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 3klv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLIVDTRDVE ERVHVMRKTK LAPTVAHGVF NPEFGPAALS NKDPRLNEGV DATA SEQUENCE VLDEVIFSKH KSDTKMSAED KALFRRCAAD YASRLHSVLG TANAPLSIYE DATA SEQUENCE AIKGVDGLDA MEPDTAPGLP WALQGKRRGA LIDFENGTVG PEVEAALKLM DATA SEQUENCE EKREYKFACQ TFLKDEIRPM EKVRAGKTRI VDVLPVEHIL YTRMMIGRFC DATA SEQUENCE AQMHSNNGPQ IGSAVGCNPD VDWQRFGTHF AQYRNVWDVD YSAFDANHCS DATA SEQUENCE DAMNIMFEEV FRTEFGFHPN AEWILKTLVN TEHAYENKRI TVEGGIPSGC DATA SEQUENCE SATSIINTIL NNIYVLYALR RHYEGVELDT YTMISYGDDI VVASDYDLDF DATA SEQUENCE EALKPHFKSL GQTITPADKS DKGFVLGHSI TDVTFLKRHF HMDYGTGFYK DATA SEQUENCE PVMASKTLEA ILSFARRGTI QEKLISVAGL AVHSGPDEYR RLFEPFQGLF DATA SEQUENCE EIPSYRSLYL RWVNAVCGDA AALEHH 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.954 174.900 0.090 0.000 0.946 1 G CA 0.000 45.197 45.100 0.162 0.000 0.502 2 L N 1.529 122.752 121.223 -0.001 0.000 2.260 2 L HA 0.608 4.942 4.340 -0.010 0.000 0.289 2 L C 0.142 176.956 176.870 -0.095 0.000 1.057 2 L CA -0.708 54.113 54.840 -0.031 0.000 0.811 2 L CB 0.242 42.282 42.059 -0.030 0.000 1.184 2 L HN 0.366 nan 8.230 nan 0.000 0.429 3 I N 6.607 127.112 120.570 -0.107 0.000 2.421 3 I HA 0.034 4.197 4.170 -0.010 0.000 0.291 3 I C 1.196 177.247 176.117 -0.109 0.000 1.089 3 I CA -0.178 61.027 61.300 -0.160 0.000 1.354 3 I CB 0.826 38.729 38.000 -0.162 0.000 1.413 3 I HN 0.672 nan 8.210 nan 0.000 0.513 4 V N 1.168 121.017 119.914 -0.109 0.000 3.125 4 V HA 0.222 4.336 4.120 -0.010 0.000 0.249 4 V C 0.404 176.448 176.094 -0.083 0.000 1.113 4 V CA 0.692 62.943 62.300 -0.082 0.000 1.106 4 V CB -0.002 31.778 31.823 -0.072 0.000 0.768 4 V HN 0.695 nan 8.190 nan 0.000 0.468 5 D N -0.733 119.606 120.400 -0.102 0.000 2.732 5 D HA 0.565 5.199 4.640 -0.010 0.000 0.229 5 D C -0.981 175.248 176.300 -0.119 0.000 1.152 5 D CA -0.106 53.836 54.000 -0.096 0.000 0.854 5 D CB 2.415 43.163 40.800 -0.087 0.000 1.590 5 D HN 0.096 nan 8.370 nan 0.000 0.468 6 T N 1.723 116.215 114.554 -0.103 0.000 3.428 6 T HA 0.561 4.905 4.350 -0.010 0.000 0.301 6 T C 0.204 174.854 174.700 -0.084 0.000 1.323 6 T CA -0.551 61.481 62.100 -0.115 0.000 1.647 6 T CB 0.288 69.088 68.868 -0.113 0.000 0.871 6 T HN 0.503 nan 8.240 nan 0.000 0.627 7 R N 0.737 121.189 120.500 -0.079 0.000 2.532 7 R HA 0.719 5.053 4.340 -0.010 0.000 0.272 7 R C -0.698 175.570 176.300 -0.053 0.000 1.032 7 R CA -0.645 55.419 56.100 -0.061 0.000 1.089 7 R CB 0.066 30.330 30.300 -0.060 0.000 1.098 7 R HN 0.357 nan 8.270 nan 0.000 0.526 8 D N 0.727 121.102 120.400 -0.042 0.000 2.425 8 D HA 0.382 5.015 4.640 -0.010 0.000 0.240 8 D C -0.957 175.321 176.300 -0.036 0.000 1.080 8 D CA -0.315 53.664 54.000 -0.035 0.000 0.836 8 D CB 1.754 42.538 40.800 -0.027 0.000 1.125 8 D HN 0.335 nan 8.370 nan 0.000 0.525 9 V N 2.698 122.588 119.914 -0.040 0.000 2.834 9 V HA 0.195 4.309 4.120 -0.010 0.000 0.313 9 V C 1.522 177.593 176.094 -0.038 0.000 1.060 9 V CA -0.280 61.996 62.300 -0.040 0.000 0.989 9 V CB 1.817 33.612 31.823 -0.046 0.000 1.041 9 V HN 0.604 nan 8.190 nan 0.000 0.459 10 E N 2.534 122.714 120.200 -0.033 0.000 2.028 10 E HA -0.091 4.253 4.350 -0.010 0.000 0.191 10 E C 0.376 176.958 176.600 -0.030 0.000 0.988 10 E CA 0.810 57.194 56.400 -0.028 0.000 0.799 10 E CB -0.059 29.628 29.700 -0.022 0.000 0.755 10 E HN 0.775 nan 8.360 nan 0.000 0.447 11 E N 1.214 121.396 120.200 -0.031 0.000 2.366 11 E HA 0.191 4.535 4.350 -0.010 0.000 0.266 11 E C -0.430 176.142 176.600 -0.047 0.000 1.051 11 E CA -0.303 56.081 56.400 -0.028 0.000 0.884 11 E CB 1.186 30.874 29.700 -0.020 0.000 1.006 11 E HN 0.083 nan 8.360 nan 0.000 0.417 12 R N 1.711 122.181 120.500 -0.049 0.000 2.562 12 R HA 0.365 4.699 4.340 -0.010 0.000 0.298 12 R C -1.440 174.798 176.300 -0.104 0.000 0.961 12 R CA -0.605 55.427 56.100 -0.114 0.000 0.881 12 R CB 1.307 31.503 30.300 -0.173 0.000 1.159 12 R HN 0.257 nan 8.270 nan 0.000 0.450 13 V N 4.221 124.037 119.914 -0.164 0.000 2.370 13 V HA 0.250 4.364 4.120 -0.010 0.000 0.279 13 V C -0.383 175.571 176.094 -0.234 0.000 1.029 13 V CA -0.768 61.452 62.300 -0.134 0.000 0.870 13 V CB 1.024 32.761 31.823 -0.144 0.000 0.984 13 V HN 0.781 nan 8.190 nan 0.000 0.451 14 H N 2.648 121.639 119.070 -0.131 0.000 2.582 14 H HA 0.436 4.987 4.556 -0.009 0.000 0.345 14 H C 0.773 176.025 175.328 -0.127 0.000 1.104 14 H CA 0.385 56.364 56.048 -0.116 0.000 1.390 14 H CB 1.726 31.467 29.762 -0.036 0.000 1.461 14 H HN 0.502 nan 8.280 nan 0.000 0.551 15 V N -1.025 118.871 119.914 -0.031 0.000 3.219 15 V HA 0.112 4.226 4.120 -0.010 0.000 0.214 15 V C 0.651 176.805 176.094 0.101 0.000 1.433 15 V CA -0.432 61.888 62.300 0.033 0.000 1.301 15 V CB 0.158 31.955 31.823 -0.044 0.000 1.160 15 V HN 0.455 nan 8.190 nan 0.000 0.505 16 M N 4.691 124.320 119.600 0.047 0.000 3.109 16 M HA 0.225 4.698 4.480 -0.010 0.000 0.305 16 M C 0.371 176.725 176.300 0.090 0.000 1.727 16 M CA 1.108 56.451 55.300 0.071 0.000 1.558 16 M CB -1.626 31.000 32.600 0.043 0.000 1.757 16 M HN 0.687 nan 8.290 nan 0.000 0.478 17 R N 0.786 121.342 120.500 0.093 0.000 2.923 17 R HA 0.786 5.120 4.340 -0.010 0.000 0.252 17 R C -0.518 175.816 176.300 0.058 0.000 1.130 17 R CA -1.221 54.927 56.100 0.079 0.000 1.043 17 R CB 1.367 31.720 30.300 0.089 0.000 1.205 17 R HN 0.065 nan 8.270 nan 0.000 0.495 18 K N 0.412 120.839 120.400 0.045 0.000 2.168 18 K HA 0.115 4.429 4.320 -0.010 0.000 0.258 18 K C -0.497 176.121 176.600 0.029 0.000 1.010 18 K CA -0.025 56.282 56.287 0.033 0.000 0.929 18 K CB 1.361 33.877 32.500 0.028 0.000 0.998 18 K HN 0.590 nan 8.250 nan 0.000 0.479 19 T N 1.914 116.479 114.554 0.019 0.000 2.907 19 T HA 0.136 4.479 4.350 -0.010 0.000 0.298 19 T C 0.607 175.315 174.700 0.014 0.000 1.017 19 T CA -0.131 61.974 62.100 0.009 0.000 1.118 19 T CB 0.342 69.203 68.868 -0.011 0.000 0.948 19 T HN 0.525 nan 8.240 nan 0.000 0.531 20 K N 3.276 123.683 120.400 0.012 0.000 2.426 20 K HA 0.209 4.523 4.320 -0.010 0.000 0.193 20 K C 0.385 177.001 176.600 0.027 0.000 1.028 20 K CA 0.133 56.429 56.287 0.017 0.000 1.047 20 K CB 0.149 32.654 32.500 0.009 0.000 0.821 20 K HN 0.529 nan 8.250 nan 0.000 0.513 21 L N 1.638 122.875 121.223 0.024 0.000 2.367 21 L HA 0.184 4.518 4.340 -0.010 0.000 0.275 21 L C -0.017 176.922 176.870 0.114 0.000 1.129 21 L CA -0.516 54.359 54.840 0.058 0.000 0.839 21 L CB 1.006 43.066 42.059 0.002 0.000 1.133 21 L HN 0.002 nan 8.230 nan 0.000 0.453 22 A N 5.598 128.519 122.820 0.169 0.000 2.435 22 A HA 0.815 5.129 4.320 -0.010 0.000 0.304 22 A C -2.657 175.031 177.584 0.173 0.000 1.064 22 A CA -1.727 50.408 52.037 0.163 0.000 0.727 22 A CB 1.531 20.581 19.000 0.084 0.000 1.284 22 A HN 0.397 nan 8.150 nan 0.000 0.415 23 P HA 0.249 nan 4.420 nan 0.000 0.271 23 P C 0.262 177.481 177.300 -0.135 0.000 1.220 23 P CA 0.291 63.212 63.100 -0.298 0.000 0.768 23 P CB 0.842 32.276 31.700 -0.443 0.000 0.848 24 T N -1.054 113.426 114.554 -0.124 0.000 2.897 24 T HA 0.160 4.503 4.350 -0.010 0.000 0.278 24 T C 1.169 175.843 174.700 -0.044 0.000 0.981 24 T CA -0.605 61.499 62.100 0.007 0.000 0.973 24 T CB 0.606 69.562 68.868 0.147 0.000 1.092 24 T HN 0.110 nan 8.240 nan 0.000 0.543 25 V N 1.194 121.062 119.914 -0.077 0.000 2.453 25 V HA -0.145 3.968 4.120 -0.010 0.000 0.252 25 V C 2.790 178.703 176.094 -0.302 0.000 1.068 25 V CA 2.754 64.937 62.300 -0.195 0.000 1.070 25 V CB -1.529 30.139 31.823 -0.258 0.000 0.664 25 V HN 1.056 nan 8.190 nan 0.000 0.461 26 A N -0.842 121.761 122.820 -0.361 0.000 1.940 26 A HA -0.312 4.002 4.320 -0.010 0.000 0.219 26 A C 2.210 179.747 177.584 -0.078 0.000 1.176 26 A CA 1.993 53.887 52.037 -0.239 0.000 0.631 26 A CB -1.094 18.034 19.000 0.214 0.000 0.814 26 A HN 0.853 nan 8.150 nan 0.000 0.446 27 H N -0.201 118.773 119.070 -0.158 0.000 2.265 27 H HA -0.174 4.376 4.556 -0.010 0.000 0.295 27 H C 2.334 177.584 175.328 -0.129 0.000 1.084 27 H CA 2.164 58.101 56.048 -0.186 0.000 1.261 27 H CB -0.612 28.930 29.762 -0.368 0.000 1.360 27 H HN 0.404 nan 8.280 nan 0.000 0.487 28 G N 0.019 108.750 108.800 -0.114 0.000 2.475 28 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.220 28 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.220 28 G C 1.872 176.636 174.900 -0.226 0.000 1.125 28 G CA 1.229 46.239 45.100 -0.150 0.000 0.755 28 G HN 0.388 nan 8.290 nan 0.000 0.565 29 V N -0.322 119.405 119.914 -0.312 0.000 2.331 29 V HA 0.085 4.199 4.120 -0.010 0.000 0.242 29 V C 2.343 178.200 176.094 -0.395 0.000 1.034 29 V CA 1.117 63.161 62.300 -0.427 0.000 1.027 29 V CB -0.545 30.863 31.823 -0.692 0.000 0.667 29 V HN 0.267 nan 8.190 nan 0.000 0.457 30 F N 0.248 120.105 119.950 -0.155 0.000 2.270 30 F HA 0.153 4.673 4.527 -0.010 0.000 0.295 30 F C 1.336 177.061 175.800 -0.125 0.000 1.087 30 F CA 0.412 58.341 58.000 -0.119 0.000 1.365 30 F CB -0.996 37.945 39.000 -0.098 0.000 1.056 30 F HN 0.215 nan 8.300 nan 0.000 0.506 31 N N -0.280 118.380 118.700 -0.067 0.000 2.727 31 N HA -0.139 4.595 4.740 -0.010 0.000 0.251 31 N C -2.653 172.864 175.510 0.012 0.000 1.040 31 N CA 0.045 53.007 53.050 -0.146 0.000 0.712 31 N CB -1.218 37.214 38.487 -0.092 0.000 0.912 31 N HN 0.150 nan 8.380 nan 0.000 0.545 32 P HA 0.016 nan 4.420 nan 0.000 0.272 32 P C -0.009 177.466 177.300 0.291 0.000 1.223 32 P CA 0.214 63.490 63.100 0.294 0.000 0.784 32 P CB 0.553 32.506 31.700 0.421 0.000 0.923 33 E N 2.375 122.700 120.200 0.209 0.000 2.452 33 E HA 0.165 4.509 4.350 -0.010 0.000 0.293 33 E C -0.978 175.394 176.600 -0.381 0.000 1.535 33 E CA -0.103 56.245 56.400 -0.088 0.000 1.816 33 E CB -0.896 28.672 29.700 -0.219 0.000 1.494 33 E HN 0.297 nan 8.360 nan 0.000 0.464 34 F N -0.543 119.497 119.950 0.150 0.000 2.643 34 F HA 0.737 5.258 4.527 -0.010 0.000 0.314 34 F C 0.583 176.461 175.800 0.130 0.000 1.096 34 F CA -0.567 57.506 58.000 0.123 0.000 0.953 34 F CB 2.468 41.554 39.000 0.142 0.000 1.345 34 F HN 0.144 nan 8.300 nan 0.000 0.468 35 G N 0.617 109.440 108.800 0.039 0.000 2.523 35 G HA2 0.566 4.520 3.960 -0.010 0.000 0.291 35 G HA3 0.566 4.520 3.960 -0.010 0.000 0.291 35 G C -3.460 171.172 174.900 -0.447 0.000 1.450 35 G CA -1.400 43.453 45.100 -0.413 0.000 0.790 35 G HN 0.223 nan 8.290 nan 0.000 0.496 36 P HA 0.367 nan 4.420 nan 0.000 0.267 36 P C 0.355 177.559 177.300 -0.159 0.000 1.200 36 P CA 0.253 