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 3jqe_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QKXXXXXXXX DATA SEQUENCE XNLSIVNLCD 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 -0.104 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.039 0.000 0.812 3 A N 2.800 125.540 122.820 -0.132 0.000 2.440 3 A HA 0.481 4.801 4.320 -0.000 0.000 0.251 3 A C -2.022 175.423 177.584 -0.232 0.000 1.089 3 A CA -0.786 51.127 52.037 -0.206 0.000 0.779 3 A CB -0.303 18.561 19.000 -0.225 0.000 1.022 3 A HN 0.213 nan 8.150 nan 0.000 0.492 4 P HA 0.399 nan 4.420 nan 0.000 0.273 4 P C -0.503 176.705 177.300 -0.153 0.000 1.250 4 P CA 0.009 62.950 63.100 -0.265 0.000 0.793 4 P CB 1.007 32.434 31.700 -0.456 0.000 1.011 5 A N 0.271 123.115 122.820 0.039 0.000 2.401 5 A HA 0.764 5.084 4.320 -0.000 0.000 0.310 5 A C -1.021 176.701 177.584 0.229 0.000 1.075 5 A CA -0.614 51.475 52.037 0.087 0.000 0.746 5 A CB 1.564 20.589 19.000 0.041 0.000 1.277 5 A HN 0.611 nan 8.150 nan 0.000 0.425 6 A N 0.817 123.738 122.820 0.169 0.000 2.414 6 A HA 0.698 5.018 4.320 -0.000 0.000 0.306 6 A C -1.087 176.554 177.584 0.096 0.000 1.054 6 A CA -0.462 51.612 52.037 0.062 0.000 0.724 6 A CB 1.445 20.332 19.000 -0.189 0.000 1.267 6 A HN 1.206 nan 8.150 nan 0.000 0.418 7 V N 2.234 122.195 119.914 0.079 0.000 2.394 7 V HA 0.459 4.579 4.120 -0.000 0.000 0.282 7 V C -0.421 175.692 176.094 0.032 0.000 1.031 7 V CA -0.366 61.986 62.300 0.086 0.000 0.881 7 V CB 1.369 33.251 31.823 0.098 0.000 0.982 7 V HN 0.629 nan 8.190 nan 0.000 0.451 8 V N 4.350 124.301 119.914 0.061 0.000 2.378 8 V HA 0.418 4.538 4.120 -0.000 0.000 0.288 8 V C 0.434 176.596 176.094 0.113 0.000 1.016 8 V CA -0.588 61.740 62.300 0.048 0.000 0.840 8 V CB 1.880 33.724 31.823 0.035 0.000 0.994 8 V HN 0.992 nan 8.190 nan 0.000 0.431 9 T N 0.806 115.414 114.554 0.090 0.000 2.910 9 T HA 0.528 4.878 4.350 -0.000 0.000 0.293 9 T C 1.060 175.919 174.700 0.265 0.000 1.015 9 T CA 0.336 62.551 62.100 0.193 0.000 1.094 9 T CB 1.345 70.199 68.868 -0.025 0.000 0.968 9 T HN 1.919 nan 8.240 nan 0.000 0.521 10 G N 1.071 110.145 108.800 0.457 0.000 2.356 10 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.296 10 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.296 10 G C 0.691 175.672 174.900 0.134 0.000 1.022 10 G CA 0.052 45.288 45.100 0.227 0.000 0.961 10 G HN 1.540 nan 8.290 nan 0.000 0.510 11 A N -0.965 121.932 122.820 0.130 0.000 2.275 11 A HA 0.698 5.018 4.320 -0.000 0.000 0.212 11 A C 2.380 179.995 177.584 0.051 0.000 1.201 11 A CA 1.288 53.375 52.037 0.084 0.000 0.843 11 A CB -0.104 18.952 19.000 0.094 0.000 0.873 11 A HN 1.700 nan 8.150 nan 0.000 0.492 12 A N -0.117 122.731 122.820 0.047 0.000 1.968 12 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 12 A C 1.105 178.687 177.584 -0.004 0.000 1.169 12 A CA 1.083 53.122 52.037 0.003 0.000 0.638 12 A CB 0.051 19.042 19.000 -0.014 0.000 0.812 12 A HN 0.445 nan 8.150 nan 0.000 0.446 13 K N -2.781 117.626 120.400 0.013 0.000 2.466 13 K HA 0.590 4.910 4.320 -0.000 0.000 0.260 13 K C 0.044 176.649 176.600 0.008 0.000 1.011 13 K CA -1.001 55.290 56.287 0.006 0.000 0.871 13 K CB 1.965 34.470 32.500 0.008 0.000 1.404 13 K HN 0.245 nan 8.250 nan 0.000 0.450 14 R N -0.356 120.144 120.500 0.000 0.000 3.835 14 R HA -0.320 4.020 4.340 -0.000 0.000 0.455 14 R C 1.498 177.794 176.300 -0.007 0.000 0.241 14 R CA 1.698 57.795 56.100 -0.005 0.000 1.439 14 R CB -1.524 28.772 30.300 -0.006 0.000 0.987 14 R HN 0.624 nan 8.270 nan 0.000 0.570 15 I N 0.283 120.845 120.570 -0.013 0.000 2.252 15 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 15 I C 2.511 178.625 176.117 -0.005 0.000 1.102 15 I CA 1.807 63.097 61.300 -0.016 0.000 1.385 15 I CB -0.608 37.375 38.000 -0.029 0.000 1.064 15 I HN 0.759 nan 8.210 nan 0.000 0.414 16 G N 0.524 109.329 108.800 0.008 0.000 2.442 16 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 16 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 16 G C 1.790 176.701 174.900 0.018 0.000 1.141 16 G CA 0.656 45.769 45.100 0.021 0.000 0.763 16 G HN 0.274 nan 8.290 nan 0.000 0.554 17 R N 0.484 120.992 120.500 0.013 0.000 2.081 17 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 17 R C 2.869 179.170 176.300 0.003 0.000 1.131 17 R CA 1.475 57.579 56.100 0.007 0.000 0.960 17 R CB -0.369 29.931 30.300 -0.001 0.000 0.856 17 R HN 0.299 nan 8.270 nan 0.000 0.436 18 A N 0.948 123.768 122.820 0.000 0.000 1.930 18 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 18 A C 2.136 179.721 177.584 0.002 0.000 1.175 18 A CA 1.209 53.246 52.037 0.000 0.000 0.627 18 A CB -0.427 18.571 19.000 -0.004 0.000 0.815 18 A HN 0.341 nan 8.150 nan 0.000 0.443 19 I N -0.157 120.410 120.570 -0.005 0.000 2.127 19 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 19 I C 3.020 179.129 176.117 -0.013 0.000 1.075 19 I CA 1.173 62.464 61.300 -0.015 0.000 1.334 19 I CB -0.420 37.565 38.000 -0.025 0.000 1.040 19 I HN 0.358 nan 8.210 nan 0.000 0.405 20 A N 0.425 123.245 122.820 0.001 0.000 1.883 20 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 20 A C 2.447 180.056 177.584 0.042 0.000 1.186 20 A CA 2.093 54.141 52.037 0.018 0.000 0.624 20 A CB -1.094 17.921 19.000 0.026 0.000 0.822 20 A HN 0.256 nan 8.150 nan 0.000 0.444 21 V N -0.091 119.841 119.914 0.030 0.000 2.295 21 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 21 V C 2.551 178.696 176.094 0.084 0.000 1.049 21 V CA 2.488 64.817 62.300 0.048 0.000 1.024 21 V CB -0.635 31.200 31.823 0.021 0.000 0.648 21 V HN 0.639 nan 8.190 nan 0.000 0.447 22 K N -0.451 119.980 120.400 0.051 0.000 2.057 22 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 22 K C 2.133 178.772 176.600 0.065 0.000 1.049 22 K CA 1.334 57.651 56.287 0.051 0.000 0.931 22 K CB -0.209 32.308 32.500 0.028 0.000 0.714 22 K HN 0.356 nan 8.250 nan 0.000 0.440 23 L N 0.010 121.254 121.223 0.035 0.000 2.012 23 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 23 L C 2.730 179.707 176.870 0.178 0.000 1.073 23 L CA 1.495 56.347 54.840 0.021 0.000 0.748 23 L CB -0.699 41.252 42.059 -0.180 0.000 0.891 23 L HN 0.434 nan 8.230 nan 0.000 0.431 24 H N 0.372 119.479 119.070 0.062 0.000 2.319 24 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 24 H C 2.223 177.581 175.328 0.051 0.000 1.092 24 H CA 2.066 58.148 56.048 0.057 0.000 1.302 24 H CB 0.170 29.948 29.762 0.027 0.000 1.373 24 H HN 0.442 nan 8.280 nan 0.000 0.497 25 Q N -0.557 119.319 119.800 0.127 0.000 2.170 25 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 25 Q C 2.037 178.049 176.000 0.020 0.000 0.976 25 Q CA 1.830 57.669 55.803 0.060 0.000 0.858 25 Q CB 0.130 28.913 28.738 0.076 0.000 0.907 25 Q HN 0.407 nan 8.270 nan 0.000 0.433 26 T N -1.318 113.272 114.554 0.061 0.000 3.085 26 T HA 0.064 4.414 4.350 -0.000 0.000 0.263 26 T C 1.150 175.847 174.700 -0.005 0.000 1.127 26 T CA 0.942 63.084 62.100 0.069 0.000 1.103 26 T CB 0.213 69.185 68.868 0.173 0.000 0.921 26 T HN 0.600 nan 8.240 nan 0.000 0.510 27 G N 0.001 108.763 108.800 -0.063 0.000 2.205 27 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.180 27 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.180 27 G C -0.111 174.635 174.900 -0.256 0.000 1.004 27 G CA -0.777 44.208 45.100 -0.192 0.000 0.670 27 G HN 0.476 nan 8.290 nan 0.000 0.496 28 Y N 1.681 121.871 120.300 -0.182 0.000 2.411 28 Y HA 0.530 5.080 4.550 0.000 0.000 0.333 28 Y C 1.546 177.294 175.900 -0.254 0.000 1.186 28 Y CA -0.054 57.936 58.100 -0.183 0.000 1.381 28 Y CB 0.518 38.917 38.460 -0.102 0.000 1.273 28 Y HN 0.126 nan 8.280 nan 0.000 0.546 29 R N 1.922 122.283 120.500 -0.232 0.000 2.490 29 R HA 0.539 4.879 4.340 -0.000 0.000 0.278 29 R C -0.957 175.165 176.300 -0.297 0.000 1.069 29 R CA -0.776 55.017 56.100 -0.511 0.000 1.080 29 R CB 0.789 30.268 30.300 -1.368 0.000 1.030 29 R HN 0.517 nan 8.270 nan 0.000 0.491 30 V N -0.890 119.001 119.914 -0.038 0.000 2.789 30 V HA 0.502 4.622 4.120 -0.000 0.000 0.311 30 V C -0.357 175.968 176.094 0.385 0.000 1.073 30 V CA -1.016 61.396 62.300 0.187 0.000 0.921 30 V CB 2.096 34.008 31.823 0.148 0.000 1.009 30 V HN 0.407 nan 8.190 nan 0.000 0.426 31 V N 5.728 125.842 119.914 0.333 0.000 2.364 31 V HA 0.421 4.541 4.120 -0.000 0.000 0.272 31 V C 0.203 176.416 176.094 0.198 0.000 1.036 31 V CA -0.159 62.299 62.300 0.264 0.000 0.880 31 V CB 1.061 33.011 31.823 0.213 0.000 0.991 31 V HN 0.788 nan 8.190 nan 0.000 0.460 32 I N 5.977 126.660 120.570 0.188 0.000 2.281 32 I HA 0.223 4.393 4.170 -0.000 0.000 0.293 32 I C 0.618 176.881 176.117 0.244 0.000 1.085 32 I CA -0.056 61.349 61.300 0.176 0.000 1.257 32 I CB 0.025 38.100 38.000 0.124 0.000 1.430 32 I HN 0.661 nan 8.210 nan 0.000 0.489 33 