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 1pwe_1_C DATA FIRST_RESID 6 DATA SEQUENCE SLHVKTPLRD SMALSKVAGT SVFLKMDSSQ PSGSFKIRGI GHLCKMKAKQ DATA SEQUENCE GCKHFVCSSA GNAGMATAYA ARRLGLPATI VVPSTTPALT IERLKNEGAT DATA SEQUENCE VEVVGEMLDE AIQLAKALEK NNPGWVYISP FDDPLIWEGH TSLVKELKET DATA SEQUENCE LSAKPGAIVL SVGGGGLLCG VVQGLREVGW EDVPIIAMET FGAHSFHAAV DATA SEQUENCE KEGKLVTLPK ITSVAKALGV NTVGAQTLKL FYEHPIFSEV ISDQEAVTAI DATA SEQUENCE EKFVDDEKIL VEPACGAALA AVYSGVVCRL QAEARLQTPL ASLVVIVCGG DATA SEQUENCE SNISLAQLQA LKAQL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.573 174.600 -0.044 0.000 1.055 6 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 6 S CB 0.000 63.221 63.200 0.035 0.000 0.593 7 L N 2.718 123.965 121.223 0.041 0.000 2.046 7 L HA -0.020 4.320 4.340 0.000 0.000 0.208 7 L C 1.479 178.447 176.870 0.163 0.000 1.077 7 L CA 1.385 56.295 54.840 0.117 0.000 0.747 7 L CB -0.745 41.394 42.059 0.135 0.000 0.896 7 L HN 0.678 nan 8.230 nan 0.000 0.432 8 H N -0.192 118.939 119.070 0.102 0.000 2.490 8 H HA 0.532 5.088 4.556 0.000 0.000 0.354 8 H C -0.364 174.999 175.328 0.059 0.000 1.365 8 H CA -0.396 55.697 56.048 0.075 0.000 1.413 8 H CB 1.226 31.032 29.762 0.073 0.000 1.631 8 H HN -0.070 nan 8.280 nan 0.000 0.607 9 V N -2.455 117.462 119.914 0.004 0.000 3.078 9 V HA 0.387 4.507 4.120 0.000 0.000 0.311 9 V C -0.156 175.981 176.094 0.072 0.000 1.138 9 V CA -1.372 60.892 62.300 -0.061 0.000 1.007 9 V CB 1.878 33.693 31.823 -0.014 0.000 1.045 9 V HN 0.874 nan 8.190 nan 0.000 0.432 10 K N 2.973 123.390 120.400 0.029 0.000 2.228 10 K HA 0.318 4.638 4.320 0.000 0.000 0.284 10 K C 0.392 177.025 176.600 0.055 0.000 1.088 10 K CA 0.117 56.447 56.287 0.071 0.000 0.941 10 K CB -0.065 32.459 32.500 0.040 0.000 1.158 10 K HN 1.090 nan 8.250 nan 0.000 0.438 11 T N 2.514 117.113 114.554 0.074 0.000 2.898 11 T HA 0.266 4.616 4.350 0.000 0.000 0.301 11 T C -2.023 172.701 174.700 0.040 0.000 1.049 11 T CA -1.539 60.593 62.100 0.054 0.000 1.095 11 T CB 0.832 69.739 68.868 0.066 0.000 0.976 11 T HN 0.410 nan 8.240 nan 0.000 0.539 12 P HA 0.232 nan 4.420 nan 0.000 0.271 12 P C -0.940 176.366 177.300 0.011 0.000 1.233 12 P CA -0.603 62.503 63.100 0.011 0.000 0.789 12 P CB 0.505 32.209 31.700 0.006 0.000 0.951 13 L N 1.925 123.134 121.223 -0.023 0.000 2.401 13 L HA 0.352 4.692 4.340 0.000 0.000 0.263 13 L C 0.285 177.095 176.870 -0.099 0.000 1.004 13 L CA -0.495 54.318 54.840 -0.044 0.000 0.881 13 L CB 0.556 42.567 42.059 -0.080 0.000 1.219 13 L HN 0.233 nan 8.230 nan 0.000 0.441 14 R N 1.684 122.171 120.500 -0.022 0.000 2.543 14 R HA 0.207 4.547 4.340 0.000 0.000 0.277 14 R C -0.546 175.764 176.300 0.017 0.000 1.074 14 R CA -0.420 55.674 56.100 -0.010 0.000 1.076 14 R CB 0.659 30.988 30.300 0.049 0.000 0.993 14 R HN 0.462 nan 8.270 nan 0.000 0.459 15 D N 1.406 121.813 120.400 0.011 0.000 2.499 15 D HA -0.010 4.631 4.640 0.000 0.000 0.225 15 D C -0.626 175.776 176.300 0.169 0.000 1.124 15 D CA -0.121 53.988 54.000 0.182 0.000 0.938 15 D CB 0.585 41.443 40.800 0.097 0.000 1.014 15 D HN 0.291 nan 8.370 nan 0.000 0.517 16 S N 3.773 119.583 115.700 0.184 0.000 2.457 16 S HA 0.007 4.477 4.470 0.000 0.000 0.294 16 S C 1.449 176.094 174.600 0.076 0.000 1.201 16 S CA -0.501 57.765 58.200 0.110 0.000 1.112 16 S CB 0.125 63.395 63.200 0.116 0.000 1.018 16 S HN 0.462 nan 8.310 nan 0.000 0.511 17 M N 5.652 125.285 119.600 0.055 0.000 2.229 17 M HA 0.060 4.540 4.480 0.000 0.000 0.264 17 M C 2.040 178.357 176.300 0.028 0.000 1.063 17 M CA 1.730 57.052 55.300 0.038 0.000 1.114 17 M CB -0.991 31.626 32.600 0.028 0.000 1.387 17 M HN 0.816 nan 8.290 nan 0.000 0.420 18 A N -0.798 122.043 122.820 0.035 0.000 1.854 18 A HA -0.058 4.262 4.320 0.000 0.000 0.214 18 A C 1.931 179.533 177.584 0.030 0.000 1.192 18 A CA 1.289 53.352 52.037 0.044 0.000 0.611 18 A CB -0.810 18.228 19.000 0.064 0.000 0.832 18 A HN 0.398 nan 8.150 nan 0.000 0.442 19 L N 0.088 121.317 121.223 0.010 0.000 2.217 19 L HA -0.029 4.311 4.340 0.000 0.000 0.211 19 L C 2.642 179.461 176.870 -0.084 0.000 1.107 19 L CA 1.587 56.375 54.840 -0.088 0.000 0.783 19 L CB -0.427 41.564 42.059 -0.113 0.000 0.919 19 L HN 0.272 nan 8.230 nan 0.000 0.442 20 S N -0.712 114.963 115.700 -0.041 0.000 2.368 20 S HA -0.191 4.279 4.470 0.000 0.000 0.224 20 S C 1.994 176.566 174.600 -0.047 0.000 1.029 20 S CA 1.090 59.257 58.200 -0.055 0.000 0.988 20 S CB -0.120 63.061 63.200 -0.032 0.000 0.838 20 S HN 0.379 nan 8.310 nan 0.000 0.462 21 K N 1.174 121.560 120.400 -0.022 0.000 2.032 21 K HA -0.092 4.228 4.320 0.000 0.000 0.209 21 K C 1.909 178.497 176.600 -0.019 0.000 1.048 21 K CA 1.358 57.638 56.287 -0.013 0.000 0.927 21 K CB -0.241 32.263 32.500 0.006 0.000 0.712 21 K HN 0.162 nan 8.250 nan 0.000 0.441 22 V N 1.029 120.930 119.914 -0.022 0.000 2.358 22 V HA -0.202 3.918 4.120 0.000 0.000 0.246 22 V C 2.338 178.400 176.094 -0.053 0.000 1.047 22 V CA 2.015 64.302 62.300 -0.022 0.000 1.035 22 V CB -0.475 31.333 31.823 -0.025 0.000 0.658 22 V HN 0.506 nan 8.190 nan 0.000 0.452 23 A N -0.740 122.028 122.820 -0.086 0.000 2.072 23 A HA 0.339 4.659 4.320 0.000 0.000 0.216 23 A C 1.972 179.507 177.584 -0.081 0.000 1.156 23 A CA 1.098 53.077 52.037 -0.096 0.000 0.701 23 A CB -0.474 18.449 19.000 -0.128 0.000 0.816 23 A HN 1.292 nan 8.150 nan 0.000 0.458 24 G N -1.432 107.327 108.800 -0.069 0.000 2.198 24 G HA2 -0.051 3.909 3.960 0.000 0.000 0.257 24 G HA3 -0.051 3.909 3.960 0.000 0.000 0.257 24 G C 0.260 175.114 174.900 -0.077 0.000 1.042 24 G CA 1.099 46.162 45.100 -0.062 0.000 0.791 24 G HN 1.732 nan 8.290 nan 0.000 0.502 25 T N -1.800 112.696 114.554 -0.096 0.000 2.893 25 T HA 0.540 4.890 4.350 0.000 0.000 0.337 25 T C 0.032 174.639 174.700 -0.156 0.000 1.587 25 T CA 0.615 62.642 62.100 -0.122 0.000 1.066 25 T CB 1.041 69.827 68.868 -0.135 0.000 1.414 25 T HN 0.770 nan 8.240 nan 0.000 0.488 26 S N 1.775 117.354 115.700 -0.200 0.000 2.544 26 S HA 0.383 4.853 4.470 0.000 0.000 0.290 26 S C -0.120 174.233 174.600 -0.411 0.000 1.276 26 S CA -0.305 57.722 58.200 -0.288 0.000 1.075 26 S CB -0.017 62.955 63.200 -0.380 0.000 0.849 26 S HN 0.566 nan 8.310 nan 0.000 0.494 27 V N 5.984 125.730 119.914 -0.280 0.000 2.409 27 V HA 0.461 4.582 4.120 0.000 0.000 0.291 27 V C -0.455 175.658 176.094 0.032 0.000 1.020 27 V CA -0.586 61.595 62.300 -0.199 0.000 0.848 27 V CB 0.898 32.663 31.823 -0.098 0.000 0.990 27 V HN 0.785 nan 8.190 nan 0.000 0.430 28 F N 4.711 124.650 119.950 -0.018 0.000 2.443 28 F HA 0.608 5.135 4.527 0.000 0.000 0.335 28 F C -0.035 175.773 175.800 0.014 0.000 1.104 28 F CA -1.054 56.947 58.000 0.003 0.000 1.013 28 F CB 1.802 40.803 39.000 0.002 0.000 1.136 28 F HN 0.196 nan 8.300 nan 0.000 0.470 29 L N 3.537 124.900 121.223 0.234 0.000 2.298 29 L HA 0.379 4.719 4.340 0.000 0.000 0.284 29 L C -0.399 176.544 176.870 0.121 0.000 1.013 29 L CA -0.988 53.949 54.840 0.162 0.000 0.824 29 L CB 1.557 43.743 42.059 0.212 0.000 1.221 29 L HN 0.409 nan 8.230 nan 0.000 0.418 30 K N 4.442 124.898 120.400 0.094 0.000 2.273 30 K HA 0.275 4.595 4.320 0.000 0.000 0.287 30 K C 0.139 176.784 176.600 0.075 0.000 1.089 30 K CA -0.214 56.117 56.287 0.074 0.000 0.909 30 K CB 0.547 33.083 32.500 0.061 0.000 1.123 30 K HN 0.404 nan 8.250 nan 0.000 0.473 31 M N 3.577 123.226 119.600 0.082 0.000 3.700 31 M HA 0.024 4.504 4.480 0.000 0.000 0.190 31 M C -0.155 176.193 176.300 0.081 0.000 1.422 31 M CA 0.196 55.552 55.300 0.093 0.000 1.646 31 M CB -0.756 31.895 32.600 0.085 0.000 1.154 31 M HN 0.490 nan 8.290 nan 0.000 0.506 32 D N 0.585 121.034 120.400 0.081 0.000 2.384 32 D HA -0.082 4.558 4.640 0.000 0.000 0.222 32 D C 1.786 178.137 176.300 0.084 0.000 0.976 32 D CA 0.750 54.806 54.000 0.092 0.000 0.915 32 D CB 0.243 41.118 40.800 0.125 0.000 0.896 32 D HN 0.502 nan 8.370 nan 0.000 0.523 33 S N -1.476 114.274 115.700 0.083 0.000 2.474 33 S HA -0.054 4.416 4.470 0.000 0.000 0.235 33 S C 1.796 176.423 174.600 0.045 0.000 0.997 33 S CA 0.522 58.767 58.200 0.074 0.000 0.949 33 S CB 0.033 63.297 63.200 0.108 0.000 0.766 33 S HN -0.031 nan 8.310 nan 0.000 0.517 34 S N 1.235 116.960 115.700 0.043 0.000 2.593 34 S HA 0.205 4.675 4.470 0.000 0.000 0.217 34 S C 0.541 175.138 174.600 -0.005 0.000 0.966 34 S CA -0.201 58.010 58.200 0.018 0.000 0.914 34 S CB -0.093 63.123 63.200 0.026 0.000 0.776 34 S HN 0.504 nan 8.310 nan 0.000 0.523 35 Q N 1.447 121.247 119.800 -0.001 0.000 2.392 35 Q HA 0.136 4.476 4.340 0.000 0.000 0.262 35 Q C -1.648 174.279 176.000 -0.123 0.000 1.003 35 Q CA -1.458 54.330 55.803 -0.025 0.000 0.888 35 Q CB 0.009 28.752 28.738 0.007 0.000 1.260 35 Q HN 0.053 nan 8.270 nan 0.000 0.435 36 P HA -0.244 nan 4.420 nan 0.000 0.215 36 P C 1.510 178.461 177.300 -0.581 0.000 1.163 36 P CA 2.136 64.932 63.100 -0.507 0.000 0.894 36 P CB 0.076 31.279 31.700 -0.828 0.000 0.791 37 S N -1.649 113.760 115.700 -0.486 0.000 2.374 37 S HA -0.098 4.372 4.470 0.000 0.000 0.227 37 S C 1.650 176.143 174.600 -0.179 0.000 1.037 37 S CA 2.129 60.154 58.200 -0.291 0.000 1.024 37 S CB -1.084 62.024 63.200 -0.154 0.000 0.861 37 S HN 0.342 nan 8.310 nan 0.000 0.456 38 G N -0.484 108.232 108.800 -0.140 0.000 2.227 38 G HA2 -0.032 3.929 3.960 0.000 0.000 0.168 38 G HA3 -0.032 3.929 3.960 0.000 0.000 0.168 38 G C 0.092 174.969 174.900 -0.038 0.000 1.006 38 G CA 0.366 45.421 45.100 -0.075 0.000 0.684 38 G HN 1.716 nan 8.290 nan 0.000 0.489 39 S N -0.927 114.738 115.700 -0.058 0.000 2.615 39 S HA 0.647 5.117 4.470 0.000 0.000 0.269 39 S C 0.733 175.297 174.600 -0.060 0.000 1.161 39 S CA -0.040 58.145 58.200 -0.026 0.000 0.817 39 S CB 0.635 63.786 63.200 -0.083 0.000 1.131 39 S HN 1.335 nan 8.310 nan 0.000 0.467 40 F N 0.873 120.783 119.950 -0.067 0.000 2.333 40 F HA 0.257 4.784 4.527 0.000 0.000 0.300 40 F C 1.777 177.505 175.800 -0.120 0.000 1.083 40 F CA 0.841 58.782 58.000 -0.099 0.000 1.395 40 F CB -0.576 38.330 39.000 -0.158 0.000 1.056 40 F HN 0.553 nan 8.300 nan 0.000 0.529 41 K N 0.565 120.163 120.400 -1.336 0.000 2.286 41 K HA -0.187 4.133 4.320 0.000 0.000 0.203 41 K C 1.905 178.349 176.600 -0.260 0.000 1.045 41 K CA 1.492 57.200 56.287 -0.964 0.000 0.935 41 K CB -0.524 31.545 32.500 -0.718 0.000 0.737 41 K HN 0.381 nan 8.250 nan 0.000 0.460 42 I N 1.552 122.027 120.570 -0.158 0.000 2.614 42 I HA -0.222 3.948 4.170 0.000 0.000 0.258 42 I C 1.826 177.989 176.117 0.077 0.000 1.189 42 I CA 1.137 62.434 61.300 -0.005 0.000 1.462 42 I CB -0.089 37.928 38.000 0.028 0.000 1.092 42 I HN 0.042 nan 8.210 nan 0.000 0.442 43 R N 0.095 120.633 120.500 0.062 0.000 2.109 43 R HA -0.132 4.209 4.340 0.000 0.000 0.227 43 R C 2.332 178.700 176.300 0.112 0.000 1.132 43 R CA 1.759 57.863 56.100 0.006 0.000 0.907 43 R CB -1.442 28.849 30.300 -0.016 0.000 0.825 43 R HN 0.480 nan 8.270 nan 0.000 0.432 44 G N 1.370 110.330 108.800 0.268 0.000 2.421 44 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 44 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 44 G C 1.413 176.320 174.900 0.012 0.000 1.171 44 G CA 0.615 