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 3g25_1_C DATA FIRST_RESID 2 DATA SEQUENCE EKYILSIDQG TTSSRAILFN QKGEIAGVAQ REFKQYFPQS GWVEHDANEI DATA SEQUENCE WTSVLAVXTE VINENDVRAD QIAGIGITNQ RETTVVWDKH TGRPIYHAIV DATA SEQUENCE WQSRQTQSIC SELKQQGYEQ TFRDKTGLLL DPYFAGTKVK WILDNVEGAR DATA SEQUENCE EKAENGDLLF GTIDTWLVWK LSGKAAHITD YSNASRTLXF NIHDLEWDDE DATA SEQUENCE LLELLTVPKN XLPEVKASSE VYGKTIDYHF YGQEVPIAGV AGDQQAALFG DATA SEQUENCE QACFERGDVK NTYGTGGFXL XNTGDKAVKS ESGLLTTIAY GIDGKVNYAL DATA SEQUENCE EGSIFVSGSA IQWLRDGLRX INSAPQSESY ATRVDSTEGV YVVPAFVGLG DATA SEQUENCE TPYWDSEARG AIFGLTRGTE KEHFIRATLE SLCYQTRDVX EAXSKDSGID DATA SEQUENCE VQSLRVDGGA VKNNFIXQFQ ADIVNTSVER PEIQETTALG AAFLAGLAVG DATA SEQUENCE FWESKDDIAK NWKLEEKFDP KXDEGEREKL YRGWKKAVEA TQVFKTE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.558 176.600 -0.070 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 2 E CB 0.000 29.670 29.700 -0.051 0.000 0.812 3 K N 2.366 122.695 120.400 -0.118 0.000 2.258 3 K HA 0.666 4.984 4.320 -0.003 0.000 0.236 3 K C -1.039 175.335 176.600 -0.377 0.000 1.008 3 K CA -0.876 55.373 56.287 -0.064 0.000 0.869 3 K CB 1.388 33.923 32.500 0.058 0.000 1.171 3 K HN 0.432 nan 8.250 nan 0.000 0.447 4 Y N -0.274 119.872 120.300 -0.257 0.000 2.615 4 Y HA 0.418 4.966 4.550 -0.003 0.000 0.341 4 Y C -0.456 175.068 175.900 -0.627 0.000 1.089 4 Y CA -1.298 56.586 58.100 -0.360 0.000 1.049 4 Y CB 1.404 39.814 38.460 -0.084 0.000 1.296 4 Y HN 0.165 nan 8.280 nan 0.000 0.470 5 I N 2.832 123.192 120.570 -0.351 0.000 2.441 5 I HA 0.291 4.459 4.170 -0.003 0.000 0.295 5 I C -0.963 175.219 176.117 0.108 0.000 0.994 5 I CA -0.760 60.404 61.300 -0.226 0.000 1.144 5 I CB 1.621 39.486 38.000 -0.226 0.000 1.314 5 I HN 0.402 nan 8.210 nan 0.000 0.445 6 L N 5.901 127.177 121.223 0.089 0.000 2.287 6 L HA 0.460 4.798 4.340 -0.003 0.000 0.287 6 L C -0.134 176.846 176.870 0.184 0.000 1.022 6 L CA 0.280 55.211 54.840 0.152 0.000 0.814 6 L CB 1.440 43.585 42.059 0.143 0.000 1.217 6 L HN 0.590 nan 8.230 nan 0.000 0.420 7 S N 5.976 121.838 115.700 0.269 0.000 2.449 7 S HA 0.687 5.156 4.470 -0.003 0.000 0.310 7 S C -0.595 174.135 174.600 0.215 0.000 1.096 7 S CA -0.772 57.591 58.200 0.273 0.000 1.095 7 S CB 0.480 63.940 63.200 0.435 0.000 1.007 7 S HN 0.497 nan 8.310 nan 0.000 0.474 8 I N 4.400 125.074 120.570 0.174 0.000 2.321 8 I HA 0.362 4.531 4.170 -0.003 0.000 0.291 8 I C -0.152 176.059 176.117 0.158 0.000 0.998 8 I CA -0.590 60.802 61.300 0.153 0.000 1.227 8 I CB 1.361 39.441 38.000 0.132 0.000 1.368 8 I HN 0.633 nan 8.210 nan 0.000 0.466 9 D N 6.537 127.035 120.400 0.163 0.000 2.472 9 D HA 0.072 4.710 4.640 -0.003 0.000 0.234 9 D C -0.226 176.178 176.300 0.173 0.000 1.088 9 D CA -0.369 53.731 54.000 0.168 0.000 0.882 9 D CB 0.908 41.817 40.800 0.181 0.000 1.037 9 D HN 0.265 nan 8.370 nan 0.000 0.520 10 Q N 3.083 122.984 119.800 0.168 0.000 2.472 10 Q HA 0.382 4.720 4.340 -0.003 0.000 0.227 10 Q C 0.005 176.151 176.000 0.244 0.000 1.156 10 Q CA -0.425 55.488 55.803 0.183 0.000 0.924 10 Q CB 0.612 29.440 28.738 0.149 0.000 1.354 10 Q HN 0.616 nan 8.270 nan 0.000 0.525 11 G N 1.841 110.823 108.800 0.304 0.000 2.563 11 G HA2 0.213 4.172 3.960 -0.003 0.000 0.283 11 G HA3 0.213 4.172 3.960 -0.003 0.000 0.283 11 G C 0.673 175.875 174.900 0.503 0.000 1.309 11 G CA -0.137 45.175 45.100 0.354 0.000 1.022 11 G HN 0.559 nan 8.290 nan 0.000 0.501 12 T N -0.566 114.301 114.554 0.521 0.000 2.904 12 T HA -0.084 4.264 4.350 -0.003 0.000 0.267 12 T C 2.465 177.346 174.700 0.302 0.000 1.059 12 T CA 1.967 64.442 62.100 0.625 0.000 1.137 12 T CB -0.205 69.079 68.868 0.694 0.000 0.879 12 T HN 0.688 nan 8.240 nan 0.000 0.467 13 T N -0.954 113.655 114.554 0.092 0.000 2.990 13 T HA 0.298 4.646 4.350 -0.003 0.000 0.249 13 T C 0.776 175.172 174.700 -0.506 0.000 1.039 13 T CA 0.180 62.105 62.100 -0.291 0.000 1.036 13 T CB 0.155 68.993 68.868 -0.051 0.000 0.994 13 T HN 0.410 nan 8.240 nan 0.000 0.489 14 S N 0.119 115.804 115.700 -0.025 0.000 2.570 14 S HA 0.688 5.156 4.470 -0.003 0.000 0.270 14 S C -1.237 173.596 174.600 0.388 0.000 1.149 14 S CA -0.791 57.508 58.200 0.164 0.000 0.837 14 S CB 1.913 65.161 63.200 0.081 0.000 1.124 14 S HN 0.157 nan 8.310 nan 0.000 0.465 15 S N 1.077 116.989 115.700 0.354 0.000 2.489 15 S HA 0.783 5.251 4.470 -0.003 0.000 0.291 15 S C -0.560 174.134 174.600 0.156 0.000 1.151 15 S CA -0.834 57.502 58.200 0.226 0.000 1.082 15 S CB 0.812 64.100 63.200 0.147 0.000 1.019 15 S HN 0.649 nan 8.310 nan 0.000 0.492 16 R N 1.166 121.751 120.500 0.142 0.000 2.750 16 R HA 0.820 5.158 4.340 -0.003 0.000 0.281 16 R C -0.986 175.380 176.300 0.109 0.000 0.972 16 R CA -0.515 55.654 56.100 0.115 0.000 0.912 16 R CB 1.658 32.032 30.300 0.124 0.000 1.187 16 R HN 0.708 nan 8.270 nan 0.000 0.464 17 A N 2.954 125.824 122.820 0.083 0.000 2.343 17 A HA 0.745 5.063 4.320 -0.003 0.000 0.308 17 A C -0.946 176.668 177.584 0.051 0.000 1.092 17 A CA -0.595 51.492 52.037 0.084 0.000 0.751 17 A CB 0.669 19.708 19.000 0.066 0.000 1.203 17 A HN 0.617 nan 8.150 nan 0.000 0.452 18 I N 2.585 123.194 120.570 0.065 0.000 2.545 18 I HA 0.364 4.532 4.170 -0.003 0.000 0.292 18 I C -0.827 175.244 176.117 -0.076 0.000 1.040 18 I CA -0.584 60.676 61.300 -0.066 0.000 1.068 18 I CB 2.097 40.017 38.000 -0.133 0.000 1.251 18 I HN 0.503 nan 8.210 nan 0.000 0.424 19 L N 5.419 126.534 121.223 -0.181 0.000 2.289 19 L HA 0.500 4.839 4.340 -0.003 0.000 0.285 19 L C -1.176 175.603 176.870 -0.153 0.000 1.049 19 L CA -0.369 54.428 54.840 -0.072 0.000 0.804 19 L CB 1.009 42.992 42.059 -0.126 0.000 1.195 19 L HN 0.382 nan 8.230 nan 0.000 0.428 20 F N 1.927 122.042 119.950 0.275 0.000 2.493 20 F HA 0.317 4.842 4.527 -0.003 0.000 0.329 20 F C 0.429 176.496 175.800 0.444 0.000 1.126 20 F CA -0.985 57.238 58.000 0.372 0.000 0.937 20 F CB 1.485 40.752 39.000 0.446 0.000 1.146 20 F HN 0.527 nan 8.300 nan 0.000 0.442 21 N N 1.446 120.503 118.700 0.596 0.000 2.364 21 N HA 0.074 4.812 4.740 -0.003 0.000 0.264 21 N C 0.773 176.615 175.510 0.554 0.000 1.263 21 N CA -0.443 52.834 53.050 0.377 0.000 0.959 21 N CB 0.418 39.032 38.487 0.213 0.000 1.204 21 N HN 0.539 nan 8.380 nan 0.000 0.550 22 Q N -0.163 119.816 119.800 0.298 0.000 2.170 22 Q HA -0.060 4.278 4.340 -0.003 0.000 0.203 22 Q C 0.688 176.904 176.000 0.360 0.000 0.976 22 Q CA 1.479 57.291 55.803 0.014 0.000 0.858 22 Q CB -0.117 28.367 28.738 -0.422 0.000 0.907 22 Q HN 0.652 nan 8.270 nan 0.000 0.433 23 K N -1.107 119.463 120.400 0.283 0.000 2.555 23 K HA 0.014 4.332 4.320 -0.003 0.000 0.193 23 K C 0.957 177.759 176.600 0.337 0.000 1.032 23 K CA 0.536 56.980 56.287 0.263 0.000 1.004 23 K CB 0.082 32.686 32.500 0.175 0.000 0.804 23 K HN 0.384 nan 8.250 nan 0.000 0.496 24 G N 1.761 110.865 108.800 0.506 0.000 2.141 24 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.242 24 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.242 24 G C -0.399 174.812 174.900 0.519 0.000 0.982 24 G CA -0.033 45.370 45.100 0.504 0.000 0.662 24 G HN 0.395 nan 8.290 nan 0.000 0.527 25 E N -0.490 119.966 120.200 0.425 0.000 2.283 25 E HA 0.566 4.914 4.350 -0.003 0.000 0.271 25 E C 0.597 177.359 176.600 0.270 0.000 1.031 25 E CA -0.878 55.709 56.400 0.312 0.000 0.868 25 E CB 1.339 31.162 29.700 0.205 0.000 1.094 25 E HN 0.319 nan 8.360 nan 0.000 0.401 26 I N 1.937 122.558 120.570 0.086 0.000 2.517 26 I HA 0.002 4.170 4.170 -0.003 0.000 0.285 26 I C 0.706 176.804 176.117 -0.032 0.000 1.106 26 I CA 0.392 61.603 61.300 -0.148 0.000 1.402 26 I CB 0.769 38.666 38.000 -0.172 0.000 1.399 26 I HN 0.639 nan 8.210 nan 0.000 0.535 27 A N 5.309 128.110 122.820 -0.032 0.000 2.390 27 A HA 0.618 4.937 4.320 -0.003 0.000 0.232 27 A C 0.697 178.230 177.584 -0.084 0.000 1.233 27 A CA 0.230 52.278 52.037 0.018 0.000 0.907 27 A CB 0.218 19.311 19.000 0.156 0.000 0.967 27 A HN 0.856 nan 8.150 nan 0.000 0.512 28 G N -1.096 107.632 108.800 -0.120 0.000 2.380 28 G HA2 0.475 4.433 3.960 -0.003 0.000 0.305 28 G HA3 0.475 4.433 3.960 -0.003 0.000 0.305 28 G C -1.668 173.163 174.900 -0.116 0.000 1.672 28 G CA -0.259 44.772 45.100 -0.116 0.000 0.904 28 G HN 0.559 nan 8.290 nan 0.000 0.686 29 V N 0.350 120.217 119.914 -0.078 0.000 2.709 29 V HA 0.935 5.053 4.120 -0.003 0.000 0.308 29 V C 0.256 176.333 176.094 -0.028 0.000 1.062 29 V CA -0.179 62.090 62.300 -0.052 0.000 0.901 29 V CB 1.565 33.367 31.823 -0.036 0.000 1.003 29 V HN 1.852 nan 8.190 nan 0.000 0.425 30 A N 3.682 126.497 122.820 -0.009 0.000 2.475 30 A HA 0.930 5.248 4.320 -0.003 0.000 0.301 30 A C -1.072 176.528 177.584 0.027 0.000 1.059 30 A CA -0.608 51.429 52.037 0.001 0.000 0.710 30 A CB 2.245 21.239 19.000 -0.010 0.000 1.288 30 A HN 0.812 nan 8.150 nan 0.000 0.408 31 Q N 0.994 120.813 119.800 0.032 0.000 2.309 31 Q HA 0.591 4.930 4.340 -0.003 0.000 0.273 31 Q C -1.636 174.396 176.000 0.052 0.000 1.040 31 Q CA -0.746 55.090 55.803 0.054 0.000 0.834 31 Q CB 1.682 30.454 28.738 0.057 0.000 1.345 31 Q HN 0.691 nan 8.270 nan 0.000 0.414 32 R N 2.442 122.989 120.500 0.079 0.000 2.575 32 R HA 0.367 4.705 4.340 -0.003 0.000 0.293 32 R C -1.096 175.282 176.300 0.129 0.000 0.983 32 R CA -0.604 55.546 56.100 0.083 0.000 0.887 32 R CB 1.978 32.322 30.300 0.074 0.000 1.184 32 R HN 0.757 nan 8.270 nan 0.000 0.445 33 E N 2.458 122.696 120.200 0.064 0.000 2.349 33 E HA 0.353 4.701 4.350 -0.003 0.000 0.265 33 E C -0.459 176.167 176.600 0.043 0.000 1.064 33 E CA -0.175 56.211 56.400 -0.023 0.000 0.886 33 E CB 0.721 30.377 29.700 -0.074 0.000 1.036 33 E HN 0.358 nan 8.360 nan 0.000 0.413 34 F N -1.776 118.137 119.950 -0.060 0.000 2.613 34 F HA 0.517 5.042 4.527 -0.003 0.000 0.314 34 F C -0.483 175.235 175.800 -0.137 0.000 1.075 34 F CA -1.572 56.375 58.000 -0.089 0.000 0.945 34 F CB 0.729 39.672 39.000 -0.095 0.000 1.310 34 F HN 0.031 nan 8.300 nan 0.000 0.467 35 K N 1.988 122.368 120.400 -0.033 0.000 2.448 35 K HA 0.155 4.473 4.320 -0.003 0.000 0.278 35 K C -0.609 175.812 176.600 -0.298 0.000 1.009 35 K CA -0.358 55.781 56.287 -0.246 0.000 0.995 35 K CB 0.365 32.657 32.500 -0.346 0.000 0.917 35 K HN 0.515 nan 8.250 nan 0.000 0.481 36 Q N 2.621 122.166 119.800 -0.425 0.000 2.307 36 Q HA 0.255 4.594 4.340 -0.003 0.000 0.262 36 Q C -1.032 174.502 176.000 -0.778 0.000 0.961 36 Q CA -0.415 55.136 55.803 -0.421 0.000 0.882 36 Q CB 1.086 29.564 28.738 -0.435 0.000 1.264 36 Q HN 0.419 nan 8.270 nan 0.000 0.446 37 Y N 1.426 121.400 120.300 -0.543 0.000 2.341 37 Y HA 0.399 4.948 4.550 -0.003 0.000 0.337 37 Y C -0.131 175.447 175.900 -0.536 0.000 1.014 37 Y CA -0.726 57.113 58.100 -0.434 0.000 1.111 37 Y CB 1.031 39.395 38.460 -0.160 0.000 1.194 37 Y HN 0.435 nan 8.280 nan 0.000 0.462 38 F N 4.001 124.065 119.950 0.190 0.000 2.531 38 F HA 0.305 4.830 4.527 -0.003 0.000 0.333 38 F C -1.679 174.185 175.800 0.106 0.000 1.292 38 F CA -1.638 56.443 58.000 0.134 0.000 1.184 38 F CB 0.796 39.829 39.000 0.056 0.000 1.426 38 F HN 0.424 nan 8.300 nan 0.000 0.559 39 P HA -0.087 nan 4.420 nan 0.000 0.226 39 P C -0.348 176.868 177.300 -0.140 0.000 1.153 39 P CA 1.203 64.358 63.100 0.091 0.000 0.777 39 P CB 0.568 32.349 31.700 0.135 0.000 0.794 40 Q N -1.370 118.280 119.800 -0.251 0.000 2.418 40 Q HA 0.346 4.684 4.340 -0.003 0.000 0.282 40 Q C -0.767 175.140 176.000 -0.154 0.000 1.044 40 Q CA -0.707 54.849 55.803 -0.411 0.000 0.813 40 Q CB 1.988 30.090 28.738 -1.060 0.000 1.428 40 Q HN -0.242 nan 8.270 nan 0.000 0.402 41 S N 0.475 116.130 115.700 -0.075 0.000 2.575 41 S HA 0.227 4.695 4.470 -0.003 0.000 0.295 41 S C 1.081 175.758 174.600 0.128 0.000 1.267 41 S CA 1.375 59.583 58.200 0.013 0.000 1.074 41 S CB 0.085 63.289 63.200 0.007 0.000 0.829 41 S HN 0.957 nan 8.310 nan 0.000 0.497 42 G N 2.733 111.620 108.800 0.146 0.000 2.241 42 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.244 42 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.244 42 G C -0.209 174.883 174.900 0.320 0.000 0.998 42 G CA -0.290 44.934 45.100 0.208 0.000 0.621 42 G HN 0.583 nan 8.290 nan 0.000 0.519 43 W N 0.482 121.808 121.300 0.044 0.000 2.261 43 W HA 0.644 5.302 4.660 -0.003 0.000 0.323 43 W C 0.121 176.707 176.519 0.112 0.000 1.243 43 W CA -0.792 56.572 57.345 0.032 0.000 1.210 43 W CB 1.339 30.825 29.460 0.043 0.000 1.149 43 W HN 0.214 nan 8.180 nan 0.000 0.562 44 V N 3.444 123.472 119.914 0.191 0.000 2.524 44 V HA 0.352 4.470 4.120 -0.003 0.000 0.297 44 V C -0.384 175.654 176.094 -0.093 0.000 1.035 44 V CA -1.166 61.190 62.300 0.094 0.000 0.867 44 V CB 1.333 33.150 31.823 -0.011 0.000 1.004 44 V HN 0.488 nan 8.190 nan 0.000 0.426 45 E N 2.514 122.670 120.200 -0.075 0.000 2.336 45 E HA 0.669 5.017 4.350 -0.003 0.000 0.267 45 E C -1.385 175.172 176.600 -0.072 0.000 0.906 45 E CA -0.936 55.396 56.400 -0.113 0.000 0.781 45 E CB 2.949 32.668 29.700 0.032 0.000 1.261 45 E HN 0.786 nan 8.360 nan 0.000 0.436 46 H N -0.251 118.743 119.070 -0.127 0.000 2.821 46 H HA 0.187 4.741 4.556 -0.003 0.000 0.373 46 H C -1.147 173.955 175.328 -0.377 0.000 1.165 46 H CA -1.054 54.952 56.048 -0.069 0.000 1.154 46 H CB 1.954 31.773 29.762 0.096 0.000 1.765 46 H HN 0.344 nan 8.280 nan 0.000 0.549 47 D N 1.314 121.623 120.400 -0.151 0.000 2.339 47 D HA 0.124 4.762 4.640 -0.003 0.000 0.241 47 D C 0.728 177.004 176.300 -0.039 0.000 1.183 47 D CA -0.035 53.867 54.000 -0.164 0.000 0.859 47 D CB 1.411 42.177 40.800 -0.056 0.000 1.067 47 D HN 0.700 nan 8.370 nan 0.000 0.484 48 A N 4.939 127.703 122.820 -0.093 0.000 1.969 48 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 48 A C 1.874 179.575 177.584 0.194 0.000 1.169 48 A CA 0.894 52.836 52.037 -0.158 0.000 0.635 48 A CB -0.200 18.357 19.000 -0.739 0.000 0.810 48 A HN 0.595 nan 8.150 nan 0.000 0.445 49 N N 0.290 119.117 118.700 0.212 0.000 2.120 49 N HA -0.148 4.590 4.740 -0.003 0.000 0.188 49 N C 1.574 177.236 175.510 0.253 0.000 1.024 49 N CA 1.595 54.847 53.050 0.336 0.000 0.852 49 N CB -0.422 38.208 38.487 0.239 0.000 1.003 49 N HN 0.651 nan 8.380 nan 0.000 0.424 50 E N 0.435 120.719 120.200 0.139 0.000 2.204 50 E HA -0.033 4.315 4.350 -0.003 0.000 0.194 50 E C 1.989 178.579 176.600 -0.015 0.000 0.989 50 E CA 0.335 56.785 56.400 0.083 0.000 0.824 50 E CB -0.002 29.766 29.700 0.114 0.000 0.756 50 E HN 0.383 nan 8.360 nan 0.000 0.477 51 I N 0.640 121.155 120.570 -0.090 0.000 2.252 51 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 51 I C 2.392 178.530 176.117 0.034 0.000 1.102 51 I CA 1.018 62.153 61.300 -0.275 0.000 1.385 51 I CB -0.290 37.544 38.000 -0.276 0.000 1.064 51 I HN 0.371 nan 8.210 nan 0.000 0.414 52 W N 1.748 123.066 121.300 0.029 0.000 2.355 52 W HA -0.240 4.419 4.660 -0.003 0.000 0.309 52 W C 2.354 178.828 176.519 -0.075 0.000 1.206 52 W CA 1.667 58.986 57.345 -0.043 0.000 1.284 52 W CB -0.255 29.171 29.460 -0.055 0.000 1.145 52 W HN 0.038 nan 8.180 nan 0.000 0.502 53 T N 0.782 115.231 114.554 -0.175 0.000 2.699 53 T HA -0.291 4.057 4.350 -0.003 0.000 0.268 53 T C 2.036 176.609 174.700 -0.212 0.000 1.036 53 T CA 2.572 64.521 62.100 -0.251 0.000 1.147 53 T CB -0.606 68.220 68.868 -0.069 0.000 0.862 53 T HN 0.369 nan 8.240 nan 0.000 0.446 54 S N 0.828 116.456 115.700 -0.119 0.000 2.383 54 S HA -0.074 4.394 4.470 -0.003 0.000 0.227 54 S C 2.154 176.700 174.600 -0.091 0.000 1.026 54 S CA 1.070 59.235 58.200 -0.057 0.000 0.981 54 S CB -0.734 62.477 63.200 0.019 0.000 0.818 54 S HN 0.315 nan 8.310 nan 0.000 0.472 55 V N 2.017 121.840 119.914 -0.152 0.000 2.358 55 V HA -0.042 4.077 4.120 -0.003 0.000 0.246 55 V C 2.603 178.538 176.094 -0.265 0.000 1.047 55 V CA 1.662 63.873 62.300 -0.149 0.000 1.035 55 V CB -0.832 30.954 31.823 -0.061 0.000 0.658 55 V HN 0.455 nan 8.190 nan 0.000 0.452 56 L N 0.081 120.981 121.223 -0.539 0.000 2.083 56 L HA -0.164 4.175 4.340 -0.003 0.000 0.209 56 L C 2.702 179.446 176.870 -0.210 0.000 1.083 56 L CA 1.473 56.023 54.840 -0.483 0.000 0.752 56 L CB -0.721 40.920 42.059 -0.697 0.000 0.899 56 L HN 0.373 nan 8.230 nan 0.000 0.433 57 A N -0.031 122.684 122.820 -0.174 0.000 1.877 57 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 57 A C 1.395 178.951 177.584 -0.047 0.000 1.186 57 A CA 1.298 53.284 52.037 -0.085 0.000 0.620 57 A CB -0.907 18.055 19.000 -0.063 0.000 0.822 57 A HN 0.215 nan 8.150 nan 0.000 0.443 61 E N 1.111 121.264 120.200 -0.080 0.000 2.051 61 E HA -0.055 4.294 4.350 -0.003 0.000 0.192 61 E C 2.086 178.626 176.600 -0.100 0.000 0.991 61 E CA 1.419 57.771 56.400 -0.080 0.000 0.799 61 E CB -0.041 29.630 29.700 -0.048 0.000 0.748 61 E HN 0.191 nan 8.360 nan 0.000 0.449 62 V N 2.001 121.862 119.914 -0.088 0.000 2.515 62 V HA -0.188 3.931 4.120 -0.003 0.000 0.250 62 V C 2.115 178.120 176.094 -0.150 