H N 8.094 127.253 119.070 0.149 0.000 2.562 33 H HA 0.334 4.890 4.556 0.000 0.000 0.352 33 H C -1.432 174.025 175.328 0.216 0.000 1.125 33 H CA -0.142 55.982 56.048 0.127 0.000 1.379 33 H CB 1.206 30.997 29.762 0.050 0.000 1.464 33 H HN 0.577 nan 8.280 nan 0.000 0.563 34 Y N 1.700 121.441 120.300 -0.932 0.000 2.638 34 Y HA 0.257 4.807 4.550 -0.000 0.000 0.335 34 Y C -0.011 175.568 175.900 -0.535 0.000 1.155 34 Y CA -0.896 56.836 58.100 -0.614 0.000 1.046 34 Y CB 1.124 39.452 38.460 -0.220 0.000 1.303 34 Y HN 0.715 nan 8.280 nan 0.000 0.460 35 H N 0.232 119.178 119.070 -0.207 0.000 2.249 35 H HA 0.270 4.826 4.556 0.000 0.000 0.261 35 H C 0.023 175.393 175.328 0.070 0.000 0.976 35 H CA 0.358 56.344 56.048 -0.102 0.000 1.322 35 H CB 0.650 30.423 29.762 0.018 0.000 1.418 35 H HN 0.716 nan 8.280 nan 0.000 0.561 36 N N 0.507 119.132 118.700 -0.126 0.000 2.356 36 N HA 0.034 4.774 4.740 -0.000 0.000 0.178 36 N C 0.049 175.569 175.510 0.018 0.000 1.075 36 N CA 0.284 53.251 53.050 -0.138 0.000 0.889 36 N CB 0.755 39.116 38.487 -0.209 0.000 0.999 36 N HN 0.049 nan 8.380 nan 0.000 0.464 37 S N 1.062 116.809 115.700 0.079 0.000 3.548 37 S HA 0.365 4.835 4.470 -0.000 0.000 0.195 37 S C 1.323 175.786 174.600 -0.230 0.000 1.432 37 S CA -0.419 57.762 58.200 -0.032 0.000 1.087 37 S CB 0.471 63.660 63.200 -0.017 0.000 1.337 37 S HN 0.305 nan 8.310 nan 0.000 0.505 38 A N 1.840 124.503 122.820 -0.262 0.000 1.883 38 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 38 A C 2.036 179.367 177.584 -0.422 0.000 1.186 38 A CA 1.593 53.283 52.037 -0.579 0.000 0.624 38 A CB -0.470 18.424 19.000 -0.177 0.000 0.822 38 A HN 0.630 nan 8.150 nan 0.000 0.444 39 E N -0.310 119.758 120.200 -0.219 0.000 2.070 39 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 39 E C 2.127 178.632 176.600 -0.158 0.000 1.004 39 E CA 1.299 57.608 56.400 -0.152 0.000 0.805 39 E CB -0.263 29.380 29.700 -0.094 0.000 0.744 39 E HN 0.548 nan 8.360 nan 0.000 0.451 40 A N 0.827 123.553 122.820 -0.157 0.000 1.929 40 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 40 A C 2.335 179.830 177.584 -0.149 0.000 1.176 40 A CA 1.509 53.473 52.037 -0.121 0.000 0.628 40 A CB -0.595 18.355 19.000 -0.085 0.000 0.816 40 A HN 0.408 nan 8.150 nan 0.000 0.444 41 A N -0.394 122.275 122.820 -0.251 0.000 1.902 41 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 41 A C 2.204 179.674 177.584 -0.191 0.000 1.181 41 A CA 1.834 53.719 52.037 -0.252 0.000 0.623 41 A CB -0.911 17.773 19.000 -0.527 0.000 0.818 41 A HN 0.386 nan 8.150 nan 0.000 0.443 42 V N -0.552 119.225 119.914 -0.229 0.000 2.358 42 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 42 V C 2.756 178.796 176.094 -0.090 0.000 1.047 42 V CA 2.184 64.403 62.300 -0.136 0.000 1.035 42 V CB -0.811 30.933 31.823 -0.131 0.000 0.658 42 V HN 0.638 nan 8.190 nan 0.000 0.452 43 S N -0.033 115.611 115.700 -0.094 0.000 2.370 43 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 43 S C 1.941 176.504 174.600 -0.062 0.000 1.033 43 S CA 2.115 60.274 58.200 -0.068 0.000 1.011 43 S CB -0.342 62.820 63.200 -0.064 0.000 0.852 43 S HN 0.465 nan 8.310 nan 0.000 0.457 44 L N 1.704 122.887 121.223 -0.068 0.000 2.056 44 L HA 0.166 4.505 4.340 -0.000 0.000 0.207 44 L C 2.429 179.253 176.870 -0.076 0.000 1.078 44 L CA 2.076 56.877 54.840 -0.065 0.000 0.749 44 L CB -1.263 40.764 42.059 -0.055 0.000 0.901 44 L HN 0.281 nan 8.230 nan 0.000 0.433 45 A N -0.350 122.435 122.820 -0.059 0.000 1.873 45 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 45 A C 2.017 179.575 177.584 -0.045 0.000 1.193 45 A CA 2.137 54.149 52.037 -0.040 0.000 0.629 45 A CB -1.115 17.878 19.000 -0.011 0.000 0.826 45 A HN 0.551 nan 8.150 nan 0.000 0.447 46 D N -0.798 119.578 120.400 -0.039 0.000 2.116 46 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 46 D C 1.911 178.189 176.300 -0.037 0.000 0.998 46 D CA 1.620 55.603 54.000 -0.030 0.000 0.836 46 D CB -0.411 40.373 40.800 -0.028 0.000 0.951 46 D HN 0.755 nan 8.370 nan 0.000 0.449 47 E N 0.180 120.348 120.200 -0.053 0.000 2.051 47 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 47 E C 2.294 178.842 176.600 -0.086 0.000 0.991 47 E CA 0.600 56.966 56.400 -0.056 0.000 0.799 47 E CB -0.075 29.591 29.700 -0.056 0.000 0.748 47 E HN 0.231 nan 8.360 nan 0.000 0.449 48 L N 0.844 121.960 121.223 -0.178 0.000 2.056 48 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 48 L C 2.335 179.116 176.870 -0.147 0.000 1.078 48 L CA 0.895 55.495 54.840 -0.400 0.000 0.749 48 L CB -0.601 40.988 42.059 -0.783 0.000 0.901 48 L HN 0.177 nan 8.230 nan 0.000 0.433 49 N N 0.409 119.080 118.700 -0.049 0.000 2.244 49 N HA -0.175 4.565 4.740 -0.000 0.000 0.183 49 N C 1.765 177.301 175.510 0.043 0.000 1.016 49 N CA 0.989 54.063 53.050 0.041 0.000 0.866 49 N CB -0.084 38.428 38.487 0.042 0.000 0.980 49 N HN 0.283 nan 8.380 nan 0.000 0.430 50 K N 1.062 121.474 120.400 0.019 0.000 2.103 50 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 50 K C 1.793 178.417 176.600 0.040 0.000 1.048 50 K CA 1.249 57.549 56.287 0.022 0.000 0.930 50 K CB 0.093 32.598 32.500 0.007 0.000 0.716 50 K HN -0.037 nan 8.250 nan 0.000 0.444 51 E N 0.187 120.424 120.200 0.061 0.000 2.028 51 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 51 E C -0.264 176.400 176.600 0.107 0.000 0.984 51 E CA 1.210 57.669 56.400 0.098 0.000 0.800 51 E CB 0.357 30.151 29.700 0.156 0.000 0.758 51 E HN 0.122 nan 8.360 nan 0.000 0.448 52 R N -0.165 120.429 120.500 0.156 0.000 2.514 52 R HA 0.402 4.742 4.340 -0.000 0.000 0.296 52 R C -0.977 175.390 176.300 0.112 0.000 1.012 52 R CA -0.461 55.702 56.100 0.104 0.000 0.897 52 R CB 2.048 32.381 30.300 0.055 0.000 1.184 52 R HN -0.086 nan 8.270 nan 0.000 0.440 53 S N 2.137 117.882 115.700 0.075 0.000 2.552 53 S HA -0.027 4.443 4.470 -0.000 0.000 0.289 53 S C 0.350 175.010 174.600 0.101 0.000 1.304 53 S CA 0.218 58.464 58.200 0.076 0.000 1.063 53 S CB -0.004 63.229 63.200 0.054 0.000 0.848 53 S HN 0.784 nan 8.310 nan 0.000 0.499 54 N N 0.344 119.117 118.700 0.121 0.000 2.740 54 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 54 N C 0.481 176.151 175.510 0.267 0.000 1.062 54 N CA 1.048 54.203 53.050 0.175 0.000 0.704 54 N CB -1.520 37.052 38.487 0.143 0.000 0.968 54 N HN 0.728 nan 8.380 nan 0.000 0.547 55 T N -4.680 110.017 114.554 0.239 0.000 3.044 55 T HA 0.629 4.979 4.350 -0.000 0.000 0.260 55 T C 0.323 175.177 174.700 0.257 0.000 1.019 55 T CA 0.234 62.441 62.100 0.178 0.000 0.921 55 T CB 0.778 69.755 68.868 0.181 0.000 1.053 55 T HN 0.463 nan 8.240 nan 0.000 0.533 56 A N 1.302 124.325 122.820 0.339 0.000 2.427 56 A HA 0.787 5.107 4.320 -0.000 0.000 0.298 56 A C -0.675 177.066 177.584 0.262 0.000 1.036 56 A CA -0.753 51.462 52.037 0.298 0.000 0.701 56 A CB 1.799 20.846 19.000 0.078 0.000 1.250 56 A HN 0.949 nan 8.150 nan 0.000 0.412 57 V N 0.279 120.346 119.914 0.255 0.000 3.078 57 V HA 0.936 5.056 4.120 -0.000 0.000 0.311 57 V C -0.068 176.108 176.094 0.136 0.000 1.138 57 V CA -0.521 61.855 62.300 0.126 0.000 1.007 57 V CB 1.162 32.984 31.823 -0.002 0.000 1.045 57 V HN 1.743 nan 8.190 nan 0.000 0.432 58 V N -0.255 119.737 119.914 0.131 0.000 2.834 58 V HA 0.895 5.015 4.120 -0.000 0.000 0.313 58 V C -0.116 176.112 176.094 0.223 0.000 1.060 58 V CA -0.439 61.992 62.300 0.219 0.000 0.989 58 V CB 1.300 33.270 31.823 0.245 0.000 1.041 58 V HN 1.546 nan 8.190 nan 0.000 0.459 59 C N 3.812 123.254 119.300 0.238 0.000 2.607 59 C HA 0.478 4.938 4.460 -0.000 0.000 0.350 59 C C -0.663 174.193 174.990 -0.223 0.000 1.101 59 C CA -0.271 58.788 59.018 0.070 0.000 1.282 59 C CB 1.114 28.921 27.740 0.112 0.000 1.825 59 C HN 1.095 nan 8.230 nan 0.000 0.460 60 Q N 3.227 122.789 119.800 -0.398 0.000 2.256 60 Q HA 0.739 5.079 4.340 -0.000 0.000 0.254 60 Q C -0.612 175.275 176.000 -0.190 0.000 0.916 60 Q CA 0.179 55.555 55.803 -0.711 0.000 0.932 60 Q CB 1.768 30.141 28.738 -0.609 0.000 1.207 60 Q HN 1.032 nan 8.270 nan 0.000 0.426 61 A N 3.695 126.490 122.820 -0.042 0.000 2.566 61 A HA 0.306 4.626 4.320 -0.000 0.000 0.297 61 A C -1.409 176.253 177.584 0.131 0.000 1.059 61 A CA -0.785 51.311 52.037 0.099 0.000 0.691 61 A CB 1.316 20.367 19.000 0.085 0.000 1.282 61 A HN 0.666 nan 8.150 nan 0.000 0.401 62 D N 1.478 121.858 120.400 -0.033 0.000 2.348 62 D HA 0.359 4.999 4.640 -0.000 0.000 0.253 62 D C 0.423 176.619 176.300 -0.172 0.000 1.161 62 D CA 0.098 53.897 54.000 -0.334 0.000 0.876 62 D CB 0.770 41.430 40.800 -0.232 0.000 1.160 62 D HN 0.400 nan 8.370 nan 0.000 0.459 63 L N 2.805 123.920 121.223 -0.180 0.000 2.700 63 L HA 0.126 4.466 4.340 -0.000 0.000 0.234 63 L C 0.773 177.607 176.870 -0.061 0.000 1.156 63 L CA -0.135 54.649 54.840 -0.094 