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 1i10_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDQLIYN LLKEEQTPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVIEDKLKGE MMDLQHGSLF LRTPKIVSGK DYNVTANSKL VIITAGARQQ DATA SEQUENCE XXXXXXNLVQ RNVNIFKFII PNVVKYSPNC KLLIVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH PLSCHGWVLG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPDLGTD KDKEQWKEVH KQVVESAYEV IKLKGYTSWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PVSTMIKGLY GIKDDVFLSV PCILGQNGIS DATA SEQUENCE DLVKVTLTSE EEARLKKSAD TLWGIQKELQ F 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 T N -0.940 113.619 114.554 0.007 0.000 2.868 2 T HA 0.417 4.767 4.350 0.000 0.000 0.292 2 T C 1.193 175.896 174.700 0.006 0.000 1.028 2 T CA 0.370 62.473 62.100 0.004 0.000 1.059 2 T CB 0.564 69.433 68.868 0.002 0.000 0.991 2 T HN 1.699 nan 8.240 nan 0.000 0.531 3 L N 1.080 122.306 121.223 0.004 0.000 2.017 3 L HA 0.052 4.392 4.340 0.000 0.000 0.208 3 L C 2.629 179.503 176.870 0.006 0.000 1.073 3 L CA 1.912 56.755 54.840 0.004 0.000 0.745 3 L CB -1.108 40.951 42.059 0.001 0.000 0.894 3 L HN 0.913 nan 8.230 nan 0.000 0.432 4 K N -0.835 119.567 120.400 0.003 0.000 2.063 4 K HA -0.222 4.098 4.320 0.000 0.000 0.208 4 K C 1.741 178.347 176.600 0.010 0.000 1.048 4 K CA 1.917 58.206 56.287 0.003 0.000 0.928 4 K CB -0.149 32.349 32.500 -0.003 0.000 0.713 4 K HN 0.383 nan 8.250 nan 0.000 0.442 5 D N 0.438 120.845 120.400 0.012 0.000 2.144 5 D HA -0.112 4.528 4.640 0.000 0.000 0.200 5 D C 1.999 178.322 176.300 0.037 0.000 0.978 5 D CA 0.963 54.977 54.000 0.023 0.000 0.833 5 D CB 0.042 40.854 40.800 0.020 0.000 0.961 5 D HN 0.325 nan 8.370 nan 0.000 0.470 6 Q N -0.360 119.456 119.800 0.027 0.000 2.079 6 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 6 Q C 2.063 178.081 176.000 0.030 0.000 0.974 6 Q CA 0.633 56.452 55.803 0.027 0.000 0.840 6 Q CB -0.012 28.736 28.738 0.017 0.000 0.898 6 Q HN 0.207 nan 8.270 nan 0.000 0.430 7 L N -0.016 121.222 121.223 0.026 0.000 2.095 7 L HA 0.103 4.443 4.340 0.000 0.000 0.204 7 L C 0.392 177.285 176.870 0.039 0.000 1.080 7 L CA 1.430 56.285 54.840 0.025 0.000 0.759 7 L CB 0.388 42.456 42.059 0.015 0.000 0.914 7 L HN 0.009 nan 8.230 nan 0.000 0.439 8 I N -0.944 119.653 120.570 0.046 0.000 2.466 8 I HA 0.175 4.345 4.170 0.000 0.000 0.289 8 I C -1.339 174.834 176.117 0.094 0.000 1.026 8 I CA -0.780 60.556 61.300 0.060 0.000 1.078 8 I CB 1.715 39.730 38.000 0.024 0.000 1.249 8 I HN -0.074 nan 8.210 nan 0.000 0.429 9 Y N 7.774 128.072 120.300 -0.003 0.000 2.320 9 Y HA 0.370 4.920 4.550 0.000 0.000 0.334 9 Y C -0.200 175.698 175.900 -0.002 0.000 1.055 9 Y CA -0.372 57.727 58.100 -0.002 0.000 1.143 9 Y CB 0.921 39.380 38.460 -0.002 0.000 1.193 9 Y HN 0.586 nan 8.280 nan 0.000 0.477 10 N N 6.566 124.899 118.700 -0.612 0.000 2.430 10 N HA 0.174 4.914 4.740 0.000 0.000 0.292 10 N C -0.420 174.730 175.510 -0.601 0.000 1.051 10 N CA -0.427 52.352 53.050 -0.451 0.000 0.917 10 N CB 1.192 39.521 38.487 -0.263 0.000 1.164 10 N HN 0.829 nan 8.380 nan 0.000 0.484 11 L N 2.182 123.242 121.223 -0.272 0.000 2.362 11 L HA 0.324 4.664 4.340 0.000 0.000 0.204 11 L C 0.321 177.131 176.870 -0.099 0.000 1.060 11 L CA 0.687 55.436 54.840 -0.152 0.000 0.827 11 L CB -0.372 41.680 42.059 -0.012 0.000 1.027 11 L HN 0.526 nan 8.230 nan 0.000 0.474 12 L N 0.308 121.483 121.223 -0.080 0.000 2.372 12 L HA 0.383 4.723 4.340 0.000 0.000 0.274 12 L C 0.367 177.203 176.870 -0.057 0.000 0.988 12 L CA 0.046 54.854 54.840 -0.053 0.000 0.833 12 L CB 2.285 44.327 42.059 -0.029 0.000 1.236 12 L HN -0.032 nan 8.230 nan 0.000 0.410 13 K N 2.002 122.369 120.400 -0.055 0.000 2.618 13 K HA 0.265 4.585 4.320 0.000 0.000 0.207 13 K C -0.320 176.260 176.600 -0.033 0.000 1.058 13 K CA -0.070 56.187 56.287 -0.049 0.000 1.086 13 K CB 0.582 33.047 32.500 -0.059 0.000 0.827 13 K HN 0.553 nan 8.250 nan 0.000 0.481 14 E N 1.881 122.065 120.200 -0.026 0.000 2.490 14 E HA 0.038 4.388 4.350 0.000 0.000 0.232 14 E C -1.289 175.303 176.600 -0.014 0.000 1.091 14 E CA -0.429 55.960 56.400 -0.018 0.000 1.050 14 E CB 0.741 30.432 29.700 -0.014 0.000 1.342 14 E HN 0.242 nan 8.360 nan 0.000 0.454 15 E N 0.816 121.008 120.200 -0.015 0.000 2.376 15 E HA 0.115 4.465 4.350 0.000 0.000 0.266 15 E C 0.079 176.675 176.600 -0.007 0.000 1.009 15 E CA -0.152 56.241 56.400 -0.012 0.000 0.902 15 E CB 0.745 30.437 29.700 -0.014 0.000 0.972 15 E HN 0.117 nan 8.360 nan 0.000 0.439 16 Q N 1.273 121.070 119.800 -0.005 0.000 3.087 16 Q HA 0.472 4.812 4.340 0.000 0.000 0.202 16 Q C -0.459 175.541 176.000 0.000 0.000 1.163 16 Q CA -0.331 55.472 55.803 -0.001 0.000 0.389 16 Q CB 0.603 29.341 28.738 0.000 0.000 5.541 16 Q HN 0.666 nan 8.270 nan 0.000 0.301 17 T N 2.585 117.141 114.554 0.003 0.000 2.859 17 T HA 0.557 4.907 4.350 0.000 0.000 0.281 17 T C -2.383 172.320 174.700 0.005 0.000 1.005 17 T CA -1.294 60.809 62.100 0.006 0.000 1.025 17 T CB 1.066 69.940 68.868 0.010 0.000 0.977 17 T HN 0.334 nan 8.240 nan 0.000 0.458 18 P HA 0.171 nan 4.420 nan 0.000 0.268 18 P C -0.041 177.263 177.300 0.008 0.000 1.205 18 P CA -0.112 62.991 63.100 0.004 0.000 0.771 18 P CB 1.098 32.800 31.700 0.003 0.000 0.858 19 Q N 1.492 121.296 119.800 0.007 0.000 2.391 19 Q HA 0.093 4.433 4.340 0.000 0.000 0.211 19 Q C 0.009 176.015 176.000 0.011 0.000 0.908 19 Q CA 1.004 56.812 55.803 0.009 0.000 0.920 19 Q CB 0.167 28.910 28.738 0.008 0.000 1.056 19 Q HN 0.515 nan 8.270 nan 0.000 0.523 20 N N 0.169 118.875 118.700 0.011 0.000 2.703 20 N HA 0.148 4.888 4.740 0.000 0.000 0.283 20 N C -1.530 173.987 175.510 0.011 0.000 1.851 20 N CA -0.223 52.834 53.050 0.012 0.000 0.826 20 N CB 1.002 39.497 38.487 0.013 0.000 1.239 20 N HN -0.102 nan 8.380 nan 0.000 0.495 21 K N 1.396 121.803 120.400 0.012 0.000 2.143 21 K HA 0.523 4.843 4.320 0.000 0.000 0.272 21 K C -0.883 175.724 176.600 0.012 0.000 1.001 21 K CA -0.287 56.005 56.287 0.009 0.000 0.915 21 K CB 1.017 33.522 32.500 0.008 0.000 1.047 21 K HN 0.182 nan 8.250 nan 0.000 0.458 22 I N 1.841 122.415 120.570 0.006 0.000 2.689 22 I HA 0.261 4.431 4.170 0.000 0.000 0.299 22 I C -0.546 175.569 176.117 -0.004 0.000 1.059 22 I CA -0.804 60.500 61.300 0.007 0.000 1.055 22 I CB 2.598 40.602 38.000 0.007 0.000 1.243 22 I HN 0.581 nan 8.210 nan 0.000 0.425 23 T N 4.087 118.640 114.554 -0.003 0.000 2.887 23 T HA 0.568 4.918 4.350 0.000 0.000 0.288 23 T C -0.804 173.882 174.700 -0.023 0.000 1.021 23 T CA -0.476 61.611 62.100 -0.021 0.000 1.000 23 T CB 2.232 71.091 68.868 -0.015 0.000 1.034 23 T HN 0.178 nan 8.240 nan 0.000 0.467 24 V N 3.260 123.149 119.914 -0.041 0.000 2.444 24 V HA 0.421 4.541 4.120 0.000 0.000 0.294 24 V C -0.343 175.717 176.094 -0.057 0.000 1.022 24 V CA -0.776 61.500 62.300 -0.040 0.000 0.850 24 V CB 1.775 33.576 31.823 -0.036 0.000 0.992 24 V HN 0.729 nan 8.190 nan 0.000 0.426 25 V N 3.621 123.507 119.914 -0.046 0.000 2.364 25 V HA 0.860 4.980 4.120 0.000 0.000 0.272 25 V C 0.672 176.746 176.094 -0.033 0.000 1.036 25 V CA 0.203 62.475 62.300 -0.047 0.000 0.880 25 V CB 0.763 32.580 31.823 -0.010 0.000 0.991 25 V HN 1.271 nan 8.190 nan 0.000 0.460 26 G N 3.625 112.401 108.800 -0.040 0.000 3.224 26 G HA2 0.017 3.977 3.960 0.000 0.000 0.684 26 G HA3 0.017 3.977 3.960 0.000 0.000 0.684 26 G C -0.468 174.398 174.900 -0.056 0.000 1.180 26 G CA -0.368 44.711 45.100 -0.035 0.000 1.099 26 G HN 1.703 nan 8.290 nan 0.000 0.476 27 V N 1.674 121.549 119.914 -0.066 0.000 3.023 27 V HA 0.738 4.858 4.120 0.000 0.000 0.384 27 V C 1.229 177.264 176.094 -0.098 0.000 1.289 27 V CA 0.687 62.940 62.300 -0.078 0.000 1.383 27 V CB 0.015 31.794 31.823 -0.073 0.000 1.388 27 V HN 1.503 nan 8.190 nan 0.000 0.551 28 G N 0.349 109.083 108.800 -0.110 0.000 2.516 28 G HA2 0.465 4.425 3.960 0.000 0.000 0.276 28 G HA3 0.465 4.425 3.960 0.000 0.000 0.276 28 G C 1.104 175.878 174.900 -0.209 0.000 1.390 28 G CA -0.111 44.894 45.100 -0.158 0.000 1.050 28 G HN 0.747 nan 8.290 nan 0.000 0.519 29 A N -1.585 121.042 122.820 -0.322 0.000 2.015 29 A HA 0.081 4.401 4.320 0.000 0.000 0.219 29 A C 2.445 179.860 177.584 -0.281 0.000 1.163 29 A CA 1.703 53.511 52.037 -0.382 0.000 0.646 29 A CB -0.438 18.134 19.000 -0.712 0.000 0.806 29 A HN 0.406 nan 8.150 nan 0.000 0.448 30 V N -0.242 119.549 119.914 -0.204 0.000 2.283 30 V HA -0.132 3.988 4.120 0.000 0.000 0.243 30 V C 2.861 178.891 176.094 -0.107 0.000 1.039 30 V CA 1.854 64.070 62.300 -0.139 0.000 1.016 30 V CB -1.438 30.330 31.823 -0.092 0.000 0.650 30 V HN 0.570 nan 8.190 nan 0.000 0.449 31 G N -0.218 108.524 108.800 -0.096 0.000 2.476 31 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 31 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 31 G C 1.507 176.366 174.900 -0.068 0.000 1.164 31 G CA 1.243 46.300 45.100 -0.071 0.000 0.768 31 G HN 0.322 nan 8.290 nan 0.000 0.560 32 M N 0.970 120.516 119.600 -0.089 0.000 2.319 32 M HA 0.182 4.662 4.480 0.000 0.000 0.265 32 M C 2.901 179.179 176.300 -0.036 0.000 1.068 32 M CA 0.819 56.081 55.300 -0.064 0.000 1.118 32 M CB -1.045 31.508 32.600 -0.078 0.000 1.395 32 M HN 0.331 nan 8.290 nan 0.000 0.435 33 A N -0.603 122.167 122.820 -0.082 0.000 1.897 33 A HA -0.139 4.181 4.320 0.000 0.000 0.215 33 A C 2.510 180.116 177.584 0.038 0.000 1.181 33 A CA 1.523 53.544 52.037 -0.028 0.000 0.620 33 A CB -1.132 17.780 19.000 -0.147 0.000 0.821 33 A HN 0.525 nan 8.150 nan 0.000 0.443 34 C N -0.889 118.410 119.300 -0.002 0.000 2.413 34 C HA 0.007 4.467 4.460 0.000 0.000 0.277 34 C C 3.333 178.336 174.990 0.021 0.000 1.228 34 C CA 0.924 59.948 59.018 0.009 0.000 1.731 34 C CB -1.382 26.351 27.740 -0.011 0.000 2.042 34 C HN 0.701 nan 8.230 nan 0.000 0.468 35 A N 0.205 123.031 122.820 0.010 0.000 1.883 35 A HA -0.177 4.143 4.320 0.000 0.000 0.217 35 A C 2.115 179.722 177.584 0.039 0.000 1.186 35 A CA 1.763 53.809 52.037 0.014 0.000 0.624 35 A CB -0.657 18.342 19.000 -0.002 0.000 0.822 35 A HN 0.468 nan 8.150 nan 0.000 0.444 36 I N 0.212 120.821 120.570 0.064 0.000 2.286 36 I HA -0.127 4.043 4.170 0.000 0.000 0.248 36 I C 2.386 178.554 176.117 0.086 0.000 1.115 36 I CA 1.773 63.127 61.300 0.090 0.000 1.392 36 I CB -0.979 37.106 38.000 0.143 0.000 1.065 36 I HN 0.266 nan 8.210 nan 0.000 0.418 37 S N 0.592 116.347 115.700 0.091 0.000 2.383 37 S HA -0.050 4.420 4.470 0.000 0.000 0.227 37 S C 2.066 176.698 174.600 0.054 0.000 1.026 37 S CA 1.018 59.265 58.200 0.077 0.000 0.981 37 S CB -0.096 63.155 63.200 0.084 0.000 0.818 37 S HN 0.408 nan 8.310 nan 0.000 0.472 38 I N 1.209 121.806 120.570 0.044 0.000 2.252 38 I HA -0.145 4.025 4.170 0.000 0.000 0.245 38 I C 1.997 178.135 176.117 0.035 0.000 1.102 38 I CA 0.984 62.304 61.300 0.033 0.000 1.385 38 I CB -0.268 37.746 38.000 0.023 0.000 1.064 38 I HN 0.236 nan 8.210 nan 0.000 0.414 39 L N -0.190 121.056 121.223 0.039 0.000 2.083 39 L HA -0.224 4.116 4.340 0.000 0.000 0.209 39 L C 2.507 179.404 176.870 0.046 0.000 1.083 39 L CA 1.423 56.288 54.840 0.041 0.000 0.752 39 L CB -0.335 41.752 42.059 0.046 0.000 0.899 39 L HN 0.296 nan 8.230 nan 0.000 0.433 40 M N -1.060 118.569 119.600 0.048 0.000 2.492 40 M HA -0.105 4.375 4.480 0.000 0.000 0.262 40 M C 1.422 177.745 176.300 0.039 0.000 1.090 40 M CA 1.181 56.508 55.300 0.045 0.000 1.110 40 M CB -0.062 32.562 32.600 0.040 0.000 1.407 