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 2j58_1_G DATA FIRST_RESID 22 DATA SEQUENCE TIIPGQGLNS LRKNVVELPD SDYDLDKLVN VYPXTPGLID QLRPEPVIAR DATA SEQUENCE SNPQLDNLLK SYEYRIGVGD VLXVTVWDHP ELTTPAGQYR SASDTGNWVN DATA SEQUENCE SDGTIFYPYI GKVQVAGKTV SQVRQDITSR LTTYIESPQV DVSIAAFRSQ DATA SEQUENCE KVYVTGEVAN SGKQAITNIP LTVXDAINAA GGLAADADWR NVVLTHNGKD DATA SEQUENCE TKISLYALXQ KGDLTQNHLL YHGDILFIPS NDDLKVFVXG EVGKQSTLKX DATA SEQUENCE DRSGXTLAEA LGNAEGISQE XSDATGIFVV RQLKGDRTGK IADIYQLNAQ DATA SEQUENCE DASAXVLGTE FQLQPYDIVY VTTAPLVRWN RVISQLVPTI SGVHDXTETV DATA SEQUENCE RYIKR 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.699 174.700 -0.001 0.000 1.109 22 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 22 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 23 I N 1.606 122.175 120.570 -0.002 0.000 2.685 23 I HA 0.314 4.484 4.170 -0.000 0.000 0.251 23 I C 0.401 176.517 176.117 -0.002 0.000 1.102 23 I CA 0.435 61.734 61.300 -0.002 0.000 1.442 23 I CB 0.262 38.261 38.000 -0.002 0.000 1.194 23 I HN 0.521 nan 8.210 nan 0.000 0.448 24 I N 2.364 122.933 120.570 -0.003 0.000 2.325 24 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 24 I C -2.103 174.012 176.117 -0.003 0.000 1.019 24 I CA -1.776 59.522 61.300 -0.004 0.000 1.302 24 I CB 0.079 38.076 38.000 -0.005 0.000 1.401 24 I HN -0.099 nan 8.210 nan 0.000 0.485 25 P HA 0.257 nan 4.420 nan 0.000 0.268 25 P C 0.500 177.799 177.300 -0.002 0.000 1.208 25 P CA 0.413 63.512 63.100 -0.002 0.000 0.777 25 P CB 0.518 32.217 31.700 -0.002 0.000 0.875 26 G N 1.298 110.097 108.800 -0.001 0.000 2.642 26 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.231 26 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.231 26 G C -1.045 173.854 174.900 -0.001 0.000 1.338 26 G CA -0.608 44.492 45.100 -0.001 0.000 0.883 26 G HN 0.616 nan 8.290 nan 0.000 0.570 27 Q N -0.665 119.134 119.800 -0.001 0.000 2.359 27 Q HA 0.670 5.010 4.340 -0.000 0.000 0.275 27 Q C 0.359 176.357 176.000 -0.002 0.000 1.082 27 Q CA -0.407 55.395 55.803 -0.001 0.000 0.849 27 Q CB 2.106 30.844 28.738 -0.001 0.000 1.377 27 Q HN 1.287 nan 8.270 nan 0.000 0.452 28 G N 0.041 108.840 108.800 -0.003 0.000 2.788 28 G HA2 0.748 4.708 3.960 -0.000 0.000 0.293 28 G HA3 0.748 4.708 3.960 -0.000 0.000 0.293 28 G C -1.928 172.970 174.900 -0.003 0.000 1.392 28 G CA -0.555 44.543 45.100 -0.003 0.000 0.810 28 G HN 0.440 nan 8.290 nan 0.000 0.508 29 L N 1.281 122.502 121.223 -0.004 0.000 2.753 29 L HA 0.365 4.705 4.340 -0.000 0.000 0.259 29 L C -1.281 175.587 176.870 -0.004 0.000 0.958 29 L CA -0.710 54.128 54.840 -0.003 0.000 0.955 29 L CB 1.486 43.543 42.059 -0.003 0.000 1.317 29 L HN 0.959 nan 8.230 nan 0.000 0.436 30 N N 0.310 119.008 118.700 -0.004 0.000 2.321 30 N HA 0.491 5.231 4.740 -0.000 0.000 0.290 30 N C 0.074 175.582 175.510 -0.004 0.000 1.212 30 N CA -0.386 52.661 53.050 -0.004 0.000 0.767 30 N CB 2.010 40.494 38.487 -0.005 0.000 1.494 30 N HN 0.217 nan 8.380 nan 0.000 0.479 31 S N 0.136 115.834 115.700 -0.003 0.000 2.556 31 S HA 0.076 4.546 4.470 -0.000 0.000 0.216 31 S C 1.359 175.957 174.600 -0.003 0.000 0.970 31 S CA -0.385 57.813 58.200 -0.003 0.000 0.912 31 S CB -0.228 62.971 63.200 -0.002 0.000 0.790 31 S HN 0.439 nan 8.310 nan 0.000 0.504 32 L N 2.438 123.659 121.223 -0.004 0.000 2.034 32 L HA -0.062 4.278 4.340 -0.000 0.000 0.217 32 L C 2.377 179.245 176.870 -0.003 0.000 1.077 32 L CA 1.830 56.667 54.840 -0.004 0.000 0.769 32 L CB -0.854 41.202 42.059 -0.004 0.000 0.890 32 L HN 0.402 nan 8.230 nan 0.000 0.435 33 R N -1.346 119.153 120.500 -0.003 0.000 2.334 33 R HA 0.102 4.441 4.340 -0.000 0.000 0.216 33 R C 0.284 176.583 176.300 -0.002 0.000 0.905 33 R CA -0.126 55.972 56.100 -0.002 0.000 1.064 33 R CB 0.350 30.648 30.300 -0.002 0.000 1.046 33 R HN 0.307 nan 8.270 nan 0.000 0.508 34 K N 1.097 121.496 120.400 -0.002 0.000 2.087 34 K HA 0.098 4.418 4.320 -0.000 0.000 0.255 34 K C -0.157 176.442 176.600 -0.001 0.000 0.988 34 K CA -0.730 55.556 56.287 -0.002 0.000 0.915 34 K CB 0.705 33.204 32.500 -0.001 0.000 1.043 34 K HN -0.202 nan 8.250 nan 0.000 0.457 35 N N 1.343 120.042 118.700 -0.001 0.000 2.400 35 N HA 0.015 4.755 4.740 -0.000 0.000 0.267 35 N C -1.204 174.306 175.510 0.000 0.000 1.208 35 N CA -0.089 52.961 53.050 -0.001 0.000 0.951 35 N CB 0.326 38.812 38.487 -0.001 0.000 1.227 35 N HN 0.199 nan 8.380 nan 0.000 0.488 36 V N 4.702 124.616 119.914 0.001 0.000 2.368 36 V HA 0.150 4.269 4.120 -0.000 0.000 0.266 36 V C 0.227 176.323 176.094 0.003 0.000 1.045 36 V CA -0.859 61.443 62.300 0.002 0.000 0.899 36 V CB 1.047 32.871 31.823 0.003 0.000 1.006 36 V HN 0.358 nan 8.190 nan 0.000 0.470 37 V N 5.358 125.274 119.914 0.004 0.000 2.479 37 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 37 V C 0.755 176.854 176.094 0.008 0.000 1.031 37 V CA -0.224 62.078 62.300 0.004 0.000 1.038 37 V CB 0.628 32.452 31.823 0.002 0.000 0.981 37 V HN 0.769 nan 8.190 nan 0.000 0.478 38 E N 4.875 125.079 120.200 0.007 0.000 2.344 38 E HA 0.360 4.710 4.350 -0.000 0.000 0.270 38 E C -0.548 176.058 176.600 0.010 0.000 1.021 38 E CA 0.018 56.425 56.400 0.010 0.000 0.887 38 E CB 1.228 30.933 29.700 0.008 0.000 0.997 38 E HN 0.491 nan 8.360 nan 0.000 0.429 39 L N 4.214 125.446 121.223 0.016 0.000 2.319 39 L HA 0.295 4.635 4.340 -0.000 0.000 0.267 39 L C -1.476 175.404 176.870 0.017 0.000 1.011 39 L CA -2.177 52.670 54.840 0.012 0.000 0.818 39 L CB 1.337 43.402 42.059 0.010 0.000 1.316 39 L HN 0.230 nan 8.230 nan 0.000 0.432 40 P HA -0.186 nan 4.420 nan 0.000 0.217 40 P C 0.144 177.461 177.300 0.029 0.000 1.151 40 P CA 1.290 64.399 63.100 0.015 0.000 0.849 40 P CB 0.041 31.745 31.700 0.006 0.000 0.787 41 D N -2.474 117.948 120.400 0.036 0.000 2.615 41 D HA 0.114 4.754 4.640 -0.000 0.000 0.236 41 D C 0.913 177.301 176.300 0.146 0.000 1.233 41 D CA -0.170 53.876 54.000 0.077 0.000 0.829 41 D CB -0.639 40.187 40.800 0.044 0.000 1.024 41 D HN -0.083 nan 8.370 nan 0.000 0.490 42 S N 0.482 116.242 115.700 0.101 0.000 2.387 42 S HA -0.136 4.334 4.470 -0.000 0.000 0.230 42 S C 0.844 175.516 174.600 0.121 0.000 1.035 42 S CA 1.006 59.273 58.200 0.113 0.000 1.014 42 S CB -0.054 63.178 63.200 0.054 0.000 0.836 42 S HN 0.363 nan 8.310 nan 0.000 0.466 43 D N 0.974 121.421 120.400 0.078 0.000 2.587 43 D HA 0.149 4.789 4.640 -0.000 0.000 0.233 43 D C -0.093 176.200 176.300 -0.011 0.000 1.213 43 D CA -0.283 53.718 54.000 0.002 0.000 0.827 43 D CB -0.322 40.472 40.800 -0.010 0.000 1.006 43 D HN 0.602 nan 8.370 nan 0.000 0.490 44 Y N 0.060 120.349 120.300 -0.017 0.000 2.683 44 Y HA 0.149 4.699 4.550 -0.000 0.000 0.340 44 Y C 0.288 176.175 175.900 -0.022 0.000 1.245 44 Y CA -0.543 57.546 58.100 -0.019 0.000 1.485 44 Y CB 0.556 39.004 38.460 -0.019 0.000 1.328 44 Y HN -0.264 nan 8.280 nan 0.000 0.603 45 D N 5.176 125.545 120.400 -0.051 0.000 2.477 45 D HA 0.062 4.702 4.640 -0.000 0.000 0.239 45 D C 0.509 176.782 176.300 -0.045 0.000 1.102 45 D CA -0.512 53.414 54.000 -0.123 0.000 0.901 45 D CB 0.835 41.600 40.800 -0.058 0.000 1.026 45 D HN 0.771 nan 8.370 nan 0.000 0.515 46 L N 3.804 124.963 121.223 -0.106 0.000 2.034 46 L HA -0.221 4.119 4.340 -0.000 0.000 0.217 46 L C 1.381 178.251 176.870 0.001 0.000 1.077 46 L CA 2.027 56.886 54.840 0.030 0.000 0.769 46 L CB -0.271 41.782 42.059 -0.010 0.000 0.890 46 L HN 0.338 nan 8.230 nan 0.000 0.435 47 D N -0.427 119.948 120.400 -0.042 0.000 2.158 47 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 47 D C 1.736 178.020 176.300 -0.026 0.000 0.995 47 D CA 1.129 55.104 54.000 -0.041 0.000 0.846 47 D CB -0.114 40.657 40.800 -0.049 0.000 0.941 47 D HN 0.334 nan 8.370 nan 0.000 0.456 48 K N 0.053 120.444 120.400 -0.015 0.000 2.458 48 K HA 0.174 4.494 4.320 -0.000 0.000 0.194 48 K C 1.268 177.873 176.600 0.008 0.000 1.024 48 K CA -0.002 56.281 56.287 -0.007 0.000 1.108 48 K CB 0.414 32.911 32.500 -0.005 0.000 0.846 48 K HN 0.257 nan 8.250 nan 0.000 0.518 49 L N 0.337 121.572 121.223 0.020 0.000 3.016 49 L HA 0.171 4.511 4.340 -0.000 0.000 0.267 49 L C 0.027 176.909 176.870 0.020 0.000 1.182 49 L CA -0.331 54.529 54.840 0.033 0.000 0.997 49 L CB 0.901 43.004 42.059 0.074 0.000 1.354 49 L HN -0.215 nan 8.230 nan 0.000 0.569 50 V N -4.261 115.653 119.914 0.000 0.000 3.001 50 V HA 0.631 4.751 4.120 -0.000 0.000 0.314 50 V C -0.834 175.236 176.094 -0.039 0.000 1.099 50 V CA -0.800 61.494 62.300 -0.010 0.000 0.989 50 V CB 2.201 34.011 31.823 -0.021 0.000 1.040 50 V HN 0.001 nan 8.190 nan 0.000 0.434 51 N N 1.107 119.780 118.700 -0.044 0.000 2.399 51 N HA 0.685 5.425 4.740 -0.000 0.000 0.295 51 N C -0.987 174.403 175.510 -0.200 0.000 1.048 51 N CA -0.289 52.672 53.050 -0.149 0.000 0.886 51 N CB 2.055 40.480 38.487 -0.104 0.000 1.185 51 N HN 0.684 nan 8.380 nan 0.000 0.487 52 V N 3.093 122.834 119.914 -0.289 0.000 2.417 52 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 52 V C -0.960 174.929 176.094 -0.342 0.000 1.024 52 V CA -0.607 61.582 62.300 -0.184 0.000 0.861 52 V CB 0.435 32.230 31.823 -0.047 0.000 0.985 52 V HN 0.489 nan 8.190 nan 0.000 0.436 53 Y N 6.208 126.475 120.300 -0.055 0.000 2.341 53 Y HA 0.510 5.060 4.550 -0.000 0.000 0.338 53 Y C -1.900 174.054 175.900 0.090 0.000 0.965 53 Y CA -2.452 55.665 58.100 0.030 0.000 1.108 53 Y CB 1.897 40.401 38.460 0.073 0.000 1.180 53 Y HN 0.473 nan 8.280 nan 0.000 0.458 57 P HA 0.061 nan 4.420 nan 0.000 0.216 57 P C 1.805 179.132 177.300 0.044 0.000 1.150 57 P CA 1.701 64.826 63.100 0.040 0.000 0.837 57 P CB -0.441 31.276 31.700 0.029 0.000 0.786 58 G N 0.115 108.944 108.800 0.049 0.000 2.446 58 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 58 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 58 G C 1.501 176.436 174.900 0.059 0.000 1.168 58 G CA 0.712 45.842 45.100 0.050 0.000 0.771 58 G HN 0.252 nan 8.290 nan 0.000 0.551 59 L N 0.555 121.829 121.223 0.085 0.000 1.989 59 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 59 L C 2.679 179.589 176.870 0.067 0.000 1.071 59 L CA 1.370 56.271 54.840 0.100 0.000 0.749 59 L CB -0.248 41.910 42.059 0.164 0.000 0.890 59 L HN 0.097 nan 8.230 nan 0.000 0.431 60 I N 0.073 120.688 120.570 0.075 0.000 2.151 60 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 60 I C 2.260 178.380 176.117 0.005 0.000 1.080 60 I CA 1.648 62.978 61.300 0.050 0.000 1.339 60 I CB -1.506 36.531 38.000 0.061 0.000 1.039 60 I HN 0.381 nan 8.210 nan 0.000 0.409 61 D N 0.235 120.643 120.400 0.013 0.000 2.104 61 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 61 D C 2.160 178.455 176.300 -0.009 0.000 0.994 61 D CA 1.112 55.113 54.000 0.001 0.000 0.830 61 D CB -0.309 40.498 40.800 0.011 0.000 0.959 61 D HN 0.443 nan 8.370 nan 0.000 0.452 62 Q N -0.020 119.779 119.800 -0.001 0.000 2.170 62 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 62 Q C 2.004 177.980 176.000 -0.040 0.000 0.976 62 Q CA 0.731 56.529 55.803 -0.009 0.000 0.858 62 Q CB 0.042 28.786 28.738 0.010 0.000 0.907 62 Q HN 0.317 nan 8.270 nan 0.000 0.433 63 L N 0.320 121.503 121.223 -0.068 0.000 2.529 63 L HA 0.147 4.487 4.340 -0.000 0.000 0.223 63 L C 0.601 177.383 176.870 -0.146 0.000 1.113 63 L CA -0.158 54.602 54.840 -0.133 0.000 0.861 63 L CB 0.086 42.006 42.059 -0.232 0.000 1.012 63 L HN 0.027 nan 8.230 nan 0.000 0.461 64 R N 1.603 122.042 120.500 -0.102 0.000 2.537 64 R HA 0.028 4.368 4.340 -0.000 0.000 0.281 64 R C -1.992 174.259 176.300 -0.081 0.000 0.988 64 R CA -1.228 54.818 56.100 -0.090 0.000 1.077 64 R CB -0.349 29.920 30.300 -0.052 0.000 0.932 64 R HN -0.055 nan 8.270 nan 0.000 0.409 65 P HA -0.059 nan 