0.000 0.946 63 L CB 0.086 42.099 42.059 -0.078 0.000 1.216 63 L HN 0.260 nan 8.230 nan 0.000 0.493 64 T N 0.698 115.205 114.554 -0.078 0.000 2.928 64 T HA -0.046 4.304 4.350 -0.000 0.000 0.305 64 T C 0.436 175.129 174.700 -0.010 0.000 1.035 64 T CA 0.000 62.086 62.100 -0.025 0.000 1.145 64 T CB 0.406 69.262 68.868 -0.020 0.000 0.963 64 T HN 0.125 nan 8.240 nan 0.000 0.545 65 N N 1.998 120.703 118.700 0.007 0.000 2.458 65 N HA 0.266 5.006 4.740 -0.000 0.000 0.258 65 N C -0.313 175.203 175.510 0.010 0.000 1.219 65 N CA 0.340 53.396 53.050 0.011 0.000 0.902 65 N CB 0.295 38.791 38.487 0.014 0.000 1.076 65 N HN 0.814 nan 8.380 nan 0.000 0.455 66 S N 1.748 117.455 115.700 0.010 0.000 2.656 66 S HA 0.185 4.655 4.470 -0.000 0.000 0.265 66 S C 0.589 175.196 174.600 0.011 0.000 1.132 66 S CA -0.666 57.540 58.200 0.010 0.000 0.819 66 S CB 0.062 63.267 63.200 0.008 0.000 1.119 66 S HN 0.577 nan 8.310 nan 0.000 0.476 67 N N 0.906 119.612 118.700 0.010 0.000 2.272 67 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 67 N C 1.668 177.183 175.510 0.008 0.000 1.014 67 N CA 2.104 55.160 53.050 0.010 0.000 0.870 67 N CB -1.070 37.422 38.487 0.008 0.000 0.975 67 N HN 1.252 nan 8.380 nan 0.000 0.433 68 V N -3.029 116.889 119.914 0.006 0.000 3.650 68 V HA 0.208 4.328 4.120 -0.000 0.000 0.271 68 V C 2.129 178.222 176.094 -0.001 0.000 1.281 68 V CA -0.034 62.267 62.300 0.002 0.000 1.120 68 V CB -0.691 31.133 31.823 0.002 0.000 0.856 68 V HN 0.072 nan 8.190 nan 0.000 0.443 69 L N 1.684 122.907 121.223 0.001 0.000 2.012 69 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 69 L C -0.012 176.855 176.870 -0.004 0.000 1.073 69 L CA 2.592 57.430 54.840 -0.004 0.000 0.748 69 L CB -1.605 40.456 42.059 0.003 0.000 0.891 69 L HN 0.283 nan 8.230 nan 0.000 0.431 70 P HA -0.152 nan 4.420 nan 0.000 0.215 70 P C 1.600 178.890 177.300 -0.017 0.000 1.153 70 P CA 2.029 65.127 63.100 -0.003 0.000 0.853 70 P CB -0.214 31.491 31.700 0.009 0.000 0.788 71 A N -0.562 122.250 122.820 -0.013 0.000 1.908 71 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 71 A C 2.341 179.915 177.584 -0.017 0.000 1.181 71 A CA 2.311 54.339 52.037 -0.016 0.000 0.627 71 A CB -1.614 17.380 19.000 -0.011 0.000 0.818 71 A HN 0.139 nan 8.150 nan 0.000 0.445 72 S N -0.883 114.806 115.700 -0.018 0.000 2.368 72 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 72 S C 1.941 176.522 174.600 -0.032 0.000 1.030 72 S CA 1.458 59.645 58.200 -0.022 0.000 0.999 72 S CB -0.697 62.488 63.200 -0.025 0.000 0.844 72 S HN 0.735 nan 8.310 nan 0.000 0.459 73 C N 1.371 120.647 119.300 -0.040 0.000 2.446 73 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 73 C C 2.682 177.655 174.990 -0.029 0.000 1.275 73 C CA 0.453 59.442 59.018 -0.049 0.000 1.727 73 C CB -1.163 26.544 27.740 -0.055 0.000 2.010 73 C HN 0.682 nan 8.230 nan 0.000 0.486 74 E N 0.805 120.987 120.200 -0.029 0.000 2.160 74 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 74 E C 1.927 178.522 176.600 -0.008 0.000 0.991 74 E CA 1.138 57.522 56.400 -0.026 0.000 0.810 74 E CB -0.005 29.672 29.700 -0.038 0.000 0.742 74 E HN 0.508 nan 8.360 nan 0.000 0.466 75 E N 0.234 120.430 120.200 -0.007 0.000 2.158 75 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 75 E C 2.119 178.732 176.600 0.022 0.000 0.982 75 E CA 0.420 56.822 56.400 0.005 0.000 0.823 75 E CB -0.064 29.636 29.700 -0.001 0.000 0.766 75 E HN 0.430 nan 8.360 nan 0.000 0.468 76 I N 0.932 121.512 120.570 0.017 0.000 2.163 76 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 76 I C 2.087 178.250 176.117 0.077 0.000 1.085 76 I CA 0.784 62.103 61.300 0.033 0.000 1.347 76 I CB -0.209 37.779 38.000 -0.021 0.000 1.044 76 I HN 0.080 nan 8.210 nan 0.000 0.408 77 I N 0.735 121.359 120.570 0.091 0.000 2.252 77 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 77 I C 2.177 178.439 176.117 0.242 0.000 1.102 77 I CA 1.474 62.881 61.300 0.179 0.000 1.385 77 I CB -1.601 36.505 38.000 0.175 0.000 1.064 77 I HN 0.309 nan 8.210 nan 0.000 0.414 78 N N 0.965 119.747 118.700 0.136 0.000 2.166 78 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 78 N C 1.988 177.573 175.510 0.125 0.000 1.019 78 N CA 1.291 54.413 53.050 0.120 0.000 0.856 78 N CB -0.288 38.215 38.487 0.026 0.000 0.993 78 N HN 0.240 nan 8.380 nan 0.000 0.426 79 S N -0.111 115.636 115.700 0.079 0.000 2.399 79 S HA -0.119 4.350 4.470 -0.000 0.000 0.231 79 S C 2.221 176.815 174.600 -0.009 0.000 1.022 79 S CA 0.638 58.854 58.200 0.026 0.000 0.983 79 S CB -0.430 62.784 63.200 0.024 0.000 0.803 79 S HN 0.513 nan 8.310 nan 0.000 0.480 80 C N 0.785 120.123 119.300 0.064 0.000 2.476 80 C HA 0.016 4.476 4.460 -0.000 0.000 0.278 80 C C 2.230 177.202 174.990 -0.030 0.000 1.274 80 C CA 0.367 59.406 59.018 0.035 0.000 1.713 80 C CB -1.578 26.217 27.740 0.093 0.000 2.039 80 C HN 0.572 nan 8.230 nan 0.000 0.484 81 F N 1.124 121.081 119.950 0.012 0.000 2.134 81 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 81 F C 2.685 178.464 175.800 -0.035 0.000 1.097 81 F CA 1.722 59.722 58.000 0.000 0.000 1.264 81 F CB -0.488 38.502 39.000 -0.018 0.000 1.001 81 F HN 0.166 nan 8.300 nan 0.000 0.479 82 R N -0.042 120.524 120.500 0.110 0.000 2.083 82 R HA -0.172 4.167 4.340 -0.000 0.000 0.237 82 R C 2.434 178.673 176.300 -0.101 0.000 1.137 82 R CA 1.414 57.517 56.100 0.006 0.000 0.951 82 R CB -0.864 29.426 30.300 -0.017 0.000 0.851 82 R HN 0.305 nan 8.270 nan 0.000 0.434 83 A N -0.006 122.646 122.820 -0.280 0.000 1.873 83 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 83 A C 1.545 178.846 177.584 -0.472 0.000 1.186 83 A CA 1.159 52.831 52.037 -0.608 0.000 0.616 83 A CB -0.182 18.026 19.000 -1.319 0.000 0.823 83 A HN 0.343 nan 8.150 nan 0.000 0.442 84 F N -2.378 117.573 119.950 0.001 0.000 2.798 84 F HA 0.385 4.912 4.527 -0.000 0.000 0.328 84 F C 1.651 177.421 175.800 -0.050 0.000 1.098 84 F CA 0.264 58.248 58.000 -0.027 0.000 1.172 84 F CB 0.772 39.747 39.000 -0.042 0.000 1.072 84 F HN 0.366 nan 8.300 nan 0.000 0.555 85 G N 2.259 111.115 108.800 0.094 0.000 2.168 85 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 85 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 85 G C 0.127 175.033 174.900 0.010 0.000 0.977 85 G CA 0.464 45.622 45.100 0.097 0.000 0.659 85 G HN 0.553 nan 8.290 nan 0.000 0.533 86 R N -2.520 117.795 120.500 -0.307 0.000 2.765 86 R HA 0.610 4.950 4.340 -0.000 0.000 0.277 86 R C -1.557 174.229 176.300 -0.857 0.000 1.028 86 R CA -0.447 55.276 56.100 -0.629 0.000 0.860 86 R CB 0.681 30.859 30.300 -0.203 0.000 1.270 86 R HN 0.807 nan 8.270 nan 0.000 0.484 87 C N 1.787 120.579 119.300 -0.847 0.000 2.679 87 C HA 0.416 4.876 4.460 -0.000 0.000 0.354 87 C C -0.406 174.542 174.990 -0.069 0.000 1.067 87 C CA -0.303 58.486 59.018 -0.382 0.000 1.317 87 C CB 0.512 28.019 27.740 -0.388 0.000 1.843 87 C HN 1.032 nan 8.230 nan 0.000 0.459 88 D N 2.146 122.631 120.400 0.143 0.000 2.380 88 D HA 0.232 4.872 4.640 -0.000 0.000 0.212 88 D C -0.019 176.540 176.300 0.431 0.000 1.021 88 D CA 0.668 54.818 54.000 0.249 0.000 0.884 88 D CB 0.630 41.551 40.800 0.203 0.000 1.001 88 D HN 0.373 nan 8.370 nan 0.000 0.506 89 V N 1.283 121.405 119.914 0.346 0.000 2.686 89 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 89 V C -1.526 174.551 176.094 -0.028 0.000 1.065 89 V CA -0.981 61.364 62.300 0.076 0.000 0.894 89 V CB 2.612 34.383 31.823 -0.087 0.000 1.004 89 V HN -0.038 nan 8.190 nan 0.000 0.424 90 L N 5.995 127.028 121.223 -0.317 0.000 2.356 90 L HA 0.804 5.144 4.340 -0.000 0.000 0.277 90 L C -0.940 175.790 176.870 -0.232 0.000 0.996 90 L CA -0.122 54.550 54.840 -0.281 0.000 0.822 90 L CB 1.956 43.727 42.059 -0.481 0.000 1.256 90 L HN 0.422 nan 8.230 nan 0.000 0.413 91 V N 5.168 124.997 119.914 -0.141 0.000 2.334 91 V HA 0.449 4.569 4.120 -0.000 0.000 0.281 91 V C -0.281 175.765 176.094 -0.079 0.000 1.016 91 V CA -0.673 61.559 62.300 -0.112 0.000 0.832 91 V CB 1.266 33.034 31.823 -0.091 0.000 0.999 91 V HN 0.725 nan 8.190 nan 0.000 0.439 92 N N 4.054 122.705 118.700 -0.083 0.000 2.602 92 N HA 0.127 4.867 4.740 -0.000 0.000 0.238 92 N C 0.695 176.186 175.510 -0.033 0.000 1.084 92 N CA 0.090 53.104 53.050 -0.059 0.000 0.952 92 N CB 0.946 39.393 38.487 -0.065 0.000 1.244 92 N HN 0.793 nan 8.380 nan 0.000 0.512 93 N N 1.397 120.093 118.700 -0.007 0.000 2.510 93 N HA 0.061 4.801 4.740 -0.000 0.000 0.186 93 N C 0.288 175.824 175.510 0.044 0.000 1.051 93 N CA -0.148 52.909 53.050 0.012 0.000 0.877 93 N CB 0.253 38.750 38.487 0.017 0.000 1.183 93 N HN 0.367 nan 8.380 nan 0.000 0.443 94 A N 0.281 123.145 122.820 0.073 0.000 2.565 94 A HA 0.375 4.695 4.320 -0.000 0.000 0.237 94 A C 0.044 177.688 177.584 0.100 0.000 1.053 94 A CA 0.528 