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 1iok_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAKEVKFNSD ARDRMLKGVN ILADAVKVTL GPKGRNVVID KSFGAPRITK DATA SEQUENCE DGVSVAKEIE LSDKFENMGA QMVREVASRT NDEAGDGTTT ATVLAQAIVR DATA SEQUENCE EGLKAVAAGM NPMDLKRGID VATAKVVEAI KSAARPVNDS SEVAQVGTIS DATA SEQUENCE ANGESFIGQQ IAEAMQRVGN EGVITVEENK GMETEVEVVE GMQFDRGYLS DATA SEQUENCE PYFVTNADKM IAELEDAYIL LHEKKLSSLQ PXXXXXXXXX XXQKPLLIVA DATA SEQUENCE EDVEXXXXXX XXXXXXXXXX XIAAVKAPGF GDRRKAMLQD IAILTGGXXX DATA SEQUENCE XXXXXXXXXX XXIDMLGRAK KVSINKDNTT IVDGAGEKAE IEARVSQIRQ DATA SEQUENCE QIEETTSDYD REKLQERVAK LAGGVAVIRV GGMTEIEVKE RKDRVDDALN DATA SEQUENCE ATRAAVQEGI VVGGGVALVQ GAKVLEGLSG ANSDQDAGIA IIRRALEAPM DATA SEQUENCE RQIAENAGVD GAVVAGKVRE SSDKAFGFNA QTEEYGDMFK FGVIDPAKVV DATA SEQUENCE RTALEDAASV AGLLITTEAM IAEKP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 A N 0.230 123.055 122.820 0.009 0.000 2.632 3 A HA 0.413 4.733 4.320 -0.000 0.000 0.231 3 A C 0.176 177.769 177.584 0.014 0.000 1.027 3 A CA 1.072 53.118 52.037 0.014 0.000 0.759 3 A CB -0.438 18.572 19.000 0.017 0.000 0.939 3 A HN 0.638 nan 8.150 nan 0.000 0.505 4 K N 1.780 122.193 120.400 0.021 0.000 2.426 4 K HA 0.439 4.759 4.320 -0.000 0.000 0.251 4 K C -0.951 175.679 176.600 0.049 0.000 0.941 4 K CA -0.702 55.598 56.287 0.023 0.000 0.808 4 K CB 2.360 34.867 32.500 0.012 0.000 1.265 4 K HN 0.771 nan 8.250 nan 0.000 0.432 5 E N 2.087 122.337 120.200 0.084 0.000 2.113 5 E HA 0.251 4.601 4.350 -0.000 0.000 0.273 5 E C -1.135 175.574 176.600 0.180 0.000 0.924 5 E CA -0.633 55.854 56.400 0.145 0.000 0.764 5 E CB 1.943 31.790 29.700 0.246 0.000 1.104 5 E HN 0.200 nan 8.360 nan 0.000 0.406 6 V N 4.664 124.606 119.914 0.047 0.000 2.347 6 V HA 0.254 4.374 4.120 -0.000 0.000 0.280 6 V C 0.010 175.933 176.094 -0.285 0.000 1.021 6 V CA -0.574 61.653 62.300 -0.122 0.000 0.847 6 V CB 1.374 33.062 31.823 -0.224 0.000 0.990 6 V HN 0.480 nan 8.190 nan 0.000 0.444 7 K N 3.838 124.053 120.400 -0.307 0.000 2.159 7 K HA 0.690 5.010 4.320 -0.000 0.000 0.266 7 K C -1.087 175.240 176.600 -0.455 0.000 0.975 7 K CA -0.179 55.878 56.287 -0.382 0.000 0.865 7 K CB 1.292 33.444 32.500 -0.581 0.000 1.087 7 K HN 0.430 nan 8.250 nan 0.000 0.446 8 F N 1.453 121.376 119.950 -0.046 0.000 2.613 8 F HA 0.342 4.869 4.527 0.000 0.000 0.342 8 F C 1.216 177.001 175.800 -0.025 0.000 1.066 8 F CA -0.699 57.291 58.000 -0.017 0.000 1.002 8 F CB 0.792 39.785 39.000 -0.012 0.000 1.319 8 F HN 0.667 nan 8.300 nan 0.000 0.495 9 N N 0.366 119.202 118.700 0.226 0.000 1.117 9 N HA -0.379 4.361 4.740 -0.000 0.000 0.114 9 N C 1.730 177.274 175.510 0.056 0.000 0.673 9 N CA 1.916 55.033 53.050 0.111 0.000 0.828 9 N CB -1.099 37.440 38.487 0.087 0.000 1.151 9 N HN 0.728 nan 8.380 nan 0.000 0.657 10 S N -0.621 115.101 115.700 0.036 0.000 2.374 10 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 10 S C 1.634 176.232 174.600 -0.004 0.000 1.037 10 S CA 2.327 60.535 58.200 0.015 0.000 1.024 10 S CB -0.692 62.514 63.200 0.009 0.000 0.861 10 S HN 0.628 nan 8.310 nan 0.000 0.456 11 D N 1.695 122.087 120.400 -0.013 0.000 2.190 11 D HA -0.046 4.594 4.640 -0.000 0.000 0.200 11 D C 1.887 178.126 176.300 -0.102 0.000 0.992 11 D CA 1.489 55.454 54.000 -0.058 0.000 0.854 11 D CB -0.556 40.205 40.800 -0.065 0.000 0.936 11 D HN 0.597 nan 8.370 nan 0.000 0.462 12 A N -0.548 122.230 122.820 -0.071 0.000 2.030 12 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 12 A C 2.225 179.811 177.584 0.003 0.000 1.164 12 A CA 0.379 52.378 52.037 -0.063 0.000 0.697 12 A CB -0.055 18.927 19.000 -0.030 0.000 0.827 12 A HN 0.092 nan 8.150 nan 0.000 0.457 13 R N -0.095 120.408 120.500 0.006 0.000 2.062 13 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 13 R C 1.268 177.576 176.300 0.012 0.000 1.125 13 R CA 1.275 57.386 56.100 0.017 0.000 0.966 13 R CB -0.293 30.018 30.300 0.018 0.000 0.861 13 R HN 0.362 nan 8.270 nan 0.000 0.433 14 D N 0.384 120.784 120.400 0.000 0.000 2.190 14 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 14 D C 1.865 178.169 176.300 0.005 0.000 0.992 14 D CA 1.211 55.211 54.000 -0.001 0.000 0.854 14 D CB -0.066 40.727 40.800 -0.011 0.000 0.936 14 D HN 0.195 nan 8.370 nan 0.000 0.462 15 R N -0.501 120.002 120.500 0.006 0.000 2.093 15 R HA 0.104 4.444 4.340 -0.000 0.000 0.224 15 R C 2.369 178.705 176.300 0.060 0.000 1.101 15 R CA 0.521 56.641 56.100 0.034 0.000 0.979 15 R CB -0.176 30.147 30.300 0.039 0.000 0.877 15 R HN 0.203 nan 8.270 nan 0.000 0.441 16 M N 0.358 119.994 119.600 0.060 0.000 2.099 16 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 16 M C 2.094 178.415 176.300 0.034 0.000 1.067 16 M CA 1.263 56.596 55.300 0.055 0.000 1.124 16 M CB -0.165 32.464 32.600 0.049 0.000 1.353 16 M HN 0.078 nan 8.290 nan 0.000 0.410 17 L N 0.399 121.637 121.223 0.026 0.000 2.127 17 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 17 L C 2.035 178.915 176.870 0.016 0.000 1.089 17 L CA 1.935 56.785 54.840 0.017 0.000 0.757 17 L CB -0.558 41.509 42.059 0.013 0.000 0.899 17 L HN 0.161 nan 8.230 nan 0.000 0.434 18 K N -1.116 119.296 120.400 0.020 0.000 2.025 18 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 18 K C 1.949 178.561 176.600 0.019 0.000 1.049 18 K CA 1.223 57.521 56.287 0.018 0.000 0.933 18 K CB -0.633 31.881 32.500 0.022 0.000 0.714 18 K HN 0.496 nan 8.250 nan 0.000 0.438 19 G N -0.123 108.693 108.800 0.026 0.000 2.443 19 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 19 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 19 G C 1.422 176.331 174.900 0.014 0.000 1.131 19 G CA 0.441 45.555 45.100 0.022 0.000 0.775 19 G HN 0.109 nan 8.290 nan 0.000 0.547 20 V N 1.173 121.096 119.914 0.014 0.000 2.346 20 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 20 V C 2.588 178.686 176.094 0.006 0.000 1.037 20 V CA 1.492 63.797 62.300 0.009 0.000 1.029 20 V CB -0.353 31.476 31.823 0.010 0.000 0.663 20 V HN 0.278 nan 8.190 nan 0.000 0.454 21 N N 0.203 118.907 118.700 0.007 0.000 2.149 21 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 21 N C 1.742 177.253 175.510 0.002 0.000 1.019 21 N CA 1.543 54.595 53.050 0.004 0.000 0.857 21 N CB -0.256 38.233 38.487 0.004 0.000 0.997 21 N HN 0.431 nan 8.380 nan 0.000 0.426 22 I N 0.362 120.935 120.570 0.004 0.000 2.163 22 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 22 I C 2.229 178.346 176.117 0.000 0.000 1.081 22 I CA 0.602 61.903 61.300 0.002 0.000 1.353 22 I CB -0.145 37.858 38.000 0.005 0.000 1.054 22 I HN 0.068 nan 8.210 nan 0.000 0.407 23 L N 1.131 122.355 121.223 0.001 0.000 2.046 23 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 23 L C 2.406 179.275 176.870 -0.002 0.000 1.077 23 L CA 2.278 57.118 54.840 -0.000 0.000 0.747 23 L CB -0.749 41.310 42.059 0.001 0.000 0.896 23 L HN 0.177 nan 8.230 nan 0.000 0.432 24 A N -1.248 121.571 122.820 -0.002 0.000 1.970 24 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 24 A C 1.903 179.484 177.584 -0.005 0.000 1.170 24 A CA 1.402 53.437 52.037 -0.003 0.000 0.645 24 A CB -0.606 18.392 19.000 -0.003 0.000 0.816 24 A HN 0.520 nan 8.150 nan 0.000 0.447 25 D N -0.045 120.352 120.400 -0.004 0.000 2.277 25 D HA 0.091 4.731 4.640 -0.000 0.000 0.208 25 D C 2.028 178.324 176.300 -0.007 0.000 0.962 25 D CA 1.175 55.172 54.000 -0.006 0.000 0.865 25 D CB -0.092 40.705 40.800 -0.005 0.000 0.939 25 D HN 0.426 nan 8.370 nan 0.000 0.510 26 A N 0.181 122.997 122.820 -0.006 0.000 1.935 26 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 26 A C 2.369 179.947 177.584 -0.008 0.000 1.178 26 A CA 0.521 52.554 52.037 -0.007 0.000 0.640 26 A CB -0.313 18.683 19.000 -0.007 0.000 0.825 26 A HN 0.110 nan 8.150 nan 0.000 0.447 27 V N 1.245 121.154 119.914 -0.008 0.000 2.407 27 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 27 V C 2.545 178.633 176.094 -0.010 0.000 1.041 27 V CA 1.993 64.288 62.300 -0.008 0.000 1.040 27 V CB -0.429 31.390 31.823 -0.007 0.000 0.671 27 V HN 0.756 nan 8.190 nan 0.000 0.455 28 K N 1.410 121.804 120.400 -0.010 0.000 2.442 28 K HA -0.098 4.222 4.320 -0.000 0.000 0.198 28 K C 1.745 178.338 176.600 -0.013 0.000 1.042 28 K CA 1.796 58.076 56.287 -0.012 0.000 0.958 28 K CB -0.340 32.153 32.500 -0.012 0.000 0.766 28 K HN 0.514 nan 8.250 nan 0.000 0.474 29 V N -0.234 119.673 119.914 -0.012 0.000 2.970 29 V HA -0.053 4.067 4.120 -0.000 0.000 0.260 29 V C 1.555 177.642 176.094 -0.013 0.000 1.100 29 V CA 1.415 63.707 62.300 -0.012 0.000 1.122 29 V CB -1.112 30.704 31.823 -0.011 0.000 0.721 29 V HN 0.444 nan 8.190 nan 0.000 0.483 30 T N -0.724 113.822 114.554 -0.013 0.000 3.218 30 T HA 0.602 4.952 4.350 -0.000 0.000 0.236 30 T C -0.563 174.129 174.700 -0.014 0.000 1.005 30 T CA -0.309 61.783 62.100 -0.013 0.000 1.055 30 T CB -0.081 68.779 68.868 -0.012 0.000 1.136 30 T HN 0.273 nan 8.240 nan 0.000 0.577 31 L N 1.545 122.759 121.223 -0.015 0.000 2.356 31 L HA 0.810 5.150 4.340 -0.000 0.000 0.277 31 L C 0.394 177.253 176.870 -0.019 0.000 0.996 31 L CA 0.913 55.742 54.840 -0.017 0.000 0.822 31 L CB 1.253 43.302 42.059 -0.018 0.000 1.256 31 L HN 0.770 nan 8.230 nan 0.000 0.413 32 G N 4.632 113.419 108.800 -0.022 0.000 2.685 32 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.387 32 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.387 32 G C -2.226 172.657 174.900 -0.029 0.000 1.324 32 G CA -0.252 44.832 45.100 -0.027 0.000 0.878 32 G HN 0.550 nan 8.290 nan 0.000 0.527 33 P HA 0.113 nan 4.420 nan 0.000 0.229 33 P C 0.677 177.959 177.300 -0.030 0.000 1.160 33 P CA 1.029 64.105 63.100 -0.040 0.000 0.777 33 P CB 0.168 31.832 31.700 -0.061 0.000 0.814 34 K N 0.668 121.055 120.400 -0.023 0.000 2.832 34 K HA 0.328 4.648 4.320 -0.000 0.000 0.211 34 K C 0.875 177.467 176.600 -0.014 0.000 1.112 34 K CA -0.383 55.894 56.287 -0.016 0.000 1.108 34 K CB 0.228 32.723 32.500 -0.010 0.000 0.899 34 K HN 0.025 nan 8.250 nan 0.000 0.464 35 G N 1.009 109.799 108.800 -0.016 0.000 2.554 35 G HA2 0.192 4.152 3.960 -0.000 0.000 0.238 35 G HA3 0.192 4.152 3.960 -0.000 0.000 0.238 35 G C -0.153 174.739 174.900 -0.013 0.000 1.259 35 G CA -0.270 44.821 45.100 -0.014 0.000 0.843 35 G HN 0.135 nan 8.290 nan 0.000 0.582 36 R N 0.140 120.632 120.500 -0.012 0.000 2.643 36 R HA 0.308 4.648 4.340 -0.000 0.000 0.272 36 R C 0.623 176.916 176.300 -0.012 0.000 0.995 36 R CA -0.716 55.377 56.100 -0.012 0.000 1.032 36 R CB 0.740 31.033 30.300 -0.011 0.000 1.126 36 R HN 0.619 nan 8.270 nan 0.000 0.505 37 N N -0.227 118.466 118.700 -0.012 0.000 2.445 37 N HA 0.287 5.027 4.740 -0.000 0.000 0.264 37 N C -0.913 174.589 175.510 -0.014 0.000 1.227 37 N CA -0.283 52.760 53.050 -0.013 0.000 0.963 37 N CB 1.253 39.732 38.487 -0.013 0.000 1.188 37 N HN 0.041 nan 8.380 nan 0.000 0.491 38 V N 1.664 121.569 119.914 -0.015 0.000 2.447 38 V HA 0.151 4.271 4.120 -0.000 0.000 0.292 38 V C -0.081 176.001 176.094 -0.020 0.000 1.021 38 V CA -0.784 61.506 62.300 -0.016 0.000 0.850 38 V CB 1.728 33.542 31.823 -0.015 0.000 1.005 38 V HN 0.331 nan 8.190 nan 0.000 0.426 39 V N 6.721 126.622 119.914 -0.021 0.000 2.530 39 V HA 0.394 4.514 4.120 -0.000 0.000 0.282 39 V C 0.050 176.125 176.094 -0.031 0.000 1.048 39 V CA -0.010 62.274 62.300 -0.026 0.000 0.997 39 V CB 1.224 33.033 31.823 -0.024 0.000 0.987 39 V HN 0.654 nan 8.190 nan 0.000 0.477 40 I N 3.511 124.057 120.570 -0.040 0.000 2.382 40 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 40 I C -0.133 175.944 176.117 -0.067 0.000 1.002 40 I CA -0.607 60.664 61.300 -0.047 0.000 1.135 40 I CB 1.655 39.627 38.000 -0.047 0.000 1.288 40 I HN 0.532 nan 8.210 nan 0.000 0.448 41 D N 7.015 127.378 120.400 -0.063 0.000 2.472 41 D HA -0.006 4.634 4.640 -0.000 0.000 0.248 41 D C -0.280 175.944 176.300 -0.126 0.000 1.174 41 D CA 0.617 54.570 54.000 -0.079 0.000 0.883 41 D CB 0.768 41.535 40.800 -0.055 0.000 1.149 41 D HN 0.233 nan 8.370 nan 0.000 0.488 42 K N 2.695 122.981 120.400 -0.189 0.000 2.213 42 K HA 0.162 4.482 4.320 -0.000 0.000 0.270 42 K C 0.708 177.081 176.600 -0.380 0.000 1.002 42 K CA -0.424 55.645 56.287 -0.363 0.000 0.868 42 K CB 1.345 33.572 32.500 -0.455 0.000 1.093 42 K HN 0.350 nan 8.250 nan 0.000 0.454 43 S N 2.697 118.168 115.700 -0.382 0.000 2.528 43 S HA -0.100 4.370 4.470 -0.000 0.000 0.244 43 S C -0.069 174.592 174.600 0.101 0.000 0.982 43 S CA 0.865 59.025 58.200 -0.067 0.000 0.953 43 S CB -0.435 62.873 63.200 0.180 0.000 0.754 43 S HN 0.502 nan 8.310 nan 0.000 0.529 44 F N -2.022 117.928 119.950 -0.000 0.000 2.689 44 F HA 0.675 5.202 4.527 -0.000 0.000 0.332 44 F C 0.289 176.088 175.800 -0.001 0.000 1.209 44 F CA -0.594 57.406 58.000 -0.000 0.000 1.028 44 F CB 0.501 39.501 39.000 -0.001 0.000 1.291 44 F HN 0.077 nan 8.300 nan 0.000 0.500 45 G N 1.334 110.182 108.800 0.080 0.000 2.475 45 G HA2 0.347 4.307 3.960 -0.000 0.000 0.223 45 G HA3 0.347 4.307 3.960 -0.000 0.000 0.223 45 G C -0.647 174.238 174.900 -0.024 0.000 1.201 45 G CA -0.142 44.979 45.100 0.036 0.000 0.962 45 G HN 1.670 nan 8.290 nan 0.000 0.586 46 A N 1.750 124.550 122.820 -0.032 0.000 2.279 46 A HA 0.845 5.165 4.320 -0.000 0.000 0.303 46 A C -1.467 176.071 177.584 -0.076 0.000 1.108 46 A CA -0.337 51.675 52.037 -0.042 0.000 0.830 46 A CB 0.457 19.442 19.000 -0.025 0.000 1.106 46 A HN 0.865 nan 8.150 nan 0.000 0.493 47 P HA 0.171 nan 4.420 nan 0.000 0.272 47 P C -0.707 176.550 177.300 -0.071 0.000 1.230 47 P CA -0.326 62.727 63.100 -0.079 0.000 0.788 47 P CB 0.562 32.228 31.700 -0.057 0.000 0.949 48 R N 2.261 122.714 120.500 -0.078 0.000 2.234 48 R HA 0.380 4.720 4.340 -0.000 0.000 0.324 48 R C -0.169 176.106 176.300 -0.042 0.000 1.054 48 R CA -0.453 55.610 56.100 -0.060 0.000 0.912 48 R CB -0.087 30.172 30.300 -0.068 0.000 1.030 48 R HN 0.473 nan 8.270 nan 0.000 0.455 49 I N 3.890 124.441 120.570 -0.032 0.000 2.315 49 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 49 I C 0.295 176.399 176.117 -0.021 0.000 1.006 49 I CA -0.158 61.127 61.300 -0.025 0.000 1.265 49 I CB 1.704 39.692 38.000 -0.020 0.000 1.387 49 I HN 0.595 nan 8.210 nan 0.000 0.475 50 T N 5.208 119.750 114.554 -0.019 0.000 2.883 50 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 50 T C 0.254 174.946 174.700 -0.014 0.000 1.117 50 T CA -0.470 61.621 62.100 -0.016 0.000 1.006 50 T CB 2.088 70.947 68.868 -0.016 0.000 1.191 50 T HN 0.659 nan 8.240 nan 0.000 0.508 51 K N 0.614 121.007 120.400 -0.012 0.000 2.481 51 K HA 0.138 4.458 4.320 -0.000 0.000 0.210 51 K C -0.480 176.114 176.600 -0.011 0.000 1.161 51 K CA -0.209 56.071 56.287 -0.012 0.000 1.023 51 K CB 0.569 33.062 32.500 -0.012 0.000 0.971 51 K HN 0.528 nan 8.250 nan 0.000 0.577 52 D N 1.034 121.428 120.400 -0.010 0.000 2.348 52 D HA 0.030 4.670 4.640 -0.000 0.000 0.259 52 D C 1.099 177.394 176.300 -0.008 0.000 1.296 52 D CA 0.110 54.105 54.000 -0.008 0.000 0.931 52 D CB 0.910 41.706 40.800 -0.006 0.000 1.067 52 D HN 0.256 nan 8.370 nan 0.000 0.503 53 G N 2.589 111.384 108.800 -0.008 0.000 2.564 53 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 53 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 53 G C 1.364 176.261 174.900 -0.006 0.000 1.120 53 G CA 0.453 45.548 45.100 -0.008 0.000 0.752 53 G HN 0.487 nan 8.290 nan 0.000 0.558 54 V N 0.812 120.724 119.914 -0.005 0.000 2.725 54 V HA -0.080 4.040 4.120 -0.000 0.000 0.247 54 V C 2.803 178.896 176.094 -0.002 0.000 1.058 54 V CA 1.793 64.091 62.300 -0.002 0.000 1.080 54 V CB 0.183 32.006 31.823 -0.000 0.000 0.713 54 V HN 0.419 nan 8.190 nan 0.000 0.465 55 S N -0.053 115.645 115.700 -0.004 0.000 2.436 55 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 55 S C 1.917 176.513 174.600 -0.008 0.000 1.014 55 S CA 0.885 59.082 58.200 -0.005 0.000 0.950 55 S CB 0.036 63.231 63.200 -0.007 0.000 0.784 55 S HN 0.353 nan 8.310 nan 0.000 0.504 56 V N 2.416 122.325 119.914 -0.008 0.000 2.283 56 V HA -0.092 4.028 4.120 -0.000 0.000 0.243 56 V C 2.907 178.997 176.094 -0.007 0.000 1.039 56 V CA 1.568 63.862 62.300 -0.010 0.000 1.016 56 V CB -1.358 30.459 31.823 -0.010 0.000 0.650 56 V HN 0.552 nan 8.190 nan 0.000 0.449 57 A N 0.050 122.866 122.820 -0.005 0.000 1.958 57 A HA -0.305 4.015 4.320 -0.000 0.000 0.221 57 A C 2.242 179.825 177.584 -0.003 0.000 1.178 57 A CA 2.306 54.341 52.037 -0.004 0.000 0.642 57 A CB -0.495 18.503 19.000 -0.003 0.000 0.816 57 A HN 0.601 nan 8.150 nan 0.000 0.453 58 K N -0.644 119.755 120.400 -0.002 0.000 2.097 58 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 58 K C 1.607 178.206 176.600 -0.001 0.000 1.050 58 K CA 1.145 57.431 56.287 -0.000 0.000 0.938 58 K CB -0.108 32.393 32.500 0.002 0.000 0.718 58 K HN 0.389 nan 8.250 nan 0.000 0.442 59 E N 0.697 120.894 120.200 -0.005 0.000 2.347 59 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 59 E C 0.529 177.126 176.600 -0.005 0.000 1.008 59 E CA 0.489 56.885 56.400 -0.007 0.000 0.852 59 E CB 0.043 29.735 29.700 -0.013 0.000 0.783 59 E HN 0.199 nan 8.360 nan 0.000 0.505 60 I N 1.887 122.455 120.570 -0.004 0.000 2.436 60 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 60 I C 0.354 176.470 176.117 -0.002 0.000 1.083 60 I CA 0.206 61.504 61.300 -0.003 0.000 1.372 60 I CB 