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 3a2c_1_F DATA FIRST_RESID 47 DATA SEQUENCE HVKSGLQIKK NAIIDDYKVT SQVLGLGING KVLQIFNKRT QEKFALKMLQ DATA SEQUENCE DCPKARREVE LHWRASQCPH IVRIVDVYEN LYAGRKCLLI VMECLDGGEL DATA SEQUENCE FSRIQDRGDQ AFTEREASEI MKSIGEAIQY LHSINIAHRD VKPENLLYTS DATA SEQUENCE KRPNAILKLT DFGFAKETTS XXXXXXXXXX XXYVAPEVLG PEKYDKSCDM DATA SEQUENCE WSLGVIMYIL LCGYPPFYSN HGLAISPGMK TRIRMGQYEF PNPEWSEVSE DATA SEQUENCE EVKMLIRNLL KTEPTQRMTI TEFMNHPWIM QSTKVPQTPL HTSRVLKED 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 47 H HA 0.000 nan 4.556 nan 0.000 0.296 47 H C 0.000 175.346 175.328 0.031 0.000 0.993 47 H CA 0.000 56.063 56.048 0.026 0.000 1.023 47 H CB 0.000 29.775 29.762 0.022 0.000 1.292 48 V N 2.169 122.126 119.914 0.072 0.000 2.394 48 V HA 0.598 4.718 4.120 -0.000 0.000 0.282 48 V C -0.645 175.455 176.094 0.011 0.000 1.031 48 V CA -0.587 61.777 62.300 0.107 0.000 0.881 48 V CB 1.268 33.193 31.823 0.170 0.000 0.982 48 V HN 0.511 nan 8.190 nan 0.000 0.451 49 K N 4.997 125.426 120.400 0.047 0.000 2.244 49 K HA 0.562 4.882 4.320 -0.000 0.000 0.260 49 K C -0.138 176.519 176.600 0.095 0.000 0.951 49 K CA -0.029 56.284 56.287 0.043 0.000 0.826 49 K CB 1.683 34.203 32.500 0.035 0.000 1.108 49 K HN 0.739 nan 8.250 nan 0.000 0.433 50 S N 2.735 118.501 115.700 0.111 0.000 2.563 50 S HA 0.318 4.788 4.470 -0.000 0.000 0.284 50 S C 0.453 175.231 174.600 0.297 0.000 1.331 50 S CA 0.066 58.361 58.200 0.159 0.000 1.047 50 S CB -0.096 63.196 63.200 0.152 0.000 0.859 50 S HN 0.776 nan 8.310 nan 0.000 0.514 51 G N 1.938 110.855 108.800 0.196 0.000 2.522 51 G HA2 0.499 4.459 3.960 -0.000 0.000 0.304 51 G HA3 0.499 4.459 3.960 -0.000 0.000 0.304 51 G C -0.660 174.157 174.900 -0.139 0.000 1.210 51 G CA -0.960 44.247 45.100 0.179 0.000 0.960 51 G HN 0.856 nan 8.290 nan 0.000 0.497 52 L N -0.040 120.857 121.223 -0.544 0.000 2.369 52 L HA 0.371 4.711 4.340 -0.000 0.000 0.279 52 L C 0.244 176.776 176.870 -0.564 0.000 1.108 52 L CA -0.242 53.955 54.840 -1.071 0.000 0.852 52 L CB 1.010 42.449 42.059 -1.034 0.000 1.169 52 L HN 0.441 nan 8.230 nan 0.000 0.452 53 Q N 5.127 124.609 119.800 -0.530 0.000 2.430 53 Q HA 0.419 4.759 4.340 -0.000 0.000 0.245 53 Q C -0.859 174.927 176.000 -0.358 0.000 1.021 53 Q CA -0.039 55.562 55.803 -0.336 0.000 0.867 53 Q CB 0.436 29.026 28.738 -0.245 0.000 1.210 53 Q HN 0.718 nan 8.270 nan 0.000 0.487 54 I N 4.140 124.532 120.570 -0.297 0.000 2.517 54 I HA 0.060 4.230 4.170 -0.000 0.000 0.285 54 I C 0.465 176.441 176.117 -0.236 0.000 1.106 54 I CA -0.019 61.117 61.300 -0.272 0.000 1.402 54 I CB 0.510 38.395 38.000 -0.191 0.000 1.399 54 I HN 0.391 nan 8.210 nan 0.000 0.535 55 K N 6.664 126.870 120.400 -0.324 0.000 2.295 55 K HA 0.169 4.489 4.320 -0.000 0.000 0.270 55 K C 0.596 177.137 176.600 -0.098 0.000 1.011 55 K CA -0.335 55.794 56.287 -0.264 0.000 0.953 55 K CB 1.084 33.282 32.500 -0.503 0.000 0.956 55 K HN 0.490 nan 8.250 nan 0.000 0.477 56 K N 1.356 121.745 120.400 -0.019 0.000 2.380 56 K HA -0.005 4.315 4.320 -0.000 0.000 0.198 56 K C 0.209 176.864 176.600 0.092 0.000 1.070 56 K CA 0.015 56.325 56.287 0.038 0.000 1.040 56 K CB 0.233 32.738 32.500 0.007 0.000 0.903 56 K HN 0.672 nan 8.250 nan 0.000 0.549 57 N N 0.878 119.648 118.700 0.117 0.000 2.371 57 N HA 0.067 4.807 4.740 -0.000 0.000 0.243 57 N C -0.433 175.180 175.510 0.171 0.000 1.287 57 N CA -0.223 52.902 53.050 0.125 0.000 0.911 57 N CB 0.499 39.053 38.487 0.113 0.000 1.142 57 N HN -0.064 nan 8.380 nan 0.000 0.451 58 A N 1.006 123.875 122.820 0.081 0.000 2.440 58 A HA 0.168 4.488 4.320 -0.000 0.000 0.251 58 A C 1.212 178.750 177.584 -0.077 0.000 1.089 58 A CA -0.623 51.425 52.037 0.017 0.000 0.779 58 A CB -0.469 18.536 19.000 0.007 0.000 1.022 58 A HN 0.922 nan 8.150 nan 0.000 0.492 59 I N 2.677 123.085 120.570 -0.269 0.000 2.546 59 I HA -0.167 4.003 4.170 -0.000 0.000 0.255 59 I C 1.810 177.805 176.117 -0.202 0.000 1.163 59 I CA 1.540 62.473 61.300 -0.611 0.000 1.457 59 I CB -0.014 37.499 38.000 -0.812 0.000 1.092 59 I HN 0.836 nan 8.210 nan 0.000 0.434 60 I N -1.288 119.223 120.570 -0.098 0.000 2.756 60 I HA -0.171 3.999 4.170 -0.000 0.000 0.262 60 I C 1.674 177.778 176.117 -0.022 0.000 1.225 60 I CA 1.240 62.526 61.300 -0.023 0.000 1.472 60 I CB -1.005 36.993 38.000 -0.003 0.000 1.094 60 I HN 0.052 nan 8.210 nan 0.000 0.454 61 D N 2.088 122.468 120.400 -0.034 0.000 2.092 61 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 61 D C 1.560 177.818 176.300 -0.070 0.000 0.994 61 D CA 2.009 55.991 54.000 -0.029 0.000 0.828 61 D CB -0.258 40.539 40.800 -0.004 0.000 0.963 61 D HN 0.553 nan 8.370 nan 0.000 0.450 62 D N -2.067 118.266 120.400 -0.112 0.000 2.327 62 D HA 0.041 4.681 4.640 -0.000 0.000 0.205 62 D C -0.226 175.731 176.300 -0.572 0.000 0.989 62 D CA 0.416 54.214 54.000 -0.336 0.000 0.873 62 D CB 0.252 40.837 40.800 -0.359 0.000 0.955 62 D HN 0.275 nan 8.370 nan 0.000 0.515 63 Y N -0.111 120.147 120.300 -0.071 0.000 2.470 63 Y HA 0.269 4.819 4.550 -0.000 0.000 0.341 63 Y C -0.047 175.851 175.900 -0.003 0.000 1.021 63 Y CA -1.435 56.644 58.100 -0.035 0.000 1.025 63 Y CB 1.629 40.034 38.460 -0.091 0.000 1.266 63 Y HN -0.412 nan 8.280 nan 0.000 0.448 64 K N 2.931 123.455 120.400 0.206 0.000 2.079 64 K HA 0.332 4.652 4.320 -0.000 0.000 0.255 64 K C -1.310 175.383 176.600 0.154 0.000 1.114 64 K CA 0.045 56.427 56.287 0.159 0.000 1.056 64 K CB -0.390 32.218 32.500 0.180 0.000 1.176 64 K HN 0.480 nan 8.250 nan 0.000 0.353 65 V N 3.804 123.777 119.914 0.099 0.000 2.427 65 V HA 0.201 4.321 4.120 -0.000 0.000 0.286 65 V C 0.563 176.694 176.094 0.062 0.000 1.034 65 V CA -0.817 61.520 62.300 0.063 0.000 0.893 65 V CB 1.333 33.165 31.823 0.015 0.000 0.982 65 V HN 0.818 nan 8.190 nan 0.000 0.452 66 T N 0.895 115.487 114.554 0.063 0.000 2.902 66 T HA 0.212 4.562 4.350 -0.000 0.000 0.280 66 T C 1.245 175.986 174.700 0.069 0.000 0.992 66 T CA 0.203 62.341 62.100 0.063 0.000 1.015 66 T CB 1.574 70.480 68.868 0.063 0.000 1.044 66 T HN 0.556 nan 8.240 nan 0.000 0.520 67 S N -0.378 115.366 115.700 0.074 0.000 2.481 67 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 67 S C 1.752 176.408 174.600 0.093 0.000 0.996 67 S CA 1.160 59.420 58.200 0.100 0.000 0.942 67 S CB -0.643 62.601 63.200 0.074 0.000 0.768 67 S HN 0.790 nan 8.310 nan 0.000 0.520 68 Q N 0.731 120.570 119.800 0.066 0.000 1.984 68 Q HA -0.087 4.253 4.340 -0.000 0.000 0.196 68 Q C 2.246 178.272 176.000 0.043 0.000 0.975 68 Q CA 2.110 57.945 55.803 0.054 0.000 0.827 68 Q CB -0.371 28.396 28.738 0.047 0.000 0.894 68 Q HN 0.548 nan 8.270 nan 0.000 0.438 69 V N -0.344 119.592 119.914 0.036 0.000 2.332 69 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 69 V C 2.404 178.491 176.094 -0.013 0.000 1.055 69 V CA 1.485 63.794 62.300 0.015 0.000 1.038 69 V CB -1.104 30.729 31.823 0.017 0.000 0.651 69 V HN 0.323 nan 8.190 nan 0.000 0.450 70 L N 2.338 123.555 121.223 -0.009 0.000 2.089 70 L HA -0.043 4.297 4.340 -0.000 0.000 0.213 70 L C 2.476 179.259 176.870 -0.144 0.000 1.079 70 L CA 2.273 57.065 54.840 -0.080 0.000 0.758 70 L CB -1.454 40.611 42.059 0.010 0.000 0.891 70 L HN 0.454 nan 8.230 nan 0.000 0.433 71 G N -1.521 107.273 108.800 -0.011 0.000 2.421 71 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 71 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 71 G C 1.579 176.468 174.900 -0.019 0.000 1.143 71 G CA 0.524 45.635 45.100 0.018 0.000 0.784 71 G HN 0.407 nan 8.290 nan 0.000 0.541 72 L N 0.902 122.115 121.223 -0.016 0.000 2.275 72 L HA 0.064 4.404 4.340 -0.000 0.000 0.215 72 L C 2.989 179.835 176.870 -0.041 0.000 1.119 72 L CA 0.567 55.398 54.840 -0.016 0.000 0.790 72 L CB -0.350 41.708 42.059 -0.003 0.000 0.919 72 L HN 0.321 nan 8.230 nan 0.000 0.443 73 G N 1.332 110.084 108.800 -0.080 0.000 2.414 73 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 73 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 73 G C 1.475 176.311 174.900 -0.107 0.000 1.188 73 G CA 0.733 45.773 45.100 -0.101 0.000 0.783 73 G HN 0.335 nan 8.290 nan 0.000 0.537 74 I N -0.068 120.410 120.570 -0.153 0.000 2.567 74 I HA -0.096 4.074 4.170 -0.000 0.000 0.257 74 I C 1.100 177.185 176.117 -0.053 0.000 1.184 74 I CA 1.108 62.339 61.300 -0.114 0.000 1.451 74 I CB -1.139 36.787 38.000 -0.123 0.000 1.089 74 I HN 0.073 nan 8.210 nan 0.000 0.441 75 N N 1.701 120.377 118.700 -0.040 0.000 2.434 75 N HA 0.086 4.826 4.740 -0.000 0.000 0.196 75 N C 1.496 176.999 175.510 -0.011 0.000 1.183 75 N CA 0.927 53.969 53.050 -0.014 0.000 0.849 75 N CB 0.619 39.104 38.487 -0.003 0.000 0.992 75 N HN 0.709 nan 8.380 nan 0.000 0.460 76 G N 1.038 109.825 108.800 -0.021 0.000 2.241 76 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 76 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 76 G C 0.365 175.261 174.900 -0.006 0.000 0.998 76 G CA 0.222 45.315 45.100 -0.012 0.000 0.621 76 G HN 0.380 nan 8.290 nan 0.000 0.519 77 K N 0.881 121.276 120.400 -0.008 0.000 2.380 77 K HA 0.489 4.809 4.320 -0.000 0.000 0.267 77 K C 0.210 176.805 176.600 -0.008 0.000 0.990 77 K CA 0.125 56.411 56.287 -0.003 0.000 0.946 77 K CB 0.822 33.320 32.500 -0.003 0.000 0.937 77 K HN 0.313 nan 8.250 nan 0.000 0.491 78 V N 5.921 125.835 119.914 0.001 0.000 2.417 78 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 78 V C -0.409 175.680 176.094 -0.010 0.000 1.024 78 V CA -0.749 61.549 62.300 -0.003 0.000 0.861 78 V CB 0.964 32.795 31.823 0.013 0.000 0.985 78 V HN 0.610 nan 8.190 nan 0.000 0.436 79 L N 4.060 125.268 121.223 -0.025 0.000 2.342 79 L HA 0.595 4.935 4.340 -0.000 0.000 0.271 79 L C -0.123 176.714 176.870 -0.055 0.000 1.008 79 L CA -0.504 54.318 54.840 -0.030 0.000 0.818 79 L CB 1.823 43.864 42.059 -0.031 0.000 1.296 79 L HN 0.561 nan 8.230 nan 0.000 0.427 80 Q N 3.661 123.422 119.800 -0.066 0.000 2.256 80 Q HA 0.615 4.955 4.340 -0.000 0.000 0.254 80 Q C -1.040 174.840 176.000 -0.200 0.000 0.916 80 Q CA -0.420 55.290 55.803 -0.155 0.000 0.932 80 Q CB 1.330 29.974 28.738 -0.156 0.000 1.207 80 Q HN 0.610 nan 8.270 nan 0.000 0.426 81 I N -0.596 119.803 120.570 -0.284 0.000 3.145 81 I HA 0.623 4.793 4.170 -0.000 0.000 0.313 81 I C -1.372 174.539 176.117 -0.345 0.000 1.122 81 I CA -1.284 59.908 61.300 -0.180 0.000 0.987 81 I CB 1.857 39.824 38.000 -0.054 0.000 1.236 81 I HN 0.419 nan 8.210 nan 0.000 0.453 82 F N 1.361 121.457 119.950 0.244 0.000 2.532 82 F HA 0.422 4.949 4.527 -0.000 0.000 0.321 82 F C 0.439 176.476 175.800 0.395 0.000 1.089 82 F CA -0.679 57.510 58.000 0.315 0.000 0.926 82 F CB 1.358 40.465 39.000 0.180 0.000 1.168 82 F HN 0.536 nan 8.300 nan 0.000 0.459 83 N N 2.043 121.115 118.700 0.619 0.000 2.374 83 N HA -0.002 4.738 4.740 -0.000 0.000 0.241 83 N C 0.473 176.072 175.510 0.149 0.000 1.262 83 N CA 0.473 53.659 53.050 0.228 0.000 0.880 83 N CB 0.847 39.499 38.487 0.274 0.000 1.105 83 N HN 0.672 nan 8.380 nan 0.000 0.438 84 K N 1.969 122.349 120.400 -0.033 0.000 2.308 84 K HA 0.180 4.500 4.320 -0.000 0.000 0.197 84 K C 1.771 178.368 176.600 -0.005 0.000 1.049 84 K CA -0.002 56.287 56.287 0.003 0.000 0.991 84 K CB 0.378 32.859 32.500 -0.031 0.000 0.836 84 K HN 0.422 nan 8.250 nan 0.000 0.500 85 R N 0.688 121.167 120.500 -0.035 0.000 2.082 85 R HA -0.007 4.333 4.340 -0.000 0.000 0.228 85 R C 0.811 177.129 176.300 0.029 0.000 1.140 85 R CA 1.182 57.275 56.100 -0.011 0.000 0.920 85 R CB -0.546 29.737 30.300 -0.027 0.000 0.828 85 R HN 0.084 nan 8.270 nan 0.000 0.430 86 T N 0.780 115.372 114.554 0.064 0.000 2.874 86 T HA 0.048 4.398 4.350 -0.000 0.000 0.281 86 T C 0.794 175.580 174.700 0.144 0.000 0.994 86 T CA -0.326 61.836 62.100 0.103 0.000 1.015 86 T CB 1.487 70.441 68.868 0.143 0.000 1.028 86 T HN 0.067 nan 8.240 nan 0.000 0.523 87 Q N 0.584 120.464 119.800 0.133 0.000 2.403 87 Q HA 0.099 4.439 4.340 -0.000 0.000 0.203 87 Q C 0.526 176.718 176.000 0.319 0.000 0.932 87 Q CA 0.179 56.080 55.803 0.164 0.000 0.945 87 Q CB -0.201 28.562 28.738 0.043 0.000 1.045 87 Q HN 0.712 nan 8.270 nan 0.000 0.511 88 E N 1.374 121.743 120.200 0.282 0.000 2.534 88 E HA -0.099 4.251 4.350 -0.000 0.000 0.264 88 E C -0.337 176.431 176.600 0.280 0.000 0.981 88 E CA -0.001 56.534 56.400 0.224 0.000 0.948 88 E CB 0.461 30.262 29.700 0.167 0.000 0.934 88 E HN 0.071 nan 8.360 nan 0.000 0.459 89 K N 3.735 124.124 120.400 -0.017 0.000 2.110 89 K HA 0.285 4.605 4.320 -0.000 0.000 0.263 89 K C -1.348 174.912 176.600 -0.566 0.000 0.975 89 K CA -0.254 55.870 56.287 -0.272 0.000 0.895 89 K CB 0.754 33.080 32.500 -0.290 0.000 1.060 89 K HN 0.360 nan 8.250 nan 0.000 0.448 90 F N -0.503 119.303 119.950 -0.240 0.000 2.692 90 F HA 0.596 5.123 4.527 -0.000 0.000 0.320 90 F C -0.476 175.203 175.800 -0.202 0.000 1.123 90 F CA -0.960 56.948 58.000 -0.154 0.000 0.961 90 F CB 1.925 40.853 39.000 -0.121 0.000 1.383 90 F HN 0.710 nan 8.300 nan 0.000 0.483 91 A N 1.220 124.078 122.820 0.063 0.000 2.350 91 A HA 0.805 5.125 4.320 -0.000 0.000 0.324 91 A C -2.013 175.552 177.584 -0.033 0.000 1.118 91 A CA -0.602 51.427 52.037 -0.013 0.000 0.783 91 A CB 1.448 20.449 19.000 0.003 0.000 1.236 91 A HN 0.671 nan 8.150 nan 0.000 0.457 92 L N 1.587 122.771 121.223 -0.064 0.000 2.325 92 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 92 L C -0.254 176.588 176.870 -0.048 0.000 1.004 92 L CA -0.194 54.595 54.840 -0.086 0.000 0.823 92 L CB 1.394 43.377 42.059 -0.127 0.000 1.236 92 L HN 0.698 nan 8.230 nan 0.000 0.415 93 K N 5.747 126.130 120.400 -0.029 0.000 2.292 93 K HA 0.628 4.948 4.320 -0.000 0.000 0.257 93 K C -1.403 175.180 176.600 -0.028 0.000 0.940 93 K CA -0.547 55.732 56.287 -0.013 0.000 0.811 93 K CB 1.279 33.796 32.500 0.028 0.000 1.120 93 K HN 0.719 nan 8.250 nan 0.000 0.428 94 M N 5.825 125.397 119.600 -0.046 0.000 2.181 94 M HA 0.384 4.864 4.480 -0.000 0.000 0.323 94 M C -1.100 175.169 176.300 -0.052 0.000 1.004 94 M CA -0.735 54.526 55.300 -0.066 0.000 0.941 94 M CB 1.355 33.882 32.600 -0.122 0.000 1.579 94 M HN 0.428 nan 8.290 nan 0.000 0.427 95 L N 2.152 123.353 121.223 -0.036 0.000 2.319 95 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 95 L C -0.191 176.664 176.870 -0.024 0.000 1.011 95 L CA -1.020 53.803 54.840 -0.028 0.000 0.818 95 L CB 1.994 44.043 42.059 -0.016 0.000 1.316 95 L HN 0.603 nan 8.230 nan 0.000 0.432 96 Q N 1.198 120.988 119.800 -0.017 0.000 2.295 96 Q HA 0.054 4.394 4.340 -0.000 0.000 0.259 96 Q C -0.726 175.274 176.000 0.000 0.000 0.976 96 Q CA -0.509 55.292 55.803 -0.003 0.000 0.923 96 Q CB 1.092 29.832 28.738 0.004 0.000 1.185 96 Q HN 0.332 nan 8.270 nan 0.000 0.410 97 D N 2.979 123.383 120.400 0.006 0.000 2.536 97 D HA -0.050 4.590 4.640 -0.000 0.000 0.260 97 D C -0.742 175.560 176.300 0.003 0.000 1.270 97 D CA 0.279 54.281 54.000 0.005 0.000 0.934 97 D CB -0.171 40.634 40.800 0.009 0.000 1.129 97 D HN 0.580 nan 8.370 nan 0.000 0.533 98 C N 2.544 121.844 119.300 -0.001 0.000 3.332 98 C HA 0.588 5.048 4.460 -0.000 0.000 0.329 98 C C -1.804 173.185 174.990 -0.002 0.000 1.434 98 C CA -1.405 57.612 59.018 -0.001 0.000 1.314 98 C CB 1.164 28.903 27.740 -0.002 0.000 1.664 98 C HN 0.273 nan 8.230 nan 0.000 0.457 99 P HA -0.116 nan 4.420 nan 0.000 0.215 99 P C 1.564 178.865 177.300 0.001 0.000 1.157 99 P CA 1.967 65.068 63.100 0.001 0.000 0.868 99 P CB 0.028 31.729 31.700 0.002 0.000 0.788 100 K N -0.286 120.112 120.400 -0.003 0.000 2.032 100 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 100 K C 2.062 178.657 176.600 -0.009 0.000 1.048 100 K CA 1.626 57.908 56.287 -0.008 0.000 0.927 100 K CB -0.745 31.742 32.500 -0.022 0.000 0.712 100 K HN -0.050 nan 8.250 nan 0.000 0.441 101 A N 1.511 124.324 122.820 -0.012 0.000 1.940 101 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 101 A C 2.037 179.625 177.584 0.007 0.000 1.176 101 A CA 1.393 53.426 52.037 -0.006 0.000 0.631 101 A CB -0.474 18.521 19.000 -0.008 0.000 0.814 101 A HN 0.238 nan 8.150 nan 0.000 0.446 102 R N -0.662 119.840 120.500 0.004 0.000 2.081 102 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 102 R C 2.345 178.658 176.300 0.022 0.000 1.131 102 R CA 1.541 57.644 56.100 0.006 0.000 0.960 102 R CB -0.685 29.614 30.300 0.000 0.000 0.856 102 R HN 0.705 nan 8.270 nan 0.000 0.436 103 R N 1.184 121.700 120.500 0.027 0.000 2.096 103 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 103 R C 2.074 178.417 176.300 0.071 0.000 1.127 103 R CA 1.752 57.879 56.100 0.045 0.000 0.968 103 R CB -0.099 30.224 30.300 0.038 0.000 0.861 103 R HN 0.310 nan 8.270 nan 0.000 0.440 104 E N -0.173 120.065 120.200 0.064 0.000 2.051 104 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 104 E C 1.814 178.493 176.600 0.132 0.000 0.991 104 E CA 1.579 58.042 56.400 0.105 0.000 0.799 104 E CB 0.078 29.822 29.700 0.073 0.000 0.748 104 E HN 0.214 nan 8.360 nan 0.000 0.449 105 V N 1.063 121.031 119.914 0.090 0.000 2.427 105 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 105 V C 2.392 178.553 176.094 0.112 0.000 1.051 105 V CA 2.033 64.382 62.300 0.081 0.000 1.048 105 V CB -0.485 31.351 31.823 0.020 0.000 0.666 105 V HN 0.307 nan 8.190 nan 0.000 0.456 106 E N 0.588 120.846 120.200 0.096 0.000 2.047 106 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 106 E C 2.044 178.741 176.600 0.162 0.000 0.987 106 E CA 1.494 57.967 56.400 0.123 0.000 0.799 106 E CB -0.392 29.354 29.700 0.077 0.000 0.752 106 E HN 0.532 nan 8.360 nan 0.000 0.449 107 L N -0.461 120.845 121.223 0.138 0.000 2.056 107 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 107 L C 2.674 179.577 176.870 0.056 0.000 1.078 107 L CA 1.675 56.604 54.840 0.148 0.000 0.749 107 L CB -0.634 41.551 42.059 0.209 0.000 0.901 107 L HN 0.357 nan 8.230 nan 0.000 0.433 108 H N -0.867 118.064 119.070 -0.231 0.000 2.389 108 H HA -0.254 4.302 4.556 -0.000 0.000 0.299 108 H C 2.231 177.359 175.328 -0.334 0.000 1.081 108 H CA 1.322 56.937 56.048 -0.721 0.000 1.345 108 H CB 0.019 29.419 29.762 -0.603 0.000 1.393 108 H HN 0.437 nan 8.280 nan 0.000 0.520 109 W N 2.217 123.439 121.300 -0.131 0.000 2.355 109 W HA -0.199 4.461 4.660 -0.000 0.000 0.309 109 W C 1.989 178.482 176.519 -0.044 0.000 1.206 109 W CA 1.245 58.514 57.345 -0.126 0.000 1.284 109 W CB -0.155 29.248 29.460 -0.094 0.000 1.145 109 W HN 0.243 nan 8.180 nan 0.000 0.502 110 R N 0.213 120.710 120.500 -0.006 0.000 2.083 110 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 110 R C 2.350 178.658 176.300 0.013 0.000 1.137 110 R CA 1.910 58.007 56.100 -0.005 0.000 0.951 110 R CB -1.047 29.316 30.300 0.104 0.000 0.851 110 R HN 0.154 nan 8.270 nan 0.000 0.434 111 A N 0.474 123.321 122.820 0.044 0.000 2.119 111 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 111 A C 2.031 179.618 177.584 0.006 0.000 1.153 111 A CA 0.928 53.083 52.037 0.197 0.000 0.692 111 A CB -0.098 19.038 19.000 0.227 0.000 0.799 111 A HN 0.198 nan 8.150 nan 0.000 0.458 112 S N -0.047 115.533 115.700 -0.199 0.000 2.447 112 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 112 S C 1.871 176.277 174.600 -0.324 0.000 1.006 112 S CA 1.126 59.154 58.200 -0.287 0.000 0.957 112 S CB -0.257 62.616 63.200 -0.546 0.000 0.773 112 S HN 0.712 nan 8.310 nan 0.000 0.507 113 Q N 0.107 119.701 119.800 -0.344 0.000 2.096 113 Q HA -0.168 4.172 4.340 -0.000 0.000 0.208 113 Q C 1.345 177.091 176.000 -0.423 0.000 0.993 113 Q CA 0.969 56.563 55.803 -0.350 0.000 0.862 113 Q CB -0.306 28.269 28.738 -0.271 0.000 0.915 113 Q HN 0.575 nan 8.270 nan 0.000 0.416 114 C N 2.638 121.596 119.300 -0.569 0.000 2.566 114 C HA 0.160 4.620 4.460 -0.000 0.000 0.393 114 C C -1.226 173.598 174.990 -0.277 0.000 1.309 114 C CA -1.782 56.913 59.018 -0.538 0.000 1.801 114 C CB 0.418 27.785 27.740 -0.623 0.000 2.493 114 C HN 0.332 nan 8.230 nan 0.000 0.575 115 P HA -0.026 nan 4.420 nan 0.000 0.242 115 P C 0.599 177.773 177.300 -0.210 0.000 1.197 115 P CA 1.187 64.143 63.100 -0.240 0.000 0.765 115 P CB -0.191 31.347 31.700 -0.270 0.000 0.936 116 H N -0.558 118.479 119.070 -0.056 0.000 2.533 116 H HA 0.301 4.857 4.556 -0.000 0.000 0.271 116 H C 0.944 176.268 175.328 -0.007 0.000 1.000 116 H CA -0.027 56.001 56.048 -0.034 0.000 1.149 116 H CB 0.101 29.844 29.762 -0.032 0.000 1.375 116 H HN 0.233 nan 8.280 nan 0.000 0.582 117 I N 0.363 120.995 120.570 0.104 0.000 2.603 117 I HA 0.115 4.285 4.170 -0.000 0.000 0.300 117 I C 0.184 