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 1xng_1_B DATA FIRST_RESID 3 DATA SEQUENCE KDYQKLIVYL CDFLEKEVQK RGFKKVVYGL SGGLDSAVVG VLCQKVFKEN DATA SEQUENCE AHALLMPSSV SMPENKTDAL NLCEKFSIPY TEYSIAPYDA IFSSHFKDAS DATA SEQUENCE LTRKGNFCAR LRMAFLYDYS LKSDSLVIGT SNKSERMLGY GTLFGDLACA DATA SEQUENCE INPIGELFKT EVYELARRLN IPKKILNKPP SADLFVGQSD EKDLGYPYSV DATA SEQUENCE IDPLLKDIEA LFQTKPIDTE TLAQLGYDEI LVKNITSRIQ KNAFKLELPA DATA SEQUENCE IAKRFNPELE HH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.633 176.600 0.055 0.000 0.988 3 K CA 0.000 56.328 56.287 0.068 0.000 0.838 3 K CB 0.000 32.558 32.500 0.096 0.000 1.064 4 D N -0.333 120.101 120.400 0.056 0.000 2.327 4 D HA 0.051 4.707 4.640 0.027 0.000 0.205 4 D C 1.096 177.345 176.300 -0.085 0.000 0.989 4 D CA 1.027 54.999 54.000 -0.047 0.000 0.873 4 D CB 0.336 41.061 40.800 -0.124 0.000 0.955 4 D HN 0.578 nan 8.370 nan 0.000 0.515 5 Y N 1.533 121.827 120.300 -0.010 0.000 2.314 5 Y HA -0.087 4.479 4.550 0.027 0.000 0.293 5 Y C 2.531 178.429 175.900 -0.002 0.000 1.129 5 Y CA 0.781 58.875 58.100 -0.009 0.000 1.201 5 Y CB 0.143 38.595 38.460 -0.013 0.000 0.999 5 Y HN -0.127 nan 8.280 nan 0.000 0.541 6 Q N 0.426 120.313 119.800 0.144 0.000 2.172 6 Q HA -0.105 4.251 4.340 0.027 0.000 0.200 6 Q C 1.848 177.883 176.000 0.059 0.000 0.964 6 Q CA 1.127 56.982 55.803 0.086 0.000 0.855 6 Q CB -0.216 28.562 28.738 0.066 0.000 0.918 6 Q HN 0.493 nan 8.270 nan 0.000 0.444 7 K N 0.335 120.757 120.400 0.037 0.000 2.155 7 K HA -0.079 4.257 4.320 0.027 0.000 0.203 7 K C 2.059 178.685 176.600 0.043 0.000 1.052 7 K CA 0.497 56.799 56.287 0.024 0.000 0.948 7 K CB -0.081 32.410 32.500 -0.015 0.000 0.728 7 K HN 0.029 nan 8.250 nan 0.000 0.448 8 L N 1.540 122.772 121.223 0.014 0.000 2.027 8 L HA -0.095 4.262 4.340 0.027 0.000 0.206 8 L C 1.899 178.837 176.870 0.114 0.000 1.074 8 L CA 1.487 56.349 54.840 0.037 0.000 0.745 8 L CB -0.227 41.802 42.059 -0.051 0.000 0.898 8 L HN 0.085 nan 8.230 nan 0.000 0.433 9 I N -1.299 119.320 120.570 0.081 0.000 2.208 9 I HA -0.293 3.893 4.170 0.027 0.000 0.245 9 I C 2.339 178.492 176.117 0.060 0.000 1.097 9 I CA 1.333 62.671 61.300 0.063 0.000 1.363 9 I CB -0.428 37.602 38.000 0.050 0.000 1.051 9 I HN 0.106 nan 8.210 nan 0.000 0.413 10 V N 0.180 120.136 119.914 0.071 0.000 2.407 10 V HA -0.316 3.821 4.120 0.027 0.000 0.248 10 V C 2.286 178.435 176.094 0.093 0.000 1.055 10 V CA 1.940 64.277 62.300 0.062 0.000 1.049 10 V CB -0.842 31.017 31.823 0.059 0.000 0.662 10 V HN 0.423 nan 8.190 nan 0.000 0.455 11 Y N 0.656 120.956 120.300 -0.001 0.000 2.145 11 Y HA -0.209 4.357 4.550 0.028 0.000 0.286 11 Y C 2.189 178.112 175.900 0.038 0.000 1.145 11 Y CA 1.693 59.798 58.100 0.008 0.000 1.148 11 Y CB -0.302 38.144 38.460 -0.024 0.000 0.981 11 Y HN 0.142 nan 8.280 nan 0.000 0.507 12 L N -1.349 119.864 121.223 -0.017 0.000 2.093 12 L HA -0.260 4.096 4.340 0.027 0.000 0.208 12 L C 2.614 179.480 176.870 -0.008 0.000 1.085 12 L CA 1.192 55.983 54.840 -0.083 0.000 0.755 12 L CB -0.910 41.145 42.059 -0.005 0.000 0.904 12 L HN 0.345 nan 8.230 nan 0.000 0.435 13 C N -0.042 119.249 119.300 -0.014 0.000 2.429 13 C HA -0.153 4.323 4.460 0.027 0.000 0.277 13 C C 2.455 177.407 174.990 -0.064 0.000 1.262 13 C CA 0.580 59.574 59.018 -0.041 0.000 1.733 13 C CB -0.722 26.986 27.740 -0.052 0.000 2.010 13 C HN 0.549 nan 8.230 nan 0.000 0.483 14 D N 0.029 120.397 120.400 -0.053 0.000 2.144 14 D HA -0.122 4.534 4.640 0.027 0.000 0.199 14 D C 1.748 178.010 176.300 -0.064 0.000 0.984 14 D CA 1.045 55.009 54.000 -0.060 0.000 0.834 14 D CB -0.521 40.260 40.800 -0.031 0.000 0.955 14 D HN 0.528 nan 8.370 nan 0.000 0.465 15 F N 1.599 121.407 119.950 -0.238 0.000 2.102 15 F HA -0.158 4.385 4.527 0.027 0.000 0.298 15 F C 2.149 177.887 175.800 -0.103 0.000 1.105 15 F CA 1.187 59.049 58.000 -0.230 0.000 1.239 15 F CB -0.417 38.363 39.000 -0.366 0.000 0.991 15 F HN -0.139 nan 8.300 nan 0.000 0.474 16 L N 0.192 121.375 121.223 -0.067 0.000 2.012 16 L HA -0.236 4.120 4.340 0.027 0.000 0.210 16 L C 2.606 179.480 176.870 0.007 0.000 1.073 16 L CA 2.082 56.899 54.840 -0.039 0.000 0.748 16 L CB -0.893 41.263 42.059 0.163 0.000 0.891 16 L HN 0.265 nan 8.230 nan 0.000 0.431 17 E N 0.410 120.554 120.200 -0.094 0.000 2.077 17 E HA -0.289 4.077 4.350 0.027 0.000 0.193 17 E C 2.251 178.824 176.600 -0.045 0.000 0.989 17 E CA 1.424 57.759 56.400 -0.109 0.000 0.800 17 E CB 0.079 29.650 29.700 -0.215 0.000 0.746 17 E HN 0.281 nan 8.360 nan 0.000 0.452 18 K N 0.167 120.501 120.400 -0.110 0.000 2.025 18 K HA -0.169 4.167 4.320 0.027 0.000 0.207 18 K C 2.047 178.566 176.600 -0.135 0.000 1.049 18 K CA 1.403 57.627 56.287 -0.104 0.000 0.933 18 K CB 0.084 32.519 32.500 -0.108 0.000 0.714 18 K HN 0.025 nan 8.250 nan 0.000 0.438 19 E N 0.467 120.496 120.200 -0.285 0.000 2.077 19 E HA -0.140 4.226 4.350 0.027 0.000 0.193 19 E C 2.107 178.625 176.600 -0.137 0.000 0.989 19 E CA 1.044 57.259 56.400 -0.309 0.000 0.800 19 E CB -0.179 29.128 29.700 -0.656 0.000 0.746 19 E HN 0.163 nan 8.360 nan 0.000 0.452 20 V N 1.555 121.438 119.914 -0.052 0.000 2.453 20 V HA -0.183 3.953 4.120 0.027 0.000 0.247 20 V C 2.550 178.719 176.094 0.124 0.000 1.048 20 V CA 1.424 63.749 62.300 0.042 0.000 1.049 20 V CB -0.411 31.494 31.823 0.135 0.000 0.672 20 V HN 0.218 nan 8.190 nan 0.000 0.457 21 Q N 1.469 121.332 119.800 0.106 0.000 2.079 21 Q HA -0.230 4.126 4.340 0.027 0.000 0.200 21 Q C 2.295 178.333 176.000 0.063 0.000 0.974 21 Q CA 2.107 57.965 55.803 0.092 0.000 0.840 21 Q CB -0.146 28.626 28.738 0.058 0.000 0.898 21 Q HN 0.834 nan 8.270 nan 0.000 0.430 22 K N -0.492 119.927 120.400 0.032 0.000 2.280 22 K HA -0.099 4.237 4.320 0.027 0.000 0.202 22 K C 1.657 178.289 176.600 0.054 0.000 1.047 22 K CA 1.092 57.394 56.287 0.024 0.000 0.942 22 K CB -0.130 32.368 32.500 -0.003 0.000 0.739 22 K HN 0.042 nan 8.250 nan 0.000 0.457 23 R N 0.050 120.610 120.500 0.101 0.000 2.317 23 R HA 0.093 4.450 4.340 0.027 0.000 0.208 23 R C 0.522 176.981 176.300 0.264 0.000 0.914 23 R CA 0.453 56.666 56.100 0.188 0.000 1.060 23 R CB 0.456 30.874 30.300 0.197 0.000 1.015 23 R HN 0.538 nan 8.270 nan 0.000 0.498 24 G N 0.563 109.450 108.800 0.145 0.000 2.137 24 G HA2 -0.272 3.704 3.960 0.027 0.000 0.237 24 G HA3 -0.272 3.704 3.960 0.027 0.000 0.237 24 G C -0.161 174.648 174.900 -0.151 0.000 1.002 24 G CA -0.177 44.915 45.100 -0.014 0.000 0.702 24 G HN 0.176 nan 8.290 nan 0.000 0.515 25 F N -0.883 119.059 119.950 -0.013 0.000 2.557 25 F HA 0.731 5.272 4.527 0.024 0.000 0.336 25 F C 1.260 177.064 175.800 0.006 0.000 1.058 25 F CA -0.903 57.083 58.000 -0.024 0.000 0.988 25 F CB 1.772 40.736 39.000 -0.061 0.000 1.275 25 F HN -0.111 nan 8.300 nan 0.000 0.488 26 K N 0.140 120.657 120.400 0.196 0.000 2.585 26 K HA 0.243 4.579 4.320 0.027 0.000 0.210 26 K C -0.759 175.907 176.600 0.109 0.000 1.294 26 K CA -0.174 56.218 56.287 0.175 0.000 1.025 26 K CB 1.136 33.708 32.500 0.121 0.000 1.076 26 K HN 0.425 nan 8.250 nan 0.000 0.613 27 K N 1.307 121.719 120.400 0.019 0.000 2.435 27 K HA 0.546 4.882 4.320 0.027 0.000 0.251 27 K C -0.924 175.538 176.600 -0.230 0.000 0.954 27 K CA -0.979 55.260 56.287 -0.081 0.000 0.820 27 K CB 2.983 35.502 32.500 0.032 0.000 1.292 27 K HN -0.083 nan 8.250 nan 0.000 0.436 28 V N -1.862 117.884 119.914 -0.281 0.000 3.159 28 V HA 0.822 4.958 4.120 0.027 0.000 0.308 28 V C -1.291 174.764 176.094 -0.065 0.000 1.190 28 V CA -0.809 61.335 62.300 -0.259 0.000 1.037 28 V CB 1.865 33.422 31.823 -0.443 0.000 1.060 28 V HN 0.547 nan 8.190 nan 0.000 0.437 29 V N 3.032 122.914 119.914 -0.053 0.000 3.049 29 V HA 0.967 5.103 4.120 0.027 0.000 0.309 29 V C -1.596 174.476 176.094 -0.036 0.000 1.148 29 V CA -0.324 61.919 62.300 -0.096 0.000 0.990 29 V CB 2.329 34.086 31.823 -0.110 0.000 1.039 29 V HN 1.751 nan 8.190 nan 0.000 0.430 30 Y N 1.796 122.033 120.300 -0.106 0.000 2.624 30 Y HA 0.826 5.394 4.550 0.030 0.000 0.334 30 Y C -0.153 175.703 175.900 -0.073 0.000 1.155 30 Y CA -0.728 57.320 58.100 -0.087 0.000 1.046 30 Y CB 1.139 39.559 38.460 -0.067 0.000 1.316 30 Y HN 0.879 nan 8.280 nan 0.000 0.457 31 G N 1.701 110.563 108.800 0.104 0.000 2.339 31 G HA2 0.470 4.446 3.960 0.027 0.000 0.287 31 G HA3 0.470 4.446 3.960 0.027 0.000 0.287 31 G C -1.782 173.202 174.900 0.140 0.000 1.163 31 G CA -0.550 44.577 45.100 0.044 0.000 0.872 31 G HN 0.698 nan 8.290 nan 0.000 0.464 32 L N 3.413 124.671 121.223 0.057 0.000 2.277 32 L HA 0.380 4.736 4.340 0.027 0.000 0.284 32 L C 1.410 178.297 176.870 0.028 0.000 1.028 32 L CA -0.209 54.686 54.840 0.092 0.000 0.835 32 L CB 1.470 43.568 42.059 0.064 0.000 1.215 32 L HN 0.528 nan 8.230 nan 0.000 0.425 33 S N 1.784 117.503 115.700 0.032 0.000 2.503 33 S HA 0.316 4.803 4.470 0.027 0.000 0.217 33 S C 1.274 175.876 174.600 0.002 0.000 0.999 33 S CA 0.317 58.524 58.200 0.012 0.000 0.914 33 S CB 0.146 63.354 63.200 0.013 0.000 0.782 33 S HN 1.258 nan 8.310 nan 0.000 0.520 34 G N 0.334 109.138 108.800 0.006 0.000 2.179 34 G HA2 -0.042 3.934 3.960 0.027 0.000 0.220 34 G HA3 -0.042 3.934 3.960 0.027 0.000 0.220 34 G C 0.376 175.283 