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 2r88_1_A DATA FIRST_RESID 3 DATA SEQUENCE FQLNEFSSSG LGRAYSGEGA IADDAGNVSR NPALITMFDR PTFSAGAVYI DATA SEQUENCE DPDVNISGTS PSGRSLKADN IAPTAWVPNM HFVAPINDQF GWGASITAND DATA SEQUENCE LATEFNDTYA GGSVGGTTDL ETMNLNLSGA YRLNNAWSFG LGFNAVYARA DATA SEQUENCE KIERFAGDLG QLVAGQIMQS PAGQTQQGQA LAATANGIDS NTKTAHLNGN DATA SEQUENCE QWGFGWNAGI LYELDKNNRY ALTYRSEVKI DFKGXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTLNLPE MWEVSGYNRV DPQWAIHYSL AYTSWXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXKD AYRIALGTTY YYDDNWTFRT GIAFDDSPVP DATA SEQUENCE AQNRSISIPD QDRFWLSAGT TYAFNKDASV DVGVSYMHGQ SVKINEGPYQ DATA SEQUENCE FESEGKAWLF GTNFNYAF 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.896 175.800 0.161 0.000 0.967 3 F CA 0.000 58.086 58.000 0.142 0.000 1.383 3 F CB 0.000 nan 39.000 nan 0.000 1.145 4 Q N 1.190 121.120 119.800 0.216 0.000 2.323 4 Q HA 0.884 5.231 4.340 0.013 0.000 0.257 4 Q C -0.528 175.511 176.000 0.066 0.000 1.022 4 Q CA 0.267 56.122 55.803 0.086 0.000 0.919 4 Q CB 0.311 nan 28.738 nan 0.000 1.220 4 Q HN 2.382 nan 8.270 nan 0.000 0.427 5 L N 1.780 123.046 121.223 0.072 0.000 2.343 5 L HA 0.686 5.034 4.340 0.013 0.000 0.278 5 L C -0.163 176.736 176.870 0.050 0.000 0.996 5 L CA -1.200 53.694 54.840 0.090 0.000 0.831 5 L CB 0.885 nan 42.059 nan 0.000 1.232 5 L HN 0.937 nan 8.230 nan 0.000 0.413 6 N N 1.936 120.619 118.700 -0.029 0.000 2.406 6 N HA 0.444 5.191 4.740 0.013 0.000 0.251 6 N C -0.496 174.927 175.510 -0.144 0.000 1.069 6 N CA -0.430 52.597 53.050 -0.038 0.000 0.947 6 N CB 1.269 39.748 38.487 -0.012 0.000 1.111 6 N HN 0.797 nan 8.380 nan 0.000 0.497 7 E N 1.590 121.757 120.200 -0.055 0.000 2.515 7 E HA 0.009 4.367 4.350 0.013 0.000 0.315 7 E C 0.250 176.856 176.600 0.010 0.000 1.523 7 E CA -0.245 56.127 56.400 -0.048 0.000 1.704 7 E CB -0.435 29.331 29.700 0.109 0.000 1.395 7 E HN 0.667 nan 8.360 nan 0.000 0.490 8 F N -0.640 119.307 119.950 -0.005 0.000 2.333 8 F HA -0.031 4.504 4.527 0.013 0.000 0.300 8 F C 0.780 176.732 175.800 0.254 0.000 1.083 8 F CA 0.150 58.230 58.000 0.132 0.000 1.395 8 F CB -0.067 38.996 39.000 0.106 0.000 1.056 8 F HN 0.053 nan 8.300 nan 0.000 0.529 9 S N -0.720 114.781 115.700 -0.332 0.000 2.550 9 S HA 0.376 4.853 4.470 0.013 0.000 0.270 9 S C 0.400 174.938 174.600 -0.103 0.000 1.145 9 S CA -0.230 57.904 58.200 -0.110 0.000 0.852 9 S CB 1.151 64.284 63.200 -0.111 0.000 1.119 9 S HN 0.407 nan 8.310 nan 0.000 0.465 10 S N 1.149 116.819 115.700 -0.050 0.000 2.603 10 S HA 0.067 4.545 4.470 0.013 0.000 0.220 10 S C 1.479 176.009 174.600 -0.116 0.000 0.967 10 S CA 0.998 59.147 58.200 -0.084 0.000 0.920 10 S CB -0.314 62.840 63.200 -0.077 0.000 0.773 10 S HN 0.671 nan 8.310 nan 0.000 0.529 11 S N 1.045 116.676 115.700 -0.115 0.000 2.356 11 S HA 0.195 4.672 4.470 0.013 0.000 0.219 11 S C 1.996 176.487 174.600 -0.182 0.000 1.036 11 S CA 1.039 59.175 58.200 -0.107 0.000 0.965 11 S CB -1.019 62.146 63.200 -0.060 0.000 0.864 11 S HN 0.716 nan 8.310 nan 0.000 0.471 12 G N 2.436 111.081 108.800 -0.257 0.000 2.418 12 G HA2 -0.125 3.843 3.960 0.013 0.000 0.217 12 G HA3 -0.125 3.843 3.960 0.013 0.000 0.217 12 G C 1.411 175.712 174.900 -0.998 0.000 1.158 12 G CA 0.707 45.564 45.100 -0.404 0.000 0.771 12 G HN 0.446 nan 8.290 nan 0.000 0.545 13 L N 1.491 122.095 121.223 -1.031 0.000 2.043 13 L HA -0.086 4.261 4.340 0.013 0.000 0.212 13 L C 2.647 179.304 176.870 -0.355 0.000 1.075 13 L CA 2.442 56.817 54.840 -0.775 0.000 0.752 13 L CB -1.256 40.652 42.059 -0.252 0.000 0.891 13 L HN 0.300 nan 8.230 nan 0.000 0.432 14 G N -0.174 108.495 108.800 -0.218 0.000 2.598 14 G HA2 -0.219 3.748 3.960 0.013 0.000 0.215 14 G HA3 -0.219 3.748 3.960 0.013 0.000 0.215 14 G C 1.476 176.359 174.900 -0.027 0.000 1.131 14 G CA 0.540 45.601 45.100 -0.065 0.000 0.785 14 G HN 0.653 nan 8.290 nan 0.000 0.539 15 R N -1.311 119.134 120.500 -0.092 0.000 2.472 15 R HA 0.609 4.956 4.340 0.013 0.000 0.279 15 R C 1.186 177.484 176.300 -0.002 0.000 0.953 15 R CA 0.639 56.765 56.100 0.043 0.000 1.088 15 R CB -0.053 30.333 30.300 0.144 0.000 1.197 15 R HN 0.462 nan 8.270 nan 0.000 0.536 16 A N 0.828 123.563 122.820 -0.142 0.000 2.887 16 A HA -0.267 4.061 4.320 0.013 0.000 0.257 16 A C -0.028 177.418 177.584 -0.231 0.000 1.372 16 A CA 0.961 52.921 52.037 -0.129 0.000 0.879 16 A CB -2.638 16.378 19.000 0.026 0.000 1.082 16 A HN 0.708 nan 8.150 nan 0.000 0.703 17 Y N -1.747 118.513 120.300 -0.067 0.000 3.091 17 Y HA -0.213 4.344 4.550 0.012 0.000 0.189 17 Y C 0.692 176.587 175.900 -0.009 0.000 1.520 17 Y CA 0.776 58.840 58.100 -0.060 0.000 1.121 17 Y CB -2.117 36.247 38.460 -0.161 0.000 1.411 17 Y HN 1.351 nan 8.280 nan 0.000 0.459 18 S N -0.450 115.363 115.700 0.189 0.000 2.433 18 S HA 0.633 5.111 4.470 0.013 0.000 0.310 18 S C 0.864 175.614 174.600 0.249 0.000 1.097 18 S CA -0.328 58.000 58.200 0.214 0.000 1.103 18 S CB 1.803 65.135 63.200 0.220 0.000 0.992 18 S HN 1.525 nan 8.310 nan 0.000 0.469 19 G N 2.561 111.459 108.800 0.163 0.000 2.273 19 G HA2 -0.225 3.743 3.960 0.013 0.000 0.280 19 G HA3 -0.225 3.743 3.960 0.013 0.000 0.280 19 G C 0.474 175.421 174.900 0.078 0.000 1.047 19 G CA 0.078 45.232 45.100 0.090 0.000 0.869 19 G HN 0.710 nan 8.290 nan 0.000 0.502 20 E N -0.366 119.908 120.200 0.123 0.000 2.515 20 E HA -0.006 4.351 4.350 0.013 0.000 0.201 20 E C 2.246 178.846 176.600 -0.001 0.000 1.071 20 E CA 0.893 57.374 56.400 0.135 0.000 0.880 20 E CB -0.239 29.660 29.700 0.332 0.000 0.828 20 E HN 0.682 nan 8.360 nan 0.000 0.540 21 G N -0.134 108.659 108.800 -0.012 0.000 3.042 21 G HA2 0.218 4.186 3.960 0.013 0.000 0.212 21 G HA3 0.218 4.186 3.960 0.013 0.000 0.212 21 G C 1.172 176.031 174.900 -0.068 0.000 1.166 21 G CA 0.523 45.597 45.100 -0.043 0.000 0.767 21 G HN 0.295 nan 8.290 nan 0.000 0.546 22 A N -0.382 122.382 122.820 -0.093 0.000 2.263 22 A HA 0.491 4.818 4.320 0.013 0.000 0.200 22 A C 0.543 177.955 177.584 -0.286 0.000 1.428 22 A CA -0.267 51.668 52.037 -0.170 0.000 1.050 22 A CB 0.223 19.114 19.000 -0.182 0.000 1.226 22 A HN 0.285 nan 8.150 nan 0.000 0.501 23 I N 0.611 121.038 120.570 -0.237 0.000 2.519 23 I HA 0.523 4.701 4.170 0.013 0.000 0.287 23 I C 0.078 176.016 176.117 -0.298 0.000 1.047 23 I CA -0.184 60.878 61.300 -0.397 0.000 1.381 23 I CB 1.612 39.489 38.000 -0.204 0.000 1.417 23 I HN 0.153 nan 8.210 nan 0.000 0.540 24 A N 5.319 127.913 122.820 -0.377 0.000 3.453 24 A HA 0.307 4.634 4.320 0.013 0.000 0.262 24 A C -0.278 177.136 177.584 -0.284 0.000 1.026 24 A CA -0.499 51.377 52.037 -0.269 0.000 0.938 24 A CB -0.188 18.577 19.000 -0.391 0.000 1.246 24 A HN 0.743 nan 8.150 nan 0.000 0.546 25 D N 0.917 121.230 120.400 -0.146 0.000 2.350 25 D HA 0.146 4.793 4.640 0.013 0.000 0.213 25 D C -0.078 176.218 176.300 -0.006 0.000 1.031 25 D CA 1.176 55.124 54.000 -0.087 0.000 0.861 25 D CB 0.627 41.423 40.800 -0.006 0.000 0.926 25 D HN 0.780 nan 8.370 nan 0.000 0.520 26 D N -2.461 117.985 120.400 0.078 0.000 2.653 26 D HA 0.344 4.992 4.640 0.013 0.000 0.258 26 D C 0.483 176.870 176.300 0.146 0.000 1.252 26 D CA -0.755 53.315 54.000 0.117 0.000 0.777 26 D CB 0.721 41.526 40.800 0.007 0.000 1.339 26 D HN -0.199 nan 8.370 nan 0.000 0.422 27 A N 0.397 123.193 122.820 -0.040 0.000 2.076 27 A HA 0.094 4.422 4.320 0.013 0.000 0.220 27 A C 2.039 179.426 177.584 -0.329 0.000 1.160 27 A CA 2.083 53.936 52.037 -0.307 0.000 0.653 27 A CB -1.467 17.346 19.000 -0.312 0.000 0.801 27 A HN 0.746 nan 8.150 nan 0.000 0.455 28 G N 0.258 108.842 108.800 -0.360 0.000 2.469 28 G HA2 -0.319 3.649 3.960 0.013 0.000 0.220 28 G HA3 -0.319 3.649 3.960 0.013 0.000 0.220 28 G C 1.260 175.929 174.900 -0.384 0.000 1.136 28 G CA 1.237 45.915 45.100 -0.702 0.000 0.759 28 G HN 0.677 nan 8.290 nan 0.000 0.562 29 N N 0.152 118.770 118.700 -0.136 0.000 2.520 29 N HA -0.031 4.717 4.740 0.013 0.000 0.185 29 N C 2.216 177.612 175.510 -0.189 0.000 1.068 29 N CA 0.997 53.954 53.050 -0.155 0.000 0.911 29 N CB 0.018 38.483 38.487 -0.037 0.000 0.961 29 N HN 0.362 nan 8.380 nan 0.000 0.446 30 V N -1.602 118.220 119.914 -0.153 0.000 2.759 30 V HA -0.127 4.001 4.120 0.013 0.000 0.256 30 V C 2.010 178.038 176.094 -0.110 0.000 1.080 30 V CA 1.661 63.896 62.300 -0.108 0.000 1.101 30 V CB -0.905 30.838 31.823 -0.133 0.000 0.698 30 V HN 0.325 nan 8.190 nan 0.000 0.477 31 S N 0.008 115.625 115.700 -0.137 0.000 2.481 31 S HA -0.014 4.464 4.470 0.013 0.000 0.231 31 S C 1.966 176.405 174.600 -0.269 0.000 0.996 31 S CA 0.508 58.640 58.200 -0.114 0.000 0.942 31 S CB -0.320 62.891 63.200 0.019 0.000 0.768 31 S HN 0.545 nan 8.310 nan 0.000 0.520 32 R N 1.505 121.773 120.500 -0.387 0.000 2.156 32 R HA 0.347 4.694 4.340 0.013 0.000 0.207 32 R C 0.065 176.250 176.300 -0.191 0.000 1.040 32 R CA 0.469 56.341 56.100 -0.380 0.000 1.013 32 R CB -0.885 29.108 30.300 -0.511 0.000 0.931 32 R HN 0.553 nan 8.270 nan 0.000 0.465 33 N N 0.378 119.000 118.700 -0.130 0.000 2.629 33 N HA 0.137 4.884 4.740 0.013 0.000 0.277 33 N C -2.334 173.166 175.510 -0.016 0.000 1.188 33 N CA -1.501 51.518 53.050 -0.052 0.000 0.835 33 N CB 1.691 40.151 38.487 -0.045 0.000 1.420 33 N HN -0.214 nan 8.380 nan 0.000 0.542 34 P HA -0.143 nan 4.420 nan 0.000 0.219 34 P C 1.004 178.348 177.300 0.073 0.000 1.146 34 P CA 0.955 64.091 63.100 0.060 0.000 0.808 34 P CB 0.267 32.036 31.700 0.114 0.000 0.779 35 A N 0.516 123.376 122.820 0.066 0.000 1.978 35 A HA -0.147 4.181 4.320 0.013 0.000 0.220 35 A C 2.313 179.906 177.584 0.015 0.000 1.170 35 A CA 1.174 53.238 52.037 0.045 0.000 0.636 35 A CB -1.649 17.351 19.000 -0.001 0.000 0.810 35 A HN 0.172 nan 8.150 nan 0.000 0.448 36 L N -0.415 120.814 121.223 0.009 0.000 2.551 36 L HA -0.155 4.192 4.340 0.013 0.000 0.230 36 L C 2.071 179.028 176.870 0.145 0.000 1.163 36 L CA 0.497 55.350 54.840 0.022 0.000 0.826 36 L CB -0.532 41.540 42.059 0.021 0.000 0.943 36 L HN 0.440 nan 8.230 nan 0.000 0.452 37 I N 0.008 120.648 120.570 0.117 0.000 2.361 37 I HA -0.269 3.909 4.170 0.013 0.000 0.251 37 I C 2.438 178.663 176.117 0.180 0.000 1.133 37 I CA 1.814 63.195 61.300 0.135 0.000 1.413 37 I CB -0.417 37.618 38.000 0.059 0.000 1.073 37 I HN 0.409 nan 8.210 nan 0.000 0.424 38 T N -1.686 112.919 114.554 0.085 0.000 3.155 38 T HA -0.031 4.327 4.350 0.013 0.000 0.264 38 T C 1.355 176.037 174.700 -0.031 0.000 1.160 38 T CA 0.510 62.628 62.100 0.030 0.000 1.075 38 T CB -0.061 68.794 68.868 -0.023 0.000 0.921 38 T HN 0.133 nan 8.240 nan 0.000 0.533 39 M N 0.396 119.961 119.600 -0.058 0.000 2.431 39 M HA 0.398 4.886 4.480 0.013 0.000 0.237 39 M C -0.763 175.202 176.300 -0.557 0.000 1.130 39 M CA -0.233 54.870 55.300 -0.329 0.000 1.002 39 M CB -0.515 31.796 32.600 -0.481 0.000 1.524 39 M HN 0.238 nan 8.290 nan 0.000 0.482 40 F N -0.216 119.664 119.950 -0.116 0.000 2.444 40 F HA 0.266 4.801 4.527 0.012 0.000 0.342 40 F C 0.938 176.684 175.800 -0.089 0.000 1.121 40 F CA -0.827 57.104 58.000 -0.116 0.000 0.997 40 F CB 0.964 39.875 39.000 -0.148 0.000 1.130 40 F HN -0.027 nan 8.300 nan 0.000 0.454 41 D N 1.208 121.633 120.400 0.042 0.000 2.355 41 D HA 0.030 4.678 4.640 0.013 0.000 0.218 41 D C 0.378 176.704 176.300 0.045 0.000 1.004 41 D CA 0.704 54.717 54.000 0.021 0.000 0.880 41 D CB 0.340 41.129 40.800 -0.019 0.000 0.911 41 D HN 0.403 nan 8.370 nan 0.000 0.528 42 R N -1.475 119.068 120.500 0.071 0.000 2.728 42 R HA 0.323 4.671 4.340 0.013 0.000 0.274 42 R C -3.376 172.934 176.300 0.016 0.000 1.032 42 R CA -1.713 54.418 56.100 0.052 0.000 0.866 42 R CB -0.296 30.048 30.300 0.073 0.000 1.263 42 R HN -0.341 nan 8.270 nan 0.000 0.475 43 P HA 0.082 nan 4.420 nan 0.000 0.260 43 P C -0.905 176.472 177.300 0.127 0.000 1.185 43 P CA 0.625 63.620 63.100 -0.174 0.000 0.763 43 P CB 0.520 32.016 31.700 -0.340 0.000 0.776 44 T N 3.907 118.389 114.554 -0.120 0.000 2.841 44 T HA 0.611 4.969 4.350 0.013 0.000 0.283 44 T C -1.027 173.805 174.700 0.220 0.000 1.000 44 T CA -0.295 61.842 62.100 0.063 0.000 0.977 44 T CB 0.857 69.642 68.868 -0.138 0.000 0.979 44 T HN 0.129 nan 8.240 nan 0.000 0.446 45 F N 1.489 121.565 119.950 0.210 0.000 2.565 45 F HA 0.734 5.269 4.527 0.012 0.000 0.313 45 F C -0.496 175.361 175.800 0.095 0.000 1.091 45 F CA -0.402 57.762 58.000 0.274 0.000 0.915 45 F CB 2.063 41.319 39.000 0.427 0.000 1.208 45 F HN 0.564 nan 8.300 nan 0.000 0.453 46 S N 3.517 118.820 115.700 -0.663 0.000 2.536 46 S HA 0.931 5.408 4.470 0.013 0.000 0.271 46 S C -1.654 172.571 174.600 -0.624 0.000 1.134 46 S CA -0.003 57.911 58.200 -0.477 0.000 0.897 46 S CB 1.373 64.473 63.200 -0.167 0.000 1.094 46 S HN 1.402 nan 8.310 nan 0.000 0.473 47 A N 1.971 124.634 122.820 -0.263 