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 2vcy_1_A DATA FIRST_RESID 42 DATA SEQUENCE RVRALVYGHH GDPAKVVELK NLELAAVRGS DVRVKMLAAP INPSDINMIQ DATA SEQUENCE GNYGLLPELP AVGGNEGVAQ VVAVGSNVTG LKPGDWVIPA NAGLGTWRTE DATA SEQUENCE AVFSEEALIQ VPSDIPLQSA ATLGVNPCTA YRMLMDFEQL QPGDSVIQNA DATA SEQUENCE SNSGVGQAVI QIAAALGLRT INVVRDRPDI QKLSDRLKSL GAEHVITEEE DATA SEQUENCE LRRPEMKNFF KDMPQPRLAL NCVGGKSSTE LLRQLARGGT MVTYGGMAKQ DATA SEQUENCE PVVASVSLLI FKDLKLRGFW LSQWKKDHSP DQFKELILTL CDLIRRGQLT DATA SEQUENCE APACSQVPLQ DYQSALEASM KPFISSKQIL TM 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 42 R HA 0.000 nan 4.340 nan 0.000 0.208 42 R C 0.000 176.297 176.300 -0.005 0.000 0.893 42 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 42 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 43 V N 2.950 122.858 119.914 -0.010 0.000 2.364 43 V HA 0.503 4.623 4.120 -0.000 0.000 0.272 43 V C -0.129 175.959 176.094 -0.009 0.000 1.036 43 V CA -0.267 62.025 62.300 -0.014 0.000 0.880 43 V CB 0.992 32.798 31.823 -0.027 0.000 0.991 43 V HN 0.543 nan 8.190 nan 0.000 0.460 44 R N 3.688 124.186 120.500 -0.003 0.000 2.393 44 R HA 0.834 5.174 4.340 -0.000 0.000 0.310 44 R C -0.468 175.834 176.300 0.004 0.000 0.968 44 R CA -0.300 55.800 56.100 -0.001 0.000 0.867 44 R CB 2.011 32.313 30.300 0.003 0.000 1.124 44 R HN 0.757 nan 8.270 nan 0.000 0.450 45 A N 3.317 126.136 122.820 -0.001 0.000 2.498 45 A HA 0.521 4.841 4.320 -0.000 0.000 0.298 45 A C -1.021 176.562 177.584 -0.002 0.000 1.075 45 A CA -0.766 51.283 52.037 0.020 0.000 0.714 45 A CB 1.345 20.360 19.000 0.026 0.000 1.299 45 A HN 0.610 nan 8.150 nan 0.000 0.407 46 L N 2.557 123.809 121.223 0.047 0.000 2.268 46 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 46 L C -0.310 176.642 176.870 0.136 0.000 1.064 46 L CA -0.513 54.337 54.840 0.017 0.000 0.824 46 L CB 0.949 43.083 42.059 0.125 0.000 1.202 46 L HN 0.616 nan 8.230 nan 0.000 0.433 47 V N 4.454 124.424 119.914 0.093 0.000 2.735 47 V HA 0.600 4.720 4.120 -0.000 0.000 0.310 47 V C -1.348 174.869 176.094 0.204 0.000 1.061 47 V CA -0.513 61.870 62.300 0.138 0.000 0.913 47 V CB 2.001 33.837 31.823 0.021 0.000 1.005 47 V HN 0.527 nan 8.190 nan 0.000 0.428 48 Y N 3.567 123.869 120.300 0.004 0.000 2.331 48 Y HA 0.879 5.429 4.550 -0.000 0.000 0.334 48 Y C 0.683 176.544 175.900 -0.064 0.000 0.960 48 Y CA -1.025 57.082 58.100 0.010 0.000 1.130 48 Y CB 1.711 40.203 38.460 0.053 0.000 1.164 48 Y HN 0.668 nan 8.280 nan 0.000 0.458 49 G N 2.126 110.875 108.800 -0.084 0.000 2.838 49 G HA2 0.042 4.002 3.960 -0.000 0.000 0.210 49 G HA3 0.042 4.002 3.960 -0.000 0.000 0.210 49 G C 0.193 174.813 174.900 -0.467 0.000 1.153 49 G CA 0.111 45.031 45.100 -0.301 0.000 0.778 49 G HN 0.659 nan 8.290 nan 0.000 0.539 50 H N -1.121 117.934 119.070 -0.026 0.000 2.834 50 H HA 0.371 4.927 4.556 -0.000 0.000 0.369 50 H C -1.023 174.354 175.328 0.080 0.000 1.174 50 H CA -0.689 55.352 56.048 -0.013 0.000 1.165 50 H CB 1.475 31.265 29.762 0.046 0.000 1.820 50 H HN 0.158 nan 8.280 nan 0.000 0.558 51 H N -0.326 118.911 119.070 0.279 0.000 2.517 51 H HA 0.511 5.067 4.556 -0.000 0.000 0.317 51 H C 0.287 175.711 175.328 0.160 0.000 1.080 51 H CA -0.157 56.032 56.048 0.234 0.000 1.301 51 H CB 1.296 31.161 29.762 0.172 0.000 1.425 51 H HN 0.855 nan 8.280 nan 0.000 0.471 52 G N 2.116 111.070 108.800 0.257 0.000 2.340 52 G HA2 0.004 3.964 3.960 -0.000 0.000 0.299 52 G HA3 0.004 3.964 3.960 -0.000 0.000 0.299 52 G C -1.403 173.548 174.900 0.086 0.000 1.291 52 G CA -1.088 44.096 45.100 0.139 0.000 0.841 52 G HN 0.661 nan 8.290 nan 0.000 0.500 53 D N 0.757 121.193 120.400 0.060 0.000 2.426 53 D HA 0.284 4.924 4.640 -0.000 0.000 0.261 53 D C -0.714 175.619 176.300 0.054 0.000 1.245 53 D CA -0.627 53.398 54.000 0.042 0.000 0.917 53 D CB 1.153 41.971 40.800 0.031 0.000 1.123 53 D HN 0.014 nan 8.370 nan 0.000 0.508 54 P HA -0.333 nan 4.420 nan 0.000 0.222 54 P C 1.133 178.496 177.300 0.106 0.000 1.159 54 P CA 2.255 65.394 63.100 0.066 0.000 0.920 54 P CB -0.042 31.701 31.700 0.072 0.000 0.793 55 A N -1.405 121.461 122.820 0.077 0.000 2.139 55 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 55 A C 2.160 179.791 177.584 0.077 0.000 1.159 55 A CA 1.638 53.714 52.037 0.064 0.000 0.662 55 A CB -0.827 18.183 19.000 0.016 0.000 0.796 55 A HN 0.164 nan 8.150 nan 0.000 0.463 56 K N -1.226 119.224 120.400 0.083 0.000 2.262 56 K HA 0.129 4.449 4.320 -0.000 0.000 0.200 56 K C 1.844 178.515 176.600 0.120 0.000 1.058 56 K CA 0.963 57.299 56.287 0.082 0.000 0.974 56 K CB 0.091 32.625 32.500 0.057 0.000 0.910 56 K HN 0.320 nan 8.250 nan 0.000 0.484 57 V N 1.876 121.873 119.914 0.139 0.000 2.379 57 V HA -0.080 4.040 4.120 -0.000 0.000 0.245 57 V C 1.234 177.461 176.094 0.222 0.000 1.044 57 V CA 0.796 63.210 62.300 0.191 0.000 1.036 57 V CB -0.144 31.802 31.823 0.206 0.000 0.664 57 V HN -0.097 nan 8.190 nan 0.000 0.453 58 V N 2.984 123.027 119.914 0.215 0.000 2.521 58 V HA 0.237 4.357 4.120 -0.000 0.000 0.286 58 V C 0.074 176.309 176.094 0.235 0.000 1.034 58 V CA 0.003 62.441 62.300 0.231 0.000 1.045 58 V CB 0.242 32.216 31.823 0.252 0.000 0.974 58 V HN 0.761 nan 8.190 nan 0.000 0.480 59 E N 4.685 124.952 120.200 0.111 0.000 2.340 59 E HA 0.589 4.939 4.350 -0.000 0.000 0.273 59 E C -1.536 175.011 176.600 -0.088 0.000 0.891 59 E CA -1.131 55.323 56.400 0.090 0.000 0.757 59 E CB 2.135 31.912 29.700 0.129 0.000 1.231 59 E HN 0.398 nan 8.360 nan 0.000 0.439 60 L N 2.535 123.703 121.223 -0.091 0.000 2.319 60 L HA 0.401 4.741 4.340 -0.000 0.000 0.280 60 L C -0.679 176.179 176.870 -0.019 0.000 1.099 60 L CA 0.450 55.219 54.840 -0.118 0.000 0.828 60 L CB 0.326 42.367 42.059 -0.031 0.000 1.150 60 L HN 0.562 nan 8.230 nan 0.000 0.442 61 K N 3.598 123.983 120.400 -0.024 0.000 2.482 61 K HA 0.483 4.803 4.320 -0.000 0.000 0.257 61 K C -1.128 175.469 176.600 -0.005 0.000 0.969 61 K CA -1.077 55.208 56.287 -0.004 0.000 0.842 61 K CB 1.810 34.308 32.500 -0.003 0.000 1.359 61 K HN 0.510 nan 8.250 nan 0.000 0.441 62 N N 1.294 119.993 118.700 -0.002 0.000 2.487 62 N HA 0.483 5.223 4.740 -0.000 0.000 0.292 62 N C -1.064 174.440 175.510 -0.010 0.000 1.108 62 N CA -0.478 52.570 53.050 -0.004 0.000 0.956 62 N CB 1.127 39.613 38.487 -0.001 0.000 1.176 62 N HN 0.190 nan 8.380 nan 0.000 0.484 63 L N 0.884 122.098 121.223 -0.015 0.000 2.434 63 L HA 0.289 4.629 4.340 -0.000 0.000 0.260 63 L C -0.034 176.821 176.870 -0.025 0.000 0.983 63 L CA -0.584 54.243 54.840 -0.022 0.000 0.820 63 L CB 1.907 43.950 42.059 -0.027 0.000 1.361 63 L HN 0.371 nan 8.230 nan 0.000 0.410 64 E N 1.836 122.020 120.200 -0.026 0.000 2.301 64 E HA 0.315 4.665 4.350 -0.000 0.000 0.275 64 E C -0.809 175.768 176.600 -0.039 0.000 1.030 64 E CA -0.895 55.489 56.400 -0.027 0.000 0.852 64 E CB 1.937 31.623 29.700 -0.023 0.000 1.060 64 E HN 0.202 nan 8.360 nan 0.000 0.401 65 L N 1.744 122.943 121.223 -0.042 0.000 2.456 65 L HA 0.303 4.643 4.340 -0.000 0.000 0.257 65 L C 0.269 177.110 176.870 -0.048 0.000 1.162 65 L CA 0.263 55.069 54.840 -0.057 0.000 0.808 65 L CB 0.922 42.947 42.059 -0.058 0.000 1.136 65 L HN 0.706 nan 8.230 nan 0.000 0.466 66 A N 2.039 124.824 122.820 -0.057 0.000 2.621 66 A HA 0.867 5.187 4.320 -0.000 0.000 0.267 66 A C -0.548 177.015 177.584 -0.034 0.000 1.506 66 A CA 0.083 52.095 52.037 -0.042 0.000 0.873 66 A CB -0.143 18.831 19.000 -0.043 0.000 1.577 66 A HN 0.908 nan 8.150 nan 0.000 0.536 67 A N -1.134 121.671 122.820 -0.025 0.000 2.340 67 A HA 0.557 4.877 4.320 -0.000 0.000 0.331 67 A C -0.355 177.221 177.584 -0.014 0.000 1.140 67 A CA -0.451 51.576 52.037 -0.017 0.000 0.801 67 A CB 0.841 19.834 19.000 -0.011 0.000 1.234 67 A HN 1.166 nan 8.150 nan 0.000 0.469 68 V N 2.497 122.405 119.914 -0.010 0.000 2.054 68 V HA 0.120 4.240 4.120 -0.000 0.000 0.243 68 V C 1.109 177.205 176.094 0.003 0.000 1.480 68 V CA 0.216 62.514 62.300 -0.003 0.000 1.440 68 V CB -1.353 30.470 31.823 0.000 0.000 1.489 68 V HN 0.813 nan 8.190 nan 0.000 0.502 69 R N 2.401 122.903 120.500 0.003 0.000 4.902 69 R HA 0.360 4.700 4.340 -0.000 0.000 0.201 69 R C 1.447 177.752 176.300 0.009 0.000 2.020 69 R CA 0.683 56.786 56.100 0.005 0.000 1.674 69 R CB -0.415 29.887 30.300 0.003 0.000 1.349 69 R HN 0.939 nan 8.270 nan 0.000 0.813 70 G N -0.666 108.140 108.800 0.011 0.000 3.700 70 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.211 70 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.211 70 G C 0.680 175.590 174.900 0.017 0.000 1.777 70 G CA 0.044 45.151 45.100 0.012 0.000 1.460 70 G HN 0.352 nan 8.290 nan 0.000 0.615 71 S N 1.847 117.560 115.700 0.021 0.000 2.540 71 S HA 0.304 4.774 4.470 -0.000 0.000 0.218 71 S C 0.214 174.837 174.600 0.038 0.000 0.977 71 S CA 0.173 58.389 58.200 0.027 0.000 0.918 71 S CB 0.118 63.333 63.200 0.025 0.000 0.806 71 S HN 0.562 nan 8.310 nan 0.000 0.496 72 D N 1.347 121.769 120.400 0.037 0.000 2.357 72 D HA 0.313 4.953 4.640 -0.000 0.000 0.242 72 D C -0.310 176.020 176.300 0.050 0.000 1.153 72 D CA 0.248 54.276 54.000 0.047 0.000 0.918 72 D CB 1.164 41.981 40.800 0.029 0.000 1.181 72 D HN -0.076 nan 8.370 nan 0.000 0.435 73 V N 1.621 121.578 119.914 0.071 0.000 2.686 73 V HA 0.313 4.433 4.120 -0.000 0.000 0.306 73 V C 0.052 176.175 176.094 0.049 0.000 1.065 73 V CA -0.899 61.444 62.300 0.071 0.000 0.894 73 V CB 2.163 34.046 31.823 0.101 0.000 1.004 73 V HN 0.363 nan 8.190 nan 0.000 0.424 74 R N 3.135 123.648 120.500 0.022 0.000 2.297 74 R HA 0.762 5.102 4.340 -0.000 0.000 0.308 74 R C -0.802 175.507 176.300 0.016 0.000 1.029 74 R CA -0.279 55.812 56.100 -0.014 0.000 0.929 74 R CB 1.544 31.834 30.300 -0.016 0.000 1.046 74 R HN 0.707 nan 8.270 nan 0.000 0.461 75 V N 0.371 120.280 119.914 -0.008 0.000 2.962 75 V HA 0.580 4.700 4.120 -0.000 0.000 0.313 75 V C -1.090 175.015 176.094 0.018 0.000 1.099 75 V CA -1.080 61.245 62.300 0.043 0.000 0.971 75 V CB 2.063 33.962 31.823 0.127 0.000 1.028 75 V HN 0.723 nan 8.190 nan 0.000 0.430 76 K N 3.587 124.011 120.400 0.039 0.000 2.293 76 K HA 0.546 4.866 4.320 -0.000 0.000 0.267 76 K C -0.399 176.219 176.600 0.031 0.000 1.010 76 K CA -0.848 55.456 56.287 0.029 0.000 0.875 76 K CB 1.371 33.891 32.500 0.034 0.000 1.106 76 K HN 0.744 nan 8.250 nan 0.000 0.450 77 M N 4.354 123.974 119.600 0.033 0.000 2.248 77 M HA -0.013 4.467 4.480 -0.000 0.000 0.345 77 M C 0.606 176.902 176.300 -0.006 0.000 1.243 77 M CA 0.168 55.487 55.300 0.032 0.000 1.090 77 M CB 0.744 33.383 32.600 0.065 0.000 1.683 77 M HN 0.613 nan 8.290 nan 0.000 0.450 78 L N 2.952 124.140 121.223 -0.058 0.000 2.262 78 L HA 0.420 4.760 4.340 -0.000 0.000 0.197 78 L C 0.433 177.258 176.870 -0.074 0.000 1.073 78 L CA 0.893 55.675 54.840 -0.096 0.000 0.800 78 L CB -0.392 41.521 42.059 -0.243 0.000 0.987 78 L HN 0.780 nan 8.230 nan 0.000 0.470 79 A N -1.123 121.650 122.820 -0.079 0.000 2.540 79 A HA 0.808 5.128 4.320 -0.000 0.000 0.297 79 A C -1.368 176.219 177.584 0.004 0.000 1.056 79 A CA 0.069 52.081 52.037 -0.042 0.000 0.700 79 A CB 1.170 20.129 19.000 -0.068 0.000 1.280 79 A HN 0.120 nan 8.150 nan 0.000 0.398 80 A N 4.075 126.925 122.820 0.051 0.000 2.340 80 A HA 0.861 5.181 4.320 -0.000 0.000 0.297 80 A C -2.857 174.813 177.584 0.142 0.000 1.195 80 A CA -1.646 50.481 52.037 0.149 0.000 0.769 80 A CB 0.961 20.148 19.000 0.312 0.000 1.163 80 A HN 0.531 nan 8.150 nan 0.000 0.472 81 P HA 0.378 nan 4.420 nan 0.000 0.275 81 P C -0.582 176.875 177.300 0.261 0.000 1.266 81 P CA -0.129 63.052 63.100 0.136 0.000 0.793 81 P CB 0.867 32.636 31.700 0.115 0.000 1.074 82 I N 1.377 122.051 120.570 0.174 0.000 2.382 82 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 82 I C 0.313 176.548 176.117 0.196 0.000 1.007 82 I CA -0.505 60.956 61.300 0.268 0.000 1.142 82 I CB 0.939 38.968 38.000 