40 M HN 0.088 nan 8.290 nan 0.000 0.470 41 K N 0.134 120.557 120.400 0.038 0.000 2.387 41 K HA 0.041 4.361 4.320 0.000 0.000 0.198 41 K C -0.531 176.089 176.600 0.033 0.000 1.022 41 K CA -0.073 56.235 56.287 0.035 0.000 1.128 41 K CB 0.301 32.823 32.500 0.037 0.000 0.853 41 K HN 0.063 nan 8.250 nan 0.000 0.523 42 D N 0.605 121.025 120.400 0.033 0.000 2.751 42 D HA -0.195 4.445 4.640 0.000 0.000 0.233 42 D C 0.446 176.762 176.300 0.026 0.000 1.149 42 D CA 0.613 54.630 54.000 0.029 0.000 0.682 42 D CB -1.290 39.527 40.800 0.028 0.000 1.068 42 D HN 0.273 nan 8.370 nan 0.000 0.429 43 L N -1.622 119.617 121.223 0.026 0.000 2.270 43 L HA 0.189 4.529 4.340 0.000 0.000 0.210 43 L C 1.333 178.215 176.870 0.020 0.000 1.104 43 L CA 1.111 55.965 54.840 0.024 0.000 0.804 43 L CB -0.059 42.014 42.059 0.023 0.000 0.937 43 L HN 0.234 nan 8.230 nan 0.000 0.450 44 A N -0.105 122.726 122.820 0.018 0.000 2.413 44 A HA 0.411 4.731 4.320 0.000 0.000 0.307 44 A C -0.158 177.433 177.584 0.012 0.000 1.087 44 A CA -0.474 51.571 52.037 0.014 0.000 0.750 44 A CB 1.053 20.059 19.000 0.011 0.000 1.296 44 A HN 0.197 nan 8.150 nan 0.000 0.423 45 D N 0.180 120.586 120.400 0.009 0.000 2.354 45 D HA 0.059 4.699 4.640 0.000 0.000 0.209 45 D C 0.310 176.611 176.300 0.002 0.000 1.015 45 D CA 0.575 54.579 54.000 0.006 0.000 0.867 45 D CB 0.421 41.225 40.800 0.006 0.000 0.933 45 D HN 0.615 nan 8.370 nan 0.000 0.520 46 E N -0.376 119.825 120.200 0.001 0.000 2.291 46 E HA 0.424 4.774 4.350 0.000 0.000 0.276 46 E C -2.083 174.513 176.600 -0.008 0.000 0.896 46 E CA -0.934 55.463 56.400 -0.005 0.000 0.774 46 E CB 1.582 31.278 29.700 -0.008 0.000 1.227 46 E HN 0.022 nan 8.360 nan 0.000 0.413 47 L N 3.823 125.039 121.223 -0.013 0.000 2.333 47 L HA 0.837 5.177 4.340 0.000 0.000 0.280 47 L C -1.418 175.432 176.870 -0.033 0.000 1.004 47 L CA -0.320 54.510 54.840 -0.017 0.000 0.820 47 L CB 1.524 43.577 42.059 -0.011 0.000 1.247 47 L HN 0.617 nan 8.230 nan 0.000 0.416 48 A N 6.098 128.893 122.820 -0.042 0.000 2.342 48 A HA 0.811 5.131 4.320 0.000 0.000 0.323 48 A C -1.313 176.222 177.584 -0.081 0.000 1.125 48 A CA -0.579 51.417 52.037 -0.068 0.000 0.785 48 A CB 0.883 19.834 19.000 -0.081 0.000 1.221 48 A HN 0.703 nan 8.150 nan 0.000 0.463 49 L N 2.548 123.713 121.223 -0.097 0.000 2.329 49 L HA 0.769 5.109 4.340 0.000 0.000 0.279 49 L C -0.360 176.416 176.870 -0.157 0.000 1.014 49 L CA -0.960 53.815 54.840 -0.107 0.000 0.814 49 L CB 1.639 43.647 42.059 -0.085 0.000 1.257 49 L HN 0.551 nan 8.230 nan 0.000 0.424 50 V N 2.099 121.905 119.914 -0.180 0.000 2.789 50 V HA 0.698 4.818 4.120 0.000 0.000 0.311 50 V C -1.585 174.420 176.094 -0.148 0.000 1.073 50 V CA -0.041 62.116 62.300 -0.240 0.000 0.921 50 V CB 2.272 33.793 31.823 -0.503 0.000 1.009 50 V HN 0.922 nan 8.190 nan 0.000 0.426 51 D N 1.918 122.252 120.400 -0.110 0.000 2.713 51 D HA 0.319 4.959 4.640 0.000 0.000 0.306 51 D C 0.156 176.443 176.300 -0.022 0.000 1.299 51 D CA 0.362 54.332 54.000 -0.049 0.000 0.823 51 D CB 2.489 43.257 40.800 -0.054 0.000 1.353 51 D HN 0.734 nan 8.370 nan 0.000 0.447 52 V N -0.921 118.987 119.914 -0.011 0.000 3.644 52 V HA 0.422 4.542 4.120 0.000 0.000 0.267 52 V C 1.027 177.102 176.094 -0.031 0.000 1.277 52 V CA 0.132 62.423 62.300 -0.016 0.000 1.096 52 V CB -0.080 31.721 31.823 -0.037 0.000 0.828 52 V HN 0.335 nan 8.190 nan 0.000 0.446 53 I N 1.810 122.359 120.570 -0.035 0.000 2.281 53 I HA 0.234 4.404 4.170 0.000 0.000 0.293 53 I C 1.372 177.466 176.117 -0.038 0.000 1.085 53 I CA 0.075 61.352 61.300 -0.037 0.000 1.257 53 I CB 0.956 38.931 38.000 -0.041 0.000 1.430 53 I HN 0.223 nan 8.210 nan 0.000 0.489 54 E N 2.961 123.141 120.200 -0.033 0.000 2.077 54 E HA -0.204 4.146 4.350 0.000 0.000 0.193 54 E C 0.957 177.535 176.600 -0.037 0.000 0.989 54 E CA 1.286 57.666 56.400 -0.034 0.000 0.800 54 E CB 0.202 29.886 29.700 -0.027 0.000 0.746 54 E HN 0.655 nan 8.360 nan 0.000 0.452 55 D N 0.563 120.943 120.400 -0.033 0.000 2.084 55 D HA -0.160 4.480 4.640 0.000 0.000 0.194 55 D C 1.791 178.068 176.300 -0.038 0.000 0.990 55 D CA 1.074 55.055 54.000 -0.032 0.000 0.826 55 D CB -0.096 40.688 40.800 -0.027 0.000 0.971 55 D HN -0.015 nan 8.370 nan 0.000 0.453 56 K N 0.121 120.497 120.400 -0.041 0.000 2.148 56 K HA -0.112 4.208 4.320 0.000 0.000 0.204 56 K C 2.025 178.593 176.600 -0.053 0.000 1.050 56 K CA 0.357 56.616 56.287 -0.046 0.000 0.942 56 K CB -0.166 32.303 32.500 -0.050 0.000 0.724 56 K HN 0.035 nan 8.250 nan 0.000 0.446 57 L N 2.285 123.476 121.223 -0.054 0.000 1.955 57 L HA -0.218 4.122 4.340 0.000 0.000 0.213 57 L C 2.335 179.167 176.870 -0.063 0.000 1.072 57 L CA 2.093 56.896 54.840 -0.062 0.000 0.755 57 L CB -0.768 41.253 42.059 -0.064 0.000 0.888 57 L HN 0.120 nan 8.230 nan 0.000 0.432 58 K N -1.138 119.227 120.400 -0.058 0.000 2.209 58 K HA -0.111 4.209 4.320 0.000 0.000 0.204 58 K C 1.879 178.438 176.600 -0.068 0.000 1.048 58 K CA 1.275 57.526 56.287 -0.060 0.000 0.940 58 K CB -0.511 31.960 32.500 -0.049 0.000 0.729 58 K HN 0.516 nan 8.250 nan 0.000 0.451 59 G N 0.767 109.531 108.800 -0.062 0.000 2.403 59 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 59 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 59 G C 1.232 176.084 174.900 -0.080 0.000 1.154 59 G CA 0.295 45.355 45.100 -0.066 0.000 0.784 59 G HN 0.243 nan 8.290 nan 0.000 0.538 60 E N 0.145 120.303 120.200 -0.070 0.000 2.028 60 E HA -0.104 4.246 4.350 0.000 0.000 0.191 60 E C 2.361 178.914 176.600 -0.078 0.000 0.988 60 E CA 0.558 56.919 56.400 -0.065 0.000 0.799 60 E CB -0.620 29.046 29.700 -0.058 0.000 0.755 60 E HN 0.416 nan 8.360 nan 0.000 0.447 61 M N 0.156 119.708 119.600 -0.080 0.000 2.204 61 M HA -0.307 4.173 4.480 0.000 0.000 0.255 61 M C 2.343 178.571 176.300 -0.120 0.000 1.073 61 M CA 1.928 57.178 55.300 -0.083 0.000 1.084 61 M CB -0.189 32.364 32.600 -0.078 0.000 1.289 61 M HN 0.098 nan 8.290 nan 0.000 0.419 62 M N -0.572 118.925 119.600 -0.171 0.000 2.080 62 M HA -0.257 4.223 4.480 0.000 0.000 0.260 62 M C 1.797 177.780 176.300 -0.528 0.000 1.068 62 M CA 2.054 57.152 55.300 -0.336 0.000 1.109 62 M CB -0.839 31.564 32.600 -0.328 0.000 1.342 62 M HN 0.345 nan 8.290 nan 0.000 0.405 63 D N 0.576 120.787 120.400 -0.316 0.000 2.117 63 D HA -0.109 4.531 4.640 0.000 0.000 0.197 63 D C 1.957 178.212 176.300 -0.075 0.000 0.987 63 D CA 1.245 55.132 54.000 -0.189 0.000 0.829 63 D CB -0.083 40.674 40.800 -0.072 0.000 0.961 63 D HN 0.282 nan 8.370 nan 0.000 0.460 64 L N 0.006 121.193 121.223 -0.060 0.000 2.017 64 L HA -0.178 4.162 4.340 0.000 0.000 0.208 64 L C 2.702 179.581 176.870 0.016 0.000 1.073 64 L CA 1.082 55.922 54.840 -0.001 0.000 0.745 64 L CB -0.522 41.533 42.059 -0.007 0.000 0.894 64 L HN 0.074 nan 8.230 nan 0.000 0.432 65 Q N -0.571 119.214 119.800 -0.026 0.000 2.112 65 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 65 Q C 2.003 178.074 176.000 0.117 0.000 0.987 65 Q CA 1.800 57.616 55.803 0.021 0.000 0.858 65 Q CB -0.283 28.456 28.738 0.002 0.000 0.905 65 Q HN 0.639 nan 8.270 nan 0.000 0.420 66 H N -1.728 117.346 119.070 0.007 0.000 2.545 66 H HA -0.023 4.533 4.556 0.000 0.000 0.282 66 H C 1.608 176.947 175.328 0.019 0.000 1.020 66 H CA 0.165 56.217 56.048 0.006 0.000 1.243 66 H CB 0.210 29.989 29.762 0.028 0.000 1.377 66 H HN 0.317 nan 8.280 nan 0.000 0.581 67 G N -0.867 108.037 108.800 0.173 0.000 3.088 67 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 67 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 67 G C 1.394 176.333 174.900 0.064 0.000 1.159 67 G CA -0.101 45.125 45.100 0.209 0.000 0.760 67 G HN 0.177 nan 8.290 nan 0.000 0.550 68 S N 0.705 116.397 115.700 -0.015 0.000 2.374 68 S HA -0.194 4.276 4.470 0.000 0.000 0.227 68 S C 2.169 176.678 174.600 -0.153 0.000 1.037 68 S CA 1.259 59.427 58.200 -0.054 0.000 1.024 68 S CB -0.243 62.932 63.200 -0.043 0.000 0.861 68 S HN 0.344 nan 8.310 nan 0.000 0.456 69 L N 0.955 121.961 121.223 -0.362 0.000 2.189 69 L HA -0.043 4.297 4.340 0.000 0.000 0.214 69 L C 1.132 177.746 176.870 -0.426 0.000 1.097 69 L CA 1.741 56.284 54.840 -0.495 0.000 0.764 69 L CB -0.634 40.954 42.059 -0.785 0.000 0.900 69 L HN 0.336 nan 8.230 nan 0.000 0.436 70 F N -1.582 118.377 119.950 0.016 0.000 2.641 70 F HA 0.298 4.825 4.527 0.000 0.000 0.302 70 F C 0.624 176.432 175.800 0.013 0.000 1.098 70 F CA -0.541 57.467 58.000 0.013 0.000 1.318 70 F CB -0.071 38.937 39.000 0.014 0.000 1.035 70 F HN -0.071 nan 8.300 nan 0.000 0.551 71 L N -0.792 120.496 121.223 0.107 0.000 2.171 71 L HA 0.597 4.937 4.340 0.000 0.000 0.253 71 L C 0.244 177.139 176.870 0.043 0.000 1.054 71 L CA -1.117 53.773 54.840 0.083 0.000 0.927 71 L CB 1.500 43.604 42.059 0.074 0.000 1.513 71 L HN -0.227 nan 8.230 nan 0.000 0.471 72 R N -0.971 119.551 120.500 0.036 0.000 2.661 72 R HA 0.266 4.606 4.340 0.000 0.000 0.429 72 R C -1.255 175.056 176.300 0.018 0.000 1.044 72 R CA -0.063 56.051 56.100 0.023 0.000 1.065 72 R CB 1.002 31.317 30.300 0.025 0.000 1.377 72 R HN 0.388 nan 8.270 nan 0.000 0.600 73 T N 1.721 116.285 114.554 0.017 0.000 2.893 73 T HA 0.190 4.540 4.350 0.000 0.000 0.324 73 T C -1.856 172.846 174.700 0.004 0.000 1.082 73 T CA -1.385 60.722 62.100 0.012 0.000 0.983 73 T CB 1.659 70.536 68.868 0.015 0.000 1.005 73 T HN -0.010 nan 8.240 nan 0.000 0.475 74 P HA 0.047 nan 4.420 nan 0.000 0.222 74 P C 0.205 177.500 177.300 -0.008 0.000 1.153 74 P CA 0.688 63.785 63.100 -0.006 0.000 0.798 74 P CB 0.529 32.226 31.700 -0.006 0.000 0.796 75 K N 0.459 120.855 120.400 -0.008 0.000 2.450 75 K HA 0.488 4.808 4.320 0.000 0.000 0.257 75 K C -0.976 175.615 176.600 -0.015 0.000 0.953 75 K CA -0.546 55.733 56.287 -0.013 0.000 0.844 75 K CB 0.946 33.438 32.500 -0.015 0.000 1.103 75 K HN -0.096 nan 8.250 nan 0.000 0.429 76 I N 5.347 125.906 120.570 -0.018 0.000 2.418 76 I HA 0.324 4.494 4.170 0.000 0.000 0.287 76 I C -0.287 175.809 176.117 -0.036 0.000 1.008 76 I CA -1.078 60.207 61.300 -0.024 0.000 1.104 76 I CB 1.611 39.599 38.000 -0.020 0.000 1.264 76 I HN 0.274 nan 8.210 nan 0.000 0.438 77 V N 2.490 122.377 119.914 -0.046 0.000 3.126 77 V HA 0.978 5.098 4.120 0.000 0.000 0.314 77 V C -0.255 175.794 176.094 -0.075 0.000 1.138 77 V CA -0.515 61.750 62.300 -0.058 0.000 1.034 77 V CB 1.825 33.610 31.823 -0.062 0.000 1.075 77 V HN 0.834 nan 8.190 nan 0.000 0.442 78 S N -0.483 115.167 115.700 -0.084 0.000 2.661 78 S HA 1.016 5.486 4.470 0.000 0.000 0.268 78 S C -0.305 174.230 174.600 -0.108 0.000 1.162 78 S CA -0.037 58.101 58.200 -0.103 0.000 0.817 78 S CB 1.147 64.293 63.200 -0.091 0.000 1.141 78 S HN 2.859 nan 8.310 nan 0.000 0.477 79 G N 0.361 109.086 108.800 -0.126 0.000 2.350 79 G HA2 0.321 4.281 3.960 0.000 0.000 0.304 79 G HA3 0.321 4.281 3.960 0.000 0.000 0.304 79 G C -0.273 174.543 174.900 -0.139 0.000 1.421 79 G CA -0.109 44.924 45.100 -0.113 0.000 0.934 79 G HN 1.026 nan 8.290 nan 0.000 0.632 80 K N -0.703 119.648 120.400 -0.082 0.000 2.365 80 K HA 0.082 4.402 4.320 0.000 0.000 0.197 80 K C 0.204 176.796 176.600 -0.014 0.000 1.042 80 K CA 0.527 56.789 56.287 -0.042 0.000 0.987 80 K CB 0.398 32.912 32.500 0.022 0.000 0.779 80 K HN 0.349 nan 8.250 nan 0.000 0.484 81 D N 0.240 120.615 120.400 -0.041 0.000 2.302 81 D HA 0.014 4.654 4.640 0.000 0.000 0.248 81 D C -0.242 175.994 176.300 -0.108 0.000 1.094 81 D CA -0.409 53.597 