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 1tny_1_C DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 0.000 175.808 175.800 0.013 0.000 0.967 55 F CA 0.000 58.004 58.000 0.007 0.000 1.383 55 F CB 0.000 39.003 39.000 0.005 0.000 1.145 56 L N 2.191 123.567 121.223 0.256 0.000 2.433 56 L HA 0.413 4.753 4.340 0.000 0.000 0.284 56 L C 0.499 177.487 176.870 0.195 0.000 1.120 56 L CA 0.241 55.170 54.840 0.149 0.000 0.879 56 L CB -0.005 42.075 42.059 0.035 0.000 1.232 56 L HN 0.334 nan 8.230 nan 0.000 0.454 57 S N 3.467 119.259 115.700 0.154 0.000 2.576 57 S HA 0.094 4.565 4.470 0.000 0.000 0.272 57 S C 1.383 176.033 174.600 0.084 0.000 1.352 57 S CA -0.314 57.947 58.200 0.102 0.000 1.021 57 S CB 0.479 63.709 63.200 0.050 0.000 0.887 57 S HN 0.709 nan 8.310 nan 0.000 0.542 58 L N 1.981 123.131 121.223 -0.122 0.000 2.549 58 L HA -0.007 4.333 4.340 0.000 0.000 0.229 58 L C 0.558 177.164 176.870 -0.440 0.000 1.158 58 L CA 1.037 55.559 54.840 -0.530 0.000 0.842 58 L CB -0.292 41.520 42.059 -0.412 0.000 0.952 58 L HN 0.703 nan 8.230 nan 0.000 0.452 59 D N -2.953 117.346 120.400 -0.168 0.000 2.469 59 D HA 0.010 4.650 4.640 0.000 0.000 0.213 59 D C 0.718 177.013 176.300 -0.009 0.000 1.135 59 D CA -0.033 53.914 54.000 -0.088 0.000 0.834 59 D CB 0.355 41.122 40.800 -0.054 0.000 1.009 59 D HN -0.067 nan 8.370 nan 0.000 0.507 60 S N 1.355 117.078 115.700 0.039 0.000 2.552 60 S HA 0.049 4.519 4.470 0.000 0.000 0.289 60 S C -1.372 173.278 174.600 0.083 0.000 1.304 60 S CA -1.032 57.210 58.200 0.071 0.000 1.063 60 S CB 1.020 64.282 63.200 0.102 0.000 0.848 60 S HN -0.167 nan 8.310 nan 0.000 0.499 61 P HA -0.083 nan 4.420 nan 0.000 0.217 61 P C 1.108 178.441 177.300 0.054 0.000 1.148 61 P CA 1.384 64.511 63.100 0.046 0.000 0.828 61 P CB -0.154 31.562 31.700 0.028 0.000 0.783 62 T N -5.538 109.045 114.554 0.048 0.000 3.272 62 T HA 0.012 4.362 4.350 0.000 0.000 0.250 62 T C 0.257 174.966 174.700 0.014 0.000 1.082 62 T CA -0.496 61.615 62.100 0.019 0.000 0.968 62 T CB -1.297 67.567 68.868 -0.007 0.000 1.015 62 T HN -0.002 nan 8.240 nan 0.000 0.563 63 Y N 1.965 122.239 120.300 -0.044 0.000 2.526 63 Y HA 0.437 4.987 4.550 0.000 0.000 0.330 63 Y C -0.531 175.320 175.900 -0.081 0.000 1.156 63 Y CA -0.606 57.455 58.100 -0.064 0.000 1.419 63 Y CB 0.520 38.952 38.460 -0.046 0.000 1.250 63 Y HN 0.030 nan 8.280 nan 0.000 0.540 64 V N 7.627 127.037 119.914 -0.840 0.000 2.555 64 V HA 0.277 4.397 4.120 0.000 0.000 0.302 64 V C -0.074 175.511 176.094 -0.848 0.000 1.038 64 V CA -1.293 60.647 62.300 -0.600 0.000 0.887 64 V CB 1.667 33.247 31.823 -0.405 0.000 0.991 64 V HN 0.710 nan 8.190 nan 0.000 0.434 65 L N 2.956 123.945 121.223 -0.391 0.000 2.483 65 L HA 0.138 4.478 4.340 0.000 0.000 0.275 65 L C 1.051 177.695 176.870 -0.378 0.000 1.220 65 L CA 0.125 54.828 54.840 -0.229 0.000 0.833 65 L CB 0.141 42.186 42.059 -0.023 0.000 1.102 65 L HN 0.691 nan 8.230 nan 0.000 0.490 66 Y N 0.957 120.962 120.300 -0.493 0.000 2.352 66 Y HA -0.199 4.351 4.550 0.000 0.000 0.292 66 Y C 2.450 177.904 175.900 -0.744 0.000 1.136 66 Y CA 1.121 58.717 58.100 -0.839 0.000 1.227 66 Y CB -0.208 37.388 38.460 -1.440 0.000 0.991 66 Y HN 0.556 nan 8.280 nan 0.000 0.545 67 R N -0.217 120.131 120.500 -0.254 0.000 2.189 67 R HA -0.084 4.256 4.340 0.000 0.000 0.223 67 R C 0.188 176.494 176.300 0.011 0.000 1.092 67 R CA 1.767 57.889 56.100 0.037 0.000 0.989 67 R CB -0.264 30.128 30.300 0.154 0.000 0.876 67 R HN 0.181 nan 8.270 nan 0.000 0.457 68 D N 0.647 121.001 120.400 -0.076 0.000 2.424 68 D HA 0.099 4.739 4.640 0.000 0.000 0.220 68 D C -0.300 175.946 176.300 -0.090 0.000 1.150 68 D CA 0.011 53.972 54.000 -0.064 0.000 0.831 68 D CB 0.382 41.134 40.800 -0.079 0.000 0.981 68 D HN 0.208 nan 8.370 nan 0.000 0.500 69 R N 0.478 120.924 120.500 -0.089 0.000 2.294 69 R HA 0.533 4.873 4.340 0.000 0.000 0.319 69 R C 0.959 177.289 176.300 0.051 0.000 0.984 69 R CA -0.376 55.696 56.100 -0.046 0.000 0.861 69 R CB 1.740 32.011 30.300 -0.049 0.000 1.104 69 R HN -0.116 nan 8.270 nan 0.000 0.451 70 A N 3.407 126.230 122.820 0.006 0.000 1.908 70 A HA -0.234 4.086 4.320 0.000 0.000 0.218 70 A C 1.469 179.053 177.584 -0.002 0.000 1.181 70 A CA 1.596 53.636 52.037 0.004 0.000 0.627 70 A CB -0.219 18.765 19.000 -0.027 0.000 0.818 70 A HN 0.799 nan 8.150 nan 0.000 0.445 71 E N -1.552 118.626 120.200 -0.036 0.000 2.333 71 E HA -0.191 4.160 4.350 0.000 0.000 0.198 71 E C 0.782 177.195 176.600 -0.312 0.000 1.007 71 E CA 1.111 57.401 56.400 -0.184 0.000 0.845 71 E CB -0.301 29.242 29.700 -0.261 0.000 0.766 71 E HN 0.909 nan 8.360 nan 0.000 0.507 72 W N -0.417 120.887 121.300 0.007 0.000 2.991 72 W HA 0.542 5.202 4.660 0.000 0.000 0.391 72 W C 1.581 178.182 176.519 0.135 0.000 1.054 72 W CA -0.134 57.262 57.345 0.085 0.000 1.856 72 W CB 0.236 29.716 29.460 0.033 0.000 1.132 72 W HN 0.054 nan 8.180 nan 0.000 0.601 73 A N 0.931 123.877 122.820 0.211 0.000 2.015 73 A HA -0.213 4.107 4.320 0.000 0.000 0.219 73 A C 1.896 179.568 177.584 0.147 0.000 1.163 73 A CA 2.080 54.218 52.037 0.169 0.000 0.646 73 A CB -0.498 18.554 19.000 0.088 0.000 0.806 73 A HN 0.340 nan 8.150 nan 0.000 0.448 74 D N -0.537 119.929 120.400 0.110 0.000 2.312 74 D HA -0.035 4.605 4.640 0.000 0.000 0.211 74 D C 0.512 176.876 176.300 0.105 0.000 0.964 74 D CA 0.313 54.359 54.000 0.076 0.000 0.877 74 D CB -0.234 40.581 40.800 0.025 0.000 0.924 74 D HN 0.270 nan 8.370 nan 0.000 0.515 75 I N 1.910 122.599 120.570 0.200 0.000 2.353 75 I HA 0.162 4.332 4.170 0.000 0.000 0.293 75 I C 0.007 176.193 176.117 0.116 0.000 0.992 75 I CA -0.707 60.713 61.300 0.200 0.000 1.268 75 I CB 1.285 39.525 38.000 0.399 0.000 1.387 75 I HN -0.200 nan 8.210 nan 0.000 0.478 76 D N 8.420 128.817 120.400 -0.005 0.000 2.313 76 D HA 0.252 4.892 4.640 0.000 0.000 0.239 76 D C -2.048 174.105 176.300 -0.246 0.000 1.142 76 D CA -0.993 52.956 54.000 -0.085 0.000 0.847 76 D CB 1.357 42.128 40.800 -0.048 0.000 1.082 76 D HN 0.262 nan 8.370 nan 0.000 0.480 77 P HA -0.017 nan 4.420 nan 0.000 0.266 77 P C -0.350 176.776 177.300 -0.289 0.000 1.195 77 P CA -0.227 62.493 63.100 -0.633 0.000 0.768 77 P CB 0.969 32.227 31.700 -0.736 0.000 0.838 78 V N 5.855 125.627 119.914 -0.238 0.000 2.347 78 V HA 0.295 4.415 4.120 0.000 0.000 0.280 78 V C -1.672 174.373 176.094 -0.082 0.000 1.021 78 V CA -1.831 60.391 62.300 -0.131 0.000 0.847 78 V CB 1.243 32.994 31.823 -0.119 0.000 0.990 78 V HN 0.605 nan 8.190 nan 0.000 0.444 79 P HA 0.238 nan 4.420 nan 0.000 0.281 79 P C -1.084 176.219 177.300 0.005 0.000 1.249 79 P CA -0.605 62.489 63.100 -0.010 0.000 0.810 79 P CB 1.333 33.032 31.700 -0.003 0.000 1.008 80 Q N 2.452 122.268 119.800 0.027 0.000 2.243 80 Q HA 0.297 4.637 4.340 0.000 0.000 0.252 80 Q C -0.945 175.074 176.000 0.032 0.000 0.909 80 Q CA -0.471 55.351 55.803 0.032 0.000 0.922 80 Q CB 0.307 29.075 28.738 0.049 0.000 1.215 80 Q HN 0.465 nan 8.270 nan 0.000 0.427 81 N N 1.704 120.418 118.700 0.023 0.000 2.480 81 N HA 0.202 4.942 4.740 0.000 0.000 0.289 81 N C -1.421 174.100 175.510 0.017 0.000 1.073 81 N CA -0.703 52.359 53.050 0.020 0.000 0.885 81 N CB 1.575 40.070 38.487 0.013 0.000 1.421 81 N HN 0.418 nan 8.380 nan 0.000 0.503 82 D N 2.008 122.418 120.400 0.017 0.000 2.434 82 D HA 0.191 4.831 4.640 0.000 0.000 0.232 82 D C 0.949 177.253 176.300 0.008 0.000 1.166 82 D CA 0.431 54.438 54.000 0.012 0.000 0.830 82 D CB -0.170 40.636 40.800 0.010 0.000 0.960 82 D HN 0.888 nan 8.370 nan 0.000 0.497 83 G N 2.762 111.567 108.800 0.008 0.000 2.697 83 G HA2 -0.268 3.692 3.960 0.000 0.000 0.240 83 G HA3 -0.268 3.692 3.960 0.000 0.000 0.240 83 G C -1.191 173.711 174.900 0.003 0.000 1.346 83 G CA -0.252 44.851 45.100 0.005 0.000 0.887 83 G HN 0.095 nan 8.290 nan 0.000 0.569 84 P HA 0.048 nan 4.420 nan 0.000 0.216 84 P C 0.751 178.050 177.300 -0.001 0.000 1.150 84 P CA 1.758 64.858 63.100 0.001 0.000 0.837 84 P CB 0.053 31.754 31.700 0.001 0.000 0.786 85 S N 0.758 116.457 115.700 -0.002 0.000 2.252 85 S HA 0.405 4.875 4.470 0.000 0.000 0.187 85 S C -2.519 172.078 174.600 -0.006 0.000 1.587 85 S CA -0.919 57.279 58.200 -0.005 0.000 1.215 85 S CB 0.722 63.919 63.200 -0.005 0.000 1.085 85 S HN 0.060 nan 8.310 nan 0.000 0.466 86 P HA 0.197 nan 4.420 nan 0.000 0.268 86 P C -0.819 176.471 177.300 -0.016 0.000 1.204 86 P CA -0.206 62.888 63.100 -0.010 0.000 0.768 86 P CB 0.558 32.250 31.700 -0.013 0.000 0.842 87 V N 3.800 123.705 119.914 -0.015 0.000 2.513 87 V HA 0.124 4.244 4.120 0.000 0.000 0.299 87 V C 0.430 176.509 176.094 -0.025 0.000 1.035 87 V CA -0.763 61.526 62.300 -0.018 0.000 0.889 87 V CB 1.756 33.572 31.823 -0.011 0.000 0.988 87 V HN 0.454 nan 8.190 nan 0.000 0.440 88 V N 2.608 122.503 119.914 -0.032 0.000 5.359 88 V HA -0.233 3.887 4.120 0.000 0.000 0.278 88 V C 0.649 176.706 176.094 -0.061 0.000 0.622 88 V CA 1.396 63.671 62.300 -0.043 0.000 0.649 88 V CB -1.686 30.119 31.823 -0.030 0.000 0.408 88 V HN 1.102 nan 8.190 nan 0.000 0.918 89 Q N 0.750 120.507 119.800 -0.071 0.000 2.295 89 Q HA 0.521 4.861 4.340 0.000 0.000 0.259 89 Q C -0.095 175.798 176.000 -0.178 0.000 0.976 89 Q CA -0.527 55.218 55.803 -0.097 0.000 0.923 89 Q CB 0.834 29.529 28.738 -0.072 0.000 1.185 89 Q HN 0.748 nan 8.270 nan 0.000 0.410 90 I N 5.427 125.826 120.570 -0.285 0.000 2.395 90 I HA 0.143 4.313 4.170 0.000 0.000 0.289 90 I C 0.115 175.793 176.117 -0.732 0.000 1.023 90 I CA -0.946 60.046 61.300 -0.514 0.000 1.350 90 I CB 0.722 38.319 38.000 -0.672 0.000 1.409 90 I HN 0.614 nan 8.210 nan 0.000 0.507 91 I N 4.715 124.950 120.570 -0.560 0.000 2.441 91 I HA 0.314 4.484 4.170 0.000 0.000 0.287 91 I C -0.957 174.816 176.117 -0.574 0.000 1.049 91 I CA 0.036 61.077 61.300 -0.432 0.000 1.381 91 I CB -0.086 37.784 38.000 -0.217 0.000 1.409 91 I HN 0.279 nan 8.210 nan 0.000 0.523 92 Y N 3.377 123.580 120.300 -0.161 0.000 2.429 92 Y HA 0.568 5.118 4.550 0.000 0.000 0.342 92 Y C 0.895 176.772 175.900 -0.039 0.000 1.004 92 Y CA -0.950 57.032 58.100 -0.196 0.000 1.075 92 Y CB 2.036 40.377 38.460 -0.198 0.000 1.214 92 Y HN 0.830 nan 8.280 nan 0.000 0.455 93 S N 0.271 116.096 115.700 0.208 0.000 2.608 93 S HA 0.030 4.500 4.470 0.000 0.000 0.261 93 S C 1.055 175.779 174.600 0.207 0.000 1.314 93 S CA -0.404 57.902 58.200 0.177 0.000 0.992 93 S CB 1.229 64.535 63.200 0.176 0.000 0.935 93 S HN 0.856 nan 8.310 nan 0.000 0.564 94 E N 1.071 121.363 120.200 0.153 0.000 2.058 94 E HA -0.167 4.183 4.350 0.000 0.000 0.194 94 E C 1.886 178.591 176.600 0.176 0.000 0.997 94 E CA 1.787 58.275 56.400 0.147 0.000 0.801 94 E CB -0.204 29.565 29.700 0.115 0.000 0.746 94 E HN 0.700 nan 8.360 nan 0.000 0.450 95 K N -0.551 119.954 120.400 0.176 0.000 2.009 95 K HA -0.186 4.134 4.320 0.000 0.000 0.210 95 K C 2.181 178.884 176.600 0.172 0.000 1.049 95 K CA 1.557 57.948 56.287 0.174 0.000 0.929 95 K CB -0.506 32.048 32.500 0.090 0.000 0.714 95 K HN 0.163 nan 8.250 nan 0.000 0.440 96 F N 1.815 121.804 119.950 0.066 0.000 2.043 96 F HA -0.287 4.240 4.527 0.000 0.000 0.297 96 F C 2.775 