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 1l5m_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHALLRDIPA PDAEAMARTQ QHIDGLLKPP GSLGRLETLA VQLAGMPGLN DATA SEQUENCE GTPQVGEKAV LVMCADHGVW DEGVAVSPKI VTAIQAANMT RGTTGVCVLA DATA SEQUENCE AQAGAKVHVI DVGIDAEPIP GVVNMRVARG CGNIAVGPAM SRLQAEALLL DATA SEQUENCE EVSRYTcDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARcGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA XXIV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.864 176.870 -0.010 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 4 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 5 H N -0.227 118.840 119.070 -0.006 0.000 2.353 5 H HA 0.323 4.879 4.556 0.001 0.000 0.300 5 H C 1.964 177.288 175.328 -0.008 0.000 1.090 5 H CA 2.952 58.997 56.048 -0.005 0.000 1.327 5 H CB -0.719 29.041 29.762 -0.002 0.000 1.383 5 H HN 0.588 nan 8.280 nan 0.000 0.508 6 A N 0.615 123.429 122.820 -0.009 0.000 1.865 6 A HA 0.038 4.359 4.320 0.001 0.000 0.217 6 A C 2.635 180.210 177.584 -0.016 0.000 1.191 6 A CA 1.941 53.972 52.037 -0.011 0.000 0.623 6 A CB -0.873 18.120 19.000 -0.011 0.000 0.826 6 A HN 0.743 nan 8.150 nan 0.000 0.444 7 L N 0.000 121.212 121.223 -0.020 0.000 1.997 7 L HA -0.212 4.128 4.340 0.001 0.000 0.216 7 L C 2.311 179.163 176.870 -0.031 0.000 1.074 7 L CA 2.215 57.038 54.840 -0.029 0.000 0.763 7 L CB -0.583 41.457 42.059 -0.031 0.000 0.890 7 L HN 0.425 nan 8.230 nan 0.000 0.434 8 L N -0.657 120.552 121.223 -0.024 0.000 2.083 8 L HA -0.177 4.164 4.340 0.001 0.000 0.209 8 L C 2.822 179.684 176.870 -0.014 0.000 1.083 8 L CA 1.590 56.417 54.840 -0.020 0.000 0.752 8 L CB -0.720 41.331 42.059 -0.013 0.000 0.899 8 L HN 0.380 nan 8.230 nan 0.000 0.433 9 R N 0.255 120.749 120.500 -0.011 0.000 2.189 9 R HA -0.139 4.202 4.340 0.001 0.000 0.223 9 R C 0.654 176.950 176.300 -0.007 0.000 1.092 9 R CA 1.267 57.363 56.100 -0.005 0.000 0.989 9 R CB -0.007 30.290 30.300 -0.004 0.000 0.876 9 R HN 0.318 nan 8.270 nan 0.000 0.457 10 D N 0.285 120.676 120.400 -0.015 0.000 2.340 10 D HA 0.127 4.768 4.640 0.001 0.000 0.217 10 D C 0.052 176.336 176.300 -0.026 0.000 1.081 10 D CA 0.094 54.084 54.000 -0.017 0.000 0.842 10 D CB 0.217 41.004 40.800 -0.022 0.000 0.934 10 D HN 0.220 nan 8.370 nan 0.000 0.511 11 I N 3.581 124.135 120.570 -0.027 0.000 2.517 11 I HA 0.061 4.231 4.170 0.001 0.000 0.285 11 I C -1.744 174.379 176.117 0.011 0.000 1.106 11 I CA -1.365 59.910 61.300 -0.042 0.000 1.402 11 I CB 0.552 38.529 38.000 -0.037 0.000 1.399 11 I HN -0.209 nan 8.210 nan 0.000 0.535 12 P HA 0.195 nan 4.420 nan 0.000 0.275 12 P C -0.630 176.775 177.300 0.175 0.000 1.228 12 P CA -0.418 62.733 63.100 0.086 0.000 0.786 12 P CB 1.063 32.810 31.700 0.079 0.000 0.927 13 A N 4.712 127.600 122.820 0.113 0.000 2.313 13 A HA 0.537 4.858 4.320 0.001 0.000 0.261 13 A C -2.087 175.547 177.584 0.083 0.000 1.090 13 A CA -1.290 50.803 52.037 0.092 0.000 0.807 13 A CB -1.282 17.746 19.000 0.046 0.000 1.055 13 A HN 0.424 nan 8.150 nan 0.000 0.492 14 P HA 0.149 nan 4.420 nan 0.000 0.272 14 P C -0.910 176.385 177.300 -0.007 0.000 1.223 14 P CA -0.148 62.929 63.100 -0.038 0.000 0.784 14 P CB 0.449 32.078 31.700 -0.119 0.000 0.923 15 D N 1.707 122.105 120.400 -0.004 0.000 2.422 15 D HA 0.194 4.835 4.640 0.001 0.000 0.227 15 D C 1.104 177.400 176.300 -0.007 0.000 1.190 15 D CA -0.187 53.814 54.000 0.003 0.000 0.905 15 D CB 0.323 41.129 40.800 0.010 0.000 1.034 15 D HN 0.264 nan 8.370 nan 0.000 0.507 16 A N 4.229 127.046 122.820 -0.004 0.000 1.972 16 A HA -0.181 4.140 4.320 0.001 0.000 0.219 16 A C 1.929 179.515 177.584 0.003 0.000 1.169 16 A CA 1.008 53.042 52.037 -0.004 0.000 0.635 16 A CB -0.268 18.731 19.000 -0.002 0.000 0.810 16 A HN 0.589 nan 8.150 nan 0.000 0.446 17 E N 0.419 120.623 120.200 0.007 0.000 2.047 17 E HA -0.118 4.233 4.350 0.001 0.000 0.191 17 E C 2.205 178.814 176.600 0.015 0.000 0.987 17 E CA 1.276 57.684 56.400 0.012 0.000 0.799 17 E CB -0.342 29.366 29.700 0.013 0.000 0.752 17 E HN 0.465 nan 8.360 nan 0.000 0.449 18 A N 0.852 123.677 122.820 0.008 0.000 1.930 18 A HA -0.132 4.189 4.320 0.001 0.000 0.217 18 A C 2.359 179.946 177.584 0.005 0.000 1.175 18 A CA 1.623 53.663 52.037 0.005 0.000 0.627 18 A CB -0.502 18.493 19.000 -0.009 0.000 0.815 18 A HN 0.283 nan 8.150 nan 0.000 0.443 19 M N -0.564 119.034 119.600 -0.002 0.000 2.159 19 M HA -0.128 4.353 4.480 0.001 0.000 0.263 19 M C 2.510 178.826 176.300 0.027 0.000 1.063 19 M CA 1.394 56.694 55.300 0.000 0.000 1.110 19 M CB -0.380 32.213 32.600 -0.012 0.000 1.374 19 M HN 0.472 nan 8.290 nan 0.000 0.411 20 A N 0.334 123.170 122.820 0.028 0.000 1.898 20 A HA -0.133 4.187 4.320 0.001 0.000 0.216 20 A C 2.174 179.793 177.584 0.059 0.000 1.181 20 A CA 1.438 53.497 52.037 0.036 0.000 0.620 20 A CB -0.561 18.455 19.000 0.027 0.000 0.819 20 A HN 0.404 nan 8.150 nan 0.000 0.442 21 R N -1.095 119.444 120.500 0.064 0.000 2.092 21 R HA -0.074 4.267 4.340 0.001 0.000 0.231 21 R C 2.214 178.611 176.300 0.161 0.000 1.119 21 R CA 1.708 57.863 56.100 0.092 0.000 0.970 21 R CB -0.528 29.817 30.300 0.076 0.000 0.864 21 R HN 0.523 nan 8.270 nan 0.000 0.440 22 T N 0.580 115.234 114.554 0.168 0.000 2.737 22 T HA -0.178 4.173 4.350 0.001 0.000 0.265 22 T C 1.682 176.557 174.700 0.291 0.000 1.038 22 T CA 1.347 63.634 62.100 0.312 0.000 1.144 22 T CB -0.135 68.804 68.868 0.118 0.000 0.866 22 T HN 0.158 nan 8.240 nan 0.000 0.434 23 Q N 1.369 121.261 119.800 0.153 0.000 2.061 23 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 23 Q C 2.604 178.659 176.000 0.091 0.000 0.984 23 Q CA 2.633 58.501 55.803 0.108 0.000 0.846 23 Q CB -0.869 27.907 28.738 0.063 0.000 0.902 23 Q HN 0.641 nan 8.270 nan 0.000 0.421 24 Q N 0.049 119.901 119.800 0.087 0.000 2.096 24 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 24 Q C 2.079 178.105 176.000 0.043 0.000 0.982 24 Q CA 1.943 57.780 55.803 0.056 0.000 0.850 24 Q CB -1.443 27.329 28.738 0.057 0.000 0.901 24 Q HN 0.802 nan 8.270 nan 0.000 0.422 25 H N -0.383 118.676 119.070 -0.017 0.000 2.353 25 H HA 0.015 4.571 4.556 0.001 0.000 0.300 25 H C 2.113 177.338 175.328 -0.172 0.000 1.090 25 H CA 1.599 57.571 56.048 -0.127 0.000 1.327 25 H CB 0.041 29.667 29.762 -0.227 0.000 1.383 25 H HN 0.528 nan 8.280 nan 0.000 0.508 26 I N 0.745 121.280 120.570 -0.057 0.000 2.315 26 I HA -0.221 3.949 4.170 0.001 0.000 0.248 26 I C 1.942 177.995 176.117 -0.106 0.000 1.117 26 I CA 1.091 62.342 61.300 -0.082 0.000 1.404 26 I CB -0.174 37.881 38.000 0.091 0.000 1.071 26 I HN 0.138 nan 8.210 nan 0.000 0.419 27 D N 0.803 121.164 120.400 -0.065 0.000 2.218 27 D HA -0.108 4.533 4.640 0.001 0.000 0.204 27 D C 2.058 178.301 176.300 -0.095 0.000 0.976 27 D CA 1.264 55.230 54.000 -0.058 0.000 0.853 27 D CB -0.288 40.496 40.800 -0.028 0.000 0.939 27 D HN 0.379 nan 8.370 nan 0.000 0.481 28 G N -0.351 108.357 108.800 -0.154 0.000 2.985 28 G HA2 0.084 4.045 3.960 0.001 0.000 0.209 28 G HA3 0.084 4.045 3.960 0.001 0.000 0.209 28 G C 0.553 175.327 174.900 -0.210 0.000 1.165 28 G CA -0.230 44.768 45.100 -0.170 0.000 0.776 28 G HN 0.043 nan 8.290 nan 0.000 0.541 29 L N 0.007 121.090 121.223 -0.233 0.000 2.472 29 L HA 0.281 4.621 4.340 0.001 0.000 0.260 29 L C 0.783 177.579 176.870 -0.123 0.000 1.209 29 L CA -0.927 53.787 54.840 -0.211 0.000 0.817 29 L CB 0.751 42.687 42.059 -0.206 0.000 1.106 29 L HN -0.057 nan 8.230 nan 0.000 0.479 30 L N 3.154 124.317 121.223 -0.099 0.000 2.679 30 L HA 0.105 4.446 4.340 0.001 0.000 0.241 30 L C 0.118 176.958 176.870 -0.050 0.000 1.441 30 L CA 0.585 55.386 54.840 -0.065 0.000 1.181 30 L CB -1.702 40.325 42.059 -0.053 0.000 1.451 30 L HN 0.720 nan 8.230 nan 0.000 0.446 31 K N 0.799 121.169 120.400 -0.049 0.000 2.642 31 K HA 0.568 4.889 4.320 0.001 0.000 0.290 31 K C -3.070 173.510 176.600 -0.033 0.000 1.006 31 K CA -1.761 54.505 56.287 -0.035 0.000 0.869 31 K CB 0.473 32.953 32.500 -0.033 0.000 1.499 31 K HN -0.259 nan 8.250 nan 0.000 0.403 32 P HA 0.198 nan 4.420 nan 0.000 0.267 32 P C -2.519 174.769 177.300 -0.019 0.000 1.205 32 P CA -0.854 62.234 63.100 -0.020 0.000 0.765 32 P CB -0.017 31.675 31.700 -0.013 0.000 0.828 33 P HA -0.019 nan 4.420 nan 0.000 0.262 33 P C 1.066 178.361 177.300 -0.008 0.000 1.182 33 P CA 1.481 64.571 63.100 -0.017 0.000 0.761 33 P CB 0.097 31.787 31.700 -0.016 0.000 0.795 34 G N 2.782 111.580 108.800 -0.003 0.000 2.189 34 G HA2 -0.338 3.623 3.960 0.001 0.000 0.267 34 G HA3 -0.338 3.623 3.960 0.001 0.000 0.267 34 G C 1.274 176.177 174.900 0.006 0.000 0.975 34 G CA 0.705 45.808 45.100 0.005 0.000 0.644 34 G HN 0.583 nan 8.290 nan 0.000 0.537 35 S N -0.946 114.754 115.700 -0.000 0.000 2.447 35 S HA 0.159 4.630 4.470 0.001 0.000 0.233 35 S C 1.733 176.335 174.600 0.005 0.000 1.006 35 S CA 1.318 59.519 58.200 0.001 0.000 0.957 35 S CB -0.006 63.191 63.200 -0.005 0.000 0.773 35 S HN 0.373 nan 8.310 nan 0.000 0.507 36 L N 2.130 123.356 121.223 0.007 0.000 2.629 36 L HA 0.387 4.727 4.340 0.001 0.000 0.230 36 L C 1.780 178.661 176.870 0.018 0.000 1.151 36 L CA 0.163 55.009 54.840 0.010 0.000 0.924 36 L CB -1.265 40.800 42.059 0.010 0.000 1.137 36 L HN 0.495 nan 8.230 nan 0.000 0.457 37 G N 0.750 109.564 108.800 0.022 0.000 2.700 37 G HA2 -0.498 3.462 3.960 0.001 0.000 0.350 37 G HA3 -0.498 3.462 3.960 0.001 0.000 0.350 37 G C 1.476 176.404 174.900 0.048 0.000 1.250 37 G CA 0.945 46.066 45.100 0.034 0.000 0.978 37 G HN 0.340 nan 8.290 nan 0.000 0.551 38 R N -0.489 120.053 120.500 0.070 0.000 2.241 38 R HA 0.144 4.484 4.340 0.001 0.000 0.224 38 R C 2.636 178.965 176.300 0.049 0.000 1.101 38 R CA 1.173 57.337 56.100 0.106 0.000 0.995 38 R CB -0.402 30.030 30.300 0.220 0.000 0.870 38 R HN 0.364 nan 8.270 nan 0.000 0.463 39 L N 0.870 122.095 121.223 0.004 0.000 2.141 39 L HA -0.116 4.225 4.340 0.001 0.000 0.209 39 L C 1.500 178.379 176.870 0.014 0.000 1.094 39 L CA 1.771 56.593 54.840 -0.029 0.000 0.763 39 L CB -0.159 41.886 42.059 -0.023 0.000 0.908 39 L HN 0.187 nan 8.230 nan 0.000 0.437 40 E N -1.642 118.579 120.200 0.035 0.000 2.072 40 E HA -0.160 4.191 4.350 0.001 0.000 0.190 40 E C 1.927 178.559 176.600 0.053 0.000 0.982 40 E CA 1.575 58.008 56.400 0.055 0.000 0.803 40 E CB -0.207 29.522 29.700 0.048 0.000 0.755 40 E HN 0.436 nan 8.360 nan 0.000 0.453 41 T N 1.919 116.504 114.554 0.051 0.000 2.788 41 T HA -0.144 4.207 4.350 0.001 0.000 0.268 41 T C 1.844 176.573 174.700 0.049 0.000 1.044 41 T CA 0.808 62.940 62.100 0.052 0.000 1.139 41 T CB -0.193 68.716 68.868 0.069 0.000 0.867 41 T HN 0.019 nan 8.240 nan 0.000 0.454 42 L N 1.488 122.742 121.223 0.052 0.000 2.056 42 L HA 0.129 4.470 4.340 0.001 0.000 0.207 42 L C 2.609 179.479 176.870 -0.000 0.000 1.078 42 L CA 1.854 56.718 54.840 0.039 0.000 0.749 42 L CB -1.119 40.936 42.059 -0.008 0.000 0.901 42 L HN 0.208 nan 8.230 nan 0.000 0.433 43 A N -1.081 121.737 122.820 -0.004 0.000 1.908 43 A HA -0.166 4.155 4.320 0.001 0.000 0.218 43 A C 2.265 179.793 177.584 -0.092 0.000 1.181 43 A CA 2.123 54.131 52.037 -0.049 0.000 0.627 43 A CB -1.134 17.890 19.000 0.039 0.000 0.818 43 A HN 0.319 nan 8.150 nan 0.000 0.445 44 V N -0.086 119.813 119.914 -0.025 0.000 2.427 44 V HA -0.289 3.831 4.120 0.001 0.000 0.248 44 V C 2.692 178.755 176.094 -0.052 0.000 1.051 44 V CA 2.203 64.485 62.300 -0.030 0.000 1.048 44 V CB -0.768 31.063 31.823 0.013 0.000 0.666 44 V HN 0.767 nan 8.190 nan 0.000 0.456 45 Q N -0.214 119.563 119.800 -0.038 0.000 2.050 45 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 45 Q C 2.268 178.225 176.000 -0.071 0.000 0.980 45 Q CA 1.856 57.627 55.803 -0.053 0.000 0.840 45 Q CB -0.147 28.577 28.738 -0.024 0.000 0.898 45 Q HN 0.612 nan 8.270 nan 0.000 0.424 46 L N 0.152 121.338 121.223 -0.062 0.000 2.046 46 L HA -0.160 4.181 4.340 0.001 0.000 0.208 46 L C 2.583 179.401 176.870 -0.086 