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 2h6h_1_A DATA FIRST_RESID 55 DATA SEQUENCE FVSLDSPSYV LYRDRAEWAD IDPVPQNDGP NPVVQIIYSD KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLKSL QKDLHEEMNY DATA SEQUENCE ITAIIEEQPK NYQVWHHRRV LVEWLRDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFK LWDNELQYVD QLLKEDVRNN SVWNQRYFVI SNTTGYNDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSKYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHST 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.818 175.800 0.030 0.000 0.967 55 F CA 0.000 58.014 58.000 0.024 0.000 1.383 55 F CB 0.000 39.012 39.000 0.021 0.000 1.145 56 V N 1.851 121.938 119.914 0.288 0.000 2.483 56 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 56 V C -0.209 176.006 176.094 0.201 0.000 1.035 56 V CA -0.070 62.345 62.300 0.191 0.000 0.896 56 V CB 1.593 33.513 31.823 0.161 0.000 0.986 56 V HN 0.426 nan 8.190 nan 0.000 0.447 57 S N 4.528 120.308 115.700 0.132 0.000 2.652 57 S HA 0.393 4.863 4.470 -0.000 0.000 0.270 57 S C 1.045 175.591 174.600 -0.090 0.000 1.243 57 S CA -0.487 57.739 58.200 0.044 0.000 0.999 57 S CB 1.197 64.405 63.200 0.013 0.000 0.973 57 S HN 0.751 nan 8.310 nan 0.000 0.544 58 L N 1.678 122.715 121.223 -0.310 0.000 2.187 58 L HA -0.095 4.245 4.340 -0.000 0.000 0.213 58 L C 0.983 177.565 176.870 -0.481 0.000 1.100 58 L CA 1.399 55.789 54.840 -0.751 0.000 0.765 58 L CB -0.323 41.453 42.059 -0.473 0.000 0.904 58 L HN 0.668 nan 8.230 nan 0.000 0.437 59 D N -1.854 118.423 120.400 -0.205 0.000 2.369 59 D HA 0.031 4.671 4.640 -0.000 0.000 0.211 59 D C 0.618 176.899 176.300 -0.032 0.000 1.077 59 D CA 0.047 53.988 54.000 -0.099 0.000 0.842 59 D CB 0.316 41.081 40.800 -0.057 0.000 0.947 59 D HN 0.016 nan 8.370 nan 0.000 0.509 60 S N 2.138 117.835 115.700 -0.005 0.000 2.562 60 S HA 0.055 4.525 4.470 -0.000 0.000 0.281 60 S C -1.191 173.453 174.600 0.072 0.000 1.333 60 S CA -0.927 57.301 58.200 0.047 0.000 1.052 60 S CB 1.113 64.362 63.200 0.080 0.000 0.884 60 S HN 0.170 nan 8.310 nan 0.000 0.506 61 P HA -0.099 nan 4.420 nan 0.000 0.219 61 P C 0.865 178.198 177.300 0.055 0.000 1.146 61 P CA 1.050 64.178 63.100 0.046 0.000 0.808 61 P CB -0.028 31.688 31.700 0.027 0.000 0.779 62 S N -2.809 112.925 115.700 0.056 0.000 2.597 62 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 62 S C 0.490 175.116 174.600 0.043 0.000 0.955 62 S CA -0.865 57.354 58.200 0.032 0.000 0.933 62 S CB -1.253 61.950 63.200 0.004 0.000 0.788 62 S HN 0.019 nan 8.310 nan 0.000 0.488 63 Y N 2.169 122.450 120.300 -0.033 0.000 2.610 63 Y HA 0.390 4.940 4.550 -0.000 0.000 0.332 63 Y C -0.373 175.485 175.900 -0.070 0.000 1.201 63 Y CA -0.038 58.031 58.100 -0.051 0.000 1.465 63 Y CB 0.515 38.955 38.460 -0.034 0.000 1.283 63 Y HN 0.086 nan 8.280 nan 0.000 0.563 64 V N 7.716 127.148 119.914 -0.802 0.000 2.656 64 V HA 0.264 4.384 4.120 -0.000 0.000 0.307 64 V C -0.244 175.301 176.094 -0.915 0.000 1.051 64 V CA -1.311 60.620 62.300 -0.615 0.000 0.893 64 V CB 1.697 33.283 31.823 -0.395 0.000 0.999 64 V HN 0.679 nan 8.190 nan 0.000 0.426 65 L N 3.459 124.394 121.223 -0.481 0.000 2.483 65 L HA 0.091 4.431 4.340 -0.000 0.000 0.276 65 L C 1.093 177.708 176.870 -0.425 0.000 1.213 65 L CA 0.150 54.804 54.840 -0.310 0.000 0.843 65 L CB 0.045 42.068 42.059 -0.060 0.000 1.107 65 L HN 0.681 nan 8.230 nan 0.000 0.487 66 Y N 1.437 121.447 120.300 -0.484 0.000 2.256 66 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 66 Y C 2.423 177.897 175.900 -0.710 0.000 1.155 66 Y CA 1.511 59.115 58.100 -0.827 0.000 1.203 66 Y CB -0.335 37.306 38.460 -1.365 0.000 0.980 66 Y HN 0.551 nan 8.280 nan 0.000 0.530 67 R N -0.376 120.009 120.500 -0.191 0.000 2.328 67 R HA -0.068 4.272 4.340 -0.000 0.000 0.207 67 R C 0.303 176.608 176.300 0.008 0.000 1.056 67 R CA 1.631 57.770 56.100 0.064 0.000 1.016 67 R CB -0.188 30.234 30.300 0.204 0.000 0.872 67 R HN 0.179 nan 8.270 nan 0.000 0.471 68 D N 0.513 120.859 120.400 -0.089 0.000 2.433 68 D HA 0.082 4.722 4.640 -0.000 0.000 0.211 68 D C -0.194 176.053 176.300 -0.088 0.000 1.114 68 D CA 0.029 53.986 54.000 -0.071 0.000 0.837 68 D CB 0.415 41.162 40.800 -0.088 0.000 0.984 68 D HN 0.185 nan 8.370 nan 0.000 0.505 69 R N 0.795 121.223 120.500 -0.120 0.000 2.234 69 R HA 0.451 4.791 4.340 -0.000 0.000 0.324 69 R C 1.052 177.382 176.300 0.050 0.000 1.054 69 R CA -0.207 55.857 56.100 -0.060 0.000 0.912 69 R CB 1.384 31.636 30.300 -0.081 0.000 1.030 69 R HN -0.113 nan 8.270 nan 0.000 0.455 70 A N 3.768 126.603 122.820 0.026 0.000 1.940 70 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 70 A C 1.770 179.377 177.584 0.039 0.000 1.176 70 A CA 1.560 53.616 52.037 0.032 0.000 0.631 70 A CB -0.261 18.743 19.000 0.007 0.000 0.814 70 A HN 0.859 nan 8.150 nan 0.000 0.446 71 E N -1.822 118.398 120.200 0.033 0.000 2.515 71 E HA -0.180 4.170 4.350 -0.000 0.000 0.201 71 E C 0.773 177.277 176.600 -0.161 0.000 1.071 71 E CA 0.673 57.038 56.400 -0.058 0.000 0.880 71 E CB -0.312 29.340 29.700 -0.079 0.000 0.828 71 E HN 0.866 nan 8.360 nan 0.000 0.540 72 W N -0.081 121.207 121.300 -0.020 0.000 2.870 72 W HA 0.515 5.175 4.660 -0.000 0.000 0.358 72 W C 2.007 178.571 176.519 0.075 0.000 1.043 72 W CA 0.135 57.490 57.345 0.017 0.000 1.692 72 W CB 0.631 30.041 29.460 -0.084 0.000 1.100 72 W HN 0.124 nan 8.180 nan 0.000 0.557 73 A N 0.732 123.678 122.820 0.210 0.000 2.070 73 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 73 A C 1.812 179.482 177.584 0.145 0.000 1.159 73 A CA 2.002 54.141 52.037 0.169 0.000 0.656 73 A CB -0.660 18.398 19.000 0.096 0.000 0.800 73 A HN 0.443 nan 8.150 nan 0.000 0.453 74 D N -1.107 119.356 120.400 0.106 0.000 2.363 74 D HA 0.014 4.653 4.640 -0.000 0.000 0.220 74 D C 0.603 176.959 176.300 0.093 0.000 0.994 74 D CA 0.297 54.339 54.000 0.069 0.000 0.890 74 D CB 0.014 40.823 40.800 0.015 0.000 0.906 74 D HN 0.492 nan 8.370 nan 0.000 0.530 75 I N 1.203 121.881 120.570 0.179 0.000 2.465 75 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 75 I C -1.225 175.008 176.117 0.193 0.000 1.014 75 I CA -0.814 60.596 61.300 0.183 0.000 1.093 75 I CB 2.049 40.198 38.000 0.248 0.000 1.267 75 I HN -0.289 nan 8.210 nan 0.000 0.431 76 D N 9.202 129.640 120.400 0.063 0.000 2.256 76 D HA 0.308 4.948 4.640 -0.000 0.000 0.250 76 D C -2.241 173.945 176.300 -0.191 0.000 1.093 76 D CA -0.819 53.167 54.000 -0.024 0.000 0.882 76 D CB 1.183 41.967 40.800 -0.026 0.000 1.185 76 D HN 0.365 nan 8.370 nan 0.000 0.437 77 P HA 0.076 nan 4.420 nan 0.000 0.272 77 P C -0.520 176.588 177.300 -0.321 0.000 1.223 77 P CA -0.400 62.295 63.100 -0.674 0.000 0.784 77 P CB 0.999 32.178 31.700 -0.869 0.000 0.923 78 V N 4.164 123.912 119.914 -0.277 0.000 2.326 78 V HA 0.252 4.372 4.120 -0.000 0.000 0.281 78 V C -2.135 173.887 176.094 -0.121 0.000 1.015 78 V CA -1.941 60.262 62.300 -0.162 0.000 0.823 78 V CB 1.073 32.809 31.823 -0.144 0.000 1.009 78 V HN 0.528 nan 8.190 nan 0.000 0.436 79 P HA 0.118 nan 4.420 nan 0.000 0.272 79 P C -0.553 176.733 177.300 -0.023 0.000 1.223 79 P CA -0.205 62.870 63.100 -0.043 0.000 0.784 79 P CB 0.515 32.201 31.700 -0.023 0.000 0.923 80 Q N 2.295 122.095 119.800 0.000 0.000 2.286 80 Q HA 0.131 4.471 4.340 -0.000 0.000 0.257 80 Q C -0.445 175.573 176.000 0.029 0.000 0.941 80 Q CA -0.407 55.406 55.803 0.017 0.000 0.912 80 Q CB 0.139 28.896 28.738 0.032 0.000 1.192 80 Q HN 0.233 nan 8.270 nan 0.000 0.410 81 N N 3.654 122.367 118.700 0.020 0.000 2.500 81 N HA 0.075 4.815 4.740 -0.000 0.000 0.236 81 N C -0.858 174.669 175.510 0.028 0.000 1.022 81 N CA -0.226 52.837 53.050 0.020 0.000 0.935 81 N CB 0.965 39.457 38.487 0.008 0.000 1.147 81 N HN 0.531 nan 8.380 nan 0.000 0.512 82 D N 2.661 123.082 120.400 0.036 0.000 2.339 82 D HA 0.215 4.855 4.640 -0.000 0.000 0.217 82 D C 0.700 177.012 176.300 0.021 0.000 1.050 82 D CA 0.722 54.743 54.000 0.034 0.000 0.856 82 D CB -0.068 40.759 40.800 0.044 0.000 0.922 82 D HN 0.785 nan 8.370 nan 0.000 0.518 83 G N 1.600 110.410 108.800 0.017 0.000 2.707 83 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 83 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 83 G C -1.780 173.126 174.900 0.010 0.000 1.315 83 G CA -0.323 44.784 45.100 0.011 0.000 0.832 83 G HN -0.070 nan 8.290 nan 0.000 0.573 84 P HA 0.010 nan 4.420 nan 0.000 0.219 84 P C 0.352 177.653 177.300 0.003 0.000 1.150 84 P CA 1.009 64.112 63.100 0.005 0.000 0.814 84 P CB 0.146 31.848 31.700 0.004 0.000 0.787 85 N N 0.815 119.516 118.700 0.002 0.000 2.904 85 N HA 0.291 5.031 4.740 -0.000 0.000 0.257 85 N C -2.530 172.978 175.510 -0.003 0.000 1.363 85 N CA -1.121 51.928 53.050 -0.001 0.000 0.856 85 N CB 0.593 39.079 38.487 -0.002 0.000 1.166 85 N HN 0.146 nan 8.380 nan 0.000 0.499 86 P HA 0.036 nan 4.420 nan 0.000 0.267 86 P C -0.098 177.194 177.300 -0.014 0.000 1.200 86 P CA -0.218 62.879 63.100 -0.006 0.000 0.772 86 P CB 0.779 32.474 31.700 -0.007 0.000 0.855 87 V N -0.934 118.971 119.914 -0.015 0.000 3.040 87 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 87 V C 0.456 176.533 176.094 -0.029 0.000 1.115 87 V CA -0.948 61.340 62.300 -0.020 0.000 0.998 87 V CB 1.551 33.366 31.823 -0.013 0.000 1.042 87 V HN 0.621 nan 8.190 nan 0.000 0.433 88 V N -1.368 118.524 119.914 -0.037 0.000 4.931 88 V HA -0.251 3.869 4.120 -0.000 0.000 0.254 88 V C 0.312 176.360 176.094 -0.077 0.000 0.620 88 V CA 1.711 63.980 62.300 -0.051 0.000 0.715 88 V CB -2.458 29.344 31.823 -0.035 0.000 0.589 88 V HN 1.504 nan 8.190 nan 0.000 0.982 89 Q N 0.685 120.431 119.800 -0.090 0.000 2.307 89 Q HA 0.598 4.938 4.340 -0.000 0.000 0.259 89 Q C 0.034 175.890 176.000 -0.241 0.000 0.998 89 Q CA -0.654 55.069 55.803 -0.133 0.000 0.923 89 Q CB 0.878 29.560 28.738 -0.093 0.000 1.196 89 Q HN 0.854 nan 8.270 nan 0.000 0.416 90 I N 4.922 125.240 120.570 -0.421 0.000 2.371 90 I HA 0.101 4.271 4.170 -0.000 0.000 0.290 90 I C 0.085 175.692 176.117 -0.849 0.000 1.028 90 I CA -0.630 60.284 61.300 -0.643 0.000 1.345 90 I CB 0.953 38.453 38.000 -0.833 0.000 1.407 90 I HN 0.570 nan 8.210 nan 0.000 0.501 91 I N 7.979 128.250 120.570 -0.498 0.000 2.270 91 I HA 0.078 4.248 4.170 -0.000 0.000 0.300 91 I C 0.132 176.064 176.117 -0.308 0.000 1.186 91 I CA -0.191 60.911 61.300 -0.330 0.000 1.431 91 I CB -1.553 36.344 38.000 -0.171 0.000 1.485 91 I HN 0.394 nan 8.210 nan 0.000 0.650 92 Y N 2.808 123.026 120.300 -0.136 0.000 2.550 92 Y HA 0.060 4.610 4.550 -0.000 0.000 0.343 92 Y C 1.648 177.524 175.900 -0.039 0.000 1.245 92 Y CA -0.142 57.854 58.100 -0.173 0.000 1.462 92 Y CB 0.356 38.759 38.460 -0.096 0.000 1.340 92 Y HN 0.572 nan 8.280 nan 0.000 0.604 93 S N -0.210 115.596 115.700 0.176 0.000 2.614 93 S HA 0.010 4.480 4.470 -0.000 0.000 0.265 93 S C 0.744 175.474 174.600 0.216 0.000 1.303 93 S CA -0.391 57.904 58.200 0.159 0.000 1.000 93 S CB 1.122 64.411 63.200 0.149 0.000 0.935 93 S HN 0.804 nan 8.310 nan 0.000 0.551 94 D N 0.754 121.251 120.400 0.162 0.000 2.117 94 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 94 D C 1.707 178.121 176.300 0.189 0.000 0.987 94 D CA 1.583 55.679 54.000 0.160 0.000 0.829 94 D CB -0.142 40.731 40.800 0.121 0.000 0.961 94 D HN 0.680 nan 8.370 nan 0.000 0.460 95 K N -0.974 119.543 120.400 0.194 0.000 2.097 95 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 95 K C 2.083 178.810 176.600 0.212 0.000 1.049 95 K CA 0.846 57.257 56.287 