63.166 63.100 -0.310 0.000 0.772 36 P CB 0.680 32.232 31.700 -0.246 0.000 0.855 37 A N 2.627 125.388 122.820 -0.099 0.000 2.406 37 A HA 0.463 4.777 4.320 -0.010 0.000 0.243 37 A C 0.420 177.978 177.584 -0.043 0.000 1.082 37 A CA 0.022 52.025 52.037 -0.058 0.000 0.786 37 A CB -0.390 18.589 19.000 -0.035 0.000 1.029 37 A HN 0.583 nan 8.150 nan 0.000 0.495 38 A N 0.888 123.689 122.820 -0.032 0.000 2.454 38 A HA 0.494 4.807 4.320 -0.010 0.000 0.260 38 A C 0.549 178.132 177.584 -0.002 0.000 1.106 38 A CA -0.144 51.882 52.037 -0.018 0.000 0.780 38 A CB -0.249 18.740 19.000 -0.018 0.000 1.044 38 A HN 0.871 nan 8.150 nan 0.000 0.498 39 L N 1.938 123.168 121.223 0.012 0.000 2.817 39 L HA 0.204 4.538 4.340 -0.010 0.000 0.248 39 L C 0.973 177.872 176.870 0.048 0.000 1.133 39 L CA 0.318 55.180 54.840 0.037 0.000 0.935 39 L CB 0.347 42.431 42.059 0.043 0.000 1.266 39 L HN 0.686 nan 8.230 nan 0.000 0.535 40 S N -1.033 114.688 115.700 0.034 0.000 2.634 40 S HA 0.381 4.845 4.470 -0.010 0.000 0.296 40 S C 0.414 175.032 174.600 0.031 0.000 1.104 40 S CA -0.661 57.562 58.200 0.038 0.000 0.920 40 S CB 1.384 64.604 63.200 0.033 0.000 1.111 40 S HN 0.074 nan 8.310 nan 0.000 0.493 41 N N 1.651 120.372 118.700 0.035 0.000 2.376 41 N HA 0.044 4.778 4.740 -0.010 0.000 0.177 41 N C 1.294 176.816 175.510 0.020 0.000 1.024 41 N CA 0.939 54.006 53.050 0.028 0.000 0.893 41 N CB -0.331 38.177 38.487 0.035 0.000 0.980 41 N HN 0.732 nan 8.380 nan 0.000 0.439 42 K N 0.949 121.362 120.400 0.022 0.000 2.476 42 K HA 0.037 4.351 4.320 -0.010 0.000 0.196 42 K C 0.229 176.838 176.600 0.016 0.000 1.025 42 K CA -0.050 56.248 56.287 0.018 0.000 1.138 42 K CB -0.503 32.009 32.500 0.019 0.000 0.860 42 K HN 0.025 nan 8.250 nan 0.000 0.515 43 D N 1.551 121.959 120.400 0.014 0.000 2.434 43 D HA 0.024 4.658 4.640 -0.010 0.000 0.252 43 D C -1.225 175.081 176.300 0.009 0.000 1.185 43 D CA -2.073 51.933 54.000 0.011 0.000 0.886 43 D CB 1.693 42.497 40.800 0.006 0.000 1.148 43 D HN 0.143 nan 8.370 nan 0.000 0.483 44 P HA -0.040 nan 4.420 nan 0.000 0.233 44 P C 0.689 177.994 177.300 0.010 0.000 1.167 44 P CA 0.542 63.648 63.100 0.011 0.000 0.770 44 P CB 0.357 32.066 31.700 0.014 0.000 0.837 45 R N -0.937 119.567 120.500 0.008 0.000 2.297 45 R HA 0.230 4.564 4.340 -0.010 0.000 0.197 45 R C 1.028 177.327 176.300 -0.001 0.000 0.943 45 R CA -0.169 55.935 56.100 0.006 0.000 1.038 45 R CB -0.227 30.076 30.300 0.006 0.000 0.957 45 R HN 0.238 nan 8.270 nan 0.000 0.484 46 L N 2.075 123.297 121.223 -0.002 0.000 2.397 46 L HA 0.078 4.412 4.340 -0.010 0.000 0.271 46 L C -0.102 176.765 176.870 -0.005 0.000 1.148 46 L CA -0.481 54.356 54.840 -0.006 0.000 0.825 46 L CB 0.553 42.609 42.059 -0.005 0.000 1.117 46 L HN 0.078 nan 8.230 nan 0.000 0.456 47 N N 2.953 121.647 118.700 -0.009 0.000 2.447 47 N HA -0.012 4.722 4.740 -0.010 0.000 0.263 47 N C -0.038 175.469 175.510 -0.005 0.000 1.226 47 N CA -0.083 52.962 53.050 -0.008 0.000 0.906 47 N CB 0.187 38.667 38.487 -0.012 0.000 1.060 47 N HN 0.398 nan 8.380 nan 0.000 0.468 48 E N 0.738 120.936 120.200 -0.003 0.000 2.680 48 E HA -0.120 4.223 4.350 -0.010 0.000 0.278 48 E C 0.796 177.394 176.600 -0.002 0.000 1.018 48 E CA 0.825 57.225 56.400 -0.001 0.000 0.991 48 E CB 0.092 29.792 29.700 -0.001 0.000 1.006 48 E HN 0.787 nan 8.360 nan 0.000 0.464 49 G N 1.637 110.437 108.800 -0.000 0.000 2.441 49 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.298 49 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.298 49 G C -0.065 174.833 174.900 -0.003 0.000 0.949 49 G CA 0.612 45.712 45.100 -0.000 0.000 1.072 49 G HN 0.253 nan 8.290 nan 0.000 0.512 50 V N 0.746 120.657 119.914 -0.004 0.000 2.325 50 V HA 0.296 4.410 4.120 -0.010 0.000 0.280 50 V C 0.523 176.613 176.094 -0.008 0.000 1.016 50 V CA -0.843 61.452 62.300 -0.009 0.000 0.818 50 V CB 1.856 33.671 31.823 -0.013 0.000 1.019 50 V HN 0.240 nan 8.190 nan 0.000 0.434 51 V N 6.398 126.308 119.914 -0.006 0.000 2.415 51 V HA 0.055 4.169 4.120 -0.010 0.000 0.267 51 V C 1.266 177.349 176.094 -0.017 0.000 1.042 51 V CA 0.053 62.352 62.300 -0.001 0.000 1.000 51 V CB 0.917 32.745 31.823 0.009 0.000 1.015 51 V HN 0.787 nan 8.190 nan 0.000 0.478 52 L N 5.554 126.767 121.223 -0.016 0.000 1.955 52 L HA -0.157 4.177 4.340 -0.010 0.000 0.213 52 L C 2.331 179.142 176.870 -0.098 0.000 1.072 52 L CA 2.289 57.102 54.840 -0.044 0.000 0.755 52 L CB -0.682 41.368 42.059 -0.014 0.000 0.888 52 L HN 0.840 nan 8.230 nan 0.000 0.432 53 D N -1.484 118.878 120.400 -0.063 0.000 2.311 53 D HA -0.211 4.423 4.640 -0.010 0.000 0.212 53 D C 1.633 177.841 176.300 -0.152 0.000 0.972 53 D CA 0.976 54.880 54.000 -0.160 0.000 0.887 53 D CB -0.389 40.448 40.800 0.062 0.000 0.915 53 D HN 0.481 nan 8.370 nan 0.000 0.497 54 E N 0.365 120.535 120.200 -0.050 0.000 2.170 54 E HA 0.003 4.347 4.350 -0.010 0.000 0.191 54 E C 2.340 178.909 176.600 -0.052 0.000 0.981 54 E CA 0.157 56.562 56.400 0.009 0.000 0.830 54 E CB 0.063 29.777 29.700 0.023 0.000 0.775 54 E HN 0.219 nan 8.360 nan 0.000 0.470 55 V N 1.461 121.309 119.914 -0.110 0.000 3.217 55 V HA -0.083 4.030 4.120 -0.010 0.000 0.264 55 V C 2.125 178.095 176.094 -0.206 0.000 1.135 55 V CA 0.743 62.972 62.300 -0.119 0.000 1.142 55 V CB -0.293 31.472 31.823 -0.097 0.000 0.754 55 V HN 0.201 nan 8.190 nan 0.000 0.484 56 I N -1.008 119.331 120.570 -0.385 0.000 2.617 56 I HA -0.067 4.097 4.170 -0.010 0.000 0.256 56 I C 1.454 177.194 176.117 -0.628 0.000 1.167 56 I CA 1.584 62.525 61.300 -0.599 0.000 1.469 56 I CB 0.024 37.454 38.000 -0.951 0.000 1.098 56 I HN 0.308 nan 8.210 nan 0.000 0.436 57 F N -0.448 119.438 119.950 -0.106 0.000 2.653 57 F HA 0.078 4.600 4.527 -0.009 0.000 0.304 57 F C 2.222 178.001 175.800 -0.036 0.000 1.092 57 F CA -0.198 57.788 58.000 -0.023 0.000 1.279 57 F CB -0.014 38.991 39.000 0.008 0.000 1.044 57 F HN -0.032 nan 8.300 nan 0.000 0.564 58 S N 0.295 116.006 115.700 0.019 0.000 2.555 58 S HA -0.145 4.319 4.470 -0.010 0.000 0.230 58 S C 1.761 176.331 174.600 -0.050 0.000 0.978 58 S CA 0.444 58.644 58.200 -0.001 0.000 0.934 58 S CB -0.517 62.666 63.200 -0.029 0.000 0.766 58 S HN 0.602 nan 8.310 nan 0.000 0.533 59 K N 0.584 120.899 120.400 -0.142 0.000 2.305 59 K HA 0.010 4.323 4.320 -0.010 0.000 0.199 59 K C 0.138 176.600 176.600 -0.229 0.000 1.047 59 K CA 0.512 56.671 56.287 -0.213 0.000 0.976 59 K CB -0.423 31.896 32.500 -0.300 0.000 0.765 59 K HN 0.411 nan 8.250 nan 0.000 0.474 60 H N 2.854 121.926 119.070 0.003 0.000 3.118 60 H HA 0.095 4.645 4.556 -0.011 0.000 0.266 60 H C 0.329 175.648 175.328 -0.015 0.000 1.465 60 H CA 0.254 56.295 56.048 -0.013 0.000 1.460 60 H CB 0.694 30.445 29.762 -0.020 0.000 1.661 60 H HN 0.422 nan 8.280 nan 0.000 0.516 61 K N 0.289 120.725 120.400 0.060 0.000 2.360 61 K HA 0.228 4.542 4.320 -0.010 0.000 0.196 61 K C -0.415 176.197 176.600 0.021 0.000 1.049 61 K CA -0.216 56.089 56.287 0.030 0.000 1.049 61 K CB 0.911 33.415 32.500 0.006 0.000 0.881 61 K HN 0.213 nan 8.250 nan 0.000 0.542 62 S N 0.728 116.443 115.700 0.025 0.000 2.785 62 S HA -0.035 4.429 4.470 -0.010 0.000 0.286 62 S C -2.122 172.479 174.600 0.001 0.000 0.918 62 S CA -1.064 57.139 58.200 0.006 0.000 0.866 62 S CB 1.006 64.204 63.200 -0.005 0.000 1.087 62 S HN 0.270 nan 8.310 nan 0.000 0.472 63 D N 2.565 122.959 120.400 -0.009 0.000 2.557 63 D HA 0.330 4.964 4.640 -0.010 0.000 0.236 63 D C 0.388 176.668 176.300 -0.033 0.000 1.154 63 D CA 0.066 54.055 54.000 -0.018 0.000 0.985 63 D CB 0.392 41.181 40.800 -0.019 0.000 1.010 63 D HN 0.569 nan 8.370 nan 0.000 0.516 64 T N 2.432 116.962 114.554 -0.040 0.000 2.891 64 T HA -0.046 4.298 4.350 -0.010 0.000 0.296 64 T C 0.194 174.858 174.700 -0.059 0.000 1.025 64 T CA 0.019 62.091 62.100 -0.047 0.000 1.149 64 T CB 0.224 69.060 68.868 -0.054 0.000 1.007 64 T HN 0.079 nan 8.240 nan 0.000 0.528 65 K N 4.997 125.368 120.400 -0.048 0.000 2.156 65 K HA 0.447 4.761 4.320 -0.010 0.000 0.271 65 K C 0.069 176.639 176.600 -0.050 0.000 0.995 65 K CA -0.421 55.835 56.287 -0.050 0.000 0.890 65 K CB 1.599 34.078 32.500 -0.034 0.000 1.073 65 K HN 0.714 nan 8.250 nan 0.000 0.454 66 M N 1.075 120.638 119.600 -0.061 0.000 2.363 66 M HA 0.195 4.669 4.480 -0.010 0.000 0.343 66 M C 0.662 176.954 176.300 -0.014 0.000 1.165 66 M CA -0.586 54.688 55.300 -0.043 0.000 1.046 66 M CB 1.756 34.306 32.600 -0.085 0.000 1.648 66 M HN 0.679 nan 8.290 nan 0.000 0.452 67 S N 1.631 117.338 115.700 0.011 0.000 2.606 67 S HA 0.321 4.785 4.470 -0.010 0.000 0.257 67 S C 1.116 175.733 174.600 0.028 0.000 1.327 67 S CA -0.149 58.062 58.200 0.018 0.000 0.984 67 S CB 0.762 63.977 63.200 0.025 0.000 0.941 67 S HN 0.775 nan 8.310 nan 0.000 0.576 68 A N 0.436 123.273 122.820 0.027 0.000 1.930 68 A HA -0.021 4.293 4.320 -0.010 0.000 0.217 68 A C 2.073 179.688 177.584 0.051 0.000 1.175 68 A CA 1.479 53.536 52.037 0.034 0.000 0.627 68 A CB -1.015 18.001 19.000 0.026 0.000 0.815 68 A HN 0.931 nan 8.150 nan 0.000 0.443 69 E N -0.096 120.135 120.200 0.051 0.000 2.107 69 E HA -0.130 4.213 4.350 -0.010 0.000 0.191 69 E C 1.289 177.948 176.600 0.098 0.000 0.982 69 E CA 1.110 57.546 56.400 0.059 0.000 0.809 69 E CB -0.091 29.631 29.700 0.038 0.000 0.756 69 E HN 0.495 nan 8.360 nan 0.000 0.459 70 D N 0.628 121.103 120.400 0.125 0.000 2.149 70 D HA -0.084 4.549 4.640 -0.010 0.000 0.201 70 D C 1.588 178.049 176.300 0.269 0.000 0.972 70 D CA 0.896 55.042 54.000 0.243 0.000 0.835 70 D CB -0.000 40.954 40.800 0.257 0.000 0.966 70 D HN 0.093 nan 8.370 nan 0.000 0.476 71 K N 0.796 121.282 120.400 0.144 0.000 2.026 71 K HA -0.031 4.282 4.320 -0.010 0.000 0.208 71 K C 2.131 178.838 176.600 0.177 0.000 1.048 71 K CA 1.215 57.574 56.287 0.120 0.000 0.929 71 K CB -0.093 32.435 32.500 0.048 0.000 0.713 71 K HN 0.015 nan 8.250 nan 0.000 0.439 72 A N 1.463 124.366 122.820 0.138 0.000 1.969 72 A HA -0.128 4.186 4.320 -0.010 0.000 0.218 72 A C 2.097 179.770 177.584 0.149 0.000 1.169 72 A CA 0.998 53.110 52.037 0.124 0.000 0.635 72 A CB -0.411 18.639 19.000 0.084 0.000 0.810 72 A HN 0.225 nan 8.150 nan 0.000 0.445 73 L N -1.546 119.788 121.223 0.185 0.000 2.005 73 L HA -0.033 4.301 4.340 -0.010 0.000 0.207 73 L C 2.174 179.218 176.870 0.290 0.000 1.072 73 L CA 2.230 57.189 54.840 0.198 0.000 0.744 73 L CB -0.937 41.233 42.059 0.184 0.000 0.895 73 