0.000 1.058 62 V CA 1.640 63.882 62.300 -0.096 0.000 1.064 62 V CB -0.351 31.436 31.823 -0.059 0.000 0.675 62 V HN 0.344 nan 8.190 nan 0.000 0.461 63 I N -2.092 118.358 120.570 -0.201 0.000 2.333 63 I HA -0.092 4.076 4.170 -0.003 0.000 0.246 63 I C 2.305 178.266 176.117 -0.260 0.000 1.106 63 I CA 1.782 62.921 61.300 -0.270 0.000 1.411 63 I CB -1.012 36.751 38.000 -0.395 0.000 1.082 63 I HN 0.195 nan 8.210 nan 0.000 0.420 64 N N 1.321 119.865 118.700 -0.260 0.000 2.120 64 N HA -0.166 4.572 4.740 -0.003 0.000 0.188 64 N C 1.710 177.134 175.510 -0.142 0.000 1.024 64 N CA 1.431 54.360 53.050 -0.201 0.000 0.852 64 N CB -0.109 38.273 38.487 -0.176 0.000 1.003 64 N HN 0.477 nan 8.380 nan 0.000 0.424 65 E N 0.493 120.619 120.200 -0.125 0.000 2.481 65 E HA 0.051 4.400 4.350 -0.003 0.000 0.195 65 E C 0.256 176.799 176.600 -0.095 0.000 1.047 65 E CA 0.298 56.642 56.400 -0.094 0.000 0.867 65 E CB 0.028 29.681 29.700 -0.077 0.000 0.858 65 E HN 0.341 nan 8.360 nan 0.000 0.513 66 N N 1.073 119.699 118.700 -0.122 0.000 2.235 66 N HA -0.028 4.711 4.740 -0.003 0.000 0.231 66 N C -0.479 174.950 175.510 -0.135 0.000 1.177 66 N CA -0.005 52.969 53.050 -0.127 0.000 0.874 66 N CB 0.783 39.174 38.487 -0.160 0.000 1.097 66 N HN -0.054 nan 8.380 nan 0.000 0.518 67 D N 0.696 121.025 120.400 -0.118 0.000 2.701 67 D HA -0.164 4.475 4.640 -0.003 0.000 0.235 67 D C -1.194 175.036 176.300 -0.116 0.000 1.155 67 D CA 0.562 54.504 54.000 -0.097 0.000 0.649 67 D CB -0.878 39.886 40.800 -0.059 0.000 1.050 67 D HN -0.036 nan 8.370 nan 0.000 0.425 68 V N 1.496 121.303 119.914 -0.178 0.000 2.444 68 V HA 0.431 4.549 4.120 -0.003 0.000 0.294 68 V C 0.711 176.703 176.094 -0.170 0.000 1.022 68 V CA -0.808 61.361 62.300 -0.218 0.000 0.850 68 V CB 1.849 33.406 31.823 -0.444 0.000 0.992 68 V HN 0.101 nan 8.190 nan 0.000 0.426 69 R N 2.987 123.432 120.500 -0.092 0.000 2.531 69 R HA 0.524 4.862 4.340 -0.003 0.000 0.273 69 R C 1.379 177.648 176.300 -0.050 0.000 1.070 69 R CA 0.078 56.130 56.100 -0.079 0.000 1.112 69 R CB 0.774 31.061 30.300 -0.022 0.000 1.049 69 R HN 0.792 nan 8.270 nan 0.000 0.508 70 A N 1.972 124.746 122.820 -0.075 0.000 1.940 70 A HA -0.218 4.101 4.320 -0.003 0.000 0.219 70 A C 1.423 179.132 177.584 0.210 0.000 1.176 70 A CA 1.946 54.020 52.037 0.061 0.000 0.631 70 A CB -0.540 18.462 19.000 0.003 0.000 0.814 70 A HN 0.904 nan 8.150 nan 0.000 0.446 71 D N -0.717 119.756 120.400 0.122 0.000 2.378 71 D HA -0.103 4.535 4.640 -0.003 0.000 0.227 71 D C 1.438 177.793 176.300 0.091 0.000 1.012 71 D CA 0.765 54.830 54.000 0.108 0.000 0.905 71 D CB -0.518 40.327 40.800 0.073 0.000 0.895 71 D HN 0.583 nan 8.370 nan 0.000 0.532 72 Q N -0.503 119.359 119.800 0.103 0.000 2.360 72 Q HA 0.135 4.473 4.340 -0.003 0.000 0.202 72 Q C -0.079 176.004 176.000 0.139 0.000 0.915 72 Q CA -0.137 55.746 55.803 0.132 0.000 0.943 72 Q CB 0.633 29.487 28.738 0.192 0.000 1.064 72 Q HN 0.295 nan 8.270 nan 0.000 0.511 73 I N 0.697 121.337 120.570 0.117 0.000 2.312 73 I HA 0.099 4.267 4.170 -0.003 0.000 0.291 73 I C 0.951 177.038 176.117 -0.050 0.000 1.031 73 I CA -0.109 61.227 61.300 0.060 0.000 1.293 73 I CB 0.807 38.894 38.000 0.146 0.000 1.403 73 I HN 0.018 nan 8.210 nan 0.000 0.484 74 A N 5.098 127.813 122.820 -0.175 0.000 2.067 74 A HA 0.467 4.785 4.320 -0.003 0.000 0.217 74 A C 1.052 178.513 177.584 -0.204 0.000 1.156 74 A CA 0.930 52.843 52.037 -0.206 0.000 0.683 74 A CB -0.062 18.742 19.000 -0.326 0.000 0.808 74 A HN 0.863 nan 8.150 nan 0.000 0.455 75 G N -1.705 106.963 108.800 -0.221 0.000 2.387 75 G HA2 0.463 4.421 3.960 -0.003 0.000 0.294 75 G HA3 0.463 4.421 3.960 -0.003 0.000 0.294 75 G C -1.485 173.327 174.900 -0.147 0.000 1.509 75 G CA -0.727 44.265 45.100 -0.181 0.000 0.806 75 G HN 0.152 nan 8.290 nan 0.000 0.546 76 I N 0.841 121.342 120.570 -0.115 0.000 2.436 76 I HA 0.584 4.752 4.170 -0.003 0.000 0.289 76 I C 0.669 176.793 176.117 0.013 0.000 1.010 76 I CA -0.786 60.479 61.300 -0.058 0.000 1.098 76 I CB 2.260 40.191 38.000 -0.115 0.000 1.266 76 I HN 0.664 nan 8.210 nan 0.000 0.434 77 G N 7.080 115.919 108.800 0.065 0.000 2.379 77 G HA2 0.747 4.706 3.960 -0.003 0.000 0.327 77 G HA3 0.747 4.706 3.960 -0.003 0.000 0.327 77 G C -0.787 174.180 174.900 0.111 0.000 1.145 77 G CA -0.404 44.755 45.100 0.098 0.000 0.905 77 G HN 0.464 nan 8.290 nan 0.000 0.466 78 I N 1.369 122.002 120.570 0.106 0.000 2.436 78 I HA 0.442 4.610 4.170 -0.003 0.000 0.289 78 I C -0.127 176.042 176.117 0.087 0.000 1.010 78 I CA -0.497 60.861 61.300 0.097 0.000 1.098 78 I CB 2.463 40.509 38.000 0.076 0.000 1.266 78 I HN 0.478 nan 8.210 nan 0.000 0.434 79 T N 5.847 120.462 114.554 0.101 0.000 2.896 79 T HA 0.590 4.938 4.350 -0.003 0.000 0.297 79 T C -1.578 173.185 174.700 0.104 0.000 1.108 79 T CA -0.639 61.515 62.100 0.091 0.000 1.004 79 T CB 1.691 70.618 68.868 0.099 0.000 1.159 79 T HN 0.841 nan 8.240 nan 0.000 0.499 80 N N 1.627 120.381 118.700 0.089 0.000 2.710 80 N HA 0.205 4.943 4.740 -0.003 0.000 0.257 80 N C -1.364 174.202 175.510 0.093 0.000 1.327 80 N CA -0.863 52.255 53.050 0.113 0.000 0.861 80 N CB 1.374 39.928 38.487 0.111 0.000 1.532 80 N HN 0.814 nan 8.380 nan 0.000 0.499 81 Q N 0.771 120.668 119.800 0.162 0.000 2.286 81 Q HA 0.198 4.537 4.340 -0.003 0.000 0.290 81 Q C -0.324 175.736 176.000 0.100 0.000 1.049 81 Q CA 0.153 56.050 55.803 0.158 0.000 0.923 81 Q CB 0.759 29.764 28.738 0.445 0.000 1.183 81 Q HN 0.397 nan 8.270 nan 0.000 0.383 82 R N 1.779 122.238 120.500 -0.068 0.000 2.531 82 R HA 0.141 4.480 4.340 -0.003 0.000 0.260 82 R C 0.115 176.476 176.300 0.102 0.000 1.144 82 R CA -0.373 55.717 56.100 -0.016 0.000 1.171 82 R CB 0.400 30.630 30.300 -0.115 0.000 1.199 82 R HN 0.882 nan 8.270 nan 0.000 0.594 83 E N -1.539 118.741 120.200 0.135 0.000 5.229 83 E HA -0.253 4.096 4.350 -0.003 0.000 0.167 83 E C -0.355 176.401 176.600 0.261 0.000 1.240 83 E CA 2.234 58.761 56.400 0.211 0.000 2.124 83 E CB -1.556 28.256 29.700 0.188 0.000 1.848 83 E HN 0.653 nan 8.360 nan 0.000 0.388 84 T N 2.031 116.767 114.554 0.304 0.000 2.849 84 T HA 0.161 4.509 4.350 -0.003 0.000 0.289 84 T C 0.079 174.882 174.700 0.172 0.000 1.010 84 T CA 1.107 63.351 62.100 0.240 0.000 1.161 84 T CB 0.379 69.416 68.868 0.281 0.000 0.989 84 T HN 0.136 nan 8.240 nan 0.000 0.523 85 T N 3.899 118.538 114.554 0.141 0.000 2.807 85 T HA 0.544 4.892 4.350 -0.003 0.000 0.279 85 T C -0.258 174.483 174.700 0.070 0.000 0.993 85 T CA -0.612 61.587 62.100 0.165 0.000 0.970 85 T CB 1.130 70.164 68.868 0.277 0.000 0.950 85 T HN 0.356 nan 8.240 nan 0.000 0.441 86 V N 3.505 123.415 119.914 -0.006 0.000 2.555 86 V HA 0.643 4.761 4.120 -0.003 0.000 0.302 86 V C -0.393 175.762 176.094 0.102 0.000 1.038 86 V CA -0.824 61.441 62.300 -0.058 0.000 0.887 86 V CB 1.896 33.495 31.823 -0.374 0.000 0.991 86 V HN 0.658 nan 8.190 nan 0.000 0.434 87 V N 4.472 124.452 119.914 0.110 0.000 2.487 87 V HA 0.653 4.771 4.120 -0.003 0.000 0.298 87 V C -0.837 175.329 176.094 0.120 0.000 1.028 87 V CA -0.466 61.871 62.300 0.062 0.000 0.860 87 V CB 1.593 33.450 31.823 0.058 0.000 0.991 87 V HN 1.067 nan 8.190 nan 0.000 0.427 88 W N 2.942 124.144 121.300 -0.163 0.000 3.031 88 W HA 0.659 5.318 4.660 -0.003 0.000 0.337 88 W C -0.872 175.571 176.519 -0.128 0.000 1.187 88 W CA -0.915 56.344 57.345 -0.144 0.000 1.166 88 W CB 0.922 30.290 29.460 -0.153 0.000 1.437 88 W HN 0.505 nan 8.180 nan 0.000 0.551 89 D N 2.863 123.386 120.400 0.205 0.000 2.343 89 D HA -0.001 4.637 4.640 -0.003 0.000 0.255 89 D C 1.166 177.581 176.300 0.192 0.000 1.187 89 D CA 0.064 54.139 54.000 0.126 0.000 0.875 89 D CB 1.428 42.339 40.800 0.185 0.000 1.136 89 D HN 0.704 nan 8.370 nan 0.000 0.469 90 K N 3.383 123.760 120.400 -0.039 0.000 2.288 90 K HA -0.157 4.161 4.320 -0.003 0.000 0.201 90 K C 0.894 177.612 176.600 0.197 0.000 1.048 90 K CA 1.027 57.344 56.287 0.049 0.000 0.956 90 K CB -0.096 32.285 32.500 -0.197 0.000 0.746 90 K HN 0.477 nan 8.250 nan 0.000 0.461 91 H N 1.078 120.299 119.070 0.252 0.000 2.355 91 H HA -0.020 4.535 4.556 -0.003 0.000 0.303 91 H C 2.186 177.643 175.328 0.215 0.000 1.061 91 H CA 2.030 58.200 56.048 0.202 0.000 1.368 91 H CB 0.125 29.961 29.762 0.123 0.000 1.412 91 H HN 0.481 nan 8.280 nan 0.000 0.523 92 T N -3.304 111.454 114.554 0.341 0.000 3.054 92 T HA 0.181 4.529 4.350 -0.003 0.000 0.259 92 T C 1.953 176.835 174.700 0.304 0.000 1.092 92 T CA 0.520 62.780 62.100 0.266 0.000 1.121 92 T CB -0.019 68.980 68.868 0.217 0.000 0.912 92 T HN 0.565 nan 8.240 nan 0.000 0.489 93 G N 1.979 111.046 108.800 0.445 0.000 2.162 93 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.260 93 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.260 93 G C 0.135 175.268 174.900 0.388 0.000 0.976 93 G CA -0.158 45.265 45.100 0.539 0.000 0.655 93 G HN 0.619 nan 8.290 nan 0.000 0.533 94 R N 0.464 121.164 120.500 0.334 0.000 2.349 94 R HA 0.444 4.782 4.340 -0.003 0.000 0.299 94 R C -2.639 173.817 176.300 0.261 0.000 1.027 94 R CA -1.975 54.289 56.100 0.274 0.000 0.958 94 R CB 0.936 31.357 30.300 0.201 0.000 1.047 94 R HN 0.119 nan 8.270 nan 0.000 0.468 95 P HA 0.117 nan 4.420 nan 0.000 0.271 95 P C 0.902 178.268 177.300 0.110 0.000 1.216 95 P CA -0.146 63.001 63.100 0.079 0.000 0.776 95 P CB 0.413 32.036 31.700 -0.127 0.000 0.881 96 I N -0.912 119.734 120.570 0.128 0.000 3.578 96 I HA 0.250 4.418 4.170 -0.003 0.000 0.295 96 I C -0.124 176.118 176.117 0.210 0.000 1.280 96 I CA 0.697 62.080 61.300 0.138 0.000 1.347 96 I CB -0.185 37.883 38.000 0.113 0.000 1.051 96 I HN 0.158 nan 8.210 nan 0.000 0.460 97 Y N 0.288 120.605 120.300 0.029 0.000 2.713 97 Y HA 0.407 4.956 4.550 -0.003 0.000 0.335 97 Y C -0.280 175.640 175.900 0.034 0.000 1.222 97 Y CA -1.393 56.721 58.100 0.022 0.000 1.061 97 Y CB 0.934 39.447 38.460 0.089 0.000 1.314 97 Y HN 0.006 nan 8.280 nan 0.000 0.453 98 H N 1.510 120.154 119.070 -0.710 0.000 2.998 98 H HA 0.378 4.932 4.556 -0.003 0.000 0.353 98 H C -0.093 175.137 175.328 -0.163 0.000 1.099 98 H CA 0.243 56.010 56.048 -0.469 0.000 1.393 98 H CB 0.726 30.103 29.762 -0.642 0.000 1.343 98 H HN 0.726 nan 8.280 nan 0.000 0.609 99 A N 3.476 126.285 122.820 -0.019 0.000 2.477 99 A HA 0.176 4.494 4.320 -0.003 0.000 0.246 99 A C 0.212 177.790 177.584 -0.011 0.000 1.078 99 A CA -0.302 51.725 52.037 -0.017 0.000 0.770 99 A CB -0.118 18.852 19.000 -0.051 0.000 1.011 99 A HN 0.578 nan 8.150 nan 0.000 0.494 100 I N 3.517 124.086 120.570 -0.002 0.000 2.337 100 I HA 0.144 4.312 4.170 -0.003 0.000 0.291 100 I C -0.055 176.000 176.117 -0.103 0.000 1.046 100 I CA -0.386 60.855 61.300 -0.099 0.000 1.324 100 I CB 0.970 38.871 38.000 -0.165 0.000 1.409 100 I HN 0.314 nan 8.210 nan 0.000 0.494 101 V N 6.779 126.569 119.914 -0.207 0.000 2.881 101 V HA -0.001 4.117 4.120 -0.003 0.000 0.303 101 V C 1.272 177.297 176.094 -0.115 0.000 1.070 101 V CA -0.424 61.736 62.300 -0.233 0.000 1.074 101 V CB 1.062 32.555 31.823 -0.551 0.000 1.012 101 V HN 0.945 nan 8.190 nan 0.000 0.482 102 W N 2.131 123.438 121.300 0.012 0.000 2.304 102 W HA -0.276 4.382 4.660 -0.003 0.000 0.315 102 W C 1.461 177.957 176.519 -0.038 0.000 1.233 102 W CA 1.684 59.085 57.345 0.094 0.000 1.261 102 W CB -0.940 28.671 29.460 0.252 0.000 1.150 102 W HN 0.655 nan 8.180 nan 0.000 0.494 103 Q N 1.070 120.476 119.800 -0.658 0.000 2.181 103 Q HA -0.120 4.218 4.340 -0.003 0.000 0.205 103 Q C 1.473 177.242 176.000 -0.386 0.000 0.980 103 Q CA 1.202 56.581 55.803 -0.706 0.000 0.862 103 Q CB -0.403 27.819 28.738 -0.861 0.000 0.905 103 Q HN 0.098 nan 8.270 nan 0.000 0.429 104 S N 0.357 115.881 115.700 -0.292 0.000 2.558 104 S HA -0.035 4.433 4.470 -0.003 0.000 0.293 104 S C 0.778 175.244 174.600 -0.223 0.000 1.292 104 S CA -0.128 57.936 58.200 -0.227 0.000 1.063 104 S CB 0.400 63.420 63.200 -0.299 0.000 0.831 104 S HN 0.191 nan 8.310 nan 0.000 0.499 105 R N 2.838 123.244 120.500 -0.157 0.000 2.388 105 R HA 0.047 4.385 4.340 -0.003 0.000 0.247 105 R C 1.816 177.995 176.300 -0.201 0.000 0.931 105 R CA 0.109 56.145 56.100 -0.106 0.000 1.082 105 R CB -0.325 29.987 30.300 0.021 0.000 1.135 105 R HN 0.861 nan 8.270 nan 0.000 0.525 106 Q N 0.284 119.751 119.800 -0.554 0.000 2.437 106 Q HA -0.065 4.273 4.340 -0.003 0.000 0.210 106 Q C 0.591 176.304 176.000 -0.479 0.000 0.972 106 Q CA 1.590 56.835 55.803 -0.929 0.000 0.903 106 Q CB -0.100 27.253 28.738 -2.308 0.000 0.967 106 Q HN 0.098 nan 8.270 nan 0.000 0.486 107 T N -3.404 110.967 114.554 -0.305 0.000 3.122 107 T HA 0.070 4.418 4.350 -0.003 0.000 0.250 107 T C 1.412 176.127 174.700 0.025 0.000 1.067 107 T CA 0.228 62.295 62.100 -0.055 0.000 0.966 107 T CB 0.532 69.361 68.868 -0.065 0.000 1.002 107 T HN 0.181 nan 8.240 nan 0.000 0.542 108 Q N 3.084 122.894 119.800 0.017 0.000 2.077 108 Q HA -0.181 4.157 4.340 -0.003 0.000 0.206 108 Q C 2.346 178.391 176.000 0.074 0.000 0.989 108 Q CA 2.601 58.437 55.803 0.056 0.000 0.853 108 Q CB -0.758 28.023 28.738 0.073 0.000 0.907 108 Q HN 0.733 nan 8.270 nan 0.000 0.418 109 S N -0.872 114.884 115.700 0.094 0.000 2.402 109 S HA -0.098 4.370 4.470 -0.003 0.000 0.229 109 S C 1.969 176.611 174.600 0.069 0.000 1.021 109 S CA 1.124 59.374 58.200 0.084 0.000 0.974 109 S CB -0.525 62.730 63.200 0.092 0.000 0.800 109 S HN 0.463 nan 8.310 nan 0.000 0.484 110 I N 1.297 121.912 120.570 0.074 0.000 2.202 110 I HA -0.166 4.002 4.170 -0.003 0.000 0.242 110 I C 2.507 178.649 176.117 0.041 0.000 1.091 110 I CA 0.928 62.262 61.300 0.056 0.000 1.368 110 I CB -0.654 37.385 38.000 0.065 0.000 1.058 110 I HN 0.396 nan 8.210 nan 0.000 0.410 111 C N 0.080 119.401 119.300 0.035 0.000 2.429 111 C HA -0.125 4.333 4.460 -0.003 0.000 0.277 111 C C 3.190 178.206 174.990 0.043 0.000 1.262 111 C CA 1.080 60.109 59.018 0.019 0.000 1.733 111 C CB -0.968 26.793 27.740 0.035 0.000 2.010 111 C HN 0.478 nan 8.230 nan 0.000 0.483 112 S N 0.412 116.146 115.700 0.057 0.000 2.370 112 S HA -0.231 4.237 4.470 -0.003 0.000 0.226 112 S C 1.804 176.440 174.600 0.060 0.000 1.033 112 S CA 1.791 60.027 58.200 0.060 0.000 1.011 112 S CB -0.417 62.819 63.200 0.059 0.000 0.852 112 S HN 0.782 nan 8.310 nan 0.000 0.457 113 E N 0.975 121.213 120.200 0.063 0.000 2.072 113 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 113 E C 1.892 178.555 176.600 0.105 0.000 0.985 113 E CA 0.835 57.277 56.400 0.070 0.000 0.801 113 E CB -0.169 29.569 29.700 0.064 0.000 0.750 113 E HN 0.426 nan 8.360 nan 0.000 0.452 114 L N 0.390 121.689 121.223 0.127 0.000 2.141 114 L HA -0.127 4.212 4.340 -0.003 0.000 0.209 114 L C 2.498 179.497 176.870 0.214 0.000 1.094 114 L CA 1.106 56.088 54.840 0.236 0.000 0.763 114 L CB -0.209 41.958 42.059 0.179 0.000 0.908 114 L HN 0.049 nan 8.230 nan 0.000 0.437 115 K N -0.148 120.321 120.400 0.116 0.000 2.025 115 K HA -0.194 4.124 4.320 -0.003 0.000 0.207 115 K C 2.121 178.750 176.600 0.047 0.000 1.049 115 K CA 1.398 57.736 56.287 0.085 0.000 0.933 115 K CB -0.139 32.402 32.500 0.069 0.000 0.714 115 K HN 0.318 nan 8.250 nan 0.000 0.438 116 Q N 0.566 120.391 119.800 0.042 0.000 2.291 116 Q HA -0.165 4.173 4.340 -0.003 0.000 0.206 116 Q C 1.647 177.635 176.000 -0.020 0.000 0.976 116 Q CA 1.123 56.935 55.803 0.016 0.000 0.875 116 Q CB 0.096 28.849 28.738 0.025 0.000 0.927 116 Q HN 0.350 nan 8.270 nan 0.000 0.450 117 Q N -1.036 118.746 119.800 -0.030 0.000 2.451 117 Q HA 0.069 4.408 4.340 -0.003 0.000 0.206 117 Q C 0.675 176.437 176.000 -0.396 0.000 0.947 117 Q CA 0.451 56.159 55.803 -0.158 0.000 0.937 117 Q CB 0.680 29.387 28.738 -0.051 0.000 1.025 117 Q HN 0.509 nan 8.270 nan 0.000 0.511 118 G N 0.075 108.731 108.800 -0.240 0.000 2.132 118 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.228 118 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.228 118 G C 0.126 174.904 174.900 -0.202 0.000 1.000 118 G CA -0.070 44.901 45.100 -0.216 0.000 0.693 118 G HN 0.481 nan 8.290 nan 0.000 0.515 119 Y N -0.259 120.111 120.300 0.118 0.000 2.466 119 Y HA 0.274 4.822 4.550 -0.003 0.000 0.272 119 Y C 2.273 178.338 175.900 0.275 0.000 1.169 119 Y CA 0.774 58.983 58.100 0.181 0.000 1.285 119 Y CB 0.357 38.982 38.460 0.276 0.000 1.078 119 Y HN 0.504 nan 8.280 nan 0.000 0.523 120 E N 0.790 121.173 120.200 0.304 0.000 2.051 120 E HA -0.310 4.038 4.350 -0.003 0.000 0.192 120 E C 2.088 178.826 176.600 0.231 0.000 0.991 120 E CA 1.373 57.932 56.400 0.264 0.000 0.799 120 E CB 0.110 29.890 29.700 0.134 0.000 0.748 120 E HN 0.301 nan 8.360 nan 0.000 0.449 121 Q N 0.192 120.080 119.800 0.146 0.000 2.096 121 Q HA -0.150 4.188 4.340 -0.003 0.000 0.204 121 Q C 1.979 178.032 176.000 0.088 0.000 0.982 121 Q CA 2.523 58.381 55.803 0.092 0.000 0.850 121 Q CB -0.609 28.159 28.738 0.051 0.000 0.901 121 Q HN 