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 2nzv_1_G DATA FIRST_RESID 58 DATA SEQUENCE KKTTTVGVII PDISNIFYAE LARGIEDIAT MYKYNIILSN SDQNQDKELH DATA SEQUENCE LLNNMLGKQV DGIIFMSGNV TEEHVEELKK SPVPVVLAAS IESTNQIPSV DATA SEQUENCE TIDYEQAAFD AVQSLIDSGH KNIAFVSGTL EEPINHAKKV KGYKRALTES DATA SEQUENCE GLPVRDSYIV EGDYTYDSGI EAVEKLLEED EKPTAIFVGT DEMALGVIHG DATA SEQUENCE AQDRGLNVPN DLEIIGFDNT RLSTMVRPQL TSVVQPMYDI GAVAMRLLTK DATA SEQUENCE YMNKETVDSS IVQLPHRIEF RQSTK 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 58 K HA 0.000 nan 4.320 nan 0.000 0.191 58 K C 0.000 176.604 176.600 0.007 0.000 0.988 58 K CA 0.000 56.290 56.287 0.005 0.000 0.838 58 K CB 0.000 32.506 32.500 0.011 0.000 1.064 59 K N 0.246 120.651 120.400 0.009 0.000 2.202 59 K HA 0.200 4.520 4.320 -0.000 0.000 0.238 59 K C 1.004 177.602 176.600 -0.003 0.000 1.070 59 K CA 1.130 57.425 56.287 0.013 0.000 0.859 59 K CB 0.277 32.789 32.500 0.019 0.000 1.140 59 K HN 0.386 nan 8.250 nan 0.000 0.515 60 T N -4.950 109.602 114.554 -0.004 0.000 3.041 60 T HA 0.093 4.443 4.350 -0.000 0.000 0.276 60 T C -0.011 174.661 174.700 -0.046 0.000 0.948 60 T CA 0.157 62.248 62.100 -0.015 0.000 0.885 60 T CB -0.243 68.629 68.868 0.006 0.000 1.175 60 T HN 0.496 nan 8.240 nan 0.000 0.529 61 T N 1.566 116.060 114.554 -0.101 0.000 5.221 61 T HA -0.187 4.163 4.350 -0.000 0.000 0.299 61 T C 0.252 174.909 174.700 -0.073 0.000 1.489 61 T CA 1.307 63.254 62.100 -0.255 0.000 2.593 61 T CB -3.047 65.680 68.868 -0.235 0.000 1.859 61 T HN 1.120 nan 8.240 nan 0.000 0.982 62 T N -1.040 113.550 114.554 0.060 0.000 2.930 62 T HA 0.644 4.994 4.350 -0.000 0.000 0.313 62 T C -0.111 174.677 174.700 0.147 0.000 1.019 62 T CA -0.701 61.465 62.100 0.109 0.000 1.004 62 T CB 1.478 70.376 68.868 0.050 0.000 0.987 62 T HN 0.487 nan 8.240 nan 0.000 0.456 63 V N 1.934 121.959 119.914 0.185 0.000 2.567 63 V HA 0.878 4.998 4.120 -0.000 0.000 0.289 63 V C 1.022 177.146 176.094 0.050 0.000 1.049 63 V CA -0.713 61.650 62.300 0.104 0.000 0.969 63 V CB 0.970 32.817 31.823 0.040 0.000 0.995 63 V HN 1.100 nan 8.190 nan 0.000 0.471 64 G N 1.739 110.557 108.800 0.030 0.000 2.412 64 G HA2 0.641 4.601 3.960 -0.000 0.000 0.318 64 G HA3 0.641 4.601 3.960 -0.000 0.000 0.318 64 G C -0.566 174.336 174.900 0.004 0.000 1.146 64 G CA -0.294 44.815 45.100 0.015 0.000 0.882 64 G HN 1.614 nan 8.290 nan 0.000 0.501 65 V N -0.161 119.745 119.914 -0.012 0.000 2.623 65 V HA 0.719 4.839 4.120 -0.000 0.000 0.304 65 V C -0.633 175.422 176.094 -0.064 0.000 1.054 65 V CA -1.063 61.218 62.300 -0.032 0.000 0.882 65 V CB 1.469 33.264 31.823 -0.047 0.000 1.002 65 V HN 0.608 nan 8.190 nan 0.000 0.424 66 I N 6.344 126.852 120.570 -0.104 0.000 2.354 66 I HA 0.545 4.715 4.170 -0.000 0.000 0.286 66 I C -0.326 175.595 176.117 -0.326 0.000 1.007 66 I CA -0.327 60.855 61.300 -0.196 0.000 1.167 66 I CB 1.619 39.488 38.000 -0.218 0.000 1.320 66 I HN 0.660 nan 8.210 nan 0.000 0.458 67 I N 7.649 128.040 120.570 -0.298 0.000 2.797 67 I HA 0.415 4.585 4.170 -0.000 0.000 0.307 67 I C -1.952 173.888 176.117 -0.462 0.000 1.033 67 I CA -2.385 58.667 61.300 -0.414 0.000 1.071 67 I CB 3.240 41.047 38.000 -0.321 0.000 1.255 67 I HN 0.261 nan 8.210 nan 0.000 0.445 68 P HA 0.016 nan 4.420 nan 0.000 0.214 68 P C -1.087 176.046 177.300 -0.279 0.000 1.162 68 P CA 1.036 63.862 63.100 -0.457 0.000 0.871 68 P CB 0.232 31.647 31.700 -0.476 0.000 0.783 69 D N -1.518 118.710 120.400 -0.285 0.000 2.452 69 D HA 0.118 4.757 4.640 -0.000 0.000 0.226 69 D C 0.187 176.512 176.300 0.040 0.000 1.366 69 D CA -0.364 53.604 54.000 -0.054 0.000 0.986 69 D CB 0.316 41.143 40.800 0.045 0.000 1.420 69 D HN -0.212 nan 8.370 nan 0.000 0.583 70 I N 0.706 121.282 120.570 0.011 0.000 3.334 70 I HA 0.128 4.298 4.170 -0.000 0.000 0.282 70 I C 0.942 177.105 176.117 0.077 0.000 1.313 70 I CA 0.372 61.706 61.300 0.058 0.000 1.396 70 I CB -0.627 37.383 38.000 0.018 0.000 1.054 70 I HN 0.147 nan 8.210 nan 0.000 0.495 71 S N 0.547 116.293 115.700 0.077 0.000 2.710 71 S HA 0.154 4.624 4.470 -0.000 0.000 0.224 71 S C 0.628 175.282 174.600 0.091 0.000 0.948 71 S CA -0.272 57.968 58.200 0.067 0.000 0.949 71 S CB -0.906 62.325 63.200 0.051 0.000 0.778 71 S HN 0.558 nan 8.310 nan 0.000 0.498 72 N N 1.111 119.894 118.700 0.138 0.000 2.392 72 N HA 0.331 5.071 4.740 -0.000 0.000 0.283 72 N C 0.772 176.365 175.510 0.137 0.000 1.003 72 N CA -0.493 52.648 53.050 0.151 0.000 0.892 72 N CB 0.814 39.443 38.487 0.238 0.000 1.193 72 N HN -0.098 nan 8.380 nan 0.000 0.487 73 I N 3.136 123.766 120.570 0.100 0.000 2.091 73 I HA -0.312 3.857 4.170 -0.000 0.000 0.240 73 I C 2.049 178.219 176.117 0.089 0.000 1.046 73 I CA 1.507 62.857 61.300 0.083 0.000 1.306 73 I CB -0.803 37.242 38.000 0.076 0.000 1.018 73 I HN 0.565 nan 8.210 nan 0.000 0.404 74 F N 0.474 120.383 119.950 -0.068 0.000 2.043 74 F HA -0.326 4.201 4.527 -0.000 0.000 0.297 74 F C 2.511 178.257 175.800 -0.090 0.000 1.121 74 F CA 1.805 59.722 58.000 -0.138 0.000 1.199 74 F CB -0.587 38.224 39.000 -0.316 0.000 0.968 74 F HN -0.021 nan 8.300 nan 0.000 0.478 75 Y N 0.303 120.680 120.300 0.128 0.000 2.242 75 Y HA -0.062 4.488 4.550 -0.000 0.000 0.291 75 Y C 2.534 178.391 175.900 -0.072 0.000 1.137 75 Y CA 0.884 58.983 58.100 -0.001 0.000 1.181 75 Y CB -1.422 37.090 38.460 0.087 0.000 0.989 75 Y HN 0.200 nan 8.280 nan 0.000 0.527 76 A N -0.342 122.556 122.820 0.130 0.000 1.897 76 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 76 A C 2.222 179.816 177.584 0.017 0.000 1.181 76 A CA 1.467 53.541 52.037 0.062 0.000 0.620 76 A CB -0.473 18.566 19.000 0.064 0.000 0.821 76 A HN 0.270 nan 8.150 nan 0.000 0.443 77 E N -0.070 120.123 120.200 -0.012 0.000 2.118 77 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 77 E C 1.916 178.487 176.600 -0.047 0.000 0.992 77 E CA 1.044 57.435 56.400 -0.016 0.000 0.804 77 E CB -0.251 29.415 29.700 -0.058 0.000 0.741 77 E HN 0.628 nan 8.360 nan 0.000 0.458 78 L N -0.246 120.890 121.223 -0.145 0.000 2.095 78 L HA -0.074 4.266 4.340 -0.000 0.000 0.204 78 L C 2.457 179.253 176.870 -0.124 0.000 1.080 78 L CA 1.050 55.789 54.840 -0.169 0.000 0.759 78 L CB -0.322 41.611 42.059 -0.209 0.000 0.914 78 L HN 0.056 nan 8.230 nan 0.000 0.439 79 A N -0.101 122.681 122.820 -0.064 0.000 1.986 79 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 79 A C 2.267 179.809 177.584 -0.071 0.000 1.171 79 A CA 2.046 54.049 52.037 -0.056 0.000 0.640 79 A CB -0.518 18.470 19.000 -0.020 0.000 0.811 79 A HN 0.349 nan 8.150 nan 0.000 0.451 80 R N -0.070 120.404 120.500 -0.044 0.000 2.090 80 R HA 0.005 4.345 4.340 -0.000 0.000 0.228 80 R C 2.113 178.302 176.300 -0.184 0.000 1.110 80 R CA 1.753 57.853 56.100 0.001 0.000 0.973 80 R CB -1.183 29.205 30.300 0.146 0.000 0.869 80 R HN 0.361 nan 8.270 nan 0.000 0.440 81 G N 1.247 109.735 108.800 -0.521 0.000 2.433 81 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 81 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 81 G C 1.251 175.796 174.900 -0.591 0.000 1.186 81 G CA 0.905 45.237 45.100 -1.280 0.000 0.779 81 G HN 0.191 nan 8.290 nan 0.000 0.543 82 I N 1.424 121.793 120.570 -0.335 0.000 2.044 82 I HA -0.227 3.943 4.170 -0.000 0.000 0.234 82 I C 2.489 178.511 176.117 -0.157 0.000 1.031 82 I CA 1.869 63.043 61.300 -0.209 0.000 1.305 82 I CB -1.501 36.418 38.000 -0.136 0.000 1.026 82 I HN 0.263 nan 8.210 nan 0.000 0.392 83 E N 1.609 121.747 120.200 -0.103 0.000 2.103 83 E HA -0.304 4.046 4.350 -0.000 0.000 0.229 83 E C 1.785 178.372 176.600 -0.022 0.000 1.061 83 E CA 2.453 58.829 56.400 -0.039 0.000 0.916 83 E CB -0.462 29.232 29.700 -0.010 0.000 0.806 83 E HN 0.427 nan 8.360 nan 0.000 0.489 84 D N -0.862 119.532 120.400 -0.011 0.000 2.200 84 D HA -0.210 4.430 4.640 -0.000 0.000 0.192 84 D C 1.917 178.238 176.300 0.035 0.000 1.008 84 D CA 1.688 55.717 54.000 0.049 0.000 0.872 84 D CB -0.311 40.580 40.800 0.152 0.000 0.923 84 D HN 0.265 nan 8.370 nan 0.000 0.447 85 I N 0.394 120.933 120.570 -0.052 0.000 2.400 85 I HA -0.022 4.148 4.170 -0.000 0.000 0.248 85 I C 2.316 178.400 176.117 -0.054 0.000 1.109 85 I CA 0.484 61.744 61.300 -0.068 0.000 1.425 85 I CB -0.659 37.223 38.000 -0.197 0.000 1.094 85 I HN -0.082 nan 8.210 nan 0.000 0.425 86 A N -0.655 122.126 122.820 -0.065 0.000 2.070 86 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 86 A C 2.379 180.051 177.584 0.146 0.000 1.159 86 A CA 2.264 54.304 52.037 0.005 0.000 0.656 86 A CB -1.040 17.960 19.000 -0.001 0.000 0.800 86 A HN 0.400 nan 8.150 nan 0.000 0.453 87 T N -0.687 113.935 114.554 0.114 0.000 2.698 87 T HA -0.117 4.233 4.350 -0.000 0.000 0.260 87 T C 1.902 176.714 174.700 0.187 0.000 1.044 87 T CA 1.433 63.612 62.100 0.131 0.000 1.149 87 T CB -0.286 68.637 68.868 0.092 0.000 0.864 87 T HN 0.513 nan 8.240 nan 0.000 0.419 88 M N 0.073 119.804 119.600 0.217 0.000 2.252 88 M HA -0.172 4.308 4.480 -0.000 0.000 0.257 88 M C 0.343 176.881 176.300 0.398 0.000 1.077 88 M CA 1.804 57.280 55.300 0.295 0.000 1.066 88 M CB -0.153 32.663 32.600 0.360 0.000 1.380 88 M HN 0.419 nan 8.290 nan 0.000 0.412 89 Y N 0.587 120.957 120.300 0.116 0.000 2.720 89 Y HA 0.177 4.727 4.550 -0.000 0.000 0.268 89 Y C 0.099 176.162 175.900 0.271 0.000 1.142 89 Y CA -0.931 57.284 58.100 0.191 0.000 1.193 89 Y CB 0.062 38.646 38.460 0.208 0.000 1.176 89 Y HN 0.241 nan 8.280 nan 0.000 0.542 90 K N -1.131 119.429 120.400 0.267 0.000 4.075 90 K HA -0.285 4.035 4.320 -0.000 0.000 0.278 90 K C -1.700 174.945 176.600 0.075 0.000 0.862 90 K CA 0.959 57.325 56.287 0.131 0.000 0.762 90 K CB -2.367 30.149 32.500 0.027 0.000 1.660 90 K HN 0.362 nan 8.250 nan 0.000 0.437 91 Y N 0.702 121.045 120.300 0.071 0.000 2.391 91 Y HA 0.353 4.903 4.550 -0.000 0.000 0.341 91 Y C 0.418 176.336 175.900 0.030 0.000 0.965 91 Y CA -1.090 57.039 58.100 0.049 0.000 1.067 