0.050 0.000 1.289 82 I HN 0.188 nan 8.210 nan 0.000 0.453 83 N N 7.172 126.000 118.700 0.214 0.000 2.457 83 N HA 0.431 5.171 4.740 -0.000 0.000 0.290 83 N C -2.047 173.516 175.510 0.088 0.000 1.232 83 N CA -1.640 51.485 53.050 0.125 0.000 0.852 83 N CB 1.638 40.188 38.487 0.106 0.000 1.313 83 N HN 0.136 nan 8.380 nan 0.000 0.522 84 P HA -0.102 nan 4.420 nan 0.000 0.217 84 P C 1.369 178.659 177.300 -0.017 0.000 1.150 84 P CA 1.490 64.610 63.100 0.034 0.000 0.832 84 P CB 0.159 31.887 31.700 0.048 0.000 0.787 85 S N -1.049 114.632 115.700 -0.032 0.000 2.419 85 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 85 S C 1.645 176.004 174.600 -0.402 0.000 1.016 85 S CA 1.372 59.424 58.200 -0.247 0.000 0.974 85 S CB -1.216 61.901 63.200 -0.138 0.000 0.786 85 S HN 0.054 nan 8.310 nan 0.000 0.492 86 D N 1.842 122.120 120.400 -0.202 0.000 2.117 86 D HA 0.023 4.663 4.640 -0.000 0.000 0.198 86 D C 2.034 178.218 176.300 -0.195 0.000 0.982 86 D CA 0.851 54.707 54.000 -0.239 0.000 0.828 86 D CB -0.248 40.485 40.800 -0.112 0.000 0.967 86 D HN 0.353 nan 8.370 nan 0.000 0.464 87 I N 1.285 121.813 120.570 -0.070 0.000 2.226 87 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 87 I C 1.756 177.816 176.117 -0.095 0.000 1.100 87 I CA 1.040 62.314 61.300 -0.043 0.000 1.374 87 I CB -1.193 36.811 38.000 0.007 0.000 1.057 87 I HN 0.058 nan 8.210 nan 0.000 0.413 88 N N 0.428 119.060 118.700 -0.114 0.000 2.166 88 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 88 N C 2.007 177.452 175.510 -0.109 0.000 1.019 88 N CA 0.953 53.959 53.050 -0.074 0.000 0.856 88 N CB -0.105 38.397 38.487 0.024 0.000 0.993 88 N HN 0.252 nan 8.380 nan 0.000 0.426 89 M N 0.663 120.124 119.600 -0.231 0.000 2.067 89 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 89 M C 1.866 178.117 176.300 -0.082 0.000 1.069 89 M CA 1.569 56.776 55.300 -0.154 0.000 1.117 89 M CB -0.087 32.382 32.600 -0.218 0.000 1.334 89 M HN 0.124 nan 8.290 nan 0.000 0.407 90 I N -0.133 120.299 120.570 -0.231 0.000 2.335 90 I HA -0.333 3.837 4.170 -0.000 0.000 0.251 90 I C 2.199 178.317 176.117 0.000 0.000 1.129 90 I CA 1.437 62.524 61.300 -0.355 0.000 1.402 90 I CB -0.268 37.395 38.000 -0.561 0.000 1.069 90 I HN 0.409 nan 8.210 nan 0.000 0.424 91 Q N -0.043 119.725 119.800 -0.053 0.000 2.311 91 Q HA 0.023 4.363 4.340 -0.000 0.000 0.203 91 Q C 1.640 177.588 176.000 -0.087 0.000 0.954 91 Q CA 0.871 56.663 55.803 -0.018 0.000 0.885 91 Q CB 0.245 28.967 28.738 -0.027 0.000 0.963 91 Q HN 0.650 nan 8.270 nan 0.000 0.471 92 G N 1.210 109.828 108.800 -0.303 0.000 2.176 92 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 92 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 92 G C -0.383 174.393 174.900 -0.206 0.000 0.986 92 G CA 0.028 44.807 45.100 -0.536 0.000 0.643 92 G HN 0.456 nan 8.290 nan 0.000 0.522 93 N N 0.089 118.732 118.700 -0.094 0.000 3.091 93 N HA 0.602 5.341 4.740 -0.000 0.000 0.255 93 N C -0.982 174.570 175.510 0.070 0.000 1.204 93 N CA -0.484 52.547 53.050 -0.031 0.000 0.990 93 N CB 0.826 39.297 38.487 -0.027 0.000 1.260 93 N HN 0.359 nan 8.380 nan 0.000 0.502 94 Y N -0.966 119.254 120.300 -0.133 0.000 2.604 94 Y HA 0.378 4.928 4.550 -0.000 0.000 0.331 94 Y C 0.966 176.785 175.900 -0.135 0.000 1.158 94 Y CA -1.016 57.006 58.100 -0.129 0.000 1.056 94 Y CB 1.267 39.693 38.460 -0.057 0.000 1.330 94 Y HN 0.224 nan 8.280 nan 0.000 0.457 95 G N 1.749 110.090 108.800 -0.765 0.000 2.471 95 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.219 95 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.219 95 G C -0.419 174.505 174.900 0.040 0.000 1.125 95 G CA 0.839 45.595 45.100 -0.574 0.000 0.775 95 G HN 0.416 nan 8.290 nan 0.000 0.548 96 L N 0.236 121.650 121.223 0.319 0.000 2.406 96 L HA 0.628 4.968 4.340 -0.000 0.000 0.272 96 L C -1.247 175.833 176.870 0.351 0.000 0.980 96 L CA -0.657 54.418 54.840 0.392 0.000 0.831 96 L CB 1.826 44.162 42.059 0.461 0.000 1.253 96 L HN -0.083 nan 8.230 nan 0.000 0.406 97 L N 6.749 128.105 121.223 0.222 0.000 2.353 97 L HA 0.534 4.874 4.340 -0.000 0.000 0.270 97 L C -2.064 174.911 176.870 0.174 0.000 1.003 97 L CA -1.593 53.374 54.840 0.213 0.000 0.862 97 L CB 1.385 43.559 42.059 0.192 0.000 1.221 97 L HN 0.490 nan 8.230 nan 0.000 0.430 98 P HA 0.062 nan 4.420 nan 0.000 0.268 98 P C -0.556 176.750 177.300 0.009 0.000 1.204 98 P CA -0.337 62.800 63.100 0.062 0.000 0.768 98 P CB 0.459 32.181 31.700 0.036 0.000 0.842 99 E N 2.157 122.342 120.200 -0.025 0.000 2.442 99 E HA 0.078 4.428 4.350 -0.000 0.000 0.262 99 E C -0.330 176.161 176.600 -0.181 0.000 1.004 99 E CA -0.243 56.114 56.400 -0.072 0.000 0.928 99 E CB 0.094 29.762 29.700 -0.054 0.000 0.937 99 E HN 0.329 nan 8.360 nan 0.000 0.446 100 L N 3.673 124.751 121.223 -0.242 0.000 2.371 100 L HA 0.334 4.674 4.340 -0.000 0.000 0.272 100 L C -1.644 175.072 176.870 -0.256 0.000 1.124 100 L CA -2.139 52.486 54.840 -0.358 0.000 0.816 100 L CB 0.150 41.950 42.059 -0.431 0.000 1.129 100 L HN 0.512 nan 8.230 nan 0.000 0.448 101 P HA 0.376 nan 4.420 nan 0.000 0.286 101 P C -1.052 176.041 177.300 -0.345 0.000 1.269 101 P CA -0.355 62.544 63.100 -0.335 0.000 0.787 101 P CB 1.667 33.233 31.700 -0.224 0.000 0.920 102 A N 2.996 125.464 122.820 -0.588 0.000 2.299 102 A HA 0.577 4.897 4.320 -0.000 0.000 0.332 102 A C -0.400 177.038 177.584 -0.244 0.000 1.131 102 A CA -0.745 51.029 52.037 -0.439 0.000 0.844 102 A CB 1.144 19.837 19.000 -0.511 0.000 1.251 102 A HN 0.368 nan 8.150 nan 0.000 0.486 103 V N 1.264 121.151 119.914 -0.044 0.000 2.465 103 V HA 0.493 4.613 4.120 -0.000 0.000 0.279 103 V C 1.208 177.346 176.094 0.074 0.000 1.045 103 V CA 0.045 62.383 62.300 0.062 0.000 0.938 103 V CB 1.083 32.939 31.823 0.055 0.000 0.986 103 V HN 1.129 nan 8.190 nan 0.000 0.467 104 G N 2.819 111.659 108.800 0.067 0.000 2.594 104 G HA2 0.535 4.495 3.960 -0.000 0.000 0.243 104 G HA3 0.535 4.495 3.960 -0.000 0.000 0.243 104 G C 0.288 174.443 174.900 -1.243 0.000 1.229 104 G CA 0.451 45.247 45.100 -0.507 0.000 0.843 104 G HN 1.637 nan 8.290 nan 0.000 0.578 105 G N 0.388 108.211 108.800 -1.629 0.000 2.697 105 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 105 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 105 G C 0.088 174.695 174.900 -0.488 0.000 1.179 105 G CA -0.012 44.304 45.100 -1.306 0.000 0.765 105 G HN 0.743 nan 8.290 nan 0.000 0.649 106 N N -0.229 118.312 118.700 -0.265 0.000 2.218 106 N HA 0.063 4.803 4.740 -0.000 0.000 0.224 106 N C 0.537 176.016 175.510 -0.052 0.000 1.248 106 N CA 0.593 53.562 53.050 -0.136 0.000 0.875 106 N CB 1.622 40.043 38.487 -0.110 0.000 1.165 106 N HN 0.839 nan 8.380 nan 0.000 0.485 107 E N 0.278 120.478 120.200 0.000 0.000 2.235 107 E HA 0.616 4.966 4.350 -0.000 0.000 0.265 107 E C -0.522 176.125 176.600 0.079 0.000 0.940 107 E CA -0.738 55.693 56.400 0.051 0.000 0.819 107 E CB 1.994 31.741 29.700 0.077 0.000 1.206 107 E HN 0.099 nan 8.360 nan 0.000 0.409 108 G N 0.199 109.034 108.800 0.059 0.000 2.350 108 G HA2 0.275 4.235 3.960 -0.000 0.000 0.305 108 G HA3 0.275 4.235 3.960 -0.000 0.000 0.305 108 G C -1.399 173.494 174.900 -0.011 0.000 1.479 108 G CA -0.386 44.739 45.100 0.041 0.000 0.949 108 G HN 0.679 nan 8.290 nan 0.000 0.651 109 V N -1.123 118.742 119.914 -0.083 0.000 2.483 109 V HA 0.939 5.059 4.120 -0.000 0.000 0.295 109 V C 0.632 176.628 176.094 -0.162 0.000 1.035 109 V CA -0.214 61.974 62.300 -0.187 0.000 0.896 109 V CB 0.880 32.432 31.823 -0.451 0.000 0.986 109 V HN 2.178 nan 8.190 nan 0.000 0.447 110 A N 3.249 126.002 122.820 -0.111 0.000 2.454 110 A HA 0.768 5.088 4.320 -0.000 0.000 0.302 110 A C -0.767 176.811 177.584 -0.009 0.000 1.079 110 A CA -0.765 51.252 52.037 -0.033 0.000 0.731 110 A CB 2.048 21.099 19.000 0.085 0.000 1.299 110 A HN 0.834 nan 8.150 nan 0.000 0.413 111 Q N 1.041 120.872 119.800 0.052 0.000 2.293 111 Q HA 0.541 4.880 4.340 -0.000 0.000 0.261 111 Q C -1.119 174.964 176.000 0.138 0.000 0.960 111 Q CA -0.619 55.291 55.803 0.178 0.000 0.882 111 Q CB 1.695 30.567 28.738 0.225 0.000 1.275 111 Q HN 0.591 nan 8.270 nan 0.000 0.445 112 V N 4.558 124.562 119.914 0.149 0.000 2.585 112 V HA -0.015 4.105 4.120 -0.000 0.000 0.296 112 V C 1.127 177.271 176.094 0.082 0.000 1.035 112 V CA 0.326 62.690 62.300 0.105 0.000 1.084 112 V CB 0.908 32.790 31.823 0.097 0.000 0.953 112 V HN 0.803 nan 8.190 nan 0.000 0.483 113 V N 1.968 121.918 119.914 0.059 0.000 3.379 113 V HA 0.776 4.896 4.120 -0.000 0.000 0.249 113 V C 0.578 176.691 176.094 0.032 0.000 1.184 113 V CA 0.872 63.197 62.300 0.043 0.000 1.106 113 V CB 0.241 32.083 31.823 0.031 0.000 0.826 113 V HN 1.090 nan 8.190 nan 0.000 0.465 114 A N -0.042 122.797 122.820 0.032 0.000 2.586 114 A HA 0.786 5.106 4.320 -0.000 0.000 0.291 114 A C -0.982 176.619 177.584 0.029 0.000 1.062 114 A CA 0.060 52.112 52.037 0.025 0.000 0.666 114 A CB 1.554 20.563 19.000 0.015 0.000 1.281 114 A HN 1.531 nan 8.150 nan 0.000 0.421 115 V N -1.203 118.725 119.914 0.025 0.000 3.040 115 V HA 0.980 5.100 4.120 -0.000 0.000 0.312 115 V C 0.457 176.564 176.094 0.021 0.000 1.115 115 V CA -0.147 62.169 62.300 0.027 0.000 0.998 115 V CB 1.364 33.205 31.823 0.030 0.000 1.042 115 V HN 1.998 nan 8.190 nan 0.000 0.433 116 G N 1.282 110.096 108.800 0.022 0.000 2.569 116 G HA2 0.393 4.353 3.960 -0.000 0.000 0.249 116 G HA3 0.393 4.353 3.960 -0.000 0.000 0.249 116 G C 0.866 175.775 174.900 0.015 0.000 1.216 116 G CA 0.257 45.368 45.100 0.017 0.000 0.845 116 G HN 1.253 nan 8.290 nan 0.000 0.568 117 S N 0.833 116.540 115.700 0.011 0.000 2.422 117 S HA -0.252 4.218 4.470 -0.000 0.000 0.241 117 S C 1.324 175.931 174.600 0.010 0.000 1.076 117 S CA 1.900 60.106 58.200 0.009 0.000 1.066 117 S CB -0.301 62.904 63.200 0.007 0.000 0.890 117 S HN 0.891 nan 8.310 nan 0.000 0.465 118 N N 0.120 118.827 118.700 0.012 0.000 2.813 118 N HA 0.342 5.082 4.740 -0.000 0.000 0.282 118 N C -1.391 174.128 175.510 0.015 0.000 1.748 118 N CA -0.349 52.709 53.050 0.012 0.000 0.860 118 N CB 0.318 38.811 38.487 0.010 0.000 1.204 118 N HN 0.057 nan 8.380 nan 0.000 0.490 119 V N 0.778 120.702 119.914 0.017 0.000 2.384 119 V HA 0.357 4.477 4.120 -0.000 0.000 0.287 119 V C 1.085 177.189 176.094 0.018 0.000 1.020 119 V CA -0.388 61.925 62.300 0.021 0.000 0.850 119 V CB 1.366 33.205 31.823 0.027 0.000 0.987 119 V HN 0.656 nan 8.190 nan 0.000 0.436 120 T N 3.159 117.724 114.554 0.017 0.000 3.046 120 T HA 0.080 4.430 4.350 -0.000 0.000 0.242 120 T C 1.671 176.379 174.700 0.014 0.000 1.018 120 T CA 1.240 63.349 62.100 0.014 0.000 1.131 120 T CB -0.034 68.841 68.868 0.011 0.000 0.904 120 T HN 0.765 nan 8.240 nan 0.000 0.459 121 G N 0.905 109.715 108.800 0.017 0.000 2.813 121 G HA2 0.332 4.292 3.960 -0.000 0.000 0.209 121 G HA3 0.332 4.292 3.960 -0.000 0.000 0.209 121 G C 0.147 175.059 174.900 0.021 0.000 1.150 121 G CA 0.055 45.165 45.100 0.017 0.000 0.785 121 G HN 0.508 nan 8.290 nan 0.000 0.535 122 L N 0.624 121.863 121.223 0.027 0.000 2.381 122 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 122 L C -0.816 176.073 176.870 0.032 0.000 0.988 122 L CA -1.072 53.789 54.840 0.035 0.000 0.824 122 L CB 2.443 44.531 42.059 0.049 0.000 1.263 122 L HN 0.011 nan 8.230 nan 0.000 0.410 123 K N 2.021 122.439 120.400 0.030 0.000 2.267 123 K HA 0.734 5.054 4.320 -0.000 0.000 0.246 123 K C -2.825 173.795 176.600 0.034 0.000 0.954 123 K CA -2.155 54.147 56.287 0.025 0.000 0.824 123 K CB 0.986 33.494 32.500 0.014 0.000 1.167 123 K HN 0.071 nan 8.250 nan 0.000 0.431 124 P HA -0.027 nan 4.420 nan 0.000 0.266 124 P C 0.614 177.939 177.300 0.043 0.000 1.193 124 P CA 1.102 64.228 63.100 0.043 0.000 0.770 124 P CB 0.497 32.217 31.700 0.034 0.000 0.836 125 G N 0.821 109.662 108.800 0.067 0.000 2.195 125 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.246 