178.588 175.800 0.022 0.000 1.121 96 F CA 1.603 59.630 58.000 0.045 0.000 1.199 96 F CB -0.076 38.961 39.000 0.062 0.000 0.968 96 F HN -0.047 nan 8.300 nan 0.000 0.478 97 R N 0.204 120.914 120.500 0.349 0.000 2.127 97 R HA -0.228 4.112 4.340 0.000 0.000 0.238 97 R C 1.923 178.322 176.300 0.165 0.000 1.134 97 R CA 2.056 58.285 56.100 0.214 0.000 0.975 97 R CB -0.643 29.772 30.300 0.191 0.000 0.865 97 R HN 0.450 nan 8.270 nan 0.000 0.447 98 D N -0.651 119.846 120.400 0.161 0.000 2.084 98 D HA -0.142 4.498 4.640 0.000 0.000 0.194 98 D C 1.841 178.183 176.300 0.070 0.000 0.990 98 D CA 1.600 55.697 54.000 0.162 0.000 0.826 98 D CB 0.074 40.977 40.800 0.173 0.000 0.971 98 D HN 0.043 nan 8.370 nan 0.000 0.453 99 V N -0.228 119.645 119.914 -0.068 0.000 2.287 99 V HA -0.272 3.848 4.120 0.000 0.000 0.248 99 V C 2.076 177.908 176.094 -0.437 0.000 1.053 99 V CA 1.781 63.839 62.300 -0.404 0.000 1.027 99 V CB -0.813 30.737 31.823 -0.455 0.000 0.646 99 V HN 0.337 nan 8.190 nan 0.000 0.447 100 Y N 0.167 120.350 120.300 -0.196 0.000 2.373 100 Y HA -0.126 4.424 4.550 0.000 0.000 0.293 100 Y C 2.433 178.316 175.900 -0.029 0.000 1.129 100 Y CA 1.299 59.337 58.100 -0.103 0.000 1.226 100 Y CB -0.245 38.135 38.460 -0.133 0.000 1.000 100 Y HN 0.323 nan 8.280 nan 0.000 0.549 101 D N -1.258 119.182 120.400 0.067 0.000 2.178 101 D HA -0.183 4.457 4.640 0.000 0.000 0.202 101 D C 1.561 177.757 176.300 -0.173 0.000 0.974 101 D CA 1.403 55.389 54.000 -0.024 0.000 0.841 101 D CB -0.263 40.525 40.800 -0.020 0.000 0.953 101 D HN 0.368 nan 8.370 nan 0.000 0.478 102 Y N -0.516 119.653 120.300 -0.217 0.000 2.365 102 Y HA -0.039 4.511 4.550 0.000 0.000 0.293 102 Y C 2.009 177.737 175.900 -0.286 0.000 1.119 102 Y CA 0.183 58.102 58.100 -0.302 0.000 1.203 102 Y CB -0.317 37.772 38.460 -0.618 0.000 1.026 102 Y HN -0.098 nan 8.280 nan 0.000 0.549 103 F N 1.099 120.856 119.950 -0.322 0.000 2.134 103 F HA -0.185 4.342 4.527 0.000 0.000 0.299 103 F C 2.185 177.848 175.800 -0.228 0.000 1.097 103 F CA 1.522 59.324 58.000 -0.330 0.000 1.264 103 F CB -0.315 38.388 39.000 -0.496 0.000 1.001 103 F HN -0.168 nan 8.300 nan 0.000 0.479 104 R N 0.284 120.652 120.500 -0.220 0.000 2.091 104 R HA -0.158 4.182 4.340 0.000 0.000 0.238 104 R C 2.463 178.581 176.300 -0.304 0.000 1.136 104 R CA 1.291 57.233 56.100 -0.264 0.000 0.959 104 R CB -0.994 29.253 30.300 -0.088 0.000 0.856 104 R HN 0.416 nan 8.270 nan 0.000 0.437 105 A N 0.824 123.497 122.820 -0.245 0.000 1.845 105 A HA -0.129 4.191 4.320 0.000 0.000 0.215 105 A C 2.411 179.895 177.584 -0.166 0.000 1.195 105 A CA 1.557 53.482 52.037 -0.185 0.000 0.616 105 A CB -0.728 18.163 19.000 -0.182 0.000 0.832 105 A HN 0.114 nan 8.150 nan 0.000 0.443 106 V N 0.208 120.031 119.914 -0.153 0.000 2.332 106 V HA -0.233 3.887 4.120 0.000 0.000 0.248 106 V C 2.505 178.387 176.094 -0.353 0.000 1.055 106 V CA 1.804 64.043 62.300 -0.101 0.000 1.038 106 V CB -0.726 31.133 31.823 0.060 0.000 0.651 106 V HN 0.583 nan 8.190 nan 0.000 0.450 107 L N 0.107 120.876 121.223 -0.756 0.000 2.017 107 L HA -0.242 4.098 4.340 0.000 0.000 0.208 107 L C 2.563 179.146 176.870 -0.478 0.000 1.073 107 L CA 2.478 56.721 54.840 -0.994 0.000 0.745 107 L CB -0.877 40.432 42.059 -1.249 0.000 0.894 107 L HN 0.509 nan 8.230 nan 0.000 0.432 108 Q N -0.094 119.507 119.800 -0.333 0.000 2.234 108 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 108 Q C 1.601 177.535 176.000 -0.111 0.000 0.980 108 Q CA 1.417 57.112 55.803 -0.180 0.000 0.869 108 Q CB 0.094 28.747 28.738 -0.143 0.000 0.912 108 Q HN 0.485 nan 8.270 nan 0.000 0.436 109 R N 0.135 120.574 120.500 -0.101 0.000 2.393 109 R HA 0.043 4.383 4.340 0.000 0.000 0.244 109 R C -0.154 176.150 176.300 0.006 0.000 0.920 109 R CA 0.409 56.489 56.100 -0.034 0.000 1.076 109 R CB 0.284 30.576 30.300 -0.015 0.000 1.119 109 R HN 0.167 nan 8.270 nan 0.000 0.524 110 D N 2.899 123.297 120.400 -0.004 0.000 2.701 110 D HA -0.210 4.430 4.640 0.000 0.000 0.235 110 D C -0.420 175.994 176.300 0.191 0.000 1.155 110 D CA 0.835 54.911 54.000 0.127 0.000 0.649 110 D CB -0.786 40.081 40.800 0.111 0.000 1.050 110 D HN 0.448 nan 8.370 nan 0.000 0.425 111 E N 0.647 120.963 120.200 0.194 0.000 2.159 111 E HA -0.009 4.341 4.350 0.000 0.000 0.272 111 E C 0.240 176.973 176.600 0.222 0.000 1.138 111 E CA -0.386 56.119 56.400 0.174 0.000 0.915 111 E CB 0.389 30.173 29.700 0.139 0.000 1.028 111 E HN 0.066 nan 8.360 nan 0.000 0.423 112 R N 3.225 123.789 120.500 0.106 0.000 4.779 112 R HA 0.084 4.424 4.340 0.000 0.000 0.217 112 R C 0.021 176.325 176.300 0.006 0.000 1.934 112 R CA -0.069 56.041 56.100 0.018 0.000 1.623 112 R CB -0.773 29.515 30.300 -0.021 0.000 1.364 112 R HN 0.423 nan 8.270 nan 0.000 0.799 113 S N -1.178 114.553 115.700 0.052 0.000 2.730 113 S HA 0.287 4.757 4.470 0.000 0.000 0.284 113 S C 0.942 175.577 174.600 0.059 0.000 1.153 113 S CA -0.812 57.405 58.200 0.028 0.000 0.995 113 S CB 2.073 65.276 63.200 0.004 0.000 1.058 113 S HN 0.136 nan 8.310 nan 0.000 0.552 114 E N 0.740 120.963 120.200 0.039 0.000 2.216 114 E HA -0.069 4.281 4.350 0.000 0.000 0.192 114 E C 2.224 178.937 176.600 0.188 0.000 0.988 114 E CA 0.654 57.110 56.400 0.093 0.000 0.834 114 E CB -0.142 29.585 29.700 0.045 0.000 0.772 114 E HN 0.808 nan 8.360 nan 0.000 0.479 115 R N 0.153 120.722 120.500 0.114 0.000 2.115 115 R HA 0.122 4.462 4.340 0.000 0.000 0.226 115 R C 2.181 178.769 176.300 0.479 0.000 1.100 115 R CA 1.156 57.374 56.100 0.198 0.000 0.980 115 R CB -0.379 29.768 30.300 -0.256 0.000 0.875 115 R HN -0.020 nan 8.270 nan 0.000 0.445 116 A N 1.368 124.422 122.820 0.390 0.000 1.873 116 A HA -0.125 4.195 4.320 0.000 0.000 0.215 116 A C 1.991 179.800 177.584 0.375 0.000 1.186 116 A CA 1.027 53.360 52.037 0.493 0.000 0.616 116 A CB -0.710 18.560 19.000 0.449 0.000 0.823 116 A HN 0.435 nan 8.150 nan 0.000 0.442 117 F N 0.936 120.960 119.950 0.123 0.000 2.126 117 F HA -0.180 4.347 4.527 0.000 0.000 0.299 117 F C 2.107 177.925 175.800 0.029 0.000 1.096 117 F CA 2.182 60.196 58.000 0.023 0.000 1.255 117 F CB -0.162 38.818 39.000 -0.033 0.000 0.997 117 F HN 0.137 nan 8.300 nan 0.000 0.479 118 K N -0.321 120.142 120.400 0.105 0.000 2.148 118 K HA -0.148 4.172 4.320 0.000 0.000 0.204 118 K C 1.940 178.547 176.600 0.013 0.000 1.050 118 K CA 1.282 57.576 56.287 0.011 0.000 0.942 118 K CB -0.500 32.131 32.500 0.218 0.000 0.724 118 K HN 0.276 nan 8.250 nan 0.000 0.446 119 L N 1.577 122.884 121.223 0.140 0.000 2.083 119 L HA -0.163 4.177 4.340 0.000 0.000 0.209 119 L C 2.302 179.065 176.870 -0.180 0.000 1.083 119 L CA 2.112 56.950 54.840 -0.004 0.000 0.752 119 L CB -1.000 41.048 42.059 -0.020 0.000 0.899 119 L HN 0.283 nan 8.230 nan 0.000 0.433 120 T N -3.100 111.358 114.554 -0.160 0.000 2.833 120 T HA -0.254 4.096 4.350 0.000 0.000 0.269 120 T C 2.108 176.540 174.700 -0.447 0.000 1.054 120 T CA 1.315 63.230 62.100 -0.308 0.000 1.135 120 T CB -0.578 68.141 68.868 -0.249 0.000 0.869 120 T HN 0.417 nan 8.240 nan 0.000 0.466 121 R N 1.013 121.254 120.500 -0.432 0.000 2.105 121 R HA -0.125 4.215 4.340 0.000 0.000 0.239 121 R C 1.810 177.958 176.300 -0.253 0.000 1.135 121 R CA 1.903 57.778 56.100 -0.375 0.000 0.967 121 R CB -0.323 29.750 30.300 -0.378 0.000 0.861 121 R HN 0.416 nan 8.270 nan 0.000 0.442 122 D N -0.122 120.138 120.400 -0.232 0.000 2.149 122 D HA -0.059 4.581 4.640 0.000 0.000 0.201 122 D C 1.685 177.764 176.300 -0.369 0.000 0.972 122 D CA 1.280 55.153 54.000 -0.212 0.000 0.835 122 D CB -0.185 40.562 40.800 -0.089 0.000 0.966 122 D HN 0.309 nan 8.370 nan 0.000 0.476 123 A N 0.818 123.311 122.820 -0.545 0.000 1.902 123 A HA -0.128 4.192 4.320 0.000 0.000 0.217 123 A C 2.331 179.649 177.584 -0.444 0.000 1.181 123 A CA 0.866 52.439 52.037 -0.773 0.000 0.623 123 A CB -0.682 17.620 19.000 -1.162 0.000 0.818 123 A HN 0.192 nan 8.150 nan 0.000 0.443 124 I N -0.800 119.502 120.570 -0.446 0.000 2.394 124 I HA -0.205 3.965 4.170 0.000 0.000 0.251 124 I C 2.519 178.535 176.117 -0.168 0.000 1.136 124 I CA 1.541 62.622 61.300 -0.366 0.000 1.425 124 I CB -0.245 37.427 38.000 -0.546 0.000 1.079 124 I HN 0.523 nan 8.210 nan 0.000 0.425 125 E N 1.262 121.365 120.200 -0.162 0.000 2.150 125 E HA -0.178 4.172 4.350 0.000 0.000 0.193 125 E C 2.318 178.863 176.600 -0.091 0.000 0.985 125 E CA 0.848 57.192 56.400 -0.094 0.000 0.814 125 E CB 0.135 29.778 29.700 -0.095 0.000 0.752 125 E HN 0.484 nan 8.360 nan 0.000 0.466 126 L N 0.055 121.173 121.223 -0.175 0.000 2.179 126 L HA -0.021 4.319 4.340 0.000 0.000 0.208 126 L C 0.790 177.676 176.870 0.026 0.000 1.096 126 L CA 0.524 55.239 54.840 -0.210 0.000 0.779 126 L CB 0.075 41.697 42.059 -0.729 0.000 0.922 126 L HN 0.091 nan 8.230 nan 0.000 0.443 127 N N -0.779 117.935 118.700 0.024 0.000 2.932 127 N HA 0.186 4.926 4.740 0.000 0.000 0.242 127 N C 0.000 175.564 175.510 0.090 0.000 1.351 127 N CA 0.164 53.280 53.050 0.109 0.000 0.785 127 N CB 1.045 39.618 38.487 0.143 0.000 1.501 127 N HN 0.014 nan 8.380 nan 0.000 0.584 128 A N 1.823 124.727 122.820 0.141 0.000 2.239 128 A HA 0.294 4.615 4.320 0.000 0.000 0.209 128 A C 1.626 179.465 177.584 0.425 0.000 1.171 128 A CA 1.175 53.398 52.037 0.309 0.000 0.768 128 A CB -0.247 18.929 19.000 0.294 0.000 0.790 128 A HN 0.673 nan 8.150 nan 0.000 0.478 129 A N -0.419 122.558 122.820 0.263 0.000 2.308 129 A HA 0.119 4.439 4.320 0.000 0.000 0.217 129 A C 0.952 178.695 177.584 0.264 0.000 1.216 129 A CA -0.175 52.019 52.037 0.261 0.000 0.864 129 A CB -0.259 18.857 19.000 0.192 0.000 0.902 129 A HN 0.385 nan 8.150 nan 0.000 0.499 130 N N 1.051 119.867 118.700 0.193 0.000 2.421 130 N HA 0.064 4.804 4.740 0.000 0.000 0.260 130 N C 0.774 176.385 175.510 0.169 0.000 1.173 130 N CA -0.192 52.888 53.050 0.050 0.000 0.960 130 N CB 0.162 38.614 38.487 -0.059 0.000 1.273 130 N HN 0.522 nan 8.380 nan 0.000 0.497 131 Y N 2.109 122.581 120.300 0.286 0.000 2.256 131 Y HA -0.089 4.461 4.550 0.000 0.000 0.288 131 Y C 1.812 177.933 175.900 0.368 0.000 1.155 131 Y CA 0.995 59.303 58.100 0.347 0.000 1.203 131 Y CB -0.926 37.663 38.460 0.215 0.000 0.980 131 Y HN 0.224 nan 8.280 nan 0.000 0.530 132 T N 0.608 115.100 114.554 -0.103 0.000 2.746 132 T HA -0.149 4.202 4.350 0.000 0.000 0.267 132 T C 2.073 176.985 174.700 0.352 0.000 1.039 132 T CA 1.706 63.918 62.100 0.187 0.000 1.142 132 T CB -0.670 68.221 68.868 0.037 0.000 0.866 132 T HN 0.287 nan 8.240 nan 0.000 0.444 133 V N -0.082 119.917 119.914 0.141 0.000 2.287 133 V HA -0.202 3.918 4.120 0.000 0.000 0.248 133 V C 2.083 178.214 176.094 0.062 0.000 1.053 133 V CA 1.570 63.852 62.300 -0.031 0.000 1.027 133 V CB -0.719 30.781 31.823 -0.538 0.000 0.646 133 V HN 0.614 nan 8.190 nan 0.000 0.447 134 W N -0.599 120.789 121.300 0.147 0.000 2.363 134 W HA -0.178 4.482 4.660 0.000 0.000 0.296 134 W C 2.649 179.338 176.519 0.282 0.000 1.212 134 W CA 1.671 59.090 57.345 0.124 0.000 1.260 134 W CB -0.524 28.994 29.460 0.096 0.000 1.131 134 W HN 0.398 nan 8.180 nan 0.000 0.530 135 H N -1.056 118.321 119.070 0.513 0.000 2.321 