0.000 2.604 47 A HA 0.982 5.310 4.320 0.013 0.000 0.295 47 A C -0.013 177.634 177.584 0.104 0.000 1.067 47 A CA -0.052 51.933 52.037 -0.088 0.000 0.683 47 A CB 0.936 19.903 19.000 -0.056 0.000 1.281 47 A HN 1.856 nan 8.150 nan 0.000 0.407 48 G N -1.025 107.844 108.800 0.115 0.000 2.356 48 G HA2 0.865 4.832 3.960 0.013 0.000 0.281 48 G HA3 0.865 4.832 3.960 0.013 0.000 0.281 48 G C -0.811 174.187 174.900 0.163 0.000 1.246 48 G CA 0.432 45.620 45.100 0.147 0.000 0.889 48 G HN 2.402 nan 8.290 nan 0.000 0.486 49 A N -1.671 121.275 122.820 0.209 0.000 2.609 49 A HA 0.828 5.156 4.320 0.013 0.000 0.291 49 A C -1.618 176.131 177.584 0.275 0.000 1.096 49 A CA -0.414 51.801 52.037 0.297 0.000 0.684 49 A CB 1.709 20.985 19.000 0.461 0.000 1.282 49 A HN 1.679 nan 8.150 nan 0.000 0.412 50 V N 1.246 121.308 119.914 0.247 0.000 2.487 50 V HA 0.420 4.547 4.120 0.013 0.000 0.298 50 V C -1.221 174.897 176.094 0.040 0.000 1.028 50 V CA -0.465 61.897 62.300 0.104 0.000 0.860 50 V CB 1.503 33.373 31.823 0.079 0.000 0.991 50 V HN 0.821 nan 8.190 nan 0.000 0.427 51 Y N 5.899 126.012 120.300 -0.312 0.000 2.326 51 Y HA 0.643 5.200 4.550 0.012 0.000 0.337 51 Y C -0.216 175.514 175.900 -0.284 0.000 1.023 51 Y CA -1.248 56.451 58.100 -0.668 0.000 1.143 51 Y CB 1.095 38.958 38.460 -0.996 0.000 1.183 51 Y HN 0.532 nan 8.280 nan 0.000 0.485 52 I N 6.364 126.537 120.570 -0.662 0.000 2.354 52 I HA 0.193 4.371 4.170 0.013 0.000 0.286 52 I C -0.731 174.978 176.117 -0.681 0.000 1.007 52 I CA -0.556 60.444 61.300 -0.500 0.000 1.167 52 I CB 1.181 39.013 38.000 -0.279 0.000 1.320 52 I HN 0.499 nan 8.210 nan 0.000 0.458 53 D N 9.555 129.643 120.400 -0.520 0.000 2.479 53 D HA 0.307 4.955 4.640 0.013 0.000 0.247 53 D C -2.421 173.788 176.300 -0.151 0.000 1.119 53 D CA -1.898 51.881 54.000 -0.368 0.000 0.922 53 D CB 1.253 41.907 40.800 -0.244 0.000 1.014 53 D HN 0.183 nan 8.370 nan 0.000 0.510 54 P HA 0.294 nan 4.420 nan 0.000 0.278 54 P C -0.665 176.587 177.300 -0.080 0.000 1.258 54 P CA -0.436 62.588 63.100 -0.128 0.000 0.811 54 P CB 1.478 33.086 31.700 -0.153 0.000 1.063 55 D N 1.036 121.394 120.400 -0.070 0.000 2.330 55 D HA 0.292 4.939 4.640 0.013 0.000 0.249 55 D C -1.483 174.780 176.300 -0.062 0.000 1.306 55 D CA -0.383 53.592 54.000 -0.042 0.000 0.956 55 D CB 0.344 41.154 40.800 0.017 0.000 1.261 55 D HN -0.091 nan 8.370 nan 0.000 0.544 56 V N 3.735 123.594 119.914 -0.091 0.000 2.378 56 V HA 0.530 4.658 4.120 0.013 0.000 0.288 56 V C -0.082 175.951 176.094 -0.102 0.000 1.016 56 V CA -0.840 61.401 62.300 -0.099 0.000 0.840 56 V CB 1.452 33.195 31.823 -0.134 0.000 0.994 56 V HN 0.352 nan 8.190 nan 0.000 0.431 57 N N 4.916 123.583 118.700 -0.055 0.000 2.284 57 N HA 0.693 5.440 4.740 0.013 0.000 0.300 57 N C -1.237 174.283 175.510 0.017 0.000 1.047 57 N CA -0.819 52.213 53.050 -0.028 0.000 0.821 57 N CB 2.231 40.718 38.487 -0.001 0.000 1.337 57 N HN 0.391 nan 8.380 nan 0.000 0.482 58 I N 1.119 121.726 120.570 0.061 0.000 2.648 58 I HA 0.557 4.734 4.170 0.013 0.000 0.304 58 I C 0.352 176.589 176.117 0.201 0.000 1.009 58 I CA -0.565 60.828 61.300 0.155 0.000 1.114 58 I CB 1.346 39.490 38.000 0.239 0.000 1.293 58 I HN 0.712 nan 8.210 nan 0.000 0.449 59 S N 1.713 117.556 115.700 0.238 0.000 2.615 59 S HA 0.972 5.449 4.470 0.013 0.000 0.269 59 S C -0.483 174.238 174.600 0.202 0.000 1.161 59 S CA -0.064 58.255 58.200 0.199 0.000 0.817 59 S CB 2.309 65.584 63.200 0.125 0.000 1.131 59 S HN 1.531 nan 8.310 nan 0.000 0.467 60 G N -0.083 108.793 108.800 0.126 0.000 2.325 60 G HA2 0.409 4.377 3.960 0.013 0.000 0.285 60 G HA3 0.409 4.377 3.960 0.013 0.000 0.285 60 G C -1.255 173.658 174.900 0.021 0.000 1.303 60 G CA -0.116 45.019 45.100 0.059 0.000 0.970 60 G HN 1.473 nan 8.290 nan 0.000 0.490 61 T N 0.067 114.602 114.554 -0.032 0.000 3.071 61 T HA 0.629 4.986 4.350 0.013 0.000 0.311 61 T C 0.107 174.770 174.700 -0.062 0.000 1.042 61 T CA 0.309 62.387 62.100 -0.037 0.000 1.028 61 T CB 1.512 70.368 68.868 -0.021 0.000 1.068 61 T HN 1.352 nan 8.240 nan 0.000 0.451 62 S N 2.450 118.125 115.700 -0.043 0.000 2.576 62 S HA 0.196 4.674 4.470 0.013 0.000 0.272 62 S C -1.592 172.971 174.600 -0.062 0.000 1.352 62 S CA -0.941 57.253 58.200 -0.010 0.000 1.021 62 S CB 0.361 63.602 63.200 0.068 0.000 0.887 62 S HN 0.407 nan 8.310 nan 0.000 0.542 63 P HA 0.055 nan 4.420 nan 0.000 0.237 63 P C 1.039 178.294 177.300 -0.075 0.000 1.178 63 P CA 0.491 63.531 63.100 -0.101 0.000 0.766 63 P CB 0.009 31.626 31.700 -0.138 0.000 0.876 64 S N -1.844 113.819 115.700 -0.063 0.000 2.527 64 S HA 0.202 4.680 4.470 0.013 0.000 0.222 64 S C 1.772 176.354 174.600 -0.031 0.000 0.985 64 S CA 0.810 58.984 58.200 -0.042 0.000 0.921 64 S CB -0.974 62.211 63.200 -0.027 0.000 0.772 64 S HN 0.250 nan 8.310 nan 0.000 0.529 65 G N 1.092 109.873 108.800 -0.032 0.000 2.254 65 G HA2 -0.231 3.737 3.960 0.013 0.000 0.225 65 G HA3 -0.231 3.737 3.960 0.013 0.000 0.225 65 G C 0.241 175.127 174.900 -0.022 0.000 1.003 65 G CA -0.181 44.903 45.100 -0.025 0.000 0.622 65 G HN 0.567 nan 8.290 nan 0.000 0.507 66 R N 1.029 121.514 120.500 -0.025 0.000 2.641 66 R HA 0.498 4.845 4.340 0.013 0.000 0.269 66 R C 0.779 177.055 176.300 -0.040 0.000 1.074 66 R CA 0.557 56.638 56.100 -0.031 0.000 1.133 66 R CB 0.840 31.115 30.300 -0.041 0.000 1.029 66 R HN 0.268 nan 8.270 nan 0.000 0.488 67 S N 1.274 116.956 115.700 -0.031 0.000 2.576 67 S HA 0.136 4.613 4.470 0.013 0.000 0.276 67 S C 0.677 175.243 174.600 -0.055 0.000 1.339 67 S CA -0.479 57.713 58.200 -0.012 0.000 1.039 67 S CB 0.430 63.648 63.200 0.029 0.000 0.902 67 S HN 0.501 nan 8.310 nan 0.000 0.516 68 L N 3.157 124.382 121.223 0.003 0.000 3.014 68 L HA 0.358 4.706 4.340 0.013 0.000 0.263 68 L C 0.696 177.799 176.870 0.388 0.000 1.207 68 L CA -0.158 54.703 54.840 0.036 0.000 1.017 68 L CB 0.034 42.110 42.059 0.027 0.000 1.360 68 L HN 0.583 nan 8.230 nan 0.000 0.560 69 K N 2.038 122.615 120.400 0.294 0.000 2.322 69 K HA 0.549 4.876 4.320 0.013 0.000 0.283 69 K C -0.461 176.337 176.600 0.330 0.000 1.042 69 K CA -0.042 56.410 56.287 0.276 0.000 0.958 69 K CB 0.953 33.547 32.500 0.157 0.000 0.984 69 K HN 0.099 nan 8.250 nan 0.000 0.473 70 A N 4.952 127.911 122.820 0.232 0.000 2.530 70 A HA 0.264 4.591 4.320 0.013 0.000 0.279 70 A C -1.456 176.117 177.584 -0.019 0.000 1.109 70 A CA -0.960 51.128 52.037 0.086 0.000 0.763 70 A CB 0.767 19.781 19.000 0.023 0.000 1.257 70 A HN 0.767 nan 8.150 nan 0.000 0.424 71 D N 1.282 121.662 120.400 -0.034 0.000 2.264 71 D HA 0.167 4.815 4.640 0.013 0.000 0.249 71 D C 0.430 176.664 176.300 -0.111 0.000 1.070 71 D CA 0.172 54.141 54.000 -0.052 0.000 0.912 71 D CB 0.902 41.690 40.800 -0.020 0.000 1.193 71 D HN 0.769 nan 8.370 nan 0.000 0.427 72 N N 1.236 119.873 118.700 -0.105 0.000 2.686 72 N HA -0.211 4.537 4.740 0.013 0.000 0.261 72 N C 1.060 176.447 175.510 -0.204 0.000 1.001 72 N CA -0.179 52.797 53.050 -0.125 0.000 0.764 72 N CB -0.738 37.699 38.487 -0.083 0.000 0.898 72 N HN 0.479 nan 8.380 nan 0.000 0.544 73 I N -2.565 117.823 120.570 -0.302 0.000 3.444 73 I HA 0.210 4.388 4.170 0.013 0.000 0.287 73 I C 0.602 176.509 176.117 -0.349 0.000 1.302 73 I CA 0.302 61.319 61.300 -0.472 0.000 1.368 73 I CB 0.168 37.641 38.000 -0.879 0.000 1.048 73 I HN 0.228 nan 8.210 nan 0.000 0.487 74 A N 2.419 125.099 122.820 -0.234 0.000 2.273 74 A HA 0.753 5.080 4.320 0.013 0.000 0.315 74 A C -2.671 174.831 177.584 -0.137 0.000 1.256 74 A CA -1.527 50.404 52.037 -0.178 0.000 0.851 74 A CB 0.229 19.133 19.000 -0.160 0.000 1.172 74 A HN 0.068 nan 8.150 nan 0.000 0.508 75 P HA 0.273 nan 4.420 nan 0.000 0.274 75 P C 0.451 177.702 177.300 -0.081 0.000 1.231 75 P CA -0.044 63.011 63.100 -0.075 0.000 0.790 75 P CB 0.739 32.410 31.700 -0.048 0.000 0.951 76 T N -0.619 113.896 114.554 -0.066 0.000 2.898 76 T HA 0.578 4.936 4.350 0.013 0.000 0.301 76 T C -0.113 174.557 174.700 -0.050 0.000 1.049 76 T CA -0.436 61.580 62.100 -0.140 0.000 1.095 76 T CB 0.301 69.115 68.868 -0.090 0.000 0.976 76 T HN 0.508 nan 8.240 nan 0.000 0.539 77 A N 1.642 124.380 122.820 -0.136 0.000 2.606 77 A HA 0.632 4.960 4.320 0.013 0.000 0.293 77 A C -1.855 175.756 177.584 0.044 0.000 1.082 77 A CA -1.249 50.812 52.037 0.039 0.000 0.685 77 A CB 1.063 20.075 19.000 0.020 0.000 1.284 77 A HN 0.871 nan 8.150 nan 0.000 0.408 78 W N 0.751 122.158 121.300 0.179 0.000 2.529 78 W HA 0.590 5.258 4.660 0.012 0.000 0.321 78 W C -0.661 175.929 176.519 0.119 0.000 1.047 78 W CA -0.326 57.143 57.345 0.207 0.000 1.216 78 W CB 2.245 31.821 29.460 0.192 0.000 1.357 78 W HN 0.451 nan 8.180 nan 0.000 0.489 79 V N 6.163 126.276 119.914 0.332 0.000 2.407 79 V HA 0.417 4.544 4.120 0.013 0.000 0.291 79 V C -1.907 174.325 176.094 0.229 0.000 1.018 79 V CA -2.059 60.370 62.300 0.216 0.000 0.842 79 V CB 1.538 33.440 31.823 0.132 0.000 0.996 79 V HN 0.291 nan 8.190 nan 0.000 0.426 80 P HA 0.400 nan 4.420 nan 0.000 0.281 80 P C -1.388 175.975 177.300 0.105 0.000 1.264 80 P CA -0.496 62.697 63.100 0.154 0.000 0.824 80 P CB 1.559 33.332 31.700 0.121 0.000 1.092 81 N N 1.484 120.235 118.700 0.084 0.000 2.405 81 N HA 0.503 5.251 4.740 0.013 0.000 0.274 81 N C -1.682 173.792 175.510 -0.059 0.000 1.170 81 N CA -0.706 52.351 53.050 0.012 0.000 0.848 81 N CB 2.341 40.905 38.487 0.128 0.000 1.629 81 N HN 0.465 nan 8.380 nan 0.000 0.481 82 M N 1.850 121.290 119.600 -0.268 0.000 2.322 82 M HA 0.355 4.842 4.480 0.013 0.000 0.285 82 M C -2.264 173.752 176.300 -0.472 0.000 1.119 82 M CA -0.234 54.906 55.300 -0.265 0.000 0.953 82 M CB 1.918 34.486 32.600 -0.054 0.000 1.701 82 M HN 0.866 nan 8.290 nan 0.000 0.479 83 H N 2.859 121.815 119.070 -0.190 0.000 2.895 83 H HA 0.750 5.313 4.556 0.012 0.000 0.373 83 H C -1.982 173.338 175.328 -0.014 0.000 1.174 83 H CA -0.482 55.516 56.048 -0.083 0.000 1.144 83 H CB 2.213 31.911 29.762 -0.107 0.000 1.793 83 H HN 0.580 nan 8.280 nan 0.000 0.551 84 F N 1.754 121.696 119.950 -0.014 0.000 2.588 84 F HA 0.626 5.161 4.527 0.013 0.000 0.314 84 F C -1.933 173.645 175.800 -0.369 0.000 1.134 84 F CA -0.613 57.355 58.000 -0.054 0.000 0.961 84 F CB 1.323 40.375 39.000 0.086 0.000 1.239 84 F HN 0.375 nan 8.300 nan 0.000 0.448 85 V N 4.136 123.378 119.914 -1.119 0.000 2.789 85 V HA 0.984 5.112 4.120 0.013 0.000 0.311 85 V C -0.871 174.428 176.094 -1.324 0.000 1.073 85 V CA -0.572 61.023 62.300 -1.175 0.000 0.921 85 V CB 1.549 32.727 31.823 -1.075 0.000 1.009 85 V HN 1.125 nan 8.190 nan 0.000 0.426 86 A N 4.734 126.912 122.820 -1.069 0.000 2.540 86 A HA 0.915 5.242 4.320 0.013 0.000 0.297 86 A C -3.281 174.178 177.584 -0.208 0.000 1.056 86 A CA -1.479 50.186 52.037 -0.620 0.000 0.700 86 A CB 2.195 20.870 19.000 -0.542 0.000 1.280 86 A HN 0.585 nan 8.150 nan 0.000 0.398 87 P HA 0.428 nan 4.420 nan 0.000 0.276 87 P C 0.276 177.671 177.300 0.159 0.000 1.230 87 P CA -0.105 63.041 63.100 0.078 0.000 0.776 87 P CB 0.730 32.471 31.700 0.068 0.000 0.888 88 I N 1.178 121.883 120.570 0.226 0.000 3.172 88 I HA 0.135 4.312 4.170 0.013 0.000 0.278 88 I C 1.167 177.384 176.117 0.168 0.000 1.174 88 I CA 0.641 62.074 61.300 0.221 0.000 1.445 88 I CB 0.221 38.373 38.000 0.252 0.000 1.175 88 I HN 0.451 nan 8.210 nan 0.000 0.447 89 N N -0.848 117.976 118.700 0.208 0.000 3.344 89 N HA 0.067 4.815 4.740 0.013 0.000 0.296 89 N C -0.469 175.150 175.510 0.182 0.000 1.571 89 N CA -0.455 52.709 53.050 0.190 0.000 0.844 89 N CB 1.515 40.153 38.487 0.251 0.000 1.718 89 N HN -0.262 nan 8.380 nan 0.000 0.589 90 D N -0.197 120.302 120.400 0.164 0.000 2.234 90 D HA -0.001 4.647 4.640 0.013 0.000 0.205 90 D C 0.817 177.200 176.300 0.139 0.000 0.962 90 D CA 1.343 55.419 54.000 0.125 0.000 0.855 90 D CB 0.341 41.202 40.800 0.102 0.000 0.951 90 D HN 0.374 nan 8.370 nan 0.000 0.500 91 Q N -1.182 118.750 119.800 0.219 0.000 2.317 91 Q HA 0.157 4.504 4.340 0.013 0.000 0.220 91 Q C -0.150 175.897 176.000 0.078 0.000 0.873 91 Q CA 0.135 56.046 55.803 0.180 0.000 0.936 91 Q CB 0.956 29.871 28.738 0.295 0.000 1.105 91 Q HN 0.205 nan 8.270 nan 0.000 0.520 92 F N -0.257 119.818 119.950 0.208 0.000 2.577 92 F HA 0.737 5.270 4.527 0.009 0.000 0.318 92 F C 0.554 176.458 175.800 0.174 0.000 1.065 92 F CA -0.870 57.253 58.000 0.205 0.000 0.929 92 F CB 2.403 41.496 39.000 0.155 0.000 1.237 92 F HN -0.114 nan 8.300 nan 0.000 0.468 93 G N 0.595 109.643 108.800 0.413 0.000 2.677 93 G HA2 0.559 4.527 3.960 0.013 0.000 0.291 93 G HA3 0.559 4.527 3.960 0.013 0.000 0.291 93 G C -2.325 172.791 174.900 0.360 0.000 1.435 93 G CA -0.789 44.494 45.100 0.305 0.000 0.826 93 G HN 0.751 nan 8.290 nan 0.000 0.491 94 W N -0.128 121.216 121.300 0.074 0.000 3.038 94 W HA 0.867 5.534 4.660 0.011 0.000 