125 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.246 125 G C -0.061 174.880 174.900 0.068 0.000 0.984 125 G CA -0.267 44.871 45.100 0.063 0.000 0.633 125 G HN 0.501 nan 8.290 nan 0.000 0.525 126 D N -0.379 120.076 120.400 0.093 0.000 2.339 126 D HA 0.451 5.091 4.640 -0.000 0.000 0.245 126 D C 0.021 176.493 176.300 0.286 0.000 1.115 126 D CA -0.003 54.062 54.000 0.109 0.000 0.917 126 D CB 0.489 41.339 40.800 0.084 0.000 1.192 126 D HN 0.139 nan 8.370 nan 0.000 0.428 127 W N 1.826 123.134 121.300 0.012 0.000 2.361 127 W HA 0.390 5.050 4.660 -0.000 0.000 0.309 127 W C -0.206 176.322 176.519 0.015 0.000 1.122 127 W CA -0.929 56.426 57.345 0.017 0.000 1.208 127 W CB 0.599 30.064 29.460 0.010 0.000 1.246 127 W HN -0.005 nan 8.180 nan 0.000 0.490 128 V N 3.529 123.549 119.914 0.178 0.000 2.914 128 V HA 0.830 4.950 4.120 -0.000 0.000 0.314 128 V C -0.504 175.618 176.094 0.047 0.000 1.084 128 V CA -1.352 61.009 62.300 0.102 0.000 0.963 128 V CB 1.777 33.661 31.823 0.101 0.000 1.025 128 V HN 0.434 nan 8.190 nan 0.000 0.432 129 I N -0.908 119.686 120.570 0.039 0.000 2.934 129 I HA 0.862 5.032 4.170 -0.000 0.000 0.306 129 I C -2.963 173.181 176.117 0.046 0.000 1.110 129 I CA -2.798 58.524 61.300 0.037 0.000 1.019 129 I CB 2.287 40.319 38.000 0.053 0.000 1.227 129 I HN 0.374 nan 8.210 nan 0.000 0.434 130 P HA 0.191 nan 4.420 nan 0.000 0.271 130 P C 0.120 177.498 177.300 0.129 0.000 1.216 130 P CA -0.131 62.958 63.100 -0.018 0.000 0.776 130 P CB 1.329 32.981 31.700 -0.080 0.000 0.881 131 A N 2.636 125.508 122.820 0.087 0.000 1.968 131 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 131 A C 1.022 178.622 177.584 0.027 0.000 1.169 131 A CA 1.510 53.658 52.037 0.184 0.000 0.638 131 A CB -0.472 18.588 19.000 0.099 0.000 0.812 131 A HN 0.578 nan 8.150 nan 0.000 0.446 132 N N -2.836 115.831 118.700 -0.055 0.000 2.853 132 N HA 0.568 5.308 4.740 -0.000 0.000 0.258 132 N C -0.724 174.722 175.510 -0.108 0.000 1.444 132 N CA 0.172 53.147 53.050 -0.126 0.000 0.837 132 N CB 1.451 39.856 38.487 -0.137 0.000 1.489 132 N HN 0.193 nan 8.380 nan 0.000 0.529 133 A N -0.769 121.984 122.820 -0.111 0.000 2.327 133 A HA 0.532 4.852 4.320 -0.000 0.000 0.255 133 A C 1.178 178.730 177.584 -0.053 0.000 1.099 133 A CA 0.840 52.840 52.037 -0.061 0.000 0.801 133 A CB -0.535 18.465 19.000 0.001 0.000 1.062 133 A HN 1.325 nan 8.150 nan 0.000 0.496 134 G N -1.102 107.672 108.800 -0.043 0.000 2.194 134 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 134 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 134 G C 0.868 175.733 174.900 -0.058 0.000 0.987 134 G CA 0.390 45.473 45.100 -0.029 0.000 0.635 134 G HN 0.659 nan 8.290 nan 0.000 0.520 135 L N 0.723 121.879 121.223 -0.111 0.000 2.046 135 L HA 0.266 4.606 4.340 -0.000 0.000 0.208 135 L C 1.837 178.689 176.870 -0.029 0.000 1.077 135 L CA 1.963 56.706 54.840 -0.160 0.000 0.747 135 L CB -0.543 41.293 42.059 -0.372 0.000 0.896 135 L HN 1.463 nan 8.230 nan 0.000 0.432 136 G N -0.192 108.577 108.800 -0.051 0.000 2.884 136 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.261 136 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.261 136 G C 0.516 175.463 174.900 0.078 0.000 1.025 136 G CA 0.243 45.334 45.100 -0.014 0.000 1.228 136 G HN 0.339 nan 8.290 nan 0.000 0.558 137 T N -2.776 111.768 114.554 -0.017 0.000 3.057 137 T HA 0.095 4.445 4.350 -0.000 0.000 0.254 137 T C 0.876 175.748 174.700 0.287 0.000 1.094 137 T CA 0.553 62.734 62.100 0.136 0.000 1.088 137 T CB 0.155 69.087 68.868 0.106 0.000 0.934 137 T HN 0.509 nan 8.240 nan 0.000 0.497 138 W N 5.090 126.424 121.300 0.056 0.000 1.371 138 W HA 0.454 5.114 4.660 -0.000 0.000 0.482 138 W C 0.552 177.076 176.519 0.008 0.000 0.640 138 W CA -1.441 55.917 57.345 0.023 0.000 2.164 138 W CB -1.372 28.091 29.460 0.004 0.000 1.613 138 W HN 0.447 nan 8.180 nan 0.000 0.212 139 R N -1.732 118.894 120.500 0.211 0.000 2.664 139 R HA 0.335 4.675 4.340 -0.000 0.000 0.266 139 R C 0.917 177.261 176.300 0.073 0.000 1.046 139 R CA -0.280 55.886 56.100 0.110 0.000 0.885 139 R CB 0.548 30.898 30.300 0.083 0.000 1.254 139 R HN -0.032 nan 8.270 nan 0.000 0.465 140 T N -2.052 112.524 114.554 0.037 0.000 2.788 140 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 140 T C 0.387 175.094 174.700 0.011 0.000 1.044 140 T CA 1.313 63.426 62.100 0.022 0.000 1.139 140 T CB -0.062 68.813 68.868 0.011 0.000 0.867 140 T HN 0.649 nan 8.240 nan 0.000 0.454 141 E N -0.726 119.467 120.200 -0.013 0.000 2.372 141 E HA 0.622 4.972 4.350 -0.000 0.000 0.279 141 E C -1.758 174.765 176.600 -0.128 0.000 0.946 141 E CA -0.711 55.660 56.400 -0.048 0.000 0.769 141 E CB 2.105 31.780 29.700 -0.041 0.000 1.230 141 E HN 0.461 nan 8.360 nan 0.000 0.442 142 A N 1.550 124.232 122.820 -0.230 0.000 2.602 142 A HA 0.698 5.018 4.320 -0.000 0.000 0.290 142 A C -1.680 175.607 177.584 -0.495 0.000 1.114 142 A CA -0.549 51.194 52.037 -0.490 0.000 0.683 142 A CB 1.875 20.268 19.000 -1.012 0.000 1.281 142 A HN 0.468 nan 8.150 nan 0.000 0.416 143 V N 0.946 120.531 119.914 -0.549 0.000 2.407 143 V HA 0.821 4.941 4.120 -0.000 0.000 0.291 143 V C -1.899 174.006 176.094 -0.315 0.000 1.018 143 V CA -0.512 61.609 62.300 -0.299 0.000 0.842 143 V CB 0.410 32.141 31.823 -0.152 0.000 0.996 143 V HN 0.664 nan 8.190 nan 0.000 0.426 144 F N 3.696 123.654 119.950 0.012 0.000 2.561 144 F HA 0.638 5.165 4.527 -0.000 0.000 0.321 144 F C 0.656 176.464 175.800 0.013 0.000 1.065 144 F CA -0.604 57.403 58.000 0.012 0.000 0.934 144 F CB 2.235 41.245 39.000 0.017 0.000 1.215 144 F HN 0.630 nan 8.300 nan 0.000 0.471 145 S N 1.145 116.987 115.700 0.236 0.000 2.560 145 S HA 0.007 4.477 4.470 -0.000 0.000 0.284 145 S C 1.163 175.829 174.600 0.110 0.000 1.327 145 S CA -0.051 58.223 58.200 0.123 0.000 1.055 145 S CB 0.482 63.731 63.200 0.081 0.000 0.868 145 S HN 0.866 nan 8.310 nan 0.000 0.506 146 E N 2.388 122.636 120.200 0.080 0.000 2.333 146 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 146 E C 1.113 177.741 176.600 0.047 0.000 1.007 146 E CA 1.448 57.889 56.400 0.067 0.000 0.845 146 E CB -0.143 29.589 29.700 0.053 0.000 0.766 146 E HN 0.961 nan 8.360 nan 0.000 0.507 147 E N -0.178 120.043 120.200 0.036 0.000 2.474 147 E HA 0.096 4.446 4.350 -0.000 0.000 0.194 147 E C 1.587 178.194 176.600 0.011 0.000 1.041 147 E CA 0.451 56.865 56.400 0.023 0.000 0.874 147 E CB 0.345 30.054 29.700 0.015 0.000 0.914 147 E HN 0.289 nan 8.360 nan 0.000 0.498 148 A N 1.140 123.957 122.820 -0.004 0.000 2.251 148 A HA 0.234 4.554 4.320 -0.000 0.000 0.209 148 A C 0.778 178.319 177.584 -0.073 0.000 1.187 148 A CA 0.087 52.088 52.037 -0.060 0.000 0.823 148 A CB -0.031 18.899 19.000 -0.118 0.000 0.846 148 A HN 0.098 nan 8.150 nan 0.000 0.486 149 L N -0.758 120.458 121.223 -0.011 0.000 2.323 149 L HA 0.719 5.059 4.340 -0.000 0.000 0.265 149 L C -0.859 176.036 176.870 0.042 0.000 1.012 149 L CA -1.047 53.799 54.840 0.011 0.000 0.820 149 L CB 2.124 44.208 42.059 0.042 0.000 1.334 149 L HN 0.173 nan 8.230 nan 0.000 0.427 150 I N 1.097 121.691 120.570 0.039 0.000 2.610 150 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 150 I C -0.576 175.538 176.117 -0.006 0.000 1.163 150 I CA -0.322 60.981 61.300 0.006 0.000 1.044 150 I CB 2.028 40.008 38.000 -0.035 0.000 1.251 150 I HN 0.679 nan 8.210 nan 0.000 0.424 151 Q N 5.871 125.673 119.800 0.002 0.000 2.352 151 Q HA 0.624 4.964 4.340 -0.000 0.000 0.260 151 Q C -1.117 174.887 176.000 0.007 0.000 0.976 151 Q CA -0.305 55.515 55.803 0.030 0.000 0.881 151 Q CB 1.086 29.841 28.738 0.029 0.000 1.235 151 Q HN 0.688 nan 8.270 nan 0.000 0.419 152 V N 1.030 120.987 119.914 0.072 0.000 2.960 152 V HA 0.740 4.860 4.120 -0.000 0.000 0.315 152 V C -2.623 173.538 176.094 0.112 0.000 1.087 152 V CA -2.702 59.641 62.300 0.071 0.000 0.982 152 V CB 1.393 33.279 31.823 0.105 0.000 1.039 152 V HN 0.784 nan 8.190 nan 0.000 0.437 153 P HA 0.303 nan 4.420 nan 0.000 0.271 153 P C 0.392 177.695 177.300 0.006 0.000 1.218 153 P CA -0.038 63.064 63.100 0.003 0.000 0.780 153 P CB 0.963 32.654 31.700 -0.015 0.000 0.901 154 S N -0.476 115.052 115.700 -0.287 0.000 2.577 154 S HA -0.009 4.461 4.470 -0.000 0.000 0.219 154 S C 0.757 174.978 174.600 -0.631 0.000 0.962 154 S CA -0.170 57.470 58.200 -0.933 0.000 0.921 154 S CB -0.426 61.918 63.200 -1.426 0.000 0.789 154 S HN 0.543 nan 8.310 nan 0.000 0.497 155 D N 2.025 122.268 120.400 -0.262 0.000 2.336 155 D HA 0.113 4.753 4.640 -0.000 0.000 0.228 155 D C 0.524 176.797 176.300 -0.045 0.000 1.120 155 D CA -0.423 53.486 54.000 -0.152 0.000 0.839 155 D CB -0.379 40.356 40.800 -0.109 0.000 0.932 155 D HN 0.604 nan 8.370 nan 0.000 0.509 156 I N -3.505 117.082 120.570 0.029 0.000 2.863 156 I HA 0.585 4.755 4.170 -0.000 0.000 0.311 156 I C -2.649 173.591 176.117 0.205 0.000 1.026 156 I CA -2.941 58.426 61.300 0.111 0.000 1.077 156 I CB 1.102 39.179 38.000 0.128 0.000 1.262 156 I HN -0.409 nan 8.210 nan 0.000 0.461 157 P HA 0.040 nan 4.420 nan 0.000 0.268 157 P C 0.489 177.911 177.300 0.205 0.000 1.204 157 P CA -0.307 62.890 63.100 0.162 0.000 0.768 157 P CB 0.693 32.449 31.700 0.092 0.000 0.842 158 L N 3.627 124.979 121.223 0.215 0.000 2.043 158 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 158 L C 2.079 178.922 176.870 -0.046 0.000 1.075 158 L CA 1.947 56.797 54.840 0.016 0.000 0.752 158 L CB -1.089 40.967 42.059 -0.006 0.000 0.891 158 L HN 0.365 nan 8.230 nan 0.000 0.432 159 Q N -1.301 118.505 119.800 0.010 0.000 2.181 159 Q HA -0.180 4.160 4.340 -0.000 0.000 0.205 159 Q C 2.266 178.274 176.000 0.014 0.000 0.980 159 Q CA 1.771 57.577 55.803 0.005 0.000 0.862 159 Q CB -0.478 28.273 28.738 0.021 0.000 0.905 159 Q HN 0.549 nan 8.270 nan 0.000 0.429 160 S N 0.787 116.509 115.700 0.037 0.000 2.371 160 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 160 S C 2.092 176.714 174.600 0.036 0.000 1.029 160 S CA 0.818 59.044 58.200 0.042 0.000 0.978 160 S CB -0.125 63.110 63.200 0.058 0.000 0.833 160 S HN 0.518 nan 8.310 nan 0.000 0.466 161 A N 1.479 124.321 122.820 0.036 0.000 1.933 161 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 161 A C 2.279 179.839 177.584 -0.039 0.000 1.175 161 A CA 1.681 53.726 52.037 0.013 0.000 0.628 161 A CB -0.960 18.037 19.000 -0.004 0.000 0.814 161 A HN 0.511 nan 8.150 nan 0.000 0.444 162 A N -0.591 122.185 122.820 -0.073 0.000 2.015 162 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 162 A C 1.993 179.583 177.584 0.009 0.000 1.163 162 A CA 2.087 54.093 52.037 -0.053 0.000 0.646 162 A CB -0.764 18.198 19.000 -0.064 0.000 0.806 162 A HN 0.802 nan 8.150 nan 0.000 0.448 163 T N -3.901 110.666 114.554 0.022 0.000 3.182 163 T HA 0.334 4.684 4.350 -0.000 0.000 0.277 163 T C 1.075 175.808 174.700 0.054 0.000 1.013 163 T CA 0.177 62.304 62.100 0.046 0.000 0.900 163 T CB 0.142 69.037 68.868 0.045 0.000 1.098 163 T HN 0.068 nan 8.240 nan 0.000 0.543 164 L N 2.006 123.260 121.223 0.053 0.000 2.162 164 L HA 0.448 4.788 4.340 -0.000 0.000 0.205 164 L C 2.419 179.350 176.870 0.102 0.000 1.086 164 L CA 1.605 56.480 54.840 0.059 0.000 0.778 164 L CB -0.807 41.276 42.059 0.041 0.000 0.928 164 L HN 0.412 nan 8.230 nan 0.000 0.446 165 G N -1.674 107.210 108.800 0.140 0.000 2.559 165 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 165 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 165 G C 1.083 176.094 174.900 0.185 0.000 1.126 165 G CA 1.094 46.346 45.100 0.253 0.000 0.778 165 G HN 0.317 nan 8.290 nan 0.000 0.543 166 V N 0.238 120.227 119.914 0.125 0.000 3.669 166 V HA 0.067 4.186 4.120 -0.000 0.000 0.203 166 V C 2.171 178.323 176.094 0.097 0.000 1.149 166 V CA 0.512 62.878 62.300 0.109 0.000 1.346 166 V CB -0.423 31.465 31.823 0.109 0.000 1.510 166 V HN 0.117 nan 8.190 nan 0.000 0.506 167 N N 1.089 119.842 