45.694 45.100 -0.035 0.000 0.775 44 G HN 0.090 nan 8.290 nan 0.000 0.543 45 I N 1.843 122.443 120.570 0.049 0.000 2.226 45 I HA -0.090 4.080 4.170 0.000 0.000 0.245 45 I C 3.043 179.144 176.117 -0.028 0.000 1.100 45 I CA 1.443 62.736 61.300 -0.011 0.000 1.374 45 I CB -1.592 36.390 38.000 -0.030 0.000 1.057 45 I HN 0.240 nan 8.210 nan 0.000 0.413 46 G N -0.314 108.501 108.800 0.025 0.000 2.422 46 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 46 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 46 G C 1.639 176.565 174.900 0.044 0.000 1.146 46 G CA 1.167 46.285 45.100 0.028 0.000 0.769 46 G HN 0.440 nan 8.290 nan 0.000 0.547 47 H N 0.060 119.139 119.070 0.016 0.000 2.321 47 H HA 0.049 4.605 4.556 0.000 0.000 0.300 47 H C 2.317 177.641 175.328 -0.007 0.000 1.087 47 H CA 1.275 57.332 56.048 0.015 0.000 1.319 47 H CB -0.255 29.504 29.762 -0.004 0.000 1.379 47 H HN 0.153 nan 8.280 nan 0.000 0.501 48 L N -0.062 121.098 121.223 -0.105 0.000 2.046 48 L HA -0.188 4.153 4.340 0.000 0.000 0.208 48 L C 2.149 178.978 176.870 -0.068 0.000 1.077 48 L CA 1.726 56.491 54.840 -0.125 0.000 0.747 48 L CB -1.261 40.766 42.059 -0.054 0.000 0.896 48 L HN 0.515 nan 8.230 nan 0.000 0.432 49 C N 0.054 119.314 119.300 -0.067 0.000 2.446 49 C HA -0.157 4.303 4.460 0.000 0.000 0.277 49 C C 2.834 177.845 174.990 0.034 0.000 1.275 49 C CA 1.107 60.099 59.018 -0.044 0.000 1.727 49 C CB -0.665 26.784 27.740 -0.484 0.000 2.010 49 C HN 0.508 nan 8.230 nan 0.000 0.486 50 K N 0.092 120.453 120.400 -0.065 0.000 2.097 50 K HA -0.189 4.131 4.320 0.000 0.000 0.206 50 K C 2.010 178.580 176.600 -0.051 0.000 1.049 50 K CA 1.510 57.770 56.287 -0.045 0.000 0.933 50 K CB -0.241 32.226 32.500 -0.055 0.000 0.717 50 K HN 0.280 nan 8.250 nan 0.000 0.442 51 M N 1.232 120.754 119.600 -0.130 0.000 2.086 51 M HA -0.120 4.360 4.480 0.000 0.000 0.261 51 M C 1.722 178.001 176.300 -0.036 0.000 1.067 51 M CA 1.664 56.889 55.300 -0.126 0.000 1.116 51 M CB -0.025 32.443 32.600 -0.219 0.000 1.348 51 M HN -0.056 nan 8.290 nan 0.000 0.407 52 K N -0.118 120.293 120.400 0.018 0.000 2.097 52 K HA 0.010 4.330 4.320 0.000 0.000 0.206 52 K C 2.031 178.648 176.600 0.029 0.000 1.049 52 K CA 1.428 57.737 56.287 0.037 0.000 0.933 52 K CB -0.950 31.606 32.500 0.095 0.000 0.717 52 K HN 0.446 nan 8.250 nan 0.000 0.442 53 A N 1.522 124.407 122.820 0.108 0.000 1.883 53 A HA -0.211 4.109 4.320 0.000 0.000 0.217 53 A C 2.181 179.775 177.584 0.017 0.000 1.186 53 A CA 1.908 53.994 52.037 0.081 0.000 0.624 53 A CB -0.358 18.718 19.000 0.128 0.000 0.822 53 A HN 0.169 nan 8.150 nan 0.000 0.444 54 K N -0.093 120.313 120.400 0.009 0.000 2.103 54 K HA -0.125 4.195 4.320 0.000 0.000 0.207 54 K C 1.928 178.523 176.600 -0.009 0.000 1.048 54 K CA 1.614 57.899 56.287 -0.005 0.000 0.930 54 K CB -0.201 32.292 32.500 -0.012 0.000 0.716 54 K HN 0.652 nan 8.250 nan 0.000 0.444 55 Q N -1.058 118.735 119.800 -0.013 0.000 2.431 55 Q HA 0.103 4.443 4.340 0.000 0.000 0.210 55 Q C 0.540 176.529 176.000 -0.019 0.000 0.958 55 Q CA 0.540 56.333 55.803 -0.016 0.000 0.957 55 Q CB 0.481 29.209 28.738 -0.017 0.000 1.007 55 Q HN 0.521 nan 8.270 nan 0.000 0.511 56 G N 0.658 109.444 108.800 -0.023 0.000 2.176 56 G HA2 -0.312 3.648 3.960 0.000 0.000 0.232 56 G HA3 -0.312 3.648 3.960 0.000 0.000 0.232 56 G C 0.316 175.185 174.900 -0.051 0.000 0.986 56 G CA -0.163 44.921 45.100 -0.027 0.000 0.643 56 G HN 0.480 nan 8.290 nan 0.000 0.522 57 C N 1.690 120.935 119.300 -0.092 0.000 2.597 57 C HA 0.492 4.952 4.460 0.000 0.000 0.412 57 C C 1.831 176.693 174.990 -0.213 0.000 1.348 57 C CA 1.212 60.110 59.018 -0.199 0.000 1.769 57 C CB 0.095 27.611 27.740 -0.374 0.000 2.641 57 C HN 0.695 nan 8.230 nan 0.000 0.612 58 K N 2.912 123.187 120.400 -0.208 0.000 2.438 58 K HA 0.279 4.599 4.320 0.000 0.000 0.206 58 K C -0.045 176.394 176.600 -0.267 0.000 1.081 58 K CA -0.090 56.103 56.287 -0.156 0.000 1.053 58 K CB 0.202 32.699 32.500 -0.004 0.000 0.908 58 K HN 0.896 nan 8.250 nan 0.000 0.556 59 H N -0.560 118.106 119.070 -0.673 0.000 3.156 59 H HA 0.282 4.838 4.556 0.000 0.000 0.319 59 H C -1.790 172.996 175.328 -0.903 0.000 1.067 59 H CA -0.741 54.767 56.048 -0.901 0.000 1.417 59 H CB 0.910 29.646 29.762 -1.710 0.000 2.050 59 H HN -0.037 nan 8.280 nan 0.000 0.473 60 F N 4.002 123.837 119.950 -0.192 0.000 2.422 60 F HA 0.562 5.090 4.527 0.000 0.000 0.333 60 F C -0.297 175.534 175.800 0.052 0.000 1.095 60 F CA -0.662 57.305 58.000 -0.056 0.000 1.038 60 F CB 1.632 40.584 39.000 -0.081 0.000 1.156 60 F HN 0.163 nan 8.300 nan 0.000 0.483 61 V N 2.507 122.597 119.914 0.293 0.000 2.638 61 V HA 0.512 4.633 4.120 0.000 0.000 0.306 61 V C -0.940 175.368 176.094 0.357 0.000 1.052 61 V CA -0.830 61.654 62.300 0.308 0.000 0.885 61 V CB 1.918 33.949 31.823 0.347 0.000 0.999 61 V HN 0.966 nan 8.190 nan 0.000 0.424 62 C N 3.272 122.742 119.300 0.282 0.000 2.898 62 C HA 0.715 5.175 4.460 0.000 0.000 0.304 62 C C 0.867 176.008 174.990 0.252 0.000 1.237 62 C CA 0.193 59.335 59.018 0.207 0.000 1.529 62 C CB 1.951 29.740 27.740 0.082 0.000 2.021 62 C HN 1.041 nan 8.230 nan 0.000 0.474 63 S N 2.198 118.058 115.700 0.266 0.000 2.624 63 S HA 0.399 4.869 4.470 0.000 0.000 0.246 63 S C -0.255 174.418 174.600 0.121 0.000 1.072 63 S CA -0.245 58.084 58.200 0.215 0.000 1.045 63 S CB -0.129 63.240 63.200 0.282 0.000 0.851 63 S HN 0.673 nan 8.310 nan 0.000 0.480 64 S N 1.038 116.790 115.700 0.087 0.000 2.519 64 S HA 0.708 5.178 4.470 0.000 0.000 0.309 64 S C 0.774 175.403 174.600 0.048 0.000 1.100 64 S CA -0.436 57.799 58.200 0.058 0.000 1.059 64 S CB 1.664 64.891 63.200 0.046 0.000 1.008 64 S HN 0.552 nan 8.310 nan 0.000 0.478 65 A N 2.804 125.650 122.820 0.042 0.000 2.169 65 A HA 0.404 4.724 4.320 0.000 0.000 0.212 65 A C 1.282 178.883 177.584 0.027 0.000 1.153 65 A CA 0.763 52.822 52.037 0.036 0.000 0.756 65 A CB -0.487 18.534 19.000 0.035 0.000 0.813 65 A HN 0.783 nan 8.150 nan 0.000 0.471 66 G N -0.500 108.315 108.800 0.025 0.000 2.735 66 G HA2 0.128 4.088 3.960 0.000 0.000 0.192 66 G HA3 0.128 4.088 3.960 0.000 0.000 0.192 66 G C 0.755 175.656 174.900 0.002 0.000 1.547 66 G CA 0.137 45.247 45.100 0.017 0.000 1.080 66 G HN 0.270 nan 8.290 nan 0.000 0.569 67 N N 0.517 119.211 118.700 -0.010 0.000 2.149 67 N HA -0.151 4.589 4.740 0.000 0.000 0.188 67 N C 2.378 177.851 175.510 -0.062 0.000 1.019 67 N CA 1.318 54.341 53.050 -0.045 0.000 0.857 67 N CB -0.456 37.989 38.487 -0.069 0.000 0.997 67 N HN 0.417 nan 8.380 nan 0.000 0.426 68 A N 0.900 123.695 122.820 -0.041 0.000 1.877 68 A HA -0.021 4.299 4.320 0.000 0.000 0.216 68 A C 2.433 180.003 177.584 -0.023 0.000 1.186 68 A CA 1.949 53.964 52.037 -0.037 0.000 0.620 68 A CB -1.196 17.803 19.000 -0.001 0.000 0.822 68 A HN 0.357 nan 8.150 nan 0.000 0.443 69 G N -0.981 107.818 108.800 -0.002 0.000 2.421 69 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 69 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 69 G C 1.533 176.436 174.900 0.004 0.000 1.171 69 G CA 1.243 46.350 45.100 0.011 0.000 0.775 69 G HN 0.317 nan 8.290 nan 0.000 0.543 70 M N 1.215 120.814 119.600 -0.002 0.000 2.108 70 M HA -0.021 4.459 4.480 0.000 0.000 0.261 70 M C 3.018 179.325 176.300 0.012 0.000 1.066 70 M CA 1.405 56.706 55.300 0.003 0.000 1.107 70 M CB -1.223 31.367 32.600 -0.017 0.000 1.356 70 M HN 0.335 nan 8.290 nan 0.000 0.406 71 A N -0.203 122.606 122.820 -0.019 0.000 1.877 71 A HA -0.152 4.168 4.320 0.000 0.000 0.216 71 A C 2.321 179.896 177.584 -0.015 0.000 1.186 71 A CA 2.366 54.396 52.037 -0.011 0.000 0.620 71 A CB -1.152 17.812 19.000 -0.060 0.000 0.822 71 A HN 0.484 nan 8.150 nan 0.000 0.443 72 T N 0.398 114.919 114.554 -0.056 0.000 2.674 72 T HA -0.055 4.295 4.350 0.000 0.000 0.265 72 T C 2.267 176.886 174.700 -0.135 0.000 1.039 72 T CA 1.845 63.869 62.100 -0.126 0.000 1.150 72 T CB -0.601 68.227 68.868 -0.066 0.000 0.864 72 T HN 0.619 nan 8.240 nan 0.000 0.427 73 A N 0.626 123.419 122.820 -0.045 0.000 1.892 73 A HA -0.162 4.158 4.320 0.000 0.000 0.218 73 A C 2.138 179.701 177.584 -0.035 0.000 1.188 73 A CA 1.971 53.988 52.037 -0.032 0.000 0.631 73 A CB -1.131 17.877 19.000 0.012 0.000 0.822 73 A HN 0.624 nan 8.150 nan 0.000 0.447 74 Y N 0.489 120.729 120.300 -0.100 0.000 2.200 74 Y HA -0.031 4.519 4.550 0.000 0.000 0.290 74 Y C 2.636 178.462 175.900 -0.123 0.000 1.137 74 Y CA 1.191 59.237 58.100 -0.090 0.000 1.163 74 Y CB -0.567 37.852 38.460 -0.069 0.000 0.988 74 Y HN 0.308 nan 8.280 nan 0.000 0.518 75 A N 0.698 123.407 122.820 -0.185 0.000 1.877 75 A HA -0.140 4.180 4.320 0.000 0.000 0.216 75 A C 2.450 179.785 177.584 -0.415 0.000 1.186 75 A CA 2.074 53.913 52.037 -0.329 0.000 0.620 75 A CB -1.573 17.239 19.000 -0.313 0.000 0.822 75 A HN 0.622 nan 8.150 nan 0.000 0.443 76 A N -0.448 122.121 122.820 -0.418 0.000 1.865 76 A HA -0.206 4.115 4.320 0.000 0.000 0.217 76 A C 2.270 179.730 177.584 -0.206 0.000 1.191 76 A CA 1.858 53.717 52.037 -0.296 0.000 0.623 76 A CB -0.586 18.309 19.000 -0.175 0.000 0.826 76 A HN 0.540 nan 8.150 nan 0.000 0.444 77 R N -0.888 119.476 120.500 -0.227 0.000 2.094 77 R HA -0.173 4.167 4.340 0.000 0.000 0.239 77 R C 2.390 178.547 176.300 -0.239 0.000 1.137 77 R CA 1.639 57.618 56.100 -0.202 0.000 0.943 77 R CB -0.221 29.966 30.300 -0.189 0.000 0.850 77 R HN 0.366 nan 8.270 nan 0.000 0.433 78 R N 0.377 120.646 120.500 -0.385 0.000 2.120 78 R HA -0.104 4.236 4.340 0.000 0.000 0.234 78 R C 2.003 178.183 176.300 -0.201 0.000 1.123 78 R CA 1.017 56.911 56.100 -0.344 0.000 0.975 78 R CB -0.457 29.532 30.300 -0.519 0.000 0.866 78 R HN 0.345 nan 8.270 nan 0.000 0.446 79 L N 0.168 121.285 121.223 -0.177 0.000 2.627 79 L HA 0.189 4.529 4.340 0.000 0.000 0.232 79 L C 0.795 177.632 176.870 -0.055 0.000 1.150 79 L CA 0.227 55.014 54.840 -0.089 0.000 0.917 79 L CB -0.130 41.901 42.059 -0.047 0.000 1.104 79 L HN 0.295 nan 8.230 nan 0.000 0.445 80 G N 1.035 109.786 108.800 -0.082 0.000 2.305 80 G HA2 -0.285 3.675 3.960 0.000 0.000 0.287 80 G HA3 -0.285 3.675 3.960 0.000 0.000 0.287 80 G C -0.142 174.727 174.900 -0.052 0.000 1.036 80 G CA 0.299 45.361 45.100 -0.063 0.000 0.887 80 G HN 0.304 nan 8.290 nan 0.000 0.505 81 L N -0.797 120.397 121.223 -0.048 0.000 2.354 81 L HA 0.588 4.928 4.340 0.000 0.000 0.264 81 L C -2.186 174.606 176.870 -0.130 0.000 1.008 81 L CA -2.711 52.097 54.840 -0.054 0.000 0.819 81 L CB 2.406 44.507 42.059 0.069 0.000 1.339 81 L HN -0.130 nan 8.230 nan 0.000 0.420 82 P HA 0.361 nan 4.420 nan 0.000 0.274 82 P C -1.435 175.514 177.300 -0.585 0.000 1.237 82 P CA -0.355 62.443 63.100 -0.503 0.000 0.793 82 P CB 1.025 32.256 31.700 -0.782 0.000 0.977 83 A N 0.937 123.535 122.820 -0.370 0.000 2.455 83 A HA 0.691 5.012 4.320 0.000 0.000 0.300 83 A C -0.946 176.662 177.584 0.039 0.000 1.040 83 A CA -0.352 51.617 52.037 -0.113 0.000 0.697 83 A CB 1.045 20.023 19.000 -0.036 0.000 1.265 83 A HN 0.395 nan 8.150 nan 0.000 0.407 84 T N 3.371 118.037 114.554 0.187 0.000 2.840 84 T HA 0.523 4.873 4.350 0.000 0.000 0.287 84 T C -0.528 174.270 174.700 0.163 0.000 