172 0.000 0.216 153 A C 2.232 179.881 177.584 0.108 0.000 1.190 153 A CA 1.463 53.560 52.037 0.101 0.000 0.617 153 A CB -0.705 18.321 19.000 0.043 0.000 0.827 153 A HN 0.521 nan 8.150 nan 0.000 0.443 154 I N 0.171 120.708 120.570 -0.054 0.000 2.264 154 I HA -0.260 4.013 4.170 0.172 0.000 0.248 154 I C 2.580 178.576 176.117 -0.201 0.000 1.111 154 I CA 1.755 62.916 61.300 -0.230 0.000 1.382 154 I CB -1.558 36.185 38.000 -0.428 0.000 1.060 154 I HN 0.556 nan 8.210 nan 0.000 0.418 155 Q N 0.207 119.985 119.800 -0.036 0.000 2.061 155 Q HA -0.268 4.175 4.340 0.172 0.000 0.204 155 Q C 2.428 178.527 176.000 0.167 0.000 0.984 155 Q CA 1.952 57.798 55.803 0.071 0.000 0.846 155 Q CB -0.277 28.533 28.738 0.120 0.000 0.902 155 Q HN 0.425 nan 8.270 nan 0.000 0.421 156 F N 0.731 120.747 119.950 0.109 0.000 2.095 156 F HA -0.224 4.406 4.527 0.171 0.000 0.298 156 F C 1.748 177.725 175.800 0.296 0.000 1.104 156 F CA 1.457 59.578 58.000 0.202 0.000 1.232 156 F CB -0.167 38.918 39.000 0.141 0.000 0.987 156 F HN 0.050 nan 8.300 nan 0.000 0.475 157 L N -0.617 120.809 121.223 0.338 0.000 2.056 157 L HA -0.239 4.204 4.340 0.172 0.000 0.207 157 L C 2.515 179.548 176.870 0.271 0.000 1.078 157 L CA 1.663 56.678 54.840 0.291 0.000 0.749 157 L CB -1.130 41.151 42.059 0.370 0.000 0.901 157 L HN 0.264 nan 8.230 nan 0.000 0.433 158 H N -0.807 118.315 119.070 0.087 0.000 2.423 158 H HA -0.106 4.553 4.556 0.171 0.000 0.297 158 H C 2.493 177.815 175.328 -0.010 0.000 1.075 158 H CA 1.124 57.196 56.048 0.039 0.000 1.342 158 H CB 0.231 30.015 29.762 0.036 0.000 1.395 158 H HN 0.409 nan 8.280 nan 0.000 0.530 159 S N 0.112 115.854 115.700 0.070 0.000 2.481 159 S HA -0.116 4.457 4.470 0.172 0.000 0.231 159 S C 0.980 175.398 174.600 -0.304 0.000 0.996 159 S CA 0.766 58.900 58.200 -0.110 0.000 0.942 159 S CB -0.219 62.891 63.200 -0.150 0.000 0.768 159 S HN 0.491 nan 8.310 nan 0.000 0.520 160 H N 1.622 120.595 119.070 -0.161 0.000 2.487 160 H HA 0.406 5.065 4.556 0.172 0.000 0.290 160 H C -0.122 175.171 175.328 -0.058 0.000 1.081 160 H CA -0.432 55.524 56.048 -0.153 0.000 1.116 160 H CB -0.631 28.965 29.762 -0.278 0.000 1.560 160 H HN 0.448 nan 8.280 nan 0.000 0.548 161 N N 0.358 119.079 118.700 0.035 0.000 2.710 161 N HA -0.199 4.644 4.740 0.172 0.000 0.249 161 N C -1.059 174.470 175.510 0.030 0.000 1.059 161 N CA 0.491 53.551 53.050 0.017 0.000 0.720 161 N CB -1.120 37.365 38.487 -0.002 0.000 0.983 161 N HN 0.411 nan 8.380 nan 0.000 0.544 162 I N 0.132 120.753 120.570 0.085 0.000 2.354 162 I HA 0.572 4.845 4.170 0.172 0.000 0.292 162 I C 0.350 176.561 176.117 0.157 0.000 0.989 162 I CA -0.732 60.612 61.300 0.072 0.000 1.188 162 I CB 1.634 39.706 38.000 0.120 0.000 1.342 162 I HN 0.131 nan 8.210 nan 0.000 0.457 163 A N 4.189 127.052 122.820 0.071 0.000 2.317 163 A HA 0.398 4.820 4.320 0.172 0.000 0.327 163 A C 0.244 177.919 177.584 0.151 0.000 1.178 163 A CA -0.364 51.753 52.037 0.134 0.000 0.817 163 A CB 0.510 19.495 19.000 -0.025 0.000 1.189 163 A HN 0.915 nan 8.150 nan 0.000 0.489 164 H N 1.416 120.549 119.070 0.105 0.000 2.329 164 H HA 0.066 4.725 4.556 0.171 0.000 0.306 164 H C 0.920 176.266 175.328 0.029 0.000 1.062 164 H CA 1.785 57.849 56.048 0.028 0.000 1.364 164 H CB 0.024 29.750 29.762 -0.059 0.000 1.409 164 H HN 0.825 nan 8.280 nan 0.000 0.519 165 R N -1.116 119.519 120.500 0.225 0.000 3.892 165 R HA -0.178 4.265 4.340 0.172 0.000 0.441 165 R C -0.678 175.683 176.300 0.102 0.000 1.052 165 R CA 1.059 57.214 56.100 0.092 0.000 1.190 165 R CB -1.821 28.489 30.300 0.017 0.000 1.808 165 R HN 0.442 nan 8.270 nan 0.000 0.538 166 D N -0.334 120.264 120.400 0.329 0.000 2.996 166 D HA 0.142 4.885 4.640 0.172 0.000 0.343 166 D C -0.822 175.613 176.300 0.225 0.000 1.574 166 D CA -0.135 54.009 54.000 0.240 0.000 0.773 166 D CB 0.871 41.834 40.800 0.271 0.000 1.241 166 D HN -0.005 nan 8.370 nan 0.000 0.469 167 V N 2.743 122.694 119.914 0.062 0.000 2.450 167 V HA 0.237 4.460 4.120 0.172 0.000 0.281 167 V C 0.498 176.607 176.094 0.026 0.000 1.019 167 V CA 0.626 62.844 62.300 -0.135 0.000 1.062 167 V CB 0.192 31.884 31.823 -0.217 0.000 0.979 167 V HN 0.272 nan 8.190 nan 0.000 0.477 168 K N 4.111 124.538 120.400 0.045 0.000 2.615 168 K HA 0.462 4.885 4.320 0.172 0.000 0.291 168 K C -2.958 173.741 176.600 0.165 0.000 1.017 168 K CA -1.567 54.791 56.287 0.118 0.000 0.882 168 K CB 1.349 33.912 32.500 0.106 0.000 1.522 168 K HN 0.065 nan 8.250 nan 0.000 0.412 169 P HA -0.190 nan 4.420 nan 0.000 0.216 169 P C 0.441 177.912 177.300 0.284 0.000 1.153 169 P CA 1.598 64.945 63.100 0.411 0.000 0.858 169 P CB 0.119 32.115 31.700 0.494 0.000 0.789 170 E N -0.997 119.319 120.200 0.194 0.000 2.267 170 E HA -0.157 4.296 4.350 0.172 0.000 0.197 170 E C 1.121 177.791 176.600 0.117 0.000 0.998 170 E CA 1.132 57.624 56.400 0.155 0.000 0.830 170 E CB -0.806 28.966 29.700 0.121 0.000 0.751 170 E HN 0.447 nan 8.360 nan 0.000 0.491 171 N N -0.635 118.121 118.700 0.094 0.000 2.230 171 N HA 0.168 5.011 4.740 0.172 0.000 0.202 171 N C -0.748 174.756 175.510 -0.009 0.000 1.119 171 N CA -0.145 52.932 53.050 0.044 0.000 0.851 171 N CB 0.613 39.122 38.487 0.036 0.000 0.990 171 N HN -0.011 nan 8.380 nan 0.000 0.497 172 