118.700 0.087 0.000 2.069 167 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 167 N C -0.819 174.708 175.510 0.028 0.000 1.031 167 N CA 1.992 55.081 53.050 0.065 0.000 0.852 167 N CB -1.636 36.894 38.487 0.071 0.000 1.018 167 N HN 0.383 nan 8.380 nan 0.000 0.423 168 P HA 0.078 nan 4.420 nan 0.000 0.221 168 P C 1.143 178.452 177.300 0.015 0.000 1.150 168 P CA 0.687 63.798 63.100 0.019 0.000 0.800 168 P CB 0.060 31.770 31.700 0.018 0.000 0.787 169 C N -1.369 117.947 119.300 0.027 0.000 2.466 169 C HA -0.077 4.383 4.460 -0.000 0.000 0.278 169 C C 2.687 177.638 174.990 -0.065 0.000 1.288 169 C CA 1.554 60.573 59.018 0.002 0.000 1.722 169 C CB -1.735 26.038 27.740 0.055 0.000 2.017 169 C HN 0.274 nan 8.230 nan 0.000 0.488 170 T N 1.426 115.964 114.554 -0.026 0.000 2.674 170 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 170 T C 2.186 176.700 174.700 -0.310 0.000 1.039 170 T CA 1.800 63.847 62.100 -0.087 0.000 1.150 170 T CB -0.599 68.291 68.868 0.037 0.000 0.864 170 T HN 0.619 nan 8.240 nan 0.000 0.427 171 A N 0.746 123.441 122.820 -0.208 0.000 1.884 171 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 171 A C 2.111 179.587 177.584 -0.181 0.000 1.197 171 A CA 2.131 54.045 52.037 -0.205 0.000 0.637 171 A CB -1.278 17.665 19.000 -0.095 0.000 0.827 171 A HN 0.582 nan 8.150 nan 0.000 0.450 172 Y N 0.507 120.671 120.300 -0.227 0.000 2.070 172 Y HA -0.242 4.308 4.550 -0.000 0.000 0.280 172 Y C 2.660 178.381 175.900 -0.299 0.000 1.148 172 Y CA 2.250 60.221 58.100 -0.215 0.000 1.125 172 Y CB -0.269 38.085 38.460 -0.177 0.000 0.975 172 Y HN 0.206 nan 8.280 nan 0.000 0.492 173 R N -0.182 120.097 120.500 -0.368 0.000 2.113 173 R HA -0.250 4.090 4.340 -0.000 0.000 0.244 173 R C 2.305 178.244 176.300 -0.601 0.000 1.142 173 R CA 2.165 57.909 56.100 -0.593 0.000 0.953 173 R CB -0.921 28.910 30.300 -0.781 0.000 0.860 173 R HN 0.487 nan 8.270 nan 0.000 0.438 174 M N 0.393 119.606 119.600 -0.645 0.000 2.213 174 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 174 M C 2.255 178.462 176.300 -0.155 0.000 1.062 174 M CA 1.348 56.437 55.300 -0.351 0.000 1.105 174 M CB -0.201 32.147 32.600 -0.421 0.000 1.385 174 M HN 0.113 nan 8.290 nan 0.000 0.417 175 L N -0.888 120.176 121.223 -0.265 0.000 2.179 175 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 175 L C 2.466 179.190 176.870 -0.244 0.000 1.096 175 L CA 0.533 55.240 54.840 -0.221 0.000 0.779 175 L CB -0.285 41.619 42.059 -0.259 0.000 0.922 175 L HN 0.360 nan 8.230 nan 0.000 0.443 176 M N -0.812 118.567 119.600 -0.368 0.000 2.257 176 M HA -0.042 4.438 4.480 -0.000 0.000 0.260 176 M C 1.595 177.760 176.300 -0.224 0.000 1.102 176 M CA 1.325 56.429 55.300 -0.328 0.000 1.169 176 M CB -0.981 31.344 32.600 -0.458 0.000 1.323 176 M HN 0.064 nan 8.290 nan 0.000 0.447 177 D N -0.225 119.999 120.400 -0.293 0.000 2.378 177 D HA -0.039 4.601 4.640 -0.000 0.000 0.222 177 D C 1.519 177.446 176.300 -0.622 0.000 0.980 177 D CA 0.958 54.700 54.000 -0.430 0.000 0.907 177 D CB -0.062 40.418 40.800 -0.535 0.000 0.899 177 D HN 0.279 nan 8.370 nan 0.000 0.527 178 F N 0.104 120.026 119.950 -0.046 0.000 2.577 178 F HA 0.243 4.770 4.527 0.000 0.000 0.276 178 F C 1.088 176.880 175.800 -0.013 0.000 1.032 178 F CA 0.038 58.031 58.000 -0.011 0.000 1.297 178 F CB 0.689 39.684 39.000 -0.008 0.000 1.061 178 F HN -0.334 nan 8.300 nan 0.000 0.680 179 E N 0.732 121.008 120.200 0.127 0.000 2.317 179 E HA 0.259 4.609 4.350 -0.000 0.000 0.270 179 E C -0.908 175.700 176.600 0.013 0.000 0.885 179 E CA -0.589 55.850 56.400 0.064 0.000 0.760 179 E CB 1.911 31.647 29.700 0.061 0.000 1.227 179 E HN 0.042 nan 8.360 nan 0.000 0.434 180 Q N 2.129 121.932 119.800 0.005 0.000 2.361 180 Q HA 0.332 4.672 4.340 -0.000 0.000 0.250 180 Q C -0.359 175.635 176.000 -0.010 0.000 1.023 180 Q CA -0.162 55.634 55.803 -0.011 0.000 0.915 180 Q CB 0.557 29.291 28.738 -0.006 0.000 1.238 180 Q HN 0.311 nan 8.270 nan 0.000 0.451 181 L N 2.352 123.562 121.223 -0.021 0.000 2.309 181 L HA 0.394 4.734 4.340 -0.000 0.000 0.282 181 L C 0.394 177.256 176.870 -0.014 0.000 1.036 181 L CA -0.537 54.294 54.840 -0.016 0.000 0.806 181 L CB 1.147 43.193 42.059 -0.021 0.000 1.220 181 L HN 0.315 nan 8.230 nan 0.000 0.429 182 Q N 2.474 122.271 119.800 -0.006 0.000 2.348 182 Q HA 0.455 4.795 4.340 -0.000 0.000 0.271 182 Q C -2.480 173.521 176.000 0.003 0.000 1.067 182 Q CA -2.113 53.690 55.803 -0.001 0.000 0.839 182 Q CB 2.328 31.066 28.738 -0.000 0.000 1.354 182 Q HN 0.284 nan 8.270 nan 0.000 0.447 183 P HA -0.034 nan 4.420 nan 0.000 0.262 183 P C 0.590 177.898 177.300 0.012 0.000 1.182 183 P CA 1.146 64.253 63.100 0.012 0.000 0.761 183 P CB 0.326 32.034 31.700 0.013 0.000 0.795 184 G N 2.010 110.821 108.800 0.018 0.000 2.279 184 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.223 184 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.223 184 G C 0.023 174.933 174.900 0.018 0.000 1.015 184 G CA -0.299 44.813 45.100 0.019 0.000 0.621 184 G HN 0.507 nan 8.290 nan 0.000 0.506 185 D N 1.263 121.670 120.400 0.012 0.000 2.368 185 D HA 0.510 5.150 4.640 -0.000 0.000 0.240 185 D C 0.935 177.251 176.300 0.027 0.000 1.169 185 D CA 1.016 55.021 54.000 0.009 0.000 0.906 185 D CB 1.443 42.245 40.800 0.004 0.000 1.187 185 D HN 0.667 nan 8.370 nan 0.000 0.435 186 S N -0.392 115.328 115.700 0.033 0.000 2.621 186 S HA 0.749 5.219 4.470 -0.000 0.000 0.302 186 S C -0.722 173.925 174.600 0.079 0.000 1.093 186 S CA -0.722 57.523 58.200 0.076 0.000 1.017 186 S CB 1.584 64.860 63.200 0.127 0.000 1.077 186 S HN 0.152 nan 8.310 nan 0.000 0.517 187 V N 2.404 122.375 119.914 0.095 0.000 2.686 187 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 187 V C -0.689 175.459 176.094 0.090 0.000 1.065 187 V CA -0.728 61.617 62.300 0.075 0.000 0.894 187 V CB 1.731 33.576 31.823 0.036 0.000 1.004 187 V HN 0.992 nan 8.190 nan 0.000 0.424 188 I N 4.563 125.185 120.570 0.086 0.000 2.441 188 I HA 0.672 4.842 4.170 -0.000 0.000 0.295 188 I C -0.469 175.671 176.117 0.038 0.000 0.994 188 I CA -0.196 61.137 61.300 0.054 0.000 1.144 188 I CB 1.783 39.816 38.000 0.057 0.000 1.314 188 I HN 1.002 nan 8.210 nan 0.000 0.445 189 Q N 5.449 125.266 119.800 0.028 0.000 2.501 189 Q HA 0.472 4.812 4.340 -0.000 0.000 0.288 189 Q C -1.951 174.070 176.000 0.035 0.000 1.051 189 Q CA -0.978 54.852 55.803 0.046 0.000 0.788 189 Q CB 2.141 30.917 28.738 0.063 0.000 1.469 189 Q HN 0.690 nan 8.270 nan 0.000 0.416 190 N N -0.024 118.705 118.700 0.048 0.000 2.531 190 N HA 0.593 5.333 4.740 -0.000 0.000 0.290 190 N C -0.526 175.013 175.510 0.048 0.000 1.257 190 N CA -0.061 53.005 53.050 0.026 0.000 0.863 190 N CB 1.485 39.970 38.487 -0.002 0.000 1.320 190 N HN 1.240 nan 8.380 nan 0.000 0.538 191 A N -0.827 122.012 122.820 0.032 0.000 2.791 191 A HA -0.188 4.132 4.320 -0.000 0.000 0.292 191 A C 0.994 178.623 177.584 0.075 0.000 1.487 191 A CA 0.924 52.989 52.037 0.046 0.000 0.760 191 A CB -2.633 16.386 19.000 0.031 0.000 1.031 191 A HN 0.743 nan 8.150 nan 0.000 0.503 192 S N -0.653 115.085 115.700 0.063 0.000 2.537 192 S HA -0.106 4.363 4.470 -0.000 0.000 0.240 192 S C 1.331 175.968 174.600 0.063 0.000 0.981 192 S CA 1.251 59.489 58.200 0.063 0.000 0.948 192 S CB -0.263 62.965 63.200 0.047 0.000 0.759 192 S HN 0.843 nan 8.310 nan 0.000 0.531 193 N N 1.556 120.296 118.700 0.067 0.000 2.236 193 N HA 0.077 4.817 4.740 -0.000 0.000 0.196 193 N C 0.403 175.957 175.510 0.073 0.000 1.114 193 N CA -0.044 53.046 53.050 0.066 0.000 0.859 193 N CB 0.168 38.698 38.487 0.072 0.000 0.982 193 N HN 0.405 nan 8.380 nan 0.000 0.493 194 S N -2.203 113.547 115.700 0.083 0.000 2.617 194 S HA 0.340 4.810 4.470 -0.000 0.000 0.259 194 S C 1.670 176.323 174.600 0.089 0.000 1.301 194 S CA -0.163 58.092 58.200 0.092 0.000 0.984 194 S CB 0.742 64.016 63.200 0.123 0.000 0.954 194 S HN 0.166 nan 8.310 nan 0.000 0.572 195 G N -0.108 108.747 108.800 0.092 0.000 2.440 195 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 195 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 195 G C 1.190 176.135 174.900 0.075 0.000 1.154 195 G CA 0.888 46.036 45.100 0.079 0.000 0.767 195 G HN 0.589 nan 8.290 nan 0.000 0.552 196 V N 1.409 121.384 119.914 0.101 0.000 2.307 196 V HA -0.018 4.101 4.120 -0.000 0.000 0.245 196 V C 3.141 179.253 176.094 0.029 0.000 1.045 196 V CA 1.947 64.275 62.300 0.048 0.000 1.024 196 V CB -0.998 30.839 31.823 0.023 0.000 0.651 196 V HN 0.433 nan 8.190 nan 0.000 0.449 197 G N -1.281 107.572 108.800 0.089 0.000 2.446 197 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 197 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 197 G C 1.513 176.439 174.900 0.045 0.000 1.168 197 G CA 0.851 45.994 45.100 0.072 0.000 0.771 197 G HN 0.504 nan 8.290 nan 0.000 0.551 198 Q N -0.012 119.818 119.800 0.049 0.000 2.096 198 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 198 Q C 3.000 179.018 176.000 0.029 0.000 0.982 198 Q CA 1.417 57.244 55.803 0.039 0.000 0.850 198 Q CB -0.267 28.496 28.738 0.042 0.000 0.901 198 Q HN 0.496 nan 8.270 nan 0.000 0.422 199 A N -0.193 122.642 122.820 0.025 0.000 1.969 199 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 199 A C 2.216 179.805 177.584 0.009 0.000 1.169 199 A CA 0.974 53.021 52.037 0.017 0.000 0.635 199 A CB -0.416 18.592 19.000 0.014 0.000 0.810 199 A HN 0.232 nan 8.150 nan 0.000 0.445 200 V N -0.159 119.751 119.914 -0.006 0.000 2.427 200 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 200 V C 2.371 178.468 176.094 0.005 0.000 1.051 200 V CA 1.892 64.181 62.300 -0.018 0.000 1.048 200 V CB -0.513 31.287 31.823 -0.039 0.000 0.666 200 V HN 0.582 nan 8.190 nan 0.000 0.456 201 I N -0.392 120.188 120.570 0.017 0.000 2.179 201 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 201 I C 2.670 178.803 176.117 0.025 0.000 1.088 201 I CA 1.763 63.078 61.300 0.025 0.000 1.357 201 I CB -0.259 37.758 38.000 0.029 0.000 1.051 201 I HN 0.390 nan 8.210 nan 0.000 0.409 202 Q N 0.284 120.099 119.800 0.025 0.000 1.993 202 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 202 Q C 2.380 178.399 176.000 0.031 0.000 0.984 202 Q CA 1.690 57.508 55.803 0.026 0.000 0.837 202 Q CB -0.289 28.463 28.738 0.024 0.000 0.902 202 Q HN 0.468 nan 8.270 nan 0.000 0.423 203 I N 1.260 121.852 120.570 0.037 0.000 2.151 203 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 203 I C 2.514 178.659 176.117 0.046 0.000 1.080 203 I CA 1.265 62.601 61.300 0.059 0.000 1.339 203 I CB -0.503 37.551 38.000 0.091 0.000 1.039 203 I HN 0.207 nan 8.210 nan 0.000 0.409 204 A N 0.635 123.471 122.820 0.025 0.000 1.851 204 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 204 A C 2.560 180.160 177.584 0.027 0.000 1.195 204 A CA 2.327 54.375 52.037 0.018 0.000 0.622 204 A CB -1.260 17.750 19.000 0.016 0.000 0.831 204 A HN 0.441 nan 8.150 nan 0.000 0.444 205 A N -0.116 122.722 122.820 0.030 0.000 1.869 205 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 205 A C 2.484 180.086 177.584 0.029 0.000 1.203 205 A CA 2.797 54.852 52.037 0.030 0.000 0.638 205 A CB -1.312 17.704 19.000 0.028 0.000 0.831 205 A HN 1.389 nan 8.150 nan 0.000 0.450 206 A N -1.958 120.881 122.820 0.031 0.000 2.234 206 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 206 A C 1.710 179.316 177.584 0.037 0.000 1.167 206 A CA 1.464 53.520 52.037 0.032 0.000 0.698 206 A CB -0.316 18.704 19.000 0.034 0.000 0.779 206 A HN 0.407 nan 8.150 nan 0.000 0.475 207 L N -2.106 119.139 121.223 0.036 0.000 2.590 207 L HA 0.313 4.653 4.340 -0.000 0.000 0.227 207 L C 1.567 178.451 176.870 0.023 0.000 1.099 207 L CA 1.105 55.965 54.840 0.032 0.000 0.872 207 L CB -0.292 41.782 42.059 0.024 0.000 1.088 207 L HN 0.639 nan 8.230 nan 0.000 0.479 208 G N -0.007 108.808 108.800 0.025 0.000 2.142 208 