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 1pxt_1_A DATA FIRST_RESID 28 DATA SEQUENCE LLEKRPEDVV IVAANRSAIG KGFKGAFKDV NTDYLLYNFL NEFIGRFPEP DATA SEQUENCE LRADLNLIEE VACGNVLNVG AGATEHRAAC LASGIPYSTP FVALNRQCSS DATA SEQUENCE GLTAVNDIAN KIKVGQIDIG LALGVESMTN NYKNXXXXXX XXXXXXQKNR DATA SEQUENCE EAKKCLIPMG ITNENXXXXX XXXRKDQDEF AANSYQKAYK AKNEGLFEDE DATA SEQUENCE ILPIKLPDGS ICQSDEGPRP XXXXXXXXXX XXXXXXXXXX XXXXXXXQVS DATA SEQUENCE DGVAGVLLAR RSVANQLNLP VLGRYIDFQT VGVPPEIMGV GPAYAIPKVL DATA SEQUENCE EATGLQVQDI DIFEINEAFA AQALYCIHKL GIDLNKVNPR GGAIALGHPL DATA SEQUENCE GCTGARQVAT ILRELKKDQI GVVSMCIGTG MGAAAIFIKE 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.856 176.870 -0.023 0.000 1.165 28 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 28 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 29 L N 2.732 123.943 121.223 -0.019 0.000 2.949 29 L HA 0.309 4.649 4.340 0.000 0.000 0.263 29 L C 0.038 176.904 176.870 -0.007 0.000 1.190 29 L CA 0.881 55.714 54.840 -0.012 0.000 1.022 29 L CB -1.509 40.543 42.059 -0.011 0.000 1.313 29 L HN 0.293 nan 8.230 nan 0.000 0.413 30 E N 0.135 120.330 120.200 -0.007 0.000 2.202 30 E HA 0.530 4.880 4.350 0.000 0.000 0.272 30 E C -0.356 176.243 176.600 -0.001 0.000 0.951 30 E CA -0.561 55.837 56.400 -0.004 0.000 0.813 30 E CB 0.906 30.604 29.700 -0.005 0.000 1.151 30 E HN 0.120 nan 8.360 nan 0.000 0.398 31 K N 0.894 121.296 120.400 0.002 0.000 2.394 31 K HA 0.653 4.973 4.320 0.000 0.000 0.260 31 K C -0.841 175.763 176.600 0.006 0.000 0.967 31 K CA -0.736 55.554 56.287 0.006 0.000 0.855 31 K CB 1.389 33.895 32.500 0.009 0.000 1.101 31 K HN 0.170 nan 8.250 nan 0.000 0.433 32 R N 2.804 123.308 120.500 0.007 0.000 2.668 32 R HA 0.417 4.757 4.340 0.000 0.000 0.279 32 R C -1.748 174.558 176.300 0.009 0.000 0.976 32 R CA -2.124 53.980 56.100 0.007 0.000 0.978 32 R CB 0.662 30.965 30.300 0.006 0.000 1.133 32 R HN 0.469 nan 8.270 nan 0.000 0.484 33 P HA -0.230 nan 4.420 nan 0.000 0.220 33 P C 0.209 177.515 177.300 0.010 0.000 1.148 33 P CA 1.296 64.400 63.100 0.007 0.000 0.803 33 P CB 0.196 31.898 31.700 0.003 0.000 0.782 34 E N -0.055 120.152 120.200 0.011 0.000 2.510 34 E HA -0.087 4.263 4.350 0.000 0.000 0.202 34 E C -0.380 176.235 176.600 0.026 0.000 1.072 34 E CA 0.199 56.609 56.400 0.015 0.000 0.883 34 E CB -0.675 29.033 29.700 0.014 0.000 0.818 34 E HN 0.222 nan 8.360 nan 0.000 0.548 35 D N 1.307 121.724 120.400 0.028 0.000 2.341 35 D HA 0.128 4.768 4.640 0.000 0.000 0.245 35 D C -0.414 175.921 176.300 0.057 0.000 1.106 35 D CA -0.427 53.600 54.000 0.045 0.000 0.905 35 D CB 1.858 42.682 40.800 0.039 0.000 1.202 35 D HN -0.125 nan 8.370 nan 0.000 0.426 36 V N 2.378 122.351 119.914 0.097 0.000 2.353 36 V HA 0.168 4.288 4.120 0.000 0.000 0.264 36 V C 0.304 176.475 176.094 0.128 0.000 1.049 36 V CA -0.560 61.802 62.300 0.104 0.000 0.896 36 V CB 1.181 33.094 31.823 0.150 0.000 1.025 36 V HN 0.211 nan 8.190 nan 0.000 0.475 37 V N 6.770 126.733 119.914 0.082 0.000 2.398 37 V HA 0.432 4.552 4.120 0.000 0.000 0.286 37 V C -0.008 176.134 176.094 0.081 0.000 1.026 37 V CA -0.599 61.751 62.300 0.084 0.000 0.868 37 V CB 1.903 33.755 31.823 0.047 0.000 0.982 37 V HN 0.685 nan 8.190 nan 0.000 0.443 38 I N 5.573 126.213 120.570 0.117 0.000 2.436 38 I HA 0.089 4.259 4.170 0.000 0.000 0.289 38 I C 0.998 177.153 176.117 0.062 0.000 1.083 38 I CA 0.767 62.131 61.300 0.106 0.000 1.372 38 I CB 1.266 39.349 38.000 0.139 0.000 1.408 38 I HN 0.363 nan 8.210 nan 0.000 0.516 39 V N 5.712 125.640 119.914 0.023 0.000 2.992 39 V HA 0.380 4.500 4.120 0.000 0.000 0.250 39 V C 0.801 176.901 176.094 0.010 0.000 1.090 39 V CA 1.077 63.361 62.300 -0.027 0.000 1.101 39 V CB -0.315 31.430 31.823 -0.131 0.000 0.743 39 V HN 0.870 nan 8.190 nan 0.000 0.468 40 A N -0.751 122.132 122.820 0.105 0.000 2.608 40 A HA 0.872 5.192 4.320 0.000 0.000 0.292 40 A C -1.142 176.701 177.584 0.432 0.000 1.066 40 A CA 0.118 52.325 52.037 0.284 0.000 0.676 40 A CB 1.512 20.712 19.000 0.334 0.000 1.277 40 A HN 0.915 nan 8.150 nan 0.000 0.413 41 A N 1.866 124.933 122.820 0.412 0.000 2.562 41 A HA 0.635 4.955 4.320 0.000 0.000 0.297 41 A C -1.186 176.441 177.584 0.072 0.000 1.100 41 A CA -0.374 51.794 52.037 0.219 0.000 0.914 41 A CB 0.108 19.172 19.000 0.107 0.000 1.490 41 A HN 0.811 nan 8.150 nan 0.000 0.391 42 N N 0.533 119.166 118.700 -0.112 0.000 2.381 42 N HA 0.865 5.605 4.740 0.000 0.000 0.294 42 N C -0.043 175.477 175.510 0.016 0.000 1.216 42 N CA -0.724 52.292 53.050 -0.056 0.000 0.803 42 N CB 1.475 39.903 38.487 -0.098 0.000 1.372 42 N HN 0.803 nan 8.380 nan 0.000 0.500 43 R N -1.549 118.994 120.500 0.073 0.000 2.885 43 R HA 0.796 5.136 4.340 0.000 0.000 0.260 43 R C -0.801 175.568 176.300 0.114 0.000 1.107 43 R CA -0.918 55.172 56.100 -0.016 0.000 0.978 43 R CB 0.682 30.911 30.300 -0.119 0.000 1.227 43 R HN 0.576 nan 8.270 nan 0.000 0.473 44 S N -0.103 115.606 115.700 0.015 0.000 2.767 44 S HA 0.758 5.228 4.470 0.000 0.000 0.300 44 S C 0.006 174.656 174.600 0.084 0.000 1.123 44 S CA -0.650 57.615 58.200 0.109 0.000 0.992 44 S CB 1.426 64.676 63.200 0.084 0.000 1.138 44 S HN 0.832 nan 8.310 nan 0.000 0.550 45 A N 0.565 123.491 122.820 0.177 0.000 2.388 45 A HA 0.558 4.878 4.320 0.000 0.000 0.257 45 A C 0.080 177.794 177.584 0.217 0.000 1.095 45 A CA -0.755 51.359 52.037 0.129 0.000 0.791 45 A CB -0.561 18.505 19.000 0.111 0.000 1.029 45 A HN 0.768 nan 8.150 nan 0.000 0.489 46 I N 3.147 123.775 120.570 0.097 0.000 2.363 46 I HA 0.232 4.403 4.170 0.000 0.000 0.292 46 I C 1.358 177.571 176.117 0.160 0.000 1.075 46 I CA 0.024 61.393 61.300 0.114 0.000 1.333 46 I CB 0.475 38.472 38.000 -0.006 0.000 1.415 46 I HN 0.767 nan 8.210 nan 0.000 0.502 47 G N 5.657 114.678 108.800 0.368 0.000 2.611 47 G HA2 0.176 4.136 3.960 0.000 0.000 0.273 47 G HA3 0.176 4.136 3.960 0.000 0.000 0.273 47 G C -0.415 174.518 174.900 0.055 0.000 1.305 47 G CA -0.521 44.655 45.100 0.127 0.000 1.010 47 G HN 0.623 nan 8.290 nan 0.000 0.509 48 K N -0.648 119.742 120.400 -0.016 0.000 2.123 48 K HA 0.545 4.865 4.320 0.000 0.000 0.259 48 K C 0.528 177.081 176.600 -0.079 0.000 0.960 48 K CA -0.525 55.742 56.287 -0.033 0.000 0.872 48 K CB 1.122 33.608 32.500 -0.023 0.000 1.079 48 K HN 0.559 nan 8.250 nan 0.000 0.440 49 G N 2.000 110.712 108.800 -0.148 0.000 2.483 49 G HA2 0.202 4.162 3.960 0.000 0.000 0.248 49 G HA3 0.202 4.162 3.960 0.000 0.000 0.248 49 G C -0.155 174.589 174.900 -0.261 0.000 1.248 49 G CA -0.267 44.599 45.100 -0.390 0.000 0.838 49 G HN 0.785 nan 8.290 nan 0.000 0.566 50 F N -0.862 119.071 119.950 -0.029 0.000 2.843 50 F HA -0.300 4.228 4.527 0.000 0.000 0.409 50 F C 1.850 177.642 175.800 -0.013 0.000 0.603 50 F CA 2.083 60.071 58.000 -0.021 0.000 0.943 50 F CB -0.976 38.003 39.000 -0.035 0.000 1.548 50 F HN 0.575 nan 8.300 nan 0.000 0.286 51 K N -1.351 119.097 120.400 0.080 0.000 2.658 51 K HA 0.315 4.635 4.320 0.000 0.000 0.202 51 K C 1.508 178.104 176.600 -0.006 0.000 1.563 51 K CA 0.396 56.711 56.287 0.046 0.000 1.129 51 K CB 0.359 32.889 32.500 0.050 0.000 1.507 51 K HN 0.167 nan 8.250 nan 0.000 0.581 52 G N 1.117 109.899 108.800 -0.030 0.000 2.750 52 G HA2 0.142 4.102 3.960 0.000 0.000 0.250 52 G HA3 0.142 4.102 3.960 0.000 0.000 0.250 52 G C 1.146 175.972 174.900 -0.125 0.000 1.230 52 G CA 0.372 45.426 45.100 -0.077 0.000 0.883 52 G HN 0.174 nan 8.290 nan 0.000 0.573 53 A N -0.272 122.393 122.820 -0.258 0.000 1.954 53 A HA -0.176 4.144 4.320 0.000 0.000 0.222 53 A C 1.955 179.361 177.584 -0.296 0.000 1.199 53 A CA 2.313 54.120 52.037 -0.383 0.000 0.657 53 A CB -0.566 18.015 19.000 -0.698 0.000 0.823 53 A HN 0.566 nan 8.150 nan 0.000 0.463 54 F N 0.258 120.193 119.950 -0.025 0.000 2.743 54 F HA 0.070 4.597 4.527 0.000 0.000 0.297 54 F C 1.971 177.740 175.800 -0.052 0.000 1.131 54 F CA 0.773 58.757 58.000 -0.028 0.000 1.426 54 F CB -0.353 38.637 39.000 -0.017 0.000 1.116 54 F HN 0.424 nan 8.300 nan 0.000 0.583 55 K N 0.032 120.487 120.400 0.091 0.000 2.374 55 K HA -0.218 4.102 4.320 0.000 0.000 0.202 55 K C -0.070 176.547 176.600 0.028 0.000 1.044 55 K CA 2.058 58.369 56.287 0.039 0.000 0.933 55 K CB -0.427 32.087 32.500 0.024 0.000 0.745 55 K HN 0.157 nan 8.250 nan 0.000 0.474 56 D N 1.031 121.437 120.400 0.011 0.000 2.755 56 D HA 0.207 4.847 4.640 0.000 0.000 0.257 56 D C -0.864 175.389 176.300 -0.078 0.000 1.291 56 D CA -0.101 53.882 54.000 -0.028 0.000 0.836 56 D CB 0.936 41.709 40.800 -0.045 0.000 1.059 56 D HN 0.007 nan 8.370 nan 0.000 0.486 57 V N 0.134 120.025 119.914 -0.038 0.000 3.225 57 V HA 0.267 4.387 4.120 0.000 0.000 0.293 57 V C -1.104 174.998 176.094 0.013 0.000 1.405 57 V CA -0.875 61.380 62.300 -0.075 0.000 1.038 57 V CB 3.265 34.974 31.823 -0.190 0.000 1.123 57 V HN 0.008 nan 8.190 nan 0.000 0.447 58 N N -0.471 118.257 118.700 0.046 0.000 2.457 58 N HA 0.421 5.161 4.740 0.000 0.000 0.290 58 N C 1.198 176.769 175.510 0.102 0.000 1.232 58 N CA 0.108 53.197 53.050 0.066 0.000 0.852 58 N CB 2.153 40.680 38.487 0.066 0.000 1.313 58 N HN 0.891 nan 8.380 nan 0.000 0.522 59 T N -1.401 113.210 114.554 0.095 0.000 2.684 59 T HA -0.322 4.028 4.350 0.000 0.000 0.267 59 T C 1.180 175.976 174.700 0.160 0.000 1.032 59 T CA 2.240 64.403 62.100 0.106 0.000 1.155 59 T CB -0.780 68.249 68.868 0.268 0.000 0.857 59 T HN 0.747 nan 8.240 nan 0.000 0.457 60 D N 0.112 120.643 120.400 0.218 0.000 2.149 60 D HA -0.180 4.460 4.640 0.000 0.000 0.198 60 D C 1.922 178.346 176.300 0.207 0.000 0.990 60 D CA 1.395 55.521 54.000 0.209 0.000 0.839 60 D CB -1.037 39.843 40.800 0.134 0.000 0.948 60 D HN 0.628 nan 8.370 nan 0.000 0.460 61 Y N 0.911 121.269 120.300 0.097 0.000 2.243 61 Y HA 0.078 4.628 4.550 0.000 0.000 0.293 61 Y C 2.235 178.196 175.900 0.102 0.000 1.124 61 Y CA 1.065 59.242 58.100 0.129 0.000 1.159 61 Y CB -0.112 38.405 38.460 0.094 0.000 1.008 61 Y HN -0.103 nan 8.280 nan 0.000 0.527 62 L N -0.751 120.574 121.223 0.171 0.000 2.083 62 L HA -0.208 4.133 4.340 0.000 0.000 0.209 62 L C 2.250 179.115 176.870 -0.007 0.000 1.083 62 L CA 0.932 55.763 54.840 -0.016 0.000 0.752 62 L CB -0.661 41.283 42.059 -0.192 0.000 0.899 62 L HN 0.296 nan 8.230 nan 0.000 0.433 63 L N -1.108 120.136 121.223 0.035 0.000 2.049 63 L HA -0.207 4.133 4.340 0.000 0.000 0.203 63 L C 2.514 179.465 176.870 0.137 0.000 1.074 63 L CA 1.566 56.451 54.840 0.076 0.000 0.749 63 L CB -0.782 41.313 42.059 0.060 0.000 0.907 63 L HN 0.128 nan 8.230 nan 0.000 0.439 64 Y N 0.803 121.091 120.300 -0.021 0.000 2.102 64 Y HA -0.335 4.215 4.550 0.000 0.000 0.280 64 Y C 2.451 178.287 175.900 -0.106 0.000 1.178 64 Y CA 2.222 60.283 58.100 -0.065 0.000 1.146 64 Y CB -0.590 37.800 38.460 -0.116 0.000 0.968 64 Y HN 0.372 nan 8.280 nan 0.000 0.504 65 N N -0.393 118.141 118.700 -0.276 0.000 2.080 65 N HA -0.202 4.538 4.740 0.000 0.000 0.189 65 N C 1.940 177.330 175.510 -0.201 0.000 1.036 65 N CA 1.543 54.381 53.050 -0.353 0.000 0.846 65 N CB -1.161 37.138 38.487 -0.313 0.000 1.015 65 N HN 0.458 nan 8.380 nan 0.000 0.423 66 F N 2.190 122.031 119.950 -0.182 0.000 2.087 66 F HA -0.206 4.321 4.527 0.000 0.000 0.299 66 F C 1.976 177.707 175.800 -0.115 0.000 1.100 66 F CA 1.174 59.084 58.000 -0.149 0.000 1.226 66 F CB -0.256 38.649 39.000 -0.159 0.000 0.983 66 F HN -0.081 nan 8.300 nan 0.000 0.479 67 L N 0.845 122.011 121.223 -0.095 0.000 2.046 67 L HA -0.240 4.100 4.340 0.000 0.000 0.208 67 L C 2.236 178.931 176.870 -0.292 0.000 1.077 67 L CA 1.551 56.309 54.840 -0.135 0.000 0.747 67 L CB -1.867 40.215 42.059 0.038 0.000 0.896 67 L HN 0.249 nan 8.230 nan 0.000 0.432 68 N N -0.493 118.008 118.700 -0.332 0.000 2.223 68 N HA -0.163 4.577 4.740 0.000 0.000 0.185 68 N C 1.699 177.020 175.510 -0.314 0.000 1.016 68 N CA 0.833 53.678 53.050 -0.342 0.000 0.863 68 N CB 0.088 38.313 38.487 -0.436 0.000 0.983 68 N HN 0.377 