54.000 0.011 0.000 0.897 81 D CB 0.699 41.487 40.800 -0.021 0.000 1.200 81 D HN 0.087 nan 8.370 nan 0.000 0.429 82 Y N 1.670 121.891 120.300 -0.131 0.000 2.529 82 Y HA -0.023 4.527 4.550 0.000 0.000 0.290 82 Y C 1.950 177.449 175.900 -0.667 0.000 1.177 82 Y CA 0.224 58.196 58.100 -0.213 0.000 1.305 82 Y CB -0.481 37.977 38.460 -0.003 0.000 1.047 82 Y HN 0.564 nan 8.280 nan 0.000 0.522 83 N N -0.499 117.776 118.700 -0.709 0.000 2.223 83 N HA -0.159 4.581 4.740 0.000 0.000 0.185 83 N C 1.655 176.884 175.510 -0.468 0.000 1.016 83 N CA 1.312 53.782 53.050 -0.967 0.000 0.863 83 N CB -0.712 37.468 38.487 -0.511 0.000 0.983 83 N HN 0.243 nan 8.380 nan 0.000 0.429 84 V N -2.187 117.543 119.914 -0.307 0.000 3.026 84 V HA -0.079 4.041 4.120 0.000 0.000 0.265 84 V C 1.737 177.735 176.094 -0.160 0.000 1.121 84 V CA 1.650 63.832 62.300 -0.196 0.000 1.142 84 V CB -0.892 30.828 31.823 -0.173 0.000 0.730 84 V HN 0.272 nan 8.190 nan 0.000 0.503 85 T N 0.743 115.191 114.554 -0.177 0.000 3.081 85 T HA 0.450 4.800 4.350 0.000 0.000 0.250 85 T C 1.055 175.753 174.700 -0.002 0.000 1.100 85 T CA 0.570 62.627 62.100 -0.073 0.000 1.038 85 T CB -0.357 68.506 68.868 -0.008 0.000 0.962 85 T HN 0.843 nan 8.240 nan 0.000 0.516 86 A N 1.908 124.707 122.820 -0.035 0.000 2.567 86 A HA 0.186 4.506 4.320 0.000 0.000 0.240 86 A C 0.754 178.375 177.584 0.061 0.000 1.053 86 A CA 0.210 52.286 52.037 0.066 0.000 0.755 86 A CB -0.635 18.394 19.000 0.049 0.000 0.978 86 A HN 0.713 nan 8.150 nan 0.000 0.507 87 N N 0.237 118.990 118.700 0.088 0.000 2.776 87 N HA -0.149 4.591 4.740 0.000 0.000 0.250 87 N C -0.253 175.285 175.510 0.047 0.000 1.112 87 N CA 0.762 53.848 53.050 0.060 0.000 0.733 87 N CB -1.566 36.946 38.487 0.042 0.000 1.097 87 N HN 0.593 nan 8.380 nan 0.000 0.558 88 S N 0.390 116.123 115.700 0.055 0.000 2.549 88 S HA 0.087 4.557 4.470 0.000 0.000 0.283 88 S C 1.420 176.047 174.600 0.045 0.000 1.320 88 S CA -0.491 57.736 58.200 0.044 0.000 1.058 88 S CB 1.202 64.431 63.200 0.049 0.000 0.882 88 S HN 0.113 nan 8.310 nan 0.000 0.498 89 K N 0.617 121.037 120.400 0.033 0.000 2.155 89 K HA 0.140 4.460 4.320 0.000 0.000 0.203 89 K C 0.287 176.910 176.600 0.038 0.000 1.052 89 K CA 0.713 57.018 56.287 0.029 0.000 0.948 89 K CB -0.372 32.142 32.500 0.022 0.000 0.728 89 K HN 0.530 nan 8.250 nan 0.000 0.448 90 L N -0.583 120.665 121.223 0.041 0.000 2.455 90 L HA 0.386 4.726 4.340 0.000 0.000 0.264 90 L C -1.640 175.257 176.870 0.045 0.000 0.968 90 L CA -0.676 54.192 54.840 0.046 0.000 0.827 90 L CB 2.415 44.494 42.059 0.032 0.000 1.317 90 L HN -0.277 nan 8.230 nan 0.000 0.407 91 V N 6.077 126.024 119.914 0.055 0.000 2.483 91 V HA 0.514 4.634 4.120 0.000 0.000 0.297 91 V C -0.173 175.933 176.094 0.021 0.000 1.027 91 V CA -0.368 61.956 62.300 0.039 0.000 0.855 91 V CB 1.643 33.499 31.823 0.055 0.000 0.995 91 V HN 0.624 nan 8.190 nan 0.000 0.424 92 I N 5.964 126.536 120.570 0.004 0.000 2.321 92 I HA 0.468 4.638 4.170 0.000 0.000 0.291 92 I C -0.537 175.569 176.117 -0.019 0.000 0.998 92 I CA -0.353 60.945 61.300 -0.004 0.000 1.227 92 I CB 1.483 39.479 38.000 -0.006 0.000 1.368 92 I HN 0.437 nan 8.210 nan 0.000 0.466 93 I N 5.652 126.208 120.570 -0.025 0.000 2.312 93 I HA 0.148 4.318 4.170 0.000 0.000 0.290 93 I C 1.106 177.233 176.117 0.016 0.000 1.008 93 I CA 0.078 61.353 61.300 -0.042 0.000 1.226 93 I CB 1.513 39.425 38.000 -0.146 0.000 1.371 93 I HN 0.653 nan 8.210 nan 0.000 0.468 94 T N 2.224 116.784 114.554 0.010 0.000 3.084 94 T HA 0.413 4.763 4.350 0.000 0.000 0.270 94 T C 0.614 175.338 174.700 0.041 0.000 1.008 94 T CA -0.258 61.855 62.100 0.021 0.000 0.900 94 T CB 0.222 69.080 68.868 -0.018 0.000 1.084 94 T HN 0.508 nan 8.240 nan 0.000 0.538 95 A N 0.455 123.316 122.820 0.068 0.000 2.477 95 A HA 0.702 5.022 4.320 0.000 0.000 0.246 95 A C 0.785 178.457 177.584 0.145 0.000 1.078 95 A CA 0.221 52.311 52.037 0.088 0.000 0.770 95 A CB -0.283 18.773 19.000 0.092 0.000 1.011 95 A HN 0.959 nan 8.150 nan 0.000 0.494 96 G N -0.668 108.180 108.800 0.079 0.000 2.608 96 G HA2 0.743 4.703 3.960 0.000 0.000 0.291 96 G HA3 0.743 4.703 3.960 0.000 0.000 0.291 96 G C -0.781 174.132 174.900 0.022 0.000 1.425 96 G CA 0.057 45.191 45.100 0.057 0.000 0.787 96 G HN 1.569 nan 8.290 nan 0.000 0.484 97 A N -0.180 122.643 122.820 0.005 0.000 2.322 97 A HA 0.919 5.239 4.320 0.000 0.000 0.327 97 A C 0.062 177.640 177.584 -0.009 0.000 1.134 97 A CA -0.669 51.365 52.037 -0.005 0.000 0.831 97 A CB 1.308 20.304 19.000 -0.007 0.000 1.288 97 A HN 0.662 nan 8.150 nan 0.000 0.472 98 R N 0.562 121.056 120.500 -0.011 0.000 2.500 98 R HA 0.616 4.956 4.340 0.000 0.000 0.275 98 R C 0.063 176.360 176.300 -0.004 0.000 1.051 98 R CA 0.091 56.187 56.100 -0.008 0.000 1.088 98 R CB 0.733 31.027 30.300 -0.010 0.000 1.063 98 R HN 0.920 nan 8.270 nan 0.000 0.511 99 Q N -0.119 119.682 119.800 0.001 0.000 0.538 99 Q HA -0.169 4.171 4.340 0.000 0.000 0.243 99 Q C -0.965 175.039 176.000 0.006 0.000 1.090 99 Q CA -0.073 55.732 55.803 0.004 0.000 0.462 99 Q CB -0.340 28.398 28.738 -0.001 0.000 5.196 99 Q HN 0.760 nan 8.270 nan 0.000 0.300 108 L N -1.163 120.050 121.223 -0.015 0.000 2.515 108 L HA 0.466 4.806 4.340 0.000 0.000 0.223 108 L C 1.417 178.262 176.870 -0.040 0.000 1.079 108 L CA 0.902 55.729 54.840 -0.022 0.000 0.857 108 L CB -0.375 41.676 42.059 -0.014 0.000 1.050 108 L HN -0.135 nan 8.230 nan 0.000 0.476 109 V N 0.010 119.900 119.914 -0.039 0.000 2.379 109 V HA -0.160 3.960 4.120 0.000 0.000 0.245 109 V C 2.745 178.798 176.094 -0.069 0.000 1.044 109 V CA 1.703 63.966 62.300 -0.062 0.000 1.036 109 V CB -0.574 31.223 31.823 -0.043 0.000 0.664 109 V HN 0.517 nan 8.190 nan 0.000 0.453 110 Q N 0.757 120.535 119.800 -0.036 0.000 2.050 110 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 110 Q C 2.333 178.317 176.000 -0.027 0.000 0.980 110 Q CA 1.834 57.625 55.803 -0.020 0.000 0.840 110 Q CB -0.344 28.393 28.738 -0.002 0.000 0.898 110 Q HN 0.525 nan 8.270 nan 0.000 0.424 111 R N -0.388 120.095 120.500 -0.027 0.000 2.120 111 R HA -0.071 4.269 4.340 0.000 0.000 0.234 111 R C 1.978 178.262 176.300 -0.027 0.000 1.123 111 R CA 1.504 57.592 56.100 -0.020 0.000 0.975 111 R CB -0.359 29.931 30.300 -0.017 0.000 0.866 111 R HN 0.468 nan 8.270 nan 0.000 0.446 112 N N -0.097 118.559 118.700 -0.074 0.000 2.250 112 N HA -0.071 4.669 4.740 0.000 0.000 0.181 112 N C 1.724 177.122 175.510 -0.186 0.000 1.017 112 N CA 0.445 53.422 53.050 -0.122 0.000 0.866 112 N CB 0.192 38.544 38.487 -0.226 0.000 0.985 112 N HN -0.066 nan 8.380 nan 0.000 0.429 113 V N 1.940 121.733 119.914 -0.201 0.000 2.407 113 V HA -0.222 3.898 4.120 0.000 0.000 0.248 113 V C 1.743 177.821 176.094 -0.027 0.000 1.055 113 V CA 1.478 63.664 62.300 -0.189 0.000 1.049 113 V CB -0.489 31.242 31.823 -0.154 0.000 0.662 113 V HN 0.376 nan 8.190 nan 0.000 0.455 114 N N 0.121 118.827 118.700 0.010 0.000 2.106 114 N HA -0.046 4.694 4.740 0.000 0.000 0.188 114 N C 1.792 177.366 175.510 0.106 0.000 1.029 114 N CA 1.422 54.505 53.050 0.054 0.000 0.848 114 N CB -0.344 38.164 38.487 0.034 0.000 1.007 114 N HN 0.405 nan 8.380 nan 0.000 0.423 115 I N 0.140 120.780 120.570 0.117 0.000 2.208 115 I HA -0.277 3.893 4.170 0.000 0.000 0.245 115 I C 1.637 177.934 176.117 0.300 0.000 1.097 115 I CA 1.081 62.492 61.300 0.186 0.000 1.363 115 I CB -0.184 37.929 38.000 0.188 0.000 1.051 115 I HN -0.019 nan 8.210 nan 0.000 0.413 116 F N 1.161 121.099 119.950 -0.019 0.000 2.259 116 F HA -0.110 4.417 4.527 0.000 0.000 0.298 116 F C 2.343 178.097 175.800 -0.076 0.000 1.088 116 F CA 1.150 59.111 58.000 -0.063 0.000 1.358 116 F CB -0.548 38.366 39.000 -0.143 0.000 1.040 116 F HN -0.070 nan 8.300 nan 0.000 0.505 117 K N -1.166 119.314 120.400 0.133 0.000 2.283 117 K HA -0.186 4.134 4.320 0.000 0.000 0.202 117 K C 1.965 178.593 176.600 0.048 0.000 1.048 117 K CA 1.108 57.426 56.287 0.052 0.000 0.948 117 K CB -0.342 32.202 32.500 0.072 0.000 0.742 117 K HN 0.217 nan 8.250 nan 0.000 0.458 118 F N 1.123 121.043 119.950 -0.049 0.000 2.179 118 F HA 0.000 4.527 4.527 0.000 0.000 0.292 118 F C 1.760 177.451 175.800 -0.181 0.000 1.089 118 F CA 0.890 58.839 58.000 -0.085 0.000 1.295 118 F CB 0.034 39.011 39.000 -0.038 0.000 1.041 118 F HN -0.155 nan 8.300 nan 0.000 0.487 119 I N 0.183 120.695 120.570 -0.097 0.000 2.133 119 I HA -0.297 3.873 4.170 0.000 0.000 0.238 119 I C 2.275 178.119 176.117 -0.455 0.000 1.074 119 I CA 0.818 61.948 61.300 -0.284 0.000 1.342 119 I CB -0.446 37.441 38.000 -0.188 0.000 1.053 119 I HN 0.074 nan 8.210 nan 0.000 0.404 120 I N 0.968 121.308 120.570 -0.385 0.000 2.151 120 I HA -0.197 3.973 4.170 0.000 0.000 0.243 120 I C -0.198 175.699 176.117 -0.368 0.000 1.080 120 I CA 2.052 63.128 61.300 -0.372 0.000 1.339 120 I CB -3.015 34.785 38.000 -0.333 0.000 1.039 120 I HN 0.167 nan 8.210 nan 0.000 0.409 121 P HA -0.115 nan 4.420 nan 0.000 0.217 121 P C 1.367 178.434 177.300 -0.389 0.000 1.150 121 P CA 1.598 64.500 63.100 -0.331 0.000 0.832 121 P CB -0.183 31.336 31.700 -0.303 0.000 0.787 122 N N -0.708 117.642 118.700 -0.583 0.000 2.106 122 N HA -0.124 4.616 4.740 0.000 0.000 0.188 122 N C 1.730 177.024 175.510 -0.360 0.000 1.029 122 N CA 1.132 53.777 53.050 -0.675 0.000 0.848 122 N CB -0.660 36.943 38.487 -1.475 0.000 1.007 122 N HN 0.010 nan 8.380 nan 0.000 0.423 123 V N 0.766 120.489 119.914 -0.317 0.000 2.427 123 V HA -0.141 3.979 4.120 0.000 0.000 0.248 123 V C 2.079 178.168 176.094 -0.009 0.000 1.051 123 V CA 1.700 63.997 62.300 -0.005 0.000 1.048 123 V CB -0.724 31.119 31.823 0.034 0.000 0.666 123 V HN 0.234 nan 8.190 nan 0.000 0.456 124 V N -0.541 119.293 119.914 -0.133 0.000 2.490 124 V HA -0.236 3.885 4.120 0.000 0.000 0.250 124 V C 2.628 178.689 176.094 -0.056 0.000 1.061 124 V CA 2.544 64.795 62.300 -0.081 0.000 1.064 124 V CB -1.471 30.230 31.823 -0.203 0.000 0.670 124 V HN 0.692 nan 8.190 nan 0.000 0.461 125 K N -0.005 120.301 120.400 -0.156 0.000 2.026 125 K HA -0.170 4.150 4.320 0.000 0.000 0.208 125 K C 2.006 178.427 176.600 -0.298 0.000 1.048 125 K CA 2.282 58.395 56.287 -0.290 0.000 0.929 125 K CB -0.386 31.822 32.500 -0.487 0.000 0.713 125 K HN 0.592 nan 8.250 nan 0.000 0.439 126 Y N -0.517 119.784 120.300 0.002 0.000 2.482 126 Y HA 0.217 4.767 4.550 0.000 0.000 0.270 126 Y C 0.237 176.164 175.900 0.044 0.000 1.152 126 Y CA -0.223 57.895 58.100 0.029 0.000 1.292 126 Y CB 1.053 39.542 38.460 0.049 0.000 1.070 126 Y HN -0.118 nan 8.280 nan 0.000 0.528 127 S N 0.897 116.702 115.700 0.176 0.000 2.317 127 S HA 0.165 4.635 4.470 0.000 0.000 0.144 127 S C -2.058 172.650 174.600 0.180 0.000 1.660 127 S CA -0.829 57.463 58.200 0.153 0.000 1.273 127 S CB 0.769 64.059 63.200 0.151 0.000 1.330 127 S HN 0.073 nan 8.310 nan 0.000 0.395 128 P HA -0.045 nan 4.420 nan 0.000 0.218 128 P C 0.667 177.974 177.300 0.012 0.000 1.149 128 P CA 1.112 64.311 63.100 0.166 0.000 0.817 128 P CB 0.172 31.918 31.700 0.076 0.000 0.785 129 N N -0.554 118.123 118.700 -0.038 0.000 2.268 129 N HA 0.031 4.771 4.740 0.000 0.000 0.204 129 N C 0.475 175.905 175.510 -0.133 0.000 1.124 129 N CA -0.334 52.625 53.050 -0.151 0.000 0.838 129 N CB -0.392 38.046 38.487 -0.082 0.000 0.994 129 N HN 0.201 nan 8.380 nan 0.000 0.489 130 C N -0.380 118.907 119.300 -0.021 0.000 2.639 130 C HA 0.493 4.953 4.460 0.000 0.000 0.360 130 C C 0.393 