L N 1.854 123.082 121.223 0.008 0.000 2.316 172 L HA 0.476 4.919 4.340 0.172 0.000 0.280 172 L C -1.269 175.549 176.870 -0.085 0.000 1.006 172 L CA -0.597 54.203 54.840 -0.067 0.000 0.836 172 L CB 1.193 43.210 42.059 -0.070 0.000 1.221 172 L HN -0.079 nan 8.230 nan 0.000 0.418 173 L N 3.202 124.333 121.223 -0.154 0.000 2.409 173 L HA 0.539 4.982 4.340 0.172 0.000 0.262 173 L C -0.765 175.978 176.870 -0.212 0.000 0.992 173 L CA -0.687 54.099 54.840 -0.090 0.000 0.817 173 L CB 2.063 44.116 42.059 -0.010 0.000 1.350 173 L HN 0.220 nan 8.230 nan 0.000 0.411 174 Y N -0.476 119.827 120.300 0.004 0.000 2.387 174 Y HA 0.317 4.969 4.550 0.170 0.000 0.330 174 Y C 1.610 177.512 175.900 0.003 0.000 1.133 174 Y CA -0.096 58.005 58.100 0.001 0.000 1.152 174 Y CB 1.792 40.246 38.460 -0.011 0.000 1.215 174 Y HN 0.771 nan 8.280 nan 0.000 0.466 175 T N -2.472 112.191 114.554 0.182 0.000 2.904 175 T HA 0.020 4.473 4.350 0.172 0.000 0.267 175 T C 0.538 175.288 174.700 0.083 0.000 1.059 175 T CA 1.009 63.164 62.100 0.092 0.000 1.137 175 T CB -0.215 68.690 68.868 0.062 0.000 0.879 175 T HN 0.529 nan 8.240 nan 0.000 0.467 176 S N -0.923 114.837 115.700 0.100 0.000 2.671 176 S HA 0.633 5.206 4.470 0.172 0.000 0.277 176 S C -0.181 174.430 174.600 0.019 0.000 1.165 176 S CA -1.077 57.152 58.200 0.049 0.000 0.822 176 S CB 2.029 65.245 63.200 0.027 0.000 1.150 176 S HN -0.048 nan 8.310 nan 0.000 0.479 177 K N 0.488 120.884 120.400 -0.007 0.000 2.444 177 K HA 0.295 4.718 4.320 0.172 0.000 0.193 177 K C 0.049 176.610 176.600 -0.065 0.000 1.024 177 K CA 0.342 56.603 56.287 -0.043 0.000 1.077 177 K CB 0.008 32.493 32.500 -0.025 0.000 0.833 177 K HN 0.477 nan 8.250 nan 0.000 0.517 178 E N 0.425 120.597 120.200 -0.047 0.000 2.371 178 E HA 0.004 4.456 4.350 0.172 0.000 0.257 178 E C 0.620 177.178 176.600 -0.070 0.000 1.134 178 E CA -0.040 56.332 56.400 -0.046 0.000 0.919 178 E CB 0.784 30.471 29.700 -0.022 0.000 1.025 178 E HN -0.083 nan 8.360 nan 0.000 0.438 179 K N 0.986 121.351 120.400 -0.059 0.000 2.103 179 K HA -0.171 4.252 4.320 0.172 0.000 0.207 179 K C 0.689 177.259 176.600 -0.049 0.000 1.048 179 K CA 1.594 57.843 56.287 -0.063 0.000 0.930 179 K CB 0.094 32.569 32.500 -0.042 0.000 0.716 179 K HN 0.443 nan 8.250 nan 0.000 0.444 180 D N -0.439 119.947 120.400 -0.024 0.000 2.395 180 D HA 0.059 4.802 4.640 0.172 0.000 0.226 180 D C -0.031 176.287 176.300 0.031 0.000 1.146 180 D CA -0.214 53.788 54.000 0.003 0.000 0.830 180 D CB -0.202 40.600 40.800 0.003 0.000 0.958 180 D HN 0.037 nan 8.370 nan 0.000 0.501 181 A N 0.205 123.042 122.820 0.027 0.000 2.555 181 A HA 0.307 4.730 4.320 0.172 0.000 0.233 181 A C 0.234 177.970 177.584 0.253 0.000 1.060 181 A CA -0.193 51.913 52.037 0.116 0.000 0.759 181 A CB 0.460 19.503 19.000 0.072 0.000 0.995 181 A HN 0.156 nan 8.150 nan 0.000 0.506 182 V N 3.415 123.470 119.914 0.234 0.000 2.427 182 V HA 0.281 4.504 4.120 0.172 0.000 0.286 182 V C 0.034 176.188 176.094 0.099 0.000 1.034 182 V CA -0.575 61.833 62.300 0.181 0.000 0.893 182 V CB 1.258 33.097 31.823 0.026 0.000 0.982 182 V HN 0.793 nan 8.190 nan 0.000 0.452 183 L N 6.704 127.915 121.223 -0.019 0.000 2.313 183 L HA 0.435 4.878 4.340 0.172 0.000 0.282 183 L C -0.054 176.774 176.870 -0.069 0.000 1.092 183 L CA 0.572 55.148 54.840 -0.439 0.000 0.831 183 L CB 0.010 41.749 42.059 -0.532 0.000 1.159 183 L HN 0.617 nan 8.230 nan 0.000 0.442 184 K N 4.585 124.898 120.400 -0.146 0.000 2.385 184 K HA 0.534 4.957 4.320 0.172 0.000 0.248 184 K C -1.470 175.087 176.600 -0.072 0.000 0.955 184 K CA -1.085 55.176 56.287 -0.044 0.000 0.816 184 K CB 2.347 34.829 32.500 -0.030 0.000 1.250 184 K HN 0.425 nan 8.250 nan 0.000 0.434 185 L N 0.804 122.002 121.223 -0.042 0.000 2.334 185 L HA 0.484 4.927 4.340 0.172 0.000 0.277 185 L C -0.205 176.643 176.870 -0.038 0.000 1.075 185 L CA 0.688 55.477 54.840 -0.084 0.000 0.804 185 L CB 1.690 43.667 42.059 -0.137 0.000 1.174 185 L HN 0.721 nan 8.230 nan 0.000 0.438 186 T N 1.878 116.395 114.554 -0.062 0.000 2.696 186 T HA 0.438 4.890 4.350 0.172 0.000 0.291 186 T C -1.728 172.904 174.700 -0.113 0.000 1.095 186 T CA -0.153 61.920 62.100 -0.045 0.000 1.026 186 T CB 0.827 69.749 68.868 0.090 0.000 1.390 186 T HN 0.830 nan 8.240 nan 0.000 0.513 187 D N 0.290 120.640 120.400 -0.084 0.000 4.520 187 D HA -0.141 4.602 4.640 0.172 0.000 0.245 187 D C -0.700 175.349 176.300 -0.418 0.000 1.068 187 D CA 0.370 54.324 54.000 -0.076 0.000 1.211 187 D CB -1.260 39.548 40.800 0.014 0.000 0.818 187 D HN 0.420 nan 8.370 nan 0.000 0.392 188 F N 0.901 120.788 119.950 -0.106 0.000 2.713 188 F HA 0.372 5.003 4.527 0.174 0.000 0.294 188 F C 2.193 177.942 175.800 -0.085 0.000 1.152 188 F CA 0.200 58.108 58.000 -0.153 0.000 1.385 188 F CB 0.694 39.689 39.000 -0.008 0.000 0.981 188 F HN 0.380 nan 8.300 nan 0.000 0.514 189 G N -0.710 108.042 108.800 -0.080 0.000 2.534 189 G HA2 -0.179 3.884 3.960 0.172 0.000 0.217 189 G HA3 -0.179 3.884 3.960 0.172 0.000 0.217 189 G C 1.023 175.674 174.900 -0.415 0.000 1.128 189 G CA 0.565 45.527 45.100 -0.230 0.000 0.784 189 G HN 0.338 nan 8.290 nan 0.000 0.542 190 F N 0.888 120.807 119.950 -0.052 0.000 2.661 190 F HA 0.574 5.203 4.527 0.171 0.000 