nan 8.380 nan 0.000 0.429 69 E N 0.675 120.671 120.200 -0.340 0.000 2.004 69 E HA -0.073 4.277 4.350 0.000 0.000 0.192 69 E C 1.737 178.137 176.600 -0.334 0.000 0.987 69 E CA 0.214 56.430 56.400 -0.306 0.000 0.822 69 E CB -0.801 28.712 29.700 -0.312 0.000 0.779 69 E HN 0.140 nan 8.360 nan 0.000 0.458 70 F N 2.004 121.505 119.950 -0.749 0.000 2.063 70 F HA -0.267 4.261 4.527 0.000 0.000 0.297 70 F C 2.340 177.559 175.800 -0.967 0.000 1.099 70 F CA 1.315 58.823 58.000 -0.819 0.000 1.220 70 F CB -0.834 37.556 39.000 -1.018 0.000 0.972 70 F HN -0.010 nan 8.300 nan 0.000 0.487 71 I N -0.465 119.559 120.570 -0.910 0.000 2.335 71 I HA -0.262 3.908 4.170 0.000 0.000 0.251 71 I C 2.682 178.507 176.117 -0.488 0.000 1.129 71 I CA 1.318 61.994 61.300 -1.040 0.000 1.402 71 I CB -1.237 36.447 38.000 -0.528 0.000 1.069 71 I HN 0.260 nan 8.210 nan 0.000 0.424 72 G N 0.267 108.878 108.800 -0.315 0.000 2.402 72 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 72 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 72 G C 1.588 176.440 174.900 -0.079 0.000 1.162 72 G CA 0.010 45.019 45.100 -0.152 0.000 0.777 72 G HN 0.223 nan 8.290 nan 0.000 0.539 73 R N -0.143 120.306 120.500 -0.085 0.000 3.298 73 R HA 0.167 4.507 4.340 0.000 0.000 0.249 73 R C -0.836 175.575 176.300 0.184 0.000 1.563 73 R CA -0.254 55.872 56.100 0.043 0.000 1.378 73 R CB -0.600 29.750 30.300 0.084 0.000 1.250 73 R HN 0.110 nan 8.270 nan 0.000 0.580 74 F N 1.154 121.033 119.950 -0.119 0.000 2.495 74 F HA 0.438 4.965 4.527 0.000 0.000 0.327 74 F C -1.843 173.896 175.800 -0.102 0.000 1.103 74 F CA -3.710 54.192 58.000 -0.164 0.000 0.949 74 F CB 1.713 40.576 39.000 -0.228 0.000 1.142 74 F HN 0.025 nan 8.300 nan 0.000 0.457 75 P HA -0.030 nan 4.420 nan 0.000 0.264 75 P C 0.792 178.084 177.300 -0.012 0.000 1.193 75 P CA 0.300 63.391 63.100 -0.016 0.000 0.763 75 P CB 0.831 32.489 31.700 -0.069 0.000 0.810 76 E N 5.623 125.822 120.200 -0.002 0.000 2.332 76 E HA -0.267 4.083 4.350 0.000 0.000 0.243 76 E C -0.923 175.669 176.600 -0.014 0.000 1.088 76 E CA 2.704 59.102 56.400 -0.004 0.000 1.048 76 E CB -1.515 28.180 29.700 -0.008 0.000 0.911 76 E HN 0.384 nan 8.360 nan 0.000 0.487 77 P HA -0.194 nan 4.420 nan 0.000 0.214 77 P C 2.005 179.279 177.300 -0.044 0.000 1.163 77 P CA 1.564 64.641 63.100 -0.037 0.000 0.889 77 P CB -0.275 31.396 31.700 -0.048 0.000 0.790 78 L N -0.660 120.520 121.223 -0.070 0.000 1.976 78 L HA -0.145 4.195 4.340 0.000 0.000 0.209 78 L C 3.148 180.019 176.870 0.002 0.000 1.071 78 L CA 1.715 56.508 54.840 -0.079 0.000 0.746 78 L CB -0.706 41.220 42.059 -0.220 0.000 0.890 78 L HN -0.166 nan 8.230 nan 0.000 0.432 79 R N -0.463 120.066 120.500 0.050 0.000 2.133 79 R HA -0.260 4.080 4.340 0.000 0.000 0.247 79 R C 2.254 178.565 176.300 0.018 0.000 1.151 79 R CA 1.469 57.606 56.100 0.062 0.000 0.971 79 R CB -0.619 29.711 30.300 0.050 0.000 0.866 79 R HN 0.462 nan 8.270 nan 0.000 0.447 80 A N 1.168 123.990 122.820 0.002 0.000 1.851 80 A HA -0.223 4.097 4.320 0.000 0.000 0.216 80 A C 1.748 179.326 177.584 -0.011 0.000 1.195 80 A CA 1.894 53.927 52.037 -0.007 0.000 0.622 80 A CB -0.415 18.578 19.000 -0.013 0.000 0.831 80 A HN 0.185 nan 8.150 nan 0.000 0.444 81 D N -1.990 118.400 120.400 -0.016 0.000 2.154 81 D HA 0.065 4.705 4.640 0.000 0.000 0.211 81 D C 1.158 177.447 176.300 -0.018 0.000 0.977 81 D CA 1.383 55.370 54.000 -0.022 0.000 0.869 81 D CB -0.022 40.760 40.800 -0.030 0.000 1.022 81 D HN 0.174 nan 8.370 nan 0.000 0.461 82 L N -0.159 121.060 121.223 -0.006 0.000 5.279 82 L HA -0.339 4.001 4.340 0.000 0.000 0.428 82 L C 0.559 177.426 176.870 -0.005 0.000 0.974 82 L CA 1.965 56.815 54.840 0.017 0.000 1.338 82 L CB -1.849 40.225 42.059 0.026 0.000 1.740 82 L HN 0.264 nan 8.230 nan 0.000 0.657 83 N N -1.730 116.952 118.700 -0.030 0.000 2.299 83 N HA 0.144 4.884 4.740 0.000 0.000 0.187 83 N C 1.337 176.825 175.510 -0.038 0.000 1.099 83 N CA 0.618 53.639 53.050 -0.047 0.000 0.867 83 N CB -0.260 38.184 38.487 -0.071 0.000 0.974 83 N HN 0.490 nan 8.380 nan 0.000 0.477 84 L N 0.231 121.432 121.223 -0.037 0.000 2.376 84 L HA 0.162 4.502 4.340 0.000 0.000 0.219 84 L C 0.382 177.228 176.870 -0.039 0.000 1.133 84 L CA 0.420 55.236 54.840 -0.041 0.000 0.816 84 L CB -0.372 41.655 42.059 -0.055 0.000 0.933 84 L HN 0.231 nan 8.230 nan 0.000 0.449 85 I N 1.432 121.985 120.570 -0.029 0.000 2.436 85 I HA -0.046 4.124 4.170 0.000 0.000 0.289 85 I C 0.869 176.984 176.117 -0.003 0.000 1.083 85 I CA 0.325 61.615 61.300 -0.016 0.000 1.372 85 I CB 0.510 38.521 38.000 0.018 0.000 1.408 85 I HN 0.234 nan 8.210 nan 0.000 0.516 86 E N 5.556 125.751 120.200 -0.007 0.000 2.499 86 E HA 0.392 4.742 4.350 0.000 0.000 0.207 86 E C -0.441 176.163 176.600 0.007 0.000 1.034 86 E CA -0.291 56.109 56.400 0.001 0.000 1.098 86 E CB 0.444 30.140 29.700 -0.007 0.000 1.148 86 E HN 0.600 nan 8.360 nan 0.000 0.447 87 E N -0.090 120.119 120.200 0.015 0.000 2.972 87 E HA 0.109 4.459 4.350 0.000 0.000 0.311 87 E C -2.245 174.355 176.600 0.001 0.000 1.132 87 E CA -0.414 55.989 56.400 0.005 0.000 0.912 87 E CB 1.363 31.049 29.700 -0.024 0.000 1.174 87 E HN 0.023 nan 8.360 nan 0.000 0.462 88 V N 2.986 122.886 119.914 -0.023 0.000 2.385 88 V HA 0.824 4.944 4.120 0.000 0.000 0.277 88 V C -0.125 175.771 176.094 -0.330 0.000 1.012 88 V CA -0.099 62.163 62.300 -0.064 0.000 0.832 88 V CB 1.178 33.067 31.823 0.110 0.000 1.028 88 V HN 0.808 nan 8.190 nan 0.000 0.436 89 A N 3.279 125.943 122.820 -0.258 0.000 2.310 89 A HA 0.745 5.065 4.320 0.000 0.000 0.299 89 A C -0.180 177.225 177.584 -0.298 0.000 1.147 89 A CA -0.367 51.474 52.037 -0.326 0.000 0.818 89 A CB 1.088 19.967 19.000 -0.202 0.000 1.096 89 A HN 1.127 nan 8.150 nan 0.000 0.495 90 C N 2.879 121.981 119.300 -0.330 0.000 2.679 90 C HA 0.652 5.112 4.460 0.000 0.000 0.354 90 C C 0.676 175.611 174.990 -0.092 0.000 1.067 90 C CA 0.055 58.964 59.018 -0.181 0.000 1.317 90 C CB -0.262 27.404 27.740 -0.124 0.000 1.843 90 C HN 1.337 nan 8.230 nan 0.000 0.459 91 G N 4.251 113.003 108.800 -0.080 0.000 2.614 91 G HA2 0.435 4.395 3.960 0.000 0.000 0.239 91 G HA3 0.435 4.395 3.960 0.000 0.000 0.239 91 G C -0.483 174.408 174.900 -0.015 0.000 1.240 91 G CA 0.240 45.316 45.100 -0.040 0.000 0.842 91 G HN 1.065 nan 8.290 nan 0.000 0.584 92 N N -0.190 118.524 118.700 0.024 0.000 3.049 92 N HA 0.106 4.846 4.740 0.000 0.000 0.244 92 N C -0.110 175.427 175.510 0.045 0.000 1.203 92 N CA -0.519 52.563 53.050 0.053 0.000 0.945 92 N CB 1.684 40.279 38.487 0.180 0.000 1.616 92 N HN 0.159 nan 8.380 nan 0.000 0.505 93 V N 2.122 122.055 119.914 0.031 0.000 3.371 93 V HA 0.213 4.333 4.120 0.000 0.000 0.246 93 V C 1.571 177.671 176.094 0.010 0.000 1.303 93 V CA 0.449 62.760 62.300 0.019 0.000 1.156 93 V CB 0.260 32.086 31.823 0.006 0.000 0.929 93 V HN 0.605 nan 8.190 nan 0.000 0.459 94 L N -0.242 120.989 121.223 0.014 0.000 2.638 94 L HA 0.336 4.676 4.340 0.000 0.000 0.232 94 L C 0.454 177.331 176.870 0.012 0.000 1.099 94 L CA -0.002 54.837 54.840 -0.002 0.000 0.883 94 L CB -0.088 41.966 42.059 -0.009 0.000 1.136 94 L HN 0.261 nan 8.230 nan 0.000 0.492 95 N N 0.221 118.942 118.700 0.035 0.000 2.424 95 N HA 0.122 4.862 4.740 0.000 0.000 0.257 95 N C -0.244 175.269 175.510 0.004 0.000 1.250 95 N CA -0.341 52.723 53.050 0.023 0.000 0.946 95 N CB 1.038 39.539 38.487 0.024 0.000 1.175 95 N HN -0.281 nan 8.380 nan 0.000 0.477 96 V N 1.315 121.223 119.914 -0.010 0.000 2.434 96 V HA 0.167 4.287 4.120 0.000 0.000 0.281 96 V C 1.242 177.327 176.094 -0.015 0.000 1.005 96 V CA 1.001 63.293 62.300 -0.013 0.000 1.089 96 V CB -0.358 31.455 31.823 -0.018 0.000 0.978 96 V HN 0.925 nan 8.190 nan 0.000 0.474 97 G N 4.978 113.777 108.800 -0.002 0.000 2.246 97 G HA2 0.026 3.986 3.960 0.000 0.000 0.273 97 G HA3 0.026 3.986 3.960 0.000 0.000 0.273 97 G C 0.707 175.621 174.900 0.023 0.000 1.055 97 G CA 0.161 45.266 45.100 0.008 0.000 0.851 97 G HN 2.459 nan 8.290 nan 0.000 0.500 98 A N -1.333 121.506 122.820 0.031 0.000 2.704 98 A HA 0.324 4.644 4.320 0.000 0.000 0.299 98 A C 2.714 180.350 177.584 0.087 0.000 1.507 98 A CA 1.576 53.655 52.037 0.070 0.000 0.776 98 A CB -1.365 17.684 19.000 0.080 0.000 1.027 98 A HN 2.823 nan 8.150 nan 0.000 0.475 99 G N -2.582 106.194 108.800 -0.040 0.000 2.283 99 G HA2 0.027 3.987 3.960 0.000 0.000 0.280 99 G HA3 0.027 3.987 3.960 0.000 0.000 0.280 99 G C 1.431 176.136 174.900 -0.326 0.000 1.029 99 G CA 1.335 46.231 45.100 -0.339 0.000 0.840 99 G HN 2.377 nan 8.290 nan 0.000 0.505 100 A N -0.910 121.890 122.820 -0.034 0.000 1.908 100 A HA 0.014 4.334 4.320 0.000 0.000 0.218 100 A C 2.542 180.030 177.584 -0.160 0.000 1.181 100 A CA 2.786 54.875 52.037 0.086 0.000 0.627 100 A CB -0.680 18.396 19.000 0.126 0.000 0.818 100 A HN 0.788 nan 8.150 nan 0.000 0.445 101 T N 0.393 114.842 114.554 -0.175 0.000 2.735 101 T HA -0.112 4.238 4.350 0.000 0.000 0.256 101 T C 1.903 176.460 174.700 -0.239 0.000 1.042 101 T CA 1.286 63.269 62.100 -0.194 0.000 1.147 101 T CB -0.411 68.382 68.868 -0.124 0.000 0.865 101 T HN 0.789 nan 8.240 nan 0.000 0.421 102 E N 2.265 122.317 120.200 -0.248 0.000 2.048 102 E HA -0.307 4.043 4.350 0.000 0.000 0.202 102 E C 1.820 178.323 176.600 -0.162 0.000 1.021 102 E CA 2.024 58.299 56.400 -0.209 0.000 0.825 102 E CB -0.992 28.570 29.700 -0.231 0.000 0.756 102 E HN 0.735 nan 8.360 nan 0.000 0.454 103 H N 0.461 119.470 119.070 -0.103 0.000 2.456 103 H HA -0.019 4.537 4.556 0.000 0.000 0.296 103 H C 2.401 177.512 175.328 -0.362 0.000 1.079 103 H CA 1.220 57.211 56.048 -0.095 0.000 1.322 103 H CB -0.090 29.752 29.762 0.133 0.000 1.388 103 H HN 0.126 nan 8.280 nan 0.000 0.538 104 R N 1.572 121.684 120.500 -0.647 0.000 2.075 104 R HA -0.038 4.302 4.340 0.000 0.000 0.232 104 R C 2.362 178.497 176.300 -0.274 0.000 1.126 104 R CA 1.214 56.852 56.100 -0.771 0.000 0.963 104 R CB -0.407 29.443 30.300 -0.749 0.000 0.858 104 R HN 0.252 nan 8.270 nan 0.000 0.435 105 A N 0.825 123.529 122.820 -0.193 0.000 1.883 105 A HA -0.078 4.242 4.320 0.000 0.000 0.217 105 A C 2.462 180.010 177.584 -0.060 0.000 1.186 105 A CA 1.838 53.812 52.037 -0.106 0.000 0.624 105 A CB -1.256 17.683 19.000 -0.103 0.000 0.822 105 A HN 0.546 nan 8.150 nan 0.000 0.444 106 A N -0.652 122.156 122.820 -0.020 0.000 1.873 106 A HA -0.260 4.060 4.320 0.000 0.000 0.218 106 A C 2.353 180.012 177.584 0.126 0.000 1.193 106 A CA 1.959 54.037 52.037 0.068 0.000 0.629 106 A CB -1.514 17.573 19.000 0.146 0.000 0.826 106 A HN 0.667 nan 8.150 nan 0.000 0.447 107 C N -0.932 118.431 119.300 0.104 0.000 2.413 107 C HA -0.084 4.376 4.460 0.000 0.000 0.276 107 C C 2.621 177.667 174.990 0.094 0.000 1.248 107 C CA 0.996 60.093 59.018 0.130 0.000 1.742 107 C CB -1.641 26.198 27.740 0.165 0.000 2.017 107 C HN 0.628 nan 8.230 nan 0.000 0.481 108 L N 0.814 122.064 121.223 0.044 0.000 2.046 108 L HA -0.182 4.159 4.340 0.000 0.000 0.208 108 L C 2.827 179.725 176.870 0.047 0.000 1.077 108 L CA 1.694 56.557 54.840 0.038 0.000 0.747 108 L CB -0.561 41.502 42.059 0.006 0.000 0.896 108 L HN 0.372 nan 8.230 nan 0.000 0.432 109 A N -0.744 122.097 122.820 0.035 0.000 1.929 109 A HA -0.135 4.185 4.320 0.000 0.000 0.216 109 A C 2.109 179.852 177.584 0.265 0.000 1.176 109 A CA 1.307 53.360 52.037 0.026 0.000 0.628 109 A CB -0.468 18.373 19.000 -0.265 0.000 0.816 109 A HN 0.469 nan 8.150 nan 0.000 0.444 110 S N -0.932 114.959 115.700 0.319 0.000 2.859 110 S HA 0.396 4.867 4.470 0.000 0.000 0.245 110 S C 1.258 175.910 174.600 0.087 0.000 1.008 110 S CA 0.823 59.158 58.200 0.225 0.000 1.089 110 S CB -0.908 62.364 63.200 0.121 0.000 0.798 110 S HN 1.856 nan 8.310 nan 0.000 0.477 111 G N 1.137 109.990 108.800 0.088 0.000 2.189 111 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 111 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 111 G C 0.103 175.020 