135 H HA -0.242 4.314 4.556 0.000 0.000 0.300 135 H C 1.954 177.550 175.328 0.446 0.000 1.087 135 H CA 2.061 58.387 56.048 0.463 0.000 1.319 135 H CB -0.949 29.073 29.762 0.433 0.000 1.379 135 H HN 0.091 nan 8.280 nan 0.000 0.501 136 F N 1.443 121.458 119.950 0.109 0.000 2.134 136 F HA -0.109 4.418 4.527 0.000 0.000 0.299 136 F C 2.790 178.657 175.800 0.112 0.000 1.097 136 F CA 1.820 59.842 58.000 0.037 0.000 1.264 136 F CB -0.451 38.662 39.000 0.189 0.000 1.001 136 F HN 0.127 nan 8.300 nan 0.000 0.479 137 R N 0.203 120.809 120.500 0.176 0.000 2.096 137 R HA -0.147 4.193 4.340 0.000 0.000 0.235 137 R C 2.420 178.864 176.300 0.239 0.000 1.127 137 R CA 1.429 57.603 56.100 0.124 0.000 0.968 137 R CB -0.204 30.130 30.300 0.056 0.000 0.861 137 R HN 0.261 nan 8.270 nan 0.000 0.440 138 R N -0.309 120.380 120.500 0.315 0.000 2.092 138 R HA -0.053 4.287 4.340 0.000 0.000 0.231 138 R C 2.264 178.733 176.300 0.282 0.000 1.119 138 R CA 1.247 57.608 56.100 0.435 0.000 0.970 138 R CB -0.142 30.444 30.300 0.476 0.000 0.864 138 R HN 0.101 nan 8.270 nan 0.000 0.440 139 V N 1.698 121.630 119.914 0.031 0.000 2.295 139 V HA -0.254 3.866 4.120 0.000 0.000 0.246 139 V C 2.330 178.352 176.094 -0.120 0.000 1.049 139 V CA 1.712 63.968 62.300 -0.074 0.000 1.024 139 V CB -0.415 31.293 31.823 -0.193 0.000 0.648 139 V HN 0.291 nan 8.190 nan 0.000 0.447 140 L N -0.867 120.226 121.223 -0.216 0.000 2.046 140 L HA -0.183 4.157 4.340 0.000 0.000 0.208 140 L C 2.450 179.241 176.870 -0.132 0.000 1.077 140 L CA 1.412 56.137 54.840 -0.192 0.000 0.747 140 L CB -0.619 41.358 42.059 -0.137 0.000 0.896 140 L HN 0.298 nan 8.230 nan 0.000 0.432 141 L N -0.043 121.188 121.223 0.014 0.000 2.043 141 L HA -0.314 4.026 4.340 0.000 0.000 0.212 141 L C 3.362 180.173 176.870 -0.098 0.000 1.075 141 L CA 1.923 56.763 54.840 -0.000 0.000 0.752 141 L CB -0.841 41.404 42.059 0.309 0.000 0.891 141 L HN 0.325 nan 8.230 nan 0.000 0.432 142 R N -0.456 119.979 120.500 -0.108 0.000 2.052 142 R HA -0.080 4.260 4.340 0.000 0.000 0.226 142 R C 2.265 178.465 176.300 -0.167 0.000 1.145 142 R CA 1.550 57.521 56.100 -0.214 0.000 0.952 142 R CB -1.576 28.580 30.300 -0.240 0.000 0.847 142 R HN 0.285 nan 8.270 nan 0.000 0.431 143 S N 1.203 116.821 115.700 -0.136 0.000 2.372 143 S HA -0.088 4.382 4.470 0.000 0.000 0.227 143 S C 1.860 176.379 174.600 -0.135 0.000 1.044 143 S CA 1.728 59.856 58.200 -0.120 0.000 1.050 143 S CB -0.283 62.852 63.200 -0.109 0.000 0.901 143 S HN 0.468 nan 8.310 nan 0.000 0.447 144 L N 1.057 122.174 121.223 -0.177 0.000 2.612 144 L HA 0.168 4.508 4.340 0.000 0.000 0.230 144 L C 0.151 176.903 176.870 -0.197 0.000 1.140 144 L CA 0.050 54.771 54.840 -0.198 0.000 0.896 144 L CB -0.622 41.265 42.059 -0.286 0.000 1.065 144 L HN 0.300 nan 8.230 nan 0.000 0.447 145 Q N 1.073 120.766 119.800 -0.178 0.000 2.431 145 Q HA -0.175 4.165 4.340 0.000 0.000 0.344 145 Q C -0.298 175.606 176.000 -0.160 0.000 1.384 145 Q CA 0.627 56.335 55.803 -0.157 0.000 0.984 145 Q CB -0.919 27.744 28.738 -0.125 0.000 1.204 145 Q HN 0.380 nan 8.270 nan 0.000 0.392 146 K N 1.056 121.336 120.400 -0.199 0.000 2.168 146 K HA 0.109 4.429 4.320 0.000 0.000 0.258 146 K C 0.149 176.693 176.600 -0.092 0.000 1.010 146 K CA -0.503 55.661 56.287 -0.204 0.000 0.929 146 K CB 0.456 32.745 32.500 -0.352 0.000 0.998 146 K HN 0.129 nan 8.250 nan 0.000 0.479 147 D N 2.298 122.659 120.400 -0.065 0.000 2.349 147 D HA -0.010 4.630 4.640 0.000 0.000 0.266 147 D C 1.018 177.335 176.300 0.028 0.000 1.293 147 D CA 0.147 54.136 54.000 -0.018 0.000 0.926 147 D CB 0.254 41.044 40.800 -0.017 0.000 1.090 147 D HN 0.353 nan 8.370 nan 0.000 0.502 148 L N 2.848 124.103 121.223 0.053 0.000 2.191 148 L HA -0.172 4.168 4.340 0.000 0.000 0.212 148 L C 2.080 178.994 176.870 0.074 0.000 1.103 148 L CA 0.712 55.614 54.840 0.105 0.000 0.769 148 L CB -0.197 41.952 42.059 0.151 0.000 0.908 148 L HN 0.430 nan 8.230 nan 0.000 0.438 149 Q N 0.012 119.838 119.800 0.043 0.000 2.224 149 Q HA -0.183 4.157 4.340 0.000 0.000 0.203 149 Q C 2.233 178.250 176.000 0.028 0.000 0.970 149 Q CA 1.506 57.323 55.803 0.023 0.000 0.865 149 Q CB -0.019 28.725 28.738 0.010 0.000 0.922 149 Q HN 0.306 nan 8.270 nan 0.000 0.445 150 E N -0.337 119.888 120.200 0.041 0.000 2.072 150 E HA -0.172 4.178 4.350 0.000 0.000 0.190 150 E C 1.728 178.389 176.600 0.102 0.000 0.982 150 E CA 1.221 57.653 56.400 0.052 0.000 0.803 150 E CB -0.168 29.555 29.700 0.038 0.000 0.755 150 E HN 0.548 nan 8.360 nan 0.000 0.453 151 E N -0.214 120.068 120.200 0.138 0.000 2.153 151 E HA -0.144 4.206 4.350 0.000 0.000 0.194 151 E C 2.015 178.723 176.600 0.180 0.000 0.988 151 E CA 1.508 58.048 56.400 0.233 0.000 0.811 151 E CB -0.277 29.582 29.700 0.264 0.000 0.746 151 E HN 0.298 nan 8.360 nan 0.000 0.466 152 M N 0.588 120.225 119.600 0.060 0.000 2.159 152 M HA -0.125 4.355 4.480 0.000 0.000 0.263 152 M C 1.604 177.862 176.300 -0.071 0.000 1.063 152 M CA 1.211 56.482 55.300 -0.048 0.000 1.110 152 M CB -1.006 31.549 32.600 -0.075 0.000 1.374 152 M HN 0.173 nan 8.290 nan 0.000 0.411 153 N N -0.426 118.273 118.700 -0.001 0.000 2.142 153 N HA -0.177 4.563 4.740 0.000 0.000 0.186 153 N C 1.701 177.234 175.510 0.037 0.000 1.023 153 N CA 1.074 54.122 53.050 -0.004 0.000 0.852 153 N CB -0.646 37.857 38.487 0.027 0.000 0.998 153 N HN 0.365 nan 8.380 nan 0.000 0.424 154 Y N 1.700 121.989 120.300 -0.019 0.000 2.070 154 Y HA -0.161 4.389 4.550 0.000 0.000 0.280 154 Y C 2.327 178.226 175.900 -0.002 0.000 1.148 154 Y CA 1.169 59.274 58.100 0.007 0.000 1.125 154 Y CB -0.750 37.744 38.460 0.056 0.000 0.975 154 Y HN -0.078 nan 8.280 nan 0.000 0.492 155 I N 0.411 120.913 120.570 -0.113 0.000 2.361 155 I HA -0.279 3.891 4.170 0.000 0.000 0.251 155 I C 2.244 178.137 176.117 -0.373 0.000 1.133 155 I CA 1.239 62.371 61.300 -0.279 0.000 1.413 155 I CB -0.630 37.288 38.000 -0.136 0.000 1.073 155 I HN 0.387 nan 8.210 nan 0.000 0.424 156 I N 0.037 120.398 120.570 -0.348 0.000 2.286 156 I HA -0.300 3.870 4.170 0.000 0.000 0.248 156 I C 2.513 178.544 176.117 -0.143 0.000 1.115 156 I CA 1.300 62.371 61.300 -0.383 0.000 1.392 156 I CB -0.643 37.153 38.000 -0.340 0.000 1.065 156 I HN 0.277 nan 8.210 nan 0.000 0.418 157 A N 1.172 123.906 122.820 -0.143 0.000 1.872 157 A HA -0.137 4.183 4.320 0.000 0.000 0.214 157 A C 2.237 179.733 177.584 -0.148 0.000 1.187 157 A CA 1.068 53.045 52.037 -0.099 0.000 0.614 157 A CB -0.509 18.448 19.000 -0.071 0.000 0.826 157 A HN 0.251 nan 8.150 nan 0.000 0.442 158 I N 0.263 120.673 120.570 -0.266 0.000 2.163 158 I HA -0.267 3.903 4.170 0.000 0.000 0.243 158 I C 2.441 178.426 176.117 -0.219 0.000 1.085 158 I CA 1.585 62.729 61.300 -0.259 0.000 1.347 158 I CB -1.147 36.643 38.000 -0.351 0.000 1.044 158 I HN 0.314 nan 8.210 nan 0.000 0.408 159 I N 0.528 120.925 120.570 -0.287 0.000 2.361 159 I HA -0.274 3.896 4.170 0.000 0.000 0.251 159 I C 2.387 178.395 176.117 -0.182 0.000 1.133 159 I CA 1.223 62.319 61.300 -0.341 0.000 1.413 159 I CB -0.349 37.339 38.000 -0.520 0.000 1.073 159 I HN 0.276 nan 8.210 nan 0.000 0.424 160 E N 0.694 120.840 120.200 -0.090 0.000 2.153 160 E HA -0.229 4.121 4.350 0.000 0.000 0.194 160 E C 2.363 178.931 176.600 -0.053 0.000 0.988 160 E CA 1.523 57.889 56.400 -0.057 0.000 0.811 160 E CB -0.048 29.641 29.700 -0.018 0.000 0.746 160 E HN 0.622 nan 8.360 nan 0.000 0.466 161 E N 0.807 120.971 120.200 -0.060 0.000 2.170 161 E HA -0.066 4.284 4.350 0.000 0.000 0.191 161 E C 0.848 177.427 176.600 -0.034 0.000 0.981 161 E CA 0.732 57.108 56.400 -0.039 0.000 0.830 161 E CB -0.132 29.545 29.700 -0.038 0.000 0.775 161 E HN 0.259 nan 8.360 nan 0.000 0.470 162 Q N -0.265 119.499 119.800 -0.059 0.000 3.230 162 Q HA 0.171 4.511 4.340 0.000 0.000 0.303 162 Q C -2.211 173.749 176.000 -0.066 0.000 0.884 162 Q CA -1.435 54.341 55.803 -0.045 0.000 0.859 162 Q CB 1.957 30.674 28.738 -0.036 0.000 1.432 162 Q HN 0.294 nan 8.270 nan 0.000 0.403 163 P HA -0.122 nan 4.420 nan 0.000 0.234 163 P C 0.284 177.696 177.300 0.185 0.000 1.167 163 P CA 0.811 63.973 63.100 0.102 0.000 0.763 163 P CB 0.408 32.171 31.700 0.106 0.000 0.835 164 K N -0.341 120.067 120.400 0.014 0.000 2.455 164 K HA 0.146 4.466 4.320 0.000 0.000 0.206 164 K C 0.443 176.868 176.600 -0.291 0.000 1.027 164 K CA -0.324 55.900 56.287 -0.106 0.000 1.113 164 K CB 0.026 32.560 32.500 0.056 0.000 0.850 164 K HN 0.110 nan 8.250 nan 0.000 0.503 165 N N 0.582 119.146 118.700 -0.226 0.000 2.434 165 N HA 0.056 4.796 4.740 0.000 0.000 0.272 165 N C 0.514 175.930 175.510 -0.156 0.000 1.040 165 N CA 0.010 52.988 53.050 -0.119 0.000 0.956 165 N CB 0.619 39.078 38.487 -0.046 0.000 1.108 165 N HN -0.065 nan 8.380 nan 0.000 0.481 166 Y N 2.522 122.822 120.300 -0.000 0.000 2.200 166 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 166 Y C 2.103 178.043 175.900 0.066 0.000 1.137 166 Y CA 1.362 59.521 58.100 0.097 0.000 1.163 166 Y CB 0.128 38.669 38.460 0.135 0.000 0.988 166 Y HN 0.571 nan 8.280 nan 0.000 0.518 167 Q N -0.229 119.662 119.800 0.152 0.000 2.135 167 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 167 Q C 2.526 178.272 176.000 -0.422 0.000 0.981 167 Q CA 2.015 57.787 55.803 -0.051 0.000 0.856 167 Q CB -0.971 27.750 28.738 -0.029 0.000 0.902 167 Q HN 0.556 nan 8.270 nan 0.000 0.425 168 V N -3.399 116.217 119.914 -0.498 0.000 2.427 168 V HA -0.160 3.960 4.120 0.000 0.000 0.248 168 V C 1.608 177.397 176.094 -0.509 0.000 1.051 168 V CA 1.400 63.261 62.300 -0.732 0.000 1.048 168 V CB -1.014 30.438 31.823 -0.619 0.000 0.666 168 V HN 0.345 nan 8.190 nan 0.000 0.456 169 W N 0.248 121.382 121.300 -0.277 0.000 2.436 169 W HA 0.029 4.689 4.660 0.000 0.000 0.284 169 W C 2.673 179.098 176.519 -0.156 0.000 1.225 169 W CA 1.441 58.655 57.345 -0.219 0.000 1.271 169 W CB -0.505 28.879 29.460 -0.127 0.000 1.114 169 W HN 0.447 nan 8.180 nan 0.000 0.559 170 H N -1.357 117.736 119.070 0.038 0.000 2.353 170 H HA -0.225 4.331 4.556 0.000 0.000 0.300 170 H C 2.101 177.357 175.328 -0.121 0.000 1.090 170 H CA 2.498 58.530 56.048 -0.026 0.000 1.327 170 H CB -0.610 29.156 29.762 0.006 0.000 1.383 170 H HN 0.153 nan 8.280 nan 0.000 0.508 171 H N 0.394 119.204 119.070 -0.432 0.000 2.319 171 H HA -0.083 4.473 4.556 0.000 0.000 0.299 171 H C 2.626 177.686 175.328 -0.446 0.000 1.092 171 H CA 2.142 57.892 56.048 -0.495 0.000 1.302 171 H CB -0.145 29.251 29.762 -0.609 0.000 1.373 171 H HN 0.250 nan 8.280 nan 0.000 0.497 172 R N 0.280 120.554 120.500 -0.377 0.000 2.105 172 R HA -0.153 4.187 4.340 0.000 0.000 0.239 172 R C 2.544 178.690 176.300 -0.258 0.000 1.135 172 R CA 1.660 57.538 56.100 -0.370 0.000 0.967 172 R CB -0.187 29.852 30.300 -0.434 0.000 0.861 172 R HN 0.329 nan 8.270 nan 0.000 0.442 173 R N 0.018 120.384 120.500 -0.224 0.000 2.081 173 R HA -0.090 4.250 4.340 0.000 0.000 0.235 173 R C 2.083 178.113 176.300 -0.449 0.000 1.131 173 R CA 1.497 57.405 56.100 -0.320 0.000 0.960 173 R CB -0.117 29.869 30.300 -0.522 0.000 0.856 173 R HN 0.108 nan 8.270 nan 0.000 0.436 174 V N 1.387 120.938 