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_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXS 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 -0.101 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 3 A N 3.929 126.672 122.820 -0.129 0.000 2.354 3 A HA 0.676 4.997 4.320 0.001 0.000 0.269 3 A C -2.175 175.274 177.584 -0.225 0.000 1.109 3 A CA -1.016 50.898 52.037 -0.205 0.000 0.800 3 A CB -0.005 18.860 19.000 -0.225 0.000 1.045 3 A HN 0.444 nan 8.150 nan 0.000 0.489 4 P HA 0.416 nan 4.420 nan 0.000 0.272 4 P C -0.555 176.654 177.300 -0.151 0.000 1.240 4 P CA -0.018 62.932 63.100 -0.251 0.000 0.791 4 P CB 1.062 32.508 31.700 -0.424 0.000 0.978 5 A N 0.328 123.161 122.820 0.022 0.000 2.401 5 A HA 0.757 5.077 4.320 0.001 0.000 0.310 5 A C -1.016 176.682 177.584 0.190 0.000 1.075 5 A CA -0.646 51.412 52.037 0.034 0.000 0.746 5 A CB 1.515 20.501 19.000 -0.024 0.000 1.277 5 A HN 0.599 nan 8.150 nan 0.000 0.425 6 A N 1.055 123.959 122.820 0.140 0.000 2.393 6 A HA 0.676 4.996 4.320 0.001 0.000 0.306 6 A C -0.946 176.691 177.584 0.089 0.000 1.050 6 A CA -0.451 51.619 52.037 0.056 0.000 0.724 6 A CB 1.331 20.235 19.000 -0.161 0.000 1.248 6 A HN 1.163 nan 8.150 nan 0.000 0.424 7 V N 2.499 122.464 119.914 0.085 0.000 2.407 7 V HA 0.425 4.545 4.120 0.001 0.000 0.278 7 V C -0.312 175.803 176.094 0.034 0.000 1.037 7 V CA -0.282 62.072 62.300 0.090 0.000 0.900 7 V CB 1.306 33.190 31.823 0.102 0.000 0.983 7 V HN 0.616 nan 8.190 nan 0.000 0.459 8 V N 4.441 124.393 119.914 0.064 0.000 2.407 8 V HA 0.404 4.524 4.120 0.001 0.000 0.291 8 V C 0.389 176.551 176.094 0.113 0.000 1.018 8 V CA -0.600 61.729 62.300 0.048 0.000 0.842 8 V CB 1.986 33.830 31.823 0.036 0.000 0.996 8 V HN 0.996 nan 8.190 nan 0.000 0.426 9 T N 0.838 115.441 114.554 0.080 0.000 2.910 9 T HA 0.531 4.881 4.350 0.001 0.000 0.293 9 T C 0.993 175.845 174.700 0.253 0.000 1.015 9 T CA 0.351 62.550 62.100 0.165 0.000 1.094 9 T CB 1.328 70.145 68.868 -0.085 0.000 0.968 9 T HN 1.951 nan 8.240 nan 0.000 0.521 10 G N 1.252 110.339 108.800 0.479 0.000 2.350 10 G HA2 -0.009 3.951 3.960 0.001 0.000 0.298 10 G HA3 -0.009 3.951 3.960 0.001 0.000 0.298 10 G C 0.662 175.654 174.900 0.153 0.000 1.037 10 G CA -0.009 45.245 45.100 0.256 0.000 1.074 10 G HN 1.540 nan 8.290 nan 0.000 0.511 11 A N -0.866 122.043 122.820 0.148 0.000 2.308 11 A HA 0.703 5.023 4.320 0.001 0.000 0.217 11 A C 2.370 179.987 177.584 0.055 0.000 1.216 11 A CA 1.284 53.377 52.037 0.092 0.000 0.864 11 A CB -0.059 19.001 19.000 0.100 0.000 0.902 11 A HN 1.746 nan 8.150 nan 0.000 0.499 12 A N -0.138 122.713 122.820 0.052 0.000 2.014 12 A HA 0.153 4.474 4.320 0.001 0.000 0.218 12 A C 1.055 178.634 177.584 -0.007 0.000 1.163 12 A CA 1.007 53.043 52.037 -0.002 0.000 0.652 12 A CB 0.051 19.032 19.000 -0.033 0.000 0.808 12 A HN 0.435 nan 8.150 nan 0.000 0.449 13 K N -2.481 117.927 120.400 0.013 0.000 2.509 13 K HA 0.587 4.908 4.320 0.001 0.000 0.266 13 K C -0.017 176.589 176.600 0.010 0.000 0.987 13 K CA -0.995 55.296 56.287 0.007 0.000 0.868 13 K CB 2.071 34.578 32.500 0.011 0.000 1.421 13 K HN 0.257 nan 8.250 nan 0.000 0.444 14 R N -0.342 120.158 120.500 0.000 0.000 3.910 14 R HA -0.313 4.027 4.340 0.001 0.000 0.415 14 R C 1.452 177.748 176.300 -0.008 0.000 0.241 14 R CA 1.587 57.683 56.100 -0.006 0.000 1.327 14 R CB -1.523 28.772 30.300 -0.007 0.000 1.012 14 R HN 0.621 nan 8.270 nan 0.000 0.557 15 I N 0.485 121.047 120.570 -0.014 0.000 2.315 15 I HA -0.163 4.007 4.170 0.001 0.000 0.248 15 I C 2.490 178.604 176.117 -0.005 0.000 1.117 15 I CA 1.790 63.081 61.300 -0.016 0.000 1.404 15 I CB -0.587 37.395 38.000 -0.030 0.000 1.071 15 I HN 0.753 nan 8.210 nan 0.000 0.419 16 G N 0.499 109.303 108.800 0.008 0.000 2.422 16 G HA2 -0.260 3.700 3.960 0.001 0.000 0.218 16 G HA3 -0.260 3.700 3.960 0.001 0.000 0.218 16 G C 1.788 176.699 174.900 0.019 0.000 1.146 16 G CA 0.492 45.605 45.100 0.021 0.000 0.769 16 G HN 0.271 nan 8.290 nan 0.000 0.547 17 R N 0.503 121.011 120.500 0.014 0.000 2.081 17 R HA 0.030 4.371 4.340 0.001 0.000 0.235 17 R C 2.854 179.156 176.300 0.003 0.000 1.131 17 R CA 1.426 57.531 56.100 0.007 0.000 0.960 17 R CB -0.382 29.918 30.300 -0.001 0.000 0.856 17 R HN 0.273 nan 8.270 nan 0.000 0.436 18 A N 1.095 123.915 122.820 -0.000 0.000 1.902 18 A HA -0.142 4.178 4.320 0.001 0.000 0.217 18 A C 2.143 179.729 177.584 0.002 0.000 1.181 18 A CA 1.392 53.429 52.037 0.000 0.000 0.623 18 A CB -0.477 18.521 19.000 -0.004 0.000 0.818 18 A HN 0.364 nan 8.150 nan 0.000 0.443 19 I N -0.309 120.258 120.570 -0.004 0.000 2.179 19 I HA -0.285 3.885 4.170 0.001 0.000 0.242 19 I C 3.007 179.117 176.117 -0.011 0.000 1.088 19 I CA 1.062 62.353 61.300 -0.015 0.000 1.357 19 I CB -0.402 37.583 38.000 -0.025 0.000 1.051 19 I HN 0.360 nan 8.210 nan 0.000 0.409 20 A N 0.486 123.308 122.820 0.003 0.000 1.883 20 A HA -0.179 4.141 4.320 0.001 0.000 0.217 20 A C 2.446 180.057 177.584 0.045 0.000 1.186 20 A CA 1.999 54.047 52.037 0.019 0.000 0.624 20 A CB -1.069 17.946 19.000 0.024 0.000 0.822 20 A HN 0.245 nan 8.150 nan 0.000 0.444 21 V N 0.161 120.094 119.914 0.032 0.000 2.295 21 V HA -0.280 3.840 4.120 0.001 0.000 0.246 21 V C 2.515 178.662 176.094 0.087 0.000 1.049 21 V CA 2.385 64.716 62.300 0.051 0.000 1.024 21 V CB -0.629 31.208 31.823 0.023 0.000 0.648 21 V HN 0.527 nan 8.190 nan 0.000 0.447 22 K N -0.462 119.969 120.400 0.053 0.000 2.057 22 K HA -0.066 4.254 4.320 0.001 0.000 0.206 22 K C 2.146 178.786 176.600 0.066 0.000 1.050 22 K CA 1.178 57.496 56.287 0.052 0.000 0.935 22 K CB -0.296 32.221 32.500 0.028 0.000 0.715 22 K HN 0.356 nan 8.250 nan 0.000 0.439 23 L N 0.326 121.571 121.223 0.036 0.000 2.042 23 L HA -0.240 4.101 4.340 0.001 0.000 0.210 23 L C 2.752 179.729 176.870 0.178 0.000 1.076 23 L CA 1.331 56.185 54.840 0.024 0.000 0.749 23 L CB -0.614 41.343 42.059 -0.169 0.000 0.893 23 L HN 0.379 nan 8.230 nan 0.000 0.432 24 H N 0.329 119.436 119.070 0.062 0.000 2.353 24 H HA -0.181 4.376 4.556 0.001 0.000 0.300 24 H C 2.158 177.517 175.328 0.052 0.000 1.090 24 H CA 1.859 57.943 56.048 0.060 0.000 1.327 24 H CB 0.218 29.997 29.762 0.028 0.000 1.383 24 H HN 0.452 nan 8.280 nan 0.000 0.508 25 Q N -0.498 119.370 119.800 0.113 0.000 2.226 25 Q HA -0.081 4.259 4.340 0.001 0.000 0.204 25 Q C 1.977 177.983 176.000 0.010 0.000 0.975 25 Q CA 1.749 57.583 55.803 0.050 0.000 0.866 25 Q CB 0.178 28.960 28.738 0.074 0.000 0.915 25 Q HN 0.399 nan 8.270 nan 0.000 0.440 26 T N -1.348 113.238 114.554 0.054 0.000 3.085 26 T HA 0.073 4.424 4.350 0.001 0.000 0.263 26 T C 1.157 175.849 174.700 -0.014 0.000 1.127 26 T CA 0.952 63.091 62.100 0.064 0.000 1.103 26 T CB 0.275 69.250 68.868 0.178 0.000 0.921 26 T HN 0.588 nan 8.240 nan 0.000 0.510 27 G N -0.061 108.691 108.800 -0.079 0.000 2.227 27 G HA2 -0.162 3.798 3.960 0.001 0.000 0.168 27 G HA3 -0.162 3.798 3.960 0.001 0.000 0.168 27 G C -0.138 174.593 174.900 -0.282 0.000 1.006 27 G CA -0.810 44.165 45.100 -0.208 0.000 0.684 27 G HN 0.465 nan 8.290 nan 0.000 0.489 28 Y N 1.675 121.866 120.300 -0.181 0.000 2.346 28 Y HA 0.574 5.125 4.550 0.001 0.000 0.330 28 Y C 1.491 177.253 175.900 -0.230 0.000 1.178 28 Y CA -0.135 57.860 58.100 -0.175 0.000 1.331 28 Y CB 0.551 38.951 38.460 -0.099 0.000 1.253 28 Y HN 0.089 nan 8.280 nan 0.000 0.529 29 R N 1.484 121.859 120.500 -0.209 0.000 2.490 29 R HA 0.565 4.906 4.340 0.001 0.000 0.278 29 R C -1.237 174.881 176.300 -0.302 0.000 1.069 29 R CA -0.627 55.185 56.100 -0.480 0.000 1.080 29 R CB 0.856 30.397 30.300 -1.264 0.000 1.030 29 R HN 0.361 nan 8.270 nan 0.000 0.491 30 V N 2.840 122.705 119.914 -0.081 0.000 2.709 30 V HA 0.246 4.366 4.120 0.001 0.000 0.308 30 V C -0.380 175.921 176.094 0.344 0.000 1.062 30 V CA -0.931 61.456 62.300 0.144 0.000 0.901 30 V CB 2.228 34.132 31.823 0.134 0.000 1.003 30 V HN 0.445 nan 8.190 nan 0.000 0.425 31 V N 5.834 125.942 119.914 0.324 0.000 2.385 31 V HA 0.396 4.516 4.120 0.001 0.000 0.269 31 V C 0.068 176.280 176.094 0.196 0.000 1.043 31 V CA -0.176 62.285 62.300 0.267 0.000 0.906 31 V CB 1.211 33.170 31.823 0.227 0.000 0.995 31 V HN 0.675 nan 8.190 nan 0.000 0.467 32 I N 5.931 126.610 120.570 0.183 0.000 2.256 32 I HA 0.216 4.386 4.170 0.001 0.000 0.294 32 I C 0.613 176.863 176.117 0.221 0.000 1.127 32 I CA -0.151 61.248 61.300 0.165 0.000 1.247 32 I CB -0.013 38.055 38.000 0.114 0.000 1.460 32 I HN 0.664 nan 8.210 nan 0.000 0.511 33 H N 7.952 127.110 119.070 0.147 0.000 2.652 33 H HA 0.258 4.815 4.556 0.001 0.000 0.349 33 H C -1.402 174.058 