0.306 190 F C 1.513 177.279 175.800 -0.057 0.000 1.094 190 F CA -1.131 56.845 58.000 -0.040 0.000 1.254 190 F CB 0.180 39.150 39.000 -0.050 0.000 1.040 190 F HN 0.125 nan 8.300 nan 0.000 0.562 191 A N 1.175 124.031 122.820 0.060 0.000 2.448 191 A HA 0.400 4.823 4.320 0.172 0.000 0.239 191 A C 0.182 177.707 177.584 -0.098 0.000 1.080 191 A CA 0.066 52.093 52.037 -0.016 0.000 0.779 191 A CB 0.277 19.328 19.000 0.085 0.000 1.026 191 A HN 0.311 nan 8.150 nan 0.000 0.499 192 K N 0.532 120.806 120.400 -0.209 0.000 2.535 192 K HA 0.254 4.677 4.320 0.172 0.000 0.251 192 K C -1.153 175.326 176.600 -0.201 0.000 0.942 192 K CA -0.380 55.820 56.287 -0.144 0.000 0.798 192 K CB 1.349 33.837 32.500 -0.020 0.000 1.267 192 K HN 0.680 nan 8.250 nan 0.000 0.434 193 E N 3.244 123.369 120.200 -0.125 0.000 1.996 193 E HA 0.087 4.540 4.350 0.172 0.000 0.280 193 E C -0.385 176.220 176.600 0.007 0.000 1.092 193 E CA 0.065 56.452 56.400 -0.022 0.000 0.862 193 E CB 1.094 30.871 29.700 0.129 0.000 1.066 193 E HN 0.719 nan 8.360 nan 0.000 0.396 218 K N 2.321 122.714 120.400 -0.012 0.000 2.097 218 K HA -0.175 4.248 4.320 0.172 0.000 0.206 218 K C 1.436 178.038 176.600 0.004 0.000 1.049 218 K CA 1.416 57.693 56.287 -0.016 0.000 0.933 218 K CB -0.199 32.314 32.500 0.021 0.000 0.717 218 K HN 0.516 nan 8.250 nan 0.000 0.442 219 Y N 2.860 123.125 120.300 -0.058 0.000 2.097 219 Y HA -0.275 4.378 4.550 0.171 0.000 0.282 219 Y C 1.674 177.538 175.900 -0.060 0.000 1.152 219 Y CA 1.685 59.750 58.100 -0.059 0.000 1.136 219 Y CB -0.335 38.083 38.460 -0.071 0.000 0.975 219 Y HN 0.070 nan 8.280 nan 0.000 0.498 220 D N 0.061 120.290 120.400 -0.285 0.000 2.117 220 D HA -0.160 4.583 4.640 0.172 0.000 0.197 220 D C 2.085 178.225 176.300 -0.267 0.000 0.987 220 D CA 1.541 55.347 54.000 -0.323 0.000 0.829 220 D CB -0.233 40.485 40.800 -0.135 0.000 0.961 220 D HN 0.408 nan 8.370 nan 0.000 0.460 221 K N 0.608 120.844 120.400 -0.273 0.000 2.103 221 K HA -0.102 4.321 4.320 0.172 0.000 0.207 221 K C 2.185 178.741 176.600 -0.074 0.000 1.048 221 K CA 1.398 57.458 56.287 -0.378 0.000 0.930 221 K CB -0.148 31.968 32.500 -0.639 0.000 0.716 221 K HN 0.132 nan 8.250 nan 0.000 0.444 222 S N 0.255 115.888 115.700 -0.112 0.000 2.481 222 S HA -0.097 4.476 4.470 0.172 0.000 0.231 222 S C 2.138 176.717 174.600 -0.035 0.000 0.996 222 S CA 0.821 59.005 58.200 -0.027 0.000 0.942 222 S CB -0.530 62.665 63.200 -0.009 0.000 0.768 222 S HN 0.294 nan 8.310 nan 0.000 0.520 223 C N 1.790 120.978 119.300 -0.187 0.000 2.450 223 C HA 0.052 4.615 4.460 0.172 0.000 0.279 223 C C 2.433 177.478 174.990 0.091 0.000 1.335 223 C CA 0.369 59.314 59.018 -0.122 0.000 1.749 223 C CB -1.169 26.386 27.740 -0.309 0.000 1.963 223 C HN 0.560 nan 8.230 nan 0.000 0.501 224 D N 0.881 121.340 120.400 0.099 0.000 2.117 224 D HA -0.075 4.668 4.640 0.172 0.000 0.198 224 D C 2.205 178.547 176.300 0.070 0.000 0.982 224 D CA 1.114 55.181 54.000 0.112 0.000 0.828 224 D CB -0.333 40.576 40.800 0.181 0.000 0.967 224 D HN 0.273 nan 8.370 nan 0.000 0.464 225 M N -0.745 118.918 119.600 0.105 0.000 2.108 225 M HA -0.125 4.458 4.480 0.172 0.000 0.261 225 M C 2.142 178.500 176.300 0.097 0.000 1.066 225 M CA 0.836 56.168 55.300 0.054 0.000 1.107 225 M CB -1.418 31.246 32.600 0.107 0.000 1.356 225 M HN 0.235 nan 8.290 nan 0.000 0.406 226 W N 1.178 122.471 121.300 -0.013 0.000 2.338 226 W HA -0.195 4.567 4.660 0.169 0.000 0.304 226 W C 2.460 178.991 176.519 0.020 0.000 1.212 226 W CA 2.135 59.483 57.345 0.005 0.000 1.264 226 W CB -0.306 29.147 29.460 -0.012 0.000 1.142 226 W HN 0.148 nan 8.180 nan 0.000 0.512 227 S N 0.582 116.398 115.700 0.193 0.000 2.370 227 S HA -0.223 4.350 4.470 0.172 0.000 0.226 227 S C 1.685 176.229 174.600 -0.093 0.000 1.033 227 S CA 1.545 59.756 58.200 0.019 0.000 1.011 227 S CB -0.721 62.541 63.200 0.104 0.000 0.852 227 S HN 0.134 nan 8.310 nan 0.000 0.457 228 L N 1.402 122.571 121.223 -0.090 0.000 2.042 228 L HA -0.075 4.368 4.340 0.172 0.000 0.210 228 L C 2.519 179.376 176.870 -0.023 0.000 1.076 228 L CA 1.902 56.679 54.840 -0.106 0.000 0.749 228 L CB -1.522 40.348 42.059 -0.315 0.000 0.893 228 L HN 0.400 nan 8.230 nan 0.000 0.432 229 G N -1.756 106.991 108.800 -0.087 0.000 2.394 229 G HA2 -0.116 3.947 3.960 0.172 0.000 0.215 229 G HA3 -0.116 3.947 3.960 0.172 0.000 0.215 229 G C 1.647 176.468 174.900 -0.132 0.000 1.165 229 G CA 0.798 45.850 45.100 -0.080 0.000 0.784 229 G HN 0.254 nan 8.290 nan 0.000 0.535 230 V N 1.865 121.559 119.914 -0.367 0.000 2.255 230 V HA -0.170 4.053 4.120 0.172 0.000 0.247 230 V C 2.807 178.896 176.094 -0.008 0.000 1.051 230 V CA 1.274 63.390 62.300 -0.306 0.000 1.018 230 V CB -0.386 31.111 31.823 -0.542 0.000 0.641 230 V HN 0.274 nan 8.190 nan 0.000 0.445 231 I N -0.599 120.010 120.570 0.066 0.000 2.264 231 I HA -0.309 3.964 4.170 0.172 0.000 0.248 231 I C 2.383 178.691 176.117 0.319 0.000 1.111 231 I CA 2.079 63.544 61.300 0.274 0.000 1.382 231 I CB -0.938 37.209 38.000 0.245 0.000 1.060 231 I HN 0.385 nan 8.210 nan 0.000 0.418 232 M N -0.493 119.242 119.600 0.226 0.000 2.132 232 M HA -0.280 4.303 4.480 0.172 0.000 0.263 232 M C 2.554 179.004 176.300 0.250 0.000 1.065 232 M CA 1.774 57.213 55.300 0.232 