176.385 176.117 0.140 0.000 1.017 117 I CA -1.039 60.356 61.300 0.158 0.000 1.098 117 I CB 3.048 41.175 38.000 0.213 0.000 1.279 117 I HN -0.229 nan 8.210 nan 0.000 0.437 118 V N 5.939 125.983 119.914 0.216 0.000 2.655 118 V HA 0.128 4.248 4.120 -0.000 0.000 0.300 118 V C 0.432 176.626 176.094 0.165 0.000 1.044 118 V CA 0.014 62.426 62.300 0.187 0.000 1.095 118 V CB 0.991 32.947 31.823 0.222 0.000 0.952 118 V HN 0.731 nan 8.190 nan 0.000 0.485 119 R N 5.694 126.228 120.500 0.058 0.000 2.298 119 R HA 0.415 4.755 4.340 -0.000 0.000 0.310 119 R C -0.376 175.903 176.300 -0.035 0.000 1.068 119 R CA -0.405 55.682 56.100 -0.022 0.000 0.957 119 R CB 0.510 30.804 30.300 -0.010 0.000 1.003 119 R HN 0.770 nan 8.270 nan 0.000 0.454 120 I N 5.440 125.926 120.570 -0.141 0.000 2.352 120 I HA -0.003 4.167 4.170 -0.000 0.000 0.290 120 I C 1.031 177.224 176.117 0.126 0.000 1.036 120 I CA -0.308 60.964 61.300 -0.046 0.000 1.336 120 I CB 1.651 39.623 38.000 -0.046 0.000 1.407 120 I HN 0.589 nan 8.210 nan 0.000 0.497 121 V N 4.947 124.931 119.914 0.117 0.000 2.426 121 V HA 0.046 4.166 4.120 -0.000 0.000 0.242 121 V C 0.410 176.555 176.094 0.086 0.000 1.036 121 V CA 1.379 63.757 62.300 0.130 0.000 1.044 121 V CB -0.261 31.621 31.823 0.098 0.000 0.688 121 V HN 0.746 nan 8.190 nan 0.000 0.462 122 D N -1.708 118.699 120.400 0.011 0.000 2.609 122 D HA 0.479 5.119 4.640 -0.000 0.000 0.239 122 D C -1.474 174.729 176.300 -0.162 0.000 1.229 122 D CA -0.134 53.791 54.000 -0.126 0.000 0.808 122 D CB 3.306 44.006 40.800 -0.166 0.000 1.448 122 D HN -0.088 nan 8.370 nan 0.000 0.433 123 V N 1.757 121.482 119.914 -0.314 0.000 2.540 123 V HA 0.392 4.512 4.120 -0.000 0.000 0.302 123 V C -1.043 174.824 176.094 -0.378 0.000 1.035 123 V CA -0.665 61.496 62.300 -0.231 0.000 0.873 123 V CB 1.191 32.892 31.823 -0.203 0.000 0.992 123 V HN 0.407 nan 8.190 nan 0.000 0.428 124 Y N 1.784 122.041 120.300 -0.072 0.000 2.387 124 Y HA 0.515 5.065 4.550 -0.000 0.000 0.336 124 Y C 0.426 176.300 175.900 -0.045 0.000 1.067 124 Y CA -0.712 57.358 58.100 -0.050 0.000 1.114 124 Y CB 1.588 40.032 38.460 -0.028 0.000 1.208 124 Y HN 0.623 nan 8.280 nan 0.000 0.458 125 E N 3.409 123.665 120.200 0.094 0.000 2.102 125 E HA 0.333 4.683 4.350 -0.000 0.000 0.263 125 E C -1.315 175.337 176.600 0.087 0.000 0.894 125 E CA -0.228 56.209 56.400 0.063 0.000 0.746 125 E CB 0.331 30.039 29.700 0.013 0.000 1.129 125 E HN 0.838 nan 8.360 nan 0.000 0.416 126 N N 2.847 121.601 118.700 0.090 0.000 2.545 126 N HA 0.388 5.128 4.740 -0.000 0.000 0.289 126 N C -1.395 174.162 175.510 0.077 0.000 1.279 126 N CA -0.906 52.195 53.050 0.084 0.000 0.824 126 N CB 1.081 39.617 38.487 0.083 0.000 1.395 126 N HN 0.237 nan 8.380 nan 0.000 0.526 127 L N 1.723 122.990 121.223 0.074 0.000 2.289 127 L HA 0.407 4.747 4.340 -0.000 0.000 0.285 127 L C -0.942 176.005 176.870 0.129 0.000 1.049 127 L CA -0.258 54.628 54.840 0.077 0.000 0.804 127 L CB -0.060 42.021 42.059 0.037 0.000 1.195 127 L HN 0.549 nan 8.230 nan 0.000 0.428 128 Y N 2.482 122.782 120.300 0.000 0.000 2.457 128 Y HA 0.550 5.100 4.550 -0.000 0.000 0.343 128 Y C 0.605 176.505 175.900 -0.001 0.000 0.994 128 Y CA -0.702 57.397 58.100 -0.002 0.000 1.031 128 Y CB 1.770 40.227 38.460 -0.005 0.000 1.246 128 Y HN 0.754 nan 8.280 nan 0.000 0.449 129 A N 3.752 126.236 122.820 -0.559 0.000 2.511 129 A HA -0.048 4.272 4.320 -0.000 0.000 0.297 129 A C 1.724 179.263 177.584 -0.074 0.000 1.476 129 A CA 1.884 53.742 52.037 -0.298 0.000 0.757 129 A CB -2.192 16.739 19.000 -0.114 0.000 1.072 129 A HN 2.549 nan 8.150 nan 0.000 0.413 130 G N -0.882 107.876 108.800 -0.070 0.000 2.562 130 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.241 130 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.241 130 G C 0.423 175.331 174.900 0.015 0.000 1.120 130 G CA 1.151 46.238 45.100 -0.022 0.000 0.673 130 G HN 1.798 nan 8.290 nan 0.000 0.519 131 R N 1.010 121.537 120.500 0.045 0.000 2.531 131 R HA 0.568 4.908 4.340 -0.000 0.000 0.273 131 R C 0.115 176.457 176.300 0.071 0.000 1.070 131 R CA -0.319 55.816 56.100 0.057 0.000 1.112 131 R CB 0.849 31.190 30.300 0.068 0.000 1.049 131 R HN 0.416 nan 8.270 nan 0.000 0.508 132 K N 1.322 121.752 120.400 0.050 0.000 2.227 132 K HA 0.288 4.608 4.320 -0.000 0.000 0.280 132 K C -0.867 175.759 176.600 0.044 0.000 1.041 132 K CA -0.505 55.810 56.287 0.047 0.000 0.905 132 K CB 0.535 33.053 32.500 0.029 0.000 1.068 132 K HN 0.882 nan 8.250 nan 0.000 0.470 133 C N 2.393 121.722 119.300 0.048 0.000 3.086 133 C HA 0.546 5.006 4.460 -0.000 0.000 0.311 133 C C -1.118 173.888 174.990 0.026 0.000 1.260 133 C CA -1.525 57.510 59.018 0.028 0.000 1.426 133 C CB 0.311 28.061 27.740 0.017 0.000 1.826 133 C HN 0.563 nan 8.230 nan 0.000 0.474 134 L N 2.300 123.531 121.223 0.013 0.000 2.319 134 L HA 0.548 4.888 4.340 -0.000 0.000 0.280 134 L C -0.201 176.679 176.870 0.017 0.000 1.099 134 L CA -0.149 54.700 54.840 0.016 0.000 0.828 134 L CB 0.772 42.832 42.059 0.002 0.000 1.150 134 L HN 0.614 nan 8.230 nan 0.000 0.442 135 L N 5.694 126.949 121.223 0.053 0.000 2.316 135 L HA 0.490 4.830 4.340 -0.000 0.000 0.280 135 L C -0.077 176.837 176.870 0.072 0.000 1.006 135 L CA -0.051 54.815 54.840 0.042 0.000 0.836 135 L CB 1.239 43.317 42.059 0.032 0.000 1.221 135 L HN 0.366 nan 8.230 nan 0.000 0.418 136 I N 3.986 124.568 120.570 0.019 0.000 2.321 136 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 136 I C -0.360 175.747 176.117 -0.017 0.000 0.998 136 I CA -0.795 60.511 61.300 0.009 0.000 1.227 136 I CB 1.604 39.611 38.000 0.012 0.000 1.368 136 I HN 0.133 nan 8.210 nan 0.000 0.466 137 V N 7.464 127.359 119.914 -0.031 0.000 2.370 137 V HA 0.447 4.567 4.120 -0.000 0.000 0.283 137 V C 0.114 176.202 176.094 -0.010 0.000 1.023 137 V CA -0.387 61.850 62.300 -0.105 0.000 0.857 137 V CB 1.335 32.988 31.823 -0.283 0.000 0.985 137 V HN 0.680 nan 8.190 nan 0.000 0.443 138 M N 3.113 122.745 119.600 0.055 0.000 2.664 138 M HA 0.440 4.920 4.480 -0.000 0.000 0.314 138 M C 0.228 176.666 176.300 0.230 0.000 1.200 138 M CA -0.546 54.822 55.300 0.114 0.000 0.916 138 M CB 1.767 34.422 32.600 0.091 0.000 1.717 138 M HN 0.797 nan 8.290 nan 0.000 0.470 139 E N 0.758 121.076 120.200 0.196 0.000 2.608 139 E HA -0.060 4.290 4.350 -0.000 0.000 0.259 139 E C -0.911 175.698 176.600 0.015 0.000 0.951 139 E CA -0.192 56.265 56.400 0.095 0.000 0.945 139 E CB 0.634 30.363 29.700 0.048 0.000 0.916 139 E HN 0.684 nan 8.360 nan 0.000 0.477 140 C N 6.567 125.807 119.300 -0.100 0.000 2.464 140 C HA 0.269 4.729 4.460 -0.000 0.000 0.370 140 C C 0.264 175.226 174.990 -0.047 0.000 1.267 140 C CA -0.609 58.361 59.018 -0.079 0.000 1.781 140 C CB -1.534 26.113 27.740 -0.155 0.000 2.431 140 C HN 0.697 nan 8.230 nan 0.000 0.556 141 L N 6.912 128.132 121.223 -0.006 0.000 2.295 141 L HA 0.276 4.616 4.340 -0.000 0.000 0.288 141 L C 0.910 177.791 176.870 0.019 0.000 1.079 141 L CA 0.185 55.033 54.840 0.013 0.000 0.830 141 L CB 0.421 42.495 42.059 0.025 0.000 1.200 141 L HN 0.680 nan 8.230 nan 0.000 0.438 142 D N 1.990 122.403 120.400 0.022 0.000 2.407 142 D HA 0.064 4.704 4.640 -0.000 0.000 0.208 142 D C 1.696 178.022 176.300 0.042 0.000 1.083 142 D CA 0.306 54.319 54.000 0.022 0.000 0.844 142 D CB 0.837 41.640 40.800 0.005 0.000 0.967 142 D HN 0.605 nan 8.370 nan 0.000 0.506 143 G N -0.393 108.450 108.800 0.073 0.000 3.088 143 G HA2 0.422 4.382 3.960 -0.000 0.000 0.212 143 G HA3 0.422 4.382 3.960 -0.000 0.000 0.212 143 G C 0.862 175.830 174.900 0.113 0.000 1.173 143 G CA 0.367 45.517 45.100 0.085 0.000 0.779 143 G HN 0.491 nan 8.290 nan 0.000 0.540 144 G N -0.311 108.549 108.800 0.100 0.000 2.710 144 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.668 144 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.668 144 G C -0.431 174.529 174.900 0.101 0.000 1.320 144 G CA -0.703 44.451 45.100 0.090 0.000 0.860 144 G HN 0.386 nan 8.290 nan 0.000 0.538 145 E N -0.249 119.991 120.200 0.066 0.000 2.383 145 E HA 0.299 4.649 4.350 -0.000 0.000 0.264 145 E C 1.642 178.253 176.600 0.018 0.000 1.050 145 E CA -0.230 56.182 56.400 0.020 0.000 0.896 145 E CB 1.267 30.989 29.700 0.036 0.000 0.982 145 E HN 0.672 nan 8.360 nan 0.000 0.424 146 L N 3.070 124.205 121.223 -0.147 0.000 2.011 146 L HA -0.286 4.054 4.340 -0.000 0.000 0.225 146 L C 1.508 178.266 176.870 -0.187 0.000 1.084 146 L CA 1.993 56.688 54.840 -0.243 0.000 0.791 146 L CB -0.500 41.199 42.059 -0.601 0.000 0.898 146 L HN 0.669 nan 8.230 nan 0.000 0.440 147 F N -1.376 118.575 119.950 0.002 0.000 2.615 147 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 147 F C 2.354 178.134 175.800 -0.033 0.000 1.124 147 F CA 0.598 58.570 58.000 -0.046 0.000 1.451 147 F CB -0.249 38.727 39.000 -0.040 0.000 1.103 147 F HN 0.061 nan 8.300 nan 0.000 0.569 148 S N 0.067 115.858 115.700 0.152 0.000 2.345 148 S HA -0.126 4.344 4.470 -0.000 0.000 0.220 148 S C 2.156 176.791 174.600 0.058 0.000 1.031 148 S CA 0.705 58.962 58.200 0.096 0.000 0.996 148 S CB -0.198 63.050 63.200 0.082 0.000 0.882 148 S HN 0.234 nan 8.310 nan 0.000 0.445 149 R N 1.023 121.558 120.500 0.058 0.000 2.094 149 R HA -0.071 4.269 4.340 -0.000 0.000 0.239 149 R C 2.241 178.524 176.300 -0.030 0.000 1.137 149 R CA 1.404 57.504 56.100 -0.001 0.000 0.943 149 R CB -1.101 29.177 30.300 -0.036 0.000 0.850 149 R HN 0.445 nan 8.270 nan 0.000 0.433 150 I N 1.338 121.881 120.570 -0.044 0.000 2.208 150 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 150 I C 2.763 178.840 176.117 -0.066 0.000 1.097 150 I CA 1.756 62.978 61.300 -0.130 0.000 1.363 150 I CB -0.432 37.374 38.000 -0.323 0.000 1.051 150 I HN 0.314 nan 8.210 nan 0.000 0.413 151 Q N 0.378 120.170 119.800 -0.013 0.000 2.137 151 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 151 Q C 0.170 176.170 176.000 0.001 0.000 0.960 151 Q CA 1.093 56.895 55.803 -0.002 0.000 0.847 151 Q CB -0.071 28.679 28.738 0.021 0.000 0.915 151 Q HN 0.352 nan 8.270 nan 0.000 0.448 152 D N 1.344 121.746 120.400 0.003 0.000 2.524 152 D HA 0.141 4.781 4.640 -0.000 0.000 0.222 152 D C 0.149 176.445 176.300 -0.007 0.000 1.142 152 D CA -0.011 53.990 54.000 0.001 0.000 