0.206 0.000 0.933 95 K CB -0.303 32.289 32.500 0.154 0.000 0.717 95 K HN 0.190 nan 8.250 nan 0.000 0.442 96 F N 1.759 121.770 119.950 0.101 0.000 2.084 96 F HA -0.176 4.351 4.527 -0.000 0.000 0.296 96 F C 2.572 178.421 175.800 0.082 0.000 1.111 96 F CA 1.357 59.422 58.000 0.107 0.000 1.224 96 F CB 0.026 39.093 39.000 0.112 0.000 0.991 96 F HN -0.152 nan 8.300 nan 0.000 0.471 97 R N 0.271 120.986 120.500 0.358 0.000 2.096 97 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 97 R C 1.985 178.348 176.300 0.106 0.000 1.127 97 R CA 2.079 58.280 56.100 0.169 0.000 0.968 97 R CB -0.693 29.709 30.300 0.171 0.000 0.861 97 R HN 0.443 nan 8.270 nan 0.000 0.440 98 D N -0.575 119.905 120.400 0.134 0.000 2.092 98 D HA -0.151 4.488 4.640 -0.000 0.000 0.193 98 D C 1.830 178.175 176.300 0.075 0.000 0.994 98 D CA 1.630 55.720 54.000 0.150 0.000 0.828 98 D CB 0.053 40.961 40.800 0.179 0.000 0.963 98 D HN 0.062 nan 8.370 nan 0.000 0.450 99 V N -0.326 119.550 119.914 -0.064 0.000 2.295 99 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 99 V C 2.012 177.834 176.094 -0.453 0.000 1.049 99 V CA 1.733 63.805 62.300 -0.380 0.000 1.024 99 V CB -0.769 30.788 31.823 -0.443 0.000 0.648 99 V HN 0.341 nan 8.190 nan 0.000 0.447 100 Y N 0.076 120.191 120.300 -0.309 0.000 2.439 100 Y HA -0.143 4.407 4.550 -0.000 0.000 0.292 100 Y C 2.364 178.190 175.900 -0.124 0.000 1.130 100 Y CA 1.352 59.313 58.100 -0.232 0.000 1.254 100 Y CB -0.236 38.013 38.460 -0.351 0.000 1.000 100 Y HN 0.313 nan 8.280 nan 0.000 0.554 101 D N -1.302 119.079 120.400 -0.032 0.000 2.144 101 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 101 D C 1.588 177.723 176.300 -0.276 0.000 0.978 101 D CA 1.417 55.341 54.000 -0.127 0.000 0.833 101 D CB -0.312 40.406 40.800 -0.136 0.000 0.961 101 D HN 0.351 nan 8.370 nan 0.000 0.470 102 Y N -0.802 119.357 120.300 -0.234 0.000 2.420 102 Y HA -0.014 4.536 4.550 -0.000 0.000 0.292 102 Y C 1.964 177.700 175.900 -0.273 0.000 1.119 102 Y CA 0.217 58.138 58.100 -0.298 0.000 1.229 102 Y CB -0.235 37.858 38.460 -0.612 0.000 1.026 102 Y HN -0.078 nan 8.280 nan 0.000 0.554 103 F N 0.993 120.750 119.950 -0.322 0.000 2.146 103 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 103 F C 2.194 177.848 175.800 -0.244 0.000 1.096 103 F CA 1.493 59.295 58.000 -0.330 0.000 1.275 103 F CB -0.311 38.381 39.000 -0.514 0.000 1.008 103 F HN -0.196 nan 8.300 nan 0.000 0.480 104 R N 0.094 120.428 120.500 -0.277 0.000 2.120 104 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 104 R C 2.425 178.525 176.300 -0.333 0.000 1.123 104 R CA 1.064 56.974 56.100 -0.317 0.000 0.975 104 R CB -0.713 29.512 30.300 -0.125 0.000 0.866 104 R HN 0.423 nan 8.270 nan 0.000 0.446 105 A N 0.822 123.483 122.820 -0.264 0.000 1.855 105 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 105 A C 2.337 179.824 177.584 -0.161 0.000 1.191 105 A CA 1.705 53.633 52.037 -0.182 0.000 0.613 105 A CB -0.693 18.224 19.000 -0.138 0.000 0.829 105 A HN 0.238 nan 8.150 nan 0.000 0.442 106 V N -2.130 117.688 119.914 -0.159 0.000 2.515 106 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 106 V C 2.296 178.165 176.094 -0.374 0.000 1.058 106 V CA 1.886 64.117 62.300 -0.116 0.000 1.064 106 V CB -1.003 30.865 31.823 0.076 0.000 0.675 106 V HN 0.328 nan 8.190 nan 0.000 0.461 107 L N 0.610 121.375 121.223 -0.763 0.000 2.027 107 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 107 L C 2.741 179.342 176.870 -0.448 0.000 1.074 107 L CA 2.550 56.826 54.840 -0.940 0.000 0.745 107 L CB -0.848 40.528 42.059 -1.137 0.000 0.898 107 L HN 0.529 nan 8.230 nan 0.000 0.433 108 Q N -0.646 118.958 119.800 -0.326 0.000 2.170 108 Q HA -0.206 4.134 4.340 -0.000 0.000 0.203 108 Q C 1.969 177.900 176.000 -0.114 0.000 0.976 108 Q CA 1.603 57.297 55.803 -0.183 0.000 0.858 108 Q CB 0.021 28.668 28.738 -0.151 0.000 0.907 108 Q HN 0.485 nan 8.270 nan 0.000 0.433 109 R N 0.163 120.601 120.500 -0.103 0.000 2.300 109 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 109 R C -0.186 176.113 176.300 -0.002 0.000 0.920 109 R CA 0.560 56.636 56.100 -0.040 0.000 1.046 109 R CB 0.246 30.534 30.300 -0.020 0.000 0.984 109 R HN 0.232 nan 8.270 nan 0.000 0.493 110 D N 2.314 122.707 120.400 -0.012 0.000 2.697 110 D HA -0.212 4.428 4.640 -0.000 0.000 0.238 110 D C -0.758 175.651 176.300 0.182 0.000 1.152 110 D CA 0.631 54.701 54.000 0.117 0.000 0.666 110 D CB -0.698 40.167 40.800 0.107 0.000 1.037 110 D HN 0.365 nan 8.370 nan 0.000 0.423 111 E N 1.061 121.381 120.200 0.199 0.000 2.070 111 E HA 0.063 4.413 4.350 -0.000 0.000 0.282 111 E C -0.037 176.690 176.600 0.212 0.000 1.104 111 E CA -0.594 55.904 56.400 0.163 0.000 0.876 111 E CB 0.401 30.170 29.700 0.115 0.000 1.055 111 E HN 0.116 nan 8.360 nan 0.000 0.401 112 R N 3.205 123.765 120.500 0.099 0.000 3.266 112 R HA 0.127 4.467 4.340 -0.000 0.000 0.224 112 R C -0.354 175.938 176.300 -0.013 0.000 1.525 112 R CA -0.144 55.960 56.100 0.007 0.000 1.364 112 R CB -0.310 29.973 30.300 -0.028 0.000 1.276 112 R HN 0.421 nan 8.270 nan 0.000 0.660 113 S N -1.438 114.272 115.700 0.016 0.000 2.638 113 S HA 0.266 4.736 4.470 -0.000 0.000 0.302 113 S C 0.920 175.531 174.600 0.018 0.000 1.096 113 S CA -0.850 57.343 58.200 -0.011 0.000 0.953 113 S CB 2.441 65.620 63.200 -0.036 0.000 1.107 113 S HN 0.255 nan 8.310 nan 0.000 0.503 114 E N 1.404 121.596 120.200 -0.014 0.000 2.106 114 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 114 E C 2.107 178.757 176.600 0.083 0.000 0.984 114 E CA 1.891 58.306 56.400 0.024 0.000 0.806 114 E CB -0.263 29.418 29.700 -0.033 0.000 0.750 114 E HN 0.753 nan 8.360 nan 0.000 0.458 115 R N 0.038 120.545 120.500 0.012 0.000 2.092 115 R HA 0.061 4.401 4.340 -0.000 0.000 0.231 115 R C 2.273 178.769 176.300 0.327 0.000 1.119 115 R CA 1.330 57.471 56.100 0.069 0.000 0.970 115 R CB -0.617 29.481 30.300 -0.337 0.000 0.864 115 R HN 0.131 nan 8.270 nan 0.000 0.440 116 A N 1.098 124.075 122.820 0.261 0.000 1.930 116 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 116 A C 1.986 179.755 177.584 0.308 0.000 1.175 116 A CA 1.023 53.297 52.037 0.395 0.000 0.627 116 A CB -0.684 18.540 19.000 0.374 0.000 0.815 116 A HN 0.459 nan 8.150 nan 0.000 0.443 117 F N 0.905 120.892 119.950 0.062 0.000 2.102 117 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 117 F C 2.128 177.901 175.800 -0.045 0.000 1.105 117 F CA 2.099 60.083 58.000 -0.028 0.000 1.239 117 F CB -0.216 38.734 39.000 -0.083 0.000 0.991 117 F HN 0.122 nan 8.300 nan 0.000 0.474 118 K N -0.192 120.183 120.400 -0.042 0.000 2.097 118 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 118 K C 1.982 178.519 176.600 -0.105 0.000 1.049 118 K CA 1.436 57.627 56.287 -0.161 0.000 0.933 118 K CB -0.606 31.867 32.500 -0.046 0.000 0.717 118 K HN 0.286 nan 8.250 nan 0.000 0.442 119 L N 1.623 122.875 121.223 0.048 0.000 2.046 119 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 119 L C 2.349 179.078 176.870 -0.235 0.000 1.077 119 L CA 2.227 57.023 54.840 -0.074 0.000 0.747 119 L CB -1.053 40.962 42.059 -0.074 0.000 0.896 119 L HN 0.304 nan 8.230 nan 0.000 0.432 120 T N -2.729 111.697 114.554 -0.214 0.000 2.803 120 T HA -0.285 4.065 4.350 -0.000 0.000 0.269 120 T C 2.068 176.478 174.700 -0.484 0.000 1.052 120 T CA 1.407 63.297 62.100 -0.351 0.000 1.136 120 T CB -0.640 68.064 68.868 -0.272 0.000 0.864 120 T HN 0.495 nan 8.240 nan 0.000 0.467 121 R N 1.237 121.454 120.500 -0.471 0.000 2.081 121 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 121 R C 1.756 177.897 176.300 -0.264 0.000 1.131 121 R CA 1.969 57.828 56.100 -0.402 0.000 0.960 121 R CB -0.391 29.662 30.300 -0.411 0.000 0.856 121 R HN 0.367 nan 8.270 nan 0.000 0.436 122 D N 0.212 120.470 120.400 -0.235 0.000 2.149 122 D HA -0.062 4.577 4.640 -0.000 0.000 0.201 122 D C 1.742 177.851 176.300 -0.319 0.000 0.972 122 D CA 1.342 55.228 54.000 -0.190 0.000 0.835 122 D CB -0.196 40.571 40.800 -0.055 0.000 0.966 122 D HN 0.381 nan 8.370 nan 0.000 0.476 123 A N 0.804 123.323 122.820 -0.501 0.000 1.933 123 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 123 A C 2.337 179.658 177.584 -0.437 0.000 1.175 123 A CA 0.850 52.453 52.037 -0.723 0.000 0.628 123 A CB -0.670 17.671 19.000 -1.098 0.000 0.814 123 A HN 0.184 nan 8.150 nan 0.000 0.444 124 I N -0.715 119.589 120.570 -0.444 0.000 2.252 124 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 124 I C 2.531 178.561 176.117 -0.145 0.000 1.102 124 I CA 1.697 62.775 61.300 -0.370 0.000 1.385 124 I CB -0.258 37.394 38.000 -0.581 0.000 1.064 124 I HN 0.557 nan 8.210 nan 0.000 0.414 125 E N 1.414 121.537 120.200 -0.128 0.000 2.110 125 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 125 E C 2.306 178.899 176.600 -0.013 0.000 0.988 125 E CA 1.111 57.479 56.400 -0.053 0.000 0.804 125 E CB -0.007 29.654 29.700 -0.064 0.000 0.745 125 E HN 0.459 nan 8.360 nan 0.000 0.458 126 L N 0.017 121.221 121.223 -0.032 0.000 2.093 126 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 126 L C 0.922 177.918 176.870 0.209 0.000 1.085 126 L CA 0.682 55.570 54.840 0.081 0.000 0.755 126 L CB -0.006 42.005 42.059 -0.079 0.000 0.904 126 L HN 0.131 nan 8.230 nan 0.000 0.435 127 N N -0.973 117.804 118.700 0.129 0.000 2.793 127 N HA 0.228 4.967 4.740 -0.000 0.000 0.251 127 N C 0.125 175.704 175.510 0.114 0.000 1.308 127 N CA 0.196 53.343 53.050 0.162 0.000 0.781 127 N CB 1.219 39.826 38.487 0.200 0.000 1.439 127 N HN 0.022 nan 8.380 nan 0.000 0.562 128 A N 1.898 124.806 122.820 0.147 0.000 2.172 128 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 128 A C 1.688 179.515 177.584 0.405 0.000 1.154 128 A CA 1.427 53.630 52.037 0.276 0.000 0.701 128 A CB -0.218 18.933 19.000 0.251 0.000 0.789 128 A HN 0.640 nan 8.150 nan 0.000 0.465 129 A N -0.362 122.616 122.820 0.264 0.000 2.251 129 A HA 0.094 4.414 4.320 -0.000 0.000 0.209 129 A C 0.958 178.710 177.584 0.279 0.000 1.187 129 A CA -0.131 52.070 52.037 0.273 0.000 0.823 129 A CB -0.362 18.763 19.000 0.209 0.000 0.846 129 A HN 0.397 nan 8.150 nan 0.000 0.486 130 N N 1.011 119.830 118.700 0.198 0.000 2.421 130 N HA 0.064 4.804 4.740 -0.000 0.000 0.260 130 N C 0.662 176.244 175.510 0.121 0.000 1.173 130 N CA -0.199 52.864 53.050 0.021 0.000 0.960 130 N CB 0.167 38.611 38.487 -0.073 0.000 1.273 130 N HN 0.531 nan 8.380 nan 0.000 0.497 131 Y N 1.889 122.357 120.300 0.280 0.000 2.421 131 Y HA -0.003 4.547 4.550 -0.000 0.000 0.292 131 Y C 1.776 177.879 175.900 0.338 0.000 1.136 131 Y CA 0.600 58.904 58.100 0.340 0.000 1.255 131 Y CB -0.718 37.870 38.460 0.213 0.000 0.991 131 Y HN 0.207 nan 8.280 nan 0.000 0.552 132 T N 0.416 114.845 114.554 -0.210 0.000 2.777 132 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 132 T C 2.052 176.915 174.700 0.271 0.000 1.040 132 T CA 1.635 63.783 62.100 0.080 0.000 1.141 132 T CB -0.605 68.243 68.868 -0.033 0.000 0.868 132 T HN 0.283 nan 8.240 nan 0.000 0.444 133 V N -0.124 119.788 119.914 -0.002 0.000 2.343 133 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 133 V C 2.075 178.195 176.094 0.042 0.000 1.051 133 V CA 1.436 63.613 62.300 -0.205 0.000 1.036 133 V CB -0.736 30.659 31.823 -0.713 0.000 0.654 133 V HN 0.596 nan 8.190 nan 0.000 0.451 134 W N -0.676 120.685 121.300 0.102 0.000 2.358 134 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 134 W C 2.663 179.336 176.519 0.257 0.000 1.208 134 W CA 