174.900 0.012 0.000 0.990 34 G CA -0.207 44.894 45.100 0.002 0.000 0.646 34 G HN 1.023 nan 8.290 nan 0.000 0.517 35 G N -0.895 107.914 108.800 0.015 0.000 2.522 35 G HA2 0.620 4.596 3.960 0.027 0.000 0.304 35 G HA3 0.620 4.596 3.960 0.027 0.000 0.304 35 G C 1.064 175.975 174.900 0.018 0.000 1.210 35 G CA 0.064 45.177 45.100 0.021 0.000 0.960 35 G HN 0.754 nan 8.290 nan 0.000 0.497 36 L N -0.382 120.858 121.223 0.028 0.000 2.017 36 L HA -0.025 4.332 4.340 0.027 0.000 0.208 36 L C 2.311 179.175 176.870 -0.009 0.000 1.073 36 L CA 2.076 56.929 54.840 0.023 0.000 0.745 36 L CB -0.464 41.631 42.059 0.060 0.000 0.894 36 L HN 0.552 nan 8.230 nan 0.000 0.432 37 D N -0.627 119.765 120.400 -0.012 0.000 2.106 37 D HA -0.200 4.456 4.640 0.027 0.000 0.191 37 D C 2.263 178.529 176.300 -0.057 0.000 0.997 37 D CA 2.004 55.982 54.000 -0.036 0.000 0.834 37 D CB -0.272 40.510 40.800 -0.031 0.000 0.956 37 D HN 0.554 nan 8.370 nan 0.000 0.448 38 S N 0.913 116.592 115.700 -0.035 0.000 2.402 38 S HA -0.029 4.457 4.470 0.027 0.000 0.229 38 S C 2.175 176.723 174.600 -0.087 0.000 1.021 38 S CA 1.107 59.282 58.200 -0.042 0.000 0.974 38 S CB -0.206 63.020 63.200 0.044 0.000 0.800 38 S HN 0.277 nan 8.310 nan 0.000 0.484 39 A N 1.584 124.368 122.820 -0.061 0.000 1.902 39 A HA 0.084 4.420 4.320 0.027 0.000 0.217 39 A C 2.395 179.877 177.584 -0.171 0.000 1.181 39 A CA 1.552 53.536 52.037 -0.087 0.000 0.623 39 A CB -1.063 17.909 19.000 -0.047 0.000 0.818 39 A HN 0.434 nan 8.150 nan 0.000 0.443 40 V N -0.444 119.382 119.914 -0.146 0.000 2.295 40 V HA -0.215 3.922 4.120 0.027 0.000 0.246 40 V C 2.573 178.541 176.094 -0.209 0.000 1.049 40 V CA 1.967 64.169 62.300 -0.163 0.000 1.024 40 V CB -0.674 31.085 31.823 -0.106 0.000 0.648 40 V HN 0.369 nan 8.190 nan 0.000 0.447 41 V N 0.859 120.630 119.914 -0.238 0.000 2.343 41 V HA -0.167 3.969 4.120 0.027 0.000 0.247 41 V C 2.624 178.412 176.094 -0.510 0.000 1.051 41 V CA 2.129 64.237 62.300 -0.320 0.000 1.036 41 V CB -1.355 30.270 31.823 -0.330 0.000 0.654 41 V HN 0.614 nan 8.190 nan 0.000 0.451 42 G N -0.205 108.216 108.800 -0.632 0.000 2.418 42 G HA2 -0.204 3.772 3.960 0.027 0.000 0.217 42 G HA3 -0.204 3.772 3.960 0.027 0.000 0.217 42 G C 1.661 176.388 174.900 -0.288 0.000 1.158 42 G CA 1.257 45.991 45.100 -0.611 0.000 0.771 42 G HN 0.391 nan 8.290 nan 0.000 0.545 43 V N 0.874 120.581 119.914 -0.344 0.000 2.358 43 V HA -0.096 4.041 4.120 0.027 0.000 0.246 43 V C 2.904 178.859 176.094 -0.231 0.000 1.047 43 V CA 1.345 63.390 62.300 -0.425 0.000 1.035 43 V CB -0.394 31.030 31.823 -0.664 0.000 0.658 43 V HN 0.332 nan 8.190 nan 0.000 0.452 44 L N -0.910 120.201 121.223 -0.187 0.000 2.046 44 L HA -0.199 4.157 4.340 0.027 0.000 0.208 44 L C 2.610 179.458 176.870 -0.037 0.000 1.077 44 L CA 1.511 56.291 54.840 -0.100 0.000 0.747 44 L CB -0.722 41.287 42.059 -0.083 0.000 0.896 44 L HN 0.362 nan 8.230 nan 0.000 0.432 45 C N -0.880 118.408 119.300 -0.020 0.000 2.422 45 C HA -0.143 4.333 4.460 0.027 0.000 0.279 45 C C 2.869 177.993 174.990 0.223 0.000 1.305 45 C CA 0.456 59.584 59.018 0.182 0.000 1.757 45 C CB -0.688 27.136 27.740 0.140 0.000 1.962 45 C HN 0.540 nan 8.230 nan 0.000 0.499 46 Q N 1.507 121.370 119.800 0.105 0.000 2.079 46 Q HA -0.146 4.210 4.340 0.027 0.000 0.200 46 Q C 2.099 178.145 176.000 0.077 0.000 0.974 46 Q CA 1.598 57.474 55.803 0.122 0.000 0.840 46 Q CB -0.258 28.538 28.738 0.098 0.000 0.898 46 Q HN 0.624 nan 8.270 nan 0.000 0.430 47 K N -0.495 119.917 120.400 0.020 0.000 2.147 47 K HA -0.072 4.264 4.320 0.027 0.000 0.205 47 K C 2.090 178.646 176.600 -0.074 0.000 1.049 47 K CA 1.265 57.547 56.287 -0.010 0.000 0.936 47 K CB 0.228 32.714 32.500 -0.024 0.000 0.722 47 K HN 0.066 nan 8.250 nan 0.000 0.446 48 V N -0.221 119.602 119.914 -0.152 0.000 2.426 48 V HA -0.087 4.049 4.120 0.027 0.000 0.242 48 V C 1.434 177.198 176.094 -0.551 0.000 1.036 48 V CA 1.412 63.450 62.300 -0.437 0.000 1.044 48 V CB -0.236 31.143 31.823 -0.740 0.000 0.688 48 V HN 0.144 nan 8.190 nan 0.000 0.462 49 F N -1.032 118.938 119.950 0.033 0.000 2.704 49 F HA 0.323 4.867 4.527 0.030 0.000 0.304 49 F C 1.463 177.298 175.800 0.059 0.000 1.094 49 F CA -0.384 57.645 58.000 0.048 0.000 1.275 49 F CB 0.042 39.079 39.000 0.061 0.000 1.073 49 F HN -0.123 nan 8.300 nan 0.000 0.586 50 K N 0.451 120.962 120.400 0.185 0.000 1.692 50 K HA -0.401 3.935 4.320 0.027 0.000 0.132 50 K C 1.395 178.096 176.600 0.169 0.000 1.028 50 K CA 2.010 58.384 56.287 0.145 0.000 0.304 50 K CB -1.397 31.164 32.500 0.101 0.000 0.686 50 K HN 0.360 nan 8.250 nan 0.000 0.815 51 E N 1.504 121.789 120.200 0.142 0.000 2.418 51 E HA -0.036 4.330 4.350 0.027 0.000 0.197 51 E C 1.023 177.718 176.600 0.158 0.000 1.026 51 E CA 0.427 56.907 56.400 0.134 0.000 0.862 51 E CB 0.012 29.773 29.700 0.102 0.000 0.799 51 E HN 0.264 nan 8.360 nan 0.000 0.518 52 N N 0.253 119.065 118.700 0.187 0.000 2.461 52 N HA 0.028 4.784 4.740 0.027 0.000 0.188 52 N C -0.600 175.002 175.510 0.153 0.000 1.134 52 N CA 0.301 53.455 53.050 0.173 0.000 0.878 52 N CB 0.814 39.419 38.487 0.196 0.000 0.972 52 N HN 0.026 nan 8.380 nan 0.000 0.456 53 A N 0.464 123.407 122.820 0.205 0.000 2.258 53 A HA 0.301 4.638 4.320 0.027 0.000 0.316 53 A C -0.678 177.014 177.584 0.179 0.000 1.279 53 A CA -0.499 51.659 52.037 0.202 0.000 0.876 53 A CB 0.696 19.888 19.000 0.320 0.000 1.170 53 A HN 0.213 nan 8.150 nan 0.000 0.520 54 H N 2.113 121.165 119.070 -0.029 0.000 2.469 54 H HA 0.651 5.225 4.556 0.030 0.000 0.342 54 H C -0.449 174.524 175.328 -0.593 0.000 1.115 54 H CA -0.047 55.892 56.048 -0.183 0.000 1.204 54 H CB 1.859 31.547 29.762 -0.124 0.000 1.492 54 H HN 0.757 nan 8.280 nan 0.000 0.499 55 A N 5.882 128.236 122.820 -0.778 0.000 2.292 55 A HA 0.414 4.751 4.320 0.027 0.000 0.319 55 A C -0.814 176.488 177.584 -0.470 0.000 1.206 55 A CA -0.703 50.812 52.037 -0.871 0.000 0.835 55 A CB 0.544 19.276 19.000 -0.447 0.000 1.164 55 A HN 0.680 nan 8.150 nan 0.000 0.505 56 L N 3.423 124.401 121.223 -0.408 0.000 2.294 56 L HA 0.393 4.749 4.340 0.027 0.000 0.283 56 L C -1.464 175.347 176.870 -0.098 0.000 1.015 56 L CA -0.819 53.893 54.840 -0.214 0.000 0.831 56 L CB 1.210 43.108 42.059 -0.269 0.000 1.217 56 L HN 0.618 nan 8.230 nan 0.000 0.420 57 L N 5.902 127.110 121.223 -0.025 0.000 2.264 57 L HA 0.407 4.763 4.340 0.027 0.000 0.289 57 L C -0.019 176.866 176.870 0.024 0.000 1.044 57 L CA 0.453 55.288 54.840 -0.008 0.000 0.807 57 L CB 1.261 43.308 42.059 -0.020 0.000 1.192 57 L HN 0.573 nan 8.230 nan 0.000 0.425 58 M N 6.049 125.661 119.600 0.021 0.000 2.236 58 M HA 0.307 4.804 4.480 0.027 0.000 0.228 58 M C -2.408 173.897 176.300 0.008 0.000 0.906 58 M CA -1.467 53.850 55.300 0.028 0.000 0.761 58 M CB 1.220 33.866 32.600 0.078 0.000 1.439 58 M HN 0.266 nan 8.290 nan 0.000 0.394 59 P HA 0.151 nan 4.420 nan 0.000 0.271 59 P C -0.370 176.926 177.300 -0.005 0.000 1.218 59 P CA 0.066 63.161 63.100 -0.008 0.000 0.780 59 P CB 1.230 32.922 31.700 -0.014 0.000 0.901 60 S N 0.791 116.500 115.700 0.014 0.000 2.718 60 S HA 0.283 4.769 4.470 0.027 0.000 0.292 60 S C 1.365 175.987 174.600 0.037 0.000 1.125 60 S CA -0.409 57.812 58.200 0.035 0.000 1.013 60 S CB 0.190 63.421 63.200 0.052 0.000 1.192 60 S HN 0.337 nan 8.310 nan 0.000 0.535 61 S N -0.449 115.286 115.700 0.059 0.000 2.453 61 S HA 0.004 4.490 4.470 0.027 0.000 0.231 61 S C 1.379 176.014 174.600 0.058 0.000 1.005 61 S CA 0.685 58.919 58.200 0.056 0.000 0.949 61 S CB -0.187 63.059 63.200 0.076 0.000 0.774 61 S HN 0.580 nan 8.310 nan 0.000 0.510 62 V N 0.869 120.823 119.914 0.067 0.000 3.661 62 V HA 0.247 4.383 4.120 0.027 0.000 0.271 62 V C 0.239 176.361 176.094 0.046 0.000 1.315 62 V CA 0.089 62.431 62.300 0.070 0.000 1.072 62 V CB 0.137 32.024 31.823 0.108 0.000 0.830 62 V HN 0.256 nan 8.190 nan 0.000 0.443 63 S N 2.381 118.100 115.700 0.032 0.000 2.558 63 S HA 0.183 4.669 4.470 0.027 0.000 0.293 63 S C 0.187 174.793 174.600 0.009 0.000 1.292 63 S CA 0.309 58.516 58.200 0.013 0.000 1.063 63 S CB 0.285 63.490 63.200 0.007 0.000 0.831 63 S HN 0.437 nan 8.310 nan 0.000 0.499 64 M N 5.898 125.498 119.600 0.000 0.000 2.219 64 M HA 0.095 4.591 4.480 0.027 0.000 0.353 64 M C -1.009 175.291 176.300 -0.001 0.000 1.304 64 M CA -1.688 53.612 55.300 0.001 0.000 1.115 64 M CB 0.375 32.972 32.600 -0.004 0.000 1.664 64 M HN 0.457 nan 8.290 nan 0.000 0.459 65 P HA -0.146 nan 4.420 nan 0.000 0.218 65 P C 1.048 178.344 177.300 -0.006 0.000 1.149 65 P CA 2.070 65.169 63.100 -0.002 0.000 0.817 65 P CB -0.133 31.568 31.700 0.002 0.000 0.785 66 E N 0.880 121.079 120.200 -0.003 0.000 2.153 66 E HA -0.223 4.143 4.350 0.027 0.000 0.194 66 E C 1.790 178.386 176.600 -0.008 0.000 0.988 66 E CA 1.704 58.101 56.400 -0.004 0.000 0.811 66 E CB -1.817 27.884 29.700 0.001 0.000 0.746 66 E HN 0.508 nan 8.360 nan 0.000 0.466 67 N N -0.757 117.938 118.700 -0.008 0.000 2.142 67 N HA -0.119 4.637 4.740 0.027 0.000 0.186 67 N C 2.084 177.582 175.510 -0.021 0.000 1.023 67 N CA 1.263 54.306 53.050 -0.010 0.000 0.852 67 N CB -0.089 38.393 38.487 -0.009 0.000 0.998 67 N HN 0.368 nan 8.380 nan 0.000 0.424 68 K N 0.730 