0.000 1.077 46 L CA 0.979 55.783 54.840 -0.060 0.000 0.747 46 L CB -0.642 41.377 42.059 -0.066 0.000 0.896 46 L HN 0.273 nan 8.230 nan 0.000 0.432 47 A N 0.305 123.043 122.820 -0.136 0.000 2.024 47 A HA -0.126 4.195 4.320 0.001 0.000 0.220 47 A C 2.306 179.843 177.584 -0.078 0.000 1.164 47 A CA 1.679 53.629 52.037 -0.146 0.000 0.643 47 A CB -1.023 17.863 19.000 -0.190 0.000 0.806 47 A HN 0.466 nan 8.150 nan 0.000 0.451 48 G N -1.203 107.554 108.800 -0.071 0.000 2.712 48 G HA2 0.202 4.162 3.960 0.001 0.000 0.212 48 G HA3 0.202 4.162 3.960 0.001 0.000 0.212 48 G C 0.698 175.575 174.900 -0.039 0.000 1.142 48 G CA -0.114 44.950 45.100 -0.059 0.000 0.789 48 G HN 0.484 nan 8.290 nan 0.000 0.535 49 M N 1.220 120.810 119.600 -0.017 0.000 2.220 49 M HA 0.190 4.671 4.480 0.001 0.000 0.343 49 M C -1.673 174.700 176.300 0.123 0.000 1.470 49 M CA -1.558 53.807 55.300 0.109 0.000 1.161 49 M CB 1.616 34.312 32.600 0.160 0.000 1.737 49 M HN -0.150 nan 8.290 nan 0.000 0.464 50 P HA -0.178 nan 4.420 nan 0.000 0.217 50 P C 1.379 178.719 177.300 0.067 0.000 1.151 50 P CA 1.438 64.591 63.100 0.089 0.000 0.849 50 P CB 0.043 31.798 31.700 0.093 0.000 0.787 51 G N -1.243 107.608 108.800 0.084 0.000 2.559 51 G HA2 -0.161 3.799 3.960 0.001 0.000 0.216 51 G HA3 -0.161 3.799 3.960 0.001 0.000 0.216 51 G C 1.042 175.967 174.900 0.040 0.000 1.126 51 G CA 0.260 45.393 45.100 0.055 0.000 0.778 51 G HN 0.193 nan 8.290 nan 0.000 0.543 52 L N 0.537 121.785 121.223 0.042 0.000 2.628 52 L HA 0.274 4.614 4.340 0.001 0.000 0.229 52 L C 0.528 177.400 176.870 0.003 0.000 1.137 52 L CA -0.465 54.384 54.840 0.015 0.000 0.909 52 L CB -0.780 41.284 42.059 0.009 0.000 1.137 52 L HN 0.188 nan 8.230 nan 0.000 0.470 53 N N 0.379 119.084 118.700 0.010 0.000 2.738 53 N HA -0.206 4.535 4.740 0.001 0.000 0.249 53 N C 1.186 176.696 175.510 0.001 0.000 1.047 53 N CA 0.952 54.006 53.050 0.006 0.000 0.707 53 N CB -1.705 36.784 38.487 0.003 0.000 0.937 53 N HN 0.466 nan 8.380 nan 0.000 0.545 54 G N -1.732 107.065 108.800 -0.006 0.000 2.187 54 G HA2 -0.308 3.653 3.960 0.001 0.000 0.261 54 G HA3 -0.308 3.653 3.960 0.001 0.000 0.261 54 G C 0.109 174.979 174.900 -0.050 0.000 1.000 54 G CA 1.270 46.360 45.100 -0.018 0.000 0.718 54 G HN 1.049 nan 8.290 nan 0.000 0.519 55 T N 0.158 114.666 114.554 -0.075 0.000 2.982 55 T HA 0.604 4.955 4.350 0.001 0.000 0.321 55 T C -3.070 171.519 174.700 -0.185 0.000 1.229 55 T CA -0.806 61.197 62.100 -0.161 0.000 1.044 55 T CB 2.599 71.481 68.868 0.022 0.000 1.184 55 T HN -0.003 nan 8.240 nan 0.000 0.477 56 P HA 0.250 nan 4.420 nan 0.000 0.270 56 P C -1.208 176.100 177.300 0.014 0.000 1.242 56 P CA 0.064 63.024 63.100 -0.234 0.000 0.768 56 P CB 0.138 31.592 31.700 -0.410 0.000 0.820 57 Q N 1.591 121.394 119.800 0.004 0.000 2.482 57 Q HA 0.687 5.028 4.340 0.001 0.000 0.286 57 Q C -1.915 174.076 176.000 -0.016 0.000 1.007 57 Q CA -1.162 54.646 55.803 0.009 0.000 0.801 57 Q CB 1.576 30.299 28.738 -0.026 0.000 1.455 57 Q HN 0.086 nan 8.270 nan 0.000 0.398 58 V N 1.525 121.424 119.914 -0.025 0.000 2.577 58 V HA 0.688 4.809 4.120 0.001 0.000 0.303 58 V C 0.103 176.167 176.094 -0.049 0.000 1.042 58 V CA 0.174 62.453 62.300 -0.036 0.000 0.872 58 V CB 1.209 33.017 31.823 -0.025 0.000 0.998 58 V HN 0.995 nan 8.190 nan 0.000 0.423 59 G N 3.164 111.925 108.800 -0.064 0.000 3.223 59 G HA2 0.306 4.267 3.960 0.001 0.000 0.198 59 G HA3 0.306 4.267 3.960 0.001 0.000 0.198 59 G C -0.061 174.796 174.900 -0.071 0.000 1.980 59 G CA -0.140 44.922 45.100 -0.064 0.000 0.828 59 G HN 0.536 nan 8.290 nan 0.000 0.680 60 E N 0.862 121.009 120.200 -0.088 0.000 2.349 60 E HA 0.417 4.768 4.350 0.001 0.000 0.265 60 E C -0.643 175.874 176.600 -0.140 0.000 1.064 60 E CA 0.141 56.487 56.400 -0.090 0.000 0.886 60 E CB 1.592 31.243 29.700 -0.081 0.000 1.036 60 E HN 0.223 nan 8.360 nan 0.000 0.413 61 K N 0.391 120.727 120.400 -0.107 0.000 2.324 61 K HA 0.715 5.036 4.320 0.001 0.000 0.253 61 K C -1.045 175.503 176.600 -0.086 0.000 0.932 61 K CA -0.661 55.551 56.287 -0.124 0.000 0.799 61 K CB 2.202 34.666 32.500 -0.059 0.000 1.154 61 K HN 0.496 nan 8.250 nan 0.000 0.425 62 A N 1.884 124.629 122.820 -0.126 0.000 2.455 62 A HA 0.610 4.930 4.320 0.001 0.000 0.300 62 A C -1.290 176.350 177.584 0.093 0.000 1.040 62 A CA -0.701 51.340 52.037 0.005 0.000 0.697 62 A CB 1.369 20.323 19.000 -0.078 0.000 1.265 62 A HN 0.389 nan 8.150 nan 0.000 0.407 63 V N 2.769 122.777 119.914 0.157 0.000 2.384 63 V HA 0.415 4.536 4.120 0.001 0.000 0.287 63 V C -0.865 175.345 176.094 0.193 0.000 1.020 63 V CA -0.392 62.003 62.300 0.160 0.000 0.850 63 V CB 1.156 33.053 31.823 0.123 0.000 0.987 63 V HN 0.701 nan 8.190 nan 0.000 0.436 64 L N 6.071 127.400 121.223 0.175 0.000 2.265 64 L HA 0.485 4.826 4.340 0.001 0.000 0.289 64 L C -0.118 176.820 176.870 0.113 0.000 1.033 64 L CA 0.079 55.017 54.840 0.163 0.000 0.814 64 L CB 1.696 43.839 42.059 0.139 0.000 1.203 64 L HN 0.418 nan 8.230 nan 0.000 0.423 65 V N 4.811 124.788 119.914 0.106 0.000 2.333 65 V HA 0.408 4.529 4.120 0.001 0.000 0.274 65 V C 0.169 176.293 176.094 0.049 0.000 1.028 65 V CA -0.647 61.697 62.300 0.073 0.000 0.851 65 V CB 1.231 33.097 31.823 0.070 0.000 1.000 65 V HN 0.560 nan 8.190 nan 0.000 0.456 66 M N 4.620 124.245 119.600 0.042 0.000 2.084 66 M HA 0.356 4.837 4.480 0.001 0.000 0.351 66 M C -0.438 175.889 176.300 0.045 0.000 1.240 66 M CA -0.099 55.219 55.300 0.030 0.000 1.083 66 M CB 0.459 33.078 32.600 0.032 0.000 1.593 66 M HN 0.537 nan 8.290 nan 0.000 0.463 67 C N 2.983 122.303 119.300 0.033 0.000 2.355 67 C HA 1.011 5.472 4.460 0.001 0.000 0.332 67 C C 0.382 175.400 174.990 0.047 0.000 1.255 67 C CA -0.588 58.456 59.018 0.043 0.000 1.792 67 C CB 0.841 28.596 27.740 0.025 0.000 2.300 67 C HN 0.982 nan 8.230 nan 0.000 0.515 68 A N 2.327 125.184 122.820 0.061 0.000 2.583 68 A HA 0.684 5.005 4.320 0.001 0.000 0.292 68 A C -1.897 175.679 177.584 -0.013 0.000 1.045 68 A CA -0.470 51.589 52.037 0.035 0.000 0.672 68 A CB 0.882 19.921 19.000 0.064 0.000 1.283 68 A HN 0.740 nan 8.150 nan 0.000 0.419 69 D N 0.531 120.890 120.400 -0.068 0.000 2.326 69 D HA 0.561 5.202 4.640 0.001 0.000 0.248 69 D C -0.917 175.227 176.300 -0.259 0.000 1.001 69 D CA 0.046 54.021 54.000 -0.040 0.000 0.961 69 D CB 1.003 41.784 40.800 -0.031 0.000 1.183 69 D HN 0.552 nan 8.370 nan 0.000 0.502 70 H N -0.544 118.531 119.070 0.008 0.000 2.600 70 H HA 0.260 4.817 4.556 0.001 0.000 0.357 70 H C 0.884 176.248 175.328 0.059 0.000 1.106 70 H CA -0.664 55.383 56.048 -0.003 0.000 1.193 70 H CB 2.193 31.968 29.762 0.021 0.000 1.594 70 H HN 0.574 nan 8.280 nan 0.000 0.526 71 G N 1.485 110.348 108.800 0.104 0.000 2.448 71 G HA2 -0.197 3.763 3.960 0.001 0.000 0.219 71 G HA3 -0.197 3.763 3.960 0.001 0.000 0.219 71 G C 1.440 176.435 174.900 0.159 0.000 1.127 71 G CA 0.567 45.735 45.100 0.114 0.000 0.766 71 G HN 0.456 nan 8.290 nan 0.000 0.552 72 V N -0.094 119.908 119.914 0.147 0.000 3.026 72 V HA -0.072 4.049 4.120 0.001 0.000 0.265 72 V C 2.079 178.241 176.094 0.112 0.000 1.121 72 V CA 1.548 63.906 62.300 0.097 0.000 1.142 72 V CB -0.403 31.452 31.823 0.053 0.000 0.730 72 V HN 0.644 nan 8.190 nan 0.000 0.503 73 W N 1.029 122.347 121.300 0.030 0.000 2.325 73 W HA -0.205 4.456 4.660 0.001 0.000 0.299 73 W C 1.891 178.417 176.519 0.011 0.000 1.215 73 W CA 1.862 59.219 57.345 0.020 0.000 1.244 73 W CB -0.097 29.386 29.460 0.037 0.000 1.140 73 W HN 0.355 nan 8.180 nan 0.000 0.523 74 D N 0.230 120.748 120.400 0.197 0.000 2.309 74 D HA -0.160 4.480 4.640 0.001 0.000 0.212 74 D C 1.519 177.743 176.300 -0.127 0.000 0.968 74 D CA 1.155 55.185 54.000 0.049 0.000 0.882 74 D CB -0.347 40.538 40.800 0.141 0.000 0.918 74 D HN 0.326 nan 8.370 nan 0.000 0.503 75 E N -0.035 120.088 120.200 -0.128 0.000 2.494 75 E HA 0.114 4.464 4.350 0.001 0.000 0.193 75 E C 1.217 177.698 176.600 -0.198 0.000 1.074 75 E CA 0.192 56.516 56.400 -0.127 0.000 0.867 75 E CB -0.042 29.611 29.700 -0.079 0.000 0.924 75 E HN 0.269 nan 8.360 nan 0.000 0.502 76 G N 1.583 110.174 108.800 -0.349 0.000 2.225 76 G HA2 -0.303 3.658 3.960 0.001 0.000 0.264 76 G HA3 -0.303 3.658 3.960 0.001 0.000 0.264 76 G C 0.920 175.650 174.900 -0.284 0.000 1.060 76 G CA 0.514 45.389 45.100 -0.374 0.000 0.833 76 G HN 0.343 nan 8.290 nan 0.000 0.498 77 V N -3.953 115.794 119.914 -0.280 0.000 3.649 77 V HA 0.753 4.873 4.120 0.001 0.000 0.275 77 V C 1.040 177.047 176.094 -0.145 0.000 1.281 77 V CA 1.057 63.255 62.300 -0.169 0.000 1.143 77 V CB 0.212 31.967 31.823 -0.113 0.000 0.892 77 V HN 1.853 nan 8.190 nan 0.000 0.441 78 A N -0.609 122.082 122.820 -0.215 0.000 2.393 78 A HA 0.736 5.056 4.320 0.001 0.000 0.306 78 A C 0.213 177.760 177.584 -0.062 0.000 1.050 78 A CA 0.215 52.207 52.037 -0.076 0.000 0.724 78 A CB 2.180 21.232 19.000 0.086 0.000 1.248 78 A HN 0.323 nan 8.150 nan 0.000 0.424 79 V N 1.673 121.596 119.914 0.015 0.000 3.129 79 V HA 0.051 4.172 4.120 0.001 0.000 0.259 79 V C 0.806 176.972 176.094 0.119 0.000 1.116 79 V CA 1.872 64.193 62.300 0.034 0.000 1.127 79 V CB -0.183 31.652 31.823 0.020 0.000 0.742 79 V HN 0.792 nan 8.190 nan 0.000 0.474 80 S N 1.632 117.442 115.700 0.184 0.000 2.562 80 S HA 0.463 4.933 4.470 0.001 0.000 0.275 80 S C -2.428 172.384 174.600 0.353 0.000 1.281 80 S CA -0.815 57.508 58.200 0.205 0.000 1.045 80 S CB 1.212 64.499 63.200 0.144 0.000 0.962 80 S HN 0.278 nan 8.310 nan 0.000 0.503 81 P HA 0.111 nan 4.420 nan 0.000 0.267 81 P C 0.666 177.896 177.300 -0.117 0.000 1.200 81 P CA -0.296 62.907 63.100 0.170 0.000 0.772 81 P CB 0.503 32.242 31.700 0.066 0.000 0.855 82 K N 3.018 123.010 120.400 -0.680 0.000 2.152 82 K HA -0.150 4.170 4.320 0.001 0.000 0.206 82 K C 1.647 178.029 176.600 -0.364 0.000 1.048 82 K CA 1.289 57.073 56.287 -0.839 0.000 0.933 82 K CB -0.512 31.222 32.500 -1.277 0.000 0.721 82 K HN 0.529 nan 8.250 nan 0.000 0.447 83 I N -2.135 118.283 120.570 -0.254 0.000 2.567 83 I HA -0.158 4.013 4.170 0.001 0.000 0.257 83 I C 1.507 177.575 176.117 -0.082 0.000 1.184 83 I CA 0.787 62.003 61.300 -0.140 0.000 1.451 83 I CB -0.254 37.687 38.000 -0.099 0.000 1.089 83 I HN -0.163 nan 8.210 nan 0.000 0.441 84 V N 2.028 121.904 119.914 -0.063 0.000 2.568 84 V HA -0.260 3.861 4.120 0.001 0.000 0.253 84 V C 2.609 178.695 176.094 -0.014 0.000 1.072 84 V CA 2.539 64.828 62.300 -0.019 0.000 1.084 84 V CB -1.344 30.487 31.823 0.013 0.000 0.676 84 V HN 0.588 nan 8.190 nan 0.000 0.469 85 T N 0.541 115.079 114.554 -0.028 0.000 2.674 85 T HA -0.187 4.163 4.350 0.001 0.000 0.265 85 T C 2.121 176.814 174.700 -0.010 0.000 1.039 85 T CA 1.746 63.843 62.100 -0.006 0.000 1.150 85 T CB -0.468 68.396 68.868 -0.007 0.000 0.864 85 T HN 0.594 nan 8.240 nan 0.000 0.427 86 A N 1.061 123.864 122.820 -0.028 0.000 1.908 86 A HA -0.044 4.276 4.320 0.001 0.000 0.218 86 A C 2.325 179.899 177.584 -0.017 0.000 1.181 86 A CA 1.319 53.341 52.037 -0.025 0.000 0.627 86 A CB -0.866 18.111 19.000 -0.037 0.000 0.818 86 A HN 0.531 nan 8.150 nan 0.000 0.445 87 I N -0.699 119.861 120.570 -0.017 0.000 2.179 87 I HA -0.282 3.889 4.170 0.001 0.000 0.242 87 I C 2.703 178.819 176.117 -0.002 0.000 1.088 87 I CA 1.339 62.634 61.300 -0.009 0.000 1.357 87 I CB -0.391 37.605 38.000 -0.008 0.000 1.051 87 I HN 0.339 nan 8.210 nan 0.000 0.409 88 Q N 0.474 120.276 119.800 0.003 0.000 2.167 88 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 88 Q C 2.394 178.400 176.000 0.010 0.000 0.970 88 Q CA 1.585 57.394 55.803 0.010 0.000 0.855 88 Q CB -0.289 28.459 28.738 0.018 0.000 0.911 88 Q HN 0.574 nan 8.270 nan 0.000 0.438 89 A N 0.862 123.686 122.820 0.007 0.000 1.930 89 A HA -0.042 4.279 4.320 0.001 0.000 0.217 89 A C 2.305 179.891 177.584 0.002 0.000 1.175 89 A CA 1.643 53.684 52.037 0.007 0.000 0.627 89 A CB -0.515 18.486 19.000 0.002 0.000 0.815 89 A HN 0.349 nan 8.150 