0.294 nan 8.270 nan 0.000 0.422 122 T N -0.013 114.601 114.554 0.101 0.000 2.684 122 T HA -0.153 4.195 4.350 -0.003 0.000 0.267 122 T C 1.417 176.094 174.700 -0.039 0.000 1.036 122 T CA 1.629 63.734 62.100 0.009 0.000 1.148 122 T CB -0.543 68.312 68.868 -0.021 0.000 0.863 122 T HN 0.269 nan 8.240 nan 0.000 0.436 123 F N 1.472 121.440 119.950 0.031 0.000 2.134 123 F HA -0.046 4.479 4.527 -0.003 0.000 0.299 123 F C 2.678 178.456 175.800 -0.037 0.000 1.097 123 F CA 1.104 59.099 58.000 -0.008 0.000 1.264 123 F CB -0.335 38.662 39.000 -0.005 0.000 1.001 123 F HN -0.014 nan 8.300 nan 0.000 0.479 124 R N 0.110 120.698 120.500 0.146 0.000 2.081 124 R HA -0.153 4.185 4.340 -0.003 0.000 0.235 124 R C 1.724 178.048 176.300 0.040 0.000 1.131 124 R CA 1.631 57.761 56.100 0.051 0.000 0.960 124 R CB -0.589 29.729 30.300 0.030 0.000 0.856 124 R HN 0.236 nan 8.270 nan 0.000 0.436 125 D N 0.541 120.962 120.400 0.035 0.000 2.117 125 D HA -0.114 4.524 4.640 -0.003 0.000 0.197 125 D C 1.625 177.970 176.300 0.075 0.000 0.987 125 D CA 1.358 55.371 54.000 0.021 0.000 0.829 125 D CB 0.027 40.815 40.800 -0.019 0.000 0.961 125 D HN 0.193 nan 8.370 nan 0.000 0.460 126 K N -0.601 119.822 120.400 0.038 0.000 2.186 126 K HA 0.018 4.336 4.320 -0.003 0.000 0.202 126 K C 1.888 178.494 176.600 0.011 0.000 1.052 126 K CA 1.263 57.574 56.287 0.040 0.000 0.965 126 K CB 0.292 32.749 32.500 -0.071 0.000 0.746 126 K HN 0.191 nan 8.250 nan 0.000 0.457 127 T N -4.112 110.440 114.554 -0.003 0.000 2.971 127 T HA 0.202 4.550 4.350 -0.003 0.000 0.252 127 T C 1.411 176.062 174.700 -0.082 0.000 1.022 127 T CA 0.404 62.480 62.100 -0.040 0.000 0.980 127 T CB 0.786 69.644 68.868 -0.017 0.000 1.044 127 T HN 0.243 nan 8.240 nan 0.000 0.501 128 G N 1.449 110.217 108.800 -0.053 0.000 2.155 128 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.257 128 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.257 128 G C 0.055 174.869 174.900 -0.143 0.000 0.983 128 G CA 0.828 45.891 45.100 -0.063 0.000 0.676 128 G HN 0.636 nan 8.290 nan 0.000 0.528 129 L N -1.179 119.898 121.223 -0.243 0.000 2.849 129 L HA 0.950 5.288 4.340 -0.003 0.000 0.230 129 L C 0.930 177.630 176.870 -0.284 0.000 1.589 129 L CA -0.918 53.638 54.840 -0.474 0.000 1.664 129 L CB 0.619 42.023 42.059 -1.092 0.000 2.392 129 L HN 0.387 nan 8.230 nan 0.000 0.586 130 L N -2.450 118.619 121.223 -0.256 0.000 2.669 130 L HA 0.476 4.814 4.340 -0.003 0.000 0.255 130 L C -1.226 175.662 176.870 0.030 0.000 1.123 130 L CA -0.903 53.894 54.840 -0.072 0.000 0.941 130 L CB 1.849 43.826 42.059 -0.136 0.000 1.552 130 L HN 0.253 nan 8.230 nan 0.000 0.394 131 L N 1.309 122.541 121.223 0.015 0.000 2.536 131 L HA 0.381 4.719 4.340 -0.003 0.000 0.242 131 L C -0.834 176.101 176.870 0.109 0.000 1.280 131 L CA 0.277 55.102 54.840 -0.026 0.000 1.221 131 L CB -0.337 41.655 42.059 -0.111 0.000 1.449 131 L HN 0.576 nan 8.230 nan 0.000 0.405 132 D N 0.587 121.133 120.400 0.242 0.000 2.248 132 D HA 0.316 4.955 4.640 -0.003 0.000 0.246 132 D C -1.644 174.741 176.300 0.142 0.000 1.027 132 D CA -1.861 52.287 54.000 0.246 0.000 0.853 132 D CB 2.180 43.215 40.800 0.391 0.000 1.243 132 D HN -0.042 nan 8.370 nan 0.000 0.462 133 P HA -0.173 nan 4.420 nan 0.000 0.224 133 P C 0.813 178.096 177.300 -0.028 0.000 1.142 133 P CA 0.601 63.706 63.100 0.008 0.000 0.778 133 P CB -0.063 31.620 31.700 -0.028 0.000 0.764 134 Y N 0.610 120.725 120.300 -0.309 0.000 2.151 134 Y HA -0.154 4.395 4.550 -0.003 0.000 0.284 134 Y C 0.794 176.465 175.900 -0.382 0.000 1.166 134 Y CA 0.335 58.145 58.100 -0.482 0.000 1.163 134 Y CB -1.230 36.728 38.460 -0.836 0.000 0.974 134 Y HN -0.198 nan 8.280 nan 0.000 0.511 135 F N -1.137 118.904 119.950 0.153 0.000 2.380 135 F HA 0.441 4.966 4.527 -0.003 0.000 0.325 135 F C 1.616 177.446 175.800 0.049 0.000 1.136 135 F CA -0.241 57.764 58.000 0.007 0.000 1.171 135 F CB 0.089 39.066 39.000 -0.039 0.000 1.230 135 F HN -0.079 nan 8.300 nan 0.000 0.554 136 A N 1.636 124.612 122.820 0.259 0.000 1.902 136 A HA -0.028 4.291 4.320 -0.003 0.000 0.217 136 A C 2.385 180.027 177.584 0.097 0.000 1.181 136 A CA 1.862 54.024 52.037 0.208 0.000 0.623 136 A CB -1.590 17.599 19.000 0.315 0.000 0.818 136 A HN 0.951 nan 8.150 nan 0.000 0.443 137 G N -0.228 108.609 108.800 0.062 0.000 2.513 137 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.219 137 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.219 137 G C 1.789 176.682 174.900 -0.012 0.000 1.160 137 G CA 2.394 47.481 45.100 -0.021 0.000 0.767 137 G HN 0.767 nan 8.290 nan 0.000 0.571 138 T N -0.717 113.849 114.554 0.021 0.000 2.867 138 T HA 0.021 4.369 4.350 -0.003 0.000 0.268 138 T C 2.170 176.903 174.700 0.056 0.000 1.057 138 T CA 1.512 63.627 62.100 0.025 0.000 1.136 138 T CB -0.201 68.676 68.868 0.016 0.000 0.874 138 T HN 0.396 nan 8.240 nan 0.000 0.466 139 K N 0.922 121.347 120.400 0.041 0.000 2.097 139 K HA 0.023 4.342 4.320 -0.003 0.000 0.206 139 K C 2.316 178.977 176.600 0.100 0.000 1.049 139 K CA 1.163 57.475 56.287 0.041 0.000 0.933 139 K CB -0.489 32.025 32.500 0.025 0.000 0.717 139 K HN 0.232 nan 8.250 nan 0.000 0.442 140 V N 1.902 121.846 119.914 0.050 0.000 2.343 140 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 140 V C 2.372 178.476 176.094 0.017 0.000 1.051 140 V CA 1.796 64.105 62.300 0.014 0.000 1.036 140 V CB -0.438 31.288 31.823 -0.161 0.000 0.654 140 V HN 0.324 nan 8.190 nan 0.000 0.451 141 K N -1.002 119.406 120.400 0.012 0.000 2.057 141 K HA -0.254 4.064 4.320 -0.003 0.000 0.206 141 K C 2.010 178.625 176.600 0.025 0.000 1.050 141 K CA 1.832 58.118 56.287 -0.001 0.000 0.935 141 K CB -0.351 32.148 32.500 -0.003 0.000 0.715 141 K HN 0.513 nan 8.250 nan 0.000 0.439 142 W N 1.537 122.768 121.300 -0.114 0.000 2.315 142 W HA -0.260 4.399 4.660 -0.003 0.000 0.323 142 W C 1.642 178.048 176.519 -0.188 0.000 1.233 142 W CA 2.227 59.480 57.345 -0.153 0.000 1.267 142 W CB -0.275 29.072 29.460 -0.188 0.000 1.160 142 W HN 0.040 nan 8.180 nan 0.000 0.474 143 I N 0.204 120.937 120.570 0.271 0.000 2.118 143 I HA -0.400 3.769 4.170 -0.003 0.000 0.241 143 I C 2.421 178.488 176.117 -0.082 0.000 1.070 143 I CA 1.677 63.033 61.300 0.093 0.000 1.327 143 I CB -0.910 37.169 38.000 0.132 0.000 1.034 143 I HN 0.055 nan 8.210 nan 0.000 0.405 144 L N 0.007 121.192 121.223 -0.063 0.000 2.083 144 L HA -0.229 4.109 4.340 -0.003 0.000 0.209 144 L C 1.954 178.738 176.870 -0.142 0.000 1.083 144 L CA 1.232 56.017 54.840 -0.091 0.000 0.752 144 L CB -0.653 41.360 42.059 -0.077 0.000 0.899 144 L HN 0.300 nan 8.230 nan 0.000 0.433 145 D N -0.700 119.582 120.400 -0.196 0.000 2.249 145 D HA -0.070 4.568 4.640 -0.003 0.000 0.205 145 D C 1.784 177.877 176.300 -0.345 0.000 0.962 145 D CA 0.750 54.607 54.000 -0.238 0.000 0.860 145 D CB 0.011 40.667 40.800 -0.241 0.000 0.955 145 D HN 0.305 nan 8.370 nan 0.000 0.505 146 N N -0.058 118.319 118.700 -0.539 0.000 2.368 146 N HA 0.019 4.757 4.740 -0.003 0.000 0.178 146 N C 0.053 175.287 175.510 -0.461 0.000 1.076 146 N CA 0.135 52.764 53.050 -0.700 0.000 0.889 146 N CB 1.600 39.149 38.487 -1.563 0.000 1.040 146 N HN -0.028 nan 8.380 nan 0.000 0.463 147 V N 2.729 122.444 119.914 -0.332 0.000 2.385 147 V HA 0.067 4.185 4.120 -0.003 0.000 0.269 147 V C 0.659 176.695 176.094 -0.097 0.000 1.043 147 V CA -0.875 61.326 62.300 -0.166 0.000 0.906 147 V CB 1.062 32.835 31.823 -0.084 0.000 0.995 147 V HN 0.179 nan 8.190 nan 0.000 0.467 148 E N 4.323 124.485 120.200 -0.064 0.000 2.868 148 E HA 0.075 4.423 4.350 -0.003 0.000 0.246 148 E C 1.323 177.909 176.600 -0.023 0.000 0.962 148 E CA 0.978 57.354 56.400 -0.040 0.000 0.955 148 E CB -0.128 29.562 29.700 -0.016 0.000 0.903 148 E HN 1.092 nan 8.360 nan 0.000 0.524 149 G N 2.971 111.754 108.800 -0.029 0.000 2.179 149 G HA2 -0.405 3.554 3.960 -0.003 0.000 0.260 149 G HA3 -0.405 3.554 3.960 -0.003 0.000 0.260 149 G C 0.908 175.796 174.900 -0.020 0.000 0.977 149 G CA 0.517 45.606 45.100 -0.018 0.000 0.641 149 G HN 0.842 nan 8.290 nan 0.000 0.533 150 A N 0.082 122.883 122.820 -0.032 0.000 1.898 150 A HA 0.164 4.482 4.320 -0.003 0.000 0.216 150 A C 2.206 179.763 177.584 -0.044 0.000 1.181 150 A CA 2.365 54.382 52.037 -0.034 0.000 0.620 150 A CB -0.392 18.581 19.000 -0.044 0.000 0.819 150 A HN 0.515 nan 8.150 nan 0.000 0.442 151 R N 0.287 120.755 120.500 -0.054 0.000 2.083 151 R HA -0.112 4.226 4.340 -0.003 0.000 0.237 151 R C 2.026 178.301 176.300 -0.042 0.000 1.137 151 R CA 2.023 58.091 56.100 -0.055 0.000 0.951 151 R CB -0.552 29.713 30.300 -0.059 0.000 0.851 151 R HN 0.716 nan 8.270 nan 0.000 0.434 152 E N 0.035 120.215 120.200 -0.033 0.000 2.058 152 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 152 E C 1.852 178.441 176.600 -0.018 0.000 0.997 152 E CA 1.638 58.025 56.400 -0.023 0.000 0.801 152 E CB -0.055 29.635 29.700 -0.017 0.000 0.746 152 E HN 0.362 nan 8.360 nan 0.000 0.450 153 K N 0.300 120.691 120.400 -0.015 0.000 2.148 153 K HA -0.056 4.262 4.320 -0.003 0.000 0.204 153 K C 2.140 178.724 176.600 -0.026 0.000 1.050 153 K CA 0.873 57.156 56.287 -0.007 0.000 0.942 153 K CB -0.042 32.459 32.500 0.002 0.000 0.724 153 K HN 0.036 nan 8.250 nan 0.000 0.446 154 A N 1.844 124.638 122.820 -0.043 0.000 1.855 154 A HA -0.192 4.127 4.320 -0.003 0.000 0.215 154 A C 2.201 179.751 177.584 -0.056 0.000 1.191 154 A CA 1.324 53.322 52.037 -0.064 0.000 0.613 154 A CB -0.342 18.615 19.000 -0.072 0.000 0.829 154 A HN 0.181 nan 8.150 nan 0.000 0.442 155 E N 1.228 121.402 120.200 -0.044 0.000 2.038 155 E HA -0.251 4.097 4.350 -0.003 0.000 0.195 155 E C 1.798 178.382 176.600 -0.027 0.000 1.000 155 E CA 1.946 58.324 56.400 -0.037 0.000 0.803 155 E CB -0.457 29.224 29.700 -0.032 0.000 0.750 155 E HN 0.762 nan 8.360 nan 0.000 0.448 156 N N -0.456 118.235 118.700 -0.016 0.000 2.381 156 N HA -0.063 4.675 4.740 -0.003 0.000 0.182 156 N C 1.209 176.720 175.510 0.003 0.000 1.025 156 N CA 1.805 54.853 53.050 -0.003 0.000 0.888 156 N CB -0.250 38.241 38.487 0.006 0.000 0.965 156 N HN 0.248 nan 8.380 nan 0.000 0.438 157 G N -0.905 107.888 108.800 -0.011 0.000 2.148 157 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.157 157 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.157 157 G C -0.053 174.834 174.900 -0.021 0.000 1.012 157 G CA 0.176 45.263 45.100 -0.022 0.000 0.677 157 G HN 0.322 nan 8.290 nan 0.000 0.506 158 D N 0.235 120.635 120.400 -0.000 0.000 2.347 158 D HA 0.177 4.815 4.640 -0.003 0.000 0.213 158 D C 1.413 177.650 176.300 -0.107 0.000 0.985 158 D CA 0.541 54.553 54.000 0.020 0.000 0.879 158 D CB 0.378 41.242 40.800 0.106 0.000 0.919 158 D HN 0.522 nan 8.370 nan 0.000 0.526 159 L N 0.695 121.820 121.223 -0.163 0.000 2.331 159 L HA 0.489 4.827 4.340 -0.003 0.000 0.275 159 L C -0.242 176.358 176.870 -0.449 0.000 1.022 159 L CA -0.721 53.950 54.840 -0.281 0.000 0.812 159 L CB 1.993 43.937 42.059 -0.191 0.000 1.257 159 L HN -0.288 nan 8.230 nan 0.000 0.435 160 L N 2.074 122.813 121.223 -0.807 0.000 2.370 160 L HA 0.553 4.891 4.340 -0.003 0.000 0.266 160 L C -0.953 175.259 176.870 -1.097 0.000 1.002 160 L CA -0.576 53.615 54.840 -1.081 0.000 0.818 160 L CB 2.446 43.411 42.059 -1.823 0.000 1.325 160 L HN 0.400 nan 8.230 nan 0.000 0.418 161 F N 0.827 120.336 119.950 -0.735 0.000 2.492 161 F HA 0.888 5.413 4.527 -0.003 0.000 0.327 161 F C -0.100 175.579 175.800 -0.202 0.000 1.079 161 F CA -0.469 57.279 58.000 -0.419 0.000 0.967 161 F CB 2.102 40.955 39.000 -0.245 0.000 1.169 161 F HN 0.371 nan 8.300 nan 0.000 0.472 162 G N 2.201 110.185 108.800 -1.360 0.000 2.732 162 G HA2 0.464 4.422 3.960 -0.003 0.000 0.296 162 G HA3 0.464 4.422 3.960 -0.003 0.000 0.296 162 G C -1.115 173.257 174.900 -0.880 0.000 1.448 162 G CA -0.393 44.075 45.100 -1.053 0.000 0.911 162 G HN 0.890 nan 8.290 nan 0.000 0.528 163 T N -0.092 114.136 114.554 -0.543 0.000 2.698 163 T HA 0.291 4.639 4.350 -0.003 0.000 0.295 163 T C 1.662 176.368 174.700 0.011 0.000 1.007 163 T CA -0.626 61.422 62.100 -0.087 0.000 0.980 163 T CB 0.711 69.625 68.868 0.076 0.000 1.036 163 T HN 0.211 nan 8.240 nan 0.000 0.526 164 I N 1.959 122.581 120.570 0.086 0.000 2.226 164 I HA -0.153 4.015 4.170 -0.003 0.000 0.245 164 I C 2.561 178.766 176.117 0.147 0.000 1.100 164 I CA 1.686 63.076 61.300 0.150 0.000 1.374 164 I CB -1.458 36.643 38.000 0.169 0.000 1.057 164 I HN 0.844 nan 8.210 nan 0.000 0.413 165 D N 0.601 121.050 120.400 0.081 0.000 2.133 165 D HA -0.229 4.410 4.640 -0.003 0.000 0.192 165 D C 1.786 178.101 176.300 0.025 0.000 1.001 165 D CA 2.280 56.301 54.000 0.035 0.000 0.844 165 D CB -0.988 39.800 40.800 -0.021 0.000 0.944 165 D HN 0.252 nan 8.370 nan 0.000 0.447 166 T N -0.116 114.464 114.554 0.043 0.000 2.708 166 T HA -0.157 4.191 4.350 -0.003 0.000 0.266 166 T C 1.553 176.373 174.700 0.201 0.000 1.037 166 T CA 1.149 63.308 62.100 0.099 0.000 1.146 166 T CB -0.733 68.178 68.868 0.073 0.000 0.865 166 T HN 0.412 nan 8.240 nan 0.000 0.435 167 W N 2.052 123.296 121.300 -0.093 0.000 2.317 167 W HA -0.171 4.487 4.660 -0.003 0.000 0.318 167 W C 1.702 178.036 176.519 -0.308 0.000 1.227 167 W CA 1.031 58.129 57.345 -0.412 0.000 1.269 167 W CB -0.467 28.759 29.460 -0.390 0.000 1.155 167 W HN 0.221 nan 8.180 nan 0.000 0.484 168 L N 0.311 121.421 121.223 -0.188 0.000 1.994 168 L HA -0.271 4.067 4.340 -0.003 0.000 0.208 168 L C 2.478 179.209 176.870 -0.231 0.000 1.071 168 L CA 1.433 56.121 54.840 -0.253 0.000 0.745 168 L CB -1.541 40.534 42.059 0.027 0.000 0.892 168 L HN -0.157 nan 8.230 nan 0.000 0.431 169 V N -1.024 118.835 119.914 -0.091 0.000 2.332 169 V HA -0.316 3.802 4.120 -0.003 0.000 0.248 169 V C 2.129 178.191 176.094 -0.055 0.000 1.055 169 V CA 2.144 64.412 62.300 -0.054 0.000 1.038 169 V CB -0.640 31.158 31.823 -0.041 0.000 0.651 169 V HN 0.583 nan 8.190 nan 0.000 0.450 170 W N 1.123 122.284 121.300 -0.232 0.000 2.333 170 W HA -0.168 4.490 4.660 -0.003 0.000 0.316 170 W C 2.564 178.813 176.519 -0.450 0.000 1.215 170 W CA 1.861 59.074 57.345 -0.219 0.000 1.278 170 W CB -0.119 29.286 29.460 -0.091 0.000 1.154 170 W HN 0.005 nan 8.180 nan 0.000 0.486 171 K N -0.087 119.942 120.400 -0.619 0.000 2.026 171 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 171 K C 1.944 178.099 176.600 -0.741 0.000 1.048 171 K CA 1.484 57.102 56.287 -1.114 0.000 0.929 171 K CB -1.454 29.596 32.500 -2.416 0.000 0.713 171 K HN 0.277 nan 8.250 nan 0.000 0.439 172 L N 1.828 122.758 121.223 -0.488 0.000 2.093 172 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 172 L C 1.943 178.774 176.870 -0.064 0.000 1.085 172 L CA 1.803 56.631 54.840 -0.020 0.000 0.755 172 L CB -0.595 41.523 42.059 0.099 0.000 0.904 172 L HN 0.197 nan 8.230 nan 0.000 0.435 173 S N -0.846 114.755 115.700 -0.164 0.000 2.650 173 S HA 0.244 4.712 4.470 -0.003 0.000 0.219 173 S C 1.320 175.761 174.600 -0.266 0.000 0.960 173 S CA 0.093 58.188 58.200 -0.175 0.000 0.925 173 S CB -0.899 62.225 63.200 -0.127 0.000 0.775 173 S HN 0.754 nan 8.310 nan 0.000 0.525 174 G N 2.363 110.966 108.800 -0.329 0.000 2.314 174 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.292 174 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.292 174 G C 0.358 174.957 174.900 -0.503 0.000 1.059 174 G CA 0.184 45.058 45.100 -0.377 0.000 0.982 174 G HN 0.582 nan 8.290 nan 0.000 0.505 175 K N -3.091 116.783 120.400 -0.877 0.000 3.472 175 K HA -0.344 3.974 4.320 -0.003 0.000 0.315 175 K C 2.084 178.394 176.600 -0.483 0.000 1.320 175 K CA 1.628 57.225 56.287 -1.150 0.000 0.962 175 K CB -1.859 30.116 32.500 -0.874 0.000 1.251 175 K HN 1.438 nan 8.250 nan 0.000 0.443 176 A N 0.810 123.451 122.820 -0.299 0.000 1.929 176 A HA 0.270 4.588 4.320 -0.003 0.000 0.216 176 A C 1.013 178.597 177.584 -0.000 0.000 1.176 176 A CA 1.426 53.395 52.037 -0.114 0.000 0.628 176 A CB 0.088 19.028 19.000 -0.100 0.000 0.816 176 A HN 0.488 nan 8.150 nan 0.000 0.444 177 A N -0.865 121.978 122.820 0.037 0.000 2.343 177 A HA 0.583 4.902 4.320 -0.003 0.000 0.308 177 A C -0.705 177.092 177.584 0.356 0.000 1.092 177 A CA -0.372 51.758 52.037 0.156 0.000 0.751 177 A CB 0.435 19.499 19.000 0.107 0.000 1.203 177 A HN 0.461 nan 8.150 nan 0.000 0.452 178 H N 3.420 122.640 119.070 0.250 0.000 2.736 178 H HA 0.545 5.099 4.556 -0.003 0.000 0.271 178 H C -1.295 174.115 175.328 0.136 0.000 1.184 178 H CA -0.439 55.779 56.048 0.284 0.000 1.378 178 H CB 0.349 30.290 29.762 0.297 0.000 1.428 178 H HN 0.722 nan 8.280 nan 0.000 0.500 179 I N 0.960 121.494 120.570 -0.060 0.000 3.174 179 I HA 0.634 4.803 4.170 -0.003 0.000 0.313 179 I C -0.858 175.126 176.117 -0.222 0.000 1.155 179 I CA -0.865 60.334 61.300 -0.169 0.000 0.977 179 I CB 2.282 40.164 38.000 -0.197 0.000 1.248 179 I HN 0.292 nan 8.210 