52.635 52.037 0.116 0.000 0.755 94 A CB -0.151 18.946 19.000 0.161 0.000 0.980 94 A HN 0.324 nan 8.150 nan 0.000 0.506 95 S N 0.777 116.557 115.700 0.133 0.000 2.563 95 S HA 0.587 5.057 4.470 -0.000 0.000 0.279 95 S C -0.546 174.187 174.600 0.221 0.000 1.155 95 S CA 0.046 58.344 58.200 0.163 0.000 0.928 95 S CB 0.889 64.190 63.200 0.169 0.000 1.107 95 S HN 2.032 nan 8.310 nan 0.000 0.462 96 A N 3.556 126.519 122.820 0.239 0.000 2.327 96 A HA 0.827 5.147 4.320 -0.000 0.000 0.283 96 A C -0.820 176.974 177.584 0.349 0.000 1.127 96 A CA -0.445 51.766 52.037 0.290 0.000 0.810 96 A CB 0.240 19.402 19.000 0.269 0.000 1.066 96 A HN 1.268 nan 8.150 nan 0.000 0.492 97 F N 3.450 123.487 119.950 0.144 0.000 2.831 97 F HA 0.588 5.114 4.527 -0.001 0.000 0.346 97 F C -1.366 174.544 175.800 0.184 0.000 1.224 97 F CA -0.506 57.489 58.000 -0.009 0.000 1.048 97 F CB 1.106 40.023 39.000 -0.139 0.000 1.339 97 F HN 0.767 nan 8.300 nan 0.000 0.514 98 Y N 4.033 124.117 120.300 -0.359 0.000 2.687 98 Y HA 0.660 5.210 4.550 0.001 0.000 0.338 98 Y C -3.280 172.110 175.900 -0.849 0.000 1.189 98 Y CA -2.709 55.103 58.100 -0.481 0.000 1.097 98 Y CB 0.478 38.792 38.460 -0.244 0.000 1.342 98 Y HN 0.222 nan 8.280 nan 0.000 0.461 99 P HA 0.298 nan 4.420 nan 0.000 0.277 99 P C -0.545 176.496 177.300 -0.431 0.000 1.240 99 P CA -0.239 62.121 63.100 -1.233 0.000 0.798 99 P CB 1.478 32.624 31.700 -0.923 0.000 0.979 100 T N -1.861 112.485 114.554 -0.348 0.000 3.296 100 T HA 0.360 4.710 4.350 -0.000 0.000 0.333 100 T C -2.678 171.962 174.700 -0.100 0.000 1.280 100 T CA -2.073 59.946 62.100 -0.135 0.000 1.558 100 T CB 0.160 68.975 68.868 -0.088 0.000 0.929 100 T HN 0.182 nan 8.240 nan 0.000 0.596 101 P HA 0.252 nan 4.420 nan 0.000 0.269 101 P C 0.839 178.125 177.300 -0.023 0.000 1.209 101 P CA -0.575 62.495 63.100 -0.049 0.000 0.776 101 P CB 1.260 32.935 31.700 -0.043 0.000 0.876 102 L N 1.130 122.348 121.223 -0.008 0.000 2.179 102 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 102 L C 1.085 177.954 176.870 -0.002 0.000 1.096 102 L CA 0.890 55.729 54.840 -0.002 0.000 0.779 102 L CB -0.156 41.906 42.059 0.006 0.000 0.922 102 L HN 0.169 nan 8.230 nan 0.000 0.443 114 K N 1.148 121.517 120.400 -0.052 0.000 2.326 114 K HA 0.421 4.741 4.320 -0.000 0.000 0.275 114 K C 0.812 177.411 176.600 -0.001 0.000 1.018 114 K CA 0.213 56.486 56.287 -0.024 0.000 0.962 114 K CB 0.743 33.227 32.500 -0.028 0.000 0.953 114 K HN 0.705 nan 8.250 nan 0.000 0.475 115 T N -1.363 113.197 114.554 0.009 0.000 2.856 115 T HA -0.023 4.327 4.350 -0.000 0.000 0.306 115 T C 1.271 175.988 174.700 0.029 0.000 1.062 115 T CA -0.787 61.322 62.100 0.014 0.000 1.083 115 T CB 1.154 70.030 68.868 0.013 0.000 0.984 115 T HN 0.332 nan 8.240 nan 0.000 0.542 116 V N 1.011 120.940 119.914 0.024 0.000 2.490 116 V HA -0.108 4.012 4.120 -0.000 0.000 0.250 116 V C 2.518 178.632 176.094 0.033 0.000 1.061 116 V CA 1.864 64.182 62.300 0.030 0.000 1.064 116 V CB -0.821 31.012 31.823 0.017 0.000 0.670 116 V HN 0.895 nan 8.190 nan 0.000 0.461 117 E N -0.162 120.053 120.200 0.026 0.000 2.150 117 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 117 E C 2.237 178.858 176.600 0.036 0.000 0.985 117 E CA 1.648 58.063 56.400 0.025 0.000 0.814 117 E CB -0.515 29.196 29.700 0.017 0.000 0.752 117 E HN 0.666 nan 8.360 nan 0.000 0.466 118 T N 1.747 116.328 114.554 0.044 0.000 2.746 118 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 118 T C 1.921 176.683 174.700 0.102 0.000 1.039 118 T CA 1.312 63.449 62.100 0.062 0.000 1.142 118 T CB -0.147 68.753 68.868 0.052 0.000 0.866 118 T HN 0.248 nan 8.240 nan 0.000 0.444 119 Q N 0.307 120.181 119.800 0.124 0.000 2.084 119 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 119 Q C 2.587 178.635 176.000 0.080 0.000 0.978 119 Q CA 1.128 57.041 55.803 0.185 0.000 0.844 119 Q CB -0.508 28.350 28.738 0.199 0.000 0.898 119 Q HN 0.337 nan 8.270 nan 0.000 0.426 120 V N 1.231 121.174 119.914 0.048 0.000 2.255 120 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 120 V C 2.340 178.449 176.094 0.027 0.000 1.051 120 V CA 1.984 64.297 62.300 0.022 0.000 1.018 120 V CB -1.112 30.720 31.823 0.014 0.000 0.641 120 V HN 0.446 nan 8.190 nan 0.000 0.445 121 A N -0.429 122.414 122.820 0.038 0.000 1.883 121 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 121 A C 2.172 179.784 177.584 0.047 0.000 1.186 121 A CA 2.228 54.287 52.037 0.036 0.000 0.624 121 A CB -0.527 18.495 19.000 0.037 0.000 0.822 121 A HN 0.667 nan 8.150 nan 0.000 0.444 122 E N -0.422 119.827 120.200 0.082 0.000 2.028 122 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 122 E C 2.052 178.698 176.600 0.076 0.000 0.984 122 E CA 1.167 57.631 56.400 0.107 0.000 0.800 122 E CB -0.261 29.568 29.700 0.215 0.000 0.758 122 E HN 0.606 nan 8.360 nan 0.000 0.448 123 L N 0.760 122.001 121.223 0.029 0.000 2.072 123 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 123 L C 2.333 179.208 176.870 0.009 0.000 1.079 123 L CA 0.535 55.370 54.840 -0.009 0.000 0.752 123 L CB -0.197 41.798 42.059 -0.107 0.000 0.906 123 L HN 0.186 nan 8.230 nan 0.000 0.436 124 I N -0.271 120.300 120.570 0.001 0.000 2.480 124 I HA -0.051 4.119 4.170 -0.000 0.000 0.251 124 I C 2.625 178.744 176.117 0.002 0.000 1.124 124 I CA 1.247 62.542 61.300 -0.008 0.000 1.444 124 I CB -1.893 36.098 38.000 -0.014 0.000 1.098 124 I HN 0.199 nan 8.210 nan 0.000 0.428 125 G N 1.803 110.612 108.800 0.014 0.000 2.480 125 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 125 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 125 G C 1.756 176.666 174.900 0.018 0.000 1.200 125 G CA 2.142 47.252 45.100 0.017 0.000 0.782 125 G HN 0.461 nan 8.290 nan 0.000 0.554 126 T N -1.129 113.443 114.554 0.029 0.000 2.777 126 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 126 T C 2.065 176.782 174.700 0.029 0.000 1.040 126 T CA 1.429 63.550 62.100 0.035 0.000 1.141 126 T CB -0.248 68.665 68.868 0.075 0.000 0.868 126 T HN 0.208 nan 8.240 nan 0.000 0.444 127 N N 1.258 119.972 118.700 0.023 0.000 2.416 127 N HA 0.267 5.007 4.740 -0.000 0.000 0.177 127 N C 1.697 177.194 175.510 -0.022 0.000 1.036 127 N CA 1.130 54.176 53.050 -0.007 0.000 0.901 127 N CB 0.177 38.634 38.487 -0.050 0.000 0.976 127 N HN 0.655 nan 8.380 nan 0.000 0.444 128 A N -0.103 122.712 122.820 -0.007 0.000 1.852 128 A HA 0.302 4.622 4.320 -0.000 0.000 0.205 128 A C 1.906 179.517 177.584 0.044 0.000 1.757 128 A CA -0.187 51.851 52.037 0.001 0.000 1.088 128 A CB -0.099 18.887 19.000 -0.025 0.000 1.079 128 A HN 0.000 nan 8.150 nan 0.000 0.524 129 I N 0.734 121.328 120.570 0.041 0.000 2.233 129 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 129 I C 2.892 179.092 176.117 0.140 0.000 1.093 129 I CA 1.171 62.528 61.300 0.095 0.000 1.380 129 I CB -0.235 37.797 38.000 0.052 0.000 1.067 129 I HN 0.331 nan 8.210 nan 0.000 0.413 130 A N 1.386 124.242 122.820 0.060 0.000 1.877 130 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 130 A C 0.088 177.679 177.584 0.012 0.000 1.186 130 A CA 1.760 53.808 52.037 0.018 0.000 0.620 130 A CB -1.982 17.000 19.000 -0.029 0.000 0.822 130 A HN 0.247 nan 8.150 nan 0.000 0.443 131 P HA -0.184 nan 4.420 nan 0.000 0.216 131 P C 1.449 178.773 177.300 0.041 0.000 1.150 131 P CA 1.246 64.349 63.100 0.004 0.000 0.843 131 P CB -0.154 31.550 31.700 0.007 0.000 0.787 132 F N 0.148 120.074 119.950 -0.039 0.000 2.102 132 F HA -0.150 4.378 4.527 0.001 0.000 0.298 132 F C 1.876 177.664 175.800 -0.020 0.000 1.105 132 F CA 1.503 59.486 58.000 -0.028 0.000 1.239 132 F CB -0.988 37.998 39.000 -0.023 0.000 0.991 132 F HN -0.253 nan 8.300 nan 0.000 0.474 133 L N -0.137 120.979 121.223 -0.179 0.000 2.093 133 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 133 L C 2.498 179.253 176.870 -0.192 0.000 1.085 133 L CA 1.040 55.725 54.840 -0.257 0.000 0.755 133 L CB -0.766 41.263 42.059 -0.050 0.000 0.904 133 L HN 0.227 nan 8.230 nan 0.000 0.435 134 L N -0.849 120.307 121.223 -0.112 0.000 2.046 134 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 134 L C 2.628 179.469 176.870 -0.048 0.000 1.077 134 L CA 1.450 56.249 54.840 -0.067 0.000 0.747 134 L CB -0.836 41.184 42.059 -0.066 0.000 0.896 134 L HN 0.247 nan 8.230 nan 0.000 0.432 135 T N -0.470 114.019 114.554 -0.108 0.000 2.708 135 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 135 T C 1.951 176.599 174.700 -0.086 0.000 1.037 135 T CA 1.454 63.498 62.100 -0.093 0.000 1.146 135 T CB -0.180 68.622 68.868 -0.110 0.000 0.865 135 T HN 0.209 nan 8.240 nan 0.000 0.435 136 M N 0.969 120.416 119.600 -0.255 0.000 2.073 136 M HA -0.137 4.343 4.480 -0.000 0.000 0.258 136 M C 2.683 178.904 176.300 -0.131 0.000 1.070 136 M CA 1.538 56.685 