0.991 84 T CA -0.265 61.957 62.100 0.203 0.000 0.964 84 T CB 0.644 69.674 68.868 0.269 0.000 0.954 84 T HN 0.447 nan 8.240 nan 0.000 0.438 85 I N 3.695 124.340 120.570 0.125 0.000 2.354 85 I HA 0.406 4.577 4.170 0.000 0.000 0.292 85 I C -0.081 176.102 176.117 0.110 0.000 0.989 85 I CA -0.957 60.411 61.300 0.115 0.000 1.188 85 I CB 1.421 39.470 38.000 0.081 0.000 1.342 85 I HN 0.311 nan 8.210 nan 0.000 0.457 86 V N 7.140 127.127 119.914 0.121 0.000 2.370 86 V HA 0.521 4.641 4.120 0.000 0.000 0.279 86 V C 0.192 176.335 176.094 0.082 0.000 1.029 86 V CA -0.613 61.745 62.300 0.098 0.000 0.870 86 V CB 1.796 33.679 31.823 0.100 0.000 0.984 86 V HN 0.595 nan 8.190 nan 0.000 0.451 87 V N 3.802 123.753 119.914 0.063 0.000 3.040 87 V HA 0.808 4.928 4.120 0.000 0.000 0.312 87 V C -2.730 173.388 176.094 0.040 0.000 1.115 87 V CA -2.530 59.801 62.300 0.051 0.000 0.998 87 V CB 2.478 34.329 31.823 0.046 0.000 1.042 87 V HN 0.640 nan 8.190 nan 0.000 0.433 88 P HA 0.199 nan 4.420 nan 0.000 0.276 88 P C 0.874 178.188 177.300 0.025 0.000 1.244 88 P CA 0.266 63.381 63.100 0.026 0.000 0.801 88 P CB 1.525 33.239 31.700 0.023 0.000 1.006 89 S N 0.009 115.722 115.700 0.021 0.000 2.469 89 S HA -0.117 4.353 4.470 0.000 0.000 0.238 89 S C 1.189 175.800 174.600 0.019 0.000 0.998 89 S CA 1.465 59.677 58.200 0.020 0.000 0.957 89 S CB -1.746 61.464 63.200 0.017 0.000 0.764 89 S HN 0.636 nan 8.310 nan 0.000 0.514 90 T N 0.024 114.589 114.554 0.019 0.000 3.406 90 T HA 0.311 4.661 4.350 0.000 0.000 0.244 90 T C 0.032 174.744 174.700 0.020 0.000 0.949 90 T CA -0.448 61.663 62.100 0.018 0.000 0.926 90 T CB -0.597 68.281 68.868 0.017 0.000 1.089 90 T HN 0.209 nan 8.240 nan 0.000 0.604 91 T N 3.751 118.317 114.554 0.021 0.000 2.823 91 T HA 0.509 4.859 4.350 0.000 0.000 0.279 91 T C -2.589 172.123 174.700 0.021 0.000 0.998 91 T CA -1.325 60.788 62.100 0.022 0.000 0.994 91 T CB 1.403 70.286 68.868 0.026 0.000 0.960 91 T HN 0.097 nan 8.240 nan 0.000 0.448 92 P HA 0.242 nan 4.420 nan 0.000 0.268 92 P C 0.520 177.831 177.300 0.019 0.000 1.204 92 P CA -0.253 62.858 63.100 0.018 0.000 0.768 92 P CB 0.455 32.165 31.700 0.017 0.000 0.842 93 A N 3.813 126.644 122.820 0.017 0.000 1.908 93 A HA -0.174 4.146 4.320 0.000 0.000 0.218 93 A C 1.926 179.521 177.584 0.017 0.000 1.181 93 A CA 1.350 53.397 52.037 0.017 0.000 0.627 93 A CB -1.211 17.798 19.000 0.016 0.000 0.818 93 A HN 0.537 nan 8.150 nan 0.000 0.445 94 L N -0.068 121.164 121.223 0.016 0.000 2.083 94 L HA -0.133 4.207 4.340 0.000 0.000 0.209 94 L C 2.554 179.434 176.870 0.016 0.000 1.083 94 L CA 2.511 57.360 54.840 0.015 0.000 0.752 94 L CB -1.713 40.354 42.059 0.014 0.000 0.899 94 L HN 0.428 nan 8.230 nan 0.000 0.433 95 T N -0.157 114.408 114.554 0.018 0.000 2.777 95 T HA -0.116 4.234 4.350 0.000 0.000 0.266 95 T C 2.040 176.753 174.700 0.022 0.000 1.040 95 T CA 1.069 63.180 62.100 0.019 0.000 1.141 95 T CB -0.042 68.838 68.868 0.021 0.000 0.868 95 T HN 0.225 nan 8.240 nan 0.000 0.444 96 I N 0.945 121.529 120.570 0.023 0.000 2.286 96 I HA -0.130 4.041 4.170 0.000 0.000 0.248 96 I C 2.722 178.853 176.117 0.025 0.000 1.115 96 I CA 1.034 62.350 61.300 0.026 0.000 1.392 96 I CB -0.304 37.712 38.000 0.027 0.000 1.065 96 I HN 0.129 nan 8.210 nan 0.000 0.418 97 E N 0.709 120.921 120.200 0.021 0.000 2.077 97 E HA -0.219 4.131 4.350 0.000 0.000 0.193 97 E C 2.202 178.814 176.600 0.019 0.000 0.989 97 E CA 1.024 57.435 56.400 0.019 0.000 0.800 97 E CB -0.325 29.385 29.700 0.017 0.000 0.746 97 E HN 0.397 nan 8.360 nan 0.000 0.452 98 R N 0.026 120.537 120.500 0.018 0.000 2.091 98 R HA -0.152 4.188 4.340 0.000 0.000 0.238 98 R C 2.258 178.570 176.300 0.020 0.000 1.136 98 R CA 0.871 56.981 56.100 0.017 0.000 0.959 98 R CB -0.142 30.166 30.300 0.014 0.000 0.856 98 R HN 0.075 nan 8.270 nan 0.000 0.437 99 L N 1.095 122.332 121.223 0.023 0.000 1.994 99 L HA -0.164 4.176 4.340 0.000 0.000 0.208 99 L C 2.067 178.954 176.870 0.027 0.000 1.071 99 L CA 1.838 56.694 54.840 0.027 0.000 0.745 99 L CB -0.700 41.377 42.059 0.031 0.000 0.892 99 L HN 0.048 nan 8.230 nan 0.000 0.431 100 K N -0.548 119.868 120.400 0.026 0.000 2.152 100 K HA -0.145 4.175 4.320 0.000 0.000 0.206 100 K C 1.559 178.172 176.600 0.021 0.000 1.048 100 K CA 1.189 57.490 56.287 0.024 0.000 0.933 100 K CB -0.157 32.358 32.500 0.024 0.000 0.721 100 K HN 0.301 nan 8.250 nan 0.000 0.447 101 N N 1.006 119.719 118.700 0.021 0.000 2.571 101 N HA -0.091 4.649 4.740 0.000 0.000 0.189 101 N C 0.583 176.109 175.510 0.027 0.000 1.154 101 N CA 0.746 53.808 53.050 0.021 0.000 0.907 101 N CB 0.243 38.742 38.487 0.020 0.000 0.977 101 N HN 0.196 nan 8.380 nan 0.000 0.449 102 E N -0.499 119.718 120.200 0.030 0.000 2.463 102 E HA 0.157 4.507 4.350 0.000 0.000 0.193 102 E C 0.875 177.484 176.600 0.015 0.000 1.041 102 E CA -0.174 56.251 56.400 0.041 0.000 0.879 102 E CB 0.159 29.893 29.700 0.057 0.000 0.997 102 E HN 0.324 nan 8.360 nan 0.000 0.478 103 G N 1.236 110.041 108.800 0.007 0.000 2.143 103 G HA2 -0.289 3.671 3.960 0.000 0.000 0.249 103 G HA3 -0.289 3.671 3.960 0.000 0.000 0.249 103 G C 0.480 175.372 174.900 -0.014 0.000 0.981 103 G CA 0.278 45.373 45.100 -0.008 0.000 0.665 103 G HN 0.486 nan 8.290 nan 0.000 0.528 104 A N -0.415 122.405 122.820 -0.000 0.000 2.279 104 A HA 0.818 5.138 4.320 0.000 0.000 0.303 104 A C 0.555 178.156 177.584 0.028 0.000 1.108 104 A CA 0.605 52.646 52.037 0.005 0.000 0.830 104 A CB 0.790 19.801 19.000 0.017 0.000 1.106 104 A HN 0.651 nan 8.150 nan 0.000 0.493 105 T N 1.110 115.693 114.554 0.049 0.000 2.806 105 T HA 0.475 4.825 4.350 0.000 0.000 0.290 105 T C -0.420 174.329 174.700 0.081 0.000 0.966 105 T CA -0.081 62.063 62.100 0.074 0.000 1.060 105 T CB 0.735 69.673 68.868 0.116 0.000 0.927 105 T HN 0.397 nan 8.240 nan 0.000 0.485 106 V N 3.751 123.706 119.914 0.069 0.000 2.357 106 V HA 0.357 4.477 4.120 0.000 0.000 0.284 106 V C 0.040 176.175 176.094 0.068 0.000 1.018 106 V CA -0.788 61.553 62.300 0.067 0.000 0.841 106 V CB 1.491 33.345 31.823 0.052 0.000 0.991 106 V HN 0.753 nan 8.190 nan 0.000 0.437 107 E N 3.821 124.067 120.200 0.076 0.000 2.014 107 E HA 0.362 4.713 4.350 0.000 0.000 0.275 107 E C -0.708 175.925 176.600 0.055 0.000 0.997 107 E CA -0.162 56.279 56.400 0.068 0.000 0.804 107 E CB 1.187 30.934 29.700 0.080 0.000 1.090 107 E HN 0.483 nan 8.360 nan 0.000 0.401 108 V N 5.638 125.578 119.914 0.044 0.000 2.389 108 V HA 0.166 4.286 4.120 0.000 0.000 0.264 108 V C 0.581 176.693 176.094 0.031 0.000 1.049 108 V CA -0.273 62.049 62.300 0.037 0.000 0.932 108 V CB 0.904 32.746 31.823 0.031 0.000 1.011 108 V HN 0.499 nan 8.190 nan 0.000 0.475 109 V N 4.922 124.854 119.914 0.029 0.000 3.842 109 V HA 0.759 4.879 4.120 0.000 0.000 0.281 109 V C 1.283 177.388 176.094 0.019 0.000 1.228 109 V CA 0.459 62.772 62.300 0.023 0.000 0.897 109 V CB 1.763 33.599 31.823 0.022 0.000 1.257 109 V HN 0.873 nan 8.190 nan 0.000 0.451 110 G N -0.362 108.446 108.800 0.014 0.000 2.486 110 G HA2 0.147 4.107 3.960 0.000 0.000 0.272 110 G HA3 0.147 4.107 3.960 0.000 0.000 0.272 110 G C 0.517 175.425 174.900 0.014 0.000 1.426 110 G CA 0.560 45.667 45.100 0.012 0.000 1.058 110 G HN 0.887 nan 8.290 nan 0.000 0.531 111 E N -1.698 118.509 120.200 0.012 0.000 2.400 111 E HA 0.120 4.470 4.350 0.000 0.000 0.195 111 E C 0.874 177.481 176.600 0.012 0.000 1.012 111 E CA 0.002 56.410 56.400 0.013 0.000 0.875 111 E CB 0.038 29.745 29.700 0.012 0.000 0.859 111 E HN 0.304 nan 8.360 nan 0.000 0.498 112 M N 1.767 121.373 119.600 0.010 0.000 2.156 112 M HA 0.098 4.578 4.480 0.000 0.000 0.345 112 M C 0.111 176.416 176.300 0.007 0.000 1.398 112 M CA -0.568 54.736 55.300 0.008 0.000 1.148 112 M CB 1.179 33.783 32.600 0.006 0.000 1.663 112 M HN 0.100 nan 8.290 nan 0.000 0.464 113 L N 2.596 123.823 121.223 0.006 0.000 2.064 113 L HA -0.289 4.052 4.340 0.000 0.000 0.216 113 L C 1.901 178.772 176.870 0.001 0.000 1.077 113 L CA 1.944 56.786 54.840 0.004 0.000 0.766 113 L CB -0.922 41.135 42.059 -0.004 0.000 0.890 113 L HN 0.684 nan 8.230 nan 0.000 0.435 114 D N -0.925 119.474 120.400 -0.002 0.000 2.182 114 D HA -0.230 4.411 4.640 0.000 0.000 0.201 114 D C 2.048 178.345 176.300 -0.005 0.000 0.986 114 D CA 1.200 55.197 54.000 -0.005 0.000 0.847 114 D CB 0.178 40.976 40.800 -0.003 0.000 0.942 114 D HN 0.537 nan 8.370 nan 0.000 0.467 115 E N 0.614 120.813 120.200 -0.001 0.000 2.038 115 E HA -0.183 4.167 4.350 0.000 0.000 0.195 115 E C 2.118 178.718 176.600 -0.000 0.000 1.000 115 E CA 1.026 57.424 56.400 -0.002 0.000 0.803 115 E CB 0.036 29.737 29.700 0.002 0.000 0.750 115 E HN 0.149 nan 8.360 nan 0.000 0.448 116 A N 1.076 123.903 122.820 0.011 0.000 1.883 116 A HA -0.210 4.110 4.320 0.000 0.000 0.217 116 A C 2.169 179.764 177.584 0.018 0.000 1.186 116 A CA 1.528 53.579 52.037 0.024 0.000 0.624 116 A CB -0.728 18.294 19.000 0.037 0.000 0.822 116 A HN 0.311 nan 8.150 nan 0.000 0.444 117 I N -0.465 120.112 120.570 0.012 0.000 2.127 117 I HA -0.331 3.840 4.170 0.000 0.000 0.241 117 I C 2.844 178.910 176.117 -0.084 0.000 1.075 117 I CA 1.705 63.002 61.300 -0.006 0.000 1.334 117 I CB -0.546 37.460 38.000 0.009 0.000 1.040 117 I HN 0.467 nan 8.210 nan 0.000 0.405 118 Q N 0.113 119.876 119.800 -0.061 0.000 2.119 118 Q HA -0.222 4.118 4.340 0.000 0.000 0.201 118 Q C 2.300 178.249 176.000 -0.085 0.000 0.972 118 Q CA 1.268 57.024 55.803 -0.078 0.000 0.847 118 Q CB -0.321 28.388 28.738 -0.048 0.000 0.903 118 Q HN 0.395 nan 8.270 nan 0.000 0.433 119 L N 1.160 122.350 121.223 -0.054 0.000 2.012 119 L HA -0.156 4.184 4.340 0.000 0.000 0.210 119 L C 2.254 179.090 176.870 -0.056 0.000 1.073 119 L CA 2.228 57.043 54.840 -0.043 0.000 0.748 119 L CB -1.044 41.009 42.059 -0.010 0.000 0.891 119 L HN 0.121 nan 8.230 nan 0.000 0.431 120 A N -0.356 122.428 122.820 -0.061 0.000 1.873 120 A HA -0.296 4.024 4.320 0.000 0.000 0.218 120 A C 2.358 179.811 177.584 -0.218 0.000 1.193 120 A CA 2.414 54.404 52.037 -0.079 0.000 0.629 120 A CB -0.685 18.271 19.000 -0.073 0.000 0.826 120 A HN 0.556 nan 8.150 nan 0.000 0.447 121 K N -0.578 119.597 120.400 -0.375 0.000 2.097 121 K HA -0.070 4.250 4.320 0.000 0.000 0.206 121 K C 2.331 178.829 176.600 -0.170 0.000 1.049 121 K CA 1.073 57.148 56.287 -0.353 0.000 0.933 121 K CB -0.341 31.967 32.500 -0.319 0.000 0.717 121 K HN 0.474 nan 8.250 nan 0.000 0.442 122 A N 1.587 124.326 122.820 -0.135 0.000 1.877 122 A HA -0.146 4.174 4.320 0.000 0.000 0.216 122 A C 2.139 179.639 177.584 -0.139 0.000 1.186 122 A CA 1.247 53.215 52.037 -0.115 0.000 0.620 122 A CB -0.689 18.253 19.000 -0.098 0.000 0.822 122 A HN 0.161 nan 8.150 nan 0.000 0.443 123 L N -0.684 120.464 121.223 -0.125 0.000 2.079 123 L HA -0.250 4.090 4.340 0.000 0.000 0.210 123 L C 2.704 179.462 176.870 -0.186 0.000 1.081 123 L CA 1.984 56.708 54.840 -0.193 0.000 0.752 123 L CB -0.475 41.584 42.059 0.000 0.000 0.896 123 L HN 0.649 nan 8.230 nan 0.000 0.433 124 E N 0.695 120.893 120.200 -0.004 0.000 2.047 124 E HA -0.290 4.060 4.350 0.000 0.000 0.191 124 E C 2.240 178.822 176.600 -0.030 