175.328 0.220 0.000 1.099 33 H CA 0.075 56.202 56.048 0.132 0.000 1.417 33 H CB 1.046 30.843 29.762 0.057 0.000 1.457 33 H HN 0.561 nan 8.280 nan 0.000 0.568 34 Y N 1.876 121.592 120.300 -0.974 0.000 2.670 34 Y HA 0.264 4.814 4.550 0.001 0.000 0.334 34 Y C 0.100 175.698 175.900 -0.502 0.000 1.185 34 Y CA -0.918 56.820 58.100 -0.603 0.000 1.053 34 Y CB 1.115 39.444 38.460 -0.218 0.000 1.298 34 Y HN 0.696 nan 8.280 nan 0.000 0.459 35 H N 0.056 119.018 119.070 -0.180 0.000 2.329 35 H HA 0.265 4.821 4.556 0.001 0.000 0.285 35 H C 0.106 175.480 175.328 0.078 0.000 1.062 35 H CA 0.419 56.403 56.048 -0.108 0.000 1.511 35 H CB 0.613 30.395 29.762 0.033 0.000 1.471 35 H HN 0.724 nan 8.280 nan 0.000 0.613 36 N N 0.430 119.100 118.700 -0.050 0.000 2.388 36 N HA 0.025 4.766 4.740 0.001 0.000 0.176 36 N C 0.102 175.650 175.510 0.063 0.000 1.062 36 N CA 0.258 53.253 53.050 -0.090 0.000 0.895 36 N CB 0.671 39.061 38.487 -0.162 0.000 1.018 36 N HN 0.040 nan 8.380 nan 0.000 0.456 37 S N 1.186 116.958 115.700 0.121 0.000 3.812 37 S HA 0.332 4.803 4.470 0.001 0.000 0.195 37 S C 1.347 175.776 174.600 -0.286 0.000 1.460 37 S CA -0.370 57.812 58.200 -0.030 0.000 1.052 37 S CB 0.299 63.491 63.200 -0.013 0.000 1.385 37 S HN 0.312 nan 8.310 nan 0.000 0.490 38 A N 1.966 124.604 122.820 -0.304 0.000 1.902 38 A HA -0.126 4.194 4.320 0.001 0.000 0.217 38 A C 2.047 179.368 177.584 -0.439 0.000 1.181 38 A CA 1.133 52.795 52.037 -0.625 0.000 0.623 38 A CB -0.272 18.632 19.000 -0.160 0.000 0.818 38 A HN 0.599 nan 8.150 nan 0.000 0.443 39 E N -0.345 119.717 120.200 -0.231 0.000 2.051 39 E HA -0.120 4.231 4.350 0.001 0.000 0.192 39 E C 2.346 178.849 176.600 -0.162 0.000 0.991 39 E CA 0.955 57.261 56.400 -0.158 0.000 0.799 39 E CB -0.277 29.366 29.700 -0.096 0.000 0.748 39 E HN 0.610 nan 8.360 nan 0.000 0.449 40 A N 1.488 124.210 122.820 -0.163 0.000 1.930 40 A HA -0.090 4.230 4.320 0.001 0.000 0.217 40 A C 2.375 179.861 177.584 -0.164 0.000 1.175 40 A CA 1.608 53.566 52.037 -0.131 0.000 0.627 40 A CB -0.546 18.397 19.000 -0.095 0.000 0.815 40 A HN 0.289 nan 8.150 nan 0.000 0.443 41 A N -0.469 122.180 122.820 -0.286 0.000 1.877 41 A HA -0.031 4.290 4.320 0.001 0.000 0.216 41 A C 2.226 179.691 177.584 -0.199 0.000 1.186 41 A CA 1.887 53.748 52.037 -0.292 0.000 0.620 41 A CB -1.016 17.594 19.000 -0.649 0.000 0.822 41 A HN 0.411 nan 8.150 nan 0.000 0.443 42 V N -0.363 119.415 119.914 -0.228 0.000 2.343 42 V HA -0.205 3.916 4.120 0.001 0.000 0.247 42 V C 2.801 178.843 176.094 -0.087 0.000 1.051 42 V CA 2.263 64.486 62.300 -0.128 0.000 1.036 42 V CB -0.778 30.974 31.823 -0.120 0.000 0.654 42 V HN 0.668 nan 8.190 nan 0.000 0.451 43 S N -0.136 115.509 115.700 -0.093 0.000 2.368 43 S HA -0.197 4.274 4.470 0.001 0.000 0.225 43 S C 1.947 176.510 174.600 -0.062 0.000 1.030 43 S CA 1.988 60.148 58.200 -0.068 0.000 0.999 43 S CB -0.325 62.836 63.200 -0.066 0.000 0.844 43 S HN 0.440 nan 8.310 nan 0.000 0.459 44 L N 1.843 123.025 121.223 -0.070 0.000 2.027 44 L HA 0.162 4.503 4.340 0.001 0.000 0.206 44 L C 2.493 179.320 176.870 -0.072 0.000 1.074 44 L CA 2.125 56.925 54.840 -0.066 0.000 0.745 44 L CB -1.305 40.720 42.059 -0.057 0.000 0.898 44 L HN 0.308 nan 8.230 nan 0.000 0.433 45 A N -0.646 122.142 122.820 -0.053 0.000 1.908 45 A HA -0.246 4.074 4.320 0.001 0.000 0.218 45 A C 1.988 179.549 177.584 -0.038 0.000 1.181 45 A CA 1.978 53.995 52.037 -0.033 0.000 0.627 45 A CB -0.948 18.053 19.000 0.002 0.000 0.818 45 A HN 0.540 nan 8.150 nan 0.000 0.445 46 D N -0.279 120.100 120.400 -0.036 0.000 2.092 46 D HA -0.150 4.491 4.640 0.001 0.000 0.193 46 D C 1.970 178.248 176.300 -0.036 0.000 0.994 46 D CA 1.558 55.541 54.000 -0.028 0.000 0.828 46 D CB -0.457 40.326 40.800 -0.028 0.000 0.963 46 D HN 0.633 nan 8.370 nan 0.000 0.450 47 E N 0.039 120.208 120.200 -0.051 0.000 2.058 47 E HA -0.155 4.195 4.350 0.001 0.000 0.194 47 E C 2.380 178.928 176.600 -0.087 0.000 0.997 47 E CA 0.643 57.009 56.400 -0.056 0.000 0.801 47 E CB -0.138 29.527 29.700 -0.058 0.000 0.746 47 E HN 0.295 nan 8.360 nan 0.000 0.450 48 L N 0.998 122.119 121.223 -0.171 0.000 2.056 48 L HA -0.155 4.186 4.340 0.001 0.000 0.207 48 L C 2.114 178.897 176.870 -0.146 0.000 1.078 48 L CA 0.704 55.317 54.840 -0.379 0.000 0.749 48 L CB -0.475 41.161 42.059 -0.705 0.000 0.901 48 L HN 0.120 nan 8.230 nan 0.000 0.433 49 N N 0.447 119.120 118.700 -0.045 0.000 2.331 49 N HA -0.126 4.615 4.740 0.001 0.000 0.180 49 N C 1.732 177.268 175.510 0.044 0.000 1.019 49 N CA 0.974 54.049 53.050 0.041 0.000 0.881 49 N CB -0.013 38.500 38.487 0.044 0.000 0.972 49 N HN 0.363 nan 8.380 nan 0.000 0.435 50 K N 0.656 121.068 120.400 0.019 0.000 2.147 50 K HA -0.141 4.179 4.320 0.001 0.000 0.205 50 K C 1.777 178.401 176.600 0.040 0.000 1.049 50 K CA 0.921 57.222 56.287 0.023 0.000 0.936 50 K CB 0.079 32.584 32.500 0.008 0.000 0.722 50 K HN 0.069 nan 8.250 nan 0.000 0.446 51 E N 0.845 121.082 120.200 0.061 0.000 2.046 51 E HA -0.036 4.314 4.350 0.001 0.000 0.190 51 E C -0.137 176.532 176.600 0.114 0.000 0.982 51 E CA 1.120 57.580 56.400 0.099 0.000 0.800 51 E CB 0.406 30.201 29.700 0.158 0.000 0.756 51 E HN 0.012 nan 8.360 nan 0.000 0.449 52 R N 0.257 120.852 120.500 0.160 0.000 2.515 52 R HA 0.343 4.683 4.340 0.001 0.000 0.291 52 R C -1.020 175.347 176.300 0.112 0.000 1.046 52 R CA -0.346 55.819 56.100 0.109 0.000 0.914 52 R CB 2.051 32.391 30.300 0.067 0.000 1.191 52 R HN 0.060 nan 8.270 nan 0.000 0.435 53 S N 2.467 118.212 115.700 0.075 0.000 2.572 53 S HA 0.070 4.541 4.470 0.001 0.000 0.279 53 S C 0.510 175.169 174.600 0.097 0.000 1.341 53 S CA -0.641 57.604 58.200 0.076 0.000 1.043 53 S CB 0.388 63.621 63.200 0.054 0.000 0.887 53 S HN 0.748 nan 8.310 nan 0.000 0.516 54 N N -0.018 118.754 118.700 0.119 0.000 2.735 54 N HA -0.145 4.596 4.740 0.001 0.000 0.248 54 N C 0.524 176.186 175.510 0.254 0.000 1.083 54 N CA 1.344 54.497 53.050 0.172 0.000 0.703 54 N CB -1.982 36.590 38.487 0.140 0.000 1.005 54 N HN 1.016 nan 8.380 nan 0.000 0.550 55 T N -4.350 110.341 114.554 0.227 0.000 3.040 55 T HA 0.620 4.971 4.350 0.001 0.000 0.266 55 T C 0.372 175.208 174.700 0.227 0.000 1.005 55 T CA 0.389 62.586 62.100 0.161 0.000 0.906 55 T CB 0.866 69.845 68.868 0.186 0.000 1.082 55 T HN 0.501 nan 8.240 nan 0.000 0.531 56 A N 1.231 124.252 122.820 0.334 0.000 2.488 56 A HA 0.794 5.114 4.320 0.001 0.000 0.298 56 A C -0.734 177.015 177.584 0.275 0.000 1.044 56 A CA -0.728 51.491 52.037 0.303 0.000 0.693 56 A CB 1.806 20.858 19.000 0.086 0.000 1.272 56 A HN 1.002 nan 8.150 nan 0.000 0.402 57 V N 0.211 120.282 119.914 0.261 0.000 3.007 57 V HA 0.929 5.050 4.120 0.001 0.000 0.311 57 V C -0.023 176.149 176.094 0.129 0.000 1.120 57 V CA -0.500 61.872 62.300 0.121 0.000 0.980 57 V CB 1.136 32.956 31.823 -0.005 0.000 1.033 57 V HN 1.798 nan 8.190 nan 0.000 0.429 58 V N -0.063 119.920 119.914 0.116 0.000 2.837 58 V HA 0.877 4.997 4.120 0.001 0.000 0.310 58 V C -0.031 176.170 176.094 0.179 0.000 1.059 58 V CA -0.343 62.068 62.300 0.184 0.000 1.004 58 V CB 1.242 33.196 31.823 0.218 0.000 1.045 58 V HN 1.629 nan 8.190 nan 0.000 0.465 59 C N 4.415 123.829 119.300 0.191 0.000 2.599 59 C HA 0.454 4.914 4.460 0.001 0.000 0.354 59 C C -0.578 174.323 174.990 -0.149 0.000 1.092 59 C CA -0.315 58.747 59.018 0.073 0.000 1.280 59 C CB 0.977 28.783 27.740 0.110 0.000 1.829 59 C HN 1.114 nan 8.230 nan 0.000 0.454 60 Q N 3.252 122.851 119.800 -0.334 0.000 2.261 60 Q HA 0.724 5.064 4.340 0.001 0.000 0.252 60 Q C -0.556 175.313 176.000 -0.218 0.000 0.915 60 Q CA 0.241 55.617 55.803 -0.713 0.000 0.915 60 Q CB 1.788 30.146 28.738 -0.633 0.000 1.204 60 Q HN 1.082 nan 8.270 nan 0.000 0.421 61 A N 3.641 126.398 122.820 -0.104 0.000 2.565 61 A HA 0.271 4.591 4.320 0.001 0.000 0.298 61 A C -1.489 176.184 177.584 0.147 0.000 1.062 61 A CA -0.789 51.307 52.037 0.099 0.000 0.723 61 A CB 1.239 20.324 19.000 0.142 0.000 1.282 61 A HN 0.678 nan 8.150 nan 0.000 0.400 62 D N 1.746 122.158 120.400 0.020 0.000 2.348 62 D HA 0.397 5.038 4.640 0.001 0.000 0.253 62 D C 0.333 176.541 176.300 -0.154 0.000 1.161 62 D CA 0.027 53.870 54.000 -0.263 0.000 0.876 62 D CB 0.841 41.553 40.800 -0.145 0.000 1.160 62 D HN 0.405 nan 8.370 nan 0.000 0.459 63 L N 2.947 124.056 121.223 -0.189 0.000 2.818 63 L HA 0.139 4.480 4.340 0.001 0.000 0.243 63 L C 0.660 177.487 176.870 -0.072 0.000 1.185 63 L CA -0.193 54.586 54.840 -0.102 0.000 0.988 63 L CB 0.172 42.174 42.059 -0.094 0.000 1.292 63 L HN 0.270 nan 8.230 nan 0.000 0.519 64 T N 0.560 115.063 114.554 -0.086 0.000 2.940 64 T HA -0.030 4.320 4.350 0.001 0.000 0.309 64 T C 0.418 175.111 174.700 -0.012 0.000 1.056 64 T CA -0.003 62.080 62.100 -0.030 0.000 1.137 64 T CB 0.582 69.440 68.868 -0.016 0.000 0.976 64 T HN 0.125 nan 8.240 nan 0.000 0.547 65 N N 1.693 120.395 118.700 0.004 0.000 2.492 65 N HA 0.309 5.049 4.740 0.001 0.000 0.262 65 N C -0.332 175.184 175.510 0.010 0.000 1.202 65 N CA 0.296 53.352 53.050 0.009 0.000 0.926 65 N CB 0.331 38.825 38.487 0.011 0.000 1.078 65 N HN 0.822 nan 8.380 nan 0.000 0.454 66 S N 1.231 116.938 115.700 0.012 0.000 2.656 66 S HA 0.243 4.713 4.470 0.001 0.000 0.265 66 S C -0.007 174.601 174.600 0.014 0.000 1.132 66 S CA -0.956 57.251 58.200 0.012 0.000 0.819 66 S CB 0.104 63.311 63.200 0.011 0.000 1.119 66 S HN 0.606 nan 8.310 nan 0.000 0.476 67 N N -0.386 118.322 118.700 0.013 0.000 2.512 67 N HA 0.001 4.741 4.740 0.001 0.000 0.183 67 N C 1.171 176.688 175.510 0.012 0.000 1.073 67 N CA 0.840 53.898 53.050 0.013 0.000 0.911 67 N CB 0.082 38.575 38.487 0.011 0.000 0.964 67 N HN 0.385 nan 8.380 nan 0.000 0.447 68 V N 0.539 120.459 119.914 0.010 0.000 3.660 68 V HA 0.082 4.203 4.120 0.001 0.000 0.276 68 V C 1.573 177.671 176.094 0.006 0.000 1.317 68 V CA 0.151 62.456 62.300 0.008 0.000 1.097 68 V CB 0.062 31.890 31.823 0.008 0.000 0.863 68 V HN 0.187 nan 8.190 nan 0.000 0.438 69 L N 1.949 123.176 121.223 0.007 0.000 2.042 69 L HA -0.021 4.320 4.340 0.001 0.000 0.210 69 L C -0.315 176.557 176.870 0.003 0.000 1.076 69 L CA 2.683 57.525 54.840 0.003 0.000 0.749 69 L CB -1.531 40.533 42.059 0.008 0.000 0.893 69 L HN 0.264 nan 8.230 nan 0.000 0.432 70 P HA -0.190 nan 4.420 nan 0.000 0.216 70 P C 1.587 178.881 177.300 -0.009 0.000 1.153 70 P CA 2.169 65.271 63.100 0.004 0.000 0.858 70 P CB -0.243 31.466 31.700 0.015 0.000 0.789 71 A N -0.715 122.103 122.820 -0.005 0.000 1.902 71 A HA -0.184 4.137 4.320 0.001 0.000 0.217 71 A C 2.387 179.967 177.584 -0.007 0.000 1.181 71 A CA 2.222 54.255 52.037 -0.007 0.000 0.623 71 A CB -1.577 17.421 19.000 -0.003 0.000 0.818 71 A HN 0.129 nan 8.150 nan 0.000 0.443 72 S N -0.948 114.748 115.700 -0.007 0.000 2.368 72 S HA -0.197 4.273 4.470 0.001 0.000 0.225 72 S C 1.953 176.544 174.600 -0.016 0.000 1.030 72 S CA 1.460 59.655 58.200 -0.008 0.000 0.999 72 S CB -0.656 62.537 63.200 -0.010 0.000 0.844 72 S HN 0.729 nan 8.310 nan 0.000 0.459 73 C N 1.224 120.508 119.300 -0.026 0.000 2.446 73 C HA -0.016 4.444 4.460 0.001 0.000 0.277 73 C C 2.687 177.667 174.990 -0.017 0.000 1.275 73 C CA 0.543 59.539 59.018 -0.036 0.000 1.727 73 C CB -1.172 26.541 27.740 -0.046 0.000 2.010 73 C HN 0.692 nan 8.230 nan 0.000 0.486 74 E N 1.103 121.293 120.200 -0.017 0.000 2.097 74 E HA -0.297 4.054 4.350 0.001 0.000 0.196 74 E C 1.999 178.604 176.600 0.009 0.000 1.000 74 E CA 1.740 58.134 56.400 -0.011 0.000 0.804 74 E CB -0.124 29.562 29.700 -0.024 0.000 0.740 74 E HN 0.593 nan 8.360 nan 0.000 0.454 75 E N 0.662 120.866 120.200 0.008 0.000 2.106 75 E HA -0.150 4.201 4.350 0.001 0.000 0.192 75 E C 1.875 178.498 176.600 0.038 0.000 0.984 75 E CA 1.171 57.582 56.400 0.019 0.000 0.806 75 E CB -0.271 29.437 29.700 0.012 0.000 0.750 75 E HN 0.425 nan 8.360 nan 0.000 0.458 76 I N 0.290 120.882 120.570 0.036 0.000 2.163 76 I HA -0.270 3.901 4.170 0.001 0.000 0.243 76 I C 1.918 178.091 176.117 0.092 0.000 1.085 76 I CA 0.734 62.068 61.300 0.055 0.000 1.347 76 I CB -0.286 37.721 38.000 0.011 0.000 1.044 76 I HN 0.201 nan 8.210 nan 0.000 0.408 77 I N 0.465 121.100 120.570 0.108 0.000 2.252 77 I HA -0.307 3.864 4.170 0.001 0.000 0.245 77 I C 2.323 178.595 176.117 0.258 0.000 1.102 77 I CA 1.546 62.962 61.300 0.194 0.000 1.385 77 I CB -1.753 36.366 38.000 0.198 0.000 1.064 77 I HN 0.435 nan 8.210 nan 0.000 0.414 78 N N 0.676 119.471 118.700 0.159 0.000 2.137 78 N HA -0.184 4.556 4.740 0.001 0.000 0.190 78 N C 1.844 177.437 175.510 0.137 0.000 1.017 78 N CA 1.640 54.774 53.050 0.140 0.000 0.859 78 N CB 0.241 38.756 38.487 0.046 0.000 1.002 78 N HN 0.228 nan 8.380 nan 0.000 0.428 79 S N -0.068 115.686 115.700 0.089 0.000 2.399 79 S HA -0.131 4.340 4.470 0.001 0.000 0.231 79 S C 2.150 176.746 174.600 -0.007 0.000 1.022 79 S CA 0.666 58.887 58.200 0.034 0.000 0.983 79 S CB -0.416 62.804 63.200 0.033 0.000 0.803 79 S HN 0.535 nan 8.310 nan 0.000 0.480 80 C N 0.886 120.222 119.300 0.059 0.000 2.453 80 C HA -0.036 4.425 4.460 0.001 0.000 0.277 80 C C 2.236 177.194 174.990 -0.053 0.000 1.262 80 C CA 0.513 59.548 59.018 0.029 0.000 1.718 80 C CB -1.614 26.170 27.740 0.073 0.000 2.031 80 C HN 0.581 nan 8.230 nan 0.000 0.480 81 F N 0.923 120.887 119.950 0.022 0.000 2.134 81 F HA -0.066 4.461 4.527 0.001 0.000 0.299 81 F C 2.641 178.420 175.800 -0.035 0.000 1.097 81 F CA 2.008 60.013 58.000 0.008 0.000 1.264 81 F CB -0.600 38.394 39.000 -0.010 0.000 1.001 81 F HN 0.212 nan 8.300 nan 0.000 0.479 82 R N 0.558 121.117 120.500 0.098 0.000 2.073 82 R HA -0.167 4.174 4.340 0.001 0.000 0.234 82 R C 2.276 178.509 176.300 -0.112 0.000 1.134 82 R CA 1.487 57.587 56.100 0.000 0.000 0.952 82 R CB -0.491 29.800 30.300 -0.016 0.000 0.850 82 R HN 0.271 nan 8.270 nan 0.000 0.433 83 A N -0.386 122.251 122.820 -0.304 0.000 1.897 83 A HA -0.024 4.296 4.320 0.001 0.000 0.215 83 A C 1.568 178.828 177.584 -0.539 0.000 1.181 83 A CA 1.038 52.693 52.037 -0.638 0.000 0.620 83 A CB -0.188 18.037 19.000 -1.293 0.000 0.821 83 A HN 0.449 nan 8.150 nan 0.000 0.443 84 F N -2.424 117.526 119.950 0.000 0.000 2.784 84 F HA 0.378 4.905 4.527 0.001 0.000 0.323 84 F C 1.710 177.485 175.800 -0.042 0.000 1.085 84 F CA 0.318 58.303 58.000 -0.025 0.000 1.196 84 F CB 0.813 39.785 39.000 -0.047 0.000 1.053 84 F HN 0.370 nan 8.300 nan 0.000 0.578 85 G N 2.144 111.008 108.800 0.107 0.000 2.162 85 G HA2 -0.287 3.673 3.960 0.001 0.000 0.260 85 G HA3 -0.287 3.673 3.960 0.001 0.000 0.260 85 G C 0.137 175.074 174.900 0.061 0.000 0.976 85 G CA 0.367 45.541 45.100 0.122 0.000 0.655 85 G HN 0.531 nan 8.290 nan 0.000 0.533 86 R N -2.374 117.970 120.500 -0.260 0.000 2.728 86 R HA 0.658 4.998 4.340 0.001 0.000 0.274 86 R C -1.543 174.265 176.300 -0.820 0.000 1.032 86 R CA -0.438 55.355 56.100 -0.511 0.000 0.866 86 R CB 0.883 31.097 30.300 -0.143 0.000 1.263 86 R HN 0.753 nan 8.270 nan 0.000 0.475 87 C N 1.843 120.693 119.300 -0.750 0.000 2.781 87 C HA 0.387 4.848 4.460 0.001 0.000 0.348 87 C C -0.346 174.607 174.990 -0.061 0.000 1.051 87 C CA -0.333 58.465 59.018 -0.367 0.000 1.347 87 C CB 0.379 27.868 27.740 -0.418 0.000 1.846 87 C HN 1.030 nan 8.230 nan 0.000 0.473 88 D N 1.992 122.470 120.400 0.130 0.000 2.277 88 D HA 0.191 4.832 4.640 0.001 0.000 0.209 88 D C 0.101 176.647 176.300 0.409 0.000 0.970 88 D CA 0.826 54.971 54.000 0.243 0.000 0.874 88 D CB 0.507 41.431 40.800 0.205 0.000 0.982 88 D HN 0.379 nan 8.370 nan 0.000 0.504 89 V N 1.274 121.377 119.914 0.314 0.000 2.638 89 V HA 0.409 4.529 4.120 0.001 0.000 0.306 89 V C -1.402 174.670 176.094 -0.037 0.000 1.052 89 V CA -0.981 61.355 62.300 0.061 0.000 0.885 89 V CB 2.504 34.257 31.823 -0.116 0.000 0.999 89 V HN -0.031 nan 8.190 nan 0.000 0.424 90 L N 6.213 127.244 121.223 -0.320 0.000 2.333 90 L HA 0.773 5.114 4.340 0.001 0.000 0.280 90 L C -0.829 175.899 176.870 -0.237 0.000 1.004 90 L CA -0.102 54.563 54.840 -0.292 0.000 0.820 90 L CB 1.892 43.638 42.059 -0.521 0.000 1.247 90 L HN 0.426 nan 8.230 nan 0.000 0.416 91 V N 5.130 124.958 119.914 -0.144 0.000 2.334 91 V HA 0.451 4.571 4.120 0.001 0.000 0.281 91 V C -0.206 175.837 176.094 -0.085 0.000 1.016 91 V CA -0.694 61.536 62.300 -0.115 0.000 0.832 91 V CB 1.223 32.991 31.823 -0.092 0.000 0.999 91 V HN 0.712 nan 8.190 nan 0.000 0.439 92 N N 4.003 122.649 118.700 -0.090 0.000 2.602 92 N HA 0.134 4.875 4.740 0.001 0.000 0.238 92 N C 0.674 176.159 175.510 -0.041 0.000 1.084 92 N CA 0.104 53.112 53.050 -0.069 0.000 0.952 92 N CB 0.935 39.377 38.487 -0.075 0.000 1.244 92 N HN 0.796 nan 8.380 nan 0.000 0.512 93 N N 1.249 119.939 118.700 -0.017 0.000 2.460 93 N HA 0.075 4.815 4.740 0.001 0.000 0.193 93 N C 0.228 175.758 175.510 0.035 0.000 1.080 93 N CA -0.172 52.880 53.050 0.005 0.000 0.869 93 N CB 0.304 38.798 38.487 0.012 0.000 1.201 93 N HN 0.364 nan 8.380 nan 0.000 0.457 94 A N 0.243 123.098 122.820 0.057 0.000 2.531 94 A HA 0.414 4.734 4.320 0.001 0.000 0.236 94 A C 0.007 177.641 177.584 0.084 0.000 1.062 94 A CA 0.435 52.531 52.037 0.098 0.000 0.760 94 A CB -0.070 19.008 19.000 0.131 0.000 0.995 94 A HN 0.293 nan 8.150 nan 0.000 0.501 95 S N 0.705 116.475 115.700 0.117 0.000 