nan 0.000 0.443 90 A N 0.385 123.204 122.820 -0.002 0.000 1.898 90 A HA -0.182 4.139 4.320 0.001 0.000 0.216 90 A C 1.883 179.467 177.584 -0.000 0.000 1.181 90 A CA 1.713 53.748 52.037 -0.003 0.000 0.620 90 A CB -0.626 18.370 19.000 -0.006 0.000 0.819 90 A HN 0.517 nan 8.150 nan 0.000 0.442 91 N N -0.191 118.511 118.700 0.002 0.000 2.205 91 N HA -0.123 4.618 4.740 0.001 0.000 0.186 91 N C 1.603 177.117 175.510 0.006 0.000 1.015 91 N CA 1.350 54.403 53.050 0.005 0.000 0.862 91 N CB -0.397 38.094 38.487 0.007 0.000 0.986 91 N HN 0.400 nan 8.380 nan 0.000 0.429 92 M N 0.383 119.988 119.600 0.009 0.000 2.202 92 M HA -0.092 4.389 4.480 0.001 0.000 0.262 92 M C 1.948 178.252 176.300 0.005 0.000 1.063 92 M CA 1.380 56.687 55.300 0.012 0.000 1.097 92 M CB -1.457 31.154 32.600 0.017 0.000 1.382 92 M HN 0.267 nan 8.290 nan 0.000 0.413 93 T N -2.270 112.285 114.554 0.000 0.000 3.055 93 T HA -0.028 4.322 4.350 0.001 0.000 0.265 93 T C 1.699 176.396 174.700 -0.005 0.000 1.111 93 T CA 0.593 62.690 62.100 -0.006 0.000 1.118 93 T CB -0.217 68.646 68.868 -0.008 0.000 0.909 93 T HN 0.424 nan 8.240 nan 0.000 0.501 94 R N 0.600 121.099 120.500 -0.002 0.000 2.317 94 R HA 0.353 4.693 4.340 0.001 0.000 0.208 94 R C 1.756 178.056 176.300 0.001 0.000 0.914 94 R CA 0.322 56.422 56.100 -0.001 0.000 1.060 94 R CB 0.026 30.326 30.300 0.000 0.000 1.015 94 R HN 0.516 nan 8.270 nan 0.000 0.498 95 G N 1.499 110.301 108.800 0.003 0.000 2.160 95 G HA2 -0.318 3.642 3.960 0.001 0.000 0.251 95 G HA3 -0.318 3.642 3.960 0.001 0.000 0.251 95 G C 0.771 175.675 174.900 0.007 0.000 1.008 95 G CA 0.935 46.038 45.100 0.005 0.000 0.724 95 G HN 0.466 nan 8.290 nan 0.000 0.514 96 T N -2.082 112.476 114.554 0.008 0.000 3.060 96 T HA 0.366 4.717 4.350 0.001 0.000 0.249 96 T C 1.370 176.077 174.700 0.011 0.000 1.079 96 T CA 1.152 63.257 62.100 0.008 0.000 1.013 96 T CB 0.272 69.144 68.868 0.007 0.000 0.975 96 T HN 1.219 nan 8.240 nan 0.000 0.518 97 T N -1.085 113.477 114.554 0.013 0.000 2.816 97 T HA 0.540 4.890 4.350 0.001 0.000 0.282 97 T C 1.807 176.516 174.700 0.016 0.000 0.993 97 T CA -0.086 62.023 62.100 0.016 0.000 0.994 97 T CB 1.016 69.896 68.868 0.019 0.000 1.025 97 T HN 0.101 nan 8.240 nan 0.000 0.529 98 G N -0.269 108.541 108.800 0.016 0.000 2.446 98 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 98 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 98 G C 1.505 176.414 174.900 0.014 0.000 1.168 98 G CA 0.859 45.967 45.100 0.013 0.000 0.771 98 G HN 0.718 nan 8.290 nan 0.000 0.551 99 V N 0.232 120.158 119.914 0.020 0.000 2.515 99 V HA -0.154 3.967 4.120 0.001 0.000 0.250 99 V C 2.868 178.979 176.094 0.029 0.000 1.058 99 V CA 2.101 64.417 62.300 0.027 0.000 1.064 99 V CB -0.634 31.212 31.823 0.038 0.000 0.675 99 V HN 0.486 nan 8.190 nan 0.000 0.461 100 C N -0.762 118.554 119.300 0.026 0.000 2.429 100 C HA -0.098 4.363 4.460 0.001 0.000 0.277 100 C C 2.643 177.645 174.990 0.019 0.000 1.262 100 C CA 1.261 60.293 59.018 0.023 0.000 1.733 100 C CB -0.925 26.826 27.740 0.018 0.000 2.010 100 C HN 0.486 nan 8.230 nan 0.000 0.483 101 V N 0.864 120.787 119.914 0.016 0.000 2.427 101 V HA -0.173 3.947 4.120 0.001 0.000 0.248 101 V C 2.253 178.356 176.094 0.014 0.000 1.051 101 V CA 1.734 64.042 62.300 0.013 0.000 1.048 101 V CB -0.498 31.331 31.823 0.011 0.000 0.666 101 V HN 0.558 nan 8.190 nan 0.000 0.456 102 L N -0.267 120.964 121.223 0.015 0.000 2.179 102 L HA -0.026 4.315 4.340 0.001 0.000 0.208 102 L C 2.650 179.532 176.870 0.020 0.000 1.096 102 L CA 1.175 56.024 54.840 0.015 0.000 0.779 102 L CB -0.704 41.361 42.059 0.010 0.000 0.922 102 L HN 0.341 nan 8.230 nan 0.000 0.443 103 A N 0.287 123.122 122.820 0.025 0.000 1.898 103 A HA -0.088 4.233 4.320 0.001 0.000 0.216 103 A C 2.554 180.152 177.584 0.024 0.000 1.181 103 A CA 1.484 53.539 52.037 0.031 0.000 0.620 103 A CB -0.577 18.447 19.000 0.041 0.000 0.819 103 A HN 0.351 nan 8.150 nan 0.000 0.442 104 A N -0.898 121.933 122.820 0.019 0.000 1.902 104 A HA -0.213 4.108 4.320 0.001 0.000 0.217 104 A C 2.128 179.720 177.584 0.012 0.000 1.181 104 A CA 2.102 54.148 52.037 0.014 0.000 0.623 104 A CB -0.516 18.491 19.000 0.011 0.000 0.818 104 A HN 0.516 nan 8.150 nan 0.000 0.443 105 Q N -0.353 119.455 119.800 0.013 0.000 2.226 105 Q HA 0.016 4.357 4.340 0.001 0.000 0.204 105 Q C 1.681 177.689 176.000 0.013 0.000 0.975 105 Q CA 1.758 57.568 55.803 0.012 0.000 0.866 105 Q CB -0.435 28.311 28.738 0.013 0.000 0.915 105 Q HN 0.584 nan 8.270 nan 0.000 0.440 106 A N -1.419 121.410 122.820 0.015 0.000 2.308 106 A HA 0.475 4.796 4.320 0.001 0.000 0.217 106 A C 1.300 178.889 177.584 0.010 0.000 1.216 106 A CA 0.493 52.538 52.037 0.014 0.000 0.864 106 A CB -0.378 18.634 19.000 0.020 0.000 0.902 106 A HN 0.521 nan 8.150 nan 0.000 0.499 107 G N -1.348 107.458 108.800 0.010 0.000 2.176 107 G HA2 0.097 4.058 3.960 0.001 0.000 0.252 107 G HA3 0.097 4.058 3.960 0.001 0.000 0.252 107 G C 0.317 175.221 174.900 0.007 0.000 1.024 107 G CA 0.500 45.603 45.100 0.006 0.000 0.755 107 G HN 1.565 nan 8.290 nan 0.000 0.507 108 A N -1.075 121.754 122.820 0.015 0.000 2.294 108 A HA 1.025 5.346 4.320 0.001 0.000 0.330 108 A C 0.285 177.894 177.584 0.042 0.000 1.133 108 A CA 0.681 52.732 52.037 0.023 0.000 0.836 108 A CB 1.117 20.135 19.000 0.029 0.000 1.190 108 A HN 1.710 nan 8.150 nan 0.000 0.492 109 K N 0.418 120.861 120.400 0.071 0.000 2.159 109 K HA 0.650 4.971 4.320 0.001 0.000 0.266 109 K C -0.777 175.926 176.600 0.172 0.000 0.975 109 K CA -0.540 55.803 56.287 0.093 0.000 0.865 109 K CB 1.272 33.834 32.500 0.104 0.000 1.087 109 K HN 0.883 nan 8.250 nan 0.000 0.446 110 V N 4.157 124.137 119.914 0.110 0.000 2.407 110 V HA 0.303 4.424 4.120 0.001 0.000 0.278 110 V C -0.162 176.007 176.094 0.125 0.000 1.037 110 V CA -0.734 61.655 62.300 0.147 0.000 0.900 110 V CB 0.780 32.649 31.823 0.078 0.000 0.983 110 V HN 0.900 nan 8.190 nan 0.000 0.459 111 H N 3.380 122.507 119.070 0.095 0.000 2.504 111 H HA 0.447 5.004 4.556 0.001 0.000 0.322 111 H C -0.868 174.502 175.328 0.071 0.000 1.055 111 H CA -0.612 55.504 56.048 0.112 0.000 1.231 111 H CB 2.101 31.986 29.762 0.206 0.000 1.417 111 H HN 0.418 nan 8.280 nan 0.000 0.472 112 V N 6.375 126.353 119.914 0.106 0.000 2.383 112 V HA 0.270 4.390 4.120 0.001 0.000 0.275 112 V C 0.417 176.522 176.094 0.019 0.000 1.036 112 V CA -0.420 61.914 62.300 0.056 0.000 0.889 112 V CB 0.950 32.788 31.823 0.025 0.000 0.985 112 V HN 0.580 nan 8.190 nan 0.000 0.459 113 I N 3.603 124.170 120.570 -0.006 0.000 2.436 113 I HA 0.380 4.551 4.170 0.001 0.000 0.289 113 I C -0.676 175.409 176.117 -0.054 0.000 1.010 113 I CA -0.486 60.773 61.300 -0.070 0.000 1.098 113 I CB 2.085 39.999 38.000 -0.143 0.000 1.266 113 I HN 0.501 nan 8.210 nan 0.000 0.434 114 D N 6.301 126.662 120.400 -0.065 0.000 2.380 114 D HA 0.206 4.846 4.640 0.001 0.000 0.230 114 D C 0.592 176.844 176.300 -0.081 0.000 1.154 114 D CA -0.312 53.656 54.000 -0.053 0.000 0.859 114 D CB 1.531 42.302 40.800 -0.049 0.000 1.045 114 D HN 0.367 nan 8.370 nan 0.000 0.495 115 V N 1.571 121.446 119.914 -0.064 0.000 3.578 115 V HA 0.572 4.693 4.120 0.001 0.000 0.290 115 V C 0.999 177.004 176.094 -0.149 0.000 1.376 115 V CA 0.357 62.588 62.300 -0.115 0.000 1.083 115 V CB 0.342 32.124 31.823 -0.067 0.000 0.911 115 V HN 0.602 nan 8.190 nan 0.000 0.433 116 G N 0.467 109.246 108.800 -0.034 0.000 4.657 116 G HA2 0.199 4.160 3.960 0.001 0.000 0.224 116 G HA3 0.199 4.160 3.960 0.001 0.000 0.224 116 G C -0.288 174.659 174.900 0.078 0.000 1.018 116 G CA -0.546 44.593 45.100 0.065 0.000 1.236 116 G HN 0.331 nan 8.290 nan 0.000 0.677 117 I N 1.106 121.684 120.570 0.014 0.000 2.588 117 I HA 0.121 4.291 4.170 0.001 0.000 0.283 117 I C 0.023 176.134 176.117 -0.010 0.000 1.119 117 I CA -0.050 61.249 61.300 -0.001 0.000 1.419 117 I CB 1.073 39.065 38.000 -0.014 0.000 1.394 117 I HN 0.009 nan 8.210 nan 0.000 0.562 118 D N 6.372 126.757 120.400 -0.025 0.000 2.631 118 D HA 0.559 5.200 4.640 0.001 0.000 0.227 118 D C -0.476 175.795 176.300 -0.048 0.000 1.146 118 D CA 0.126 54.106 54.000 -0.034 0.000 1.009 118 D CB 0.085 40.855 40.800 -0.050 0.000 1.057 118 D HN 0.650 nan 8.370 nan 0.000 0.509 119 A N 2.154 124.952 122.820 -0.037 0.000 2.483 119 A HA 0.401 4.722 4.320 0.001 0.000 0.294 119 A C -0.577 176.989 177.584 -0.030 0.000 1.077 119 A CA -0.839 51.175 52.037 -0.038 0.000 0.633 119 A CB 0.660 19.635 19.000 -0.042 0.000 1.318 119 A HN 0.235 nan 8.150 nan 0.000 0.455 120 E N 0.689 120.872 120.200 -0.028 0.000 2.404 120 E HA 0.344 4.694 4.350 0.001 0.000 0.261 120 E C -2.201 174.384 176.600 -0.025 0.000 1.074 120 E CA -1.264 55.121 56.400 -0.025 0.000 0.917 120 E CB 0.101 29.788 29.700 -0.021 0.000 0.965 120 E HN 0.320 nan 8.360 nan 0.000 0.433 121 P HA -0.037 nan 4.420 nan 0.000 0.265 121 P C -0.776 176.511 177.300 -0.022 0.000 1.187 121 P CA 0.666 63.750 63.100 -0.026 0.000 0.766 121 P CB 0.333 32.018 31.700 -0.026 0.000 0.820 122 I N 5.407 125.964 120.570 -0.022 0.000 2.321 122 I HA 0.260 4.431 4.170 0.001 0.000 0.291 122 I C -2.018 174.089 176.117 -0.016 0.000 0.998 122 I CA -2.488 58.801 61.300 -0.018 0.000 1.227 122 I CB 1.239 39.229 38.000 -0.016 0.000 1.368 122 I HN 0.166 nan 8.210 nan 0.000 0.466 123 P HA 0.135 nan 4.420 nan 0.000 0.268 123 P C 0.824 178.117 177.300 -0.012 0.000 1.204 123 P CA 0.478 63.571 63.100 -0.012 0.000 0.768 123 P CB 0.753 32.447 31.700 -0.011 0.000 0.842 124 G N 0.934 109.728 108.800 -0.011 0.000 2.195 124 G HA2 -0.194 3.767 3.960 0.001 0.000 0.246 124 G HA3 -0.194 3.767 3.960 0.001 0.000 0.246 124 G C 0.015 174.907 174.900 -0.013 0.000 0.984 124 G CA -0.158 44.935 45.100 -0.012 0.000 0.633 124 G HN 0.537 nan 8.290 nan 0.000 0.525 125 V N 1.616 121.521 119.914 -0.014 0.000 2.472 125 V HA 0.554 4.675 4.120 0.001 0.000 0.290 125 V C 1.072 177.152 176.094 -0.023 0.000 1.037 125 V CA -0.762 61.528 62.300 -0.016 0.000 0.908 125 V CB 1.876 33.688 31.823 -0.018 0.000 0.985 125 V HN 0.282 nan 8.190 nan 0.000 0.454 126 V N 4.443 124.339 119.914 -0.029 0.000 2.529 126 V HA 0.064 4.185 4.120 0.001 0.000 0.292 126 V C 0.621 176.666 176.094 -0.082 0.000 1.028 126 V CA -0.075 62.192 62.300 -0.055 0.000 1.074 126 V CB 0.598 32.354 31.823 -0.112 0.000 0.958 126 V HN 0.875 nan 8.190 nan 0.000 0.481 127 N N 5.688 124.346 118.700 -0.070 0.000 2.420 127 N HA 0.383 5.124 4.740 0.001 0.000 0.249 127 N C -0.184 175.266 175.510 -0.100 0.000 1.033 127 N CA -0.067 52.938 53.050 -0.076 0.000 0.944 127 N CB 0.920 39.375 38.487 -0.055 0.000 1.113 127 N HN 0.709 nan 8.380 nan 0.000 0.502 128 M N 2.828 122.354 119.600 -0.124 0.000 2.848 128 M HA 0.149 4.630 4.480 0.001 0.000 0.420 128 M C -0.289 175.910 176.300 -0.168 0.000 1.304 128 M CA -0.460 54.755 55.300 -0.142 0.000 0.844 128 M CB 0.662 33.160 32.600 -0.169 0.000 1.451 128 M HN 0.288 nan 8.290 nan 0.000 0.511 129 R N -0.397 120.009 120.500 -0.157 0.000 2.522 129 R HA 0.190 4.531 4.340 0.001 0.000 0.284 129 R C 0.567 176.698 176.300 -0.282 0.000 1.032 129 R CA -0.304 55.672 56.100 -0.206 0.000 1.049 129 R CB 0.464 30.680 30.300 -0.139 0.000 0.956 129 R HN -0.002 nan 8.270 nan 0.000 0.422 130 V N 1.428 121.038 119.914 -0.506 0.000 2.500 130 V HA 0.142 4.263 4.120 0.001 0.000 0.243 130 V C 0.950 176.805 176.094 -0.398 0.000 1.039 130 V CA 1.759 63.706 62.300 -0.588 0.000 1.053 130 V CB -0.370 30.754 31.823 -1.164 0.000 0.695 130 V HN 0.991 nan 8.190 nan 0.000 0.463 131 A N -1.117 121.489 122.820 -0.357 0.000 2.564 131 A HA 0.583 4.903 4.320 0.001 0.000 0.291 131 A C -0.612 176.997 177.584 0.041 0.000 1.102 131 A CA -0.721 51.282 52.037 -0.056 0.000 0.660 131 A CB 0.806 19.867 19.000 0.101 0.000 1.283 131 A HN 0.050 nan 8.150 nan 0.000 0.430 132 R N 0.873 121.405 120.500 0.054 0.000 3.268 132 R HA 0.420 4.760 4.340 0.001 0.000 0.217 132 R C 