0.000 0.987 124 E CA 1.399 57.848 56.400 0.081 0.000 0.799 124 E CB 0.041 29.798 29.700 0.096 0.000 0.752 124 E HN 0.313 nan 8.360 nan 0.000 0.449 125 K N 0.088 120.444 120.400 -0.072 0.000 2.147 125 K HA -0.137 4.183 4.320 0.000 0.000 0.205 125 K C 1.622 178.148 176.600 -0.123 0.000 1.049 125 K CA 1.576 57.816 56.287 -0.078 0.000 0.936 125 K CB 0.025 32.481 32.500 -0.072 0.000 0.722 125 K HN 0.017 nan 8.250 nan 0.000 0.446 126 N N 0.481 119.068 118.700 -0.189 0.000 2.463 126 N HA 0.010 4.750 4.740 0.000 0.000 0.181 126 N C -0.862 174.455 175.510 -0.321 0.000 1.078 126 N CA 0.318 53.230 53.050 -0.229 0.000 0.902 126 N CB 0.334 38.678 38.487 -0.239 0.000 0.970 126 N HN 0.135 nan 8.380 nan 0.000 0.451 127 N N 0.564 119.000 118.700 -0.440 0.000 2.442 127 N HA 0.289 5.029 4.740 0.000 0.000 0.274 127 N C -2.862 172.487 175.510 -0.269 0.000 1.002 127 N CA -1.292 51.407 53.050 -0.586 0.000 0.910 127 N CB 1.936 39.497 38.487 -1.542 0.000 1.244 127 N HN -0.081 nan 8.380 nan 0.000 0.492 128 P HA 0.101 nan 4.420 nan 0.000 0.263 128 P C 0.928 178.305 177.300 0.129 0.000 1.195 128 P CA 0.711 63.814 63.100 0.004 0.000 0.762 128 P CB 0.459 32.154 31.700 -0.007 0.000 0.799 129 G N 1.166 110.046 108.800 0.133 0.000 2.175 129 G HA2 -0.202 3.759 3.960 0.000 0.000 0.244 129 G HA3 -0.202 3.759 3.960 0.000 0.000 0.244 129 G C -0.472 174.533 174.900 0.174 0.000 0.982 129 G CA -0.733 44.448 45.100 0.136 0.000 0.641 129 G HN 0.331 nan 8.290 nan 0.000 0.527 130 W N 0.418 121.666 121.300 -0.086 0.000 2.272 130 W HA 0.616 5.276 4.660 0.000 0.000 0.318 130 W C 0.245 176.717 176.519 -0.078 0.000 1.255 130 W CA -0.672 56.619 57.345 -0.090 0.000 1.200 130 W CB 1.290 30.696 29.460 -0.090 0.000 1.170 130 W HN 0.136 nan 8.180 nan 0.000 0.549 131 V N 4.718 124.637 119.914 0.009 0.000 2.487 131 V HA 0.212 4.333 4.120 0.000 0.000 0.298 131 V C -0.972 175.250 176.094 0.215 0.000 1.028 131 V CA -1.484 60.850 62.300 0.058 0.000 0.860 131 V CB 1.284 33.057 31.823 -0.083 0.000 0.991 131 V HN 0.369 nan 8.190 nan 0.000 0.427 132 Y N 5.508 125.873 120.300 0.108 0.000 2.425 132 Y HA 0.472 5.022 4.550 0.000 0.000 0.347 132 Y C 0.042 176.018 175.900 0.127 0.000 0.976 132 Y CA -0.902 57.274 58.100 0.127 0.000 1.190 132 Y CB 0.762 39.286 38.460 0.107 0.000 1.136 132 Y HN 0.445 nan 8.280 nan 0.000 0.517 133 I N 6.235 126.734 120.570 -0.117 0.000 2.308 133 I HA 0.053 4.223 4.170 0.000 0.000 0.293 133 I C 0.072 175.893 176.117 -0.492 0.000 1.078 133 I CA 0.242 61.428 61.300 -0.189 0.000 1.292 133 I CB 0.435 38.411 38.000 -0.039 0.000 1.423 133 I HN 0.557 nan 8.210 nan 0.000 0.493 134 S N 8.817 124.248 115.700 -0.448 0.000 2.542 134 S HA 0.451 4.921 4.470 0.000 0.000 0.245 134 S C -1.674 172.908 174.600 -0.031 0.000 1.325 134 S CA -1.222 56.762 58.200 -0.359 0.000 1.176 134 S CB 0.958 63.900 63.200 -0.430 0.000 1.045 134 S HN 0.267 nan 8.310 nan 0.000 0.481 135 P HA -0.043 nan 4.420 nan 0.000 0.221 135 P C 0.990 178.541 177.300 0.418 0.000 1.145 135 P CA 0.560 63.796 63.100 0.226 0.000 0.795 135 P CB -0.000 31.837 31.700 0.228 0.000 0.775 136 F N 1.565 121.631 119.950 0.194 0.000 2.171 136 F HA -0.188 4.339 4.527 0.000 0.000 0.300 136 F C 0.775 176.760 175.800 0.309 0.000 1.090 136 F CA 1.743 59.876 58.000 0.221 0.000 1.293 136 F CB 0.044 39.131 39.000 0.145 0.000 1.013 136 F HN -0.004 nan 8.300 nan 0.000 0.486 137 D N -2.789 117.784 120.400 0.288 0.000 2.539 137 D HA 0.085 4.725 4.640 0.000 0.000 0.232 137 D C -0.572 175.748 176.300 0.034 0.000 1.256 137 D CA -0.215 53.895 54.000 0.184 0.000 0.810 137 D CB -0.522 40.402 40.800 0.206 0.000 1.090 137 D HN 0.036 nan 8.370 nan 0.000 0.519 138 D N 1.880 122.220 120.400 -0.099 0.000 2.467 138 D HA 0.151 4.791 4.640 0.000 0.000 0.220 138 D C -1.313 174.416 176.300 -0.951 0.000 1.103 138 D CA -2.331 51.462 54.000 -0.346 0.000 0.886 138 D CB 1.733 42.404 40.800 -0.215 0.000 1.025 138 D HN -0.096 nan 8.370 nan 0.000 0.514 139 P HA -0.180 nan 4.420 nan 0.000 0.220 139 P C 1.591 178.297 177.300 -0.990 0.000 1.144 139 P CA 0.276 62.234 63.100 -1.903 0.000 0.800 139 P CB 0.588 31.716 31.700 -0.954 0.000 0.772 140 L N -0.522 120.346 121.223 -0.591 0.000 2.083 140 L HA -0.112 4.228 4.340 0.000 0.000 0.209 140 L C 2.704 179.389 176.870 -0.308 0.000 1.083 140 L CA 1.500 56.149 54.840 -0.318 0.000 0.752 140 L CB -1.267 40.678 42.059 -0.190 0.000 0.899 140 L HN -0.079 nan 8.230 nan 0.000 0.433 141 I N -2.016 118.293 120.570 -0.436 0.000 2.252 141 I HA -0.294 3.876 4.170 0.000 0.000 0.245 141 I C 2.158 178.015 176.117 -0.433 0.000 1.102 141 I CA 0.908 62.002 61.300 -0.343 0.000 1.385 141 I CB -0.462 37.403 38.000 -0.225 0.000 1.064 141 I HN 0.359 nan 8.210 nan 0.000 0.414 142 W N 1.450 122.587 121.300 -0.272 0.000 2.358 142 W HA -0.117 4.543 4.660 0.000 0.000 0.303 142 W C 2.359 178.749 176.519 -0.216 0.000 1.208 142 W CA 0.550 57.749 57.345 -0.243 0.000 1.274 142 W CB -1.518 27.924 29.460 -0.029 0.000 1.138 142 W HN 0.241 nan 8.180 nan 0.000 0.515 143 E N -0.115 120.091 120.200 0.010 0.000 2.160 143 E HA -0.130 4.220 4.350 0.000 0.000 0.195 143 E C 2.473 179.014 176.600 -0.098 0.000 0.991 143 E CA 1.295 57.683 56.400 -0.021 0.000 0.810 143 E CB -0.641 29.026 29.700 -0.055 0.000 0.742 143 E HN 0.279 nan 8.360 nan 0.000 0.466 144 G N 0.175 108.872 108.800 -0.172 0.000 2.534 144 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 144 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 144 G C 1.067 175.915 174.900 -0.086 0.000 1.128 144 G CA 0.359 45.348 45.100 -0.185 0.000 0.784 144 G HN 0.263 nan 8.290 nan 0.000 0.542 145 H N -0.154 118.940 119.070 0.040 0.000 2.502 145 H HA 0.036 4.592 4.556 0.000 0.000 0.283 145 H C 2.650 177.972 175.328 -0.009 0.000 1.015 145 H CA 0.974 57.062 56.048 0.067 0.000 1.298 145 H CB -0.646 29.241 29.762 0.208 0.000 1.411 145 H HN 0.178 nan 8.280 nan 0.000 0.556 146 T N 0.975 115.574 114.554 0.076 0.000 2.751 146 T HA -0.228 4.123 4.350 0.000 0.000 0.268 146 T C 2.319 177.001 174.700 -0.030 0.000 1.045 146 T CA 1.974 64.077 62.100 0.005 0.000 1.142 146 T CB -0.224 68.622 68.868 -0.037 0.000 0.851 146 T HN 0.666 nan 8.240 nan 0.000 0.474 147 S N 0.970 116.631 115.700 -0.065 0.000 2.402 147 S HA -0.123 4.347 4.470 0.000 0.000 0.233 147 S C 1.978 176.567 174.600 -0.018 0.000 1.030 147 S CA 1.366 59.527 58.200 -0.064 0.000 1.003 147 S CB -0.856 62.239 63.200 -0.175 0.000 0.813 147 S HN 0.610 nan 8.310 nan 0.000 0.477 148 L N 1.062 122.279 121.223 -0.010 0.000 2.012 148 L HA -0.094 4.247 4.340 0.000 0.000 0.210 148 L C 2.497 179.380 176.870 0.022 0.000 1.073 148 L CA 1.687 56.540 54.840 0.021 0.000 0.748 148 L CB -0.396 41.675 42.059 0.021 0.000 0.891 148 L HN 0.269 nan 8.230 nan 0.000 0.431 149 V N -0.128 119.788 119.914 0.003 0.000 2.453 149 V HA -0.254 3.866 4.120 0.000 0.000 0.247 149 V C 2.478 178.522 176.094 -0.083 0.000 1.048 149 V CA 1.818 64.112 62.300 -0.010 0.000 1.049 149 V CB -0.498 31.310 31.823 -0.025 0.000 0.672 149 V HN 0.442 nan 8.190 nan 0.000 0.457 150 K N -0.049 120.300 120.400 -0.085 0.000 2.063 150 K HA -0.239 4.081 4.320 0.000 0.000 0.208 150 K C 2.138 178.698 176.600 -0.068 0.000 1.048 150 K CA 1.848 58.069 56.287 -0.111 0.000 0.928 150 K CB -0.197 32.262 32.500 -0.069 0.000 0.713 150 K HN 0.535 nan 8.250 nan 0.000 0.442 151 E N 0.833 121.029 120.200 -0.007 0.000 2.077 151 E HA -0.166 4.184 4.350 0.000 0.000 0.193 151 E C 2.030 178.656 176.600 0.043 0.000 0.989 151 E CA 0.980 57.396 56.400 0.027 0.000 0.800 151 E CB -0.061 29.673 29.700 0.058 0.000 0.746 151 E HN 0.220 nan 8.360 nan 0.000 0.452 152 L N 0.771 122.036 121.223 0.070 0.000 2.046 152 L HA -0.218 4.123 4.340 0.000 0.000 0.208 152 L C 2.516 179.520 176.870 0.225 0.000 1.077 152 L CA 1.088 56.034 54.840 0.176 0.000 0.747 152 L CB -0.419 41.811 42.059 0.286 0.000 0.896 152 L HN 0.056 nan 8.230 nan 0.000 0.432 153 K N 1.366 121.749 120.400 -0.028 0.000 2.063 153 K HA -0.235 4.086 4.320 0.000 0.000 0.208 153 K C 1.888 178.501 176.600 0.021 0.000 1.048 153 K CA 2.025 58.188 56.287 -0.206 0.000 0.928 153 K CB -0.177 31.991 32.500 -0.553 0.000 0.713 153 K HN 0.562 nan 8.250 nan 0.000 0.442 154 E N -1.681 118.519 120.200 0.000 0.000 2.427 154 E HA -0.050 4.300 4.350 0.000 0.000 0.196 154 E C 1.044 177.674 176.600 0.049 0.000 1.028 154 E CA 1.206 57.618 56.400 0.022 0.000 0.864 154 E CB 0.076 29.777 29.700 0.002 0.000 0.813 154 E HN 0.162 nan 8.360 nan 0.000 0.514 155 T N 0.769 115.366 114.554 0.072 0.000 3.046 155 T HA 0.203 4.553 4.350 0.000 0.000 0.242 155 T C 0.671 175.416 174.700 0.074 0.000 1.018 155 T CA -0.172 61.960 62.100 0.054 0.000 1.131 155 T CB 0.100 68.986 68.868 0.030 0.000 0.904 155 T HN 0.029 nan 8.240 nan 0.000 0.459 156 L N 2.655 123.970 121.223 0.154 0.000 2.416 156 L HA 0.179 4.519 4.340 0.000 0.000 0.272 156 L C 1.813 178.784 176.870 0.169 0.000 1.161 156 L CA -0.435 54.506 54.840 0.169 0.000 0.845 156 L CB 0.979 43.187 42.059 0.248 0.000 1.119 156 L HN 0.299 nan 8.230 nan 0.000 0.464 157 S N 1.575 117.345 115.700 0.118 0.000 2.395 157 S HA 0.100 4.570 4.470 0.000 0.000 0.225 157 S C 0.686 175.348 174.600 0.103 0.000 1.027 157 S CA 0.295 58.554 58.200 0.099 0.000 0.965 157 S CB 0.095 63.336 63.200 0.069 0.000 0.812 157 S HN 0.678 nan 8.310 nan 0.000 0.482 158 A N 1.823 124.685 122.820 0.070 0.000 2.401 158 A HA 0.624 4.944 4.320 0.000 0.000 0.310 158 A C -0.294 177.195 177.584 -0.158 0.000 1.075 158 A CA -1.146 50.888 52.037 -0.004 0.000 0.746 158 A CB 0.961 19.946 19.000 -0.026 0.000 1.277 158 A HN 0.493 nan 8.150 nan 0.000 0.425 159 K N 2.839 123.014 120.400 -0.374 0.000 2.489 159 K HA 0.251 4.571 4.320 0.000 0.000 0.278 159 K C -2.278 173.938 176.600 -0.640 0.000 1.000 159 K CA -0.667 54.983 56.287 -1.062 0.000 1.012 159 K CB 0.139 31.790 32.500 -1.415 0.000 0.903 159 K HN 0.423 nan 8.250 nan 0.000 0.485 160 P HA -0.037 nan 4.420 nan 0.000 0.269 160 P C 0.520 177.663 177.300 -0.261 0.000 1.215 160 P CA -0.063 62.845 63.100 -0.320 0.000 0.780 160 P CB 1.012 32.583 31.700 -0.216 0.000 0.898 161 G N 1.368 110.047 108.800 -0.201 0.000 2.408 161 G HA2 0.167 4.127 3.960 0.000 0.000 0.217 161 G HA3 0.167 4.127 3.960 0.000 0.000 0.217 161 G C 0.469 175.294 174.900 -0.125 0.000 1.150 161 G CA 0.977 45.981 45.100 -0.161 0.000 0.776 161 G HN 0.920 nan 8.290 nan 0.000 0.542 162 A N -1.377 121.373 122.820 -0.116 0.000 2.586 162 A HA 0.635 4.955 4.320 0.000 0.000 0.290 162 A C -1.916 175.640 177.584 -0.046 0.000 1.086 162 A CA -0.472 51.526 52.037 -0.065 0.000 0.665 162 A CB 1.337 20.286 19.000 -0.086 0.000 1.279 162 A HN 0.408 nan 8.150 nan 0.000 0.423 163 I N 1.709 122.279 120.570 -0.000 0.000 2.497 163 I HA 0.493 4.663 4.170 0.000 0.000 0.284 163 I C -1.352 174.764 176.117 -0.001 0.000 1.060 163 I CA -0.511 60.794 61.300 0.009 0.000 1.071 163 I CB 1.227 39.260 38.000 0.054 0.000 1.216 163 I HN 0.375 nan 8.210 nan 0.000 0.442 164 V N 8.276 128.170 119.914 -0.033 0.000 2.432 164 V HA 0.452 4.572 4.120 0.000 0.000 0.275 164 V C -0.069 175.984 176.094 -0.067 0.000 1.043 