L HN 0.398 nan 8.230 nan 0.000 0.433 74 F N 0.526 120.630 119.950 0.256 0.000 2.120 74 F HA -0.285 4.236 4.527 -0.009 0.000 0.300 74 F C 2.797 178.658 175.800 0.103 0.000 1.095 74 F CA 2.153 60.249 58.000 0.161 0.000 1.249 74 F CB -0.237 38.733 39.000 -0.051 0.000 0.995 74 F HN 0.115 nan 8.300 nan 0.000 0.480 75 R N 0.171 120.842 120.500 0.284 0.000 2.096 75 R HA -0.149 4.184 4.340 -0.010 0.000 0.235 75 R C 2.449 178.803 176.300 0.090 0.000 1.127 75 R CA 1.443 57.653 56.100 0.184 0.000 0.968 75 R CB -0.234 30.167 30.300 0.168 0.000 0.861 75 R HN 0.247 nan 8.270 nan 0.000 0.440 76 R N -0.561 119.990 120.500 0.086 0.000 2.096 76 R HA -0.129 4.205 4.340 -0.010 0.000 0.235 76 R C 2.400 178.718 176.300 0.031 0.000 1.127 76 R CA 1.668 57.804 56.100 0.060 0.000 0.968 76 R CB -0.298 30.037 30.300 0.059 0.000 0.861 76 R HN 0.341 nan 8.270 nan 0.000 0.440 77 C N -0.341 118.951 119.300 -0.015 0.000 2.446 77 C HA 0.003 4.457 4.460 -0.010 0.000 0.277 77 C C 2.872 177.820 174.990 -0.071 0.000 1.275 77 C CA 0.638 59.624 59.018 -0.053 0.000 1.727 77 C CB -0.832 26.837 27.740 -0.118 0.000 2.010 77 C HN 0.581 nan 8.230 nan 0.000 0.486 78 A N 0.587 123.309 122.820 -0.163 0.000 1.902 78 A HA 0.069 4.383 4.320 -0.010 0.000 0.217 78 A C 2.336 179.963 177.584 0.070 0.000 1.181 78 A CA 2.048 54.038 52.037 -0.078 0.000 0.623 78 A CB -0.807 18.150 19.000 -0.071 0.000 0.818 78 A HN 0.566 nan 8.150 nan 0.000 0.443 79 A N -0.247 122.623 122.820 0.083 0.000 1.929 79 A HA -0.097 4.217 4.320 -0.010 0.000 0.216 79 A C 1.737 179.388 177.584 0.112 0.000 1.176 79 A CA 1.735 53.852 52.037 0.133 0.000 0.628 79 A CB -0.458 18.618 19.000 0.127 0.000 0.816 79 A HN 0.429 nan 8.150 nan 0.000 0.444 80 D N -1.624 118.827 120.400 0.085 0.000 2.117 80 D HA -0.133 4.500 4.640 -0.010 0.000 0.198 80 D C 1.657 177.996 176.300 0.065 0.000 0.982 80 D CA 1.430 55.473 54.000 0.072 0.000 0.828 80 D CB -0.402 40.439 40.800 0.068 0.000 0.967 80 D HN 0.582 nan 8.370 nan 0.000 0.464 81 Y N 1.427 121.705 120.300 -0.038 0.000 2.220 81 Y HA -0.050 4.494 4.550 -0.010 0.000 0.291 81 Y C 2.195 178.025 175.900 -0.117 0.000 1.129 81 Y CA 1.402 59.462 58.100 -0.067 0.000 1.161 81 Y CB -0.391 38.028 38.460 -0.069 0.000 0.997 81 Y HN -0.061 nan 8.280 nan 0.000 0.522 82 A N -0.913 121.824 122.820 -0.138 0.000 1.940 82 A HA -0.225 4.088 4.320 -0.010 0.000 0.219 82 A C 2.492 179.859 177.584 -0.362 0.000 1.176 82 A CA 1.985 53.840 52.037 -0.303 0.000 0.631 82 A CB -1.349 17.649 19.000 -0.004 0.000 0.814 82 A HN 0.519 nan 8.150 nan 0.000 0.446 83 S N -0.503 115.115 115.700 -0.138 0.000 2.343 83 S HA -0.220 4.244 4.470 -0.010 0.000 0.219 83 S C 2.246 176.751 174.600 -0.158 0.000 1.033 83 S CA 1.797 59.958 58.200 -0.066 0.000 1.014 83 S CB -0.360 62.859 63.200 0.032 0.000 0.915 83 S HN 0.634 nan 8.310 nan 0.000 0.435 84 R N 0.908 121.293 120.500 -0.191 0.000 2.097 84 R HA -0.097 4.237 4.340 -0.010 0.000 0.236 84 R C 2.125 178.237 176.300 -0.314 0.000 1.135 84 R CA 2.052 58.024 56.100 -0.213 0.000 0.934 84 R CB -1.407 28.772 30.300 -0.201 0.000 0.846 84 R HN 0.439 nan 8.270 nan 0.000 0.431 85 L N 0.415 121.308 121.223 -0.550 0.000 1.965 85 L HA -0.260 4.074 4.340 -0.010 0.000 0.226 85 L C 2.121 178.731 176.870 -0.434 0.000 1.083 85 L CA 2.616 57.089 54.840 -0.611 0.000 0.790 85 L CB -1.150 40.361 42.059 -0.913 0.000 0.898 85 L HN 0.503 nan 8.230 nan 0.000 0.439 86 H N -2.043 116.825 119.070 -0.338 0.000 2.457 86 H HA -0.075 4.474 4.556 -0.011 0.000 0.294 86 H C 2.408 177.631 175.328 -0.176 0.000 1.064 86 H CA 1.018 56.896 56.048 -0.282 0.000 1.330 86 H CB -0.046 29.387 29.762 -0.548 0.000 1.395 86 H HN 0.439 nan 8.280 nan 0.000 0.541 87 S N -0.017 115.641 115.700 -0.070 0.000 2.400 87 S HA -0.134 4.330 4.470 -0.010 0.000 0.232 87 S C 2.105 176.677 174.600 -0.048 0.000 1.025 87 S CA 1.240 59.417 58.200 -0.039 0.000 0.993 87 S CB -0.264 62.907 63.200 -0.048 0.000 0.808 87 S HN 0.226 nan 8.310 nan 0.000 0.478 88 V N 1.261 121.123 119.914 -0.086 0.000 2.599 88 V HA 0.131 4.245 4.120 -0.010 0.000 0.245 88 V C 2.175 178.229 176.094 -0.066 0.000 1.046 88 V CA 1.031 63.285 62.300 -0.078 0.000 1.065 88 V CB -0.354 31.407 31.823 -0.103 0.000 0.703 88 V HN 0.451 nan 8.190 nan 0.000 0.464 89 L N -0.316 120.863 121.223 -0.074 0.000 2.270 89 L HA 0.369 4.703 4.340 -0.010 0.000 0.210 89 L C 1.291 178.153 176.870 -0.014 0.000 1.104 89 L CA 1.004 55.810 54.840 -0.056 0.000 0.804 89 L CB -0.611 41.406 42.059 -0.071 0.000 0.937 89 L HN 0.563 nan 8.230 nan 0.000 0.450 90 G N 0.371 109.174 108.800 0.006 0.000 2.582 90 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.222 90 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.222 90 G C 0.192 175.101 174.900 0.015 0.000 1.311 90 G CA -0.127 44.978 45.100 0.008 0.000 0.915 90 G HN 0.136 nan 8.290 nan 0.000 0.528 91 T N -3.399 111.144 114.554 -0.018 0.000 3.399 91 T HA 0.654 4.998 4.350 -0.010 0.000 0.305 91 T C 0.715 175.350 174.700 -0.107 0.000 0.983 91 T CA 1.222 63.278 62.100 -0.073 0.000 0.967 91 T CB 0.688 69.538 68.868 -0.029 0.000 1.186 91 T HN 2.183 nan 8.240 nan 0.000 0.504 92 A N 2.024 124.801 122.820 -0.073 0.000 3.037 92 A HA 0.408 4.722 4.320 -0.010 0.000 0.272 92 A C 0.726 178.254 177.584 -0.093 0.000 1.723 92 A CA -0.606 51.391 52.037 -0.068 0.000 1.413 92 A CB -0.622 18.358 19.000 -0.033 0.000 1.112 92 A HN 0.467 nan 8.150 nan 0.000 0.606 93 N N 1.234 119.814 118.700 -0.199 0.000 2.389 93 N HA 0.209 4.943 4.740 -0.010 0.000 0.260 93 N C 0.407 175.831 175.510 -0.143 0.000 1.191 93 N CA 0.224 53.112 53.050 -0.269 0.000 0.885 93 N CB 0.899 38.838 38.487 -0.914 0.000 1.162 93 N HN 0.634 nan 8.380 nan 0.000 0.512 94 A N 1.763 124.547 122.820 -0.059 0.000 2.466 94 A HA 0.307 4.620 4.320 -0.010 0.000 0.238 94 A C -1.913 175.695 177.584 0.040 0.000 1.074 94 A CA -0.554 51.488 52.037 0.010 0.000 0.774 94 A CB -0.318 18.687 19.000 0.008 0.000 1.015 94 A HN 0.030 nan 8.150 nan 0.000 0.498 95 P HA 0.158 nan 4.420 nan 0.000 0.269 95 P C -0.544 176.749 177.300 -0.011 0.000 1.211 95 P CA -0.098 63.000 63.100 -0.003 0.000 0.781 95 P CB 0.214 31.879 31.700 -0.058 0.000 0.877 96 L N 1.084 122.287 121.223 -0.033 0.000 2.399 96 L HA 0.305 4.639 4.340 -0.010 0.000 0.265 96 L C 0.812 177.665 176.870 -0.028 0.000 1.089 96 L CA -0.018 54.814 54.840 -0.015 0.000 0.802 96 L CB 0.427 42.484 42.059 -0.004 0.000 1.180 96 L HN 0.442 nan 8.230 nan 0.000 0.454 97 S N 1.233 116.936 115.700 0.005 0.000 2.593 97 S HA 0.249 4.713 4.470 -0.010 0.000 0.269 97 S C 1.453 176.064 174.600 0.018 0.000 1.334 97 S CA -0.463 57.745 58.200 0.014 0.000 1.015 97 S CB 0.274 63.498 63.200 0.041 0.000 0.912 97 S HN 0.472 nan 8.310 nan 0.000 0.541 98 I N 0.634 121.210 120.570 0.009 0.000 2.264 98 I HA -0.197 3.967 4.170 -0.010 0.000 0.248 98 I C 2.218 178.333 176.117 -0.003 0.000 1.111 98 I CA 1.817 63.108 61.300 -0.016 0.000 1.382 98 I CB -0.468 37.520 38.000 -0.020 0.000 1.060 98 I HN 0.842 nan 8.210 nan 0.000 0.418 99 Y N 1.660 121.922 120.300 -0.064 0.000 2.128 99 Y HA -0.285 4.259 4.550 -0.010 0.000 0.284 99 Y C 2.498 178.368 175.900 -0.050 0.000 1.154 99 Y CA 1.833 59.898 58.100 -0.058 0.000 1.149 99 Y CB -0.048 38.388 38.460 -0.040 0.000 0.976 99 Y HN 0.140 nan 8.280 nan 0.000 0.505 100 E N -0.474 119.860 120.200 0.224 0.000 2.274 100 E HA -0.123 4.221 4.350 -0.010 0.000 0.194 100 E C 2.132 178.749 176.600 0.028 0.000 0.996 100 E CA 0.568 57.053 56.400 0.143 0.000 0.840 100 E CB -0.125 29.645 29.700 0.116 0.000 0.772 100 E HN 0.582 nan 8.360 nan 0.000 0.491 101 A N 0.570 123.381 122.820 -0.016 0.000 2.016 101 A HA -0.050 4.263 4.320 -0.010 0.000 0.217 101 A C 1.971 179.506 177.584 -0.081 0.000 1.162 101 A CA 0.632 52.642 52.037 -0.044 0.000 0.662 101 A CB -0.147 18.813 19.000 -0.067 0.000 0.812 101 A HN 0.120 nan 8.150 nan 0.000 0.450 102 I N -1.171 119.307 120.570 -0.154 0.000 2.494 102 I HA -0.077 4.087 4.170 -0.010 0.000 0.250 102 I C 2.024 178.039 176.117 -0.171 0.000 1.112 102 I CA 0.771 61.928 61.300 -0.238 0.000 1.438 102 I CB -0.120 37.640 38.000 -0.399 0.000 1.111 102 I HN 0.132 nan 8.210 nan 0.000 0.431 103 K N 1.117 121.397 120.400 -0.199 0.000 2.262 103 K HA 0.230 4.543 4.320 -0.010 0.000 0.200 103 K C 1.050 177.639 176.600 -0.019 0.000 1.049 103 K CA 0.834 57.047 56.287 -0.123 0.000 0.979 103 K CB 0.285 32.665 32.500 -0.200 0.000 0.773 103 K HN 0.411 nan 8.250 nan 0.000 0.474 104 G N 1.142 109.942 108.800 -0.000 0.000 2.568 104 G HA2 -0.238 3.715 3.960 -0.010 0.000 0.222 104 G HA3 -0.238 3.715 3.960 -0.010 0.000 0.222 104 G C -0.201 174.736 174.900 0.062 0.000 1.321 104 G CA -0.181 44.943 45.100 0.040 0.000 0.893 104 G HN 0.417 nan 8.290 nan 0.000 0.569 105 V N -4.729 115.225 119.914 0.066 0.000 3.098 105 V HA 0.778 4.892 4.120 -0.010 0.000 0.310 105 V C -0.730 175.401 176.094 0.062 0.000 1.515 105 V CA -0.116 62.223 62.300 0.065 0.000 1.020 105 V CB 1.270 33.130 31.823 0.062 0.000 1.053 105 V HN 0.957 nan 8.190 nan 0.000 0.476 106 D N 0.937 121.369 120.400 0.053 0.000 2.450 106 D HA 0.470 5.104 4.640 -0.010 0.000 0.247 106 D C 1.192 177.533 176.300 0.069 0.000 1.162 106 D CA 2.211 56.242 54.000 0.051 0.000 0.879 106 D CB 0.880 41.703 40.800 0.038 0.000 1.163 106 D HN 1.586 nan 8.370 nan 0.000 0.472 107 G N 1.865 110.715 108.800 0.083 0.000 2.268 107 G HA2 -0.264 3.689 3.960 -0.010 0.000 0.240 107 G HA3 -0.264 3.689 3.960 -0.010 0.000 0.240 107 G C 0.036 175.068 174.900 0.219 0.000 1.010 107 G CA 0.060 45.245 45.100 0.140 0.000 0.618 107 G HN 0.479 nan 8.290 nan 0.000 0.516 108 L N 1.957 123.271 121.223 0.152 0.000 2.349 108 L HA 0.747 5.080 4.340 -0.010 0.000 0.278 108 L C -0.709 176.212 176.870 0.086 0.000 0.996 108 L CA -1.202 53.732 54.840 0.157 0.000 0.825 108 L CB 1.549 43.694 42.059 0.144 0.000 1.243 108 L HN 0.068 nan 8.230 nan 0.000 0.412 109 D N 3.156 123.595 120.400 0.064 0.000 2.372 109 D HA 0.417 5.051 4.640 -0.010 0.000 0.243 109 D C 0.087 176.419 176.300 0.054 0.000 1.121 109 D CA 0.359 54.385 54.000 0.044 0.000 0.898 109 D CB 1.490 42.306 40.800 0.028 0.000 1.202 109 D HN 0.777 nan 8.370 nan 0.000 0.428 110 A N 2.550 125.398 122.820 0.046 0.000 2.429 110 A HA 0.179 4.493 4.320 -0.010 0.000 0.242 110 A C 0.595 178.228 177.584 0.083 0.000 1.088 110 A CA -0.183 51.883 52.037 0.049 0.000 0.784 110 A CB 