0.101 38.099 38.000 -0.003 0.000 1.408 60 I HN -0.054 nan 8.210 nan 0.000 0.516 61 E N 7.469 127.668 120.200 -0.002 0.000 2.542 61 E HA 0.325 4.675 4.350 -0.000 0.000 0.298 61 E C -1.264 175.336 176.600 -0.001 0.000 0.980 61 E CA -0.454 55.945 56.400 -0.002 0.000 0.792 61 E CB 1.103 30.802 29.700 -0.001 0.000 1.463 61 E HN 0.465 nan 8.360 nan 0.000 0.389 62 L N 2.232 123.455 121.223 0.001 0.000 2.452 62 L HA 0.169 4.509 4.340 -0.000 0.000 0.267 62 L C 1.899 178.772 176.870 0.004 0.000 1.188 62 L CA -0.009 54.834 54.840 0.005 0.000 0.821 62 L CB 0.997 43.063 42.059 0.011 0.000 1.102 62 L HN 0.590 nan 8.230 nan 0.000 0.470 63 S N -0.269 115.436 115.700 0.009 0.000 2.377 63 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 63 S C 0.764 175.373 174.600 0.015 0.000 1.030 63 S CA 0.293 58.499 58.200 0.009 0.000 0.970 63 S CB -0.155 63.053 63.200 0.012 0.000 0.830 63 S HN 0.786 nan 8.310 nan 0.000 0.473 64 D N 2.121 122.540 120.400 0.031 0.000 2.363 64 D HA 0.054 4.694 4.640 -0.000 0.000 0.263 64 D C 0.756 177.082 176.300 0.045 0.000 1.258 64 D CA 0.009 54.046 54.000 0.061 0.000 0.907 64 D CB 0.699 41.552 40.800 0.089 0.000 1.107 64 D HN 0.010 nan 8.370 nan 0.000 0.495 65 K N 3.559 123.956 120.400 -0.005 0.000 2.117 65 K HA -0.237 4.083 4.320 -0.000 0.000 0.215 65 K C 1.844 178.297 176.600 -0.245 0.000 1.053 65 K CA 1.513 57.702 56.287 -0.162 0.000 0.935 65 K CB -0.602 31.721 32.500 -0.295 0.000 0.719 65 K HN 0.524 nan 8.250 nan 0.000 0.460 66 F N 1.056 120.995 119.950 -0.018 0.000 2.098 66 F HA -0.078 4.449 4.527 -0.000 0.000 0.294 66 F C 2.544 178.335 175.800 -0.016 0.000 1.107 66 F CA 1.114 59.101 58.000 -0.022 0.000 1.234 66 F CB -0.518 38.467 39.000 -0.025 0.000 1.002 66 F HN 0.126 nan 8.300 nan 0.000 0.472 67 E N 0.163 120.465 120.200 0.170 0.000 2.130 67 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 67 E C 2.044 178.670 176.600 0.043 0.000 0.998 67 E CA 1.215 57.669 56.400 0.089 0.000 0.806 67 E CB -0.362 29.379 29.700 0.068 0.000 0.738 67 E HN 0.384 nan 8.360 nan 0.000 0.459 68 N N 0.082 118.793 118.700 0.018 0.000 2.244 68 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 68 N C 1.868 177.367 175.510 -0.018 0.000 1.016 68 N CA 0.763 53.809 53.050 -0.007 0.000 0.866 68 N CB 0.026 38.498 38.487 -0.026 0.000 0.980 68 N HN 0.171 nan 8.380 nan 0.000 0.430 69 M N 0.160 119.740 119.600 -0.033 0.000 2.117 69 M HA -0.069 4.411 4.480 -0.000 0.000 0.262 69 M C 2.178 178.474 176.300 -0.006 0.000 1.065 69 M CA 1.567 56.845 55.300 -0.037 0.000 1.114 69 M CB -0.320 32.241 32.600 -0.065 0.000 1.361 69 M HN 0.188 nan 8.290 nan 0.000 0.408 70 G N -0.445 108.364 108.800 0.016 0.000 2.446 70 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 70 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 70 G C 1.531 176.437 174.900 0.010 0.000 1.168 70 G CA 1.026 46.138 45.100 0.020 0.000 0.771 70 G HN 0.561 nan 8.290 nan 0.000 0.551 71 A N -0.285 122.540 122.820 0.008 0.000 1.873 71 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 71 A C 2.393 179.976 177.584 -0.001 0.000 1.186 71 A CA 2.122 54.161 52.037 0.004 0.000 0.616 71 A CB -0.508 18.494 19.000 0.003 0.000 0.823 71 A HN 0.285 nan 8.150 nan 0.000 0.442 72 Q N -0.661 119.136 119.800 -0.006 0.000 2.152 72 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 72 Q C 2.074 178.070 176.000 -0.007 0.000 0.985 72 Q CA 1.828 57.626 55.803 -0.009 0.000 0.863 72 Q CB -0.508 28.220 28.738 -0.017 0.000 0.904 72 Q HN 0.766 nan 8.270 nan 0.000 0.422 73 M N -1.314 118.283 119.600 -0.006 0.000 2.101 73 M HA -0.180 4.300 4.480 -0.000 0.000 0.259 73 M C 2.102 178.402 176.300 -0.001 0.000 1.083 73 M CA 1.306 56.604 55.300 -0.003 0.000 1.114 73 M CB -0.468 32.132 32.600 -0.001 0.000 1.281 73 M HN 0.006 nan 8.290 nan 0.000 0.422 74 V N 0.818 120.733 119.914 0.001 0.000 2.250 74 V HA -0.366 3.754 4.120 -0.000 0.000 0.253 74 V C 2.357 178.451 176.094 0.000 0.000 1.065 74 V CA 2.570 64.871 62.300 0.002 0.000 1.039 74 V CB -1.023 30.802 31.823 0.003 0.000 0.647 74 V HN 0.550 nan 8.190 nan 0.000 0.446 75 R N 0.980 121.480 120.500 -0.000 0.000 2.127 75 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 75 R C 2.020 178.319 176.300 -0.001 0.000 1.134 75 R CA 2.360 58.460 56.100 -0.001 0.000 0.975 75 R CB -0.524 29.775 30.300 -0.001 0.000 0.865 75 R HN 0.683 nan 8.270 nan 0.000 0.447 76 E N -0.100 120.099 120.200 -0.001 0.000 2.028 76 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 76 E C 1.812 178.412 176.600 -0.000 0.000 0.984 76 E CA 1.356 57.756 56.400 -0.001 0.000 0.800 76 E CB -0.211 29.487 29.700 -0.002 0.000 0.758 76 E HN 0.148 nan 8.360 nan 0.000 0.448 77 V N 1.191 121.105 119.914 -0.000 0.000 2.233 77 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 77 V C 2.427 178.521 176.094 0.000 0.000 1.050 77 V CA 2.090 64.390 62.300 0.000 0.000 1.010 77 V CB -0.871 30.953 31.823 0.001 0.000 0.637 77 V HN 0.547 nan 8.190 nan 0.000 0.444 78 A N -0.174 122.646 122.820 0.000 0.000 2.139 78 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 78 A C 2.465 180.049 177.584 0.000 0.000 1.159 78 A CA 2.257 54.294 52.037 -0.000 0.000 0.662 78 A CB -0.658 18.342 19.000 -0.001 0.000 0.796 78 A HN 0.726 nan 8.150 nan 0.000 0.463 79 S N -0.748 114.952 115.700 0.001 0.000 2.470 79 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 79 S C 1.861 176.462 174.600 0.002 0.000 1.006 79 S CA 0.803 59.004 58.200 0.001 0.000 0.934 79 S CB -0.251 62.950 63.200 0.002 0.000 0.778 79 S HN 0.587 nan 8.310 nan 0.000 0.517 80 R N 0.686 121.186 120.500 0.001 0.000 2.193 80 R HA 0.117 4.457 4.340 -0.000 0.000 0.213 80 R C 1.887 178.187 176.300 0.001 0.000 1.055 80 R CA 1.427 57.527 56.100 0.000 0.000 0.995 80 R CB -0.628 29.672 30.300 -0.001 0.000 0.893 80 R HN 0.429 nan 8.270 nan 0.000 0.459 81 T N 0.239 114.794 114.554 0.001 0.000 3.098 81 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 81 T C 0.957 175.658 174.700 0.002 0.000 1.145 81 T CA 0.918 63.018 62.100 0.001 0.000 1.092 81 T CB -0.195 68.674 68.868 0.001 0.000 0.908 81 T HN 0.162 nan 8.240 nan 0.000 0.526 82 N N 1.161 119.862 118.700 0.002 0.000 2.313 82 N HA 0.055 4.795 4.740 -0.000 0.000 0.207 82 N C 1.118 176.630 175.510 0.003 0.000 1.141 82 N CA -0.022 53.030 53.050 0.003 0.000 0.830 82 N CB 0.055 38.544 38.487 0.004 0.000 1.008 82 N HN 0.354 nan 8.380 nan 0.000 0.481 83 D N 0.218 120.619 120.400 0.002 0.000 2.224 83 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 83 D C 0.945 177.247 176.300 0.002 0.000 0.965 83 D CA 1.137 55.138 54.000 0.001 0.000 0.852 83 D CB 0.222 41.022 40.800 0.000 0.000 0.947 83 D HN 0.330 nan 8.370 nan 0.000 0.494 84 E N 0.077 120.279 120.200 0.003 0.000 2.501 84 E HA 0.268 4.618 4.350 -0.000 0.000 0.200 84 E C 0.215 176.818 176.600 0.004 0.000 1.016 84 E CA 0.166 56.568 56.400 0.004 0.000 0.921 84 E CB -0.219 29.484 29.700 0.005 0.000 1.034 84 E HN 0.257 nan 8.360 nan 0.000 0.468 85 A N 0.366 123.188 122.820 0.004 0.000 1.658 85 A HA 0.078 4.398 4.320 -0.000 0.000 0.220 85 A C 0.499 178.085 177.584 0.003 0.000 1.266 85 A CA 0.950 52.989 52.037 0.005 0.000 0.697 85 A CB -1.481 17.522 19.000 0.006 0.000 1.180 85 A HN 0.723 nan 8.150 nan 0.000 0.226 86 G N 0.567 109.368 108.800 0.002 0.000 2.548 86 G HA2 0.552 4.512 3.960 -0.000 0.000 0.301 86 G HA3 0.552 4.512 3.960 -0.000 0.000 0.301 86 G C -0.328 174.571 174.900 -0.003 0.000 1.349 86 G CA 0.140 45.240 45.100 -0.000 0.000 0.792 86 G HN 0.341 nan 8.290 nan 0.000 0.481 87 D N -0.085 120.312 120.400 -0.005 0.000 2.400 87 D HA 0.136 4.776 4.640 -0.000 0.000 0.242 87 D C 2.126 178.422 176.300 -0.007 0.000 1.077 87 D CA 1.270 55.266 54.000 -0.008 0.000 0.943 87 D CB 0.047 40.840 40.800 -0.013 0.000 0.882 87 D HN 0.478 nan 8.370 nan 0.000 0.529 88 G N -0.467 108.331 108.800 -0.005 0.000 2.421 88 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 88 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 88 G C 1.749 176.647 174.900 -0.004 0.000 1.171 88 G CA 0.970 46.068 45.100 -0.004 0.000 0.775 88 G HN 0.220 nan 8.290 nan 0.000 0.543 89 T N 1.076 115.628 114.554 -0.003 0.000 2.607 89 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 89 T C 2.645 177.342 174.700 -0.004 0.000 1.049 89 T CA 2.097 64.196 62.100 -0.002 0.000 1.162 89 T CB -0.662 68.205 68.868 -0.002 0.000 0.863 89 T HN 0.330 nan 8.240 nan 0.000 0.424 90 T N 1.418 115.969 114.554 -0.006 0.000 2.833 90 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 90 T C 2.189 176.885 174.700 -0.008 0.000 1.054 90 T CA 1.580 63.676 62.100 -0.007 0.000 1.135 90 T CB -0.523 68.340 68.868 -0.009 0.000 0.869 90 T HN 0.427 nan 8.240 nan 0.000 0.466 91 T N 1.746 116.295 114.554 -0.008 0.000 2.851 91 T HA 0.139 4.489 4.350 -0.000 0.000 0.262 91 T C 2.479 177.176 174.700 -0.006 0.000 1.043 91 T CA 0.856 62.951 62.100 -0.009 0.000 1.140 91 T CB -0.464 68.398 68.868 -0.010 0.000 0.872 91 T HN 0.408 nan 8.240 nan 0.000 0.446 92 A N 1.630 124.447 122.820 -0.004 0.000 1.908 92 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 92 A C 2.527 180.109 177.584 -0.002 0.000 1.181 92 A CA 2.205 54.241 52.037 -0.002 0.000 0.627 92 A CB -1.343 17.656 19.000 -0.001 0.000 0.818 92 A HN 0.464 nan 8.150 nan 0.000 0.445 93 T N -0.331 114.221 114.554 -0.003 0.000 2.643 93 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 93 T C 1.878 176.576 174.700 -0.004 0.000 1.045 93 T CA 1.652 63.750 62.100 -0.003 0.000 1.155 93 T CB -0.557 68.309 68.868 -0.004 0.000 0.863 93 T HN 0.148 nan 8.240 nan 0.000 0.420 94 V N 1.459 121.369 119.914 -0.006 0.000 2.469 94 V HA -0.129 3.991 4.120 -0.000 0.000 0.251 94 V C 2.415 178.505 176.094 -0.006 0.000 1.064 94 V CA 1.393 63.689 62.300 -0.007 0.000 1.066 94 V CB -0.703 31.114 31.823 -0.010 0.000 0.667 94 V HN 0.400 nan 8.190 nan 0.000 0.461 95 L N -0.340 120.880 121.223 -0.005 0.000 2.023 95 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 95 L C 2.771 179.640 176.870 -0.001 0.000 1.073 95 L CA 1.421 56.259 54.840 -0.004 0.000 0.745 95 L CB -0.783 41.274 42.059 -0.003 0.000 0.900 95 L HN 0.333 nan 8.230 nan 0.000 0.435 96 A N -0.525 122.295 122.820 -0.001 0.000 1.892 96 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 96 A C 2.230 179.815 177.584 0.002 0.000 1.188 96 A CA 2.200 54.237 52.037 0.001 0.000 0.631 96 A CB -0.803 18.198 19.000 0.002 0.000 0.822 96 A HN 0.527 nan 8.150 nan 0.000 0.447 97 Q N -0.711 119.089 119.800 0.000 0.000 2.135 97 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 97 Q C 2.220 178.220 176.000 0.000 0.000 0.981 97 Q CA 1.776 57.580 55.803 0.000 0.000 0.856 97 Q CB -0.315 28.422 28.738 -0.001 0.000 0.902 97 Q HN 0.648 nan 8.270 nan 0.000 0.425 98 A N 0.601 123.420 122.820 -0.001 0.000 1.873 98 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 98 A C 1.988 179.572 177.584 0.000 0.000 1.186 98 A CA 1.184 53.220 52.037 -0.002 0.000 0.616 98 A CB -0.595 18.403 19.000 -0.004 0.000 0.823 98 A HN 0.419 nan 8.150 nan 0.000 0.442 99 I N -0.389 120.182 120.570 0.001 0.000 2.142 99 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 99 I C 2.390 178.510 176.117 0.004 0.000 1.078 99 I CA 1.273 62.574 61.300 0.003 0.000 1.343 99 I CB -0.440 37.562 38.000 0.004 0.000 1.046 99 I HN 0.148 nan 8.210 nan 0.000 0.405 100 V N 0.856 120.773 119.914 0.005 0.000 2.287 100 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 100 V C 2.654 178.751 176.094 0.006 0.000 1.053 100 V CA 2.134 64.438 62.300 0.007 0.000 1.027 100 V CB -0.851 30.977 31.823 0.007 0.000 0.646 100 V HN 0.428 nan 8.190 nan 0.000 0.447 101 R N -0.170 120.333 120.500 0.004 0.000 2.096 101 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 101 R C 2.306 178.608 176.300 0.003 0.000 1.139 101 R CA 2.029 58.131 56.100 0.003 0.000 0.952 101 R CB -0.174 30.127 30.300 0.001 0.000 0.854 101 R HN 0.508 nan 8.270 nan 0.000 0.436 102 E N -0.735 119.467 120.200 0.003 0.000 2.076 102 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 102 E C 1.896 178.499 176.600 0.004 0.000 0.979 102 E CA 1.127 57.529 56.400 0.003 0.000 0.807 102 E CB -0.507 29.195 29.700 0.002 0.000 0.761 102 E HN 0.563 nan 8.360 nan 0.000 0.454 103 G N 1.932 110.735 108.800 0.005 0.000 2.511 103 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 103 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 103 G C 1.742 176.647 174.900 0.008 0.000 1.218 103 G CA 0.981 46.085 45.100 0.007 0.000 0.788 103 G HN 0.193 nan 8.290 nan 0.000 0.560 104 L N 0.062 121.290 121.223 0.008 0.000 2.042 104 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 104 L C 2.918 179.792 176.870 0.007 0.000 1.076 104 L CA 1.401 56.246 54.840 0.009 0.000 0.749 104 L CB -0.468 41.597 42.059 0.010 0.000 0.893 104 L HN 0.170 nan 8.230 nan 0.000 0.432 105 K N 0.222 120.625 120.400 0.005 0.000 2.044 105 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 105 K C 2.220 178.822 176.600 0.004 0.000 1.049 105 K CA 1.735 58.024 56.287 0.004 0.000 0.927 105 K CB -0.221 32.280 32.500 0.003 0.000 0.713 105 K HN 0.337 nan 8.250 nan 0.000 0.443 106 A N 0.833 123.656 122.820 0.005 0.000 1.845 106 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 106 A C 2.329 179.916 177.584 0.006 0.000 1.195 106 A CA 1.688 53.728 52.037 0.005 0.000 0.616 106 A CB -0.893 18.110 19.000 0.005 0.000 0.832 106 A HN 0.118 nan 8.150 nan 0.000 0.443 107 V N 0.077 119.996 119.914 0.007 0.000 2.277 107 V HA -0.385 3.735 4.120 -0.000 0.000 0.253 107 V C 3.071 179.169 176.094 0.008 0.000 1.067 107 V CA 2.407 64.712 62.300 0.009 0.000 1.047 107 V CB -1.331 30.499 31.823 0.011 0.000 0.649 107 V HN 0.668 nan 8.190 nan 0.000 0.447 108 A N -0.286 122.538 122.820 0.007 0.000 1.948 108 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 108 A C 2.247 179.834 177.584 0.004 0.000 1.177 108 A CA 2.165 54.206 52.037 0.006 0.000 0.636 108 A CB -0.752 18.251 19.000 0.005 0.000 0.815 108 A HN 0.722 nan 8.150 nan 0.000 0.449 109 A N -2.221 120.601 122.820 0.004 0.000 2.239 109 A HA 0.386 4.706 4.320 -0.000 0.000 0.209 109 A C 1.868 179.454 177.584 0.003 0.000 1.171 109 A CA 1.315 53.354 52.037 0.003 0.000 0.768 109 A CB -0.924 18.078 19.000 0.003 0.000 0.790 109 A HN 1.915 nan 8.150 nan 0.000 0.478 110 G N -1.914 106.888 108.800 0.004 0.000 2.259 110 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 110 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 110 G C 0.335 175.238 174.900 0.004 0.000 1.001 110 G CA 0.061 45.163 45.100 0.004 0.000 0.627 110 G HN 0.362 nan 8.290 nan 0.000 0.501 111 M N 1.571 121.174 119.600 0.005 0.000 2.245 111 M HA 0.106 4.586 4.480 -0.000 0.000 0.335 111 M C 0.829 177.133 176.300 0.006 0.000 1.155 111 M CA 0.058 55.361 55.300 0.005 0.000 1.055 111 M CB 0.214 32.817 32.600 0.005 0.000 1.670 111 M HN 0.356 nan 8.290 nan 0.000 0.447 112 N N 5.308 124.012 118.700 0.006 0.000 2.452 112 N HA 0.089 4.829 4.740 -0.000 0.000 0.266 112 N C -1.939 173.576 175.510 0.009 0.000 1.175 112 N CA -1.589 51.465 53.050 0.008 0.000 0.945 112 N CB 0.965 39.456 38.487 0.007 0.000 1.063 112 N HN 0.338 nan 8.380 nan 0.000 0.472 113 P HA -0.171 nan 4.420 nan 0.000 0.215 113 P C 1.595 178.901 177.300 0.011 0.000 1.157 113 P CA 1.314 64.421 63.100 0.012 0.000 0.868 113 P CB 0.177 31.886 31.700 0.015 0.000 0.788 114 M N -0.122 119.484 119.600 0.011 0.000 2.106 114 M HA -0.147 4.333 4.480 -0.000 0.000 0.259 114 M C 1.709 178.014 176.300 0.009 0.000 1.068 114 M CA 1.633 56.939 55.300 0.010 0.000 1.100 114 M CB -1.900 30.706 32.600 0.010 0.000 1.351 114 M HN -0.026 nan 8.290 nan 0.000 0.404 115 D N 0.600 121.005 120.400 0.008 0.000 2.084 115 D HA -0.051 4.588 4.640 -0.000 0.000 0.196 115 D C 2.360 178.664 176.300 0.007 0.000 0.985 115 D CA 1.016 55.020 54.000 0.007 0.000 0.826 115 D CB -0.296 40.508 40.800 0.006 0.000 0.978 115 D HN 0.311 nan 8.370 nan 0.000 0.456 116 L N 0.946 122.174 121.223 0.007 0.000 2.043 116 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 116 L C 2.526 179.401 176.870 0.007 0.000 1.075 116 L CA 1.199 56.044 54.840 0.007 0.000 0.752 116 L CB -0.452 41.611 42.059 0.008 0.000 0.891 116 L HN 0.002 nan 8.230 nan 0.000 0.432 117 K N 0.522 120.927 120.400 0.008 0.000 2.152 117 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 117 K C 2.244 178.849 176.600 0.007 0.000 1.048 117 K CA 1.551 57.843 56.287 0.008 0.000 0.933 117 K CB 0.043 32.548 32.500 0.009 0.000 0.721 117 K HN 0.139 nan 8.250 nan 0.000 0.447 118 R N -0.027 120.477 120.500 0.007 0.000 2.055 118 R HA -0.019 4.321 4.340 -0.000 0.000 0.228 118 R C 2.314 178.617 176.300 0.007 0.000 1.143 118 R CA 2.020 58.124 56.100 0.007 0.000 0.945 118 R CB -1.212 29.092 30.300 0.006 0.000 0.841 118 R HN 0.210 nan 8.270 nan 0.000 0.429 119 G N 0.486 109.290 108.800 0.006 0.000 2.479 119 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 119 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 119 G C 1.468 176.372 174.900 0.007 0.000 1.115 119 G CA 1.065 46.169 45.100 0.007 0.000 0.757 119 G HN 0.367 nan 8.290 nan 0.000 0.560 120 I N 0.292 120.866 120.570 0.007 0.000 2.333 120 I HA -0.044 4.126 4.170 -0.000 0.000 0.246 120 I C 2.143 178.264 176.117 0.007 0.000 1.106 