0.490 176.836 176.300 0.077 0.000 1.568 132 R CA 1.122 57.248 56.100 0.044 0.000 1.322 132 R CB -0.533 29.774 30.300 0.013 0.000 1.280 132 R HN 1.863 nan 8.270 nan 0.000 0.667 133 G N 0.774 109.659 108.800 0.142 0.000 2.692 133 G HA2 -0.234 3.727 3.960 0.001 0.000 0.686 133 G HA3 -0.234 3.727 3.960 0.001 0.000 0.686 133 G C 0.094 175.036 174.900 0.070 0.000 1.243 133 G CA -0.599 44.541 45.100 0.068 0.000 0.782 133 G HN 0.666 nan 8.290 nan 0.000 0.625 134 C N 0.968 120.090 119.300 -0.297 0.000 2.345 134 C HA 0.998 5.458 4.460 0.001 0.000 0.369 134 C C 1.590 176.457 174.990 -0.205 0.000 1.273 134 C CA 0.095 58.794 59.018 -0.532 0.000 2.310 134 C CB 0.844 27.893 27.740 -1.152 0.000 2.219 134 C HN 2.280 nan 8.230 nan 0.000 0.587 135 G N 0.835 109.544 108.800 -0.152 0.000 2.594 135 G HA2 0.261 4.222 3.960 0.001 0.000 0.243 135 G HA3 0.261 4.222 3.960 0.001 0.000 0.243 135 G C -0.066 174.808 174.900 -0.043 0.000 1.229 135 G CA -0.214 44.851 45.100 -0.058 0.000 0.843 135 G HN 0.995 nan 8.290 nan 0.000 0.578 136 N N 0.916 119.614 118.700 -0.004 0.000 2.399 136 N HA -0.004 4.737 4.740 0.001 0.000 0.259 136 N C 1.851 177.360 175.510 -0.001 0.000 1.160 136 N CA -0.608 52.451 53.050 0.015 0.000 0.946 136 N CB 0.324 38.827 38.487 0.028 0.000 1.156 136 N HN 0.477 nan 8.380 nan 0.000 0.489 137 I N 1.073 121.641 120.570 -0.003 0.000 2.657 137 I HA -0.140 4.031 4.170 0.001 0.000 0.261 137 I C 1.474 177.582 176.117 -0.014 0.000 1.212 137 I CA 1.033 62.324 61.300 -0.014 0.000 1.453 137 I CB -0.281 37.710 38.000 -0.015 0.000 1.092 137 I HN 0.366 nan 8.210 nan 0.000 0.452 138 A N 1.555 124.369 122.820 -0.009 0.000 2.066 138 A HA 0.035 4.356 4.320 0.001 0.000 0.218 138 A C 2.132 179.709 177.584 -0.012 0.000 1.157 138 A CA 1.647 53.676 52.037 -0.013 0.000 0.670 138 A CB -0.464 18.528 19.000 -0.014 0.000 0.804 138 A HN 0.601 nan 8.150 nan 0.000 0.453 139 V N -5.487 114.422 119.914 -0.009 0.000 3.398 139 V HA 0.663 4.783 4.120 0.001 0.000 0.298 139 V C 0.503 176.592 176.094 -0.008 0.000 1.496 139 V CA 0.479 62.775 62.300 -0.007 0.000 1.044 139 V CB -0.323 31.499 31.823 -0.003 0.000 0.880 139 V HN 0.968 nan 8.190 nan 0.000 0.443 140 G N 0.559 109.353 108.800 -0.011 0.000 2.321 140 G HA2 0.454 4.414 3.960 0.001 0.000 0.296 140 G HA3 0.454 4.414 3.960 0.001 0.000 0.296 140 G C -3.565 171.325 174.900 -0.018 0.000 1.287 140 G CA -0.204 44.889 45.100 -0.012 0.000 0.846 140 G HN 0.099 nan 8.290 nan 0.000 0.508 141 P HA 0.416 nan 4.420 nan 0.000 0.277 141 P C 0.760 178.037 177.300 -0.038 0.000 1.240 141 P CA 0.597 63.682 63.100 -0.025 0.000 0.798 141 P CB 1.884 33.575 31.700 -0.015 0.000 0.979 142 A N 3.415 126.198 122.820 -0.062 0.000 1.930 142 A HA 0.028 4.348 4.320 0.001 0.000 0.217 142 A C 1.370 178.877 177.584 -0.128 0.000 1.175 142 A CA 1.710 53.669 52.037 -0.130 0.000 0.627 142 A CB -0.708 18.190 19.000 -0.171 0.000 0.815 142 A HN 0.778 nan 8.150 nan 0.000 0.443 143 M N -3.333 116.246 119.600 -0.035 0.000 3.084 143 M HA 0.470 4.950 4.480 0.001 0.000 0.273 143 M C -0.651 175.681 176.300 0.054 0.000 1.242 143 M CA -0.341 54.994 55.300 0.059 0.000 0.819 143 M CB 1.359 34.072 32.600 0.187 0.000 1.625 143 M HN 0.146 nan 8.290 nan 0.000 0.493 144 S N 0.045 115.787 115.700 0.071 0.000 2.632 144 S HA 0.432 4.903 4.470 0.001 0.000 0.271 144 S C 0.678 175.306 174.600 0.046 0.000 1.260 144 S CA -0.561 57.666 58.200 0.045 0.000 1.010 144 S CB 1.999 65.222 63.200 0.038 0.000 0.965 144 S HN 0.923 nan 8.310 nan 0.000 0.534 145 R N -0.280 120.239 120.500 0.031 0.000 2.091 145 R HA -0.087 4.253 4.340 0.001 0.000 0.238 145 R C 1.894 178.212 176.300 0.029 0.000 1.136 145 R CA 1.252 57.370 56.100 0.029 0.000 0.959 145 R CB -0.634 29.678 30.300 0.020 0.000 0.856 145 R HN 0.735 nan 8.270 nan 0.000 0.437 146 L N 1.329 122.566 121.223 0.024 0.000 2.012 146 L HA -0.225 4.116 4.340 0.001 0.000 0.210 146 L C 2.387 179.268 176.870 0.018 0.000 1.073 146 L CA 1.831 56.681 54.840 0.017 0.000 0.748 146 L CB -0.419 41.647 42.059 0.011 0.000 0.891 146 L HN 0.238 nan 8.230 nan 0.000 0.431 147 Q N -1.540 118.280 119.800 0.032 0.000 2.124 147 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 147 Q C 2.249 178.277 176.000 0.047 0.000 0.977 147 Q CA 1.550 57.373 55.803 0.034 0.000 0.850 147 Q CB -0.301 28.486 28.738 0.082 0.000 0.901 147 Q HN 0.655 nan 8.270 nan 0.000 0.429 148 A N 1.284 124.146 122.820 0.069 0.000 1.873 148 A HA -0.228 4.093 4.320 0.001 0.000 0.215 148 A C 1.829 179.435 177.584 0.037 0.000 1.186 148 A CA 1.493 53.573 52.037 0.071 0.000 0.616 148 A CB -0.429 18.612 19.000 0.068 0.000 0.823 148 A HN 0.330 nan 8.150 nan 0.000 0.442 149 E N -0.147 120.068 120.200 0.025 0.000 2.077 149 E HA -0.137 4.214 4.350 0.001 0.000 0.193 149 E C 2.308 178.908 176.600 0.000 0.000 0.989 149 E CA 0.956 57.363 56.400 0.012 0.000 0.800 149 E CB -0.318 29.388 29.700 0.009 0.000 0.746 149 E HN 0.616 nan 8.360 nan 0.000 0.452 150 A N 1.303 124.120 122.820 -0.005 0.000 1.877 150 A HA -0.180 4.140 4.320 0.001 0.000 0.216 150 A C 2.180 179.747 177.584 -0.029 0.000 1.186 150 A CA 1.138 53.163 52.037 -0.020 0.000 0.620 150 A CB -0.540 18.443 19.000 -0.029 0.000 0.822 150 A HN 0.215 nan 8.150 nan 0.000 0.443 151 L N -0.322 120.883 121.223 -0.031 0.000 2.093 151 L HA -0.056 4.285 4.340 0.001 0.000 0.208 151 L C 2.289 179.144 176.870 -0.025 0.000 1.085 151 L CA 1.437 56.251 54.840 -0.043 0.000 0.755 151 L CB -0.482 41.553 42.059 -0.039 0.000 0.904 151 L HN 0.410 nan 8.230 nan 0.000 0.435 152 L N -1.424 119.794 121.223 -0.009 0.000 2.012 152 L HA -0.257 4.083 4.340 0.001 0.000 0.210 152 L C 2.497 179.355 176.870 -0.020 0.000 1.073 152 L CA 1.371 56.205 54.840 -0.010 0.000 0.748 152 L CB -0.580 41.477 42.059 -0.003 0.000 0.891 152 L HN 0.328 nan 8.230 nan 0.000 0.431 153 L N -0.006 121.207 121.223 -0.018 0.000 2.056 153 L HA -0.224 4.117 4.340 0.001 0.000 0.207 153 L C 2.502 179.363 176.870 -0.015 0.000 1.078 153 L CA 1.704 56.533 54.840 -0.018 0.000 0.749 153 L CB -0.304 41.746 42.059 -0.016 0.000 0.901 153 L HN 0.204 nan 8.230 nan 0.000 0.433 154 E N -0.843 119.346 120.200 -0.018 0.000 2.031 154 E HA -0.189 4.162 4.350 0.001 0.000 0.193 154 E C 2.027 178.631 176.600 0.006 0.000 0.994 154 E CA 2.033 58.426 56.400 -0.012 0.000 0.800 154 E CB -0.343 29.334 29.700 -0.038 0.000 0.752 154 E HN 0.310 nan 8.360 nan 0.000 0.447 155 V N 0.292 120.196 119.914 -0.017 0.000 2.427 155 V HA -0.226 3.894 4.120 0.001 0.000 0.248 155 V C 2.411 178.513 176.094 0.014 0.000 1.051 155 V CA 1.801 64.097 62.300 -0.007 0.000 1.048 155 V CB -0.653 31.147 31.823 -0.037 0.000 0.666 155 V HN 0.242 nan 8.190 nan 0.000 0.456 156 S N -0.117 115.570 115.700 -0.022 0.000 2.359 156 S HA -0.260 4.210 4.470 0.001 0.000 0.224 156 S C 2.485 177.059 174.600 -0.044 0.000 1.035 156 S CA 2.176 60.343 58.200 -0.055 0.000 1.018 156 S CB -0.469 62.697 63.200 -0.056 0.000 0.876 156 S HN 0.729 nan 8.310 nan 0.000 0.448 157 R N 0.330 120.826 120.500 -0.006 0.000 2.075 157 R HA -0.059 4.282 4.340 0.001 0.000 0.232 157 R C 1.981 178.294 176.300 0.022 0.000 1.126 157 R CA 1.969 58.069 56.100 -0.000 0.000 0.963 157 R CB -1.875 28.433 30.300 0.014 0.000 0.858 157 R HN 0.657 nan 8.270 nan 0.000 0.435 158 Y N 1.871 122.136 120.300 -0.059 0.000 2.181 158 Y HA -0.205 4.346 4.550 0.001 0.000 0.288 158 Y C 2.581 178.440 175.900 -0.068 0.000 1.146 158 Y CA 2.500 60.573 58.100 -0.045 0.000 1.164 158 Y CB -0.233 38.205 38.460 -0.036 0.000 0.982 158 Y HN 0.318 nan 8.280 nan 0.000 0.515 159 T N -1.043 113.505 114.554 -0.011 0.000 2.708 159 T HA -0.269 4.082 4.350 0.001 0.000 0.266 159 T C 2.016 176.577 174.700 -0.231 0.000 1.037 159 T CA 1.565 63.528 62.100 -0.229 0.000 1.146 159 T CB -1.119 67.508 68.868 -0.402 0.000 0.865 159 T HN 0.566 nan 8.240 nan 0.000 0.435 160 c N 1.990 120.492 118.600 -0.163 0.000 2.446 160 c HA 0.030 4.601 4.570 0.001 0.000 0.279 160 c C 2.947 177.008 174.090 -0.049 0.000 1.366 160 c CA 0.989 57.267 56.329 -0.086 0.000 1.763 160 c CB -1.481 40.977 42.510 -0.087 0.000 1.929 160 c HN 0.760 nan 8.230 nan 0.000 0.509 161 D N -0.039 120.304 120.400 -0.095 0.000 2.144 161 D HA -0.088 4.553 4.640 0.001 0.000 0.199 161 D C 1.929 178.166 176.300 -0.105 0.000 0.984 161 D CA 1.400 55.340 54.000 -0.101 0.000 0.834 161 D CB -0.528 40.191 40.800 -0.134 0.000 0.955 161 D HN 0.593 nan 8.370 nan 0.000 0.465 162 L N -0.153 120.989 121.223 -0.135 0.000 2.131 162 L HA -0.023 4.317 4.340 0.001 0.000 0.210 162 L C 3.334 180.212 176.870 0.015 0.000 1.092 162 L CA 1.045 55.838 54.840 -0.078 0.000 0.759 162 L CB -0.284 41.752 42.059 -0.038 0.000 0.903 162 L HN 0.372 nan 8.230 nan 0.000 0.435 163 A N -0.561 122.321 122.820 0.104 0.000 1.940 163 A HA -0.290 4.031 4.320 0.001 0.000 0.219 163 A C 2.214 179.803 177.584 0.010 0.000 1.176 163 A CA 1.701 53.788 52.037 0.084 0.000 0.631 163 A CB -0.518 18.558 19.000 0.127 0.000 0.814 163 A HN 0.489 nan 8.150 nan 0.000 0.446 164 Q N -1.113 118.685 119.800 -0.005 0.000 2.488 164 Q HA -0.064 4.276 4.340 0.001 0.000 0.211 164 Q C 1.680 177.667 176.000 -0.021 0.000 0.967 164 Q CA 0.948 56.742 55.803 -0.015 0.000 0.926 164 Q CB -0.185 28.541 28.738 -0.020 0.000 0.992 164 Q HN 0.642 nan 8.270 nan 0.000 0.506 165 R N -0.480 120.004 120.500 -0.027 0.000 2.507 165 R HA 0.299 4.640 4.340 0.001 0.000 0.298 165 R C 1.151 177.432 176.300 -0.032 0.000 0.999 165 R CA 0.804 56.888 56.100 -0.026 0.000 1.082 165 R CB -0.247 30.039 30.300 -0.024 0.000 1.246 165 R HN 0.433 nan 8.270 nan 0.000 0.553 166 G N -1.014 107.762 108.800 -0.040 0.000 2.213 166 G HA2 -0.206 3.755 3.960 0.001 0.000 0.236 166 G HA3 -0.206 3.755 3.960 0.001 0.000 0.236 166 G C 0.336 175.182 174.900 -0.089 0.000 0.991 166 G CA 0.035 45.104 45.100 -0.052 0.000 0.629 166 G HN 0.695 nan 8.290 nan 0.000 0.517 167 V N 2.216 122.054 119.914 -0.127 0.000 2.572 167 V HA 0.453 4.574 4.120 0.001 0.000 0.291 167 V C 1.641 177.557 176.094 -0.297 0.000 1.039 167 V CA 1.467 63.608 62.300 -0.264 0.000 1.055 167 V CB 1.198 32.775 31.823 -0.410 0.000 0.969 167 V HN 0.797 nan 8.190 nan 0.000 0.482 168 T N 1.609 115.982 114.554 -0.303 0.000 2.975 168 T HA 0.329 4.679 4.350 0.001 0.000 0.261 168 T C -0.167 174.397 174.700 -0.228 0.000 0.984 168 T CA -0.077 61.904 62.100 -0.199 0.000 0.911 168 T CB 0.289 69.098 68.868 -0.098 0.000 1.127 168 T HN 0.299 nan 8.240 nan 0.000 0.514 169 L N 1.309 122.305 121.223 -0.377 0.000 2.406 169 L HA 0.748 5.089 4.340 0.001 0.000 0.272 169 L C -1.898 174.743 176.870 -0.381 0.000 0.980 169 L CA -1.409 53.288 54.840 -0.238 0.000 0.831 169 L CB 1.333 43.334 42.059 -0.098 0.000 1.253 169 L HN 0.107 nan 8.230 nan 0.000 0.406 170 F N 2.474 122.437 119.950 0.022 0.000 2.483 170 F HA 0.873 5.401 4.527 0.001 0.000 0.329 170 F C 0.995 176.819 175.800 0.040 0.000 1.064 170 F CA -0.318 57.692 58.000 0.017 0.000 0.986 170 F CB 2.225 41.227 39.000 0.004 0.000 1.218 170 F HN 0.580 nan 8.300 nan 0.000 0.484 171 G N 0.415 109.366 108.800 0.251 0.000 2.638 171 G HA2 0.558 4.518 3.960 0.001 0.000 0.302 171 G HA3 0.558 4.518 3.960 0.001 0.000 0.302 171 G C -2.187 172.809 174.900 0.159 0.000 1.365 171 G CA -0.786 44.416 45.100 0.170 0.000 0.987 171 G HN 0.619 nan 8.290 nan 0.000 0.495 172 V N 0.945 120.932 119.914 0.122 0.000 2.581 172 V HA 0.996 5.116 4.120 0.001 0.000 0.303 172 V C 0.384 176.523 176.094 0.076 0.000 1.041 172 V CA 0.480 62.834 62.300 0.091 0.000 0.907 172 V CB 1.720 33.581 31.823 0.063 0.000 0.994 172 V HN 1.342 nan 8.190 nan 0.000 0.442 173 G N 4.380 113.220 108.800 0.067 0.000 2.687 173 G HA2 0.791 4.751 3.960 0.001 0.000 0.291 173 G HA3 0.791 4.751 3.960 0.001 0.000 0.291 173 G C -1.659 173.272 174.900 0.051 0.000 1.420 173 G CA -0.309 44.826 45.100 0.058 0.000 0.796 173 G HN 0.981 nan 8.290 nan 0.000 0.485 174 E N -1.604 118.625 120.200 0.050 0.000 