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 3mcv_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XXKTVETQVA 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 0.000 176.538 176.600 -0.103 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 3 A N 5.154 127.894 122.820 -0.132 0.000 2.388 3 A HA 0.678 4.999 4.320 0.001 0.000 0.257 3 A C -2.155 175.290 177.584 -0.232 0.000 1.095 3 A CA -1.021 50.891 52.037 -0.209 0.000 0.791 3 A CB 0.022 18.884 19.000 -0.230 0.000 1.029 3 A HN 0.422 nan 8.150 nan 0.000 0.489 4 P HA 0.425 nan 4.420 nan 0.000 0.274 4 P C -0.608 176.595 177.300 -0.161 0.000 1.256 4 P CA -0.053 62.886 63.100 -0.269 0.000 0.795 4 P CB 1.027 32.454 31.700 -0.454 0.000 1.038 5 A N 0.242 123.077 122.820 0.025 0.000 2.386 5 A HA 0.743 5.063 4.320 0.001 0.000 0.311 5 A C -0.957 176.747 177.584 0.200 0.000 1.068 5 A CA -0.635 51.432 52.037 0.050 0.000 0.743 5 A CB 1.456 20.459 19.000 0.005 0.000 1.258 5 A HN 0.600 nan 8.150 nan 0.000 0.429 6 A N 1.187 124.103 122.820 0.160 0.000 2.386 6 A HA 0.726 5.047 4.320 0.001 0.000 0.311 6 A C -0.967 176.674 177.584 0.094 0.000 1.068 6 A CA -0.489 51.588 52.037 0.067 0.000 0.743 6 A CB 1.424 20.329 19.000 -0.158 0.000 1.258 6 A HN 1.180 nan 8.150 nan 0.000 0.429 7 V N 2.079 122.040 119.914 0.078 0.000 2.394 7 V HA 0.491 4.611 4.120 0.001 0.000 0.282 7 V C -0.483 175.628 176.094 0.029 0.000 1.031 7 V CA -0.358 61.993 62.300 0.085 0.000 0.881 7 V CB 1.467 33.346 31.823 0.094 0.000 0.982 7 V HN 0.637 nan 8.190 nan 0.000 0.451 8 V N 4.102 124.050 119.914 0.057 0.000 2.407 8 V HA 0.411 4.531 4.120 0.001 0.000 0.291 8 V C 0.349 176.503 176.094 0.099 0.000 1.018 8 V CA -0.622 61.702 62.300 0.040 0.000 0.842 8 V CB 2.013 33.856 31.823 0.033 0.000 0.996 8 V HN 0.998 nan 8.190 nan 0.000 0.426 9 T N 0.760 115.349 114.554 0.059 0.000 2.910 9 T HA 0.522 4.872 4.350 0.001 0.000 0.293 9 T C 1.042 175.881 174.700 0.232 0.000 1.015 9 T CA 0.377 62.546 62.100 0.116 0.000 1.094 9 T CB 1.312 70.105 68.868 -0.126 0.000 0.968 9 T HN 1.977 nan 8.240 nan 0.000 0.521 10 G N 1.249 110.339 108.800 0.483 0.000 2.338 10 G HA2 -0.025 3.935 3.960 0.001 0.000 0.296 10 G HA3 -0.025 3.935 3.960 0.001 0.000 0.296 10 G C 0.652 175.647 174.900 0.159 0.000 1.040 10 G CA 0.000 45.262 45.100 0.270 0.000 1.004 10 G HN 1.554 nan 8.290 nan 0.000 0.509 11 A N -0.943 121.970 122.820 0.156 0.000 2.275 11 A HA 0.713 5.034 4.320 0.001 0.000 0.212 11 A C 2.330 179.952 177.584 0.064 0.000 1.201 11 A CA 1.262 53.357 52.037 0.097 0.000 0.843 11 A CB -0.078 18.984 19.000 0.103 0.000 0.873 11 A HN 1.720 nan 8.150 nan 0.000 0.492 12 A N -0.061 122.796 122.820 0.063 0.000 1.968 12 A HA 0.141 4.461 4.320 0.001 0.000 0.217 12 A C 1.081 178.668 177.584 0.004 0.000 1.169 12 A CA 1.005 53.051 52.037 0.015 0.000 0.638 12 A CB 0.062 19.060 19.000 -0.004 0.000 0.812 12 A HN 0.438 nan 8.150 nan 0.000 0.446 13 K N -2.402 118.010 120.400 0.020 0.000 2.480 13 K HA 0.594 4.914 4.320 0.001 0.000 0.258 13 K C -0.050 176.558 176.600 0.012 0.000 0.990 13 K CA -1.008 55.286 56.287 0.011 0.000 0.857 13 K CB 2.089 34.598 32.500 0.015 0.000 1.384 13 K HN 0.265 nan 8.250 nan 0.000 0.446 14 R N -0.374 120.128 120.500 0.003 0.000 3.910 14 R HA -0.310 4.030 4.340 0.001 0.000 0.415 14 R C 1.478 177.774 176.300 -0.006 0.000 0.241 14 R CA 1.488 57.586 56.100 -0.003 0.000 1.327 14 R CB -1.536 28.762 30.300 -0.003 0.000 1.012 14 R HN 0.628 nan 8.270 nan 0.000 0.557 15 I N 0.493 121.055 120.570 -0.012 0.000 2.226 15 I HA -0.191 3.979 4.170 0.001 0.000 0.245 15 I C 2.521 178.635 176.117 -0.005 0.000 1.100 15 I CA 1.886 63.177 61.300 -0.016 0.000 1.374 15 I CB -0.640 37.342 38.000 -0.031 0.000 1.057 15 I HN 0.763 nan 8.210 nan 0.000 0.413 16 G N 0.485 109.290 108.800 0.008 0.000 2.440 16 G HA2 -0.286 3.674 3.960 0.001 0.000 0.218 16 G HA3 -0.286 3.674 3.960 0.001 0.000 0.218 16 G C 1.781 176.693 174.900 0.020 0.000 1.154 16 G CA 0.691 45.803 45.100 0.021 0.000 0.767 16 G HN 0.273 nan 8.290 nan 0.000 0.552 17 R N 0.513 121.023 120.500 0.017 0.000 2.073 17 R HA -0.020 4.320 4.340 0.001 0.000 0.234 17 R C 2.896 179.199 176.300 0.005 0.000 1.134 17 R CA 1.528 57.634 56.100 0.010 0.000 0.952 17 R CB -0.419 29.883 30.300 0.003 0.000 0.850 17 R HN 0.291 nan 8.270 nan 0.000 0.433 18 A N 1.020 123.841 122.820 0.001 0.000 1.908 18 A HA -0.157 4.163 4.320 0.001 0.000 0.218 18 A C 2.154 179.739 177.584 0.002 0.000 1.181 18 A CA 1.495 53.533 52.037 0.001 0.000 0.627 18 A CB -0.505 18.492 19.000 -0.004 0.000 0.818 18 A HN 0.373 nan 8.150 nan 0.000 0.445 19 I N -0.331 120.236 120.570 -0.004 0.000 2.179 19 I HA -0.283 3.887 4.170 0.001 0.000 0.242 19 I C 3.011 179.119 176.117 -0.014 0.000 1.088 19 I CA 1.057 62.347 61.300 -0.016 0.000 1.357 19 I CB -0.426 37.558 38.000 -0.027 0.000 1.051 19 I HN 0.360 nan 8.210 nan 0.000 0.409 20 A N 0.559 123.380 122.820 0.002 0.000 1.883 20 A HA -0.183 4.137 4.320 0.001 0.000 0.217 20 A C 2.450 180.061 177.584 0.045 0.000 1.186 20 A CA 2.067 54.116 52.037 0.020 0.000 0.624 20 A CB -1.100 17.916 19.000 0.028 0.000 0.822 20 A HN 0.240 nan 8.150 nan 0.000 0.444 21 V N 0.203 120.136 119.914 0.032 0.000 2.287 21 V HA -0.295 3.825 4.120 0.001 0.000 0.248 21 V C 2.518 178.663 176.094 0.084 0.000 1.053 21 V CA 2.421 64.751 62.300 0.050 0.000 1.027 21 V CB -0.670 31.167 31.823 0.023 0.000 0.646 21 V HN 0.531 nan 8.190 nan 0.000 0.447 22 K N -0.446 119.984 120.400 0.050 0.000 2.057 22 K HA -0.092 4.229 4.320 0.001 0.000 0.206 22 K C 2.144 178.780 176.600 0.060 0.000 1.050 22 K CA 1.258 57.575 56.287 0.049 0.000 0.935 22 K CB -0.320 32.195 32.500 0.025 0.000 0.715 22 K HN 0.362 nan 8.250 nan 0.000 0.439 23 L N 0.270 121.509 121.223 0.026 0.000 2.012 23 L HA -0.241 4.099 4.340 0.001 0.000 0.210 23 L C 2.759 179.730 176.870 0.167 0.000 1.073 23 L CA 1.353 56.197 54.840 0.006 0.000 0.748 23 L CB -0.656 41.288 42.059 -0.193 0.000 0.891 23 L HN 0.381 nan 8.230 nan 0.000 0.431 24 H N 0.376 119.481 119.070 0.058 0.000 2.353 24 H HA -0.182 4.374 4.556 0.000 0.000 0.300 24 H C 2.158 177.518 175.328 0.053 0.000 1.090 24 H CA 1.859 57.943 56.048 0.059 0.000 1.327 24 H CB 0.215 29.994 29.762 0.028 0.000 1.383 24 H HN 0.459 nan 8.280 nan 0.000 0.508 25 Q N -0.526 119.347 119.800 0.122 0.000 2.226 25 Q HA -0.076 4.264 4.340 0.001 0.000 0.204 25 Q C 1.921 177.930 176.000 0.015 0.000 0.975 25 Q CA 1.715 57.554 55.803 0.060 0.000 0.866 25 Q CB 0.198 28.983 28.738 0.078 0.000 0.915 25 Q HN 0.392 nan 8.270 nan 0.000 0.440 26 T N -1.327 113.261 114.554 0.056 0.000 3.085 26 T HA 0.095 4.446 4.350 0.001 0.000 0.263 26 T C 1.111 175.809 174.700 -0.003 0.000 1.127 26 T CA 0.887 63.027 62.100 0.067 0.000 1.103 26 T CB 0.328 69.298 68.868 0.170 0.000 0.921 26 T HN 0.580 nan 8.240 nan 0.000 0.510 27 G N 0.066 108.826 108.800 -0.068 0.000 2.205 27 G HA2 -0.174 3.786 3.960 0.001 0.000 0.180 27 G HA3 -0.174 3.786 3.960 0.001 0.000 0.180 27 G C -0.117 174.628 174.900 -0.259 0.000 1.004 27 G CA -0.795 44.187 45.100 -0.195 0.000 0.670 27 G HN 0.465 nan 8.290 nan 0.000 0.496 28 Y N 1.487 121.677 120.300 -0.183 0.000 2.397 28 Y HA 0.553 5.104 4.550 0.001 0.000 0.335 28 Y C 1.532 177.287 175.900 -0.242 0.000 1.213 28 Y CA -0.031 57.962 58.100 -0.178 0.000 1.391 28 Y CB 0.522 38.921 38.460 -0.101 0.000 1.293 28 Y HN 0.108 nan 8.280 nan 0.000 0.557 29 R N 1.706 122.082 120.500 -0.207 0.000 2.459 29 R HA 0.566 4.906 4.340 0.001 0.000 0.281 29 R C -1.067 175.066 176.300 -0.279 0.000 1.050 29 R CA -0.827 54.997 56.100 -0.460 0.000 1.055 29 R CB 0.936 30.494 30.300 -1.237 0.000 1.045 29 R HN 0.516 nan 8.270 nan 0.000 0.495 30 V N -0.800 119.081 119.914 -0.055 0.000 2.709 30 V HA 0.495 4.616 4.120 0.001 0.000 0.308 30 V C -0.374 175.931 176.094 0.352 0.000 1.062 30 V CA -1.002 61.396 62.300 0.163 0.000 0.901 30 V CB 2.056 33.965 31.823 0.143 0.000 1.003 30 V HN 0.401 nan 8.190 nan 0.000 0.425 31 V N 5.891 126.000 119.914 0.325 0.000 2.364 31 V HA 0.429 4.549 4.120 0.001 0.000 0.272 31 V C 0.205 176.415 176.094 0.194 0.000 1.036 31 V CA -0.167 62.290 62.300 0.262 0.000 0.880 31 V CB 1.083 33.036 31.823 0.218 0.000 0.991 31 V HN 0.797 nan 8.190 nan 0.000 0.460 32 I N 5.893 126.574 120.570 0.185 0.000 2.269 32 I HA 0.231 4.402 4.170 0.001 0.000 0.293 32 I C 0.547 176.804 176.117 0.233 0.000 1.106 32 I CA -0.149 61.256 61.300 0.174 0.000 1.248 32 I CB 0.072 38.149 38.000 0.127 0.000 1.444 32 I HN 0.665 nan 8.210 nan 0.000 0.497 33 H N 8.126 