120 I CA 0.758 62.062 61.300 0.007 0.000 1.411 120 I CB -0.035 37.969 38.000 0.007 0.000 1.082 120 I HN 0.006 nan 8.210 nan 0.000 0.420 121 D N 0.402 120.806 120.400 0.007 0.000 2.117 121 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 121 D C 2.320 178.624 176.300 0.007 0.000 0.982 121 D CA 1.045 55.049 54.000 0.007 0.000 0.828 121 D CB -0.193 40.610 40.800 0.006 0.000 0.967 121 D HN 0.079 nan 8.370 nan 0.000 0.464 122 V N 1.618 121.537 119.914 0.007 0.000 2.216 122 V HA -0.275 3.845 4.120 -0.000 0.000 0.243 122 V C 2.583 178.682 176.094 0.008 0.000 1.044 122 V CA 2.092 64.397 62.300 0.008 0.000 0.995 122 V CB -1.000 30.827 31.823 0.007 0.000 0.633 122 V HN 0.204 nan 8.190 nan 0.000 0.446 123 A N -0.733 122.092 122.820 0.008 0.000 1.971 123 A HA -0.337 3.983 4.320 -0.000 0.000 0.222 123 A C 2.320 179.910 177.584 0.010 0.000 1.182 123 A CA 2.965 55.007 52.037 0.009 0.000 0.649 123 A CB -1.162 17.843 19.000 0.009 0.000 0.818 123 A HN 0.578 nan 8.150 nan 0.000 0.458 124 T N -0.220 114.339 114.554 0.009 0.000 2.737 124 T HA 0.046 4.396 4.350 -0.000 0.000 0.265 124 T C 2.266 176.972 174.700 0.010 0.000 1.038 124 T CA 1.595 63.700 62.100 0.009 0.000 1.144 124 T CB -0.473 68.400 68.868 0.008 0.000 0.866 124 T HN 0.663 nan 8.240 nan 0.000 0.434 125 A N 1.944 124.770 122.820 0.009 0.000 1.908 125 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 125 A C 2.275 179.866 177.584 0.012 0.000 1.181 125 A CA 1.346 53.389 52.037 0.010 0.000 0.627 125 A CB -0.372 18.633 19.000 0.009 0.000 0.818 125 A HN 0.252 nan 8.150 nan 0.000 0.445 126 K N -0.346 120.061 120.400 0.012 0.000 2.152 126 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 126 K C 1.910 178.520 176.600 0.016 0.000 1.048 126 K CA 1.466 57.761 56.287 0.013 0.000 0.933 126 K CB -0.489 32.019 32.500 0.013 0.000 0.721 126 K HN 0.424 nan 8.250 nan 0.000 0.447 127 V N 0.482 120.405 119.914 0.015 0.000 2.500 127 V HA -0.103 4.017 4.120 -0.000 0.000 0.243 127 V C 2.309 178.414 176.094 0.018 0.000 1.039 127 V CA 0.747 63.057 62.300 0.017 0.000 1.053 127 V CB -0.153 31.679 31.823 0.015 0.000 0.695 127 V HN -0.084 nan 8.190 nan 0.000 0.463 128 V N 0.704 120.627 119.914 0.015 0.000 2.828 128 V HA -0.262 3.857 4.120 -0.000 0.000 0.260 128 V C 2.308 178.413 176.094 0.018 0.000 1.101 128 V CA 2.315 64.624 62.300 0.015 0.000 1.123 128 V CB -0.502 31.329 31.823 0.013 0.000 0.704 128 V HN 0.720 nan 8.190 nan 0.000 0.493 129 E N 0.426 120.637 120.200 0.018 0.000 2.079 129 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 129 E C 2.220 178.834 176.600 0.024 0.000 0.961 129 E CA 0.811 57.222 56.400 0.019 0.000 0.823 129 E CB -0.194 29.516 29.700 0.017 0.000 0.789 129 E HN 0.453 nan 8.360 nan 0.000 0.459 130 A N 0.936 123.771 122.820 0.024 0.000 2.194 130 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 130 A C 1.979 179.585 177.584 0.036 0.000 1.162 130 A CA 0.955 53.010 52.037 0.029 0.000 0.674 130 A CB -0.550 18.468 19.000 0.029 0.000 0.789 130 A HN 0.374 nan 8.150 nan 0.000 0.470 131 I N -0.807 119.783 120.570 0.033 0.000 2.270 131 I HA -0.153 4.016 4.170 -0.000 0.000 0.239 131 I C 2.255 178.399 176.117 0.044 0.000 1.080 131 I CA 0.905 62.228 61.300 0.038 0.000 1.383 131 I CB -0.131 37.887 38.000 0.030 0.000 1.097 131 I HN 0.156 nan 8.210 nan 0.000 0.420 132 K N 0.575 120.996 120.400 0.036 0.000 2.044 132 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 132 K C 1.628 178.251 176.600 0.039 0.000 1.049 132 K CA 1.784 58.092 56.287 0.036 0.000 0.927 132 K CB -0.940 31.576 32.500 0.028 0.000 0.713 132 K HN 0.389 nan 8.250 nan 0.000 0.443 133 S N 0.113 115.835 115.700 0.036 0.000 3.305 133 S HA 0.321 4.791 4.470 -0.000 0.000 0.248 133 S C 0.643 175.270 174.600 0.045 0.000 1.288 133 S CA 0.261 58.482 58.200 0.035 0.000 1.249 133 S CB -0.192 63.025 63.200 0.029 0.000 1.116 133 S HN 0.315 nan 8.310 nan 0.000 0.465 134 A N -0.595 122.260 122.820 0.058 0.000 2.418 134 A HA 0.637 4.956 4.320 -0.000 0.000 0.204 134 A C 0.419 178.073 177.584 0.117 0.000 1.744 134 A CA 0.093 52.179 52.037 0.082 0.000 1.159 134 A CB -0.441 18.611 19.000 0.087 0.000 1.020 134 A HN 1.091 nan 8.150 nan 0.000 0.451 135 A N 1.118 123.996 122.820 0.097 0.000 2.274 135 A HA 0.659 4.979 4.320 -0.000 0.000 0.309 135 A C 0.248 177.883 177.584 0.085 0.000 1.226 135 A CA -0.473 51.639 52.037 0.124 0.000 0.853 135 A CB 0.141 19.197 19.000 0.093 0.000 1.146 135 A HN 0.425 nan 8.150 nan 0.000 0.518 136 R N 2.810 123.363 120.500 0.088 0.000 2.442 136 R HA 0.277 4.617 4.340 -0.000 0.000 0.291 136 R C -2.463 173.846 176.300 0.015 0.000 1.069 136 R CA -1.179 54.910 56.100 -0.018 0.000 1.022 136 R CB 0.155 30.354 30.300 -0.169 0.000 0.976 136 R HN 0.471 nan 8.270 nan 0.000 0.443 137 P HA 0.118 nan 4.420 nan 0.000 0.274 137 P C -0.786 176.517 177.300 0.004 0.000 1.246 137 P CA -0.403 62.701 63.100 0.007 0.000 0.795 137 P CB 0.743 32.443 31.700 -0.001 0.000 1.006 138 V N 2.187 122.107 119.914 0.010 0.000 2.439 138 V HA 0.242 4.362 4.120 -0.000 0.000 0.277 138 V C 0.589 176.684 176.094 0.003 0.000 1.008 138 V CA -0.196 62.108 62.300 0.008 0.000 0.846 138 V CB 0.422 32.256 31.823 0.019 0.000 1.031 138 V HN 0.693 nan 8.190 nan 0.000 0.441 139 N N 1.927 120.625 118.700 -0.003 0.000 2.594 139 N HA 0.090 4.830 4.740 -0.000 0.000 0.237 139 N C 0.414 175.920 175.510 -0.007 0.000 1.057 139 N CA -0.594 52.454 53.050 -0.004 0.000 0.883 139 N CB 0.394 38.878 38.487 -0.005 0.000 1.538 139 N HN 0.518 nan 8.380 nan 0.000 0.451 140 D N 1.358 121.752 120.400 -0.009 0.000 2.419 140 D HA 0.056 4.696 4.640 -0.000 0.000 0.236 140 D C 0.395 176.689 176.300 -0.011 0.000 1.165 140 D CA 0.358 54.351 54.000 -0.011 0.000 0.882 140 D CB 1.624 42.416 40.800 -0.013 0.000 1.201 140 D HN 0.011 nan 8.370 nan 0.000 0.443 141 S N 0.305 115.998 115.700 -0.013 0.000 2.522 141 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 141 S C 1.802 176.393 174.600 -0.015 0.000 0.986 141 S CA 0.783 58.974 58.200 -0.016 0.000 0.929 141 S CB 0.096 63.285 63.200 -0.019 0.000 0.769 141 S HN 0.528 nan 8.310 nan 0.000 0.529 142 S N 1.139 116.831 115.700 -0.013 0.000 2.446 142 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 142 S C 1.473 176.068 174.600 -0.007 0.000 1.016 142 S CA 0.248 58.441 58.200 -0.011 0.000 0.943 142 S CB -0.191 63.003 63.200 -0.011 0.000 0.786 142 S HN 0.543 nan 8.310 nan 0.000 0.508 143 E N 1.352 121.548 120.200 -0.007 0.000 2.042 143 E HA 0.076 4.426 4.350 -0.000 0.000 0.189 143 E C 1.923 178.525 176.600 0.003 0.000 0.974 143 E CA 0.721 57.121 56.400 -0.001 0.000 0.806 143 E CB -0.375 29.322 29.700 -0.004 0.000 0.769 143 E HN 0.218 nan 8.360 nan 0.000 0.451 144 V N 1.360 121.273 119.914 -0.002 0.000 2.828 144 V HA -0.236 3.884 4.120 -0.000 0.000 0.260 144 V C 1.944 178.034 176.094 -0.007 0.000 1.101 144 V CA 1.776 64.075 62.300 -0.003 0.000 1.123 144 V CB -0.501 31.317 31.823 -0.008 0.000 0.704 144 V HN 0.342 nan 8.190 nan 0.000 0.493 145 A N -0.972 121.843 122.820 -0.009 0.000 2.169 145 A HA 0.003 4.323 4.320 -0.000 0.000 0.210 145 A C 2.049 179.632 177.584 -0.002 0.000 1.168 145 A CA 0.877 52.905 52.037 -0.014 0.000 0.813 145 A CB -0.039 18.948 19.000 -0.022 0.000 0.861 145 A HN 0.515 nan 8.150 nan 0.000 0.481 146 Q N -0.548 119.256 119.800 0.007 0.000 2.250 146 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 146 Q C 1.413 177.430 176.000 0.027 0.000 0.941 146 Q CA 1.599 57.413 55.803 0.018 0.000 0.872 146 Q CB -0.077 28.674 28.738 0.021 0.000 0.965 146 Q HN 0.238 nan 8.270 nan 0.000 0.480 147 V N 0.029 119.959 119.914 0.026 0.000 2.951 147 V HA 0.040 4.160 4.120 -0.000 0.000 0.255 147 V C 1.912 178.018 176.094 0.021 0.000 1.088 147 V CA 1.481 63.801 62.300 0.032 0.000 1.109 147 V CB -0.132 31.712 31.823 0.035 0.000 0.724 147 V HN 0.568 nan 8.190 nan 0.000 0.471 148 G N -0.775 108.032 108.800 0.011 0.000 2.430 148 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 148 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 148 G C 1.664 176.570 174.900 0.010 0.000 1.146 148 G CA 1.243 46.346 45.100 0.004 0.000 0.793 148 G HN 0.439 nan 8.290 nan 0.000 0.537 149 T N 1.145 115.708 114.554 0.015 0.000 2.770 149 T HA 0.058 4.408 4.350 -0.000 0.000 0.258 149 T C 2.409 177.125 174.700 0.027 0.000 1.039 149 T CA 0.496 62.611 62.100 0.024 0.000 1.143 149 T CB -0.122 68.761 68.868 0.025 0.000 0.866 149 T HN 0.178 nan 8.240 nan 0.000 0.428 150 I N 1.200 121.786 120.570 0.028 0.000 2.194 150 I HA -0.185 3.985 4.170 -0.000 0.000 0.246 150 I C 2.402 178.532 176.117 0.022 0.000 1.093 150 I CA 1.035 62.352 61.300 0.028 0.000 1.355 150 I CB -0.332 37.690 38.000 0.036 0.000 1.046 150 I HN 0.153 nan 8.210 nan 0.000 0.413 151 S N 0.140 115.852 115.700 0.020 0.000 2.595 151 S HA 0.039 4.509 4.470 -0.000 0.000 0.235 151 S C 1.309 175.919 174.600 0.017 0.000 0.974 151 S CA 0.916 59.126 58.200 0.016 0.000 0.942 151 S CB -0.142 63.066 63.200 0.015 0.000 0.766 151 S HN 0.521 nan 8.310 nan 0.000 0.536 152 A N 0.817 123.649 122.820 0.021 0.000 2.631 152 A HA 0.435 4.755 4.320 -0.000 0.000 0.294 152 A C 0.517 178.117 177.584 0.026 0.000 1.156 152 A CA -0.468 51.585 52.037 0.027 0.000 0.963 152 A CB -0.402 18.620 19.000 0.037 0.000 1.202 152 A HN 0.495 nan 8.150 nan 0.000 0.523 153 N N -1.227 117.485 118.700 0.020 0.000 2.713 153 N HA -0.252 4.488 4.740 -0.000 0.000 0.251 153 N C 0.813 176.336 175.510 0.021 0.000 1.117 153 N CA 1.010 54.070 53.050 0.016 0.000 0.770 153 N CB -0.884 37.610 38.487 0.012 0.000 1.137 153 N HN 1.390 nan 8.380 nan 0.000 0.566 154 G N -0.577 108.240 108.800 0.028 0.000 2.192 154 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.193 154 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.193 154 G C -0.350 174.576 174.900 0.044 0.000 0.999 154 G CA -0.182 44.938 45.100 0.032 0.000 0.659 154 G HN 0.349 nan 8.290 nan 0.000 0.503 155 E N 1.959 122.191 120.200 0.054 0.000 1.774 155 E HA 0.247 4.597 4.350 -0.000 0.000 0.265 155 E C 1.618 178.278 176.600 0.100 0.000 1.207 155 E CA 0.526 56.977 56.400 0.086 0.000 1.054 155 E CB 0.132 29.892 29.700 0.099 0.000 1.074 155 E HN 0.518 nan 8.360 nan 0.000 0.433 156 S N 1.764 117.519 115.700 0.093 0.000 2.465 156 S HA -0.196 4.274 4.470 -0.000 0.000 0.241 156 S C 1.529 176.189 174.600 0.100 0.000 1.000 156 S CA 0.520 58.766 58.200 0.077 0.000 0.964 156 S CB -0.230 63.010 63.200 0.068 0.000 0.763 156 S HN 0.540 nan 8.310 nan 0.000 0.512 157 F N 2.112 122.064 119.950 0.003 0.000 2.206 157 F HA 0.159 4.686 4.527 -0.000 0.000 0.298 157 F C 1.732 177.533 175.800 0.002 0.000 1.090 157 F CA 0.868 58.869 58.000 0.002 0.000 1.323 157 F CB -0.191 38.810 39.000 0.001 0.000 1.028 157 F HN 0.100 nan 8.300 nan 0.000 0.492 158 I N -0.234 120.368 120.570 0.054 0.000 2.716 158 I HA -0.051 4.119 4.170 -0.000 0.000 0.259 158 I C 2.629 178.702 176.117 -0.073 0.000 1.172 158 I CA 0.916 62.194 61.300 -0.037 0.000 1.478 158 I CB -1.087 36.954 38.000 0.069 0.000 1.104 158 I HN 0.249 nan 8.210 nan 0.000 0.439 159 G N 0.052 108.829 108.800 -0.038 0.000 2.422 159 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 159 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 159 G C 1.639 176.497 174.900 -0.070 0.000 1.146 159 G CA 0.348 45.427 45.100 -0.035 0.000 0.769 159 G HN 0.263 nan 8.290 nan 0.000 0.547 160 Q N -0.627 119.104 119.800 -0.116 0.000 2.163 160 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 160 Q C 2.655 178.548 176.000 -0.179 0.000 0.954 160 Q CA 0.956 56.678 55.803 -0.134 0.000 0.851 160 Q CB -0.073 28.578 28.738 -0.145 0.000 0.928 160 Q HN 0.406 nan 8.270 nan 0.000 0.459 161 Q N 0.699 120.331 119.800 -0.280 0.000 2.077 161 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 161 Q C 1.933 177.847 176.000 -0.143 0.000 0.989 161 Q CA 1.562 57.202 55.803 -0.272 0.000 0.853 161 Q CB -0.272 28.255 28.738 -0.351 0.000 0.907 161 Q HN 0.400 nan 8.270 nan 0.000 0.418 162 I N -0.509 119.997 120.570 -0.106 0.000 2.286 162 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 162 I C 2.137 178.221 176.117 -0.055 0.000 1.104 162 I CA 0.908 62.170 61.300 -0.063 0.000 1.397 162 I CB -0.467 37.508 38.000 -0.042 0.000 1.072 162 I HN 0.197 nan 8.210 nan 0.000 0.417 163 A N 0.311 123.096 122.820 -0.058 0.000 1.948 163 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 163 A C 2.207 179.762 177.584 -0.047 0.000 1.177 163 A CA 2.272 54.282 52.037 -0.046 0.000 0.636 163 A CB -0.675 18.298 19.000 -0.045 0.000 0.815 163 A HN 0.464 nan 8.150 nan 0.000 0.449 164 E N -0.302 119.860 120.200 -0.063 0.000 2.007 164 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 164 E C 2.216 178.789 176.600 -0.045 0.000 0.999 164 E CA 1.492 57.858 56.400 -0.057 0.000 0.811 164 E CB -0.414 29.242 29.700 -0.075 0.000 0.762 164 E HN 0.498 nan 8.360 nan 0.000 0.450 165 A N 0.284 123.076 122.820 -0.048 0.000 1.958 165 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 165 A C 2.250 179.816 177.584 -0.030 0.000 1.178 165 A CA 2.115 54.130 52.037 -0.037 0.000 0.642 165 A CB -0.647 18.331 19.000 -0.037 0.000 0.816 165 A HN 0.435 nan 8.150 nan 0.000 0.453 166 M N -1.575 118.007 119.600 -0.029 0.000 2.156 166 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 166 M C 2.102 178.389 176.300 -0.021 0.000 1.067 166 M CA 1.327 56.614 55.300 -0.023 0.000 1.131 166 M CB 0.013 32.601 32.600 -0.021 0.000 1.368 166 M HN 0.455 nan 8.290 nan 0.000 0.416 167 Q N -0.509 119.277 119.800 -0.024 0.000 2.431 167 Q HA -0.077 4.263 4.340 -0.000 0.000 0.210 167 Q C 1.087 177.075 176.000 -0.020 0.000 0.958 167 Q CA 0.535 56.325 55.803 -0.021 0.000 0.957 167 Q CB 0.256 28.980 28.738 -0.023 0.000 1.007 167 Q HN 0.296 nan 8.270 nan 0.000 0.511 168 R N -1.803 118.685 120.500 -0.021 0.000 2.435 168 R HA 0.116 4.456 4.340 -0.000 0.000 0.221 168 R C 0.575 176.864 176.300 -0.017 0.000 0.885 168 R CA 0.445 56.534 56.100 -0.019 0.000 1.018 168 R CB 1.237 31.524 30.300 -0.022 0.000 1.259 168 R HN 0.010 nan 8.270 nan 0.000 0.597 169 V N 0.006 119.909 119.914 -0.018 0.000 3.070 169 V HA 0.468 4.588 4.120 -0.000 0.000 0.355 169 V C 0.054 176.139 176.094 -0.015 0.000 1.400 169 V CA -0.187 62.103 62.300 -0.017 0.000 1.170 169 V CB 0.386 32.198 31.823 -0.020 0.000 1.169 169 V HN 0.400 nan 8.190 nan 0.000 0.554 170 G N 1.619 110.411 108.800 -0.013 0.000 2.757 170 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 170 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 170 G C 0.251 175.145 174.900 -0.010 0.000 1.452 170 G CA 0.016 45.110 45.100 -0.011 0.000 0.922 170 G HN 0.255 nan 8.290 nan 0.000 0.588 171 N N 0.687 119.382 118.700 -0.008 0.000 2.334 171 N HA -0.061 4.679 4.740 -0.000 0.000 0.187 171 N C 1.199 176.706 175.510 -0.005 0.000 1.016 171 N CA 1.773 54.819 53.050 -0.007 0.000 0.879 171 N CB 0.090 38.574 38.487 -0.004 0.000 0.965 171 N HN 0.754 nan 8.380 nan 0.000 0.438 172 E N -0.479 119.718 120.200 -0.005 0.000 3.582 172 E HA 0.285 4.635 4.350 -0.000 0.000 0.217 172 E C 0.593 177.189 176.600 -0.007 0.000 1.092 172 E CA -0.315 56.083 56.400 -0.004 0.000 1.365 172 E CB 0.490 30.190 29.700 -0.000 0.000 1.278 172 E HN 0.151 nan 8.360 nan 0.000 0.439 173 G N 0.463 109.256 108.800 -0.011 0.000 2.829 173 G HA2 0.306 4.266 3.960 -0.000 0.000 0.173 173 G HA3 0.306 4.266 3.960 -0.000 0.000 0.173 173 G C -0.316 174.572 174.900 -0.020 0.000 1.476 173 G CA -0.254 44.837 45.100 -0.016 0.000 1.072 173 G HN 0.164 nan 8.290 nan 0.000 0.577 174 V N 0.655 120.554 119.914 -0.025 0.000 2.538 174 V HA 0.504 4.624 4.120 -0.000 0.000 0.265 174 V C -0.730 175.346 176.094 -0.031 0.000 0.977 174 V CA -0.670 61.611 62.300 -0.032 0.000 0.852 174 V CB 0.044 31.840 31.823 -0.045 0.000 1.058 174 V HN 0.431 nan 8.190 nan 0.000 0.462 175 I N 4.389 124.944 120.570 -0.025 0.000 2.713 175 I HA 0.591 4.761 4.170 -0.000 0.000 0.300 175 I C 0.323 176.427 176.117 -0.021 0.000 1.009 175 I CA -0.074 61.213 61.300 -0.023 0.000 1.305 175 I CB 1.934 39.923 38.000 -0.020 0.000 1.430 175 I HN 0.488 nan 8.210 nan 0.000 0.546 176 T N 3.768 118.311 114.554 -0.019 0.000 3.223 176 T HA 0.131 4.481 4.350 -0.000 0.000 0.334 176 T C -0.544 174.150 174.700 -0.009 0.000 0.940 176 T CA -0.351 61.741 62.100 -0.015 0.000 1.272 176 T CB 0.790 69.646 68.868 -0.020 0.000 0.982 176 T HN 0.384 nan 8.240 nan 0.000 0.512 177 V N 2.777 122.688 119.914 -0.004 0.000 2.617 177 V HA 0.371 4.491 4.120 -0.000 0.000 0.304 177 V C -0.079 176.018 176.094 0.006 0.000 1.040 177 V CA 0.956 63.258 62.300 0.002 0.000 1.149 177 V CB 0.778 32.605 31.823 0.007 0.000 0.914 177 V HN 0.840 nan 8.190 nan 0.000 0.487 178 E N 3.455 123.660 120.200 0.008 0.000 2.408 178 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 178 E C -1.130 175.479 176.600 0.014 0.000 0.935 178 E CA -0.820 55.585 56.400 0.009 0.000 0.775 178 E CB 2.027 31.730 29.700 0.004 0.000 1.277 178 E HN 0.835 nan 8.360 nan 0.000 0.455 179 E N 1.066 121.274 120.200 0.013 0.000 2.373 179 E HA 0.180 4.530 4.350 -0.000 0.000 0.263 179 E C -0.247 176.361 176.600 0.013 0.000 1.073 179 E CA -0.258 56.151 56.400 0.015 0.000 0.894 179 E CB 0.824 30.531 29.700 0.011 0.000 1.008 179 E HN 0.226 nan 8.360 nan 