119.914 -0.605 0.000 2.343 174 V HA -0.252 3.868 4.120 0.000 0.000 0.247 174 V C 2.365 177.947 176.094 -0.854 0.000 1.051 174 V CA 1.659 63.508 62.300 -0.751 0.000 1.036 174 V CB -0.394 30.862 31.823 -0.944 0.000 0.654 174 V HN 0.343 nan 8.190 nan 0.000 0.451 175 L N -0.439 120.349 121.223 -0.725 0.000 2.017 175 L HA -0.165 4.175 4.340 0.000 0.000 0.208 175 L C 2.496 179.310 176.870 -0.093 0.000 1.073 175 L CA 1.307 55.885 54.840 -0.436 0.000 0.745 175 L CB -0.724 41.129 42.059 -0.344 0.000 0.894 175 L HN 0.199 nan 8.230 nan 0.000 0.432 176 V N -0.237 119.664 119.914 -0.020 0.000 2.490 176 V HA -0.281 3.839 4.120 0.000 0.000 0.250 176 V C 2.355 178.653 176.094 0.341 0.000 1.061 176 V CA 1.738 64.141 62.300 0.171 0.000 1.064 176 V CB -0.467 31.551 31.823 0.324 0.000 0.670 176 V HN 0.441 nan 8.190 nan 0.000 0.461 177 E N -1.036 119.364 120.200 0.333 0.000 2.072 177 E HA -0.209 4.141 4.350 0.000 0.000 0.191 177 E C 2.118 178.963 176.600 0.407 0.000 0.985 177 E CA 1.530 58.178 56.400 0.414 0.000 0.801 177 E CB -0.146 29.721 29.700 0.278 0.000 0.750 177 E HN 0.646 nan 8.360 nan 0.000 0.452 178 W N 0.690 122.065 121.300 0.126 0.000 2.335 178 W HA -0.122 4.538 4.660 0.000 0.000 0.311 178 W C 1.968 178.535 176.519 0.080 0.000 1.213 178 W CA 0.786 58.178 57.345 0.079 0.000 1.274 178 W CB -0.977 28.503 29.460 0.035 0.000 1.148 178 W HN 0.128 nan 8.180 nan 0.000 0.498 179 L N 0.383 121.800 121.223 0.323 0.000 2.395 179 L HA -0.071 4.269 4.340 0.000 0.000 0.218 179 L C 1.217 178.192 176.870 0.176 0.000 1.130 179 L CA 0.783 55.737 54.840 0.191 0.000 0.826 179 L CB -0.689 41.442 42.059 0.121 0.000 0.941 179 L HN -0.109 nan 8.230 nan 0.000 0.451 180 K N 0.520 121.077 120.400 0.262 0.000 3.016 180 K HA -0.229 4.091 4.320 0.000 0.000 0.262 180 K C -0.236 176.476 176.600 0.187 0.000 1.043 180 K CA 0.853 57.351 56.287 0.353 0.000 0.761 180 K CB -1.757 30.901 32.500 0.263 0.000 1.230 180 K HN 0.362 nan 8.250 nan 0.000 0.485 181 D N 0.345 120.742 120.400 -0.004 0.000 2.454 181 D HA 0.240 4.880 4.640 0.000 0.000 0.247 181 D C -1.654 174.431 176.300 -0.359 0.000 1.129 181 D CA -1.983 51.927 54.000 -0.150 0.000 0.877 181 D CB 1.236 42.002 40.800 -0.057 0.000 1.082 181 D HN -0.065 nan 8.370 nan 0.000 0.537 182 P HA 0.044 nan 4.420 nan 0.000 0.267 182 P C 0.968 178.075 177.300 -0.322 0.000 1.289 182 P CA 0.013 62.723 63.100 -0.650 0.000 0.866 182 P CB 0.331 31.311 31.700 -1.200 0.000 1.309 183 S N 0.577 116.142 115.700 -0.225 0.000 2.407 183 S HA -0.258 4.212 4.470 0.000 0.000 0.235 183 S C 1.940 176.482 174.600 -0.097 0.000 1.036 183 S CA 1.317 59.436 58.200 -0.135 0.000 1.013 183 S CB -1.079 62.064 63.200 -0.094 0.000 0.820 183 S HN 0.262 nan 8.310 nan 0.000 0.476 184 Q N 0.046 119.792 119.800 -0.089 0.000 2.339 184 Q HA 0.066 4.406 4.340 0.000 0.000 0.205 184 Q C 2.053 178.059 176.000 0.010 0.000 0.925 184 Q CA 0.528 56.304 55.803 -0.045 0.000 0.898 184 Q CB -0.011 28.688 28.738 -0.066 0.000 1.013 184 Q HN 0.478 nan 8.270 nan 0.000 0.504 185 E N 1.422 121.623 120.200 0.002 0.000 2.035 185 E HA -0.232 4.118 4.350 0.000 0.000 0.204 185 E C 2.046 178.708 176.600 0.104 0.000 1.025 185 E CA 1.222 57.690 56.400 0.114 0.000 0.835 185 E CB -0.573 29.162 29.700 0.059 0.000 0.764 185 E HN 0.354 nan 8.360 nan 0.000 0.457 186 L N 0.556 121.760 121.223 -0.033 0.000 2.043 186 L HA -0.220 4.120 4.340 0.000 0.000 0.212 186 L C 2.676 179.466 176.870 -0.134 0.000 1.075 186 L CA 1.640 56.406 54.840 -0.123 0.000 0.752 186 L CB -0.450 41.499 42.059 -0.183 0.000 0.891 186 L HN 0.235 nan 8.230 nan 0.000 0.432 187 E N -0.057 120.108 120.200 -0.058 0.000 2.072 187 E HA -0.238 4.112 4.350 0.000 0.000 0.190 187 E C 2.153 178.757 176.600 0.008 0.000 0.982 187 E CA 0.904 57.279 56.400 -0.042 0.000 0.803 187 E CB -0.072 29.622 29.700 -0.010 0.000 0.755 187 E HN 0.356 nan 8.360 nan 0.000 0.453 188 F N 1.563 121.474 119.950 -0.066 0.000 2.095 188 F HA -0.181 4.346 4.527 0.000 0.000 0.298 188 F C 1.890 177.670 175.800 -0.033 0.000 1.104 188 F CA 1.569 59.537 58.000 -0.052 0.000 1.232 188 F CB -0.314 38.655 39.000 -0.053 0.000 0.987 188 F HN -0.005 nan 8.300 nan 0.000 0.475 189 I N 0.504 120.984 120.570 -0.150 0.000 2.226 189 I HA -0.312 3.858 4.170 0.000 0.000 0.245 189 I C 2.711 178.646 176.117 -0.302 0.000 1.100 189 I CA 1.240 62.389 61.300 -0.251 0.000 1.374 189 I CB -1.030 36.927 38.000 -0.072 0.000 1.057 189 I HN 0.277 nan 8.210 nan 0.000 0.413 190 A N 0.434 123.111 122.820 -0.238 0.000 1.978 190 A HA -0.241 4.079 4.320 0.000 0.000 0.220 190 A C 1.962 179.476 177.584 -0.117 0.000 1.170 190 A CA 2.034 53.984 52.037 -0.145 0.000 0.636 190 A CB -0.533 18.394 19.000 -0.122 0.000 0.810 190 A HN 0.381 nan 8.150 nan 0.000 0.448 191 D N -0.001 120.296 120.400 -0.172 0.000 2.097 191 D HA -0.099 4.541 4.640 0.000 0.000 0.197 191 D C 1.948 178.131 176.300 -0.195 0.000 0.984 191 D CA 0.964 54.873 54.000 -0.153 0.000 0.826 191 D CB -0.252 40.462 40.800 -0.143 0.000 0.973 191 D HN 0.321 nan 8.370 nan 0.000 0.460 192 I N 1.226 121.594 120.570 -0.337 0.000 2.226 192 I HA -0.194 3.976 4.170 0.000 0.000 0.245 192 I C 2.480 178.504 176.117 -0.154 0.000 1.100 192 I CA 0.732 61.872 61.300 -0.266 0.000 1.374 192 I CB -0.959 36.852 38.000 -0.315 0.000 1.057 192 I HN 0.051 nan 8.210 nan 0.000 0.413 193 L N 0.362 121.471 121.223 -0.190 0.000 2.450 193 L HA -0.180 4.160 4.340 0.000 0.000 0.224 193 L C 2.120 178.960 176.870 -0.050 0.000 1.149 193 L CA 0.693 55.442 54.840 -0.151 0.000 0.816 193 L CB -0.608 41.310 42.059 -0.235 0.000 0.932 193 L HN 0.388 nan 8.230 nan 0.000 0.449 194 N N -0.257 118.412 118.700 -0.051 0.000 2.416 194 N HA -0.116 4.624 4.740 0.000 0.000 0.177 194 N C 1.540 177.044 175.510 -0.009 0.000 1.036 194 N CA 0.714 53.754 53.050 -0.017 0.000 0.901 194 N CB 0.285 38.760 38.487 -0.020 0.000 0.976 194 N HN 0.514 nan 8.380 nan 0.000 0.444 195 Q N -0.518 119.271 119.800 -0.019 0.000 2.398 195 Q HA 0.028 4.368 4.340 0.000 0.000 0.204 195 Q C -0.560 175.450 176.000 0.017 0.000 0.932 195 Q CA 0.548 56.349 55.803 -0.003 0.000 0.916 195 Q CB 0.598 29.329 28.738 -0.011 0.000 1.024 195 Q HN 0.075 nan 8.270 nan 0.000 0.504 196 D N -1.227 119.185 120.400 0.020 0.000 2.312 196 D HA 0.180 4.820 4.640 0.000 0.000 0.229 196 D C -0.425 175.918 176.300 0.071 0.000 1.337 196 D CA -0.122 53.909 54.000 0.051 0.000 0.964 196 D CB 0.615 41.452 40.800 0.061 0.000 1.456 196 D HN 0.007 nan 8.370 nan 0.000 0.547 197 A N 3.295 126.177 122.820 0.103 0.000 2.225 197 A HA -0.080 4.240 4.320 0.000 0.000 0.215 197 A C 1.389 179.199 177.584 0.377 0.000 1.164 197 A CA 0.971 53.120 52.037 0.186 0.000 0.710 197 A CB 0.016 19.114 19.000 0.164 0.000 0.780 197 A HN 0.438 nan 8.150 nan 0.000 0.473 198 K N -0.232 120.336 120.400 0.281 0.000 2.413 198 K HA 0.079 4.399 4.320 0.000 0.000 0.204 198 K C 0.111 176.893 176.600 0.303 0.000 1.041 198 K CA -0.411 56.069 56.287 0.323 0.000 1.082 198 K CB 0.254 32.861 32.500 0.178 0.000 0.871 198 K HN 0.314 nan 8.250 nan 0.000 0.535 199 N N 1.529 120.356 118.700 0.212 0.000 2.394 199 N HA -0.140 4.600 4.740 0.000 0.000 0.277 199 N C 0.505 176.092 175.510 0.130 0.000 1.346 199 N CA 0.507 53.635 53.050 0.130 0.000 0.910 199 N CB 0.208 38.720 38.487 0.042 0.000 1.201 199 N HN 0.191 nan 8.380 nan 0.000 0.488 200 Y N 4.796 125.077 120.300 -0.033 0.000 2.165 200 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 200 Y C 2.106 177.828 175.900 -0.297 0.000 1.155 200 Y CA 1.758 59.785 58.100 -0.121 0.000 1.164 200 Y CB 0.014 38.327 38.460 -0.244 0.000 0.978 200 Y HN 0.712 nan 8.280 nan 0.000 0.513 201 H N -1.249 117.661 119.070 -0.268 0.000 2.352 201 H HA -0.155 4.401 4.556 0.000 0.000 0.299 201 H C 2.344 176.971 175.328 -1.168 0.000 1.097 201 H CA 1.269 56.836 56.048 -0.802 0.000 1.311 201 H CB -0.697 28.293 29.762 -1.287 0.000 1.377 201 H HN 0.486 nan 8.280 nan 0.000 0.504 202 A N 0.936 123.232 122.820 -0.872 0.000 1.877 202 A HA -0.178 4.142 4.320 0.000 0.000 0.216 202 A C 2.297 179.573 177.584 -0.513 0.000 1.186 202 A CA 1.385 52.947 52.037 -0.793 0.000 0.620 202 A CB -1.212 17.491 19.000 -0.496 0.000 0.822 202 A HN 0.444 nan 8.150 nan 0.000 0.443 203 W N -0.398 120.717 121.300 -0.310 0.000 2.363 203 W HA -0.115 4.545 4.660 0.000 0.000 0.296 203 W C 2.660 178.990 176.519 -0.316 0.000 1.212 203 W CA 1.346 58.521 57.345 -0.284 0.000 1.260 203 W CB -0.157 29.092 29.460 -0.352 0.000 1.131 203 W HN 0.445 nan 8.180 nan 0.000 0.530 204 Q N -0.580 119.120 119.800 -0.167 0.000 2.046 204 Q HA -0.281 4.059 4.340 0.000 0.000 0.200 204 Q C 2.071 178.081 176.000 0.016 0.000 0.975 204 Q CA 1.942 57.674 55.803 -0.119 0.000 0.836 204 Q CB -0.325 28.354 28.738 -0.098 0.000 0.896 204 Q HN 0.376 nan 8.270 nan 0.000 0.428 205 H N 0.036 119.041 119.070 -0.109 0.000 2.353 205 H HA -0.060 4.496 4.556 0.000 0.000 0.300 205 H C 2.061 177.504 175.328 0.191 0.000 1.090 205 H CA 1.899 58.014 56.048 0.112 0.000 1.327 205 H CB 0.129 29.984 29.762 0.155 0.000 1.383 205 H HN 0.058 nan 8.280 nan 0.000 0.508 206 R N 0.029 120.572 120.500 0.071 0.000 2.081 206 R HA -0.138 4.202 4.340 0.000 0.000 0.235 206 R C 2.235 178.525 176.300 -0.017 0.000 1.131 206 R CA 1.839 57.940 56.100 0.002 0.000 0.960 206 R CB 0.025 30.284 30.300 -0.069 0.000 0.856 206 R HN 0.535 nan 8.270 nan 0.000 0.436 207 Q N -1.104 118.661 119.800 -0.058 0.000 2.119 207 Q HA -0.214 4.126 4.340 0.000 0.000 0.201 207 Q C 1.715 177.746 176.000 0.052 0.000 0.972 207 Q CA 1.511 57.209 55.803 -0.174 0.000 0.847 207 Q CB -0.221 28.170 28.738 -0.578 0.000 0.903 207 Q HN 0.463 nan 8.270 nan 0.000 0.433 208 W N 1.138 122.392 121.300 -0.077 0.000 2.354 208 W HA -0.208 4.452 4.660 0.000 0.000 0.315 208 W C 1.865 178.372 176.519 -0.021 0.000 1.206 208 W CA 1.356 58.683 57.345 -0.030 0.000 1.290 208 W CB -0.488 28.937 29.460 -0.059 0.000 1.152 208 W HN -0.192 nan 8.180 nan 0.000 0.489 209 V N 1.634 121.379 119.914 -0.283 0.000 2.255 209 V HA -0.365 3.755 4.120 0.000 0.000 0.247 209 V C 2.350 178.245 176.094 -0.332 0.000 1.051 209 V CA 2.434 64.459 62.300 -0.458 0.000 1.018 209 V CB -1.090 30.590 31.823 -0.239 0.000 0.641 209 V HN 0.252 nan 8.190 nan 0.000 0.445 210 I N -0.445 119.945 120.570 -0.301 0.000 2.208 210 I HA -0.345 3.825 4.170 0.000 0.000 0.245 210 I C 2.632 178.327 176.117 -0.704 0.000 1.097 210 I CA 2.035 63.028 61.300 -0.511 0.000 1.363 210 I CB -0.302 37.394 38.000 -0.506 0.000 1.051 210 I HN 0.390 nan 8.210 nan 0.000 0.413 211 Q N 0.833 120.397 119.800 -0.393 0.000 2.049 211 Q HA -0.248 4.092 4.340 0.000 0.000 0.198 211 Q C 2.071 177.950 176.000 -0.203 0.000 0.971 211 Q CA 1.547 57.268 55.803 -0.137 0.000 0.833 211 Q CB -0.007 28.821 28.738 0.150 0.000 0.896 211 Q HN 0.243 nan 8.270 nan 0.000 0.434 212 E N -0.572 119.359 120.200 -0.448 0.000 2.153 212 E HA -0.136 4.214 4.350 0.000 0.000 0.194 212 E C 0.257 176.373 176.600 -0.806 0.000 0.988 212 E CA 1.188 57.177 56.400 -0.686 0.000 0.811 212 E CB 0.003 28.976 29.700 -1.212 0.000 0.746 212 E HN 0.449 nan 8.360 nan 0.000 0.466 213 F N -0.202 