121.115 120.400 -0.025 0.000 2.097 68 K HA -0.073 4.263 4.320 0.027 0.000 0.205 68 K C 1.675 178.239 176.600 -0.059 0.000 1.050 68 K CA 1.240 57.502 56.287 -0.043 0.000 0.938 68 K CB 0.061 32.540 32.500 -0.034 0.000 0.718 68 K HN 0.064 nan 8.250 nan 0.000 0.442 69 T N 1.542 116.071 114.554 -0.041 0.000 2.746 69 T HA -0.116 4.250 4.350 0.027 0.000 0.267 69 T C 1.096 175.770 174.700 -0.044 0.000 1.039 69 T CA 1.576 63.651 62.100 -0.042 0.000 1.142 69 T CB -0.272 68.583 68.868 -0.022 0.000 0.866 69 T HN 0.308 nan 8.240 nan 0.000 0.444 70 D N 1.284 121.666 120.400 -0.029 0.000 2.178 70 D HA 0.035 4.691 4.640 0.027 0.000 0.202 70 D C 2.322 178.606 176.300 -0.027 0.000 0.974 70 D CA 1.042 55.032 54.000 -0.017 0.000 0.841 70 D CB -0.378 40.421 40.800 -0.001 0.000 0.953 70 D HN 0.411 nan 8.370 nan 0.000 0.478 71 A N 0.729 123.520 122.820 -0.049 0.000 1.898 71 A HA -0.082 4.254 4.320 0.027 0.000 0.216 71 A C 2.373 179.873 177.584 -0.139 0.000 1.181 71 A CA 0.736 52.732 52.037 -0.068 0.000 0.620 71 A CB -0.710 18.244 19.000 -0.075 0.000 0.819 71 A HN 0.176 nan 8.150 nan 0.000 0.442 72 L N -0.187 120.918 121.223 -0.197 0.000 2.046 72 L HA -0.191 4.166 4.340 0.027 0.000 0.208 72 L C 2.214 178.983 176.870 -0.168 0.000 1.077 72 L CA 1.144 55.797 54.840 -0.313 0.000 0.747 72 L CB -0.608 41.291 42.059 -0.267 0.000 0.896 72 L HN 0.372 nan 8.230 nan 0.000 0.432 73 N N 0.075 118.727 118.700 -0.080 0.000 2.244 73 N HA -0.161 4.595 4.740 0.027 0.000 0.183 73 N C 1.813 177.331 175.510 0.013 0.000 1.016 73 N CA 1.000 54.032 53.050 -0.029 0.000 0.866 73 N CB -0.177 38.301 38.487 -0.015 0.000 0.980 73 N HN 0.195 nan 8.380 nan 0.000 0.430 74 L N 0.848 122.094 121.223 0.037 0.000 2.017 74 L HA -0.105 4.251 4.340 0.027 0.000 0.208 74 L C 2.210 179.201 176.870 0.201 0.000 1.073 74 L CA 1.510 56.442 54.840 0.154 0.000 0.745 74 L CB -0.644 41.484 42.059 0.115 0.000 0.894 74 L HN 0.107 nan 8.230 nan 0.000 0.432 75 C N -0.155 119.191 119.300 0.077 0.000 2.425 75 C HA -0.148 4.328 4.460 0.027 0.000 0.277 75 C C 2.735 177.800 174.990 0.126 0.000 1.280 75 C CA 1.044 60.126 59.018 0.106 0.000 1.744 75 C CB -1.017 26.727 27.740 0.008 0.000 1.989 75 C HN 0.672 nan 8.230 nan 0.000 0.491 76 E N 1.153 121.392 120.200 0.066 0.000 2.072 76 E HA -0.202 4.164 4.350 0.027 0.000 0.191 76 E C 1.852 178.452 176.600 0.000 0.000 0.985 76 E CA 1.123 57.552 56.400 0.049 0.000 0.801 76 E CB -0.153 29.560 29.700 0.021 0.000 0.750 76 E HN 0.480 nan 8.360 nan 0.000 0.452 77 K N -0.224 120.150 120.400 -0.042 0.000 2.148 77 K HA -0.087 4.249 4.320 0.027 0.000 0.204 77 K C 1.474 177.824 176.600 -0.416 0.000 1.050 77 K CA 0.836 56.977 56.287 -0.244 0.000 0.942 77 K CB -0.170 32.133 32.500 -0.328 0.000 0.724 77 K HN 0.211 nan 8.250 nan 0.000 0.446 78 F N 0.870 120.833 119.950 0.021 0.000 2.654 78 F HA 0.162 4.705 4.527 0.026 0.000 0.303 78 F C 0.233 176.059 175.800 0.042 0.000 1.099 78 F CA -0.336 57.681 58.000 0.028 0.000 1.270 78 F CB 0.087 39.104 39.000 0.029 0.000 1.024 78 F HN -0.221 nan 8.300 nan 0.000 0.548 79 S N 1.340 117.130 115.700 0.150 0.000 3.631 79 S HA -0.221 4.266 4.470 0.027 0.000 0.366 79 S C 0.061 174.749 174.600 0.147 0.000 0.993 79 S CA 0.193 58.468 58.200 0.124 0.000 1.167 79 S CB -2.031 61.224 63.200 0.092 0.000 0.909 79 S HN 0.328 nan 8.310 nan 0.000 0.478 80 I N 2.824 123.497 120.570 0.172 0.000 2.304 80 I HA 0.272 4.458 4.170 0.027 0.000 0.291 80 I C -1.641 174.540 176.117 0.107 0.000 1.018 80 I CA -2.305 59.083 61.300 0.148 0.000 1.260 80 I CB 0.996 39.098 38.000 0.170 0.000 1.390 80 I HN 0.010 nan 8.210 nan 0.000 0.475 81 P HA 0.068 nan 4.420 nan 0.000 0.268 81 P C -1.456 175.581 177.300 -0.439 0.000 1.204 81 P CA 0.359 63.388 63.100 -0.118 0.000 0.768 81 P CB 0.481 32.172 31.700 -0.014 0.000 0.842 82 Y N -0.927 119.092 120.300 -0.469 0.000 2.644 82 Y HA 0.822 5.388 4.550 0.027 0.000 0.338 82 Y C -1.085 174.724 175.900 -0.150 0.000 1.119 82 Y CA -1.092 56.675 58.100 -0.554 0.000 1.060 82 Y CB 0.957 39.258 38.460 -0.264 0.000 1.294 82 Y HN 0.253 nan 8.280 nan 0.000 0.472 83 T N 1.400 116.056 114.554 0.170 0.000 2.933 83 T HA 0.292 4.659 4.350 0.027 0.000 0.305 83 T C -1.792 173.042 174.700 0.224 0.000 1.092 83 T CA -0.795 61.428 62.100 0.205 0.000 1.008 83 T CB 1.845 70.872 68.868 0.266 0.000 1.102 83 T HN 0.733 nan 8.240 nan 0.000 0.469 84 E N 2.120 122.448 120.200 0.213 0.000 2.129 84 E HA 0.421 4.787 4.350 0.027 0.000 0.268 84 E C -1.767 174.931 176.600 0.163 0.000 0.900 84 E CA -0.691 55.809 56.400 0.166 0.000 0.755 84 E CB 0.888 30.680 29.700 0.155 0.000 1.117 84 E HN 0.612 nan 8.360 nan 0.000 0.410 85 Y N 3.542 123.826 120.300 -0.026 0.000 2.349 85 Y HA 0.247 4.813 4.550 0.026 0.000 0.324 85 Y C -0.656 175.184 175.900 -0.099 0.000 1.005 85 Y CA -0.733 57.316 58.100 -0.086 0.000 1.240 85 Y CB 1.483 39.843 38.460 -0.167 0.000 1.117 85 Y HN 0.418 nan 8.280 nan 0.000 0.463 86 S N 6.050 121.465 115.700 -0.476 0.000 2.528 86 S HA 0.251 4.737 4.470 0.027 0.000 0.277 86 S C 0.944 175.269 174.600 -0.458 0.000 1.297 86 S CA -0.438 57.554 58.200 -0.347 0.000 1.052 86 S CB 0.021 63.092 63.200 -0.215 0.000 0.917 86 S HN 0.758 nan 8.310 nan 0.000 0.492 87 I N 2.748 123.223 120.570 -0.159 0.000 3.928 87 I HA 0.379 4.565 4.170 0.027 0.000 0.335 87 I C 1.679 177.902 176.117 0.178 0.000 1.325 87 I CA -0.111 61.235 61.300 0.077 0.000 1.107 87 I CB -0.367 37.717 38.000 0.139 0.000 1.014 87 I HN 0.595 nan 8.210 nan 0.000 0.400 88 A N 3.274 126.119 122.820 0.042 0.000 1.908 88 A HA -0.057 4.279 4.320 0.027 0.000 0.218 88 A C 0.395 178.015 177.584 0.060 0.000 1.181 88 A CA 1.823 53.893 52.037 0.055 0.000 0.627 88 A CB -1.950 17.052 19.000 0.004 0.000 0.818 88 A HN 0.462 nan 8.150 nan 0.000 0.445 89 P HA -0.160 nan 4.420 nan 0.000 0.220 89 P C 0.805 178.049 177.300 -0.093 0.000 1.148 89 P CA 1.248 64.275 63.100 -0.122 0.000 0.803 89 P CB -0.227 31.306 31.700 -0.279 0.000 0.782 90 Y N 1.682 122.061 120.300 0.131 0.000 2.231 90 Y HA -0.100 4.459 4.550 0.014 0.000 0.294 90 Y C 2.364 178.466 175.900 0.337 0.000 1.120 90 Y CA 1.493 59.739 58.100 0.243 0.000 1.141 90 Y CB -1.264 37.369 38.460 0.288 0.000 1.022 90 Y HN 0.067 nan 8.280 nan 0.000 0.523 91 D N -0.059 120.616 120.400 0.457 0.000 2.264 91 D HA -0.119 4.537 4.640 0.027 0.000 0.208 91 D C 1.937 178.430 176.300 0.323 0.000 0.966 91 D CA 1.043 55.306 54.000 0.438 0.000 0.864 91 D CB -0.416 40.561 40.800 0.295 0.000 0.933 91 D HN 0.217 nan 8.370 nan 0.000 0.499 92 A N 0.701 123.646 122.820 0.208 0.000 1.930 92 A HA -0.035 4.301 4.320 0.027 0.000 0.217 92 A C 2.350 179.984 177.584 0.085 0.000 1.175 92 A CA 1.087 53.199 52.037 0.124 0.000 0.627 92 A CB -0.728 18.309 19.000 0.062 0.000 0.815 92 A HN 0.333 nan 8.150 nan 0.000 0.443 93 I N -2.067 118.542 120.570 0.065 0.000 2.252 93 I HA -0.197 3.990 4.170 0.027 0.000 0.245 93 I C 2.347 178.345 176.117 -0.199 0.000 1.102 93 I CA 1.405 62.628 61.300 -0.129 0.000 1.385 93 I CB -0.399 37.524 38.000 -0.129 0.000 1.064 93 I HN 0.412 nan 8.210 nan 0.000 0.414 94 F N 1.758 121.660 119.950 -0.079 0.000 2.126 94 F HA -0.256 4.286 4.527 0.025 0.000 0.299 94 F C 2.678 178.535 175.800 0.095 0.000 1.096 94 F CA 1.833 59.815 58.000 -0.030 0.000 1.255 94 F CB -0.217 38.689 39.000 -0.156 0.000 0.997 94 F HN -0.074 nan 8.300 nan 0.000 0.479 95 S N -0.984 114.899 115.700 0.306 0.000 2.382 95 S HA -0.209 4.277 4.470 0.027 0.000 0.228 95 S C 2.224 176.866 174.600 0.070 0.000 1.027 95 S CA 1.252 59.582 58.200 0.217 0.000 0.991 95 S CB -0.566 62.751 63.200 0.195 0.000 0.823 95 S HN 0.506 nan 8.310 nan 0.000 0.469 96 S N 0.478 116.187 115.700 0.016 0.000 2.387 96 S HA -0.123 4.363 4.470 0.027 0.000 0.226 96 S C 1.730 176.335 174.600 0.009 0.000 1.026 96 S CA 0.990 59.197 58.200 0.013 0.000 0.972 96 S CB -0.300 62.913 63.200 0.022 0.000 0.814 96 S HN 0.555 nan 8.310 nan 0.000 0.477 97 H N -0.479 118.387 119.070 -0.340 0.000 2.436 97 H HA 0.271 4.843 4.556 0.027 0.000 0.294 97 H C -0.239 174.443 175.328 -1.077 0.000 1.048 97 H CA 0.392 55.995 56.048 -0.741 0.000 1.353 97 H CB -0.113 29.062 29.762 -0.977 0.000 1.414 97 H HN 0.428 nan 8.280 nan 0.000 0.536 98 F N 0.270 120.075 119.950 -0.241 0.000 2.622 98 F HA 0.333 4.875 4.527 0.025 0.000 0.338 98 F C 1.058 176.786 175.800 -0.121 0.000 1.334 98 F CA -0.656 57.184 58.000 -0.267 0.000 1.179 98 F CB 0.859 39.526 39.000 -0.554 0.000 1.471 98 F HN -0.185 nan 8.300 nan 0.000 0.576 99 K N -0.032 120.389 120.400 0.034 0.000 2.097 99 K HA -0.106 4.230 4.320 0.027 0.000 0.206 99 K C 0.501 177.146 176.600 0.074 0.000 1.049 99 K CA 1.253 57.574 56.287 0.056 0.000 0.933 99 K CB 0.113 32.626 32.500 0.020 0.000 0.717 99 K HN 0.403 nan 8.250 nan 0.000 0.442 100 D N 0.686 121.127 120.400 0.069 0.000 2.325 100 D HA 0.086 4.743 4.640 0.027 0.000 0.225 100 D C -0.026 176.322 176.300 0.080 0.000 1.096 100 D CA 0.080 54.117 54.000 0.061 0.000 0.844 100 D CB 0.199 41.023 40.800 0.040 0.000 0.925 100 D HN 0.124 nan 8.370 nan 0.000 0.513 101 A N 1.266 124.162 122.820 0.126 0.000 2.498 101 A HA 0.269 4.605 4.320 0.027 0.000 0.239 101 A C 1.017 178.664 177.584 0.104 