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 208 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 208 G C 0.066 174.981 174.900 0.025 0.000 1.015 208 G CA 0.296 45.410 45.100 0.024 0.000 0.716 208 G HN 0.248 nan 8.290 nan 0.000 0.508 209 L N -0.191 121.048 121.223 0.027 0.000 2.334 209 L HA 0.768 5.108 4.340 -0.000 0.000 0.270 209 L C 0.749 177.648 176.870 0.049 0.000 1.018 209 L CA -1.354 53.505 54.840 0.032 0.000 0.811 209 L CB 1.222 43.293 42.059 0.022 0.000 1.271 209 L HN 0.114 nan 8.230 nan 0.000 0.443 210 R N 0.559 121.098 120.500 0.065 0.000 2.310 210 R HA 0.410 4.750 4.340 -0.000 0.000 0.324 210 R C -0.673 175.692 176.300 0.109 0.000 0.955 210 R CA -0.521 55.637 56.100 0.098 0.000 0.830 210 R CB 1.128 31.500 30.300 0.120 0.000 1.154 210 R HN 0.688 nan 8.270 nan 0.000 0.458 211 T N 0.200 114.818 114.554 0.108 0.000 2.829 211 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 211 T C 0.166 174.935 174.700 0.115 0.000 0.990 211 T CA -0.938 61.218 62.100 0.094 0.000 1.028 211 T CB 0.990 69.897 68.868 0.065 0.000 0.951 211 T HN 0.567 nan 8.240 nan 0.000 0.460 212 I N 1.532 122.144 120.570 0.071 0.000 2.382 212 I HA 0.497 4.667 4.170 -0.000 0.000 0.285 212 I C -1.052 175.065 176.117 0.000 0.000 1.007 212 I CA -1.056 60.255 61.300 0.017 0.000 1.142 212 I CB 1.173 39.065 38.000 -0.180 0.000 1.289 212 I HN 0.668 nan 8.210 nan 0.000 0.453 213 N N 6.215 124.930 118.700 0.025 0.000 2.408 213 N HA 0.437 5.177 4.740 -0.000 0.000 0.280 213 N C -1.079 174.432 175.510 0.001 0.000 1.002 213 N CA -0.761 52.300 53.050 0.018 0.000 0.907 213 N CB 2.683 41.191 38.487 0.035 0.000 1.161 213 N HN 0.399 nan 8.380 nan 0.000 0.488 214 V N 2.325 122.236 119.914 -0.007 0.000 2.407 214 V HA 0.266 4.386 4.120 -0.000 0.000 0.278 214 V C 0.500 176.598 176.094 0.007 0.000 1.037 214 V CA -0.659 61.632 62.300 -0.015 0.000 0.900 214 V CB 1.232 33.037 31.823 -0.030 0.000 0.983 214 V HN 0.477 nan 8.190 nan 0.000 0.459 215 V N 2.886 122.807 119.914 0.010 0.000 2.815 215 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 215 V C 0.036 176.152 176.094 0.037 0.000 1.064 215 V CA -1.263 61.055 62.300 0.031 0.000 0.952 215 V CB 1.616 33.459 31.823 0.032 0.000 1.020 215 V HN 0.764 nan 8.190 nan 0.000 0.439 216 R N 1.041 121.585 120.500 0.074 0.000 2.738 216 R HA 0.211 4.551 4.340 -0.000 0.000 0.268 216 R C -0.129 176.223 176.300 0.087 0.000 1.062 216 R CA -0.267 55.893 56.100 0.100 0.000 1.158 216 R CB 0.296 30.711 30.300 0.192 0.000 1.046 216 R HN 0.842 nan 8.270 nan 0.000 0.493 217 D N 2.273 122.718 120.400 0.075 0.000 2.390 217 D HA 0.060 4.700 4.640 -0.000 0.000 0.249 217 D C 0.045 176.345 176.300 0.001 0.000 1.144 217 D CA 0.594 54.611 54.000 0.029 0.000 0.880 217 D CB 0.786 41.601 40.800 0.024 0.000 1.182 217 D HN 0.378 nan 8.370 nan 0.000 0.451 218 R N 2.136 122.588 120.500 -0.081 0.000 2.799 218 R HA 0.390 4.730 4.340 -0.000 0.000 0.270 218 R C -2.449 173.751 176.300 -0.167 0.000 1.010 218 R CA -1.325 54.638 56.100 -0.228 0.000 0.916 218 R CB 0.693 30.805 30.300 -0.313 0.000 1.228 218 R HN -0.049 nan 8.270 nan 0.000 0.469 219 P HA -0.179 nan 4.420 nan 0.000 0.217 219 P C -0.078 177.167 177.300 -0.091 0.000 1.158 219 P CA 1.638 64.662 63.100 -0.127 0.000 0.887 219 P CB 0.082 31.699 31.700 -0.137 0.000 0.792 220 D N -1.530 118.813 120.400 -0.095 0.000 2.749 220 D HA 0.102 4.742 4.640 -0.000 0.000 0.338 220 D C 1.177 177.445 176.300 -0.053 0.000 1.236 220 D CA -0.234 53.728 54.000 -0.063 0.000 0.845 220 D CB -0.529 40.239 40.800 -0.054 0.000 1.080 220 D HN 0.005 nan 8.370 nan 0.000 0.497 221 I N -0.686 119.855 120.570 -0.049 0.000 2.761 221 I HA -0.254 3.916 4.170 -0.000 0.000 0.266 221 I C 1.854 177.959 176.117 -0.020 0.000 1.239 221 I CA 0.789 62.070 61.300 -0.032 0.000 1.451 221 I CB -0.321 37.664 38.000 -0.025 0.000 1.096 221 I HN 0.195 nan 8.210 nan 0.000 0.465 222 Q N 2.037 121.825 119.800 -0.021 0.000 2.187 222 Q HA -0.085 4.255 4.340 -0.000 0.000 0.199 222 Q C 2.066 178.059 176.000 -0.013 0.000 0.957 222 Q CA 1.408 57.203 55.803 -0.013 0.000 0.857 222 Q CB -0.054 28.676 28.738 -0.012 0.000 0.929 222 Q HN 0.404 nan 8.270 nan 0.000 0.453 223 K N -0.169 120.220 120.400 -0.017 0.000 2.026 223 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 223 K C 1.995 178.590 176.600 -0.008 0.000 1.048 223 K CA 1.236 57.514 56.287 -0.014 0.000 0.929 223 K CB -0.282 32.206 32.500 -0.020 0.000 0.713 223 K HN 0.288 nan 8.250 nan 0.000 0.439 224 L N 0.652 121.870 121.223 -0.009 0.000 2.012 224 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 224 L C 2.597 179.470 176.870 0.004 0.000 1.073 224 L CA 1.362 56.203 54.840 0.001 0.000 0.748 224 L CB -0.517 41.545 42.059 0.004 0.000 0.891 224 L HN 0.277 nan 8.230 nan 0.000 0.431 225 S N 0.137 115.838 115.700 0.001 0.000 2.369 225 S HA -0.285 4.185 4.470 -0.000 0.000 0.225 225 S C 1.408 176.008 174.600 -0.001 0.000 1.043 225 S CA 2.333 60.534 58.200 0.001 0.000 1.074 225 S CB -0.309 62.891 63.200 -0.001 0.000 0.962 225 S HN 0.537 nan 8.310 nan 0.000 0.433 226 D N 0.465 120.863 120.400 -0.003 0.000 2.123 226 D HA -0.059 4.581 4.640 -0.000 0.000 0.196 226 D C 2.319 178.619 176.300 -0.000 0.000 0.992 226 D CA 0.873 54.870 54.000 -0.004 0.000 0.833 226 D CB -0.174 40.623 40.800 -0.004 0.000 0.954 226 D HN 0.254 nan 8.370 nan 0.000 0.455 227 R N 0.212 120.714 120.500 0.003 0.000 2.088 227 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 227 R C 2.360 178.667 176.300 0.011 0.000 1.136 227 R CA 1.073 57.178 56.100 0.008 0.000 0.926 227 R CB -0.661 29.645 30.300 0.010 0.000 0.837 227 R HN 0.278 nan 8.270 nan 0.000 0.429 228 L N 0.547 121.778 121.223 0.013 0.000 2.093 228 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 228 L C 2.447 179.325 176.870 0.012 0.000 1.085 228 L CA 1.343 56.193 54.840 0.017 0.000 0.755 228 L CB -0.439 41.633 42.059 0.022 0.000 0.904 228 L HN 0.130 nan 8.230 nan 0.000 0.435 229 K N 0.155 120.557 120.400 0.004 0.000 2.152 229 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 229 K C 1.987 178.586 176.600 -0.001 0.000 1.048 229 K CA 1.629 57.913 56.287 -0.005 0.000 0.933 229 K CB -0.134 32.356 32.500 -0.017 0.000 0.721 229 K HN 0.271 nan 8.250 nan 0.000 0.447 230 S N 0.620 116.322 115.700 0.002 0.000 2.603 230 S HA 0.021 4.491 4.470 -0.000 0.000 0.220 230 S C 1.273 175.878 174.600 0.009 0.000 0.967 230 S CA 0.250 58.453 58.200 0.004 0.000 0.920 230 S CB 0.141 63.344 63.200 0.004 0.000 0.773 230 S HN 0.082 nan 8.310 nan 0.000 0.529 231 L N 0.960 122.191 121.223 0.012 0.000 2.529 231 L HA 0.381 4.721 4.340 -0.000 0.000 0.223 231 L C 1.670 178.550 176.870 0.018 0.000 1.113 231 L CA 1.048 55.897 54.840 0.016 0.000 0.861 231 L CB -0.499 41.572 42.059 0.020 0.000 1.012 231 L HN 0.458 nan 8.230 nan 0.000 0.461 232 G N -1.930 106.879 108.800 0.016 0.000 2.367 232 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.181 232 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.181 232 G C 0.585 175.499 174.900 0.023 0.000 1.000 232 G CA -0.129 44.983 45.100 0.019 0.000 0.693 232 G HN 0.578 nan 8.290 nan 0.000 0.480 233 A N 0.758 123.592 122.820 0.023 0.000 2.566 233 A HA 0.500 4.820 4.320 -0.000 0.000 0.245 233 A C 1.140 178.737 177.584 0.021 0.000 1.056 233 A CA 1.556 53.612 52.037 0.031 0.000 0.757 233 A CB 0.286 19.303 19.000 0.029 0.000 0.979 233 A HN 0.594 nan 8.150 nan 0.000 0.508 234 E N 1.688 121.922 120.200 0.058 0.000 2.051 234 E HA -0.053 4.297 4.350 -0.000 0.000 0.189 234 E C -0.028 176.492 176.600 -0.133 0.000 0.979 234 E CA 0.677 57.096 56.400 0.032 0.000 0.803 234 E CB 0.033 29.854 29.700 0.200 0.000 0.761 234 E HN 0.861 nan 8.360 nan 0.000 0.451 235 H N -0.541 118.545 119.070 0.026 0.000 2.600 235 H HA 0.401 4.957 4.556 -0.000 0.000 0.357 235 H C -1.248 174.080 175.328 0.001 0.000 1.106 235 H CA -0.813 55.246 56.048 0.018 0.000 1.193 235 H CB 2.131 31.901 29.762 0.012 0.000 1.594 235 H HN -0.087 nan 8.280 nan 0.000 0.526 236 V N 5.475 125.440 119.914 0.086 0.000 2.443 236 V HA 0.306 4.426 4.120 -0.000 0.000 0.293 236 V C 0.150 176.264 176.094 0.033 0.000 1.021 236 V CA -0.599 61.728 62.300 0.044 0.000 0.848 236 V CB 1.854 33.690 31.823 0.022 0.000 0.998 236 V HN 0.599 nan 8.190 nan 0.000 0.424 237 I N 2.930 123.502 120.570 0.002 0.000 3.042 237 I HA 0.730 4.900 4.170 -0.000 0.000 0.310 237 I C -0.121 175.970 176.117 -0.044 0.000 1.117 237 I CA -0.315 60.963 61.300 -0.037 0.000 1.003 237 I CB 2.974 40.917 38.000 -0.096 0.000 1.228 237 I HN 0.581 nan 8.210 nan 0.000 0.443 238 T N 2.632 117.151 114.554 -0.059 0.000 2.918 238 T HA 0.250 4.600 4.350 -0.000 0.000 0.283 238 T C 0.985 175.650 174.700 -0.057 0.000 1.001 238 T CA -0.584 61.490 62.100 -0.044 0.000 1.041 238 T CB 1.245 70.090 68.868 -0.038 0.000 1.028 238 T HN 0.570 nan 8.240 nan 0.000 0.511 239 E N 0.728 120.907 120.200 -0.035 0.000 2.219 239 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 239 E C 1.861 178.430 176.600 -0.051 0.000 0.998 239 E CA 1.025 57.403 56.400 -0.038 0.000 0.818 239 E CB 0.038 29.728 29.700 -0.017 0.000 0.741 239 E HN 0.647 nan 8.360 nan 0.000 0.477 240 E N 0.937 121.107 120.200 -0.051 0.000 2.008 240 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 240 E C 1.829 178.373 176.600 -0.094 0.000 0.986 240 E CA 0.630 56.996 56.400 -0.058 0.000 0.807 240 E CB 0.073 29.747 29.700 -0.043 0.000 0.766 240 E HN 0.349 nan 8.360 nan 0.000 0.450 241 E N 0.699 120.826 120.200 -0.121 0.000 2.233 241 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 241 E C 2.202 178.639 176.600 -0.272 0.000 1.004 241 E CA 0.871 57.146 56.400 -0.208 0.000 0.819 241 E CB -0.207 29.355 29.700 -0.231 0.000 0.738 241 E HN 0.169 nan 8.360 nan 0.000 0.478 242 L N 1.277 122.382 121.223 -0.197 0.000 2.095 242 L HA -0.065 4.275 4.340 -0.000 0.000 0.204 242 L C 1.838 178.632 176.870 -0.126 0.000 1.080 242 L CA 1.274 56.004 54.840 -0.182 0.000 0.759 242 L CB 0.089 42.064 42.059 -0.139 0.000 0.914 242 L HN -0.101 nan 8.230 nan 0.000 0.439 243 R N 0.638 121.083 120.500 -0.092 0.000 2.346 243 R HA 0.134 4.474 4.340 -0.000 0.000 0.225 243 R C 0.234 176.501 176.300 -0.055 0.000 0.987 243 R CA -0.051 56.013 56.100 -0.061 0.000 1.106 243 R CB -0.653 29.622 30.300 -0.043 0.000 1.090 243 R HN 0.438 nan 8.270 nan 0.000 0.502 244 R N 1.122 121.576 120.500 -0.077 0.000 2.519 244 R HA 0.206 4.546 4.340 -0.000 0.000 0.244 244 R C -1.364 174.915 176.300 -0.036 0.000 1.241 244 R CA -1.656 54.410 56.100 -0.057 0.000 1.120 244 R CB 0.022 30.276 30.300 -0.078 0.000 1.333 244 R HN -0.114 nan 8.270 nan 0.000 0.587 245 P HA 0.044 nan 4.420 nan 0.000 0.234 245 P C -0.342 176.982 177.300 0.040 0.000 1.175 245 P CA 0.731 63.840 63.100 0.015 0.000 0.801 245 P CB 0.371 32.085 31.700 0.023 0.000 0.891 246 E N 0.126 120.353 120.200 0.046 0.000 2.148 246 E HA 0.178 4.528 4.350 -0.000 0.000 0.308 246 E C 0.647 177.291 176.600 0.073 0.000 1.278 246 E CA 0.093 56.583 56.400 0.151 0.000 1.368 246 E CB -0.110 29.748 29.700 0.264 0.000 1.229 246 E HN 0.158 nan 8.360 nan 0.000 0.494 247 M N -0.578 119.070 119.600 0.080 0.000 1.957 247 M HA 0.058 4.538 4.480 -0.000 0.000 0.281 247 M C 1.102 177.489 176.300 0.145 0.000 1.076 247 M CA 0.293 55.612 55.300 0.032 0.000 1.083 247 M CB 0.265 32.822 32.600 -0.073 0.000 1.933 247 M HN 0.092 nan 8.290 nan 0.000 0.667 248 K N 0.666 121.139 120.400 0.121 0.000 2.442 248 K HA -0.022 4.298 4.320 -0.000 0.000 0.198 248 K C 0.838 177.524 176.600 0.144 0.000 1.044 248 K CA 0.879 57.237 56.287 0.120 0.000 0.948 248 K CB 0.164 32.712 32.500 0.080 0.000 0.762 248 K HN 0.427 nan 8.250 nan 0.000 0.472 249 N N -0.896 117.918 118.700 0.190 0.000 2.266 249 N HA 0.053 4.793 4.740 -0.000 0.000 0.217 249 N C 1.373 177.003 175.510 0.201 0.000 1.211 249 N CA 0.007 53.156 53.050 0.165 0.000 0.881 249 