119.525 119.950 -0.373 0.000 2.698 213 F HA 0.378 4.905 4.527 0.000 0.000 0.304 213 F C 0.337 176.016 175.800 -0.202 0.000 1.108 213 F CA -0.322 57.527 58.000 -0.251 0.000 1.263 213 F CB 0.109 38.951 39.000 -0.264 0.000 1.013 213 F HN -0.183 nan 8.300 nan 0.000 0.532 214 R N 2.006 122.444 120.500 -0.103 0.000 3.092 214 R HA -0.202 4.138 4.340 0.000 0.000 0.245 214 R C -1.227 174.983 176.300 -0.150 0.000 0.881 214 R CA 0.230 56.304 56.100 -0.043 0.000 0.614 214 R CB -1.453 28.942 30.300 0.157 0.000 1.128 214 R HN 0.474 nan 8.270 nan 0.000 0.483 215 L N 1.757 122.715 121.223 -0.442 0.000 2.956 215 L HA 0.199 4.539 4.340 0.000 0.000 0.232 215 L C 0.737 177.408 176.870 -0.332 0.000 1.291 215 L CA -0.571 54.100 54.840 -0.282 0.000 1.122 215 L CB -0.000 41.919 42.059 -0.233 0.000 1.461 215 L HN 0.380 nan 8.230 nan 0.000 0.470 216 W N -0.506 120.776 121.300 -0.030 0.000 2.576 216 W HA -0.026 4.634 4.660 0.000 0.000 0.270 216 W C 1.890 178.388 176.519 -0.035 0.000 1.255 216 W CA -0.096 57.221 57.345 -0.045 0.000 1.314 216 W CB -0.095 29.310 29.460 -0.092 0.000 1.101 216 W HN 0.321 nan 8.180 nan 0.000 0.595 217 D N 0.543 121.044 120.400 0.167 0.000 2.248 217 D HA -0.272 4.368 4.640 0.000 0.000 0.191 217 D C 0.865 177.203 176.300 0.062 0.000 1.013 217 D CA 1.867 55.920 54.000 0.089 0.000 0.883 217 D CB -0.728 40.102 40.800 0.051 0.000 0.915 217 D HN 0.473 nan 8.370 nan 0.000 0.448 218 N N -0.797 117.934 118.700 0.052 0.000 2.171 218 N HA -0.010 4.730 4.740 0.000 0.000 0.212 218 N C 1.189 176.752 175.510 0.089 0.000 1.184 218 N CA -0.169 52.911 53.050 0.051 0.000 0.888 218 N CB 0.778 39.279 38.487 0.024 0.000 1.038 218 N HN -0.065 nan 8.380 nan 0.000 0.517 219 E N 1.401 121.669 120.200 0.112 0.000 2.072 219 E HA -0.099 4.251 4.350 0.000 0.000 0.191 219 E C 1.693 178.408 176.600 0.191 0.000 0.985 219 E CA 0.779 57.290 56.400 0.185 0.000 0.801 219 E CB -0.062 29.766 29.700 0.213 0.000 0.750 219 E HN 0.197 nan 8.360 nan 0.000 0.452 220 L N 0.905 122.195 121.223 0.113 0.000 2.127 220 L HA -0.173 4.167 4.340 0.000 0.000 0.211 220 L C 2.270 179.139 176.870 -0.001 0.000 1.089 220 L CA 1.926 56.783 54.840 0.029 0.000 0.757 220 L CB -0.527 41.516 42.059 -0.027 0.000 0.899 220 L HN 0.270 nan 8.230 nan 0.000 0.434 221 Q N -2.098 117.726 119.800 0.041 0.000 2.083 221 Q HA -0.252 4.089 4.340 0.000 0.000 0.198 221 Q C 2.241 178.283 176.000 0.070 0.000 0.969 221 Q CA 1.494 57.316 55.803 0.031 0.000 0.838 221 Q CB -0.335 28.430 28.738 0.044 0.000 0.900 221 Q HN 0.616 nan 8.270 nan 0.000 0.436 222 Y N 0.647 120.949 120.300 0.004 0.000 2.165 222 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 222 Y C 1.964 177.880 175.900 0.025 0.000 1.155 222 Y CA 1.421 59.534 58.100 0.022 0.000 1.164 222 Y CB -0.408 38.078 38.460 0.044 0.000 0.978 222 Y HN -0.066 nan 8.280 nan 0.000 0.513 223 V N 0.558 120.463 119.914 -0.015 0.000 2.261 223 V HA -0.313 3.807 4.120 0.000 0.000 0.246 223 V C 2.186 178.152 176.094 -0.214 0.000 1.047 223 V CA 2.290 64.504 62.300 -0.143 0.000 1.015 223 V CB -0.679 31.091 31.823 -0.089 0.000 0.642 223 V HN 0.385 nan 8.190 nan 0.000 0.446 224 D N -0.637 119.668 120.400 -0.159 0.000 2.158 224 D HA -0.234 4.406 4.640 0.000 0.000 0.197 224 D C 2.182 178.421 176.300 -0.102 0.000 0.995 224 D CA 1.678 55.606 54.000 -0.121 0.000 0.846 224 D CB -0.184 40.561 40.800 -0.091 0.000 0.941 224 D HN 0.570 nan 8.370 nan 0.000 0.456 225 Q N 0.347 120.076 119.800 -0.118 0.000 2.046 225 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 225 Q C 2.460 178.366 176.000 -0.156 0.000 0.975 225 Q CA 0.774 56.511 55.803 -0.111 0.000 0.836 225 Q CB -0.135 28.549 28.738 -0.090 0.000 0.896 225 Q HN 0.300 nan 8.270 nan 0.000 0.428 226 L N 0.535 121.598 121.223 -0.266 0.000 2.141 226 L HA -0.148 4.192 4.340 0.000 0.000 0.209 226 L C 2.486 179.259 176.870 -0.162 0.000 1.094 226 L CA 0.550 55.252 54.840 -0.230 0.000 0.763 226 L CB -0.256 41.621 42.059 -0.303 0.000 0.908 226 L HN 0.314 nan 8.230 nan 0.000 0.437 227 L N -0.381 120.720 121.223 -0.204 0.000 2.191 227 L HA -0.212 4.128 4.340 0.000 0.000 0.212 227 L C 2.479 179.289 176.870 -0.101 0.000 1.103 227 L CA 1.215 55.931 54.840 -0.208 0.000 0.769 227 L CB -0.263 41.595 42.059 -0.335 0.000 0.908 227 L HN 0.245 nan 8.230 nan 0.000 0.438 228 K N -0.274 120.080 120.400 -0.078 0.000 2.167 228 K HA -0.112 4.208 4.320 0.000 0.000 0.203 228 K C 1.873 178.457 176.600 -0.026 0.000 1.052 228 K CA 0.882 57.146 56.287 -0.039 0.000 0.956 228 K CB 0.082 32.565 32.500 -0.029 0.000 0.735 228 K HN 0.371 nan 8.250 nan 0.000 0.451 229 E N 0.501 120.679 120.200 -0.036 0.000 2.150 229 E HA -0.138 4.212 4.350 0.000 0.000 0.193 229 E C 0.004 176.605 176.600 0.002 0.000 0.985 229 E CA 0.825 57.215 56.400 -0.016 0.000 0.814 229 E CB 0.134 29.819 29.700 -0.024 0.000 0.752 229 E HN 0.125 nan 8.360 nan 0.000 0.466 230 D N -0.484 119.916 120.400 0.000 0.000 2.362 230 D HA -0.026 4.614 4.640 0.000 0.000 0.232 230 D C -0.083 176.245 176.300 0.047 0.000 1.329 230 D CA -0.180 53.839 54.000 0.031 0.000 0.944 230 D CB 0.987 41.812 40.800 0.042 0.000 1.471 230 D HN -0.134 nan 8.370 nan 0.000 0.533 231 V N 4.338 124.295 119.914 0.072 0.000 3.186 231 V HA -0.031 4.089 4.120 0.000 0.000 0.270 231 V C 1.648 177.919 176.094 0.295 0.000 1.149 231 V CA 1.546 63.941 62.300 0.158 0.000 1.160 231 V CB -0.373 31.539 31.823 0.147 0.000 0.758 231 V HN 0.458 nan 8.190 nan 0.000 0.516 232 R N 0.166 120.774 120.500 0.181 0.000 2.317 232 R HA 0.120 4.460 4.340 0.000 0.000 0.208 232 R C 0.777 177.169 176.300 0.154 0.000 0.914 232 R CA -0.156 56.038 56.100 0.157 0.000 1.060 232 R CB -0.120 30.244 30.300 0.106 0.000 1.015 232 R HN 0.386 nan 8.270 nan 0.000 0.498 233 N N 1.839 120.630 118.700 0.152 0.000 2.400 233 N HA -0.078 4.662 4.740 0.000 0.000 0.267 233 N C 0.473 176.063 175.510 0.133 0.000 1.208 233 N CA 0.276 53.387 53.050 0.101 0.000 0.951 233 N CB 0.524 39.043 38.487 0.054 0.000 1.227 233 N HN 0.051 nan 8.380 nan 0.000 0.488 234 N N 1.965 120.721 118.700 0.093 0.000 2.205 234 N HA -0.124 4.616 4.740 0.000 0.000 0.186 234 N C 1.120 176.601 175.510 -0.049 0.000 1.015 234 N CA 1.391 54.485 53.050 0.074 0.000 0.862 234 N CB 0.231 38.724 38.487 0.010 0.000 0.986 234 N HN 0.379 nan 8.380 nan 0.000 0.429 235 S N -0.968 114.602 115.700 -0.216 0.000 2.368 235 S HA -0.078 4.392 4.470 0.000 0.000 0.225 235 S C 1.971 176.061 174.600 -0.851 0.000 1.030 235 S CA 1.061 58.881 58.200 -0.634 0.000 0.999 235 S CB -0.258 62.403 63.200 -0.898 0.000 0.844 235 S HN 0.193 nan 8.310 nan 0.000 0.459 236 V N -0.126 119.447 119.914 -0.568 0.000 2.427 236 V HA -0.136 3.984 4.120 0.000 0.000 0.248 236 V C 1.860 177.726 176.094 -0.381 0.000 1.051 236 V CA 1.290 63.286 62.300 -0.506 0.000 1.048 236 V CB -0.804 30.823 31.823 -0.326 0.000 0.666 236 V HN 0.567 nan 8.190 nan 0.000 0.456 237 W N 0.556 121.709 121.300 -0.244 0.000 2.374 237 W HA -0.152 4.508 4.660 0.000 0.000 0.288 237 W C 2.506 178.954 176.519 -0.119 0.000 1.218 237 W CA 1.684 58.900 57.345 -0.216 0.000 1.245 237 W CB -0.501 28.856 29.460 -0.172 0.000 1.126 237 W HN 0.307 nan 8.180 nan 0.000 0.545 238 N N 0.164 118.897 118.700 0.055 0.000 2.142 238 N HA -0.232 4.508 4.740 0.000 0.000 0.186 238 N C 1.726 177.294 175.510 0.097 0.000 1.023 238 N CA 1.676 54.762 53.050 0.061 0.000 0.852 238 N CB -0.364 38.066 38.487 -0.096 0.000 0.998 238 N HN 0.024 nan 8.380 nan 0.000 0.424 239 Q N 0.706 120.448 119.800 -0.097 0.000 2.124 239 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 239 Q C 2.101 178.250 176.000 0.247 0.000 0.977 239 Q CA 1.381 57.228 55.803 0.074 0.000 0.850 239 Q CB -0.214 28.490 28.738 -0.056 0.000 0.901 239 Q HN 0.318 nan 8.270 nan 0.000 0.429 240 R N -0.963 119.589 120.500 0.087 0.000 2.083 240 R HA -0.207 4.133 4.340 0.000 0.000 0.237 240 R C 2.346 178.819 176.300 0.288 0.000 1.137 240 R CA 1.687 57.829 56.100 0.070 0.000 0.951 240 R CB -0.522 29.657 30.300 -0.202 0.000 0.851 240 R HN 0.518 nan 8.270 nan 0.000 0.434 241 H N -0.299 119.004 119.070 0.388 0.000 2.421 241 H HA -0.178 4.378 4.556 0.000 0.000 0.298 241 H C 1.825 177.401 175.328 0.414 0.000 1.087 241 H CA 1.796 58.176 56.048 0.553 0.000 1.330 241 H CB -0.203 29.875 29.762 0.527 0.000 1.388 241 H HN 0.229 nan 8.280 nan 0.000 0.526 242 F N 1.155 121.304 119.950 0.332 0.000 2.075 242 F HA -0.198 4.329 4.527 0.000 0.000 0.297 242 F C 2.400 178.345 175.800 0.241 0.000 1.113 242 F CA 1.574 59.746 58.000 0.287 0.000 1.218 242 F CB -0.908 38.256 39.000 0.273 0.000 0.984 242 F HN -0.050 nan 8.300 nan 0.000 0.472 243 V N 1.272 121.273 119.914 0.145 0.000 2.233 243 V HA -0.344 3.776 4.120 0.000 0.000 0.247 243 V C 2.545 178.515 176.094 -0.206 0.000 1.050 243 V CA 2.413 64.730 62.300 0.028 0.000 1.010 243 V CB -0.764 31.160 31.823 0.168 0.000 0.637 243 V HN 0.414 nan 8.190 nan 0.000 0.444 244 I N 1.114 121.584 120.570 -0.167 0.000 2.127 244 I HA -0.261 3.909 4.170 0.000 0.000 0.241 244 I C 2.649 178.491 176.117 -0.459 0.000 1.075 244 I CA 2.065 63.148 61.300 -0.362 0.000 1.334 244 I CB -0.599 37.114 38.000 -0.478 0.000 1.040 244 I HN 0.506 nan 8.210 nan 0.000 0.405 245 S N 0.279 115.774 115.700 -0.341 0.000 2.469 245 S HA -0.102 4.368 4.470 0.000 0.000 0.238 245 S C 1.523 175.937 174.600 -0.311 0.000 0.998 245 S CA 0.948 59.001 58.200 -0.245 0.000 0.957 245 S CB -0.401 62.715 63.200 -0.141 0.000 0.764 245 S HN 0.444 nan 8.310 nan 0.000 0.514 246 N N 1.077 119.471 118.700 -0.510 0.000 2.280 246 N HA 0.110 4.850 4.740 0.000 0.000 0.192 246 N C 1.183 176.129 175.510 -0.941 0.000 1.109 246 N CA 1.116 53.694 53.050 -0.786 0.000 0.855 246 N CB 0.743 38.445 38.487 -1.308 0.000 0.974 246 N HN 0.820 nan 8.380 nan 0.000 0.482 247 T N -2.805 111.337 114.554 -0.686 0.000 3.330 247 T HA -0.010 4.340 4.350 0.000 0.000 0.185 247 T C 1.935 176.415 174.700 -0.366 0.000 0.874 247 T CA 0.895 62.662 62.100 -0.556 0.000 1.268 247 T CB -0.707 67.891 68.868 -0.449 0.000 1.866 247 T HN 0.008 nan 8.240 nan 0.000 0.395 248 T N -0.371 113.991 114.554 -0.320 0.000 2.904 248 T HA 0.414 4.764 4.350 0.000 0.000 0.267 248 T C 1.490 176.036 174.700 -0.258 0.000 1.059 248 T CA 0.948 62.894 62.100 -0.257 0.000 1.137 248 T CB -1.321 67.401 68.868 -0.243 0.000 0.879 248 T HN 1.699 nan 8.240 nan 0.000 0.467 249 G N 0.321 108.919 108.800 -0.336 0.000 2.796 249 G HA2 -0.164 3.796 3.960 0.000 0.000 0.571 249 G HA3 -0.164 3.796 3.960 0.000 0.000 0.571 249 G C -0.210 174.486 174.900 -0.339 0.000 1.370 249 G CA -0.121 44.825 45.100 -0.258 0.000 0.856 249 G HN 0.353 nan 8.290 nan 0.000 0.538 250 Y N 0.526 120.771 120.300 -0.092 0.000 2.467 250 Y HA 0.233 4.783 4.550 0.000 0.000 0.250 250 Y C 2.813 178.693 175.900 -0.033 0.000 1.155 250 Y CA 1.014 59.075 58.100 -0.065 0.000 1.249 250 Y CB 0.567 38.988 38.460 -0.066 0.000 1.146 250 Y HN 0.722 nan 8.280 nan 0.000 0.524 251 S N -1.036 114.715 115.700 0.084 0.000 2.442 251 S HA -0.152 4.318 4.470 0.000 0.000 0.236 251 S C 0.744 175.364 174.600 0.033 0.000 1.007 251 S CA 0.746 58.981 58.200 