174.900 0.029 0.000 0.975 111 G CA 0.328 45.453 45.100 0.042 0.000 0.644 111 G HN 0.666 nan 8.290 nan 0.000 0.537 112 I N 3.722 124.321 120.570 0.047 0.000 2.533 112 I HA 0.192 4.362 4.170 0.000 0.000 0.284 112 I C -1.015 175.116 176.117 0.024 0.000 1.109 112 I CA -1.763 59.565 61.300 0.046 0.000 1.412 112 I CB 0.675 38.728 38.000 0.088 0.000 1.396 112 I HN 0.006 nan 8.210 nan 0.000 0.543 113 P HA -0.100 nan 4.420 nan 0.000 0.268 113 P C 0.148 177.396 177.300 -0.086 0.000 1.208 113 P CA 0.065 63.091 63.100 -0.124 0.000 0.777 113 P CB 0.329 31.891 31.700 -0.230 0.000 0.875 114 Y N 0.242 120.559 120.300 0.028 0.000 2.207 114 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 114 Y C 2.144 178.064 175.900 0.033 0.000 1.156 114 Y CA 1.471 59.586 58.100 0.024 0.000 1.182 114 Y CB -2.248 36.219 38.460 0.012 0.000 0.979 114 Y HN 0.173 nan 8.280 nan 0.000 0.521 115 S N -0.481 115.094 115.700 -0.208 0.000 2.407 115 S HA -0.165 4.305 4.470 0.000 0.000 0.235 115 S C 0.871 175.493 174.600 0.036 0.000 1.036 115 S CA 1.572 59.741 58.200 -0.051 0.000 1.013 115 S CB -0.828 62.224 63.200 -0.247 0.000 0.820 115 S HN 0.557 nan 8.310 nan 0.000 0.476 116 T N 4.495 119.065 114.554 0.025 0.000 2.737 116 T HA 0.261 4.611 4.350 0.000 0.000 0.296 116 T C -2.086 172.685 174.700 0.119 0.000 0.922 116 T CA -1.322 60.815 62.100 0.062 0.000 1.079 116 T CB 1.013 69.918 68.868 0.062 0.000 0.892 116 T HN 0.177 nan 8.240 nan 0.000 0.514 117 P HA 0.291 nan 4.420 nan 0.000 0.274 117 P C -0.771 176.655 177.300 0.209 0.000 1.264 117 P CA -0.379 62.805 63.100 0.140 0.000 0.795 117 P CB 0.562 32.314 31.700 0.087 0.000 1.064 118 F N -0.761 119.212 119.950 0.039 0.000 2.641 118 F HA 0.476 5.003 4.527 0.000 0.000 0.308 118 F C -1.798 174.022 175.800 0.034 0.000 1.105 118 F CA -0.643 57.382 58.000 0.043 0.000 0.964 118 F CB 1.653 40.686 39.000 0.055 0.000 1.294 118 F HN 0.079 nan 8.300 nan 0.000 0.442 119 V N 2.868 122.425 119.914 -0.595 0.000 2.733 119 V HA 0.878 4.998 4.120 0.000 0.000 0.306 119 V C -0.679 175.141 176.094 -0.457 0.000 1.084 119 V CA -0.807 61.314 62.300 -0.299 0.000 0.905 119 V CB 1.141 32.846 31.823 -0.196 0.000 1.010 119 V HN 1.106 nan 8.190 nan 0.000 0.424 120 A N 4.770 127.531 122.820 -0.099 0.000 2.288 120 A HA 0.956 5.276 4.320 0.000 0.000 0.320 120 A C -1.061 176.515 177.584 -0.013 0.000 1.217 120 A CA -0.386 51.649 52.037 -0.002 0.000 0.840 120 A CB 0.818 19.946 19.000 0.214 0.000 1.179 120 A HN 0.733 nan 8.150 nan 0.000 0.504 121 L N 1.811 123.016 121.223 -0.030 0.000 2.341 121 L HA 0.610 4.950 4.340 0.000 0.000 0.267 121 L C -0.126 176.745 176.870 0.002 0.000 1.009 121 L CA -0.436 54.390 54.840 -0.023 0.000 0.819 121 L CB 1.996 44.021 42.059 -0.056 0.000 1.323 121 L HN 0.722 nan 8.230 nan 0.000 0.425 122 N N 0.735 119.441 118.700 0.010 0.000 2.581 122 N HA 0.287 5.027 4.740 0.000 0.000 0.279 122 N C -0.513 175.014 175.510 0.027 0.000 1.124 122 N CA -0.389 52.674 53.050 0.021 0.000 0.833 122 N CB 1.085 39.587 38.487 0.026 0.000 1.338 122 N HN 0.599 nan 8.380 nan 0.000 0.533 123 R N 2.278 122.800 120.500 0.038 0.000 2.546 123 R HA 0.206 4.546 4.340 0.000 0.000 0.320 123 R C -0.035 176.308 176.300 0.072 0.000 1.021 123 R CA -0.027 56.109 56.100 0.059 0.000 1.088 123 R CB -0.080 30.267 30.300 0.079 0.000 1.278 123 R HN 0.615 nan 8.270 nan 0.000 0.557 124 Q N -1.552 118.284 119.800 0.059 0.000 1.254 124 Q HA -0.307 4.033 4.340 0.000 0.000 0.302 124 Q C 1.316 177.373 176.000 0.095 0.000 0.983 124 Q CA 1.623 57.467 55.803 0.068 0.000 0.783 124 Q CB -1.980 26.804 28.738 0.076 0.000 3.906 124 Q HN 0.399 nan 8.270 nan 0.000 0.494 125 C N 1.091 120.473 119.300 0.138 0.000 2.398 125 C HA -0.147 4.313 4.460 0.000 0.000 0.279 125 C C 2.568 177.666 174.990 0.181 0.000 1.250 125 C CA 1.694 60.839 59.018 0.213 0.000 1.786 125 C CB -1.488 26.384 27.740 0.221 0.000 2.018 125 C HN 0.721 nan 8.230 nan 0.000 0.494 126 S N 0.193 115.980 115.700 0.145 0.000 2.556 126 S HA 0.040 4.510 4.470 0.000 0.000 0.216 126 S C 1.348 176.022 174.600 0.125 0.000 0.970 126 S CA 0.662 58.957 58.200 0.158 0.000 0.912 126 S CB -0.349 62.977 63.200 0.209 0.000 0.790 126 S HN 0.562 nan 8.310 nan 0.000 0.504 127 S N 2.348 118.097 115.700 0.083 0.000 2.381 127 S HA -0.154 4.316 4.470 0.000 0.000 0.230 127 S C 2.054 176.658 174.600 0.006 0.000 1.052 127 S CA 1.800 60.020 58.200 0.034 0.000 1.068 127 S CB -1.215 61.996 63.200 0.020 0.000 0.918 127 S HN 0.788 nan 8.310 nan 0.000 0.448 128 G N 0.643 109.449 108.800 0.010 0.000 2.443 128 G HA2 -0.055 3.905 3.960 0.000 0.000 0.219 128 G HA3 -0.055 3.905 3.960 0.000 0.000 0.219 128 G C 1.307 176.213 174.900 0.010 0.000 1.131 128 G CA 0.358 45.447 45.100 -0.018 0.000 0.775 128 G HN 0.420 nan 8.290 nan 0.000 0.547 129 L N 0.801 122.070 121.223 0.075 0.000 2.068 129 L HA -0.029 4.311 4.340 0.000 0.000 0.204 129 L C 3.335 180.196 176.870 -0.014 0.000 1.076 129 L CA 1.837 56.767 54.840 0.151 0.000 0.753 129 L CB -0.477 41.782 42.059 0.333 0.000 0.910 129 L HN 0.449 nan 8.230 nan 0.000 0.439 130 T N -2.517 111.990 114.554 -0.078 0.000 2.881 130 T HA -0.115 4.235 4.350 0.000 0.000 0.270 130 T C 1.724 176.265 174.700 -0.265 0.000 1.068 130 T CA 0.980 62.877 62.100 -0.338 0.000 1.131 130 T CB -0.243 68.528 68.868 -0.161 0.000 0.871 130 T HN 0.330 nan 8.240 nan 0.000 0.479 131 A N 0.585 123.316 122.820 -0.149 0.000 2.015 131 A HA 0.193 4.514 4.320 0.000 0.000 0.219 131 A C 2.513 180.006 177.584 -0.153 0.000 1.163 131 A CA 1.255 53.208 52.037 -0.141 0.000 0.646 131 A CB -0.674 18.262 19.000 -0.106 0.000 0.806 131 A HN 0.466 nan 8.150 nan 0.000 0.448 132 V N 0.441 120.271 119.914 -0.140 0.000 2.535 132 V HA -0.198 3.922 4.120 0.000 0.000 0.246 132 V C 2.318 178.227 176.094 -0.307 0.000 1.045 132 V CA 1.769 63.989 62.300 -0.134 0.000 1.058 132 V CB -0.913 30.928 31.823 0.030 0.000 0.689 132 V HN 0.784 nan 8.190 nan 0.000 0.461 133 N N 0.381 118.841 118.700 -0.400 0.000 2.069 133 N HA -0.280 4.460 4.740 0.000 0.000 0.191 133 N C 1.751 177.036 175.510 -0.376 0.000 1.031 133 N CA 1.855 54.588 53.050 -0.528 0.000 0.852 133 N CB -0.041 37.859 38.487 -0.978 0.000 1.018 133 N HN 0.617 nan 8.380 nan 0.000 0.423 134 D N 0.494 120.714 120.400 -0.301 0.000 2.103 134 D HA -0.175 4.465 4.640 0.000 0.000 0.190 134 D C 2.048 178.236 176.300 -0.188 0.000 0.997 134 D CA 1.452 55.328 54.000 -0.206 0.000 0.833 134 D CB -0.079 40.618 40.800 -0.171 0.000 0.961 134 D HN 0.211 nan 8.370 nan 0.000 0.447 135 I N 0.897 121.350 120.570 -0.195 0.000 2.286 135 I HA -0.187 3.983 4.170 0.000 0.000 0.248 135 I C 2.530 178.530 176.117 -0.194 0.000 1.115 135 I CA 1.146 62.349 61.300 -0.162 0.000 1.392 135 I CB -1.643 36.282 38.000 -0.125 0.000 1.065 135 I HN 0.142 nan 8.210 nan 0.000 0.418 136 A N 1.601 124.223 122.820 -0.331 0.000 1.841 136 A HA -0.253 4.067 4.320 0.000 0.000 0.216 136 A C 2.138 179.609 177.584 -0.188 0.000 1.199 136 A CA 2.153 53.945 52.037 -0.407 0.000 0.621 136 A CB -0.908 17.473 19.000 -1.032 0.000 0.835 136 A HN 0.398 nan 8.150 nan 0.000 0.445 137 N N 0.160 118.767 118.700 -0.156 0.000 2.037 137 N HA -0.197 4.543 4.740 0.000 0.000 0.196 137 N C 1.600 177.079 175.510 -0.052 0.000 1.034 137 N CA 1.943 54.955 53.050 -0.063 0.000 0.861 137 N CB -0.480 37.973 38.487 -0.056 0.000 1.039 137 N HN 0.612 nan 8.380 nan 0.000 0.427 138 K N 0.440 120.799 120.400 -0.069 0.000 2.103 138 K HA -0.039 4.281 4.320 0.000 0.000 0.207 138 K C 2.082 178.659 176.600 -0.039 0.000 1.048 138 K CA 0.883 57.141 56.287 -0.049 0.000 0.930 138 K CB -0.128 32.340 32.500 -0.055 0.000 0.716 138 K HN 0.249 nan 8.250 nan 0.000 0.444 139 I N 0.833 121.374 120.570 -0.049 0.000 2.353 139 I HA -0.229 3.941 4.170 0.000 0.000 0.248 139 I C 2.076 178.185 176.117 -0.014 0.000 1.119 139 I CA 1.147 62.427 61.300 -0.033 0.000 1.417 139 I CB -0.141 37.834 38.000 -0.042 0.000 1.078 139 I HN 0.089 nan 8.210 nan 0.000 0.421 140 K N 0.471 120.867 120.400 -0.008 0.000 2.025 140 K HA -0.077 4.243 4.320 0.000 0.000 0.207 140 K C 1.766 178.371 176.600 0.008 0.000 1.049 140 K CA 0.962 57.257 56.287 0.013 0.000 0.933 140 K CB -0.154 32.367 32.500 0.036 0.000 0.714 140 K HN 0.034 nan 8.250 nan 0.000 0.438 141 V N 0.761 120.676 119.914 0.001 0.000 3.590 141 V HA -0.020 4.100 4.120 0.000 0.000 0.272 141 V C 1.081 177.173 176.094 -0.003 0.000 1.233 141 V CA 1.262 63.562 62.300 0.000 0.000 1.182 141 V CB -0.709 31.113 31.823 -0.003 0.000 0.901 141 V HN 0.708 nan 8.190 nan 0.000 0.485 142 G N -0.121 108.676 108.800 -0.004 0.000 2.196 142 G HA2 -0.469 3.491 3.960 0.000 0.000 0.268 142 G HA3 -0.469 3.491 3.960 0.000 0.000 0.268 142 G C 0.951 175.846 174.900 -0.008 0.000 0.975 142 G CA 1.001 46.098 45.100 -0.005 0.000 0.648 142 G HN 0.503 nan 8.290 nan 0.000 0.538 143 Q N -0.014 119.780 119.800 -0.011 0.000 2.135 143 Q HA 0.058 4.398 4.340 0.000 0.000 0.204 143 Q C 1.556 177.548 176.000 -0.013 0.000 0.981 143 Q CA 1.732 57.529 55.803 -0.011 0.000 0.856 143 Q CB -0.126 28.603 28.738 -0.015 0.000 0.902 143 Q HN 1.025 nan 8.270 nan 0.000 0.425 144 I N -5.511 115.048 120.570 -0.018 0.000 3.279 144 I HA 0.365 4.535 4.170 0.000 0.000 0.315 144 I C -0.732 175.371 176.117 -0.023 0.000 1.225 144 I CA -1.021 60.267 61.300 -0.020 0.000 0.947 144 I CB 1.681 39.666 38.000 -0.025 0.000 1.293 144 I HN -0.321 nan 8.210 nan 0.000 0.468 145 D N 1.226 121.611 120.400 -0.026 0.000 2.725 145 D HA 0.436 5.076 4.640 0.000 0.000 0.269 145 D C 0.189 176.467 176.300 -0.036 0.000 1.018 145 D CA 1.241 55.225 54.000 -0.028 0.000 0.956 145 D CB 0.709 41.492 40.800 -0.028 0.000 1.141 145 D HN 0.412 nan 8.370 nan 0.000 0.478 146 I N 0.210 120.754 120.570 -0.043 0.000 2.509 146 I HA 0.619 4.789 4.170 0.000 0.000 0.293 146 I C 0.059 176.149 176.117 -0.045 0.000 1.020 146 I CA -0.739 60.528 61.300 -0.055 0.000 1.088 146 I CB 2.495 40.449 38.000 -0.076 0.000 1.267 146 I HN -0.090 nan 8.210 nan 0.000 0.430 147 G N 5.281 114.055 108.800 -0.042 0.000 2.718 147 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 147 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 147 G C -1.966 172.934 174.900 0.000 0.000 1.421 147 G CA -0.556 44.529 45.100 -0.026 0.000 0.902 147 G HN 0.484 nan 8.290 nan 0.000 0.501 148 L N 1.429 122.672 121.223 0.035 0.000 2.282 148 L HA 0.753 5.093 4.340 0.000 0.000 0.288 148 L C 0.408 177.316 176.870 0.063 0.000 1.033 148 L CA -0.788 54.115 54.840 0.104 0.000 0.807 148 L CB 1.333 43.498 42.059 0.176 0.000 1.209 148 L HN 0.702 nan 8.230 nan 0.000 0.423 149 A N 6.210 129.077 122.820 0.078 0.000 2.325 149 A HA 0.863 5.183 4.320 0.000 0.000 0.333 149 A C -1.002 176.599 177.584 0.027 0.000 1.155 149 A CA -0.511 51.533 52.037 0.011 0.000 0.814 149 A CB 1.239 20.234 19.000 -0.007 0.000 1.206 149 A HN 0.727 nan 8.150 nan 0.000 0.482 150 L N 0.468 121.665 121.223 -0.043 0.000 2.403 150 L HA 0.829 5.169 4.340 0.000 0.000 0.253 150 L C 0.181 176.968 176.870 -0.139 0.000 1.045 150 L CA -0.725 54.059 54.840 -0.094 0.000 0.845 150 L CB 2.736 44.755 42.059 -0.067 0.000 1.447 150 L HN 0.895 nan 8.230 nan 0.000 0.411 151 G N 0.110 108.783 108.800 -0.212 0.000 2.719 151 G HA2 0.732 4.692 3.960 0.000 0.000 0.298 151 G HA3 0.732 4.692 3.960 0.000 0.000 0.298 151 G C -1.811 172.929 174.900 -0.267 0.000 1.411 151 G CA -0.481 44.503 45.100 -0.193 0.000 0.991 151 G HN 0.370 nan 8.290 nan 0.000 0.509 152 V N 0.103 119.877 119.914 -0.232 0.000 3.000 152 V HA 0.846 4.966 4.120 0.000 0.000 0.300 152 V C -0.926 175.061 176.094 -0.178 0.000 1.251 152 V CA -0.904 61.237 62.300 -0.265 0.000 0.972 152 V CB 1.934 33.534 31.823 -0.372 0.000 1.065 152 V HN 0.981 nan 8.190 nan 0.000 0.431 153 E N 1.071 121.171 120.200 -0.167 0.000 2.388 153 E HA 0.633 4.984 4.350 0.000 0.000 0.282 153 E C -1.238 175.296 176.600 -0.111 0.000 1.026 153 E CA -0.136 56.200 56.400 -0.106 0.000 