164 V CA -0.396 61.873 62.300 -0.051 0.000 0.925 164 V CB 1.338 33.114 31.823 -0.078 0.000 0.985 164 V HN 0.612 nan 8.190 nan 0.000 0.466 165 L N 2.822 124.002 121.223 -0.072 0.000 2.415 165 L HA 0.770 5.110 4.340 0.000 0.000 0.256 165 L C -0.348 176.457 176.870 -0.109 0.000 1.010 165 L CA -0.703 54.070 54.840 -0.112 0.000 0.826 165 L CB 2.045 44.021 42.059 -0.138 0.000 1.405 165 L HN 0.357 nan 8.230 nan 0.000 0.410 166 S N 0.526 116.147 115.700 -0.132 0.000 2.411 166 S HA 0.437 4.907 4.470 0.000 0.000 0.294 166 S C 1.173 175.708 174.600 -0.109 0.000 1.115 166 S CA -0.435 57.701 58.200 -0.106 0.000 1.071 166 S CB 0.622 63.767 63.200 -0.092 0.000 0.967 166 S HN 0.578 nan 8.310 nan 0.000 0.488 167 V N 6.117 125.979 119.914 -0.086 0.000 2.278 167 V HA -0.089 4.031 4.120 0.000 0.000 0.251 167 V C 2.217 178.278 176.094 -0.055 0.000 1.062 167 V CA 2.003 64.255 62.300 -0.081 0.000 1.038 167 V CB -2.088 29.692 31.823 -0.072 0.000 0.646 167 V HN 1.258 nan 8.190 nan 0.000 0.447 168 G N -0.217 108.567 108.800 -0.025 0.000 2.611 168 G HA2 -0.305 3.655 3.960 0.000 0.000 0.301 168 G HA3 -0.305 3.655 3.960 0.000 0.000 0.301 168 G C 0.934 175.855 174.900 0.036 0.000 1.233 168 G CA 0.324 45.437 45.100 0.022 0.000 0.993 168 G HN 1.074 nan 8.290 nan 0.000 0.553 169 G N -0.470 108.377 108.800 0.079 0.000 2.650 169 G HA2 0.455 4.415 3.960 0.000 0.000 0.214 169 G HA3 0.455 4.415 3.960 0.000 0.000 0.214 169 G C 1.768 176.678 174.900 0.016 0.000 1.136 169 G CA 1.857 47.014 45.100 0.095 0.000 0.789 169 G HN 2.566 nan 8.290 nan 0.000 0.536 170 G N -1.053 107.730 108.800 -0.029 0.000 2.307 170 G HA2 -0.148 3.812 3.960 0.000 0.000 0.210 170 G HA3 -0.148 3.812 3.960 0.000 0.000 0.210 170 G C 1.462 176.249 174.900 -0.188 0.000 1.005 170 G CA 0.651 45.666 45.100 -0.143 0.000 0.634 170 G HN 0.965 nan 8.290 nan 0.000 0.496 171 G N 0.978 109.743 108.800 -0.059 0.000 2.476 171 G HA2 -0.023 3.937 3.960 0.000 0.000 0.218 171 G HA3 -0.023 3.937 3.960 0.000 0.000 0.218 171 G C 1.809 176.820 174.900 0.185 0.000 1.164 171 G CA 1.854 47.013 45.100 0.098 0.000 0.768 171 G HN 1.120 nan 8.290 nan 0.000 0.560 172 L N 0.043 121.278 121.223 0.021 0.000 2.042 172 L HA 0.017 4.358 4.340 0.000 0.000 0.210 172 L C 2.552 179.303 176.870 -0.199 0.000 1.076 172 L CA 1.667 56.295 54.840 -0.354 0.000 0.749 172 L CB -0.520 41.023 42.059 -0.861 0.000 0.893 172 L HN 0.230 nan 8.230 nan 0.000 0.432 173 L N -0.819 120.309 121.223 -0.158 0.000 1.994 173 L HA -0.230 4.110 4.340 0.000 0.000 0.208 173 L C 2.547 179.350 176.870 -0.112 0.000 1.071 173 L CA 2.134 56.897 54.840 -0.128 0.000 0.745 173 L CB -1.105 40.884 42.059 -0.115 0.000 0.892 173 L HN 0.389 nan 8.230 nan 0.000 0.431 174 C N 0.224 119.439 119.300 -0.142 0.000 2.413 174 C HA -0.110 4.350 4.460 0.000 0.000 0.276 174 C C 2.777 177.774 174.990 0.010 0.000 1.248 174 C CA 0.759 59.706 59.018 -0.119 0.000 1.742 174 C CB -2.088 25.464 27.740 -0.313 0.000 2.017 174 C HN 0.781 nan 8.230 nan 0.000 0.481 175 G N -0.051 108.808 108.800 0.099 0.000 2.422 175 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 175 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 175 G C 1.650 176.578 174.900 0.047 0.000 1.146 175 G CA 1.186 46.382 45.100 0.160 0.000 0.769 175 G HN 0.422 nan 8.290 nan 0.000 0.547 176 V N 0.681 120.582 119.914 -0.022 0.000 2.453 176 V HA -0.142 3.978 4.120 0.000 0.000 0.247 176 V C 3.014 179.051 176.094 -0.095 0.000 1.048 176 V CA 1.640 63.908 62.300 -0.053 0.000 1.049 176 V CB 0.118 31.894 31.823 -0.078 0.000 0.672 176 V HN 0.367 nan 8.190 nan 0.000 0.457 177 V N -0.858 118.960 119.914 -0.160 0.000 2.453 177 V HA -0.252 3.868 4.120 0.000 0.000 0.247 177 V C 2.143 178.150 176.094 -0.146 0.000 1.048 177 V CA 2.011 64.129 62.300 -0.304 0.000 1.049 177 V CB -0.537 31.038 31.823 -0.413 0.000 0.672 177 V HN 0.570 nan 8.190 nan 0.000 0.457 178 Q N 0.656 120.420 119.800 -0.059 0.000 2.170 178 Q HA -0.024 4.316 4.340 0.000 0.000 0.203 178 Q C 2.242 178.228 176.000 -0.023 0.000 0.976 178 Q CA 1.798 57.593 55.803 -0.014 0.000 0.858 178 Q CB -0.529 28.229 28.738 0.034 0.000 0.907 178 Q HN 0.794 nan 8.270 nan 0.000 0.433 179 G N 0.115 108.897 108.800 -0.029 0.000 2.396 179 G HA2 -0.176 3.784 3.960 0.000 0.000 0.214 179 G HA3 -0.176 3.784 3.960 0.000 0.000 0.214 179 G C 1.248 176.115 174.900 -0.055 0.000 1.166 179 G CA 0.076 45.150 45.100 -0.043 0.000 0.793 179 G HN 0.147 nan 8.290 nan 0.000 0.533 180 L N 0.820 122.031 121.223 -0.021 0.000 2.081 180 L HA -0.012 4.328 4.340 0.000 0.000 0.212 180 L C 2.907 179.805 176.870 0.047 0.000 1.080 180 L CA 1.400 56.275 54.840 0.059 0.000 0.754 180 L CB -0.701 41.408 42.059 0.084 0.000 0.893 180 L HN 0.188 nan 8.230 nan 0.000 0.433 181 R N -0.295 120.214 120.500 0.015 0.000 2.061 181 R HA -0.150 4.191 4.340 0.000 0.000 0.230 181 R C 1.953 178.244 176.300 -0.015 0.000 1.140 181 R CA 1.575 57.691 56.100 0.027 0.000 0.940 181 R CB -0.449 29.865 30.300 0.023 0.000 0.839 181 R HN 0.565 nan 8.270 nan 0.000 0.429 182 E N 0.473 120.648 120.200 -0.043 0.000 2.409 182 E HA -0.105 4.245 4.350 0.000 0.000 0.198 182 E C 1.513 178.041 176.600 -0.119 0.000 1.024 182 E CA 0.810 57.172 56.400 -0.064 0.000 0.861 182 E CB 0.020 29.685 29.700 -0.058 0.000 0.788 182 E HN 0.130 nan 8.360 nan 0.000 0.521 183 V N 0.574 120.377 119.914 -0.186 0.000 3.506 183 V HA 0.131 4.251 4.120 0.000 0.000 0.263 183 V C 1.435 177.300 176.094 -0.381 0.000 1.203 183 V CA 1.035 63.117 62.300 -0.363 0.000 1.133 183 V CB 0.306 31.772 31.823 -0.594 0.000 0.802 183 V HN 0.596 nan 8.190 nan 0.000 0.459 184 G N -1.012 107.691 108.800 -0.162 0.000 2.141 184 G HA2 -0.224 3.736 3.960 0.000 0.000 0.231 184 G HA3 -0.224 3.736 3.960 0.000 0.000 0.231 184 G C -0.058 174.967 174.900 0.208 0.000 0.984 184 G CA 0.023 45.115 45.100 -0.013 0.000 0.660 184 G HN 0.430 nan 8.290 nan 0.000 0.525 185 W N 2.174 123.501 121.300 0.045 0.000 2.637 185 W HA 0.392 5.052 4.660 0.000 0.000 0.420 185 W C 1.391 177.968 176.519 0.095 0.000 0.766 185 W CA -0.483 56.896 57.345 0.057 0.000 2.499 185 W CB -0.292 29.201 29.460 0.055 0.000 1.395 185 W HN 0.535 nan 8.180 nan 0.000 0.802 186 E N 0.538 120.906 120.200 0.280 0.000 2.396 186 E HA -0.217 4.133 4.350 0.000 0.000 0.200 186 E C 0.669 177.374 176.600 0.175 0.000 1.023 186 E CA 1.604 58.154 56.400 0.249 0.000 0.857 186 E CB -0.339 29.453 29.700 0.154 0.000 0.775 186 E HN 0.330 nan 8.360 nan 0.000 0.525 187 D N 0.582 121.054 120.400 0.120 0.000 2.407 187 D HA 0.017 4.657 4.640 0.000 0.000 0.208 187 D C 0.478 176.772 176.300 -0.010 0.000 1.083 187 D CA -0.346 53.651 54.000 -0.006 0.000 0.844 187 D CB -0.153 40.643 40.800 -0.006 0.000 0.967 187 D HN -0.043 nan 8.370 nan 0.000 0.506 188 V N 4.121 124.091 119.914 0.093 0.000 2.425 188 V HA 0.141 4.261 4.120 0.000 0.000 0.276 188 V C -1.826 174.349 176.094 0.135 0.000 1.017 188 V CA -0.989 61.357 62.300 0.076 0.000 1.062 188 V CB 0.223 32.106 31.823 0.099 0.000 0.997 188 V HN 0.142 nan 8.190 nan 0.000 0.476 189 P HA 0.211 nan 4.420 nan 0.000 0.268 189 P C -0.588 176.838 177.300 0.209 0.000 1.205 189 P CA 0.030 63.223 63.100 0.154 0.000 0.771 189 P CB 1.113 32.966 31.700 0.254 0.000 0.858 190 I N 3.831 124.561 120.570 0.266 0.000 2.362 190 I HA 0.329 4.499 4.170 0.000 0.000 0.289 190 I C 0.594 176.851 176.117 0.233 0.000 0.994 190 I CA -0.906 60.519 61.300 0.207 0.000 1.158 190 I CB 1.323 39.433 38.000 0.184 0.000 1.315 190 I HN 0.143 nan 8.210 nan 0.000 0.451 191 I N 6.387 127.042 120.570 0.141 0.000 2.282 191 I HA 0.285 4.456 4.170 0.000 0.000 0.290 191 I C 0.599 176.754 176.117 0.064 0.000 1.090 191 I CA -0.258 61.114 61.300 0.121 0.000 1.231 191 I CB 0.897 38.896 38.000 -0.002 0.000 1.434 191 I HN 0.591 nan 8.210 nan 0.000 0.487 192 A N 8.544 131.417 122.820 0.089 0.000 2.415 192 A HA 0.563 4.884 4.320 0.000 0.000 0.309 192 A C 0.189 177.768 177.584 -0.009 0.000 1.356 192 A CA -0.500 51.552 52.037 0.024 0.000 0.998 192 A CB 0.062 19.082 19.000 0.033 0.000 1.145 192 A HN 0.559 nan 8.150 nan 0.000 0.545 193 M N 2.290 121.865 119.600 -0.042 0.000 2.274 193 M HA 0.427 4.907 4.480 0.000 0.000 0.344 193 M C 0.408 176.660 176.300 -0.079 0.000 1.161 193 M CA 0.117 55.377 55.300 -0.067 0.000 1.126 193 M CB 0.516 33.069 32.600 -0.079 0.000 1.522 193 M HN 0.892 nan 8.290 nan 0.000 0.461 194 E N 0.281 120.419 120.200 -0.103 0.000 2.423 194 E HA 0.615 4.965 4.350 0.000 0.000 0.280 194 E C -1.455 175.051 176.600 -0.156 0.000 1.030 194 E CA -0.898 55.443 56.400 -0.098 0.000 0.812 194 E CB 1.413 31.069 29.700 -0.073 0.000 1.313 194 E HN 0.585 nan 8.360 nan 0.000 0.456 195 T N -0.716 113.763 114.554 -0.125 0.000 2.929 195 T HA 0.540 4.891 4.350 0.000 0.000 0.284 195 T C -0.043 174.593 174.700 -0.106 0.000 1.014 195 T CA -0.727 61.269 62.100 -0.174 0.000 1.051 195 T CB 0.346 69.167 68.868 -0.079 0.000 1.028 195 T HN 0.288 nan 8.240 nan 0.000 0.485 196 F N 1.114 121.060 119.950 -0.006 0.000 2.553 196 F HA 0.481 5.008 4.527 0.000 0.000 0.356 196 F C 1.447 177.237 175.800 -0.018 0.000 1.142 196 F CA 0.293 58.285 58.000 -0.013 0.000 1.322 196 F CB -0.032 38.954 39.000 -0.024 0.000 1.126 196 F HN 0.956 nan 8.300 nan 0.000 0.599 197 G N 0.289 109.211 108.800 0.203 0.000 2.736 197 G HA2 0.539 4.499 3.960 0.000 0.000 0.229 197 G HA3 0.539 4.499 3.960 0.000 0.000 0.229 197 G C 0.294 175.180 174.900 -0.024 0.000 1.380 197 G CA -0.149 44.999 45.100 0.079 0.000 1.040 197 G HN 0.776 nan 8.290 nan 0.000 0.568 198 A N -1.785 120.930 122.820 -0.176 0.000 2.085 198 A HA 0.430 4.750 4.320 0.000 0.000 0.208 198 A C 0.684 177.934 177.584 -0.557 0.000 1.191 198 A CA 0.545 52.333 52.037 -0.415 0.000 0.799 198 A CB -0.076 18.559 19.000 -0.609 0.000 0.877 198 A HN 0.628 nan 8.150 nan 0.000 0.473 199 H N -0.723 118.301 119.070 -0.077 0.000 2.747 199 H HA 0.654 5.210 4.556 0.000 0.000 0.371 199 H C -0.347 174.865 175.328 -0.194 0.000 1.161 199 H CA -0.145 55.807 56.048 -0.160 0.000 1.167 199 H CB 1.880 31.515 29.762 -0.211 0.000 1.732 199 H HN 0.258 nan 8.280 nan 0.000 0.544 200 S N 0.757 116.370 115.700 -0.145 0.000 2.667 200 S HA 0.691 5.162 4.470 0.000 0.000 0.292 200 S C -1.085 173.288 174.600 -0.379 0.000 1.126 200 S CA -0.979 57.132 58.200 -0.149 0.000 0.881 200 S CB 1.409 64.597 63.200 -0.020 0.000 1.132 200 S HN 0.347 nan 8.310 nan 0.000 0.492 201 F N 0.024 119.963 119.950 -0.020 0.000 2.497 201 F HA 0.469 4.996 4.527 0.000 0.000 0.331 201 F C 0.521 176.285 175.800 -0.061 0.000 1.060 201 F CA -0.902 57.081 58.000 -0.030 0.000 0.989 201 F CB 0.712 39.746 39.000 0.058 0.000 1.245 201 F HN 0.594 nan 8.300 nan 0.000 0.486 202 H N 0.677 119.882 119.070 0.225 0.000 3.004 202 H HA 0.359 4.916 4.556 0.000 0.000 0.316 202 H C 0.313 175.720 175.328 0.132 0.000 1.014 202 H CA -0.050 56.080 56.048 0.137 0.000 1.454 202 H CB -0.092 29.737 29.762 0.112 0.000 1.472 202 H HN 0.730 nan 8.280 nan 0.000 0.571 203 A N 2.682 125.615 122.820 0.188 0.000 2.455 203 A HA 0.495 4.815 4.320 0.000 0.000 0.244 203 A C 0.547 178.227 177.584 0.161 0.000 1.099 203 A CA 0.342 