127.281 119.070 0.141 0.000 2.582 33 H HA 0.304 4.860 4.556 0.001 0.000 0.345 33 H C -1.467 173.979 175.328 0.197 0.000 1.104 33 H CA -0.072 56.043 56.048 0.112 0.000 1.390 33 H CB 1.130 30.915 29.762 0.039 0.000 1.461 33 H HN 0.565 nan 8.280 nan 0.000 0.551 34 Y N 1.908 121.642 120.300 -0.943 0.000 2.625 34 Y HA 0.272 4.822 4.550 0.001 0.000 0.338 34 Y C 0.119 175.705 175.900 -0.525 0.000 1.123 34 Y CA -0.938 56.799 58.100 -0.604 0.000 1.046 34 Y CB 1.161 39.492 38.460 -0.216 0.000 1.299 34 Y HN 0.708 nan 8.280 nan 0.000 0.464 35 H N 0.290 119.245 119.070 -0.191 0.000 2.329 35 H HA 0.256 4.812 4.556 0.001 0.000 0.285 35 H C 0.097 175.481 175.328 0.095 0.000 1.062 35 H CA 0.396 56.395 56.048 -0.081 0.000 1.511 35 H CB 0.618 30.404 29.762 0.040 0.000 1.471 35 H HN 0.727 nan 8.280 nan 0.000 0.613 36 N N 0.464 119.104 118.700 -0.099 0.000 2.356 36 N HA 0.026 4.766 4.740 0.001 0.000 0.178 36 N C 0.120 175.644 175.510 0.022 0.000 1.075 36 N CA 0.271 53.246 53.050 -0.126 0.000 0.889 36 N CB 0.705 39.078 38.487 -0.192 0.000 0.999 36 N HN 0.052 nan 8.380 nan 0.000 0.464 37 S N 1.081 116.831 115.700 0.082 0.000 3.513 37 S HA 0.344 4.814 4.470 0.001 0.000 0.209 37 S C 1.385 175.823 174.600 -0.270 0.000 1.446 37 S CA -0.379 57.796 58.200 -0.041 0.000 1.150 37 S CB 0.333 63.525 63.200 -0.013 0.000 1.266 37 S HN 0.311 nan 8.310 nan 0.000 0.502 38 A N 1.802 124.417 122.820 -0.341 0.000 1.883 38 A HA -0.180 4.140 4.320 0.001 0.000 0.217 38 A C 2.045 179.354 177.584 -0.458 0.000 1.186 38 A CA 1.659 53.267 52.037 -0.716 0.000 0.624 38 A CB -0.457 18.373 19.000 -0.283 0.000 0.822 38 A HN 0.629 nan 8.150 nan 0.000 0.444 39 E N -0.257 119.799 120.200 -0.240 0.000 2.058 39 E HA -0.167 4.184 4.350 0.001 0.000 0.194 39 E C 2.118 178.624 176.600 -0.158 0.000 0.997 39 E CA 1.304 57.609 56.400 -0.160 0.000 0.801 39 E CB -0.281 29.359 29.700 -0.099 0.000 0.746 39 E HN 0.541 nan 8.360 nan 0.000 0.450 40 A N 0.933 123.660 122.820 -0.155 0.000 1.930 40 A HA -0.021 4.299 4.320 0.001 0.000 0.217 40 A C 2.374 179.874 177.584 -0.140 0.000 1.175 40 A CA 1.616 53.583 52.037 -0.117 0.000 0.627 40 A CB -0.725 18.226 19.000 -0.082 0.000 0.815 40 A HN 0.421 nan 8.150 nan 0.000 0.443 41 A N -0.395 122.283 122.820 -0.237 0.000 1.877 41 A HA -0.043 4.278 4.320 0.001 0.000 0.216 41 A C 2.217 179.697 177.584 -0.173 0.000 1.186 41 A CA 1.924 53.823 52.037 -0.231 0.000 0.620 41 A CB -1.000 17.712 19.000 -0.481 0.000 0.822 41 A HN 0.415 nan 8.150 nan 0.000 0.443 42 V N -0.478 119.307 119.914 -0.214 0.000 2.427 42 V HA -0.196 3.924 4.120 0.001 0.000 0.248 42 V C 2.769 178.812 176.094 -0.084 0.000 1.051 42 V CA 2.210 64.435 62.300 -0.125 0.000 1.048 42 V CB -0.786 30.964 31.823 -0.122 0.000 0.666 42 V HN 0.651 nan 8.190 nan 0.000 0.456 43 S N -0.106 115.540 115.700 -0.089 0.000 2.370 43 S HA -0.198 4.273 4.470 0.001 0.000 0.226 43 S C 1.939 176.504 174.600 -0.058 0.000 1.033 43 S CA 1.994 60.155 58.200 -0.064 0.000 1.011 43 S CB -0.324 62.839 63.200 -0.062 0.000 0.852 43 S HN 0.450 nan 8.310 nan 0.000 0.457 44 L N 1.854 123.039 121.223 -0.063 0.000 2.027 44 L HA 0.133 4.474 4.340 0.001 0.000 0.206 44 L C 2.483 179.311 176.870 -0.069 0.000 1.074 44 L CA 2.183 56.987 54.840 -0.060 0.000 0.745 44 L CB -1.326 40.705 42.059 -0.048 0.000 0.898 44 L HN 0.293 nan 8.230 nan 0.000 0.433 45 A N -0.615 122.174 122.820 -0.052 0.000 1.883 45 A HA -0.268 4.053 4.320 0.001 0.000 0.217 45 A C 2.034 179.592 177.584 -0.043 0.000 1.186 45 A CA 2.074 54.089 52.037 -0.036 0.000 0.624 45 A CB -1.032 17.967 19.000 -0.001 0.000 0.822 45 A HN 0.555 nan 8.150 nan 0.000 0.444 46 D N -0.799 119.578 120.400 -0.038 0.000 2.104 46 D HA -0.175 4.465 4.640 0.001 0.000 0.194 46 D C 1.934 178.212 176.300 -0.037 0.000 0.994 46 D CA 1.552 55.535 54.000 -0.029 0.000 0.830 46 D CB -0.352 40.431 40.800 -0.028 0.000 0.959 46 D HN 0.746 nan 8.370 nan 0.000 0.452 47 E N 0.181 120.350 120.200 -0.053 0.000 2.077 47 E HA -0.141 4.210 4.350 0.001 0.000 0.193 47 E C 2.281 178.827 176.600 -0.089 0.000 0.989 47 E CA 0.593 56.959 56.400 -0.057 0.000 0.800 47 E CB -0.065 29.602 29.700 -0.056 0.000 0.746 47 E HN 0.238 nan 8.360 nan 0.000 0.452 48 L N 0.866 121.984 121.223 -0.176 0.000 2.056 48 L HA -0.142 4.199 4.340 0.001 0.000 0.207 48 L C 2.304 179.076 176.870 -0.163 0.000 1.078 48 L CA 0.765 55.370 54.840 -0.392 0.000 0.749 48 L CB -0.526 41.087 42.059 -0.743 0.000 0.901 48 L HN 0.151 nan 8.230 nan 0.000 0.433 49 N N 0.401 119.066 118.700 -0.059 0.000 2.309 49 N HA -0.179 4.561 4.740 0.001 0.000 0.182 49 N C 1.747 177.279 175.510 0.037 0.000 1.018 49 N CA 0.957 54.026 53.050 0.031 0.000 0.876 49 N CB -0.075 38.434 38.487 0.036 0.000 0.972 49 N HN 0.333 nan 8.380 nan 0.000 0.434 50 K N 1.160 121.568 120.400 0.014 0.000 2.097 50 K HA -0.105 4.215 4.320 0.001 0.000 0.206 50 K C 1.419 178.042 176.600 0.038 0.000 1.049 50 K CA 1.052 57.351 56.287 0.020 0.000 0.933 50 K CB 0.251 32.755 32.500 0.006 0.000 0.717 50 K HN 0.046 nan 8.250 nan 0.000 0.442 51 E N 0.419 120.654 120.200 0.058 0.000 2.046 51 E HA -0.060 4.290 4.350 0.001 0.000 0.190 51 E C 0.216 176.881 176.600 0.107 0.000 0.982 51 E CA 1.061 57.518 56.400 0.096 0.000 0.800 51 E CB 0.211 30.007 29.700 0.160 0.000 0.756 51 E HN 0.241 nan 8.360 nan 0.000 0.449 52 R N 0.590 121.179 120.500 0.148 0.000 2.518 52 R HA 0.322 4.662 4.340 0.001 0.000 0.296 52 R C -0.821 175.545 176.300 0.111 0.000 1.080 52 R CA -0.243 55.922 56.100 0.109 0.000 0.922 52 R CB 1.929 32.277 30.300 0.080 0.000 1.184 52 R HN -0.109 nan 8.270 nan 0.000 0.445 53 S N 2.113 117.857 115.700 0.074 0.000 2.552 53 S HA -0.027 4.443 4.470 0.001 0.000 0.289 53 S C 0.456 175.113 174.600 0.095 0.000 1.304 53 S CA 0.020 58.264 58.200 0.073 0.000 1.063 53 S CB 0.082 63.314 63.200 0.052 0.000 0.848 53 S HN 0.778 nan 8.310 nan 0.000 0.499 54 N N -0.166 118.602 118.700 0.114 0.000 2.740 54 N HA -0.172 4.569 4.740 0.001 0.000 0.248 54 N C 0.495 176.149 175.510 0.239 0.000 1.062 54 N CA 1.041 54.188 53.050 0.162 0.000 0.704 54 N CB -1.576 36.991 38.487 0.133 0.000 0.968 54 N HN 0.813 nan 8.380 nan 0.000 0.547 55 T N -4.741 109.942 114.554 0.215 0.000 3.040 55 T HA 0.630 4.980 4.350 0.001 0.000 0.266 55 T C 0.276 175.111 174.700 0.225 0.000 1.005 55 T CA 0.225 62.419 62.100 0.158 0.000 0.906 55 T CB 0.785 69.746 68.868 0.155 0.000 1.082 55 T HN 0.444 nan 8.240 nan 0.000 0.531 56 A N 1.374 124.373 122.820 0.299 0.000 2.427 56 A HA 0.798 5.118 4.320 0.001 0.000 0.298 56 A C -0.539 177.201 177.584 0.259 0.000 1.036 56 A CA -0.726 51.474 52.037 0.272 0.000 0.701 56 A CB 1.764 20.809 19.000 0.074 0.000 1.250 56 A HN 0.951 nan 8.150 nan 0.000 0.412 57 V N 0.415 120.491 119.914 0.270 0.000 3.102 57 V HA 0.947 5.068 4.120 0.001 0.000 0.312 57 V C -0.078 176.098 176.094 0.137 0.000 1.135 57 V CA -0.489 61.892 62.300 0.134 0.000 1.022 57 V CB 1.274 33.103 31.823 0.010 0.000 1.056 57 V HN 1.724 nan 8.190 nan 0.000 0.436 58 V N -0.515 119.474 119.914 0.125 0.000 2.850 58 V HA 0.905 5.025 4.120 0.001 0.000 0.315 58 V C -0.187 176.022 176.094 0.192 0.000 1.064 58 V CA -0.424 61.996 62.300 0.200 0.000 0.979 58 V CB 1.232 33.197 31.823 0.238 0.000 1.039 58 V HN 1.606 nan 8.190 nan 0.000 0.452 59 C N 4.032 123.446 119.300 0.190 0.000 2.607 59 C HA 0.516 4.976 4.460 0.001 0.000 0.350 59 C C -0.700 174.132 174.990 -0.263 0.000 1.101 59 C CA -0.237 58.804 59.018 0.038 0.000 1.282 59 C CB 1.239 29.031 27.740 0.087 0.000 1.825 59 C HN 1.122 nan 8.230 nan 0.000 0.460 60 Q N 3.183 122.729 119.800 -0.425 0.000 2.241 60 Q HA 0.754 5.094 4.340 0.001 0.000 0.254 60 Q C -0.644 175.210 176.000 -0.243 0.000 0.917 60 Q CA 0.144 55.482 55.803 -0.775 0.000 0.919 60 Q CB 1.820 30.197 28.738 -0.601 0.000 1.237 60 Q HN 1.093 nan 8.270 nan 0.000 0.434 61 A N 3.557 126.303 122.820 -0.124 0.000 2.582 61 A HA 0.297 4.617 4.320 0.001 0.000 0.297 61 A C -1.509 176.148 177.584 0.121 0.000 1.059 61 A CA -0.782 51.301 52.037 0.077 0.000 0.705 61 A CB 1.278 20.346 19.000 0.115 0.000 1.279 61 A HN 0.672 nan 8.150 nan 0.000 0.404 62 D N 1.489 121.880 120.400 -0.015 0.000 2.351 62 D HA 0.407 5.047 4.640 0.001 0.000 0.251 62 D C 0.399 176.599 176.300 -0.167 0.000 1.137 62 D CA -0.002 53.807 54.000 -0.317 0.000 0.879 62 D CB 0.888 41.552 40.800 -0.226 0.000 1.181 62 D HN 0.399 nan 8.370 nan 0.000 0.448 63 L N 2.723 123.835 121.223 -0.185 0.000 2.769 63 L HA 0.129 4.469 4.340 0.001 0.000 0.240 63 L C 0.701 177.530 176.870 -0.067 0.000 