175.407 174.990 0.039 0.000 1.351 130 C CA -1.192 57.856 59.018 0.051 0.000 2.408 130 C CB 0.197 28.021 27.740 0.140 0.000 2.517 130 C HN 0.186 nan 8.230 nan 0.000 0.696 131 K N 0.958 121.404 120.400 0.077 0.000 2.138 131 K HA 0.720 5.040 4.320 0.000 0.000 0.263 131 K C -0.527 176.172 176.600 0.165 0.000 0.965 131 K CA -0.112 56.241 56.287 0.110 0.000 0.868 131 K CB 1.029 33.570 32.500 0.068 0.000 1.083 131 K HN 0.665 nan 8.250 nan 0.000 0.443 132 L N 3.289 124.638 121.223 0.210 0.000 2.325 132 L HA 0.540 4.880 4.340 0.000 0.000 0.278 132 L C -0.724 176.207 176.870 0.102 0.000 1.023 132 L CA -0.948 53.982 54.840 0.150 0.000 0.811 132 L CB 1.151 43.301 42.059 0.151 0.000 1.249 132 L HN 0.370 nan 8.230 nan 0.000 0.431 133 L N 4.814 126.072 121.223 0.059 0.000 2.457 133 L HA 0.471 4.811 4.340 0.000 0.000 0.266 133 L C -1.123 175.763 176.870 0.027 0.000 0.979 133 L CA -0.526 54.338 54.840 0.040 0.000 0.857 133 L CB 1.594 43.667 42.059 0.023 0.000 1.213 133 L HN 0.459 nan 8.230 nan 0.000 0.418 134 I N 5.395 125.986 120.570 0.035 0.000 2.359 134 I HA 0.227 4.397 4.170 0.000 0.000 0.294 134 I C 0.774 176.909 176.117 0.031 0.000 0.987 134 I CA -0.185 61.150 61.300 0.058 0.000 1.225 134 I CB 1.687 39.737 38.000 0.084 0.000 1.366 134 I HN 0.351 nan 8.210 nan 0.000 0.466 135 V N 3.546 123.483 119.914 0.039 0.000 3.484 135 V HA 0.042 4.162 4.120 0.000 0.000 0.252 135 V C 1.001 177.093 176.094 -0.004 0.000 1.282 135 V CA 0.341 62.635 62.300 -0.010 0.000 1.104 135 V CB 0.497 32.309 31.823 -0.017 0.000 0.868 135 V HN 0.777 nan 8.190 nan 0.000 0.457 136 S N 2.392 118.131 115.700 0.065 0.000 2.552 136 S HA 0.110 4.580 4.470 0.000 0.000 0.289 136 S C 0.052 174.637 174.600 -0.025 0.000 1.304 136 S CA -0.050 58.178 58.200 0.048 0.000 1.063 136 S CB 0.092 63.383 63.200 0.153 0.000 0.848 136 S HN 0.455 nan 8.310 nan 0.000 0.499 137 N N 2.898 121.580 118.700 -0.030 0.000 2.530 137 N HA 0.326 5.066 4.740 0.000 0.000 0.277 137 N C -2.795 172.672 175.510 -0.071 0.000 1.168 137 N CA -1.593 51.441 53.050 -0.028 0.000 0.979 137 N CB 0.393 38.887 38.487 0.012 0.000 1.141 137 N HN 0.305 nan 8.380 nan 0.000 0.459 138 P HA 0.052 nan 4.420 nan 0.000 0.281 138 P C 1.123 178.407 177.300 -0.028 0.000 1.286 138 P CA -0.285 62.807 63.100 -0.013 0.000 0.772 138 P CB 0.938 32.634 31.700 -0.007 0.000 0.862 139 V N 3.675 123.591 119.914 0.004 0.000 2.332 139 V HA -0.257 3.863 4.120 0.000 0.000 0.248 139 V C 1.390 177.485 176.094 0.001 0.000 1.055 139 V CA 2.197 64.484 62.300 -0.021 0.000 1.038 139 V CB -0.612 31.168 31.823 -0.071 0.000 0.651 139 V HN 0.482 nan 8.190 nan 0.000 0.450 140 D N -0.217 120.215 120.400 0.054 0.000 2.178 140 D HA -0.111 4.529 4.640 0.000 0.000 0.202 140 D C 2.170 178.517 176.300 0.078 0.000 0.974 140 D CA 1.468 55.524 54.000 0.093 0.000 0.841 140 D CB -0.007 40.874 40.800 0.135 0.000 0.953 140 D HN 0.431 nan 8.370 nan 0.000 0.478 141 I N 1.080 121.675 120.570 0.042 0.000 2.233 141 I HA -0.160 4.010 4.170 0.000 0.000 0.243 141 I C 2.651 178.770 176.117 0.003 0.000 1.093 141 I CA 0.645 61.980 61.300 0.058 0.000 1.380 141 I CB -0.966 37.038 38.000 0.007 0.000 1.067 141 I HN 0.007 nan 8.210 nan 0.000 0.413 142 L N 0.393 121.537 121.223 -0.133 0.000 2.187 142 L HA -0.201 4.139 4.340 0.000 0.000 0.213 142 L C 2.465 179.254 176.870 -0.136 0.000 1.100 142 L CA 1.308 55.979 54.840 -0.282 0.000 0.765 142 L CB -0.732 41.058 42.059 -0.448 0.000 0.904 142 L HN 0.272 nan 8.230 nan 0.000 0.437 143 T N -1.801 112.658 114.554 -0.159 0.000 2.896 143 T HA -0.184 4.166 4.350 0.000 0.000 0.263 143 T C 1.606 175.925 174.700 -0.637 0.000 1.050 143 T CA 0.873 62.782 62.100 -0.320 0.000 1.140 143 T CB -0.260 68.397 68.868 -0.351 0.000 0.877 143 T HN 0.331 nan 8.240 nan 0.000 0.457 144 Y N 2.375 122.273 120.300 -0.670 0.000 2.145 144 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 144 Y C 2.179 178.077 175.900 -0.003 0.000 1.145 144 Y CA 0.755 58.676 58.100 -0.299 0.000 1.148 144 Y CB -0.797 37.740 38.460 0.129 0.000 0.981 144 Y HN -0.030 nan 8.280 nan 0.000 0.507 145 V N 0.819 120.554 119.914 -0.298 0.000 2.490 145 V HA -0.309 3.811 4.120 0.000 0.000 0.250 145 V C 2.632 178.520 176.094 -0.342 0.000 1.061 145 V CA 1.770 63.740 62.300 -0.550 0.000 1.064 145 V CB -1.547 29.960 31.823 -0.527 0.000 0.670 145 V HN 0.611 nan 8.190 nan 0.000 0.461 146 A N -1.196 121.557 122.820 -0.113 0.000 1.930 146 A HA -0.187 4.133 4.320 0.000 0.000 0.215 146 A C 1.899 179.443 177.584 -0.067 0.000 1.176 146 A CA 1.221 53.232 52.037 -0.044 0.000 0.632 146 A CB -0.708 18.311 19.000 0.032 0.000 0.819 146 A HN 0.676 nan 8.150 nan 0.000 0.445 147 W N 1.472 122.637 121.300 -0.224 0.000 2.335 147 W HA -0.166 4.494 4.660 0.000 0.000 0.311 147 W C 1.886 178.368 176.519 -0.062 0.000 1.213 147 W CA 2.089 59.393 57.345 -0.067 0.000 1.274 147 W CB -0.072 29.444 29.460 0.094 0.000 1.148 147 W HN 0.109 nan 8.180 nan 0.000 0.498 148 K N 0.144 120.388 120.400 -0.259 0.000 2.026 148 K HA -0.137 4.183 4.320 0.000 0.000 0.208 148 K C 2.045 178.511 176.600 -0.223 0.000 1.048 148 K CA 2.075 58.149 56.287 -0.354 0.000 0.929 148 K CB -1.085 31.342 32.500 -0.122 0.000 0.713 148 K HN 0.340 nan 8.250 nan 0.000 0.439 149 I N 1.346 121.802 120.570 -0.190 0.000 2.252 149 I HA -0.249 3.921 4.170 0.000 0.000 0.245 149 I C 2.629 178.606 176.117 -0.234 0.000 1.102 149 I CA 1.304 62.508 61.300 -0.159 0.000 1.385 149 I CB -0.461 37.437 38.000 -0.169 0.000 1.064 149 I HN 0.149 nan 8.210 nan 0.000 0.414 150 S N 0.868 116.373 115.700 -0.325 0.000 2.383 150 S HA -0.075 4.395 4.470 0.000 0.000 0.227 150 S C 1.967 176.380 174.600 -0.312 0.000 1.026 150 S CA 1.093 58.986 58.200 -0.512 0.000 0.981 150 S CB -0.511 62.173 63.200 -0.860 0.000 0.818 150 S HN 0.633 nan 8.310 nan 0.000 0.472 151 G N 0.375 109.040 108.800 -0.225 0.000 2.184 151 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 151 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 151 G C 0.142 175.111 174.900 0.116 0.000 0.975 151 G CA 0.232 45.261 45.100 -0.119 0.000 0.642 151 G HN 0.593 nan 8.290 nan 0.000 0.536 152 F N 1.235 121.180 119.950 -0.008 0.000 2.545 152 F HA 0.255 4.782 4.527 0.000 0.000 0.348 152 F C -0.991 174.967 175.800 0.263 0.000 1.163 152 F CA -1.822 56.246 58.000 0.115 0.000 1.331 152 F CB 0.542 39.639 39.000 0.161 0.000 1.138 152 F HN -0.045 nan 8.300 nan 0.000 0.602 153 P HA -0.037 nan 4.420 nan 0.000 0.269 153 P C -0.053 177.531 177.300 0.474 0.000 1.215 153 P CA -0.084 63.243 63.100 0.379 0.000 0.780 153 P CB 0.519 32.325 31.700 0.177 0.000 0.898 154 K N 2.749 123.400 120.400 0.418 0.000 2.211 154 K HA -0.206 4.114 4.320 0.000 0.000 0.204 154 K C 1.168 177.844 176.600 0.128 0.000 1.047 154 K CA 1.644 58.013 56.287 0.135 0.000 0.935 154 K CB -0.719 31.657 32.500 -0.207 0.000 0.728 154 K HN 0.416 nan 8.250 nan 0.000 0.452 155 N N 1.574 120.343 118.700 0.115 0.000 2.364 155 N HA -0.188 4.552 4.740 0.000 0.000 0.183 155 N C 0.964 176.536 175.510 0.105 0.000 1.022 155 N CA 0.834 53.935 53.050 0.085 0.000 0.883 155 N CB -0.149 38.371 38.487 0.055 0.000 0.965 155 N HN 0.310 nan 8.380 nan 0.000 0.438 156 R N 0.556 121.142 120.500 0.144 0.000 2.515 156 R HA 0.299 4.639 4.340 0.000 0.000 0.294 156 R C -0.621 175.846 176.300 0.279 0.000 1.021 156 R CA -0.079 56.107 56.100 0.144 0.000 1.081 156 R CB 0.860 31.155 30.300 -0.009 0.000 1.263 156 R HN 0.026 nan 8.270 nan 0.000 0.557 157 V N 2.139 122.220 119.914 0.279 0.000 2.445 157 V HA 0.354 4.474 4.120 0.000 0.000 0.283 157 V C -0.617 175.611 176.094 0.223 0.000 1.014 157 V CA -0.753 61.715 62.300 0.280 0.000 0.852 157 V CB 1.513 33.561 31.823 0.375 0.000 1.021 157 V HN 0.087 nan 8.190 nan 0.000 0.435 158 I N 3.177 123.840 120.570 0.154 0.000 2.493 158 I HA 0.797 4.967 4.170 0.000 0.000 0.298 158 I C 0.829 177.001 176.117 0.091 0.000 0.998 158 I CA -0.195 61.184 61.300 0.132 0.000 1.137 158 I CB 1.962 40.018 38.000 0.094 0.000 1.310 158 I HN 0.609 nan 8.210 nan 0.000 0.445 159 G N 1.821 110.679 108.800 0.098 0.000 2.379 159 G HA2 0.416 4.376 3.960 0.000 0.000 0.327 159 G HA3 0.416 4.376 3.960 0.000 0.000 0.327 159 G C 0.645 175.562 174.900 0.029 0.000 1.145 159 G CA -0.404 44.725 45.100 0.048 0.000 0.905 159 G HN 0.714 nan 8.290 nan 0.000 0.466 160 S N 1.555 117.244 115.700 -0.018 0.000 2.493 160 S HA 0.009 4.479 4.470 0.000 0.000 0.243 160 S C 2.273 176.847 174.600 -0.043 0.000 0.991 160 S CA 0.836 59.011 58.200 -0.041 0.000 0.957 160 S CB -0.659 62.494 63.200 -0.079 0.000 0.756 160 S HN 1.861 nan 8.310 nan 0.000 0.521 161 G N 1.356 110.132 108.800 -0.040 0.000 2.678 161 G HA2 -0.429 3.531 3.960 0.000 0.000 0.362 161 G HA3 -0.429 3.531 3.960 0.000 0.000 0.362 161 G C 0.922 175.842 174.900 0.033 0.000 1.169 161 G CA 0.951 46.058 45.100 0.011 0.000 0.933 161 G HN 0.797 nan 8.290 nan 0.000 0.587 162 C N 0.823 120.186 119.300 0.104 0.000 2.780 162 C HA 0.360 4.820 4.460 0.000 0.000 0.287 162 C C 2.147 177.197 174.990 0.100 0.000 1.288 162 C CA 0.200 59.300 59.018 0.136 0.000 1.713 162 C CB -1.396 26.424 27.740 0.133 0.000 1.955 162 C HN 0.705 nan 8.230 nan 0.000 0.613 163 N N 1.796 120.540 118.700 0.074 0.000 2.058 163 N HA -0.143 4.597 4.740 0.000 0.000 0.191 163 N C 1.670 177.203 175.510 0.039 0.000 1.037 163 N CA 1.390 54.477 53.050 0.062 0.000 0.848 163 N CB -0.185 38.333 38.487 0.052 0.000 1.021 163 N HN 0.385 nan 8.380 nan 0.000 0.422 164 L N 0.701 121.941 121.223 0.028 0.000 2.083 164 L HA -0.072 4.268 4.340 0.000 0.000 0.209 164 L C 1.074 177.979 176.870 0.058 0.000 1.083 164 L CA 1.855 56.715 54.840 0.033 0.000 0.752 164 L CB -0.944 41.125 42.059 0.016 0.000 0.899 164 L HN 0.195 nan 8.230 nan 0.000 0.433 165 D N -0.686 119.768 120.400 0.089 0.000 2.092 165 D HA -0.197 4.443 4.640 0.000 0.000 0.193 165 D C 2.202 178.547 176.300 0.075 0.000 0.994 165 D CA 1.805 55.848 54.000 0.071 0.000 0.828 165 D CB -0.208 40.637 40.800 0.074 0.000 0.963 165 D HN 0.335 nan 8.370 nan 0.000 0.450 166 S N 0.072 115.807 115.700 0.058 0.000 2.370 166 S HA -0.204 4.266 4.470 0.000 0.000 0.226 166 S C 2.118 176.756 174.600 0.063 0.000 1.033 166 S CA 1.029 59.258 58.200 0.048 0.000 1.011 166 S CB -0.462 62.682 63.200 -0.095 0.000 0.852 166 S HN 0.382 nan 8.310 nan 0.000 0.457 167 A N 1.744 124.587 122.820 0.037 0.000 1.917 167 A HA -0.181 4.139 4.320 0.000 0.000 0.219 167 A C 2.181 179.817 177.584 0.086 0.000 1.182 167 A CA 1.685 53.746 52.037 0.041 0.000 0.633 167 A CB -0.499 18.521 19.000 0.033 0.000 0.819 167 A HN 0.423 nan 8.150 nan 0.000 0.448 168 R N -2.215 118.347 120.500 0.104 0.000 2.073 168 R HA 0.007 4.347 4.340 0.000 0.000 0.229 168 R C 2.053 178.478 176.300 0.208 0.000 1.120 168 R CA 1.374 57.559 56.100 0.142 0.000 0.967 168 R CB -0.430 29.926 30.300 0.094 0.000 0.862 168 R HN 0.636 nan 8.270 nan 0.000 0.436 169 F N 1.454 121.413 119.950 0.015 0.000 2.126 169 F HA -0.228 4.299 4.527 0.000 0.000 0.299 169 F C 2.329 178.134 175.800 0.009 0.000 1.096 169 F CA 1.307 59.312 58.000 0.009 0.000 1.255 169 F CB 0.146 39.152 39.000 0.009 0.000 0.997 169 F HN -0.083 nan 8.300 nan 0.000 0.479 170 R N -0.965 119.542 120.500 0.012 0.000 2.092 170 R HA -0.214 4.126 4.340 0.000 0.000 0.231 170 R C 2.104 178.354 176.300 -0.083 0.000 1.119 170 R CA 1.725 57.771 56.100 -0.091 0.000 0.970 170 R CB -0.964 29.314 30.300 -0.037 0.000 0.864 170 R