2.454 174 E HA 0.801 5.152 4.350 0.001 0.000 0.279 174 E C -1.849 174.786 176.600 0.059 0.000 1.029 174 E CA -1.027 55.406 56.400 0.056 0.000 0.831 174 E CB 2.112 31.846 29.700 0.057 0.000 1.405 174 E HN 0.797 nan 8.360 nan 0.000 0.463 175 L N -0.233 121.033 121.223 0.071 0.000 2.614 175 L HA 0.795 5.135 4.340 0.001 0.000 0.264 175 L C -1.253 175.677 176.870 0.100 0.000 0.940 175 L CA 0.593 55.475 54.840 0.070 0.000 0.903 175 L CB 2.071 44.161 42.059 0.052 0.000 1.306 175 L HN 0.958 nan 8.230 nan 0.000 0.410 176 G N 5.252 114.121 108.800 0.114 0.000 1.824 176 G HA2 0.363 4.323 3.960 0.001 0.000 0.294 176 G HA3 0.363 4.323 3.960 0.001 0.000 0.294 176 G C -1.036 173.952 174.900 0.146 0.000 1.796 176 G CA -0.887 44.322 45.100 0.181 0.000 0.919 176 G HN 0.258 nan 8.290 nan 0.000 0.595 177 M N 1.639 121.321 119.600 0.136 0.000 2.251 177 M HA 0.356 4.836 4.480 0.001 0.000 0.343 177 M C 1.453 177.864 176.300 0.186 0.000 1.245 177 M CA 1.222 56.617 55.300 0.158 0.000 1.061 177 M CB 0.126 32.827 32.600 0.169 0.000 1.723 177 M HN 1.973 nan 8.290 nan 0.000 0.449 178 A N 3.219 126.111 122.820 0.120 0.000 3.384 178 A HA -0.242 4.078 4.320 0.001 0.000 0.260 178 A C 1.108 178.561 177.584 -0.219 0.000 1.168 178 A CA 1.202 53.251 52.037 0.020 0.000 1.253 178 A CB -2.395 16.697 19.000 0.152 0.000 1.122 178 A HN 0.924 nan 8.150 nan 0.000 0.934 179 N N 0.875 119.381 118.700 -0.323 0.000 2.573 179 N HA -0.068 4.673 4.740 0.001 0.000 0.187 179 N C 1.141 176.556 175.510 -0.158 0.000 1.107 179 N CA 2.117 54.885 53.050 -0.470 0.000 0.918 179 N CB -1.435 36.861 38.487 -0.319 0.000 0.966 179 N HN 1.080 nan 8.380 nan 0.000 0.448 180 T N -5.154 109.377 114.554 -0.038 0.000 3.085 180 T HA 0.037 4.388 4.350 0.001 0.000 0.263 180 T C 1.528 176.280 174.700 0.087 0.000 1.127 180 T CA 0.915 63.074 62.100 0.098 0.000 1.103 180 T CB -0.600 68.337 68.868 0.115 0.000 0.921 180 T HN 0.079 nan 8.240 nan 0.000 0.510 181 T N 2.928 117.475 114.554 -0.012 0.000 2.698 181 T HA 0.042 4.393 4.350 0.001 0.000 0.260 181 T C -0.434 174.265 174.700 -0.001 0.000 1.044 181 T CA 1.161 63.256 62.100 -0.007 0.000 1.149 181 T CB -1.009 67.836 68.868 -0.039 0.000 0.864 181 T HN 0.410 nan 8.240 nan 0.000 0.419 182 P HA 0.026 nan 4.420 nan 0.000 0.220 182 P C 1.331 178.623 177.300 -0.013 0.000 1.148 182 P CA 1.108 64.196 63.100 -0.019 0.000 0.803 182 P CB -0.125 31.573 31.700 -0.003 0.000 0.782 183 A N 0.954 123.765 122.820 -0.015 0.000 1.877 183 A HA -0.073 4.248 4.320 0.001 0.000 0.216 183 A C 2.532 180.104 177.584 -0.019 0.000 1.186 183 A CA 2.257 54.247 52.037 -0.079 0.000 0.620 183 A CB -1.559 17.359 19.000 -0.137 0.000 0.822 183 A HN 0.228 nan 8.150 nan 0.000 0.443 184 A N -0.227 122.698 122.820 0.175 0.000 1.933 184 A HA 0.174 4.495 4.320 0.001 0.000 0.218 184 A C 2.497 180.135 177.584 0.091 0.000 1.175 184 A CA 2.061 54.245 52.037 0.244 0.000 0.628 184 A CB -0.987 18.139 19.000 0.210 0.000 0.814 184 A HN 1.054 nan 8.150 nan 0.000 0.444 185 A N -0.420 122.418 122.820 0.029 0.000 1.902 185 A HA -0.138 4.183 4.320 0.001 0.000 0.217 185 A C 2.272 179.815 177.584 -0.068 0.000 1.181 185 A CA 1.843 53.866 52.037 -0.022 0.000 0.623 185 A CB -0.552 18.427 19.000 -0.036 0.000 0.818 185 A HN 0.535 nan 8.150 nan 0.000 0.443 186 M N -0.813 118.749 119.600 -0.063 0.000 2.117 186 M HA -0.130 4.351 4.480 0.001 0.000 0.262 186 M C 2.136 178.422 176.300 -0.024 0.000 1.065 186 M CA 1.378 56.612 55.300 -0.110 0.000 1.114 186 M CB -0.507 32.111 32.600 0.029 0.000 1.361 186 M HN 0.255 nan 8.290 nan 0.000 0.408 187 V N -0.337 119.603 119.914 0.043 0.000 2.343 187 V HA -0.271 3.850 4.120 0.001 0.000 0.247 187 V C 2.533 178.644 176.094 0.028 0.000 1.051 187 V CA 2.191 64.539 62.300 0.080 0.000 1.036 187 V CB -0.743 31.140 31.823 0.100 0.000 0.654 187 V HN 0.545 nan 8.190 nan 0.000 0.451 188 S N -0.381 115.322 115.700 0.005 0.000 2.359 188 S HA -0.184 4.287 4.470 0.001 0.000 0.224 188 S C 1.983 176.538 174.600 -0.075 0.000 1.035 188 S CA 2.086 60.271 58.200 -0.026 0.000 1.018 188 S CB -0.234 62.954 63.200 -0.020 0.000 0.876 188 S HN 0.327 nan 8.310 nan 0.000 0.448 189 V N 0.956 120.784 119.914 -0.143 0.000 2.295 189 V HA -0.085 4.035 4.120 0.001 0.000 0.246 189 V C 2.207 178.180 176.094 -0.202 0.000 1.049 189 V CA 1.968 64.132 62.300 -0.227 0.000 1.024 189 V CB -0.956 30.631 31.823 -0.394 0.000 0.648 189 V HN 0.488 nan 8.190 nan 0.000 0.447 190 F N 1.234 121.136 119.950 -0.079 0.000 2.186 190 F HA -0.124 4.404 4.527 0.001 0.000 0.299 190 F C 2.648 178.345 175.800 -0.172 0.000 1.090 190 F CA 1.719 59.663 58.000 -0.094 0.000 1.307 190 F CB -1.181 37.769 39.000 -0.083 0.000 1.019 190 F HN 0.335 nan 8.300 nan 0.000 0.489 191 T N -3.776 110.719 114.554 -0.098 0.000 3.065 191 T HA 0.351 4.701 4.350 0.001 0.000 0.252 191 T C 1.712 176.269 174.700 -0.237 0.000 1.099 191 T CA 0.508 62.317 62.100 -0.485 0.000 1.063 191 T CB -0.115 68.334 68.868 -0.698 0.000 0.948 191 T HN 0.424 nan 8.240 nan 0.000 0.506 192 G N 1.103 109.844 108.800 -0.098 0.000 2.176 192 G HA2 -0.231 3.730 3.960 0.001 0.000 0.252 192 G HA3 -0.231 3.730 3.960 0.001 0.000 0.252 192 G C 0.049 174.934 174.900 -0.026 0.000 1.024 192 G CA 0.191 45.267 45.100 -0.041 0.000 0.755 192 G HN 0.738 nan 8.290 nan 0.000 0.507 193 S N -0.601 115.077 115.700 -0.037 0.000 2.654 193 S HA 0.526 4.997 4.470 0.001 0.000 0.283 193 S C 0.023 174.621 174.600 -0.002 0.000 1.180 193 S CA -0.338 57.859 58.200 -0.005 0.000 1.021 193 S CB 1.777 64.981 63.200 0.006 0.000 1.018 193 S HN 0.490 nan 8.310 nan 0.000 0.532 194 D N 0.624 121.028 120.400 0.007 0.000 2.345 194 D HA 0.436 5.077 4.640 0.001 0.000 0.247 194 D C 1.044 177.348 176.300 0.007 0.000 1.108 194 D CA -0.030 53.972 54.000 0.003 0.000 0.894 194 D CB 0.901 41.703 40.800 0.004 0.000 1.203 194 D HN 0.448 nan 8.370 nan 0.000 0.430 195 A N 3.615 126.436 122.820 0.001 0.000 1.948 195 A HA -0.218 4.102 4.320 0.001 0.000 0.220 195 A C 2.208 179.795 177.584 0.006 0.000 1.177 195 A CA 2.637 54.677 52.037 0.006 0.000 0.636 195 A CB -1.293 17.705 19.000 -0.003 0.000 0.815 195 A HN 0.690 nan 8.150 nan 0.000 0.449 196 K N -1.281 119.119 120.400 0.001 0.000 2.147 196 K HA -0.006 4.315 4.320 0.001 0.000 0.205 196 K C 1.962 178.562 176.600 0.000 0.000 1.049 196 K CA 2.168 58.453 56.287 -0.003 0.000 0.936 196 K CB -1.530 30.968 32.500 -0.004 0.000 0.722 196 K HN 0.877 nan 8.250 nan 0.000 0.446 197 E N 0.193 120.399 120.200 0.010 0.000 2.358 197 E HA 0.162 4.513 4.350 0.001 0.000 0.195 197 E C 1.759 178.373 176.600 0.023 0.000 1.010 197 E CA 1.320 57.730 56.400 0.017 0.000 0.856 197 E CB -0.270 29.446 29.700 0.027 0.000 0.795 197 E HN 0.985 nan 8.360 nan 0.000 0.504 198 V N -3.519 116.412 119.914 0.029 0.000 3.252 198 V HA 0.482 4.603 4.120 0.001 0.000 0.320 198 V C 0.434 176.537 176.094 0.015 0.000 1.459 198 V CA -0.357 61.975 62.300 0.053 0.000 1.095 198 V CB 0.460 32.366 31.823 0.138 0.000 0.997 198 V HN 0.113 nan 8.190 nan 0.000 0.469 199 V N 2.198 122.101 119.914 -0.018 0.000 2.407 199 V HA 0.858 4.978 4.120 0.001 0.000 0.278 199 V C 0.996 177.031 176.094 -0.097 0.000 1.037 199 V CA 0.665 62.941 62.300 -0.040 0.000 0.900 199 V CB 0.917 32.729 31.823 -0.018 0.000 0.983 199 V HN 0.562 nan 8.190 nan 0.000 0.459 200 G N 2.533 111.239 108.800 -0.157 0.000 3.016 200 G HA2 0.593 4.554 3.960 0.001 0.000 0.270 200 G HA3 0.593 4.554 3.960 0.001 0.000 0.270 200 G C 0.639 175.477 174.900 -0.104 0.000 1.352 200 G CA 0.056 45.060 45.100 -0.161 0.000 1.060 200 G HN 0.809 nan 8.290 nan 0.000 0.538 201 I N -0.340 120.178 120.570 -0.087 0.000 3.444 201 I HA 0.444 4.614 4.170 0.001 0.000 0.287 201 I C 2.045 178.136 176.117 -0.044 0.000 1.302 201 I CA 1.156 62.424 61.300 -0.054 0.000 1.368 201 I CB -1.566 36.410 38.000 -0.040 0.000 1.048 201 I HN 1.765 nan 8.210 nan 0.000 0.487 202 G N 0.620 109.386 108.800 -0.056 0.000 2.652 202 G HA2 0.011 3.971 3.960 0.001 0.000 0.318 202 G HA3 0.011 3.971 3.960 0.001 0.000 0.318 202 G C 0.914 175.812 174.900 -0.004 0.000 1.295 202 G CA 0.817 45.903 45.100 -0.023 0.000 0.999 202 G HN 2.281 nan 8.290 nan 0.000 0.548 203 A N 0.422 123.249 122.820 0.012 0.000 3.004 203 A HA 0.539 4.860 4.320 0.001 0.000 0.286 203 A C 0.973 178.567 177.584 0.016 0.000 1.632 203 A CA 0.897 52.947 52.037 0.021 0.000 1.339 203 A CB -0.858 18.164 19.000 0.037 0.000 1.136 203 A HN 1.540 nan 8.150 nan 0.000 0.577 204 N N -0.663 118.041 118.700 0.007 0.000 2.740 204 N HA -0.158 4.583 4.740 0.001 0.000 0.248 204 N C -0.400 175.108 175.510 -0.003 0.000 1.062 204 N CA 0.778 53.830 53.050 0.003 0.000 0.704 204 N CB -1.417 37.076 38.487 0.010 0.000 0.968 204 N HN 0.648 nan 8.380 nan 0.000 0.547 205 L N 0.925 122.140 121.223 -0.012 0.000 2.410 205 L HA 0.323 4.664 4.340 0.001 0.000 0.273 205 L C -1.600 175.257 176.870 -0.022 0.000 1.152 205 L CA -0.890 53.938 54.840 -0.021 0.000 0.855 205 L CB 0.199 42.239 42.059 -0.032 0.000 1.129 205 L HN -0.011 nan 8.230 nan 0.000 0.463 206 P HA 0.124 nan 4.420 nan 0.000 0.267 206 P C -2.157 175.129 177.300 -0.023 0.000 1.200 206 P CA -0.390 62.698 63.100 -0.020 0.000 0.772 206 P CB 0.071 31.759 31.700 -0.020 0.000 0.855 207 P HA -0.193 nan 4.420 nan 0.000 0.218 207 P C 1.510 178.797 177.300 -0.022 0.000 1.148 207 P CA 1.836 64.924 63.100 -0.021 0.000 0.822 207 P CB -0.396 31.295 31.700 -0.016 0.000 0.784 208 S N -1.675 114.012 115.700 -0.022 0.000 2.515 208 S HA 0.067 4.538 4.470 0.001 0.000 0.231 208 S C 1.989 176.571 174.600 -0.029 0.000 0.987 208 S CA 1.351 59.537 58.200 -0.023 0.000 0.936 208 S CB -0.660 62.528 63.200 -0.021 0.000 0.766 208 S HN 0.462 nan 8.310 nan 0.000 0.528 209 R N 0.772 121.251 120.500 -0.034 0.000 2.362 209 R HA 0.510 4.850 4.340 0.001 0.000 0.227 209 R C 1.722 177.995 176.300 -0.045 0.000 0.905 209 R CA 0.414 56.488 56.100 -0.044 0.000 1.067 209 R CB -1.047 29.222 30.300 -0.053 0.000 1.078 209 R HN 0.487 nan 8.270 nan 0.000 0.516 210 I N 1.914 122.462 120.570 -0.038 0.000 2.226 210 I HA -0.218 3.952 4.170 0.001 0.000 0.245 210 I C 1.138 177.235 176.117 -0.034 0.000 1.100 210 I CA 1.641 62.919 61.300 -0.037 0.000 1.374 210 I CB -0.764 37.217 38.000 -0.032 0.000 1.057 210 I HN 0.273 nan 8.210 nan 0.000 0.413 211 D N 0.658 121.040 120.400 -0.031 0.000 2.133 211 D HA -0.226 4.415 4.640 0.001 0.000 0.195 211 D C 1.929 178.210 176.300 -0.032 0.000 0.997 211 D CA 1.404 55.387 54.000 -0.028 0.000 0.840 211 D CB -0.472 40.313 40.800 -0.025 0.000 0.947 211 D HN 0.351 nan 8.370 nan 0.000 0.452 212 N N 0.762 119.439 118.700 -0.039 0.000 2.120 212 N HA -0.171 4.569 4.740 0.001 0.000 0.188 212 N C 1.547 177.029 175.510 -0.047 0.000 1.024 212 N CA 1.342 54.365 53.050 -0.045 0.000 0.852 212 N CB 0.027 38.480 38.487 -0.057 0.000 1.003 212 N HN 0.039 nan 8.380 nan 0.000 0.424 213 K N -0.269 120.102 120.400 -0.048 0.000 2.057 213 K HA -0.066 4.255 4.320 0.001 0.000 0.207 213 K C 1.706 178.286 176.600 -0.032 0.000 1.049 213 K CA 1.174 57.434 56.287 -0.045 0.000 0.931 213 K CB -0.117 32.356 32.500 -0.045 0.000 0.714 213 K HN 0.040 nan 8.250 nan 0.000 0.440 214 V N 1.522 121.419 119.914 -0.028 0.000 2.343 214 V HA -0.259 3.862 4.120 0.001 0.000 0.247 214 V C 2.436 178.517 176.094 -0.021 0.000 1.051 214 V CA 2.507 64.794 62.300 -0.021 0.000 1.036 214 V CB -0.977 30.834 31.823 -0.019 0.000 0.654 214 V HN 0.658 nan 8.190 nan 0.000 0.451 215 D N -0.705 119.680 120.400 -0.025 0.000 2.117 215 D HA -0.158 4.483 4.640 0.001 0.000 0.197 215 D C 2.148 178.433 176.300 -0.026 0.000 0.987 215 D CA 1.675 55.660 54.000 -0.025 0.000 0.829 215 D CB -0.442 40.342 40.800 -0.026 0.000 0.961 215 D HN 0.261 nan 8.370 nan 0.000 0.460 216 V N 0.497 120.393 119.914 -0.030 0.000 2.343 216 V HA -0.192 3.928 4.120 0.001 0.000 0.247 216 V C 2.977 179.055 176.094 -0.026 0.000 1.051 216 V CA 1.486 63.768 62.300 -0.031 0.000 