0.059 0.000 0.965 251 S CB -0.311 62.907 63.200 0.031 0.000 0.773 251 S HN 0.338 nan 8.310 nan 0.000 0.504 252 D N 1.837 122.237 120.400 0.000 0.000 2.359 252 D HA 0.161 4.801 4.640 0.000 0.000 0.250 252 D C 1.031 177.338 176.300 0.012 0.000 1.264 252 D CA -0.226 53.767 54.000 -0.011 0.000 0.911 252 D CB 0.402 41.172 40.800 -0.050 0.000 1.056 252 D HN 0.192 nan 8.370 nan 0.000 0.499 253 R N 2.871 123.389 120.500 0.031 0.000 2.185 253 R HA -0.213 4.127 4.340 0.000 0.000 0.247 253 R C 1.867 178.188 176.300 0.035 0.000 1.159 253 R CA 1.546 57.676 56.100 0.050 0.000 0.988 253 R CB -0.122 30.211 30.300 0.055 0.000 0.871 253 R HN 0.509 nan 8.270 nan 0.000 0.458 254 A N 0.444 123.271 122.820 0.013 0.000 1.898 254 A HA -0.085 4.235 4.320 0.000 0.000 0.216 254 A C 2.323 179.906 177.584 -0.002 0.000 1.181 254 A CA 1.247 53.286 52.037 0.004 0.000 0.620 254 A CB -0.292 18.701 19.000 -0.010 0.000 0.819 254 A HN 0.115 nan 8.150 nan 0.000 0.442 255 V N -0.285 119.616 119.914 -0.021 0.000 2.323 255 V HA -0.192 3.928 4.120 0.000 0.000 0.244 255 V C 2.455 178.561 176.094 0.019 0.000 1.041 255 V CA 1.743 64.016 62.300 -0.045 0.000 1.025 255 V CB -0.865 30.880 31.823 -0.130 0.000 0.656 255 V HN 0.547 nan 8.190 nan 0.000 0.451 256 L N 0.572 121.833 121.223 0.064 0.000 2.012 256 L HA -0.220 4.121 4.340 0.000 0.000 0.210 256 L C 2.490 179.404 176.870 0.073 0.000 1.073 256 L CA 2.420 57.334 54.840 0.123 0.000 0.748 256 L CB -0.751 41.371 42.059 0.104 0.000 0.891 256 L HN 0.492 nan 8.230 nan 0.000 0.431 257 E N -0.667 119.563 120.200 0.049 0.000 2.077 257 E HA -0.295 4.055 4.350 0.000 0.000 0.193 257 E C 2.443 179.073 176.600 0.051 0.000 0.989 257 E CA 1.155 57.577 56.400 0.037 0.000 0.800 257 E CB -0.223 29.498 29.700 0.035 0.000 0.746 257 E HN 0.488 nan 8.360 nan 0.000 0.452 258 R N 0.263 120.793 120.500 0.051 0.000 2.091 258 R HA -0.161 4.179 4.340 0.000 0.000 0.238 258 R C 2.046 178.420 176.300 0.124 0.000 1.136 258 R CA 1.612 57.748 56.100 0.060 0.000 0.959 258 R CB -0.015 30.295 30.300 0.017 0.000 0.856 258 R HN 0.148 nan 8.270 nan 0.000 0.437 259 E N 0.130 120.422 120.200 0.152 0.000 2.046 259 E HA -0.111 4.239 4.350 0.000 0.000 0.190 259 E C 2.108 178.890 176.600 0.303 0.000 0.982 259 E CA 1.040 57.616 56.400 0.293 0.000 0.800 259 E CB -0.263 29.671 29.700 0.389 0.000 0.756 259 E HN 0.182 nan 8.360 nan 0.000 0.449 260 V N 1.381 121.383 119.914 0.147 0.000 2.407 260 V HA -0.258 3.862 4.120 0.000 0.000 0.248 260 V C 2.522 178.643 176.094 0.046 0.000 1.055 260 V CA 1.812 64.143 62.300 0.051 0.000 1.049 260 V CB -0.412 31.379 31.823 -0.053 0.000 0.662 260 V HN 0.191 nan 8.190 nan 0.000 0.455 261 Q N -0.683 119.159 119.800 0.071 0.000 2.079 261 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 261 Q C 2.052 178.105 176.000 0.088 0.000 0.974 261 Q CA 1.974 57.807 55.803 0.049 0.000 0.840 261 Q CB -0.599 28.172 28.738 0.055 0.000 0.898 261 Q HN 0.729 nan 8.270 nan 0.000 0.430 262 Y N 0.197 120.521 120.300 0.041 0.000 2.165 262 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 262 Y C 2.029 177.982 175.900 0.088 0.000 1.155 262 Y CA 2.250 60.382 58.100 0.054 0.000 1.164 262 Y CB -0.508 37.995 38.460 0.071 0.000 0.978 262 Y HN 0.134 nan 8.280 nan 0.000 0.513 263 T N 1.248 115.906 114.554 0.173 0.000 2.737 263 T HA -0.168 4.182 4.350 0.000 0.000 0.265 263 T C 2.054 176.650 174.700 -0.173 0.000 1.038 263 T CA 1.694 63.845 62.100 0.084 0.000 1.144 263 T CB -0.604 68.389 68.868 0.209 0.000 0.866 263 T HN 0.315 nan 8.240 nan 0.000 0.434 264 L N 0.915 122.029 121.223 -0.183 0.000 2.079 264 L HA -0.131 4.209 4.340 0.000 0.000 0.210 264 L C 2.867 179.606 176.870 -0.219 0.000 1.081 264 L CA 1.086 55.770 54.840 -0.260 0.000 0.752 264 L CB -0.518 41.419 42.059 -0.203 0.000 0.896 264 L HN 0.182 nan 8.230 nan 0.000 0.433 265 E N -0.367 119.727 120.200 -0.176 0.000 2.072 265 E HA -0.184 4.166 4.350 0.000 0.000 0.191 265 E C 2.258 178.754 176.600 -0.172 0.000 0.985 265 E CA 1.149 57.452 56.400 -0.161 0.000 0.801 265 E CB -0.200 29.410 29.700 -0.150 0.000 0.750 265 E HN 0.385 nan 8.360 nan 0.000 0.452 266 M N 0.142 119.605 119.600 -0.228 0.000 2.175 266 M HA -0.051 4.429 4.480 0.000 0.000 0.264 266 M C 2.469 178.708 176.300 -0.103 0.000 1.063 266 M CA 0.984 56.196 55.300 -0.147 0.000 1.119 266 M CB -0.856 31.709 32.600 -0.058 0.000 1.377 266 M HN 0.075 nan 8.290 nan 0.000 0.415 267 I N -0.261 120.188 120.570 -0.203 0.000 2.226 267 I HA -0.299 3.871 4.170 0.000 0.000 0.245 267 I C 2.467 178.567 176.117 -0.028 0.000 1.100 267 I CA 1.134 62.307 61.300 -0.211 0.000 1.374 267 I CB -0.432 37.253 38.000 -0.524 0.000 1.057 267 I HN 0.203 nan 8.210 nan 0.000 0.413 268 K N 0.301 120.655 120.400 -0.076 0.000 2.147 268 K HA -0.111 4.209 4.320 0.000 0.000 0.205 268 K C 1.861 178.549 176.600 0.146 0.000 1.049 268 K CA 0.945 57.231 56.287 -0.002 0.000 0.936 268 K CB -0.605 31.816 32.500 -0.133 0.000 0.722 268 K HN 0.218 nan 8.250 nan 0.000 0.446 269 L N -0.613 120.646 121.223 0.060 0.000 2.131 269 L HA 0.084 4.424 4.340 0.000 0.000 0.206 269 L C 0.729 177.654 176.870 0.093 0.000 1.087 269 L CA 1.246 56.126 54.840 0.067 0.000 0.767 269 L CB 0.214 42.286 42.059 0.022 0.000 0.917 269 L HN -0.016 nan 8.230 nan 0.000 0.441 270 V N 0.802 120.779 119.914 0.105 0.000 2.558 270 V HA 0.205 4.325 4.120 0.000 0.000 0.261 270 V C -1.591 174.618 176.094 0.193 0.000 0.958 270 V CA -0.777 61.605 62.300 0.137 0.000 0.852 270 V CB 1.375 33.268 31.823 0.118 0.000 1.067 270 V HN 0.021 nan 8.190 nan 0.000 0.468 271 P HA -0.176 nan 4.420 nan 0.000 0.217 271 P C 0.525 178.130 177.300 0.509 0.000 1.148 271 P CA 1.233 64.566 63.100 0.389 0.000 0.828 271 P CB 0.301 32.216 31.700 0.358 0.000 0.783 272 H N 0.180 119.439 119.070 0.315 0.000 2.726 272 H HA 0.422 4.978 4.556 0.000 0.000 0.244 272 H C -0.672 174.881 175.328 0.375 0.000 1.669 272 H CA -0.493 55.786 56.048 0.385 0.000 1.293 272 H CB -1.106 28.788 29.762 0.220 0.000 1.640 272 H HN -0.104 nan 8.280 nan 0.000 0.553 273 N N 2.370 121.185 118.700 0.192 0.000 2.621 273 N HA 0.023 4.763 4.740 0.000 0.000 0.271 273 N C 0.573 175.861 175.510 -0.370 0.000 1.181 273 N CA -0.427 52.586 53.050 -0.061 0.000 0.805 273 N CB 0.859 39.339 38.487 -0.012 0.000 1.351 273 N HN 0.596 nan 8.380 nan 0.000 0.539 274 E N 1.308 121.010 120.200 -0.830 0.000 2.097 274 E HA -0.193 4.157 4.350 0.000 0.000 0.196 274 E C 0.754 177.063 176.600 -0.485 0.000 1.000 274 E CA 1.523 57.317 56.400 -1.009 0.000 0.804 274 E CB 0.249 29.505 29.700 -0.739 0.000 0.740 274 E HN 0.634 nan 8.360 nan 0.000 0.454 275 S N 0.313 115.756 115.700 -0.428 0.000 2.359 275 S HA -0.236 4.234 4.470 0.000 0.000 0.223 275 S C 2.042 176.087 174.600 -0.924 0.000 1.039 275 S CA 1.252 59.135 58.200 -0.527 0.000 1.042 275 S CB -0.366 62.559 63.200 -0.458 0.000 0.915 275 S HN 0.499 nan 8.310 nan 0.000 0.439 276 A N 0.462 122.605 122.820 -1.127 0.000 1.877 276 A HA -0.129 4.191 4.320 0.000 0.000 0.216 276 A C 1.875 179.022 177.584 -0.728 0.000 1.186 276 A CA 1.459 52.675 52.037 -1.368 0.000 0.620 276 A CB -1.105 17.334 19.000 -0.934 0.000 0.822 276 A HN 0.677 nan 8.150 nan 0.000 0.443 277 W N 0.388 121.439 121.300 -0.414 0.000 2.363 277 W HA -0.111 4.549 4.660 0.000 0.000 0.296 277 W C 2.106 178.568 176.519 -0.095 0.000 1.212 277 W CA 1.089 58.334 57.345 -0.166 0.000 1.260 277 W CB -0.287 29.104 29.460 -0.116 0.000 1.131 277 W HN 0.324 nan 8.180 nan 0.000 0.530 278 N N -0.813 117.884 118.700 -0.005 0.000 2.188 278 N HA -0.220 4.520 4.740 0.000 0.000 0.184 278 N C 1.391 176.895 175.510 -0.011 0.000 1.018 278 N CA 1.369 54.407 53.050 -0.020 0.000 0.858 278 N CB -1.110 37.328 38.487 -0.082 0.000 0.989 278 N HN 0.210 nan 8.380 nan 0.000 0.426 279 Y N 1.388 121.575 120.300 -0.189 0.000 2.114 279 Y HA -0.126 4.424 4.550 0.000 0.000 0.284 279 Y C 2.250 178.131 175.900 -0.030 0.000 1.143 279 Y CA 1.026 59.080 58.100 -0.076 0.000 1.135 279 Y CB -0.646 37.797 38.460 -0.029 0.000 0.980 279 Y HN -0.020 nan 8.280 nan 0.000 0.499 280 L N 1.214 122.433 121.223 -0.008 0.000 1.990 280 L HA -0.242 4.098 4.340 0.000 0.000 0.213 280 L C 2.453 179.375 176.870 0.087 0.000 1.072 280 L CA 2.440 57.277 54.840 -0.005 0.000 0.755 280 L CB -0.992 41.050 42.059 -0.029 0.000 0.889 280 L HN 0.289 nan 8.230 nan 0.000 0.432 281 K N -1.152 119.363 120.400 0.192 0.000 2.097 281 K HA -0.097 4.223 4.320 0.000 0.000 0.205 281 K C 1.993 178.517 176.600 -0.127 0.000 1.050 281 K CA 1.143 57.412 56.287 -0.031 0.000 0.938 281 K CB -0.543 31.841 32.500 -0.192 0.000 0.718 281 K HN 0.508 nan 8.250 nan 0.000 0.442 282 G N 2.201 110.912 108.800 -0.149 0.000 2.446 282 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 282 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 282 G C 1.453 176.193 174.900 -0.266 0.000 1.168 282 G CA 1.193 46.169 45.100 -0.206 0.000 0.771 282 G HN 0.535 nan 8.290 nan 0.000 0.551 283 I N -2.163 118.168 120.570 -0.398 0.000 3.444 283 I HA 0.280 4.450 4.170 0.000 0.000 0.287 283 I C 1.769 177.716 176.117 -0.283 0.000 1.302 283 I CA 0.709 61.709 61.300 -0.499 0.000 1.368 283 I CB -0.027 37.494 38.000 -0.797 0.000 1.048 283 I HN 0.121 nan 8.210 nan 0.000 0.487 284 L N 0.450 121.564 121.223 -0.181 0.000 2.685 284 L HA 0.093 4.433 4.340 0.000 0.000 0.235 284 L C 2.600 179.468 176.870 -0.002 0.000 1.070 284 L CA 0.289 55.075 54.840 -0.091 0.000 0.888 284 L CB -0.266 41.716 42.059 -0.128 0.000 1.203 284 L HN 0.228 nan 8.230 nan 0.000 0.499 285 Q N 0.326 120.090 119.800 -0.060 0.000 2.197 285 Q HA -0.249 4.091 4.340 0.000 0.000 0.207 285 Q C 0.811 176.806 176.000 -0.009 0.000 0.984 285 Q CA 2.086 57.859 55.803 -0.051 0.000 0.869 285 Q CB -0.291 28.392 28.738 -0.092 0.000 0.906 285 Q HN 0.384 nan 8.270 nan 0.000 0.426 286 D N 0.468 120.864 120.400 -0.006 0.000 2.289 286 D HA -0.037 4.603 4.640 0.000 0.000 0.207 286 D C 1.831 178.155 176.300 0.040 0.000 0.966 286 D CA 0.574 54.581 54.000 0.012 0.000 0.868 286 D CB 0.076 40.878 40.800 0.004 0.000 0.943 286 D HN 0.407 nan 8.370 nan 0.000 0.514 287 R N 0.490 121.037 120.500 0.079 0.000 2.200 287 R HA 0.219 4.559 4.340 0.000 0.000 0.208 287 R C 0.913 177.274 176.300 0.103 0.000 1.033 287 R CA 0.621 56.791 56.100 0.117 0.000 1.000 287 R CB -0.039 30.398 30.300 0.229 0.000 0.906 287 R HN 0.027 nan 8.270 nan 0.000 0.462 288 G N 1.634 110.508 108.800 0.123 0.000 3.199 288 G HA2 -0.115 3.845 3.960 0.000 0.000 0.680 288 G HA3 -0.115 3.845 3.960 0.000 0.000 0.680 288 G C 0.262 175.265 174.900 0.172 0.000 1.197 288 G CA -0.569 44.581 45.100 0.083 0.000 1.143 288 G HN 0.100 nan 8.290 nan 0.000 0.492 289 L N 1.499 122.812 121.223 0.150 0.000 2.079 289 L HA -0.164 4.176 4.340 0.000 0.000 0.210 289 L C 3.084 180.085 176.870 0.219 0.000 1.081 289 L CA 2.285 57.257 54.840 0.220 0.000 0.752 289 L CB -0.452 41.648 42.059 0.068 0.000 0.896 289 L HN 0.863 nan 8.230 nan 0.000 0.433 290 S N -0.501 115.256 115.700 0.095 0.000 2.515 290 S HA -0.122 4.348 4.470 0.000 0.000 0.231 290 S C 1.792 176.386 174.600 -0.011 0.000 0.987 290 S CA 