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 3no1_1_B DATA FIRST_RESID 20 DATA SEQUENCE LTITRIETIP XVAXXXXXXX XXXXXXXXRA TIVTRVHTDA GIIGEAYTGD DATA SEQUENCE EHETXFDIDR IIHEELAPTL IGQDAXAIER LWDSGYKVTF DILRDRRLGL DATA SEQUENCE VALAAVNTAI WDAVGKALKX PLWKLWGGYR NELPXIAIGG YYGEPLGSIA DATA SEQUENCE DEXHNYQELG LAGVKFKVGG LSAAEDAARI TAAREAAGDD FIICIDANQG DATA SEQUENCE YKPAVAVDLS RRIADLNIRW FEEPVEWHND KRSXRDVRYQ GSVPVCAGQT DATA SEQUENCE EFSASGCRDL XETGAIDVCN FDSSWSGGPT AWLRTAAIAT SYDVQXGHHE DATA SEQUENCE EPQVSTHLLA SQPHGTIAEC FHPDRDPFWW NXITNRPKLN NGTLTLSDRP DATA SEQUENCE GLGWDLNWDY IDQY 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.863 176.870 -0.012 0.000 1.165 20 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 20 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 21 T N 4.093 118.644 114.554 -0.004 0.000 2.902 21 T HA 0.390 4.738 4.350 -0.002 0.000 0.301 21 T C 0.723 175.430 174.700 0.013 0.000 1.012 21 T CA 0.315 62.416 62.100 0.003 0.000 1.151 21 T CB 0.317 69.188 68.868 0.006 0.000 0.946 21 T HN 0.348 nan 8.240 nan 0.000 0.542 22 I N 3.873 124.452 120.570 0.015 0.000 2.452 22 I HA 0.100 4.268 4.170 -0.002 0.000 0.287 22 I C 1.754 177.895 176.117 0.041 0.000 1.079 22 I CA -0.159 61.160 61.300 0.031 0.000 1.387 22 I CB 1.073 39.089 38.000 0.026 0.000 1.404 22 I HN 0.833 nan 8.210 nan 0.000 0.522 23 T N 2.970 117.561 114.554 0.062 0.000 2.990 23 T HA 0.198 4.546 4.350 -0.002 0.000 0.249 23 T C 0.640 175.371 174.700 0.051 0.000 1.039 23 T CA -0.211 61.919 62.100 0.050 0.000 1.036 23 T CB 0.418 69.312 68.868 0.044 0.000 0.994 23 T HN 0.617 nan 8.240 nan 0.000 0.489 24 R N 0.261 120.819 120.500 0.097 0.000 2.604 24 R HA 0.472 4.811 4.340 -0.002 0.000 0.261 24 R C -2.170 174.246 176.300 0.194 0.000 1.080 24 R CA -0.747 55.407 56.100 0.090 0.000 0.917 24 R CB 1.388 31.655 30.300 -0.054 0.000 1.252 24 R HN 0.116 nan 8.270 nan 0.000 0.456 25 I N 3.534 124.206 120.570 0.170 0.000 2.355 25 I HA 0.320 4.489 4.170 -0.002 0.000 0.288 25 I C -0.144 176.137 176.117 0.273 0.000 0.999 25 I CA -0.274 61.136 61.300 0.183 0.000 1.163 25 I CB 1.400 39.452 38.000 0.087 0.000 1.316 25 I HN 0.682 nan 8.210 nan 0.000 0.454 26 E N 5.550 125.924 120.200 0.290 0.000 2.222 26 E HA 0.652 5.001 4.350 -0.002 0.000 0.267 26 E C -1.163 175.592 176.600 0.257 0.000 0.884 26 E CA -0.466 56.123 56.400 0.316 0.000 0.764 26 E CB 2.037 31.938 29.700 0.335 0.000 1.169 26 E HN 0.643 nan 8.360 nan 0.000 0.413 27 T N 1.340 116.077 114.554 0.306 0.000 2.907 27 T HA 0.637 4.985 4.350 -0.002 0.000 0.292 27 T C -0.101 174.700 174.700 0.169 0.000 1.043 27 T CA -0.829 61.403 62.100 0.220 0.000 1.003 27 T CB 0.890 69.916 68.868 0.264 0.000 1.084 27 T HN 0.426 nan 8.240 nan 0.000 0.483 28 I N 2.364 122.975 120.570 0.068 0.000 2.583 28 I HA 0.316 4.485 4.170 -0.002 0.000 0.276 28 I C -2.619 173.471 176.117 -0.045 0.000 1.089 28 I CA -2.185 59.086 61.300 -0.048 0.000 1.103 28 I CB 1.674 39.531 38.000 -0.238 0.000 1.209 28 I HN 0.404 nan 8.210 nan 0.000 0.484 49 A N 2.063 124.896 122.820 0.022 0.000 2.475 49 A HA 0.876 5.195 4.320 -0.002 0.000 0.301 49 A C -1.001 176.621 177.584 0.062 0.000 1.059 49 A CA -0.291 51.765 52.037 0.031 0.000 0.710 49 A CB 2.312 21.091 19.000 -0.368 0.000 1.288 49 A HN 0.641 nan 8.150 nan 0.000 0.408 50 T N 0.341 114.835 114.554 -0.099 0.000 2.739 50 T HA 0.636 4.985 4.350 -0.002 0.000 0.303 50 T C -1.708 172.875 174.700 -0.194 0.000 1.389 50 T CA -0.349 61.627 62.100 -0.207 0.000 1.001 50 T CB 0.800 69.409 68.868 -0.432 0.000 1.436 50 T HN 0.609 nan 8.240 nan 0.000 0.500 51 I N 2.148 122.648 120.570 -0.117 0.000 2.465 51 I HA 0.503 4.671 4.170 -0.002 0.000 0.291 51 I C -0.525 175.568 176.117 -0.039 0.000 1.014 51 I CA -1.124 60.136 61.300 -0.067 0.000 1.093 51 I CB 2.139 40.130 38.000 -0.014 0.000 1.267 51 I HN 0.264 nan 8.210 nan 0.000 0.431 52 V N 5.307 125.186 119.914 -0.059 0.000 2.348 52 V HA 0.253 4.372 4.120 -0.002 0.000 0.270 52 V C 0.247 176.359 176.094 0.030 0.000 1.037 52 V CA -0.108 62.177 62.300 -0.026 0.000 0.872 52 V CB 1.197 32.946 31.823 -0.125 0.000 1.002 52 V HN 0.742 nan 8.190 nan 0.000 0.464 53 T N 6.757 121.343 114.554 0.054 0.000 2.829 53 T HA 0.593 4.942 4.350 -0.002 0.000 0.282 53 T C -0.151 174.594 174.700 0.075 0.000 0.990 53 T CA -0.586 61.553 62.100 0.064 0.000 1.028 53 T CB 0.861 69.756 68.868 0.046 0.000 0.951 53 T HN 0.583 nan 8.240 nan 0.000 0.460 54 R N 1.805 122.358 120.500 0.088 0.000 2.502 54 R HA 0.567 4.905 4.340 -0.002 0.000 0.300 54 R C -1.445 174.869 176.300 0.022 0.000 0.984 54 R CA -0.776 55.344 56.100 0.032 0.000 0.882 54 R CB 2.001 32.325 30.300 0.039 0.000 1.180 54 R HN 0.348 nan 8.270 nan 0.000 0.444 55 V N 4.497 124.388 119.914 -0.038 0.000 2.311 55 V HA 0.212 4.330 4.120 -0.002 0.000 0.275 55 V C 0.141 176.202 176.094 -0.056 0.000 1.022 55 V CA -0.679 61.629 62.300 0.013 0.000 0.830 55 V CB 0.746 32.580 31.823 0.019 0.000 1.012 55 V HN 0.678 nan 8.190 nan 0.000 0.452 56 H N 3.120 122.212 119.070 0.037 0.000 2.548 56 H HA 0.464 5.018 4.556 -0.002 0.000 0.331 56 H C 0.398 175.735 175.328 0.015 0.000 1.093 56 H CA -0.096 55.968 56.048 0.026 0.000 1.367 56 H CB 1.924 31.702 29.762 0.027 0.000 1.455 56 H HN 0.692 nan 8.280 nan 0.000 0.519 57 T N -1.610 113.005 114.554 0.101 0.000 2.927 57 T HA 0.024 4.372 4.350 -0.002 0.000 0.286 57 T C 1.138 175.869 174.700 0.051 0.000 1.040 57 T CA -0.880 61.254 62.100 0.056 0.000 1.010 57 T CB 1.498 70.377 68.868 0.018 0.000 1.177 57 T HN 0.599 nan 8.240 nan 0.000 0.546 58 D N 0.185 120.603 120.400 0.030 0.000 2.310 58 D HA 0.025 4.663 4.640 -0.002 0.000 0.212 58 D C 0.917 177.227 176.300 0.017 0.000 0.965 58 D CA 0.350 54.363 54.000 0.022 0.000 0.879 58 D CB -0.496 40.312 40.800 0.012 0.000 0.921 58 D HN 0.745 nan 8.370 nan 0.000 0.510 59 A N 0.058 122.886 122.820 0.013 0.000 2.252 59 A HA 0.572 4.890 4.320 -0.002 0.000 0.305 59 A C 1.566 179.159 177.584 0.014 0.000 1.097 59 A CA -0.105 51.936 52.037 0.007 0.000 0.849 59 A CB 0.770 19.768 19.000 -0.002 0.000 1.142 59 A HN 0.114 nan 8.150 nan 0.000 0.499 60 G N -0.368 108.438 108.800 0.009 0.000 2.653 60 G HA2 0.100 4.058 3.960 -0.002 0.000 0.212 60 G HA3 0.100 4.058 3.960 -0.002 0.000 0.212 60 G C 0.460 175.365 174.900 0.008 0.000 1.138 60 G CA 0.154 45.262 45.100 0.013 0.000 0.782 60 G HN 0.589 nan 8.290 nan 0.000 0.535 61 I N 1.760 122.329 120.570 -0.002 0.000 2.533 61 I HA 0.094 4.262 4.170 -0.002 0.000 0.284 61 I C -0.290 175.807 176.117 -0.033 0.000 1.109 61 I CA -0.112 61.177 61.300 -0.018 0.000 1.412 61 I CB 1.012 38.998 38.000 -0.023 0.000 1.396 61 I HN -0.109 nan 8.210 nan 0.000 0.543 62 I N 6.001 126.533 120.570 -0.062 0.000 2.410 62 I HA 0.309 4.477 4.170 -0.002 0.000 0.286 62 I C 0.632 176.695 176.117 -0.090 0.000 1.009 62 I CA -0.301 60.916 61.300 -0.139 0.000 1.111 62 I CB 1.118 38.990 38.000 -0.213 0.000 1.262 62 I HN 0.548 nan 8.210 nan 0.000 0.443 63 G N 5.927 114.680 108.800 -0.079 0.000 2.370 63 G HA2 0.570 4.528 3.960 -0.002 0.000 0.272 63 G HA3 0.570 4.528 3.960 -0.002 0.000 0.272 63 G C -0.392 174.501 174.900 -0.011 0.000 1.208 63 G CA -0.189 44.893 45.100 -0.029 0.000 0.856 63 G HN 0.742 nan 8.290 nan 0.000 0.500 64 E N 0.304 120.521 120.200 0.028 0.000 2.372 64 E HA 0.731 5.079 4.350 -0.002 0.000 0.279 64 E C -0.943 175.707 176.600 0.084 0.000 0.946 64 E CA -1.221 55.217 56.400 0.064 0.000 0.769 64 E CB 2.033 31.795 29.700 0.103 0.000 1.230 64 E HN 1.002 nan 8.360 nan 0.000 0.442 65 A N 1.091 123.962 122.820 0.085 0.000 2.583 65 A HA 0.553 4.872 4.320 -0.002 0.000 0.292 65 A C -2.003 175.620 177.584 0.064 0.000 1.045 65 A CA -0.983 51.091 52.037 0.062 0.000 0.672 65 A CB 0.689 19.711 19.000 0.038 0.000 1.283 65 A HN 0.774 nan 8.150 nan 0.000 0.419 66 Y N -0.803 119.486 120.300 -0.018 0.000 2.420 66 Y HA 0.916 5.466 4.550 -0.002 0.000 0.334 66 Y C 0.095 175.957 175.900 -0.063 0.000 1.094 66 Y CA -0.548 57.490 58.100 -0.102 0.000 1.126 66 Y CB 1.834 40.156 38.460 -0.231 0.000 1.217 66 Y HN 0.833 nan 8.280 nan 0.000 0.462 67 T N 1.626 116.227 114.554 0.079 0.000 2.932 67 T HA 0.604 4.953 4.350 -0.002 0.000 0.318 67 T C -0.387 174.331 174.700 0.030 0.000 1.265 67 T CA 0.198 62.311 62.100 0.021 0.000 1.036 67 T CB 0.665 69.543 68.868 0.018 0.000 1.209 67 T HN 1.928 nan 8.240 nan 0.000 0.484 68 G N 2.768 111.575 108.800 0.012 0.000 2.785 68 G HA2 -0.071 3.887 3.960 -0.002 0.000 0.685 68 G HA3 -0.071 3.887 3.960 -0.002 0.000 0.685 68 G C -0.576 174.310 174.900 -0.023 0.000 1.480 68 G CA 0.079 45.157 45.100 -0.037 0.000 0.915 68 G HN 0.841 nan 8.290 nan 0.000 0.576 69 D N 0.712 121.063 120.400 -0.081 0.000 3.018 69 D HA 0.335 4.974 4.640 -0.002 0.000 0.331 69 D C 0.023 176.290 176.300 -0.056 0.000 1.334 69 D CA -0.304 53.675 54.000 -0.036 0.000 0.900 69 D CB 0.079 40.856 40.800 -0.039 0.000 1.059 69 D HN 0.320 nan 8.370 nan 0.000 0.498 70 E N 0.331 120.508 120.200 -0.038 0.000 2.146 70 E HA 0.158 4.507 4.350 -0.002 0.000 0.282 70 E C 0.256 176.881 176.600 0.040 0.000 0.989 70 E CA -0.282 56.114 56.400 -0.006 0.000 0.799 70 E CB 1.836 31.530 29.700 -0.009 0.000 1.088 70 E HN 0.517 nan 8.360 nan 0.000 0.397 71 H N 2.285 121.319 119.070 -0.060 0.000 2.326 71 H HA 0.084 4.638 4.556 -0.003 0.000 0.272 71 H C 0.831 176.108 175.328 -0.086 0.000 0.949 71 H CA -0.083 55.918 56.048 -0.078 0.000 1.175 71 H CB 0.880 30.618 29.762 -0.039 0.000 1.462 71 H HN 0.251 nan 8.280 nan 0.000 0.514 72 E N 0.993 121.181 120.200 -0.021 0.000 2.153 72 E HA -0.066 4.283 4.350 -0.002 0.000 0.194 72 E C 1.177 177.765 176.600 -0.021 0.000 0.988 72 E CA 1.124 57.477 56.400 -0.077 0.000 0.811 72 E CB -0.092 29.585 29.700 -0.038 0.000 0.746 72 E HN 0.498 nan 8.360 nan 0.000 0.466 76 D N 1.213 121.723 120.400 0.183 0.000 2.162 76 D HA 0.087 4.726 4.640 -0.002 0.000 0.203 76 D C 2.319 178.677 176.300 0.098 0.000 0.967 76 D CA 1.295 55.372 54.000 0.127 0.000 0.840 76 D CB 0.228 41.082 40.800 0.091 0.000 0.972 76 D HN 0.253 nan 8.370 nan 0.000 0.482 77 I N 0.979 121.594 120.570 0.076 0.000 2.252 77 I HA -0.229 3.939 4.170 -0.002 0.000 0.245 77 I C 2.122 178.281 176.117 0.070 0.000 1.102 77 I CA 0.990 62.324 61.300 0.057 0.000 1.385 77 I CB -0.075 37.947 38.000 0.037 0.000 1.064 77 I HN -0.143 nan 8.210 nan 0.000 0.414 78 D N 0.816 121.286 120.400 0.116 0.000 2.144 78 D HA -0.217 4.422 4.640 -0.002 0.000 0.199 78 D C 2.309 178.742 176.300 0.221 0.000 0.984 78 D CA 1.194 55.302 54.000 0.179 0.000 0.834 78 D CB 0.024 40.992 40.800 0.280 0.000 0.955 78 D HN 0.057 nan 8.370 nan 0.000 0.465 79 R N -0.215 120.398 120.500 0.189 0.000 2.075 79 R HA -0.094 4.245 4.340 -0.002 0.000 0.232 79 R C 2.039 178.405 176.300 0.110 0.000 1.126 79 R CA 0.970 57.167 56.100 0.162 0.000 0.963 79 R CB -0.096 30.280 30.300 0.126 0.000 0.858 79 R HN 0.201 nan 8.270 nan 0.000 0.435 80 I N 1.149 121.759 120.570 0.067 0.000 2.142 80 I HA -0.286 3.883 4.170 -0.002 0.000 0.240 80 I C 2.375 178.489 176.117 -0.005 0.000 1.078 80 I CA 1.382 62.695 61.300 0.022 0.000 1.343 80 I CB -1.118 36.883 38.000 0.003 0.000 1.046 80 I HN 0.244 nan 8.210 nan 0.000 0.405 81 I N 0.230 120.780 120.570 -0.034 0.000 2.113 81 I HA -0.377 3.791 4.170 -0.002 0.000 0.242 81 I C 2.734 178.755 176.117 -0.161 0.000 1.064 81 I CA 1.671 62.892 