0.973 152 D CB 0.902 41.705 40.800 0.006 0.000 1.025 152 D HN 0.551 nan 8.370 nan 0.000 0.519 153 R N -0.409 120.088 120.500 -0.005 0.000 2.320 153 R HA 0.136 4.475 4.340 -0.000 0.000 0.218 153 R C 0.801 177.102 176.300 0.001 0.000 0.694 153 R CA -0.416 55.681 56.100 -0.006 0.000 0.936 153 R CB -0.529 29.767 30.300 -0.007 0.000 1.574 153 R HN 0.148 nan 8.270 nan 0.000 0.463 154 G N 1.100 109.901 108.800 0.003 0.000 2.771 154 G HA2 0.107 4.067 3.960 -0.000 0.000 0.242 154 G HA3 0.107 4.067 3.960 -0.000 0.000 0.242 154 G C -0.481 174.418 174.900 -0.001 0.000 1.233 154 G CA 0.247 45.349 45.100 0.003 0.000 0.858 154 G HN 0.425 nan 8.290 nan 0.000 0.591 155 D N -0.478 119.921 120.400 -0.003 0.000 2.690 155 D HA 0.223 4.863 4.640 -0.000 0.000 0.236 155 D C 0.225 176.523 176.300 -0.003 0.000 1.218 155 D CA -0.205 53.792 54.000 -0.004 0.000 0.829 155 D CB 0.420 41.214 40.800 -0.009 0.000 1.009 155 D HN 0.086 nan 8.370 nan 0.000 0.482 156 Q N 1.440 121.243 119.800 0.004 0.000 2.300 156 Q HA 0.380 4.720 4.340 -0.000 0.000 0.262 156 Q C -0.016 176.002 176.000 0.031 0.000 1.109 156 Q CA -0.192 55.617 55.803 0.010 0.000 0.905 156 Q CB 0.454 29.199 28.738 0.012 0.000 1.280 156 Q HN 0.423 nan 8.270 nan 0.000 0.426 157 A N 3.030 125.861 122.820 0.018 0.000 2.520 157 A HA 0.129 4.449 4.320 -0.000 0.000 0.235 157 A C -0.428 177.221 177.584 0.109 0.000 1.065 157 A CA -0.223 51.836 52.037 0.037 0.000 0.764 157 A CB 0.076 19.067 19.000 -0.014 0.000 1.002 157 A HN 0.647 nan 8.150 nan 0.000 0.502 158 F N 2.063 121.991 119.950 -0.036 0.000 2.412 158 F HA 0.477 5.004 4.527 -0.000 0.000 0.348 158 F C 1.045 176.823 175.800 -0.036 0.000 1.102 158 F CA 0.410 58.396 58.000 -0.024 0.000 1.196 158 F CB 1.079 40.077 39.000 -0.004 0.000 1.144 158 F HN 0.710 nan 8.300 nan 0.000 0.541 159 T N 1.264 115.530 114.554 -0.479 0.000 2.940 159 T HA 0.264 4.614 4.350 -0.000 0.000 0.288 159 T C 0.860 175.261 174.700 -0.497 0.000 1.033 159 T CA -0.628 61.251 62.100 -0.368 0.000 1.033 159 T CB 1.498 70.222 68.868 -0.240 0.000 1.079 159 T HN 0.790 nan 8.240 nan 0.000 0.496 160 E N 0.434 120.490 120.200 -0.239 0.000 2.171 160 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 160 E C 2.114 178.621 176.600 -0.156 0.000 0.997 160 E CA 1.211 57.552 56.400 -0.098 0.000 0.810 160 E CB 0.003 29.729 29.700 0.043 0.000 0.738 160 E HN 0.692 nan 8.360 nan 0.000 0.467 161 R N 0.560 120.916 120.500 -0.241 0.000 2.092 161 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 161 R C 1.977 178.074 176.300 -0.338 0.000 1.119 161 R CA 1.710 57.634 56.100 -0.293 0.000 0.970 161 R CB 0.039 30.205 30.300 -0.223 0.000 0.864 161 R HN 0.210 nan 8.270 nan 0.000 0.440 162 E N 0.004 119.954 120.200 -0.415 0.000 2.150 162 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 162 E C 1.946 178.353 176.600 -0.322 0.000 0.985 162 E CA 0.955 57.111 56.400 -0.407 0.000 0.814 162 E CB -0.112 29.228 29.700 -0.600 0.000 0.752 162 E HN 0.482 nan 8.360 nan 0.000 0.466 163 A N 1.348 123.918 122.820 -0.418 0.000 1.851 163 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 163 A C 2.340 179.931 177.584 0.012 0.000 1.195 163 A CA 1.917 53.986 52.037 0.053 0.000 0.622 163 A CB -0.858 18.277 19.000 0.224 0.000 0.831 163 A HN 0.236 nan 8.150 nan 0.000 0.444 164 S N -0.535 114.918 115.700 -0.412 0.000 2.374 164 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 164 S C 1.903 176.242 174.600 -0.435 0.000 1.037 164 S CA 1.966 59.580 58.200 -0.976 0.000 1.024 164 S CB -0.395 61.846 63.200 -1.598 0.000 0.861 164 S HN 0.647 nan 8.310 nan 0.000 0.456 165 E N 0.481 120.507 120.200 -0.291 0.000 2.051 165 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 165 E C 2.100 178.652 176.600 -0.081 0.000 0.991 165 E CA 1.538 57.839 56.400 -0.166 0.000 0.799 165 E CB -0.259 29.370 29.700 -0.120 0.000 0.748 165 E HN 0.550 nan 8.360 nan 0.000 0.449 166 I N 0.616 121.178 120.570 -0.013 0.000 2.208 166 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 166 I C 2.280 178.408 176.117 0.018 0.000 1.097 166 I CA 0.831 62.150 61.300 0.032 0.000 1.363 166 I CB -0.202 37.882 38.000 0.141 0.000 1.051 166 I HN 0.219 nan 8.210 nan 0.000 0.413 167 M N 0.254 119.905 119.600 0.085 0.000 2.296 167 M HA -0.164 4.316 4.480 -0.000 0.000 0.265 167 M C 2.205 178.615 176.300 0.183 0.000 1.064 167 M CA 1.443 56.861 55.300 0.197 0.000 1.109 167 M CB -1.052 31.788 32.600 0.400 0.000 1.396 167 M HN 0.187 nan 8.290 nan 0.000 0.430 168 K N 0.341 120.763 120.400 0.036 0.000 2.148 168 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 168 K C 1.881 178.477 176.600 -0.006 0.000 1.050 168 K CA 1.724 58.023 56.287 0.021 0.000 0.942 168 K CB 0.180 32.640 32.500 -0.068 0.000 0.724 168 K HN 0.356 nan 8.250 nan 0.000 0.446 169 S N -0.092 115.535 115.700 -0.121 0.000 2.470 169 S HA 0.034 4.504 4.470 -0.000 0.000 0.222 169 S C 1.924 176.291 174.600 -0.388 0.000 1.024 169 S CA 0.169 58.136 58.200 -0.389 0.000 0.931 169 S CB -0.291 62.569 63.200 -0.565 0.000 0.791 169 S HN 0.238 nan 8.310 nan 0.000 0.513 170 I N 2.658 123.110 120.570 -0.197 0.000 2.179 170 I HA -0.079 4.091 4.170 -0.000 0.000 0.242 170 I C 2.862 178.922 176.117 -0.095 0.000 1.088 170 I CA 1.397 62.605 61.300 -0.153 0.000 1.357 170 I CB -0.896 37.032 38.000 -0.118 0.000 1.051 170 I HN 0.473 nan 8.210 nan 0.000 0.409 171 G N -0.147 108.658 108.800 0.008 0.000 2.422 171 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 171 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 171 G C 1.520 176.462 174.900 0.070 0.000 1.140 171 G CA 0.535 45.661 45.100 0.044 0.000 0.775 171 G HN 0.363 nan 8.290 nan 0.000 0.545 172 E N 0.303 120.556 120.200 0.089 0.000 2.058 172 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 172 E C 2.883 179.579 176.600 0.161 0.000 0.997 172 E CA 1.100 57.588 56.400 0.146 0.000 0.801 172 E CB -0.201 29.633 29.700 0.223 0.000 0.746 172 E HN 0.378 nan 8.360 nan 0.000 0.450 173 A N 0.832 123.727 122.820 0.125 0.000 1.908 173 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 173 A C 2.061 179.688 177.584 0.071 0.000 1.181 173 A CA 1.255 53.371 52.037 0.132 0.000 0.627 173 A CB -0.455 18.587 19.000 0.071 0.000 0.818 173 A HN 0.203 nan 8.150 nan 0.000 0.445 174 I N -0.307 120.225 120.570 -0.064 0.000 2.439 174 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 174 I C 2.542 178.485 176.117 -0.289 0.000 1.139 174 I CA 1.512 62.666 61.300 -0.242 0.000 1.438 174 I CB -1.436 36.348 38.000 -0.361 0.000 1.085 174 I HN 0.559 nan 8.210 nan 0.000 0.427 175 Q N 0.135 119.880 119.800 -0.092 0.000 2.124 175 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 175 Q C 2.393 178.433 176.000 0.066 0.000 0.977 175 Q CA 1.743 57.546 55.803 0.000 0.000 0.850 175 Q CB -0.217 28.576 28.738 0.092 0.000 0.901 175 Q HN 0.485 nan 8.270 nan 0.000 0.429 176 Y N 0.705 121.019 120.300 0.024 0.000 2.163 176 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 176 Y C 1.799 177.749 175.900 0.084 0.000 1.136 176 Y CA 1.532 59.666 58.100 0.056 0.000 1.147 176 Y CB -0.237 38.257 38.460 0.057 0.000 0.987 176 Y HN 0.087 nan 8.280 nan 0.000 0.509 177 L N -0.879 120.380 121.223 0.060 0.000 2.017 177 L HA -0.298 4.042 4.340 -0.000 0.000 0.208 177 L C 2.407 179.344 176.870 0.112 0.000 1.073 177 L CA 1.943 56.830 54.840 0.080 0.000 0.745 177 L CB -0.782 41.394 42.059 0.195 0.000 0.894 177 L HN 0.372 nan 8.230 nan 0.000 0.432 178 H N -1.126 117.937 119.070 -0.012 0.000 2.428 178 H HA -0.105 4.451 4.556 -0.000 0.000 0.296 178 H C 2.517 177.817 175.328 -0.046 0.000 1.062 178 H CA 0.981 57.023 56.048 -0.010 0.000 1.350 178 H CB 0.125 29.899 29.762 0.020 0.000 1.403 178 H HN 0.417 nan 8.280 nan 0.000 0.533 179 S N 1.438 117.156 115.700 0.031 0.000 2.469 179 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 179 S C 1.661 176.200 174.600 -0.103 0.000 0.998 179 S CA 1.158 59.334 58.200 -0.041 0.000 0.957 179 S CB -0.627 62.532 63.200 -0.069 0.000 0.764 179 S HN 0.601 nan 8.310 nan 0.000 0.514 180 I N -2.739 117.735 120.570 -0.160 0.000 3.936 180 I HA 0.476 4.646 4.170 -0.000 0.000 0.330 180 I C -0.210 175.885 176.117 -0.036 0.000 1.509 180 I CA -0.701 60.524 61.300 -0.125 0.000 1.126 180 I CB -1.007 36.862 38.000 -0.218 0.000 1.115 180 I HN 0.060 nan 8.210 nan 0.000 0.424 181 N N 1.769 120.467 118.700 -0.002 0.000 2.783 181 N HA -0.108 4.632 4.740 -0.000 0.000 0.247 181 N C -0.678 174.856 175.510 0.040 0.000 1.089 181 N CA 0.371 53.429 53.050 0.012 0.000 0.690 181 N CB -0.901 37.588 38.487 0.003 0.000 0.991 181 N HN 0.511 nan 8.380 nan 0.000 0.552 182 I N 0.299 120.920 120.570 0.086 0.000 2.433 182 I HA 0.612 4.782 4.170 -0.000 0.000 0.292 182 I C 0.261 176.489 176.117 0.185 0.000 1.001 182 I CA -0.884 60.496 61.300 0.134 0.000 1.119 182 I CB 1.798 39.913 38.000 0.192 0.000 1.289 182 I HN 0.077 nan 8.210 nan 0.000 0.438 183 A N 4.634 127.531 122.820 0.128 0.000 2.276 183 A HA 0.291 4.611 4.320 -0.000 0.000 0.316 183 A C 0.704 178.371 177.584 0.139 0.000 1.229 183 A CA -0.420 51.710 52.037 0.154 0.000 0.851 183 A CB 0.341 19.372 19.000 0.050 0.000 1.165 183 A HN 0.917 nan 8.150 nan 0.000 0.513 184 H N 2.520 121.616 119.070 0.045 0.000 2.326 184 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 184 H C 0.548 175.851 175.328 -0.041 0.000 1.081 184 H CA 2.027 58.005 56.048 -0.117 0.000 1.334 184 H CB 0.060 29.679 29.762 -0.238 0.000 1.385 184 H HN 0.903 nan 8.280 nan 0.000 0.504 185 R N -0.205 120.378 120.500 0.139 0.000 3.994 185 R HA -0.197 4.142 4.340 -0.000 0.000 0.403 185 R C -0.496 175.826 176.300 0.036 0.000 1.126 185 R CA 1.157 57.294 56.100 0.063 0.000 1.143 185 R CB -1.686 28.625 30.300 0.018 0.000 1.695 185 R HN 0.390 nan 8.270 nan 0.000 0.555 186 D N -0.170 120.365 120.400 0.225 0.000 2.914 186 D HA 0.130 4.770 4.640 -0.000 0.000 0.349 186 D C -0.710 175.783 176.300 0.322 0.000 1.540 186 D CA -0.129 53.999 54.000 0.214 0.000 0.778 186 D CB 0.809 41.786 40.800 0.294 0.000 1.213 186 D HN -0.023 nan 8.370 nan 0.000 0.451 187 V N 2.690 122.735 119.914 0.218 0.000 2.359 187 V HA 0.184 4.304 4.120 -0.000 0.000 0.248 187 V C 0.210 176.309 176.094 0.008 0.000 1.091 187 V CA 0.402 62.665 