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 1d0s_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 EVSRYAcDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARcGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA SNIVLP 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 0.000 176.865 176.870 -0.008 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 5 H N -0.137 118.931 119.070 -0.005 0.000 2.389 5 H HA 0.374 4.930 4.556 0.001 0.000 0.299 5 H C 1.940 177.265 175.328 -0.005 0.000 1.081 5 H CA 2.785 58.831 56.048 -0.003 0.000 1.345 5 H CB -0.712 29.049 29.762 -0.001 0.000 1.393 5 H HN 0.616 nan 8.280 nan 0.000 0.520 6 A N 0.860 123.676 122.820 -0.007 0.000 1.849 6 A HA -0.003 4.317 4.320 0.001 0.000 0.217 6 A C 2.654 180.230 177.584 -0.013 0.000 1.202 6 A CA 2.160 54.191 52.037 -0.009 0.000 0.629 6 A CB -1.042 17.952 19.000 -0.010 0.000 0.834 6 A HN 0.887 nan 8.150 nan 0.000 0.447 7 L N -0.177 121.035 121.223 -0.017 0.000 1.991 7 L HA -0.248 4.092 4.340 0.001 0.000 0.221 7 L C 2.305 179.160 176.870 -0.026 0.000 1.079 7 L CA 2.510 57.335 54.840 -0.026 0.000 0.778 7 L CB -0.658 41.384 42.059 -0.028 0.000 0.893 7 L HN 0.405 nan 8.230 nan 0.000 0.437 8 L N -0.496 120.716 121.223 -0.019 0.000 2.083 8 L HA -0.187 4.153 4.340 0.001 0.000 0.209 8 L C 2.890 179.755 176.870 -0.008 0.000 1.083 8 L CA 1.839 56.670 54.840 -0.014 0.000 0.752 8 L CB -0.759 41.295 42.059 -0.008 0.000 0.899 8 L HN 0.411 nan 8.230 nan 0.000 0.433 9 R N 0.181 120.678 120.500 -0.006 0.000 2.148 9 R HA -0.148 4.192 4.340 0.001 0.000 0.227 9 R C 0.755 177.054 176.300 -0.002 0.000 1.103 9 R CA 1.548 57.647 56.100 -0.002 0.000 0.983 9 R CB -0.139 30.160 30.300 -0.001 0.000 0.874 9 R HN 0.308 nan 8.270 nan 0.000 0.451 10 D N 0.600 120.994 120.400 -0.009 0.000 2.328 10 D HA 0.120 4.760 4.640 0.001 0.000 0.226 10 D C 0.140 176.431 176.300 -0.016 0.000 1.066 10 D CA 0.181 54.175 54.000 -0.011 0.000 0.861 10 D CB 0.104 40.893 40.800 -0.017 0.000 0.912 10 D HN 0.257 nan 8.370 nan 0.000 0.521 11 I N 3.261 123.823 120.570 -0.013 0.000 2.517 11 I HA 0.070 4.240 4.170 0.001 0.000 0.285 11 I C -1.794 174.344 176.117 0.036 0.000 1.106 11 I CA -1.451 59.839 61.300 -0.017 0.000 1.402 11 I CB 0.522 38.517 38.000 -0.008 0.000 1.399 11 I HN -0.215 nan 8.210 nan 0.000 0.535 12 P HA 0.255 nan 4.420 nan 0.000 0.277 12 P C -0.706 176.707 177.300 0.188 0.000 1.240 12 P CA -0.483 62.679 63.100 0.103 0.000 0.798 12 P CB 0.986 32.745 31.700 0.099 0.000 0.979 13 A N 3.757 126.646 122.820 0.115 0.000 2.304 13 A HA 0.578 4.898 4.320 0.001 0.000 0.271 13 A C -2.130 175.495 177.584 0.069 0.000 1.091 13 A CA -1.338 50.748 52.037 0.082 0.000 0.812 13 A CB -1.170 17.852 19.000 0.038 0.000 1.056 13 A HN 0.420 nan 8.150 nan 0.000 0.489 14 P HA 0.130 nan 4.420 nan 0.000 0.271 14 P C -0.856 176.436 177.300 -0.014 0.000 1.218 14 P CA -0.201 62.869 63.100 -0.050 0.000 0.780 14 P CB 0.446 32.061 31.700 -0.142 0.000 0.901 15 D N 1.816 122.213 120.400 -0.005 0.000 2.402 15 D HA 0.170 4.810 4.640 0.001 0.000 0.235 15 D C 1.177 177.473 176.300 -0.007 0.000 1.226 15 D CA -0.099 53.902 54.000 0.002 0.000 0.918 15 D CB 0.377 41.183 40.800 0.009 0.000 1.043 15 D HN 0.269 nan 8.370 nan 0.000 0.506 16 A N 4.237 127.054 122.820 -0.006 0.000 2.019 16 A HA -0.175 4.145 4.320 0.001 0.000 0.219 16 A C 1.929 179.515 177.584 0.003 0.000 1.164 16 A CA 0.972 53.006 52.037 -0.005 0.000 0.644 16 A CB -0.214 18.784 19.000 -0.004 0.000 0.805 16 A HN 0.598 nan 8.150 nan 0.000 0.449 17 E N 0.312 120.516 120.200 0.007 0.000 2.072 17 E HA -0.090 4.260 4.350 0.001 0.000 0.190 17 E C 2.198 178.807 176.600 0.016 0.000 0.982 17 E CA 1.139 57.546 56.400 0.012 0.000 0.803 17 E CB -0.284 29.424 29.700 0.013 0.000 0.755 17 E HN 0.469 nan 8.360 nan 0.000 0.453 18 A N 0.922 123.749 122.820 0.011 0.000 1.972 18 A HA -0.134 4.186 4.320 0.001 0.000 0.219 18 A C 2.307 179.897 177.584 0.010 0.000 1.169 18 A CA 1.556 53.598 52.037 0.009 0.000 0.635 18 A CB -0.495 18.503 19.000 -0.003 0.000 0.810 18 A HN 0.278 nan 8.150 nan 0.000 0.446 19 M N -0.670 118.931 119.600 0.002 0.000 2.229 19 M HA -0.094 4.386 4.480 0.001 0.000 0.264 19 M C 2.463 178.781 176.300 0.030 0.000 1.063 19 M CA 1.251 56.553 55.300 0.004 0.000 1.114 19 M CB -0.335 32.259 32.600 -0.010 0.000 1.387 19 M HN 0.478 nan 8.290 nan 0.000 0.420 20 A N 0.512 123.350 122.820 0.030 0.000 1.897 20 A HA -0.097 4.223 4.320 0.001 0.000 0.215 20 A C 2.174 179.794 177.584 0.060 0.000 1.181 20 A CA 1.252 53.311 52.037 0.037 0.000 0.620 20 A CB -0.488 18.527 19.000 0.026 0.000 0.821 20 A HN 0.386 nan 8.150 nan 0.000 0.443 21 R N -1.087 119.453 120.500 0.065 0.000 2.096 21 R HA -0.082 4.258 4.340 0.001 0.000 0.235 21 R C 2.272 178.670 176.300 0.163 0.000 1.127 21 R CA 1.677 57.833 56.100 0.092 0.000 0.968 21 R CB -0.650 29.698 30.300 0.078 0.000 0.861 21 R HN 0.496 nan 8.270 nan 0.000 0.440 22 T N 0.701 115.359 114.554 0.174 0.000 2.674 22 T HA -0.212 4.138 4.350 0.001 0.000 0.265 22 T C 1.717 176.596 174.700 0.299 0.000 1.039 22 T CA 1.639 63.928 62.100 0.315 0.000 1.150 22 T CB -0.153 68.788 68.868 0.122 0.000 0.864 22 T HN 0.173 nan 8.240 nan 0.000 0.427 23 Q N 1.151 121.046 119.800 0.158 0.000 2.061 23 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 23 Q C 2.529 178.582 176.000 0.089 0.000 0.984 23 Q CA 2.833 58.702 55.803 0.110 0.000 0.846 23 Q CB -0.925 27.851 28.738 0.062 0.000 0.902 23 Q HN 0.650 nan 8.270 nan 0.000 0.421 24 Q N 0.139 119.991 119.800 0.086 0.000 2.061 24 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 24 Q C 2.106 178.129 176.000 0.038 0.000 0.984 24 Q CA 1.975 57.811 55.803 0.054 0.000 0.846 24 Q CB -1.482 27.290 28.738 0.057 0.000 0.902 24 Q HN 0.819 nan 8.270 nan 0.000 0.421 25 H N -0.259 118.795 119.070 -0.026 0.000 2.353 25 H HA -0.019 4.537 4.556 0.001 0.000 0.300 25 H C 2.179 177.405 175.328 -0.171 0.000 1.090 25 H CA 1.665 57.627 56.048 -0.143 0.000 1.327 25 H CB -0.019 29.579 29.762 -0.273 0.000 1.383 25 H HN 0.524 nan 8.280 nan 0.000 0.508 26 I N 1.023 121.543 120.570 -0.082 0.000 2.226 26 I HA -0.262 3.909 4.170 0.001 0.000 0.245 26 I C 2.033 178.072 176.117 -0.129 0.000 1.100 26 I CA 1.346 62.584 61.300 -0.103 0.000 1.374 26 I CB -0.241 37.807 38.000 0.079 0.000 1.057 26 I HN 0.197 nan 8.210 nan 0.000 0.413 27 D N 0.749 121.102 120.400 -0.078 0.000 2.218 27 D HA -0.113 4.527 4.640 0.001 0.000 0.204 27 D C 2.022 178.261 176.300 -0.102 0.000 0.976 27 D CA 1.375 55.335 54.000 -0.067 0.000 0.853 27 D CB -0.293 40.488 40.800 -0.032 0.000 0.939 27 D HN 0.425 nan 8.370 nan 0.000 0.481 28 G N -0.202 108.501 108.800 -0.162 0.000 3.088 28 G HA2 0.105 4.065 3.960 0.001 0.000 0.212 28 G HA3 0.105 4.065 3.960 0.001 0.000 0.212 28 G C 0.547 175.328 174.900 -0.199 0.000 1.173 28 G CA -0.266 44.736 45.100 -0.164 0.000 0.779 28 G HN 0.034 nan 8.290 nan 0.000 0.540 29 L N 0.322 121.409 121.223 -0.227 0.000 2.464 29 L HA 0.265 4.606 4.340 0.001 0.000 0.264 29 L C 0.762 177.560 176.870 -0.120 0.000 1.199 29 L CA -1.005 53.710 54.840 -0.208 0.000 0.818 29 L CB 0.804 42.736 42.059 -0.211 0.000 1.102 29 L HN -0.079 nan 8.230 nan 0.000 0.473 30 L N 3.822 124.986 121.223 -0.098 0.000 2.983 30 L HA 0.037 4.378 4.340 0.001 0.000 0.244 30 L C 0.276 177.116 176.870 -0.049 0.000 1.465 30 L CA 0.662 55.464 54.840 -0.063 0.000 1.147 30 L CB -2.066 39.962 42.059 -0.051 0.000 1.442 30 L HN 0.741 nan 8.230 nan 0.000 0.452 31 K N 0.702 121.073 120.400 -0.049 0.000 2.685 31 K HA 0.531 4.852 4.320 0.001 0.000 0.290 31 K C -3.169 173.412 176.600 -0.033 0.000 1.018 31 K CA -1.566 54.700 56.287 -0.035 0.000 0.860 31 K CB 0.786 33.267 32.500 -0.032 0.000 1.498 31 K HN -0.258 nan 8.250 nan 0.000 0.390 32 P HA 0.211 nan 4.420 nan 0.000 0.271 32 P C -2.524 174.764 177.300 -0.019 0.000 1.220 32 P CA -1.046 62.042 63.100 -0.020 0.000 0.768 32 P CB -0.250 31.442 31.700 -0.013 0.000 0.848 33 P HA -0.009 nan 4.420 nan 0.000 0.262 33 P C 1.151 178.446 177.300 -0.008 0.000 1.182 33 P CA 1.372 64.462 63.100 -0.017 0.000 0.761 33 P CB 0.001 31.691 31.700 -0.017 0.000 0.795 34 G N 2.856 111.654 108.800 -0.005 0.000 2.189 34 G HA2 -0.341 3.620 3.960 0.001 0.000 0.267 34 G HA3 -0.341 3.620 3.960 0.001 0.000 0.267 34 G C 1.286 176.189 174.900 0.006 0.000 0.975 34 G CA 0.736 45.838 45.100 0.004 0.000 0.644 34 G HN 0.596 nan 8.290 nan 0.000 0.537 35 S N -0.997 114.702 115.700 -0.000 0.000 2.419 35 S HA 0.123 4.593 4.470 0.001 0.000 0.233 35 S C 1.811 176.414 174.600 0.005 0.000 1.016 35 S CA 1.439 59.640 58.200 0.001 0.000 0.974 35 S CB -0.049 63.148 63.200 -0.004 0.000 0.786 35 S HN 0.415 nan 8.310 nan 0.000 0.492 36 L N 2.048 123.275 121.223 0.007 0.000 2.629 36 L HA 0.389 4.730 4.340 0.001 0.000 0.230 36 L C 1.835 178.717 176.870 0.020 0.000 1.151 36 L CA 0.250 55.097 54.840 0.011 0.000 0.924 36 L CB -1.177 40.888 42.059 0.010 0.000 1.137 36 L HN 0.512 nan 8.230 nan 0.000 0.457 37 G N 0.825 109.640 108.800 0.024 0.000 2.686 37 G HA2 -0.494 3.466 3.960 0.001 0.000 0.359 37 G HA3 -0.494 3.466 3.960 0.001 0.000 0.359 37 G C 1.519 176.449 174.900 0.051 0.000 1.222 37 G CA 0.992 46.113 45.100 0.036 0.000 0.956 37 G HN 0.358 nan 8.290 nan 0.000 0.565 38 R N -0.391 120.154 120.500 0.075 0.000 2.200 38 R HA 0.087 4.427 4.340 0.001 0.000 0.234 38 R C 2.637 178.976 176.300 0.064 0.000 1.127 38 R CA 1.169 57.340 56.100 0.118 0.000 0.989 38 R CB -0.387 30.055 30.300 0.235 0.000 0.869 38 R HN 0.335 nan 8.270 nan 0.000 0.459 39 L N 1.033 122.266 121.223 0.017 0.000 2.156 39 L HA -0.113 4.228 4.340 0.001 0.000 0.208 39 L C 1.623 178.506 176.870 0.021 0.000 1.095 39 L CA 1.739 56.570 54.840 -0.015 0.000 0.770 39 L CB -0.163 41.888 42.059 -0.014 0.000 0.914 39 L HN 0.165 nan 8.230 nan 0.000 0.439 40 E N -1.693 118.530 120.200 0.039 0.000 2.046 40 E HA -0.156 4.194 4.350 0.001 0.000 0.190 40 E C 1.962 178.595 176.600 0.054 0.000 0.982 40 E CA 1.532 57.965 56.400 0.056 0.000 0.800 40 E CB -0.252 29.476 29.700 0.047 0.000 0.756 40 E HN 0.403 nan 8.360 nan 0.000 0.449 41 T N 2.046 116.631 114.554 0.052 0.000 2.684 41 T HA -0.163 4.187 4.350 0.001 0.000 0.267 41 T C 1.858 176.588 174.700 0.050 0.000 1.036 41 T CA 0.972 63.103 62.100 0.052 0.000 1.148 41 T CB -0.278 68.632 68.868 0.070 0.000 0.863 41 T HN 0.010 nan 8.240 nan 0.000 0.436 42 L N 1.466 122.725 121.223 0.059 0.000 2.012 42 L HA 0.017 4.357 4.340 0.001 0.000 0.210 42 L C 2.620 179.493 176.870 0.006 0.000 1.073 42 L CA 2.050 56.919 54.840 0.049 0.000 0.748 42 L CB -1.177 40.889 42.059 0.011 0.000 0.891 42 L HN 0.232 nan 8.230 nan 0.000 0.431 43 A N -1.265 121.554 122.820 -0.002 0.000 1.908 43 A HA -0.173 4.147 4.320 0.001 0.000 0.218 43 A C 2.283 179.815 177.584 -0.088 0.000 1.181 43 A CA 2.121 54.128 52.037 -0.050 0.000 0.627 43 A CB -1.122 17.881 19.000 0.006 0.000 0.818 43 A HN 0.327 nan 8.150 nan 0.000 0.445 44 V N -0.106 119.794 119.914 -0.024 0.000 2.358 44 V HA -0.290 3.831 4.120 0.001 0.000 0.246 44 V C 2.698 178.764 176.094 -0.046 0.000 1.047 44 V CA 2.203 64.488 62.300 -0.025 0.000 1.035 44 V CB -0.754 31.078 31.823 0.014 0.000 0.658 44 V HN 0.759 nan 8.190 nan 0.000 0.452 45 Q N -0.222 119.559 119.800 -0.032 0.000 2.061 45 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 45 Q C 2.276 178.242 176.000 -0.057 0.000 0.984 45 Q CA 1.995 57.773 55.803 -0.043 0.000 0.846 45 Q CB -0.170 28.559 28.738 -0.015 0.000 0.902 45 Q HN 0.610 nan 8.270 nan 0.000 0.421 46 L N 0.242 121.434 121.223 -0.051 0.000 2.046 46 L HA -0.172 4.169 4.340 0.001 0.000 0.208 46 L C 2.603 179.429 176.870 -0.074 0.000 1.077 46 L CA 1.074 55.885 54.840 -0.049 0.000 0.747 46 L CB -0.655 41.371 42.059 -0.054 0.000 0.896 46 L HN 0.261 nan 8.230 nan 0.000 0.432 47 A N 0.351 123.095 122.820 -0.126 0.000 2.024 47 A HA -0.160 4.160 4.320 0.001 0.000 0.220 47 A C 2.321 179.864 177.584 -0.068 0.000 1.164 47 A CA 1.755 53.711 52.037 -0.135 0.000 0.643 47 A CB -1.162 17.727 19.000 -0.183 0.000 0.806 47 A HN 0.475 nan 8.150 