1.666 59.080 57.345 0.115 0.000 1.274 134 W CB -0.486 29.037 29.460 0.105 0.000 1.138 134 W HN 0.313 nan 8.180 nan 0.000 0.515 135 H N -0.877 118.490 119.070 0.495 0.000 2.353 135 H HA -0.225 4.331 4.556 -0.000 0.000 0.300 135 H C 2.034 177.623 175.328 0.434 0.000 1.090 135 H CA 1.980 58.292 56.048 0.440 0.000 1.327 135 H CB -0.758 29.245 29.762 0.403 0.000 1.383 135 H HN 0.153 nan 8.280 nan 0.000 0.508 136 F N 1.940 122.165 119.950 0.458 0.000 2.171 136 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 136 F C 2.982 178.948 175.800 0.277 0.000 1.090 136 F CA 1.504 59.724 58.000 0.366 0.000 1.293 136 F CB -0.423 38.814 39.000 0.395 0.000 1.013 136 F HN 0.058 nan 8.300 nan 0.000 0.486 137 R N 0.190 120.846 120.500 0.261 0.000 2.096 137 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 137 R C 2.403 178.866 176.300 0.273 0.000 1.127 137 R CA 1.452 57.662 56.100 0.184 0.000 0.968 137 R CB -0.186 30.165 30.300 0.085 0.000 0.861 137 R HN 0.238 nan 8.270 nan 0.000 0.440 138 R N -0.316 120.374 120.500 0.316 0.000 2.092 138 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 138 R C 2.236 178.674 176.300 0.230 0.000 1.119 138 R CA 1.253 57.573 56.100 0.367 0.000 0.970 138 R CB -0.138 30.344 30.300 0.304 0.000 0.864 138 R HN 0.114 nan 8.270 nan 0.000 0.440 139 V N 1.577 121.520 119.914 0.049 0.000 2.407 139 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 139 V C 2.262 178.288 176.094 -0.113 0.000 1.055 139 V CA 1.595 63.875 62.300 -0.033 0.000 1.049 139 V CB -0.350 31.453 31.823 -0.033 0.000 0.662 139 V HN 0.287 nan 8.190 nan 0.000 0.455 140 L N -0.972 120.142 121.223 -0.182 0.000 2.109 140 L HA -0.130 4.209 4.340 -0.000 0.000 0.207 140 L C 2.389 179.152 176.870 -0.180 0.000 1.086 140 L CA 1.220 55.944 54.840 -0.193 0.000 0.760 140 L CB -0.507 41.479 42.059 -0.121 0.000 0.910 140 L HN 0.291 nan 8.230 nan 0.000 0.437 141 L N 0.038 121.233 121.223 -0.047 0.000 2.042 141 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 141 L C 2.725 179.494 176.870 -0.168 0.000 1.076 141 L CA 1.550 56.342 54.840 -0.080 0.000 0.749 141 L CB -0.423 41.779 42.059 0.239 0.000 0.893 141 L HN 0.281 nan 8.230 nan 0.000 0.432 142 K N -0.454 119.838 120.400 -0.180 0.000 2.021 142 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 142 K C 2.274 178.748 176.600 -0.211 0.000 1.047 142 K CA 1.350 57.467 56.287 -0.284 0.000 0.943 142 K CB 0.080 32.384 32.500 -0.327 0.000 0.725 142 K HN 0.075 nan 8.250 nan 0.000 0.439 143 S N 1.280 116.879 115.700 -0.169 0.000 2.383 143 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 143 S C 1.644 176.151 174.600 -0.155 0.000 1.030 143 S CA 1.186 59.301 58.200 -0.141 0.000 1.002 143 S CB -0.133 62.995 63.200 -0.121 0.000 0.829 143 S HN 0.290 nan 8.310 nan 0.000 0.467 144 L N 0.758 121.861 121.223 -0.201 0.000 2.592 144 L HA 0.180 4.520 4.340 -0.000 0.000 0.227 144 L C 0.218 176.960 176.870 -0.212 0.000 1.127 144 L CA 0.085 54.794 54.840 -0.218 0.000 0.884 144 L CB -0.435 41.438 42.059 -0.310 0.000 1.065 144 L HN 0.259 nan 8.230 nan 0.000 0.457 145 Q N 0.663 120.340 119.800 -0.204 0.000 2.451 145 Q HA -0.167 4.173 4.340 -0.000 0.000 0.305 145 Q C -0.407 175.486 176.000 -0.179 0.000 1.345 145 Q CA 0.467 56.162 55.803 -0.180 0.000 0.854 145 Q CB -1.011 27.643 28.738 -0.139 0.000 1.162 145 Q HN 0.310 nan 8.270 nan 0.000 0.440 146 K N 1.233 121.496 120.400 -0.228 0.000 2.319 146 K HA 0.067 4.387 4.320 -0.000 0.000 0.265 146 K C 0.226 176.759 176.600 -0.110 0.000 1.000 146 K CA -0.294 55.859 56.287 -0.224 0.000 0.943 146 K CB 0.404 32.673 32.500 -0.384 0.000 0.950 146 K HN 0.149 nan 8.250 nan 0.000 0.485 147 D N 2.972 123.335 120.400 -0.061 0.000 2.363 147 D HA -0.032 4.608 4.640 -0.000 0.000 0.263 147 D C 1.010 177.318 176.300 0.014 0.000 1.258 147 D CA 0.096 54.093 54.000 -0.005 0.000 0.907 147 D CB 0.505 41.327 40.800 0.036 0.000 1.107 147 D HN 0.346 nan 8.370 nan 0.000 0.495 148 L N 3.920 125.123 121.223 -0.034 0.000 2.275 148 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 148 L C 2.060 178.883 176.870 -0.077 0.000 1.119 148 L CA 0.576 55.392 54.840 -0.040 0.000 0.790 148 L CB -0.357 41.662 42.059 -0.067 0.000 0.919 148 L HN 0.526 nan 8.230 nan 0.000 0.443 149 H N -0.581 118.520 119.070 0.051 0.000 2.428 149 H HA -0.126 4.430 4.556 -0.000 0.000 0.296 149 H C 2.075 177.431 175.328 0.046 0.000 1.062 149 H CA 1.198 57.267 56.048 0.035 0.000 1.350 149 H CB 0.258 30.032 29.762 0.021 0.000 1.403 149 H HN 0.302 nan 8.280 nan 0.000 0.533 150 E N 1.149 121.447 120.200 0.163 0.000 2.106 150 E HA -0.147 4.202 4.350 -0.000 0.000 0.192 150 E C 2.183 178.881 176.600 0.162 0.000 0.984 150 E CA 1.001 57.484 56.400 0.138 0.000 0.806 150 E CB 0.169 29.936 29.700 0.112 0.000 0.750 150 E HN 0.258 nan 8.360 nan 0.000 0.458 151 E N -0.658 119.645 120.200 0.171 0.000 2.150 151 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 151 E C 1.714 178.443 176.600 0.216 0.000 0.985 151 E CA 1.015 57.567 56.400 0.253 0.000 0.814 151 E CB -0.087 29.771 29.700 0.264 0.000 0.752 151 E HN 0.223 nan 8.360 nan 0.000 0.466 152 M N 0.568 120.229 119.600 0.101 0.000 2.175 152 M HA -0.093 4.386 4.480 -0.000 0.000 0.264 152 M C 1.473 177.761 176.300 -0.021 0.000 1.063 152 M CA 1.100 56.402 55.300 0.005 0.000 1.119 152 M CB -0.898 31.702 32.600 -0.000 0.000 1.377 152 M HN 0.155 nan 8.290 nan 0.000 0.415 153 N N -0.362 118.369 118.700 0.051 0.000 2.188 153 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 153 N C 1.640 177.185 175.510 0.059 0.000 1.018 153 N CA 1.080 54.151 53.050 0.036 0.000 0.858 153 N CB -0.653 37.878 38.487 0.073 0.000 0.989 153 N HN 0.407 nan 8.380 nan 0.000 0.426 154 Y N 1.356 121.661 120.300 0.007 0.000 2.133 154 Y HA -0.083 4.467 4.550 -0.000 0.000 0.287 154 Y C 2.245 178.144 175.900 -0.002 0.000 1.134 154 Y CA 0.981 59.092 58.100 0.019 0.000 1.133 154 Y CB -0.611 37.886 38.460 0.062 0.000 0.987 154 Y HN -0.095 nan 8.280 nan 0.000 0.502 155 I N 0.153 120.643 120.570 -0.134 0.000 2.454 155 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 155 I C 2.142 178.016 176.117 -0.406 0.000 1.156 155 I CA 1.901 63.023 61.300 -0.297 0.000 1.433 155 I CB -0.817 37.112 38.000 -0.117 0.000 1.082 155 I HN 0.316 nan 8.210 nan 0.000 0.432 156 T N 0.581 114.904 114.554 -0.384 0.000 2.708 156 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 156 T C 1.968 176.564 174.700 -0.175 0.000 1.037 156 T CA 1.553 63.384 62.100 -0.448 0.000 1.146 156 T CB -0.536 68.124 68.868 -0.346 0.000 0.865 156 T HN 0.499 nan 8.240 nan 0.000 0.435 157 A N 1.414 124.140 122.820 -0.157 0.000 1.898 157 A HA -0.024 4.295 4.320 -0.000 0.000 0.216 157 A C 2.230 179.720 177.584 -0.157 0.000 1.181 157 A CA 1.034 53.008 52.037 -0.106 0.000 0.620 157 A CB -0.601 18.354 19.000 -0.074 0.000 0.819 157 A HN 0.383 nan 8.150 nan 0.000 0.442 158 I N 0.129 120.522 120.570 -0.295 0.000 2.179 158 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 158 I C 2.421 178.411 176.117 -0.211 0.000 1.088 158 I CA 1.288 62.424 61.300 -0.273 0.000 1.357 158 I CB -1.179 36.590 38.000 -0.383 0.000 1.051 158 I HN 0.309 nan 8.210 nan 0.000 0.409 159 I N 0.459 120.862 120.570 -0.277 0.000 2.286 159 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 159 I C 2.469 178.506 176.117 -0.132 0.000 1.115 159 I CA 1.039 62.149 61.300 -0.316 0.000 1.392 159 I CB -0.370 37.325 38.000 -0.508 0.000 1.065 159 I HN 0.225 nan 8.210 nan 0.000 0.418 160 E N 0.906 121.080 120.200 -0.044 0.000 2.118 160 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 160 E C 1.984 178.570 176.600 -0.024 0.000 0.992 160 E CA 1.360 57.753 56.400 -0.012 0.000 0.804 160 E CB -0.135 29.576 29.700 0.018 0.000 0.741 160 E HN 0.616 nan 8.360 nan 0.000 0.458 161 E N 0.187 120.363 120.200 -0.040 0.000 2.112 161 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 161 E C 0.495 177.086 176.600 -0.015 0.000 0.979 161 E CA 0.505 56.890 56.400 -0.025 0.000 0.814 161 E CB 0.236 29.918 29.700 -0.031 0.000 0.762 161 E HN 0.162 nan 8.360 nan 0.000 0.460 162 Q N 0.391 120.171 119.800 -0.034 0.000 3.122 162 Q HA 0.133 4.473 4.340 -0.000 0.000 0.282 162 Q C -2.175 173.810 176.000 -0.025 0.000 0.947 162 Q CA -1.206 54.588 55.803 -0.014 0.000 0.812 162 Q CB 1.458 30.194 28.738 -0.005 0.000 1.333 162 Q HN 0.117 nan 8.270 nan 0.000 0.430 163 P HA -0.119 nan 4.420 nan 0.000 0.230 163 P C 0.285 177.764 177.300 0.299 0.000 1.158 163 P CA 0.866 64.073 63.100 0.178 0.000 0.769 163 P CB 0.360 32.161 31.700 0.168 0.000 0.807 164 K N -0.444 120.021 120.400 0.109 0.000 2.440 164 K HA 0.112 4.432 4.320 -0.000 0.000 0.206 164 K C 0.701 177.145 176.600 -0.261 0.000 1.025 164 K CA -0.325 55.975 56.287 0.021 0.000 1.135 164 K CB 0.132 32.700 32.500 0.115 0.000 0.856 164 K HN 0.023 nan 8.250 nan 0.000 0.502 165 N N 0.448 119.031 118.700 -0.196 0.000 2.455 165 N HA 0.030 4.769 4.740 -0.000 0.000 0.280 165 N C 0.377 175.756 175.510 -0.218 0.000 1.055 165 N CA 0.078 53.045 53.050 -0.138 0.000 0.961 165 N CB 0.646 39.111 38.487 -0.036 0.000 1.121 165 N HN 0.008 nan 8.380 nan 0.000 0.476 166 Y N 2.413 122.654 120.300 -0.099 0.000 2.200 166 Y HA -0.169 4.380 4.550 -0.000 0.000 0.290 166 Y C 2.125 178.018 175.900 -0.011 0.000 1.137 166 Y CA 1.308 59.403 58.100 -0.009 0.000 1.163 166 Y CB 0.188 38.688 38.460 0.067 0.000 0.988 166 Y HN 0.579 nan 8.280 nan 0.000 0.518 167 Q N -0.234 119.608 119.800 0.069 0.000 2.084 167 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 167 Q C 2.533 178.192 176.000 -0.569 0.000 0.978 167 Q CA 1.979 57.658 55.803 -0.206 0.000 0.844 167 Q CB -0.867 27.696 28.738 -0.291 0.000 0.898 167 Q HN 0.547 nan 8.270 nan 0.000 0.426 168 V N -3.138 116.433 119.914 -0.572 0.000 2.427 168 V HA -0.177 3.942 4.120 -0.000 0.000 0.248 168 V C 1.611 177.391 176.094 -0.523 0.000 1.051 168 V CA 1.455 63.321 62.300 -0.724 0.000 1.048 168 V CB -1.040 30.445 31.823 -0.563 0.000 0.666 168 V HN 0.352 nan 8.190 nan 0.000 0.456 169 W N 0.195 121.325 121.300 -0.283 0.000 2.418 169 W HA 0.005 4.665 4.660 -0.000 0.000 0.292 169 W C 2.699 179.106 176.519 -0.186 0.000 1.213 169 W CA 1.534 58.740 57.345 -0.233 0.000 1.283 169 W CB -0.538 28.839 29.460 -0.138 0.000 1.119 169 W HN 0.415 nan 8.180 nan 0.000 0.542 170 H N -1.529 117.544 119.070 0.005 0.000 2.389 170 H HA -0.210 4.346 4.556 -0.000 0.000 0.299 170 H C 2.060 177.291 175.328 -0.161 0.000 1.081 170 H CA 2.411 58.422 56.048 -0.063 0.000 1.345 170 H CB -0.482 29.258 29.762 -0.037 0.000 1.393 170 H HN 0.161 nan 8.280 nan 0.000 0.520 171 H N 0.213 119.029 119.070 -0.423 0.000 2.353 171 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 171 H C 2.619 177.692 175.328 -0.425 0.000 1.090 171 H CA 2.014 57.778 56.048 -0.473 0.000 1.327 171 H CB -0.077 29.340 29.762 -0.575 0.000 1.383 171 H HN 0.252 nan 8.280 nan 0.000 0.508 172 R N 0.248 120.544 120.500 -0.339 0.000 2.081 172 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 172 R C 2.563 178.736 176.300 -0.212 0.000 1.131 172 R CA 1.711 57.621 56.100 -0.316 0.000 0.960 172 R CB -0.189 29.879 30.300 -0.387 0.000 0.856 172 R HN 0.330 nan 8.270 nan 0.000 0.436 173 R N 0.083 120.474 120.500 -0.182 0.000 2.091 173 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 173 R C 2.011 178.065 176.300 -0.410 0.000 1.136 173 R CA 1.763 57.720 56.100 -0.239 0.000 0.959 173 R CB -0.273 29.721 30.300 -0.511 0.000 0.856 