0.347 94 W C -0.440 176.082 176.519 0.005 0.000 1.219 94 W CA -1.179 56.209 57.345 0.072 0.000 1.142 94 W CB 1.314 30.826 29.460 0.087 0.000 1.484 94 W HN 1.511 nan 8.180 nan 0.000 0.586 95 G N -0.218 108.471 108.800 -0.185 0.000 2.547 95 G HA2 0.730 4.697 3.960 0.013 0.000 0.291 95 G HA3 0.730 4.697 3.960 0.013 0.000 0.291 95 G C -2.373 172.517 174.900 -0.016 0.000 1.471 95 G CA -0.118 44.663 45.100 -0.531 0.000 0.798 95 G HN 1.141 nan 8.290 nan 0.000 0.504 96 A N -0.322 122.500 122.820 0.003 0.000 2.556 96 A HA 1.015 5.342 4.320 0.013 0.000 0.294 96 A C -0.165 177.498 177.584 0.131 0.000 1.091 96 A CA 0.119 52.274 52.037 0.197 0.000 0.704 96 A CB 1.806 21.029 19.000 0.371 0.000 1.300 96 A HN 2.344 nan 8.150 nan 0.000 0.406 97 S N 0.173 115.934 115.700 0.101 0.000 2.570 97 S HA 0.777 5.255 4.470 0.013 0.000 0.270 97 S C -1.295 173.288 174.600 -0.029 0.000 1.149 97 S CA -0.684 57.503 58.200 -0.021 0.000 0.837 97 S CB 1.322 64.513 63.200 -0.014 0.000 1.124 97 S HN 0.820 nan 8.310 nan 0.000 0.465 98 I N 2.544 123.040 120.570 -0.123 0.000 2.439 98 I HA 0.543 4.721 4.170 0.013 0.000 0.285 98 I C 0.106 176.174 176.117 -0.082 0.000 1.021 98 I CA -0.241 61.033 61.300 -0.044 0.000 1.091 98 I CB 0.762 38.764 38.000 0.003 0.000 1.242 98 I HN 1.031 nan 8.210 nan 0.000 0.439 99 T N 2.181 116.723 114.554 -0.021 0.000 2.916 99 T HA 0.976 5.333 4.350 0.013 0.000 0.292 99 T C -0.524 174.190 174.700 0.024 0.000 1.064 99 T CA -0.911 61.198 62.100 0.016 0.000 1.011 99 T CB 2.885 71.787 68.868 0.057 0.000 1.152 99 T HN 0.805 nan 8.240 nan 0.000 0.510 100 A N 1.254 124.098 122.820 0.039 0.000 2.574 100 A HA 0.773 5.101 4.320 0.013 0.000 0.297 100 A C -1.369 176.230 177.584 0.024 0.000 1.062 100 A CA -0.890 51.161 52.037 0.024 0.000 0.686 100 A CB 1.621 20.644 19.000 0.038 0.000 1.285 100 A HN 0.781 nan 8.150 nan 0.000 0.403 101 N N 1.118 119.818 118.700 -0.000 0.000 2.346 101 N HA 0.443 5.191 4.740 0.013 0.000 0.289 101 N C -2.161 173.344 175.510 -0.009 0.000 1.027 101 N CA -0.163 52.887 53.050 0.000 0.000 0.864 101 N CB 2.274 40.754 38.487 -0.011 0.000 1.370 101 N HN 0.719 nan 8.380 nan 0.000 0.481 102 D N 2.547 122.946 120.400 -0.003 0.000 2.375 102 D HA 0.377 5.025 4.640 0.013 0.000 0.247 102 D C -0.981 175.303 176.300 -0.026 0.000 1.061 102 D CA -0.358 53.634 54.000 -0.013 0.000 0.834 102 D CB 1.376 42.179 40.800 0.005 0.000 1.247 102 D HN 0.398 nan 8.370 nan 0.000 0.489 103 L N 2.979 124.181 121.223 -0.034 0.000 2.388 103 L HA 0.724 5.072 4.340 0.013 0.000 0.267 103 L C -1.344 175.494 176.870 -0.054 0.000 0.995 103 L CA -0.446 54.368 54.840 -0.043 0.000 0.864 103 L CB 1.013 43.053 42.059 -0.033 0.000 1.216 103 L HN 0.474 nan 8.230 nan 0.000 0.430 104 A N 2.896 125.677 122.820 -0.064 0.000 2.331 104 A HA 0.794 5.122 4.320 0.013 0.000 0.320 104 A C -0.540 176.983 177.584 -0.102 0.000 1.138 104 A CA -0.423 51.571 52.037 -0.072 0.000 0.790 104 A CB 1.772 20.735 19.000 -0.062 0.000 1.206 104 A HN 0.516 nan 8.150 nan 0.000 0.470 105 T N 1.689 116.180 114.554 -0.104 0.000 3.031 105 T HA 0.446 4.803 4.350 0.013 0.000 0.305 105 T C -1.325 173.276 174.700 -0.166 0.000 0.985 105 T CA -0.265 61.737 62.100 -0.163 0.000 1.008 105 T CB 0.766 69.573 68.868 -0.102 0.000 1.005 105 T HN 0.742 nan 8.240 nan 0.000 0.444 106 E N 4.141 124.161 120.200 -0.300 0.000 2.216 106 E HA 0.532 4.890 4.350 0.013 0.000 0.260 106 E C -1.351 175.003 176.600 -0.410 0.000 0.880 106 E CA -0.550 55.713 56.400 -0.229 0.000 0.765 106 E CB 0.897 30.515 29.700 -0.137 0.000 1.174 106 E HN 0.390 nan 8.360 nan 0.000 0.417 107 F N 1.847 121.696 119.950 -0.170 0.000 2.523 107 F HA 0.376 4.910 4.527 0.013 0.000 0.329 107 F C 0.782 176.462 175.800 -0.199 0.000 1.061 107 F CA -0.699 57.132 58.000 -0.283 0.000 0.967 107 F CB 1.430 40.178 39.000 -0.421 0.000 1.218 107 F HN 0.395 nan 8.300 nan 0.000 0.480 108 N N 1.706 120.415 118.700 0.014 0.000 2.518 108 N HA 0.002 4.750 4.740 0.013 0.000 0.266 108 N C 0.292 175.706 175.510 -0.160 0.000 1.196 108 N CA -0.215 52.808 53.050 -0.045 0.000 0.947 108 N CB 0.659 39.146 38.487 -0.000 0.000 1.098 108 N HN 0.614 nan 8.380 nan 0.000 0.450 109 D N 0.118 120.291 120.400 -0.379 0.000 2.378 109 D HA -0.122 4.526 4.640 0.013 0.000 0.222 109 D C 0.941 176.882 176.300 -0.598 0.000 0.980 109 D CA 0.916 54.321 54.000 -0.993 0.000 0.907 109 D CB -0.301 39.918 40.800 -0.969 0.000 0.899 109 D HN 0.553 nan 8.370 nan 0.000 0.527 110 T N -3.266 111.150 114.554 -0.229 0.000 3.176 110 T HA 0.054 4.411 4.350 0.013 0.000 0.263 110 T C 0.243 174.943 174.700 -0.001 0.000 1.021 110 T CA -0.857 61.187 62.100 -0.094 0.000 0.905 110 T CB -0.728 68.112 68.868 -0.047 0.000 1.057 110 T HN 0.035 nan 8.240 nan 0.000 0.558 111 Y N 2.190 122.410 120.300 -0.134 0.000 2.511 111 Y HA 0.503 5.060 4.550 0.013 0.000 0.332 111 Y C 1.522 177.369 175.900 -0.089 0.000 1.177 111 Y CA -0.802 57.248 58.100 -0.083 0.000 1.422 111 Y CB 0.693 39.105 38.460 -0.081 0.000 1.271 111 Y HN 0.177 nan 8.280 nan 0.000 0.550 112 A N 4.021 126.502 122.820 -0.565 0.000 2.015 112 A HA -0.027 4.301 4.320 0.013 0.000 0.219 112 A C 1.995 179.211 177.584 -0.614 0.000 1.163 112 A CA 1.419 53.190 52.037 -0.444 0.000 0.646 112 A CB -1.077 17.721 19.000 -0.337 0.000 0.806 112 A HN 1.021 nan 8.150 nan 0.000 0.448 113 G N -1.049 107.005 108.800 -1.243 0.000 3.181 113 G HA2 0.306 4.273 3.960 0.013 0.000 0.219 113 G HA3 0.306 4.273 3.960 0.013 0.000 0.219 113 G C 1.222 175.915 174.900 -0.345 0.000 1.182 113 G CA 0.798 45.301 45.100 -0.995 0.000 0.791 113 G HN 0.616 nan 8.290 nan 0.000 0.537 114 G N 1.763 110.500 108.800 -0.106 0.000 2.656 114 G HA2 -0.382 3.586 3.960 0.013 0.000 0.223 114 G HA3 -0.382 3.586 3.960 0.013 0.000 0.223 114 G C 2.154 177.129 174.900 0.125 0.000 1.130 114 G CA 1.876 47.047 45.100 0.117 0.000 0.758 114 G HN 0.781 nan 8.290 nan 0.000 0.608 115 S N -0.176 115.571 115.700 0.079 0.000 2.500 115 S HA 0.007 4.484 4.470 0.013 0.000 0.239 115 S C 1.773 176.405 174.600 0.054 0.000 0.989 115 S CA 1.611 59.869 58.200 0.097 0.000 0.951 115 S CB -0.044 63.242 63.200 0.142 0.000 0.759 115 S HN 1.130 nan 8.310 nan 0.000 0.523 116 V N -3.615 116.293 119.914 -0.010 0.000 3.337 116 V HA 0.671 4.799 4.120 0.013 0.000 0.307 116 V C 0.978 176.957 176.094 -0.192 0.000 1.505 116 V CA 0.098 62.365 62.300 -0.055 0.000 1.072 116 V CB -0.087 31.728 31.823 -0.012 0.000 0.929 116 V HN 0.346 nan 8.190 nan 0.000 0.455 117 G N 0.695 109.352 108.800 -0.238 0.000 2.766 117 G HA2 0.567 4.534 3.960 0.013 0.000 0.206 117 G HA3 0.567 4.534 3.960 0.013 0.000 0.206 117 G C 1.011 175.914 174.900 0.005 0.000 2.072 117 G CA 0.482 45.227 45.100 -0.591 0.000 0.798 117 G HN 1.475 nan 8.290 nan 0.000 0.703 118 G N -0.696 108.220 108.800 0.192 0.000 2.611 118 G HA2 0.067 4.035 3.960 0.013 0.000 0.301 118 G HA3 0.067 4.035 3.960 0.013 0.000 0.301 118 G C 0.355 175.474 174.900 0.365 0.000 1.233 118 G CA 1.829 47.197 45.100 0.446 0.000 0.993 118 G HN 1.968 nan 8.290 nan 0.000 0.553 119 T N -3.503 111.210 114.554 0.265 0.000 2.912 119 T HA 0.677 5.034 4.350 0.013 0.000 0.299 119 T C -0.774 173.965 174.700 0.065 0.000 1.052 119 T CA 0.306 62.492 62.100 0.144 0.000 0.996 119 T CB 2.295 71.232 68.868 0.114 0.000 1.070 119 T HN 1.061 nan 8.240 nan 0.000 0.465 120 T N 2.630 117.195 114.554 0.019 0.000 2.890 120 T HA 0.528 4.886 4.350 0.013 0.000 0.295 120 T C -1.423 173.246 174.700 -0.052 0.000 0.993 120 T CA -0.525 61.559 62.100 -0.028 0.000 0.979 120 T CB 1.112 69.966 68.868 -0.022 0.000 0.967 120 T HN 0.696 nan 8.240 nan 0.000 0.441 121 D N 2.302 122.657 120.400 -0.075 0.000 2.408 121 D HA 0.615 5.262 4.640 0.013 0.000 0.243 121 D C -1.086 175.154 176.300 -0.100 0.000 1.075 121 D CA -0.323 53.632 54.000 -0.076 0.000 0.832 121 D CB 1.396 42.156 40.800 -0.067 0.000 1.162 121 D HN 0.190 nan 8.370 nan 0.000 0.515 122 L N 2.812 123.987 121.223 -0.080 0.000 2.471 122 L HA 0.324 4.672 4.340 0.013 0.000 0.263 122 L C -1.024 175.808 176.870 -0.063 0.000 0.985 122 L CA -0.320 54.474 54.840 -0.077 0.000 0.868 122 L CB 1.306 43.330 42.059 -0.057 0.000 1.203 122 L HN 0.316 nan 8.230 nan 0.000 0.429 123 E N 2.310 122.461 120.200 -0.082 0.000 2.166 123 E HA 0.584 4.942 4.350 0.013 0.000 0.275 123 E C -0.796 175.729 176.600 -0.126 0.000 0.941 123 E CA -0.629 55.720 56.400 -0.085 0.000 0.784 123 E CB 1.918 31.567 29.700 -0.086 0.000 1.115 123 E HN 0.328 nan 8.360 nan 0.000 0.399 124 T N 2.919 117.413 114.554 -0.099 0.000 2.863 124 T HA 0.489 4.846 4.350 0.013 0.000 0.285 124 T C -0.764 173.879 174.700 -0.097 0.000 1.009 124 T CA -0.613 61.410 62.100 -0.127 0.000 0.989 124 T CB 1.011 69.821 68.868 -0.098 0.000 1.004 124 T HN 0.361 nan 8.240 nan 0.000 0.455 125 M N 3.826 123.354 119.600 -0.121 0.000 2.263 125 M HA 0.448 4.936 4.480 0.013 0.000 0.295 125 M C -1.398 174.867 176.300 -0.059 0.000 1.028 125 M CA -0.676 54.593 55.300 -0.051 0.000 0.921 125 M CB 1.303 33.906 32.600 0.006 0.000 1.601 125 M HN 0.432 nan 8.290 nan 0.000 0.440 126 N N 6.096 124.784 118.700 -0.020 0.000 2.446 126 N HA 0.411 5.159 4.740 0.013 0.000 0.265 126 N C -1.900 173.636 175.510 0.042 0.000 0.975 126 N CA -0.278 52.765 53.050 -0.011 0.000 0.928 126 N CB 1.218 39.683 38.487 -0.037 0.000 1.160 126 N HN 0.775 nan 8.380 nan 0.000 0.495 127 L N 3.148 124.429 121.223 0.097 0.000 2.265 127 L HA 0.347 4.694 4.340 0.013 0.000 0.289 127 L C -0.036 176.907 176.870 0.121 0.000 1.033 127 L CA -0.688 54.236 54.840 0.141 0.000 0.814 127 L CB 0.994 43.194 42.059 0.235 0.000 1.203 127 L HN 0.529 nan 8.230 nan 0.000 0.423 128 N N 4.182 122.951 118.700 0.116 0.000 2.321 128 N HA 0.627 5.375 4.740 0.013 0.000 0.299 128 N C -1.577 174.053 175.510 0.201 0.000 1.048 128 N CA -0.537 52.591 53.050 0.130 0.000 0.836 128 N CB 1.756 40.293 38.487 0.083 0.000 1.269 128 N HN 0.529 nan 8.380 nan 0.000 0.486 129 L N 2.682 124.060 121.223 0.259 0.000 2.409 129 L HA 0.662 5.009 4.340 0.013 0.000 0.272 129 L C -1.192 175.866 176.870 0.313 0.000 0.980 129 L CA -0.281 54.750 54.840 0.318 0.000 0.826 129 L CB 1.319 43.578 42.059 0.334 0.000 1.268 129 L HN 0.913 nan 8.230 nan 0.000 0.407 130 S N 2.339 118.226 115.700 0.311 0.000 2.607 130 S HA 0.928 5.406 4.470 0.013 0.000 0.273 130 S C -0.606 174.178 174.600 0.307 0.000 1.148 130 S CA -0.570 57.797 58.200 0.278 0.000 0.833 130 S CB 1.939 65.267 63.200 0.214 0.000 1.130 130 S HN 0.776 nan 8.310 nan 0.000 0.470 131 G N -0.648 108.322 108.800 0.283 0.000 2.563 131 G HA2 0.833 4.800 3.960 0.013 0.000 0.302 131 G HA3 0.833 4.800 3.960 0.013 0.000 0.302 131 G C -1.147 173.927 174.900 0.289 0.000 1.301 131 G CA -0.638 44.652 45.100 0.317 0.000 0.965 131 G HN 1.265 nan 8.290 nan 0.000 0.480 132 A N 0.285 123.284 122.820 0.299 0.000 2.435 132 A HA 0.784 5.112 4.320 0.013 0.000 0.304 132 A C -1.846 175.871 177.584 0.221 0.000 1.064 132 A CA -0.702 51.483 52.037 0.246 0.000 0.727 132 A CB 1.567 20.668 19.000 0.167 0.000 1.284 132 A HN 1.226 nan 8.150 nan 0.000 0.415 133 Y N 1.890 122.181 120.300 -0.015 0.000 2.361 133 Y HA 0.620 5.174 4.550 0.008 0.000 0.337 133 Y C 0.063 175.930 175.900 -0.056 0.000 0.965 133 Y CA -0.837 57.075 58.100 -0.314 0.000 1.091 133 Y CB 1.197 39.407 38.460 -0.416 0.000 1.182 133 Y HN 0.808 nan 8.280 nan 0.000 0.450 134 R N 6.757 127.002 120.500 -0.425 0.000 2.198 134 R HA 0.194 4.542 4.340 0.013 0.000 0.339 134 R C -0.140 175.732 176.300 -0.715 0.000 1.020 134 R CA -0.469 55.398 56.100 -0.388 0.000 0.864 134 R CB 1.094 31.297 30.300 -0.161 0.000 1.105 134 R HN 0.947 nan 8.270 nan 0.000 0.463 135 L N 4.706 125.596 121.223 -0.555 0.000 2.156 135 L HA 0.041 4.389 4.340 0.013 0.000 0.208 135 L C 0.084 176.903 176.870 -0.084 0.000 1.095 135 L CA 1.913 56.516 54.840 -0.396 0.000 0.770 135 L CB -0.472 41.578 42.059 -0.014 0.000 0.914 135 L HN 0.964 nan 8.230 nan 0.000 0.439 136 N N -4.721 113.976 118.700 -0.004 0.000 3.669 136 N HA -0.003 4.745 4.740 0.013 0.000 0.357 136 N C 0.055 175.572 175.510 0.012 0.000 1.397 136 N CA -0.488 52.585 53.050 0.038 0.000 0.725 136 N CB -0.220 38.331 38.487 0.107 0.000 2.980 136 N HN -0.221 nan 8.380 nan 0.000 0.498 137 N N -0.645 118.065 118.700 0.017 0.000 2.424 137 N HA 0.174 4.922 4.740 0.013 0.000 0.178 137 N C 0.834 176.274 175.510 -0.117 0.000 1.060 137 N CA 0.897 53.921 53.050 -0.044 0.000 0.901 137 N CB 0.350 38.817 38.487 -0.034 0.000 0.979 137 N HN 0.521 nan 8.380 nan 0.000 0.451 138 A N -0.699 122.063 122.820 -0.097 0.000 1.984 138 A HA 0.201 4.528 4.320 0.013 0.000 0.203 138 A C 0.011 177.347 177.584 -0.413 0.000 1.292 138 A CA -0.100 51.716 52.037 -0.368 0.000 0.782 138 A CB -0.174 18.578 19.000 -0.413 0.000 0.924 138 A HN 0.156 nan 