0.000 0.420 180 N N 0.204 118.913 118.700 0.016 0.000 3.223 180 N HA 0.231 4.971 4.740 -0.000 0.000 0.350 180 N C 0.150 175.666 175.510 0.009 0.000 1.425 180 N CA -0.343 52.715 53.050 0.014 0.000 0.668 180 N CB 0.784 39.283 38.487 0.020 0.000 1.435 180 N HN 0.212 nan 8.380 nan 0.000 0.569 181 K N -0.550 119.855 120.400 0.009 0.000 2.494 181 K HA 0.370 4.690 4.320 -0.000 0.000 0.244 181 K C 1.065 177.668 176.600 0.004 0.000 1.137 181 K CA -0.155 56.136 56.287 0.005 0.000 0.872 181 K CB -1.044 31.458 32.500 0.004 0.000 1.456 181 K HN 0.478 nan 8.250 nan 0.000 0.435 182 G N 1.570 110.373 108.800 0.004 0.000 2.553 182 G HA2 0.291 4.251 3.960 -0.000 0.000 0.278 182 G HA3 0.291 4.251 3.960 -0.000 0.000 0.278 182 G C -0.007 174.894 174.900 0.002 0.000 1.349 182 G CA -0.545 44.555 45.100 0.001 0.000 1.037 182 G HN 0.134 nan 8.290 nan 0.000 0.508 183 M N 1.626 121.223 119.600 -0.005 0.000 3.709 183 M HA 0.223 4.703 4.480 -0.000 0.000 0.197 183 M C -0.186 176.115 176.300 0.001 0.000 1.511 183 M CA 0.389 55.680 55.300 -0.014 0.000 1.688 183 M CB -0.429 32.153 32.600 -0.031 0.000 1.109 183 M HN 0.402 nan 8.290 nan 0.000 0.561 184 E N -0.238 119.975 120.200 0.022 0.000 2.241 184 E HA 0.441 4.791 4.350 -0.000 0.000 0.263 184 E C -1.365 175.279 176.600 0.074 0.000 0.882 184 E CA -0.582 55.846 56.400 0.045 0.000 0.769 184 E CB 1.199 30.918 29.700 0.033 0.000 1.185 184 E HN 0.157 nan 8.360 nan 0.000 0.415 185 T N 3.115 117.748 114.554 0.132 0.000 2.771 185 T HA 0.451 4.801 4.350 -0.000 0.000 0.281 185 T C -0.295 174.464 174.700 0.098 0.000 0.982 185 T CA -0.736 61.460 62.100 0.159 0.000 0.978 185 T CB 0.994 70.074 68.868 0.354 0.000 0.930 185 T HN 0.569 nan 8.240 nan 0.000 0.447 186 E N 0.615 120.845 120.200 0.050 0.000 2.408 186 E HA 0.635 4.985 4.350 -0.000 0.000 0.275 186 E C -1.523 175.076 176.600 -0.001 0.000 0.935 186 E CA -1.272 55.140 56.400 0.019 0.000 0.775 186 E CB 1.669 31.380 29.700 0.019 0.000 1.277 186 E HN 0.243 nan 8.360 nan 0.000 0.455 187 V N 1.552 121.457 119.914 -0.015 0.000 2.235 187 V HA 0.234 4.354 4.120 -0.000 0.000 0.266 187 V C -0.120 175.964 176.094 -0.017 0.000 1.055 187 V CA -0.595 61.691 62.300 -0.022 0.000 0.844 187 V CB 0.089 31.889 31.823 -0.038 0.000 1.097 187 V HN 0.639 nan 8.190 nan 0.000 0.453 188 E N 1.652 121.845 120.200 -0.012 0.000 2.369 188 E HA 0.457 4.807 4.350 -0.000 0.000 0.255 188 E C -0.661 175.931 176.600 -0.015 0.000 1.172 188 E CA -0.345 56.049 56.400 -0.011 0.000 0.932 188 E CB 1.936 31.632 29.700 -0.008 0.000 1.040 188 E HN 0.387 nan 8.360 nan 0.000 0.454 189 V N 2.837 122.742 119.914 -0.014 0.000 2.384 189 V HA 0.101 4.221 4.120 -0.000 0.000 0.257 189 V C -0.007 176.077 176.094 -0.016 0.000 0.969 189 V CA -0.490 61.800 62.300 -0.017 0.000 0.910 189 V CB 0.514 32.327 31.823 -0.016 0.000 1.150 189 V HN 0.388 nan 8.190 nan 0.000 0.481 190 V N 0.927 120.831 119.914 -0.018 0.000 3.681 190 V HA 0.177 4.297 4.120 -0.000 0.000 0.298 190 V C 0.668 176.749 176.094 -0.021 0.000 1.097 190 V CA -0.404 61.885 62.300 -0.018 0.000 1.125 190 V CB 0.549 32.360 31.823 -0.019 0.000 1.140 190 V HN 0.703 nan 8.190 nan 0.000 0.476 191 E N 1.640 121.828 120.200 -0.020 0.000 2.063 191 E HA 0.581 4.931 4.350 -0.000 0.000 0.265 191 E C 0.083 176.665 176.600 -0.031 0.000 0.919 191 E CA 0.043 56.429 56.400 -0.023 0.000 0.756 191 E CB 1.294 30.985 29.700 -0.015 0.000 1.120 191 E HN 0.858 nan 8.360 nan 0.000 0.414 192 G N 1.447 110.220 108.800 -0.045 0.000 2.866 192 G HA2 0.707 4.667 3.960 -0.000 0.000 0.289 192 G HA3 0.707 4.667 3.960 -0.000 0.000 0.289 192 G C -0.943 173.898 174.900 -0.099 0.000 1.396 192 G CA -0.579 44.480 45.100 -0.068 0.000 0.848 192 G HN 0.348 nan 8.290 nan 0.000 0.515 193 M N -0.759 118.741 119.600 -0.166 0.000 2.745 193 M HA 0.603 5.083 4.480 -0.000 0.000 0.290 193 M C -1.658 174.420 176.300 -0.370 0.000 1.262 193 M CA -0.807 54.348 55.300 -0.243 0.000 0.795 193 M CB 2.758 35.194 32.600 -0.272 0.000 1.758 193 M HN 0.484 nan 8.290 nan 0.000 0.461 194 Q N 2.134 121.679 119.800 -0.424 0.000 2.759 194 Q HA 0.265 4.605 4.340 -0.000 0.000 0.225 194 Q C -1.864 173.953 176.000 -0.305 0.000 0.823 194 Q CA -0.205 55.354 55.803 -0.406 0.000 0.828 194 Q CB 0.946 29.571 28.738 -0.189 0.000 1.425 194 Q HN 0.582 nan 8.270 nan 0.000 0.449 195 F N 1.218 121.153 119.950 -0.026 0.000 2.313 195 F HA 0.138 4.665 4.527 -0.000 0.000 0.288 195 F C 1.507 177.289 175.800 -0.030 0.000 1.274 195 F CA 0.057 58.035 58.000 -0.037 0.000 1.241 195 F CB 0.307 39.280 39.000 -0.045 0.000 1.409 195 F HN 0.391 nan 8.300 nan 0.000 0.511 196 D N -0.269 120.249 120.400 0.198 0.000 2.593 196 D HA 0.203 4.843 4.640 -0.000 0.000 0.241 196 D C -0.119 176.225 176.300 0.074 0.000 1.257 196 D CA 0.149 54.209 54.000 0.100 0.000 0.828 196 D CB 0.301 41.153 40.800 0.088 0.000 1.049 196 D HN 0.330 nan 8.370 nan 0.000 0.490 197 R N -0.936 119.618 120.500 0.091 0.000 2.854 197 R HA 0.617 4.957 4.340 -0.000 0.000 0.271 197 R C 0.383 176.683 176.300 -0.000 0.000 0.994 197 R CA -0.639 55.474 56.100 0.022 0.000 0.945 197 R CB 2.229 32.522 30.300 -0.012 0.000 1.194 197 R HN 0.008 nan 8.270 nan 0.000 0.476 198 G N 0.320 109.061 108.800 -0.099 0.000 3.134 198 G HA2 0.283 4.243 3.960 -0.000 0.000 0.158 198 G HA3 0.283 4.243 3.960 -0.000 0.000 0.158 198 G C -0.981 173.831 174.900 -0.146 0.000 1.334 198 G CA -0.242 44.731 45.100 -0.211 0.000 1.001 198 G HN 0.501 nan 8.290 nan 0.000 0.600 199 Y N -1.681 118.620 120.300 0.001 0.000 2.518 199 Y HA 0.674 5.224 4.550 -0.000 0.000 0.332 199 Y C 1.085 176.943 175.900 -0.071 0.000 1.276 199 Y CA -1.299 56.778 58.100 -0.038 0.000 1.418 199 Y CB 0.512 38.971 38.460 -0.002 0.000 1.527 199 Y HN 0.107 nan 8.280 nan 0.000 0.549 200 L N 0.296 121.605 121.223 0.143 0.000 2.425 200 L HA 0.221 4.561 4.340 -0.000 0.000 0.215 200 L C 0.399 177.337 176.870 0.114 0.000 1.065 200 L CA 0.992 55.859 54.840 0.044 0.000 0.842 200 L CB -0.399 41.599 42.059 -0.101 0.000 1.033 200 L HN 0.812 nan 8.230 nan 0.000 0.474 201 S N -0.580 115.191 115.700 0.118 0.000 2.547 201 S HA 0.479 4.949 4.470 -0.000 0.000 0.281 201 S C -2.129 172.424 174.600 -0.077 0.000 1.118 201 S CA -1.025 57.251 58.200 0.126 0.000 0.947 201 S CB 2.455 65.829 63.200 0.291 0.000 1.053 201 S HN -0.160 nan 8.310 nan 0.000 0.482 202 P HA -0.090 nan 4.420 nan 0.000 0.218 202 P C 0.731 177.776 177.300 -0.424 0.000 1.149 202 P CA 1.160 63.964 63.100 -0.493 0.000 0.817 202 P CB -0.324 31.101 31.700 -0.458 0.000 0.785 203 Y N -2.343 117.942 120.300 -0.025 0.000 2.639 203 Y HA 0.026 4.576 4.550 -0.000 0.000 0.297 203 Y C 2.067 177.950 175.900 -0.027 0.000 1.151 203 Y CA 0.342 58.433 58.100 -0.015 0.000 1.335 203 Y CB -1.471 37.003 38.460 0.023 0.000 0.994 203 Y HN -0.117 nan 8.280 nan 0.000 0.548 204 F N -0.674 119.224 119.950 -0.086 0.000 2.797 204 F HA 0.141 4.668 4.527 0.000 0.000 0.302 204 F C 0.581 176.270 175.800 -0.185 0.000 1.130 204 F CA -0.341 57.599 58.000 -0.100 0.000 1.387 204 F CB 0.345 39.296 39.000 -0.083 0.000 1.107 204 F HN -0.296 nan 8.300 nan 0.000 0.577 205 V N 0.376 120.194 119.914 -0.160 0.000 2.567 205 V HA 0.091 4.211 4.120 -0.000 0.000 0.289 205 V C 0.778 176.818 176.094 -0.091 0.000 1.049 205 V CA -0.293 61.899 62.300 -0.180 0.000 0.969 205 V CB 1.278 32.923 31.823 -0.297 0.000 0.995 205 V HN 0.207 nan 8.190 nan 0.000 0.471 206 T N 0.880 115.404 114.554 -0.050 0.000 3.284 206 T HA 0.075 4.425 4.350 -0.000 0.000 0.249 206 T C 0.606 175.295 174.700 -0.019 0.000 0.944 206 T CA -0.510 61.569 62.100 -0.035 0.000 0.919 206 T CB -0.981 67.873 68.868 -0.023 0.000 1.089 206 T HN 0.586 nan 8.240 nan 0.000 0.576 207 N N 2.103 120.789 118.700 -0.023 0.000 2.047 207 N HA -0.071 4.669 4.740 -0.000 0.000 0.292 207 N C 0.897 176.408 175.510 0.002 0.000 1.356 207 N CA 0.470 53.516 53.050 -0.006 0.000 0.836 207 N CB 0.098 38.578 38.487 -0.012 0.000 1.113 207 N HN 0.518 nan 8.380 nan 0.000 0.495 208 A N 3.107 125.933 122.820 0.010 0.000 2.055 208 A HA 0.133 4.453 4.320 -0.000 0.000 0.205 208 A C 1.337 178.930 177.584 0.015 0.000 1.235 208 A CA 0.460 52.504 52.037 0.011 0.000 0.822 208 A CB 0.462 19.468 19.000 0.010 0.000 0.903 208 A HN 0.725 nan 8.150 nan 0.000 0.473 209 D N -2.022 118.389 120.400 0.018 0.000 2.017 209 D HA 0.182 4.822 4.640 -0.000 0.000 0.336 209 D C -0.278 176.035 176.300 0.022 0.000 1.104 209 D CA 0.459 54.470 54.000 0.019 0.000 0.965 209 D CB 0.906 41.716 40.800 0.018 0.000 1.864 209 D HN 0.181 nan 8.370 nan 0.000 0.538 210 K N 0.096 120.513 120.400 0.027 0.000 2.444 210 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 210 K C -0.678 175.952 176.600 0.050 0.000 0.993 210 K CA -0.655 55.654 56.287 0.036 0.000 0.847 210 K CB 2.133 34.655 32.500 0.038 0.000 1.340 210 K HN -0.214 nan 8.250 nan 0.000 0.446 211 M N 2.823 122.466 119.600 0.072 0.000 3.447 211 M HA 0.210 4.690 4.480 -0.000 0.000 0.217 211 M C -1.249 175.164 176.300 0.188 0.000 1.597 211 M CA 0.626 55.993 55.300 0.112 0.000 1.695 211 M CB -1.030 31.673 32.600 0.171 0.000 1.196 211 M HN 0.283 nan 8.290 nan 0.000 0.538 212 I N 0.748 121.392 120.570 0.124 0.000 2.499 212 I HA 0.566 4.736 4.170 -0.000 0.000 0.288 212 I C -0.120 176.057 176.117 0.101 0.000 1.048 212 I CA -1.085 60.300 61.300 0.142 0.000 1.062 212 I CB 1.905 39.959 38.000 0.090 0.000 1.238 212 I HN 0.306 nan 8.210 nan 0.000 0.426 213 A N 6.077 128.978 122.820 0.135 0.000 2.269 213 A HA 0.494 4.814 4.320 -0.000 0.000 0.302 213 A C -0.083 177.549 177.584 0.080 0.000 1.266 213 A CA -0.471 51.622 52.037 0.094 0.000 0.894 213 A CB 0.172 19.253 19.000 0.135 0.000 1.147 213 A HN 0.667 nan 8.150 nan 0.000 0.537 214 E N 2.943 123.171 120.200 0.047 0.000 2.109 214 E HA 0.435 4.785 4.350 -0.000 0.000 0.278 214 E C -1.529 175.085 176.600 0.024 0.000 0.954 214 E CA -0.412 56.008 56.400 0.033 0.000 0.779 214 E CB 1.668 31.379 29.700 0.019 0.000 1.093 214 E HN 0.453 nan 8.360 nan 0.000 0.401 215 L N 3.774 125.013 121.223 0.025 0.000 2.342 215 L HA 0.127 4.467 4.340 -0.000 0.000 0.276 215 L C -0.010 176.856 176.870 -0.007 0.000 0.997 215 L CA -0.493 54.354 54.840 0.012 0.000 0.838 215 L CB 1.271 43.349 42.059 0.033 0.000 1.224 215 L HN 0.334 nan 8.230 nan 0.000 0.416 216 E N 3.307 123.493 120.200 -0.023 0.000 2.194 216 E HA 0.134 4.484 4.350 -0.000 0.000 0.284 216 E C -0.640 175.922 176.600 -0.063 0.000 1.035 216 E CA -0.487 55.892 56.400 -0.035 0.000 0.836 216 E CB 0.988 30.670 29.700 -0.030 0.000 1.070 216 E HN 0.494 nan 8.360 nan 0.000 0.401 217 D N 1.188 121.547 120.400 -0.068 0.000 2.927 217 D HA -0.172 4.468 4.640 -0.000 0.000 0.236 217 D C -0.471 175.712 176.300 -0.195 0.000 1.163 217 D CA 1.036 54.969 54.000 -0.111 0.000 0.801 217 D CB -0.552 40.182 40.800 -0.110 0.000 0.975 217 D HN 0.670 nan 8.370 nan 0.000 0.413 218 A N 0.979 123.711 122.820 -0.147 0.000 2.239 218 A HA 0.595 4.915 4.320 -0.000 0.000 0.303 218 A C -0.346 177.124 177.584 -0.190 0.000 1.114 218 A CA -0.385 51.549 52.037 -0.172 0.000 0.871 218 A CB 0.739 19.721 19.000 -0.029 0.000 1.201 218 A HN 0.309 nan 8.150 nan 0.000 0.506 219 Y N 0.752 121.072 120.300 0.034 0.000 2.504 219 Y HA 0.285 4.835 4.550 -0.000 0.000 0.339 219 Y C -0.086 175.831 175.900 0.027 0.000 0.974 219 Y CA -0.715 57.402 58.100 0.027 0.000 1.232 219 Y CB 0.827 39.301 38.460 0.023 0.000 1.108 219 Y HN 0.274 nan 8.280 nan 0.000 0.509 220 I N 6.752 127.436 120.570 0.190 0.000 2.347 220 I HA 0.127 4.297 4.170 -0.000 0.000 0.294 220 I C -0.148 176.014 176.117 0.075 0.000 1.090 220 I CA -0.296 61.074 61.300 0.116 0.000 1.314 220 I CB -0.650 37.412 38.000 0.104 0.000 1.423 220 I HN 0.477 nan 8.210 nan 0.000 0.503 221 L N 6.538 127.778 121.223 0.028 0.000 2.301 221 L HA 1.022 5.362 4.340 -0.000 0.000 0.264 221 L C -0.915 175.891 176.870 -0.106 0.000 1.016 221 L CA -0.994 53.827 54.840 -0.032 0.000 0.821 221 L CB 2.227 44.258 42.059 -0.047 0.000 1.346 221 L HN 0.443 nan 8.230 nan 0.000 0.429 222 L N -1.108 120.027 121.223 -0.147 0.000 2.703 222 L HA 0.658 4.998 4.340 -0.000 0.000 0.257 222 L C -1.078 175.710 176.870 -0.137 0.000 0.923 222 L CA -0.676 54.037 54.840 -0.212 0.000 0.936 222 L CB 1.481 43.465 42.059 -0.125 0.000 1.482 222 L HN 0.996 nan 8.230 nan 0.000 0.432 223 H N -0.553 118.500 119.070 -0.029 0.000 2.977 223 H HA 0.508 5.064 4.556 -0.000 0.000 0.350 223 H C -1.022 174.287 175.328 -0.031 0.000 1.238 223 H CA -0.817 55.217 56.048 -0.025 0.000 1.124 223 H CB 2.336 32.087 29.762 -0.018 0.000 1.866 223 H HN 0.679 nan 8.280 nan 0.000 0.550 224 E N 0.528 120.828 120.200 0.167 0.000 2.476 224 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 224 E C -0.020 176.606 176.600 0.043 0.000 1.064 224 E CA 0.193 56.639 56.400 0.078 0.000 0.866 224 E CB 0.380 30.098 29.700 0.030 0.000 0.952 224 E HN 0.506 nan 8.360 nan 0.000 0.492 225 K N -0.147 120.251 120.400 -0.003 0.000 2.552 225 K HA 0.407 4.727 4.320 -0.000 0.000 0.288 225 K C 0.611 177.198 176.600 -0.021 0.000 0.976 225 K CA -0.524 55.678 56.287 -0.142 0.000 1.407 225 K CB 0.793 33.049 32.500 -0.407 0.000 1.832 225 K HN -0.269 nan 8.250 nan 0.000 0.806 226 K N -0.654 119.697 120.400 -0.082 0.000 2.137 226 K HA 0.408 4.728 4.320 -0.000 0.000 0.251 226 K C -0.766 175.904 176.600 0.117 0.000 1.048 226 K CA -0.849 55.479 56.287 0.068 0.000 0.873 226 K CB 0.637 33.148 32.500 0.018 0.000 1.442 226 K HN 0.080 nan 8.250 nan 0.000 0.467 227 L N 1.840 123.119 121.223 0.092 0.000 3.030 227 L HA 0.166 4.506 4.340 -0.000 0.000 0.252 227 L C 0.921 177.814 176.870 0.040 0.000 1.316 227 L CA -0.008 54.883 54.840 0.084 0.000 0.975 227 L CB 0.276 42.377 42.059 0.071 0.000 1.357 227 L HN 0.665 nan 8.230 nan 0.000 0.534 228 S N -1.671 114.039 115.700 0.017 0.000 2.436 228 S HA -0.084 4.386 4.470 -0.000 0.000 0.208 228 S C 1.102 175.709 174.600 0.012 0.000 1.063 228 S CA 0.727 58.931 58.200 0.007 0.000 1.120 228 S CB -0.429 62.766 63.200 -0.008 0.000 1.053 228 S HN 0.440 nan 8.310 nan 0.000 0.407 229 S N 0.792 116.495 115.700 0.006 0.000 2.474 229 S HA 0.333 4.803 4.470 -0.000 0.000 0.276 229 S C 0.292 174.904 174.600 0.020 0.000 1.227 229 S CA -0.789 57.417 58.200 0.010 0.000 1.050 229 S CB 0.794 63.995 63.200 0.002 0.000 0.939 229 S HN 0.481 nan 8.310 nan 0.000 0.490 230 L N 4.850 126.088 121.223 0.026 0.000 2.558 230 L HA 0.196 4.536 4.340 -0.000 0.000 0.225 230 L C 2.059 178.945 176.870 0.027 0.000 1.128 230 L CA 0.894 55.755 54.840 0.035 0.000 0.868 230 L CB -0.276 41.808 42.059 0.041 0.000 1.006 230 L HN 0.732 nan 8.230 nan 0.000 0.454 231 Q N 0.674 120.485 119.800 0.018 0.000 2.096 231 Q HA -0.123 4.217 4.340 -0.000 0.000 0.208 231 Q C -0.991 175.017 176.000 0.013 0.000 0.993 231 Q CA 1.660 57.470 55.803 0.013 0.000 0.862 231 Q CB -2.086 26.657 28.738 0.008 0.000 0.915 231 Q HN 0.517 nan 8.270 nan 0.000 0.416 245 K N 1.249 121.619 120.400 -0.051 0.000 2.578 245 K HA 0.457 4.777 4.320 -0.000 0.000 0.250 245 K C -2.707 173.696 176.600 -0.329 0.000 0.955 245 K CA -1.853 54.263 56.287 -0.285 0.000 0.825 245 K CB 1.921 34.070 32.500 -0.584 0.000 1.151 245 K HN -0.042 nan 8.250 nan 0.000 0.432 246 P HA -0.056 nan 4.420 nan 0.000 0.271 246 P C -1.022 176.233 177.300 -0.075 0.000 1.228 246 P CA -0.274 62.766 63.100 -0.101 0.000 0.797 246 P CB 0.487 32.142 31.700 -0.075 0.000 0.914 247 L N 0.769 122.046 121.223 0.091 0.000 2.333 247 L HA 0.743 5.083 4.340 -0.000 0.000 0.263 247 L C -1.294 175.672 176.870 0.160 0.000 1.014 247 L CA -0.793 54.171 54.840 0.207 0.000 0.820 247 L CB 1.861 44.071 42.059 0.253 0.000 1.352 247 L HN 0.210 nan 8.230 nan 0.000 0.421 248 L N 3.904 125.223 121.223 0.160 0.000 2.541 248 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 248 L C -1.670 175.246 176.870 0.077 0.000 0.966 248 L CA -0.118 54.797 54.840 0.125 0.000 0.871 248 L CB 1.435 43.564 42.059 0.116 0.000 1.232 248 L HN 0.504 nan 8.230 nan 0.000 0.408 249 I N 5.449 126.045 120.570 0.043 0.000 2.359 249 I HA 0.479 4.649 4.170 -0.000 0.000 0.294 249 I C -0.582 175.484 176.117 -0.085 0.000 0.987 249 I CA -0.823 60.455 61.300 -0.037 0.000 1.225 249 I CB 1.851 39.831 38.000 -0.033 0.000 1.366 249 I HN 0.278 nan 8.210 nan 0.000 0.466 250 V N 5.218 125.042 119.914 -0.150 0.000 2.325 250 V HA 0.874 4.994 4.120 -0.000 0.000 0.280 250 V C 0.081 176.051 176.094 -0.207 0.000 1.016 250 V CA -0.307 61.887 62.300 -0.177 0.000 0.818 250 V CB 0.547 32.245 31.823 -0.209 0.000 1.019 250 V HN 0.905 nan 8.190 nan 0.000 0.434 251 A N 3.138 125.873 122.820 -0.142 0.000 2.701 251 A HA 0.813 5.133 4.320 -0.000 0.000 0.290 251 A C 0.605 178.179 177.584 -0.017 0.000 1.267 251 A CA -0.332 51.675 52.037 -0.050 0.000 0.709 251 A CB 0.941 19.976 19.000 0.058 0.000 1.352 251 A HN 0.533 nan 8.150 nan 0.000 0.519 252 E N -0.003 120.220 120.200 0.038 0.000 2.047 252 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 252 E C -0.036 176.566 176.600 0.003 0.000 0.987 252 E CA 1.771 58.181 56.400 0.015 0.000 0.799 252 E CB 0.203 29.918 29.700 0.026 0.000 0.752 252 E HN 0.537 nan 8.360 nan 0.000 0.449 253 D N -2.298 118.111 120.400 0.015 0.000 2.913 253 D HA 0.083 4.723 4.640 -0.000 0.000 0.293 253 D C -1.632 174.675 176.300 0.011 0.000 1.238 