173 R HN 0.134 nan 8.270 nan 0.000 0.437 174 V N 1.509 121.030 119.914 -0.654 0.000 2.343 174 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 174 V C 2.387 177.964 176.094 -0.862 0.000 1.051 174 V CA 1.796 63.588 62.300 -0.847 0.000 1.036 174 V CB -0.406 30.759 31.823 -1.097 0.000 0.654 174 V HN 0.353 nan 8.190 nan 0.000 0.451 175 L N -0.543 120.283 121.223 -0.662 0.000 2.046 175 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 175 L C 2.471 179.291 176.870 -0.083 0.000 1.077 175 L CA 1.133 55.759 54.840 -0.357 0.000 0.747 175 L CB -0.728 41.161 42.059 -0.284 0.000 0.896 175 L HN 0.202 nan 8.230 nan 0.000 0.432 176 V N -0.139 119.772 119.914 -0.006 0.000 2.407 176 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 176 V C 2.348 178.625 176.094 0.305 0.000 1.055 176 V CA 1.712 64.112 62.300 0.167 0.000 1.049 176 V CB -0.479 31.552 31.823 0.346 0.000 0.662 176 V HN 0.453 nan 8.190 nan 0.000 0.455 177 E N -1.042 119.327 120.200 0.282 0.000 2.072 177 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 177 E C 2.126 178.926 176.600 0.333 0.000 0.985 177 E CA 1.448 58.046 56.400 0.331 0.000 0.801 177 E CB -0.158 29.648 29.700 0.177 0.000 0.750 177 E HN 0.643 nan 8.360 nan 0.000 0.452 178 W N 0.614 121.955 121.300 0.069 0.000 2.388 178 W HA -0.041 4.619 4.660 -0.000 0.000 0.294 178 W C 1.890 178.419 176.519 0.018 0.000 1.212 178 W CA 0.679 58.036 57.345 0.020 0.000 1.271 178 W CB -0.638 28.800 29.460 -0.036 0.000 1.126 178 W HN 0.102 nan 8.180 nan 0.000 0.535 179 L N -0.040 121.331 121.223 0.247 0.000 2.446 179 L HA 0.074 4.414 4.340 -0.000 0.000 0.219 179 L C 0.942 177.902 176.870 0.151 0.000 1.116 179 L CA 0.275 55.189 54.840 0.123 0.000 0.844 179 L CB -0.381 41.688 42.059 0.017 0.000 0.970 179 L HN -0.201 nan 8.230 nan 0.000 0.457 180 R N 0.876 121.517 120.500 0.235 0.000 3.516 180 R HA -0.207 4.133 4.340 -0.000 0.000 0.271 180 R C -0.421 175.988 176.300 0.181 0.000 1.098 180 R CA 0.725 57.024 56.100 0.332 0.000 0.732 180 R CB -2.516 27.940 30.300 0.260 0.000 1.152 180 R HN 0.385 nan 8.270 nan 0.000 0.455 181 D N -0.035 120.372 120.400 0.011 0.000 2.440 181 D HA 0.302 4.941 4.640 -0.000 0.000 0.252 181 D C -1.613 174.503 176.300 -0.306 0.000 1.180 181 D CA -1.953 51.980 54.000 -0.112 0.000 0.894 181 D CB 1.220 42.039 40.800 0.032 0.000 1.111 181 D HN -0.046 nan 8.370 nan 0.000 0.544 182 P HA 0.048 nan 4.420 nan 0.000 0.268 182 P C 0.885 177.999 177.300 -0.310 0.000 1.329 182 P CA 0.002 62.722 63.100 -0.635 0.000 0.899 182 P CB 0.292 31.239 31.700 -1.255 0.000 1.378 183 S N 0.145 115.724 115.700 -0.203 0.000 2.440 183 S HA -0.206 4.264 4.470 -0.000 0.000 0.240 183 S C 1.800 176.355 174.600 -0.075 0.000 1.014 183 S CA 1.128 59.258 58.200 -0.116 0.000 0.980 183 S CB -0.895 62.260 63.200 -0.074 0.000 0.775 183 S HN 0.271 nan 8.310 nan 0.000 0.499 184 Q N -0.409 119.357 119.800 -0.057 0.000 2.352 184 Q HA 0.159 4.498 4.340 -0.000 0.000 0.212 184 Q C 1.616 177.643 176.000 0.044 0.000 0.888 184 Q CA -0.009 55.789 55.803 -0.009 0.000 0.934 184 Q CB 0.214 28.945 28.738 -0.011 0.000 1.093 184 Q HN 0.475 nan 8.270 nan 0.000 0.523 185 E N 1.343 121.557 120.200 0.023 0.000 2.023 185 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 185 E C 2.018 178.680 176.600 0.102 0.000 1.003 185 E CA 1.082 57.555 56.400 0.122 0.000 0.809 185 E CB -0.323 29.411 29.700 0.057 0.000 0.755 185 E HN 0.351 nan 8.360 nan 0.000 0.449 186 L N 0.755 121.959 121.223 -0.032 0.000 2.079 186 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 186 L C 2.664 179.457 176.870 -0.129 0.000 1.081 186 L CA 1.442 56.209 54.840 -0.122 0.000 0.752 186 L CB -0.430 41.523 42.059 -0.177 0.000 0.896 186 L HN 0.205 nan 8.230 nan 0.000 0.433 187 E N 0.083 120.252 120.200 -0.052 0.000 2.072 187 E HA -0.241 4.109 4.350 -0.000 0.000 0.190 187 E C 2.160 178.766 176.600 0.010 0.000 0.982 187 E CA 0.987 57.366 56.400 -0.035 0.000 0.803 187 E CB -0.062 29.637 29.700 -0.001 0.000 0.755 187 E HN 0.364 nan 8.360 nan 0.000 0.453 188 F N 1.548 121.470 119.950 -0.047 0.000 2.075 188 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 188 F C 1.921 177.717 175.800 -0.007 0.000 1.113 188 F CA 1.492 59.475 58.000 -0.028 0.000 1.218 188 F CB -0.320 38.667 39.000 -0.021 0.000 0.984 188 F HN -0.016 nan 8.300 nan 0.000 0.472 189 I N 0.614 121.091 120.570 -0.155 0.000 2.208 189 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 189 I C 2.701 178.632 176.117 -0.309 0.000 1.097 189 I CA 1.275 62.434 61.300 -0.236 0.000 1.363 189 I CB -1.075 36.889 38.000 -0.059 0.000 1.051 189 I HN 0.278 nan 8.210 nan 0.000 0.413 190 A N 0.356 123.024 122.820 -0.253 0.000 1.972 190 A HA -0.304 4.015 4.320 -0.000 0.000 0.219 190 A C 1.979 179.485 177.584 -0.129 0.000 1.169 190 A CA 2.357 54.294 52.037 -0.168 0.000 0.635 190 A CB -0.695 18.209 19.000 -0.161 0.000 0.810 190 A HN 0.480 nan 8.150 nan 0.000 0.446 191 D N -0.514 119.772 120.400 -0.189 0.000 2.117 191 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 191 D C 1.746 177.925 176.300 -0.201 0.000 0.982 191 D CA 1.070 54.972 54.000 -0.163 0.000 0.828 191 D CB -0.073 40.634 40.800 -0.155 0.000 0.967 191 D HN 0.280 nan 8.370 nan 0.000 0.464 192 I N 0.596 120.966 120.570 -0.334 0.000 2.226 192 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 192 I C 2.297 178.324 176.117 -0.151 0.000 1.100 192 I CA 0.913 62.065 61.300 -0.247 0.000 1.374 192 I CB -1.010 36.838 38.000 -0.253 0.000 1.057 192 I HN 0.233 nan 8.210 nan 0.000 0.413 193 L N 0.418 121.525 121.223 -0.193 0.000 2.362 193 L HA -0.177 4.163 4.340 -0.000 0.000 0.219 193 L C 2.044 178.878 176.870 -0.060 0.000 1.134 193 L CA 0.863 55.605 54.840 -0.163 0.000 0.807 193 L CB -0.686 41.208 42.059 -0.275 0.000 0.927 193 L HN 0.308 nan 8.230 nan 0.000 0.447 194 N N -0.108 118.560 118.700 -0.053 0.000 2.396 194 N HA -0.156 4.584 4.740 -0.000 0.000 0.180 194 N C 1.818 177.320 175.510 -0.014 0.000 1.028 194 N CA 0.969 54.008 53.050 -0.019 0.000 0.893 194 N CB 0.215 38.691 38.487 -0.018 0.000 0.967 194 N HN 0.363 nan 8.380 nan 0.000 0.440 195 Q N -1.476 118.309 119.800 -0.024 0.000 2.259 195 Q HA 0.073 4.413 4.340 -0.000 0.000 0.201 195 Q C -0.509 175.497 176.000 0.010 0.000 0.938 195 Q CA 0.652 56.451 55.803 -0.008 0.000 0.872 195 Q CB 0.555 29.284 28.738 -0.015 0.000 0.971 195 Q HN 0.190 nan 8.270 nan 0.000 0.494 196 D N -0.943 119.463 120.400 0.010 0.000 2.323 196 D HA 0.261 4.901 4.640 -0.000 0.000 0.242 196 D C -0.351 175.979 176.300 0.049 0.000 1.347 196 D CA -0.242 53.781 54.000 0.039 0.000 0.988 196 D CB 1.079 41.910 40.800 0.052 0.000 1.314 196 D HN 0.064 nan 8.370 nan 0.000 0.564 197 A N 3.519 126.388 122.820 0.081 0.000 2.225 197 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 197 A C 1.339 179.127 177.584 0.341 0.000 1.164 197 A CA 0.943 53.071 52.037 0.152 0.000 0.710 197 A CB -0.006 19.076 19.000 0.137 0.000 0.780 197 A HN 0.471 nan 8.150 nan 0.000 0.473 198 K N -0.136 120.424 120.400 0.267 0.000 2.469 198 K HA 0.089 4.409 4.320 -0.000 0.000 0.204 198 K C 0.033 176.816 176.600 0.305 0.000 1.047 198 K CA -0.429 56.060 56.287 0.336 0.000 1.072 198 K CB 0.245 32.862 32.500 0.195 0.000 0.863 198 K HN 0.301 nan 8.250 nan 0.000 0.530 199 N N 1.460 120.276 118.700 0.193 0.000 2.417 199 N HA -0.123 4.617 4.740 -0.000 0.000 0.272 199 N C 0.495 176.078 175.510 0.122 0.000 1.304 199 N CA 0.480 53.600 53.050 0.116 0.000 0.906 199 N CB 0.281 38.785 38.487 0.028 0.000 1.135 199 N HN 0.187 nan 8.380 nan 0.000 0.483 200 Y N 4.811 125.083 120.300 -0.047 0.000 2.181 200 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 200 Y C 2.123 177.825 175.900 -0.330 0.000 1.146 200 Y CA 1.727 59.736 58.100 -0.152 0.000 1.164 200 Y CB 0.015 38.294 38.460 -0.301 0.000 0.982 200 Y HN 0.711 nan 8.280 nan 0.000 0.515 201 H N -1.262 117.659 119.070 -0.248 0.000 2.387 201 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 201 H C 2.317 176.952 175.328 -1.156 0.000 1.090 201 H CA 1.192 56.801 56.048 -0.732 0.000 1.332 201 H CB -0.620 28.473 29.762 -1.115 0.000 1.386 201 H HN 0.481 nan 8.280 nan 0.000 0.516 202 A N 0.838 123.100 122.820 -0.929 0.000 1.873 202 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 202 A C 2.283 179.565 177.584 -0.503 0.000 1.186 202 A CA 1.177 52.680 52.037 -0.890 0.000 0.616 202 A CB -1.148 17.541 19.000 -0.517 0.000 0.823 202 A HN 0.427 nan 8.150 nan 0.000 0.442 203 W N -0.324 120.777 121.300 -0.332 0.000 2.363 203 W HA -0.138 4.522 4.660 -0.000 0.000 0.296 203 W C 2.658 178.984 176.519 -0.321 0.000 1.212 203 W CA 1.391 58.565 57.345 -0.285 0.000 1.260 203 W CB -0.135 29.128 29.460 -0.329 0.000 1.131 203 W HN 0.484 nan 8.180 nan 0.000 0.530 204 Q N -0.482 119.220 119.800 -0.163 0.000 2.084 204 Q HA -0.294 4.046 4.340 -0.000 0.000 0.202 204 Q C 2.081 178.087 176.000 0.010 0.000 0.978 204 Q CA 2.007 57.727 55.803 -0.138 0.000 0.844 204 Q CB -0.351 28.299 28.738 -0.145 0.000 0.898 204 Q HN 0.380 nan 8.270 nan 0.000 0.426 205 H N 0.003 119.011 119.070 -0.104 0.000 2.389 205 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 205 H C 2.072 177.515 175.328 0.192 0.000 1.081 205 H CA 1.865 57.985 56.048 0.120 0.000 1.345 205 H CB 0.132 29.970 29.762 0.127 0.000 1.393 205 H HN 0.104 nan 8.280 nan 0.000 0.520 206 R N 0.042 120.581 120.500 0.064 0.000 2.081 206 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 206 R C 2.255 178.531 176.300 -0.041 0.000 1.131 206 R CA 1.838 57.934 56.100 -0.006 0.000 0.960 206 R CB 0.022 30.300 30.300 -0.036 0.000 0.856 206 R HN 0.527 nan 8.270 nan 0.000 0.436 207 Q N -1.056 118.692 119.800 -0.086 0.000 2.119 207 Q HA -0.225 4.115 4.340 -0.000 0.000 0.201 207 Q C 1.730 177.738 176.000 0.012 0.000 0.972 207 Q CA 1.625 57.287 55.803 -0.234 0.000 0.847 207 Q CB -0.254 28.089 28.738 -0.659 0.000 0.903 207 Q HN 0.463 nan 8.270 nan 0.000 0.433 208 W N 1.068 122.310 121.300 -0.096 0.000 2.354 208 W HA -0.202 4.458 4.660 -0.000 0.000 0.315 208 W C 1.856 178.353 176.519 -0.037 0.000 1.206 208 W CA 1.342 58.660 57.345 -0.044 0.000 1.290 208 W CB -0.490 28.932 29.460 -0.064 0.000 1.152 208 W HN -0.183 nan 8.180 nan 0.000 0.489 209 V N 1.602 121.274 119.914 -0.404 0.000 2.287 209 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 209 V C 2.337 178.208 176.094 -0.371 0.000 1.053 209 V CA 2.318 64.288 62.300 -0.550 0.000 1.027 209 V CB -1.018 30.619 31.823 -0.311 0.000 0.646 209 V HN 0.251 nan 8.190 nan 0.000 0.447 210 I N -0.430 119.934 120.570 -0.343 0.000 2.226 210 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 210 I C 2.652 178.328 176.117 -0.735 0.000 1.100 210 I CA 2.055 63.030 61.300 -0.542 0.000 1.374 210 I CB -0.342 37.324 38.000 -0.557 0.000 1.057 210 I HN 0.382 nan 8.210 nan 0.000 0.413 211 Q N 0.739 120.272 119.800 -0.444 0.000 2.083 211 Q HA -0.260 4.080 4.340 -0.000 0.000 0.198 211 Q C 2.079 177.970 176.000 -0.182 0.000 0.969 211 Q CA 1.618 57.330 55.803 -0.153 0.000 0.838 211 Q CB 0.084 28.930 28.738 0.180 0.000 0.900 211 Q HN 0.304 nan 8.270 nan 0.000 0.436 212 E N -0.441 119.506 120.200 -0.421 0.000 2.106 212 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 212 E C 0.537 176.713 176.600 -0.707 0.000 0.984 212 E CA 1.284 57.314 56.400 -0.617 0.000 0.806 212 E CB -0.028 29.011 29.700 -1.100 0.000 0.750 212 E HN 0.442 nan 8.360 nan 0.000 0.458 213 F N 0.460 120.189 119.950 -0.369 0.000 