nan 0.000 0.451 48 G N -1.223 107.540 108.800 -0.062 0.000 2.650 48 G HA2 0.175 4.136 3.960 0.001 0.000 0.214 48 G HA3 0.175 4.136 3.960 0.001 0.000 0.214 48 G C 0.700 175.582 174.900 -0.030 0.000 1.136 48 G CA -0.018 45.050 45.100 -0.053 0.000 0.789 48 G HN 0.498 nan 8.290 nan 0.000 0.536 49 M N 1.427 121.029 119.600 0.004 0.000 2.193 49 M HA 0.191 4.672 4.480 0.001 0.000 0.342 49 M C -1.572 174.810 176.300 0.136 0.000 1.413 49 M CA -1.683 53.698 55.300 0.136 0.000 1.191 49 M CB 1.637 34.354 32.600 0.194 0.000 1.633 49 M HN -0.142 nan 8.290 nan 0.000 0.458 50 P HA -0.167 nan 4.420 nan 0.000 0.217 50 P C 1.344 178.685 177.300 0.068 0.000 1.151 50 P CA 1.452 64.611 63.100 0.098 0.000 0.849 50 P CB -0.051 31.707 31.700 0.096 0.000 0.787 51 G N -1.286 107.561 108.800 0.079 0.000 2.679 51 G HA2 -0.126 3.835 3.960 0.001 0.000 0.212 51 G HA3 -0.126 3.835 3.960 0.001 0.000 0.212 51 G C 1.117 176.038 174.900 0.035 0.000 1.137 51 G CA 0.109 45.236 45.100 0.046 0.000 0.787 51 G HN 0.183 nan 8.290 nan 0.000 0.534 52 L N 0.223 121.471 121.223 0.041 0.000 2.592 52 L HA 0.272 4.613 4.340 0.001 0.000 0.227 52 L C 0.613 177.486 176.870 0.005 0.000 1.127 52 L CA -0.163 54.687 54.840 0.017 0.000 0.884 52 L CB -0.578 41.489 42.059 0.012 0.000 1.065 52 L HN 0.201 nan 8.230 nan 0.000 0.457 53 N N -0.042 118.665 118.700 0.011 0.000 2.780 53 N HA -0.182 4.559 4.740 0.001 0.000 0.248 53 N C 1.073 176.586 175.510 0.005 0.000 1.102 53 N CA 0.953 54.007 53.050 0.007 0.000 0.697 53 N CB -1.874 36.615 38.487 0.004 0.000 1.028 53 N HN 0.405 nan 8.380 nan 0.000 0.554 54 G N -1.731 107.068 108.800 -0.002 0.000 2.179 54 G HA2 -0.262 3.699 3.960 0.001 0.000 0.257 54 G HA3 -0.262 3.699 3.960 0.001 0.000 0.257 54 G C 0.077 174.951 174.900 -0.042 0.000 1.010 54 G CA 1.345 46.438 45.100 -0.012 0.000 0.736 54 G HN 1.147 nan 8.290 nan 0.000 0.513 55 T N -0.540 113.971 114.554 -0.072 0.000 2.942 55 T HA 0.600 4.951 4.350 0.001 0.000 0.327 55 T C -3.170 171.420 174.700 -0.184 0.000 1.360 55 T CA -0.705 61.292 62.100 -0.171 0.000 1.055 55 T CB 2.351 71.221 68.868 0.003 0.000 1.261 55 T HN -0.016 nan 8.240 nan 0.000 0.485 56 P HA 0.330 nan 4.420 nan 0.000 0.269 56 P C -0.987 176.329 177.300 0.027 0.000 1.252 56 P CA 0.103 63.077 63.100 -0.209 0.000 0.780 56 P CB 0.229 31.725 31.700 -0.340 0.000 0.829 57 Q N 1.528 121.331 119.800 0.004 0.000 2.421 57 Q HA 0.631 4.972 4.340 0.001 0.000 0.280 57 Q C -1.433 174.554 176.000 -0.021 0.000 1.085 57 Q CA -1.057 54.745 55.803 -0.003 0.000 0.807 57 Q CB 2.811 31.535 28.738 -0.024 0.000 1.405 57 Q HN 0.113 nan 8.270 nan 0.000 0.419 58 V N 1.860 121.755 119.914 -0.032 0.000 2.462 58 V HA 0.453 4.574 4.120 0.001 0.000 0.288 58 V C 0.250 176.312 176.094 -0.053 0.000 1.020 58 V CA -0.333 61.943 62.300 -0.041 0.000 0.857 58 V CB 1.176 32.983 31.823 -0.028 0.000 1.013 58 V HN 0.980 nan 8.190 nan 0.000 0.431 59 G N 3.610 112.369 108.800 -0.068 0.000 3.199 59 G HA2 0.284 4.244 3.960 0.001 0.000 0.184 59 G HA3 0.284 4.244 3.960 0.001 0.000 0.184 59 G C 0.055 174.910 174.900 -0.074 0.000 1.974 59 G CA -0.127 44.932 45.100 -0.068 0.000 0.885 59 G HN 0.544 nan 8.290 nan 0.000 0.575 60 E N 0.565 120.711 120.200 -0.090 0.000 2.349 60 E HA 0.471 4.821 4.350 0.001 0.000 0.262 60 E C -0.886 175.631 176.600 -0.140 0.000 1.088 60 E CA -0.015 56.331 56.400 -0.089 0.000 0.899 60 E CB 1.585 31.242 29.700 -0.071 0.000 1.044 60 E HN 0.154 nan 8.360 nan 0.000 0.420 61 K N 0.115 120.452 120.400 -0.104 0.000 2.371 61 K HA 0.706 5.027 4.320 0.001 0.000 0.251 61 K C -1.101 175.465 176.600 -0.057 0.000 0.934 61 K CA -0.612 55.604 56.287 -0.119 0.000 0.798 61 K CB 2.343 34.810 32.500 -0.056 0.000 1.204 61 K HN 0.530 nan 8.250 nan 0.000 0.427 62 A N 1.428 124.208 122.820 -0.066 0.000 2.449 62 A HA 0.675 4.995 4.320 0.001 0.000 0.302 62 A C -1.327 176.362 177.584 0.176 0.000 1.048 62 A CA -0.761 51.337 52.037 0.102 0.000 0.708 62 A CB 1.293 20.355 19.000 0.105 0.000 1.274 62 A HN 0.378 nan 8.150 nan 0.000 0.410 63 V N 2.841 122.886 119.914 0.219 0.000 2.357 63 V HA 0.391 4.511 4.120 0.001 0.000 0.284 63 V C -0.932 175.305 176.094 0.238 0.000 1.018 63 V CA -0.410 62.009 62.300 0.199 0.000 0.841 63 V CB 0.971 32.877 31.823 0.138 0.000 0.991 63 V HN 0.677 nan 8.190 nan 0.000 0.437 64 L N 6.254 127.608 121.223 0.219 0.000 2.257 64 L HA 0.504 4.845 4.340 0.001 0.000 0.290 64 L C -0.049 176.900 176.870 0.133 0.000 1.044 64 L CA 0.017 54.977 54.840 0.201 0.000 0.810 64 L CB 1.606 43.767 42.059 0.169 0.000 1.193 64 L HN 0.402 nan 8.230 nan 0.000 0.425 65 V N 4.717 124.701 119.914 0.117 0.000 2.347 65 V HA 0.453 4.574 4.120 0.001 0.000 0.280 65 V C 0.118 176.245 176.094 0.055 0.000 1.021 65 V CA -0.666 61.681 62.300 0.079 0.000 0.847 65 V CB 1.428 33.294 31.823 0.071 0.000 0.990 65 V HN 0.568 nan 8.190 nan 0.000 0.444 66 M N 4.540 124.170 119.600 0.049 0.000 2.063 66 M HA 0.385 4.865 4.480 0.001 0.000 0.348 66 M C -0.506 175.823 176.300 0.048 0.000 1.180 66 M CA -0.093 55.229 55.300 0.037 0.000 1.059 66 M CB 0.492 33.116 32.600 0.040 0.000 1.544 66 M HN 0.524 nan 8.290 nan 0.000 0.447 67 C N 2.891 122.211 119.300 0.034 0.000 2.376 67 C HA 1.017 5.477 4.460 0.001 0.000 0.335 67 C C 0.414 175.430 174.990 0.042 0.000 1.229 67 C CA -0.514 58.529 59.018 0.041 0.000 1.867 67 C CB 0.973 28.726 27.740 0.021 0.000 2.319 67 C HN 0.992 nan 8.230 nan 0.000 0.515 68 A N 2.140 124.990 122.820 0.049 0.000 2.581 68 A HA 0.628 4.949 4.320 0.001 0.000 0.294 68 A C -1.885 175.665 177.584 -0.056 0.000 1.035 68 A CA -0.512 51.533 52.037 0.013 0.000 0.684 68 A CB 0.735 19.764 19.000 0.048 0.000 1.282 68 A HN 0.758 nan 8.150 nan 0.000 0.417 69 D N 0.849 121.185 120.400 -0.107 0.000 2.268 69 D HA 0.544 5.184 4.640 0.001 0.000 0.249 69 D C -0.796 175.323 176.300 -0.301 0.000 1.008 69 D CA 0.095 54.045 54.000 -0.082 0.000 0.939 69 D CB 0.897 41.667 40.800 -0.051 0.000 1.170 69 D HN 0.560 nan 8.370 nan 0.000 0.468 70 H N -0.565 118.506 119.070 0.001 0.000 2.637 70 H HA 0.267 4.824 4.556 0.001 0.000 0.363 70 H C 0.885 176.248 175.328 0.058 0.000 1.131 70 H CA -0.727 55.316 56.048 -0.008 0.000 1.183 70 H CB 2.191 31.962 29.762 0.014 0.000 1.637 70 H HN 0.569 nan 8.280 nan 0.000 0.531 71 G N 1.221 110.091 108.800 0.116 0.000 2.443 71 G HA2 -0.187 3.774 3.960 0.001 0.000 0.219 71 G HA3 -0.187 3.774 3.960 0.001 0.000 0.219 71 G C 1.438 176.442 174.900 0.173 0.000 1.131 71 G CA 0.534 45.709 45.100 0.125 0.000 0.775 71 G HN 0.453 nan 8.290 nan 0.000 0.547 72 V N 1.323 121.329 119.914 0.153 0.000 2.982 72 V HA -0.099 4.022 4.120 0.001 0.000 0.265 72 V C 2.138 178.296 176.094 0.106 0.000 1.122 72 V CA 1.690 64.049 62.300 0.098 0.000 1.143 72 V CB -0.431 31.422 31.823 0.050 0.000 0.726 72 V HN 0.704 nan 8.190 nan 0.000 0.507 73 W N 1.048 122.363 121.300 0.025 0.000 2.325 73 W HA -0.210 4.450 4.660 0.001 0.000 0.299 73 W C 1.575 178.100 176.519 0.009 0.000 1.215 73 W CA 1.783 59.138 57.345 0.017 0.000 1.244 73 W CB -0.552 28.930 29.460 0.037 0.000 1.140 73 W HN 0.416 nan 8.180 nan 0.000 0.523 74 D N 0.808 121.265 120.400 0.094 0.000 2.384 74 D HA -0.151 4.490 4.640 0.001 0.000 0.222 74 D C 1.444 177.665 176.300 -0.131 0.000 0.976 74 D CA 1.026 55.032 54.000 0.010 0.000 0.915 74 D CB -0.264 40.632 40.800 0.160 0.000 0.896 74 D HN 0.330 nan 8.370 nan 0.000 0.523 75 E N -0.036 120.071 120.200 -0.156 0.000 2.489 75 E HA 0.104 4.454 4.350 0.001 0.000 0.193 75 E C 1.313 177.791 176.600 -0.204 0.000 1.057 75 E CA 0.087 56.404 56.400 -0.137 0.000 0.866 75 E CB 0.185 29.834 29.700 -0.085 0.000 0.916 75 E HN 0.282 nan 8.360 nan 0.000 0.500 76 G N 1.612 110.199 108.800 -0.355 0.000 2.176 76 G HA2 -0.315 3.645 3.960 0.001 0.000 0.252 76 G HA3 -0.315 3.645 3.960 0.001 0.000 0.252 76 G C 1.009 175.725 174.900 -0.306 0.000 1.024 76 G CA 0.556 45.436 45.100 -0.367 0.000 0.755 76 G HN 0.327 nan 8.290 nan 0.000 0.507 77 V N -3.836 115.892 119.914 -0.310 0.000 3.541 77 V HA 0.722 4.842 4.120 0.001 0.000 0.267 77 V C 1.056 177.043 176.094 -0.178 0.000 1.213 77 V CA 1.138 63.323 62.300 -0.193 0.000 1.149 77 V CB 0.125 31.875 31.823 -0.122 0.000 0.822 77 V HN 1.874 nan 8.190 nan 0.000 0.462 78 A N -0.689 121.953 122.820 -0.296 0.000 2.398 78 A HA 0.727 5.047 4.320 0.001 0.000 0.301 78 A C 0.038 177.521 177.584 -0.168 0.000 1.041 78 A CA 0.172 52.122 52.037 -0.145 0.000 0.711 78 A CB 2.181 21.231 19.000 0.083 0.000 1.240 78 A HN 0.258 nan 8.150 nan 0.000 0.420 79 V N 1.906 121.808 119.914 -0.019 0.000 3.406 79 V HA 0.061 4.181 4.120 0.001 0.000 0.263 79 V C 0.847 177.034 176.094 0.155 0.000 1.172 79 V CA 1.435 63.750 62.300 0.025 0.000 1.140 79 V CB -0.204 31.622 31.823 0.004 0.000 0.784 79 V HN 0.799 nan 8.190 nan 0.000 0.467 80 S N 2.562 118.400 115.700 0.229 0.000 2.549 80 S HA 0.325 4.796 4.470 0.001 0.000 0.279 80 S C -2.358 172.461 174.600 0.364 0.000 1.321 80 S CA -0.685 57.654 58.200 0.232 0.000 1.054 80 S CB 0.927 64.232 63.200 0.176 0.000 0.899 80 S HN 0.336 nan 8.310 nan 0.000 0.497 81 P HA 0.101 nan 4.420 nan 0.000 0.267 81 P C 0.714 177.885 177.300 -0.214 0.000 1.200 81 P CA -0.227 62.941 63.100 0.112 0.000 0.772 81 P CB 0.530 32.258 31.700 0.047 0.000 0.855 82 K N 2.240 122.214 120.400 -0.710 0.000 2.103 82 K HA -0.126 4.194 4.320 0.001 0.000 0.207 82 K C 1.702 178.069 176.600 -0.388 0.000 1.048 82 K CA 1.349 57.102 56.287 -0.892 0.000 0.930 82 K CB -0.351 31.385 32.500 -1.272 0.000 0.716 82 K HN 0.417 nan 8.250 nan 0.000 0.444 83 I N 0.611 121.029 120.570 -0.254 0.000 2.423 83 I HA -0.264 3.907 4.170 0.001 0.000 0.254 83 I C 2.029 178.090 176.117 -0.092 0.000 1.151 83 I CA 0.752 61.968 61.300 -0.140 0.000 1.421 83 I CB -0.590 37.354 38.000 -0.094 0.000 1.079 83 I HN -0.071 nan 8.210 nan 0.000 0.431 84 V N 1.262 121.127 119.914 -0.080 0.000 2.370 84 V HA -0.324 3.797 4.120 0.001 0.000 0.252 84 V C 2.592 178.669 176.094 -0.028 0.000 1.068 84 V CA 2.648 64.927 62.300 -0.035 0.000 1.061 84 V CB -1.286 30.533 31.823 -0.008 0.000 0.656 84 V HN 0.520 nan 8.190 nan 0.000 0.455 85 T N 0.465 114.993 114.554 -0.042 0.000 2.652 85 T HA -0.238 4.113 4.350 0.001 0.000 0.267 85 T C 2.078 176.767 174.700 -0.019 0.000 1.039 85 T CA 1.894 63.984 62.100 -0.017 0.000 1.153 85 T CB -0.508 68.348 68.868 -0.019 0.000 0.863 85 T HN 0.621 nan 8.240 nan 0.000 0.428 86 A N 0.853 123.651 122.820 -0.035 0.000 1.902 86 A HA -0.014 4.306 4.320 0.001 0.000 0.217 86 A C 2.322 179.892 177.584 -0.022 0.000 1.181 86 A CA 1.266 53.284 52.037 -0.031 0.000 0.623 86 A CB -0.798 18.177 19.000 -0.042 0.000 0.818 86 A HN 0.515 nan 8.150 nan 0.000 0.443 87 I N -0.895 119.661 120.570 -0.024 0.000 2.142 87 I HA -0.272 3.898 4.170 0.001 0.000 0.240 87 I C 2.791 178.904 176.117 -0.008 0.000 1.078 87 I CA 1.382 62.673 61.300 -0.015 0.000 1.343 87 I CB -0.332 37.660 38.000 -0.015 0.000 1.046 87 I HN 0.280 nan 8.210 nan 0.000 0.405 88 Q N 0.547 120.345 119.800 -0.004 0.000 2.124 88 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 88 Q C 2.366 178.368 176.000 0.004 0.000 0.977 88 Q CA 1.847 57.652 55.803 0.004 0.000 0.850 88 Q CB -0.404 28.341 28.738 0.011 0.000 0.901 88 Q HN 0.578 nan 8.270 nan 0.000 0.429 89 A N 0.633 123.453 122.820 0.001 0.000 1.902 89 A HA -0.121 4.199 4.320 0.001 0.000 0.217 89 A C 2.299 179.881 177.584 -0.004 0.000 1.181 89 A CA 2.002 54.040 52.037 0.000 0.000 0.623 89 A CB -0.731 18.267 19.000 -0.004 0.000 0.818 89 A HN 0.382 nan 8.150 nan 0.000 0.443 90 A N 0.256 123.071 122.820 -0.007 0.000 1.877 90 A HA -0.218 4.102 4.320 0.001 0.000 0.216 90 A C 1.920 179.501 177.584 -0.006 0.000 1.186 90 A CA 1.836 53.868 52.037 -0.008 0.000 0.620 90 A CB -0.701 18.293 19.000 -0.010 0.000 0.822 90 A HN 0.535 nan 8.150 nan 0.000 0.443 91 N N -0.186 118.512 118.700 -0.003 0.000 2.205 91 N HA -0.145 4.595 4.740 0.001 0.000 0.186 91 N C 1.633 177.143 175.510 -0.000 0.000 1.015 91 N CA 1.531 54.581 53.050 -0.001 0.000 0.862 91 N CB -0.413 38.076 38.487 0.002 0.000 0.986 91 N HN 0.424 nan 8.380 