8.150 nan 0.000 0.475 139 W N 0.363 121.616 121.300 -0.078 0.000 2.449 139 W HA 0.698 5.365 4.660 0.011 0.000 0.331 139 W C -0.156 176.216 176.519 -0.245 0.000 1.119 139 W CA -0.149 57.115 57.345 -0.134 0.000 1.240 139 W CB 1.251 30.711 29.460 0.000 0.000 1.251 139 W HN 0.027 nan 8.180 nan 0.000 0.576 140 S N 1.615 117.175 115.700 -0.232 0.000 2.536 140 S HA 0.696 5.173 4.470 0.013 0.000 0.271 140 S C -1.663 172.683 174.600 -0.424 0.000 1.134 140 S CA -0.810 57.269 58.200 -0.203 0.000 0.897 140 S CB 1.063 64.184 63.200 -0.132 0.000 1.094 140 S HN 0.184 nan 8.310 nan 0.000 0.473 141 F N 0.831 120.813 119.950 0.052 0.000 2.547 141 F HA 0.727 5.261 4.527 0.012 0.000 0.316 141 F C 0.645 176.527 175.800 0.136 0.000 1.121 141 F CA -0.622 57.453 58.000 0.124 0.000 0.911 141 F CB 2.019 41.104 39.000 0.141 0.000 1.179 141 F HN 0.705 nan 8.300 nan 0.000 0.443 142 G N 1.953 110.927 108.800 0.290 0.000 2.473 142 G HA2 0.751 4.718 3.960 0.013 0.000 0.321 142 G HA3 0.751 4.718 3.960 0.013 0.000 0.321 142 G C -2.303 172.761 174.900 0.273 0.000 1.200 142 G CA -0.862 44.386 45.100 0.246 0.000 0.963 142 G HN 0.568 nan 8.290 nan 0.000 0.483 143 L N 0.565 121.946 121.223 0.264 0.000 2.464 143 L HA 0.836 5.184 4.340 0.013 0.000 0.266 143 L C 0.004 177.041 176.870 0.279 0.000 0.965 143 L CA -0.199 54.815 54.840 0.290 0.000 0.833 143 L CB 2.169 44.385 42.059 0.260 0.000 1.296 143 L HN 0.895 nan 8.230 nan 0.000 0.405 144 G N 2.548 111.535 108.800 0.312 0.000 2.612 144 G HA2 0.594 4.562 3.960 0.013 0.000 0.298 144 G HA3 0.594 4.562 3.960 0.013 0.000 0.298 144 G C -2.209 172.926 174.900 0.393 0.000 1.336 144 G CA -0.485 44.794 45.100 0.298 0.000 0.953 144 G HN 0.437 nan 8.290 nan 0.000 0.482 145 F N 0.831 120.901 119.950 0.201 0.000 2.495 145 F HA 0.675 5.210 4.527 0.013 0.000 0.327 145 F C -0.656 175.260 175.800 0.194 0.000 1.103 145 F CA -1.280 56.848 58.000 0.214 0.000 0.949 145 F CB 2.128 41.233 39.000 0.175 0.000 1.142 145 F HN 0.410 nan 8.300 nan 0.000 0.457 146 N N 3.281 121.719 118.700 -0.437 0.000 2.238 146 N HA 0.732 5.479 4.740 0.013 0.000 0.302 146 N C -1.637 173.647 175.510 -0.377 0.000 1.072 146 N CA -0.776 52.105 53.050 -0.282 0.000 0.792 146 N CB 2.114 40.505 38.487 -0.160 0.000 1.425 146 N HN 0.685 nan 8.380 nan 0.000 0.478 147 A N 1.322 124.102 122.820 -0.066 0.000 2.304 147 A HA 0.637 4.965 4.320 0.013 0.000 0.314 147 A C -0.931 176.728 177.584 0.124 0.000 1.187 147 A CA -0.580 51.535 52.037 0.129 0.000 0.810 147 A CB 0.571 19.819 19.000 0.413 0.000 1.183 147 A HN 0.453 nan 8.150 nan 0.000 0.487 148 V N 3.230 123.084 119.914 -0.101 0.000 2.417 148 V HA 0.270 4.397 4.120 0.013 0.000 0.291 148 V C -0.957 174.847 176.094 -0.483 0.000 1.024 148 V CA -0.519 61.650 62.300 -0.219 0.000 0.861 148 V CB 1.266 32.942 31.823 -0.244 0.000 0.985 148 V HN 0.772 nan 8.190 nan 0.000 0.436 149 Y N 4.484 124.249 120.300 -0.891 0.000 2.335 149 Y HA 0.709 5.266 4.550 0.012 0.000 0.339 149 Y C 0.167 175.681 175.900 -0.643 0.000 0.987 149 Y CA -1.446 55.870 58.100 -1.306 0.000 1.140 149 Y CB 1.156 38.742 38.460 -1.457 0.000 1.173 149 Y HN 0.693 nan 8.280 nan 0.000 0.486 150 A N 7.584 129.936 122.820 -0.780 0.000 2.304 150 A HA 0.756 5.084 4.320 0.013 0.000 0.314 150 A C -0.750 176.597 177.584 -0.395 0.000 1.187 150 A CA -0.940 50.809 52.037 -0.480 0.000 0.810 150 A CB 0.599 19.420 19.000 -0.297 0.000 1.183 150 A HN 0.842 nan 8.150 nan 0.000 0.487 151 R N 1.760 122.081 120.500 -0.298 0.000 2.320 151 R HA 0.594 4.942 4.340 0.013 0.000 0.319 151 R C -0.597 175.642 176.300 -0.102 0.000 0.969 151 R CA -0.174 55.808 56.100 -0.196 0.000 0.857 151 R CB 1.940 32.054 30.300 -0.310 0.000 1.160 151 R HN 0.763 nan 8.270 nan 0.000 0.491 152 A N 3.186 125.904 122.820 -0.169 0.000 2.330 152 A HA 0.484 4.812 4.320 0.013 0.000 0.313 152 A C -0.834 176.530 177.584 -0.367 0.000 1.124 152 A CA -0.691 51.119 52.037 -0.379 0.000 0.774 152 A CB 1.087 19.602 19.000 -0.809 0.000 1.198 152 A HN 0.596 nan 8.150 nan 0.000 0.465 153 K N 2.992 123.239 120.400 -0.256 0.000 2.502 153 K HA 0.601 4.928 4.320 0.013 0.000 0.254 153 K C -1.951 174.524 176.600 -0.209 0.000 0.947 153 K CA -0.514 55.631 56.287 -0.237 0.000 0.834 153 K CB 0.971 33.378 32.500 -0.154 0.000 1.112 153 K HN 0.536 nan 8.250 nan 0.000 0.427 154 I N 3.144 123.563 120.570 -0.252 0.000 2.433 154 I HA 0.302 4.480 4.170 0.013 0.000 0.292 154 I C -0.838 175.177 176.117 -0.171 0.000 1.001 154 I CA -0.324 60.869 61.300 -0.179 0.000 1.119 154 I CB 1.942 39.836 38.000 -0.178 0.000 1.289 154 I HN 0.587 nan 8.210 nan 0.000 0.438 155 E N 6.084 126.236 120.200 -0.080 0.000 2.246 155 E HA 0.565 4.923 4.350 0.013 0.000 0.266 155 E C -1.012 175.517 176.600 -0.118 0.000 0.880 155 E CA -1.019 55.320 56.400 -0.101 0.000 0.762 155 E CB 1.985 31.689 29.700 0.006 0.000 1.180 155 E HN 0.224 nan 8.360 nan 0.000 0.416 156 R N 2.230 122.555 120.500 -0.292 0.000 2.686 156 R HA 0.579 4.927 4.340 0.013 0.000 0.286 156 R C -1.039 175.005 176.300 -0.427 0.000 0.969 156 R CA -0.706 55.286 56.100 -0.180 0.000 0.898 156 R CB 0.930 31.188 30.300 -0.070 0.000 1.183 156 R HN 0.379 nan 8.270 nan 0.000 0.456 157 F N -0.428 119.541 119.950 0.033 0.000 2.618 157 F HA 0.659 5.193 4.527 0.013 0.000 0.332 157 F C 0.411 176.231 175.800 0.033 0.000 1.061 157 F CA -1.333 56.689 58.000 0.036 0.000 0.974 157 F CB 1.215 40.242 39.000 0.044 0.000 1.310 157 F HN 0.495 nan 8.300 nan 0.000 0.491 158 A N 0.843 123.801 122.820 0.230 0.000 2.391 158 A HA 0.567 4.894 4.320 0.013 0.000 0.316 158 A C 0.721 178.387 177.584 0.138 0.000 1.381 158 A CA 0.135 52.258 52.037 0.144 0.000 0.998 158 A CB -0.621 18.440 19.000 0.102 0.000 1.147 158 A HN 0.927 nan 8.150 nan 0.000 0.545 159 G N 1.883 110.753 108.800 0.117 0.000 2.632 159 G HA2 -0.006 3.962 3.960 0.013 0.000 0.183 159 G HA3 -0.006 3.962 3.960 0.013 0.000 0.183 159 G C 0.573 175.505 174.900 0.053 0.000 1.592 159 G CA 0.994 46.124 45.100 0.051 0.000 0.880 159 G HN 0.749 nan 8.290 nan 0.000 0.399 160 D N -0.003 120.440 120.400 0.071 0.000 2.368 160 D HA 0.146 4.794 4.640 0.013 0.000 0.218 160 D C 2.067 178.403 176.300 0.060 0.000 1.112 160 D CA -0.215 53.817 54.000 0.054 0.000 0.834 160 D CB -0.071 40.754 40.800 0.042 0.000 0.953 160 D HN 0.327 nan 8.370 nan 0.000 0.505 161 L N 0.510 121.787 121.223 0.090 0.000 2.051 161 L HA -0.126 4.221 4.340 0.013 0.000 0.214 161 L C 2.510 179.392 176.870 0.021 0.000 1.076 161 L CA 1.820 56.693 54.840 0.055 0.000 0.758 161 L CB -0.733 41.371 42.059 0.076 0.000 0.890 161 L HN 0.352 nan 8.230 nan 0.000 0.433 162 G N -1.008 107.808 108.800 0.027 0.000 2.422 162 G HA2 -0.223 3.745 3.960 0.013 0.000 0.218 162 G HA3 -0.223 3.745 3.960 0.013 0.000 0.218 162 G C 1.487 176.389 174.900 0.004 0.000 1.140 162 G CA 0.276 45.385 45.100 0.015 0.000 0.775 162 G HN 0.437 nan 8.290 nan 0.000 0.545 163 Q N -0.364 119.439 119.800 0.005 0.000 2.172 163 Q HA 0.136 4.484 4.340 0.013 0.000 0.200 163 Q C 2.515 178.504 176.000 -0.018 0.000 0.964 163 Q CA 0.542 56.342 55.803 -0.005 0.000 0.855 163 Q CB -0.140 28.597 28.738 -0.002 0.000 0.918 163 Q HN 0.432 nan 8.270 nan 0.000 0.444 164 L N -0.383 120.824 121.223 -0.026 0.000 2.095 164 L HA -0.118 4.229 4.340 0.013 0.000 0.204 164 L C 2.276 179.121 176.870 -0.041 0.000 1.080 164 L CA 0.587 55.396 54.840 -0.051 0.000 0.759 164 L CB -0.368 41.638 42.059 -0.088 0.000 0.914 164 L HN 0.077 nan 8.230 nan 0.000 0.439 165 V N 0.313 120.210 119.914 -0.029 0.000 2.343 165 V HA -0.293 3.834 4.120 0.013 0.000 0.247 165 V C 2.795 178.878 176.094 -0.018 0.000 1.051 165 V CA 1.787 64.074 62.300 -0.022 0.000 1.036 165 V CB -1.007 30.808 31.823 -0.012 0.000 0.654 165 V HN 0.465 nan 8.190 nan 0.000 0.451 166 A N 0.791 123.603 122.820 -0.014 0.000 1.851 166 A HA -0.151 4.176 4.320 0.013 0.000 0.216 166 A C 2.470 180.045 177.584 -0.016 0.000 1.195 166 A CA 2.245 54.275 52.037 -0.012 0.000 0.622 166 A CB -1.463 17.532 19.000 -0.008 0.000 0.831 166 A HN 0.522 nan 8.150 nan 0.000 0.444 167 G N -1.096 107.691 108.800 -0.020 0.000 2.446 167 G HA2 -0.316 3.651 3.960 0.013 0.000 0.217 167 G HA3 -0.316 3.651 3.960 0.013 0.000 0.217 167 G C 1.604 176.489 174.900 -0.024 0.000 1.168 167 G CA 1.461 46.547 45.100 -0.023 0.000 0.771 167 G HN 0.568 nan 8.290 nan 0.000 0.551 168 Q N 0.462 120.245 119.800 -0.029 0.000 2.077 168 Q HA -0.116 4.232 4.340 0.013 0.000 0.206 168 Q C 2.467 178.454 176.000 -0.021 0.000 0.989 168 Q CA 1.620 57.406 55.803 -0.028 0.000 0.853 168 Q CB -0.400 28.319 28.738 -0.032 0.000 0.907 168 Q HN 0.612 nan 8.270 nan 0.000 0.418 169 I N -0.575 119.984 120.570 -0.017 0.000 2.142 169 I HA -0.297 3.881 4.170 0.013 0.000 0.240 169 I C 2.043 178.153 176.117 -0.012 0.000 1.078 169 I CA 1.048 62.340 61.300 -0.013 0.000 1.343 169 I CB -0.402 37.592 38.000 -0.010 0.000 1.046 169 I HN 0.321 nan 8.210 nan 0.000 0.405 170 M N 0.538 120.131 119.600 -0.013 0.000 2.202 170 M HA -0.230 4.257 4.480 0.013 0.000 0.262 170 M C 2.217 178.510 176.300 -0.012 0.000 1.063 170 M CA 1.695 56.989 55.300 -0.011 0.000 1.097 170 M CB -1.187 31.406 32.600 -0.012 0.000 1.382 170 M HN 0.481 nan 8.290 nan 0.000 0.413 171 Q N -0.079 119.713 119.800 -0.015 0.000 2.403 171 Q HA 0.078 4.426 4.340 0.013 0.000 0.203 171 Q C 0.570 176.562 176.000 -0.013 0.000 0.932 171 Q CA 0.291 56.085 55.803 -0.015 0.000 0.945 171 Q CB -0.101 28.626 28.738 -0.018 0.000 1.045 171 Q HN 0.406 nan 8.270 nan 0.000 0.511 172 S N -0.132 115.560 115.700 -0.013 0.000 2.654 172 S HA 0.372 4.849 4.470 0.013 0.000 0.283 172 S C -2.030 172.564 174.600 -0.009 0.000 1.180 172 S CA -1.505 56.688 58.200 -0.011 0.000 1.021 172 S CB 1.426 64.619 63.200 -0.011 0.000 1.018 172 S HN -0.169 nan 8.310 nan 0.000 0.532 173 P HA -0.085 nan 4.420 nan 0.000 0.218 173 P C 1.326 178.622 177.300 -0.006 0.000 1.146 173 P CA 1.753 64.849 63.100 -0.006 0.000 0.820 173 P CB -0.187 31.509 31.700 -0.006 0.000 0.778 174 A N -0.237 122.579 122.820 -0.006 0.000 2.067 174 A HA 0.011 4.339 4.320 0.013 0.000 0.219 174 A C 2.087 179.668 177.584 -0.005 0.000 1.158 174 A CA 1.370 53.404 52.037 -0.005 0.000 0.661 174 A CB -1.584 17.412 19.000 -0.005 0.000 0.801 174 A HN 0.285 nan 8.150 nan 0.000 0.452 175 G N -0.916 107.880 108.800 -0.006 0.000 3.302 175 G HA2 0.210 4.178 3.960 0.013 0.000 0.220 175 G HA3 0.210 4.178 3.960 0.013 0.000 0.220 175 G C 0.464 175.360 174.900 -0.006 0.000 1.297 175 G CA 0.161 45.257 45.100 -0.007 0.000 1.213 175 G HN 0.618 nan 8.290 nan 0.000 0.508 176 Q N -0.334 119.463 119.800 -0.005 0.000 2.147 176 Q HA 0.131 4.478 4.340 0.013 0.000 0.287 176 Q C -0.794 175.204 176.000 -0.003 0.000 0.863 176 Q CA -0.125 55.675 55.803 -0.004 0.000 1.073 176 Q CB 1.306 30.042 28.738 -0.004 0.000 1.298 176 Q HN 0.283 nan 8.270 nan 0.000 0.411 177 T N -0.402 114.150 114.554 -0.003 0.000 2.909 177 T HA 0.161 4.519 4.350 0.013 0.000 0.299 177 T C 0.672 175.371 174.700 -0.002 0.000 1.073 177 T CA -0.733 61.365 62.100 -0.002 0.000 0.999 177 T CB 1.820 70.686 68.868 -0.002 0.000 1.098 177 T HN -0.045 nan 8.240 nan 0.000 0.477 178 Q N 0.730 120.529 119.800 -0.001 0.000 2.437 178 Q HA -0.078 4.270 4.340 0.013 0.000 0.210 178 Q C 1.272 177.272 176.000 -0.001 0.000 0.972 178 Q CA 1.298 57.100 55.803 -0.001 0.000 0.903 178 Q CB -0.047 28.691 28.738 -0.000 0.000 0.967 178 Q HN 0.586 nan 8.270 nan 0.000 0.486 179 Q N -0.476 119.324 119.800 -0.001 0.000 2.287 179 Q HA 0.124 4.472 4.340 0.013 0.000 0.201 179 Q C 2.120 178.120 176.000 -0.001 0.000 0.946 179 Q CA 1.272 57.074 55.803 -0.001 0.000 0.868 179 Q CB -0.591 28.146 28.738 -0.001 0.000 0.967 179 Q HN 0.424 nan 8.270 nan 0.000 0.516 180 G N 0.693 109.492 108.800 -0.002 0.000 2.453 180 G HA2 -0.301 3.666 3.960 0.013 0.000 0.215 180 G HA3 -0.301 3.666 3.960 0.013 0.000 0.215 180 G C 1.248 176.146 174.900 -0.003 0.000 1.201 180 G CA 0.799 45.897 45.100 -0.003 0.000 0.784 180 G HN 0.308 nan 8.290 nan 0.000 0.545 181 Q N 0.352 120.150 119.800 -0.003 0.000 2.135 181 Q HA -0.026 4.321 4.340 0.013 0.000 0.204 181 Q C 2.937 178.936 176.000 -0.002 0.000 0.981 181 Q CA 1.257 57.058 55.803 -0.003 0.000 0.856 181 Q CB -0.303 28.434 28.738 -0.003 0.000 0.902 181 Q HN 0.482 nan 8.270 nan 0.000 0.425 182 A N 0.628 123.447 122.820 -0.001 0.000 1.930 182 A HA -0.154 4.174 4.320 0.013 0.000 0.217 182 A C 2.014 179.598 177.584 0.000 0.000 1.175 182 A CA 0.961 52.998 52.037 0.000 0.000 0.627 182 A CB -0.425 18.575 19.000 0.001 0.000 0.815 182 A HN 0.258 nan 8.150 nan 0.000 0.443 183 L N -0.380 120.843 121.223 -0.000 0.000 2.027 183 L HA -0.054 4.294 4.340 0.013 0.000 0.206 183 L C 2.878 179.748 176.870 -0.001 0.000 1.074 183 L CA 1.984 56.824 54.840 -0.000 0.000 