2.582 95 S HA 0.551 5.022 4.470 0.001 0.000 0.287 95 S C -0.533 174.182 174.600 0.191 0.000 1.146 95 S CA 0.034 58.321 58.200 0.144 0.000 0.941 95 S CB 0.626 63.919 63.200 0.155 0.000 1.115 95 S HN 2.038 nan 8.310 nan 0.000 0.458 96 A N 3.668 126.606 122.820 0.196 0.000 2.354 96 A HA 0.785 5.106 4.320 0.001 0.000 0.269 96 A C -0.704 177.034 177.584 0.255 0.000 1.109 96 A CA -0.292 51.876 52.037 0.219 0.000 0.800 96 A CB 0.086 19.184 19.000 0.164 0.000 1.045 96 A HN 1.328 nan 8.150 nan 0.000 0.489 97 F N 3.719 123.687 119.950 0.031 0.000 2.831 97 F HA 0.575 5.102 4.527 0.000 0.000 0.346 97 F C -1.411 174.449 175.800 0.101 0.000 1.224 97 F CA -0.523 57.420 58.000 -0.095 0.000 1.048 97 F CB 1.089 39.958 39.000 -0.219 0.000 1.339 97 F HN 0.755 nan 8.300 nan 0.000 0.514 98 Y N 3.880 123.961 120.300 -0.366 0.000 2.662 98 Y HA 0.691 5.241 4.550 0.001 0.000 0.334 98 Y C -3.276 172.089 175.900 -0.892 0.000 1.185 98 Y CA -3.047 54.757 58.100 -0.494 0.000 1.074 98 Y CB 0.406 38.725 38.460 -0.236 0.000 1.330 98 Y HN 0.219 nan 8.280 nan 0.000 0.458 99 P HA 0.240 nan 4.420 nan 0.000 0.275 99 P C -0.370 176.705 177.300 -0.375 0.000 1.228 99 P CA -0.071 62.350 63.100 -1.132 0.000 0.786 99 P CB 1.153 32.362 31.700 -0.819 0.000 0.927 100 T N -0.940 113.423 114.554 -0.317 0.000 3.305 100 T HA 0.413 4.764 4.350 0.001 0.000 0.348 100 T C -2.794 171.852 174.700 -0.091 0.000 1.394 100 T CA -2.291 59.740 62.100 -0.114 0.000 1.549 100 T CB -0.022 68.809 68.868 -0.062 0.000 0.962 100 T HN 0.090 nan 8.240 nan 0.000 0.609 101 P HA 0.234 nan 4.420 nan 0.000 0.268 101 P C 0.930 178.217 177.300 -0.021 0.000 1.205 101 P CA -0.515 62.559 63.100 -0.044 0.000 0.771 101 P CB 0.859 32.535 31.700 -0.039 0.000 0.858 102 L N 1.318 122.536 121.223 -0.007 0.000 2.240 102 L HA 0.012 4.353 4.340 0.001 0.000 0.211 102 L C 0.957 177.825 176.870 -0.002 0.000 1.106 102 L CA 0.910 55.749 54.840 -0.001 0.000 0.793 102 L CB -0.119 41.944 42.059 0.006 0.000 0.927 102 L HN 0.187 nan 8.230 nan 0.000 0.446 114 K N 2.301 122.658 120.400 -0.071 0.000 2.237 114 K HA 0.472 4.792 4.320 0.001 0.000 0.270 114 K C 0.669 177.259 176.600 -0.018 0.000 1.015 114 K CA 0.246 56.506 56.287 -0.045 0.000 0.949 114 K CB 1.039 33.501 32.500 -0.063 0.000 0.976 114 K HN 0.333 nan 8.250 nan 0.000 0.472 115 T N -1.796 112.758 114.554 -0.001 0.000 2.828 115 T HA 0.048 4.399 4.350 0.001 0.000 0.290 115 T C 1.483 176.196 174.700 0.021 0.000 1.019 115 T CA -0.929 61.175 62.100 0.007 0.000 1.031 115 T CB 0.902 69.775 68.868 0.009 0.000 1.001 115 T HN 0.208 nan 8.240 nan 0.000 0.531 116 V N 2.121 122.046 119.914 0.018 0.000 2.343 116 V HA -0.164 3.957 4.120 0.001 0.000 0.247 116 V C 2.962 179.074 176.094 0.030 0.000 1.051 116 V CA 2.175 64.490 62.300 0.025 0.000 1.036 116 V CB -0.995 30.836 31.823 0.014 0.000 0.654 116 V HN 1.021 nan 8.190 nan 0.000 0.451 117 E N -0.024 120.190 120.200 0.023 0.000 2.110 117 E HA -0.227 4.124 4.350 0.001 0.000 0.193 117 E C 2.037 178.658 176.600 0.035 0.000 0.988 117 E CA 1.940 58.353 56.400 0.023 0.000 0.804 117 E CB -0.935 28.775 29.700 0.016 0.000 0.745 117 E HN 0.547 nan 8.360 nan 0.000 0.458 118 T N 1.619 116.199 114.554 0.042 0.000 2.821 118 T HA -0.137 4.214 4.350 0.001 0.000 0.267 118 T C 1.959 176.720 174.700 0.103 0.000 1.046 118 T CA 1.591 63.727 62.100 0.061 0.000 1.139 118 T CB -0.135 68.763 68.868 0.051 0.000 0.871 118 T HN 0.260 nan 8.240 nan 0.000 0.454 119 Q N 0.292 120.164 119.800 0.121 0.000 2.061 119 Q HA -0.087 4.253 4.340 0.001 0.000 0.204 119 Q C 2.558 178.612 176.000 0.090 0.000 0.984 119 Q CA 1.288 57.203 55.803 0.185 0.000 0.846 119 Q CB -0.457 28.382 28.738 0.169 0.000 0.902 119 Q HN 0.323 nan 8.270 nan 0.000 0.421 120 V N 1.016 120.961 119.914 0.052 0.000 2.255 120 V HA -0.319 3.802 4.120 0.001 0.000 0.247 120 V C 2.293 178.401 176.094 0.024 0.000 1.051 120 V CA 1.889 64.204 62.300 0.024 0.000 1.018 120 V CB -1.115 30.717 31.823 0.015 0.000 0.641 120 V HN 0.449 nan 8.190 nan 0.000 0.445 121 A N -0.492 122.349 122.820 0.036 0.000 1.892 121 A HA -0.289 4.031 4.320 0.001 0.000 0.218 121 A C 2.192 179.799 177.584 0.039 0.000 1.188 121 A CA 2.242 54.299 52.037 0.032 0.000 0.631 121 A CB -0.512 18.509 19.000 0.035 0.000 0.822 121 A HN 0.652 nan 8.150 nan 0.000 0.447 122 E N -0.556 119.687 120.200 0.070 0.000 2.046 122 E HA -0.070 4.280 4.350 0.001 0.000 0.190 122 E C 2.064 178.693 176.600 0.049 0.000 0.982 122 E CA 1.073 57.525 56.400 0.088 0.000 0.800 122 E CB -0.222 29.597 29.700 0.198 0.000 0.756 122 E HN 0.608 nan 8.360 nan 0.000 0.449 123 L N 0.701 121.927 121.223 0.004 0.000 2.072 123 L HA -0.130 4.210 4.340 0.001 0.000 0.205 123 L C 2.304 179.171 176.870 -0.005 0.000 1.079 123 L CA 0.476 55.295 54.840 -0.035 0.000 0.752 123 L CB -0.163 41.826 42.059 -0.116 0.000 0.906 123 L HN 0.186 nan 8.230 nan 0.000 0.436 124 I N -0.143 120.422 120.570 -0.008 0.000 2.406 124 I HA -0.070 4.101 4.170 0.001 0.000 0.249 124 I C 2.622 178.736 176.117 -0.005 0.000 1.122 124 I CA 1.315 62.607 61.300 -0.014 0.000 1.431 124 I CB -1.940 36.050 38.000 -0.017 0.000 1.087 124 I HN 0.188 nan 8.210 nan 0.000 0.424 125 G N 1.455 110.258 108.800 0.005 0.000 2.480 125 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 125 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 125 G C 1.743 176.647 174.900 0.006 0.000 1.200 125 G CA 1.983 47.087 45.100 0.007 0.000 0.782 125 G HN 0.459 nan 8.290 nan 0.000 0.554 126 T N -1.021 113.540 114.554 0.012 0.000 2.777 126 T HA -0.065 4.285 4.350 0.001 0.000 0.266 126 T C 2.051 176.760 174.700 0.014 0.000 1.040 126 T CA 1.384 63.493 62.100 0.016 0.000 1.141 126 T CB -0.270 68.628 68.868 0.049 0.000 0.868 126 T HN 0.205 nan 8.240 nan 0.000 0.444 127 N N 1.255 119.962 118.700 0.012 0.000 2.416 127 N HA 0.273 5.013 4.740 0.001 0.000 0.177 127 N C 1.605 177.098 175.510 -0.028 0.000 1.036 127 N CA 1.080 54.122 53.050 -0.014 0.000 0.901 127 N CB 0.231 38.687 38.487 -0.053 0.000 0.976 127 N HN 0.665 nan 8.380 nan 0.000 0.444 128 A N -0.049 122.764 122.820 -0.012 0.000 1.786 128 A HA 0.207 4.527 4.320 0.001 0.000 0.208 128 A C 1.644 179.252 177.584 0.041 0.000 1.787 128 A CA -0.132 51.904 52.037 -0.002 0.000 1.125 128 A CB 0.079 19.063 19.000 -0.027 0.000 1.082 128 A HN -0.047 nan 8.150 nan 0.000 0.534 129 I N 1.288 121.880 120.570 0.036 0.000 2.202 129 I HA -0.110 4.061 4.170 0.001 0.000 0.242 129 I C 2.888 179.087 176.117 0.135 0.000 1.091 129 I CA 1.716 63.070 61.300 0.090 0.000 1.368 129 I CB -1.714 36.315 38.000 0.050 0.000 1.058 129 I HN 0.350 nan 8.210 nan 0.000 0.410 130 A N 1.768 124.621 122.820 0.055 0.000 1.883 130 A HA -0.122 4.199 4.320 0.001 0.000 0.217 130 A C 0.292 177.879 177.584 0.005 0.000 1.186 130 A CA 1.703 53.748 52.037 0.014 0.000 0.624 130 A CB -2.062 16.918 19.000 -0.034 0.000 0.822 130 A HN 0.263 nan 8.150 nan 0.000 0.444 131 P HA -0.216 nan 4.420 nan 0.000 0.216 131 P C 1.490 178.808 177.300 0.030 0.000 1.154 131 P CA 1.472 64.571 63.100 -0.002 0.000 0.865 131 P CB -0.182 31.519 31.700 0.002 0.000 0.789 132 F N -0.005 119.919 119.950 -0.044 0.000 2.075 132 F HA -0.172 4.357 4.527 0.002 0.000 0.297 132 F C 1.949 177.734 175.800 -0.025 0.000 1.113 132 F CA 1.556 59.536 58.000 -0.033 0.000 1.218 132 F CB -1.002 37.981 39.000 -0.028 0.000 0.984 132 F HN -0.249 nan 8.300 nan 0.000 0.472 133 L N -0.139 120.981 121.223 -0.171 0.000 2.056 133 L HA -0.203 4.138 4.340 0.001 0.000 0.207 133 L C 2.513 179.264 176.870 -0.198 0.000 1.078 133 L CA 1.048 55.732 54.840 -0.259 0.000 0.749 133 L CB -0.762 41.274 42.059 -0.038 0.000 0.901 133 L HN 0.238 nan 8.230 nan 0.000 0.433 134 L N -0.821 120.332 121.223 -0.116 0.000 2.083 134 L HA -0.203 4.138 4.340 0.001 0.000 0.209 134 L C 2.617 179.455 176.870 -0.054 0.000 1.083 134 L CA 1.432 56.231 54.840 -0.069 0.000 0.752 134 L CB -0.793 41.223 42.059 -0.070 0.000 0.899 134 L HN 0.257 nan 8.230 nan 0.000 0.433 135 T N -0.491 113.990 114.554 -0.121 0.000 2.708 135 T HA -0.270 4.081 4.350 0.001 0.000 0.266 135 T C 1.833 176.476 174.700 -0.095 0.000 1.037 135 T CA 1.637 63.674 62.100 -0.105 0.000 1.146 135 T CB -0.184 68.608 68.868 -0.127 0.000 0.865 135 T HN 0.278 nan 8.240 nan 0.000 0.435 136 M N 1.028 120.465 119.600 -0.272 0.000 2.065 136 M HA -0.153 4.328 4.480 0.001 0.000 0.259 136 M C 2.351 178.571 176.300 -0.133 0.000 1.069 136 M CA 1.678 56.817 55.300 -0.269 0.000 1.110 136 M CB -0.209 32.120 32.600 -0.452 0.000 1.328 136 M HN 0.121 nan 8.290 nan 0.000 0.405 137 S N 0.179 115.822 115.700 -0.094 0.000 2.382 137 