0.000 1.122 232 M CB -0.358 32.337 32.600 0.157 0.000 1.365 232 M HN 0.129 nan 8.290 nan 0.000 0.411 233 Y N 1.250 121.632 120.300 0.136 0.000 2.070 233 Y HA -0.279 4.372 4.550 0.169 0.000 0.280 233 Y C 1.882 177.865 175.900 0.139 0.000 1.148 233 Y CA 2.429 60.668 58.100 0.231 0.000 1.125 233 Y CB -0.449 38.045 38.460 0.056 0.000 0.975 233 Y HN 0.237 nan 8.280 nan 0.000 0.492 234 I N -0.295 120.449 120.570 0.289 0.000 2.264 234 I HA -0.346 3.927 4.170 0.172 0.000 0.248 234 I C 2.383 178.635 176.117 0.225 0.000 1.111 234 I CA 1.255 62.638 61.300 0.139 0.000 1.382 234 I CB -0.586 37.403 38.000 -0.018 0.000 1.060 234 I HN 0.270 nan 8.210 nan 0.000 0.418 235 L N 0.196 121.651 121.223 0.386 0.000 2.187 235 L HA -0.199 4.244 4.340 0.172 0.000 0.213 235 L C 2.288 179.292 176.870 0.223 0.000 1.100 235 L CA 1.319 56.402 54.840 0.405 0.000 0.765 235 L CB -0.209 42.076 42.059 0.376 0.000 0.904 235 L HN 0.339 nan 8.230 nan 0.000 0.437 236 L N -1.550 119.628 121.223 -0.075 0.000 2.554 236 L HA -0.041 4.402 4.340 0.172 0.000 0.225 236 L C 1.842 178.247 176.870 -0.775 0.000 1.104 236 L CA 0.221 54.812 54.840 -0.415 0.000 0.866 236 L CB 0.248 41.957 42.059 -0.582 0.000 1.047 236 L HN 0.538 nan 8.230 nan 0.000 0.468 237 C N -5.035 113.858 119.300 -0.678 0.000 4.498 237 C HA 0.578 5.141 4.460 0.172 0.000 0.505 237 C C 1.504 176.291 174.990 -0.339 0.000 1.553 237 C CA 0.178 58.732 59.018 -0.773 0.000 2.306 237 C CB 0.670 27.538 27.740 -1.454 0.000 3.422 237 C HN 0.501 nan 8.230 nan 0.000 0.612 238 G N 1.239 109.919 108.800 -0.201 0.000 2.179 238 G HA2 -0.040 4.023 3.960 0.172 0.000 0.220 238 G HA3 -0.040 4.023 3.960 0.172 0.000 0.220 238 G C -0.308 174.694 174.900 0.169 0.000 0.990 238 G CA 0.536 45.649 45.100 0.022 0.000 0.646 238 G HN 1.550 nan 8.290 nan 0.000 0.517 239 F N -0.958 119.066 119.950 0.122 0.000 2.626 239 F HA 0.912 5.542 4.527 0.172 0.000 0.311 239 F C -2.790 173.103 175.800 0.154 0.000 1.088 239 F CA -2.912 55.169 58.000 0.136 0.000 0.949 239 F CB 1.283 40.367 39.000 0.140 0.000 1.322 239 F HN -0.006 nan 8.300 nan 0.000 0.461 240 P HA 0.288 nan 4.420 nan 0.000 0.281 240 P C -2.535 174.437 177.300 -0.546 0.000 1.264 240 P CA -1.880 60.951 63.100 -0.447 0.000 0.824 240 P CB 1.270 32.257 31.700 -1.188 0.000 1.092 241 P HA 0.129 nan 4.420 nan 0.000 0.253 241 P C -0.667 176.393 177.300 -0.399 0.000 1.508 241 P CA 0.261 62.765 63.100 -0.993 0.000 0.883 241 P CB -0.642 30.267 31.700 -1.317 0.000 1.519 265 F N 1.540 121.307 119.950 -0.306 0.000 2.319 265 F HA 0.396 5.026 4.527 0.172 0.000 0.356 265 F C -2.034 173.679 175.800 -0.144 0.000 1.100 265 F CA -1.637 55.941 58.000 -0.705 0.000 1.220 265 F CB 1.746 40.217 39.000 -0.882 0.000 1.506 265 F HN 0.020 nan 8.300 nan 0.000 0.512 266 P HA 0.073 nan 4.420 nan 0.000 0.275 266 P C -0.341 177.183 177.300 0.374 0.000 1.227 266 P CA -0.293 62.997 63.100 0.317 0.000 0.781 266 P CB 0.641 32.519 31.700 0.296 0.000 0.906 267 N N 3.752 122.583 118.700 0.218 0.000 2.444 267 N HA 0.061 4.904 4.740 0.172 0.000 0.255 267 N C -1.316 174.264 175.510 0.116 0.000 1.255 267 N CA -0.872 52.265 53.050 0.144 0.000 0.933 267 N CB 0.042 38.591 38.487 0.102 0.000 1.143 267 N HN 0.384 nan 8.380 nan 0.000 0.453 268 P HA -0.002 nan 4.420 nan 0.000 0.225 268 P C 0.469 177.637 177.300 -0.221 0.000 1.156 268 P CA 1.026 64.133 63.100 0.012 0.000 0.787 268 P CB 0.445 32.209 31.700 0.108 0.000 0.802 269 E N -0.275 119.721 120.200 -0.341 0.000 2.077 269 E HA -0.158 4.295 4.350 0.172 0.000 0.193 269 E C 1.601 177.883 176.600 -0.529 0.000 0.989 269 E CA 1.414 57.349 56.400 -0.775 0.000 0.800 269 E CB -0.824 28.664 29.700 -0.354 0.000 0.746 269 E HN 0.381 nan 8.360 nan 0.000 0.452 270 W N 0.548 121.762 121.300 -0.143 0.000 2.905 270 W HA 0.116 4.878 4.660 0.169 0.000 0.251 270 W C 2.231 178.700 176.519 -0.084 0.000 1.305 270 W CA 0.332 57.614 57.345 -0.105 0.000 1.465 270 W CB -0.062 29.394 29.460 -0.005 0.000 1.122 270 W HN -0.066 nan 8.180 nan 0.000 0.659 271 S N 0.701 116.461 115.700 0.100 0.000 2.381 271 S HA -0.272 4.301 4.470 0.172 0.000 0.230 271 S C 1.262 175.895 174.600 0.055 0.000 1.052 271 S CA 1.867 60.114 58.200 0.078 0.000 1.068 271 S CB -0.324 62.911 63.200 0.058 0.000 0.918 271 S HN 0.441 nan 8.310 nan 0.000 0.448 272 E N 0.256 120.474 120.200 0.029 0.000 2.476 272 E HA 0.159 4.612 4.350 0.172 0.000 0.196 272 E C -0.618 175.986 176.600 0.006 0.000 1.029 272 E CA -0.187 56.225 56.400 0.021 0.000 0.896 272 E CB 0.547 30.263 29.700 0.026 0.000 1.012 272 E HN 0.187 nan 8.360 nan 0.000 0.475 273 V N 1.779 121.697 119.914 0.007 0.000 2.614 273 V HA 0.002 4.225 4.120 0.172 0.000 0.291 273 V C 0.786 176.878 176.094 -0.002 0.000 1.049 273 V CA -0.181 62.118 62.300 -0.001 0.000 1.038 273 V CB 1.480 33.318 31.823 0.024 0.000 0.980 273 V HN 0.125 nan 8.190 nan 0.000 0.481 274 S N 3.356 119.066 115.700 0.016 0.000 2.631 274 S HA -0.089 4.484 4.470 0.172 0.000 0.311 274 S C 1.369 175.926 174.600 -0.071 0.000 1.254 274 S CA -0.139 58.071 58.200 0.016 0.000 1.039 274 S CB 0.185 63.456 63.200 0.119 0.000 0.753 274 S HN 0.830 nan 8.310 nan 0.000 0.494 275 E N 2.558 122.725 120.200 -0.054 0.000 2.110 275 E HA -0.138 4.315 4.350 0.172 0.000 