0.000 1.068 101 A CA -0.308 51.810 52.037 0.136 0.000 0.766 101 A CB 0.324 19.471 19.000 0.246 0.000 1.003 101 A HN 0.198 nan 8.150 nan 0.000 0.497 102 S N 1.933 117.675 115.700 0.069 0.000 2.576 102 S HA 0.215 4.701 4.470 0.027 0.000 0.272 102 S C 1.080 175.693 174.600 0.021 0.000 1.352 102 S CA -0.214 58.002 58.200 0.027 0.000 1.021 102 S CB 0.220 63.431 63.200 0.018 0.000 0.887 102 S HN 0.563 nan 8.310 nan 0.000 0.542 103 L N 1.099 122.284 121.223 -0.062 0.000 2.083 103 L HA -0.116 4.240 4.340 0.027 0.000 0.209 103 L C 2.875 179.754 176.870 0.016 0.000 1.083 103 L CA 1.568 56.342 54.840 -0.111 0.000 0.752 103 L CB -1.257 40.509 42.059 -0.488 0.000 0.899 103 L HN 0.821 nan 8.230 nan 0.000 0.433 104 T N -0.917 113.652 114.554 0.025 0.000 2.737 104 T HA -0.155 4.212 4.350 0.027 0.000 0.265 104 T C 2.059 176.793 174.700 0.057 0.000 1.038 104 T CA 1.028 63.168 62.100 0.067 0.000 1.144 104 T CB -0.122 68.782 68.868 0.061 0.000 0.866 104 T HN 0.264 nan 8.240 nan 0.000 0.434 105 R N 0.989 121.523 120.500 0.057 0.000 2.073 105 R HA -0.044 4.312 4.340 0.027 0.000 0.234 105 R C 2.563 178.868 176.300 0.009 0.000 1.134 105 R CA 1.290 57.427 56.100 0.062 0.000 0.952 105 R CB -0.169 30.195 30.300 0.106 0.000 0.850 105 R HN 0.397 nan 8.270 nan 0.000 0.433 106 K N -0.560 119.868 120.400 0.047 0.000 2.057 106 K HA -0.094 4.242 4.320 0.027 0.000 0.207 106 K C 2.160 178.740 176.600 -0.034 0.000 1.049 106 K CA 1.385 57.646 56.287 -0.044 0.000 0.931 106 K CB -0.286 32.287 32.500 0.122 0.000 0.714 106 K HN 0.277 nan 8.250 nan 0.000 0.440 107 G N 1.509 110.340 108.800 0.052 0.000 2.408 107 G HA2 -0.244 3.732 3.960 0.027 0.000 0.217 107 G HA3 -0.244 3.732 3.960 0.027 0.000 0.217 107 G C 1.314 176.215 174.900 0.001 0.000 1.150 107 G CA 0.663 45.799 45.100 0.060 0.000 0.776 107 G HN 0.186 nan 8.290 nan 0.000 0.542 108 N N 0.111 118.810 118.700 -0.000 0.000 2.166 108 N HA -0.090 4.667 4.740 0.027 0.000 0.186 108 N C 1.720 177.220 175.510 -0.017 0.000 1.019 108 N CA 0.625 53.671 53.050 -0.007 0.000 0.856 108 N CB -0.461 38.038 38.487 0.020 0.000 0.993 108 N HN 0.317 nan 8.380 nan 0.000 0.426 109 F N 1.341 121.142 119.950 -0.249 0.000 2.134 109 F HA -0.157 4.386 4.527 0.026 0.000 0.299 109 F C 2.285 177.969 175.800 -0.195 0.000 1.097 109 F CA 0.850 58.657 58.000 -0.322 0.000 1.264 109 F CB -0.591 37.921 39.000 -0.814 0.000 1.001 109 F HN 0.011 nan 8.300 nan 0.000 0.479 110 C N 0.280 119.468 119.300 -0.187 0.000 2.429 110 C HA -0.084 4.392 4.460 0.027 0.000 0.277 110 C C 3.164 178.061 174.990 -0.155 0.000 1.262 110 C CA 1.180 60.091 59.018 -0.179 0.000 1.733 110 C CB -1.759 25.957 27.740 -0.040 0.000 2.010 110 C HN 0.613 nan 8.230 nan 0.000 0.483 111 A N 0.273 123.029 122.820 -0.107 0.000 1.972 111 A HA -0.191 4.145 4.320 0.027 0.000 0.219 111 A C 2.188 179.714 177.584 -0.096 0.000 1.169 111 A CA 1.444 53.435 52.037 -0.076 0.000 0.635 111 A CB -0.461 18.503 19.000 -0.060 0.000 0.810 111 A HN 0.689 nan 8.150 nan 0.000 0.446 112 R N -0.845 119.564 120.500 -0.152 0.000 2.153 112 R HA 0.150 4.506 4.340 0.027 0.000 0.218 112 R C 1.897 178.029 176.300 -0.280 0.000 1.072 112 R CA 0.790 56.791 56.100 -0.164 0.000 0.990 112 R CB -0.314 29.911 30.300 -0.124 0.000 0.889 112 R HN 0.489 nan 8.270 nan 0.000 0.452 113 L N 0.207 121.186 121.223 -0.407 0.000 2.056 113 L HA -0.138 4.218 4.340 0.027 0.000 0.207 113 L C 2.434 179.174 176.870 -0.216 0.000 1.078 113 L CA 1.342 55.906 54.840 -0.460 0.000 0.749 113 L CB -0.273 41.539 42.059 -0.411 0.000 0.901 113 L HN 0.131 nan 8.230 nan 0.000 0.433 114 R N -0.580 119.893 120.500 -0.046 0.000 2.096 114 R HA -0.174 4.182 4.340 0.027 0.000 0.235 114 R C 2.260 178.593 176.300 0.056 0.000 1.127 114 R CA 1.320 57.470 56.100 0.085 0.000 0.968 114 R CB -0.411 29.921 30.300 0.053 0.000 0.861 114 R HN 0.342 nan 8.270 nan 0.000 0.440 115 M N 1.033 120.634 119.600 0.002 0.000 2.117 115 M HA -0.099 4.397 4.480 0.027 0.000 0.262 115 M C 2.098 178.442 176.300 0.073 0.000 1.065 115 M CA 2.087 57.434 55.300 0.078 0.000 1.114 115 M CB -0.543 32.082 32.600 0.040 0.000 1.361 115 M HN 0.130 nan 8.290 nan 0.000 0.408 116 A N -0.218 122.513 122.820 -0.148 0.000 1.933 116 A HA -0.164 4.172 4.320 0.027 0.000 0.218 116 A C 1.902 179.333 177.584 -0.255 0.000 1.175 116 A CA 1.539 53.410 52.037 -0.276 0.000 0.628 116 A CB -1.172 17.500 19.000 -0.547 0.000 0.814 116 A HN 0.597 nan 8.150 nan 0.000 0.444 117 F N -0.576 119.364 119.950 -0.017 0.000 2.293 117 F HA 0.040 4.575 4.527 0.014 0.000 0.297 117 F C 2.066 177.873 175.800 0.012 0.000 1.089 117 F CA 0.522 58.504 58.000 -0.030 0.000 1.377 117 F CB -0.176 38.807 39.000 -0.029 0.000 1.051 117 F HN 0.090 nan 8.300 nan 0.000 0.511 118 L N -1.285 120.040 121.223 0.169 0.000 2.046 118 L HA -0.246 4.110 4.340 0.027 0.000 0.208 118 L C 2.140 179.004 176.870 -0.010 0.000 1.077 118 L CA 1.478 56.350 54.840 0.055 0.000 0.747 118 L CB -0.616 41.447 42.059 0.007 0.000 0.896 118 L HN 0.150 nan 8.230 nan 0.000 0.432 119 Y N -0.370 119.939 120.300 0.015 0.000 2.314 119 Y HA -0.257 4.307 4.550 0.023 0.000 0.293 119 Y C 2.336 178.240 175.900 0.008 0.000 1.129 119 Y CA 1.633 59.730 58.100 -0.004 0.000 1.201 119 Y CB -0.132 38.303 38.460 -0.042 0.000 0.999 119 Y HN 0.265 nan 8.280 nan 0.000 0.541 120 D N -1.095 119.385 120.400 0.132 0.000 2.097 120 D HA -0.273 4.383 4.640 0.027 0.000 0.197 120 D C 2.042 178.373 176.300 0.051 0.000 0.984 120 D CA 1.254 55.301 54.000 0.078 0.000 0.826 120 D CB -0.378 40.474 40.800 0.087 0.000 0.973 120 D HN 0.369 nan 8.370 nan 0.000 0.460 121 Y N 0.791 121.067 120.300 -0.039 0.000 2.181 121 Y HA -0.233 4.334 4.550 0.029 0.000 0.288 121 Y C 2.569 178.405 175.900 -0.106 0.000 1.146 121 Y CA 2.206 60.252 58.100 -0.090 0.000 1.164 121 Y CB -0.464 37.934 38.460 -0.105 0.000 0.982 121 Y HN 0.128 nan 8.280 nan 0.000 0.515 122 S N -0.262 115.482 115.700 0.074 0.000 2.382 122 S HA -0.225 4.261 4.470 0.027 0.000 0.228 122 S C 1.934 176.513 174.600 -0.036 0.000 1.027 122 S CA 1.394 59.581 58.200 -0.023 0.000 0.991 122 S CB -1.025 62.063 63.200 -0.186 0.000 0.823 122 S HN 0.448 nan 8.310 nan 0.000 0.469 123 L N 2.798 124.009 121.223 -0.019 0.000 2.072 123 L HA 0.071 4.427 4.340 0.027 0.000 0.205 123 L C 2.476 179.316 176.870 -0.050 0.000 1.079 123 L CA 2.111 56.954 54.840 0.004 0.000 0.752 123 L CB -0.721 41.355 42.059 0.028 0.000 0.906 123 L HN 0.572 nan 8.230 nan 0.000 0.436 124 K N -1.351 118.976 120.400 -0.122 0.000 2.365 124 K HA -0.018 4.318 4.320 0.027 0.000 0.199 124 K C 1.339 177.805 176.600 -0.224 0.000 1.045 124 K CA 1.310 57.495 56.287 -0.170 0.000 0.962 124 K CB -0.294 32.078 32.500 -0.214 0.000 0.759 124 K HN 0.431 nan 8.250 nan 0.000 0.469 125 S N 0.155 115.696 115.700 -0.265 0.000 2.559 125 S HA 0.096 4.582 4.470 0.027 0.000 0.226 125 S C -0.561 173.987 174.600 -0.087 0.000 1.000 125 S CA -0.406 57.646 58.200 -0.247 0.000 0.948 125 S CB -0.076 62.864 63.200 -0.434 0.000 0.870 125 S HN 0.296 nan 8.310 nan 0.000 0.497 126 D N 1.250 121.640 120.400 -0.016 0.000 2.746 126 D HA -0.106 4.550 4.640 0.027 0.000 0.241 126 D C -0.633 175.818 176.300 0.252 0.000 1.140 126 D CA 0.981 55.041 54.000 0.101 0.000 0.707 126 D CB -1.582 39.209 40.800 -0.015 0.000 1.034 126 D HN 0.474 nan 8.370 nan 0.000 0.423 127 S N -0.544 115.271 115.700 0.191 0.000 2.667 127 S HA 0.790 5.276 4.470 0.027 0.000 0.292 127 S C 0.210 174.673 174.600 -0.227 0.000 1.126 127 S CA -0.804 57.436 58.200 0.067 0.000 0.881 127 S CB 2.413 65.624 63.200 0.019 0.000 1.132 127 S HN 0.185 nan 8.310 nan 0.000 0.492 128 L N 1.382 122.368 121.223 -0.395 0.000 2.342 128 L HA 0.601 4.958 4.340 0.027 0.000 0.271 128 L C -0.921 175.738 176.870 -0.351 0.000 1.008 128 L CA -1.049 53.477 54.840 -0.524 0.000 0.818 128 L CB 1.701 43.385 42.059 -0.625 0.000 1.296 128 L HN 0.323 nan 8.230 nan 0.000 0.427 129 V N 4.076 123.753 119.914 -0.395 0.000 2.432 129 V HA 0.241 4.377 4.120 0.027 0.000 0.271 129 V C 0.251 176.255 176.094 -0.151 0.000 1.046 129 V CA -0.358 61.753 62.300 -0.315 0.000 0.945 129 V CB 1.163 32.640 31.823 -0.576 0.000 0.992 129 V HN 0.348 nan 8.190 nan 0.000 0.471 130 I N 4.609 125.147 120.570 -0.053 0.000 2.336 130 I HA 0.449 4.635 4.170 0.027 0.000 0.292 130 I C 0.935 177.067 176.117 0.024 0.000 0.991 130 I CA 0.063 61.359 61.300 -0.007 0.000 1.227 130 I CB 0.985 38.988 38.000 0.005 0.000 1.366 130 I HN 0.661 nan 8.210 nan 0.000 0.466 131 G N 3.437 112.250 108.800 0.022 0.000 2.562 131 G HA2 0.448 4.424 3.960 0.027 0.000 0.275 131 G HA3 0.448 4.424 3.960 0.027 0.000 0.275 131 G C 0.425 175.322 174.900 -0.004 0.000 1.196 131 G CA -0.002 45.111 45.100 0.023 0.000 0.908 131 G HN 0.709 nan 8.290 nan 0.000 0.524 132 T N -3.101 111.447 114.554 -0.010 0.000 3.262 132 T HA 0.276 4.642 4.350 0.027 0.000 0.300 132 T C 0.465 175.143 174.700 -0.036 0.000 0.959 132 T CA -0.157 61.923 62.100 -0.033 0.000 0.936 132 T CB 0.052 68.903 68.868 -0.028 0.000 1.169 132 T HN 0.301 nan 8.240 nan 0.000 0.532 133 S N 4.007 119.687 115.700 -0.032 0.000 2.481 133 S HA 0.396 4.882 4.470 0.027 0.000 0.276 133 S C 0.482 175.047 174.600 -0.060 