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 2x9v_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.539 176.600 -0.102 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 2 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 3 A N 3.875 126.620 122.820 -0.126 0.000 2.450 3 A HA 0.418 4.738 4.320 0.001 0.000 0.255 3 A C -2.239 175.211 177.584 -0.224 0.000 1.096 3 A CA -0.912 51.005 52.037 -0.201 0.000 0.778 3 A CB -0.236 18.635 19.000 -0.214 0.000 1.031 3 A HN -0.031 nan 8.150 nan 0.000 0.494 4 P HA 0.406 nan 4.420 nan 0.000 0.273 4 P C -0.489 176.714 177.300 -0.162 0.000 1.250 4 P CA -0.023 62.923 63.100 -0.257 0.000 0.793 4 P CB 1.030 32.477 31.700 -0.422 0.000 1.011 5 A N 0.246 123.071 122.820 0.009 0.000 2.401 5 A HA 0.761 5.082 4.320 0.001 0.000 0.310 5 A C -0.971 176.725 177.584 0.187 0.000 1.075 5 A CA -0.612 51.440 52.037 0.026 0.000 0.746 5 A CB 1.519 20.498 19.000 -0.035 0.000 1.277 5 A HN 0.621 nan 8.150 nan 0.000 0.425 6 A N 0.875 123.776 122.820 0.135 0.000 2.414 6 A HA 0.701 5.022 4.320 0.001 0.000 0.306 6 A C -1.046 176.592 177.584 0.090 0.000 1.054 6 A CA -0.466 51.607 52.037 0.060 0.000 0.724 6 A CB 1.427 20.339 19.000 -0.148 0.000 1.267 6 A HN 1.182 nan 8.150 nan 0.000 0.418 7 V N 2.110 122.074 119.914 0.083 0.000 2.394 7 V HA 0.468 4.588 4.120 0.001 0.000 0.282 7 V C -0.420 175.696 176.094 0.037 0.000 1.031 7 V CA -0.336 62.019 62.300 0.092 0.000 0.881 7 V CB 1.407 33.292 31.823 0.104 0.000 0.982 7 V HN 0.632 nan 8.190 nan 0.000 0.451 8 V N 4.302 124.255 119.914 0.065 0.000 2.407 8 V HA 0.421 4.542 4.120 0.001 0.000 0.291 8 V C 0.390 176.555 176.094 0.119 0.000 1.018 8 V CA -0.596 61.734 62.300 0.050 0.000 0.842 8 V CB 1.963 33.807 31.823 0.036 0.000 0.996 8 V HN 0.996 nan 8.190 nan 0.000 0.426 9 T N 0.814 115.422 114.554 0.091 0.000 2.910 9 T HA 0.530 4.881 4.350 0.001 0.000 0.293 9 T C 1.036 175.896 174.700 0.267 0.000 1.015 9 T CA 0.347 62.562 62.100 0.192 0.000 1.094 9 T CB 1.346 70.178 68.868 -0.060 0.000 0.968 9 T HN 1.953 nan 8.240 nan 0.000 0.521 10 G N 1.052 110.143 108.800 0.486 0.000 2.366 10 G HA2 -0.028 3.933 3.960 0.001 0.000 0.299 10 G HA3 -0.028 3.933 3.960 0.001 0.000 0.299 10 G C 0.662 175.650 174.900 0.146 0.000 1.020 10 G CA 0.040 45.288 45.100 0.247 0.000 1.026 10 G HN 1.548 nan 8.290 nan 0.000 0.512 11 A N -0.946 121.957 122.820 0.139 0.000 2.308 11 A HA 0.712 5.033 4.320 0.001 0.000 0.217 11 A C 2.330 179.945 177.584 0.051 0.000 1.216 11 A CA 1.253 53.342 52.037 0.087 0.000 0.864 11 A CB -0.052 19.004 19.000 0.094 0.000 0.902 11 A HN 1.703 nan 8.150 nan 0.000 0.499 12 A N -0.091 122.758 122.820 0.048 0.000 2.014 12 A HA 0.152 4.473 4.320 0.001 0.000 0.218 12 A C 1.042 178.621 177.584 -0.008 0.000 1.163 12 A CA 0.945 52.980 52.037 -0.002 0.000 0.652 12 A CB 0.064 19.047 19.000 -0.028 0.000 0.808 12 A HN 0.426 nan 8.150 nan 0.000 0.449 13 K N -2.179 118.228 120.400 0.011 0.000 2.509 13 K HA 0.583 4.903 4.320 0.001 0.000 0.266 13 K C -0.117 176.488 176.600 0.008 0.000 0.987 13 K CA -1.010 55.280 56.287 0.005 0.000 0.868 13 K CB 2.165 34.671 32.500 0.009 0.000 1.421 13 K HN 0.268 nan 8.250 nan 0.000 0.444 14 R N -0.358 120.142 120.500 -0.001 0.000 3.910 14 R HA -0.306 4.035 4.340 0.001 0.000 0.415 14 R C 1.463 177.759 176.300 -0.007 0.000 0.241 14 R CA 1.442 57.539 56.100 -0.006 0.000 1.327 14 R CB -1.529 28.767 30.300 -0.007 0.000 1.012 14 R HN 0.631 nan 8.270 nan 0.000 0.557 15 I N 0.585 121.149 120.570 -0.012 0.000 2.226 15 I HA -0.179 3.991 4.170 0.001 0.000 0.245 15 I C 2.528 178.644 176.117 -0.003 0.000 1.100 15 I CA 1.863 63.155 61.300 -0.013 0.000 1.374 15 I CB -0.627 37.358 38.000 -0.026 0.000 1.057 15 I HN 0.764 nan 8.210 nan 0.000 0.413 16 G N 0.551 109.357 108.800 0.010 0.000 2.440 16 G HA2 -0.294 3.667 3.960 0.001 0.000 0.218 16 G HA3 -0.294 3.667 3.960 0.001 0.000 0.218 16 G C 1.780 176.691 174.900 0.018 0.000 1.154 16 G CA 0.739 45.852 45.100 0.022 0.000 0.767 16 G HN 0.282 nan 8.290 nan 0.000 0.552 17 R N 0.518 121.026 120.500 0.014 0.000 2.073 17 R HA 0.003 4.343 4.340 0.001 0.000 0.234 17 R C 2.868 179.169 176.300 0.002 0.000 1.134 17 R CA 1.511 57.614 56.100 0.006 0.000 0.952 17 R CB -0.400 29.898 30.300 -0.002 0.000 0.850 17 R HN 0.289 nan 8.270 nan 0.000 0.433 18 A N 0.907 123.727 122.820 -0.000 0.000 1.933 18 A HA -0.127 4.194 4.320 0.001 0.000 0.218 18 A C 2.133 179.718 177.584 0.001 0.000 1.175 18 A CA 1.321 53.358 52.037 0.000 0.000 0.628 18 A CB -0.440 18.558 19.000 -0.003 0.000 0.814 18 A HN 0.365 nan 8.150 nan 0.000 0.444 19 I N -0.296 120.272 120.570 -0.004 0.000 2.179 19 I HA -0.275 3.895 4.170 0.001 0.000 0.242 19 I C 2.993 179.102 176.117 -0.013 0.000 1.088 19 I CA 1.069 62.360 61.300 -0.015 0.000 1.357 19 I CB -0.359 37.627 38.000 -0.024 0.000 1.051 19 I HN 0.350 nan 8.210 nan 0.000 0.409 20 A N 0.422 123.242 122.820 0.000 0.000 1.883 20 A HA -0.166 4.154 4.320 0.001 0.000 0.217 20 A C 2.441 180.050 177.584 0.041 0.000 1.186 20 A CA 1.893 53.939 52.037 0.015 0.000 0.624 20 A CB -1.030 17.984 19.000 0.022 0.000 0.822 20 A HN 0.242 nan 8.150 nan 0.000 0.444 21 V N 0.215 120.146 119.914 0.028 0.000 2.295 21 V HA -0.283 3.837 4.120 0.001 0.000 0.246 21 V C 2.502 178.646 176.094 0.083 0.000 1.049 21 V CA 2.378 64.706 62.300 0.046 0.000 1.024 21 V CB -0.643 31.192 31.823 0.019 0.000 0.648 21 V HN 0.526 nan 8.190 nan 0.000 0.447 22 K N -0.428 120.002 120.400 0.050 0.000 2.097 22 K HA -0.076 4.244 4.320 0.001 0.000 0.205 22 K C 2.144 178.782 176.600 0.064 0.000 1.050 22 K CA 1.208 57.525 56.287 0.051 0.000 0.938 22 K CB -0.301 32.215 32.500 0.028 0.000 0.718 22 K HN 0.363 nan 8.250 nan 0.000 0.442 23 L N 0.272 121.514 121.223 0.032 0.000 2.017 23 L HA -0.236 4.104 4.340 0.001 0.000 0.208 23 L C 2.747 179.724 176.870 0.177 0.000 1.073 23 L CA 1.322 56.172 54.840 0.016 0.000 0.745 23 L CB -0.644 41.303 42.059 -0.187 0.000 0.894 23 L HN 0.378 nan 8.230 nan 0.000 0.432 24 H N 0.394 119.499 119.070 0.059 0.000 2.352 24 H HA -0.194 4.362 4.556 0.001 0.000 0.299 24 H C 2.184 177.543 175.328 0.052 0.000 1.097 24 H CA 1.976 58.059 56.048 0.057 0.000 1.311 24 H CB 0.201 29.979 29.762 0.025 0.000 1.377 24 H HN 0.452 nan 8.280 nan 0.000 0.504 25 Q N -0.552 119.322 119.800 0.124 0.000 2.170 25 Q HA -0.083 4.258 4.340 0.001 0.000 0.203 25 Q C 2.034 178.043 176.000 0.014 0.000 0.976 25 Q CA 1.748 57.585 55.803 0.058 0.000 0.858 25 Q CB 0.154 28.938 28.738 0.077 0.000 0.907 25 Q HN 0.390 nan 8.270 nan 0.000 0.433 26 T N -1.254 113.335 114.554 0.058 0.000 3.072 26 T HA 0.052 4.403 4.350 0.001 0.000 0.266 26 T C 1.145 175.843 174.700 -0.004 0.000 1.127 26 T CA 0.994 63.136 62.100 0.070 0.000 1.107 26 T CB 0.202 69.176 68.868 0.177 0.000 0.910 26 T HN 0.605 nan 8.240 nan 0.000 0.513 27 G N -0.175 108.583 108.800 -0.069 0.000 2.205 27 G HA2 -0.163 3.798 3.960 0.001 0.000 0.180 27 G HA3 -0.163 3.798 3.960 0.001 0.000 0.180 27 G C -0.123 174.617 174.900 -0.266 0.000 1.004 27 G CA -0.790 44.190 45.100 -0.200 0.000 0.670 27 G HN 0.462 nan 8.290 nan 0.000 0.496 28 Y N 1.613 121.802 120.300 -0.184 0.000 2.336 28 Y HA 0.584 5.134 4.550 0.001 0.000 0.331 28 Y C 1.496 177.253 175.900 -0.238 0.000 1.211 28 Y CA -0.138 57.855 58.100 -0.179 0.000 1.346 28 Y CB 0.557 38.955 38.460 -0.103 0.000 1.271 28 Y HN 0.081 nan 8.280 nan 0.000 0.538 29 R N 1.455 121.829 120.500 -0.209 0.000 2.441 29 R HA 0.568 4.909 4.340 0.001 0.000 0.284 29 R C -1.269 174.836 176.300 -0.325 0.000 1.070 29 R CA -0.637 55.167 56.100 -0.494 0.000 1.047 29 R CB 0.863 30.391 30.300 -1.287 0.000 1.016 29 R HN 0.356 nan 8.270 nan 0.000 0.477 30 V N 2.758 122.604 119.914 -0.113 0.000 2.656 30 V HA 0.258 4.379 4.120 0.001 0.000 0.307 30 V C -0.307 175.986 176.094 0.332 0.000 1.051 30 V CA -0.973 61.401 62.300 0.123 0.000 0.893 30 V CB 2.188 34.086 31.823 0.124 0.000 0.999 30 V HN 0.444 nan 8.190 nan 0.000 0.426 31 V N 5.598 125.704 119.914 0.320 0.000 2.385 31 V HA 0.388 4.508 4.120 0.001 0.000 0.269 31 V C 0.079 176.291 176.094 0.196 0.000 1.043 31 V CA -0.175 62.288 62.300 0.271 0.000 0.906 31 V CB 1.159 33.123 31.823 0.235 0.000 0.995 31 V HN 0.680 nan 8.190 nan 0.000 0.467 32 I N 5.950 126.629 120.570 0.181 0.000 2.269 32 I HA 0.208 4.378 4.170 0.001 0.000 0.293 32 I C 0.657 176.903 176.117 0.216 0.000 1.106 32 I CA -0.117 61.280 61.300 0.162 0.000 1.248 32 I CB -0.051 38.015 38.000 0.110 0.000 1.444 32 I HN 0.667 nan 8.210 nan 0.000 0.497 33 H N 8.029 127.188 119.070 0.148 0.000 2.629 33 H HA 0.269 4.825 4.556 0.001 0.000 0.357 33 H C -1.404 