4.420 nan 0.000 0.268 65 P C -0.522 176.755 177.300 -0.038 0.000 1.205 65 P CA -0.094 62.967 63.100 -0.065 0.000 0.771 65 P CB 0.478 32.137 31.700 -0.069 0.000 0.858 66 E N 3.716 123.899 120.200 -0.029 0.000 2.465 66 E HA 0.049 4.399 4.350 -0.000 0.000 0.260 66 E C -1.823 174.772 176.600 -0.007 0.000 0.980 66 E CA -1.433 54.957 56.400 -0.018 0.000 0.927 66 E CB -0.172 29.518 29.700 -0.017 0.000 0.934 66 E HN 0.279 nan 8.360 nan 0.000 0.459 67 P HA 0.000 nan 4.420 nan 0.000 0.267 67 P C -1.178 176.120 177.300 -0.003 0.000 1.205 67 P CA -0.198 62.904 63.100 0.003 0.000 0.765 67 P CB 0.707 32.405 31.700 -0.004 0.000 0.828 68 V N 5.174 125.090 119.914 0.003 0.000 2.461 68 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 68 V C 0.680 176.733 176.094 -0.069 0.000 1.047 68 V CA -0.159 62.118 62.300 -0.038 0.000 0.955 68 V CB 0.186 31.975 31.823 -0.057 0.000 0.988 68 V HN 0.442 nan 8.190 nan 0.000 0.471 69 I N 2.089 122.618 120.570 -0.068 0.000 2.957 69 I HA 0.967 5.137 4.170 -0.000 0.000 0.310 69 I C 0.243 176.313 176.117 -0.077 0.000 1.063 69 I CA -1.103 60.157 61.300 -0.066 0.000 1.033 69 I CB 2.009 39.982 38.000 -0.044 0.000 1.230 69 I HN 0.551 nan 8.210 nan 0.000 0.447 70 A N 3.535 126.313 122.820 -0.071 0.000 2.488 70 A HA 0.613 4.933 4.320 -0.000 0.000 0.249 70 A C -0.055 177.493 177.584 -0.061 0.000 1.083 70 A CA -0.153 51.841 52.037 -0.072 0.000 0.768 70 A CB -0.037 18.926 19.000 -0.063 0.000 1.017 70 A HN 0.797 nan 8.150 nan 0.000 0.496 71 R N 1.710 122.171 120.500 -0.066 0.000 2.564 71 R HA 0.431 4.771 4.340 -0.000 0.000 0.284 71 R C -0.147 176.117 176.300 -0.061 0.000 1.031 71 R CA -0.311 55.754 56.100 -0.058 0.000 0.904 71 R CB 2.146 32.411 30.300 -0.059 0.000 1.199 71 R HN 0.886 nan 8.270 nan 0.000 0.443 72 S N 1.090 116.758 115.700 -0.052 0.000 2.634 72 S HA 0.235 4.705 4.470 -0.000 0.000 0.261 72 S C 0.184 174.749 174.600 -0.059 0.000 1.271 72 S CA -0.629 57.538 58.200 -0.054 0.000 0.985 72 S CB 0.833 64.007 63.200 -0.043 0.000 0.968 72 S HN 0.614 nan 8.310 nan 0.000 0.568 73 N N 0.838 119.501 118.700 -0.063 0.000 2.790 73 N HA 0.378 5.118 4.740 -0.000 0.000 0.256 73 N C -2.375 173.105 175.510 -0.051 0.000 1.409 73 N CA -2.214 50.794 53.050 -0.069 0.000 0.799 73 N CB 0.921 39.347 38.487 -0.102 0.000 1.170 73 N HN 0.204 nan 8.380 nan 0.000 0.507 74 P HA -0.222 nan 4.420 nan 0.000 0.216 74 P C 1.162 178.452 177.300 -0.017 0.000 1.154 74 P CA 1.670 64.756 63.100 -0.024 0.000 0.865 74 P CB 0.365 32.054 31.700 -0.018 0.000 0.789 75 Q N -1.232 118.558 119.800 -0.017 0.000 2.079 75 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 75 Q C 2.149 178.147 176.000 -0.003 0.000 0.974 75 Q CA 0.991 56.792 55.803 -0.003 0.000 0.840 75 Q CB -1.241 27.498 28.738 0.003 0.000 0.898 75 Q HN 0.222 nan 8.270 nan 0.000 0.430 76 L N 2.337 123.543 121.223 -0.027 0.000 2.017 76 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 76 L C 1.492 178.347 176.870 -0.025 0.000 1.073 76 L CA 2.038 56.857 54.840 -0.035 0.000 0.745 76 L CB -0.744 41.269 42.059 -0.077 0.000 0.894 76 L HN 0.031 nan 8.230 nan 0.000 0.432 77 D N -0.333 120.050 120.400 -0.029 0.000 2.149 77 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 77 D C 1.932 178.231 176.300 -0.002 0.000 0.990 77 D CA 1.184 55.171 54.000 -0.021 0.000 0.839 77 D CB -0.286 40.501 40.800 -0.023 0.000 0.948 77 D HN 0.434 nan 8.370 nan 0.000 0.460 78 N N 0.093 118.796 118.700 0.006 0.000 2.188 78 N HA -0.089 4.650 4.740 -0.000 0.000 0.184 78 N C 1.767 177.300 175.510 0.040 0.000 1.018 78 N CA 0.292 53.354 53.050 0.020 0.000 0.858 78 N CB -0.141 38.357 38.487 0.019 0.000 0.989 78 N HN 0.124 nan 8.380 nan 0.000 0.426 79 L N 1.561 122.812 121.223 0.046 0.000 2.046 79 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 79 L C 2.281 179.211 176.870 0.100 0.000 1.077 79 L CA 1.057 55.946 54.840 0.082 0.000 0.747 79 L CB -1.018 41.093 42.059 0.087 0.000 0.896 79 L HN 0.152 nan 8.230 nan 0.000 0.432 80 L N -1.147 120.104 121.223 0.046 0.000 2.131 80 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 80 L C 2.453 179.368 176.870 0.075 0.000 1.092 80 L CA 1.142 56.001 54.840 0.031 0.000 0.759 80 L CB -0.558 41.481 42.059 -0.034 0.000 0.903 80 L HN 0.261 nan 8.230 nan 0.000 0.435 81 K N -0.033 120.401 120.400 0.057 0.000 2.211 81 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 81 K C 1.711 178.354 176.600 0.072 0.000 1.050 81 K CA 1.588 57.906 56.287 0.052 0.000 0.945 81 K CB 0.039 32.559 32.500 0.033 0.000 0.732 81 K HN 0.355 nan 8.250 nan 0.000 0.451 82 S N -1.027 114.726 115.700 0.089 0.000 2.663 82 S HA 0.073 4.543 4.470 -0.000 0.000 0.243 82 S C -0.090 174.562 174.600 0.087 0.000 1.009 82 S CA -0.780 57.464 58.200 0.073 0.000 0.988 82 S CB -0.279 62.952 63.200 0.051 0.000 0.896 82 S HN 0.192 nan 8.310 nan 0.000 0.502 83 Y N 2.955 123.268 120.300 0.021 0.000 2.712 83 Y HA 0.287 4.837 4.550 -0.000 0.000 0.333 83 Y C 0.296 176.224 175.900 0.046 0.000 1.225 83 Y CA 0.542 58.657 58.100 0.025 0.000 1.499 83 Y CB 0.301 38.762 38.460 0.001 0.000 1.288 83 Y HN 0.357 nan 8.280 nan 0.000 0.575 84 E N 4.704 124.450 120.200 -0.756 0.000 2.321 84 E HA 0.103 4.453 4.350 -0.000 0.000 0.278 84 E C -2.060 174.220 176.600 -0.533 0.000 0.902 84 E CA -1.032 55.119 56.400 -0.416 0.000 0.758 84 E CB 1.845 31.436 29.700 -0.182 0.000 1.213 84 E HN 0.599 nan 8.360 nan 0.000 0.426 85 Y N 2.267 122.404 120.300 -0.272 0.000 2.308 85 Y HA 0.398 4.948 4.550 -0.000 0.000 0.329 85 Y C -0.516 175.375 175.900 -0.016 0.000 1.111 85 Y CA -0.254 57.792 58.100 -0.089 0.000 1.179 85 Y CB 0.798 39.338 38.460 0.133 0.000 1.201 85 Y HN 0.379 nan 8.280 nan 0.000 0.483 86 R N 6.201 126.285 120.500 -0.694 0.000 2.445 86 R HA 0.461 4.801 4.340 -0.000 0.000 0.308 86 R C -0.861 175.031 176.300 -0.680 0.000 0.961 86 R CA -0.806 55.012 56.100 -0.471 0.000 0.862 86 R CB 1.326 31.469 30.300 -0.262 0.000 1.144 86 R HN 0.740 nan 8.270 nan 0.000 0.447 87 I N 1.614 122.040 120.570 -0.240 0.000 2.752 87 I HA 0.127 4.297 4.170 -0.000 0.000 0.287 87 I C 1.061 177.126 176.117 -0.087 0.000 1.188 87 I CA 0.731 62.003 61.300 -0.046 0.000 1.427 87 I CB 0.762 38.792 38.000 0.049 0.000 1.365 87 I HN 0.681 nan 8.210 nan 0.000 0.585 88 G N 4.104 112.898 108.800 -0.010 0.000 2.680 88 G HA2 0.535 4.495 3.960 -0.000 0.000 0.290 88 G HA3 0.535 4.495 3.960 -0.000 0.000 0.290 88 G C -1.051 173.847 174.900 -0.004 0.000 1.355 88 G CA -0.692 44.394 45.100 -0.024 0.000 0.903 88 G HN 0.345 nan 8.290 nan 0.000 0.474 89 V N 0.938 120.840 119.914 -0.020 0.000 2.584 89 V HA 0.362 4.482 4.120 -0.000 0.000 0.303 89 V C 1.664 177.731 176.094 -0.046 0.000 1.035 89 V CA 2.269 64.557 62.300 -0.020 0.000 1.172 89 V CB 0.389 32.202 31.823 -0.017 0.000 0.896 89 V HN 2.060 nan 8.190 nan 0.000 0.486 90 G N 3.863 112.613 108.800 -0.083 0.000 2.259 90 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 90 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 90 G C -0.022 174.737 174.900 -0.234 0.000 1.001 90 G CA -0.036 44.948 45.100 -0.194 0.000 0.627 90 G HN 0.664 nan 8.290 nan 0.000 0.501 91 D N 0.462 120.793 120.400 -0.114 0.000 2.419 91 D HA 0.418 5.058 4.640 -0.000 0.000 0.236 91 D C 0.516 176.728 176.300 -0.147 0.000 1.165 91 D CA 0.330 54.260 54.000 -0.116 0.000 0.882 91 D CB 1.569 42.348 40.800 -0.034 0.000 1.201 91 D HN 0.248 nan 8.370 nan 0.000 0.443 92 V N 3.084 122.904 119.914 -0.157 0.000 2.384 92 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 92 V C 0.242 176.300 176.094 -0.059 0.000 1.020 92 V CA -0.791 61.479 62.300 -0.051 0.000 0.850 92 V CB 1.282 33.099 31.823 -0.011 0.000 0.987 92 V HN 0.290 nan 8.190 nan 0.000 0.436 96 T N 4.178 118.665 114.554 -0.112 0.000 2.771 96 T HA 0.639 4.989 4.350 -0.000 0.000 0.281 96 T C -0.300 174.278 174.700 -0.203 0.000 0.982 96 T CA -0.497 61.443 62.100 -0.267 0.000 0.978 96 T CB 1.666 70.199 68.868 -0.559 0.000 0.930 96 T HN 0.446 nan 8.240 nan 0.000 0.447 97 V N 4.096 123.940 119.914 -0.117 0.000 2.326 97 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 97 V C -0.033 176.122 176.094 0.102 0.000 1.015 97 V CA -1.300 61.045 62.300 0.075 0.000 0.823 97 V CB 0.717 32.628 31.823 0.147 0.000 1.009 97 V HN 0.832 nan 8.190 nan 0.000 0.436 98 W N 3.160 124.532 121.300 0.121 0.000 2.257 98 W HA 0.113 4.773 4.660 -0.000 0.000 0.337 98 W C 0.994 177.590 176.519 0.129 0.000 1.321 98 W CA 0.676 58.081 57.345 0.100 0.000 1.267 98 W CB 0.297 29.797 29.460 0.067 0.000 1.187 98 W HN 0.855 nan 8.180 nan 0.000 0.565 99 D N 0.005 120.539 120.400 0.224 0.000 3.079 99 D HA -0.209 4.431 4.640 -0.000 0.000 0.214 99 D C -0.149 175.997 176.300 -0.257 0.000 1.145 99 D CA 1.256 55.266 54.000 0.017 0.000 0.958 99 D CB -1.477 39.337 40.800 0.023 0.000 1.117 99 D HN 0.403 nan 8.370 nan 0.000 0.416 100 H N -1.859 117.251 119.070 0.067 0.000 2.439 100 H HA 0.165 4.720 4.556 -0.000 0.000 0.228 100 H C -1.911 173.432 175.328 0.024 0.000 1.423 100 H CA -1.119 54.961 56.048 0.052 0.000 1.386 100 H CB 1.072 30.880 29.762 0.077 0.000 1.641 100 H HN 0.091 nan 8.280 nan 0.000 0.508 101 P HA -0.158 nan 4.420 nan 0.000 0.222 101 P C 1.499 178.824 177.300 0.041 0.000 1.147 101 P CA 0.946 64.060 63.100 0.025 0.000 0.790 101 P CB 0.434 32.136 31.700 0.003 0.000 0.780 102 E N 0.742 120.984 120.200 0.070 0.000 2.268 102 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 102 E C 1.768 178.405 176.600 0.061 0.000 0.995 102 E CA 0.932 57.371 56.400 0.066 0.000 0.836 102 E CB -0.907 28.847 29.700 0.090 0.000 0.763 102 E HN 0.303 nan 8.360 nan 0.000 0.491 103 L N 0.418 121.697 121.223 0.093 0.000 2.269 103 L HA 0.039 4.379 4.340 -0.000 0.000 0.200 103 L C 2.564 179.461 176.870 0.045 0.000 1.069 103 L CA 1.187 56.062 54.840 0.059 0.000 0.804 103 L CB -0.451 41.690 42.059 0.136 0.000 0.987 103 L HN 0.018 nan 8.230 nan 0.000 0.468 104 T N -0.836 113.747 114.554 0.048 0.000 2.777 104 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 104 T C 0.995 175.690 174.700 -0.009 0.000 1.040 104 T CA 1.786 63.887 62.100 0.002 0.000 1.141 104 T CB -0.253 68.577 68.868 -0.063 0.000 0.868 104 T HN 0.401 nan 8.240 nan 0.000 0.444 105 T N -0.381 114.170 114.554 -0.005 0.000 3.504 105 T HA 0.326 4.675 4.350 -0.000 0.000 0.286 105 T C -2.203 172.496 174.700 -0.003 0.000 1.530 105 T CA -1.314 60.783 62.100 -0.006 0.000 1.652 105 T CB 1.391 70.255 68.868 -0.006 0.000 0.895 105 T HN 0.065 nan 8.240 nan 0.000 0.674 106 P HA 0.076 nan 4.420 nan 0.000 0.221 106 P C 1.123 178.414 177.300 -0.016 0.000 1.150 106 P CA 0.594 63.682 63.100 -0.020 0.000 0.800 106 P CB 0.038 31.711 31.700 -0.045 0.000 0.787 107 A N -0.659 122.154 122.820 -0.011 0.000 2.415 107 A HA 0.566 4.886 4.320 -0.000 0.000 0.248 107 A C 0.986 178.579 177.584 0.015 0.000 1.299 107 A CA 0.315 52.349 52.037 -0.004 0.000 0.899 107 A CB -0.832 18.164 19.000 -0.007 0.000 0.997 107 A HN 0.373 nan 8.150 nan 0.000 0.506 108 G N -0.923 107.887 108.800 0.016 0.000 2.728 108 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.294 108 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.294 108 G C -0.013 174.913 174.900 0.044 0.000 1.342 108 G CA 0.057 45.176 45.100 0.032 0.000 0.866 108 G HN 0.282 nan 8.290 nan 0.000 0.534 109 Q N -1.233 118.607 119.800 0.067 0.000 2.282 109 Q HA 0.309 4.649 4.340 -0.000 0.000 0.206 109 Q C 1.689 177.742 176.000 0.088 0.000 0.878 109 Q CA 0.426 56.265 55.803 0.060 0.000 0.944 109 Q CB 0.344 29.112 28.738 0.050 0.000 1.100 109 Q HN 0.578 nan 8.270 nan 0.000 0.509 110 Y N 0.518 120.815 120.300 -0.004 0.000 2.301 110 Y HA 0.161 4.711 4.550 -0.000 0.000 0.295 