0.000 1.247 133 S CA -0.723 57.454 58.200 -0.038 0.000 1.053 133 S CB 0.175 63.352 63.200 -0.037 0.000 0.925 133 S HN 0.839 nan 8.310 nan 0.000 0.491 134 N N 2.173 120.833 118.700 -0.066 0.000 2.413 134 N HA 0.223 4.979 4.740 0.027 0.000 0.266 134 N C 0.757 176.198 175.510 -0.116 0.000 1.238 134 N CA -0.800 52.189 53.050 -0.102 0.000 0.972 134 N CB 0.415 38.834 38.487 -0.113 0.000 1.210 134 N HN 0.460 nan 8.380 nan 0.000 0.547 135 K N -0.355 119.926 120.400 -0.198 0.000 2.147 135 K HA -0.099 4.237 4.320 0.027 0.000 0.205 135 K C 1.351 177.884 176.600 -0.110 0.000 1.049 135 K CA 1.219 57.340 56.287 -0.278 0.000 0.936 135 K CB -0.151 31.942 32.500 -0.678 0.000 0.722 135 K HN 0.583 nan 8.250 nan 0.000 0.446 136 S N 1.125 116.842 115.700 0.029 0.000 2.356 136 S HA -0.137 4.349 4.470 0.027 0.000 0.223 136 S C 1.587 176.293 174.600 0.176 0.000 1.032 136 S CA 1.444 59.776 58.200 0.219 0.000 1.005 136 S CB -0.211 63.124 63.200 0.225 0.000 0.867 136 S HN 0.416 nan 8.310 nan 0.000 0.449 137 E N 1.002 121.276 120.200 0.123 0.000 2.077 137 E HA -0.126 4.241 4.350 0.027 0.000 0.193 137 E C 2.394 179.046 176.600 0.087 0.000 0.989 137 E CA 0.856 57.358 56.400 0.169 0.000 0.800 137 E CB -0.131 29.649 29.700 0.132 0.000 0.746 137 E HN 0.376 nan 8.360 nan 0.000 0.452 138 R N 0.294 120.802 120.500 0.014 0.000 2.073 138 R HA -0.066 4.290 4.340 0.027 0.000 0.234 138 R C 2.426 178.713 176.300 -0.021 0.000 1.134 138 R CA 1.519 57.600 56.100 -0.031 0.000 0.952 138 R CB -0.229 30.031 30.300 -0.068 0.000 0.850 138 R HN 0.187 nan 8.270 nan 0.000 0.433 139 M N 0.389 119.996 119.600 0.012 0.000 2.159 139 M HA -0.152 4.344 4.480 0.027 0.000 0.263 139 M C 1.969 178.290 176.300 0.036 0.000 1.063 139 M CA 1.523 56.840 55.300 0.030 0.000 1.110 139 M CB -0.099 32.552 32.600 0.086 0.000 1.374 139 M HN 0.154 nan 8.290 nan 0.000 0.411 140 L N -0.894 120.372 121.223 0.071 0.000 2.492 140 L HA 0.124 4.480 4.340 0.027 0.000 0.223 140 L C 1.404 178.318 176.870 0.072 0.000 1.132 140 L CA 0.352 55.240 54.840 0.080 0.000 0.850 140 L CB -0.523 41.609 42.059 0.121 0.000 0.966 140 L HN 0.596 nan 8.230 nan 0.000 0.454 141 G N -0.430 108.387 108.800 0.029 0.000 2.160 141 G HA2 -0.367 3.609 3.960 0.027 0.000 0.251 141 G HA3 -0.367 3.609 3.960 0.027 0.000 0.251 141 G C 0.054 174.989 174.900 0.058 0.000 1.008 141 G CA -0.104 44.974 45.100 -0.036 0.000 0.724 141 G HN 0.339 nan 8.290 nan 0.000 0.514 142 Y N 1.410 121.706 120.300 -0.007 0.000 2.568 142 Y HA 0.482 5.049 4.550 0.028 0.000 0.338 142 Y C 0.831 176.737 175.900 0.011 0.000 1.245 142 Y CA 0.281 58.397 58.100 0.025 0.000 1.667 142 Y CB 0.005 38.510 38.460 0.074 0.000 1.568 142 Y HN 0.773 nan 8.280 nan 0.000 0.471 143 G N 1.762 110.433 108.800 -0.215 0.000 2.355 143 G HA2 0.239 4.215 3.960 0.027 0.000 0.296 143 G HA3 0.239 4.215 3.960 0.027 0.000 0.296 143 G C -1.470 173.332 174.900 -0.165 0.000 1.507 143 G CA -1.047 43.925 45.100 -0.213 0.000 0.823 143 G HN 0.171 nan 8.290 nan 0.000 0.569 144 T N 1.341 115.813 114.554 -0.137 0.000 2.743 144 T HA 0.413 4.779 4.350 0.027 0.000 0.293 144 T C 0.371 174.995 174.700 -0.125 0.000 0.945 144 T CA -0.211 61.829 62.100 -0.099 0.000 1.030 144 T CB 1.211 70.040 68.868 -0.065 0.000 0.912 144 T HN 0.606 nan 8.240 nan 0.000 0.483 145 L N 5.215 126.329 121.223 -0.182 0.000 2.499 145 L HA 0.264 4.620 4.340 0.027 0.000 0.273 145 L C 0.345 177.014 176.870 -0.335 0.000 1.195 145 L CA 0.462 55.053 54.840 -0.414 0.000 0.882 145 L CB -1.030 40.703 42.059 -0.544 0.000 1.133 145 L HN 0.888 nan 8.230 nan 0.000 0.483 146 F N 2.000 121.935 119.950 -0.025 0.000 2.953 146 F HA -0.292 4.252 4.527 0.028 0.000 0.292 146 F C 1.253 177.018 175.800 -0.059 0.000 0.747 146 F CA 0.343 58.314 58.000 -0.050 0.000 1.222 146 F CB -1.958 37.014 39.000 -0.046 0.000 1.457 146 F HN 0.681 nan 8.300 nan 0.000 0.383 147 G N 0.695 109.529 108.800 0.057 0.000 2.887 147 G HA2 0.125 4.101 3.960 0.027 0.000 0.210 147 G HA3 0.125 4.101 3.960 0.027 0.000 0.210 147 G C 0.885 175.793 174.900 0.013 0.000 1.964 147 G CA 0.465 45.574 45.100 0.014 0.000 0.738 147 G HN 0.258 nan 8.290 nan 0.000 0.790 148 D N 0.665 121.054 120.400 -0.017 0.000 2.312 148 D HA -0.037 4.619 4.640 0.027 0.000 0.211 148 D C 2.235 178.533 176.300 -0.004 0.000 0.964 148 D CA 0.375 54.371 54.000 -0.007 0.000 0.877 148 D CB -0.107 40.674 40.800 -0.030 0.000 0.924 148 D HN 0.304 nan 8.370 nan 0.000 0.515 149 L N 0.365 121.572 121.223 -0.027 0.000 2.552 149 L HA 0.137 4.493 4.340 0.027 0.000 0.227 149 L C 1.258 178.136 176.870 0.014 0.000 1.146 149 L CA -0.051 54.768 54.840 -0.035 0.000 0.858 149 L CB -0.152 41.846 42.059 -0.102 0.000 0.969 149 L HN -0.021 nan 8.230 nan 0.000 0.451 150 A N 0.176 123.033 122.820 0.063 0.000 2.320 150 A HA 0.501 4.837 4.320 0.027 0.000 0.287 150 A C -0.077 177.630 177.584 0.205 0.000 1.181 150 A CA -0.405 51.709 52.037 0.127 0.000 0.831 150 A CB 0.022 19.095 19.000 0.121 0.000 1.102 150 A HN 0.480 nan 8.150 nan 0.000 0.513 151 C N -0.541 118.887 119.300 0.213 0.000 3.211 151 C HA 0.780 5.256 4.460 0.027 0.000 0.350 151 C C 1.035 176.127 174.990 0.171 0.000 1.413 151 C CA 0.084 59.227 59.018 0.209 0.000 1.203 151 C CB 1.163 28.958 27.740 0.092 0.000 1.506 151 C HN 1.441 nan 8.230 nan 0.000 0.448 152 A N 0.659 123.523 122.820 0.074 0.000 1.901 152 A HA 0.626 4.962 4.320 0.027 0.000 0.210 152 A C 0.797 178.389 177.584 0.013 0.000 1.208 152 A CA 1.420 53.469 52.037 0.020 0.000 0.644 152 A CB -0.303 18.637 19.000 -0.100 0.000 0.863 152 A HN 1.705 nan 8.150 nan 0.000 0.454 153 I N -3.624 116.953 120.570 0.011 0.000 2.722 153 I HA 0.636 4.822 4.170 0.027 0.000 0.295 153 I C -1.664 174.522 176.117 0.115 0.000 1.161 153 I CA -1.079 60.266 61.300 0.076 0.000 1.032 153 I CB 2.336 40.338 38.000 0.004 0.000 1.244 153 I HN -0.006 nan 8.210 nan 0.000 0.421 154 N N 6.475 125.283 118.700 0.180 0.000 2.540 154 N HA 0.467 5.223 4.740 0.027 0.000 0.275 154 N C -2.107 173.444 175.510 0.069 0.000 1.053 154 N CA -2.141 50.965 53.050 0.094 0.000 0.876 154 N CB 2.354 40.856 38.487 0.025 0.000 1.284 154 N HN 0.505 nan 8.380 nan 0.000 0.518 155 P HA 0.038 nan 4.420 nan 0.000 0.229 155 P C 0.866 178.060 177.300 -0.177 0.000 1.160 155 P CA 0.748 63.798 63.100 -0.084 0.000 0.777 155 P CB 0.300 32.040 31.700 0.066 0.000 0.814 156 I N -5.426 115.072 120.570 -0.119 0.000 3.974 156 I HA 0.456 4.642 4.170 0.027 0.000 0.334 156 I C 1.674 177.708 176.117 -0.139 0.000 1.437 156 I CA -0.240 60.986 61.300 -0.122 0.000 1.113 156 I CB -0.379 37.566 38.000 -0.092 0.000 1.063 156 I HN -0.303 nan 8.210 nan 0.000 0.400 157 G N 1.187 109.900 108.800 -0.144 0.000 2.498 157 G HA2 -0.118 3.858 3.960 0.027 0.000 0.219 157 G HA3 -0.118 3.858 3.960 0.027 0.000 0.219 157 G C 1.183 175.966 174.900 -0.194 0.000 1.119 157 G CA 0.514 45.528 45.100 -0.143 0.000 0.766 157 G HN 0.368 nan 8.290 nan 0.000 0.552 158 E N -0.361 119.710 120.200 -0.216 0.000 2.558 158 E HA 0.282 4.648 4.350 0.027 0.000 0.205 158 E C -0.074 176.336 176.600 -0.315 0.000 1.006 158 E CA -0.133 56.110 56.400 -0.263 0.000 0.961 158 E CB 0.553 30.136 29.700 -0.196 0.000 1.044 158 E HN 0.312 nan 8.360 nan 0.000 0.465 159 L N 0.844 121.900 121.223 -0.278 0.000 2.333 159 L HA 0.403 4.760 4.340 0.027 0.000 0.280 159 L C 0.023 176.753 176.870 -0.234 0.000 1.004 159 L CA -0.814 53.896 54.840 -0.217 0.000 0.820 159 L CB 1.040 43.038 42.059 -0.102 0.000 1.247 159 L HN -0.101 nan 8.230 nan 0.000 0.416 160 F N 1.918 121.841 119.950 -0.044 0.000 2.490 160 F HA 0.023 4.566 4.527 0.027 0.000 0.336 160 F C 1.552 177.301 175.800 -0.085 0.000 1.178 160 F CA -0.068 57.901 58.000 -0.053 0.000 1.301 160 F CB 0.491 39.479 39.000 -0.019 0.000 1.175 160 F HN 0.467 nan 8.300 nan 0.000 0.593 161 K N 0.770 121.180 120.400 0.018 0.000 2.074 161 K HA -0.175 4.161 4.320 0.027 0.000 0.209 161 K C 1.789 178.385 176.600 -0.006 0.000 1.048 161 K CA 2.225 58.404 56.287 -0.180 0.000 0.926 161 K CB -0.815 31.227 32.500 -0.763 0.000 0.713 161 K HN 0.713 nan 8.250 nan 0.000 0.444 162 T N 0.953 115.553 114.554 0.076 0.000 2.759 162 T HA -0.115 4.252 4.350 0.027 0.000 0.269 162 T C 1.365 176.181 174.700 0.194 0.000 1.042 162 T CA 1.747 63.925 62.100 0.130 0.000 1.140 162 T CB -0.197 68.735 68.868 0.106 0.000 0.864 162 T HN 0.457 nan 8.240 nan 0.000 0.455 163 E N 0.443 120.752 120.200 0.182 0.000 2.158 163 E HA -0.018 4.348 4.350 0.027 0.000 0.191 163 E C 2.291 178.979 176.600 0.147 0.000 0.982 163 E CA 0.510 57.014 56.400 0.173 0.000 0.823 163 E CB -0.119 29.668 29.700 0.145 0.000 0.766 163 E HN 0.270 nan 8.360 nan 0.000 0.468 164 V N 0.991 120.965 119.914 0.101 0.000 2.427 164 V HA -0.268 3.869 4.120 0.027 0.000 0.248 164 V C 2.060 178.209 176.094 0.091 0.000 1.051 164 V CA 1.723 64.059 62.300 0.059 0.000 1.048 164 V CB -0.564 31.264 31.823 0.007 0.000 0.666 164 V HN 0.309 nan 8.190 nan 0.000 0.456 165 Y N 1.359 121.669 120.300 0.018 0.000 2.145 165 Y HA -0.188 4.378 4.550 0.027 0.000 0.286 165 Y C 2.601 178.520 175.900 0.031 0.000 1.145 165 Y CA 1.856 59.967 58.100 0.018 0.000 1.148 165 Y CB -0.084 38.390 38.460 0.023 0.000 0.981 165 Y HN 