N CB 0.078 38.631 38.487 0.111 0.000 1.153 249 N HN -0.024 nan 8.380 nan 0.000 0.489 250 F N 1.503 121.492 119.950 0.064 0.000 2.095 250 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 250 F C 1.086 176.956 175.800 0.117 0.000 1.104 250 F CA 0.980 59.011 58.000 0.051 0.000 1.232 250 F CB -0.230 38.764 39.000 -0.010 0.000 0.987 250 F HN -0.043 nan 8.300 nan 0.000 0.475 251 F N 1.853 121.894 119.950 0.152 0.000 2.678 251 F HA 0.146 4.672 4.527 -0.000 0.000 0.358 251 F C 1.162 176.975 175.800 0.021 0.000 1.256 251 F CA 0.020 58.043 58.000 0.038 0.000 1.278 251 F CB -0.850 38.165 39.000 0.025 0.000 1.681 251 F HN 0.018 nan 8.300 nan 0.000 0.661 252 K N 0.206 120.704 120.400 0.163 0.000 2.556 252 K HA 0.034 4.354 4.320 -0.000 0.000 0.201 252 K C 0.959 177.568 176.600 0.015 0.000 1.423 252 K CA 0.475 56.794 56.287 0.052 0.000 1.010 252 K CB 0.594 33.123 32.500 0.047 0.000 1.409 252 K HN 0.249 nan 8.250 nan 0.000 0.538 253 D N 1.281 121.702 120.400 0.036 0.000 2.162 253 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 253 D C 1.056 177.368 176.300 0.019 0.000 0.964 253 D CA 0.784 54.798 54.000 0.024 0.000 0.847 253 D CB 0.075 40.896 40.800 0.036 0.000 0.988 253 D HN 0.196 nan 8.370 nan 0.000 0.480 254 M N 0.068 119.690 119.600 0.036 0.000 2.444 254 M HA 0.515 4.995 4.480 -0.000 0.000 0.319 254 M C -2.565 173.668 176.300 -0.112 0.000 1.183 254 M CA -2.220 53.088 55.300 0.014 0.000 1.032 254 M CB 0.809 33.464 32.600 0.091 0.000 1.569 254 M HN -0.329 nan 8.290 nan 0.000 0.468 255 P HA 0.107 nan 4.420 nan 0.000 0.271 255 P C -1.186 175.881 177.300 -0.388 0.000 1.216 255 P CA 0.113 63.097 63.100 -0.194 0.000 0.771 255 P CB 0.546 32.188 31.700 -0.097 0.000 0.864 256 Q N 3.457 122.954 119.800 -0.504 0.000 2.432 256 Q HA 0.124 4.464 4.340 -0.000 0.000 0.264 256 Q C -1.905 173.921 176.000 -0.291 0.000 1.035 256 Q CA -1.077 54.316 55.803 -0.683 0.000 0.908 256 Q CB -0.164 28.314 28.738 -0.432 0.000 1.280 256 Q HN 0.412 nan 8.270 nan 0.000 0.455 257 P HA 0.166 nan 4.420 nan 0.000 0.290 257 P C -0.610 176.701 177.300 0.019 0.000 1.276 257 P CA -0.357 62.764 63.100 0.034 0.000 0.808 257 P CB 1.009 32.815 31.700 0.178 0.000 0.966 258 R N 1.356 121.866 120.500 0.015 0.000 2.312 258 R HA 0.253 4.593 4.340 -0.000 0.000 0.205 258 R C 0.105 176.423 176.300 0.029 0.000 0.904 258 R CA -0.058 56.051 56.100 0.016 0.000 1.052 258 R CB -0.449 29.858 30.300 0.012 0.000 1.014 258 R HN 0.383 nan 8.270 nan 0.000 0.503 259 L N 0.427 121.670 121.223 0.034 0.000 2.381 259 L HA 0.641 4.981 4.340 -0.000 0.000 0.274 259 L C -1.344 175.544 176.870 0.030 0.000 0.988 259 L CA -0.786 54.070 54.840 0.027 0.000 0.824 259 L CB 1.965 44.038 42.059 0.023 0.000 1.263 259 L HN 0.028 nan 8.230 nan 0.000 0.410 260 A N 5.888 128.716 122.820 0.013 0.000 2.343 260 A HA 0.798 5.118 4.320 -0.000 0.000 0.316 260 A C -1.417 176.172 177.584 0.009 0.000 1.104 260 A CA -0.523 51.526 52.037 0.021 0.000 0.768 260 A CB 0.947 19.960 19.000 0.022 0.000 1.213 260 A HN 0.674 nan 8.150 nan 0.000 0.456 261 L N 2.609 123.856 121.223 0.040 0.000 2.298 261 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 261 L C -0.212 176.741 176.870 0.139 0.000 1.013 261 L CA -0.610 54.291 54.840 0.100 0.000 0.824 261 L CB 1.402 43.522 42.059 0.102 0.000 1.221 261 L HN 0.812 nan 8.230 nan 0.000 0.418 262 N N 1.815 120.582 118.700 0.113 0.000 2.321 262 N HA 0.362 5.102 4.740 -0.000 0.000 0.299 262 N C -0.308 175.073 175.510 -0.216 0.000 1.048 262 N CA -0.477 52.565 53.050 -0.013 0.000 0.836 262 N CB 1.976 40.441 38.487 -0.037 0.000 1.269 262 N HN 0.627 nan 8.380 nan 0.000 0.486 263 C N 2.687 121.809 119.300 -0.297 0.000 3.911 263 C HA 0.401 4.861 4.460 -0.000 0.000 0.318 263 C C 1.186 176.024 174.990 -0.253 0.000 1.643 263 C CA -0.067 58.654 59.018 -0.496 0.000 1.845 263 C CB -0.776 26.543 27.740 -0.702 0.000 2.981 263 C HN 0.635 nan 8.230 nan 0.000 0.656 264 V N 1.146 120.965 119.914 -0.158 0.000 2.484 264 V HA 0.528 4.648 4.120 -0.000 0.000 0.236 264 V C 1.633 177.671 176.094 -0.094 0.000 1.062 264 V CA 1.735 63.970 62.300 -0.109 0.000 1.081 264 V CB -0.826 30.953 31.823 -0.074 0.000 0.751 264 V HN 0.785 nan 8.190 nan 0.000 0.484 265 G N -1.174 107.578 108.800 -0.080 0.000 2.500 265 G HA2 0.358 4.318 3.960 -0.000 0.000 0.209 265 G HA3 0.358 4.318 3.960 -0.000 0.000 0.209 265 G C 0.535 175.405 174.900 -0.050 0.000 1.283 265 G CA -0.409 44.651 45.100 -0.066 0.000 0.960 265 G HN 1.642 nan 8.290 nan 0.000 0.528 266 G N -0.382 108.391 108.800 -0.044 0.000 2.651 266 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.315 266 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.315 266 G C 1.189 176.071 174.900 -0.030 0.000 1.258 266 G CA 1.656 46.735 45.100 -0.035 0.000 1.002 266 G HN 1.458 nan 8.290 nan 0.000 0.551 267 K N 0.030 120.414 120.400 -0.027 0.000 2.167 267 K HA 0.154 4.474 4.320 -0.000 0.000 0.203 267 K C 3.002 179.587 176.600 -0.025 0.000 1.052 267 K CA 1.196 57.469 56.287 -0.023 0.000 0.956 267 K CB -0.215 32.273 32.500 -0.020 0.000 0.735 267 K HN 0.344 nan 8.250 nan 0.000 0.451 268 S N 0.767 116.449 115.700 -0.029 0.000 2.353 268 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 268 S C 2.062 176.644 174.600 -0.030 0.000 1.035 268 S CA 2.100 60.282 58.200 -0.031 0.000 1.025 268 S CB -0.364 62.816 63.200 -0.034 0.000 0.902 268 S HN 0.452 nan 8.310 nan 0.000 0.440 269 S N 0.241 115.922 115.700 -0.033 0.000 2.383 269 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 269 S C 1.908 176.495 174.600 -0.021 0.000 1.030 269 S CA 1.958 60.140 58.200 -0.031 0.000 1.002 269 S CB -1.470 61.706 63.200 -0.039 0.000 0.829 269 S HN 0.609 nan 8.310 nan 0.000 0.467 270 T N 1.850 116.392 114.554 -0.020 0.000 2.788 270 T HA -0.007 4.343 4.350 -0.000 0.000 0.268 270 T C 1.769 176.465 174.700 -0.007 0.000 1.044 270 T CA 1.471 63.564 62.100 -0.012 0.000 1.139 270 T CB -0.360 68.501 68.868 -0.012 0.000 0.867 270 T HN 0.376 nan 8.240 nan 0.000 0.454 271 E N 0.939 121.131 120.200 -0.013 0.000 2.152 271 E HA 0.079 4.429 4.350 -0.000 0.000 0.192 271 E C 2.256 178.852 176.600 -0.008 0.000 0.983 271 E CA 0.447 56.838 56.400 -0.014 0.000 0.818 271 E CB -0.412 29.270 29.700 -0.030 0.000 0.758 271 E HN 0.448 nan 8.360 nan 0.000 0.467 272 L N 0.207 121.425 121.223 -0.009 0.000 2.017 272 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 272 L C 2.528 179.411 176.870 0.021 0.000 1.073 272 L CA 0.808 55.649 54.840 0.002 0.000 0.745 272 L CB -0.397 41.661 42.059 -0.002 0.000 0.894 272 L HN 0.151 nan 8.230 nan 0.000 0.432 273 L N -0.544 120.686 121.223 0.012 0.000 2.127 273 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 273 L C 2.706 179.595 176.870 0.033 0.000 1.089 273 L CA 1.265 56.116 54.840 0.018 0.000 0.757 273 L CB -0.356 41.707 42.059 0.008 0.000 0.899 273 L HN 0.244 nan 8.230 nan 0.000 0.434 274 R N -0.804 119.715 120.500 0.033 0.000 2.189 274 R HA -0.120 4.220 4.340 -0.000 0.000 0.223 274 R C 2.023 178.369 176.300 0.076 0.000 1.092 274 R CA 0.762 56.889 56.100 0.045 0.000 0.989 274 R CB 0.148 30.468 30.300 0.033 0.000 0.876 274 R HN 0.350 nan 8.270 nan 0.000 0.457 275 Q N -0.136 119.722 119.800 0.097 0.000 2.425 275 Q HA 0.100 4.440 4.340 -0.000 0.000 0.204 275 Q C 0.236 176.353 176.000 0.196 0.000 0.933 275 Q CA 0.308 56.230 55.803 0.199 0.000 0.939 275 Q CB 0.364 29.221 28.738 0.198 0.000 1.044 275 Q HN 0.326 nan 8.270 nan 0.000 0.513 276 L N 0.990 122.277 121.223 0.108 0.000 2.439 276 L HA 0.216 4.556 4.340 -0.000 0.000 0.269 276 L C 0.475 177.366 176.870 0.034 0.000 1.179 276 L CA -0.560 54.321 54.840 0.069 0.000 0.828 276 L CB 0.604 42.691 42.059 0.046 0.000 1.106 276 L HN 0.012 nan 8.230 nan 0.000 0.467 277 A N 4.156 126.979 122.820 0.004 0.000 2.313 277 A HA 0.336 4.656 4.320 -0.000 0.000 0.261 277 A C 0.201 177.787 177.584 0.004 0.000 1.090 277 A CA -0.512 51.516 52.037 -0.016 0.000 0.807 277 A CB 0.276 19.249 19.000 -0.044 0.000 1.055 277 A HN 0.735 nan 8.150 nan 0.000 0.492 278 R N -0.148 120.355 120.500 0.006 0.000 2.504 278 R HA 0.210 4.550 4.340 -0.000 0.000 0.291 278 R C 1.253 177.562 176.300 0.015 0.000 0.974 278 R CA 1.550 57.660 56.100 0.017 0.000 1.077 278 R CB -0.223 30.088 30.300 0.020 0.000 0.926 278 R HN 1.579 nan 8.270 nan 0.000 0.407 279 G N 2.171 110.982 108.800 0.018 0.000 2.179 279 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 279 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 279 G C 0.524 175.436 174.900 0.021 0.000 0.977 279 G CA -0.055 45.056 45.100 0.018 0.000 0.641 279 G HN 0.890 nan 8.290 nan 0.000 0.533 280 G N -0.852 107.960 108.800 0.020 0.000 2.634 280 G HA2 0.548 4.508 3.960 -0.000 0.000 0.255 280 G HA3 0.548 4.508 3.960 -0.000 0.000 0.255 280 G C -0.047 174.868 174.900 0.024 0.000 1.205 280 G CA 0.773 45.888 45.100 0.023 0.000 0.884 280 G HN 0.683 nan 8.290 nan 0.000 0.549 281 T N 0.611 115.180 114.554 0.025 0.000 2.824 281 T HA 0.469 4.819 4.350 -0.000 0.000 0.282 281 T C -0.151 174.533 174.700 -0.025 0.000 0.993 281 T CA -0.316 61.790 62.100 0.009 0.000 0.967 281 T CB 1.507 70.399 68.868 0.041 0.000 0.960 281 T HN 0.522 nan 8.240 nan 0.000 0.441 282 M N 4.294 123.868 119.600 -0.044 0.000 2.066 282 M HA 0.555 5.035 4.480 -0.000 0.000 0.340 282 M C -1.548 174.682 176.300 -0.115 0.000 1.053 282 M CA -0.626 54.641 55.300 -0.056 0.000 0.983 282 M CB 0.528 33.111 32.600 -0.028 0.000 1.520 282 M HN 0.312 nan 8.290 nan 0.000 0.428 283 V N 4.666 124.478 119.914 -0.170 0.000 2.383 283 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 283 V C 0.146 176.217 176.094 -0.039 0.000 1.036 283 V CA -0.379 61.768 62.300 -0.254 0.000 0.889 283 V CB 1.438 32.916 31.823 -0.576 0.000 0.985 283 V HN 0.859 nan 8.190 nan 0.000 0.459 284 T N 5.549 120.095 114.554 -0.014 0.000 2.767 284 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 284 T C 0.182 174.958 174.700 0.126 0.000 0.963 284 T CA 0.032 62.143 62.100 0.017 0.000 1.019 284 T CB 0.441 69.283 68.868 -0.043 0.000 0.923 284 T HN 0.791 nan 8.240 nan 0.000 0.468 285 Y N 0.989 121.310 120.300 0.035 0.000 2.626 285 Y HA 0.693 5.243 4.550 -0.000 0.000 0.248 285 Y C 0.361 176.307 175.900 0.076 0.000 1.147 285 Y CA -0.661 57.504 58.100 0.108 0.000 1.219 285 Y CB 0.340 38.910 38.460 0.185 0.000 1.279 285 Y HN 0.755 nan 8.280 nan 0.000 0.541 286 G N -0.834 107.735 108.800 -0.385 0.000 2.554 286 G HA2 0.587 4.547 3.960 -0.000 0.000 0.306 286 G HA3 0.587 4.547 3.960 -0.000 0.000 0.306 286 G C -0.522 174.234 174.900 -0.240 0.000 1.320 286 G CA -0.254 44.663 45.100 -0.305 0.000 0.800 286 G HN 0.944 nan 8.290 nan 0.000 0.481 287 G N -1.494 107.201 108.800 -0.174 0.000 2.331 287 G HA2 0.391 4.351 3.960 -0.000 0.000 0.402 287 G HA3 0.391 4.351 3.960 -0.000 0.000 0.402 287 G C -0.562 174.281 174.900 -0.095 0.000 1.275 287 G CA -0.364 44.655 45.100 -0.134 0.000 1.003 287 G HN 0.704 nan 8.290 nan 0.000 0.500 288 M N 0.654 120.204 119.600 -0.084 0.000 2.342 288 M HA 0.506 4.986 4.480 -0.000 0.000 0.332 288 M C 1.619 177.879 176.300 -0.067 0.000 1.166 288 M CA 0.087 55.346 55.300 -0.068 0.000 1.086 288 M CB 1.743 34.305 32.600 -0.062 0.000 1.541 288 M HN 1.108 nan 8.290 nan 0.000 0.462 289 A N 1.691 124.476 122.820 -0.059 0.000 2.168 289 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 289 A C 1.544 179.096 177.584 -0.052 0.000 1.152 289 A CA 1.333 53.334 52.037 -0.060 0.000 0.716 289 A CB -0.173 18.794 19.000 -0.054 0.000 0.794 289 A HN 0.840 nan 8.150 nan 0.000 0.465 290 K N -0.791 119.581 120.400 -0.048 0.000 2.438 290 K HA 0.186 4.506 4.320 -0.000 0.000 0.205 290 K C 0.038 176.613 176.600 -0.042 0.000 1.033 290 K CA 0.019 56.282 56.287 -0.041 0.000 1.089 290 K CB 0.475 32.954 32.500 -0.035 0.000 0.857 290 K HN 0.201 nan 8.250 nan 0.000 0.522 291 Q N 1.726 121.496 