52.468 52.037 0.148 0.000 0.786 203 A CB -0.077 18.991 19.000 0.113 0.000 1.051 203 A HN 0.858 nan 8.150 nan 0.000 0.508 204 A N -0.759 122.152 122.820 0.152 0.000 2.437 204 A HA 0.710 5.031 4.320 0.000 0.000 0.292 204 A C -0.054 177.629 177.584 0.166 0.000 1.173 204 A CA 0.097 52.236 52.037 0.171 0.000 0.785 204 A CB 0.693 19.828 19.000 0.225 0.000 1.351 204 A HN 2.218 nan 8.150 nan 0.000 0.431 205 V N -0.862 119.159 119.914 0.178 0.000 2.567 205 V HA 0.664 4.784 4.120 0.000 0.000 0.289 205 V C 0.219 176.452 176.094 0.232 0.000 1.049 205 V CA -0.015 62.377 62.300 0.155 0.000 0.969 205 V CB 1.002 32.892 31.823 0.113 0.000 0.995 205 V HN 1.118 nan 8.190 nan 0.000 0.471 206 K N 2.378 122.859 120.400 0.135 0.000 4.487 206 K HA 0.412 4.732 4.320 0.000 0.000 0.281 206 K C -0.076 176.555 176.600 0.051 0.000 1.137 206 K CA 0.012 56.357 56.287 0.096 0.000 1.838 206 K CB 0.796 33.220 32.500 -0.127 0.000 3.041 206 K HN 0.888 nan 8.250 nan 0.000 0.759 207 E N 0.372 120.556 120.200 -0.028 0.000 2.561 207 E HA 0.355 4.705 4.350 0.000 0.000 0.225 207 E C 0.080 176.670 176.600 -0.016 0.000 1.035 207 E CA -0.206 56.178 56.400 -0.026 0.000 0.904 207 E CB 1.313 30.973 29.700 -0.067 0.000 1.291 207 E HN 0.800 nan 8.360 nan 0.000 0.444 208 G N 3.201 112.005 108.800 0.006 0.000 2.906 208 G HA2 -0.239 3.721 3.960 0.000 0.000 0.196 208 G HA3 -0.239 3.721 3.960 0.000 0.000 0.196 208 G C 0.204 175.118 174.900 0.024 0.000 2.215 208 G CA 0.222 45.328 45.100 0.010 0.000 1.518 208 G HN 0.588 nan 8.290 nan 0.000 0.495 209 K N -0.852 119.566 120.400 0.030 0.000 1.646 209 K HA 0.573 4.893 4.320 0.000 0.000 0.290 209 K C -0.055 176.580 176.600 0.058 0.000 0.812 209 K CA -0.044 56.271 56.287 0.046 0.000 0.389 209 K CB -0.380 32.144 32.500 0.040 0.000 2.951 209 K HN 1.256 nan 8.250 nan 0.000 1.045 210 L N 1.292 122.551 121.223 0.060 0.000 2.492 210 L HA 0.627 4.967 4.340 0.000 0.000 0.280 210 L C 0.186 177.097 176.870 0.069 0.000 1.240 210 L CA -0.239 54.645 54.840 0.073 0.000 0.831 210 L CB 0.468 42.568 42.059 0.068 0.000 1.100 210 L HN 0.497 nan 8.230 nan 0.000 0.505 211 V N 0.224 120.192 119.914 0.090 0.000 2.885 211 V HA 0.301 4.421 4.120 0.000 0.000 0.254 211 V C -0.503 175.661 176.094 0.116 0.000 1.772 211 V CA -0.214 62.148 62.300 0.104 0.000 0.915 211 V CB 2.053 33.938 31.823 0.104 0.000 1.342 211 V HN 1.205 nan 8.190 nan 0.000 0.459 212 T N 7.083 121.694 114.554 0.095 0.000 2.806 212 T HA 0.612 4.962 4.350 0.000 0.000 0.290 212 T C 0.007 174.663 174.700 -0.074 0.000 0.966 212 T CA -0.209 61.919 62.100 0.047 0.000 1.060 212 T CB 0.790 69.691 68.868 0.055 0.000 0.927 212 T HN 0.576 nan 8.240 nan 0.000 0.485 213 L N 4.290 125.425 121.223 -0.147 0.000 2.439 213 L HA 0.356 4.696 4.340 0.000 0.000 0.261 213 L C -2.096 174.555 176.870 -0.366 0.000 1.153 213 L CA -2.389 52.179 54.840 -0.454 0.000 0.808 213 L CB -0.050 41.850 42.059 -0.266 0.000 1.126 213 L HN 0.307 nan 8.230 nan 0.000 0.460 214 P HA -0.014 nan 4.420 nan 0.000 0.265 214 P C 0.265 177.473 177.300 -0.154 0.000 1.193 214 P CA -0.066 62.872 63.100 -0.270 0.000 0.765 214 P CB 0.568 32.097 31.700 -0.285 0.000 0.823 215 K N 3.900 124.270 120.400 -0.050 0.000 2.107 215 K HA -0.202 4.118 4.320 0.000 0.000 0.211 215 K C 1.598 178.172 176.600 -0.042 0.000 1.049 215 K CA 1.553 57.858 56.287 0.030 0.000 0.927 215 K CB -0.308 32.259 32.500 0.111 0.000 0.714 215 K HN 0.371 nan 8.250 nan 0.000 0.452 216 I N 1.763 122.303 120.570 -0.050 0.000 2.399 216 I HA -0.259 3.911 4.170 0.000 0.000 0.254 216 I C 2.246 178.298 176.117 -0.109 0.000 1.146 216 I CA 2.081 63.349 61.300 -0.054 0.000 1.412 216 I CB -1.102 36.865 38.000 -0.055 0.000 1.076 216 I HN 0.471 nan 8.210 nan 0.000 0.432 217 T N -4.305 110.158 114.554 -0.151 0.000 3.031 217 T HA 0.036 4.386 4.350 0.000 0.000 0.254 217 T C 2.008 176.590 174.700 -0.197 0.000 1.060 217 T CA 0.774 62.780 62.100 -0.156 0.000 1.135 217 T CB -0.192 68.588 68.868 -0.147 0.000 0.896 217 T HN 0.092 nan 8.240 nan 0.000 0.472 218 S N 1.311 116.846 115.700 -0.276 0.000 2.383 218 S HA -0.090 4.380 4.470 0.000 0.000 0.229 218 S C 2.147 176.339 174.600 -0.679 0.000 1.030 218 S CA 1.264 59.197 58.200 -0.446 0.000 1.002 218 S CB -0.642 62.227 63.200 -0.552 0.000 0.829 218 S HN 0.475 nan 8.310 nan 0.000 0.467 219 V N 1.723 121.257 119.914 -0.634 0.000 2.379 219 V HA -0.035 4.085 4.120 0.000 0.000 0.245 219 V C 2.264 178.248 176.094 -0.183 0.000 1.044 219 V CA 1.796 63.838 62.300 -0.431 0.000 1.036 219 V CB -0.997 30.714 31.823 -0.186 0.000 0.664 219 V HN 0.435 nan 8.190 nan 0.000 0.453 220 A N -0.112 122.629 122.820 -0.132 0.000 1.933 220 A HA -0.232 4.088 4.320 0.000 0.000 0.218 220 A C 2.379 179.923 177.584 -0.067 0.000 1.175 220 A CA 2.193 54.188 52.037 -0.070 0.000 0.628 220 A CB -0.654 18.294 19.000 -0.086 0.000 0.814 220 A HN 0.671 nan 8.150 nan 0.000 0.444 221 K N -0.356 119.985 120.400 -0.097 0.000 2.062 221 K HA -0.007 4.313 4.320 0.000 0.000 0.205 221 K C 2.108 178.677 176.600 -0.052 0.000 1.051 221 K CA 1.078 57.326 56.287 -0.065 0.000 0.941 221 K CB -0.313 32.150 32.500 -0.062 0.000 0.719 221 K HN 0.337 nan 8.250 nan 0.000 0.440 222 A N 0.938 123.706 122.820 -0.087 0.000 2.019 222 A HA -0.063 4.257 4.320 0.000 0.000 0.219 222 A C 1.885 179.471 177.584 0.002 0.000 1.164 222 A CA 1.132 53.151 52.037 -0.030 0.000 0.644 222 A CB -0.287 18.693 19.000 -0.032 0.000 0.805 222 A HN 0.338 nan 8.150 nan 0.000 0.449 223 L N -1.911 119.309 121.223 -0.004 0.000 2.556 223 L HA 0.250 4.590 4.340 0.000 0.000 0.226 223 L C 1.531 178.414 176.870 0.021 0.000 1.089 223 L CA 0.395 55.249 54.840 0.023 0.000 0.864 223 L CB -0.261 41.825 42.059 0.044 0.000 1.067 223 L HN 0.491 nan 8.230 nan 0.000 0.477 224 G N 1.891 110.695 108.800 0.006 0.000 2.323 224 G HA2 -0.247 3.713 3.960 0.000 0.000 0.292 224 G HA3 -0.247 3.713 3.960 0.000 0.000 0.292 224 G C -0.154 174.757 174.900 0.019 0.000 1.040 224 G CA 0.657 45.762 45.100 0.007 0.000 0.942 224 G HN 0.196 nan 8.290 nan 0.000 0.506 225 V N -0.653 119.276 119.914 0.025 0.000 2.975 225 V HA 0.708 4.828 4.120 0.000 0.000 0.318 225 V C -0.079 176.031 176.094 0.026 0.000 1.077 225 V CA -1.411 60.915 62.300 0.042 0.000 1.000 225 V CB 1.693 33.564 31.823 0.079 0.000 1.066 225 V HN 0.258 nan 8.190 nan 0.000 0.452 226 N N 3.465 122.188 118.700 0.038 0.000 2.918 226 N HA 0.291 5.031 4.740 0.000 0.000 0.247 226 N C -0.238 175.290 175.510 0.030 0.000 1.117 226 N CA 0.027 53.099 53.050 0.038 0.000 1.005 226 N CB 0.756 39.276 38.487 0.055 0.000 1.297 226 N HN 0.937 nan 8.380 nan 0.000 0.513 227 T N -3.735 110.782 114.554 -0.061 0.000 2.927 227 T HA 0.229 4.579 4.350 0.000 0.000 0.286 227 T C 1.239 175.801 174.700 -0.230 0.000 1.040 227 T CA -0.712 61.238 62.100 -0.250 0.000 1.010 227 T CB 1.328 69.812 68.868 -0.640 0.000 1.177 227 T HN -0.063 nan 8.240 nan 0.000 0.546 228 V N 1.190 120.885 119.914 -0.365 0.000 2.568 228 V HA 0.035 4.155 4.120 0.000 0.000 0.253 228 V C 2.302 178.083 176.094 -0.521 0.000 1.072 228 V CA 2.818 64.742 62.300 -0.627 0.000 1.084 228 V CB -1.299 30.195 31.823 -0.548 0.000 0.676 228 V HN 1.077 nan 8.190 nan 0.000 0.469 229 G N -0.916 107.645 108.800 -0.399 0.000 2.402 229 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 229 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 229 G C 1.762 176.547 174.900 -0.191 0.000 1.162 229 G CA 0.929 45.880 45.100 -0.248 0.000 0.777 229 G HN 0.748 nan 8.290 nan 0.000 0.539 230 A N 0.439 123.159 122.820 -0.166 0.000 1.877 230 A HA -0.101 4.220 4.320 0.000 0.000 0.216 230 A C 2.313 179.847 177.584 -0.084 0.000 1.186 230 A CA 2.247 54.230 52.037 -0.089 0.000 0.620 230 A CB -0.537 18.435 19.000 -0.047 0.000 0.822 230 A HN 0.413 nan 8.150 nan 0.000 0.443 231 Q N -0.243 119.469 119.800 -0.146 0.000 2.181 231 Q HA -0.130 4.210 4.340 0.000 0.000 0.205 231 Q C 1.886 177.793 176.000 -0.155 0.000 0.980 231 Q CA 2.513 58.224 55.803 -0.153 0.000 0.862 231 Q CB -0.816 27.691 28.738 -0.384 0.000 0.905 231 Q HN 0.579 nan 8.270 nan 0.000 0.429 232 T N 0.622 115.052 114.554 -0.206 0.000 2.777 232 T HA -0.096 4.254 4.350 0.000 0.000 0.266 232 T C 1.528 176.225 174.700 -0.005 0.000 1.040 232 T CA 1.032 63.052 62.100 -0.134 0.000 1.141 232 T CB -0.326 68.436 68.868 -0.176 0.000 0.868 232 T HN 0.268 nan 8.240 nan 0.000 0.444 233 L N 1.722 122.945 121.223 -0.001 0.000 2.012 233 L HA -0.017 4.323 4.340 0.000 0.000 0.210 233 L C 2.349 179.370 176.870 0.252 0.000 1.073 233 L CA 1.919 56.830 54.840 0.117 0.000 0.748 233 L CB -0.627 41.468 42.059 0.060 0.000 0.891 233 L HN 0.105 nan 8.230 nan 0.000 0.431 234 K N -0.992 119.487 120.400 0.131 0.000 2.009 234 K HA -0.217 4.103 4.320 0.000 0.000 0.210 234 K C 2.043 178.754 176.600 0.186 0.000 1.049 234 K CA 1.891 58.256 56.287 0.131 0.000 0.929 234 K CB -0.272 32.264 32.500 0.061 0.000 0.714 234 K HN 0.251 nan 8.250 nan 0.000 0.440 235 L N 0.736 122.038 121.223 0.132 0.000 2.131 235 L HA -0.107 4.233 4.340 0.000 0.000 0.210 235 L C 2.111 179.087 176.870 0.177 0.000 1.092 235 L CA 1.424 56.337 54.840 0.123 0.000 0.759 235 L CB -0.924 41.165 42.059 0.049 0.000 0.903 235 L HN 0.256 nan 8.230 nan 0.000 0.435 236 F N -1.661 118.314 119.950 0.042 0.000 2.307 236 F HA -0.306 4.221 4.527 0.000 0.000 0.301 236 F C 1.842 177.550 175.800 -0.153 0.000 1.076 236 F CA 1.257 59.219 58.000 -0.064 0.000 1.383 236 F CB 0.045 38.972 39.000 -0.120 0.000 1.055 236 F HN 0.110 nan 8.300 nan 0.000 0.526 237 Y N -0.576 119.692 120.300 -0.053 0.000 2.509 237 Y HA 0.090 4.640 4.550 0.000 0.000 0.270 237 Y C 1.874 177.707 175.900 -0.111 0.000 1.103 237 Y CA 0.484 58.498 58.100 -0.142 0.000 1.278 237 Y CB -0.145 38.290 38.460 -0.042 0.000 1.087 237 Y HN 0.034 nan 8.280 nan 0.000 0.542 238 E N -1.208 119.053 120.200 0.102 0.000 2.474 238 E HA 0.008 4.358 4.350 0.000 0.000 0.194 238 E C -0.300 176.345 176.600 0.076 0.000 1.041 238 E CA 0.209 56.655 56.400 0.076 0.000 0.874 238 E CB 0.278 30.035 29.700 0.096 0.000 0.914 238 E HN 0.282 nan 8.360 nan 0.000 0.498 239 H N -0.260 118.759 119.070 -0.086 0.000 2.894 239 H HA 0.190 4.746 4.556 0.000 0.000 0.367 239 H C -2.612 172.608 175.328 -0.180 0.000 1.144 239 H CA -2.367 53.627 56.048 -0.090 0.000 1.180 239 H CB 1.838 31.579 29.762 -0.035 0.000 1.758 239 H HN -0.237 nan 8.280 nan 0.000 0.541 240 P HA 0.103 nan 4.420 nan 0.000 0.263 240 P C -0.770 176.365 177.300 -0.274 0.000 1.345 240 P CA 0.632 63.444 63.100 -0.480 0.000 1.119 240 P CB -0.175 31.271 31.700 -0.422 0.000 1.363 241 I N 4.032 124.411 120.570 -0.317 0.000 2.436 241 I HA 0.318 4.488 4.170 0.000 0.000 0.289 241 I C -0.068 175.944 176.117 -0.175 0.000 1.010 241 I CA -1.009 60.253 61.300 -0.063 0.000 1.098 241 I CB 1.412 39.501 38.000 0.149 0.000 1.266 241 I HN 0.053 nan 8.210 nan 0.000 0.434 242 F N 4.282 124.281 119.950 0.081 0.000 2.334 242 F HA 0.249 4.777 4.527 0.000 0.000 0.367 242 F C 0.916 176.787 175.800 0.119 0.000 1.115 242 F CA -0.367 57.684 58.000 0.086 0.000 1.116 242 F CB 1.421 40.433 39.000 0.020 0.000 1.230 242 F HN 0.307 nan 8.300 