61.300 -0.131 0.000 1.320 81 I CB -0.706 37.157 38.000 -0.229 0.000 1.028 81 I HN 0.319 nan 8.210 nan 0.000 0.406 82 H N 0.465 119.558 119.070 0.039 0.000 2.395 82 H HA -0.039 4.516 4.556 -0.002 0.000 0.299 82 H C 2.015 177.357 175.328 0.023 0.000 1.070 82 H CA 1.255 57.324 56.048 0.036 0.000 1.356 82 H CB 0.029 29.819 29.762 0.047 0.000 1.401 82 H HN 0.513 nan 8.280 nan 0.000 0.524 83 E N 0.128 120.403 120.200 0.125 0.000 2.216 83 E HA -0.026 4.322 4.350 -0.002 0.000 0.192 83 E C 1.536 178.153 176.600 0.029 0.000 0.973 83 E CA 0.337 56.779 56.400 0.071 0.000 0.851 83 E CB 0.422 30.158 29.700 0.060 0.000 0.804 83 E HN 0.564 nan 8.360 nan 0.000 0.477 84 E N 0.298 120.503 120.200 0.007 0.000 2.256 84 E HA 0.089 4.437 4.350 -0.002 0.000 0.198 84 E C 2.091 178.665 176.600 -0.042 0.000 0.908 84 E CA 0.060 56.444 56.400 -0.026 0.000 0.915 84 E CB 0.345 30.017 29.700 -0.046 0.000 0.890 84 E HN 0.073 nan 8.360 nan 0.000 0.484 85 L N 0.999 122.193 121.223 -0.047 0.000 2.102 85 L HA 0.043 4.381 4.340 -0.002 0.000 0.202 85 L C 2.628 179.479 176.870 -0.033 0.000 1.076 85 L CA 0.821 55.628 54.840 -0.056 0.000 0.761 85 L CB -0.378 41.641 42.059 -0.068 0.000 0.921 85 L HN 0.107 nan 8.230 nan 0.000 0.444 86 A N 0.758 123.566 122.820 -0.020 0.000 1.948 86 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 86 A C -0.152 177.442 177.584 0.017 0.000 1.177 86 A CA 1.878 53.921 52.037 0.011 0.000 0.636 86 A CB -1.819 17.216 19.000 0.058 0.000 0.815 86 A HN 0.277 nan 8.150 nan 0.000 0.449 87 P HA -0.092 nan 4.420 nan 0.000 0.222 87 P C 1.398 178.698 177.300 0.000 0.000 1.147 87 P CA 1.813 64.918 63.100 0.009 0.000 0.790 87 P CB -0.137 31.566 31.700 0.005 0.000 0.780 88 T N -5.091 109.457 114.554 -0.010 0.000 3.086 88 T HA 0.196 4.545 4.350 -0.002 0.000 0.250 88 T C 1.320 176.017 174.700 -0.005 0.000 1.074 88 T CA 0.258 62.350 62.100 -0.013 0.000 0.988 88 T CB -0.589 68.261 68.868 -0.031 0.000 0.988 88 T HN 0.004 nan 8.240 nan 0.000 0.530 89 L N -0.262 120.962 121.223 0.000 0.000 2.519 89 L HA 0.520 4.859 4.340 -0.002 0.000 0.194 89 L C 0.831 177.709 176.870 0.013 0.000 1.072 89 L CA -0.288 54.556 54.840 0.006 0.000 0.845 89 L CB -0.038 42.026 42.059 0.008 0.000 1.138 89 L HN 0.134 nan 8.230 nan 0.000 0.487 90 I N 1.680 122.262 120.570 0.021 0.000 2.742 90 I HA 0.022 4.191 4.170 -0.002 0.000 0.287 90 I C 1.268 177.395 176.117 0.017 0.000 1.186 90 I CA 1.109 62.424 61.300 0.025 0.000 1.417 90 I CB 0.128 38.147 38.000 0.032 0.000 1.377 90 I HN 0.504 nan 8.210 nan 0.000 0.556 91 G N 3.870 112.679 108.800 0.016 0.000 2.176 91 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.232 91 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.232 91 G C 0.161 175.066 174.900 0.007 0.000 0.986 91 G CA -0.468 44.638 45.100 0.011 0.000 0.643 91 G HN 0.525 nan 8.290 nan 0.000 0.522 92 Q N 0.190 119.993 119.800 0.006 0.000 2.240 92 Q HA 0.493 4.832 4.340 -0.002 0.000 0.260 92 Q C -0.905 175.092 176.000 -0.004 0.000 1.018 92 Q CA -0.743 55.061 55.803 0.001 0.000 0.898 92 Q CB 1.273 30.012 28.738 0.001 0.000 1.301 92 Q HN 0.232 nan 8.270 nan 0.000 0.469 93 D N 0.625 121.019 120.400 -0.010 0.000 2.336 93 D HA 0.352 4.991 4.640 -0.002 0.000 0.249 93 D C -0.416 175.863 176.300 -0.036 0.000 1.213 93 D CA -0.022 53.967 54.000 -0.020 0.000 0.870 93 D CB 0.622 41.410 40.800 -0.020 0.000 1.076 93 D HN 0.540 nan 8.370 nan 0.000 0.483 97 I N 0.080 120.563 120.570 -0.145 0.000 2.151 97 I HA -0.234 3.934 4.170 -0.002 0.000 0.243 97 I C 2.398 178.515 176.117 -0.001 0.000 1.080 97 I CA 1.426 62.627 61.300 -0.165 0.000 1.339 97 I CB -0.045 37.694 38.000 -0.434 0.000 1.039 97 I HN 0.522 nan 8.210 nan 0.000 0.409 98 E N 0.598 120.807 120.200 0.014 0.000 2.110 98 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 98 E C 2.169 178.842 176.600 0.123 0.000 0.988 98 E CA 1.013 57.460 56.400 0.079 0.000 0.804 98 E CB -0.344 29.381 29.700 0.042 0.000 0.745 98 E HN 0.449 nan 8.360 nan 0.000 0.458 99 R N 0.458 121.001 120.500 0.071 0.000 2.073 99 R HA -0.071 4.267 4.340 -0.002 0.000 0.234 99 R C 2.592 178.941 176.300 0.083 0.000 1.134 99 R CA 0.936 57.076 56.100 0.067 0.000 0.952 99 R CB -0.208 30.112 30.300 0.032 0.000 0.850 99 R HN 0.123 nan 8.270 nan 0.000 0.433 100 L N -1.067 120.201 121.223 0.075 0.000 1.994 100 L HA -0.218 4.120 4.340 -0.002 0.000 0.208 100 L C 2.355 179.300 176.870 0.125 0.000 1.071 100 L CA 1.509 56.392 54.840 0.071 0.000 0.745 100 L CB -0.704 41.381 42.059 0.044 0.000 0.892 100 L HN 0.367 nan 8.230 nan 0.000 0.431 101 W N 1.581 122.886 121.300 0.008 0.000 2.335 101 W HA -0.281 4.379 4.660 -0.001 0.000 0.311 101 W C 2.355 178.907 176.519 0.054 0.000 1.213 101 W CA 2.151 59.524 57.345 0.046 0.000 1.274 101 W CB -0.183 29.311 29.460 0.057 0.000 1.148 101 W HN 0.255 nan 8.180 nan 0.000 0.498 102 D N -1.221 119.374 120.400 0.324 0.000 2.149 102 D HA -0.232 4.407 4.640 -0.002 0.000 0.198 102 D C 2.229 178.570 176.300 0.068 0.000 0.990 102 D CA 2.053 56.175 54.000 0.203 0.000 0.839 102 D CB -0.405 40.498 40.800 0.171 0.000 0.948 102 D HN 0.070 nan 8.370 nan 0.000 0.460 103 S N -1.647 114.073 115.700 0.034 0.000 2.395 103 S HA 0.034 4.502 4.470 -0.002 0.000 0.225 103 S C 1.962 176.503 174.600 -0.098 0.000 1.027 103 S CA 1.185 59.374 58.200 -0.019 0.000 0.965 103 S CB -0.376 62.822 63.200 -0.003 0.000 0.812 103 S HN 0.416 nan 8.310 nan 0.000 0.482 104 G N -0.906 107.812 108.800 -0.137 0.000 2.551 104 G HA2 -0.099 3.859 3.960 -0.002 0.000 0.216 104 G HA3 -0.099 3.859 3.960 -0.002 0.000 0.216 104 G C 1.143 175.838 174.900 -0.341 0.000 1.137 104 G CA 0.334 45.304 45.100 -0.216 0.000 0.798 104 G HN 0.561 nan 8.290 nan 0.000 0.536 105 Y N 2.724 122.669 120.300 -0.591 0.000 2.241 105 Y HA -0.267 4.284 4.550 0.001 0.000 0.286 105 Y C 2.769 178.213 175.900 -0.761 0.000 1.166 105 Y CA 1.917 59.590 58.100 -0.710 0.000 1.203 105 Y CB -0.045 38.037 38.460 -0.629 0.000 0.977 105 Y HN 0.398 nan 8.280 nan 0.000 0.529 106 K N -0.092 119.809 120.400 -0.832 0.000 2.362 106 K HA -0.154 4.164 4.320 -0.002 0.000 0.202 106 K C 1.575 177.632 176.600 -0.905 0.000 1.045 106 K CA 1.728 57.209 56.287 -1.343 0.000 0.936 106 K CB -1.144 30.953 32.500 -0.673 0.000 0.747 106 K HN 0.348 nan 8.250 nan 0.000 0.467 107 V N -0.154 119.420 119.914 -0.568 0.000 3.241 107 V HA -0.110 4.008 4.120 -0.002 0.000 0.269 107 V C 1.965 177.868 176.094 -0.319 0.000 1.151 107 V CA 1.610 63.704 62.300 -0.343 0.000 1.158 107 V CB -1.056 30.625 31.823 -0.235 0.000 0.764 107 V HN 0.553 nan 8.190 nan 0.000 0.508 108 T N -4.550 109.716 114.554 -0.481 0.000 3.086 108 T HA 0.204 4.553 4.350 -0.002 0.000 0.250 108 T C 1.269 175.943 174.700 -0.043 0.000 1.074 108 T CA 0.130 62.043 62.100 -0.311 0.000 0.988 108 T CB -0.349 68.230 68.868 -0.481 0.000 0.988 108 T HN 0.348 nan 8.240 nan 0.000 0.530 109 F N 1.919 121.708 119.950 -0.269 0.000 2.558 109 F HA 0.283 4.808 4.527 -0.004 0.000 0.298 109 F C 1.197 176.920 175.800 -0.130 0.000 1.119 109 F CA -1.097 56.793 58.000 -0.184 0.000 1.451 109 F CB -0.915 38.001 39.000 -0.141 0.000 1.091 109 F HN 0.213 nan 8.300 nan 0.000 0.563 110 D N 1.892 122.328 120.400 0.060 0.000 2.479 110 D HA -0.083 4.556 4.640 -0.002 0.000 0.257 110 D C 1.428 177.720 176.300 -0.013 0.000 1.230 110 D CA 0.229 54.236 54.000 0.012 0.000 0.912 110 D CB 0.579 41.369 40.800 -0.017 0.000 1.130 110 D HN -0.007 nan 8.370 nan 0.000 0.515 111 I N 4.145 124.708 120.570 -0.012 0.000 2.761 111 I HA -0.165 4.003 4.170 -0.002 0.000 0.261 111 I C 1.901 178.002 176.117 -0.027 0.000 1.198 111 I CA 0.536 61.819 61.300 -0.029 0.000 1.482 111 I CB -0.311 37.673 38.000 -0.026 0.000 1.100 111 I HN 0.460 nan 8.210 nan 0.000 0.445 112 L N 1.120 122.332 121.223 -0.018 0.000 2.591 112 L HA 0.092 4.431 4.340 -0.002 0.000 0.228 112 L C 0.969 177.831 176.870 -0.015 0.000 1.133 112 L CA 0.103 54.935 54.840 -0.013 0.000 0.880 112 L CB -0.348 41.708 42.059 -0.006 0.000 1.033 112 L HN 0.324 nan 8.230 nan 0.000 0.450 113 R N -1.921 118.564 120.500 -0.024 0.000 2.764 113 R HA 0.299 4.638 4.340 -0.002 0.000 0.270 113 R C -1.061 175.214 176.300 -0.041 0.000 1.014 113 R CA -0.976 55.111 56.100 -0.022 0.000 0.904 113 R CB 1.008 31.301 30.300 -0.011 0.000 1.236 113 R HN -0.256 nan 8.270 nan 0.000 0.466 114 D N 1.232 121.617 120.400 -0.025 0.000 2.520 114 D HA -0.042 4.597 4.640 -0.002 0.000 0.243 114 D C 0.662 176.920 176.300 -0.070 0.000 1.160 114 D CA 0.422 54.402 54.000 -0.035 0.000 0.877 114 D CB 0.870 41.684 40.800 0.023 0.000 1.150 114 D HN 0.550 nan 8.370 nan 0.000 0.494 115 R N 3.309 123.701 120.500 -0.180 0.000 2.193 115 R HA -0.095 4.244 4.340 -0.002 0.000 0.229 115 R C 1.737 177.967 176.300 -0.116 0.000 1.110 115 R CA 0.574 56.538 56.100 -0.226 0.000 0.988 115 R CB 0.232 30.253 30.300 -0.465 0.000 0.871 115 R HN 0.353 nan 8.270 nan 0.000 0.458 116 R N 0.451 120.940 120.500 -0.018 0.000 2.152 116 R HA -0.108 4.230 4.340 -0.002 0.000 0.232 116 R C 2.124 178.519 176.300 0.159 0.000 1.117 116 R CA 0.840 57.039 56.100 0.166 0.000 0.981 116 R CB -0.508 29.976 30.300 0.307 0.000 0.870 116 R HN 0.330 nan 8.270 nan 0.000 0.451 117 L N -0.824 120.451 121.223 0.086 0.000 1.994 117 L HA -0.109 4.229 4.340 -0.002 0.000 0.208 117 L C 2.512 179.407 176.870 0.042 0.000 1.071 117 L CA 1.711 56.592 54.840 0.069 0.000 0.745 117 L CB -1.031 41.052 42.059 0.039 0.000 0.892 117 L HN 0.269 nan 8.230 nan 0.000 0.431 118 G N 0.024 108.822 108.800 -0.003 0.000 2.418 118 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.217 118 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.217 118 G C 1.649 176.541 174.900 -0.015 0.000 1.158 118 G CA 0.507 45.581 45.100 -0.044 0.000 0.771 118 G HN 0.207 nan 8.290 nan 0.000 0.545 119 L N 0.206 121.453 121.223 0.039 0.000 2.083 119 L HA -0.080 4.259 4.340 -0.002 0.000 0.209 119 L C 2.964 179.931 176.870 0.161 0.000 1.083 119 L CA 0.422 55.334 54.840 0.120 0.000 0.752 119 L CB -0.403 41.772 42.059 0.194 0.000 0.899 119 L HN 0.090 nan 8.230 nan 0.000 0.433 120 V N -0.143 119.873 119.914 0.170 0.000 2.358 120 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 120 V C 2.709 178.861 176.094 0.097 0.000 1.047 120 V CA 1.702 64.098 62.300 0.159 0.000 1.035 120 V CB -0.757 31.157 31.823 0.153 0.000 0.658 120 V HN 0.468 nan 8.190 nan 0.000 0.452 121 A N -0.083 122.773 122.820 0.061 0.000 1.902 121 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 121 A C 2.147 179.745 177.584 0.023 0.000 1.181 121 A CA 1.994 54.046 52.037 0.025 0.000 0.623 121 A CB -0.566 18.432 19.000 -0.004 0.000 0.818 121 A HN 0.446 nan 8.150 nan 0.000 0.443 122 L N -0.233 121.001 121.223 0.019 0.000 2.083 122 L HA -0.025 4.313 4.340 -0.002 0.000 0.209 122 L C 2.587 179.535 176.870 0.130 0.000 1.083 122 L CA 2.123 56.971 54.840 0.013 0.000 0.752 122 L CB -0.802 41.218 42.059 -0.065 0.000 0.899 122 L HN 0.331 nan 8.230 nan 0.000 0.433 123 A N -0.504 122.418 122.820 0.170 0.000 1.930 123 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 123 A C 2.463 180.147 177.584 0.167 0.000 1.175 123 A CA 1.638 53.803 52.037 0.213 0.000 0.627 123 A CB -1.103 18.014 19.000 0.195 0.000 0.815 123 A HN 0.565 nan 8.150 nan 0.000 0.443 124 A N -0.531 122.356 122.820 0.112 0.000 1.865 124 A HA -0.061 4.257 4.320 -0.002 0.000 0.217 