nan 0.000 0.453 180 T N 0.594 115.001 114.554 -0.246 0.000 2.843 180 T HA 0.497 4.845 4.350 -0.003 0.000 0.302 180 T C -1.880 172.615 174.700 -0.343 0.000 1.232 180 T CA -0.466 61.486 62.100 -0.247 0.000 1.009 180 T CB 1.252 70.050 68.868 -0.116 0.000 1.254 180 T HN 1.060 nan 8.240 nan 0.000 0.504 181 D N 1.021 121.236 120.400 -0.309 0.000 2.437 181 D HA 0.216 4.854 4.640 -0.003 0.000 0.259 181 D C 0.819 176.882 176.300 -0.395 0.000 1.118 181 D CA -0.459 53.346 54.000 -0.325 0.000 1.017 181 D CB 0.456 41.176 40.800 -0.133 0.000 1.120 181 D HN 0.539 nan 8.370 nan 0.000 0.541 182 Y N 0.129 120.280 120.300 -0.248 0.000 2.165 182 Y HA -0.240 4.308 4.550 -0.003 0.000 0.286 182 Y C 2.940 178.652 175.900 -0.314 0.000 1.155 182 Y CA 2.033 59.919 58.100 -0.355 0.000 1.164 182 Y CB -0.751 37.588 38.460 -0.201 0.000 0.978 182 Y HN 0.520 nan 8.280 nan 0.000 0.513 183 S N -0.294 115.390 115.700 -0.027 0.000 2.355 183 S HA -0.174 4.295 4.470 -0.003 0.000 0.222 183 S C 1.894 176.452 174.600 -0.069 0.000 1.031 183 S CA 1.257 59.438 58.200 -0.032 0.000 0.993 183 S CB -0.583 62.629 63.200 0.021 0.000 0.859 183 S HN 0.429 nan 8.310 nan 0.000 0.453 184 N N 2.496 121.142 118.700 -0.090 0.000 2.120 184 N HA 0.036 4.775 4.740 -0.003 0.000 0.188 184 N C 2.073 177.532 175.510 -0.085 0.000 1.024 184 N CA 1.465 54.476 53.050 -0.065 0.000 0.852 184 N CB -0.853 37.606 38.487 -0.047 0.000 1.003 184 N HN 0.617 nan 8.380 nan 0.000 0.424 185 A N 1.149 123.805 122.820 -0.274 0.000 1.940 185 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 185 A C 2.329 179.737 177.584 -0.293 0.000 1.176 185 A CA 2.140 53.890 52.037 -0.478 0.000 0.631 185 A CB -0.869 17.316 19.000 -1.359 0.000 0.814 185 A HN 0.479 nan 8.150 nan 0.000 0.446 186 S N -0.750 114.823 115.700 -0.211 0.000 2.493 186 S HA -0.120 4.348 4.470 -0.003 0.000 0.243 186 S C 1.458 176.071 174.600 0.022 0.000 0.991 186 S CA 1.068 59.287 58.200 0.033 0.000 0.957 186 S CB -0.267 62.955 63.200 0.036 0.000 0.756 186 S HN 0.528 nan 8.310 nan 0.000 0.521 187 R N 1.144 121.659 120.500 0.024 0.000 2.362 187 R HA 0.186 4.524 4.340 -0.003 0.000 0.227 187 R C 1.696 178.077 176.300 0.136 0.000 0.905 187 R CA 0.960 57.088 56.100 0.047 0.000 1.067 187 R CB -0.924 29.406 30.300 0.049 0.000 1.078 187 R HN 0.766 nan 8.270 nan 0.000 0.516 188 T N -2.165 112.495 114.554 0.176 0.000 3.081 188 T HA 0.223 4.571 4.350 -0.003 0.000 0.255 188 T C 1.042 175.853 174.700 0.185 0.000 1.113 188 T CA -0.168 62.077 62.100 0.241 0.000 1.082 188 T CB 0.253 69.350 68.868 0.381 0.000 0.939 188 T HN 0.102 nan 8.240 nan 0.000 0.506 192 N N 6.537 124.897 118.700 -0.566 0.000 2.401 192 N HA 0.174 4.912 4.740 -0.003 0.000 0.255 192 N C 1.111 176.281 175.510 -0.566 0.000 1.110 192 N CA -0.061 52.743 53.050 -0.409 0.000 0.949 192 N CB 0.769 39.074 38.487 -0.303 0.000 1.110 192 N HN 0.814 nan 8.380 nan 0.000 0.490 193 I N 1.146 121.528 120.570 -0.312 0.000 3.001 193 I HA -0.045 4.123 4.170 -0.003 0.000 0.268 193 I C 0.884 176.836 176.117 -0.276 0.000 1.267 193 I CA 0.669 61.845 61.300 -0.206 0.000 1.472 193 I CB -0.171 37.757 38.000 -0.120 0.000 1.089 193 I HN 0.392 nan 8.210 nan 0.000 0.468 194 H N 1.702 120.729 119.070 -0.071 0.000 2.486 194 H HA 0.047 4.602 4.556 -0.003 0.000 0.287 194 H C 1.043 176.323 175.328 -0.080 0.000 1.010 194 H CA 1.406 57.414 56.048 -0.068 0.000 1.324 194 H CB 0.135 29.835 29.762 -0.102 0.000 1.446 194 H HN 0.610 nan 8.280 nan 0.000 0.537 195 D N 0.058 120.426 120.400 -0.053 0.000 2.398 195 D HA 0.019 4.657 4.640 -0.003 0.000 0.210 195 D C 0.648 176.862 176.300 -0.143 0.000 1.094 195 D CA -0.227 53.727 54.000 -0.078 0.000 0.839 195 D CB -0.258 40.495 40.800 -0.079 0.000 0.963 195 D HN 0.120 nan 8.370 nan 0.000 0.506 196 L N 0.519 121.592 121.223 -0.251 0.000 3.660 196 L HA -0.268 4.071 4.340 -0.003 0.000 0.440 196 L C -0.614 176.057 176.870 -0.332 0.000 1.262 196 L CA 0.960 55.648 54.840 -0.252 0.000 0.837 196 L CB -1.852 40.224 42.059 0.027 0.000 1.689 196 L HN 0.456 nan 8.230 nan 0.000 0.890 197 E N -2.208 117.518 120.200 -0.789 0.000 2.430 197 E HA 0.425 4.773 4.350 -0.003 0.000 0.279 197 E C -0.960 175.327 176.600 -0.522 0.000 1.003 197 E CA -1.199 54.933 56.400 -0.447 0.000 0.801 197 E CB 0.640 30.266 29.700 -0.124 0.000 1.313 197 E HN 0.152 nan 8.360 nan 0.000 0.459 198 W N 1.358 122.668 121.300 0.017 0.000 2.193 198 W HA 0.092 4.750 4.660 -0.003 0.000 0.338 198 W C 0.456 176.932 176.519 -0.072 0.000 1.310 198 W CA 0.126 57.504 57.345 0.054 0.000 1.243 198 W CB 0.480 29.999 29.460 0.098 0.000 1.165 198 W HN 0.364 nan 8.180 nan 0.000 0.566 199 D N 3.144 123.652 120.400 0.180 0.000 2.373 199 D HA 0.009 4.647 4.640 -0.003 0.000 0.227 199 D C 0.461 176.768 176.300 0.010 0.000 1.091 199 D CA -0.143 53.871 54.000 0.023 0.000 0.840 199 D CB 0.959 41.727 40.800 -0.054 0.000 1.060 199 D HN 0.402 nan 8.370 nan 0.000 0.502 200 D N 2.852 123.250 120.400 -0.004 0.000 2.182 200 D HA -0.159 4.480 4.640 -0.003 0.000 0.201 200 D C 1.341 177.599 176.300 -0.070 0.000 0.986 200 D CA 1.086 55.069 54.000 -0.028 0.000 0.847 200 D CB 0.423 41.210 40.800 -0.022 0.000 0.942 200 D HN 0.637 nan 8.370 nan 0.000 0.467 201 E N 0.069 120.210 120.200 -0.098 0.000 2.107 201 E HA -0.045 4.304 4.350 -0.003 0.000 0.191 201 E C 2.349 178.818 176.600 -0.217 0.000 0.982 201 E CA 0.309 56.620 56.400 -0.148 0.000 0.809 201 E CB 0.040 29.649 29.700 -0.153 0.000 0.756 201 E HN 0.274 nan 8.360 nan 0.000 0.459 202 L N 0.644 121.731 121.223 -0.227 0.000 2.093 202 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 202 L C 2.418 179.234 176.870 -0.089 0.000 1.085 202 L CA 0.736 55.419 54.840 -0.262 0.000 0.755 202 L CB -0.443 41.474 42.059 -0.237 0.000 0.904 202 L HN 0.164 nan 8.230 nan 0.000 0.435 203 L N -0.121 121.058 121.223 -0.073 0.000 2.046 203 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 203 L C 2.669 179.489 176.870 -0.083 0.000 1.077 203 L CA 1.503 56.297 54.840 -0.077 0.000 0.747 203 L CB -0.523 41.483 42.059 -0.088 0.000 0.896 203 L HN 0.361 nan 8.230 nan 0.000 0.432 204 E N 0.643 120.788 120.200 -0.093 0.000 2.077 204 E HA -0.214 4.135 4.350 -0.003 0.000 0.193 204 E C 2.386 178.926 176.600 -0.101 0.000 0.989 204 E CA 0.993 57.338 56.400 -0.091 0.000 0.800 204 E CB 0.006 29.650 29.700 -0.094 0.000 0.746 204 E HN 0.443 nan 8.360 nan 0.000 0.452 205 L N 0.450 121.589 121.223 -0.140 0.000 2.056 205 L HA -0.160 4.178 4.340 -0.003 0.000 0.207 205 L C 2.369 179.224 176.870 -0.025 0.000 1.078 205 L CA 0.806 55.553 54.840 -0.156 0.000 0.749 205 L CB -0.213 41.681 42.059 -0.275 0.000 0.901 205 L HN 0.244 nan 8.230 nan 0.000 0.433 206 L N -0.216 121.017 121.223 0.018 0.000 2.610 206 L HA -0.021 4.317 4.340 -0.003 0.000 0.232 206 L C 1.086 177.935 176.870 -0.034 0.000 1.149 206 L CA 0.572 55.422 54.840 0.016 0.000 0.872 206 L CB -0.792 41.282 42.059 0.026 0.000 0.992 206 L HN 0.512 nan 8.230 nan 0.000 0.447 207 T N -3.570 110.954 114.554 -0.050 0.000 4.096 207 T HA -0.185 4.163 4.350 -0.003 0.000 0.343 207 T C -0.060 174.592 174.700 -0.081 0.000 0.756 207 T CA 0.221 62.285 62.100 -0.061 0.000 1.914 207 T CB -2.809 66.028 68.868 -0.051 0.000 1.873 207 T HN 0.024 nan 8.240 nan 0.000 0.850 208 V N 2.069 121.922 119.914 -0.102 0.000 2.370 208 V HA 0.526 4.645 4.120 -0.003 0.000 0.279 208 V C -1.881 174.125 176.094 -0.147 0.000 1.029 208 V CA -1.923 60.291 62.300 -0.144 0.000 0.870 208 V CB 1.529 33.228 31.823 -0.206 0.000 0.984 208 V HN 0.292 nan 8.190 nan 0.000 0.451 209 P HA 0.225 nan 4.420 nan 0.000 0.276 209 P C 0.597 177.799 177.300 -0.164 0.000 1.235 209 P CA -0.347 62.677 63.100 -0.127 0.000 0.772 209 P CB 0.794 32.432 31.700 -0.104 0.000 0.871 210 K N 3.098 123.411 120.400 -0.147 0.000 2.147 210 K HA -0.128 4.191 4.320 -0.003 0.000 0.205 210 K C 0.835 177.335 176.600 -0.166 0.000 1.049 210 K CA 0.773 56.953 56.287 -0.179 0.000 0.936 210 K CB -0.146 32.289 32.500 -0.108 0.000 0.722 210 K HN 0.646 nan 8.250 nan 0.000 0.446 214 P HA 0.195 nan 4.420 nan 0.000 0.279 214 P C -1.275 176.096 177.300 0.118 0.000 1.276 214 P CA -0.417 62.441 63.100 -0.404 0.000 0.801 214 P CB 1.060 32.369 31.700 -0.653 0.000 1.127 215 E N -0.026 120.205 120.200 0.052 0.000 2.331 215 E HA 0.274 4.622 4.350 -0.003 0.000 0.272 215 E C -0.863 175.739 176.600 0.004 0.000 1.036 215 E CA -0.686 55.786 56.400 0.119 0.000 0.864 215 E CB 0.725 30.473 29.700 0.080 0.000 1.035 215 E HN 0.076 nan 8.360 nan 0.000 0.408 216 V N 5.340 125.208 119.914 -0.078 0.000 2.465 216 V HA 0.326 4.444 4.120 -0.003 0.000 0.279 216 V C 0.208 176.060 176.094 -0.403 0.000 1.045 216 V CA -0.428 61.657 62.300 -0.359 0.000 0.938 216 V CB 1.108 32.574 31.823 -0.596 0.000 0.986 216 V HN 0.636 nan 8.190 nan 0.000 0.467 217 K N 2.213 122.306 120.400 -0.511 0.000 2.372 217 K HA 0.805 5.123 4.320 -0.003 0.000 0.251 217 K C -0.057 176.191 176.600 -0.587 0.000 1.055 217 K CA -0.705 55.351 56.287 -0.384 0.000 0.879 217 K CB 2.079 34.577 32.500 -0.003 0.000 1.384 217 K HN 0.664 nan 8.250 nan 0.000 0.465 218 A N 0.351 123.078 122.820 -0.156 0.000 2.366 218 A HA 0.193 4.511 4.320 -0.003 0.000 0.250 218 A C 0.763 178.424 177.584 0.129 0.000 1.099 218 A CA 0.169 52.266 52.037 0.099 0.000 0.794 218 A CB -0.033 19.076 19.000 0.182 0.000 1.056 218 A HN 0.605 nan 8.150 nan 0.000 0.499 219 S N -0.449 115.341 115.700 0.149 0.000 2.558 219 S HA 0.132 4.600 4.470 -0.003 0.000 0.217 219 S C 0.705 175.353 174.600 0.079 0.000 0.975 219 S CA 0.821 59.094 58.200 0.123 0.000 0.912 219 S CB 0.017 63.252 63.200 0.059 0.000 0.776 219 S HN 0.724 nan 8.310 nan 0.000 0.526 220 S N 1.484 117.189 115.700 0.009 0.000 2.664 220 S HA 0.501 4.970 4.470 -0.003 0.000 0.262 220 S C -0.977 173.535 174.600 -0.146 0.000 1.229 220 S CA -0.562 57.592 58.200 -0.077 0.000 1.151 220 S CB 0.405 63.564 63.200 -0.068 0.000 1.054 220 S HN 0.456 nan 8.310 nan 0.000 0.483 221 E N 2.888 122.870 120.200 -0.362 0.000 2.401 221 E HA 0.274 4.622 4.350 -0.003 0.000 0.283 221 E C -1.729 174.399 176.600 -0.786 0.000 1.053 221 E CA -0.776 55.349 56.400 -0.458 0.000 0.842 221 E CB 1.008 30.494 29.700 -0.356 0.000 1.222 221 E HN 0.324 nan 8.360 nan 0.000 0.429 222 V N 4.876 124.513 119.914 -0.462 0.000 2.415 222 V HA 0.068 4.186 4.120 -0.003 0.000 0.267 222 V C 0.135 176.023 176.094 -0.344 0.000 1.042 222 V CA 0.409 62.483 62.300 -0.375 0.000 1.000 222 V CB -0.179 31.537 31.823 -0.179 0.000 1.015 222 V HN 0.656 nan 8.190 nan 0.000 0.478 223 Y N 3.456 123.735 120.300 -0.034 0.000 2.510 223 Y HA 0.481 5.029 4.550 -0.003 0.000 0.273 223 Y C 1.497 177.382 175.900 -0.025 0.000 1.119 223 Y CA 0.520 58.604 58.100 -0.026 0.000 1.286 223 Y CB 0.563 39.008 38.460 -0.024 0.000 1.061 223 Y HN 0.802 nan 8.280 nan 0.000 0.542 224 G N -0.346 108.504 108.800 0.084 0.000 2.351 224 G HA2 0.298 4.256 3.960 -0.003 0.000 0.279 224 G HA3 0.298 4.256 3.960 -0.003 0.000 0.279 224 G C -1.779 173.111 174.900 -0.016 0.000 1.297 224 G CA -1.147 43.970 45.100 0.028 0.000 0.886 224 G HN -0.086 nan 8.290 nan 0.000 0.493 225 K N 0.078 120.452 120.400 -0.045 0.000 2.477 225 K HA 0.620 4.939 4.320 -0.003 0.000 0.255 225 K C -0.106 176.434 176.600 -0.101 0.000 0.952 225 K CA -0.511 55.728 56.287 -0.079 0.000 0.826 225 K CB 2.140 34.594 32.500 -0.077 0.000 1.331 225 K HN 0.897 nan 8.250 nan 0.000 0.437 226 T N -0.343 114.131 114.554 -0.133 0.000 2.934 226 T HA 0.072 4.420 4.350 -0.003 0.000 0.306 226 T C 0.512 175.132 174.700 -0.133 0.000 1.042 226 T CA -0.572 61.455 62.100 -0.123 0.000 1.145 226 T CB 0.195 68.972 68.868 -0.151 0.000 0.982 226 T HN 0.403 nan 8.240 nan 0.000 0.544 227 I N 3.319 123.778 120.570 -0.184 0.000 2.692 227 I HA 0.097 4.265 4.170 -0.003 0.000 0.284 227 I C 1.427 177.321 176.117 -0.372 0.000 1.159 227 I CA -0.533 60.557 61.300 -0.351 0.000 1.423 227 I CB 0.533 38.187 38.000 -0.577 0.000 1.380 227 I HN 0.891 nan 8.210 nan 0.000 0.580 228 D N 6.146 126.344 120.400 -0.336 0.000 2.116 228 D HA -0.326 4.312 4.640 -0.003 0.000 0.193 228 D C 1.577 177.761 176.300 -0.192 0.000 0.998 228 D CA 2.465 56.353 54.000 -0.186 0.000 0.836 228 D CB -1.102 39.646 40.800 -0.086 0.000 0.951 228 D HN 0.769 nan 8.370 nan 0.000 0.449 229 Y N -1.138 119.057 120.300 -0.175 0.000 2.574 229 Y HA 0.153 4.701 4.550 -0.003 0.000 0.294 229 Y C 1.457 177.188 175.900 -0.281 0.000 1.142 229 Y CA 0.723 58.684 58.100 -0.232 0.000 1.314 229 Y CB -0.973 37.339 38.460 -0.248 0.000 0.991 229 Y HN 0.130 nan 8.280 nan 0.000 0.555 230 H N -1.689 117.288 119.070 -0.154 0.000 2.586 230 H HA 0.197 4.751 4.556 -0.003 0.000 0.273 230 H C -0.476 174.698 175.328 -0.257 0.000 0.997 230 H CA -0.161 55.815 56.048 -0.121 0.000 1.177 230 H CB 0.323 30.110 29.762 0.042 0.000 1.471 230 H HN 0.336 nan 8.280 nan 0.000 0.538 231 F N 0.464 120.167 119.950 -0.411 0.000 2.556 231 F HA 0.118 4.643 4.527 -0.003 0.000 0.384 231 F C -0.907 174.668 175.800 -0.376 0.000 1.493 231 F CA -0.787 56.891 58.000 -0.536 0.000 1.119 231 F CB -0.078 38.858 39.000 -0.106 0.000 1.280 231 F HN 0.027 nan 8.300 nan 0.000 0.525 232 Y N -0.672 119.582 120.300 -0.075 0.000 3.477 232 Y HA -0.173 4.375 4.550 -0.003 0.000 0.216 232 Y C 1.449 177.342 175.900 -0.012 0.000 1.296 232 Y CA 0.351 58.393 58.100 -0.096 0.000 1.535 232 Y CB -1.833 36.480 38.460 -0.246 0.000 1.482 232 Y HN 0.604 nan 8.280 nan 0.000 0.597 233 G N -1.637 107.191 108.800 0.046 0.000 2.162 233 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.260 233 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.260 233 G C 0.122 175.067 174.900 0.076 0.000 0.976 233 G CA 0.438 45.570 45.100 0.053 0.000 0.655 233 G HN 0.467 nan 8.290 nan 0.000 0.533 234 Q N 0.010 119.897 119.800 0.146 0.000 2.257 234 Q HA 0.566 4.905 4.340 -0.003 0.000 0.262 234 Q C -0.220 175.844 176.000 0.107 0.000 0.997 234 Q CA -0.401 55.503 55.803 0.169 0.000 0.873 234 Q CB 1.384 30.306 28.738 0.306 0.000 1.312 234 Q HN 0.564 nan 8.270 nan 0.000 0.450 235 E N 1.067 121.287 120.200 0.034 0.000 2.376 235 E HA 0.338 4.686 4.350 -0.003 0.000 0.236 235 E C -0.948 175.614 176.600 -0.064 0.000 0.962 235 E CA -0.241 56.139 56.400 -0.035 0.000 0.768 235 E CB 1.338 31.013 29.700 -0.041 0.000 1.236 235 E HN 0.158 nan 8.360 nan 0.000 0.431 236 V N 3.702 123.533 119.914 -0.139 0.000 2.481 236 V HA 0.276 4.395 4.120 -0.003 0.000 0.286 236 V C -2.161 173.818 176.094 -0.191 0.000 1.042 236 V CA -2.378 59.801 62.300 -0.201 0.000 0.928 236 V CB 1.366 32.940 31.823 -0.414 0.000 0.986 236 V HN 0.458 nan 8.190 nan 0.000 0.462 237 P HA 0.187 nan 4.420 nan 0.000 0.266 237 P C -0.504 176.723 177.300 -0.120 0.000 1.215 237 P CA 0.254 63.282 63.100 -0.120 0.000 0.763 237 P CB 0.158 31.791 31.700 -0.112 0.000 0.806 238 I N 2.805 123.334 120.570 -0.068 0.000 2.281 238 I HA 0.302 4.471 4.170 -0.003 0.000 0.293 238 I C 1.088 177.227 176.117 0.037 0.000 1.085 238 I CA 0.076 61.385 61.300 0.014 0.000 1.257 238 I CB 0.694 38.737 38.000 0.070 0.000 1.430 238 I HN 0.361 nan 8.210 nan 0.000 0.489 239 A N 4.841 127.649 122.820 -0.021 0.000 2.551 239 A HA 0.611 4.929 4.320 -0.003 0.000 0.252 239 A C 0.725 178.238 177.584 -0.119 0.000 1.199 239 A CA -0.031 51.897 52.037 -0.181 0.000 0.972 239 A CB 0.509 19.418 19.000 -0.152 0.000 1.153 239 A HN 0.673 nan 8.150 nan 0.000 0.559 240 G N -0.581 108.285 108.800 0.110 0.000 2.701 240 G HA2 0.543 4.501 3.960 -0.003 0.000 0.300 240 G HA3 0.543 4.501 3.960 -0.003 0.000 0.300 240 G C -1.690 173.357 174.900 0.246 0.000 1.410 240 G CA -0.379 44.805 45.100 0.141 0.000 1.014 240 G HN 0.415 nan 8.290 nan 0.000 0.509 241 V N 0.597 120.642 119.914 0.218 0.000 2.711 241 V HA 0.854 4.973 4.120 -0.003 0.000 0.304 241 V C -0.131 175.981 176.094 0.030 0.000 1.097 241 V CA -0.155 62.192 62.300 0.079 0.000 0.906 241 V CB 1.284 33.044 31.823 -0.104 0.000 1.015 241 V HN 1.550 nan 8.190 nan 0.000 0.427 242 A N 3.147 125.977 122.820 0.017 0.000 2.612 242 A HA 0.916 5.234 4.320 -0.003 0.000 0.293 242 A C -0.025 177.570 177.584 0.019 0.000 1.075 242 A CA -0.107 51.939 52.037 0.015 0.000 0.680 242 A CB 1.559 20.572 19.000 0.022 0.000 1.279 242 A HN 1.376 nan 8.150 nan 0.000 0.411 243 G N 0.128 108.934 108.800 0.010 0.000 2.491 243 G HA2 0.361 4.319 3.960 -0.003 0.000 0.238 243 G HA3 0.361 4.319 3.960 -0.003 0.000 0.238 243 G C 0.503 175.404 174.900 0.002 0.000 1.277 243 G CA 0.572 45.668 45.100 -0.007 0.000 0.851 243 G HN 0.904 nan 8.290 nan 0.000 0.573 244 D N 0.758 121.148 120.400 -0.016 0.000 2.123 244 D HA -0.188 4.451 4.640 -0.003 0.000 0.196 244 D C 1.860 178.161 176.300 0.001 0.000 0.992 244 D CA 1.237 55.244 54.000 0.012 0.000 0.833 244 D CB -0.189 40.627 40.800 0.027 0.000 0.954 244 D HN 0.351 nan 8.370 nan 0.000 0.455 245 