1.163 63 L CA -0.148 54.634 54.840 -0.098 0.000 0.962 63 L CB 0.128 42.134 42.059 -0.089 0.000 1.258 63 L HN 0.280 nan 8.230 nan 0.000 0.513 64 T N 0.751 115.256 114.554 -0.083 0.000 2.934 64 T HA -0.060 4.291 4.350 0.001 0.000 0.306 64 T C 0.447 175.140 174.700 -0.012 0.000 1.042 64 T CA 0.033 62.116 62.100 -0.028 0.000 1.145 64 T CB 0.375 69.232 68.868 -0.018 0.000 0.982 64 T HN 0.114 nan 8.240 nan 0.000 0.544 65 N N 2.027 120.730 118.700 0.005 0.000 2.454 65 N HA 0.247 4.987 4.740 0.001 0.000 0.260 65 N C -0.257 175.259 175.510 0.010 0.000 1.218 65 N CA 0.287 53.343 53.050 0.010 0.000 0.904 65 N CB 0.281 38.775 38.487 0.012 0.000 1.065 65 N HN 0.801 nan 8.380 nan 0.000 0.462 66 S N 1.928 117.635 115.700 0.011 0.000 2.661 66 S HA 0.241 4.711 4.470 0.001 0.000 0.268 66 S C 0.628 175.235 174.600 0.013 0.000 1.162 66 S CA -0.707 57.499 58.200 0.011 0.000 0.817 66 S CB 0.211 63.417 63.200 0.010 0.000 1.141 66 S HN 0.561 nan 8.310 nan 0.000 0.477 67 N N 0.826 119.533 118.700 0.012 0.000 2.289 67 N HA -0.127 4.613 4.740 0.001 0.000 0.184 67 N C 1.656 177.173 175.510 0.011 0.000 1.016 67 N CA 1.932 54.989 53.050 0.012 0.000 0.872 67 N CB -1.012 37.481 38.487 0.010 0.000 0.973 67 N HN 1.152 nan 8.380 nan 0.000 0.433 68 V N -2.872 117.047 119.914 0.009 0.000 3.650 68 V HA 0.205 4.325 4.120 0.001 0.000 0.271 68 V C 2.102 178.198 176.094 0.003 0.000 1.281 68 V CA -0.059 62.245 62.300 0.006 0.000 1.120 68 V CB -0.703 31.123 31.823 0.006 0.000 0.856 68 V HN 0.061 nan 8.190 nan 0.000 0.443 69 L N 1.688 122.914 121.223 0.005 0.000 2.042 69 L HA 0.048 4.389 4.340 0.001 0.000 0.210 69 L C -0.023 176.847 176.870 0.001 0.000 1.076 69 L CA 2.586 57.427 54.840 0.001 0.000 0.749 69 L CB -1.604 40.459 42.059 0.007 0.000 0.893 69 L HN 0.284 nan 8.230 nan 0.000 0.432 70 P HA -0.158 nan 4.420 nan 0.000 0.215 70 P C 1.565 178.859 177.300 -0.011 0.000 1.153 70 P CA 2.079 65.180 63.100 0.002 0.000 0.853 70 P CB -0.206 31.501 31.700 0.013 0.000 0.788 71 A N -0.680 122.136 122.820 -0.007 0.000 1.902 71 A HA -0.163 4.158 4.320 0.001 0.000 0.217 71 A C 2.337 179.915 177.584 -0.009 0.000 1.181 71 A CA 2.098 54.129 52.037 -0.009 0.000 0.623 71 A CB -1.551 17.446 19.000 -0.005 0.000 0.818 71 A HN 0.121 nan 8.150 nan 0.000 0.443 72 S N -0.773 114.922 115.700 -0.009 0.000 2.370 72 S HA -0.205 4.265 4.470 0.001 0.000 0.226 72 S C 1.917 176.506 174.600 -0.017 0.000 1.033 72 S CA 1.510 59.705 58.200 -0.010 0.000 1.011 72 S CB -0.680 62.513 63.200 -0.012 0.000 0.852 72 S HN 0.731 nan 8.310 nan 0.000 0.457 73 C N 1.224 120.508 119.300 -0.027 0.000 2.457 73 C HA 0.025 4.485 4.460 0.001 0.000 0.278 73 C C 2.661 177.641 174.990 -0.017 0.000 1.309 73 C CA 0.320 59.316 59.018 -0.036 0.000 1.735 73 C CB -1.131 26.581 27.740 -0.046 0.000 1.992 73 C HN 0.675 nan 8.230 nan 0.000 0.493 74 E N 1.156 121.345 120.200 -0.018 0.000 2.118 74 E HA -0.279 4.071 4.350 0.001 0.000 0.195 74 E C 2.014 178.617 176.600 0.006 0.000 0.992 74 E CA 1.585 57.977 56.400 -0.013 0.000 0.804 74 E CB -0.067 29.617 29.700 -0.026 0.000 0.741 74 E HN 0.596 nan 8.360 nan 0.000 0.458 75 E N 0.504 120.708 120.200 0.006 0.000 2.152 75 E HA -0.112 4.238 4.350 0.001 0.000 0.192 75 E C 1.802 178.422 176.600 0.034 0.000 0.983 75 E CA 0.911 57.321 56.400 0.016 0.000 0.818 75 E CB -0.197 29.508 29.700 0.008 0.000 0.758 75 E HN 0.404 nan 8.360 nan 0.000 0.467 76 I N 0.362 120.951 120.570 0.032 0.000 2.179 76 I HA -0.243 3.927 4.170 0.001 0.000 0.242 76 I C 1.853 178.021 176.117 0.086 0.000 1.088 76 I CA 0.651 61.980 61.300 0.048 0.000 1.357 76 I CB -0.262 37.740 38.000 0.004 0.000 1.051 76 I HN 0.187 nan 8.210 nan 0.000 0.409 77 I N 0.525 121.157 120.570 0.103 0.000 2.252 77 I HA -0.298 3.873 4.170 0.001 0.000 0.245 77 I C 2.324 178.595 176.117 0.258 0.000 1.102 77 I CA 1.521 62.936 61.300 0.192 0.000 1.385 77 I CB -1.711 36.408 38.000 0.198 0.000 1.064 77 I HN 0.438 nan 8.210 nan 0.000 0.414 78 N N 0.778 119.572 118.700 0.157 0.000 2.104 78 N HA -0.177 4.563 4.740 0.001 0.000 0.190 78 N C 1.851 177.442 175.510 0.135 0.000 1.024 78 N CA 1.680 54.812 53.050 0.137 0.000 0.853 78 N CB 0.244 38.757 38.487 0.044 0.000 1.008 78 N HN 0.218 nan 8.380 nan 0.000 0.424 79 S N -0.027 115.722 115.700 0.083 0.000 2.399 79 S HA -0.135 4.336 4.470 0.001 0.000 0.231 79 S C 2.143 176.732 174.600 -0.019 0.000 1.022 79 S CA 0.695 58.909 58.200 0.024 0.000 0.983 79 S CB -0.419 62.795 63.200 0.023 0.000 0.803 79 S HN 0.535 nan 8.310 nan 0.000 0.480 80 C N 0.718 120.048 119.300 0.049 0.000 2.446 80 C HA 0.014 4.474 4.460 0.001 0.000 0.277 80 C C 2.219 177.177 174.990 -0.053 0.000 1.275 80 C CA 0.379 59.406 59.018 0.016 0.000 1.727 80 C CB -1.581 26.195 27.740 0.060 0.000 2.010 80 C HN 0.584 nan 8.230 nan 0.000 0.486 81 F N 1.068 121.027 119.950 0.015 0.000 2.186 81 F HA -0.047 4.480 4.527 0.000 0.000 0.299 81 F C 2.629 178.408 175.800 -0.034 0.000 1.090 81 F CA 1.958 59.961 58.000 0.005 0.000 1.307 81 F CB -0.527 38.465 39.000 -0.014 0.000 1.019 81 F HN 0.229 nan 8.300 nan 0.000 0.489 82 R N 0.725 121.286 120.500 0.102 0.000 2.073 82 R HA -0.145 4.196 4.340 0.001 0.000 0.234 82 R C 2.287 178.522 176.300 -0.108 0.000 1.134 82 R CA 1.488 57.590 56.100 0.002 0.000 0.952 82 R CB -0.559 29.731 30.300 -0.017 0.000 0.850 82 R HN 0.235 nan 8.270 nan 0.000 0.433 83 A N -0.213 122.427 122.820 -0.301 0.000 1.898 83 A HA -0.039 4.282 4.320 0.001 0.000 0.216 83 A C 1.559 178.836 177.584 -0.511 0.000 1.181 83 A CA 1.155 52.808 52.037 -0.640 0.000 0.620 83 A CB -0.239 17.966 19.000 -1.325 0.000 0.819 83 A HN 0.486 nan 8.150 nan 0.000 0.442 84 F N -2.745 117.209 119.950 0.006 0.000 2.831 84 F HA 0.380 4.907 4.527 0.000 0.000 0.334 84 F C 1.675 177.455 175.800 -0.033 0.000 1.071 84 F CA 0.282 58.270 58.000 -0.020 0.000 1.172 84 F CB 0.832 39.808 39.000 -0.041 0.000 1.054 84 F HN 0.366 nan 8.300 nan 0.000 0.572 85 G N 2.192 111.065 108.800 0.123 0.000 2.159 85 G HA2 -0.276 3.685 3.960 0.001 0.000 0.256 85 G HA3 -0.276 3.685 3.960 0.001 0.000 0.256 85 G C 0.089 175.041 174.900 0.087 0.000 0.977 85 G CA 0.296 45.476 45.100 0.133 0.000 0.652 85 G HN 0.524 nan 8.290 nan 0.000 0.531 86 R N -2.400 117.973 120.500 -0.211 0.000 2.728 86 R HA 0.644 4.984 4.340 0.001 0.000 0.274 86 R C -1.533 174.255 176.300 -0.853 0.000 1.032 86 R CA -0.448 55.358 56.100 -0.490 0.000 0.866 86 R CB 0.796 31.008 30.300 -0.146 0.000 1.263 86 R HN 0.756 nan 8.270 nan 0.000 0.475 87 C N 1.750 120.530 119.300 -0.866 0.000 2.679 87 C HA 0.397 4.858 4.460 0.001 0.000 0.354 87 C C -0.320 174.610 174.990 -0.101 0.000 1.067 87 C CA -0.321 58.435 59.018 -0.437 0.000 1.317 87 C CB 0.404 27.840 27.740 -0.508 0.000 1.843 87 C HN 1.027 nan 8.230 nan 0.000 0.459 88 D N 2.081 122.545 120.400 0.107 0.000 2.324 88 D HA 0.201 4.842 4.640 0.001 0.000 0.212 88 D C 0.041 176.582 176.300 0.402 0.000 0.984 88 D CA 0.759 54.896 54.000 0.228 0.000 0.885 88 D CB 0.542 41.457 40.800 0.192 0.000 0.996 88 D HN 0.373 nan 8.370 nan 0.000 0.505 89 V N 1.295 121.400 119.914 0.319 0.000 2.686 89 V HA 0.393 4.513 4.120 0.001 0.000 0.306 89 V C -1.457 174.621 176.094 -0.026 0.000 1.065 89 V CA -0.983 61.361 62.300 0.073 0.000 0.894 89 V CB 2.545 34.319 31.823 -0.082 0.000 1.004 89 V HN -0.036 nan 8.190 nan 0.000 0.424 90 L N 6.255 127.288 121.223 -0.317 0.000 2.333 90 L HA 0.788 5.128 4.340 0.001 0.000 0.280 90 L C -0.830 175.895 176.870 -0.241 0.000 1.004 90 L CA -0.112 54.551 54.840 -0.294 0.000 0.820 90 L CB 1.926 43.666 42.059 -0.531 0.000 1.247 90 L HN 0.424 nan 8.230 nan 0.000 0.416 91 V N 5.161 124.986 119.914 -0.149 0.000 2.350 91 V HA 0.440 4.560 4.120 0.001 0.000 0.285 91 V C -0.226 175.814 176.094 -0.091 0.000 1.014 91 V CA -0.698 61.530 62.300 -0.119 0.000 0.831 91 V CB 1.140 32.905 31.823 -0.095 0.000 1.000 91 V HN 0.716 nan 8.190 nan 0.000 0.433 92 N N 3.994 122.637 118.700 -0.096 0.000 2.555 92 N HA 0.115 4.856 4.740 0.001 0.000 0.244 92 N C 0.711 176.192 175.510 -0.048 0.000 1.114 92 N CA 0.119 53.124 53.050 -0.076 0.000 0.963 92 N CB 0.908 39.347 38.487 -0.080 0.000 1.276 92 N HN 0.784 nan 8.380 nan 0.000 0.510 93 N N 1.313 119.998 118.700 -0.025 0.000 2.510 93 N HA 0.066 4.806 4.740 0.001 0.000 0.186 93 N C 0.218 175.745 175.510 0.027 0.000 1.051 93 N CA -0.165 52.883 53.050 -0.002 0.000 0.877 93 N CB 0.284 38.775 38.487 0.007 0.000 1.183 93 N HN 0.371 nan 8.380 nan 0.000 0.443 94 A N 0.259 123.107 122.820 0.047 0.000 2.540 94 A HA 0.406 4.726 4.320 