nan 0.000 0.429 92 M N 0.376 119.977 119.600 0.001 0.000 2.202 92 M HA -0.105 4.376 4.480 0.001 0.000 0.262 92 M C 1.997 178.293 176.300 -0.006 0.000 1.063 92 M CA 1.416 56.718 55.300 0.002 0.000 1.097 92 M CB -1.549 31.055 32.600 0.007 0.000 1.382 92 M HN 0.277 nan 8.290 nan 0.000 0.413 93 T N -1.886 112.663 114.554 -0.009 0.000 2.995 93 T HA -0.057 4.294 4.350 0.001 0.000 0.269 93 T C 1.697 176.390 174.700 -0.012 0.000 1.091 93 T CA 0.683 62.775 62.100 -0.014 0.000 1.128 93 T CB -0.220 68.640 68.868 -0.014 0.000 0.891 93 T HN 0.471 nan 8.240 nan 0.000 0.492 94 R N 0.635 121.130 120.500 -0.008 0.000 2.312 94 R HA 0.389 4.730 4.340 0.001 0.000 0.205 94 R C 1.698 177.995 176.300 -0.005 0.000 0.904 94 R CA 0.302 56.398 56.100 -0.006 0.000 1.052 94 R CB 0.062 30.360 30.300 -0.004 0.000 1.014 94 R HN 0.478 nan 8.270 nan 0.000 0.503 95 G N 1.663 110.460 108.800 -0.005 0.000 2.176 95 G HA2 -0.291 3.669 3.960 0.001 0.000 0.252 95 G HA3 -0.291 3.669 3.960 0.001 0.000 0.252 95 G C 0.665 175.566 174.900 0.001 0.000 1.024 95 G CA 0.785 45.883 45.100 -0.002 0.000 0.755 95 G HN 0.451 nan 8.290 nan 0.000 0.507 96 T N -2.237 112.318 114.554 0.003 0.000 3.040 96 T HA 0.371 4.722 4.350 0.001 0.000 0.250 96 T C 1.391 176.095 174.700 0.007 0.000 1.058 96 T CA 1.082 63.185 62.100 0.004 0.000 0.988 96 T CB 0.372 69.242 68.868 0.004 0.000 0.993 96 T HN 1.273 nan 8.240 nan 0.000 0.519 97 T N -0.754 113.804 114.554 0.008 0.000 2.828 97 T HA 0.511 4.861 4.350 0.001 0.000 0.290 97 T C 1.816 176.523 174.700 0.012 0.000 1.019 97 T CA -0.031 62.076 62.100 0.011 0.000 1.031 97 T CB 1.000 69.876 68.868 0.014 0.000 1.001 97 T HN 0.112 nan 8.240 nan 0.000 0.531 98 G N 0.156 108.964 108.800 0.013 0.000 2.446 98 G HA2 -0.170 3.790 3.960 0.001 0.000 0.217 98 G HA3 -0.170 3.790 3.960 0.001 0.000 0.217 98 G C 1.450 176.358 174.900 0.013 0.000 1.168 98 G CA 0.858 45.965 45.100 0.011 0.000 0.771 98 G HN 0.649 nan 8.290 nan 0.000 0.551 99 V N 0.234 120.159 119.914 0.019 0.000 2.407 99 V HA -0.197 3.923 4.120 0.001 0.000 0.248 99 V C 3.027 179.136 176.094 0.024 0.000 1.055 99 V CA 1.648 63.962 62.300 0.025 0.000 1.049 99 V CB -0.548 31.296 31.823 0.036 0.000 0.662 99 V HN 0.509 nan 8.190 nan 0.000 0.455 100 C N -0.787 118.525 119.300 0.019 0.000 2.429 100 C HA -0.107 4.354 4.460 0.001 0.000 0.277 100 C C 2.753 177.750 174.990 0.012 0.000 1.262 100 C CA 0.931 59.958 59.018 0.014 0.000 1.733 100 C CB -0.733 27.012 27.740 0.008 0.000 2.010 100 C HN 0.439 nan 8.230 nan 0.000 0.483 101 V N 0.979 120.900 119.914 0.011 0.000 2.295 101 V HA -0.207 3.914 4.120 0.001 0.000 0.246 101 V C 2.297 178.398 176.094 0.011 0.000 1.049 101 V CA 1.913 64.218 62.300 0.010 0.000 1.024 101 V CB -0.573 31.256 31.823 0.009 0.000 0.648 101 V HN 0.546 nan 8.190 nan 0.000 0.447 102 L N -0.084 121.147 121.223 0.013 0.000 2.093 102 L HA -0.100 4.241 4.340 0.001 0.000 0.208 102 L C 2.708 179.590 176.870 0.019 0.000 1.085 102 L CA 1.420 56.268 54.840 0.014 0.000 0.755 102 L CB -0.857 41.209 42.059 0.012 0.000 0.904 102 L HN 0.355 nan 8.230 nan 0.000 0.435 103 A N 0.330 123.164 122.820 0.023 0.000 1.898 103 A HA -0.122 4.198 4.320 0.001 0.000 0.216 103 A C 2.577 180.172 177.584 0.020 0.000 1.181 103 A CA 1.595 53.648 52.037 0.028 0.000 0.620 103 A CB -0.648 18.374 19.000 0.036 0.000 0.819 103 A HN 0.372 nan 8.150 nan 0.000 0.442 104 A N -0.962 121.867 122.820 0.014 0.000 1.940 104 A HA -0.235 4.086 4.320 0.001 0.000 0.219 104 A C 2.137 179.726 177.584 0.009 0.000 1.176 104 A CA 2.143 54.186 52.037 0.010 0.000 0.631 104 A CB -0.529 18.476 19.000 0.007 0.000 0.814 104 A HN 0.539 nan 8.150 nan 0.000 0.446 105 Q N -0.493 119.314 119.800 0.011 0.000 2.124 105 Q HA 0.016 4.356 4.340 0.001 0.000 0.202 105 Q C 1.822 177.830 176.000 0.012 0.000 0.977 105 Q CA 1.787 57.597 55.803 0.011 0.000 0.850 105 Q CB -0.432 28.313 28.738 0.012 0.000 0.901 105 Q HN 0.595 nan 8.270 nan 0.000 0.429 106 A N -1.221 121.608 122.820 0.015 0.000 2.251 106 A HA 0.408 4.728 4.320 0.001 0.000 0.209 106 A C 1.361 178.951 177.584 0.010 0.000 1.187 106 A CA 0.612 52.658 52.037 0.015 0.000 0.823 106 A CB -0.557 18.456 19.000 0.021 0.000 0.846 106 A HN 0.536 nan 8.150 nan 0.000 0.486 107 G N -1.599 107.206 108.800 0.009 0.000 2.179 107 G HA2 0.068 4.028 3.960 0.001 0.000 0.257 107 G HA3 0.068 4.028 3.960 0.001 0.000 0.257 107 G C 0.348 175.252 174.900 0.005 0.000 1.010 107 G CA 0.552 45.655 45.100 0.005 0.000 0.736 107 G HN 1.561 nan 8.290 nan 0.000 0.513 108 A N -1.086 121.743 122.820 0.014 0.000 2.294 108 A HA 1.019 5.340 4.320 0.001 0.000 0.330 108 A C 0.297 177.901 177.584 0.034 0.000 1.133 108 A CA 0.715 52.765 52.037 0.023 0.000 0.836 108 A CB 1.086 20.105 19.000 0.032 0.000 1.190 108 A HN 1.704 nan 8.150 nan 0.000 0.492 109 K N 0.314 120.750 120.400 0.060 0.000 2.182 109 K HA 0.649 4.969 4.320 0.001 0.000 0.262 109 K C -0.822 175.837 176.600 0.099 0.000 0.957 109 K CA -0.559 55.761 56.287 0.054 0.000 0.842 109 K CB 1.309 33.847 32.500 0.064 0.000 1.099 109 K HN 0.881 nan 8.250 nan 0.000 0.438 110 V N 4.257 124.179 119.914 0.013 0.000 2.407 110 V HA 0.281 4.401 4.120 0.001 0.000 0.278 110 V C -0.183 175.874 176.094 -0.062 0.000 1.037 110 V CA -0.743 61.586 62.300 0.047 0.000 0.900 110 V CB 0.763 32.602 31.823 0.028 0.000 0.983 110 V HN 0.887 nan 8.190 nan 0.000 0.459 111 H N 3.717 122.848 119.070 0.101 0.000 2.581 111 H HA 0.364 4.920 4.556 0.001 0.000 0.308 111 H C -0.666 174.707 175.328 0.074 0.000 1.040 111 H CA -0.514 55.606 56.048 0.119 0.000 1.231 111 H CB 1.821 31.717 29.762 0.223 0.000 1.396 111 H HN 0.439 nan 8.280 nan 0.000 0.467 112 V N 6.208 126.173 119.914 0.084 0.000 2.432 112 V HA 0.211 4.332 4.120 0.001 0.000 0.271 112 V C 0.655 176.758 176.094 0.015 0.000 1.046 112 V CA -0.300 62.027 62.300 0.045 0.000 0.945 112 V CB 0.622 32.453 31.823 0.014 0.000 0.992 112 V HN 0.566 nan 8.190 nan 0.000 0.471 113 I N 3.604 124.172 120.570 -0.004 0.000 2.418 113 I HA 0.353 4.523 4.170 0.001 0.000 0.287 113 I C -0.511 175.574 176.117 -0.054 0.000 1.008 113 I CA -0.473 60.788 61.300 -0.065 0.000 1.104 113 I CB 1.923 39.852 38.000 -0.119 0.000 1.264 113 I HN 0.517 nan 8.210 nan 0.000 0.438 114 D N 6.352 126.711 120.400 -0.069 0.000 2.339 114 D HA 0.184 4.824 4.640 0.001 0.000 0.241 114 D C 0.644 176.893 176.300 -0.085 0.000 1.183 114 D CA -0.239 53.726 54.000 -0.059 0.000 0.859 114 D CB 1.528 42.294 40.800 -0.056 0.000 1.067 114 D HN 0.373 nan 8.370 nan 0.000 0.484 115 V N 1.520 121.396 119.914 -0.064 0.000 3.578 115 V HA 0.570 4.690 4.120 0.001 0.000 0.290 115 V C 0.972 176.971 176.094 -0.158 0.000 1.376 115 V CA 0.316 62.550 62.300 -0.110 0.000 1.083 115 V CB 0.299 32.090 31.823 -0.054 0.000 0.911 115 V HN 0.625 nan 8.190 nan 0.000 0.433 116 G N 0.674 109.444 108.800 -0.049 0.000 4.275 116 G HA2 0.168 4.129 3.960 0.001 0.000 0.226 116 G HA3 0.168 4.129 3.960 0.001 0.000 0.226 116 G C -0.400 174.546 174.900 0.076 0.000 1.391 116 G CA -0.586 44.535 45.100 0.035 0.000 1.225 116 G HN 0.329 nan 8.290 nan 0.000 0.627 117 I N 1.041 121.615 120.570 0.008 0.000 2.588 117 I HA 0.141 4.312 4.170 0.001 0.000 0.283 117 I C 0.158 176.266 176.117 -0.015 0.000 1.119 117 I CA -0.178 61.118 61.300 -0.007 0.000 1.419 117 I CB 1.119 39.108 38.000 -0.019 0.000 1.394 117 I HN 0.054 nan 8.210 nan 0.000 0.562 118 D N 6.502 126.885 120.400 -0.027 0.000 2.558 118 D HA 0.540 5.180 4.640 0.001 0.000 0.221 118 D C -0.432 175.840 176.300 -0.047 0.000 1.143 118 D CA 0.203 54.183 54.000 -0.034 0.000 1.010 118 D CB 0.024 40.795 40.800 -0.048 0.000 1.068 118 D HN 0.650 nan 8.370 nan 0.000 0.511 119 A N 2.252 125.050 122.820 -0.037 0.000 2.515 119 A HA 0.395 4.716 4.320 0.001 0.000 0.292 119 A C -0.558 177.007 177.584 -0.031 0.000 1.065 119 A CA -0.889 51.126 52.037 -0.037 0.000 0.641 119 A CB 0.560 19.535 19.000 -0.042 0.000 1.306 119 A HN 0.261 nan 8.150 nan 0.000 0.441 120 E N 0.949 121.132 120.200 -0.028 0.000 2.408 120 E HA 0.355 4.705 4.350 0.001 0.000 0.259 120 E C -2.158 174.425 176.600 -0.027 0.000 1.110 120 E CA -1.265 55.119 56.400 -0.026 0.000 0.929 120 E CB 0.079 29.765 29.700 -0.022 0.000 0.971 120 E HN 0.374 nan 8.360 nan 0.000 0.438 121 P HA 0.001 nan 4.420 nan 0.000 0.266 121 P C -0.700 176.585 177.300 -0.025 0.000 1.195 121 P CA 0.586 63.668 63.100 -0.030 0.000 0.768 121 P CB 0.304 31.986 31.700 -0.030 0.000 0.838 122 I N 5.267 125.822 120.570 -0.026 0.000 2.312 122 I HA 0.242 4.412 4.170 0.001 0.000 0.290 122 I C -1.957 174.148 176.117 -0.019 0.000 1.008 122 I CA -2.409 58.879 61.300 -0.021 0.000 1.226 122 I CB 0.948 38.936 38.000 -0.020 0.000 1.371 122 I HN 0.160 nan 8.210 nan 0.000 0.468 123 P HA 0.155 nan 4.420 nan 0.000 0.267 123 P C 0.895 178.187 177.300 -0.013 0.000 1.205 123 P CA 0.404 63.496 63.100 -0.014 0.000 0.765 123 P CB 0.860 32.553 31.700 -0.011 0.000 0.828 124 G N 1.138 109.931 108.800 -0.011 0.000 2.232 124 G HA2 -0.185 3.776 3.960 0.001 0.000 0.226 124 G HA3 -0.185 3.776 3.960 0.001 0.000 0.226 124 G C -0.098 174.796 174.900 -0.011 0.000 0.996 124 G CA -0.156 44.938 45.100 -0.010 0.000 0.626 124 G HN 0.555 nan 8.290 nan 0.000 0.509 125 V N 1.889 121.794 119.914 -0.016 0.000 2.539 125 V HA 0.622 4.742 4.120 0.001 0.000 0.292 125 V C 1.093 177.169 176.094 -0.030 0.000 1.045 125 V CA -0.161 62.127 62.300 -0.020 0.000 0.945 125 V CB 1.755 33.564 31.823 -0.023 0.000 0.993 125 V HN 0.929 nan 8.190 nan 0.000 0.464 126 V N 5.080 124.969 119.914 -0.041 0.000 2.521 126 V HA 0.260 4.380 4.120 0.001 0.000 0.286 126 V C 0.302 176.334 176.094 -0.103 0.000 1.034 126 V CA -0.149 62.103 62.300 -0.079 0.000 1.045 126 V CB 0.975 32.714 31.823 -0.139 0.000 0.974 126 V HN 0.947 nan 8.190 nan 0.000 0.480 127 N N 6.417 125.063 118.700 -0.090 0.000 2.420 127 N HA 0.421 5.161 4.740 0.001 0.000 0.249 127 N C -0.288 175.153 175.510 -0.116 0.000 1.033 127 N CA -0.147 52.848 53.050 -0.091 0.000 0.944 127 N CB 0.907 39.354 38.487 -0.066 0.000 1.113 127 N HN 0.870 nan 8.380 nan 0.000 0.502 128 M N 2.927 122.446 119.600 -0.135 0.000 3.017 128 M HA 0.150 4.631 4.480 0.001 0.000 0.423 128 M C -0.155 176.039 176.300 -0.176 0.000 1.395 128 M CA -0.497 54.713 55.300 -0.149 0.000 0.816 128 M CB 0.562 33.061 32.600 -0.168 0.000 1.440 128 M HN 0.339 nan 8.290 nan 0.000 0.506 129 R N -0.153 120.247 120.500 -0.165 0.000 2.480 129 R HA 0.120 4.460 4.340 0.001 0.000 0.303 129 R C 0.374 176.497 176.300 -0.296 0.000 0.985 129 R CA -0.126 55.848 56.100 -0.210 0.000 1.051 129 R CB 0.403 30.616 30.300 -0.144 0.000 0.935 129 R HN 0.060 nan 8.270 nan 0.000 0.410 130 V N 2.258 121.853 119.914 -0.532 0.000 2.379 130 V HA 0.081 4.201 4.120 0.001 0.000 0.243 130 V C 1.090 176.927 176.094 -0.427 0.000 1.035 130 V CA 1.972 63.894 62.300 -0.628 0.000 1.035 130 V CB -0.456 30.628 31.823 -1.231 0.000 0.673 130 V HN 1.004 nan 8.190 nan 0.000 0.457 131 A N -1.264 121.310 122.820 -0.410 0.000 2.586 131 A HA 0.572 4.893 4.320 0.001 0.000 0.290 131 A C -0.509 177.089 177.584 0.024 0.000 1.086 131 A CA -0.723 51.263 52.037 -0.086 0.000 0.665 131 A CB 0.856 19.914 19.000 0.097 0.000 1.279 131 A HN 0.070 nan 8.150 nan 0.000 0.423 132 R N 0.937 121.463 120.500 0.043 0.000 2.878 132 R HA 0.404 4.744 4.340 0.001 0.000 0.239 132 R C 0.610 176.960 176.300 0.083 0.000 1.515 132 R CA 1.281 57.405 56.100 0.041 0.000 1.210 132 R CB -0.660 29.646 30.300 0.011 0.000 1.209 132 R HN 1.874 nan 8.270 nan 0.000 0.610 133 G N 0.977 109.868 108.800 0.151 0.000 2.733 133 G HA2 -0.249 3.712 3.960 0.001 0.000 0.686 133 G HA3 -0.249 3.712 3.960 0.001 0.000 0.686 133 G C 0.091 175.049 174.900 0.095 0.000 1.373 133 G CA -0.551 44.600 45.100 0.085 0.000 0.838 133 G HN 0.719 nan 8.290 nan 0.000 0.588 134 C N 0.762 119.883 119.300 -0.299 0.000 2.328 134 C HA 1.008 5.468 4.460 0.001 0.000 0.378 134 C C 1.549 176.418 174.990 -0.203 0.000 1.249 134 C CA 0.113 58.807 59.018 -0.541 0.000 2.204 134 C CB 0.932 27.962 27.740 -1.183 0.000 2.218 134 C HN 2.300 nan 8.230 nan 