2.639 213 F HA 0.371 4.898 4.527 -0.000 0.000 0.302 213 F C -0.092 175.595 175.800 -0.189 0.000 1.097 213 F CA -0.285 57.567 58.000 -0.248 0.000 1.294 213 F CB 0.211 39.049 39.000 -0.270 0.000 1.027 213 F HN -0.209 nan 8.300 nan 0.000 0.550 214 K N 1.275 121.619 120.400 -0.093 0.000 3.419 214 K HA -0.199 4.121 4.320 -0.000 0.000 0.272 214 K C -0.494 176.039 176.600 -0.111 0.000 0.973 214 K CA 0.274 56.542 56.287 -0.032 0.000 0.749 214 K CB -1.924 30.667 32.500 0.152 0.000 1.403 214 K HN 0.371 nan 8.250 nan 0.000 0.456 215 L N 0.134 121.136 121.223 -0.369 0.000 2.828 215 L HA 0.190 4.529 4.340 -0.000 0.000 0.233 215 L C 0.863 177.570 176.870 -0.272 0.000 1.250 215 L CA -0.504 54.198 54.840 -0.231 0.000 1.125 215 L CB -0.280 41.657 42.059 -0.203 0.000 1.432 215 L HN 0.344 nan 8.230 nan 0.000 0.444 216 W N -0.842 120.451 121.300 -0.013 0.000 2.640 216 W HA 0.019 4.679 4.660 -0.000 0.000 0.268 216 W C 1.793 178.300 176.519 -0.021 0.000 1.263 216 W CA -0.222 57.110 57.345 -0.022 0.000 1.344 216 W CB 0.021 29.443 29.460 -0.063 0.000 1.093 216 W HN 0.326 nan 8.180 nan 0.000 0.603 217 D N 0.680 121.191 120.400 0.185 0.000 2.200 217 D HA -0.240 4.400 4.640 -0.000 0.000 0.192 217 D C 0.812 177.154 176.300 0.070 0.000 1.008 217 D CA 1.684 55.744 54.000 0.100 0.000 0.872 217 D CB -0.611 40.225 40.800 0.061 0.000 0.923 217 D HN 0.377 nan 8.370 nan 0.000 0.447 218 N N -0.981 117.755 118.700 0.060 0.000 2.177 218 N HA 0.041 4.781 4.740 -0.000 0.000 0.218 218 N C 0.978 176.543 175.510 0.091 0.000 1.182 218 N CA -0.125 52.957 53.050 0.054 0.000 0.882 218 N CB 0.792 39.294 38.487 0.025 0.000 1.052 218 N HN -0.063 nan 8.380 nan 0.000 0.519 219 E N 0.987 121.259 120.200 0.120 0.000 2.152 219 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 219 E C 1.565 178.283 176.600 0.196 0.000 0.983 219 E CA 0.648 57.161 56.400 0.189 0.000 0.818 219 E CB 0.010 29.843 29.700 0.222 0.000 0.758 219 E HN 0.232 nan 8.360 nan 0.000 0.467 220 L N 0.654 121.947 121.223 0.117 0.000 2.141 220 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 220 L C 1.920 178.794 176.870 0.007 0.000 1.094 220 L CA 1.736 56.598 54.840 0.037 0.000 0.763 220 L CB -0.404 41.644 42.059 -0.018 0.000 0.908 220 L HN 0.167 nan 8.230 nan 0.000 0.437 221 Q N -2.088 117.736 119.800 0.040 0.000 2.079 221 Q HA -0.255 4.084 4.340 -0.000 0.000 0.200 221 Q C 2.094 178.134 176.000 0.067 0.000 0.974 221 Q CA 1.935 57.755 55.803 0.028 0.000 0.840 221 Q CB -0.450 28.314 28.738 0.043 0.000 0.898 221 Q HN 0.570 nan 8.270 nan 0.000 0.430 222 Y N 0.927 121.227 120.300 -0.000 0.000 2.181 222 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 222 Y C 2.074 177.988 175.900 0.023 0.000 1.146 222 Y CA 1.018 59.130 58.100 0.019 0.000 1.164 222 Y CB -0.315 38.174 38.460 0.047 0.000 0.982 222 Y HN -0.153 nan 8.280 nan 0.000 0.515 223 V N 0.567 120.483 119.914 0.003 0.000 2.287 223 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 223 V C 2.081 178.036 176.094 -0.232 0.000 1.053 223 V CA 2.296 64.518 62.300 -0.131 0.000 1.027 223 V CB -0.659 31.112 31.823 -0.087 0.000 0.646 223 V HN 0.388 nan 8.190 nan 0.000 0.447 224 D N -0.694 119.591 120.400 -0.193 0.000 2.144 224 D HA -0.213 4.427 4.640 -0.000 0.000 0.199 224 D C 2.148 178.353 176.300 -0.159 0.000 0.984 224 D CA 1.493 55.372 54.000 -0.201 0.000 0.834 224 D CB -0.201 40.495 40.800 -0.175 0.000 0.955 224 D HN 0.590 nan 8.370 nan 0.000 0.465 225 Q N 0.328 120.037 119.800 -0.152 0.000 2.050 225 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 225 Q C 2.330 178.226 176.000 -0.173 0.000 0.980 225 Q CA 0.908 56.629 55.803 -0.136 0.000 0.840 225 Q CB -0.082 28.587 28.738 -0.115 0.000 0.898 225 Q HN 0.274 nan 8.270 nan 0.000 0.424 226 L N 0.430 121.490 121.223 -0.272 0.000 2.141 226 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 226 L C 2.380 179.152 176.870 -0.163 0.000 1.094 226 L CA 0.552 55.259 54.840 -0.222 0.000 0.763 226 L CB -0.291 41.612 42.059 -0.261 0.000 0.908 226 L HN 0.338 nan 8.230 nan 0.000 0.437 227 L N -0.074 121.023 121.223 -0.209 0.000 2.217 227 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 227 L C 2.653 179.466 176.870 -0.096 0.000 1.107 227 L CA 1.029 55.743 54.840 -0.209 0.000 0.783 227 L CB -0.351 41.510 42.059 -0.330 0.000 0.919 227 L HN 0.267 nan 8.230 nan 0.000 0.442 228 K N 0.516 120.869 120.400 -0.079 0.000 2.103 228 K HA -0.172 4.147 4.320 -0.000 0.000 0.204 228 K C 1.839 178.423 176.600 -0.027 0.000 1.052 228 K CA 1.224 57.489 56.287 -0.037 0.000 0.945 228 K CB 0.142 32.622 32.500 -0.034 0.000 0.722 228 K HN 0.307 nan 8.250 nan 0.000 0.443 229 E N -0.095 120.081 120.200 -0.040 0.000 2.072 229 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 229 E C -0.025 176.573 176.600 -0.005 0.000 0.985 229 E CA 0.894 57.281 56.400 -0.022 0.000 0.801 229 E CB 0.223 29.904 29.700 -0.032 0.000 0.750 229 E HN 0.158 nan 8.360 nan 0.000 0.452 230 D N -0.481 119.915 120.400 -0.007 0.000 2.319 230 D HA 0.006 4.646 4.640 -0.000 0.000 0.237 230 D C -0.098 176.224 176.300 0.037 0.000 1.353 230 D CA -0.173 53.841 54.000 0.024 0.000 0.992 230 D CB 1.457 42.279 40.800 0.036 0.000 1.368 230 D HN -0.100 nan 8.370 nan 0.000 0.564 231 V N 4.564 124.516 119.914 0.063 0.000 3.241 231 V HA -0.035 4.085 4.120 -0.000 0.000 0.269 231 V C 1.604 177.879 176.094 0.301 0.000 1.151 231 V CA 1.464 63.850 62.300 0.143 0.000 1.158 231 V CB -0.326 31.577 31.823 0.134 0.000 0.764 231 V HN 0.398 nan 8.190 nan 0.000 0.508 232 R N 0.368 120.977 120.500 0.183 0.000 2.317 232 R HA 0.137 4.477 4.340 -0.000 0.000 0.208 232 R C 0.685 177.089 176.300 0.173 0.000 0.914 232 R CA -0.152 56.048 56.100 0.166 0.000 1.060 232 R CB -0.173 30.182 30.300 0.093 0.000 1.015 232 R HN 0.342 nan 8.270 nan 0.000 0.498 233 N N 1.751 120.555 118.700 0.173 0.000 2.421 233 N HA -0.056 4.684 4.740 -0.000 0.000 0.260 233 N C 0.394 176.011 175.510 0.178 0.000 1.173 233 N CA 0.196 53.321 53.050 0.124 0.000 0.960 233 N CB 0.518 39.043 38.487 0.064 0.000 1.273 233 N HN 0.028 nan 8.380 nan 0.000 0.497 234 N N 1.631 120.420 118.700 0.149 0.000 2.272 234 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 234 N C 1.072 176.587 175.510 0.010 0.000 1.014 234 N CA 1.199 54.333 53.050 0.141 0.000 0.870 234 N CB 0.244 38.768 38.487 0.061 0.000 0.975 234 N HN 0.367 nan 8.380 nan 0.000 0.433 235 S N -1.096 114.518 115.700 -0.144 0.000 2.402 235 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 235 S C 1.902 176.040 174.600 -0.771 0.000 1.021 235 S CA 0.817 58.706 58.200 -0.518 0.000 0.974 235 S CB -0.094 62.699 63.200 -0.678 0.000 0.800 235 S HN 0.181 nan 8.310 nan 0.000 0.484 236 V N -0.325 119.303 119.914 -0.477 0.000 2.488 236 V HA -0.082 4.037 4.120 -0.000 0.000 0.246 236 V C 1.792 177.680 176.094 -0.344 0.000 1.046 236 V CA 1.104 63.120 62.300 -0.473 0.000 1.053 236 V CB -0.742 30.890 31.823 -0.319 0.000 0.679 236 V HN 0.568 nan 8.190 nan 0.000 0.458 237 W N 0.657 121.828 121.300 -0.215 0.000 2.388 237 W HA -0.141 4.519 4.660 -0.000 0.000 0.294 237 W C 2.497 178.978 176.519 -0.063 0.000 1.212 237 W CA 1.609 58.844 57.345 -0.184 0.000 1.271 237 W CB -0.490 28.886 29.460 -0.139 0.000 1.126 237 W HN 0.305 nan 8.180 nan 0.000 0.535 238 N N 0.283 119.049 118.700 0.109 0.000 2.142 238 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 238 N C 1.717 177.303 175.510 0.126 0.000 1.023 238 N CA 1.661 54.775 53.050 0.106 0.000 0.852 238 N CB -0.343 38.107 38.487 -0.061 0.000 0.998 238 N HN 0.026 nan 8.380 nan 0.000 0.424 239 Q N 0.595 120.341 119.800 -0.090 0.000 2.170 239 Q HA -0.028 4.312 4.340 -0.000 0.000 0.203 239 Q C 2.067 178.205 176.000 0.230 0.000 0.976 239 Q CA 1.248 57.078 55.803 0.045 0.000 0.858 239 Q CB -0.182 28.463 28.738 -0.155 0.000 0.907 239 Q HN 0.344 nan 8.270 nan 0.000 0.433 240 R N -1.309 119.258 120.500 0.112 0.000 2.073 240 R HA -0.203 4.137 4.340 -0.000 0.000 0.234 240 R C 2.034 178.532 176.300 0.331 0.000 1.134 240 R CA 1.622 57.790 56.100 0.112 0.000 0.952 240 R CB -0.479 29.750 30.300 -0.117 0.000 0.850 240 R HN 0.432 nan 8.270 nan 0.000 0.433 241 Y N 0.130 120.688 120.300 0.430 0.000 2.181 241 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 241 Y C 1.927 178.072 175.900 0.408 0.000 1.146 241 Y CA 1.938 60.362 58.100 0.540 0.000 1.164 241 Y CB -0.420 38.318 38.460 0.464 0.000 0.982 241 Y HN 0.142 nan 8.280 nan 0.000 0.515 242 F N -0.195 119.991 119.950 0.393 0.000 2.095 242 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 242 F C 2.058 178.013 175.800 0.258 0.000 1.104 242 F CA 1.994 60.187 58.000 0.322 0.000 1.232 242 F CB -0.910 38.260 39.000 0.284 0.000 0.987 242 F HN -0.096 nan 8.300 nan 0.000 0.475 243 V N 0.898 120.919 119.914 0.179 0.000 2.270 243 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 243 V C 2.479 178.457 176.094 -0.193 0.000 1.043 243 V CA 2.200 64.533 62.300 0.056 0.000 1.014 243 V CB -0.639 31.298 31.823 0.191 0.000 0.645 243 V HN 0.379 nan 8.190 nan 0.000 0.447 244 I N 1.139 121.594 120.570 -0.192 0.000 2.179 244 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 244 I C 2.714 178.521 176.117 -0.517 0.000 1.088 244 I CA 1.815 62.866 61.300 -0.414 0.000 1.357 244 I CB -0.577 37.070 38.000 -0.587 0.000 1.051 244 I HN 0.479 nan 8.210 nan 0.000 0.409 245 S N 0.648 116.098 115.700 -0.418 0.000 2.399 245 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 245 S C 1.635 176.040 174.600 -0.325 0.000 1.022 245 S CA 1.196 59.218 58.200 -0.298 0.000 0.983 245 S CB -0.471 62.596 63.200 -0.221 0.000 0.803 245 S HN 0.453 nan 8.310 nan 0.000 0.480 246 N N 1.151 119.553 118.700 -0.497 0.000 2.353 246 N HA 0.083 4.823 4.740 -0.000 0.000 0.185 246 N C 1.342 176.311 175.510 -0.902 0.000 1.098 246 N CA 1.233 53.839 53.050 -0.740 0.000 0.872 246 N CB 0.441 38.229 38.487 -1.164 0.000 0.970 246 N HN 0.831 nan 8.380 nan 0.000 0.467 247 T N -2.386 111.755 114.554 -0.688 0.000 3.556 247 T HA -0.011 4.338 4.350 -0.000 0.000 0.204 247 T C 2.015 176.492 174.700 -0.371 0.000 0.896 247 T CA 0.943 62.704 62.100 -0.565 0.000 1.380 247 T CB -0.730 67.871 68.868 -0.446 0.000 1.584 247 T HN 0.041 nan 8.240 nan 0.000 0.411 248 T N -0.603 113.756 114.554 -0.324 0.000 2.942 248 T HA 0.452 4.802 4.350 -0.000 0.000 0.265 248 T C 1.449 175.996 174.700 -0.254 0.000 1.062 248 T CA 0.699 62.645 62.100 -0.257 0.000 1.139 248 T CB -1.127 67.598 68.868 -0.238 0.000 0.883 248 T HN 1.553 nan 8.240 nan 0.000 0.468 249 G N 0.362 108.961 108.800 -0.334 0.000 2.756 249 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.678 249 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.678 249 G C -0.277 174.433 174.900 -0.317 0.000 1.349 249 G CA -0.210 44.736 45.100 -0.258 0.000 0.847 249 G HN 0.339 nan 8.290 nan 0.000 0.548 250 Y N 0.366 120.600 120.300 -0.111 0.000 2.467 250 Y HA 0.216 4.766 4.550 -0.000 0.000 0.250 250 Y C 2.431 178.317 175.900 -0.024 0.000 1.155 250 Y CA 0.251 58.308 58.100 -0.071 0.000 1.249 250 Y CB 0.464 38.881 38.460 -0.072 0.000 1.146 250 Y HN 0.463 nan 8.280 nan 0.000 0.524 251 N N 0.096 118.849 118.700 0.089 0.000 2.396 251 N HA -0.125 4.615 4.740 -0.000 0.000 0.180 251 N C 0.218 175.752 175.510 0.040 0.000 1.028 251 N CA 0.780 53.870 53.050 0.067 0.000 0.893 251 N CB -0.067 38.443 38.487 0.037 0.000 0.967 251 N HN 0.309 nan 8.380 nan 0.000 0.440 252 D N 1.424 121.827 120.400 0.005 0.000 2.363 252 D HA 