0.001 0.000 0.239 94 A C 0.002 177.631 177.584 0.076 0.000 1.061 94 A CA 0.446 52.537 52.037 0.089 0.000 0.758 94 A CB -0.111 18.960 19.000 0.119 0.000 0.991 94 A HN 0.296 nan 8.150 nan 0.000 0.502 95 S N 0.884 116.650 115.700 0.110 0.000 2.584 95 S HA 0.560 5.030 4.470 0.001 0.000 0.280 95 S C -0.523 174.188 174.600 0.185 0.000 1.162 95 S CA 0.038 58.319 58.200 0.136 0.000 0.951 95 S CB 0.673 63.957 63.200 0.141 0.000 1.108 95 S HN 2.028 nan 8.310 nan 0.000 0.464 96 A N 3.655 126.589 122.820 0.191 0.000 2.354 96 A HA 0.797 5.117 4.320 0.001 0.000 0.269 96 A C -0.711 177.021 177.584 0.246 0.000 1.109 96 A CA -0.331 51.834 52.037 0.213 0.000 0.800 96 A CB 0.124 19.223 19.000 0.166 0.000 1.045 96 A HN 1.336 nan 8.150 nan 0.000 0.489 97 F N 3.572 123.534 119.950 0.020 0.000 2.915 97 F HA 0.576 5.103 4.527 -0.000 0.000 0.350 97 F C -1.434 174.418 175.800 0.088 0.000 1.248 97 F CA -0.534 57.408 58.000 -0.096 0.000 1.084 97 F CB 1.078 39.958 39.000 -0.200 0.000 1.391 97 F HN 0.753 nan 8.300 nan 0.000 0.548 98 Y N 3.934 124.028 120.300 -0.345 0.000 2.662 98 Y HA 0.683 5.234 4.550 0.001 0.000 0.334 98 Y C -3.229 172.153 175.900 -0.863 0.000 1.185 98 Y CA -3.006 54.791 58.100 -0.505 0.000 1.074 98 Y CB 0.383 38.693 38.460 -0.250 0.000 1.330 98 Y HN 0.230 nan 8.280 nan 0.000 0.458 99 P HA 0.224 nan 4.420 nan 0.000 0.271 99 P C -0.377 176.706 177.300 -0.362 0.000 1.218 99 P CA -0.059 62.361 63.100 -1.133 0.000 0.780 99 P CB 1.231 32.401 31.700 -0.884 0.000 0.901 100 T N -1.308 113.074 114.554 -0.288 0.000 3.305 100 T HA 0.412 4.762 4.350 0.001 0.000 0.348 100 T C -2.805 171.850 174.700 -0.074 0.000 1.394 100 T CA -2.208 59.835 62.100 -0.095 0.000 1.549 100 T CB -0.050 68.795 68.868 -0.037 0.000 0.962 100 T HN 0.094 nan 8.240 nan 0.000 0.609 101 P HA 0.222 nan 4.420 nan 0.000 0.266 101 P C 0.971 178.262 177.300 -0.015 0.000 1.195 101 P CA -0.492 62.586 63.100 -0.036 0.000 0.768 101 P CB 0.813 32.493 31.700 -0.034 0.000 0.838 102 L N 1.426 122.648 121.223 -0.001 0.000 2.156 102 L HA -0.005 4.336 4.340 0.001 0.000 0.208 102 L C 0.979 177.850 176.870 0.001 0.000 1.095 102 L CA 1.003 55.845 54.840 0.003 0.000 0.770 102 L CB -0.127 41.938 42.059 0.010 0.000 0.914 102 L HN 0.196 nan 8.230 nan 0.000 0.439 115 T N -1.659 112.894 114.554 -0.002 0.000 2.856 115 T HA 0.115 4.465 4.350 0.001 0.000 0.306 115 T C 1.507 176.219 174.700 0.020 0.000 1.062 115 T CA -0.710 61.393 62.100 0.006 0.000 1.083 115 T CB 0.847 69.720 68.868 0.008 0.000 0.984 115 T HN 0.226 nan 8.240 nan 0.000 0.542 116 V N 1.333 121.258 119.914 0.018 0.000 2.332 116 V HA -0.125 3.995 4.120 0.001 0.000 0.248 116 V C 2.851 178.964 176.094 0.033 0.000 1.055 116 V CA 1.818 64.134 62.300 0.027 0.000 1.038 116 V CB -0.840 30.992 31.823 0.015 0.000 0.651 116 V HN 0.868 nan 8.190 nan 0.000 0.450 117 E N -0.088 120.127 120.200 0.024 0.000 2.274 117 E HA -0.119 4.232 4.350 0.001 0.000 0.194 117 E C 2.312 178.933 176.600 0.035 0.000 0.996 117 E CA 1.345 57.759 56.400 0.024 0.000 0.840 117 E CB -0.270 29.439 29.700 0.016 0.000 0.772 117 E HN 0.606 nan 8.360 nan 0.000 0.491 118 T N 1.489 116.069 114.554 0.042 0.000 2.777 118 T HA -0.129 4.222 4.350 0.001 0.000 0.266 118 T C 1.895 176.655 174.700 0.099 0.000 1.040 118 T CA 0.993 63.128 62.100 0.058 0.000 1.141 118 T CB -0.056 68.841 68.868 0.048 0.000 0.868 118 T HN 0.222 nan 8.240 nan 0.000 0.444 119 Q N 0.394 120.267 119.800 0.121 0.000 2.061 119 Q HA -0.096 4.245 4.340 0.001 0.000 0.204 119 Q C 2.555 178.615 176.000 0.100 0.000 0.984 119 Q CA 1.260 57.179 55.803 0.194 0.000 0.846 119 Q CB -0.538 28.317 28.738 0.194 0.000 0.902 119 Q HN 0.332 nan 8.270 nan 0.000 0.421 120 V N 1.157 121.106 119.914 0.058 0.000 2.287 120 V HA -0.333 3.788 4.120 0.001 0.000 0.248 120 V C 2.321 178.432 176.094 0.029 0.000 1.053 120 V CA 1.990 64.307 62.300 0.029 0.000 1.027 120 V CB -1.073 30.761 31.823 0.018 0.000 0.646 120 V HN 0.444 nan 8.190 nan 0.000 0.447 121 A N -0.617 122.227 122.820 0.039 0.000 1.902 121 A HA -0.251 4.069 4.320 0.001 0.000 0.217 121 A C 2.184 179.793 177.584 0.041 0.000 1.181 121 A CA 2.030 54.088 52.037 0.034 0.000 0.623 121 A CB -0.443 18.578 19.000 0.035 0.000 0.818 121 A HN 0.657 nan 8.150 nan 0.000 0.443 122 E N -0.389 119.855 120.200 0.073 0.000 2.028 122 E HA -0.067 4.284 4.350 0.001 0.000 0.190 122 E C 2.033 178.664 176.600 0.052 0.000 0.984 122 E CA 1.080 57.535 56.400 0.091 0.000 0.800 122 E CB -0.237 29.582 29.700 0.198 0.000 0.758 122 E HN 0.600 nan 8.360 nan 0.000 0.448 123 L N 0.734 121.962 121.223 0.008 0.000 2.072 123 L HA -0.122 4.219 4.340 0.001 0.000 0.205 123 L C 2.312 179.178 176.870 -0.006 0.000 1.079 123 L CA 0.492 55.312 54.840 -0.034 0.000 0.752 123 L CB -0.178 41.813 42.059 -0.115 0.000 0.906 123 L HN 0.180 nan 8.230 nan 0.000 0.436 124 I N -0.144 120.422 120.570 -0.008 0.000 2.500 124 I HA -0.050 4.120 4.170 0.001 0.000 0.252 124 I C 2.587 178.701 176.117 -0.006 0.000 1.142 124 I CA 1.250 62.541 61.300 -0.015 0.000 1.451 124 I CB -1.886 36.103 38.000 -0.018 0.000 1.093 124 I HN 0.182 nan 8.210 nan 0.000 0.430 125 G N 1.539 110.343 108.800 0.006 0.000 2.453 125 G HA2 -0.277 3.684 3.960 0.001 0.000 0.215 125 G HA3 -0.277 3.684 3.960 0.001 0.000 0.215 125 G C 1.752 176.656 174.900 0.007 0.000 1.201 125 G CA 1.903 47.008 45.100 0.009 0.000 0.784 125 G HN 0.446 nan 8.290 nan 0.000 0.545 126 T N -0.593 113.969 114.554 0.014 0.000 2.708 126 T HA -0.112 4.238 4.350 0.001 0.000 0.266 126 T C 2.043 176.751 174.700 0.013 0.000 1.037 126 T CA 1.478 63.588 62.100 0.017 0.000 1.146 126 T CB -0.334 68.564 68.868 0.051 0.000 0.865 126 T HN 0.216 nan 8.240 nan 0.000 0.435 127 N N 1.303 120.010 118.700 0.011 0.000 2.446 127 N HA 0.256 4.997 4.740 0.001 0.000 0.179 127 N C 1.629 177.122 175.510 -0.028 0.000 1.054 127 N CA 1.076 54.117 53.050 -0.015 0.000 0.905 127 N CB 0.169 38.624 38.487 -0.053 0.000 0.973 127 N HN 0.676 nan 8.380 nan 0.000 0.448 128 A N -0.073 122.739 122.820 -0.013 0.000 1.773 128 A HA 0.293 4.614 4.320 0.001 0.000 0.210 128 A C 1.866 179.476 177.584 0.043 0.000 1.775 128 A CA -0.211 51.825 52.037 -0.002 0.000 1.157 128 A CB -0.098 18.886 19.000 -0.028 0.000 1.119 128 A HN -0.003 nan 8.150 nan 0.000 0.501 129 I N 0.799 121.391 120.570 0.037 0.000 2.233 129 I HA -0.147 4.023 4.170 0.001 0.000 0.243 129 I C 2.891 179.090 176.117 0.138 0.000 1.093 129 I CA 1.191 62.546 61.300 0.093 0.000 1.380 129 I CB -0.250 37.778 38.000 0.048 0.000 1.067 129 I HN 0.342 nan 8.210 nan 0.000 0.413 130 A N 1.356 124.209 122.820 0.055 0.000 1.877 130 A HA -0.104 4.217 4.320 0.001 0.000 0.216 130 A C 0.078 177.666 177.584 0.006 0.000 1.186 130 A CA 1.692 53.738 52.037 0.015 0.000 0.620 130 A CB -1.932 17.047 19.000 -0.035 0.000 0.822 130 A HN 0.245 nan 8.150 nan 0.000 0.443 131 P HA -0.197 nan 4.420 nan 0.000 0.216 131 P C 1.488 178.808 177.300 0.033 0.000 1.153 131 P CA 1.318 64.417 63.100 -0.002 0.000 0.858 131 P CB -0.178 31.522 31.700 0.000 0.000 0.789 132 F N 0.140 120.063 119.950 -0.045 0.000 2.102 132 F HA -0.178 4.351 4.527 0.002 0.000 0.298 132 F C 1.911 177.696 175.800 -0.025 0.000 1.105 132 F CA 1.572 59.552 58.000 -0.033 0.000 1.239 132 F CB -1.007 37.976 39.000 -0.028 0.000 0.991 132 F HN -0.248 nan 8.300 nan 0.000 0.474 133 L N -0.187 120.926 121.223 -0.184 0.000 2.093 133 L HA -0.192 4.149 4.340 0.001 0.000 0.208 133 L C 2.495 179.246 176.870 -0.199 0.000 1.085 133 L CA 1.011 55.692 54.840 -0.266 0.000 0.755 133 L CB -0.738 41.293 42.059 -0.046 0.000 0.904 133 L HN 0.231 nan 8.230 nan 0.000 0.435 134 L N -0.874 120.278 121.223 -0.117 0.000 2.083 134 L HA -0.188 4.152 4.340 0.001 0.000 0.209 134 L C 2.613 179.449 176.870 -0.056 0.000 1.083 134 L CA 1.349 56.147 54.840 -0.070 0.000 0.752 134 L CB -0.798 41.219 42.059 -0.070 0.000 0.899 134 L HN 0.239 nan 8.230 nan 0.000 0.433 135 T N -0.399 114.082 114.554 -0.122 0.000 2.708 135 T HA -0.275 4.076 4.350 0.001 0.000 0.266 135 T C 1.838 176.482 174.700 -0.094 0.000 1.037 135 T CA 1.709 63.745 62.100 -0.106 0.000 1.146 135 T CB -0.187 68.607 68.868 -0.123 0.000 0.865 135 T HN 0.283 nan 8.240 nan 0.000 0.435 136 M N 0.999 120.441 119.600 -0.262 0.000 2.065 136 M HA -0.153 4.328 4.480 0.001 0.000 0.259 136 M C 2.354 178.575 176.300 -0.132 0.000 1.069 136 M CA 1.704 56.848 55.300 -0.261 0.000 1.110 136 M CB -0.214 32.122 32.600 -0.441 0.000 1.328 136 M HN 0.114 nan 8.290 nan 0.000 0.405 137 S N 0.215 115.858 115.700 -0.095 0.000 2.368 