0.820 153 E CB 2.239 31.872 29.700 -0.112 0.000 1.226 153 E HN 0.833 nan 8.360 nan 0.000 0.432 154 S N 4.735 120.398 115.700 -0.061 0.000 2.359 154 S HA 0.214 4.684 4.470 0.000 0.000 0.148 154 S C 0.809 175.373 174.600 -0.059 0.000 1.610 154 S CA -0.325 57.835 58.200 -0.067 0.000 1.274 154 S CB -0.124 63.060 63.200 -0.027 0.000 1.380 154 S HN 0.690 nan 8.310 nan 0.000 0.380 155 M N 0.884 120.424 119.600 -0.099 0.000 2.192 155 M HA -0.156 4.324 4.480 0.000 0.000 0.259 155 M C 2.441 178.589 176.300 -0.254 0.000 1.071 155 M CA 2.263 57.509 55.300 -0.090 0.000 1.082 155 M CB -1.087 31.378 32.600 -0.225 0.000 1.373 155 M HN 0.812 nan 8.290 nan 0.000 0.408 156 T N -1.057 113.259 114.554 -0.397 0.000 2.652 156 T HA -0.163 4.187 4.350 0.000 0.000 0.267 156 T C 1.490 176.180 174.700 -0.017 0.000 1.039 156 T CA 1.806 63.645 62.100 -0.436 0.000 1.153 156 T CB -0.747 67.978 68.868 -0.240 0.000 0.863 156 T HN 0.495 nan 8.240 nan 0.000 0.428 157 N N 1.923 120.635 118.700 0.020 0.000 2.173 157 N HA -0.005 4.735 4.740 0.000 0.000 0.184 157 N C 1.432 177.010 175.510 0.114 0.000 1.025 157 N CA 1.371 54.469 53.050 0.080 0.000 0.852 157 N CB -0.248 38.270 38.487 0.051 0.000 0.998 157 N HN 0.549 nan 8.380 nan 0.000 0.427 158 N N -0.159 118.607 118.700 0.109 0.000 2.336 158 N HA -0.000 4.740 4.740 0.000 0.000 0.189 158 N C 0.701 176.304 175.510 0.156 0.000 1.113 158 N CA -0.147 52.969 53.050 0.111 0.000 0.858 158 N CB 0.007 38.539 38.487 0.074 0.000 0.970 158 N HN 0.181 nan 8.380 nan 0.000 0.471 159 Y N 2.367 122.720 120.300 0.088 0.000 2.716 159 Y HA -0.113 4.437 4.550 0.000 0.000 0.302 159 Y C 1.776 177.743 175.900 0.112 0.000 1.160 159 Y CA 0.840 59.012 58.100 0.121 0.000 1.362 159 Y CB 0.024 38.628 38.460 0.240 0.000 0.988 159 Y HN 0.123 nan 8.280 nan 0.000 0.546 160 K N -1.238 119.263 120.400 0.169 0.000 2.393 160 K HA 0.062 4.382 4.320 0.000 0.000 0.193 160 K C -0.079 176.537 176.600 0.026 0.000 1.026 160 K CA 0.122 56.467 56.287 0.095 0.000 1.064 160 K CB 0.003 32.563 32.500 0.101 0.000 0.833 160 K HN 0.121 nan 8.250 nan 0.000 0.521 175 K N 2.664 123.063 120.400 -0.001 0.000 3.277 175 K HA 0.045 4.365 4.320 0.000 0.000 0.291 175 K C -0.053 176.545 176.600 -0.002 0.000 0.994 175 K CA 0.182 56.468 56.287 -0.002 0.000 1.147 175 K CB -0.408 32.092 32.500 -0.001 0.000 1.185 175 K HN 0.175 nan 8.250 nan 0.000 0.422 176 N N -0.624 118.075 118.700 -0.003 0.000 2.272 176 N HA 0.141 4.881 4.740 0.000 0.000 0.305 176 N C -0.697 174.811 175.510 -0.004 0.000 1.103 176 N CA -0.907 52.141 53.050 -0.003 0.000 0.791 176 N CB 1.054 39.540 38.487 -0.003 0.000 1.356 176 N HN -0.188 nan 8.380 nan 0.000 0.486 177 R N 0.822 121.319 120.500 -0.005 0.000 4.510 177 R HA 0.048 4.388 4.340 0.000 0.000 0.170 177 R C -0.173 176.122 176.300 -0.007 0.000 1.906 177 R CA 0.367 56.463 56.100 -0.006 0.000 1.492 177 R CB -0.308 29.988 30.300 -0.006 0.000 1.383 177 R HN 0.774 nan 8.270 nan 0.000 0.823 178 E N -1.143 119.053 120.200 -0.007 0.000 1.920 178 E HA 0.097 4.447 4.350 0.000 0.000 0.250 178 E C 0.708 177.304 176.600 -0.007 0.000 1.075 178 E CA 0.823 57.218 56.400 -0.008 0.000 1.683 178 E CB -0.855 28.840 29.700 -0.008 0.000 3.768 178 E HN 0.135 nan 8.360 nan 0.000 0.959 179 A N 0.919 123.736 122.820 -0.005 0.000 2.132 179 A HA 0.168 4.488 4.320 0.000 0.000 0.213 179 A C 1.792 179.375 177.584 -0.002 0.000 1.154 179 A CA 0.996 53.031 52.037 -0.003 0.000 0.753 179 A CB -0.217 18.782 19.000 -0.002 0.000 0.826 179 A HN 0.100 nan 8.150 nan 0.000 0.469 180 K N 0.194 120.592 120.400 -0.003 0.000 2.362 180 K HA -0.050 4.270 4.320 0.000 0.000 0.200 180 K C 1.383 177.981 176.600 -0.002 0.000 1.046 180 K CA 0.978 57.264 56.287 -0.002 0.000 0.952 180 K CB -0.045 32.453 32.500 -0.003 0.000 0.753 180 K HN 0.402 nan 8.250 nan 0.000 0.466 181 K N -0.568 119.829 120.400 -0.004 0.000 2.442 181 K HA -0.049 4.271 4.320 0.000 0.000 0.198 181 K C 0.910 177.510 176.600 -0.000 0.000 1.042 181 K CA 0.483 56.766 56.287 -0.005 0.000 0.958 181 K CB 0.135 32.629 32.500 -0.010 0.000 0.766 181 K HN 0.098 nan 8.250 nan 0.000 0.474 182 C N 0.767 120.068 119.300 0.002 0.000 2.525 182 C HA 0.271 4.731 4.460 0.000 0.000 0.313 182 C C 0.998 175.992 174.990 0.007 0.000 1.311 182 C CA -0.157 58.865 59.018 0.006 0.000 1.725 182 C CB -1.026 26.717 27.740 0.006 0.000 1.926 182 C HN 0.430 nan 8.230 nan 0.000 0.595 183 L N -0.185 121.041 121.223 0.006 0.000 3.360 183 L HA 0.313 4.654 4.340 0.000 0.000 0.303 183 L C -0.186 176.690 176.870 0.010 0.000 1.218 183 L CA 0.046 54.890 54.840 0.007 0.000 1.059 183 L CB 0.190 42.251 42.059 0.004 0.000 1.468 183 L HN 0.120 nan 8.230 nan 0.000 0.614 184 I N 2.097 122.673 120.570 0.009 0.000 2.396 184 I HA 0.219 4.389 4.170 0.000 0.000 0.289 184 I C -1.979 174.150 176.117 0.021 0.000 1.056 184 I CA -2.131 59.173 61.300 0.007 0.000 1.365 184 I CB -0.015 37.982 38.000 -0.004 0.000 1.407 184 I HN -0.198 nan 8.210 nan 0.000 0.509 185 P HA 0.176 nan 4.420 nan 0.000 0.268 185 P C 1.153 178.492 177.300 0.065 0.000 1.204 185 P CA -0.343 62.792 63.100 0.059 0.000 0.768 185 P CB 0.615 32.352 31.700 0.061 0.000 0.842 186 M N 2.206 121.884 119.600 0.130 0.000 2.308 186 M HA -0.210 4.270 4.480 0.000 0.000 0.257 186 M C 2.196 178.523 176.300 0.045 0.000 1.070 186 M CA 2.750 58.168 55.300 0.196 0.000 1.080 186 M CB -2.255 30.590 32.600 0.409 0.000 1.274 186 M HN 0.629 nan 8.290 nan 0.000 0.434 187 G N 0.675 109.553 108.800 0.130 0.000 2.505 187 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 187 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 187 G C 1.481 176.255 174.900 -0.210 0.000 1.145 187 G CA 0.891 45.934 45.100 -0.094 0.000 0.761 187 G HN 0.341 nan 8.290 nan 0.000 0.571 188 I N 2.182 122.699 120.570 -0.089 0.000 2.179 188 I HA -0.164 4.006 4.170 0.000 0.000 0.242 188 I C 3.187 179.223 176.117 -0.135 0.000 1.088 188 I CA 2.019 63.267 61.300 -0.086 0.000 1.357 188 I CB -1.712 36.267 38.000 -0.035 0.000 1.051 188 I HN 0.377 nan 8.210 nan 0.000 0.409 189 T N -1.226 113.244 114.554 -0.139 0.000 2.897 189 T HA -0.204 4.146 4.350 0.000 0.000 0.271 189 T C 1.651 176.205 174.700 -0.244 0.000 1.084 189 T CA 1.514 63.526 62.100 -0.146 0.000 1.123 189 T CB -0.661 68.155 68.868 -0.088 0.000 0.865 189 T HN 0.376 nan 8.240 nan 0.000 0.496 190 N N 0.704 119.151 118.700 -0.422 0.000 2.376 190 N HA -0.098 4.642 4.740 0.000 0.000 0.177 190 N C 1.644 176.977 175.510 -0.295 0.000 1.024 190 N CA 0.566 53.292 53.050 -0.539 0.000 0.893 190 N CB 0.008 37.813 38.487 -1.136 0.000 0.980 190 N HN 0.310 nan 8.380 nan 0.000 0.439 191 E N 0.844 120.913 120.200 -0.219 0.000 2.204 191 E HA -0.013 4.337 4.350 0.000 0.000 0.194 191 E C 0.119 176.655 176.600 -0.106 0.000 0.989 191 E CA 0.557 56.882 56.400 -0.125 0.000 0.824 191 E CB -0.140 29.508 29.700 -0.087 0.000 0.756 191 E HN 0.533 nan 8.360 nan 0.000 0.477 202 K N 1.367 121.805 120.400 0.063 0.000 2.032 202 K HA -0.213 4.107 4.320 0.000 0.000 0.218 202 K C 1.005 177.658 176.600 0.088 0.000 1.054 202 K CA 2.603 58.931 56.287 0.067 0.000 0.941 202 K CB -0.344 32.189 32.500 0.056 0.000 0.720 202 K HN 0.255 nan 8.250 nan 0.000 0.449 203 D N 0.470 120.926 120.400 0.093 0.000 2.221 203 D HA -0.152 4.488 4.640 0.000 0.000 0.204 203 D C 2.072 178.466 176.300 0.157 0.000 0.982 203 D CA 1.123 55.195 54.000 0.120 0.000 0.857 203 D CB 0.018 40.885 40.800 0.112 0.000 0.934 203 D HN 0.328 nan 8.370 nan 0.000 0.475 204 Q N 0.321 120.204 119.800 0.137 0.000 2.049 204 Q HA -0.110 4.230 4.340 0.000 0.000 0.198 204 Q C 1.406 177.530 176.000 0.207 0.000 0.971 204 Q CA 0.916 56.824 55.803 0.174 0.000 0.833 204 Q CB -0.035 28.779 28.738 0.128 0.000 0.896 204 Q HN 0.354 nan 8.270 nan 0.000 0.434 205 D N 1.094 121.583 120.400 0.147 0.000 2.144 205 D HA -0.146 4.494 4.640 0.000 0.000 0.199 205 D C 1.661 178.034 176.300 0.121 0.000 0.984 205 D CA 1.134 55.212 54.000 0.128 0.000 0.834 205 D CB 0.066 40.921 40.800 0.093 0.000 0.955 205 D HN 0.253 nan 8.370 nan 0.000 0.465 206 E N -0.127 120.146 120.200 0.121 0.000 2.072 206 E HA -0.111 4.239 4.350 0.000 0.000 0.191 206 E C 1.767 178.419 176.600 0.086 0.000 0.985 206 E CA 0.390 56.849 56.400 0.098 0.000 0.801 206 E CB -0.254 29.508 29.700 0.103 0.000 0.750 206 E HN 0.216 nan 8.360 nan 0.000 0.452 207 F N 0.863 120.847 119.950 0.056 0.000 2.171 207 F HA -0.143 4.384 4.527 0.000 0.000 0.300 207 F C 1.972 177.807 175.800 0.058 0.000 1.090 207 F CA 1.305 59.332 58.000 0.045 0.000 1.293 207 F CB -0.322 38.692 39.000 0.023 0.000 1.013 207 F HN 0.018 nan 8.300 nan 0.000 0.486 208 A N 0.672 123.538 122.820 0.077 0.000 1.845 208 A HA -0.079 4.241 4.320 0.000 0.000 0.215 208 A C 2.490 180.112 177.584 0.063 0.000 1.195 208 A CA 1.995 54.081 52.037 0.080 0.000 0.616 208 A CB -1.678 17.442 19.000 0.201 0.000 0.832 208 A HN 0.510 nan 8.150 nan 0.000 0.443 209 A N 0.737 123.613 122.820 0.093 0.000 1.881 209 A HA -0.328 3.992 4.320 0.000 0.000 0.219 209 A C 1.897 179.516 177.584 0.057 0.000 1.215 209 A CA 2.243 54.345 52.037 0.108 0.000 0.648 209 A CB -1.006 18.029 19.000 0.059 0.000 0.832 209 A HN 0.614 nan 8.150 nan 0.000 0.455 210 N N -0.057 118.602 118.700 -0.068 0.000 2.137 210 N HA -0.151 4.589 4.740 0.000 0.000 0.190 210 N C 1.990 177.420 175.510 -0.134 0.000 1.017 210 N CA 1.512 54.494 53.050 -0.114 0.000 0.859 210 N CB -0.702 37.659 38.487 -0.210 0.000 1.002 210 N HN 0.519 nan 8.380 nan 0.000 0.428 211 S N 0.116 115.670 115.700 -0.242 0.000 2.353 211 S HA -0.137 4.333 4.470 0.000 0.000 0.222 211 S C 1.820 176.342 174.600 -0.130 0.000 1.035 211 S CA 1.028 59.079 58.200 -0.247 0.000 1.025 211 S CB -0.325 62.667 63.200 -0.348 0.000 0.902 211 S HN 0.335 nan 8.310 nan 0.000 0.440 212 Y N 1.915 122.205 120.300 -0.017 0.000 2.224 212 Y HA -0.101 4.450 4.550 0.000 0.000 0.289 212 Y C 2.727 178.676 175.900 0.083 0.000 1.146 212 Y CA 1.534 59.659 58.100 0.042 0.000 1.182 212 Y CB -0.544 37.937 38.460 0.035 0.000 0.983 212 Y HN 0.386 nan 8.280 nan 0.000 0.524 213 Q N 0.346 120.268 119.800 0.204 0.000 1.993 213 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 213 Q C 2.133 178.176 176.000 0.072 0.000 0.984 213 Q CA 1.793 57.677 55.803 0.135 0.000 0.837 213 Q CB -0.291 28.489 28.738 0.070 0.000 0.902 213 Q HN 0.450 nan 8.270 nan 0.000 0.423 214 K N 0.448 120.864 120.400 0.027 0.000 2.103 214 K HA -0.131 4.189 4.320 0.000 0.000 0.207 214 K C 2.119 178.739 176.600 0.032 0.000 1.048 214 K CA 1.147 57.433 56.287 -0.002 0.000 0.930 214 K CB -0.199 32.293 32.500 -0.014 0.000 0.716 214 K HN 0.163 nan 8.250 nan 0.000 0.444 215 A N 0.962 123.847 122.820 0.110 0.000 1.873 215 A HA -0.198 4.122 4.320 0.000 0.000 0.215 215 A C 2.121 179.856 177.584 0.253 0.000 1.186 215 A CA 1.381 53.557 52.037 0.232 0.000 0.616 215 A CB -0.714 18.403 19.000 0.195 0.000 0.823 215 A HN 0.443 nan 8.150 nan 0.000 0.442 216 Y N 0.822 121.189 120.300 0.112 0.000 2.220 216 Y HA -0.062 4.488 4.550 0.000 0.000 0.291 216 Y C 2.058 177.975 175.900 0.029 0.000 1.129 216 Y CA 1.813 59.964 58.100 0.085 0.000 1.161 216 Y CB -0.573 37.938 38.460 0.085 0.000 0.997 216 Y HN 0.275 nan 8.280 nan 0.000 0.522 217 K N 0.304 120.517 120.400 -0.312 0.000 2.044 217 K HA -0.224 4.096 4.320 0.000 0.000 0.210 217 K C 2.356 178.778 176.600 -0.296 0.000 1.049 217 K CA 1.846 57.888 56.287 -0.409 0.000 0.927 217 K CB -0.481 31.885 32.500 -0.223 0.000 0.713 217 K HN 0.415 nan 8.250 nan 0.000 0.443 218 A N 1.486 124.167 122.820 -0.231 0.000 1.929 218 A HA -0.166 4.154 4.320 0.000 0.000 0.216 218 A C 2.034 179.400 177.584 -0.364 0.000 1.176 218 A CA 1.466 53.288 52.037 -0.359 0.000 0.628 218 A CB -0.325 18.348 19.000 -0.545 0.000 0.816 218 A HN 0.271 nan 8.150 nan 0.000 0.444 219 K N 0.113 120.439 120.400 -0.123 0.000 2.002 219 K HA -0.214 4.106 4.320 0.000 0.000 0.209 219 K C 1.943 178.564 176.600 0.035 0.000 