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 1xag_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLQTTYPSN NYPIYVEHGA IKYIGTYLNQ FDQSFLLIDE YVNQYFANKF DATA SEQUENCE DDILSYENVH KVIIPAGEKT KTFEQYQETL EYILSHHVTR NTAIIAVGGG DATA SEQUENCE ATGDFAGFVA ATLLRGVHFI QVPTTILAHD SSVGGKVGIN SKQGKNLIGA DATA SEQUENCE FYRPTAVIYD LDFLKTLPFK QILSGYAEVY KHALLNGESA TQDIEQHFKD DATA SEQUENCE REILQSLNGM DKYIAKGIET KLDIVVADEK EQGVRKFLNL GHTFGHAVEY DATA SEQUENCE YHKIPHGHAV MVGIIYQFIV ANALFDSKHD ISHYIQYLIQ LGYPLDMITD DATA SEQUENCE LDFETLYQYM LSDKKNDKQG VQMVLMRQFG DIVVQHVDQL TLQHACEQLK DATA SEQUENCE TYF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 K N 5.833 126.261 120.400 0.048 0.000 2.316 2 K HA 0.685 5.004 4.320 -0.002 0.000 0.267 2 K C -1.697 174.842 176.600 -0.100 0.000 1.025 2 K CA -0.484 55.779 56.287 -0.041 0.000 0.896 2 K CB 1.080 33.567 32.500 -0.021 0.000 1.124 2 K HN 0.801 nan 8.250 nan 0.000 0.451 3 L N 2.906 124.046 121.223 -0.140 0.000 2.347 3 L HA 0.519 4.858 4.340 -0.002 0.000 0.268 3 L C -0.585 176.156 176.870 -0.216 0.000 1.019 3 L CA -0.863 53.895 54.840 -0.137 0.000 0.806 3 L CB 1.856 43.861 42.059 -0.091 0.000 1.339 3 L HN 0.751 nan 8.230 nan 0.000 0.463 4 Q N -0.995 118.673 119.800 -0.219 0.000 2.574 4 Q HA 0.289 4.628 4.340 -0.002 0.000 0.265 4 Q C -1.186 174.614 176.000 -0.333 0.000 0.975 4 Q CA -0.914 54.716 55.803 -0.289 0.000 0.923 4 Q CB 1.169 29.767 28.738 -0.233 0.000 1.518 4 Q HN 0.637 nan 8.270 nan 0.000 0.401 5 T N -0.303 113.954 114.554 -0.496 0.000 2.855 5 T HA 0.300 4.649 4.350 -0.002 0.000 0.314 5 T C 0.761 175.227 174.700 -0.390 0.000 1.077 5 T CA 0.562 62.335 62.100 -0.544 0.000 1.095 5 T CB 0.658 69.119 68.868 -0.678 0.000 0.987 5 T HN 0.896 nan 8.240 nan 0.000 0.546 6 T N -1.283 112.992 114.554 -0.465 0.000 3.533 6 T HA 0.311 4.660 4.350 -0.002 0.000 0.275 6 T C -0.312 174.251 174.700 -0.227 0.000 1.000 6 T CA -0.776 61.160 62.100 -0.274 0.000 1.015 6 T CB -0.956 67.787 68.868 -0.209 0.000 1.153 6 T HN 0.634 nan 8.240 nan 0.000 0.504 7 Y N 1.312 121.577 120.300 -0.060 0.000 2.296 7 Y HA 0.293 4.842 4.550 -0.002 0.000 0.343 7 Y C -0.858 175.028 175.900 -0.023 0.000 1.292 7 Y CA -2.221 55.859 58.100 -0.034 0.000 1.490 7 Y CB 0.119 38.568 38.460 -0.017 0.000 1.359 7 Y HN 0.058 nan 8.280 nan 0.000 0.599 8 P HA -0.177 nan 4.420 nan 0.000 0.217 8 P C -0.277 177.069 177.300 0.076 0.000 1.151 8 P CA 2.164 65.315 63.100 0.084 0.000 0.849 8 P CB 0.191 31.930 31.700 0.063 0.000 0.787 9 S N -3.902 111.856 115.700 0.098 0.000 2.757 9 S HA 0.282 4.751 4.470 -0.002 0.000 0.285 9 S C -0.937 173.723 174.600 0.101 0.000 1.196 9 S CA -0.892 57.355 58.200 0.079 0.000 0.856 9 S CB 0.025 63.254 63.200 0.049 0.000 1.212 9 S HN 0.139 nan 8.310 nan 0.000 0.516 10 N N 0.685 119.436 118.700 0.086 0.000 2.669 10 N HA -0.174 4.565 4.740 -0.002 0.000 0.266 10 N C -0.963 174.653 175.510 0.176 0.000 1.024 10 N CA 0.580 53.689 53.050 0.099 0.000 0.766 10 N CB -1.538 36.974 38.487 0.042 0.000 0.898 10 N HN 0.582 nan 8.380 nan 0.000 0.548 11 N N 0.233 119.037 118.700 0.174 0.000 2.472 11 N HA 0.550 5.289 4.740 -0.002 0.000 0.289 11 N C -0.887 174.743 175.510 0.199 0.000 1.156 11 N CA -0.653 52.500 53.050 0.172 0.000 0.940 11 N CB 0.706 39.219 38.487 0.044 0.000 1.200 11 N HN 0.268 nan 8.380 nan 0.000 0.511 12 Y N -1.437 118.892 120.300 0.049 0.000 2.536 12 Y HA 0.691 5.240 4.550 -0.002 0.000 0.347 12 Y C -3.010 172.852 175.900 -0.063 0.000 1.000 12 Y CA -3.058 55.046 58.100 0.007 0.000 1.051 12 Y CB 0.687 39.144 38.460 -0.005 0.000 1.259 12 Y HN 0.337 nan 8.280 nan 0.000 0.468 13 P HA 0.445 nan 4.420 nan 0.000 0.284 13 P C -0.823 176.317 177.300 -0.268 0.000 1.258 13 P CA -0.272 62.663 63.100 -0.276 0.000 0.824 13 P CB 2.247 33.688 31.700 -0.432 0.000 1.038 14 I N 2.881 123.233 120.570 -0.363 0.000 2.537 14 I HA 0.216 4.385 4.170 -0.002 0.000 0.276 14 I C -0.436 175.563 176.117 -0.196 0.000 1.063 14 I CA -0.822 60.381 61.300 -0.162 0.000 1.144 14 I CB 0.476 38.451 38.000 -0.041 0.000 1.252 14 I HN 0.218 nan 8.210 nan 0.000 0.480 15 Y N 5.148 125.469 120.300 0.034 0.000 2.539 15 Y HA 0.285 4.834 4.550 -0.002 0.000 0.352 15 Y C 0.328 176.320 175.900 0.154 0.000 1.004 15 Y CA -0.490 57.617 58.100 0.013 0.000 1.278 15 Y CB 0.622 38.999 38.460 -0.140 0.000 1.136 15 Y HN 0.187 nan 8.280 nan 0.000 0.528 16 V N 4.913 124.981 119.914 0.256 0.000 2.326 16 V HA 0.482 4.600 4.120 -0.002 0.000 0.281 16 V C -0.497 175.667 176.094 0.117 0.000 1.015 16 V CA -0.734 61.688 62.300 0.204 0.000 0.823 16 V CB 0.687 32.622 31.823 0.187 0.000 1.009 16 V HN 0.843 nan 8.190 nan 0.000 0.436 17 E N 2.765 123.011 120.200 0.075 0.000 2.403 17 E HA 0.382 4.731 4.350 -0.002 0.000 0.280 17 E C -1.373 175.209 176.600 -0.031 0.000 1.101 17 E CA -1.063 55.369 56.400 0.054 0.000 0.856 17 E CB 1.031 30.837 29.700 0.177 0.000 1.303 17 E HN 0.515 nan 8.360 nan 0.000 0.441 18 H N 0.049 119.139 119.070 0.034 0.000 2.848 18 H HA 0.276 4.831 4.556 -0.002 0.000 0.317 18 H C 1.090 176.417 175.328 -0.002 0.000 1.046 18 H CA 1.896 57.948 56.048 0.007 0.000 1.470 18 H CB 1.343 31.105 29.762 0.001 0.000 1.483 18 H HN 0.971 nan 8.280 nan 0.000 0.548 19 G N 2.434 111.259 108.800 0.041 0.000 2.159 19 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.256 19 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.256 19 G C 1.361 176.227 174.900 -0.057 0.000 0.977 19 G CA 0.432 45.516 45.100 -0.027 0.000 0.652 19 G HN 0.777 nan 8.290 nan 0.000 0.531 20 A N -0.200 122.644 122.820 0.039 0.000 2.194 20 A HA 0.098 4.417 4.320 -0.002 0.000 0.220 20 A C 2.172 179.808 177.584 0.087 0.000 1.162 20 A CA 1.970 54.098 52.037 0.152 0.000 0.674 20 A CB -0.250 18.963 19.000 0.355 0.000 0.789 20 A HN 1.341 nan 8.150 nan 0.000 0.470 21 I N 0.598 121.180 120.570 0.021 0.000 2.800 21 I HA -0.255 3.914 4.170 -0.002 0.000 0.266 21 I C 2.210 178.305 176.117 -0.037 0.000 1.249 21 I CA 1.819 63.139 61.300 0.035 0.000 1.458 21 I CB -0.294 37.674 38.000 -0.053 0.000 1.093 21 I HN 0.561 nan 8.210 nan 0.000 0.466 22 K N -1.105 119.170 120.400 -0.208 0.000 2.283 22 K HA -0.173 4.146 4.320 -0.002 0.000 0.202 22 K C 1.522 177.950 176.600 -0.286 0.000 1.048 22 K CA 1.386 57.498 56.287 -0.292 0.000 0.948 22 K CB -0.689 31.553 32.500 -0.429 0.000 0.742 22 K HN 0.305 nan 8.250 nan 0.000 0.458 23 Y N 1.562 121.837 120.300 -0.041 0.000 2.561 23 Y HA 0.117 4.665 4.550 -0.002 0.000 0.291 23 Y C 1.907 177.880 175.900 0.121 0.000 1.141 23 Y CA -0.051 58.014 58.100 -0.059 0.000 1.303 23 Y CB -0.244 38.072 38.460 -0.239 0.000 1.015 23 Y HN -0.028 nan 8.280 nan 0.000 0.547 24 I N -0.537 120.186 120.570 0.256 0.000 2.286 24 I HA -0.250 3.919 4.170 -0.002 0.000 0.248 24 I C 2.632 178.876 176.117 0.213 0.000 1.115 24 I CA 1.249 62.722 61.300 0.287 0.000 1.392 24 I CB -0.906 37.230 38.000 0.227 0.000 1.065 24 I HN 0.319 nan 8.210 nan 0.000 0.418 25 G N 1.564 110.418 108.800 0.090 0.000 2.631 25 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.219 25 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.219 25 G C 1.687 176.567 174.900 -0.034 0.000 1.214 25 G CA 2.153 47.257 45.100 0.006 0.000 0.785 25 G HN 0.445 nan 8.290 nan 0.000 0.596 26 T N -0.656 113.849 114.554 -0.081 0.000 2.653 26 T HA -0.299 4.050 4.350 -0.002 0.000 0.268 26 T C 2.126 176.652 174.700 -0.290 0.000 1.035 26 T CA 1.824 63.794 62.100 -0.217 0.000 1.154 26 T CB -0.676 67.996 68.868 -0.327 0.000 0.862 26 T HN 0.341 nan 8.240 nan 0.000 0.441 27 Y N 1.811 122.068 120.300 -0.071 0.000 2.145 27 Y HA 0.087 4.635 4.550 -0.002 0.000 0.286 27 Y C 2.542 178.287 175.900 -0.258 0.000 1.145 27 Y CA 0.618 58.630 58.100 -0.146 0.000 1.148 27 Y CB -0.842 37.721 38.460 0.172 0.000 0.981 27 Y HN 0.121 nan 8.280 nan 0.000 0.507 28 L N -0.207 121.111 121.223 0.160 0.000 2.189 28 L HA -0.273 4.066 4.340 -0.002 0.000 0.214 28 L C 1.952 178.802 176.870 -0.033 0.000 1.097 28 L CA 1.597 56.527 54.840 0.150 0.000 0.764 28 L CB -0.504 41.603 42.059 0.081 0.000 0.900 28 L HN 0.250 nan 8.230 nan 0.000 0.436 29 N N -0.990 117.621 118.700 -0.148 0.000 2.457 29 N HA -0.125 4.614 4.740 -0.002 0.000 0.180 29 N C 1.740 177.113 175.510 -0.229 0.000 1.050 29 N CA 0.550 53.499 53.050 -0.168 0.000 0.906 29 N CB 0.236 38.627 38.487 -0.160 0.000 0.968 29 N HN 0.250 nan 8.380 nan 0.000 0.445 30 Q N -0.871 118.661 119.800 -0.447 0.000 2.398 30 Q HA 0.082 4.421 4.340 -0.002 0.000 0.204 30 Q C -0.436 175.263 176.000 -0.502 0.000 0.932 30 Q CA 0.400 55.873 55.803 -0.549 0.000 0.916 30 Q CB 0.297 28.575 28.738 -0.767 0.000 1.024 30 Q HN 0.288 nan 8.270 nan 0.000 0.504 31 F N 0.666 120.628 119.950 0.020 0.000 2.432 31 F HA 0.221 4.747 4.527 -0.002 0.000 0.329 31 F C 1.439 177.278 175.800 0.064 0.000 1.076 31 F CA -1.257 56.776 58.000 0.056 0.000 1.018 31 F CB 0.617 39.673 39.000 0.094 0.000 1.201 31 F HN -0.222 nan 8.300 nan 0.000 0.489 32 D N -0.057 120.523 120.400 0.299 0.000 2.084 32 D HA -0.091 4.548 4.640 -0.002 0.000 0.194 32 D C 0.284 176.696 176.300 0.186 0.000 0.990 32 D CA 1.618 55.737 54.000 0.199 0.000 0.826 32 D CB 0.144 41.060 40.800 0.192 0.000 0.971 32 D HN 0.538 nan 8.370 nan 0.000 0.453 33 Q N -0.873 119.057 119.800 0.217 0.000 2.495 33 Q HA 0.577 4.916 4.340 -0.002 0.000 0.287 33 Q C -1.215 174.848 176.000 0.106 0.000 1.078 33 Q CA -0.572 55.311 55.803 0.134 0.000 0.793 33 Q CB 2.873 31.709 28.738 0.163 0.000 1.459 33 Q HN -0.146 nan 8.270 nan 0.000 0.422 34 S N 0.525 116.172 115.700 -0.089 0.000 2.548 34 S HA 0.649 5.118 4.470 -0.002 0.000 0.276 34 S C -1.646 172.783 174.600 -0.286 0.000 1.129 34 S CA -0.544 57.629 58.200 -0.045 0.000 0.931 34 S CB 0.736 63.981 63.200 0.076 0.000 1.068 34 S HN 0.388 nan 8.310 nan 0.000 0.480 35 F N 2.208 122.213 119.950 0.091 0.000 2.445 35 F HA 0.458 4.984 4.527 -0.002 0.000 0.348 35 F C -0.534 175.297 175.800 0.052 0.000 1.125 35 F CA -0.743 57.307 58.000 0.083 0.000 0.983 35 F CB 1.017 40.023 39.000 0.010 0.000 1.198 35 F HN 0.263 nan 8.300 nan 0.000 0.436 36 L N 5.058 126.366 121.223 0.142 0.000 2.363 36 L HA 0.261 4.599 4.340 -0.002 0.000 0.286 36 L C -0.634 176.271 176.870 0.058 0.000 1.106 36 L CA -0.110 54.755 54.840 0.043 0.000 0.859 36 L CB -0.007 42.007 42.059 -0.077 0.000 1.223 36 L HN 0.387 nan 8.230 nan 0.000 0.446 37 L N 5.759 127.032 121.223 0.083 0.000 2.295 37 L HA 0.410 4.749 4.340 -0.002 0.000 0.288 37 L C -0.044 176.846 176.870 0.034 0.000 1.079 37 L CA 0.518 55.413 54.840 0.092 0.000 0.830 37 L CB 0.652 42.803 42.059 0.153 0.000 1.200 37 L HN 0.427 nan 8.230 nan 0.000 0.438 38 I N 2.481 123.047 120.570 -0.006 0.000 2.569 38 I HA 0.294 4.463 4.170 -0.002 0.000 0.296 38 I C -0.036 176.071 176.117 -0.017 0.000 1.028 38 I CA -0.737 60.545 61.300 -0.030 0.000 1.082 38 I CB 1.629 39.575 38.000 -0.090 0.000 1.264 38 I HN 0.536 nan 8.210 nan 0.000 0.429 39 D N 5.767 126.165 120.400 -0.004 0.000 2.488 39 D HA -0.097 4.542 4.640 -0.002 0.000 0.238 39 D C 0.882 177.149 176.300 -0.056 0.000 1.138 39 D CA 0.576 54.555 54.000 -0.035 0.000 0.873 39 D CB 1.264 42.074 40.800 0.017 0.000 1.183 39 D HN 0.737 nan 8.370 nan 0.000 0.458 40 E N 2.872 122.977 120.200 -0.158 0.000 2.086 40 E HA -0.261 4.088 4.350 -0.002 0.000 0.200 40 E C 1.385 177.935 176.600 -0.084 0.000 1.012 40 E CA 1.525 57.820 56.400 -0.174 0.000 0.812 40 E CB -0.014 29.488 29.700 -0.330 0.000 0.743 40 E HN 0.703 nan 8.360 nan 0.000 0.453 41 Y N -0.722 119.493 120.300 -0.141 0.000 2.206 41 Y HA -0.143 4.405 4.550 -0.002 0.000 0.292 41 Y C 2.491 178.074 175.900 -0.529 0.000 1.123 41 Y CA 0.285 58.184 58.100 -0.335 0.000 1.142 41 Y CB 0.055 38.416 38.460 -0.165 0.000 1.006 41 Y HN -0.054 nan 8.280 nan 0.000 0.518 42 V N 0.889 120.843 119.914 0.066 0.000 2.453 42 V HA -0.347 3.772 4.120 -0.002 0.000 0.252 42 V C 1.952 178.216 176.094 0.284 0.000 1.068 42 V CA 2.155 64.642 62.300 0.311 0.000 1.070 42 V CB -0.769 31.265 31.823 0.352 0.000 0.664 42 V HN 0.464 nan 8.190 nan 0.000 0.461 43 N N -0.078 118.694 118.700 0.120 0.000 2.084 43 N HA -0.196 4.543 4.740 -0.002 0.000 0.190 43 N C 1.912 177.478 175.510 0.094 0.000 1.030 43 N CA 1.535 54.674 53.050 0.148 0.000 0.849 43 N CB -0.179 38.346 38.487 0.064 0.000 1.012 43 N HN 0.390 nan 8.380 nan 0.000 0.423 44 Q N -0.468 119.276 119.800 -0.093 0.000 2.030 44 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 44 Q C 1.920 177.854 176.000 -0.109 0.000 0.986 44 Q CA 1.462 57.182 55.803 -0.137 0.000 0.843 44 Q CB -0.727 27.854 28.738 -0.262 0.000 0.904 44 Q HN 0.604 nan 8.270 nan 0.000 0.420 45 Y N -0.912 119.336 120.300 -0.087 0.000 2.224 