137 S HA -0.155 4.316 4.470 0.001 0.000 0.225 137 S C 1.524 176.141 174.600 0.030 0.000 1.030 137 S CA 1.511 59.687 58.200 -0.041 0.000 0.999 137 S CB -0.663 62.526 63.200 -0.019 0.000 0.844 137 S HN 0.614 nan 8.310 nan 0.000 0.459 138 F N 2.519 122.437 119.950 -0.054 0.000 2.069 138 F HA -0.167 4.360 4.527 0.001 0.000 0.298 138 F C 2.343 178.128 175.800 -0.025 0.000 1.113 138 F CA 1.317 59.321 58.000 0.007 0.000 1.214 138 F CB -0.641 38.351 39.000 -0.015 0.000 0.978 138 F HN 0.183 nan 8.300 nan 0.000 0.474 139 A N -0.396 122.478 122.820 0.090 0.000 1.898 139 A HA -0.224 4.097 4.320 0.001 0.000 0.216 139 A C 2.062 179.508 177.584 -0.230 0.000 1.181 139 A CA 1.621 53.595 52.037 -0.104 0.000 0.620 139 A CB -0.995 17.923 19.000 -0.136 0.000 0.819 139 A HN 0.521 nan 8.150 nan 0.000 0.442 140 Q N -0.289 119.402 119.800 -0.181 0.000 2.135 140 Q HA -0.123 4.217 4.340 0.001 0.000 0.204 140 Q C 1.968 177.851 176.000 -0.195 0.000 0.981 140 Q CA 1.500 57.196 55.803 -0.178 0.000 0.856 140 Q CB -0.166 28.487 28.738 -0.142 0.000 0.902 140 Q HN 0.452 nan 8.270 nan 0.000 0.425 141 R N 0.090 120.454 120.500 -0.227 0.000 2.276 141 R HA 0.055 4.395 4.340 0.001 0.000 0.203 141 R C 0.351 176.494 176.300 -0.260 0.000 1.017 141 R CA 0.303 56.200 56.100 -0.338 0.000 1.010 141 R CB 0.002 30.005 30.300 -0.495 0.000 0.900 141 R HN 0.393 nan 8.270 nan 0.000 0.469 153 N N 2.753 121.481 118.700 0.046 0.000 2.725 153 N HA 0.356 5.096 4.740 0.001 0.000 0.248 153 N C -1.402 174.167 175.510 0.100 0.000 1.402 153 N CA -0.365 52.720 53.050 0.059 0.000 0.766 153 N CB 0.355 38.867 38.487 0.042 0.000 1.223 153 N HN 0.739 nan 8.380 nan 0.000 0.515 154 L N 1.491 122.786 121.223 0.121 0.000 2.305 154 L HA 0.587 4.927 4.340 0.001 0.000 0.281 154 L C 0.454 177.425 176.870 0.169 0.000 1.085 154 L CA -0.375 54.589 54.840 0.207 0.000 0.813 154 L CB 1.114 43.313 42.059 0.234 0.000 1.157 154 L HN 0.567 nan 8.230 nan 0.000 0.436 155 S N 3.355 119.139 115.700 0.140 0.000 2.588 155 S HA 0.713 5.183 4.470 0.001 0.000 0.269 155 S C -1.084 173.396 174.600 -0.199 0.000 1.157 155 S CA -0.902 57.291 58.200 -0.013 0.000 0.824 155 S CB 1.668 64.847 63.200 -0.035 0.000 1.126 155 S HN 0.414 nan 8.310 nan 0.000 0.464 156 I N 1.428 121.853 120.570 -0.241 0.000 2.509 156 I HA 0.609 4.779 4.170 0.001 0.000 0.293 156 I C -1.191 174.812 176.117 -0.190 0.000 1.020 156 I CA -1.126 59.981 61.300 -0.322 0.000 1.088 156 I CB 2.230 40.011 38.000 -0.364 0.000 1.267 156 I HN 0.523 nan 8.210 nan 0.000 0.430 157 V N 5.181 124.990 119.914 -0.174 0.000 2.483 157 V HA 0.389 4.509 4.120 0.001 0.000 0.297 157 V C -0.495 175.535 176.094 -0.106 0.000 1.027 157 V CA -0.808 61.421 62.300 -0.119 0.000 0.855 157 V CB 1.698 33.460 31.823 -0.102 0.000 0.995 157 V HN 0.618 nan 8.190 nan 0.000 0.424 158 N N 4.472 123.121 118.700 -0.086 0.000 2.426 158 N HA 0.408 5.148 4.740 0.001 0.000 0.275 158 N C -0.768 174.705 175.510 -0.061 0.000 1.019 158 N CA -0.571 52.435 53.050 -0.073 0.000 0.941 158 N CB 2.094 40.541 38.487 -0.066 0.000 1.123 158 N HN 0.423 nan 8.380 nan 0.000 0.486 159 L N 2.734 123.924 121.223 -0.055 0.000 2.342 159 L HA 0.219 4.559 4.340 0.001 0.000 0.285 159 L C 0.693 177.530 176.870 -0.055 0.000 1.095 159 L CA -0.014 54.797 54.840 -0.049 0.000 0.843 159 L CB -0.449 41.586 42.059 -0.040 0.000 1.201 159 L HN 0.546 nan 8.230 nan 0.000 0.445 160 C N 2.529 121.790 119.300 -0.064 0.000 1.860 160 C HA 0.526 4.986 4.460 0.001 0.000 0.305 160 C C 0.473 175.416 174.990 -0.080 0.000 2.992 160 C CA -0.455 58.513 59.018 -0.083 0.000 1.874 160 C CB 1.579 29.267 27.740 -0.086 0.000 2.420 160 C HN 0.766 nan 8.230 nan 0.000 0.313 161 D N -1.289 119.055 120.400 -0.093 0.000 2.738 161 D HA 0.362 5.002 4.640 0.001 0.000 0.218 161 D C 0.095 176.348 176.300 -0.079 0.000 1.345 161 D CA -0.142 53.813 54.000 -0.075 0.000 0.943 161 D CB 1.550 42.326 40.800 -0.039 0.000 1.514 161 D HN 0.532 nan 8.370 nan 0.000 0.585 162 A N 3.801 126.582 122.820 -0.066 0.000 2.121 162 A HA -0.072 4.249 4.320 0.001 0.000 0.218 162 A C 1.512 179.076 177.584 -0.033 0.000 1.154 162 A CA 0.884 52.892 52.037 -0.049 0.000 0.679 162 A CB -0.157 18.819 19.000 -0.039 0.000 0.795 162 A HN 0.558 nan 8.150 nan 0.000 0.458 163 M N 0.375 119.958 119.600 -0.029 0.000 2.475 163 M HA 0.066 4.546 4.480 0.001 0.000 0.261 163 M C 1.654 177.972 176.300 0.029 0.000 1.177 163 M CA 0.266 55.572 55.300 0.010 0.000 0.979 163 M CB -0.496 32.109 32.600 0.008 0.000 1.482 163 M HN 0.370 nan 8.290 nan 0.000 0.484 164 V N -1.662 118.235 119.914 -0.027 0.000 2.568 164 V HA -0.175 3.946 4.120 0.001 0.000 0.253 164 V C 1.156 177.319 176.094 0.115 0.000 1.072 164 V CA 1.785 64.057 62.300 -0.047 0.000 1.084 164 V CB -0.663 30.920 31.823 -0.401 0.000 0.676 164 V HN 0.284 nan 8.190 nan 0.000 0.469 165 D N -0.235 120.217 120.400 0.087 0.000 2.349 165 D HA 0.150 4.791 4.640 0.001 0.000 0.214 165 D C 0.709 177.076 176.300 0.112 0.000 1.063 165 D CA 0.350 54.432 54.000 0.136 0.000 0.847 165 D CB 0.477 41.337 40.800 0.100 0.000 0.933 165 D HN 0.629 nan 8.370 nan 0.000 0.513 166 Q N 1.043 120.907 119.800 0.106 0.000 3.048 166 Q HA 0.211 4.551 4.340 0.001 0.000 0.337 166 Q C -2.499 173.578 176.000 0.129 0.000 0.845 166 Q CA -1.256 54.612 55.803 0.110 0.000 0.942 166 Q CB 2.231 31.030 28.738 0.102 0.000 1.454 166 Q HN 0.061 nan 8.270 nan 0.000 0.392 167 P HA 0.086 nan 4.420 nan 0.000 0.274 167 P C -0.195 177.201 177.300 0.160 0.000 1.237 167 P CA -0.396 62.799 63.100 0.157 0.000 0.793 167 P CB 0.946 32.759 31.700 0.189 0.000 0.977 168 C N 2.302 121.672 119.300 0.117 0.000 2.611 168 C HA 0.084 4.544 4.460 0.001 0.000 0.416 168 C C 1.282 176.430 174.990 0.262 0.000 1.366 168 C CA -0.188 58.890 59.018 0.100 0.000 1.761 168 C CB -1.400 26.129 27.740 -0.352 0.000 2.619 168 C HN 0.590 nan 8.230 nan 0.000 0.606 169 M N 4.206 123.966 119.600 0.267 0.000 2.260 169 M HA 0.366 4.847 4.480 0.001 0.000 0.348 169 M C 0.973 177.477 176.300 0.340 0.000 1.342 169 M CA 1.214 56.664 55.300 0.250 0.000 1.040 169 M CB -0.422 32.288 32.600 0.183 0.000 1.810 169 M HN 1.207 nan 8.290 nan 0.000 0.453 170 A N 4.043 126.995 122.820 0.220 0.000 2.952 170 A HA -0.215 4.105 4.320 0.001 0.000 0.252 170 A C 0.158 177.754 177.584 0.020 0.000 1.323 170 A CA 1.284 53.382 52.037 0.101 0.000 0.957 170 A CB -2.742 16.270 19.000 0.020 0.000 1.130 170 A HN 0.788 nan 8.150 nan 0.000 0.799 171 F N 0.991 120.974 119.950 0.055 0.000 2.983 171 F HA 0.257 4.783 4.527 -0.001 0.000 0.307 171 F C 1.831 177.700 175.800 0.115 0.000 1.218 171 F CA 0.492 58.534 58.000 0.070 0.000 1.323 171 F CB 0.160 39.222 39.000 0.102 0.000 0.989 171 F HN 0.396 nan 8.300 nan 0.000 0.509 172 S N -0.618 115.182 115.700 0.167 0.000 2.368 172 S HA -0.197 4.274 4.470 0.001 0.000 0.225 172 S C 1.999 176.658 174.600 0.099 0.000 1.030 172 S CA 1.060 59.334 58.200 0.122 0.000 0.999 172 S CB -0.528 62.710 63.200 0.063 0.000 0.844 172 S HN 0.495 nan 8.310 nan 0.000 0.459 173 L N -0.267 120.997 121.223 0.067 0.000 2.046 173 L HA -0.061 4.279 4.340 0.001 0.000 0.208 173 L C 2.677 179.582 176.870 0.058 0.000 1.077 173 L CA 1.885 56.746 54.840 0.035 0.000 0.747 173 L CB -0.656 41.402 42.059 -0.003 0.000 0.896 173 L HN 0.364 nan 8.230 nan 0.000 0.432 174 Y N 0.999 121.311 120.300 0.020 0.000 2.128 174 Y HA -0.311 4.239 4.550 0.001 0.000 0.284 174 Y C 2.538 178.514 175.900 0.126 0.000 1.154 174 Y CA 1.828 59.980 58.100 0.088 0.000 1.149 174 Y CB -0.376 38.231 38.460 0.244 0.000 0.976 174 Y HN 0.196 nan 8.280 nan 0.000 0.505 175 N N 0.108 118.847 118.700 0.064 0.000 2.120 175 N HA -0.190 4.551 4.740 0.001 0.000 0.188 175 N C 1.876 177.415 175.510 0.049 0.000 1.024 175 N CA 1.905 54.972 53.050 0.029 0.000 0.852 175 N CB -0.338 38.277 38.487 0.213 0.000 1.003 175 N HN 0.486 nan 8.380 nan 0.000 0.424 176 M N 0.069 119.686 119.600 0.027 0.000 2.108 176 M HA -0.100 4.381 4.480 0.001 0.000 0.261 176 M C 2.287 178.577 176.300 -0.016 0.000 1.066 176 M CA 1.732 57.036 55.300 0.007 0.000 1.107 176 M CB -0.605 31.986 32.600 -0.014 0.000 1.356 176 M HN 0.140 nan 8.290 nan 0.000 0.406 177 G N 0.369 109.120 108.800 -0.082 0.000 2.418 177 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 177 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 177 G C 1.688 176.500 174.900 -0.148 0.000 1.158 177 G CA 0.771 45.805 45.100 -0.110 0.000 0.771 177 G HN 0.236 nan 8.290 nan 0.000 0.545 178 K N 0.122 120.363 120.400 -0.265 0.000 2.103 178 K HA -0.005 