0.107 19.134 19.000 0.046 0.000 1.038 110 A HN 0.634 nan 8.150 nan 0.000 0.501 111 M N 1.123 120.791 119.600 0.114 0.000 2.248 111 M HA 0.088 4.562 4.480 -0.010 0.000 0.337 111 M C 0.242 176.704 176.300 0.270 0.000 1.121 111 M CA 0.204 55.624 55.300 0.200 0.000 1.155 111 M CB 0.289 33.022 32.600 0.221 0.000 1.514 111 M HN 0.586 nan 8.290 nan 0.000 0.452 112 E N 4.225 124.525 120.200 0.166 0.000 2.299 112 E HA 0.072 4.415 4.350 -0.010 0.000 0.272 112 E C -1.611 174.854 176.600 -0.226 0.000 1.043 112 E CA -1.424 54.981 56.400 0.010 0.000 0.895 112 E CB 0.609 30.302 29.700 -0.013 0.000 1.011 112 E HN 0.383 nan 8.360 nan 0.000 0.432 113 P HA -0.098 nan 4.420 nan 0.000 0.219 113 P C 0.396 177.226 177.300 -0.782 0.000 1.150 113 P CA 1.050 63.425 63.100 -1.208 0.000 0.814 113 P CB 0.522 31.846 31.700 -0.626 0.000 0.787 114 D N -0.295 119.873 120.400 -0.386 0.000 2.891 114 D HA 0.102 4.735 4.640 -0.010 0.000 0.312 114 D C 0.134 176.343 176.300 -0.152 0.000 1.354 114 D CA -0.170 53.686 54.000 -0.240 0.000 0.838 114 D CB 0.005 40.701 40.800 -0.174 0.000 1.117 114 D HN 0.092 nan 8.370 nan 0.000 0.473 115 T N -3.180 111.293 114.554 -0.135 0.000 2.889 115 T HA 0.790 5.133 4.350 -0.010 0.000 0.278 115 T C 0.611 175.289 174.700 -0.037 0.000 0.995 115 T CA -0.869 61.184 62.100 -0.078 0.000 0.966 115 T CB 1.239 70.077 68.868 -0.050 0.000 1.237 115 T HN 0.026 nan 8.240 nan 0.000 0.591 116 A N 1.592 124.397 122.820 -0.025 0.000 2.407 116 A HA 0.545 4.859 4.320 -0.010 0.000 0.248 116 A C -1.413 176.249 177.584 0.130 0.000 1.082 116 A CA -1.386 50.680 52.037 0.048 0.000 0.785 116 A CB -0.191 18.821 19.000 0.020 0.000 1.020 116 A HN 0.763 nan 8.150 nan 0.000 0.489 117 P HA 0.233 nan 4.420 nan 0.000 0.259 117 P C 0.804 178.350 177.300 0.410 0.000 1.233 117 P CA 1.063 64.333 63.100 0.283 0.000 0.827 117 P CB 0.268 32.137 31.700 0.282 0.000 1.154 118 G N 0.561 109.568 108.800 0.346 0.000 2.632 118 G HA2 -0.201 3.753 3.960 -0.010 0.000 0.224 118 G HA3 -0.201 3.753 3.960 -0.010 0.000 0.224 118 G C -0.930 174.096 174.900 0.210 0.000 1.341 118 G CA -0.563 44.709 45.100 0.286 0.000 0.880 118 G HN 0.243 nan 8.290 nan 0.000 0.566 119 L N 1.341 122.599 121.223 0.057 0.000 2.399 119 L HA 0.491 4.825 4.340 -0.010 0.000 0.265 119 L C -1.167 175.438 176.870 -0.442 0.000 1.089 119 L CA -1.642 53.126 54.840 -0.120 0.000 0.802 119 L CB 1.885 43.892 42.059 -0.087 0.000 1.180 119 L HN 0.491 nan 8.230 nan 0.000 0.454 120 P HA 0.049 nan 4.420 nan 0.000 0.266 120 P C 0.672 177.814 177.300 -0.263 0.000 1.381 120 P CA 0.009 62.865 63.100 -0.406 0.000 0.940 120 P CB 0.006 31.477 31.700 -0.381 0.000 1.435 121 W N 1.098 122.447 121.300 0.081 0.000 2.364 121 W HA -0.057 4.598 4.660 -0.009 0.000 0.281 121 W C 2.262 178.826 176.519 0.074 0.000 1.219 121 W CA 0.565 57.957 57.345 0.077 0.000 1.220 121 W CB -1.296 28.216 29.460 0.087 0.000 1.127 121 W HN -0.013 nan 8.180 nan 0.000 0.556 122 A N 0.302 123.267 122.820 0.242 0.000 2.121 122 A HA -0.027 4.287 4.320 -0.010 0.000 0.218 122 A C 1.567 179.225 177.584 0.125 0.000 1.154 122 A CA 0.754 52.902 52.037 0.185 0.000 0.679 122 A CB -0.691 18.413 19.000 0.172 0.000 0.795 122 A HN 0.356 nan 8.150 nan 0.000 0.458 123 L N -0.967 120.311 121.223 0.092 0.000 2.851 123 L HA 0.186 4.520 4.340 -0.010 0.000 0.237 123 L C 0.828 177.746 176.870 0.081 0.000 1.257 123 L CA 0.150 55.028 54.840 0.063 0.000 1.061 123 L CB -0.059 42.011 42.059 0.018 0.000 1.372 123 L HN 0.434 nan 8.230 nan 0.000 0.493 124 Q N -1.206 118.665 119.800 0.118 0.000 1.921 124 Q HA 0.173 4.507 4.340 -0.010 0.000 0.192 124 Q C 1.189 177.257 176.000 0.114 0.000 0.755 124 Q CA 0.342 56.219 55.803 0.124 0.000 0.904 124 Q CB 1.484 30.331 28.738 0.181 0.000 1.222 124 Q HN 0.368 nan 8.270 nan 0.000 0.417 125 G N 2.094 110.960 108.800 0.109 0.000 2.166 125 G HA2 -0.332 3.621 3.960 -0.010 0.000 0.260 125 G HA3 -0.332 3.621 3.960 -0.010 0.000 0.260 125 G C -0.083 174.870 174.900 0.088 0.000 0.986 125 G CA 0.595 45.746 45.100 0.085 0.000 0.683 125 G HN 0.158 nan 8.290 nan 0.000 0.527 126 K N 0.315 120.789 120.400 0.124 0.000 2.276 126 K HA 0.514 4.827 4.320 -0.010 0.000 0.283 126 K C 0.940 177.590 176.600 0.082 0.000 1.044 126 K CA -0.599 55.744 56.287 0.095 0.000 0.944 126 K CB 0.783 33.349 32.500 0.110 0.000 1.012 126 K HN 0.260 nan 8.250 nan 0.000 0.472 127 R N 1.289 121.808 120.500 0.033 0.000 2.527 127 R HA 0.281 4.615 4.340 -0.010 0.000 0.236 127 R C 1.445 177.740 176.300 -0.007 0.000 1.257 127 R CA -0.391 55.718 56.100 0.015 0.000 1.088 127 R CB 0.082 30.374 30.300 -0.014 0.000 1.396 127 R HN 0.458 nan 8.270 nan 0.000 0.571 128 R N -0.373 120.116 120.500 -0.019 0.000 2.100 128 R HA 0.029 4.363 4.340 -0.010 0.000 0.220 128 R C 1.948 178.310 176.300 0.104 0.000 1.091 128 R CA 1.297 57.416 56.100 0.031 0.000 0.986 128 R CB -0.422 29.877 30.300 -0.001 0.000 0.888 128 R HN 0.805 nan 8.270 nan 0.000 0.444 129 G N 0.204 109.005 108.800 0.002 0.000 2.559 129 G HA2 -0.162 3.792 3.960 -0.010 0.000 0.216 129 G HA3 -0.162 3.792 3.960 -0.010 0.000 0.216 129 G C 1.283 176.205 174.900 0.037 0.000 1.126 129 G CA 0.659 45.793 45.100 0.057 0.000 0.778 129 G HN 0.361 nan 8.290 nan 0.000 0.543 130 A N -0.253 122.564 122.820 -0.006 0.000 2.123 130 A HA 0.434 4.748 4.320 -0.010 0.000 0.214 130 A C 2.138 179.673 177.584 -0.083 0.000 1.152 130 A CA 0.472 52.489 52.037 -0.033 0.000 0.728 130 A CB -0.012 18.969 19.000 -0.031 0.000 0.814 130 A HN 0.353 nan 8.150 nan 0.000 0.464 131 L N -1.393 119.760 121.223 -0.116 0.000 2.467 131 L HA 0.410 4.744 4.340 -0.010 0.000 0.213 131 L C 0.222 177.009 176.870 -0.138 0.000 1.053 131 L CA 0.330 55.036 54.840 -0.224 0.000 0.847 131 L CB 0.222 42.013 42.059 -0.447 0.000 1.075 131 L HN 0.154 nan 8.230 nan 0.000 0.479 132 I N -0.687 119.860 120.570 -0.039 0.000 2.689 132 I HA 0.207 4.370 4.170 -0.010 0.000 0.299 132 I C -0.977 175.150 176.117 0.016 0.000 1.059 132 I CA -0.609 60.636 61.300 -0.092 0.000 1.055 132 I CB 2.620 40.440 38.000 -0.301 0.000 1.243 132 I HN -0.140 nan 8.210 nan 0.000 0.425 133 D N 4.720 125.073 120.400 -0.078 0.000 2.456 133 D HA 0.216 4.849 4.640 -0.010 0.000 0.219 133 D C 0.498 176.766 176.300 -0.053 0.000 1.126 133 D CA -0.173 53.829 54.000 0.003 0.000 0.890 133 D CB 0.507 41.295 40.800 -0.020 0.000 1.025 133 D HN 0.306 nan 8.370 nan 0.000 0.511 134 F N 1.848 121.751 119.950 -0.078 0.000 2.604 134 F HA -0.026 4.494 4.527 -0.011 0.000 0.298 134 F C 2.466 178.204 175.800 -0.102 0.000 1.131 134 F CA 0.914 58.858 58.000 -0.093 0.000 1.457 134 F CB 0.088 39.045 39.000 -0.072 0.000 1.095 134 F HN 0.449 nan 8.300 nan 0.000 0.574 135 E N 1.097 121.347 120.200 0.083 0.000 2.004 135 E HA -0.156 4.188 4.350 -0.010 0.000 0.193 135 E C 1.604 178.186 176.600 -0.030 0.000 0.985 135 E CA 1.536 57.952 56.400 0.027 0.000 0.832 135 E CB -1.034 28.689 29.700 0.038 0.000 0.787 135 E HN 0.334 nan 8.360 nan 0.000 0.466 136 N N 0.223 118.915 118.700 -0.014 0.000 2.571 136 N HA 0.169 4.903 4.740 -0.010 0.000 0.189 136 N C 1.112 176.581 175.510 -0.069 0.000 1.154 136 N CA 0.920 53.983 53.050 0.020 0.000 0.907 136 N CB 0.347 38.864 38.487 0.050 0.000 0.977 136 N HN 0.798 nan 8.380 nan 0.000 0.449 137 G N 1.104 109.764 108.800 -0.233 0.000 2.351 137 G HA2 -0.248 3.705 3.960 -0.010 0.000 0.297 137 G HA3 -0.248 3.705 3.960 -0.010 0.000 0.297 137 G C -0.040 174.758 174.900 -0.170 0.000 1.054 137 G CA 0.734 45.616 45.100 -0.362 0.000 1.123 137 G HN 0.563 nan 8.290 nan 0.000 0.512 138 T N -3.442 111.027 114.554 -0.141 0.000 2.901 138 T HA 0.872 5.216 4.350 -0.010 0.000 0.293 138 T C 0.046 174.675 174.700 -0.117 0.000 1.084 138 T CA -0.357 61.692 62.100 -0.084 0.000 1.008 138 T CB 2.819 71.669 68.868 -0.031 0.000 1.170 138 T HN 1.715 nan 8.240 nan 0.000 0.509 139 V N -1.409 118.454 119.914 -0.086 0.000 2.960 139 V HA 1.003 5.117 4.120 -0.010 0.000 0.315 139 V C 0.418 176.473 176.094 -0.065 0.000 1.087 139 V CA -0.628 61.615 62.300 -0.095 0.000 0.982 139 V CB 1.308 33.077 31.823 -0.090 0.000 1.039 139 V HN 1.318 nan 8.190 nan 0.000 0.437 140 G N 1.394 110.147 108.800 -0.078 0.000 2.557 140 G HA2 0.571 4.525 3.960 -0.010 0.000 0.292 140 G HA3 0.571 4.525 3.960 -0.010 0.000 0.292 140 G C -1.845 173.032 174.900 -0.038 0.000 1.237 140 G CA -1.195 43.870 45.100 -0.058 0.000 0.978 140 G HN 0.626 nan 8.290 nan 0.000 0.498 141 P HA -0.150 nan 4.420 nan 0.000 0.214 141 P C 1.496 178.819 177.300 0.037 0.000 1.169 141 P CA 1.608 64.717 63.100 0.014 0.000 0.908 141 P CB 0.174 31.888 31.700 0.024 0.000 0.791 142 E N -0.566 119.659 120.200 0.042 0.000 2.048 142 E HA -0.168 4.176 4.350 -0.010 0.000 0.202 142 E C 2.075 178.758 176.600 0.138 0.000 1.021 142 E CA 1.261 57.742 56.400 0.134 0.000 0.825 142 E CB -1.666 28.097 29.700 0.105 0.000 0.756 142 E HN 0.000 nan 8.360 nan 0.000 0.454 143 V N 1.148 121.066 119.914 0.007 0.000 2.219 143 V HA -0.326 3.788 4.120 -0.010 0.000 0.248 143 V C 2.406 178.524 176.094 0.040 0.000 1.053 143 V CA 2.291 64.604 62.300 0.021 0.000 1.009 143 V CB -0.620 31.160 31.823 -0.072 0.000 0.636 143 V HN 0.346 nan 8.190 nan 0.000 0.445 144 E N 0.136 120.344 120.200 0.014 0.000 2.065 144 E HA -0.333 4.011 4.350 -0.010 0.000 0.201 144 E C 2.243 178.865 176.600 0.036 0.000 1.016 144 E CA 1.903 58.314 56.400 0.018 0.000 0.818 144 E CB -0.289 29.418 29.700 0.011 0.000 0.749 144 E HN 0.541 nan 8.360 nan 0.000 0.453 145 A N 1.077 123.932 122.820 0.059 0.000 1.958 145 A HA -0.213 4.101 4.320 -0.010 0.000 0.221 145 A C 2.373 180.012 177.584 0.093 0.000 1.178 145 A CA 2.403 54.485 52.037 0.076 0.000 0.642 145 A CB -0.777 18.283 19.000 0.100 0.000 0.816 145 A HN 0.450 nan 8.150 nan 0.000 0.453 146 A N -0.674 122.221 122.820 0.123 0.000 1.968 146 A HA 0.103 4.417 4.320 -0.010 0.000 0.217 146 A C 2.126 179.690 177.584 -0.034 0.000 1.169 146 A CA 1.231 53.349 52.037 0.136 0.000 0.638 146 A CB -0.451 18.683 19.000 0.223 0.000 0.812 146 A HN 0.479 nan 8.150 nan 0.000 0.446 147 L N -0.640 120.559 121.223 -0.040 0.000 2.056 147 L HA -0.177 4.157 4.340 -0.010 0.000 0.207 147 L C 2.602 179.414 176.870 -0.097 0.000 1.078 147 L CA 1.866 56.655 54.840 -0.085 0.000 0.749 147 L CB -0.473 41.594 42.059 0.014 0.000 0.901 147 L HN 0.473 nan 8.230 nan 0.000 0.433 148 K N 0.862 121.241 120.400 -0.034 0.000 2.032 148 K HA -0.200 