45 Y HA -0.150 4.399 4.550 -0.002 0.000 0.289 45 Y C 1.604 177.154 175.900 -0.583 0.000 1.146 45 Y CA 0.661 58.488 58.100 -0.455 0.000 1.182 45 Y CB -0.519 37.446 38.460 -0.826 0.000 0.983 45 Y HN 0.081 nan 8.280 nan 0.000 0.524 46 F N -2.289 117.872 119.950 0.352 0.000 2.772 46 F HA 0.536 5.062 4.527 -0.002 0.000 0.316 46 F C 1.860 177.827 175.800 0.278 0.000 1.114 46 F CA -0.060 58.120 58.000 0.299 0.000 1.191 46 F CB -0.455 38.807 39.000 0.437 0.000 1.065 46 F HN -0.096 nan 8.300 nan 0.000 0.534 47 A N 1.169 124.232 122.820 0.405 0.000 1.915 47 A HA -0.327 3.991 4.320 -0.002 0.000 0.220 47 A C 2.055 179.798 177.584 0.265 0.000 1.198 47 A CA 2.619 54.880 52.037 0.372 0.000 0.647 47 A CB -1.107 18.022 19.000 0.215 0.000 0.825 47 A HN 0.545 nan 8.150 nan 0.000 0.456 48 N N -0.365 118.427 118.700 0.154 0.000 2.027 48 N HA -0.240 4.499 4.740 -0.002 0.000 0.200 48 N C 1.503 177.025 175.510 0.020 0.000 1.042 48 N CA 1.729 54.828 53.050 0.081 0.000 0.871 48 N CB -0.211 38.309 38.487 0.055 0.000 1.063 48 N HN 0.342 nan 8.380 nan 0.000 0.438 49 K N 0.297 120.641 120.400 -0.093 0.000 2.286 49 K HA -0.145 4.173 4.320 -0.002 0.000 0.203 49 K C 1.295 177.666 176.600 -0.381 0.000 1.045 49 K CA 1.184 57.291 56.287 -0.300 0.000 0.935 49 K CB -0.370 31.827 32.500 -0.506 0.000 0.737 49 K HN 0.343 nan 8.250 nan 0.000 0.460 50 F N 0.833 120.870 119.950 0.144 0.000 2.717 50 F HA 0.096 4.622 4.527 -0.002 0.000 0.295 50 F C 1.540 177.408 175.800 0.114 0.000 1.117 50 F CA -0.195 57.884 58.000 0.131 0.000 1.361 50 F CB -0.097 38.991 39.000 0.146 0.000 1.112 50 F HN -0.107 nan 8.300 nan 0.000 0.594 51 D N 0.708 121.243 120.400 0.224 0.000 2.228 51 D HA -0.171 4.468 4.640 -0.002 0.000 0.203 51 D C 1.607 177.988 176.300 0.135 0.000 0.988 51 D CA 1.307 55.402 54.000 0.160 0.000 0.864 51 D CB -0.142 40.724 40.800 0.109 0.000 0.928 51 D HN 0.293 nan 8.370 nan 0.000 0.469 52 D N 0.456 120.940 120.400 0.140 0.000 2.084 52 D HA -0.069 4.569 4.640 -0.002 0.000 0.199 52 D C 2.244 178.708 176.300 0.275 0.000 0.981 52 D CA 0.131 54.221 54.000 0.149 0.000 0.841 52 D CB -0.289 40.592 40.800 0.134 0.000 0.997 52 D HN 0.212 nan 8.370 nan 0.000 0.454 53 I N 0.850 121.605 120.570 0.307 0.000 2.423 53 I HA -0.235 3.934 4.170 -0.002 0.000 0.254 53 I C 0.918 177.226 176.117 0.319 0.000 1.151 53 I CA 0.840 62.343 61.300 0.337 0.000 1.421 53 I CB 0.131 38.263 38.000 0.220 0.000 1.079 53 I HN -0.105 nan 8.210 nan 0.000 0.431 54 L N 0.850 122.212 121.223 0.232 0.000 2.682 54 L HA 0.094 4.433 4.340 -0.002 0.000 0.240 54 L C 1.794 178.724 176.870 0.101 0.000 1.178 54 L CA 0.648 55.574 54.840 0.144 0.000 0.970 54 L CB -0.586 41.557 42.059 0.141 0.000 1.179 54 L HN 0.099 nan 8.230 nan 0.000 0.435 55 S N -1.964 113.807 115.700 0.118 0.000 2.517 55 S HA 0.135 4.604 4.470 -0.002 0.000 0.228 55 S C 0.071 174.628 174.600 -0.071 0.000 1.060 55 S CA -0.047 58.122 58.200 -0.052 0.000 0.937 55 S CB -0.016 63.047 63.200 -0.228 0.000 0.840 55 S HN 0.246 nan 8.310 nan 0.000 0.546 56 Y N 3.257 123.545 120.300 -0.020 0.000 2.697 56 Y HA 0.263 4.811 4.550 -0.002 0.000 0.349 56 Y C 0.558 176.409 175.900 -0.082 0.000 1.120 56 Y CA -0.702 57.379 58.100 -0.033 0.000 1.468 56 Y CB -0.418 38.029 38.460 -0.021 0.000 1.182 56 Y HN 0.106 nan 8.280 nan 0.000 0.525 57 E N 4.668 124.883 120.200 0.025 0.000 2.026 57 E HA 0.081 4.430 4.350 -0.002 0.000 0.253 57 E C 0.041 176.523 176.600 -0.196 0.000 1.056 57 E CA -0.137 56.189 56.400 -0.122 0.000 0.927 57 E CB 0.101 29.752 29.700 -0.082 0.000 1.172 57 E HN 0.805 nan 8.360 nan 0.000 0.445 58 N N 0.200 118.738 118.700 -0.269 0.000 2.082 58 N HA 0.022 4.761 4.740 -0.002 0.000 0.228 58 N C -0.232 175.052 175.510 -0.376 0.000 1.341 58 N CA -0.064 52.885 53.050 -0.168 0.000 0.873 58 N CB 0.955 39.443 38.487 0.001 0.000 1.137 58 N HN -0.047 nan 8.380 nan 0.000 0.505 59 V N 2.237 121.828 119.914 -0.538 0.000 2.378 59 V HA 0.407 4.525 4.120 -0.002 0.000 0.288 59 V C -1.060 174.683 176.094 -0.586 0.000 1.016 59 V CA -0.437 61.626 62.300 -0.395 0.000 0.840 59 V CB 0.940 32.696 31.823 -0.112 0.000 0.994 59 V HN 0.260 nan 8.190 nan 0.000 0.431 60 H N 2.056 120.979 119.070 -0.244 0.000 2.747 60 H HA 0.612 5.166 4.556 -0.002 0.000 0.371 60 H C -0.404 174.934 175.328 0.016 0.000 1.161 60 H CA -0.894 55.098 56.048 -0.094 0.000 1.167 60 H CB 1.624 31.312 29.762 -0.122 0.000 1.732 60 H HN 0.502 nan 8.280 nan 0.000 0.544 61 K N 1.632 122.160 120.400 0.213 0.000 2.159 61 K HA 0.540 4.859 4.320 -0.002 0.000 0.266 61 K C -1.363 175.336 176.600 0.165 0.000 0.975 61 K CA -0.695 55.678 56.287 0.143 0.000 0.865 61 K CB 0.947 33.505 32.500 0.097 0.000 1.087 61 K HN 0.432 nan 8.250 nan 0.000 0.446 62 V N 6.358 126.342 119.914 0.115 0.000 2.357 62 V HA 0.311 4.430 4.120 -0.002 0.000 0.281 62 V C -0.122 175.974 176.094 0.003 0.000 1.015 62 V CA -0.779 61.555 62.300 0.055 0.000 0.827 62 V CB 0.909 32.799 31.823 0.112 0.000 1.018 62 V HN 0.729 nan 8.190 nan 0.000 0.432 63 I N 6.448 126.994 120.570 -0.040 0.000 2.396 63 I HA 0.409 4.578 4.170 -0.002 0.000 0.289 63 I C 0.226 176.285 176.117 -0.095 0.000 1.056 63 I CA 0.061 61.328 61.300 -0.055 0.000 1.365 63 I CB 0.716 38.687 38.000 -0.050 0.000 1.407 63 I HN 0.619 nan 8.210 nan 0.000 0.509 64 I N 4.985 125.490 120.570 -0.108 0.000 3.023 64 I HA 0.685 4.853 4.170 -0.002 0.000 0.312 64 I C -2.717 173.268 176.117 -0.220 0.000 1.056 64 I CA -2.941 58.251 61.300 -0.181 0.000 1.033 64 I CB 1.619 39.492 38.000 -0.213 0.000 1.233 64 I HN 0.186 nan 8.210 nan 0.000 0.462 65 P HA 0.110 nan 4.420 nan 0.000 0.267 65 P C -0.764 176.358 177.300 -0.297 0.000 1.200 65 P CA -0.010 62.924 63.100 -0.277 0.000 0.772 65 P CB 0.573 32.116 31.700 -0.261 0.000 0.855 66 A N 2.665 125.254 122.820 -0.385 0.000 2.340 66 A HA 0.619 4.938 4.320 -0.002 0.000 0.268 66 A C 0.946 178.397 177.584 -0.222 0.000 1.100 66 A CA 0.455 52.273 52.037 -0.366 0.000 0.803 66 A CB -0.739 17.813 19.000 -0.747 0.000 1.043 66 A HN 0.803 nan 8.150 nan 0.000 0.488 67 G N 1.039 109.768 108.800 -0.119 0.000 2.601 67 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.261 67 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.261 67 G C 0.543 175.381 174.900 -0.103 0.000 1.289 67 G CA 0.313 45.370 45.100 -0.072 0.000 0.920 67 G HN 0.802 nan 8.290 nan 0.000 0.571 68 E N 0.394 120.542 120.200 -0.086 0.000 2.284 68 E HA -0.154 4.195 4.350 -0.002 0.000 0.200 68 E C 2.438 178.966 176.600 -0.120 0.000 1.008 68 E CA 1.520 57.863 56.400 -0.096 0.000 0.829 68 E CB -0.260 29.392 29.700 -0.079 0.000 0.744 68 E HN 0.673 nan 8.360 nan 0.000 0.491 69 K N -0.213 120.103 120.400 -0.139 0.000 2.160 69 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 69 K C 2.136 178.614 176.600 -0.204 0.000 1.047 69 K CA 1.460 57.653 56.287 -0.156 0.000 0.930 69 K CB -0.204 32.195 32.500 -0.168 0.000 0.720 69 K HN 0.033 nan 8.250 nan 0.000 0.450 70 T N 0.684 115.079 114.554 -0.264 0.000 3.043 70 T HA -0.000 4.348 4.350 -0.002 0.000 0.263 70 T C 0.557 174.992 174.700 -0.441 0.000 1.094 70 T CA 0.577 62.404 62.100 -0.455 0.000 1.127 70 T CB 0.136 68.671 68.868 -0.554 0.000 0.905 70 T HN 0.054 nan 8.240 nan 0.000 0.490 71 K N 3.223 123.504 120.400 -0.197 0.000 2.737 71 K HA 0.166 4.484 4.320 -0.002 0.000 0.251 71 K C -0.130 176.418 176.600 -0.087 0.000 1.280 71 K CA -0.204 56.037 56.287 -0.077 0.000 1.219 71 K CB -0.001 32.446 32.500 -0.087 0.000 1.587 71 K HN 0.403 nan 8.250 nan 0.000 0.279 72 T N -3.915 110.608 114.554 -0.052 0.000 2.896 72 T HA 0.316 4.664 4.350 -0.002 0.000 0.297 72 T C 0.741 175.491 174.700 0.082 0.000 1.108 72 T CA -0.878 61.207 62.100 -0.025 0.000 1.004 72 T CB 0.678 69.559 68.868 0.022 0.000 1.159 72 T HN -0.001 nan 8.240 nan 0.000 0.499 73 F N 1.101 121.132 119.950 0.135 0.000 2.069 73 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 73 F C 2.493 178.432 175.800 0.233 0.000 1.113 73 F CA 1.878 60.011 58.000 0.221 0.000 1.214 73 F CB -0.736 38.351 39.000 0.145 0.000 0.978 73 F HN 0.658 nan 8.300 nan 0.000 0.474 74 E N -0.282 120.118 120.200 0.333 0.000 2.086 74 E HA -0.297 4.052 4.350 -0.002 0.000 0.200 74 E C 2.058 178.750 176.600 0.154 0.000 1.012 74 E CA 1.694 58.206 56.400 0.188 0.000 0.812 74 E CB -0.457 29.308 29.700 0.107 0.000 0.743 74 E HN 0.276 nan 8.360 nan 0.000 0.453 75 Q N -0.637 119.240 119.800 0.127 0.000 2.167 75 Q HA -0.150 4.188 4.340 -0.002 0.000 0.202 75 Q C 1.870 178.069 176.000 0.333 0.000 0.970 75 Q CA 1.428 57.263 55.803 0.053 0.000 0.855 75 Q CB -0.420 28.183 28.738 -0.226 0.000 0.911 75 Q HN 0.598 nan 8.270 nan 0.000 0.438 76 Y N 0.030 120.556 120.300 0.377 0.000 2.163 76 Y HA -0.224 4.325 4.550 -0.003 0.000 0.288 76 Y C 2.389 178.372 175.900 0.137 0.000 1.136 76 Y CA 2.015 60.339 58.100 0.373 0.000 1.147 76 Y CB -0.032 38.582 38.460 0.257 0.000 0.987 76 Y HN 0.255 nan 8.280 nan 0.000 0.509 77 Q N 0.415 120.241 119.800 0.043 0.000 2.046 77 Q HA -0.250 4.089 4.340 -0.002 0.000 0.200 77 Q C 2.358 178.313 176.000 -0.075 0.000 0.975 77 Q CA 1.764 57.493 55.803 -0.123 0.000 0.836 77 Q CB -0.314 28.433 28.738 0.016 0.000 0.896 77 Q HN 0.638 nan 8.270 nan 0.000 0.428 78 E N -0.409 119.803 120.200 0.019 0.000 2.033 78 E HA -0.210 4.138 4.350 -0.002 0.000 0.199 78 E C 1.813 178.436 176.600 0.039 0.000 1.011 78 E CA 2.021 58.438 56.400 0.027 0.000 0.815 78 E CB -0.145 29.570 29.700 0.026 0.000 0.755 78 E HN 0.369 nan 8.360 nan 0.000 0.451 79 T N 1.999 116.594 114.554 0.068 0.000 2.684 79 T HA -0.153 4.195 4.350 -0.002 0.000 0.267 79 T C 2.031 176.703 174.700 -0.048 0.000 1.036 79 T CA 1.323 63.469 62.100 0.077 0.000 1.148 79 T CB -0.296 68.720 68.868 0.247 0.000 0.863 79 T HN 0.152 nan 8.240 nan 0.000 0.436 80 L N 0.758 121.853 121.223 -0.214 0.000 1.989 80 L HA -0.125 4.214 4.340 -0.002 0.000 0.211 80 L C 2.959 179.699 176.870 -0.217 0.000 1.071 80 L CA 1.339 55.980 54.840 -0.331 0.000 0.749 80 L CB -0.430 41.294 42.059 -0.559 0.000 0.890 80 L HN 0.205 nan 8.230 nan 0.000 0.431 81 E N -0.763 119.349 120.200 -0.146 0.000 2.110 81 E HA -0.272 4.076 4.350 -0.002 0.000 0.193 81 E C 1.890 178.474 176.600 -0.027 0.000 0.988 81 E CA 1.392 57.742 56.400 -0.085 0.000 0.804 81 E CB -0.337 29.332 29.700 -0.050 0.000 0.745 81 E HN 0.530 nan 8.360 nan 0.000 0.458 82 Y N 1.177 121.425 120.300 -0.086 0.000 2.114 82 Y HA -0.176 4.372 4.550 -0.003 0.000 0.284 82 Y C 2.250 178.143 175.900 -0.011 0.000 1.143 82 Y CA 1.550 59.638 58.100 -0.021 0.000 1.135 82 Y CB -0.237 38.217 38.460 -0.010 0.000 0.980 82 Y HN -0.086 nan 8.280 nan 0.000 0.499 83 I N -0.082 120.372 120.570 -0.192 0.000 2.179 83 I HA -0.347 3.821 4.170 -0.002 0.000 0.242 83 I C 2.313 178.228 176.117 -0.336 0.000 1.088 83 I CA 1.424 62.360 61.300 -0.607 0.000 1.357 83 I CB -0.568 36.913 38.000 -0.865 0.000 1.051 83 I HN 0.278 nan 8.210 nan 0.000 0.409 84 L N 0.760 121.848 121.223 -0.225 0.000 2.129 84 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 84 L C 2.630 179.497 176.870 -0.006 0.000 1.087 84 L CA 1.657 56.424 54.840 -0.121 0.000 0.757 84 L CB -0.684 41.296 42.059 -0.133 0.000 0.896 84 L HN 0.406 nan 8.230 nan 0.000 0.434 85 S N -2.141 113.544 115.700 -0.026 0.000 2.595 85 S HA -0.159 4.310 4.470 -0.002 0.000 0.235 85 S C 1.277 175.832 174.600 -0.076 0.000 0.974 85 S CA 0.612 58.792 58.200 -0.033 0.000 0.942 85 S CB -0.547 62.551 63.200 -0.171 0.000 0.766 85 S HN 0.508 nan 8.310 nan 0.000 0.536 86 H N 0.821 119.829 119.070 -0.104 0.000 2.526 86 H HA 0.310 4.865 4.556 -0.002 0.000 0.274 86 H C -0.202 175.174 175.328 0.081 0.000 0.999 86 H CA 0.027 56.030 56.048 -0.076 0.000 1.157 86 H CB -0.519 29.228 29.762 -0.025 0.000 1.407 86 H HN 0.628 nan 8.280 nan 0.000 0.568 87 H N -0.754 118.337 119.070 0.034 0.000 2.592 87 H HA -0.127 4.428 4.556 -0.002 0.000 0.323 87 H C 0.128 175.495 175.328 0.066 0.000 1.117 87 H CA -0.089 55.973 56.048 0.024 0.000 1.120 87 H CB -1.599 28.172 29.762 0.015 0.000 1.561 87 H HN 0.239 nan 8.280 nan 0.000 0.409 88 V N -0.998 119.015 119.914 0.166 0.000 3.185 88 V HA 0.388 4.506 4.120 -0.002 0.000 0.305 88 V C 0.934 177.091 176.094 0.105 0.000 1.090 88 V CA -0.017 62.376 62.300 0.154 0.000 1.107 88 V CB 1.834 33.714 31.823 0.096 0.000 1.061 88 V HN 0.299 nan 8.190 nan 0.000 0.480 89 T N 1.994 116.623 114.554 0.125 0.000 2.949 89 T HA 0.468 4.816 4.350 -0.002 0.000 0.287 89 T C 1.040 175.794 174.700 0.089 0.000 1.034 89 T CA -0.615 61.546 62.100 0.101 0.000 1.018 89 T CB 1.571 70.514 68.868 0.126 0.000 1.135 89 T HN 0.686 nan 8.240 nan 0.000 0.532 90 R N 0.657 121.201 120.500 0.074 0.000 2.235 90 R HA 