91 Y CB 2.022 40.512 38.460 0.050 0.000 1.199 91 Y HN 0.306 nan 8.280 nan 0.000 0.450 92 N N 2.790 121.570 118.700 0.133 0.000 2.515 92 N HA 0.560 5.300 4.740 -0.000 0.000 0.279 92 N C -1.179 174.388 175.510 0.095 0.000 1.164 92 N CA -0.628 52.473 53.050 0.085 0.000 0.982 92 N CB 1.084 39.597 38.487 0.043 0.000 1.170 92 N HN 0.474 nan 8.380 nan 0.000 0.474 93 I N -1.541 119.064 120.570 0.058 0.000 2.693 93 I HA 0.554 4.724 4.170 -0.000 0.000 0.303 93 I C -0.907 175.224 176.117 0.023 0.000 1.025 93 I CA -0.568 60.755 61.300 0.039 0.000 1.086 93 I CB 1.427 39.437 38.000 0.017 0.000 1.268 93 I HN 0.406 nan 8.210 nan 0.000 0.440 94 I N 5.554 126.132 120.570 0.014 0.000 2.537 94 I HA 0.292 4.462 4.170 -0.000 0.000 0.276 94 I C -0.890 175.222 176.117 -0.008 0.000 1.063 94 I CA -0.609 60.694 61.300 0.005 0.000 1.144 94 I CB 1.447 39.452 38.000 0.008 0.000 1.252 94 I HN 0.526 nan 8.210 nan 0.000 0.480 95 L N 5.230 126.445 121.223 -0.014 0.000 2.395 95 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 95 L C -0.066 176.784 176.870 -0.033 0.000 1.133 95 L CA 0.729 55.552 54.840 -0.029 0.000 0.812 95 L CB 1.492 43.533 42.059 -0.030 0.000 1.125 95 L HN 0.511 nan 8.230 nan 0.000 0.452 96 S N 3.566 119.235 115.700 -0.052 0.000 2.562 96 S HA 0.524 4.994 4.470 -0.000 0.000 0.274 96 S C -1.135 173.415 174.600 -0.083 0.000 1.160 96 S CA -0.890 57.279 58.200 -0.051 0.000 0.933 96 S CB 0.681 63.859 63.200 -0.037 0.000 1.100 96 S HN 0.817 nan 8.310 nan 0.000 0.468 97 N N 1.368 120.023 118.700 -0.075 0.000 2.493 97 N HA 0.325 5.065 4.740 -0.000 0.000 0.275 97 N C 0.590 176.047 175.510 -0.088 0.000 1.186 97 N CA -0.069 52.919 53.050 -0.103 0.000 0.978 97 N CB 1.631 40.072 38.487 -0.077 0.000 1.184 97 N HN 0.684 nan 8.380 nan 0.000 0.487 98 S N -1.185 114.447 115.700 -0.113 0.000 2.687 98 S HA 0.050 4.520 4.470 -0.000 0.000 0.247 98 S C -0.076 174.494 174.600 -0.049 0.000 1.050 98 S CA -0.210 57.946 58.200 -0.072 0.000 1.063 98 S CB 0.300 63.444 63.200 -0.094 0.000 1.039 98 S HN 0.464 nan 8.310 nan 0.000 0.580 99 D N 2.588 122.951 120.400 -0.062 0.000 2.737 99 D HA -0.143 4.497 4.640 -0.000 0.000 0.233 99 D C -0.398 175.898 176.300 -0.005 0.000 1.155 99 D CA 1.158 55.143 54.000 -0.025 0.000 0.667 99 D CB -1.365 39.432 40.800 -0.006 0.000 1.060 99 D HN 0.551 nan 8.370 nan 0.000 0.427 100 Q N -1.483 118.304 119.800 -0.021 0.000 2.435 100 Q HA -0.270 4.070 4.340 -0.000 0.000 0.312 100 Q C -0.109 175.914 176.000 0.037 0.000 1.333 100 Q CA 0.868 56.679 55.803 0.014 0.000 0.883 100 Q CB -1.745 27.020 28.738 0.045 0.000 1.170 100 Q HN 0.649 nan 8.270 nan 0.000 0.443 101 N N 0.534 119.257 118.700 0.038 0.000 2.558 101 N HA 0.096 4.836 4.740 -0.000 0.000 0.242 101 N C 0.892 176.457 175.510 0.092 0.000 0.979 101 N CA -0.037 53.044 53.050 0.052 0.000 0.931 101 N CB 0.864 39.369 38.487 0.031 0.000 1.122 101 N HN 0.304 nan 8.380 nan 0.000 0.508 102 Q N 2.391 122.266 119.800 0.125 0.000 2.242 102 Q HA -0.217 4.123 4.340 -0.000 0.000 0.211 102 Q C 0.309 176.387 176.000 0.130 0.000 0.992 102 Q CA 1.917 57.842 55.803 0.203 0.000 0.889 102 Q CB 0.330 29.191 28.738 0.206 0.000 0.913 102 Q HN 0.639 nan 8.270 nan 0.000 0.422 103 D N -0.220 120.227 120.400 0.077 0.000 2.085 103 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 103 D C 1.687 178.026 176.300 0.065 0.000 0.981 103 D CA 0.918 54.946 54.000 0.046 0.000 0.834 103 D CB -0.149 40.661 40.800 0.016 0.000 0.992 103 D HN 0.195 nan 8.370 nan 0.000 0.457 104 K N 0.854 121.291 120.400 0.061 0.000 2.152 104 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 104 K C 2.039 178.701 176.600 0.104 0.000 1.048 104 K CA 1.046 57.381 56.287 0.081 0.000 0.933 104 K CB 0.129 32.656 32.500 0.045 0.000 0.721 104 K HN 0.184 nan 8.250 nan 0.000 0.447 105 E N 0.262 120.525 120.200 0.104 0.000 2.031 105 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 105 E C 1.993 178.676 176.600 0.139 0.000 0.994 105 E CA 0.876 57.362 56.400 0.143 0.000 0.800 105 E CB -0.000 29.871 29.700 0.286 0.000 0.752 105 E HN 0.182 nan 8.360 nan 0.000 0.447 106 L N 0.542 121.797 121.223 0.054 0.000 2.017 106 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 106 L C 2.485 179.385 176.870 0.049 0.000 1.073 106 L CA 1.827 56.657 54.840 -0.018 0.000 0.745 106 L CB -1.221 40.787 42.059 -0.084 0.000 0.894 106 L HN 0.264 nan 8.230 nan 0.000 0.432 107 H N 0.057 119.122 119.070 -0.008 0.000 2.290 107 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 107 H C 2.301 177.633 175.328 0.007 0.000 1.087 107 H CA 1.713 57.759 56.048 -0.003 0.000 1.291 107 H CB -0.181 29.580 29.762 -0.002 0.000 1.369 107 H HN 0.142 nan 8.280 nan 0.000 0.492 108 L N -0.258 120.986 121.223 0.035 0.000 2.081 108 L HA -0.211 4.128 4.340 -0.000 0.000 0.212 108 L C 2.630 179.478 176.870 -0.037 0.000 1.080 108 L CA 1.185 56.013 54.840 -0.019 0.000 0.754 108 L CB -0.398 41.673 42.059 0.020 0.000 0.893 108 L HN 0.349 nan 8.230 nan 0.000 0.433 109 L N -0.544 120.683 121.223 0.006 0.000 2.141 109 L HA -0.187 4.152 4.340 -0.000 0.000 0.209 109 L C 2.371 179.215 176.870 -0.044 0.000 1.094 109 L CA 1.010 55.861 54.840 0.019 0.000 0.763 109 L CB -0.247 41.843 42.059 0.051 0.000 0.908 109 L HN 0.377 nan 8.230 nan 0.000 0.437 110 N N 0.257 118.896 118.700 -0.102 0.000 2.083 110 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 110 N C 1.508 176.936 175.510 -0.137 0.000 1.047 110 N CA 1.537 54.512 53.050 -0.125 0.000 0.845 110 N CB -0.600 37.782 38.487 -0.174 0.000 1.025 110 N HN 0.305 nan 8.380 nan 0.000 0.428 111 N N 1.249 119.818 118.700 -0.218 0.000 2.069 111 N HA -0.166 4.574 4.740 -0.000 0.000 0.196 111 N C 1.811 177.272 175.510 -0.082 0.000 1.024 111 N CA 1.181 54.134 53.050 -0.161 0.000 0.869 111 N CB -0.402 37.976 38.487 -0.181 0.000 1.035 111 N HN 0.283 nan 8.380 nan 0.000 0.434 112 M N -0.129 119.433 119.600 -0.063 0.000 2.132 112 M HA -0.042 4.437 4.480 -0.000 0.000 0.263 112 M C 1.878 178.166 176.300 -0.020 0.000 1.065 112 M CA 1.129 56.411 55.300 -0.029 0.000 1.122 112 M CB -0.070 32.523 32.600 -0.012 0.000 1.365 112 M HN 0.131 nan 8.290 nan 0.000 0.411 113 L N -0.831 120.377 121.223 -0.026 0.000 2.017 113 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 113 L C 2.518 179.376 176.870 -0.019 0.000 1.073 113 L CA 1.493 56.322 54.840 -0.019 0.000 0.745 113 L CB -1.209 40.835 42.059 -0.025 0.000 0.894 113 L HN 0.432 nan 8.230 nan 0.000 0.432 114 G N -0.219 108.562 108.800 -0.031 0.000 2.491 114 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 114 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 114 G C 1.368 176.258 174.900 -0.017 0.000 1.180 114 G CA 0.567 45.651 45.100 -0.027 0.000 0.774 114 G HN 0.134 nan 8.290 nan 0.000 0.562 115 K N 1.296 121.685 120.400 -0.018 0.000 2.773 115 K HA 0.074 4.394 4.320 -0.000 0.000 0.222 115 K C 0.401 177.000 176.600 -0.001 0.000 0.985 115 K CA -0.171 56.110 56.287 -0.009 0.000 1.126 115 K CB -1.062 31.432 32.500 -0.010 0.000 0.919 115 K HN 0.488 nan 8.250 nan 0.000 0.487 116 Q N -0.708 119.092 119.800 -0.000 0.000 2.527 116 Q HA -0.176 4.163 4.340 -0.000 0.000 0.239 116 Q C -0.917 175.094 176.000 0.018 0.000 1.336 116 Q CA 0.772 56.580 55.803 0.008 0.000 0.764 116 Q CB -1.157 27.585 28.738 0.007 0.000 0.859 116 Q HN 0.227 nan 8.270 nan 0.000 0.306 117 V N -0.777 119.152 119.914 0.025 0.000 2.483 117 V HA 0.265 4.385 4.120 -0.000 0.000 0.297 117 V C 0.560 176.690 176.094 0.060 0.000 1.027 117 V CA -0.801 61.525 62.300 0.044 0.000 0.855 117 V CB 1.975 33.820 31.823 0.036 0.000 0.995 117 V HN 0.451 nan 8.190 nan 0.000 0.424 118 D N 3.570 124.030 120.400 0.101 0.000 2.172 118 D HA 0.098 4.738 4.640 -0.000 0.000 0.196 118 D C 1.038 177.390 176.300 0.088 0.000 0.999 118 D CA 2.666 56.745 54.000 0.132 0.000 0.856 118 D CB 0.065 41.034 40.800 0.282 0.000 0.934 118 D HN 1.031 nan 8.370 nan 0.000 0.453 119 G N -1.665 107.173 108.800 0.063 0.000 2.687 119 G HA2 0.671 4.631 3.960 -0.000 0.000 0.291 119 G HA3 0.671 4.631 3.960 -0.000 0.000 0.291 119 G C -1.570 173.332 174.900 0.003 0.000 1.420 119 G CA -0.763 44.342 45.100 0.008 0.000 0.796 119 G HN 0.035 nan 8.290 nan 0.000 0.485 120 I N 0.402 120.965 120.570 -0.012 0.000 2.692 120 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 120 I C -0.961 175.168 176.117 0.020 0.000 1.200 120 I CA -0.771 60.537 61.300 0.014 0.000 1.036 120 I CB 2.298 40.320 38.000 0.037 0.000 1.258 120 I HN 0.162 nan 8.210 nan 0.000 0.421 121 I N 4.906 125.496 120.570 0.033 0.000 2.525 121 I HA 0.464 4.634 4.170 -0.000 0.000 0.301 121 I C -0.993 175.205 176.117 0.136 0.000 0.992 121 I CA -0.532 60.795 61.300 0.045 0.000 1.162 121 I CB 1.792 39.787 38.000 -0.008 0.000 1.332 121 I HN 0.407 nan 8.210 nan 0.000 0.458 122 F N 6.175 126.112 119.950 -0.022 0.000 2.574 122 F HA 0.606 5.133 4.527 -0.000 0.000 0.313 122 F C -1.229 174.581 175.800 0.018 0.000 1.130 122 F CA -0.677 57.322 58.000 -0.003 0.000 0.936 122 F CB 1.656 40.662 39.000 0.010 0.000 1.219 122 F HN 0.299 nan 8.300 nan 0.000 0.445 123 M N 5.169 124.565 119.600 -0.341 0.000 2.327 123 M HA 0.569 5.049 4.480 -0.000 0.000 0.298 123 M C -0.869 175.242 176.300 -0.315 0.000 1.065 123 M CA -0.543 54.681 55.300 -0.127 0.000 0.916 123 M CB 2.273 34.843 32.600 -0.050 0.000 1.630 123 M HN 0.536 nan 8.290 nan 0.000 0.442 124 S N 0.637 116.350 115.700 0.023 0.000 2.547 124 S HA 0.659 5.129 4.470 -0.000 0.000 0.270 124 S C 0.505 175.181 174.600 0.127 0.000 1.150 124 S CA -0.201 58.026 58.200 0.045 0.000 0.850 124 S CB 1.588 64.895 63.200 0.177 0.000 1.118 124 S HN 0.892 nan 8.310 nan 0.000 0.461 125 G N 1.545 110.405 108.800 0.100 0.000 2.551 125 G HA2 0.125 4.085 3.960 -0.000 0.000 0.216 125 G HA3 0.125 4.085 3.960 -0.000 0.000 0.216 125 G C 0.243 175.185 174.900 0.071 0.000 1.137 125 G CA 0.248 45.397 45.100 0.082 0.000 0.798 