124 A C 2.253 179.893 177.584 0.092 0.000 1.191 124 A CA 1.942 54.029 52.037 0.083 0.000 0.623 124 A CB -1.068 17.959 19.000 0.046 0.000 0.826 124 A HN 0.399 nan 8.150 nan 0.000 0.444 125 V N 0.607 120.569 119.914 0.080 0.000 2.343 125 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 125 V C 2.419 178.594 176.094 0.135 0.000 1.051 125 V CA 2.383 64.728 62.300 0.075 0.000 1.036 125 V CB -1.024 30.820 31.823 0.034 0.000 0.654 125 V HN 0.765 nan 8.190 nan 0.000 0.451 126 N N -0.194 118.634 118.700 0.213 0.000 2.244 126 N HA -0.148 4.591 4.740 -0.002 0.000 0.183 126 N C 1.713 177.475 175.510 0.420 0.000 1.016 126 N CA 1.902 55.153 53.050 0.334 0.000 0.866 126 N CB -0.130 38.659 38.487 0.502 0.000 0.980 126 N HN 0.469 nan 8.380 nan 0.000 0.430 127 T N -0.671 114.080 114.554 0.329 0.000 2.857 127 T HA 0.051 4.400 4.350 -0.002 0.000 0.266 127 T C 1.843 176.698 174.700 0.258 0.000 1.048 127 T CA 1.067 63.361 62.100 0.322 0.000 1.139 127 T CB -0.432 68.549 68.868 0.188 0.000 0.874 127 T HN 0.378 nan 8.240 nan 0.000 0.455 128 A N 1.910 124.832 122.820 0.171 0.000 1.898 128 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 128 A C 2.300 179.944 177.584 0.099 0.000 1.181 128 A CA 1.499 53.602 52.037 0.111 0.000 0.620 128 A CB -0.685 18.359 19.000 0.074 0.000 0.819 128 A HN 0.616 nan 8.150 nan 0.000 0.442 129 I N -3.433 117.194 120.570 0.094 0.000 2.394 129 I HA -0.133 4.035 4.170 -0.002 0.000 0.251 129 I C 2.083 178.214 176.117 0.023 0.000 1.136 129 I CA 1.198 62.508 61.300 0.018 0.000 1.425 129 I CB -0.599 37.376 38.000 -0.043 0.000 1.079 129 I HN 0.420 nan 8.210 nan 0.000 0.425 130 W N 1.436 122.781 121.300 0.075 0.000 2.363 130 W HA -0.164 4.492 4.660 -0.006 0.000 0.296 130 W C 2.347 178.825 176.519 -0.069 0.000 1.212 130 W CA 1.506 58.892 57.345 0.069 0.000 1.260 130 W CB -0.270 29.334 29.460 0.240 0.000 1.131 130 W HN 0.310 nan 8.180 nan 0.000 0.530 131 D N -0.266 120.233 120.400 0.164 0.000 2.117 131 D HA -0.191 4.448 4.640 -0.002 0.000 0.197 131 D C 2.172 178.455 176.300 -0.029 0.000 0.987 131 D CA 2.025 56.020 54.000 -0.007 0.000 0.829 131 D CB -0.384 40.412 40.800 -0.006 0.000 0.961 131 D HN -0.000 nan 8.370 nan 0.000 0.460 132 A N -0.148 122.670 122.820 -0.004 0.000 1.902 132 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 132 A C 2.506 180.064 177.584 -0.043 0.000 1.181 132 A CA 1.666 53.685 52.037 -0.031 0.000 0.623 132 A CB -0.848 18.135 19.000 -0.029 0.000 0.818 132 A HN 0.224 nan 8.150 nan 0.000 0.443 133 V N -0.106 119.784 119.914 -0.039 0.000 2.358 133 V HA -0.156 3.963 4.120 -0.002 0.000 0.246 133 V C 2.811 178.877 176.094 -0.046 0.000 1.047 133 V CA 1.849 64.117 62.300 -0.053 0.000 1.035 133 V CB -1.444 30.323 31.823 -0.093 0.000 0.658 133 V HN 0.614 nan 8.190 nan 0.000 0.452 134 G N -0.144 108.624 108.800 -0.054 0.000 2.440 134 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 134 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 134 G C 1.674 176.491 174.900 -0.138 0.000 1.154 134 G CA 0.907 45.921 45.100 -0.145 0.000 0.767 134 G HN 0.476 nan 8.290 nan 0.000 0.552 135 K N 0.521 120.854 120.400 -0.112 0.000 2.057 135 K HA 0.091 4.409 4.320 -0.002 0.000 0.206 135 K C 2.962 179.518 176.600 -0.072 0.000 1.050 135 K CA 0.935 57.167 56.287 -0.093 0.000 0.935 135 K CB -0.225 32.230 32.500 -0.073 0.000 0.715 135 K HN 0.257 nan 8.250 nan 0.000 0.439 136 A N 1.261 124.044 122.820 -0.062 0.000 1.933 136 A HA -0.114 4.204 4.320 -0.002 0.000 0.218 136 A C 1.882 179.434 177.584 -0.054 0.000 1.175 136 A CA 1.289 53.296 52.037 -0.051 0.000 0.628 136 A CB -0.484 18.488 19.000 -0.046 0.000 0.814 136 A HN 0.193 nan 8.150 nan 0.000 0.444 137 L N -1.779 119.405 121.223 -0.065 0.000 2.611 137 L HA 0.099 4.437 4.340 -0.002 0.000 0.229 137 L C 0.271 177.091 176.870 -0.083 0.000 1.137 137 L CA -0.322 54.478 54.840 -0.066 0.000 0.901 137 L CB -0.370 41.651 42.059 -0.064 0.000 1.098 137 L HN 0.198 nan 8.230 nan 0.000 0.456 141 L N 0.858 121.583 121.223 -0.831 0.000 2.079 141 L HA -0.105 4.233 4.340 -0.002 0.000 0.210 141 L C 2.570 179.005 176.870 -0.727 0.000 1.081 141 L CA 1.897 56.045 54.840 -1.154 0.000 0.752 141 L CB -1.349 39.654 42.059 -1.760 0.000 0.896 141 L HN 0.719 nan 8.230 nan 0.000 0.433 142 W N -0.010 121.250 121.300 -0.067 0.000 2.364 142 W HA -0.220 4.439 4.660 -0.002 0.000 0.281 142 W C 2.046 178.600 176.519 0.059 0.000 1.219 142 W CA 1.161 58.583 57.345 0.129 0.000 1.220 142 W CB -0.849 28.697 29.460 0.143 0.000 1.127 142 W HN 0.253 nan 8.180 nan 0.000 0.556 143 K N 0.710 120.608 120.400 -0.835 0.000 2.128 143 K HA -0.088 4.231 4.320 -0.002 0.000 0.202 143 K C 2.270 178.674 176.600 -0.327 0.000 1.050 143 K CA 0.674 56.522 56.287 -0.733 0.000 0.966 143 K CB -0.332 31.422 32.500 -1.243 0.000 0.759 143 K HN 0.043 nan 8.250 nan 0.000 0.454 144 L N 0.546 121.529 121.223 -0.400 0.000 2.191 144 L HA -0.110 4.229 4.340 -0.002 0.000 0.212 144 L C 1.216 178.076 176.870 -0.018 0.000 1.103 144 L CA 1.398 56.100 54.840 -0.231 0.000 0.769 144 L CB -0.275 41.593 42.059 -0.319 0.000 0.908 144 L HN 0.343 nan 8.230 nan 0.000 0.438 145 W N -0.767 120.472 121.300 -0.102 0.000 3.256 145 W HA 0.441 5.098 4.660 -0.004 0.000 0.269 145 W C 1.568 178.106 176.519 0.032 0.000 1.310 145 W CA 0.594 57.892 57.345 -0.077 0.000 1.673 145 W CB -0.277 29.104 29.460 -0.133 0.000 1.115 145 W HN 0.390 nan 8.180 nan 0.000 0.686 146 G N -1.618 107.330 108.800 0.247 0.000 3.611 146 G HA2 0.005 3.964 3.960 -0.002 0.000 0.217 146 G HA3 0.005 3.964 3.960 -0.002 0.000 0.217 146 G C 0.959 176.000 174.900 0.235 0.000 1.023 146 G CA -0.154 45.085 45.100 0.232 0.000 0.887 146 G HN 0.442 nan 8.290 nan 0.000 0.420 147 G N -0.107 108.868 108.800 0.291 0.000 2.249 147 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.273 147 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.273 147 G C 0.798 175.929 174.900 0.385 0.000 1.036 147 G CA 1.182 46.504 45.100 0.369 0.000 0.824 147 G HN 1.484 nan 8.290 nan 0.000 0.504 148 Y N 0.839 121.296 120.300 0.263 0.000 2.128 148 Y HA 0.007 4.556 4.550 -0.003 0.000 0.284 148 Y C 1.642 177.638 175.900 0.159 0.000 1.154 148 Y CA 2.417 60.629 58.100 0.187 0.000 1.149 148 Y CB 0.164 38.725 38.460 0.169 0.000 0.976 148 Y HN 0.794 nan 8.280 nan 0.000 0.505 149 R N -1.102 119.478 120.500 0.133 0.000 2.747 149 R HA 0.264 4.603 4.340 -0.002 0.000 0.272 149 R C -0.815 175.332 176.300 -0.255 0.000 1.032 149 R CA -0.202 55.844 56.100 -0.089 0.000 0.896 149 R CB 0.160 30.398 30.300 -0.104 0.000 1.253 149 R HN 0.122 nan 8.270 nan 0.000 0.461 150 N N -0.225 118.137 118.700 -0.563 0.000 2.241 150 N HA 0.057 4.795 4.740 -0.002 0.000 0.238 150 N C -1.112 174.045 175.510 -0.588 0.000 1.244 150 N CA -0.328 52.081 53.050 -1.068 0.000 0.880 150 N CB 0.630 38.107 38.487 -1.683 0.000 1.179 150 N HN 0.743 nan 8.380 nan 0.000 0.513 151 E N 0.564 120.570 120.200 -0.323 0.000 2.331 151 E HA 0.594 4.943 4.350 -0.002 0.000 0.275 151 E C -1.370 175.162 176.600 -0.113 0.000 0.895 151 E CA -1.043 55.237 56.400 -0.199 0.000 0.753 151 E CB 1.919 31.528 29.700 -0.152 0.000 1.216 151 E HN 0.030 nan 8.360 nan 0.000 0.434 152 L N -1.622 119.548 121.223 -0.087 0.000 2.622 152 L HA 0.649 4.988 4.340 -0.002 0.000 0.258 152 L C -2.958 173.879 176.870 -0.054 0.000 0.996 152 L CA -2.414 52.397 54.840 -0.049 0.000 0.858 152 L CB 0.019 42.057 42.059 -0.035 0.000 1.449 152 L HN 0.462 nan 8.230 nan 0.000 0.411 156 A N 4.111 126.709 122.820 -0.370 0.000 2.324 156 A HA 0.823 5.142 4.320 -0.002 0.000 0.330 156 A C -0.465 176.875 177.584 -0.406 0.000 1.165 156 A CA -0.656 51.117 52.037 -0.440 0.000 0.813 156 A CB 0.929 19.431 19.000 -0.829 0.000 1.197 156 A HN 0.547 nan 8.150 nan 0.000 0.484 157 I N 2.752 123.147 120.570 -0.292 0.000 2.379 157 I HA 0.465 4.633 4.170 -0.002 0.000 0.290 157 I C 0.856 176.918 176.117 -0.091 0.000 1.063 157 I CA 0.632 61.814 61.300 -0.198 0.000 1.351 157 I CB -0.199 37.684 38.000 -0.195 0.000 1.410 157 I HN 0.792 nan 8.210 nan 0.000 0.505 158 G N 3.294 111.970 108.800 -0.206 0.000 2.896 158 G HA2 0.529 4.487 3.960 -0.002 0.000 0.247 158 G HA3 0.529 4.487 3.960 -0.002 0.000 0.247 158 G C 0.291 174.906 174.900 -0.474 0.000 1.187 158 G CA 0.024 45.028 45.100 -0.160 0.000 0.837 158 G HN 0.836 nan 8.290 nan 0.000 0.559 159 G N -1.235 107.390 108.800 -0.291 0.000 2.221 159 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.265 159 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.265 159 G C 0.081 174.487 174.900 -0.824 0.000 1.041 159 G CA 0.591 45.205 45.100 -0.810 0.000 0.807 159 G HN 0.758 nan 8.290 nan 0.000 0.502 160 Y N -0.829 119.284 120.300 -0.312 0.000 2.497 160 Y HA 0.396 4.945 4.550 -0.002 0.000 0.334 160 Y C 1.292 177.057 175.900 -0.225 0.000 1.199 160 Y CA -0.338 57.622 58.100 -0.234 0.000 1.425 160 Y CB 0.275 38.697 38.460 -0.064 0.000 1.291 160 Y HN 0.269 nan 8.280 nan 0.000 0.562 161 Y N 0.844 121.197 120.300 0.088 0.000 2.610 161 Y HA 0.295 4.844 4.550 -0.002 0.000 0.332 161 Y C 1.331 177.264 175.900 0.054 0.000 1.201 161 Y CA 0.968 59.095 58.100 0.045 0.000 1.465 161 Y CB 0.440 38.926 38.460 0.044 0.000 1.283 161 Y HN 0.831 nan 8.280 nan 0.000 0.563 162 G N 0.627 109.548 108.800 0.201 0.000 2.195 162 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.224 162 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.224 162 G C -0.011 174.932 174.900 0.071 0.000 0.990 162 G CA -0.134 45.035 45.100 0.116 0.000 0.639 162 G HN 0.708 nan 8.290 nan 0.000 0.514 163 E N -1.154 119.086 120.200 0.067 0.000 2.271 163 E HA -0.195 4.153 4.350 -0.002 0.000 0.223 163 E C -0.909 175.700 176.600 0.015 0.000 1.223 163 E CA 1.098 57.520 56.400 0.037 0.000 0.704 163 E CB -1.487 28.232 29.700 0.031 0.000 1.194 163 E HN 0.599 nan 8.360 nan 0.000 0.375 164 P HA -0.104 nan 4.420 nan 0.000 0.225 164 P C 1.040 178.305 177.300 -0.058 0.000 1.148 164 P CA 0.900 63.987 63.100 -0.022 0.000 0.779 164 P CB 0.230 31.909 31.700 -0.034 0.000 0.780 165 L N -1.173 120.017 121.223 -0.055 0.000 3.141 165 L HA 0.459 4.797 4.340 -0.002 0.000 0.267 165 L C 0.938 177.750 176.870 -0.096 0.000 1.281 165 L CA -0.200 54.565 54.840 -0.124 0.000 1.037 165 L CB 0.073 42.019 42.059 -0.188 0.000 1.407 165 L HN 0.076 nan 8.230 nan 0.000 0.566 166 G N 0.667 109.434 108.800 -0.056 0.000 2.660 166 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.247 166 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.247 166 G C -0.091 174.794 174.900 -0.024 0.000 1.328 166 G CA -0.313 44.762 45.100 -0.041 0.000 0.884 166 G HN 0.380 nan 8.290 nan 0.000 0.531 167 S N -0.469 115.218 115.700 -0.021 0.000 2.589 167 S HA 0.442 4.910 4.470 -0.002 0.000 0.265 167 S C 1.887 176.477 174.600 -0.018 0.000 1.342 167 S CA 0.072 58.267 58.200 -0.009 0.000 1.005 167 S CB 0.707 63.900 63.200 -0.013 0.000 0.909 167 S HN 0.955 nan 8.310 nan 0.000 0.555 168 I N 1.425 122.003 120.570 0.013 0.000 2.127 168 I HA -0.202 3.967 4.170 -0.002 0.000 0.241 168 I C 2.923 178.987 176.117 -0.089 0.000 1.075 168 I CA 1.971 63.294 61.300 0.037 0.000 1.334 168 I CB -2.492 35.550 38.000 0.070 0.000 1.040 168 I HN 0.876 nan 8.210 nan 0.000 0.405 169 A N 0.727 123.457 122.820 -0.152 0.000 1.908 169 A HA -0.233 4.085 4.320 -0.002 0.000 0.218 169 A C 2.004 179.303 177.584 -0.474 0.000 