4.114 4.320 -0.010 0.000 0.209 148 K C 2.191 178.756 176.600 -0.059 0.000 1.048 148 K CA 1.378 57.645 56.287 -0.032 0.000 0.927 148 K CB -0.146 32.354 32.500 -0.001 0.000 0.712 148 K HN 0.179 nan 8.250 nan 0.000 0.441 149 L N 0.438 121.652 121.223 -0.015 0.000 2.021 149 L HA -0.276 4.058 4.340 -0.010 0.000 0.215 149 L C 2.718 179.547 176.870 -0.068 0.000 1.074 149 L CA 1.766 56.620 54.840 0.025 0.000 0.760 149 L CB -0.365 41.803 42.059 0.183 0.000 0.889 149 L HN 0.398 nan 8.230 nan 0.000 0.433 150 M N -1.067 118.412 119.600 -0.200 0.000 2.229 150 M HA -0.185 4.289 4.480 -0.010 0.000 0.264 150 M C 2.075 178.031 176.300 -0.573 0.000 1.063 150 M CA 1.488 56.522 55.300 -0.444 0.000 1.114 150 M CB -0.254 31.784 32.600 -0.936 0.000 1.387 150 M HN 0.233 nan 8.290 nan 0.000 0.420 151 E N 0.400 120.388 120.200 -0.354 0.000 2.051 151 E HA -0.192 4.152 4.350 -0.010 0.000 0.192 151 E C 1.796 178.249 176.600 -0.245 0.000 0.991 151 E CA 1.084 57.368 56.400 -0.192 0.000 0.799 151 E CB -0.118 29.544 29.700 -0.063 0.000 0.748 151 E HN 0.462 nan 8.360 nan 0.000 0.449 152 K N 0.201 120.468 120.400 -0.223 0.000 2.442 152 K HA -0.015 4.299 4.320 -0.010 0.000 0.198 152 K C 0.317 176.705 176.600 -0.353 0.000 1.042 152 K CA 0.322 56.485 56.287 -0.207 0.000 0.958 152 K CB 0.067 32.499 32.500 -0.112 0.000 0.766 152 K HN 0.054 nan 8.250 nan 0.000 0.474 153 R N -0.318 119.795 120.500 -0.645 0.000 3.878 153 R HA -0.187 4.147 4.340 -0.010 0.000 0.330 153 R C -0.342 175.795 176.300 -0.272 0.000 1.186 153 R CA 0.870 56.273 56.100 -1.162 0.000 0.885 153 R CB -1.824 27.760 30.300 -1.193 0.000 1.377 153 R HN 0.328 nan 8.270 nan 0.000 0.523 154 E N -0.381 119.787 120.200 -0.053 0.000 2.548 154 E HA 0.060 4.404 4.350 -0.010 0.000 0.206 154 E C -0.580 176.150 176.600 0.216 0.000 1.005 154 E CA -0.290 56.172 56.400 0.104 0.000 0.951 154 E CB 0.370 30.088 29.700 0.030 0.000 1.035 154 E HN 0.254 nan 8.360 nan 0.000 0.470 155 Y N 2.224 122.666 120.300 0.236 0.000 2.377 155 Y HA 0.127 4.671 4.550 -0.009 0.000 0.330 155 Y C -0.304 175.762 175.900 0.278 0.000 1.108 155 Y CA -0.202 58.053 58.100 0.258 0.000 1.308 155 Y CB 0.461 39.105 38.460 0.307 0.000 1.216 155 Y HN -0.302 nan 8.280 nan 0.000 0.518 156 K N 7.800 127.918 120.400 -0.471 0.000 2.316 156 K HA 0.426 4.740 4.320 -0.010 0.000 0.251 156 K C -1.427 174.800 176.600 -0.622 0.000 0.934 156 K CA -0.594 55.435 56.287 -0.429 0.000 0.802 156 K CB 2.178 34.519 32.500 -0.264 0.000 1.171 156 K HN 0.694 nan 8.250 nan 0.000 0.426 157 F N -1.235 118.438 119.950 -0.461 0.000 2.685 157 F HA 0.829 5.351 4.527 -0.009 0.000 0.315 157 F C -1.535 174.132 175.800 -0.222 0.000 1.126 157 F CA -1.309 56.487 58.000 -0.340 0.000 0.950 157 F CB 1.310 40.219 39.000 -0.151 0.000 1.360 157 F HN 0.468 nan 8.300 nan 0.000 0.469 158 A N 0.235 123.082 122.820 0.045 0.000 2.454 158 A HA 0.756 5.070 4.320 -0.010 0.000 0.302 158 A C -1.469 176.143 177.584 0.047 0.000 1.079 158 A CA -0.786 51.210 52.037 -0.069 0.000 0.731 158 A CB 1.063 19.992 19.000 -0.118 0.000 1.299 158 A HN 1.066 nan 8.150 nan 0.000 0.413 159 C N 0.763 120.012 119.300 -0.086 0.000 2.365 159 C HA 0.645 5.099 4.460 -0.010 0.000 0.351 159 C C 0.383 175.374 174.990 0.002 0.000 1.240 159 C CA -0.414 58.576 59.018 -0.047 0.000 2.062 159 C CB 0.432 28.049 27.740 -0.206 0.000 2.387 159 C HN 0.883 nan 8.230 nan 0.000 0.537 160 Q N 1.511 121.342 119.800 0.052 0.000 2.303 160 Q HA 0.317 4.651 4.340 -0.010 0.000 0.257 160 Q C -0.483 175.507 176.000 -0.017 0.000 0.941 160 Q CA 0.057 55.850 55.803 -0.015 0.000 0.931 160 Q CB 0.884 29.600 28.738 -0.038 0.000 1.215 160 Q HN 0.824 nan 8.270 nan 0.000 0.437 161 T N 4.274 118.821 114.554 -0.011 0.000 2.851 161 T HA 0.339 4.682 4.350 -0.010 0.000 0.298 161 T C -0.810 173.806 174.700 -0.140 0.000 0.977 161 T CA 0.185 62.346 62.100 0.101 0.000 1.126 161 T CB 0.125 69.194 68.868 0.335 0.000 0.916 161 T HN 0.308 nan 8.240 nan 0.000 0.529 162 F N 1.876 121.934 119.950 0.180 0.000 2.529 162 F HA 0.463 4.985 4.527 -0.009 0.000 0.320 162 F C -0.054 175.812 175.800 0.109 0.000 1.118 162 F CA -1.284 56.798 58.000 0.137 0.000 0.915 162 F CB 1.298 40.361 39.000 0.104 0.000 1.161 162 F HN 0.310 nan 8.300 nan 0.000 0.445 163 L N 3.245 124.648 121.223 0.299 0.000 2.380 163 L HA 0.314 4.648 4.340 -0.010 0.000 0.273 163 L C 0.205 177.164 176.870 0.149 0.000 1.138 163 L CA -0.492 54.451 54.840 0.171 0.000 0.832 163 L CB 0.617 42.757 42.059 0.135 0.000 1.124 163 L HN 0.525 nan 8.230 nan 0.000 0.454 164 K N 2.146 122.599 120.400 0.088 0.000 2.310 164 K HA 0.027 4.341 4.320 -0.010 0.000 0.290 164 K C -0.177 176.438 176.600 0.026 0.000 1.077 164 K CA -0.443 55.877 56.287 0.056 0.000 0.922 164 K CB 0.407 32.932 32.500 0.042 0.000 1.057 164 K HN 0.403 nan 8.250 nan 0.000 0.479 165 D N 5.277 125.688 120.400 0.018 0.000 2.600 165 D HA -0.026 4.608 4.640 -0.010 0.000 0.226 165 D C -0.544 175.742 176.300 -0.023 0.000 1.119 165 D CA 0.012 54.010 54.000 -0.003 0.000 1.051 165 D CB 0.030 40.830 40.800 0.000 0.000 1.106 165 D HN 0.602 nan 8.370 nan 0.000 0.491 166 E N 0.575 120.757 120.200 -0.031 0.000 2.355 166 E HA 0.489 4.832 4.350 -0.010 0.000 0.261 166 E C -0.285 176.271 176.600 -0.073 0.000 0.943 166 E CA -1.105 55.270 56.400 -0.042 0.000 0.806 166 E CB 1.051 30.736 29.700 -0.025 0.000 1.286 166 E HN 0.090 nan 8.360 nan 0.000 0.424 167 I N 0.821 121.346 120.570 -0.074 0.000 2.396 167 I HA 0.396 4.559 4.170 -0.010 0.000 0.292 167 I C 0.370 176.498 176.117 0.018 0.000 0.999 167 I CA -0.580 60.663 61.300 -0.094 0.000 1.310 167 I CB 0.702 38.652 38.000 -0.083 0.000 1.404 167 I HN 0.325 nan 8.210 nan 0.000 0.496 168 R N 5.432 125.969 120.500 0.062 0.000 2.836 168 R HA 0.473 4.807 4.340 -0.010 0.000 0.269 168 R C -2.794 173.597 176.300 0.151 0.000 1.010 168 R CA -2.022 54.154 56.100 0.127 0.000 0.930 168 R CB 1.648 31.964 30.300 0.026 0.000 1.218 168 R HN 0.269 nan 8.270 nan 0.000 0.473 169 P HA -0.034 nan 4.420 nan 0.000 0.264 169 P C 0.647 177.816 177.300 -0.218 0.000 1.183 169 P CA 0.051 62.935 63.100 -0.359 0.000 0.763 169 P CB 0.491 32.029 31.700 -0.271 0.000 0.807 170 M N 2.186 121.633 119.600 -0.256 0.000 2.267 170 M HA -0.181 4.293 4.480 -0.010 0.000 0.263 170 M C 1.923 178.164 176.300 -0.100 0.000 1.063 170 M CA 1.749 56.975 55.300 -0.124 0.000 1.090 170 M CB -1.335 31.211 32.600 -0.091 0.000 1.392 170 M HN 0.525 nan 8.290 nan 0.000 0.422 171 E N 0.479 120.605 120.200 -0.124 0.000 2.110 171 E HA -0.186 4.158 4.350 -0.010 0.000 0.193 171 E C 1.780 178.340 176.600 -0.067 0.000 0.988 171 E CA 1.242 57.591 56.400 -0.086 0.000 0.804 171 E CB 0.161 29.807 29.700 -0.090 0.000 0.745 171 E HN 0.456 nan 8.360 nan 0.000 0.458 172 K N 0.057 120.415 120.400 -0.071 0.000 2.243 172 K HA -0.011 4.302 4.320 -0.010 0.000 0.201 172 K C 2.147 178.718 176.600 -0.047 0.000 1.051 172 K CA 0.793 57.049 56.287 -0.051 0.000 0.970 172 K CB 0.285 32.760 32.500 -0.042 0.000 0.755 172 K HN 0.067 nan 8.250 nan 0.000 0.465 173 V N 1.453 121.337 119.914 -0.051 0.000 2.237 173 V HA -0.245 3.869 4.120 -0.010 0.000 0.245 173 V C 2.284 178.356 176.094 -0.037 0.000 1.046 173 V CA 1.695 63.968 62.300 -0.044 0.000 1.007 173 V CB -0.481 31.314 31.823 -0.047 0.000 0.638 173 V HN 0.226 nan 8.190 nan 0.000 0.445 174 R N 0.259 120.738 120.500 -0.036 0.000 2.117 174 R HA -0.120 4.214 4.340 -0.010 0.000 0.243 174 R C 2.071 178.354 176.300 -0.029 0.000 1.143 174 R CA 1.546 57.629 56.100 -0.028 0.000 0.968 174 R CB -0.609 29.674 30.300 -0.027 0.000 0.863 174 R HN 0.548 nan 8.270 nan 0.000 0.444 175 A N -0.076 122.724 122.820 -0.035 0.000 2.252 175 A HA 0.190 4.503 4.320 -0.010 0.000 0.207 175 A C 1.252 178.812 177.584 -0.039 0.000 1.194 175 A CA 0.614 52.630 52.037 -0.035 0.000 0.809 175 A CB -0.552 18.426 19.000 -0.037 0.000 0.814 175 A HN 0.443 nan 8.150 nan 0.000 0.482 176 G N 0.090 108.866 108.800 -0.039 0.000 2.321 176 G HA2 -0.306 3.648 3.960 -0.010 0.000 0.287 176 G HA3 -0.306 3.648 3.960 -0.010 0.000 0.287 176 G C 0.342 175.207 174.900 -0.059 0.000 1.018 176 G CA 0.726 45.800 45.100 -0.045 0.000 0.855 176 G HN 0.582 nan 8.290 nan 0.000 0.507 177 K N 1.141 121.509 120.400 -0.054 0.000 3.006 177 K HA 0.167 4.481 4.320 -0.010 0.000 0.262 177 K C 0.588 177.155 176.600 -0.055 0.000 1.289 177 K CA -0.046 56.205 56.287 -0.059 0.000 1.245 177 K CB 0.057 32.528 32.500 -0.049 0.000 1.614 177 K HN 0.309 nan 8.250 nan 0.000 0.322 178 T N 1.766 116.283 114.554 -0.061 0.000 2.870 178 T HA 0.123 4.467 4.350 -0.010 0.000 0.300 178 T C 0.556 175.222 174.700 -0.056 0.000 0.989 178 T CA -0.141 61.931 62.100 -0.048 0.000 1.139 178 T CB 0.705 69.549 68.868 -0.040 0.000 0.920 178 T HN 0.289 nan 8.240 nan 0.000 0.537 179 R N 1.711 122.193 120.500 -0.029 0.000 2.528 179 R HA 0.589 4.922 4.340 -0.010 0.000 0.271 179 R C -0.048 176.254 176.300 0.003 0.000 1.056 179 R CA -0.786 55.302 56.100 -0.020 0.000 1.117 179 R CB 0.447 30.748 30.300 0.002 0.000 1.085 179 R HN 0.558 nan 8.270 nan 0.000 0.530 180 I N -2.323 118.255 120.570 0.012 0.000 2.846 180 I HA 0.505 4.668 4.170 -0.010 0.000 0.307 180 I C -0.723 175.467 176.117 0.121 0.000 1.053 180 I CA -1.103 60.236 61.300 0.065 0.000 1.050 180 I CB 1.931 39.944 38.000 0.020 0.000 1.239 180 I HN 0.183 nan 8.210 nan 0.000 0.439 181 V N 2.738 122.768 119.914 0.192 0.000 2.448 181 V HA 0.406 4.520 4.120 -0.010 0.000 0.295 181 V C -0.884 175.374 176.094 0.273 0.000 1.025 181 V CA -0.554 61.875 62.300 0.215 0.000 0.859 181 V CB 1.454 33.400 31.823 0.205 0.000 0.988 181 V HN 0.739 nan 8.190 nan 0.000 0.431 182 D N 3.885 124.435 120.400 0.249 0.000 2.517 182 D HA 0.151 4.785 4.640 -0.010 0.000 0.220 182 D C 0.022 176.452 176.300 0.216 0.000 1.158 182 D CA -0.034 54.123 54.000 0.261 0.000 0.992 182 D CB 1.497 42.474 40.800 0.294 0.000 1.058 182 D HN 0.283 nan 8.370 nan 0.000 0.516 183 V N 3.320 123.399 119.914 0.275 0.000 2.409 183 V HA -0.059 4.055 4.120 -0.010 0.000 0.270 183 V C 0.738 176.934 176.094 0.170 0.000 1.019 183 V CA -0.237 62.221 62.300 0.263 0.000 1.066 183 V CB -0.220 31.871 31.823 0.447 0.000 1.021 183 V HN 0.239 nan 8.190 nan 0.000 0.476 184 L N 9.115 130.394 121.223 0.093 0.000 2.453 184 L HA 0.424 4.758 4.340 -0.010 0.000 0.261 184 L C -1.752 175.170 176.870 0.086 0.000 1.179 184 L CA -1.635 53.203 54.840 -0.003 0.000 0.813 184 L CB 0.038 41.968 42.059 -0.215 0.000 1.110 184 L HN 0.390 nan 8.230 nan 0.000 0.466 185 P HA -0.039 nan 4.420 nan 0.000 0.269 185 P C 0.901 178.369 177.300 0.279 0.000 1.209 185 P CA -0.008 63.248 63.100 0.259 0.000 0.776 185 P CB 0.849 32.721 31.700 0.288 0.000 0.876 186 V N 2.458 122.587 119.914 0.358 0.000 2.490 186 V HA -0.223 3.891 4.120 -0.010 0.000 0.250 186 V C 2.353 178.543 176.094 0.160 0.000 1.061 186 V CA 2.283 64.716 62.300 0.220 0.000 1.064 186 V CB -1.020 30.898 31.823 0.159 0.000 0.670 186 V HN 0.657 nan 8.190 nan 0.000 0.461 187 E N -0.764 119.562 120.200 0.211 0.000 2.106 187 E HA -0.314 4.030 4.350 -0.010 0.000 0.192 187 E C 2.131 178.735 176.600 0.006 0.000 0.984 187 E CA 1.805 58.260 56.400 0.093 0.000 0.806 187 E CB -0.965 28.810 29.700 0.125 0.000 0.750 187 E HN 0.801 nan 8.360 nan 0.000 0.458 188 H N 1.676 120.692 119.070 -0.089 0.000 2.293 188 H HA -0.023 4.527 4.556 -0.010 0.000 0.300 188 H C 2.307 177.586 175.328 -0.082 0.000 1.082 188 H CA 1.774 57.706 56.048 -0.193 0.000 1.308 188 H CB -0.144 29.413 29.762 -0.342 0.000 1.375 188 H HN 0.157 nan 8.280 nan 0.000 0.495 189 I N 0.771 121.433 120.570 0.154 0.000 2.151 189 I HA -0.325 3.839 4.170 -0.010 0.000 0.243 189 I C 3.000 179.141 176.117 0.040 0.000 1.080 189 I CA 1.142 62.509 61.300 0.113 0.000 1.339 189 I CB -0.357 37.710 38.000 0.111 0.000 1.039 189 I HN 0.260 nan 8.210 nan 0.000 0.409 190 L N -0.288 120.949 121.223 0.022 0.000 1.989 190 L HA -0.312 4.022 4.340 -0.010 0.000 0.211 190 L C 2.732 179.581 176.870 -0.035 0.000 1.071 190 L CA 1.846 56.675 54.840 -0.019 0.000 0.749 190 L CB -0.511 41.526 42.059 -0.037 0.000 0.890 190 L HN 0.206 nan 8.230 nan 0.000 0.431 191 Y N 0.695 120.900 120.300 -0.158 0.000 2.224 191 Y HA -0.284 4.260 4.550 -0.010 0.000 0.289 191 Y C 2.563 178.354 175.900 -0.181 0.000 1.146 191 Y CA 2.350 60.337 58.100 -0.188 0.000 1.182 191 Y CB -0.455 37.849 38.460 -0.259 0.000 0.983 191 Y HN 0.202 nan 8.280 nan 0.000 0.524 192 T N 0.243 114.735 114.554 -0.102 0.000 2.684 192 T HA -0.213 4.131 4.350 -0.010 0.000 0.267 192 T C 1.893 176.528 174.700 -0.109 0.000 1.036 192 T CA 1.861 63.882 62.100 -0.131 0.000 1.148 192 T CB -0.224 68.597 68.868 -0.080 0.000 0.863 192 T HN 0.326 nan 8.240 nan 0.000 0.436 193 R N 0.338 120.799 120.500 -0.064 0.000 2.105 193 R HA 0.013 4.347 4.340 -0.010 0.000 0.239 193 R C 2.571 178.831 176.300 -0.066 0.000 1.135 193 R CA 1.404 57.488 56.100 -0.027 0.000 0.967 193 R CB -0.344 29.952 30.300 -0.007 0.000 0.861 193 R HN 0.415 nan 8.270 nan 0.000 0.442 194 M N -0.529 118.968 119.600 -0.171 0.000 2.086 194 M HA -0.166 4.307 4.480 -0.010 0.000 0.261 194 M C 2.087 178.255 176.300 -0.219 0.000 1.067 194 M CA 1.475 56.638 55.300 -0.230 0.000 1.116 194 M CB -0.097 32.262 32.600 -0.402 0.000 1.348 194 M HN 0.090 nan 8.290 nan 0.000 0.407 195 M N -0.194 119.225 119.600 -0.302 0.000 2.254 195 M HA 0.023 4.497 4.480 -0.010 0.000 0.265 195 M C 1.829 178.171 176.300 0.070 0.000 1.066 195 M CA 1.427 56.625 55.300 -0.170 0.000 1.123 195 M CB -0.635 31.828 32.600 -0.228 0.000 1.388 195 M HN 0.424 nan 8.290 nan 0.000 0.425 196 I N -5.014 115.599 120.570 0.071 0.000 4.026 196 I HA 0.404 4.568 4.170 -0.010 0.000 0.324 196 I C 1.410 177.707 176.117 0.301 0.000 1.474 196 I CA -0.034 61.428 61.300 0.269 0.000 1.107 196 I CB -0.483 37.582 38.000 0.108 0.000 1.345 196 I HN 0.020 nan 8.210 nan 0.000 0.531 197 G N 1.786 110.685 108.800 0.165 0.000 2.422 197 G HA2 -0.254 3.699 3.960 -0.010 0.000 0.218 197 G HA3 -0.254 3.699 3.960 -0.010 0.000 0.218 197 G C 1.648 176.637 174.900 0.149 0.000 1.146 197 G CA 0.901 46.082 45.100 0.135 0.000 0.769 197 G HN 0.327 nan 8.290 nan 0.000 0.547 198 R N 0.114 120.712 120.500 0.163 0.000 2.062 198 R HA 0.025 4.359 4.340 -0.010 0.000 0.229 198 R C 2.142 178.535 176.300 0.155 0.000 1.128 198 R CA 1.146 57.321 56.100 0.125 0.000 0.960 198 R CB -1.127 29.227 30.300 0.090 0.000 0.855 198 R HN 0.315 nan 8.270 nan 0.000 0.432 199 F N 0.308 120.342 119.950 0.140 0.000 2.087 199 F HA -0.333 4.188 4.527 -0.010 0.000 0.299 199 F C 2.025 177.870 175.800 0.075 0.000 1.100 199 F CA 2.041 60.156 58.000 0.192 0.000 1.226 199 F CB -0.713 38.600 39.000 0.522 0.000 0.983 199 F HN 0.100 nan 8.300 nan 0.000 0.479 200 C N 0.656 119.991 119.300 0.059 0.000 2.425 200 C HA -0.064 4.389 4.460 -0.010 0.000 0.277 200 C C 3.170 177.864 174.990 -0.492 0.000 1.280 200 C CA 0.933 59.788 59.018 -0.271 0.000 1.744 200 C CB -1.967 25.755 27.740 -0.031 0.000 1.989 200 C HN 0.683 nan 8.230 nan 0.000 0.491 201 A N 0.079 122.810 122.820 -0.148 0.000 1.883 201 A HA -0.227 4.087 4.320 -0.010 0.000 0.217 201 A C 2.191 179.714 177.584 -0.102 0.000 1.186 201 A CA 1.677 53.696 52.037 -0.032 0.000 0.624 201 A CB -0.584 18.441 19.000 0.042 0.000 0.822 201 A HN 0.604 nan 8.150 nan 0.000 0.444 202 Q N -0.770 118.937 119.800 -0.155 0.000 2.084 202 Q HA -0.130 4.204 4.340 -0.010 0.000 0.202 202 Q C 2.243 178.101 176.000 -0.236 0.000 0.978 202 Q CA 1.503 57.209 55.803 -0.161 0.000 0.844 202 Q CB -0.446 28.202 28.738 -0.149 0.000 0.898 202 Q HN 0.749 nan 8.270 nan 0.000 0.426 203 M N -0.734 118.605 119.600 -0.435 0.000 2.086 203 M HA -0.190 4.284 4.480 -0.010 0.000 0.261 203 M C 1.975 178.170 176.300 -0.174 0.000 1.067 203 M CA 1.548 56.607 55.300 -0.402 0.000 1.116 203 M CB -0.747 31.502 32.600 -0.585 0.000 1.348 203 M HN 0.388 nan 8.290 nan 0.000 0.407 204 H N -0.654 118.369 119.070 -0.080 0.000 2.352 204 H HA -0.089 4.461 4.556 -0.011 0.000 0.299 204 H C 2.350 177.683 175.328 0.009 0.000 1.097 204 H CA 1.512 57.552 56.048 -0.012 0.000 1.311 204 H CB -0.074 29.693 29.762 0.008 0.000 1.377 204 H HN 0.334 nan 8.280 nan 0.000 0.504 205 S N 0.422 116.184 115.700 0.103 0.000 2.402 205 S HA -0.080 4.384 4.470 -0.010 0.000 0.229 205 S C 1.406 176.032 174.600 0.043 0.000 1.021 205 S CA 0.869 59.106 58.200 0.063 0.000 0.974 205 S CB 0.020 63.238 63.200 0.030 0.000 0.800 205 S HN 0.467 nan 8.310 nan 0.000 0.484 206 N N 2.288 120.996 118.700 0.013 0.000 2.251 206 N HA 0.082 4.816 4.740 -0.010 0.000 0.217 206 N C -0.413 175.116 175.510 0.032 0.000 1.124 206 N CA -0.096 52.956 53.050 0.003 0.000 0.843 206 N CB -0.145 38.314 38.487 -0.047 0.000 1.024 206 N HN 0.587 nan 8.380 nan 0.000 0.501 207 N N 0.925 119.676 118.700 0.086 0.000 2.353 207 N HA 0.248 4.982 4.740 -0.010 0.000 0.248 207 N C 0.547 176.168 175.510 0.184 0.000 1.240 207 N CA 0.540 53.673 53.050 0.139 0.000 0.862 207 N CB 0.603 39.228 38.487 0.231 0.000 1.086 207 N HN 0.114 nan 8.380 nan 0.000 0.453 208 G N 0.524 109.396 108.800 0.120 0.000 2.337 208 G HA2 0.171 4.124 3.960 -0.010 0.000 0.298 208 G HA3 0.171 4.124 3.960 -0.010 0.000 0.298 208 G C -2.583 172.259 174.900 -0.096 0.000 1.335 208 G CA -0.772 44.385 45.100 0.095 0.000 0.875 208 G HN 0.366 nan 8.290 nan 0.000 0.579 209 P HA -0.070 nan 4.420 nan 0.000 0.219 209 P C 1.696 178.896 177.300 -0.166 0.000 1.146 209 P CA 1.402 64.316 63.100 -0.309 0.000 0.808 209 P CB 0.291 31.500 31.700 -0.820 0.000 0.779 210 Q N 0.561 120.283 119.800 -0.130 0.000 2.061 210 Q HA -0.157 4.177 4.340 -0.010 0.000 0.204 210 Q C 1.768 177.734 176.000 -0.056 0.000 0.984 210 Q CA 1.625 57.381 55.803 -0.078 0.000 0.846 210 Q CB -0.984 27.717 28.738 -0.060 0.000 0.902 210 Q HN 0.379 nan 8.270 nan 0.000 0.421 211 I N -4.655 115.889 120.570 -0.043 0.000 3.883 211 I HA 0.449 4.613 4.170 -0.010 0.000 0.326 211 I C 0.978 177.164 176.117 0.115 0.000 1.283 211 I CA 0.407 61.697 61.300 -0.018 0.000 1.161 211 I CB -0.181 37.775 38.000 -0.074 0.000 1.012 211 I HN 0.220 nan 8.210 nan 0.000 0.421 212 G N 1.931 110.767 108.800 0.059 0.000 2.273 212 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.280 212 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.280 212 G C 0.067 175.005 174.900 0.064 0.000 1.047 212 G CA 0.583 45.726 45.100 0.070 0.000 0.869 212 G HN 0.716 nan 8.290 nan 0.000 0.502 213 S N -1.442 114.276 115.700 0.030 0.000 2.540 213 S HA 0.796 5.260 4.470 -0.010 0.000 0.275 213 S C 0.479 175.113 174.600 0.058 0.000 1.123 213 S CA 0.431 58.659 58.200 0.047 0.000 0.907 213 S CB 1.728 64.956 63.200 0.046 0.000 1.081 213 S HN 1.681 nan 8.310 nan 0.000 0.476 214 A N 3.434 126.340 122.820 0.143 0.000 2.470 214 A HA 0.468 4.782 4.320 -0.010 0.000 0.251 214 A C 0.112 177.886 177.584 0.316 0.000 1.245 214 A CA -0.056 52.175 52.037 0.322 0.000 0.932 214 A CB -0.003 19.355 19.000 0.597 0.000 1.037 214 A HN 0.765 nan 8.150 nan 0.000 0.522 215 V N 0.842 120.731 119.914 -0.042 0.000 2.493 215 V HA 0.399 4.512 4.120 -0.010 0.000 0.292 215 V C 1.559 177.771 176.094 0.197 0.000 1.016 215 V CA 1.428 63.624 62.300 -0.174 0.000 1.097 215 V CB -0.101 31.590 31.823 -0.219 0.000 0.947 215 V HN 1.139 nan 8.190 nan 0.000 0.479 216 G N 2.987 111.903 108.800 0.194 0.000 2.176 216 G HA2 -0.236 3.717 3.960 -0.010 0.000 0.232 216 G HA3 -0.236 3.717 3.960 -0.010 0.000 0.232 216 G C 0.386 175.397 174.900 0.186 0.000 0.986 216 G CA -0.056 45.107 45.100 0.106 0.000 0.643 216 G HN 1.273 nan 8.290 nan 0.000 0.522 217 C N -0.290 119.193 119.300 0.305 0.000 2.480 217 C HA 0.827 5.281 4.460 -0.010 0.000 0.358 217 C C 0.413 175.537 174.990 0.224 0.000 1.309 217 C CA -0.728 58.483 59.018 0.323 0.000 2.465 217 C CB 1.456 29.544 27.740 0.579 0.000 2.379 217 C HN 0.638 nan 8.230 nan 0.000 0.642 218 N N 1.377 120.173 118.700 0.161 0.000 2.569 218 N HA 0.400 5.134 4.740 -0.010 0.000 0.254 218 N C -1.899 173.649 175.510 0.062 0.000 1.004 218 N CA -2.261 50.838 53.050 0.081 0.000 0.904 218 N CB 1.398 39.910 38.487 0.043 0.000 1.165 218 N HN 0.379 nan 8.380 nan 0.000 0.513 219 P HA -0.141 nan 4.420 nan 0.000 0.216 219 P C 0.490 177.685 177.300 -0.175 0.000 1.154 219 P CA 1.274 64.232 63.100 -0.236 0.000 0.865 219 P CB 0.371 31.679 31.700 -0.654 0.000 0.789 220 D N -1.332 119.018 120.400 -0.083 0.000 2.172 220 D HA -0.146 4.488 4.640 -0.010 0.000 0.196 220 D C 1.616 178.045 176.300 0.215 0.000 0.999 220 D CA 1.612 55.692 54.000 0.133 0.000 0.856 220 D CB -0.316 40.628 40.800 0.240 0.000 0.934 220 D HN 0.171 nan 8.370 nan 0.000 0.453 221 V N -4.064 115.894 119.914 0.075 0.000 3.604 221 V HA 0.219 4.333 4.120 -0.010 0.000 0.277 221 V C 0.804 176.876 176.094 -0.037 0.000 1.399 221 V CA 0.263 62.552 62.300 -0.019 0.000 