0.193 275 E C 1.500 178.044 176.600 -0.094 0.000 0.988 275 E CA 1.053 57.399 56.400 -0.090 0.000 0.804 275 E CB -0.239 29.436 29.700 -0.043 0.000 0.745 275 E HN 0.605 nan 8.360 nan 0.000 0.458 276 D N 0.693 121.085 120.400 -0.013 0.000 2.104 276 D HA -0.131 4.612 4.640 0.172 0.000 0.194 276 D C 1.866 178.046 176.300 -0.200 0.000 0.994 276 D CA 1.773 55.816 54.000 0.072 0.000 0.830 276 D CB -0.307 40.649 40.800 0.260 0.000 0.959 276 D HN 0.171 nan 8.370 nan 0.000 0.452 277 A N 0.806 123.331 122.820 -0.491 0.000 1.883 277 A HA -0.236 4.187 4.320 0.172 0.000 0.217 277 A C 2.037 179.224 177.584 -0.662 0.000 1.186 277 A CA 1.758 53.181 52.037 -1.024 0.000 0.624 277 A CB -0.431 18.085 19.000 -0.807 0.000 0.822 277 A HN 0.179 nan 8.150 nan 0.000 0.444 278 K N -0.806 119.260 120.400 -0.557 0.000 2.148 278 K HA -0.147 4.276 4.320 0.172 0.000 0.204 278 K C 2.375 178.731 176.600 -0.407 0.000 1.050 278 K CA 1.256 57.059 56.287 -0.806 0.000 0.942 278 K CB -0.132 31.708 32.500 -1.100 0.000 0.724 278 K HN 0.694 nan 8.250 nan 0.000 0.446 279 Q N 1.057 120.704 119.800 -0.255 0.000 2.046 279 Q HA -0.179 4.264 4.340 0.172 0.000 0.200 279 Q C 2.193 178.121 176.000 -0.120 0.000 0.975 279 Q CA 1.094 56.839 55.803 -0.096 0.000 0.836 279 Q CB -0.031 28.718 28.738 0.018 0.000 0.896 279 Q HN 0.177 nan 8.270 nan 0.000 0.428 280 L N 1.161 122.191 121.223 -0.321 0.000 2.013 280 L HA -0.202 4.241 4.340 0.172 0.000 0.212 280 L C 2.138 178.886 176.870 -0.203 0.000 1.073 280 L CA 1.707 56.263 54.840 -0.474 0.000 0.753 280 L CB -0.738 40.796 42.059 -0.875 0.000 0.890 280 L HN 0.344 nan 8.230 nan 0.000 0.432 281 I N -0.753 119.715 120.570 -0.169 0.000 2.208 281 I HA -0.354 3.919 4.170 0.172 0.000 0.245 281 I C 2.650 178.807 176.117 0.066 0.000 1.097 281 I CA 1.414 62.719 61.300 0.008 0.000 1.363 281 I CB -0.315 37.773 38.000 0.148 0.000 1.051 281 I HN 0.277 nan 8.210 nan 0.000 0.413 282 R N 0.315 120.869 120.500 0.090 0.000 2.120 282 R HA -0.100 4.343 4.340 0.172 0.000 0.234 282 R C 2.168 178.503 176.300 0.058 0.000 1.123 282 R CA 1.121 57.272 56.100 0.085 0.000 0.975 282 R CB -0.221 30.140 30.300 0.101 0.000 0.866 282 R HN 0.378 nan 8.270 nan 0.000 0.446 283 L N 0.200 121.449 121.223 0.044 0.000 2.395 283 L HA -0.051 4.392 4.340 0.172 0.000 0.218 283 L C 1.842 178.764 176.870 0.086 0.000 1.130 283 L CA 0.615 55.493 54.840 0.063 0.000 0.826 283 L CB -0.008 42.089 42.059 0.063 0.000 0.941 283 L HN 0.177 nan 8.230 nan 0.000 0.451 284 L N -1.170 120.099 121.223 0.077 0.000 2.408 284 L HA 0.041 4.484 4.340 0.172 0.000 0.215 284 L C 1.703 178.633 176.870 0.100 0.000 1.081 284 L CA 0.284 55.182 54.840 0.097 0.000 0.840 284 L CB 0.179 42.288 42.059 0.083 0.000 1.002 284 L HN 0.198 nan 8.230 nan 0.000 0.468 285 L N -0.418 120.846 121.223 0.069 0.000 2.628 285 L HA 0.114 4.557 4.340 0.172 0.000 0.229 285 L C 0.374 177.343 176.870 0.166 0.000 1.137 285 L CA -0.280 54.614 54.840 0.090 0.000 0.909 285 L CB -0.118 41.921 42.059 -0.034 0.000 1.137 285 L HN 0.018 nan 8.230 nan 0.000 0.470 286 K N 0.736 121.221 120.400 0.141 0.000 2.543 286 K HA -0.082 4.341 4.320 0.172 0.000 0.279 286 K C 1.292 177.977 176.600 0.141 0.000 1.001 286 K CA 0.317 56.675 56.287 0.118 0.000 1.088 286 K CB 0.673 33.236 32.500 0.103 0.000 0.863 286 K HN -0.007 nan 8.250 nan 0.000 0.488 287 T N 1.178 115.790 114.554 0.097 0.000 2.759 287 T HA -0.165 4.288 4.350 0.172 0.000 0.269 287 T C 0.452 175.184 174.700 0.054 0.000 1.042 287 T CA 1.283 63.426 62.100 0.073 0.000 1.140 287 T CB -0.065 68.828 68.868 0.041 0.000 0.864 287 T HN 0.479 nan 8.240 nan 0.000 0.455 288 D N 0.688 121.122 120.400 0.056 0.000 2.347 288 D HA 0.186 4.929 4.640 0.172 0.000 0.235 288 D C -1.818 174.527 176.300 0.075 0.000 1.149 288 D CA -2.574 51.455 54.000 0.049 0.000 0.850 288 D CB 1.618 42.441 40.800 0.038 0.000 1.061 288 D HN -0.003 nan 8.370 nan 0.000 0.487 289 P HA -0.179 nan 4.420 nan 0.000 0.217 289 P C 1.299 178.663 177.300 0.108 0.000 1.151 289 P CA 1.737 64.912 63.100 0.126 0.000 0.849 289 P CB 0.102 31.936 31.700 0.224 0.000 0.787 290 T N -3.551 111.054 114.554 0.085 0.000 3.023 290 T HA -0.025 4.428 4.350 0.172 0.000 0.266 290 T C 1.651 176.390 174.700 0.065 0.000 1.093 290 T CA 0.825 62.966 62.100 0.069 0.000 1.129 290 T CB -0.620 68.278 68.868 0.049 0.000 0.899 290 T HN 0.135 nan 8.240 nan 0.000 0.491 291 E N 0.265 120.505 120.200 0.067 0.000 2.435 291 E HA 0.134 4.587 4.350 0.172 0.000 0.195 291 E C 0.784 177.433 176.600 0.082 0.000 1.029 291 E CA -0.174 56.265 56.400 0.066 0.000 0.865 291 E CB 0.212 29.947 29.700 0.059 0.000 0.833 291 E HN 0.483 nan 8.360 nan 0.000 0.510 292 R N 1.064 121.622 120.500 0.097 0.000 2.590 292 R HA 0.050 4.493 4.340 0.172 0.000 0.274 292 R C -0.279 176.089 176.300 0.114 0.000 1.061 292 R CA -0.565 55.603 56.100 0.115 0.000 1.081 292 R CB 0.398 30.779 30.300 0.136 0.000 0.984 292 R HN -0.016 nan 8.270 nan 0.000 0.448 293 L N 2.253 123.552 121.223 0.127 0.000 2.573 293 L HA -0.078 4.365 4.340 0.172 0.000 0.290 293 L C 1.002 177.963 176.870 0.151 0.000 1.247 293 L CA 1.028 55.956 54.840 0.147 0.000 0.876 293 L CB 0.288 42.459 42.059 0.186 0.000 1.123 293 L HN 0.772 nan 8.230 nan 0.000 0.505 294 T N 