0.009 4.348 4.340 -0.002 0.000 0.213 90 R C 0.942 177.309 176.300 0.110 0.000 1.059 90 R CA 0.586 56.717 56.100 0.053 0.000 0.997 90 R CB -0.106 30.216 30.300 0.036 0.000 0.884 90 R HN 0.355 nan 8.270 nan 0.000 0.462 91 N N 0.968 119.788 118.700 0.200 0.000 2.466 91 N HA 0.003 4.742 4.740 -0.002 0.000 0.251 91 N C -1.005 174.744 175.510 0.399 0.000 1.164 91 N CA 0.141 53.411 53.050 0.367 0.000 0.888 91 N CB 0.318 38.993 38.487 0.313 0.000 1.177 91 N HN -0.072 nan 8.380 nan 0.000 0.498 92 T N -0.361 114.354 114.554 0.269 0.000 2.912 92 T HA 0.769 5.117 4.350 -0.002 0.000 0.280 92 T C -0.564 174.145 174.700 0.015 0.000 0.989 92 T CA -0.605 61.615 62.100 0.201 0.000 0.995 92 T CB 1.550 70.542 68.868 0.207 0.000 1.077 92 T HN 0.226 nan 8.240 nan 0.000 0.531 93 A N 1.495 124.248 122.820 -0.112 0.000 2.427 93 A HA 0.676 4.994 4.320 -0.002 0.000 0.298 93 A C -1.248 176.330 177.584 -0.012 0.000 1.036 93 A CA -0.664 51.175 52.037 -0.331 0.000 0.701 93 A CB 0.908 19.175 19.000 -1.221 0.000 1.250 93 A HN 0.611 nan 8.150 nan 0.000 0.412 94 I N 3.375 123.987 120.570 0.069 0.000 2.307 94 I HA 0.312 4.481 4.170 -0.002 0.000 0.289 94 I C -0.350 175.909 176.117 0.237 0.000 1.021 94 I CA -0.401 60.997 61.300 0.163 0.000 1.224 94 I CB 0.670 38.719 38.000 0.082 0.000 1.376 94 I HN 0.485 nan 8.210 nan 0.000 0.470 95 I N 5.617 126.283 120.570 0.160 0.000 2.307 95 I HA 0.370 4.539 4.170 -0.002 0.000 0.289 95 I C 0.605 176.791 176.117 0.115 0.000 1.021 95 I CA -0.558 60.805 61.300 0.106 0.000 1.224 95 I CB 1.458 39.500 38.000 0.071 0.000 1.376 95 I HN 0.598 nan 8.210 nan 0.000 0.470 96 A N 7.269 130.171 122.820 0.136 0.000 2.391 96 A HA 0.511 4.830 4.320 -0.002 0.000 0.316 96 A C -0.181 177.416 177.584 0.023 0.000 1.381 96 A CA -0.341 51.777 52.037 0.135 0.000 0.998 96 A CB 0.087 19.247 19.000 0.267 0.000 1.147 96 A HN 0.502 nan 8.150 nan 0.000 0.545 97 V N 3.473 123.380 119.914 -0.012 0.000 2.304 97 V HA 0.710 4.829 4.120 -0.002 0.000 0.269 97 V C 0.826 176.873 176.094 -0.079 0.000 1.036 97 V CA 0.827 63.084 62.300 -0.072 0.000 0.840 97 V CB -0.126 31.624 31.823 -0.121 0.000 1.036 97 V HN 1.398 nan 8.190 nan 0.000 0.466 98 G N 3.463 112.190 108.800 -0.121 0.000 2.367 98 G HA2 0.478 4.437 3.960 -0.002 0.000 0.272 98 G HA3 0.478 4.437 3.960 -0.002 0.000 0.272 98 G C -0.161 174.703 174.900 -0.059 0.000 1.271 98 G CA -0.084 44.969 45.100 -0.078 0.000 0.893 98 G HN 0.859 nan 8.290 nan 0.000 0.485 99 G N -1.061 107.739 108.800 0.000 0.000 2.543 99 G HA2 0.544 4.503 3.960 -0.002 0.000 0.290 99 G HA3 0.544 4.503 3.960 -0.002 0.000 0.290 99 G C 1.450 176.357 174.900 0.013 0.000 1.310 99 G CA 0.574 45.685 45.100 0.018 0.000 1.025 99 G HN 1.701 nan 8.290 nan 0.000 0.502 100 G N -0.283 108.527 108.800 0.017 0.000 2.469 100 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.220 100 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.220 100 G C 1.930 176.825 174.900 -0.009 0.000 1.136 100 G CA 1.923 47.023 45.100 -0.001 0.000 0.759 100 G HN 0.936 nan 8.290 nan 0.000 0.562 101 A N 0.061 122.874 122.820 -0.012 0.000 1.877 101 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 101 A C 2.534 180.138 177.584 0.033 0.000 1.186 101 A CA 2.480 54.505 52.037 -0.021 0.000 0.620 101 A CB -1.003 17.974 19.000 -0.039 0.000 0.822 101 A HN 0.295 nan 8.150 nan 0.000 0.443 102 T N -0.388 114.192 114.554 0.042 0.000 2.746 102 T HA -0.024 4.324 4.350 -0.002 0.000 0.267 102 T C 1.955 176.742 174.700 0.146 0.000 1.039 102 T CA 1.515 63.672 62.100 0.096 0.000 1.142 102 T CB -0.620 68.282 68.868 0.057 0.000 0.866 102 T HN 0.596 nan 8.240 nan 0.000 0.444 103 G N 1.399 110.263 108.800 0.107 0.000 2.421 103 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.216 103 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.216 103 G C 1.297 176.282 174.900 0.141 0.000 1.171 103 G CA 1.097 46.297 45.100 0.166 0.000 0.775 103 G HN 0.377 nan 8.290 nan 0.000 0.543 104 D N -0.057 120.377 120.400 0.056 0.000 2.087 104 D HA -0.127 4.512 4.640 -0.002 0.000 0.192 104 D C 1.968 178.252 176.300 -0.027 0.000 0.993 104 D CA 0.797 54.784 54.000 -0.022 0.000 0.828 104 D CB -0.500 40.256 40.800 -0.074 0.000 0.968 104 D HN 0.260 nan 8.370 nan 0.000 0.448 105 F N 1.418 121.318 119.950 -0.082 0.000 2.069 105 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 105 F C 2.181 177.957 175.800 -0.041 0.000 1.113 105 F CA 1.896 59.865 58.000 -0.052 0.000 1.214 105 F CB -0.506 38.467 39.000 -0.044 0.000 0.978 105 F HN -0.043 nan 8.300 nan 0.000 0.474 106 A N 0.254 122.993 122.820 -0.135 0.000 1.972 106 A HA -0.030 4.289 4.320 -0.002 0.000 0.219 106 A C 2.452 179.706 177.584 -0.550 0.000 1.169 106 A CA 1.583 53.460 52.037 -0.266 0.000 0.635 106 A CB -1.831 17.214 19.000 0.074 0.000 0.810 106 A HN 0.560 nan 8.150 nan 0.000 0.446 107 G N -1.273 107.164 108.800 -0.606 0.000 2.418 107 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.217 107 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.217 107 G C 1.400 175.902 174.900 -0.664 0.000 1.158 107 G CA 1.094 45.502 45.100 -1.153 0.000 0.771 107 G HN 0.432 nan 8.290 nan 0.000 0.545 108 F N 1.458 121.050 119.950 -0.597 0.000 2.171 108 F HA -0.034 4.492 4.527 -0.003 0.000 0.300 108 F C 2.629 178.150 175.800 -0.464 0.000 1.090 108 F CA 0.599 58.284 58.000 -0.524 0.000 1.293 108 F CB -0.405 38.270 39.000 -0.543 0.000 1.013 108 F HN 0.016 nan 8.300 nan 0.000 0.486 109 V N 0.240 119.842 119.914 -0.519 0.000 2.307 109 V HA -0.265 3.853 4.120 -0.002 0.000 0.245 109 V C 2.767 178.550 176.094 -0.519 0.000 1.045 109 V CA 1.730 63.720 62.300 -0.517 0.000 1.024 109 V CB -1.517 29.976 31.823 -0.550 0.000 0.651 109 V HN 0.407 nan 8.190 nan 0.000 0.449 110 A N 0.039 122.518 122.820 -0.569 0.000 1.908 110 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 110 A C 2.384 179.546 177.584 -0.703 0.000 1.181 110 A CA 2.118 53.856 52.037 -0.497 0.000 0.627 110 A CB -0.762 17.950 19.000 -0.480 0.000 0.818 110 A HN 0.585 nan 8.150 nan 0.000 0.445 111 A N -0.709 121.488 122.820 -1.038 0.000 2.015 111 A HA -0.023 4.296 4.320 -0.002 0.000 0.219 111 A C 2.299 179.433 177.584 -0.750 0.000 1.163 111 A CA 2.332 53.490 52.037 -1.466 0.000 0.646 111 A CB -0.845 17.543 19.000 -1.021 0.000 0.806 111 A HN 0.763 nan 8.150 nan 0.000 0.448 112 T N -3.659 110.548 114.554 -0.579 0.000 3.023 112 T HA 0.271 4.620 4.350 -0.002 0.000 0.249 112 T C 0.542 175.041 174.700 -0.335 0.000 1.050 112 T CA -0.104 61.744 62.100 -0.420 0.000 1.088 112 T CB -0.453 68.135 68.868 -0.467 0.000 0.946 112 T HN 0.108 nan 8.240 nan 0.000 0.480 113 L N 4.158 125.166 121.223 -0.358 0.000 2.615 113 L HA 0.228 4.567 4.340 -0.002 0.000 0.271 113 L C 0.490 177.234 176.870 -0.210 0.000 1.183 113 L CA -0.044 54.625 54.840 -0.286 0.000 0.933 113 L CB -0.824 41.059 42.059 -0.293 0.000 1.199 113 L HN 0.408 nan 8.230 nan 0.000 0.487 114 L N 5.915 127.037 121.223 -0.168 0.000 3.781 114 L HA -0.385 3.953 4.340 -0.002 0.000 0.426 114 L C 1.119 177.925 176.870 -0.106 0.000 1.197 114 L CA 0.542 55.312 54.840 -0.117 0.000 0.907 114 L CB -1.625 40.382 42.059 -0.087 0.000 1.812 114 L HN 0.903 nan 8.230 nan 0.000 0.956 115 R N -2.837 117.585 120.500 -0.130 0.000 4.016 115 R HA -0.163 4.176 4.340 -0.002 0.000 0.385 115 R C 0.723 176.956 176.300 -0.111 0.000 1.158 115 R CA 1.044 57.078 56.100 -0.110 0.000 1.117 115 R CB -1.916 28.348 30.300 -0.059 0.000 1.635 115 R HN 1.123 nan 8.270 nan 0.000 0.560 116 G N -0.692 108.015 108.800 -0.154 0.000 2.621 116 G HA2 0.292 4.251 3.960 -0.002 0.000 0.355 116 G HA3 0.292 4.251 3.960 -0.002 0.000 0.355 116 G C -0.531 174.337 174.900 -0.053 0.000 1.509 116 G CA -0.436 44.599 45.100 -0.109 0.000 1.000 116 G HN 0.665 nan 8.290 nan 0.000 0.646 117 V N -0.138 119.741 119.914 -0.059 0.000 3.145 117 V HA 0.789 4.907 4.120 -0.002 0.000 0.311 117 V C 0.217 176.249 176.094 -0.103 0.000 1.238 117 V CA -1.526 60.699 62.300 -0.124 0.000 1.066 117 V CB 1.538 33.306 31.823 -0.092 0.000 1.144 117 V HN 0.859 nan 8.190 nan 0.000 0.465 118 H N 0.638 119.724 119.070 0.026 0.000 2.732 118 H HA 0.407 4.962 4.556 -0.002 0.000 0.351 118 H C -1.253 174.102 175.328 0.045 0.000 1.090 118 H CA 0.304 56.340 56.048 -0.020 0.000 1.431 118 H CB 1.174 30.763 29.762 -0.288 0.000 1.447 118 H HN 0.752 nan 8.280 nan 0.000 0.582 119 F N 4.120 124.080 119.950 0.017 0.000 2.539 119 F HA 0.290 4.816 4.527 -0.002 0.000 0.328 119 F C -1.285 174.474 175.800 -0.069 0.000 1.148 119 F CA -0.975 57.015 58.000 -0.017 0.000 0.940 119 F CB 0.790 39.834 39.000 0.074 0.000 1.194 119 F HN 0.269 nan 8.300 nan 0.000 0.438 120 I N 5.933 126.324 120.570 -0.299 0.000 2.339 120 I HA 0.241 4.410 4.170 -0.002 0.000 0.290 120 I C -0.411 175.353 176.117 -0.589 0.000 0.994 120 I CA -0.625 60.422 61.300 -0.421 0.000 1.191 120 I CB 1.530 39.420 38.000 -0.183 0.000 1.343 120 I HN 0.564 nan 8.210 nan 0.000 0.458 121 Q N 5.338 124.753 119.800 -0.641 0.000 2.314 121 Q HA 0.302 4.641 4.340 -0.002 0.000 0.257 121 Q C -0.517 175.374 176.000 -0.182 0.000 0.975 121 Q CA -0.242 55.277 55.803 -0.474 0.000 0.933 121 Q CB 2.289 30.762 28.738 -0.443 0.000 1.195 121 Q HN 0.372 nan 8.270 nan 0.000 0.426 122 V N 6.261 126.114 119.914 -0.101 0.000 2.225 122 V HA 0.212 4.331 4.120 -0.002 0.000 0.264 122 V C -2.242 173.811 176.094 -0.068 0.000 1.067 122 V CA -1.755 60.546 62.300 0.002 0.000 0.903 122 V CB 0.854 32.718 31.823 0.067 0.000 1.136 122 V HN 0.532 nan 8.190 nan 0.000 0.456 123 P HA 0.109 nan 4.420 nan 0.000 0.264 123 P C 0.860 178.089 177.300 -0.118 0.000 1.193 123 P CA 0.536 63.532 63.100 -0.173 0.000 0.763 123 P CB 0.572 31.970 31.700 -0.504 0.000 0.810 124 T N -1.658 112.767 114.554 -0.214 0.000 3.111 124 T HA 0.219 4.568 4.350 -0.002 0.000 0.284 124 T C 0.407 175.121 174.700 0.023 0.000 0.983 124 T CA -0.028 61.830 62.100 -0.403 0.000 0.900 124 T CB -0.196 68.173 68.868 -0.832 0.000 1.132 124 T HN 0.255 nan 8.240 nan 0.000 0.531 125 T N 0.640 115.266 114.554 0.121 0.000 2.916 125 T HA 0.635 4.984 4.350 -0.002 0.000 0.292 125 T C 1.056 175.928 174.700 0.287 0.000 1.064 125 T CA -0.752 61.459 62.100 0.186 0.000 1.011 125 T CB 1.692 70.639 68.868 0.133 0.000 1.152 125 T HN 0.081 nan 8.240 nan 0.000 0.510 126 I N 1.168 121.901 120.570 0.272 0.000 2.193 126 I HA -0.062 4.106 4.170 -0.002 0.000 0.240 126 I C 2.430 178.792 176.117 0.408 0.000 1.084 126 I CA 1.031 62.522 61.300 0.317 0.000 1.365 126 I CB -0.125 38.002 38.000 0.211 0.000 1.064 126 I HN 0.547 nan 8.210 nan 0.000 0.410 127 L N 0.940 122.353 121.223 0.316 0.000 2.081 127 L HA -0.249 4.090 4.340 -0.002 0.000 0.212 127 L C 2.500 179.506 176.870 0.227 0.000 1.080 127 L CA 1.612 56.638 54.840 0.309 0.000 0.754 127 L CB -0.297 41.898 42.059 0.225 0.000 0.893 127 L HN 0.255 nan 8.230 nan 0.000 0.433 128 A N -0.785 122.125 122.820 0.151 0.000 2.259 128 A HA -0.223 4.096 4.320 -0.002 0.000 0.212 128 A C 1.957 179.472 177.584 -0.115 0.000 1.178 128 A CA 1.152 53.187 52.037 -0.004 0.000 0.734 128 A CB -0.987 17.978 19.000 -0.059 0.000 0.774 128 A HN 0.824 nan 8.150 nan 0.000 0.481 129 H N -0.971 118.078 119.070 -0.035 0.000 2.462 129 H HA -0.088 4.467 4.556 -0.002 0.000 0.292 129 H C 1.391 176.766 175.328 0.078 0.000 1.049 129 H CA 1.578 57.618 56.048 -0.014 0.000 1.334 129 H CB -0.161 29.803 29.762 0.336 0.000 1.404 129 H HN 0.513 nan 8.280 nan 0.000 0.544 130 D N 1.308 121.354 120.400 -0.589 0.000 2.202 130 D HA -0.135 4.504 4.640 -0.002 0.000 0.214 130 D C 2.477 178.711 176.300 -0.109 0.000 0.967 130 D CA 2.136 55.917 54.000 -0.365 0.000 0.871 130 D CB -0.134 40.467 40.800 -0.332 0.000 1.020 130 D HN 0.355 nan 8.370 nan 0.000 0.474 131 S N -0.307 115.350 115.700 -0.073 0.000 2.399 131 S HA -0.161 4.308 4.470 -0.002 0.000 0.231 131 S C 1.993 176.575 174.600 -0.031 0.000 1.022 131 S CA 1.414 59.595 58.200 -0.030 0.000 0.983 131 S CB -0.896 62.294 63.200 -0.016 0.000 0.803 131 S HN 0.286 nan 8.310 nan 0.000 0.480 132 S N 0.239 115.894 115.700 -0.075 0.000 2.607 132 S HA 0.267 4.735 4.470 -0.002 0.000 0.224 132 S C 0.376 174.954 174.600 -0.036 0.000 0.969 132 S CA -0.254 57.895 58.200 -0.086 0.000 0.927 132 S CB -0.416 62.678 63.200 -0.177 0.000 0.772 132 S HN 0.342 nan 8.310 nan 0.000 0.533 133 V N 0.628 120.550 119.914 0.014 0.000 2.604 133 V HA 0.759 4.878 4.120 -0.002 0.000 0.305 133 V C 1.017 177.187 176.094 0.126 0.000 1.043 133 V CA -0.045 62.320 62.300 0.108 0.000 0.888 133 V CB 0.904 32.784 31.823 0.096 0.000 0.995 133 V HN 0.437 nan 8.190 nan 0.000 0.429 134 G N 2.473 111.404 108.800 0.218 0.000 2.231 134 G HA2 0.088 4.046 3.960 -0.002 0.000 0.206 134 G HA3 0.088 4.046 3.960 -0.002 0.000 0.206 134 G C 1.149 176.177 174.900 0.212 0.000 0.996 134 G CA 0.349 45.578 45.100 0.216 0.000 0.645 134 G HN 2.191 nan 8.290 nan 0.000 0.498 135 G N -0.083 108.800 108.800 0.139 0.000 2.220 135 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.269 135 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.269 135 G C 0.411 175.341 174.900 0.049 0.000 0.977 135 G CA 1.436 46.605 45.100 0.116 0.000 0.634 135 G HN 0.963 nan 8.290 nan 0.000 0.539 136 K N 0.653 121.028 120.400 -0.042 0.000 2.379 136 K HA 0.460 4.779 4.320 -0.002 0.000 0.284 136 K C 0.498 176.984 176.600 -0.190 0.000 1.044 136 K CA 0.495 56.618 56.287 -0.272 0.000 0.974 136 K CB 1.294 33.623 32.500 -0.284 0.000 0.962 136 K HN 0.694 nan 8.250 nan 0.000 0.474 137 V N -0.851 118.906 119.914 -0.262 0.000 3.159 137 V HA 0.971 5.089 4.120 -0.002 0.000 0.308 137 V C -0.061 175.789 176.094 -0.406 0.000 1.190 137 V CA -0.525 61.635 62.300 -0.233 0.000 1.037 137 V CB 1.842 33.571 31.823 -0.157 0.000 1.060 137 V HN 0.921 nan 8.190 nan 0.000 0.437 138 G N 0.881 109.422 108.800 -0.431 0.000 2.343 138 G HA2 0.535 4.494 3.960 -0.002 0.000 0.289 138 G HA3 0.535 4.494 3.960 -0.002 0.000 0.289 138 G C -1.509 173.085 174.900 -0.509 0.000 1.295 138 G CA -0.166 44.497 45.100 -0.727 0.000 0.869 138 G HN 1.964 nan 8.290 nan 0.000 0.522 139 I N -2.595 117.610 120.570 -0.609 0.000 3.239 139 I HA 0.702 4.870 4.170 -0.002 0.000 0.314 139 I C -0.724 175.139 176.117 -0.424 0.000 1.126 139 I CA -1.466 59.588 61.300 -0.410 0.000 0.973 139 I CB 2.187 39.943 38.000 -0.406 0.000 1.252 139 I HN 0.402 nan 8.210 nan 0.000 0.463 140 N N 1.344 119.857 118.700 -0.312 0.000 2.458 140 N HA 0.455 5.194 4.740 -0.002 0.000 0.271 140 N C -0.730 174.622 175.510 -0.264 0.000 1.210 140 N CA -0.361 52.521 53.050 -0.281 0.000 0.978 140 N CB 1.632 40.045 38.487 -0.123 0.000 1.206 140 N HN 0.736 nan 8.380 nan 0.000 0.536 141 S N -0.633 114.920 115.700 -0.246 0.000 2.671 141 S HA 0.296 4.764 4.470 -0.002 0.000 0.299 141 S C 0.651 175.213 174.600 -0.064 0.000 1.116 141 S CA -0.656 57.490 58.200 -0.091 0.000 0.912 141 S CB 1.022 64.172 63.200 -0.084 0.000 1.130 141 S HN 0.290 nan 8.310 nan 0.000 0.501 142 K N 1.176 121.627 120.400 0.084 0.000 2.280 142 K HA -0.008 4.311 4.320 -0.002 0.000 0.202 142 K C 1.351 178.032 176.600 0.136 0.000 1.047 142 K CA 1.214 57.604 56.287 0.171 0.000 0.942 142 K CB -0.197 32.387 32.500 0.140 0.000 0.739 142 K HN 0.578 nan 8.250 nan 0.000 0.457 143 Q N -0.188 119.607 119.800 -0.009 0.000 2.403 143 Q HA 0.162 4.501 4.340 -0.002 0.000 0.203 143 Q C 0.759 176.706 176.000 -0.088 0.000 0.932 143 Q CA 0.306 56.098 55.803 -0.018 0.000 0.945 143 Q CB 0.980 29.686 28.738 -0.054 0.000 1.045 143 Q HN 0.332 nan 8.270 nan 0.000 0.511 144 G N 0.323 108.827 108.800 -0.494 0.000 2.368 144 G HA2 -0.018 3.940 3.960 -0.002 0.000 0.302 144 G HA3 -0.018 3.940 3.960 -0.002 0.000 0.302 144 G C -1.372 173.035 174.900 -0.821 0.000 1.329 144 G CA -1.088 43.552 45.100 -0.767 0.000 0.935 144 G HN -0.156 nan 8.290 nan 0.000 0.590 145 K N 1.231 121.229 120.400 -0.669 0.000 2.448 145 K HA 0.129 4.448 4.320 -0.002 0.000 0.278 145 K C 0.449 176.762 176.600 -0.478 0.000 1.009 145 K CA -0.081 55.876 56.287 -0.550 0.000 0.995 145 K CB 0.154 32.233 32.500 -0.702 0.000 0.917 145 K HN 0.651 nan 8.250 nan 0.000 0.481 146 N N 1.967 120.415 118.700 -0.419 0.000 2.699 146 N HA -0.209 4.530 4.740 -0.002 0.000 0.256 146 N C 0.243 175.550 175.510 -0.338 0.000 0.993 146 N CA 0.352 53.175 53.050 -0.377 0.000 0.759 146 N CB -0.735 37.546 38.487 -0.342 0.000 0.906 146 N HN 0.359 nan 8.380 nan 0.000 0.541 147 L N -0.883 120.144 121.223 -0.328 0.000 2.529 147 L HA 0.285 4.624 4.340 -0.002 0.000 0.223 147 L C 0.600 177.309 176.870 -0.268 0.000 1.113 147 L CA 0.639 55.327 54.840 -0.253 0.000 0.861 147 L CB 0.158 42.098 42.059 -0.199 0.000 1.012 147 L HN 0.233 nan 8.230 nan 0.000 0.461 148 I N -1.374 118.956 120.570 -0.400 0.000 2.465 148 I HA 0.675 4.844 4.170 -0.002 0.000 0.291 148 I C 0.534 176.151 176.117 -0.833 0.000 1.014 148 I CA -0.186 60.820 61.300 -0.491 0.000 1.093 148 I CB 1.656 39.338 38.000 -0.530 0.000 1.267 148 I HN 0.040 nan 8.210 nan 0.000 0.431 149 G N 3.175 111.445 108.800 -0.883 0.000 2.441 149 G HA2 0.853 4.812 3.960 -0.002 0.000 0.225 149 G HA3 0.853 4.812 3.960 -0.002 0.000 0.225 149 G C -1.932 172.632 174.900 -0.560 0.000 1.200 149 G CA 0.171 44.597 45.100 -1.124 0.000 0.947 149 G HN 1.069 nan 8.290 nan 0.000 0.484 150 A N -1.649 120.928 122.820 -0.405 0.000 2.544 150 A HA 0.677 4.996 4.320 -0.002 0.000 0.291 150 A C -2.217 175.231 177.584 -0.225 0.000 1.055 150 A CA -0.650 51.293 52.037 -0.157 0.000 0.651 150 A CB 0.399 19.425 19.000 0.044 0.000 1.296 150 A HN 1.213 nan 8.150 nan 0.000 0.431 151 F N 0.964 120.929 119.950 0.025 0.000 2.332 151 F HA 0.567 5.093 4.527 -0.002 0.000 0.368 151 F C -0.492 175.382 175.800 0.123 0.000 1.110 151 F CA 0.236 58.261 58.000 0.041 0.000 1.087 151 F CB 1.214 40.218 39.000 0.006 0.000 1.235 151 F HN 0.516 nan 8.300 nan 0.000 0.470 152 Y N 3.896 124.243 120.300 0.079 0.000 2.322 152 Y HA 0.453 5.002 4.550 -0.002 0.000 0.324 152 Y C -0.169 175.758 175.900 0.045 0.000 1.027 152 Y CA -1.173 56.952 58.100 0.041 0.000 1.179 152 Y CB 0.822 39.269 38.460 -0.022 0.000 1.136 152 Y HN 0.440 nan 8.280 nan 0.000 0.449 153 R N 7.042 127.379 120.500 -0.272 0.000 2.449 153 R HA 0.161 4.499 4.340 -0.002 0.000 0.296 153 R C -2.326 173.719 176.300 -0.425 0.000 1.047 153 R CA -1.336 54.583 56.100 -0.302 0.000 1.018 153 R CB 0.100 30.307 30.300 -0.155 0.000 0.962 153 R HN 0.431 nan 8.270 nan 0.000 0.428 154 P HA 0.035 nan 4.420 nan 0.000 0.274 154 P C 0.010 177.079 177.300 -0.386 0.000 1.246 154 P CA -0.265 62.604 63.100 -0.384 0.000 0.795 154 P CB 0.825 32.117 31.700 -0.681 0.000 1.006 155 T N -0.600 113.849 114.554 -0.174 0.000 2.896 155 T HA 0.203 4.552 4.350 -0.002 0.000 0.263 155 T C 0.826 175.511 174.700 -0.026 0.000 1.050 155 T CA 1.438 63.536 62.100 -0.002 0.000 1.140 155 T CB -0.180 68.772 68.868 0.140 0.000 0.877 155 T HN 0.744 nan 8.240 nan 0.000 0.457 156 A N -0.122 122.582 122.820 -0.194 0.000 2.610 156 A HA 0.660 4.979 4.320 -0.002 0.000 0.291 156 A C -1.836 175.648 177.584 -0.166 0.000 1.086 156 A CA -0.621 51.342 52.037 -0.124 0.000 0.677 156 A CB 1.405 20.207 19.000 -0.329 0.000 1.278 156 A HN 0.021 nan 8.150 nan 0.000 0.414 157 V N 1.709 121.618 119.914 -0.007 0.000 2.409 157 V HA 0.397 4.516 4.120 -0.002 0.000 0.290 157 V C -0.770 175.402 176.094 0.131 0.000 1.017 157 V CA -0.004 62.292 62.300 -0.007 0.000 0.841 157 V CB 1.106 32.957 31.823 0.047 0.000 1.003 157 V HN 0.643 nan 8.190 nan 0.000 0.426 158 I N 5.382 126.042 120.570 0.150 0.000 2.330 158 I HA 0.351 4.520 4.170 -0.002 0.000 0.286 158 I C -0.701 175.624 176.117 0.347 0.000 1.025 158 I CA -0.337 61.148 61.300 0.308 0.000 1.197 158 I CB 0.840 39.016 38.000 0.293 0.000 1.358 158 I HN 0.607 nan 8.210 nan 0.000 0.467 159 Y N 6.121 126.557 120.300 0.225 0.000 2.717 159 Y HA 0.191 4.740 4.550 -0.002 0.000 0.329 159 Y C -0.018 176.003 175.900 0.201 0.000 1.017 159 Y CA -0.956 57.263 58.100 0.197 0.000 1.275 159 Y CB 0.708 39.263 38.460 0.159 0.000 1.109 159 Y HN 0.498 nan 8.280 nan 0.000 0.511 160 D N 6.635 127.291 120.400 0.427 0.000 2.441 160 D HA 0.085 4.724 4.640 -0.002 0.000 0.221 160 D C 0.967 177.300 176.300 0.053 0.000 1.156 160 D CA -0.011 54.095 54.000 0.176 0.000 0.896 160 D CB 0.689 41.560 40.800 0.118 0.000 1.028 160 D HN 0.744 nan 8.370 nan 0.000 0.509 161 L N 2.361 123.417 121.223 -0.278 0.000 2.357 161 L HA -0.197 4.142 4.340 -0.002 0.000 0.220 161 L C 1.570 178.343 176.870 -0.162 0.000 1.123 161 L CA 0.745 55.321 54.840 -0.441 0.000 0.782 161 L CB -0.175 41.285 42.059 -0.998 0.000 0.910 161 L HN 0.328 nan 8.230 nan 0.000 0.442 162 D N -0.028 120.340 120.400 -0.053 0.000 2.182 162 D HA -0.188 4.451 4.640 -0.002 0.000 0.201 162 D C 1.995 178.354 176.300 0.098 0.000 0.986 162 D CA 1.230 55.275 54.000 0.075 0.000 0.847 162 D CB -0.119 40.665 40.800 -0.027 0.000 0.942 162 D HN 0.248 nan 8.370 nan 0.000 0.467 163 F N 1.027 121.012 119.950 0.059 0.000 2.250 163 F HA -0.121 4.405 4.527 -0.002 0.000 0.301 163 F C 2.337 178.239 175.800 0.169 0.000 1.077 163 F CA 0.595 58.648 58.000 0.089 0.000 1.348 163 F CB -0.472 38.560 39.000 0.053 0.000 1.040 163 F HN -0.017 nan 8.300 nan 0.000 0.509 164 L N -0.515 120.901 121.223 0.321 0.000 2.141 164 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 164 L C 2.150 179.145 176.870 0.207 0.000 1.094 164 L CA 1.133 56.119 54.840 0.243 0.000 0.763 164 L CB -0.754 41.409 42.059 0.174 0.000 0.908 164 L HN 0.068 nan 8.230 nan 0.000 0.437 165 K N -0.018 120.501 120.400 0.199 0.000 2.362 165 K HA -0.162 4.156 4.320 -0.002 0.000 0.202 165 K C 1.788 178.464 176.600 0.126 0.000 1.045 165 K CA 1.799 58.178 56.287 0.153 0.000 0.936 165 K CB -0.324 32.260 32.500 0.140 0.000 0.747 165 K HN 0.495 nan 8.250 nan 0.000 0.467 166 T N -1.656 112.996 114.554 0.162 0.000 3.086 166 T HA 0.195 4.544 4.350 -0.002 0.000 0.250 166 T C 0.619 175.330 174.700 0.018 0.000 1.074 166 T CA -0.343 61.797 62.100 0.067 0.000 0.988 166 T CB -0.061 68.854 68.868 0.078 0.000 0.988 166 T HN -0.050 nan 8.240 nan 0.000 0.530 167 L N 2.698 123.978 121.223 0.095 0.000 2.462 167 L HA 0.329 4.668 4.340 -0.002 0.000 0.272 167 L C -2.080 174.828 176.870 0.063 0.000 1.166 167 L CA -1.905 52.986 54.840 0.086 0.000 0.880 167 L CB 0.084 42.217 42.059 0.123 0.000 1.142 167 L HN 0.059 nan 8.230 nan 0.000 0.473 168 P HA 0.043 nan 4.420 nan 0.000 0.274 168 P C 0.458 177.834 177.300 0.127 0.000 1.256 168 P CA -0.396 62.743 63.100 0.066 0.000 0.795 168 P CB 0.565 32.288 31.700 0.039 0.000 1.038 169 F N 0.805 120.739 119.950 -0.026 0.000 2.171 169 F HA -0.179 4.347 4.527 -0.002 0.000 0.300 169 F C 2.318 178.103 175.800 -0.025 0.000 1.090 169 F CA 1.368 59.340 58.000 -0.046 0.000 1.293 169 F CB 0.077 39.034 39.000 -0.073 0.000 1.013 169 F HN 0.210 nan 8.300 nan 0.000 0.486 170 K N -0.132 120.279 120.400 0.018 0.000 2.089 170 K HA -0.267 4.052 4.320 -0.002 0.000 0.210 170 K C 1.977 178.579 176.600 0.005 0.000 1.048 170 K CA 1.822 58.102 56.287 -0.011 0.000 0.926 170 K CB -0.105 32.407 32.500 0.019 0.000 0.714 170 K HN 0.287 nan 8.250 nan 0.000 0.448 171 Q N 0.287 120.093 119.800 0.009 0.000 2.187 171 Q HA -0.031 4.307 4.340 -0.002 0.000 0.199 171 Q C 2.177 178.181 176.000 0.007 0.000 0.957 171 Q CA 0.974 56.807 55.803 0.050 0.000 0.857 171 Q CB -0.037 28.750 28.738 0.083 0.000 0.929 171 Q HN 0.465 nan 8.270 nan 0.000 0.453 172 I N 0.475 120.987 120.570 -0.098 0.000 2.286 172 I HA -0.263 3.905 4.170 -0.002 0.000 0.248 172 I C 2.149 178.099 176.117 -0.279 0.000 1.115 172 I CA 0.885 62.090 61.300 -0.158 0.000 1.392 172 I CB -0.249 37.648 38.000 -0.172 0.000 1.065 172 I HN 0.132 nan 8.210 nan 0.000 0.418 173 L N -0.450 120.466 121.223 -0.511 0.000 2.023 173 L HA -0.184 4.155 4.340 -0.002 0.000 0.205 173 L C 2.764 179.596 176.870 -0.063 0.000 1.073 173 L CA 1.279 55.775 54.840 -0.573 0.000 0.745 173 L CB -0.695 40.747 42.059 -1.027 0.000 0.900 173 L HN 0.197 nan 8.230 nan 0.000 0.435 174 S N 0.204 115.982 115.700 0.129 0.000 2.359 174 S HA -0.182 4.287 4.470 -0.002 0.000 0.223 174 S C 1.948 176.655 174.600 0.179 0.000 1.039 174 S CA 1.704 60.072 58.200 0.280 0.000 1.042 174 S CB -0.530 62.846 63.200 0.293 0.000 0.915 174 S HN 0.541 nan 8.310 nan 0.000 0.439 175 G N -1.342 107.553 108.800 0.157 0.000 2.471 175 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.219 175 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.219 175 G C 1.229 176.250 174.900 0.202 0.000 1.125 175 G CA 0.690 45.903 45.100 0.189 0.000 0.775 175 G HN 0.678 nan 8.290 nan 0.000 0.548 176 Y N 1.512 121.829 120.300 0.029 0.000 2.439 176 Y HA 0.188 4.737 4.550 -0.002 0.000 0.292 176 Y C 2.788 178.755 175.900 0.112 0.000 1.130 176 Y CA 0.785 58.897 58.100 0.021 0.000 1.254 176 Y CB 0.116 38.521 38.460 -0.091 0.000 1.000 176 Y HN 0.245 nan 8.280 nan 0.000 0.554 177 A N 0.480 123.321 122.820 0.035 0.000 1.917 177 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 177 A C 2.057 179.610 177.584 -0.051 0.000 1.182 177 A CA 2.030 54.035 52.037 -0.054 0.000 0.633 177 A CB -0.528 18.427 19.000 -0.075 0.000 0.819 177 A HN 0.470 nan 8.150 nan 0.000 0.448 178 E N -0.197 120.010 120.200 0.011 0.000 2.072 178 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 178 E C 2.289 178.883 176.600 -0.010 0.000 0.985 178 E CA 1.283 57.678 