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 2a5v_1_A DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHGPNT NPVAAWKALK EGNERFVAGR PQHPSQSVDH RAGLAAGQKP DATA SEQUENCE TAVIFGCADS RVAAEIIFDQ GLGDMFVVRT AGHVIDSAVL GSIEYAVTVL DATA SEQUENCE NVPLIVVLGH DSCGAVNAAL AAINDGTLPG GYVRDVVERV APSVLLGRRD DATA SEQUENCE GLSRVDEFEQ RHVHETVAIL MARSSAISER IAGGSLAIVG VTYQLDDGRA DATA SEQUENCE VLRDHIGNIG 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.458 175.328 0.217 0.000 0.993 -5 H CA 0.000 56.115 56.048 0.112 0.000 1.023 -5 H CB 0.000 29.826 29.762 0.107 0.000 1.292 -4 H N 0.524 119.540 119.070 -0.090 0.000 2.707 -4 H HA 0.110 4.666 4.556 0.001 0.000 0.359 -4 H C -0.598 174.697 175.328 -0.055 0.000 1.113 -4 H CA -0.164 55.777 56.048 -0.178 0.000 1.422 -4 H CB 0.836 30.416 29.762 -0.303 0.000 1.443 -4 H HN 0.388 nan 8.280 nan 0.000 0.591 -3 H N 1.943 121.000 119.070 -0.022 0.000 2.652 -3 H HA 0.071 4.628 4.556 0.001 0.000 0.298 -3 H C 0.143 175.521 175.328 0.082 0.000 1.076 -3 H CA -0.206 55.865 56.048 0.037 0.000 1.360 -3 H CB 0.733 30.554 29.762 0.098 0.000 1.421 -3 H HN 0.746 nan 8.280 nan 0.000 0.464 -2 H N 1.627 120.800 119.070 0.171 0.000 2.755 -2 H HA -0.020 4.537 4.556 0.001 0.000 0.273 -2 H C 1.179 176.516 175.328 0.016 0.000 1.055 -2 H CA -0.144 55.957 56.048 0.088 0.000 1.191 -2 H CB 0.685 30.507 29.762 0.099 0.000 1.536 -2 H HN 0.715 nan 8.280 nan 0.000 0.529 -1 H N -1.098 117.931 119.070 -0.068 0.000 2.539 -1 H HA 0.094 4.651 4.556 0.001 0.000 0.269 -1 H C 0.125 175.350 175.328 -0.172 0.000 0.980 -1 H CA -0.160 55.804 56.048 -0.141 0.000 1.152 -1 H CB 0.029 29.665 29.762 -0.210 0.000 1.407 -1 H HN 0.355 nan 8.280 nan 0.000 0.564 0 H N 1.183 120.101 119.070 -0.253 0.000 2.509 0 H HA 0.410 4.966 4.556 0.001 0.000 0.360 0 H C 1.160 176.456 175.328 -0.054 0.000 1.398 0 H CA 0.764 56.714 56.048 -0.162 0.000 1.429 0 H CB 0.666 30.324 29.762 -0.173 0.000 1.611 0 H HN 0.521 nan 8.280 nan 0.000 0.606 1 G N 0.389 109.254 108.800 0.107 0.000 2.760 1 G HA2 -0.175 3.785 3.960 0.001 0.000 0.246 1 G HA3 -0.175 3.785 3.960 0.001 0.000 0.246 1 G C -2.503 172.414 174.900 0.028 0.000 1.359 1 G CA -0.645 44.485 45.100 0.049 0.000 0.861 1 G HN 0.609 nan 8.290 nan 0.000 0.541 2 P HA 0.218 nan 4.420 nan 0.000 0.272 2 P C -0.025 177.279 177.300 0.006 0.000 1.223 2 P CA -0.422 62.680 63.100 0.005 0.000 0.784 2 P CB 0.676 32.376 31.700 0.001 0.000 0.923 3 N N -0.187 118.512 118.700 -0.001 0.000 2.405 3 N HA 0.124 4.865 4.740 0.001 0.000 0.269 3 N C 0.321 175.832 175.510 0.003 0.000 1.249 3 N CA -0.102 52.949 53.050 0.001 0.000 0.974 3 N CB 0.690 39.171 38.487 -0.010 0.000 1.204 3 N HN 0.334 nan 8.380 nan 0.000 0.565 4 T N -0.727 113.831 114.554 0.007 0.000 2.753 4 T HA 0.186 4.536 4.350 0.001 0.000 0.309 4 T C 0.002 174.708 174.700 0.009 0.000 1.043 4 T CA -0.270 61.836 62.100 0.009 0.000 0.964 4 T CB -0.103 68.773 68.868 0.013 0.000 1.206 4 T HN 0.745 nan 8.240 nan 0.000 0.528 5 N N 0.087 118.796 118.700 0.014 0.000 2.477 5 N HA 0.455 5.195 4.740 0.001 0.000 0.284 5 N C -2.355 173.173 175.510 0.030 0.000 1.182 5 N CA -1.565 51.495 53.050 0.017 0.000 0.949 5 N CB 0.752 39.249 38.487 0.017 0.000 1.204 5 N HN 0.135 nan 8.380 nan 0.000 0.526 6 P HA -0.137 nan 4.420 nan 0.000 0.218 6 P C 1.106 178.460 177.300 0.090 0.000 1.148 6 P CA 0.688 63.817 63.100 0.047 0.000 0.822 6 P CB 0.178 31.893 31.700 0.024 0.000 0.784 7 V N 0.338 120.297 119.914 0.075 0.000 2.270 7 V HA -0.230 3.891 4.120 0.001 0.000 0.245 7 V C 2.518 178.669 176.094 0.096 0.000 1.043 7 V CA 2.277 64.635 62.300 0.098 0.000 1.014 7 V CB -1.745 30.115 31.823 0.062 0.000 0.645 7 V HN 0.099 nan 8.190 nan 0.000 0.447 8 A N -0.144 122.710 122.820 0.057 0.000 1.933 8 A HA -0.098 4.222 4.320 0.001 0.000 0.218 8 A C 2.375 179.978 177.584 0.033 0.000 1.175 8 A CA 2.104 54.161 52.037 0.033 0.000 0.628 8 A CB -0.668 18.344 19.000 0.020 0.000 0.814 8 A HN 0.568 nan 8.150 nan 0.000 0.444 9 A N -1.320 121.537 122.820 0.061 0.000 1.872 9 A HA -0.130 4.191 4.320 0.001 0.000 0.214 9 A C 2.141 179.784 177.584 0.098 0.000 1.187 9 A CA 1.188 53.261 52.037 0.060 0.000 0.614 9 A CB -0.950 18.088 19.000 0.063 0.000 0.826 9 A HN 0.838 nan 8.150 nan 0.000 0.442 10 W N 1.030 122.294 121.300 -0.059 0.000 2.335 10 W HA -0.228 4.432 4.660 0.001 0.000 0.311 10 W C 2.147 178.643 176.519 -0.038 0.000 1.213 10 W CA 2.100 59.407 57.345 -0.063 0.000 1.274 10 W CB -0.177 29.247 29.460 -0.060 0.000 1.148 10 W HN 0.396 nan 8.180 nan 0.000 0.498 11 K N 0.576 120.887 120.400 -0.149 0.000 2.034 11 K HA -0.259 4.062 4.320 0.001 0.000 0.214 11 K C 2.196 178.650 176.600 -0.243 0.000 1.051 11 K CA 2.420 58.571 56.287 -0.227 0.000 0.931 11 K CB -0.618 31.837 32.500 -0.074 0.000 0.715 11 K HN 0.106 nan 8.250 nan 0.000 0.446 12 A N 1.033 123.762 122.820 -0.152 0.000 1.940 12 A HA -0.135 4.186 4.320 0.001 0.000 0.219 12 A C 2.147 179.635 177.584 -0.160 0.000 1.176 12 A CA 1.458 53.422 52.037 -0.121 0.000 0.631 12 A CB -0.558 18.400 19.000 -0.069 0.000 0.814 12 A HN 0.349 nan 8.150 nan 0.000 0.446 13 L N -0.852 120.217 121.223 -0.258 0.000 2.027 13 L HA -0.182 4.159 4.340 0.001 0.000 0.206 13 L C 2.601 179.311 176.870 -0.266 0.000 1.074 13 L CA 1.537 56.196 54.840 -0.302 0.000 0.745 13 L CB -0.536 41.208 42.059 -0.525 0.000 0.898 13 L HN 0.352 nan 8.230 nan 0.000 0.433 14 K N 0.398 120.396 120.400 -0.669 0.000 2.015 14 K HA -0.265 4.056 4.320 0.001 0.000 0.216 14 K C 1.987 178.469 176.600 -0.198 0.000 1.052 14 K CA 2.075 58.053 56.287 -0.515 0.000 0.937 14 K CB -0.285 31.823 32.500 -0.652 0.000 0.719 14 K HN 0.358 nan 8.250 nan 0.000 0.446 15 E N -0.386 119.709 120.200 -0.175 0.000 2.070 15 E HA -0.185 4.165 4.350 0.001 0.000 0.197 15 E C 2.148 178.728 176.600 -0.032 0.000 1.004 15 E CA 1.239 57.588 56.400 -0.086 0.000 0.805 15 E CB -0.268 29.385 29.700 -0.079 0.000 0.744 15 E HN 0.499 nan 8.360 nan 0.000 0.451 16 G N 1.193 109.986 108.800 -0.012 0.000 2.418 16 G HA2 -0.327 3.634 3.960 0.001 0.000 0.217 16 G HA3 -0.327 3.634 3.960 0.001 0.000 0.217 16 G C 1.367 176.318 174.900 0.086 0.000 1.158 16 G CA 0.772 45.898 45.100 0.043 0.000 0.771 16 G HN 0.228 nan 8.290 nan 0.000 0.545 17 N N 0.549 119.317 118.700 0.114 0.000 2.309 17 N HA -0.084 4.657 4.740 0.001 0.000 0.182 17 N C 2.042 177.619 175.510 0.112 0.000 1.018 17 N CA 1.002 54.103 53.050 0.085 0.000 0.876 17 N CB -0.066 38.434 38.487 0.023 0.000 0.972 17 N HN 0.474 nan 8.380 nan 0.000 0.434 18 E N 0.257 120.489 120.200 0.052 0.000 2.106 18 E HA -0.120 4.231 4.350 0.001 0.000 0.192 18 E C 2.113 178.730 176.600 0.028 0.000 0.984 18 E CA 0.819 57.235 56.400 0.028 0.000 0.806 18 E CB 0.094 29.792 29.700 -0.004 0.000 0.750 18 E HN 0.388 nan 8.360 nan 0.000 0.458 19 R N -0.065 120.458 120.500 0.037 0.000 2.073 19 R HA -0.095 4.245 4.340 0.001 0.000 0.229 19 R C 2.255 178.583 176.300 0.046 0.000 1.120 19 R CA 1.023 57.135 56.100 0.020 0.000 0.967 19 R CB -0.408 29.895 30.300 0.005 0.000 0.862 19 R HN 0.145 nan 8.270 nan 0.000 0.436 20 F N 1.735 121.647 119.950 -0.064 0.000 2.069 20 F HA -0.230 4.298 4.527 0.001 0.000 0.298 20 F C 2.119 177.898 175.800 -0.035 0.000 1.113 20 F CA 1.370 59.335 58.000 -0.058 0.000 1.214 20 F CB -0.468 38.496 39.000 -0.061 0.000 0.978 20 F HN -0.296 nan 8.300 nan 0.000 0.474 21 V N 0.574 120.460 119.914 -0.046 0.000 2.324 21 V HA -0.334 3.787 4.120 0.001 0.000 0.250 21 V C 2.570 178.561 176.094 -0.170 0.000 1.060 21 V CA 2.005 64.216 62.300 -0.148 0.000 1.042 21 V CB -1.631 30.178 31.823 -0.024 0.000 0.650 21 V HN 0.497 nan 8.190 nan 0.000 0.450 22 A N -0.677 122.080 122.820 -0.104 0.000 2.235 22 A HA 0.371 4.692 4.320 0.001 0.000 0.208 22 A C 1.889 179.410 177.584 -0.104 0.000 1.172 22 A CA 0.920 52.905 52.037 -0.087 0.000 0.786 22 A CB -0.745 18.225 19.000 -0.050 0.000 0.804 22 A HN 1.313 nan 8.150 nan 0.000 0.479 23 G N -0.433 108.271 108.800 -0.160 0.000 2.198 23 G HA2 -0.249 3.712 3.960 0.001 0.000 0.260 23 G HA3 -0.249 3.712 3.960 0.001 0.000 0.260 23 G C 0.275 175.129 174.900 -0.078 0.000 1.025 23 G CA 0.314 45.327 45.100 -0.145 0.000 0.769 23 G HN 0.432 nan 8.290 nan 0.000 0.507 24 R N -0.046 120.416 120.500 -0.063 0.000 2.989 24 R HA 0.249 4.589 4.340 0.001 0.000 0.340 24 R C -2.655 173.615 176.300 -0.050 0.000 1.205 24 R CA -1.361 54.715 56.100 -0.040 0.000 1.235 24 R CB 0.928 31.209 30.300 -0.032 0.000 1.394 24 R HN 0.349 nan 8.270 nan 0.000 0.598 25 P HA 0.193 nan 4.420 nan 0.000 0.275 25 P C 0.050 177.219 177.300 -0.219 0.000 1.227 25 P CA -0.196 62.782 63.100 -0.204 0.000 0.781 25 P CB 1.094 32.547 31.700 -0.412 0.000 0.906 26 Q N -0.134 119.563 119.800 -0.172 0.000 2.384 26 Q HA 0.030 4.371 4.340 0.001 0.000 0.207 26 Q C -0.355 175.647 176.000 0.003 0.000 0.904 26 Q CA 0.029 55.797 55.803 -0.059 0.000 0.933 26 Q CB -0.447 28.272 28.738 -0.031 0.000 1.077 26 Q HN 0.622 nan 8.270 nan 0.000 0.522 27 H N -0.216 118.865 119.070 0.018 0.000 2.591 27 H HA -0.141 4.415 4.556 0.001 0.000 0.325 27 H C -2.356 172.963 175.328 -0.015 0.000 1.096 27 H CA -0.026 56.027 56.048 0.008 0.000 1.108 27 H CB -1.103 28.667 29.762 0.013 0.000 1.590 27 H HN 0.327 nan 8.280 nan 0.000 0.399 28 P HA 0.155 nan 4.420 nan 0.000 0.279 28 P C 0.064 177.317 177.300 -0.078 0.000 1.276 28 P CA -0.255 62.827 63.100 -0.029 0.000 0.801 28 P CB 1.111 32.779 31.700 -0.053 0.000 1.127 29 S N -1.044 114.521 115.700 -0.225 0.000 3.631 29 S HA -0.186 4.284 4.470 0.001 0.000 0.366 29 S C 0.515 175.039 174.600 -0.126 0.000 0.993 29 S CA 0.983 58.876 58.200 -0.513 0.000 1.167 29 S CB -2.142 60.785 63.200 -0.455 0.000 0.909 29 S HN 0.701 nan 8.310 nan 0.000 0.478 30 Q N -0.762 119.026 119.800 -0.020 0.000 2.081 30 Q HA 0.135 4.476 4.340 0.001 0.000 0.220 30 Q C 0.651 176.694 176.000 0.071 0.000 0.775 30 Q CA 0.412 56.254 55.803 0.065 0.000 0.983 30 Q CB 0.988 29.753 28.738 0.046 0.000 1.188 30 Q HN 0.730 nan 8.270 nan 0.000 0.458 31 S N -0.699 115.046 115.700 0.075 0.000 2.587 31 S HA 0.074 4.545 4.470 0.001 0.000 0.260 31 S C 1.465 176.112 174.600 0.078 0.000 1.353 31 S CA -0.460 57.780 58.200 0.068 0.000 0.995 31 S CB 0.928 64.166 63.200 0.064 0.000 0.912 31 S HN 0.011 nan 8.310 nan 0.000 0.568 32 V N 1.258 121.200 119.914 0.047 0.000 2.332 32 V HA -0.162 3.959 4.120 0.001 0.000 0.248 32 V C 2.187 178.302 176.094 0.035 0.000 1.055 32 V CA 2.314 64.634 62.300 0.033 0.000 1.038 32 V CB -0.966 30.867 31.823 0.018 0.000 0.651 32 V HN 0.837 nan 8.190 nan 0.000 0.450 33 D N -1.347 119.082 120.400 0.048 0.000 2.137 33 D HA -0.124 4.516 4.640 0.001 0.000 0.202 33 D C 2.043 178.373 176.300 0.050 0.000 0.970 33 D CA 1.443 55.467 54.000 0.040 0.000 0.837 33 D CB -0.266 40.559 40.800 0.042 0.000 0.981 33 D HN 0.600 nan 8.370 nan 0.000 0.475 34 H N 1.344 120.422 119.070 0.013 0.000 2.321 34 H HA -0.046 4.510 4.556 0.001 0.000 0.300 34 H C 2.153 177.489 175.328 0.014 0.000 1.087 34 H CA 2.039 58.099 56.048 0.020 0.000 1.319 34 H CB 0.153 29.930 29.762 0.024 0.000 1.379 34 H HN -0.062 nan 8.280 nan 0.000 0.501 35 R N 0.201 120.727 120.500 0.043 0.000 2.094 35 R HA -0.174 4.167 4.340 0.001 0.000 0.239 35 R C 2.381 178.640 176.300 -0.068 0.000 1.137 35 R CA 1.624 57.718 56.100 -0.010 0.000 0.943 35 R CB -0.642 29.675 30.300 0.029 0.000 0.850 35 R HN 0.402 nan 8.270 nan 0.000 0.433 36 A N 0.135 122.927 122.820 -0.047 0.000 1.978 36 A HA -0.073 4.248 4.320 0.001 0.000 0.220 36 A C 2.237 179.776 177.584 -0.076 0.000 1.170 36 A CA 1.621 53.628 52.037 -0.050 0.000 0.636 36 A CB -0.984 17.999 19.000 -0.029 0.000 0.810 36 A HN 0.628 nan 8.150 nan 0.000 0.448 37 G N -1.059 107.671 108.800 -0.117 0.000 2.848 37 G HA2 0.164 4.125 3.960 0.001 0.000 0.208 37 G HA3 0.164 4.125 3.960 0.001 0.000 0.208 37 G C 1.147 175.946 174.900 -0.169 0.000 1.152 37 G CA 0.411 45.428 45.100 -0.139 0.000 0.789 37 G HN 0.449 nan 8.290 nan 0.000 0.531 38 L N 0.245 121.358 121.223 -0.182 0.000 2.592 38 L HA 0.241 4.581 4.340 0.001 0.000 0.227 38 L C 2.896 179.674 176.870 -0.153 0.000 1.127 38 L CA 0.280 55.018 54.840 -0.170 0.000 0.884 38 L CB 0.171 42.133 42.059 -0.162 0.000 1.065 38 L HN 0.228 nan 8.230 nan 0.000 0.457 39 A N 0.492 123.236 122.820 -0.126 0.000 1.972 39 A HA -0.124 4.197 4.320 0.001 0.000 0.219 39 A C 2.427 179.912 177.584 -0.166 0.000 1.169 39 A CA 1.710 53.680 52.037 -0.112 0.000 0.635 39 A CB -0.311 18.651 19.000 -0.064 0.000 0.810 39 A HN 0.378 nan 8.150 nan 0.000 0.446 40 A N -1.639 121.036 122.820 -0.241 0.000 2.123 40 A HA 0.490 4.810 4.320 0.001 0.000 0.214 40 A C 1.165 178.309 177.584 -0.734 0.000 1.152 40 A CA 1.310 53.097 52.037 -0.416 0.000 0.728 40 A CB -0.359 18.273 19.000 -0.613 0.000 0.814 40 A HN 1.571 nan 8.150 nan 0.000 0.464 41 G N -1.304 107.030 108.800 -0.776 0.000 2.338 41 G HA2 0.477 4.437 3.960 0.001 0.000 0.295 41 G HA3 0.477 4.437 3.960 0.001 0.000 0.295 41 G C -1.454 173.159 174.900 -0.479 0.000 1.461 41 G CA -0.225 44.257 45.100 -1.030 0.000 0.817 41 G HN 0.655 nan 8.290 nan 0.000 0.556 42 Q N -0.699 118.959 119.800 -0.237 0.000 2.377 42 Q HA 0.780 5.121 4.340 0.001 0.000 0.271 42 Q C -1.023 175.006 176.000 0.049 0.000 1.077 42 Q CA -1.103 54.680 55.803 -0.033 0.000 0.820 42 Q CB 2.884 31.646 28.738 0.040 0.000 1.347 42 Q HN 0.418 nan 8.270 nan 0.000 0.444 43 K N 2.423 122.868 120.400 0.075 0.000 2.992 43 K HA 0.305 4.626 4.320 0.001 0.000 0.178 43 K C -2.575 174.066 176.600 0.068 0.000 1.122 43 K CA -1.663 54.666 56.287 0.070 0.000 0.926 43 K CB 1.144 33.689 32.500 0.076 0.000 1.121 43 K HN 0.590 nan 8.250 nan 0.000 0.610 44 P HA 0.007 nan 4.420 nan 0.000 0.270 44 P C 0.494 177.825 177.300 0.051 0.000 1.223 44 P CA 0.109 63.261 63.100 0.087 0.000 0.785 44 P CB 0.960 32.748 31.700 0.146 0.000 0.923 45 T N -2.375 112.206 114.554 0.044 0.000 3.086 45 T HA 0.512 4.863 4.350 0.001 0.000 0.250 45 T C 0.539 175.253 174.700 0.022 0.000 1.074 45 T CA 0.024 62.140 62.100 0.025 0.000 0.988 45 T CB 0.017 68.897 68.868 0.021 0.000 0.988 45 T HN 0.665 nan 8.240 nan 0.000 0.530 46 A N 0.333 123.173 122.820 0.034 0.000 2.612 46 A HA 0.725 5.045 4.320 0.001 0.000 0.293 46 A C -1.409 176.225 177.584 0.083 0.000 1.075 46 A CA -0.766 51.291 52.037 0.034 0.000 0.680 46 A CB 1.697 20.698 19.000 0.001 0.000 1.279 46 A HN 0.526 nan 8.150 nan 0.000 0.411 47 V N 2.224 122.193 119.914 0.092 0.000 2.384 47 V HA 0.657 4.778 4.120 0.001 0.000 0.287 47 V C -1.286 174.896 176.094 0.147 0.000 1.020 47 V CA -0.586 61.826 62.300 0.186 0.000 0.850 47 V CB 0.829 32.779 31.823 0.211 0.000 0.987 47 V HN 0.648 nan 8.190 nan 0.000 0.436 48 I N 8.270 128.930 120.570 0.151 0.000 2.315 48 I HA 0.358 4.529 4.170 0.001 0.000 0.291 48 I C -0.372 175.893 176.117 