110 Y C 0.383 176.284 175.900 0.001 0.000 1.119 110 Y CA 0.372 58.472 58.100 -0.001 0.000 1.162 110 Y CB 0.583 39.043 38.460 -0.001 0.000 1.046 110 Y HN -0.178 nan 8.280 nan 0.000 0.538 111 R N 1.017 121.570 120.500 0.087 0.000 2.694 111 R HA 0.172 4.512 4.340 -0.000 0.000 0.268 111 R C 0.571 176.851 176.300 -0.034 0.000 1.061 111 R CA 0.342 56.456 56.100 0.023 0.000 1.133 111 R CB 0.463 30.799 30.300 0.060 0.000 1.020 111 R HN 0.274 nan 8.270 nan 0.000 0.475 112 S N 1.022 116.699 115.700 -0.039 0.000 2.593 112 S HA 0.127 4.597 4.470 -0.000 0.000 0.269 112 S C 1.250 175.846 174.600 -0.007 0.000 1.334 112 S CA -0.223 57.954 58.200 -0.038 0.000 1.015 112 S CB 1.599 64.782 63.200 -0.029 0.000 0.912 112 S HN 0.695 nan 8.310 nan 0.000 0.541 113 A N 2.080 124.894 122.820 -0.011 0.000 1.972 113 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 113 A C 2.373 179.973 177.584 0.026 0.000 1.169 113 A CA 1.759 53.797 52.037 0.001 0.000 0.635 113 A CB -1.515 17.477 19.000 -0.014 0.000 0.810 113 A HN 1.288 nan 8.150 nan 0.000 0.446 114 S N -0.193 115.524 115.700 0.027 0.000 2.453 114 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 114 S C 1.102 175.773 174.600 0.118 0.000 1.005 114 S CA 1.155 59.389 58.200 0.056 0.000 0.949 114 S CB -0.257 62.961 63.200 0.030 0.000 0.774 114 S HN 0.509 nan 8.310 nan 0.000 0.510 115 D N 1.786 122.238 120.400 0.087 0.000 2.333 115 D HA 0.053 4.693 4.640 -0.000 0.000 0.208 115 D C 1.559 177.904 176.300 0.074 0.000 0.984 115 D CA 1.474 55.533 54.000 0.098 0.000 0.873 115 D CB 0.116 40.954 40.800 0.063 0.000 0.935 115 D HN 0.719 nan 8.370 nan 0.000 0.521 116 T N -3.059 111.531 114.554 0.059 0.000 3.145 116 T HA 0.404 4.754 4.350 -0.000 0.000 0.281 116 T C 0.902 175.628 174.700 0.043 0.000 1.003 116 T CA -0.433 61.684 62.100 0.028 0.000 0.901 116 T CB 0.765 69.641 68.868 0.014 0.000 1.112 116 T HN -0.034 nan 8.240 nan 0.000 0.535 117 G N 1.267 110.124 108.800 0.095 0.000 2.537 117 G HA2 0.468 4.427 3.960 -0.000 0.000 0.297 117 G HA3 0.468 4.427 3.960 -0.000 0.000 0.297 117 G C -0.531 174.470 174.900 0.169 0.000 1.310 117 G CA -0.965 44.202 45.100 0.112 0.000 1.027 117 G HN 0.385 nan 8.290 nan 0.000 0.505 118 N N 0.277 119.086 118.700 0.181 0.000 2.420 118 N HA 0.097 4.837 4.740 -0.000 0.000 0.249 118 N C -0.947 174.755 175.510 0.319 0.000 1.033 118 N CA -0.211 52.969 53.050 0.218 0.000 0.944 118 N CB 1.290 39.897 38.487 0.200 0.000 1.113 118 N HN 0.314 nan 8.380 nan 0.000 0.502 119 W N 1.557 122.880 121.300 0.038 0.000 2.216 119 W HA 0.113 4.773 4.660 -0.000 0.000 0.326 119 W C 0.339 176.880 176.519 0.037 0.000 1.319 119 W CA -0.583 56.779 57.345 0.027 0.000 1.213 119 W CB 0.285 29.759 29.460 0.024 0.000 1.171 119 W HN 0.101 nan 8.180 nan 0.000 0.557 120 V N 5.884 125.898 119.914 0.168 0.000 2.405 120 V HA 0.035 4.155 4.120 -0.000 0.000 0.264 120 V C 0.415 176.577 176.094 0.114 0.000 1.048 120 V CA -0.653 61.713 62.300 0.110 0.000 0.966 120 V CB -0.731 31.118 31.823 0.044 0.000 1.015 120 V HN 0.469 nan 8.190 nan 0.000 0.477 121 N N 2.475 121.259 118.700 0.139 0.000 2.347 121 N HA 0.126 4.866 4.740 -0.000 0.000 0.253 121 N C 1.536 177.093 175.510 0.078 0.000 1.274 121 N CA 0.275 53.405 53.050 0.133 0.000 0.941 121 N CB 0.448 39.016 38.487 0.134 0.000 1.200 121 N HN 0.710 nan 8.380 nan 0.000 0.514 122 S N -0.202 115.539 115.700 0.068 0.000 2.419 122 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 122 S C 1.089 175.708 174.600 0.033 0.000 1.019 122 S CA 1.489 59.714 58.200 0.041 0.000 0.982 122 S CB -0.411 62.813 63.200 0.039 0.000 0.789 122 S HN 0.765 nan 8.310 nan 0.000 0.490 123 D N 0.487 120.911 120.400 0.041 0.000 2.349 123 D HA 0.221 4.861 4.640 -0.000 0.000 0.224 123 D C 1.376 177.694 176.300 0.031 0.000 1.029 123 D CA 0.607 54.627 54.000 0.033 0.000 0.879 123 D CB -0.764 40.058 40.800 0.037 0.000 0.906 123 D HN 0.654 nan 8.370 nan 0.000 0.528 124 G N 0.007 108.827 108.800 0.033 0.000 2.141 124 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 124 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 124 G C 0.363 175.286 174.900 0.038 0.000 0.982 124 G CA 0.565 45.681 45.100 0.027 0.000 0.662 124 G HN 0.847 nan 8.290 nan 0.000 0.527 125 T N -1.237 113.351 114.554 0.057 0.000 2.940 125 T HA 0.784 5.134 4.350 -0.000 0.000 0.288 125 T C 0.437 175.197 174.700 0.101 0.000 1.033 125 T CA -0.406 61.736 62.100 0.070 0.000 1.033 125 T CB 2.496 71.409 68.868 0.075 0.000 1.079 125 T HN 1.309 nan 8.240 nan 0.000 0.496 126 I N -0.767 119.868 120.570 0.109 0.000 2.822 126 I HA 0.797 4.967 4.170 -0.000 0.000 0.312 126 I C -0.783 175.446 176.117 0.188 0.000 1.011 126 I CA -1.519 59.875 61.300 0.156 0.000 1.105 126 I CB 1.440 39.528 38.000 0.147 0.000 1.291 126 I HN 0.648 nan 8.210 nan 0.000 0.474 127 F N 4.092 124.085 119.950 0.073 0.000 2.404 127 F HA 0.514 5.041 4.527 -0.000 0.000 0.345 127 F C -1.356 174.495 175.800 0.086 0.000 1.110 127 F CA -0.415 57.612 58.000 0.044 0.000 1.130 127 F CB 0.832 39.819 39.000 -0.022 0.000 1.129 127 F HN 0.477 nan 8.300 nan 0.000 0.500 128 Y N 7.970 127.750 120.300 -0.867 0.000 2.425 128 Y HA 0.490 5.040 4.550 -0.000 0.000 0.344 128 Y C -2.352 172.849 175.900 -1.165 0.000 0.969 128 Y CA -2.856 54.794 58.100 -0.750 0.000 1.052 128 Y CB 1.608 39.865 38.460 -0.338 0.000 1.215 128 Y HN 0.474 nan 8.280 nan 0.000 0.451 129 P HA -0.062 nan 4.420 nan 0.000 0.265 129 P C -0.682 176.177 177.300 -0.736 0.000 1.187 129 P CA 1.115 63.587 63.100 -1.048 0.000 0.766 129 P CB 0.620 31.715 31.700 -1.009 0.000 0.820 130 Y N 0.134 120.180 120.300 -0.424 0.000 2.786 130 Y HA -0.325 4.224 4.550 -0.000 0.000 0.482 130 Y C 1.917 177.540 175.900 -0.462 0.000 1.231 130 Y CA 1.755 59.470 58.100 -0.641 0.000 2.675 130 Y CB -2.573 35.273 38.460 -1.025 0.000 0.944 130 Y HN 0.454 nan 8.280 nan 0.000 0.535 131 I N -1.834 118.672 120.570 -0.105 0.000 3.030 131 I HA 0.549 4.719 4.170 -0.000 0.000 0.270 131 I C 1.670 177.781 176.117 -0.010 0.000 1.211 131 I CA 0.945 62.287 61.300 0.069 0.000 1.479 131 I CB -0.105 37.975 38.000 0.133 0.000 1.105 131 I HN 0.644 nan 8.210 nan 0.000 0.447 132 G N 2.069 110.751 108.800 -0.196 0.000 2.496 132 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.243 132 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.243 132 G C -0.351 174.497 174.900 -0.086 0.000 1.176 132 G CA -0.129 44.892 45.100 -0.131 0.000 0.940 132 G HN 0.391 nan 8.290 nan 0.000 0.573 133 K N 0.341 120.784 120.400 0.071 0.000 2.349 133 K HA 0.485 4.805 4.320 -0.000 0.000 0.288 133 K C -0.360 176.269 176.600 0.049 0.000 1.058 133 K CA -0.170 56.172 56.287 0.092 0.000 0.953 133 K CB 1.416 33.984 32.500 0.112 0.000 0.997 133 K HN 0.401 nan 8.250 nan 0.000 0.477 134 V N 3.922 123.862 119.914 0.043 0.000 2.378 134 V HA 0.072 4.192 4.120 -0.000 0.000 0.288 134 V C -0.167 175.945 176.094 0.030 0.000 1.016 134 V CA -0.911 61.403 62.300 0.023 0.000 0.840 134 V CB 1.336 33.156 31.823 -0.006 0.000 0.994 134 V HN 0.667 nan 8.190 nan 0.000 0.431 135 Q N 3.932 123.746 119.800 0.024 0.000 2.271 135 Q HA 0.221 4.561 4.340 -0.000 0.000 0.273 135 Q C 0.359 176.366 176.000 0.013 0.000 1.051 135 Q CA 0.577 56.393 55.803 0.021 0.000 0.901 135 Q CB 1.268 30.016 28.738 0.016 0.000 1.174 135 Q HN 0.760 nan 8.270 nan 0.000 0.385 136 V N 1.015 120.939 119.914 0.016 0.000 3.431 136 V HA 0.576 4.696 4.120 -0.000 0.000 0.255 136 V C 0.664 176.760 176.094 0.003 0.000 1.403 136 V CA 0.144 62.450 62.300 0.010 0.000 1.101 136 V CB -0.531 31.303 31.823 0.018 0.000 0.891 136 V HN 0.706 nan 8.190 nan 0.000 0.446 137 A N 1.293 124.114 122.820 0.002 0.000 2.520 137 A HA 0.499 4.819 4.320 -0.000 0.000 0.245 137 A C 1.647 179.214 177.584 -0.028 0.000 1.072 137 A CA 1.010 53.038 52.037 -0.016 0.000 0.761 137 A CB -0.730 18.263 19.000 -0.012 0.000 1.004 137 A HN 2.123 nan 8.150 nan 0.000 0.499 138 G N 1.646 110.413 108.800 -0.054 0.000 2.176 138 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 138 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 138 G C 0.229 175.097 174.900 -0.052 0.000 0.979 138 G CA 0.773 45.839 45.100 -0.057 0.000 0.641 138 G HN 0.836 nan 8.290 nan 0.000 0.530 139 K N 0.931 121.307 120.400 -0.041 0.000 2.156 139 K HA 0.595 4.915 4.320 -0.000 0.000 0.250 139 K C 0.816 177.407 176.600 -0.014 0.000 0.955 139 K CA -0.028 56.245 56.287 -0.023 0.000 0.855 139 K CB 1.477 33.972 32.500 -0.008 0.000 1.101 139 K HN 0.289 nan 8.250 nan 0.000 0.434 140 T N -2.202 112.353 114.554 0.001 0.000 2.828 140 T HA 0.060 4.410 4.350 -0.000 0.000 0.290 140 T C 1.551 176.283 174.700 0.053 0.000 1.019 140 T CA -0.623 61.499 62.100 0.038 0.000 1.031 140 T CB 0.823 69.710 68.868 0.031 0.000 1.001 140 T HN 0.364 nan 8.240 nan 0.000 0.531 141 V N -0.265 119.701 119.914 0.087 0.000 2.490 141 V HA -0.082 4.037 4.120 -0.000 0.000 0.250 141 V C 2.489 178.608 176.094 0.042 0.000 1.061 141 V CA 1.763 64.102 62.300 0.064 0.000 1.064 141 V CB -1.621 30.248 31.823 0.077 0.000 0.670 141 V HN 0.874 nan 8.190 nan 0.000 0.461 142 S N 0.130 115.857 115.700 0.045 0.000 2.368 142 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 142 S C 2.031 176.643 174.600 0.019 0.000 1.029 142 S CA 1.967 60.187 58.200 0.034 0.000 0.988 142 S CB -0.379 62.842 63.200 0.035 0.000 0.838 142 S HN 0.756 nan 8.310 nan 0.000 0.462 143 Q N 0.395 120.204 119.800 0.015 0.000 2.061 143 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 143 Q C 2.293 178.292 176.000 -0.002 0.000 0.984 143 Q CA 1.484 57.290 55.803 0.006 0.000 0.846 143 Q CB -0.395 28.345 28.738 0.003 0.000 0.902 143 Q HN 0.355 nan 8.270 nan 0.000 0.421 144 V N 0.961 120.874 119.914 -0.003 0.000 2.343 144 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 144 V C 2.337 178.409 176.094 -0.037 0.000 1.051 144 V CA 2.052 64.340 62.300 -0.021 0.000 1.036 144 V CB -0.649 31.163 31.823 -0.019 0.000 0.654 144 V HN 0.337 nan 8.190 nan 0.000 0.451 145 R N -0.053 120.436 120.500 -0.019 0.000 2.096 145 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 145 R C 2.383 178.673 176.300 -0.016 0.000 1.139 145 R CA 2.171 58.262 56.100 -0.016 0.000 0.952 145 R CB -0.292 30.019 30.300 0.018 0.000 0.854 145 R HN 0.578 nan 8.270 nan 0.000 0.436 146 Q N -0.149 119.647 119.800 -0.006 0.000 2.084 146 Q HA -0.207 4.132 4.340 -0.000 0.000 0.202 146 Q C 1.789 177.781 176.000 -0.013 0.000 0.978 146 Q CA 1.852 57.652 55.803 -0.005 0.000 0.844 146 Q CB -0.158 28.579 28.738 -0.001 0.000 0.898 146 Q HN 0.421 nan 8.270 nan 0.000 0.426 147 D N 0.426 120.814 120.400 -0.020 0.000 2.117 147 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 147 D C 1.667 177.945 176.300 -0.036 0.000 0.987 147 D CA 1.002 54.989 54.000 -0.022 0.000 0.829 147 D CB -0.032 40.755 40.800 -0.022 0.000 0.961 147 D HN 0.176 nan 8.370 nan 0.000 0.460 148 I N -0.089 120.438 120.570 -0.073 0.000 2.286 148 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 148 I C 2.156 178.231 176.117 -0.069 0.000 1.104 148 I CA 1.058 62.284 61.300 -0.123 0.000 1.397 148 I CB -0.498 37.343 38.000 -0.264 0.000 1.072 148 I HN 0.062 nan 8.210 nan 0.000 0.417 149 T N -0.076 114.452 114.554 -0.043 0.000 2.684 149 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 149 T C 2.107 176.810 174.700 0.004 0.000 1.036 149 T CA 1.999 64.094 62.100 -0.008 0.000 1.148 149 T CB -0.319 68.553 68.868 0.006 0.000 0.863 149 T HN 0.329 nan 8.240 nan 0.000 0.436 150 S N 0.780 116.480 115.700 -0.001 0.000 2.348 150 S HA -0.128 4.342 4.470 -0.000 0.000 0.221 150 S C 2.197 176.804 174.600 0.011 0.000 1.033 150 S CA 1.212 59.414 58.200 0.002 0.000 1.010 150 