0.226 nan 8.280 nan 0.000 0.507 166 E N 0.197 120.454 120.200 0.095 0.000 2.110 166 E HA -0.198 4.169 4.350 0.027 0.000 0.193 166 E C 2.189 178.765 176.600 -0.039 0.000 0.988 166 E CA 1.259 57.665 56.400 0.010 0.000 0.804 166 E CB -0.675 29.198 29.700 0.288 0.000 0.745 166 E HN 0.520 nan 8.360 nan 0.000 0.458 167 L N 0.925 122.222 121.223 0.123 0.000 2.056 167 L HA -0.026 4.330 4.340 0.027 0.000 0.207 167 L C 2.200 179.045 176.870 -0.040 0.000 1.078 167 L CA 1.979 56.894 54.840 0.125 0.000 0.749 167 L CB -0.681 41.444 42.059 0.110 0.000 0.901 167 L HN 0.024 nan 8.230 nan 0.000 0.433 168 A N -0.203 122.553 122.820 -0.106 0.000 1.978 168 A HA -0.226 4.110 4.320 0.027 0.000 0.220 168 A C 2.385 179.853 177.584 -0.193 0.000 1.170 168 A CA 1.804 53.752 52.037 -0.148 0.000 0.636 168 A CB -0.561 18.346 19.000 -0.156 0.000 0.810 168 A HN 0.552 nan 8.150 nan 0.000 0.448 169 R N -1.056 119.263 120.500 -0.301 0.000 2.081 169 R HA -0.105 4.251 4.340 0.027 0.000 0.235 169 R C 2.260 178.451 176.300 -0.181 0.000 1.131 169 R CA 1.580 57.510 56.100 -0.283 0.000 0.960 169 R CB -0.274 29.805 30.300 -0.368 0.000 0.856 169 R HN 0.310 nan 8.270 nan 0.000 0.436 170 R N 0.622 121.012 120.500 -0.183 0.000 2.148 170 R HA 0.018 4.375 4.340 0.027 0.000 0.227 170 R C 1.832 178.105 176.300 -0.044 0.000 1.103 170 R CA 0.814 56.844 56.100 -0.117 0.000 0.983 170 R CB -0.238 30.002 30.300 -0.100 0.000 0.874 170 R HN 0.207 nan 8.270 nan 0.000 0.451 171 L N 0.641 121.837 121.223 -0.046 0.000 2.599 171 L HA 0.074 4.430 4.340 0.027 0.000 0.230 171 L C -0.223 176.682 176.870 0.058 0.000 1.141 171 L CA -0.020 54.808 54.840 -0.021 0.000 0.877 171 L CB -0.234 41.771 42.059 -0.090 0.000 1.009 171 L HN 0.293 nan 8.230 nan 0.000 0.447 172 N N 0.704 119.431 118.700 0.044 0.000 2.758 172 N HA -0.177 4.579 4.740 0.027 0.000 0.248 172 N C -0.102 175.521 175.510 0.188 0.000 1.076 172 N CA 0.701 53.813 53.050 0.103 0.000 0.696 172 N CB -1.458 37.117 38.487 0.147 0.000 0.979 172 N HN 0.316 nan 8.380 nan 0.000 0.550 173 I N 1.131 121.752 120.570 0.084 0.000 2.588 173 I HA 0.082 4.268 4.170 0.027 0.000 0.283 173 I C -1.486 174.683 176.117 0.085 0.000 1.119 173 I CA -1.360 59.999 61.300 0.098 0.000 1.419 173 I CB 0.368 38.363 38.000 -0.008 0.000 1.394 173 I HN -0.183 nan 8.210 nan 0.000 0.562 174 P HA -0.070 nan 4.420 nan 0.000 0.263 174 P C 0.167 177.494 177.300 0.046 0.000 1.168 174 P CA 0.310 63.451 63.100 0.069 0.000 0.759 174 P CB 0.419 32.163 31.700 0.072 0.000 0.782 175 K N 2.728 123.149 120.400 0.035 0.000 2.113 175 K HA -0.257 4.079 4.320 0.027 0.000 0.208 175 K C 1.792 178.421 176.600 0.049 0.000 1.047 175 K CA 1.645 57.956 56.287 0.039 0.000 0.928 175 K CB -0.192 32.326 32.500 0.031 0.000 0.716 175 K HN 0.272 nan 8.250 nan 0.000 0.446 176 K N 1.219 121.642 120.400 0.039 0.000 2.113 176 K HA -0.146 4.191 4.320 0.027 0.000 0.208 176 K C 1.725 178.351 176.600 0.045 0.000 1.047 176 K CA 1.302 57.611 56.287 0.036 0.000 0.928 176 K CB 0.001 32.516 32.500 0.026 0.000 0.716 176 K HN 0.050 nan 8.250 nan 0.000 0.446 177 I N 0.040 120.640 120.570 0.049 0.000 2.494 177 I HA -0.101 4.085 4.170 0.027 0.000 0.250 177 I C 2.156 178.322 176.117 0.081 0.000 1.112 177 I CA 0.756 62.088 61.300 0.053 0.000 1.438 177 I CB -0.996 37.030 38.000 0.043 0.000 1.111 177 I HN 0.130 nan 8.210 nan 0.000 0.431 178 L N 1.140 122.418 121.223 0.091 0.000 2.042 178 L HA -0.220 4.136 4.340 0.027 0.000 0.210 178 L C 1.814 178.849 176.870 0.274 0.000 1.076 178 L CA 1.438 56.378 54.840 0.167 0.000 0.749 178 L CB -0.399 41.714 42.059 0.090 0.000 0.893 178 L HN 0.349 nan 8.230 nan 0.000 0.432 179 N N -0.414 118.387 118.700 0.168 0.000 2.336 179 N HA -0.021 4.735 4.740 0.027 0.000 0.189 179 N C 0.410 175.963 175.510 0.073 0.000 1.113 179 N CA 0.177 53.300 53.050 0.122 0.000 0.858 179 N CB 0.135 38.676 38.487 0.090 0.000 0.970 179 N HN 0.278 nan 8.380 nan 0.000 0.471 180 K N 3.179 123.624 120.400 0.074 0.000 2.416 180 K HA 0.096 4.432 4.320 0.027 0.000 0.283 180 K C -2.224 174.407 176.600 0.051 0.000 1.037 180 K CA -1.139 55.178 56.287 0.052 0.000 0.995 180 K CB 0.624 33.152 32.500 0.047 0.000 0.938 180 K HN -0.051 nan 8.250 nan 0.000 0.475 181 P HA 0.126 nan 4.420 nan 0.000 0.271 181 P C -2.588 174.746 177.300 0.058 0.000 1.220 181 P CA -1.184 61.940 63.100 0.040 0.000 0.768 181 P CB 0.150 31.862 31.700 0.020 0.000 0.848 182 P HA 0.108 nan 4.420 nan 0.000 0.262 182 P C -0.213 177.152 177.300 0.108 0.000 1.182 182 P CA 0.672 63.855 63.100 0.138 0.000 0.761 182 P CB 0.356 32.222 31.700 0.277 0.000 0.795 183 S N 1.879 117.632 115.700 0.088 0.000 2.563 183 S HA 0.515 5.001 4.470 0.027 0.000 0.279 183 S C 0.742 175.352 174.600 0.017 0.000 1.155 183 S CA -0.086 58.138 58.200 0.041 0.000 0.928 183 S CB 0.816 63.999 63.200 -0.028 0.000 1.107 183 S HN 0.314 nan 8.310 nan 0.000 0.462 184 A N 3.016 125.837 122.820 0.001 0.000 2.019 184 A HA 0.124 4.460 4.320 0.027 0.000 0.219 184 A C 1.040 178.575 177.584 -0.083 0.000 1.164 184 A CA 1.712 53.718 52.037 -0.051 0.000 0.644 184 A CB -0.921 18.017 19.000 -0.103 0.000 0.805 184 A HN 1.389 nan 8.150 nan 0.000 0.449 185 D N -2.379 117.937 120.400 -0.141 0.000 2.723 185 D HA -0.147 4.509 4.640 0.027 0.000 0.236 185 D C 0.318 176.554 176.300 -0.107 0.000 1.138 185 D CA 0.899 54.817 54.000 -0.138 0.000 0.676 185 D CB -1.521 39.240 40.800 -0.065 0.000 1.069 185 D HN 0.470 nan 8.370 nan 0.000 0.430 186 L N -0.632 120.504 121.223 -0.144 0.000 2.585 186 L HA 0.220 4.576 4.340 0.027 0.000 0.226 186 L C 0.584 177.544 176.870 0.150 0.000 1.113 186 L CA 0.010 54.855 54.840 0.008 0.000 0.876 186 L CB -0.103 41.993 42.059 0.062 0.000 1.072 186 L HN 0.286 nan 8.230 nan 0.000 0.468 187 F N -4.233 115.739 119.950 0.036 0.000 2.703 187 F HA 0.454 4.997 4.527 0.026 0.000 0.308 187 F C -0.698 175.126 175.800 0.040 0.000 1.126 187 F CA -1.577 56.448 58.000 0.042 0.000 0.959 187 F CB 0.309 39.336 39.000 0.046 0.000 1.297 187 F HN -0.435 nan 8.300 nan 0.000 0.441 188 V N 3.265 123.347 119.914 0.279 0.000 2.539 188 V HA 0.335 4.471 4.120 0.027 0.000 0.300 188 V C 1.229 177.445 176.094 0.203 0.000 1.019 188 V CA 1.805 64.207 62.300 0.169 0.000 1.160 188 V CB -0.050 31.864 31.823 0.153 0.000 0.901 188 V HN 1.709 nan 8.190 nan 0.000 0.481 189 G N 3.158 111.986 108.800 0.047 0.000 2.176 189 G HA2 -0.271 3.706 3.960 0.027 0.000 0.253 189 G HA3 -0.271 3.706 3.960 0.027 0.000 0.253 189 G C 0.298 175.176 174.900 -0.036 0.000 0.979 189 G CA 0.365 45.496 45.100 0.052 0.000 0.641 189 G HN 0.797 nan 8.290 nan 0.000 0.530 190 Q N 0.844 120.408 119.800 -0.393 0.000 2.392 190 Q HA 0.503 4.859 4.340 0.027 0.000 0.262 190 Q C 0.389 176.256 176.000 -0.221 0.000 1.003 190 Q CA 0.713 56.153 55.803 -0.605 0.000 0.888 190 Q CB 0.509 28.387 28.738 -1.434 0.000 1.260 190 Q HN 1.038 nan 8.270 nan 0.000 0.435 191 S N 1.676 117.325 115.700 -0.085 0.000 2.537 191 S HA 0.194 4.681 4.470 0.027 0.000 0.271 191 S C -0.551 174.063 174.600 0.022 0.000 1.148 191 S CA -0.756 57.434 58.200 -0.018 0.000 0.868 191 S CB 1.394 64.584 63.200 -0.015 0.000 1.115 191 S HN 0.694 nan 8.310 nan 0.000 0.461 192 D N 1.562 121.985 120.400 0.039 0.000 2.123 192 D HA -0.074 4.582 4.640 0.027 0.000 0.196 192 D C 1.600 177.770 176.300 -0.216 0.000 0.992 192 D CA 1.714 55.677 54.000 -0.063 0.000 0.833 192 D CB -0.033 40.786 40.800 0.032 0.000 0.954 192 D HN 0.810 nan 8.370 nan 0.000 0.455 193 E N 0.355 120.460 120.200 -0.158 0.000 2.110 193 E HA -0.180 4.186 4.350 0.027 0.000 0.193 193 E C 1.663 178.176 176.600 -0.144 0.000 0.988 193 E CA 0.943 57.237 56.400 -0.176 0.000 0.804 193 E CB 0.180 29.807 29.700 -0.122 0.000 0.745 193 E HN 0.181 nan 8.360 nan 0.000 0.458 194 K N 0.158 120.511 120.400 -0.079 0.000 2.103 194 K HA -0.101 4.235 4.320 0.027 0.000 0.204 194 K C 1.755 178.339 176.600 -0.027 0.000 1.052 194 K CA 1.275 57.536 56.287 -0.043 0.000 0.945 194 K CB 0.070 32.581 32.500 0.018 0.000 0.722 194 K HN 0.062 nan 8.250 nan 0.000 0.443 195 D N 0.887 121.283 120.400 -0.006 0.000 2.103 195 D HA -0.061 4.595 4.640 0.027 0.000 0.199 195 D C 1.819 178.078 176.300 -0.068 0.000 0.978 195 D CA 0.998 55.020 54.000 0.037 0.000 0.829 195 D CB 0.040 40.942 40.800 0.170 0.000 0.981 195 D HN 0.068 nan 8.370 nan 0.000 0.464 196 L N -1.063 120.035 121.223 -0.207 0.000 2.270 196 L HA 0.169 4.525 4.340 0.027 0.000 0.210 196 L C 1.837 178.639 176.870 -0.114 0.000 1.104 196 L CA 0.789 55.508 54.840 -0.202 0.000 0.804 196 L CB -0.052 41.798 42.059 -0.347 0.000 0.937 196 L HN 0.214 nan 8.230 nan 0.000 0.450 197 G N -1.351 107.326 108.800 -0.206 0.000 2.213 197 G HA2 -0.275 3.702 3.960 0.027 0.000 0.236 197 G HA3 -0.275 3.702 3.960 0.027 0.000 0.236 197 G C -0.053 174.417 174.900 -0.717 0.000 0.991 197 G CA -0.175 44.671 45.100 -0.422 0.000 0.629 197 G HN 0.276 nan 8.290 nan 0.000 0.517 198 Y N 0.590 120.787 120.300 -0.173 0.000 2.597 198 Y HA 0.631 5.197 4.550 0.027 0.000 0.340 198 Y C -2.303 173.436 175.900 -0.268 0.000 1.097 198 Y CA -1.955 56.040 58.100 -0.174 0.000 1.037 198 Y CB 2.103 40.475 38.460 -0.147 0.000 1.305 198 Y HN 0.013 nan 8.280 nan 0.000 0.463 