1.181 169 A CA 2.137 53.964 52.037 -0.350 0.000 0.627 169 A CB -0.668 18.208 19.000 -0.207 0.000 0.818 169 A HN 0.417 nan 8.150 nan 0.000 0.445 170 D N -0.228 120.058 120.400 -0.189 0.000 2.144 170 D HA -0.048 4.590 4.640 -0.002 0.000 0.200 170 D C 1.191 177.402 176.300 -0.148 0.000 0.978 170 D CA 0.601 54.545 54.000 -0.094 0.000 0.833 170 D CB -0.239 40.536 40.800 -0.041 0.000 0.961 170 D HN 0.701 nan 8.370 nan 0.000 0.470 174 N N 1.095 119.783 118.700 -0.021 0.000 2.120 174 N HA -0.145 4.593 4.740 -0.002 0.000 0.188 174 N C 1.320 176.835 175.510 0.008 0.000 1.024 174 N CA 1.774 54.790 53.050 -0.058 0.000 0.852 174 N CB -0.155 38.247 38.487 -0.143 0.000 1.003 174 N HN 0.275 nan 8.380 nan 0.000 0.424 175 Y N 0.967 121.337 120.300 0.116 0.000 2.242 175 Y HA 0.021 4.569 4.550 -0.002 0.000 0.291 175 Y C 2.628 178.625 175.900 0.161 0.000 1.137 175 Y CA 0.759 58.952 58.100 0.156 0.000 1.181 175 Y CB -0.809 37.818 38.460 0.279 0.000 0.989 175 Y HN 0.227 nan 8.280 nan 0.000 0.527 176 Q N 0.148 120.093 119.800 0.242 0.000 2.119 176 Q HA -0.186 4.153 4.340 -0.002 0.000 0.201 176 Q C 1.929 177.997 176.000 0.114 0.000 0.972 176 Q CA 1.591 57.482 55.803 0.147 0.000 0.847 176 Q CB -0.003 28.724 28.738 -0.018 0.000 0.903 176 Q HN 0.530 nan 8.270 nan 0.000 0.433 177 E N -0.071 120.177 120.200 0.080 0.000 2.150 177 E HA -0.155 4.193 4.350 -0.002 0.000 0.193 177 E C 1.683 178.319 176.600 0.060 0.000 0.985 177 E CA 0.740 57.168 56.400 0.046 0.000 0.814 177 E CB 0.027 29.738 29.700 0.017 0.000 0.752 177 E HN 0.381 nan 8.360 nan 0.000 0.466 178 L N -0.390 120.888 121.223 0.092 0.000 2.552 178 L HA 0.042 4.380 4.340 -0.002 0.000 0.227 178 L C 1.413 178.371 176.870 0.147 0.000 1.146 178 L CA 0.508 55.407 54.840 0.098 0.000 0.858 178 L CB -0.175 41.940 42.059 0.093 0.000 0.969 178 L HN 0.319 nan 8.230 nan 0.000 0.451 179 G N 0.284 109.172 108.800 0.146 0.000 2.143 179 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.249 179 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.249 179 G C 0.204 175.195 174.900 0.153 0.000 0.981 179 G CA -0.240 44.942 45.100 0.137 0.000 0.665 179 G HN 0.217 nan 8.290 nan 0.000 0.528 180 L N -0.154 121.187 121.223 0.197 0.000 2.452 180 L HA 0.511 4.850 4.340 -0.002 0.000 0.267 180 L C 1.961 178.907 176.870 0.127 0.000 1.188 180 L CA 0.112 55.041 54.840 0.150 0.000 0.821 180 L CB 0.906 43.059 42.059 0.157 0.000 1.102 180 L HN 0.200 nan 8.230 nan 0.000 0.470 181 A N 1.773 124.577 122.820 -0.028 0.000 2.067 181 A HA 0.411 4.730 4.320 -0.002 0.000 0.217 181 A C 0.899 178.200 177.584 -0.472 0.000 1.156 181 A CA 1.121 53.086 52.037 -0.120 0.000 0.683 181 A CB -0.204 18.716 19.000 -0.133 0.000 0.808 181 A HN 0.911 nan 8.150 nan 0.000 0.455 182 G N -2.534 105.863 108.800 -0.671 0.000 2.348 182 G HA2 0.448 4.406 3.960 -0.002 0.000 0.296 182 G HA3 0.448 4.406 3.960 -0.002 0.000 0.296 182 G C -1.521 172.927 174.900 -0.753 0.000 1.258 182 G CA 0.291 44.555 45.100 -1.393 0.000 0.868 182 G HN 0.945 nan 8.290 nan 0.000 0.488 183 V N -0.380 119.188 119.914 -0.576 0.000 3.049 183 V HA 0.815 4.934 4.120 -0.002 0.000 0.309 183 V C -1.149 174.823 176.094 -0.204 0.000 1.148 183 V CA -0.894 61.252 62.300 -0.256 0.000 0.990 183 V CB 2.078 33.956 31.823 0.091 0.000 1.039 183 V HN 0.887 nan 8.190 nan 0.000 0.430 184 K N 5.210 125.509 120.400 -0.169 0.000 2.357 184 K HA 0.361 4.680 4.320 -0.002 0.000 0.251 184 K C -1.228 175.351 176.600 -0.035 0.000 1.069 184 K CA -0.515 55.705 56.287 -0.112 0.000 0.994 184 K CB 0.467 32.907 32.500 -0.100 0.000 1.411 184 K HN 0.589 nan 8.250 nan 0.000 0.450 185 F N 4.610 124.483 119.950 -0.130 0.000 2.506 185 F HA 0.134 4.659 4.527 -0.003 0.000 0.371 185 F C 0.283 176.005 175.800 -0.130 0.000 1.078 185 F CA -0.101 57.826 58.000 -0.122 0.000 1.195 185 F CB 0.513 39.461 39.000 -0.087 0.000 1.099 185 F HN 0.259 nan 8.300 nan 0.000 0.548 186 K N 5.910 125.956 120.400 -0.589 0.000 2.350 186 K HA 0.385 4.703 4.320 -0.002 0.000 0.279 186 K C 0.013 176.360 176.600 -0.421 0.000 1.027 186 K CA 0.022 56.044 56.287 -0.441 0.000 0.969 186 K CB 1.171 33.343 32.500 -0.546 0.000 0.954 186 K HN 0.573 nan 8.250 nan 0.000 0.474 187 V N -2.363 117.517 119.914 -0.057 0.000 3.427 187 V HA 0.752 4.871 4.120 -0.002 0.000 0.311 187 V C 0.748 176.974 176.094 0.221 0.000 1.473 187 V CA -0.124 62.274 62.300 0.163 0.000 0.978 187 V CB 0.780 32.793 31.823 0.317 0.000 1.101 187 V HN 0.780 nan 8.190 nan 0.000 0.481 188 G N -1.001 107.828 108.800 0.049 0.000 2.159 188 G HA2 -0.078 3.880 3.960 -0.002 0.000 0.256 188 G HA3 -0.078 3.880 3.960 -0.002 0.000 0.256 188 G C 0.938 175.598 174.900 -0.399 0.000 0.977 188 G CA 0.814 45.416 45.100 -0.829 0.000 0.652 188 G HN 1.995 nan 8.290 nan 0.000 0.531 189 G N -0.812 107.997 108.800 0.015 0.000 2.743 189 G HA2 0.569 4.527 3.960 -0.002 0.000 0.206 189 G HA3 0.569 4.527 3.960 -0.002 0.000 0.206 189 G C 0.877 175.709 174.900 -0.113 0.000 1.115 189 G CA 0.573 45.554 45.100 -0.199 0.000 0.782 189 G HN 0.504 nan 8.290 nan 0.000 0.524 190 L N 0.603 121.887 121.223 0.103 0.000 2.687 190 L HA 0.500 4.839 4.340 -0.002 0.000 0.252 190 L C 1.072 178.099 176.870 0.262 0.000 1.115 190 L CA -0.876 54.050 54.840 0.145 0.000 0.893 190 L CB 1.189 43.360 42.059 0.186 0.000 1.670 190 L HN 0.179 nan 8.230 nan 0.000 0.531 191 S N -0.631 115.181 115.700 0.186 0.000 2.645 191 S HA 0.339 4.807 4.470 -0.002 0.000 0.266 191 S C 0.883 175.564 174.600 0.135 0.000 1.258 191 S CA -0.095 58.199 58.200 0.156 0.000 0.990 191 S CB 1.386 64.642 63.200 0.093 0.000 0.967 191 S HN 0.642 nan 8.310 nan 0.000 0.556 192 A N 1.431 124.274 122.820 0.039 0.000 1.908 192 A HA 0.063 4.381 4.320 -0.002 0.000 0.218 192 A C 2.403 179.999 177.584 0.019 0.000 1.181 192 A CA 2.113 54.133 52.037 -0.028 0.000 0.627 192 A CB -1.768 17.191 19.000 -0.069 0.000 0.818 192 A HN 1.357 nan 8.150 nan 0.000 0.445 193 A N -0.490 122.350 122.820 0.033 0.000 1.877 193 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 193 A C 1.940 179.559 177.584 0.059 0.000 1.186 193 A CA 1.778 53.836 52.037 0.035 0.000 0.620 193 A CB -0.558 18.462 19.000 0.032 0.000 0.822 193 A HN 0.605 nan 8.150 nan 0.000 0.443 194 E N -0.100 120.152 120.200 0.087 0.000 2.031 194 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 194 E C 1.595 178.290 176.600 0.157 0.000 0.994 194 E CA 1.385 57.855 56.400 0.116 0.000 0.800 194 E CB -0.133 29.645 29.700 0.130 0.000 0.752 194 E HN 0.512 nan 8.360 nan 0.000 0.447 195 D N -0.068 120.453 120.400 0.202 0.000 2.178 195 D HA -0.096 4.542 4.640 -0.002 0.000 0.202 195 D C 1.815 178.203 176.300 0.147 0.000 0.974 195 D CA 1.079 55.231 54.000 0.252 0.000 0.841 195 D CB -0.109 40.909 40.800 0.362 0.000 0.953 195 D HN 0.161 nan 8.370 nan 0.000 0.478 196 A N 0.988 123.853 122.820 0.076 0.000 2.019 196 A HA -0.013 4.306 4.320 -0.002 0.000 0.219 196 A C 2.280 179.862 177.584 -0.002 0.000 1.164 196 A CA 1.785 53.827 52.037 0.009 0.000 0.644 196 A CB -0.360 18.634 19.000 -0.010 0.000 0.805 196 A HN 0.230 nan 8.150 nan 0.000 0.449 197 A N 0.194 123.033 122.820 0.030 0.000 1.873 197 A HA -0.121 4.197 4.320 -0.002 0.000 0.215 197 A C 2.220 179.806 177.584 0.003 0.000 1.186 197 A CA 1.374 53.422 52.037 0.018 0.000 0.616 197 A CB -0.460 18.565 19.000 0.042 0.000 0.823 197 A HN 0.542 nan 8.150 nan 0.000 0.442 198 R N -0.313 120.222 120.500 0.058 0.000 2.083 198 R HA -0.117 4.221 4.340 -0.002 0.000 0.237 198 R C 1.999 178.183 176.300 -0.194 0.000 1.137 198 R CA 1.792 57.935 56.100 0.071 0.000 0.951 198 R CB -0.655 29.828 30.300 0.306 0.000 0.851 198 R HN 0.567 nan 8.270 nan 0.000 0.434 199 I N 0.401 120.830 120.570 -0.235 0.000 2.264 199 I HA -0.276 3.893 4.170 -0.002 0.000 0.248 199 I C 2.075 178.000 176.117 -0.319 0.000 1.111 199 I CA 1.429 62.456 61.300 -0.454 0.000 1.382 199 I CB -0.496 37.357 38.000 -0.245 0.000 1.060 199 I HN 0.213 nan 8.210 nan 0.000 0.418 200 T N 0.678 115.126 114.554 -0.177 0.000 2.788 200 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 200 T C 2.032 176.654 174.700 -0.130 0.000 1.044 200 T CA 1.356 63.381 62.100 -0.125 0.000 1.139 200 T CB -0.248 68.577 68.868 -0.072 0.000 0.867 200 T HN 0.492 nan 8.240 nan 0.000 0.454 201 A N 1.171 123.910 122.820 -0.135 0.000 2.015 201 A HA 0.243 4.561 4.320 -0.002 0.000 0.219 201 A C 2.565 180.049 177.584 -0.167 0.000 1.163 201 A CA 1.607 53.575 52.037 -0.115 0.000 0.646 201 A CB -0.847 18.112 19.000 -0.069 0.000 0.806 201 A HN 0.499 nan 8.150 nan 0.000 0.448 202 A N -0.521 122.133 122.820 -0.276 0.000 1.855 202 A HA -0.099 4.219 4.320 -0.002 0.000 0.215 202 A C 2.264 179.746 177.584 -0.171 0.000 1.191 202 A CA 1.386 53.251 52.037 -0.287 0.000 0.613 202 A CB -0.485 18.175 19.000 -0.567 0.000 0.829 202 A HN 0.330 nan 8.150 nan 0.000 0.442 203 R N -0.016 120.392 120.500 -0.153 0.000 2.083 203 R HA -0.125 4.214 4.340 -0.002 0.000 0.237 203 R C 2.026 178.285 176.300 -0.068 0.000 1.137 203 R CA 1.722 57.775 56.100 -0.079 0.000 0.951 203 R CB -0.624 29.629 30.300 -0.079 0.000 0.851 203 R HN 0.601 nan 8.270 nan 0.000 0.434 204 E N 0.030 120.183 120.200 -0.079 0.000 2.058 204 E HA -0.144 4.204 4.350 -0.002 0.000 0.194 204 E C 1.854 178.420 176.600 -0.058 0.000 0.997 204 E CA 1.378 57.744 56.400 -0.057 0.000 0.801 204 E CB -0.253 29.416 29.700 -0.053 0.000 0.746 204 E HN 0.329 nan 8.360 nan 0.000 0.450 205 A N 0.856 123.612 122.820 -0.107 0.000 2.015 205 A HA 0.043 4.361 4.320 -0.002 0.000 0.219 205 A C 2.199 179.704 177.584 -0.132 0.000 1.163 205 A CA 1.735 53.679 52.037 -0.155 0.000 0.646 205 A CB -0.134 18.669 19.000 -0.327 0.000 0.806 205 A HN 0.244 nan 8.150 nan 0.000 0.448 206 A N -1.983 120.733 122.820 -0.173 0.000 2.140 206 A HA 0.511 4.830 4.320 -0.002 0.000 0.209 206 A C 1.427 178.938 177.584 -0.122 0.000 1.181 206 A CA 1.203 53.079 52.037 -0.268 0.000 0.824 206 A CB -0.529 18.132 19.000 -0.564 0.000 0.879 206 A HN 2.066 nan 8.150 nan 0.000 0.480 207 G N -0.439 108.336 108.800 -0.042 0.000 2.728 207 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.294 207 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.294 207 G C -0.102 174.820 174.900 0.037 0.000 1.342 207 G CA 0.089 45.188 45.100 -0.002 0.000 0.866 207 G HN 0.058 nan 8.290 nan 0.000 0.534 208 D N 0.705 121.127 120.400 0.037 0.000 2.103 208 D HA 0.017 4.655 4.640 -0.002 0.000 0.199 208 D C 1.177 177.520 176.300 0.072 0.000 0.978 208 D CA 1.648 55.674 54.000 0.044 0.000 0.829 208 D CB -0.183 40.632 40.800 0.025 0.000 0.981 208 D HN 0.633 nan 8.370 nan 0.000 0.464 209 D N 0.482 120.931 120.400 0.082 0.000 2.517 209 D HA 0.182 4.820 4.640 -0.002 0.000 0.220 209 D C -0.451 175.970 176.300 0.203 0.000 1.158 209 D CA -0.295 53.763 54.000 0.097 0.000 0.992 209 D CB -0.097 40.744 40.800 0.067 0.000 1.058 209 D HN -0.031 nan 8.370 nan 0.000 0.516 210 F N 1.418 121.354 119.950 -0.024 0.000 2.651 210 F HA 0.284 4.809 4.527 -0.002 0.000 0.327 210 F C -1.470 174.295 175.800 -0.057 0.000 1.133 210 F CA -1.032 56.952 58.000 -0.027 0.000 1.076 210 F CB 0.991 39.985 39.000 -0.010 0.000 1.315 210 F HN 0.058 nan 8.300 nan 0.000 0.499 211 I N 6.861 127.115 120.570 -0.527 0.000 2.471 211 I HA 0.270 4.439 4.170 -0.002 0.000 0.286 211 I C -0.314 175.504 176.117 -0.497 0.000 1.079 211 I CA 0.143 61.181 61.300 -0.438 