0.745 183 L CB -0.782 41.276 42.059 -0.001 0.000 0.898 183 L HN 0.361 nan 8.230 nan 0.000 0.433 184 A N -1.092 121.727 122.820 -0.002 0.000 2.019 184 A HA -0.114 4.213 4.320 0.013 0.000 0.219 184 A C 2.380 179.963 177.584 -0.002 0.000 1.164 184 A CA 1.648 53.683 52.037 -0.003 0.000 0.644 184 A CB -0.843 18.153 19.000 -0.005 0.000 0.805 184 A HN 0.470 nan 8.150 nan 0.000 0.449 185 A N -1.300 121.520 122.820 -0.000 0.000 1.930 185 A HA 0.008 4.335 4.320 0.013 0.000 0.215 185 A C 2.263 179.849 177.584 0.003 0.000 1.176 185 A CA 1.986 54.023 52.037 0.001 0.000 0.632 185 A CB -0.981 18.020 19.000 0.001 0.000 0.819 185 A HN 0.389 nan 8.150 nan 0.000 0.445 186 T N 0.276 114.832 114.554 0.003 0.000 2.777 186 T HA 0.022 4.379 4.350 0.013 0.000 0.266 186 T C 2.226 176.930 174.700 0.007 0.000 1.040 186 T CA 1.435 63.538 62.100 0.005 0.000 1.141 186 T CB -0.359 68.512 68.868 0.005 0.000 0.868 186 T HN 0.558 nan 8.240 nan 0.000 0.444 187 A N 2.212 125.035 122.820 0.005 0.000 1.858 187 A HA -0.136 4.191 4.320 0.013 0.000 0.216 187 A C 2.226 179.815 177.584 0.008 0.000 1.190 187 A CA 1.636 53.677 52.037 0.006 0.000 0.617 187 A CB -0.897 18.104 19.000 0.002 0.000 0.827 187 A HN 0.559 nan 8.150 nan 0.000 0.443 188 N N 0.203 118.906 118.700 0.005 0.000 2.272 188 N HA -0.125 4.623 4.740 0.013 0.000 0.185 188 N C 1.551 177.066 175.510 0.009 0.000 1.014 188 N CA 1.173 54.226 53.050 0.005 0.000 0.870 188 N CB -0.265 38.223 38.487 0.001 0.000 0.975 188 N HN 0.404 nan 8.380 nan 0.000 0.433 189 G N 0.442 109.248 108.800 0.010 0.000 2.956 189 G HA2 0.089 4.056 3.960 0.013 0.000 0.207 189 G HA3 0.089 4.056 3.960 0.013 0.000 0.207 189 G C 0.524 175.434 174.900 0.017 0.000 1.162 189 G CA -0.242 44.865 45.100 0.012 0.000 0.796 189 G HN 0.162 nan 8.290 nan 0.000 0.527 190 I N 1.674 122.256 120.570 0.020 0.000 2.371 190 I HA 0.194 4.371 4.170 0.013 0.000 0.290 190 I C -0.462 175.676 176.117 0.035 0.000 1.028 190 I CA -1.517 59.800 61.300 0.029 0.000 1.345 190 I CB 0.834 38.853 38.000 0.032 0.000 1.407 190 I HN -0.094 nan 8.210 nan 0.000 0.501 191 D N 3.553 123.977 120.400 0.040 0.000 2.424 191 D HA 0.027 4.675 4.640 0.013 0.000 0.244 191 D C 1.384 177.722 176.300 0.062 0.000 1.134 191 D CA 0.193 54.220 54.000 0.044 0.000 0.881 191 D CB 0.927 41.755 40.800 0.047 0.000 1.191 191 D HN 0.578 nan 8.370 nan 0.000 0.445 192 S N 1.903 117.633 115.700 0.048 0.000 2.442 192 S HA -0.201 4.277 4.470 0.013 0.000 0.236 192 S C 1.110 175.762 174.600 0.087 0.000 1.007 192 S CA 0.470 58.703 58.200 0.055 0.000 0.965 192 S CB -0.193 63.017 63.200 0.015 0.000 0.773 192 S HN 0.592 nan 8.310 nan 0.000 0.504 193 N N 1.072 119.821 118.700 0.083 0.000 2.279 193 N HA 0.043 4.790 4.740 0.013 0.000 0.226 193 N C -0.826 174.898 175.510 0.357 0.000 1.126 193 N CA -0.098 53.026 53.050 0.124 0.000 0.846 193 N CB -0.400 38.081 38.487 -0.010 0.000 1.050 193 N HN 0.129 nan 8.380 nan 0.000 0.502 194 T N 1.211 115.924 114.554 0.265 0.000 2.834 194 T HA 0.039 4.396 4.350 0.013 0.000 0.298 194 T C 0.174 174.984 174.700 0.184 0.000 0.966 194 T CA -0.148 62.063 62.100 0.185 0.000 1.141 194 T CB 1.263 70.193 68.868 0.104 0.000 0.905 194 T HN 0.160 nan 8.240 nan 0.000 0.535 195 K N 2.089 122.513 120.400 0.041 0.000 2.383 195 K HA 0.124 4.452 4.320 0.013 0.000 0.286 195 K C 1.065 177.574 176.600 -0.151 0.000 1.051 195 K CA 0.002 56.137 56.287 -0.252 0.000 0.974 195 K CB 0.428 32.756 32.500 -0.287 0.000 0.968 195 K HN 0.605 nan 8.250 nan 0.000 0.475 196 T N 1.585 116.033 114.554 -0.176 0.000 3.054 196 T HA 0.357 4.715 4.350 0.013 0.000 0.255 196 T C -0.827 173.822 174.700 -0.085 0.000 1.035 196 T CA 0.164 62.217 62.100 -0.078 0.000 0.941 196 T CB 0.180 69.035 68.868 -0.022 0.000 1.026 196 T HN 0.615 nan 8.240 nan 0.000 0.533 197 A N 0.673 123.410 122.820 -0.138 0.000 2.547 197 A HA 0.591 4.919 4.320 0.013 0.000 0.298 197 A C -1.665 175.876 177.584 -0.071 0.000 1.062 197 A CA -0.684 51.299 52.037 -0.090 0.000 0.748 197 A CB 0.824 19.772 19.000 -0.086 0.000 1.288 197 A HN 0.492 nan 8.150 nan 0.000 0.396 198 H N 1.107 120.098 119.070 -0.132 0.000 2.934 198 H HA 0.757 5.321 4.556 0.013 0.000 0.340 198 H C -1.858 173.416 175.328 -0.090 0.000 1.008 198 H CA -0.399 55.577 56.048 -0.120 0.000 1.317 198 H CB 1.064 30.763 29.762 -0.105 0.000 1.670 198 H HN 0.614 nan 8.280 nan 0.000 0.516 199 L N 4.896 125.812 121.223 -0.511 0.000 2.482 199 L HA 0.427 4.775 4.340 0.013 0.000 0.263 199 L C -1.313 175.290 176.870 -0.445 0.000 0.957 199 L CA -0.754 53.867 54.840 -0.366 0.000 0.836 199 L CB 2.039 43.952 42.059 -0.244 0.000 1.324 199 L HN 0.845 nan 8.230 nan 0.000 0.406 200 N N 1.278 119.790 118.700 -0.313 0.000 2.578 200 N HA 0.719 5.467 4.740 0.013 0.000 0.282 200 N C -1.071 174.374 175.510 -0.107 0.000 1.119 200 N CA -0.365 52.541 53.050 -0.239 0.000 0.948 200 N CB 2.212 40.578 38.487 -0.202 0.000 1.546 200 N HN 0.705 nan 8.380 nan 0.000 0.525 201 G N 0.770 109.517 108.800 -0.089 0.000 2.694 201 G HA2 0.518 4.485 3.960 0.013 0.000 0.290 201 G HA3 0.518 4.485 3.960 0.013 0.000 0.290 201 G C -1.529 173.522 174.900 0.252 0.000 1.386 201 G CA -0.777 44.402 45.100 0.132 0.000 0.872 201 G HN 0.525 nan 8.290 nan 0.000 0.475 202 N N 0.582 119.421 118.700 0.232 0.000 2.410 202 N HA 0.496 5.243 4.740 0.013 0.000 0.287 202 N C -1.375 174.187 175.510 0.086 0.000 1.044 202 N CA -0.439 52.673 53.050 0.102 0.000 0.881 202 N CB 2.543 41.135 38.487 0.175 0.000 1.405 202 N HN 0.455 nan 8.380 nan 0.000 0.490 203 Q N 1.195 120.883 119.800 -0.187 0.000 2.377 203 Q HA 0.456 4.803 4.340 0.013 0.000 0.279 203 Q C -2.003 173.820 176.000 -0.296 0.000 1.049 203 Q CA -0.478 55.201 55.803 -0.207 0.000 0.825 203 Q CB 1.641 30.091 28.738 -0.480 0.000 1.401 203 Q HN 0.445 nan 8.270 nan 0.000 0.404 204 W N 1.046 122.264 121.300 -0.137 0.000 2.438 204 W HA 0.807 5.474 4.660 0.012 0.000 0.324 204 W C 0.558 176.753 176.519 -0.540 0.000 1.119 204 W CA -0.219 56.948 57.345 -0.296 0.000 1.221 204 W CB 2.013 31.313 29.460 -0.268 0.000 1.253 204 W HN 0.694 nan 8.180 nan 0.000 0.555 205 G N 1.180 109.653 108.800 -0.545 0.000 2.569 205 G HA2 0.838 4.806 3.960 0.013 0.000 0.300 205 G HA3 0.838 4.806 3.960 0.013 0.000 0.300 205 G C -2.142 172.208 174.900 -0.916 0.000 1.269 205 G CA -0.724 44.055 45.100 -0.534 0.000 0.959 205 G HN 0.262 nan 8.290 nan 0.000 0.478 206 F N -0.930 119.022 119.950 0.004 0.000 2.613 206 F HA 0.837 5.371 4.527 0.013 0.000 0.310 206 F C 0.548 176.299 175.800 -0.082 0.000 1.085 206 F CA -0.428 57.519 58.000 -0.088 0.000 0.945 206 F CB 2.767 41.763 39.000 -0.008 0.000 1.298 206 F HN 0.887 nan 8.300 nan 0.000 0.455 207 G N 0.277 109.080 108.800 0.006 0.000 2.559 207 G HA2 0.516 4.484 3.960 0.013 0.000 0.291 207 G HA3 0.516 4.484 3.960 0.013 0.000 0.291 207 G C -2.424 172.536 174.900 0.101 0.000 1.424 207 G CA -0.935 44.196 45.100 0.053 0.000 0.786 207 G HN 0.770 nan 8.290 nan 0.000 0.485 208 W N 0.216 121.534 121.300 0.029 0.000 2.902 208 W HA 0.777 5.444 4.660 0.013 0.000 0.346 208 W C -0.873 175.659 176.519 0.023 0.000 1.139 208 W CA -1.368 56.032 57.345 0.093 0.000 1.139 208 W CB 1.117 30.695 29.460 0.197 0.000 1.439 208 W HN 0.894 nan 8.180 nan 0.000 0.558 209 N N 0.687 119.471 118.700 0.139 0.000 2.329 209 N HA 0.733 5.480 4.740 0.013 0.000 0.282 209 N C -1.776 173.872 175.510 0.230 0.000 1.198 209 N CA -0.811 52.177 53.050 -0.104 0.000 0.790 209 N CB 2.257 40.643 38.487 -0.168 0.000 1.579 209 N HN 0.757 nan 8.380 nan 0.000 0.475 210 A N 0.232 123.176 122.820 0.206 0.000 2.515 210 A HA 0.972 5.300 4.320 0.013 0.000 0.296 210 A C -0.640 177.076 177.584 0.220 0.000 1.094 210 A CA -0.441 51.793 52.037 0.329 0.000 0.718 210 A CB 1.552 20.875 19.000 0.539 0.000 1.307 210 A HN 1.027 nan 8.150 nan 0.000 0.408 211 G N -0.269 108.664 108.800 0.222 0.000 2.706 211 G HA2 0.596 4.563 3.960 0.013 0.000 0.297 211 G HA3 0.596 4.563 3.960 0.013 0.000 0.297 211 G C -1.449 173.542 174.900 0.150 0.000 1.403 211 G CA -0.435 44.762 45.100 0.162 0.000 0.954 211 G HN 0.667 nan 8.290 nan 0.000 0.500 212 I N 1.036 121.672 120.570 0.109 0.000 2.465 212 I HA 0.459 4.636 4.170 0.013 0.000 0.291 212 I C -1.002 175.093 176.117 -0.037 0.000 1.014 212 I CA -0.913 60.389 61.300 0.003 0.000 1.093 212 I CB 2.137 40.213 38.000 0.128 0.000 1.267 212 I HN 0.306 nan 8.210 nan 0.000 0.431 213 L N 7.427 128.558 121.223 -0.153 0.000 2.365 213 L HA 0.526 4.873 4.340 0.013 0.000 0.273 213 L C -1.719 175.021 176.870 -0.217 0.000 1.000 213 L CA -0.469 54.285 54.840 -0.143 0.000 0.819 213 L CB 1.626 43.592 42.059 -0.155 0.000 1.284 213 L HN 0.483 nan 8.230 nan 0.000 0.418 214 Y N 3.195 123.273 120.300 -0.371 0.000 2.346 214 Y HA 0.526 5.083 4.550 0.011 0.000 0.332 214 Y C -0.898 174.797 175.900 -0.341 0.000 0.985 214 Y CA -0.488 57.262 58.100 -0.582 0.000 1.112 214 Y CB 1.535 39.546 38.460 -0.747 0.000 1.170 214 Y HN 0.681 nan 8.280 nan 0.000 0.447 215 E N 6.706 126.358 120.200 -0.914 0.000 2.133 215 E HA 0.252 4.610 4.350 0.013 0.000 0.274 215 E C 0.172 176.343 176.600 -0.715 0.000 0.930 215 E CA -0.429 55.605 56.400 -0.612 0.000 0.770 215 E CB 1.683 31.137 29.700 -0.409 0.000 1.104 215 E HN 0.789 nan 8.360 nan 0.000 0.403 216 L N 1.912 122.902 121.223 -0.388 0.000 2.072 216 L HA -0.067 4.281 4.340 0.013 0.000 0.205 216 L C 0.529 177.294 176.870 -0.173 0.000 1.079 216 L CA 1.500 56.209 54.840 -0.219 0.000 0.752 216 L CB -0.673 41.386 42.059 -0.000 0.000 0.906 216 L HN 0.664 nan 8.230 nan 0.000 0.436 217 D N -3.536 116.776 120.400 -0.147 0.000 3.309 217 D HA 0.098 4.745 4.640 0.013 0.000 0.335 217 D C 0.272 176.499 176.300 -0.121 0.000 1.393 217 D CA -0.696 53.236 54.000 -0.114 0.000 0.963 217 D CB 0.661 41.426 40.800 -0.059 0.000 1.431 217 D HN -0.391 nan 8.370 nan 0.000 0.583 218 K N -1.166 119.177 120.400 -0.095 0.000 2.432 218 K HA 0.238 4.566 4.320 0.013 0.000 0.196 218 K C 0.505 177.061 176.600 -0.073 0.000 1.038 218 K CA 0.707 56.931 56.287 -0.105 0.000 0.986 218 K CB -0.006 32.436 32.500 -0.097 0.000 0.782 218 K HN 0.271 nan 8.250 nan 0.000 0.485 219 N N 0.108 118.795 118.700 -0.023 0.000 2.184 219 N HA 0.061 4.809 4.740 0.013 0.000 0.206 219 N C -0.852 174.727 175.510 0.115 0.000 1.151 219 N CA 0.110 53.197 53.050 0.061 0.000 0.878 219 N CB 0.595 39.109 38.487 0.045 0.000 1.014 219 N HN 0.056 nan 8.380 nan 0.000 0.512 220 N N 0.871 119.593 118.700 0.036 0.000 2.397 220 N HA 0.354 5.102 4.740 0.013 0.000 0.291 220 N C -0.860 174.593 175.510 -0.095 0.000 1.065 220 N CA -0.285 52.778 53.050 0.021 0.000 0.884 220 N CB 2.408 40.929 38.487 0.058 0.000 1.551 220 N HN -0.047 nan 8.380 nan 0.000 0.487 221 R N 1.225 121.589 120.500 -0.226 0.000 2.774 221 R HA 0.536 4.884 4.340 0.013 0.000 0.272 221 R C -1.463 174.477 176.300 -0.600 0.000 1.000 221 R CA -0.693 55.228 56.100 -0.298 0.000 0.906 221 R CB 1.972 32.111 30.300 -0.269 0.000 1.227 221 R HN 0.453 nan 8.270 nan 0.000 0.468 222 Y N -0.331 119.964 120.300 -0.009 0.000 2.553 222 Y HA 0.763 5.320 4.550 0.012 0.000 0.347 222 Y C -0.477 175.425 175.900 0.003 0.000 1.019 222 Y CA -0.739 57.378 58.100 0.028 0.000 1.032 222 Y CB 2.809 41.314 38.460 0.076 0.000 1.284 222 Y HN 0.769 nan 8.280 nan 0.000 0.466 223 A N 2.061 124.979 122.820 0.163 0.000 2.572 223 A HA 0.770 5.097 4.320 0.013 0.000 0.295 223 A C -2.519 175.154 177.584 0.148 0.000 1.072 223 A CA -0.597 51.504 52.037 0.107 0.000 0.691 223 A CB 1.736 20.755 19.000 0.033 0.000 1.291 223 A HN 0.601 nan 8.150 nan 0.000 0.404 224 L N 1.743 123.058 121.223 0.154 0.000 2.376 224 L HA 0.829 5.177 4.340 0.013 0.000 0.275 224 L C 0.031 177.024 176.870 0.204 0.000 0.987 224 L CA 0.310 55.274 54.840 0.207 0.000 0.828 224 L CB 1.880 44.081 42.059 0.236 0.000 1.249 224 L HN 1.015 nan 8.230 nan 0.000 0.409 225 T N 1.558 116.233 114.554 0.201 0.000 2.908 225 T HA 0.618 4.975 4.350 0.013 0.000 0.290 225 T C -1.191 173.570 174.700 0.102 0.000 1.034 225 T CA -0.595 61.583 62.100 0.129 0.000 1.010 225 T CB 1.562 70.446 68.868 0.026 0.000 1.068 225 T HN 0.513 nan 8.240 nan 0.000 0.481 226 Y N 1.150 121.341 120.300 -0.181 0.000 2.373 226 Y HA 0.710 5.267 4.550 0.013 0.000 0.336 226 Y C -0.675 174.900 175.900 -0.543 0.000 0.979 226 Y CA -1.255 56.524 58.100 -0.535 0.000 1.080 226 Y CB 1.803 39.924 38.460 -0.564 0.000 1.190 226 Y HN 0.939 nan 8.280 nan 0.000 0.446 227 R N 3.780 123.486 120.500 -1.323 0.000 2.393 227 R HA 0.540 4.887 4.340 0.013 0.000 0.315 227 R C -0.986 174.419 176.300 -1.491 0.000 0.952 227 R CA -0.407 55.059 56.100 -1.057 0.000 0.842 227 R CB 1.091 31.009 30.300 -0.637 0.000 1.163 227 R HN 0.730 nan 8.270 nan 0.000 0.450 228 S N 2.318 117.233 115.700 -1.309 0.000 2.617 228 S HA 0.180 