Q N 0.043 119.788 119.800 -0.090 0.000 2.167 245 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 245 Q C 2.284 178.310 176.000 0.043 0.000 0.970 245 Q CA 1.185 56.953 55.803 -0.059 0.000 0.855 245 Q CB -0.363 28.246 28.738 -0.215 0.000 0.911 245 Q HN 0.488 nan 8.270 nan 0.000 0.438 246 Q N 0.442 120.275 119.800 0.055 0.000 2.079 246 Q HA -0.037 4.302 4.340 -0.003 0.000 0.200 246 Q C 2.080 178.196 176.000 0.193 0.000 0.974 246 Q CA 1.632 57.519 55.803 0.140 0.000 0.840 246 Q CB -0.446 28.369 28.738 0.127 0.000 0.898 246 Q HN 0.420 nan 8.270 nan 0.000 0.430 247 A N 0.855 123.754 122.820 0.132 0.000 1.892 247 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 247 A C 2.283 179.978 177.584 0.184 0.000 1.188 247 A CA 1.996 54.120 52.037 0.143 0.000 0.631 247 A CB -1.188 17.877 19.000 0.108 0.000 0.822 247 A HN 0.416 nan 8.150 nan 0.000 0.447 248 A N -0.957 121.951 122.820 0.146 0.000 1.972 248 A HA -0.018 4.301 4.320 -0.003 0.000 0.219 248 A C 2.144 179.798 177.584 0.117 0.000 1.169 248 A CA 1.705 53.824 52.037 0.136 0.000 0.635 248 A CB -0.549 18.526 19.000 0.126 0.000 0.810 248 A HN 0.654 nan 8.150 nan 0.000 0.446 249 L N -1.890 119.415 121.223 0.136 0.000 2.027 249 L HA -0.050 4.288 4.340 -0.003 0.000 0.206 249 L C 2.202 179.107 176.870 0.058 0.000 1.074 249 L CA 2.009 56.912 54.840 0.105 0.000 0.745 249 L CB -0.594 41.568 42.059 0.171 0.000 0.898 249 L HN 0.414 nan 8.230 nan 0.000 0.433 250 F N 0.153 120.115 119.950 0.021 0.000 2.134 250 F HA -0.089 4.437 4.527 -0.003 0.000 0.299 250 F C 2.184 177.900 175.800 -0.139 0.000 1.097 250 F CA 1.663 59.638 58.000 -0.042 0.000 1.264 250 F CB -0.672 38.298 39.000 -0.050 0.000 1.001 250 F HN 0.147 nan 8.300 nan 0.000 0.479 251 G N -1.125 107.727 108.800 0.086 0.000 2.509 251 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.218 251 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.218 251 G C 1.283 176.145 174.900 -0.063 0.000 1.124 251 G CA 0.256 45.361 45.100 0.009 0.000 0.776 251 G HN 0.330 nan 8.290 nan 0.000 0.547 252 Q N -0.375 119.351 119.800 -0.123 0.000 2.222 252 Q HA 0.396 4.734 4.340 -0.003 0.000 0.206 252 Q C 1.338 177.051 176.000 -0.477 0.000 0.877 252 Q CA 0.315 56.027 55.803 -0.151 0.000 0.958 252 Q CB 0.442 29.121 28.738 -0.099 0.000 1.075 252 Q HN 0.488 nan 8.270 nan 0.000 0.483 253 A N 0.001 122.357 122.820 -0.774 0.000 2.832 253 A HA -0.212 4.106 4.320 -0.003 0.000 0.280 253 A C 0.446 177.256 177.584 -1.290 0.000 1.464 253 A CA 0.613 51.812 52.037 -1.397 0.000 0.804 253 A CB -2.440 16.115 19.000 -0.742 0.000 1.020 253 A HN 0.474 nan 8.150 nan 0.000 0.563 254 C N 0.295 119.032 119.300 -0.937 0.000 2.484 254 C HA 0.463 4.921 4.460 -0.003 0.000 0.494 254 C C 1.409 176.231 174.990 -0.279 0.000 1.052 254 C CA 0.263 59.003 59.018 -0.464 0.000 1.307 254 C CB -2.285 25.322 27.740 -0.220 0.000 1.464 254 C HN 0.578 nan 8.230 nan 0.000 0.564 255 F N 0.370 120.282 119.950 -0.065 0.000 2.754 255 F HA 0.148 4.673 4.527 -0.003 0.000 0.297 255 F C 1.322 177.156 175.800 0.058 0.000 1.122 255 F CA 0.123 58.135 58.000 0.021 0.000 1.400 255 F CB 0.373 39.316 39.000 -0.096 0.000 1.117 255 F HN 0.406 nan 8.300 nan 0.000 0.587 256 E N -0.194 120.092 120.200 0.144 0.000 2.392 256 E HA 0.286 4.635 4.350 -0.003 0.000 0.269 256 E C -0.507 176.118 176.600 0.042 0.000 0.924 256 E CA -1.178 55.277 56.400 0.092 0.000 0.784 256 E CB 1.451 31.192 29.700 0.068 0.000 1.292 256 E HN -0.086 nan 8.360 nan 0.000 0.447 257 R N 0.560 121.080 120.500 0.034 0.000 2.494 257 R HA 0.024 4.363 4.340 -0.003 0.000 0.291 257 R C 0.606 176.908 176.300 0.004 0.000 0.953 257 R CA 1.704 57.816 56.100 0.020 0.000 1.098 257 R CB -0.465 29.845 30.300 0.017 0.000 0.911 257 R HN 0.803 nan 8.270 nan 0.000 0.407 258 G N 3.140 111.940 108.800 -0.000 0.000 2.241 258 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.244 258 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.244 258 G C -0.398 174.486 174.900 -0.028 0.000 0.998 258 G CA 0.205 45.297 45.100 -0.013 0.000 0.621 258 G HN 0.685 nan 8.290 nan 0.000 0.519 259 D N 0.900 121.280 120.400 -0.034 0.000 2.390 259 D HA 0.489 5.127 4.640 -0.003 0.000 0.249 259 D C 0.743 177.009 176.300 -0.056 0.000 1.144 259 D CA 0.910 54.867 54.000 -0.072 0.000 0.880 259 D CB 1.747 42.483 40.800 -0.107 0.000 1.182 259 D HN 1.080 nan 8.370 nan 0.000 0.451 260 V N -0.579 119.293 119.914 -0.069 0.000 2.925 260 V HA 0.874 4.993 4.120 -0.003 0.000 0.311 260 V C -0.805 175.261 176.094 -0.046 0.000 1.104 260 V CA -1.070 61.205 62.300 -0.041 0.000 0.954 260 V CB 2.200 34.006 31.823 -0.029 0.000 1.022 260 V HN 0.550 nan 8.190 nan 0.000 0.427 261 K N 1.637 122.028 120.400 -0.014 0.000 2.533 261 K HA 0.730 5.048 4.320 -0.003 0.000 0.272 261 K C -1.335 175.272 176.600 0.011 0.000 0.985 261 K CA -0.706 55.584 56.287 0.005 0.000 0.876 261 K CB 1.796 34.307 32.500 0.020 0.000 1.452 261 K HN 0.758 nan 8.250 nan 0.000 0.439 262 N N -0.528 118.175 118.700 0.006 0.000 2.284 262 N HA 0.510 5.249 4.740 -0.003 0.000 0.300 262 N C -1.604 173.864 175.510 -0.069 0.000 1.047 262 N CA -0.421 52.579 53.050 -0.083 0.000 0.821 262 N CB 2.209 40.551 38.487 -0.241 0.000 1.337 262 N HN 0.661 nan 8.380 nan 0.000 0.482 263 T N 2.975 117.495 114.554 -0.057 0.000 2.779 263 T HA 0.315 4.664 4.350 -0.003 0.000 0.280 263 T C -1.087 173.605 174.700 -0.014 0.000 0.987 263 T CA -0.111 62.030 62.100 0.069 0.000 0.966 263 T CB 0.187 69.168 68.868 0.189 0.000 0.933 263 T HN 0.306 nan 8.240 nan 0.000 0.442 264 Y N 2.176 122.555 120.300 0.131 0.000 2.717 264 Y HA 0.582 5.131 4.550 -0.003 0.000 0.329 264 Y C 0.899 176.889 175.900 0.149 0.000 1.017 264 Y CA -0.622 57.541 58.100 0.106 0.000 1.275 264 Y CB 0.879 39.373 38.460 0.056 0.000 1.109 264 Y HN 0.864 nan 8.280 nan 0.000 0.511 265 G N 0.300 109.289 108.800 0.315 0.000 3.286 265 G HA2 0.143 4.101 3.960 -0.003 0.000 0.166 265 G HA3 0.143 4.101 3.960 -0.003 0.000 0.166 265 G C 0.794 175.892 174.900 0.330 0.000 1.155 265 G CA -0.266 45.023 45.100 0.316 0.000 0.871 265 G HN 0.295 nan 8.290 nan 0.000 0.637 266 T N 0.439 115.234 114.554 0.402 0.000 2.684 266 T HA 0.095 4.443 4.350 -0.003 0.000 0.267 266 T C 1.318 176.296 174.700 0.464 0.000 1.036 266 T CA 1.544 63.908 62.100 0.439 0.000 1.148 266 T CB -0.514 68.680 68.868 0.544 0.000 0.863 266 T HN 0.654 nan 8.240 nan 0.000 0.436 267 G N -0.578 108.570 108.800 0.580 0.000 2.601 267 G HA2 0.579 4.537 3.960 -0.003 0.000 0.317 267 G HA3 0.579 4.537 3.960 -0.003 0.000 0.317 267 G C -0.510 174.319 174.900 -0.117 0.000 1.246 267 G CA -0.422 44.842 45.100 0.272 0.000 1.012 267 G HN 0.442 nan 8.290 nan 0.000 0.494 268 G N -0.979 107.420 108.800 -0.667 0.000 2.487 268 G HA2 0.636 4.595 3.960 -0.003 0.000 0.314 268 G HA3 0.636 4.595 3.960 -0.003 0.000 0.314 268 G C -1.243 173.139 174.900 -0.865 0.000 1.267 268 G CA -0.392 44.369 45.100 -0.566 0.000 0.937 268 G HN 0.322 nan 8.290 nan 0.000 0.481 274 T N 0.145 114.720 114.554 0.036 0.000 3.293 274 T HA 0.514 4.862 4.350 -0.003 0.000 0.276 274 T C 0.980 175.711 174.700 0.052 0.000 1.003 274 T CA 0.546 62.672 62.100 0.043 0.000 0.916 274 T CB -0.213 68.683 68.868 0.046 0.000 1.134 274 T HN 0.966 nan 8.240 nan 0.000 0.530 275 G N 3.009 111.834 108.800 0.041 0.000 2.566 275 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.280 275 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.280 275 G C 0.214 175.153 174.900 0.065 0.000 1.225 275 G CA 0.340 45.466 45.100 0.044 0.000 0.966 275 G HN 0.751 nan 8.290 nan 0.000 0.560 276 D N 0.857 121.306 120.400 0.082 0.000 2.395 276 D HA 0.246 4.884 4.640 -0.003 0.000 0.226 276 D C 0.498 176.944 176.300 0.243 0.000 1.146 276 D CA 0.302 54.386 54.000 0.140 0.000 0.830 276 D CB -0.038 40.802 40.800 0.067 0.000 0.958 276 D HN 0.626 nan 8.370 nan 0.000 0.501 277 K N 0.236 120.736 120.400 0.167 0.000 2.397 277 K HA 0.658 4.976 4.320 -0.003 0.000 0.253 277 K C -0.752 175.725 176.600 -0.206 0.000 0.932 277 K CA -1.023 55.245 56.287 -0.032 0.000 0.795 277 K CB 2.514 34.995 32.500 -0.033 0.000 1.159 277 K HN 0.053 nan 8.250 nan 0.000 0.424 278 A N 2.389 124.811 122.820 -0.664 0.000 2.440 278 A HA 0.376 4.695 4.320 -0.003 0.000 0.251 278 A C -0.160 177.298 177.584 -0.211 0.000 1.089 278 A CA -0.335 51.330 52.037 -0.619 0.000 0.779 278 A CB 0.319 18.849 19.000 -0.784 0.000 1.022 278 A HN 0.424 nan 8.150 nan 0.000 0.492 279 V N 3.865 123.718 119.914 -0.101 0.000 2.495 279 V HA 0.262 4.380 4.120 -0.003 0.000 0.298 279 V C 0.255 176.336 176.094 -0.022 0.000 1.031 279 V CA -0.789 61.484 62.300 -0.046 0.000 0.871 279 V CB 1.650 33.463 31.823 -0.017 0.000 0.988 279 V HN 0.982 nan 8.190 nan 0.000 0.432 280 K N 1.769 122.158 120.400 -0.019 0.000 2.168 280 K HA 0.534 4.852 4.320 -0.003 0.000 0.258 280 K C -0.019 176.586 176.600 0.008 0.000 1.010 280 K CA -0.128 56.155 56.287 -0.006 0.000 0.929 280 K CB 1.042 33.532 32.500 -0.016 0.000 0.998 280 K HN 0.658 nan 8.250 nan 0.000 0.479 281 S N 0.676 116.387 115.700 0.018 0.000 2.557 281 S HA 0.165 4.633 4.470 -0.003 0.000 0.291 281 S C 0.005 174.624 174.600 0.032 0.000 1.116 281 S CA -0.712 57.507 58.200 0.032 0.000 0.992 281 S CB 1.020 64.254 63.200 0.055 0.000 1.028 281 S HN 0.547 nan 8.310 nan 0.000 0.484 282 E N 2.659 122.878 120.200 0.031 0.000 2.415 282 E HA 0.150 4.498 4.350 -0.003 0.000 0.197 282 E C 0.554 177.182 176.600 0.048 0.000 1.007 282 E CA 0.279 56.698 56.400 0.033 0.000 0.890 282 E CB 0.238 29.952 29.700 0.023 0.000 0.891 282 E HN 0.525 nan 8.360 nan 0.000 0.496 283 S N 0.022 115.755 115.700 0.054 0.000 2.573 283 S HA 0.332 4.800 4.470 -0.003 0.000 0.244 283 S C 1.126 175.783 174.600 0.095 0.000 0.984 283 S CA 0.345 58.579 58.200 0.057 0.000 1.001 283 S CB 0.561 63.783 63.200 0.037 0.000 0.788 283 S HN 0.407 nan 8.310 nan 0.000 0.456 284 G N 1.015 109.909 108.800 0.156 0.000 2.141 284 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.242 284 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.242 284 G C -0.223 174.933 174.900 0.426 0.000 0.982 284 G CA -0.323 44.974 45.100 0.328 0.000 0.662 284 G HN 0.370 nan 8.290 nan 0.000 0.527 285 L N 0.235 121.603 121.223 0.242 0.000 2.421 285 L HA 0.692 5.030 4.340 -0.003 0.000 0.263 285 L C 1.076 178.065 176.870 0.199 0.000 1.122 285 L CA -0.695 54.288 54.840 0.240 0.000 0.804 285 L CB 0.954 43.100 42.059 0.145 0.000 1.150 285 L HN 0.127 nan 8.230 nan 0.000 0.457 286 L N 0.619 121.980 121.223 0.230 0.000 2.357 286 L HA 0.458 4.796 4.340 -0.003 0.000 0.273 286 L C 0.093 177.021 176.870 0.097 0.000 1.080 286 L CA -0.442 54.484 54.840 0.144 0.000 0.803 286 L CB 1.187 43.383 42.059 0.229 0.000 1.174 286 L HN 0.544 nan 8.230 nan 0.000 0.443 287 T N 0.925 115.503 114.554 0.041 0.000 2.749 287 T HA 0.414 4.762 4.350 -0.003 0.000 0.287 287 T C -0.054 174.673 174.700 0.046 0.000 0.970 287 T CA -0.196 61.928 62.100 0.039 0.000 0.980 287 T CB 1.375 70.247 68.868 0.007 0.000 0.924 287 T HN 0.646 nan 8.240 nan 0.000 0.456 288 T N 2.398 117.009 114.554 0.094 0.000 2.804 288 T HA 0.665 5.013 4.350 -0.003 0.000 0.290 288 T C -0.973 173.804 174.700 0.129 0.000 1.099 288 T CA -0.708 61.446 62.100 0.090 0.000 1.011 288 T CB 0.849 69.756 68.868 0.066 0.000 1.291 288 T HN 0.441 nan 8.240 nan 0.000 0.523 289 I N 2.576 123.161 120.570 0.025 0.000 2.342 289 I HA 0.403 4.571 4.170 -0.003 0.000 0.291 289 I C 1.345 177.393 176.117 -0.116 0.000 1.010 289 I CA -0.586 60.626 61.300 -0.146 0.000 1.308 289 I CB 1.621 39.505 38.000 -0.193 0.000 1.400 289 I HN 0.841 nan 8.210 nan 0.000 0.488 290 A N 7.185 129.874 122.820 -0.217 0.000 1.855 290 A HA 0.059 4.378 4.320 -0.003 0.000 0.213 290 A C 0.316 177.876 177.584 -0.040 0.000 1.195 290 A CA 1.408 53.342 52.037 -0.173 0.000 0.610 290 A CB -0.022 18.731 19.000 -0.411 0.000 0.837 290 A HN 0.787 nan 8.150 nan 0.000 0.444 291 Y N -5.207 115.086 120.300 -0.011 0.000 2.810 291 Y HA 0.539 5.088 4.550 -0.003 0.000 0.355 291 Y C -0.361 175.538 175.900 -0.002 0.000 1.211 291 Y CA -1.144 56.963 58.100 0.012 0.000 1.112 291 Y CB 0.330 38.809 38.460 0.032 0.000 1.383 291 Y HN 0.285 nan 8.280 nan 0.000 0.458 292 G N 1.443 110.432 108.800 0.314 0.000 2.644 292 G HA2 0.668 4.627 3.960 -0.003 0.000 0.300 292 G HA3 0.668 4.627 3.960 -0.003 0.000 0.300 292 G C -1.956 173.089 174.900 0.242 0.000 1.395 292 G CA -0.793 44.460 45.100 0.254 0.000 0.964 292 G HN 0.902 nan 8.290 nan 0.000 0.511 293 I N 1.441 122.143 120.570 0.220 0.000 2.827 293 I HA 0.328 4.496 4.170 -0.003 0.000 0.298 293 I C -0.810 175.374 176.117 0.112 0.000 1.235 293 I CA -0.670 60.713 61.300 0.138 0.000 1.021 293 I CB 2.277 40.334 38.000 0.094 0.000 1.259 293 I HN 0.554 nan 8.210 nan 0.000 0.427 294 D N 5.073 125.515 120.400 0.071 0.000 2.837 294 D HA -0.191 4.448 4.640 -0.003 0.000 0.230 294 D C 0.906 177.235 176.300 0.049 0.000 1.152 294 D CA 1.564 55.595 54.000 0.052 0.000 0.736 294 D CB -1.232 39.595 40.800 0.046 0.000 1.084 294 D HN 1.223 nan 8.370 nan 0.000 0.429 295 G N -1.139 107.696 108.800 0.057 0.000 2.189 295 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.267 295 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.267 295 G C 0.288 175.203 174.900 0.024 0.000 0.975 295 G CA 0.839 45.968 45.100 0.047 0.000 0.644 295 G HN 0.357 nan 8.290 nan 0.000 0.537 296 K N -0.064 120.352 120.400 0.027 0.000 2.203 296 K HA 0.698 5.016 4.320 -0.003 0.000 0.251 296 K C -0.289 176.270 176.600 -0.068 0.000 0.944 296 K CA -0.762 55.518 56.287 -0.010 0.000 0.829 296 K CB 2.534 35.050 32.500 0.027 0.000 1.125 296 K HN 0.108 nan 8.250 nan 0.000 0.430 297 V N 3.183 122.985 119.914 -0.187 0.000 2.357 297 V HA 0.259 4.377 4.120 -0.003 0.000 0.284 297 V C 0.117 175.963 176.094 -0.414 0.000 1.018 297 V CA -0.881 61.192 62.300 -0.378 0.000 0.841 297 V CB 1.093 32.553 31.823 -0.604 0.000 0.991 297 V HN 0.613 nan 8.190 nan 0.000 0.437 298 N N 3.099 121.514 118.700 -0.476 0.000 2.509 298 N HA 0.522 5.261 4.740 -0.003 0.000 0.287 298 N C -1.345 173.821 175.510 -0.572 0.000 1.121 298 N CA -0.372 52.396 53.050 -0.470 0.000 0.977 298 N CB 1.911 40.005 38.487 -0.654 0.000 1.167 298 N HN 0.486 nan 8.380 nan 0.000 0.476 299 Y N 0.119 120.301 120.300 -0.197 0.000 2.602 299 Y HA 0.643 5.191 4.550 -0.003 0.000 0.330 299 Y C 0.277 176.114 175.900 -0.105 0.000 1.114 299 Y CA -0.668 57.351 58.100 -0.135 0.000 1.182 299 Y CB 1.615 40.021 38.460 -0.091 0.000 1.305 299 Y HN 0.477 nan 8.280 nan 0.000 0.502 300 A N 0.937 123.826 122.820 0.115 0.000 2.587 300 A HA 0.765 5.083 4.320 -0.003 0.000 0.293 300 A C -1.992 175.646 177.584 0.089 0.000 1.087 300 A CA -0.782 51.300 52.037 0.075 0.000 0.692 300 A CB 1.236 20.270 19.000 0.057 0.000 1.291 300 A HN 0.689 nan 8.150 nan 0.000 0.407 301 L N 1.187 122.456 121.223 0.077 0.000 2.295 301 L HA 0.563 4.902 4.340 -0.003 0.000 0.285 301 L C 0.140 177.074 176.870 0.108 0.000 1.035 301 L CA -0.200 54.691 54.840 0.084 0.000 0.806 301 L CB 1.587 43.685 42.059 0.065 0.000 1.214 301 L HN 0.889 nan 8.230 nan 0.000 0.426 302 E N 2.039 122.328 120.200 0.148 0.000 2.222 302 E HA 0.561 4.909 4.350 -0.003 0.000 0.267 302 E C -0.752 175.991 176.600 0.239 0.000 0.884 302 E CA -0.770 55.748 56.400 0.196 0.000 0.764 302 E CB 2.102 31.946 29.700 0.241 0.000 1.169 302 E HN 0.662 nan 8.360 nan 0.000 0.413 303 G N 1.928 110.849 108.800 0.202 0.000 2.384 303 G HA2 0.376 4.335 3.960 -0.003 0.000 0.316 303 G HA3 0.376 4.335 3.960 -0.003 0.000 0.316 303 G C -0.866 174.136 174.900 0.169 0.000 1.160 303 G CA -0.459 44.739 45.100 0.162 0.000 0.936 303 G HN 0.340 nan 8.290 nan 0.000 0.455 304 S N 1.842 117.659 115.700 0.195 0.000 2.438 304 S HA 0.465 4.933 4.470 -0.003 0.000 0.316 304 S C -0.069 174.322 174.600 -0.348 0.000 1.084 304 S CA -0.340 57.941 58.200 0.135 0.000 1.107 304 S CB 0.895 64.449 63.200 0.589 0.000 0.981 304 S HN 0.490 nan 8.310 nan 0.000 0.466 305 I N 3.925 124.161 120.570 -0.557 0.000 2.355 305 I HA 0.283 4.451 4.170 -0.003 0.000 0.288 305 I C 0.065 175.964 176.117 -0.364 0.000 0.999 305 I CA -0.541 60.446 61.300 -0.521 0.000 1.163 305 I CB 1.021 38.797 38.000 -0.373 0.000 1.316 305 I HN 0.549 nan 8.210 nan 0.000 0.454 306 F N 5.133 124.989 119.950 -0.157 0.000 2.259 306 F HA 0.044 4.569 4.527 -0.003 0.000 0.298 306 F C 1.076 176.967 175.800 0.152 0.000 1.088 306 F CA 0.390 58.455 58.000 0.107 0.000 1.358 306 F CB -0.262 38.757 39.000 0.032 0.000 1.040 306 F HN 0.089 nan 8.300 nan 0.000 0.505 307 V N -0.112 119.895 119.914 0.156 0.000 2.357 307 V HA 0.320 4.438 4.120 -0.003 0.000 0.281 307 V C 0.282 176.402 176.094 0.043 0.000 1.015 307 V CA -0.238 62.121 62.300 0.099 0.000 0.827 307 V CB 1.164 32.947 31.823 -0.067 0.000 1.018 307 V HN 0.154 nan 8.190 nan 0.000 0.432 