S HA -0.151 4.320 4.470 0.001 0.000 0.228 137 S C 1.516 176.133 174.600 0.030 0.000 1.027 137 S CA 1.461 59.638 58.200 -0.040 0.000 0.991 137 S CB -0.634 62.554 63.200 -0.020 0.000 0.823 137 S HN 0.613 nan 8.310 nan 0.000 0.469 138 F N 2.523 122.441 119.950 -0.053 0.000 2.102 138 F HA -0.144 4.384 4.527 0.001 0.000 0.298 138 F C 2.328 178.116 175.800 -0.020 0.000 1.105 138 F CA 1.273 59.277 58.000 0.007 0.000 1.239 138 F CB -0.616 38.376 39.000 -0.013 0.000 0.991 138 F HN 0.182 nan 8.300 nan 0.000 0.474 139 A N 0.097 122.977 122.820 0.100 0.000 1.898 139 A HA -0.183 4.138 4.320 0.001 0.000 0.216 139 A C 2.122 179.584 177.584 -0.203 0.000 1.181 139 A CA 1.542 53.531 52.037 -0.080 0.000 0.620 139 A CB -0.798 18.133 19.000 -0.114 0.000 0.819 139 A HN 0.568 nan 8.150 nan 0.000 0.442 140 Q N -0.652 119.048 119.800 -0.167 0.000 2.170 140 Q HA -0.132 4.209 4.340 0.001 0.000 0.203 140 Q C 1.876 177.764 176.000 -0.185 0.000 0.976 140 Q CA 0.937 56.640 55.803 -0.167 0.000 0.858 140 Q CB -0.260 28.396 28.738 -0.137 0.000 0.907 140 Q HN 0.474 nan 8.270 nan 0.000 0.433 141 R N 0.470 120.840 120.500 -0.216 0.000 2.236 141 R HA 0.060 4.400 4.340 0.001 0.000 0.208 141 R C 0.962 177.121 176.300 -0.235 0.000 1.036 141 R CA 0.379 56.285 56.100 -0.323 0.000 1.001 141 R CB 0.041 30.058 30.300 -0.471 0.000 0.896 141 R HN 0.326 nan 8.270 nan 0.000 0.464 152 S N 2.160 117.870 115.700 0.016 0.000 2.672 152 S HA 0.758 5.229 4.470 0.001 0.000 0.276 152 S C -0.549 174.073 174.600 0.035 0.000 1.207 152 S CA -0.412 57.803 58.200 0.024 0.000 1.002 152 S CB 1.404 64.625 63.200 0.035 0.000 0.998 152 S HN 0.198 nan 8.310 nan 0.000 0.542 153 N N 1.227 119.957 118.700 0.051 0.000 2.722 153 N HA 0.280 5.020 4.740 0.001 0.000 0.242 153 N C -1.561 174.010 175.510 0.103 0.000 1.398 153 N CA -0.304 52.783 53.050 0.062 0.000 0.755 153 N CB -0.033 38.483 38.487 0.048 0.000 1.268 153 N HN 0.720 nan 8.380 nan 0.000 0.522 154 L N 1.450 122.747 121.223 0.124 0.000 2.305 154 L HA 0.571 4.912 4.340 0.001 0.000 0.281 154 L C 0.507 177.475 176.870 0.164 0.000 1.085 154 L CA -0.332 54.633 54.840 0.209 0.000 0.813 154 L CB 1.092 43.297 42.059 0.244 0.000 1.157 154 L HN 0.547 nan 8.230 nan 0.000 0.436 155 S N 3.463 119.239 115.700 0.127 0.000 2.588 155 S HA 0.712 5.183 4.470 0.001 0.000 0.269 155 S C -1.087 173.384 174.600 -0.215 0.000 1.157 155 S CA -0.904 57.279 58.200 -0.027 0.000 0.824 155 S CB 1.618 64.794 63.200 -0.040 0.000 1.126 155 S HN 0.412 nan 8.310 nan 0.000 0.464 156 I N 1.507 121.928 120.570 -0.249 0.000 2.509 156 I HA 0.622 4.792 4.170 0.001 0.000 0.293 156 I C -1.144 174.860 176.117 -0.188 0.000 1.020 156 I CA -1.154 59.956 61.300 -0.318 0.000 1.088 156 I CB 2.211 39.995 38.000 -0.359 0.000 1.267 156 I HN 0.519 nan 8.210 nan 0.000 0.430 157 V N 5.032 124.843 119.914 -0.172 0.000 2.483 157 V HA 0.402 4.522 4.120 0.001 0.000 0.297 157 V C -0.512 175.520 176.094 -0.103 0.000 1.027 157 V CA -0.790 61.440 62.300 -0.117 0.000 0.855 157 V CB 1.725 33.488 31.823 -0.100 0.000 0.995 157 V HN 0.623 nan 8.190 nan 0.000 0.424 158 N N 4.297 122.947 118.700 -0.082 0.000 2.419 158 N HA 0.425 5.166 4.740 0.001 0.000 0.277 158 N C -0.806 174.669 175.510 -0.058 0.000 1.006 158 N CA -0.585 52.423 53.050 -0.070 0.000 0.923 158 N CB 2.161 40.609 38.487 -0.064 0.000 1.140 158 N HN 0.429 nan 8.380 nan 0.000 0.488 159 L N 2.702 123.894 121.223 -0.052 0.000 2.342 159 L HA 0.220 4.560 4.340 0.001 0.000 0.285 159 L C 0.675 177.514 176.870 -0.052 0.000 1.095 159 L CA -0.004 54.808 54.840 -0.046 0.000 0.843 159 L CB -0.454 41.583 42.059 -0.036 0.000 1.201 159 L HN 0.542 nan 8.230 nan 0.000 0.445 160 C N 2.571 121.834 119.300 -0.061 0.000 2.108 160 C HA 0.524 4.985 4.460 0.001 0.000 0.348 160 C C 0.475 175.418 174.990 -0.078 0.000 2.883 160 C CA -0.493 58.476 59.018 -0.081 0.000 1.843 160 C CB 1.581 29.270 27.740 -0.085 0.000 2.291 160 C HN 0.756 nan 8.230 nan 0.000 0.353 161 D N -1.274 119.070 120.400 -0.094 0.000 2.891 161 D HA 0.386 5.027 4.640 0.001 0.000 0.224 161 D C 0.134 176.386 176.300 -0.080 0.000 1.321 161 D CA -0.170 53.784 54.000 -0.076 0.000 0.929 161 D CB 1.645 42.419 40.800 -0.043 0.000 1.551 161 D HN 0.534 nan 8.370 nan 0.000 0.574 162 A N 3.783 126.564 122.820 -0.065 0.000 2.121 162 A HA -0.081 4.240 4.320 0.001 0.000 0.218 162 A C 1.511 179.076 177.584 -0.032 0.000 1.154 162 A CA 0.913 52.921 52.037 -0.048 0.000 0.679 162 A CB -0.163 18.814 19.000 -0.038 0.000 0.795 162 A HN 0.552 nan 8.150 nan 0.000 0.458 163 M N 0.394 119.978 119.600 -0.027 0.000 2.493 163 M HA 0.068 4.549 4.480 0.001 0.000 0.244 163 M C 1.663 177.979 176.300 0.026 0.000 1.182 163 M CA 0.223 55.530 55.300 0.011 0.000 0.981 163 M CB -0.563 32.044 32.600 0.013 0.000 1.551 163 M HN 0.379 nan 8.290 nan 0.000 0.476 164 V N -1.726 118.166 119.914 -0.037 0.000 2.594 164 V HA -0.160 3.960 4.120 0.001 0.000 0.253 164 V C 1.172 177.327 176.094 0.103 0.000 1.069 164 V CA 1.738 63.996 62.300 -0.070 0.000 1.082 164 V CB -0.655 30.907 31.823 -0.435 0.000 0.680 164 V HN 0.270 nan 8.190 nan 0.000 0.469 165 D N -0.098 120.350 120.400 0.080 0.000 2.349 165 D HA 0.136 4.776 4.640 0.001 0.000 0.214 165 D C 0.726 177.094 176.300 0.113 0.000 1.063 165 D CA 0.409 54.490 54.000 0.134 0.000 0.847 165 D CB 0.412 41.271 40.800 0.099 0.000 0.933 165 D HN 0.633 nan 8.370 nan 0.000 0.513 166 Q N 0.932 120.796 119.800 0.107 0.000 3.048 166 Q HA 0.207 4.547 4.340 0.001 0.000 0.337 166 Q C -2.513 173.566 176.000 0.132 0.000 0.845 166 Q CA -1.230 54.640 55.803 0.112 0.000 0.942 166 Q CB 2.313 31.113 28.738 0.104 0.000 1.454 166 Q HN 0.066 nan 8.270 nan 0.000 0.392 167 P HA 0.115 nan 4.420 nan 0.000 0.274 167 P C -0.197 177.206 177.300 0.171 0.000 1.246 167 P CA -0.418 62.780 63.100 0.164 0.000 0.795 167 P CB 0.972 32.789 31.700 0.196 0.000 1.006 168 C N 1.991 121.370 119.300 0.133 0.000 2.642 168 C HA 0.119 4.580 4.460 0.001 0.000 0.420 168 C C 1.258 176.420 174.990 0.287 0.000 1.349 168 C CA -0.199 58.898 59.018 0.130 0.000 1.821 168 C CB -1.297 26.269 27.740 -0.290 0.000 2.637 168 C HN 0.587 nan 8.230 nan 0.000 0.605 169 M N 4.109 123.879 119.600 0.284 0.000 2.284 169 M HA 0.358 4.838 4.480 0.001 0.000 0.351 169 M C 0.936 177.436 176.300 0.333 0.000 1.443 169 M CA 1.193 56.647 55.300 0.256 0.000 1.031 169 M CB -0.524 32.189 32.600 0.189 0.000 1.893 169 M HN 1.200 nan 8.290 nan 0.000 0.456 170 A N 4.238 127.185 122.820 0.211 0.000 2.945 170 A HA -0.209 4.111 4.320 0.001 0.000 0.251 170 A C 0.112 177.678 177.584 -0.029 0.000 1.355 170 A CA 1.152 53.236 52.037 0.078 0.000 0.905 170 A CB -2.717 16.285 19.000 0.003 0.000 1.104 170 A HN 0.795 nan 8.150 nan 0.000 0.733 171 F N 0.424 120.400 119.950 0.043 0.000 2.923 171 F HA 0.303 4.830 4.527 -0.000 0.000 0.314 171 F C 1.710 177.571 175.800 0.100 0.000 1.196 171 F CA 0.660 58.690 58.000 0.049 0.000 1.320 171 F CB 0.316 39.363 39.000 0.077 0.000 0.953 171 F HN 0.186 nan 8.300 nan 0.000 0.505 172 S N 0.277 116.066 115.700 0.148 0.000 2.359 172 S HA -0.198 4.273 4.470 0.001 0.000 0.223 172 S C 2.247 176.901 174.600 0.091 0.000 1.039 172 S CA 1.443 59.708 58.200 0.108 0.000 1.042 172 S CB -0.248 62.982 63.200 0.050 0.000 0.915 172 S HN 0.454 nan 8.310 nan 0.000 0.439 173 L N -0.334 120.922 121.223 0.054 0.000 2.056 173 L HA -0.123 4.218 4.340 0.001 0.000 0.207 173 L C 2.346 179.250 176.870 0.056 0.000 1.078 173 L CA 1.546 56.401 54.840 0.025 0.000 0.749 173 L CB -0.553 41.495 42.059 -0.017 0.000 0.901 173 L HN 0.362 nan 8.230 nan 0.000 0.433 174 Y N 0.828 121.131 120.300 0.004 0.000 2.114 174 Y HA -0.341 4.210 4.550 0.001 0.000 0.282 174 Y C 2.494 178.466 175.900 0.121 0.000 1.165 174 Y CA 2.052 60.200 58.100 0.080 0.000 1.148 174 Y CB -0.462 38.135 38.460 0.228 0.000 0.972 174 Y HN 0.199 nan 8.280 nan 0.000 0.504 175 N N -0.300 118.453 118.700 0.088 0.000 2.188 175 N HA -0.194 4.547 4.740 0.001 0.000 0.184 175 N C 1.856 177.399 175.510 0.056 0.000 1.018 175 N CA 1.551 54.626 53.050 0.040 0.000 0.858 175 N CB -0.165 38.451 38.487 0.216 0.000 0.989 175 N HN 0.456 nan 8.380 nan 0.000 0.426 176 M N 0.107 119.728 119.600 0.035 0.000 2.080 176 M HA -0.111 4.369 4.480 0.001 0.000 0.260 176 M C 2.320 178.611 176.300 -0.014 0.000 1.068 176 M CA 1.749 57.057 55.300 0.013 0.000 1.109 176 M CB -0.555 32.039 32.600 -0.010 0.000 1.342 176 M HN 0.178 nan 8.290 nan 0.000 0.405 177 G N 0.365 109.119 108.800 -0.077 0.000 2.446 177 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 177 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 