0.320 114.964 114.554 0.149 0.000 2.847 294 T HA 0.242 4.695 4.350 0.172 0.000 0.279 294 T C 1.284 176.097 174.700 0.189 0.000 0.984 294 T CA -0.534 61.658 62.100 0.153 0.000 0.988 294 T CB 0.629 69.572 68.868 0.125 0.000 1.040 294 T HN 0.441 nan 8.240 nan 0.000 0.528 295 I N 1.047 121.733 120.570 0.193 0.000 2.264 295 I HA -0.109 4.164 4.170 0.172 0.000 0.248 295 I C 2.389 178.637 176.117 0.218 0.000 1.111 295 I CA 1.889 63.284 61.300 0.158 0.000 1.382 295 I CB -0.956 37.079 38.000 0.059 0.000 1.060 295 I HN 0.906 nan 8.210 nan 0.000 0.418 296 T N 0.253 114.913 114.554 0.176 0.000 2.708 296 T HA -0.220 4.233 4.350 0.172 0.000 0.266 296 T C 1.818 176.618 174.700 0.165 0.000 1.037 296 T CA 1.761 63.952 62.100 0.152 0.000 1.146 296 T CB -0.275 68.660 68.868 0.111 0.000 0.865 296 T HN 0.492 nan 8.240 nan 0.000 0.435 297 Q N -0.123 119.780 119.800 0.171 0.000 2.096 297 Q HA -0.090 4.353 4.340 0.172 0.000 0.204 297 Q C 2.050 178.186 176.000 0.226 0.000 0.982 297 Q CA 1.437 57.343 55.803 0.173 0.000 0.850 297 Q CB -0.380 28.453 28.738 0.159 0.000 0.901 297 Q HN 0.542 nan 8.270 nan 0.000 0.422 298 F N 0.906 120.923 119.950 0.112 0.000 2.102 298 F HA -0.217 4.412 4.527 0.171 0.000 0.298 298 F C 1.988 177.872 175.800 0.140 0.000 1.105 298 F CA 1.228 59.297 58.000 0.114 0.000 1.239 298 F CB -0.003 39.044 39.000 0.078 0.000 0.991 298 F HN 0.013 nan 8.300 nan 0.000 0.474 299 M N 0.365 120.161 119.600 0.327 0.000 2.296 299 M HA -0.133 4.450 4.480 0.172 0.000 0.265 299 M C 1.366 177.720 176.300 0.091 0.000 1.064 299 M CA 1.064 56.484 55.300 0.202 0.000 1.109 299 M CB -1.327 31.407 32.600 0.223 0.000 1.396 299 M HN 0.229 nan 8.290 nan 0.000 0.430 300 N N -0.740 118.020 118.700 0.100 0.000 2.422 300 N HA -0.055 4.788 4.740 0.172 0.000 0.181 300 N C 0.640 176.179 175.510 0.049 0.000 1.080 300 N CA 0.206 53.294 53.050 0.064 0.000 0.893 300 N CB -0.311 38.214 38.487 0.063 0.000 0.973 300 N HN 0.407 nan 8.380 nan 0.000 0.456 301 H N 2.489 121.541 119.070 -0.030 0.000 3.001 301 H HA 0.001 4.661 4.556 0.172 0.000 0.334 301 H C -1.449 173.866 175.328 -0.021 0.000 1.034 301 H CA -0.704 55.323 56.048 -0.035 0.000 1.420 301 H CB 1.492 31.205 29.762 -0.083 0.000 1.405 301 H HN -0.035 nan 8.280 nan 0.000 0.593 302 P HA -0.125 nan 4.420 nan 0.000 0.220 302 P C 1.396 178.756 177.300 0.100 0.000 1.148 302 P CA 0.916 63.987 63.100 -0.048 0.000 0.803 302 P CB -0.143 31.490 31.700 -0.112 0.000 0.782 303 W N 0.064 121.443 121.300 0.132 0.000 2.374 303 W HA -0.133 4.630 4.660 0.171 0.000 0.288 303 W C 1.659 178.149 176.519 -0.050 0.000 1.218 303 W CA 1.297 58.679 57.345 0.061 0.000 1.245 303 W CB -0.219 29.287 29.460 0.076 0.000 1.126 303 W HN -0.193 nan 8.180 nan 0.000 0.545 304 I N -0.604 120.002 120.570 0.060 0.000 2.499 304 I HA -0.127 4.146 4.170 0.172 0.000 0.243 304 I C 2.052 178.111 176.117 -0.097 0.000 1.085 304 I CA 1.229 62.455 61.300 -0.122 0.000 1.422 304 I CB -1.698 36.156 38.000 -0.244 0.000 1.165 304 I HN -0.035 nan 8.210 nan 0.000 0.440 305 N N 1.108 119.784 118.700 -0.040 0.000 2.091 305 N HA -0.219 4.624 4.740 0.172 0.000 0.193 305 N C 1.048 176.526 175.510 -0.054 0.000 1.021 305 N CA 1.435 54.468 53.050 -0.029 0.000 0.862 305 N CB 0.139 38.619 38.487 -0.011 0.000 1.018 305 N HN 0.250 nan 8.380 nan 0.000 0.429 306 Q N -0.295 119.462 119.800 -0.072 0.000 2.404 306 Q HA 0.166 4.609 4.340 0.172 0.000 0.368 306 Q C 0.755 176.659 176.000 -0.159 0.000 0.939 306 Q CA -0.087 55.662 55.803 -0.091 0.000 1.099 306 Q CB 0.669 29.367 28.738 -0.067 0.000 1.284 306 Q HN 0.465 nan 8.270 nan 0.000 0.421 307 S N -0.717 114.856 115.700 -0.212 0.000 2.400 307 S HA -0.168 4.405 4.470 0.172 0.000 0.232 307 S C 1.747 176.173 174.600 -0.289 0.000 1.025 307 S CA 1.067 59.056 58.200 -0.351 0.000 0.993 307 S CB -0.137 62.855 63.200 -0.347 0.000 0.808 307 S HN 0.391 nan 8.310 nan 0.000 0.478 308 M N 0.685 120.174 119.600 -0.184 0.000 2.562 308 M HA 0.173 4.756 4.480 0.172 0.000 0.257 308 M C 1.575 177.799 176.300 -0.127 0.000 1.099 308 M CA 0.440 55.654 55.300 -0.144 0.000 1.099 308 M CB -0.051 32.490 32.600 -0.099 0.000 1.427 308 M HN 0.184 nan 8.290 nan 0.000 0.489 309 V N -0.446 119.392 119.914 -0.127 0.000 3.506 309 V HA 0.054 4.277 4.120 0.172 0.000 0.263 309 V C 0.932 176.961 176.094 -0.108 0.000 1.203 309 V CA 0.152 62.393 62.300 -0.098 0.000 1.133 309 V CB 0.294 32.073 31.823 -0.074 0.000 0.802 309 V HN 0.086 nan 8.190 nan 0.000 0.459 310 V N 2.627 122.439 119.914 -0.170 0.000 2.720 310 V HA 0.033 4.256 4.120 0.172 0.000 0.307 310 V C -1.944 174.079 176.094 -0.119 0.000 1.071 310 V CA -0.847 61.346 62.300 -0.177 0.000 1.199 310 V CB 0.261 31.840 31.823 -0.408 0.000 0.900 310 V HN 0.354 nan 8.190 nan 0.000 0.494 311 P HA 0.003 nan 4.420 nan 0.000 0.262 311 P C -0.025 177.230 177.300 -0.075 0.000 1.182 311 P CA 0.292 63.364 63.100 -0.047 0.000 0.761 311 P CB 0.257 31.950 31.700 -0.011 0.000 0.795 312 Q N 1.725 121.479 119.800 -0.077 0.000 2.283 312 Q HA 0.004 4.447 4.340 0.172 0.000 0.223 312 Q C 0.147 176.097 176.000 -0.083 0.000 0.918 312 Q CA 0.010 55.758 55.803 -0.092 0.000 0.952 312 Q CB -0.620 28.072 28.738 -0.076 0.000 1.030 312 Q HN 0.409 nan 8.270 nan 0.000 0.452 313 T