308 S N 4.304 120.068 115.700 0.107 0.000 3.026 308 S HA 0.239 4.707 4.470 -0.003 0.000 0.169 308 S C 1.934 176.632 174.600 0.163 0.000 0.680 308 S CA 0.972 59.235 58.200 0.105 0.000 0.826 308 S CB 0.084 63.339 63.200 0.091 0.000 0.779 308 S HN 0.783 nan 8.310 nan 0.000 0.664 309 G N 0.750 109.673 108.800 0.205 0.000 2.443 309 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.219 309 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.219 309 G C 1.619 176.649 174.900 0.217 0.000 1.131 309 G CA 1.194 46.415 45.100 0.201 0.000 0.775 309 G HN 0.559 nan 8.290 nan 0.000 0.547 310 S N 0.527 116.373 115.700 0.243 0.000 2.419 310 S HA 0.013 4.481 4.470 -0.003 0.000 0.235 310 S C 2.683 177.485 174.600 0.337 0.000 1.019 310 S CA 1.460 59.825 58.200 0.276 0.000 0.982 310 S CB -0.336 63.035 63.200 0.285 0.000 0.789 310 S HN 0.548 nan 8.310 nan 0.000 0.490 311 A N 1.434 124.427 122.820 0.289 0.000 1.902 311 A HA -0.027 4.291 4.320 -0.003 0.000 0.217 311 A C 2.011 179.839 177.584 0.406 0.000 1.181 311 A CA 1.507 53.760 52.037 0.359 0.000 0.623 311 A CB -0.670 18.438 19.000 0.180 0.000 0.818 311 A HN 0.649 nan 8.150 nan 0.000 0.443 312 I N -1.287 119.446 120.570 0.273 0.000 2.315 312 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 312 I C 2.648 178.887 176.117 0.202 0.000 1.117 312 I CA 1.498 62.926 61.300 0.213 0.000 1.404 312 I CB -0.383 37.710 38.000 0.154 0.000 1.071 312 I HN 0.292 nan 8.210 nan 0.000 0.419 313 Q N 0.206 120.141 119.800 0.225 0.000 2.224 313 Q HA -0.225 4.113 4.340 -0.003 0.000 0.203 313 Q C 1.795 177.924 176.000 0.215 0.000 0.970 313 Q CA 1.473 57.388 55.803 0.187 0.000 0.865 313 Q CB -0.340 28.509 28.738 0.184 0.000 0.922 313 Q HN 0.589 nan 8.270 nan 0.000 0.445 314 W N -0.002 121.361 121.300 0.105 0.000 2.381 314 W HA -0.123 4.536 4.660 -0.002 0.000 0.301 314 W C 1.094 177.638 176.519 0.042 0.000 1.205 314 W CA 1.293 58.668 57.345 0.050 0.000 1.285 314 W CB -0.282 29.236 29.460 0.097 0.000 1.133 314 W HN 0.144 nan 8.180 nan 0.000 0.521 315 L N 0.315 121.496 121.223 -0.069 0.000 2.079 315 L HA -0.218 4.121 4.340 -0.003 0.000 0.210 315 L C 2.799 179.525 176.870 -0.241 0.000 1.081 315 L CA 1.837 56.522 54.840 -0.259 0.000 0.752 315 L CB -1.036 40.990 42.059 -0.056 0.000 0.896 315 L HN 0.013 nan 8.230 nan 0.000 0.433 316 R N 0.100 120.535 120.500 -0.108 0.000 2.057 316 R HA -0.131 4.207 4.340 -0.003 0.000 0.229 316 R C 1.743 177.983 176.300 -0.099 0.000 1.136 316 R CA 1.801 57.853 56.100 -0.080 0.000 0.952 316 R CB 0.030 30.324 30.300 -0.011 0.000 0.848 316 R HN 0.297 nan 8.270 nan 0.000 0.430 317 D N -1.164 119.191 120.400 -0.074 0.000 2.201 317 D HA 0.026 4.664 4.640 -0.003 0.000 0.209 317 D C 1.560 177.802 176.300 -0.097 0.000 0.961 317 D CA 1.232 55.203 54.000 -0.048 0.000 0.861 317 D CB -0.214 40.608 40.800 0.037 0.000 0.997 317 D HN 0.420 nan 8.370 nan 0.000 0.486 318 G N 0.840 109.517 108.800 -0.206 0.000 2.518 318 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.213 318 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.213 318 G C 1.530 176.192 174.900 -0.397 0.000 1.226 318 G CA -0.007 44.920 45.100 -0.288 0.000 0.822 318 G HN 0.184 nan 8.290 nan 0.000 0.546 319 L N 0.189 121.000 121.223 -0.687 0.000 2.554 319 L HA 0.227 4.565 4.340 -0.003 0.000 0.226 319 L C 1.024 177.687 176.870 -0.344 0.000 1.137 319 L CA -0.126 54.401 54.840 -0.522 0.000 0.863 319 L CB -0.343 41.301 42.059 -0.693 0.000 0.985 319 L HN 0.217 nan 8.230 nan 0.000 0.451 323 N N 1.933 120.641 118.700 0.014 0.000 2.392 323 N HA 0.125 4.864 4.740 -0.003 0.000 0.177 323 N C 0.221 175.739 175.510 0.013 0.000 1.066 323 N CA 0.682 53.735 53.050 0.004 0.000 0.895 323 N CB 0.258 38.749 38.487 0.006 0.000 0.988 323 N HN 0.862 nan 8.380 nan 0.000 0.457 324 S N -2.641 113.077 115.700 0.030 0.000 2.579 324 S HA 0.746 5.214 4.470 -0.003 0.000 0.272 324 S C 0.543 175.173 174.600 0.051 0.000 1.141 324 S CA -0.489 57.732 58.200 0.036 0.000 0.843 324 S CB 1.367 64.587 63.200 0.034 0.000 1.122 324 S HN 0.133 nan 8.310 nan 0.000 0.468 325 A N 1.434 124.288 122.820 0.056 0.000 1.902 325 A HA 0.155 4.474 4.320 -0.003 0.000 0.217 325 A C -0.403 177.224 177.584 0.070 0.000 1.181 325 A CA 1.659 53.738 52.037 0.070 0.000 0.623 325 A CB -1.933 17.114 19.000 0.079 0.000 0.818 325 A HN 0.742 nan 8.150 nan 0.000 0.443 326 P HA -0.177 nan 4.420 nan 0.000 0.223 326 P C 1.205 178.539 177.300 0.056 0.000 1.151 326 P CA 1.481 64.614 63.100 0.055 0.000 0.787 326 P CB -0.305 31.421 31.700 0.043 0.000 0.788 327 Q N 0.325 120.166 119.800 0.067 0.000 2.482 327 Q HA -0.022 4.316 4.340 -0.003 0.000 0.209 327 Q C 1.870 177.968 176.000 0.165 0.000 0.961 327 Q CA 1.060 56.910 55.803 0.078 0.000 0.945 327 Q CB -0.715 28.073 28.738 0.084 0.000 1.012 327 Q HN 0.199 nan 8.270 nan 0.000 0.515 328 S N 0.786 116.579 115.700 0.155 0.000 2.382 328 S HA -0.289 4.179 4.470 -0.003 0.000 0.228 328 S C 1.866 176.535 174.600 0.115 0.000 1.027 328 S CA 1.200 59.504 58.200 0.172 0.000 0.991 328 S CB -0.354 62.906 63.200 0.099 0.000 0.823 328 S HN 0.614 nan 8.310 nan 0.000 0.469 329 E N 1.577 121.810 120.200 0.055 0.000 2.085 329 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 329 E C 2.181 178.731 176.600 -0.083 0.000 0.994 329 E CA 1.614 58.008 56.400 -0.010 0.000 0.801 329 E CB -0.312 29.414 29.700 0.042 0.000 0.743 329 E HN 0.829 nan 8.360 nan 0.000 0.453 330 S N -0.735 114.917 115.700 -0.081 0.000 2.383 330 S HA -0.184 4.284 4.470 -0.003 0.000 0.227 330 S C 1.877 176.342 174.600 -0.226 0.000 1.026 330 S CA 0.986 59.082 58.200 -0.173 0.000 0.981 330 S CB -0.697 62.364 63.200 -0.232 0.000 0.818 330 S HN 0.388 nan 8.310 nan 0.000 0.472 331 Y N 2.183 122.403 120.300 -0.133 0.000 2.163 331 Y HA 0.080 4.629 4.550 -0.003 0.000 0.288 331 Y C 3.065 178.830 175.900 -0.225 0.000 1.136 331 Y CA 0.936 58.945 58.100 -0.152 0.000 1.147 331 Y CB -0.777 37.613 38.460 -0.118 0.000 0.987 331 Y HN 0.398 nan 8.280 nan 0.000 0.509 332 A N -0.376 122.359 122.820 -0.141 0.000 1.969 332 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 332 A C 2.150 179.414 177.584 -0.533 0.000 1.169 332 A CA 2.069 53.846 52.037 -0.433 0.000 0.635 332 A CB -1.192 17.347 19.000 -0.768 0.000 0.810 332 A HN 0.496 nan 8.150 nan 0.000 0.445 333 T N -3.444 110.870 114.554 -0.399 0.000 3.107 333 T HA 0.102 4.450 4.350 -0.003 0.000 0.249 333 T C 1.619 176.228 174.700 -0.152 0.000 1.096 333 T CA 0.646 62.590 62.100 -0.260 0.000 1.012 333 T CB -0.121 68.660 68.868 -0.145 0.000 0.977 333 T HN 0.493 nan 8.240 nan 0.000 0.527 334 R N 0.478 120.882 120.500 -0.160 0.000 2.153 334 R HA 0.200 4.538 4.340 -0.003 0.000 0.218 334 R C 0.102 176.337 176.300 -0.108 0.000 1.072 334 R CA 0.392 56.417 56.100 -0.124 0.000 0.990 334 R CB 0.042 30.260 30.300 -0.137 0.000 0.889 334 R HN 0.300 nan 8.270 nan 0.000 0.452 335 V N 0.774 120.607 119.914 -0.135 0.000 2.850 335 V HA 0.119 4.238 4.120 -0.003 0.000 0.315 335 V C -0.098 175.967 176.094 -0.048 0.000 1.064 335 V CA -0.551 61.689 62.300 -0.101 0.000 0.979 335 V CB 1.953 33.654 31.823 -0.203 0.000 1.039 335 V HN 0.160 nan 8.190 nan 0.000 0.452 336 D N 1.053 121.463 120.400 0.016 0.000 2.349 336 D HA 0.192 4.830 4.640 -0.003 0.000 0.214 336 D C 0.501 176.846 176.300 0.075 0.000 1.063 336 D CA 0.687 54.715 54.000 0.046 0.000 0.847 336 D CB 0.816 41.649 40.800 0.055 0.000 0.933 336 D HN 0.628 nan 8.370 nan 0.000 0.513 337 S N -1.659 114.090 115.700 0.080 0.000 2.663 337 S HA 0.121 4.589 4.470 -0.003 0.000 0.264 337 S C 0.477 175.147 174.600 0.117 0.000 1.112 337 S CA -0.217 58.035 58.200 0.088 0.000 0.823 337 S CB 0.869 64.126 63.200 0.095 0.000 1.111 337 S HN -0.082 nan 8.310 nan 0.000 0.476 338 T N -1.533 113.060 114.554 0.064 0.000 3.107 338 T HA 0.299 4.647 4.350 -0.003 0.000 0.249 338 T C -0.051 174.645 174.700 -0.006 0.000 1.096 338 T CA 0.700 62.840 62.100 0.067 0.000 1.012 338 T CB -0.638 68.196 68.868 -0.056 0.000 0.977 338 T HN 0.835 nan 8.240 nan 0.000 0.527 339 E N 0.728 120.917 120.200 -0.018 0.000 2.297 339 E HA -0.215 4.133 4.350 -0.003 0.000 0.228 339 E C 1.093 177.654 176.600 -0.064 0.000 1.213 339 E CA 0.939 57.294 56.400 -0.074 0.000 0.712 339 E CB -2.165 27.400 29.700 -0.225 0.000 1.202 339 E HN 1.073 nan 8.360 nan 0.000 0.376 340 G N -1.971 106.801 108.800 -0.047 0.000 2.179 340 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.260 340 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.260 340 G C 0.406 175.282 174.900 -0.041 0.000 0.977 340 G CA 0.167 45.259 45.100 -0.013 0.000 0.641 340 G HN 0.387 nan 8.290 nan 0.000 0.533 341 V N 0.450 120.296 119.914 -0.115 0.000 2.546 341 V HA 0.645 4.763 4.120 -0.003 0.000 0.284 341 V C 0.004 175.982 176.094 -0.194 0.000 1.050 341 V CA -0.235 62.034 62.300 -0.051 0.000 0.981 341 V CB 1.007 32.826 31.823 -0.006 0.000 0.990 341 V HN 0.246 nan 8.190 nan 0.000 0.474 342 Y N 2.123 122.511 120.300 0.146 0.000 2.457 342 Y HA 0.629 5.178 4.550 -0.003 0.000 0.343 342 Y C -0.260 175.747 175.900 0.178 0.000 0.994 342 Y CA -0.827 57.399 58.100 0.211 0.000 1.031 342 Y CB 2.351 40.918 38.460 0.178 0.000 1.246 342 Y HN 0.316 nan 8.280 nan 0.000 0.449 343 V N 4.128 124.257 119.914 0.357 0.000 2.444 343 V HA 0.419 4.537 4.120 -0.003 0.000 0.294 343 V C -0.861 175.412 176.094 0.298 0.000 1.022 343 V CA -0.872 61.540 62.300 0.186 0.000 0.850 343 V CB 1.677 33.522 31.823 0.035 0.000 0.992 343 V HN 0.530 nan 8.190 nan 0.000 0.426 344 V N 8.008 128.007 119.914 0.140 0.000 2.275 344 V HA 0.312 4.430 4.120 -0.003 0.000 0.272 344 V C -1.894 174.128 176.094 -0.120 0.000 1.028 344 V CA -1.438 60.892 62.300 0.050 0.000 0.810 344 V CB 1.697 33.407 31.823 -0.187 0.000 1.043 344 V HN 0.769 nan 8.190 nan 0.000 0.453 345 P HA 0.175 nan 4.420 nan 0.000 0.225 345 P C 0.419 177.260 177.300 -0.765 0.000 1.768 345 P CA -0.071 62.553 63.100 -0.794 0.000 0.943 345 P CB 0.365 31.622 31.700 -0.738 0.000 1.936 346 A N 0.354 122.922 122.820 -0.421 0.000 2.810 346 A HA 0.160 4.479 4.320 -0.003 0.000 0.247 346 A C 1.184 178.716 177.584 -0.087 0.000 1.576 346 A CA -0.512 51.401 52.037 -0.207 0.000 1.294 346 A CB -1.775 17.154 19.000 -0.119 0.000 0.976 346 A HN 0.271 nan 8.150 nan 0.000 0.631 347 F N -0.253 119.632 119.950 -0.110 0.000 2.250 347 F HA -0.139 4.387 4.527 -0.003 0.000 0.301 347 F C 1.495 177.245 175.800 -0.083 0.000 1.077 347 F CA 1.089 58.990 58.000 -0.165 0.000 1.348 347 F CB 0.202 39.039 39.000 -0.272 0.000 1.040 347 F HN 0.340 nan 8.300 nan 0.000 0.509 348 V N -2.256 117.751 119.914 0.154 0.000 2.711 348 V HA 0.771 4.889 4.120 -0.003 0.000 0.335 348 V C 0.229 176.448 176.094 0.207 0.000 1.235 348 V CA -0.284 62.079 62.300 0.105 0.000 1.250 348 V CB -0.249 31.555 31.823 -0.032 0.000 1.469 348 V HN 0.393 nan 8.190 nan 0.000 0.646 349 G N 0.998 109.904 108.800 0.178 0.000 2.725 349 G HA2 -0.121 3.838 3.960 -0.003 0.000 0.220 349 G HA3 -0.121 3.838 3.960 -0.003 0.000 0.220 349 G C -0.964 174.001 174.900 0.108 0.000 1.357 349 G CA -0.262 44.944 45.100 0.178 0.000 0.866 349 G HN 0.731 nan 8.290 nan 0.000 0.548 350 L N 1.315 122.523 121.223 -0.025 0.000 2.333 350 L HA 0.659 4.997 4.340 -0.003 0.000 0.280 350 L C 1.457 177.939 176.870 -0.648 0.000 1.004 350 L CA -0.173 54.497 54.840 -0.283 0.000 0.820 350 L CB 1.532 43.494 42.059 -0.161 0.000 1.247 350 L HN 1.067 nan 8.230 nan 0.000 0.416 351 G N 1.545 109.572 108.800 -1.288 0.000 2.873 351 G HA2 0.122 4.080 3.960 -0.003 0.000 0.170 351 G HA3 0.122 4.080 3.960 -0.003 0.000 0.170 351 G C -0.113 173.838 174.900 -1.582 0.000 1.608 351 G CA -0.261 43.670 45.100 -1.948 0.000 1.084 351 G HN 0.452 nan 8.290 nan 0.000 0.563 352 T N 2.592 116.447 114.554 -1.165 0.000 2.902 352 T HA 0.271 4.620 4.350 -0.003 0.000 0.301 352 T C -1.358 173.043 174.700 -0.499 0.000 1.012 352 T CA -0.187 61.595 62.100 -0.530 0.000 1.151 352 T CB 1.616 70.416 68.868 -0.113 0.000 0.946 352 T HN 0.318 nan 8.240 nan 0.000 0.542 353 P HA 0.120 nan 4.420 nan 0.000 0.261 353 P C 0.332 177.444 177.300 -0.314 0.000 1.268 353 P CA 0.212 63.087 63.100 -0.374 0.000 0.833 353 P CB 0.182 31.675 31.700 -0.345 0.000 1.231 354 Y N -1.543 118.649 120.300 -0.180 0.000 2.243 354 Y HA 0.052 4.601 4.550 -0.003 0.000 0.293 354 Y C 0.784 176.702 175.900 0.030 0.000 1.124 354 Y CA 0.087 58.133 58.100 -0.089 0.000 1.159 354 Y CB -1.361 37.008 38.460 -0.150 0.000 1.008 354 Y HN -0.150 nan 8.280 nan 0.000 0.527 355 W N 1.651 123.051 121.300 0.166 0.000 6.562 355 W HA -0.235 4.424 4.660 -0.003 0.000 0.418 355 W C -0.482 176.131 176.519 0.157 0.000 1.645 355 W CA 0.576 58.018 57.345 0.162 0.000 1.086 355 W CB -1.097 28.463 29.460 0.167 0.000 2.865 355 W HN 0.092 nan 8.180 nan 0.000 1.517 356 D N -0.233 120.297 120.400 0.216 0.000 2.464 356 D HA 0.345 4.983 4.640 -0.003 0.000 0.243 356 D C 0.857 177.252 176.300 0.159 0.000 1.104 356 D CA -0.152 53.946 54.000 0.164 0.000 0.883 356 D CB 1.145 41.990 40.800 0.074 0.000 1.050 356 D HN -0.062 nan 8.370 nan 0.000 0.524 357 S N 2.553 118.377 115.700 0.207 0.000 2.453 357 S HA -0.126 4.342 4.470 -0.003 0.000 0.231 357 S C 1.372 176.054 174.600 0.136 0.000 1.005 357 S CA 0.562 58.882 58.200 0.201 0.000 0.949 357 S CB 0.220 63.537 63.200 0.196 0.000 0.774 357 S HN 0.517 nan 8.310 nan 0.000 0.510 358 E N 1.290 121.552 120.200 0.103 0.000 2.481 358 E HA 0.392 4.741 4.350 -0.003 0.000 0.198 358 E C 0.400 177.040 176.600 0.066 0.000 1.027 358 E CA -0.167 56.279 56.400 0.077 0.000 0.900 358 E CB 0.070 29.803 29.700 0.054 0.000 0.993 358 E HN 0.374 nan 8.360 nan 0.000 0.482 359 A N 1.127 123.984 122.820 0.061 0.000 2.462 359 A HA 0.454 4.772 4.320 -0.003 0.000 0.243 359 A C 0.118 177.747 177.584 0.075 0.000 1.076 359 A CA -0.186 51.882 52.037 0.051 0.000 0.773 359 A CB 0.348 19.341 19.000 -0.012 0.000 1.010 359 A HN 0.076 nan 8.150 nan 0.000 0.493 360 R N 0.728 121.293 120.500 0.109 0.000 2.939 360 R HA 0.564 4.902 4.340 -0.003 0.000 0.254 360 R C 0.523 176.853 176.300 0.050 0.000 1.123 360 R CA -0.275 55.889 56.100 0.106 0.000 1.020 360 R CB 0.960 31.353 30.300 0.154 0.000 1.206 360 R HN 0.882 nan 8.270 nan 0.000 0.491 361 G N -0.212 108.624 108.800 0.060 0.000 2.441 361 G HA2 0.447 4.406 3.960 -0.003 0.000 0.243 361 G HA3 0.447 4.406 3.960 -0.003 0.000 0.243 361 G C -0.756 174.105 174.900 -0.065 0.000 1.281 361 G CA 0.191 45.276 45.100 -0.025 0.000 0.854 361 G HN 0.581 nan 8.290 nan 0.000 0.560 362 A N 1.314 124.069 122.820 -0.109 0.000 2.594 362 A HA 0.814 5.133 4.320 -0.003 0.000 0.291 362 A C -0.910 176.516 177.584 -0.264 0.000 1.105 362 A CA -0.671 51.220 52.037 -0.242 0.000 0.694 362 A CB 1.369 20.217 19.000 -0.253 0.000 1.291 362 A HN 0.709 nan 8.150 nan 0.000 0.410 363 I N 0.129 120.375 120.570 -0.539 0.000 2.686 363 I HA 0.620 4.789 4.170 -0.003 0.000 0.295 363 I C -1.460 174.235 176.117 -0.703 0.000 1.114 363 I CA -0.284 60.801 61.300 -0.359 0.000 1.038 363 I CB 2.151 40.028 38.000 -0.206 0.000 1.238 363 I HN 0.604 nan 8.210 nan 0.000 0.420 364 F N 1.295 121.247 119.950 0.003 0.000 2.620 364 F HA 0.646 5.171 4.527 -0.003 0.000 0.320 364 F C 0.946 176.784 175.800 0.064 0.000 1.069 364 F CA -0.560 57.452 58.000 0.020 0.000 0.953 364 F CB 2.027 41.027 39.000 0.001 0.000 1.322 364 F HN 0.627 nan 8.300 nan 0.000 0.479 365 G N 1.221 110.170 108.800 0.247 0.000 2.137 365 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.237 365 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.237 365 G C -0.429 174.518 174.900 0.079 0.000 1.002 365 G CA -0.422 44.774 45.100 0.160 0.000 0.702 365 G HN 0.515 nan 8.290 nan 0.000 0.515 366 L N 1.370 122.629 121.223 0.061 0.000 2.380 366 L HA 0.610 4.948 4.340 -0.003 0.000 0.273 366 L C 1.160 178.044 176.870 0.024 0.000 1.138 366 L CA 0.482 55.347 54.840 0.041 0.000 0.832 366 L CB 1.068 43.154 42.059 0.044 0.000 1.124 366 L HN 0.462 nan 8.230 nan 0.000 0.454 367 T N -1.189 113.370 114.554 0.008 0.000 2.838 367 T HA 0.347 4.696 4.350 -0.003 0.000 0.292 367 T C 0.565 175.264 174.700 -0.002 0.000 1.113 367 T CA -0.944 61.155 62.100 -0.002 0.000 1.008 367 T CB 1.849 70.708 68.868 -0.015 0.000 1.259 367 T HN 0.419 nan 8.240 nan 0.000 0.520 368 R N 0.639 121.138 120.500 -0.002 0.000 2.159 368 R HA 0.118 4.456 4.340 -0.003 0.000 0.237 368 R C 2.152 178.455 176.300 0.005 0.000 1.131 368 R CA 1.989 58.090 56.100 0.003 0.000 0.982 368 R CB -1.127 29.174 30.300 0.002 0.000 0.868 368 R HN 0.867 nan 8.270 nan 0.000 0.453 369 G N -1.172 107.622 108.800 -0.009 0.000 3.026 369 G HA2 -0.038 3.921 3.960 -0.003 0.000 0.208 369 G HA3 -0.038 3.921 3.960 -0.003 0.000 0.208 369 G C -0.211 174.682 174.900 -0.012 0.000 1.169 369 G CA 0.049 45.146 45.100 -0.006 0.000 0.788 369 G HN 0.231 nan 8.290 nan 