0.000 0.564 135 G N 0.896 109.604 108.800 -0.154 0.000 2.594 135 G HA2 0.275 4.236 3.960 0.001 0.000 0.243 135 G HA3 0.275 4.236 3.960 0.001 0.000 0.243 135 G C -0.090 174.786 174.900 -0.040 0.000 1.229 135 G CA -0.209 44.856 45.100 -0.058 0.000 0.843 135 G HN 1.000 nan 8.290 nan 0.000 0.578 136 N N 0.912 119.610 118.700 -0.002 0.000 2.399 136 N HA 0.008 4.749 4.740 0.001 0.000 0.259 136 N C 1.798 177.307 175.510 -0.000 0.000 1.160 136 N CA -0.614 52.446 53.050 0.016 0.000 0.946 136 N CB 0.366 38.872 38.487 0.030 0.000 1.156 136 N HN 0.479 nan 8.380 nan 0.000 0.489 137 I N 1.445 122.012 120.570 -0.004 0.000 2.657 137 I HA -0.129 4.042 4.170 0.001 0.000 0.261 137 I C 1.630 177.738 176.117 -0.015 0.000 1.212 137 I CA 1.084 62.374 61.300 -0.015 0.000 1.453 137 I CB -0.255 37.734 38.000 -0.019 0.000 1.092 137 I HN 0.374 nan 8.210 nan 0.000 0.452 138 A N 1.584 124.398 122.820 -0.010 0.000 2.019 138 A HA -0.044 4.276 4.320 0.001 0.000 0.219 138 A C 2.174 179.751 177.584 -0.012 0.000 1.164 138 A CA 2.051 54.080 52.037 -0.013 0.000 0.644 138 A CB -0.650 18.342 19.000 -0.014 0.000 0.805 138 A HN 0.634 nan 8.150 nan 0.000 0.449 139 V N -5.517 114.393 119.914 -0.008 0.000 3.346 139 V HA 0.664 4.785 4.120 0.001 0.000 0.309 139 V C 0.551 176.640 176.094 -0.007 0.000 1.457 139 V CA 0.414 62.710 62.300 -0.007 0.000 1.069 139 V CB -0.417 31.404 31.823 -0.002 0.000 0.944 139 V HN 1.002 nan 8.190 nan 0.000 0.449 140 G N 0.412 109.206 108.800 -0.010 0.000 2.325 140 G HA2 0.471 4.431 3.960 0.001 0.000 0.295 140 G HA3 0.471 4.431 3.960 0.001 0.000 0.295 140 G C -3.588 171.302 174.900 -0.016 0.000 1.274 140 G CA -0.283 44.810 45.100 -0.011 0.000 0.857 140 G HN 0.080 nan 8.290 nan 0.000 0.499 141 P HA 0.430 nan 4.420 nan 0.000 0.276 141 P C 0.742 178.022 177.300 -0.034 0.000 1.244 141 P CA 0.582 63.669 63.100 -0.022 0.000 0.801 141 P CB 1.653 33.346 31.700 -0.012 0.000 1.006 142 A N 2.867 125.654 122.820 -0.055 0.000 1.969 142 A HA 0.057 4.377 4.320 0.001 0.000 0.218 142 A C 1.251 178.766 177.584 -0.115 0.000 1.169 142 A CA 1.720 53.688 52.037 -0.116 0.000 0.635 142 A CB -0.734 18.180 19.000 -0.143 0.000 0.810 142 A HN 0.760 nan 8.150 nan 0.000 0.445 143 M N -3.465 116.119 119.600 -0.027 0.000 3.472 143 M HA 0.443 4.923 4.480 0.001 0.000 0.293 143 M C -0.696 175.636 176.300 0.054 0.000 1.316 143 M CA -0.325 55.010 55.300 0.057 0.000 0.857 143 M CB 1.281 33.982 32.600 0.170 0.000 1.708 143 M HN 0.151 nan 8.290 nan 0.000 0.505 144 S N 0.006 115.749 115.700 0.072 0.000 2.610 144 S HA 0.431 4.901 4.470 0.001 0.000 0.273 144 S C 0.669 175.297 174.600 0.047 0.000 1.274 144 S CA -0.371 57.857 58.200 0.047 0.000 1.023 144 S CB 2.001 65.224 63.200 0.039 0.000 0.962 144 S HN 0.948 nan 8.310 nan 0.000 0.523 145 R N 0.155 120.675 120.500 0.032 0.000 2.091 145 R HA -0.105 4.235 4.340 0.001 0.000 0.238 145 R C 1.765 178.083 176.300 0.030 0.000 1.136 145 R CA 1.404 57.522 56.100 0.030 0.000 0.959 145 R CB -0.628 29.685 30.300 0.022 0.000 0.856 145 R HN 0.721 nan 8.270 nan 0.000 0.437 146 L N 1.256 122.494 121.223 0.025 0.000 1.989 146 L HA -0.233 4.107 4.340 0.001 0.000 0.211 146 L C 2.483 179.364 176.870 0.019 0.000 1.071 146 L CA 1.886 56.737 54.840 0.018 0.000 0.749 146 L CB -0.593 41.473 42.059 0.012 0.000 0.890 146 L HN 0.278 nan 8.230 nan 0.000 0.431 147 Q N -1.560 118.259 119.800 0.032 0.000 2.096 147 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 147 Q C 2.268 178.296 176.000 0.047 0.000 0.982 147 Q CA 1.741 57.565 55.803 0.036 0.000 0.850 147 Q CB -0.327 28.462 28.738 0.085 0.000 0.901 147 Q HN 0.634 nan 8.270 nan 0.000 0.422 148 A N 1.061 123.921 122.820 0.068 0.000 1.902 148 A HA -0.228 4.093 4.320 0.001 0.000 0.217 148 A C 1.806 179.414 177.584 0.039 0.000 1.181 148 A CA 1.522 53.601 52.037 0.070 0.000 0.623 148 A CB -0.402 18.640 19.000 0.070 0.000 0.818 148 A HN 0.339 nan 8.150 nan 0.000 0.443 149 E N -0.280 119.936 120.200 0.027 0.000 2.106 149 E HA -0.080 4.270 4.350 0.001 0.000 0.192 149 E C 2.308 178.910 176.600 0.003 0.000 0.984 149 E CA 0.820 57.228 56.400 0.014 0.000 0.806 149 E CB -0.264 29.443 29.700 0.012 0.000 0.750 149 E HN 0.620 nan 8.360 nan 0.000 0.458 150 A N 1.292 124.110 122.820 -0.002 0.000 1.877 150 A HA -0.168 4.152 4.320 0.001 0.000 0.216 150 A C 2.173 179.743 177.584 -0.024 0.000 1.186 150 A CA 1.035 53.062 52.037 -0.016 0.000 0.620 150 A CB -0.561 18.424 19.000 -0.025 0.000 0.822 150 A HN 0.219 nan 8.150 nan 0.000 0.443 151 L N -0.207 121.001 121.223 -0.025 0.000 2.046 151 L HA -0.103 4.237 4.340 0.001 0.000 0.208 151 L C 2.329 179.188 176.870 -0.019 0.000 1.077 151 L CA 1.529 56.349 54.840 -0.034 0.000 0.747 151 L CB -0.456 41.582 42.059 -0.035 0.000 0.896 151 L HN 0.419 nan 8.230 nan 0.000 0.432 152 L N -1.488 119.733 121.223 -0.003 0.000 1.990 152 L HA -0.291 4.049 4.340 0.001 0.000 0.213 152 L C 2.526 179.387 176.870 -0.016 0.000 1.072 152 L CA 1.256 56.093 54.840 -0.005 0.000 0.755 152 L CB -0.675 41.385 42.059 0.002 0.000 0.889 152 L HN 0.321 nan 8.230 nan 0.000 0.432 153 L N 0.111 121.325 121.223 -0.014 0.000 1.989 153 L HA -0.273 4.068 4.340 0.001 0.000 0.211 153 L C 2.547 179.408 176.870 -0.015 0.000 1.071 153 L CA 2.032 56.862 54.840 -0.016 0.000 0.749 153 L CB -0.723 41.328 42.059 -0.014 0.000 0.890 153 L HN 0.287 nan 8.230 nan 0.000 0.431 154 E N -1.309 118.880 120.200 -0.018 0.000 2.051 154 E HA -0.172 4.178 4.350 0.001 0.000 0.192 154 E C 2.113 178.714 176.600 0.002 0.000 0.991 154 E CA 1.552 57.944 56.400 -0.013 0.000 0.799 154 E CB -0.037 29.642 29.700 -0.035 0.000 0.748 154 E HN 0.272 nan 8.360 nan 0.000 0.449 155 V N 0.244 120.149 119.914 -0.015 0.000 2.358 155 V HA -0.235 3.885 4.120 0.001 0.000 0.246 155 V C 2.418 178.516 176.094 0.007 0.000 1.047 155 V CA 1.752 64.051 62.300 -0.003 0.000 1.035 155 V CB -0.645 31.163 31.823 -0.025 0.000 0.658 155 V HN 0.274 nan 8.190 nan 0.000 0.452 156 S N -0.367 115.318 115.700 -0.026 0.000 2.372 156 S HA -0.325 4.145 4.470 0.001 0.000 0.227 156 S C 2.449 177.016 174.600 -0.055 0.000 1.044 156 S CA 2.504 60.670 58.200 -0.058 0.000 1.050 156 S CB -0.413 62.757 63.200 -0.050 0.000 0.901 156 S HN 0.724 nan 8.310 nan 0.000 0.447 157 R N 0.043 120.533 120.500 -0.016 0.000 2.066 157 R HA -0.045 4.295 4.340 0.001 0.000 0.232 157 R C 1.989 178.294 176.300 0.008 0.000 1.131 157 R CA 2.006 58.100 56.100 -0.010 0.000 0.955 157 R CB -1.865 28.437 30.300 0.004 0.000 0.851 157 R HN 0.662 nan 8.270 nan 0.000 0.432 158 Y N 1.172 121.427 120.300 -0.074 0.000 2.165 158 Y HA -0.147 4.403 4.550 0.001 0.000 0.286 158 Y C 2.781 178.623 175.900 -0.098 0.000 1.155 158 Y CA 1.634 59.692 58.100 -0.069 0.000 1.164 158 Y CB -0.517 37.907 38.460 -0.060 0.000 0.978 158 Y HN 0.400 nan 8.280 nan 0.000 0.513 159 A N -0.942 121.843 122.820 -0.059 0.000 1.883 159 A HA -0.262 4.059 4.320 0.001 0.000 0.217 159 A C 2.433 179.854 177.584 -0.271 0.000 1.186 159 A CA 1.827 53.705 52.037 -0.264 0.000 0.624 159 A CB -1.666 17.120 19.000 -0.358 0.000 0.822 159 A HN 0.650 nan 8.150 nan 0.000 0.444 160 c N -0.816 117.675 118.600 -0.181 0.000 2.435 160 c HA 0.066 4.636 4.570 0.001 0.000 0.279 160 c C 2.956 177.004 174.090 -0.070 0.000 1.321 160 c CA 1.180 57.447 56.329 -0.103 0.000 1.752 160 c CB -1.464 40.991 42.510 -0.091 0.000 1.959 160 c HN 0.774 nan 8.230 nan 0.000 0.500 161 D N -0.321 120.010 120.400 -0.116 0.000 2.178 161 D HA -0.083 4.558 4.640 0.001 0.000 0.201 161 D C 1.863 178.084 176.300 -0.132 0.000 0.980 161 D CA 1.124 55.050 54.000 -0.122 0.000 0.842 161 D CB -0.343 40.370 40.800 -0.145 0.000 0.948 161 D HN 0.404 nan 8.370 nan 0.000 0.472 162 L N 0.049 121.174 121.223 -0.164 0.000 2.093 162 L HA -0.015 4.325 4.340 0.001 0.000 0.208 162 L C 3.346 180.215 176.870 -0.002 0.000 1.085 162 L CA 1.611 56.385 54.840 -0.110 0.000 0.755 162 L CB -1.129 40.892 42.059 -0.064 0.000 0.904 162 L HN 0.408 nan 8.230 nan 0.000 0.435 163 A N -0.624 122.250 122.820 0.091 0.000 1.948 163 A HA -0.280 4.041 4.320 0.001 0.000 0.220 163 A C 2.198 179.782 177.584 -0.000 0.000 1.177 163 A CA 1.610 53.692 52.037 0.075 0.000 0.636 163 A CB -0.587 18.478 19.000 0.109 0.000 0.815 163 A HN 0.468 nan 8.150 nan 0.000 0.449 164 Q N -1.417 118.375 119.800 -0.015 0.000 2.437 164 Q HA -0.148 4.192 4.340 0.001 0.000 0.210 164 Q C 2.053 178.035 176.000 -0.030 0.000 0.972 164 Q CA 1.258 57.046 55.803 -0.025 0.000 0.903 164 Q CB -0.135 28.584 28.738 -0.032 0.000 0.967 164 Q HN 0.722 nan 8.270 nan 0.000 0.486 165 R N -0.555 119.923 120.500 -0.037 0.000 2.362 165 R HA 0.236 4.577 4.340 0.001 0.000 0.227 165 R C 1.248 177.526 176.300 -0.037 0.000 0.905 165 R CA 0.944 57.023 56.100 -0.035 0.000 1.067 165 R CB -0.018 30.259 30.300 -0.039 0.000 1.078 165 R HN 0.405 nan 8.270 nan 0.000 0.516 166 G N -1.152 107.621 108.800 -0.045 0.000 2.184 166 G HA2 -0.160 3.800 3.960 0.001 0.000 0.206 166 G HA3 -0.160 3.800 3.960 0.001 0.000 0.206 166 G C 0.168 175.012 174.900 -0.094 0.000 0.995 166 G CA -0.021 45.045 45.100 -0.056 0.000 0.651 166 G HN 0.595 nan 8.290 nan 0.000 0.511 167 V N 1.954 121.791 119.914 -0.129 0.000 2.555 167 V HA 0.508 4.629 4.120 0.001 0.000 0.286 167 V C 1.583 177.485 176.094 -0.320 0.000 1.044 167 V CA 1.383 63.522 62.300 -0.268 0.000 1.026 167 V CB 1.305 32.898 31.823 -0.383 0.000 0.981 167 V HN 0.792 nan 8.190 nan 0.000 0.480 168 T N 1.702 116.051 114.554 -0.342 0.000 3.016 168 T HA 0.328 4.678 4.350 0.001 0.000 0.271 168 T C -0.253 174.285 174.700 -0.271 0.000 0.968 168 T CA -0.065 61.893 62.100 -0.237 0.000 0.891 168 T CB 0.285 69.082 68.868 -0.118 0.000 1.149 168 T HN 0.294 nan 8.240 nan 0.000 0.524 169 L N 1.334 122.294 121.223 -0.439 0.000 2.439 169 L HA 0.765 5.106 4.340 0.001 0.000 0.270 169 L C -1.995 174.609 176.870 -0.443 0.000 0.972 169 L CA -1.382 53.287 54.840 -0.285 0.000 0.836 169 L CB 1.443 43.430 42.059 -0.120 0.000 1.255 169 L HN 0.132 nan 8.230 nan 0.000 0.404 170 F N 2.386 122.355 119.950 0.033 0.000 2.523 170 F HA 0.886 5.413 4.527 0.001 0.000 0.329 170 F C 0.917 176.750 175.800 0.056 0.000 1.061 170 F CA -0.473 57.548 58.000 0.035 0.000 0.967 170 F CB 2.344 41.356 39.000 0.020 0.000 1.218 170 F HN 0.573 nan 8.300 nan 0.000 0.480 171 G N 0.458 109.423 108.800 0.275 0.000 2.591 171 G HA2 0.574 4.535 3.960 0.001 0.000 0.306 171 G HA3 0.574 4.535 3.960 0.001 0.000 0.306 171 G C -2.222 172.787 174.900 0.182 0.000 1.334 171 G CA -0.807 44.407 45.100 0.190 0.000 0.981 171 G HN 0.618 nan 8.290 nan 0.000 0.491 172 V N 0.967 120.965 119.914 0.141 0.000 2.680 172 V HA 1.010 5.130 4.120 0.001 0.000 0.309 172 V C 0.340 176.488 176.094 0.090 0.000 1.052 172 V CA 0.512 62.877 62.300 0.107 0.000 0.908 172 V CB 1.860 33.730 31.823 0.078 0.000 1.001 172 V HN 1.407 nan 8.190 nan 0.000 0.431 173 G N 4.343 113.190 108.800 0.077 0.000 2.645 173 G HA2 0.745 4.706 3.960 0.001 0.000 0.292 173 G HA3 0.745 4.706 3.960 0.001 0.000 0.292 173 G C -1.695 173.239 174.900 0.057 0.000 1.415 173 G CA -0.259 44.880 45.100 0.065 0.000 0.785 173 G HN 0.935 nan 8.290 nan 0.000 0.483 174 E N -1.585 118.647 120.200 0.054 0.000 2.459 174 E HA 0.822 5.173 4.350 0.001 0.000 0.275 174 E C -1.576 175.061 176.600 0.061 0.000 0.987 174 E CA -1.139 55.297 56.400 0.059 0.000 0.828 174 E CB 2.277 32.015 29.700 0.063 0.000 1.428 174 E HN 0.959 nan 8.360 nan 0.000 0.457 175 L N -0.321 120.945 121.223 0.073 0.000 2.661 175 L HA 0.771 5.112 4.340 0.001 0.000 0.263 175 L C -1.312 175.618 176.870 0.100 0.000 0.956 175 L CA 0.477 55.359 54.840 0.070 0.000 0.918 175 L CB 1.822 43.911 42.059 0.050 0.000 1.280 175 L HN 0.896 nan 8.230 nan 0.000 0.416 176 G N 5.633 114.504 108.800 0.117 0.000 2.193 176 G HA2 0.401 4.362 3.960 0.001 0.000 0.305 176 G HA3 0.401 4.362 3.960 0.001 0.000 0.305 176 G C -0.991 173.998 174.900 0.148 0.000 1.427 176 G CA -0.848 44.366 45.100 0.190 0.000 1.137 176 G HN 0.271 nan 8.290 nan 0.000 0.576 177 M N 1.693 121.375 119.600 0.137 0.000 2.251 177 M HA 0.363 4.843 4.480 0.001 0.000 