0.378 58.610 58.200 0.054 0.000 0.936 290 S CB -0.315 62.902 63.200 0.029 0.000 0.766 290 S HN 0.408 nan 8.310 nan 0.000 0.528 291 R N -0.057 120.370 120.500 -0.121 0.000 2.328 291 R HA 0.148 4.488 4.340 0.000 0.000 0.200 291 R C -0.582 175.369 176.300 -0.582 0.000 0.983 291 R CA 0.343 56.225 56.100 -0.363 0.000 1.062 291 R CB -0.128 29.874 30.300 -0.495 0.000 0.956 291 R HN 0.518 nan 8.270 nan 0.000 0.479 292 Y N 0.233 120.552 120.300 0.033 0.000 2.638 292 Y HA 0.225 4.775 4.550 0.000 0.000 0.367 292 Y C -1.527 174.390 175.900 0.029 0.000 1.001 292 Y CA -2.786 55.334 58.100 0.032 0.000 1.133 292 Y CB 0.733 39.219 38.460 0.044 0.000 1.199 292 Y HN -0.028 nan 8.280 nan 0.000 0.642 293 P HA -0.268 nan 4.420 nan 0.000 0.218 293 P C 0.770 178.116 177.300 0.077 0.000 1.154 293 P CA 1.740 64.883 63.100 0.073 0.000 0.872 293 P CB 0.599 32.323 31.700 0.040 0.000 0.790 294 N N -0.501 118.250 118.700 0.084 0.000 2.244 294 N HA -0.095 4.645 4.740 0.000 0.000 0.183 294 N C 1.829 177.366 175.510 0.045 0.000 1.016 294 N CA 0.518 53.603 53.050 0.059 0.000 0.866 294 N CB -1.096 37.425 38.487 0.056 0.000 0.980 294 N HN 0.132 nan 8.380 nan 0.000 0.430 295 L N 0.744 122.010 121.223 0.071 0.000 2.005 295 L HA -0.035 4.305 4.340 0.000 0.000 0.207 295 L C 2.009 178.880 176.870 0.001 0.000 1.072 295 L CA 1.174 56.024 54.840 0.017 0.000 0.744 295 L CB -0.960 41.122 42.059 0.039 0.000 0.895 295 L HN 0.082 nan 8.230 nan 0.000 0.433 296 L N 0.197 121.446 121.223 0.044 0.000 2.043 296 L HA -0.268 4.072 4.340 0.000 0.000 0.212 296 L C 2.254 179.131 176.870 0.012 0.000 1.075 296 L CA 1.905 56.757 54.840 0.020 0.000 0.752 296 L CB -1.258 40.824 42.059 0.039 0.000 0.891 296 L HN 0.426 nan 8.230 nan 0.000 0.432 297 N N -0.603 118.110 118.700 0.023 0.000 2.106 297 N HA -0.187 4.553 4.740 0.000 0.000 0.188 297 N C 1.840 177.351 175.510 0.003 0.000 1.029 297 N CA 1.473 54.535 53.050 0.020 0.000 0.848 297 N CB -0.292 38.209 38.487 0.023 0.000 1.007 297 N HN 0.569 nan 8.380 nan 0.000 0.423 298 Q N 0.469 120.261 119.800 -0.013 0.000 2.181 298 Q HA -0.053 4.287 4.340 0.000 0.000 0.205 298 Q C 2.173 178.149 176.000 -0.040 0.000 0.980 298 Q CA 0.846 56.629 55.803 -0.034 0.000 0.862 298 Q CB -0.020 28.684 28.738 -0.056 0.000 0.905 298 Q HN 0.393 nan 8.270 nan 0.000 0.429 299 L N -0.062 121.135 121.223 -0.042 0.000 2.044 299 L HA -0.164 4.176 4.340 0.000 0.000 0.205 299 L C 2.293 179.167 176.870 0.007 0.000 1.075 299 L CA 0.681 55.507 54.840 -0.023 0.000 0.747 299 L CB -0.407 41.618 42.059 -0.057 0.000 0.903 299 L HN 0.241 nan 8.230 nan 0.000 0.435 300 L N -0.099 121.128 121.223 0.007 0.000 2.129 300 L HA -0.263 4.077 4.340 0.000 0.000 0.212 300 L C 1.749 178.635 176.870 0.027 0.000 1.087 300 L CA 1.191 56.046 54.840 0.025 0.000 0.757 300 L CB -0.591 41.492 42.059 0.039 0.000 0.896 300 L HN 0.302 nan 8.230 nan 0.000 0.434 301 D N -0.596 119.816 120.400 0.019 0.000 2.317 301 D HA -0.045 4.595 4.640 0.000 0.000 0.211 301 D C 2.235 178.555 176.300 0.033 0.000 0.966 301 D CA 0.655 54.667 54.000 0.021 0.000 0.876 301 D CB 0.150 40.955 40.800 0.008 0.000 0.927 301 D HN 0.252 nan 8.370 nan 0.000 0.519 302 L N -0.040 121.204 121.223 0.035 0.000 2.307 302 L HA -0.009 4.331 4.340 0.000 0.000 0.211 302 L C 2.320 179.262 176.870 0.121 0.000 1.099 302 L CA 0.400 55.283 54.840 0.072 0.000 0.816 302 L CB -0.179 41.909 42.059 0.047 0.000 0.952 302 L HN 0.004 nan 8.230 nan 0.000 0.455 303 Q N 0.435 120.280 119.800 0.074 0.000 2.082 303 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 303 Q C -0.503 175.529 176.000 0.053 0.000 1.002 303 Q CA 2.744 58.578 55.803 0.052 0.000 0.868 303 Q CB -0.879 27.875 28.738 0.026 0.000 0.931 303 Q HN 0.368 nan 8.270 nan 0.000 0.414 304 P HA -0.204 nan 4.420 nan 0.000 0.214 304 P C 1.300 178.626 177.300 0.043 0.000 1.169 304 P CA 2.469 65.593 63.100 0.040 0.000 0.908 304 P CB -0.187 31.538 31.700 0.041 0.000 0.791 305 S N -0.654 115.097 115.700 0.084 0.000 2.324 305 S HA -0.069 4.401 4.470 0.000 0.000 0.210 305 S C 1.444 176.042 174.600 -0.003 0.000 1.027 305 S CA 0.251 58.472 58.200 0.034 0.000 0.945 305 S CB -1.788 61.447 63.200 0.058 0.000 0.908 305 S HN 0.153 nan 8.310 nan 0.000 0.496 306 H N 2.004 121.103 119.070 0.049 0.000 3.262 306 H HA 0.568 5.124 4.556 0.000 0.000 0.270 306 H C 0.188 175.573 175.328 0.095 0.000 1.431 306 H CA -0.009 56.089 56.048 0.083 0.000 1.237 306 H CB -0.801 29.023 29.762 0.104 0.000 1.443 306 H HN 0.297 nan 8.280 nan 0.000 0.609 307 S N 1.154 116.924 115.700 0.118 0.000 2.601 307 S HA 0.539 5.009 4.470 0.000 0.000 0.271 307 S C 0.174 174.792 174.600 0.030 0.000 1.305 307 S CA -0.188 58.044 58.200 0.052 0.000 1.022 307 S CB 0.378 63.579 63.200 0.001 0.000 0.940 307 S HN 0.615 nan 8.310 nan 0.000 0.525 308 S N 2.853 118.517 115.700 -0.059 0.000 2.595 308 S HA 0.501 4.971 4.470 0.000 0.000 0.270 308 S C -2.640 171.776 174.600 -0.308 0.000 1.145 308 S CA -0.964 57.170 58.200 -0.109 0.000 0.825 308 S CB 1.362 64.565 63.200 0.005 0.000 1.107 308 S HN 0.457 nan 8.310 nan 0.000 0.461 309 P HA -0.102 nan 4.420 nan 0.000 0.218 309 P C 1.032 178.042 177.300 -0.484 0.000 1.149 309 P CA 1.260 64.096 63.100 -0.439 0.000 0.817 309 P CB -0.291 31.167 31.700 -0.403 0.000 0.785 310 Y N -0.139 119.899 120.300 -0.437 0.000 2.181 310 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 310 Y C 2.853 178.119 175.900 -1.057 0.000 1.146 310 Y CA 0.265 57.934 58.100 -0.719 0.000 1.164 310 Y CB -1.016 36.803 38.460 -1.068 0.000 0.982 310 Y HN -0.130 nan 8.280 nan 0.000 0.515 311 L N -0.104 120.441 121.223 -1.128 0.000 2.005 311 L HA -0.223 4.117 4.340 0.000 0.000 0.207 311 L C 2.133 178.771 176.870 -0.387 0.000 1.072 311 L CA 1.141 55.382 54.840 -0.998 0.000 0.744 311 L CB -0.360 41.384 42.059 -0.526 0.000 0.895 311 L HN 0.192 nan 8.230 nan 0.000 0.433 312 I N 0.639 121.018 120.570 -0.318 0.000 2.208 312 I HA -0.293 3.877 4.170 0.000 0.000 0.245 312 I C 2.893 178.878 176.117 -0.220 0.000 1.097 312 I CA 1.620 62.778 61.300 -0.236 0.000 1.363 312 I CB -2.039 35.792 38.000 -0.283 0.000 1.051 312 I HN 0.344 nan 8.210 nan 0.000 0.413 313 A N 0.632 123.306 122.820 -0.243 0.000 1.877 313 A HA -0.250 4.070 4.320 0.000 0.000 0.216 313 A C 2.380 179.958 177.584 -0.011 0.000 1.186 313 A CA 1.423 53.377 52.037 -0.139 0.000 0.620 313 A CB -1.192 17.831 19.000 0.037 0.000 0.822 313 A HN 0.368 nan 8.150 nan 0.000 0.443 314 F N 0.442 120.312 119.950 -0.132 0.000 2.091 314 F HA -0.222 4.305 4.527 0.000 0.000 0.299 314 F C 2.069 177.805 175.800 -0.106 0.000 1.103 314 F CA 1.839 59.811 58.000 -0.047 0.000 1.228 314 F CB -0.146 38.875 39.000 0.035 0.000 0.984 314 F HN 0.157 nan 8.300 nan 0.000 0.477 315 L N -0.730 120.566 121.223 0.121 0.000 2.012 315 L HA -0.273 4.067 4.340 0.000 0.000 0.210 315 L C 2.327 179.034 176.870 -0.271 0.000 1.073 315 L CA 1.178 55.925 54.840 -0.154 0.000 0.748 315 L CB -0.953 41.011 42.059 -0.159 0.000 0.891 315 L HN 0.018 nan 8.230 nan 0.000 0.431 316 V N -0.207 119.665 119.914 -0.070 0.000 2.287 316 V HA -0.326 3.794 4.120 0.000 0.000 0.248 316 V C 2.161 178.270 176.094 0.025 0.000 1.053 316 V CA 2.022 64.348 62.300 0.043 0.000 1.027 316 V CB -0.583 31.244 31.823 0.005 0.000 0.646 316 V HN 0.467 nan 8.190 nan 0.000 0.447 317 D N -0.132 120.249 120.400 -0.033 0.000 2.144 317 D HA -0.119 4.521 4.640 0.000 0.000 0.199 317 D C 2.115 178.369 176.300 -0.077 0.000 0.984 317 D CA 1.350 55.311 54.000 -0.065 0.000 0.834 317 D CB -0.128 40.565 40.800 -0.179 0.000 0.955 317 D HN 0.412 nan 8.370 nan 0.000 0.465 318 I N 0.176 120.679 120.570 -0.112 0.000 2.142 318 I HA -0.307 3.863 4.170 0.000 0.000 0.240 318 I C 2.318 178.412 176.117 -0.039 0.000 1.078 318 I CA 1.153 62.404 61.300 -0.082 0.000 1.343 318 I CB -0.427 37.499 38.000 -0.122 0.000 1.046 318 I HN 0.055 nan 8.210 nan 0.000 0.405 319 Y N 0.614 120.925 120.300 0.018 0.000 2.165 319 Y HA -0.306 4.244 4.550 0.000 0.000 0.286 319 Y C 2.724 178.589 175.900 -0.058 0.000 1.155 319 Y CA 1.285 59.373 58.100 -0.020 0.000 1.164 319 Y CB -0.231 38.213 38.460 -0.026 0.000 0.978 319 Y HN 0.246 nan 8.280 nan 0.000 0.513 320 E N 0.437 120.700 120.200 0.104 0.000 2.106 320 E HA -0.252 4.098 4.350 0.000 0.000 0.192 320 E C 1.606 178.205 176.600 -0.001 0.000 0.984 320 E CA 1.322 57.737 56.400 0.026 0.000 0.806 320 E CB -0.083 29.648 29.700 0.051 0.000 0.750 320 E HN 0.350 nan 8.360 nan 0.000 0.458 321 D N -0.160 120.248 120.400 0.013 0.000 2.144 321 D HA -0.148 4.492 4.640 0.000 0.000 0.200 321 D C 1.982 178.284 176.300 0.005 0.000 0.978 321 D CA 1.151 55.157 54.000 0.010 0.000 0.833 321 D CB 0.039 40.847 40.800 0.013 0.000 0.961 321 D HN 0.229 nan 8.370 nan 0.000 0.470 322 M N -0.403 119.208 119.600 0.018 0.000 2.059 322 M HA -0.135 4.345 4.480 0.000 0.000 0.259 322 M C 2.401 178.674 176.300 -0.046 0.000 1.072 322 M CA 1.118 56.424 55.300 0.011 0.000 1.117 322 M CB -0.472 32.165 32.600 0.062 0.000 1.320 322 M HN 0.054 nan 8.290 nan 0.000 0.408 323 L N -0.203 120.944 121.223 -0.127 0.000 2.129 323 L HA -0.235 4.105 4.340 0.000 0.000 0.212 323 L C 2.336 179.105 176.870 -0.168 0.000 1.087 323 L CA 1.154 55.812 54.840 -0.302 0.000 0.757 323 L CB -0.757 40.825 42.059 -0.795 0.000 0.896 323 L HN 0.302 nan 8.230 nan 0.000 0.434 324 E N 0.539 120.702 120.200 -0.062 0.000 2.150 324 E HA -0.125 4.225 4.350 0.000 0.000 0.193 324 E C 0.550 177.167 176.600 0.027 0.000 0.985 324 E CA 0.810 57.235 56.400 0.040 0.000 0.814 324 E CB 0.003 29.728 29.700 0.043 0.000 0.752 324 E HN 0.420 nan 8.360 nan 0.000 0.466 325 N N 0.367 119.069 118.700 0.003 0.000 2.839 325 N HA 0.162 4.903 4.740 0.000 0.000 0.314 325 N C -1.072 174.438 175.510 -0.000 0.000 1.449 325 N CA 0.634 53.687 53.050 0.004 0.000 1.050 325 N CB 0.486 38.971 38.487 -0.003 0.000 1.364 325 N HN 0.110 nan 8.380 nan 0.000 0.512 326 Q N -0.575 119.229 119.800 0.005 0.000 2.386 326 Q HA -0.226 4.114 4.340 0.000 0.000 0.371 326 Q C 0.751 176.748 176.000 -0.005 0.000 1.309 326 Q CA 0.989 56.794 55.803 0.004 0.000 1.175 326 Q CB -2.867 25.877 28.738 0.011 0.000 1.352 326 Q HN 0.751 nan 8.270 nan 0.000 0.326 327 C N -1.333 117.959 119.300 -0.014 0.000 2.470 327 C HA 0.854 5.315 4.460 0.000 0.000 0.350 327 C C 0.839 175.822 174.990 -0.012 0.000 1.341 327 C CA -0.279 58.733 59.018 -0.011 0.000 2.440 327 C CB 0.690 28.424 27.740 -0.009 0.000 2.295 327 C HN 1.316 nan 8.230 nan 0.000 0.645 328 D N 0.937 121.332 120.400 -0.008 0.000 2.308 328 D HA 0.378 5.018 4.640 0.000 0.000 0.251 328 D C 0.339 176.629 176.300 -0.016 0.000 1.127 328 D CA -0.172 53.822 54.000 -0.010 0.000 0.876 328 D CB -0.061 40.736 40.800 -0.006 0.000 1.176 328 D HN 0.830 nan 8.370 nan 0.000 0.446 329 N N 0.831 119.520 118.700 -0.020 0.000 2.862 329 N HA -0.165 4.575 4.740 0.000 0.000 0.246 329 N C 1.178 176.664 175.510 -0.041 0.000 1.111 329 N CA 0.842 53.875 53.050 -0.029 0.000 0.688 329 N CB -0.958 37.510 38.487 -0.032 0.000 1.018 329 N HN 0.790 nan 8.380 nan 0.000 0.556 330 K N 1.025 121.404 120.400 -0.034 0.000 2.052 330 K HA -0.256 