125 G HN 0.715 nan 8.290 nan 0.000 0.536 126 N N -0.378 118.355 118.700 0.054 0.000 2.594 126 N HA 0.274 5.014 4.740 -0.000 0.000 0.280 126 N C -1.313 174.139 175.510 -0.096 0.000 1.156 126 N CA -0.480 52.577 53.050 0.012 0.000 0.831 126 N CB 1.802 40.297 38.487 0.014 0.000 1.379 126 N HN -0.167 nan 8.380 nan 0.000 0.536 127 V N 3.301 123.166 119.914 -0.081 0.000 2.405 127 V HA 0.245 4.365 4.120 -0.000 0.000 0.264 127 V C 0.537 176.489 176.094 -0.237 0.000 1.048 127 V CA -0.110 62.057 62.300 -0.222 0.000 0.966 127 V CB 0.420 32.203 31.823 -0.067 0.000 1.015 127 V HN 0.696 nan 8.190 nan 0.000 0.477 128 T N 4.434 118.717 114.554 -0.453 0.000 2.860 128 T HA 0.096 4.446 4.350 -0.000 0.000 0.299 128 T C 1.227 175.962 174.700 0.058 0.000 1.045 128 T CA -0.459 61.606 62.100 -0.058 0.000 1.071 128 T CB 0.905 69.892 68.868 0.199 0.000 0.985 128 T HN 0.767 nan 8.240 nan 0.000 0.537 129 E N 0.770 121.006 120.200 0.060 0.000 2.171 129 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 129 E C 1.990 178.629 176.600 0.065 0.000 0.997 129 E CA 1.203 57.633 56.400 0.050 0.000 0.810 129 E CB -0.076 29.649 29.700 0.041 0.000 0.738 129 E HN 0.827 nan 8.360 nan 0.000 0.467 130 E N -0.199 120.065 120.200 0.107 0.000 2.076 130 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 130 E C 1.541 178.185 176.600 0.074 0.000 0.979 130 E CA 0.694 57.143 56.400 0.082 0.000 0.807 130 E CB -0.051 29.697 29.700 0.080 0.000 0.761 130 E HN 0.353 nan 8.360 nan 0.000 0.454 131 H N 0.018 119.066 119.070 -0.036 0.000 2.394 131 H HA -0.162 4.394 4.556 -0.000 0.000 0.297 131 H C 2.066 177.316 175.328 -0.130 0.000 1.113 131 H CA 1.889 57.882 56.048 -0.091 0.000 1.277 131 H CB -0.305 29.384 29.762 -0.120 0.000 1.370 131 H HN 0.088 nan 8.280 nan 0.000 0.506 132 V N 0.272 120.208 119.914 0.036 0.000 2.427 132 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 132 V C 2.287 178.362 176.094 -0.032 0.000 1.051 132 V CA 1.976 64.262 62.300 -0.024 0.000 1.048 132 V CB -0.498 31.318 31.823 -0.012 0.000 0.666 132 V HN 0.501 nan 8.190 nan 0.000 0.456 133 E N 0.782 120.972 120.200 -0.017 0.000 2.017 133 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 133 E C 2.201 178.777 176.600 -0.041 0.000 0.997 133 E CA 1.795 58.181 56.400 -0.023 0.000 0.804 133 E CB -0.114 29.578 29.700 -0.013 0.000 0.757 133 E HN 0.609 nan 8.360 nan 0.000 0.448 134 E N 0.403 120.569 120.200 -0.057 0.000 2.110 134 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 134 E C 1.854 178.403 176.600 -0.086 0.000 0.988 134 E CA 0.731 57.087 56.400 -0.073 0.000 0.804 134 E CB -0.030 29.610 29.700 -0.101 0.000 0.745 134 E HN 0.288 nan 8.360 nan 0.000 0.458 135 L N 0.008 121.165 121.223 -0.109 0.000 2.599 135 L HA 0.002 4.342 4.340 -0.000 0.000 0.230 135 L C 1.665 178.475 176.870 -0.100 0.000 1.141 135 L CA 0.504 55.266 54.840 -0.130 0.000 0.877 135 L CB 0.081 42.016 42.059 -0.207 0.000 1.009 135 L HN 0.059 nan 8.230 nan 0.000 0.447 136 K N -0.483 119.873 120.400 -0.073 0.000 2.244 136 K HA -0.009 4.311 4.320 -0.000 0.000 0.200 136 K C 1.427 177.999 176.600 -0.046 0.000 1.052 136 K CA 0.245 56.498 56.287 -0.057 0.000 0.980 136 K CB 0.445 32.920 32.500 -0.042 0.000 0.838 136 K HN -0.087 nan 8.250 nan 0.000 0.481 137 K N 1.093 121.467 120.400 -0.043 0.000 2.589 137 K HA 0.069 4.389 4.320 -0.000 0.000 0.192 137 K C 0.364 176.943 176.600 -0.035 0.000 1.029 137 K CA 0.013 56.280 56.287 -0.034 0.000 1.031 137 K CB 0.237 32.718 32.500 -0.031 0.000 0.821 137 K HN -0.051 nan 8.250 nan 0.000 0.502 138 S N 0.456 116.129 115.700 -0.045 0.000 2.593 138 S HA 0.153 4.623 4.470 -0.000 0.000 0.269 138 S C -1.762 172.819 174.600 -0.031 0.000 1.334 138 S CA -1.196 56.979 58.200 -0.042 0.000 1.015 138 S CB 0.620 63.787 63.200 -0.056 0.000 0.912 138 S HN 0.010 nan 8.310 nan 0.000 0.541 139 P HA 0.241 nan 4.420 nan 0.000 0.275 139 P C -0.898 176.399 177.300 -0.006 0.000 1.310 139 P CA -0.046 63.047 63.100 -0.011 0.000 0.904 139 P CB 0.323 32.019 31.700 -0.006 0.000 1.381 140 V N -5.522 114.382 119.914 -0.016 0.000 3.049 140 V HA 0.675 4.795 4.120 -0.000 0.000 0.309 140 V C -3.119 172.947 176.094 -0.046 0.000 1.148 140 V CA -3.238 59.055 62.300 -0.012 0.000 0.990 140 V CB 1.487 33.313 31.823 0.005 0.000 1.039 140 V HN -0.339 nan 8.190 nan 0.000 0.430 141 P HA 0.221 nan 4.420 nan 0.000 0.263 141 P C -0.829 176.386 177.300 -0.142 0.000 1.168 141 P CA 0.407 63.418 63.100 -0.148 0.000 0.759 141 P CB 0.467 32.115 31.700 -0.087 0.000 0.782 142 V N 4.145 123.935 119.914 -0.206 0.000 2.733 142 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 142 V C -0.372 175.623 176.094 -0.164 0.000 1.084 142 V CA -0.640 61.577 62.300 -0.138 0.000 0.905 142 V CB 2.405 34.156 31.823 -0.120 0.000 1.010 142 V HN 0.400 nan 8.190 nan 0.000 0.424 143 V N 6.323 126.184 119.914 -0.089 0.000 2.709 143 V HA 0.664 4.784 4.120 -0.000 0.000 0.308 143 V C -0.931 175.172 176.094 0.015 0.000 1.062 143 V CA -0.481 61.781 62.300 -0.064 0.000 0.901 143 V CB 2.004 33.791 31.823 -0.060 0.000 1.003 143 V HN 0.745 nan 8.190 nan 0.000 0.425 144 L N 5.655 126.898 121.223 0.034 0.000 2.375 144 L HA 0.843 5.183 4.340 -0.000 0.000 0.271 144 L C 0.398 177.325 176.870 0.095 0.000 1.107 144 L CA -0.239 54.668 54.840 0.112 0.000 0.806 144 L CB 1.557 43.680 42.059 0.107 0.000 1.146 144 L HN 0.879 nan 8.230 nan 0.000 0.447 145 A N 2.547 125.444 122.820 0.128 0.000 2.343 145 A HA 0.664 4.984 4.320 -0.000 0.000 0.308 145 A C 0.527 178.212 177.584 0.168 0.000 1.092 145 A CA 0.025 52.124 52.037 0.103 0.000 0.751 145 A CB 1.424 20.458 19.000 0.057 0.000 1.203 145 A HN 1.149 nan 8.150 nan 0.000 0.452 146 A N 1.644 124.576 122.820 0.186 0.000 2.771 146 A HA -0.050 4.270 4.320 -0.000 0.000 0.294 146 A C 0.496 178.271 177.584 0.318 0.000 1.500 146 A CA 1.503 53.727 52.037 0.311 0.000 0.829 146 A CB -2.232 16.992 19.000 0.373 0.000 0.998 146 A HN 1.669 nan 8.150 nan 0.000 0.526 147 S N -1.202 114.649 115.700 0.252 0.000 2.540 147 S HA 0.770 5.240 4.470 -0.000 0.000 0.275 147 S C -0.225 174.485 174.600 0.182 0.000 1.123 147 S CA -0.068 58.268 58.200 0.227 0.000 0.907 147 S CB 1.936 65.286 63.200 0.251 0.000 1.081 147 S HN 1.369 nan 8.310 nan 0.000 0.476 148 I N -0.078 120.586 120.570 0.158 0.000 2.892 148 I HA 0.982 5.152 4.170 -0.000 0.000 0.306 148 I C -1.300 174.857 176.117 0.067 0.000 1.078 148 I CA -1.017 60.348 61.300 0.108 0.000 1.032 148 I CB 2.366 40.441 38.000 0.124 0.000 1.229 148 I HN 0.633 nan 8.210 nan 0.000 0.435 149 E N 1.889 122.113 120.200 0.040 0.000 2.294 149 E HA 0.285 4.635 4.350 -0.000 0.000 0.272 149 E C -0.014 176.596 176.600 0.016 0.000 0.896 149 E CA -0.459 55.953 56.400 0.020 0.000 0.802 149 E CB 1.635 31.335 29.700 -0.001 0.000 1.267 149 E HN 0.661 nan 8.360 nan 0.000 0.406 150 S N 1.948 117.660 115.700 0.019 0.000 2.481 150 S HA -0.315 4.155 4.470 -0.000 0.000 0.253 150 S C 1.531 176.138 174.600 0.012 0.000 0.998 150 S CA 1.760 59.970 58.200 0.017 0.000 0.972 150 S CB -0.961 62.252 63.200 0.021 0.000 0.751 150 S HN 0.832 nan 8.310 nan 0.000 0.515 151 T N -2.035 112.523 114.554 0.008 0.000 3.015 151 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 151 T C 0.459 175.160 174.700 0.002 0.000 1.057 151 T CA 0.394 62.497 62.100 0.005 0.000 1.066 151 T CB -0.576 68.293 68.868 0.003 0.000 0.959 151 T HN 0.373 nan 8.240 nan 0.000 0.488 152 N N 1.166 119.865 118.700 -0.000 0.000 2.776 152 N HA -0.143 4.597 4.740 -0.000 0.000 0.250 152 N C 0.683 176.191 175.510 -0.003 0.000 1.112 152 N CA 0.908 53.958 53.050 -0.000 0.000 0.733 152 N CB -1.417 37.073 38.487 0.005 0.000 1.097 152 N HN 0.432 nan 8.380 nan 0.000 0.558 153 Q N -0.729 119.064 119.800 -0.012 0.000 2.245 153 Q HA 0.103 4.443 4.340 -0.000 0.000 0.201 153 Q C 0.619 176.599 176.000 -0.034 0.000 0.955 153 Q CA 0.935 56.728 55.803 -0.017 0.000 0.870 153 Q CB 0.153 28.878 28.738 -0.021 0.000 0.945 153 Q HN 0.710 nan 8.270 nan 0.000 0.461 154 I N -1.861 118.680 120.570 -0.048 0.000 2.530 154 I HA 0.455 4.625 4.170 -0.000 0.000 0.297 154 I C -2.624 173.456 176.117 -0.062 0.000 1.011 154 I CA -3.670 57.581 61.300 -0.081 0.000 1.107 154 I CB 0.387 38.325 38.000 -0.103 0.000 1.285 154 I HN -0.293 nan 8.210 nan 0.000 0.436 155 P HA 0.264 nan 4.420 nan 0.000 0.271 155 P C -0.542 176.746 177.300 -0.020 0.000 1.233 155 P CA -0.183 62.897 63.100 -0.034 0.000 0.795 155 P CB 0.479 32.140 31.700 -0.066 0.000 0.936 156 S N -0.158 115.545 115.700 0.006 0.000 2.581 156 S HA 0.307 4.777 4.470 -0.000 0.000 0.306 156 S C -1.595 173.011 174.600 0.011 0.000 1.080 156 S CA -0.750 57.458 58.200 0.014 0.000 0.925 156 S CB 0.055 63.265 63.200 0.016 0.000 1.128 156 S HN 0.057 nan 8.310 nan 0.000 0.451 157 V N 4.982 124.904 119.914 0.013 0.000 2.398 157 V HA 0.828 4.948 4.120 -0.000 0.000 0.286 157 V C 0.748 176.844 176.094 0.003 0.000 1.026 157 V CA 0.157 62.459 62.300 0.002 0.000 0.868 157 V CB 0.777 32.599 31.823 -0.001 0.000 0.982 157 V HN 1.091 nan 8.190 nan 0.000 0.443 158 T N 2.460 116.989 114.554 -0.041 0.000 2.587 158 T HA 0.701 5.051 4.350 -0.000 0.000 0.282 158 T C -0.835 173.765 174.700 -0.167 0.000 1.018 158 T CA -0.716 61.321 62.100 -0.106 0.000 1.120 158 T CB 1.462 70.188 68.868 -0.236 0.000 1.538 158 T HN 0.192 nan 8.240 nan 0.000 0.480 159 I N 0.891 121.213 120.570 -0.414 0.000 2.957 159 I HA 0.458 4.628 4.170 -0.000 0.000 0.310 159 I C -0.724 175.126 176.117 -0.444 0.000 1.063 159 I CA -0.773 60.369 61.300 -0.264 0.000 1.033 159 I CB 1.840 39.834 38.000 -0.011 0.000 1.230 159 I HN 0.848 nan 8.210 nan 0.000 0.447 160 D N 2.789 123.081 120.400 -0.181 0.000 2.470 160 D HA 0.104 4.744 4.640 -0.000 0.000 0.226 160 D C 0.874 177.107 176.300 -0.111 0.000 1.196 160 D CA 0.119 54.033 54.000 -0.143 0.000 0.979 160 D CB 0.045 40.847 40.800 0.003 0.000 1.059 160 D HN 0.329 nan 8.370 nan 