S CB -0.180 63.020 63.200 -0.001 0.000 0.891 150 S HN 0.425 nan 8.310 nan 0.000 0.442 151 R N -0.138 120.376 120.500 0.023 0.000 2.115 151 R HA 0.096 4.436 4.340 -0.000 0.000 0.226 151 R C 2.079 178.452 176.300 0.121 0.000 1.100 151 R CA 0.953 57.089 56.100 0.059 0.000 0.980 151 R CB -0.376 29.963 30.300 0.066 0.000 0.875 151 R HN 0.314 nan 8.270 nan 0.000 0.445 152 L N 0.591 121.881 121.223 0.111 0.000 2.291 152 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 152 L C 2.098 179.038 176.870 0.116 0.000 1.120 152 L CA 1.737 56.684 54.840 0.178 0.000 0.799 152 L CB -0.723 41.395 42.059 0.099 0.000 0.925 152 L HN 0.086 nan 8.230 nan 0.000 0.446 153 T N -1.954 112.622 114.554 0.037 0.000 2.929 153 T HA -0.189 4.160 4.350 -0.000 0.000 0.271 153 T C 1.882 176.538 174.700 -0.073 0.000 1.085 153 T CA 1.700 63.795 62.100 -0.008 0.000 1.125 153 T CB -0.210 68.650 68.868 -0.014 0.000 0.874 153 T HN 0.622 nan 8.240 nan 0.000 0.494 154 T N -1.447 113.011 114.554 -0.160 0.000 3.085 154 T HA 0.020 4.370 4.350 -0.000 0.000 0.263 154 T C 1.292 175.654 174.700 -0.563 0.000 1.127 154 T CA 0.688 62.561 62.100 -0.378 0.000 1.103 154 T CB -0.323 68.252 68.868 -0.489 0.000 0.921 154 T HN 0.576 nan 8.240 nan 0.000 0.510 155 Y N 1.195 121.461 120.300 -0.057 0.000 2.589 155 Y HA 0.490 5.040 4.550 -0.000 0.000 0.271 155 Y C 1.014 176.836 175.900 -0.129 0.000 1.107 155 Y CA -1.147 56.881 58.100 -0.120 0.000 1.273 155 Y CB 0.576 38.922 38.460 -0.191 0.000 1.266 155 Y HN 0.335 nan 8.280 nan 0.000 0.504 156 I N -1.689 118.902 120.570 0.034 0.000 2.608 156 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 156 I C -0.553 175.570 176.117 0.010 0.000 1.049 156 I CA -1.154 60.142 61.300 -0.007 0.000 1.063 156 I CB 2.408 40.336 38.000 -0.120 0.000 1.248 156 I HN -0.105 nan 8.210 nan 0.000 0.424 157 E N 3.132 123.351 120.200 0.032 0.000 2.290 157 E HA 0.082 4.432 4.350 -0.000 0.000 0.277 157 E C 0.272 176.899 176.600 0.045 0.000 1.035 157 E CA 0.033 56.450 56.400 0.029 0.000 0.873 157 E CB 0.763 30.481 29.700 0.031 0.000 1.029 157 E HN 0.843 nan 8.360 nan 0.000 0.419 158 S N 4.272 119.990 115.700 0.030 0.000 3.524 158 S HA -0.098 4.372 4.470 -0.000 0.000 0.377 158 S C -2.325 172.310 174.600 0.059 0.000 0.949 158 S CA -0.220 58.001 58.200 0.036 0.000 1.264 158 S CB -0.757 62.462 63.200 0.032 0.000 0.918 158 S HN 0.434 nan 8.310 nan 0.000 0.517 159 P HA 0.168 nan 4.420 nan 0.000 0.267 159 P C -0.537 176.826 177.300 0.105 0.000 1.205 159 P CA 0.270 63.415 63.100 0.075 0.000 0.765 159 P CB 0.468 32.193 31.700 0.041 0.000 0.828 160 Q N 2.368 122.276 119.800 0.179 0.000 2.398 160 Q HA 0.399 4.739 4.340 -0.000 0.000 0.251 160 Q C -0.433 175.805 176.000 0.397 0.000 0.999 160 Q CA -0.591 55.349 55.803 0.228 0.000 0.874 160 Q CB 1.548 30.407 28.738 0.200 0.000 1.215 160 Q HN 0.216 nan 8.270 nan 0.000 0.470 161 V N 2.148 122.237 119.914 0.292 0.000 2.604 161 V HA 0.436 4.556 4.120 -0.000 0.000 0.305 161 V C -0.476 175.786 176.094 0.280 0.000 1.043 161 V CA -0.768 61.674 62.300 0.238 0.000 0.888 161 V CB 2.362 34.227 31.823 0.071 0.000 0.995 161 V HN 0.554 nan 8.190 nan 0.000 0.429 162 D N 2.075 122.622 120.400 0.245 0.000 2.419 162 D HA 0.757 5.397 4.640 -0.000 0.000 0.234 162 D C -1.337 174.992 176.300 0.048 0.000 1.014 162 D CA -0.210 53.905 54.000 0.191 0.000 0.919 162 D CB 2.503 43.494 40.800 0.318 0.000 1.366 162 D HN 0.284 nan 8.370 nan 0.000 0.490 163 V N 1.625 121.563 119.914 0.040 0.000 2.686 163 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 163 V C -0.182 175.921 176.094 0.015 0.000 1.065 163 V CA -0.616 61.685 62.300 0.001 0.000 0.894 163 V CB 1.490 33.303 31.823 -0.018 0.000 1.004 163 V HN 0.752 nan 8.190 nan 0.000 0.424 164 S N 4.362 120.057 115.700 -0.009 0.000 2.720 164 S HA 0.743 5.213 4.470 -0.000 0.000 0.287 164 S C -1.175 173.366 174.600 -0.097 0.000 1.168 164 S CA -0.938 57.250 58.200 -0.020 0.000 0.832 164 S CB 1.995 65.198 63.200 0.004 0.000 1.166 164 S HN 0.399 nan 8.310 nan 0.000 0.493 165 I N 1.816 122.261 120.570 -0.209 0.000 2.315 165 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 165 I C 1.272 177.151 176.117 -0.397 0.000 1.006 165 I CA -0.533 60.488 61.300 -0.466 0.000 1.265 165 I CB 0.683 37.967 38.000 -1.193 0.000 1.387 165 I HN 0.982 nan 8.210 nan 0.000 0.475 166 A N 5.531 128.199 122.820 -0.252 0.000 1.975 166 A HA 0.465 4.785 4.320 -0.000 0.000 0.215 166 A C 1.039 178.532 177.584 -0.152 0.000 1.170 166 A CA 0.862 52.814 52.037 -0.142 0.000 0.656 166 A CB 0.177 19.142 19.000 -0.058 0.000 0.821 166 A HN 0.765 nan 8.150 nan 0.000 0.449 167 A N -1.008 121.668 122.820 -0.241 0.000 2.437 167 A HA 0.634 4.954 4.320 -0.000 0.000 0.293 167 A C -1.271 176.154 177.584 -0.264 0.000 1.038 167 A CA -0.510 51.429 52.037 -0.163 0.000 0.708 167 A CB 0.425 19.374 19.000 -0.085 0.000 1.251 167 A HN 0.175 nan 8.150 nan 0.000 0.409 168 F N 2.174 122.073 119.950 -0.085 0.000 2.377 168 F HA 0.406 4.933 4.527 -0.000 0.000 0.360 168 F C 1.447 177.223 175.800 -0.041 0.000 1.147 168 F CA 0.117 58.068 58.000 -0.081 0.000 1.170 168 F CB 1.048 39.957 39.000 -0.152 0.000 1.339 168 F HN 0.721 nan 8.300 nan 0.000 0.552 169 R N -0.035 120.516 120.500 0.084 0.000 2.469 169 R HA 0.032 4.372 4.340 -0.000 0.000 0.250 169 R C 1.846 178.167 176.300 0.034 0.000 0.909 169 R CA 0.678 56.791 56.100 0.022 0.000 1.050 169 R CB 0.445 30.692 30.300 -0.089 0.000 1.256 169 R HN 0.569 nan 8.270 nan 0.000 0.550 170 S N 0.245 115.995 115.700 0.084 0.000 2.425 170 S HA 0.015 4.485 4.470 -0.000 0.000 0.225 170 S C 0.787 175.425 174.600 0.064 0.000 1.024 170 S CA 0.324 58.556 58.200 0.053 0.000 0.951 170 S CB 0.171 63.405 63.200 0.057 0.000 0.796 170 S HN 0.150 nan 8.310 nan 0.000 0.498 171 Q N 1.097 120.983 119.800 0.144 0.000 2.323 171 Q HA 0.602 4.942 4.340 -0.000 0.000 0.271 171 Q C -1.042 175.029 176.000 0.119 0.000 1.048 171 Q CA -0.651 55.247 55.803 0.159 0.000 0.792 171 Q CB 2.260 31.153 28.738 0.259 0.000 1.280 171 Q HN 0.473 nan 8.270 nan 0.000 0.441 172 K N -0.379 120.046 120.400 0.041 0.000 2.579 172 K HA 0.680 5.000 4.320 -0.000 0.000 0.284 172 K C -1.580 174.878 176.600 -0.236 0.000 0.990 172 K CA -0.736 55.488 56.287 -0.106 0.000 0.880 172 K CB 1.410 33.800 32.500 -0.182 0.000 1.488 172 K HN 0.336 nan 8.250 nan 0.000 0.425 173 V N 1.278 121.013 119.914 -0.300 0.000 2.815 173 V HA 0.437 4.557 4.120 -0.000 0.000 0.314 173 V C -1.420 174.395 176.094 -0.465 0.000 1.064 173 V CA -0.809 61.308 62.300 -0.305 0.000 0.952 173 V CB 1.441 33.210 31.823 -0.091 0.000 1.020 173 V HN 0.665 nan 8.190 nan 0.000 0.439 174 Y N 1.684 122.034 120.300 0.082 0.000 2.342 174 Y HA 0.580 5.130 4.550 -0.000 0.000 0.338 174 Y C -0.009 175.941 175.900 0.083 0.000 0.965 174 Y CA -0.858 57.288 58.100 0.078 0.000 1.159 174 Y CB 1.585 40.093 38.460 0.081 0.000 1.157 174 Y HN 0.270 nan 8.280 nan 0.000 0.486 175 V N 4.107 124.131 119.914 0.182 0.000 2.313 175 V HA 0.526 4.646 4.120 -0.000 0.000 0.278 175 V C -0.136 176.044 176.094 0.143 0.000 1.017 175 V CA -0.554 61.825 62.300 0.132 0.000 0.823 175 V CB 0.896 32.758 31.823 0.065 0.000 1.010 175 V HN 0.895 nan 8.190 nan 0.000 0.443 176 T N 1.133 115.792 114.554 0.174 0.000 2.906 176 T HA 0.939 5.289 4.350 -0.000 0.000 0.295 176 T C 0.201 174.985 174.700 0.141 0.000 1.075 176 T CA 0.102 62.321 62.100 0.199 0.000 1.005 176 T CB 2.210 71.252 68.868 0.291 0.000 1.136 176 T HN 1.598 nan 8.240 nan 0.000 0.498 177 G N 1.493 110.362 108.800 0.115 0.000 2.501 177 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.213 177 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.213 177 G C -0.690 174.169 174.900 -0.069 0.000 1.158 177 G CA -0.360 44.720 45.100 -0.034 0.000 1.079 177 G HN 0.815 nan 8.290 nan 0.000 0.586 178 E N 1.515 121.622 120.200 -0.155 0.000 2.325 178 E HA 0.384 4.734 4.350 -0.000 0.000 0.295 178 E C 0.936 177.497 176.600 -0.065 0.000 1.461 178 E CA 0.366 56.714 56.400 -0.087 0.000 1.698 178 E CB 0.023 29.668 29.700 -0.092 0.000 1.496 178 E HN 1.074 nan 8.360 nan 0.000 0.474 179 V N -2.920 116.969 119.914 -0.041 0.000 2.966 179 V HA 0.672 4.792 4.120 -0.000 0.000 0.317 179 V C 1.382 177.468 176.094 -0.015 0.000 1.070 179 V CA -0.372 61.914 62.300 -0.023 0.000 1.008 179 V CB 1.632 33.450 31.823 -0.009 0.000 1.070 179 V HN 0.140 nan 8.190 nan 0.000 0.457 180 A N 1.905 124.716 122.820 -0.015 0.000 1.902 180 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 180 A C 0.973 178.556 177.584 -0.001 0.000 1.181 180 A CA 1.601 53.631 52.037 -0.012 0.000 0.623 180 A CB -0.943 18.047 19.000 -0.016 0.000 0.818 180 A HN 0.985 nan 8.150 nan 0.000 0.443 181 N N -0.131 118.572 118.700 0.004 0.000 2.623 181 N HA 0.371 5.111 4.740 -0.000 0.000 0.256 181 N C -1.204 174.321 175.510 0.024 0.000 1.045 181 N CA -0.195 52.863 53.050 0.013 0.000 0.863 181 N CB 1.768 40.260 38.487 0.009 0.000 1.182 181 N HN 0.095 nan 8.380 nan 0.000 0.523 182 S N 1.059 116.781 115.700 0.036 0.000 2.576 182 S HA 0.749 5.219 4.470 -0.000 0.000 0.276 182 S C 0.705 175.344 174.600 0.065 0.000 1.339 182 S CA -0.197 58.038 58.200 0.058 0.000 1.039 182 S CB 1.094 64.336 63.200 0.071 0.000 0.902 182 S HN 0.731 nan 8.310 nan 0.000 0.516 183 G N 1.397 110.250 108.800 0.088 0.000 2.336 183 G HA2 0.212 4.172 3.960 -0.000 0.000 0.300 183 G HA3 0.212 4.172 3.960 -0.000 0.000 0.300 183 G C -1.815 173.150 174.900 0.108 0.000 1.375 183 G CA -1.118 44.040 45.100 0.097 0.000 0.885 183 G HN 0.545 nan 8.290 nan 0.000 0.599 184 K N 0.200 120.665 120.400 0.109 0.000 2.414 184 K HA 0.310 4.629 4.320 -0.000 0.000 0.272 184 K C -0.093 176.492 176.600 -0.025 0.000 0.993 184 K CA 0.335 56.633 56.287 0.018 0.000 0.964 184 K CB 0.564 33.070 32.500 0.010 0.000 0.925 184 K HN 0.493 nan 8.250 nan 0.000 0.487 185 Q N 0.751 120.503 119.800 -0.079 0.000 2.321 185 Q HA 0.357 4.697 4.340 -0.000 0.000 0.270 185 Q C -1.025 174.923 176.000 -0.086 0.000 1.032 185 Q CA -0.779 54.983 55.803 -0.067 0.000 0.784 185 Q CB 2.205 30.908 28.738 -0.059 0.000 1.264 185 Q HN 0.706 nan 8.270 nan 0.000 0.448 186 A N 3.344 126.123 122.820 -0.069 0.000 2.498 186 A HA 0.197 4.517 4.320 -0.000 0.000 0.239 186 A C 0.056 177.589 177.584 -0.085 0.000 1.068 186 A CA -0.201 51.804 52.037 -0.054 0.000 0.766 186 A CB 0.142 19.119 19.000 -0.039 0.000 1.003 186 A HN 0.594 nan 8.150 nan 0.000 0.497 187 I N 2.874 123.448 120.570 0.006 0.000 2.471 187 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 187 I C 1.190 177.272 176.117 -0.058 0.000 1.079 187 I CA 0.747 62.085 61.300 0.063 0.000 1.398 187 I CB 0.149 38.298 38.000 0.247 0.000 1.403 187 I HN 0.912 nan 8.210 nan 0.000 0.530 188 T N 2.595 116.977 114.554 -0.286 0.000 2.645 188 T HA 0.271 4.620 4.350 -0.000 0.000 0.273 188 T C 0.979 175.486 174.700 -0.322 0.000 0.960 188 T CA -0.682 60.793 62.100 -1.041 0.000 1.051 188 T CB 1.158 69.118 68.868 -1.514 0.000 1.366 188 T HN 0.541 nan 8.240 nan 0.000 0.536 189 N N -0.090 118.391 118.700 -0.364 0.000 2.512 189 N HA 0.032 4.772 4.740 -0.000 0.000 0.183 189 N C 0.112 175.739 175.510 0.194 0.000 1.073 189 N CA 0.295 53.437 53.050 0.153 0.000 0.911 189 N CB -0.559 38.025 38.487 0.160 0.000 0.964 189 N HN 0.591 nan 8.380 nan 0.000 0.447 190 I N 1.739 122.267 120.570 -0.070 0.000 2.336 190 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 190 I C -2.221 173.648 176.117 -0.414 0.000 0.991 190 I CA -2.472 58.719 61.300 -0.181 0.000 1.227 190 I CB 1.577 39.471 38.000 -0.177 0.000 1.366 190 I HN -0.185 nan 8.210 nan 0.000 0.466 191 P HA 0.057 nan 4.420 nan 0.000 0.265 191 P C -0.892 176.106 177.300 -0.503 