0.246 0.000 1.006 48 I CA -0.391 60.996 61.300 0.144 0.000 1.265 48 I CB 1.106 39.167 38.000 0.103 0.000 1.387 48 I HN 0.607 nan 8.210 nan 0.000 0.475 49 F N 7.046 127.030 119.950 0.056 0.000 2.293 49 F HA 0.769 5.297 4.527 0.001 0.000 0.370 49 F C 0.322 176.155 175.800 0.055 0.000 1.090 49 F CA -1.107 56.927 58.000 0.057 0.000 1.133 49 F CB 0.204 39.229 39.000 0.042 0.000 1.360 49 F HN 0.435 nan 8.300 nan 0.000 0.489 50 G N 3.461 112.343 108.800 0.137 0.000 2.644 50 G HA2 0.425 4.386 3.960 0.001 0.000 0.307 50 G HA3 0.425 4.386 3.960 0.001 0.000 0.307 50 G C -1.188 173.750 174.900 0.063 0.000 1.250 50 G CA -0.744 44.375 45.100 0.032 0.000 0.996 50 G HN 0.735 nan 8.290 nan 0.000 0.489 51 C N 0.128 119.504 119.300 0.126 0.000 2.652 51 C HA 0.514 4.975 4.460 0.001 0.000 0.412 51 C C 2.108 177.130 174.990 0.053 0.000 1.294 51 C CA 0.292 59.388 59.018 0.130 0.000 2.127 51 C CB 0.362 28.247 27.740 0.241 0.000 2.691 51 C HN 0.921 nan 8.230 nan 0.000 0.615 52 A N 2.853 125.708 122.820 0.058 0.000 2.172 52 A HA 0.020 4.341 4.320 0.001 0.000 0.216 52 A C 1.079 178.657 177.584 -0.010 0.000 1.154 52 A CA 0.659 52.713 52.037 0.027 0.000 0.701 52 A CB -0.549 18.476 19.000 0.042 0.000 0.789 52 A HN 0.978 nan 8.150 nan 0.000 0.465 53 D N 0.832 121.214 120.400 -0.030 0.000 2.586 53 D HA -0.045 4.596 4.640 0.001 0.000 0.234 53 D C 1.451 177.694 176.300 -0.095 0.000 1.132 53 D CA 0.914 54.871 54.000 -0.072 0.000 0.860 53 D CB 0.734 41.415 40.800 -0.199 0.000 1.159 53 D HN 0.362 nan 8.370 nan 0.000 0.490 54 S N 3.869 119.538 115.700 -0.051 0.000 2.507 54 S HA -0.117 4.353 4.470 0.001 0.000 0.235 54 S C 1.447 176.016 174.600 -0.052 0.000 0.988 54 S CA 0.524 58.698 58.200 -0.043 0.000 0.944 54 S CB 0.061 63.251 63.200 -0.015 0.000 0.762 54 S HN 0.549 nan 8.310 nan 0.000 0.526 55 R N 0.336 120.796 120.500 -0.066 0.000 2.300 55 R HA 0.258 4.598 4.340 0.001 0.000 0.199 55 R C -0.164 176.062 176.300 -0.123 0.000 0.920 55 R CA 0.238 56.320 56.100 -0.030 0.000 1.046 55 R CB 0.382 30.709 30.300 0.046 0.000 0.984 55 R HN 0.340 nan 8.270 nan 0.000 0.493 56 V N 1.250 121.016 119.914 -0.246 0.000 2.776 56 V HA 0.326 4.447 4.120 0.001 0.000 0.332 56 V C 0.104 176.002 176.094 -0.326 0.000 1.201 56 V CA -0.727 61.320 62.300 -0.421 0.000 1.401 56 V CB 0.554 32.123 31.823 -0.423 0.000 1.552 56 V HN 0.133 nan 8.190 nan 0.000 0.605 57 A N 1.088 123.740 122.820 -0.281 0.000 2.475 57 A HA 0.608 4.928 4.320 0.001 0.000 0.293 57 A C 1.692 179.135 177.584 -0.235 0.000 1.252 57 A CA 0.573 52.491 52.037 -0.198 0.000 0.920 57 A CB 0.305 19.220 19.000 -0.143 0.000 1.125 57 A HN 0.856 nan 8.150 nan 0.000 0.528 58 A N 3.010 125.753 122.820 -0.129 0.000 1.892 58 A HA -0.189 4.132 4.320 0.001 0.000 0.218 58 A C 1.798 179.410 177.584 0.047 0.000 1.188 58 A CA 2.150 54.183 52.037 -0.008 0.000 0.631 58 A CB -0.464 18.595 19.000 0.098 0.000 0.822 58 A HN 0.786 nan 8.150 nan 0.000 0.447 59 E N -0.007 120.194 120.200 0.001 0.000 2.110 59 E HA -0.117 4.234 4.350 0.001 0.000 0.193 59 E C 1.835 178.398 176.600 -0.062 0.000 0.988 59 E CA 1.307 57.713 56.400 0.010 0.000 0.804 59 E CB -0.307 29.398 29.700 0.009 0.000 0.745 59 E HN 0.727 nan 8.360 nan 0.000 0.458 60 I N 1.079 121.556 120.570 -0.155 0.000 2.193 60 I HA -0.186 3.984 4.170 0.001 0.000 0.240 60 I C 2.510 178.233 176.117 -0.655 0.000 1.084 60 I CA 1.005 62.160 61.300 -0.241 0.000 1.365 60 I CB -0.522 37.375 38.000 -0.172 0.000 1.064 60 I HN 0.168 nan 8.210 nan 0.000 0.410 61 I N -1.709 118.318 120.570 -0.905 0.000 2.567 61 I HA -0.226 3.945 4.170 0.001 0.000 0.257 61 I C 1.552 177.098 176.117 -0.952 0.000 1.184 61 I CA 1.801 62.205 61.300 -1.493 0.000 1.451 61 I CB -0.384 36.848 38.000 -1.280 0.000 1.089 61 I HN 0.002 nan 8.210 nan 0.000 0.441 62 F N 1.537 121.275 119.950 -0.353 0.000 2.639 62 F HA 0.229 4.757 4.527 0.001 0.000 0.302 62 F C 0.534 176.256 175.800 -0.130 0.000 1.097 62 F CA -0.516 57.382 58.000 -0.169 0.000 1.294 62 F CB -0.400 38.531 39.000 -0.115 0.000 1.027 62 F HN 0.082 nan 8.300 nan 0.000 0.550 63 D N 1.370 121.751 120.400 -0.032 0.000 2.692 63 D HA -0.196 4.444 4.640 0.001 0.000 0.233 63 D C 0.102 176.405 176.300 0.005 0.000 1.172 63 D CA 0.498 54.482 54.000 -0.026 0.000 0.636 63 D CB -0.298 40.490 40.800 -0.019 0.000 1.028 63 D HN 0.167 nan 8.370 nan 0.000 0.419 64 Q N -0.562 119.256 119.800 0.029 0.000 2.169 64 Q HA 0.767 5.107 4.340 0.001 0.000 0.234 64 Q C 0.972 176.988 176.000 0.027 0.000 0.980 64 Q CA -0.081 55.736 55.803 0.024 0.000 0.941 64 Q CB 1.227 29.985 28.738 0.033 0.000 1.199 64 Q HN 0.290 nan 8.270 nan 0.000 0.496 65 G N -0.537 108.276 108.800 0.022 0.000 3.234 65 G HA2 0.586 4.547 3.960 0.001 0.000 0.159 65 G HA3 0.586 4.547 3.960 0.001 0.000 0.159 65 G C -0.877 174.058 174.900 0.058 0.000 1.175 65 G CA -0.717 44.404 45.100 0.035 0.000 0.900 65 G HN 0.341 nan 8.290 nan 0.000 0.621 66 L N 0.609 121.890 121.223 0.096 0.000 2.350 66 L HA 0.513 4.854 4.340 0.001 0.000 0.275 66 L C 1.440 178.407 176.870 0.163 0.000 1.099 66 L CA 0.546 55.456 54.840 0.117 0.000 0.808 66 L CB 1.277 43.414 42.059 0.131 0.000 1.149 66 L HN 1.027 nan 8.230 nan 0.000 0.442 67 G N 1.025 109.891 108.800 0.109 0.000 2.184 67 G HA2 -0.261 3.699 3.960 0.001 0.000 0.264 67 G HA3 -0.261 3.699 3.960 0.001 0.000 0.264 67 G C 0.539 175.506 174.900 0.112 0.000 0.975 67 G CA 0.390 45.557 45.100 0.112 0.000 0.642 67 G HN 0.725 nan 8.290 nan 0.000 0.536 68 D N -0.145 120.311 120.400 0.094 0.000 2.259 68 D HA 0.184 4.824 4.640 0.001 0.000 0.216 68 D C 1.693 178.031 176.300 0.064 0.000 0.961 68 D CA 1.516 55.556 54.000 0.067 0.000 0.878 68 D CB 0.055 40.879 40.800 0.040 0.000 1.009 68 D HN 0.744 nan 8.370 nan 0.000 0.490 69 M N -1.253 118.392 119.600 0.074 0.000 2.267 69 M HA 0.404 4.885 4.480 0.001 0.000 0.289 69 M C -1.097 175.291 176.300 0.146 0.000 1.043 69 M CA -0.917 54.439 55.300 0.094 0.000 0.928 69 M CB 2.536 35.161 32.600 0.041 0.000 1.613 69 M HN -0.284 nan 8.290 nan 0.000 0.450 70 F N 3.307 123.274 119.950 0.028 0.000 2.495 70 F HA 0.567 5.095 4.527 0.001 0.000 0.365 70 F C -0.996 174.829 175.800 0.041 0.000 1.090 70 F CA 0.151 58.175 58.000 0.039 0.000 1.235 70 F CB 0.854 39.887 39.000 0.056 0.000 1.119 70 F HN 0.450 nan 8.300 nan 0.000 0.562 71 V N 7.108 126.897 119.914 -0.208 0.000 2.444 71 V HA 0.392 4.513 4.120 0.001 0.000 0.294 71 V C -0.828 175.193 176.094 -0.123 0.000 1.022 71 V CA -0.829 61.429 62.300 -0.070 0.000 0.850 71 V CB 1.586 33.379 31.823 -0.050 0.000 0.992 71 V HN 0.529 nan 8.190 nan 0.000 0.426 72 V N 6.129 126.082 119.914 0.064 0.000 2.384 72 V HA 0.608 4.729 4.120 0.001 0.000 0.287 72 V C -0.083 176.183 176.094 0.286 0.000 1.020 72 V CA -0.655 61.705 62.300 0.098 0.000 0.850 72 V CB 1.714 33.556 31.823 0.031 0.000 0.987 72 V HN 0.833 nan 8.190 nan 0.000 0.436 73 R N 2.567 123.187 120.500 0.200 0.000 2.538 73 R HA 0.726 5.066 4.340 0.001 0.000 0.292 73 R C -0.553 175.869 176.300 0.202 0.000 1.008 73 R CA -0.437 55.792 56.100 0.214 0.000 0.896 73 R CB 2.449 32.807 30.300 0.097 0.000 1.187 73 R HN 0.904 nan 8.270 nan 0.000 0.440 74 T N -1.221 113.487 114.554 0.256 0.000 2.901 74 T HA 0.666 5.016 4.350 0.001 0.000 0.293 74 T C -0.167 174.611 174.700 0.130 0.000 1.084 74 T CA -0.985 61.229 62.100 0.189 0.000 1.008 74 T CB 1.805 70.822 68.868 0.248 0.000 