55.300 -0.256 0.000 1.103 136 M CB -0.466 31.888 32.600 -0.411 0.000 1.321 136 M HN 0.170 nan 8.290 nan 0.000 0.405 137 S N 0.012 115.656 115.700 -0.093 0.000 2.383 137 S HA -0.127 4.342 4.470 -0.000 0.000 0.227 137 S C 1.567 176.178 174.600 0.019 0.000 1.026 137 S CA 1.106 59.277 58.200 -0.047 0.000 0.981 137 S CB -0.441 62.743 63.200 -0.028 0.000 0.818 137 S HN 0.421 nan 8.310 nan 0.000 0.472 138 F N 2.499 122.412 119.950 -0.061 0.000 2.075 138 F HA -0.117 4.410 4.527 0.000 0.000 0.297 138 F C 2.341 178.119 175.800 -0.035 0.000 1.113 138 F CA 1.285 59.284 58.000 -0.001 0.000 1.218 138 F CB -0.631 38.362 39.000 -0.011 0.000 0.984 138 F HN 0.181 nan 8.300 nan 0.000 0.472 139 A N -0.375 122.500 122.820 0.091 0.000 1.930 139 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 139 A C 2.061 179.495 177.584 -0.250 0.000 1.175 139 A CA 1.691 53.665 52.037 -0.105 0.000 0.627 139 A CB -0.960 17.967 19.000 -0.121 0.000 0.815 139 A HN 0.537 nan 8.150 nan 0.000 0.443 140 Q N -0.326 119.356 119.800 -0.197 0.000 2.084 140 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 140 Q C 2.016 177.885 176.000 -0.219 0.000 0.978 140 Q CA 1.455 57.138 55.803 -0.200 0.000 0.844 140 Q CB -0.181 28.463 28.738 -0.157 0.000 0.898 140 Q HN 0.420 nan 8.270 nan 0.000 0.426 141 R N -0.045 120.305 120.500 -0.250 0.000 2.285 141 R HA -0.051 4.289 4.340 -0.000 0.000 0.213 141 R C 1.694 177.839 176.300 -0.258 0.000 1.068 141 R CA 0.691 56.577 56.100 -0.358 0.000 1.004 141 R CB -0.000 29.982 30.300 -0.530 0.000 0.873 141 R HN 0.467 nan 8.270 nan 0.000 0.467 142 Q N -0.013 119.652 119.800 -0.224 0.000 2.103 142 Q HA 0.107 4.447 4.340 -0.000 0.000 0.193 142 Q C 0.906 176.842 176.000 -0.106 0.000 0.986 142 Q CA 0.797 56.509 55.803 -0.151 0.000 0.834 142 Q CB 0.032 28.660 28.738 -0.184 0.000 0.915 142 Q HN 0.078 nan 8.270 nan 0.000 0.483 154 L N 1.414 122.715 121.223 0.129 0.000 2.305 154 L HA 0.706 5.046 4.340 -0.000 0.000 0.281 154 L C 0.648 177.624 176.870 0.177 0.000 1.085 154 L CA -0.345 54.630 54.840 0.225 0.000 0.813 154 L CB 1.311 43.533 42.059 0.271 0.000 1.157 154 L HN 0.565 nan 8.230 nan 0.000 0.436 155 S N 2.983 118.763 115.700 0.133 0.000 2.588 155 S HA 0.754 5.224 4.470 -0.000 0.000 0.269 155 S C -1.042 173.425 174.600 -0.222 0.000 1.157 155 S CA -0.902 57.284 58.200 -0.024 0.000 0.824 155 S CB 1.655 64.832 63.200 -0.038 0.000 1.126 155 S HN 0.415 nan 8.310 nan 0.000 0.464 156 I N 1.214 121.637 120.570 -0.246 0.000 2.509 156 I HA 0.617 4.787 4.170 -0.000 0.000 0.293 156 I C -1.199 174.806 176.117 -0.186 0.000 1.020 156 I CA -1.131 59.977 61.300 -0.319 0.000 1.088 156 I CB 2.258 40.043 38.000 -0.359 0.000 1.267 156 I HN 0.511 nan 8.210 nan 0.000 0.430 157 V N 5.153 124.966 119.914 -0.169 0.000 2.487 157 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 157 V C -0.499 175.534 176.094 -0.101 0.000 1.028 157 V CA -0.788 61.443 62.300 -0.114 0.000 0.860 157 V CB 1.811 33.576 31.823 -0.098 0.000 0.991 157 V HN 0.630 nan 8.190 nan 0.000 0.427 158 N N 4.206 122.858 118.700 -0.079 0.000 2.421 158 N HA 0.432 5.172 4.740 -0.000 0.000 0.285 158 N C -0.877 174.599 175.510 -0.057 0.000 1.027 158 N CA -0.622 52.387 53.050 -0.067 0.000 0.918 158 N CB 2.245 40.696 38.487 -0.061 0.000 1.152 158 N HN 0.399 nan 8.380 nan 0.000 0.485 159 L N 2.533 123.726 121.223 -0.051 0.000 2.363 159 L HA 0.222 4.562 4.340 -0.000 0.000 0.286 159 L C 0.662 177.498 176.870 -0.056 0.000 1.106 159 L CA -0.009 54.803 54.840 -0.047 0.000 0.859 159 L CB -0.614 41.424 42.059 -0.035 0.000 1.223 159 L HN 0.548 nan 8.230 nan 0.000 0.446 160 C N 2.450 121.710 119.300 -0.066 0.000 2.108 160 C HA 0.537 4.997 4.460 -0.000 0.000 0.348 160 C C 0.474 175.412 174.990 -0.088 0.000 2.883 160 C CA -0.504 58.461 59.018 -0.088 0.000 1.843 160 C CB 1.636 29.321 27.740 -0.091 0.000 2.291 160 C HN 0.748 nan 8.230 nan 0.000 0.353 161 D N -1.300 119.039 120.400 -0.101 0.000 2.891 161 D HA 0.382 5.022 4.640 -0.000 0.000 0.224 161 D C 0.141 176.390 176.300 -0.085 0.000 1.321 161 D CA -0.134 53.815 54.000 -0.085 0.000 0.929 161 D CB 1.673 42.434 40.800 -0.064 0.000 1.551 161 D HN 0.530 nan 8.370 nan 0.000 0.574 162 A N 3.844 126.622 122.820 -0.069 0.000 2.067 162 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 162 A C 1.533 179.098 177.584 -0.032 0.000 1.158 162 A CA 0.939 52.946 52.037 -0.050 0.000 0.661 162 A CB -0.139 18.837 19.000 -0.040 0.000 0.801 162 A HN 0.569 nan 8.150 nan 0.000 0.452 163 M N 0.648 120.231 119.600 -0.028 0.000 2.551 163 M HA 0.071 4.551 4.480 -0.000 0.000 0.252 163 M C 1.616 177.930 176.300 0.024 0.000 1.219 163 M CA 0.228 55.535 55.300 0.012 0.000 0.978 163 M CB -0.572 32.039 32.600 0.019 0.000 1.533 163 M HN 0.363 nan 8.290 nan 0.000 0.474 164 V N -1.433 118.459 119.914 -0.036 0.000 2.453 164 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 164 V C 1.226 177.374 176.094 0.091 0.000 1.068 164 V CA 1.854 64.111 62.300 -0.073 0.000 1.070 164 V CB -0.707 30.876 31.823 -0.399 0.000 0.664 164 V HN 0.313 nan 8.190 nan 0.000 0.461 165 D N -0.278 120.174 120.400 0.087 0.000 2.349 165 D HA 0.142 4.782 4.640 -0.000 0.000 0.214 165 D C 0.815 177.186 176.300 0.118 0.000 1.063 165 D CA 0.381 54.469 54.000 0.147 0.000 0.847 165 D CB 0.425 41.291 40.800 0.110 0.000 0.933 165 D HN 0.639 nan 8.370 nan 0.000 0.513 166 Q N 1.021 120.888 119.800 0.110 0.000 3.048 166 Q HA 0.201 4.541 4.340 -0.000 0.000 0.337 166 Q C -2.447 173.634 176.000 0.135 0.000 0.845 166 Q CA -1.220 54.651 55.803 0.113 0.000 0.942 166 Q CB 2.145 30.945 28.738 0.104 0.000 1.454 166 Q HN 0.077 nan 8.270 nan 0.000 0.392 167 P HA 0.106 nan 4.420 nan 0.000 0.274 167 P C -0.184 177.222 177.300 0.177 0.000 1.246 167 P CA -0.401 62.801 63.100 0.169 0.000 0.795 167 P CB 0.942 32.761 31.700 0.198 0.000 1.006 168 C N 1.610 121.002 119.300 0.152 0.000 2.662 168 C HA 0.199 4.659 4.460 -0.000 0.000 0.420 168 C C 1.184 176.352 174.990 0.295 0.000 1.314 168 C CA -0.248 58.860 59.018 0.149 0.000 1.963 168 C CB -1.031 26.571 27.740 -0.230 0.000 2.686 168 C HN 0.601 nan 8.230 nan 0.000 0.609 169 M N 3.896 123.667 119.600 0.286 0.000 2.248 169 M HA 0.391 4.870 4.480 -0.000 0.000 0.345 169 M C 0.942 177.442 176.300 0.333 0.000 1.243 169 M CA 1.242 56.694 55.300 0.253 0.000 1.090 169 M CB -0.302 32.404 32.600 0.175 0.000 1.683 169 M HN 1.190 nan 8.290 nan 0.000 0.450 170 A N 3.969 126.912 122.820 0.204 0.000 2.887 170 A HA -0.216 4.104 4.320 -0.000 0.000 0.257 170 A C 0.134 177.700 177.584 -0.030 0.000 1.372 170 A CA 1.344 53.427 52.037 0.076 0.000 0.879 170 A CB -2.746 16.252 19.000 -0.003 0.000 1.082 170 A HN 0.803 nan 8.150 nan 0.000 0.703 171 F N 0.377 120.357 119.950 0.050 0.000 2.963 171 F HA 0.310 4.837 4.527 -0.001 0.000 0.321 171 F C 1.699 177.564 175.800 0.108 0.000 1.234 171 F CA 0.616 58.653 58.000 0.062 0.000 1.296 171 F CB 0.283 39.346 39.000 0.105 0.000 0.981 171 F HN 0.178 nan 8.300 nan 0.000 0.507 172 S N 0.310 116.103 115.700 0.154 0.000 2.359 172 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 172 S C 2.260 176.918 174.600 0.098 0.000 1.039 172 S CA 1.485 59.752 58.200 0.112 0.000 1.042 172 S CB -0.258 62.973 63.200 0.052 0.000 0.915 172 S HN 0.456 nan 8.310 nan 0.000 0.439 173 L N -0.341 120.916 121.223 0.057 0.000 2.017 173 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 173 L C 2.346 179.255 176.870 0.064 0.000 1.073 173 L CA 1.697 56.555 54.840 0.029 0.000 0.745 173 L CB -0.622 41.424 42.059 -0.022 0.000 0.894 173 L HN 0.365 nan 8.230 nan 0.000 0.432 174 Y N 1.060 121.364 120.300 0.008 0.000 2.081 174 Y HA -0.373 4.177 4.550 0.000 0.000 0.280 174 Y C 2.569 178.544 175.900 0.125 0.000 1.163 174 Y CA 2.276 60.430 58.100 0.090 0.000 1.135 174 Y CB -0.537 38.075 38.460 0.253 0.000 0.970 174 Y HN 0.232 nan 8.280 nan 0.000 0.498 175 N N -0.197 118.588 118.700 0.142 0.000 2.166 175 N HA -0.219 4.521 4.740 -0.000 0.000 0.186 175 N C 1.855 177.396 175.510 0.052 0.000 1.019 175 N CA 1.713 54.801 53.050 0.063 0.000 0.856 175 N CB -0.198 38.425 38.487 0.227 0.000 0.993 175 N HN 0.481 nan 8.380 nan 0.000 0.426 176 M N 0.224 119.850 119.600 0.043 0.000 2.108 176 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 176 M C 2.351 178.645 176.300 -0.010 0.000 1.066 176 M CA 1.833 57.145 55.300 0.020 0.000 1.107 176 M CB -0.553 32.046 32.600 -0.001 0.000 1.356 176 M HN 0.223 nan 8.290 nan 0.000 0.406 177 G N 0.311 109.067 108.800 -0.073 0.000 2.418 177 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 177 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 177 G C 1.692 176.506 174.900 -0.144 0.000 1.158 177 G CA 0.722 45.761 45.100 -0.103 0.000 0.771 177 G HN 0.246 nan 8.290 nan 0.000 0.545 178 K N 