0.019 4.658 4.640 -0.000 0.000 0.263 252 D C 0.887 177.198 176.300 0.019 0.000 1.258 252 D CA -0.034 53.961 54.000 -0.008 0.000 0.907 252 D CB 0.641 41.412 40.800 -0.048 0.000 1.107 252 D HN 0.092 nan 8.370 nan 0.000 0.495 253 R N 2.915 123.436 120.500 0.034 0.000 2.159 253 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 253 R C 1.913 178.239 176.300 0.044 0.000 1.131 253 R CA 1.289 57.423 56.100 0.056 0.000 0.982 253 R CB -0.019 30.315 30.300 0.056 0.000 0.868 253 R HN 0.463 nan 8.270 nan 0.000 0.453 254 A N 0.621 123.452 122.820 0.019 0.000 1.929 254 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 254 A C 2.320 179.907 177.584 0.005 0.000 1.176 254 A CA 1.038 53.081 52.037 0.010 0.000 0.628 254 A CB -0.288 18.709 19.000 -0.005 0.000 0.816 254 A HN 0.095 nan 8.150 nan 0.000 0.444 255 V N -0.259 119.647 119.914 -0.014 0.000 2.307 255 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 255 V C 2.477 178.581 176.094 0.016 0.000 1.045 255 V CA 1.874 64.149 62.300 -0.042 0.000 1.024 255 V CB -0.772 30.978 31.823 -0.122 0.000 0.651 255 V HN 0.574 nan 8.190 nan 0.000 0.449 256 L N 0.608 121.870 121.223 0.066 0.000 2.042 256 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 256 L C 2.441 179.371 176.870 0.100 0.000 1.076 256 L CA 2.393 57.316 54.840 0.138 0.000 0.749 256 L CB -0.725 41.425 42.059 0.151 0.000 0.893 256 L HN 0.431 nan 8.230 nan 0.000 0.432 257 E N -0.106 120.139 120.200 0.076 0.000 2.077 257 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 257 E C 2.435 179.075 176.600 0.067 0.000 0.989 257 E CA 1.544 57.982 56.400 0.064 0.000 0.800 257 E CB -0.350 29.383 29.700 0.054 0.000 0.746 257 E HN 0.457 nan 8.360 nan 0.000 0.452 258 R N 0.103 120.640 120.500 0.062 0.000 2.083 258 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 258 R C 1.892 178.271 176.300 0.132 0.000 1.137 258 R CA 1.683 57.823 56.100 0.067 0.000 0.951 258 R CB -0.139 30.175 30.300 0.024 0.000 0.851 258 R HN 0.146 nan 8.270 nan 0.000 0.434 259 E N 0.136 120.434 120.200 0.163 0.000 2.072 259 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 259 E C 2.107 178.886 176.600 0.298 0.000 0.985 259 E CA 1.083 57.665 56.400 0.302 0.000 0.801 259 E CB -0.218 29.712 29.700 0.383 0.000 0.750 259 E HN 0.207 nan 8.360 nan 0.000 0.452 260 V N 1.838 121.844 119.914 0.153 0.000 2.358 260 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 260 V C 2.484 178.605 176.094 0.045 0.000 1.047 260 V CA 1.481 63.816 62.300 0.058 0.000 1.035 260 V CB -0.405 31.405 31.823 -0.022 0.000 0.658 260 V HN 0.204 nan 8.190 nan 0.000 0.452 261 Q N -0.911 118.930 119.800 0.069 0.000 2.050 261 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 261 Q C 2.160 178.203 176.000 0.071 0.000 0.980 261 Q CA 2.128 57.959 55.803 0.046 0.000 0.840 261 Q CB -0.545 28.227 28.738 0.057 0.000 0.898 261 Q HN 0.786 nan 8.270 nan 0.000 0.424 262 Y N 1.754 122.074 120.300 0.034 0.000 2.128 262 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 262 Y C 2.275 178.220 175.900 0.074 0.000 1.154 262 Y CA 2.093 60.220 58.100 0.046 0.000 1.149 262 Y CB -0.495 38.002 38.460 0.062 0.000 0.976 262 Y HN 0.061 nan 8.280 nan 0.000 0.505 263 T N 1.336 115.923 114.554 0.055 0.000 2.746 263 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 263 T C 2.063 176.607 174.700 -0.260 0.000 1.039 263 T CA 1.769 63.845 62.100 -0.039 0.000 1.142 263 T CB -0.564 68.403 68.868 0.166 0.000 0.866 263 T HN 0.322 nan 8.240 nan 0.000 0.444 264 L N 0.674 121.758 121.223 -0.231 0.000 2.131 264 L HA -0.087 4.252 4.340 -0.000 0.000 0.210 264 L C 2.792 179.497 176.870 -0.275 0.000 1.092 264 L CA 1.192 55.847 54.840 -0.307 0.000 0.759 264 L CB -0.414 41.509 42.059 -0.227 0.000 0.903 264 L HN 0.233 nan 8.230 nan 0.000 0.435 265 E N 0.129 120.197 120.200 -0.222 0.000 2.106 265 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 265 E C 2.189 178.652 176.600 -0.228 0.000 0.984 265 E CA 1.358 57.643 56.400 -0.191 0.000 0.806 265 E CB 0.009 29.623 29.700 -0.143 0.000 0.750 265 E HN 0.188 nan 8.360 nan 0.000 0.458 266 M N -0.042 119.367 119.600 -0.318 0.000 2.175 266 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 266 M C 2.326 178.489 176.300 -0.229 0.000 1.063 266 M CA 1.108 56.256 55.300 -0.254 0.000 1.119 266 M CB -0.702 31.765 32.600 -0.221 0.000 1.377 266 M HN 0.220 nan 8.290 nan 0.000 0.415 267 I N 0.034 120.392 120.570 -0.354 0.000 2.252 267 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 267 I C 2.262 178.236 176.117 -0.237 0.000 1.102 267 I CA 1.214 62.251 61.300 -0.438 0.000 1.385 267 I CB -0.326 37.176 38.000 -0.829 0.000 1.064 267 I HN 0.313 nan 8.210 nan 0.000 0.414 268 K N 0.637 120.907 120.400 -0.217 0.000 2.097 268 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 268 K C 2.071 178.649 176.600 -0.036 0.000 1.049 268 K CA 1.188 57.397 56.287 -0.130 0.000 0.933 268 K CB -0.121 32.296 32.500 -0.139 0.000 0.717 268 K HN 0.310 nan 8.250 nan 0.000 0.442 269 L N 0.369 121.560 121.223 -0.054 0.000 2.072 269 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 269 L C 0.640 177.526 176.870 0.026 0.000 1.079 269 L CA 0.678 55.512 54.840 -0.011 0.000 0.752 269 L CB 0.232 42.273 42.059 -0.030 0.000 0.906 269 L HN -0.090 nan 8.230 nan 0.000 0.436 270 V N -0.490 119.432 119.914 0.014 0.000 2.467 270 V HA 0.180 4.299 4.120 -0.000 0.000 0.260 270 V C -1.812 174.328 176.094 0.077 0.000 0.963 270 V CA -0.753 61.585 62.300 0.063 0.000 0.856 270 V CB 0.979 32.832 31.823 0.049 0.000 1.087 270 V HN -0.018 nan 8.190 nan 0.000 0.467 271 P HA -0.142 nan 4.420 nan 0.000 0.218 271 P C 0.772 178.161 177.300 0.149 0.000 1.146 271 P CA 1.532 64.734 63.100 0.171 0.000 0.813 271 P CB 0.081 31.912 31.700 0.220 0.000 0.778 272 H N -3.128 116.084 119.070 0.237 0.000 2.505 272 H HA 0.167 4.723 4.556 -0.000 0.000 0.289 272 H C 0.308 175.625 175.328 -0.018 0.000 1.052 272 H CA -0.370 55.816 56.048 0.230 0.000 1.156 272 H CB -0.736 29.181 29.762 0.257 0.000 1.507 272 H HN -0.004 nan 8.280 nan 0.000 0.548 273 N N 1.353 120.071 118.700 0.031 0.000 2.415 273 N HA -0.051 4.689 4.740 -0.000 0.000 0.246 273 N C 1.110 176.494 175.510 -0.209 0.000 1.078 273 N CA 0.044 53.051 53.050 -0.071 0.000 0.942 273 N CB 0.742 39.209 38.487 -0.033 0.000 1.140 273 N HN 0.370 nan 8.380 nan 0.000 0.501 274 E N 2.228 122.211 120.200 -0.361 0.000 2.153 274 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 274 E C 0.886 177.353 176.600 -0.222 0.000 0.988 274 E CA 0.986 57.144 56.400 -0.404 0.000 0.811 274 E CB 0.189 29.709 29.700 -0.301 0.000 0.746 274 E HN 0.658 nan 8.360 nan 0.000 0.466 275 S N 0.353 115.888 115.700 -0.276 0.000 2.370 275 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 275 S C 2.012 176.098 174.600 -0.855 0.000 1.033 275 S CA 1.103 59.026 58.200 -0.463 0.000 1.011 275 S CB -0.289 62.638 63.200 -0.456 0.000 0.852 275 S HN 0.505 nan 8.310 nan 0.000 0.457 276 A N 0.439 122.687 122.820 -0.953 0.000 1.902 276 A HA -0.118 4.201 4.320 -0.000 0.000 0.217 276 A C 1.851 179.085 177.584 -0.584 0.000 1.181 276 A CA 1.320 52.685 52.037 -1.119 0.000 0.623 276 A CB -1.070 17.466 19.000 -0.774 0.000 0.818 276 A HN 0.674 nan 8.150 nan 0.000 0.443 277 W N 0.454 121.534 121.300 -0.366 0.000 2.358 277 W HA -0.145 4.515 4.660 -0.000 0.000 0.303 277 W C 2.117 178.609 176.519 -0.045 0.000 1.208 277 W CA 1.161 58.406 57.345 -0.167 0.000 1.274 277 W CB -0.262 29.133 29.460 -0.108 0.000 1.138 277 W HN 0.329 nan 8.180 nan 0.000 0.515 278 N N -0.938 117.826 118.700 0.106 0.000 2.244 278 N HA -0.211 4.529 4.740 -0.000 0.000 0.183 278 N C 1.353 176.892 175.510 0.048 0.000 1.016 278 N CA 1.307 54.400 53.050 0.072 0.000 0.866 278 N CB -1.050 37.438 38.487 0.001 0.000 0.980 278 N HN 0.239 nan 8.380 nan 0.000 0.430 279 Y N 1.162 121.360 120.300 -0.171 0.000 2.263 279 Y HA -0.051 4.499 4.550 -0.000 0.000 0.292 279 Y C 2.161 178.056 175.900 -0.008 0.000 1.130 279 Y CA 0.743 58.796 58.100 -0.078 0.000 1.179 279 Y CB -0.389 37.996 38.460 -0.124 0.000 0.998 279 Y HN -0.039 nan 8.280 nan 0.000 0.532 280 L N 1.150 122.372 121.223 -0.001 0.000 2.012 280 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 280 L C 2.426 179.341 176.870 0.075 0.000 1.073 280 L CA 2.262 57.086 54.840 -0.027 0.000 0.748 280 L CB -0.915 41.089 42.059 -0.093 0.000 0.891 280 L HN 0.242 nan 8.230 nan 0.000 0.431 281 K N -1.056 119.494 120.400 0.249 0.000 2.057 281 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 281 K C 2.008 178.577 176.600 -0.053 0.000 1.050 281 K CA 1.208 57.577 56.287 0.137 0.000 0.935 281 K CB -0.588 31.948 32.500 0.059 0.000 0.715 281 K HN 0.475 nan 8.250 nan 0.000 0.439 282 G N 1.966 110.701 108.800 -0.108 0.000 2.440 282 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 282 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 282 G C 1.444 176.191 174.900 -0.255 0.000 1.154 282 G CA 1.183 46.164 45.100 -0.198 0.000 0.767 282 G HN 0.549 nan 8.290 nan 0.000 0.552 283 I N -2.382 117.966 120.570 -0.370 0.000 3.428 283 I HA 0.321 4.490 4.170 -0.000 0.000 0.286 283 I C 1.713 177.659 176.117 -0.284 0.000 1.287 283 I CA 0.556 61.580 61.300 -0.460 0.000 1.396 283 I CB 0.025 37.626 38.000 -0.666 0.000 1.062 283 I HN 0.088 nan 8.210 nan 0.000 0.471 284 L N 0.589 121.695 121.223 -0.195 0.000 2.717 284 L HA 0.120 4.460 4.340 -0.000 0.000 0.239 284 L C 2.599 179.482 176.870 0.022 0.000 1.086 284 L CA 0.216 54.972 54.840 -0.139 0.000 0.897 284 L CB -0.240 41.654 42.059 -0.275 0.000 1.214 284 L HN 0.266 nan 8.230 nan 0.000 0.508 285 Q N 0.431 120.214 119.800 -0.028 0.000 2.096 285 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 285 Q C 0.942 176.954 176.000 0.021 0.000 0.982 285 Q CA 1.930 57.726 55.803 -0.011 0.000 0.850 285 Q CB -0.335 28.370 28.738 -0.054 0.000 0.901 285 Q HN 0.374 nan 8.270 nan 0.000 0.422 286 D N 0.551 120.963 120.400 0.019 0.000 2.144 286 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 286 D C 2.042 178.377 176.300 0.057 0.000 0.984 286 D CA 0.858 54.878 54.000 0.033 0.000 0.834 286 D CB -0.073 40.746 40.800 0.033 0.000 0.955 286 D HN 0.236 nan 8.370 nan 0.000 0.465 287 R N 0.048 120.606 120.500 0.097 0.000 2.153 287 R HA 0.171 4.511 4.340 -0.000 0.000 0.218 287 R C 0.928 177.278 176.300 0.084 0.000 1.072 287 R CA 0.669 56.828 56.100 0.099 0.000 0.990 287 R CB -0.085 30.312 30.300 0.161 0.000 0.889 287 R HN 0.194 nan 8.270 nan 0.000 0.452 288 G N 0.302 109.180 108.800 0.130 0.000 3.363 288 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.685 288 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.685 288 G C 0.360 175.374 174.900 0.190 0.000 1.199 288 G CA -0.709 44.451 45.100 0.101 0.000 0.946 288 G HN 0.103 nan 8.290 nan 0.000 0.558 289 L N 1.552 122.866 121.223 0.152 0.000 2.187 289 L HA -0.106 4.234 4.340 -0.000 0.000 0.213 289 L C 2.998 180.003 176.870 0.226 0.000 1.100 289 L CA 2.036 57.005 54.840 0.216 0.000 0.765 289 L CB -0.353 41.731 42.059 0.042 0.000 0.904 289 L HN 0.865 nan 8.230 nan 0.000 0.437 290 S N -1.232 114.535 115.700 0.112 0.000 2.555 290 S HA -0.047 4.423 4.470 -0.000 0.000 0.230 290 S C 1.646 176.251 174.600 0.008 0.000 0.978 290 S CA 0.254 58.495 58.200 0.070 0.000 0.934 290 S CB -0.114 63.110 63.200 0.039 0.000 0.766 290 S HN 0.278 nan 8.310 nan 0.000 0.533 291 K N 0.729 121.083 120.400 -0.077 0.000 2.487 291 K HA 0.128 4.448 4.320 -0.000 0.000 0.192 