nan 0.000 0.484 243 S N 3.010 118.894 115.700 0.306 0.000 2.422 243 S HA 0.242 4.712 4.470 0.000 0.000 0.283 243 S C -0.265 174.394 174.600 0.098 0.000 1.163 243 S CA -0.273 58.004 58.200 0.128 0.000 1.054 243 S CB -0.161 63.002 63.200 -0.062 0.000 0.967 243 S HN 0.535 nan 8.310 nan 0.000 0.499 244 E N 3.022 123.256 120.200 0.055 0.000 2.187 244 E HA 0.511 4.861 4.350 0.000 0.000 0.268 244 E C -1.053 175.509 176.600 -0.064 0.000 0.896 244 E CA -0.485 55.924 56.400 0.015 0.000 0.766 244 E CB 1.852 31.558 29.700 0.010 0.000 1.142 244 E HN 0.402 nan 8.360 nan 0.000 0.408 245 V N 4.840 124.689 119.914 -0.108 0.000 2.612 245 V HA 0.647 4.767 4.120 0.000 0.000 0.301 245 V C -0.669 175.128 176.094 -0.494 0.000 1.046 245 V CA -0.521 61.610 62.300 -0.282 0.000 0.946 245 V CB 1.366 33.043 31.823 -0.243 0.000 1.003 245 V HN 0.700 nan 8.190 nan 0.000 0.459 246 I N 3.850 124.026 120.570 -0.657 0.000 3.074 246 I HA 0.610 4.780 4.170 0.000 0.000 0.310 246 I C 0.052 175.725 176.117 -0.740 0.000 1.153 246 I CA 0.064 61.017 61.300 -0.579 0.000 0.993 246 I CB 2.626 40.475 38.000 -0.252 0.000 1.237 246 I HN 0.800 nan 8.210 nan 0.000 0.443 247 S N 2.430 117.922 115.700 -0.347 0.000 2.632 247 S HA 0.306 4.776 4.470 0.000 0.000 0.271 247 S C 0.464 175.062 174.600 -0.003 0.000 1.260 247 S CA -0.380 57.819 58.200 -0.001 0.000 1.010 247 S CB 1.022 64.383 63.200 0.269 0.000 0.965 247 S HN 0.585 nan 8.310 nan 0.000 0.534 248 D N 1.328 121.760 120.400 0.053 0.000 2.158 248 D HA -0.113 4.527 4.640 0.000 0.000 0.197 248 D C 1.922 178.233 176.300 0.018 0.000 0.995 248 D CA 1.614 55.630 54.000 0.026 0.000 0.846 248 D CB -0.286 40.538 40.800 0.040 0.000 0.941 248 D HN 0.638 nan 8.370 nan 0.000 0.456 249 Q N 0.595 120.416 119.800 0.034 0.000 2.020 249 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 249 Q C 2.100 178.105 176.000 0.008 0.000 0.982 249 Q CA 1.132 56.948 55.803 0.022 0.000 0.838 249 Q CB -0.214 28.543 28.738 0.032 0.000 0.899 249 Q HN 0.420 nan 8.270 nan 0.000 0.423 250 E N 0.088 120.294 120.200 0.011 0.000 2.110 250 E HA -0.180 4.170 4.350 0.000 0.000 0.193 250 E C 1.867 178.461 176.600 -0.010 0.000 0.988 250 E CA 0.911 57.311 56.400 0.001 0.000 0.804 250 E CB -0.190 29.510 29.700 -0.001 0.000 0.745 250 E HN 0.390 nan 8.360 nan 0.000 0.458 251 A N 0.840 123.648 122.820 -0.020 0.000 1.873 251 A HA -0.137 4.183 4.320 0.000 0.000 0.215 251 A C 2.499 180.074 177.584 -0.015 0.000 1.186 251 A CA 1.185 53.209 52.037 -0.022 0.000 0.616 251 A CB -0.637 18.345 19.000 -0.030 0.000 0.823 251 A HN 0.124 nan 8.150 nan 0.000 0.442 252 V N -0.081 119.826 119.914 -0.012 0.000 2.407 252 V HA -0.210 3.910 4.120 0.000 0.000 0.248 252 V C 2.678 178.756 176.094 -0.028 0.000 1.055 252 V CA 2.374 64.667 62.300 -0.012 0.000 1.049 252 V CB -1.325 30.495 31.823 -0.005 0.000 0.662 252 V HN 0.600 nan 8.190 nan 0.000 0.455 253 T N 0.483 115.014 114.554 -0.039 0.000 2.788 253 T HA -0.129 4.221 4.350 0.000 0.000 0.268 253 T C 2.118 176.733 174.700 -0.143 0.000 1.044 253 T CA 1.496 63.551 62.100 -0.076 0.000 1.139 253 T CB -0.405 68.423 68.868 -0.066 0.000 0.867 253 T HN 0.574 nan 8.240 nan 0.000 0.454 254 A N 1.407 124.162 122.820 -0.107 0.000 1.883 254 A HA -0.083 4.237 4.320 0.000 0.000 0.217 254 A C 2.279 179.820 177.584 -0.073 0.000 1.186 254 A CA 1.338 53.301 52.037 -0.124 0.000 0.624 254 A CB -0.885 18.157 19.000 0.068 0.000 0.822 254 A HN 0.510 nan 8.150 nan 0.000 0.444 255 I N -0.370 120.194 120.570 -0.011 0.000 2.118 255 I HA -0.332 3.838 4.170 0.000 0.000 0.241 255 I C 2.632 178.775 176.117 0.043 0.000 1.070 255 I CA 2.010 63.339 61.300 0.049 0.000 1.327 255 I CB -0.568 37.450 38.000 0.029 0.000 1.034 255 I HN 0.485 nan 8.210 nan 0.000 0.405 256 E N 0.803 120.987 120.200 -0.027 0.000 2.038 256 E HA -0.270 4.080 4.350 0.000 0.000 0.195 256 E C 2.209 178.764 176.600 -0.075 0.000 1.000 256 E CA 1.376 57.750 56.400 -0.043 0.000 0.803 256 E CB -0.167 29.496 29.700 -0.061 0.000 0.750 256 E HN 0.458 nan 8.360 nan 0.000 0.448 257 K N 0.125 120.404 120.400 -0.202 0.000 2.074 257 K HA -0.181 4.140 4.320 0.000 0.000 0.209 257 K C 2.051 178.598 176.600 -0.087 0.000 1.048 257 K CA 1.323 57.415 56.287 -0.325 0.000 0.926 257 K CB -0.289 31.615 32.500 -0.993 0.000 0.713 257 K HN 0.051 nan 8.250 nan 0.000 0.444 258 F N 0.921 120.791 119.950 -0.134 0.000 2.186 258 F HA -0.156 4.371 4.527 0.000 0.000 0.299 258 F C 2.123 177.953 175.800 0.049 0.000 1.090 258 F CA 0.792 58.852 58.000 0.100 0.000 1.307 258 F CB -0.324 38.771 39.000 0.159 0.000 1.019 258 F HN -0.223 nan 8.300 nan 0.000 0.489 259 V N -0.140 119.805 119.914 0.050 0.000 2.515 259 V HA -0.227 3.893 4.120 0.000 0.000 0.250 259 V C 1.792 177.832 176.094 -0.091 0.000 1.058 259 V CA 2.455 64.728 62.300 -0.045 0.000 1.064 259 V CB -0.453 31.377 31.823 0.012 0.000 0.675 259 V HN 0.228 nan 8.190 nan 0.000 0.461 260 D N -0.207 120.155 120.400 -0.063 0.000 2.162 260 D HA -0.084 4.556 4.640 0.000 0.000 0.203 260 D C 1.851 178.111 176.300 -0.067 0.000 0.967 260 D CA 1.328 55.294 54.000 -0.056 0.000 0.840 260 D CB -0.155 40.622 40.800 -0.039 0.000 0.972 260 D HN 0.484 nan 8.370 nan 0.000 0.482 261 D N 0.148 120.506 120.400 -0.070 0.000 2.137 261 D HA -0.066 4.574 4.640 0.000 0.000 0.202 261 D C 1.372 177.572 176.300 -0.167 0.000 0.970 261 D CA 0.904 54.869 54.000 -0.058 0.000 0.837 261 D CB 0.094 40.935 40.800 0.069 0.000 0.981 261 D HN 0.094 nan 8.370 nan 0.000 0.475 262 E N -0.596 119.374 120.200 -0.384 0.000 2.562 262 E HA 0.115 4.466 4.350 0.000 0.000 0.214 262 E C -0.372 176.020 176.600 -0.346 0.000 0.979 262 E CA -0.060 56.073 56.400 -0.445 0.000 1.002 262 E CB 0.411 29.614 29.700 -0.828 0.000 1.048 262 E HN -0.159 nan 8.360 nan 0.000 0.488 263 K N 0.036 120.277 120.400 -0.265 0.000 3.129 263 K HA -0.154 4.166 4.320 0.000 0.000 0.273 263 K C -0.969 175.559 176.600 -0.119 0.000 1.123 263 K CA 0.498 56.695 56.287 -0.150 0.000 0.800 263 K CB -1.187 31.254 32.500 -0.097 0.000 1.238 263 K HN 0.140 nan 8.250 nan 0.000 0.492 264 I N 0.700 121.177 120.570 -0.156 0.000 2.436 264 I HA 0.272 4.442 4.170 0.000 0.000 0.289 264 I C -0.301 175.887 176.117 0.119 0.000 1.010 264 I CA -1.178 60.125 61.300 0.004 0.000 1.098 264 I CB 1.479 39.542 38.000 0.106 0.000 1.266 264 I HN -0.033 nan 8.210 nan 0.000 0.434 265 L N 8.740 130.022 121.223 0.098 0.000 2.260 265 L HA 0.522 4.862 4.340 0.000 0.000 0.289 265 L C -0.074 176.868 176.870 0.120 0.000 1.057 265 L CA -0.081 54.822 54.840 0.103 0.000 0.811 265 L CB 0.943 43.035 42.059 0.055 0.000 1.184 265 L HN 0.447 nan 8.230 nan 0.000 0.429 266 V N 1.723 121.723 119.914 0.142 0.000 3.103 266 V HA 0.661 4.781 4.120 0.000 0.000 0.318 266 V C 0.063 176.190 176.094 0.056 0.000 1.114 266 V CA -0.912 61.446 62.300 0.097 0.000 1.020 266 V CB 1.589 33.462 31.823 0.083 0.000 1.085 266 V HN 0.760 nan 8.190 nan 0.000 0.446 267 E N 1.879 122.102 120.200 0.038 0.000 2.371 267 E HA 0.252 4.602 4.350 0.000 0.000 0.257 267 E C -1.926 174.683 176.600 0.015 0.000 1.134 267 E CA -1.452 54.964 56.400 0.028 0.000 0.919 267 E CB 0.900 30.617 29.700 0.029 0.000 1.025 267 E HN 0.549 nan 8.360 nan 0.000 0.438 268 P HA -0.266 nan 4.420 nan 0.000 0.216 268 P C 0.949 178.244 177.300 -0.008 0.000 1.153 268 P CA 1.922 65.023 63.100 0.003 0.000 0.858 268 P CB 0.109 31.813 31.700 0.007 0.000 0.789 269 A N -1.048 121.772 122.820 -0.001 0.000 1.865 269 A HA -0.303 4.017 4.320 0.000 0.000 0.217 269 A C 2.508 180.075 177.584 -0.029 0.000 1.191 269 A CA 2.059 54.092 52.037 -0.008 0.000 0.623 269 A CB -1.850 17.159 19.000 0.016 0.000 0.826 269 A HN 0.312 nan 8.150 nan 0.000 0.444 270 C N -0.504 118.780 119.300 -0.027 0.000 2.413 270 C HA 0.006 4.466 4.460 0.000 0.000 0.277 270 C C 2.926 177.858 174.990 -0.096 0.000 1.265 270 C CA 1.060 60.039 59.018 -0.066 0.000 1.752 270 C CB -1.728 25.980 27.740 -0.054 0.000 1.998 270 C HN 0.649 nan 8.230 nan 0.000 0.489 271 G N 0.108 108.872 108.800 -0.060 0.000 2.440 271 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 271 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 271 G C 1.985 176.855 174.900 -0.048 0.000 1.154 271 G CA 1.178 46.249 45.100 -0.048 0.000 0.767 271 G HN 0.745 nan 8.290 nan 0.000 0.552 272 A N 1.292 124.079 122.820 -0.056 0.000 1.892 272 A HA 0.126 4.446 4.320 0.000 0.000 0.218 272 A C 2.861 180.399 177.584 -0.076 0.000 1.188 272 A CA 2.639 54.636 52.037 -0.068 0.000 0.631 272 A CB -0.967 17.989 19.000 -0.074 0.000 0.822 272 A HN 0.900 nan 8.150 nan 0.000 0.447 273 A N -0.297 122.468 122.820 -0.091 0.000 1.865 273 A HA -0.098 4.222 4.320 0.000 0.000 0.217 273 A C 2.182 179.697 177.584 -0.116 0.000 1.191 273 A CA 1.641 53.613 52.037 -0.108 0.000 0.623 273 A CB -0.770 18.152 19.000 -0.130 0.000 0.826 273 A HN 0.492 nan 8.150 nan 0.000 0.444 274 L N -0.620 120.522 121.223 -0.134 0.000 2.079 274 L HA -0.231 4.109 4.340 0.000 0.000 0.210 274 L C 3.011 179.883 176.870 0.004 0.000 1.081 274 L CA 0.998 55.768 54.840 -0.116 0.000 0.752 274 L CB -0.555 41.444 42.059 -0.100 0.000 0.896 274 L HN 0.450 nan 8.230 nan 0.000 0.433 275 A N 0.106 122.951 122.820 0.041 0.000 2.024 275 A HA -0.210 4.110 4.320 0.000 0.000 0.220 275 A C 2.561 180.143 177.584 -0.002 0.000 1.164 275 A CA 1.606 53.682 52.037 0.065 0.000 0.643 275 A CB -0.637 18.367 19.000 0.008 0.000 0.806 275 A HN 0.428 nan 8.150 nan 0.000 0.451 276 A N -0.468 122.318 122.820 -0.057 0.000 1.948 276 A HA -0.053 4.267 4.320 0.000 0.000 0.220 276 A C 2.377 179.904 177.584 -0.095 0.000 1.177 276 A CA 2.376 54.365 52.037 -0.080 0.000 0.636 276 A CB -0.866 18.077 19.000 -0.096 0.000 0.815 276 A HN 1.264 nan 8.150 nan 0.000 0.449 277 V N -3.074 116.758 119.914 -0.137 0.000 2.581 277 V HA -0.013 4.107 4.120 0.000 0.000 0.240 277 V C 2.056 178.072 176.094 -0.129 0.000 1.054 277 V CA 1.170 63.364 62.300 -0.177 0.000 1.076 277 V CB -0.938 30.720 31.823 -0.274 0.000 0.748 277 V HN 0.535 nan 8.190 nan 0.000 0.474 278 Y N 1.576 121.863 120.300 -0.023 0.000 2.241 278 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 278 Y C 2.375 178.266 175.900 -0.015 0.000 1.166 278 Y CA 1.725 59.820 58.100 -0.008 0.000 1.203 278 Y CB -0.027 38.434 38.460 0.002 0.000 0.977 278 Y HN 0.336 nan 8.280 nan 0.000 0.529 279 S N -0.770 114.997 115.700 0.113 0.000 2.574 279 S HA 0.236 4.706 4.470 0.000 0.000 0.242 279 S C 1.126 175.737 174.600 0.017 0.000 0.982 279 S CA 0.386 58.621 58.200 0.058 0.000 0.977 279 S CB 0.148 63.369 63.200 0.036 0.000 0.814 279 S HN 0.617 nan 8.310 nan 0.000 0.464 280 G N 1.172 109.973 108.800 0.002 0.000 2.341 280 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 280 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 280 G C 0.706 175.581 174.900 -0.042 0.000 1.021 280 G CA 0.553 45.638 45.100 -0.024 0.000 0.905 280 G HN 0.440 nan 8.290 nan 0.000 0.508 281 V N 0.212 120.094 119.914 -0.054 0.000 2.283 281 V HA -0.210 3.910 4.120 0.000 0.000 0.243 281 V C 3.063 179.095 176.094 -0.103 0.000 1.039 281 V CA 2.288 64.547 62.300 -0.069 0.000 1.016 281 V CB -0.690 31.091 