0.050 120.296 120.400 -0.257 0.000 2.155 178 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 178 K C 2.059 178.555 176.600 -0.174 0.000 1.052 178 K CA 0.555 56.683 56.287 -0.265 0.000 0.948 178 K CB -0.486 31.765 32.500 -0.415 0.000 0.728 178 K HN 0.393 nan 8.250 nan 0.000 0.448 179 H N 0.571 119.569 119.070 -0.120 0.000 2.353 179 H HA -0.014 4.543 4.556 0.002 0.000 0.300 179 H C 1.919 177.209 175.328 -0.063 0.000 1.090 179 H CA 1.478 57.483 56.048 -0.072 0.000 1.327 179 H CB 0.185 29.916 29.762 -0.052 0.000 1.383 179 H HN 0.175 nan 8.280 nan 0.000 0.508 180 A N 0.989 123.841 122.820 0.053 0.000 1.940 180 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 180 A C 2.477 180.052 177.584 -0.016 0.000 1.176 180 A CA 1.298 53.336 52.037 0.002 0.000 0.631 180 A CB -0.714 18.270 19.000 -0.025 0.000 0.814 180 A HN 0.295 nan 8.150 nan 0.000 0.446 181 L N -0.236 120.964 121.223 -0.038 0.000 2.093 181 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 181 L C 2.404 179.248 176.870 -0.042 0.000 1.085 181 L CA 1.614 56.428 54.840 -0.043 0.000 0.755 181 L CB -0.429 41.588 42.059 -0.070 0.000 0.904 181 L HN 0.163 nan 8.230 nan 0.000 0.435 182 V N -0.130 119.748 119.914 -0.060 0.000 2.295 182 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 182 V C 2.601 178.685 176.094 -0.017 0.000 1.049 182 V CA 1.836 64.104 62.300 -0.053 0.000 1.024 182 V CB -1.632 30.140 31.823 -0.084 0.000 0.648 182 V HN 0.612 nan 8.190 nan 0.000 0.447 183 G N -0.097 108.704 108.800 0.001 0.000 2.446 183 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 183 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 183 G C 1.596 176.503 174.900 0.012 0.000 1.168 183 G CA 1.238 46.343 45.100 0.009 0.000 0.771 183 G HN 0.457 nan 8.290 nan 0.000 0.551 184 L N 0.978 122.210 121.223 0.015 0.000 2.046 184 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 184 L C 2.880 179.767 176.870 0.029 0.000 1.077 184 L CA 2.696 57.562 54.840 0.044 0.000 0.747 184 L CB -1.044 41.054 42.059 0.066 0.000 0.896 184 L HN 0.192 nan 8.230 nan 0.000 0.432 185 T N -0.484 114.072 114.554 0.003 0.000 2.684 185 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 185 T C 1.818 176.517 174.700 -0.003 0.000 1.036 185 T CA 2.097 64.191 62.100 -0.011 0.000 1.148 185 T CB -0.240 68.613 68.868 -0.026 0.000 0.863 185 T HN 0.529 nan 8.240 nan 0.000 0.436 186 Q N 0.316 120.117 119.800 0.002 0.000 2.096 186 Q HA 0.036 4.376 4.340 -0.000 0.000 0.197 186 Q C 2.795 178.804 176.000 0.015 0.000 0.964 186 Q CA 1.086 56.892 55.803 0.005 0.000 0.838 186 Q CB -0.123 28.618 28.738 0.005 0.000 0.906 186 Q HN 0.347 nan 8.270 nan 0.000 0.444 187 S N 0.819 116.535 115.700 0.025 0.000 2.356 187 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 187 S C 2.049 176.680 174.600 0.051 0.000 1.032 187 S CA 1.102 59.325 58.200 0.039 0.000 1.005 187 S CB -0.232 62.997 63.200 0.049 0.000 0.867 187 S HN 0.490 nan 8.310 nan 0.000 0.449 188 A N 1.417 124.269 122.820 0.054 0.000 1.930 188 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 188 A C 2.336 179.945 177.584 0.043 0.000 1.175 188 A CA 1.599 53.668 52.037 0.054 0.000 0.627 188 A CB -1.064 17.960 19.000 0.041 0.000 0.815 188 A HN 0.501 nan 8.150 nan 0.000 0.443 189 A N -0.288 122.545 122.820 0.021 0.000 1.883 189 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 189 A C 2.163 179.756 177.584 0.015 0.000 1.186 189 A CA 1.856 53.898 52.037 0.009 0.000 0.624 189 A CB -0.695 18.298 19.000 -0.011 0.000 0.822 189 A HN 0.670 nan 8.150 nan 0.000 0.444 190 L N -0.275 120.959 121.223 0.018 0.000 2.017 190 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 190 L C 2.373 179.265 176.870 0.037 0.000 1.073 190 L CA 2.714 57.564 54.840 0.017 0.000 0.745 190 L CB -0.458 41.612 42.059 0.017 0.000 0.894 190 L HN 0.607 nan 8.230 nan 0.000 0.432 191 E N -0.962 119.276 120.200 0.065 0.000 2.158 191 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 191 E C 1.999 178.706 176.600 0.179 0.000 0.982 191 E CA 0.784 57.246 56.400 0.103 0.000 0.823 191 E CB -0.021 29.742 29.700 0.106 0.000 0.766 191 E HN 0.571 nan 8.360 nan 0.000 0.468 192 L N -0.053 121.274 121.223 0.174 0.000 2.567 192 L HA 0.217 4.557 4.340 -0.000 0.000 0.225 192 L C 2.356 179.360 176.870 0.224 0.000 1.119 192 L CA 0.294 55.305 54.840 0.286 0.000 0.871 192 L CB -0.063 42.104 42.059 0.180 0.000 1.036 192 L HN 0.143 nan 8.230 nan 0.000 0.459 193 A N 1.544 124.420 122.820 0.093 0.000 1.917 193 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 193 A C -0.126 177.450 177.584 -0.014 0.000 1.182 193 A CA 1.593 53.645 52.037 0.025 0.000 0.633 193 A CB -1.650 17.337 19.000 -0.023 0.000 0.819 193 A HN 0.290 nan 8.150 nan 0.000 0.448 194 P HA -0.087 nan 4.420 nan 0.000 0.228 194 P C 0.259 177.371 177.300 -0.313 0.000 1.151 194 P CA 0.851 63.812 63.100 -0.232 0.000 0.770 194 P CB -0.187 31.299 31.700 -0.356 0.000 0.786 195 Y N -1.515 118.793 120.300 0.013 0.000 2.466 195 Y HA 0.332 4.882 4.550 -0.001 0.000 0.272 195 Y C 1.935 177.850 175.900 0.026 0.000 1.169 195 Y CA 0.372 58.484 58.100 0.019 0.000 1.285 195 Y CB -0.493 37.983 38.460 0.027 0.000 1.078 195 Y HN -0.016 nan 8.280 nan 0.000 0.523 196 G N 1.084 109.956 108.800 0.119 0.000 2.155 196 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 196 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 196 G C 0.030 174.999 174.900 0.115 0.000 0.983 196 G CA 0.130 45.283 45.100 0.089 0.000 0.676 196 G HN 0.358 nan 8.290 nan 0.000 0.528 197 I N 1.310 121.978 120.570 0.163 0.000 2.301 197 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 197 I C 1.069 177.241 176.117 0.091 0.000 1.046 197 I CA -0.575 60.827 61.300 0.170 0.000 1.282 197 I CB 0.689 38.839 38.000 0.250 0.000 1.409 197 I HN 0.037 nan 8.210 nan 0.000 0.484 198 R N 4.842 125.370 120.500 0.047 0.000 2.459 198 R HA 0.670 5.010 4.340 -0.000 0.000 0.281 198 R C -1.013 175.270 176.300 -0.029 0.000 1.050 198 R CA -0.647 55.450 56.100 -0.005 0.000 1.055 198 R CB 1.636 31.918 30.300 -0.029 0.000 1.045 198 R HN 0.350 nan 8.270 nan 0.000 0.495 199 V N 3.270 123.161 119.914 -0.039 0.000 2.524 199 V HA 0.353 4.473 4.120 -0.000 0.000 0.297 199 V C -0.643 175.421 176.094 -0.049 0.000 1.035 199 V CA -0.923 61.344 62.300 -0.055 0.000 0.867 199 V CB 1.494 33.293 31.823 -0.039 0.000 1.004 199 V HN 0.800 nan 8.190 nan 0.000 0.426 200 N N 2.166 120.831 118.700 -0.059 0.000 2.571 200 N HA 0.771 5.511 4.740 -0.000 0.000 0.273 200 N C -0.303 175.180 175.510 -0.045 0.000 1.340 200 N CA -0.388 52.636 53.050 -0.043 0.000 0.789 200 N CB 2.978 41.442 38.487 -0.039 0.000 1.514 200 N HN 0.792 nan 8.380 nan 0.000 0.499 201 G N -0.579 108.203 108.800 -0.030 0.000 2.533 201 G HA2 0.618 4.578 3.960 -0.000 0.000 0.304 201 G HA3 0.618 4.578 3.960 -0.000 0.000 0.304 201 G C -1.328 173.560 174.900 -0.020 0.000 1.263 201 G CA -0.354 44.725 45.100 -0.034 0.000 0.964 201 G HN 0.256 nan 8.290 nan 0.000 0.479 202 V N 0.258 120.156 119.914 -0.027 0.000 2.487 202 V HA 0.710 4.830 4.120 -0.000 0.000 0.298 202 V C 0.040 176.112 176.094 -0.037 0.000 1.028 202 V CA -0.726 61.562 62.300 -0.020 0.000 0.860 202 V CB 1.599 33.413 31.823 -0.015 0.000 0.991 202 V HN 1.164 nan 8.190 nan 0.000 0.427 203 A N 7.084 129.882 122.820 -0.038 0.000 2.399 203 A HA 0.834 5.154 4.320 -0.000 0.000 0.327 203 A C -2.775 174.776 177.584 -0.055 0.000 1.367 203 A CA -1.644 50.362 52.037 -0.053 0.000 0.842 203 A CB 0.654 19.621 19.000 -0.054 0.000 1.142 203 A HN 0.596 nan 8.150 nan 0.000 0.495 204 P HA 0.279 nan 4.420 nan 0.000 0.272 204 P C 0.984 178.226 177.300 -0.096 0.000 1.240 204 P CA 0.261 63.313 63.100 -0.080 0.000 0.791 204 P CB 1.174 32.815 31.700 -0.099 0.000 0.978 205 G N 0.314 109.056 108.800 -0.096 0.000 2.548 205 G HA2 0.290 4.249 3.960 -0.000 0.000 0.221 205 G HA3 0.290 4.249 3.960 -0.000 0.000 0.221 205 G C -0.326 174.458 174.900 -0.194 0.000 1.796 205 G CA 0.084 45.118 45.100 -0.109 0.000 0.889 205 G HN 0.528 nan 8.290 nan 0.000 0.599 206 V N -0.844 118.970 119.914 -0.166 0.000 2.357 206 V HA 0.742 4.862 4.120 -0.000 0.000 0.284 206 V C 0.062 176.074 176.094 -0.136 0.000 1.018 206 V CA -0.185 61.984 62.300 -0.219 0.000 0.841 206 V CB 0.830 32.522 31.823 -0.217 0.000 0.991 206 V HN 0.449 nan 8.190 nan 0.000 0.437 207 S N 4.740 120.349 115.700 -0.153 0.000 4.093 207 S HA 0.597 5.067 4.470 -0.000 0.000 0.213 207 S C 0.244 174.783 174.600 -0.101 0.000 1.039 207 S CA -0.804 57.334 58.200 -0.103 0.000 1.687 207 S CB 0.433 63.576 63.200 -0.094 0.000 0.882 207 S HN 0.788 nan 8.310 nan 0.000 0.701 208 L N 2.872 124.044 121.223 -0.086 0.000 2.562 208 L HA 0.165 4.505 4.340 -0.000 0.000 0.271 208 L C -0.381 176.433 176.870 -0.094 0.000 1.167 208 