1.036 216 V CB -0.052 31.748 31.823 -0.038 0.000 0.654 216 V HN 0.514 nan 8.190 nan 0.000 0.451 217 V N -0.128 119.772 119.914 -0.023 0.000 2.343 217 V HA -0.265 3.855 4.120 0.001 0.000 0.247 217 V C 2.568 178.648 176.094 -0.023 0.000 1.051 217 V CA 2.082 64.371 62.300 -0.019 0.000 1.036 217 V CB -0.779 31.038 31.823 -0.010 0.000 0.654 217 V HN 0.489 nan 8.190 nan 0.000 0.451 218 R N -0.355 120.132 120.500 -0.022 0.000 2.075 218 R HA -0.108 4.232 4.340 0.001 0.000 0.232 218 R C 2.546 178.832 176.300 -0.025 0.000 1.126 218 R CA 1.362 57.449 56.100 -0.023 0.000 0.963 218 R CB -0.330 29.958 30.300 -0.020 0.000 0.858 218 R HN 0.430 nan 8.270 nan 0.000 0.435 219 R N 0.429 120.915 120.500 -0.023 0.000 2.081 219 R HA -0.080 4.261 4.340 0.001 0.000 0.235 219 R C 2.342 178.628 176.300 -0.025 0.000 1.131 219 R CA 1.496 57.583 56.100 -0.022 0.000 0.960 219 R CB -0.375 29.913 30.300 -0.021 0.000 0.856 219 R HN 0.213 nan 8.270 nan 0.000 0.436 220 A N 0.809 123.613 122.820 -0.026 0.000 1.940 220 A HA -0.161 4.160 4.320 0.001 0.000 0.219 220 A C 2.118 179.679 177.584 -0.037 0.000 1.176 220 A CA 1.354 53.373 52.037 -0.029 0.000 0.631 220 A CB -0.482 18.500 19.000 -0.029 0.000 0.814 220 A HN 0.217 nan 8.150 nan 0.000 0.446 221 I N -0.603 119.943 120.570 -0.041 0.000 2.233 221 I HA -0.202 3.969 4.170 0.001 0.000 0.243 221 I C 2.984 179.076 176.117 -0.042 0.000 1.093 221 I CA 0.906 62.176 61.300 -0.050 0.000 1.380 221 I CB -0.361 37.607 38.000 -0.054 0.000 1.067 221 I HN 0.343 nan 8.210 nan 0.000 0.413 222 A N 1.187 123.987 122.820 -0.033 0.000 1.877 222 A HA -0.178 4.142 4.320 0.001 0.000 0.216 222 A C 2.305 179.874 177.584 -0.025 0.000 1.186 222 A CA 1.576 53.596 52.037 -0.027 0.000 0.620 222 A CB -0.839 18.148 19.000 -0.022 0.000 0.822 222 A HN 0.374 nan 8.150 nan 0.000 0.443 223 I N -0.155 120.401 120.570 -0.024 0.000 2.252 223 I HA -0.214 3.957 4.170 0.001 0.000 0.245 223 I C 1.889 177.992 176.117 -0.023 0.000 1.102 223 I CA 1.187 62.474 61.300 -0.021 0.000 1.385 223 I CB -0.398 37.591 38.000 -0.019 0.000 1.064 223 I HN 0.371 nan 8.210 nan 0.000 0.414 224 N N 0.201 118.884 118.700 -0.029 0.000 2.415 224 N HA -0.066 4.675 4.740 0.001 0.000 0.176 224 N C -0.006 175.482 175.510 -0.035 0.000 1.042 224 N CA 0.327 53.358 53.050 -0.032 0.000 0.902 224 N CB 0.143 38.608 38.487 -0.038 0.000 0.986 224 N HN 0.225 nan 8.380 nan 0.000 0.447 225 Q N 0.311 120.087 119.800 -0.040 0.000 2.453 225 Q HA -0.123 4.218 4.340 0.001 0.000 0.330 225 Q C -2.371 173.599 176.000 -0.050 0.000 1.417 225 Q CA 0.464 56.243 55.803 -0.041 0.000 0.902 225 Q CB -1.621 27.100 28.738 -0.029 0.000 1.154 225 Q HN 0.441 nan 8.270 nan 0.000 0.395 226 P HA 0.069 nan 4.420 nan 0.000 0.275 226 P C 0.021 177.267 177.300 -0.090 0.000 1.227 226 P CA -0.217 62.830 63.100 -0.089 0.000 0.781 226 P CB 0.656 32.274 31.700 -0.135 0.000 0.906 227 N N 3.972 122.632 118.700 -0.066 0.000 2.406 227 N HA 0.154 4.895 4.740 0.001 0.000 0.251 227 N C -1.763 173.718 175.510 -0.049 0.000 1.069 227 N CA -2.455 50.569 53.050 -0.043 0.000 0.947 227 N CB 0.345 38.824 38.487 -0.014 0.000 1.111 227 N HN 0.132 nan 8.380 nan 0.000 0.497 228 P HA -0.117 nan 4.420 nan 0.000 0.221 228 P C 0.975 178.353 177.300 0.129 0.000 1.145 228 P CA 1.374 64.459 63.100 -0.025 0.000 0.795 228 P CB 0.254 31.947 31.700 -0.012 0.000 0.775 229 R N -0.307 120.242 120.500 0.081 0.000 2.299 229 R HA 0.035 4.375 4.340 0.001 0.000 0.197 229 R C 0.724 177.081 176.300 0.095 0.000 0.971 229 R CA 0.921 57.076 56.100 0.090 0.000 1.030 229 R CB -1.118 29.214 30.300 0.052 0.000 0.932 229 R HN 0.123 nan 8.270 nan 0.000 0.477 230 D N -0.999 119.460 120.400 0.099 0.000 2.446 230 D HA 0.314 4.954 4.640 0.001 0.000 0.251 230 D C 1.239 177.625 176.300 0.144 0.000 1.137 230 D CA -0.084 53.970 54.000 0.090 0.000 0.890 230 D CB 0.995 41.824 40.800 0.048 0.000 1.071 230 D HN 0.060 nan 8.370 nan 0.000 0.528 231 G N 3.028 111.944 108.800 0.194 0.000 2.450 231 G HA2 -0.215 3.746 3.960 0.001 0.000 0.220 231 G HA3 -0.215 3.746 3.960 0.001 0.000 0.220 231 G C 1.558 176.571 174.900 0.188 0.000 1.130 231 G CA 0.490 45.761 45.100 0.286 0.000 0.760 231 G HN 0.602 nan 8.290 nan 0.000 0.557 232 I N 0.456 121.089 120.570 0.103 0.000 2.353 232 I HA -0.084 4.087 4.170 0.001 0.000 0.248 232 I C 2.361 178.511 176.117 0.055 0.000 1.119 232 I CA 1.291 62.634 61.300 0.071 0.000 1.417 232 I CB -0.158 37.870 38.000 0.047 0.000 1.078 232 I HN 0.128 nan 8.210 nan 0.000 0.421 233 D N 0.651 121.077 120.400 0.044 0.000 2.117 233 D HA -0.150 4.490 4.640 0.001 0.000 0.197 233 D C 2.159 178.453 176.300 -0.010 0.000 0.987 233 D CA 1.184 55.193 54.000 0.014 0.000 0.829 233 D CB 0.197 41.000 40.800 0.005 0.000 0.961 233 D HN 0.053 nan 8.370 nan 0.000 0.460 234 V N 0.418 120.320 119.914 -0.020 0.000 2.261 234 V HA -0.215 3.905 4.120 0.001 0.000 0.246 234 V C 2.668 178.737 176.094 -0.042 0.000 1.047 234 V CA 1.310 63.545 62.300 -0.109 0.000 1.015 234 V CB -0.628 31.009 31.823 -0.309 0.000 0.642 234 V HN 0.299 nan 8.190 nan 0.000 0.446 235 L N 1.000 122.250 121.223 0.045 0.000 2.012 235 L HA -0.214 4.126 4.340 0.001 0.000 0.210 235 L C 2.776 179.660 176.870 0.023 0.000 1.073 235 L CA 2.162 57.034 54.840 0.055 0.000 0.748 235 L CB -0.709 41.402 42.059 0.086 0.000 0.891 235 L HN 0.584 nan 8.230 nan 0.000 0.431 236 S N -1.009 114.705 115.700 0.024 0.000 2.423 236 S HA -0.173 4.298 4.470 0.001 0.000 0.231 236 S C 1.905 176.499 174.600 -0.010 0.000 1.014 236 S CA 0.905 59.115 58.200 0.018 0.000 0.965 236 S CB -0.124 63.093 63.200 0.029 0.000 0.785 236 S HN 0.372 nan 8.310 nan 0.000 0.495 237 K N 0.274 120.661 120.400 -0.022 0.000 2.078 237 K HA 0.228 4.549 4.320 0.001 0.000 0.203 237 K C 0.902 177.475 176.600 -0.044 0.000 1.043 237 K CA 1.079 57.345 56.287 -0.035 0.000 0.960 237 K CB 0.196 32.670 32.500 -0.042 0.000 0.761 237 K HN 0.253 nan 8.250 nan 0.000 0.448 238 V N 0.272 120.154 119.914 -0.053 0.000 3.159 238 V HA 0.227 4.348 4.120 0.001 0.000 0.333 238 V C 0.553 176.627 176.094 -0.033 0.000 1.424 238 V CA -0.216 62.054 62.300 -0.050 0.000 1.125 238 V CB 0.542 32.324 31.823 -0.069 0.000 1.075 238 V HN 0.322 nan 8.190 nan 0.000 0.482 239 G N 0.073 108.859 108.800 -0.024 0.000 2.945 239 G HA2 0.764 4.725 3.960 0.001 0.000 0.156 239 G HA3 0.764 4.725 3.960 0.001 0.000 0.156 239 G C -0.024 174.877 174.900 0.002 0.000 1.375 239 G CA -0.096 45.007 45.100 0.005 0.000 1.039 239 G HN 0.662 nan 8.290 nan 0.000 0.586 240 G N -2.617 106.181 108.800 -0.004 0.000 2.623 240 G HA2 0.434 4.395 3.960 0.001 0.000 0.290 240 G HA3 0.434 4.395 3.960 0.001 0.000 0.290 240 G C 0.076 174.917 174.900 -0.097 0.000 1.437 240 G CA -0.625 44.389 45.100 -0.144 0.000 0.798 240 G HN 0.302 nan 8.290 nan 0.000 0.488 241 F N 0.349 120.242 119.950 -0.094 0.000 2.134 241 F HA -0.087 4.441 4.527 0.001 0.000 0.299 241 F C 2.743 178.519 175.800 -0.039 0.000 1.097 241 F CA 1.401 59.358 58.000 -0.072 0.000 1.264 241 F CB 0.142 39.079 39.000 -0.104 0.000 1.001 241 F HN 0.529 nan 8.300 nan 0.000 0.479 242 D N 0.669 121.159 120.400 0.149 0.000 2.117 242 D HA -0.173 4.468 4.640 0.001 0.000 0.197 242 D C 1.956 178.315 176.300 0.098 0.000 0.987 242 D CA 1.073 55.145 54.000 0.119 0.000 0.829 242 D CB -0.949 39.939 40.800 0.145 0.000 0.961 242 D HN 0.111 nan 8.370 nan 0.000 0.460 243 L N 0.589 121.875 121.223 0.106 0.000 2.046 243 L HA -0.081 4.260 4.340 0.001 0.000 0.208 243 L C 2.719 179.625 176.870 0.060 0.000 1.077 243 L CA 0.746 55.627 54.840 0.069 0.000 0.747 243 L CB -0.908 41.191 42.059 0.068 0.000 0.896 243 L HN 0.009 nan 8.230 nan 0.000 0.432 244 V N -0.276 119.686 119.914 0.081 0.000 2.343 244 V HA -0.218 3.903 4.120 0.001 0.000 0.247 244 V C 2.583 178.705 176.094 0.047 0.000 1.051 244 V CA 1.800 64.144 62.300 0.074 0.000 1.036 244 V CB -1.373 30.518 31.823 0.113 0.000 0.654 244 V HN 0.564 nan 8.190 nan 0.000 0.451 245 G N -0.581 108.249 108.800 0.051 0.000 2.440 245 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 245 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 245 G C 1.603 176.506 174.900 0.004 0.000 1.154 245 G CA 1.220 46.330 45.100 0.016 0.000 0.767 245 G HN 0.450 nan 8.290 nan 0.000 0.552 246 M N 0.341 119.950 119.600 0.015 0.000 2.132 246 M HA -0.050 4.430 4.480 0.001 0.000 0.263 246 M C 2.768 179.062 176.300 -0.009 0.000 1.065 246 M CA 1.629 56.932 55.300 0.005 0.000 1.122 246 M CB -0.655 31.951 32.600 0.010 0.000 1.365 246 M HN 0.112 nan 8.290 nan 0.000 0.411 247 T N 0.500 115.051 114.554 -0.004 0.000 2.720 247 T HA -0.110 4.241 4.350 0.001 0.000 0.268 247 T C 1.850 176.533 174.700 -0.028 0.000 1.037 247 T CA 1.635 63.727 62.100 -0.014 0.000 1.144 247 T CB -0.765 68.104 68.868 0.002 0.000 0.864 247 T HN 0.652 nan 8.240 nan 0.000 0.444 248 G N 0.946 109.731 108.800 -0.025 0.000 2.422 248 G HA2 -0.162 3.798 3.960 0.001 0.000 0.218 248 G HA3 -0.162 3.798 3.960 0.001 0.000 0.218 248 G C 1.697 176.551 174.900 -0.077 0.000 1.146 248 G CA 0.781 45.855 45.100 -0.042 0.000 0.769 248 G HN 0.437 nan 8.290 nan 0.000 0.547 249 V N 1.093 120.959 119.914 -0.081 0.000 2.343 249 V HA -0.233 3.888 4.120 0.001 0.000 0.247 249 V C 2.906 178.894 176.094 -0.177 0.000 1.051 249 V CA 2.173 64.385 62.300 -0.148 0.000 1.036 249 V CB -0.418 31.344 31.823 -0.103 0.000 0.654 249 V HN 0.390 nan 8.190 nan 0.000 0.451 250 M N -0.852 118.689 119.600 -0.099 0.000 2.117 250 M HA -0.153 4.328 4.480 0.001 0.000 0.262 250 M C 2.151 178.391 176.300 -0.099 0.000 1.065 250 M CA 1.899 57.154 55.300 -0.075 0.000 1.114 250 M CB -0.457 32.124 32.600 -0.031 0.000 1.361 250 M HN 0.256 nan 8.290 nan 0.000 0.408 251 L N -0.648 120.519 121.223 -0.094 0.000 2.056 251 L HA -0.080 4.260 4.340 0.001 0.000 0.207 251 L C 2.710 179.494 176.870 -0.144 0.000 1.078 251 L CA 1.224 56.005 54.840 -0.098 0.000 0.749 251 L CB -1.272 40.745 42.059 -0.070 0.000 0.901 251 L HN 0.407 nan 8.230 nan 0.000 0.433 252 G N -0.200 108.501 108.800 -0.165 0.000 2.421 252 G HA2 -0.253 3.707 3.960 0.001 0.000 0.216 252 G HA3 -0.253 3.707 3.960 0.001 0.000 0.216 252 G C 1.791 176.529 174.900 -0.269 0.000 1.171 252 G CA 0.838 45.817 45.100 -0.203 0.000 0.775 252 G HN 0.448 nan 8.290 nan 0.000 0.543 253 A N 1.211 123.824 122.820 -0.346 0.000 1.908 253 A HA 0.207 4.527 4.320 0.001 0.000 0.218 253 A C 2.833 180.236 177.584 -0.302 0.000 1.181 253 A CA 2.464 54.311 52.037 -0.317 0.000 0.627 253 A CB -0.874 17.974 19.000 -0.253 0.000 0.818 253 A HN 0.846 nan 8.150 nan 0.000 0.445 254 A N -0.216 122.383 122.820 -0.369 0.000 1.902 254 A HA -0.161 4.160 4.320 0.001 0.000 0.217 254 A C 2.173 179.386 177.584 -0.619 0.000 1.181 254 A CA 2.185 53.775 52.037 -0.745 0.000 0.623 254 A CB -0.453 18.302 19.000 -0.408 0.000 0.818 254 A HN 0.482 nan 8.150 nan 0.000 0.443 255 R N -0.336 119.970 120.500 -0.323 0.000 2.096 255 R HA -0.107 4.234 4.340 0.001 0.000 0.235 255 R C 1.797 177.984 176.300 -0.188 0.000 1.127 255 R CA 2.061 58.035 56.100 -0.211 0.000 0.968 255 R CB -1.540 28.676 30.300 -0.140 0.000 0.861 255 R HN 0.455 nan 8.270 nan 0.000 0.440 256 c N 0.029 118.514 118.600 -0.192 0.000 2.522 256 c HA 0.310 4.881 4.570 0.001 0.000 0.271 256 c C 1.236 175.263 174.090 -0.104 0.000 1.425 256 c CA 0.786 57.049 56.329 -0.110 0.000 1.751 256 c CB -1.494 40.979 42.510 -0.061 0.000 1.775 256 c HN 0.788 nan 8.230 nan 0.000 0.557 257 G N 0.944 109.592 108.800 -0.255 0.000 2.221 257 G HA2 -0.233 3.728 3.960 0.001 0.000 0.265 257 G HA3 -0.233 3.728 3.960 0.001 0.000 0.265 257 G C -0.240 174.693 174.900 0.055 0.000 1.041 257 G CA 0.362 45.362 45.100 -0.167 0.000 0.807 257 G HN 0.540 nan 8.290 nan 0.000 0.502 258 L N 0.235 121.461 121.223 0.006 0.000 2.323 258 L HA 0.649 4.990 4.340 0.001 0.000 0.265 258 L C -1.917 175.130 176.870 0.295 0.000 1.012 258 L CA -2.703 52.256 54.840 0.197 0.000 0.820 258 L