N 0.742 115.252 114.554 -0.073 0.000 2.814 313 T HA 0.253 4.706 4.350 0.172 0.000 0.297 313 T C -2.423 172.232 174.700 -0.075 0.000 0.956 313 T CA -1.993 60.074 62.100 -0.056 0.000 1.123 313 T CB 0.817 69.667 68.868 -0.030 0.000 0.902 313 T HN 0.130 nan 8.240 nan 0.000 0.528 314 P HA 0.161 nan 4.420 nan 0.000 0.266 314 P C -0.608 176.681 177.300 -0.017 0.000 1.215 314 P CA -0.548 62.523 63.100 -0.048 0.000 0.763 314 P CB 0.447 32.126 31.700 -0.036 0.000 0.806 315 L N 4.124 125.339 121.223 -0.013 0.000 2.431 315 L HA 0.246 4.689 4.340 0.172 0.000 0.260 315 L C 1.796 178.742 176.870 0.126 0.000 1.098 315 L CA -0.324 54.545 54.840 0.048 0.000 0.800 315 L CB -0.612 41.449 42.059 0.002 0.000 1.210 315 L HN 0.394 nan 8.230 nan 0.000 0.465 316 H N -0.945 118.090 119.070 -0.059 0.000 2.547 316 H HA 0.048 4.706 4.556 0.169 0.000 0.266 316 H C 1.477 176.807 175.328 0.004 0.000 0.988 316 H CA 0.699 56.734 56.048 -0.023 0.000 1.147 316 H CB -0.128 29.615 29.762 -0.031 0.000 1.365 316 H HN 0.644 nan 8.280 nan 0.000 0.589 317 T N -0.028 114.611 114.554 0.142 0.000 2.622 317 T HA -0.227 4.226 4.350 0.172 0.000 0.266 317 T C 2.453 177.166 174.700 0.023 0.000 1.047 317 T CA 1.549 63.705 62.100 0.094 0.000 1.159 317 T CB -0.513 68.471 68.868 0.194 0.000 0.863 317 T HN 0.502 nan 8.240 nan 0.000 0.422 318 A N 1.578 124.391 122.820 -0.011 0.000 1.883 318 A HA -0.170 4.253 4.320 0.172 0.000 0.217 318 A C 2.322 179.879 177.584 -0.046 0.000 1.186 318 A CA 2.147 54.137 52.037 -0.079 0.000 0.624 318 A CB -0.747 18.204 19.000 -0.082 0.000 0.822 318 A HN 0.431 nan 8.150 nan 0.000 0.444 319 R N -0.611 119.880 120.500 -0.014 0.000 2.094 319 R HA -0.148 4.295 4.340 0.172 0.000 0.239 319 R C 2.005 178.315 176.300 0.017 0.000 1.137 319 R CA 2.110 58.204 56.100 -0.010 0.000 0.943 319 R CB -0.510 29.776 30.300 -0.024 0.000 0.850 319 R HN 0.329 nan 8.270 nan 0.000 0.433 320 V N 0.810 120.761 119.914 0.062 0.000 2.307 320 V HA -0.233 3.990 4.120 0.172 0.000 0.245 320 V C 2.264 178.394 176.094 0.060 0.000 1.045 320 V CA 1.288 63.650 62.300 0.104 0.000 1.024 320 V CB -0.506 31.438 31.823 0.201 0.000 0.651 320 V HN 0.270 nan 8.190 nan 0.000 0.449 321 L N -0.109 121.115 121.223 0.001 0.000 2.013 321 L HA -0.210 4.233 4.340 0.172 0.000 0.212 321 L C 2.623 179.438 176.870 -0.092 0.000 1.073 321 L CA 1.852 56.635 54.840 -0.095 0.000 0.753 321 L CB -1.320 40.620 42.059 -0.197 0.000 0.890 321 L HN 0.373 nan 8.230 nan 0.000 0.432 322 Q N -0.434 119.323 119.800 -0.071 0.000 2.002 322 Q HA -0.228 4.215 4.340 0.172 0.000 0.204 322 Q C 2.158 178.138 176.000 -0.032 0.000 0.988 322 Q CA 1.720 57.489 55.803 -0.056 0.000 0.843 322 Q CB -0.277 28.432 28.738 -0.048 0.000 0.908 322 Q HN 0.609 nan 8.270 nan 0.000 0.420 323 E N 0.549 120.741 120.200 -0.012 0.000 2.070 323 E HA -0.171 4.282 4.350 0.172 0.000 0.197 323 E C 0.788 177.374 176.600 -0.022 0.000 1.004 323 E CA 1.270 57.666 56.400 -0.007 0.000 0.805 323 E CB 0.029 29.739 29.700 0.016 0.000 0.744 323 E HN 0.381 nan 8.360 nan 0.000 0.451 324 D N 0.102 120.505 120.400 0.006 0.000 2.388 324 D HA -0.025 4.718 4.640 0.172 0.000 0.221 324 D C 1.253 177.569 176.300 0.026 0.000 1.133 324 D CA 0.127 54.128 54.000 0.001 0.000 0.831 324 D CB 0.098 40.969 40.800 0.119 0.000 0.962 324 D HN 0.285 nan 8.370 nan 0.000 0.502 325 K N 0.813 121.217 120.400 0.006 0.000 2.228 325 K HA -0.218 4.205 4.320 0.172 0.000 0.205 325 K C 0.794 177.446 176.600 0.087 0.000 1.045 325 K CA 1.260 57.572 56.287 0.040 0.000 0.931 325 K CB -0.027 32.464 32.500 -0.016 0.000 0.727 325 K HN -0.174 nan 8.250 nan 0.000 0.458 326 D N 0.784 121.169 120.400 -0.023 0.000 2.219 326 D HA -0.088 4.655 4.640 0.172 0.000 0.205 326 D C 0.966 177.301 176.300 0.058 0.000 0.970 326 D CA 1.063 55.036 54.000 -0.045 0.000 0.851 326 D CB -0.067 40.627 40.800 -0.177 0.000 0.943 326 D HN 0.590 nan 8.370 nan 0.000 0.488 327 H N -1.808 117.346 119.070 0.141 0.000 2.549 327 H HA 0.082 4.660 4.556 0.037 0.000 0.279 327 H C 1.507 176.940 175.328 0.175 0.000 1.018 327 H CA -0.525 55.601 56.048 0.130 0.000 1.175 327 H CB 0.401 30.225 29.762 0.103 0.000 1.485 327 H HN 0.196 nan 8.280 nan 0.000 0.543 328 W N 2.210 123.580 121.300 0.117 0.000 2.358 328 W HA -0.200 4.549 4.660 0.149 0.000 0.303 328 W C 0.691 177.255 176.519 0.076 0.000 1.208 328 W CA 1.429 58.818 57.345 0.073 0.000 1.274 328 W CB 0.041 29.526 29.460 0.041 0.000 1.138 328 W HN 0.252 nan 8.180 nan 0.000 0.515 329 D N 0.356 120.774 120.400 0.029 0.000 2.123 329 D HA -0.203 4.540 4.640 0.172 0.000 0.196 329 D C 1.919 178.148 176.300 -0.118 0.000 0.992 329 D CA 1.804 55.759 54.000 -0.075 0.000 0.833 329 D CB -0.491 40.336 40.800 0.045 0.000 0.954 329 D HN 0.380 nan 8.370 nan 0.000 0.455 330 E N -0.060 120.118 120.200 -0.036 0.000 2.051 330 E HA -0.114 4.339 4.350 0.172 0.000 0.192 330 E C 2.311 178.875 176.600 -0.062 0.000 0.991 330 E CA 0.626 57.009 56.400 -0.029 0.000 0.799 330 E CB 0.067 29.774 29.700 0.012 0.000 0.748 330 E HN 0.051 nan 8.360 nan 0.000 0.449 331 V N 1.784 121.639 119.914 -0.098 0.000 2.252 331 V HA -0.341 3.881 4.120 0.172 0.000 0.249 331 V C 2.167 178.124 176.094 -0.228 0.000 1.056 331 V CA 1.989 64.218 62.300 -0.119 0.000 1.022 