L CA -0.092 54.707 54.840 -0.069 0.000 0.917 208 L CB -0.378 41.651 42.059 -0.050 0.000 1.187 208 L HN 0.475 nan 8.230 nan 0.000 0.482 209 L N 5.674 126.854 121.223 -0.072 0.000 2.439 209 L HA 0.223 4.562 4.340 -0.000 0.000 0.269 209 L C -1.817 175.028 176.870 -0.041 0.000 1.179 209 L CA -1.787 53.005 54.840 -0.081 0.000 0.828 209 L CB 0.093 42.132 42.059 -0.033 0.000 1.106 209 L HN 0.384 nan 8.230 nan 0.000 0.467 210 P HA -0.051 nan 4.420 nan 0.000 0.265 210 P C 0.849 178.182 177.300 0.054 0.000 1.193 210 P CA -0.259 62.868 63.100 0.045 0.000 0.765 210 P CB 0.587 32.378 31.700 0.150 0.000 0.823 211 V N 1.663 121.606 119.914 0.049 0.000 2.469 211 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 211 V C 1.987 178.110 176.094 0.049 0.000 1.064 211 V CA 2.017 64.341 62.300 0.041 0.000 1.066 211 V CB -2.085 29.757 31.823 0.032 0.000 0.667 211 V HN 0.530 nan 8.190 nan 0.000 0.461 212 A N -0.022 122.836 122.820 0.064 0.000 1.969 212 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 212 A C 1.576 179.204 177.584 0.072 0.000 1.169 212 A CA 1.250 53.325 52.037 0.063 0.000 0.635 212 A CB -0.409 18.634 19.000 0.071 0.000 0.810 212 A HN 0.628 nan 8.150 nan 0.000 0.445 213 M N 1.115 120.769 119.600 0.089 0.000 2.252 213 M HA 0.281 4.761 4.480 -0.000 0.000 0.348 213 M C 0.713 177.064 176.300 0.085 0.000 1.334 213 M CA 0.117 55.480 55.300 0.104 0.000 1.071 213 M CB 0.296 32.970 32.600 0.122 0.000 1.763 213 M HN 0.316 nan 8.290 nan 0.000 0.452 214 G N 3.072 111.924 108.800 0.086 0.000 2.491 214 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.238 214 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.238 214 G C 0.385 175.328 174.900 0.072 0.000 1.277 214 G CA -0.418 44.723 45.100 0.068 0.000 0.851 214 G HN 0.946 nan 8.290 nan 0.000 0.573 215 E N 0.158 120.390 120.200 0.054 0.000 2.085 215 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 215 E C 2.171 178.803 176.600 0.053 0.000 0.994 215 E CA 1.341 57.771 56.400 0.050 0.000 0.801 215 E CB -0.042 29.680 29.700 0.035 0.000 0.743 215 E HN 0.669 nan 8.360 nan 0.000 0.453 216 E N 0.258 120.485 120.200 0.045 0.000 2.110 216 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 216 E C 1.905 178.533 176.600 0.045 0.000 0.988 216 E CA 1.001 57.422 56.400 0.036 0.000 0.804 216 E CB -0.020 29.695 29.700 0.024 0.000 0.745 216 E HN 0.396 nan 8.360 nan 0.000 0.458 217 E N 0.385 120.629 120.200 0.073 0.000 2.152 217 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 217 E C 1.969 178.694 176.600 0.209 0.000 0.983 217 E CA 0.580 57.046 56.400 0.111 0.000 0.818 217 E CB 0.176 29.968 29.700 0.154 0.000 0.758 217 E HN 0.134 nan 8.360 nan 0.000 0.467 218 K N 0.517 121.026 120.400 0.181 0.000 2.032 218 K HA -0.166 4.153 4.320 -0.000 0.000 0.209 218 K C 1.719 178.416 176.600 0.161 0.000 1.048 218 K CA 1.647 58.044 56.287 0.184 0.000 0.927 218 K CB -0.019 32.545 32.500 0.106 0.000 0.712 218 K HN 0.102 nan 8.250 nan 0.000 0.441 219 D N 0.493 120.950 120.400 0.097 0.000 2.183 219 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 219 D C 1.666 177.991 176.300 0.041 0.000 0.969 219 D CA 0.939 54.977 54.000 0.063 0.000 0.842 219 D CB 0.044 40.865 40.800 0.035 0.000 0.957 219 D HN 0.146 nan 8.370 nan 0.000 0.484 220 K N -0.320 120.085 120.400 0.009 0.000 2.063 220 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 220 K C 2.145 178.676 176.600 -0.116 0.000 1.048 220 K CA 1.046 57.275 56.287 -0.096 0.000 0.928 220 K CB -0.144 32.239 32.500 -0.194 0.000 0.713 220 K HN 0.232 nan 8.250 nan 0.000 0.442 221 W N 1.000 122.297 121.300 -0.005 0.000 2.379 221 W HA -0.086 4.573 4.660 -0.001 0.000 0.307 221 W C 2.399 178.907 176.519 -0.017 0.000 1.200 221 W CA 0.730 58.068 57.345 -0.013 0.000 1.297 221 W CB -0.117 29.334 29.460 -0.015 0.000 1.140 221 W HN 0.017 nan 8.180 nan 0.000 0.507 222 R N 0.206 120.836 120.500 0.216 0.000 2.096 222 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 222 R C 2.072 178.414 176.300 0.070 0.000 1.139 222 R CA 1.794 57.963 56.100 0.115 0.000 0.952 222 R CB -0.596 29.751 30.300 0.077 0.000 0.854 222 R HN 0.162 nan 8.270 nan 0.000 0.436 223 R N 0.639 121.164 120.500 0.042 0.000 2.241 223 R HA -0.088 4.252 4.340 -0.000 0.000 0.224 223 R C 1.772 178.070 176.300 -0.003 0.000 1.101 223 R CA 1.034 57.139 56.100 0.008 0.000 0.995 223 R CB 0.007 30.299 30.300 -0.014 0.000 0.870 223 R HN 0.250 nan 8.270 nan 0.000 0.463 224 K N 0.143 120.549 120.400 0.011 0.000 2.305 224 K HA 0.052 4.372 4.320 -0.000 0.000 0.199 224 K C 0.325 176.941 176.600 0.027 0.000 1.047 224 K CA 0.317 56.605 56.287 0.002 0.000 0.976 224 K CB 0.440 32.943 32.500 0.006 0.000 0.765 224 K HN -0.081 nan 8.250 nan 0.000 0.474 225 V N 3.653 123.597 119.914 0.050 0.000 2.421 225 V HA 0.012 4.132 4.120 -0.000 0.000 0.271 225 V C -1.693 174.409 176.094 0.014 0.000 1.031 225 V CA -0.978 61.346 62.300 0.040 0.000 1.032 225 V CB 0.765 32.614 31.823 0.044 0.000 1.009 225 V HN 0.045 nan 8.190 nan 0.000 0.477 226 P HA -0.115 nan 4.420 nan 0.000 0.215 226 P C 0.665 177.964 177.300 -0.003 0.000 1.153 226 P CA 0.643 63.740 63.100 -0.005 0.000 0.853 226 P CB 0.177 31.872 31.700 -0.009 0.000 0.788 227 L N -0.291 120.931 121.223 -0.001 0.000 2.395 227 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 227 L C 1.133 178.003 176.870 -0.000 0.000 1.223 227 L CA 0.562 55.400 54.840 -0.002 0.000 1.093 227 L CB -1.248 40.808 42.059 -0.005 0.000 1.349 227 L HN 0.300 nan 8.230 nan 0.000 0.427 228 G N 2.426 111.226 108.800 0.000 0.000 2.194 228 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 228 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 228 G C 0.441 175.344 174.900 0.006 0.000 0.987 228 G CA -0.155 44.946 45.100 0.002 0.000 0.635 228 G HN 0.551 nan 8.290 nan 0.000 0.520 229 R N -0.751 119.755 120.500 0.009 0.000 3.225 229 R HA -0.221 4.119 4.340 -0.000 0.000 0.245 229 R C 0.599 176.912 176.300 0.022 0.000 0.928 229 R CA 2.042 58.152 56.100 0.016 0.000 0.632 229 R CB -2.730 27.576 30.300 0.010 0.000 1.038 229 R HN 1.377 nan 8.270 nan 0.000 0.461 230 R N -0.966 119.548 120.500 0.022 0.000 2.764 230 R HA 0.453 4.793 4.340 -0.000 0.000 0.270 230 R C -0.286 176.025 176.300 0.019 0.000 1.014 230 R CA -1.199 54.914 56.100 0.021 0.000 0.904 230 R CB 1.578 31.884 30.300 0.011 0.000 1.236 230 R HN 0.095 nan 8.270 nan 0.000 0.466 231 E N 1.663 121.871 120.200 0.013 0.000 2.349 231 E HA 0.368 4.718 4.350 -0.000 0.000 0.262 231 E C -0.549 176.042 176.600 -0.015 0.000 1.088 231 E CA -0.530 55.867 56.400 -0.005 0.000 0.899 231 E CB 1.134 30.824 29.700 -0.018 0.000 1.044 231 E HN 0.656 nan 8.360 nan 0.000 0.420 232 A N 2.012 124.815 122.820 -0.028 0.000 2.440 232 A HA 0.264 4.583 4.320 -0.000 0.000 0.251 232 A C 0.549 178.116 177.584 -0.029 0.000 1.089 232 A CA 0.023 52.043 52.037 -0.028 0.000 0.779 232 A CB -0.091 18.887 19.000 -0.036 0.000 1.022 232 A HN 0.724 nan 8.150 nan 0.000 0.492 233 S N 1.749 117.436 115.700 -0.021 0.000 2.584 233 S HA 0.402 4.872 4.470 -0.000 0.000 0.270 233 S C 1.314 175.900 174.600 -0.023 0.000 1.346 233 S CA -0.129 58.059 58.200 -0.019 0.000 1.018 233 S CB 1.019 64.212 63.200 -0.012 0.000 0.899 233 S HN 1.614 nan 8.310 nan 0.000 0.542 234 A N 1.031 123.838 122.820 -0.022 0.000 1.972 234 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 234 A C 1.988 179.563 177.584 -0.015 0.000 1.169 234 A CA 1.727 53.751 52.037 -0.022 0.000 0.635 234 A CB -1.033 17.956 19.000 -0.019 0.000 0.810 234 A HN 0.903 nan 8.150 nan 0.000 0.446 235 E N -0.156 120.039 120.200 -0.010 0.000 2.106 235 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 235 E C 2.188 178.786 176.600 -0.004 0.000 0.984 235 E CA 1.313 57.711 56.400 -0.004 0.000 0.806 235 E CB -0.240 29.460 29.700 -0.000 0.000 0.750 235 E HN 0.755 nan 8.360 nan 0.000 0.458 236 Q N -0.079 119.715 119.800 -0.009 0.000 2.084 236 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 236 Q C 1.923 177.916 176.000 -0.011 0.000 0.978 236 Q CA 0.953 56.750 55.803 -0.011 0.000 0.844 236 Q CB -0.056 28.672 28.738 -0.016 0.000 0.898 236 Q HN 0.277 nan 8.270 nan 0.000 0.426 237 I N 0.689 121.249 120.570 -0.017 0.000 2.179 237 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 237 I C 2.348 178.460 176.117 -0.008 0.000 1.088 237 I CA 1.397 62.686 61.300 -0.018 0.000 1.357 237 I CB -1.621 36.361 38.000 -0.030 0.000 1.051 237 I HN 0.135 nan 8.210 nan 0.000 0.409 238 A N 0.546 123.363 122.820 -0.006 0.000 1.933 238 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 238 A C 2.011 179.603 177.584 0.014 0.000 1.175 238 A CA 1.871 53.907 52.037 -0.002 0.000 0.628 238 A CB -0.657 18.343 19.000 -0.001 0.000 0.814 238 A HN 0.341 nan 8.150 nan 0.000 0.444 239 