CB 2.580 44.791 42.059 0.252 0.000 1.334 258 L HN -0.070 nan 8.230 nan 0.000 0.427 259 P HA 0.210 nan 4.420 nan 0.000 0.278 259 P C -1.269 176.198 177.300 0.279 0.000 1.238 259 P CA -0.271 62.987 63.100 0.262 0.000 0.794 259 P CB 1.742 33.543 31.700 0.168 0.000 0.955 260 V N 3.525 123.578 119.914 0.232 0.000 2.531 260 V HA 0.324 4.445 4.120 0.001 0.000 0.301 260 V C 0.333 176.530 176.094 0.171 0.000 1.034 260 V CA -0.776 61.654 62.300 0.217 0.000 0.865 260 V CB 1.806 33.717 31.823 0.147 0.000 0.995 260 V HN 0.417 nan 8.190 nan 0.000 0.424 261 L N 5.088 126.413 121.223 0.170 0.000 2.276 261 L HA 0.483 4.824 4.340 0.001 0.000 0.286 261 L C -0.037 176.920 176.870 0.144 0.000 1.061 261 L CA -0.220 54.713 54.840 0.156 0.000 0.807 261 L CB 1.214 43.365 42.059 0.153 0.000 1.177 261 L HN 0.485 nan 8.230 nan 0.000 0.429 262 L N 2.360 123.667 121.223 0.140 0.000 2.475 262 L HA 0.179 4.519 4.340 0.001 0.000 0.253 262 L C 0.305 177.269 176.870 0.156 0.000 1.198 262 L CA 0.096 55.016 54.840 0.133 0.000 0.814 262 L CB 0.752 42.902 42.059 0.153 0.000 1.134 262 L HN 0.655 nan 8.230 nan 0.000 0.478 263 D N -0.682 119.787 120.400 0.114 0.000 3.435 263 D HA 0.320 4.961 4.640 0.001 0.000 0.209 263 D C 0.308 176.638 176.300 0.050 0.000 1.157 263 D CA 0.405 54.497 54.000 0.153 0.000 1.322 263 D CB 0.263 41.124 40.800 0.101 0.000 0.924 263 D HN 0.505 nan 8.370 nan 0.000 0.180 264 G N -1.034 107.699 108.800 -0.112 0.000 2.940 264 G HA2 0.197 4.157 3.960 0.001 0.000 0.164 264 G HA3 0.197 4.157 3.960 0.001 0.000 0.164 264 G C 0.545 174.764 174.900 -1.135 0.000 1.326 264 G CA -0.226 44.570 45.100 -0.506 0.000 1.020 264 G HN 0.368 nan 8.290 nan 0.000 0.586 265 F N -0.037 119.377 119.950 -0.893 0.000 2.091 265 F HA -0.146 4.382 4.527 0.001 0.000 0.299 265 F C 2.501 178.060 175.800 -0.402 0.000 1.103 265 F CA 1.250 58.840 58.000 -0.682 0.000 1.228 265 F CB 0.133 38.992 39.000 -0.236 0.000 0.984 265 F HN 0.001 nan 8.300 nan 0.000 0.477 266 L N 0.256 121.299 121.223 -0.300 0.000 2.042 266 L HA -0.220 4.120 4.340 0.001 0.000 0.210 266 L C 2.812 179.530 176.870 -0.254 0.000 1.076 266 L CA 2.133 56.820 54.840 -0.256 0.000 0.749 266 L CB -2.226 39.782 42.059 -0.084 0.000 0.893 266 L HN 0.387 nan 8.230 nan 0.000 0.432 267 S N -1.365 114.182 115.700 -0.255 0.000 2.423 267 S HA -0.176 4.295 4.470 0.001 0.000 0.231 267 S C 2.099 176.656 174.600 -0.072 0.000 1.014 267 S CA 0.596 58.714 58.200 -0.137 0.000 0.965 267 S CB -0.720 62.430 63.200 -0.083 0.000 0.785 267 S HN 0.502 nan 8.310 nan 0.000 0.495 268 Y N 2.676 122.867 120.300 -0.181 0.000 2.200 268 Y HA -0.136 4.415 4.550 0.001 0.000 0.290 268 Y C 3.345 179.111 175.900 -0.223 0.000 1.137 268 Y CA 0.741 58.719 58.100 -0.203 0.000 1.163 268 Y CB -0.454 37.868 38.460 -0.229 0.000 0.988 268 Y HN 0.540 nan 8.280 nan 0.000 0.518 269 S N 0.476 116.073 115.700 -0.171 0.000 2.382 269 S HA -0.192 4.279 4.470 0.001 0.000 0.228 269 S C 2.108 176.680 174.600 -0.047 0.000 1.027 269 S CA 0.768 58.892 58.200 -0.126 0.000 0.991 269 S CB -0.635 62.433 63.200 -0.219 0.000 0.823 269 S HN 0.372 nan 8.310 nan 0.000 0.469 270 A N 1.881 124.665 122.820 -0.059 0.000 1.930 270 A HA 0.417 4.738 4.320 0.001 0.000 0.217 270 A C 2.497 180.047 177.584 -0.057 0.000 1.175 270 A CA 1.492 53.510 52.037 -0.032 0.000 0.627 270 A CB -1.330 17.657 19.000 -0.023 0.000 0.815 270 A HN 0.859 nan 8.150 nan 0.000 0.443 271 A N -0.329 122.458 122.820 -0.054 0.000 1.968 271 A HA 0.063 4.383 4.320 0.001 0.000 0.217 271 A C 2.118 179.608 177.584 -0.156 0.000 1.169 271 A CA 1.217 53.214 52.037 -0.067 0.000 0.638 271 A CB -0.507 18.482 19.000 -0.017 0.000 0.812 271 A HN 0.454 nan 8.150 nan 0.000 0.446 272 L N -0.755 120.337 121.223 -0.219 0.000 2.046 272 L HA -0.216 4.125 4.340 0.001 0.000 0.208 272 L C 3.112 179.522 176.870 -0.766 0.000 1.077 272 L CA 1.149 55.722 54.840 -0.445 0.000 0.747 272 L CB -0.507 41.292 42.059 -0.433 0.000 0.896 272 L HN 0.446 nan 8.230 nan 0.000 0.432 273 A N -0.128 122.320 122.820 -0.620 0.000 1.877 273 A HA -0.160 4.161 4.320 0.001 0.000 0.216 273 A C 2.523 179.978 177.584 -0.215 0.000 1.186 273 A CA 1.680 53.467 52.037 -0.416 0.000 0.620 273 A CB -0.751 18.259 19.000 0.017 0.000 0.822 273 A HN 0.400 nan 8.150 nan 0.000 0.443 274 A N -0.980 121.752 122.820 -0.147 0.000 1.902 274 A HA -0.196 4.124 4.320 0.001 0.000 0.217 274 A C 2.269 179.796 177.584 -0.094 0.000 1.181 274 A CA 1.774 53.758 52.037 -0.088 0.000 0.623 274 A CB -1.277 17.687 19.000 -0.060 0.000 0.818 274 A HN 0.612 nan 8.150 nan 0.000 0.443 275 C N -1.330 117.891 119.300 -0.132 0.000 2.446 275 C HA -0.014 4.447 4.460 0.001 0.000 0.279 275 C C 2.773 177.697 174.990 -0.109 0.000 1.366 275 C CA 1.256 60.211 59.018 -0.105 0.000 1.763 275 C CB -0.904 26.770 27.740 -0.111 0.000 1.929 275 C HN 0.764 nan 8.230 nan 0.000 0.509 276 Q N 1.139 120.835 119.800 -0.174 0.000 2.083 276 Q HA 0.019 4.360 4.340 0.001 0.000 0.198 276 Q C 1.840 177.818 176.000 -0.037 0.000 0.969 276 Q CA 1.661 57.396 55.803 -0.113 0.000 0.838 276 Q CB -0.370 28.273 28.738 -0.158 0.000 0.900 276 Q HN 0.655 nan 8.270 nan 0.000 0.436 277 I N -0.170 120.377 120.570 -0.038 0.000 2.252 277 I HA -0.056 4.115 4.170 0.001 0.000 0.245 277 I C 0.375 176.486 176.117 -0.010 0.000 1.102 277 I CA 0.883 62.178 61.300 -0.008 0.000 1.385 277 I CB 0.030 38.027 38.000 -0.006 0.000 1.064 277 I HN 0.176 nan 8.210 nan 0.000 0.414 278 A N -0.181 122.627 122.820 -0.019 0.000 2.611 278 A HA 0.476 4.796 4.320 0.001 0.000 0.282 278 A C -2.176 175.405 177.584 -0.005 0.000 1.114 278 A CA -0.869 51.163 52.037 -0.009 0.000 0.800 278 A CB 0.437 19.432 19.000 -0.009 0.000 1.325 278 A HN -0.108 nan 8.150 nan 0.000 0.411 279 P HA -0.138 nan 4.420 nan 0.000 0.219 279 P C 1.619 178.932 177.300 0.022 0.000 1.146 279 P CA 1.811 64.910 63.100 -0.000 0.000 0.808 279 P CB 0.337 32.036 31.700 -0.001 0.000 0.779 280 A N -0.830 122.013 122.820 0.038 0.000 2.225 280 A HA -0.094 4.227 4.320 0.001 0.000 0.215 280 A C 2.048 179.726 177.584 0.156 0.000 1.164 280 A CA 1.126 53.212 52.037 0.082 0.000 0.710 280 A CB -1.381 17.664 19.000 0.076 0.000 0.780 280 A HN 0.072 nan 8.150 nan 0.000 0.473 281 V N -0.492 119.487 119.914 0.109 0.000 2.719 281 V HA -0.144 3.976 4.120 0.001 0.000 0.252 281 V C 2.491 178.697 176.094 0.186 0.000 1.065 281 V CA 1.747 64.142 62.300 0.158 0.000 1.086 281 V CB -0.709 31.143 31.823 0.049 0.000 0.700 281 V HN 0.616 nan 8.190 nan 0.000 0.467 282 R N 1.608 122.156 120.500 0.080 0.000 2.113 282 R HA -0.175 4.166 4.340 0.001 0.000 0.244 282 R C -0.273 176.024 176.300 -0.006 0.000 1.142 282 R CA 2.321 58.436 56.100 0.025 0.000 0.953 282 R CB -1.868 28.426 30.300 -0.011 0.000 0.860 282 R HN 0.378 nan 8.270 nan 0.000 0.438 283 P HA -0.105 nan 4.420 nan 0.000 0.221 283 P C 0.265 177.345 177.300 -0.366 0.000 1.145 283 P CA 1.208 64.155 63.100 -0.255 0.000 0.795 283 P CB -0.068 31.398 31.700 -0.389 0.000 0.775 284 Y N -2.250 118.056 120.300 0.010 0.000 2.482 284 Y HA 0.122 4.673 4.550 0.001 0.000 0.270 284 Y C 0.878 176.799 175.900 0.035 0.000 1.152 284 Y CA -0.423 57.692 58.100 0.024 0.000 1.292 284 Y CB -0.286 38.186 38.460 0.021 0.000 1.070 284 Y HN -0.149 nan 8.280 nan 0.000 0.528 285 L N 1.249 122.545 121.223 0.121 0.000 2.349 285 L HA 0.253 4.594 4.340 0.001 0.000 0.275 285 L C -0.275 176.638 176.870 0.071 0.000 1.115 285 L CA -0.492 54.402 54.840 0.090 0.000 0.820 285 L CB 0.474 42.563 42.059 0.050 0.000 1.135 285 L HN 0.028 nan 8.230 nan 0.000 0.445 286 I N 5.544 126.173 120.570 0.098 0.000 2.447 286 I HA 0.349 4.520 4.170 0.001 0.000 0.287 286 I C -2.236 173.946 176.117 0.108 0.000 1.023 286 I CA -1.808 59.564 61.300 0.120 0.000 1.083 286 I CB 2.308 40.415 38.000 0.179 0.000 1.245 286 I HN 0.435 nan 8.210 nan 0.000 0.434 287 P HA 0.162 nan 4.420 nan 0.000 0.274 287 P C -0.099 177.257 177.300 0.095 0.000 1.237 287 P CA -0.135 62.954 63.100 -0.017 0.000 0.793 287 P CB 1.806 33.385 31.700 -0.201 0.000 0.977 288 S N 0.375 116.176 115.700 0.168 0.000 3.226 288 S HA 0.142 4.612 4.470 0.001 0.000 0.195 288 S C 0.782 175.572 174.600 0.317 0.000 0.793 288 S CA -0.116 58.260 58.200 0.293 0.000 0.816 288 S CB -0.600 62.786 63.200 0.309 0.000 0.847 288 S HN 0.767 nan 8.310 nan 0.000 0.630 289 H N -0.133 119.034 119.070 0.162 0.000 2.797 289 H HA 0.632 5.188 4.556 0.001 0.000 0.362 289 H C -1.929 173.504 175.328 0.176 0.000 1.183 289 H CA -1.326 54.823 56.048 0.168 0.000 1.197 289 H CB 0.956 30.812 29.762 0.158 0.000 1.835 289 H HN 0.356 nan 8.280 nan 0.000 0.567 290 F N 1.998 121.867 119.950 -0.136 0.000 2.313 290 F HA 0.244 4.771 4.527 0.001 0.000 0.369 290 F C 0.697 176.419 175.800 -0.129 0.000 1.109 290 F CA -0.340 57.533 58.000 -0.212 0.000 1.132 290 F CB 0.663 39.393 39.000 -0.451 0.000 1.291 290 F HN 0.614 nan 8.300 nan 0.000 0.496 291 S N 3.834 119.528 115.700 -0.010 0.000 2.563 291 S HA 0.271 4.741 4.470 0.001 0.000 0.284 291 S C 1.229 175.969 174.600 0.234 0.000 1.331 291 S CA 0.138 58.389 58.200 0.086 0.000 1.047 291 S CB 0.780 63.985 63.200 0.008 0.000 0.859 291 S HN 0.835 nan 8.310 nan 0.000 0.514 292 A N 3.048 125.970 122.820 0.169 0.000 2.238 292 A HA 0.215 4.536 4.320 0.001 0.000 0.208 292 A C 0.680 178.285 177.584 0.034 0.000 1.177 292 A CA 0.108 52.214 52.037 0.116 0.000 0.804 292 A CB -0.381 18.671 19.000 0.087 0.000 0.823 292 A HN 0.852 nan 8.150 nan 0.000 0.482 293 E N 0.516 120.701 120.200 -0.025 0.000 2.384 293 E HA 0.142 4.493 4.350 0.001 0.000 0.266 293 E C 1.151 177.628 176.600 -0.205 0.000 1.012 293 E CA 0.063 56.331 56.400 -0.220 0.000 0.901 293 E CB 0.707 30.107 29.700 -0.500 0.000 0.967 293 E HN 0.305 nan 8.360 nan 0.000 0.435 294 K N 2.817 123.085 120.400 -0.219 0.000 2.059 294 K HA -0.177 4.143 4.320 0.001 0.000 0.212 294 K C 1.419 177.962 176.600 -0.094 0.000 1.050 294 K CA 1.831 58.044 56.287 -0.124 0.000 0.927 294 K CB -0.450 31.982 32.500 -0.114 0.000 0.714 294 K HN 0.644 nan 8.250 nan 0.000 0.447 295 G N -0.646 108.017 108.800 -0.228 0.000 2.956 295 G HA2 0.028 3.989 3.960 0.001 0.000 0.207 295 G HA3 0.028 3.989 3.960 0.001 0.000 0.207 295 G C 1.226 176.270 174.900 0.239 0.000 1.162 295 G CA 0.504 45.618 45.100 0.024 0.000 0.796 295 G HN 0.426 nan 8.290 nan 0.000 0.527 296 A N 1.129 124.045 122.820 0.159 0.000 1.865 296 A HA 0.024 4.344 4.320 0.001 0.000 0.217 296 A C 2.736 180.307 177.584 -0.022 0.000 1.191 296 A CA 2.591 54.770 52.037 0.236 0.000 0.623 296 A CB -0.810 18.301 19.000 0.186 0.000 0.826 296 A HN 0.523 nan 8.150 nan 0.000 0.444 297 R N -0.004 120.561 120.500 0.108 0.000 2.096 297 R HA -0.089 4.252 4.340 0.001 0.000 0.240 297 R C 2.101 178.434 176.300 0.056 0.000 1.139 297 R CA 1.881 58.064 56.100 0.138 0.000 0.952 297 R CB -1.541 28.926 30.300 0.279 0.000 0.854 297 R HN 0.665 nan 8.270 nan 0.000 0.436 298 I N 0.495 121.129 120.570 0.106 0.000 2.179 298 I HA -0.233 3.938 4.170 0.001 0.000 0.242 298 I C 3.113 179.322 176.117 0.152 0.000 1.088 298 I CA 1.404 62.792 61.300 0.147 0.000 1.357 298 I CB -0.478 37.608 38.000 0.142 0.000 1.051 298 I HN 0.496 nan 8.210 nan 0.000 0.409 299 A N 0.933 123.812 122.820 0.099 0.000 1.902 299 A HA -0.162 4.158 4.320 0.001 0.000 0.217 299 A C 2.290 179.797 177.584 -0.128 0.000 1.181 299 A CA 1.420 53.478 52.037 0.035 0.000 0.623 299 A CB -0.882 18.188 19.000 0.118 0.000 0.818 299 A HN 0.385 nan 8.150 nan 0.000 0.443 300 L N -0.835 120.192 121.223 -0.327 0.000 2.131 300 L HA -0.182 4.158 4.340 0.001 0.000 0.210 300 L C 3.049 179.788 176.870 -0.218 0.000 1.092 300 L CA 0.911 55.481 54.840 -0.451 0.000 0.759 300 L CB -0.467 41.189 42.059 -0.672 0.000 0.903 300 L HN 0.452 nan 8.230 nan 0.000 0.435 301 A N -1.022 121.736 122.820 -0.103 0.000 1.898 301 A HA -0.210 4.110 4.320 0.001 0.000 0.216 301 A C 2.086 179.586 177.584 -0.139 0.000 1.181 301 A CA 1.259 53.242 