1.048 219 K CA 1.818 58.163 56.287 0.098 0.000 0.930 219 K CB -0.438 32.237 32.500 0.292 0.000 0.714 219 K HN 0.586 nan 8.250 nan 0.000 0.438 220 N N 0.003 118.708 118.700 0.008 0.000 2.104 220 N HA -0.199 4.541 4.740 0.000 0.000 0.190 220 N C 1.511 176.976 175.510 -0.075 0.000 1.024 220 N CA 1.048 54.086 53.050 -0.020 0.000 0.853 220 N CB 0.002 38.375 38.487 -0.190 0.000 1.008 220 N HN 0.174 nan 8.380 nan 0.000 0.424 221 E N 0.389 120.504 120.200 -0.141 0.000 2.516 221 E HA 0.009 4.359 4.350 0.000 0.000 0.199 221 E C 0.702 177.243 176.600 -0.098 0.000 1.069 221 E CA 0.538 56.864 56.400 -0.122 0.000 0.876 221 E CB -0.749 28.861 29.700 -0.150 0.000 0.843 221 E HN 0.445 nan 8.360 nan 0.000 0.530 222 G N 0.388 109.140 108.800 -0.081 0.000 2.160 222 G HA2 -0.311 3.650 3.960 0.000 0.000 0.251 222 G HA3 -0.311 3.650 3.960 0.000 0.000 0.251 222 G C 0.896 175.745 174.900 -0.084 0.000 1.008 222 G CA 0.572 45.643 45.100 -0.048 0.000 0.724 222 G HN 0.382 nan 8.290 nan 0.000 0.514 223 L N -1.478 119.619 121.223 -0.210 0.000 2.083 223 L HA 0.062 4.402 4.340 0.000 0.000 0.209 223 L C 2.085 178.834 176.870 -0.202 0.000 1.083 223 L CA 1.052 55.719 54.840 -0.288 0.000 0.752 223 L CB -0.352 41.405 42.059 -0.503 0.000 0.899 223 L HN 0.236 nan 8.230 nan 0.000 0.433 224 F N 0.149 120.104 119.950 0.009 0.000 2.696 224 F HA 0.075 4.602 4.527 0.000 0.000 0.296 224 F C 1.961 177.772 175.800 0.018 0.000 1.181 224 F CA -0.217 57.791 58.000 0.013 0.000 1.411 224 F CB -0.814 38.197 39.000 0.018 0.000 1.014 224 F HN 0.101 nan 8.300 nan 0.000 0.512 225 E N -0.176 120.116 120.200 0.153 0.000 2.060 225 E HA -0.151 4.200 4.350 0.000 0.000 0.189 225 E C 1.589 178.241 176.600 0.086 0.000 0.974 225 E CA 0.740 57.202 56.400 0.103 0.000 0.808 225 E CB 0.006 29.741 29.700 0.058 0.000 0.768 225 E HN 0.176 nan 8.360 nan 0.000 0.453 226 D N 1.035 121.481 120.400 0.077 0.000 2.178 226 D HA -0.188 4.452 4.640 0.000 0.000 0.201 226 D C 1.898 178.243 176.300 0.076 0.000 0.980 226 D CA 1.187 55.227 54.000 0.067 0.000 0.842 226 D CB 0.094 40.928 40.800 0.057 0.000 0.948 226 D HN 0.356 nan 8.370 nan 0.000 0.472 227 E N -0.085 120.172 120.200 0.094 0.000 2.076 227 E HA -0.074 4.276 4.350 0.000 0.000 0.190 227 E C 0.828 177.468 176.600 0.067 0.000 0.979 227 E CA 0.173 56.621 56.400 0.080 0.000 0.807 227 E CB -0.274 29.476 29.700 0.085 0.000 0.761 227 E HN 0.217 nan 8.360 nan 0.000 0.454 228 I N 2.658 123.275 120.570 0.079 0.000 2.598 228 I HA 0.041 4.212 4.170 0.000 0.000 0.284 228 I C 0.207 176.362 176.117 0.063 0.000 1.140 228 I CA -0.069 61.274 61.300 0.072 0.000 1.420 228 I CB 0.481 38.530 38.000 0.081 0.000 1.387 228 I HN 0.166 nan 8.210 nan 0.000 0.553 229 L N 8.484 129.747 121.223 0.066 0.000 2.344 229 L HA 0.451 4.791 4.340 0.000 0.000 0.272 229 L C -2.106 174.797 176.870 0.054 0.000 1.035 229 L CA -1.903 52.951 54.840 0.022 0.000 0.807 229 L CB 1.494 43.513 42.059 -0.067 0.000 1.237 229 L HN 0.377 nan 8.230 nan 0.000 0.442 230 P HA 0.159 nan 4.420 nan 0.000 0.277 230 P C -0.534 176.804 177.300 0.063 0.000 1.354 230 P CA 0.122 63.250 63.100 0.046 0.000 0.891 230 P CB 0.309 32.020 31.700 0.019 0.000 1.058 231 I N 4.495 125.151 120.570 0.142 0.000 2.322 231 I HA 0.109 4.279 4.170 0.000 0.000 0.292 231 I C 0.955 177.187 176.117 0.191 0.000 1.060 231 I CA -0.505 60.909 61.300 0.190 0.000 1.309 231 I CB 0.570 38.786 38.000 0.359 0.000 1.415 231 I HN 0.101 nan 8.210 nan 0.000 0.492 232 K N 6.698 127.172 120.400 0.123 0.000 2.382 232 K HA 0.405 4.725 4.320 0.000 0.000 0.275 232 K C -0.683 176.077 176.600 0.267 0.000 1.009 232 K CA -0.075 56.292 56.287 0.132 0.000 0.970 232 K CB 0.782 33.321 32.500 0.065 0.000 0.934 232 K HN 0.465 nan 8.250 nan 0.000 0.479 233 L N 3.945 125.301 121.223 0.222 0.000 2.313 233 L HA 0.307 4.647 4.340 0.000 0.000 0.268 233 L C -1.590 175.386 176.870 0.177 0.000 1.010 233 L CA -2.217 52.763 54.840 0.234 0.000 0.814 233 L CB 1.511 43.635 42.059 0.110 0.000 1.304 233 L HN 0.434 nan 8.230 nan 0.000 0.441 234 P HA -0.169 nan 4.420 nan 0.000 0.214 234 P C 0.093 177.421 177.300 0.045 0.000 1.163 234 P CA 1.074 64.207 63.100 0.055 0.000 0.883 234 P CB -0.048 31.616 31.700 -0.060 0.000 0.788 235 D N -0.909 119.503 120.400 0.021 0.000 2.977 235 D HA 0.091 4.731 4.640 0.000 0.000 0.241 235 D C 1.366 177.681 176.300 0.024 0.000 1.206 235 D CA 0.339 54.349 54.000 0.016 0.000 0.902 235 D CB -1.386 39.415 40.800 0.001 0.000 1.131 235 D HN 0.291 nan 8.370 nan 0.000 0.447 236 G N 0.590 109.414 108.800 0.041 0.000 2.366 236 G HA2 -0.377 3.583 3.960 0.000 0.000 0.263 236 G HA3 -0.377 3.583 3.960 0.000 0.000 0.263 236 G C 0.542 175.462 174.900 0.035 0.000 0.986 236 G CA 0.808 45.931 45.100 0.039 0.000 0.632 236 G HN 0.791 nan 8.290 nan 0.000 0.555 237 S N 1.336 117.052 115.700 0.026 0.000 2.498 237 S HA 0.604 5.074 4.470 0.000 0.000 0.314 237 S C 0.694 175.307 174.600 0.022 0.000 1.141 237 S CA -0.646 57.563 58.200 0.014 0.000 1.087 237 S CB 0.700 63.895 63.200 -0.007 0.000 1.178 237 S HN 0.438 nan 8.310 nan 0.000 0.533 238 I N 2.336 122.922 120.570 0.027 0.000 2.880 238 I HA -0.057 4.113 4.170 0.000 0.000 0.296 238 I C 0.735 176.860 176.117 0.013 0.000 1.220 238 I CA 0.069 61.390 61.300 0.035 0.000 1.435 238 I CB 0.238 38.255 38.000 0.027 0.000 1.339 238 I HN 0.742 nan 8.210 nan 0.000 0.583 239 C N 6.896 126.210 119.300 0.024 0.000 2.408 239 C HA 0.546 5.006 4.460 0.000 0.000 0.321 239 C C -0.062 174.944 174.990 0.027 0.000 1.245 239 C CA -0.191 58.806 59.018 -0.036 0.000 1.523 239 C CB 0.720 28.345 27.740 -0.193 0.000 2.178 239 C HN 0.964 nan 8.230 nan 0.000 0.488 240 Q N 3.538 123.346 119.800 0.012 0.000 2.991 240 Q HA 0.367 4.707 4.340 0.000 0.000 0.255 240 Q C -0.862 175.165 176.000 0.045 0.000 0.683 240 Q CA -0.222 55.611 55.803 0.050 0.000 1.018 240 Q CB -0.174 28.596 28.738 0.053 0.000 1.503 240 Q HN 0.789 nan 8.270 nan 0.000 0.361 241 S N -0.561 115.156 115.700 0.028 0.000 2.543 241 S HA 0.389 4.859 4.470 0.000 0.000 0.273 241 S C -1.221 173.394 174.600 0.025 0.000 1.152 241 S CA -0.902 57.325 58.200 0.044 0.000 0.910 241 S CB 1.379 64.601 63.200 0.036 0.000 1.105 241 S HN 0.209 nan 8.310 nan 0.000 0.465 242 D N 2.445 122.875 120.400 0.049 0.000 2.358 242 D HA 0.143 4.783 4.640 0.000 0.000 0.258 242 D C 1.041 177.357 176.300 0.026 0.000 1.223 242 D CA 0.157 54.172 54.000 0.025 0.000 0.886 242 D CB 1.036 41.843 40.800 0.012 0.000 1.120 242 D HN 0.683 nan 8.370 nan 0.000 0.482 243 E N 1.914 122.111 120.200 -0.004 0.000 2.031 243 E HA -0.142 4.208 4.350 0.000 0.000 0.193 243 E C 2.132 178.749 176.600 0.029 0.000 0.994 243 E CA 0.889 57.285 56.400 -0.006 0.000 0.800 243 E CB -0.070 29.609 29.700 -0.036 0.000 0.752 243 E HN 0.578 nan 8.360 nan 0.000 0.447 244 G N 2.525 111.351 108.800 0.043 0.000 2.547 244 G HA2 -0.228 3.732 3.960 0.000 0.000 0.221 244 G HA3 -0.228 3.732 3.960 0.000 0.000 0.221 244 G C -1.389 173.625 174.900 0.189 0.000 1.140 244 G CA 0.456 45.615 45.100 0.098 0.000 0.760 244 G HN 0.272 nan 8.290 nan 0.000 0.583 245 P HA 0.222 nan 4.420 nan 0.000 0.273 245 P C -0.647 176.747 177.300 0.156 0.000 1.428 245 P CA 0.128 63.376 63.100 0.246 0.000 0.995 245 P CB 0.132 31.962 31.700 0.216 0.000 1.286 246 R N 3.747 124.314 120.500 0.112 0.000 2.818 246 R HA 0.416 4.756 4.340 0.000 0.000 0.258 246 R C -2.595 173.603 176.300 -0.169 0.000 1.797 246 R CA -1.158 54.876 56.100 -0.109 0.000 1.532 246 R CB 0.348 30.583 30.300 -0.109 0.000 1.413 246 R HN 0.185 nan 8.270 nan 0.000 0.622 276 V N 2.472 122.351 119.914 -0.058 0.000 2.599 276 V HA 0.272 4.392 4.120 0.000 0.000 0.300 276 V C 0.118 176.116 176.094 -0.160 0.000 1.034 276 V CA 0.845 63.055 62.300 -0.150 0.000 1.115 276 V CB 0.772 32.483 31.823 -0.187 0.000 0.934 276 V HN 0.823 nan 8.190 nan 0.000 0.485 277 S N 3.108 118.701 115.700 -0.180 0.000 2.672 277 S HA 0.606 5.076 4.470 0.000 0.000 0.271 277 S C -1.715 172.804 174.600 -0.135 0.000 1.171 277 S CA -1.079 57.043 58.200 -0.129 0.000 0.817 277 S CB 2.069 65.228 63.200 -0.068 0.000 1.150 277 S HN 0.734 nan 8.310 nan 0.000 0.478 278 D N -0.164 120.201 120.400 -0.059 0.000 2.879 278 D HA 0.734 5.374 4.640 0.000 0.000 0.236 278 D C -0.249 175.989 176.300 -0.103 0.000 1.171 278 D CA -0.234 53.716 54.000 -0.084 0.000 0.868 278 D CB 1.869 42.654 40.800 -0.025 0.000 1.598 278 D HN 0.855 nan 8.370 nan 0.000 0.497 279 G N -0.409 108.261 108.800 -0.217 0.000 2.523 279 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 279 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 279 G C -1.579 173.130 174.900 -0.319 0.000 1.450 279 G CA -0.437 44.506 45.100 -0.263 0.000 0.790 279 G HN 0.323 nan 8.290 nan 0.000 0.496 280 V N -0.614 119.070 119.914 -0.382 0.000 3.126 280 V HA 1.006 5.126 4.120 0.000 0.000 0.314 280 V C 0.136 175.830 176.094 -0.666 0.000 1.138 280 V CA -0.055 61.931 62.300 -0.523 0.000 1.034 280 V CB 1.852 33.317 31.823 -0.596 0.000 1.075 280 V HN 2.064 nan 8.190 nan 0.000 0.442 281 A N 0.484 122.773 122.820 -0.886 0.000 2.582 281 A HA 0.840 5.160 4.320 0.000 0.000 0.297 281 A C -0.601 176.523 177.584 -0.768 0.000 1.059 281 A CA 0.098 51.644 52.037 -0.817 0.000 0.705 281 A CB 1.641 20.404 19.000 -0.395 0.000 1.279 281 A HN 1.476 nan 8.150 nan 0.000 0.404 282 G N -0.288 108.162 108.800 -0.584 0.000 2.620 282 G HA2 0.693 4.653 3.960 0.000 0.000 0.301 282 G HA3 0.693 4.653 3.960 0.000 0.000 0.301 282 G C -1.586 173.343 174.900 0.049 0.000 1.347 282 G CA -0.641 44.381 45.100 -0.129 0.000 0.971 282 G HN 1.402 nan 8.290 nan 0.000 0.488 283 V N 1.860 121.938 119.914 0.273 0.000 2.612 283 V HA 0.356 4.476 4.120 0.000 0.000 0.301 283 V C -0.887 175.389 176.094 0.304 0.000 1.059 283 V CA -0.602 61.868 62.300 0.284 0.000 0.886 283 V CB 1.763 33.659 31.823 0.122 0.000 1.007 283 V HN 0.686 nan 8.190 nan 0.000 0.426 284 L N 6.377 127.783 121.223 0.304 0.000 2.353 284 L HA 0.470 4.810 4.340 0.000 0.000 0.269 284 L C -0.239 176.641 176.870 0.018 0.000 1.085 284 L CA 0.136 55.039 54.840 0.106 0.000 0.938 284 L CB 0.190 42.194 42.059 -0.091 0.000 1.312 284 L HN 0.413 nan 8.230 nan 0.000 0.429 285 L N 3.044 124.279 121.223 0.020 0.000 2.464 285 L HA 0.711 5.051 4.340 0.000 0.000 0.264 285 L C 0.437 177.288 176.870 -0.033 0.000 1.199 285 L CA -0.155 54.686 54.840 0.002 0.000 0.818 285 L CB 0.563 42.610 42.059 -0.021 0.000 1.102 285 L HN 0.678 nan 8.230 nan 0.000 0.473 286 A N 1.952 124.759 122.820 -0.023 0.000 2.605 286 A HA 0.518 4.838 4.320 0.000 0.000 0.294 286 A C -0.546 177.030 177.584 -0.013 0.000 1.062 286 A CA -0.763 51.254 52.037 -0.034 0.000 0.682 286 A CB 1.218 20.183 19.000 -0.059 0.000 1.278 286 A HN 0.683 nan 8.150 nan 0.000 0.410 287 R N 0.759 121.250 120.500 -0.015 0.000 2.590 287 R HA 0.239 4.579 4.340 0.000 0.000 0.274 287 R C 1.461 177.761 176.300 -0.001 0.000 1.061 287 R CA 0.001 56.100 56.100 -0.002 0.000 1.081 287 R CB 0.500 30.796 30.300 -0.005 0.000 0.984 287 R HN 0.854 nan 8.270 nan 0.000 0.448 288 R N 1.703 122.208 120.500 0.009 0.000 2.097 288 R HA -0.180 4.160 4.340 0.000 0.000 0.236 288 R C 1.650 177.948 176.300 -0.002 0.000 1.135 288 R CA 2.505 58.609 56.100 0.007 0.000 0.934 288 R CB -0.294 30.014 30.300 0.014 0.000 0.846 288 R HN 0.819 nan 8.270 nan 0.000 0.431 289 S N 0.135 115.834 115.700 -0.001 0.000 2.389 289 S HA -0.188 4.282 4.470 0.000 0.000 0.231 289 S C 2.020 176.613 174.600 -0.011 0.000 1.052 289 S CA 1.759 59.956 58.200 -0.005 0.000 1.053 289 S CB -0.551 62.647 63.200 -0.004 0.000 0.886 289 S HN 0.214 nan 8.310 nan 0.000 0.456 290 V N 2.032 121.937 119.914 -0.015 0.000 2.379 290 V HA -0.115 4.005 4.120 0.000 0.000 0.245 290 V C 2.796 178.872 176.094 -0.030 0.000 1.044 290 V CA 1.461 63.746 62.300 -0.023 0.000 1.036 290 V CB -1.390 30.416 31.823 -0.028 0.000 0.664 290 V HN 0.585 nan 8.190 nan 0.000 0.453 291 A N 0.959 123.762 122.820 -0.029 0.000 1.883 291 A HA -0.241 4.079 4.320 0.000 0.000 0.217 291 A C 1.980 179.547 177.584 -0.028 0.000 1.186 291 A CA 2.198 54.214 52.037 -0.035 0.000 0.624 291 A CB -0.747 18.236 19.000 -0.027 0.000 0.822 291 A HN 0.598 nan 8.150 nan 0.000 0.444 292 N N -0.047 118.642 118.700 -0.019 0.000 2.443 292 N HA -0.108 4.632 4.740 0.000 0.000 0.184 292 N C 1.691 177.190 175.510 -0.017 0.000 1.037 292 N CA 1.023 54.064 53.050 -0.015 0.000 0.896 292 N CB -0.287 38.194 38.487 -0.009 0.000 0.959 292 N HN 0.552 nan 8.380 nan 0.000 0.442 293 Q N 0.006 119.795 119.800 -0.020 0.000 2.137 293 Q HA 0.130 4.470 4.340 0.000 0.000 0.198 293 Q C 1.407 177.392 176.000 -0.024 0.000 0.960 293 Q CA 0.703 56.494 55.803 -0.020 0.000 0.847 293 Q CB 0.155 28.881 28.738 -0.020 0.000 0.915 293 Q HN 0.419 nan 8.270 nan 0.000 0.448 294 L N 0.833 122.037 121.223 -0.032 0.000 2.628 294 L HA 0.146 4.486 4.340 0.000 0.000 0.229 294 L C -0.304 176.544 176.870 -0.037 0.000 1.137 294 L CA -0.157 54.661 54.840 -0.037 0.000 0.909 294 L CB -0.150 41.878 42.059 -0.052 0.000 1.137 294 L HN 0.141 nan 8.230 nan 0.000 0.470 295 N N 0.999 119.681 118.700 -0.030 0.000 2.746 295 N HA -0.150 4.590 4.740 0.000 0.000 0.250 295 N C -0.552 174.937 175.510 -0.034 0.000 1.055 295 N CA 0.484 53.518 53.050 -0.027 0.000 0.699 295 N CB -1.516 36.957 38.487 -0.022 0.000 0.919 295 N HN 0.342 nan 8.380 nan 0.000 0.548 296 L N 0.638 121.836 121.223 -0.041 0.000 2.334 296 L HA 0.585 4.925 4.340 0.000 0.000 0.275 296 L C -1.380 175.468 176.870 -0.037 0.000 1.036 296 L CA -1.632 53.176 54.840 -0.053 0.000 0.807 296 L CB 0.932 42.942 42.059 -0.082 0.000 1.231 296 L HN -0.085 nan 8.230 nan 0.000 0.438 297 P HA 0.162 nan 4.420 nan 0.000 0.272 297 P C -1.022 176.273 177.300 -0.008 0.000 1.230 297 P CA -0.262 62.831 63.100 -0.012 0.000 0.788 297 P CB 1.542 33.239 31.700 -0.004 0.000 0.949 298 V N 2.909 122.828 119.914 0.008 0.000 2.445 298 V HA 0.090 4.210 4.120 0.000 0.000 0.283 298 V C 1.421 177.536 176.094 0.035 0.000 1.014 298 V CA -0.381 61.931 62.300 0.019 0.000 0.852 298 V CB 1.199 33.032 31.823 0.017 0.000 1.021 298 V HN 0.466 nan 8.190 nan 0.000 0.435 299 L N 2.725 123.976 121.223 0.047 0.000 2.217 299 L HA 0.336 4.676 4.340 0.000 0.000 0.211 299 L C 1.248 178.155 176.870 0.062 0.000 1.107 299 L CA 1.467 56.340 54.840 0.054 0.000 0.783 299 L CB -0.330 41.767 42.059 0.064 0.000 0.919 299 L HN 0.811 nan 8.230 nan 0.000 0.442 300 G N -0.551 108.296 108.800 0.078 0.000 2.392 300 G HA2 0.362 4.322 3.960 0.000 0.000 0.260 300 G HA3 0.362 4.322 3.960 0.000 0.000 0.260 300 G C -1.361 173.619 174.900 0.133 0.000 1.226 300 G CA -0.789 44.371 45.100 0.101 0.000 0.913 300 G HN -0.038 nan 8.290 nan 0.000 0.483 301 R N -1.115 119.496 120.500 0.184 0.000 2.668 301 R HA 0.394 4.734 4.340 0.000 0.000 0.272 301 R C -1.837 174.612 176.300 0.248 0.000 1.019 301 R CA -0.784 55.431 56.100 0.192 0.000 0.894 301 R CB 2.603 32.962 30.300 0.099 0.000 1.228 301 R HN 0.617 nan 8.270 nan 0.000 0.460 302 Y N 3.795 124.148 120.300 0.089 0.000 2.365 302 Y HA 0.177 4.727 4.550 0.000 0.000 0.340 302 Y C 0.231 176.045 175.900 -0.143 0.000 1.016 302 Y CA -0.115 57.934 58.100 -0.084 0.000 1.196 302 Y CB 0.573 39.035 38.460 0.005 0.000 1.167 302 Y HN 0.535 nan 8.280 nan 0.000 0.509 303 I N 3.444 123.514 120.570 -0.833 0.000 2.834 303 I HA 0.103 4.273 4.170 0.000 0.000 0.239 303 I C 0.324 175.975 176.117 -0.776 0.000 1.073 303 I CA 0.893 61.839 61.300 -0.591 0.000 1.459 303 I CB -0.511 37.262 38.000 -0.378 0.000 1.288 303 I HN 0.662 nan 8.210 nan 0.000 0.455 304 D N -1.652 118.216 120.400 -0.887 0.000 2.752 304 D HA 0.470 5.110 4.640 0.000 0.000 0.313 304 D C -1.657 174.411 176.300 -0.388 0.000 1.225 304 D CA -0.372 53.294 54.000 -0.557 0.000 0.976 304 D CB 2.498 43.142 40.800 -0.259 0.000 1.443 304 D HN -0.146 nan 8.370 nan 0.000 0.515 305 F N 0.517 120.374 119.950 -0.154 0.000 2.665 305 F HA 0.528 5.055 4.527 0.000 0.000 0.308 305 F C -1.939 173.875 175.800 0.023 0.000 1.112 305 F CA -0.353 57.651 58.000 0.006 0.000 0.972 305 F CB 1.525 40.647 39.000 0.204 0.000 1.295 305 F HN 0.152 nan 8.300 nan 0.000 0.440 306 Q N 3.121 122.479 119.800 -0.736 0.000 2.391 306 Q HA 0.489 4.829 4.340 0.000 0.000 0.279 306 Q C -1.563 174.121 176.000 -0.527 0.000 1.028 306 Q CA -0.786 54.799 55.803 -0.364 0.000 0.836 306 Q CB 2.684 31.317 28.738 -0.174 0.000 1.414 306 Q HN 0.773 nan 8.270 nan 0.000 0.397 307 T N -0.040 114.422 114.554 -0.153 0.000 2.893 307 T HA 0.710 5.060 4.350 0.000 0.000 0.291 307 T C -0.956 173.743 174.700 -0.002 0.000 1.028 307 T CA -0.757 61.311 62.100 -0.053 0.000 0.995 307 T CB 2.108 71.065 68.868 0.148 0.000 1.051 307 T HN 0.331 nan 8.240 nan 0.000 0.470 308 V N 1.484 121.403 119.914 0.007 0.000 2.752 308 V HA 0.734 4.854 4.120 0.000 0.000 0.302 308 V C 0.320 176.416 176.094 0.003 0.000 1.133 308 V CA -0.334 61.972 62.300 0.010 0.000 0.919 308 V CB 1.509 33.342 31.823 0.017 0.000 1.026 308 V HN 1.141 nan 8.190 nan 0.000 0.429 309 G N 3.738 112.531 108.800 -0.011 0.000 2.732 309 G HA2 0.494 4.454 3.960 0.000 0.000 0.244 309 G HA3 0.494 4.454 3.960 0.000 0.000 0.244 309 G C -0.649 174.214 174.900 -0.062 0.000 1.226 309 G CA 0.355 45.443 45.100 -0.022 0.000 0.860 309 G HN 1.314 nan 8.290 nan 0.000 0.583 310 V N 1.046 120.922 119.914 -0.062 0.000 3.167 310 V HA 0.417 4.537 4.120 0.000 0.000 0.293 310 V C -2.416 173.635 176.094 -0.071 0.000 1.379 310 V CA -1.204 61.034 62.300 -0.103 0.000 1.019 310 V CB 2.792 34.588 31.823 -0.045 0.000 1.115 310 V HN 0.655 nan 8.190 nan 0.000 0.442 311 P HA 0.177 nan 4.420 nan 0.000 0.263 311 P C -2.314 174.963 177.300 -0.038 0.000 1.195 311 P CA -0.674 62.391 63.100 -0.058 0.000 0.762 311 P CB 0.353 32.016 31.700 -0.062 0.000 0.799 312 P HA -0.165 nan 4.420 nan 0.000 0.222 312 P C 0.714 178.002 177.300 -0.020 0.000 1.147 312 P CA 1.301 64.393 63.100 -0.014 0.000 0.790 312 P CB 0.002 31.698 31.700 -0.007 0.000 0.780 313 E N -0.331 119.851 120.200 -0.030 0.000 2.347 313 E HA -0.044 4.306 4.350 0.000 0.000 0.196 313 E C 1.346 177.911 176.600 -0.058 0.000 1.008 313 E CA 0.720 57.096 56.400 -0.039 0.000 0.852 313 E CB -0.542 29.136 29.700 -0.037 0.000 0.783 313 E HN 0.439 nan 8.360 nan 0.000 0.505 314 I N -3.055 117.478 120.570 -0.060 0.000 3.171 314 I HA 0.259 4.429 4.170 0.000 0.000 0.329 314 I C 1.238 177.318 176.117 -0.063 0.000 1.522 314 I CA -0.429 60.819 61.300 -0.087 0.000 0.948 314 I CB 0.397 38.332 38.000 -0.109 0.000 1.527 314 I HN -0.067 nan 8.210 nan 0.000 0.547 315 M N 2.002 121.584 119.600 -0.030 0.000 2.153 315 M HA -0.210 4.270 4.480 0.000 0.000 0.253 315 M C 1.742 178.054 176.300 0.020 0.000 1.081 315 M CA 2.890 58.194 55.300 0.007 0.000 1.076 315 M CB -0.926 31.694 32.600 0.034 0.000 1.350 315 M HN 0.546 nan 8.290 nan 0.000 0.401 316 G N 0.022 108.820 108.800 -0.003 0.000 2.442 316 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 316 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 316 G C 1.303 176.195 174.900 -0.012 0.000 1.141 316 G CA 1.068 46.173 45.100 0.008 0.000 0.763 316 G HN 0.478 nan 8.290 nan 0.000 0.554 317 V N 1.805 121.686 119.914 -0.055 0.000 3.330 317 V HA -0.005 4.115 4.120 0.000 0.000 0.273 317 V C 2.869 179.049 176.094 0.144 0.000 1.179 317 V CA 0.923 63.212 62.300 -0.019 0.000 1.174 317 V CB -0.930 30.867 31.823 -0.044 0.000 0.794 317 V HN 0.403 nan 8.190 nan 0.000 0.527 318 G N 1.306 110.176 108.800 0.118 0.000 2.469 318 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 318 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 318 G C -0.229 174.745 174.900 0.123 0.000 1.136 318 G CA 0.931 46.119 45.100 0.146 0.000 0.759 318 G HN 0.541 nan 8.290 nan 0.000 0.562 319 P HA 0.075 nan 4.420 nan 0.000 0.221 319 P C 2.094 179.386 177.300 -0.014 0.000 1.150 319 P CA 1.455 64.572 63.100 0.027 0.000 0.800 319 P CB -0.028 31.679 31.700 0.013 0.000 0.787 320 A N -1.660 121.125 122.820 -0.059 0.000 2.019 320 A HA -0.199 4.121 4.320 0.000 0.000 0.219 320 A C 1.611 178.962 177.584 -0.388 0.000 1.164 320 A CA 1.549 53.444 52.037 -0.237 0.000 0.644 320 A CB -1.550 17.277 19.000 -0.287 0.000 0.805 320 A HN 0.186 nan 8.150 nan 0.000 0.449 321 Y N -1.305 119.006 120.300 0.019 0.000 2.441 321 Y HA 0.316 4.866 4.550 0.000 0.000 0.288 321 Y C 2.741 178.633 175.900 -0.013 0.000 1.118 321 Y CA 0.321 58.425 58.100 0.005 0.000 1.215 321 Y CB -0.428 38.034 38.460 0.004 0.000 1.118 321 Y HN 0.241 nan 8.280 nan 0.000 0.547 322 A N 0.202 123.086 122.820 0.106 0.000 2.014 322 A HA -0.056 4.264 4.320 0.000 0.000 0.218 322 A C 2.064 179.640 177.584 -0.014 0.000 1.163 322 A CA 1.177 53.223 52.037 0.014 0.000 0.652 322 A CB -0.917 18.060 19.000 -0.038 0.000 0.808 322 A HN 0.451 nan 8.150 nan 0.000 0.449 323 I N -0.019 120.554 120.570 0.005 0.000 2.163 323 I HA -0.134 4.036 4.170 0.000 0.000 0.240 323 I C -0.535 175.593 176.117 0.018 0.000 1.081 323 I CA 1.146 62.462 61.300 0.025 0.000 1.353 323 I CB -1.319 36.720 38.000 0.065 0.000 1.054 323 I HN 0.165 nan 8.210 nan 0.000 0.407 324 P HA -0.245 nan 4.420 nan 0.000 0.213 324 P C 1.541 178.847 177.300 0.010 0.000 1.170 324 P CA 1.661 64.767 63.100 0.009 0.000 0.902 324 P CB -0.071 31.633 31.700 0.006 0.000 0.789 325 K N -0.371 120.039 120.400 0.015 0.000 2.059 325 K HA -0.178 4.142 4.320 0.000 0.000 0.212 325 K C 1.976 178.562 176.600 -0.023 0.000 1.050 325 K CA 1.670 57.960 56.287 0.004 0.000 0.927 325 K CB -0.923 31.583 32.500 0.010 0.000 0.714 325 K HN -0.087 nan 8.250 nan 0.000 0.447 326 V N 0.738 120.624 119.914 -0.046 0.000 2.719 326 V HA -0.097 4.023 4.120 0.000 0.000 0.252 326 V C 1.933 177.993 176.094 -0.057 0.000 1.065 326 V CA 1.097 63.352 62.300 -0.074 0.000 1.086 326 V CB -0.133 31.617 31.823 -0.121 0.000 0.700 326 V HN 0.340 nan 8.190 nan 0.000 0.467 327 L N 0.066 121.272 121.223 -0.029 0.000 1.988 327 L HA -0.166 4.174 4.340 0.000 0.000 0.207 327 L C 2.645 179.502 176.870 -0.021 0.000 1.071 327 L CA 2.323 57.152 54.840 -0.019 0.000 0.744 327 L CB -0.800 41.266 42.059 0.012 0.000 0.893 327 L HN 0.446 nan 8.230 nan 0.000 0.433 328 E N 0.849 121.043 120.200 -0.011 0.000 2.065 328 E HA -0.331 4.019 4.350 0.000 0.000 0.201 328 E C 2.063 178.655 176.600 -0.014 0.000 1.016 328 E CA 1.806 58.202 56.400 -0.007 0.000 0.818 328 E CB -0.099 29.602 29.700 0.001 0.000 0.749 328 E HN 0.454 nan 8.360 nan 0.000 0.453 329 A N 0.188 122.996 122.820 -0.020 0.000 2.076 329 A HA -0.173 4.147 4.320 0.000 0.000 0.220 329 A C 2.260 179.824 177.584 -0.033 0.000 1.160 329 A CA 2.375 54.398 52.037 -0.023 0.000 0.653 329 A CB -0.717 18.267 19.000 -0.027 0.000 0.801 329 A HN 0.585 nan 8.150 nan 0.000 0.455 330 T N -6.045 108.484 114.554 -0.043 0.000 2.990 330 T HA 0.443 4.793 4.350 0.000 0.000 0.249 330 T C 1.538 176.216 174.700 -0.037 0.000 1.039 330 T CA 1.024 63.094 62.100 -0.051 0.000 1.036 330 T CB 0.496 69.318 68.868 -0.078 0.000 0.994 330 T HN 1.591 nan 8.240 nan 0.000 0.489 331 G N 1.591 110.375 108.800 -0.026 0.000 2.258 331 G HA2 -0.206 3.754 3.960 0.000 0.000 0.233 331 G HA3 -0.206 3.754 3.960 0.000 0.000 0.233 331 G C 0.094 174.985 174.900 -0.016 0.000 1.006 331 G CA 0.003 45.092 45.100 -0.018 0.000 0.620 331 G HN 0.598 nan 8.290 nan 0.000 0.511 332 L N 0.621 121.830 121.223 -0.024 0.000 2.473 332 L HA 0.411 4.751 4.340 0.000 0.000 0.265 332 L C 1.059 177.928 176.870 -0.001 0.000 1.243 332 L CA 0.360 55.189 54.840 -0.019 0.000 0.822 332 L CB 0.115 42.153 42.059 -0.035 0.000 1.101 332 L HN 0.451 nan 8.230 nan 0.000 0.507 333 Q N -0.613 119.194 119.800 0.012 0.000 2.496 333 Q HA 0.291 4.631 4.340 0.000 0.000 0.286 333 Q C 0.734 176.778 176.000 0.073 0.000 1.103 333 Q CA -0.957 54.866 55.803 0.033 0.000 0.813 333 Q CB 1.922 30.676 28.738 0.026 0.000 1.444 333 Q HN 0.306 nan 8.270 nan 0.000 0.443 334 V N 0.612 120.592 119.914 