HN 0.453 nan 8.270 nan 0.000 0.440 171 Y N 1.699 121.931 120.300 -0.112 0.000 2.145 171 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 171 Y C 1.961 177.777 175.900 -0.139 0.000 1.145 171 Y CA 1.476 59.504 58.100 -0.121 0.000 1.148 171 Y CB -0.432 37.977 38.460 -0.086 0.000 0.981 171 Y HN -0.088 nan 8.280 nan 0.000 0.507 172 L N -0.120 120.924 121.223 -0.298 0.000 2.056 172 L HA -0.235 4.105 4.340 0.000 0.000 0.207 172 L C 2.797 179.400 176.870 -0.446 0.000 1.078 172 L CA 1.726 56.315 54.840 -0.418 0.000 0.749 172 L CB -0.606 41.349 42.059 -0.173 0.000 0.901 172 L HN 0.392 nan 8.230 nan 0.000 0.433 173 M N 0.151 119.490 119.600 -0.435 0.000 2.065 173 M HA -0.176 4.304 4.480 0.000 0.000 0.259 173 M C 2.100 178.242 176.300 -0.263 0.000 1.069 173 M CA 2.396 57.453 55.300 -0.404 0.000 1.110 173 M CB -0.543 31.811 32.600 -0.411 0.000 1.328 173 M HN 0.275 nan 8.290 nan 0.000 0.405 174 G N -0.500 108.144 108.800 -0.260 0.000 2.443 174 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 174 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 174 G C 1.356 176.099 174.900 -0.262 0.000 1.131 174 G CA 0.634 45.608 45.100 -0.210 0.000 0.775 174 G HN 0.636 nan 8.290 nan 0.000 0.547 175 E N 0.192 120.141 120.200 -0.420 0.000 2.265 175 E HA -0.088 4.262 4.350 0.000 0.000 0.196 175 E C 2.530 178.979 176.600 -0.251 0.000 0.996 175 E CA 0.384 56.539 56.400 -0.407 0.000 0.832 175 E CB 0.056 29.387 29.700 -0.613 0.000 0.756 175 E HN 0.353 nan 8.360 nan 0.000 0.491 176 R N -0.374 119.987 120.500 -0.232 0.000 2.090 176 R HA -0.007 4.333 4.340 0.000 0.000 0.219 176 R C 1.974 178.239 176.300 -0.059 0.000 1.100 176 R CA 0.352 56.361 56.100 -0.151 0.000 0.991 176 R CB -0.199 29.980 30.300 -0.202 0.000 0.893 176 R HN 0.121 nan 8.270 nan 0.000 0.443 177 L N 0.381 121.580 121.223 -0.039 0.000 2.599 177 L HA 0.178 4.518 4.340 0.000 0.000 0.230 177 L C 0.892 177.750 176.870 -0.020 0.000 1.141 177 L CA 0.919 55.761 54.840 0.003 0.000 0.877 177 L CB -0.832 41.246 42.059 0.031 0.000 1.009 177 L HN 0.503 nan 8.230 nan 0.000 0.447 178 G N -0.272 108.498 108.800 -0.049 0.000 2.246 178 G HA2 -0.201 3.759 3.960 0.000 0.000 0.273 178 G HA3 -0.201 3.759 3.960 0.000 0.000 0.273 178 G C 0.029 174.913 174.900 -0.027 0.000 1.055 178 G CA 0.435 45.511 45.100 -0.041 0.000 0.851 178 G HN 0.185 nan 8.290 nan 0.000 0.500 179 V N -0.343 119.549 119.914 -0.038 0.000 3.159 179 V HA 0.521 4.641 4.120 0.000 0.000 0.308 179 V C 0.219 176.310 176.094 -0.005 0.000 1.190 179 V CA -1.408 60.888 62.300 -0.006 0.000 1.037 179 V CB 2.030 33.849 31.823 -0.007 0.000 1.060 179 V HN 0.484 nan 8.190 nan 0.000 0.437 180 H N 3.457 122.500 119.070 -0.046 0.000 2.722 180 H HA 0.211 4.767 4.556 0.000 0.000 0.328 180 H C -1.944 173.352 175.328 -0.053 0.000 1.067 180 H CA -1.470 54.558 56.048 -0.034 0.000 1.447 180 H CB 2.110 31.862 29.762 -0.016 0.000 1.469 180 H HN 0.283 nan 8.280 nan 0.000 0.544 181 P HA -0.201 nan 4.420 nan 0.000 0.217 181 P C 1.599 178.951 177.300 0.086 0.000 1.148 181 P CA 0.770 63.829 63.100 -0.067 0.000 0.834 181 P CB 0.238 31.872 31.700 -0.109 0.000 0.783 182 L N -1.398 120.079 121.223 0.424 0.000 2.376 182 L HA 0.014 4.354 4.340 0.000 0.000 0.219 182 L C 1.627 178.524 176.870 0.045 0.000 1.133 182 L CA 1.727 56.700 54.840 0.222 0.000 0.816 182 L CB -0.805 41.354 42.059 0.168 0.000 0.933 182 L HN -0.163 nan 8.230 nan 0.000 0.449 183 S N -2.163 113.531 115.700 -0.009 0.000 2.540 183 S HA 0.141 4.611 4.470 0.000 0.000 0.218 183 S C 0.409 174.760 174.600 -0.415 0.000 0.977 183 S CA -0.338 57.764 58.200 -0.164 0.000 0.918 183 S CB -0.178 63.002 63.200 -0.032 0.000 0.806 183 S HN 0.303 nan 8.310 nan 0.000 0.496 184 C N 3.882 122.953 119.300 -0.382 0.000 2.251 184 C HA 0.462 4.923 4.460 0.000 0.000 0.323 184 C C -0.030 174.734 174.990 -0.376 0.000 1.241 184 C CA -1.104 57.715 59.018 -0.331 0.000 1.601 184 C CB -0.733 26.911 27.740 -0.159 0.000 2.251 184 C HN 0.467 nan 8.230 nan 0.000 0.488 185 H N 1.671 120.787 119.070 0.078 0.000 2.467 185 H HA 0.686 5.242 4.556 0.000 0.000 0.326 185 H C 0.318 175.750 175.328 0.173 0.000 1.094 185 H CA -0.082 56.034 56.048 0.114 0.000 1.253 185 H CB 1.742 31.608 29.762 0.174 0.000 1.439 185 H HN 0.944 nan 8.280 nan 0.000 0.479 186 G N 2.087 111.041 108.800 0.257 0.000 2.658 186 G HA2 0.278 4.238 3.960 0.000 0.000 0.301 186 G HA3 0.278 4.238 3.960 0.000 0.000 0.301 186 G C -2.078 172.936 174.900 0.190 0.000 1.481 186 G CA -0.907 44.422 45.100 0.383 0.000 0.931 186 G HN 0.360 nan 8.290 nan 0.000 0.573 187 W N 0.919 122.352 121.300 0.222 0.000 2.606 187 W HA 0.624 5.284 4.660 0.000 0.000 0.332 187 W C -0.260 176.235 176.519 -0.040 0.000 1.052 187 W CA -0.839 56.571 57.345 0.109 0.000 1.223 187 W CB 2.451 31.949 29.460 0.063 0.000 1.383 187 W HN 0.337 nan 8.180 nan 0.000 0.524 188 V N 5.499 125.484 119.914 0.118 0.000 2.350 188 V HA 0.346 4.466 4.120 0.000 0.000 0.285 188 V C -0.172 175.963 176.094 0.068 0.000 1.014 188 V CA -0.691 61.585 62.300 -0.039 0.000 0.831 188 V CB 0.402 32.177 31.823 -0.080 0.000 1.000 188 V HN 0.314 nan 8.190 nan 0.000 0.433 189 L N 3.138 124.372 121.223 0.018 0.000 2.491 189 L HA 0.982 5.322 4.340 0.000 0.000 0.264 189 L C 1.131 177.993 176.870 -0.014 0.000 1.053 189 L CA 0.908 55.765 54.840 0.029 0.000 0.858 189 L CB 0.558 42.609 42.059 -0.013 0.000 1.519 189 L HN 0.815 nan 8.230 nan 0.000 0.508 190 G N 0.184 108.964 108.800 -0.033 0.000 2.498 190 G HA2 -0.224 3.736 3.960 0.000 0.000 0.251 190 G HA3 -0.224 3.736 3.960 0.000 0.000 0.251 190 G C -0.100 174.816 174.900 0.026 0.000 1.170 190 G CA 0.176 45.253 45.100 -0.038 0.000 0.944 190 G HN 0.758 nan 8.290 nan 0.000 0.567 191 E N 0.615 120.834 120.200 0.031 0.000 2.301 191 E HA 0.440 4.790 4.350 0.000 0.000 0.275 191 E C -0.062 176.590 176.600 0.087 0.000 1.030 191 E CA -0.397 56.044 56.400 0.069 0.000 0.852 191 E CB 0.558 30.288 29.700 0.050 0.000 1.060 191 E HN 0.679 nan 8.360 nan 0.000 0.401 192 H N 2.852 121.934 119.070 0.020 0.000 2.690 192 H HA 0.376 4.932 4.556 0.000 0.000 0.314 192 H C 0.528 175.849 175.328 -0.012 0.000 1.069 192 H CA 1.236 57.285 56.048 0.002 0.000 1.436 192 H CB 0.860 30.623 29.762 0.001 0.000 1.462 192 H HN 0.711 nan 8.280 nan 0.000 0.511 193 G N 4.196 112.651 108.800 -0.576 0.000 3.532 193 G HA2 -0.205 3.755 3.960 0.000 0.000 0.196 193 G HA3 -0.205 3.755 3.960 0.000 0.000 0.196 193 G C 0.533 175.300 174.900 -0.222 0.000 2.074 193 G CA 0.383 45.176 45.100 -0.511 0.000 1.323 193 G HN 0.570 nan 8.290 nan 0.000 0.439 194 D N -0.071 120.286 120.400 -0.072 0.000 2.318 194 D HA 0.183 4.823 4.640 0.000 0.000 0.294 194 D C 1.389 177.716 176.300 0.046 0.000 1.091 194 D CA 1.186 55.203 54.000 0.027 0.000 0.883 194 D CB 0.708 41.550 40.800 0.070 0.000 1.545 194 D HN 0.533 nan 8.370 nan 0.000 0.513 195 S N 0.891 116.612 115.700 0.034 0.000 2.383 195 S HA 0.352 4.822 4.470 0.000 0.000 0.227 195 S C 0.129 174.759 174.600 0.051 0.000 1.261 195 S CA -0.618 57.614 58.200 0.054 0.000 1.262 195 S CB 0.094 63.315 63.200 0.034 0.000 0.992 195 S HN -0.118 nan 8.310 nan 0.000 0.491 196 S N 1.076 116.838 115.700 0.103 0.000 2.565 196 S HA 0.433 4.903 4.470 0.000 0.000 0.276 196 S C 0.116 174.724 174.600 0.014 0.000 1.326 196 S CA -0.738 57.523 58.200 0.101 0.000 1.045 196 S CB 1.136 64.424 63.200 0.147 0.000 0.918 196 S HN 0.413 nan 8.310 nan 0.000 0.505 197 V N 4.934 124.787 119.914 -0.101 0.000 2.320 197 V HA 0.293 4.413 4.120 0.000 0.000 0.265 197 V C -1.989 173.873 176.094 -0.386 0.000 1.048 197 V CA -1.789 60.359 62.300 -0.253 0.000 0.865 197 V CB 0.588 32.308 31.823 -0.172 0.000 1.043 197 V HN 0.741 nan 8.190 nan 0.000 0.474 198 P HA 0.147 nan 4.420 nan 0.000 0.280 198 P C -0.162 176.595 177.300 -0.904 0.000 1.386 198 P CA -0.088 62.416 63.100 -0.994 0.000 0.899 198 P CB 1.232 31.930 31.700 -1.671 0.000 1.098 199 V N 5.375 125.047 119.914 -0.403 0.000 2.266 199 V HA -0.033 4.087 4.120 0.000 0.000 0.240 199 V C 1.420 177.501 176.094 -0.021 0.000 1.225 199 V CA 0.080 62.275 62.300 -0.175 0.000 1.237 199 V CB -1.517 30.301 31.823 -0.009 0.000 1.343 199 V HN 0.600 nan 8.190 nan 0.000 0.496 200 W N 2.019 123.398 121.300 0.133 0.000 2.308 200 W HA -0.264 4.396 4.660 0.000 0.000 0.301 200 W C 2.548 179.143 176.519 0.126 0.000 1.220 200 W CA 1.064 58.509 57.345 0.167 0.000 1.240 200 W CB -0.360 29.174 29.460 0.123 0.000 1.142 200 W HN 0.687 nan 8.180 nan 0.000 0.521 201 S N -0.254 115.627 115.700 0.302 0.000 2.595 201 S HA 0.051 4.521 4.470 0.000 0.000 0.235 201 S C 1.653 176.359 174.600 0.178 0.000 0.974 201 S CA 0.898 59.215 58.200 0.195 0.000 0.942 201 S CB -0.528 62.751 63.200 0.131 0.000 0.766 201 S HN 0.266 nan 8.310 nan 0.000 0.536 202 G N 0.724 109.663 108.800 0.231 0.000 2.673 202 G HA2 0.288 4.248 3.960 0.000 0.000 0.208 202 G HA3 0.288 4.248 3.960 0.000 0.000 0.208 202 G C 0.504 175.585 174.900 0.302 0.000 1.128 202 G CA -0.564 44.685 45.100 0.249 0.000 0.805 202 G HN 0.472 nan 8.290 nan 0.000 0.526 203 M N 3.045 122.854 119.600 0.347 0.000 2.504 203 M HA 0.063 4.543 4.480 0.000 0.000 0.378 203 M C -0.358 176.062 176.300 0.200 0.000 1.706 203 M CA 0.660 56.153 55.300 0.321 0.000 1.036 203 M CB -0.409 32.423 32.600 0.387 0.000 2.129 203 M HN 0.463 nan 8.290 nan 0.000 0.474 204 N N 2.536 121.360 118.700 0.207 0.000 2.406 204 N HA 0.447 5.187 4.740 0.000 0.000 0.283 204 N C -1.909 173.699 175.510 0.163 0.000 1.074 204 N CA -0.686 52.460 53.050 0.160 0.000 0.916 204 N CB 1.672 40.264 38.487 0.175 0.000 1.639 204 N HN 0.292 nan 8.380 nan 0.000 0.485 205 V N 1.429 121.400 119.914 0.095 0.000 2.532 205 V HA 0.585 4.705 4.120 0.000 0.000 0.295 205 V C 1.239 177.395 176.094 0.102 0.000 1.041 205 V CA 0.035 62.376 62.300 0.069 0.000 0.926 205 V CB 0.938 32.775 31.823 0.023 0.000 0.992 205 V HN 1.083 nan 8.190 nan 0.000 0.457 206 A N 3.713 126.609 122.820 0.127 0.000 2.750 206 A HA -0.091 4.229 4.320 0.000 0.000 0.298 206 A C 1.733 179.380 177.584 0.104 0.000 1.500 206 A CA 1.582 53.686 52.037 0.112 0.000 0.891 206 A CB -1.683 17.357 19.000 0.066 0.000 0.972 206 A HN 2.709 nan 8.150 nan 0.000 0.531 207 G N -3.280 105.605 108.800 0.140 0.000 2.148 207 G HA2 0.075 4.035 3.960 0.000 0.000 0.254 207 G HA3 0.075 4.035 3.960 0.000 0.000 0.254 207 G C 0.893 175.838 174.900 0.075 0.000 0.981 207 G CA 0.852 46.013 45.100 0.101 0.000 0.670 207 G HN 2.468 nan 8.290 nan 0.000 0.528 208 V N -1.048 118.908 119.914 0.071 0.000 2.347 208 V HA 0.832 4.952 4.120 0.000 0.000 0.280 208 V C 0.608 176.729 176.094 0.045 0.000 1.021 208 V CA -0.053 62.274 62.300 0.046 0.000 0.847 208 V CB 1.417 33.257 31.823 0.028 0.000 0.990 208 V HN 1.197 nan 8.190 nan 0.000 0.444 209 S N 4.669 120.395 115.700 0.042 0.000 2.525 209 S HA 0.194 4.664 4.470 0.000 0.000 0.285 209 S C 0.854 175.457 174.600 0.004 0.000 1.283 209 S CA -0.392 57.834 58.200 0.043 0.000 1.072 209 S CB 0.474 63.701 63.200 0.046 0.000 0.867 209 S HN 0.775 nan 8.310 nan 0.000 0.492 210 L N 5.571 126.780 121.223 -0.025 0.000 2.217 210 L HA 0.058 4.398 4.340 0.000 0.000 0.211 210 L C 2.415 179.227 176.870 -0.097 0.000 1.107 210 L CA 1.774 56.538 54.840 -0.126 0.000 0.783 210 L CB -0.703 41.171 42.059 -0.308 0.000 0.919 210 L HN 0.856 nan 8.230 nan 0.000 0.442 211 K N -1.248 119.130 120.400 -0.036 0.000 2.155 211 K HA -0.074 4.246 4.320 0.000 0.000 