291 K C -0.693 175.566 176.600 -0.568 0.000 1.027 291 K CA 0.345 56.424 56.287 -0.347 0.000 1.054 291 K CB -0.291 31.903 32.500 -0.509 0.000 0.824 291 K HN 0.633 nan 8.250 nan 0.000 0.510 292 Y N 1.412 121.738 120.300 0.043 0.000 2.837 292 Y HA 0.188 4.738 4.550 -0.000 0.000 0.356 292 Y C -1.456 174.472 175.900 0.048 0.000 1.035 292 Y CA -2.244 55.884 58.100 0.046 0.000 1.165 292 Y CB 0.891 39.386 38.460 0.059 0.000 1.147 292 Y HN -0.051 nan 8.280 nan 0.000 0.628 293 P HA -0.196 nan 4.420 nan 0.000 0.216 293 P C 0.626 177.979 177.300 0.089 0.000 1.150 293 P CA 1.549 64.699 63.100 0.083 0.000 0.843 293 P CB 0.596 32.322 31.700 0.044 0.000 0.787 294 N N -0.175 118.581 118.700 0.093 0.000 2.309 294 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 294 N C 1.831 177.381 175.510 0.066 0.000 1.018 294 N CA 0.490 53.582 53.050 0.070 0.000 0.876 294 N CB -1.018 37.507 38.487 0.063 0.000 0.972 294 N HN 0.136 nan 8.380 nan 0.000 0.434 295 L N 0.898 122.178 121.223 0.096 0.000 2.046 295 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 295 L C 1.995 178.897 176.870 0.054 0.000 1.077 295 L CA 1.132 56.009 54.840 0.060 0.000 0.747 295 L CB -0.817 41.299 42.059 0.095 0.000 0.896 295 L HN 0.065 nan 8.230 nan 0.000 0.432 296 L N -0.058 121.218 121.223 0.087 0.000 2.012 296 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 296 L C 2.102 179.002 176.870 0.049 0.000 1.073 296 L CA 2.197 57.078 54.840 0.068 0.000 0.748 296 L CB -1.064 41.044 42.059 0.081 0.000 0.891 296 L HN 0.439 nan 8.230 nan 0.000 0.431 297 N N -1.148 117.582 118.700 0.050 0.000 2.069 297 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 297 N C 1.788 177.310 175.510 0.021 0.000 1.031 297 N CA 1.625 54.698 53.050 0.039 0.000 0.852 297 N CB -0.206 38.303 38.487 0.036 0.000 1.018 297 N HN 0.518 nan 8.380 nan 0.000 0.423 298 Q N 0.417 120.221 119.800 0.007 0.000 2.084 298 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 298 Q C 2.086 178.071 176.000 -0.025 0.000 0.978 298 Q CA 0.957 56.749 55.803 -0.018 0.000 0.844 298 Q CB -0.109 28.605 28.738 -0.039 0.000 0.898 298 Q HN 0.450 nan 8.270 nan 0.000 0.426 299 L N 0.228 121.442 121.223 -0.016 0.000 2.093 299 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 299 L C 2.252 179.134 176.870 0.020 0.000 1.085 299 L CA 0.747 55.588 54.840 0.002 0.000 0.755 299 L CB -0.353 41.716 42.059 0.017 0.000 0.904 299 L HN 0.261 nan 8.230 nan 0.000 0.435 300 L N -0.435 120.803 121.223 0.025 0.000 2.191 300 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 300 L C 2.054 178.944 176.870 0.032 0.000 1.103 300 L CA 0.891 55.752 54.840 0.036 0.000 0.769 300 L CB -0.493 41.596 42.059 0.051 0.000 0.908 300 L HN 0.314 nan 8.230 nan 0.000 0.438 301 D N -0.283 120.129 120.400 0.020 0.000 2.194 301 D HA -0.080 4.559 4.640 -0.000 0.000 0.204 301 D C 2.190 178.504 176.300 0.023 0.000 0.964 301 D CA 0.841 54.851 54.000 0.018 0.000 0.846 301 D CB 0.246 41.050 40.800 0.005 0.000 0.962 301 D HN 0.200 nan 8.370 nan 0.000 0.490 302 L N 0.881 122.108 121.223 0.006 0.000 2.341 302 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 302 L C 2.348 179.281 176.870 0.106 0.000 1.115 302 L CA 0.684 55.526 54.840 0.003 0.000 0.820 302 L CB -0.853 41.130 42.059 -0.127 0.000 0.944 302 L HN 0.092 nan 8.230 nan 0.000 0.452 303 Q N 1.144 120.989 119.800 0.075 0.000 2.062 303 Q HA -0.194 4.146 4.340 -0.000 0.000 0.209 303 Q C -0.557 175.491 176.000 0.080 0.000 0.996 303 Q CA 2.589 58.435 55.803 0.072 0.000 0.859 303 Q CB -0.648 28.114 28.738 0.039 0.000 0.920 303 Q HN 0.290 nan 8.270 nan 0.000 0.415 304 P HA -0.146 nan 4.420 nan 0.000 0.218 304 P C 0.931 178.271 177.300 0.067 0.000 1.146 304 P CA 2.073 65.206 63.100 0.056 0.000 0.813 304 P CB -0.026 31.703 31.700 0.048 0.000 0.778 305 S N -2.817 112.965 115.700 0.136 0.000 2.512 305 S HA 0.080 4.550 4.470 -0.000 0.000 0.216 305 S C 0.571 175.149 174.600 -0.036 0.000 1.006 305 S CA -0.241 58.022 58.200 0.105 0.000 0.915 305 S CB -0.645 62.680 63.200 0.207 0.000 0.824 305 S HN 0.180 nan 8.310 nan 0.000 0.497 306 H N 0.845 119.933 119.070 0.030 0.000 2.716 306 H HA 0.473 5.029 4.556 -0.000 0.000 0.230 306 H C -0.587 174.742 175.328 0.001 0.000 1.401 306 H CA -0.785 55.282 56.048 0.033 0.000 1.168 306 H CB 0.229 30.022 29.762 0.053 0.000 1.935 306 H HN 0.134 nan 8.280 nan 0.000 0.538 307 S N 1.396 117.132 115.700 0.061 0.000 4.053 307 S HA 0.056 4.526 4.470 -0.000 0.000 0.184 307 S C 0.636 175.210 174.600 -0.043 0.000 1.324 307 S CA -0.265 57.934 58.200 -0.001 0.000 0.956 307 S CB -0.708 62.484 63.200 -0.013 0.000 1.503 307 S HN 0.594 nan 8.310 nan 0.000 0.440 308 S N 2.106 117.760 115.700 -0.077 0.000 2.632 308 S HA 0.349 4.819 4.470 -0.000 0.000 0.267 308 S C -1.437 172.984 174.600 -0.299 0.000 1.276 308 S CA -1.249 56.860 58.200 -0.152 0.000 0.998 308 S CB 0.819 63.873 63.200 -0.243 0.000 0.953 308 S HN 0.221 nan 8.310 nan 0.000 0.547 309 P HA -0.105 nan 4.420 nan 0.000 0.220 309 P C 0.748 177.708 177.300 -0.567 0.000 1.148 309 P CA 1.256 64.062 63.100 -0.490 0.000 0.803 309 P CB -0.212 31.183 31.700 -0.508 0.000 0.782 310 Y N -0.179 119.862 120.300 -0.432 0.000 2.200 310 Y HA -0.073 4.476 4.550 -0.000 0.000 0.290 310 Y C 2.811 178.079 175.900 -1.054 0.000 1.137 310 Y CA 0.437 58.071 58.100 -0.776 0.000 1.163 310 Y CB -1.168 36.519 38.460 -1.289 0.000 0.988 310 Y HN -0.148 nan 8.280 nan 0.000 0.518 311 L N -0.351 120.326 121.223 -0.910 0.000 2.027 311 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 311 L C 2.050 178.758 176.870 -0.270 0.000 1.074 311 L CA 1.114 55.553 54.840 -0.667 0.000 0.745 311 L CB -0.307 41.598 42.059 -0.257 0.000 0.898 311 L HN 0.170 nan 8.230 nan 0.000 0.433 312 I N 0.546 120.962 120.570 -0.256 0.000 2.226 312 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 312 I C 2.836 178.826 176.117 -0.212 0.000 1.100 312 I CA 1.530 62.704 61.300 -0.210 0.000 1.374 312 I CB -1.875 35.972 38.000 -0.255 0.000 1.057 312 I HN 0.342 nan 8.210 nan 0.000 0.413 313 A N 0.219 122.916 122.820 -0.206 0.000 1.933 313 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 313 A C 2.325 179.947 177.584 0.063 0.000 1.175 313 A CA 1.179 53.191 52.037 -0.042 0.000 0.628 313 A CB -1.047 18.070 19.000 0.194 0.000 0.814 313 A HN 0.355 nan 8.150 nan 0.000 0.444 314 F N 0.361 120.247 119.950 -0.106 0.000 2.171 314 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 314 F C 1.975 177.721 175.800 -0.090 0.000 1.090 314 F CA 1.475 59.454 58.000 -0.036 0.000 1.293 314 F CB -0.080 38.928 39.000 0.013 0.000 1.013 314 F HN 0.131 nan 8.300 nan 0.000 0.486 315 L N -0.966 120.287 121.223 0.051 0.000 2.046 315 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 315 L C 2.312 178.947 176.870 -0.392 0.000 1.077 315 L CA 0.900 55.599 54.840 -0.234 0.000 0.747 315 L CB -0.849 41.062 42.059 -0.247 0.000 0.896 315 L HN -0.016 nan 8.230 nan 0.000 0.432 316 V N -0.182 119.651 119.914 -0.135 0.000 2.343 316 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 316 V C 2.115 178.229 176.094 0.033 0.000 1.051 316 V CA 1.875 64.191 62.300 0.027 0.000 1.036 316 V CB -0.551 31.325 31.823 0.089 0.000 0.654 316 V HN 0.454 nan 8.190 nan 0.000 0.451 317 D N 0.024 120.407 120.400 -0.027 0.000 2.144 317 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 317 D C 2.071 178.306 176.300 -0.109 0.000 0.984 317 D CA 1.369 55.318 54.000 -0.085 0.000 0.834 317 D CB -0.147 40.496 40.800 -0.262 0.000 0.955 317 D HN 0.411 nan 8.370 nan 0.000 0.465 318 I N -0.019 120.455 120.570 -0.160 0.000 2.202 318 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 318 I C 2.293 178.415 176.117 0.008 0.000 1.091 318 I CA 0.992 62.238 61.300 -0.090 0.000 1.368 318 I CB -0.358 37.577 38.000 -0.108 0.000 1.058 318 I HN 0.041 nan 8.210 nan 0.000 0.410 319 Y N 1.151 121.456 120.300 0.008 0.000 2.165 319 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 319 Y C 2.631 178.499 175.900 -0.053 0.000 1.155 319 Y CA 0.817 58.904 58.100 -0.022 0.000 1.164 319 Y CB -0.280 38.168 38.460 -0.020 0.000 0.978 319 Y HN 0.233 nan 8.280 nan 0.000 0.513 320 E N 0.174 120.451 120.200 0.127 0.000 2.058 320 E HA -0.267 4.082 4.350 -0.000 0.000 0.194 320 E C 1.555 178.171 176.600 0.026 0.000 0.997 320 E CA 1.647 58.085 56.400 0.064 0.000 0.801 320 E CB -0.237 29.506 29.700 0.072 0.000 0.746 320 E HN 0.421 nan 8.360 nan 0.000 0.450 321 D N 0.110 120.528 120.400 0.030 0.000 2.144 321 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 321 D C 1.956 178.263 176.300 0.012 0.000 0.978 321 D CA 0.948 54.963 54.000 0.024 0.000 0.833 321 D CB 0.100 40.915 40.800 0.026 0.000 0.961 321 D HN 0.062 nan 8.370 nan 0.000 0.470 322 M N -0.471 119.143 119.600 0.024 0.000 2.086 322 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 322 M C 2.137 178.400 176.300 -0.061 0.000 1.067 322 M CA 1.092 56.401 55.300 0.013 0.000 1.116 322 M CB -0.231 32.414 32.600 0.075 0.000 1.348 322 M HN 0.108 nan 8.290 nan 0.000 0.407 323 L N -0.542 120.584 121.223 -0.162 0.000 2.201 323 L HA -0.172 4.167 4.340 -0.000 0.000 0.212 323 L C 2.186 178.880 176.870 -0.293 0.000 1.105 323 L CA 0.800 55.394 54.840 -0.409 0.000 0.775 323 L CB -0.473 41.028 42.059 -0.931 0.000 0.913 323 L HN 0.240 nan 8.230 nan 0.000 0.440 324 E N 0.067 120.215 120.200 -0.088 0.000 2.358 324 E HA -0.055 4.294 4.350 -0.000 0.000 0.195 324 E C 0.769 177.396 176.600 0.045 0.000 1.010 324 E CA 0.489 56.937 56.400 0.081 0.000 0.856 324 E CB 0.202 29.954 29.700 0.087 0.000 0.795 324 E HN 0.303 nan 8.360 nan 0.000 0.504 325 N N 1.215 119.919 118.700 0.007 0.000 2.467 325 N HA 0.014 4.754 4.740 -0.000 0.000 0.278 325 N C -0.851 174.658 175.510 -0.001 0.000 1.306 325 N CA -0.007 53.047 53.050 0.007 0.000 0.905 325 N CB 0.895 39.383 38.487 0.002 0.000 1.236 325 N HN -0.010 nan 8.380 nan 0.000 0.509 326 Q N -0.428 119.373 119.800 0.001 0.000 2.431 326 Q HA -0.183 4.157 4.340 -0.000 0.000 0.344 326 Q C 0.645 176.638 176.000 -0.012 0.000 1.384 326 Q CA 0.529 56.331 55.803 -0.002 0.000 0.984 326 Q CB -2.800 25.942 28.738 0.007 0.000 1.204 326 Q HN 0.664 nan 8.270 nan 0.000 0.392 327 C N -2.039 117.246 119.300 -0.024 0.000 2.639 327 C HA 0.580 5.040 4.460 -0.000 0.000 0.360 327 C C 0.948 175.926 174.990 -0.020 0.000 1.351 327 C CA -0.934 58.073 59.018 -0.018 0.000 2.408 327 C CB 0.742 28.471 27.740 -0.018 0.000 2.517 327 C HN 0.528 nan 8.230 nan 0.000 0.696 328 D N 0.490 120.882 120.400 -0.014 0.000 2.312 328 D HA 0.207 4.847 4.640 -0.000 0.000 0.248 328 D C 0.232 176.518 176.300 -0.024 0.000 1.086 328 D CA 0.256 54.247 54.000 -0.015 0.000 0.948 328 D CB 0.317 41.112 40.800 -0.009 0.000 1.162 328 D HN 0.736 nan 8.370 nan 0.000 0.446 329 N N 1.565 120.248 118.700 -0.027 0.000 2.758 329 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 329 N C 0.982 176.458 175.510 -0.057 0.000 1.076 329 N CA 0.725 53.752 53.050 -0.038 0.000 0.696 329 N CB -0.767 37.698 38.487 -0.037 0.000 0.979 329 N HN 0.639 nan 8.380 nan 0.000 0.550 330 K N 0.868 121.238 120.400 -0.051 0.000 2.059 330 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 330 K C 1.297 177.853 176.600 -0.074 0.000 1.050 330 K CA 1.481 57.729 56.287 -0.065 0.000 0.927 330 K CB 0.123 32.599 32.500 -0.040 0.000 0.714 330 K HN 0.144 nan 8.250 nan 0.000 0.447 331 E N 0.957 121.125 120.200 -0.055 0.000 2.077 331 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 