56.400 -0.008 0.000 0.801 178 E CB -0.760 29.012 29.700 0.120 0.000 0.750 178 E HN 0.402 nan 8.360 nan 0.000 0.452 179 V N 0.900 120.886 119.914 0.120 0.000 2.255 179 V HA -0.292 3.827 4.120 -0.002 0.000 0.247 179 V C 2.291 178.405 176.094 0.033 0.000 1.051 179 V CA 2.097 64.471 62.300 0.123 0.000 1.018 179 V CB -0.809 31.042 31.823 0.046 0.000 0.641 179 V HN 0.257 nan 8.190 nan 0.000 0.445 180 Y N 1.056 121.117 120.300 -0.398 0.000 2.165 180 Y HA -0.284 4.265 4.550 -0.002 0.000 0.286 180 Y C 2.752 178.617 175.900 -0.057 0.000 1.155 180 Y CA 2.379 60.307 58.100 -0.286 0.000 1.164 180 Y CB -0.140 38.047 38.460 -0.456 0.000 0.978 180 Y HN 0.120 nan 8.280 nan 0.000 0.513 181 K N -0.602 119.762 120.400 -0.059 0.000 2.113 181 K HA -0.277 4.042 4.320 -0.002 0.000 0.208 181 K C 1.676 178.240 176.600 -0.060 0.000 1.047 181 K CA 2.210 58.431 56.287 -0.111 0.000 0.928 181 K CB -0.461 31.969 32.500 -0.116 0.000 0.716 181 K HN 0.599 nan 8.250 nan 0.000 0.446 182 H N -0.994 118.103 119.070 0.045 0.000 2.462 182 H HA -0.011 4.544 4.556 -0.002 0.000 0.292 182 H C 1.950 177.312 175.328 0.056 0.000 1.049 182 H CA 0.577 56.672 56.048 0.078 0.000 1.334 182 H CB 0.213 30.074 29.762 0.165 0.000 1.404 182 H HN 0.365 nan 8.280 nan 0.000 0.544 183 A N 0.926 123.821 122.820 0.125 0.000 1.872 183 A HA -0.095 4.224 4.320 -0.002 0.000 0.214 183 A C 2.264 179.873 177.584 0.041 0.000 1.187 183 A CA 0.801 52.886 52.037 0.080 0.000 0.614 183 A CB -0.638 18.377 19.000 0.024 0.000 0.826 183 A HN 0.280 nan 8.150 nan 0.000 0.442 184 L N -0.871 120.308 121.223 -0.073 0.000 2.043 184 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 184 L C 2.258 179.189 176.870 0.101 0.000 1.075 184 L CA 0.881 55.744 54.840 0.037 0.000 0.752 184 L CB -0.583 41.395 42.059 -0.135 0.000 0.891 184 L HN 0.284 nan 8.230 nan 0.000 0.432 185 L N -0.381 120.875 121.223 0.055 0.000 2.362 185 L HA -0.127 4.212 4.340 -0.002 0.000 0.219 185 L C 1.524 178.443 176.870 0.081 0.000 1.134 185 L CA 1.445 56.316 54.840 0.052 0.000 0.807 185 L CB -1.097 41.018 42.059 0.093 0.000 0.927 185 L HN 0.247 nan 8.230 nan 0.000 0.447 186 N N -0.351 118.414 118.700 0.108 0.000 2.270 186 N HA 0.357 5.096 4.740 -0.002 0.000 0.198 186 N C 0.470 176.036 175.510 0.092 0.000 1.117 186 N CA 0.631 53.737 53.050 0.093 0.000 0.845 186 N CB 0.500 39.044 38.487 0.095 0.000 0.980 186 N HN 0.286 nan 8.380 nan 0.000 0.486 187 G N 0.641 109.537 108.800 0.159 0.000 2.699 187 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.686 187 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.686 187 G C 0.384 175.202 174.900 -0.136 0.000 1.301 187 G CA -0.129 45.057 45.100 0.143 0.000 0.816 187 G HN 0.209 nan 8.290 nan 0.000 0.595 188 E N -0.159 119.687 120.200 -0.591 0.000 2.086 188 E HA -0.207 4.142 4.350 -0.002 0.000 0.200 188 E C 2.534 178.861 176.600 -0.456 0.000 1.012 188 E CA 2.398 58.148 56.400 -1.083 0.000 0.812 188 E CB -0.261 28.922 29.700 -0.861 0.000 0.743 188 E HN 0.765 nan 8.360 nan 0.000 0.453 189 S N -1.071 114.488 115.700 -0.235 0.000 2.423 189 S HA -0.077 4.392 4.470 -0.002 0.000 0.231 189 S C 1.768 176.338 174.600 -0.049 0.000 1.014 189 S CA 1.099 59.230 58.200 -0.116 0.000 0.965 189 S CB -0.201 62.960 63.200 -0.064 0.000 0.785 189 S HN 0.462 nan 8.310 nan 0.000 0.495 190 A N 0.186 122.986 122.820 -0.033 0.000 1.903 190 A HA 0.086 4.405 4.320 -0.002 0.000 0.213 190 A C 2.283 179.909 177.584 0.069 0.000 1.185 190 A CA 1.575 53.646 52.037 0.055 0.000 0.628 190 A CB -1.207 17.839 19.000 0.078 0.000 0.830 190 A HN 0.528 nan 8.150 nan 0.000 0.446 191 T N 0.332 114.886 114.554 -0.001 0.000 2.788 191 T HA -0.163 4.185 4.350 -0.002 0.000 0.268 191 T C 1.958 176.697 174.700 0.065 0.000 1.044 191 T CA 1.822 63.945 62.100 0.038 0.000 1.139 191 T CB -0.203 68.715 68.868 0.084 0.000 0.867 191 T HN 0.594 nan 8.240 nan 0.000 0.454 192 Q N 0.084 119.874 119.800 -0.017 0.000 2.331 192 Q HA -0.019 4.320 4.340 -0.002 0.000 0.203 192 Q C 1.882 177.912 176.000 0.050 0.000 0.944 192 Q CA 0.675 56.477 55.803 -0.002 0.000 0.892 192 Q CB -0.012 28.683 28.738 -0.071 0.000 0.983 192 Q HN 0.398 nan 8.270 nan 0.000 0.482 193 D N 0.838 121.285 120.400 0.079 0.000 2.219 193 D HA -0.110 4.529 4.640 -0.002 0.000 0.205 193 D C 1.440 177.863 176.300 0.204 0.000 0.970 193 D CA 0.690 54.776 54.000 0.144 0.000 0.851 193 D CB 0.152 41.052 40.800 0.166 0.000 0.943 193 D HN 0.234 nan 8.370 nan 0.000 0.488 194 I N -0.558 120.108 120.570 0.159 0.000 3.265 194 I HA 0.023 4.192 4.170 -0.002 0.000 0.282 194 I C 1.569 177.805 176.117 0.199 0.000 1.207 194 I CA 0.323 61.642 61.300 0.032 0.000 1.449 194 I CB 0.147 38.157 38.000 0.017 0.000 1.121 194 I HN -0.088 nan 8.210 nan 0.000 0.442 195 E N 0.236 120.539 120.200 0.173 0.000 2.152 195 E HA -0.224 4.125 4.350 -0.002 0.000 0.192 195 E C 1.810 178.482 176.600 0.121 0.000 0.983 195 E CA 0.788 57.227 56.400 0.064 0.000 0.818 195 E CB 0.089 29.697 29.700 -0.153 0.000 0.758 195 E HN 0.531 nan 8.360 nan 0.000 0.467 196 Q N -0.649 119.211 119.800 0.099 0.000 2.435 196 Q HA -0.112 4.227 4.340 -0.002 0.000 0.207 196 Q C 1.798 177.838 176.000 0.066 0.000 0.956 196 Q CA 0.565 56.415 55.803 0.077 0.000 0.917 196 Q CB 0.231 29.003 28.738 0.056 0.000 0.997 196 Q HN 0.293 nan 8.270 nan 0.000 0.497 197 H N -0.852 118.197 119.070 -0.035 0.000 2.297 197 H HA 0.043 4.597 4.556 -0.002 0.000 0.317 197 H C -0.243 174.956 175.328 -0.216 0.000 1.062 197 H CA 0.622 56.555 56.048 -0.192 0.000 1.431 197 H CB 0.086 29.627 29.762 -0.369 0.000 1.452 197 H HN 0.033 nan 8.280 nan 0.000 0.565 198 F N 3.216 123.380 119.950 0.356 0.000 2.652 198 F HA 0.216 4.742 4.527 -0.002 0.000 0.352 198 F C 1.614 177.555 175.800 0.234 0.000 1.259 198 F CA -0.200 57.925 58.000 0.209 0.000 1.249 198 F CB 0.260 39.258 39.000 -0.002 0.000 1.628 198 F HN 0.114 nan 8.300 nan 0.000 0.654 199 K N 0.288 120.860 120.400 0.286 0.000 2.103 199 K HA -0.037 4.282 4.320 -0.002 0.000 0.204 199 K C 0.043 176.776 176.600 0.221 0.000 1.052 199 K CA 1.218 57.670 56.287 0.275 0.000 0.945 199 K CB -0.059 32.525 32.500 0.140 0.000 0.722 199 K HN 0.501 nan 8.250 nan 0.000 0.443 200 D N -2.003 118.476 120.400 0.132 0.000 2.732 200 D HA 0.121 4.759 4.640 -0.002 0.000 0.292 200 D C 0.498 176.815 176.300 0.028 0.000 1.135 200 D CA -0.918 53.115 54.000 0.054 0.000 1.071 200 D CB 0.724 41.542 40.800 0.030 0.000 1.457 200 D HN -0.202 nan 8.370 nan 0.000 0.547 201 R N -0.057 120.431 120.500 -0.019 0.000 2.083 201 R HA -0.169 4.169 4.340 -0.002 0.000 0.237 201 R C 1.424 177.649 176.300 -0.125 0.000 1.137 201 R CA 1.731 57.791 56.100 -0.067 0.000 0.951 201 R CB -0.209 29.968 30.300 -0.205 0.000 0.851 201 R HN 0.584 nan 8.270 nan 0.000 0.434 202 E N 0.243 120.383 120.200 -0.101 0.000 2.065 202 E HA -0.251 4.098 4.350 -0.002 0.000 0.201 202 E C 1.992 178.591 176.600 -0.002 0.000 1.016 202 E CA 1.817 58.171 56.400 -0.077 0.000 0.818 202 E CB -0.150 29.523 29.700 -0.046 0.000 0.749 202 E HN 0.393 nan 8.360 nan 0.000 0.453 203 I N 0.878 121.489 120.570 0.067 0.000 2.286 203 I HA -0.202 3.967 4.170 -0.002 0.000 0.245 203 I C 2.541 178.840 176.117 0.302 0.000 1.104 203 I CA 0.912 62.318 61.300 0.177 0.000 1.397 203 I CB -1.095 37.021 38.000 0.194 0.000 1.072 203 I HN 0.208 nan 8.210 nan 0.000 0.417 204 L N 0.553 121.903 121.223 0.211 0.000 1.970 204 L HA -0.280 4.058 4.340 -0.002 0.000 0.212 204 L C 2.709 179.637 176.870 0.098 0.000 1.071 204 L CA 1.741 56.585 54.840 0.006 0.000 0.751 204 L CB -0.422 41.569 42.059 -0.113 0.000 0.889 204 L HN 0.324 nan 8.230 nan 0.000 0.432 205 Q N -0.569 119.343 119.800 0.186 0.000 2.308 205 Q HA -0.226 4.113 4.340 -0.002 0.000 0.209 205 Q C 2.050 178.101 176.000 0.085 0.000 0.985 205 Q CA 1.827 57.713 55.803 0.139 0.000 0.881 205 Q CB 0.018 28.580 28.738 -0.294 0.000 0.917 205 Q HN 0.669 nan 8.270 nan 0.000 0.443 206 S N -0.608 115.148 115.700 0.093 0.000 2.470 206 S HA -0.014 4.455 4.470 -0.002 0.000 0.225 206 S C 1.163 175.855 174.600 0.154 0.000 1.006 206 S CA 0.602 58.866 58.200 0.105 0.000 0.934 206 S CB -0.119 63.145 63.200 0.107 0.000 0.778 206 S HN 0.575 nan 8.310 nan 0.000 0.517 207 L N 0.545 121.885 121.223 0.195 0.000 4.496 207 L HA -0.212 4.127 4.340 -0.002 0.000 0.419 207 L C 0.283 177.349 176.870 0.327 0.000 1.139 207 L CA 0.505 55.475 54.840 0.217 0.000 0.975 207 L CB -2.590 39.561 42.059 0.154 0.000 2.099 207 L HN 0.624 nan 8.230 nan 0.000 0.818 208 N N 0.741 119.670 118.700 0.381 0.000 2.468 208 N HA 0.285 5.024 4.740 -0.002 0.000 0.265 208 N C 1.327 177.113 175.510 0.461 0.000 1.199 208 N CA 0.892 54.148 53.050 0.343 0.000 0.928 208 N CB 0.645 39.289 38.487 0.261 0.000 1.059 208 N HN 0.371 nan 8.380 nan 0.000 0.467 209 G N 3.397 112.390 108.800 0.321 0.000 2.168 209 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.263 209 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.263 209 G C 0.726 175.850 174.900 0.372 0.000 0.977 209 G CA 0.619 45.865 45.100 0.244 0.000 0.659 209 G HN 0.634 nan 8.290 nan 0.000 0.533 210 M N 0.827 120.727 119.600 0.500 0.000 2.175 210 M HA 0.093 4.572 4.480 -0.002 0.000 0.264 210 M C 1.910 178.392 176.300 0.304 0.000 1.063 210 M CA 2.524 58.123 55.300 0.497 0.000 1.119 210 M CB -0.430 32.333 32.600 0.273 0.000 1.377 210 M HN 0.180 nan 8.290 nan 0.000 0.415 211 D N 0.294 120.818 120.400 0.206 0.000 2.106 211 D HA -0.244 4.395 4.640 -0.002 0.000 0.191 211 D C 1.892 178.240 176.300 0.079 0.000 0.997 211 D CA 1.676 55.745 54.000 0.114 0.000 0.834 211 D CB -0.511 40.368 40.800 0.131 0.000 0.956 211 D HN 0.481 nan 8.370 nan 0.000 0.448 212 K N -0.267 120.155 120.400 0.035 0.000 2.044 212 K HA -0.201 4.118 4.320 -0.002 0.000 0.210 212 K C 2.159 178.667 176.600 -0.153 0.000 1.049 212 K CA 1.264 57.481 56.287 -0.117 0.000 0.927 212 K CB -0.273 32.053 32.500 -0.290 0.000 0.713 212 K HN 0.231 nan 8.250 nan 0.000 0.443 213 Y N 0.410 120.778 120.300 0.113 0.000 2.439 213 Y HA -0.056 4.492 4.550 -0.002 0.000 0.292 213 Y C 2.046 178.006 175.900 0.100 0.000 1.130 213 Y CA 0.648 58.836 58.100 0.147 0.000 1.254 213 Y CB 0.059 38.686 38.460 0.278 0.000 1.000 213 Y HN 0.056 nan 8.280 nan 0.000 0.554 214 I N -0.687 119.982 120.570 0.164 0.000 2.233 214 I HA -0.273 3.896 4.170 -0.002 0.000 0.243 214 I C 2.537 178.737 176.117 0.138 0.000 1.093 214 I CA 1.074 62.387 61.300 0.021 0.000 1.380 214 I CB -0.441 37.574 38.000 0.026 0.000 1.067 214 I HN 0.187 nan 8.210 nan 0.000 0.413 215 A N 0.357 123.244 122.820 0.113 0.000 1.972 215 A HA -0.247 4.072 4.320 -0.002 0.000 0.219 215 A C 2.295 179.937 177.584 0.096 0.000 1.169 215 A CA 1.633 53.735 52.037 0.109 0.000 0.635 215 A CB -0.439 18.595 19.000 0.056 0.000 0.810 215 A HN 0.294 nan 8.150 nan 0.000 0.446 216 K N -0.896 119.555 120.400 0.086 0.000 2.097 216 K HA -0.070 4.248 4.320 -0.002 0.000 0.205 216 K C 2.043 178.703 176.600 0.101 0.000 1.050 216 K CA 1.062 57.396 56.287 0.079 0.000 0.938 216 K CB -0.352 32.201 32.500 0.088 0.000 0.718 216 K HN 0.449 nan 8.250 nan 0.000 0.442 217 G N 0.853 109.773 108.800 0.199 0.000 2.394 217 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.215 217 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.215 217 G C 1.439 176.323 174.900 -0.027 0.000 1.165 217 G CA 0.483 45.710 45.100 0.211 0.000 0.784 217 G HN 0.173 nan 8.290 nan 0.000 0.535 218 I N 0.578 121.277 120.570 0.216 0.000 2.286 218 I HA -0.142 4.026 4.170 -0.002 0.000 0.248 218 I C 2.734 178.854 176.117 0.005 0.000 1.115 218 I CA 1.118 62.498 61.300 0.132 0.000 1.392 218 I CB -0.136 37.993 38.000 0.215 0.000 1.065 218 I HN 0.276 nan 8.210 nan 0.000 0.418 219 E N 0.114 120.313 120.200 -0.001 0.000 2.072 219 E HA -0.146 4.202 4.350 -0.002 0.000 0.190 219 E C 2.124 178.685 176.600 -0.065 0.000 0.982 219 E CA 1.609 57.992 56.400 -0.030 0.000 0.803 219 E CB -0.133 29.559 29.700 -0.012 0.000 0.755 219 E HN 0.419 nan 8.360 nan 0.000 0.453 220 T N 1.383 115.875 114.554 -0.103 0.000 2.759 220 T HA -0.189 4.160 4.350 -0.002 0.000 0.269 220 T C 1.832 176.444 174.700 -0.147 0.000 1.042 220 T CA 1.500 63.526 62.100 -0.123 0.000 1.140 220 T CB -0.051 68.714 68.868 -0.172 0.000 0.864 220 T HN 0.090 nan 8.240 nan 0.000 0.455 221 K N 0.652 120.916 120.400 -0.227 0.000 2.021 221 K HA 0.138 4.457 4.320 -0.002 0.000 0.205 221 K C 2.303 178.877 176.600 -0.044 0.000 1.047 221 K CA 0.560 56.778 56.287 -0.116 0.000 0.943 221 K CB -0.390 32.050 32.500 -0.100 0.000 0.725 221 K HN 0.194 nan 8.250 nan 0.000 0.439 222 L N 1.422 122.613 121.223 -0.053 0.000 2.034 222 L HA -0.334 4.005 4.340 -0.002 0.000 0.217 222 L C 