0.000 0.533 370 T N 1.937 116.486 114.554 -0.009 0.000 2.769 370 T HA 0.270 4.618 4.350 -0.003 0.000 0.293 370 T C 0.168 174.992 174.700 0.205 0.000 0.931 370 T CA 0.288 62.424 62.100 0.061 0.000 1.139 370 T CB 1.051 69.963 68.868 0.075 0.000 0.881 370 T HN 0.383 nan 8.240 nan 0.000 0.532 371 E N 1.986 122.454 120.200 0.446 0.000 2.285 371 E HA 0.307 4.655 4.350 -0.003 0.000 0.254 371 E C 1.209 177.878 176.600 0.115 0.000 1.011 371 E CA -0.975 55.544 56.400 0.198 0.000 0.873 371 E CB 1.222 30.996 29.700 0.122 0.000 1.229 371 E HN 0.428 nan 8.360 nan 0.000 0.422 372 K N 0.707 121.091 120.400 -0.026 0.000 2.074 372 K HA -0.262 4.057 4.320 -0.003 0.000 0.209 372 K C 1.545 178.115 176.600 -0.050 0.000 1.048 372 K CA 1.838 58.052 56.287 -0.123 0.000 0.926 372 K CB 0.073 32.462 32.500 -0.186 0.000 0.713 372 K HN 0.325 nan 8.250 nan 0.000 0.444 373 E N -0.199 119.963 120.200 -0.063 0.000 2.038 373 E HA -0.195 4.153 4.350 -0.003 0.000 0.195 373 E C 1.831 178.346 176.600 -0.142 0.000 1.000 373 E CA 2.063 58.398 56.400 -0.108 0.000 0.803 373 E CB -0.338 29.219 29.700 -0.237 0.000 0.750 373 E HN 0.542 nan 8.360 nan 0.000 0.448 374 H N -1.159 117.942 119.070 0.052 0.000 2.321 374 H HA -0.078 4.477 4.556 -0.003 0.000 0.300 374 H C 1.830 177.207 175.328 0.081 0.000 1.087 374 H CA 1.418 57.490 56.048 0.040 0.000 1.319 374 H CB -0.362 29.427 29.762 0.045 0.000 1.379 374 H HN 0.165 nan 8.280 nan 0.000 0.501 375 F N 0.845 120.843 119.950 0.081 0.000 2.134 375 F HA -0.173 4.353 4.527 -0.003 0.000 0.299 375 F C 2.085 177.892 175.800 0.013 0.000 1.097 375 F CA 1.266 59.293 58.000 0.045 0.000 1.264 375 F CB -0.148 38.861 39.000 0.014 0.000 1.001 375 F HN 0.038 nan 8.300 nan 0.000 0.479 376 I N -0.035 120.706 120.570 0.285 0.000 2.252 376 I HA -0.257 3.911 4.170 -0.003 0.000 0.245 376 I C 2.628 178.764 176.117 0.031 0.000 1.102 376 I CA 1.191 62.570 61.300 0.131 0.000 1.385 376 I CB -0.494 37.501 38.000 -0.009 0.000 1.064 376 I HN 0.074 nan 8.210 nan 0.000 0.414 377 R N 1.217 121.698 120.500 -0.031 0.000 2.083 377 R HA -0.221 4.117 4.340 -0.003 0.000 0.237 377 R C 2.352 178.624 176.300 -0.046 0.000 1.137 377 R CA 1.832 57.859 56.100 -0.121 0.000 0.951 377 R CB -0.315 29.884 30.300 -0.169 0.000 0.851 377 R HN 0.363 nan 8.270 nan 0.000 0.434 378 A N -0.222 122.585 122.820 -0.021 0.000 1.978 378 A HA -0.146 4.173 4.320 -0.003 0.000 0.220 378 A C 2.115 179.727 177.584 0.047 0.000 1.170 378 A CA 2.043 54.079 52.037 -0.002 0.000 0.636 378 A CB -0.725 18.259 19.000 -0.027 0.000 0.810 378 A HN 0.491 nan 8.150 nan 0.000 0.448 379 T N 0.549 115.121 114.554 0.029 0.000 2.737 379 T HA -0.047 4.301 4.350 -0.003 0.000 0.265 379 T C 1.807 176.563 174.700 0.093 0.000 1.038 379 T CA 1.388 63.538 62.100 0.083 0.000 1.144 379 T CB -0.371 68.574 68.868 0.127 0.000 0.866 379 T HN 0.401 nan 8.240 nan 0.000 0.434 380 L N 0.830 122.104 121.223 0.086 0.000 2.083 380 L HA -0.085 4.253 4.340 -0.003 0.000 0.209 380 L C 2.681 179.561 176.870 0.017 0.000 1.083 380 L CA 1.437 56.339 54.840 0.103 0.000 0.752 380 L CB -0.726 41.464 42.059 0.218 0.000 0.899 380 L HN 0.341 nan 8.230 nan 0.000 0.433 381 E N 0.285 120.444 120.200 -0.068 0.000 2.153 381 E HA -0.193 4.155 4.350 -0.003 0.000 0.194 381 E C 2.309 178.791 176.600 -0.196 0.000 0.988 381 E CA 1.464 57.676 56.400 -0.313 0.000 0.811 381 E CB -0.085 29.295 29.700 -0.533 0.000 0.746 381 E HN 0.555 nan 8.360 nan 0.000 0.466 382 S N 0.845 116.559 115.700 0.022 0.000 2.419 382 S HA -0.158 4.311 4.470 -0.003 0.000 0.235 382 S C 1.959 176.501 174.600 -0.096 0.000 1.019 382 S CA 0.705 58.904 58.200 -0.001 0.000 0.982 382 S CB -0.261 63.052 63.200 0.189 0.000 0.789 382 S HN 0.074 nan 8.310 nan 0.000 0.490 383 L N 1.101 122.309 121.223 -0.026 0.000 2.083 383 L HA -0.033 4.305 4.340 -0.003 0.000 0.209 383 L C 2.787 179.670 176.870 0.022 0.000 1.083 383 L CA 1.343 56.204 54.840 0.036 0.000 0.752 383 L CB -0.844 41.265 42.059 0.084 0.000 0.899 383 L HN 0.480 nan 8.230 nan 0.000 0.433 384 C N -2.707 116.546 119.300 -0.079 0.000 2.492 384 C HA -0.038 4.421 4.460 -0.003 0.000 0.279 384 C C 2.559 177.417 174.990 -0.219 0.000 1.335 384 C CA -0.472 58.476 59.018 -0.117 0.000 1.734 384 C CB -0.815 26.864 27.740 -0.102 0.000 2.027 384 C HN 0.415 nan 8.230 nan 0.000 0.496 385 Y N 1.902 122.009 120.300 -0.321 0.000 2.128 385 Y HA -0.213 4.336 4.550 -0.003 0.000 0.284 385 Y C 2.685 178.249 175.900 -0.561 0.000 1.154 385 Y CA 1.490 59.173 58.100 -0.695 0.000 1.149 385 Y CB -1.130 36.261 38.460 -1.781 0.000 0.976 385 Y HN 0.433 nan 8.280 nan 0.000 0.505 386 Q N -0.905 118.710 119.800 -0.308 0.000 2.135 386 Q HA -0.174 4.165 4.340 -0.003 0.000 0.204 386 Q C 2.112 178.092 176.000 -0.033 0.000 0.981 386 Q CA 2.098 57.883 55.803 -0.029 0.000 0.856 386 Q CB -0.422 28.311 28.738 -0.008 0.000 0.902 386 Q HN 0.443 nan 8.270 nan 0.000 0.425 387 T N 0.488 114.999 114.554 -0.073 0.000 2.821 387 T HA -0.158 4.190 4.350 -0.003 0.000 0.267 387 T C 1.677 176.337 174.700 -0.067 0.000 1.046 387 T CA 1.207 63.258 62.100 -0.082 0.000 1.139 387 T CB -0.156 68.682 68.868 -0.050 0.000 0.871 387 T HN 0.267 nan 8.240 nan 0.000 0.454 388 R N 0.974 121.431 120.500 -0.073 0.000 2.081 388 R HA -0.139 4.199 4.340 -0.003 0.000 0.235 388 R C 1.875 178.172 176.300 -0.005 0.000 1.131 388 R CA 1.761 57.794 56.100 -0.112 0.000 0.960 388 R CB -0.259 29.878 30.300 -0.271 0.000 0.856 388 R HN 0.250 nan 8.270 nan 0.000 0.436 389 D N 0.295 120.778 120.400 0.138 0.000 2.106 389 D HA -0.126 4.513 4.640 -0.003 0.000 0.191 389 D C 0.985 177.295 176.300 0.018 0.000 0.997 389 D CA 1.057 55.154 54.000 0.162 0.000 0.834 389 D CB -0.411 40.501 40.800 0.186 0.000 0.956 389 D HN 0.020 nan 8.370 nan 0.000 0.448 396 K N 1.848 122.250 120.400 0.004 0.000 2.031 396 K HA -0.036 4.282 4.320 -0.003 0.000 0.205 396 K C 1.570 178.176 176.600 0.009 0.000 1.049 396 K CA 1.958 58.250 56.287 0.008 0.000 0.939 396 K CB -0.155 32.352 32.500 0.012 0.000 0.717 396 K HN 0.172 nan 8.250 nan 0.000 0.438 397 D N -0.142 120.266 120.400 0.014 0.000 2.103 397 D HA -0.115 4.523 4.640 -0.003 0.000 0.199 397 D C 1.942 178.248 176.300 0.011 0.000 0.978 397 D CA 1.671 55.681 54.000 0.016 0.000 0.829 397 D CB 0.029 40.845 40.800 0.027 0.000 0.981 397 D HN 0.298 nan 8.370 nan 0.000 0.464 398 S N -1.640 114.066 115.700 0.010 0.000 2.414 398 S HA 0.196 4.664 4.470 -0.003 0.000 0.227 398 S C 1.930 176.530 174.600 0.001 0.000 1.022 398 S CA 1.349 59.553 58.200 0.006 0.000 0.958 398 S CB 0.205 63.408 63.200 0.006 0.000 0.797 398 S HN 0.480 nan 8.310 nan 0.000 0.493 399 G N 1.544 110.344 108.800 -0.000 0.000 2.399 399 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.216 399 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.216 399 G C 0.143 175.039 174.900 -0.006 0.000 1.096 399 G CA -0.105 44.993 45.100 -0.003 0.000 0.650 399 G HN 0.580 nan 8.290 nan 0.000 0.512 400 I N 2.801 123.366 120.570 -0.007 0.000 2.741 400 I HA 0.127 4.295 4.170 -0.003 0.000 0.288 400 I C -0.259 175.850 176.117 -0.014 0.000 1.192 400 I CA 0.097 61.390 61.300 -0.011 0.000 1.426 400 I CB 0.359 38.351 38.000 -0.013 0.000 1.367 400 I HN 0.116 nan 8.210 nan 0.000 0.563 401 D N 6.366 126.756 120.400 -0.017 0.000 2.277 401 D HA 0.165 4.803 4.640 -0.003 0.000 0.249 401 D C -0.339 175.946 176.300 -0.026 0.000 1.134 401 D CA -0.227 53.760 54.000 -0.022 0.000 0.863 401 D CB 1.715 42.502 40.800 -0.021 0.000 1.143 401 D HN 0.084 nan 8.370 nan 0.000 0.458 402 V N 4.713 124.610 119.914 -0.029 0.000 2.403 402 V HA -0.041 4.077 4.120 -0.003 0.000 0.265 402 V C 1.707 177.782 176.094 -0.032 0.000 1.034 402 V CA 0.089 62.370 62.300 -0.032 0.000 1.036 402 V CB 0.451 32.255 31.823 -0.032 0.000 1.032 402 V HN 0.521 nan 8.190 nan 0.000 0.478 403 Q N 4.379 124.160 119.800 -0.032 0.000 2.096 403 Q HA 0.002 4.340 4.340 -0.003 0.000 0.197 403 Q C 0.679 176.665 176.000 -0.024 0.000 0.964 403 Q CA 1.111 56.897 55.803 -0.029 0.000 0.838 403 Q CB 0.210 28.930 28.738 -0.029 0.000 0.906 403 Q HN 0.733 nan 8.270 nan 0.000 0.444 404 S N 0.090 115.775 115.700 -0.025 0.000 2.614 404 S HA 0.415 4.883 4.470 -0.003 0.000 0.259 404 S C -1.200 173.393 174.600 -0.011 0.000 1.118 404 S CA -1.043 57.152 58.200 -0.009 0.000 1.065 404 S CB 1.362 64.560 63.200 -0.004 0.000 1.121 404 S HN 0.283 nan 8.310 nan 0.000 0.458 405 L N 4.062 125.291 121.223 0.011 0.000 2.325 405 L HA 0.500 4.838 4.340 -0.003 0.000 0.284 405 L C 0.395 177.305 176.870 0.067 0.000 1.089 405 L CA -0.032 54.820 54.840 0.020 0.000 0.836 405 L CB 0.289 42.363 42.059 0.025 0.000 1.184 405 L HN 0.733 nan 8.230 nan 0.000 0.444 406 R N 4.140 124.667 120.500 0.044 0.000 2.491 406 R HA 0.485 4.823 4.340 -0.003 0.000 0.283 406 R C -0.595 175.800 176.300 0.157 0.000 1.072 406 R CA -0.163 56.011 56.100 0.124 0.000 1.048 406 R CB 0.833 31.151 30.300 0.030 0.000 0.983 406 R HN 0.636 nan 8.270 nan 0.000 0.450 407 V N -0.895 119.156 119.914 0.229 0.000 3.001 407 V HA 0.739 4.857 4.120 -0.003 0.000 0.314 407 V C -0.889 175.356 176.094 0.251 0.000 1.099 407 V CA -0.954 61.498 62.300 0.253 0.000 0.989 407 V CB 2.286 34.308 31.823 0.332 0.000 1.040 407 V HN 0.957 nan 8.190 nan 0.000 0.434 408 D N -0.427 120.130 120.400 0.263 0.000 2.665 408 D HA 0.836 5.474 4.640 -0.003 0.000 0.287 408 D C -0.098 176.357 176.300 0.259 0.000 1.266 408 D CA 0.045 54.180 54.000 0.225 0.000 0.830 408 D CB 1.324 42.242 40.800 0.197 0.000 1.356 408 D HN 1.948 nan 8.370 nan 0.000 0.437 409 G N -1.991 106.937 108.800 0.214 0.000 2.497 409 G HA2 0.393 4.351 3.960 -0.003 0.000 0.686 409 G HA3 0.393 4.351 3.960 -0.003 0.000 0.686 409 G C 0.717 175.727 174.900 0.182 0.000 1.288 409 G CA 0.059 45.291 45.100 0.221 0.000 0.899 409 G HN 1.211 nan 8.290 nan 0.000 0.608 410 G N -0.097 108.808 108.800 0.176 0.000 2.469 410 G HA2 0.191 4.149 3.960 -0.003 0.000 0.219 410 G HA3 0.191 4.149 3.960 -0.003 0.000 0.219 410 G C 2.041 177.003 174.900 0.103 0.000 1.150 410 G CA 2.806 47.988 45.100 0.136 0.000 0.763 410 G HN 2.035 nan 8.290 nan 0.000 0.561 411 A N 0.377 123.263 122.820 0.109 0.000 2.119 411 A HA 0.204 4.523 4.320 -0.003 0.000 0.217 411 A C 2.507 180.034 177.584 -0.096 0.000 1.153 411 A CA 1.583 53.634 52.037 0.023 0.000 0.692 411 A CB -0.426 18.592 19.000 0.030 0.000 0.799 411 A HN 0.929 nan 8.150 nan 0.000 0.458 412 V N -2.201 117.667 119.914 -0.077 0.000 3.141 412 V HA -0.116 4.002 4.120 -0.003 0.000 0.265 412 V C 1.622 177.664 176.094 -0.087 0.000 1.126 412 V CA 1.905 64.112 62.300 -0.156 0.000 1.141 412 V CB -0.844 30.957 31.823 -0.037 0.000 0.743 412 V HN 0.520 nan 8.190 nan 0.000 0.492 413 K N 1.095 121.484 120.400 -0.019 0.000 2.283 413 K HA -0.022 4.296 4.320 -0.003 0.000 0.202 413 K C 0.995 177.601 176.600 0.009 0.000 1.048 413 K CA 0.661 56.959 56.287 0.018 0.000 0.948 413 K CB -0.311 32.211 32.500 0.036 0.000 0.742 413 K HN 0.476 nan 8.250 nan 0.000 0.458 414 N N 2.132 120.814 118.700 -0.030 0.000 2.402 414 N HA -0.004 4.734 4.740 -0.003 0.000 0.259 414 N C 0.072 175.547 175.510 -0.058 0.000 1.167 414 N CA 0.105 53.151 53.050 -0.008 0.000 0.949 414 N CB 0.455 38.945 38.487 0.004 0.000 1.212 414 N HN 0.053 nan 8.380 nan 0.000 0.493 415 N N 2.479 121.200 118.700 0.035 0.000 2.223 415 N HA -0.181 4.558 4.740 -0.003 0.000 0.185 415 N C 1.296 176.812 175.510 0.010 0.000 1.016 415 N CA 0.742 53.833 53.050 0.069 0.000 0.863 415 N CB -0.367 38.264 38.487 0.240 0.000 0.983 415 N HN 0.608 nan 8.380 nan 0.000 0.429 416 F N 1.740 121.670 119.950 -0.033 0.000 2.102 416 F HA 0.030 4.555 4.527 -0.003 0.000 0.298 416 F C 1.046 176.805 175.800 -0.069 0.000 1.105 416 F CA 0.555 58.539 58.000 -0.027 0.000 1.239 416 F CB -0.286 38.696 39.000 -0.030 0.000 0.991 416 F HN -0.172 nan 8.300 nan 0.000 0.474 420 F N 1.870 121.511 119.950 -0.514 0.000 2.186 420 F HA 0.026 4.551 4.527 -0.003 0.000 0.299 420 F C 2.076 177.651 175.800 -0.376 0.000 1.090 420 F CA 2.145 59.846 58.000 -0.499 0.000 1.307 420 F CB 0.144 38.657 39.000 -0.812 0.000 1.019 420 F HN 0.281 nan 8.300 nan 0.000 0.489 421 Q N 0.957 120.543 119.800 -0.356 0.000 2.061 421 Q HA -0.165 4.174 4.340 -0.003 0.000 0.204 421 Q C 2.221 178.036 176.000 -0.308 0.000 0.984 421 Q CA 2.316 57.925 55.803 -0.323 0.000 0.846 421 Q CB -0.764 27.839 28.738 -0.225 0.000 0.902 421 Q HN 0.423 nan 8.270 nan 0.000 0.421 422 A N 0.366 123.042 122.820 -0.240 0.000 1.902 422 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 422 A C 1.841 179.308 177.584 -0.196 0.000 1.181 422 A CA 1.797 53.745 52.037 -0.149 0.000 0.623 422 A CB -0.805 18.172 19.000 -0.037 0.000 0.818 422 A HN 0.495 nan 8.150 nan 0.000 0.443 423 D N -0.381 119.854 120.400 -0.275 0.000 2.084 423 D HA -0.128 4.510 4.640 -0.003 0.000 0.194 423 D C 1.735 177.809 176.300 -0.378 0.000 0.990 423 D CA 1.301 55.126 54.000 -0.293 0.000 0.826 423 D CB -0.437 40.172 40.800 -0.318 0.000 0.971 423 D HN 0.362 nan 8.370 nan 0.000 0.453 424 I N 0.621 120.813 120.570 -0.631 0.000 2.493 424 I HA -0.178 3.990 4.170 -0.003 0.000 0.254 424 I C 1.992 177.900 176.117 -0.347 0.000 1.160 424 I CA 0.790 61.764 61.300 -0.543 0.000 1.445 424 I CB 0.108 37.644 38.000 -0.774 0.000 1.086 424 I HN -0.039 nan 8.210 nan 0.000 0.433 425 V N -2.224 117.508 119.914 -0.303 0.000 3.660 425 V HA 0.303 4.421 4.120 -0.003 0.000 0.276 425 V C 1.102 177.097 176.094 -0.164 0.000 1.317 425 V CA 0.488 62.649 62.300 -0.231 0.000 1.097 425 V CB -0.967 30.742 31.823 -0.191 0.000 0.863 425 V HN 0.540 nan 8.190 nan 0.000 0.438 426 N N 0.794 119.403 118.700 -0.151 0.000 2.735 426 N HA -0.166 4.572 4.740 -0.003 0.000 0.248 426 N C -0.281 175.185 175.510 -0.074 0.000 1.083 426 N CA 1.360 54.350 53.050 -0.100 0.000 0.703 426 N CB -1.506 36.931 38.487 -0.083 0.000 1.005 426 N HN 0.811 nan 8.380 nan 0.000 0.550 427 T N -0.098 114.413 114.554 -0.073 0.000 2.916 427 T HA 0.420 4.768 4.350 -0.003 0.000 0.298 427 T C -0.153 174.532 174.700 -0.023 0.000 1.031 427 T CA -0.428 61.645 62.100 -0.046 0.000 0.993 427 T CB 1.562 70.400 68.868 -0.050 0.000 1.045 427 T HN 0.093 nan 8.240 nan 0.000 0.454 428 S N 1.460 117.161 115.700 0.001 0.000 2.563 428 S HA 0.332 4.800 4.470 -0.003 0.000 0.284 428 S C 0.026 174.661 174.600 0.058 0.000 1.331 428 S CA -0.495 57.727 58.200 0.038 0.000 1.047 428 S CB 0.330 63.554 63.200 0.039 0.000 0.859 428 S HN 0.487 nan 8.310 nan 0.000 0.514 429 V N 3.148 123.133 119.914 0.118 0.000 2.540 429 V HA 0.354 4.473 4.120 -0.003 0.000 0.302 429 V C -0.261 175.974 176.094 0.235 0.000 1.035 429 V CA -0.620 61.761 62.300 0.136 0.000 0.873 429 V CB 1.847 33.707 31.823 0.062 0.000 0.992 429 V HN 0.826 nan 8.190 nan 0.000 0.428 430 E N 4.077 124.409 120.200 0.220 0.000 2.129 430 E HA 0.423 4.771 4.350 -0.003 0.000 0.268 430 E C -0.575 176.216 176.600 0.317 0.000 0.900 430 E CA -0.649 55.925 56.400 0.291 0.000 0.755 430 E CB 2.346 32.245 29.700 0.332 0.000 1.117 430 E HN 0.491 nan 8.360 nan 0.000 0.410 431 R N 4.677 125.343 120.500 0.277 0.000 2.255 431 R HA 0.320 4.658 4.340 -0.003 0.000 0.326 431 R C -2.433 173.888 176.300 0.035 0.000 0.986 431 R CA -1.760 54.455 56.100 0.193 0.000 0.847 431 R CB 0.904 31.336 30.300 0.220 0.000 1.111 431 R HN 0.247 nan 8.270 nan 0.000 0.452 432 P HA 0.053 nan 4.420 nan 0.000 0.278 432 P C -0.343 176.798 177.300 -0.265 0.000 1.266 432 P CA -0.256 62.562 63.100 -0.471 0.000 0.807 432 P CB 1.017 32.349 31.700 -0.613 0.000 1.094 433 E N 0.366 120.375 120.200 -0.319 0.000 2.047 433 E HA -0.060 4.289 4.350 -0.003 0.000 0.191 433 E C 0.261 176.813 176.600 -0.081 0.000 0.987 433 E CA 0.760 57.066 56.400 -0.157 0.000 0.799 433 E CB -0.077 29.534 29.700 -0.149 0.000 0.752 433 E HN 0.387 nan 8.360 nan 0.000 0.449 434 I N 2.155 122.672 120.570 -0.087 0.000 2.291 434 I HA 0.036 4.204 4.170 -0.003 0.000 0.292 434 I C 0.780 176.920 176.117 0.038 0.000 1.064 434 I CA 0.016 61.329 61.300 0.021 0.000 1.269 434 I CB 1.234 39.291 38.000 0.094 0.000 1.418 434 I HN 0.130 nan 8.210 nan 0.000 0.485 435 Q N 3.095 122.935 119.800 0.068 0.000 2.408 435 Q HA 0.037 4.376 4.340 -0.003 0.000 0.205 435 Q C 0.557 176.641 176.000 0.140 0.000 0.919 435 Q CA 0.417 56.279 55.803 0.098 0.000 0.932 435 Q CB 0.426 29.217 28.738 0.087 0.000 1.058 435 Q HN 0.461 nan 8.270 nan 0.000 0.517 436 E N 1.371 121.665 120.200 0.157 0.000 2.515 436 E HA -0.016 4.332 4.350 -0.003 0.000 0.315 436 E C 0.696 177.434 176.600 0.230 0.000 1.523 436 E CA 0.153 56.670 56.400 0.196 0.000 1.704 436 E CB 0.192 30.017 29.700 0.208 0.000 1.395 436 E HN 0.370 nan 8.360 nan 0.000 0.490 437 T N -3.363 111.307 114.554 0.192 0.000 2.995 437 T HA -0.099 4.249 4.350 -0.003 0.000 0.269 437 T C 1.786 176.590 174.700 0.173 0.000 1.091 437 T CA 1.103 63.308 