1.034 221 V CB 0.562 32.337 31.823 -0.080 0.000 0.824 221 V HN -0.166 nan 8.190 nan 0.000 0.439 222 D N -0.632 119.761 120.400 -0.011 0.000 2.366 222 D HA 0.039 4.673 4.640 -0.010 0.000 0.205 222 D C 1.663 177.824 176.300 -0.232 0.000 1.022 222 D CA 0.370 54.195 54.000 -0.292 0.000 0.868 222 D CB -0.063 40.470 40.800 -0.445 0.000 0.953 222 D HN 0.580 nan 8.370 nan 0.000 0.514 223 W N 1.499 122.729 121.300 -0.117 0.000 2.342 223 W HA -0.242 4.411 4.660 -0.011 0.000 0.297 223 W C 2.276 178.947 176.519 0.253 0.000 1.213 223 W CA 0.824 58.253 57.345 0.141 0.000 1.251 223 W CB 0.198 29.711 29.460 0.088 0.000 1.136 223 W HN 0.064 nan 8.180 nan 0.000 0.526 224 Q N 0.910 120.932 119.800 0.371 0.000 2.050 224 Q HA -0.230 4.104 4.340 -0.010 0.000 0.202 224 Q C 2.194 178.314 176.000 0.200 0.000 0.980 224 Q CA 2.021 58.026 55.803 0.338 0.000 0.840 224 Q CB -0.670 28.141 28.738 0.121 0.000 0.898 224 Q HN 0.122 nan 8.270 nan 0.000 0.424 225 R N -1.208 119.300 120.500 0.015 0.000 2.073 225 R HA -0.113 4.221 4.340 -0.010 0.000 0.234 225 R C 1.873 178.260 176.300 0.146 0.000 1.134 225 R CA 1.655 57.752 56.100 -0.004 0.000 0.952 225 R CB -0.290 29.916 30.300 -0.157 0.000 0.850 225 R HN 0.304 nan 8.270 nan 0.000 0.433 226 F N -0.075 119.962 119.950 0.145 0.000 2.146 226 F HA 0.130 4.651 4.527 -0.010 0.000 0.298 226 F C 2.423 178.238 175.800 0.024 0.000 1.096 226 F CA 0.963 59.032 58.000 0.115 0.000 1.275 226 F CB -1.405 37.652 39.000 0.094 0.000 1.008 226 F HN 0.185 nan 8.300 nan 0.000 0.480 227 G N 0.090 108.903 108.800 0.022 0.000 2.459 227 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.217 227 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.217 227 G C 1.745 176.396 174.900 -0.416 0.000 1.183 227 G CA 1.984 46.712 45.100 -0.620 0.000 0.776 227 G HN 0.412 nan 8.290 nan 0.000 0.552 228 T N -1.621 112.941 114.554 0.014 0.000 2.788 228 T HA -0.191 4.153 4.350 -0.010 0.000 0.268 228 T C 2.071 176.829 174.700 0.097 0.000 1.044 228 T CA 1.773 63.989 62.100 0.193 0.000 1.139 228 T CB -0.547 68.480 68.868 0.266 0.000 0.867 228 T HN 0.487 nan 8.240 nan 0.000 0.454 229 H N 0.515 119.586 119.070 0.002 0.000 2.319 229 H HA 0.003 4.553 4.556 -0.010 0.000 0.299 229 H C 1.663 176.923 175.328 -0.114 0.000 1.092 229 H CA 1.915 57.908 56.048 -0.092 0.000 1.302 229 H CB -0.562 29.084 29.762 -0.194 0.000 1.373 229 H HN 0.465 nan 8.280 nan 0.000 0.497 230 F N -0.134 119.816 119.950 0.000 0.000 2.335 230 F HA 0.144 4.665 4.527 -0.010 0.000 0.296 230 F C 2.654 178.424 175.800 -0.050 0.000 1.091 230 F CA 0.627 58.595 58.000 -0.053 0.000 1.399 230 F CB -0.342 38.507 39.000 -0.252 0.000 1.067 230 F HN 0.290 nan 8.300 nan 0.000 0.520 231 A N -0.483 122.368 122.820 0.053 0.000 2.259 231 A HA -0.222 4.091 4.320 -0.010 0.000 0.212 231 A C 2.011 179.607 177.584 0.019 0.000 1.178 231 A CA 1.211 53.278 52.037 0.049 0.000 0.734 231 A CB -0.847 18.226 19.000 0.122 0.000 0.774 231 A HN 0.520 nan 8.150 nan 0.000 0.481 232 Q N -1.728 118.048 119.800 -0.040 0.000 2.451 232 Q HA 0.041 4.375 4.340 -0.010 0.000 0.206 232 Q C -0.649 175.122 176.000 -0.381 0.000 0.947 232 Q CA 0.272 55.934 55.803 -0.234 0.000 0.937 232 Q CB 0.072 28.568 28.738 -0.402 0.000 1.025 232 Q HN 0.697 nan 8.270 nan 0.000 0.511 233 Y N -1.287 118.941 120.300 -0.119 0.000 2.567 233 Y HA 0.349 4.893 4.550 -0.010 0.000 0.333 233 Y C 1.053 176.904 175.900 -0.082 0.000 1.106 233 Y CA -0.922 57.120 58.100 -0.096 0.000 1.157 233 Y CB 1.080 39.497 38.460 -0.071 0.000 1.277 233 Y HN -0.210 nan 8.280 nan 0.000 0.490 234 R N 0.203 120.758 120.500 0.091 0.000 2.075 234 R HA 0.050 4.384 4.340 -0.010 0.000 0.226 234 R C -0.385 175.883 176.300 -0.052 0.000 1.114 234 R CA 0.857 56.963 56.100 0.009 0.000 0.972 234 R CB 0.030 30.332 30.300 0.004 0.000 0.869 234 R HN 0.554 nan 8.270 nan 0.000 0.437 235 N N 0.271 118.904 118.700 -0.112 0.000 2.314 235 N HA 0.346 5.080 4.740 -0.010 0.000 0.304 235 N C -1.312 173.833 175.510 -0.608 0.000 1.073 235 N CA -0.340 52.432 53.050 -0.463 0.000 0.822 235 N CB 2.967 41.037 38.487 -0.695 0.000 1.280 235 N HN -0.218 nan 8.380 nan 0.000 0.489 236 V N 1.396 120.845 119.914 -0.776 0.000 2.808 236 V HA 0.499 4.613 4.120 -0.010 0.000 0.308 236 V C -1.112 174.600 176.094 -0.636 0.000 1.099 236 V CA -0.827 61.152 62.300 -0.536 0.000 0.920 236 V CB 2.642 34.309 31.823 -0.260 0.000 1.014 236 V HN 0.567 nan 8.190 nan 0.000 0.425 237 W N 2.039 123.227 121.300 -0.188 0.000 2.619 237 W HA 0.378 5.033 4.660 -0.010 0.000 0.327 237 W C -0.671 175.708 176.519 -0.235 0.000 1.027 237 W CA -0.679 56.510 57.345 -0.260 0.000 1.233 237 W CB 2.035 31.144 29.460 -0.584 0.000 1.370 237 W HN 0.555 nan 8.180 nan 0.000 0.453 238 D N 3.326 123.762 120.400 0.059 0.000 2.441 238 D HA 0.272 4.905 4.640 -0.010 0.000 0.221 238 D C -0.538 175.794 176.300 0.055 0.000 1.156 238 D CA 0.063 54.085 54.000 0.037 0.000 0.896 238 D CB 0.894 41.729 40.800 0.057 0.000 1.028 238 D HN -0.078 nan 8.370 nan 0.000 0.509 239 V N 4.009 123.917 119.914 -0.011 0.000 2.439 239 V HA 0.263 4.377 4.120 -0.010 0.000 0.282 239 V C 0.396 176.419 176.094 -0.118 0.000 1.039 239 V CA -0.722 61.540 62.300 -0.063 0.000 0.913 239 V CB 1.733 33.383 31.823 -0.288 0.000 0.983 239 V HN 0.392 nan 8.190 nan 0.000 0.460 240 D N 2.496 122.821 120.400 -0.125 0.000 2.185 240 D HA 0.499 5.133 4.640 -0.010 0.000 0.247 240 D C -0.854 175.320 176.300 -0.210 0.000 1.027 240 D CA -0.056 53.884 54.000 -0.100 0.000 0.861 240 D CB 1.983 42.762 40.800 -0.036 0.000 1.202 240 D HN 0.421 nan 8.370 nan 0.000 0.453 241 Y N -0.130 120.179 120.300 0.014 0.000 2.567 241 Y HA 0.353 4.896 4.550 -0.011 0.000 0.333 241 Y C 0.717 176.655 175.900 0.063 0.000 1.106 241 Y CA -0.762 57.378 58.100 0.067 0.000 1.157 241 Y CB 1.587 40.166 38.460 0.199 0.000 1.277 241 Y HN 0.154 nan 8.280 nan 0.000 0.490 242 S N 0.342 116.190 115.700 0.247 0.000 2.478 242 S HA 0.630 5.094 4.470 -0.010 0.000 0.312 242 S C 0.005 174.684 174.600 0.130 0.000 1.094 242 S CA -0.459 57.826 58.200 0.142 0.000 1.081 242 S CB 1.245 64.489 63.200 0.073 0.000 1.007 242 S HN 1.470 nan 8.310 nan 0.000 0.475 243 A N 1.660 124.536 122.820 0.093 0.000 2.791 243 A HA -0.221 4.092 4.320 -0.010 0.000 0.292 243 A C 0.669 178.261 177.584 0.014 0.000 1.487 243 A CA 0.759 52.815 52.037 0.032 0.000 0.760 243 A CB -2.676 16.304 19.000 -0.032 0.000 1.031 243 A HN 1.317 nan 8.150 nan 0.000 0.503 244 F N 0.721 120.619 119.950 -0.087 0.000 2.027 244 F HA -0.273 4.248 4.527 -0.010 0.000 0.297 244 F C 2.040 177.561 175.800 -0.466 0.000 1.129 244 F CA 2.771 60.618 58.000 -0.256 0.000 1.195 244 F CB -0.170 38.705 39.000 -0.209 0.000 0.960 244 F HN 0.559 nan 8.300 nan 0.000 0.485 245 D N 0.100 120.456 120.400 -0.073 0.000 2.160 245 D HA -0.278 4.356 4.640 -0.010 0.000 0.189 245 D C 2.252 178.460 176.300 -0.153 0.000 1.003 245 D CA 2.008 55.988 54.000 -0.034 0.000 0.846 245 D CB -0.615 40.264 40.800 0.131 0.000 0.949 245 D HN 0.408 nan 8.370 nan 0.000 0.446 246 A N 0.873 123.619 122.820 -0.124 0.000 1.969 246 A HA -0.137 4.176 4.320 -0.010 0.000 0.218 246 A C 1.769 179.284 177.584 -0.115 0.000 1.169 246 A CA 1.098 53.083 52.037 -0.087 0.000 0.635 246 A CB -0.243 18.659 19.000 -0.163 0.000 0.810 246 A HN 0.192 nan 8.150 nan 0.000 0.445 247 N N 0.259 118.809 118.700 -0.251 0.000 2.383 247 N HA -0.014 4.719 4.740 -0.010 0.000 0.192 247 N C -0.573 174.790 175.510 -0.244 0.000 1.141 247 N CA 0.125 53.046 53.050 -0.214 0.000 0.851 247 N CB -0.130 38.253 38.487 -0.173 0.000 0.976 247 N HN 0.492 nan 8.380 nan 0.000 0.465 248 H N 1.008 120.003 119.070 -0.125 0.000 3.017 248 H HA 0.037 4.587 4.556 -0.010 0.000 0.276 248 H C 0.900 176.176 175.328 -0.088 0.000 1.062 248 H CA -0.483 55.498 56.048 -0.112 0.000 1.486 248 H CB 0.089 29.778 29.762 -0.122 0.000 1.507 248 H HN 0.212 nan 8.280 nan 0.000 0.508 249 C N 2.508 121.804 119.300 -0.007 0.000 2.539 249 C HA 0.232 4.686 4.460 -0.010 0.000 0.392 249 C C 2.071 177.011 174.990 -0.084 0.000 1.269 249 C CA -0.300 58.681 59.018 -0.061 0.000 2.250 249 C CB 0.421 28.093 27.740 -0.113 0.000 2.584 249 C HN 0.857 nan 8.230 nan 0.000 0.589 250 S N 1.889 117.554 115.700 -0.059 0.000 2.365 250 S HA -0.232 4.232 4.470 -0.010 0.000 0.225 250 S C 1.207 175.742 174.600 -0.109 0.000 1.039 250 S CA 2.053 60.221 58.200 -0.054 0.000 1.033 250 S CB -0.631 62.554 63.200 -0.026 0.000 0.887 250 S HN 0.905 nan 8.310 nan 0.000 0.447 251 D N 2.643 122.962 120.400 -0.135 0.000 2.177 251 D HA -0.190 4.444 4.640 -0.010 0.000 0.189 251 D C 2.327 178.434 176.300 -0.323 0.000 1.002 251 D CA 1.884 55.772 54.000 -0.187 0.000 0.845 251 D CB -0.904 39.775 40.800 -0.202 0.000 0.960 251 D HN 0.519 nan 8.370 nan 0.000 0.447 252 A N 0.725 123.252 122.820 -0.487 0.000 1.865 252 A HA -0.210 4.104 4.320 -0.010 0.000 0.217 252 A C 2.407 179.723 177.584 -0.447 0.000 1.191 252 A CA 2.105 53.650 52.037 -0.819 0.000 0.623 252 A CB -0.691 17.893 19.000 -0.692 0.000 0.826 252 A HN 0.194 nan 8.150 nan 0.000 0.444 253 M N -0.474 118.914 119.600 -0.353 0.000 2.065 253 M HA -0.188 4.285 4.480 -0.010 0.000 0.259 253 M C 1.921 177.876 176.300 -0.574 0.000 1.069 253 M CA 1.652 56.626 55.300 -0.543 0.000 1.110 253 M CB -0.654 31.763 32.600 -0.306 0.000 1.328 253 M HN 0.401 nan 8.290 nan 0.000 0.405 254 N N 0.606 119.192 118.700 -0.190 0.000 2.205 254 N HA -0.099 4.634 4.740 -0.010 0.000 0.186 254 N C 1.582 177.107 175.510 0.026 0.000 1.015 254 N CA 1.358 54.413 53.050 0.009 0.000 0.862 254 N CB -0.279 38.227 38.487 0.032 0.000 0.986 254 N HN 0.426 nan 8.380 nan 0.000 0.429 255 I N 0.278 120.834 120.570 -0.023 0.000 2.480 255 I HA -0.119 4.044 4.170 -0.010 0.000 0.251 255 I C 2.445 178.662 176.117 0.166 0.000 1.124 255 I CA 0.423 61.789 61.300 0.109 0.000 1.444 255 I CB -0.096 38.012 38.000 0.180 0.000 1.098 255 I HN 0.109 nan 8.210 nan 0.000 0.428 256 M N 0.938 120.596 119.600 0.097 0.000 2.086 256 M HA -0.216 4.257 4.480 -0.010 0.000 0.261 256 M C 2.303 178.699 176.300 0.161 0.000 1.067 256 M CA 2.237 57.579 55.300 0.071 0.000 1.116 256 M CB -0.430 32.118 32.600 -0.086 0.000 1.348 256 M HN 0.086 nan 8.290 nan 0.000 0.407 257 F N 1.260 121.329 119.950 0.199 0.000 2.126 257 F HA -0.181 4.339 4.527 -0.011 0.000 0.299 257 F C 2.370 178.303 175.800 0.222 0.000 1.096 257 F CA 1.494 59.630 58.000 0.227 