119.800 -0.050 0.000 2.928 291 Q HA 0.187 4.527 4.340 -0.000 0.000 0.353 291 Q C -2.631 173.336 176.000 -0.055 0.000 0.870 291 Q CA -1.697 54.075 55.803 -0.050 0.000 0.963 291 Q CB 1.479 30.184 28.738 -0.056 0.000 1.419 291 Q HN 0.182 nan 8.270 nan 0.000 0.396 292 P HA 0.003 nan 4.420 nan 0.000 0.269 292 P C 0.077 177.348 177.300 -0.047 0.000 1.217 292 P CA -0.135 62.935 63.100 -0.050 0.000 0.783 292 P CB 1.158 32.833 31.700 -0.043 0.000 0.898 293 V N 2.334 122.219 119.914 -0.048 0.000 2.498 293 V HA 0.124 4.244 4.120 -0.000 0.000 0.279 293 V C 0.334 176.408 176.094 -0.034 0.000 1.048 293 V CA -0.353 61.922 62.300 -0.043 0.000 0.967 293 V CB 1.463 33.259 31.823 -0.045 0.000 0.988 293 V HN 0.241 nan 8.190 nan 0.000 0.473 294 V N 4.799 124.696 119.914 -0.029 0.000 2.398 294 V HA 0.763 4.883 4.120 -0.000 0.000 0.286 294 V C 0.266 176.349 176.094 -0.019 0.000 1.026 294 V CA -0.600 61.686 62.300 -0.023 0.000 0.868 294 V CB 1.433 33.244 31.823 -0.020 0.000 0.982 294 V HN 0.932 nan 8.190 nan 0.000 0.443 295 A N 3.270 126.079 122.820 -0.018 0.000 2.291 295 A HA 0.676 4.996 4.320 -0.000 0.000 0.311 295 A C 0.185 177.761 177.584 -0.013 0.000 1.224 295 A CA -0.418 51.609 52.037 -0.016 0.000 0.821 295 A CB 1.258 20.245 19.000 -0.021 0.000 1.172 295 A HN 0.874 nan 8.150 nan 0.000 0.494 296 S N 2.318 118.015 115.700 -0.005 0.000 2.537 296 S HA 0.118 4.588 4.470 -0.000 0.000 0.286 296 S C 1.377 175.971 174.600 -0.010 0.000 1.299 296 S CA -0.129 58.073 58.200 0.003 0.000 1.067 296 S CB 0.417 63.629 63.200 0.019 0.000 0.864 296 S HN 0.845 nan 8.310 nan 0.000 0.494 297 V N 4.992 124.899 119.914 -0.012 0.000 2.392 297 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 297 V C 2.699 178.746 176.094 -0.079 0.000 1.059 297 V CA 2.412 64.686 62.300 -0.043 0.000 1.051 297 V CB -0.869 30.939 31.823 -0.026 0.000 0.658 297 V HN 1.027 nan 8.190 nan 0.000 0.455 298 S N -1.048 114.657 115.700 0.009 0.000 2.428 298 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 298 S C 1.877 176.513 174.600 0.061 0.000 1.014 298 S CA 1.173 59.432 58.200 0.099 0.000 0.957 298 S CB -0.200 63.158 63.200 0.264 0.000 0.784 298 S HN 0.548 nan 8.310 nan 0.000 0.499 299 L N 0.517 121.755 121.223 0.025 0.000 2.131 299 L HA 0.102 4.442 4.340 -0.000 0.000 0.206 299 L C 2.394 179.247 176.870 -0.027 0.000 1.087 299 L CA 0.721 55.575 54.840 0.023 0.000 0.767 299 L CB -0.334 41.737 42.059 0.021 0.000 0.917 299 L HN 0.334 nan 8.230 nan 0.000 0.441 300 L N -0.549 120.633 121.223 -0.069 0.000 2.056 300 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 300 L C 2.329 179.108 176.870 -0.152 0.000 1.078 300 L CA 1.320 56.107 54.840 -0.088 0.000 0.749 300 L CB -0.245 41.764 42.059 -0.085 0.000 0.901 300 L HN 0.206 nan 8.230 nan 0.000 0.433 301 I N -1.201 119.190 120.570 -0.299 0.000 2.185 301 I HA -0.214 3.956 4.170 -0.000 0.000 0.235 301 I C 2.085 177.947 176.117 -0.425 0.000 1.069 301 I CA 1.277 62.279 61.300 -0.496 0.000 1.354 301 I CB -0.317 37.121 38.000 -0.936 0.000 1.093 301 I HN 0.035 nan 8.210 nan 0.000 0.411 302 F N 0.715 120.668 119.950 0.005 0.000 2.558 302 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 302 F C 2.133 177.935 175.800 0.004 0.000 1.119 302 F CA 0.680 58.683 58.000 0.004 0.000 1.451 302 F CB -0.461 38.542 39.000 0.004 0.000 1.091 302 F HN -0.067 nan 8.300 nan 0.000 0.563 303 K N -0.068 120.395 120.400 0.106 0.000 2.355 303 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 303 K C -0.013 176.606 176.600 0.031 0.000 1.039 303 K CA 0.230 56.560 56.287 0.072 0.000 1.075 303 K CB 0.108 32.648 32.500 0.067 0.000 0.870 303 K HN -0.052 nan 8.250 nan 0.000 0.540 304 D N 0.623 121.024 120.400 0.002 0.000 2.751 304 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 304 D C -0.893 175.406 176.300 -0.001 0.000 1.149 304 D CA 0.562 54.557 54.000 -0.009 0.000 0.682 304 D CB -1.026 39.776 40.800 0.005 0.000 1.068 304 D HN 0.239 nan 8.370 nan 0.000 0.429 305 L N -0.541 120.681 121.223 -0.002 0.000 2.464 305 L HA 0.268 4.608 4.340 -0.000 0.000 0.264 305 L C 1.168 178.039 176.870 0.001 0.000 1.199 305 L CA 0.236 55.078 54.840 0.004 0.000 0.818 305 L CB 0.547 42.609 42.059 0.005 0.000 1.102 305 L HN -0.030 nan 8.230 nan 0.000 0.473 306 K N 1.911 122.315 120.400 0.008 0.000 2.385 306 K HA 0.723 5.043 4.320 -0.000 0.000 0.248 306 K C -1.556 175.043 176.600 -0.002 0.000 0.955 306 K CA -0.623 55.670 56.287 0.011 0.000 0.816 306 K CB 2.288 34.808 32.500 0.033 0.000 1.250 306 K HN 0.220 nan 8.250 nan 0.000 0.434 307 L N 2.328 123.548 121.223 -0.005 0.000 2.381 307 L HA 0.561 4.901 4.340 -0.000 0.000 0.274 307 L C -0.348 176.512 176.870 -0.017 0.000 0.988 307 L CA -0.597 54.229 54.840 -0.023 0.000 0.824 307 L CB 1.413 43.459 42.059 -0.022 0.000 1.263 307 L HN 0.460 nan 8.230 nan 0.000 0.410 308 R N 1.186 121.653 120.500 -0.055 0.000 2.885 308 R HA 0.855 5.195 4.340 -0.000 0.000 0.260 308 R C -0.549 175.719 176.300 -0.052 0.000 1.107 308 R CA -1.058 55.022 56.100 -0.033 0.000 0.978 308 R CB 1.813 32.082 30.300 -0.052 0.000 1.227 308 R HN 0.698 nan 8.270 nan 0.000 0.473 309 G N -0.058 108.761 108.800 0.031 0.000 2.569 309 G HA2 0.672 4.632 3.960 -0.000 0.000 0.300 309 G HA3 0.672 4.632 3.960 -0.000 0.000 0.300 309 G C -1.860 173.185 174.900 0.241 0.000 1.269 309 G CA -0.339 44.809 45.100 0.079 0.000 0.959 309 G HN 0.272 nan 8.290 nan 0.000 0.478 310 F N 0.438 120.480 119.950 0.153 0.000 2.557 310 F HA 0.675 5.202 4.527 -0.000 0.000 0.316 310 F C -1.969 174.042 175.800 0.352 0.000 1.141 310 F CA -1.444 56.725 58.000 0.282 0.000 0.922 310 F CB 2.094 41.247 39.000 0.254 0.000 1.194 310 F HN 0.440 nan 8.300 nan 0.000 0.443 311 W N 8.881 129.669 121.300 -0.853 0.000 2.521 311 W HA 0.317 4.977 4.660 0.000 0.000 0.310 311 W C -0.207 175.889 176.519 -0.704 0.000 1.000 311 W CA -1.399 55.624 57.345 -0.537 0.000 1.353 311 W CB 1.346 30.640 29.460 -0.276 0.000 1.276 311 W HN 0.585 nan 8.180 nan 0.000 0.417 312 L N 3.789 124.790 121.223 -0.370 0.000 2.089 312 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 312 L C 2.263 178.929 176.870 -0.339 0.000 1.079 312 L CA 2.778 57.496 54.840 -0.204 0.000 0.758 312 L CB -1.047 41.075 42.059 0.105 0.000 0.891 312 L HN 0.486 nan 8.230 nan 0.000 0.433 313 S N -1.650 113.615 115.700 -0.725 0.000 2.382 313 S HA -0.238 4.232 4.470 -0.000 0.000 0.228 313 S C 1.958 176.077 174.600 -0.803 0.000 1.027 313 S CA 1.353 59.050 58.200 -0.837 0.000 0.991 313 S CB -0.177 62.323 63.200 -1.166 0.000 0.823 313 S HN 0.630 nan 8.310 nan 0.000 0.469 314 Q N 0.068 119.314 119.800 -0.924 0.000 2.046 314 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 314 Q C 1.649 177.543 176.000 -0.176 0.000 0.975 314 Q CA 2.086 57.621 55.803 -0.446 0.000 0.836 314 Q CB -0.764 27.882 28.738 -0.153 0.000 0.896 314 Q HN 0.771 nan 8.270 nan 0.000 0.428 315 W N 0.936 122.066 121.300 -0.283 0.000 2.358 315 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 315 W C 1.607 178.093 176.519 -0.056 0.000 1.208 315 W CA 1.756 59.050 57.345 -0.085 0.000 1.274 315 W CB 0.029 29.438 29.460 -0.085 0.000 1.138 315 W HN 0.057 nan 8.180 nan 0.000 0.515 316 K N 0.161 120.561 120.400 0.000 0.000 2.148 316 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 316 K C 2.085 178.531 176.600 -0.257 0.000 1.050 316 K CA 1.577 57.745 56.287 -0.198 0.000 0.942 316 K CB -0.318 32.026 32.500 -0.261 0.000 0.724 316 K HN 0.208 nan 8.250 nan 0.000 0.446 317 K N 0.816 121.072 120.400 -0.239 0.000 2.262 317 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 317 K C 0.618 177.096 176.600 -0.203 0.000 1.049 317 K CA 1.188 57.351 56.287 -0.208 0.000 0.979 317 K CB 0.299 32.670 32.500 -0.216 0.000 0.773 317 K HN -0.082 nan 8.250 nan 0.000 0.474 318 D N 0.254 120.524 120.400 -0.217 0.000 2.355 318 D HA 0.040 4.680 4.640 -0.000 0.000 0.218 318 D C -0.173 175.828 176.300 -0.498 0.000 1.004 318 D CA 0.600 54.434 54.000 -0.277 0.000 0.880 318 D CB 0.137 40.805 40.800 -0.219 0.000 0.911 318 D HN 0.291 nan 8.370 nan 0.000 0.528 319 H N -1.328 117.426 119.070 -0.527 0.000 2.797 319 H HA 0.409 4.965 4.556 -0.000 0.000 0.362 319 H C 0.149 175.271 175.328 -0.342 0.000 1.183 319 H CA -0.948 54.769 56.048 -0.551 0.000 1.197 319 H CB 1.281 30.400 29.762 -1.071 0.000 1.835 319 H HN -0.224 nan 8.280 nan 0.000 0.567 320 S N 0.969 116.604 115.700 -0.108 0.000 2.603 320 S HA 0.135 4.605 4.470 -0.000 0.000 0.268 320 S C -1.756 172.856 174.600 0.020 0.000 1.317 320 S CA -0.969 57.204 58.200 -0.046 0.000 1.012 320 S CB 1.266 64.453 63.200 -0.022 0.000 0.926 320 S HN 0.394 nan 8.310 nan 0.000 0.539 321 P HA -0.084 nan 4.420 nan 0.000 0.215 321 P C 0.899 178.277 177.300 0.131 0.000 1.153 321 P CA 1.186 64.359 63.100 0.121 0.000 0.853 321 P CB -0.023 31.719 31.700 0.070 0.000 0.788 322 D N -0.955 119.493 120.400 0.080 0.000 2.144 322 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 322 D C 2.040 178.408 176.300 0.113 0.000 0.984 322 D CA 1.073 55.114 54.000 0.069 0.000 0.834 322 D CB -0.233 40.595 40.800 0.046 0.000 0.955 322 D HN 0.292 nan 8.370 nan 0.000 0.465 323 Q N -0.722 119.164 119.800 0.143 0.000 2.119 323 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 323 Q C 1.972 178.226 176.000 0.422 0.000 0.972 323 Q CA 0.643 56.579 55.803 0.221 0.000 0.847 323 Q CB -0.095 28.735 28.738 0.154 0.000 0.903 323 Q HN 0.219 nan 8.270 nan 0.000 0.433 324 F N 1.673 121.757 119.950 0.223 0.000 2.186 324 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 324 F C 1.779 177.687 175.800 0.180 0.000 1.090 324 F CA 1.310 59.512 58.000 0.335 0.000 1.307 324 F CB -0.130 39.014 39.000 0.239 0.000 1.019 324 F HN -0.139 nan 8.300 nan 0.000 0.489 325 K N 0.327 120.751 120.400 0.040 0.000 2.032 325 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 325 K C 1.946 178.519 176.600 -0.045 0.000 1.048 325 K CA 2.142 58.367 56.287 -0.103 0.000 0.927 325 K CB -0.171 32.305 32.500 -0.040 0.000 0.712 325 K HN 0.392 nan 8.250 nan 0.000 0.441 326 E N 0.707 120.935 120.200 0.047 0.000 2.051 326 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 326 E C 1.990 178.591 176.600 0.002 0.000 0.991 326 E CA 1.018 57.440 56.400 0.036 0.000 0.799 326 E CB -0.226 29.524 29.700 0.082 0.000 0.748 326 E HN 0.109 nan 8.360 nan 0.000 0.449 327 L N 1.497 122.758 121.223 0.063 0.000 2.013 327 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 327 L C 2.069 178.866 176.870 -0.122 0.000 1.073 327 L CA 1.670 56.493 54.840 -0.028 0.000 0.753 327 L CB -0.388 41.746 42.059 0.125 0.000 0.890 327 L HN 0.141 nan 8.230 nan 0.000 0.432 328 I N -0.596 119.904 120.570 -0.117 0.000 2.179 328 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 328 I C 2.585 178.626 176.117 -0.126 0.000 1.088 328 I CA 1.436 62.638 61.300 -0.162 0.000 1.357 328 I CB -1.216 36.619 38.000 -0.275 0.000 1.051 328 I HN 0.328 nan 8.210 nan 0.000 0.409 329 L N 0.106 121.266 121.223 -0.106 0.000 2.012 329 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 329 L C 2.577 179.390 176.870 -0.095 0.000 1.073 329 L CA 1.778 56.571 54.840 -0.079 0.000 0.748 329 L CB -1.488 40.539 42.059 -0.054 0.000 0.891 329 L HN 0.243 nan 8.230 nan 0.000 0.431 330 T N 0.384 114.858 114.554 -0.133 0.000 2.720 330 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 330 T C 1.886 176.462 174.700 -0.207 0.000 1.037 330 T CA 1.185 63.173 62.100 -0.187 0.000 1.144 330 T CB -0.162 68.518 68.868 -0.314 0.000 0.864 330 T HN 0.035 nan 8.240 nan 0.000 0.444 331 L N 0.464 121.554 121.223 -0.223 0.000 2.217 331 L HA 0.069 4.409 4.340 -0.000 0.000 0.211 331 L C 2.599 179.417 176.870 -0.085 0.000 1.107 331 L CA 0.833 55.574 54.840 -0.165 0.000 0.783 331 L CB -1.143 40.830 42.059 -0.143 0.000 0.919 331 L HN 0.381 nan 8.230 nan 0.000 0.442 332 C N -0.853 118.403 119.300 -0.072 0.000 