0.000 1.398 211 I CB 0.557 38.300 38.000 -0.427 0.000 1.403 211 I HN 0.395 nan 8.210 nan 0.000 0.530 212 I N 6.434 126.826 120.570 -0.296 0.000 2.411 212 I HA 0.315 4.484 4.170 -0.002 0.000 0.284 212 I C -0.569 175.390 176.117 -0.263 0.000 1.012 212 I CA -0.276 60.885 61.300 -0.230 0.000 1.119 212 I CB 1.419 39.351 38.000 -0.112 0.000 1.261 212 I HN 0.572 nan 8.210 nan 0.000 0.448 213 C N 6.815 125.926 119.300 -0.316 0.000 2.454 213 C HA 0.693 5.151 4.460 -0.002 0.000 0.336 213 C C -0.042 174.882 174.990 -0.110 0.000 1.189 213 C CA -0.619 58.175 59.018 -0.373 0.000 1.877 213 C CB 1.672 28.946 27.740 -0.777 0.000 2.348 213 C HN 0.604 nan 8.230 nan 0.000 0.508 214 I N 0.294 120.874 120.570 0.017 0.000 2.689 214 I HA 0.641 4.810 4.170 -0.002 0.000 0.299 214 I C -1.377 174.906 176.117 0.277 0.000 1.059 214 I CA -0.330 61.043 61.300 0.121 0.000 1.055 214 I CB 1.810 39.821 38.000 0.017 0.000 1.243 214 I HN 0.552 nan 8.210 nan 0.000 0.425 215 D N 4.127 124.675 120.400 0.247 0.000 2.620 215 D HA 0.637 5.276 4.640 -0.002 0.000 0.252 215 D C 0.159 176.609 176.300 0.251 0.000 1.207 215 D CA -0.317 53.854 54.000 0.284 0.000 0.884 215 D CB 2.323 43.242 40.800 0.198 0.000 1.262 215 D HN 0.749 nan 8.370 nan 0.000 0.552 216 A N 3.645 126.659 122.820 0.325 0.000 2.238 216 A HA 0.092 4.411 4.320 -0.002 0.000 0.210 216 A C 0.868 178.490 177.584 0.063 0.000 1.179 216 A CA -0.074 52.073 52.037 0.184 0.000 0.827 216 A CB -0.235 18.913 19.000 0.248 0.000 0.856 216 A HN 0.732 nan 8.150 nan 0.000 0.488 217 N N 0.491 119.249 118.700 0.096 0.000 2.714 217 N HA -0.218 4.520 4.740 -0.002 0.000 0.252 217 N C -0.556 174.976 175.510 0.036 0.000 1.014 217 N CA 1.244 54.336 53.050 0.071 0.000 0.735 217 N CB -1.372 37.174 38.487 0.098 0.000 0.924 217 N HN 0.778 nan 8.380 nan 0.000 0.540 218 Q N -3.865 115.943 119.800 0.013 0.000 2.494 218 Q HA -0.238 4.101 4.340 -0.002 0.000 0.272 218 Q C 1.204 177.207 176.000 0.004 0.000 1.145 218 Q CA 0.980 56.789 55.803 0.010 0.000 0.943 218 Q CB -1.874 26.899 28.738 0.058 0.000 1.338 218 Q HN 0.679 nan 8.270 nan 0.000 0.492 219 G N -1.199 107.554 108.800 -0.079 0.000 2.539 219 G HA2 0.055 4.014 3.960 -0.002 0.000 0.215 219 G HA3 0.055 4.014 3.960 -0.002 0.000 0.215 219 G C 0.156 174.969 174.900 -0.145 0.000 1.141 219 G CA 0.252 45.259 45.100 -0.156 0.000 0.806 219 G HN 0.239 nan 8.290 nan 0.000 0.533 220 Y N -0.095 120.250 120.300 0.076 0.000 2.458 220 Y HA 0.595 5.143 4.550 -0.003 0.000 0.322 220 Y C 0.602 176.513 175.900 0.018 0.000 1.259 220 Y CA -1.070 57.069 58.100 0.064 0.000 1.302 220 Y CB 1.032 39.550 38.460 0.096 0.000 1.314 220 Y HN -0.244 nan 8.280 nan 0.000 0.509 221 K N 1.344 121.882 120.400 0.231 0.000 2.110 221 K HA 0.271 4.589 4.320 -0.002 0.000 0.263 221 K C -1.932 174.712 176.600 0.073 0.000 0.975 221 K CA -1.750 54.600 56.287 0.105 0.000 0.895 221 K CB 1.219 33.773 32.500 0.090 0.000 1.060 221 K HN 0.245 nan 8.250 nan 0.000 0.448 222 P HA -0.345 nan 4.420 nan 0.000 0.219 222 P C 0.775 178.073 177.300 -0.002 0.000 1.161 222 P CA 1.920 65.013 63.100 -0.011 0.000 0.909 222 P CB 0.155 31.840 31.700 -0.024 0.000 0.793 223 A N -1.132 121.692 122.820 0.007 0.000 1.908 223 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 223 A C 2.342 179.918 177.584 -0.014 0.000 1.181 223 A CA 2.161 54.200 52.037 0.003 0.000 0.627 223 A CB -1.672 17.334 19.000 0.011 0.000 0.818 223 A HN 0.084 nan 8.150 nan 0.000 0.445 224 V N -0.374 119.528 119.914 -0.021 0.000 2.379 224 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 224 V C 3.012 178.965 176.094 -0.235 0.000 1.044 224 V CA 1.757 63.995 62.300 -0.102 0.000 1.036 224 V CB -1.182 30.608 31.823 -0.054 0.000 0.664 224 V HN 0.611 nan 8.190 nan 0.000 0.453 225 A N -0.136 122.589 122.820 -0.160 0.000 1.898 225 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 225 A C 2.393 180.029 177.584 0.088 0.000 1.181 225 A CA 1.940 53.948 52.037 -0.048 0.000 0.620 225 A CB -0.620 18.385 19.000 0.008 0.000 0.819 225 A HN 0.325 nan 8.150 nan 0.000 0.442 226 V N 0.616 120.547 119.914 0.029 0.000 2.295 226 V HA -0.243 3.875 4.120 -0.002 0.000 0.246 226 V C 2.428 178.539 176.094 0.029 0.000 1.049 226 V CA 2.415 64.743 62.300 0.047 0.000 1.024 226 V CB -0.748 31.089 31.823 0.024 0.000 0.648 226 V HN 0.679 nan 8.190 nan 0.000 0.447 227 D N -0.007 120.387 120.400 -0.010 0.000 2.104 227 D HA -0.186 4.452 4.640 -0.002 0.000 0.194 227 D C 2.006 178.285 176.300 -0.034 0.000 0.994 227 D CA 1.533 55.520 54.000 -0.022 0.000 0.830 227 D CB -0.215 40.564 40.800 -0.036 0.000 0.959 227 D HN 0.285 nan 8.370 nan 0.000 0.452 228 L N 0.320 121.499 121.223 -0.073 0.000 2.012 228 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 228 L C 2.450 179.282 176.870 -0.064 0.000 1.073 228 L CA 2.298 57.080 54.840 -0.096 0.000 0.748 228 L CB -1.310 40.634 42.059 -0.192 0.000 0.891 228 L HN 0.055 nan 8.230 nan 0.000 0.431 229 S N -0.713 115.000 115.700 0.022 0.000 2.365 229 S HA -0.257 4.211 4.470 -0.002 0.000 0.225 229 S C 2.208 176.820 174.600 0.019 0.000 1.039 229 S CA 1.680 59.909 58.200 0.049 0.000 1.033 229 S CB -0.279 63.044 63.200 0.204 0.000 0.887 229 S HN 0.553 nan 8.310 nan 0.000 0.447 230 R N 0.153 120.667 120.500 0.023 0.000 2.075 230 R HA 0.064 4.402 4.340 -0.002 0.000 0.232 230 R C 2.768 179.066 176.300 -0.004 0.000 1.126 230 R CA 1.432 57.541 56.100 0.014 0.000 0.963 230 R CB -0.270 30.040 30.300 0.016 0.000 0.858 230 R HN 0.396 nan 8.270 nan 0.000 0.435 231 R N 0.833 121.323 120.500 -0.017 0.000 2.096 231 R HA -0.081 4.258 4.340 -0.002 0.000 0.235 231 R C 2.128 178.408 176.300 -0.033 0.000 1.127 231 R CA 1.394 57.480 56.100 -0.023 0.000 0.968 231 R CB -0.277 30.006 30.300 -0.028 0.000 0.861 231 R HN 0.377 nan 8.270 nan 0.000 0.440 232 I N -2.842 117.698 120.570 -0.049 0.000 3.861 232 I HA 0.287 4.455 4.170 -0.002 0.000 0.329 232 I C 1.570 177.661 176.117 -0.044 0.000 1.321 232 I CA 0.110 61.373 61.300 -0.062 0.000 1.126 232 I CB 0.234 38.172 38.000 -0.105 0.000 1.018 232 I HN -0.107 nan 8.210 nan 0.000 0.407 233 A N 1.382 124.189 122.820 -0.022 0.000 2.084 233 A HA -0.194 4.124 4.320 -0.002 0.000 0.221 233 A C 1.627 179.207 177.584 -0.007 0.000 1.161 233 A CA 1.892 53.926 52.037 -0.006 0.000 0.653 233 A CB -0.432 18.572 19.000 0.006 0.000 0.802 233 A HN 0.579 nan 8.150 nan 0.000 0.457 234 D N -1.035 119.355 120.400 -0.015 0.000 2.395 234 D HA 0.213 4.852 4.640 -0.002 0.000 0.213 234 D C 0.944 177.231 176.300 -0.022 0.000 1.110 234 D CA 0.059 54.050 54.000 -0.014 0.000 0.835 234 D CB 0.346 41.139 40.800 -0.011 0.000 0.965 234 D HN 0.440 nan 8.370 nan 0.000 0.505 235 L N 0.322 121.525 121.223 -0.034 0.000 2.628 235 L HA 0.100 4.439 4.340 -0.002 0.000 0.229 235 L C 0.234 177.079 176.870 -0.041 0.000 1.137 235 L CA -0.234 54.579 54.840 -0.045 0.000 0.909 235 L CB -0.504 41.513 42.059 -0.070 0.000 1.137 235 L HN -0.098 nan 8.230 nan 0.000 0.470 236 N N 1.543 120.226 118.700 -0.028 0.000 2.642 236 N HA -0.222 4.517 4.740 -0.002 0.000 0.269 236 N C -0.769 174.717 175.510 -0.041 0.000 1.073 236 N CA 0.238 53.274 53.050 -0.023 0.000 0.748 236 N CB -0.837 37.640 38.487 -0.016 0.000 0.894 236 N HN 0.152 nan 8.380 nan 0.000 0.548 237 I N 1.400 121.944 120.570 -0.043 0.000 2.395 237 I HA 0.249 4.417 4.170 -0.002 0.000 0.289 237 I C 1.750 177.843 176.117 -0.039 0.000 1.023 237 I CA -0.411 60.850 61.300 -0.066 0.000 1.350 237 I CB 1.337 39.292 38.000 -0.074 0.000 1.409 237 I HN 0.343 nan 8.210 nan 0.000 0.507 238 R N 6.023 126.456 120.500 -0.112 0.000 2.080 238 R HA -0.083 4.255 4.340 -0.002 0.000 0.236 238 R C -0.705 175.665 176.300 0.117 0.000 1.137 238 R CA 1.706 57.745 56.100 -0.103 0.000 0.943 238 R CB 0.002 30.079 30.300 -0.372 0.000 0.846 238 R HN 0.733 nan 8.270 nan 0.000 0.431 239 W N -3.387 117.934 121.300 0.035 0.000 3.059 239 W HA 0.371 5.030 4.660 -0.002 0.000 0.329 239 W C -1.822 174.794 176.519 0.160 0.000 1.246 239 W CA -2.054 55.343 57.345 0.087 0.000 1.190 239 W CB 0.066 29.569 29.460 0.071 0.000 1.423 239 W HN -0.131 nan 8.180 nan 0.000 0.571 240 F N 2.867 123.059 119.950 0.403 0.000 2.403 240 F HA 0.404 4.929 4.527 -0.002 0.000 0.355 240 F C 0.035 175.980 175.800 0.242 0.000 1.119 240 F CA -0.851 57.315 58.000 0.276 0.000 1.007 240 F CB 0.995 40.092 39.000 0.162 0.000 1.194 240 F HN 0.584 nan 8.300 nan 0.000 0.443 241 E N 5.389 125.964 120.200 0.624 0.000 2.227 241 E HA 0.086 4.434 4.350 -0.002 0.000 0.282 241 E C -0.394 176.284 176.600 0.130 0.000 1.015 241 E CA -0.367 56.202 56.400 0.280 0.000 0.823 241 E CB 0.741 30.662 29.700 0.367 0.000 1.081 241 E HN 0.553 nan 8.360 nan 0.000 0.396 242 E N 3.143 123.328 120.200 -0.026 0.000 2.197 242 E HA -0.183 4.166 4.350 -0.002 0.000 0.184 242 E C -1.953 174.580 176.600 -0.111 0.000 1.439 242 E CA 0.425 56.784 56.400 -0.068 0.000 0.688 242 E CB -0.686 29.009 29.700 -0.009 0.000 1.090 242 E HN 0.579 nan 8.360 nan 0.000 0.341 243 P HA -0.104 nan 4.420 nan 0.000 0.219 243 P C 0.990 178.216 177.300 -0.122 0.000 1.150 243 P CA 1.256 64.071 63.100 -0.475 0.000 0.814 243 P CB 0.209 31.229 31.700 -1.132 0.000 0.787 244 V N -3.667 116.165 119.914 -0.136 0.000 3.103 244 V HA 0.467 4.586 4.120 -0.002 0.000 0.318 244 V C 0.099 176.142 176.094 -0.086 0.000 1.114 244 V CA -1.531 60.721 62.300 -0.081 0.000 1.020 244 V CB 1.169 32.912 31.823 -0.133 0.000 1.085 244 V HN -0.139 nan 8.190 nan 0.000 0.446 245 E N 2.326 122.464 120.200 -0.103 0.000 2.467 245 E HA -0.067 4.281 4.350 -0.002 0.000 0.264 245 E C 0.879 177.317 176.600 -0.270 0.000 1.020 245 E CA 0.631 56.958 56.400 -0.120 0.000 0.945 245 E CB 0.497 30.109 29.700 -0.148 0.000 0.942 245 E HN 0.929 nan 8.360 nan 0.000 0.449 246 W N 4.676 125.869 121.300 -0.177 0.000 2.335 246 W HA -0.301 4.357 4.660 -0.003 0.000 0.311 246 W C 1.606 178.021 176.519 -0.174 0.000 1.213 246 W CA 1.826 59.079 57.345 -0.153 0.000 1.274 246 W CB -1.176 28.248 29.460 -0.060 0.000 1.148 246 W HN 0.831 nan 8.180 nan 0.000 0.498 247 H N 1.066 119.447 119.070 -1.148 0.000 2.321 247 H HA -0.199 4.356 4.556 -0.002 0.000 0.295 247 H C 1.253 176.342 175.328 -0.398 0.000 1.102 247 H CA 2.076 57.516 56.048 -1.012 0.000 1.266 247 H CB -1.220 27.840 29.762 -1.168 0.000 1.363 247 H HN 0.229 nan 8.280 nan 0.000 0.492 248 N N 0.418 118.786 118.700 -0.554 0.000 2.401 248 N HA 0.002 4.741 4.740 -0.002 0.000 0.264 248 N C 0.489 175.844 175.510 -0.260 0.000 1.238 248 N CA 0.283 53.179 53.050 -0.257 0.000 0.889 248 N CB 0.094 38.501 38.487 -0.133 0.000 1.196 248 N HN 0.477 nan 8.380 nan 0.000 0.511 249 D N 0.403 120.648 120.400 -0.259 0.000 2.133 249 D HA -0.285 4.353 4.640 -0.002 0.000 0.192 249 D C 1.221 177.417 176.300 -0.172 0.000 1.001 249 D CA 1.523 55.402 54.000 -0.202 0.000 0.844 249 D CB -0.048 40.664 40.800 -0.146 0.000 0.944 249 D HN 0.290 nan 8.370 nan 0.000 0.447 250 K N 0.279 120.591 120.400 -0.148 0.000 2.000 250 K HA -0.146 4.173 4.320 -0.002 0.000 0.218 250 K C 2.646 179.157 176.600 -0.148 0.000 1.053 250 K CA 1.738 57.937 56.287 -0.145 0.000 0.946 250 K CB -0.193 32.235 32.500 -0.120 0.000 0.723 250 K HN 0.159 nan 8.250 nan 0.000 0.446 251 R N 0.774 121.200 120.500 -0.124 0.000 2.092 251 R HA 0.012 4.351 4.340 -0.002 0.000 0.231 251 R C 1.436 177.662 176.300 -0.123 0.000 1.119 251 R CA 0.414 56.448 