1.549 178.367 176.870 -0.086 0.000 1.077 222 L CA 2.047 56.846 54.840 -0.068 0.000 0.769 222 L CB -0.403 41.601 42.059 -0.092 0.000 0.890 222 L HN 0.360 nan 8.230 nan 0.000 0.435 223 D N -0.259 120.099 120.400 -0.071 0.000 2.117 223 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 223 D C 2.206 178.486 176.300 -0.034 0.000 0.987 223 D CA 1.514 55.477 54.000 -0.063 0.000 0.829 223 D CB -0.121 40.654 40.800 -0.041 0.000 0.961 223 D HN 0.450 nan 8.370 nan 0.000 0.460 224 I N 0.740 121.307 120.570 -0.005 0.000 2.252 224 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 224 I C 2.474 178.613 176.117 0.037 0.000 1.102 224 I CA 0.767 62.083 61.300 0.026 0.000 1.385 224 I CB -0.278 37.755 38.000 0.056 0.000 1.064 224 I HN -0.032 nan 8.210 nan 0.000 0.414 225 V N -2.059 117.886 119.914 0.051 0.000 2.667 225 V HA -0.081 4.038 4.120 -0.002 0.000 0.252 225 V C 2.176 178.358 176.094 0.146 0.000 1.065 225 V CA 1.040 63.411 62.300 0.119 0.000 1.083 225 V CB -0.601 31.323 31.823 0.168 0.000 0.692 225 V HN 0.204 nan 8.190 nan 0.000 0.468 226 V N 0.838 120.737 119.914 -0.025 0.000 2.488 226 V HA 0.013 4.131 4.120 -0.002 0.000 0.246 226 V C 2.993 179.074 176.094 -0.021 0.000 1.046 226 V CA 1.862 64.031 62.300 -0.217 0.000 1.053 226 V CB -0.610 30.962 31.823 -0.417 0.000 0.679 226 V HN 0.631 nan 8.190 nan 0.000 0.458 227 A N -0.290 122.525 122.820 -0.008 0.000 1.898 227 A HA -0.098 4.220 4.320 -0.002 0.000 0.214 227 A C 1.398 178.999 177.584 0.030 0.000 1.183 227 A CA 1.668 53.711 52.037 0.009 0.000 0.622 227 A CB -0.121 18.878 19.000 -0.003 0.000 0.824 227 A HN 0.533 nan 8.150 nan 0.000 0.444 228 D N -1.347 119.074 120.400 0.035 0.000 2.656 228 D HA 0.203 4.842 4.640 -0.002 0.000 0.303 228 D C 0.703 177.015 176.300 0.020 0.000 1.199 228 D CA -0.253 53.750 54.000 0.005 0.000 0.797 228 D CB 0.167 40.946 40.800 -0.035 0.000 1.170 228 D HN 0.373 nan 8.370 nan 0.000 0.509 229 E N 1.005 121.240 120.200 0.059 0.000 2.033 229 E HA -0.210 4.139 4.350 -0.002 0.000 0.199 229 E C 0.723 177.232 176.600 -0.151 0.000 1.011 229 E CA 0.965 57.393 56.400 0.047 0.000 0.815 229 E CB 0.313 30.017 29.700 0.006 0.000 0.755 229 E HN 0.059 nan 8.360 nan 0.000 0.451 230 K N 1.304 121.484 120.400 -0.366 0.000 2.630 230 K HA -0.034 4.284 4.320 -0.002 0.000 0.204 230 K C -0.332 176.024 176.600 -0.407 0.000 1.024 230 K CA 0.249 56.064 56.287 -0.788 0.000 1.157 230 K CB -0.462 31.649 32.500 -0.649 0.000 0.899 230 K HN 0.362 nan 8.250 nan 0.000 0.501 231 E N 1.581 121.697 120.200 -0.140 0.000 2.332 231 E HA -0.247 4.101 4.350 -0.002 0.000 0.162 231 E C -0.258 176.299 176.600 -0.072 0.000 1.637 231 E CA 0.200 56.579 56.400 -0.035 0.000 0.654 231 E CB -0.213 29.545 29.700 0.098 0.000 1.072 231 E HN 0.183 nan 8.360 nan 0.000 0.336 232 Q N -0.213 119.530 119.800 -0.095 0.000 2.214 232 Q HA 0.216 4.555 4.340 -0.002 0.000 0.229 232 Q C 0.779 176.720 176.000 -0.098 0.000 0.835 232 Q CA 0.920 56.671 55.803 -0.087 0.000 0.953 232 Q CB 1.728 30.414 28.738 -0.086 0.000 1.131 232 Q HN 0.536 nan 8.270 nan 0.000 0.501 233 G N -0.123 108.599 108.800 -0.129 0.000 3.341 233 G HA2 0.145 4.104 3.960 -0.002 0.000 0.186 233 G HA3 0.145 4.104 3.960 -0.002 0.000 0.186 233 G C 0.762 175.454 174.900 -0.347 0.000 1.430 233 G CA 0.331 45.319 45.100 -0.186 0.000 0.961 233 G HN 0.044 nan 8.290 nan 0.000 0.767 234 V N -0.180 119.526 119.914 -0.347 0.000 2.720 234 V HA 0.023 4.142 4.120 -0.002 0.000 0.256 234 V C 2.379 178.251 176.094 -0.370 0.000 1.082 234 V CA 2.386 64.359 62.300 -0.546 0.000 1.101 234 V CB -0.716 31.023 31.823 -0.140 0.000 0.693 234 V HN 0.466 nan 8.190 nan 0.000 0.479 235 R N 0.741 121.135 120.500 -0.176 0.000 2.193 235 R HA -0.122 4.217 4.340 -0.002 0.000 0.229 235 R C 2.276 178.534 176.300 -0.070 0.000 1.110 235 R CA 1.470 57.536 56.100 -0.056 0.000 0.988 235 R CB -0.270 30.034 30.300 0.005 0.000 0.871 235 R HN 0.580 nan 8.270 nan 0.000 0.458 236 K N -0.445 119.846 120.400 -0.182 0.000 2.209 236 K HA -0.137 4.182 4.320 -0.002 0.000 0.204 236 K C 1.565 178.161 176.600 -0.006 0.000 1.048 236 K CA 1.108 57.324 56.287 -0.119 0.000 0.940 236 K CB -0.109 32.291 32.500 -0.167 0.000 0.729 236 K HN 0.147 nan 8.250 nan 0.000 0.451 237 F N 1.239 121.185 119.950 -0.007 0.000 2.269 237 F HA -0.110 4.416 4.527 -0.002 0.000 0.301 237 F C 1.878 177.654 175.800 -0.040 0.000 1.082 237 F CA 0.715 58.705 58.000 -0.017 0.000 1.360 237 F CB -0.748 38.253 39.000 0.002 0.000 1.041 237 F HN -0.039 nan 8.300 nan 0.000 0.512 238 L N -0.492 120.811 121.223 0.133 0.000 2.265 238 L HA -0.211 4.127 4.340 -0.002 0.000 0.215 238 L C 1.807 178.564 176.870 -0.188 0.000 1.117 238 L CA 1.045 55.900 54.840 0.025 0.000 0.782 238 L CB -0.687 41.394 42.059 0.036 0.000 0.914 238 L HN 0.233 nan 8.230 nan 0.000 0.441 239 N N 0.592 119.183 118.700 -0.182 0.000 2.501 239 N HA -0.023 4.716 4.740 -0.002 0.000 0.195 239 N C 0.485 175.909 175.510 -0.144 0.000 1.213 239 N CA -0.343 52.490 53.050 -0.362 0.000 0.864 239 N CB 0.198 38.603 38.487 -0.137 0.000 0.999 239 N HN 0.064 nan 8.380 nan 0.000 0.454 240 L N 0.988 122.182 121.223 -0.049 0.000 2.640 240 L HA -0.043 4.296 4.340 -0.002 0.000 0.280 240 L C 1.266 178.214 176.870 0.129 0.000 1.229 240 L CA 1.036 55.879 54.840 0.005 0.000 0.919 240 L CB -0.151 41.870 42.059 -0.062 0.000 1.168 240 L HN 0.305 nan 8.230 nan 0.000 0.496 241 G N 3.101 111.918 108.800 0.027 0.000 2.168 241 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.257 241 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.257 241 G C 0.655 175.543 174.900 -0.020 0.000 0.997 241 G CA 0.907 46.004 45.100 -0.006 0.000 0.708 241 G HN 0.898 nan 8.290 nan 0.000 0.520 242 H N -1.019 117.963 119.070 -0.145 0.000 2.648 242 H HA 0.221 4.775 4.556 -0.002 0.000 0.265 242 H C 2.602 177.806 175.328 -0.207 0.000 0.961 242 H CA 1.266 57.136 56.048 -0.297 0.000 1.185 242 H CB 0.225 29.722 29.762 -0.441 0.000 1.449 242 H HN 0.349 nan 8.280 nan 0.000 0.523 243 T N -0.059 114.538 114.554 0.071 0.000 2.777 243 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 243 T C 1.700 176.468 174.700 0.113 0.000 1.040 243 T CA 1.263 63.427 62.100 0.107 0.000 1.141 243 T CB -0.266 68.693 68.868 0.151 0.000 0.868 243 T HN 0.299 nan 8.240 nan 0.000 0.444 244 F N 1.133 121.027 119.950 -0.092 0.000 2.317 244 F HA 0.245 4.771 4.527 -0.001 0.000 0.293 244 F C 2.404 178.101 175.800 -0.171 0.000 1.085 244 F CA 0.508 58.371 58.000 -0.228 0.000 1.390 244 F CB -0.335 38.367 39.000 -0.498 0.000 1.077 244 F HN 0.179 nan 8.300 nan 0.000 0.517 245 G N -0.417 108.328 108.800 -0.091 0.000 2.491 245 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.218 245 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.218 245 G C 1.338 176.171 174.900 -0.112 0.000 1.180 245 G CA 1.399 46.374 45.100 -0.207 0.000 0.774 245 G HN 0.514 nan 8.290 nan 0.000 0.562 246 H N 0.313 119.331 119.070 -0.086 0.000 2.456 246 H HA 0.071 4.626 4.556 -0.002 0.000 0.296 246 H C 2.878 178.145 175.328 -0.101 0.000 1.079 246 H CA 0.397 56.422 56.048 -0.040 0.000 1.322 246 H CB 0.194 29.960 29.762 0.007 0.000 1.388 246 H HN 0.463 nan 8.280 nan 0.000 0.538 247 A N 0.366 123.159 122.820 -0.045 0.000 1.872 247 A HA -0.084 4.235 4.320 -0.002 0.000 0.214 247 A C 2.553 180.021 177.584 -0.194 0.000 1.187 247 A CA 1.041 53.005 52.037 -0.122 0.000 0.614 247 A CB -0.576 18.316 19.000 -0.180 0.000 0.826 247 A HN 0.183 nan 8.150 nan 0.000 0.442 248 V N 0.292 119.990 119.914 -0.360 0.000 2.358 248 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 248 V C 2.519 178.542 176.094 -0.118 0.000 1.047 248 V CA 2.269 64.371 62.300 -0.331 0.000 1.035 248 V CB -0.704 30.822 31.823 -0.495 0.000 0.658 248 V HN 0.786 nan 8.190 nan 0.000 0.452 249 E N -0.426 119.730 120.200 -0.073 0.000 2.017 249 E HA -0.291 4.057 4.350 -0.002 0.000 0.193 249 E C 2.273 178.857 176.600 -0.026 0.000 0.997 249 E CA 1.863 58.263 56.400 0.000 0.000 0.804 249 E CB -0.340 29.425 29.700 0.109 0.000 0.757 249 E HN 0.614 nan 8.360 nan 0.000 0.448 250 Y N -0.307 119.880 120.300 -0.188 0.000 2.165 250 Y HA -0.277 4.271 4.550 -0.002 0.000 0.286 250 Y C 2.153 177.888 175.900 -0.275 0.000 1.155 250 Y CA 2.098 60.023 58.100 -0.292 0.000 1.164 250 Y CB -0.446 37.721 38.460 -0.488 0.000 0.978 250 Y HN 0.272 nan 8.280 nan 0.000 0.513 251 Y N -0.628 119.442 120.300 -0.382 0.000 2.286 251 Y HA -0.099 4.450 4.550 -0.003 0.000 0.293 251 Y C 1.794 177.595 175.900 -0.165 0.000 1.124 251 Y CA 2.013 59.962 58.100 -0.252 0.000 1.178 251 Y CB -0.603 37.853 38.460 -0.006 0.000 1.010 251 Y HN 0.178 nan 8.280 nan 0.000 0.536 252 H N 0.290 119.170 119.070 -0.317 0.000 2.551 252 H HA 0.200 4.755 4.556 -0.001 0.000 0.271 252 H C 0.535 175.715 175.328 -0.248 0.000 0.984 252 H CA 0.135 55.985 56.048 -0.331 0.000 1.164 252 H CB 0.148 29.795 29.762 -0.192 0.000 1.437 252 H HN -0.067 nan 8.280 nan 0.000 0.550 253 K N 0.194 120.499 120.400 -0.158 0.000 2.960 253 K HA -0.195 4.124 4.320 -0.002 0.000 0.259 253 K C 0.256 176.804 176.600 -0.087 0.000 1.025 253 K CA 0.804 57.000 56.287 -0.152 0.000 0.756 253 K CB -2.460 29.925 32.500 -0.191 0.000 1.221 253 K HN 0.626 nan 8.250 nan 0.000 0.483 254 I N -2.492 118.050 120.570 -0.046 0.000 2.970 254 I HA 0.385 4.554 4.170 -0.002 0.000 0.310 254 I C -1.880 174.202 176.117 -0.059 0.000 1.010 254 I CA -2.425 58.843 61.300 -0.054 0.000 1.228 254 I CB 0.362 38.353 38.000 -0.014 0.000 1.433 254 I HN -0.257 nan 8.210 nan 0.000 0.573 255 P HA -0.015 nan 4.420 nan 0.000 0.267 255 P C -0.012 177.337 177.300 0.082 0.000 1.200 255 P CA 0.362 63.407 63.100 -0.091 0.000 0.772 255 P CB 0.322 31.794 31.700 -0.379 0.000 0.855 256 H N 2.720 121.811 119.070 0.034 0.000 2.289 256 H HA -0.155 4.400 4.556 -0.002 0.000 0.296 256 H C 2.085 177.453 175.328 0.066 0.000 1.091 256 H CA 2.696 58.774 56.048 0.051 0.000 1.274 256 H CB -0.809 28.988 29.762 0.059 0.000 1.364 256 H HN 0.536 nan 8.280 nan 0.000 0.490 257 G N -1.420 107.401 108.800 0.035 0.000 2.432 257 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.219 257 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.219 257 G C 1.265 176.169 174.900 0.006 0.000 1.135 257 G CA 1.056 46.136 45.100 -0.033 0.000 0.767 257 G HN 0.483 nan 8.290 nan 0.000 0.550 258 H N 0.833 119.893 119.070 -0.017 0.000 2.357 258 H HA 0.157 4.712 4.556 -0.002 0.000 0.301 258 H C 2.841 178.111 175.328 -0.097 0.000 1.082 258 H CA 1.219 57.276 56.048 0.015 0.000 1.342 258 H CB -0.427 29.383 29.762 0.080 0.000 1.389 258 H HN 0.366 nan 8.280 nan 0.000 0.511 259 A N 0.373 123.200 122.820 0.011 0.000 1.902 259 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 259 A C 2.639 180.101 177.584 -0.203 0.000 1.181 259 A CA 1.747 53.725 52.037 -0.098 0.000 0.623 259 A CB -0.932 18.013 19.000 -0.090 0.000 0.818 259 A HN 0.249 nan 8.150 nan 0.000 0.443 260 V N -0.006 119.699 119.914 -0.349 0.000 2.332 260 V HA -0.323 3.796 4.120 -0.002 0.000 0.248 260 V C 2.707 178.648 176.094 -0.254 0.000 1.055 260 V CA 2.108 64.143 62.300 -0.441 0.000 1.038 260 V CB -0.677 30.813 31.823 -0.554 0.000 0.651 260 V HN 0.511 nan 8.190 nan 0.000 0.450 261 M N -0.669 118.787 119.600 -0.240 0.000 2.080 261 M HA -0.137 4.341 4.480 -0.002 0.000 0.260 261 M C 2.269 178.489 176.300 -0.135 0.000 1.068 261 M CA 1.657 56.808 55.300 -0.247 0.000 1.109 261 M CB -1.190 31.093 32.600 -0.529 0.000 1.342 261 M HN 0.275 nan 8.290 nan 0.000 0.405 262 V N 0.160 120.027 119.914 -0.080 0.000 2.343 262 V HA -0.203 3.916 4.120 -0.002 0.000 0.247 262 V C 2.593 178.752 176.094 0.109 0.000 1.051 262 V CA 2.094 64.417 62.300 0.039 0.000 1.036 262 V CB -1.588 30.281 31.823 0.076 0.000 0.654 262 V HN 0.587 nan 8.190 nan 0.000 0.451 263 G N -0.584 108.267 108.800 0.086 0.000 2.422 263 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.218 263 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.218 263 G C 1.568 176.481 174.900 0.022 0.000 1.140 263 G CA 0.767 45.953 45.100 0.144 0.000 0.775 263 G HN 0.483 nan 8.290 nan 0.000 0.545 264 I N 0.788 121.304 120.570 -0.089 0.000 2.202 264 I HA -0.135 4.034 4.170 -0.002 0.000 0.242 264 I C 2.502 178.462 176.117 -0.261 0.000 1.091 264 I CA 0.598 61.756 61.300 -0.237 0.000 1.368 264 I CB -0.122 37.774 38.000 -0.173 0.000 1.058 264 I HN 0.069 nan 8.210 nan 0.000 0.410 265 I N 0.097 120.638 120.570 -0.048 0.000 2.226 265 I HA -0.319 3.849 4.170 -0.002 0.000 0.245 265 I C 2.562 178.657 176.117 -0.036 0.000 1.100 265 I CA 1.791 63.117 61.300 0.043 0.000 1.374 265 I CB -1.484 36.537 38.000 0.036 0.000 1.057 265 I HN 0.263 nan 8.210 nan 