174.055 175.328 0.218 0.000 1.121 33 H CA 0.026 56.153 56.048 0.132 0.000 1.406 33 H CB 1.081 30.877 29.762 0.057 0.000 1.456 33 H HN 0.567 nan 8.280 nan 0.000 0.579 34 Y N 1.817 121.517 120.300 -0.999 0.000 2.670 34 Y HA 0.262 4.812 4.550 0.001 0.000 0.334 34 Y C 0.067 175.676 175.900 -0.486 0.000 1.185 34 Y CA -0.917 56.814 58.100 -0.615 0.000 1.053 34 Y CB 1.112 39.439 38.460 -0.222 0.000 1.298 34 Y HN 0.704 nan 8.280 nan 0.000 0.459 35 H N 0.181 119.136 119.070 -0.192 0.000 2.329 35 H HA 0.263 4.819 4.556 0.001 0.000 0.285 35 H C 0.100 175.467 175.328 0.064 0.000 1.062 35 H CA 0.414 56.399 56.048 -0.105 0.000 1.511 35 H CB 0.610 30.394 29.762 0.038 0.000 1.471 35 H HN 0.726 nan 8.280 nan 0.000 0.613 36 N N 0.412 119.053 118.700 -0.099 0.000 2.388 36 N HA 0.025 4.765 4.740 0.001 0.000 0.176 36 N C 0.122 175.666 175.510 0.056 0.000 1.062 36 N CA 0.259 53.238 53.050 -0.118 0.000 0.895 36 N CB 0.666 39.035 38.487 -0.197 0.000 1.018 36 N HN 0.036 nan 8.380 nan 0.000 0.456 37 S N 1.185 116.956 115.700 0.119 0.000 3.983 37 S HA 0.335 4.806 4.470 0.001 0.000 0.194 37 S C 1.340 175.795 174.600 -0.242 0.000 1.464 37 S CA -0.369 57.820 58.200 -0.019 0.000 1.021 37 S CB 0.263 63.459 63.200 -0.007 0.000 1.424 37 S HN 0.316 nan 8.310 nan 0.000 0.473 38 A N 2.003 124.670 122.820 -0.254 0.000 1.877 38 A HA -0.125 4.196 4.320 0.001 0.000 0.216 38 A C 2.033 179.367 177.584 -0.416 0.000 1.186 38 A CA 1.134 52.829 52.037 -0.569 0.000 0.620 38 A CB -0.286 18.633 19.000 -0.136 0.000 0.822 38 A HN 0.600 nan 8.150 nan 0.000 0.443 39 E N -0.336 119.734 120.200 -0.216 0.000 2.077 39 E HA -0.116 4.235 4.350 0.001 0.000 0.193 39 E C 2.322 178.826 176.600 -0.160 0.000 0.989 39 E CA 0.937 57.245 56.400 -0.154 0.000 0.800 39 E CB -0.269 29.375 29.700 -0.093 0.000 0.746 39 E HN 0.616 nan 8.360 nan 0.000 0.452 40 A N 1.494 124.217 122.820 -0.162 0.000 1.898 40 A HA -0.064 4.257 4.320 0.001 0.000 0.216 40 A C 2.384 179.869 177.584 -0.165 0.000 1.181 40 A CA 1.537 53.496 52.037 -0.130 0.000 0.620 40 A CB -0.531 18.413 19.000 -0.093 0.000 0.819 40 A HN 0.283 nan 8.150 nan 0.000 0.442 41 A N -0.468 122.181 122.820 -0.284 0.000 1.877 41 A HA -0.033 4.287 4.320 0.001 0.000 0.216 41 A C 2.225 179.682 177.584 -0.213 0.000 1.186 41 A CA 1.889 53.748 52.037 -0.297 0.000 0.620 41 A CB -0.996 17.610 19.000 -0.657 0.000 0.822 41 A HN 0.401 nan 8.150 nan 0.000 0.443 42 V N -0.080 119.688 119.914 -0.243 0.000 2.427 42 V HA -0.206 3.914 4.120 0.001 0.000 0.248 42 V C 2.780 178.818 176.094 -0.093 0.000 1.051 42 V CA 2.256 64.472 62.300 -0.139 0.000 1.048 42 V CB -0.776 30.970 31.823 -0.129 0.000 0.666 42 V HN 0.559 nan 8.190 nan 0.000 0.456 43 S N 0.144 115.786 115.700 -0.097 0.000 2.368 43 S HA -0.182 4.288 4.470 0.001 0.000 0.225 43 S C 1.890 176.451 174.600 -0.064 0.000 1.030 43 S CA 1.748 59.906 58.200 -0.070 0.000 0.999 43 S CB -0.416 62.744 63.200 -0.066 0.000 0.844 43 S HN 0.461 nan 8.310 nan 0.000 0.459 44 L N 2.013 123.192 121.223 -0.072 0.000 2.046 44 L HA -0.003 4.337 4.340 0.001 0.000 0.208 44 L C 2.338 179.165 176.870 -0.073 0.000 1.077 44 L CA 1.924 56.723 54.840 -0.068 0.000 0.747 44 L CB -1.068 40.955 42.059 -0.060 0.000 0.896 44 L HN 0.237 nan 8.230 nan 0.000 0.432 45 A N -0.780 122.007 122.820 -0.056 0.000 1.902 45 A HA -0.231 4.089 4.320 0.001 0.000 0.217 45 A C 2.002 179.563 177.584 -0.039 0.000 1.181 45 A CA 1.903 53.919 52.037 -0.035 0.000 0.623 45 A CB -0.891 18.107 19.000 -0.003 0.000 0.818 45 A HN 0.540 nan 8.150 nan 0.000 0.443 46 D N -0.624 119.753 120.400 -0.038 0.000 2.104 46 D HA -0.179 4.462 4.640 0.001 0.000 0.194 46 D C 1.917 178.195 176.300 -0.037 0.000 0.994 46 D CA 1.542 55.525 54.000 -0.029 0.000 0.830 46 D CB -0.392 40.391 40.800 -0.029 0.000 0.959 46 D HN 0.747 nan 8.370 nan 0.000 0.452 47 E N 0.359 120.527 120.200 -0.053 0.000 2.058 47 E HA -0.164 4.187 4.350 0.001 0.000 0.194 47 E C 2.267 178.814 176.600 -0.089 0.000 0.997 47 E CA 0.741 57.107 56.400 -0.058 0.000 0.801 47 E CB -0.117 29.547 29.700 -0.061 0.000 0.746 47 E HN 0.237 nan 8.360 nan 0.000 0.450 48 L N 0.796 121.916 121.223 -0.172 0.000 2.109 48 L HA -0.128 4.213 4.340 0.001 0.000 0.207 48 L C 2.327 179.109 176.870 -0.147 0.000 1.086 48 L CA 0.703 55.315 54.840 -0.379 0.000 0.760 48 L CB -0.505 41.136 42.059 -0.695 0.000 0.910 48 L HN 0.164 nan 8.230 nan 0.000 0.437 49 N N 0.368 119.040 118.700 -0.048 0.000 2.309 49 N HA -0.176 4.564 4.740 0.001 0.000 0.182 49 N C 1.756 177.290 175.510 0.041 0.000 1.018 49 N CA 0.971 54.044 53.050 0.037 0.000 0.876 49 N CB -0.049 38.463 38.487 0.042 0.000 0.972 49 N HN 0.331 nan 8.380 nan 0.000 0.434 50 K N 1.031 121.441 120.400 0.017 0.000 2.148 50 K HA -0.142 4.178 4.320 0.001 0.000 0.204 50 K C 1.706 178.330 176.600 0.040 0.000 1.050 50 K CA 1.043 57.344 56.287 0.022 0.000 0.942 50 K CB 0.167 32.672 32.500 0.008 0.000 0.724 50 K HN -0.052 nan 8.250 nan 0.000 0.446 51 E N 0.601 120.837 120.200 0.060 0.000 2.046 51 E HA -0.047 4.304 4.350 0.001 0.000 0.190 51 E C -0.223 176.444 176.600 0.112 0.000 0.982 51 E CA 1.205 57.664 56.400 0.098 0.000 0.800 51 E CB 0.351 30.146 29.700 0.159 0.000 0.756 51 E HN 0.086 nan 8.360 nan 0.000 0.449 52 R N 0.095 120.690 120.500 0.157 0.000 2.510 52 R HA 0.316 4.656 4.340 0.001 0.000 0.294 52 R C -1.057 175.311 176.300 0.114 0.000 1.056 52 R CA -0.422 55.742 56.100 0.108 0.000 0.918 52 R CB 1.859 32.197 30.300 0.064 0.000 1.187 52 R HN -0.040 nan 8.270 nan 0.000 0.437 53 S N 2.065 117.810 115.700 0.076 0.000 2.568 53 S HA 0.012 4.483 4.470 0.001 0.000 0.282 53 S C 0.553 175.212 174.600 0.099 0.000 1.338 53 S CA 0.136 58.383 58.200 0.077 0.000 1.045 53 S CB 0.193 63.425 63.200 0.055 0.000 0.873 53 S HN 0.775 nan 8.310 nan 0.000 0.516 54 N N 1.149 119.921 118.700 0.120 0.000 2.754 54 N HA -0.136 4.604 4.740 0.001 0.000 0.248 54 N C 0.451 176.117 175.510 0.260 0.000 1.093 54 N CA 1.298 54.451 53.050 0.171 0.000 0.699 54 N CB -1.996 36.573 38.487 0.137 0.000 1.016 54 N HN 0.831 nan 8.380 nan 0.000 0.552 55 T N -4.376 110.321 114.554 0.238 0.000 3.043 55 T HA 0.621 4.971 4.350 0.001 0.000 0.272 55 T C 0.330 175.171 174.700 0.235 0.000 0.990 55 T CA 0.411 62.615 62.100 0.175 0.000 0.897 55 T CB 0.872 69.852 68.868 0.186 0.000 1.111 55 T HN 0.502 nan 8.240 nan 0.000 0.529 56 A N 1.212 124.229 122.820 0.329 0.000 2.488 56 A HA 0.803 5.124 4.320 0.001 0.000 0.298 56 A C -0.738 177.011 177.584 0.275 0.000 1.044 56 A CA -0.706 51.510 52.037 0.299 0.000 0.693 56 A CB 1.826 20.879 19.000 0.089 0.000 1.272 56 A HN 1.026 nan 8.150 nan 0.000 0.402 57 V N 0.155 120.228 119.914 0.265 0.000 3.078 57 V HA 0.926 5.047 4.120 0.001 0.000 0.311 57 V C 0.018 176.190 176.094 0.131 0.000 1.138 57 V CA -0.508 61.868 62.300 0.126 0.000 1.007 57 V CB 1.119 32.947 31.823 0.009 0.000 1.045 57 V HN 1.791 nan 8.190 nan 0.000 0.432 58 V N -0.125 119.859 119.914 0.116 0.000 2.837 58 V HA 0.865 4.986 4.120 0.001 0.000 0.310 58 V C -0.013 176.195 176.094 0.191 0.000 1.059 58 V CA -0.331 62.079 62.300 0.185 0.000 1.004 58 V CB 1.220 33.165 31.823 0.203 0.000 1.045 58 V HN 1.592 nan 8.190 nan 0.000 0.465 59 C N 4.425 123.852 119.300 0.212 0.000 2.599 59 C HA 0.458 4.919 4.460 0.001 0.000 0.354 59 C C -0.597 174.314 174.990 -0.132 0.000 1.092 59 C CA -0.316 58.756 59.018 0.090 0.000 1.280 59 C CB 1.007 28.817 27.740 0.117 0.000 1.829 59 C HN 1.109 nan 8.230 nan 0.000 0.454 60 Q N 3.283 122.900 119.800 -0.306 0.000 2.256 60 Q HA 0.732 5.072 4.340 0.001 0.000 0.254 60 Q C -0.587 175.281 176.000 -0.220 0.000 0.916 60 Q CA 0.201 55.584 55.803 -0.701 0.000 0.932 60 Q CB 1.792 30.166 28.738 -0.607 0.000 1.207 60 Q HN 1.057 nan 8.270 nan 0.000 0.426 61 A N 3.628 126.385 122.820 -0.106 0.000 2.577 61 A HA 0.296 4.616 4.320 0.001 0.000 0.297 61 A C -1.511 176.151 177.584 0.129 0.000 1.060 61 A CA -0.785 51.303 52.037 0.085 0.000 0.697 61 A CB 1.334 20.407 19.000 0.120 0.000 1.281 61 A HN 0.675 nan 8.150 nan 0.000 0.402 62 D N 1.598 121.999 120.400 0.001 0.000 2.312 62 D HA 0.416 5.057 4.640 0.001 0.000 0.252 62 D C 0.363 176.568 176.300 -0.157 0.000 1.150 62 D CA 0.003 53.843 54.000 -0.268 0.000 0.870 62 D CB 0.862 41.564 40.800 -0.162 0.000 1.153 62 D HN 0.395 nan 8.370 nan 0.000 0.457 63 L N 2.783 123.893 121.223 -0.188 0.000 2.769 63 L HA 0.120 4.460 4.340 0.001 0.000 0.240 63 L C 1.241 178.066 176.870 -0.075 0.000 1.163 63 L CA -0.202 54.573 54.840 -0.108 0.000 0.962 63 L CB 0.243 42.237 42.059 -0.107 0.000 1.258 63 L HN 0.357 nan 8.230 nan 0.000 0.513 64 T N 0.681 115.182 114.554 -0.089 0.000 2.946 64 T HA -0.051 4.300 4.350 0.001 0.000 0.311 64 T C 0.418 175.109 174.700 -0.015 0.000 1.063 64 T CA -0.019 62.062 62.100 -0.032 0.000 1.139 64 T CB 0.317 69.175 68.868 -0.017 0.000 0.994 64 T HN 0.161 nan 8.240 nan 0.000 0.547 65 N N 2.145 120.846 118.700 0.002 0.000 2.458 65 N HA 0.315 5.056 4.740 0.001 0.000 0.258 65 N C -0.632 174.883 175.510 0.008 0.000 1.219 65 N CA 0.552 53.606 53.050 0.006 0.000 0.902 65 N CB 0.330 38.822 38.487 0.008 0.000 1.076 65 N HN 0.806 nan 8.380 nan 0.000 0.455 66 S N 1.865 117.570 115.700 0.009 0.000 2.656 66 S HA 0.292 4.763 4.470 0.001 0.000 0.265 66 S C -0.004 174.602 174.600 0.011 0.000 1.132 66 S CA -0.914 57.292 58.200 0.010 0.000 0.819 66 S CB 0.330 63.535 63.200 0.008 0.000 1.119 66 S HN 0.434 nan 8.310 nan 0.000 0.476 67 N N 0.565 119.272 118.700 0.011 0.000 2.512 67 N HA -0.019 4.722 4.740 0.001 0.000 0.183 67 N C 1.672 177.188 175.510 0.011 0.000 1.073 67 N CA 1.398 54.455 53.050 0.011 0.000 0.911 67 N CB -0.418 38.074 38.487 0.009 0.000 0.964 67 N HN 0.813 nan 8.380 nan 0.000 0.447 68 V N -2.256 117.663 119.914 0.008 0.000 3.650 68 V HA 0.168 4.289 4.120 0.001 0.000 0.271 68 V C 1.915 178.011 176.094 0.003 0.000 1.281 68 V CA 0.083 62.387 62.300 0.006 0.000 1.120 68 V CB -0.494 31.332 31.823 0.005 0.000 0.856 68 V HN -0.031 nan 8.190 nan 0.000 0.443 69 L N 1.614 122.840 121.223 0.005 0.000 2.042 69 L HA 0.052 4.392 4.340 0.001 0.000 0.210 69 L C -0.069 176.802 176.870 0.002 0.000 1.076 69 L CA 2.525 57.365 54.840 0.001 0.000 0.749 69 L CB -1.528 40.535 42.059 0.006 0.000 0.893 69 L HN 0.281 nan 8.230 nan 0.000 0.432 70 P HA -0.147 nan 4.420 nan 0.000 0.215 70 P C 1.564 178.858 177.300 -0.009 0.000 1.153 70 P CA 2.000 65.102 63.100 0.004 0.000 0.853 70 P CB -0.192 31.517 31.700 0.016 0.000 0.788 71 A N -0.727 122.090 122.820 -0.006 0.000 1.902 71 A HA -0.164 4.157 4.320 0.001 0.000 0.217 71 A C 2.361 179.940 177.584 -0.008 0.000 1.181 71 A CA 2.102 54.134 52.037 -0.008 0.000 0.623 71 A CB -1.534 17.463 19.000 -0.004 0.000 0.818 71 A HN 0.113 nan 8.150 nan 0.000 0.443 72 S N -0.937 114.758 115.700 -0.009 0.000 2.368 72 S HA -0.190 4.281 4.470 0.001 0.000 0.225 72 S C 1.938 176.527 174.600 -0.018 0.000 1.030 72 S CA 1.445 59.639 58.200 -0.010 0.000 0.999 72 S CB -0.630 62.561 63.200 -0.015 0.000 0.844 72 S HN 0.726 nan 8.310 nan 0.000 0.459 73 C N 1.133 120.417 119.300 -0.027 0.000 2.446 73 C HA 0.007 4.468 4.460 0.001 0.000 0.277 73 C C 2.736 177.717 174.990 -0.015 0.000 1.275 73 C CA 0.747 59.743 59.018 -0.036 0.000 1.727 73 C CB -1.117 26.596 27.740 -0.045 0.000 2.010 73 C HN 0.650 nan 8.230 nan 0.000 0.486 74 E N 1.673 121.863 120.200 -0.016 0.000 2.118 74 E HA -0.238 4.113 4.350 0.001 0.000 0.195 74 E C 1.938 178.543 176.600 0.009 0.000 0.992 74 E CA 1.835 58.229 56.400 -0.011 0.000 0.804 74 E CB -0.261 29.424 29.700 -0.025 0.000 0.741 74 E HN 0.587 nan 8.360 nan 0.000 0.458 75 E N 0.137 120.341 120.200 0.008 0.000 2.150 75 E HA -0.096 4.255 4.350 0.001 0.000 0.193 75 E C 1.879 178.503 176.600 0.040 0.000 0.985 75 E CA 1.213 57.625 56.400 0.019 0.000 0.814 75 E CB -0.320 29.387 29.700 0.012 0.000 0.752 75 E HN 0.483 nan 8.360 nan 0.000 0.466 76 I N 0.293 120.886 120.570 0.038 0.000 2.179 76 I HA -0.245 3.926 4.170 0.001 0.000 0.242 76 I C 1.871 178.048 176.117 0.099 0.000 1.088 76 I CA 0.645 61.981 61.300 0.060 0.000 1.357 76 I CB -0.260 37.752 38.000 0.021 0.000 1.051 76 I HN 0.182 nan 8.210 nan 0.000 0.409 77 I N 0.724 121.362 120.570 0.113 0.000 2.226 77 I HA -0.272 3.899 4.170 0.001 0.000 0.245 77 I C 2.284 178.563 176.117 0.270 0.000 1.100 77 I CA 1.548 62.970 61.300 0.204 0.000 1.374 77 I CB -1.758 36.365 38.000 0.205 0.000 1.057 77 I HN 0.329 nan 8.210 nan 0.000 0.413 78 N N 1.136 119.933 118.700 0.161 0.000 2.149 78 N HA -0.162 4.578 4.740 0.001 0.000 0.188 78 N C 1.874 177.470 175.510 0.144 0.000 1.019 78 N CA 1.654 54.789 53.050 0.142 0.000 0.857 78 N CB -0.010 38.505 38.487 0.045 0.000 0.997 78 N HN 0.162 nan 8.380 nan 0.000 0.426 79 S N -1.042 114.716 115.700 0.096 0.000 2.399 79 S HA -0.126 4.344 4.470 0.001 0.000 0.231 79 S C 2.203 176.806 174.600 0.005 0.000 1.022 79 S CA 0.906 59.130 58.200 0.041 0.000 0.983 79 S CB -0.639 62.585 63.200 0.040 0.000 0.803 79 S HN 0.605 nan 8.310 nan 0.000 0.480 80 C N 0.836 120.181 119.300 0.075 0.000 2.446 80 C HA -0.009 4.452 4.460 0.001 0.000 0.277 80 C C 2.224 177.190 174.990 -0.041 0.000 1.275 80 C CA 0.446 59.492 59.018 0.046 0.000 1.727 80 C CB -1.598 26.195 27.740 0.087 0.000 2.010 80 C HN 0.578 nan 8.230 nan 0.000 0.486 81 F N 0.872 120.837 119.950 0.025 0.000 2.171 81 F HA -0.039 4.488 4.527 0.001 0.000 0.300 81 F C 2.629 178.408 175.800 -0.035 0.000 1.090 81 F CA 1.946 59.952 58.000 0.010 0.000 1.293 81 F CB -0.560 38.436 39.000 -0.008 0.000 1.013 81 F HN 0.181 nan 8.300 nan 0.000 0.486 82 R N 0.348 120.904 120.500 0.094 0.000 2.081 82 R HA -0.134 4.206 4.340 0.001 0.000 0.235 82 R C 2.287 178.518 176.300 -0.115 0.000 1.131 82 R CA 1.383 57.483 56.100 -0.001 0.000 0.960 82 R CB -0.429 29.863 30.300 -0.013 0.000 0.856 82 R HN 0.248 nan 8.270 nan 0.000 0.436 83 A N -0.610 122.027 122.820 -0.304 0.000 1.898 83 A HA -0.010 4.311 4.320 0.001 0.000 0.214 83 A C 1.507 178.763 177.584 -0.547 0.000 1.183 83 A CA 0.978 52.634 52.037 -0.634 0.000 0.622 83 A CB -0.146 18.097 19.000 -1.262 0.000 0.824 83 A HN 0.436 nan 8.150 nan 0.000 0.444 84 F N -2.424 117.525 119.950 -0.002 0.000 2.767 84 F HA 0.379 4.907 4.527 0.001 0.000 0.323 84 F C 1.701 177.473 175.800 -0.048 0.000 1.091 84 F CA 0.311 58.294 58.000 -0.029 0.000 1.192 84 F CB 0.822 39.792 39.000 -0.050 0.000 1.056 84 F HN 0.362 nan 8.300 nan 0.000 0.571 85 G N 2.140 110.998 108.800 0.097 0.000 2.162 85 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 85 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 85 G C 0.153 175.078 174.900 0.042 0.000 0.976 85 G CA 0.391 45.558 45.100 0.111 0.000 0.655 85 G HN 0.535 nan 8.290 nan 0.000 0.533 86 R N -2.414 117.915 120.500 -0.284 0.000 2.728 86 R HA 0.648 4.989 4.340 0.001 0.000 0.274 86 R C -1.540 174.262 176.300 -0.830 0.000 1.032 86 R CA -0.441 55.335 56.100 -0.540 0.000 0.866 86 R CB 0.826 31.033 30.300 -0.155 0.000 1.263 86 R HN 0.767 nan 8.270 nan 0.000 0.475 87 C N 1.769 120.619 119.300 -0.749 0.000 2.781 87 C HA 0.396 4.857 4.460 0.001 0.000 0.348 87 C C -0.403 174.559 174.990 -0.046 0.000 1.051 87 C CA -0.331 58.477 59.018 -0.351 0.000 1.347 87 C CB 0.381 27.891 27.740 -0.384 0.000 1.846 87 C HN 1.024 nan 8.230 nan 0.000 0.473 88 D N 2.040 122.522 120.400 0.137 0.000 2.338 88 D HA 0.207 4.847 4.640 0.001 0.000 0.208 88 D C 0.078 176.628 176.300 0.417 0.000 0.997 88 D CA 0.760 54.907 54.000 0.245 0.000 0.880 88 D CB 0.563 41.485 40.800 0.202 0.000 0.980 88 D HN 0.377 nan 8.370 nan 0.000 0.509 89 V N 1.282 121.391 119.914 0.326 0.000 2.686 89 V HA 0.405 4.525 4.120 0.001 0.000 0.306 89 V C -1.440 174.630 176.094 -0.039 0.000 1.065 89 V CA -0.989 61.352 62.300 0.069 0.000 0.894 89 V CB 2.555 34.321 31.823 -0.096 0.000 1.004 89 V HN -0.044 nan 8.190 nan 0.000 0.424 90 L N 6.198 127.227 121.223 -0.324 0.000 2.356 90 L HA 0.786 5.127 4.340 0.001 0.000 0.277 90 L C -0.848 175.881 176.870 -0.234 0.000 0.996 90 L CA -0.113 54.549 54.840 -0.296 0.000 0.822 90 L CB 1.915 43.658 42.059 -0.527 0.000 1.256 90 L HN 0.426 nan 8.230 nan 0.000 0.413 91 V N 5.108 124.937 119.914 -0.141 0.000 2.334 91 V HA 0.451 4.572 4.120 0.001 0.000 0.281 91 V C -0.237 175.809 176.094 -0.079 0.000 1.016 91 V CA -0.705 61.528 62.300 -0.111 0.000 0.832 91 V CB 1.208 32.977 31.823 -0.089 0.000 0.999 91 V HN 0.716 nan 8.190 nan 0.000 0.439 92 N N 4.019 122.668 118.700 -0.084 0.000 2.555 92 N HA 0.130 4.871 4.740 0.001 0.000 0.244 92 N C 0.662 176.152 175.510 -0.035 0.000 1.114 92 N CA 0.100 53.113 53.050 -0.062 0.000 0.963 92 N CB 0.979 39.425 38.487 -0.068 0.000 1.276 92 N HN 0.798 nan 8.380 nan 0.000 0.510 93 N N 1.278 119.972 118.700 -0.010 0.000 2.460 93 N HA 0.071 4.811 4.740 0.001 0.000 0.193 93 N C 0.205 175.739 175.510 0.039 0.000 1.080 93 N CA -0.186 52.870 53.050 0.010 0.000 0.869 93 N CB 0.311 38.808 38.487 0.016 0.000 1.201 93 N HN 0.371 nan 8.380 nan 0.000 0.457 94 A N 0.288 123.145 122.820 0.062 0.000 2.561 94 A HA 0.408 4.728 4.320 0.001 0.000 0.234 94 A C 0.018 177.653 177.584 0.085 0.000 1.055 94 A CA 0.470 52.568 52.037 0.101 0.000 0.756 94 A CB -0.094 18.988 19.000 0.137 0.000 0.986 94 A HN 0.302 nan 8.150 nan 0.000 0.505 95 S N 0.829 116.599 115.700 