62.300 -0.061 0.000 1.103 187 V CB -0.487 31.238 31.823 -0.163 0.000 1.176 187 V HN 0.145 nan 8.190 nan 0.000 0.488 188 K N 5.034 125.451 120.400 0.029 0.000 2.409 188 K HA 0.653 4.973 4.320 -0.000 0.000 0.252 188 K C -2.370 174.256 176.600 0.043 0.000 1.036 188 K CA -2.065 54.259 56.287 0.061 0.000 0.871 188 K CB 0.423 32.981 32.500 0.095 0.000 1.374 188 K HN -0.081 nan 8.250 nan 0.000 0.459 189 P HA -0.185 nan 4.420 nan 0.000 0.217 189 P C 0.073 177.395 177.300 0.038 0.000 1.148 189 P CA 1.324 64.474 63.100 0.084 0.000 0.828 189 P CB 0.128 32.062 31.700 0.390 0.000 0.783 190 E N -1.062 119.183 120.200 0.075 0.000 2.338 190 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 190 E C 0.821 177.442 176.600 0.035 0.000 1.007 190 E CA 0.766 57.203 56.400 0.062 0.000 0.849 190 E CB -0.735 29.014 29.700 0.081 0.000 0.774 190 E HN 0.295 nan 8.360 nan 0.000 0.506 191 N N 0.048 118.758 118.700 0.016 0.000 2.275 191 N HA 0.173 4.913 4.740 -0.000 0.000 0.236 191 N C -0.841 174.627 175.510 -0.070 0.000 1.154 191 N CA 0.064 53.116 53.050 0.003 0.000 0.866 191 N CB 0.739 39.254 38.487 0.046 0.000 1.093 191 N HN 0.093 nan 8.380 nan 0.000 0.515 192 L N 1.464 122.620 121.223 -0.112 0.000 2.377 192 L HA 0.511 4.851 4.340 -0.000 0.000 0.270 192 L C -0.740 175.999 176.870 -0.219 0.000 0.991 192 L CA -0.343 54.383 54.840 -0.190 0.000 0.851 192 L CB 1.396 43.301 42.059 -0.257 0.000 1.218 192 L HN -0.229 nan 8.230 nan 0.000 0.420 193 L N 1.650 122.759 121.223 -0.190 0.000 2.341 193 L HA 0.559 4.899 4.340 -0.000 0.000 0.267 193 L C -0.956 175.789 176.870 -0.208 0.000 1.009 193 L CA -1.028 53.722 54.840 -0.151 0.000 0.819 193 L CB 1.898 43.936 42.059 -0.035 0.000 1.323 193 L HN 0.276 nan 8.230 nan 0.000 0.425 194 Y N 0.142 120.426 120.300 -0.026 0.000 2.299 194 Y HA 0.086 4.636 4.550 -0.000 0.000 0.326 194 Y C 1.795 177.690 175.900 -0.008 0.000 1.164 194 Y CA 0.073 58.162 58.100 -0.017 0.000 1.234 194 Y CB 1.601 40.047 38.460 -0.022 0.000 1.219 194 Y HN 0.763 nan 8.280 nan 0.000 0.497 195 T N -1.452 113.203 114.554 0.168 0.000 2.622 195 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 195 T C 0.671 175.414 174.700 0.072 0.000 1.047 195 T CA 1.366 63.517 62.100 0.086 0.000 1.159 195 T CB -0.469 68.438 68.868 0.065 0.000 0.863 195 T HN 0.551 nan 8.240 nan 0.000 0.422 196 S N -0.317 115.431 115.700 0.080 0.000 2.704 196 S HA 0.520 4.990 4.470 -0.000 0.000 0.296 196 S C 0.386 174.996 174.600 0.017 0.000 1.138 196 S CA -1.211 57.012 58.200 0.038 0.000 0.875 196 S CB 2.133 65.341 63.200 0.014 0.000 1.151 196 S HN 0.249 nan 8.310 nan 0.000 0.500 197 K N -0.035 120.362 120.400 -0.006 0.000 2.365 197 K HA 0.053 4.373 4.320 -0.000 0.000 0.199 197 K C 0.423 176.987 176.600 -0.060 0.000 1.045 197 K CA 0.293 56.556 56.287 -0.040 0.000 0.962 197 K CB -0.200 32.286 32.500 -0.023 0.000 0.759 197 K HN 0.442 nan 8.250 nan 0.000 0.469 198 R N 1.535 122.013 120.500 -0.037 0.000 2.523 198 R HA -0.082 4.258 4.340 -0.000 0.000 0.281 198 R C -1.739 174.520 176.300 -0.067 0.000 0.969 198 R CA -0.785 55.292 56.100 -0.038 0.000 1.093 198 R CB 0.147 30.436 30.300 -0.018 0.000 0.917 198 R HN -0.077 nan 8.270 nan 0.000 0.408 199 P HA -0.153 nan 4.420 nan 0.000 0.221 199 P C -0.118 177.138 177.300 -0.074 0.000 1.145 199 P CA 1.314 64.365 63.100 -0.081 0.000 0.795 199 P CB 0.141 31.809 31.700 -0.053 0.000 0.775 200 N N -1.787 116.888 118.700 -0.041 0.000 2.203 200 N HA 0.225 4.965 4.740 -0.000 0.000 0.207 200 N C 0.273 175.794 175.510 0.018 0.000 1.130 200 N CA -0.318 52.724 53.050 -0.013 0.000 0.861 200 N CB -0.636 37.849 38.487 -0.004 0.000 1.005 200 N HN -0.083 nan 8.380 nan 0.000 0.507 201 A N 1.150 123.974 122.820 0.007 0.000 2.613 201 A HA 0.204 4.524 4.320 -0.000 0.000 0.230 201 A C 0.504 178.210 177.584 0.203 0.000 1.051 201 A CA -0.192 51.896 52.037 0.085 0.000 0.754 201 A CB -0.304 18.739 19.000 0.073 0.000 0.979 201 A HN 0.625 nan 8.150 nan 0.000 0.510 202 I N 1.109 121.802 120.570 0.205 0.000 2.577 202 I HA 0.715 4.885 4.170 -0.000 0.000 0.305 202 I C -0.669 175.543 176.117 0.158 0.000 0.986 202 I CA -1.066 60.358 61.300 0.207 0.000 1.189 202 I CB 1.503 39.591 38.000 0.146 0.000 1.355 202 I HN 0.618 nan 8.210 nan 0.000 0.476 203 L N 6.059 127.282 121.223 0.000 0.000 2.295 203 L HA 0.548 4.888 4.340 -0.000 0.000 0.285 203 L C -0.866 175.909 176.870 -0.158 0.000 1.035 203 L CA 0.133 54.764 54.840 -0.348 0.000 0.806 203 L CB 0.935 42.621 42.059 -0.622 0.000 1.214 203 L HN 0.676 nan 8.230 nan 0.000 0.426 204 K N 4.170 124.480 120.400 -0.149 0.000 2.375 204 K HA 0.554 4.874 4.320 -0.000 0.000 0.249 204 K C -1.508 175.055 176.600 -0.062 0.000 0.942 204 K CA -0.882 55.383 56.287 -0.038 0.000 0.806 204 K CB 2.116 34.631 32.500 0.025 0.000 1.227 204 K HN 0.454 nan 8.250 nan 0.000 0.430 205 L N 1.898 123.109 121.223 -0.019 0.000 2.326 205 L HA 0.434 4.774 4.340 -0.000 0.000 0.278 205 L C -0.269 176.639 176.870 0.063 0.000 1.092 205 L CA 0.675 55.475 54.840 -0.065 0.000 0.810 205 L CB 1.078 43.044 42.059 -0.154 0.000 1.153 205 L HN 0.876 nan 8.230 nan 0.000 0.439 206 T N -0.026 114.556 114.554 0.047 0.000 2.858 206 T HA 0.507 4.857 4.350 -0.000 0.000 0.285 206 T C -1.071 173.756 174.700 0.211 0.000 1.052 206 T CA -0.687 61.513 62.100 0.165 0.000 1.009 206 T CB 1.144 70.085 68.868 0.123 0.000 1.241 206 T HN 0.687 nan 8.240 nan 0.000 0.542 207 D N 0.112 120.649 120.400 0.227 0.000 4.201 207 D HA -0.140 4.500 4.640 -0.000 0.000 0.238 207 D C -1.038 175.273 176.300 0.019 0.000 1.070 207 D CA 0.349 54.445 54.000 0.160 0.000 1.208 207 D CB -0.778 40.095 40.800 0.122 0.000 0.825 207 D HN 0.523 nan 8.370 nan 0.000 0.404 208 F N 0.189 120.045 119.950 -0.157 0.000 2.647 208 F HA 0.258 4.785 4.527 -0.000 0.000 0.300 208 F C 2.272 177.955 175.800 -0.196 0.000 1.106 208 F CA 0.037 57.896 58.000 -0.236 0.000 1.313 208 F CB 0.792 39.685 39.000 -0.178 0.000 1.007 208 F HN 0.407 nan 8.300 nan 0.000 0.536 209 G N -0.962 107.766 108.800 -0.120 0.000 2.708 209 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.210 209 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.210 209 G C 0.932 175.530 174.900 -0.503 0.000 1.141 209 G CA 0.602 45.529 45.100 -0.289 0.000 0.788 209 G HN 0.312 nan 8.290 nan 0.000 0.531 210 F N 0.291 120.164 119.950 -0.128 0.000 2.746 210 F HA 0.522 5.049 4.527 -0.000 0.000 0.320 210 F C 1.528 177.255 175.800 -0.122 0.000 1.097 210 F CA -1.170 56.761 58.000 -0.116 0.000 1.195 210 F CB 0.202 39.124 39.000 -0.131 0.000 1.056 210 F HN 0.129 nan 8.300 nan 0.000 0.562 211 A N 1.235 124.049 122.820 -0.011 0.000 2.466 211 A HA 0.424 4.744 4.320 -0.000 0.000 0.238 211 A C 0.292 177.921 177.584 0.075 0.000 1.074 211 A CA 0.247 52.292 52.037 0.013 0.000 0.774 211 A CB 0.242 19.315 19.000 0.121 0.000 1.015 211 A HN 0.272 nan 8.150 nan 0.000 0.498 212 K N 1.020 121.467 120.400 0.077 0.000 2.525 212 K HA 0.217 4.537 4.320 -0.000 0.000 0.254 212 K C -1.064 175.574 176.600 0.063 0.000 0.934 212 K CA -0.620 55.706 56.287 0.064 0.000 0.802 212 K CB 2.027 34.553 32.500 0.043 0.000 1.295 212 K HN 0.831 nan 8.250 nan 0.000 0.433 213 E N 1.795 122.028 120.200 0.055 0.000 2.415 213 E HA -0.040 4.310 4.350 -0.000 0.000 0.260 213 E C 0.766 177.377 176.600 0.018 0.000 1.016 213 E CA 0.406 56.831 56.400 0.042 0.000 0.924 213 E CB 0.602 30.323 29.700 0.036 0.000 0.961 213 E HN 0.614 nan 8.360 nan 0.000 0.459 214 T N -0.272 114.286 114.554 0.007 0.000 3.160 214 T HA -0.029 4.321 4.350 -0.000 0.000 0.257 214 T C 0.769 175.459 174.700 -0.017 0.000 1.147 214 T CA 0.168 62.258 62.100 -0.018 0.000 1.064 214 T CB 0.210 69.051 68.868 -0.044 0.000 0.949 214 T HN 0.324 nan 8.240 nan 0.000 0.526 215 T N 0.080 114.631 114.554 -0.005 0.000 2.957 215 T HA 0.445 4.795 4.350 -0.000 0.000 0.336 215 T C -0.320 174.381 174.700 0.002 0.000 1.462 215 T CA -0.569 61.528 62.100 -0.005 0.000 1.073 215 T CB 1.638 70.503 68.868 -0.005 0.000 1.319 215 T HN 0.194 nan 8.240 nan 0.000 0.485 230 V N 3.604 123.578 119.914 0.100 0.000 2.452 230 V HA 0.588 4.708 4.120 -0.000 0.000 0.286 230 V C 0.914 177.045 176.094 0.061 0.000 0.995 230 V CA -0.038 62.318 62.300 0.093 0.000 1.116 230 V CB -0.250 31.586 31.823 0.021 0.000 0.954 230 V HN 0.534 nan 8.190 nan 0.000 0.473 231 A N 8.205 131.067 122.820 0.071 0.000 2.547 231 A HA 0.307 4.627 4.320 -0.000 0.000 0.233 231 A C -1.084 176.522 177.584 0.036 0.000 1.067 231 A CA -0.113 51.955 52.037 0.051 0.000 0.763 231 A CB -0.397 18.632 19.000 0.048 0.000 1.007 231 A HN 0.816 nan 8.150 nan 0.000 0.506 232 P HA -0.167 nan 4.420 nan 0.000 0.216 232 P C 1.387 178.700 177.300 0.022 0.000 1.153 232 P CA 1.514 64.630 63.100 0.026 0.000 0.848 232 P CB 0.031 31.748 31.700 0.029 0.000 0.787 233 E N 0.226 120.441 120.200 0.025 0.000 2.085 233 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 233 E C 1.954 178.564 176.600 0.017 0.000 0.994 233 E CA 1.267 57.680 56.400 0.021 0.000 0.801 233 E CB -1.722 27.992 29.700 0.023 0.000 0.743 233 E HN 0.044 nan 8.360 nan 0.000 0.453 234 V N 1.806 121.733 119.914 0.022 0.000 2.428 234 V HA -0.224 3.896 4.120 -0.000 0.000 0.255 234 V C 1.772 177.875 176.094 0.015 0.000 1.080 234 V CA 1.478 63.791 62.300 0.021 0.000 1.083 234 V CB -0.606 31.235 31.823 0.031 0.000 0.665 234 V HN 0.258 nan 8.190 nan 0.000 0.461 235 L N 0.661 121.891 121.223 0.013 0.000 2.315 235 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 235 L C 0.562 177.435 176.870 0.005 0.000 1.088 235 L CA 0.301 55.146 54.840 0.008 0.000 0.899 235 L CB -0.126 41.937 42.059 0.006 0.000 1.277 235 L HN 0.343 nan 8.230 nan 0.000 0.431 236 G N 3.905 112.706 108.800 0.002 0.000 2.712 236 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.683 236 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.683 236 G C -3.069 171.827 174.900 -0.006 0.000 1.320 236 G CA -1.205 43.894 45.100 -0.003 0.000 0.847 236 G HN 0.390 nan 8.290 nan 0.000 0.553 237 P HA 0.358 nan 4.420 nan 0.000 0.275 237 P C 0.473 177.759 177.300 -0.023 0.000 1.228 237 P CA -0.291 62.794 63.100 -0.025 0.000 0.786 237 P CB 0.907 32.585 31.700 -0.038 0.000 0.927 238 E N 1.042 121.229 120.200 -0.022 0.000 2.447 