2.457 332 C HA -0.117 4.343 4.460 -0.000 0.000 0.278 332 C C 2.434 177.404 174.990 -0.034 0.000 1.309 332 C CA 0.250 59.245 59.018 -0.038 0.000 1.735 332 C CB -0.569 27.153 27.740 -0.031 0.000 1.992 332 C HN 0.527 nan 8.230 nan 0.000 0.493 333 D N 0.649 121.021 120.400 -0.047 0.000 2.103 333 D HA -0.138 4.502 4.640 -0.000 0.000 0.190 333 D C 1.987 178.271 176.300 -0.026 0.000 0.997 333 D CA 1.222 55.201 54.000 -0.035 0.000 0.833 333 D CB -0.127 40.647 40.800 -0.042 0.000 0.961 333 D HN 0.119 nan 8.370 nan 0.000 0.447 334 L N 0.513 121.717 121.223 -0.033 0.000 2.079 334 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 334 L C 2.326 179.191 176.870 -0.008 0.000 1.081 334 L CA 1.196 56.025 54.840 -0.017 0.000 0.752 334 L CB -1.070 40.977 42.059 -0.021 0.000 0.896 334 L HN 0.292 nan 8.230 nan 0.000 0.433 335 I N -0.599 119.965 120.570 -0.010 0.000 2.113 335 I HA -0.310 3.860 4.170 -0.000 0.000 0.238 335 I C 2.691 178.810 176.117 0.004 0.000 1.070 335 I CA 1.037 62.338 61.300 0.002 0.000 1.332 335 I CB -0.340 37.664 38.000 0.008 0.000 1.044 335 I HN 0.207 nan 8.210 nan 0.000 0.402 336 R N 0.847 121.346 120.500 -0.001 0.000 2.117 336 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 336 R C 1.605 177.905 176.300 -0.001 0.000 1.143 336 R CA 1.260 57.359 56.100 -0.002 0.000 0.968 336 R CB -0.273 30.023 30.300 -0.008 0.000 0.863 336 R HN 0.442 nan 8.270 nan 0.000 0.444 337 R N 0.062 120.561 120.500 -0.001 0.000 2.449 337 R HA 0.166 4.506 4.340 -0.000 0.000 0.262 337 R C 0.691 176.994 176.300 0.005 0.000 1.006 337 R CA 0.456 56.557 56.100 0.001 0.000 1.104 337 R CB 0.430 30.731 30.300 0.001 0.000 1.206 337 R HN 0.255 nan 8.270 nan 0.000 0.538 338 G N 1.928 110.732 108.800 0.006 0.000 2.296 338 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.282 338 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.282 338 G C 0.656 175.562 174.900 0.010 0.000 1.014 338 G CA 0.655 45.761 45.100 0.009 0.000 0.812 338 G HN 0.516 nan 8.290 nan 0.000 0.508 339 Q N -1.764 118.042 119.800 0.009 0.000 2.384 339 Q HA 0.430 4.770 4.340 -0.000 0.000 0.207 339 Q C 0.652 176.660 176.000 0.014 0.000 0.904 339 Q CA 0.338 56.148 55.803 0.012 0.000 0.933 339 Q CB 0.813 29.559 28.738 0.012 0.000 1.077 339 Q HN 0.549 nan 8.270 nan 0.000 0.522 340 L N 0.783 122.012 121.223 0.011 0.000 2.441 340 L HA 0.433 4.773 4.340 -0.000 0.000 0.270 340 L C -0.935 175.945 176.870 0.016 0.000 0.973 340 L CA -0.219 54.629 54.840 0.013 0.000 0.842 340 L CB 2.187 44.249 42.059 0.006 0.000 1.239 340 L HN -0.057 nan 8.230 nan 0.000 0.406 341 T N 2.682 117.248 114.554 0.020 0.000 2.876 341 T HA 0.898 5.248 4.350 -0.000 0.000 0.289 341 T C 0.187 174.903 174.700 0.026 0.000 1.014 341 T CA -0.137 61.976 62.100 0.023 0.000 0.986 341 T CB 1.498 70.378 68.868 0.021 0.000 1.021 341 T HN 0.998 nan 8.240 nan 0.000 0.458 342 A N 4.114 126.951 122.820 0.028 0.000 2.492 342 A HA 0.619 4.939 4.320 -0.000 0.000 0.236 342 A C -2.014 175.587 177.584 0.029 0.000 1.078 342 A CA -0.796 51.259 52.037 0.030 0.000 0.773 342 A CB -0.793 18.226 19.000 0.031 0.000 1.023 342 A HN 0.825 nan 8.150 nan 0.000 0.504 343 P HA 0.488 nan 4.420 nan 0.000 0.288 343 P C -0.613 176.704 177.300 0.028 0.000 1.297 343 P CA -0.392 62.727 63.100 0.031 0.000 0.864 343 P CB 0.891 32.613 31.700 0.037 0.000 1.237 344 A N 0.546 123.382 122.820 0.027 0.000 2.581 344 A HA 0.104 4.424 4.320 -0.000 0.000 0.257 344 A C 0.852 178.449 177.584 0.022 0.000 1.022 344 A CA 0.244 52.295 52.037 0.023 0.000 0.812 344 A CB -1.547 17.468 19.000 0.024 0.000 0.918 344 A HN 0.690 nan 8.150 nan 0.000 0.516 345 C N 1.915 121.226 119.300 0.017 0.000 2.382 345 C HA 0.856 5.316 4.460 -0.000 0.000 0.327 345 C C 0.184 175.179 174.990 0.007 0.000 1.250 345 C CA -0.577 58.449 59.018 0.013 0.000 1.707 345 C CB 0.936 28.684 27.740 0.013 0.000 2.272 345 C HN 0.764 nan 8.230 nan 0.000 0.506 346 S N 2.838 118.539 115.700 0.002 0.000 2.733 346 S HA 0.367 4.837 4.470 -0.000 0.000 0.307 346 S C -0.657 173.935 174.600 -0.013 0.000 1.127 346 S CA -0.217 57.980 58.200 -0.005 0.000 1.097 346 S CB 0.755 63.951 63.200 -0.007 0.000 1.003 346 S HN 0.890 nan 8.310 nan 0.000 0.477 347 Q N 2.281 122.074 119.800 -0.012 0.000 2.295 347 Q HA 0.413 4.753 4.340 -0.000 0.000 0.259 347 Q C -0.748 175.238 176.000 -0.023 0.000 0.976 347 Q CA -0.212 55.580 55.803 -0.018 0.000 0.923 347 Q CB 1.024 29.755 28.738 -0.011 0.000 1.185 347 Q HN 0.376 nan 8.270 nan 0.000 0.410 348 V N 5.552 125.445 119.914 -0.036 0.000 2.495 348 V HA 0.364 4.484 4.120 -0.000 0.000 0.298 348 V C -2.276 173.796 176.094 -0.035 0.000 1.031 348 V CA -2.292 59.984 62.300 -0.040 0.000 0.871 348 V CB 1.709 33.498 31.823 -0.058 0.000 0.988 348 V HN 0.661 nan 8.190 nan 0.000 0.432 349 P HA 0.131 nan 4.420 nan 0.000 0.271 349 P C 0.730 178.030 177.300 -0.000 0.000 1.218 349 P CA -0.327 62.768 63.100 -0.009 0.000 0.780 349 P CB 0.736 32.435 31.700 -0.001 0.000 0.901 350 L N 3.060 124.286 121.223 0.004 0.000 2.137 350 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 350 L C 2.215 179.145 176.870 0.100 0.000 1.085 350 L CA 1.926 56.778 54.840 0.020 0.000 0.760 350 L CB -1.198 40.865 42.059 0.008 0.000 0.893 350 L HN 0.454 nan 8.230 nan 0.000 0.434 351 Q N -0.463 119.383 119.800 0.077 0.000 2.062 351 Q HA -0.222 4.118 4.340 -0.000 0.000 0.209 351 Q C -0.042 176.025 176.000 0.112 0.000 0.996 351 Q CA 2.029 57.889 55.803 0.095 0.000 0.859 351 Q CB -0.139 28.624 28.738 0.042 0.000 0.920 351 Q HN 0.633 nan 8.270 nan 0.000 0.415 352 D N -0.174 120.247 120.400 0.035 0.000 2.943 352 D HA 0.052 4.692 4.640 -0.000 0.000 0.249 352 D C 0.251 176.499 176.300 -0.087 0.000 1.231 352 D CA -0.182 53.781 54.000 -0.060 0.000 0.979 352 D CB -0.341 40.420 40.800 -0.065 0.000 1.053 352 D HN 0.397 nan 8.370 nan 0.000 0.504 353 Y N -0.623 119.618 120.300 -0.099 0.000 2.337 353 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 353 Y C 1.908 177.728 175.900 -0.134 0.000 1.123 353 Y CA 0.582 58.586 58.100 -0.160 0.000 1.201 353 Y CB -0.330 38.020 38.460 -0.183 0.000 1.011 353 Y HN -0.036 nan 8.280 nan 0.000 0.545 354 Q N 1.175 120.428 119.800 -0.911 0.000 2.096 354 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 354 Q C 2.351 178.195 176.000 -0.260 0.000 0.982 354 Q CA 2.134 57.595 55.803 -0.570 0.000 0.850 354 Q CB -0.338 28.032 28.738 -0.614 0.000 0.901 354 Q HN 0.716 nan 8.270 nan 0.000 0.422 355 S N 1.106 116.671 115.700 -0.225 0.000 2.355 355 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 355 S C 2.162 176.700 174.600 -0.103 0.000 1.031 355 S CA 1.018 59.139 58.200 -0.132 0.000 0.993 355 S CB -0.421 62.714 63.200 -0.109 0.000 0.859 355 S HN 0.455 nan 8.310 nan 0.000 0.453 356 A N 2.133 124.886 122.820 -0.112 0.000 1.865 356 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 356 A C 2.178 179.708 177.584 -0.090 0.000 1.191 356 A CA 1.439 53.417 52.037 -0.098 0.000 0.623 356 A CB -0.970 17.955 19.000 -0.125 0.000 0.826 356 A HN 0.359 nan 8.150 nan 0.000 0.444 357 L N -0.255 120.908 121.223 -0.100 0.000 2.013 357 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 357 L C 2.376 179.227 176.870 -0.031 0.000 1.073 357 L CA 2.514 57.321 54.840 -0.056 0.000 0.753 357 L CB -1.039 41.014 42.059 -0.009 0.000 0.890 357 L HN 0.535 nan 8.230 nan 0.000 0.432 358 E N -1.146 119.027 120.200 -0.046 0.000 2.051 358 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 358 E C 2.179 178.766 176.600 -0.023 0.000 0.991 358 E CA 1.373 57.753 56.400 -0.033 0.000 0.799 358 E CB -0.296 29.377 29.700 -0.044 0.000 0.748 358 E HN 0.513 nan 8.360 nan 0.000 0.449 359 A N -0.057 122.746 122.820 -0.029 0.000 2.076 359 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 359 A C 2.121 179.701 177.584 -0.005 0.000 1.160 359 A CA 1.799 53.827 52.037 -0.015 0.000 0.653 359 A CB -0.290 18.697 19.000 -0.021 0.000 0.801 359 A HN 0.232 nan 8.150 nan 0.000 0.455 360 S N -0.554 115.141 115.700 -0.007 0.000 2.503 360 S HA 0.079 4.549 4.470 -0.000 0.000 0.217 360 S C 1.592 176.195 174.600 0.004 0.000 0.999 360 S CA 0.569 58.773 58.200 0.006 0.000 0.914 360 S CB -0.063 63.148 63.200 0.017 0.000 0.782 360 S HN 0.501 nan 8.310 nan 0.000 0.520 361 M N 1.194 120.793 119.600 -0.002 0.000 2.562 361 M HA 0.170 4.650 4.480 -0.000 0.000 0.257 361 M C 0.262 176.548 176.300 -0.023 0.000 1.099 361 M CA 0.751 56.046 55.300 -0.009 0.000 1.099 361 M CB -0.851 31.746 32.600 -0.006 0.000 1.427 361 M HN 0.135 nan 8.290 nan 0.000 0.489 362 K N 1.536 121.925 120.400 -0.018 0.000 2.322 362 K HA 0.095 4.415 4.320 -0.000 0.000 0.283 362 K C -1.402 175.158 176.600 -0.067 0.000 1.042 362 K CA -1.296 54.977 56.287 -0.024 0.000 0.958 362 K CB 1.139 33.648 32.500 0.015 0.000 0.984 362 K HN -0.123 nan 8.250 nan 0.000 0.473 363 P HA -0.107 nan 4.420 nan 0.000 0.221 363 P C 0.074 177.135 177.300 -0.398 0.000 1.150 363 P CA 1.165 64.060 63.100 -0.342 0.000 0.800 363 P CB 0.233 31.601 31.700 -0.554 0.000 0.787 364 F N -0.481 119.469 119.950 0.000 0.000 2.837 364 F HA 0.284 4.811 4.527 -0.000 0.000 0.298 364 F C 1.172 176.973 175.800 0.002 0.000 1.161 364 F CA -1.637 56.364 58.000 0.001 0.000 1.353 364 F CB -0.690 38.309 39.000 -0.002 0.000 0.951 364 F HN -0.134 nan 8.300 nan 0.000 0.508 365 I N 1.309 121.950 120.570 0.119 0.000 2.845 365 I HA -0.150 4.020 4.170 -0.000 0.000 0.290 365 I C 1.279 177.446 176.117 0.083 0.000 1.202 365 I CA 0.465 61.812 61.300 0.079 0.000 1.406 365 I CB 0.716 38.740 38.000 0.041 0.000 1.383 365 I HN 0.286 nan 8.210 nan 0.000 0.549 366 S N 4.602 120.343 115.700 0.068 0.000 2.368 366 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 366 S C 0.694 175.320 174.600 0.042 0.000 1.029 366 S CA 0.698 58.930 58.200 0.054 0.000 0.988 366 S CB -0.330 62.892 63.200 0.036 0.000 0.838 366 S HN 0.804 nan 8.310 nan 0.000 0.462 367 S N 0.196 115.917 115.700 0.033 0.000 2.549 367 S HA 0.644 5.114 4.470 -0.000 0.000 0.280 367 S C -1.078 173.537 174.600 0.025 0.000 1.109 367 S CA -1.132 57.084 58.200 0.028 0.000 0.905 367 S CB 1.916 65.127 63.200 0.019 0.000 1.081 367 S HN 0.094 nan 8.310 nan 0.000 0.477 368 K N 1.909 122.326 120.400 0.028 0.000 2.436 368 K HA 0.140 4.460 4.320 -0.000 0.000 0.282 368 K C -0.332 176.276 176.600 0.014 0.000 1.044 368 K CA 0.444 56.748 56.287 0.028 0.000 1.028 368 K CB 0.167 32.689 32.500 0.036 0.000 0.919 368 K HN 0.536 nan 8.250 nan 0.000 0.474 369 Q N 4.291 124.094 119.800 0.005 0.000 2.293 369 Q HA 0.229 4.569 4.340 -0.000 0.000 0.263 369 Q C -0.316 175.668 176.000 -0.028 0.000 1.002 369 Q CA 0.140 55.930 55.803 -0.022 0.000 0.910 369 Q CB 0.638 29.350 28.738 -0.045 0.000 1.185 369 Q HN 0.579 nan 8.270 nan 0.000 0.401 370 I N 4.383 124.934 120.570 -0.032 0.000 2.382 370 I HA 0.234 4.404 4.170 -0.000 0.000 0.285 370 I C -0.119 175.964 176.117 -0.058 0.000 1.007 370 I CA -0.650 60.632 61.300 -0.030 0.000 1.142 370 I CB 1.050 39.044 38.000 -0.011 0.000 1.289 370 I HN 0.303 nan 8.210 nan 0.000 0.453 371 L N 6.392 127.558 121.223 -0.094 0.000 2.410 371 L HA 0.286 4.626 4.340 -0.000 0.000 0.273 371 L C 0.659 177.499 176.870 -0.049 0.000 1.152 371 L CA 0.116 54.889 54.840 -0.112 0.000 0.855 371 L CB 0.806 42.729 42.059 -0.227 0.000 1.129 371 L HN 0.631 nan 8.230 nan 0.000 0.463 372 T N 1.425 115.957 114.554 -0.037 0.000 2.924 372 T HA 0.834 5.184 4.350 -0.000 0.000 0.291 372 T C -0.374 174.320 174.700 -0.009 0.000 1.045 372 T CA -1.010 61.078 62.100 -0.019 0.000 1.015 372 T CB 2.225 71.084 68.868 -0.016 0.000 1.103 372 T HN 0.482 nan 8.240 nan 0.000 0.496 373 M N 0.000 119.600 119.600 -0.001 0.000 2.572 373 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 373 M CA 0.000 55.304 55.300 0.007 0.000 0.988 373 M CB 0.000 32.608 32.600 0.014 0.000 1.302 373 M HN 0.000 nan 8.290 nan 0.000 0.411