D N 0.059 120.471 120.400 0.019 0.000 2.158 239 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 239 D C 2.163 178.505 176.300 0.069 0.000 0.995 239 D CA 1.630 55.652 54.000 0.036 0.000 0.846 239 D CB -0.297 40.514 40.800 0.018 0.000 0.941 239 D HN 0.451 nan 8.370 nan 0.000 0.456 240 A N 0.176 123.030 122.820 0.056 0.000 1.929 240 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 240 A C 2.525 180.178 177.584 0.114 0.000 1.176 240 A CA 0.870 52.967 52.037 0.099 0.000 0.628 240 A CB -0.518 18.514 19.000 0.053 0.000 0.816 240 A HN 0.135 nan 8.150 nan 0.000 0.444 241 V N 0.830 120.772 119.914 0.046 0.000 2.255 241 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 241 V C 2.432 178.529 176.094 0.006 0.000 1.051 241 V CA 1.831 64.134 62.300 0.005 0.000 1.018 241 V CB -0.741 31.062 31.823 -0.032 0.000 0.641 241 V HN 0.505 nan 8.190 nan 0.000 0.445 242 I N -0.226 120.362 120.570 0.030 0.000 2.194 242 I HA -0.275 3.895 4.170 -0.000 0.000 0.246 242 I C 2.380 178.549 176.117 0.087 0.000 1.093 242 I CA 1.996 63.324 61.300 0.046 0.000 1.355 242 I CB -1.249 36.792 38.000 0.067 0.000 1.046 242 I HN 0.411 nan 8.210 nan 0.000 0.413 243 F N 1.714 121.665 119.950 0.003 0.000 2.102 243 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 243 F C 2.363 178.171 175.800 0.013 0.000 1.105 243 F CA 1.613 59.619 58.000 0.011 0.000 1.239 243 F CB -0.571 38.432 39.000 0.006 0.000 0.991 243 F HN -0.079 nan 8.300 nan 0.000 0.474 244 L N 0.214 121.299 121.223 -0.231 0.000 2.141 244 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 244 L C 2.456 179.182 176.870 -0.239 0.000 1.094 244 L CA 1.255 55.903 54.840 -0.320 0.000 0.763 244 L CB -0.747 41.252 42.059 -0.100 0.000 0.908 244 L HN 0.297 nan 8.230 nan 0.000 0.437 245 V N -3.562 116.268 119.914 -0.140 0.000 3.306 245 V HA 0.037 4.157 4.120 -0.000 0.000 0.264 245 V C 1.427 177.505 176.094 -0.025 0.000 1.149 245 V CA 0.353 62.611 62.300 -0.071 0.000 1.143 245 V CB -0.704 31.075 31.823 -0.073 0.000 0.767 245 V HN 0.404 nan 8.190 nan 0.000 0.476 246 S N 0.678 116.326 115.700 -0.086 0.000 2.624 246 S HA 0.527 4.997 4.470 -0.000 0.000 0.263 246 S C 1.422 175.976 174.600 -0.077 0.000 1.287 246 S CA 0.169 58.342 58.200 -0.044 0.000 0.990 246 S CB 0.978 64.163 63.200 -0.026 0.000 0.950 246 S HN 0.611 nan 8.310 nan 0.000 0.561 247 G N 0.202 108.985 108.800 -0.028 0.000 2.598 247 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.215 247 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.215 247 G C 1.142 176.028 174.900 -0.024 0.000 1.131 247 G CA 0.400 45.488 45.100 -0.020 0.000 0.785 247 G HN 0.696 nan 8.290 nan 0.000 0.539 248 S N 0.226 115.907 115.700 -0.032 0.000 2.555 248 S HA 0.227 4.697 4.470 -0.000 0.000 0.230 248 S C 1.829 176.368 174.600 -0.101 0.000 0.978 248 S CA 0.628 58.842 58.200 0.023 0.000 0.934 248 S CB 0.181 63.501 63.200 0.199 0.000 0.766 248 S HN 0.523 nan 8.310 nan 0.000 0.533 249 A N 0.275 122.907 122.820 -0.312 0.000 2.594 249 A HA 0.384 4.704 4.320 -0.000 0.000 0.287 249 A C 1.309 178.815 177.584 -0.129 0.000 1.227 249 A CA -0.366 51.447 52.037 -0.374 0.000 0.952 249 A CB -0.049 18.491 19.000 -0.768 0.000 1.161 249 A HN 0.299 nan 8.150 nan 0.000 0.524 250 Q N -1.304 118.473 119.800 -0.037 0.000 2.291 250 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 250 Q C 1.043 177.100 176.000 0.096 0.000 0.976 250 Q CA 1.718 57.535 55.803 0.023 0.000 0.875 250 Q CB -0.275 28.487 28.738 0.040 0.000 0.927 250 Q HN 0.774 nan 8.270 nan 0.000 0.450 251 Y N -0.603 119.684 120.300 -0.022 0.000 2.457 251 Y HA 0.295 4.845 4.550 -0.000 0.000 0.263 251 Y C -0.409 175.489 175.900 -0.004 0.000 1.164 251 Y CA -0.357 57.740 58.100 -0.005 0.000 1.274 251 Y CB 0.688 39.153 38.460 0.008 0.000 1.097 251 Y HN -0.074 nan 8.280 nan 0.000 0.523 252 I N 1.006 121.597 120.570 0.035 0.000 2.312 252 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 252 I C 0.072 176.154 176.117 -0.057 0.000 1.031 252 I CA -0.003 61.297 61.300 -0.001 0.000 1.293 252 I CB 1.052 39.059 38.000 0.011 0.000 1.403 252 I HN -0.075 nan 8.210 nan 0.000 0.484 253 T N 3.658 118.170 114.554 -0.070 0.000 2.982 253 T HA 0.527 4.877 4.350 -0.000 0.000 0.321 253 T C 0.329 175.001 174.700 -0.046 0.000 1.229 253 T CA 0.287 62.349 62.100 -0.063 0.000 1.044 253 T CB 1.440 70.260 68.868 -0.080 0.000 1.184 253 T HN 0.942 nan 8.240 nan 0.000 0.477 254 G N 2.440 111.221 108.800 -0.031 0.000 2.143 254 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 254 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 254 G C 0.097 174.991 174.900 -0.010 0.000 0.991 254 G CA 0.405 45.494 45.100 -0.019 0.000 0.689 254 G HN 0.932 nan 8.290 nan 0.000 0.522 255 S N -0.455 115.243 115.700 -0.004 0.000 2.525 255 S HA 0.745 5.215 4.470 -0.000 0.000 0.290 255 S C 0.161 174.766 174.600 0.008 0.000 1.152 255 S CA -0.452 57.755 58.200 0.012 0.000 1.072 255 S CB 1.507 64.729 63.200 0.037 0.000 1.027 255 S HN 0.372 nan 8.310 nan 0.000 0.500 256 I N 3.382 123.956 120.570 0.006 0.000 2.382 256 I HA 0.386 4.556 4.170 -0.000 0.000 0.285 256 I C -0.802 175.319 176.117 0.007 0.000 1.007 256 I CA -0.326 60.972 61.300 -0.003 0.000 1.142 256 I CB 1.114 39.100 38.000 -0.024 0.000 1.289 256 I HN 0.455 nan 8.210 nan 0.000 0.453 257 I N 6.789 127.370 120.570 0.018 0.000 2.297 257 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 257 I C 0.353 176.471 176.117 0.001 0.000 1.033 257 I CA -0.632 60.682 61.300 0.023 0.000 1.253 257 I CB 0.534 38.567 38.000 0.056 0.000 1.396 257 I HN 0.441 nan 8.210 nan 0.000 0.476 258 K N 5.052 125.447 120.400 -0.007 0.000 2.401 258 K HA 0.278 4.598 4.320 -0.000 0.000 0.278 258 K C -0.583 176.006 176.600 -0.018 0.000 1.018 258 K CA -0.056 56.220 56.287 -0.017 0.000 0.981 258 K CB 1.122 33.613 32.500 -0.015 0.000 0.933 258 K HN 0.363 nan 8.250 nan 0.000 0.477 259 V N 4.289 124.188 119.914 -0.025 0.000 2.383 259 V HA 0.046 4.166 4.120 -0.000 0.000 0.261 259 V C -0.255 175.821 176.094 -0.031 0.000 0.987 259 V CA -0.458 61.826 62.300 -0.026 0.000 0.853 259 V CB 0.583 32.392 31.823 -0.025 0.000 1.095 259 V HN 0.935 nan 8.190 nan 0.000 0.461 260 D N 1.523 121.908 120.400 -0.025 0.000 2.516 260 D HA 0.139 4.779 4.640 -0.000 0.000 0.241 260 D C 1.321 177.615 176.300 -0.011 0.000 1.246 260 D CA 0.528 54.514 54.000 -0.023 0.000 0.808 260 D CB 0.818 41.605 40.800 -0.021 0.000 1.147 260 D HN 0.676 nan 8.370 nan 0.000 0.527 261 G N 0.659 109.453 108.800 -0.011 0.000 2.203 261 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.263 261 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.263 261 G C 1.263 176.162 174.900 -0.001 0.000 1.012 261 G CA 0.893 45.989 45.100 -0.006 0.000 0.749 261 G HN 1.457 nan 8.290 nan 0.000 0.512 262 G N -1.840 106.960 108.800 -0.000 0.000 2.175 262 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.244 262 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.244 262 G C 1.207 176.113 174.900 0.011 0.000 0.982 262 G CA 1.047 46.148 45.100 0.003 0.000 0.641 262 G HN 1.581 nan 8.290 nan 0.000 0.527 263 L N 2.459 123.694 121.223 0.019 0.000 2.013 263 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 263 L C 2.936 179.834 176.870 0.046 0.000 1.073 263 L CA 3.526 58.392 54.840 0.043 0.000 0.753 263 L CB -0.815 41.282 42.059 0.063 0.000 0.890 263 L HN 0.882 nan 8.230 nan 0.000 0.432 264 S N -1.466 114.255 115.700 0.035 0.000 2.500 264 S HA -0.132 4.338 4.470 -0.000 0.000 0.239 264 S C 1.835 176.457 174.600 0.037 0.000 0.989 264 S CA 1.209 59.432 58.200 0.039 0.000 0.951 264 S CB -0.847 62.367 63.200 0.023 0.000 0.759 264 S HN 0.554 nan 8.310 nan 0.000 0.523 265 L N 1.165 122.404 121.223 0.027 0.000 2.509 265 L HA 0.237 4.577 4.340 -0.000 0.000 0.222 265 L C 0.074 176.957 176.870 0.023 0.000 1.123 265 L CA -0.078 54.778 54.840 0.027 0.000 0.856 265 L CB -0.090 41.979 42.059 0.018 0.000 0.985 265 L HN 0.195 nan 8.230 nan 0.000 0.456 266 V N 0.629 120.544 119.914 0.002 0.000 2.432 266 V HA 0.061 4.181 4.120 -0.000 0.000 0.271 266 V C 0.140 176.211 176.094 -0.040 0.000 1.046 266 V CA -0.814 61.444 62.300 -0.069 0.000 0.945 266 V CB 0.402 32.172 31.823 -0.088 0.000 0.992 266 V HN 0.360 nan 8.190 nan 0.000 0.471 267 H N 3.582 122.663 119.070 0.017 0.000 2.679 267 H HA 0.675 5.231 4.556 0.000 0.000 0.369 267 H C 0.503 175.836 175.328 0.008 0.000 1.178 267 H CA 0.056 56.113 56.048 0.015 0.000 1.419 267 H CB 0.354 30.123 29.762 0.012 0.000 1.458 267 H HN 0.788 nan 8.280 nan 0.000 0.605 268 A N 0.000 122.952 122.820 0.220 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 268 A CA 0.000 52.117 52.037 0.134 0.000 0.836 268 A CB 0.000 19.061 19.000 0.102 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486