0.117 0.000 2.582 95 S HA 0.557 5.028 4.470 0.001 0.000 0.287 95 S C -0.539 174.175 174.600 0.191 0.000 1.146 95 S CA 0.039 58.325 58.200 0.143 0.000 0.941 95 S CB 0.625 63.915 63.200 0.150 0.000 1.115 95 S HN 2.038 nan 8.310 nan 0.000 0.458 96 A N 3.656 126.594 122.820 0.198 0.000 2.354 96 A HA 0.815 5.136 4.320 0.001 0.000 0.269 96 A C -0.723 177.018 177.584 0.261 0.000 1.109 96 A CA -0.345 51.825 52.037 0.222 0.000 0.800 96 A CB 0.150 19.254 19.000 0.172 0.000 1.045 96 A HN 1.366 nan 8.150 nan 0.000 0.489 97 F N 3.440 123.412 119.950 0.036 0.000 2.787 97 F HA 0.565 5.092 4.527 0.000 0.000 0.340 97 F C -1.469 174.397 175.800 0.110 0.000 1.232 97 F CA -0.494 57.461 58.000 -0.074 0.000 1.051 97 F CB 1.112 39.992 39.000 -0.199 0.000 1.330 97 F HN 0.776 nan 8.300 nan 0.000 0.522 98 Y N 3.963 124.038 120.300 -0.376 0.000 2.662 98 Y HA 0.692 5.242 4.550 0.001 0.000 0.334 98 Y C -3.285 172.050 175.900 -0.942 0.000 1.185 98 Y CA -2.938 54.856 58.100 -0.509 0.000 1.074 98 Y CB 0.429 38.748 38.460 -0.235 0.000 1.330 98 Y HN 0.235 nan 8.280 nan 0.000 0.458 99 P HA 0.257 nan 4.420 nan 0.000 0.275 99 P C -0.416 176.657 177.300 -0.379 0.000 1.228 99 P CA -0.131 62.281 63.100 -1.147 0.000 0.786 99 P CB 1.264 32.452 31.700 -0.853 0.000 0.927 100 T N -1.198 113.173 114.554 -0.304 0.000 3.305 100 T HA 0.410 4.760 4.350 0.001 0.000 0.348 100 T C -2.753 171.896 174.700 -0.084 0.000 1.394 100 T CA -2.227 59.808 62.100 -0.108 0.000 1.549 100 T CB -0.069 68.765 68.868 -0.056 0.000 0.962 100 T HN 0.102 nan 8.240 nan 0.000 0.609 101 P HA 0.247 nan 4.420 nan 0.000 0.268 101 P C 0.950 178.238 177.300 -0.019 0.000 1.205 101 P CA -0.534 62.542 63.100 -0.041 0.000 0.771 101 P CB 0.881 32.559 31.700 -0.036 0.000 0.858 102 L N 1.294 122.513 121.223 -0.006 0.000 2.217 102 L HA 0.009 4.349 4.340 0.001 0.000 0.211 102 L C 0.708 177.577 176.870 -0.001 0.000 1.107 102 L CA 0.882 55.722 54.840 -0.001 0.000 0.783 102 L CB -0.057 42.006 42.059 0.006 0.000 0.919 102 L HN 0.154 nan 8.230 nan 0.000 0.442 103 V N -0.372 119.541 119.914 -0.001 0.000 2.604 103 V HA 0.274 4.394 4.120 0.001 0.000 0.305 103 V C -0.163 175.928 176.094 -0.004 0.000 1.043 103 V CA -0.832 61.468 62.300 -0.001 0.000 0.888 103 V CB 1.854 33.678 31.823 0.002 0.000 0.995 103 V HN 0.132 nan 8.190 nan 0.000 0.429 114 K N 2.155 122.513 120.400 -0.070 0.000 2.218 114 K HA 0.496 4.817 4.320 0.001 0.000 0.276 114 K C 0.772 177.361 176.600 -0.019 0.000 1.022 114 K CA -0.052 56.208 56.287 -0.045 0.000 0.946 114 K CB 1.209 33.670 32.500 -0.065 0.000 1.000 114 K HN 0.242 nan 8.250 nan 0.000 0.468 115 T N -1.813 112.739 114.554 -0.002 0.000 2.813 115 T HA 0.019 4.369 4.350 0.001 0.000 0.297 115 T C 1.563 176.275 174.700 0.019 0.000 1.036 115 T CA -0.558 61.545 62.100 0.005 0.000 1.044 115 T CB 0.920 69.792 68.868 0.007 0.000 0.993 115 T HN 0.412 nan 8.240 nan 0.000 0.535 116 V N 0.152 120.076 119.914 0.017 0.000 2.407 116 V HA -0.150 3.971 4.120 0.001 0.000 0.248 116 V C 2.490 178.602 176.094 0.029 0.000 1.055 116 V CA 1.752 64.066 62.300 0.024 0.000 1.049 116 V CB -1.164 30.667 31.823 0.013 0.000 0.662 116 V HN 0.946 nan 8.190 nan 0.000 0.455 117 E N 0.773 120.986 120.200 0.022 0.000 2.110 117 E HA -0.204 4.146 4.350 0.001 0.000 0.193 117 E C 2.113 178.733 176.600 0.033 0.000 0.988 117 E CA 1.968 58.381 56.400 0.022 0.000 0.804 117 E CB -1.290 28.419 29.700 0.015 0.000 0.745 117 E HN 0.611 nan 8.360 nan 0.000 0.458 118 T N 1.681 116.259 114.554 0.040 0.000 2.821 118 T HA -0.131 4.220 4.350 0.001 0.000 0.267 118 T C 1.968 176.727 174.700 0.100 0.000 1.046 118 T CA 1.544 63.679 62.100 0.058 0.000 1.139 118 T CB -0.120 68.776 68.868 0.048 0.000 0.871 118 T HN 0.267 nan 8.240 nan 0.000 0.454 119 Q N 0.308 120.179 119.800 0.117 0.000 2.084 119 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 119 Q C 2.572 178.627 176.000 0.092 0.000 0.978 119 Q CA 1.144 57.059 55.803 0.187 0.000 0.844 119 Q CB -0.436 28.413 28.738 0.187 0.000 0.898 119 Q HN 0.339 nan 8.270 nan 0.000 0.426 120 V N 1.155 121.100 119.914 0.052 0.000 2.287 120 V HA -0.315 3.805 4.120 0.001 0.000 0.248 120 V C 2.307 178.415 176.094 0.024 0.000 1.053 120 V CA 1.971 64.285 62.300 0.023 0.000 1.027 120 V CB -1.035 30.796 31.823 0.014 0.000 0.646 120 V HN 0.422 nan 8.190 nan 0.000 0.447 121 A N -0.583 122.259 122.820 0.035 0.000 1.902 121 A HA -0.239 4.082 4.320 0.001 0.000 0.217 121 A C 2.187 179.793 177.584 0.037 0.000 1.181 121 A CA 1.948 54.003 52.037 0.030 0.000 0.623 121 A CB -0.437 18.582 19.000 0.032 0.000 0.818 121 A HN 0.645 nan 8.150 nan 0.000 0.443 122 E N -0.384 119.858 120.200 0.069 0.000 2.046 122 E HA -0.078 4.272 4.350 0.001 0.000 0.190 122 E C 2.010 178.639 176.600 0.048 0.000 0.982 122 E CA 1.097 57.549 56.400 0.087 0.000 0.800 122 E CB -0.229 29.589 29.700 0.197 0.000 0.756 122 E HN 0.596 nan 8.360 nan 0.000 0.449 123 L N 0.693 121.918 121.223 0.004 0.000 2.072 123 L HA -0.119 4.222 4.340 0.001 0.000 0.205 123 L C 2.284 179.148 176.870 -0.009 0.000 1.079 123 L CA 0.447 55.266 54.840 -0.036 0.000 0.752 123 L CB -0.134 41.853 42.059 -0.120 0.000 0.906 123 L HN 0.181 nan 8.230 nan 0.000 0.436 124 I N -0.214 120.349 120.570 -0.011 0.000 2.500 124 I HA -0.055 4.116 4.170 0.001 0.000 0.252 124 I C 2.585 178.697 176.117 -0.008 0.000 1.142 124 I CA 1.274 62.563 61.300 -0.017 0.000 1.451 124 I CB -1.874 36.114 38.000 -0.020 0.000 1.093 124 I HN 0.184 nan 8.210 nan 0.000 0.430 125 G N 1.434 110.236 108.800 0.003 0.000 2.433 125 G HA2 -0.270 3.690 3.960 0.001 0.000 0.216 125 G HA3 -0.270 3.690 3.960 0.001 0.000 0.216 125 G C 1.750 176.653 174.900 0.004 0.000 1.186 125 G CA 1.811 46.914 45.100 0.005 0.000 0.779 125 G HN 0.450 nan 8.290 nan 0.000 0.543 126 T N -0.771 113.789 114.554 0.010 0.000 2.777 126 T HA -0.089 4.261 4.350 0.001 0.000 0.266 126 T C 2.049 176.757 174.700 0.014 0.000 1.040 126 T CA 1.419 63.527 62.100 0.014 0.000 1.141 126 T CB -0.300 68.597 68.868 0.048 0.000 0.868 126 T HN 0.199 nan 8.240 nan 0.000 0.444 127 N N 1.285 119.992 118.700 0.012 0.000 2.446 127 N HA 0.263 5.003 4.740 0.001 0.000 0.179 127 N C 1.600 177.095 175.510 -0.025 0.000 1.054 127 N CA 1.087 54.130 53.050 -0.012 0.000 0.905 127 N CB 0.200 38.656 38.487 -0.052 0.000 0.973 127 N HN 0.677 nan 8.380 nan 0.000 0.448 128 A N -0.065 122.748 122.820 -0.011 0.000 1.786 128 A HA 0.295 4.616 4.320 0.001 0.000 0.208 128 A C 1.844 179.453 177.584 0.042 0.000 1.787 128 A CA -0.213 51.824 52.037 -0.001 0.000 1.125 128 A CB -0.151 18.833 19.000 -0.026 0.000 1.082 128 A HN -0.004 nan 8.150 nan 0.000 0.534 129 I N 0.902 121.493 120.570 0.035 0.000 2.252 129 I HA -0.162 4.008 4.170 0.001 0.000 0.245 129 I C 2.885 179.080 176.117 0.130 0.000 1.102 129 I CA 1.220 62.572 61.300 0.087 0.000 1.385 129 I CB -0.227 37.800 38.000 0.045 0.000 1.064 129 I HN 0.359 nan 8.210 nan 0.000 0.414 130 A N 1.266 124.117 122.820 0.052 0.000 1.877 130 A HA -0.099 4.222 4.320 0.001 0.000 0.216 130 A C 0.063 177.651 177.584 0.006 0.000 1.186 130 A CA 1.638 53.682 52.037 0.012 0.000 0.620 130 A CB -1.891 17.086 19.000 -0.038 0.000 0.822 130 A HN 0.243 nan 8.150 nan 0.000 0.443 131 P HA -0.187 nan 4.420 nan 0.000 0.216 131 P C 1.478 178.796 177.300 0.031 0.000 1.153 131 P CA 1.258 64.359 63.100 0.001 0.000 0.858 131 P CB -0.165 31.538 31.700 0.005 0.000 0.789 132 F N 0.099 120.025 119.950 -0.041 0.000 2.102 132 F HA -0.168 4.360 4.527 0.002 0.000 0.298 132 F C 1.900 177.688 175.800 -0.021 0.000 1.105 132 F CA 1.563 59.546 58.000 -0.029 0.000 1.239 132 F CB -1.000 37.985 39.000 -0.025 0.000 0.991 132 F HN -0.249 nan 8.300 nan 0.000 0.474 133 L N -0.202 120.922 121.223 -0.164 0.000 2.093 133 L HA -0.186 4.155 4.340 0.001 0.000 0.208 133 L C 2.487 179.241 176.870 -0.194 0.000 1.085 133 L CA 0.964 55.652 54.840 -0.254 0.000 0.755 133 L CB -0.733 41.305 42.059 -0.036 0.000 0.904 133 L HN 0.222 nan 8.230 nan 0.000 0.435 134 L N -0.833 120.322 121.223 -0.114 0.000 2.083 134 L HA -0.204 4.137 4.340 0.001 0.000 0.209 134 L C 2.613 179.450 176.870 -0.054 0.000 1.083 134 L CA 1.425 56.224 54.840 -0.068 0.000 0.752 134 L CB -0.824 41.195 42.059 -0.067 0.000 0.899 134 L HN 0.243 nan 8.230 nan 0.000 0.433 135 T N -0.482 114.000 114.554 -0.119 0.000 2.708 135 T HA -0.269 4.081 4.350 0.001 0.000 0.266 135 T C 1.846 176.492 174.700 -0.090 0.000 1.037 135 T CA 1.634 63.674 62.100 -0.100 0.000 1.146 135 T CB -0.186 68.609 68.868 -0.121 0.000 0.865 135 T HN 0.274 nan 8.240 nan 0.000 0.435 136 M N 0.954 120.393 119.600 -0.267 0.000 2.065 136 M HA -0.162 4.319 4.480 0.001 0.000 0.259 136 M C 2.364 178.587 176.300 -0.128 0.000 1.069 136 M CA 1.702 56.846 55.300 -0.261 0.000 1.110 136 M CB -0.208 32.128 32.600 -0.440 0.000 1.328 136 M HN 0.124 nan 8.290 nan 0.000 0.405 137 S N 0.115 115.760 115.700 -0.091 0.000 2.368 137 S HA -0.145 4.326 4.470 0.001 0.000 0.224 137 S C 1.508 176.127 174.600 0.032 0.000 1.029 137 S CA 1.421 59.598 58.200 -0.039 0.000 0.988 137 S CB -0.611 62.577 63.200 -0.019 0.000 0.838 137 S HN 0.607 nan 8.310 nan 0.000 0.462 138 F N 2.560 122.481 119.950 -0.048 0.000 2.095 138 F HA -0.185 4.343 4.527 0.001 0.000 0.298 138 F C 2.327 178.117 175.800 -0.017 0.000 1.104 138 F CA 1.349 59.357 58.000 0.012 0.000 1.232 138 F CB -0.629 38.368 39.000 -0.005 0.000 0.987 138 F HN 0.185 nan 8.300 nan 0.000 0.475 139 A N -0.189 122.691 122.820 0.101 0.000 1.898 139 A HA -0.208 4.113 4.320 0.001 0.000 0.216 139 A C 2.116 179.577 177.584 -0.205 0.000 1.181 139 A CA 1.706 53.697 52.037 -0.077 0.000 0.620 139 A CB -0.861 18.083 19.000 -0.093 0.000 0.819 139 A HN 0.614 nan 8.150 nan 0.000 0.442 140 Q N -1.008 118.690 119.800 -0.170 0.000 2.167 140 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 140 Q C 1.900 177.781 176.000 -0.199 0.000 0.970 140 Q CA 0.838 56.533 55.803 -0.181 0.000 0.855 140 Q CB -0.055 28.595 28.738 -0.146 0.000 0.911 140 Q HN 0.380 nan 8.270 nan 0.000 0.438 141 R N 0.306 120.669 120.500 -0.228 0.000 2.299 141 R HA 0.065 4.406 4.340 0.001 0.000 0.197 141 R C 0.627 176.763 176.300 -0.274 0.000 0.971 141 R CA 0.342 56.234 56.100 -0.346 0.000 1.030 141 R CB 0.093 30.090 30.300 -0.504 0.000 0.932 141 R HN 0.310 nan 8.270 nan 0.000 0.477 153 N N 1.747 120.476 118.700 0.049 0.000 2.725 153 N HA 0.354 5.095 4.740 0.001 0.000 0.248 153 N C -1.459 174.113 175.510 0.103 0.000 1.402 153 N CA -0.355 52.732 53.050 0.062 0.000 0.766 153 N CB 0.318 38.833 38.487 0.046 0.000 1.223 153 N HN 0.738 nan 8.380 nan 0.000 0.515 154 L N 1.497 122.795 121.223 0.125 0.000 2.305 154 L HA 0.570 4.911 4.340 0.001 0.000 0.281 154 L C 0.502 177.474 176.870 0.170 0.000 1.085 154 L CA -0.340 54.628 54.840 0.212 0.000 0.813 154 L CB 1.052 43.256 42.059 0.242 0.000 1.157 154 L HN 0.546 nan 8.230 nan 0.000 0.436 155 S N 3.408 119.190 115.700 0.136 0.000 2.588 155 S HA 0.722 5.193 4.470 0.001 0.000 0.269 155 S C -1.059 173.421 174.600 -0.200 0.000 1.157 155 S CA -0.911 57.280 58.200 -0.016 0.000 0.824 155 S CB 1.663 64.842 63.200 -0.034 0.000 1.126 155 S HN 0.409 nan 8.310 nan 0.000 0.464 156 I N 1.399 121.829 120.570 -0.234 0.000 2.509 156 I HA 0.618 4.788 4.170 0.001 0.000 0.293 156 I C -1.153 174.857 176.117 -0.178 0.000 1.020 156 I CA -1.164 59.953 61.300 -0.305 0.000 1.088 156 I CB 2.211 40.005 38.000 -0.344 0.000 1.267 156 I HN 0.509 nan 8.210 nan 0.000 0.430 157 V N 5.026 124.842 119.914 -0.164 0.000 2.444 157 V HA 0.389 4.510 4.120 0.001 0.000 0.294 157 V C -0.482 175.554 176.094 -0.097 0.000 1.022 157 V CA -0.797 61.437 62.300 -0.110 0.000 0.850 157 V CB 1.691 33.458 31.823 -0.094 0.000 0.992 157 V HN 0.622 nan 8.190 nan 0.000 0.426 158 N N 4.415 123.070 118.700 -0.075 0.000 2.419 158 N HA 0.419 5.159 4.740 0.001 0.000 0.277 158 N C -0.802 174.679 175.510 -0.050 0.000 1.006 158 N CA -0.570 52.443 53.050 -0.062 0.000 0.923 158 N CB 2.111 40.565 38.487 -0.056 0.000 1.140 158 N HN 0.426 nan 8.380 nan 0.000 0.488 159 L N 2.672 123.869 121.223 -0.043 0.000 2.342 159 L HA 0.234 4.574 4.340 0.001 0.000 0.285 159 L C 0.705 177.551 176.870 -0.039 0.000 1.095 159 L CA -0.038 54.780 54.840 -0.036 0.000 0.843 159 L CB -0.311 41.731 42.059 -0.027 0.000 1.201 159 L HN 0.549 nan 8.230 nan 0.000 0.445 160 C N 2.522 121.794 119.300 -0.047 0.000 1.860 160 C HA 0.525 4.985 4.460 0.001 0.000 0.305 160 C C 0.453 175.409 174.990 -0.056 0.000 2.992 160 C CA -0.424 58.556 59.018 -0.063 0.000 1.874 160 C CB 1.512 29.210 27.740 -0.070 0.000 2.420 160 C HN 0.775 nan 8.230 nan 0.000 0.313 161 D N -1.348 119.012 120.400 -0.067 0.000 2.738 161 D HA 0.368 5.008 4.640 0.001 0.000 0.218 161 D C 0.114 176.383 176.300 -0.051 0.000 1.345 161 D CA -0.116 53.857 54.000 -0.045 0.000 0.943 161 D CB 1.547 42.348 40.800 0.002 0.000 1.514 161 D HN 0.523 nan 8.370 nan 0.000 0.585 162 A N 3.800 126.597 122.820 -0.038 0.000 2.125 162 A HA -0.083 4.237 4.320 0.001 0.000 0.219 162 A C 1.509 179.089 177.584 -0.007 0.000 1.156 162 A CA 0.930 52.952 52.037 -0.025 0.000 0.671 162 A CB -0.171 18.821 19.000 -0.014 0.000 0.794 162 A HN 0.556 nan 8.150 nan 0.000 0.459 163 M N 0.469 120.072 119.600 0.006 0.000 2.493 163 M HA 0.071 4.551 4.480 0.001 0.000 0.244 163 M C 1.658 177.990 176.300 0.054 0.000 1.182 163 M CA 0.211 55.538 55.300 0.045 0.000 0.981 163 M CB -0.576 32.065 32.600 0.068 0.000 1.551 163 M HN 0.380 nan 8.290 nan 0.000 0.476 164 V N -1.513 118.395 119.914 -0.011 0.000 2.568 164 V HA -0.187 3.934 4.120 0.001 0.000 0.253 164 V C 1.203 177.366 176.094 0.116 0.000 1.072 164 V CA 1.858 64.128 62.300 -0.050 0.000 1.084 164 V CB -0.667 30.908 31.823 -0.412 0.000 0.676 164 V HN 0.290 nan 8.190 nan 0.000 0.469 165 D N -0.234 120.221 120.400 0.092 0.000 2.349 165 D HA 0.134 4.775 4.640 0.001 0.000 0.214 165 D C 0.766 177.138 176.300 0.120 0.000 1.063 165 D CA 0.408 54.493 54.000 0.142 0.000 0.847 165 D CB 0.408 41.269 40.800 0.101 0.000 0.933 165 D HN 0.634 nan 8.370 nan 0.000 0.513 166 Q N 0.974 120.844 119.800 0.116 0.000 3.048 166 Q HA 0.210 4.550 4.340 0.001 0.000 0.337 166 Q C -2.493 173.593 176.000 0.144 0.000 0.845 166 Q CA -1.236 54.638 55.803 0.118 0.000 0.942 166 Q CB 2.287 31.088 28.738 0.105 0.000 1.454 166 Q HN 0.070 nan 8.270 nan 0.000 0.392 167 P HA 0.103 nan 4.420 nan 0.000 0.274 167 P C -0.209 177.195 177.300 0.174 0.000 1.246 167 P CA -0.411 62.795 63.100 0.177 0.000 0.795 167 P CB 0.958 32.784 31.700 0.210 0.000 1.006 168 C N 1.877 121.248 119.300 0.118 0.000 2.642 168 C HA 0.130 4.590 4.460 0.001 0.000 0.420 168 C C 1.253 176.398 174.990 0.259 0.000 1.349 168 C CA -0.225 58.850 59.018 0.096 0.000 1.821 168 C CB -1.262 26.249 27.740 -0.382 0.000 2.637 168 C HN 0.590 nan 8.230 nan 0.000 0.605 169 M N 3.995 123.758 119.600 0.271 0.000 2.260 169 M HA 0.369 4.849 4.480 0.001 0.000 0.348 169 M C 0.935 177.438 176.300 0.338 0.000 1.342 169 M CA 1.238 56.690 55.300 0.253 0.000 1.040 169 M CB -0.448 32.263 32.600 0.186 0.000 1.810 169 M HN 1.214 nan 8.290 nan 0.000 0.453 170 A N 4.098 127.049 122.820 0.218 0.000 2.945 170 A HA -0.208 4.113 4.320 0.001 0.000 0.251 170 A C 0.117 177.704 177.584 0.005 0.000 1.355 170 A CA 1.152 53.245 52.037 0.093 0.000 0.905 170 A CB -2.728 16.281 19.000 0.016 0.000 1.104 170 A HN 0.788 nan 8.150 nan 0.000 0.733 171 F N 0.992 120.964 119.950 0.036 0.000 2.963 171 F HA 0.252 4.778 4.527 -0.000 0.000 0.321 171 F C 1.832 177.691 175.800 0.098 0.000 1.234 171 F CA 0.532 58.556 58.000 0.040 0.000 1.296 171 F CB 0.208 39.240 39.000 0.053 0.000 0.981 171 F HN 0.400 nan 8.300 nan 0.000 0.507 172 S N -0.537 115.254 115.700 0.151 0.000 2.356 172 S HA -0.211 4.260 4.470 0.001 0.000 0.223 172 S C 1.999 176.651 174.600 0.088 0.000 1.032 172 S CA 1.134 59.400 58.200 0.109 0.000 1.005 172 S CB -0.563 62.669 63.200 0.052 0.000 0.867 172 S HN 0.488 nan 8.310 nan 0.000 0.449 173 L N -0.214 121.040 121.223 0.052 0.000 2.056 173 L HA -0.055 4.286 4.340 0.001 0.000 0.207 173 L C 2.678 179.574 176.870 0.044 0.000 1.078 173 L CA 1.864 56.716 54.840 0.021 0.000 0.749 173 L CB -0.677 41.371 42.059 -0.017 0.000 0.901 173 L HN 0.371 nan 8.230 nan 0.000 0.433 174 Y N 0.864 121.166 120.300 0.003 0.000 2.128 174 Y HA -0.343 4.207 4.550 0.001 0.000 0.284 174 Y C 2.480 178.455 175.900 0.124 0.000 1.154 174 Y CA 2.190 60.335 58.100 0.075 0.000 1.149 174 Y CB -0.470 38.116 38.460 0.209 0.000 0.976 174 Y HN 0.221 nan 8.280 nan 0.000 0.505 175 N N -0.322 118.417 118.700 0.065 0.000 2.188 175 N HA -0.202 4.539 4.740 0.001 0.000 0.184 175 N C 1.844 177.379 175.510 0.042 0.000 1.018 175 N CA 1.484 54.552 53.050 0.030 0.000 0.858 175 N CB -0.158 38.460 38.487 0.217 0.000 0.989 175 N HN 0.458 nan 8.380 nan 0.000 0.426 176 M N 0.254 119.862 119.600 0.014 0.000 2.080 176 M HA -0.107 4.373 4.480 0.001 0.000 0.260 176 M C 2.355 178.639 176.300 -0.026 0.000 1.068 176 M CA 1.834 57.130 55.300 -0.006 0.000 1.109 176 M CB -0.586 32.000 32.600 -0.023 0.000 1.342 176 M HN 0.221 nan 8.290 nan 0.000 0.405 177 G N 0.393 109.138 108.800 -0.092 0.000 2.446 177 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 177 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 