238 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 238 E C 0.013 176.598 176.600 -0.024 0.000 1.028 238 E CA 0.301 56.700 56.400 -0.001 0.000 0.876 238 E CB 0.124 29.841 29.700 0.028 0.000 0.885 238 E HN 0.423 nan 8.360 nan 0.000 0.500 239 K N 1.374 121.706 120.400 -0.113 0.000 2.548 239 K HA -0.156 4.164 4.320 -0.000 0.000 0.277 239 K C 0.110 176.599 176.600 -0.185 0.000 1.001 239 K CA 0.659 56.783 56.287 -0.272 0.000 1.102 239 K CB -0.383 31.982 32.500 -0.226 0.000 0.848 239 K HN 0.193 nan 8.250 nan 0.000 0.487 240 Y N 0.310 120.584 120.300 -0.043 0.000 2.850 240 Y HA 0.260 4.810 4.550 -0.000 0.000 0.360 240 Y C 0.279 176.145 175.900 -0.056 0.000 1.174 240 Y CA -0.843 57.227 58.100 -0.050 0.000 1.373 240 Y CB 0.190 38.627 38.460 -0.039 0.000 1.487 240 Y HN 0.465 nan 8.280 nan 0.000 0.553 241 D N 1.224 121.666 120.400 0.070 0.000 2.289 241 D HA -0.084 4.556 4.640 -0.000 0.000 0.207 241 D C 1.364 177.673 176.300 0.016 0.000 0.966 241 D CA 0.631 54.656 54.000 0.041 0.000 0.868 241 D CB 0.367 41.169 40.800 0.003 0.000 0.943 241 D HN 0.589 nan 8.370 nan 0.000 0.514 242 K N 0.927 121.284 120.400 -0.071 0.000 2.211 242 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 242 K C 2.162 178.758 176.600 -0.007 0.000 1.050 242 K CA 0.844 56.975 56.287 -0.258 0.000 0.945 242 K CB 0.109 32.283 32.500 -0.544 0.000 0.732 242 K HN 0.052 nan 8.250 nan 0.000 0.451 243 S N 0.111 115.838 115.700 0.045 0.000 2.527 243 S HA -0.081 4.389 4.470 -0.000 0.000 0.222 243 S C 2.242 176.903 174.600 0.101 0.000 0.985 243 S CA 0.633 58.876 58.200 0.072 0.000 0.921 243 S CB -0.573 62.635 63.200 0.014 0.000 0.772 243 S HN 0.504 nan 8.310 nan 0.000 0.529 244 C N 0.206 119.566 119.300 0.100 0.000 2.590 244 C HA 0.270 4.730 4.460 -0.000 0.000 0.272 244 C C 1.937 177.034 174.990 0.178 0.000 1.338 244 C CA 0.126 59.219 59.018 0.125 0.000 1.746 244 C CB -0.896 26.860 27.740 0.026 0.000 2.020 244 C HN 0.316 nan 8.230 nan 0.000 0.531 245 D N 1.703 122.199 120.400 0.160 0.000 2.149 245 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 245 D C 2.192 178.542 176.300 0.084 0.000 0.990 245 D CA 1.471 55.557 54.000 0.143 0.000 0.839 245 D CB -0.215 40.730 40.800 0.242 0.000 0.948 245 D HN 0.399 nan 8.370 nan 0.000 0.460 246 M N -0.844 118.828 119.600 0.119 0.000 2.156 246 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 246 M C 2.114 178.464 176.300 0.083 0.000 1.067 246 M CA 0.651 55.982 55.300 0.051 0.000 1.131 246 M CB -1.361 31.293 32.600 0.090 0.000 1.368 246 M HN 0.313 nan 8.290 nan 0.000 0.416 247 W N 1.583 122.868 121.300 -0.025 0.000 2.304 247 W HA -0.252 4.408 4.660 -0.000 0.000 0.315 247 W C 1.948 178.455 176.519 -0.020 0.000 1.233 247 W CA 2.183 59.514 57.345 -0.022 0.000 1.261 247 W CB -0.510 28.932 29.460 -0.030 0.000 1.150 247 W HN 0.229 nan 8.180 nan 0.000 0.494 248 S N 1.349 117.133 115.700 0.141 0.000 2.356 248 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 248 S C 1.756 176.308 174.600 -0.081 0.000 1.032 248 S CA 1.584 59.799 58.200 0.026 0.000 1.005 248 S CB -0.878 62.375 63.200 0.087 0.000 0.867 248 S HN 0.109 nan 8.310 nan 0.000 0.449 249 L N 1.935 123.091 121.223 -0.111 0.000 1.997 249 L HA -0.131 4.209 4.340 -0.000 0.000 0.216 249 L C 2.668 179.485 176.870 -0.089 0.000 1.074 249 L CA 2.032 56.779 54.840 -0.154 0.000 0.763 249 L CB -1.697 40.136 42.059 -0.376 0.000 0.890 249 L HN 0.412 nan 8.230 nan 0.000 0.434 250 G N -1.206 107.511 108.800 -0.137 0.000 2.513 250 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 250 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 250 G C 1.668 176.452 174.900 -0.194 0.000 1.160 250 G CA 1.306 46.306 45.100 -0.167 0.000 0.767 250 G HN 0.308 nan 8.290 nan 0.000 0.571 251 V N 0.869 120.596 119.914 -0.311 0.000 2.343 251 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 251 V C 2.807 178.914 176.094 0.021 0.000 1.051 251 V CA 1.711 63.875 62.300 -0.227 0.000 1.036 251 V CB -0.357 31.333 31.823 -0.221 0.000 0.654 251 V HN 0.395 nan 8.190 nan 0.000 0.451 252 I N -0.726 119.883 120.570 0.064 0.000 2.226 252 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 252 I C 2.483 178.742 176.117 0.236 0.000 1.100 252 I CA 1.976 63.392 61.300 0.194 0.000 1.374 252 I CB -0.326 37.745 38.000 0.118 0.000 1.057 252 I HN 0.294 nan 8.210 nan 0.000 0.413 253 M N -0.359 119.352 119.600 0.185 0.000 2.080 253 M HA -0.313 4.167 4.480 -0.000 0.000 0.260 253 M C 2.475 178.921 176.300 0.242 0.000 1.068 253 M CA 2.019 57.455 55.300 0.227 0.000 1.109 253 M CB -0.336 32.384 32.600 0.201 0.000 1.342 253 M HN 0.234 nan 8.290 nan 0.000 0.405 254 Y N 1.012 121.378 120.300 0.110 0.000 2.128 254 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 254 Y C 1.873 177.846 175.900 0.122 0.000 1.154 254 Y CA 2.354 60.565 58.100 0.185 0.000 1.149 254 Y CB -0.331 38.110 38.460 -0.031 0.000 0.976 254 Y HN 0.263 nan 8.280 nan 0.000 0.505 255 I N -0.578 120.147 120.570 0.260 0.000 2.394 255 I HA -0.313 3.857 4.170 -0.000 0.000 0.251 255 I C 2.256 178.367 176.117 -0.011 0.000 1.136 255 I CA 1.060 62.382 61.300 0.036 0.000 1.425 255 I CB -0.404 37.527 38.000 -0.116 0.000 1.079 255 I HN 0.253 nan 8.210 nan 0.000 0.425 256 L N 0.134 121.480 121.223 0.204 0.000 2.141 256 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 256 L C 2.331 179.310 176.870 0.181 0.000 1.094 256 L CA 1.248 56.269 54.840 0.300 0.000 0.763 256 L CB -0.249 42.060 42.059 0.416 0.000 0.908 256 L HN 0.279 nan 8.230 nan 0.000 0.437 257 L N -1.191 120.000 121.223 -0.054 0.000 2.418 257 L HA -0.108 4.232 4.340 -0.000 0.000 0.218 257 L C 2.170 178.656 176.870 -0.640 0.000 1.125 257 L CA 0.503 55.134 54.840 -0.349 0.000 0.835 257 L CB -0.192 41.493 42.059 -0.624 0.000 0.953 257 L HN 0.542 nan 8.230 nan 0.000 0.454 258 C N -4.363 114.571 119.300 -0.610 0.000 3.836 258 C HA 0.649 5.109 4.460 -0.000 0.000 0.470 258 C C 1.609 176.394 174.990 -0.342 0.000 1.496 258 C CA 0.119 58.759 59.018 -0.630 0.000 2.135 258 C CB 0.632 27.778 27.740 -0.990 0.000 3.162 258 C HN 0.554 nan 8.230 nan 0.000 0.666 259 G N 0.550 109.174 108.800 -0.293 0.000 2.218 259 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.216 259 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.216 259 G C -0.267 174.571 174.900 -0.102 0.000 0.994 259 G CA 0.608 45.606 45.100 -0.169 0.000 0.637 259 G HN 1.490 nan 8.290 nan 0.000 0.505 260 Y N -0.962 119.309 120.300 -0.048 0.000 2.581 260 Y HA 0.852 5.402 4.550 -0.000 0.000 0.345 260 Y C -2.827 173.175 175.900 0.171 0.000 1.036 260 Y CA -2.967 55.126 58.100 -0.012 0.000 1.042 260 Y CB 0.989 39.415 38.460 -0.056 0.000 1.289 260 Y HN 0.067 nan 8.280 nan 0.000 0.471 261 P HA 0.188 nan 4.420 nan 0.000 0.276 261 P C -2.296 175.048 177.300 0.074 0.000 1.244 261 P CA -1.789 61.407 63.100 0.160 0.000 0.801 261 P CB 1.483 33.256 31.700 0.121 0.000 1.006 262 P HA -0.031 nan 4.420 nan 0.000 0.219 262 P C -0.127 176.590 177.300 -0.972 0.000 1.150 262 P CA 1.327 63.548 63.100 -1.464 0.000 0.814 262 P CB 0.109 30.403 31.700 -2.343 0.000 0.787 263 F N 0.139 119.966 119.950 -0.204 0.000 2.520 263 F HA 0.504 5.031 4.527 -0.000 0.000 0.322 263 F C 0.242 176.025 175.800 -0.029 0.000 1.103 263 F CA -1.122 56.760 58.000 -0.197 0.000 0.926 263 F CB 1.528 40.459 39.000 -0.114 0.000 1.154 263 F HN -0.094 nan 8.300 nan 0.000 0.453 264 Y N -0.919 119.466 120.300 0.142 0.000 2.725 264 Y HA 0.661 5.211 4.550 -0.000 0.000 0.333 264 Y C -1.041 174.880 175.900 0.036 0.000 1.242 264 Y CA -1.519 56.626 58.100 0.074 0.000 1.059 264 Y CB 1.118 39.604 38.460 0.043 0.000 1.306 264 Y HN 0.426 nan 8.280 nan 0.000 0.454 265 S N 0.794 116.658 115.700 0.274 0.000 2.525 265 S HA 0.403 4.873 4.470 -0.000 0.000 0.290 265 S C -0.144 174.561 174.600 0.175 0.000 1.152 265 S CA -0.598 57.691 58.200 0.148 0.000 1.072 265 S CB 0.566 63.821 63.200 0.091 0.000 1.027 265 S HN 0.733 nan 8.310 nan 0.000 0.500 266 N N 2.997 121.708 118.700 0.019 0.000 2.143 266 N HA -0.044 4.696 4.740 -0.000 0.000 0.190 266 N C 1.328 176.785 175.510 -0.088 0.000 1.058 266 N CA 1.616 54.614 53.050 -0.086 0.000 0.860 266 N CB -1.113 37.178 38.487 -0.328 0.000 1.044 266 N HN 0.794 nan 8.380 nan 0.000 0.445 267 H N 0.558 119.658 119.070 0.049 0.000 2.518 267 H HA 0.125 4.681 4.556 -0.000 0.000 0.292 267 H C 1.215 176.561 175.328 0.031 0.000 1.068 267 H CA 0.334 56.400 56.048 0.030 0.000 1.275 267 H CB -0.422 29.355 29.762 0.025 0.000 1.375 267 H HN 0.455 nan 8.280 nan 0.000 0.563 268 G N 0.233 109.096 108.800 0.105 0.000 2.856 268 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.674 268 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.674 268 G C 0.063 175.013 174.900 0.084 0.000 1.519 268 G CA 0.101 45.250 45.100 0.082 0.000 0.940 268 G HN 0.385 nan 8.290 nan 0.000 0.564 269 L N 0.542 121.806 121.223 0.067 0.000 3.039 269 L HA 0.667 5.007 4.340 -0.000 0.000 0.269 269 L C 1.890 178.800 176.870 0.065 0.000 1.169 269 L CA 1.180 56.060 54.840 0.066 0.000 0.986 269 L CB -0.092 41.999 42.059 0.054 0.000 1.377 269 L HN 1.488 nan 8.230 nan 0.000 0.575 270 A N 0.624 123.479 122.820 0.058 0.000 2.409 270 A HA 0.232 4.552 4.320 -0.000 0.000 0.246 270 A C 0.400 178.014 177.584 0.050 0.000 1.099 270 A CA -0.315 51.752 52.037 0.050 0.000 0.789 270 A CB -0.066 18.960 19.000 0.043 0.000 1.053 270 A HN 0.142 nan 8.150 nan 0.000 0.503 271 I N 1.181 121.775 120.570 0.040 0.000 2.821 271 I HA -0.002 4.168 4.170 -0.000 0.000 0.294 271 I C 1.101 177.233 176.117 0.025 0.000 1.210 271 I CA 0.969 62.287 61.300 0.029 0.000 1.430 271 I CB -0.424 37.584 38.000 0.012 0.000 1.356 271 I HN 0.578 nan 8.210 nan 0.000 0.563 272 S N 8.321 124.033 115.700 0.021 0.000 2.617 272 S HA 0.484 4.954 4.470 -0.000 0.000 0.283 272 S C -1.276 173.322 174.600 -0.003 0.000 1.189 272 S CA -1.502 56.708 58.200 0.016 0.000 1.036 272 S CB 1.545 64.753 63.200 0.013 0.000 1.014 272 S HN 0.472 nan 8.310 nan 0.000 0.522 273 P HA 0.064 nan 4.420 nan 0.000 0.219 273 P C 1.505 178.791 177.300 -0.024 0.000 1.150 273 P CA 1.110 64.202 63.100 -0.014 0.000 0.814 273 P CB -0.424 31.273 31.700 -0.005 0.000 0.787 274 G N 0.539 109.328 108.800 -0.018 0.000 2.459 