4.658 4.470 0.013 0.000 0.269 228 S C -0.020 174.237 174.600 -0.571 0.000 1.292 228 S CA -0.734 56.852 58.200 -1.023 0.000 1.010 228 S CB 0.892 63.499 63.200 -0.989 0.000 0.944 228 S HN 0.746 nan 8.310 nan 0.000 0.536 229 E N 0.709 120.690 120.200 -0.364 0.000 2.415 229 E HA 0.269 4.627 4.350 0.013 0.000 0.262 229 E C -1.062 175.437 176.600 -0.167 0.000 1.038 229 E CA -0.441 55.814 56.400 -0.242 0.000 0.921 229 E CB 0.595 30.218 29.700 -0.128 0.000 0.950 229 E HN 0.521 nan 8.360 nan 0.000 0.438 230 V N 5.123 124.943 119.914 -0.156 0.000 2.555 230 V HA 0.133 4.261 4.120 0.013 0.000 0.302 230 V C 0.880 176.932 176.094 -0.071 0.000 1.038 230 V CA -0.907 61.325 62.300 -0.114 0.000 0.887 230 V CB 1.572 33.297 31.823 -0.162 0.000 0.991 230 V HN 0.715 nan 8.190 nan 0.000 0.434 231 K N 3.189 123.570 120.400 -0.032 0.000 1.975 231 K HA 0.080 4.407 4.320 0.013 0.000 0.224 231 K C 0.850 177.413 176.600 -0.062 0.000 1.038 231 K CA 0.960 57.241 56.287 -0.010 0.000 1.009 231 K CB -0.311 32.220 32.500 0.051 0.000 0.750 231 K HN 0.587 nan 8.250 nan 0.000 0.445 232 I N 2.867 123.361 120.570 -0.126 0.000 7.179 232 I HA -0.187 3.991 4.170 0.013 0.000 0.126 232 I C -1.252 174.734 176.117 -0.218 0.000 1.827 232 I CA 0.280 61.425 61.300 -0.259 0.000 2.067 232 I CB -1.837 35.979 38.000 -0.307 0.000 3.592 232 I HN 0.355 nan 8.210 nan 0.000 0.178 233 D N 4.619 124.943 120.400 -0.128 0.000 2.453 233 D HA 0.333 4.980 4.640 0.013 0.000 0.223 233 D C 0.729 177.003 176.300 -0.045 0.000 1.183 233 D CA -0.093 53.889 54.000 -0.029 0.000 0.933 233 D CB 0.299 41.113 40.800 0.023 0.000 1.038 233 D HN 0.170 nan 8.370 nan 0.000 0.513 234 F N 1.320 121.273 119.950 0.005 0.000 2.460 234 F HA -0.036 4.499 4.527 0.013 0.000 0.292 234 F C 1.520 177.328 175.800 0.012 0.000 1.280 234 F CA 0.464 58.462 58.000 -0.003 0.000 1.306 234 F CB 0.464 39.447 39.000 -0.028 0.000 1.316 234 F HN 0.083 nan 8.300 nan 0.000 0.523 235 K N 0.150 120.739 120.400 0.315 0.000 2.556 235 K HA 0.269 4.597 4.320 0.013 0.000 0.322 235 K C -0.812 175.868 176.600 0.133 0.000 1.420 235 K CA -0.139 56.247 56.287 0.165 0.000 1.044 235 K CB -0.085 32.489 32.500 0.125 0.000 1.427 235 K HN 0.752 nan 8.250 nan 0.000 0.509 268 L N 3.604 124.976 121.223 0.248 0.000 2.309 268 L HA 0.750 5.098 4.340 0.013 0.000 0.282 268 L C -0.540 176.378 176.870 0.081 0.000 1.036 268 L CA -0.042 54.909 54.840 0.186 0.000 0.806 268 L CB 1.199 43.435 42.059 0.295 0.000 1.220 268 L HN 0.662 nan 8.230 nan 0.000 0.429 269 N N 4.560 123.303 118.700 0.072 0.000 2.295 269 N HA 0.521 5.268 4.740 0.013 0.000 0.293 269 N C -1.602 173.883 175.510 -0.042 0.000 1.040 269 N CA -0.707 52.351 53.050 0.013 0.000 0.840 269 N CB 1.709 40.217 38.487 0.035 0.000 1.468 269 N HN 0.547 nan 8.380 nan 0.000 0.478 270 L N 3.569 124.710 121.223 -0.138 0.000 2.265 270 L HA 0.509 4.856 4.340 0.013 0.000 0.289 270 L C -2.292 174.365 176.870 -0.355 0.000 1.033 270 L CA -1.845 52.835 54.840 -0.266 0.000 0.814 270 L CB 0.958 42.873 42.059 -0.240 0.000 1.203 270 L HN 0.256 nan 8.230 nan 0.000 0.423 271 P HA 0.056 nan 4.420 nan 0.000 0.272 271 P C -0.777 176.215 177.300 -0.514 0.000 1.230 271 P CA -0.557 62.201 63.100 -0.571 0.000 0.788 271 P CB 0.442 31.532 31.700 -1.017 0.000 0.949 272 E N 1.993 121.947 120.200 -0.410 0.000 2.360 272 E HA 0.296 4.654 4.350 0.013 0.000 0.269 272 E C -0.610 175.710 176.600 -0.467 0.000 1.022 272 E CA -0.437 55.662 56.400 -0.502 0.000 0.887 272 E CB 0.528 30.008 29.700 -0.367 0.000 0.990 272 E HN 0.349 nan 8.360 nan 0.000 0.426 273 M N 4.159 123.402 119.600 -0.596 0.000 2.393 273 M HA 0.374 4.862 4.480 0.013 0.000 0.316 273 M C -1.849 174.276 176.300 -0.291 0.000 1.087 273 M CA -0.641 54.453 55.300 -0.345 0.000 0.937 273 M CB 1.468 33.871 32.600 -0.329 0.000 1.668 273 M HN 0.660 nan 8.290 nan 0.000 0.438 274 W N 3.137 124.450 121.300 0.022 0.000 2.761 274 W HA 0.557 5.224 4.660 0.012 0.000 0.340 274 W C -0.929 175.648 176.519 0.096 0.000 1.072 274 W CA -0.335 57.083 57.345 0.120 0.000 1.215 274 W CB 1.979 31.580 29.460 0.235 0.000 1.420 274 W HN 0.655 nan 8.180 nan 0.000 0.519 275 E N 1.779 122.185 120.200 0.344 0.000 2.352 275 E HA 0.461 4.818 4.350 0.013 0.000 0.280 275 E C -2.020 174.711 176.600 0.217 0.000 0.930 275 E CA -0.410 56.125 56.400 0.226 0.000 0.765 275 E CB 2.631 32.400 29.700 0.115 0.000 1.219 275 E HN 0.107 nan 8.360 nan 0.000 0.434 276 V N 2.568 122.599 119.914 0.195 0.000 2.604 276 V HA 0.643 4.771 4.120 0.013 0.000 0.305 276 V C -0.614 175.598 176.094 0.197 0.000 1.043 276 V CA -0.416 62.000 62.300 0.194 0.000 0.888 276 V CB 1.735 33.667 31.823 0.182 0.000 0.995 276 V HN 0.784 nan 8.190 nan 0.000 0.429 277 S N 2.036 117.851 115.700 0.191 0.000 2.607 277 S HA 0.974 5.452 4.470 0.013 0.000 0.273 277 S C -0.408 174.249 174.600 0.096 0.000 1.148 277 S CA -0.457 57.830 58.200 0.144 0.000 0.833 277 S CB 2.171 65.409 63.200 0.063 0.000 1.130 277 S HN 1.287 nan 8.310 nan 0.000 0.470 278 G N -0.373 108.312 108.800 -0.191 0.000 2.704 278 G HA2 0.624 4.592 3.960 0.013 0.000 0.293 278 G HA3 0.624 4.592 3.960 0.013 0.000 0.293 278 G C -2.335 172.116 174.900 -0.747 0.000 1.421 278 G CA -0.708 44.034 45.100 -0.598 0.000 0.870 278 G HN 0.911 nan 8.290 nan 0.000 0.492 279 Y N 1.110 120.969 120.300 -0.735 0.000 2.492 279 Y HA 0.658 5.216 4.550 0.013 0.000 0.346 279 Y C -1.225 174.518 175.900 -0.262 0.000 0.997 279 Y CA -1.166 56.694 58.100 -0.400 0.000 1.025 279 Y CB 2.197 40.505 38.460 -0.253 0.000 1.263 279 Y HN 0.442 nan 8.280 nan 0.000 0.454 280 N N 5.357 123.779 118.700 -0.464 0.000 2.519 280 N HA 0.173 4.921 4.740 0.013 0.000 0.286 280 N C -1.305 174.006 175.510 -0.332 0.000 1.079 280 N CA -0.769 52.146 53.050 -0.224 0.000 0.878 280 N CB 1.862 40.357 38.487 0.013 0.000 1.375 280 N HN 0.524 nan 8.380 nan 0.000 0.514 281 R N 2.752 123.144 120.500 -0.180 0.000 3.701 281 R HA 0.146 4.493 4.340 0.013 0.000 0.210 281 R C 0.657 176.983 176.300 0.043 0.000 1.598 281 R CA -0.151 55.926 56.100 -0.039 0.000 1.427 281 R CB -0.745 29.620 30.300 0.109 0.000 1.339 281 R HN 0.375 nan 8.270 nan 0.000 0.720 282 V N 0.408 120.358 119.914 0.061 0.000 2.867 282 V HA -0.164 3.964 4.120 0.013 0.000 0.260 282 V C 0.706 176.876 176.094 0.127 0.000 1.099 282 V CA 1.530 63.885 62.300 0.092 0.000 1.122 282 V CB -0.590 31.291 31.823 0.096 0.000 0.708 282 V HN 0.535 nan 8.190 nan 0.000 0.490 283 D N -3.102 117.405 120.400 0.179 0.000 2.663 283 D HA 0.290 4.937 4.640 0.013 0.000 0.233 283 D C -2.528 173.884 176.300 0.186 0.000 1.240 283 D CA -1.284 52.835 54.000 0.199 0.000 0.774 283 D CB 1.836 42.819 40.800 0.304 0.000 1.443 283 D HN -0.252 nan 8.370 nan 0.000 0.441 284 P HA -0.131 nan 4.420 nan 0.000 0.222 284 P C 0.599 177.956 177.300 0.095 0.000 1.142 284 P CA 1.251 64.388 63.100 0.062 0.000 0.788 284 P CB 0.265 31.990 31.700 0.041 0.000 0.767 285 Q N -3.360 116.563 119.800 0.204 0.000 2.402 285 Q HA 0.048 4.395 4.340 0.013 0.000 0.231 285 Q C 0.072 176.105 176.000 0.055 0.000 0.888 285 Q CA 0.635 56.531 55.803 0.155 0.000 0.938 285 Q CB 0.304 29.190 28.738 0.247 0.000 1.086 285 Q HN 0.340 nan 8.270 nan 0.000 0.543 286 W N 0.475 121.978 121.300 0.338 0.000 2.736 286 W HA 0.671 5.339 4.660 0.012 0.000 0.335 286 W C -0.547 176.092 176.519 0.200 0.000 1.059 286 W CA -0.643 56.868 57.345 0.277 0.000 1.226 286 W CB 1.493 31.049 29.460 0.161 0.000 1.416 286 W HN -0.134 nan 8.180 nan 0.000 0.505 287 A N 3.167 126.209 122.820 0.371 0.000 2.454 287 A HA 0.931 5.259 4.320 0.013 0.000 0.302 287 A C -1.535 176.093 177.584 0.075 0.000 1.079 287 A CA -0.769 51.335 52.037 0.112 0.000 0.731 287 A CB 1.286 20.333 19.000 0.079 0.000 1.299 287 A HN 0.641 nan 8.150 nan 0.000 0.413 288 I N 2.413 122.925 120.570 -0.097 0.000 2.582 288 I HA 0.440 4.618 4.170 0.013 0.000 0.292 288 I C -0.969 175.066 176.117 -0.136 0.000 1.066 288 I CA -0.616 60.639 61.300 -0.075 0.000 1.053 288 I CB 2.164 40.210 38.000 0.076 0.000 1.241 288 I HN 0.886 nan 8.210 nan 0.000 0.421 289 H N 5.026 124.059 119.070 -0.063 0.000 2.895 289 H HA 0.685 5.249 4.556 0.012 0.000 0.373 289 H C -1.832 173.436 175.328 -0.099 0.000 1.174 289 H CA -0.894 55.014 56.048 -0.234 0.000 1.144 289 H CB 1.899 31.654 29.762 -0.011 0.000 1.793 289 H HN 0.552 nan 8.280 nan 0.000 0.551 290 Y N -0.735 119.670 120.300 0.174 0.000 2.662 290 Y HA 0.573 5.130 4.550 0.013 0.000 0.334 290 Y C -1.144 174.843 175.900 0.145 0.000 1.185 290 Y CA -0.893 57.282 58.100 0.124 0.000 1.074 290 Y CB 1.052 39.565 38.460 0.087 0.000 1.330 290 Y HN 0.996 nan 8.280 nan 0.000 0.458 291 S N 1.298 117.184 115.700 0.310 0.000 2.615 291 S HA 0.836 5.314 4.470 0.013 0.000 0.269 291 S C -2.281 172.446 174.600 0.212 0.000 1.161 291 S CA -0.777 57.568 58.200 0.241 0.000 0.817 291 S CB 2.255 65.549 63.200 0.157 0.000 1.131 291 S HN 1.416 nan 8.310 nan 0.000 0.467 292 L N 0.641 121.982 121.223 0.196 0.000 2.464 292 L HA 0.950 5.298 4.340 0.013 0.000 0.266 292 L C -0.763 176.222 176.870 0.191 0.000 0.965 292 L CA -0.309 54.648 54.840 0.195 0.000 0.833 292 L CB 1.390 43.557 42.059 0.180 0.000 1.296 292 L HN 1.335 nan 8.230 nan 0.000 0.405 293 A N 3.746 126.686 122.820 0.199 0.000 2.423 293 A HA 0.801 5.129 4.320 0.013 0.000 0.304 293 A C -2.141 175.623 177.584 0.300 0.000 1.104 293 A CA -0.478 51.682 52.037 0.205 0.000 0.757 293 A CB 1.353 20.416 19.000 0.105 0.000 1.313 293 A HN 0.831 nan 8.150 nan 0.000 0.423 294 Y N 0.507 120.908 120.300 0.167 0.000 2.406 294 Y HA 0.626 5.184 4.550 0.012 0.000 0.340 294 Y C -0.588 175.399 175.900 0.145 0.000 0.975 294 Y CA -0.302 57.908 58.100 0.183 0.000 1.056 294 Y CB 2.173 40.754 38.460 0.201 0.000 1.210 294 Y HN 0.640 nan 8.280 nan 0.000 0.448 295 T N 3.828 118.107 114.554 -0.459 0.000 2.841 295 T HA 0.425 4.782 4.350 0.013 0.000 0.283 295 T C -1.002 173.288 174.700 -0.683 0.000 1.000 295 T CA -0.868 60.932 62.100 -0.499 0.000 0.977 295 T CB 1.409 70.107 68.868 -0.283 0.000 0.979 295 T HN 0.481 nan 8.240 nan 0.000 0.446 296 S N 2.481 117.858 115.700 -0.538 0.000 2.542 296 S HA 0.431 4.909 4.470 0.013 0.000 0.245 296 S C -0.800 173.732 174.600 -0.114 0.000 1.325 296 S CA -0.910 57.147 58.200 -0.240 0.000 1.176 296 S CB -0.031 63.133 63.200 -0.061 0.000 1.045 296 S HN 0.550 nan 8.310 nan 0.000 0.481 322 D N 0.460 120.956 120.400 0.159 0.000 2.567 322 D HA 0.856 5.503 4.640 0.013 0.000 0.275 322 D C -0.824 175.581 176.300 0.174 0.000 1.195 322 D CA -0.180 53.926 54.000 0.176 0.000 1.087 322 D CB 1.690 42.643 40.800 0.254 0.000 1.165 322 D HN 0.675 nan 8.370 nan 0.000 0.609 323 A N -0.423 122.503 122.820 0.176 0.000 2.611 323 A HA 0.462 4.789 4.320 0.013 0.000 0.302 323 A C -2.077 175.652 177.584 0.240 0.000 0.947 323 A CA -0.877 51.262 52.037 0.170 0.000 0.697 323 A CB -0.186 18.935 19.000 0.202 0.000 1.247 323 A HN 0.573 nan 8.150 nan 0.000 0.403 324 Y N 0.030 120.352 120.300 0.037 0.000 2.504 324 Y HA 0.894 5.451 4.550 0.012 0.000 0.344 324 Y C -0.725 175.133 175.900 -0.070 0.000 1.023 324 Y CA -0.889 57.245 58.100 0.057 0.000 1.020 324 Y CB 1.480 40.011 38.460 0.118 0.000 1.282 324 Y HN 0.946 nan 8.280 nan 0.000 0.454 325 R N 4.629 125.136 120.500 0.011 0.000 2.670 325 R HA 0.711 5.059 4.340 0.013 0.000 0.289 325 R C -2.059 174.260 176.300 0.033 0.000 0.965 325 R CA -0.943 55.059 56.100 -0.163 0.000 0.899 325 R CB 1.747 31.964 30.300 -0.139 0.000 1.173 325 R HN 0.910 nan 8.270 nan 0.000 0.456 326 I N 2.952 123.517 120.570 -0.009 0.000 2.499 326 I HA 0.602 4.779 4.170 0.013 0.000 0.288 326 I C -1.618 174.530 176.117 0.053 0.000 1.048 326 I CA -0.288 61.088 61.300 0.128 0.000 1.062 326 I CB 1.726 39.898 38.000 0.286 0.000 1.238 326 I HN 0.832 nan 8.210 nan 0.000 0.426 327 A N 7.816 130.683 122.820 0.077 0.000 2.475 327 A HA 0.852 5.180 4.320 0.013 0.000 0.301 327 A C -2.025 175.635 177.584 0.128 0.000 1.059 327 A CA -0.602 51.466 52.037 0.051 0.000 0.710 327 A CB 2.137 21.127 19.000 -0.017 0.000 1.288 327 A HN 0.730 nan 8.150 nan 0.000 0.408 328 L N 1.341 122.628 121.223 0.108 0.000 2.445 328 L HA 0.865 5.212 4.340 0.013 0.000 0.262 328 L C -0.153 176.744 176.870 0.045 0.000 0.974 328 L CA -0.108 54.802 54.840 0.115 0.000 0.822 328 L CB 2.238 44.359 42.059 0.104 0.000 1.339 328 L HN 1.171 nan 8.230 nan 0.000 0.409 329 G N 0.682 109.431 108.800 -0.085 0.000 2.645 329 G HA2 0.553 4.521 3.960 0.013 0.000 0.292 329 G HA3 0.553 4.521 3.960 0.013 0.000 0.292 329 G C -1.819 172.786 174.900 -0.491 0.000 1.415 329 G CA -0.323 44.663 45.100 -0.189 0.000 0.785 329 G HN 0.536 nan 8.290 nan 0.000 0.483 330 T N -0.875 113.557 114.554 -0.203 0.000 2.933 330 T HA 0.696 5.053 4.350 0.013 0.000 0.305 330 T C -1.134 173.712 174.700 0.244 