62.100 0.176 0.000 1.128 437 T CB 0.013 68.978 68.868 0.161 0.000 0.891 437 T HN 0.038 nan 8.240 nan 0.000 0.492 438 T N 2.273 116.934 114.554 0.178 0.000 2.684 438 T HA 0.026 4.374 4.350 -0.003 0.000 0.267 438 T C 2.450 177.264 174.700 0.189 0.000 1.036 438 T CA 1.464 63.665 62.100 0.168 0.000 1.148 438 T CB -0.809 68.156 68.868 0.160 0.000 0.863 438 T HN 0.619 nan 8.240 nan 0.000 0.436 439 A N 0.999 123.964 122.820 0.242 0.000 1.930 439 A HA 0.091 4.410 4.320 -0.003 0.000 0.217 439 A C 2.287 180.029 177.584 0.263 0.000 1.175 439 A CA 1.097 53.326 52.037 0.320 0.000 0.627 439 A CB -0.777 18.479 19.000 0.426 0.000 0.815 439 A HN 0.517 nan 8.150 nan 0.000 0.443 440 L N -0.488 120.842 121.223 0.179 0.000 2.017 440 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 440 L C 2.433 179.292 176.870 -0.018 0.000 1.073 440 L CA 1.754 56.474 54.840 -0.199 0.000 0.745 440 L CB -0.694 41.360 42.059 -0.008 0.000 0.894 440 L HN 0.378 nan 8.230 nan 0.000 0.432 441 G N -0.694 108.182 108.800 0.126 0.000 2.446 441 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.217 441 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.217 441 G C 1.634 176.645 174.900 0.185 0.000 1.168 441 G CA 0.839 46.097 45.100 0.264 0.000 0.771 441 G HN 0.602 nan 8.290 nan 0.000 0.551 442 A N 1.316 124.212 122.820 0.126 0.000 1.883 442 A HA 0.186 4.504 4.320 -0.003 0.000 0.217 442 A C 2.874 180.531 177.584 0.121 0.000 1.186 442 A CA 2.554 54.651 52.037 0.100 0.000 0.624 442 A CB -1.017 18.061 19.000 0.130 0.000 0.822 442 A HN 0.929 nan 8.150 nan 0.000 0.444 443 A N -1.244 121.649 122.820 0.122 0.000 1.892 443 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 443 A C 2.016 179.758 177.584 0.263 0.000 1.188 443 A CA 1.829 53.952 52.037 0.144 0.000 0.631 443 A CB -0.843 18.065 19.000 -0.152 0.000 0.822 443 A HN 0.494 nan 8.150 nan 0.000 0.447 444 F N -0.147 119.862 119.950 0.099 0.000 2.171 444 F HA -0.096 4.429 4.527 -0.003 0.000 0.300 444 F C 2.150 178.058 175.800 0.180 0.000 1.090 444 F CA 1.432 59.547 58.000 0.190 0.000 1.293 444 F CB -0.322 38.723 39.000 0.075 0.000 1.013 444 F HN 0.103 nan 8.300 nan 0.000 0.486 445 L N -0.779 120.519 121.223 0.125 0.000 2.042 445 L HA -0.270 4.068 4.340 -0.003 0.000 0.210 445 L C 2.678 179.564 176.870 0.027 0.000 1.076 445 L CA 1.302 56.106 54.840 -0.059 0.000 0.749 445 L CB -1.077 40.883 42.059 -0.165 0.000 0.893 445 L HN 0.148 nan 8.230 nan 0.000 0.432 446 A N 0.164 123.023 122.820 0.065 0.000 1.854 446 A HA -0.072 4.246 4.320 -0.003 0.000 0.214 446 A C 2.407 180.009 177.584 0.030 0.000 1.192 446 A CA 1.538 53.589 52.037 0.024 0.000 0.611 446 A CB -1.283 17.730 19.000 0.021 0.000 0.832 446 A HN 0.420 nan 8.150 nan 0.000 0.442 447 G N -0.355 108.514 108.800 0.115 0.000 2.448 447 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.219 447 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.219 447 G C 1.514 176.512 174.900 0.163 0.000 1.127 447 G CA 1.005 46.142 45.100 0.062 0.000 0.766 447 G HN 0.419 nan 8.290 nan 0.000 0.552 448 L N 0.409 121.780 121.223 0.246 0.000 2.109 448 L HA 0.062 4.401 4.340 -0.003 0.000 0.207 448 L C 3.309 180.229 176.870 0.085 0.000 1.086 448 L CA 0.899 55.862 54.840 0.205 0.000 0.760 448 L CB -0.252 41.948 42.059 0.235 0.000 0.910 448 L HN 0.274 nan 8.230 nan 0.000 0.437 449 A N -0.125 122.714 122.820 0.032 0.000 1.968 449 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 449 A C 2.077 179.637 177.584 -0.041 0.000 1.169 449 A CA 1.612 53.630 52.037 -0.031 0.000 0.638 449 A CB -0.587 18.354 19.000 -0.099 0.000 0.812 449 A HN 0.319 nan 8.150 nan 0.000 0.446 450 V N -3.994 115.899 119.914 -0.036 0.000 3.647 450 V HA 0.519 4.637 4.120 -0.003 0.000 0.279 450 V C 1.272 177.355 176.094 -0.019 0.000 1.314 450 V CA 0.673 62.946 62.300 -0.045 0.000 1.125 450 V CB -0.782 30.996 31.823 -0.075 0.000 0.907 450 V HN 1.454 nan 8.190 nan 0.000 0.434 451 G N 0.093 108.895 108.800 0.003 0.000 2.147 451 G HA2 -0.366 3.593 3.960 -0.003 0.000 0.244 451 G HA3 -0.366 3.593 3.960 -0.003 0.000 0.244 451 G C 0.296 175.175 174.900 -0.035 0.000 1.005 451 G CA 0.562 45.662 45.100 0.001 0.000 0.713 451 G HN 0.652 nan 8.290 nan 0.000 0.515 452 F N 0.155 119.945 119.950 -0.268 0.000 2.206 452 F HA 0.328 4.853 4.527 -0.003 0.000 0.298 452 F C 1.170 176.605 175.800 -0.609 0.000 1.090 452 F CA 0.953 58.636 58.000 -0.529 0.000 1.323 452 F CB 0.133 38.658 39.000 -0.792 0.000 1.028 452 F HN 0.264 nan 8.300 nan 0.000 0.492 453 W N 0.761 122.001 121.300 -0.099 0.000 2.706 453 W HA 0.295 4.953 4.660 -0.003 0.000 0.346 453 W C 0.924 177.428 176.519 -0.025 0.000 1.071 453 W CA -0.635 56.638 57.345 -0.121 0.000 1.206 453 W CB 1.013 30.411 29.460 -0.103 0.000 1.413 453 W HN -0.108 nan 8.180 nan 0.000 0.542 454 E N 0.706 121.031 120.200 0.208 0.000 2.250 454 E HA -0.017 4.331 4.350 -0.003 0.000 0.192 454 E C 0.463 177.144 176.600 0.134 0.000 0.986 454 E CA 0.596 57.071 56.400 0.125 0.000 0.849 454 E CB 0.907 30.649 29.700 0.071 0.000 0.797 454 E HN 0.111 nan 8.360 nan 0.000 0.482 455 S N -0.268 115.539 115.700 0.178 0.000 2.540 455 S HA 0.153 4.622 4.470 -0.003 0.000 0.275 455 S C 0.334 175.003 174.600 0.116 0.000 1.123 455 S CA -0.837 57.425 58.200 0.103 0.000 0.907 455 S CB 1.310 64.535 63.200 0.041 0.000 1.081 455 S HN 0.155 nan 8.310 nan 0.000 0.476 456 K N 2.167 122.545 120.400 -0.038 0.000 2.283 456 K HA -0.056 4.262 4.320 -0.003 0.000 0.202 456 K C 0.396 176.806 176.600 -0.316 0.000 1.048 456 K CA 1.667 57.804 56.287 -0.249 0.000 0.948 456 K CB -0.353 31.740 32.500 -0.678 0.000 0.742 456 K HN 0.466 nan 8.250 nan 0.000 0.458 457 D N 2.017 122.303 120.400 -0.191 0.000 2.228 457 D HA -0.170 4.469 4.640 -0.003 0.000 0.203 457 D C 1.174 177.435 176.300 -0.066 0.000 0.988 457 D CA 1.291 55.247 54.000 -0.074 0.000 0.864 457 D CB -0.283 40.491 40.800 -0.043 0.000 0.928 457 D HN 0.300 nan 8.370 nan 0.000 0.469 458 D N 0.129 120.482 120.400 -0.079 0.000 2.133 458 D HA -0.152 4.486 4.640 -0.003 0.000 0.195 458 D C 2.139 178.309 176.300 -0.217 0.000 0.997 458 D CA 0.548 54.502 54.000 -0.077 0.000 0.840 458 D CB -0.276 40.547 40.800 0.038 0.000 0.947 458 D HN 0.306 nan 8.370 nan 0.000 0.452 459 I N 0.855 121.126 120.570 -0.498 0.000 2.163 459 I HA -0.307 3.861 4.170 -0.003 0.000 0.243 459 I C 2.457 178.468 176.117 -0.176 0.000 1.085 459 I CA 1.161 62.160 61.300 -0.502 0.000 1.347 459 I CB -0.346 37.270 38.000 -0.641 0.000 1.044 459 I HN -0.037 nan 8.210 nan 0.000 0.408 460 A N 1.248 124.002 122.820 -0.110 0.000 1.865 460 A HA -0.241 4.078 4.320 -0.003 0.000 0.217 460 A C 2.323 179.910 177.584 0.006 0.000 1.191 460 A CA 1.897 53.893 52.037 -0.068 0.000 0.623 460 A CB -0.535 18.448 19.000 -0.027 0.000 0.826 460 A HN 0.352 nan 8.150 nan 0.000 0.444 461 K N -0.351 120.052 120.400 0.005 0.000 2.097 461 K HA -0.097 4.221 4.320 -0.003 0.000 0.206 461 K C 1.574 178.213 176.600 0.065 0.000 1.049 461 K CA 1.385 57.693 56.287 0.036 0.000 0.933 461 K CB -0.209 32.306 32.500 0.025 0.000 0.717 461 K HN 0.387 nan 8.250 nan 0.000 0.442 462 N N 0.108 118.838 118.700 0.050 0.000 2.354 462 N HA -0.101 4.637 4.740 -0.003 0.000 0.179 462 N C 0.060 175.629 175.510 0.098 0.000 1.021 462 N CA 0.318 53.406 53.050 0.064 0.000 0.887 462 N CB -0.227 38.287 38.487 0.045 0.000 0.974 462 N HN 0.203 nan 8.380 nan 0.000 0.437 463 W N 2.907 124.169 121.300 -0.063 0.000 2.435 463 W HA -0.062 4.596 4.660 -0.003 0.000 0.337 463 W C 0.547 177.053 176.519 -0.021 0.000 1.300 463 W CA 0.551 57.865 57.345 -0.051 0.000 1.298 463 W CB 0.300 29.708 29.460 -0.086 0.000 1.217 463 W HN -0.189 nan 8.180 nan 0.000 0.565 464 K N 6.831 126.892 120.400 -0.564 0.000 2.507 464 K HA 0.320 4.638 4.320 -0.003 0.000 0.252 464 K C -1.372 174.753 176.600 -0.791 0.000 0.943 464 K CA -1.097 54.932 56.287 -0.430 0.000 0.808 464 K CB 0.901 33.273 32.500 -0.213 0.000 1.142 464 K HN 0.438 nan 8.250 nan 0.000 0.426 465 L N 4.240 125.140 121.223 -0.539 0.000 2.477 465 L HA 0.081 4.419 4.340 -0.003 0.000 0.272 465 L C 1.151 177.892 176.870 -0.215 0.000 1.157 465 L CA 0.788 55.405 54.840 -0.372 0.000 0.889 465 L CB 0.833 42.909 42.059 0.029 0.000 1.158 465 L HN 0.856 nan 8.230 nan 0.000 0.473 466 E N 3.144 123.230 120.200 -0.189 0.000 2.099 466 E HA -0.010 4.338 4.350 -0.003 0.000 0.191 466 E C -0.343 176.218 176.600 -0.065 0.000 0.962 466 E CA 0.520 56.859 56.400 -0.102 0.000 0.826 466 E CB 0.546 30.201 29.700 -0.076 0.000 0.788 466 E HN 0.741 nan 8.360 nan 0.000 0.461 467 E N 0.051 120.230 120.200 -0.034 0.000 2.347 467 E HA 0.229 4.578 4.350 -0.003 0.000 0.285 467 E C -1.648 174.906 176.600 -0.076 0.000 0.925 467 E CA -0.511 55.814 56.400 -0.126 0.000 0.779 467 E CB 1.358 30.927 29.700 -0.218 0.000 1.233 467 E HN -0.059 nan 8.360 nan 0.000 0.414 468 K N 4.396 124.700 120.400 -0.159 0.000 2.235 468 K HA 0.456 4.774 4.320 -0.003 0.000 0.266 468 K C -1.268 175.214 176.600 -0.197 0.000 0.980 468 K CA -0.593 55.678 56.287 -0.027 0.000 0.849 468 K CB 0.509 33.019 32.500 0.017 0.000 1.098 468 K HN 0.348 nan 8.250 nan 0.000 0.445 469 F N 2.826 122.777 119.950 0.001 0.000 2.415 469 F HA 0.287 4.813 4.527 -0.003 0.000 0.348 469 F C 0.162 175.947 175.800 -0.025 0.000 1.119 469 F CA -0.593 57.396 58.000 -0.018 0.000 1.069 469 F CB 1.279 40.257 39.000 -0.036 0.000 1.124 469 F HN 0.402 nan 8.300 nan 0.000 0.472 470 D N 4.337 124.795 120.400 0.096 0.000 2.185 470 D HA 0.290 4.928 4.640 -0.003 0.000 0.247 470 D C -2.574 173.745 176.300 0.032 0.000 1.027 470 D CA -1.755 52.272 54.000 0.046 0.000 0.861 470 D CB 1.599 42.405 40.800 0.011 0.000 1.202 470 D HN 0.107 nan 8.370 nan 0.000 0.453 471 P HA -0.024 nan 4.420 nan 0.000 0.258 471 P C -0.152 177.140 177.300 -0.013 0.000 1.172 471 P CA 0.601 63.685 63.100 -0.026 0.000 0.762 471 P CB 0.657 32.333 31.700 -0.040 0.000 0.764 475 E N 0.678 120.887 120.200 0.015 0.000 2.077 475 E HA -0.071 4.278 4.350 -0.003 0.000 0.193 475 E C 1.913 178.535 176.600 0.036 0.000 0.989 475 E CA 2.113 58.524 56.400 0.017 0.000 0.800 475 E CB -0.416 29.292 29.700 0.013 0.000 0.746 475 E HN 0.590 nan 8.360 nan 0.000 0.452 476 G N 0.600 109.424 108.800 0.040 0.000 2.553 476 G HA2 -0.414 3.544 3.960 -0.003 0.000 0.218 476 G HA3 -0.414 3.544 3.960 -0.003 0.000 0.218 476 G C 1.563 176.505 174.900 0.070 0.000 1.195 476 G CA 1.130 46.260 45.100 0.051 0.000 0.779 476 G HN 0.469 nan 8.290 nan 0.000 0.577 477 E N 0.126 120.370 120.200 0.074 0.000 2.072 477 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 477 E C 2.478 179.153 176.600 0.125 0.000 0.985 477 E CA 1.033 57.495 56.400 0.102 0.000 0.801 477 E CB -0.178 29.584 29.700 0.102 0.000 0.750 477 E HN 0.463 nan 8.360 nan 0.000 0.452 478 R N 0.393 120.946 120.500 0.088 0.000 2.083 478 R HA -0.180 4.158 4.340 -0.003 0.000 0.237 478 R C 2.096 178.483 176.300 0.144 0.000 1.137 478 R CA 1.851 57.999 56.100 0.081 0.000 0.951 478 R CB -0.088 30.211 30.300 -0.002 0.000 0.851 478 R HN 0.138 nan 8.270 nan 0.000 0.434 479 E N 0.769 121.041 120.200 0.120 0.000 2.072 479 E HA -0.205 4.144 4.350 -0.003 0.000 0.191 479 E C 1.805 178.511 176.600 0.178 0.000 0.985 479 E CA 1.099 57.590 56.400 0.151 0.000 0.801 479 E CB -0.179 29.581 29.700 0.101 0.000 0.750 479 E HN 0.406 nan 8.360 nan 0.000 0.452 480 K N 0.829 121.320 120.400 0.152 0.000 2.032 480 K HA -0.111 4.208 4.320 -0.003 0.000 0.209 480 K C 2.344 179.075 176.600 0.217 0.000 1.048 480 K CA 0.932 57.310 56.287 0.151 0.000 0.927 480 K CB -0.129 32.450 32.500 0.132 0.000 0.712 480 K HN 0.039 nan 8.250 nan 0.000 0.441 481 L N -0.175 121.225 121.223 0.295 0.000 2.046 481 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 481 L C 2.521 179.666 176.870 0.458 0.000 1.077 481 L CA 1.231 56.343 54.840 0.453 0.000 0.747 481 L CB -0.546 41.841 42.059 0.548 0.000 0.896 481 L HN 0.270 nan 8.230 nan 0.000 0.432 482 Y N 0.762 121.217 120.300 0.258 0.000 2.242 482 Y HA -0.243 4.305 4.550 -0.003 0.000 0.291 482 Y C 2.832 178.772 175.900 0.067 0.000 1.137 482 Y CA 1.437 59.644 58.100 0.179 0.000 1.181 482 Y CB -0.297 38.264 38.460 0.168 0.000 0.989 482 Y HN 0.016 nan 8.280 nan 0.000 0.527 483 R N -0.346 120.185 120.500 0.052 0.000 2.083 483 R HA -0.149 4.189 4.340 -0.003 0.000 0.237 483 R C 2.448 178.605 176.300 -0.239 0.000 1.137 483 R CA 1.653 57.694 56.100 -0.098 0.000 0.951 483 R CB -0.917 29.377 30.300 -0.011 0.000 0.851 483 R HN 0.477 nan 8.270 nan 0.000 0.434 484 G N 0.447 109.132 108.800 -0.191 0.000 2.432 484 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.219 484 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.219 484 G C 1.278 175.495 174.900 -1.138 0.000 1.135 484 G CA 0.520 45.342 45.100 -0.463 0.000 0.767 484 G HN 0.585 nan 8.290 nan 0.000 0.550 485 W N 1.619 122.199 121.300 -1.200 0.000 2.358 485 W HA -0.050 4.609 4.660 -0.003 0.000 0.303 485 W C 1.816 177.855 176.519 -0.800 0.000 1.208 485 W CA 1.349 57.985 57.345 -1.181 0.000 1.274 485 W CB -0.008 28.787 29.460 -1.108 0.000 1.138 485 W HN 0.066 nan 8.180 nan 0.000 0.515 486 K N 0.871 120.795 120.400 -0.793 0.000 2.147 486 K HA -0.186 4.132 4.320 -0.003 0.000 0.205 486 K C 1.724 177.930 176.600 -0.656 0.000 1.049 486 K CA 1.463 57.335 56.287 -0.692 0.000 0.936 486 K CB -0.541 31.672 32.500 -0.478 0.000 0.722 486 K HN 0.068 nan 8.250 nan 0.000 0.446 487 K N 1.403 121.421 120.400 -0.636 0.000 2.062 487 K HA 0.024 4.342 4.320 -0.003 0.000 0.205 487 K C 1.923 178.052 176.600 -0.785 0.000 1.051 487 K CA 1.338 57.283 56.287 -0.570 0.000 0.941 487 K CB -0.431 31.800 32.500 -0.450 0.000 0.719 487 K HN 0.039 nan 8.250 nan 0.000 0.440 488 A N 0.201 122.413 122.820 -1.013 0.000 1.908 488 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 488 A C 2.307 179.207 177.584 -1.141 0.000 1.181 488 A CA 2.030 53.282 52.037 -1.308 0.000 0.627 488 A CB -0.892 17.504 19.000 -1.006 0.000 0.818 488 A HN 0.124 nan 8.150 nan 0.000 0.445 489 V N 0.117 119.383 119.914 -1.079 0.000 2.343 489 V HA -0.277 3.842 4.120 -0.003 0.000 0.247 489 V C 2.535 178.236 176.094 -0.654 0.000 1.051 489 V CA 2.295 64.043 62.300 -0.920 0.000 1.036 489 V CB -0.766 30.402 31.823 -1.092 0.000 0.654 489 V HN 0.802 nan 8.190 nan 0.000 0.451 490 E N 0.609 120.463 120.200 -0.576 0.000 2.038 490 E HA -0.269 4.079 4.350 -0.003 0.000 0.195 490 E C 2.236 178.639 176.600 -0.328 0.000 1.000 490 E CA 1.670 57.840 56.400 -0.384 0.000 0.803 490 E CB -0.262 29.246 29.700 -0.320 0.000 0.750 490 E HN 0.537 nan 8.360 nan 0.000 0.448 491 A N 0.361 122.922 122.820 -0.432 0.000 1.902 491 A HA -0.171 4.148 4.320 -0.003 0.000 0.217 491 A C 2.406 179.950 177.584 -0.068 0.000 1.181 491 A CA 2.079 53.948 52.037 -0.279 0.000 0.623 491 A CB -1.036 17.686 19.000 -0.463 0.000 0.818 491 A HN 0.389 nan 8.150 nan 0.000 0.443 492 T N 0.382 114.857 114.554 -0.133 0.000 2.720 492 T HA -0.201 4.147 4.350 -0.003 0.000 0.268 492 T C 1.898 176.592 174.700 -0.010 0.000 1.037 492 T CA 1.788 63.914 62.100 0.045 0.000 1.144 492 T CB -0.313 68.504 68.868 -0.085 0.000 0.864 492 T HN 0.651 nan 8.240 nan 0.000 0.444 493 Q N 0.244 119.969 119.800 -0.124 0.000 2.364 493 Q HA 0.007 4.346 4.340 -0.003 0.000 0.207 493 Q C 2.340 178.323 176.000 -0.027 0.000 0.970 493 Q CA 0.615 56.365 55.803 -0.089 0.000 0.888 493 Q CB -0.175 28.478 28.738 -0.142 0.000 0.951 493 Q HN 0.388 nan 8.270 nan 0.000 0.469 494 V N 0.221 120.135 119.914 0.001 0.000 2.591 494 V HA -0.132 3.986 4.120 -0.003 0.000 0.249 494 V C 0.850 176.984 176.094 0.066 0.000 1.053 494 V CA 0.735 63.051 62.300 0.026 0.000 1.068 494 V CB -0.317 31.524 31.823 0.029 0.000 0.689 494 V HN 0.258 nan 8.190 nan 0.000 0.462 495 F N 3.420 123.368 119.950 -0.005 0.000 2.494 495 F HA 0.335 4.860 4.527 -0.003 0.000 0.351 495 F C 0.347 176.146 175.800 -0.001 0.000 1.205 495 F CA -0.279 57.722 58.000 0.001 0.000 1.125 495 F CB -0.406 38.597 39.000 0.005 0.000 1.268 495 F HN -0.089 nan 8.300 nan 0.000 0.593 496 K N 4.123 124.232 120.400 -0.486 0.000 2.378 496 K HA 0.444 4.763 4.320 -0.003 0.000 0.252 496 K C -0.317 175.994 176.600 -0.482 0.000 0.931 496 K CA -0.589 55.465 56.287 -0.387 0.000 0.794 496 K CB 1.936 34.336 32.500 -0.166 0.000 1.181 496 K HN 0.590 nan 8.250 nan 0.000 0.425 497 T N -1.474 112.842 114.554 -0.397 0.000 2.887 497 T HA 0.581 4.929 4.350 -0.003 0.000 0.292 497 T C -0.235 174.386 174.700 -0.131 0.000 1.087 497 T CA -0.799 61.129 62.100 -0.285 0.000 1.009 497 T CB 2.141 70.831 68.868 -0.297 0.000 1.203 497 T HN 0.553 nan 8.240 nan 0.000 0.518 498 E N 0.000 120.150 120.200 -0.083 0.000 2.725 498 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 498 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 498 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440