274 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 274 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 274 G C 1.666 176.536 174.900 -0.050 0.000 1.183 274 G CA 1.060 46.140 45.100 -0.033 0.000 0.776 274 G HN 0.198 nan 8.290 nan 0.000 0.552 275 M N 0.019 119.593 119.600 -0.045 0.000 2.149 275 M HA -0.061 4.419 4.480 -0.000 0.000 0.261 275 M C 2.558 178.814 176.300 -0.073 0.000 1.064 275 M CA 1.600 56.871 55.300 -0.048 0.000 1.102 275 M CB -0.117 32.477 32.600 -0.010 0.000 1.369 275 M HN 0.165 nan 8.290 nan 0.000 0.408 276 K N -1.140 119.216 120.400 -0.073 0.000 2.148 276 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 276 K C 1.761 178.286 176.600 -0.124 0.000 1.050 276 K CA 1.714 57.937 56.287 -0.107 0.000 0.942 276 K CB -0.155 32.295 32.500 -0.082 0.000 0.724 276 K HN 0.361 nan 8.250 nan 0.000 0.446 277 T N 0.690 115.190 114.554 -0.090 0.000 2.737 277 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 277 T C 1.829 176.475 174.700 -0.091 0.000 1.038 277 T CA 1.054 63.105 62.100 -0.081 0.000 1.144 277 T CB -0.077 68.758 68.868 -0.054 0.000 0.866 277 T HN 0.192 nan 8.240 nan 0.000 0.434 278 R N 0.219 120.673 120.500 -0.077 0.000 2.091 278 R HA 0.006 4.346 4.340 -0.000 0.000 0.238 278 R C 2.421 178.640 176.300 -0.136 0.000 1.136 278 R CA 1.173 57.257 56.100 -0.027 0.000 0.959 278 R CB -0.452 29.861 30.300 0.021 0.000 0.856 278 R HN 0.405 nan 8.270 nan 0.000 0.437 279 I N -0.218 120.108 120.570 -0.406 0.000 2.127 279 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 279 I C 2.602 178.436 176.117 -0.471 0.000 1.075 279 I CA 1.439 62.217 61.300 -0.870 0.000 1.334 279 I CB -0.231 37.396 38.000 -0.621 0.000 1.040 279 I HN 0.136 nan 8.210 nan 0.000 0.405 280 R N 0.152 120.479 120.500 -0.288 0.000 2.092 280 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 280 R C 2.327 178.554 176.300 -0.122 0.000 1.119 280 R CA 1.300 57.276 56.100 -0.206 0.000 0.970 280 R CB 0.001 30.206 30.300 -0.159 0.000 0.864 280 R HN 0.182 nan 8.270 nan 0.000 0.440 281 M N -1.078 118.473 119.600 -0.082 0.000 2.229 281 M HA 0.104 4.584 4.480 -0.000 0.000 0.264 281 M C 1.175 177.499 176.300 0.039 0.000 1.063 281 M CA 1.551 56.837 55.300 -0.023 0.000 1.114 281 M CB -0.617 31.975 32.600 -0.013 0.000 1.387 281 M HN 0.454 nan 8.290 nan 0.000 0.420 282 G N 1.626 110.481 108.800 0.092 0.000 2.165 282 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 282 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 282 G C -0.245 174.895 174.900 0.400 0.000 1.035 282 G CA -0.189 45.106 45.100 0.326 0.000 0.744 282 G HN 0.532 nan 8.290 nan 0.000 0.501 283 Q N -0.344 119.666 119.800 0.350 0.000 2.349 283 Q HA 0.607 4.947 4.340 -0.000 0.000 0.254 283 Q C -0.042 176.076 176.000 0.196 0.000 0.980 283 Q CA -0.456 55.437 55.803 0.149 0.000 0.924 283 Q CB 0.666 29.436 28.738 0.053 0.000 1.209 283 Q HN 0.824 nan 8.270 nan 0.000 0.445 284 Y N -0.565 119.626 120.300 -0.182 0.000 2.689 284 Y HA 0.625 5.175 4.550 -0.000 0.000 0.333 284 Y C -1.143 174.506 175.900 -0.419 0.000 1.208 284 Y CA -1.467 56.382 58.100 -0.419 0.000 1.055 284 Y CB 1.212 39.151 38.460 -0.870 0.000 1.304 284 Y HN 0.476 nan 8.280 nan 0.000 0.455 285 E N 0.352 120.308 120.200 -0.406 0.000 2.450 285 E HA 0.605 4.955 4.350 -0.000 0.000 0.272 285 E C -1.973 174.271 176.600 -0.593 0.000 0.967 285 E CA -1.056 55.061 56.400 -0.473 0.000 0.818 285 E CB 2.220 31.813 29.700 -0.178 0.000 1.401 285 E HN 0.482 nan 8.360 nan 0.000 0.450 286 F N 1.169 120.968 119.950 -0.253 0.000 2.389 286 F HA 0.324 4.851 4.527 -0.000 0.000 0.327 286 F C -2.069 173.685 175.800 -0.076 0.000 1.204 286 F CA -1.972 55.691 58.000 -0.562 0.000 1.209 286 F CB 0.923 39.520 39.000 -0.672 0.000 1.460 286 F HN 0.093 nan 8.300 nan 0.000 0.537 287 P HA -0.022 nan 4.420 nan 0.000 0.267 287 P C -0.324 177.165 177.300 0.315 0.000 1.200 287 P CA 0.012 63.274 63.100 0.270 0.000 0.772 287 P CB 0.818 32.671 31.700 0.254 0.000 0.855 288 N N 2.807 121.614 118.700 0.178 0.000 2.467 288 N HA 0.104 4.844 4.740 -0.000 0.000 0.262 288 N C -1.142 174.397 175.510 0.048 0.000 1.234 288 N CA -1.123 51.991 53.050 0.106 0.000 0.952 288 N CB 0.142 38.674 38.487 0.075 0.000 1.158 288 N HN 0.400 nan 8.380 nan 0.000 0.463 289 P HA -0.049 nan 4.420 nan 0.000 0.231 289 P C 0.652 177.771 177.300 -0.301 0.000 1.168 289 P CA 0.961 63.988 63.100 -0.122 0.000 0.779 289 P CB 0.384 31.998 31.700 -0.143 0.000 0.844 290 E N -1.042 118.953 120.200 -0.342 0.000 2.371 290 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 290 E C 0.977 177.381 176.600 -0.327 0.000 1.012 290 E CA 0.629 56.732 56.400 -0.495 0.000 0.860 290 E CB -0.794 28.690 29.700 -0.360 0.000 0.811 290 E HN 0.382 nan 8.360 nan 0.000 0.502 291 W N 2.064 123.338 121.300 -0.044 0.000 3.127 291 W HA 0.132 4.792 4.660 -0.000 0.000 0.344 291 W C 2.106 178.609 176.519 -0.027 0.000 1.151 291 W CA 0.459 57.788 57.345 -0.028 0.000 1.765 291 W CB 0.501 29.987 29.460 0.042 0.000 1.085 291 W HN 0.072 nan 8.180 nan 0.000 0.596 292 S N -0.527 115.252 115.700 0.132 0.000 2.428 292 S HA -0.115 4.355 4.470 -0.000 0.000 0.230 292 S C 1.258 175.896 174.600 0.063 0.000 1.014 292 S CA 1.037 59.297 58.200 0.101 0.000 0.957 292 S CB -0.227 63.021 63.200 0.080 0.000 0.784 292 S HN 0.374 nan 8.310 nan 0.000 0.499 293 E N 0.820 121.046 120.200 0.044 0.000 2.474 293 E HA 0.202 4.552 4.350 -0.000 0.000 0.195 293 E C -0.567 176.034 176.600 0.002 0.000 1.039 293 E CA -0.168 56.244 56.400 0.021 0.000 0.881 293 E CB 0.557 30.266 29.700 0.015 0.000 0.970 293 E HN 0.305 nan 8.360 nan 0.000 0.486 294 V N 2.527 122.442 119.914 0.002 0.000 2.583 294 V HA 0.014 4.134 4.120 -0.000 0.000 0.287 294 V C 0.537 176.620 176.094 -0.018 0.000 1.051 294 V CA -0.408 61.883 62.300 -0.015 0.000 1.010 294 V CB 1.373 33.195 31.823 -0.000 0.000 0.988 294 V HN 0.141 nan 8.190 nan 0.000 0.478 295 S N 3.027 118.702 115.700 -0.042 0.000 2.549 295 S HA -0.058 4.412 4.470 -0.000 0.000 0.278 295 S C 1.180 175.709 174.600 -0.118 0.000 1.344 295 S CA -0.014 58.150 58.200 -0.060 0.000 1.025 295 S CB 0.492 63.662 63.200 -0.051 0.000 0.851 295 S HN 0.936 nan 8.310 nan 0.000 0.530 296 E N 1.025 121.166 120.200 -0.098 0.000 2.216 296 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 296 E C 1.787 178.309 176.600 -0.130 0.000 0.988 296 E CA 1.344 57.668 56.400 -0.128 0.000 0.834 296 E CB -0.157 29.499 29.700 -0.074 0.000 0.772 296 E HN 0.764 nan 8.360 nan 0.000 0.479 297 E N -0.267 119.879 120.200 -0.090 0.000 2.072 297 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 297 E C 1.861 178.362 176.600 -0.166 0.000 0.985 297 E CA 1.276 57.647 56.400 -0.047 0.000 0.801 297 E CB 0.163 29.884 29.700 0.034 0.000 0.750 297 E HN 0.226 nan 8.360 nan 0.000 0.452 298 V N 1.130 120.848 119.914 -0.327 0.000 2.358 298 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 298 V C 2.265 178.118 176.094 -0.402 0.000 1.047 298 V CA 1.928 63.878 62.300 -0.583 0.000 1.035 298 V CB -0.371 31.023 31.823 -0.715 0.000 0.658 298 V HN 0.159 nan 8.190 nan 0.000 0.452 299 K N -0.814 119.348 120.400 -0.396 0.000 2.097 299 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 299 K C 2.163 178.612 176.600 -0.251 0.000 1.049 299 K CA 1.407 57.332 56.287 -0.603 0.000 0.933 299 K CB -0.263 31.637 32.500 -1.000 0.000 0.717 299 K HN 0.203 nan 8.250 nan 0.000 0.442 300 M N 0.212 119.717 119.600 -0.158 0.000 2.159 300 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 300 M C 2.077 178.384 176.300 0.011 0.000 1.063 300 M CA 1.185 56.467 55.300 -0.029 0.000 1.110 300 M CB -0.759 31.838 32.600 -0.005 0.000 1.374 300 M HN 0.165 nan 8.290 nan 0.000 0.411 301 L N 0.542 121.731 121.223 -0.057 0.000 2.027 301 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 301 L C 2.135 179.004 176.870 -0.001 0.000 1.074 301 L CA 1.697 56.500 54.840 -0.063 0.000 0.745 301 L CB -0.789 41.064 42.059 -0.343 0.000 0.898 301 L HN 0.211 nan 8.230 nan 0.000 0.433 302 I N -0.639 119.922 120.570 -0.015 0.000 2.264 302 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 302 I C 2.651 178.837 176.117 0.116 0.000 1.111 302 I CA 1.205 62.548 61.300 0.072 0.000 1.382 302 I CB -0.354 37.757 38.000 0.186 0.000 1.060 302 I HN 0.274 nan 8.210 nan 0.000 0.418 303 R N 0.436 121.047 120.500 0.185 0.000 2.096 303 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 303 R C 2.197 178.589 176.300 0.154 0.000 1.127 303 R CA 1.534 57.770 56.100 0.225 0.000 0.968 303 R CB -0.465 29.961 30.300 0.209 0.000 0.861 303 R HN 0.402 nan 8.270 nan 0.000 0.440 304 N N 1.227 119.999 118.700 0.121 0.000 2.216 304 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 304 N C 1.665 177.246 175.510 0.118 0.000 1.017 304 N CA 1.166 54.287 53.050 0.119 0.000 0.861 304 N CB 0.011 38.572 38.487 0.124 0.000 0.986 304 N HN 0.188 nan 8.380 nan 0.000 0.428 305 L N 0.200 121.482 121.223 0.097 0.000 2.156 305 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 305 L C 1.790 178.692 176.870 0.053 0.000 1.095 305 L CA 0.560 55.444 54.840 0.073 0.000 0.770 305 L CB -0.171 41.907 42.059 0.032 0.000 0.914 305 L HN 0.124 nan 8.230 nan 0.000 0.439 306 L N -0.411 120.803 121.223 -0.015 0.000 2.612 306 L HA 0.042 4.382 4.340 -0.000 0.000 0.230 306 L C 0.593 177.653 176.870 0.316 0.000 1.140 306 L CA -0.263 54.524 54.840 -0.087 0.000 0.896 306 L CB -0.316 41.492 42.059 -0.419 0.000 1.065 306 L HN 0.018 nan 8.230 nan 0.000 0.447 307 K N 0.318 120.872 120.400 0.255 0.000 2.530 307 K HA -0.078 4.242 4.320 -0.000 0.000 0.280 307 K C 1.338 178.090 176.600 0.253 0.000 1.004 307 K CA 0.384 56.807 56.287 0.227 0.000 1.071 307 K CB 0.705 33.288 32.500 0.138 0.000 0.876 307 K HN -0.072 nan 8.250 nan 0.000 0.487 308 T N 2.034 116.689 114.554 0.168 0.000 2.701 308 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 308 T C -0.059 174.601 174.700 -0.066 0.000 1.040 308 T CA 1.035 63.157 62.100 0.036 0.000 1.147 308 T CB -0.149 68.731 68.868 0.020 0.000 0.865 308 T HN 0.512 nan 8.240 nan 0.000 0.426 309 E N 2.522 122.695 120.200 -0.046 0.000 2.292 309 E HA 0.040 4.390 4.350 -0.000 0.000 0.265 309 E C -1.564 174.949 176.600 -0.144 0.000 1.093 309 E CA -2.415 