0.109 0.000 2.282 334 V HA -0.330 3.790 4.120 0.000 0.000 0.249 334 V C 1.884 178.112 176.094 0.224 0.000 1.057 334 V CA 2.550 64.986 62.300 0.228 0.000 1.032 334 V CB -0.844 31.058 31.823 0.133 0.000 0.645 334 V HN 0.820 nan 8.190 nan 0.000 0.447 335 Q N 0.180 120.051 119.800 0.119 0.000 2.515 335 Q HA -0.098 4.242 4.340 0.000 0.000 0.214 335 Q C 0.766 176.801 176.000 0.058 0.000 0.971 335 Q CA 1.457 57.316 55.803 0.092 0.000 0.952 335 Q CB -0.422 28.349 28.738 0.055 0.000 0.999 335 Q HN 0.589 nan 8.270 nan 0.000 0.524 336 D N -0.246 120.180 120.400 0.042 0.000 2.369 336 D HA 0.119 4.759 4.640 0.000 0.000 0.211 336 D C -0.393 175.883 176.300 -0.040 0.000 1.077 336 D CA 0.021 54.022 54.000 0.001 0.000 0.842 336 D CB 0.516 41.312 40.800 -0.007 0.000 0.947 336 D HN 0.219 nan 8.370 nan 0.000 0.509 337 I N 1.503 122.036 120.570 -0.061 0.000 2.331 337 I HA 0.119 4.289 4.170 0.000 0.000 0.292 337 I C 0.818 176.811 176.117 -0.206 0.000 0.998 337 I CA -0.367 60.781 61.300 -0.253 0.000 1.267 337 I CB 1.526 39.122 38.000 -0.672 0.000 1.386 337 I HN -0.163 nan 8.210 nan 0.000 0.476 338 D N 5.050 125.343 120.400 -0.178 0.000 2.107 338 D HA 0.054 4.694 4.640 0.000 0.000 0.204 338 D C 0.659 176.913 176.300 -0.078 0.000 0.978 338 D CA 1.471 55.420 54.000 -0.084 0.000 0.852 338 D CB 0.540 41.307 40.800 -0.055 0.000 1.008 338 D HN 0.212 nan 8.370 nan 0.000 0.458 339 I N 0.469 120.954 120.570 -0.141 0.000 2.441 339 I HA 0.217 4.387 4.170 0.000 0.000 0.295 339 I C -0.678 175.334 176.117 -0.175 0.000 0.994 339 I CA -0.561 60.701 61.300 -0.062 0.000 1.144 339 I CB 1.264 39.258 38.000 -0.011 0.000 1.314 339 I HN -0.175 nan 8.210 nan 0.000 0.445 340 F N 3.899 123.880 119.950 0.052 0.000 2.453 340 F HA 0.265 4.792 4.527 0.000 0.000 0.358 340 F C 0.999 176.833 175.800 0.057 0.000 1.129 340 F CA -0.559 57.472 58.000 0.052 0.000 1.200 340 F CB 0.673 39.698 39.000 0.043 0.000 1.431 340 F HN 0.329 nan 8.300 nan 0.000 0.503 341 E N 3.863 124.176 120.200 0.188 0.000 2.053 341 E HA 0.137 4.487 4.350 0.000 0.000 0.297 341 E C 0.155 176.839 176.600 0.139 0.000 1.173 341 E CA 0.083 56.567 56.400 0.139 0.000 1.219 341 E CB -0.039 29.712 29.700 0.086 0.000 1.103 341 E HN 0.537 nan 8.360 nan 0.000 0.476 342 I N 2.537 123.199 120.570 0.152 0.000 2.363 342 I HA -0.002 4.168 4.170 0.000 0.000 0.292 342 I C 1.188 177.340 176.117 0.058 0.000 1.075 342 I CA -0.252 61.109 61.300 0.101 0.000 1.333 342 I CB 0.264 38.308 38.000 0.073 0.000 1.415 342 I HN 0.100 nan 8.210 nan 0.000 0.502 343 N N 6.908 125.617 118.700 0.016 0.000 2.365 343 N HA -0.074 4.666 4.740 0.000 0.000 0.265 343 N C -0.385 175.089 175.510 -0.060 0.000 1.288 343 N CA 0.212 53.233 53.050 -0.049 0.000 0.869 343 N CB 0.565 38.976 38.487 -0.128 0.000 1.071 343 N HN 0.556 nan 8.380 nan 0.000 0.480 344 E N 3.103 123.282 120.200 -0.034 0.000 1.893 344 E HA 0.171 4.521 4.350 0.000 0.000 0.269 344 E C 0.418 176.948 176.600 -0.116 0.000 1.129 344 E CA -0.424 55.979 56.400 0.004 0.000 0.904 344 E CB 0.751 30.547 29.700 0.159 0.000 1.077 344 E HN 0.611 nan 8.360 nan 0.000 0.407 345 A N 3.775 126.493 122.820 -0.171 0.000 2.072 345 A HA 0.152 4.472 4.320 0.000 0.000 0.216 345 A C 0.071 177.252 177.584 -0.671 0.000 1.156 345 A CA 0.771 52.562 52.037 -0.409 0.000 0.701 345 A CB 0.127 18.950 19.000 -0.295 0.000 0.816 345 A HN 0.485 nan 8.150 nan 0.000 0.458 346 F N -4.455 115.494 119.950 -0.001 0.000 2.703 346 F HA 0.506 5.033 4.527 0.000 0.000 0.308 346 F C 0.871 176.666 175.800 -0.009 0.000 1.126 346 F CA -0.468 57.544 58.000 0.020 0.000 0.959 346 F CB 1.104 40.108 39.000 0.007 0.000 1.297 346 F HN -0.067 nan 8.300 nan 0.000 0.441 347 A N 1.106 124.065 122.820 0.232 0.000 1.929 347 A HA 0.201 4.521 4.320 0.000 0.000 0.216 347 A C 2.117 179.664 177.584 -0.063 0.000 1.176 347 A CA 1.717 53.817 52.037 0.105 0.000 0.628 347 A CB -0.898 18.294 19.000 0.320 0.000 0.816 347 A HN 0.939 nan 8.150 nan 0.000 0.444 348 A N -0.375 122.463 122.820 0.031 0.000 1.883 348 A HA -0.242 4.078 4.320 0.000 0.000 0.217 348 A C 2.240 179.791 177.584 -0.056 0.000 1.186 348 A CA 1.902 53.926 52.037 -0.020 0.000 0.624 348 A CB -0.618 18.367 19.000 -0.025 0.000 0.822 348 A HN 0.629 nan 8.150 nan 0.000 0.444 349 Q N -0.073 119.712 119.800 -0.024 0.000 1.917 349 Q HA -0.172 4.168 4.340 0.000 0.000 0.205 349 Q C 2.255 178.208 176.000 -0.078 0.000 0.988 349 Q CA 2.180 57.968 55.803 -0.026 0.000 0.851 349 Q CB -0.645 28.142 28.738 0.082 0.000 0.916 349 Q HN 0.504 nan 8.270 nan 0.000 0.424 350 A N 1.394 124.124 122.820 -0.150 0.000 1.997 350 A HA -0.205 4.115 4.320 0.000 0.000 0.221 350 A C 2.333 179.649 177.584 -0.447 0.000 1.172 350 A CA 1.641 53.505 52.037 -0.289 0.000 0.645 350 A CB -0.875 17.888 19.000 -0.395 0.000 0.813 350 A HN 0.516 nan 8.150 nan 0.000 0.454 351 L N -2.549 118.350 121.223 -0.539 0.000 2.017 351 L HA -0.213 4.127 4.340 0.000 0.000 0.208 351 L C 2.530 179.085 176.870 -0.525 0.000 1.073 351 L CA 2.020 56.482 54.840 -0.631 0.000 0.745 351 L CB -0.595 41.166 42.059 -0.496 0.000 0.894 351 L HN 0.597 nan 8.230 nan 0.000 0.432 352 Y N 0.196 120.282 120.300 -0.356 0.000 2.053 352 Y HA -0.390 4.160 4.550 0.000 0.000 0.277 352 Y C 2.804 178.594 175.900 -0.183 0.000 1.159 352 Y CA 1.958 59.934 58.100 -0.207 0.000 1.125 352 Y CB -0.653 37.730 38.460 -0.129 0.000 0.969 352 Y HN 0.234 nan 8.280 nan 0.000 0.492 353 C N 0.353 119.694 119.300 0.069 0.000 2.398 353 C HA -0.258 4.202 4.460 0.000 0.000 0.276 353 C C 2.730 177.623 174.990 -0.161 0.000 1.222 353 C CA 1.316 60.314 59.018 -0.034 0.000 1.746 353 C CB -1.592 26.120 27.740 -0.046 0.000 2.039 353 C HN 0.630 nan 8.230 nan 0.000 0.470 354 I N 0.023 120.466 120.570 -0.211 0.000 2.091 354 I HA -0.289 3.881 4.170 0.000 0.000 0.239 354 I C 2.697 178.755 176.117 -0.097 0.000 1.061 354 I CA 1.866 63.043 61.300 -0.206 0.000 1.317 354 I CB -0.716 37.140 38.000 -0.241 0.000 1.031 354 I HN 0.436 nan 8.210 nan 0.000 0.401 355 H N 0.596 119.534 119.070 -0.219 0.000 2.253 355 H HA -0.201 4.356 4.556 0.000 0.000 0.296 355 H C 2.105 177.268 175.328 -0.274 0.000 1.074 355 H CA 1.689 57.597 56.048 -0.233 0.000 1.263 355 H CB -0.676 28.936 29.762 -0.250 0.000 1.363 355 H HN 0.122 nan 8.280 nan 0.000 0.489 356 K N 0.962 121.216 120.400 -0.244 0.000 2.034 356 K HA -0.122 4.198 4.320 0.000 0.000 0.214 356 K C 2.174 178.659 176.600 -0.192 0.000 1.051 356 K CA 1.313 57.426 56.287 -0.290 0.000 0.931 356 K CB -0.607 31.665 32.500 -0.380 0.000 0.715 356 K HN 0.218 nan 8.250 nan 0.000 0.446 357 L N -0.610 120.502 121.223 -0.185 0.000 2.376 357 L HA 0.055 4.395 4.340 0.000 0.000 0.219 357 L C 0.829 177.606 176.870 -0.155 0.000 1.133 357 L CA 0.649 55.384 54.840 -0.174 0.000 0.816 357 L CB -0.783 41.145 42.059 -0.219 0.000 0.933 357 L HN 0.670 nan 8.230 nan 0.000 0.449 358 G N 1.802 110.520 108.800 -0.137 0.000 2.385 358 G HA2 -0.260 3.700 3.960 0.000 0.000 0.294 358 G HA3 -0.260 3.700 3.960 0.000 0.000 0.294 358 G C -0.173 174.653 174.900 -0.123 0.000 1.070 358 G CA -0.155 44.880 45.100 -0.108 0.000 1.172 358 G HN 0.291 nan 8.290 nan 0.000 0.516 359 I N 0.029 120.503 120.570 -0.160 0.000 2.460 359 I HA 0.280 4.450 4.170 0.000 0.000 0.298 359 I C 0.165 176.239 176.117 -0.072 0.000 0.989 359 I CA -0.948 60.223 61.300 -0.215 0.000 1.173 359 I CB 1.616 39.317 38.000 -0.498 0.000 1.338 359 I HN 0.200 nan 8.210 nan 0.000 0.456 360 D N 5.787 126.184 120.400 -0.006 0.000 2.339 360 D HA 0.070 4.710 4.640 0.000 0.000 0.256 360 D C 1.023 177.362 176.300 0.066 0.000 1.214 360 D CA -0.161 53.864 54.000 0.043 0.000 0.877 360 D CB 0.998 41.841 40.800 0.070 0.000 1.111 360 D HN 0.318 nan 8.370 nan 0.000 0.478 361 L N 3.800 125.064 121.223 0.069 0.000 2.187 361 L HA -0.171 4.169 4.340 0.000 0.000 0.213 361 L C 1.413 178.339 176.870 0.095 0.000 1.100 361 L CA 1.058 55.956 54.840 0.096 0.000 0.765 361 L CB -0.935 41.191 42.059 0.112 0.000 0.904 361 L HN 0.522 nan 8.230 nan 0.000 0.437 362 N N 0.538 119.285 118.700 0.078 0.000 2.443 362 N HA -0.157 4.583 4.740 0.000 0.000 0.184 362 N C 1.599 177.163 175.510 0.089 0.000 1.037 362 N CA 0.898 53.989 53.050 0.068 0.000 0.896 362 N CB -0.068 38.450 38.487 0.052 0.000 0.959 362 N HN 0.472 nan 8.380 nan 0.000 0.442 363 K N -0.221 120.256 120.400 0.130 0.000 2.323 363 K HA 0.169 4.489 4.320 0.000 0.000 0.197 363 K C 0.031 176.770 176.600 0.231 0.000 1.043 363 K CA 0.137 56.538 56.287 0.189 0.000 0.997 363 K CB 0.791 33.473 32.500 0.303 0.000 0.807 363 K HN -0.093 nan 8.250 nan 0.000 0.497 364 V N 3.826 123.859 119.914 0.197 0.000 2.408 364 V HA 0.047 4.167 4.120 0.000 0.000 0.267 364 V C -0.280 175.915 176.094 0.168 0.000 1.047 364 V CA -0.624 61.798 62.300 0.203 0.000 0.937 364 V CB 0.358 32.280 31.823 0.166 0.000 0.999 364 V HN 0.464 nan 8.190 nan 0.000 0.472 365 N N 4.472 123.268 118.700 0.161 0.000 2.671 365 N HA -0.159 4.581 4.740 0.000 0.000 0.261 365 N C -2.025 173.535 175.510 0.085 0.000 1.053 365 N CA 0.507 53.630 53.050 0.121 0.000 0.732 365 N CB -0.692 37.872 38.487 0.128 0.000 0.887 365 N HN 0.451 nan 8.380 nan 0.000 0.546 366 P HA -0.163 nan 4.420 nan 0.000 0.214 366 P C 0.869 178.189 177.300 0.033 0.000 1.169 366 P CA 1.589 64.719 63.100 0.049 0.000 0.908 366 P CB 0.147 31.874 31.700 0.046 0.000 0.791 367 R N -0.364 120.180 120.500 0.073 0.000 2.788 367 R HA 0.394 4.734 4.340 0.000 0.000 0.264 367 R C 0.803 177.228 176.300 0.210 0.000 1.267 367 R CA 0.171 56.325 56.100 0.090 0.000 1.213 367 R CB -0.710 29.639 30.300 0.083 0.000 1.256 367 R HN 0.208 nan 8.270 nan 0.000 0.556 368 G N -0.612 108.245 108.800 0.095 0.000 2.796 368 G HA2 -0.132 3.829 3.960 0.000 0.000 0.571 368 G HA3 -0.132 3.829 3.960 0.000 0.000 0.571 368 G C -0.107 174.813 174.900 0.032 0.000 1.370 368 G CA -0.713 44.411 45.100 0.041 0.000 0.856 368 G HN 0.442 nan 8.290 nan 0.000 0.538 369 G N -2.354 106.418 108.800 -0.047 0.000 3.257 369 G HA2 0.811 4.771 3.960 0.000 0.000 0.205 369 G HA3 0.811 4.771 3.960 0.000 0.000 0.205 369 G C 1.109 175.952 174.900 -0.095 0.000 1.234 369 G CA 1.018 46.094 45.100 -0.040 0.000 0.918 369 G HN 2.001 nan 8.290 nan 0.000 0.602 370 A N -0.839 121.933 122.820 -0.079 0.000 2.167 370 A HA 0.254 4.574 4.320 0.000 0.000 0.214 370 A C 2.138 179.645 177.584 -0.128 0.000 1.151 370 A CA 0.519 52.502 52.037 -0.091 0.000 0.735 370 A CB -0.446 18.509 19.000 -0.075 0.000 0.802 370 A HN 0.448 nan 8.150 nan 0.000 0.467 371 I N -0.770 119.704 120.570 -0.159 0.000 2.493 371 I HA -0.235 3.935 4.170 0.000 0.000 0.254 371 I C 2.610 178.403 176.117 -0.541 0.000 1.160 371 I CA 1.109 62.281 61.300 -0.213 0.000 1.445 371 I CB -0.090 37.838 38.000 -0.121 0.000 1.086 371 I HN 0.406 nan 8.210 nan 0.000 0.433 372 A N 0.406 122.850 122.820 -0.628 0.000 1.944 372 A HA 0.160 4.480 4.320 0.000 0.000 0.209 372 A C 2.071 179.510 177.584 -0.241 0.000 1.328 372 A CA 0.086 51.637 52.037 -0.810 0.000 0.693 372 A CB -0.552 18.060 19.000 -0.646 0.000 0.994 372 A HN 0.220 nan 8.150 nan 0.000 0.485 373 L N -0.381 120.740 121.223 -0.169 0.000 2.141 373 L HA 0.200 4.540 4.340 0.000 0.000 0.209 373 L C 1.325 178.152 176.870 -0.071 0.000 1.094 373 L CA 0.833 55.610 54.840 -0.105 0.000 0.763 373 L CB -0.759 41.211 42.059 -0.148 0.000 0.908 373 L HN 0.677 nan 8.230 nan 0.000 0.437 374 G N -1.011 107.749 108.800 -0.065 0.000 2.619 374 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 374 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 374 G C -1.035 173.878 174.900 0.021 0.000 1.256 374 G CA -0.504 44.580 45.100 -0.028 0.000 0.826 374 G HN 0.338 nan 8.290 nan 0.000 0.619 375 H N 1.610 120.623 119.070 -0.094 0.000 2.423 375 H HA 0.544 5.100 4.556 0.000 0.000 0.237 375 H C -2.189 173.096 175.328 -0.070 0.000 1.391 375 H CA -2.128 53.867 56.048 -0.088 0.000 1.453 375 H CB 1.209 30.909 29.762 -0.104 0.000 1.484 375 H HN 0.378 nan 