1.170 74 T HN 0.529 nan 8.240 nan 0.000 0.509 75 A N 0.298 123.173 122.820 0.092 0.000 2.522 75 A HA 0.532 4.853 4.320 0.001 0.000 0.256 75 A C 1.642 179.245 177.584 0.032 0.000 1.086 75 A CA 0.356 52.430 52.037 0.063 0.000 0.763 75 A CB -1.502 17.528 19.000 0.050 0.000 1.024 75 A HN 2.446 nan 8.150 nan 0.000 0.502 76 G N 3.291 112.088 108.800 -0.005 0.000 2.179 76 G HA2 -0.174 3.786 3.960 0.001 0.000 0.257 76 G HA3 -0.174 3.786 3.960 0.001 0.000 0.257 76 G C 0.327 174.965 174.900 -0.436 0.000 1.010 76 G CA 1.046 46.053 45.100 -0.155 0.000 0.736 76 G HN 2.939 nan 8.290 nan 0.000 0.513 77 H N -3.746 115.322 119.070 -0.003 0.000 2.445 77 H HA -0.027 4.530 4.556 0.001 0.000 0.322 77 H C 0.472 175.757 175.328 -0.072 0.000 1.053 77 H CA 1.159 57.008 56.048 -0.331 0.000 1.109 77 H CB -2.593 26.623 29.762 -0.910 0.000 1.546 77 H HN 1.709 nan 8.280 nan 0.000 0.397 78 V N -1.713 118.327 119.914 0.210 0.000 2.785 78 V HA 0.560 4.681 4.120 0.001 0.000 0.300 78 V C 0.972 177.315 176.094 0.415 0.000 1.062 78 V CA -0.907 61.568 62.300 0.291 0.000 1.029 78 V CB 1.546 33.482 31.823 0.188 0.000 1.024 78 V HN 0.403 nan 8.190 nan 0.000 0.477 79 I N 3.904 124.665 120.570 0.318 0.000 2.359 79 I HA 0.574 4.745 4.170 0.001 0.000 0.294 79 I C -0.340 175.854 176.117 0.128 0.000 0.987 79 I CA -0.162 61.272 61.300 0.223 0.000 1.225 79 I CB 1.544 39.655 38.000 0.184 0.000 1.366 79 I HN 1.041 nan 8.210 nan 0.000 0.466 80 D N 2.281 122.728 120.400 0.078 0.000 2.758 80 D HA 0.228 4.869 4.640 0.001 0.000 0.279 80 D C 0.687 177.000 176.300 0.022 0.000 1.111 80 D CA -0.500 53.533 54.000 0.055 0.000 1.109 80 D CB 0.710 41.546 40.800 0.060 0.000 1.428 80 D HN 0.346 nan 8.370 nan 0.000 0.586 81 S N -1.071 114.641 115.700 0.020 0.000 2.453 81 S HA 0.014 4.484 4.470 0.001 0.000 0.231 81 S C 1.896 176.494 174.600 -0.003 0.000 1.005 81 S CA 0.839 59.044 58.200 0.008 0.000 0.949 81 S CB -0.758 62.450 63.200 0.014 0.000 0.774 81 S HN 0.647 nan 8.310 nan 0.000 0.510 82 A N 1.376 124.194 122.820 -0.004 0.000 1.929 82 A HA 0.195 4.516 4.320 0.001 0.000 0.216 82 A C 2.345 179.911 177.584 -0.030 0.000 1.176 82 A CA 1.226 53.255 52.037 -0.013 0.000 0.628 82 A CB -0.960 18.032 19.000 -0.013 0.000 0.816 82 A HN 0.423 nan 8.150 nan 0.000 0.444 83 V N -0.224 119.659 119.914 -0.052 0.000 2.295 83 V HA -0.227 3.894 4.120 0.001 0.000 0.246 83 V C 2.486 178.475 176.094 -0.175 0.000 1.049 83 V CA 2.001 64.212 62.300 -0.147 0.000 1.024 83 V CB -0.695 31.008 31.823 -0.201 0.000 0.648 83 V HN 0.543 nan 8.190 nan 0.000 0.447 84 L N 1.134 122.289 121.223 -0.114 0.000 2.046 84 L HA -0.049 4.292 4.340 0.001 0.000 0.208 84 L C 2.401 179.246 176.870 -0.042 0.000 1.077 84 L CA 2.391 57.179 54.840 -0.087 0.000 0.747 84 L CB -1.463 40.570 42.059 -0.043 0.000 0.896 84 L HN 0.314 nan 8.230 nan 0.000 0.432 85 G N -2.018 106.774 108.800 -0.014 0.000 2.422 85 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 85 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 85 G C 1.600 176.540 174.900 0.065 0.000 1.146 85 G CA 0.917 46.030 45.100 0.022 0.000 0.769 85 G HN 0.476 nan 8.290 nan 0.000 0.547 86 S N 0.665 116.403 115.700 0.063 0.000 2.359 86 S HA -0.083 4.387 4.470 0.001 0.000 0.224 86 S C 2.261 177.008 174.600 0.244 0.000 1.035 86 S CA 1.118 59.431 58.200 0.190 0.000 1.018 86 S CB -0.247 63.029 63.200 0.126 0.000 0.876 86 S HN 0.388 nan 8.310 nan 0.000 0.448 87 I N 1.560 122.171 120.570 0.069 0.000 2.315 87 I HA -0.156 4.015 4.170 0.001 0.000 0.248 87 I C 2.499 178.586 176.117 -0.050 0.000 1.117 87 I CA 1.141 62.446 61.300 0.007 0.000 1.404 87 I CB -0.376 37.572 38.000 -0.087 0.000 1.071 87 I HN 0.304 nan 8.210 nan 0.000 0.419 88 E N -0.012 120.173 120.200 -0.025 0.000 2.150 88 E HA -0.260 4.090 4.350 0.001 0.000 0.193 88 E C 2.026 178.591 176.600 -0.057 0.000 0.985 88 E CA 1.234 57.610 56.400 -0.040 0.000 0.814 88 E CB -0.193 29.497 29.700 -0.017 0.000 0.752 88 E HN 0.532 nan 8.360 nan 0.000 0.466 89 Y N 1.477 121.695 120.300 -0.136 0.000 2.097 89 Y HA -0.271 4.280 4.550 0.001 0.000 0.282 89 Y C 2.327 178.024 175.900 -0.339 0.000 1.152 89 Y CA 1.754 59.750 58.100 -0.173 0.000 1.136 89 Y CB -0.356 38.053 38.460 -0.086 0.000 0.975 89 Y HN -0.013 nan 8.280 nan 0.000 0.498 90 A N -0.657 121.856 122.820 -0.511 0.000 1.902 90 A HA -0.162 4.159 4.320 0.001 0.000 0.217 90 A C 2.309 179.652 177.584 -0.401 0.000 1.181 90 A CA 2.074 53.673 52.037 -0.730 0.000 0.623 90 A CB -1.310 17.084 19.000 -1.010 0.000 0.818 90 A HN 0.373 nan 8.150 nan 0.000 0.443 91 V N 0.182 119.932 119.914 -0.274 0.000 2.379 91 V HA -0.182 3.939 4.120 0.001 0.000 0.245 91 V C 2.905 178.892 176.094 -0.178 0.000 1.044 91 V CA 2.401 64.595 62.300 -0.176 0.000 1.036 91 V CB -0.987 30.767 31.823 -0.115 0.000 0.664 91 V HN 0.847 nan 8.190 nan 0.000 0.453 92 T N -3.512 110.919 114.554 -0.206 0.000 3.039 92 T HA 0.060 4.411 4.350 0.001 0.000 0.250 92 T C 1.584 176.143 174.700 -0.235 0.000 1.052 92 T CA 1.097 63.091 62.100 -0.176 0.000 1.125 92 T CB 0.441 69.231 68.868 -0.130 0.000 0.908 92 T HN 0.204 nan 8.240 nan 0.000 0.473 93 V N 0.883 120.555 119.914 -0.404 0.000 2.788 93 V HA 0.342 4.462 4.120 0.001 0.000 0.241 93 V C 2.343 178.210 176.094 -0.378 0.000 1.083 93 V CA 0.532 62.550 62.300 -0.471 0.000 1.103 93 V CB -0.281 31.002 31.823 -0.900 0.000 0.800 93 V HN 0.360 nan 8.190 nan 0.000 0.476 94 L N -0.029 120.939 121.223 -0.425 0.000 2.558 94 L HA 0.232 4.573 4.340 0.001 0.000 0.225 94 L C 0.491 177.264 176.870 -0.162 0.000 1.128 94 L CA 0.331 55.023 54.840 -0.248 0.000 0.868 94 L CB -0.754 41.156 42.059 -0.248 0.000 1.006 94 L HN 0.481 nan 8.230 nan 0.000 0.454 95 N N -0.095 118.499 118.700 -0.176 0.000 2.727 95 N HA -0.161 4.580 4.740 0.001 0.000 0.249 95 N C 0.060 175.517 175.510 -0.089 0.000 1.048 95 N CA 0.353 53.334 53.050 -0.115 0.000 0.714 95 N CB -1.256 37.185 38.487 -0.076 0.000 0.959 95 N HN 0.293 nan 8.380 nan 0.000 0.544 96 V N -1.680 118.168 119.914 -0.109 0.000 2.655 96 V HA 0.249 4.369 4.120 0.001 0.000 0.300 96 V C -0.868 175.199 176.094 -0.044 0.000 1.044 96 V CA -0.782 61.479 62.300 -0.065 0.000 1.095 96 V CB 1.215 32.999 31.823 -0.064 0.000 0.952 96 V HN 0.051 nan 8.190 nan 0.000 0.485 97 P HA 0.230 nan 4.420 nan 0.000 0.255 97 P C -0.337 176.962 177.300 -0.002 0.000 1.248 97 P CA 0.169 63.263 63.100 -0.010 0.000 0.807 97 P CB 0.354 32.056 31.700 0.003 0.000 1.150 98 L N 0.264 121.488 121.223 0.002 0.000 2.470 98 L HA 0.466 4.807 4.340 0.001 0.000 0.268 98 L C -1.101 175.775 176.870 0.010 0.000 0.964 98 L CA -0.952 53.894 54.840 0.010 0.000 0.839 98 L CB 2.011 44.095 42.059 0.042 0.000 1.276 98 L HN -0.271 nan 8.230 nan 0.000 0.403 99 I N 5.413 125.984 120.570 0.003 0.000 2.339 99 I HA 0.448 4.619 4.170 0.001 0.000 0.290 99 I C -0.651 175.474 176.117 0.013 0.000 0.994 99 I CA -0.858 60.457 61.300 0.025 0.000 1.191 99 I CB 1.725 39.742 38.000 0.028 0.000 1.343 99 I HN 0.213 nan 8.210 nan 0.000 0.458 100 V N 7.434 127.371 119.914 0.039 0.000 2.347 100 V HA 0.256 4.377 4.120 0.001 0.000 0.280 100 V C 0.150 176.275 176.094 0.052 0.000 1.021 100 V CA -0.717 61.600 62.300 0.028 0.000 0.847 100 V CB 1.581 33.429 31.823 0.041 0.000 0.990 100 V HN 0.385 nan 8.190 nan 0.000 0.444 101 V N 6.676 126.583 119.914 -0.011 0.000 2.432 101 V HA 0.310 4.430 4.120 0.001 0.000 0.271 101 V