177 G C 1.656 176.470 174.900 -0.144 0.000 1.168 177 G CA 0.807 45.843 45.100 -0.106 0.000 0.771 177 G HN 0.237 nan 8.290 nan 0.000 0.551 178 K N 0.149 120.391 120.400 -0.264 0.000 2.097 178 K HA -0.016 4.305 4.320 0.001 0.000 0.205 178 K C 2.081 178.581 176.600 -0.168 0.000 1.050 178 K CA 0.685 56.813 56.287 -0.265 0.000 0.938 178 K CB -0.595 31.652 32.500 -0.421 0.000 0.718 178 K HN 0.428 nan 8.250 nan 0.000 0.442 179 H N 0.459 119.454 119.070 -0.125 0.000 2.353 179 H HA -0.029 4.528 4.556 0.002 0.000 0.300 179 H C 1.919 177.207 175.328 -0.066 0.000 1.090 179 H CA 1.505 57.508 56.048 -0.076 0.000 1.327 179 H CB 0.145 29.873 29.762 -0.057 0.000 1.383 179 H HN 0.185 nan 8.280 nan 0.000 0.508 180 A N 1.051 123.902 122.820 0.050 0.000 1.940 180 A HA -0.160 4.160 4.320 0.001 0.000 0.219 180 A C 2.472 180.046 177.584 -0.017 0.000 1.176 180 A CA 1.318 53.355 52.037 0.000 0.000 0.631 180 A CB -0.732 18.252 19.000 -0.027 0.000 0.814 180 A HN 0.291 nan 8.150 nan 0.000 0.446 181 L N -0.176 121.024 121.223 -0.038 0.000 2.141 181 L HA -0.085 4.255 4.340 0.001 0.000 0.209 181 L C 2.383 179.228 176.870 -0.041 0.000 1.094 181 L CA 1.590 56.404 54.840 -0.042 0.000 0.763 181 L CB -0.418 41.600 42.059 -0.068 0.000 0.908 181 L HN 0.168 nan 8.230 nan 0.000 0.437 182 V N -0.191 119.690 119.914 -0.055 0.000 2.295 182 V HA -0.226 3.894 4.120 0.001 0.000 0.246 182 V C 2.609 178.693 176.094 -0.016 0.000 1.049 182 V CA 1.833 64.105 62.300 -0.047 0.000 1.024 182 V CB -1.658 30.123 31.823 -0.069 0.000 0.648 182 V HN 0.599 nan 8.190 nan 0.000 0.447 183 G N -0.108 108.692 108.800 -0.001 0.000 2.440 183 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 183 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 183 G C 1.590 176.495 174.900 0.008 0.000 1.154 183 G CA 1.235 46.339 45.100 0.006 0.000 0.767 183 G HN 0.433 nan 8.290 nan 0.000 0.552 184 L N 1.082 122.312 121.223 0.012 0.000 2.012 184 L HA -0.049 4.292 4.340 0.001 0.000 0.210 184 L C 2.933 179.817 176.870 0.023 0.000 1.073 184 L CA 2.750 57.614 54.840 0.039 0.000 0.748 184 L CB -1.126 40.967 42.059 0.058 0.000 0.891 184 L HN 0.211 nan 8.230 nan 0.000 0.431 185 T N -0.552 114.001 114.554 -0.001 0.000 2.699 185 T HA -0.259 4.092 4.350 0.001 0.000 0.268 185 T C 1.814 176.509 174.700 -0.008 0.000 1.036 185 T CA 2.007 64.097 62.100 -0.015 0.000 1.147 185 T CB -0.250 68.601 68.868 -0.028 0.000 0.862 185 T HN 0.517 nan 8.240 nan 0.000 0.446 186 Q N 0.462 120.261 119.800 -0.002 0.000 2.016 186 Q HA -0.023 4.318 4.340 0.001 0.000 0.200 186 Q C 2.838 178.844 176.000 0.011 0.000 0.978 186 Q CA 1.373 57.177 55.803 0.001 0.000 0.833 186 Q CB -0.206 28.534 28.738 0.003 0.000 0.895 186 Q HN 0.380 nan 8.270 nan 0.000 0.427 187 S N 0.771 116.484 115.700 0.021 0.000 2.368 187 S HA -0.141 4.329 4.470 0.001 0.000 0.225 187 S C 2.034 176.659 174.600 0.043 0.000 1.030 187 S CA 1.073 59.293 58.200 0.033 0.000 0.999 187 S CB -0.234 62.992 63.200 0.043 0.000 0.844 187 S HN 0.480 nan 8.310 nan 0.000 0.459 188 A N 1.379 124.224 122.820 0.042 0.000 1.929 188 A HA 0.229 4.549 4.320 0.001 0.000 0.216 188 A C 2.324 179.924 177.584 0.026 0.000 1.176 188 A CA 1.489 53.548 52.037 0.037 0.000 0.628 188 A CB -0.981 18.033 19.000 0.023 0.000 0.816 188 A HN 0.490 nan 8.150 nan 0.000 0.444 189 A N -0.015 122.811 122.820 0.010 0.000 1.883 189 A HA -0.114 4.206 4.320 0.001 0.000 0.217 189 A C 2.186 179.777 177.584 0.013 0.000 1.186 189 A CA 1.611 53.649 52.037 0.002 0.000 0.624 189 A CB -0.665 18.326 19.000 -0.015 0.000 0.822 189 A HN 0.470 nan 8.150 nan 0.000 0.444 190 L N -1.141 120.092 121.223 0.017 0.000 1.989 190 L HA -0.218 4.123 4.340 0.001 0.000 0.211 190 L C 2.742 179.641 176.870 0.047 0.000 1.071 190 L CA 2.065 56.918 54.840 0.022 0.000 0.749 190 L CB -0.377 41.695 42.059 0.021 0.000 0.890 190 L HN 0.600 nan 8.230 nan 0.000 0.431 191 E N -0.042 120.197 120.200 0.065 0.000 2.158 191 E HA -0.133 4.217 4.350 0.001 0.000 0.191 191 E C 2.095 178.798 176.600 0.171 0.000 0.982 191 E CA 0.570 57.031 56.400 0.101 0.000 0.823 191 E CB 0.179 29.930 29.700 0.086 0.000 0.766 191 E HN 0.467 nan 8.360 nan 0.000 0.468 192 L N -0.149 121.160 121.223 0.144 0.000 2.585 192 L HA 0.230 4.570 4.340 0.001 0.000 0.226 192 L C 2.337 179.347 176.870 0.233 0.000 1.113 192 L CA 0.269 55.240 54.840 0.218 0.000 0.876 192 L CB -0.024 42.097 42.059 0.104 0.000 1.072 192 L HN 0.128 nan 8.230 nan 0.000 0.468 193 A N 1.575 124.469 122.820 0.124 0.000 1.917 193 A HA -0.149 4.171 4.320 0.001 0.000 0.219 193 A C -0.062 177.552 177.584 0.049 0.000 1.182 193 A CA 1.719 53.792 52.037 0.060 0.000 0.633 193 A CB -1.723 17.279 19.000 0.004 0.000 0.819 193 A HN 0.279 nan 8.150 nan 0.000 0.448 194 P HA -0.129 nan 4.420 nan 0.000 0.221 194 P C 0.286 177.445 177.300 -0.236 0.000 1.145 194 P CA 1.017 64.034 63.100 -0.138 0.000 0.795 194 P CB -0.174 31.377 31.700 -0.249 0.000 0.775 195 Y N -1.900 118.409 120.300 0.015 0.000 2.457 195 Y HA 0.378 4.928 4.550 0.000 0.000 0.263 195 Y C 1.824 177.741 175.900 0.028 0.000 1.164 195 Y CA 0.292 58.404 58.100 0.021 0.000 1.274 195 Y CB -0.508 37.968 38.460 0.027 0.000 1.097 195 Y HN -0.047 nan 8.280 nan 0.000 0.523 196 G N 1.212 110.093 108.800 0.134 0.000 2.160 196 G HA2 -0.311 3.650 3.960 0.001 0.000 0.251 196 G HA3 -0.311 3.650 3.960 0.001 0.000 0.251 196 G C -0.043 174.927 174.900 0.116 0.000 1.008 196 G CA 0.125 45.281 45.100 0.095 0.000 0.724 196 G HN 0.372 nan 8.290 nan 0.000 0.514 197 I N 0.853 121.514 120.570 0.152 0.000 2.312 197 I HA 0.363 4.533 4.170 0.001 0.000 0.290 197 I C 0.940 177.104 176.117 0.079 0.000 1.008 197 I CA -0.730 60.661 61.300 0.152 0.000 1.226 197 I CB 0.882 39.013 38.000 0.218 0.000 1.371 197 I HN 0.033 nan 8.210 nan 0.000 0.468 198 R N 4.942 125.464 120.500 0.038 0.000 2.459 198 R HA 0.673 5.014 4.340 0.001 0.000 0.281 198 R C -1.032 175.246 176.300 -0.037 0.000 1.050 198 R CA -0.685 55.408 56.100 -0.011 0.000 1.055 198 R CB 1.776 32.057 30.300 -0.032 0.000 1.045 198 R HN 0.336 nan 8.270 nan 0.000 0.495 199 V N 3.336 123.222 119.914 -0.046 0.000 2.524 199 V HA 0.360 4.481 4.120 0.001 0.000 0.297 199 V C -0.568 175.493 176.094 -0.055 0.000 1.035 199 V CA -0.890 61.373 62.300 -0.063 0.000 0.867 199 V CB 1.436 33.230 31.823 -0.049 0.000 1.004 199 V HN 0.804 nan 8.190 nan 0.000 0.426 200 N N 2.117 120.779 118.700 -0.063 0.000 2.831 200 N HA 0.790 5.530 4.740 0.001 0.000 0.276 200 N C -0.320 175.161 175.510 -0.047 0.000 1.416 200 N CA -0.378 52.645 53.050 -0.046 0.000 0.799 200 N CB 2.868 41.331 38.487 -0.041 0.000 1.554 200 N HN 0.791 nan 8.380 nan 0.000 0.541 201 G N -0.622 108.159 108.800 -0.032 0.000 2.642 201 G HA2 0.612 4.573 3.960 0.001 0.000 0.293 201 G HA3 0.612 4.573 3.960 0.001 0.000 0.293 201 G C -1.508 173.380 174.900 -0.019 0.000 1.341 201 G CA -0.323 44.756 45.100 -0.035 0.000 0.916 201 G HN 0.252 nan 8.290 nan 0.000 0.474 202 V N 0.154 120.053 119.914 -0.026 0.000 2.588 202 V HA 0.724 4.844 4.120 0.001 0.000 0.304 202 V C 0.004 176.077 176.094 -0.035 0.000 1.042 202 V CA -0.676 61.613 62.300 -0.019 0.000 0.877 202 V CB 1.658 33.473 31.823 -0.013 0.000 0.996 202 V HN 1.224 nan 8.190 nan 0.000 0.425 203 A N 7.006 129.804 122.820 -0.035 0.000 2.536 203 A HA 0.830 5.151 4.320 0.001 0.000 0.329 203 A C -2.803 174.751 177.584 -0.051 0.000 1.321 203 A CA -1.627 50.380 52.037 -0.049 0.000 0.804 203 A CB 0.639 19.608 19.000 -0.051 0.000 1.126 203 A HN 0.583 nan 8.150 nan 0.000 0.480 204 P HA 0.285 nan 4.420 nan 0.000 0.272 204 P C 0.964 178.212 177.300 -0.087 0.000 1.223 204 P CA 0.234 63.290 63.100 -0.073 0.000 0.784 204 P CB 1.312 32.958 31.700 -0.091 0.000 0.923 205 G N 1.003 109.753 108.800 -0.082 0.000 2.549 205 G HA2 0.254 4.215 3.960 0.001 0.000 0.219 205 G HA3 0.254 4.215 3.960 0.001 0.000 0.219 205 G C -0.272 174.531 174.900 -0.161 0.000 1.677 205 G CA 0.085 45.131 45.100 -0.090 0.000 0.929 205 G HN 0.530 nan 8.290 nan 0.000 0.549 206 V N -0.830 119.007 119.914 -0.129 0.000 2.347 206 V HA 0.734 4.854 4.120 0.001 0.000 0.280 206 V C -0.008 176.013 176.094 -0.121 0.000 1.021 206 V CA -0.195 61.997 62.300 -0.180 0.000 0.847 206 V CB 0.777 32.527 31.823 -0.122 0.000 0.990 206 V HN 0.468 nan 8.190 nan 0.000 0.444 207 S N 4.685 120.294 115.700 -0.151 0.000 3.565 207 S HA 0.628 5.099 4.470 0.001 0.000 0.242 207 S C 0.076 174.610 174.600 -0.109 0.000 1.023 207 S CA -0.914 57.222 58.200 -0.106 0.000 1.300 207 S CB 0.725 63.864 63.200 -0.101 0.000 1.198 207 S HN 0.808 nan 8.310 nan 0.000 0.697 208 L N 3.206 124.372 