0.000 1.092 330 T CA -0.250 61.839 62.100 -0.018 0.000 1.008 330 T CB 1.860 70.833 68.868 0.176 0.000 1.102 330 T HN 0.540 nan 8.240 nan 0.000 0.469 331 T N 4.054 118.786 114.554 0.296 0.000 2.812 331 T HA 0.436 4.794 4.350 0.013 0.000 0.282 331 T C -1.740 172.852 174.700 -0.180 0.000 0.990 331 T CA -0.359 61.769 62.100 0.047 0.000 0.960 331 T CB 0.634 69.439 68.868 -0.106 0.000 0.948 331 T HN 0.510 nan 8.240 nan 0.000 0.438 332 Y N 4.042 124.066 120.300 -0.459 0.000 2.491 332 Y HA 0.422 4.980 4.550 0.012 0.000 0.334 332 Y C -1.216 174.386 175.900 -0.498 0.000 0.969 332 Y CA -2.186 55.444 58.100 -0.782 0.000 1.241 332 Y CB 0.041 37.917 38.460 -0.973 0.000 1.105 332 Y HN 0.612 nan 8.280 nan 0.000 0.503 333 Y N 7.503 127.554 120.300 -0.415 0.000 2.568 333 Y HA 0.033 4.591 4.550 0.013 0.000 0.338 333 Y C 1.167 176.748 175.900 -0.532 0.000 1.245 333 Y CA -0.105 57.772 58.100 -0.373 0.000 1.667 333 Y CB -0.518 37.820 38.460 -0.203 0.000 1.568 333 Y HN 0.767 nan 8.280 nan 0.000 0.471 334 Y N 2.456 122.295 120.300 -0.768 0.000 2.014 334 Y HA -0.287 4.271 4.550 0.013 0.000 0.272 334 Y C 0.769 176.557 175.900 -0.187 0.000 1.164 334 Y CA 2.024 59.743 58.100 -0.635 0.000 1.114 334 Y CB 0.137 38.456 38.460 -0.235 0.000 0.961 334 Y HN 0.644 nan 8.280 nan 0.000 0.489 335 D N -3.943 116.398 120.400 -0.098 0.000 3.103 335 D HA 0.129 4.776 4.640 0.013 0.000 0.337 335 D C 0.337 176.608 176.300 -0.050 0.000 1.356 335 D CA -0.079 53.845 54.000 -0.128 0.000 0.951 335 D CB -0.156 40.553 40.800 -0.152 0.000 1.438 335 D HN -0.121 nan 8.370 nan 0.000 0.562 336 D N -1.104 119.258 120.400 -0.063 0.000 2.149 336 D HA -0.100 4.548 4.640 0.013 0.000 0.198 336 D C 1.236 177.432 176.300 -0.174 0.000 0.990 336 D CA 1.278 55.218 54.000 -0.101 0.000 0.839 336 D CB -0.014 40.733 40.800 -0.089 0.000 0.948 336 D HN 0.308 nan 8.370 nan 0.000 0.460 337 N N -1.104 117.490 118.700 -0.176 0.000 2.305 337 N HA -0.025 4.722 4.740 0.013 0.000 0.179 337 N C 0.030 175.183 175.510 -0.595 0.000 1.019 337 N CA 0.462 53.226 53.050 -0.477 0.000 0.869 337 N CB 0.166 38.410 38.487 -0.406 0.000 1.000 337 N HN 0.197 nan 8.380 nan 0.000 0.431 338 W N 1.013 122.266 121.300 -0.079 0.000 2.570 338 W HA 0.452 5.120 4.660 0.013 0.000 0.337 338 W C -0.279 175.943 176.519 -0.495 0.000 1.067 338 W CA -0.321 56.859 57.345 -0.274 0.000 1.229 338 W CB 1.405 30.736 29.460 -0.215 0.000 1.355 338 W HN -0.368 nan 8.180 nan 0.000 0.555 339 T N 2.671 116.889 114.554 -0.560 0.000 3.032 339 T HA 0.531 4.888 4.350 0.013 0.000 0.312 339 T C -1.425 172.782 174.700 -0.822 0.000 1.078 339 T CA -0.738 61.008 62.100 -0.592 0.000 1.028 339 T CB 0.733 69.409 68.868 -0.320 0.000 1.091 339 T HN 0.075 nan 8.240 nan 0.000 0.457 340 F N 2.511 122.405 119.950 -0.094 0.000 2.546 340 F HA 0.755 5.290 4.527 0.013 0.000 0.320 340 F C 0.588 176.382 175.800 -0.010 0.000 1.076 340 F CA -1.204 56.796 58.000 0.000 0.000 0.928 340 F CB 1.874 40.913 39.000 0.065 0.000 1.189 340 F HN 0.409 nan 8.300 nan 0.000 0.465 341 R N 0.080 120.704 120.500 0.207 0.000 2.808 341 R HA 0.932 5.279 4.340 0.013 0.000 0.272 341 R C -1.671 174.735 176.300 0.175 0.000 0.995 341 R CA -0.888 55.308 56.100 0.161 0.000 0.917 341 R CB 2.164 32.520 30.300 0.093 0.000 1.217 341 R HN 0.586 nan 8.270 nan 0.000 0.471 342 T N -0.254 114.405 114.554 0.174 0.000 2.868 342 T HA 0.771 5.129 4.350 0.013 0.000 0.306 342 T C -0.835 173.943 174.700 0.129 0.000 1.224 342 T CA -0.614 61.574 62.100 0.146 0.000 1.012 342 T CB 2.131 71.085 68.868 0.142 0.000 1.221 342 T HN 0.887 nan 8.240 nan 0.000 0.499 343 G N 0.143 109.012 108.800 0.115 0.000 2.660 343 G HA2 0.736 4.703 3.960 0.013 0.000 0.290 343 G HA3 0.736 4.703 3.960 0.013 0.000 0.290 343 G C -2.296 172.679 174.900 0.126 0.000 1.432 343 G CA -0.476 44.686 45.100 0.104 0.000 0.807 343 G HN 0.662 nan 8.290 nan 0.000 0.485 344 I N 0.011 120.655 120.570 0.123 0.000 2.722 344 I HA 0.756 4.933 4.170 0.013 0.000 0.292 344 I C -0.211 175.979 176.117 0.122 0.000 1.267 344 I CA -0.247 61.157 61.300 0.174 0.000 1.036 344 I CB 2.192 40.301 38.000 0.182 0.000 1.281 344 I HN 1.071 nan 8.210 nan 0.000 0.423 345 A N 5.016 127.913 122.820 0.128 0.000 2.587 345 A HA 0.909 5.237 4.320 0.013 0.000 0.293 345 A C -2.016 175.521 177.584 -0.078 0.000 1.087 345 A CA -0.499 51.495 52.037 -0.071 0.000 0.692 345 A CB 1.608 20.327 19.000 -0.468 0.000 1.291 345 A HN 0.589 nan 8.150 nan 0.000 0.407 346 F N 1.783 121.496 119.950 -0.394 0.000 2.588 346 F HA 0.595 5.129 4.527 0.012 0.000 0.314 346 F C -1.944 173.598 175.800 -0.429 0.000 1.134 346 F CA -1.317 56.321 58.000 -0.605 0.000 0.961 346 F CB 2.100 40.602 39.000 -0.829 0.000 1.239 346 F HN 0.602 nan 8.300 nan 0.000 0.448 347 D N 4.008 123.835 120.400 -0.955 0.000 2.620 347 D HA 0.204 4.851 4.640 0.013 0.000 0.252 347 D C -1.211 174.447 176.300 -1.069 0.000 1.207 347 D CA -0.489 52.989 54.000 -0.870 0.000 0.884 347 D CB 1.658 42.266 40.800 -0.321 0.000 1.262 347 D HN 0.426 nan 8.370 nan 0.000 0.552 348 D N 1.377 121.028 120.400 -1.249 0.000 2.348 348 D HA 0.058 4.705 4.640 0.013 0.000 0.253 348 D C -0.140 175.970 176.300 -0.316 0.000 1.161 348 D CA -0.052 53.496 54.000 -0.753 0.000 0.876 348 D CB 1.191 41.653 40.800 -0.565 0.000 1.160 348 D HN 0.263 nan 8.370 nan 0.000 0.459 349 S N 3.862 119.448 115.700 -0.189 0.000 2.573 349 S HA -0.016 4.462 4.470 0.013 0.000 0.297 349 S C -1.574 172.952 174.600 -0.124 0.000 1.280 349 S CA -0.817 57.302 58.200 -0.135 0.000 1.061 349 S CB 0.798 63.940 63.200 -0.096 0.000 0.812 349 S HN 0.411 nan 8.310 nan 0.000 0.500 350 P HA 0.081 nan 4.420 nan 0.000 0.220 350 P C -0.351 176.744 177.300 -0.341 0.000 1.154 350 P CA 0.181 63.105 63.100 -0.294 0.000 0.830 350 P CB 0.052 31.333 31.700 -0.699 0.000 0.803 351 V N 1.906 121.600 119.914 -0.366 0.000 2.614 351 V HA 0.123 4.250 4.120 0.013 0.000 0.291 351 V C -1.624 174.391 176.094 -0.132 0.000 1.049 351 V CA -1.446 60.697 62.300 -0.262 0.000 1.038 351 V CB -0.110 31.561 31.823 -0.255 0.000 0.980 351 V HN 0.022 nan 8.190 nan 0.000 0.481 352 P HA 0.034 nan 4.420 nan 0.000 0.304 352 P C 0.482 177.769 177.300 -0.022 0.000 1.332 352 P CA 0.329 63.409 63.100 -0.033 0.000 0.807 352 P CB 0.384 32.074 31.700 -0.017 0.000 1.545 353 A N -1.132 121.688 122.820 -0.000 0.000 2.348 353 A HA 0.055 4.383 4.320 0.013 0.000 0.224 353 A C 0.907 178.500 177.584 0.016 0.000 1.227 353 A CA 0.448 52.492 52.037 0.011 0.000 0.885 353 A CB -0.510 18.503 19.000 0.022 0.000 0.933 353 A HN 0.514 nan 8.150 nan 0.000 0.506 354 Q N -2.187 117.619 119.800 0.011 0.000 2.089 354 Q HA 0.223 4.571 4.340 0.013 0.000 0.227 354 Q C 0.375 176.384 176.000 0.015 0.000 0.774 354 Q CA 0.538 56.354 55.803 0.021 0.000 0.960 354 Q CB -1.031 27.721 28.738 0.023 0.000 1.179 354 Q HN 0.483 nan 8.270 nan 0.000 0.460 355 N N 1.098 119.794 118.700 -0.006 0.000 2.280 355 N HA 0.095 4.842 4.740 0.013 0.000 0.192 355 N C -0.386 175.102 175.510 -0.037 0.000 1.109 355 N CA -0.344 52.694 53.050 -0.020 0.000 0.855 355 N CB 0.441 38.905 38.487 -0.037 0.000 0.974 355 N HN 0.256 nan 8.380 nan 0.000 0.482 356 R N 1.283 121.765 120.500 -0.030 0.000 2.643 356 R HA 0.236 4.584 4.340 0.013 0.000 0.270 356 R C -0.217 176.066 176.300 -0.028 0.000 1.061 356 R CA -0.099 55.975 56.100 -0.043 0.000 1.107 356 R CB 0.477 30.761 30.300 -0.027 0.000 0.999 356 R HN -0.127 nan 8.270 nan 0.000 0.460 357 S N 0.844 116.510 115.700 -0.056 0.000 2.569 357 S HA 0.308 4.786 4.470 0.013 0.000 0.280 357 S C 0.606 175.135 174.600 -0.118 0.000 1.111 357 S CA -0.997 57.158 58.200 -0.074 0.000 0.887 357 S CB 1.233 64.395 63.200 -0.064 0.000 1.095 357 S HN 0.709 nan 8.310 nan 0.000 0.476 358 I N -0.341 120.094 120.570 -0.224 0.000 3.111 358 I HA 0.195 4.373 4.170 0.013 0.000 0.272 358 I C 1.995 178.093 176.117 -0.032 0.000 1.268 358 I CA 0.830 61.999 61.300 -0.219 0.000 1.467 358 I CB -0.767 36.896 38.000 -0.561 0.000 1.087 358 I HN 0.604 nan 8.210 nan 0.000 0.467 359 S N 0.825 116.502 115.700 -0.039 0.000 2.395 359 S HA 0.242 4.719 4.470 0.013 0.000 0.225 359 S C 1.076 175.670 174.600 -0.009 0.000 1.027 359 S CA 0.449 58.673 58.200 0.041 0.000 0.965 359 S CB -0.286 62.914 63.200 0.001 0.000 0.812 359 S HN 0.438 nan 8.310 nan 0.000 0.482 360 I N 2.730 123.271 120.570 -0.047 0.000 2.442 360 I HA 0.315 4.492 4.170 0.013 0.000 0.279 360 I C -2.658 173.413 176.117 -0.076 0.000 1.081 360 I CA -2.314 58.948 61.300 -0.063 0.000 1.197 360 I CB 1.447 39.402 38.000 -0.075 0.000 1.394 360 I HN -0.007 nan 8.210 nan 0.000 0.488 361 P HA 0.026 nan 4.420 nan 0.000 0.256 361 P C -0.897 176.353 177.300 -0.082 0.000 1.189 361 P CA 0.539 63.590 63.100 -0.082 0.000 0.808 361 P CB 0.141 31.784 31.700 -0.095 0.000 0.793 362 D N 2.461 122.812 120.400 -0.082 0.000 2.369 362 D HA 0.191 4.838 4.640 0.013 0.000 0.212 362 D C -1.247 175.003 176.300 -0.084 0.000 1.326 362 D CA -0.465 53.482 54.000 -0.089 0.000 0.933 362 D CB 0.743 41.470 40.800 -0.122 0.000 1.516 362 D HN 0.164 nan 8.370 nan 0.000 0.557 363 Q N 2.216 121.979 119.800 -0.060 0.000 2.648 363 Q HA 0.390 4.737 4.340 0.013 0.000 0.300 363 Q C -1.226 174.761 176.000 -0.022 0.000 0.954 363 Q CA -0.767 55.013 55.803 -0.040 0.000 0.757 363 Q CB 0.464 29.194 28.738 -0.013 0.000 1.482 363 Q HN 0.207 nan 8.270 nan 0.000 0.437 364 D N 1.544 121.949 120.400 0.008 0.000 2.662 364 D HA 0.073 4.721 4.640 0.013 0.000 0.233 364 D C -0.333 176.046 176.300 0.131 0.000 1.129 364 D CA 0.828 54.855 54.000 0.045 0.000 0.851 364 D CB 0.335 41.281 40.800 0.243 0.000 1.152 364 D HN 0.265 nan 8.370 nan 0.000 0.507 365 R N 1.264 121.819 120.500 0.093 0.000 2.832 365 R HA 0.675 5.023 4.340 0.013 0.000 0.271 365 R C -0.650 175.862 176.300 0.354 0.000 0.996 365 R CA -0.793 55.426 56.100 0.199 0.000 0.977 365 R CB 1.476 31.841 30.300 0.108 0.000 1.168 365 R HN 0.270 nan 8.270 nan 0.000 0.482 366 F N 0.421 120.603 119.950 0.387 0.000 2.565 366 F HA 0.446 4.980 4.527 0.013 0.000 0.313 366 F C -1.129 174.872 175.800 0.335 0.000 1.091 366 F CA -0.336 57.955 58.000 0.485 0.000 0.915 366 F CB 1.589 40.892 39.000 0.506 0.000 1.208 366 F HN 0.341 nan 8.300 nan 0.000 0.453 367 W N 5.270 126.671 121.300 0.167 0.000 2.702 367 W HA 0.693 5.361 4.660 0.013 0.000 0.331 367 W C -1.463 175.089 176.519 0.056 0.000 1.049 367 W CA -1.075 56.284 57.345 0.024 0.000 1.230 367 W CB 1.525 30.995 29.460 0.017 0.000 1.408 367 W HN 0.206 nan 8.180 nan 0.000 0.492 368 L N 3.064 124.409 121.223 0.204 0.000 2.376 368 L HA 0.808 5.155 4.340 0.013 0.000 0.275 368 L C -0.551 176.413 176.870 0.157 0.000 0.987 368 L CA -0.084 54.853 54.840 0.161 0.000 0.828 368 L CB 1.361 43.485 42.059 0.108 0.000 1.249 368 L HN 0.294 nan 8.230 nan 0.000 0.409 369 S N 3.008 118.805 115.700 0.161 0.000 2.667 369 S HA 1.034 5.512 4.470 0.013 0.000 0.292 369 S C -1.027 173.655 174.600 0.136 0.000 1.126 369 S CA -0.308 57.980 58.200 0.146 0.000 0.881 369 S CB 1.924 65.195 63.200 0.119 0.000 1.132 369 S HN 1.026 nan 8.310 nan 0.000 0.492 370 A N 0.092 122.993 122.820 0.134 0.000 2.594 370 A HA 0.926 5.253 4.320 0.013 0.000 0.296 370 A C -0.479 177.185 177.584 0.133 0.000 1.061 370 A CA -0.251 51.870 52.037 0.140 0.000 0.689 370 A CB 1.378 20.467 19.000 0.149 0.000 1.280 370 A HN 1.364 nan 8.150 nan 0.000 0.406 371 G N -0.884 108.005 108.800 0.148 0.000 2.576 371 G HA2 0.790 4.758 3.960 0.013 0.000 0.290 371 G HA3 0.790 4.758 3.960 0.013 0.000 0.290 371 G C -0.966 174.050 174.900 0.193 0.000 1.442 371 G CA 0.351 45.534 45.100 0.138 0.000 0.792 371 G HN 1.708 nan 8.290 nan 0.000 0.491 372 T N -1.345 113.311 114.554 0.170 0.000 2.894 372 T HA 0.742 5.100 4.350 0.013 0.000 0.309 372 T C -1.228 173.509 174.700 0.061 0.000 1.208 372 T CA -0.258 61.936 62.100 0.157 0.000 1.016 372 T CB 2.036 71.140 68.868 0.394 0.000 1.192 372 T HN 0.698 nan 8.240 nan 0.000 0.491 373 T N 3.402 117.924 114.554 -0.054 0.000 2.841 373 T HA 0.508 4.866 4.350 0.013 0.000 0.285 373 T C -1.877 172.718 174.700 -0.176 0.000 0.991 373 T CA -0.396 61.655 62.100 -0.081 0.000 0.966 373 T CB 0.876 69.673 68.868 -0.119 0.000 0.962 373 T HN 0.546 nan 8.240 nan 0.000 0.438 374 Y N 2.670 122.735 120.300 -0.393 0.000 2.335 374 Y HA 0.642 5.200 4.550 0.013 0.000 0.338 374 Y C -0.522 174.983 175.900 -0.660 0.000 0.977 374 Y CA -1.455 56.179 58.100 -0.777 0.000 1.114 374 Y CB 0.923 38.803 38.460 -0.967 0.000 1.182 374 Y HN 0.742 nan 8.280 nan 0.000 0.463 375 A N 6.488 128.519 122.820 -1.316 0.000 2.253 375 A HA 0.389 4.717 4.320 0.013 0.000 0.316 375 A C -0.174 176.718 177.584 -1.153 0.000 1.327 375 A CA -0.545 50.951 52.037 -0.902 0.000 0.917 375 A CB -0.366 18.319 19.000 -0.525 0.000 1.162 375 A HN 0.904 nan 