C -0.127 175.864 176.094 -0.171 0.000 1.046 101 V CA -0.284 61.934 62.300 -0.136 0.000 0.945 101 V CB 1.341 33.036 31.823 -0.213 0.000 0.992 101 V HN 0.635 nan 8.190 nan 0.000 0.471 102 L N 6.395 127.497 121.223 -0.201 0.000 2.324 102 L HA 0.807 5.148 4.340 0.001 0.000 0.274 102 L C 0.460 177.343 176.870 0.022 0.000 1.012 102 L CA 0.382 55.222 54.840 0.001 0.000 0.859 102 L CB 0.819 42.960 42.059 0.137 0.000 1.224 102 L HN 0.633 nan 8.230 nan 0.000 0.429 103 G N 2.574 111.431 108.800 0.095 0.000 2.568 103 G HA2 0.635 4.596 3.960 0.001 0.000 0.293 103 G HA3 0.635 4.596 3.960 0.001 0.000 0.293 103 G C -1.184 173.939 174.900 0.373 0.000 1.347 103 G CA -0.130 45.153 45.100 0.305 0.000 1.039 103 G HN 0.926 nan 8.290 nan 0.000 0.523 104 H N -2.621 116.576 119.070 0.212 0.000 2.967 104 H HA 0.448 5.005 4.556 0.001 0.000 0.318 104 H C -1.275 174.141 175.328 0.147 0.000 1.375 104 H CA -0.955 55.218 56.048 0.208 0.000 1.132 104 H CB 1.000 30.931 29.762 0.283 0.000 1.848 104 H HN 0.536 nan 8.280 nan 0.000 0.524 105 D N 0.387 120.822 120.400 0.059 0.000 2.329 105 D HA 0.239 4.879 4.640 0.001 0.000 0.246 105 D C 0.253 176.552 176.300 -0.000 0.000 1.111 105 D CA 0.320 54.309 54.000 -0.017 0.000 0.941 105 D CB 1.449 42.264 40.800 0.024 0.000 1.169 105 D HN 0.898 nan 8.370 nan 0.000 0.441 106 S N 0.157 115.842 115.700 -0.025 0.000 3.749 106 S HA -0.220 4.251 4.470 0.001 0.000 0.348 106 S C -0.152 174.462 174.600 0.024 0.000 1.045 106 S CA 0.207 58.423 58.200 0.027 0.000 1.051 106 S CB -1.989 61.263 63.200 0.087 0.000 0.898 106 S HN 0.783 nan 8.310 nan 0.000 0.472 107 C N 1.893 121.091 119.300 -0.170 0.000 2.464 107 C HA 0.625 5.085 4.460 0.001 0.000 0.370 107 C C 2.159 177.133 174.990 -0.027 0.000 1.267 107 C CA 0.176 59.094 59.018 -0.166 0.000 1.781 107 C CB -0.547 26.971 27.740 -0.369 0.000 2.431 107 C HN 0.881 nan 8.230 nan 0.000 0.556 108 G N 3.948 112.778 108.800 0.049 0.000 2.443 108 G HA2 -0.019 3.942 3.960 0.001 0.000 0.219 108 G HA3 -0.019 3.942 3.960 0.001 0.000 0.219 108 G C 1.555 176.443 174.900 -0.020 0.000 1.131 108 G CA 0.920 46.031 45.100 0.019 0.000 0.775 108 G HN 1.017 nan 8.290 nan 0.000 0.547 109 A N 0.222 123.023 122.820 -0.032 0.000 1.897 109 A HA 0.149 4.470 4.320 0.001 0.000 0.215 109 A C 2.557 180.052 177.584 -0.148 0.000 1.181 109 A CA 1.552 53.541 52.037 -0.079 0.000 0.620 109 A CB -0.517 18.434 19.000 -0.082 0.000 0.821 109 A HN 0.209 nan 8.150 nan 0.000 0.443 110 V N 1.253 121.065 119.914 -0.170 0.000 2.343 110 V HA -0.254 3.866 4.120 0.001 0.000 0.247 110 V C 2.258 178.269 176.094 -0.139 0.000 1.051 110 V CA 2.066 64.253 62.300 -0.190 0.000 1.036 110 V CB -0.972 30.768 31.823 -0.138 0.000 0.654 110 V HN 0.546 nan 8.190 nan 0.000 0.451 111 N N 0.777 119.422 118.700 -0.091 0.000 2.120 111 N HA -0.121 4.620 4.740 0.001 0.000 0.188 111 N C 1.931 177.392 175.510 -0.083 0.000 1.024 111 N CA 1.699 54.705 53.050 -0.072 0.000 0.852 111 N CB -0.524 37.942 38.487 -0.036 0.000 1.003 111 N HN 0.491 nan 8.380 nan 0.000 0.424 112 A N 1.016 123.791 122.820 -0.076 0.000 1.933 112 A HA 0.016 4.336 4.320 0.001 0.000 0.218 112 A C 2.361 179.889 177.584 -0.094 0.000 1.175 112 A CA 1.915 53.910 52.037 -0.070 0.000 0.628 112 A CB -0.720 18.249 19.000 -0.052 0.000 0.814 112 A HN 0.330 nan 8.150 nan 0.000 0.444 113 A N -0.400 122.343 122.820 -0.128 0.000 1.930 113 A HA 0.039 4.360 4.320 0.001 0.000 0.217 113 A C 2.153 179.629 177.584 -0.180 0.000 1.175 113 A CA 1.317 53.263 52.037 -0.151 0.000 0.627 113 A CB -0.535 18.351 19.000 -0.191 0.000 0.815 113 A HN 0.461 nan 8.150 nan 0.000 0.443 114 L N -0.648 120.448 121.223 -0.211 0.000 1.989 114 L HA -0.232 4.109 4.340 0.001 0.000 0.211 114 L C 3.120 179.901 176.870 -0.149 0.000 1.071 114 L CA 1.284 55.981 54.840 -0.237 0.000 0.749 114 L CB -0.545 41.374 42.059 -0.233 0.000 0.890 114 L HN 0.428 nan 8.230 nan 0.000 0.431 115 A N -0.249 122.508 122.820 -0.105 0.000 1.940 115 A HA -0.189 4.132 4.320 0.001 0.000 0.219 115 A C 2.494 180.038 177.584 -0.067 0.000 1.176 115 A CA 1.779 53.773 52.037 -0.072 0.000 0.631 115 A CB -0.709 18.259 19.000 -0.054 0.000 0.814 115 A HN 0.440 nan 8.150 nan 0.000 0.446 116 A N -0.130 122.644 122.820 -0.076 0.000 1.877 116 A HA -0.061 4.260 4.320 0.001 0.000 0.216 116 A C 2.122 179.666 177.584 -0.066 0.000 1.186 116 A CA 1.569 53.567 52.037 -0.064 0.000 0.620 116 A CB -0.551 18.410 19.000 -0.065 0.000 0.822 116 A HN 0.483 nan 8.150 nan 0.000 0.443 117 I N -0.050 120.467 120.570 -0.088 0.000 2.286 117 I HA -0.201 3.970 4.170 0.001 0.000 0.245 117 I C 2.070 178.146 176.117 -0.068 0.000 1.104 117 I CA 1.036 62.286 61.300 -0.084 0.000 1.397 117 I CB -0.341 37.589 38.000 -0.117 0.000 1.072 117 I HN 0.272 nan 8.210 nan 0.000 0.417 118 N N 0.545 119.199 118.700 -0.076 0.000 2.171 118 N HA -0.123 4.618 4.740 0.001 0.000 0.184 118 N C 1.029 176.517 175.510 -0.038 0.000 1.021 118 N CA 1.308 54.326 53.050 -0.053 0.000 0.854 118 N CB -0.158 38.296 38.487 -0.054 0.000 0.994 118 N HN 0.355 nan 8.380 nan 0.000 0.426 119 D N -1.478 118.899 120.400 -0.039 0.000 2.474 119 D HA 0.180 4.821 4.640 0.001 0.000 0.213 119 D C 0.874 177.158 176.300 -0.027 0.000 1.120 119 D CA 0.331 54.313 54.000 -0.029 0.000 0.836 119 D CB 0.593 41.377 40.800 -0.028 0.000 1.019 119 D HN 0.227 nan 8.370 nan 0.000 0.507 120 G N 1.767 110.548 108.800 -0.032 0.000 2.179 120 G HA2 -0.281 3.680 3.960 0.001 0.000 0.257 120 G HA3 -0.281 3.680 3.960 0.001 0.000 0.257 120 G C 0.340 175.223 174.900 -0.028 0.000 1.010 120 G CA 0.612 45.695 45.100 -0.029 0.000 0.736 120 G HN 0.256 nan 8.290 nan 0.000 0.513 121 T N 1.013 115.548 114.554 -0.031 0.000 2.743 121 T HA 0.529 4.880 4.350 0.001 0.000 0.290 121 T C 0.447 175.128 174.700 -0.031 0.000 0.908 121 T CA 0.206 62.289 62.100 -0.028 0.000 1.092 121 T CB 1.066 69.917 68.868 -0.028 0.000 0.882 121 T HN 0.343 nan 8.240 nan 0.000 0.531 122 L N 5.954 127.161 121.223 -0.027 0.000 2.346 122 L HA 0.549 4.890 4.340 0.001 0.000 0.274 122 L C -1.625 175.231 176.870 -0.023 0.000 1.007 122 L CA -2.076 52.746 54.840 -0.028 0.000 0.818 122 L CB 1.859 43.901 42.059 -0.029 0.000 1.284 122 L HN 0.456 nan 8.230 nan 0.000 0.424 123 P HA 0.401 nan 4.420 nan 0.000 0.279 123 P C -0.425 176.864 177.300 -0.018 0.000 1.276 123 P CA -0.332 62.760 63.100 -0.015 0.000 0.801 123 P CB 1.139 32.834 31.700 -0.008 0.000 1.127 124 G N -2.230 106.562 108.800 -0.014 0.000 2.753 124 G HA2 0.558 4.519 3.960 0.001 0.000 0.285 124 G HA3 0.558 4.519 3.960 0.001 0.000 0.285 124 G C 0.218 175.104 174.900 -0.024 0.000 1.344 124 G CA -0.241 44.844 45.100 -0.025 0.000 1.050 124 G HN 0.794 nan 8.290 nan 0.000 0.532 125 G N -0.773 107.997 108.800 -0.051 0.000 2.594 125 G HA2 -0.337 3.623 3.960 0.001 0.000 0.297 125 G HA3 -0.337 3.623 3.960 0.001 0.000 0.297 125 G C 0.751 175.571 174.900 -0.134 0.000 1.273 125 G CA 1.140 46.199 45.100 -0.068 0.000 0.974 125 G HN 0.757 nan 8.290 nan 0.000 0.552 126 Y N 0.070 120.372 120.300 0.004 0.000 2.544 126 Y HA 0.160 4.711 4.550 0.001 0.000 0.286 126 Y C 2.930 178.834 175.900 0.006 0.000 1.141 126 Y CA 0.893 58.997 58.100 0.006 0.000 1.299 126 Y CB -0.039 38.427 38.460 0.009 0.000 1.030 126 Y HN 0.256 nan 8.280 nan 0.000 0.543 127 V N 0.259 120.249 119.914 0.127 0.000 2.392 127 V HA -0.333 3.788 4.120 0.001 0.000 0.249 127 V C 2.474 