0.343 177 M C 1.403 177.820 176.300 0.196 0.000 1.245 177 M CA 1.098 56.494 55.300 0.160 0.000 1.061 177 M CB 0.188 32.870 32.600 0.138 0.000 1.723 177 M HN 1.917 nan 8.290 nan 0.000 0.449 178 A N 2.891 125.802 122.820 0.151 0.000 3.201 178 A HA -0.245 4.075 4.320 0.001 0.000 0.260 178 A C 1.147 178.617 177.584 -0.189 0.000 1.222 178 A CA 1.202 53.272 52.037 0.056 0.000 1.124 178 A CB -2.430 16.692 19.000 0.204 0.000 1.155 178 A HN 0.939 nan 8.150 nan 0.000 0.924 179 N N 0.815 119.353 118.700 -0.269 0.000 2.453 179 N HA -0.101 4.639 4.740 0.001 0.000 0.183 179 N C 1.244 176.656 175.510 -0.163 0.000 1.041 179 N CA 2.292 55.095 53.050 -0.412 0.000 0.900 179 N CB -1.598 36.693 38.487 -0.328 0.000 0.961 179 N HN 1.124 nan 8.380 nan 0.000 0.443 180 T N -4.626 109.903 114.554 -0.042 0.000 3.051 180 T HA -0.014 4.336 4.350 0.001 0.000 0.269 180 T C 1.541 176.281 174.700 0.067 0.000 1.127 180 T CA 1.211 63.357 62.100 0.075 0.000 1.107 180 T CB -0.771 68.167 68.868 0.117 0.000 0.898 180 T HN 0.139 nan 8.240 nan 0.000 0.517 181 T N 2.863 117.402 114.554 -0.024 0.000 2.698 181 T HA 0.030 4.380 4.350 0.001 0.000 0.260 181 T C -0.500 174.189 174.700 -0.018 0.000 1.044 181 T CA 1.163 63.252 62.100 -0.019 0.000 1.149 181 T CB -1.149 67.693 68.868 -0.044 0.000 0.864 181 T HN 0.398 nan 8.240 nan 0.000 0.419 182 P HA 0.040 nan 4.420 nan 0.000 0.218 182 P C 1.399 178.674 177.300 -0.042 0.000 1.149 182 P CA 1.136 64.210 63.100 -0.043 0.000 0.817 182 P CB -0.238 31.443 31.700 -0.032 0.000 0.785 183 A N 0.750 123.539 122.820 -0.053 0.000 1.883 183 A HA -0.126 4.194 4.320 0.001 0.000 0.217 183 A C 2.470 180.007 177.584 -0.078 0.000 1.186 183 A CA 2.460 54.414 52.037 -0.139 0.000 0.624 183 A CB -1.596 17.283 19.000 -0.201 0.000 0.822 183 A HN 0.223 nan 8.150 nan 0.000 0.444 184 A N -0.334 122.572 122.820 0.144 0.000 1.902 184 A HA 0.189 4.509 4.320 0.001 0.000 0.217 184 A C 2.502 180.134 177.584 0.079 0.000 1.181 184 A CA 2.054 54.231 52.037 0.232 0.000 0.623 184 A CB -0.997 18.133 19.000 0.217 0.000 0.818 184 A HN 1.082 nan 8.150 nan 0.000 0.443 185 A N -0.392 122.438 122.820 0.016 0.000 1.902 185 A HA -0.129 4.192 4.320 0.001 0.000 0.217 185 A C 2.269 179.806 177.584 -0.079 0.000 1.181 185 A CA 1.801 53.819 52.037 -0.031 0.000 0.623 185 A CB -0.546 18.427 19.000 -0.045 0.000 0.818 185 A HN 0.528 nan 8.150 nan 0.000 0.443 186 M N -0.711 118.839 119.600 -0.084 0.000 2.067 186 M HA -0.139 4.342 4.480 0.001 0.000 0.260 186 M C 2.197 178.453 176.300 -0.073 0.000 1.069 186 M CA 1.526 56.741 55.300 -0.141 0.000 1.117 186 M CB -0.808 31.778 32.600 -0.024 0.000 1.334 186 M HN 0.255 nan 8.290 nan 0.000 0.407 187 V N 0.133 120.056 119.914 0.015 0.000 2.282 187 V HA -0.300 3.821 4.120 0.001 0.000 0.249 187 V C 2.631 178.741 176.094 0.026 0.000 1.057 187 V CA 2.310 64.651 62.300 0.068 0.000 1.032 187 V CB -0.954 30.937 31.823 0.114 0.000 0.645 187 V HN 0.569 nan 8.190 nan 0.000 0.447 188 S N -0.495 115.208 115.700 0.005 0.000 2.359 188 S HA -0.197 4.273 4.470 0.001 0.000 0.224 188 S C 1.964 176.528 174.600 -0.059 0.000 1.035 188 S CA 2.157 60.344 58.200 -0.021 0.000 1.018 188 S CB -0.293 62.897 63.200 -0.017 0.000 0.876 188 S HN 0.324 nan 8.310 nan 0.000 0.448 189 V N 0.965 120.802 119.914 -0.128 0.000 2.237 189 V HA -0.099 4.021 4.120 0.001 0.000 0.245 189 V C 2.249 178.252 176.094 -0.153 0.000 1.046 189 V CA 2.120 64.299 62.300 -0.203 0.000 1.007 189 V CB -1.014 30.595 31.823 -0.356 0.000 0.638 189 V HN 0.497 nan 8.190 nan 0.000 0.445 190 F N 0.415 120.344 119.950 -0.036 0.000 2.216 190 F HA -0.128 4.399 4.527 0.001 0.000 0.300 190 F C 2.554 178.330 175.800 -0.040 0.000 1.085 190 F CA 1.826 59.809 58.000 -0.028 0.000 1.326 190 F CB -1.091 37.890 39.000 -0.032 0.000 1.027 190 F HN 0.097 nan 8.300 nan 0.000 0.497 191 T N -1.791 112.807 114.554 0.074 0.000 3.044 191 T HA 0.233 4.584 4.350 0.001 0.000 0.255 191 T C 1.648 176.311 174.700 -0.062 0.000 1.073 191 T CA 0.936 62.930 62.100 -0.176 0.000 1.125 191 T CB -0.288 68.356 68.868 -0.374 0.000 0.908 191 T HN 0.407 nan 8.240 nan 0.000 0.480 192 G N 1.631 110.421 108.800 -0.017 0.000 2.136 192 G HA2 -0.231 3.729 3.960 0.001 0.000 0.242 192 G HA3 -0.231 3.729 3.960 0.001 0.000 0.242 192 G C 0.213 175.113 174.900 -0.001 0.000 0.989 192 G CA 0.237 45.341 45.100 0.006 0.000 0.682 192 G HN 0.524 nan 8.290 nan 0.000 0.522 193 S N -0.348 115.337 115.700 -0.024 0.000 2.610 193 S HA 0.491 4.961 4.470 0.001 0.000 0.273 193 S C 0.193 174.791 174.600 -0.004 0.000 1.274 193 S CA -0.201 57.995 58.200 -0.008 0.000 1.023 193 S CB 1.605 64.798 63.200 -0.013 0.000 0.962 193 S HN 0.505 nan 8.310 nan 0.000 0.523 194 D N 0.729 121.130 120.400 0.002 0.000 2.382 194 D HA 0.379 5.020 4.640 0.001 0.000 0.240 194 D C 1.089 177.390 176.300 0.001 0.000 1.146 194 D CA 0.172 54.171 54.000 -0.001 0.000 0.897 194 D CB 0.692 41.492 40.800 0.001 0.000 1.197 194 D HN 0.451 nan 8.370 nan 0.000 0.432 195 A N 3.138 125.956 122.820 -0.002 0.000 1.917 195 A HA -0.199 4.121 4.320 0.001 0.000 0.219 195 A C 2.243 179.827 177.584 -0.000 0.000 1.182 195 A CA 2.622 54.660 52.037 0.001 0.000 0.633 195 A CB -1.382 17.614 19.000 -0.006 0.000 0.819 195 A HN 0.684 nan 8.150 nan 0.000 0.448 196 K N -1.191 119.206 120.400 -0.005 0.000 2.074 196 K HA -0.120 4.200 4.320 0.001 0.000 0.209 196 K C 2.044 178.638 176.600 -0.009 0.000 1.048 196 K CA 2.469 58.750 56.287 -0.009 0.000 0.926 196 K CB -1.738 30.757 32.500 -0.009 0.000 0.713 196 K HN 0.891 nan 8.250 nan 0.000 0.444 197 E N -0.183 120.016 120.200 -0.002 0.000 2.347 197 E HA 0.169 4.519 4.350 0.001 0.000 0.196 197 E C 1.845 178.444 176.600 -0.002 0.000 1.008 197 E CA 1.317 57.717 56.400 0.001 0.000 0.852 197 E CB -0.146 29.561 29.700 0.011 0.000 0.783 197 E HN 0.382 nan 8.360 nan 0.000 0.505 198 V N -0.229 119.688 119.914 0.005 0.000 3.502 198 V HA 0.169 4.289 4.120 0.001 0.000 0.288 198 V C 0.400 176.478 176.094 -0.026 0.000 1.461 198 V CA -0.011 62.299 62.300 0.017 0.000 1.029 198 V CB 1.522 33.405 31.823 0.099 0.000 0.843 198 V HN 0.349 nan 8.190 nan 0.000 0.438 199 V N 1.816 121.713 119.914 -0.028 0.000 2.455 199 V HA 0.622 4.742 4.120 0.001 0.000 0.273 199 V C 0.907 176.948 176.094 -0.089 0.000 1.045 199 V CA 0.476 62.753 62.300 -0.039 0.000 0.976 199 V CB 0.732 32.544 31.823 -0.018 0.000 0.993 199 V HN 0.384 nan 8.190 nan 0.000 0.475 200 G N 2.795 111.518 108.800 -0.129 0.000 2.705 200 G HA2 0.576 4.537 3.960 0.001 0.000 0.299 200 G HA3 0.576 4.537 3.960 0.001 0.000 0.299 200 G C 0.763 175.613 174.900 -0.082 0.000 1.315 200 G CA 0.032 45.047 45.100 -0.142 0.000 1.045 200 G HN 0.772 nan 8.290 nan 0.000 0.517 201 I N -0.740 119.788 120.570 -0.071 0.000 3.251 201 I HA 0.440 4.610 4.170 0.001 0.000 0.277 201 I C 2.060 178.160 176.117 -0.029 0.000 1.268 201 I CA 1.294 62.568 61.300 -0.043 0.000 1.449 201 I CB -1.552 36.428 38.000 -0.033 0.000 1.083 201 I HN 1.812 nan 8.210 nan 0.000 0.464 202 G N 0.403 109.185 108.800 -0.030 0.000 2.594 202 G HA2 0.040 4.000 3.960 0.001 0.000 0.297 202 G HA3 0.040 4.000 3.960 0.001 0.000 0.297 202 G C 0.903 175.810 174.900 0.011 0.000 1.273 202 G CA 0.678 45.778 45.100 -0.000 0.000 0.974 202 G HN 2.244 nan 8.290 nan 0.000 0.552 203 A N 0.509 123.344 122.820 0.025 0.000 3.048 203 A HA 0.496 4.817 4.320 0.001 0.000 0.264 203 A C 1.094 178.692 177.584 0.023 0.000 1.796 203 A CA 1.026 53.082 52.037 0.031 0.000 1.445 203 A CB -1.105 17.924 19.000 0.048 0.000 1.074 203 A HN 1.622 nan 8.150 nan 0.000 0.621 204 N N -0.935 117.772 118.700 0.011 0.000 2.758 204 N HA -0.151 4.589 4.740 0.001 0.000 0.248 204 N C -0.411 175.098 175.510 -0.002 0.000 1.076 204 N CA 0.833 53.886 53.050 0.006 0.000 0.696 204 N CB -1.460 37.035 38.487 0.013 0.000 0.979 204 N HN 0.666 nan 8.380 nan 0.000 0.550 205 L N 1.220 122.437 121.223 -0.011 0.000 2.410 205 L HA 0.364 4.705 4.340 0.001 0.000 0.273 205 L C -1.611 175.245 176.870 -0.023 0.000 1.152 205 L CA -0.816 54.010 54.840 -0.023 0.000 0.855 205 L CB 0.379 42.417 42.059 -0.034 0.000 1.129 205 L HN -0.034 nan 8.230 nan 0.000 0.463 206 P HA 0.129 nan 4.420 nan 0.000 0.266 206 P C -2.194 175.090 177.300 -0.026 0.000 1.195 206 P CA -0.750 62.337 63.100 -0.022 0.000 0.768 206 P CB -0.146 31.541 31.700 -0.021 0.000 0.838 207 P HA -0.235 nan 4.420 nan 0.000 0.217 207 P C 1.749 179.034 177.300 -0.025 0.000 1.148 207 P CA 2.113 65.199 63.100 -0.023 0.000 0.828 207 P CB -0.297 31.392 31.700 -0.019 0.000 0.783 208 S N -1.214 114.472 115.700 -0.024 0.000 2.423 208 S HA -0.022 4.448 4.470 0.001 0.000 0.231 208 S C 2.175 176.756 174.600 -0.031 0.000 1.014 208 S CA 1.654 59.839 58.200 -0.025 0.000 0.965 208 S CB -0.867 62.320 63.200 -0.022 0.000 0.785 208 S HN 0.455 nan 8.310 nan 0.000 0.495 209 R N 0.916 121.394 120.500 -0.037 0.000 2.317 209 R HA 0.461 4.802 4.340 0.001 0.000 0.208 209 R C 1.870 178.142 176.300 -0.047 0.000 0.914 209 R CA 0.635 56.707 56.100 -0.047 0.000 1.060 209 R CB -1.174 29.091 30.300 -0.057 0.000 1.015 209 R HN 0.514 nan 8.270 nan 0.000 0.498 210 I N 2.007 122.554 120.570 -0.039 0.000 2.091 210 I HA -0.281 3.889 4.170 0.001 0.000 0.239 210 I C 1.444 177.539 176.117 -0.036 0.000 1.061 210 I CA 1.936 63.213 61.300 -0.038 0.000 1.317 210 I CB -0.943 37.038 38.000 -0.033 0.000 1.031 210 I HN 0.283 nan 8.210 nan 0.000 0.401 211 D N 0.584 120.964 120.400 -0.032 0.000 2.170 211 D HA -0.255 4.385 4.640 0.001 0.000 0.193 211 D C 1.921 178.201 176.300 -0.033 0.000 1.004 211 D CA 1.690 55.673 54.000 -0.029 0.000 0.860 211 D CB -0.549 40.236 40.800 -0.026 0.000 0.931 211 D HN 0.377 nan 8.370 nan 0.000 0.448 212 N N 0.536 119.212 118.700 -0.040 0.000 2.166 212 N HA -0.154 4.586 4.740 0.001 0.000 0.186 212 N C 1.518 176.999 175.510 -0.048 0.000 1.019 212 N CA 1.195 54.218 53.050 -0.046 0.000 0.856 212 N CB 0.031 38.484 38.487 -0.056 0.000 0.993 212 N HN 0.056 nan 8.380 nan 0.000 0.426 213 K N -0.319 120.051 120.400 -0.050 0.000 2.097 213 K HA -0.062 4.259 4.320 0.001 0.000 0.206 213 K C 1.634 178.214 176.600 -0.034 0.000 1.049 213 K CA 1.070 57.329 56.287 -0.047 0.000 0.933 213 K CB -0.024 32.448 32.500 -0.046 0.000 0.717 213 K HN 0.036 nan 8.250 nan 0.000 0.442 214 V N 1.473 121.369 119.914 -0.030 0.000 2.307 214 V HA -0.250 3.870 4.120 0.001 0.000 0.245 214 V C 2.452 178.532 176.094 -0.023 0.000 1.045 214 V CA 2.500 64.786 62.300 -0.023 0.000 1.024 214 V CB -1.026 30.785 31.823 -0.021 0.000 0.651 214 V HN 0.642 nan 8.190 nan 0.000 0.449 215 D N -0.381 120.003 120.400 -0.026 0.000 2.123 215 D HA -0.193 4.448 4.640 0.001 0.000 0.196 215 D C 2.113 178.397 176.300 -0.026 0.000 0.992 215 D CA 1.869 55.855 54.000 -0.025 0.000 0.833 215 D CB -0.548 40.236 40.800 -0.026 0.000 0.954 215 D HN 0.281 nan 8.370 nan 0.000 0.455 216 V N 0.405 120.301 119.914 -0.031 0.000 2.407 216 V HA -0.191 3.929 4.120 0.001 0.000 0.248 216 V C 2.909 178.987 176.094 -0.027 0.000 1.055 216 V CA 1.512 63.793 62.300 -0.032 0.000 1.049 216 V CB -0.131 31.668 31.823 -0.040 0.000 0.662 216 V HN 0.529 nan 8.190 nan 0.000 0.455 217 V N -0.184 119.715 119.914 -0.024 0.000 2.307 217 V HA -0.226 3.895 4.120 0.001 0.000 0.245 217 V C 2.578 178.658 176.094 -0.025 0.000 1.045 217 V CA 1.992 64.279 62.300 -0.022 0.000 1.024 217 V CB -0.730 31.086 31.823 -0.013 0.000 0.651 217 V HN 0.457 nan 8.190 nan 0.000 0.449 218 R N -0.243 120.243 120.500 -0.023 0.000 2.105 218 R HA -0.144 4.196 4.340 0.001 0.000 0.239 218 R C 2.525 178.811 176.300 -0.024 0.000 1.135 218 R CA 1.536 57.623 56.100 -0.023 0.000 0.967 218 R CB -0.348 29.941 30.300 -0.019 0.000 0.861 218 R HN 0.469 nan 8.270 nan 0.000 0.442 219 R N 0.198 120.684 120.500 -0.023 0.000 2.081 219 R HA -0.072 4.269 4.340 0.001 0.000 0.235 219 R C 2.389 178.675 176.300 -0.024 0.000 1.131 219 R CA 1.359 57.445 56.100 -0.022 0.000 0.960 219 R CB -0.402 29.885 30.300 -0.021 0.000 0.856 219 R HN 0.215 nan 8.270 nan 0.000 0.436 220 A N 1.262 124.066 122.820 -0.027 0.000 1.883 220 A HA -0.187 4.133 4.320 