8.280 nan 0.000 0.505 376 P HA -0.020 nan 4.420 nan 0.000 0.252 376 P C 1.216 178.323 177.300 -0.321 0.000 1.694 376 P CA 0.102 63.058 63.100 -0.239 0.000 1.163 376 P CB -0.000 31.608 31.700 -0.153 0.000 1.934 377 L N 1.736 122.617 121.223 -0.569 0.000 2.500 377 L HA -0.348 3.992 4.340 0.000 0.000 0.237 377 L C 2.300 179.081 176.870 -0.149 0.000 1.254 377 L CA 2.466 57.023 54.840 -0.471 0.000 0.793 377 L CB -2.177 39.757 42.059 -0.208 0.000 1.065 377 L HN 0.339 nan 8.230 nan 0.000 0.408 378 G N -2.517 106.226 108.800 -0.095 0.000 2.813 378 G HA2 -0.068 3.892 3.960 0.000 0.000 0.209 378 G HA3 -0.068 3.892 3.960 0.000 0.000 0.209 378 G C 1.463 176.321 174.900 -0.070 0.000 1.150 378 G CA 0.509 45.581 45.100 -0.047 0.000 0.785 378 G HN 0.605 nan 8.290 nan 0.000 0.535 379 C N -0.145 119.093 119.300 -0.103 0.000 2.519 379 C HA 0.078 4.538 4.460 0.000 0.000 0.281 379 C C 2.954 177.895 174.990 -0.082 0.000 1.331 379 C CA 1.796 60.733 59.018 -0.136 0.000 1.725 379 C CB -0.735 26.898 27.740 -0.180 0.000 2.079 379 C HN 0.370 nan 8.230 nan 0.000 0.496 380 T N 0.856 115.406 114.554 -0.007 0.000 2.602 380 T HA -0.212 4.138 4.350 0.000 0.000 0.264 380 T C 1.820 176.537 174.700 0.028 0.000 1.085 380 T CA 2.535 64.672 62.100 0.063 0.000 1.164 380 T CB -1.239 67.792 68.868 0.272 0.000 0.860 380 T HN 0.757 nan 8.240 nan 0.000 0.442 381 G N 0.937 109.770 108.800 0.055 0.000 2.476 381 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 381 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 381 G C 1.770 176.683 174.900 0.021 0.000 1.164 381 G CA 1.141 46.280 45.100 0.066 0.000 0.768 381 G HN 0.684 nan 8.290 nan 0.000 0.560 382 A N -0.060 122.743 122.820 -0.029 0.000 2.066 382 A HA 0.134 4.454 4.320 0.000 0.000 0.218 382 A C 2.291 179.809 177.584 -0.111 0.000 1.157 382 A CA 1.519 53.512 52.037 -0.074 0.000 0.670 382 A CB -0.300 18.627 19.000 -0.122 0.000 0.804 382 A HN 0.340 nan 8.150 nan 0.000 0.453 383 R N -0.082 120.355 120.500 -0.106 0.000 2.052 383 R HA -0.101 4.239 4.340 0.000 0.000 0.226 383 R C 2.073 178.312 176.300 -0.102 0.000 1.145 383 R CA 1.653 57.680 56.100 -0.121 0.000 0.952 383 R CB -0.510 29.722 30.300 -0.113 0.000 0.847 383 R HN 0.645 nan 8.270 nan 0.000 0.431 384 Q N 0.158 119.915 119.800 -0.072 0.000 2.217 384 Q HA -0.149 4.191 4.340 0.000 0.000 0.209 384 Q C 2.071 178.005 176.000 -0.111 0.000 0.988 384 Q CA 1.822 57.590 55.803 -0.059 0.000 0.878 384 Q CB -0.043 28.687 28.738 -0.013 0.000 0.909 384 Q HN 0.224 nan 8.270 nan 0.000 0.424 385 V N 0.439 120.252 119.914 -0.167 0.000 2.379 385 V HA -0.235 3.885 4.120 0.000 0.000 0.245 385 V C 2.221 178.183 176.094 -0.220 0.000 1.044 385 V CA 1.640 63.741 62.300 -0.330 0.000 1.036 385 V CB -0.958 30.651 31.823 -0.358 0.000 0.664 385 V HN 0.392 nan 8.190 nan 0.000 0.453 386 A N 0.023 122.767 122.820 -0.128 0.000 1.858 386 A HA -0.225 4.095 4.320 0.000 0.000 0.216 386 A C 2.417 179.983 177.584 -0.029 0.000 1.190 386 A CA 2.607 54.606 52.037 -0.065 0.000 0.617 386 A CB -1.140 17.824 19.000 -0.060 0.000 0.827 386 A HN 0.466 nan 8.150 nan 0.000 0.443 387 T N 0.057 114.593 114.554 -0.031 0.000 2.607 387 T HA -0.185 4.165 4.350 0.000 0.000 0.267 387 T C 1.858 176.582 174.700 0.040 0.000 1.049 387 T CA 1.666 63.788 62.100 0.037 0.000 1.162 387 T CB -0.443 68.431 68.868 0.010 0.000 0.863 387 T HN 0.400 nan 8.240 nan 0.000 0.424 388 I N 0.648 121.208 120.570 -0.017 0.000 2.208 388 I HA -0.139 4.031 4.170 0.000 0.000 0.245 388 I C 1.984 178.085 176.117 -0.027 0.000 1.097 388 I CA 1.270 62.556 61.300 -0.024 0.000 1.363 388 I CB -0.092 37.866 38.000 -0.070 0.000 1.051 388 I HN 0.239 nan 8.210 nan 0.000 0.413 389 L N -0.121 121.068 121.223 -0.057 0.000 2.450 389 L HA -0.177 4.163 4.340 0.000 0.000 0.224 389 L C 2.308 179.185 176.870 0.011 0.000 1.149 389 L CA 0.810 55.634 54.840 -0.026 0.000 0.816 389 L CB -0.481 41.556 42.059 -0.037 0.000 0.932 389 L HN 0.237 nan 8.230 nan 0.000 0.449 390 R N -0.253 120.262 120.500 0.026 0.000 2.146 390 R HA -0.001 4.339 4.340 0.000 0.000 0.206 390 R C 1.948 178.264 176.300 0.027 0.000 1.049 390 R CA 0.474 56.596 56.100 0.036 0.000 1.029 390 R CB -0.009 30.328 30.300 0.061 0.000 0.949 390 R HN 0.276 nan 8.270 nan 0.000 0.471 391 E N 0.275 120.494 120.200 0.033 0.000 2.409 391 E HA -0.070 4.280 4.350 0.000 0.000 0.198 391 E C -0.212 176.397 176.600 0.015 0.000 1.024 391 E CA 0.512 56.927 56.400 0.024 0.000 0.861 391 E CB 0.057 29.780 29.700 0.039 0.000 0.788 391 E HN 0.209 nan 8.360 nan 0.000 0.521 392 L N 1.313 122.544 121.223 0.015 0.000 2.317 392 L HA 0.295 4.635 4.340 0.000 0.000 0.281 392 L C -0.086 176.792 176.870 0.013 0.000 1.024 392 L CA -0.711 54.136 54.840 0.012 0.000 0.810 392 L CB 1.485 43.554 42.059 0.016 0.000 1.240 392 L HN -0.247 nan 8.230 nan 0.000 0.427 393 K N 1.896 122.301 120.400 0.009 0.000 2.098 393 K HA 0.248 4.568 4.320 0.000 0.000 0.261 393 K C -0.423 176.184 176.600 0.011 0.000 0.987 393 K CA -0.821 55.471 56.287 0.009 0.000 0.916 393 K CB 1.008 33.511 32.500 0.005 0.000 1.039 393 K HN 0.300 nan 8.250 nan 0.000 0.455 394 K N 2.607 123.014 120.400 0.012 0.000 2.434 394 K HA -0.264 4.056 4.320 0.000 0.000 0.266 394 K C -0.829 175.778 176.600 0.011 0.000 1.096 394 K CA 1.031 57.326 56.287 0.014 0.000 1.182 394 K CB -0.159 32.348 32.500 0.011 0.000 0.813 394 K HN 0.650 nan 8.250 nan 0.000 0.490 395 D N 1.843 122.251 120.400 0.013 0.000 3.103 395 D HA -0.160 4.480 4.640 0.000 0.000 0.211 395 D C -0.716 175.586 176.300 0.004 0.000 1.100 395 D CA 0.958 54.963 54.000 0.009 0.000 0.961 395 D CB -0.919 39.884 40.800 0.005 0.000 1.093 395 D HN 0.723 nan 8.370 nan 0.000 0.427 396 Q N -0.221 119.582 119.800 0.006 0.000 2.227 396 Q HA 0.670 5.010 4.340 0.000 0.000 0.245 396 Q C 0.455 176.452 176.000 -0.005 0.000 0.926 396 Q CA -0.372 55.429 55.803 -0.004 0.000 0.895 396 Q CB 1.839 30.574 28.738 -0.004 0.000 1.230 396 Q HN 0.259 nan 8.270 nan 0.000 0.450 397 I N 0.538 121.090 120.570 -0.030 0.000 2.441 397 I HA 0.613 4.783 4.170 0.000 0.000 0.295 397 I C 0.131 176.195 176.117 -0.088 0.000 0.994 397 I CA -0.588 60.685 61.300 -0.044 0.000 1.144 397 I CB 2.035 39.993 38.000 -0.069 0.000 1.314 397 I HN 0.630 nan 8.210 nan 0.000 0.445 398 G N 4.284 113.049 108.800 -0.057 0.000 2.690 398 G HA2 0.654 4.614 3.960 0.000 0.000 0.293 398 G HA3 0.654 4.614 3.960 0.000 0.000 0.293 398 G C -1.308 173.567 174.900 -0.041 0.000 1.399 398 G CA -0.568 44.463 45.100 -0.116 0.000 0.890 398 G HN 0.544 nan 8.290 nan 0.000 0.485 399 V N -1.470 118.372 119.914 -0.120 0.000 2.919 399 V HA 0.893 5.013 4.120 0.000 0.000 0.316 399 V C -0.816 175.368 176.094 0.149 0.000 1.077 399 V CA -1.026 61.296 62.300 0.037 0.000 0.977 399 V CB 1.895 33.713 31.823 -0.009 0.000 1.039 399 V HN 0.706 nan 8.190 nan 0.000 0.441 400 V N 3.057 123.104 119.914 0.222 0.000 2.380 400 V HA 0.650 4.770 4.120 0.000 0.000 0.286 400 V C 0.075 176.265 176.094 0.160 0.000 1.015 400 V CA 0.123 62.546 62.300 0.204 0.000 0.834 400 V CB 0.733 32.716 31.823 0.266 0.000 1.009 400 V HN 1.173 nan 8.190 nan 0.000 0.428 401 S N 6.257 122.031 115.700 0.124 0.000 2.648 401 S HA 0.982 5.452 4.470 0.000 0.000 0.305 401 S C -0.726 173.909 174.600 0.059 0.000 1.094 401 S CA -0.652 57.596 58.200 0.079 0.000 0.983 401 S CB 1.749 64.995 63.200 0.076 0.000 1.101 401 S HN 0.846 nan 8.310 nan 0.000 0.514 402 M N 1.833 121.457 119.600 0.040 0.000 2.523 402 M HA 0.398 4.878 4.480 0.000 0.000 0.287 402 M C -0.928 175.390 176.300 0.030 0.000 1.160 402 M CA -0.941 54.369 55.300 0.016 0.000 0.902 402 M CB 0.101 32.709 32.600 0.014 0.000 1.752 402 M HN 0.775 nan 8.290 nan 0.000 0.504 403 C N 1.461 120.777 119.300 0.027 0.000 2.520 403 C HA 0.889 5.349 4.460 0.000 0.000 0.376 403 C C 0.215 175.245 174.990 0.068 0.000 1.268 403 C CA -0.572 58.479 59.018 0.054 0.000 2.414 403 C CB 0.051 27.831 27.740 0.066 0.000 2.521 403 C HN 0.817 nan 8.230 nan 0.000 0.618 404 I N 1.731 122.348 120.570 0.078 0.000 2.569 404 I HA 0.469 4.639 4.170 0.000 0.000 0.296 404 I C 1.555 177.726 176.117 0.089 0.000 1.028 404 I CA -0.043 61.311 61.300 0.090 0.000 1.082 404 I CB 1.776 39.831 38.000 0.091 0.000 1.264 404 I HN 0.997 nan 8.210 nan 0.000 0.429 405 G N 2.941 111.802 108.800 0.101 0.000 2.896 405 G HA2 -0.340 3.620 3.960 0.000 0.000 0.225 405 G HA3 -0.340 3.620 3.960 0.000 0.000 0.225 405 G C 1.110 176.050 174.900 0.067 0.000 1.265 405 G CA 1.837 46.992 45.100 0.093 0.000 0.778 405 G HN 0.702 nan 8.290 nan 0.000 0.714 406 T N -0.323 114.262 114.554 0.051 0.000 3.427 406 T HA 0.404 4.754 4.350 0.000 0.000 0.256 406 T C 1.144 175.860 174.700 0.025 0.000 1.172 406 T CA 1.015 63.136 62.100 0.034 0.000 1.018 406 T CB -0.390 68.495 68.868 0.027 0.000 0.981 406 T HN 1.929 nan 8.240 nan 0.000 0.555 407 G N 0.820 109.638 108.800 0.031 0.000 3.002 407 G HA2 0.025 3.985 3.960 0.000 0.000 0.224 407 G HA3 0.025 3.985 3.960 0.000 0.000 0.224 407 G C -0.529 174.382 174.900 0.018 0.000 1.013 407 G CA -0.653 44.457 45.100 0.016 0.000 1.200 407 G HN 0.445 nan 8.290 nan 0.000 0.589 408 M N -0.794 118.827 119.600 0.035 0.000 3.213 408 M HA 0.777 5.257 4.480 0.000 0.000 0.278 408 M C 0.070 176.402 176.300 0.054 0.000 1.332 408 M CA -0.424 54.900 55.300 0.041 0.000 0.810 408 M CB 2.303 34.935 32.600 0.054 0.000 1.676 408 M HN 1.145 nan 8.290 nan 0.000 0.463 409 G N 0.284 109.115 108.800 0.053 0.000 2.761 409 G HA2 0.753 4.713 3.960 0.000 0.000 0.296 409 G HA3 0.753 4.713 3.960 0.000 0.000 0.296 409 G C -2.134 172.769 174.900 0.005 0.000 1.416 409 G CA -0.264 44.865 45.100 0.049 0.000 1.105 409 G HN 0.883 nan 8.290 nan 0.000 0.565 410 A N 0.375 123.184 122.820 -0.020 0.000 2.387 410 A HA 1.131 5.451 4.320 0.000 0.000 0.298 410 A C -0.137 177.341 177.584 -0.176 0.000 1.165 410 A CA -0.293 51.642 52.037 -0.170 0.000 0.814 410 A CB 1.966 20.950 19.000 -0.026 0.000 1.357 410 A HN 2.570 nan 8.150 nan 0.000 0.443 411 A N -0.916 121.680 122.820 -0.373 0.000 2.573 411 A HA 0.781 5.101 4.320 0.000 0.000 0.299 411 A C -0.607 176.841 177.584 -0.227 0.000 1.060 411 A CA 0.275 52.207 52.037 -0.176 0.000 0.736 411 A CB 0.417 19.357 19.000 -0.100 0.000 1.280 411 A HN 2.542 nan 8.150 nan 0.000 0.401 412 A N 1.333 124.155 122.820 0.005 0.000 2.435 412 A HA 0.951 5.271 4.320 0.000 0.000 0.296 412 A C -0.986 176.510 177.584 -0.147 0.000 1.147 412 A CA -0.580 51.431 52.037 -0.042 0.000 0.775 412 A CB 1.069 20.195 19.000 0.210 0.000 1.340 412 A HN 1.015 nan 8.150 nan 0.000 0.427 413 I N 0.585 120.854 120.570 -0.502 0.000 2.499 413 I HA 0.497 4.667 4.170 0.000 0.000 0.288 413 I C -1.535 174.169 176.117 -0.688 0.000 1.048 413 I CA -0.100 60.965 61.300 -0.391 0.000 1.062 413 I CB 1.726 39.552 38.000 -0.289 0.000 1.238 413 I HN 0.557 nan 8.210 nan 0.000 0.426 414 F N 5.920 125.831 119.950 -0.064 0.000 2.579 414 F HA 0.648 5.175 4.527 0.000 0.000 0.324 414 F C -0.068 175.709 175.800 -0.038 0.000 1.058 414 F CA -0.765 57.218 58.000 -0.029 0.000 0.944 414 F CB 1.747 40.761 39.000 0.024 0.000 1.245 414 F HN 0.090 nan 8.300 nan 0.000 0.477 415 I N 1.282 121.942 120.570 0.150 0.000 2.608 415 I HA 0.301 4.471 4.170 0.000 0.000 0.295 415 I C -0.906 175.268 176.117 0.094 0.000 1.049 415 I CA -1.207 60.139 61.300 0.076 0.000 1.063 415 I CB 2.407 40.422 38.000 0.024 0.000 1.248 415 I HN 0.378 nan 8.210 nan 0.000 0.424 416 K N 4.808 125.245 120.400 0.062 0.000 2.273 416 K HA 0.425 4.745 4.320 0.000 0.000 0.287 416 K C -0.913 175.713 176.600 0.043 0.000 1.089 416 K CA 0.454 56.773 56.287 0.055 0.000 0.909 416 K CB 0.236 32.759 32.500 0.037 0.000 1.123 416 K HN 0.490 nan 8.250 nan 0.000 0.473 417 E N 0.000 120.230 120.200 0.049 0.000 2.725 417 E HA 0.000 4.350 4.350 0.000 0.000 0.291 417 E CA 0.000 56.423 56.400 0.039 0.000 0.976 417 E CB 0.000 29.716 29.700 0.026 0.000 0.812 417 E HN 0.000 nan 8.360 nan 0.000 0.440