56.100 -0.109 0.000 0.970 251 R CB -0.153 30.102 30.300 -0.075 0.000 0.864 251 R HN 0.061 nan 8.270 nan 0.000 0.440 255 D N 1.423 121.694 120.400 -0.215 0.000 2.144 255 D HA -0.028 4.611 4.640 -0.002 0.000 0.200 255 D C 1.879 178.136 176.300 -0.072 0.000 0.978 255 D CA 1.473 55.420 54.000 -0.088 0.000 0.833 255 D CB 0.130 40.908 40.800 -0.038 0.000 0.961 255 D HN 0.086 nan 8.370 nan 0.000 0.470 256 V N 1.108 120.954 119.914 -0.113 0.000 2.343 256 V HA -0.225 3.893 4.120 -0.002 0.000 0.247 256 V C 2.588 178.655 176.094 -0.045 0.000 1.051 256 V CA 1.517 63.773 62.300 -0.073 0.000 1.036 256 V CB -0.432 31.305 31.823 -0.144 0.000 0.654 256 V HN 0.123 nan 8.190 nan 0.000 0.451 257 R N -1.064 119.351 120.500 -0.143 0.000 2.081 257 R HA -0.190 4.149 4.340 -0.002 0.000 0.235 257 R C 2.310 178.627 176.300 0.029 0.000 1.131 257 R CA 2.015 58.039 56.100 -0.126 0.000 0.960 257 R CB -0.215 29.883 30.300 -0.336 0.000 0.856 257 R HN 0.528 nan 8.270 nan 0.000 0.436 258 Y N -0.033 120.268 120.300 0.003 0.000 2.397 258 Y HA 0.072 4.620 4.550 -0.003 0.000 0.292 258 Y C 2.054 177.961 175.900 0.010 0.000 1.115 258 Y CA 0.551 58.655 58.100 0.005 0.000 1.208 258 Y CB -0.234 38.224 38.460 -0.003 0.000 1.046 258 Y HN 0.142 nan 8.280 nan 0.000 0.552 259 Q N -0.440 119.455 119.800 0.158 0.000 2.354 259 Q HA 0.142 4.481 4.340 -0.002 0.000 0.203 259 Q C 1.572 177.621 176.000 0.081 0.000 0.933 259 Q CA 0.460 56.321 55.803 0.097 0.000 0.901 259 Q CB 0.080 28.857 28.738 0.066 0.000 1.007 259 Q HN 0.383 nan 8.270 nan 0.000 0.495 260 G N -0.313 108.540 108.800 0.088 0.000 2.504 260 G HA2 0.157 4.115 3.960 -0.002 0.000 0.257 260 G HA3 0.157 4.115 3.960 -0.002 0.000 0.257 260 G C 0.315 175.271 174.900 0.095 0.000 1.451 260 G CA -0.253 44.904 45.100 0.095 0.000 1.059 260 G HN 0.114 nan 8.290 nan 0.000 0.550 261 S N -1.382 114.377 115.700 0.098 0.000 2.817 261 S HA 0.255 4.723 4.470 -0.002 0.000 0.262 261 S C -0.012 174.642 174.600 0.091 0.000 1.051 261 S CA 0.180 58.429 58.200 0.081 0.000 1.185 261 S CB 0.593 63.825 63.200 0.053 0.000 1.152 261 S HN 1.001 nan 8.310 nan 0.000 0.653 262 V N 0.612 120.603 119.914 0.127 0.000 2.823 262 V HA 0.758 4.876 4.120 -0.002 0.000 0.312 262 V C -3.086 173.117 176.094 0.181 0.000 1.072 262 V CA -2.674 59.713 62.300 0.145 0.000 0.937 262 V CB 1.781 33.688 31.823 0.140 0.000 1.013 262 V HN -0.087 nan 8.190 nan 0.000 0.430 263 P HA 0.217 nan 4.420 nan 0.000 0.269 263 P C -0.549 176.868 177.300 0.195 0.000 1.209 263 P CA 0.114 63.314 63.100 0.167 0.000 0.776 263 P CB 1.143 32.953 31.700 0.183 0.000 0.876 264 V N 2.996 122.951 119.914 0.068 0.000 2.547 264 V HA 0.352 4.471 4.120 -0.002 0.000 0.299 264 V C 0.468 176.476 176.094 -0.145 0.000 1.040 264 V CA -0.372 61.926 62.300 -0.003 0.000 0.913 264 V CB 1.761 33.523 31.823 -0.100 0.000 0.992 264 V HN 0.823 nan 8.190 nan 0.000 0.449 265 C N 4.481 123.649 119.300 -0.220 0.000 2.498 265 C HA 0.998 5.457 4.460 -0.002 0.000 0.316 265 C C 0.020 174.839 174.990 -0.285 0.000 1.209 265 C CA 0.346 59.098 59.018 -0.445 0.000 1.518 265 C CB 0.333 27.412 27.740 -1.102 0.000 2.147 265 C HN 1.314 nan 8.230 nan 0.000 0.483 266 A N 3.051 125.709 122.820 -0.269 0.000 2.511 266 A HA 0.902 5.221 4.320 -0.002 0.000 0.293 266 A C 0.274 177.759 177.584 -0.165 0.000 1.098 266 A CA 0.198 52.123 52.037 -0.186 0.000 0.643 266 A CB 0.358 19.252 19.000 -0.176 0.000 1.302 266 A HN 2.475 nan 8.150 nan 0.000 0.446 267 G N -1.089 107.638 108.800 -0.121 0.000 3.006 267 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.195 267 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.195 267 G C 1.055 175.973 174.900 0.030 0.000 1.034 267 G CA 1.136 46.203 45.100 -0.055 0.000 0.807 267 G HN 1.584 nan 8.290 nan 0.000 0.469 268 Q N 0.356 120.140 119.800 -0.027 0.000 2.234 268 Q HA -0.021 4.318 4.340 -0.002 0.000 0.206 268 Q C 1.765 177.602 176.000 -0.271 0.000 0.980 268 Q CA 2.235 58.003 55.803 -0.058 0.000 0.869 268 Q CB -0.623 28.050 28.738 -0.109 0.000 0.912 268 Q HN 0.393 nan 8.270 nan 0.000 0.436 269 T N 0.559 114.927 114.554 -0.310 0.000 3.100 269 T HA 0.066 4.415 4.350 -0.002 0.000 0.253 269 T C 0.007 174.340 174.700 -0.613 0.000 1.118 269 T CA 0.027 61.817 62.100 -0.517 0.000 1.058 269 T CB 0.138 68.799 68.868 -0.345 0.000 0.953 269 T HN 0.267 nan 8.240 nan 0.000 0.515 270 E N 0.750 120.738 120.200 -0.352 0.000 2.373 270 E HA 0.228 4.577 4.350 -0.002 0.000 0.263 270 E C 0.061 176.538 176.600 -0.205 0.000 1.073 270 E CA -0.281 55.953 56.400 -0.275 0.000 0.894 270 E CB 0.593 30.247 29.700 -0.077 0.000 1.008 270 E HN 0.208 nan 8.360 nan 0.000 0.420 271 F N -0.119 119.872 119.950 0.069 0.000 2.698 271 F HA 0.010 4.535 4.527 -0.003 0.000 0.295 271 F C 1.288 177.261 175.800 0.290 0.000 1.124 271 F CA 0.057 58.120 58.000 0.104 0.000 1.426 271 F CB 0.296 39.322 39.000 0.042 0.000 1.120 271 F HN 0.283 nan 8.300 nan 0.000 0.583 272 S N -1.722 114.235 115.700 0.429 0.000 2.672 272 S HA 0.687 5.156 4.470 -0.002 0.000 0.271 272 S C 0.637 175.176 174.600 -0.103 0.000 1.171 272 S CA -0.384 58.026 58.200 0.350 0.000 0.817 272 S CB 1.073 64.467 63.200 0.323 0.000 1.150 272 S HN -0.032 nan 8.310 nan 0.000 0.478 273 A N 1.202 123.921 122.820 -0.168 0.000 2.019 273 A HA 0.075 4.393 4.320 -0.002 0.000 0.219 273 A C 2.105 179.540 177.584 -0.249 0.000 1.164 273 A CA 2.058 53.861 52.037 -0.390 0.000 0.644 273 A CB -1.448 17.407 19.000 -0.241 0.000 0.805 273 A HN 0.835 nan 8.150 nan 0.000 0.449 274 S N -0.358 115.283 115.700 -0.097 0.000 2.368 274 S HA -0.059 4.409 4.470 -0.002 0.000 0.225 274 S C 2.091 176.637 174.600 -0.090 0.000 1.030 274 S CA 1.105 59.270 58.200 -0.059 0.000 0.999 274 S CB -0.630 62.582 63.200 0.019 0.000 0.844 274 S HN 0.765 nan 8.310 nan 0.000 0.459 275 G N 0.522 109.274 108.800 -0.080 0.000 2.418 275 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.217 275 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.217 275 G C 1.572 176.357 174.900 -0.191 0.000 1.158 275 G CA 1.199 46.242 45.100 -0.095 0.000 0.771 275 G HN 0.574 nan 8.290 nan 0.000 0.545 276 C N -0.220 118.896 119.300 -0.308 0.000 2.440 276 C HA 0.086 4.544 4.460 -0.002 0.000 0.278 276 C C 2.789 177.575 174.990 -0.339 0.000 1.295 276 C CA 0.751 59.546 59.018 -0.371 0.000 1.738 276 C CB -0.837 26.561 27.740 -0.570 0.000 1.987 276 C HN 0.559 nan 8.230 nan 0.000 0.492 277 R N 1.155 121.483 120.500 -0.287 0.000 2.105 277 R HA -0.160 4.179 4.340 -0.002 0.000 0.239 277 R C 1.555 177.702 176.300 -0.255 0.000 1.135 277 R CA 2.043 57.995 56.100 -0.247 0.000 0.967 277 R CB -0.393 29.838 30.300 -0.116 0.000 0.861 277 R HN 0.448 nan 8.270 nan 0.000 0.442 278 D N 0.545 120.834 120.400 -0.185 0.000 2.117 278 D HA -0.101 4.537 4.640 -0.002 0.000 0.197 278 D C 0.940 177.123 176.300 -0.195 0.000 0.987 278 D CA 0.596 54.507 54.000 -0.148 0.000 0.829 278 D CB -0.143 40.596 40.800 -0.100 0.000 0.961 278 D HN 0.075 nan 8.370 nan 0.000 0.460 282 T N -0.142 114.350 114.554 -0.104 0.000 2.995 282 T HA 0.259 4.608 4.350 -0.002 0.000 0.269 282 T C 1.379 176.041 174.700 -0.063 0.000 1.091 282 T CA 1.220 63.277 62.100 -0.072 0.000 1.128 282 T CB -0.119 68.687 68.868 -0.103 0.000 0.891 282 T HN 0.607 nan 8.240 nan 0.000 0.492 283 G N 0.686 109.428 108.800 -0.095 0.000 2.149 283 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.235 283 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.235 283 G C 0.833 175.606 174.900 -0.212 0.000 1.018 283 G CA 0.270 45.329 45.100 -0.068 0.000 0.728 283 G HN 0.659 nan 8.290 nan 0.000 0.508 284 A N -0.640 122.046 122.820 -0.222 0.000 2.016 284 A HA 0.590 4.909 4.320 -0.002 0.000 0.217 284 A C 1.348 178.788 177.584 -0.240 0.000 1.162 284 A CA 1.513 53.398 52.037 -0.253 0.000 0.662 284 A CB -0.169 18.699 19.000 -0.219 0.000 0.812 284 A HN 1.632 nan 8.150 nan 0.000 0.450 285 I N -5.880 114.561 120.570 -0.215 0.000 2.785 285 I HA 0.510 4.678 4.170 -0.002 0.000 0.302 285 I C -0.626 175.403 176.117 -0.146 0.000 1.069 285 I CA -0.808 60.374 61.300 -0.196 0.000 1.045 285 I CB 1.858 39.721 38.000 -0.229 0.000 1.236 285 I HN -0.143 nan 8.210 nan 0.000 0.429 286 D N 2.330 122.653 120.400 -0.129 0.000 2.379 286 D HA 0.193 4.831 4.640 -0.002 0.000 0.218 286 D C 0.164 176.391 176.300 -0.122 0.000 1.006 286 D CA 1.144 55.101 54.000 -0.071 0.000 0.893 286 D CB 1.532 42.327 40.800 -0.009 0.000 1.019 286 D HN 0.322 nan 8.370 nan 0.000 0.503 287 V N 0.855 120.625 119.914 -0.240 0.000 2.789 287 V HA 0.273 4.392 4.120 -0.002 0.000 0.311 287 V C -0.555 175.315 176.094 -0.373 0.000 1.073 287 V CA -1.023 61.067 62.300 -0.349 0.000 0.921 287 V CB 2.663 34.089 31.823 -0.661 0.000 1.009 287 V HN 0.117 nan 8.190 nan 0.000 0.426 288 C N 4.983 124.101 119.300 -0.303 0.000 2.281 288 C HA 0.554 5.012 4.460 -0.002 0.000 0.323 288 C C 0.714 175.600 174.990 -0.173 0.000 1.270 288 C CA -0.570 58.297 59.018 -0.252 0.000 1.559 288 C CB 0.093 27.677 27.740 -0.259 0.000 2.239 288 C HN 0.988 nan 8.230 nan 0.000 0.488 289 N N 4.474 123.102 118.700 -0.119 0.000 2.453 289 N HA 0.071 4.809 4.740 -0.002 0.000 0.270 289 N C -0.345 175.233 175.510 0.112 0.000 1.195 289 N CA -0.570 52.491 53.050 0.018 0.000 0.902 289 N CB -0.302 38.185 38.487 -0.000 0.000 1.186 289 N HN 0.601 nan 8.380 nan 0.000 0.510 290 F N 2.129 122.036 119.950 -0.071 0.000 2.604 290 F HA -0.027 4.499 4.527 -0.002 0.000 0.390 290 F C 0.452 176.238 175.800 -0.022 0.000 1.053 290 F CA 0.008 57.979 58.000 -0.049 0.000 1.256 290 F CB 0.416 39.335 39.000 -0.136 0.000 0.996 290 F HN 0.130 nan 8.300 nan 0.000 0.564 291 D N 4.359 124.539 120.400 -0.367 0.000 2.396 291 D HA 0.079 4.718 4.640 -0.002 0.000 0.225 291 D C 1.012 177.094 176.300 -0.364 0.000 1.121 291 D CA 0.196 53.960 54.000 -0.394 0.000 0.853 291 D CB 1.411 42.320 40.800 0.182 0.000 1.043 291 D HN 0.619 nan 8.370 nan 0.000 0.500 292 S N 2.587 118.164 115.700 -0.205 0.000 2.365 292 S HA -0.194 4.275 4.470 -0.002 0.000 0.225 292 S C 1.733 176.388 174.600 0.092 0.000 1.039 292 S CA 1.774 60.000 58.200 0.043 0.000 1.033 292 S CB 0.046 63.335 63.200 0.149 0.000 0.887 292 S HN 0.460 nan 8.310 nan 0.000 0.447 293 S N -0.621 115.161 115.700 0.137 0.000 2.507 293 S HA 0.012 4.481 4.470 -0.002 0.000 0.235 293 S C 0.937 175.651 174.600 0.190 0.000 0.988 293 S CA 0.505 58.782 58.200 0.128 0.000 0.944 293 S CB -0.253 62.990 63.200 0.072 0.000 0.762 293 S HN 0.751 nan 8.310 nan 0.000 0.526 294 W N 1.955 123.255 121.300 0.000 0.000 3.107 294 W HA 0.352 5.011 4.660 -0.003 0.000 0.293 294 W C 0.038 176.578 176.519 0.034 0.000 1.239 294 W CA -0.366 56.991 57.345 0.020 0.000 1.653 294 W CB 0.016 29.472 29.460 -0.006 0.000 1.068 294 W HN 0.063 nan 8.180 nan 0.000 0.615 295 S N -0.827 114.984 115.700 0.185 0.000 2.569 295 S HA 0.460 4.929 4.470 -0.002 0.000 0.215 295 S C 0.683 175.487 174.600 0.339 0.000 1.096 295 S CA 0.037 58.356 58.200 0.199 0.000 1.183 295 S CB 0.427 63.653 63.200 0.044 0.000 1.324 295 S HN 0.226 nan 8.310 nan 0.000 0.421 296 G N 0.571 109.586 108.800 0.357 0.000 2.195 296 G HA2 0.233 4.192 3.960 -0.002 0.000 0.224 296 G HA3 0.233 4.192 3.960 -0.002 0.000 0.224 296 G C 0.768 176.017 174.900 0.581 0.000 0.990 296 G CA 0.057 45.484 45.100 0.546 0.000 0.639 296 G HN 1.849 nan 8.290 nan 0.000 0.514 297 G N -0.621 108.398 