0.203 211 K C 1.276 177.871 176.600 -0.007 0.000 1.052 211 K CA 1.517 57.796 56.287 -0.013 0.000 0.948 211 K CB -0.502 32.025 32.500 0.044 0.000 0.728 211 K HN 0.103 nan 8.250 nan 0.000 0.448 212 T N 0.983 115.539 114.554 0.003 0.000 3.284 212 T HA 0.061 4.411 4.350 0.000 0.000 0.252 212 T C 0.769 175.464 174.700 -0.007 0.000 1.144 212 T CA 0.515 62.615 62.100 0.001 0.000 1.021 212 T CB 0.034 68.909 68.868 0.011 0.000 0.984 212 T HN 0.259 nan 8.240 nan 0.000 0.545 213 L N -0.622 120.595 121.223 -0.009 0.000 3.503 213 L HA 0.437 4.777 4.340 0.000 0.000 0.327 213 L C -0.350 176.532 176.870 0.020 0.000 1.108 213 L CA 0.258 55.096 54.840 -0.004 0.000 1.214 213 L CB 0.718 42.772 42.059 -0.008 0.000 1.806 213 L HN 0.214 nan 8.230 nan 0.000 0.610 214 H N 0.061 119.060 119.070 -0.118 0.000 2.917 214 H HA 0.454 5.010 4.556 0.000 0.000 0.279 214 H C -2.388 172.856 175.328 -0.141 0.000 1.211 214 H CA -1.524 54.440 56.048 -0.141 0.000 1.534 214 H CB 1.436 31.071 29.762 -0.211 0.000 1.581 214 H HN -0.106 nan 8.280 nan 0.000 0.510 215 P HA -0.092 nan 4.420 nan 0.000 0.219 215 P C 0.800 177.975 177.300 -0.209 0.000 1.150 215 P CA 0.832 63.828 63.100 -0.173 0.000 0.814 215 P CB 0.415 32.025 31.700 -0.149 0.000 0.787 216 D N -1.122 119.046 120.400 -0.386 0.000 2.392 216 D HA -0.061 4.579 4.640 0.000 0.000 0.228 216 D C 1.610 177.849 176.300 -0.103 0.000 1.003 216 D CA 0.233 54.080 54.000 -0.255 0.000 0.917 216 D CB -0.549 40.066 40.800 -0.308 0.000 0.890 216 D HN -0.040 nan 8.370 nan 0.000 0.532 217 L N 1.057 122.256 121.223 -0.040 0.000 2.158 217 L HA -0.239 4.101 4.340 0.000 0.000 0.249 217 L C 2.401 178.984 176.870 -0.479 0.000 1.097 217 L CA 2.373 57.117 54.840 -0.160 0.000 0.844 217 L CB -1.302 40.638 42.059 -0.198 0.000 0.940 217 L HN 0.201 nan 8.230 nan 0.000 0.436 218 G N -2.679 105.654 108.800 -0.778 0.000 2.744 218 G HA2 -0.069 3.891 3.960 0.000 0.000 0.211 218 G HA3 -0.069 3.891 3.960 0.000 0.000 0.211 218 G C 0.466 175.091 174.900 -0.458 0.000 1.143 218 G CA 0.667 44.945 45.100 -1.369 0.000 0.788 218 G HN 0.434 nan 8.290 nan 0.000 0.534 219 T N 2.894 117.305 114.554 -0.239 0.000 2.739 219 T HA 0.308 4.658 4.350 0.000 0.000 0.298 219 T C -0.513 174.157 174.700 -0.051 0.000 0.929 219 T CA -0.557 61.488 62.100 -0.091 0.000 1.014 219 T CB 0.691 69.519 68.868 -0.067 0.000 0.914 219 T HN 0.361 nan 8.240 nan 0.000 0.509 220 D N 3.307 123.700 120.400 -0.012 0.000 2.629 220 D HA -0.016 4.624 4.640 0.000 0.000 0.228 220 D C 0.666 176.970 176.300 0.007 0.000 1.127 220 D CA 0.193 54.200 54.000 0.013 0.000 0.855 220 D CB 0.342 41.161 40.800 0.032 0.000 1.180 220 D HN 0.577 nan 8.370 nan 0.000 0.484 221 K N -0.729 119.679 120.400 0.015 0.000 3.223 221 K HA -0.099 4.221 4.320 0.000 0.000 0.249 221 K C -1.287 175.319 176.600 0.010 0.000 1.358 221 K CA 0.485 56.778 56.287 0.009 0.000 0.826 221 K CB -1.083 31.416 32.500 -0.001 0.000 1.868 221 K HN 0.773 nan 8.250 nan 0.000 0.533 222 D N 1.046 121.463 120.400 0.028 0.000 2.316 222 D HA 0.162 4.802 4.640 0.000 0.000 0.245 222 D C 0.622 176.973 176.300 0.086 0.000 1.171 222 D CA -0.399 53.640 54.000 0.066 0.000 0.856 222 D CB 1.315 42.193 40.800 0.131 0.000 1.090 222 D HN -0.014 nan 8.370 nan 0.000 0.476 223 K N 1.437 121.885 120.400 0.079 0.000 2.209 223 K HA -0.173 4.147 4.320 0.000 0.000 0.204 223 K C 1.400 178.053 176.600 0.087 0.000 1.048 223 K CA 1.018 57.346 56.287 0.069 0.000 0.940 223 K CB 0.154 32.687 32.500 0.054 0.000 0.729 223 K HN 0.497 nan 8.250 nan 0.000 0.451 224 E N 0.288 120.569 120.200 0.135 0.000 2.371 224 E HA -0.077 4.273 4.350 0.000 0.000 0.194 224 E C -0.218 176.458 176.600 0.128 0.000 1.012 224 E CA 0.064 56.539 56.400 0.126 0.000 0.860 224 E CB 0.382 30.150 29.700 0.113 0.000 0.811 224 E HN 0.069 nan 8.360 nan 0.000 0.502 225 Q N -0.910 118.969 119.800 0.132 0.000 2.463 225 Q HA -0.244 4.096 4.340 0.000 0.000 0.299 225 Q C -0.128 175.944 176.000 0.120 0.000 1.353 225 Q CA 0.488 56.352 55.803 0.101 0.000 0.828 225 Q CB -1.795 26.977 28.738 0.057 0.000 1.157 225 Q HN 0.619 nan 8.270 nan 0.000 0.436 226 W N 0.599 121.853 121.300 -0.077 0.000 2.825 226 W HA -0.051 4.609 4.660 0.000 0.000 0.243 226 W C 1.436 177.921 176.519 -0.057 0.000 1.293 226 W CA 1.049 58.337 57.345 -0.095 0.000 1.403 226 W CB 0.065 29.400 29.460 -0.207 0.000 1.134 226 W HN 0.300 nan 8.180 nan 0.000 0.666 227 K N 1.206 121.666 120.400 0.099 0.000 2.296 227 K HA -0.205 4.115 4.320 0.000 0.000 0.200 227 K C 1.612 178.359 176.600 0.245 0.000 1.048 227 K CA 1.396 57.787 56.287 0.172 0.000 0.966 227 K CB -0.047 32.522 32.500 0.114 0.000 0.754 227 K HN -0.004 nan 8.250 nan 0.000 0.466 228 E N 0.290 120.559 120.200 0.115 0.000 2.418 228 E HA -0.086 4.264 4.350 0.000 0.000 0.197 228 E C 1.379 178.023 176.600 0.074 0.000 1.026 228 E CA 0.522 56.972 56.400 0.083 0.000 0.862 228 E CB 0.145 29.860 29.700 0.024 0.000 0.799 228 E HN 0.074 nan 8.360 nan 0.000 0.518 229 V N -0.053 119.903 119.914 0.069 0.000 2.323 229 V HA -0.206 3.914 4.120 0.000 0.000 0.244 229 V C 2.213 178.492 176.094 0.310 0.000 1.041 229 V CA 2.078 64.431 62.300 0.087 0.000 1.025 229 V CB -0.766 30.989 31.823 -0.114 0.000 0.656 229 V HN 0.462 nan 8.190 nan 0.000 0.451 230 H N 0.521 119.804 119.070 0.354 0.000 2.353 230 H HA -0.126 4.430 4.556 0.000 0.000 0.300 230 H C 2.318 177.701 175.328 0.092 0.000 1.090 230 H CA 1.880 58.004 56.048 0.126 0.000 1.327 230 H CB -0.033 29.746 29.762 0.030 0.000 1.383 230 H HN 0.123 nan 8.280 nan 0.000 0.508 231 K N 0.493 120.990 120.400 0.162 0.000 2.063 231 K HA -0.202 4.118 4.320 0.000 0.000 0.208 231 K C 2.188 178.792 176.600 0.005 0.000 1.048 231 K CA 1.792 58.124 56.287 0.074 0.000 0.928 231 K CB -0.154 32.416 32.500 0.116 0.000 0.713 231 K HN 0.518 nan 8.250 nan 0.000 0.442 232 Q N 0.069 119.886 119.800 0.029 0.000 2.297 232 Q HA -0.066 4.274 4.340 0.000 0.000 0.204 232 Q C 1.969 177.969 176.000 -0.001 0.000 0.962 232 Q CA 0.511 56.328 55.803 0.023 0.000 0.879 232 Q CB 0.303 29.061 28.738 0.032 0.000 0.947 232 Q HN 0.084 nan 8.270 nan 0.000 0.462 233 V N -0.446 119.441 119.914 -0.046 0.000 2.270 233 V HA -0.229 3.891 4.120 0.000 0.000 0.245 233 V C 2.126 178.124 176.094 -0.161 0.000 1.043 233 V CA 1.360 63.605 62.300 -0.090 0.000 1.014 233 V CB -0.277 31.459 31.823 -0.145 0.000 0.645 233 V HN 0.201 nan 8.190 nan 0.000 0.447 234 V N -0.171 119.593 119.914 -0.250 0.000 2.568 234 V HA -0.245 3.875 4.120 0.000 0.000 0.253 234 V C 2.163 178.234 176.094 -0.039 0.000 1.072 234 V CA 2.139 64.329 62.300 -0.184 0.000 1.084 234 V CB -0.473 31.264 31.823 -0.144 0.000 0.676 234 V HN 0.661 nan 8.190 nan 0.000 0.469 235 E N -1.813 118.415 120.200 0.046 0.000 2.465 235 E HA 0.042 4.392 4.350 0.000 0.000 0.209 235 E C 2.183 178.854 176.600 0.118 0.000 0.951 235 E CA 0.447 56.981 56.400 0.224 0.000 0.997 235 E CB 0.352 30.156 29.700 0.173 0.000 1.025 235 E HN 0.384 nan 8.360 nan 0.000 0.500 236 S N 1.355 117.070 115.700 0.026 0.000 2.372 236 S HA -0.284 4.186 4.470 0.000 0.000 0.227 236 S C 2.115 176.703 174.600 -0.019 0.000 1.044 236 S CA 1.553 59.759 58.200 0.010 0.000 1.050 236 S CB -0.162 63.039 63.200 0.002 0.000 0.901 236 S HN 0.417 nan 8.310 nan 0.000 0.447 237 A N 0.340 123.107 122.820 -0.089 0.000 1.849 237 A HA -0.162 4.158 4.320 0.000 0.000 0.217 237 A C 1.842 179.371 177.584 -0.092 0.000 1.202 237 A CA 2.083 54.038 52.037 -0.137 0.000 0.629 237 A CB -1.454 17.394 19.000 -0.254 0.000 0.834 237 A HN 0.693 nan 8.150 nan 0.000 0.447 238 Y N -0.400 119.885 120.300 -0.026 0.000 2.139 238 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 238 Y C 2.592 178.478 175.900 -0.023 0.000 1.179 238 Y CA 1.868 59.954 58.100 -0.023 0.000 1.161 238 Y CB -0.272 38.173 38.460 -0.025 0.000 0.970 238 Y HN 0.479 nan 8.280 nan 0.000 0.511 239 E N -0.002 120.274 120.200 0.127 0.000 2.047 239 E HA -0.172 4.178 4.350 0.000 0.000 0.191 239 E C 2.188 178.798 176.600 0.017 0.000 0.987 239 E CA 1.486 57.923 56.400 0.062 0.000 0.799 239 E CB -0.100 29.627 29.700 0.045 0.000 0.752 239 E HN 0.251 nan 8.360 nan 0.000 0.449 240 V N 1.625 121.535 119.914 -0.008 0.000 2.515 240 V HA -0.256 3.864 4.120 0.000 0.000 0.250 240 V C 2.314 178.368 176.094 -0.066 0.000 1.058 240 V CA 1.260 63.532 62.300 -0.047 0.000 1.064 240 V CB -0.405 31.381 31.823 -0.062 0.000 0.675 240 V HN 0.341 nan 8.190 nan 0.000 0.461 241 I N 0.218 120.769 120.570 -0.031 0.000 2.163 241 I HA -0.316 3.854 4.170 0.000 0.000 0.243 241 I C 2.605 178.718 176.117 -0.007 0.000 1.085 241 I CA 2.136 63.427 61.300 -0.015 0.000 1.347 241 I CB -0.515 37.506 38.000 0.034 0.000 1.044 241 I HN 0.341 nan 8.210 nan 0.000 0.408 242 K N 0.993 121.402 120.400 0.016 0.000 2.025 242 K HA -0.183 4.137 4.320 0.000 0.000 0.207 242 K C 2.216 178.809 176.600 -0.012 0.000 1.049 242 K CA 1.220 57.515 56.287 0.012 0.000 0.933 242 K CB 0.083 32.597 32.500 0.024 0.000 0.714 242 K HN 0.118 nan 8.250 nan 0.000 0.438 243 L N 1.536 122.743 121.223 -0.026 0.000 2.017 243 L HA -0.172 4.168 4.340 0.000 0.000 0.208 243 L C 2.118 178.947 176.870 -0.069 0.000 1.073 243 L CA 2.114 56.931 54.840 -0.039 0.000 0.745 243 L CB -0.801 41.235 42.059 -0.039 0.000 0.894 243 L HN 0.416 nan 8.230 nan 0.000 0.432 244 K N -2.768 117.556 120.400 -0.127 0.000 2.440 244 K HA 0.386 4.706 4.320 0.000 0.000 0.207 244 K C 1.232 177.673 176.600 -0.266 0.000 1.112 244 K CA 0.734 56.891 56.287 -0.218 0.000 1.036 244 K CB 0.951 33.251 32.500 -0.333 0.000 0.935 244 K HN 0.133 nan 8.250 nan 0.000 0.564 245 G N 0.886 109.597 108.800 -0.148 0.000 2.284 245 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 245 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 245 G C -0.136 174.828 174.900 0.107 0.000 1.009 245 G CA 0.229 45.337 45.100 0.014 0.000 0.625 245 G HN 0.490 nan 8.290 nan 0.000 0.501 246 Y N -1.002 119.273 120.300 -0.041 0.000 2.750 246 Y HA 0.715 5.265 4.550 0.000 0.000 0.335 246 Y C -0.237 175.612 175.900 -0.086 0.000 1.252 246 Y CA -0.597 57.464 58.100 -0.065 0.000 1.064 246 Y CB 0.555 38.964 38.460 -0.086 0.000 1.321 246 Y HN 0.728 nan 8.280 nan 0.000 0.451 247 T N -1.436 113.164 114.554 0.076 0.000 2.912 247 T HA 0.707 5.057 4.350 0.000 0.000 0.288 247 T C 0.067 174.776 174.700 0.015 0.000 1.030 247 T CA 0.096 62.178 62.100 -0.031 0.000 1.020 247 T CB 1.717 70.564 68.868 -0.035 0.000 1.056 247 T HN 1.542 nan 8.240 nan 0.000 0.480 248 S N 0.206 115.824 115.700 -0.137 0.000 4.257 248 S HA 0.059 4.529 4.470 0.000 0.000 0.208 248 S C 1.158 175.605 174.600 -0.254 0.000 1.152 248 S CA -0.344 57.694 58.200 -0.270 0.000 1.110 248 S CB -0.909 62.006 63.200 -0.474 0.000 1.434 248 S HN 0.773 nan 8.310 nan 0.000 0.509 249 W N 3.124 124.443 121.300 0.031 0.000 2.302 249 W HA 0.006 4.666 4.660 0.000 0.000 0.320 249 W C 3.022 179.532 176.519 -0.015 0.000 1.241 249 W CA 1.309 58.655 57.345 0.001 0.000 1.264 249 W CB -0.593 28.856 29.460 -0.018 0.000 1.154 249 W HN 0.558 nan 8.180 nan 0.000 0.483 250 A N 0.094 123.015 122.820 0.168 0.000 1.898 250 A HA -0.185 4.135 4.320 0.000 0.000 0.216 250 A C 1.893 179.503 177.584 0.044 0.000 1.181 250 A CA 1.760 53.843 52.037 0.077 0.000 0.620 250 A CB -0.951 18.062 19.000 0.022 0.000 0.819 250 A HN 0.284 nan 8.150 nan 0.000 0.442 251 I N 0.269 120.848 120.570 0.016 0.000 2.226 251 I HA -0.116 4.054 4.170 0.000 0.000 0.245 251 I C 