121.223 -0.094 0.000 2.584 208 L HA 0.125 4.465 4.340 0.001 0.000 0.272 208 L C -0.193 176.617 176.870 -0.101 0.000 1.195 208 L CA -0.452 54.343 54.840 -0.075 0.000 0.920 208 L CB -0.171 41.855 42.059 -0.055 0.000 1.173 208 L HN 0.463 nan 8.230 nan 0.000 0.489 209 L N 5.299 126.478 121.223 -0.074 0.000 2.453 209 L HA 0.311 4.651 4.340 0.001 0.000 0.261 209 L C -1.702 175.142 176.870 -0.044 0.000 1.179 209 L CA -1.540 53.252 54.840 -0.081 0.000 0.813 209 L CB -0.203 41.839 42.059 -0.028 0.000 1.110 209 L HN 0.360 nan 8.230 nan 0.000 0.466 210 P HA 0.038 nan 4.420 nan 0.000 0.269 210 P C 1.105 178.432 177.300 0.044 0.000 1.209 210 P CA -0.266 62.858 63.100 0.040 0.000 0.776 210 P CB 0.630 32.405 31.700 0.125 0.000 0.876 211 V N 2.361 122.301 119.914 0.045 0.000 2.407 211 V HA -0.269 3.852 4.120 0.001 0.000 0.248 211 V C 2.228 178.349 176.094 0.044 0.000 1.055 211 V CA 2.618 64.941 62.300 0.037 0.000 1.049 211 V CB -1.457 30.386 31.823 0.033 0.000 0.662 211 V HN 0.699 nan 8.190 nan 0.000 0.455 212 A N -1.037 121.818 122.820 0.058 0.000 2.119 212 A HA 0.058 4.379 4.320 0.001 0.000 0.216 212 A C 1.432 179.054 177.584 0.064 0.000 1.152 212 A CA 0.388 52.459 52.037 0.057 0.000 0.708 212 A CB -0.326 18.711 19.000 0.061 0.000 0.805 212 A HN 0.521 nan 8.150 nan 0.000 0.460 213 M N 0.874 120.520 119.600 0.077 0.000 2.245 213 M HA 0.345 4.826 4.480 0.001 0.000 0.344 213 M C 0.676 177.020 176.300 0.074 0.000 1.170 213 M CA 0.095 55.449 55.300 0.090 0.000 1.135 213 M CB 0.493 33.155 32.600 0.103 0.000 1.574 213 M HN 0.278 nan 8.290 nan 0.000 0.452 214 G N 2.850 111.696 108.800 0.077 0.000 2.527 214 G HA2 0.102 4.063 3.960 0.001 0.000 0.248 214 G HA3 0.102 4.063 3.960 0.001 0.000 0.248 214 G C 0.419 175.359 174.900 0.066 0.000 1.231 214 G CA -0.519 44.618 45.100 0.062 0.000 0.838 214 G HN 0.874 nan 8.290 nan 0.000 0.570 215 E N 0.543 120.773 120.200 0.050 0.000 2.153 215 E HA -0.104 4.247 4.350 0.001 0.000 0.194 215 E C 2.253 178.884 176.600 0.051 0.000 0.988 215 E CA 0.772 57.201 56.400 0.048 0.000 0.811 215 E CB 0.095 29.815 29.700 0.034 0.000 0.746 215 E HN 0.658 nan 8.360 nan 0.000 0.466 216 E N 0.650 120.877 120.200 0.046 0.000 2.077 216 E HA -0.194 4.157 4.350 0.001 0.000 0.193 216 E C 2.044 178.673 176.600 0.049 0.000 0.989 216 E CA 0.763 57.185 56.400 0.037 0.000 0.800 216 E CB -0.058 29.657 29.700 0.027 0.000 0.746 216 E HN 0.398 nan 8.360 nan 0.000 0.452 217 E N 1.058 121.306 120.200 0.080 0.000 2.106 217 E HA -0.147 4.204 4.350 0.001 0.000 0.192 217 E C 1.923 178.653 176.600 0.217 0.000 0.984 217 E CA 0.767 57.244 56.400 0.129 0.000 0.806 217 E CB 0.200 30.003 29.700 0.172 0.000 0.750 217 E HN 0.080 nan 8.360 nan 0.000 0.458 218 K N 0.480 120.985 120.400 0.175 0.000 2.032 218 K HA -0.164 4.157 4.320 0.001 0.000 0.209 218 K C 1.794 178.488 176.600 0.158 0.000 1.048 218 K CA 1.557 57.951 56.287 0.178 0.000 0.927 218 K CB -0.103 32.458 32.500 0.102 0.000 0.712 218 K HN 0.145 nan 8.250 nan 0.000 0.441 219 D N 0.689 121.144 120.400 0.093 0.000 2.178 219 D HA -0.134 4.506 4.640 0.001 0.000 0.202 219 D C 1.755 178.076 176.300 0.036 0.000 0.974 219 D CA 0.950 54.985 54.000 0.058 0.000 0.841 219 D CB -0.006 40.813 40.800 0.032 0.000 0.953 219 D HN 0.166 nan 8.370 nan 0.000 0.478 220 K N -0.400 120.004 120.400 0.008 0.000 2.063 220 K HA -0.167 4.154 4.320 0.001 0.000 0.208 220 K C 2.093 178.600 176.600 -0.154 0.000 1.048 220 K CA 1.113 57.335 56.287 -0.108 0.000 0.928 220 K CB -0.159 32.226 32.500 -0.192 0.000 0.713 220 K HN 0.162 nan 8.250 nan 0.000 0.442 221 W N 0.915 122.212 121.300 -0.005 0.000 2.381 221 W HA -0.048 4.612 4.660 -0.001 0.000 0.301 221 W C 2.400 178.909 176.519 -0.017 0.000 1.205 221 W CA 0.902 58.239 57.345 -0.013 0.000 1.285 221 W CB -0.017 29.433 29.460 -0.016 0.000 1.133 221 W HN 0.068 nan 8.180 nan 0.000 0.521 222 R N 0.395 121.015 120.500 0.200 0.000 2.083 222 R HA -0.197 4.143 4.340 0.001 0.000 0.237 222 R C 2.075 178.413 176.300 0.064 0.000 1.137 222 R CA 1.994 58.162 56.100 0.113 0.000 0.951 222 R CB -0.565 29.781 30.300 0.076 0.000 0.851 222 R HN 0.129 nan 8.270 nan 0.000 0.434 223 R N 1.319 121.837 120.500 0.030 0.000 2.293 223 R HA -0.072 4.268 4.340 0.001 0.000 0.219 223 R C 1.233 177.524 176.300 -0.015 0.000 1.091 223 R CA 1.394 57.492 56.100 -0.003 0.000 1.004 223 R CB -0.309 29.977 30.300 -0.024 0.000 0.865 223 R HN 0.138 nan 8.270 nan 0.000 0.469 224 K N 0.423 120.818 120.400 -0.007 0.000 2.365 224 K HA 0.123 4.444 4.320 0.001 0.000 0.197 224 K C -0.228 176.382 176.600 0.015 0.000 1.042 224 K CA 0.370 56.647 56.287 -0.016 0.000 0.987 224 K CB 0.456 32.944 32.500 -0.021 0.000 0.779 224 K HN -0.028 nan 8.250 nan 0.000 0.484 225 V N 3.414 123.352 119.914 0.039 0.000 2.405 225 V HA 0.039 4.160 4.120 0.001 0.000 0.264 225 V C -1.696 174.404 176.094 0.009 0.000 1.048 225 V CA -1.189 61.131 62.300 0.034 0.000 0.966 225 V CB 0.998 32.847 31.823 0.043 0.000 1.015 225 V HN 0.016 nan 8.190 nan 0.000 0.477 226 P HA -0.119 nan 4.420 nan 0.000 0.215 226 P C 0.623 177.919 177.300 -0.007 0.000 1.153 226 P CA 0.689 63.783 63.100 -0.011 0.000 0.853 226 P CB 0.187 31.878 31.700 -0.015 0.000 0.788 227 L N -0.366 120.854 121.223 -0.004 0.000 2.375 227 L HA 0.439 4.780 4.340 0.001 0.000 0.276 227 L C 1.088 177.957 176.870 -0.002 0.000 1.162 227 L CA 0.465 55.301 54.840 -0.005 0.000 0.991 227 L CB -1.200 40.855 42.059 -0.007 0.000 1.315 227 L HN 0.293 nan 8.230 nan 0.000 0.431 228 G N 2.386 111.185 108.800 -0.002 0.000 2.176 228 G HA2 -0.258 3.703 3.960 0.001 0.000 0.232 228 G HA3 -0.258 3.703 3.960 0.001 0.000 0.232 228 G C 0.561 175.464 174.900 0.004 0.000 0.986 228 G CA -0.107 44.993 45.100 -0.000 0.000 0.643 228 G HN 0.518 nan 8.290 nan 0.000 0.522 229 R N -0.853 119.652 120.500 0.007 0.000 3.322 229 R HA -0.212 4.129 4.340 0.001 0.000 0.253 229 R C 0.669 176.981 176.300 0.020 0.000 0.987 229 R CA 2.023 58.130 56.100 0.012 0.000 0.666 229 R CB -2.320 27.983 30.300 0.006 0.000 1.072 229 R HN 1.321 nan 8.270 nan 0.000 0.447 230 R N -0.814 119.699 120.500 0.022 0.000 2.680 230 R HA 0.351 4.692 4.340 0.001 0.000 0.269 230 R C -0.222 176.090 176.300 0.021 0.000 1.026 230 R CA -1.159 54.954 56.100 0.022 0.000 0.889 230 R CB 1.556 31.863 30.300 0.011 0.000 1.241 230 R HN 0.047 nan 8.270 nan 0.000 0.463 231 E N 2.146 122.357 120.200 0.018 0.000 2.374 231 E HA 0.317 4.668 4.350 0.001 0.000 0.260 231 E C -0.444 176.149 176.600 -0.012 0.000 1.101 231 E CA -0.394 56.006 56.400 0.000 0.000 0.907 231 E CB 0.999 30.692 29.700 -0.012 0.000 1.014 231 E HN 0.658 nan 8.360 nan 0.000 0.427 232 A N 2.239 125.043 122.820 -0.026 0.000 2.462 232 A HA 0.225 4.546 4.320 0.001 0.000 0.243 232 A C 0.587 178.155 177.584 -0.028 0.000 1.076 232 A CA 0.138 52.158 52.037 -0.027 0.000 0.773 232 A CB -0.130 18.848 19.000 -0.036 0.000 1.010 232 A HN 0.737 nan 8.150 nan 0.000 0.493 233 S N 1.773 117.460 115.700 -0.021 0.000 2.593 233 S HA 0.414 4.885 4.470 0.001 0.000 0.269 233 S C 1.316 175.902 174.600 -0.023 0.000 1.334 233 S CA -0.123 58.065 58.200 -0.019 0.000 1.015 233 S CB 1.050 64.243 63.200 -0.012 0.000 0.912 233 S HN 1.649 nan 8.310 nan 0.000 0.541 234 A N 1.314 124.121 122.820 -0.022 0.000 1.940 234 A HA -0.080 4.241 4.320 0.001 0.000 0.219 234 A C 1.984 179.559 177.584 -0.015 0.000 1.176 234 A CA 1.824 53.849 52.037 -0.021 0.000 0.631 234 A CB -1.118 17.872 19.000 -0.018 0.000 0.814 234 A HN 0.904 nan 8.150 nan 0.000 0.446 235 E N -0.119 120.075 120.200 -0.010 0.000 2.150 235 E HA -0.154 4.196 4.350 0.001 0.000 0.193 235 E C 2.169 178.767 176.600 -0.004 0.000 0.985 235 E CA 1.323 57.721 56.400 -0.004 0.000 0.814 235 E CB -0.249 29.451 29.700 -0.001 0.000 0.752 235 E HN 0.762 nan 8.360 nan 0.000 0.466 236 Q N -0.223 119.571 119.800 -0.009 0.000 2.119 236 Q HA -0.110 4.231 4.340 0.001 0.000 0.201 236 Q C 1.860 177.853 176.000 -0.012 0.000 0.972 236 Q CA 0.804 56.600 55.803 -0.011 0.000 0.847 236 Q CB 0.010 28.739 28.738 -0.016 0.000 0.903 236 Q HN 0.270 nan 8.270 nan 0.000 0.433 237 I N 0.712 121.272 120.570 -0.017 0.000 2.179 237 I HA -0.214 3.956 4.170 0.001 0.000 0.242 237 I C 2.357 178.469 176.117 -0.009 0.000 1.088 237 I CA 1.324 62.613 61.300 -0.018 0.000 1.357 237 I CB -1.630 36.352 38.000 -0.030 0.000 1.051 237 I HN 0.114 nan 8.210 nan 0.000 0.409 238 A N 0.618 123.434 122.820 -0.007 0.000 1.940 238 A HA -0.231 4.089 4.320 0.001 0.000 0.219 238 A C 1.998 179.589 177.584 0.012 0.000 1.176 238 A CA 1.940 53.975 52.037 -0.003 0.000 0.631 238 A CB -0.661 18.338 19.000 -0.002 0.000 0.814 238 A HN 0.363 nan 8.150 nan 0.000 0.446 239 D N 0.089 120.499 120.400 0.017 0.000 2.133 239 D HA -0.124 4.516 4.640 0.001 0.000 0.195 239 D C 2.196 178.536 176.300 0.067 0.000 0.997 239 D CA 1.660 55.681 54.000 0.034 0.000 0.840 239 D CB -0.375 40.435 40.800 0.017 0.000 0.947 239 D HN 0.454 nan 8.370 nan 0.000 0.452 240 A N 0.381 123.234 122.820 0.054 0.000 1.929 240 A HA -0.084 4.236 4.320 0.001 0.000 0.216 240 A C 2.532 180.187 177.584 0.118 0.000 1.176 240 A CA 0.897 52.993 52.037 0.098 0.000 0.628 240 A CB -0.534 18.497 19.000 0.051 0.000 0.816 240 A HN 0.141 nan 8.150 nan 0.000 0.444 241 V N 0.549 120.492 119.914 0.048 0.000 2.295 241 V HA -0.244 3.876 4.120 0.001 0.000 0.246 241 V C 2.411 178.506 176.094 0.002 0.000 1.049 241 V CA 1.726 64.029 62.300 0.006 0.000 1.024 241 V CB -0.684 31.121 31.823 -0.031 0.000 0.648 241 V HN 0.493 nan 8.190 nan 0.000 0.447 242 I N -0.331 120.256 120.570 0.028 0.000 2.226 242 I HA -0.229 3.941 4.170 0.001 0.000 0.245 242 I C 2.328 178.493 176.117 0.080 0.000 1.100 242 I CA 1.662 62.984 61.300 0.036 0.000 1.374 242 I CB -1.298 36.737 38.000 0.058 0.000 1.057 242 I HN 0.381 nan 8.210 nan 0.000 0.413 243 F N 1.686 121.634 119.950 -0.003 0.000 2.095 243 F HA -0.224 4.303 4.527 0.000 0.000 0.298 243 F C 2.356 178.160 175.800 0.007 0.000 1.104 243 F CA 1.708 59.711 58.000 0.006 0.000 1.232 243 F CB -0.593 38.409 39.000 0.002 0.000 0.987 243 F HN -0.050 nan 8.300 nan 0.000 0.475 244 L N -0.551 120.561 121.223 -0.184 0.000 2.141 244 L HA -0.183 4.157 4.340 0.001 0.000 0.209 244 L C 2.205 178.934 176.870 -0.236 0.000 1.094 244 L CA 0.694 55.358 54.840 -0.294 0.000 0.763 244 L CB -0.545 41.462 42.059 -0.087 0.000 0.908 244 L HN 0.048 nan 8.230 nan 0.000 0.437 245 V N -0.963 118.862 119.914 -0.148 0.000 2.871 245 V HA -0.082 4.038 4.120 0.001 0.000 0.256 245 V C 1.543 177.609 176.094 -0.046 0.000 1.082 245 V CA 0.823 63.070 62.300 -0.089 0.000 1.105 245 V CB -0.326 31.437 31.823 -0.100 0.000 0.713 245 V HN 0.528 nan 8.190 nan 0.000 0.473 246 S N 0.802 116.443 115.700 -0.097 0.000 2.608 246 S HA 0.303 4.774 4.470 0.001 0.000 0.261 246 S C 1.556 176.108 174.600 -0.081 0.000 1.314 246 S CA 0.150 58.319 58.200 -0.052 0.000 0.992 246 S CB 1.227 64.409 63.200 -0.030 0.000 0.935 246 S HN 0.347 nan 8.310 nan 0.000 0.564 247 G N 0.263 109.046 108.800 -0.027 0.000 2.498 247 G HA2 -0.064 3.897 3.960 0.001 0.000 0.219 247 G HA3 -0.064 3.897 3.960 0.001 0.000 0.219 247 G C 1.065 175.950 174.900 -0.027 0.000 1.119 247 G CA 0.518 45.606 45.100 -0.020 0.000 0.766 247 G HN 0.717 nan 8.290 nan 0.000 0.552 248 S N 0.045 115.720 115.700 -0.042 0.000 2.603 248 S HA 0.357 4.827 4.470 0.001 0.000 0.220 248 S C 1.638 176.170 174.600 -0.113 0.000 0.967 248 S CA 0.427 58.637 58.200 0.017 0.000 0.920 248 S CB 0.396 63.712 63.200 0.194 0.000 0.773 248 S HN 0.523 nan 8.310 nan 0.000 0.529 249 A N 1.127 123.763 122.820 -0.308 0.000 2.606 249 A HA 0.218 4.538 4.320 0.001 0.000 0.290 249 A C 1.530 179.040 177.584 -0.123 0.000 1.174 249 A CA -0.471 51.349 52.037 -0.362 0.000 0.958 249 A CB -0.104 18.445 19.000 -0.752 0.000 1.194 249 A HN 0.498 nan 8.150 nan 0.000 0.526 250 Q N -1.608 118.173 119.800 -0.031 0.000 2.291 250 Q HA -0.165 4.176 4.340 0.001 0.000 0.206 250 Q C 1.195 177.253 176.000 0.097 0.000 0.976 250 Q CA 1.656 57.475 55.803 0.027 0.000 0.875 250 Q CB -0.533 28.233 28.738 0.047 0.000 0.927 250 Q HN 0.640 nan 8.270 nan 0.000 0.450 251 Y N 0.806 121.092 120.300 -0.023 0.000 2.458 251 Y HA 0.379 4.930 4.550 0.001 0.000 0.256 251 Y C -0.081 175.817 175.900 -0.003 0.000 1.159 251 Y CA -0.823 57.274 58.100 -0.004 0.000 1.261 251 Y CB 0.801 39.266 38.460 0.008 0.000 1.119 251 Y HN -0.042 nan 8.280 nan 0.000 0.524 252 I N 0.938 121.520 120.570 0.020 0.000 2.304 252 I HA 0.266 4.437 4.170 0.001 0.000 0.291 252 I C 0.018 176.096 176.117 -0.066 0.000 1.018 252 I CA -0.146 61.147 61.300 -0.012 0.000 1.260 252 I CB 1.274 39.278 38.000 0.007 0.000 1.390 252 I HN -0.078 nan 8.210 nan 0.000 0.475 253 T N 3.528 118.034 114.554 -0.081 0.000 2.982 253 T HA 0.524 4.875 4.350 0.001 0.000 0.321 253 T C 0.379 175.048 174.700 -0.052 0.000 1.229 253 T CA 0.315 62.372 62.100 -0.070 0.000 1.044 253 T CB 1.472 70.290 68.868 -0.084 0.000 1.184 253 T HN 0.947 nan 8.240 nan 0.000 0.477 254 G N 2.413 111.191 108.800 -0.036 0.000 2.153 254 G HA2 -0.207 3.753 3.960 0.001 0.000 0.252 254 G HA3 -0.207 3.753 3.960 0.001 0.000 0.252 254 G C 0.110 175.002 174.900 -0.014 0.000 0.994 254 G CA 0.467 45.553 45.100 -0.024 0.000 0.698 254 G HN 0.959 nan 8.290 nan 0.000 0.521 255 S N -0.416 115.279 115.700 -0.008 0.000 2.525 255 S HA 0.746 5.216 4.470 0.001 0.000 0.290 255 S C 0.152 174.755 174.600 0.005 0.000 1.152 255 S CA -0.448 57.757 58.200 0.009 0.000 1.072 255 S CB 1.660 64.880 63.200 0.033 0.000 1.027 255 S HN 0.372 nan 8.310 nan 0.000 0.500 256 I N 3.095 123.667 120.570 0.004 0.000 2.410 256 I HA 0.390 4.561 4.170 0.001 0.000 0.286 256 I C -0.754 175.367 176.117 0.006 0.000 1.009 256 I CA -0.355 60.942 61.300 -0.004 0.000 1.111 256 I CB 1.178 39.164 38.000 -0.024 0.000 1.262 256 I HN 0.449 nan 8.210 nan 0.000 0.443 257 I N 6.769 127.349 120.570 0.017 0.000 2.304 257 I HA 0.237 4.408 4.170 0.001 0.000 0.291 257 I C 0.268 176.385 176.117 -0.001 0.000 1.018 257 I CA -0.652 60.661 61.300 0.021 0.000 1.260 257 I CB 0.637 38.669 38.000 0.052 0.000 1.390 257 I HN 0.450 nan 8.210 nan 0.000 0.475 258 K N 5.171 125.566 120.400 -0.009 0.000 2.350 258 K HA 0.331 4.651 4.320 0.001 0.000 0.279 258 K C -0.583 176.005 176.600 -0.019 0.000 1.027 258 K CA -0.219 56.057 56.287 -0.018 0.000 0.969 258 K CB 1.373 33.863 32.500 -0.017 0.000 0.954 258 K HN 0.354 nan 8.250 nan 0.000 0.474 259 V N 4.100 123.999 119.914 -0.025 0.000 2.383 259 V HA 0.041 4.161 4.120 0.001 0.000 0.261 259 V C -0.310 175.766 176.094 -0.030 0.000 0.987 259 V CA -0.466 61.819 62.300 -0.026 0.000 0.853 259 V CB 0.473 32.281 31.823 -0.025 0.000 1.095 259 V HN 0.906 nan 8.190 nan 0.000 0.461 260 D N 1.420 121.806 120.400 -0.024 0.000 2.539 260 D HA 0.150 4.790 4.640 0.001 0.000 0.232 260 D C 1.363 177.657 176.300 -0.009 0.000 1.256 260 D CA 0.412 54.400 54.000 -0.020 0.000 0.810 260 D CB 0.713 41.502 40.800 -0.018 0.000 1.090 260 D HN 0.604 nan 8.370 nan 0.000 0.519 261 G N 0.620 109.414 108.800 -0.011 0.000 2.233 261 G HA2 -0.114 3.846 3.960 0.001 0.000 0.270 261 G HA3 -0.114 3.846 3.960 0.001 0.000 0.270 261 G C 1.280 176.178 174.900 -0.002 0.000 1.011 261 G CA 0.813 45.909 45.100 -0.006 0.000 0.762 261 G HN 1.447 nan 8.290 nan 0.000 0.511 262 G N -1.809 106.990 108.800 -0.003 0.000 2.159 262 G HA2 -0.178 3.782 3.960 0.001 0.000 0.256 262 G HA3 -0.178 3.782 3.960 0.001 0.000 0.256 262 G C 1.180 176.083 174.900 0.006 0.000 0.977 262 G CA 1.054 46.153 45.100 -0.001 0.000 0.652 262 G HN 1.585 nan 8.290 nan 0.000 0.531 263 L N 2.106 123.339 121.223 0.018 0.000 2.042 263 L HA -0.014 4.327 4.340 0.001 0.000 0.210 263 L C 2.882 179.777 176.870 0.042 0.000 1.076 263 L CA 3.379 58.244 54.840 0.041 0.000 0.749 263 L CB -0.590 41.510 42.059 0.069 0.000 0.893 263 L HN 0.811 nan 8.230 nan 0.000 0.432 264 S N -1.650 114.069 115.700 0.032 0.000 2.515 264 S HA -0.070 4.400 4.470 0.001 0.000 0.231 264 S C 1.786 176.404 174.600 0.031 0.000 0.987 264 S CA 0.858 59.079 58.200 0.035 0.000 0.936 264 S CB -0.746 62.468 63.200 0.022 0.000 0.766 264 S HN 0.531 nan 8.310 nan 0.000 0.528 265 L N 1.214 122.448 121.223 0.019 0.000 2.492 265 L HA 0.231 4.572 4.340 0.001 0.000 0.223 265 L C 0.056 176.929 176.870 0.005 0.000 1.132 265 L CA -0.048 54.802 54.840 0.016 0.000 0.850 265 L CB -0.131 41.932 42.059 0.007 0.000 0.966 265 L HN 0.188 nan 8.230 nan 0.000 0.454 266 V N 0.769 120.673 119.914 -0.016 0.000 2.385 266 V HA 0.066 4.186 4.120 0.001 0.000 0.269 266 V C 0.191 176.246 176.094 -0.065 0.000 1.043 266 V CA -0.847 61.396 62.300 -0.095 0.000 0.906 266 V CB 0.211 31.976 31.823 -0.097 0.000 0.995 266 V HN 0.368 nan 8.190 nan 0.000 0.467 267 H N 3.605 122.684 119.070 0.015 0.000 2.730 267 H HA 0.622 5.179 4.556 0.001 0.000 0.376 267 H C 0.530 175.862 175.328 0.006 0.000 1.299 267 H CA 0.086 56.142 56.048 0.013 0.000 1.447 267 H CB 0.286 30.054 29.762 0.010 0.000 1.493 267 H HN 0.740 nan 8.280 nan 0.000 0.619 268 A N 0.000 122.965 122.820 0.242 0.000 2.254 268 A HA 0.000 4.321 4.320 0.001 0.000 0.244 268 A CA 0.000 52.125 52.037 0.147 0.000 0.836 268 A CB 0.000 19.057 19.000 0.096 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486