178.589 176.094 0.036 0.000 1.059 127 V CA 2.073 64.416 62.300 0.072 0.000 1.051 127 V CB -0.547 31.303 31.823 0.045 0.000 0.658 127 V HN 0.353 nan 8.190 nan 0.000 0.455 128 R N 0.354 120.858 120.500 0.007 0.000 2.105 128 R HA -0.219 4.122 4.340 0.001 0.000 0.239 128 R C 1.909 178.208 176.300 -0.002 0.000 1.135 128 R CA 2.206 58.297 56.100 -0.015 0.000 0.967 128 R CB -0.333 29.940 30.300 -0.044 0.000 0.861 128 R HN 0.547 nan 8.270 nan 0.000 0.442 129 D N -0.314 120.097 120.400 0.018 0.000 2.144 129 D HA -0.142 4.499 4.640 0.001 0.000 0.199 129 D C 1.863 178.199 176.300 0.060 0.000 0.984 129 D CA 1.264 55.293 54.000 0.049 0.000 0.834 129 D CB -0.032 40.838 40.800 0.116 0.000 0.955 129 D HN 0.055 nan 8.370 nan 0.000 0.465 130 V N 0.284 120.236 119.914 0.065 0.000 2.295 130 V HA -0.211 3.909 4.120 0.001 0.000 0.246 130 V C 2.471 178.571 176.094 0.010 0.000 1.049 130 V CA 1.149 63.478 62.300 0.049 0.000 1.024 130 V CB -0.465 31.387 31.823 0.047 0.000 0.648 130 V HN 0.114 nan 8.190 nan 0.000 0.447 131 V N -0.353 119.557 119.914 -0.008 0.000 2.407 131 V HA -0.263 3.858 4.120 0.001 0.000 0.248 131 V C 2.390 178.462 176.094 -0.036 0.000 1.055 131 V CA 1.934 64.210 62.300 -0.040 0.000 1.049 131 V CB -0.687 31.111 31.823 -0.041 0.000 0.662 131 V HN 0.602 nan 8.190 nan 0.000 0.455 132 E N -0.114 120.078 120.200 -0.013 0.000 2.130 132 E HA -0.254 4.097 4.350 0.001 0.000 0.196 132 E C 2.443 179.049 176.600 0.009 0.000 0.998 132 E CA 1.390 57.788 56.400 -0.005 0.000 0.806 132 E CB -0.132 29.572 29.700 0.005 0.000 0.738 132 E HN 0.527 nan 8.360 nan 0.000 0.459 133 R N -0.329 120.187 120.500 0.027 0.000 2.200 133 R HA 0.004 4.344 4.340 0.001 0.000 0.208 133 R C 2.079 178.421 176.300 0.069 0.000 1.033 133 R CA 0.372 56.510 56.100 0.064 0.000 1.000 133 R CB 0.362 30.720 30.300 0.096 0.000 0.906 133 R HN 0.041 nan 8.270 nan 0.000 0.462 134 V N 0.277 120.174 119.914 -0.027 0.000 2.878 134 V HA -0.018 4.103 4.120 0.001 0.000 0.250 134 V C 2.248 178.270 176.094 -0.120 0.000 1.075 134 V CA 1.395 63.589 62.300 -0.176 0.000 1.096 134 V CB -0.031 31.569 31.823 -0.371 0.000 0.724 134 V HN 0.296 nan 8.190 nan 0.000 0.467 135 A N 1.032 123.808 122.820 -0.074 0.000 1.908 135 A HA -0.130 4.190 4.320 0.001 0.000 0.218 135 A C 0.497 178.065 177.584 -0.027 0.000 1.181 135 A CA 2.058 54.054 52.037 -0.070 0.000 0.627 135 A CB -1.815 17.154 19.000 -0.053 0.000 0.818 135 A HN 0.527 nan 8.150 nan 0.000 0.445 136 P HA -0.103 nan 4.420 nan 0.000 0.216 136 P C 1.659 179.011 177.300 0.086 0.000 1.150 136 P CA 1.757 64.887 63.100 0.050 0.000 0.837 136 P CB -0.147 31.593 31.700 0.066 0.000 0.786 137 S N -0.654 115.118 115.700 0.121 0.000 2.370 137 S HA -0.121 4.350 4.470 0.001 0.000 0.226 137 S C 1.994 176.703 174.600 0.183 0.000 1.033 137 S CA 1.346 59.662 58.200 0.193 0.000 1.011 137 S CB -1.293 62.097 63.200 0.316 0.000 0.852 137 S HN -0.010 nan 8.310 nan 0.000 0.457 138 V N 1.820 121.769 119.914 0.058 0.000 2.453 138 V HA -0.067 4.053 4.120 0.001 0.000 0.247 138 V C 2.093 178.209 176.094 0.037 0.000 1.048 138 V CA 1.263 63.531 62.300 -0.052 0.000 1.049 138 V CB -0.664 30.950 31.823 -0.349 0.000 0.672 138 V HN 0.410 nan 8.190 nan 0.000 0.457 139 L N -0.888 120.354 121.223 0.032 0.000 2.109 139 L HA -0.117 4.224 4.340 0.001 0.000 0.207 139 L C 2.318 179.245 176.870 0.094 0.000 1.086 139 L CA 1.334 56.203 54.840 0.048 0.000 0.760 139 L CB -0.409 41.665 42.059 0.026 0.000 0.910 139 L HN 0.289 nan 8.230 nan 0.000 0.437 140 L N -0.739 120.552 121.223 0.114 0.000 2.109 140 L HA -0.049 4.292 4.340 0.001 0.000 0.207 140 L C 2.648 179.597 176.870 0.132 0.000 1.086 140 L CA 1.108 56.016 54.840 0.113 0.000 0.760 140 L CB -0.943 41.186 42.059 0.118 0.000 0.910 140 L HN 0.274 nan 8.230 nan 0.000 0.437 141 G N -0.374 108.552 108.800 0.210 0.000 2.418 141 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 141 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 141 G C 1.728 176.755 174.900 0.211 0.000 1.158 141 G CA 0.502 45.726 45.100 0.206 0.000 0.771 141 G HN 0.192 nan 8.290 nan 0.000 0.545 142 R N 0.022 120.726 120.500 0.340 0.000 2.083 142 R HA -0.039 4.302 4.340 0.001 0.000 0.237 142 R C 2.647 179.017 176.300 0.117 0.000 1.137 142 R CA 1.576 57.823 56.100 0.245 0.000 0.951 142 R CB -0.274 30.134 30.300 0.180 0.000 0.851 142 R HN 0.316 nan 8.270 nan 0.000 0.434 143 R N 0.185 120.740 120.500 0.092 0.000 2.127 143 R HA -0.136 4.205 4.340 0.001 0.000 0.238 143 R C 0.593 176.916 176.300 0.038 0.000 1.134 143 R CA 1.936 58.070 56.100 0.056 0.000 0.975 143 R CB -0.033 30.297 30.300 0.050 0.000 0.865 143 R HN 0.189 nan 8.270 nan 0.000 0.447 144 D N -0.950 119.471 120.400 0.034 0.000 2.336 144 D HA 0.101 4.742 4.640 0.001 0.000 0.229 144 D C 0.702 176.993 176.300 -0.015 0.000 1.061 144 D CA 0.984 54.986 54.000 0.003 0.000 0.875 144 D CB 0.549 41.343 40.800 -0.010 0.000 0.904 144 D HN 0.523 nan 8.370 nan 0.000 0.525 145 G N 0.616 109.416 108.800 0.001 0.000 2.137 145 G HA2 -0.274 3.687 3.960 0.001 0.000 0.237 145 G HA3 -0.274 3.687 3.960 0.001 0.000 0.237 145 G C 0.258 175.122 174.900 -0.059 0.000 1.002 145 G CA -0.200 44.892 45.100 -0.013 0.000 0.702 145 G HN 0.328 nan 8.290 nan 0.000 0.515 146 L N 0.666 121.818 121.223 -0.118 0.000 2.426 146 L HA 0.442 4.782 4.340 0.001 0.000 0.271 146 L C 1.612 178.316 176.870 -0.277 0.000 1.169 146 L CA 0.591 55.237 54.840 -0.323 0.000 0.836 146 L CB 1.241 42.913 42.059 -0.646 0.000 1.112 146 L HN 0.407 nan 8.230 nan 0.000 0.465 147 S N 0.947 116.489 115.700 -0.263 0.000 2.631 147 S HA 0.202 4.672 4.470 0.001 0.000 0.246 147 S C 0.648 175.270 174.600 0.037 0.000 1.068 147 S CA -0.612 57.577 58.200 -0.018 0.000 0.995 147 S CB 0.454 63.662 63.200 0.014 0.000 0.944 147 S HN 0.574 nan 8.310 nan 0.000 0.529 148 R N 1.008 121.429 120.500 -0.131 0.000 2.428 148 R HA 0.551 4.892 4.340 0.001 0.000 0.294 148 R C 0.983 177.318 176.300 0.058 0.000 1.000 148 R CA -0.289 55.803 56.100 -0.013 0.000 0.960 148 R CB 1.283 31.556 30.300 -0.046 0.000 1.076 148 R HN -0.010 nan 8.270 nan 0.000 0.475 149 V N 2.423 122.444 119.914 0.177 0.000 2.278 149 V HA -0.364 3.757 4.120 0.001 0.000 0.251 149 V C 2.112 178.287 176.094 0.134 0.000 1.062 149 V CA 2.450 64.883 62.300 0.221 0.000 1.038 149 V CB -0.616 31.274 31.823 0.113 0.000 0.646 149 V HN 0.940 nan 8.190 nan 0.000 0.447 150 D N -0.185 120.243 120.400 0.047 0.000 2.178 150 D HA -0.241 4.400 4.640 0.001 0.000 0.201 150 D C 1.758 178.050 176.300 -0.013 0.000 0.980 150 D CA 1.524 55.535 54.000 0.018 0.000 0.842 150 D CB -0.237 40.564 40.800 0.003 0.000 0.948 150 D HN 0.624 nan 8.370 nan 0.000 0.472 151 E N -0.180 119.960 120.200 -0.101 0.000 2.077 151 E HA -0.120 4.231 4.350 0.001 0.000 0.193 151 E C 2.019 178.509 176.600 -0.184 0.000 0.989 151 E CA 0.875 57.152 56.400 -0.204 0.000 0.800 151 E CB -0.254 29.220 29.700 -0.376 0.000 0.746 151 E HN 0.298 nan 8.360 nan 0.000 0.452 152 F N 1.577 121.537 119.950 0.018 0.000 2.186 152 F HA -0.106 4.422 4.527 0.001 0.000 0.299 152 F C 2.199 178.034 175.800 0.058 0.000 1.090 152 F CA 1.079 59.095 58.000 0.028 0.000 1.307 152 F CB -0.384 38.615 39.000 -0.001 0.000 1.019 152 F HN -0.020 nan 8.300 nan 0.000 0.489 153 E N -0.227 120.099 120.200 0.209 0.000 2.077 153 E HA -0.285 4.066 4.350 0.001 0.000 0.193 153 E C 2.166 178.875 176.600 