2.302 178.421 176.117 0.004 0.000 1.100 251 I CA 1.728 63.024 61.300 -0.006 0.000 1.374 251 I CB -0.813 37.167 38.000 -0.033 0.000 1.057 251 I HN 0.215 nan 8.210 nan 0.000 0.413 252 G N 0.601 109.412 108.800 0.018 0.000 2.459 252 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 252 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 252 G C 1.677 176.612 174.900 0.059 0.000 1.183 252 G CA 1.269 46.392 45.100 0.038 0.000 0.776 252 G HN 0.476 nan 8.290 nan 0.000 0.552 253 L N 1.533 122.808 121.223 0.086 0.000 2.042 253 L HA -0.125 4.215 4.340 0.000 0.000 0.210 253 L C 3.329 180.226 176.870 0.045 0.000 1.076 253 L CA 1.656 56.538 54.840 0.070 0.000 0.749 253 L CB -0.517 41.587 42.059 0.075 0.000 0.893 253 L HN 0.436 nan 8.230 nan 0.000 0.432 254 S N -0.809 114.911 115.700 0.033 0.000 2.368 254 S HA -0.139 4.331 4.470 0.000 0.000 0.225 254 S C 1.955 176.551 174.600 -0.006 0.000 1.030 254 S CA 1.216 59.427 58.200 0.019 0.000 0.999 254 S CB -0.839 62.369 63.200 0.012 0.000 0.844 254 S HN 0.161 nan 8.310 nan 0.000 0.459 255 V N 2.551 122.459 119.914 -0.009 0.000 2.343 255 V HA -0.081 4.039 4.120 0.000 0.000 0.247 255 V C 3.146 179.229 176.094 -0.018 0.000 1.051 255 V CA 1.632 63.918 62.300 -0.022 0.000 1.036 255 V CB -1.449 30.364 31.823 -0.018 0.000 0.654 255 V HN 0.683 nan 8.190 nan 0.000 0.451 256 A N -0.210 122.613 122.820 0.005 0.000 1.972 256 A HA -0.275 4.045 4.320 0.000 0.000 0.219 256 A C 2.006 179.595 177.584 0.009 0.000 1.169 256 A CA 2.010 54.055 52.037 0.013 0.000 0.635 256 A CB -0.612 18.407 19.000 0.032 0.000 0.810 256 A HN 0.585 nan 8.150 nan 0.000 0.446 257 D N -0.149 120.256 120.400 0.009 0.000 2.144 257 D HA -0.103 4.537 4.640 0.000 0.000 0.199 257 D C 1.834 178.098 176.300 -0.060 0.000 0.984 257 D CA 1.091 55.105 54.000 0.023 0.000 0.834 257 D CB -0.145 40.698 40.800 0.071 0.000 0.955 257 D HN 0.449 nan 8.370 nan 0.000 0.465 258 L N -0.121 121.011 121.223 -0.151 0.000 2.056 258 L HA -0.056 4.284 4.340 0.000 0.000 0.207 258 L C 2.584 179.386 176.870 -0.113 0.000 1.078 258 L CA 1.062 55.744 54.840 -0.263 0.000 0.749 258 L CB -0.579 41.357 42.059 -0.204 0.000 0.901 258 L HN 0.046 nan 8.230 nan 0.000 0.433 259 A N 0.033 122.823 122.820 -0.050 0.000 1.933 259 A HA -0.259 4.061 4.320 0.000 0.000 0.218 259 A C 2.253 179.840 177.584 0.005 0.000 1.175 259 A CA 1.814 53.844 52.037 -0.013 0.000 0.628 259 A CB -0.517 18.483 19.000 -0.001 0.000 0.814 259 A HN 0.487 nan 8.150 nan 0.000 0.444 260 E N 0.050 120.258 120.200 0.013 0.000 2.049 260 E HA -0.188 4.162 4.350 0.000 0.000 0.198 260 E C 2.120 178.751 176.600 0.051 0.000 1.007 260 E CA 1.650 58.073 56.400 0.037 0.000 0.809 260 E CB -0.162 29.570 29.700 0.053 0.000 0.749 260 E HN 0.536 nan 8.360 nan 0.000 0.450 261 S N 0.240 115.979 115.700 0.064 0.000 2.368 261 S HA -0.141 4.329 4.470 0.000 0.000 0.225 261 S C 1.938 176.579 174.600 0.068 0.000 1.030 261 S CA 1.218 59.481 58.200 0.105 0.000 0.999 261 S CB -0.237 63.089 63.200 0.211 0.000 0.844 261 S HN 0.287 nan 8.310 nan 0.000 0.459 262 I N 1.414 122.007 120.570 0.038 0.000 2.133 262 I HA -0.182 3.988 4.170 0.000 0.000 0.238 262 I C 2.377 178.514 176.117 0.033 0.000 1.074 262 I CA 1.064 62.384 61.300 0.034 0.000 1.342 262 I CB -0.336 37.677 38.000 0.022 0.000 1.053 262 I HN 0.267 nan 8.210 nan 0.000 0.404 263 M N 0.326 119.943 119.600 0.029 0.000 2.229 263 M HA -0.143 4.337 4.480 0.000 0.000 0.264 263 M C 1.747 178.064 176.300 0.028 0.000 1.063 263 M CA 1.643 56.958 55.300 0.026 0.000 1.114 263 M CB -0.933 31.681 32.600 0.024 0.000 1.387 263 M HN 0.210 nan 8.290 nan 0.000 0.420 264 K N 0.070 120.491 120.400 0.034 0.000 2.374 264 K HA 0.048 4.368 4.320 0.000 0.000 0.196 264 K C 0.285 176.908 176.600 0.039 0.000 1.023 264 K CA -0.174 56.134 56.287 0.036 0.000 1.103 264 K CB -0.114 32.410 32.500 0.040 0.000 0.848 264 K HN 0.191 nan 8.250 nan 0.000 0.528 265 N N 1.472 120.196 118.700 0.041 0.000 2.727 265 N HA -0.190 4.550 4.740 0.000 0.000 0.249 265 N C 0.232 175.770 175.510 0.047 0.000 1.048 265 N CA 0.296 53.371 53.050 0.041 0.000 0.714 265 N CB -1.376 37.129 38.487 0.031 0.000 0.959 265 N HN 0.259 nan 8.380 nan 0.000 0.544 266 L N -0.394 120.866 121.223 0.062 0.000 2.156 266 L HA 0.064 4.404 4.340 0.000 0.000 0.208 266 L C 1.187 178.095 176.870 0.064 0.000 1.095 266 L CA 0.843 55.722 54.840 0.064 0.000 0.770 266 L CB -0.201 41.908 42.059 0.082 0.000 0.914 266 L HN 0.336 nan 8.230 nan 0.000 0.439 267 R N 0.490 121.037 120.500 0.078 0.000 3.418 267 R HA -0.122 4.218 4.340 0.000 0.000 0.274 267 R C -0.206 176.137 176.300 0.071 0.000 1.108 267 R CA 0.242 56.385 56.100 0.072 0.000 0.741 267 R CB -1.582 28.746 30.300 0.046 0.000 1.223 267 R HN 0.442 nan 8.270 nan 0.000 0.434 268 R N -0.107 120.453 120.500 0.101 0.000 2.546 268 R HA 0.518 4.858 4.340 0.000 0.000 0.266 268 R C 0.282 176.582 176.300 0.000 0.000 1.086 268 R CA -0.733 55.383 56.100 0.027 0.000 1.160 268 R CB 1.003 31.297 30.300 -0.010 0.000 1.138 268 R HN -0.098 nan 8.270 nan 0.000 0.567 269 V N 2.340 122.196 119.914 -0.097 0.000 2.370 269 V HA 0.297 4.417 4.120 0.000 0.000 0.279 269 V C -0.120 175.977 176.094 0.005 0.000 1.029 269 V CA -0.481 61.838 62.300 0.031 0.000 0.870 269 V CB 0.965 32.850 31.823 0.103 0.000 0.984 269 V HN 0.663 nan 8.190 nan 0.000 0.451 270 H N 4.907 124.181 119.070 0.340 0.000 2.768 270 H HA 0.405 4.961 4.556 0.000 0.000 0.371 270 H C -2.733 172.845 175.328 0.417 0.000 1.151 270 H CA -2.223 54.026 56.048 0.336 0.000 1.165 270 H CB 2.731 32.591 29.762 0.164 0.000 1.722 270 H HN 0.329 nan 8.280 nan 0.000 0.543 271 P HA 0.045 nan 4.420 nan 0.000 0.273 271 P C -0.262 177.187 177.300 0.248 0.000 1.428 271 P CA -0.140 63.211 63.100 0.419 0.000 0.995 271 P CB 0.246 32.163 31.700 0.361 0.000 1.286 272 V N 0.339 120.380 119.914 0.211 0.000 3.074 272 V HA 0.588 4.708 4.120 0.000 0.000 0.314 272 V C 0.151 176.329 176.094 0.141 0.000 1.117 272 V CA -1.140 61.248 62.300 0.147 0.000 1.014 272 V CB 1.851 33.750 31.823 0.128 0.000 1.057 272 V HN 0.180 nan 8.190 nan 0.000 0.438 273 S N 1.400 117.186 115.700 0.143 0.000 2.505 273 S HA 0.572 5.042 4.470 0.000 0.000 0.276 273 S C 0.013 174.767 174.600 0.256 0.000 1.274 273 S CA 0.160 58.476 58.200 0.194 0.000 1.053 273 S CB 0.463 63.796 63.200 0.222 0.000 0.919 273 S HN 1.134 nan 8.310 nan 0.000 0.490 274 T N 3.068 117.721 114.554 0.164 0.000 2.883 274 T HA 0.387 4.737 4.350 0.000 0.000 0.296 274 T C -0.497 173.936 174.700 -0.445 0.000 1.117 274 T CA -0.801 61.315 62.100 0.026 0.000 1.006 274 T CB 0.904 69.767 68.868 -0.008 0.000 1.191 274 T HN 0.448 nan 8.240 nan 0.000 0.508 275 M N 4.212 123.191 119.600 -1.036 0.000 2.869 275 M HA 0.244 4.724 4.480 0.000 0.000 0.299 275 M C -0.455 175.488 176.300 -0.595 0.000 1.508 275 M CA -0.724 53.743 55.300 -1.388 0.000 1.551 275 M CB -1.639 30.002 32.600 -1.598 0.000 1.384 275 M HN 0.501 nan 8.290 nan 0.000 0.491 276 I N 2.552 122.898 120.570 -0.374 0.000 2.234 276 I HA 0.309 4.479 4.170 0.000 0.000 0.287 276 I C 0.181 176.229 176.117 -0.114 0.000 1.131 276 I CA -0.268 60.938 61.300 -0.156 0.000 1.335 276 I CB -0.385 37.605 38.000 -0.017 0.000 1.511 276 I HN 0.244 nan 8.210 nan 0.000 0.588 277 K N 4.161 124.476 120.400 -0.141 0.000 2.334 277 K HA 0.595 4.915 4.320 0.000 0.000 0.265 277 K C 0.661 177.221 176.600 -0.067 0.000 1.039 277 K CA 0.108 56.340 56.287 -0.092 0.000 0.920 277 K CB 0.704 33.153 32.500 -0.084 0.000 1.160 277 K HN 0.813 nan 8.250 nan 0.000 0.451 278 G N 3.438 112.207 108.800 -0.050 0.000 2.175 278 G HA2 -0.177 3.783 3.960 0.000 0.000 0.182 278 G HA3 -0.177 3.783 3.960 0.000 0.000 0.182 278 G C 0.127 174.985 174.900 -0.070 0.000 1.003 278 G CA 0.002 45.070 45.100 -0.053 0.000 0.666 278 G HN 0.540 nan 8.290 nan 0.000 0.506 279 L N -1.034 120.154 121.223 -0.058 0.000 2.766 279 L HA 0.593 4.933 4.340 0.000 0.000 0.242 279 L C 1.038 177.704 176.870 -0.340 0.000 1.136 279 L CA 0.555 55.297 54.840 -0.164 0.000 0.933 279 L CB 0.123 42.110 42.059 -0.120 0.000 1.241 279 L HN 0.400 nan 8.230 nan 0.000 0.522 280 Y N -1.732 118.534 120.300 -0.056 0.000 2.613 280 Y HA 0.471 5.021 4.550 0.000 0.000 0.204 280 Y C 1.402 177.274 175.900 -0.046 0.000 2.350 280 Y CA -0.521 57.551 58.100 -0.047 0.000 1.082 280 Y CB -0.178 38.256 38.460 -0.044 0.000 1.952 280 Y HN -0.330 nan 8.280 nan 0.000 0.363 281 G N 2.003 110.904 108.800 0.169 0.000 3.636 281 G HA2 0.338 4.298 3.960 0.000 0.000 0.260 281 G HA3 0.338 4.298 3.960 0.000 0.000 0.260 281 G C 0.756 175.669 174.900 0.022 0.000 1.014 281 G CA 0.137 45.272 45.100 0.058 0.000 1.797 281 G HN 0.521 nan 8.290 nan 0.000 0.637 282 I N -1.160 119.417 120.570 0.012 0.000 4.346 282 I HA -0.160 4.010 4.170 0.000 0.000 0.059 282 I C 1.774 177.841 176.117 -0.084 0.000 0.717 282 I CA 1.694 62.976 61.300 -0.030 0.000 1.161 282 I CB 0.123 38.098 38.000 -0.042 0.000 1.008 282 I HN 0.368 nan 8.210 nan 0.000 0.439 283 K N -0.817 119.513 120.400 -0.117 0.000 5.156 283 K HA -0.167 4.154 4.320 0.000 0.000 0.459 283 K C -0.576 175.837 176.600 -0.312 0.000 0.348 283 K CA 1.836 58.011 56.287 -0.188 0.000 1.969 283 K CB -1.982 30.407 32.500 -0.185 0.000 0.562 283 K HN 0.937 nan 8.250 nan 0.000 0.599 284 D N 0.513 120.697 120.400 -0.360 0.000 2.450 284 D HA 0.288 4.928 4.640 0.000 0.000 0.238 284 D C -0.989 175.189 176.300 -0.204 0.000 1.020 284 D CA -0.452 53.200 54.000 -0.580 0.000 1.010 284 D CB 1.079 41.214 40.800 -1.109 0.000 1.342 284 D HN 0.130 nan 8.370 nan 0.000 0.530 285 D N 0.596 120.992 120.400 -0.006 0.000 2.470 285 D HA 0.278 4.918 4.640 0.000 0.000 0.226 285 D C -0.473 176.025 176.300 0.330 0.000 1.196 285 D CA 0.172 54.348 54.000 0.294 0.000 0.979 285 D CB 0.464 41.671 40.800 0.678 0.000 1.059 285 D HN -0.063 nan 8.370 nan 0.000 0.515 286 V N 2.084 122.073 119.914 0.125 0.000 2.823 286 V HA 0.470 4.590 4.120 0.000 0.000 0.312 286 V C -0.407 175.719 176.094 0.053 0.000 1.072 286 V CA -0.951 61.448 62.300 0.166 0.000 0.937 286 V CB 1.865 33.764 31.823 0.126 0.000 1.013 286 V HN 0.225 nan 8.190 nan 0.000 0.430 287 F N 5.187 125.174 119.950 0.062 0.000 2.427 287 F HA 0.815 5.342 4.527 0.000 0.000 0.346 287 F C -0.286 175.537 175.800 0.038 0.000 1.120 287 F CA -0.664 57.359 58.000 0.038 0.000 1.033 287 F CB 1.662 40.704 39.000 0.070 0.000 1.126 287 F HN 0.317 nan 8.300 nan 0.000 0.462 288 L N -0.367 120.945 121.223 0.148 0.000 2.540 288 L HA 0.602 4.942 4.340 0.000 0.000 0.256 288 L C -0.556 176.362 176.870 0.081 0.000 1.001 288 L CA -1.245 53.660 54.840 0.108 0.000 0.843 288 L CB 1.135 43.226 42.059 0.052 0.000 1.436 288 L HN 0.257 nan 8.230 nan 0.000 0.410 289 S N 0.334 116.086 115.700 0.086 0.000 2.516 289 S HA 0.628 5.098 4.470 0.000 0.000 0.282 289 S C -0.114 174.528 174.600 0.071 0.000 1.286 289 S CA -0.401 57.858 58.200 0.099 0.000 1.066 289 S CB 0.725 64.000 63.200 0.125 0.000 0.884 289 S HN 0.515 nan 8.310 nan 0.000 0.491 290 V N 4.987 124.960 119.914 0.099 0.000 2.971 290 V HA 0.380 4.500 4.120 0.000 0.000 0.309 290 V C -2.544 173.620 176.094 0.118 0.000 1.130 290 V CA -2.341 60.011 62.300 0.086 0.000 0.964 290 V CB 2.477 34.354 31.823 0.091 0.000 1.029 290 V HN 0.537 nan 8.190 nan 0.000 0.427 291 P HA 0.108 nan 4.420 nan 0.000 0.256 291 P C -0.893 176.432 177.300 0.042 0.000 1.189 291 P CA 0.223 63.314 63.100 -0.016 0.000 0.808 291 P CB -0.205 31.198 