4.316 4.320 0.001 0.000 0.204 178 K C 2.081 178.575 176.600 -0.177 0.000 1.052 178 K CA 0.644 56.769 56.287 -0.270 0.000 0.945 178 K CB -0.572 31.671 32.500 -0.428 0.000 0.722 178 K HN 0.427 nan 8.250 nan 0.000 0.443 179 H N 0.533 119.525 119.070 -0.129 0.000 2.321 179 H HA -0.050 4.507 4.556 0.002 0.000 0.300 179 H C 1.947 177.234 175.328 -0.068 0.000 1.087 179 H CA 1.571 57.572 56.048 -0.078 0.000 1.319 179 H CB 0.110 29.837 29.762 -0.059 0.000 1.379 179 H HN 0.188 nan 8.280 nan 0.000 0.501 180 A N 1.073 123.922 122.820 0.048 0.000 1.940 180 A HA -0.165 4.155 4.320 0.001 0.000 0.219 180 A C 2.485 180.057 177.584 -0.019 0.000 1.176 180 A CA 1.393 53.429 52.037 -0.002 0.000 0.631 180 A CB -0.751 18.232 19.000 -0.029 0.000 0.814 180 A HN 0.294 nan 8.150 nan 0.000 0.446 181 L N -0.161 121.037 121.223 -0.041 0.000 2.141 181 L HA -0.085 4.255 4.340 0.001 0.000 0.209 181 L C 2.380 179.223 176.870 -0.046 0.000 1.094 181 L CA 1.600 56.413 54.840 -0.045 0.000 0.763 181 L CB -0.419 41.599 42.059 -0.069 0.000 0.908 181 L HN 0.167 nan 8.230 nan 0.000 0.437 182 V N -0.053 119.824 119.914 -0.063 0.000 2.287 182 V HA -0.259 3.862 4.120 0.001 0.000 0.248 182 V C 2.624 178.705 176.094 -0.021 0.000 1.053 182 V CA 1.898 64.166 62.300 -0.055 0.000 1.027 182 V CB -1.742 30.032 31.823 -0.082 0.000 0.646 182 V HN 0.609 nan 8.190 nan 0.000 0.447 183 G N -0.102 108.696 108.800 -0.005 0.000 2.440 183 G HA2 -0.284 3.676 3.960 0.001 0.000 0.218 183 G HA3 -0.284 3.676 3.960 0.001 0.000 0.218 183 G C 1.593 176.497 174.900 0.007 0.000 1.154 183 G CA 1.280 46.382 45.100 0.004 0.000 0.767 183 G HN 0.452 nan 8.290 nan 0.000 0.552 184 L N 0.972 122.202 121.223 0.010 0.000 2.046 184 L HA -0.002 4.339 4.340 0.001 0.000 0.208 184 L C 2.882 179.766 176.870 0.024 0.000 1.077 184 L CA 2.664 57.528 54.840 0.039 0.000 0.747 184 L CB -1.059 41.036 42.059 0.060 0.000 0.896 184 L HN 0.192 nan 8.230 nan 0.000 0.432 185 T N -0.512 114.041 114.554 -0.002 0.000 2.684 185 T HA -0.241 4.109 4.350 0.001 0.000 0.267 185 T C 1.813 176.508 174.700 -0.008 0.000 1.036 185 T CA 1.993 64.084 62.100 -0.016 0.000 1.148 185 T CB -0.223 68.627 68.868 -0.030 0.000 0.863 185 T HN 0.511 nan 8.240 nan 0.000 0.436 186 Q N 0.539 120.337 119.800 -0.003 0.000 2.016 186 Q HA -0.037 4.304 4.340 0.001 0.000 0.200 186 Q C 2.840 178.847 176.000 0.011 0.000 0.978 186 Q CA 1.433 57.236 55.803 0.001 0.000 0.833 186 Q CB -0.226 28.513 28.738 0.002 0.000 0.895 186 Q HN 0.376 nan 8.270 nan 0.000 0.427 187 S N 0.828 116.541 115.700 0.021 0.000 2.368 187 S HA -0.170 4.300 4.470 0.001 0.000 0.225 187 S C 2.053 176.680 174.600 0.045 0.000 1.030 187 S CA 1.140 59.361 58.200 0.035 0.000 0.999 187 S CB -0.292 62.935 63.200 0.045 0.000 0.844 187 S HN 0.492 nan 8.310 nan 0.000 0.459 188 A N 1.393 124.240 122.820 0.045 0.000 1.930 188 A HA 0.217 4.537 4.320 0.001 0.000 0.217 188 A C 2.337 179.939 177.584 0.031 0.000 1.175 188 A CA 1.525 53.587 52.037 0.042 0.000 0.627 188 A CB -1.017 18.000 19.000 0.027 0.000 0.815 188 A HN 0.495 nan 8.150 nan 0.000 0.443 189 A N -0.204 122.624 122.820 0.013 0.000 1.883 189 A HA -0.115 4.205 4.320 0.001 0.000 0.217 189 A C 2.150 179.743 177.584 0.015 0.000 1.186 189 A CA 1.829 53.869 52.037 0.004 0.000 0.624 189 A CB -0.705 18.286 19.000 -0.014 0.000 0.822 189 A HN 0.676 nan 8.150 nan 0.000 0.444 190 L N -0.203 121.031 121.223 0.018 0.000 2.012 190 L HA -0.168 4.172 4.340 0.001 0.000 0.210 190 L C 2.359 179.256 176.870 0.046 0.000 1.073 190 L CA 2.766 57.619 54.840 0.022 0.000 0.748 190 L CB -0.449 41.622 42.059 0.021 0.000 0.891 190 L HN 0.617 nan 8.230 nan 0.000 0.431 191 E N -1.074 119.167 120.200 0.068 0.000 2.230 191 E HA -0.109 4.242 4.350 0.001 0.000 0.192 191 E C 1.956 178.667 176.600 0.185 0.000 0.987 191 E CA 0.631 57.094 56.400 0.106 0.000 0.841 191 E CB -0.001 29.756 29.700 0.096 0.000 0.783 191 E HN 0.578 nan 8.360 nan 0.000 0.481 192 L N 0.006 121.326 121.223 0.162 0.000 2.585 192 L HA 0.249 4.589 4.340 0.001 0.000 0.226 192 L C 2.323 179.337 176.870 0.240 0.000 1.113 192 L CA 0.273 55.264 54.840 0.251 0.000 0.876 192 L CB -0.000 42.134 42.059 0.125 0.000 1.072 192 L HN 0.140 nan 8.230 nan 0.000 0.468 193 A N 1.572 124.466 122.820 0.122 0.000 1.917 193 A HA -0.138 4.182 4.320 0.001 0.000 0.219 193 A C -0.048 177.558 177.584 0.038 0.000 1.182 193 A CA 1.656 53.726 52.037 0.055 0.000 0.633 193 A CB -1.681 17.319 19.000 0.001 0.000 0.819 193 A HN 0.277 nan 8.150 nan 0.000 0.448 194 P HA -0.132 nan 4.420 nan 0.000 0.221 194 P C 0.362 177.529 177.300 -0.222 0.000 1.145 194 P CA 0.999 64.008 63.100 -0.150 0.000 0.795 194 P CB -0.182 31.358 31.700 -0.267 0.000 0.775 195 Y N -1.767 118.542 120.300 0.014 0.000 2.466 195 Y HA 0.333 4.883 4.550 0.000 0.000 0.272 195 Y C 1.894 177.810 175.900 0.027 0.000 1.169 195 Y CA 0.436 58.548 58.100 0.020 0.000 1.285 195 Y CB -0.607 37.869 38.460 0.026 0.000 1.078 195 Y HN -0.031 nan 8.280 nan 0.000 0.523 196 G N 1.067 109.947 108.800 0.134 0.000 2.153 196 G HA2 -0.314 3.647 3.960 0.001 0.000 0.252 196 G HA3 -0.314 3.647 3.960 0.001 0.000 0.252 196 G C -0.000 174.969 174.900 0.116 0.000 0.994 196 G CA 0.130 45.287 45.100 0.095 0.000 0.698 196 G HN 0.367 nan 8.290 nan 0.000 0.521 197 I N 1.189 121.852 120.570 0.156 0.000 2.297 197 I HA 0.347 4.517 4.170 0.001 0.000 0.291 197 I C 1.024 177.192 176.117 0.085 0.000 1.033 197 I CA -0.695 60.700 61.300 0.158 0.000 1.253 197 I CB 0.735 38.869 38.000 0.225 0.000 1.396 197 I HN 0.037 nan 8.210 nan 0.000 0.476 198 R N 4.882 125.408 120.500 0.042 0.000 2.490 198 R HA 0.644 4.984 4.340 0.001 0.000 0.278 198 R C -0.962 175.318 176.300 -0.033 0.000 1.069 198 R CA -0.640 55.456 56.100 -0.008 0.000 1.080 198 R CB 1.538 31.820 30.300 -0.031 0.000 1.030 198 R HN 0.348 nan 8.270 nan 0.000 0.491 199 V N 3.234 123.123 119.914 -0.043 0.000 2.488 199 V HA 0.331 4.451 4.120 0.001 0.000 0.293 199 V C -0.636 175.426 176.094 -0.055 0.000 1.027 199 V CA -0.900 61.364 62.300 -0.061 0.000 0.862 199 V CB 1.380 33.175 31.823 -0.046 0.000 1.008 199 V HN 0.792 nan 8.190 nan 0.000 0.428 200 N N 2.153 120.815 118.700 -0.064 0.000 2.629 200 N HA 0.784 5.525 4.740 0.001 0.000 0.279 200 N C -0.276 175.204 175.510 -0.049 0.000 1.344 200 N CA -0.374 52.648 53.050 -0.047 0.000 0.789 200 N CB 2.912 41.373 38.487 -0.043 0.000 1.508 200 N HN 0.778 nan 8.380 nan 0.000 0.516 201 G N -0.623 108.157 108.800 -0.034 0.000 2.574 201 G HA2 0.601 4.562 3.960 0.001 0.000 0.299 201 G HA3 0.601 4.562 3.960 0.001 0.000 0.299 201 G C -1.407 173.480 174.900 -0.022 0.000 1.298 201 G CA -0.335 44.742 45.100 -0.037 0.000 0.952 201 G HN 0.252 nan 8.290 nan 0.000 0.477 202 V N 0.470 120.367 119.914 -0.029 0.000 2.444 202 V HA 0.684 4.804 4.120 0.001 0.000 0.294 202 V C 0.086 176.158 176.094 -0.037 0.000 1.022 202 V CA -0.709 61.578 62.300 -0.021 0.000 0.850 202 V CB 1.535 33.349 31.823 -0.016 0.000 0.992 202 V HN 1.148 nan 8.190 nan 0.000 0.426 203 A N 7.490 130.288 122.820 -0.037 0.000 2.394 203 A HA 0.823 5.144 4.320 0.001 0.000 0.333 203 A C -2.754 174.798 177.584 -0.053 0.000 1.397 203 A CA -1.624 50.382 52.037 -0.051 0.000 0.884 203 A CB 0.511 19.480 19.000 -0.052 0.000 1.147 203 A HN 0.588 nan 8.150 nan 0.000 0.505 204 P HA 0.302 nan 4.420 nan 0.000 0.274 204 P C 0.944 178.189 177.300 -0.091 0.000 1.237 204 P CA 0.171 63.225 63.100 -0.076 0.000 0.793 204 P CB 1.345 32.989 31.700 -0.094 0.000 0.977 205 G N 0.555 109.303 108.800 -0.088 0.000 2.548 205 G HA2 0.141 4.101 3.960 0.001 0.000 0.221 205 G HA3 0.141 4.101 3.960 0.001 0.000 0.221 205 G C -0.389 174.410 174.900 -0.168 0.000 1.796 205 G CA 0.130 45.172 45.100 -0.097 0.000 0.889 205 G HN 0.514 nan 8.290 nan 0.000 0.599 206 V N 1.117 120.950 119.914 -0.134 0.000 2.350 206 V HA 0.631 4.751 4.120 0.001 0.000 0.276 206 V C 0.161 176.184 176.094 -0.119 0.000 1.028 206 V CA 0.087 62.280 62.300 -0.178 0.000 0.860 206 V CB 1.011 32.763 31.823 -0.117 0.000 0.990 206 V HN 0.549 nan 8.190 nan 0.000 0.453 207 S N 5.610 121.223 115.700 -0.145 0.000 3.831 207 S HA 0.585 5.055 4.470 0.001 0.000 0.222 207 S C -0.077 174.463 174.600 -0.101 0.000 1.036 207 S CA -0.729 57.410 58.200 -0.101 0.000 1.519 207 S CB 0.511 63.653 63.200 -0.098 0.000 1.039 207 S HN 0.645 nan 8.310 nan 0.000 0.690 208 L N 2.764 123.935 121.223 -0.086 0.000 2.584 208 L HA 0.143 4.483 4.340 0.001 0.000 0.272 208 L C -0.374 176.442 176.870 -0.091 0.000 1.195 208 L CA -0.057 54.742 54.840 -0.068 