253 D CA -0.386 53.615 54.000 0.001 0.000 0.738 253 D CB 1.338 42.138 40.800 0.001 0.000 1.254 253 D HN -0.196 nan 8.370 nan 0.000 0.429 254 V N 1.792 121.705 119.914 -0.001 0.000 2.384 254 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 254 V C 0.109 176.211 176.094 0.013 0.000 1.020 254 V CA -0.558 61.747 62.300 0.008 0.000 0.850 254 V CB 1.372 33.190 31.823 -0.009 0.000 0.987 254 V HN 0.410 nan 8.190 nan 0.000 0.436 274 A N 5.647 128.682 122.820 0.359 0.000 2.355 274 A HA 1.019 5.339 4.320 -0.000 0.000 0.317 274 A C -1.033 176.683 177.584 0.220 0.000 1.094 274 A CA -0.016 52.238 52.037 0.362 0.000 0.764 274 A CB 1.570 20.693 19.000 0.205 0.000 1.230 274 A HN 1.667 nan 8.150 nan 0.000 0.448 275 A N 1.935 124.753 122.820 -0.004 0.000 2.410 275 A HA 0.673 4.993 4.320 -0.000 0.000 0.289 275 A C -0.521 176.979 177.584 -0.140 0.000 1.200 275 A CA -0.199 51.713 52.037 -0.209 0.000 0.751 275 A CB 0.620 19.247 19.000 -0.623 0.000 1.161 275 A HN 2.150 nan 8.150 nan 0.000 0.459 276 V N -0.307 119.561 119.914 -0.076 0.000 3.007 276 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 276 V C -0.379 175.647 176.094 -0.112 0.000 1.120 276 V CA -1.173 61.089 62.300 -0.063 0.000 0.980 276 V CB 1.620 33.438 31.823 -0.009 0.000 1.033 276 V HN 0.876 nan 8.190 nan 0.000 0.429 277 K N 2.531 122.864 120.400 -0.112 0.000 2.270 277 K HA 0.711 5.031 4.320 -0.000 0.000 0.276 277 K C 0.452 176.926 176.600 -0.211 0.000 1.023 277 K CA 0.304 56.517 56.287 -0.124 0.000 0.955 277 K CB 1.185 33.637 32.500 -0.080 0.000 0.975 277 K HN 1.333 nan 8.250 nan 0.000 0.471 278 A N 5.321 128.017 122.820 -0.207 0.000 2.520 278 A HA 0.201 4.521 4.320 -0.000 0.000 0.235 278 A C -2.173 175.223 177.584 -0.312 0.000 1.065 278 A CA -0.812 51.054 52.037 -0.286 0.000 0.764 278 A CB -0.462 18.427 19.000 -0.185 0.000 1.002 278 A HN 0.654 nan 8.150 nan 0.000 0.502 279 P HA 0.553 nan 4.420 nan 0.000 0.282 279 P C 0.420 177.500 177.300 -0.367 0.000 1.259 279 P CA 1.102 63.989 63.100 -0.355 0.000 0.826 279 P CB 1.200 32.701 31.700 -0.332 0.000 1.064 280 G N 0.627 109.063 108.800 -0.605 0.000 2.728 280 G HA2 0.121 4.081 3.960 -0.000 0.000 0.294 280 G HA3 0.121 4.081 3.960 -0.000 0.000 0.294 280 G C -1.389 172.889 174.900 -1.037 0.000 1.342 280 G CA -0.493 44.018 45.100 -0.982 0.000 0.866 280 G HN 0.564 nan 8.290 nan 0.000 0.534 281 F N -2.192 117.752 119.950 -0.010 0.000 2.703 281 F HA 0.721 5.248 4.527 0.000 0.000 0.308 281 F C 1.041 176.836 175.800 -0.007 0.000 1.126 281 F CA 0.074 58.067 58.000 -0.012 0.000 0.959 281 F CB 0.673 39.666 39.000 -0.012 0.000 1.297 281 F HN 2.347 nan 8.300 nan 0.000 0.441 282 G N 1.536 110.457 108.800 0.202 0.000 2.561 282 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.289 282 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.289 282 G C 0.562 175.506 174.900 0.074 0.000 1.169 282 G CA 0.588 45.759 45.100 0.118 0.000 0.980 282 G HN 1.071 nan 8.290 nan 0.000 0.550 283 D N 0.825 121.266 120.400 0.068 0.000 2.347 283 D HA -0.012 4.628 4.640 -0.000 0.000 0.215 283 D C 1.938 178.256 176.300 0.031 0.000 0.976 283 D CA 0.662 54.688 54.000 0.043 0.000 0.884 283 D CB -0.060 40.765 40.800 0.042 0.000 0.915 283 D HN 0.379 nan 8.370 nan 0.000 0.526 284 R N 0.634 121.157 120.500 0.038 0.000 2.310 284 R HA 0.189 4.529 4.340 -0.000 0.000 0.202 284 R C 1.970 178.225 176.300 -0.074 0.000 0.933 284 R CA -0.148 55.944 56.100 -0.013 0.000 1.054 284 R CB -0.080 30.212 30.300 -0.013 0.000 0.985 284 R HN 0.218 nan 8.270 nan 0.000 0.489 285 R N 1.157 121.630 120.500 -0.046 0.000 2.070 285 R HA -0.033 4.307 4.340 -0.000 0.000 0.227 285 R C 2.041 178.305 176.300 -0.059 0.000 1.147 285 R CA 1.379 57.439 56.100 -0.067 0.000 0.924 285 R CB 0.033 30.320 30.300 -0.021 0.000 0.827 285 R HN 0.004 nan 8.270 nan 0.000 0.431 286 K N 0.006 120.389 120.400 -0.028 0.000 2.097 286 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 286 K C 2.070 178.657 176.600 -0.021 0.000 1.049 286 K CA 1.202 57.477 56.287 -0.020 0.000 0.933 286 K CB -0.147 32.351 32.500 -0.005 0.000 0.717 286 K HN 0.196 nan 8.250 nan 0.000 0.442 287 A N 1.461 124.269 122.820 -0.021 0.000 1.865 287 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 287 A C 2.175 179.745 177.584 -0.023 0.000 1.191 287 A CA 1.690 53.718 52.037 -0.015 0.000 0.623 287 A CB -0.415 18.579 19.000 -0.011 0.000 0.826 287 A HN 0.127 nan 8.150 nan 0.000 0.444 288 M N -0.439 119.130 119.600 -0.051 0.000 2.080 288 M HA -0.069 4.411 4.480 -0.000 0.000 0.260 288 M C 2.011 178.291 176.300 -0.034 0.000 1.068 288 M CA 1.368 56.636 55.300 -0.054 0.000 1.109 288 M CB -0.971 31.551 32.600 -0.129 0.000 1.342 288 M HN 0.374 nan 8.290 nan 0.000 0.405 289 L N -0.782 120.405 121.223 -0.060 0.000 2.187 289 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 289 L C 2.616 179.480 176.870 -0.009 0.000 1.100 289 L CA 1.301 56.110 54.840 -0.052 0.000 0.765 289 L CB -0.733 41.291 42.059 -0.058 0.000 0.904 289 L HN 0.455 nan 8.230 nan 0.000 0.437 290 Q N 0.114 119.911 119.800 -0.004 0.000 2.062 290 Q HA -0.181 4.159 4.340 -0.000 0.000 0.196 290 Q C 1.571 177.584 176.000 0.020 0.000 0.967 290 Q CA 1.502 57.310 55.803 0.008 0.000 0.832 290 Q CB 0.009 28.750 28.738 0.005 0.000 0.899 290 Q HN 0.485 nan 8.270 nan 0.000 0.442 291 D N 0.900 121.313 120.400 0.022 0.000 2.133 291 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 291 D C 1.898 178.227 176.300 0.049 0.000 0.997 291 D CA 1.139 55.157 54.000 0.030 0.000 0.840 291 D CB -0.214 40.604 40.800 0.030 0.000 0.947 291 D HN 0.306 nan 8.370 nan 0.000 0.452 292 I N 0.453 121.071 120.570 0.080 0.000 2.716 292 I HA 0.004 4.174 4.170 -0.000 0.000 0.259 292 I C 2.091 178.257 176.117 0.082 0.000 1.172 292 I CA 0.468 61.839 61.300 0.120 0.000 1.478 292 I CB -0.142 38.017 38.000 0.265 0.000 1.104 292 I HN -0.097 nan 8.210 nan 0.000 0.439 293 A N 0.593 123.445 122.820 0.054 0.000 1.908 293 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 293 A C 2.126 179.731 177.584 0.035 0.000 1.181 293 A CA 2.202 54.262 52.037 0.038 0.000 0.627 293 A CB -0.923 18.091 19.000 0.023 0.000 0.818 293 A HN 0.424 nan 8.150 nan 0.000 0.445 294 I N -1.066 119.523 120.570 0.030 0.000 2.286 294 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 294 I C 2.266 178.398 176.117 0.025 0.000 1.104 294 I CA 0.830 62.145 61.300 0.024 0.000 1.397 294 I CB -0.457 37.554 38.000 0.019 0.000 1.072 294 I HN 0.324 nan 8.210 nan 0.000 0.417 295 L N 0.006 121.246 121.223 0.028 0.000 2.129 295 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 295 L C 2.456 179.340 176.870 0.024 0.000 1.087 295 L CA 2.344 57.196 54.840 0.021 0.000 0.757 295 L CB -0.564 41.507 42.059 0.019 0.000 0.896 295 L HN 0.524 nan 8.230 nan 0.000 0.434 296 T N -5.119 109.458 114.554 0.039 0.000 3.023 296 T HA 0.327 4.677 4.350 -0.000 0.000 0.249 296 T C 1.284 176.009 174.700 0.041 0.000 1.050 296 T CA 0.293 62.419 62.100 0.043 0.000 1.088 296 T CB 0.274 69.179 68.868 0.063 0.000 0.946 296 T HN 0.450 nan 8.240 nan 0.000 0.480 297 G N 0.924 109.746 108.800 0.037 0.000 2.255 297 G HA2 0.167 4.127 3.960 -0.000 0.000 0.239 297 G HA3 0.167 4.127 3.960 -0.000 0.000 0.239 297 G C 0.214 175.135 174.900 0.035 0.000 1.083 297 G CA -0.310 44.810 45.100 0.032 0.000 0.826 297 G HN 0.943 nan 8.290 nan 0.000 0.493 315 D N 3.510 123.904 120.400 -0.010 0.000 2.263 315 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 315 D C 1.468 177.773 176.300 0.008 0.000 0.971 315 D CA 2.044 56.048 54.000 0.006 0.000 0.867 315 D CB -0.381 40.421 40.800 0.003 0.000 0.929 315 D HN 0.664 nan 8.370 nan 0.000 0.492 316 M N -0.151 119.448 119.600 -0.001 0.000 2.869 316 M HA 0.416 4.896 4.480 -0.000 0.000 0.338 316 M C -0.449 175.854 176.300 0.006 0.000 1.227 316 M CA -0.597 54.705 55.300 0.004 0.000 0.946 316 M CB 0.701 33.301 32.600 -0.000 0.000 1.299 316 M HN 0.077 nan 8.290 nan 0.000 0.518 317 L N -0.628 120.604 121.223 0.015 0.000 2.333 317 L HA 1.067 5.407 4.340 -0.000 0.000 0.263 317 L C -0.238 176.668 176.870 0.061 0.000 1.014 317 L CA -0.688 54.170 54.840 0.030 0.000 0.820 317 L CB 1.921 43.988 42.059 0.013 0.000 1.352 317 L HN 0.241 nan 8.230 nan 0.000 0.421 318 G N 1.723 110.566 108.800 0.071 0.000 2.448 318 G HA2 0.629 4.589 3.960 -0.000 0.000 0.285 318 G HA3 0.629 4.589 3.960 -0.000 0.000 0.285 318 G C -0.896 174.065 174.900 0.102 0.000 1.176 318 G CA -0.602 44.542 45.100 0.075 0.000 0.852 318 G HN 0.726 nan 8.290 nan 0.000 0.530 319 R N -0.557 119.988 120.500 0.076 0.000 2.867 319 R HA 0.764 5.104 4.340 -0.000 0.000 0.268 319 R C -0.878 175.441 176.300 0.032 0.000 1.014 319 R CA -0.602 55.534 56.100 0.061 0.000 0.946 319 R CB 2.510 32.843 30.300 0.055 0.000 1.208 319 R HN 0.796 nan 8.270 nan 0.000 0.477 320 A N 1.161 123.987 122.820 0.010 0.000 2.532 320 A HA 0.259 4.579 4.320 -0.000 0.000 0.296 320 A C -0.223 177.351 177.584 -0.017 0.000 1.058 320 A CA -0.692 51.344 52.037 -0.001 0.000 0.729 320 A CB 1.694 20.698 19.000 0.007 0.000 1.285 320 A HN 0.744 nan 8.150 nan 0.000 0.396 321 K N 0.900 121.289 120.400 -0.017 0.000 2.063 321 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 321 K C 0.585 177.171 176.600 -0.023 0.000 1.048 321 K CA 1.925 58.199 56.287 -0.022 0.000 0.928 321 K CB 0.046 32.536 32.500 -0.017 0.000 0.713 321 K HN 0.499 nan 8.250 nan 0.000 0.442 322 K N -0.351 120.038 120.400 -0.019 0.000 2.502 322 K HA 0.348 4.668 4.320 -0.000 0.000 0.257 322 K C -1.849 174.745 176.600 -0.011 0.000 0.938 322 K CA -0.793 55.485 56.287 -0.015 0.000 0.819 322 K CB 2.399 34.891 32.500 -0.014 0.000 1.333 322 K HN -0.162 nan 8.250 nan 0.000 0.434 323 V N 1.622 121.537 119.914 0.002 0.000 2.532 323 V HA 0.257 4.377 4.120 -0.000 0.000 0.294 323 V C -0.435 175.679 176.094 0.033 0.000 1.036 323 V CA -0.776 61.533 62.300 0.015 0.000 0.876 323 V CB 1.712 33.560 31.823 0.041 0.000 1.012 323 V HN 0.760 nan 8.190 nan 0.000 0.432 324 S N 5.476 121.191 115.700 0.025 0.000 2.525 324 S HA 0.841 5.311 4.470 -0.000 0.000 0.290 324 S C -0.682 173.963 174.600 0.075 0.000 1.152 324 S CA -0.419 57.808 58.200 0.046 0.000 1.072 324 S CB 0.770 63.986 63.200 0.026 0.000 1.027 324 S HN 0.546 nan 8.310 nan 0.000 0.500 325 I N 3.986 124.629 120.570 0.121 0.000 2.545 325 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 325 I C 0.032 176.273 176.117 0.206 0.000 1.040 325 I CA -0.856 60.546 61.300 0.170 0.000 1.068 325 I CB 2.236 40.385 38.000 0.249 0.000 1.251 325 I HN 0.549 nan 8.210 nan 0.000 0.424 326 N N 3.098 121.856 118.700 0.097 0.000 3.294 326 N HA 0.394 5.134 4.740 -0.000 0.000 0.355 326 N C 0.605 175.872 175.510 -0.405 0.000 1.497 326 N CA -0.616 52.448 53.050 0.024 0.000 0.707 326 N CB 1.380 39.867 38.487 0.001 0.000 1.732 326 N HN 0.441 nan 8.380 nan 0.000 0.640 327 K N 0.020 120.197 120.400 -0.372 0.000 2.001 327 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 327 K C -0.271 176.095 176.600 -0.390 0.000 1.048 327 K CA 1.554 57.515 56.287 -0.542 0.000 0.932 327 K CB 0.067 32.439 32.500 -0.214 0.000 0.715 327 K HN 0.564 nan 8.250 nan 0.000 0.437 328 D N -0.857 119.424 120.400 -0.198 0.000 2.673 328 D HA 0.112 4.752 4.640 -0.000 0.000 0.278 328 D C -0.612 175.658 176.300 -0.051 0.000 1.393 328 D CA -0.226 53.706 54.000 -0.113 0.000 0.805 328 D CB 0.207 40.965 40.800 -0.069 0.000 1.110 328 D HN -0.024 nan 8.370 nan 0.000 0.476 329 N N 0.291 118.961 118.700 -0.050 0.000 2.452 329 N HA 0.191 4.931 4.740 -0.000 0.000 0.277 329 N C -1.626 173.898 175.510 0.024 0.000 1.078 329 N CA -0.075 52.977 53.050 0.003 0.000 0.947 329 N CB 2.564 41.047 38.487 -0.007 0.000 1.655 329 N HN -0.138 nan 8.380 nan 0.000 0.490 330 T N 1.219 115.817 114.554 0.073 0.000 2.848 330 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 330 T C -0.504 174.145 174.700 -0.084 0.000 0.995 330 T CA -0.256 61.893 62.100 0.082 0.000 0.970 330 T CB 1.547 70.580 68.868 0.275 0.000 0.976 330 T HN 0.264 nan 8.240 nan 0.000 0.441 331 T N 3.514 118.013 114.554 -0.091 0.000 2.829 331 T HA 0.604 4.954 4.350 -0.000 0.000 0.280 331 T C -0.154 174.455 174.700 -0.152 0.000 0.999 331 T CA -0.572 61.426 62.100 -0.170 0.000 0.983 331 T CB 0.843 69.652 68.868 -0.098 0.000 0.968 331 T HN 0.446 nan 8.240 nan 0.000 0.446 332 I N 3.660 124.096 120.570 -0.223 0.000 2.428 332 I HA 0.291 4.461 4.170 -0.000 0.000 0.279 332 I C -0.065 175.990 176.117 -0.103 0.000 1.040 332 I CA -0.978 60.240 61.300 -0.137 0.000 1.171 332 I CB 1.098 39.007 38.000 -0.152 0.000 1.312 332 I HN 0.400 nan 8.210 nan 0.000 0.470 333 V N 2.366 122.241 119.914 -0.064 0.000 2.567 333 V HA 0.414 4.534 4.120 -0.000 0.000 0.289 333 V C 0.423 176.497 176.094 -0.034 0.000 1.049 333 V CA -0.679 61.592 62.300 -0.049 0.000 0.969 333 V CB 1.285 33.086 31.823 -0.037 0.000 0.995 333 V HN 0.805 nan 8.190 nan 0.000 0.471 334 D N 2.457 122.839 120.400 -0.030 0.000 3.508 334 D HA -0.127 4.513 4.640 -0.000 0.000 0.232 334 D C 0.969 177.260 176.300 -0.015 0.000 1.131 334 D CA 1.129 55.117 54.000 -0.020 0.000 1.040 334 D CB -0.516 40.274 40.800 -0.016 0.000 0.879 334 D HN 1.050 nan 8.370 nan 0.000 0.407 335 G N 1.687 110.479 108.800 -0.013 0.000 2.781 335 G HA2 0.389 4.349 3.960 -0.000 0.000 0.157 335 G HA3 0.389 4.349 3.960 -0.000 0.000 0.157 335 G C 0.897 175.800 174.900 0.005 0.000 1.823 335 G CA 2.087 47.186 45.100 -0.002 0.000 0.932 335 G HN 1.116 nan 8.290 nan 0.000 0.398 336 A N -2.485 120.341 122.820 0.011 0.000 2.249 336 A HA 0.522 4.842 4.320 -0.000 0.000 0.157 336 A C 1.352 178.945 177.584 0.015 0.000 1.879 336 A CA 0.980 53.026 52.037 0.015 0.000 1.424 336 A CB -0.690 18.325 19.000 0.024 0.000 1.616 336 A HN 1.447 nan 8.150 nan 0.000 0.377 337 G N 0.295 109.104 108.800 0.016 0.000 2.771 337 G HA2 0.392 4.352 3.960 -0.000 0.000 0.242 337 G HA3 0.392 4.352 3.960 -0.000 0.000 0.242 337 G C -0.328 174.578 174.900 0.010 0.000 1.233 337 G CA 0.229 45.338 45.100 0.014 0.000 0.858 337 G HN 0.209 nan 8.290 nan 0.000 0.591 338 E N -0.339 119.866 120.200 0.009 0.000 2.179 338 E HA 0.277 4.627 4.350 -0.000 0.000 0.275 338 E C 1.275 177.879 176.600 0.005 0.000 0.945 338 E CA -0.743 55.661 56.400 0.007 0.000 0.792 338 E CB 1.561 31.265 29.700 0.008 0.000 1.125 338 E HN 0.412 nan 8.360 nan 0.000 0.397 339 K N 1.725 122.127 120.400 0.003 0.000 2.163 339 K HA -0.316 4.004 4.320 -0.000 0.000 0.210 339 K C 1.544 178.146 176.600 0.003 0.000 1.048 339 K CA 1.723 58.012 56.287 0.002 0.000 0.928 339 K CB -0.354 32.147 32.500 0.001 0.000 0.716 339 K HN 0.504 nan 8.250 nan 0.000 0.459 340 A N 1.709 124.531 122.820 0.004 0.000 1.835 340 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 340 A C 2.197 179.784 177.584 0.005 0.000 1.199 340 A CA 1.876 53.915 52.037 0.004 0.000 0.615 340 A CB -0.598 18.405 19.000 0.005 0.000 0.838 340 A HN 0.339 nan 8.150 nan 0.000 0.444 341 E N -0.222 119.982 120.200 0.007 0.000 2.209 341 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 341 E C 1.598 178.203 176.600 0.008 0.000 0.993 341 E CA 1.254 57.658 56.400 0.008 0.000 0.819 341 E CB -0.320 29.386 29.700 0.010 0.000 0.745 341 E HN 0.680 nan 8.360 nan 0.000 0.477 342 I N -0.214 120.360 120.570 0.006 0.000 2.480 342 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 342 I C 1.909 178.028 176.117 0.004 0.000 1.124 342 I CA 0.789 62.093 61.300 0.005 0.000 1.444 342 I CB -0.033 37.969 38.000 0.003 0.000 1.098 342 I HN 0.035 nan 8.210 nan 0.000 0.428 343 E N 0.823 121.026 120.200 0.004 0.000 2.274 343 E HA -0.094 4.255 4.350 -0.000 0.000 0.194 343 E C 2.218 178.820 176.600 0.004 0.000 0.996 343 E CA 0.918 57.319 56.400 0.003 0.000 0.840 343 E CB 0.004 29.706 29.700 0.002 0.000 0.772 343 E HN 0.484 nan 8.360 nan 0.000 0.491 344 A N 1.324 124.147 122.820 0.005 0.000 1.854 344 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 344 A C 1.957 179.544 177.584 0.006 0.000 1.192 344 A CA 0.916 52.956 52.037 0.005 0.000 0.611 344 A CB -0.180 18.824 19.000 0.006 0.000 0.832 344 A HN 0.030 nan 8.150 nan 0.000 0.442 345 R N -0.012 120.492 120.500 0.007 0.000 2.080 345 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 345 R C 2.042 178.346 176.300 0.007 0.000 1.137 345 R CA 1.616 57.721 56.100 0.008 0.000 0.943 345 R CB -1.689 28.616 30.300 0.009 0.000 0.846 345 R HN 0.397 nan 8.270 nan 0.000 0.431 346 V N 1.936 121.854 119.914 0.006 0.000 2.469 346 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 346 V C 2.767 178.864 176.094 0.005 0.000 1.064 346 V CA 2.090 64.393 62.300 0.005 0.000 1.066 346 V CB -0.817 31.008 31.823 0.003 0.000 0.667 346 V HN 0.486 nan 8.190 nan 0.000 0.461 347 S N -0.303 115.399 115.700 0.005 0.000 2.371 347 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 347 S C 1.947 176.550 174.600 0.005 0.000 1.029 347 S CA 1.442 59.645 58.200 0.005 0.000 0.978 347 S CB -0.290 62.912 63.200 0.004 0.000 0.833 347 S HN 0.571 nan 8.310 nan 0.000 0.466 348 Q N 1.144 120.948 119.800 0.006 0.000 2.020 348 Q HA 0.116 4.456 4.340 -0.000 0.000 0.202 348 Q C 2.201 178.206 176.000 0.008 0.000 0.982 348 Q CA 2.056 57.864 55.803 0.007 0.000 0.838 348 Q CB -0.567 28.176 28.738 0.008 0.000 0.899 348 Q HN 0.682 nan 8.270 nan 0.000 0.423 349 I N 