0.001 0.000 0.217 220 A C 2.156 179.718 177.584 -0.037 0.000 1.186 220 A CA 1.471 53.489 52.037 -0.030 0.000 0.624 220 A CB -0.553 18.428 19.000 -0.032 0.000 0.822 220 A HN 0.203 nan 8.150 nan 0.000 0.444 221 I N -0.473 120.073 120.570 -0.041 0.000 2.202 221 I HA -0.230 3.940 4.170 0.001 0.000 0.242 221 I C 3.003 179.097 176.117 -0.038 0.000 1.091 221 I CA 0.955 62.227 61.300 -0.048 0.000 1.368 221 I CB -0.440 37.529 38.000 -0.051 0.000 1.058 221 I HN 0.350 nan 8.210 nan 0.000 0.410 222 A N 1.168 123.969 122.820 -0.030 0.000 1.883 222 A HA -0.213 4.108 4.320 0.001 0.000 0.217 222 A C 2.326 179.897 177.584 -0.023 0.000 1.186 222 A CA 1.782 53.805 52.037 -0.024 0.000 0.624 222 A CB -0.927 18.061 19.000 -0.020 0.000 0.822 222 A HN 0.386 nan 8.150 nan 0.000 0.444 223 I N -0.196 120.360 120.570 -0.022 0.000 2.252 223 I HA -0.216 3.954 4.170 0.001 0.000 0.245 223 I C 2.031 178.135 176.117 -0.021 0.000 1.102 223 I CA 1.172 62.460 61.300 -0.019 0.000 1.385 223 I CB -0.299 37.691 38.000 -0.017 0.000 1.064 223 I HN 0.377 nan 8.210 nan 0.000 0.414 224 N N 0.078 118.762 118.700 -0.027 0.000 2.376 224 N HA -0.085 4.655 4.740 0.001 0.000 0.177 224 N C 0.090 175.581 175.510 -0.032 0.000 1.024 224 N CA 0.391 53.423 53.050 -0.029 0.000 0.893 224 N CB 0.115 38.581 38.487 -0.036 0.000 0.980 224 N HN 0.193 nan 8.380 nan 0.000 0.439 225 Q N 0.073 119.852 119.800 -0.035 0.000 2.452 225 Q HA -0.114 4.227 4.340 0.001 0.000 0.318 225 Q C -2.409 173.566 176.000 -0.043 0.000 1.386 225 Q CA 0.420 56.202 55.803 -0.035 0.000 0.872 225 Q CB -1.733 26.990 28.738 -0.024 0.000 1.151 225 Q HN 0.419 nan 8.270 nan 0.000 0.417 226 P HA 0.050 nan 4.420 nan 0.000 0.271 226 P C 0.072 177.327 177.300 -0.075 0.000 1.216 226 P CA -0.079 62.975 63.100 -0.077 0.000 0.776 226 P CB 0.566 32.193 31.700 -0.123 0.000 0.881 227 N N 3.969 122.638 118.700 -0.052 0.000 2.437 227 N HA 0.147 4.887 4.740 0.001 0.000 0.243 227 N C -1.615 173.879 175.510 -0.027 0.000 1.041 227 N CA -2.474 50.559 53.050 -0.028 0.000 0.940 227 N CB 0.284 38.770 38.487 -0.002 0.000 1.133 227 N HN 0.145 nan 8.380 nan 0.000 0.506 228 P HA -0.146 nan 4.420 nan 0.000 0.221 228 P C 0.859 178.251 177.300 0.154 0.000 1.145 228 P CA 1.296 64.395 63.100 -0.001 0.000 0.795 228 P CB 0.123 31.833 31.700 0.017 0.000 0.775 229 R N -0.211 120.348 120.500 0.099 0.000 2.310 229 R HA 0.055 4.396 4.340 0.001 0.000 0.202 229 R C 0.601 176.965 176.300 0.107 0.000 0.933 229 R CA 0.750 56.913 56.100 0.106 0.000 1.054 229 R CB -1.077 29.261 30.300 0.065 0.000 0.985 229 R HN 0.141 nan 8.270 nan 0.000 0.489 230 D N -1.160 119.310 120.400 0.116 0.000 2.420 230 D HA 0.297 4.937 4.640 0.001 0.000 0.255 230 D C 1.224 177.617 176.300 0.156 0.000 1.185 230 D CA -0.064 53.997 54.000 0.103 0.000 0.904 230 D CB 1.031 41.866 40.800 0.057 0.000 1.102 230 D HN 0.034 nan 8.370 nan 0.000 0.534 231 G N 3.060 111.983 108.800 0.205 0.000 2.442 231 G HA2 -0.212 3.748 3.960 0.001 0.000 0.219 231 G HA3 -0.212 3.748 3.960 0.001 0.000 0.219 231 G C 1.561 176.574 174.900 0.189 0.000 1.141 231 G CA 0.513 45.788 45.100 0.291 0.000 0.763 231 G HN 0.614 nan 8.290 nan 0.000 0.554 232 I N 0.572 121.206 120.570 0.106 0.000 2.439 232 I HA -0.091 4.079 4.170 0.001 0.000 0.251 232 I C 2.346 178.497 176.117 0.057 0.000 1.139 232 I CA 1.333 62.677 61.300 0.073 0.000 1.438 232 I CB -0.199 37.831 38.000 0.050 0.000 1.085 232 I HN 0.138 nan 8.210 nan 0.000 0.427 233 D N 0.854 121.283 120.400 0.049 0.000 2.117 233 D HA -0.142 4.499 4.640 0.001 0.000 0.198 233 D C 2.171 178.467 176.300 -0.006 0.000 0.982 233 D CA 1.152 55.164 54.000 0.019 0.000 0.828 233 D CB 0.192 41.000 40.800 0.012 0.000 0.967 233 D HN 0.038 nan 8.370 nan 0.000 0.464 234 V N 0.424 120.329 119.914 -0.016 0.000 2.307 234 V HA -0.192 3.929 4.120 0.001 0.000 0.245 234 V C 2.668 178.731 176.094 -0.052 0.000 1.045 234 V CA 1.212 63.446 62.300 -0.109 0.000 1.024 234 V CB -0.546 31.086 31.823 -0.319 0.000 0.651 234 V HN 0.303 nan 8.190 nan 0.000 0.449 235 L N 0.817 122.060 121.223 0.035 0.000 2.012 235 L HA -0.203 4.138 4.340 0.001 0.000 0.210 235 L C 2.770 179.652 176.870 0.020 0.000 1.073 235 L CA 2.125 56.994 54.840 0.048 0.000 0.748 235 L CB -0.587 41.522 42.059 0.083 0.000 0.891 235 L HN 0.586 nan 8.230 nan 0.000 0.431 236 S N -1.024 114.689 115.700 0.022 0.000 2.402 236 S HA -0.143 4.327 4.470 0.001 0.000 0.229 236 S C 1.888 176.483 174.600 -0.009 0.000 1.021 236 S CA 0.656 58.867 58.200 0.018 0.000 0.974 236 S CB -0.118 63.100 63.200 0.030 0.000 0.800 236 S HN 0.359 nan 8.310 nan 0.000 0.484 237 K N 0.458 120.846 120.400 -0.021 0.000 2.020 237 K HA 0.174 4.494 4.320 0.001 0.000 0.206 237 K C 1.412 177.986 176.600 -0.044 0.000 1.038 237 K CA 1.341 57.608 56.287 -0.034 0.000 0.947 237 K CB -0.188 32.287 32.500 -0.042 0.000 0.744 237 K HN 0.268 nan 8.250 nan 0.000 0.442 238 V N 0.785 120.665 119.914 -0.056 0.000 3.376 238 V HA 0.129 4.249 4.120 0.001 0.000 0.313 238 V C 0.911 176.980 176.094 -0.042 0.000 1.393 238 V CA 0.024 62.291 62.300 -0.055 0.000 1.125 238 V CB 0.406 32.184 31.823 -0.075 0.000 1.037 238 V HN 0.344 nan 8.190 nan 0.000 0.440 239 G N 0.193 108.974 108.800 -0.031 0.000 2.829 239 G HA2 0.684 4.644 3.960 0.001 0.000 0.173 239 G HA3 0.684 4.644 3.960 0.001 0.000 0.173 239 G C 0.072 174.971 174.900 -0.002 0.000 1.476 239 G CA 0.108 45.205 45.100 -0.005 0.000 1.072 239 G HN 0.652 nan 8.290 nan 0.000 0.577 240 G N -2.773 106.022 108.800 -0.008 0.000 2.559 240 G HA2 0.428 4.388 3.960 0.001 0.000 0.291 240 G HA3 0.428 4.388 3.960 0.001 0.000 0.291 240 G C 0.045 174.893 174.900 -0.086 0.000 1.424 240 G CA -0.622 44.403 45.100 -0.124 0.000 0.786 240 G HN 0.296 nan 8.290 nan 0.000 0.485 241 F N 0.277 120.181 119.950 -0.078 0.000 2.186 241 F HA -0.042 4.485 4.527 0.001 0.000 0.299 241 F C 2.676 178.454 175.800 -0.036 0.000 1.090 241 F CA 1.246 59.207 58.000 -0.065 0.000 1.307 241 F CB 0.191 39.130 39.000 -0.101 0.000 1.019 241 F HN 0.515 nan 8.300 nan 0.000 0.489 242 D N 0.467 120.956 120.400 0.149 0.000 2.117 242 D HA -0.150 4.490 4.640 0.001 0.000 0.198 242 D C 2.046 178.406 176.300 0.099 0.000 0.982 242 D CA 0.911 54.983 54.000 0.121 0.000 0.828 242 D CB -0.826 40.058 40.800 0.139 0.000 0.967 242 D HN 0.101 nan 8.370 nan 0.000 0.464 243 L N 0.760 122.045 121.223 0.104 0.000 2.017 243 L HA -0.093 4.247 4.340 0.001 0.000 0.208 243 L C 2.707 179.614 176.870 0.062 0.000 1.073 243 L CA 0.817 55.698 54.840 0.068 0.000 0.745 243 L CB -1.032 41.064 42.059 0.062 0.000 0.894 243 L HN 0.038 nan 8.230 nan 0.000 0.432 244 V N 0.002 119.965 119.914 0.082 0.000 2.287 244 V HA -0.231 3.889 4.120 0.001 0.000 0.248 244 V C 2.662 178.786 176.094 0.051 0.000 1.053 244 V CA 1.836 64.181 62.300 0.076 0.000 1.027 244 V CB -1.332 30.557 31.823 0.110 0.000 0.646 244 V HN 0.557 nan 8.190 nan 0.000 0.447 245 G N -0.646 108.186 108.800 0.053 0.000 2.476 245 G HA2 -0.309 3.651 3.960 0.001 0.000 0.218 245 G HA3 -0.309 3.651 3.960 0.001 0.000 0.218 245 G C 1.615 176.522 174.900 0.012 0.000 1.164 245 G CA 1.356 46.470 45.100 0.023 0.000 0.768 245 G HN 0.434 nan 8.290 nan 0.000 0.560 246 M N 0.280 119.894 119.600 0.023 0.000 2.080 246 M HA -0.087 4.394 4.480 0.001 0.000 0.260 246 M C 2.811 179.112 176.300 0.002 0.000 1.068 246 M CA 1.863 57.172 55.300 0.015 0.000 1.109 246 M CB -0.782 31.830 32.600 0.020 0.000 1.342 246 M HN 0.157 nan 8.290 nan 0.000 0.405 247 T N 0.316 114.874 114.554 0.006 0.000 2.720 247 T HA -0.118 4.233 4.350 0.001 0.000 0.268 247 T C 1.798 176.487 174.700 -0.019 0.000 1.037 247 T CA 1.648 63.747 62.100 -0.003 0.000 1.144 247 T CB -0.788 68.087 68.868 0.012 0.000 0.864 247 T HN 0.658 nan 8.240 nan 0.000 0.444 248 G N 0.680 109.470 108.800 -0.017 0.000 2.443 248 G HA2 -0.124 3.836 3.960 0.001 0.000 0.219 248 G HA3 -0.124 3.836 3.960 0.001 0.000 0.219 248 G C 1.664 176.523 174.900 -0.069 0.000 1.131 248 G CA 0.589 45.668 45.100 -0.035 0.000 0.775 248 G HN 0.437 nan 8.290 nan 0.000 0.547 249 V N 0.933 120.804 119.914 -0.071 0.000 2.358 249 V HA -0.169 3.952 4.120 0.001 0.000 0.246 249 V C 2.870 178.865 176.094 -0.166 0.000 1.047 249 V CA 1.945 64.165 62.300 -0.134 0.000 1.035 249 V CB -0.362 31.407 31.823 -0.090 0.000 0.658 249 V HN 0.376 nan 8.190 nan 0.000 0.452 250 M N -0.675 118.872 119.600 -0.089 0.000 2.080 250 M HA -0.183 4.297 4.480 0.001 0.000 0.260 250 M C 2.149 178.396 176.300 -0.089 0.000 1.068 250 M CA 1.989 57.250 55.300 -0.065 0.000 1.109 250 M CB -0.490 32.097 32.600 -0.022 0.000 1.342 250 M HN 0.255 nan 8.290 nan 0.000 0.405 251 L N -0.794 120.378 121.223 -0.085 0.000 2.093 251 L HA -0.094 4.247 4.340 0.001 0.000 0.208 251 L C 2.689 179.479 176.870 -0.133 0.000 1.085 251 L CA 1.247 56.034 54.840 -0.089 0.000 0.755 251 L CB -1.275 40.748 42.059 -0.060 0.000 0.904 251 L HN 0.417 nan 8.230 nan 0.000 0.435 252 G N -0.360 108.344 108.800 -0.159 0.000 2.402 252 G HA2 -0.192 3.769 3.960 0.001 0.000 0.216 252 G HA3 -0.192 3.769 3.960 0.001 0.000 0.216 252 G C 1.776 176.517 174.900 -0.264 0.000 1.162 252 G CA 0.751 45.732 45.100 -0.199 0.000 0.777 252 G HN 0.445 nan 8.290 nan 0.000 0.539 253 A N 1.075 123.700 122.820 -0.324 0.000 1.930 253 A HA 0.359 4.680 4.320 0.001 0.000 0.217 253 A C 2.781 180.183 177.584 -0.304 0.000 1.175 253 A CA 2.012 53.874 52.037 -0.293 0.000 0.627 253 A CB -0.665 18.202 19.000 -0.222 0.000 0.815 253 A HN 0.689 nan 8.150 nan 0.000 0.443 254 A N 0.082 122.694 122.820 -0.346 0.000 1.877 254 A HA -0.152 4.169 4.320 0.001 0.000 0.216 254 A C 2.173 179.411 177.584 -0.576 0.000 1.186 254 A CA 2.097 53.743 52.037 -0.652 0.000 0.620 254 A CB -0.460 18.351 19.000 -0.316 0.000 0.822 254 A HN 0.462 nan 8.150 nan 0.000 0.443 255 R N -0.290 120.030 120.500 -0.300 0.000 2.105 255 R HA -0.116 4.224 4.340 0.001 0.000 0.239 255 R C 1.673 177.863 176.300 -0.185 0.000 1.135 255 R CA 2.158 58.140 56.100 -0.197 0.000 0.967 255 R CB -1.427 28.794 30.300 -0.131 0.000 0.861 255 R HN 0.460 nan 8.270 nan 0.000 0.442 256 c N 0.157 118.643 118.600 -0.191 0.000 2.576 256 c HA 0.337 4.907 4.570 0.001 0.000 0.267 256 c C 1.160 175.174 174.090 -0.126 0.000 1.364 256 c CA 0.533 56.793 56.329 -0.115 0.000 1.723 256 c CB -1.345 41.133 42.510 -0.052 0.000 1.778 256 c HN 0.786 nan 8.230 nan 0.000 0.572 257 G N 1.119 109.736 108.800 -0.304 0.000 2.273 257 G HA2 -0.243 3.718 3.960 0.001 0.000 0.280 257 G HA3 -0.243 3.718 3.960 0.001 0.000 0.280 257 G C -0.230 174.664 174.900 -0.009 0.000 1.047 257 G CA 0.224 45.169 45.100 -0.259 0.000 0.869 257 G HN 0.546 nan 8.290 nan 0.000 0.502 258 L N 0.056 121.241 121.223 -0.064 0.000 2.323 258 L HA 0.631 4.972 4.340 0.001 0.000 0.265 258 L C -2.001 175.029 176.870 0.266 0.000 1.012 258 L CA -2.710 52.227 54.840 0.163 0.000 0.820 258 L CB 2.549 44.752 42.059 0.240 0.000 1.334 258 L HN -0.081 nan 8.230 nan 0.000 0.427 259 P HA 0.230 nan 4.420 nan 0.000 0.282 259 P C -1.225 176.242 177.300 0.278 0.000 1.249 259 P CA -0.319 62.938 63.100 0.263 0.000 0.806 259 P CB 1.580 33.382 31.700 0.169 0.000 0.984 260 V N 3.783 123.841 119.914 0.240 0.000 2.531 260 V HA 0.321 4.441 4.120 0.001 0.000 0.301 260 V C 0.296 176.497 176.094 0.178 0.000 1.034 260 V CA -0.729 61.707 62.300 0.226 0.000 0.865 260 V CB 1.714 33.636 31.823 0.164 0.000 0.995 260 V HN 0.403 nan 8.190 nan 0.000 0.424 261 L N 4.953 126.283 121.223 0.178 0.000 2.276 261 L HA 0.404 4.744 4.340 0.001 0.000 0.286 261 L C -0.215 176.748 176.870 0.156 0.000 1.061 261 L CA -0.464 54.475 54.840 0.165 0.000 0.807 261 L CB 1.295 43.451 42.059 0.162 0.000 1.177 261 L HN 0.434 nan 8.230 nan 0.000 0.429 262 L N 2.906 124.220 121.223 0.152 0.000 2.479 262 L HA 0.171 4.511 4.340 0.001 0.000 0.248 262 L C 0.533 177.509 176.870 0.177 0.000 1.205 262 L CA 0.714 55.644 54.840 0.151 0.000 0.817 262 L CB 0.443 42.606 42.059 0.173 0.000 1.162 262 L HN 0.611 nan 8.230 nan 0.000 0.486 263 D N -1.274 119.213 120.400 0.146 0.000 3.305 263 D HA 0.365 5.006 4.640 0.001 0.000 0.221 263 D C 