0.000 1.193 191 P CA -0.213 62.272 63.100 -1.026 0.000 0.765 191 P CB 0.481 31.694 31.700 -0.811 0.000 0.823 192 L N 4.422 125.399 121.223 -0.410 0.000 2.295 192 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 192 L C 0.215 176.953 176.870 -0.221 0.000 1.018 192 L CA -0.027 54.662 54.840 -0.252 0.000 0.841 192 L CB 0.648 42.594 42.059 -0.188 0.000 1.218 192 L HN 0.416 nan 8.230 nan 0.000 0.424 193 T N 1.576 116.025 114.554 -0.175 0.000 2.912 193 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 193 T C 0.702 175.359 174.700 -0.071 0.000 0.989 193 T CA -0.724 61.303 62.100 -0.123 0.000 0.995 193 T CB 1.130 69.930 68.868 -0.112 0.000 1.077 193 T HN 0.300 nan 8.240 nan 0.000 0.531 197 A N 1.985 124.776 122.820 -0.047 0.000 1.877 197 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 197 A C 2.127 179.702 177.584 -0.014 0.000 1.186 197 A CA 1.210 53.228 52.037 -0.031 0.000 0.620 197 A CB -0.539 18.449 19.000 -0.020 0.000 0.822 197 A HN 0.219 nan 8.150 nan 0.000 0.443 198 I N 0.660 121.228 120.570 -0.005 0.000 2.226 198 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 198 I C 2.043 178.158 176.117 -0.002 0.000 1.100 198 I CA 1.340 62.643 61.300 0.006 0.000 1.374 198 I CB -1.572 36.441 38.000 0.022 0.000 1.057 198 I HN 0.427 nan 8.210 nan 0.000 0.413 199 N N 0.972 119.666 118.700 -0.011 0.000 2.216 199 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 199 N C 1.900 177.398 175.510 -0.020 0.000 1.017 199 N CA 1.343 54.383 53.050 -0.016 0.000 0.861 199 N CB 0.118 38.593 38.487 -0.021 0.000 0.986 199 N HN 0.293 nan 8.380 nan 0.000 0.428 200 A N 1.180 123.984 122.820 -0.026 0.000 2.019 200 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 200 A C 2.093 179.667 177.584 -0.017 0.000 1.164 200 A CA 1.500 53.520 52.037 -0.028 0.000 0.644 200 A CB -0.348 18.628 19.000 -0.039 0.000 0.805 200 A HN 0.315 nan 8.150 nan 0.000 0.449 201 A N -1.604 121.210 122.820 -0.011 0.000 2.259 201 A HA 0.417 4.737 4.320 -0.000 0.000 0.208 201 A C 1.694 179.275 177.584 -0.006 0.000 1.201 201 A CA 1.076 53.111 52.037 -0.003 0.000 0.824 201 A CB -1.045 17.957 19.000 0.004 0.000 0.838 201 A HN 1.851 nan 8.150 nan 0.000 0.485 202 G N -2.100 106.694 108.800 -0.010 0.000 2.143 202 G HA2 0.200 4.160 3.960 -0.000 0.000 0.248 202 G HA3 0.200 4.160 3.960 -0.000 0.000 0.248 202 G C 1.402 176.292 174.900 -0.016 0.000 0.991 202 G CA 0.555 45.647 45.100 -0.013 0.000 0.689 202 G HN 2.370 nan 8.290 nan 0.000 0.522 203 G N -1.533 107.260 108.800 -0.012 0.000 2.681 203 G HA2 0.041 4.000 3.960 -0.000 0.000 0.220 203 G HA3 0.041 4.000 3.960 -0.000 0.000 0.220 203 G C -0.056 174.833 174.900 -0.019 0.000 1.353 203 G CA -0.253 44.840 45.100 -0.013 0.000 0.872 203 G HN 1.257 nan 8.290 nan 0.000 0.557 204 L N 0.679 121.883 121.223 -0.032 0.000 2.375 204 L HA 0.651 4.990 4.340 -0.000 0.000 0.271 204 L C 1.341 178.173 176.870 -0.064 0.000 1.107 204 L CA -0.321 54.492 54.840 -0.045 0.000 0.806 204 L CB 1.279 43.304 42.059 -0.058 0.000 1.146 204 L HN 1.159 nan 8.230 nan 0.000 0.447 205 A N 1.768 124.552 122.820 -0.059 0.000 2.346 205 A HA 0.488 4.808 4.320 -0.000 0.000 0.252 205 A C 1.159 178.693 177.584 -0.084 0.000 1.089 205 A CA 0.379 52.380 52.037 -0.059 0.000 0.797 205 A CB 0.495 19.468 19.000 -0.044 0.000 1.047 205 A HN 0.936 nan 8.150 nan 0.000 0.494 206 A N 0.307 123.081 122.820 -0.078 0.000 1.972 206 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 206 A C 1.323 178.850 177.584 -0.095 0.000 1.169 206 A CA 1.906 53.886 52.037 -0.096 0.000 0.635 206 A CB -0.448 18.507 19.000 -0.075 0.000 0.810 206 A HN 0.876 nan 8.150 nan 0.000 0.446 207 D N -0.194 120.166 120.400 -0.068 0.000 2.358 207 D HA 0.357 4.996 4.640 -0.000 0.000 0.224 207 D C 0.449 176.721 176.300 -0.048 0.000 1.123 207 D CA 0.357 54.326 54.000 -0.052 0.000 0.833 207 D CB -0.563 40.219 40.800 -0.031 0.000 0.946 207 D HN 0.312 nan 8.370 nan 0.000 0.505 208 A N 0.755 123.536 122.820 -0.065 0.000 2.488 208 A HA 0.159 4.479 4.320 -0.000 0.000 0.249 208 A C 0.096 177.690 177.584 0.017 0.000 1.083 208 A CA -0.298 51.714 52.037 -0.042 0.000 0.768 208 A CB 0.210 19.183 19.000 -0.044 0.000 1.017 208 A HN 0.109 nan 8.150 nan 0.000 0.496 209 D N 3.980 124.408 120.400 0.048 0.000 2.483 209 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 209 D C 1.036 177.467 176.300 0.218 0.000 1.173 209 D CA -0.564 53.516 54.000 0.132 0.000 0.964 209 D CB -0.004 40.842 40.800 0.077 0.000 1.046 209 D HN 0.606 nan 8.370 nan 0.000 0.517 210 W N 3.826 125.108 121.300 -0.030 0.000 2.937 210 W HA 0.085 4.745 4.660 -0.000 0.000 0.245 210 W C 0.561 177.094 176.519 0.023 0.000 1.306 210 W CA -0.262 57.078 57.345 -0.008 0.000 1.470 210 W CB -0.781 28.685 29.460 0.010 0.000 1.132 210 W HN 0.284 nan 8.180 nan 0.000 0.675 211 R N 0.661 121.132 120.500 -0.048 0.000 2.297 211 R HA 0.074 4.414 4.340 -0.000 0.000 0.197 211 R C 0.420 176.688 176.300 -0.053 0.000 0.943 211 R CA 0.385 56.377 56.100 -0.180 0.000 1.038 211 R CB -0.080 30.104 30.300 -0.194 0.000 0.957 211 R HN 0.037 nan 8.270 nan 0.000 0.484 212 N N 0.411 119.118 118.700 0.011 0.000 2.588 212 N HA 0.103 4.843 4.740 -0.000 0.000 0.298 212 N C -0.985 174.553 175.510 0.047 0.000 1.718 212 N CA -0.014 53.055 53.050 0.032 0.000 0.888 212 N CB 1.718 40.235 38.487 0.049 0.000 1.389 212 N HN -0.142 nan 8.380 nan 0.000 0.491 213 V N 1.163 121.099 119.914 0.036 0.000 2.811 213 V HA 0.218 4.338 4.120 -0.000 0.000 0.302 213 V C 0.569 176.708 176.094 0.074 0.000 1.063 213 V CA -0.181 62.139 62.300 0.034 0.000 1.088 213 V CB 1.723 33.565 31.823 0.031 0.000 0.982 213 V HN -0.062 nan 8.190 nan 0.000 0.485 214 V N 5.454 125.443 119.914 0.125 0.000 2.409 214 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 214 V C -0.424 175.747 176.094 0.129 0.000 1.020 214 V CA -0.580 61.807 62.300 0.145 0.000 0.848 214 V CB 1.511 33.473 31.823 0.231 0.000 0.990 214 V HN 0.647 nan 8.190 nan 0.000 0.430 215 L N 4.949 126.209 121.223 0.062 0.000 2.287 215 L HA 0.683 5.023 4.340 -0.000 0.000 0.287 215 L C 0.166 177.074 176.870 0.062 0.000 1.022 215 L CA 0.584 55.454 54.840 0.051 0.000 0.814 215 L CB 1.709 43.744 42.059 -0.039 0.000 1.217 215 L HN 0.693 nan 8.230 nan 0.000 0.420 216 T N 4.354 118.969 114.554 0.102 0.000 2.743 216 T HA 0.395 4.744 4.350 -0.000 0.000 0.292 216 T C -1.210 173.581 174.700 0.151 0.000 0.972 216 T CA -0.030 62.128 62.100 0.097 0.000 0.967 216 T CB 0.110 69.025 68.868 0.078 0.000 0.926 216 T HN 0.649 nan 8.240 nan 0.000 0.459 217 H N 2.798 121.877 119.070 0.014 0.000 2.782 217 H HA 0.322 4.878 4.556 -0.000 0.000 0.347 217 H C 0.192 175.509 175.328 -0.018 0.000 1.038 217 H CA -0.638 55.416 56.048 0.010 0.000 1.255 217 H CB 0.426 30.196 29.762 0.012 0.000 1.623 217 H HN 0.752 nan 8.280 nan 0.000 0.525 218 N N 3.922 122.289 118.700 -0.555 0.000 2.698 218 N HA -0.264 4.476 4.740 -0.000 0.000 0.258 218 N C 0.571 175.966 175.510 -0.191 0.000 0.978 218 N CA 0.727 53.528 53.050 -0.415 0.000 0.777 218 N CB -0.730 37.400 38.487 -0.596 0.000 0.907 218 N HN 1.118 nan 8.380 nan 0.000 0.543 219 G N -0.340 108.399 108.800 -0.101 0.000 2.143 219 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.249 219 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.249 219 G C -0.103 174.776 174.900 -0.035 0.000 0.981 219 G CA 0.754 45.821 45.100 -0.054 0.000 0.665 219 G HN 0.610 nan 8.290 nan 0.000 0.528 220 K N 0.399 120.784 120.400 -0.025 0.000 2.443 220 K HA 0.483 4.803 4.320 -0.000 0.000 0.252 220 K C -1.472 175.139 176.600 0.019 0.000 0.933 220 K CA -0.917 55.369 56.287 -0.001 0.000 0.792 220 K CB 1.235 33.737 32.500 0.002 0.000 1.185 220 K HN -0.027 nan 8.250 nan 0.000 0.425 221 D N 2.116 122.525 120.400 0.015 0.000 2.210 221 D HA 0.269 4.909 4.640 -0.000 0.000 0.249 221 D C -0.849 175.456 176.300 0.008 0.000 1.078 221 D CA 0.199 54.211 54.000 0.020 0.000 0.875 221 D CB 1.931 42.744 40.800 0.022 0.000 1.175 221 D HN 0.394 nan 8.370 nan 0.000 0.440 222 T N 1.703 116.251 114.554 -0.009 0.000 2.848 222 T HA 0.293 4.643 4.350 -0.000 0.000 0.285 222 T C 0.004 174.692 174.700 -0.020 0.000 0.995 222 T CA -0.748 61.326 62.100 -0.043 0.000 0.970 222 T CB 1.850 70.622 68.868 -0.160 0.000 0.976 222 T HN 0.117 nan 8.240 nan 0.000 0.441 223 K N 3.075 123.479 120.400 0.007 0.000 2.249 223 K HA 0.598 4.918 4.320 -0.000 0.000 0.280 223 K C -1.015 175.608 176.600 0.038 0.000 1.033 223 K CA -0.332 55.971 56.287 0.027 0.000 0.946 223 K CB 0.409 32.927 32.500 0.030 0.000 1.005 223 K HN 0.513 nan 8.250 nan 0.000 0.469 224 I N 2.675 123.270 120.570 0.042 0.000 2.499 224 I HA 0.147 4.317 4.170 -0.000 0.000 0.288 224 I C -0.838 175.288 176.117 0.015 0.000 1.048 224 I CA -0.744 60.590 61.300 0.056 0.000 1.062 224 I CB 2.171 40.218 38.000 0.077 0.000 1.238 224 I HN 0.551 nan 8.210 nan 0.000 0.426 225 S N 6.368 122.058 115.700 -0.017 0.000 2.420 225 S HA 0.447 4.917 4.470 -0.000 0.000 0.313 225 S C 0.795 175.316 174.600 -0.132 0.000 1.079 225 S CA -0.606 57.541 58.200 -0.087 0.000 1.104 225 S CB 0.621 63.769 63.200 -0.087 0.000 0.969 225 S HN 0.623 nan 8.310 nan 0.000 0.471 226 L N 4.656 125.799 121.223 -0.135 0.000 2.395 226 L HA 0.039 4.379 4.340 -0.000 0.000 0.218 226 L C 1.978 178.644 176.870 -0.340 0.000 1.130 226 L CA 0.632 55.423 54.840 -0.081 0.000 0.826 226 L CB -0.516 41.641 42.059 0.163 0.000 0.941 226 L HN 0.820 nan 8.230 nan 0.000 0.451 227 Y N 1.310 120.966 120.300 -1.074 0.000 2.114 227 Y HA -0.308 4.241 4.550 -0.000 0.000 0.284 227 Y C 2.505 178.083 175.900 -0.537 0.000 1.143 227 Y CA 1.510 58.786 58.100 -1.372 0.000 1.135 227 Y CB -0.381 37.226 38.460 -1.422 0.000 0.980 227 Y HN 0.074 nan 8.280 nan 0.000 0.499 228 A N 1.340 123.835 122.820 -0.542 0.000 1.902 228 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 228 A C 1.668 179.053 177.584 -0.332 0.000 1.181 228 A CA 1.019 52.781 52.037 -0.458 0.000 0.623 228 A CB -1.212 17.669 19.000 -0.199 0.000 0.818 228 A HN 0.517 nan 8.150 nan 0.000 0.443 232 K N -0.304 119.894 120.400 -0.336 0.000 2.373 232 K HA 0.339 4.658 4.320 -0.000 0.000 0.200 232 K C 0.735 177.226 176.600 -0.181 0.000 1.054 232 K CA 0.840 56.955 56.287 -0.287 0.000 1.065 232 K CB 1.257 33.512 32.500 -0.408 0.000 0.886 232 K HN 0.325 nan 8.250 nan 0.000 0.546 233 G N 2.905 111.611 108.800 -0.157 0.000 2.221 233 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 233 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 233 G C -0.465 174.368 174.900 -0.111 0.000 1.041 233 G CA 0.457 45.490 45.100 -0.111 0.000 0.807 233 G HN 0.304 nan 8.290 nan 0.000 0.502 234 D N 0.251 120.570 120.400 -0.135 0.000 2.453 234 D HA 0.351 4.991 4.640 -0.000 0.000 0.223 234 D C 1.788 178.021 176.300 -0.111 0.000 1.183 234 D CA -0.580 53.350 54.000 -0.117 0.000 0.933 234 D CB -0.068 40.657 40.800 -0.126 0.000 1.038 234 D HN 0.236 nan 8.370 nan 0.000 0.513 235 L N 2.380 123.542 121.223 -0.102 0.000 2.465 235 L HA -0.063 4.277 4.340 -0.000 0.000 0.224 235 L C 2.135 178.916 176.870 -0.148 0.000 1.145 235 L CA 0.409 55.181 54.840 -0.113 0.000 0.834 235 L CB -0.273 41.728 42.059 -0.096 0.000 0.944 235 L HN 0.336 nan 8.230 nan 0.000 0.451 236 T N -0.557 113.916 114.554 -0.134 0.000 2.849 236 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 236 T C 1.821 176.389 174.700 -0.219 0.000 1.066 236 T CA 1.136 63.143 62.100 -0.155 0.000 1.130 236 T CB -0.071 68.742 68.868 -0.091 0.000 0.864 236 T HN 0.327 nan 8.240 nan 0.000 0.481 237 Q N 0.753 120.458 119.800 -0.157 0.000 2.451 237 Q HA 0.171 4.511 4.340 -0.000 0.000 0.206 237 Q C 0.744 176.660 176.000 -0.139 0.000 0.947 