0.000 0.515 161 Y N 1.416 121.722 120.300 0.010 0.000 2.036 161 Y HA -0.211 4.339 4.550 -0.000 0.000 0.273 161 Y C 2.383 178.315 175.900 0.052 0.000 1.135 161 Y CA 0.700 58.832 58.100 0.054 0.000 1.106 161 Y CB -0.033 38.449 38.460 0.036 0.000 0.976 161 Y HN 0.359 nan 8.280 nan 0.000 0.483 162 E N 0.505 120.833 120.200 0.215 0.000 2.147 162 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 162 E C 1.983 178.659 176.600 0.127 0.000 1.005 162 E CA 1.425 57.913 56.400 0.146 0.000 0.810 162 E CB -0.090 29.665 29.700 0.092 0.000 0.736 162 E HN 0.486 nan 8.360 nan 0.000 0.460 163 Q N -0.167 119.673 119.800 0.067 0.000 2.020 163 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 163 Q C 2.132 178.199 176.000 0.112 0.000 0.982 163 Q CA 1.546 57.381 55.803 0.054 0.000 0.838 163 Q CB -0.591 28.191 28.738 0.073 0.000 0.899 163 Q HN 0.355 nan 8.270 nan 0.000 0.423 164 A N 0.815 123.589 122.820 -0.077 0.000 1.933 164 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 164 A C 2.287 179.958 177.584 0.146 0.000 1.175 164 A CA 1.959 53.962 52.037 -0.057 0.000 0.628 164 A CB -0.672 18.123 19.000 -0.341 0.000 0.814 164 A HN 0.382 nan 8.150 nan 0.000 0.444 165 A N -1.169 121.797 122.820 0.244 0.000 1.933 165 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 165 A C 2.016 179.541 177.584 -0.099 0.000 1.175 165 A CA 1.659 53.791 52.037 0.158 0.000 0.628 165 A CB -0.635 18.509 19.000 0.240 0.000 0.814 165 A HN 0.687 nan 8.150 nan 0.000 0.444 166 F N 1.143 121.041 119.950 -0.087 0.000 2.053 166 F HA -0.114 4.413 4.527 -0.000 0.000 0.292 166 F C 1.890 177.634 175.800 -0.094 0.000 1.125 166 F CA 1.901 59.846 58.000 -0.092 0.000 1.193 166 F CB -0.462 38.523 39.000 -0.026 0.000 0.996 166 F HN 0.233 nan 8.300 nan 0.000 0.470 167 D N 0.618 121.295 120.400 0.462 0.000 2.218 167 D HA -0.283 4.357 4.640 -0.000 0.000 0.194 167 D C 2.173 178.518 176.300 0.075 0.000 1.007 167 D CA 1.712 55.898 54.000 0.310 0.000 0.879 167 D CB -0.449 40.529 40.800 0.296 0.000 0.918 167 D HN 0.443 nan 8.370 nan 0.000 0.449 168 A N 0.369 123.143 122.820 -0.078 0.000 1.874 168 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 168 A C 2.583 180.002 177.584 -0.274 0.000 1.189 168 A CA 0.712 52.637 52.037 -0.187 0.000 0.615 168 A CB -0.598 18.217 19.000 -0.309 0.000 0.830 168 A HN 0.120 nan 8.150 nan 0.000 0.443 169 V N 0.142 119.774 119.914 -0.469 0.000 2.343 169 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 169 V C 2.729 178.670 176.094 -0.256 0.000 1.051 169 V CA 2.082 64.166 62.300 -0.359 0.000 1.036 169 V CB -0.713 30.901 31.823 -0.348 0.000 0.654 169 V HN 0.534 nan 8.190 nan 0.000 0.451 170 Q N 0.224 119.815 119.800 -0.347 0.000 2.234 170 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 170 Q C 2.574 178.523 176.000 -0.085 0.000 0.980 170 Q CA 1.952 57.581 55.803 -0.291 0.000 0.869 170 Q CB -0.414 28.095 28.738 -0.381 0.000 0.912 170 Q HN 0.806 nan 8.270 nan 0.000 0.436 171 S N -0.903 114.785 115.700 -0.021 0.000 2.453 171 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 171 S C 1.927 176.580 174.600 0.087 0.000 1.005 171 S CA 0.477 58.726 58.200 0.081 0.000 0.949 171 S CB -0.149 63.176 63.200 0.209 0.000 0.774 171 S HN 0.371 nan 8.310 nan 0.000 0.510 172 L N 0.194 121.449 121.223 0.054 0.000 2.249 172 L HA 0.219 4.559 4.340 -0.000 0.000 0.207 172 L C 2.490 179.462 176.870 0.170 0.000 1.090 172 L CA 0.550 55.464 54.840 0.124 0.000 0.802 172 L CB -0.428 41.633 42.059 0.003 0.000 0.947 172 L HN 0.287 nan 8.230 nan 0.000 0.453 173 I N 0.416 121.017 120.570 0.052 0.000 2.127 173 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 173 I C 2.037 178.173 176.117 0.031 0.000 1.075 173 I CA 1.510 62.830 61.300 0.033 0.000 1.334 173 I CB -0.344 37.629 38.000 -0.046 0.000 1.040 173 I HN 0.249 nan 8.210 nan 0.000 0.405 174 D N 0.300 120.711 120.400 0.018 0.000 2.133 174 D HA -0.237 4.403 4.640 -0.000 0.000 0.192 174 D C 2.251 178.556 176.300 0.009 0.000 1.001 174 D CA 1.688 55.693 54.000 0.009 0.000 0.844 174 D CB -0.339 40.467 40.800 0.009 0.000 0.944 174 D HN 0.127 nan 8.370 nan 0.000 0.447 175 S N -0.993 114.737 115.700 0.049 0.000 2.465 175 S HA 0.010 4.480 4.470 -0.000 0.000 0.241 175 S C 1.091 175.647 174.600 -0.074 0.000 1.000 175 S CA 1.248 59.470 58.200 0.037 0.000 0.964 175 S CB -0.407 62.899 63.200 0.176 0.000 0.763 175 S HN 0.500 nan 8.310 nan 0.000 0.512 176 G N 1.454 110.213 108.800 -0.069 0.000 2.871 176 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.262 176 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.262 176 G C -0.571 174.142 174.900 -0.312 0.000 1.126 176 G CA -0.299 44.713 45.100 -0.146 0.000 1.130 176 G HN 0.581 nan 8.290 nan 0.000 0.549 177 H N 0.919 119.993 119.070 0.007 0.000 2.572 177 H HA 0.376 4.932 4.556 -0.000 0.000 0.359 177 H C 1.100 176.442 175.328 0.023 0.000 1.134 177 H CA -0.179 55.880 56.048 0.018 0.000 1.187 177 H CB 2.019 31.794 29.762 0.022 0.000 1.597 177 H HN 0.445 nan 8.280 nan 0.000 0.524 178 K N 1.888 122.385 120.400 0.162 0.000 2.054 178 K HA 0.049 4.369 4.320 -0.000 0.000 0.207 178 K C -0.091 176.605 176.600 0.160 0.000 1.031 178 K CA 0.520 56.880 56.287 0.122 0.000 0.952 178 K CB 0.172 32.730 32.500 0.098 0.000 0.775 178 K HN 0.291 nan 8.250 nan 0.000 0.447 179 N N 2.103 120.921 118.700 0.197 0.000 2.527 179 N HA 0.238 4.978 4.740 -0.000 0.000 0.236 179 N C -0.687 174.900 175.510 0.128 0.000 0.999 179 N CA -0.225 52.995 53.050 0.283 0.000 0.935 179 N CB 1.217 39.929 38.487 0.374 0.000 1.132 179 N HN 0.179 nan 8.380 nan 0.000 0.511 180 I N 1.513 122.179 120.570 0.160 0.000 2.353 180 I HA 0.420 4.590 4.170 -0.000 0.000 0.293 180 I C 0.724 176.911 176.117 0.116 0.000 0.992 180 I CA -0.863 60.499 61.300 0.104 0.000 1.268 180 I CB 0.971 39.083 38.000 0.188 0.000 1.387 180 I HN 0.321 nan 8.210 nan 0.000 0.478 181 A N 6.778 129.556 122.820 -0.070 0.000 2.282 181 A HA 0.819 5.139 4.320 -0.000 0.000 0.324 181 A C -1.252 176.313 177.584 -0.031 0.000 1.119 181 A CA -0.564 51.389 52.037 -0.140 0.000 0.880 181 A CB 1.712 20.489 19.000 -0.372 0.000 1.294 181 A HN 0.647 nan 8.150 nan 0.000 0.493 182 F N 0.581 120.324 119.950 -0.345 0.000 2.573 182 F HA 0.549 5.076 4.527 -0.000 0.000 0.316 182 F C -1.364 174.246 175.800 -0.315 0.000 1.148 182 F CA -0.779 56.929 58.000 -0.486 0.000 0.940 182 F CB 1.867 40.266 39.000 -1.001 0.000 1.214 182 F HN 0.315 nan 8.300 nan 0.000 0.448 183 V N 5.960 125.525 119.914 -0.581 0.000 2.284 183 V HA 0.297 4.417 4.120 -0.000 0.000 0.274 183 V C -0.108 175.389 176.094 -0.995 0.000 1.023 183 V CA -0.236 61.670 62.300 -0.657 0.000 0.808 183 V CB 0.919 32.523 31.823 -0.365 0.000 1.035 183 V HN 0.793 nan 8.190 nan 0.000 0.445 184 S N 4.160 119.140 115.700 -1.199 0.000 2.748 184 S HA 0.917 5.387 4.470 -0.000 0.000 0.299 184 S C 0.185 174.456 174.600 -0.547 0.000 1.119 184 S CA -0.062 57.566 58.200 -0.953 0.000 0.997 184 S CB 2.019 64.622 63.200 -0.994 0.000 1.223 184 S HN 0.784 nan 8.310 nan 0.000 0.541 185 G N -0.608 107.947 108.800 -0.408 0.000 2.597 185 G HA2 0.509 4.469 3.960 -0.000 0.000 0.317 185 G HA3 0.509 4.469 3.960 -0.000 0.000 0.317 185 G C -0.615 174.044 174.900 -0.402 0.000 1.230 185 G CA -0.793 43.959 45.100 -0.580 0.000 0.996 185 G HN 0.902 nan 8.290 nan 0.000 0.490 186 T N 1.446 115.714 114.554 -0.475 0.000 2.425 186 T HA -0.155 4.195 4.350 -0.000 0.000 0.225 186 T C 1.866 176.507 174.700 -0.098 0.000 1.154 186 T CA 0.385 62.347 62.100 -0.231 0.000 3.796 186 T CB -0.523 68.254 68.868 -0.151 0.000 0.622 186 T HN 0.401 nan 8.240 nan 0.000 0.223 187 L N 2.260 123.424 121.223 -0.098 0.000 2.189 187 L HA -0.161 4.179 4.340 -0.000 0.000 0.214 187 L C 2.517 179.369 176.870 -0.029 0.000 1.097 187 L CA 1.470 56.292 54.840 -0.029 0.000 0.764 187 L CB -0.470 41.557 42.059 -0.053 0.000 0.900 187 L HN 0.636 nan 8.230 nan 0.000 0.436 188 E N 0.124 120.283 120.200 -0.069 0.000 2.472 188 E HA -0.102 4.248 4.350 -0.000 0.000 0.200 188 E C 0.130 176.744 176.600 0.024 0.000 1.046 188 E CA 0.293 56.635 56.400 -0.097 0.000 0.871 188 E CB -0.001 29.659 29.700 -0.068 0.000 0.806 188 E HN 0.553 nan 8.360 nan 0.000 0.533 189 E N 1.918 122.193 120.200 0.124 0.000 2.105 189 E HA 0.024 4.374 4.350 -0.000 0.000 0.285 189 E C -1.693 175.063 176.600 0.261 0.000 1.055 189 E CA -1.836 54.661 56.400 0.161 0.000 0.843 189 E CB 0.984 30.751 29.700 0.113 0.000 1.067 189 E HN 0.012 nan 8.360 nan 0.000 0.398 190 P HA -0.277 nan 4.420 nan 0.000 0.219 190 P C 1.364 178.600 177.300 -0.107 0.000 1.153 190 P CA 1.199 64.335 63.100 0.059 0.000 0.865 190 P CB 0.202 31.954 31.700 0.087 0.000 0.788 191 I N -0.913 119.647 120.570 -0.016 0.000 2.394 191 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 191 I C 1.591 177.637 176.117 -0.120 0.000 1.136 191 I CA 1.596 62.865 61.300 -0.051 0.000 1.425 191 I CB -0.856 37.084 38.000 -0.100 0.000 1.079 191 I HN -0.101 nan 8.210 nan 0.000 0.425 192 N N 0.802 119.466 118.700 -0.060 0.000 2.202 192 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 192 N C 1.929 177.464 175.510 0.041 0.000 1.054 192 N CA 1.578 54.624 53.050 -0.006 0.000 0.877 192 N CB -0.931 37.584 38.487 0.047 0.000 1.057 192 N HN 0.510 nan 8.380 nan 0.000 0.456 193 H N 0.421 119.523 119.070 0.054 0.000 2.387 193 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 193 H C 1.396 176.776 175.328 0.087 0.000 1.099 193 H CA 1.709 57.806 56.048 0.080 0.000 1.315 193 H CB -0.357 29.436 29.762 0.052 0.000 1.380 193 H HN 0.188 nan 8.280 nan 0.000 0.513 194 A N 0.191 122.513 122.820 -0.830 0.000 2.132 194 A HA 0.085 4.405 4.320 -0.000 0.000 0.213 194 A C 2.056 179.557 177.584 -0.138 0.000 1.154 194 A CA 0.864 52.629 52.037 -0.453 0.000 0.753 194 A CB 0.083 18.771 19.000 -0.520 0.000 0.826 194 A HN 0.308 nan 8.150 nan 0.000 0.469 195 K N -0.727 119.626 120.400 -0.078 