331 E C 1.782 178.334 176.600 -0.080 0.000 0.989 331 E CA 1.540 57.907 56.400 -0.054 0.000 0.800 331 E CB -0.413 29.264 29.700 -0.038 0.000 0.746 331 E HN 0.516 nan 8.360 nan 0.000 0.452 332 D N 0.241 120.588 120.400 -0.088 0.000 2.117 332 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 332 D C 1.866 178.052 176.300 -0.189 0.000 0.982 332 D CA 0.692 54.625 54.000 -0.112 0.000 0.828 332 D CB 0.042 40.788 40.800 -0.090 0.000 0.967 332 D HN -0.011 nan 8.370 nan 0.000 0.464 333 I N 0.508 120.948 120.570 -0.217 0.000 2.226 333 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 333 I C 2.366 178.270 176.117 -0.356 0.000 1.100 333 I CA 0.637 61.715 61.300 -0.371 0.000 1.374 333 I CB -1.138 36.707 38.000 -0.257 0.000 1.057 333 I HN 0.232 nan 8.210 nan 0.000 0.413 334 L N 1.532 122.634 121.223 -0.201 0.000 2.046 334 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 334 L C 2.267 179.061 176.870 -0.125 0.000 1.077 334 L CA 1.891 56.652 54.840 -0.131 0.000 0.747 334 L CB -1.075 40.946 42.059 -0.063 0.000 0.896 334 L HN 0.308 nan 8.230 nan 0.000 0.432 335 N N -0.194 118.430 118.700 -0.127 0.000 2.120 335 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 335 N C 1.821 177.255 175.510 -0.126 0.000 1.024 335 N CA 1.646 54.634 53.050 -0.103 0.000 0.852 335 N CB 0.005 38.439 38.487 -0.087 0.000 1.003 335 N HN 0.476 nan 8.380 nan 0.000 0.424 336 K N 0.395 120.667 120.400 -0.213 0.000 2.057 336 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 336 K C 2.186 178.697 176.600 -0.148 0.000 1.049 336 K CA 1.195 57.345 56.287 -0.228 0.000 0.931 336 K CB -0.131 32.102 32.500 -0.445 0.000 0.714 336 K HN 0.212 nan 8.250 nan 0.000 0.440 337 A N 1.421 124.127 122.820 -0.191 0.000 1.898 337 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 337 A C 2.108 179.700 177.584 0.014 0.000 1.181 337 A CA 1.187 53.245 52.037 0.035 0.000 0.620 337 A CB -0.598 18.431 19.000 0.048 0.000 0.819 337 A HN 0.146 nan 8.150 nan 0.000 0.442 338 L N -0.718 120.490 121.223 -0.026 0.000 2.093 338 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 338 L C 2.565 179.418 176.870 -0.030 0.000 1.085 338 L CA 1.466 56.294 54.840 -0.020 0.000 0.755 338 L CB -0.616 41.428 42.059 -0.027 0.000 0.904 338 L HN 0.483 nan 8.230 nan 0.000 0.435 339 E N 0.256 120.432 120.200 -0.039 0.000 2.077 339 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 339 E C 2.344 178.910 176.600 -0.057 0.000 0.989 339 E CA 1.077 57.452 56.400 -0.042 0.000 0.800 339 E CB -0.107 29.570 29.700 -0.040 0.000 0.746 339 E HN 0.469 nan 8.360 nan 0.000 0.452 340 L N 0.329 121.520 121.223 -0.053 0.000 2.093 340 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 340 L C 2.616 179.355 176.870 -0.218 0.000 1.085 340 L CA 0.584 55.355 54.840 -0.115 0.000 0.755 340 L CB -0.410 41.607 42.059 -0.070 0.000 0.904 340 L HN 0.312 nan 8.230 nan 0.000 0.435 341 C N -0.044 119.169 119.300 -0.146 0.000 2.425 341 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 341 C C 2.792 177.722 174.990 -0.100 0.000 1.280 341 C CA 1.068 60.010 59.018 -0.126 0.000 1.744 341 C CB -0.532 27.236 27.740 0.046 0.000 1.989 341 C HN 0.527 nan 8.230 nan 0.000 0.491 342 E N 1.161 121.320 120.200 -0.068 0.000 2.072 342 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 342 E C 1.832 178.386 176.600 -0.077 0.000 0.985 342 E CA 1.322 57.695 56.400 -0.045 0.000 0.801 342 E CB -0.437 29.243 29.700 -0.033 0.000 0.750 342 E HN 0.606 nan 8.360 nan 0.000 0.452 343 I N 0.137 120.638 120.570 -0.116 0.000 2.226 343 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 343 I C 2.255 178.265 176.117 -0.178 0.000 1.100 343 I CA 0.870 62.094 61.300 -0.127 0.000 1.374 343 I CB -0.225 37.697 38.000 -0.131 0.000 1.057 343 I HN 0.162 nan 8.210 nan 0.000 0.413 344 L N 0.363 121.398 121.223 -0.313 0.000 2.027 344 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 344 L C 2.815 179.571 176.870 -0.189 0.000 1.074 344 L CA 1.388 55.956 54.840 -0.453 0.000 0.745 344 L CB -0.656 40.682 42.059 -1.203 0.000 0.898 344 L HN 0.212 nan 8.230 nan 0.000 0.433 345 A N -0.277 122.504 122.820 -0.065 0.000 1.930 345 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 345 A C 2.285 179.903 177.584 0.056 0.000 1.175 345 A CA 1.906 54.011 52.037 0.112 0.000 0.627 345 A CB -0.257 18.832 19.000 0.149 0.000 0.815 345 A HN 0.231 nan 8.150 nan 0.000 0.443 346 K N -1.003 119.400 120.400 0.004 0.000 2.284 346 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 346 K C 1.683 178.276 176.600 -0.011 0.000 1.048 346 K CA 1.434 57.721 56.287 0.001 0.000 0.987 346 K CB 0.153 32.648 32.500 -0.008 0.000 0.800 346 K HN 0.575 nan 8.250 nan 0.000 0.486 347 E N -1.373 118.807 120.200 -0.033 0.000 2.940 347 E HA 0.038 4.388 4.350 -0.000 0.000 0.203 347 E C 0.954 177.525 176.600 -0.050 0.000 0.995 347 E CA -0.061 56.317 56.400 -0.037 0.000 1.396 347 E CB 0.347 30.021 29.700 -0.043 0.000 1.310 347 E HN -0.100 nan 8.360 nan 0.000 0.613 348 K N 0.599 120.947 120.400 -0.086 0.000 2.305 348 K HA 0.029 4.349 4.320 -0.000 0.000 0.199 348 K C 0.080 176.620 176.600 -0.100 0.000 1.047 348 K CA 0.820 57.042 56.287 -0.108 0.000 0.976 348 K CB 0.293 32.696 32.500 -0.161 0.000 0.765 348 K HN 0.055 nan 8.250 nan 0.000 0.474 349 D N 0.002 120.367 120.400 -0.057 0.000 3.256 349 D HA 0.005 4.645 4.640 -0.000 0.000 0.332 349 D C 0.711 177.094 176.300 0.138 0.000 1.327 349 D CA 0.081 54.106 54.000 0.042 0.000 0.735 349 D CB 0.218 41.083 40.800 0.108 0.000 1.280 349 D HN 0.041 nan 8.370 nan 0.000 0.572 350 T N -1.743 112.857 114.554 0.076 0.000 2.897 350 T HA -0.195 4.155 4.350 -0.000 0.000 0.271 350 T C 1.944 176.703 174.700 0.099 0.000 1.084 350 T CA 0.568 62.721 62.100 0.088 0.000 1.123 350 T CB -0.173 68.722 68.868 0.045 0.000 0.865 350 T HN 0.243 nan 8.240 nan 0.000 0.496 351 I N 1.120 121.741 120.570 0.085 0.000 2.454 351 I HA 0.060 4.230 4.170 -0.000 0.000 0.254 351 I C 1.971 178.135 176.117 0.078 0.000 1.156 351 I CA 0.997 62.335 61.300 0.064 0.000 1.433 351 I CB -0.229 37.798 38.000 0.044 0.000 1.082 351 I HN 0.120 nan 8.210 nan 0.000 0.432 352 R N -0.236 120.350 120.500 0.144 0.000 2.694 352 R HA 0.102 4.442 4.340 -0.000 0.000 0.334 352 R C 1.753 178.193 176.300 0.233 0.000 1.143 352 R CA -0.135 56.044 56.100 0.132 0.000 1.073 352 R CB 0.045 30.389 30.300 0.073 0.000 1.366 352 R HN 0.236 nan 8.270 nan 0.000 0.577 353 K N 1.269 121.796 120.400 0.212 0.000 2.044 353 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 353 K C 1.151 177.853 176.600 0.170 0.000 1.049 353 K CA 1.493 57.907 56.287 0.211 0.000 0.927 353 K CB 0.292 32.868 32.500 0.127 0.000 0.713 353 K HN 0.089 nan 8.250 nan 0.000 0.443 354 E N -0.178 120.087 120.200 0.110 0.000 2.110 354 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 354 E C 1.816 178.471 176.600 0.091 0.000 0.988 354 E CA 1.063 57.513 56.400 0.084 0.000 0.804 354 E CB -0.391 29.337 29.700 0.046 0.000 0.745 354 E HN 0.460 nan 8.360 nan 0.000 0.458 355 Y N -0.354 119.893 120.300 -0.087 0.000 2.163 355 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 355 Y C 2.032 177.844 175.900 -0.147 0.000 1.136 355 Y CA 1.634 59.616 58.100 -0.197 0.000 1.147 355 Y CB -0.679 37.509 38.460 -0.453 0.000 0.987 355 Y HN 0.009 nan 8.280 nan 0.000 0.509 356 W N 0.441 121.752 121.300 0.020 0.000 2.402 356 W HA -0.138 4.522 4.660 -0.000 0.000 0.286 356 W C 2.323 178.787 176.519 -0.092 0.000 1.221 356 W CA 0.565 57.855 57.345 -0.092 0.000 1.257 356 W CB -0.075 29.396 29.460 0.018 0.000 1.120 356 W HN -0.147 nan 8.180 nan 0.000 0.551 357 R N -0.433 120.166 120.500 0.165 0.000 2.092 357 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 357 R C 1.886 178.213 176.300 0.045 0.000 1.119 357 R CA 1.342 57.501 56.100 0.098 0.000 0.970 357 R CB -1.660 28.695 30.300 0.091 0.000 0.864 357 R HN 0.390 nan 8.270 nan 0.000 0.440 358 Y N 1.458 121.699 120.300 -0.098 0.000 2.145 358 Y HA -0.163 4.386 4.550 -0.000 0.000 0.286 358 Y C 2.033 177.834 175.900 -0.164 0.000 1.145 358 Y CA 1.243 59.263 58.100 -0.133 0.000 1.148 358 Y CB -0.248 38.110 38.460 -0.170 0.000 0.981 358 Y HN -0.160 nan 8.280 nan 0.000 0.507 359 I N 0.637 120.978 120.570 -0.382 0.000 2.208 359 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 359 I C 2.676 178.661 176.117 -0.219 0.000 1.097 359 I CA 1.613 62.676 61.300 -0.394 0.000 1.363 359 I CB -2.021 35.829 38.000 -0.249 0.000 1.051 359 I HN 0.449 nan 8.210 nan 0.000 0.413 360 G N 0.839 109.582 108.800 -0.095 0.000 2.446 360 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.217 360 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.217 360 G C 1.884 176.726 174.900 -0.096 0.000 1.168 360 G CA 0.388 45.458 45.100 -0.050 0.000 0.771 360 G HN 0.327 nan 8.290 nan 0.000 0.551 361 R N 0.385 120.804 120.500 -0.136 0.000 2.092 361 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 361 R C 2.998 179.179 176.300 -0.199 0.000 1.119 361 R CA 1.317 57.336 56.100 -0.135 0.000 0.970 361 R CB -0.364 29.874 30.300 -0.104 0.000 0.864 361 R HN 0.315 nan 8.270 nan 0.000 0.440 362 S N 1.459 116.945 115.700 -0.357 0.000 2.356 362 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 362 S C 2.030 176.511 174.600 -0.198 0.000 1.032 362 S CA 1.069 59.052 58.200 -0.362 0.000 1.005 362 S CB -0.237 62.612 63.200 -0.584 0.000 0.867 362 S HN 0.200 nan 8.310 nan 0.000 0.449 363 L N 1.256 122.407 121.223 -0.119 0.000 2.042 363 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 363 L C 2.733 179.611 176.870 0.013 0.000 1.076 363 L CA 1.397 56.258 54.840 0.035 0.000 0.749 363 L CB -0.559 41.536 42.059 0.061 0.000 0.893 363 L HN 0.373 nan 8.230 nan 0.000 0.432 364 Q N -0.676 119.099 119.800 -0.042 0.000 2.167 364 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 364 Q C 2.406 178.359 176.000 -0.078 0.000 0.970 364 Q CA 1.639 57.417 55.803 -0.041 0.000 0.855 364 Q CB -0.058 28.655 28.738 -0.041 0.000 0.911 364 Q HN 0.609 nan 8.270 nan 0.000 0.438 365 S N 0.289 115.920 115.700 -0.115 0.000 2.453 365 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 365 S C 1.599 176.091 174.600 -0.180 0.000 1.005 365 S CA 0.659 58.785 58.200 -0.123 0.000 0.949 365 S CB 0.088 63.217 63.200 -0.118 0.000 0.774 365 S HN 0.223 nan 8.310 nan 0.000 0.510 366 K N -0.068 120.149 120.400 -0.305 0.000 2.308 366 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 366 K C 0.508 176.688 176.600 -0.701 0.000 1.049 366 K CA 0.573 56.522 56.287 -0.564 0.000 0.991 366 K CB 0.138 32.128 32.500 -0.849 0.000 0.836 366 K HN 0.537 nan 8.250 nan 0.000 0.500 367 H N -0.886 118.163 119.070 -0.035 0.000 2.665 367 H HA 0.297 4.853 4.556 -0.000 0.000 0.248 367 H C 0.628 175.937 175.328 -0.031 0.000 1.175 367 H CA -0.233 55.797 56.048 -0.030 0.000 0.952 367 H CB 0.911 30.655 29.762 -0.028 0.000 1.883 367 H HN -0.058 nan 8.280 nan 0.000 0.623 368 S N 0.466 116.182 115.700 0.027 0.000 2.357 368 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 368 S C 0.606 175.212 174.600 0.010 0.000 1.031 368 S CA 1.113 59.322 58.200 0.014 0.000 0.982 368 S CB 0.283 63.477 63.200 -0.011 0.000 0.853 368 S HN 0.621 nan 8.310 nan 0.000 0.458 369 T N 0.000 114.556 114.554 0.004 0.000 3.816 369 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 369 T CA 0.000 62.101 62.100 0.002 0.000 1.349 369 T CB 0.000 68.875 68.868 0.011 0.000 0.612 369 T HN 0.000 nan 8.240 nan 0.000 0.658