177 G C 1.681 176.493 174.900 -0.147 0.000 1.168 177 G CA 0.817 45.847 45.100 -0.116 0.000 0.771 177 G HN 0.239 nan 8.290 nan 0.000 0.551 178 K N 0.123 120.362 120.400 -0.267 0.000 2.097 178 K HA -0.010 4.310 4.320 0.001 0.000 0.205 178 K C 2.081 178.591 176.600 -0.150 0.000 1.050 178 K CA 0.686 56.822 56.287 -0.252 0.000 0.938 178 K CB -0.594 31.670 32.500 -0.393 0.000 0.718 178 K HN 0.444 nan 8.250 nan 0.000 0.442 179 H N 0.418 119.414 119.070 -0.124 0.000 2.353 179 H HA -0.043 4.514 4.556 0.002 0.000 0.300 179 H C 1.916 177.205 175.328 -0.064 0.000 1.090 179 H CA 1.490 57.494 56.048 -0.074 0.000 1.327 179 H CB 0.166 29.895 29.762 -0.055 0.000 1.383 179 H HN 0.188 nan 8.280 nan 0.000 0.508 180 A N 1.079 123.930 122.820 0.052 0.000 1.940 180 A HA -0.157 4.164 4.320 0.001 0.000 0.219 180 A C 2.463 180.039 177.584 -0.014 0.000 1.176 180 A CA 1.260 53.298 52.037 0.002 0.000 0.631 180 A CB -0.707 18.277 19.000 -0.025 0.000 0.814 180 A HN 0.288 nan 8.150 nan 0.000 0.446 181 L N -0.170 121.033 121.223 -0.034 0.000 2.093 181 L HA -0.090 4.250 4.340 0.001 0.000 0.208 181 L C 2.381 179.229 176.870 -0.036 0.000 1.085 181 L CA 1.636 56.455 54.840 -0.036 0.000 0.755 181 L CB -0.436 41.588 42.059 -0.059 0.000 0.904 181 L HN 0.164 nan 8.230 nan 0.000 0.435 182 V N -0.114 119.769 119.914 -0.051 0.000 2.295 182 V HA -0.232 3.888 4.120 0.001 0.000 0.246 182 V C 2.616 178.701 176.094 -0.015 0.000 1.049 182 V CA 1.845 64.118 62.300 -0.045 0.000 1.024 182 V CB -1.657 30.121 31.823 -0.075 0.000 0.648 182 V HN 0.608 nan 8.190 nan 0.000 0.447 183 G N -0.114 108.686 108.800 -0.000 0.000 2.440 183 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 183 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 183 G C 1.594 176.501 174.900 0.012 0.000 1.154 183 G CA 1.248 46.353 45.100 0.008 0.000 0.767 183 G HN 0.445 nan 8.290 nan 0.000 0.552 184 L N 1.023 122.255 121.223 0.016 0.000 2.017 184 L HA -0.029 4.312 4.340 0.001 0.000 0.208 184 L C 2.907 179.795 176.870 0.029 0.000 1.073 184 L CA 2.700 57.567 54.840 0.045 0.000 0.745 184 L CB -1.074 41.025 42.059 0.066 0.000 0.894 184 L HN 0.198 nan 8.230 nan 0.000 0.432 185 T N -0.541 114.015 114.554 0.005 0.000 2.684 185 T HA -0.256 4.094 4.350 0.001 0.000 0.267 185 T C 1.810 176.509 174.700 -0.002 0.000 1.036 185 T CA 2.037 64.132 62.100 -0.009 0.000 1.148 185 T CB -0.248 68.606 68.868 -0.023 0.000 0.863 185 T HN 0.512 nan 8.240 nan 0.000 0.436 186 Q N 0.527 120.328 119.800 0.002 0.000 2.016 186 Q HA -0.031 4.310 4.340 0.001 0.000 0.200 186 Q C 2.833 178.841 176.000 0.015 0.000 0.978 186 Q CA 1.434 57.240 55.803 0.005 0.000 0.833 186 Q CB -0.218 28.523 28.738 0.005 0.000 0.895 186 Q HN 0.360 nan 8.270 nan 0.000 0.427 187 S N 0.687 116.402 115.700 0.025 0.000 2.368 187 S HA -0.156 4.314 4.470 0.001 0.000 0.225 187 S C 2.035 176.665 174.600 0.049 0.000 1.030 187 S CA 1.107 59.330 58.200 0.038 0.000 0.999 187 S CB -0.272 62.957 63.200 0.048 0.000 0.844 187 S HN 0.493 nan 8.310 nan 0.000 0.459 188 A N 1.309 124.159 122.820 0.050 0.000 1.929 188 A HA 0.247 4.568 4.320 0.001 0.000 0.216 188 A C 2.317 179.923 177.584 0.037 0.000 1.176 188 A CA 1.469 53.535 52.037 0.049 0.000 0.628 188 A CB -0.959 18.062 19.000 0.035 0.000 0.816 188 A HN 0.490 nan 8.150 nan 0.000 0.444 189 A N -0.166 122.665 122.820 0.019 0.000 1.883 189 A HA -0.095 4.226 4.320 0.001 0.000 0.217 189 A C 2.139 179.733 177.584 0.016 0.000 1.186 189 A CA 1.815 53.857 52.037 0.008 0.000 0.624 189 A CB -0.689 18.304 19.000 -0.011 0.000 0.822 189 A HN 0.674 nan 8.150 nan 0.000 0.444 190 L N -0.134 121.100 121.223 0.019 0.000 1.994 190 L HA -0.161 4.180 4.340 0.001 0.000 0.208 190 L C 2.335 179.232 176.870 0.044 0.000 1.071 190 L CA 2.792 57.644 54.840 0.020 0.000 0.745 190 L CB -0.547 41.525 42.059 0.021 0.000 0.892 190 L HN 0.608 nan 8.230 nan 0.000 0.431 191 E N -1.034 119.207 120.200 0.068 0.000 2.158 191 E HA -0.123 4.228 4.350 0.001 0.000 0.191 191 E C 2.008 178.719 176.600 0.184 0.000 0.982 191 E CA 0.730 57.194 56.400 0.108 0.000 0.823 191 E CB -0.029 29.733 29.700 0.102 0.000 0.766 191 E HN 0.588 nan 8.360 nan 0.000 0.468 192 L N -0.024 121.297 121.223 0.164 0.000 2.567 192 L HA 0.221 4.561 4.340 0.001 0.000 0.225 192 L C 2.368 179.375 176.870 0.229 0.000 1.119 192 L CA 0.279 55.272 54.840 0.256 0.000 0.871 192 L CB -0.045 42.104 42.059 0.151 0.000 1.036 192 L HN 0.135 nan 8.230 nan 0.000 0.459 193 A N 1.598 124.484 122.820 0.110 0.000 1.917 193 A HA -0.147 4.174 4.320 0.001 0.000 0.219 193 A C -0.095 177.498 177.584 0.014 0.000 1.182 193 A CA 1.737 53.799 52.037 0.042 0.000 0.633 193 A CB -1.720 17.274 19.000 -0.009 0.000 0.819 193 A HN 0.291 nan 8.150 nan 0.000 0.448 194 P HA -0.096 nan 4.420 nan 0.000 0.225 194 P C 0.293 177.418 177.300 -0.291 0.000 1.148 194 P CA 0.945 63.922 63.100 -0.205 0.000 0.779 194 P CB -0.218 31.282 31.700 -0.333 0.000 0.780 195 Y N -1.303 119.006 120.300 0.016 0.000 2.466 195 Y HA 0.369 4.919 4.550 0.000 0.000 0.272 195 Y C 1.861 177.778 175.900 0.028 0.000 1.169 195 Y CA 0.356 58.468 58.100 0.020 0.000 1.285 195 Y CB -0.459 38.016 38.460 0.026 0.000 1.078 195 Y HN -0.008 nan 8.280 nan 0.000 0.523 196 G N 1.131 110.007 108.800 0.126 0.000 2.153 196 G HA2 -0.309 3.651 3.960 0.001 0.000 0.252 196 G HA3 -0.309 3.651 3.960 0.001 0.000 0.252 196 G C -0.044 174.925 174.900 0.116 0.000 0.994 196 G CA 0.088 45.245 45.100 0.094 0.000 0.698 196 G HN 0.360 nan 8.290 nan 0.000 0.521 197 I N 1.043 121.704 120.570 0.153 0.000 2.312 197 I HA 0.376 4.546 4.170 0.001 0.000 0.290 197 I C 0.948 177.117 176.117 0.087 0.000 1.008 197 I CA -0.763 60.632 61.300 0.159 0.000 1.226 197 I CB 0.908 39.048 38.000 0.233 0.000 1.371 197 I HN 0.027 nan 8.210 nan 0.000 0.468 198 R N 4.884 125.411 120.500 0.045 0.000 2.459 198 R HA 0.678 5.018 4.340 0.001 0.000 0.281 198 R C -1.023 175.260 176.300 -0.029 0.000 1.050 198 R CA -0.679 55.418 56.100 -0.005 0.000 1.055 198 R CB 1.676 31.960 30.300 -0.027 0.000 1.045 198 R HN 0.337 nan 8.270 nan 0.000 0.495 199 V N 3.138 123.029 119.914 -0.038 0.000 2.524 199 V HA 0.359 4.480 4.120 0.001 0.000 0.297 199 V C -0.603 175.462 176.094 -0.048 0.000 1.035 199 V CA -0.898 61.369 62.300 -0.054 0.000 0.867 199 V CB 1.504 33.303 31.823 -0.039 0.000 1.004 199 V HN 0.805 nan 8.190 nan 0.000 0.426 200 N N 2.063 120.729 118.700 -0.057 0.000 2.697 200 N HA 0.784 5.525 4.740 0.001 0.000 0.272 200 N C -0.360 175.125 175.510 -0.041 0.000 1.381 200 N CA -0.381 52.645 53.050 -0.041 0.000 0.797 200 N CB 2.885 41.349 38.487 -0.037 0.000 1.523 200 N HN 0.805 nan 8.380 nan 0.000 0.518 201 G N -0.583 108.201 108.800 -0.026 0.000 2.619 201 G HA2 0.605 4.566 3.960 0.001 0.000 0.296 201 G HA3 0.605 4.566 3.960 0.001 0.000 0.296 201 G C -1.473 173.419 174.900 -0.013 0.000 1.334 201 G CA -0.325 44.758 45.100 -0.028 0.000 0.934 201 G HN 0.248 nan 8.290 nan 0.000 0.476 202 V N 0.334 120.237 119.914 -0.019 0.000 2.487 202 V HA 0.710 4.831 4.120 0.001 0.000 0.298 202 V C 0.064 176.143 176.094 -0.025 0.000 1.028 202 V CA -0.707 61.586 62.300 -0.011 0.000 0.860 202 V CB 1.578 33.398 31.823 -0.006 0.000 0.991 202 V HN 1.188 nan 8.190 nan 0.000 0.427 203 A N 7.189 129.994 122.820 -0.025 0.000 2.399 203 A HA 0.829 5.150 4.320 0.001 0.000 0.327 203 A C -2.772 174.790 177.584 -0.036 0.000 1.367 203 A CA -1.636 50.380 52.037 -0.035 0.000 0.842 203 A CB 0.610 19.588 19.000 -0.037 0.000 1.142 203 A HN 0.593 nan 8.150 nan 0.000 0.495 204 P HA 0.275 nan 4.420 nan 0.000 0.272 204 P C 0.992 178.255 177.300 -0.062 0.000 1.230 204 P CA 0.241 63.307 63.100 -0.056 0.000 0.788 204 P CB 1.241 32.895 31.700 -0.077 0.000 0.949 205 G N 0.563 109.330 108.800 -0.054 0.000 2.600 205 G HA2 0.308 4.269 3.960 0.001 0.000 0.225 205 G HA3 0.308 4.269 3.960 0.001 0.000 0.225 205 G C -0.257 174.581 174.900 -0.103 0.000 1.623 205 G CA 0.184 45.257 45.100 -0.046 0.000 0.903 205 G HN 0.532 nan 8.290 nan 0.000 0.574 206 V N -1.752 118.119 119.914 -0.072 0.000 2.495 206 V HA 0.782 4.902 4.120 0.001 0.000 0.298 206 V C -0.694 175.350 176.094 -0.084 0.000 1.031 206 V CA -0.713 61.514 62.300 -0.121 0.000 0.871 206 V CB 1.400 33.177 31.823 -0.076 0.000 0.988 206 V HN 0.488 nan 8.190 nan 0.000 0.432 207 S N 4.090 119.721 115.700 -0.114 0.000 2.546 207 S HA 0.624 5.094 4.470 0.001 0.000 0.272 207 S C -0.642 173.909 174.600 -0.082 0.000 1.140 207 S CA -0.496 57.656 58.200 -0.080 0.000 0.920 207 S CB 1.268 64.422 63.200 -0.078 0.000 1.083 207 S HN 2.123 nan 8.310 nan 0.000 0.476 208 L N 4.346 125.538 121.223 -0.052 