0.015 120.590 120.570 0.009 0.000 2.208 349 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 349 I C 2.329 178.452 176.117 0.009 0.000 1.097 349 I CA 1.235 62.541 61.300 0.010 0.000 1.363 349 I CB -0.253 37.753 38.000 0.010 0.000 1.051 349 I HN 0.107 nan 8.210 nan 0.000 0.413 350 R N 0.430 120.935 120.500 0.007 0.000 2.082 350 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 350 R C 2.454 178.757 176.300 0.006 0.000 1.136 350 R CA 1.486 57.590 56.100 0.006 0.000 0.935 350 R CB -0.268 30.034 30.300 0.004 0.000 0.842 350 R HN 0.369 nan 8.270 nan 0.000 0.430 351 Q N 0.182 119.986 119.800 0.006 0.000 2.226 351 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 351 Q C 2.023 178.027 176.000 0.007 0.000 0.975 351 Q CA 1.368 57.174 55.803 0.005 0.000 0.866 351 Q CB -0.065 28.676 28.738 0.005 0.000 0.915 351 Q HN 0.400 nan 8.270 nan 0.000 0.440 352 Q N 0.505 120.310 119.800 0.009 0.000 1.993 352 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 352 Q C 2.052 178.059 176.000 0.012 0.000 0.984 352 Q CA 1.252 57.062 55.803 0.011 0.000 0.837 352 Q CB -0.073 28.673 28.738 0.013 0.000 0.902 352 Q HN 0.370 nan 8.270 nan 0.000 0.423 353 I N 0.272 120.849 120.570 0.011 0.000 2.614 353 I HA -0.202 3.968 4.170 -0.000 0.000 0.258 353 I C 1.830 177.950 176.117 0.006 0.000 1.189 353 I CA 0.889 62.195 61.300 0.011 0.000 1.462 353 I CB -0.206 37.800 38.000 0.011 0.000 1.092 353 I HN 0.245 nan 8.210 nan 0.000 0.442 354 E N 0.505 120.708 120.200 0.005 0.000 2.338 354 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 354 E C 1.800 178.402 176.600 0.002 0.000 1.007 354 E CA 0.683 57.084 56.400 0.003 0.000 0.849 354 E CB 0.240 29.942 29.700 0.003 0.000 0.774 354 E HN 0.427 nan 8.360 nan 0.000 0.506 355 E N -0.259 119.943 120.200 0.004 0.000 2.330 355 E HA -0.013 4.337 4.350 -0.000 0.000 0.200 355 E C 0.480 177.083 176.600 0.005 0.000 0.922 355 E CA 0.328 56.731 56.400 0.004 0.000 0.935 355 E CB 0.499 30.203 29.700 0.007 0.000 0.917 355 E HN 0.178 nan 8.360 nan 0.000 0.491 356 T N 0.660 115.219 114.554 0.008 0.000 2.792 356 T HA 0.043 4.393 4.350 -0.000 0.000 0.286 356 T C 0.906 175.606 174.700 0.000 0.000 0.970 356 T CA 0.185 62.291 62.100 0.010 0.000 1.187 356 T CB 0.706 69.583 68.868 0.016 0.000 0.915 356 T HN -0.164 nan 8.240 nan 0.000 0.529 357 T N 1.785 116.339 114.554 -0.000 0.000 3.065 357 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 357 T C 1.142 175.825 174.700 -0.029 0.000 1.099 357 T CA 0.089 62.181 62.100 -0.014 0.000 1.063 357 T CB 0.094 68.957 68.868 -0.008 0.000 0.948 357 T HN 0.760 nan 8.240 nan 0.000 0.506 358 S N 3.375 119.070 115.700 -0.009 0.000 2.515 358 S HA -0.021 4.449 4.470 -0.000 0.000 0.285 358 S C 1.205 175.750 174.600 -0.093 0.000 1.265 358 S CA -0.605 57.588 58.200 -0.013 0.000 1.079 358 S CB 0.197 63.439 63.200 0.069 0.000 0.877 358 S HN 0.476 nan 8.310 nan 0.000 0.493 359 D N 4.335 124.567 120.400 -0.279 0.000 2.349 359 D HA -0.061 4.579 4.640 -0.000 0.000 0.224 359 D C 0.576 176.652 176.300 -0.373 0.000 1.029 359 D CA 0.626 54.414 54.000 -0.353 0.000 0.879 359 D CB -0.127 40.392 40.800 -0.470 0.000 0.906 359 D HN 0.688 nan 8.370 nan 0.000 0.528 360 Y N 0.793 121.100 120.300 0.012 0.000 2.331 360 Y HA 0.120 4.670 4.550 -0.000 0.000 0.282 360 Y C 2.053 177.966 175.900 0.022 0.000 1.140 360 Y CA 0.066 58.175 58.100 0.015 0.000 1.198 360 Y CB -0.565 37.902 38.460 0.012 0.000 1.159 360 Y HN -0.081 nan 8.280 nan 0.000 0.512 361 D N 1.142 121.664 120.400 0.203 0.000 2.392 361 D HA -0.092 4.548 4.640 -0.000 0.000 0.228 361 D C 1.581 177.928 176.300 0.079 0.000 1.003 361 D CA 0.350 54.425 54.000 0.126 0.000 0.917 361 D CB 0.270 41.135 40.800 0.109 0.000 0.890 361 D HN 0.433 nan 8.370 nan 0.000 0.532 362 R N 0.642 121.175 120.500 0.056 0.000 2.120 362 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 362 R C 2.003 178.323 176.300 0.034 0.000 1.123 362 R CA 1.027 57.144 56.100 0.027 0.000 0.975 362 R CB -0.409 29.889 30.300 -0.004 0.000 0.866 362 R HN 0.037 nan 8.270 nan 0.000 0.446 363 E N 1.633 121.862 120.200 0.049 0.000 2.216 363 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 363 E C 1.209 177.846 176.600 0.062 0.000 0.973 363 E CA 0.581 57.011 56.400 0.050 0.000 0.851 363 E CB 0.175 29.909 29.700 0.055 0.000 0.804 363 E HN 0.468 nan 8.360 nan 0.000 0.477 364 K N 0.181 120.629 120.400 0.081 0.000 2.360 364 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 364 K C 1.813 178.453 176.600 0.067 0.000 1.046 364 K CA 0.590 56.933 56.287 0.094 0.000 0.945 364 K CB 0.228 32.800 32.500 0.120 0.000 0.750 364 K HN 0.066 nan 8.250 nan 0.000 0.464 365 L N 0.085 121.340 121.223 0.052 0.000 2.467 365 L HA 0.052 4.392 4.340 -0.000 0.000 0.213 365 L C 2.069 178.955 176.870 0.028 0.000 1.053 365 L CA 0.914 55.776 54.840 0.036 0.000 0.847 365 L CB 0.169 42.248 42.059 0.033 0.000 1.075 365 L HN 0.008 nan 8.230 nan 0.000 0.479 366 Q N -0.262 119.555 119.800 0.028 0.000 2.297 366 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 366 Q C 1.698 177.711 176.000 0.021 0.000 0.962 366 Q CA 1.544 57.360 55.803 0.021 0.000 0.879 366 Q CB 0.345 29.094 28.738 0.019 0.000 0.947 366 Q HN 0.667 nan 8.270 nan 0.000 0.462 367 E N 0.258 120.475 120.200 0.029 0.000 2.122 367 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 367 E C 1.686 178.299 176.600 0.023 0.000 0.977 367 E CA 0.819 57.236 56.400 0.028 0.000 0.820 367 E CB -0.217 29.508 29.700 0.042 0.000 0.770 367 E HN 0.220 nan 8.360 nan 0.000 0.462 368 R N 0.770 121.284 120.500 0.023 0.000 2.189 368 R HA 0.072 4.412 4.340 -0.000 0.000 0.218 368 R C 2.103 178.410 176.300 0.013 0.000 1.074 368 R CA 0.972 57.082 56.100 0.016 0.000 0.991 368 R CB -0.718 29.589 30.300 0.011 0.000 0.883 368 R HN 0.153 nan 8.270 nan 0.000 0.457 369 V N 0.699 120.621 119.914 0.012 0.000 2.591 369 V HA 0.051 4.171 4.120 -0.000 0.000 0.249 369 V C 2.146 178.242 176.094 0.004 0.000 1.053 369 V CA 1.575 63.880 62.300 0.009 0.000 1.068 369 V CB -0.122 31.706 31.823 0.009 0.000 0.689 369 V HN 0.523 nan 8.190 nan 0.000 0.462 370 A N -0.561 122.262 122.820 0.005 0.000 2.067 370 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 370 A C 2.030 179.610 177.584 -0.007 0.000 1.158 370 A CA 1.581 53.618 52.037 -0.000 0.000 0.661 370 A CB -0.416 18.585 19.000 0.002 0.000 0.801 370 A HN 0.529 nan 8.150 nan 0.000 0.452 371 K N -0.813 119.583 120.400 -0.006 0.000 2.515 371 K HA 0.169 4.489 4.320 -0.000 0.000 0.196 371 K C 1.274 177.862 176.600 -0.020 0.000 1.038 371 K CA 0.593 56.870 56.287 -0.017 0.000 0.967 371 K CB -0.090 32.405 32.500 -0.009 0.000 0.780 371 K HN 0.526 nan 8.250 nan 0.000 0.483 372 L N -1.932 119.285 121.223 -0.010 0.000 2.586 372 L HA 0.230 4.570 4.340 -0.000 0.000 0.204 372 L C 1.084 177.948 176.870 -0.009 0.000 1.053 372 L CA 0.102 54.937 54.840 -0.008 0.000 0.856 372 L CB 0.206 42.265 42.059 -0.000 0.000 1.192 372 L HN -0.064 nan 8.230 nan 0.000 0.484 373 A N -0.266 122.550 122.820 -0.006 0.000 2.648 373 A HA 0.472 4.792 4.320 -0.000 0.000 0.269 373 A C 1.158 178.737 177.584 -0.009 0.000 1.392 373 A CA 0.647 52.680 52.037 -0.006 0.000 1.019 373 A CB -0.770 18.229 19.000 -0.003 0.000 1.009 373 A HN 0.415 nan 8.150 nan 0.000 0.565 374 G N -1.281 107.512 108.800 -0.013 0.000 2.735 374 G HA2 0.486 4.446 3.960 -0.000 0.000 0.204 374 G HA3 0.486 4.446 3.960 -0.000 0.000 0.204 374 G C 0.854 175.743 174.900 -0.020 0.000 1.218 374 G CA 0.587 45.677 45.100 -0.016 0.000 0.612 374 G HN 1.746 nan 8.290 nan 0.000 0.913 375 G N -1.205 107.580 108.800 -0.024 0.000 2.757 375 G HA2 0.158 4.118 3.960 -0.000 0.000 0.638 375 G HA3 0.158 4.118 3.960 -0.000 0.000 0.638 375 G C -0.754 174.126 174.900 -0.034 0.000 1.344 375 G CA -0.270 44.814 45.100 -0.027 0.000 0.855 375 G HN 1.172 nan 8.290 nan 0.000 0.537 376 V N 1.022 120.916 119.914 -0.034 0.000 2.439 376 V HA 0.678 4.798 4.120 -0.000 0.000 0.277 376 V C 0.944 177.019 176.094 -0.030 0.000 1.008 376 V CA 0.013 62.290 62.300 -0.038 0.000 0.846 376 V CB 0.543 32.337 31.823 -0.049 0.000 1.031 376 V HN 2.174 nan 8.190 nan 0.000 0.441 377 A N 3.317 126.120 122.820 -0.027 0.000 2.455 377 A HA 0.602 4.922 4.320 -0.000 0.000 0.244 377 A C 0.100 177.670 177.584 -0.023 0.000 1.099 377 A CA 0.307 52.329 52.037 -0.024 0.000 0.786 377 A CB 0.829 19.814 19.000 -0.024 0.000 1.051 377 A HN 1.776 nan 8.150 nan 0.000 0.508 378 V N 2.664 122.566 119.914 -0.020 0.000 2.848 378 V HA 0.344 4.464 4.120 -0.000 0.000 0.262 378 V C -0.758 175.328 176.094 -0.013 0.000 1.061 378 V CA -0.525 61.766 62.300 -0.016 0.000 0.930 378 V CB 0.379 32.193 31.823 -0.015 0.000 1.058 378 V HN 0.736 nan 8.190 nan 0.000 0.491 379 I N 5.228 125.790 120.570 -0.013 0.000 2.683 379 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 379 I C 0.684 176.805 176.117 0.006 0.000 1.175 379 I CA 0.316 61.610 61.300 -0.010 0.000 1.429 379 I CB 0.410 38.402 38.000 -0.014 0.000 1.371 379 I HN 0.542 nan 8.210 nan 0.000 0.569 380 R N 6.235 126.744 120.500 0.015 0.000 2.278 380 R HA 0.313 4.653 4.340 -0.000 0.000 0.322 380 R C -0.945 175.384 176.300 0.049 0.000 1.058 380 R CA -0.547 55.569 56.100 0.026 0.000 0.991 380 R CB 0.561 30.874 30.300 0.021 0.000 1.140 380 R HN 0.536 nan 8.270 nan 0.000 0.518 381 V N 1.104 121.049 119.914 0.051 0.000 2.614 381 V HA 0.849 4.969 4.120 -0.000 0.000 0.291 381 V C 0.509 176.636 176.094 0.055 0.000 1.049 381 V CA -0.314 62.030 62.300 0.074 0.000 1.038 381 V CB 1.139 33.001 31.823 0.064 0.000 0.980 381 V HN 0.652 nan 8.190 nan 0.000 0.481 382 G N 1.944 110.781 108.800 0.060 0.000 2.706 382 G HA2 0.820 4.780 3.960 -0.000 0.000 0.297 382 G HA3 0.820 4.780 3.960 -0.000 0.000 0.297 382 G C -0.446 174.457 174.900 0.005 0.000 1.403 382 G CA -0.153 44.965 45.100 0.030 0.000 0.954 382 G HN 1.267 nan 8.290 nan 0.000 0.500 383 G N -0.299 108.496 108.800 -0.008 0.000 3.003 383 G HA2 0.469 4.429 3.960 -0.000 0.000 0.243 383 G HA3 0.469 4.429 3.960 -0.000 0.000 0.243 383 G C 0.650 175.536 174.900 -0.024 0.000 1.176 383 G CA -0.332 44.752 45.100 -0.028 0.000 0.812 383 G HN 0.411 nan 8.290 nan 0.000 0.584 384 M N 0.348 119.933 119.600 -0.026 0.000 2.257 384 M HA 0.222 4.702 4.480 -0.000 0.000 0.260 384 M C 1.482 177.774 176.300 -0.014 0.000 1.102 384 M CA 1.480 56.767 55.300 -0.021 0.000 1.169 384 M CB -1.554 31.032 32.600 -0.024 0.000 1.323 384 M HN 0.646 nan 8.290 nan 0.000 0.447 385 T N -2.666 111.881 114.554 -0.012 0.000 2.888 385 T HA 0.377 4.727 4.350 -0.000 0.000 0.288 385 T C 0.765 175.462 174.700 -0.005 0.000 1.063 385 T CA -0.702 61.394 62.100 -0.008 0.000 1.010 385 T CB 2.292 71.156 68.868 -0.008 0.000 1.214 385 T HN 0.212 nan 8.240 nan 0.000 0.533 386 E N -0.093 120.105 120.200 -0.003 0.000 2.267 386 E HA -0.075 4.275 4.350 -0.000 0.000 0.197 386 E C 1.503 178.102 176.600 -0.000 0.000 0.998 386 E CA 1.032 57.431 56.400 -0.001 0.000 0.830 386 E CB -0.395 29.305 29.700 -0.000 0.000 0.751 386 E HN 0.638 nan 8.360 nan 0.000 0.491 387 I N 0.062 120.630 120.570 -0.002 0.000 3.444 387 I HA -0.109 4.061 4.170 -0.000 0.000 0.287 387 I C 1.841 177.956 176.117 -0.004 0.000 1.302 387 I CA 0.653 61.951 61.300 -0.002 0.000 1.368 387 I CB 0.004 38.002 38.000 -0.003 0.000 1.048 387 I HN -0.013 nan 8.210 nan 0.000 0.487 388 E N 0.210 120.406 120.200 -0.005 0.000 2.290 388 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 388 E C 2.165 178.764 176.600 -0.002 0.000 0.938 388 E CA 0.215 56.611 56.400 -0.008 0.000 1.018 388 E CB 0.208 29.898 29.700 -0.016 0.000 1.042 388 E HN 0.072 nan 8.360 nan 0.000 0.483 389 V N 2.311 122.226 119.914 0.000 0.000 2.282 389 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 389 V C 1.957 178.058 176.094 0.012 0.000 1.057 389 V CA 1.874 64.179 62.300 0.009 0.000 1.032 389 V CB -0.444 31.384 31.823 0.008 0.000 0.645 389 V HN 0.209 nan 8.190 nan 0.000 0.447 390 K N -0.437 119.968 120.400 0.008 0.000 2.362 390 K HA -0.155 4.165 4.320 -0.000 0.000 0.200 390 K C 2.136 178.742 176.600 0.011 0.000 1.046 390 K CA 0.914 57.207 56.287 0.010 0.000 0.952 390 K CB -0.048 32.456 32.500 0.007 0.000 0.753 390 K HN 0.545 nan 8.250 nan 0.000 0.466 391 E N 1.522 121.728 120.200 0.009 0.000 2.075 391 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 391 E C 1.823 178.433 176.600 0.015 0.000 0.969 391 E CA 0.578 56.984 56.400 0.009 0.000 0.815 391 E CB 0.214 29.916 29.700 0.004 0.000 0.776 391 E HN 0.153 nan 8.360 nan 0.000 0.457 392 R N 0.594 121.106 120.500 0.019 0.000 2.148 392 R HA -0.012 4.328 4.340 -0.000 0.000 0.223 392 R C 2.508 178.832 176.300 0.040 0.000 1.088 392 R CA 0.706 56.827 56.100 0.033 0.000 0.985 392 R CB -0.043 30.281 30.300 0.040 0.000 0.880 392 R HN 0.014 nan 8.270 nan 0.000 0.451 393 K N 0.814 121.233 120.400 0.032 0.000 2.211 393 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 393 K C 0.704 177.318 176.600 0.024 0.000 1.050 393 K CA 1.333 57.637 56.287 0.029 0.000 0.945 393 K CB 0.176 32.690 32.500 0.022 0.000 0.732 393 K HN 0.122 nan 8.250 nan 0.000 0.451 394 D N -0.013 120.400 120.400 0.022 0.000 2.194 394 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 394 D C 2.007 178.319 176.300 0.020 0.000 0.964 394 D CA 0.719 54.730 54.000 0.018 0.000 0.846 394 D CB 0.085 40.894 40.800 0.015 0.000 0.962 394 D HN 0.141 nan 8.370 nan 0.000 0.490 395 R N 0.508 121.023 120.500 0.025 0.000 2.073 395 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 395 R C 2.212 178.530 176.300 0.030 0.000 1.120 395 R CA 0.653 56.769 56.100 0.028 0.000 0.967 395 R CB -0.232 30.089 30.300 0.034 0.000 0.862 395 R HN -0.068 nan 8.270 nan 0.000 0.436 396 V N 0.970 120.906 119.914 0.037 0.000 2.307 396 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 396 V C 1.818 177.924 176.094 0.019 0.000 1.045 396 V CA 2.081 64.400 62.300 0.032 0.000 1.024 396 V CB -0.467 31.380 31.823 0.040 0.000 0.651 396 V HN 0.390 nan 8.190 nan 0.000 0.449 397 D N -0.370 120.041 120.400 0.018 0.000 2.178 397 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 397 D C 1.832 178.139 176.300 0.012 0.000 0.980 397 D CA 1.187 55.195 54.000 0.013 0.000 0.842 397 D CB -0.091 40.717 40.800 0.014 0.000 0.948 397 D HN 0.392 nan 8.370 nan 0.000 0.472 398 D N -0.948 119.460 120.400 0.013 0.000 2.194 398 D HA 0.066 4.706 4.640 -0.000 0.000 0.204 398 D C 1.740 178.047 176.300 0.011 0.000 0.964 398 D CA 0.940 54.947 54.000 0.012 0.000 0.846 398 D CB 0.043 40.850 40.800 0.012 0.000 0.962 398 D HN 0.158 nan 8.370 nan 0.000 0.490 399 A N 0.019 122.847 122.820 0.013 0.000 2.021 399 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 399 A C 1.958 179.547 177.584 0.007 0.000 1.163 399 A CA 0.346 52.390 52.037 0.012 0.000 0.676 399 A CB -0.372 18.637 19.000 0.016 0.000 0.818 399 A HN 0.285 nan 8.150 nan 0.000 0.453 400 L N -0.599 120.627 121.223 0.005 0.000 2.478 400 L HA 0.086 4.426 4.340 -0.000 0.000 0.223 400 L C 1.475 178.346 176.870 0.001 0.000 1.140 400 L CA 1.323 56.163 54.840 -0.000 0.000 0.842 400 L CB -0.349 41.708 42.059 -0.003 0.000 0.953 400 L HN 0.337 nan 8.230 nan 0.000 0.452 401 N N -0.559 118.143 118.700 0.004 0.000 2.409 401 N HA 0.053 4.793 4.740 -0.000 0.000 0.174 401 N C 1.672 177.185 175.510 0.006 0.000 1.037 401 N CA 0.876 53.929 53.050 0.005 0.000 0.898 401 N CB 0.338 38.829 38.487 0.006 0.000 1.010 401 N HN 0.508 nan 8.380 nan 0.000 0.445 402 A N 0.265 123.089 122.820 0.007 0.000 1.970 402 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 402 A C 2.200 179.791 177.584 0.011 0.000 1.170 402 A CA 1.304 53.347 52.037 0.009 0.000 0.645 402 A CB -0.564 18.441 19.000 0.009 0.000 0.816 402 A HN 0.199 nan 8.150 nan 0.000 0.447 403 T N -0.676 113.883 114.554 0.009 0.000 2.732 403 T HA -0.088 4.262 4.350 -0.000 0.000 0.261 403 T C 2.019 176.724 174.700 0.008 0.000 1.040 403 T CA 1.289 63.395 62.100 0.009 0.000 1.145 403 T CB -0.240 68.630 68.868 0.004 0.000 0.866 403 T HN 0.468 nan 8.240 nan 0.000 0.427 404 R N 0.974 121.476 120.500 0.004 0.000 2.211 404 R HA -0.063 4.277 4.340 -0.000 0.000 0.240 404 R C 2.115 178.418 176.300 0.006 0.000 1.144 404 R CA 1.282 57.384 56.100 0.003 0.000 0.992 404 R CB -0.241 30.059 30.300 0.000 0.000 0.869 404 R HN 0.423 nan 8.270 nan 0.000 0.462 405 A N -1.038 121.788 122.820 0.009 0.000 2.115 405 A HA 0.275 4.595 4.320 -0.000 0.000 0.211 405 A C 1.953 179.547 177.584 0.016 0.000 1.169 405 A CA 0.574 52.617 52.037 0.011 0.000 0.787 405 A CB 0.053 19.059 19.000 0.010 0.000 0.858 405 A HN 0.375 nan 8.150 nan 0.000 0.474 406 A N 0.203 123.034 122.820 0.018 0.000 1.970 406 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 406 A C 2.132 179.732 177.584 0.026 0.000 1.170 406 A CA 1.656 53.709 52.037 0.027 0.000 0.645 406 A CB -0.885 18.134 19.000 0.031 0.000 0.816 406 A HN 1.083 nan 8.150 nan 0.000 0.447 407 V N -2.679 117.245 119.914 0.018 0.000 2.871 407 V HA -0.146 3.974 4.120 -0.000 0.000 0.256 407 V C 2.005 178.107 176.094 0.014 0.000 1.082 407 V CA 2.012 64.320 62.300 0.014 0.000 1.105 407 V CB -0.813 31.015 31.823 0.008 0.000 0.713 407 V HN 0.506 nan 8.190 nan 0.000 0.473 408 Q N 0.874 120.682 119.800 0.014 0.000 2.046 408 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 