0.000 0.920 208 L CB -0.418 41.611 42.059 -0.050 0.000 1.173 208 L HN 0.476 nan 8.230 nan 0.000 0.489 209 L N 5.632 126.816 121.223 -0.065 0.000 2.464 209 L HA 0.253 4.594 4.340 0.001 0.000 0.264 209 L C -1.789 175.063 176.870 -0.030 0.000 1.199 209 L CA -1.705 53.094 54.840 -0.069 0.000 0.818 209 L CB 0.046 42.091 42.059 -0.023 0.000 1.102 209 L HN 0.408 nan 8.230 nan 0.000 0.473 210 P HA -0.020 nan 4.420 nan 0.000 0.266 210 P C 0.751 178.082 177.300 0.051 0.000 1.195 210 P CA -0.236 62.896 63.100 0.053 0.000 0.768 210 P CB 0.592 32.375 31.700 0.137 0.000 0.838 211 V N 2.627 122.570 119.914 0.048 0.000 2.407 211 V HA -0.273 3.848 4.120 0.001 0.000 0.248 211 V C 2.243 178.364 176.094 0.045 0.000 1.055 211 V CA 2.569 64.892 62.300 0.039 0.000 1.049 211 V CB -1.510 30.333 31.823 0.033 0.000 0.662 211 V HN 0.689 nan 8.190 nan 0.000 0.455 212 A N -0.835 122.020 122.820 0.057 0.000 2.066 212 A HA 0.030 4.351 4.320 0.001 0.000 0.218 212 A C 1.455 179.076 177.584 0.063 0.000 1.157 212 A CA 0.503 52.573 52.037 0.055 0.000 0.670 212 A CB -0.340 18.695 19.000 0.058 0.000 0.804 212 A HN 0.533 nan 8.150 nan 0.000 0.453 213 M N 0.846 120.492 119.600 0.077 0.000 2.239 213 M HA 0.361 4.841 4.480 0.001 0.000 0.348 213 M C 0.661 177.006 176.300 0.075 0.000 1.239 213 M CA 0.110 55.464 55.300 0.090 0.000 1.114 213 M CB 0.495 33.158 32.600 0.105 0.000 1.641 213 M HN 0.269 nan 8.290 nan 0.000 0.453 214 G N 2.673 111.520 108.800 0.077 0.000 2.569 214 G HA2 0.088 4.048 3.960 0.001 0.000 0.249 214 G HA3 0.088 4.048 3.960 0.001 0.000 0.249 214 G C 0.248 175.187 174.900 0.066 0.000 1.216 214 G CA -0.446 44.691 45.100 0.062 0.000 0.845 214 G HN 0.919 nan 8.290 nan 0.000 0.568 215 E N 0.115 120.345 120.200 0.050 0.000 2.077 215 E HA -0.150 4.200 4.350 0.001 0.000 0.193 215 E C 2.568 179.199 176.600 0.052 0.000 0.989 215 E CA 1.508 57.937 56.400 0.048 0.000 0.800 215 E CB 0.032 29.752 29.700 0.034 0.000 0.746 215 E HN 0.659 nan 8.360 nan 0.000 0.452 216 E N 0.749 120.976 120.200 0.045 0.000 2.077 216 E HA -0.257 4.094 4.350 0.001 0.000 0.193 216 E C 1.948 178.578 176.600 0.050 0.000 0.989 216 E CA 1.576 57.998 56.400 0.037 0.000 0.800 216 E CB -0.570 29.145 29.700 0.025 0.000 0.746 216 E HN 0.491 nan 8.360 nan 0.000 0.452 217 E N 1.085 121.333 120.200 0.079 0.000 2.106 217 E HA -0.130 4.221 4.350 0.001 0.000 0.192 217 E C 2.020 178.748 176.600 0.213 0.000 0.984 217 E CA 0.859 57.334 56.400 0.126 0.000 0.806 217 E CB 0.117 29.915 29.700 0.163 0.000 0.750 217 E HN 0.238 nan 8.360 nan 0.000 0.458 218 K N 0.469 120.976 120.400 0.178 0.000 2.026 218 K HA -0.156 4.165 4.320 0.001 0.000 0.208 218 K C 1.828 178.527 176.600 0.164 0.000 1.048 218 K CA 1.586 57.984 56.287 0.185 0.000 0.929 218 K CB -0.054 32.510 32.500 0.106 0.000 0.713 218 K HN 0.124 nan 8.250 nan 0.000 0.439 219 D N 0.676 121.134 120.400 0.096 0.000 2.178 219 D HA -0.145 4.495 4.640 0.001 0.000 0.201 219 D C 1.741 178.065 176.300 0.039 0.000 0.980 219 D CA 1.004 55.042 54.000 0.062 0.000 0.842 219 D CB -0.004 40.816 40.800 0.034 0.000 0.948 219 D HN 0.163 nan 8.370 nan 0.000 0.472 220 K N -0.300 120.105 120.400 0.008 0.000 2.063 220 K HA -0.176 4.145 4.320 0.001 0.000 0.208 220 K C 2.099 178.608 176.600 -0.151 0.000 1.048 220 K CA 1.244 57.467 56.287 -0.105 0.000 0.928 220 K CB -0.169 32.221 32.500 -0.183 0.000 0.713 220 K HN 0.144 nan 8.250 nan 0.000 0.442 221 W N 0.813 122.112 121.300 -0.003 0.000 2.379 221 W HA -0.058 4.601 4.660 -0.001 0.000 0.307 221 W C 2.384 178.894 176.519 -0.015 0.000 1.200 221 W CA 1.046 58.384 57.345 -0.011 0.000 1.297 221 W CB -0.071 29.382 29.460 -0.012 0.000 1.140 221 W HN 0.044 nan 8.180 nan 0.000 0.507 222 R N 0.429 121.059 120.500 0.217 0.000 2.103 222 R HA -0.210 4.131 4.340 0.001 0.000 0.242 222 R C 2.050 178.391 176.300 0.068 0.000 1.142 222 R CA 2.105 58.276 56.100 0.118 0.000 0.960 222 R CB -0.622 29.726 30.300 0.079 0.000 0.858 222 R HN 0.272 nan 8.270 nan 0.000 0.439 223 R N 0.993 121.515 120.500 0.036 0.000 2.285 223 R HA -0.040 4.300 4.340 0.001 0.000 0.213 223 R C 1.335 177.629 176.300 -0.009 0.000 1.068 223 R CA 1.229 57.330 56.100 0.003 0.000 1.004 223 R CB -0.139 30.150 30.300 -0.018 0.000 0.873 223 R HN 0.112 nan 8.270 nan 0.000 0.467 224 K N 0.710 121.111 120.400 0.001 0.000 2.366 224 K HA 0.096 4.416 4.320 0.001 0.000 0.198 224 K C -0.120 176.492 176.600 0.020 0.000 1.044 224 K CA 0.311 56.593 56.287 -0.009 0.000 0.973 224 K CB 0.473 32.968 32.500 -0.009 0.000 0.767 224 K HN -0.033 nan 8.250 nan 0.000 0.475 225 V N 3.384 123.324 119.914 0.042 0.000 2.439 225 V HA 0.032 4.153 4.120 0.001 0.000 0.271 225 V C -1.681 174.419 176.094 0.010 0.000 1.040 225 V CA -1.154 61.167 62.300 0.035 0.000 1.002 225 V CB 0.965 32.813 31.823 0.042 0.000 1.000 225 V HN 0.021 nan 8.190 nan 0.000 0.477 226 P HA -0.123 nan 4.420 nan 0.000 0.215 226 P C 0.609 177.906 177.300 -0.006 0.000 1.153 226 P CA 0.720 63.814 63.100 -0.009 0.000 0.853 226 P CB 0.183 31.875 31.700 -0.014 0.000 0.788 227 L N -0.384 120.837 121.223 -0.003 0.000 2.375 227 L HA 0.431 4.772 4.340 0.001 0.000 0.276 227 L C 1.132 178.000 176.870 -0.002 0.000 1.162 227 L CA 0.447 55.284 54.840 -0.005 0.000 0.991 227 L CB -1.186 40.868 42.059 -0.007 0.000 1.315 227 L HN 0.292 nan 8.230 nan 0.000 0.431 228 G N 2.395 111.194 108.800 -0.001 0.000 2.195 228 G HA2 -0.275 3.685 3.960 0.001 0.000 0.246 228 G HA3 -0.275 3.685 3.960 0.001 0.000 0.246 228 G C 0.600 175.502 174.900 0.005 0.000 0.984 228 G CA -0.054 45.047 45.100 0.000 0.000 0.633 228 G HN 0.522 nan 8.290 nan 0.000 0.525 229 R N -1.101 119.403 120.500 0.008 0.000 3.416 229 R HA -0.202 4.138 4.340 0.001 0.000 0.263 229 R C 0.662 176.975 176.300 0.021 0.000 1.053 229 R CA 2.034 58.143 56.100 0.014 0.000 0.705 229 R CB -2.412 27.892 30.300 0.007 0.000 1.124 229 R HN 1.265 nan 8.270 nan 0.000 0.444 230 R N -0.973 119.540 120.500 0.023 0.000 2.710 230 R HA 0.419 4.759 4.340 0.001 0.000 0.270 230 R C -0.137 176.176 176.300 0.021 0.000 1.021 230 R CA -1.257 54.857 56.100 0.023 0.000 0.889 230 R CB 1.359 31.666 30.300 0.012 0.000 1.243 230 R HN 0.054 nan 8.270 nan 0.000 0.464 231 E N 1.784 121.995 120.200 0.017 0.000 2.374 231 E HA 0.329 4.680 4.350 0.001 0.000 0.260 231 E C -0.467 176.125 176.600 -0.012 0.000 1.101 231 E CA -0.489 55.910 56.400 -0.001 0.000 0.907 231 E CB 0.957 30.650 29.700 -0.012 0.000 1.014 231 E HN 0.655 nan 8.360 nan 0.000 0.427 232 A N 2.154 124.959 122.820 -0.025 0.000 2.477 232 A HA 0.233 4.553 4.320 0.001 0.000 0.246 232 A C 0.581 178.149 177.584 -0.027 0.000 1.078 232 A CA 0.090 52.111 52.037 -0.027 0.000 0.770 232 A CB -0.156 18.823 19.000 -0.035 0.000 1.011 232 A HN 0.721 nan 8.150 nan 0.000 0.494 233 S N 1.953 117.641 115.700 -0.020 0.000 2.584 233 S HA 0.393 4.863 4.470 0.001 0.000 0.270 233 S C 1.332 175.919 174.600 -0.022 0.000 1.346 233 S CA -0.128 58.061 58.200 -0.018 0.000 1.018 233 S CB 1.006 64.199 63.200 -0.012 0.000 0.899 233 S HN 1.628 nan 8.310 nan 0.000 0.542 234 A N 1.298 124.106 122.820 -0.021 0.000 1.940 234 A HA -0.082 4.238 4.320 0.001 0.000 0.219 234 A C 2.004 179.579 177.584 -0.015 0.000 1.176 234 A CA 1.812 53.837 52.037 -0.021 0.000 0.631 234 A CB -1.122 17.868 19.000 -0.017 0.000 0.814 234 A HN 0.909 nan 8.150 nan 0.000 0.446 235 E N -0.048 120.146 120.200 -0.009 0.000 2.110 235 E HA -0.188 4.162 4.350 0.001 0.000 0.193 235 E C 2.195 178.792 176.600 -0.004 0.000 0.988 235 E CA 1.522 57.920 56.400 -0.004 0.000 0.804 235 E CB -0.274 29.426 29.700 -0.001 0.000 0.745 235 E HN 0.765 nan 8.360 nan 0.000 0.458 236 Q N -0.229 119.566 119.800 -0.009 0.000 2.124 236 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 236 Q C 1.929 177.922 176.000 -0.012 0.000 0.977 236 Q CA 0.844 56.641 55.803 -0.011 0.000 0.850 236 Q CB -0.025 28.703 28.738 -0.016 0.000 0.901 236 Q HN 0.274 nan 8.270 nan 0.000 0.429 237 I N 0.729 121.289 120.570 -0.017 0.000 2.179 237 I HA -0.221 3.949 4.170 0.001 0.000 0.242 237 I C 2.364 178.476 176.117 -0.009 0.000 1.088 237 I CA 1.366 62.655 61.300 -0.019 0.000 1.357 237 I CB -1.625 36.357 38.000 -0.030 0.000 1.051 237 I HN 0.120 nan 8.210 nan 0.000 0.409 238 A N 0.552 123.367 122.820 -0.008 0.000 1.978 238 A HA -0.230 4.091 4.320 0.001 0.000 0.220 238 A C 1.988 179.579 177.584 0.011 0.000 1.170 238 A CA 1.913 53.948 52.037 -0.004 0.000 0.636 238 A CB -0.642 18.356 19.000 -0.003 0.000 0.810 238 A HN 0.369 nan 8.150 nan 0.000 0.448 239 D N 0.067 120.477 