199 P HA 0.137 nan 4.420 nan 0.000 0.278 199 P C -0.246 176.938 177.300 -0.194 0.000 1.266 199 P CA -0.269 62.736 63.100 -0.159 0.000 0.807 199 P CB 1.273 32.941 31.700 -0.053 0.000 1.094 200 Y N -0.132 120.163 120.300 -0.009 0.000 2.497 200 Y HA -0.159 4.408 4.550 0.027 0.000 0.292 200 Y C 2.717 178.601 175.900 -0.027 0.000 1.137 200 Y CA 1.888 59.980 58.100 -0.013 0.000 1.285 200 Y CB -1.035 37.425 38.460 0.000 0.000 0.991 200 Y HN 0.363 nan 8.280 nan 0.000 0.556 201 S N -1.737 114.010 115.700 0.078 0.000 2.447 201 S HA -0.101 4.385 4.470 0.027 0.000 0.233 201 S C 1.809 176.418 174.600 0.016 0.000 1.006 201 S CA 1.250 59.470 58.200 0.034 0.000 0.957 201 S CB -0.801 62.404 63.200 0.007 0.000 0.773 201 S HN 0.204 nan 8.310 nan 0.000 0.507 202 V N 1.000 120.918 119.914 0.007 0.000 2.795 202 V HA 0.221 4.357 4.120 0.027 0.000 0.243 202 V C 2.222 178.273 176.094 -0.072 0.000 1.069 202 V CA 0.590 62.881 62.300 -0.015 0.000 1.089 202 V CB -0.388 31.437 31.823 0.004 0.000 0.756 202 V HN 0.417 nan 8.190 nan 0.000 0.471 203 I N 0.340 120.864 120.570 -0.077 0.000 2.233 203 I HA -0.163 4.023 4.170 0.027 0.000 0.243 203 I C 2.240 178.305 176.117 -0.085 0.000 1.093 203 I CA 1.448 62.686 61.300 -0.103 0.000 1.380 203 I CB -0.408 37.552 38.000 -0.066 0.000 1.067 203 I HN 0.270 nan 8.210 nan 0.000 0.413 204 D N 1.158 121.538 120.400 -0.033 0.000 2.123 204 D HA -0.147 4.509 4.640 0.027 0.000 0.196 204 D C -0.542 175.562 176.300 -0.327 0.000 0.992 204 D CA 1.534 55.413 54.000 -0.202 0.000 0.833 204 D CB -1.718 39.005 40.800 -0.128 0.000 0.954 204 D HN 0.311 nan 8.370 nan 0.000 0.455 205 P HA -0.137 nan 4.420 nan 0.000 0.216 205 P C 1.894 179.142 177.300 -0.086 0.000 1.150 205 P CA 0.854 63.897 63.100 -0.095 0.000 0.837 205 P CB 0.081 31.800 31.700 0.031 0.000 0.786 206 L N -0.540 120.576 121.223 -0.178 0.000 2.056 206 L HA -0.061 4.295 4.340 0.027 0.000 0.207 206 L C 2.563 179.268 176.870 -0.274 0.000 1.078 206 L CA 1.509 56.085 54.840 -0.440 0.000 0.749 206 L CB -1.456 40.206 42.059 -0.662 0.000 0.901 206 L HN -0.193 nan 8.230 nan 0.000 0.433 207 L N -0.666 120.422 121.223 -0.226 0.000 2.083 207 L HA -0.213 4.143 4.340 0.027 0.000 0.209 207 L C 2.552 179.355 176.870 -0.111 0.000 1.083 207 L CA 1.366 56.141 54.840 -0.109 0.000 0.752 207 L CB -0.625 41.436 42.059 0.004 0.000 0.899 207 L HN 0.263 nan 8.230 nan 0.000 0.433 208 K N -0.213 119.978 120.400 -0.348 0.000 2.097 208 K HA -0.162 4.174 4.320 0.027 0.000 0.206 208 K C 1.620 178.186 176.600 -0.056 0.000 1.049 208 K CA 1.330 57.489 56.287 -0.213 0.000 0.933 208 K CB -0.157 32.155 32.500 -0.313 0.000 0.717 208 K HN 0.265 nan 8.250 nan 0.000 0.442 209 D N 1.037 121.401 120.400 -0.060 0.000 2.149 209 D HA -0.061 4.595 4.640 0.027 0.000 0.201 209 D C 1.885 178.154 176.300 -0.051 0.000 0.972 209 D CA 0.828 54.810 54.000 -0.031 0.000 0.835 209 D CB -0.099 40.730 40.800 0.048 0.000 0.966 209 D HN 0.139 nan 8.370 nan 0.000 0.476 210 I N 1.129 121.708 120.570 0.015 0.000 2.286 210 I HA -0.205 3.981 4.170 0.027 0.000 0.248 210 I C 2.280 178.469 176.117 0.119 0.000 1.115 210 I CA 0.948 62.346 61.300 0.164 0.000 1.392 210 I CB -0.011 38.097 38.000 0.180 0.000 1.065 210 I HN -0.080 nan 8.210 nan 0.000 0.418 211 E N 0.724 120.979 120.200 0.091 0.000 2.106 211 E HA -0.166 4.200 4.350 0.027 0.000 0.192 211 E C 2.262 178.875 176.600 0.021 0.000 0.984 211 E CA 1.427 57.883 56.400 0.094 0.000 0.806 211 E CB -0.092 29.707 29.700 0.165 0.000 0.750 211 E HN 0.508 nan 8.360 nan 0.000 0.458 212 A N 0.352 123.154 122.820 -0.031 0.000 1.935 212 A HA 0.013 4.349 4.320 0.027 0.000 0.214 212 A C 2.262 179.744 177.584 -0.170 0.000 1.178 212 A CA 0.533 52.526 52.037 -0.075 0.000 0.640 212 A CB -0.281 18.679 19.000 -0.066 0.000 0.825 212 A HN 0.139 nan 8.150 nan 0.000 0.447 213 L N -2.005 119.015 121.223 -0.340 0.000 2.202 213 L HA 0.174 4.531 4.340 0.027 0.000 0.205 213 L C -0.235 176.184 176.870 -0.751 0.000 1.083 213 L CA 0.332 54.762 54.840 -0.684 0.000 0.790 213 L CB -0.071 41.280 42.059 -1.179 0.000 0.942 213 L HN 0.320 nan 8.230 nan 0.000 0.452 214 F N -0.015 119.940 119.950 0.009 0.000 2.477 214 F HA 0.318 4.861 4.527 0.027 0.000 0.335 214 F C 0.673 176.479 175.800 0.010 0.000 1.130 214 F CA -0.575 57.429 58.000 0.007 0.000 0.948 214 F CB 1.246 40.248 39.000 0.003 0.000 1.154 214 F HN -0.060 nan 8.300 nan 0.000 0.439 215 Q N -0.802 119.094 119.800 0.160 0.000 1.692 215 Q HA 0.111 4.467 4.340 0.027 0.000 0.181 215 Q C 0.016 176.061 176.000 0.076 0.000 0.663 215 Q CA 0.097 55.957 55.803 0.096 0.000 0.747 215 Q CB 0.651 29.422 28.738 0.054 0.000 1.202 215 Q HN 0.536 nan 8.270 nan 0.000 0.392 216 T N 0.960 115.563 114.554 0.082 0.000 2.975 216 T HA 0.194 4.560 4.350 0.027 0.000 0.257 216 T C -0.126 174.618 174.700 0.073 0.000 1.003 216 T CA 0.360 62.497 62.100 0.062 0.000 0.932 216 T CB 0.408 69.303 68.868 0.046 0.000 1.087 216 T HN 0.340 nan 8.240 nan 0.000 0.512 217 K N 1.267 121.735 120.400 0.114 0.000 2.512 217 K HA 0.629 4.965 4.320 0.027 0.000 0.263 217 K C -3.298 173.365 176.600 0.106 0.000 0.966 217 K CA -2.189 54.163 56.287 0.109 0.000 0.851 217 K CB 1.378 33.958 32.500 0.133 0.000 1.395 217 K HN -0.237 nan 8.250 nan 0.000 0.440 218 P HA 0.097 nan 4.420 nan 0.000 0.272 218 P C -0.109 176.978 177.300 -0.354 0.000 1.230 218 P CA -0.259 62.782 63.100 -0.098 0.000 0.788 218 P CB 0.522 32.172 31.700 -0.084 0.000 0.949 219 I N 1.384 121.609 120.570 -0.576 0.000 2.710 219 I HA -0.047 4.139 4.170 0.027 0.000 0.286 219 I C 1.060 176.622 176.117 -0.924 0.000 1.181 219 I CA 0.845 61.380 61.300 -1.276 0.000 1.430 219 I CB -0.072 37.523 38.000 -0.675 0.000 1.367 219 I HN 0.284 nan 8.210 nan 0.000 0.577 220 D N 5.242 124.970 120.400 -1.121 0.000 2.441 220 D HA 0.102 4.758 4.640 0.027 0.000 0.231 220 D C 1.111 177.347 176.300 -0.107 0.000 1.073 220 D CA -0.364 53.461 54.000 -0.291 0.000 0.850 220 D CB 1.379 42.210 40.800 0.051 0.000 1.062 220 D HN 0.672 nan 8.370 nan 0.000 0.524 221 T N 0.748 115.245 114.554 -0.095 0.000 2.929 221 T HA -0.119 4.247 4.350 0.027 0.000 0.271 221 T C 1.278 175.997 174.700 0.032 0.000 1.085 221 T CA 0.941 63.024 62.100 -0.028 0.000 1.125 221 T CB 0.044 68.889 68.868 -0.038 0.000 0.874 221 T HN 0.417 nan 8.240 nan 0.000 0.494 222 E N 0.911 121.133 120.200 0.037 0.000 2.107 222 E HA -0.061 4.305 4.350 0.027 0.000 0.191 222 E C 2.388 179.039 176.600 0.085 0.000 0.982 222 E CA 1.428 57.859 56.400 0.052 0.000 0.809 222 E CB -0.336 29.388 29.700 0.040 0.000 0.756 222 E HN 0.517 nan 8.360 nan 0.000 0.459 223 T N 1.827 116.460 114.554 0.131 0.000 2.746 223 T HA -0.098 4.269 4.350 0.027 0.000 0.267 223 T C 1.976 176.780 174.700 0.174 0.000 1.039 223 T CA 0.796 62.994 62.100 0.163 0.000 1.142 223 T CB -0.148 68.878 68.868 0.264 0.000 0.866 223 T HN 0.075 nan 8.240 nan 0.000 0.444 224 L N 0.655 122.007 121.223 0.214 0.000 2.141 224 L HA -0.011 4.345 4.340 0.027 0.000 0.209 224 L C 2.981 179.983 176.870 0.220 0.000 1.094 224 L CA 0.923 55.909 54.840 0.242 0.000 0.763 224 L CB -0.597 41.566 42.059 0.174 0.000 0.908 224 L HN 0.242 nan 8.230 nan 0.000 0.437 225 A N -0.400 122.500 122.820 0.133 0.000 1.930 225 A HA -0.209 4.127 4.320 0.027 0.000 0.217 225 A C 2.203 179.826 177.584 0.065 0.000 1.175 225 A CA 1.203 53.296 52.037 0.093 0.000 0.627 225 A CB -0.345 18.691 19.000 0.060 0.000 0.815 225 A HN 0.454 nan 8.150 nan 0.000 0.443 226 Q N -0.472 119.366 119.800 0.063 0.000 2.224 226 Q HA 0.005 4.361 4.340 0.027 0.000 0.203 226 Q C 1.795 177.802 176.000 0.012 0.000 0.970 226 Q CA 0.945 56.769 55.803 0.033 0.000 0.865 226 Q CB -0.259 28.501 28.738 0.036 0.000 0.922 226 Q HN 0.657 nan 8.270 nan 0.000 0.445 227 L N -1.222 120.019 121.223 0.030 0.000 2.291 227 L HA -0.010 4.346 4.340 0.027 0.000 0.214 227 L C 1.352 178.128 176.870 -0.157 0.000 1.120 227 L CA 0.892 55.708 54.840 -0.040 0.000 0.799 227 L CB -0.004 42.071 42.059 0.026 0.000 0.925 227 L HN 0.499 nan 8.230 nan 0.000 0.446 228 G N -2.162 106.572 108.800 -0.111 0.000 2.205 228 G HA2 -0.245 3.731 3.960 0.027 0.000 0.180 228 G HA3 -0.245 3.731 3.960 0.027 0.000 0.180 228 G C 0.016 174.819 174.900 -0.161 0.000 1.004 228 G CA -0.660 44.350 45.100 -0.150 0.000 0.670 228 G HN 0.168 nan 8.290 nan 0.000 0.496 229 Y N 1.421 121.706 120.300 -0.025 0.000 2.480 229 Y HA 0.370 4.937 4.550 0.027 0.000 0.338 229 Y C 1.081 176.959 175.900 -0.036 0.000 1.220 229 Y CA 0.330 58.406 58.100 -0.041 0.000 1.430 229 Y CB 0.522 38.953 38.460 -0.049 0.000 1.311 229 Y HN 0.242 nan 8.280 nan 0.000 0.575 230 D N 2.018 122.499 120.400 0.135 0.000 2.424 230 D HA -0.066 4.590 4.640 0.027 0.000 0.244 230 D C 1.145 177.479 176.300 0.058 0.000 1.134 230 D CA 0.183 54.225 54.000 0.071 0.000 0.881 230 D CB 0.776 41.613 40.800 0.061 0.000 1.191 230 D HN 0.700 nan 8.370 nan 0.000 0.445 231 E N 3.059 123.288 120.200 0.049 0.000 2.097 231 E HA -0.215 4.151 4.350 0.027 0.000 0.196 231 E C 1.573 178.192 176.600 0.032 0.000 1.000 231 E CA 1.045 57.467 56.400 0.037 0.000 0.804 231 E CB 0.081 29.800 29.700 0.032 0.000 0.740 231 E HN 0.573 nan 8.360 nan 0.000 0.454 232 I N 0.930 