0.000 2.431 195 K HA 0.279 4.599 4.320 -0.000 0.000 0.213 195 K C 1.715 178.362 176.600 0.079 0.000 1.258 195 K CA 0.796 57.105 56.287 0.037 0.000 0.845 195 K CB -0.038 32.529 32.500 0.112 0.000 1.498 195 K HN 0.180 nan 8.250 nan 0.000 0.451 196 K N 0.571 121.006 120.400 0.058 0.000 2.057 196 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 196 K C 1.898 178.565 176.600 0.113 0.000 1.050 196 K CA 1.498 57.842 56.287 0.096 0.000 0.935 196 K CB -0.188 32.342 32.500 0.050 0.000 0.715 196 K HN -0.098 nan 8.250 nan 0.000 0.439 197 V N 2.494 122.528 119.914 0.201 0.000 2.255 197 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 197 V C 2.195 178.414 176.094 0.209 0.000 1.051 197 V CA 1.699 64.166 62.300 0.278 0.000 1.018 197 V CB -0.532 31.496 31.823 0.342 0.000 0.641 197 V HN 0.273 nan 8.190 nan 0.000 0.445 198 K N 0.768 121.259 120.400 0.152 0.000 2.032 198 K HA -0.235 4.085 4.320 -0.000 0.000 0.218 198 K C 2.300 178.975 176.600 0.125 0.000 1.054 198 K CA 1.992 58.352 56.287 0.120 0.000 0.941 198 K CB -1.404 31.150 32.500 0.089 0.000 0.720 198 K HN 0.560 nan 8.250 nan 0.000 0.449 199 G N 0.812 109.697 108.800 0.140 0.000 2.513 199 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.219 199 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.219 199 G C 1.601 176.564 174.900 0.105 0.000 1.160 199 G CA 1.328 46.540 45.100 0.186 0.000 0.767 199 G HN 0.488 nan 8.290 nan 0.000 0.571 200 Y N 1.402 121.626 120.300 -0.126 0.000 2.145 200 Y HA -0.105 4.445 4.550 -0.000 0.000 0.286 200 Y C 2.890 178.720 175.900 -0.116 0.000 1.145 200 Y CA 2.275 60.234 58.100 -0.234 0.000 1.148 200 Y CB -0.100 38.141 38.460 -0.367 0.000 0.981 200 Y HN 0.152 nan 8.280 nan 0.000 0.507 201 K N 0.138 120.436 120.400 -0.171 0.000 1.985 201 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 201 K C 2.320 178.832 176.600 -0.146 0.000 1.047 201 K CA 1.670 57.818 56.287 -0.233 0.000 0.932 201 K CB -0.351 32.128 32.500 -0.035 0.000 0.716 201 K HN 0.252 nan 8.250 nan 0.000 0.439 202 R N 1.032 121.534 120.500 0.003 0.000 2.113 202 R HA -0.216 4.124 4.340 -0.000 0.000 0.244 202 R C 2.237 178.563 176.300 0.044 0.000 1.142 202 R CA 1.780 57.944 56.100 0.107 0.000 0.953 202 R CB -0.434 30.024 30.300 0.264 0.000 0.860 202 R HN 0.253 nan 8.270 nan 0.000 0.438 203 A N 0.506 123.198 122.820 -0.212 0.000 1.997 203 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 203 A C 2.105 179.427 177.584 -0.438 0.000 1.172 203 A CA 1.609 53.120 52.037 -0.876 0.000 0.645 203 A CB -0.430 17.943 19.000 -1.044 0.000 0.813 203 A HN 0.390 nan 8.150 nan 0.000 0.454 204 L N -1.395 119.636 121.223 -0.321 0.000 2.116 204 L HA -0.067 4.273 4.340 -0.000 0.000 0.200 204 L C 2.986 179.774 176.870 -0.136 0.000 1.084 204 L CA 1.559 56.254 54.840 -0.242 0.000 0.766 204 L CB -0.867 41.001 42.059 -0.318 0.000 0.930 204 L HN 0.533 nan 8.230 nan 0.000 0.453 205 T N -1.991 112.500 114.554 -0.105 0.000 2.822 205 T HA -0.273 4.077 4.350 -0.000 0.000 0.270 205 T C 1.551 176.241 174.700 -0.017 0.000 1.064 205 T CA 1.652 63.724 62.100 -0.047 0.000 1.131 205 T CB -0.340 68.514 68.868 -0.023 0.000 0.858 205 T HN 0.321 nan 8.240 nan 0.000 0.483 206 E N 0.015 120.214 120.200 -0.002 0.000 2.482 206 E HA 0.059 4.409 4.350 -0.000 0.000 0.196 206 E C 1.083 177.689 176.600 0.011 0.000 1.047 206 E CA 0.440 56.864 56.400 0.041 0.000 0.869 206 E CB 0.128 29.915 29.700 0.144 0.000 0.836 206 E HN 0.545 nan 8.360 nan 0.000 0.520 207 S N -0.913 114.769 115.700 -0.030 0.000 2.701 207 S HA 0.216 4.686 4.470 -0.000 0.000 0.242 207 S C 0.345 174.929 174.600 -0.026 0.000 1.025 207 S CA 0.247 58.429 58.200 -0.030 0.000 1.016 207 S CB 1.646 64.812 63.200 -0.057 0.000 0.977 207 S HN 0.350 nan 8.310 nan 0.000 0.546 208 G N 2.202 110.987 108.800 -0.026 0.000 2.392 208 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.290 208 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.290 208 G C -0.604 174.281 174.900 -0.026 0.000 1.032 208 G CA -0.032 45.055 45.100 -0.021 0.000 1.269 208 G HN 0.429 nan 8.290 nan 0.000 0.511 209 L N 1.948 123.148 121.223 -0.039 0.000 2.408 209 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 209 L C -1.755 175.091 176.870 -0.040 0.000 0.986 209 L CA -2.419 52.400 54.840 -0.034 0.000 0.820 209 L CB 2.563 44.599 42.059 -0.039 0.000 1.303 209 L HN 0.124 nan 8.230 nan 0.000 0.411 210 P HA -0.027 nan 4.420 nan 0.000 0.256 210 P C -0.297 176.977 177.300 -0.043 0.000 1.189 210 P CA -0.034 63.043 63.100 -0.038 0.000 0.808 210 P CB 0.474 32.146 31.700 -0.046 0.000 0.793 211 V N 6.225 126.113 119.914 -0.043 0.000 2.302 211 V HA 0.058 4.178 4.120 -0.000 0.000 0.244 211 V C 1.340 177.434 176.094 -0.000 0.000 1.160 211 V CA 0.105 62.385 62.300 -0.034 0.000 1.127 211 V CB -1.166 30.636 31.823 -0.034 0.000 1.253 211 V HN 0.402 nan 8.190 nan 0.000 0.496 212 R N 3.555 124.059 120.500 0.007 0.000 2.248 212 R HA 0.159 4.499 4.340 -0.000 0.000 0.337 212 R C 1.129 177.473 176.300 0.073 0.000 1.106 212 R CA -0.357 55.724 56.100 -0.032 0.000 0.959 212 R CB 0.482 30.628 30.300 -0.258 0.000 1.075 212 R HN 0.731 nan 8.270 nan 0.000 0.480 213 D N 1.334 121.771 120.400 0.062 0.000 2.322 213 D HA -0.214 4.426 4.640 -0.000 0.000 0.210 213 D C 1.095 177.452 176.300 0.095 0.000 0.983 213 D CA 1.472 55.526 54.000 0.090 0.000 0.902 213 D CB 0.097 40.928 40.800 0.052 0.000 0.905 213 D HN 0.449 nan 8.370 nan 0.000 0.483 214 S N -1.039 114.703 115.700 0.071 0.000 2.524 214 S HA -0.055 4.415 4.470 -0.000 0.000 0.216 214 S C 1.572 176.312 174.600 0.232 0.000 0.987 214 S CA -0.426 57.830 58.200 0.092 0.000 0.909 214 S CB -0.334 62.887 63.200 0.035 0.000 0.781 214 S HN 0.080 nan 8.310 nan 0.000 0.521 215 Y N 2.777 123.134 120.300 0.094 0.000 2.546 215 Y HA 0.415 4.965 4.550 -0.000 0.000 0.287 215 Y C 0.936 176.902 175.900 0.110 0.000 1.158 215 Y CA -1.447 56.725 58.100 0.119 0.000 1.307 215 Y CB -0.164 38.413 38.460 0.194 0.000 1.036 215 Y HN 0.479 nan 8.280 nan 0.000 0.532 216 I N -1.043 119.680 120.570 0.254 0.000 2.330 216 I HA 0.546 4.716 4.170 -0.000 0.000 0.289 216 I C -0.917 175.190 176.117 -0.017 0.000 1.001 216 I CA -0.788 60.575 61.300 0.106 0.000 1.193 216 I CB 1.608 39.734 38.000 0.211 0.000 1.345 216 I HN -0.257 nan 8.210 nan 0.000 0.461 217 V N 6.632 126.460 119.914 -0.145 0.000 2.577 217 V HA 0.513 4.633 4.120 -0.000 0.000 0.303 217 V C -0.072 175.860 176.094 -0.270 0.000 1.042 217 V CA -0.153 62.053 62.300 -0.156 0.000 0.872 217 V CB 1.845 33.601 31.823 -0.112 0.000 0.998 217 V HN 1.042 nan 8.190 nan 0.000 0.423 218 E N 5.762 125.816 120.200 -0.243 0.000 2.790 218 E HA 0.914 5.264 4.350 -0.000 0.000 0.256 218 E C 0.125 176.559 176.600 -0.275 0.000 1.246 218 E CA -0.350 55.869 56.400 -0.302 0.000 1.041 218 E CB 1.745 31.288 29.700 -0.261 0.000 1.272 218 E HN 1.277 nan 8.360 nan 0.000 0.603 219 G N -0.020 108.590 108.800 -0.316 0.000 2.338 219 G HA2 0.206 4.166 3.960 -0.000 0.000 0.295 219 G HA3 0.206 4.166 3.960 -0.000 0.000 0.295 219 G C -1.532 173.126 174.900 -0.402 0.000 1.461 219 G CA -0.284 44.641 45.100 -0.291 0.000 0.817 219 G HN 0.699 nan 8.290 nan 0.000 0.556 220 D N -1.105 119.088 120.400 -0.346 0.000 2.380 220 D HA 0.186 4.826 4.640 -0.000 0.000 0.254 220 D C 0.276 176.288 176.300 -0.479 0.000 1.288 220 D CA -0.342 53.389 54.000 -0.449 0.000 1.008 220 D CB 0.403 41.074 40.800 -0.215 0.000 1.099 220 D HN 0.359 nan 8.370 nan 0.000 0.537 221 Y N -1.070 119.158 120.300 -0.120 0.000 2.496 221 Y HA 0.129 4.679 4.550 -0.000 0.000 0.313 221 Y C 0.872 176.721 175.900 -0.086 0.000 1.184 221 Y CA -0.273 57.745 58.100 -0.137 0.000 1.275 221 Y CB -0.890 37.468 38.460 -0.170 0.000 1.103 221 Y HN 0.237 nan 8.280 nan 0.000 0.513 222 T N -4.236 110.327 114.554 0.015 0.000 2.882 222 T HA 0.044 4.394 4.350 -0.000 0.000 0.287 222 T C 0.901 175.632 174.700 0.052 0.000 0.992 222 T CA -0.694 61.436 62.100 0.051 0.000 1.076 222 T CB 0.990 69.880 68.868 0.037 0.000 0.961 222 T HN 0.386 nan 8.240 nan 0.000 0.490 223 Y N 2.301 122.589 120.300 -0.020 0.000 2.181 223 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 223 Y C 1.705 177.589 175.900 -0.026 0.000 1.179 223 Y CA 2.188 60.273 58.100 -0.024 0.000 1.179 223 Y CB -0.602 37.858 38.460 -0.000 0.000 0.973 223 Y HN 0.781 nan 8.280 nan 0.000 0.519 224 D N -0.290 120.169 120.400 0.099 0.000 2.087 224 D HA -0.224 4.416 4.640 -0.000 0.000 0.192 224 D C 2.572 178.788 176.300 -0.140 0.000 0.993 224 D CA 2.333 56.324 54.000 -0.016 0.000 0.828 224 D CB -0.530 40.306 40.800 0.061 0.000 0.968 224 D HN 0.525 nan 8.370 nan 0.000 0.448 225 S N -0.324 115.308 115.700 -0.114 0.000 2.365 225 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 225 S C 2.369 176.853 174.600 -0.193 0.000 1.039 225 S CA 1.612 59.724 58.200 -0.146 0.000 1.033 225 S CB -1.364 61.743 63.200 -0.156 0.000 0.887 225 S HN 0.291 nan 8.310 nan 0.000 0.447 226 G N 1.549 110.211 108.800 -0.231 0.000 2.532 226 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.222 226 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.222 226 G C 1.323 176.065 174.900 -0.264 0.000 1.102 226 G CA 1.172 46.117 45.100 -0.259 0.000 0.742 226 G HN 0.666 nan 8.290 nan 0.000 0.577 227 I N -0.235 120.167 120.570 -0.280 0.000 2.494 227 I HA 0.017 4.187 4.170 -0.000 0.000 0.250 227 I C 2.580 178.612 176.117 -0.142 0.000 1.112 227 I CA 0.621 61.790 61.300 -0.218 0.000 1.438 227 I CB -0.271 37.600 38.000 -0.215 0.000 1.111 227 I HN 0.162 nan 8.210 nan 0.000 0.431 228 E N 1.757 121.878 120.200 -0.131 0.000 2.051 228 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 228 E C 2.403 178.942 176.600 -0.103 0.000 0.991 228 E CA 1.370 57.710 56.400 -0.099 0.000 0.799 228 E CB -0.253 29.392 29.700 -0.093 0.000 0.748 228 E HN 0.494 nan 8.360 nan 0.000 0.449 229 A N 1.375 124.117 122.820 -0.130 0.000 1.917 