52.037 -0.089 0.000 0.620 301 A CB -0.724 18.249 19.000 -0.046 0.000 0.819 301 A HN 0.435 nan 8.150 nan 0.000 0.442 302 H N -1.702 117.324 119.070 -0.073 0.000 2.524 302 H HA 0.037 4.594 4.556 0.001 0.000 0.282 302 H C 1.148 176.424 175.328 -0.086 0.000 1.016 302 H CA 0.877 56.890 56.048 -0.058 0.000 1.270 302 H CB 0.245 29.989 29.762 -0.030 0.000 1.394 302 H HN 0.301 nan 8.280 nan 0.000 0.568 303 L N 0.135 121.333 121.223 -0.041 0.000 2.529 303 L HA 0.073 4.414 4.340 0.001 0.000 0.223 303 L C 0.806 177.615 176.870 -0.103 0.000 1.113 303 L CA 0.619 55.405 54.840 -0.090 0.000 0.861 303 L CB -0.056 41.914 42.059 -0.148 0.000 1.012 303 L HN -0.021 nan 8.230 nan 0.000 0.461 304 S N 0.164 115.797 115.700 -0.111 0.000 3.749 304 S HA -0.211 4.260 4.470 0.001 0.000 0.348 304 S C 0.329 174.863 174.600 -0.110 0.000 1.045 304 S CA 0.680 58.819 58.200 -0.102 0.000 1.051 304 S CB -1.385 61.767 63.200 -0.081 0.000 0.898 304 S HN 0.394 nan 8.310 nan 0.000 0.472 305 M N 0.792 120.301 119.600 -0.152 0.000 2.465 305 M HA 0.556 5.037 4.480 0.001 0.000 0.316 305 M C 0.008 176.199 176.300 -0.181 0.000 1.121 305 M CA -0.080 55.114 55.300 -0.175 0.000 0.934 305 M CB 2.082 34.549 32.600 -0.223 0.000 1.692 305 M HN 0.279 nan 8.290 nan 0.000 0.444 306 E N 3.087 123.192 120.200 -0.159 0.000 2.207 306 E HA 0.575 4.926 4.350 0.001 0.000 0.250 306 E C -2.967 173.527 176.600 -0.177 0.000 0.890 306 E CA -1.942 54.406 56.400 -0.088 0.000 0.749 306 E CB 0.543 30.234 29.700 -0.016 0.000 1.193 306 E HN 0.365 nan 8.360 nan 0.000 0.423 307 P HA 0.106 nan 4.420 nan 0.000 0.268 307 P C 0.002 177.285 177.300 -0.028 0.000 1.208 307 P CA -0.041 62.971 63.100 -0.147 0.000 0.777 307 P CB 0.483 32.169 31.700 -0.024 0.000 0.875 308 Y N 0.064 120.485 120.300 0.202 0.000 2.314 308 Y HA 0.059 4.610 4.550 0.001 0.000 0.294 308 Y C 0.924 176.987 175.900 0.273 0.000 1.119 308 Y CA 0.763 58.983 58.100 0.200 0.000 1.179 308 Y CB -0.199 38.344 38.460 0.139 0.000 1.025 308 Y HN 0.121 nan 8.280 nan 0.000 0.541 309 L N 0.776 122.265 121.223 0.444 0.000 2.295 309 L HA 0.267 4.608 4.340 0.001 0.000 0.285 309 L C -1.033 176.111 176.870 0.456 0.000 1.035 309 L CA -0.819 54.267 54.840 0.409 0.000 0.806 309 L CB 0.623 42.872 42.059 0.317 0.000 1.214 309 L HN 0.150 nan 8.230 nan 0.000 0.426 310 H N 5.036 124.215 119.070 0.183 0.000 2.683 310 H HA 0.383 4.940 4.556 0.001 0.000 0.270 310 H C 0.456 175.860 175.328 0.128 0.000 1.201 310 H CA -0.295 55.843 56.048 0.149 0.000 1.277 310 H CB 0.915 30.708 29.762 0.051 0.000 1.400 310 H HN 0.359 nan 8.280 nan 0.000 0.504 311 M N 0.848 120.590 119.600 0.236 0.000 2.306 311 M HA 0.304 4.784 4.480 0.001 0.000 0.292 311 M C 1.117 177.501 176.300 0.139 0.000 1.018 311 M CA 0.121 55.518 55.300 0.163 0.000 1.007 311 M CB -0.143 32.531 32.600 0.124 0.000 1.510 311 M HN 0.637 nan 8.290 nan 0.000 0.537 312 A N 1.079 123.994 122.820 0.159 0.000 2.826 312 A HA -0.227 4.093 4.320 0.001 0.000 0.274 312 A C 0.390 178.057 177.584 0.139 0.000 1.443 312 A CA 0.832 52.947 52.037 0.129 0.000 0.833 312 A CB -2.215 16.833 19.000 0.080 0.000 1.023 312 A HN 0.555 nan 8.150 nan 0.000 0.600 313 M N -0.749 118.970 119.600 0.199 0.000 2.242 313 M HA 0.434 4.915 4.480 0.001 0.000 0.344 313 M C 1.297 177.721 176.300 0.206 0.000 1.140 313 M CA 0.692 56.080 55.300 0.147 0.000 1.160 313 M CB 0.644 33.242 32.600 -0.003 0.000 1.491 313 M HN 0.499 nan 8.290 nan 0.000 0.459 314 R N 2.122 122.697 120.500 0.126 0.000 2.470 314 R HA 0.176 4.517 4.340 0.001 0.000 0.354 314 R C -0.442 175.903 176.300 0.075 0.000 1.058 314 R CA -0.275 55.893 56.100 0.112 0.000 1.183 314 R CB -0.328 30.015 30.300 0.070 0.000 1.398 314 R HN 0.628 nan 8.270 nan 0.000 0.679 315 L N 0.323 121.587 121.223 0.067 0.000 2.316 315 L HA 0.476 4.816 4.340 0.001 0.000 0.207 315 L C 0.934 177.834 176.870 0.050 0.000 1.070 315 L CA 2.069 56.936 54.840 0.045 0.000 0.820 315 L CB 0.180 42.254 42.059 0.024 0.000 0.992 315 L HN 0.613 nan 8.230 nan 0.000 0.466 316 G N -0.231 108.606 108.800 0.062 0.000 2.527 316 G HA2 -0.273 3.688 3.960 0.001 0.000 0.227 316 G HA3 -0.273 3.688 3.960 0.001 0.000 0.227 316 G C 0.294 175.222 174.900 0.046 0.000 1.291 316 G CA 0.075 45.210 45.100 0.058 0.000 0.904 316 G HN 0.466 nan 8.290 nan 0.000 0.577 317 E N -1.736 118.492 120.200 0.046 0.000 3.870 317 E HA -0.246 4.105 4.350 0.001 0.000 0.329 317 E C 1.599 178.230 176.600 0.051 0.000 0.702 317 E CA 1.998 58.426 56.400 0.046 0.000 1.174 317 E CB -1.591 28.132 29.700 0.039 0.000 1.619 317 E HN 2.788 nan 8.360 nan 0.000 0.441 318 G N -0.069 108.764 108.800 0.055 0.000 2.131 318 G HA2 -0.349 3.611 3.960 0.001 0.000 0.223 318 G HA3 -0.349 3.611 3.960 0.001 0.000 0.223 318 G C 0.831 175.761 174.900 0.051 0.000 0.990 318 G CA 1.137 46.276 45.100 0.066 0.000 0.671 318 G HN 0.764 nan 8.290 nan 0.000 0.521 319 S N -0.601 115.114 115.700 0.025 0.000 2.382 319 S HA 0.093 4.564 4.470 0.001 0.000 0.228 319 S C 2.467 177.036 174.600 -0.051 0.000 1.027 319 S CA 1.745 59.939 58.200 -0.010 0.000 0.991 319 S CB -0.581 62.603 63.200 -0.027 0.000 0.823 319 S HN 1.507 nan 8.310 nan 0.000 0.469 320 G N 1.420 110.158 108.800 -0.103 0.000 2.403 320 G HA2 0.160 4.120 3.960 0.001 0.000 0.216 320 G HA3 0.160 4.120 3.960 0.001 0.000 0.216 320 G C 1.661 176.597 174.900 0.061 0.000 1.154 320 G CA 0.659 45.650 45.100 -0.181 0.000 0.784 320 G HN 0.747 nan 8.290 nan 0.000 0.538 321 A N 1.287 124.173 122.820 0.110 0.000 1.902 321 A HA 0.227 4.548 4.320 0.001 0.000 0.217 321 A C 2.801 180.441 177.584 0.094 0.000 1.181 321 A CA 2.303 54.416 52.037 0.127 0.000 0.623 321 A CB -0.777 18.296 19.000 0.122 0.000 0.818 321 A HN 0.748 nan 8.150 nan 0.000 0.443 322 A N -0.756 122.103 122.820 0.065 0.000 1.898 322 A HA -0.013 4.307 4.320 0.001 0.000 0.216 322 A C 2.081 179.692 177.584 0.044 0.000 1.181 322 A CA 1.634 53.702 52.037 0.051 0.000 0.620 322 A CB -0.568 18.456 19.000 0.039 0.000 0.819 322 A HN 0.617 nan 8.150 nan 0.000 0.442 323 L N -0.578 120.666 121.223 0.035 0.000 2.191 323 L HA -0.019 4.321 4.340 0.001 0.000 0.212 323 L C 2.439 179.346 176.870 0.062 0.000 1.103 323 L CA 1.840 56.701 54.840 0.035 0.000 0.769 323 L CB -0.388 41.677 42.059 0.010 0.000 0.908 323 L HN 0.335 nan 8.230 nan 0.000 0.438 324 A N -1.699 121.176 122.820 0.091 0.000 2.178 324 A HA 0.001 4.322 4.320 0.001 0.000 0.211 324 A C 2.150 179.779 177.584 0.075 0.000 1.157 324 A CA 0.638 52.744 52.037 0.114 0.000 0.780 324 A CB -0.399 18.716 19.000 0.192 0.000 0.828 324 A HN 0.431 nan 8.150 nan 0.000 0.476 325 M N -0.157 119.480 119.600 0.062 0.000 2.144 325 M HA -0.138 4.342 4.480 0.001 0.000 0.260 325 M C -0.739 175.574 176.300 0.021 0.000 1.067 325 M CA 1.885 57.209 55.300 0.040 0.000 1.095 325 M CB -1.255 31.365 32.600 0.033 0.000 1.365 325 M HN 0.156 nan 8.290 nan 0.000 0.406 326 P HA -0.093 nan 4.420 nan 0.000 0.220 326 P C 1.262 178.560 177.300 -0.004 0.000 1.148 326 P CA 1.173 64.279 63.100 0.010 0.000 0.803 326 P CB -0.125 31.584 31.700 0.015 0.000 0.782 327 I N -1.509 119.052 120.570 -0.014 0.000 2.252 327 I HA -0.175 3.996 4.170 0.001 0.000 0.245 327 I C 2.058 178.127 176.117 -0.080 0.000 1.102 327 I CA 1.194 62.453 61.300 -0.068 0.000 1.385 327 I CB -0.612 37.315 38.000 -0.123 0.000 1.064 327 I HN -0.171 nan 8.210 nan 0.000 0.414 328 V N 0.723 120.611 119.914 -0.043 0.000 2.358 328 V HA -0.248 3.873 4.120 0.001 0.000 0.246 328 V C 2.297 178.385 176.094 -0.009 0.000 1.047 328 V CA 1.777 64.061 62.300 -0.027 0.000 1.035 328 V CB -0.648 31.180 31.823 0.008 0.000 0.658 328 V HN 0.425 nan 8.190 nan 0.000 0.452 329 E N 0.242 120.442 120.200 -0.000 0.000 2.150 329 E HA -0.159 4.192 4.350 0.001 0.000 0.193 329 E C 2.316 178.931 176.600 0.025 0.000 0.985 329 E CA 1.164 57.572 56.400 0.014 0.000 0.814 329 E CB -0.275 29.432 29.700 0.011 0.000 0.752 329 E HN 0.610 nan 8.360 nan 0.000 0.466 330 A N 1.393 124.218 122.820 0.009 0.000 1.930 330 A HA -0.078 4.243 4.320 0.001 0.000 0.217 330 A C 2.364 179.965 177.584 0.029 0.000 1.175 330 A CA 1.501 53.547 52.037 0.015 0.000 0.627 330 A CB -0.460 18.536 19.000 -0.007 0.000 0.815 330 A HN 0.287 nan 8.150 nan 0.000 0.443 331 A N -1.117 121.710 122.820 0.011 0.000 1.969 331 A HA -0.124 4.197 4.320 0.001 0.000 0.218 331 A C 2.235 179.873 177.584 0.090 0.000 1.169 331 A CA 1.611 53.666 52.037 0.030 0.000 0.635 331 A CB -1.081 17.912 19.000 -0.011 0.000 0.810 331 A HN 0.597 nan 8.150 nan 0.000 0.445 332 C N -1.198 118.159 119.300 0.095 0.000 2.466 332 C HA 0.174 4.635 4.460 0.001 0.000 0.278 332 C C 3.286 178.448 174.990 0.288 0.000 1.288 332 C CA 0.514 59.647 59.018 0.191 0.000 1.722 332 C CB -1.205 26.627 27.740 0.152 0.000 2.017 332 C HN 0.707 nan 8.230 nan 0.000 0.488 333 A N 0.542 123.467 122.820 0.176 0.000 1.902 333 A HA -0.224 4.097 4.320 0.001 0.000 0.217 333 A C 2.247 179.922 177.584 0.152 0.000 1.181 333 A CA 1.978 54.109 52.037 0.156 0.000 0.623 333 A CB -0.748 18.304 19.000 0.086 0.000 0.818 333 A HN 0.614 nan 8.150 nan 0.000 0.443 334 M N -1.584 118.090 119.600 0.124 0.000 2.080 334 M HA -0.159 4.322 4.480 0.001 0.000 0.260 334 M C 2.120 178.487 176.300 0.112 0.000 1.068 334 M CA 2.290 57.646 55.300 0.094 0.000 1.109 334 M CB -0.435 32.211 32.600 0.076 0.000 1.342 334 M HN 0.434 nan 8.290 nan 0.000 0.405 335 F N 0.740 120.689 119.950 -0.002 0.000 2.095 335 F HA -0.283 4.244 4.527 0.001 0.000 0.298 335 F C 2.336 178.084 175.800 -0.086 0.000 1.104 335 F CA 2.049 60.010 58.000 -0.064 0.000 1.232 335 F CB -0.423 38.447 39.000 -0.217 0.000 0.987 335 F HN 0.325 nan 8.300 nan 0.000 0.475 336 H N -0.987 118.243 119.070 0.266 0.000 2.497 336 H HA 0.119 4.676 4.556 0.001 0.000 0.282 336 H C 1.366 176.737 175.328 0.072 0.000 1.003 336 H CA 1.396 57.537 56.048 0.154 0.000 1.307 336 H CB -0.309 29.558 29.762 0.175 0.000 1.437 336 H HN 0.459 nan 8.280 nan 0.000 0.544 337 N N -0.191 118.608 118.700 0.166 0.000 2.322 337 N HA 0.084 4.825 4.740 0.001 0.000 0.181 337 N C 0.290 175.824 175.510 0.040 0.000 1.088 337 N CA -0.199 52.907 53.050 0.094 0.000 0.885 337 N CB 0.768 39.306 38.487 0.085 0.000 1.013 337 N HN 0.037 nan 8.380 nan 0.000 0.472 338 M N 1.271 120.879 119.600 0.014 0.000 2.248 338 M HA 0.119 4.600 4.480 0.001 0.000 0.337 338 M C 1.046 177.318 176.300 -0.047 0.000 1.121 338 M CA -0.168 55.117 55.300 -0.024 0.000 1.155 338 M CB 0.666 33.235 32.600 -0.051 0.000 1.514 338 M HN 0.091 nan 8.290 nan 0.000 0.452 339 G N 1.747 110.519 108.800 -0.047 0.000 2.621 339 G HA2 0.316 4.276 3.960 0.001 0.000 0.271 339 G HA3 0.316 4.276 3.960 0.001 0.000 0.271 339 G C -0.795 174.049 174.900 -0.093 0.000 1.236 339 G CA -0.578 44.490 45.100 -0.053 0.000 0.958 339 G HN 0.745 nan 8.290 nan 0.000 0.512 340 E N -0.506 119.641 120.200 -0.088 0.000 2.195 340 E HA 0.279 4.630 4.350 0.001 0.000 0.271 340 E C 1.034 177.586 176.600 -0.080 0.000 0.923 340 E CA -0.694 55.637 56.400 -0.114 0.000 0.790 340 E CB 2.507 32.136 29.700 -0.119 0.000 1.155 340 E HN 0.280 nan 8.360 nan 0.000 0.402 341 L N 1.532 122.704 121.223 -0.085 0.000 2.042 341 L HA -0.274 4.067 4.340 0.001 0.000 0.210 341 L C 2.375 179.217 176.870 -0.047 0.000 1.076 341 L CA 1.690 56.493 54.840 -0.060 0.000 0.749 341 L CB -0.463 41.560 42.059 -0.060 0.000 0.893 341 L HN 0.716 nan 8.230 nan 0.000 0.432 342 A N 0.056 122.845 122.820 -0.051 0.000 1.917 342 A HA -0.088 4.233 4.320 0.001 0.000 0.219 342 A C 1.665 179.231 177.584 -0.030 0.000 1.182 342 A CA 1.387 53.402 52.037 -0.037 0.000 0.633 342 A CB -0.760 18.218 19.000 -0.036 0.000 0.819 342 A HN 0.398 nan 8.150 nan 0.000 0.448 347 V N 0.000 119.903 119.914 -0.018 0.000 2.409 347 V HA 0.000 4.121 4.120 0.001 0.000 0.244 347 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 347 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 347 V HN 0.000 nan 8.190 nan 0.000 0.556