8.150 nan 0.000 0.535 376 F N 1.807 121.412 119.950 -0.575 0.000 2.171 376 F HA -0.140 4.395 4.527 0.012 0.000 0.300 376 F C 1.579 177.244 175.800 -0.226 0.000 1.090 376 F CA 2.102 59.910 58.000 -0.321 0.000 1.293 376 F CB -0.165 38.814 39.000 -0.035 0.000 1.013 376 F HN 0.796 nan 8.300 nan 0.000 0.486 377 N N -1.394 117.286 118.700 -0.033 0.000 2.783 377 N HA 0.187 4.934 4.740 0.013 0.000 0.199 377 N C -0.105 175.342 175.510 -0.104 0.000 1.727 377 N CA -0.555 52.462 53.050 -0.055 0.000 1.244 377 N CB 0.265 38.757 38.487 0.007 0.000 2.281 377 N HN -0.209 nan 8.380 nan 0.000 0.554 378 K N -0.932 119.415 120.400 -0.089 0.000 2.483 378 K HA 0.401 4.729 4.320 0.013 0.000 0.206 378 K C -0.724 175.787 176.600 -0.147 0.000 1.086 378 K CA -0.027 56.192 56.287 -0.114 0.000 1.052 378 K CB 0.921 33.364 32.500 -0.095 0.000 0.904 378 K HN 0.338 nan 8.250 nan 0.000 0.557 379 D N -0.031 120.260 120.400 -0.182 0.000 2.502 379 D HA 0.137 4.784 4.640 0.013 0.000 0.232 379 D C -0.141 175.929 176.300 -0.382 0.000 1.137 379 D CA 0.134 53.911 54.000 -0.373 0.000 0.827 379 D CB 1.222 41.693 40.800 -0.548 0.000 1.141 379 D HN 0.098 nan 8.370 nan 0.000 0.517 380 A N 1.209 123.978 122.820 -0.085 0.000 2.356 380 A HA 0.666 4.993 4.320 0.013 0.000 0.310 380 A C -0.340 177.398 177.584 0.257 0.000 1.075 380 A CA -0.457 51.673 52.037 0.155 0.000 0.746 380 A CB 1.650 20.862 19.000 0.354 0.000 1.221 380 A HN 0.015 nan 8.150 nan 0.000 0.443 381 S N 0.464 116.311 115.700 0.245 0.000 2.547 381 S HA 0.693 5.170 4.470 0.013 0.000 0.270 381 S C -1.435 173.338 174.600 0.289 0.000 1.150 381 S CA -0.583 57.714 58.200 0.162 0.000 0.850 381 S CB 1.277 64.441 63.200 -0.059 0.000 1.118 381 S HN 1.908 nan 8.310 nan 0.000 0.461 382 V N 1.618 121.679 119.914 0.244 0.000 2.604 382 V HA 0.629 4.757 4.120 0.013 0.000 0.305 382 V C -1.665 174.506 176.094 0.129 0.000 1.043 382 V CA -0.472 62.003 62.300 0.291 0.000 0.888 382 V CB 1.743 33.804 31.823 0.397 0.000 0.995 382 V HN 1.032 nan 8.190 nan 0.000 0.429 383 D N 4.791 125.258 120.400 0.112 0.000 2.278 383 D HA 0.546 5.194 4.640 0.013 0.000 0.245 383 D C -0.845 175.484 176.300 0.049 0.000 1.052 383 D CA -0.021 54.011 54.000 0.053 0.000 0.834 383 D CB 2.238 43.046 40.800 0.014 0.000 1.194 383 D HN 0.357 nan 8.370 nan 0.000 0.481 384 V N 1.188 121.135 119.914 0.056 0.000 2.531 384 V HA 0.783 4.910 4.120 0.013 0.000 0.301 384 V C 0.422 176.531 176.094 0.026 0.000 1.034 384 V CA -0.637 61.686 62.300 0.039 0.000 0.865 384 V CB 1.996 33.920 31.823 0.170 0.000 0.995 384 V HN 0.652 nan 8.190 nan 0.000 0.424 385 G N 3.043 111.805 108.800 -0.064 0.000 2.638 385 G HA2 0.713 4.680 3.960 0.013 0.000 0.302 385 G HA3 0.713 4.680 3.960 0.013 0.000 0.302 385 G C -1.731 173.194 174.900 0.042 0.000 1.365 385 G CA -0.539 44.556 45.100 -0.008 0.000 0.987 385 G HN 0.550 nan 8.290 nan 0.000 0.495 386 V N 0.260 120.259 119.914 0.141 0.000 2.876 386 V HA 0.848 4.975 4.120 0.013 0.000 0.312 386 V C -0.242 175.984 176.094 0.219 0.000 1.085 386 V CA -0.789 61.659 62.300 0.246 0.000 0.945 386 V CB 2.066 34.087 31.823 0.330 0.000 1.017 386 V HN 0.881 nan 8.190 nan 0.000 0.428 387 S N 2.416 118.258 115.700 0.237 0.000 2.546 387 S HA 0.653 5.130 4.470 0.013 0.000 0.272 387 S C -2.018 172.562 174.600 -0.034 0.000 1.140 387 S CA -0.433 57.841 58.200 0.123 0.000 0.920 387 S CB 1.325 64.577 63.200 0.086 0.000 1.083 387 S HN 0.743 nan 8.310 nan 0.000 0.476 388 Y N 5.420 125.479 120.300 -0.401 0.000 2.335 388 Y HA 0.729 5.286 4.550 0.013 0.000 0.338 388 Y C -0.802 174.705 175.900 -0.655 0.000 0.977 388 Y CA -0.765 56.765 58.100 -0.951 0.000 1.114 388 Y CB 1.117 38.736 38.460 -1.401 0.000 1.182 388 Y HN 0.654 nan 8.280 nan 0.000 0.463 389 M N 7.176 125.981 119.600 -1.324 0.000 2.393 389 M HA 0.388 4.875 4.480 0.013 0.000 0.316 389 M C -1.371 174.296 176.300 -1.056 0.000 1.087 389 M CA -0.645 54.012 55.300 -1.071 0.000 0.937 389 M CB 2.218 34.218 32.600 -1.000 0.000 1.668 389 M HN 0.817 nan 8.290 nan 0.000 0.438 390 H N 0.141 118.801 119.070 -0.683 0.000 2.689 390 H HA 0.739 5.302 4.556 0.013 0.000 0.346 390 H C -0.488 174.755 175.328 -0.142 0.000 1.037 390 H CA -1.314 54.483 56.048 -0.419 0.000 1.234 390 H CB 1.244 30.840 29.762 -0.278 0.000 1.572 390 H HN 0.816 nan 8.280 nan 0.000 0.524 391 G N 1.570 110.359 108.800 -0.020 0.000 2.547 391 G HA2 0.216 4.184 3.960 0.013 0.000 0.291 391 G HA3 0.216 4.184 3.960 0.013 0.000 0.291 391 G C -0.594 174.290 174.900 -0.027 0.000 1.211 391 G CA -0.684 44.410 45.100 -0.009 0.000 0.950 391 G HN 0.665 nan 8.290 nan 0.000 0.504 392 Q N -0.223 119.582 119.800 0.008 0.000 2.256 392 Q HA 0.426 4.774 4.340 0.013 0.000 0.254 392 Q C -0.073 175.927 176.000 0.001 0.000 0.916 392 Q CA -0.214 55.591 55.803 0.004 0.000 0.932 392 Q CB 0.974 29.743 28.738 0.052 0.000 1.207 392 Q HN 0.311 nan 8.270 nan 0.000 0.426 393 S N 3.197 118.894 115.700 -0.004 0.000 2.481 393 S HA 0.363 4.840 4.470 0.013 0.000 0.282 393 S C -0.379 174.234 174.600 0.022 0.000 1.243 393 S CA -0.353 57.853 58.200 0.010 0.000 1.078 393 S CB -0.301 62.905 63.200 0.010 0.000 0.916 393 S HN 0.534 nan 8.310 nan 0.000 0.495 394 V N 1.629 121.560 119.914 0.029 0.000 2.864 394 V HA 0.636 4.763 4.120 0.013 0.000 0.314 394 V C -0.630 175.499 176.094 0.058 0.000 1.073 394 V CA -1.307 61.015 62.300 0.038 0.000 0.956 394 V CB 1.576 33.416 31.823 0.029 0.000 1.023 394 V HN 0.636 nan 8.190 nan 0.000 0.435 395 K N 2.893 123.331 120.400 0.064 0.000 2.211 395 K HA 0.687 5.015 4.320 0.013 0.000 0.275 395 K C -1.349 175.314 176.600 0.106 0.000 1.024 395 K CA -0.385 55.956 56.287 0.089 0.000 0.887 395 K CB 1.555 34.096 32.500 0.068 0.000 1.084 395 K HN 0.573 nan 8.250 nan 0.000 0.463 396 I N 2.309 122.983 120.570 0.174 0.000 2.493 396 I HA 0.187 4.365 4.170 0.013 0.000 0.298 396 I C -0.434 175.845 176.117 0.271 0.000 0.998 396 I CA -0.566 60.854 61.300 0.201 0.000 1.137 396 I CB 1.533 39.652 38.000 0.198 0.000 1.310 396 I HN 0.440 nan 8.210 nan 0.000 0.445 397 N N 3.735 122.553 118.700 0.197 0.000 2.841 397 N HA 0.253 5.001 4.740 0.013 0.000 0.257 397 N C -0.969 174.651 175.510 0.183 0.000 1.396 397 N CA -0.481 52.666 53.050 0.162 0.000 0.823 397 N CB 0.834 39.369 38.487 0.080 0.000 1.162 397 N HN 0.560 nan 8.380 nan 0.000 0.503 398 E N 0.552 120.947 120.200 0.326 0.000 2.179 398 E HA 0.571 4.928 4.350 0.013 0.000 0.275 398 E C 0.911 177.698 176.600 0.312 0.000 0.945 398 E CA -0.518 56.059 56.400 0.295 0.000 0.792 398 E CB 0.935 30.822 29.700 0.312 0.000 1.125 398 E HN 0.492 nan 8.360 nan 0.000 0.397 399 G N 4.935 113.848 108.800 0.189 0.000 2.594 399 G HA2 -0.277 3.690 3.960 0.013 0.000 0.297 399 G HA3 -0.277 3.690 3.960 0.013 0.000 0.297 399 G C -1.429 173.469 174.900 -0.004 0.000 1.273 399 G CA 0.097 45.276 45.100 0.131 0.000 0.974 399 G HN 0.667 nan 8.290 nan 0.000 0.552 400 P HA 0.224 nan 4.420 nan 0.000 0.257 400 P C -0.259 176.714 177.300 -0.545 0.000 1.281 400 P CA 0.508 63.373 63.100 -0.392 0.000 0.826 400 P CB -0.007 31.403 31.700 -0.484 0.000 1.237 401 Y N 0.088 120.297 120.300 -0.153 0.000 2.519 401 Y HA 0.554 5.112 4.550 0.013 0.000 0.324 401 Y C 0.945 176.586 175.900 -0.432 0.000 1.214 401 Y CA -0.640 57.218 58.100 -0.402 0.000 1.260 401 Y CB 1.048 39.068 38.460 -0.733 0.000 1.311 401 Y HN -0.221 nan 8.280 nan 0.000 0.505 402 Q N 1.404 120.922 119.800 -0.471 0.000 2.309 402 Q HA 0.393 4.741 4.340 0.013 0.000 0.254 402 Q C -1.821 173.974 176.000 -0.340 0.000 0.938 402 Q CA -0.375 55.270 55.803 -0.264 0.000 0.789 402 Q CB 1.454 30.120 28.738 -0.119 0.000 1.313 402 Q HN 0.506 nan 8.270 nan 0.000 0.438 403 F N 0.211 120.210 119.950 0.082 0.000 2.585 403 F HA 0.615 5.150 4.527 0.013 0.000 0.350 403 F C 0.225 176.062 175.800 0.061 0.000 1.074 403 F CA -1.167 56.879 58.000 0.078 0.000 1.032 403 F CB 1.097 40.151 39.000 0.089 0.000 1.330 403 F HN 0.298 nan 8.300 nan 0.000 0.495 404 E N 0.032 120.407 120.200 0.292 0.000 2.265 404 E HA 0.429 4.787 4.350 0.013 0.000 0.262 404 E C -1.640 175.045 176.600 0.141 0.000 0.889 404 E CA -0.366 56.133 56.400 0.165 0.000 0.789 404 E CB 1.655 31.425 29.700 0.116 0.000 1.221 404 E HN 0.504 nan 8.360 nan 0.000 0.414 405 S N 3.798 119.554 115.700 0.094 0.000 2.498 405 S HA 0.424 4.902 4.470 0.013 0.000 0.317 405 S C -1.224 173.391 174.600 0.025 0.000 1.090 405 S CA -0.707 57.524 58.200 0.051 0.000 1.089 405 S CB 0.647 63.859 63.200 0.021 0.000 0.997 405 S HN 0.529 nan 8.310 nan 0.000 0.470 406 E N 2.813 123.022 120.200 0.015 0.000 2.288 406 E HA 0.830 5.188 4.350 0.013 0.000 0.268 406 E C -0.228 176.362 176.600 -0.016 0.000 0.885 406 E CA -1.096 55.305 56.400 0.003 0.000 0.767 406 E CB 1.609 31.318 29.700 0.014 0.000 1.220 406 E HN 0.604 nan 8.360 nan 0.000 0.427 407 G N 1.328 110.111 108.800 -0.029 0.000 2.759 407 G HA2 0.545 4.513 3.960 0.013 0.000 0.297 407 G HA3 0.545 4.513 3.960 0.013 0.000 0.297 407 G C -1.533 173.323 174.900 -0.073 0.000 1.434 407 G CA -1.005 44.063 45.100 -0.054 0.000 0.980 407 G HN 0.708 nan 8.290 nan 0.000 0.531 408 K N -0.351 119.997 120.400 -0.087 0.000 2.466 408 K HA 0.943 5.271 4.320 0.013 0.000 0.260 408 K C -0.814 175.658 176.600 -0.213 0.000 1.011 408 K CA -0.984 55.203 56.287 -0.165 0.000 0.871 408 K CB 2.579 35.076 32.500 -0.005 0.000 1.404 408 K HN 1.421 nan 8.250 nan 0.000 0.450 409 A N 0.325 122.914 122.820 -0.384 0.000 2.605 409 A HA 0.596 4.924 4.320 0.013 0.000 0.294 409 A C -2.370 174.986 177.584 -0.379 0.000 1.062 409 A CA -0.872 50.988 52.037 -0.295 0.000 0.682 409 A CB 0.802 19.610 19.000 -0.319 0.000 1.278 409 A HN 0.661 nan 8.150 nan 0.000 0.410 410 W N 1.149 122.390 121.300 -0.099 0.000 2.632 410 W HA 0.702 5.370 4.660 0.012 0.000 0.328 410 W C -0.536 175.919 176.519 -0.108 0.000 1.044 410 W CA -0.385 56.942 57.345 -0.030 0.000 1.225 410 W CB 1.887 31.362 29.460 0.026 0.000 1.396 410 W HN 0.558 nan 8.180 nan 0.000 0.499 411 L N 3.785 125.131 121.223 0.204 0.000 2.381 411 L HA 0.647 4.994 4.340 0.013 0.000 0.268 411 L C -1.188 175.840 176.870 0.264 0.000 0.997 411 L CA -1.167 53.738 54.840 0.109 0.000 0.818 411 L CB 1.929 43.986 42.059 -0.003 0.000 1.310 411 L HN 0.323 nan 8.230 nan 0.000 0.416 412 F N 1.113 121.104 119.950 0.068 0.000 2.574 412 F HA 0.803 5.338 4.527 0.013 0.000 0.313 412 F C -0.468 175.387 175.800 0.091 0.000 1.130 412 F CA -0.323 57.737 58.000 0.101 0.000 0.936 412 F CB 2.155 41.226 39.000 0.118 0.000 1.219 412 F HN 0.394 nan 8.300 nan 0.000 0.445 413 G N 2.416 110.693 108.800 -0.872 0.000 2.659 413 G HA2 0.617 4.584 3.960 0.013 0.000 0.296 413 G HA3 0.617 4.584 3.960 0.013 0.000 0.296 413 G C -1.865 172.654 174.900 -0.634 0.000 1.369 413 G CA -0.910 43.828 45.100 -0.604 0.000 0.937 413 G HN 0.675 nan 8.290 nan 0.000 0.485 414 T N 1.337 115.734 114.554 -0.263 0.000 2.916 414 T HA 0.530 4.888 4.350 0.013 0.000 0.298 414 T C -0.762 173.977 174.700 0.065 0.000 1.031 414 T CA -0.700 61.358 62.100 -0.069 0.000 0.993 414 T CB 1.606 70.509 68.868 0.059 0.000 1.045 414 T HN 0.450 nan 8.240 nan 0.000 0.454 415 N N 1.366 120.123 118.700 0.096 0.000 2.225 415 N HA 0.519 5.267 4.740 0.013 0.000 0.298 415 N C -1.769 173.876 175.510 0.224 0.000 1.076 415 N CA -0.478 52.653 53.050 0.136 0.000 0.792 415 N CB 2.543 41.074 38.487 0.073 0.000 1.498 415 N HN 0.465 nan 8.380 nan 0.000 0.474 416 F N 2.084 122.095 119.950 0.102 0.000 2.443 416 F HA 0.478 5.013 4.527 0.013 0.000 0.335 416 F C -0.832 175.060 175.800 0.152 0.000 1.104 416 F CA -0.623 57.467 58.000 0.150 0.000 1.013 416 F CB 0.702 39.800 39.000 0.163 0.000 1.136 416 F HN 0.371 nan 8.300 nan 0.000 0.470 417 N N 4.819 123.167 118.700 -0.586 0.000 2.284 417 N HA 0.462 5.209 4.740 0.013 0.000 0.300 417 N C -2.097 173.045 175.510 -0.614 0.000 1.047 417 N CA -0.663 52.097 53.050 -0.483 0.000 0.821 417 N CB 2.015 40.394 38.487 -0.180 0.000 1.337 417 N HN 0.632 nan 8.380 nan 0.000 0.482 418 Y N 0.853 120.898 120.300 -0.426 0.000 2.544 418 Y HA 0.661 5.219 4.550 0.013 0.000 0.342 418 Y C -1.656 174.222 175.900 -0.036 0.000 1.062 418 Y CA -0.848 57.094 58.100 -0.264 0.000 1.023 418 Y CB 1.729 40.024 38.460 -0.275 0.000 1.308 418 Y HN 0.604 nan 8.280 nan 0.000 0.457 419 A N 5.183 127.644 122.820 -0.599 0.000 2.343 419 A HA 0.679 5.007 4.320 0.013 0.000 0.308 419 A C -1.418 176.039 177.584 -0.212 0.000 1.092 419 A CA -0.558 51.376 52.037 -0.172 0.000 0.751 419 A CB 0.329 19.245 19.000 -0.139 0.000 1.203 419 A HN 0.675 nan 8.150 nan 0.000 0.452 420 F N 0.000 119.984 119.950 0.057 0.000 2.286 420 F HA 0.000 4.535 4.527 0.013 0.000 0.279 420 F CA 0.000 58.090 58.000 0.151 0.000 1.383 420 F CB 0.000 39.120 39.000 0.201 0.000 1.145 420 F HN 0.000 nan 8.300 nan 0.000 0.574