237 Q CA 0.177 55.928 55.803 -0.087 0.000 0.937 237 Q CB -0.265 28.446 28.738 -0.045 0.000 1.025 237 Q HN 0.366 nan 8.270 nan 0.000 0.511 238 N N 0.784 119.325 118.700 -0.265 0.000 2.498 238 N HA 0.145 4.884 4.740 -0.000 0.000 0.287 238 N C -1.285 173.954 175.510 -0.452 0.000 1.097 238 N CA -0.009 52.914 53.050 -0.211 0.000 0.973 238 N CB 0.543 38.946 38.487 -0.140 0.000 1.153 238 N HN -0.015 nan 8.380 nan 0.000 0.472 239 H N 0.247 119.288 119.070 -0.048 0.000 2.961 239 H HA 0.416 4.972 4.556 -0.000 0.000 0.371 239 H C -0.920 174.351 175.328 -0.095 0.000 1.190 239 H CA -0.827 55.190 56.048 -0.052 0.000 1.138 239 H CB 1.256 30.999 29.762 -0.032 0.000 1.816 239 H HN 0.350 nan 8.280 nan 0.000 0.551 240 L N 2.164 123.386 121.223 -0.001 0.000 2.380 240 L HA 0.303 4.643 4.340 -0.000 0.000 0.273 240 L C -1.089 175.612 176.870 -0.281 0.000 1.138 240 L CA 0.071 54.800 54.840 -0.185 0.000 0.832 240 L CB 0.127 42.041 42.059 -0.242 0.000 1.124 240 L HN 0.475 nan 8.230 nan 0.000 0.454 241 L N 5.604 126.623 121.223 -0.339 0.000 2.322 241 L HA 0.459 4.799 4.340 -0.000 0.000 0.279 241 L C -0.967 175.656 176.870 -0.412 0.000 1.036 241 L CA -0.587 54.108 54.840 -0.241 0.000 0.807 241 L CB 1.133 43.126 42.059 -0.111 0.000 1.226 241 L HN 0.560 nan 8.230 nan 0.000 0.433 242 Y N -0.596 119.689 120.300 -0.023 0.000 2.633 242 Y HA 0.299 4.849 4.550 -0.000 0.000 0.339 242 Y C 0.365 176.270 175.900 0.008 0.000 1.045 242 Y CA -1.113 56.985 58.100 -0.003 0.000 1.098 242 Y CB 1.006 39.443 38.460 -0.037 0.000 1.296 242 Y HN 0.516 nan 8.280 nan 0.000 0.494 243 H N 0.140 119.372 119.070 0.270 0.000 3.140 243 H HA 0.182 4.738 4.556 -0.000 0.000 0.316 243 H C 0.952 176.374 175.328 0.158 0.000 0.986 243 H CA 1.020 57.159 56.048 0.151 0.000 1.397 243 H CB 0.203 30.038 29.762 0.122 0.000 1.377 243 H HN 0.942 nan 8.280 nan 0.000 0.585 244 G N 3.087 112.048 108.800 0.268 0.000 2.199 244 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.254 244 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.254 244 G C -0.191 174.880 174.900 0.286 0.000 0.982 244 G CA 0.253 45.540 45.100 0.311 0.000 0.632 244 G HN 0.748 nan 8.290 nan 0.000 0.529 245 D N 0.414 120.948 120.400 0.224 0.000 2.399 245 D HA 0.487 5.127 4.640 -0.000 0.000 0.241 245 D C 0.874 177.329 176.300 0.259 0.000 1.133 245 D CA 0.359 54.500 54.000 0.235 0.000 0.890 245 D CB 0.736 41.665 40.800 0.216 0.000 1.201 245 D HN 0.371 nan 8.370 nan 0.000 0.432 246 I N 2.094 122.809 120.570 0.242 0.000 2.389 246 I HA 0.188 4.358 4.170 -0.000 0.000 0.288 246 I C -0.662 175.577 176.117 0.202 0.000 0.999 246 I CA -0.980 60.475 61.300 0.257 0.000 1.129 246 I CB 1.500 39.624 38.000 0.207 0.000 1.288 246 I HN 0.016 nan 8.210 nan 0.000 0.444 247 L N 7.918 129.259 121.223 0.197 0.000 2.276 247 L HA 0.488 4.828 4.340 -0.000 0.000 0.286 247 L C -1.224 175.774 176.870 0.212 0.000 1.024 247 L CA -0.155 54.782 54.840 0.163 0.000 0.826 247 L CB 0.818 42.938 42.059 0.101 0.000 1.211 247 L HN 0.398 nan 8.230 nan 0.000 0.422 248 F N 6.346 126.336 119.950 0.066 0.000 2.444 248 F HA 0.655 5.182 4.527 -0.000 0.000 0.342 248 F C -0.873 174.963 175.800 0.060 0.000 1.121 248 F CA -0.895 57.142 58.000 0.061 0.000 0.997 248 F CB 1.053 40.085 39.000 0.052 0.000 1.130 248 F HN 0.301 nan 8.300 nan 0.000 0.454 249 I N 9.045 129.120 120.570 -0.826 0.000 2.330 249 I HA 0.358 4.528 4.170 -0.000 0.000 0.286 249 I C -2.163 173.368 176.117 -0.977 0.000 1.025 249 I CA -2.434 58.490 61.300 -0.626 0.000 1.197 249 I CB 0.895 38.738 38.000 -0.262 0.000 1.358 249 I HN 0.387 nan 8.210 nan 0.000 0.467 250 P HA 0.209 nan 4.420 nan 0.000 0.274 250 P C -0.298 176.920 177.300 -0.136 0.000 1.246 250 P CA -0.418 62.463 63.100 -0.366 0.000 0.795 250 P CB 0.967 32.679 31.700 0.020 0.000 1.006 251 S N 0.368 116.058 115.700 -0.018 0.000 2.681 251 S HA 0.166 4.636 4.470 -0.000 0.000 0.270 251 S C 1.063 175.677 174.600 0.023 0.000 1.209 251 S CA -0.585 57.616 58.200 0.002 0.000 0.988 251 S CB -0.064 63.151 63.200 0.025 0.000 1.006 251 S HN 0.556 nan 8.310 nan 0.000 0.558 252 N N -0.169 118.537 118.700 0.011 0.000 2.362 252 N HA 0.006 4.746 4.740 -0.000 0.000 0.204 252 N C 0.025 175.534 175.510 -0.002 0.000 1.166 252 N CA 0.122 53.176 53.050 0.006 0.000 0.831 252 N CB -0.524 37.957 38.487 -0.011 0.000 1.008 252 N HN 0.543 nan 8.380 nan 0.000 0.472 253 D N 1.421 121.834 120.400 0.022 0.000 2.190 253 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 253 D C 0.852 177.168 176.300 0.026 0.000 0.992 253 D CA 1.445 55.463 54.000 0.030 0.000 0.854 253 D CB -0.128 40.710 40.800 0.063 0.000 0.936 253 D HN 0.621 nan 8.370 nan 0.000 0.462 254 D N -0.489 119.943 120.400 0.053 0.000 2.339 254 D HA -0.057 4.583 4.640 -0.000 0.000 0.217 254 D C 0.705 176.976 176.300 -0.049 0.000 1.050 254 D CA -0.053 53.998 54.000 0.084 0.000 0.856 254 D CB -0.632 40.289 40.800 0.201 0.000 0.922 254 D HN 0.199 nan 8.370 nan 0.000 0.518 255 L N 0.719 121.886 121.223 -0.094 0.000 2.727 255 L HA 0.172 4.512 4.340 -0.000 0.000 0.237 255 L C 0.404 177.095 176.870 -0.299 0.000 1.370 255 L CA -0.190 54.561 54.840 -0.150 0.000 1.248 255 L CB -0.300 41.713 42.059 -0.076 0.000 1.556 255 L HN -0.204 nan 8.230 nan 0.000 0.420 256 K N 1.159 121.219 120.400 -0.566 0.000 2.218 256 K HA 0.506 4.826 4.320 -0.000 0.000 0.276 256 K C -0.397 175.689 176.600 -0.857 0.000 1.022 256 K CA -0.328 55.500 56.287 -0.766 0.000 0.946 256 K CB 2.654 34.537 32.500 -1.028 0.000 1.000 256 K HN -0.027 nan 8.250 nan 0.000 0.468 257 V N 3.969 123.407 119.914 -0.794 0.000 2.686 257 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 257 V C -1.148 174.554 176.094 -0.653 0.000 1.065 257 V CA -0.928 60.984 62.300 -0.647 0.000 0.894 257 V CB 1.379 33.043 31.823 -0.265 0.000 1.004 257 V HN 0.491 nan 8.190 nan 0.000 0.424 258 F N 3.569 123.534 119.950 0.024 0.000 2.426 258 F HA 0.756 5.283 4.527 -0.000 0.000 0.348 258 F C 0.206 176.050 175.800 0.074 0.000 1.124 258 F CA -0.775 57.255 58.000 0.049 0.000 1.008 258 F CB 1.492 40.533 39.000 0.069 0.000 1.139 258 F HN 0.183 nan 8.300 nan 0.000 0.452 262 E N 1.000 121.099 120.200 -0.169 0.000 2.261 262 E HA 0.445 4.795 4.350 -0.000 0.000 0.308 262 E C 0.511 177.071 176.600 -0.066 0.000 1.400 262 E CA -0.275 56.076 56.400 -0.081 0.000 1.542 262 E CB -0.058 29.597 29.700 -0.074 0.000 1.369 262 E HN 0.759 nan 8.360 nan 0.000 0.493 263 V N -1.913 117.976 119.914 -0.042 0.000 3.177 263 V HA 0.728 4.848 4.120 -0.000 0.000 0.319 263 V C 1.494 177.584 176.094 -0.007 0.000 1.125 263 V CA -0.247 62.038 62.300 -0.024 0.000 1.029 263 V CB 1.298 33.112 31.823 -0.015 0.000 1.119 263 V HN 0.202 nan 8.190 nan 0.000 0.452 264 G N -0.121 108.677 108.800 -0.003 0.000 2.422 264 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.218 264 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.218 264 G C 0.640 175.546 174.900 0.009 0.000 1.146 264 G CA 1.113 46.214 45.100 0.002 0.000 0.769 264 G HN 0.833 nan 8.290 nan 0.000 0.547 265 K N 0.391 120.799 120.400 0.013 0.000 2.695 265 K HA 0.224 4.544 4.320 -0.000 0.000 0.255 265 K C -0.701 175.918 176.600 0.032 0.000 1.016 265 K CA -0.405 55.895 56.287 0.021 0.000 0.928 265 K CB 0.962 33.473 32.500 0.018 0.000 1.235 265 K HN 0.174 nan 8.250 nan 0.000 0.467 266 Q N 1.804 121.628 119.800 0.041 0.000 2.330 266 Q HA 0.152 4.492 4.340 -0.000 0.000 0.279 266 Q C -0.556 175.485 176.000 0.068 0.000 1.024 266 Q CA 0.406 56.246 55.803 0.061 0.000 0.900 266 Q CB 0.999 29.779 28.738 0.071 0.000 1.221 266 Q HN 0.691 nan 8.270 nan 0.000 0.396 267 S N 0.613 116.366 115.700 0.088 0.000 2.588 267 S HA 0.443 4.912 4.470 -0.000 0.000 0.269 267 S C -0.891 173.787 174.600 0.130 0.000 1.157 267 S CA -1.098 57.156 58.200 0.089 0.000 0.824 267 S CB 1.699 64.931 63.200 0.053 0.000 1.126 267 S HN 0.410 nan 8.310 nan 0.000 0.464 268 T N 1.955 116.583 114.554 0.125 0.000 2.767 268 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 268 T C -0.440 174.265 174.700 0.007 0.000 0.973 268 T CA -0.446 61.732 62.100 0.130 0.000 0.996 268 T CB 0.105 69.088 68.868 0.193 0.000 0.927 268 T HN 0.471 nan 8.240 nan 0.000 0.456 269 L N 2.701 123.871 121.223 -0.088 0.000 2.319 269 L HA 0.663 5.003 4.340 -0.000 0.000 0.267 269 L C 0.284 177.063 176.870 -0.152 0.000 1.011 269 L CA -1.157 53.626 54.840 -0.096 0.000 0.818 269 L CB 1.770 43.778 42.059 -0.084 0.000 1.316 269 L HN 0.406 nan 8.230 nan 0.000 0.432 273 R N -0.354 120.125 120.500 -0.036 0.000 2.237 273 R HA 0.079 4.419 4.340 -0.000 0.000 0.219 273 R C 1.547 177.966 176.300 0.197 0.000 1.080 273 R CA 1.396 57.514 56.100 0.030 0.000 0.995 273 R CB -0.289 29.817 30.300 -0.323 0.000 0.875 273 R HN 0.525 nan 8.270 nan 0.000 0.462 274 S N -0.588 115.151 115.700 0.065 0.000 2.558 274 S HA 0.192 4.662 4.470 -0.000 0.000 0.217 274 S C 1.004 175.584 174.600 -0.033 0.000 0.975 274 S CA 0.041 58.261 58.200 0.033 0.000 0.912 274 S CB 0.296 63.504 63.200 0.013 0.000 0.776 274 S HN 0.492 nan 8.310 nan 0.000 0.526 278 L N 1.921 123.229 121.223 0.142 0.000 2.012 278 L HA 0.170 4.510 4.340 -0.000 0.000 0.210 278 L C 2.869 179.762 176.870 0.037 0.000 1.073 278 L CA 3.058 57.955 54.840 0.094 0.000 0.748 278 L CB -1.470 40.621 42.059 0.053 0.000 0.891 278 L HN 1.009 nan 8.230 nan 0.000 0.431 279 A N -0.700 122.138 122.820 0.031 0.000 1.917 279 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 279 A C 2.348 179.937 177.584 0.008 0.000 1.182 279 A CA 2.006 54.049 52.037 0.011 0.000 0.633 279 A CB -0.847 18.160 19.000 0.011 0.000 0.819 279 A HN 0.694 nan 8.150 nan 0.000 0.448 280 E N -0.205 120.002 120.200 0.010 0.000 2.077 280 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 280 E C 2.132 178.733 176.600 0.001 0.000 0.989 280 E CA 1.075 57.476 56.400 0.002 0.000 0.800 280 E CB -0.308 29.390 29.700 -0.003 0.000 0.746 280 E HN 0.525 nan 8.360 nan 0.000 0.452 281 A N 1.213 124.037 122.820 0.007 0.000 1.883 281 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 281 A C 2.225 179.813 177.584 0.008 0.000 1.186 281 A CA 1.543 53.584 52.037 0.007 0.000 0.624 281 A CB -0.803 18.209 19.000 0.020 0.000 0.822 281 A HN 0.331 nan 8.150 nan 0.000 0.444 282 L N -0.760 120.467 121.223 0.006 0.000 1.994 282 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 282 L C 2.901 179.769 176.870 -0.003 0.000 1.071 282 L CA 1.262 56.101 54.840 -0.001 0.000 0.745 282 L CB -1.066 40.987 42.059 -0.010 0.000 0.892 282 L HN 0.484 nan 8.230 nan 0.000 0.431 283 G N -0.011 108.787 108.800 -0.003 0.000 2.469 283 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 283 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 283 G C 1.339 176.237 174.900 -0.003 0.000 1.150 283 G CA 1.016 46.114 45.100 -0.004 0.000 0.763 283 G HN 0.345 nan 8.290 nan 0.000 0.561 284 N N 0.988 119.686 118.700 -0.003 0.000 2.381 284 N HA 0.041 4.781 4.740 -0.000 0.000 0.182 284 N C 1.852 177.363 175.510 0.001 0.000 1.025 284 N CA 0.919 53.967 53.050 -0.004 0.000 0.888 284 N CB -0.204 38.278 38.487 -0.009 0.000 0.965 284 N HN 0.325 nan 8.380 nan 0.000 0.438 285 A N 0.382 123.205 122.820 0.005 0.000 2.370 285 A HA 0.148 4.468 4.320 -0.000 0.000 0.238 285 A C 0.106 177.694 177.584 0.006 0.000 1.289 285 A CA -0.165 51.878 52.037 0.010 0.000 0.885 285 A CB -0.392 18.618 19.000 0.017 0.000 0.961 285 A HN 0.266 nan 8.150 nan 0.000 0.499 286 E N -1.819 118.382 120.200 0.002 0.000 2.868 286 E HA -0.176 4.174 4.350 -0.000 0.000 0.278 286 E C 0.638 177.235 176.600 -0.004 0.000 1.009 286 E CA 0.457 56.857 56.400 -0.000 0.000 0.856 286 E CB -2.267 27.435 29.700 0.002 0.000 1.428 286 E HN 1.884 