0.000 3.895 208 L HA -0.146 4.195 4.340 0.001 0.000 0.511 208 L C -0.935 175.904 176.870 -0.051 0.000 1.222 208 L CA 0.708 55.523 54.840 -0.042 0.000 0.739 208 L CB -1.064 40.972 42.059 -0.039 0.000 1.425 208 L HN 0.712 nan 8.230 nan 0.000 0.817 209 L N 3.881 125.076 121.223 -0.047 0.000 2.499 209 L HA 0.238 4.579 4.340 0.001 0.000 0.273 209 L C -1.346 175.508 176.870 -0.026 0.000 1.195 209 L CA -1.373 53.437 54.840 -0.051 0.000 0.882 209 L CB -0.070 41.971 42.059 -0.031 0.000 1.133 209 L HN 0.335 nan 8.230 nan 0.000 0.483 210 P HA 0.085 nan 4.420 nan 0.000 0.277 210 P C 0.936 178.242 177.300 0.010 0.000 1.240 210 P CA -0.535 62.563 63.100 -0.004 0.000 0.798 210 P CB 1.350 33.052 31.700 0.004 0.000 0.979 211 V N 1.895 121.816 119.914 0.011 0.000 2.324 211 V HA -0.315 3.806 4.120 0.001 0.000 0.250 211 V C 2.626 178.733 176.094 0.023 0.000 1.060 211 V CA 2.848 65.157 62.300 0.016 0.000 1.042 211 V CB -1.708 30.122 31.823 0.012 0.000 0.650 211 V HN 0.710 nan 8.190 nan 0.000 0.450 212 A N -0.831 122.005 122.820 0.026 0.000 1.917 212 A HA -0.196 4.125 4.320 0.001 0.000 0.219 212 A C 1.568 179.177 177.584 0.043 0.000 1.182 212 A CA 1.437 53.494 52.037 0.033 0.000 0.633 212 A CB -0.439 18.585 19.000 0.039 0.000 0.819 212 A HN 0.528 nan 8.150 nan 0.000 0.448 213 M N 0.680 120.308 119.600 0.047 0.000 2.248 213 M HA 0.224 4.704 4.480 0.001 0.000 0.343 213 M C 0.787 177.122 176.300 0.057 0.000 1.243 213 M CA 0.285 55.620 55.300 0.058 0.000 1.025 213 M CB 0.242 32.869 32.600 0.045 0.000 1.759 213 M HN 0.354 nan 8.290 nan 0.000 0.452 214 G N 3.217 112.058 108.800 0.068 0.000 2.491 214 G HA2 0.046 4.006 3.960 0.001 0.000 0.242 214 G HA3 0.046 4.006 3.960 0.001 0.000 0.242 214 G C 0.525 175.463 174.900 0.063 0.000 1.266 214 G CA -0.558 44.578 45.100 0.061 0.000 0.844 214 G HN 0.880 nan 8.290 nan 0.000 0.571 215 E N 0.989 121.218 120.200 0.049 0.000 2.118 215 E HA -0.152 4.198 4.350 0.001 0.000 0.195 215 E C 2.128 178.762 176.600 0.057 0.000 0.992 215 E CA 1.222 57.650 56.400 0.047 0.000 0.804 215 E CB 0.007 29.727 29.700 0.034 0.000 0.741 215 E HN 0.752 nan 8.360 nan 0.000 0.458 216 E N 1.013 121.246 120.200 0.056 0.000 2.051 216 E HA -0.165 4.185 4.350 0.001 0.000 0.192 216 E C 1.905 178.553 176.600 0.080 0.000 0.991 216 E CA 1.124 57.556 56.400 0.054 0.000 0.799 216 E CB 0.078 29.804 29.700 0.044 0.000 0.748 216 E HN 0.112 nan 8.360 nan 0.000 0.449 217 E N 0.660 120.930 120.200 0.115 0.000 2.077 217 E HA -0.184 4.167 4.350 0.001 0.000 0.193 217 E C 2.043 178.809 176.600 0.277 0.000 0.989 217 E CA 1.024 57.547 56.400 0.204 0.000 0.800 217 E CB -0.213 29.622 29.700 0.225 0.000 0.746 217 E HN 0.314 nan 8.360 nan 0.000 0.452 218 K N 0.718 121.227 120.400 0.182 0.000 2.044 218 K HA -0.180 4.140 4.320 0.001 0.000 0.210 218 K C 1.842 178.534 176.600 0.154 0.000 1.049 218 K CA 1.689 58.072 56.287 0.160 0.000 0.927 218 K CB -0.143 32.408 32.500 0.086 0.000 0.713 218 K HN 0.028 nan 8.250 nan 0.000 0.443 219 D N 0.472 120.933 120.400 0.100 0.000 2.117 219 D HA -0.155 4.485 4.640 0.001 0.000 0.197 219 D C 1.738 178.069 176.300 0.051 0.000 0.987 219 D CA 1.125 55.164 54.000 0.064 0.000 0.829 219 D CB -0.055 40.768 40.800 0.038 0.000 0.961 219 D HN 0.161 nan 8.370 nan 0.000 0.460 220 K N -0.582 119.842 120.400 0.040 0.000 2.057 220 K HA -0.147 4.173 4.320 0.001 0.000 0.207 220 K C 1.975 178.500 176.600 -0.125 0.000 1.049 220 K CA 1.031 57.277 56.287 -0.068 0.000 0.931 220 K CB -0.171 32.256 32.500 -0.122 0.000 0.714 220 K HN 0.173 nan 8.250 nan 0.000 0.440 221 W N 0.949 122.246 121.300 -0.006 0.000 2.409 221 W HA -0.004 4.656 4.660 -0.000 0.000 0.299 221 W C 2.330 178.838 176.519 -0.018 0.000 1.203 221 W CA 0.842 58.179 57.345 -0.014 0.000 1.298 221 W CB -0.019 29.430 29.460 -0.018 0.000 1.127 221 W HN 0.043 nan 8.180 nan 0.000 0.528 222 R N 0.457 121.071 120.500 0.190 0.000 2.096 222 R HA -0.171 4.169 4.340 0.001 0.000 0.235 222 R C 2.167 178.497 176.300 0.051 0.000 1.127 222 R CA 1.890 58.052 56.100 0.104 0.000 0.968 222 R CB -0.568 29.776 30.300 0.074 0.000 0.861 222 R HN 0.253 nan 8.270 nan 0.000 0.440 223 R N 1.145 121.656 120.500 0.019 0.000 2.285 223 R HA -0.054 4.287 4.340 0.001 0.000 0.213 223 R C 1.205 177.484 176.300 -0.034 0.000 1.068 223 R CA 1.276 57.367 56.100 -0.014 0.000 1.004 223 R CB -0.059 30.223 30.300 -0.029 0.000 0.873 223 R HN 0.103 nan 8.270 nan 0.000 0.467 224 K N 0.688 121.064 120.400 -0.039 0.000 2.366 224 K HA 0.087 4.407 4.320 0.001 0.000 0.198 224 K C 0.007 176.595 176.600 -0.019 0.000 1.044 224 K CA 0.360 56.612 56.287 -0.060 0.000 0.973 224 K CB 0.458 32.900 32.500 -0.097 0.000 0.767 224 K HN -0.029 nan 8.250 nan 0.000 0.475 225 V N 3.394 123.316 119.914 0.013 0.000 2.405 225 V HA 0.038 4.159 4.120 0.001 0.000 0.264 225 V C -1.695 174.398 176.094 -0.002 0.000 1.048 225 V CA -1.175 61.136 62.300 0.018 0.000 0.966 225 V CB 1.006 32.850 31.823 0.034 0.000 1.015 225 V HN 0.017 nan 8.190 nan 0.000 0.477 226 P HA -0.109 nan 4.420 nan 0.000 0.215 226 P C 0.599 177.892 177.300 -0.011 0.000 1.153 226 P CA 0.664 63.753 63.100 -0.017 0.000 0.853 226 P CB 0.198 31.886 31.700 -0.020 0.000 0.788 227 L N -0.284 120.935 121.223 -0.006 0.000 2.375 227 L HA 0.440 4.780 4.340 0.001 0.000 0.276 227 L C 1.094 177.962 176.870 -0.004 0.000 1.162 227 L CA 0.424 55.260 54.840 -0.006 0.000 0.991 227 L CB -1.182 40.873 42.059 -0.007 0.000 1.315 227 L HN 0.287 nan 8.230 nan 0.000 0.431 228 G N 2.529 111.326 108.800 -0.004 0.000 2.175 228 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 228 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 228 G C 0.588 175.489 174.900 0.001 0.000 0.982 228 G CA -0.054 45.045 45.100 -0.002 0.000 0.641 228 G HN 0.545 nan 8.290 nan 0.000 0.527 229 R N -1.077 119.425 120.500 0.002 0.000 3.416 229 R HA -0.211 4.130 4.340 0.001 0.000 0.263 229 R C 0.715 177.024 176.300 0.015 0.000 1.053 229 R CA 2.040 58.143 56.100 0.006 0.000 0.705 229 R CB -2.314 27.986 30.300 -0.000 0.000 1.124 229 R HN 1.297 nan 8.270 nan 0.000 0.444 230 R N -1.086 119.424 120.500 0.018 0.000 2.710 230 R HA 0.402 4.743 4.340 0.001 0.000 0.270 230 R C -0.205 176.108 176.300 0.022 0.000 1.021 230 R CA -1.169 54.943 56.100 0.020 0.000 0.889 230 R CB 1.500 31.806 30.300 0.010 0.000 1.243 230 R HN 0.171 nan 8.270 nan 0.000 0.464 231 E N 1.796 122.009 120.200 0.021 0.000 2.392 231 E HA 0.386 4.736 4.350 0.001 0.000 0.259 231 E C -0.451 176.147 176.600 -0.004 0.000 1.108 231 E CA -0.664 55.741 56.400 0.008 0.000 0.916 231 E CB 0.826 30.525 29.700 -0.001 0.000 0.989 231 E HN 0.635 nan 8.360 nan 0.000 0.432 232 A N 2.103 124.915 122.820 -0.014 0.000 2.425 232 A HA 0.228 4.548 4.320 0.001 0.000 0.249 232 A C 0.424 177.996 177.584 -0.020 0.000 1.084 232 A CA -0.044 51.983 52.037 -0.018 0.000 0.781 232 A CB 0.155 19.140 19.000 -0.025 0.000 1.019 232 A HN 0.718 nan 8.150 nan 0.000 0.490 233 S N 1.641 117.332 115.700 -0.015 0.000 2.600 233 S HA 0.411 4.881 4.470 0.001 0.000 0.265 233 S C 1.312 175.901 174.600 -0.018 0.000 1.325 233 S CA -0.113 58.078 58.200 -0.015 0.000 1.002 233 S CB 1.017 64.211 63.200 -0.009 0.000 0.921 233 S HN 1.638 nan 8.310 nan 0.000 0.554 234 A N 1.186 123.996 122.820 -0.018 0.000 1.940 234 A HA -0.075 4.246 4.320 0.001 0.000 0.219 234 A C 1.989 179.566 177.584 -0.011 0.000 1.176 234 A CA 1.802 53.828 52.037 -0.018 0.000 0.631 234 A CB -1.125 17.866 19.000 -0.015 0.000 0.814 234 A HN 0.905 nan 8.150 nan 0.000 0.446 235 E N -0.042 120.153 120.200 -0.007 0.000 2.106 235 E HA -0.175 4.176 4.350 0.001 0.000 0.192 235 E C 2.178 178.777 176.600 -0.002 0.000 0.984 235 E CA 1.441 57.840 56.400 -0.002 0.000 0.806 235 E CB -0.274 29.427 29.700 0.001 0.000 0.750 235 E HN 0.764 nan 8.360 nan 0.000 0.458 236 Q N -0.190 119.607 119.800 -0.006 0.000 2.119 236 Q HA -0.125 4.216 4.340 0.001 0.000 0.201 236 Q C 1.923 177.919 176.000 -0.007 0.000 0.972 236 Q CA 0.856 56.655 55.803 -0.008 0.000 0.847 236 Q CB -0.026 28.705 28.738 -0.012 0.000 0.903 236 Q HN 0.278 nan 8.270 nan 0.000 0.433 237 I N 0.724 121.287 120.570 -0.012 0.000 2.179 237 I HA -0.223 3.948 4.170 0.001 0.000 0.242 237 I C 2.366 178.481 176.117 -0.004 0.000 1.088 237 I CA 1.378 62.670 61.300 -0.012 0.000 1.357 237 I CB -1.629 36.358 38.000 -0.023 0.000 1.051 237 I HN 0.119 nan 8.210 nan 0.000 0.409 238 A N 0.585 123.403 122.820 -0.004 0.000 1.978 238 A HA -0.225 4.095 4.320 0.001 0.000 0.220 238 A C 1.983 179.576 177.584 0.015 0.000 1.170 238 A CA 1.884 53.921 52.037 0.000 0.000 0.636 238 A CB -0.638 18.361 19.000 -0.000 0.000 0.810 238 A HN 0.368 nan 8.150 nan 0.000 0.448 239 D N 0.082 120.494 120.400 0.020 0.000 2.149 239 D HA -0.101 4.539 4.640 0.001 0.000 0.198 239 D C 2.186 178.527 176.300 0.069 0.000 0.990 239 D CA 1.556 55.578 54.000 0.037 0.000 0.839 239 D CB -0.326 40.485 40.800 0.019 0.000 0.948 239 D HN 0.456 nan 8.370 nan 0.000 0.460 240 A N 0.380 123.234 122.820 0.057 0.000 1.929 240 A HA -0.079 4.241 4.320 0.001 0.000 0.216 240 A C 2.519 180.175 177.584 0.121 0.000 1.176 240 A CA 0.844 52.941 52.037 0.101 0.000 0.628 240 A CB -0.511 18.523 19.000 0.056 0.000 0.816 240 A HN 0.136 nan 8.150 nan 0.000 0.444 241 V N 0.628 120.573 119.914 0.050 0.000 2.295 241 V HA -0.242 3.878 4.120 0.001 0.000 0.246 241 V C 2.418 178.514 176.094 0.004 0.000 1.049 241 V CA 1.676 63.981 62.300 0.008 0.000 1.024 241 V CB -0.680 31.125 31.823 -0.029 0.000 0.648 241 V HN 0.497 nan 8.190 nan 0.000 0.447 242 I N -0.312 120.277 120.570 0.031 0.000 2.208 242 I HA -0.239 3.932 4.170 0.001 0.000 0.245 242 I C 2.369 178.535 176.117 0.082 0.000 1.097 242 I CA 1.851 63.174 61.300 0.039 0.000 1.363 242 I CB -1.184 36.853 38.000 0.061 0.000 1.051 242 I HN 0.392 nan 8.210 nan 0.000 0.413 243 F N 1.840 121.790 119.950 -0.000 0.000 2.095 243 F HA -0.215 4.312 4.527 0.000 0.000 0.298 243 F C 2.362 178.168 175.800 0.010 0.000 1.104 243 F CA 1.683 59.688 58.000 0.008 0.000 1.232 243 F CB -0.600 38.403 39.000 0.005 0.000 0.987 243 F HN -0.070 nan 8.300 nan 0.000 0.475 244 L N 0.158 121.257 121.223 -0.206 0.000 2.131 244 L HA -0.155 4.185 4.340 0.001 0.000 0.210 244 L C 2.420 179.150 176.870 -0.235 0.000 1.092 244 L CA 1.238 55.897 54.840 -0.301 0.000 0.759 244 L CB -0.715 41.290 42.059 -0.089 0.000 0.903 244 L HN 0.308 nan 8.230 nan 0.000 0.435 245 V N -3.798 116.029 119.914 -0.144 0.000 3.306 245 V HA 0.049 4.170 4.120 0.001 0.000 0.264 245 V C 1.437 177.507 176.094 -0.040 0.000 1.149 245 V CA 0.321 62.571 62.300 -0.083 0.000 1.143 245 V CB -0.630 31.141 31.823 -0.087 0.000 0.767 245 V HN 0.398 nan 8.190 nan 0.000 0.476 246 S N 0.807 116.451 115.700 -0.093 0.000 2.624 246 S HA 0.498 4.968 4.470 0.001 0.000 0.263 246 S C 1.483 176.038 174.600 -0.076 0.000 1.287 246 S CA 0.203 58.376 58.200 -0.046 0.000 0.990 246 S CB 0.929 64.113 63.200 -0.027 0.000 0.950 246 S HN 0.641 nan 8.310 nan 0.000 0.561 247 G N 0.286 109.072 108.800 -0.024 0.000 2.498 247 G HA2 -0.069 3.891 3.960 0.001 0.000 0.219 247 G HA3 -0.069 3.891 3.960 0.001 0.000 0.219 247 G C 1.118 176.005 174.900 -0.023 0.000 1.119 247 G CA 0.512 45.602 45.100 -0.017 0.000 0.766 247 G HN 0.712 nan 8.290 nan 0.000 0.552 248 S N 0.126 115.807 115.700 -0.032 0.000 2.607 248 S HA 0.309 4.780 4.470 0.001 0.000 0.224 248 S C 1.707 176.250 174.600 -0.094 0.000 0.969 248 S CA 0.518 58.730 58.200 0.021 0.000 0.927 248 S CB 0.260 63.569 63.200 0.181 0.000 0.772 248 S HN 0.538 nan 8.310 nan 0.000 0.533 249 A N 0.364 123.016 122.820 -0.280 0.000 2.606 249 A HA 0.318 4.639 4.320 0.001 0.000 0.290 249 A C 1.266 178.780 177.584 -0.117 0.000 1.174 249 A CA -0.379 51.455 52.037 -0.339 0.000 0.958 249 A CB 0.053 18.611 19.000 -0.736 0.000 1.194 249 A HN 0.315 nan 8.150 nan 0.000 0.526 250 Q N -1.499 118.284 119.800 -0.029 0.000 2.437 250 Q HA -0.108 4.233 4.340 0.001 0.000 0.210 250 Q C 0.749 176.811 176.000 0.103 0.000 0.972 250 Q CA 1.105 56.924 55.803 0.026 0.000 0.903 250 Q CB -0.094 28.667 28.738 0.037 0.000 0.967 250 Q HN 0.824 nan 8.270 nan 0.000 0.486 251 Y N -0.174 120.113 120.300 -0.022 0.000 2.467 251 Y HA 0.253 4.804 4.550 0.001 0.000 0.250 251 Y C 0.068 175.967 175.900 -0.003 0.000 1.155 251 Y CA -0.339 57.759 58.100 -0.004 0.000 1.249 251 Y CB 0.761 39.225 38.460 0.008 0.000 1.146 251 Y HN -0.118 nan 8.280 nan 0.000 0.524 252 I N 1.062 121.646 120.570 0.022 0.000 2.312 252 I HA 0.242 4.413 4.170 0.001 0.000 0.291 252 I C 0.074 176.151 176.117 -0.066 0.000 1.031 252 I CA -0.045 61.246 61.300 -0.014 0.000 1.293 252 I CB 1.101 39.105 38.000 0.007 0.000 1.403 252 I HN -0.065 nan 8.210 nan 0.000 0.484 253 T N 3.638 118.142 114.554 -0.084 0.000 2.956 253 T HA 0.544 4.894 4.350 0.001 0.000 0.312 253 T C 0.400 175.068 174.700 -0.052 0.000 1.151 253 T CA 0.300 62.358 62.100 -0.070 0.000 1.024 253 T CB 1.499 70.317 68.868 -0.083 0.000 1.140 253 T HN 0.933 nan 8.240 nan 0.000 0.473 254 G N 2.378 111.157 108.800 -0.034 0.000 2.143 254 G HA2 -0.199 3.761 3.960 0.001 0.000 0.248 254 G HA3 -0.199 3.761 3.960 0.001 0.000 0.248 254 G C 0.089 174.981 174.900 -0.012 0.000 0.991 254 G CA 0.403 45.489 45.100 -0.022 0.000 0.689 254 G HN 0.943 nan 8.290 nan 0.000 0.522 255 S N -0.332 115.364 115.700 -0.006 0.000 2.489 255 S HA 0.748 5.218 4.470 0.001 0.000 0.291 255 S C 0.158 174.763 174.600 0.009 0.000 1.151 255 S CA -0.479 57.727 58.200 0.011 0.000 1.082 255 S CB 1.617 64.838 63.200 0.034 0.000 1.019 255 S HN 0.375 nan 8.310 nan 0.000 0.492 256 I N 3.246 123.820 120.570 0.007 0.000 2.382 256 I HA 0.396 4.567 4.170 0.001 0.000 0.286 256 I C -0.765 175.359 176.117 0.011 0.000 1.002 256 I CA -0.400 60.900 61.300 0.001 0.000 1.135 256 I CB 1.185 39.174 38.000 -0.019 0.000 1.288 256 I HN 0.448 nan 8.210 nan 0.000 0.448 257 I N 6.779 127.362 120.570 0.021 0.000 2.297 257 I HA 0.234 4.404 4.170 0.001 0.000 0.291 257 I C 0.250 176.370 176.117 0.005 0.000 1.033 257 I CA -0.674 60.642 61.300 0.025 0.000 1.253 257 I CB 0.584 38.617 38.000 0.055 0.000 1.396 257 I HN 0.453 nan 8.210 nan 0.000 0.476 258 K N 5.137 125.536 120.400 -0.002 0.000 2.401 258 K HA 0.270 4.590 4.320 0.001 0.000 0.278 258 K C -0.501 176.093 176.600 -0.011 0.000 1.018 258 K CA -0.122 56.160 56.287 -0.010 0.000 0.981 258 K CB 1.179 33.674 32.500 -0.008 0.000 0.933 258 K HN 0.363 nan 8.250 nan 0.000 0.477 259 V N 4.146 124.051 119.914 -0.015 0.000 2.313 259 V HA 0.040 4.160 4.120 0.001 0.000 0.262 259 V C -0.259 175.824 176.094 -0.018 0.000 1.011 259 V CA -0.436 61.854 62.300 -0.017 0.000 0.858 259 V CB 0.396 32.209 31.823 -0.016 0.000 1.104 259 V HN 0.911 nan 8.190 nan 0.000 0.456 260 D N 1.275 121.668 120.400 -0.012 0.000 2.525 260 D HA 0.154 4.794 4.640 0.001 0.000 0.231 260 D C 1.368 177.669 176.300 0.002 0.000 1.216 260 D CA 0.452 54.449 54.000 -0.006 0.000 0.813 260 D CB 0.751 41.551 40.800 -0.000 0.000 1.108 260 D HN 0.601 nan 8.370 nan 0.000 0.524 261 G N 0.579 109.377 108.800 -0.003 0.000 2.203 261 G HA2 -0.118 3.843 3.960 0.001 0.000 0.263 261 G HA3 -0.118 3.843 3.960 0.001 0.000 0.263 261 G C 1.272 176.172 174.900 0.000 0.000 1.012 261 G CA 0.804 45.903 45.100 -0.002 0.000 0.749 261 G HN 1.449 nan 8.290 nan 0.000 0.512 262 G N -1.738 107.063 108.800 0.001 0.000 2.176 262 G HA2 -0.158 3.802 3.960 0.001 0.000 0.253 262 G HA3 -0.158 3.802 3.960 0.001 0.000 0.253 262 G C 1.190 176.093 174.900 0.007 0.000 0.979 262 G CA 1.094 46.194 45.100 0.001 0.000 0.641 262 G HN 1.613 nan 8.290 nan 0.000 0.530 263 L N 2.199 123.434 121.223 0.019 0.000 2.043 263 L HA -0.022 4.319 4.340 0.001 0.000 0.212 263 L C 2.893 179.785 176.870 0.038 0.000 1.075 263 L CA 3.450 58.312 54.840 0.037 0.000 0.752 263 L CB -0.662 41.441 42.059 0.074 0.000 0.891 263 L HN 0.834 nan 8.230 nan 0.000 0.432 264 S N -1.527 114.195 115.700 0.036 0.000 2.507 264 S HA -0.088 4.382 4.470 0.001 0.000 0.235 264 S C 1.769 176.387 174.600 0.031 0.000 0.988 264 S CA 1.016 59.239 58.200 0.038 0.000 0.944 264 S CB -0.787 62.431 63.200 0.031 0.000 0.762 264 S HN 0.542 nan 8.310 nan 0.000 0.526 265 L N 1.200 122.433 121.223 0.018 0.000 2.558 265 L HA 0.259 4.599 4.340 0.001 0.000 0.225 265 L C -0.010 176.863 176.870 0.005 0.000 1.128 265 L CA -0.120 54.729 54.840 0.016 0.000 0.868 265 L CB -0.082 41.981 42.059 0.007 0.000 1.006 265 L HN 0.176 nan 8.230 nan 0.000 0.454 266 V N 0.712 120.616 119.914 -0.018 0.000 2.385 266 V HA 0.075 4.196 4.120 0.001 0.000 0.269 266 V C 0.165 176.222 176.094 -0.061 0.000 1.043 266 V CA -0.853 61.392 62.300 -0.091 0.000 0.906 266 V CB 0.285 32.042 31.823 -0.109 0.000 0.995 266 V HN 0.371 nan 8.190 nan 0.000 0.467 267 H N 3.561 122.631 119.070 -0.000 0.000 2.745 267 H HA 0.633 5.190 4.556 0.002 0.000 0.373 267 H C 0.484 175.806 175.328 -0.011 0.000 1.226 267 H CA 0.110 56.158 56.048 -0.001 0.000 1.435 267 H CB 0.351 30.113 29.762 -0.000 0.000 1.461 267 H HN 0.750 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.949 122.820 0.214 0.000 2.254 268 A HA 0.000 4.321 4.320 0.001 0.000 0.244 268 A CA 0.000 52.112 52.037 0.125 0.000 0.836 268 A CB 0.000 19.049 19.000 0.082 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486