0.250 176.617 176.300 0.111 0.000 1.187 263 D CA 0.564 54.676 54.000 0.188 0.000 1.276 263 D CB 0.320 41.197 40.800 0.129 0.000 0.924 263 D HN 0.501 nan 8.370 nan 0.000 0.189 264 G N -1.085 107.654 108.800 -0.103 0.000 3.135 264 G HA2 0.219 4.179 3.960 0.001 0.000 0.159 264 G HA3 0.219 4.179 3.960 0.001 0.000 0.159 264 G C 0.540 174.716 174.900 -1.208 0.000 1.244 264 G CA -0.235 44.535 45.100 -0.551 0.000 0.965 264 G HN 0.354 nan 8.290 nan 0.000 0.599 265 F N -0.117 119.229 119.950 -1.007 0.000 2.063 265 F HA -0.183 4.344 4.527 0.001 0.000 0.298 265 F C 2.529 178.092 175.800 -0.395 0.000 1.105 265 F CA 1.479 59.059 58.000 -0.699 0.000 1.215 265 F CB 0.104 38.963 39.000 -0.236 0.000 0.972 265 F HN 0.041 nan 8.300 nan 0.000 0.483 266 L N 0.206 121.236 121.223 -0.322 0.000 2.042 266 L HA -0.253 4.088 4.340 0.001 0.000 0.210 266 L C 2.805 179.521 176.870 -0.256 0.000 1.076 266 L CA 2.312 56.985 54.840 -0.277 0.000 0.749 266 L CB -1.682 40.318 42.059 -0.099 0.000 0.893 266 L HN 0.422 nan 8.230 nan 0.000 0.432 267 S N -1.107 114.448 115.700 -0.240 0.000 2.383 267 S HA -0.216 4.255 4.470 0.001 0.000 0.227 267 S C 2.034 176.604 174.600 -0.051 0.000 1.026 267 S CA 0.828 58.956 58.200 -0.119 0.000 0.981 267 S CB -0.874 62.295 63.200 -0.051 0.000 0.818 267 S HN 0.505 nan 8.310 nan 0.000 0.472 268 Y N 2.407 122.623 120.300 -0.140 0.000 2.165 268 Y HA -0.130 4.421 4.550 0.001 0.000 0.286 268 Y C 3.161 178.950 175.900 -0.186 0.000 1.155 268 Y CA 0.717 58.722 58.100 -0.159 0.000 1.164 268 Y CB -0.751 37.620 38.460 -0.149 0.000 0.978 268 Y HN 0.290 nan 8.280 nan 0.000 0.513 269 S N 0.566 116.171 115.700 -0.159 0.000 2.359 269 S HA -0.269 4.202 4.470 0.001 0.000 0.224 269 S C 2.335 176.923 174.600 -0.020 0.000 1.035 269 S CA 1.093 59.218 58.200 -0.125 0.000 1.018 269 S CB -0.670 62.385 63.200 -0.242 0.000 0.876 269 S HN 0.548 nan 8.310 nan 0.000 0.448 270 A N 1.620 124.416 122.820 -0.039 0.000 1.902 270 A HA 0.123 4.443 4.320 0.001 0.000 0.217 270 A C 2.371 179.935 177.584 -0.033 0.000 1.181 270 A CA 1.710 53.740 52.037 -0.011 0.000 0.623 270 A CB -1.075 17.918 19.000 -0.010 0.000 0.818 270 A HN 0.535 nan 8.150 nan 0.000 0.443 271 A N -0.465 122.337 122.820 -0.030 0.000 1.930 271 A HA 0.037 4.357 4.320 0.001 0.000 0.217 271 A C 2.148 179.657 177.584 -0.126 0.000 1.175 271 A CA 1.330 53.340 52.037 -0.044 0.000 0.627 271 A CB -0.535 18.467 19.000 0.004 0.000 0.815 271 A HN 0.458 nan 8.150 nan 0.000 0.443 272 L N -0.698 120.422 121.223 -0.173 0.000 2.046 272 L HA -0.221 4.120 4.340 0.001 0.000 0.208 272 L C 3.118 179.573 176.870 -0.692 0.000 1.077 272 L CA 1.179 55.785 54.840 -0.390 0.000 0.747 272 L CB -0.495 41.351 42.059 -0.354 0.000 0.896 272 L HN 0.438 nan 8.230 nan 0.000 0.432 273 A N -0.152 122.364 122.820 -0.507 0.000 1.877 273 A HA -0.205 4.116 4.320 0.001 0.000 0.216 273 A C 2.528 179.992 177.584 -0.200 0.000 1.186 273 A CA 1.822 53.654 52.037 -0.342 0.000 0.620 273 A CB -0.858 18.187 19.000 0.074 0.000 0.822 273 A HN 0.412 nan 8.150 nan 0.000 0.443 274 A N -0.914 121.829 122.820 -0.129 0.000 1.883 274 A HA -0.234 4.086 4.320 0.001 0.000 0.217 274 A C 2.300 179.831 177.584 -0.088 0.000 1.186 274 A CA 1.847 53.837 52.037 -0.077 0.000 0.624 274 A CB -1.400 17.570 19.000 -0.050 0.000 0.822 274 A HN 0.627 nan 8.150 nan 0.000 0.444 275 C N -1.337 117.889 119.300 -0.124 0.000 2.432 275 C HA -0.035 4.426 4.460 0.001 0.000 0.280 275 C C 2.799 177.720 174.990 -0.116 0.000 1.353 275 C CA 1.351 60.306 59.018 -0.105 0.000 1.766 275 C CB -1.049 26.622 27.740 -0.115 0.000 1.924 275 C HN 0.775 nan 8.230 nan 0.000 0.509 276 Q N 0.791 120.479 119.800 -0.186 0.000 2.137 276 Q HA 0.062 4.402 4.340 0.001 0.000 0.198 276 Q C 1.833 177.803 176.000 -0.051 0.000 0.960 276 Q CA 1.554 57.270 55.803 -0.145 0.000 0.847 276 Q CB -0.248 28.339 28.738 -0.251 0.000 0.915 276 Q HN 0.659 nan 8.270 nan 0.000 0.448 277 I N -0.316 120.226 120.570 -0.047 0.000 2.406 277 I HA 0.035 4.205 4.170 0.001 0.000 0.249 277 I C 0.330 176.441 176.117 -0.010 0.000 1.122 277 I CA 0.693 61.988 61.300 -0.010 0.000 1.431 277 I CB 0.148 38.146 38.000 -0.003 0.000 1.087 277 I HN 0.139 nan 8.210 nan 0.000 0.424 278 A N 0.172 122.981 122.820 -0.020 0.000 2.611 278 A HA 0.474 4.795 4.320 0.001 0.000 0.282 278 A C -2.209 175.371 177.584 -0.006 0.000 1.114 278 A CA -0.879 51.154 52.037 -0.007 0.000 0.800 278 A CB 0.412 19.410 19.000 -0.003 0.000 1.325 278 A HN -0.132 nan 8.150 nan 0.000 0.411 279 P HA -0.113 nan 4.420 nan 0.000 0.220 279 P C 1.599 178.908 177.300 0.016 0.000 1.148 279 P CA 1.737 64.833 63.100 -0.006 0.000 0.803 279 P CB 0.263 31.956 31.700 -0.010 0.000 0.782 280 A N -0.664 122.177 122.820 0.035 0.000 2.225 280 A HA -0.107 4.213 4.320 0.001 0.000 0.215 280 A C 2.153 179.824 177.584 0.145 0.000 1.164 280 A CA 1.164 53.246 52.037 0.076 0.000 0.710 280 A CB -1.485 17.561 19.000 0.078 0.000 0.780 280 A HN 0.086 nan 8.150 nan 0.000 0.473 281 V N -0.503 119.474 119.914 0.105 0.000 2.719 281 V HA -0.148 3.973 4.120 0.001 0.000 0.252 281 V C 2.538 178.732 176.094 0.166 0.000 1.065 281 V CA 1.820 64.212 62.300 0.154 0.000 1.086 281 V CB -0.607 31.250 31.823 0.057 0.000 0.700 281 V HN 0.649 nan 8.190 nan 0.000 0.467 282 R N 1.793 122.331 120.500 0.064 0.000 2.113 282 R HA -0.161 4.179 4.340 0.001 0.000 0.244 282 R C -0.398 175.890 176.300 -0.021 0.000 1.142 282 R CA 2.402 58.509 56.100 0.011 0.000 0.953 282 R CB -1.888 28.398 30.300 -0.022 0.000 0.860 282 R HN 0.401 nan 8.270 nan 0.000 0.438 283 P HA -0.072 nan 4.420 nan 0.000 0.228 283 P C 0.274 177.372 177.300 -0.337 0.000 1.151 283 P CA 1.147 64.099 63.100 -0.246 0.000 0.770 283 P CB -0.099 31.371 31.700 -0.384 0.000 0.786 284 Y N -1.771 118.536 120.300 0.011 0.000 2.500 284 Y HA 0.127 4.678 4.550 0.001 0.000 0.270 284 Y C 0.995 176.919 175.900 0.040 0.000 1.134 284 Y CA -0.387 57.730 58.100 0.027 0.000 1.293 284 Y CB -0.261 38.215 38.460 0.027 0.000 1.063 284 Y HN -0.151 nan 8.280 nan 0.000 0.534 285 L N 1.093 122.392 121.223 0.127 0.000 2.349 285 L HA 0.281 4.622 4.340 0.001 0.000 0.275 285 L C -0.311 176.603 176.870 0.073 0.000 1.115 285 L CA -0.492 54.405 54.840 0.096 0.000 0.820 285 L CB 0.580 42.670 42.059 0.052 0.000 1.135 285 L HN 0.009 nan 8.230 nan 0.000 0.445 286 I N 5.030 125.659 120.570 0.098 0.000 2.478 286 I HA 0.358 4.529 4.170 0.001 0.000 0.287 286 I C -2.276 173.904 176.117 0.105 0.000 1.042 286 I CA -1.846 59.524 61.300 0.116 0.000 1.067 286 I CB 2.273 40.378 38.000 0.176 0.000 1.233 286 I HN 0.430 nan 8.210 nan 0.000 0.431 287 P HA 0.198 nan 4.420 nan 0.000 0.274 287 P C -0.061 177.302 177.300 0.105 0.000 1.246 287 P CA -0.193 62.899 63.100 -0.013 0.000 0.795 287 P CB 1.459 33.034 31.700 -0.208 0.000 1.006 288 S N -0.178 115.626 115.700 0.174 0.000 3.226 288 S HA 0.154 4.624 4.470 0.001 0.000 0.195 288 S C 0.733 175.533 174.600 0.333 0.000 0.793 288 S CA -0.063 58.321 58.200 0.306 0.000 0.816 288 S CB -0.649 62.751 63.200 0.333 0.000 0.847 288 S HN 0.758 nan 8.310 nan 0.000 0.630 289 H N -0.175 119.001 119.070 0.177 0.000 2.812 289 H HA 0.627 5.183 4.556 0.001 0.000 0.355 289 H C -1.888 173.554 175.328 0.191 0.000 1.207 289 H CA -1.335 54.825 56.048 0.186 0.000 1.217 289 H CB 0.850 30.718 29.762 0.176 0.000 1.874 289 H HN 0.348 nan 8.280 nan 0.000 0.581 290 F N 2.173 122.034 119.950 -0.149 0.000 2.335 290 F HA 0.244 4.772 4.527 0.001 0.000 0.365 290 F C 0.662 176.374 175.800 -0.146 0.000 1.122 290 F CA -0.535 57.319 58.000 -0.244 0.000 1.151 290 F CB 0.481 39.172 39.000 -0.515 0.000 1.282 290 F HN 0.607 nan 8.300 nan 0.000 0.513 291 S N 4.061 119.830 115.700 0.115 0.000 2.558 291 S HA 0.275 4.746 4.470 0.001 0.000 0.288 291 S C 1.255 176.015 174.600 0.266 0.000 1.318 291 S CA 0.077 58.374 58.200 0.162 0.000 1.056 291 S CB 0.735 63.961 63.200 0.042 0.000 0.853 291 S HN 0.832 nan 8.310 nan 0.000 0.505 292 A N 3.256 126.180 122.820 0.172 0.000 2.235 292 A HA 0.184 4.504 4.320 0.001 0.000 0.208 292 A C 0.708 178.307 177.584 0.025 0.000 1.172 292 A CA 0.216 52.308 52.037 0.092 0.000 0.786 292 A CB -0.452 18.589 19.000 0.068 0.000 0.804 292 A HN 0.882 nan 8.150 nan 0.000 0.479 293 E N 0.425 120.617 120.200 -0.013 0.000 2.360 293 E HA 0.186 4.536 4.350 0.001 0.000 0.269 293 E C 1.202 177.668 176.600 -0.223 0.000 1.022 293 E CA -0.048 56.237 56.400 -0.192 0.000 0.887 293 E CB 0.760 30.231 29.700 -0.382 0.000 0.990 293 E HN 0.316 nan 8.360 nan 0.000 0.426 294 K N 3.059 123.318 120.400 -0.234 0.000 2.077 294 K HA -0.200 4.121 4.320 0.001 0.000 0.213 294 K C 1.416 177.917 176.600 -0.165 0.000 1.051 294 K CA 1.922 58.112 56.287 -0.162 0.000 0.929 294 K CB -0.458 31.960 32.500 -0.137 0.000 0.715 294 K HN 0.646 nan 8.250 nan 0.000 0.451 295 G N -0.565 108.013 108.800 -0.371 0.000 2.848 295 G HA2 0.014 3.975 3.960 0.001 0.000 0.208 295 G HA3 0.014 3.975 3.960 0.001 0.000 0.208 295 G C 1.304 176.250 174.900 0.076 0.000 1.152 295 G CA 0.516 45.514 45.100 -0.170 0.000 0.789 295 G HN 0.451 nan 8.290 nan 0.000 0.531 296 A N 1.164 124.011 122.820 0.045 0.000 1.873 296 A HA -0.026 4.294 4.320 0.001 0.000 0.218 296 A C 2.731 180.367 177.584 0.087 0.000 1.193 296 A CA 2.749 54.959 52.037 0.288 0.000 0.629 296 A CB -0.837 18.369 19.000 0.342 0.000 0.826 296 A HN 0.537 nan 8.150 nan 0.000 0.447 297 R N -0.285 120.321 120.500 0.176 0.000 2.091 297 R HA -0.055 4.286 4.340 0.001 0.000 0.238 297 R C 2.100 178.445 176.300 0.076 0.000 1.136 297 R CA 1.858 58.053 56.100 0.159 0.000 0.959 297 R CB -1.460 29.004 30.300 0.273 0.000 0.856 297 R HN 0.652 nan 8.270 nan 0.000 0.437 298 I N 0.552 121.185 120.570 0.105 0.000 2.179 298 I HA -0.207 3.964 4.170 0.001 0.000 0.242 298 I C 3.114 179.292 176.117 0.102 0.000 1.088 298 I CA 1.443 62.809 61.300 0.111 0.000 1.357 298 I CB -0.317 37.723 38.000 0.067 0.000 1.051 298 I HN 0.467 nan 8.210 nan 0.000 0.409 299 A N 0.523 123.401 122.820 0.098 0.000 1.940 299 A HA -0.168 4.152 4.320 0.001 0.000 0.219 299 A C 2.276 179.813 177.584 -0.079 0.000 1.176 299 A CA 1.514 53.589 52.037 0.063 0.000 0.631 299 A CB -0.865 18.273 19.000 0.229 0.000 0.814 299 A HN 0.407 nan 8.150 nan 0.000 0.446 300 L N -1.071 120.000 121.223 -0.253 0.000 2.217 300 L HA -0.103 4.238 4.340 0.001 0.000 0.211 300 L C 3.006 179.768 176.870 -0.180 0.000 1.107 300 L CA 0.753 55.355 54.840 -0.397 0.000 0.783 300 L CB -0.387 41.277 42.059 -0.659 0.000 0.919 300 L HN 0.435 nan 8.230 nan 0.000 0.442 301 A N -0.884 121.910 122.820 -0.044 0.000 1.898 301 A HA -0.203 4.117 4.320 0.001 0.000 0.216 301 A C 2.078 179.637 177.584 -0.041 0.000 1.181 301 A CA 1.196 53.227 52.037 -0.011 0.000 0.620 301 A CB -0.755 18.284 19.000 0.064 0.000 0.819 301 A HN 0.438 nan 8.150 nan 0.000 0.442 302 H N -1.449 117.581 119.070 -0.066 0.000 2.491 302 H HA -0.013 4.543 4.556 0.001 0.000 0.290 302 H C 0.983 176.262 175.328 -0.081 0.000 1.050 302 H CA 1.052 57.069 56.048 -0.052 0.000 1.309 302 H CB 0.176 29.926 29.762 -0.020 0.000 1.392 302 H HN 0.311 nan 8.280 nan 0.000 0.554 303 L N 0.100 121.310 121.223 -0.021 0.000 2.567 303 L HA 0.054 4.394 4.340 0.001 0.000 0.225 303 L C 0.894 177.704 176.870 -0.100 0.000 1.119 303 L CA 0.469 55.260 54.840 -0.080 0.000 0.871 303 L CB 0.005 41.987 42.059 -0.129 0.000 1.036 303 L HN -0.007 nan 8.230 nan 0.000 0.459 304 S N 0.031 115.668 115.700 -0.105 0.000 3.682 304 S HA -0.222 4.248 4.470 0.001 0.000 0.354 304 S C 0.339 174.870 174.600 -0.116 0.000 1.034 304 S CA 0.720 58.859 58.200 -0.102 0.000 1.084 304 S CB -1.503 61.646 63.200 -0.085 0.000 0.903 304 S HN 0.398 nan 8.310 nan 0.000 0.470 305 M N 0.703 120.206 119.600 -0.162 0.000 2.528 305 M HA 0.577 5.058 4.480 0.001 0.000 0.321 305 M C 0.038 176.204 176.300 -0.222 0.000 1.153 305 M CA -0.069 55.113 55.300 -0.196 0.000 0.951 305 M CB 2.090 34.541 32.600 -0.247 0.000 1.705 305 M HN 0.282 nan 8.290 nan 0.000 0.451 306 E N 2.915 122.993 120.200 -0.203 0.000 2.207 306 E HA 0.585 4.935 4.350 0.001 0.000 0.250 306 E C -2.977 173.479 