nan 8.360 nan 0.000 0.423 287 G N -0.235 108.562 108.800 -0.006 0.000 2.781 287 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.683 287 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.683 287 G C -0.070 174.821 174.900 -0.016 0.000 1.390 287 G CA -0.417 44.677 45.100 -0.011 0.000 0.850 287 G HN 0.222 nan 8.290 nan 0.000 0.557 288 I N 0.730 121.286 120.570 -0.024 0.000 2.710 288 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 288 I C 1.507 177.608 176.117 -0.025 0.000 1.181 288 I CA 0.674 61.954 61.300 -0.033 0.000 1.430 288 I CB 1.139 39.116 38.000 -0.038 0.000 1.367 288 I HN 0.634 nan 8.210 nan 0.000 0.577 289 S N 5.737 121.421 115.700 -0.027 0.000 2.466 289 S HA 0.016 4.486 4.470 -0.000 0.000 0.286 289 S C 1.063 175.654 174.600 -0.015 0.000 1.221 289 S CA -0.580 57.610 58.200 -0.017 0.000 1.091 289 S CB 0.517 63.708 63.200 -0.014 0.000 0.956 289 S HN 0.520 nan 8.310 nan 0.000 0.501 290 Q N 2.975 122.768 119.800 -0.011 0.000 2.167 290 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 290 Q C 0.479 176.477 176.000 -0.005 0.000 0.970 290 Q CA 1.205 57.002 55.803 -0.009 0.000 0.855 290 Q CB -0.206 28.527 28.738 -0.008 0.000 0.911 290 Q HN 0.754 nan 8.270 nan 0.000 0.438 294 D N 1.266 121.662 120.400 -0.006 0.000 2.428 294 D HA 0.627 5.267 4.640 -0.000 0.000 0.221 294 D C 1.025 177.311 176.300 -0.022 0.000 1.123 294 D CA -0.110 53.892 54.000 0.003 0.000 0.869 294 D CB 1.219 42.042 40.800 0.038 0.000 1.032 294 D HN 0.790 nan 8.370 nan 0.000 0.506 295 A N 2.788 125.588 122.820 -0.033 0.000 2.206 295 A HA -0.059 4.261 4.320 -0.000 0.000 0.211 295 A C 1.874 179.412 177.584 -0.077 0.000 1.158 295 A CA 1.193 53.197 52.037 -0.056 0.000 0.761 295 A CB -0.489 18.484 19.000 -0.045 0.000 0.801 295 A HN 0.602 nan 8.150 nan 0.000 0.473 296 T N -3.536 110.980 114.554 -0.062 0.000 3.085 296 T HA 0.184 4.534 4.350 -0.000 0.000 0.263 296 T C 1.011 175.613 174.700 -0.163 0.000 1.127 296 T CA 0.919 62.969 62.100 -0.083 0.000 1.103 296 T CB -0.073 68.772 68.868 -0.038 0.000 0.921 296 T HN 0.429 nan 8.240 nan 0.000 0.510 297 G N 1.357 110.063 108.800 -0.158 0.000 4.662 297 G HA2 0.590 4.550 3.960 -0.000 0.000 0.328 297 G HA3 0.590 4.550 3.960 -0.000 0.000 0.328 297 G C -0.451 174.224 174.900 -0.375 0.000 1.451 297 G CA -0.698 44.248 45.100 -0.257 0.000 1.154 297 G HN 0.547 nan 8.290 nan 0.000 0.547 298 I N 1.089 121.324 120.570 -0.558 0.000 2.355 298 I HA 0.491 4.661 4.170 -0.000 0.000 0.288 298 I C -0.838 175.007 176.117 -0.453 0.000 0.999 298 I CA -0.691 60.407 61.300 -0.337 0.000 1.163 298 I CB 1.402 39.282 38.000 -0.199 0.000 1.316 298 I HN 0.078 nan 8.210 nan 0.000 0.454 299 F N 5.072 125.057 119.950 0.057 0.000 2.546 299 F HA 0.611 5.138 4.527 -0.000 0.000 0.320 299 F C -0.137 175.719 175.800 0.094 0.000 1.076 299 F CA -0.981 57.078 58.000 0.097 0.000 0.928 299 F CB 1.998 41.109 39.000 0.186 0.000 1.189 299 F HN -0.038 nan 8.300 nan 0.000 0.465 300 V N 3.191 123.284 119.914 0.297 0.000 2.448 300 V HA 0.520 4.640 4.120 -0.000 0.000 0.295 300 V C -0.713 175.600 176.094 0.366 0.000 1.025 300 V CA -0.831 61.641 62.300 0.286 0.000 0.859 300 V CB 1.785 33.724 31.823 0.193 0.000 0.988 300 V HN 0.510 nan 8.190 nan 0.000 0.431 301 V N 5.733 125.826 119.914 0.299 0.000 2.398 301 V HA 0.602 4.722 4.120 -0.000 0.000 0.286 301 V C 0.003 176.248 176.094 0.252 0.000 1.026 301 V CA -0.616 61.820 62.300 0.226 0.000 0.868 301 V CB 1.576 33.483 31.823 0.139 0.000 0.982 301 V HN 0.885 nan 8.190 nan 0.000 0.443 302 R N 3.710 124.357 120.500 0.245 0.000 2.532 302 R HA 0.407 4.747 4.340 -0.000 0.000 0.297 302 R C -0.343 176.063 176.300 0.177 0.000 0.984 302 R CA -0.605 55.649 56.100 0.255 0.000 0.884 302 R CB 1.714 32.237 30.300 0.372 0.000 1.182 302 R HN 0.848 nan 8.270 nan 0.000 0.442 303 Q N 3.695 123.586 119.800 0.151 0.000 2.315 303 Q HA 0.025 4.365 4.340 -0.000 0.000 0.289 303 Q C -1.201 174.856 176.000 0.095 0.000 1.044 303 Q CA 0.001 55.865 55.803 0.102 0.000 0.920 303 Q CB 0.776 29.562 28.738 0.080 0.000 1.214 303 Q HN 0.459 nan 8.270 nan 0.000 0.392 304 L N 4.331 125.597 121.223 0.072 0.000 2.296 304 L HA 0.438 4.778 4.340 -0.000 0.000 0.286 304 L C -1.265 175.632 176.870 0.045 0.000 1.023 304 L CA -0.006 54.874 54.840 0.067 0.000 0.812 304 L CB 1.445 43.546 42.059 0.070 0.000 1.223 304 L HN 0.598 nan 8.230 nan 0.000 0.421 305 K N 3.465 123.889 120.400 0.041 0.000 2.164 305 K HA 0.690 5.010 4.320 -0.000 0.000 0.258 305 K C 0.657 177.271 176.600 0.024 0.000 0.951 305 K CA -0.162 56.140 56.287 0.026 0.000 0.844 305 K CB 1.501 34.015 32.500 0.022 0.000 1.099 305 K HN 0.797 nan 8.250 nan 0.000 0.435 306 G N 1.834 110.643 108.800 0.016 0.000 2.225 306 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 306 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 306 G C -0.351 174.561 174.900 0.020 0.000 1.024 306 G CA 0.547 45.656 45.100 0.015 0.000 0.784 306 G HN 0.750 nan 8.290 nan 0.000 0.507 307 D N -1.040 119.375 120.400 0.024 0.000 2.390 307 D HA 0.461 5.100 4.640 -0.000 0.000 0.249 307 D C 1.577 177.889 176.300 0.021 0.000 1.144 307 D CA -0.445 53.572 54.000 0.029 0.000 0.880 307 D CB 0.512 41.333 40.800 0.035 0.000 1.182 307 D HN -0.009 nan 8.370 nan 0.000 0.451 308 R N 1.650 122.163 120.500 0.022 0.000 2.317 308 R HA 0.074 4.414 4.340 -0.000 0.000 0.208 308 R C 0.900 177.209 176.300 0.016 0.000 0.914 308 R CA 0.409 56.519 56.100 0.017 0.000 1.060 308 R CB -0.478 29.831 30.300 0.016 0.000 1.015 308 R HN 0.557 nan 8.270 nan 0.000 0.498 309 T N -3.748 110.817 114.554 0.019 0.000 3.248 309 T HA 0.328 4.678 4.350 -0.000 0.000 0.271 309 T C 1.103 175.813 174.700 0.016 0.000 1.005 309 T CA 0.205 62.316 62.100 0.017 0.000 0.902 309 T CB 0.598 69.477 68.868 0.018 0.000 1.102 309 T HN 0.260 nan 8.240 nan 0.000 0.548 310 G N 1.715 110.524 108.800 0.015 0.000 2.179 310 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 310 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 310 G C 0.103 175.012 174.900 0.016 0.000 0.977 310 G CA -0.196 44.911 45.100 0.013 0.000 0.641 310 G HN 0.566 nan 8.290 nan 0.000 0.533 311 K N 0.573 120.985 120.400 0.021 0.000 2.270 311 K HA 0.478 4.798 4.320 -0.000 0.000 0.276 311 K C 1.648 178.263 176.600 0.024 0.000 1.023 311 K CA 0.119 56.421 56.287 0.025 0.000 0.955 311 K CB 1.135 33.655 32.500 0.034 0.000 0.975 311 K HN 0.622 nan 8.250 nan 0.000 0.471 312 I N -1.981 118.602 120.570 0.021 0.000 4.181 312 I HA 0.340 4.510 4.170 -0.000 0.000 0.331 312 I C 0.287 176.421 176.117 0.028 0.000 1.312 312 I CA -0.266 61.042 61.300 0.013 0.000 1.146 312 I CB 0.763 38.757 38.000 -0.010 0.000 1.074 312 I HN 0.310 nan 8.210 nan 0.000 0.402 313 A N 0.648 123.491 122.820 0.039 0.000 2.589 313 A HA 0.635 4.954 4.320 -0.000 0.000 0.296 313 A C -1.915 175.701 177.584 0.053 0.000 1.062 313 A CA -0.569 51.499 52.037 0.052 0.000 0.686 313 A CB 1.325 20.350 19.000 0.042 0.000 1.282 313 A HN 0.119 nan 8.150 nan 0.000 0.404 314 D N 1.005 121.441 120.400 0.060 0.000 2.192 314 D HA 0.628 5.268 4.640 -0.000 0.000 0.246 314 D C -0.708 175.527 176.300 -0.108 0.000 1.042 314 D CA 0.234 54.229 54.000 -0.007 0.000 0.847 314 D CB 1.669 42.441 40.800 -0.047 0.000 1.186 314 D HN 0.433 nan 8.370 nan 0.000 0.461 315 I N 2.383 122.863 120.570 -0.151 0.000 2.436 315 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 315 I C -0.978 175.081 176.117 -0.097 0.000 1.010 315 I CA -0.861 60.416 61.300 -0.038 0.000 1.098 315 I CB 1.168 39.185 38.000 0.030 0.000 1.266 315 I HN 0.159 nan 8.210 nan 0.000 0.434 316 Y N 4.663 125.116 120.300 0.254 0.000 2.328 316 Y HA 0.409 4.959 4.550 -0.000 0.000 0.337 316 Y C 0.103 176.041 175.900 0.064 0.000 0.966 316 Y CA -0.570 57.615 58.100 0.143 0.000 1.136 316 Y CB 1.410 39.831 38.460 -0.065 0.000 1.170 316 Y HN 0.462 nan 8.280 nan 0.000 0.470 317 Q N 4.022 123.901 119.800 0.133 0.000 2.348 317 Q HA 0.448 4.788 4.340 -0.000 0.000 0.265 317 Q C -1.794 174.096 176.000 -0.182 0.000 0.998 317 Q CA -1.106 54.598 55.803 -0.165 0.000 0.831 317 Q CB 1.217 29.858 28.738 -0.162 0.000 1.251 317 Q HN 0.749 nan 8.270 nan 0.000 0.456 318 L N 4.829 125.891 121.223 -0.269 0.000 2.265 318 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 318 L C -0.754 175.991 176.870 -0.207 0.000 1.058 318 L CA -0.079 54.643 54.840 -0.195 0.000 0.809 318 L CB 1.021 42.971 42.059 -0.181 0.000 1.179 318 L HN 0.593 nan 8.230 nan 0.000 0.429 319 N N 4.466 123.086 118.700 -0.135 0.000 2.439 319 N HA 0.317 5.057 4.740 -0.000 0.000 0.243 319 N C -0.171 175.290 175.510 -0.081 0.000 1.088 319 N CA 0.319 53.304 53.050 -0.109 0.000 0.940 319 N CB 1.177 39.622 38.487 -0.070 0.000 1.180 319 N HN 0.704 nan 8.380 nan 0.000 0.505 320 A N 3.683 126.451 122.820 -0.086 0.000 2.713 320 A HA 0.135 4.454 4.320 -0.000 0.000 0.296 320 A C 1.457 179.012 177.584 -0.048 0.000 1.255 320 A CA -0.335 51.665 52.037 -0.062 0.000 0.955 320 A CB -0.104 18.857 19.000 -0.065 0.000 1.149 320 A HN 0.755 nan 8.150 nan 0.000 0.538 321 Q N 0.298 120.072 119.800 -0.044 0.000 2.152 321 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 321 Q C 0.152 176.137 176.000 -0.025 0.000 0.985 321 Q CA 1.246 57.030 55.803 -0.032 0.000 0.863 321 Q CB 0.044 28.766 28.738 -0.026 0.000 0.904 321 Q HN 0.708 nan 8.270 nan 0.000 0.422 322 D N -1.155 119.230 120.400 -0.024 0.000 2.313 322 D HA 0.184 4.824 4.640 -0.000 0.000 0.239 322 D C 0.205 176.493 176.300 -0.021 0.000 1.142 322 D CA 0.022 54.011 54.000 -0.019 0.000 0.847 322 D CB 1.428 42.218 40.800 -0.016 0.000 1.082 322 D HN 0.121 nan 8.370 nan 0.000 0.480 323 A N 3.133 125.942 122.820 -0.018 0.000 2.070 323 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 323 A C 2.067 179.641 177.584 -0.016 0.000 1.159 323 A CA 1.641 53.667 52.037 -0.019 0.000 0.656 323 A CB -0.441 18.550 19.000 -0.016 0.000 0.800 323 A HN 0.629 nan 8.150 nan 0.000 0.453 324 S N 0.205 115.897 115.700 -0.013 0.000 2.423 324 S HA 0.262 4.732 4.470 -0.000 0.000 0.231 324 S C 1.291 175.885 174.600 -0.010 0.000 1.014 324 S CA 0.573 58.767 58.200 -0.009 0.000 0.965 324 S CB -0.848 62.348 63.200 -0.007 0.000 0.785 324 S HN 0.953 nan 8.310 nan 0.000 0.495 328 L N 1.156 122.387 121.223 0.013 0.000 2.131 328 L HA 0.065 4.405 4.340 -0.000 0.000 0.210 328 L C 2.450 179.350 176.870 0.051 0.000 1.092 328 L CA 2.040 56.899 54.840 0.031 0.000 0.759 328 L CB -0.877 41.195 42.059 0.022 0.000 0.903 328 L HN 0.535 nan 8.230 nan 0.000 0.435 329 G N -0.233 108.580 108.800 0.022 0.000 2.471 329 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 329 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 329 G C 1.663 176.600 174.900 0.062 0.000 1.125 329 G CA 1.154 46.273 45.100 0.032 0.000 0.775 329 G HN 0.463 nan 8.290 nan 0.000 0.548 330 T N -1.887 112.691 114.554 0.040 0.000 3.118 330 T HA 0.139 4.489 4.350 -0.000 0.000 0.260 330 T C 1.611 176.332 174.700 0.035 0.000 1.139 330 T CA 1.197 63.316 62.100 0.032 0.000 1.085 330 T CB 0.020 68.897 68.868 0.016 0.000 0.934 330 T HN 0.451 nan 8.240 nan 0.000 0.518 331 E N -0.577 119.656 120.200 0.055 0.000 2.562 331 E HA 0.284 4.634 4.350 -0.000 0.000 0.214 331 E C -0.496 176.129 176.600 0.043 0.000 0.979 331 E CA -0.505 55.916 56.400 0.034 0.000 1.002 331 E CB 0.411 30.128 29.700 0.029 0.000 1.048 331 E HN 0.547 nan 8.360 nan 0.000 0.488 332 F N 3.134 123.046 119.950 -0.063 0.000 2.404 332 F HA 0.174 4.701 4.527 -0.000 0.000 0.358 332 F C 0.037 175.783 175.800 -0.090 0.000 1.120 332 F CA -0.806 57.138 58.000 -0.094 0.000 1.144 332 F CB 0.647 39.585 39.000 -0.103 0.000 1.133 332 F HN -0.249 nan 8.300 nan 