0.183 0.000 0.989 153 E CA 1.358 57.855 56.400 0.162 0.000 0.800 153 E CB -0.291 29.451 29.700 0.071 0.000 0.746 153 E HN 0.499 nan 8.360 nan 0.000 0.452 154 Q N 0.767 120.640 119.800 0.122 0.000 2.083 154 Q HA -0.189 4.151 4.340 0.001 0.000 0.198 154 Q C 2.212 178.292 176.000 0.133 0.000 0.969 154 Q CA 1.097 56.962 55.803 0.103 0.000 0.838 154 Q CB 0.072 28.836 28.738 0.045 0.000 0.900 154 Q HN -0.058 nan 8.270 nan 0.000 0.436 155 R N -0.257 120.323 120.500 0.133 0.000 2.096 155 R HA -0.195 4.145 4.340 0.001 0.000 0.235 155 R C 2.034 178.500 176.300 0.276 0.000 1.127 155 R CA 2.172 58.375 56.100 0.172 0.000 0.968 155 R CB -0.805 29.581 30.300 0.144 0.000 0.861 155 R HN 0.459 nan 8.270 nan 0.000 0.440 156 H N -0.485 118.693 119.070 0.180 0.000 2.353 156 H HA -0.031 4.526 4.556 0.001 0.000 0.300 156 H C 1.751 177.226 175.328 0.245 0.000 1.090 156 H CA 2.000 58.158 56.048 0.183 0.000 1.327 156 H CB -0.233 29.604 29.762 0.125 0.000 1.383 156 H HN 0.052 nan 8.280 nan 0.000 0.508 157 V N 0.355 120.359 119.914 0.150 0.000 2.255 157 V HA -0.327 3.794 4.120 0.001 0.000 0.247 157 V C 2.393 178.481 176.094 -0.010 0.000 1.051 157 V CA 2.443 64.737 62.300 -0.009 0.000 1.018 157 V CB -0.902 30.929 31.823 0.013 0.000 0.641 157 V HN 0.649 nan 8.190 nan 0.000 0.445 158 H N 0.200 119.268 119.070 -0.003 0.000 2.353 158 H HA -0.187 4.370 4.556 0.001 0.000 0.298 158 H C 2.236 177.567 175.328 0.004 0.000 1.103 158 H CA 2.113 58.160 56.048 -0.003 0.000 1.293 158 H CB 0.008 29.777 29.762 0.012 0.000 1.372 158 H HN 0.338 nan 8.280 nan 0.000 0.501 159 E N -0.327 119.854 120.200 -0.031 0.000 2.150 159 E HA -0.095 4.255 4.350 0.001 0.000 0.193 159 E C 2.294 178.842 176.600 -0.086 0.000 0.985 159 E CA 1.364 57.730 56.400 -0.056 0.000 0.814 159 E CB -0.293 29.482 29.700 0.125 0.000 0.752 159 E HN 0.588 nan 8.360 nan 0.000 0.466 160 T N 1.054 115.548 114.554 -0.100 0.000 2.737 160 T HA -0.095 4.255 4.350 0.001 0.000 0.265 160 T C 2.168 176.847 174.700 -0.036 0.000 1.038 160 T CA 1.218 63.286 62.100 -0.053 0.000 1.144 160 T CB -0.276 68.532 68.868 -0.100 0.000 0.866 160 T HN -0.027 nan 8.240 nan 0.000 0.434 161 V N 1.955 121.808 119.914 -0.101 0.000 2.324 161 V HA -0.247 3.874 4.120 0.001 0.000 0.250 161 V C 2.893 178.915 176.094 -0.120 0.000 1.060 161 V CA 1.891 64.131 62.300 -0.100 0.000 1.042 161 V CB -1.254 30.494 31.823 -0.127 0.000 0.650 161 V HN 0.555 nan 8.190 nan 0.000 0.450 162 A N -0.442 122.256 122.820 -0.204 0.000 1.930 162 A HA -0.122 4.199 4.320 0.001 0.000 0.217 162 A C 2.166 179.708 177.584 -0.071 0.000 1.175 162 A CA 1.798 53.731 52.037 -0.173 0.000 0.627 162 A CB -0.477 18.373 19.000 -0.249 0.000 0.815 162 A HN 0.520 nan 8.150 nan 0.000 0.443 163 I N -0.375 120.172 120.570 -0.038 0.000 2.286 163 I HA -0.203 3.968 4.170 0.001 0.000 0.245 163 I C 2.330 178.453 176.117 0.010 0.000 1.104 163 I CA 0.765 62.068 61.300 0.005 0.000 1.397 163 I CB -0.267 37.756 38.000 0.039 0.000 1.072 163 I HN 0.276 nan 8.210 nan 0.000 0.417 164 L N -0.301 120.932 121.223 0.017 0.000 2.013 164 L HA -0.273 4.067 4.340 0.001 0.000 0.212 164 L C 2.731 179.597 176.870 -0.007 0.000 1.073 164 L CA 1.290 56.138 54.840 0.013 0.000 0.753 164 L CB -0.554 41.524 42.059 0.032 0.000 0.890 164 L HN 0.291 nan 8.230 nan 0.000 0.432 165 M N -0.578 119.010 119.600 -0.020 0.000 2.080 165 M HA -0.206 4.275 4.480 0.001 0.000 0.260 165 M C 2.508 178.797 176.300 -0.018 0.000 1.068 165 M CA 2.203 57.488 55.300 -0.025 0.000 1.109 165 M CB -1.347 31.230 32.600 -0.038 0.000 1.342 165 M HN 0.337 nan 8.290 nan 0.000 0.405 166 A N -0.224 122.587 122.820 -0.015 0.000 1.930 166 A HA -0.075 4.246 4.320 0.001 0.000 0.215 166 A C 2.297 179.879 177.584 -0.003 0.000 1.176 166 A CA 0.971 53.003 52.037 -0.007 0.000 0.632 166 A CB -0.374 18.624 19.000 -0.004 0.000 0.819 166 A HN 0.438 nan 8.150 nan 0.000 0.445 167 R N -0.568 119.932 120.500 -0.000 0.000 2.200 167 R HA 0.061 4.402 4.340 0.001 0.000 0.208 167 R C 0.320 176.618 176.300 -0.004 0.000 1.033 167 R CA 0.857 56.958 56.100 0.002 0.000 1.000 167 R CB -0.038 30.267 30.300 0.007 0.000 0.906 167 R HN 0.389 nan 8.270 nan 0.000 0.462 168 S N 0.548 116.243 115.700 -0.008 0.000 2.667 168 S HA 0.120 4.591 4.470 0.001 0.000 0.304 168 S C 0.909 175.500 174.600 -0.015 0.000 1.135 168 S CA -0.670 57.522 58.200 -0.013 0.000 1.125 168 S CB 1.313 64.502 63.200 -0.018 0.000 0.996 168 S HN 0.252 nan 8.310 nan 0.000 0.474 169 S N 4.498 120.190 115.700 -0.013 0.000 2.423 169 S HA -0.022 4.448 4.470 0.001 0.000 0.231 169 S C 2.075 176.663 174.600 -0.020 0.000 1.014 169 S CA 0.699 58.891 58.200 -0.015 0.000 0.965 169 S CB -0.563 62.630 63.200 -0.012 0.000 0.785 169 S HN 0.919 nan 8.310 nan 0.000 0.495 170 A N 2.258 125.065 122.820 -0.023 0.000 1.892 170 A HA -0.010 4.311 4.320 0.001 0.000 0.218 170 A C 2.205 179.768 177.584 -0.034 0.000 1.188 170 A CA 1.711 53.730 52.037 -0.031 0.000 0.631 170 A CB -0.825 18.154 19.000 -0.035 0.000 0.822 170 A HN 0.586 nan 8.150 nan 0.000 0.447 171 I N 0.149 120.701 120.570 -0.031 0.000 2.233 171 I HA -0.196 3.975 4.170 0.001 0.000 0.243 171 I C 2.885 178.986 176.117 -0.026 0.000 1.093 171 I CA 1.516 62.798 61.300 -0.030 0.000 1.380 171 I CB -0.234 37.750 38.000 -0.027 0.000 1.067 171 I HN 0.504 nan 8.210 nan 0.000 0.413 172 S N 0.131 115.817 115.700 -0.022 0.000 2.423 172 S HA -0.136 4.335 4.470 0.001 0.000 0.231 172 S C 1.714 176.302 174.600 -0.019 0.000 1.014 172 S CA 0.942 59.129 58.200 -0.021 0.000 0.965 172 S CB -0.401 62.787 63.200 -0.019 0.000 0.785 172 S HN 0.468 nan 8.310 nan 0.000 0.495 173 E N 0.876 121.064 120.200 -0.020 0.000 2.216 173 E HA 0.068 4.419 4.350 0.001 0.000 0.192 173 E C 2.349 178.937 176.600 -0.020 0.000 0.988 173 E CA 0.435 56.824 56.400 -0.018 0.000 0.834 173 E CB -0.011 29.678 29.700 -0.018 0.000 0.772 173 E HN 0.529 nan 8.360 nan 0.000 0.479 174 R N 0.251 120.737 120.500 -0.024 0.000 2.119 174 R HA 0.040 4.381 4.340 0.001 0.000 0.222 174 R C 2.228 178.517 176.300 -0.020 0.000 1.088 174 R CA 0.608 56.693 56.100 -0.024 0.000 0.984 174 R CB -0.012 30.269 30.300 -0.031 0.000 0.884 174 R HN 0.147 nan 8.270 nan 0.000 0.447 175 I N 0.491 121.050 120.570 -0.020 0.000 2.202 175 I HA -0.249 3.921 4.170 0.001 0.000 0.242 175 I C 2.494 178.603 176.117 -0.014 0.000 1.091 175 I CA 1.264 62.554 61.300 -0.016 0.000 1.368 175 I CB -0.368 37.620 38.000 -0.020 0.000 1.058 175 I HN 0.186 nan 8.210 nan 0.000 0.410 176 A N 0.719 123.531 122.820 -0.015 0.000 1.978 176 A HA -0.144 4.177 4.320 0.001 0.000 0.220 176 A C 2.322 179.900 177.584 -0.010 0.000 1.170 176 A CA 1.929 53.959 52.037 -0.012 0.000 0.636 176 A CB -1.264 17.728 19.000 -0.013 0.000 0.810 176 A HN 0.496 nan 8.150 nan 0.000 0.448 177 G N -2.157 106.636 108.800 -0.011 0.000 2.712 177 G HA2 0.333 4.294 3.960 0.001 0.000 0.212 177 G HA3 0.333 4.294 3.960 0.001 0.000 0.212 177 G C 1.216 176.111 174.900 -0.008 0.000 1.142 177 G CA 0.600 45.694 45.100 -0.010 0.000 0.789 177 G HN 1.664 nan 8.290 nan 0.000 0.535 178 G N -0.080 108.715 108.800 -0.007 0.000 2.143 178 G HA2 -0.286 3.674 3.960 0.001 0.000 0.249 178 G HA3 -0.286 3.674 3.960 0.001 0.000 0.249 178 G C 1.309 176.207 174.900 -0.003 0.000 0.981 178 G CA 1.180 46.278 45.100 -0.002 0.000 0.665 178 G HN 1.348 nan 8.290 nan 0.000 0.528 179 S N -1.533 114.162 115.700 -0.009 0.000 2.575 179 S HA 0.627 5.098 4.470 0.001 0.000 0.215 179 S C 0.383 174.975 174.600 -0.013 0.000 0.966 179 S CA 0.797 58.990 58.200 -0.011 0.000 0.911 179 S CB 0.670 63.859 63.200 -0.018 0.000 0.780 179 S HN 1.468 nan 8.310 nan 0.000 0.514 180 L N 0.843 122.059 121.223 -0.012 0.000 2.482 180 L HA 0.841 5.181 4.340 0.001 0.000 0.263 180 L C -1.039 175.825 176.870 -0.010 0.000 0.957 180 L CA -0.628 54.203 54.840 -0.015 0.000 0.836 180 L CB 1.634 43.678 42.059 -0.024 0.000 1.324 180 L HN 0.130 nan 8.230 nan 0.000 0.406 181 A N 4.891 127.705 122.820 -0.010 0.000 2.354 181 A HA 0.857 5.178 4.320 0.001 0.000 0.321 181 A C -1.294 176.273 177.584 -0.028 0.000 1.125 181 A CA -0.586 51.444 52.037 -0.012 0.000 0.799 181 A CB 1.335 20.328 19.000 -0.013 0.000 1.293 181 A HN 0.869 nan 8.150 nan 0.000 0.452 182 I N 1.159 121.711 120.570 -0.030 0.000 2.545 182 I HA 0.659 4.829 4.170 0.001 0.000 0.292 182 I C -1.550 174.527 176.117 -0.066 0.000 1.040 182 I CA -0.831 60.443 61.300 -0.043 0.000 1.068 182 I CB 1.809 39.791 38.000 -0.029 0.000 1.251 182 I HN 0.409 nan 8.210 nan 0.000 0.424 183 V N 6.391 126.236 119.914 -0.115 0.000 2.540 183 V HA 0.698 4.818 4.120 0.001 0.000 0.302 183 V C 0.209 176.234 176.094 -0.115 0.000 1.035 183 V CA -0.352 61.832 62.300 -0.193 0.000 0.873 183 V CB 1.869 33.383 31.823 -0.516 0.000 0.992 183 V HN 0.864 nan 8.190 nan 0.000 0.428 184 G N 4.421 113.177 108.800 -0.073 0.000 2.335 184 G HA2 0.596 4.557 3.960 0.001 0.000 0.314 184 G HA3 0.596 4.557 3.960 0.001 0.000 0.314 184 G C -1.165 173.740 174.900 0.009 0.000 1.129 184 G CA -0.266 44.814 45.100 -0.034 0.000 0.912 184 G HN 0.603 nan 8.290 nan 0.000 0.443 185 V N 1.766 121.711 119.914 0.052 0.000 2.735 185 V HA 0.689 4.810 4.120 0.001 0.000 0.310 185 V C 0.146 176.336 176.094 0.160 0.000 1.061 185 V CA -0.789 61.602 62.300 0.151 0.000 0.913 185 V CB 2.336 34.334 31.823 0.291 0.000 1.005 185 V HN 0.998 nan 8.190 nan 0.000 0.428 186 T N 1.079 115.737 114.554 0.174 0.000 2.779 186 T HA 0.608 4.958 4.350 0.001 0.000 0.280 186 T C -0.928 173.908 174.700 0.227 0.000 0.987 186 T CA -0.526 61.685 62.100 0.186 0.000 0.966 186 T CB 1.086 70.032 68.868 0.129 0.000 0.933 186 T HN 0.518 nan 8.240 nan 0.000 0.442 187 Y N 2.793 123.177 120.300 0.139 0.000 2.304 187 Y HA 0.383 4.934 4.550 0.001 0.000 0.328 187 Y C 0.113 176.086 175.900 0.121 0.000 1.123 187 Y CA -0.667 57.495 58.100 0.103 0.000 1.218 187 Y CB 1.085 39.586 38.460 0.069 0.000 1.207 187 Y HN 0.702 nan 8.280 nan 0.000 0.495 188 Q N 6.917 126.379 119.800 -0.563 0.000 2.372 188 Q HA 0.269 4.609 4.340 0.001 0.000 0.259 188 Q C 0.576 176.171 176.000 -0.676 0.000 0.993 188 Q CA -0.365 55.184 55.803 -0.425 0.000 0.854 188 Q CB 1.548 30.150 28.738 -0.226 0.000 1.231 188 Q HN 0.901 nan 8.270 nan 0.000 0.462 189 L N 1.441 122.465 121.223 -0.332 0.000 2.191 189 L HA -0.190 4.150 4.340 0.001 0.000 0.212 189 L C 1.368 178.177 176.870 -0.102 0.000 1.103 189 L CA 0.840 55.592 54.840 -0.147 0.000 0.769 189 L CB -0.181 41.922 42.059 0.073 0.000 0.908 189 L HN 0.697 nan 8.230 nan 0.000 0.438 190 D N 0.658 120.991 120.400 -0.113 0.000 2.084 190 D HA -0.161 4.480 4.640 0.001 0.000 0.196 190 D C 1.201 177.446 176.300 -0.091 0.000 0.985 190 D CA 1.887 55.843 54.000 -0.073 0.000 0.826 190 D CB 0.079 40.842 40.800 -0.061 0.000 0.978 190 D HN 0.537 nan 8.370 nan 0.000 0.456 191 D N -2.231 118.090 120.400 -0.131 0.000 2.500 191 D HA 0.151 4.792 4.640 0.001 0.000 0.217 191 D C 1.362 177.581 176.300 -0.136 0.000 1.159 191 D CA 0.643 54.571 54.000 -0.121 0.000 0.828 191 D CB 0.296 41.040 40.800 -0.092 0.000 1.039 191 D HN 0.193 nan 8.370 nan 0.000 0.512 192 G N 1.106 109.792 108.800 -0.190 0.000 2.155 192 G HA2 -0.348 3.613 3.960 0.001 0.000 0.257 192 G HA3 -0.348 3.613 3.960 0.001 0.000 0.257 192 G C 0.153 175.109 174.900 0.094 0.000 0.983 192 G CA -0.033 45.070 45.100 0.004 0.000 0.676 192 G HN 0.414 nan 8.290 nan 0.000 0.528 193 R N 0.381 120.835 120.500 -0.076 0.000 2.442 193 R HA 0.499 4.839 4.340 0.001 0.000 0.291 193 R C 0.573 176.902 176.300 0.047 0.000 1.069 193 R CA 0.501 56.606 56.100 0.010 0.000 1.022 193 R CB 0.841 31.135 30.300 -0.009 0.000 0.976 193 R HN 0.475 nan 8.270 nan 0.000 0.443 194 A N 3.858 126.754 122.820 0.127 0.000 2.260 194 A HA 0.325 4.646 4.320 0.001 0.000 0.312 194 A C -0.185 177.539 177.584 0.233 0.000 1.321 194 A CA -0.612 51.545 52.037 0.200 0.000 0.928 194 A CB 0.722 19.811 19.000 0.148 0.000 1.158 194 A HN 0.470 nan 8.150 nan 0.000 0.542 195 V N 4.614 124.650 119.914 0.203 0.000 2.350 195 V HA 0.192 4.312 4.120 0.001 0.000 0.276 195 V C 0.179 176.397 176.094 0.207 0.000 1.028 195 V CA -0.568 61.839 62.300 0.179 0.000 0.860 195 V CB 0.905 32.793 31.823 0.108 0.000 0.990 195 V HN 0.842 nan 8.190 nan 0.000 0.453 196 L N 6.880 128.251 121.223 0.248 0.000 2.499 196 L HA 0.298 4.639 4.340 0.001 0.000 0.273 196 L C 1.123 178.058 176.870 0.109 0.000 1.195 196 L CA 1.015 55.962 54.840 0.178 0.000 0.882 196 L CB 0.201 42.377 42.059 0.197 0.000 1.133 196 L HN 0.539 nan 8.230 nan 0.000 0.483 197 R N 2.127 122.672 120.500 0.075 0.000 2.412 197 R HA 0.355 4.696 4.340 0.001 0.000 0.212 197 R C -0.545 175.791 176.300 0.060 0.000 0.878 197 R CA -0.104 56.035 56.100 0.065 0.000 1.022 197 R CB 0.234 30.571 30.300 0.062 0.000 1.265 197 R HN 0.765 nan 8.270 nan 0.000 0.620 198 D N -0.170 120.266 120.400 0.060 0.000 2.685 198 D HA 0.252 4.892 4.640 0.001 0.000 0.236 198 D C -1.723 174.618 176.300 0.068 0.000 1.233 198 D CA -0.456 53.576 54.000 0.053 0.000 0.760 198 D CB 1.048 41.882 40.800 0.057 0.000 1.410 198 D HN 0.202 nan 8.370 nan 0.000 0.439 199 H N 0.012 119.032 119.070 -0.084 0.000 3.094 199 H HA 0.607 5.163 4.556 0.001 0.000 0.335 199 H C -1.527 173.752 175.328 -0.082 0.000 1.254 199 H CA -0.871 55.101 56.048 -0.127 0.000 1.240 199 H CB 0.387 30.019 29.762 -0.215 0.000 1.936 199 H HN 0.239 nan 8.280 nan 0.000 0.536 200 I N 2.611 123.107 120.570 -0.123 0.000 2.406 200 I HA 0.684 4.855 4.170 0.001 0.000 0.290 200 I C 0.494 176.605 176.117 -0.009 0.000 0.999 200 I CA 0.008 61.231 61.300 -0.128 0.000 1.124 200 I CB 1.430 39.381 38.000 -0.081 0.000 1.289 200 I HN 1.198 nan 8.210 nan 0.000 0.441 201 G N 4.470 113.278 108.800 0.012 0.000 2.619 201 G HA2 -0.202 3.759 3.960 0.001 0.000 0.686 201 G HA3 -0.202 3.759 3.960 0.001 0.000 0.686 201 G C -1.099 173.893 174.900 0.154 0.000 1.256 201 G CA -0.964 44.173 45.100 0.063 0.000 0.826 201 G HN 0.797 nan 8.290 nan 0.000 0.619 202 N N -0.199 118.550 118.700 0.082 0.000 2.411 202 N HA 0.480 5.221 4.740 0.001 0.000 0.259 202 N C 1.279 176.794 175.510 0.009 0.000 1.103 202 N CA -0.122 52.968 53.050 0.066 0.000 0.954 202 N CB 0.371 38.885 38.487 0.046 0.000 1.085 202 N HN 1.000 nan 8.380 nan 0.000 0.485 203 I N 0.813 121.334 120.570 -0.080 0.000 3.974 203 I HA 0.570 4.741 4.170 0.001 0.000 0.334 203 I C 0.893 177.022 176.117 0.021 0.000 1.437 203 I CA -0.434 60.813 61.300 -0.087 0.000 1.113 203 I CB -0.294 37.496 38.000 -0.351 0.000 1.063 203 I HN 0.558 nan 8.210 nan 0.000 0.400 204 G N 0.000 108.807 108.800 0.012 0.000 5.446 204 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 204 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 204 G CA 0.000 45.126 45.100 0.043 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925