331 V CB -0.482 31.181 31.823 -0.266 0.000 0.641 331 V HN 0.225 nan 8.190 nan 0.000 0.445 332 K N -0.365 119.721 120.400 -0.523 0.000 2.032 332 K HA -0.258 4.165 4.320 0.172 0.000 0.209 332 K C 2.200 178.695 176.600 -0.176 0.000 1.048 332 K CA 2.021 58.068 56.287 -0.400 0.000 0.927 332 K CB -0.228 31.999 32.500 -0.454 0.000 0.712 332 K HN 0.478 nan 8.250 nan 0.000 0.441 333 E N 0.588 120.703 120.200 -0.141 0.000 2.150 333 E HA -0.172 4.281 4.350 0.172 0.000 0.193 333 E C 1.843 178.381 176.600 -0.104 0.000 0.985 333 E CA 1.336 57.682 56.400 -0.090 0.000 0.814 333 E CB 0.148 29.810 29.700 -0.063 0.000 0.752 333 E HN 0.408 nan 8.360 nan 0.000 0.466 334 E N 0.066 120.198 120.200 -0.114 0.000 2.230 334 E HA -0.140 4.313 4.350 0.172 0.000 0.192 334 E C 2.054 178.426 176.600 -0.381 0.000 0.987 334 E CA 0.526 56.798 56.400 -0.214 0.000 0.841 334 E CB -0.224 29.368 29.700 -0.180 0.000 0.783 334 E HN 0.248 nan 8.360 nan 0.000 0.481 335 M N 1.459 120.911 119.600 -0.247 0.000 2.086 335 M HA -0.133 4.450 4.480 0.172 0.000 0.261 335 M C 2.081 178.331 176.300 -0.083 0.000 1.067 335 M CA 1.755 56.968 55.300 -0.146 0.000 1.116 335 M CB -0.136 32.535 32.600 0.119 0.000 1.348 335 M HN 0.049 nan 8.290 nan 0.000 0.407 336 T N -0.226 114.282 114.554 -0.076 0.000 2.665 336 T HA -0.195 4.258 4.350 0.172 0.000 0.268 336 T C 1.865 176.494 174.700 -0.119 0.000 1.035 336 T CA 1.965 64.023 62.100 -0.070 0.000 1.151 336 T CB -0.414 68.429 68.868 -0.042 0.000 0.862 336 T HN 0.533 nan 8.240 nan 0.000 0.438 337 S N 0.739 116.357 115.700 -0.137 0.000 2.356 337 S HA -0.104 4.469 4.470 0.172 0.000 0.223 337 S C 2.419 176.901 174.600 -0.197 0.000 1.032 337 S CA 1.489 59.597 58.200 -0.154 0.000 1.005 337 S CB -0.618 62.495 63.200 -0.146 0.000 0.867 337 S HN 0.524 nan 8.310 nan 0.000 0.449 338 A N 1.354 124.028 122.820 -0.243 0.000 1.892 338 A HA -0.043 4.380 4.320 0.172 0.000 0.218 338 A C 2.259 179.645 177.584 -0.330 0.000 1.188 338 A CA 1.765 53.624 52.037 -0.297 0.000 0.631 338 A CB -0.901 17.930 19.000 -0.282 0.000 0.822 338 A HN 0.595 nan 8.150 nan 0.000 0.447 339 L N -1.096 119.986 121.223 -0.234 0.000 2.109 339 L HA -0.122 4.321 4.340 0.172 0.000 0.207 339 L C 3.086 179.789 176.870 -0.279 0.000 1.086 339 L CA 0.860 55.561 54.840 -0.231 0.000 0.760 339 L CB -0.509 41.482 42.059 -0.113 0.000 0.910 339 L HN 0.436 nan 8.230 nan 0.000 0.437 340 A N -0.421 122.236 122.820 -0.273 0.000 1.877 340 A HA -0.223 4.200 4.320 0.172 0.000 0.216 340 A C 2.366 179.826 177.584 -0.207 0.000 1.186 340 A CA 2.371 54.241 52.037 -0.278 0.000 0.620 340 A CB -1.021 17.849 19.000 -0.216 0.000 0.822 340 A HN 0.335 nan 8.150 nan 0.000 0.443 341 T N 0.261 114.700 114.554 -0.192 0.000 2.653 341 T HA -0.240 4.213 4.350 0.172 0.000 0.268 341 T C 1.818 176.421 174.700 -0.160 0.000 1.035 341 T CA 2.149 64.148 62.100 -0.168 0.000 1.154 341 T CB -0.390 68.367 68.868 -0.186 0.000 0.862 341 T HN 0.486 nan 8.240 nan 0.000 0.441 342 M N -0.040 119.434 119.600 -0.211 0.000 2.460 342 M HA 0.038 4.621 4.480 0.172 0.000 0.263 342 M C 2.197 178.479 176.300 -0.030 0.000 1.071 342 M CA 1.142 56.358 55.300 -0.141 0.000 1.096 342 M CB -0.112 32.309 32.600 -0.298 0.000 1.408 342 M HN 0.052 nan 8.290 nan 0.000 0.463 343 R N 0.342 120.779 120.500 -0.105 0.000 2.280 343 R HA 0.093 4.536 4.340 0.172 0.000 0.195 343 R C 0.562 176.838 176.300 -0.040 0.000 0.935 343 R CA 0.010 56.067 56.100 -0.072 0.000 1.033 343 R CB 0.104 30.300 30.300 -0.173 0.000 0.964 343 R HN 0.300 nan 8.270 nan 0.000 0.489 344 V N 0.102 119.981 119.914 -0.058 0.000 2.673 344 V HA -0.024 4.199 4.120 0.172 0.000 0.303 344 V C 0.988 177.032 176.094 -0.082 0.000 1.046 344 V CA -0.144 62.127 62.300 -0.048 0.000 1.126 344 V CB 1.238 33.036 31.823 -0.040 0.000 0.934 344 V HN 0.025 nan 8.190 nan 0.000 0.487 345 D N 2.969 123.316 120.400 -0.087 0.000 2.106 345 D HA -0.117 4.626 4.640 0.172 0.000 0.191 345 D C 0.080 176.069 176.300 -0.518 0.000 0.997 345 D CA 1.890 55.749 54.000 -0.235 0.000 0.834 345 D CB -0.065 40.673 40.800 -0.103 0.000 0.956 345 D HN 0.775 nan 8.370 nan 0.000 0.448 346 Y N -0.353 119.914 120.300 -0.055 0.000 2.361 346 Y HA 0.395 5.047 4.550 0.171 0.000 0.337 346 Y C -0.326 175.535 175.900 -0.065 0.000 0.965 346 Y CA -1.198 56.862 58.100 -0.067 0.000 1.091 346 Y CB 1.928 40.356 38.460 -0.053 0.000 1.182 346 Y HN -0.225 nan 8.280 nan 0.000 0.450 347 D N 1.453 121.880 120.400 0.045 0.000 2.374 347 D HA 0.244 4.987 4.640 0.172 0.000 0.239 347 D C -0.728 175.578 176.300 0.011 0.000 0.991 347 D CA -0.651 53.350 54.000 0.003 0.000 0.960 347 D CB 1.277 42.045 40.800 -0.054 0.000 1.284 347 D HN 0.613 nan 8.370 nan 0.000 0.512 348 Q N -0.171 119.623 119.800 -0.010 0.000 2.584 348 Q HA 0.328 4.771 4.340 0.172 0.000 0.235 348 Q C -0.555 175.431 176.000 -0.023 0.000 1.079 348 Q CA -0.508 55.286 55.803 -0.015 0.000 0.977 348 Q CB 0.626 29.350 28.738 -0.023 0.000 1.293 348 Q HN 0.211 nan 8.270 nan 0.000 0.553 349 V N 0.000 119.901 119.914 -0.022 0.000 2.409 349 V HA 0.000 4.223 4.120 0.172 0.000 0.244 349 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 349 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 349 V HN 0.000 nan 8.190 nan 0.000 0.556