0.000 0.495 333 Q N 6.884 126.374 119.800 -0.518 0.000 2.288 333 Q HA 0.313 4.653 4.340 -0.000 0.000 0.258 333 Q C -0.425 175.358 176.000 -0.361 0.000 0.957 333 Q CA -0.282 55.318 55.803 -0.339 0.000 0.919 333 Q CB 1.816 30.369 28.738 -0.309 0.000 1.185 333 Q HN 0.734 nan 8.270 nan 0.000 0.408 334 L N 2.045 123.214 121.223 -0.089 0.000 2.418 334 L HA 0.249 4.589 4.340 -0.000 0.000 0.265 334 L C 0.651 177.487 176.870 -0.057 0.000 1.143 334 L CA -0.263 54.578 54.840 0.002 0.000 0.809 334 L CB 0.518 42.607 42.059 0.050 0.000 1.124 334 L HN 0.402 nan 8.230 nan 0.000 0.456 335 Q N 1.899 121.692 119.800 -0.011 0.000 2.297 335 Q HA 0.411 4.751 4.340 -0.000 0.000 0.268 335 Q C -2.386 173.622 176.000 0.014 0.000 1.045 335 Q CA -2.042 53.758 55.803 -0.004 0.000 0.861 335 Q CB 1.764 30.516 28.738 0.023 0.000 1.344 335 Q HN 0.328 nan 8.270 nan 0.000 0.452 336 P HA -0.098 nan 4.420 nan 0.000 0.264 336 P C -1.182 176.200 177.300 0.137 0.000 1.183 336 P CA 0.803 63.884 63.100 -0.032 0.000 0.763 336 P CB 0.099 31.859 31.700 0.100 0.000 0.807 337 Y N -0.929 119.346 120.300 -0.042 0.000 4.936 337 Y HA -0.234 4.315 4.550 -0.000 0.000 0.266 337 Y C 0.664 176.680 175.900 0.193 0.000 0.909 337 Y CA 0.489 58.658 58.100 0.116 0.000 1.828 337 Y CB -2.478 36.112 38.460 0.216 0.000 1.283 337 Y HN 0.360 nan 8.280 nan 0.000 0.511 338 D N 1.219 121.716 120.400 0.162 0.000 2.449 338 D HA 0.308 4.948 4.640 -0.000 0.000 0.236 338 D C 0.436 176.888 176.300 0.254 0.000 1.149 338 D CA 0.635 54.760 54.000 0.210 0.000 0.878 338 D CB 0.543 41.445 40.800 0.170 0.000 1.198 338 D HN 0.229 nan 8.370 nan 0.000 0.446 339 I N 1.458 122.211 120.570 0.305 0.000 2.404 339 I HA 0.179 4.348 4.170 -0.000 0.000 0.293 339 I C -0.292 175.986 176.117 0.268 0.000 0.992 339 I CA -0.861 60.633 61.300 0.323 0.000 1.149 339 I CB 1.805 39.980 38.000 0.292 0.000 1.315 339 I HN -0.071 nan 8.210 nan 0.000 0.446 340 V N 6.900 126.958 119.914 0.240 0.000 2.394 340 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 340 V C -0.963 175.293 176.094 0.270 0.000 1.031 340 V CA -0.603 61.824 62.300 0.212 0.000 0.881 340 V CB 1.218 33.118 31.823 0.128 0.000 0.982 340 V HN 0.510 nan 8.190 nan 0.000 0.451 341 Y N 4.642 125.052 120.300 0.183 0.000 2.391 341 Y HA 0.706 5.256 4.550 -0.000 0.000 0.341 341 Y C -0.787 175.254 175.900 0.234 0.000 0.965 341 Y CA -0.816 57.395 58.100 0.185 0.000 1.067 341 Y CB 2.062 40.614 38.460 0.153 0.000 1.199 341 Y HN 0.364 nan 8.280 nan 0.000 0.450 342 V N 5.814 125.309 119.914 -0.698 0.000 2.378 342 V HA 0.305 4.424 4.120 -0.000 0.000 0.288 342 V C -0.069 175.567 176.094 -0.762 0.000 1.016 342 V CA -0.692 61.316 62.300 -0.485 0.000 0.840 342 V CB 1.441 33.120 31.823 -0.240 0.000 0.994 342 V HN 0.916 nan 8.190 nan 0.000 0.431 343 T N 1.737 116.106 114.554 -0.308 0.000 2.900 343 T HA 0.242 4.592 4.350 -0.000 0.000 0.307 343 T C 0.299 174.981 174.700 -0.030 0.000 1.065 343 T CA -0.340 61.741 62.100 -0.031 0.000 1.105 343 T CB 0.601 69.633 68.868 0.273 0.000 0.979 343 T HN 0.580 nan 8.240 nan 0.000 0.544 344 T N 2.184 116.764 114.554 0.043 0.000 2.889 344 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 344 T C 0.664 175.400 174.700 0.060 0.000 0.995 344 T CA -0.439 61.686 62.100 0.042 0.000 1.092 344 T CB 0.780 69.688 68.868 0.066 0.000 0.954 344 T HN 0.984 nan 8.240 nan 0.000 0.506 345 A N 4.617 127.464 122.820 0.045 0.000 2.511 345 A HA 0.332 4.652 4.320 -0.000 0.000 0.242 345 A C -1.129 176.497 177.584 0.069 0.000 1.069 345 A CA -1.107 50.959 52.037 0.048 0.000 0.763 345 A CB -0.237 18.784 19.000 0.034 0.000 1.001 345 A HN 0.549 nan 8.150 nan 0.000 0.498 346 P HA -0.217 nan 4.420 nan 0.000 0.215 346 P C 1.394 178.766 177.300 0.120 0.000 1.163 346 P CA 1.315 64.466 63.100 0.085 0.000 0.894 346 P CB -0.011 31.720 31.700 0.051 0.000 0.791 347 L N -1.609 119.667 121.223 0.088 0.000 2.131 347 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 347 L C 2.338 179.320 176.870 0.187 0.000 1.092 347 L CA 1.072 55.986 54.840 0.123 0.000 0.759 347 L CB -0.852 41.238 42.059 0.051 0.000 0.903 347 L HN -0.103 nan 8.230 nan 0.000 0.435 348 V N -0.193 119.795 119.914 0.124 0.000 2.358 348 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 348 V C 2.608 178.771 176.094 0.114 0.000 1.047 348 V CA 1.623 63.986 62.300 0.104 0.000 1.035 348 V CB -0.561 31.302 31.823 0.066 0.000 0.658 348 V HN 0.423 nan 8.190 nan 0.000 0.452 349 R N -0.929 119.648 120.500 0.128 0.000 2.096 349 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 349 R C 2.239 178.622 176.300 0.139 0.000 1.127 349 R CA 1.811 57.980 56.100 0.115 0.000 0.968 349 R CB -0.461 29.910 30.300 0.119 0.000 0.861 349 R HN 0.734 nan 8.270 nan 0.000 0.440 350 W N 2.457 123.766 121.300 0.014 0.000 2.335 350 W HA -0.234 4.426 4.660 -0.000 0.000 0.311 350 W C 1.393 177.916 176.519 0.007 0.000 1.213 350 W CA 1.716 59.067 57.345 0.010 0.000 1.274 350 W CB -0.447 29.018 29.460 0.008 0.000 1.148 350 W HN 0.073 nan 8.180 nan 0.000 0.498 351 N N 0.586 119.355 118.700 0.114 0.000 2.381 351 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 351 N C 1.920 177.384 175.510 -0.077 0.000 1.025 351 N CA 1.295 54.339 53.050 -0.009 0.000 0.888 351 N CB -0.363 38.190 38.487 0.111 0.000 0.965 351 N HN 0.143 nan 8.380 nan 0.000 0.438 352 R N -0.604 119.870 120.500 -0.043 0.000 2.148 352 R HA -0.012 4.328 4.340 -0.000 0.000 0.227 352 R C 1.732 177.969 176.300 -0.106 0.000 1.103 352 R CA 0.877 56.946 56.100 -0.051 0.000 0.983 352 R CB -0.123 30.171 30.300 -0.011 0.000 0.874 352 R HN 0.136 nan 8.270 nan 0.000 0.451 353 V N 1.104 120.907 119.914 -0.185 0.000 2.273 353 V HA -0.198 3.922 4.120 -0.000 0.000 0.242 353 V C 2.263 178.187 176.094 -0.283 0.000 1.035 353 V CA 1.285 63.441 62.300 -0.241 0.000 1.013 353 V CB -0.325 31.298 31.823 -0.334 0.000 0.652 353 V HN 0.160 nan 8.190 nan 0.000 0.452 354 I N 1.612 121.924 120.570 -0.429 0.000 2.194 354 I HA -0.227 3.942 4.170 -0.000 0.000 0.246 354 I C 2.714 178.723 176.117 -0.180 0.000 1.093 354 I CA 2.384 63.469 61.300 -0.359 0.000 1.355 354 I CB -1.449 36.297 38.000 -0.423 0.000 1.046 354 I HN 0.551 nan 8.210 nan 0.000 0.413 355 S N 0.145 115.764 115.700 -0.135 0.000 2.474 355 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 355 S C 1.571 176.131 174.600 -0.067 0.000 0.997 355 S CA 0.621 58.775 58.200 -0.076 0.000 0.949 355 S CB -0.242 62.928 63.200 -0.049 0.000 0.766 355 S HN 0.446 nan 8.310 nan 0.000 0.517 356 Q N 0.391 120.141 119.800 -0.084 0.000 2.425 356 Q HA 0.361 4.701 4.340 -0.000 0.000 0.204 356 Q C 1.674 177.635 176.000 -0.065 0.000 0.933 356 Q CA 0.391 56.155 55.803 -0.065 0.000 0.939 356 Q CB -0.116 28.582 28.738 -0.067 0.000 1.044 356 Q HN 0.592 nan 8.270 nan 0.000 0.513 357 L N -0.605 120.570 121.223 -0.080 0.000 2.537 357 L HA 0.033 4.373 4.340 -0.000 0.000 0.224 357 L C 2.115 178.954 176.870 -0.051 0.000 1.065 357 L CA 0.241 55.039 54.840 -0.070 0.000 0.860 357 L CB -0.149 41.853 42.059 -0.096 0.000 1.086 357 L HN -0.011 nan 8.230 nan 0.000 0.482 358 V N -2.250 117.633 119.914 -0.051 0.000 2.407 358 V HA -0.057 4.063 4.120 -0.000 0.000 0.248 358 V C -0.369 175.709 176.094 -0.026 0.000 1.055 358 V CA 0.992 63.269 62.300 -0.037 0.000 1.049 358 V CB -2.168 29.634 31.823 -0.035 0.000 0.662 358 V HN 0.243 nan 8.190 nan 0.000 0.455 359 P HA -0.079 nan 4.420 nan 0.000 0.218 359 P C 1.867 179.165 177.300 -0.005 0.000 1.148 359 P CA 2.093 65.186 63.100 -0.012 0.000 0.822 359 P CB -0.298 31.395 31.700 -0.012 0.000 0.784 360 T N -0.409 114.139 114.554 -0.010 0.000 2.737 360 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 360 T C 1.685 176.389 174.700 0.007 0.000 1.038 360 T CA 0.923 63.021 62.100 -0.003 0.000 1.144 360 T CB -0.680 68.181 68.868 -0.011 0.000 0.866 360 T HN -0.070 nan 8.240 nan 0.000 0.434 361 I N 1.783 122.353 120.570 0.001 0.000 2.151 361 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 361 I C 2.755 178.893 176.117 0.034 0.000 1.080 361 I CA 1.412 62.719 61.300 0.011 0.000 1.339 361 I CB -1.635 36.360 38.000 -0.008 0.000 1.039 361 I HN 0.272 nan 8.210 nan 0.000 0.409 362 S N 0.732 116.439 115.700 0.012 0.000 2.383 362 S HA -0.090 4.379 4.470 -0.000 0.000 0.227 362 S C 2.180 176.828 174.600 0.079 0.000 1.026 362 S CA 1.441 59.654 58.200 0.022 0.000 0.981 362 S CB -0.643 62.552 63.200 -0.009 0.000 0.818 362 S HN 0.494 nan 8.310 nan 0.000 0.472 363 G N 0.807 109.638 108.800 0.051 0.000 2.402 363 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 363 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 363 G C 1.485 176.416 174.900 0.052 0.000 1.162 363 G CA 0.948 46.077 45.100 0.048 0.000 0.777 363 G HN 0.467 nan 8.290 nan 0.000 0.539 364 V N 0.762 120.706 119.914 0.051 0.000 2.343 364 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 364 V C 2.484 178.611 176.094 0.054 0.000 1.051 364 V CA 2.091 64.415 62.300 0.040 0.000 1.036 364 V CB -0.674 31.168 31.823 0.033 0.000 0.654 364 V HN 0.577 nan 8.190 nan 0.000 0.451 365 H N 0.210 119.273 119.070 -0.011 0.000 2.290 365 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 365 H C 0.950 176.268 175.328 -0.017 0.000 1.087 365 H CA 1.761 57.800 56.048 -0.015 0.000 1.291 365 H CB -0.044 29.712 29.762 -0.009 0.000 1.369 365 H HN 0.398 nan 8.280 nan 0.000 0.492 369 E N 1.475 121.509 120.200 -0.276 0.000 2.110 369 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 369 E C 1.832 178.210 176.600 -0.371 0.000 0.988 369 E CA 1.729 57.890 56.400 -0.399 0.000 0.804 369 E CB -0.129 29.349 29.700 -0.371 0.000 0.745 369 E HN 0.421 nan 8.360 nan 0.000 0.458 370 T N 0.927 115.423 114.554 -0.097 0.000 2.668 370 T HA -0.121 4.229 4.350 -0.000 0.000 0.262 370 T C 2.165 176.888 174.700 0.039 0.000 1.045 370 T CA 1.118 63.264 62.100 0.077 0.000 1.152 370 T CB -0.314 68.595 68.868 0.068 0.000 0.864 370 T HN -0.026 nan 8.240 nan 0.000 0.419 371 V N 1.518 121.420 119.914 -0.021 0.000 2.380 371 V HA -0.214 3.905 4.120 -0.000 0.000 0.251 371 V C 2.623 178.695 176.094 -0.036 0.000 1.063 371 V CA 1.803 64.092 62.300 -0.019 0.000 1.055 371 V CB -0.638 31.165 31.823 -0.032 0.000 0.657 371 V HN 0.354 nan 8.190 nan 0.000 0.455 372 R N -1.271 119.160 120.500 -0.115 0.000 2.081 372 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 372 R C 2.367 178.616 176.300 -0.086 0.000 1.131 372 R CA 1.815 57.826 56.100 -0.149 0.000 0.960 372 R CB -0.324 29.814 30.300 -0.270 0.000 0.856 372 R HN 0.511 nan 8.270 nan 0.000 0.436 373 Y N 0.607 120.892 120.300 -0.025 0.000 2.207 373 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 373 Y C 2.041 177.933 175.900 -0.014 0.000 1.156 373 Y CA 1.114 59.203 58.100 -0.018 0.000 1.182 373 Y CB -0.273 38.177 38.460 -0.017 0.000 0.979 373 Y HN 0.091 nan 8.280 nan 0.000 0.521 374 I N -0.736 119.918 120.570 0.141 0.000 2.394 374 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 374 I C 1.897 178.044 176.117 0.050 0.000 1.136 374 I CA 0.781 62.127 61.300 0.078 0.000 1.425 374 I CB -0.209 37.822 38.000 0.052 0.000 1.079 374 I HN 0.084 nan 8.210 nan 0.000 0.425 375 K N 1.130 121.552 120.400 0.036 0.000 2.118 375 K HA 0.262 4.582 4.320 -0.000 0.000 0.204 375 K C 0.811 177.434 176.600 0.038 0.000 1.049 375 K CA 0.744 57.045 56.287 0.023 0.000 1.016 375 K CB -0.248 32.255 32.500 0.004 0.000 1.204 375 K HN 0.092 nan 8.250 nan 0.000 0.456 376 R N 0.000 120.519 120.500 0.032 0.000 2.786 376 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 376 R CA 0.000 56.132 56.100 0.054 0.000 0.921 376 R CB 0.000 30.325 30.300 0.041 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535