229 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 229 A C 2.571 180.089 177.584 -0.111 0.000 1.182 229 A CA 1.692 53.649 52.037 -0.132 0.000 0.633 229 A CB -0.880 18.015 19.000 -0.175 0.000 0.819 229 A HN 0.151 nan 8.150 nan 0.000 0.448 230 V N -0.086 119.759 119.914 -0.115 0.000 2.490 230 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 230 V C 2.234 178.288 176.094 -0.065 0.000 1.061 230 V CA 2.204 64.448 62.300 -0.093 0.000 1.064 230 V CB -1.043 30.725 31.823 -0.092 0.000 0.670 230 V HN 0.634 nan 8.190 nan 0.000 0.461 231 E N 0.602 120.765 120.200 -0.061 0.000 2.016 231 E HA -0.201 4.149 4.350 -0.000 0.000 0.190 231 E C 2.235 178.816 176.600 -0.033 0.000 0.985 231 E CA 1.095 57.471 56.400 -0.041 0.000 0.802 231 E CB -0.210 29.466 29.700 -0.040 0.000 0.762 231 E HN 0.490 nan 8.360 nan 0.000 0.448 232 K N 0.978 121.354 120.400 -0.040 0.000 2.286 232 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 232 K C 1.959 178.553 176.600 -0.011 0.000 1.045 232 K CA 0.778 57.049 56.287 -0.026 0.000 0.935 232 K CB 0.022 32.500 32.500 -0.038 0.000 0.737 232 K HN 0.075 nan 8.250 nan 0.000 0.460 233 L N 0.109 121.316 121.223 -0.027 0.000 2.131 233 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 233 L C 1.877 178.748 176.870 0.003 0.000 1.087 233 L CA 0.657 55.487 54.840 -0.017 0.000 0.767 233 L CB -0.089 41.925 42.059 -0.075 0.000 0.917 233 L HN 0.204 nan 8.230 nan 0.000 0.441 234 L N -0.763 120.455 121.223 -0.008 0.000 2.552 234 L HA -0.083 4.257 4.340 -0.000 0.000 0.227 234 L C 2.083 178.965 176.870 0.020 0.000 1.146 234 L CA 0.423 55.266 54.840 0.006 0.000 0.858 234 L CB -0.305 41.752 42.059 -0.004 0.000 0.969 234 L HN 0.259 nan 8.230 nan 0.000 0.451 235 E N 0.299 120.511 120.200 0.019 0.000 2.338 235 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 235 E C 0.522 177.144 176.600 0.037 0.000 1.007 235 E CA 0.259 56.671 56.400 0.021 0.000 0.849 235 E CB 0.207 29.915 29.700 0.013 0.000 0.774 235 E HN 0.372 nan 8.360 nan 0.000 0.506 236 E N 0.708 120.946 120.200 0.062 0.000 2.398 236 E HA -0.065 4.285 4.350 -0.000 0.000 0.263 236 E C 0.516 177.160 176.600 0.073 0.000 1.046 236 E CA 0.088 56.541 56.400 0.088 0.000 0.908 236 E CB 0.704 30.512 29.700 0.180 0.000 0.963 236 E HN -0.009 nan 8.360 nan 0.000 0.431 237 D N 1.987 122.421 120.400 0.058 0.000 2.097 237 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 237 D C -0.173 176.165 176.300 0.064 0.000 0.984 237 D CA 1.110 55.137 54.000 0.046 0.000 0.826 237 D CB 0.301 41.118 40.800 0.028 0.000 0.973 237 D HN 0.384 nan 8.370 nan 0.000 0.460 238 E N 1.980 122.232 120.200 0.086 0.000 1.963 238 E HA 0.164 4.514 4.350 -0.000 0.000 0.274 238 E C -0.395 176.333 176.600 0.213 0.000 1.061 238 E CA -0.111 56.364 56.400 0.125 0.000 0.847 238 E CB 0.806 30.567 29.700 0.101 0.000 1.083 238 E HN 0.022 nan 8.360 nan 0.000 0.402 239 K N 3.027 123.513 120.400 0.144 0.000 2.326 239 K HA 0.226 4.546 4.320 -0.000 0.000 0.275 239 K C -2.294 174.361 176.600 0.091 0.000 1.018 239 K CA -1.393 54.960 56.287 0.110 0.000 0.962 239 K CB 0.201 32.736 32.500 0.059 0.000 0.953 239 K HN 0.167 nan 8.250 nan 0.000 0.475 240 P HA 0.088 nan 4.420 nan 0.000 0.274 240 P C -0.029 177.254 177.300 -0.030 0.000 1.237 240 P CA -0.326 62.694 63.100 -0.132 0.000 0.793 240 P CB 0.941 32.434 31.700 -0.344 0.000 0.977 241 T N -2.785 111.773 114.554 0.006 0.000 3.003 241 T HA 0.600 4.950 4.350 -0.000 0.000 0.261 241 T C 0.220 174.885 174.700 -0.057 0.000 1.003 241 T CA -0.165 61.979 62.100 0.074 0.000 0.917 241 T CB 0.083 69.104 68.868 0.256 0.000 1.084 241 T HN 0.479 nan 8.240 nan 0.000 0.522 242 A N 1.170 123.877 122.820 -0.189 0.000 2.513 242 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 242 A C -1.320 176.172 177.584 -0.153 0.000 1.052 242 A CA -0.869 50.983 52.037 -0.309 0.000 0.714 242 A CB 1.037 19.588 19.000 -0.749 0.000 1.279 242 A HN 0.428 nan 8.150 nan 0.000 0.397 243 I N 2.288 122.807 120.570 -0.085 0.000 2.436 243 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 243 I C -1.015 175.160 176.117 0.096 0.000 1.010 243 I CA -0.546 60.742 61.300 -0.020 0.000 1.098 243 I CB 1.859 39.821 38.000 -0.064 0.000 1.266 243 I HN 0.681 nan 8.210 nan 0.000 0.434 244 F N 7.966 127.906 119.950 -0.017 0.000 2.404 244 F HA 0.592 5.119 4.527 0.000 0.000 0.354 244 F C -0.703 175.193 175.800 0.161 0.000 1.122 244 F CA -0.804 57.223 58.000 0.044 0.000 1.080 244 F CB 1.061 40.050 39.000 -0.019 0.000 1.131 244 F HN 0.059 nan 8.300 nan 0.000 0.471 245 V N 6.465 126.221 119.914 -0.264 0.000 2.459 245 V HA 0.342 4.461 4.120 -0.000 0.000 0.295 245 V C 1.116 176.934 176.094 -0.460 0.000 1.029 245 V CA -0.285 61.815 62.300 -0.334 0.000 0.874 245 V CB 1.207 32.919 31.823 -0.185 0.000 0.985 245 V HN 0.962 nan 8.190 nan 0.000 0.438 246 G N 2.545 111.099 108.800 -0.410 0.000 2.615 246 G HA2 0.073 4.033 3.960 -0.000 0.000 0.213 246 G HA3 0.073 4.033 3.960 -0.000 0.000 0.213 246 G C 0.603 175.344 174.900 -0.265 0.000 1.135 246 G CA 1.365 46.252 45.100 -0.355 0.000 0.772 246 G HN 0.812 nan 8.290 nan 0.000 0.542 247 T N -1.833 112.640 114.554 -0.135 0.000 3.343 247 T HA 0.218 4.568 4.350 -0.000 0.000 0.383 247 T C 0.135 174.826 174.700 -0.015 0.000 1.615 247 T CA -0.219 61.853 62.100 -0.046 0.000 1.153 247 T CB 0.718 69.507 68.868 -0.133 0.000 1.434 247 T HN -0.097 nan 8.240 nan 0.000 0.476 248 D N 1.957 122.378 120.400 0.035 0.000 2.347 248 D HA -0.212 4.428 4.640 -0.000 0.000 0.189 248 D C 1.708 178.020 176.300 0.019 0.000 1.020 248 D CA 2.520 56.538 54.000 0.030 0.000 0.875 248 D CB 0.153 40.984 40.800 0.052 0.000 0.928 248 D HN 0.869 nan 8.370 nan 0.000 0.454 249 E N -0.677 119.540 120.200 0.028 0.000 2.208 249 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 249 E C 1.984 178.616 176.600 0.053 0.000 0.988 249 E CA 0.757 57.198 56.400 0.069 0.000 0.828 249 E CB -0.113 29.637 29.700 0.082 0.000 0.763 249 E HN 0.306 nan 8.360 nan 0.000 0.478 250 M N 0.251 119.836 119.600 -0.025 0.000 2.349 250 M HA 0.107 4.587 4.480 -0.000 0.000 0.266 250 M C 2.370 178.582 176.300 -0.146 0.000 1.076 250 M CA 1.016 56.251 55.300 -0.109 0.000 1.126 250 M CB 0.060 32.576 32.600 -0.140 0.000 1.392 250 M HN 0.296 nan 8.290 nan 0.000 0.440 251 A N 0.407 123.167 122.820 -0.101 0.000 1.969 251 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 251 A C 1.995 179.500 177.584 -0.131 0.000 1.169 251 A CA 1.279 53.255 52.037 -0.102 0.000 0.635 251 A CB -0.504 18.463 19.000 -0.054 0.000 0.810 251 A HN 0.342 nan 8.150 nan 0.000 0.445 252 L N -0.371 120.790 121.223 -0.103 0.000 2.072 252 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 252 L C 2.664 179.311 176.870 -0.372 0.000 1.079 252 L CA 1.829 56.572 54.840 -0.161 0.000 0.752 252 L CB -0.984 41.115 42.059 0.067 0.000 0.906 252 L HN 0.377 nan 8.230 nan 0.000 0.436 253 G N -1.529 107.010 108.800 -0.436 0.000 2.422 253 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 253 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 253 G C 1.594 176.242 174.900 -0.421 0.000 1.140 253 G CA 0.934 45.535 45.100 -0.832 0.000 0.775 253 G HN 0.266 nan 8.290 nan 0.000 0.545 254 V N 1.435 121.174 119.914 -0.292 0.000 2.427 254 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 254 V C 2.759 178.769 176.094 -0.140 0.000 1.051 254 V CA 0.897 63.083 62.300 -0.190 0.000 1.048 254 V CB -0.270 31.459 31.823 -0.157 0.000 0.666 254 V HN 0.275 nan 8.190 nan 0.000 0.456 255 I N 0.128 120.596 120.570 -0.170 0.000 2.090 255 I HA -0.243 3.927 4.170 -0.000 0.000 0.236 255 I C 2.417 178.538 176.117 0.007 0.000 1.064 255 I CA 2.104 63.347 61.300 -0.096 0.000 1.324 255 I CB -1.573 36.343 38.000 -0.140 0.000 1.044 255 I HN 0.440 nan 8.210 nan 0.000 0.399 256 H N 0.464 119.532 119.070 -0.004 0.000 2.251 256 H HA -0.159 4.396 4.556 -0.000 0.000 0.294 256 H C 2.322 177.635 175.328 -0.025 0.000 1.078 256 H CA 1.028 57.083 56.048 0.011 0.000 1.246 256 H CB -0.687 29.117 29.762 0.069 0.000 1.358 256 H HN 0.432 nan 8.280 nan 0.000 0.488 257 G N 0.515 109.348 108.800 0.054 0.000 2.547 257 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.221 257 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.221 257 G C 1.860 176.758 174.900 -0.004 0.000 1.140 257 G CA 1.140 46.235 45.100 -0.010 0.000 0.760 257 G HN 0.535 nan 8.290 nan 0.000 0.583 258 A N -0.240 122.574 122.820 -0.009 0.000 2.014 258 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 258 A C 2.324 179.919 177.584 0.017 0.000 1.163 258 A CA 1.681 53.715 52.037 -0.006 0.000 0.652 258 A CB -0.207 18.782 19.000 -0.018 0.000 0.808 258 A HN 0.499 nan 8.150 nan 0.000 0.449 259 Q N -0.524 119.302 119.800 0.042 0.000 2.096 259 Q HA -0.133 4.207 4.340 -0.000 0.000 0.197 259 Q C 1.328 177.349 176.000 0.035 0.000 0.964 259 Q CA 1.300 57.132 55.803 0.049 0.000 0.838 259 Q CB -0.201 28.585 28.738 0.081 0.000 0.906 259 Q HN 0.575 nan 8.270 nan 0.000 0.444 260 D N 0.535 120.956 120.400 0.035 0.000 2.158 260 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 260 D C 1.646 177.954 176.300 0.014 0.000 0.995 260 D CA 0.919 54.932 54.000 0.021 0.000 0.846 260 D CB -0.020 40.792 40.800 0.020 0.000 0.941 260 D HN 0.033 nan 8.370 nan 0.000 0.456 261 R N -0.438 120.069 120.500 0.011 0.000 2.293 261 R HA 0.029 4.369 4.340 -0.000 0.000 0.219 261 R C 1.207 177.513 176.300 0.010 0.000 1.091 261 R CA 0.948 57.053 56.100 0.007 0.000 1.004 261 R CB -0.258 30.044 30.300 0.004 0.000 0.865 261 R HN 0.301 nan 8.270 nan 0.000 0.469 262 G N 0.291 109.100 108.800 0.014 0.000 2.131 262 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.201 262 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.201 262 G C -0.371 174.539 174.900 0.017 0.000 1.000 262 G CA -0.395 44.713 45.100 0.015 0.000 0.680 262 G HN 0.076 nan 8.290 nan 0.000 0.514 263 L N 0.555 121.789 