31.823 -0.070 0.000 0.650 281 V HN 0.859 nan 8.190 nan 0.000 0.449 282 V N -1.372 118.470 119.914 -0.120 0.000 2.282 282 V HA -0.331 3.789 4.120 0.000 0.000 0.249 282 V C 2.342 178.353 176.094 -0.139 0.000 1.057 282 V CA 2.349 64.557 62.300 -0.153 0.000 1.032 282 V CB -1.937 29.798 31.823 -0.148 0.000 0.645 282 V HN 0.550 nan 8.190 nan 0.000 0.447 283 C N -0.013 119.224 119.300 -0.105 0.000 2.413 283 C HA -0.123 4.338 4.460 0.000 0.000 0.277 283 C C 2.942 177.884 174.990 -0.081 0.000 1.228 283 C CA 1.553 60.519 59.018 -0.087 0.000 1.731 283 C CB -1.452 26.250 27.740 -0.064 0.000 2.042 283 C HN 0.604 nan 8.230 nan 0.000 0.468 284 R N 0.728 121.186 120.500 -0.070 0.000 2.103 284 R HA -0.133 4.207 4.340 0.000 0.000 0.242 284 R C 2.037 178.291 176.300 -0.077 0.000 1.142 284 R CA 1.583 57.649 56.100 -0.057 0.000 0.960 284 R CB -0.607 29.669 30.300 -0.040 0.000 0.858 284 R HN 0.569 nan 8.270 nan 0.000 0.439 285 L N 0.276 121.425 121.223 -0.124 0.000 2.141 285 L HA -0.173 4.167 4.340 0.000 0.000 0.209 285 L C 2.589 179.364 176.870 -0.158 0.000 1.094 285 L CA 1.306 56.038 54.840 -0.180 0.000 0.763 285 L CB -0.299 41.550 42.059 -0.349 0.000 0.908 285 L HN 0.279 nan 8.230 nan 0.000 0.437 286 Q N -0.529 119.187 119.800 -0.139 0.000 2.187 286 Q HA -0.101 4.239 4.340 0.000 0.000 0.199 286 Q C 2.459 178.415 176.000 -0.074 0.000 0.957 286 Q CA 1.169 56.906 55.803 -0.110 0.000 0.857 286 Q CB -0.112 28.563 28.738 -0.105 0.000 0.929 286 Q HN 0.536 nan 8.270 nan 0.000 0.453 287 A N 1.312 124.094 122.820 -0.064 0.000 1.908 287 A HA -0.174 4.146 4.320 0.000 0.000 0.218 287 A C 1.028 178.592 177.584 -0.035 0.000 1.181 287 A CA 1.129 53.140 52.037 -0.043 0.000 0.627 287 A CB -0.219 18.759 19.000 -0.035 0.000 0.818 287 A HN 0.312 nan 8.150 nan 0.000 0.445 288 E N -1.576 118.601 120.200 -0.037 0.000 3.188 288 E HA 0.523 4.873 4.350 0.000 0.000 0.262 288 E C 1.437 178.023 176.600 -0.024 0.000 1.341 288 E CA -0.190 56.197 56.400 -0.021 0.000 1.140 288 E CB 0.359 30.053 29.700 -0.010 0.000 1.306 288 E HN 0.239 nan 8.360 nan 0.000 0.694 289 A N 0.537 123.354 122.820 -0.004 0.000 1.824 289 A HA -0.167 4.153 4.320 0.000 0.000 0.215 289 A C 1.485 179.068 177.584 -0.003 0.000 1.244 289 A CA 1.357 53.395 52.037 0.000 0.000 0.604 289 A CB -0.601 18.410 19.000 0.018 0.000 0.900 289 A HN 0.623 nan 8.150 nan 0.000 0.455 290 R N -0.554 119.975 120.500 0.049 0.000 2.379 290 R HA -0.256 4.084 4.340 0.000 0.000 0.183 290 R C 0.452 176.744 176.300 -0.013 0.000 0.862 290 R CA 2.044 58.203 56.100 0.098 0.000 0.196 290 R CB -2.333 27.947 30.300 -0.034 0.000 0.592 290 R HN 0.510 nan 8.270 nan 0.000 0.225 291 L N 3.362 124.476 121.223 -0.182 0.000 2.307 291 L HA 0.240 4.580 4.340 0.000 0.000 0.282 291 L C 1.020 177.827 176.870 -0.104 0.000 1.051 291 L CA -0.779 53.956 54.840 -0.175 0.000 0.804 291 L CB 1.525 43.418 42.059 -0.277 0.000 1.197 291 L HN 0.348 nan 8.230 nan 0.000 0.431 292 Q N 1.244 120.997 119.800 -0.078 0.000 2.417 292 Q HA 0.375 4.715 4.340 0.000 0.000 0.241 292 Q C -1.011 174.944 176.000 -0.075 0.000 1.008 292 Q CA -0.429 55.336 55.803 -0.064 0.000 0.901 292 Q CB 0.811 29.518 28.738 -0.053 0.000 1.259 292 Q HN 0.479 nan 8.270 nan 0.000 0.489 293 T N 2.329 116.845 114.554 -0.063 0.000 2.928 293 T HA 0.424 4.774 4.350 0.000 0.000 0.296 293 T C -2.275 172.393 174.700 -0.053 0.000 1.000 293 T CA -1.130 60.932 62.100 -0.063 0.000 0.989 293 T CB 1.237 70.070 68.868 -0.058 0.000 1.005 293 T HN 0.658 nan 8.240 nan 0.000 0.442 294 P HA 0.396 nan 4.420 nan 0.000 0.275 294 P C -1.062 176.190 177.300 -0.079 0.000 1.228 294 P CA -0.731 62.329 63.100 -0.066 0.000 0.786 294 P CB 0.834 32.498 31.700 -0.061 0.000 0.927 295 L N 2.164 123.330 121.223 -0.096 0.000 2.275 295 L HA 0.441 4.781 4.340 0.000 0.000 0.288 295 L C 1.324 178.118 176.870 -0.127 0.000 1.046 295 L CA -0.218 54.555 54.840 -0.113 0.000 0.805 295 L CB 0.614 42.596 42.059 -0.129 0.000 1.193 295 L HN 0.713 nan 8.230 nan 0.000 0.426 296 A N 3.712 126.456 122.820 -0.127 0.000 2.200 296 A HA -0.127 4.193 4.320 0.000 0.000 0.210 296 A C 0.826 178.301 177.584 -0.182 0.000 1.266 296 A CA 1.790 53.744 52.037 -0.138 0.000 0.839 296 A CB -0.823 18.090 19.000 -0.144 0.000 0.813 296 A HN 0.818 nan 8.150 nan 0.000 0.520 297 S N -1.447 114.115 115.700 -0.231 0.000 2.653 297 S HA 0.487 4.957 4.470 0.000 0.000 0.268 297 S C -0.824 173.566 174.600 -0.350 0.000 1.153 297 S CA -0.456 57.523 58.200 -0.368 0.000 1.036 297 S CB 0.175 63.102 63.200 -0.455 0.000 1.103 297 S HN 1.240 nan 8.310 nan 0.000 0.466 298 L N 3.354 124.384 121.223 -0.322 0.000 2.399 298 L HA 0.929 5.269 4.340 0.000 0.000 0.266 298 L C -0.600 176.166 176.870 -0.174 0.000 1.114 298 L CA -0.438 54.273 54.840 -0.215 0.000 0.804 298 L CB 0.822 42.779 42.059 -0.170 0.000 1.146 298 L HN 0.287 nan 8.230 nan 0.000 0.451 299 V N 2.849 122.728 119.914 -0.059 0.000 2.448 299 V HA 0.531 4.651 4.120 0.000 0.000 0.295 299 V C -0.208 175.888 176.094 0.003 0.000 1.025 299 V CA -0.583 61.740 62.300 0.038 0.000 0.859 299 V CB 1.828 33.715 31.823 0.107 0.000 0.988 299 V HN 0.670 nan 8.190 nan 0.000 0.431 300 V N 6.218 126.136 119.914 0.007 0.000 2.398 300 V HA 0.446 4.566 4.120 0.000 0.000 0.286 300 V C 0.081 176.158 176.094 -0.029 0.000 1.026 300 V CA -0.464 61.812 62.300 -0.040 0.000 0.868 300 V CB 1.735 33.512 31.823 -0.077 0.000 0.982 300 V HN 0.665 nan 8.190 nan 0.000 0.443 301 I N 5.276 125.810 120.570 -0.060 0.000 2.294 301 I HA 0.145 4.316 4.170 0.000 0.000 0.295 301 I C 0.048 176.112 176.117 -0.089 0.000 1.098 301 I CA -0.243 61.017 61.300 -0.067 0.000 1.277 301 I CB 1.189 39.118 38.000 -0.119 0.000 1.434 301 I HN 0.331 nan 8.210 nan 0.000 0.498 302 V N 6.686 126.570 119.914 -0.050 0.000 2.287 302 V HA -0.060 4.060 4.120 0.000 0.000 0.246 302 V C 1.380 177.471 176.094 -0.005 0.000 1.165 302 V CA -0.317 61.946 62.300 -0.063 0.000 1.088 302 V CB -0.165 31.666 31.823 0.014 0.000 1.242 302 V HN 1.030 nan 8.190 nan 0.000 0.497 303 C N 1.845 121.131 119.300 -0.024 0.000 2.419 303 C HA 0.346 4.806 4.460 0.000 0.000 0.283 303 C C 1.752 176.824 174.990 0.136 0.000 1.373 303 C CA 0.105 59.167 59.018 0.075 0.000 1.781 303 C CB -1.688 26.078 27.740 0.042 0.000 1.886 303 C HN 1.206 nan 8.230 nan 0.000 0.520 304 G N 0.462 109.306 108.800 0.074 0.000 2.669 304 G HA2 0.387 4.347 3.960 0.000 0.000 0.250 304 G HA3 0.387 4.347 3.960 0.000 0.000 0.250 304 G C 0.315 175.252 174.900 0.062 0.000 1.247 304 G CA 0.446 45.591 45.100 0.074 0.000 0.958 304 G HN 2.708 nan 8.290 nan 0.000 0.559 305 G N -2.464 106.365 108.800 0.048 0.000 3.055 305 G HA2 0.472 4.432 3.960 0.000 0.000 0.685 305 G HA3 0.472 4.432 3.960 0.000 0.000 0.685 305 G C 0.560 175.473 174.900 0.022 0.000 1.212 305 G CA 0.924 46.044 45.100 0.033 0.000 0.822 305 G HN 2.293 nan 8.290 nan 0.000 0.610 306 S N 0.193 115.898 115.700 0.009 0.000 2.497 306 S HA 0.133 4.603 4.470 0.000 0.000 0.218 306 S C 0.950 175.557 174.600 0.012 0.000 1.023 306 S CA 0.725 58.928 58.200 0.006 0.000 0.913 306 S CB 0.325 63.521 63.200 -0.007 0.000 0.800 306 S HN 0.938 nan 8.310 nan 0.000 0.505 307 N N 1.554 120.263 118.700 0.015 0.000 3.050 307 N HA 0.466 5.206 4.740 0.000 0.000 0.289 307 N C -0.953 174.569 175.510 0.020 0.000 1.209 307 N CA -0.257 52.804 53.050 0.017 0.000 1.154 307 N CB -0.492 38.006 38.487 0.018 0.000 1.444 307 N HN 0.490 nan 8.380 nan 0.000 0.529 308 I N 0.352 120.933 120.570 0.019 0.000 2.897 308 I HA 0.557 4.727 4.170 0.000 0.000 0.299 308 I C -1.479 174.650 176.117 0.019 0.000 1.527 308 I CA -0.169 61.143 61.300 0.021 0.000 0.979 308 I CB 1.505 39.521 38.000 0.027 0.000 1.360 308 I HN 0.338 nan 8.210 nan 0.000 0.495 309 S N 4.549 120.260 115.700 0.018 0.000 2.643 309 S HA 0.446 4.916 4.470 0.000 0.000 0.266 309 S C -0.140 174.467 174.600 0.013 0.000 1.130 309 S CA -0.737 57.471 58.200 0.015 0.000 0.817 309 S CB 0.635 63.843 63.200 0.012 0.000 1.107 309 S HN 0.620 nan 8.310 nan 0.000 0.471 310 L N 1.428 122.657 121.223 0.010 0.000 2.012 310 L HA 0.103 4.443 4.340 0.000 0.000 0.210 310 L C 3.033 179.907 176.870 0.007 0.000 1.073 310 L CA 2.785 57.630 54.840 0.008 0.000 0.748 310 L CB -1.783 40.279 42.059 0.005 0.000 0.891 310 L HN 0.994 nan 8.230 nan 0.000 0.431 311 A N -1.162 121.663 122.820 0.007 0.000 1.845 311 A HA -0.271 4.049 4.320 0.000 0.000 0.215 311 A C 2.149 179.738 177.584 0.008 0.000 1.195 311 A CA 1.743 53.784 52.037 0.007 0.000 0.616 311 A CB -0.608 18.396 19.000 0.007 0.000 0.832 311 A HN 0.562 nan 8.150 nan 0.000 0.443 312 Q N -0.583 119.223 119.800 0.010 0.000 2.234 312 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 312 Q C 2.073 178.079 176.000 0.010 0.000 0.980 312 Q CA 1.158 56.967 55.803 0.011 0.000 0.869 312 Q CB -0.350 28.396 28.738 0.013 0.000 0.912 312 Q HN 0.689 nan 8.270 nan 0.000 0.436 313 L N 0.328 121.557 121.223 0.010 0.000 2.046 313 L HA -0.266 4.074 4.340 0.000 0.000 0.208 313 L C 2.270 179.143 176.870 0.005 0.000 1.077 313 L CA 1.320 56.165 54.840 0.008 0.000 0.747 313 L CB -0.050 42.013 42.059 0.008 0.000 0.896 313 L HN 0.275 nan 8.230 nan 0.000 0.432 314 Q N -0.287 119.516 119.800 0.004 0.000 2.020 314 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 314 Q C 2.228 178.230 176.000 0.004 0.000 0.982 314 Q CA 2.042 57.847 55.803 0.003 0.000 0.838 314 Q CB -0.680 28.059 28.738 0.003 0.000 0.899 314 Q HN 0.559 nan 8.270 nan 0.000 0.423 315 A N -0.151 122.672 122.820 0.006 0.000 1.971 315 A HA -0.234 4.086 4.320 0.000 0.000 0.222 315 A C 1.890 179.478 177.584 0.007 0.000 1.182 315 A CA 1.790 53.831 52.037 0.007 0.000 0.649 315 A CB -0.634 18.371 19.000 0.008 0.000 0.818 315 A HN 0.340 nan 8.150 nan 0.000 0.458 316 L N -0.897 120.330 121.223 0.007 0.000 2.102 316 L HA 0.006 4.346 4.340 0.000 0.000 0.202 316 L C 2.318 179.191 176.870 0.005 0.000 1.076 316 L CA 1.836 56.681 54.840 0.007 0.000 0.761 316 L CB -0.577 41.487 42.059 0.008 0.000 0.921 316 L HN 0.269 nan 8.230 nan 0.000 0.444 317 K N -0.437 119.964 120.400 0.003 0.000 2.211 317 K HA -0.151 4.169 4.320 0.000 0.000 0.204 317 K C 1.884 178.484 176.600 0.001 0.000 1.047 317 K CA 1.234 57.521 56.287 0.000 0.000 0.935 317 K CB -0.177 32.322 32.500 -0.002 0.000 0.728 317 K HN 0.348 nan 8.250 nan 0.000 0.452 318 A N 1.189 124.010 122.820 0.002 0.000 1.865 318 A HA -0.169 4.151 4.320 0.000 0.000 0.216 318 A C 2.088 179.674 177.584 0.003 0.000 1.315 318 A CA 0.953 52.991 52.037 0.002 0.000 0.605 318 A CB -0.869 18.132 19.000 0.003 0.000 0.984 318 A HN 0.286 nan 8.150 nan 0.000 0.470 319 Q N -0.903 118.899 119.800 0.004 0.000 2.165 319 Q HA -0.232 4.108 4.340 0.000 0.000 0.215 319 Q C 0.873 176.876 176.000 0.005 0.000 1.010 319 Q CA 1.957 57.764 55.803 0.005 0.000 0.896 319 Q CB -0.434 28.308 28.738 0.007 0.000 0.956 319 Q HN 0.481 nan 8.270 nan 0.000 0.413 320 L N 0.000 121.227 121.223 0.006 0.000 2.949 320 L HA 0.000 4.340 4.340 0.000 0.000 0.249 320 L CA 0.000 54.845 54.840 0.008 0.000 0.813 320 L CB 0.000 42.065 42.059 0.011 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502