108.800 0.365 0.000 2.698 297 G HA2 0.155 4.114 3.960 -0.002 0.000 0.225 297 G HA3 0.155 4.114 3.960 -0.002 0.000 0.225 297 G C -0.989 174.044 174.900 0.222 0.000 1.345 297 G CA 0.283 45.564 45.100 0.301 0.000 0.871 297 G HN 0.599 nan 8.290 nan 0.000 0.540 298 P HA -0.070 nan 4.420 nan 0.000 0.216 298 P C 2.109 179.319 177.300 -0.151 0.000 1.150 298 P CA 2.686 65.630 63.100 -0.260 0.000 0.843 298 P CB -0.122 31.164 31.700 -0.690 0.000 0.787 299 T N -0.795 113.806 114.554 0.078 0.000 2.720 299 T HA -0.177 4.171 4.350 -0.002 0.000 0.268 299 T C 1.855 176.411 174.700 -0.240 0.000 1.037 299 T CA 1.778 63.832 62.100 -0.077 0.000 1.144 299 T CB -0.919 67.775 68.868 -0.290 0.000 0.864 299 T HN 0.069 nan 8.240 nan 0.000 0.444 300 A N 0.092 122.848 122.820 -0.107 0.000 1.873 300 A HA -0.070 4.249 4.320 -0.002 0.000 0.215 300 A C 2.062 179.794 177.584 0.246 0.000 1.186 300 A CA 1.378 53.455 52.037 0.066 0.000 0.616 300 A CB -1.152 18.116 19.000 0.446 0.000 0.823 300 A HN 0.690 nan 8.150 nan 0.000 0.442 301 W N 0.656 122.041 121.300 0.143 0.000 2.358 301 W HA -0.149 4.509 4.660 -0.002 0.000 0.303 301 W C 1.732 178.231 176.519 -0.034 0.000 1.208 301 W CA 1.900 59.349 57.345 0.174 0.000 1.274 301 W CB -0.198 29.284 29.460 0.037 0.000 1.138 301 W HN 0.255 nan 8.180 nan 0.000 0.515 302 L N 0.221 121.521 121.223 0.128 0.000 2.191 302 L HA -0.161 4.177 4.340 -0.002 0.000 0.212 302 L C 2.556 179.338 176.870 -0.146 0.000 1.103 302 L CA 1.181 55.993 54.840 -0.047 0.000 0.769 302 L CB -0.714 41.242 42.059 -0.172 0.000 0.908 302 L HN -0.023 nan 8.230 nan 0.000 0.438 303 R N -0.751 119.657 120.500 -0.153 0.000 2.062 303 R HA -0.085 4.253 4.340 -0.002 0.000 0.229 303 R C 2.303 178.467 176.300 -0.228 0.000 1.128 303 R CA 1.739 57.736 56.100 -0.172 0.000 0.960 303 R CB -0.578 29.614 30.300 -0.181 0.000 0.855 303 R HN 0.257 nan 8.270 nan 0.000 0.432 304 T N 1.127 115.487 114.554 -0.323 0.000 2.720 304 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 304 T C 1.940 176.374 174.700 -0.443 0.000 1.037 304 T CA 1.428 63.249 62.100 -0.464 0.000 1.144 304 T CB -0.247 68.188 68.868 -0.723 0.000 0.864 304 T HN 0.371 nan 8.240 nan 0.000 0.444 305 A N 1.514 124.005 122.820 -0.549 0.000 1.908 305 A HA 0.095 4.413 4.320 -0.002 0.000 0.218 305 A C 2.664 180.207 177.584 -0.069 0.000 1.181 305 A CA 1.935 53.727 52.037 -0.409 0.000 0.627 305 A CB -1.159 17.553 19.000 -0.479 0.000 0.818 305 A HN 0.517 nan 8.150 nan 0.000 0.445 306 A N -0.017 122.735 122.820 -0.115 0.000 1.902 306 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 306 A C 2.116 179.651 177.584 -0.082 0.000 1.181 306 A CA 1.553 53.539 52.037 -0.084 0.000 0.623 306 A CB -0.651 18.300 19.000 -0.082 0.000 0.818 306 A HN 0.514 nan 8.150 nan 0.000 0.443 307 I N -0.160 120.356 120.570 -0.090 0.000 2.286 307 I HA -0.292 3.876 4.170 -0.002 0.000 0.248 307 I C 2.917 179.065 176.117 0.051 0.000 1.115 307 I CA 1.050 62.334 61.300 -0.026 0.000 1.392 307 I CB -0.378 37.583 38.000 -0.064 0.000 1.065 307 I HN 0.361 nan 8.210 nan 0.000 0.418 308 A N 0.980 123.791 122.820 -0.015 0.000 1.972 308 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 308 A C 2.441 180.036 177.584 0.018 0.000 1.169 308 A CA 2.330 54.388 52.037 0.035 0.000 0.635 308 A CB -1.134 17.885 19.000 0.033 0.000 0.810 308 A HN 0.554 nan 8.150 nan 0.000 0.446 309 T N -1.626 112.846 114.554 -0.136 0.000 2.867 309 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 309 T C 1.969 176.582 174.700 -0.145 0.000 1.057 309 T CA 1.806 63.737 62.100 -0.281 0.000 1.136 309 T CB -0.810 67.829 68.868 -0.383 0.000 0.874 309 T HN 0.714 nan 8.240 nan 0.000 0.466 310 S N -0.082 115.555 115.700 -0.105 0.000 2.481 310 S HA 0.008 4.477 4.470 -0.002 0.000 0.231 310 S C 1.362 175.827 174.600 -0.225 0.000 0.996 310 S CA 0.109 58.209 58.200 -0.167 0.000 0.942 310 S CB -0.741 62.338 63.200 -0.202 0.000 0.768 310 S HN 0.635 nan 8.310 nan 0.000 0.520 311 Y N 1.195 121.440 120.300 -0.091 0.000 2.467 311 Y HA 0.273 4.823 4.550 -0.001 0.000 0.250 311 Y C 0.075 175.940 175.900 -0.059 0.000 1.155 311 Y CA -0.486 57.571 58.100 -0.071 0.000 1.249 311 Y CB 0.303 38.717 38.460 -0.077 0.000 1.146 311 Y HN 0.105 nan 8.280 nan 0.000 0.524 312 D N -0.143 120.288 120.400 0.051 0.000 2.837 312 D HA -0.150 4.489 4.640 -0.002 0.000 0.230 312 D C -0.726 175.605 176.300 0.051 0.000 1.152 312 D CA 0.519 54.533 54.000 0.023 0.000 0.736 312 D CB -1.357 39.454 40.800 0.020 0.000 1.084 312 D HN -0.005 nan 8.370 nan 0.000 0.429 313 V N 0.451 120.405 119.914 0.067 0.000 2.472 313 V HA 0.236 4.354 4.120 -0.002 0.000 0.290 313 V C 0.983 177.126 176.094 0.082 0.000 1.037 313 V CA -0.545 61.773 62.300 0.031 0.000 0.908 313 V CB 2.008 33.808 31.823 -0.039 0.000 0.985 313 V HN 0.020 nan 8.190 nan 0.000 0.454 317 H N -0.099 119.098 119.070 0.210 0.000 3.159 317 H HA 0.181 4.735 4.556 -0.003 0.000 0.313 317 H C -1.436 173.972 175.328 0.134 0.000 1.071 317 H CA -0.460 55.708 56.048 0.199 0.000 1.451 317 H CB 0.849 30.627 29.762 0.027 0.000 2.075 317 H HN 0.724 nan 8.280 nan 0.000 0.443 318 H N 6.050 125.185 119.070 0.108 0.000 3.138 318 H HA 0.035 4.590 4.556 -0.003 0.000 0.275 318 H C 0.602 176.038 175.328 0.179 0.000 0.997 318 H CA 1.403 57.532 56.048 0.134 0.000 1.460 318 H CB 0.474 30.309 29.762 0.122 0.000 1.524 318 H HN 0.926 nan 8.280 nan 0.000 0.532 319 E N 3.695 123.713 120.200 -0.303 0.000 3.548 319 E HA -0.339 4.009 4.350 -0.002 0.000 0.311 319 E C -0.470 175.971 176.600 -0.264 0.000 1.526 319 E CA 1.097 57.238 56.400 -0.431 0.000 2.079 319 E CB -0.871 28.465 29.700 -0.607 0.000 1.934 319 E HN 0.770 nan 8.360 nan 0.000 0.458 320 E N -0.394 119.657 120.200 -0.247 0.000 2.252 320 E HA -0.165 4.183 4.350 -0.002 0.000 0.218 320 E C -1.444 174.903 176.600 -0.421 0.000 1.253 320 E CA 1.114 57.373 56.400 -0.235 0.000 0.705 320 E CB -1.196 28.429 29.700 -0.126 0.000 1.172 320 E HN 0.522 nan 8.360 nan 0.000 0.369 321 P HA -0.237 nan 4.420 nan 0.000 0.219 321 P C 1.538 178.482 177.300 -0.594 0.000 1.146 321 P CA 1.381 63.986 63.100 -0.824 0.000 0.808 321 P CB 0.104 30.874 31.700 -1.551 0.000 0.779 322 Q N -0.011 119.581 119.800 -0.346 0.000 2.439 322 Q HA -0.058 4.281 4.340 -0.002 0.000 0.211 322 Q C 1.641 177.795 176.000 0.257 0.000 0.978 322 Q CA 1.180 56.994 55.803 0.019 0.000 0.897 322 Q CB -0.969 27.584 28.738 -0.309 0.000 0.956 322 Q HN 0.238 nan 8.270 nan 0.000 0.483 323 V N 0.418 120.314 119.914 -0.030 0.000 3.350 323 V HA -0.046 4.072 4.120 -0.002 0.000 0.246 323 V C 2.189 178.170 176.094 -0.188 0.000 1.363 323 V CA 1.221 63.527 62.300 0.010 0.000 1.162 323 V CB 0.466 32.243 31.823 -0.078 0.000 0.947 323 V HN 0.513 nan 8.190 nan 0.000 0.454 324 S N 0.861 116.249 115.700 -0.520 0.000 2.399 324 S HA -0.233 4.236 4.470 -0.002 0.000 0.231 324 S C 2.080 176.474 174.600 -0.343 0.000 1.022 324 S CA 2.261 60.027 58.200 -0.723 0.000 0.983 324 S CB -1.027 61.648 63.200 -0.876 0.000 0.803 324 S HN 0.828 nan 8.310 nan 0.000 0.480 325 T N 0.053 114.476 114.554 -0.218 0.000 2.684 325 T HA -0.221 4.127 4.350 -0.002 0.000 0.267 325 T C 1.819 176.472 174.700 -0.078 0.000 1.036 325 T CA 1.590 63.602 62.100 -0.147 0.000 1.148 325 T CB -1.113 67.693 68.868 -0.104 0.000 0.863 325 T HN 0.568 nan 8.240 nan 0.000 0.436 326 H N 1.320 120.446 119.070 0.092 0.000 2.326 326 H HA 0.147 4.702 4.556 -0.003 0.000 0.301 326 H C 2.485 177.995 175.328 0.302 0.000 1.081 326 H CA 1.440 57.622 56.048 0.223 0.000 1.334 326 H CB -0.362 29.498 29.762 0.163 0.000 1.385 326 H HN 0.321 nan 8.280 nan 0.000 0.504 327 L N 0.351 121.701 121.223 0.212 0.000 1.989 327 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 327 L C 2.746 179.555 176.870 -0.101 0.000 1.071 327 L CA 1.024 55.724 54.840 -0.234 0.000 0.749 327 L CB -0.501 40.867 42.059 -1.151 0.000 0.890 327 L HN 0.160 nan 8.230 nan 0.000 0.431 328 L N -0.657 120.499 121.223 -0.111 0.000 2.056 328 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 328 L C 2.819 179.778 176.870 0.147 0.000 1.078 328 L CA 1.088 55.978 54.840 0.083 0.000 0.749 328 L CB -0.667 41.413 42.059 0.035 0.000 0.901 328 L HN 0.247 nan 8.230 nan 0.000 0.433 329 A N -0.024 122.874 122.820 0.130 0.000 1.969 329 A HA -0.196 4.122 4.320 -0.002 0.000 0.218 329 A C 2.505 180.278 177.584 0.315 0.000 1.169 329 A CA 1.724 53.857 52.037 0.160 0.000 0.635 329 A CB -0.615 18.397 19.000 0.021 0.000 0.810 329 A HN 0.516 nan 8.150 nan 0.000 0.445 330 S N -0.820 115.110 115.700 0.383 0.000 2.442 330 S HA -0.066 4.402 4.470 -0.002 0.000 0.236 330 S C 0.853 175.688 174.600 0.392 0.000 1.007 330 S CA 0.495 58.961 58.200 0.443 0.000 0.965 330 S CB -0.236 63.254 63.200 0.484 0.000 0.773 330 S HN 0.529 nan 8.310 nan 0.000 0.504 331 Q N 1.480 121.474 119.800 0.323 0.000 2.230 331 Q HA 0.354 4.693 4.340 -0.002 0.000 0.253 331 Q C -1.970 174.033 176.000 0.005 0.000 0.919 331 Q CA -2.438 53.508 55.803 0.238 0.000 0.908 331 Q CB 1.281 30.146 28.738 0.213 0.000 1.245 331 Q HN 0.193 nan 8.270 nan 0.000 0.437 332 P HA -0.116 nan 4.420 nan 0.000 0.226 332 P C 0.409 177.449 177.300 -0.434 0.000 1.153 332 P CA 1.365 63.832 63.100 -1.056 0.000 0.777 332 P CB 0.304 31.643 31.700 -0.602 0.000 0.794 333 H N -1.714 117.190 119.070 -0.276 0.000 2.486 333 H HA 0.451 5.007 4.556 -0.001 0.000 0.284 333 H C 0.623 175.933 175.328 -0.030 0.000 1.103 333 H CA -0.929 55.039 56.048 -0.133 0.000 1.089 333 H CB -0.904 28.797 29.762 -0.103 0.000 1.603 333 H HN -0.122 nan 8.280 nan 0.000 0.557 334 G N 0.782 109.539 108.800 -0.072 0.000 2.527 334 G HA2 0.325 4.284 3.960 -0.002 0.000 0.248 334 G HA3 0.325 4.284 3.960 -0.002 0.000 0.248 334 G C 0.680 175.620 174.900 0.067 0.000 1.231 334 G CA 0.406 45.508 45.100 0.002 0.000 0.838 334 G HN 0.470 nan 8.290 nan 0.000 0.570 335 T N -0.949 113.673 114.554 0.113 0.000 3.330 335 T HA 0.447 4.796 4.350 -0.002 0.000 0.185 335 T C 0.609 175.380 174.700 0.119 0.000 0.874 335 T CA -0.069 62.123 62.100 0.154 0.000 1.268 335 T CB 0.045 69.089 68.868 0.293 0.000 1.866 335 T HN 0.323 nan 8.240 nan 0.000 0.395 336 I N 1.375 122.035 120.570 0.150 0.000 2.647 336 I HA 0.687 4.856 4.170 -0.002 0.000 0.295 336 I C -0.381 175.751 176.117 0.025 0.000 1.078 336 I CA -1.578 59.747 61.300 0.042 0.000 1.048 336 I CB 2.200 40.175 38.000 -0.042 0.000 1.239 336 I HN 0.660 nan 8.210 nan 0.000 0.421 337 A N 4.586 127.361 122.820 -0.074 0.000 2.279 337 A HA 0.774 5.092 4.320 -0.002 0.000 0.303 337 A C -0.596 176.863 177.584 -0.209 0.000 1.108 337 A CA -0.350 51.595 52.037 -0.153 0.000 0.830 337 A CB 0.640 19.504 19.000 -0.227 0.000 1.106 337 A HN 0.776 nan 8.150 nan 0.000 0.493 338 E N -0.587 119.442 120.200 -0.285 0.000 2.317 338 E HA 0.573 4.922 4.350 -0.002 0.000 0.270 338 E C -1.003 175.289 176.600 -0.513 0.000 0.885 338 E CA -0.824 55.369 56.400 -0.344 0.000 0.760 338 E CB 1.862 31.399 29.700 -0.273 0.000 1.227 338 E HN 0.941 nan 8.360 nan 0.000 0.434 339 C N -0.523 118.479 119.300 -0.498 0.000 3.291 339 C HA 0.740 5.198 4.460 -0.002 0.000 0.316 339 C C -0.933 173.858 174.990 -0.332 0.000 1.391 339 C CA -0.972 57.741 59.018 -0.508 0.000 1.394 339 C CB 0.048 27.474 27.740 -0.523 0.000 1.744 339 C HN 0.694 nan 8.230 nan 0.000 0.461 340 F N 0.246 120.272 119.950 0.126 0.000 2.411 340 F HA 0.465 4.991 4.527 -0.002 0.000 0.324 340 F C 1.167 177.222 175.800 0.425 0.000 1.086 340 F CA -0.097 58.050 58.000 0.244 0.000 1.028 340 F CB 0.367 39.512 39.000 0.242 0.000 1.284 340 F HN 0.786 nan 8.300 nan 0.000 0.501 341 H N 2.496 121.871 119.070 0.509 0.000 2.732 341 H HA 0.123 4.678 4.556 -0.002 0.000 0.351 341 H C -1.920 173.499 175.328 0.151 0.000 1.090 341 H CA -1.803 54.454 56.048 0.348 0.000 1.431 341 H CB 1.516 31.512 29.762 0.390 0.000 1.447 341 H HN 0.189 nan 8.280 nan 0.000 0.582 342 P HA -0.160 nan 4.420 nan 0.000 0.217 342 P C 0.736 178.086 177.300 0.083 0.000 1.151 342 P CA 1.681 64.552 63.100 -0.381 0.000 0.849 342 P CB 0.277 31.488 31.700 -0.815 0.000 0.787 343 D N -2.121 118.487 120.400 0.347 0.000 2.309 343 D HA -0.109 4.529 4.640 -0.002 0.000 0.212 343 D C 1.906 178.223 176.300 0.029 0.000 0.968 343 D CA 0.777 54.832 54.000 0.092 0.000 0.882 343 D CB -0.175 40.563 40.800 -0.103 0.000 0.918 343 D HN 0.109 nan 8.370 nan 0.000 0.503 344 R N -0.307 120.258 120.500 0.109 0.000 2.394 344 R HA 0.080 4.419 4.340 -0.002 0.000 0.220 344 R C -0.711 175.547 176.300 -0.070 0.000 0.887 344 R CA 0.115 56.209 56.100 -0.011 0.000 1.034 344 R CB 0.766 31.084 30.300 0.030 0.000 1.179 344 R HN -0.022 nan 8.270 nan 0.000 0.561 345 D N 0.297 120.771 120.400 0.123 0.000 2.479 345 D HA 0.185 4.823 4.640 -0.002 0.000 0.246 345 D C -2.047 174.404 176.300 0.251 0.000 1.336 345 D CA -1.835 52.258 54.000 0.155 0.000 0.967 345 D CB 2.181 43.245 40.800 0.439 0.000 1.275 345 D HN -0.092 nan 8.370 nan 0.000 0.577 346 P HA 0.037 nan 4.420 nan 0.000 0.239 346 P C 1.137 178.385 177.300 -0.086 0.000 1.188 346 P CA 0.043 63.128 63.100 -0.026 0.000 0.794 346 P CB 0.262 31.887 31.700 -0.126 0.000 0.937 347 F N -0.561 119.397 119.950 0.013 0.000 2.113 347 F HA -0.070 4.455 4.527 -0.002 0.000 0.297 347 F C 2.696 178.399 175.800 -0.161 0.000 1.103 347 F CA 0.678 58.555 58.000 -0.205 0.000 1.248 347 F CB -1.697 37.136 39.000 -0.279 0.000 0.999 347 F HN 0.017 nan 8.300 nan 0.000 0.475 348 W N -0.459 120.845 121.300 0.008 0.000 2.363 348 W HA -0.220 4.439 4.660 -0.002 0.000 0.296 348 W C 1.398 177.664 176.519 -0.421 0.000 1.212 348 W CA 1.361 58.557 57.345 -0.249 0.000 1.260 348 W CB -0.679 28.539 29.460 -0.404 0.000 1.131 348 W HN 0.130 nan 8.180 nan 0.000 0.530 349 W N 1.083 122.306 121.300 -0.128 0.000 2.905 349 W HA 0.056 4.715 4.660 -0.002 0.000 0.251 349 W C 0.548 176.877 176.519 -0.318 0.000 1.305 349 W CA 0.047 57.233 57.345 -0.264 0.000 1.465 349 W CB -0.403 29.006 29.460 -0.085 0.000 1.122 349 W HN -0.293 nan 8.180 nan 0.000 0.659 353 T N -0.514 113.961 114.554 -0.132 0.000 3.160 353 T HA 0.003 4.352 4.350 -0.002 0.000 0.257 353 T C 0.764 175.429 174.700 -0.058 0.000 1.147 353 T CA 0.822 62.874 62.100 -0.081 0.000 1.064 353 T CB -0.403 68.461 68.868 -0.007 0.000 0.949 353 T HN 0.674 nan 8.240 nan 0.000 0.526 354 N N 0.644 119.312 118.700 -0.054 0.000 2.571 354 N HA 0.136 4.875 4.740 -0.002 0.000 0.298 354 N C -0.644 174.853 175.510 -0.021 0.000 1.671 354 N CA -0.659 52.396 53.050 0.008 0.000 0.900 354 N CB -0.056 38.496 38.487 0.108 0.000 1.365 354 N HN 0.283 nan 8.380 nan 0.000 0.493 355 R N 0.765 121.110 120.500 -0.259 0.000 2.537 355 R HA 0.252 4.590 4.340 -0.002 0.000 0.280 355 R C -2.174 174.037 176.300 -0.149 0.000 1.058 355 R CA -1.005 54.841 56.100 -0.422 0.000 1.057 355 R CB -0.099 29.718 30.300 -0.807 0.000 0.973 355 R HN 0.179 nan 8.270 nan 0.000 0.438 356 P HA 0.042 nan 4.420 nan 0.000 0.276 356 P C -1.131 176.169 177.300 0.001 0.000 1.230 356 P CA -0.418 62.698 63.100 0.025 0.000 0.776 356 P CB 0.613 32.358 31.700 0.075 0.000 0.888 357 K N 2.842 123.250 120.400 0.013 0.000 2.326 357 K HA 0.265 4.584 4.320 -0.002 0.000 0.275 357 K C -0.185 176.444 176.600 0.048 0.000 1.018 357 K CA -0.171 56.136 56.287 0.034 0.000 0.962 357 K CB -0.107 32.414 32.500 0.035 0.000 0.953 357 K HN 0.317 nan 8.250 nan 0.000 0.475 358 L N 2.479 123.749 121.223 0.077 0.000 2.455 358 L HA 0.103 4.442 4.340 -0.002 0.000 0.272 358 L C 0.351 177.254 176.870 0.056 0.000 1.174 358 L CA 0.219 55.104 54.840 0.075 0.000 0.869 358 L CB 0.210 42.338 42.059 0.115 0.000 1.130 358 L HN 0.786 nan 8.230 nan 0.000 0.474 359 N N 3.572 122.294 118.700 0.038 0.000 2.504 359 N HA 0.192 4.931 4.740 -0.002 0.000 0.280 359 N C -0.434 175.091 175.510 0.025 0.000 1.052 359 N CA -0.513 52.555 53.050 0.029 0.000 0.887 359 N CB 0.648 39.144 38.487 0.015 0.000 1.323 359 N HN 0.722 nan 8.380 nan 0.000 0.509 360 N N 2.617 121.337 118.700 0.034 0.000 2.714 360 N HA -0.220 4.518 4.740 -0.002 0.000 0.250 360 N C 0.608 176.139 175.510 0.034 0.000 1.117 360 N CA 0.512 53.582 53.050 0.033 0.000 0.719 360 N CB -0.875 37.624 38.487 0.020 0.000 1.081 360 N HN 0.959 nan 8.380 nan 0.000 0.557 361 G N -1.740 107.087 108.800 0.044 0.000 2.179 361 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.260 361 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.260 361 G C 0.128 175.029 174.900 0.002 0.000 0.977 361 G CA 0.769 45.888 45.100 0.033 0.000 0.641 361 G HN 0.397 nan 8.290 nan 0.000 0.533 362 T N 0.318 114.873 114.554 0.002 0.000 2.888 362 T HA 0.667 5.015 4.350 -0.002 0.000 0.284 362 T C -0.243 174.450 174.700 -0.012 0.000 1.017 362 T CA -0.328 61.762 62.100 -0.017 0.000 1.022 362 T CB 2.163 71.016 68.868 -0.024 0.000 1.013 362 T HN 0.649 nan 8.240 nan 0.000 0.465 363 L N 2.203 123.408 121.223 -0.029 0.000 2.341 363 L HA 0.675 5.013 4.340 -0.002 0.000 0.278 363 L C -0.713 176.118 176.870 -0.064 0.000 1.005 363 L CA -0.339 54.490 54.840 -0.019 0.000 0.818 363 L CB 1.662 43.723 42.059 0.004 0.000 1.259 363 L HN 0.558 nan 8.230 nan 0.000 0.418 364 T N 5.772 120.289 114.554 -0.062 0.000 2.779 364 T HA 0.479 4.828 4.350 -0.002 0.000 0.280 364 T C -0.181 174.443 174.700 -0.127 0.000 0.987 364 T CA -0.361 61.662 62.100 -0.129 0.000 0.966 364 T CB 1.131 69.936 68.868 -0.104 0.000 0.933 364 T HN 0.409 nan 8.240 nan 0.000 0.442 365 L N 3.132 124.193 121.223 -0.270 0.000 2.350 365 L HA 0.430 4.769 4.340 -0.002 0.000 0.275 365 L C 1.273 178.074 176.870 -0.115 0.000 1.099 365 L CA -0.681 54.018 54.840 -0.236 0.000 0.808 365 L CB 1.065 42.826 42.059 -0.497 0.000 1.149 365 L HN 0.731 nan 8.230 nan 0.000 0.442 366 S N 0.235 115.959 115.700 0.041 0.000 2.641 366 S HA 0.107 4.576 4.470 -0.002 0.000 0.261 366 S C 0.354 175.121 174.600 0.279 0.000 1.257 366 S CA -0.619 57.649 58.200 0.113 0.000 0.983 366 S CB 0.922 64.164 63.200 0.070 0.000 0.990 366 S HN 0.599 nan 8.310 nan 0.000 0.572 367 D N -0.078 120.438 120.400 0.194 0.000 2.340 367 D HA 0.152 4.790 4.640 -0.002 0.000 0.220 367 D C 0.107 176.422 176.300 0.026 0.000 1.039 367 D CA 0.073 54.168 54.000 0.159 0.000 0.866 367 D CB -0.077 40.784 40.800 0.101 0.000 0.913 367 D HN 0.274 nan 8.370 nan 0.000 0.523 368 R N 1.728 122.237 120.500 0.015 0.000 2.502 368 R HA 0.070 4.408 4.340 -0.002 0.000 0.292 368 R C -2.279 173.943 176.300 -0.131 0.000 0.998 368 R CA -1.121 54.946 56.100 -0.056 0.000 1.056 368 R CB -0.354 29.907 30.300 -0.066 0.000 0.939 368 R HN 0.048 nan 8.270 nan 0.000 0.411 369 P HA -0.042 nan 4.420 nan 0.000 0.267 369 P C 0.669 177.812 177.300 -0.261 0.000 1.201 369 P CA 0.770 63.750 63.100 -0.200 0.000 0.775 369 P CB 0.526 32.141 31.700 -0.143 0.000 0.854 370 G N 0.929 109.532 108.800 -0.328 0.000 2.566 370 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.280 370 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.280 370 G C 0.531 175.063 174.900 -0.614 0.000 1.225 370 G CA 0.066 44.934 45.100 -0.386 0.000 0.966 370 G HN 0.483 nan 8.290 nan 0.000 0.560 371 L N 2.273 123.150 121.223 -0.577 0.000 2.217 371 L HA 0.338 4.677 4.340 -0.002 0.000 0.211 371 L C 2.769 179.045 176.870 -0.990 0.000 1.107 371 L CA 2.649 56.988 54.840 -0.835 0.000 0.783 371 L CB -1.089 40.695 42.059 -0.457 0.000 0.919 371 L HN 2.384 nan 8.230 nan 0.000 0.442 372 G N -1.735 106.705 108.800 -0.599 0.000 2.176 372 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.252 372 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.252 372 G C -0.098 174.612 174.900 -0.316 0.000 1.024 372 G CA 0.157 44.994 45.100 -0.440 0.000 0.755 372 G HN 0.357 nan 8.290 nan 0.000 0.507 373 W N 0.156 121.483 121.300 0.044 0.000 2.390 373 W HA 0.555 5.214 4.660 -0.002 0.000 0.312 373 W C -0.268 176.273 176.519 0.037 0.000 1.123 373 W CA -1.217 56.148 57.345 0.033 0.000 1.202 373 W CB 1.130 30.614 29.460 0.039 0.000 1.251 373 W HN -0.042 nan 8.180 nan 0.000 0.511 374 D N 3.740 124.328 120.400 0.313 0.000 2.396 374 D HA 0.270 4.908 4.640 -0.002 0.000 0.225 374 D C -0.171 176.213 176.300 0.140 0.000 1.121 374 D CA -0.136 53.984 54.000 0.200 0.000 0.853 374 D CB 0.974 41.863 40.800 0.148 0.000 1.043 374 D HN 0.091 nan 8.370 nan 0.000 0.500 375 L N 2.215 123.520 121.223 0.137 0.000 2.371 375 L HA 0.222 4.560 4.340 -0.002 0.000 0.272 375 L C 1.105 177.915 176.870 -0.101 0.000 1.124 375 L CA -0.438 54.361 54.840 -0.068 0.000 0.816 375 L CB 0.691 42.591 42.059 -0.264 0.000 1.129 375 L HN 0.245 nan 8.230 nan 0.000 0.448 376 N N 1.716 120.318 118.700 -0.164 0.000 2.402 376 N HA 0.035 4.774 4.740 -0.002 0.000 0.252 376 N C 0.064 175.516 175.510 -0.096 0.000 1.118 376 N CA -0.458 52.569 53.050 -0.038 0.000 0.945 376 N CB 0.503 38.970 38.487 -0.033 0.000 1.147 376 N HN 0.518 nan 8.380 nan 0.000 0.495 377 W N 2.340 123.695 121.300 0.092 0.000 3.047 377 W HA 0.085 4.743 4.660 -0.003 0.000 0.250 377 W C 1.132 177.724 176.519 0.121 0.000 1.314 377 W CA -0.245 57.159 57.345 0.098 0.000 1.540 377 W CB 0.385 29.890 29.460 0.075 0.000 1.127 377 W HN 0.595 nan 8.180 nan 0.000 0.679 378 D N -1.411 119.150 120.400 0.268 0.000 2.162 378 D HA -0.183 4.455 4.640 -0.002 0.000 0.203 378 D C 1.644 178.056 176.300 0.185 0.000 0.967 378 D CA 1.044 55.169 54.000 0.208 0.000 0.840 378 D CB -0.751 40.148 40.800 0.166 0.000 0.972 378 D HN 0.160 nan 8.370 nan 0.000 0.482 379 Y N 1.593 121.922 120.300 0.049 0.000 2.163 379 Y HA -0.166 4.383 4.550 -0.002 0.000 0.288 379 Y C 2.100 178.025 175.900 0.041 0.000 1.136 379 Y CA 1.028 59.144 58.100 0.026 0.000 1.147 379 Y CB -0.124 38.325 38.460 -0.019 0.000 0.987 379 Y HN -0.161 nan 8.280 nan 0.000 0.509 380 I N 0.440 121.096 120.570 0.142 0.000 2.285 380 I HA -0.333 3.835 4.170 -0.002 0.000 0.253 380 I C 0.255 176.512 176.117 0.233 0.000 1.104 380 I CA 1.538 62.852 61.300 0.022 0.000 1.372 380 I CB -1.426 36.461 38.000 -0.187 0.000 1.057 380 I HN 0.244 nan 8.210 nan 0.000 0.431 381 D N 2.819 123.388 120.400 0.281 0.000 2.541 381 D HA 0.148 4.787 4.640 -0.002 0.000 0.231 381 D C 0.571 176.950 176.300 0.131 0.000 1.163 381 D CA 0.503 54.703 54.000 0.333 0.000 1.077 381 D CB -0.293 40.622 40.800 0.191 0.000 1.110 381 D HN 0.446 nan 8.370 nan 0.000 0.499 382 Q N 1.352 121.311 119.800 0.265 0.000 2.925 382 Q HA 0.095 4.433 4.340 -0.002 0.000 0.276 382 Q C -1.098 175.052 176.000 0.249 0.000 0.711 382 Q CA -0.405 55.454 55.803 0.093 0.000 1.021 382 Q CB 0.464 29.155 28.738 -0.079 0.000 1.494 382 Q HN 0.506 nan 8.270 nan 0.000 0.367 383 Y N 0.000 120.320 120.300 0.034 0.000 2.660 383 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 383 Y CA 0.000 58.146 58.100 0.077 0.000 1.940 383 Y CB 0.000 38.511 38.460 0.085 0.000 1.050 383 Y HN 0.000 nan 8.280 nan 0.000 0.758