121.223 0.019 0.000 2.332 263 L HA 0.685 5.025 4.340 -0.000 0.000 0.269 263 L C 0.200 177.085 176.870 0.025 0.000 1.016 263 L CA -1.206 53.647 54.840 0.020 0.000 0.809 263 L CB 1.206 43.275 42.059 0.017 0.000 1.280 263 L HN 0.183 nan 8.230 nan 0.000 0.447 264 N N 0.067 118.783 118.700 0.027 0.000 2.384 264 N HA 0.643 5.383 4.740 -0.000 0.000 0.301 264 N C -1.281 174.250 175.510 0.034 0.000 1.133 264 N CA -0.461 52.608 53.050 0.032 0.000 0.853 264 N CB 2.350 40.855 38.487 0.031 0.000 1.241 264 N HN 0.180 nan 8.380 nan 0.000 0.502 265 V N 2.265 122.202 119.914 0.038 0.000 2.487 265 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 265 V C -1.449 174.672 176.094 0.044 0.000 1.028 265 V CA -1.161 61.162 62.300 0.038 0.000 0.860 265 V CB 2.370 34.213 31.823 0.033 0.000 0.991 265 V HN 0.623 nan 8.190 nan 0.000 0.427 266 P HA 0.019 nan 4.420 nan 0.000 0.240 266 P C 0.969 178.307 177.300 0.063 0.000 1.190 266 P CA 0.336 63.472 63.100 0.060 0.000 0.781 266 P CB 0.350 32.095 31.700 0.074 0.000 0.931 267 N N 1.023 119.754 118.700 0.052 0.000 2.171 267 N HA -0.208 4.532 4.740 -0.000 0.000 0.200 267 N C 0.999 176.539 175.510 0.051 0.000 0.991 267 N CA 1.885 54.963 53.050 0.046 0.000 0.906 267 N CB -0.561 37.948 38.487 0.036 0.000 1.060 267 N HN 0.312 nan 8.380 nan 0.000 0.510 268 D N 0.382 120.812 120.400 0.049 0.000 2.799 268 D HA 0.187 4.827 4.640 -0.000 0.000 0.267 268 D C 0.883 177.222 176.300 0.063 0.000 1.468 268 D CA 0.061 54.091 54.000 0.050 0.000 1.077 268 D CB -0.250 40.571 40.800 0.034 0.000 1.065 268 D HN 0.202 nan 8.370 nan 0.000 0.359 269 L N -0.326 120.920 121.223 0.039 0.000 2.334 269 L HA 0.624 4.964 4.340 -0.000 0.000 0.275 269 L C -0.249 176.629 176.870 0.013 0.000 1.036 269 L CA -0.774 54.077 54.840 0.019 0.000 0.807 269 L CB 1.565 43.614 42.059 -0.017 0.000 1.231 269 L HN -0.161 nan 8.230 nan 0.000 0.438 270 E N 2.317 122.505 120.200 -0.020 0.000 2.202 270 E HA 0.679 5.029 4.350 -0.000 0.000 0.272 270 E C -1.184 175.396 176.600 -0.033 0.000 0.951 270 E CA -0.749 55.646 56.400 -0.008 0.000 0.813 270 E CB 2.560 32.269 29.700 0.016 0.000 1.151 270 E HN 0.447 nan 8.360 nan 0.000 0.398 271 I N 1.838 122.410 120.570 0.003 0.000 2.785 271 I HA 0.453 4.623 4.170 -0.000 0.000 0.302 271 I C -0.621 175.523 176.117 0.045 0.000 1.069 271 I CA -0.480 60.827 61.300 0.012 0.000 1.045 271 I CB 1.702 39.697 38.000 -0.009 0.000 1.236 271 I HN 0.394 nan 8.210 nan 0.000 0.429 272 I N 2.525 123.149 120.570 0.090 0.000 2.586 272 I HA 0.481 4.651 4.170 -0.000 0.000 0.288 272 I C 0.263 176.477 176.117 0.161 0.000 1.147 272 I CA -0.384 60.988 61.300 0.121 0.000 1.047 272 I CB 1.912 40.007 38.000 0.159 0.000 1.244 272 I HN 0.740 nan 8.210 nan 0.000 0.429 273 G N 4.553 113.404 108.800 0.085 0.000 2.630 273 G HA2 0.653 4.613 3.960 -0.000 0.000 0.223 273 G HA3 0.653 4.613 3.960 -0.000 0.000 0.223 273 G C -1.434 173.572 174.900 0.176 0.000 1.434 273 G CA -0.072 45.078 45.100 0.084 0.000 1.057 273 G HN 0.378 nan 8.290 nan 0.000 0.570 274 F N -1.935 118.009 119.950 -0.011 0.000 2.688 274 F HA 0.411 4.938 4.527 -0.000 0.000 0.308 274 F C -0.293 175.515 175.800 0.013 0.000 1.117 274 F CA -0.308 57.701 58.000 0.014 0.000 0.976 274 F CB 2.111 41.091 39.000 -0.034 0.000 1.291 274 F HN 0.572 nan 8.300 nan 0.000 0.439 275 D N 1.126 121.653 120.400 0.211 0.000 2.139 275 D HA -0.248 4.392 4.640 -0.000 0.000 0.166 275 D C 0.366 176.727 176.300 0.102 0.000 1.145 275 D CA 1.701 55.848 54.000 0.245 0.000 1.097 275 D CB -0.999 39.979 40.800 0.296 0.000 1.164 275 D HN 0.698 nan 8.370 nan 0.000 0.513 276 N N 0.227 118.949 118.700 0.036 0.000 2.727 276 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 276 N C -0.167 175.365 175.510 0.036 0.000 1.048 276 N CA 1.790 54.846 53.050 0.010 0.000 0.714 276 N CB -1.161 37.314 38.487 -0.020 0.000 0.959 276 N HN 0.705 nan 8.380 nan 0.000 0.544 277 T N -3.007 111.583 114.554 0.061 0.000 2.667 277 T HA 0.171 4.520 4.350 -0.000 0.000 0.305 277 T C 1.515 176.237 174.700 0.037 0.000 1.022 277 T CA 0.162 62.298 62.100 0.060 0.000 0.995 277 T CB 0.599 69.514 68.868 0.078 0.000 1.026 277 T HN 0.335 nan 8.240 nan 0.000 0.527 278 R N -0.262 120.257 120.500 0.032 0.000 2.235 278 R HA 0.062 4.402 4.340 -0.000 0.000 0.213 278 R C 2.102 178.417 176.300 0.024 0.000 1.059 278 R CA 0.501 56.615 56.100 0.023 0.000 0.997 278 R CB -0.703 29.608 30.300 0.018 0.000 0.884 278 R HN 0.484 nan 8.270 nan 0.000 0.462 279 L N 0.255 121.496 121.223 0.030 0.000 2.353 279 L HA -0.113 4.227 4.340 -0.000 0.000 0.220 279 L C 2.348 179.234 176.870 0.028 0.000 1.133 279 L CA 1.186 56.044 54.840 0.031 0.000 0.798 279 L CB -0.514 41.568 42.059 0.038 0.000 0.922 279 L HN 0.069 nan 8.230 nan 0.000 0.445 280 S N -0.911 114.804 115.700 0.024 0.000 2.419 280 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 280 S C 2.091 176.701 174.600 0.018 0.000 1.019 280 S CA 1.834 60.044 58.200 0.017 0.000 0.982 280 S CB -0.204 63.002 63.200 0.010 0.000 0.789 280 S HN 0.684 nan 8.310 nan 0.000 0.490 281 T N -1.678 112.888 114.554 0.020 0.000 3.014 281 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 281 T C 1.158 175.874 174.700 0.028 0.000 1.060 281 T CA -0.092 62.022 62.100 0.022 0.000 1.040 281 T CB -0.219 68.660 68.868 0.017 0.000 0.971 281 T HN 0.343 nan 8.240 nan 0.000 0.497 282 M N 2.952 122.570 119.600 0.030 0.000 2.729 282 M HA 0.317 4.797 4.480 -0.000 0.000 0.229 282 M C -0.522 175.813 176.300 0.058 0.000 1.280 282 M CA -0.307 55.015 55.300 0.036 0.000 1.012 282 M CB -0.199 32.419 32.600 0.029 0.000 1.603 282 M HN 0.196 nan 8.290 nan 0.000 0.452 283 V N -1.900 118.051 119.914 0.062 0.000 3.164 283 V HA 0.697 4.817 4.120 -0.000 0.000 0.313 283 V C -0.700 175.445 176.094 0.085 0.000 1.188 283 V CA -1.202 61.155 62.300 0.095 0.000 1.058 283 V CB 2.272 34.135 31.823 0.067 0.000 1.110 283 V HN 0.270 nan 8.190 nan 0.000 0.453 284 R N 1.995 122.562 120.500 0.111 0.000 2.539 284 R HA 0.590 4.930 4.340 -0.000 0.000 0.295 284 R C -2.798 173.556 176.300 0.091 0.000 1.138 284 R CA -1.288 54.862 56.100 0.084 0.000 0.936 284 R CB 1.798 32.142 30.300 0.074 0.000 1.182 284 R HN 0.798 nan 8.270 nan 0.000 0.459 285 P HA 0.052 nan 4.420 nan 0.000 0.277 285 P C -0.954 176.374 177.300 0.046 0.000 1.276 285 P CA -0.364 62.768 63.100 0.052 0.000 0.788 285 P CB 0.764 32.493 31.700 0.048 0.000 1.114 286 Q N 0.394 120.219 119.800 0.041 0.000 2.307 286 Q HA 0.213 4.553 4.340 -0.000 0.000 0.259 286 Q C -0.015 176.002 176.000 0.028 0.000 0.998 286 Q CA -0.716 55.107 55.803 0.034 0.000 0.923 286 Q CB 0.580 29.339 28.738 0.034 0.000 1.196 286 Q HN 0.374 nan 8.270 nan 0.000 0.416 287 L N 3.272 124.505 121.223 0.017 0.000 2.601 287 L HA -0.009 4.331 4.340 -0.000 0.000 0.277 287 L C -0.188 176.678 176.870 -0.007 0.000 1.219 287 L CA 1.269 56.112 54.840 0.006 0.000 0.915 287 L CB 0.484 42.542 42.059 -0.001 0.000 1.160 287 L HN 0.583 nan 8.230 nan 0.000 0.494 288 T N 4.840 119.385 114.554 -0.015 0.000 2.749 288 T HA 0.259 4.609 4.350 -0.000 0.000 0.295 288 T C 0.095 174.734 174.700 -0.103 0.000 0.936 288 T CA -0.066 61.988 62.100 -0.077 0.000 1.060 288 T CB 0.749 69.572 68.868 -0.075 0.000 0.904 288 T HN 0.699 nan 8.240 nan 0.000 0.500 289 S N 2.396 118.008 115.700 -0.146 0.000 2.570 289 S HA 0.606 5.076 4.470 -0.000 0.000 0.286 289 S C -0.498 173.977 174.600 -0.209 0.000 1.099 289 S CA -0.761 57.364 58.200 -0.124 0.000 0.913 289 S CB 1.068 64.230 63.200 -0.064 0.000 1.085 289 S HN 0.431 nan 8.310 nan 0.000 0.480 290 V N 3.821 123.573 119.914 -0.269 0.000 2.508 290 V HA 0.262 4.382 4.120 -0.000 0.000 0.281 290 V C 0.087 175.951 176.094 -0.384 0.000 1.041 290 V CA -0.543 61.518 62.300 -0.399 0.000 1.016 290 V CB 0.933 32.299 31.823 -0.762 0.000 0.984 290 V HN 0.663 nan 8.190 nan 0.000 0.478 291 V N 5.648 125.446 119.914 -0.193 0.000 2.508 291 V HA 0.243 4.363 4.120 -0.000 0.000 0.281 291 V C 0.201 176.280 176.094 -0.025 0.000 1.041 291 V CA 0.004 62.252 62.300 -0.087 0.000 1.016 291 V CB 0.953 32.758 31.823 -0.030 0.000 0.984 291 V HN 1.002 nan 8.190 nan 0.000 0.478 292 Q N 7.628 127.451 119.800 0.038 0.000 2.290 292 Q HA 0.396 4.736 4.340 -0.000 0.000 0.269 292 Q C -2.661 173.411 176.000 0.120 0.000 1.016 292 Q CA -1.888 54.004 55.803 0.149 0.000 0.754 292 Q CB 2.951 31.878 28.738 0.315 0.000 1.247 292 Q HN 0.538 nan 8.270 nan 0.000 0.451 293 P HA 0.094 nan 4.420 nan 0.000 0.238 293 P C 0.252 177.590 177.300 0.063 0.000 1.794 293 P CA -0.154 62.992 63.100 0.077 0.000 1.088 293 P CB 0.440 32.185 31.700 0.074 0.000 1.923 294 M N 1.993 121.605 119.600 0.019 0.000 2.110 294 M HA -0.231 4.249 4.480 -0.000 0.000 0.257 294 M C 1.967 178.247 176.300 -0.034 0.000 1.071 294 M CA 2.213 57.457 55.300 -0.095 0.000 1.096 294 M CB -1.567 30.875 32.600 -0.263 0.000 1.300 294 M HN 0.197 nan 8.290 nan 0.000 0.411 295 Y N 0.953 121.200 120.300 -0.088 0.000 2.193 295 Y HA -0.305 4.245 4.550 -0.000 0.000 0.285 295 Y C 1.765 177.638 175.900 -0.046 0.000 1.166 295 Y CA 2.162 60.224 58.100 -0.063 0.000 1.181 295 Y CB -0.491 37.944 38.460 -0.042 0.000 0.976 295 Y HN 0.337 nan 8.280 nan 0.000 0.520 296 D N 0.105 120.618 120.400 0.188 0.000 2.117 296 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 296 D C 2.235 178.534 176.300 -0.002 0.000 0.982 296 D CA 1.612 55.676 54.000 0.108 0.000 0.828 296 D CB -0.306 40.557 40.800 0.106 0.000 0.967 296 D HN 0.340 nan 8.370 nan 0.000 0.464 297 I N 0.995 121.560 120.570 -0.009 0.000 2.286 297 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 297 I C 2.382 178.454 176.117 -0.076 0.000 1.115 297 I CA 1.175 62.461 61.300 -0.023 0.000 1.392 297 I CB -1.650 36.349 38.000 -0.002 0.000 1.065 297 I HN -0.004 nan 8.210 nan 0.000 0.418 298 G N 1.019 109.735 108.800 -0.139 0.000 2.637 298 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 