176.600 -0.239 0.000 0.890 306 E CA -1.958 54.352 56.400 -0.150 0.000 0.749 306 E CB 0.544 30.210 29.700 -0.056 0.000 1.193 306 E HN 0.356 nan 8.360 nan 0.000 0.423 307 P HA 0.158 nan 4.420 nan 0.000 0.271 307 P C -0.028 177.210 177.300 -0.104 0.000 1.233 307 P CA -0.131 62.840 63.100 -0.216 0.000 0.789 307 P CB 0.528 32.176 31.700 -0.088 0.000 0.951 308 Y N -0.618 119.800 120.300 0.197 0.000 2.397 308 Y HA 0.126 4.677 4.550 0.001 0.000 0.292 308 Y C 0.841 176.903 175.900 0.269 0.000 1.115 308 Y CA 0.655 58.872 58.100 0.195 0.000 1.208 308 Y CB -0.315 38.228 38.460 0.138 0.000 1.046 308 Y HN 0.081 nan 8.280 nan 0.000 0.552 309 L N 0.277 121.783 121.223 0.471 0.000 2.307 309 L HA 0.308 4.648 4.340 0.001 0.000 0.284 309 L C -1.050 176.140 176.870 0.533 0.000 1.023 309 L CA -0.912 54.192 54.840 0.440 0.000 0.810 309 L CB 0.848 43.111 42.059 0.342 0.000 1.231 309 L HN 0.050 nan 8.230 nan 0.000 0.423 310 H N 4.836 124.022 119.070 0.193 0.000 2.643 310 H HA 0.405 4.962 4.556 0.001 0.000 0.259 310 H C 0.222 175.626 175.328 0.127 0.000 1.298 310 H CA -0.336 55.804 56.048 0.154 0.000 1.301 310 H CB 0.766 30.566 29.762 0.062 0.000 1.422 310 H HN 0.414 nan 8.280 nan 0.000 0.521 311 M N 0.588 120.326 119.600 0.231 0.000 2.306 311 M HA 0.310 4.790 4.480 0.001 0.000 0.292 311 M C 1.017 177.391 176.300 0.124 0.000 1.018 311 M CA 0.077 55.469 55.300 0.155 0.000 1.007 311 M CB -0.097 32.573 32.600 0.116 0.000 1.510 311 M HN 0.601 nan 8.290 nan 0.000 0.537 312 A N 1.484 124.388 122.820 0.140 0.000 2.822 312 A HA -0.213 4.107 4.320 0.001 0.000 0.287 312 A C 0.234 177.890 177.584 0.120 0.000 1.479 312 A CA 0.753 52.854 52.037 0.106 0.000 0.779 312 A CB -2.233 16.802 19.000 0.059 0.000 1.022 312 A HN 0.558 nan 8.150 nan 0.000 0.532 313 M N -0.799 118.911 119.600 0.183 0.000 2.274 313 M HA 0.526 5.006 4.480 0.001 0.000 0.344 313 M C 1.286 177.695 176.300 0.182 0.000 1.161 313 M CA 0.352 55.727 55.300 0.125 0.000 1.126 313 M CB 0.955 33.537 32.600 -0.029 0.000 1.522 313 M HN 0.516 nan 8.290 nan 0.000 0.461 314 R N 1.543 122.110 120.500 0.111 0.000 2.481 314 R HA 0.169 4.510 4.340 0.001 0.000 0.396 314 R C -0.179 176.165 176.300 0.073 0.000 0.950 314 R CA -0.251 55.914 56.100 0.107 0.000 1.095 314 R CB -0.385 29.959 30.300 0.073 0.000 1.472 314 R HN 0.623 nan 8.270 nan 0.000 0.628 315 L N 0.554 121.813 121.223 0.061 0.000 2.202 315 L HA 0.419 4.759 4.340 0.001 0.000 0.205 315 L C 0.969 177.869 176.870 0.050 0.000 1.083 315 L CA 2.211 57.078 54.840 0.044 0.000 0.790 315 L CB -0.020 42.053 42.059 0.024 0.000 0.942 315 L HN 0.583 nan 8.230 nan 0.000 0.452 316 G N -0.424 108.413 108.800 0.060 0.000 2.542 316 G HA2 -0.293 3.667 3.960 0.001 0.000 0.235 316 G HA3 -0.293 3.667 3.960 0.001 0.000 0.235 316 G C 0.333 175.263 174.900 0.049 0.000 1.286 316 G CA 0.092 45.228 45.100 0.060 0.000 0.904 316 G HN 0.454 nan 8.290 nan 0.000 0.577 317 E N -1.736 118.494 120.200 0.050 0.000 3.975 317 E HA -0.244 4.106 4.350 0.001 0.000 0.342 317 E C 1.596 178.229 176.600 0.056 0.000 0.677 317 E CA 2.055 58.484 56.400 0.049 0.000 1.238 317 E CB -1.556 28.168 29.700 0.039 0.000 1.665 317 E HN 2.762 nan 8.360 nan 0.000 0.429 318 G N -0.220 108.617 108.800 0.062 0.000 2.141 318 G HA2 -0.359 3.602 3.960 0.001 0.000 0.231 318 G HA3 -0.359 3.602 3.960 0.001 0.000 0.231 318 G C 0.837 175.773 174.900 0.059 0.000 0.984 318 G CA 1.148 46.293 45.100 0.074 0.000 0.660 318 G HN 0.756 nan 8.290 nan 0.000 0.525 319 S N -0.420 115.298 115.700 0.031 0.000 2.382 319 S HA 0.081 4.552 4.470 0.001 0.000 0.228 319 S C 2.471 177.050 174.600 -0.036 0.000 1.027 319 S CA 1.756 59.956 58.200 -0.001 0.000 0.991 319 S CB -0.635 62.554 63.200 -0.019 0.000 0.823 319 S HN 1.525 nan 8.310 nan 0.000 0.469 320 G N 1.570 110.323 108.800 -0.079 0.000 2.402 320 G HA2 0.123 4.083 3.960 0.001 0.000 0.216 320 G HA3 0.123 4.083 3.960 0.001 0.000 0.216 320 G C 1.683 176.636 174.900 0.089 0.000 1.162 320 G CA 0.717 45.720 45.100 -0.161 0.000 0.777 320 G HN 0.753 nan 8.290 nan 0.000 0.539 321 A N 1.227 124.128 122.820 0.135 0.000 1.908 321 A HA 0.213 4.534 4.320 0.001 0.000 0.218 321 A C 2.791 180.440 177.584 0.108 0.000 1.181 321 A CA 2.353 54.477 52.037 0.145 0.000 0.627 321 A CB -0.754 18.330 19.000 0.139 0.000 0.818 321 A HN 0.773 nan 8.150 nan 0.000 0.445 322 A N -0.836 122.030 122.820 0.076 0.000 1.930 322 A HA 0.022 4.343 4.320 0.001 0.000 0.217 322 A C 2.074 179.688 177.584 0.051 0.000 1.175 322 A CA 1.570 53.642 52.037 0.059 0.000 0.627 322 A CB -0.534 18.493 19.000 0.045 0.000 0.815 322 A HN 0.604 nan 8.150 nan 0.000 0.443 323 L N -0.533 120.716 121.223 0.043 0.000 2.191 323 L HA -0.012 4.329 4.340 0.001 0.000 0.212 323 L C 2.442 179.352 176.870 0.068 0.000 1.103 323 L CA 1.828 56.693 54.840 0.041 0.000 0.769 323 L CB -0.375 41.692 42.059 0.014 0.000 0.908 323 L HN 0.329 nan 8.230 nan 0.000 0.438 324 A N -1.654 121.225 122.820 0.099 0.000 2.178 324 A HA -0.013 4.308 4.320 0.001 0.000 0.211 324 A C 2.161 179.790 177.584 0.076 0.000 1.157 324 A CA 0.666 52.774 52.037 0.119 0.000 0.780 324 A CB -0.427 18.695 19.000 0.203 0.000 0.828 324 A HN 0.438 nan 8.150 nan 0.000 0.476 325 M N 0.015 119.654 119.600 0.064 0.000 2.106 325 M HA -0.139 4.341 4.480 0.001 0.000 0.259 325 M C -0.744 175.568 176.300 0.021 0.000 1.068 325 M CA 1.932 57.257 55.300 0.042 0.000 1.100 325 M CB -1.183 31.439 32.600 0.036 0.000 1.351 325 M HN 0.170 nan 8.290 nan 0.000 0.404 326 P HA -0.071 nan 4.420 nan 0.000 0.220 326 P C 1.294 178.588 177.300 -0.010 0.000 1.148 326 P CA 1.205 64.309 63.100 0.007 0.000 0.803 326 P CB -0.225 31.482 31.700 0.012 0.000 0.782 327 I N -1.276 119.279 120.570 -0.025 0.000 2.315 327 I HA -0.184 3.986 4.170 0.001 0.000 0.248 327 I C 2.116 178.180 176.117 -0.088 0.000 1.117 327 I CA 1.183 62.432 61.300 -0.084 0.000 1.404 327 I CB -0.613 37.294 38.000 -0.155 0.000 1.071 327 I HN -0.171 nan 8.210 nan 0.000 0.419 328 V N 0.744 120.628 119.914 -0.050 0.000 2.295 328 V HA -0.255 3.866 4.120 0.001 0.000 0.246 328 V C 2.293 178.379 176.094 -0.012 0.000 1.049 328 V CA 1.853 64.135 62.300 -0.030 0.000 1.024 328 V CB -0.734 31.091 31.823 0.004 0.000 0.648 328 V HN 0.442 nan 8.190 nan 0.000 0.447 329 E N 0.518 120.716 120.200 -0.003 0.000 2.153 329 E HA -0.164 4.186 4.350 0.001 0.000 0.194 329 E C 2.319 178.932 176.600 0.021 0.000 0.988 329 E CA 1.187 57.593 56.400 0.010 0.000 0.811 329 E CB -0.313 29.392 29.700 0.007 0.000 0.746 329 E HN 0.612 nan 8.360 nan 0.000 0.466 330 A N 1.684 124.507 122.820 0.005 0.000 1.902 330 A HA -0.097 4.224 4.320 0.001 0.000 0.217 330 A C 2.428 180.028 177.584 0.027 0.000 1.181 330 A CA 1.576 53.619 52.037 0.011 0.000 0.623 330 A CB -0.560 18.434 19.000 -0.010 0.000 0.818 330 A HN 0.287 nan 8.150 nan 0.000 0.443 331 A N -1.000 121.824 122.820 0.007 0.000 1.972 331 A HA -0.157 4.163 4.320 0.001 0.000 0.219 331 A C 2.262 179.896 177.584 0.083 0.000 1.169 331 A CA 1.713 53.765 52.037 0.025 0.000 0.635 331 A CB -1.153 17.838 19.000 -0.015 0.000 0.810 331 A HN 0.622 nan 8.150 nan 0.000 0.446 332 C N -1.190 118.163 119.300 0.090 0.000 2.466 332 C HA 0.170 4.630 4.460 0.001 0.000 0.278 332 C C 3.288 178.454 174.990 0.293 0.000 1.288 332 C CA 0.491 59.618 59.018 0.182 0.000 1.722 332 C CB -1.289 26.539 27.740 0.146 0.000 2.017 332 C HN 0.712 nan 8.230 nan 0.000 0.488 333 A N 0.834 123.762 122.820 0.181 0.000 1.908 333 A HA -0.238 4.083 4.320 0.001 0.000 0.218 333 A C 2.245 179.927 177.584 0.162 0.000 1.181 333 A CA 2.063 54.197 52.037 0.163 0.000 0.627 333 A CB -0.768 18.286 19.000 0.089 0.000 0.818 333 A HN 0.652 nan 8.150 nan 0.000 0.445 334 M N -1.578 118.102 119.600 0.134 0.000 2.065 334 M HA -0.167 4.313 4.480 0.001 0.000 0.259 334 M C 2.135 178.515 176.300 0.134 0.000 1.069 334 M CA 2.438 57.802 55.300 0.106 0.000 1.110 334 M CB -0.479 32.169 32.600 0.079 0.000 1.328 334 M HN 0.396 nan 8.290 nan 0.000 0.405 335 F N 0.985 120.941 119.950 0.010 0.000 2.095 335 F HA -0.297 4.230 4.527 0.000 0.000 0.298 335 F C 2.399 178.174 175.800 -0.042 0.000 1.104 335 F CA 2.205 60.179 58.000 -0.043 0.000 1.232 335 F CB -0.497 38.375 39.000 -0.214 0.000 0.987 335 F HN 0.341 nan 8.300 nan 0.000 0.475 336 H N -0.886 118.363 119.070 0.298 0.000 2.415 336 H HA 0.080 4.637 4.556 0.001 0.000 0.297 336 H C 1.320 176.697 175.328 0.082 0.000 1.048 336 H CA 1.608 57.758 56.048 0.171 0.000 1.365 336 H CB -0.408 29.462 29.762 0.180 0.000 1.421 336 H HN 0.447 nan 8.280 nan 0.000 0.533 337 N N -0.159 118.648 118.700 0.178 0.000 2.282 337 N HA 0.097 4.837 4.740 0.001 0.000 0.185 337 N C 0.274 175.812 175.510 0.048 0.000 1.099 337 N CA -0.176 52.934 53.050 0.101 0.000 0.878 337 N CB 0.744 39.283 38.487 0.088 0.000 0.993 337 N HN 0.036 nan 8.380 nan 0.000 0.481 338 M N 1.306 120.920 119.600 0.024 0.000 2.243 338 M HA 0.155 4.635 4.480 0.001 0.000 0.341 338 M C 1.056 177.334 176.300 -0.037 0.000 1.130 338 M CA -0.214 55.077 55.300 -0.015 0.000 1.162 338 M CB 0.706 33.281 32.600 -0.043 0.000 1.497 338 M HN 0.131 nan 8.290 nan 0.000 0.456 339 G N 1.803 110.581 108.800 -0.038 0.000 2.563 339 G HA2 0.370 4.331 3.960 0.001 0.000 0.283 339 G HA3 0.370 4.331 3.960 0.001 0.000 0.283 339 G C -0.792 174.059 174.900 -0.082 0.000 1.309 339 G CA -0.590 44.483 45.100 -0.045 0.000 1.022 339 G HN 0.757 nan 8.290 nan 0.000 0.501 340 E N -0.627 119.527 120.200 -0.076 0.000 2.244 340 E HA 0.318 4.669 4.350 0.001 0.000 0.266 340 E C 0.988 177.547 176.600 -0.069 0.000 0.914 340 E CA -0.800 55.541 56.400 -0.098 0.000 0.794 340 E CB 2.523 32.162 29.700 -0.102 0.000 1.210 340 E HN 0.259 nan 8.360 nan 0.000 0.414 341 L N 1.210 122.389 121.223 -0.073 0.000 2.013 341 L HA -0.284 4.056 4.340 0.001 0.000 0.212 341 L C 2.433 179.278 176.870 -0.041 0.000 1.073 341 L CA 1.958 56.766 54.840 -0.053 0.000 0.753 341 L CB -0.557 41.470 42.059 -0.053 0.000 0.890 341 L HN 0.748 nan 8.230 nan 0.000 0.432 342 A N -0.138 122.656 122.820 -0.043 0.000 1.940 342 A HA -0.211 4.110 4.320 0.001 0.000 0.219 342 A C 2.442 180.011 177.584 -0.026 0.000 1.176 342 A CA 1.871 53.889 52.037 -0.032 0.000 0.631 342 A CB -0.719 18.263 19.000 -0.030 0.000 0.814 342 A HN 0.446 nan 8.150 nan 0.000 0.446 343 A N -1.376 121.427 122.820 -0.028 0.000 2.119 343 A HA 0.112 4.432 4.320 0.001 0.000 0.217 343 A C 2.104 179.677 177.584 -0.019 0.000 1.153 343 A CA 1.563 53.588 52.037 -0.021 0.000 0.692 343 A CB -0.331 18.656 19.000 -0.021 0.000 0.799 343 A HN 0.386 nan 8.150 nan 0.000 0.458 344 S N -0.724 114.963 115.700 -0.022 0.000 2.556 344 S HA 0.105 4.575 4.470 0.001 0.000 0.216 344 S C 0.312 174.902 174.600 -0.017 0.000 0.970 344 S CA 0.142 58.330 58.200 -0.019 0.000 0.912 344 S CB -0.326 62.861 63.200 -0.021 0.000 0.790 344 S HN 0.760 nan 8.310 nan 0.000 0.504 345 N N 0.591 119.281 118.700 -0.017 0.000 2.741 345 N HA -0.153 4.588 4.740 0.001 0.000 0.250 345 N C -0.883 174.618 175.510 -0.016 0.000 1.115 345 N CA 0.384 53.425 53.050 -0.015 0.000 0.724 345 N CB -1.286 37.194 38.487 -0.012 0.000 1.090 345 N HN 0.401 nan 8.380 nan 0.000 0.558 346 I N 0.786 121.344 120.570 -0.019 0.000 2.342 346 I HA 0.269 4.439 4.170 0.001 0.000 0.291 346 I C 0.236 176.341 176.117 -0.020 0.000 1.010 346 I CA -0.692 60.596 61.300 -0.019 0.000 1.308 346 I CB 1.104 39.091 38.000 -0.021 0.000 1.400 346 I HN -0.199 nan 8.210 nan 0.000 0.488 347 V N 7.725 127.629 119.914 -0.017 0.000 2.409 347 V HA 0.458 4.579 4.120 0.001 0.000 0.291 347 V C -0.039 176.046 176.094 -0.015 0.000 1.020 347 V CA -0.558 61.733 62.300 -0.016 0.000 0.848 347 V CB 1.457 33.272 31.823 -0.013 0.000 0.990 347 V HN 0.477 nan 8.190 nan 0.000 0.430 348 L N 5.322 126.535 121.223 -0.016 0.000 2.334 348 L HA 0.649 4.989 4.340 0.001 0.000 0.273 348 L C -1.498 175.364 176.870 -0.012 0.000 1.013 348 L CA -1.668 53.164 54.840 -0.014 0.000 0.816 348 L CB 1.091 43.140 42.059 -0.016 0.000 1.278 348 L HN 0.486 nan 8.230 nan 0.000 0.431 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.007 0.000 0.726