120.400 0.017 0.000 2.123 239 D HA -0.100 4.540 4.640 0.001 0.000 0.196 239 D C 2.209 178.550 176.300 0.069 0.000 0.992 239 D CA 1.564 55.585 54.000 0.035 0.000 0.833 239 D CB -0.349 40.462 40.800 0.017 0.000 0.954 239 D HN 0.451 nan 8.370 nan 0.000 0.455 240 A N 0.434 123.288 122.820 0.056 0.000 1.930 240 A HA -0.095 4.226 4.320 0.001 0.000 0.217 240 A C 2.538 180.194 177.584 0.120 0.000 1.175 240 A CA 0.931 53.029 52.037 0.102 0.000 0.627 240 A CB -0.591 18.442 19.000 0.054 0.000 0.815 240 A HN 0.135 nan 8.150 nan 0.000 0.443 241 V N 0.693 120.635 119.914 0.047 0.000 2.287 241 V HA -0.267 3.854 4.120 0.001 0.000 0.248 241 V C 2.442 178.535 176.094 -0.002 0.000 1.053 241 V CA 1.834 64.135 62.300 0.003 0.000 1.027 241 V CB -0.685 31.118 31.823 -0.033 0.000 0.646 241 V HN 0.510 nan 8.190 nan 0.000 0.447 242 I N -0.408 120.177 120.570 0.025 0.000 2.208 242 I HA -0.250 3.920 4.170 0.001 0.000 0.245 242 I C 2.374 178.537 176.117 0.077 0.000 1.097 242 I CA 1.896 63.216 61.300 0.035 0.000 1.363 242 I CB -1.218 36.817 38.000 0.058 0.000 1.051 242 I HN 0.385 nan 8.210 nan 0.000 0.413 243 F N 1.824 121.772 119.950 -0.003 0.000 2.069 243 F HA -0.228 4.299 4.527 0.000 0.000 0.298 243 F C 2.396 178.201 175.800 0.008 0.000 1.113 243 F CA 1.696 59.699 58.000 0.006 0.000 1.214 243 F CB -0.623 38.379 39.000 0.002 0.000 0.978 243 F HN -0.071 nan 8.300 nan 0.000 0.474 244 L N 0.090 121.178 121.223 -0.225 0.000 2.083 244 L HA -0.165 4.175 4.340 0.001 0.000 0.209 244 L C 2.443 179.169 176.870 -0.239 0.000 1.083 244 L CA 1.333 55.993 54.840 -0.300 0.000 0.752 244 L CB -0.728 41.278 42.059 -0.089 0.000 0.899 244 L HN 0.306 nan 8.230 nan 0.000 0.433 245 V N -3.677 116.148 119.914 -0.148 0.000 3.306 245 V HA 0.043 4.164 4.120 0.001 0.000 0.264 245 V C 1.425 177.496 176.094 -0.038 0.000 1.149 245 V CA 0.352 62.601 62.300 -0.085 0.000 1.143 245 V CB -0.625 31.142 31.823 -0.093 0.000 0.767 245 V HN 0.403 nan 8.190 nan 0.000 0.476 246 S N 0.710 116.352 115.700 -0.096 0.000 2.624 246 S HA 0.518 4.988 4.470 0.001 0.000 0.263 246 S C 1.439 175.992 174.600 -0.078 0.000 1.287 246 S CA 0.180 58.352 58.200 -0.047 0.000 0.990 246 S CB 0.956 64.136 63.200 -0.032 0.000 0.950 246 S HN 0.627 nan 8.310 nan 0.000 0.561 247 G N 0.209 108.993 108.800 -0.026 0.000 2.559 247 G HA2 -0.043 3.917 3.960 0.001 0.000 0.216 247 G HA3 -0.043 3.917 3.960 0.001 0.000 0.216 247 G C 1.108 175.993 174.900 -0.025 0.000 1.126 247 G CA 0.428 45.516 45.100 -0.020 0.000 0.778 247 G HN 0.698 nan 8.290 nan 0.000 0.543 248 S N 0.146 115.824 115.700 -0.036 0.000 2.561 248 S HA 0.271 4.741 4.470 0.001 0.000 0.225 248 S C 1.795 176.337 174.600 -0.096 0.000 0.977 248 S CA 0.540 58.753 58.200 0.022 0.000 0.926 248 S CB 0.253 63.569 63.200 0.195 0.000 0.769 248 S HN 0.518 nan 8.310 nan 0.000 0.533 249 A N 0.424 123.062 122.820 -0.304 0.000 2.594 249 A HA 0.299 4.619 4.320 0.001 0.000 0.287 249 A C 1.456 178.966 177.584 -0.124 0.000 1.227 249 A CA -0.377 51.441 52.037 -0.364 0.000 0.952 249 A CB 0.105 18.650 19.000 -0.759 0.000 1.161 249 A HN 0.151 nan 8.150 nan 0.000 0.524 250 Q N -1.239 118.542 119.800 -0.032 0.000 2.291 250 Q HA -0.149 4.192 4.340 0.001 0.000 0.206 250 Q C 0.762 176.819 176.000 0.095 0.000 0.976 250 Q CA 1.329 57.147 55.803 0.025 0.000 0.875 250 Q CB -0.231 28.534 28.738 0.046 0.000 0.927 250 Q HN 0.853 nan 8.270 nan 0.000 0.450 251 Y N -0.087 120.200 120.300 -0.022 0.000 2.458 251 Y HA 0.247 4.797 4.550 0.001 0.000 0.256 251 Y C 0.348 176.246 175.900 -0.003 0.000 1.159 251 Y CA -0.384 57.713 58.100 -0.004 0.000 1.261 251 Y CB 0.616 39.081 38.460 0.008 0.000 1.119 251 Y HN -0.108 nan 8.280 nan 0.000 0.524 252 I N 1.068 121.650 120.570 0.020 0.000 2.312 252 I HA 0.228 4.398 4.170 0.001 0.000 0.291 252 I C 0.093 176.170 176.117 -0.067 0.000 1.031 252 I CA 0.000 61.292 61.300 -0.014 0.000 1.293 252 I CB 1.015 39.017 38.000 0.004 0.000 1.403 252 I HN -0.068 nan 8.210 nan 0.000 0.484 253 T N 3.558 118.063 114.554 -0.082 0.000 2.923 253 T HA 0.532 4.882 4.350 0.001 0.000 0.311 253 T C 0.414 175.083 174.700 -0.052 0.000 1.183 253 T CA 0.311 62.369 62.100 -0.070 0.000 1.020 253 T CB 1.511 70.329 68.868 -0.084 0.000 1.165 253 T HN 0.930 nan 8.240 nan 0.000 0.482 254 G N 2.337 111.115 108.800 -0.037 0.000 2.153 254 G HA2 -0.208 3.752 3.960 0.001 0.000 0.252 254 G HA3 -0.208 3.752 3.960 0.001 0.000 0.252 254 G C 0.109 175.000 174.900 -0.015 0.000 0.994 254 G CA 0.464 45.549 45.100 -0.025 0.000 0.698 254 G HN 0.957 nan 8.290 nan 0.000 0.521 255 S N -0.348 115.347 115.700 -0.010 0.000 2.525 255 S HA 0.733 5.203 4.470 0.001 0.000 0.290 255 S C 0.183 174.786 174.600 0.004 0.000 1.152 255 S CA -0.452 57.753 58.200 0.007 0.000 1.072 255 S CB 1.619 64.838 63.200 0.032 0.000 1.027 255 S HN 0.366 nan 8.310 nan 0.000 0.500 256 I N 3.249 123.820 120.570 0.003 0.000 2.382 256 I HA 0.379 4.550 4.170 0.001 0.000 0.286 256 I C -0.748 175.372 176.117 0.005 0.000 1.002 256 I CA -0.370 60.927 61.300 -0.006 0.000 1.135 256 I CB 1.112 39.096 38.000 -0.025 0.000 1.288 256 I HN 0.455 nan 8.210 nan 0.000 0.448 257 I N 6.881 127.461 120.570 0.016 0.000 2.301 257 I HA 0.213 4.384 4.170 0.001 0.000 0.292 257 I C 0.328 176.444 176.117 -0.001 0.000 1.046 257 I CA -0.614 60.699 61.300 0.022 0.000 1.282 257 I CB 0.493 38.525 38.000 0.054 0.000 1.409 257 I HN 0.444 nan 8.210 nan 0.000 0.484 258 K N 5.210 125.604 120.400 -0.009 0.000 2.412 258 K HA 0.274 4.594 4.320 0.001 0.000 0.281 258 K C -0.563 176.026 176.600 -0.019 0.000 1.027 258 K CA -0.100 56.176 56.287 -0.018 0.000 0.989 258 K CB 1.160 33.650 32.500 -0.017 0.000 0.935 258 K HN 0.362 nan 8.250 nan 0.000 0.475 259 V N 4.208 124.107 119.914 -0.025 0.000 2.383 259 V HA 0.050 4.170 4.120 0.001 0.000 0.261 259 V C -0.281 175.795 176.094 -0.031 0.000 0.987 259 V CA -0.473 61.811 62.300 -0.027 0.000 0.853 259 V CB 0.506 32.313 31.823 -0.026 0.000 1.095 259 V HN 0.916 nan 8.190 nan 0.000 0.461 260 D N 1.490 121.876 120.400 -0.025 0.000 2.538 260 D HA 0.152 4.792 4.640 0.001 0.000 0.241 260 D C 1.316 177.610 176.300 -0.010 0.000 1.297 260 D CA 0.436 54.423 54.000 -0.022 0.000 0.804 260 D CB 0.697 41.485 40.800 -0.020 0.000 1.122 260 D HN 0.642 nan 8.370 nan 0.000 0.519 261 G N 0.595 109.388 108.800 -0.011 0.000 2.203 261 G HA2 -0.095 3.865 3.960 0.001 0.000 0.263 261 G HA3 -0.095 3.865 3.960 0.001 0.000 0.263 261 G C 1.276 176.175 174.900 -0.003 0.000 1.012 261 G CA 0.808 45.904 45.100 -0.007 0.000 0.749 261 G HN 1.452 nan 8.290 nan 0.000 0.512 262 G N -1.715 107.083 108.800 -0.003 0.000 2.159 262 G HA2 -0.167 3.793 3.960 0.001 0.000 0.256 262 G HA3 -0.167 3.793 3.960 0.001 0.000 0.256 262 G C 1.203 176.107 174.900 0.006 0.000 0.977 262 G CA 1.128 46.228 45.100 -0.001 0.000 0.652 262 G HN 1.665 nan 8.290 nan 0.000 0.531 263 L N 2.114 123.348 121.223 0.017 0.000 2.042 263 L HA -0.009 4.331 4.340 0.001 0.000 0.210 263 L C 2.867 179.762 176.870 0.042 0.000 1.076 263 L CA 3.412 58.276 54.840 0.040 0.000 0.749 263 L CB -0.631 41.468 42.059 0.067 0.000 0.893 263 L HN 0.811 nan 8.230 nan 0.000 0.432 264 S N -1.400 114.319 115.700 0.031 0.000 2.507 264 S HA -0.093 4.378 4.470 0.001 0.000 0.235 264 S C 1.791 176.409 174.600 0.031 0.000 0.988 264 S CA 1.035 59.255 58.200 0.035 0.000 0.944 264 S CB -0.829 62.384 63.200 0.022 0.000 0.762 264 S HN 0.546 nan 8.310 nan 0.000 0.526 265 L N 1.320 122.554 121.223 0.020 0.000 2.554 265 L HA 0.239 4.579 4.340 0.001 0.000 0.226 265 L C -0.001 176.873 176.870 0.006 0.000 1.137 265 L CA -0.107 54.743 54.840 0.017 0.000 0.863 265 L CB -0.150 41.914 42.059 0.009 0.000 0.985 265 L HN 0.181 nan 8.230 nan 0.000 0.451 266 V N 0.633 120.539 119.914 -0.014 0.000 2.406 266 V HA 0.077 4.197 4.120 0.001 0.000 0.272 266 V C 0.182 176.240 176.094 -0.061 0.000 1.043 266 V CA -0.855 61.390 62.300 -0.092 0.000 0.915 266 V CB 0.362 32.127 31.823 -0.097 0.000 0.988 266 V HN 0.365 nan 8.190 nan 0.000 0.466 267 H N 3.576 122.656 119.070 0.016 0.000 2.745 267 H HA 0.655 5.212 4.556 0.001 0.000 0.373 267 H C 0.521 175.853 175.328 0.007 0.000 1.226 267 H CA 0.057 56.113 56.048 0.014 0.000 1.435 267 H CB 0.290 30.059 29.762 0.010 0.000 1.461 267 H HN 0.755 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.964 122.820 0.240 0.000 2.254 268 A HA 0.000 4.320 4.320 0.001 0.000 0.244 268 A CA 0.000 52.128 52.037 0.151 0.000 0.836 268 A CB 0.000 19.059 19.000 0.098 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486