298 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 298 G C 1.875 176.636 174.900 -0.232 0.000 1.289 298 G CA 1.610 46.584 45.100 -0.209 0.000 0.816 298 G HN 0.463 nan 8.290 nan 0.000 0.580 299 A N -0.067 122.549 122.820 -0.339 0.000 1.879 299 A HA -0.206 4.114 4.320 -0.000 0.000 0.222 299 A C 2.592 180.077 177.584 -0.166 0.000 1.368 299 A CA 3.273 55.149 52.037 -0.268 0.000 0.707 299 A CB -1.290 17.597 19.000 -0.188 0.000 0.846 299 A HN 0.625 nan 8.150 nan 0.000 0.468 300 V N -0.273 119.581 119.914 -0.101 0.000 2.453 300 V HA -0.296 3.824 4.120 -0.000 0.000 0.252 300 V C 2.973 179.020 176.094 -0.078 0.000 1.068 300 V CA 2.279 64.536 62.300 -0.071 0.000 1.070 300 V CB -1.411 30.393 31.823 -0.030 0.000 0.664 300 V HN 0.742 nan 8.190 nan 0.000 0.461 301 A N -0.626 122.144 122.820 -0.084 0.000 1.930 301 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 301 A C 2.131 179.656 177.584 -0.097 0.000 1.175 301 A CA 2.318 54.314 52.037 -0.068 0.000 0.627 301 A CB -0.424 18.542 19.000 -0.056 0.000 0.815 301 A HN 0.513 nan 8.150 nan 0.000 0.443 302 M N -0.647 118.863 119.600 -0.149 0.000 2.160 302 M HA 0.034 4.514 4.480 -0.000 0.000 0.264 302 M C 2.020 178.164 176.300 -0.260 0.000 1.073 302 M CA 1.977 57.155 55.300 -0.203 0.000 1.142 302 M CB -0.373 32.087 32.600 -0.232 0.000 1.358 302 M HN 0.288 nan 8.290 nan 0.000 0.422 303 R N 0.707 121.039 120.500 -0.280 0.000 2.096 303 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 303 R C 2.159 178.354 176.300 -0.175 0.000 1.139 303 R CA 2.412 58.317 56.100 -0.325 0.000 0.952 303 R CB -1.550 28.613 30.300 -0.228 0.000 0.854 303 R HN 0.616 nan 8.270 nan 0.000 0.436 304 L N -0.340 120.830 121.223 -0.088 0.000 2.131 304 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 304 L C 2.016 178.919 176.870 0.054 0.000 1.092 304 L CA 1.368 56.211 54.840 0.003 0.000 0.759 304 L CB -0.349 41.733 42.059 0.040 0.000 0.903 304 L HN 0.354 nan 8.230 nan 0.000 0.435 305 L N -0.074 121.132 121.223 -0.028 0.000 2.093 305 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 305 L C 2.675 179.505 176.870 -0.067 0.000 1.085 305 L CA 2.365 57.186 54.840 -0.033 0.000 0.755 305 L CB -0.858 41.130 42.059 -0.119 0.000 0.904 305 L HN 0.635 nan 8.230 nan 0.000 0.435 306 T N -2.913 111.536 114.554 -0.176 0.000 2.684 306 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 306 T C 1.944 176.656 174.700 0.020 0.000 1.036 306 T CA 1.685 63.687 62.100 -0.163 0.000 1.148 306 T CB -0.470 68.247 68.868 -0.252 0.000 0.863 306 T HN 0.369 nan 8.240 nan 0.000 0.436 307 K N 0.004 120.420 120.400 0.027 0.000 1.991 307 K HA -0.098 4.222 4.320 -0.000 0.000 0.212 307 K C 2.224 178.846 176.600 0.036 0.000 1.049 307 K CA 1.815 58.120 56.287 0.030 0.000 0.932 307 K CB -0.565 31.923 32.500 -0.019 0.000 0.717 307 K HN 0.323 nan 8.250 nan 0.000 0.441 308 Y N 0.970 121.260 120.300 -0.016 0.000 2.241 308 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 308 Y C 2.291 178.193 175.900 0.003 0.000 1.166 308 Y CA 1.526 59.621 58.100 -0.010 0.000 1.203 308 Y CB -0.086 38.360 38.460 -0.023 0.000 0.977 308 Y HN 0.105 nan 8.280 nan 0.000 0.529 309 M N -1.471 118.227 119.600 0.163 0.000 2.287 309 M HA -0.123 4.357 4.480 -0.000 0.000 0.266 309 M C 1.029 177.415 176.300 0.144 0.000 1.079 309 M CA 1.376 56.754 55.300 0.131 0.000 1.146 309 M CB -0.230 32.420 32.600 0.083 0.000 1.374 309 M HN 0.174 nan 8.290 nan 0.000 0.435 310 N N 0.412 119.194 118.700 0.138 0.000 2.314 310 N HA 0.065 4.805 4.740 -0.000 0.000 0.200 310 N C -0.786 174.773 175.510 0.080 0.000 1.135 310 N CA -0.120 53.009 53.050 0.133 0.000 0.835 310 N CB 0.257 38.841 38.487 0.162 0.000 0.989 310 N HN 0.095 nan 8.380 nan 0.000 0.478 311 K N 1.253 121.691 120.400 0.064 0.000 4.405 311 K HA -0.237 4.083 4.320 -0.000 0.000 0.287 311 K C -0.447 176.153 176.600 0.001 0.000 0.905 311 K CA 0.627 56.927 56.287 0.022 0.000 0.867 311 K CB -0.798 31.720 32.500 0.029 0.000 1.652 311 K HN 0.483 nan 8.250 nan 0.000 0.435 312 E N -0.340 119.847 120.200 -0.021 0.000 3.319 312 E HA 0.333 4.683 4.350 -0.000 0.000 0.355 312 E C -0.186 176.374 176.600 -0.068 0.000 0.486 312 E CA -0.615 55.772 56.400 -0.023 0.000 2.305 312 E CB 0.622 30.321 29.700 -0.003 0.000 2.119 312 E HN 0.239 nan 8.360 nan 0.000 0.464 313 T N 1.220 115.728 114.554 -0.078 0.000 2.949 313 T HA 0.284 4.634 4.350 -0.000 0.000 0.300 313 T C -0.776 173.847 174.700 -0.128 0.000 0.988 313 T CA -0.596 61.441 62.100 -0.105 0.000 0.993 313 T CB 1.295 70.125 68.868 -0.064 0.000 0.984 313 T HN 0.081 nan 8.240 nan 0.000 0.442 314 V N 3.705 123.491 119.914 -0.213 0.000 2.415 314 V HA 0.087 4.207 4.120 -0.000 0.000 0.267 314 V C 1.560 177.589 176.094 -0.107 0.000 1.042 314 V CA -0.150 62.029 62.300 -0.201 0.000 1.000 314 V CB 0.393 31.990 31.823 -0.377 0.000 1.015 314 V HN 0.969 nan 8.190 nan 0.000 0.478 315 D N 4.153 124.516 120.400 -0.062 0.000 2.092 315 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 315 D C 0.977 177.263 176.300 -0.024 0.000 0.994 315 D CA 1.758 55.736 54.000 -0.035 0.000 0.828 315 D CB 0.273 41.061 40.800 -0.021 0.000 0.963 315 D HN 0.582 nan 8.370 nan 0.000 0.450 316 S N -2.108 113.584 115.700 -0.013 0.000 2.572 316 S HA 0.397 4.867 4.470 -0.000 0.000 0.274 316 S C 0.263 174.886 174.600 0.038 0.000 1.150 316 S CA -0.151 58.055 58.200 0.009 0.000 0.944 316 S CB 1.364 64.569 63.200 0.009 0.000 1.071 316 S HN 0.228 nan 8.310 nan 0.000 0.479 317 S N 4.009 119.757 115.700 0.080 0.000 2.524 317 S HA 0.249 4.719 4.470 -0.000 0.000 0.216 317 S C 0.646 175.300 174.600 0.090 0.000 0.987 317 S CA -0.239 58.058 58.200 0.161 0.000 0.909 317 S CB -0.032 63.349 63.200 0.303 0.000 0.781 317 S HN 0.725 nan 8.310 nan 0.000 0.521 318 I N 3.643 124.244 120.570 0.051 0.000 2.347 318 I HA 0.443 4.613 4.170 -0.000 0.000 0.283 318 I C -0.968 175.157 176.117 0.013 0.000 1.058 318 I CA -0.581 60.735 61.300 0.025 0.000 1.202 318 I CB 0.739 38.749 38.000 0.017 0.000 1.386 318 I HN 0.008 nan 8.210 nan 0.000 0.475 319 V N 6.910 126.829 119.914 0.008 0.000 3.096 319 V HA 0.518 4.638 4.120 -0.000 0.000 0.319 319 V C -0.110 175.972 176.094 -0.020 0.000 1.082 319 V CA -0.671 61.629 62.300 -0.001 0.000 1.022 319 V CB 1.694 33.519 31.823 0.004 0.000 1.103 319 V HN 0.707 nan 8.190 nan 0.000 0.455 320 Q N 1.396 121.184 119.800 -0.019 0.000 3.402 320 Q HA 0.380 4.720 4.340 -0.000 0.000 0.196 320 Q C -1.380 174.617 176.000 -0.005 0.000 0.825 320 Q CA -0.248 55.534 55.803 -0.035 0.000 0.814 320 Q CB 1.206 29.918 28.738 -0.043 0.000 1.454 320 Q HN 0.701 nan 8.270 nan 0.000 0.460 321 L N 2.302 123.529 121.223 0.005 0.000 2.482 321 L HA 0.288 4.628 4.340 -0.000 0.000 0.273 321 L C -1.774 175.130 176.870 0.057 0.000 1.228 321 L CA -1.483 53.373 54.840 0.027 0.000 0.827 321 L CB -0.392 41.686 42.059 0.032 0.000 1.099 321 L HN 0.320 nan 8.230 nan 0.000 0.494 322 P HA 0.010 nan 4.420 nan 0.000 0.271 322 P C -0.985 176.381 177.300 0.110 0.000 1.233 322 P CA 0.327 63.455 63.100 0.046 0.000 0.795 322 P CB 0.334 32.035 31.700 0.001 0.000 0.936 323 H N -0.735 118.339 119.070 0.007 0.000 3.037 323 H HA 0.707 5.262 4.556 -0.000 0.000 0.355 323 H C -0.840 174.482 175.328 -0.010 0.000 1.263 323 H CA -0.982 55.066 56.048 -0.000 0.000 1.129 323 H CB 1.843 31.613 29.762 0.013 0.000 1.861 323 H HN 0.613 nan 8.280 nan 0.000 0.546 324 R N 1.423 121.933 120.500 0.018 0.000 2.829 324 R HA 0.644 4.984 4.340 -0.000 0.000 0.267 324 R C -1.557 174.725 176.300 -0.030 0.000 1.051 324 R CA -0.956 55.122 56.100 -0.035 0.000 0.927 324 R CB 1.124 31.398 30.300 -0.043 0.000 1.292 324 R HN 0.442 nan 8.270 nan 0.000 0.445 325 I N 0.615 121.137 120.570 -0.080 0.000 2.530 325 I HA 0.344 4.514 4.170 -0.000 0.000 0.297 325 I C -0.473 175.453 176.117 -0.318 0.000 1.011 325 I CA -1.014 60.105 61.300 -0.301 0.000 1.107 325 I CB 2.160 39.825 38.000 -0.559 0.000 1.285 325 I HN 0.496 nan 8.210 nan 0.000 0.436 326 E N 5.606 125.586 120.200 -0.366 0.000 2.256 326 E HA 0.280 4.629 4.350 -0.000 0.000 0.243 326 E C -1.188 175.274 176.600 -0.229 0.000 0.925 326 E CA -0.571 55.719 56.400 -0.183 0.000 0.748 326 E CB 0.827 30.472 29.700 -0.091 0.000 1.206 326 E HN 0.265 nan 8.360 nan 0.000 0.428 327 F N 2.805 122.763 119.950 0.013 0.000 2.490 327 F HA 0.142 4.669 4.527 -0.000 0.000 0.357 327 F C 1.621 177.432 175.800 0.017 0.000 1.166 327 F CA 0.154 58.164 58.000 0.017 0.000 1.116 327 F CB 0.355 39.365 39.000 0.017 0.000 1.171 327 F HN 0.115 nan 8.300 nan 0.000 0.576 328 R N 1.891 122.463 120.500 0.119 0.000 1.961 328 R HA 0.277 4.617 4.340 -0.000 0.000 0.114 328 R C 0.657 177.016 176.300 0.098 0.000 1.571 328 R CA -0.402 55.752 56.100 0.089 0.000 1.654 328 R CB 0.029 30.356 30.300 0.045 0.000 1.262 328 R HN 0.382 nan 8.270 nan 0.000 0.547 329 Q N 0.087 119.930 119.800 0.071 0.000 2.217 329 Q HA 0.099 4.438 4.340 -0.000 0.000 0.217 329 Q C 0.961 177.001 176.000 0.066 0.000 0.844 329 Q CA 0.076 55.921 55.803 0.070 0.000 0.957 329 Q CB 1.160 29.931 28.738 0.055 0.000 1.127 329 Q HN 0.427 nan 8.270 nan 0.000 0.503 330 S N -0.620 115.116 115.700 0.059 0.000 2.727 330 S HA 0.070 4.540 4.470 -0.000 0.000 0.226 330 S C 0.529 175.168 174.600 0.064 0.000 0.963 330 S CA 0.272 58.501 58.200 0.049 0.000 0.950 330 S CB 0.080 63.297 63.200 0.029 0.000 0.779 330 S HN 0.138 nan 8.310 nan 0.000 0.532 331 T N 1.586 116.196 114.554 0.093 0.000 3.705 331 T HA 0.320 4.670 4.350 -0.000 0.000 0.342 331 T C -0.815 173.966 174.700 0.134 0.000 1.043 331 T CA -0.952 61.221 62.100 0.122 0.000 1.071 331 T CB 0.953 69.915 68.868 0.156 0.000 1.124 331 T HN 0.591 nan 8.240 nan 0.000 0.467 332 K N 0.000 120.467 120.400 0.112 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.337 56.287 0.083 0.000 0.838 332 K CB 0.000 32.538 32.500 0.064 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543