31.700 -0.496 0.000 0.793 292 C N 4.910 124.300 119.300 0.149 0.000 2.435 292 C HA 0.462 4.922 4.460 0.000 0.000 0.333 292 C C 0.800 175.878 174.990 0.147 0.000 1.202 292 C CA -0.781 58.309 59.018 0.121 0.000 1.830 292 C CB 0.920 28.738 27.740 0.129 0.000 2.326 292 C HN 0.468 nan 8.230 nan 0.000 0.507 293 I N 3.269 123.898 120.570 0.099 0.000 2.281 293 I HA 0.144 4.314 4.170 0.000 0.000 0.293 293 I C -0.487 175.701 176.117 0.118 0.000 1.085 293 I CA -0.086 61.275 61.300 0.101 0.000 1.257 293 I CB 0.224 38.255 38.000 0.053 0.000 1.430 293 I HN 0.367 nan 8.210 nan 0.000 0.489 294 L N 6.259 127.587 121.223 0.175 0.000 2.305 294 L HA 0.665 5.005 4.340 0.000 0.000 0.281 294 L C 0.607 177.542 176.870 0.109 0.000 1.085 294 L CA 0.419 55.346 54.840 0.145 0.000 0.813 294 L CB 1.133 43.298 42.059 0.176 0.000 1.157 294 L HN 0.670 nan 8.230 nan 0.000 0.436 295 G N 1.875 110.720 108.800 0.075 0.000 2.731 295 G HA2 0.260 4.220 3.960 0.000 0.000 0.309 295 G HA3 0.260 4.220 3.960 0.000 0.000 0.309 295 G C -0.065 174.861 174.900 0.042 0.000 1.273 295 G CA 0.200 45.335 45.100 0.058 0.000 0.798 295 G HN 0.535 nan 8.290 nan 0.000 0.509 296 Q N -0.938 118.881 119.800 0.033 0.000 2.291 296 Q HA 0.005 4.345 4.340 0.000 0.000 0.206 296 Q C 0.568 176.578 176.000 0.016 0.000 0.976 296 Q CA 1.764 57.581 55.803 0.023 0.000 0.875 296 Q CB -0.149 28.599 28.738 0.018 0.000 0.927 296 Q HN 0.383 nan 8.270 nan 0.000 0.450 297 N N 0.449 119.160 118.700 0.019 0.000 2.389 297 N HA 0.281 5.021 4.740 0.000 0.000 0.260 297 N C -0.043 175.482 175.510 0.024 0.000 1.191 297 N CA 0.361 53.418 53.050 0.011 0.000 0.885 297 N CB 1.400 39.891 38.487 0.007 0.000 1.162 297 N HN 0.483 nan 8.380 nan 0.000 0.512 298 G N 1.226 110.048 108.800 0.036 0.000 2.550 298 G HA2 -0.325 3.635 3.960 0.000 0.000 0.277 298 G HA3 -0.325 3.635 3.960 0.000 0.000 0.277 298 G C -0.123 174.813 174.900 0.060 0.000 1.190 298 G CA -0.434 44.698 45.100 0.053 0.000 0.971 298 G HN 0.231 nan 8.290 nan 0.000 0.559 299 I N 2.483 123.093 120.570 0.066 0.000 2.329 299 I HA 0.293 4.463 4.170 0.000 0.000 0.295 299 I C 1.651 177.795 176.117 0.044 0.000 1.109 299 I CA 0.731 62.069 61.300 0.063 0.000 1.297 299 I CB 1.239 39.278 38.000 0.065 0.000 1.433 299 I HN 0.632 nan 8.210 nan 0.000 0.509 300 S N 3.099 118.823 115.700 0.040 0.000 2.503 300 S HA 0.224 4.694 4.470 0.000 0.000 0.215 300 S C 0.434 175.044 174.600 0.017 0.000 1.003 300 S CA -0.148 58.068 58.200 0.026 0.000 0.910 300 S CB 0.288 63.503 63.200 0.025 0.000 0.790 300 S HN 0.546 nan 8.310 nan 0.000 0.514 301 D N -0.059 120.353 120.400 0.020 0.000 2.602 301 D HA 0.540 5.180 4.640 0.000 0.000 0.236 301 D C -1.864 174.439 176.300 0.005 0.000 1.209 301 D CA -0.476 53.528 54.000 0.006 0.000 0.831 301 D CB 2.294 43.096 40.800 0.003 0.000 1.478 301 D HN 0.071 nan 8.370 nan 0.000 0.438 302 L N 0.882 122.097 121.223 -0.013 0.000 2.370 302 L HA 0.415 4.755 4.340 0.000 0.000 0.266 302 L C -0.797 176.049 176.870 -0.040 0.000 1.002 302 L CA -0.774 54.057 54.840 -0.015 0.000 0.818 302 L CB 2.234 44.283 42.059 -0.017 0.000 1.325 302 L HN 0.156 nan 8.230 nan 0.000 0.418 303 V N 3.278 123.161 119.914 -0.052 0.000 2.364 303 V HA 0.270 4.390 4.120 0.000 0.000 0.272 303 V C 0.126 176.179 176.094 -0.068 0.000 1.036 303 V CA -0.748 61.497 62.300 -0.093 0.000 0.880 303 V CB 1.209 32.925 31.823 -0.177 0.000 0.991 303 V HN 0.580 nan 8.190 nan 0.000 0.460 304 K N 4.635 124.982 120.400 -0.088 0.000 2.243 304 K HA 0.204 4.524 4.320 0.000 0.000 0.232 304 K C -0.283 176.286 176.600 -0.052 0.000 1.237 304 K CA -0.227 55.994 56.287 -0.110 0.000 1.161 304 K CB 0.261 32.668 32.500 -0.156 0.000 1.505 304 K HN 0.489 nan 8.250 nan 0.000 0.271 305 V N 2.725 122.661 119.914 0.036 0.000 2.509 305 V HA -0.087 4.033 4.120 0.000 0.000 0.297 305 V C 1.113 177.253 176.094 0.077 0.000 1.014 305 V CA 0.178 62.492 62.300 0.023 0.000 1.127 305 V CB 0.055 31.892 31.823 0.023 0.000 0.925 305 V HN 0.654 nan 8.190 nan 0.000 0.480 306 T N 5.949 120.516 114.554 0.022 0.000 2.752 306 T HA 0.523 4.873 4.350 0.000 0.000 0.295 306 T C -0.475 174.259 174.700 0.057 0.000 0.923 306 T CA -0.447 61.674 62.100 0.035 0.000 1.112 306 T CB -0.043 68.829 68.868 0.007 0.000 0.884 306 T HN 0.369 nan 8.240 nan 0.000 0.525 307 L N 3.674 124.950 121.223 0.088 0.000 2.332 307 L HA 0.590 4.930 4.340 0.000 0.000 0.269 307 L C 1.461 178.366 176.870 0.058 0.000 1.016 307 L CA -1.245 53.637 54.840 0.070 0.000 0.809 307 L CB 1.849 43.951 42.059 0.072 0.000 1.280 307 L HN 0.869 nan 8.230 nan 0.000 0.447 308 T N -3.017 111.567 114.554 0.051 0.000 2.793 308 T HA 0.151 4.501 4.350 0.000 0.000 0.299 308 T C 1.087 175.812 174.700 0.041 0.000 1.038 308 T CA -0.359 61.770 62.100 0.048 0.000 0.948 308 T CB 0.844 69.746 68.868 0.057 0.000 1.231 308 T HN 0.474 nan 8.240 nan 0.000 0.538 309 S N 0.294 116.015 115.700 0.036 0.000 2.357 309 S HA -0.072 4.398 4.470 0.000 0.000 0.221 309 S C 2.072 176.688 174.600 0.027 0.000 1.031 309 S CA 1.233 59.451 58.200 0.030 0.000 0.982 309 S CB -0.514 62.701 63.200 0.025 0.000 0.853 309 S HN 0.773 nan 8.310 nan 0.000 0.458 310 E N 1.049 121.267 120.200 0.030 0.000 2.106 310 E HA -0.156 4.194 4.350 0.000 0.000 0.192 310 E C 2.053 178.662 176.600 0.015 0.000 0.984 310 E CA 0.935 57.351 56.400 0.027 0.000 0.806 310 E CB -0.141 29.583 29.700 0.040 0.000 0.750 310 E HN 0.545 nan 8.360 nan 0.000 0.458 311 E N 0.953 121.162 120.200 0.014 0.000 2.047 311 E HA -0.172 4.178 4.350 0.000 0.000 0.191 311 E C 2.133 178.715 176.600 -0.030 0.000 0.987 311 E CA 0.730 57.120 56.400 -0.016 0.000 0.799 311 E CB 0.094 29.785 29.700 -0.014 0.000 0.752 311 E HN 0.197 nan 8.360 nan 0.000 0.449 312 E N 0.238 120.439 120.200 0.002 0.000 2.049 312 E HA -0.242 4.108 4.350 0.000 0.000 0.198 312 E C 2.089 178.686 176.600 -0.005 0.000 1.007 312 E CA 1.244 57.653 56.400 0.014 0.000 0.809 312 E CB -0.177 29.554 29.700 0.052 0.000 0.749 312 E HN 0.225 nan 8.360 nan 0.000 0.450 313 A N 0.976 123.798 122.820 0.003 0.000 2.019 313 A HA -0.170 4.150 4.320 0.000 0.000 0.219 313 A C 2.090 179.669 177.584 -0.009 0.000 1.164 313 A CA 1.182 53.219 52.037 0.001 0.000 0.644 313 A CB -0.370 18.635 19.000 0.009 0.000 0.805 313 A HN 0.098 nan 8.150 nan 0.000 0.449 314 R N -1.186 119.302 120.500 -0.019 0.000 2.073 314 R HA -0.095 4.245 4.340 0.000 0.000 0.234 314 R C 1.783 178.059 176.300 -0.040 0.000 1.134 314 R CA 1.377 57.462 56.100 -0.026 0.000 0.952 314 R CB -0.358 29.918 30.300 -0.039 0.000 0.850 314 R HN 0.408 nan 8.270 nan 0.000 0.433 315 L N 1.051 122.232 121.223 -0.071 0.000 2.093 315 L HA -0.137 4.203 4.340 0.000 0.000 0.208 315 L C 1.866 178.707 176.870 -0.049 0.000 1.085 315 L CA 1.741 56.525 54.840 -0.092 0.000 0.755 315 L CB -0.473 41.469 42.059 -0.194 0.000 0.904 315 L HN 0.065 nan 8.230 nan 0.000 0.435 316 K N -0.359 120.023 120.400 -0.031 0.000 2.002 316 K HA -0.209 4.111 4.320 0.000 0.000 0.209 316 K C 2.030 178.630 176.600 0.000 0.000 1.048 316 K CA 1.345 57.625 56.287 -0.012 0.000 0.930 316 K CB -0.266 32.232 32.500 -0.005 0.000 0.714 316 K HN 0.101 nan 8.250 nan 0.000 0.438 317 K N 0.620 121.022 120.400 0.003 0.000 2.442 317 K HA -0.090 4.230 4.320 0.000 0.000 0.199 317 K C 1.855 178.468 176.600 0.021 0.000 1.044 317 K CA 0.959 57.254 56.287 0.014 0.000 0.941 317 K CB 0.094 32.602 32.500 0.013 0.000 0.759 317 K HN -0.007 nan 8.250 nan 0.000 0.472 318 S N -0.698 115.010 115.700 0.013 0.000 2.460 318 S HA 0.127 4.597 4.470 0.000 0.000 0.226 318 S C 1.705 176.329 174.600 0.041 0.000 1.057 318 S CA 0.548 58.762 58.200 0.023 0.000 0.948 318 S CB 0.102 63.307 63.200 0.009 0.000 0.822 318 S HN 0.464 nan 8.310 nan 0.000 0.512 319 A N 1.783 124.620 122.820 0.029 0.000 1.978 319 A HA -0.150 4.170 4.320 0.000 0.000 0.220 319 A C 1.714 179.353 177.584 0.090 0.000 1.170 319 A CA 1.917 53.983 52.037 0.048 0.000 0.636 319 A CB -0.636 18.368 19.000 0.008 0.000 0.810 319 A HN 0.440 nan 8.150 nan 0.000 0.448 320 D N -0.514 119.928 120.400 0.070 0.000 2.077 320 D HA -0.081 4.559 4.640 0.000 0.000 0.196 320 D C 2.118 178.500 176.300 0.137 0.000 0.986 320 D CA 1.955 56.017 54.000 0.104 0.000 0.829 320 D CB -0.941 39.897 40.800 0.063 0.000 0.983 320 D HN 0.373 nan 8.370 nan 0.000 0.453 321 T N 1.747 116.354 114.554 0.088 0.000 2.653 321 T HA -0.171 4.179 4.350 0.000 0.000 0.268 321 T C 1.917 176.663 174.700 0.078 0.000 1.035 321 T CA 0.755 62.899 62.100 0.074 0.000 1.154 321 T CB -0.302 68.597 68.868 0.051 0.000 0.862 321 T HN -0.017 nan 8.240 nan 0.000 0.441 322 L N 0.223 121.500 121.223 0.090 0.000 1.976 322 L HA -0.008 4.332 4.340 0.000 0.000 0.209 322 L C 2.188 179.103 176.870 0.076 0.000 1.071 322 L CA 1.469 56.355 54.840 0.077 0.000 0.746 322 L CB -1.449 40.666 42.059 0.093 0.000 0.890 322 L HN 0.534 nan 8.230 nan 0.000 0.432 323 W N 0.672 121.941 121.300 -0.051 0.000 2.342 323 W HA -0.199 4.461 4.660 0.000 0.000 0.297 323 W C 1.992 178.491 176.519 -0.032 0.000 1.213 323 W CA 1.646 58.951 57.345 -0.067 0.000 1.251 323 W CB -0.424 29.011 29.460 -0.041 0.000 1.136 323 W HN 0.299 nan 8.180 nan 0.000 0.526 324 G N 0.951 109.800 108.800 0.082 0.000 2.442 324 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 324 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 324 G C 1.482 176.330 174.900 -0.085 0.000 1.141 324 G CA 1.253 46.357 45.100 0.006 0.000 0.763 324 G HN 0.332 nan 8.290 nan 0.000 0.554 325 I N -0.209 120.317 120.570 -0.074 0.000 2.852 325 I HA -0.018 4.152 4.170 0.000 0.000 0.264 325 I C 2.724 178.775 176.117 -0.110 0.000 1.179 325 I CA 0.487 61.746 61.300 -0.067 0.000 1.480 325 I CB 0.010 37.994 38.000 -0.026 0.000 1.111 325 I HN 0.147 nan 8.210 nan 0.000 0.441 326 Q N 0.585 120.257 119.800 -0.214 0.000 2.369 326 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 326 Q C 1.924 177.736 176.000 -0.312 0.000 0.963 326 Q CA 0.854 56.518 55.803 -0.232 0.000 0.894 326 Q CB 0.067 28.499 28.738 -0.510 0.000 0.965 326 Q HN 0.414 nan 8.270 nan 0.000 0.475 327 K N 1.164 121.301 120.400 -0.439 0.000 2.062 327 K HA -0.165 4.155 4.320 0.000 0.000 0.205 327 K C 1.519 178.013 176.600 -0.177 0.000 1.051 327 K CA 1.412 57.467 56.287 -0.387 0.000 0.941 327 K CB 0.115 32.418 32.500 -0.327 0.000 0.719 327 K HN 0.267 nan 8.250 nan 0.000 0.440 328 E N 0.649 120.781 120.200 -0.113 0.000 2.416 328 E HA -0.028 4.322 4.350 0.000 0.000 0.189 328 E C -0.450 176.139 176.600 -0.019 0.000 1.091 328 E CA -0.049 56.319 56.400 -0.054 0.000 0.889 328 E CB 0.084 29.764 29.700 -0.035 0.000 1.015 328 E HN -0.030 nan 8.360 nan 0.000 0.479 329 L N 2.809 124.030 121.223 -0.003 0.000 2.307 329 L HA 0.098 4.438 4.340 0.000 0.000 0.282 329 L C 0.924 177.825 176.870 0.051 0.000 1.051 329 L CA -0.474 54.429 54.840 0.106 0.000 0.804 329 L CB 1.486 43.719 42.059 0.289 0.000 1.197 329 L HN 0.210 nan 8.230 nan 0.000 0.431 330 Q N 5.223 125.091 119.800 0.114 0.000 1.893 330 Q HA 0.043 4.383 4.340 0.000 0.000 0.752 330 Q C 0.490 176.446 176.000 -0.074 0.000 0.969 330 Q CA 0.106 55.930 55.803 0.035 0.000 0.742 330 Q CB -0.532 28.261 28.738 0.091 0.000 3.246 330 Q HN 0.511 nan 8.270 nan 0.000 0.230 331 F N 0.000 119.937 119.950 -0.022 0.000 2.286 331 F HA 0.000 4.527 4.527 0.000 0.000 0.279 331 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 331 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574