4.064 4.320 0.000 0.000 0.215 330 K C 1.693 178.262 176.600 -0.052 0.000 1.053 330 K CA 2.229 58.489 56.287 -0.045 0.000 0.934 330 K CB -0.008 32.479 32.500 -0.022 0.000 0.717 330 K HN 0.242 nan 8.250 nan 0.000 0.450 331 E N 0.933 121.112 120.200 -0.035 0.000 2.153 331 E HA -0.202 4.148 4.350 0.000 0.000 0.194 331 E C 1.453 178.017 176.600 -0.060 0.000 0.988 331 E CA 1.940 58.319 56.400 -0.036 0.000 0.811 331 E CB -0.236 29.450 29.700 -0.024 0.000 0.746 331 E HN 0.351 nan 8.360 nan 0.000 0.466 332 D N -1.008 119.351 120.400 -0.068 0.000 2.117 332 D HA -0.104 4.537 4.640 0.000 0.000 0.198 332 D C 1.728 177.939 176.300 -0.149 0.000 0.982 332 D CA 1.146 55.092 54.000 -0.090 0.000 0.828 332 D CB 0.030 40.786 40.800 -0.074 0.000 0.967 332 D HN 0.159 nan 8.370 nan 0.000 0.464 333 I N 0.618 121.092 120.570 -0.160 0.000 2.179 333 I HA -0.175 3.995 4.170 0.000 0.000 0.242 333 I C 2.398 178.349 176.117 -0.276 0.000 1.088 333 I CA 0.669 61.814 61.300 -0.258 0.000 1.357 333 I CB -1.201 36.703 38.000 -0.160 0.000 1.051 333 I HN 0.225 nan 8.210 nan 0.000 0.409 334 L N 1.739 122.863 121.223 -0.165 0.000 2.043 334 L HA -0.238 4.102 4.340 0.000 0.000 0.212 334 L C 2.110 178.910 176.870 -0.116 0.000 1.075 334 L CA 1.959 56.730 54.840 -0.114 0.000 0.752 334 L CB -0.949 41.082 42.059 -0.048 0.000 0.891 334 L HN 0.258 nan 8.230 nan 0.000 0.432 335 N N -0.202 118.423 118.700 -0.126 0.000 2.244 335 N HA -0.156 4.584 4.740 0.000 0.000 0.183 335 N C 1.728 177.145 175.510 -0.154 0.000 1.016 335 N CA 1.240 54.224 53.050 -0.111 0.000 0.866 335 N CB -0.160 38.272 38.487 -0.091 0.000 0.980 335 N HN 0.518 nan 8.380 nan 0.000 0.430 336 K N 0.931 121.169 120.400 -0.270 0.000 2.097 336 K HA 0.003 4.323 4.320 0.000 0.000 0.206 336 K C 2.059 178.499 176.600 -0.266 0.000 1.049 336 K CA 1.059 57.124 56.287 -0.370 0.000 0.933 336 K CB -0.037 31.977 32.500 -0.810 0.000 0.717 336 K HN 0.103 nan 8.250 nan 0.000 0.442 337 A N 1.641 124.320 122.820 -0.235 0.000 1.855 337 A HA -0.105 4.215 4.320 0.000 0.000 0.215 337 A C 2.168 179.746 177.584 -0.010 0.000 1.191 337 A CA 1.083 53.125 52.037 0.008 0.000 0.613 337 A CB -0.685 18.340 19.000 0.042 0.000 0.829 337 A HN 0.129 nan 8.150 nan 0.000 0.442 338 L N -0.547 120.654 121.223 -0.037 0.000 2.042 338 L HA -0.218 4.123 4.340 0.000 0.000 0.210 338 L C 3.152 180.000 176.870 -0.037 0.000 1.076 338 L CA 1.825 56.649 54.840 -0.027 0.000 0.749 338 L CB -1.091 40.950 42.059 -0.029 0.000 0.893 338 L HN 0.623 nan 8.230 nan 0.000 0.432 339 E N 0.741 120.910 120.200 -0.050 0.000 2.085 339 E HA -0.212 4.138 4.350 0.000 0.000 0.194 339 E C 2.054 178.622 176.600 -0.053 0.000 0.994 339 E CA 1.738 58.109 56.400 -0.049 0.000 0.801 339 E CB -0.851 28.816 29.700 -0.054 0.000 0.743 339 E HN 0.533 nan 8.360 nan 0.000 0.453 340 L N -0.514 120.679 121.223 -0.050 0.000 2.072 340 L HA -0.117 4.223 4.340 0.000 0.000 0.205 340 L C 2.897 179.665 176.870 -0.170 0.000 1.079 340 L CA 1.085 55.873 54.840 -0.087 0.000 0.752 340 L CB -0.393 41.645 42.059 -0.036 0.000 0.906 340 L HN 0.450 nan 8.230 nan 0.000 0.436 341 C N 0.027 119.249 119.300 -0.130 0.000 2.401 341 C HA -0.204 4.256 4.460 0.000 0.000 0.276 341 C C 2.821 177.755 174.990 -0.093 0.000 1.233 341 C CA 1.279 60.219 59.018 -0.131 0.000 1.753 341 C CB -0.602 27.147 27.740 0.014 0.000 2.029 341 C HN 0.519 nan 8.230 nan 0.000 0.478 342 E N 0.880 121.049 120.200 -0.052 0.000 2.106 342 E HA -0.086 4.264 4.350 0.000 0.000 0.192 342 E C 1.803 178.369 176.600 -0.056 0.000 0.984 342 E CA 1.197 57.582 56.400 -0.026 0.000 0.806 342 E CB -0.425 29.265 29.700 -0.018 0.000 0.750 342 E HN 0.631 nan 8.360 nan 0.000 0.458 343 I N 0.054 120.567 120.570 -0.095 0.000 2.286 343 I HA -0.260 3.910 4.170 0.000 0.000 0.248 343 I C 2.231 178.262 176.117 -0.145 0.000 1.115 343 I CA 0.725 61.963 61.300 -0.104 0.000 1.392 343 I CB -0.225 37.709 38.000 -0.109 0.000 1.065 343 I HN 0.143 nan 8.210 nan 0.000 0.418 344 L N 0.440 121.509 121.223 -0.258 0.000 2.005 344 L HA -0.178 4.162 4.340 0.000 0.000 0.207 344 L C 2.891 179.691 176.870 -0.117 0.000 1.072 344 L CA 1.445 56.056 54.840 -0.383 0.000 0.744 344 L CB -0.653 40.767 42.059 -1.065 0.000 0.895 344 L HN 0.221 nan 8.230 nan 0.000 0.433 345 A N -0.231 122.591 122.820 0.004 0.000 1.865 345 A HA -0.256 4.064 4.320 0.000 0.000 0.217 345 A C 2.497 180.131 177.584 0.083 0.000 1.191 345 A CA 2.313 54.448 52.037 0.164 0.000 0.623 345 A CB -0.610 18.495 19.000 0.175 0.000 0.826 345 A HN 0.214 nan 8.150 nan 0.000 0.444 346 K N -0.356 120.061 120.400 0.029 0.000 2.155 346 K HA -0.071 4.249 4.320 0.000 0.000 0.203 346 K C 1.647 178.248 176.600 0.002 0.000 1.052 346 K CA 1.851 58.147 56.287 0.015 0.000 0.948 346 K CB -0.281 32.219 32.500 0.000 0.000 0.728 346 K HN 0.933 nan 8.250 nan 0.000 0.448 347 E N -3.401 116.789 120.200 -0.016 0.000 2.624 347 E HA 0.138 4.488 4.350 0.000 0.000 0.192 347 E C 1.492 178.068 176.600 -0.039 0.000 0.961 347 E CA -0.448 55.938 56.400 -0.024 0.000 1.632 347 E CB 0.136 29.817 29.700 -0.031 0.000 2.082 347 E HN -0.021 nan 8.360 nan 0.000 1.040 348 K N 0.757 121.116 120.400 -0.068 0.000 2.186 348 K HA 0.070 4.390 4.320 0.000 0.000 0.202 348 K C 0.158 176.717 176.600 -0.068 0.000 1.052 348 K CA 1.025 57.255 56.287 -0.095 0.000 0.965 348 K CB 0.264 32.670 32.500 -0.156 0.000 0.746 348 K HN 0.090 nan 8.250 nan 0.000 0.457 349 D N 0.258 120.650 120.400 -0.012 0.000 2.945 349 D HA 0.028 4.668 4.640 0.000 0.000 0.340 349 D C 0.697 177.112 176.300 0.191 0.000 1.240 349 D CA 0.058 54.122 54.000 0.105 0.000 0.749 349 D CB 0.274 41.212 40.800 0.229 0.000 1.217 349 D HN 0.059 nan 8.370 nan 0.000 0.514 350 T N -1.529 113.089 114.554 0.107 0.000 2.778 350 T HA -0.211 4.139 4.350 0.000 0.000 0.269 350 T C 2.078 176.847 174.700 0.115 0.000 1.050 350 T CA 0.695 62.859 62.100 0.108 0.000 1.137 350 T CB -0.277 68.625 68.868 0.056 0.000 0.860 350 T HN 0.420 nan 8.240 nan 0.000 0.468 351 I N 0.365 120.994 120.570 0.099 0.000 2.423 351 I HA -0.057 4.113 4.170 0.000 0.000 0.254 351 I C 2.239 178.402 176.117 0.078 0.000 1.151 351 I CA 1.119 62.462 61.300 0.072 0.000 1.421 351 I CB -0.019 38.013 38.000 0.054 0.000 1.079 351 I HN 0.135 nan 8.210 nan 0.000 0.431 352 R N 0.399 120.981 120.500 0.137 0.000 2.552 352 R HA 0.056 4.396 4.340 0.000 0.000 0.314 352 R C 1.794 178.211 176.300 0.194 0.000 1.041 352 R CA -0.102 56.056 56.100 0.096 0.000 1.076 352 R CB 0.196 30.491 30.300 -0.009 0.000 1.290 352 R HN 0.400 nan 8.270 nan 0.000 0.563 353 K N 0.771 121.300 120.400 0.215 0.000 2.034 353 K HA -0.241 4.079 4.320 0.000 0.000 0.214 353 K C 0.972 177.680 176.600 0.180 0.000 1.051 353 K CA 1.807 58.227 56.287 0.223 0.000 0.931 353 K CB -0.132 32.452 32.500 0.139 0.000 0.715 353 K HN 0.208 nan 8.250 nan 0.000 0.446 354 E N -0.258 120.013 120.200 0.118 0.000 2.204 354 E HA -0.198 4.152 4.350 0.000 0.000 0.194 354 E C 1.967 178.634 176.600 0.112 0.000 0.989 354 E CA 1.095 57.551 56.400 0.095 0.000 0.824 354 E CB -0.250 29.482 29.700 0.052 0.000 0.756 354 E HN 0.431 nan 8.360 nan 0.000 0.477 355 Y N 0.057 120.329 120.300 -0.046 0.000 2.133 355 Y HA -0.214 4.336 4.550 0.000 0.000 0.287 355 Y C 1.679 177.556 175.900 -0.038 0.000 1.134 355 Y CA 1.491 59.520 58.100 -0.118 0.000 1.133 355 Y CB -0.587 37.643 38.460 -0.383 0.000 0.987 355 Y HN 0.034 nan 8.280 nan 0.000 0.502 356 W N 0.557 121.847 121.300 -0.017 0.000 2.338 356 W HA -0.174 4.486 4.660 0.000 0.000 0.304 356 W C 2.610 179.058 176.519 -0.119 0.000 1.212 356 W CA 1.333 58.604 57.345 -0.124 0.000 1.264 356 W CB -0.284 29.184 29.460 0.014 0.000 1.142 356 W HN -0.095 nan 8.180 nan 0.000 0.512 357 R N -0.882 119.725 120.500 0.179 0.000 2.120 357 R HA -0.210 4.130 4.340 0.000 0.000 0.234 357 R C 2.104 178.438 176.300 0.056 0.000 1.123 357 R CA 1.779 57.942 56.100 0.105 0.000 0.975 357 R CB -0.824 29.537 30.300 0.101 0.000 0.866 357 R HN 0.327 nan 8.270 nan 0.000 0.446 358 Y N 0.734 120.978 120.300 -0.093 0.000 2.242 358 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 358 Y C 1.758 177.560 175.900 -0.162 0.000 1.137 358 Y CA 1.125 59.149 58.100 -0.125 0.000 1.181 358 Y CB -0.034 38.336 38.460 -0.151 0.000 0.989 358 Y HN -0.106 nan 8.280 nan 0.000 0.527 359 I N 0.784 121.070 120.570 -0.474 0.000 2.202 359 I HA -0.188 3.982 4.170 0.000 0.000 0.242 359 I C 2.683 178.663 176.117 -0.229 0.000 1.091 359 I CA 1.538 62.551 61.300 -0.478 0.000 1.368 359 I CB -1.937 35.895 38.000 -0.280 0.000 1.058 359 I HN 0.437 nan 8.210 nan 0.000 0.410 360 G N 0.977 109.724 108.800 -0.088 0.000 2.459 360 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 360 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 360 G C 1.844 176.703 174.900 -0.070 0.000 1.183 360 G CA 0.480 45.557 45.100 -0.038 0.000 0.776 360 G HN 0.317 nan 8.290 nan 0.000 0.552 361 R N 0.384 120.831 120.500 -0.088 0.000 2.105 361 R HA -0.066 4.274 4.340 0.000 0.000 0.239 361 R C 2.974 179.200 176.300 -0.124 0.000 1.135 361 R CA 1.450 57.502 56.100 -0.080 0.000 0.967 361 R CB -0.413 29.858 30.300 -0.049 0.000 0.861 361 R HN 0.341 nan 8.270 nan 0.000 0.442 362 S N 1.273 116.835 115.700 -0.230 0.000 2.368 362 S HA -0.073 4.398 4.470 0.000 0.000 0.225 362 S C 2.025 176.541 174.600 -0.140 0.000 1.030 362 S CA 0.998 59.054 58.200 -0.240 0.000 0.999 362 S CB -0.165 62.790 63.200 -0.408 0.000 0.844 362 S HN 0.215 nan 8.310 nan 0.000 0.459 363 L N 1.290 122.468 121.223 -0.076 0.000 2.046 363 L HA -0.139 4.201 4.340 0.000 0.000 0.208 363 L C 2.921 179.824 176.870 0.055 0.000 1.077 363 L CA 1.013 55.888 54.840 0.060 0.000 0.747 363 L CB -0.572 41.537 42.059 0.084 0.000 0.896 363 L HN 0.276 nan 8.230 nan 0.000 0.432 364 Q N 0.301 120.098 119.800 -0.004 0.000 1.985 364 Q HA -0.212 4.128 4.340 0.000 0.000 0.207 364 Q C 2.372 178.349 176.000 -0.038 0.000 0.996 364 Q CA 2.269 58.067 55.803 -0.009 0.000 0.851 364 Q CB -0.510 28.215 28.738 -0.022 0.000 0.921 364 Q HN 0.606 nan 8.270 nan 0.000 0.418 365 S N -0.335 115.325 115.700 -0.068 0.000 2.603 365 S HA -0.009 4.461 4.470 0.000 0.000 0.229 365 S C 1.477 175.992 174.600 -0.140 0.000 0.972 365 S CA 0.786 58.937 58.200 -0.082 0.000 0.935 365 S CB 0.117 63.276 63.200 -0.069 0.000 0.769 365 S HN 0.225 nan 8.310 nan 0.000 0.536 366 K N 0.427 120.685 120.400 -0.237 0.000 2.391 366 K HA 0.172 4.492 4.320 0.000 0.000 0.197 366 K C -0.687 175.522 176.600 -0.652 0.000 1.087 366 K CA 0.057 56.066 56.287 -0.462 0.000 1.012 366 K CB 0.411 32.543 32.500 -0.614 0.000 0.925 366 K HN 0.547 nan 8.250 nan 0.000 0.547 367 H N -0.521 118.534 119.070 -0.025 0.000 2.607 367 H HA 0.382 4.938 4.556 0.000 0.000 0.248 367 H C -1.304 174.010 175.328 -0.023 0.000 1.355 367 H CA -0.541 55.495 56.048 -0.021 0.000 1.524 367 H CB 1.471 31.221 29.762 -0.020 0.000 1.563 367 H HN -0.078 nan 8.280 nan 0.000 0.509 368 S N 0.000 115.729 115.700 0.048 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.215 58.200 0.025 0.000 1.107 368 S CB 0.000 63.205 63.200 0.007 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517