408 Q C 1.766 177.776 176.000 0.016 0.000 0.975 408 Q CA 2.196 58.007 55.803 0.013 0.000 0.836 408 Q CB 0.066 28.811 28.738 0.012 0.000 0.896 408 Q HN 0.833 nan 8.270 nan 0.000 0.428 409 E N -1.571 118.642 120.200 0.021 0.000 2.759 409 E HA 0.301 4.651 4.350 -0.000 0.000 0.220 409 E C -0.004 176.616 176.600 0.033 0.000 0.974 409 E CA 0.128 56.542 56.400 0.024 0.000 1.148 409 E CB 1.609 31.323 29.700 0.023 0.000 1.059 409 E HN 0.309 nan 8.360 nan 0.000 0.493 410 G N 2.173 110.994 108.800 0.035 0.000 2.685 410 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.387 410 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.387 410 G C -0.507 174.434 174.900 0.069 0.000 1.324 410 G CA -0.392 44.737 45.100 0.050 0.000 0.878 410 G HN 0.232 nan 8.290 nan 0.000 0.527 411 I N -2.901 117.734 120.570 0.108 0.000 2.740 411 I HA 0.944 5.114 4.170 -0.000 0.000 0.303 411 I C -0.026 176.228 176.117 0.229 0.000 1.044 411 I CA -1.463 59.924 61.300 0.145 0.000 1.064 411 I CB 2.123 40.228 38.000 0.175 0.000 1.249 411 I HN 1.277 nan 8.210 nan 0.000 0.433 412 V N 4.773 124.771 119.914 0.141 0.000 3.147 412 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 412 V C -0.306 175.651 176.094 -0.229 0.000 1.209 412 V CA -0.736 61.612 62.300 0.080 0.000 1.023 412 V CB 2.505 34.367 31.823 0.066 0.000 1.059 412 V HN 0.959 nan 8.190 nan 0.000 0.435 413 V N 3.177 122.777 119.914 -0.523 0.000 2.726 413 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 413 V C 0.899 176.834 176.094 -0.264 0.000 1.115 413 V CA 0.965 62.926 62.300 -0.566 0.000 1.264 413 V CB -0.604 30.965 31.823 -0.424 0.000 0.867 413 V HN 1.248 nan 8.190 nan 0.000 0.498 414 G N 2.450 111.114 108.800 -0.226 0.000 2.543 414 G HA2 0.599 4.559 3.960 -0.000 0.000 0.267 414 G HA3 0.599 4.559 3.960 -0.000 0.000 0.267 414 G C 0.948 175.774 174.900 -0.123 0.000 1.406 414 G CA -0.467 44.552 45.100 -0.135 0.000 1.048 414 G HN 2.297 nan 8.290 nan 0.000 0.548 415 G N -2.252 106.490 108.800 -0.096 0.000 2.148 415 G HA2 0.231 4.191 3.960 -0.000 0.000 0.254 415 G HA3 0.231 4.191 3.960 -0.000 0.000 0.254 415 G C 1.443 176.306 174.900 -0.062 0.000 0.981 415 G CA 1.070 46.118 45.100 -0.086 0.000 0.670 415 G HN 2.506 nan 8.290 nan 0.000 0.528 416 G N -2.443 106.323 108.800 -0.056 0.000 2.160 416 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.251 416 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.251 416 G C 1.099 175.976 174.900 -0.039 0.000 1.008 416 G CA 1.107 46.182 45.100 -0.041 0.000 0.724 416 G HN 1.547 nan 8.290 nan 0.000 0.514 417 V N -0.287 119.596 119.914 -0.052 0.000 2.725 417 V HA 0.214 4.334 4.120 -0.000 0.000 0.247 417 V C 3.069 179.149 176.094 -0.023 0.000 1.058 417 V CA 2.075 64.351 62.300 -0.040 0.000 1.080 417 V CB -0.665 31.121 31.823 -0.063 0.000 0.713 417 V HN 0.838 nan 8.190 nan 0.000 0.465 418 A N 0.816 123.615 122.820 -0.035 0.000 1.903 418 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 418 A C 2.145 179.731 177.584 0.003 0.000 1.191 418 A CA 2.082 54.111 52.037 -0.014 0.000 0.638 418 A CB -0.665 18.323 19.000 -0.020 0.000 0.823 418 A HN 0.381 nan 8.150 nan 0.000 0.451 419 L N -0.478 120.743 121.223 -0.003 0.000 2.012 419 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 419 L C 2.681 179.556 176.870 0.010 0.000 1.073 419 L CA 1.587 56.429 54.840 0.003 0.000 0.748 419 L CB -1.246 40.811 42.059 -0.003 0.000 0.891 419 L HN 0.233 nan 8.230 nan 0.000 0.431 420 V N -0.838 119.081 119.914 0.009 0.000 2.407 420 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 420 V C 2.630 178.743 176.094 0.033 0.000 1.055 420 V CA 1.149 63.460 62.300 0.018 0.000 1.049 420 V CB -0.441 31.392 31.823 0.018 0.000 0.662 420 V HN 0.481 nan 8.190 nan 0.000 0.455 421 Q N 0.356 120.178 119.800 0.038 0.000 2.016 421 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 421 Q C 2.477 178.504 176.000 0.046 0.000 0.978 421 Q CA 1.937 57.772 55.803 0.054 0.000 0.833 421 Q CB -1.029 27.746 28.738 0.062 0.000 0.895 421 Q HN 0.640 nan 8.270 nan 0.000 0.427 422 G N 0.757 109.579 108.800 0.037 0.000 2.462 422 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 422 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 422 G C 1.475 176.392 174.900 0.028 0.000 1.121 422 G CA 1.039 46.159 45.100 0.033 0.000 0.758 422 G HN 0.437 nan 8.290 nan 0.000 0.559 423 A N 0.317 123.152 122.820 0.026 0.000 2.125 423 A HA 0.056 4.375 4.320 -0.000 0.000 0.219 423 A C 2.198 179.797 177.584 0.025 0.000 1.156 423 A CA 1.824 53.875 52.037 0.022 0.000 0.671 423 A CB -0.293 18.718 19.000 0.020 0.000 0.794 423 A HN 0.384 nan 8.150 nan 0.000 0.459 424 K N -0.585 119.834 120.400 0.031 0.000 2.147 424 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 424 K C 1.655 178.270 176.600 0.026 0.000 1.049 424 K CA 1.202 57.508 56.287 0.032 0.000 0.936 424 K CB -0.224 32.300 32.500 0.040 0.000 0.722 424 K HN 0.301 nan 8.250 nan 0.000 0.446 425 V N 1.390 121.319 119.914 0.026 0.000 2.469 425 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 425 V C 1.658 177.763 176.094 0.018 0.000 1.064 425 V CA 1.473 63.786 62.300 0.022 0.000 1.066 425 V CB -0.476 31.361 31.823 0.022 0.000 0.667 425 V HN 0.296 nan 8.190 nan 0.000 0.461 426 L N 0.045 121.279 121.223 0.017 0.000 2.675 426 L HA 0.001 4.341 4.340 -0.000 0.000 0.239 426 L C 2.239 179.117 176.870 0.013 0.000 1.151 426 L CA 0.199 55.048 54.840 0.014 0.000 0.905 426 L CB -0.565 41.502 42.059 0.013 0.000 1.057 426 L HN 0.252 nan 8.230 nan 0.000 0.435 427 E N 1.702 121.911 120.200 0.015 0.000 2.033 427 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 427 E C 2.092 178.699 176.600 0.011 0.000 1.011 427 E CA 1.895 58.303 56.400 0.013 0.000 0.815 427 E CB -0.313 29.396 29.700 0.015 0.000 0.755 427 E HN 0.332 nan 8.360 nan 0.000 0.451 428 G N -0.577 108.230 108.800 0.011 0.000 3.020 428 G HA2 0.055 4.015 3.960 -0.000 0.000 0.217 428 G HA3 0.055 4.015 3.960 -0.000 0.000 0.217 428 G C 0.284 175.189 174.900 0.008 0.000 1.144 428 G CA -0.200 44.906 45.100 0.009 0.000 0.760 428 G HN 0.213 nan 8.290 nan 0.000 0.548 429 L N 1.789 123.018 121.223 0.009 0.000 2.554 429 L HA 0.381 4.721 4.340 -0.000 0.000 0.293 429 L C -0.146 176.728 176.870 0.008 0.000 1.252 429 L CA 0.299 55.144 54.840 0.009 0.000 0.862 429 L CB 0.893 42.958 42.059 0.010 0.000 1.113 429 L HN -0.032 nan 8.230 nan 0.000 0.510 430 S N 1.720 117.424 115.700 0.007 0.000 2.541 430 S HA 0.811 5.281 4.470 -0.000 0.000 0.271 430 S C -0.227 174.377 174.600 0.006 0.000 1.133 430 S CA -0.173 58.031 58.200 0.006 0.000 0.876 430 S CB 1.688 64.891 63.200 0.006 0.000 1.105 430 S HN 1.069 nan 8.310 nan 0.000 0.470 431 G N 0.330 109.133 108.800 0.006 0.000 2.601 431 G HA2 0.607 4.567 3.960 -0.000 0.000 0.317 431 G HA3 0.607 4.567 3.960 -0.000 0.000 0.317 431 G C 0.856 175.758 174.900 0.005 0.000 1.246 431 G CA -0.144 44.960 45.100 0.005 0.000 1.012 431 G HN 0.857 nan 8.290 nan 0.000 0.494 432 A N -0.245 122.578 122.820 0.005 0.000 2.178 432 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 432 A C 0.969 178.556 177.584 0.004 0.000 1.157 432 A CA 1.572 53.611 52.037 0.004 0.000 0.689 432 A CB -0.716 18.286 19.000 0.004 0.000 0.787 432 A HN 0.936 nan 8.150 nan 0.000 0.465 433 N N -3.709 114.994 118.700 0.004 0.000 3.127 433 N HA 0.072 4.812 4.740 -0.000 0.000 0.239 433 N C 0.229 175.741 175.510 0.004 0.000 1.407 433 N CA 0.085 53.137 53.050 0.004 0.000 0.891 433 N CB 0.066 38.555 38.487 0.004 0.000 1.447 433 N HN -0.107 nan 8.380 nan 0.000 0.507 434 S N -0.064 115.638 115.700 0.004 0.000 2.380 434 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 434 S C 0.789 175.391 174.600 0.004 0.000 1.043 434 S CA 1.884 60.087 58.200 0.004 0.000 1.038 434 S CB -0.429 62.773 63.200 0.003 0.000 0.872 434 S HN 0.659 nan 8.310 nan 0.000 0.456 435 D N 1.208 121.610 120.400 0.004 0.000 2.084 435 D HA -0.080 4.560 4.640 -0.000 0.000 0.194 435 D C 2.184 178.487 176.300 0.005 0.000 0.990 435 D CA 1.135 55.137 54.000 0.005 0.000 0.826 435 D CB -0.486 40.317 40.800 0.005 0.000 0.971 435 D HN 0.449 nan 8.370 nan 0.000 0.453 436 Q N -0.042 119.761 119.800 0.005 0.000 2.170 436 Q HA -0.150 4.190 4.340 -0.000 0.000 0.203 436 Q C 1.236 177.239 176.000 0.005 0.000 0.976 436 Q CA 1.133 56.939 55.803 0.005 0.000 0.858 436 Q CB 0.173 28.914 28.738 0.005 0.000 0.907 436 Q HN 0.225 nan 8.270 nan 0.000 0.433 437 D N -0.384 120.019 120.400 0.005 0.000 2.117 437 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 437 D C 1.656 177.960 176.300 0.005 0.000 0.982 437 D CA 1.178 55.181 54.000 0.005 0.000 0.828 437 D CB -0.179 40.624 40.800 0.005 0.000 0.967 437 D HN 0.305 nan 8.370 nan 0.000 0.464 438 A N 0.888 123.711 122.820 0.005 0.000 1.883 438 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 438 A C 2.404 179.991 177.584 0.005 0.000 1.186 438 A CA 2.236 54.276 52.037 0.005 0.000 0.624 438 A CB -1.206 17.797 19.000 0.005 0.000 0.822 438 A HN 0.306 nan 8.150 nan 0.000 0.444 439 G N -0.160 108.643 108.800 0.006 0.000 2.442 439 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 439 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 439 G C 1.511 176.415 174.900 0.006 0.000 1.141 439 G CA 1.173 46.277 45.100 0.006 0.000 0.763 439 G HN 0.502 nan 8.290 nan 0.000 0.554 440 I N 1.074 121.647 120.570 0.006 0.000 2.252 440 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 440 I C 3.224 179.345 176.117 0.007 0.000 1.102 440 I CA 0.902 62.206 61.300 0.007 0.000 1.385 440 I CB -0.131 37.874 38.000 0.007 0.000 1.064 440 I HN 0.247 nan 8.210 nan 0.000 0.414 441 A N 0.799 123.622 122.820 0.006 0.000 1.969 441 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 441 A C 2.276 179.863 177.584 0.005 0.000 1.169 441 A CA 1.116 53.156 52.037 0.006 0.000 0.635 441 A CB -0.668 18.335 19.000 0.005 0.000 0.810 441 A HN 0.344 nan 8.150 nan 0.000 0.445 442 I N -0.003 120.569 120.570 0.005 0.000 2.127 442 I HA -0.266 3.904 4.170 -0.000 0.000 0.241 442 I C 2.200 178.320 176.117 0.004 0.000 1.075 442 I CA 1.154 62.457 61.300 0.004 0.000 1.334 442 I CB -0.240 37.763 38.000 0.004 0.000 1.040 442 I HN 0.253 nan 8.210 nan 0.000 0.405 443 I N 0.414 120.987 120.570 0.005 0.000 2.286 443 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 443 I C 2.596 178.716 176.117 0.006 0.000 1.115 443 I CA 1.398 62.702 61.300 0.006 0.000 1.392 443 I CB -1.136 36.868 38.000 0.007 0.000 1.065 443 I HN 0.262 nan 8.210 nan 0.000 0.418 444 R N 0.715 121.219 120.500 0.007 0.000 2.159 444 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 444 R C 2.227 178.531 176.300 0.007 0.000 1.131 444 R CA 1.456 57.561 56.100 0.008 0.000 0.982 444 R CB 0.021 30.326 30.300 0.009 0.000 0.868 444 R HN 0.252 nan 8.270 nan 0.000 0.453 445 R N -1.559 118.944 120.500 0.004 0.000 2.175 445 R HA 0.238 4.578 4.340 -0.000 0.000 0.202 445 R C 2.021 178.321 176.300 -0.000 0.000 1.018 445 R CA 0.773 56.874 56.100 0.002 0.000 1.029 445 R CB 0.048 30.348 30.300 0.001 0.000 0.959 445 R HN 0.139 nan 8.270 nan 0.000 0.480 446 A N 1.153 123.974 122.820 0.000 0.000 1.972 446 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 446 A C 1.931 179.514 177.584 -0.002 0.000 1.169 446 A CA 1.121 53.157 52.037 -0.001 0.000 0.635 446 A CB -0.559 18.441 19.000 0.000 0.000 0.810 446 A HN 0.189 nan 8.150 nan 0.000 0.446 447 L N -0.662 120.561 121.223 -0.000 0.000 2.353 447 L HA -0.146 4.194 4.340 -0.000 0.000 0.220 447 L C 1.953 178.821 176.870 -0.004 0.000 1.133 447 L CA 1.068 55.907 54.840 -0.000 0.000 0.798 447 L CB -0.427 41.634 42.059 0.004 0.000 0.922 447 L HN 0.447 nan 8.230 nan 0.000 0.445 448 E N -0.091 120.106 120.200 -0.005 0.000 2.489 448 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 448 E C 2.086 178.675 176.600 -0.018 0.000 1.057 448 E CA 0.405 56.799 56.400 -0.011 0.000 0.866 448 E CB 0.185 29.879 29.700 -0.009 0.000 0.916 448 E HN 0.471 nan 8.360 nan 0.000 0.500 449 A N 2.474 125.285 122.820 -0.015 0.000 1.835 449 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 449 A C -0.299 177.271 177.584 -0.022 0.000 1.199 449 A CA 1.069 53.096 52.037 -0.018 0.000 0.615 449 A CB -1.517 17.476 19.000 -0.013 0.000 0.838 449 A HN 0.110 nan 8.150 nan 0.000 0.444 450 P HA -0.135 nan 4.420 nan 0.000 0.221 450 P C 1.642 178.925 177.300 -0.029 0.000 1.145 450 P CA 1.212 64.299 63.100 -0.023 0.000 0.795 450 P CB -0.095 31.593 31.700 -0.020 0.000 0.775 451 M N -1.237 118.343 119.600 -0.033 0.000 2.191 451 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 451 M C 2.074 178.336 176.300 -0.065 0.000 1.083 451 M CA 1.516 56.790 55.300 -0.044 0.000 1.154 451 M CB -0.025 32.550 32.600 -0.042 0.000 1.344 451 M HN -0.271 nan 8.290 nan 0.000 0.431 452 R N -0.146 120.316 120.500 -0.064 0.000 2.105 452 R HA -0.225 4.115 4.340 -0.000 0.000 0.239 452 R C 2.159 178.417 176.300 -0.069 0.000 1.135 452 R CA 1.787 57.840 56.100 -0.079 0.000 0.967 452 R CB -0.471 29.794 30.300 -0.059 0.000 0.861 452 R HN 0.381 nan 8.270 nan 0.000 0.442 453 Q N 1.116 120.887 119.800 -0.048 0.000 1.993 453 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 453 Q C 1.887 177.865 176.000 -0.037 0.000 0.984 453 Q CA 1.724 57.505 55.803 -0.038 0.000 0.837 453 Q CB -0.309 28.412 28.738 -0.028 0.000 0.902 453 Q HN 0.343 nan 8.270 nan 0.000 0.423 454 I N 0.289 120.839 120.570 -0.034 0.000 2.300 454 I HA -0.356 3.814 4.170 -0.000 0.000 0.252 454 I C 2.093 178.201 176.117 -0.014 0.000 1.119 454 I CA 1.195 62.482 61.300 -0.021 0.000 1.384 454 I CB -0.427 37.563 38.000 -0.017 0.000 1.062 454 I HN 0.337 nan 8.210 nan 0.000 0.426 455 A N 0.048 122.833 122.820 -0.058 0.000 1.874 455 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 455 A C 2.244 179.779 177.584 -0.082 0.000 1.189 455 A CA 1.047 53.015 52.037 -0.115 0.000 0.615 455 A CB -0.331 18.487 19.000 -0.304 0.000 0.830 455 A HN 0.306 nan 8.150 nan 0.000 0.443 456 E N 0.683 120.840 120.200 -0.072 0.000 2.077 456 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 456 E C 1.615 178.198 176.600 -0.028 0.000 0.989 456 E CA 1.209 57.579 56.400 -0.050 0.000 0.800 456 E CB -0.493 29.181 29.700 -0.043 0.000 0.746 456 E HN 0.517 nan 8.360 nan 0.000 0.452 457 N N 0.939 119.626 118.700 -0.022 0.000 2.205 457 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 457 N C 1.542 177.048 175.510 -0.006 0.000 1.015 457 N CA 1.331 54.373 53.050 -0.014 0.000 0.862 457 N CB -0.235 38.244 38.487 -0.013 0.000 0.986 457 N HN 0.168 nan 8.380 nan 0.000 0.429 458 A N -0.817 122.006 122.820 0.004 0.000 2.169 458 A HA 0.404 4.724 4.320 -0.000 0.000 0.212 458 A C 1.598 179.195 177.584 0.021 0.000 1.153 458 A CA 1.139 53.189 52.037 0.021 0.000 0.756 458 A CB -0.092 18.947 19.000 0.064 0.000 0.813 458 A HN 0.343 nan 8.150 nan 0.000 0.471 459 G N -2.020 106.783 108.800 0.005 0.000 2.201 459 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.212 459 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.212 459 G C 0.140 175.037 174.900 -0.005 0.000 0.994 459 G CA -0.021 45.081 45.100 0.003 0.000 0.644 459 G HN 0.835 nan 8.290 nan 0.000 0.508 460 V N 1.338 121.238 119.914 -0.023 0.000 2.644 460 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 460 V C 0.468 176.493 176.094 -0.115 0.000 1.053 460 V CA -0.683 61.573 62.300 -0.074 0.000 0.987 460 V CB 1.814 33.532 31.823 -0.174 0.000 1.006 460 V HN 0.259 nan 8.190 nan 0.000 0.472 461 D N 3.268 123.610 120.400 -0.097 0.000 2.398 461 D HA 0.085 4.725 4.640 -0.000 0.000 0.250 461 D C 1.479 177.706 176.300 -0.122 0.000 1.287 461 D CA 0.628 54.578 54.000 -0.084 0.000 0.992 461 D CB 0.977 41.748 40.800 -0.049 0.000 1.071 461 D HN 0.733 nan 8.370 nan 0.000 0.514 462 G N 3.237 111.960 108.800 -0.128 0.000 2.581 462 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.223 462 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.223 462 G C 1.411 176.253 174.900 -0.097 0.000 1.094 462 G CA 0.961 45.979 45.100 -0.138 0.000 0.736 462 G HN 0.589 nan 8.290 nan 0.000 0.588 463 A N -0.376 122.403 122.820 -0.067 0.000 1.968 463 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 463 A C 2.553 180.115 177.584 -0.035 0.000 1.169 463 A CA 1.584 53.596 52.037 -0.042 0.000 0.638 463 A CB -0.225 18.758 19.000 -0.030 0.000 0.812 463 A HN 0.258 nan 8.150 nan 0.000 0.446 464 V N -0.717 119.170 119.914 -0.045 0.000 2.302 464 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 464 V C 2.526 178.615 176.094 -0.007 0.000 1.036 464 V CA 1.651 63.939 62.300 -0.022 0.000 1.020 464 V CB -0.578 31.236 31.823 -0.014 0.000 0.657 464 V HN 0.319 nan 8.190 nan 0.000 0.453 465 V N 0.642 120.507 119.914 -0.081 0.000 2.453 465 V HA -0.313 3.807 4.120 -0.000 0.000 0.252 465 V C 2.610 178.704 176.094 0.000 0.000 1.068 465 V CA 2.170 64.410 62.300 -0.099 0.000 1.070 465 V CB -1.092 30.417 31.823 -0.523 0.000 0.664 465 V HN 0.566 nan 8.190 nan 0.000 0.461 466 A N 0.207 123.010 122.820 -0.029 0.000 1.874 466 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 466 A C 2.439 180.045 177.584 0.037 0.000 1.189 466 A CA 1.502 53.540 52.037 0.001 0.000 0.615 466 A CB -1.110 17.880 19.000 -0.017 0.000 0.830 466 A HN 0.500 nan 8.150 nan 0.000 0.443 467 G N -0.239 108.577 108.800 0.027 0.000 2.442 467 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 467 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 467 G C 1.689 176.625 174.900 0.060 0.000 1.141 467 G CA 1.233 46.352 45.100 0.033 0.000 0.763 467 G HN 0.546 nan 8.290 nan 0.000 0.554 468 K N -0.315 120.134 120.400 0.082 0.000 2.001 468 K HA 0.023 4.343 4.320 -0.000 0.000 0.208 468 K C 2.573 179.349 176.600 0.292 0.000 1.048 468 K CA 0.987 57.352 56.287 0.131 0.000 0.932 468 K CB -0.285 32.238 32.500 0.038 0.000 0.715 468 K HN 0.164 nan 8.250 nan 0.000 0.437 469 V N 1.245 121.322 119.914 0.272 0.000 2.594 469 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 469 V C 2.221 178.439 176.094 0.207 0.000 1.069 469 V CA 1.500 63.966 62.300 0.276 0.000 1.082 469 V CB -0.466 31.432 31.823 0.126 0.000 0.680 469 V HN 0.271 nan 8.190 nan 0.000 0.469 470 R N 0.033 120.613 120.500 0.134 0.000 2.057 470 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 470 R C 2.111 178.461 176.300 0.083 0.000 1.136 470 R CA 1.357 57.511 56.100 0.089 0.000 0.952 470 R CB -0.132 30.202 30.300 0.056 0.000 0.848 470 R HN 0.570 nan 8.270 nan 0.000 0.430 471 E N 0.573 120.818 120.200 0.075 0.000 2.516 471 E HA -0.031 4.319 4.350 -0.000 0.000 0.199 471 E C 0.442 177.060 176.600 0.031 0.000 1.069 471 E CA -0.166 56.257 56.400 0.039 0.000 0.876 471 E CB 0.230 29.939 29.700 0.016 0.000 0.843 471 E HN 0.079 nan 8.360 nan 0.000 0.530 472 S N -0.571 115.187 115.700 0.096 0.000 2.587 472 S HA 0.037 4.507 4.470 -0.000 0.000 0.260 472 S C 1.055 175.671 174.600 0.027 0.000 1.353 472 S CA -0.048 58.196 58.200 0.073 0.000 0.995 472 S CB 1.175 64.599 63.200 0.373 0.000 0.912 472 S HN 0.046 nan 8.310 nan 0.000 0.568 473 S N -0.002 115.687 115.700 -0.019 0.000 2.818 473 S HA 0.176 4.646 4.470 -0.000 0.000 0.251 473 S C -0.374 174.250 174.600 0.040 0.000 1.083 473 S CA -0.205 57.994 58.200 -0.001 0.000 0.871 473 S CB 0.024 63.200 63.200 -0.041 0.000 0.831 473 S HN 0.871 nan 8.310 nan 0.000 0.470 474 D N 2.464 122.895 120.400 0.052 0.000 2.338 474 D HA 0.150 4.790 4.640 -0.000 0.000 0.255 474 D C 0.913 177.325 176.300 0.187 0.000 1.237 474 D CA 0.137 54.206 54.000 0.115 0.000 0.883 474 D CB 0.627 41.506 40.800 0.131 0.000 1.087 474 D HN -0.117 nan 8.370 nan 0.000 0.485 475 K N 2.769 123.260 120.400 0.151 0.000 2.520 475 K HA -0.128 4.192 4.320 -0.000 0.000 0.197 475 K C 0.747 177.464 176.600 0.196 0.000 1.044 475 K CA 0.806 57.188 56.287 0.158 0.000 0.938 475 K CB 0.027 32.605 32.500 0.130 0.000 0.767 475 K HN 0.477 nan 8.250 nan 0.000 0.481 476 A N 0.263 123.230 122.820 0.245 0.000 2.564 476 A HA 0.154 4.474 4.320 -0.000 0.000 0.279 476 A C -0.181 177.568 177.584 0.276 0.000 1.232 476 A CA -0.573 51.623 52.037 0.265 0.000 0.950 476 A CB 0.005 19.251 19.000 0.411 0.000 1.138 476 A HN 0.173 nan 8.150 nan 0.000 0.526 477 F N 0.582 120.614 119.950 0.136 0.000 2.410 477 F HA 0.643 5.170 4.527 -0.000 0.000 0.349 477 F C 0.524 176.422 175.800 0.163 0.000 1.117 477 F CA 0.138 58.236 58.000 0.163 0.000 1.104 477 F CB 0.913 40.001 39.000 0.146 0.000 1.122 477 F HN 0.142 nan 8.300 nan 0.000 0.483 478 G N 4.504 112.943 108.800 -0.603 0.000 3.039 478 G HA2 0.428 4.388 3.960 -0.000 0.000 0.202 478 G HA3 0.428 4.388 3.960 -0.000 0.000 0.202 478 G C -2.101 172.511 174.900 -0.480 0.000 1.151 478 G CA -0.627 44.186 45.100 -0.478 0.000 0.836 478 G HN 0.618 nan 8.290 nan 0.000 0.598 479 F N 1.036 120.671 119.950 -0.525 0.000 2.561 479 F HA 0.648 5.175 4.527 -0.000 0.000 0.313 479 F C -1.128 174.311 175.800 -0.603 0.000 1.126 479 F CA -1.088 56.472 58.000 -0.732 0.000 0.918 479 F CB 2.285 40.828 39.000 -0.761 0.000 1.199 479 F HN 0.361 nan 8.300 nan 0.000 0.444 480 N N 4.662 122.556 118.700 -1.343 0.000 2.589 480 N HA 0.409 5.149 4.740 -0.000 0.000 0.232 480 N C 0.436 175.279 175.510 -1.112 0.000 1.015 480 N CA 0.264 52.673 53.050 -1.070 0.000 0.931 480 N CB 1.576 39.310 38.487 -1.255 0.000 1.150 480 N HN 0.754 nan 8.380 nan 0.000 0.512 481 A N 2.756 125.192 122.820 -0.641 0.000 2.070 481 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 481 A C 1.900 179.333 177.584 -0.252 0.000 1.159 481 A CA 1.269 53.135 52.037 -0.285 0.000 0.656 481 A CB -0.420 18.601 19.000 0.036 0.000 0.800 481 A HN 0.707 nan 8.150 nan 0.000 0.453 482 Q N 0.261 119.895 119.800 -0.278 0.000 2.084 482 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 482 Q C 2.008 177.897 176.000 -0.186 0.000 0.978 482 Q CA 2.794 58.486 55.803 -0.186 0.000 0.844 482 Q CB -0.481 28.159 28.738 -0.163 0.000 0.898 482 Q HN 0.681 nan 8.270 nan 0.000 0.426 483 T N -4.353 110.035 114.554 -0.275 0.000 2.971 483 T HA 0.239 4.589 4.350 -0.000 0.000 0.252 483 T C 0.181 174.720 174.700 -0.267 0.000 1.022 483 T CA 0.428 62.401 62.100 -0.212 0.000 0.980 483 T CB 0.086 68.859 68.868 -0.160 0.000 1.044 483 T HN 0.420 nan 8.240 nan 0.000 0.501 484 E N 1.388 121.289 120.200 -0.498 0.000 2.645 484 E HA -0.138 4.212 4.350 -0.000 0.000 0.282 484 E C -0.479 175.788 176.600 -0.555 0.000 1.013 484 E CA 0.611 56.662 56.400 -0.581 0.000 0.842 484 E CB -1.146 28.471 29.700 -0.138 0.000 1.396 484 E HN 0.947 nan 8.360 nan 0.000 0.404 485 E N -0.664 119.106 120.200 -0.718 0.000 2.312 485 E HA 0.489 4.839 4.350 -0.000 0.000 0.267 485 E C -0.729 175.583 176.600 -0.479 0.000 0.894 485 E CA -0.929 55.270 56.400 -0.336 0.000 0.773 485 E CB 1.083 30.765 29.700 -0.030 0.000 1.241 485 E HN 0.079 nan 8.360 nan 0.000 0.432 486 Y N 0.431 120.726 120.300 -0.008 0.000 2.354 486 Y HA 0.643 5.193 4.550 -0.000 0.000 0.322 486 Y C 1.123 177.232 175.900 0.348 0.000 1.253 486 Y CA 0.817 58.934 58.100 0.028 0.000 1.272 486 Y CB 1.972 40.562 38.460 0.217 0.000 1.255 486 Y HN 0.917 nan 8.280 nan 0.000 0.500 487 G N 0.249 109.365 108.800 0.527 0.000 2.455 487 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.223 487 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.223 487 G C -1.838 173.420 174.900 0.597 0.000 1.226 487 G CA -0.861 44.681 45.100 0.736 0.000 0.948 487 G HN 0.455 nan 8.290 nan 0.000 0.478 488 D N 0.927 121.544 120.400 0.361 0.000 2.441 488 D HA 0.328 4.968 4.640 -0.000 0.000 0.221 488 D C 1.564 178.092 176.300 0.381 0.000 1.156 488 D CA -0.584 53.586 54.000 0.283 0.000 0.896 488 D CB 1.243 42.124 40.800 0.135 0.000 1.028 488 D HN 0.238 nan 8.370 nan 0.000 0.509 489 M N 3.650 123.451 119.600 0.334 0.000 2.192 489 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 489 M C 1.009 177.379 176.300 0.117 0.000 1.071 489 M CA 1.462 56.876 55.300 0.189 0.000 1.082 489 M CB -0.345 32.188 32.600 -0.111 0.000 1.373 489 M HN 0.393 nan 8.290 nan 0.000 0.408 490 F N -0.067 119.965 119.950 0.136 0.000 2.084 490 F HA -0.151 4.376 4.527 -0.000 0.000 0.296 490 F C 2.177 178.007 175.800 0.049 0.000 1.111 490 F CA 1.503 59.549 58.000 0.077 0.000 1.224 490 F CB -0.697 38.334 39.000 0.051 0.000 0.991 490 F HN 0.066 nan 8.300 nan 0.000 0.471 491 K N -0.708 119.811 120.400 0.198 0.000 2.147 491 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 491 K C 1.992 178.576 176.600 -0.027 0.000 1.049 491 K CA 1.310 57.604 56.287 0.012 0.000 0.936 491 K CB -0.648 31.773 32.500 -0.131 0.000 0.722 491 K HN 0.217 nan 8.250 nan 0.000 0.446 492 F N 0.507 120.481 119.950 0.042 0.000 2.293 492 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 492 F C 1.763 177.556 175.800 -0.012 0.000 1.086 492 F CA 1.452 59.446 58.000 -0.010 0.000 1.375 492 F CB -0.261 38.704 39.000 -0.058 0.000 1.045 492 F HN 0.313 nan 8.300 nan 0.000 0.516 493 G N -0.380 108.534 108.800 0.190 0.000 2.144 493 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 493 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 493 G C -0.123 174.813 174.900 0.060 0.000 0.988 493 G CA 0.064 45.231 45.100 0.113 0.000 0.659 493 G HN 0.141 nan 8.290 nan 0.000 0.522 494 V N 2.388 122.324 119.914 0.036 0.000 2.258 494 V HA 0.582 4.702 4.120 -0.000 0.000 0.258 494 V C 0.698 176.720 176.094 -0.119 0.000 1.121 494 V CA 0.156 62.424 62.300 -0.054 0.000 0.942 494 V CB -0.059 31.698 31.823 -0.110 0.000 1.170 494 V HN 0.573 nan 8.190 nan 0.000 0.487 495 I N -0.080 120.441 120.570 -0.081 0.000 3.002 495 I HA 0.837 5.007 4.170 -0.000 0.000 0.310 495 I C -0.986 175.097 176.117 -0.057 0.000 1.087 495 I CA -0.726 60.510 61.300 -0.106 0.000 1.017 495 I CB 2.760 40.758 38.000 -0.003 0.000 1.226 495 I HN 0.120 nan 8.210 nan 0.000 0.443 496 D N 2.512 122.882 120.400 -0.050 0.000 2.964 496 D HA 0.368 5.008 4.640 -0.000 0.000 0.234 496 D C -2.801 173.502 176.300 0.004 0.000 1.223 496 D CA -1.014 52.973 54.000 -0.023 0.000 0.889 496 D CB 2.882 43.661 40.800 -0.036 0.000 1.609 496 D HN 0.281 nan 8.370 nan 0.000 0.523 497 P HA 0.046 nan 4.420 nan 0.000 0.260 497 P C 0.400 177.713 177.300 0.021 0.000 1.185 497 P CA 0.054 63.168 63.100 0.024 0.000 0.763 497 P CB 0.582 32.293 31.700 0.018 0.000 0.776 498 A N 4.953 127.793 122.820 0.033 0.000 2.125 498 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 498 A C 2.001 179.599 177.584 0.022 0.000 1.156 498 A CA 1.233 53.288 52.037 0.031 0.000 0.671 498 A CB -0.844 18.183 19.000 0.045 0.000 0.794 498 A HN 0.489 nan 8.150 nan 0.000 0.459 499 K N -0.227 120.184 120.400 0.020 0.000 2.288 499 K HA -0.008 4.312 4.320 -0.000 0.000 0.201 499 K C 1.403 178.010 176.600 0.011 0.000 1.048 499 K CA 1.277 57.573 56.287 0.015 0.000 0.956 499 K CB -0.033 32.475 32.500 0.014 0.000 0.746 499 K HN 0.337 nan 8.250 nan 0.000 0.461 500 V N 0.270 120.189 119.914 0.008 0.000 2.685 500 V HA -0.098 4.022 4.120 -0.000 0.000 0.244 500 V C 2.018 178.113 176.094 0.002 0.000 1.054 500 V CA 0.660 62.962 62.300 0.004 0.000 1.076 500 V CB 0.599 32.423 31.823 0.002 0.000 0.725 500 V HN 0.011 nan 8.190 nan 0.000 0.467 501 V N 0.392 120.307 119.914 0.002 0.000 3.078 501 V HA -0.122 3.998 4.120 -0.000 0.000 0.265 501 V C 2.355 178.452 176.094 0.004 0.000 1.122 501 V CA 1.875 64.174 62.300 -0.001 0.000 1.141 501 V CB -0.729 31.093 31.823 -0.003 0.000 0.735 501 V HN 0.469 nan 8.190 nan 0.000 0.498 502 R N -0.440 120.064 120.500 0.007 0.000 2.123 502 R HA -0.039 4.301 4.340 -0.000 0.000 0.209 502 R C 2.328 178.632 176.300 0.007 0.000 1.078 502 R CA 1.278 57.384 56.100 0.009 0.000 1.028 502 R CB -0.131 30.177 30.300 0.013 0.000 0.939 502 R HN 0.437 nan 8.270 nan 0.000 0.463 503 T N 1.107 115.665 114.554 0.006 0.000 2.777 503 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 503 T C 1.805 176.507 174.700 0.003 0.000 1.040 503 T CA 1.293 63.396 62.100 0.005 0.000 1.141 503 T CB -0.238 68.633 68.868 0.005 0.000 0.868 503 T HN 0.395 nan 8.240 nan 0.000 0.444 504 A N 1.563 124.384 122.820 0.002 0.000 1.883 504 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 504 A C 2.249 179.833 177.584 0.001 0.000 1.186 504 A CA 1.615 53.652 52.037 0.000 0.000 0.624 504 A CB -0.917 18.082 19.000 -0.002 0.000 0.822 504 A HN 0.433 nan 8.150 nan 0.000 0.444 505 L N -0.020 121.204 121.223 0.002 0.000 2.083 505 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 505 L C 2.142 179.015 176.870 0.004 0.000 1.083 505 L CA 2.351 57.192 54.840 0.003 0.000 0.752 505 L CB -0.553 41.509 42.059 0.004 0.000 0.899 505 L HN 0.531 nan 8.230 nan 0.000 0.433 506 E N -0.659 119.544 120.200 0.005 0.000 2.028 506 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 506 E C 1.779 178.381 176.600 0.004 0.000 0.984 506 E CA 1.197 57.600 56.400 0.005 0.000 0.800 506 E CB -0.201 29.502 29.700 0.005 0.000 0.758 506 E HN 0.513 nan 8.360 nan 0.000 0.448 507 D N 0.820 121.222 120.400 0.003 0.000 2.123 507 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 507 D C 1.866 178.168 176.300 0.002 0.000 0.992 507 D CA 1.327 55.328 54.000 0.002 0.000 0.833 507 D CB -0.244 40.557 40.800 0.002 0.000 0.954 507 D HN 0.147 nan 8.370 nan 0.000 0.455 508 A N 1.151 123.973 122.820 0.002 0.000 1.835 508 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 508 A C 2.329 179.915 177.584 0.003 0.000 1.199 508 A CA 2.480 54.518 52.037 0.002 0.000 0.615 508 A CB -0.994 18.007 19.000 0.001 0.000 0.838 508 A HN 0.233 nan 8.150 nan 0.000 0.444 509 A N -0.710 122.113 122.820 0.004 0.000 2.076 509 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 509 A C 2.388 179.975 177.584 0.005 0.000 1.160 509 A CA 2.136 54.175 52.037 0.005 0.000 0.653 509 A CB -0.812 18.192 19.000 0.005 0.000 0.801 509 A HN 0.665 nan 8.150 nan 0.000 0.455 510 S N -0.218 115.485 115.700 0.004 0.000 2.355 510 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 510 S C 1.997 176.599 174.600 0.005 0.000 1.031 510 S CA 2.123 60.326 58.200 0.004 0.000 0.993 510 S CB -0.687 62.515 63.200 0.003 0.000 0.859 510 S HN 0.916 nan 8.310 nan 0.000 0.453 511 V N 0.216 120.133 119.914 0.004 0.000 2.446 511 V HA 0.326 4.446 4.120 -0.000 0.000 0.244 511 V C 2.704 178.802 176.094 0.007 0.000 1.039 511 V CA 1.200 63.503 62.300 0.005 0.000 1.045 511 V CB -1.722 30.104 31.823 0.004 0.000 0.681 511 V HN 0.490 nan 8.190 nan 0.000 0.459 512 A N 1.528 124.352 122.820 0.006 0.000 2.042 512 A HA -0.078 4.242 4.320 -0.000 0.000 0.222 512 A C 2.293 179.882 177.584 0.008 0.000 1.167 512 A CA 2.299 54.340 52.037 0.007 0.000 0.649 512 A CB -1.405 17.599 19.000 0.006 0.000 0.809 512 A HN 0.737 nan 8.150 nan 0.000 0.457 513 G N -0.624 108.181 108.800 0.008 0.000 2.396 513 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.214 513 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.214 513 G C 1.531 176.437 174.900 0.010 0.000 1.166 513 G CA 0.754 45.860 45.100 0.009 0.000 0.793 513 G HN 0.421 nan 8.290 nan 0.000 0.533 514 L N 0.042 121.270 121.223 0.010 0.000 1.994 514 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 514 L C 2.944 179.822 176.870 0.014 0.000 1.071 514 L CA 0.727 55.574 54.840 0.011 0.000 0.745 514 L CB -0.537 41.528 42.059 0.009 0.000 0.892 514 L HN 0.171 nan 8.230 nan 0.000 0.431 515 L N -0.233 120.998 121.223 0.014 0.000 1.989 515 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 515 L C 2.552 179.433 176.870 0.018 0.000 1.071 515 L CA 1.575 56.425 54.840 0.017 0.000 0.749 515 L CB -0.486 41.582 42.059 0.015 0.000 0.890 515 L HN 0.239 nan 8.230 nan 0.000 0.431 516 I N -0.071 120.508 120.570 0.016 0.000 2.399 516 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 516 I C 1.679 177.807 176.117 0.018 0.000 1.146 516 I CA 1.741 63.051 61.300 0.016 0.000 1.412 516 I CB -0.359 37.649 38.000 0.013 0.000 1.076 516 I HN 0.442 nan 8.210 nan 0.000 0.432 517 T N -3.424 111.142 114.554 0.019 0.000 3.258 517 T HA 0.182 4.532 4.350 -0.000 0.000 0.263 517 T C 0.391 175.106 174.700 0.026 0.000 0.983 517 T CA -0.355 61.758 62.100 0.021 0.000 0.907 517 T CB -0.254 68.625 68.868 0.018 0.000 1.096 517 T HN -0.095 nan 8.240 nan 0.000 0.556 518 T N 2.138 116.709 114.554 0.029 0.000 2.767 518 T HA 0.343 4.693 4.350 -0.000 0.000 0.288 518 T C 0.563 175.289 174.700 0.045 0.000 0.963 518 T CA -0.552 61.568 62.100 0.034 0.000 1.019 518 T CB 1.617 70.503 68.868 0.030 0.000 0.923 518 T HN 0.118 nan 8.240 nan 0.000 0.468 519 E N 1.068 121.303 120.200 0.059 0.000 2.413 519 E HA 0.362 4.712 4.350 -0.000 0.000 0.203 519 E C 0.230 176.899 176.600 0.115 0.000 0.957 519 E CA 0.101 56.555 56.400 0.091 0.000 0.950 519 E CB 0.978 30.742 29.700 0.107 0.000 0.957 519 E HN 0.713 nan 8.360 nan 0.000 0.497 520 A N 0.656 123.509 122.820 0.054 0.000 2.574 520 A HA 0.734 5.054 4.320 -0.000 0.000 0.297 520 A C -0.984 176.563 177.584 -0.062 0.000 1.062 520 A CA -0.617 51.383 52.037 -0.062 0.000 0.686 520 A CB 1.210 20.155 19.000 -0.092 0.000 1.285 520 A HN 0.010 nan 8.150 nan 0.000 0.403 521 M N 1.692 121.246 119.600 -0.076 0.000 2.464 521 M HA 0.587 5.067 4.480 -0.000 0.000 0.308 521 M C -1.210 175.126 176.300 0.060 0.000 1.127 521 M CA -0.181 55.153 55.300 0.057 0.000 0.913 521 M CB 2.205 34.963 32.600 0.263 0.000 1.689 521 M HN 0.526 nan 8.290 nan 0.000 0.445 522 I N 2.053 122.614 120.570 -0.015 0.000 2.439 522 I HA 0.665 4.835 4.170 -0.000 0.000 0.283 522 I C -0.517 175.514 176.117 -0.144 0.000 1.023 522 I CA -0.442 60.834 61.300 -0.040 0.000 1.100 522 I CB 1.617 39.590 38.000 -0.046 0.000 1.238 522 I HN 0.800 nan 8.210 nan 0.000 0.445 523 A N 4.815 127.507 122.820 -0.213 0.000 2.384 523 A HA 0.701 5.021 4.320 -0.000 0.000 0.312 523 A C -0.554 176.941 177.584 -0.149 0.000 1.113 523 A CA -0.600 51.227 52.037 -0.350 0.000 0.779 523 A CB 1.358 19.827 19.000 -0.885 0.000 1.307 523 A HN 0.649 nan 8.150 nan 0.000 0.436 524 E N 0.893 121.019 120.200 -0.124 0.000 2.390 524 E HA 0.223 4.573 4.350 -0.000 0.000 0.261 524 E C -0.251 176.333 176.600 -0.027 0.000 1.076 524 E CA -0.079 56.287 56.400 -0.056 0.000 0.905 524 E CB 0.543 30.213 29.700 -0.050 0.000 0.984 524 E HN 0.375 nan 8.360 nan 0.000 0.427 525 K N 3.592 123.993 120.400 0.001 0.000 2.218 525 K HA 0.262 4.582 4.320 -0.000 0.000 0.276 525 K C -1.865 174.743 176.600 0.012 0.000 1.022 525 K CA -1.471 54.829 56.287 0.021 0.000 0.946 525 K CB 0.526 33.042 32.500 0.026 0.000 1.000 525 K HN 0.563 nan 8.250 nan 0.000 0.468 526 P HA 0.000 nan 4.420 nan 0.000 0.216 526 P CA 0.000 63.108 63.100 0.014 0.000 0.800 526 P CB 0.000 31.713 31.700 0.021 0.000 0.726