0.000 0.413 266 Y N 2.150 122.322 120.300 -0.212 0.000 2.128 266 Y HA -0.299 4.250 4.550 -0.002 0.000 0.284 266 Y C 2.891 178.633 175.900 -0.263 0.000 1.154 266 Y CA 2.252 60.151 58.100 -0.334 0.000 1.149 266 Y CB -0.450 37.670 38.460 -0.566 0.000 0.976 266 Y HN 0.202 nan 8.280 nan 0.000 0.505 267 Q N 0.039 119.745 119.800 -0.157 0.000 2.112 267 Q HA -0.254 4.085 4.340 -0.002 0.000 0.206 267 Q C 2.195 177.994 176.000 -0.334 0.000 0.987 267 Q CA 2.250 57.890 55.803 -0.273 0.000 0.858 267 Q CB -0.807 27.733 28.738 -0.329 0.000 0.905 267 Q HN 0.658 nan 8.270 nan 0.000 0.420 268 F N 0.350 120.097 119.950 -0.339 0.000 2.146 268 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 268 F C 2.436 178.111 175.800 -0.208 0.000 1.096 268 F CA 0.707 58.460 58.000 -0.412 0.000 1.275 268 F CB -0.085 38.604 39.000 -0.518 0.000 1.008 268 F HN 0.029 nan 8.300 nan 0.000 0.480 269 I N -0.639 119.892 120.570 -0.064 0.000 2.226 269 I HA -0.278 3.890 4.170 -0.002 0.000 0.245 269 I C 2.233 178.230 176.117 -0.200 0.000 1.100 269 I CA 0.871 62.090 61.300 -0.135 0.000 1.374 269 I CB -0.557 37.288 38.000 -0.258 0.000 1.057 269 I HN -0.042 nan 8.210 nan 0.000 0.413 270 V N 1.085 120.786 119.914 -0.354 0.000 2.295 270 V HA -0.294 3.824 4.120 -0.002 0.000 0.246 270 V C 2.767 178.720 176.094 -0.235 0.000 1.049 270 V CA 2.007 64.094 62.300 -0.355 0.000 1.024 270 V CB -0.954 30.608 31.823 -0.434 0.000 0.648 270 V HN 0.501 nan 8.190 nan 0.000 0.447 271 A N 0.378 123.131 122.820 -0.112 0.000 1.948 271 A HA -0.269 4.050 4.320 -0.002 0.000 0.220 271 A C 2.038 179.658 177.584 0.059 0.000 1.177 271 A CA 2.236 54.289 52.037 0.027 0.000 0.636 271 A CB -0.695 18.515 19.000 0.350 0.000 0.815 271 A HN 0.609 nan 8.150 nan 0.000 0.449 272 N N 0.271 119.037 118.700 0.109 0.000 2.142 272 N HA -0.063 4.676 4.740 -0.002 0.000 0.186 272 N C 1.858 177.355 175.510 -0.020 0.000 1.023 272 N CA 1.563 54.656 53.050 0.071 0.000 0.852 272 N CB -0.588 37.954 38.487 0.091 0.000 0.998 272 N HN 0.475 nan 8.380 nan 0.000 0.424 273 A N 0.735 123.505 122.820 -0.083 0.000 1.930 273 A HA 0.014 4.333 4.320 -0.002 0.000 0.217 273 A C 2.302 179.793 177.584 -0.155 0.000 1.175 273 A CA 0.853 52.827 52.037 -0.104 0.000 0.627 273 A CB -0.483 18.445 19.000 -0.119 0.000 0.815 273 A HN 0.196 nan 8.150 nan 0.000 0.443 274 L N -2.573 118.465 121.223 -0.308 0.000 2.162 274 L HA 0.054 4.393 4.340 -0.002 0.000 0.205 274 L C 1.606 178.246 176.870 -0.384 0.000 1.086 274 L CA 0.812 55.371 54.840 -0.467 0.000 0.778 274 L CB -0.167 41.379 42.059 -0.856 0.000 0.928 274 L HN 0.403 nan 8.230 nan 0.000 0.446 275 F N -1.832 118.121 119.950 0.005 0.000 2.706 275 F HA 0.205 4.731 4.527 -0.002 0.000 0.308 275 F C 0.401 176.193 175.800 -0.014 0.000 1.095 275 F CA -0.899 57.100 58.000 -0.001 0.000 1.244 275 F CB -0.193 38.807 39.000 -0.000 0.000 1.063 275 F HN -0.054 nan 8.300 nan 0.000 0.582 276 D N 0.866 121.330 120.400 0.106 0.000 2.746 276 D HA -0.199 4.440 4.640 -0.002 0.000 0.241 276 D C 0.768 177.095 176.300 0.046 0.000 1.140 276 D CA 0.651 54.684 54.000 0.056 0.000 0.707 276 D CB -1.094 39.733 40.800 0.045 0.000 1.034 276 D HN 0.179 nan 8.370 nan 0.000 0.423 277 S N 0.772 116.491 115.700 0.032 0.000 2.561 277 S HA -0.071 4.398 4.470 -0.002 0.000 0.225 277 S C 0.775 175.220 174.600 -0.259 0.000 0.977 277 S CA 0.433 58.553 58.200 -0.133 0.000 0.926 277 S CB 0.156 63.206 63.200 -0.251 0.000 0.769 277 S HN 0.470 nan 8.310 nan 0.000 0.533 278 K N 1.577 121.910 120.400 -0.111 0.000 3.077 278 K HA -0.167 4.152 4.320 -0.002 0.000 0.264 278 K C -0.811 175.743 176.600 -0.076 0.000 1.008 278 K CA 0.527 56.775 56.287 -0.065 0.000 0.740 278 K CB -2.520 29.949 32.500 -0.052 0.000 1.273 278 K HN 0.537 nan 8.250 nan 0.000 0.477 279 H N 1.179 120.269 119.070 0.034 0.000 2.848 279 H HA 0.054 4.609 4.556 -0.002 0.000 0.317 279 H C 0.420 175.762 175.328 0.023 0.000 1.046 279 H CA -0.157 55.885 56.048 -0.011 0.000 1.470 279 H CB 0.762 30.471 29.762 -0.088 0.000 1.483 279 H HN 0.068 nan 8.280 nan 0.000 0.548 280 D N 4.863 125.349 120.400 0.142 0.000 2.455 280 D HA -0.044 4.595 4.640 -0.002 0.000 0.234 280 D C 1.278 177.689 176.300 0.185 0.000 1.224 280 D CA -0.272 53.794 54.000 0.110 0.000 0.999 280 D CB -0.137 40.672 40.800 0.016 0.000 1.072 280 D HN 0.354 nan 8.370 nan 0.000 0.514 281 I N 1.633 122.336 120.570 0.222 0.000 2.208 281 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 281 I C 2.177 178.447 176.117 0.255 0.000 1.097 281 I CA 0.774 62.212 61.300 0.230 0.000 1.363 281 I CB -1.164 36.915 38.000 0.132 0.000 1.051 281 I HN 0.259 nan 8.210 nan 0.000 0.413 282 S N -0.326 115.541 115.700 0.279 0.000 2.400 282 S HA -0.246 4.222 4.470 -0.002 0.000 0.232 282 S C 1.974 176.666 174.600 0.152 0.000 1.025 282 S CA 1.526 59.873 58.200 0.245 0.000 0.993 282 S CB -0.545 62.773 63.200 0.198 0.000 0.808 282 S HN 0.615 nan 8.310 nan 0.000 0.478 283 H N 0.170 119.245 119.070 0.008 0.000 2.326 283 H HA -0.084 4.471 4.556 -0.002 0.000 0.301 283 H C 1.722 176.987 175.328 -0.105 0.000 1.081 283 H CA 1.825 57.800 56.048 -0.122 0.000 1.334 283 H CB -0.437 29.121 29.762 -0.340 0.000 1.385 283 H HN 0.418 nan 8.280 nan 0.000 0.504 284 Y N 0.022 120.272 120.300 -0.083 0.000 2.200 284 Y HA -0.084 4.465 4.550 -0.002 0.000 0.290 284 Y C 2.686 178.595 175.900 0.015 0.000 1.137 284 Y CA 1.287 59.360 58.100 -0.046 0.000 1.163 284 Y CB -0.312 38.206 38.460 0.097 0.000 0.988 284 Y HN 0.249 nan 8.280 nan 0.000 0.518 285 I N 0.280 120.964 120.570 0.190 0.000 2.394 285 I HA -0.303 3.866 4.170 -0.002 0.000 0.251 285 I C 2.588 178.760 176.117 0.091 0.000 1.136 285 I CA 1.518 62.914 61.300 0.160 0.000 1.425 285 I CB -0.410 37.726 38.000 0.227 0.000 1.079 285 I HN 0.371 nan 8.210 nan 0.000 0.425 286 Q N 0.857 120.695 119.800 0.064 0.000 2.079 286 Q HA -0.294 4.045 4.340 -0.002 0.000 0.200 286 Q C 2.347 178.387 176.000 0.067 0.000 0.974 286 Q CA 1.804 57.636 55.803 0.049 0.000 0.840 286 Q CB -0.766 27.995 28.738 0.039 0.000 0.898 286 Q HN 0.601 nan 8.270 nan 0.000 0.430 287 Y N 1.290 121.520 120.300 -0.116 0.000 2.165 287 Y HA -0.238 4.311 4.550 -0.002 0.000 0.286 287 Y C 2.023 177.929 175.900 0.011 0.000 1.155 287 Y CA 1.505 59.553 58.100 -0.085 0.000 1.164 287 Y CB 0.037 38.388 38.460 -0.182 0.000 0.978 287 Y HN 0.102 nan 8.280 nan 0.000 0.513 288 L N -0.753 120.447 121.223 -0.038 0.000 1.976 288 L HA -0.262 4.077 4.340 -0.002 0.000 0.209 288 L C 2.315 179.231 176.870 0.076 0.000 1.071 288 L CA 1.208 56.039 54.840 -0.015 0.000 0.746 288 L CB -0.776 41.248 42.059 -0.058 0.000 0.890 288 L HN 0.226 nan 8.230 nan 0.000 0.432 289 I N 0.155 120.744 120.570 0.032 0.000 2.143 289 I HA -0.393 3.776 4.170 -0.002 0.000 0.245 289 I C 2.743 178.863 176.117 0.005 0.000 1.068 289 I CA 1.718 63.026 61.300 0.013 0.000 1.326 289 I CB -0.531 37.463 38.000 -0.010 0.000 1.028 289 I HN 0.315 nan 8.210 nan 0.000 0.412 290 Q N -0.684 119.112 119.800 -0.007 0.000 2.224 290 Q HA -0.106 4.232 4.340 -0.002 0.000 0.203 290 Q C 2.240 178.215 176.000 -0.043 0.000 0.970 290 Q CA 1.019 56.814 55.803 -0.013 0.000 0.865 290 Q CB -0.177 28.573 28.738 0.021 0.000 0.922 290 Q HN 0.511 nan 8.270 nan 0.000 0.445 291 L N -0.933 120.232 121.223 -0.096 0.000 2.395 291 L HA 0.040 4.379 4.340 -0.002 0.000 0.218 291 L C 1.213 178.065 176.870 -0.030 0.000 1.130 291 L CA 0.730 55.499 54.840 -0.119 0.000 0.826 291 L CB -0.025 41.892 42.059 -0.238 0.000 0.941 291 L HN 0.482 nan 8.230 nan 0.000 0.451 292 G N -1.753 107.034 108.800 -0.021 0.000 2.163 292 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.213 292 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.213 292 G C -0.107 174.754 174.900 -0.064 0.000 0.991 292 G CA -0.682 44.439 45.100 0.035 0.000 0.653 292 G HN 0.156 nan 8.290 nan 0.000 0.518 293 Y N 1.084 121.352 120.300 -0.053 0.000 2.569 293 Y HA 0.305 4.854 4.550 -0.002 0.000 0.332 293 Y C -0.116 175.778 175.900 -0.010 0.000 1.120 293 Y CA -0.705 57.342 58.100 -0.088 0.000 1.416 293 Y CB 0.400 38.767 38.460 -0.155 0.000 1.210 293 Y HN 0.081 nan 8.280 nan 0.000 0.528 294 P HA -0.242 nan 4.420 nan 0.000 0.201 294 P C 0.441 177.815 177.300 0.123 0.000 1.046 294 P CA 1.263 64.445 63.100 0.137 0.000 0.942 294 P CB 0.124 31.924 31.700 0.167 0.000 0.733 295 L N -2.319 119.010 121.223 0.177 0.000 4.560 295 L HA -0.200 4.139 4.340 -0.002 0.000 0.415 295 L C 0.978 177.976 176.870 0.213 0.000 1.123 295 L CA 1.394 56.363 54.840 0.214 0.000 0.991 295 L CB -2.029 40.128 42.059 0.164 0.000 2.127 295 L HN 0.263 nan 8.230 nan 0.000 0.765 296 D N -0.917 119.573 120.400 0.150 0.000 2.162 296 D HA -0.182 4.457 4.640 -0.002 0.000 0.205 296 D C 1.845 178.261 176.300 0.194 0.000 0.964 296 D CA 1.256 55.343 54.000 0.146 0.000 0.847 296 D CB -0.378 40.475 40.800 0.089 0.000 0.988 296 D HN 0.545 nan 8.370 nan 0.000 0.480 297 M N 1.711 121.412 119.600 0.168 0.000 2.116 297 M HA -0.188 4.290 4.480 -0.002 0.000 0.255 297 M C 2.526 178.935 176.300 0.182 0.000 1.075 297 M CA 1.605 57.004 55.300 0.164 0.000 1.087 297 M CB -1.569 31.124 32.600 0.154 0.000 1.340 297 M HN 0.175 nan 8.290 nan 0.000 0.402 298 I N -0.114 120.565 120.570 0.183 0.000 2.479 298 I HA -0.301 3.867 4.170 -0.002 0.000 0.258 298 I C 2.141 178.357 176.117 0.165 0.000 1.165 298 I CA 2.128 63.510 61.300 0.135 0.000 1.422 298 I CB -0.540 37.516 38.000 0.094 0.000 1.087 298 I HN 0.599 nan 8.210 nan 0.000 0.441 299 T N 1.352 116.031 114.554 0.208 0.000 3.026 299 T HA -0.190 4.159 4.350 -0.002 0.000 0.271 299 T C 0.225 175.019 174.700 0.157 0.000 1.149 299 T CA 1.703 63.913 62.100 0.183 0.000 1.088 299 T CB -0.772 68.198 68.868 0.169 0.000 0.857 299 T HN 0.844 nan 8.240 nan 0.000 0.551 300 D N 0.314 120.820 120.400 0.176 0.000 2.879 300 D HA 0.270 4.908 4.640 -0.002 0.000 0.351 300 D C -0.988 175.475 176.300 0.271 0.000 1.239 300 D CA -0.533 53.580 54.000 0.190 0.000 0.771 300 D CB -0.313 40.584 40.800 0.161 0.000 1.176 300 D HN 0.113 nan 8.370 nan 0.000 0.496 301 L N 1.331 122.693 121.223 0.232 0.000 2.255 301 L HA 0.364 4.702 4.340 -0.002 0.000 0.289 301 L C -0.452 176.575 176.870 0.262 0.000 1.046 301 L CA -0.388 54.600 54.840 0.247 0.000 0.816 301 L CB 1.194 43.347 42.059 0.157 0.000 1.197 301 L HN 0.136 nan 8.230 nan 0.000 0.427 302 D N 3.118 123.695 120.400 0.296 0.000 2.468 302 D HA -0.010 4.629 4.640 -0.002 0.000 0.218 302 D C 1.077 177.490 176.300 0.188 0.000 1.155 302 D CA -0.118 54.015 54.000 0.222 0.000 0.924 302 D CB 0.194 41.099 40.800 0.175 0.000 1.029 302 D HN 0.431 nan 8.370 nan 0.000 0.515 303 F N 3.279 123.308 119.950 0.132 0.000 2.091 303 F HA -0.209 4.317 4.527 -0.002 0.000 0.299 303 F C 1.980 177.847 175.800 0.110 0.000 1.103 303 F CA 1.883 59.968 58.000 0.142 0.000 1.228 303 F CB 0.124 39.197 39.000 0.121 0.000 0.984 303 F HN 0.454 nan 8.300 nan 0.000 0.477 304 E N -0.623 119.676 120.200 0.166 0.000 2.114 304 E HA -0.263 4.085 4.350 -0.002 0.000 0.199 304 E C 1.978 178.516 176.600 -0.104 0.000 1.008 304 E CA 2.178 58.615 56.400 0.063 0.000 0.810 304 E CB -0.226 29.530 29.700 0.094 0.000 0.739 304 E HN 0.499 nan 8.360 nan 0.000 0.456 305 T N 1.253 115.720 114.554 -0.145 0.000 2.732 305 T HA -0.081 4.268 4.350 -0.002 0.000 0.261 305 T C 1.983 176.499 174.700 -0.307 0.000 1.040 305 T CA 1.092 63.016 62.100 -0.293 0.000 1.145 305 T CB -0.269 68.316 68.868 -0.471 0.000 0.866 305 T HN 0.145 nan 8.240 nan 0.000 0.427 306 L N -0.118 120.976 121.223 -0.214 0.000 2.081 306 L HA -0.152 4.187 4.340 -0.002 0.000 0.212 306 L C 2.388 179.136 176.870 -0.205 0.000 1.080 306 L CA 1.699 56.466 54.840 -0.122 0.000 0.754 306 L CB -0.710 41.242 42.059 -0.179 0.000 0.893 306 L HN 0.317 nan 8.230 nan 0.000 0.433 307 Y N 0.668 120.608 120.300 -0.600 0.000 2.241 307 Y HA -0.326 4.223 4.550 -0.002 0.000 0.286 307 Y C 2.821 178.543 175.900 -0.297 0.000 1.166 307 Y CA 1.274 59.037 58.100 -0.561 0.000 1.203 307 Y CB 0.110 38.112 38.460 -0.763 0.000 0.977 307 Y HN 0.230 nan 8.280 nan 0.000 0.529 308 Q N -0.748 118.827 119.800 -0.374 0.000 2.124 308 Q HA -0.204 4.134 4.340 -0.002 0.000 0.202 308 Q C 1.861 177.589 176.000 -0.453 0.000 0.977 308 Q CA 1.654 57.182 55.803 -0.459 0.000 0.850 308 Q CB -0.694 27.738 28.738 -0.510 0.000 0.901 308 Q HN 0.645 nan 8.270 nan 0.000 0.429 309 Y N -0.152 120.020 120.300 -0.214 0.000 2.337 309 Y HA 0.006 4.555 4.550 -0.003 0.000 0.293 309 Y C 2.263 178.062 175.900 -0.169 0.000 1.123 309 Y CA 0.721 58.722 58.100 -0.164 0.000 1.201 309 Y CB -0.310 38.091 38.460 -0.099 0.000 1.011 309 Y HN 0.060 nan 8.280 nan 0.000 0.545 310 M N -1.227 118.337 119.600 -0.059 0.000 2.296 310 M HA -0.144 4.335 4.480 -0.002 0.000 0.265 310 M C 1.440 177.647 176.300 -0.156 0.000 1.064 310 M CA 1.146 56.405 55.300 -0.068 0.000 1.109 310 M CB -0.310 32.270 32.600 -0.034 0.000 1.396 310 M HN 0.175 nan 8.290 nan 0.000 0.430 311 L N -0.476 120.564 121.223 -0.306 0.000 2.622 311 L HA -0.003 4.336 4.340 -0.002 0.000 0.233 311 L C 1.618 178.390 176.870 -0.163 0.000 1.156 311 L CA 1.188 55.845 54.840 -0.305 0.000 0.866 311 L CB -0.188 41.613 42.059 -0.430 0.000 0.980 311 L HN 0.088 nan 8.230 nan 0.000 0.448 312 S N -2.293 113.339 115.700 -0.114 0.000 2.603 312 S HA 0.082 4.551 4.470 -0.002 0.000 0.232 312 S C 0.422 174.995 174.600 -0.046 0.000 1.016 312 S CA -0.508 57.646 58.200 -0.078 0.000 0.976 312 S CB 0.028 63.181 63.200 -0.077 0.000 0.921 312 S HN 0.381 nan 8.310 nan 0.000 0.516 313 D N 2.597 122.985 120.400 -0.020 0.000 2.531 313 D HA -0.042 4.597 4.640 -0.002 0.000 0.239 313 D C 0.345 176.653 176.300 0.014 0.000 1.144 313 D CA 0.547 54.561 54.000 0.024 0.000 0.869 313 D CB 0.612 41.441 40.800 0.049 0.000 1.160 313 D HN 0.214 nan 8.370 nan 0.000 0.484 314 K N 3.092 123.503 120.400 0.018 0.000 2.633 314 K HA -0.135 4.184 4.320 -0.002 0.000 0.193 314 K C 1.362 177.976 176.600 0.025 0.000 1.033 314 K CA 0.510 56.803 56.287 0.009 0.000 0.980 314 K CB 0.287 32.786 32.500 -0.001 0.000 0.800 314 K HN 0.284 nan 8.250 nan 0.000 0.493 315 K N 0.299 120.719 120.400 0.034 0.000 2.348 315 K HA 0.045 4.363 4.320 -0.002 0.000 0.194 315 K C 0.128 176.752 176.600 0.040 0.000 1.052 315 K CA -0.081 56.229 56.287 0.038 0.000 1.004 315 K CB 0.372 32.901 32.500 0.047 0.000 0.873 315 K HN 0.064 nan 8.250 nan 0.000 0.523 316 N N 1.790 120.511 118.700 0.036 0.000 2.231 316 N HA -0.037 4.702 4.740 -0.002 0.000 0.223 316 N C -0.255 175.282 175.510 0.045 0.000 1.329 316 N CA 0.502 53.579 53.050 0.044 0.000 0.889 316 N CB 0.352 38.853 38.487 0.024 0.000 1.125 316 N HN 0.216 nan 8.380 nan 0.000 0.447 317 D N -2.037 118.401 120.400 0.063 0.000 2.837 317 D HA 0.340 4.979 4.640 -0.002 0.000 0.294 317 D C 0.373 176.701 176.300 0.046 0.000 1.158 317 D CA -0.579 53.451 54.000 0.050 0.000 1.073 317 D CB 0.649 41.483 40.800 0.056 0.000 1.419 317 D HN -0.005 nan 8.370 nan 0.000 0.584 318 K N -0.549 119.869 120.400 0.030 0.000 2.097 318 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 318 K C 1.920 178.538 176.600 0.031 0.000 1.049 318 K CA 1.417 57.716 56.287 0.020 0.000 0.933 318 K CB -0.295 32.208 32.500 0.006 0.000 0.717 318 K HN 0.506 nan 8.250 nan 0.000 0.442 319 Q N -0.605 119.211 119.800 0.028 0.000 2.096 319 Q HA -0.088 4.250 4.340 -0.002 0.000 0.204 319 Q C 1.246 177.347 176.000 0.168 0.000 0.982 319 Q CA 1.310 57.115 55.803 0.003 0.000 0.850 319 Q CB 0.042 28.661 28.738 -0.199 0.000 0.901 319 Q HN 0.440 nan 8.270 nan 0.000 0.422 320 G N -0.785 108.156 108.800 0.236 0.000 2.384 320 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.150 320 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.150 320 G C -1.316 173.679 174.900 0.159 0.000 1.269 320 G CA -0.537 44.688 45.100 0.208 0.000 1.094 320 G HN -0.015 nan 8.290 nan 0.000 0.467 321 V N 2.552 122.511 119.914 0.075 0.000 2.585 321 V HA 0.357 4.476 4.120 -0.002 0.000 0.296 321 V C 0.048 176.136 176.094 -0.011 0.000 1.035 321 V CA 0.472 62.784 62.300 0.021 0.000 1.084 321 V CB 1.250 33.109 31.823 0.059 0.000 0.953 321 V HN 0.521 nan 8.190 nan 0.000 0.483 322 Q N 5.524 125.352 119.800 0.046 0.000 2.331 322 Q HA 0.585 4.924 4.340 -0.002 0.000 0.267 322 Q C -0.734 175.307 176.000 0.067 0.000 1.006 322 Q CA -0.249 55.593 55.803 0.065 0.000 0.818 322 Q CB 2.411 31.199 28.738 0.083 0.000 1.276 322 Q HN 0.685 nan 8.270 nan 0.000 0.450 323 M N 1.143 120.784 119.600 0.069 0.000 2.724 323 M HA 0.496 4.975 4.480 -0.002 0.000 0.310 323 M C -0.431 175.924 176.300 0.091 0.000 1.217 323 M CA -1.104 54.244 55.300 0.080 0.000 0.894 323 M CB 2.252 34.895 32.600 0.071 0.000 1.719 323 M HN 0.164 nan 8.290 nan 0.000 0.479 324 V N 3.503 123.467 119.914 0.084 0.000 2.350 324 V HA 0.456 4.575 4.120 -0.002 0.000 0.276 324 V C -0.421 175.693 176.094 0.034 0.000 1.028 324 V CA -0.399 61.962 62.300 0.103 0.000 0.860 324 V CB 0.935 32.822 31.823 0.108 0.000 0.990 324 V HN 0.602 nan 8.190 nan 0.000 0.453 325 L N 4.880 126.140 121.223 0.061 0.000 2.341 325 L HA 0.635 4.973 4.340 -0.002 0.000 0.267 325 L C -0.241 176.634 176.870 0.009 0.000 1.009 325 L CA -0.599 54.264 54.840 0.038 0.000 0.819 325 L CB 2.232 44.404 42.059 0.188 0.000 1.323 325 L HN 0.558 nan 8.230 nan 0.000 0.425 326 M N 2.597 122.172 119.600 -0.041 0.000 2.103 326 M HA 0.270 4.748 4.480 -0.002 0.000 0.350 326 M C 0.979 177.402 176.300 0.206 0.000 1.100 326 M CA -0.253 55.022 55.300 -0.041 0.000 1.042 326 M CB 0.676 33.158 32.600 -0.197 0.000 1.368 326 M HN 0.603 nan 8.290 nan 0.000 0.404 327 R N 2.871 123.424 120.500 0.089 0.000 2.105 327 R HA -0.089 4.250 4.340 -0.002 0.000 0.239 327 R C -0.059 176.276 176.300 0.058 0.000 1.135 327 R CA 1.793 57.908 56.100 0.025 0.000 0.967 327 R CB 0.394 30.398 30.300 -0.493 0.000 0.861 327 R HN 0.823 nan 8.270 nan 0.000 0.442 328 Q N -2.658 117.158 119.800 0.027 0.000 2.848 328 Q HA 0.058 4.397 4.340 -0.002 0.000 0.288 328 Q C -1.240 174.763 176.000 0.006 0.000 0.907 328 Q CA -0.913 54.906 55.803 0.028 0.000 0.792 328 Q CB 0.079 28.817 28.738 -0.000 0.000 1.534 328 Q HN -0.092 nan 8.270 nan 0.000 0.419 329 F N 1.286 121.308 119.950 0.119 0.000 2.623 329 F HA 0.264 4.790 4.527 -0.002 0.000 0.386 329 F C 1.788 177.591 175.800 0.004 0.000 1.068 329 F CA 2.631 60.671 58.000 0.066 0.000 1.265 329 F CB 0.314 39.355 39.000 0.068 0.000 1.026 329 F HN 0.941 nan 8.300 nan 0.000 0.568 330 G N 2.235 111.125 108.800 0.150 0.000 2.234 330 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.260 330 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.260 330 G C -0.032 174.847 174.900 -0.035 0.000 0.987 330 G CA 0.316 45.445 45.100 0.048 0.000 0.625 330 G HN 0.744 nan 8.290 nan 0.000 0.532 331 D N 0.748 121.112 120.400 -0.059 0.000 2.434 331 D HA 0.539 5.178 4.640 -0.002 0.000 0.275 331 D C 0.318 176.514 176.300 -0.175 0.000 1.172 331 D CA -0.541 53.392 54.000 -0.111 0.000 0.916 331 D CB -0.211 40.532 40.800 -0.096 0.000 1.041 331 D HN 0.354 nan 8.370 nan 0.000 0.501 332 I N 2.588 122.984 120.570 -0.290 0.000 2.392 332 I HA 0.436 4.605 4.170 -0.002 0.000 0.295 332 I C 0.189 176.169 176.117 -0.229 0.000 0.985 332 I CA -1.090 59.975 61.300 -0.392 0.000 1.221 332 I CB 1.658 39.125 38.000 -0.889 0.000 1.366 332 I HN 0.109 nan 8.210 nan 0.000 0.467 333 V N 3.872 123.778 119.914 -0.014 0.000 3.040 333 V HA 0.668 4.787 4.120 -0.002 0.000 0.312 333 V C -0.749 175.498 176.094 0.255 0.000 1.115 333 V CA -0.711 61.686 62.300 0.161 0.000 0.998 333 V CB 2.080 33.953 31.823 0.083 0.000 1.042 333 V HN 0.379 nan 8.190 nan 0.000 0.433 334 V N 4.216 124.285 119.914 0.259 0.000 2.378 334 V HA 0.747 4.866 4.120 -0.002 0.000 0.288 334 V C -0.191 175.999 176.094 0.161 0.000 1.016 334 V CA 0.012 62.431 62.300 0.199 0.000 0.840 334 V CB 0.895 32.805 31.823 0.145 0.000 0.994 334 V HN 1.237 nan 8.190 nan 0.000 0.431 335 Q N 2.890 122.783 119.800 0.154 0.000 2.575 335 Q HA 0.445 4.784 4.340 -0.002 0.000 0.290 335 Q C -1.029 175.055 176.000 0.139 0.000 0.963 335 Q CA -0.935 54.962 55.803 0.157 0.000 0.783 335 Q CB 1.624 30.475 28.738 0.189 0.000 1.467 335 Q HN 0.740 nan 8.270 nan 0.000 0.402 336 H N 0.852 119.965 119.070 0.072 0.000 2.815 336 H HA 0.343 4.898 4.556 -0.002 0.000 0.350 336 H C -1.310 174.049 175.328 0.052 0.000 1.080 336 H CA 0.497 56.583 56.048 0.064 0.000 1.433 336 H CB 0.889 30.684 29.762 0.055 0.000 1.432 336 H HN 0.403 nan 8.280 nan 0.000 0.592 337 V N 6.930 126.476 119.914 -0.612 0.000 2.525 337 V HA 0.061 4.179 4.120 -0.002 0.000 0.299 337 V C 0.033 175.835 176.094 -0.486 0.000 1.034 337 V CA -1.017 61.069 62.300 -0.357 0.000 0.863 337 V CB 1.755 33.490 31.823 -0.146 0.000 0.999 337 V HN 0.891 nan 8.190 nan 0.000 0.423 338 D N 3.785 124.062 120.400 -0.204 0.000 2.368 338 D HA -0.014 4.625 4.640 -0.002 0.000 0.240 338 D C 0.913 177.194 176.300 -0.032 0.000 1.169 338 D CA -0.349 53.647 54.000 -0.005 0.000 0.906 338 D CB 1.489 42.337 40.800 0.080 0.000 1.187 338 D HN 0.735 nan 8.370 nan 0.000 0.435 339 Q N 0.299 120.096 119.800 -0.005 0.000 2.364 339 Q HA -0.133 4.206 4.340 -0.002 0.000 0.207 339 Q C 1.857 177.679 176.000 -0.296 0.000 0.970 339 Q CA 0.351 56.048 55.803 -0.176 0.000 0.888 339 Q CB -0.028 28.441 28.738 -0.448 0.000 0.951 339 Q HN 0.516 nan 8.270 nan 0.000 0.469 340 L N 1.210 122.283 121.223 -0.250 0.000 2.005 340 L HA -0.111 4.227 4.340 -0.002 0.000 0.207 340 L C 1.773 178.352 176.870 -0.485 0.000 1.072 340 L CA 2.342 56.950 54.840 -0.388 0.000 0.744 340 L CB -1.204 40.695 42.059 -0.267 0.000 0.895 340 L HN 0.317 nan 8.230 nan 0.000 0.433 341 T N 1.155 115.541 114.554 -0.281 0.000 2.652 341 T HA -0.219 4.130 4.350 -0.002 0.000 0.267 341 T C 2.126 176.693 174.700 -0.222 0.000 1.039 341 T CA 1.830 63.802 62.100 -0.213 0.000 1.153 341 T CB -0.426 68.353 68.868 -0.147 0.000 0.863 341 T HN 0.289 nan 8.240 nan 0.000 0.428 342 L N 0.828 121.958 121.223 -0.156 0.000 2.043 342 L HA -0.215 4.124 4.340 -0.002 0.000 0.212 342 L C 2.971 179.669 176.870 -0.287 0.000 1.075 342 L CA 1.607 56.454 54.840 0.011 0.000 0.752 342 L CB -0.606 41.658 42.059 0.342 0.000 0.891 342 L HN 0.350 nan 8.230 nan 0.000 0.432 343 Q N -0.493 118.784 119.800 -0.871 0.000 2.084 343 Q HA -0.238 4.101 4.340 -0.002 0.000 0.202 343 Q C 2.116 177.784 176.000 -0.553 0.000 0.978 343 Q CA 1.793 56.730 55.803 -1.444 0.000 0.844 343 Q CB -0.075 27.973 28.738 -1.151 0.000 0.898 343 Q HN 0.639 nan 8.270 nan 0.000 0.426 344 H N -1.093 117.753 119.070 -0.372 0.000 2.428 344 H HA -0.020 4.535 4.556 -0.002 0.000 0.296 344 H C 2.014 177.231 175.328 -0.185 0.000 1.062 344 H CA 0.430 56.343 56.048 -0.225 0.000 1.350 344 H CB 0.194 29.852 29.762 -0.173 0.000 1.403 344 H HN 0.409 nan 8.280 nan 0.000 0.533 345 A N 0.236 122.993 122.820 -0.106 0.000 1.933 345 A HA -0.204 4.114 4.320 -0.002 0.000 0.218 345 A C 2.487 180.032 177.584 -0.065 0.000 1.175 345 A CA 1.461 53.363 52.037 -0.225 0.000 0.628 345 A CB -1.149 17.487 19.000 -0.606 0.000 0.814 345 A HN 0.616 nan 8.150 nan 0.000 0.444 346 C N -0.160 119.206 119.300 0.111 0.000 2.475 346 C HA 0.006 4.464 4.460 -0.002 0.000 0.279 346 C C 2.478 177.522 174.990 0.091 0.000 1.322 346 C CA 1.231 60.360 59.018 0.184 0.000 1.734 346 C CB -1.250 26.722 27.740 0.385 0.000 2.005 346 C HN 0.690 nan 8.230 nan 0.000 0.495 347 E N -0.014 120.207 120.200 0.035 0.000 2.110 347 E HA -0.279 4.070 4.350 -0.002 0.000 0.193 347 E C 2.192 178.820 176.600 0.046 0.000 0.988 347 E CA 1.342 57.767 56.400 0.041 0.000 0.804 347 E CB -0.302 29.410 29.700 0.019 0.000 0.745 347 E HN 0.758 nan 8.360 nan 0.000 0.458 348 Q N 0.737 120.562 119.800 0.042 0.000 2.049 348 Q HA -0.152 4.186 4.340 -0.002 0.000 0.198 348 Q C 2.322 178.445 176.000 0.203 0.000 0.971 348 Q CA 0.757 56.624 55.803 0.107 0.000 0.833 348 Q CB -0.014 28.779 28.738 0.091 0.000 0.896 348 Q HN 0.227 nan 8.270 nan 0.000 0.434 349 L N 1.280 122.525 121.223 0.037 0.000 2.042 349 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 349 L C 2.148 178.917 176.870 -0.169 0.000 1.076 349 L CA 1.955 56.717 54.840 -0.130 0.000 0.749 349 L CB -0.402 41.554 42.059 -0.171 0.000 0.893 349 L HN 0.106 nan 8.230 nan 0.000 0.432 350 K N -1.369 118.990 120.400 -0.069 0.000 2.057 350 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 350 K C 1.940 178.574 176.600 0.056 0.000 1.049 350 K CA 1.796 58.046 56.287 -0.060 0.000 0.931 350 K CB -0.207 32.320 32.500 0.044 0.000 0.714 350 K HN 0.426 nan 8.250 nan 0.000 0.440 351 T N 0.253 114.882 114.554 0.125 0.000 2.635 351 T HA -0.200 4.148 4.350 -0.002 0.000 0.267 351 T C 1.419 176.242 174.700 0.204 0.000 1.040 351 T CA 1.709 63.888 62.100 0.132 0.000 1.156 351 T CB -0.500 68.410 68.868 0.070 0.000 0.863 351 T HN 0.306 nan 8.240 nan 0.000 0.430 352 Y N 0.049 120.430 120.300 0.135 0.000 2.283 352 Y HA -0.115 4.434 4.550 -0.002 0.000 0.285 352 Y C 0.801 177.068 175.900 0.612 0.000 1.176 352 Y CA 0.303 58.599 58.100 0.326 0.000 1.229 352 Y CB -0.268 38.424 38.460 0.387 0.000 0.975 352 Y HN 0.140 nan 8.280 nan 0.000 0.537 353 F N 0.000 120.074 119.950 0.207 0.000 2.286 353 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 353 F CA 0.000 58.084 58.000 0.140 0.000 1.383 353 F CB 0.000 39.082 39.000 0.137 0.000 1.145 353 F HN 0.000 nan 8.300 nan 0.000 0.574