53.924 56.400 -0.101 0.000 0.922 309 E CB 1.051 30.717 29.700 -0.057 0.000 1.001 309 E HN 0.142 nan 8.360 nan 0.000 0.444 310 P HA -0.207 nan 4.420 nan 0.000 0.215 310 P C 0.888 178.040 177.300 -0.248 0.000 1.157 310 P CA 1.910 64.795 63.100 -0.359 0.000 0.874 310 P CB -0.236 30.972 31.700 -0.820 0.000 0.790 311 T N -3.634 110.770 114.554 -0.250 0.000 3.155 311 T HA -0.058 4.292 4.350 -0.000 0.000 0.264 311 T C 1.702 176.382 174.700 -0.033 0.000 1.160 311 T CA 0.674 62.714 62.100 -0.099 0.000 1.075 311 T CB -0.769 68.073 68.868 -0.044 0.000 0.921 311 T HN 0.243 nan 8.240 nan 0.000 0.533 312 Q N -0.111 119.671 119.800 -0.030 0.000 2.392 312 Q HA 0.228 4.568 4.340 -0.000 0.000 0.203 312 Q C 0.905 176.929 176.000 0.040 0.000 0.917 312 Q CA -0.148 55.663 55.803 0.013 0.000 0.939 312 Q CB 0.348 29.099 28.738 0.020 0.000 1.063 312 Q HN 0.481 nan 8.270 nan 0.000 0.516 313 R N 0.827 121.348 120.500 0.035 0.000 2.539 313 R HA 0.213 4.553 4.340 -0.000 0.000 0.275 313 R C 0.117 176.468 176.300 0.085 0.000 1.077 313 R CA -0.130 56.014 56.100 0.073 0.000 1.097 313 R CB 0.663 31.009 30.300 0.076 0.000 1.018 313 R HN 0.109 nan 8.270 nan 0.000 0.483 314 M N 1.568 121.236 119.600 0.114 0.000 2.232 314 M HA 0.045 4.525 4.480 -0.000 0.000 0.321 314 M C -0.018 176.365 176.300 0.138 0.000 1.101 314 M CA 0.441 55.823 55.300 0.137 0.000 1.181 314 M CB 0.818 33.529 32.600 0.184 0.000 1.432 314 M HN 0.754 nan 8.290 nan 0.000 0.457 315 T N 0.419 115.063 114.554 0.150 0.000 2.936 315 T HA 0.295 4.645 4.350 -0.000 0.000 0.282 315 T C 0.771 175.588 174.700 0.195 0.000 1.003 315 T CA -0.956 61.237 62.100 0.156 0.000 1.005 315 T CB 1.150 70.099 68.868 0.135 0.000 1.097 315 T HN 0.685 nan 8.240 nan 0.000 0.532 316 I N 1.046 121.736 120.570 0.201 0.000 2.361 316 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 316 I C 2.346 178.599 176.117 0.228 0.000 1.133 316 I CA 1.809 63.215 61.300 0.176 0.000 1.413 316 I CB -0.791 37.256 38.000 0.078 0.000 1.073 316 I HN 0.898 nan 8.210 nan 0.000 0.424 317 T N 0.014 114.680 114.554 0.186 0.000 2.777 317 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 317 T C 1.756 176.557 174.700 0.168 0.000 1.040 317 T CA 1.675 63.871 62.100 0.160 0.000 1.141 317 T CB -0.223 68.719 68.868 0.122 0.000 0.868 317 T HN 0.447 nan 8.240 nan 0.000 0.444 318 E N 0.141 120.447 120.200 0.178 0.000 2.106 318 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 318 E C 1.762 178.505 176.600 0.238 0.000 0.984 318 E CA 0.705 57.209 56.400 0.175 0.000 0.806 318 E CB -0.228 29.567 29.700 0.159 0.000 0.750 318 E HN 0.482 nan 8.360 nan 0.000 0.458 319 F N 0.996 121.022 119.950 0.127 0.000 2.069 319 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 319 F C 2.063 177.953 175.800 0.150 0.000 1.113 319 F CA 1.322 59.405 58.000 0.138 0.000 1.214 319 F CB 0.022 39.082 39.000 0.099 0.000 0.978 319 F HN -0.024 nan 8.300 nan 0.000 0.474 320 M N 0.240 120.006 119.600 0.276 0.000 2.296 320 M HA -0.156 4.324 4.480 -0.000 0.000 0.265 320 M C 1.334 177.671 176.300 0.061 0.000 1.064 320 M CA 1.173 56.558 55.300 0.141 0.000 1.109 320 M CB -1.358 31.358 32.600 0.194 0.000 1.396 320 M HN 0.261 nan 8.290 nan 0.000 0.430 321 N N -0.454 118.296 118.700 0.084 0.000 2.398 321 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 321 N C 0.304 175.840 175.510 0.044 0.000 1.122 321 N CA 0.093 53.175 53.050 0.054 0.000 0.866 321 N CB 0.092 38.611 38.487 0.053 0.000 0.970 321 N HN 0.358 nan 8.380 nan 0.000 0.462 322 H N 2.226 121.268 119.070 -0.047 0.000 2.803 322 H HA 0.081 4.637 4.556 -0.000 0.000 0.330 322 H C -1.510 173.805 175.328 -0.022 0.000 1.057 322 H CA -1.272 54.752 56.048 -0.039 0.000 1.458 322 H CB 1.647 31.359 29.762 -0.084 0.000 1.470 322 H HN -0.063 nan 8.280 nan 0.000 0.560 323 P HA -0.209 nan 4.420 nan 0.000 0.216 323 P C 1.431 178.886 177.300 0.259 0.000 1.157 323 P CA 1.578 64.751 63.100 0.122 0.000 0.880 323 P CB -0.216 31.504 31.700 0.034 0.000 0.791 324 W N -0.356 121.133 121.300 0.315 0.000 2.374 324 W HA -0.138 4.522 4.660 -0.000 0.000 0.288 324 W C 1.791 178.258 176.519 -0.087 0.000 1.218 324 W CA 1.189 58.552 57.345 0.030 0.000 1.245 324 W CB -0.355 29.037 29.460 -0.114 0.000 1.126 324 W HN -0.182 nan 8.180 nan 0.000 0.545 325 I N -0.300 120.288 120.570 0.030 0.000 2.400 325 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 325 I C 2.284 178.315 176.117 -0.143 0.000 1.109 325 I CA 1.279 62.469 61.300 -0.182 0.000 1.425 325 I CB -1.286 36.492 38.000 -0.370 0.000 1.094 325 I HN 0.084 nan 8.210 nan 0.000 0.425 326 M N -0.204 119.359 119.600 -0.061 0.000 2.254 326 M HA -0.138 4.342 4.480 -0.000 0.000 0.265 326 M C 0.676 176.938 176.300 -0.064 0.000 1.066 326 M CA 1.496 56.770 55.300 -0.043 0.000 1.123 326 M CB 0.213 32.808 32.600 -0.008 0.000 1.388 326 M HN 0.075 nan 8.290 nan 0.000 0.425 327 Q N -0.503 119.246 119.800 -0.085 0.000 2.628 327 Q HA 0.230 4.570 4.340 -0.000 0.000 0.397 327 Q C 0.825 176.718 176.000 -0.180 0.000 0.916 327 Q CA -0.328 55.414 55.803 -0.101 0.000 1.071 327 Q CB 0.613 29.314 28.738 -0.062 0.000 1.367 327 Q HN 0.281 nan 8.270 nan 0.000 0.404 328 S N -0.640 114.913 115.700 -0.244 0.000 2.380 328 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 328 S C 1.980 176.420 174.600 -0.266 0.000 1.043 328 S CA 2.108 60.091 58.200 -0.362 0.000 1.038 328 S CB -0.323 62.679 63.200 -0.329 0.000 0.872 328 S HN 0.796 nan 8.310 nan 0.000 0.456 329 T N -0.159 114.290 114.554 -0.174 0.000 3.025 329 T HA 0.036 4.386 4.350 -0.000 0.000 0.270 329 T C 1.243 175.876 174.700 -0.113 0.000 1.126 329 T CA 0.910 62.933 62.100 -0.130 0.000 1.105 329 T CB -0.262 68.552 68.868 -0.091 0.000 0.884 329 T HN 0.349 nan 8.240 nan 0.000 0.522 330 K N 1.101 121.431 120.400 -0.116 0.000 2.367 330 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 330 K C 0.773 177.321 176.600 -0.087 0.000 1.027 330 K CA -0.060 56.177 56.287 -0.083 0.000 1.075 330 K CB 0.610 33.076 32.500 -0.057 0.000 0.845 330 K HN 0.497 nan 8.250 nan 0.000 0.529 331 V N 0.736 120.561 119.914 -0.149 0.000 2.649 331 V HA 0.290 4.410 4.120 -0.000 0.000 0.292 331 V C -2.659 173.386 176.094 -0.081 0.000 1.055 331 V CA -2.436 59.794 62.300 -0.117 0.000 1.023 331 V CB 0.791 32.443 31.823 -0.285 0.000 0.992 331 V HN -0.084 nan 8.190 nan 0.000 0.480 332 P HA 0.118 nan 4.420 nan 0.000 0.268 332 P C -0.293 176.974 177.300 -0.055 0.000 1.208 332 P CA 0.176 63.260 63.100 -0.028 0.000 0.777 332 P CB 0.155 31.856 31.700 0.001 0.000 0.875 333 Q N -0.173 119.588 119.800 -0.065 0.000 2.297 333 Q HA 0.057 4.397 4.340 -0.000 0.000 0.265 333 Q C 0.374 176.329 176.000 -0.076 0.000 0.904 333 Q CA -0.018 55.733 55.803 -0.088 0.000 0.969 333 Q CB -0.404 28.283 28.738 -0.085 0.000 1.115 333 Q HN 0.448 nan 8.270 nan 0.000 0.433 334 T N 2.370 116.890 114.554 -0.056 0.000 2.908 334 T HA 0.080 4.430 4.350 -0.000 0.000 0.301 334 T C -2.209 172.447 174.700 -0.073 0.000 1.019 334 T CA -1.213 60.857 62.100 -0.050 0.000 1.152 334 T CB 0.529 69.380 68.868 -0.028 0.000 0.966 334 T HN 0.109 nan 8.240 nan 0.000 0.540 335 P HA 0.310 nan 4.420 nan 0.000 0.275 335 P C -0.949 176.298 177.300 -0.089 0.000 1.227 335 P CA -0.657 62.392 63.100 -0.085 0.000 0.781 335 P CB 0.720 32.366 31.700 -0.089 0.000 0.906 336 L N 2.545 123.724 121.223 -0.073 0.000 2.303 336 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 336 L C 1.595 178.426 176.870 -0.064 0.000 1.011 336 L CA -0.615 54.203 54.840 -0.036 0.000 0.818 336 L CB 0.319 42.393 42.059 0.025 0.000 1.326 336 L HN 0.451 nan 8.230 nan 0.000 0.435 337 H N -0.265 118.764 119.070 -0.069 0.000 2.539 337 H HA 0.075 4.631 4.556 -0.000 0.000 0.269 337 H C 0.800 176.111 175.328 -0.028 0.000 0.980 337 H CA 0.527 56.552 56.048 -0.039 0.000 1.152 337 H CB 0.450 30.186 29.762 -0.043 0.000 1.407 337 H HN 0.645 nan 8.280 nan 0.000 0.564 338 T N 0.153 114.753 114.554 0.078 0.000 2.665 338 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 338 T C 2.285 176.982 174.700 -0.005 0.000 1.035 338 T CA 1.804 63.916 62.100 0.019 0.000 1.151 338 T CB -0.145 68.761 68.868 0.064 0.000 0.862 338 T HN 0.277 nan 8.240 nan 0.000 0.438 339 S N 0.291 116.000 115.700 0.015 0.000 2.387 339 S HA -0.048 4.422 4.470 -0.000 0.000 0.226 339 S C 2.184 176.789 174.600 0.007 0.000 1.026 339 S CA 0.900 59.097 58.200 -0.005 0.000 0.972 339 S CB -0.204 63.005 63.200 0.016 0.000 0.814 339 S HN 0.398 nan 8.310 nan 0.000 0.477 340 R N 0.522 121.035 120.500 0.021 0.000 2.061 340 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 340 R C 2.129 178.451 176.300 0.036 0.000 1.140 340 R CA 1.885 58.002 56.100 0.028 0.000 0.940 340 R CB -0.798 29.525 30.300 0.038 0.000 0.839 340 R HN 0.361 nan 8.270 nan 0.000 0.429 341 V N 1.727 121.678 119.914 0.060 0.000 2.278 341 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 341 V C 2.433 178.541 176.094 0.023 0.000 1.062 341 V CA 1.659 63.996 62.300 0.061 0.000 1.038 341 V CB -0.561 31.330 31.823 0.114 0.000 0.646 341 V HN 0.306 nan 8.190 nan 0.000 0.447 342 L N -0.168 121.053 121.223 -0.003 0.000 2.056 342 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 342 L C 2.418 179.283 176.870 -0.009 0.000 1.078 342 L CA 2.015 56.837 54.840 -0.030 0.000 0.749 342 L CB -0.921 41.106 42.059 -0.054 0.000 0.901 342 L HN 0.320 nan 8.230 nan 0.000 0.433 343 K N -0.475 119.925 120.400 -0.000 0.000 2.148 343 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 343 K C 1.715 178.318 176.600 0.005 0.000 1.050 343 K CA 1.188 57.478 56.287 0.005 0.000 0.942 343 K CB 0.020 32.524 32.500 0.006 0.000 0.724 343 K HN 0.167 nan 8.250 nan 0.000 0.446 344 E N 1.145 121.348 120.200 0.006 0.000 2.515 344 E HA -0.088 4.261 4.350 -0.000 0.000 0.201 344 E C -0.623 175.976 176.600 -0.002 0.000 1.071 344 E CA 0.398 56.800 56.400 0.003 0.000 0.880 344 E CB -0.008 29.695 29.700 0.005 0.000 0.828 344 E HN 0.274 nan 8.360 nan 0.000 0.540 345 D N 0.000 120.399 120.400 -0.002 0.000 6.856 345 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 345 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 345 D CB 0.000 40.801 40.800 0.001 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683