121.532 120.570 0.053 0.000 2.286 232 I HA -0.197 3.990 4.170 0.027 0.000 0.245 232 I C 2.558 178.717 176.117 0.069 0.000 1.104 232 I CA 0.616 61.964 61.300 0.079 0.000 1.397 232 I CB -1.244 36.832 38.000 0.128 0.000 1.072 232 I HN 0.290 nan 8.210 nan 0.000 0.417 233 L N 0.878 122.097 121.223 -0.007 0.000 2.012 233 L HA -0.156 4.200 4.340 0.027 0.000 0.210 233 L C 2.521 179.278 176.870 -0.187 0.000 1.073 233 L CA 1.760 56.438 54.840 -0.269 0.000 0.748 233 L CB -0.679 41.115 42.059 -0.441 0.000 0.891 233 L HN -0.035 nan 8.230 nan 0.000 0.431 234 V N -0.152 119.693 119.914 -0.115 0.000 2.287 234 V HA -0.335 3.802 4.120 0.027 0.000 0.248 234 V C 2.629 178.680 176.094 -0.071 0.000 1.053 234 V CA 2.257 64.494 62.300 -0.106 0.000 1.027 234 V CB -0.711 31.084 31.823 -0.046 0.000 0.646 234 V HN 0.471 nan 8.190 nan 0.000 0.447 235 K N 0.076 120.457 120.400 -0.032 0.000 2.026 235 K HA -0.211 4.125 4.320 0.027 0.000 0.208 235 K C 2.231 178.825 176.600 -0.009 0.000 1.048 235 K CA 1.621 57.898 56.287 -0.016 0.000 0.929 235 K CB -0.393 32.111 32.500 0.006 0.000 0.713 235 K HN 0.426 nan 8.250 nan 0.000 0.439 236 N N 1.466 120.171 118.700 0.009 0.000 2.025 236 N HA -0.171 4.585 4.740 0.027 0.000 0.194 236 N C 1.672 177.182 175.510 -0.000 0.000 1.044 236 N CA 1.457 54.527 53.050 0.034 0.000 0.851 236 N CB -0.031 38.529 38.487 0.121 0.000 1.036 236 N HN 0.017 nan 8.380 nan 0.000 0.422 237 I N 1.122 121.663 120.570 -0.049 0.000 2.252 237 I HA -0.160 4.026 4.170 0.027 0.000 0.245 237 I C 2.150 178.237 176.117 -0.049 0.000 1.102 237 I CA 1.067 62.329 61.300 -0.064 0.000 1.385 237 I CB -1.760 36.159 38.000 -0.134 0.000 1.064 237 I HN 0.170 nan 8.210 nan 0.000 0.414 238 T N 0.212 114.728 114.554 -0.063 0.000 2.788 238 T HA -0.162 4.205 4.350 0.027 0.000 0.268 238 T C 2.170 176.848 174.700 -0.036 0.000 1.044 238 T CA 1.872 63.934 62.100 -0.063 0.000 1.139 238 T CB -0.191 68.626 68.868 -0.086 0.000 0.867 238 T HN 0.319 nan 8.240 nan 0.000 0.454 239 S N 0.742 116.431 115.700 -0.018 0.000 2.355 239 S HA -0.098 4.388 4.470 0.027 0.000 0.222 239 S C 2.193 176.805 174.600 0.021 0.000 1.031 239 S CA 0.974 59.175 58.200 0.003 0.000 0.993 239 S CB -0.156 63.051 63.200 0.012 0.000 0.859 239 S HN 0.427 nan 8.310 nan 0.000 0.453 240 R N 0.310 120.824 120.500 0.023 0.000 2.091 240 R HA -0.029 4.328 4.340 0.027 0.000 0.238 240 R C 2.316 178.634 176.300 0.031 0.000 1.136 240 R CA 1.862 57.986 56.100 0.040 0.000 0.959 240 R CB -0.582 29.742 30.300 0.041 0.000 0.856 240 R HN 0.482 nan 8.270 nan 0.000 0.437 241 I N 0.933 121.511 120.570 0.014 0.000 2.179 241 I HA -0.301 3.886 4.170 0.027 0.000 0.242 241 I C 2.417 178.540 176.117 0.010 0.000 1.088 241 I CA 1.519 62.824 61.300 0.008 0.000 1.357 241 I CB -0.342 37.660 38.000 0.004 0.000 1.051 241 I HN 0.231 nan 8.210 nan 0.000 0.409 242 Q N 0.570 120.376 119.800 0.010 0.000 2.119 242 Q HA -0.224 4.133 4.340 0.027 0.000 0.201 242 Q C 2.215 178.255 176.000 0.066 0.000 0.972 242 Q CA 1.224 57.041 55.803 0.022 0.000 0.847 242 Q CB -0.187 28.551 28.738 -0.000 0.000 0.903 242 Q HN 0.416 nan 8.270 nan 0.000 0.433 243 K N 0.684 121.131 120.400 0.077 0.000 2.148 243 K HA -0.073 4.264 4.320 0.027 0.000 0.204 243 K C 0.913 177.670 176.600 0.261 0.000 1.050 243 K CA 0.960 57.330 56.287 0.139 0.000 0.942 243 K CB 0.268 32.835 32.500 0.112 0.000 0.724 243 K HN 0.131 nan 8.250 nan 0.000 0.446 244 N N 0.085 118.857 118.700 0.120 0.000 2.214 244 N HA 0.085 4.842 4.740 0.027 0.000 0.214 244 N C 0.729 176.048 175.510 -0.319 0.000 1.132 244 N CA 0.317 53.307 53.050 -0.100 0.000 0.856 244 N CB 1.138 39.545 38.487 -0.133 0.000 1.020 244 N HN 0.165 nan 8.380 nan 0.000 0.509 245 A N 1.115 123.894 122.820 -0.068 0.000 1.972 245 A HA -0.164 4.172 4.320 0.027 0.000 0.219 245 A C 1.807 179.321 177.584 -0.117 0.000 1.169 245 A CA 0.939 52.932 52.037 -0.074 0.000 0.635 245 A CB -0.966 18.045 19.000 0.018 0.000 0.810 245 A HN 0.421 nan 8.150 nan 0.000 0.446 246 F N 0.313 120.253 119.950 -0.018 0.000 2.250 246 F HA -0.109 4.434 4.527 0.026 0.000 0.301 246 F C 1.629 177.398 175.800 -0.050 0.000 1.077 246 F CA 1.540 59.525 58.000 -0.024 0.000 1.348 246 F CB -0.552 38.435 39.000 -0.021 0.000 1.040 246 F HN 0.071 nan 8.300 nan 0.000 0.509 247 K N 1.021 120.819 120.400 -1.004 0.000 2.362 247 K HA 0.035 4.371 4.320 0.027 0.000 0.200 247 K C 1.512 177.925 176.600 -0.312 0.000 1.046 247 K CA 1.065 56.943 56.287 -0.681 0.000 0.952 247 K CB -0.259 31.799 32.500 -0.736 0.000 0.753 247 K HN 0.436 nan 8.250 nan 0.000 0.466 248 L N 0.710 121.801 121.223 -0.220 0.000 2.628 248 L HA 0.129 4.485 4.340 0.027 0.000 0.229 248 L C 0.115 176.957 176.870 -0.048 0.000 1.137 248 L CA 0.034 54.806 54.840 -0.114 0.000 0.909 248 L CB 0.040 42.043 42.059 -0.094 0.000 1.137 248 L HN 0.028 nan 8.230 nan 0.000 0.470 249 E N 0.245 120.430 120.200 -0.024 0.000 2.320 249 E HA 0.482 4.848 4.350 0.027 0.000 0.264 249 E C -0.613 176.025 176.600 0.063 0.000 0.923 249 E CA -0.855 55.563 56.400 0.029 0.000 0.796 249 E CB 2.516 32.247 29.700 0.052 0.000 1.262 249 E HN -0.199 nan 8.360 nan 0.000 0.428 250 L N 1.798 123.064 121.223 0.072 0.000 2.475 250 L HA 0.337 4.694 4.340 0.027 0.000 0.253 250 L C -1.546 175.390 176.870 0.110 0.000 1.198 250 L CA -1.365 53.531 54.840 0.094 0.000 0.814 250 L CB -1.087 41.014 42.059 0.071 0.000 1.134 250 L HN 0.345 nan 8.230 nan 0.000 0.478 251 P HA 0.173 nan 4.420 nan 0.000 0.272 251 P C -1.071 176.274 177.300 0.075 0.000 1.230 251 P CA -0.524 62.643 63.100 0.113 0.000 0.788 251 P CB 0.619 32.385 31.700 0.110 0.000 0.949 252 A N 3.045 125.903 122.820 0.063 0.000 2.347 252 A HA 0.442 4.778 4.320 0.027 0.000 0.287 252 A C 0.195 177.801 177.584 0.037 0.000 1.199 252 A CA -0.419 51.645 52.037 0.046 0.000 0.851 252 A CB -0.498 18.524 19.000 0.037 0.000 1.118 252 A HN 0.370 nan 8.150 nan 0.000 0.525 253 I N 2.237 122.829 120.570 0.035 0.000 2.404 253 I HA 0.403 4.589 4.170 0.027 0.000 0.293 253 I C 0.812 176.947 176.117 0.031 0.000 0.992 253 I CA -0.648 60.670 61.300 0.030 0.000 1.149 253 I CB 1.006 39.025 38.000 0.030 0.000 1.315 253 I HN 0.690 nan 8.210 nan 0.000 0.446 254 A N 7.133 129.970 122.820 0.028 0.000 2.492 254 A HA 0.201 4.538 4.320 0.027 0.000 0.254 254 A C 0.564 178.175 177.584 0.045 0.000 1.091 254 A CA -0.176 51.881 52.037 0.034 0.000 0.768 254 A CB -0.083 18.933 19.000 0.026 0.000 1.028 254 A HN 0.723 nan 8.150 nan 0.000 0.498 255 K N 1.736 122.168 120.400 0.053 0.000 2.230 255 K HA 0.152 4.488 4.320 0.027 0.000 0.253 255 K C 0.431 177.080 176.600 0.082 0.000 1.008 255 K CA -0.494 55.828 56.287 0.058 0.000 0.910 255 K CB 0.397 32.929 32.500 0.053 0.000 0.994 255 K HN 0.645 nan 8.250 nan 0.000 0.495 256 R N 1.377 121.921 120.500 0.074 0.000 2.640 256 R HA -0.038 4.318 4.340 0.027 0.000 0.270 256 R C -0.250 176.136 176.300 0.143 0.000 1.024 256 R CA 0.323 56.479 56.100 0.094 0.000 1.085 256 R CB 0.037 30.370 30.300 0.055 0.000 0.963 256 R HN 0.523 nan 8.270 nan 0.000 0.426 257 F N 3.902 123.859 119.950 0.012 0.000 2.445 257 F HA 0.136 4.679 4.527 0.027 0.000 0.359 257 F C -0.011 175.799 175.800 0.017 0.000 1.101 257 F CA -0.366 57.642 58.000 0.013 0.000 1.177 257 F CB 0.589 39.595 39.000 0.010 0.000 1.110 257 F HN 0.294 nan 8.300 nan 0.000 0.522 258 N N 8.394 126.772 118.700 -0.538 0.000 2.626 258 N HA 0.241 4.998 4.740 0.027 0.000 0.242 258 N C -2.594 172.460 175.510 -0.759 0.000 1.005 258 N CA -1.083 51.659 53.050 -0.512 0.000 0.905 258 N CB 1.141 39.507 38.487 -0.202 0.000 1.128 258 N HN 0.448 nan 8.380 nan 0.000 0.512 259 P HA 0.117 nan 4.420 nan 0.000 0.268 259 P C -0.136 177.023 177.300 -0.234 0.000 1.205 259 P CA 0.060 62.779 63.100 -0.635 0.000 0.771 259 P CB 0.599 32.052 31.700 -0.413 0.000 0.858 260 E N 4.138 124.275 120.200 -0.104 0.000 2.052 260 E HA 0.299 4.666 4.350 0.027 0.000 0.283 260 E C 0.309 176.781 176.600 -0.213 0.000 1.071 260 E CA -0.566 55.820 56.400 -0.023 0.000 0.851 260 E CB -0.326 29.393 29.700 0.031 0.000 1.066 260 E HN 0.448 nan 8.360 nan 0.000 0.396 261 L N 1.773 122.598 121.223 -0.663 0.000 2.476 261 L HA 0.114 4.470 4.340 0.027 0.000 0.264 261 L C 2.418 179.027 176.870 -0.436 0.000 1.224 261 L CA -0.360 54.079 54.840 -0.668 0.000 0.821 261 L CB 0.763 42.228 42.059 -0.990 0.000 1.101 261 L HN 0.878 nan 8.230 nan 0.000 0.488 262 E N 1.858 121.965 120.200 -0.155 0.000 2.118 262 E HA -0.279 4.088 4.350 0.027 0.000 0.195 262 E C 1.349 177.959 176.600 0.017 0.000 0.992 262 E CA 1.924 58.307 56.400 -0.028 0.000 0.804 262 E CB -0.487 29.234 29.700 0.036 0.000 0.741 262 E HN 0.858 nan 8.360 nan 0.000 0.458 263 H N -0.501 118.531 119.070 -0.064 0.000 2.539 263 H HA 0.163 4.735 4.556 0.027 0.000 0.267 263 H C 0.200 175.610 175.328 0.135 0.000 0.982 263 H CA -0.146 55.918 56.048 0.026 0.000 1.146 263 H CB -0.563 29.218 29.762 0.033 0.000 1.382 263 H HN 0.057 nan 8.280 nan 0.000 0.577 264 H N 0.000 118.854 119.070 -0.361 0.000 2.539 264 H HA 0.000 4.572 4.556 0.027 0.000 0.296 264 H CA 0.000 55.889 56.048 -0.265 0.000 1.023 264 H CB 0.000 29.614 29.762 -0.246 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496