0.000 1.255 257 F CB -1.364 37.681 39.000 0.075 0.000 0.997 257 F HN 0.312 nan 8.300 nan 0.000 0.479 258 E N -0.347 120.053 120.200 0.335 0.000 2.153 258 E HA -0.171 4.173 4.350 -0.010 0.000 0.194 258 E C 2.020 178.752 176.600 0.219 0.000 0.988 258 E CA 1.195 57.737 56.400 0.237 0.000 0.811 258 E CB -0.086 29.719 29.700 0.176 0.000 0.746 258 E HN 0.341 nan 8.360 nan 0.000 0.466 259 E N -0.058 120.277 120.200 0.224 0.000 2.216 259 E HA -0.019 4.325 4.350 -0.010 0.000 0.192 259 E C 2.076 178.851 176.600 0.291 0.000 0.973 259 E CA 0.428 56.963 56.400 0.224 0.000 0.851 259 E CB 0.377 30.188 29.700 0.185 0.000 0.804 259 E HN 0.101 nan 8.360 nan 0.000 0.477 260 V N -0.073 119.953 119.914 0.185 0.000 3.174 260 V HA -0.005 4.108 4.120 -0.010 0.000 0.254 260 V C 0.762 176.695 176.094 -0.268 0.000 1.120 260 V CA 0.854 63.119 62.300 -0.059 0.000 1.114 260 V CB -0.183 31.414 31.823 -0.376 0.000 0.756 260 V HN 0.082 nan 8.190 nan 0.000 0.467 261 F N 0.381 120.360 119.950 0.049 0.000 2.908 261 F HA 0.423 4.944 4.527 -0.010 0.000 0.328 261 F C 1.037 176.858 175.800 0.036 0.000 1.211 261 F CA -0.698 57.080 58.000 -0.370 0.000 1.291 261 F CB 0.006 38.584 39.000 -0.703 0.000 0.962 261 F HN -0.067 nan 8.300 nan 0.000 0.505 262 R N -0.214 120.492 120.500 0.343 0.000 2.679 262 R HA 0.141 4.475 4.340 -0.010 0.000 0.269 262 R C 1.641 178.060 176.300 0.198 0.000 1.076 262 R CA 0.613 56.809 56.100 0.160 0.000 1.160 262 R CB 0.374 30.619 30.300 -0.092 0.000 1.054 262 R HN 0.284 nan 8.270 nan 0.000 0.507 263 T N -1.925 112.687 114.554 0.096 0.000 2.915 263 T HA -0.162 4.182 4.350 -0.010 0.000 0.269 263 T C 1.397 176.085 174.700 -0.020 0.000 1.071 263 T CA 1.361 63.509 62.100 0.079 0.000 1.132 263 T CB -0.242 68.640 68.868 0.024 0.000 0.878 263 T HN 0.780 nan 8.240 nan 0.000 0.479 264 E N 0.336 120.448 120.200 -0.148 0.000 2.265 264 E HA -0.092 4.252 4.350 -0.010 0.000 0.196 264 E C 1.035 177.500 176.600 -0.224 0.000 0.996 264 E CA 0.685 56.946 56.400 -0.232 0.000 0.832 264 E CB -0.564 28.925 29.700 -0.352 0.000 0.756 264 E HN 0.534 nan 8.360 nan 0.000 0.491 265 F N 0.534 120.439 119.950 -0.076 0.000 2.797 265 F HA 0.337 4.857 4.527 -0.011 0.000 0.302 265 F C 1.719 177.299 175.800 -0.365 0.000 1.130 265 F CA 0.419 58.263 58.000 -0.260 0.000 1.387 265 F CB 0.728 39.445 39.000 -0.472 0.000 1.107 265 F HN 0.260 nan 8.300 nan 0.000 0.577 266 G N -0.824 107.921 108.800 -0.091 0.000 2.201 266 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.212 266 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.212 266 G C 0.272 175.068 174.900 -0.174 0.000 0.994 266 G CA -0.678 44.319 45.100 -0.171 0.000 0.644 266 G HN 0.158 nan 8.290 nan 0.000 0.508 267 F N 2.225 122.224 119.950 0.081 0.000 2.459 267 F HA 0.456 4.977 4.527 -0.010 0.000 0.346 267 F C 1.367 177.233 175.800 0.109 0.000 1.128 267 F CA -0.517 57.557 58.000 0.123 0.000 1.268 267 F CB 0.483 39.593 39.000 0.183 0.000 1.161 267 F HN 0.089 nan 8.300 nan 0.000 0.583 268 H N 4.600 123.809 119.070 0.231 0.000 2.815 268 H HA 0.049 4.599 4.556 -0.011 0.000 0.350 268 H C -1.754 173.667 175.328 0.155 0.000 1.080 268 H CA -1.466 54.664 56.048 0.136 0.000 1.433 268 H CB 1.457 31.268 29.762 0.082 0.000 1.432 268 H HN 0.292 nan 8.280 nan 0.000 0.592 269 P HA -0.109 nan 4.420 nan 0.000 0.223 269 P C 0.725 178.183 177.300 0.262 0.000 1.144 269 P CA 1.030 64.185 63.100 0.091 0.000 0.783 269 P CB 0.366 32.033 31.700 -0.054 0.000 0.771 270 N N -1.104 117.901 118.700 0.508 0.000 2.467 270 N HA 0.051 4.785 4.740 -0.010 0.000 0.184 270 N C 1.526 177.238 175.510 0.336 0.000 1.106 270 N CA 0.623 53.933 53.050 0.434 0.000 0.892 270 N CB -0.597 38.155 38.487 0.442 0.000 0.969 270 N HN 0.025 nan 8.380 nan 0.000 0.454 271 A N 0.974 123.919 122.820 0.209 0.000 1.858 271 A HA -0.195 4.119 4.320 -0.010 0.000 0.216 271 A C 2.090 179.582 177.584 -0.153 0.000 1.190 271 A CA 1.619 53.640 52.037 -0.026 0.000 0.617 271 A CB -0.605 18.360 19.000 -0.059 0.000 0.827 271 A HN 0.429 nan 8.150 nan 0.000 0.443 272 E N -1.727 118.462 120.200 -0.018 0.000 2.110 272 E HA -0.259 4.085 4.350 -0.010 0.000 0.193 272 E C 1.821 178.426 176.600 0.008 0.000 0.988 272 E CA 1.465 57.861 56.400 -0.008 0.000 0.804 272 E CB -0.288 29.492 29.700 0.132 0.000 0.745 272 E HN 0.788 nan 8.360 nan 0.000 0.458 273 W N 0.546 121.826 121.300 -0.034 0.000 2.418 273 W HA -0.116 4.538 4.660 -0.010 0.000 0.292 273 W C 1.922 178.420 176.519 -0.035 0.000 1.213 273 W CA 0.964 58.306 57.345 -0.004 0.000 1.283 273 W CB -0.210 29.275 29.460 0.042 0.000 1.119 273 W HN 0.172 nan 8.180 nan 0.000 0.542 274 I N 0.716 121.270 120.570 -0.027 0.000 2.286 274 I HA -0.214 3.950 4.170 -0.010 0.000 0.245 274 I C 2.224 178.105 176.117 -0.392 0.000 1.104 274 I CA 1.687 62.825 61.300 -0.269 0.000 1.397 274 I CB -0.845 37.142 38.000 -0.022 0.000 1.072 274 I HN 0.015 nan 8.210 nan 0.000 0.417 275 L N 0.017 120.926 121.223 -0.524 0.000 2.046 275 L HA -0.226 4.108 4.340 -0.010 0.000 0.208 275 L C 2.392 178.803 176.870 -0.764 0.000 1.077 275 L CA 1.407 55.726 54.840 -0.868 0.000 0.747 275 L CB -0.806 40.277 42.059 -1.628 0.000 0.896 275 L HN 0.126 nan 8.230 nan 0.000 0.432 276 K N -0.290 119.783 120.400 -0.545 0.000 2.360 276 K HA -0.140 4.174 4.320 -0.010 0.000 0.201 276 K C 1.868 178.356 176.600 -0.186 0.000 1.046 276 K CA 1.631 57.800 56.287 -0.197 0.000 0.945 276 K CB -0.235 32.206 32.500 -0.099 0.000 0.750 276 K HN 0.482 nan 8.250 nan 0.000 0.464 277 T N -1.613 112.772 114.554 -0.282 0.000 3.160 277 T HA 0.067 4.411 4.350 -0.010 0.000 0.257 277 T C 1.452 176.219 174.700 0.111 0.000 1.147 277 T CA 0.288 62.315 62.100 -0.123 0.000 1.064 277 T CB -0.081 68.765 68.868 -0.037 0.000 0.949 277 T HN 0.091 nan 8.240 nan 0.000 0.526 278 L N 0.113 121.378 121.223 0.070 0.000 2.529 278 L HA 0.208 4.541 4.340 -0.010 0.000 0.223 278 L C 2.415 179.364 176.870 0.132 0.000 1.113 278 L CA -0.076 54.844 54.840 0.134 0.000 0.861 278 L CB -0.158 41.969 42.059 0.113 0.000 1.012 278 L HN 0.160 nan 8.230 nan 0.000 0.461 279 V N 0.153 120.132 119.914 0.108 0.000 2.231 279 V HA -0.195 3.918 4.120 -0.010 0.000 0.240 279 V C 0.640 176.763 176.094 0.049 0.000 1.039 279 V CA 1.414 63.776 62.300 0.102 0.000 0.998 279 V CB -0.440 31.439 31.823 0.094 0.000 0.639 279 V HN 0.515 nan 8.190 nan 0.000 0.451 280 N N 1.106 119.802 118.700 -0.007 0.000 2.500 280 N HA 0.370 5.104 4.740 -0.010 0.000 0.236 280 N C -0.464 174.984 175.510 -0.105 0.000 1.022 280 N CA -0.131 52.892 53.050 -0.045 0.000 0.935 280 N CB 0.864 39.314 38.487 -0.062 0.000 1.147 280 N HN 0.560 nan 8.380 nan 0.000 0.512 281 T N -1.477 113.040 114.554 -0.063 0.000 2.932 281 T HA 0.353 4.696 4.350 -0.010 0.000 0.289 281 T C -0.401 174.216 174.700 -0.139 0.000 1.039 281 T CA -1.003 60.995 62.100 -0.170 0.000 1.024 281 T CB 2.291 71.078 68.868 -0.135 0.000 1.090 281 T HN 0.362 nan 8.240 nan 0.000 0.496 282 E N 0.904 120.934 120.200 -0.283 0.000 2.151 282 E HA 0.218 4.562 4.350 -0.010 0.000 0.275 282 E C -0.993 175.457 176.600 -0.250 0.000 0.936 282 E CA -0.813 55.475 56.400 -0.186 0.000 0.777 282 E CB 0.667 30.244 29.700 -0.205 0.000 1.108 282 E HN 0.711 nan 8.360 nan 0.000 0.401 283 H N 2.535 121.549 119.070 -0.094 0.000 2.511 283 H HA 0.409 4.959 4.556 -0.011 0.000 0.328 283 H C -0.780 174.534 175.328 -0.023 0.000 1.044 283 H CA -0.786 55.245 56.048 -0.029 0.000 1.212 283 H CB 1.776 31.538 29.762 -0.001 0.000 1.428 283 H HN 0.534 nan 8.280 nan 0.000 0.483 284 A N 4.368 127.236 122.820 0.079 0.000 2.260 284 A HA 0.318 4.632 4.320 -0.010 0.000 0.308 284 A C -1.316 176.346 177.584 0.131 0.000 1.254 284 A CA -0.438 51.631 52.037 0.052 0.000 0.874 284 A CB 0.102 19.090 19.000 -0.020 0.000 1.153 284 A HN 0.698 nan 8.150 nan 0.000 0.527 285 Y N 2.288 122.596 120.300 0.012 0.000 2.329 285 Y HA 0.419 4.962 4.550 -0.012 0.000 0.328 285 Y C 0.631 176.527 175.900 -0.006 0.000 0.992 285 Y CA -0.131 57.996 58.100 0.044 0.000 1.151 285 Y CB 0.777 39.376 38.460 0.231 0.000 1.150 285 Y HN 1.106 nan 8.280 nan 0.000 0.450 286 E N 1.671 121.543 120.200 -0.547 0.000 3.422 286 E HA -0.441 3.903 4.350 -0.010 0.000 0.426 286 E C 0.238 176.710 176.600 -0.213 0.000 1.588 286 E CA 2.156 58.288 56.400 -0.447 0.000 1.437 286 E CB -0.681 28.691 29.700 -0.546 0.000 1.496 286 E HN 0.826 nan 8.360 nan 0.000 0.445 287 N N 1.527 120.141 118.700 -0.144 0.000 2.398 287 N HA 0.038 4.771 4.740 -0.010 0.000 0.188 287 N C -0.500 174.991 175.510 -0.033 0.000 1.122 287 N CA 0.623 53.627 53.050 -0.078 0.000 0.866 287 N CB 0.202 38.652 38.487 -0.062 0.000 0.970 287 N HN 0.151 nan 8.380 nan 0.000 0.462 288 K N 1.005 121.410 120.400 0.008 0.000 2.159 288 K HA 0.353 4.667 4.320 -0.010 0.000 0.266 288 K C -0.175 176.424 176.600 -0.003 0.000 0.975 288 K CA -0.616 55.683 56.287 0.020 0.000 0.865 288 K CB 1.478 34.025 32.500 0.079 0.000 1.087 288 K HN -0.260 nan 8.250 nan 0.000 0.446 289 R N 3.190 123.663 120.500 -0.046 0.000 2.360 289 R HA 0.460 4.794 4.340 -0.010 0.000 0.318 289 R C -0.576 175.664 176.300 -0.100 0.000 0.950 289 R CA -0.505 55.559 56.100 -0.060 0.000 0.837 289 R CB 0.630 30.891 30.300 -0.065 0.000 1.165 289 R HN 0.613 nan 8.270 nan 0.000 0.458 290 I N 2.074 122.576 120.570 -0.114 0.000 2.410 290 I HA 0.233 4.397 4.170 -0.010 0.000 0.286 290 I C 0.023 176.071 176.117 -0.114 0.000 1.009 290 I CA -0.570 60.619 61.300 -0.184 0.000 1.111 290 I CB 2.286 40.054 38.000 -0.387 0.000 1.262 290 I HN 0.258 nan 8.210 nan 0.000 0.443 291 T N 5.882 120.363 114.554 -0.123 0.000 2.780 291 T HA 0.466 4.809 4.350 -0.010 0.000 0.294 291 T C 0.019 174.644 174.700 -0.125 0.000 0.949 291 T CA -0.316 61.727 62.100 -0.095 0.000 1.074 291 T CB 1.297 70.105 68.868 -0.100 0.000 0.910 291 T HN 0.198 nan 8.240 nan 0.000 0.501 292 V N 3.558 123.417 119.914 -0.092 0.000 2.864 292 V HA 0.484 4.598 4.120 -0.010 0.000 0.314 292 V C -0.155 175.891 176.094 -0.080 0.000 1.073 292 V CA -0.992 61.209 62.300 -0.164 0.000 0.956 292 V CB 2.179 33.803 31.823 -0.331 0.000 1.023 292 V HN 0.818 nan 8.190 nan 0.000 0.435 293 E N 1.967 122.121 120.200 -0.076 0.000 2.191 293 E HA 0.610 4.954 4.350 -0.010 0.000 0.263 293 E C 0.114 176.711 176.600 -0.006 0.000 0.881 293 E CA -0.124 56.256 56.400 -0.034 0.000 0.757 293 E CB 2.010 31.687 29.700 -0.039 0.000 1.147 293 E HN 1.148 nan 8.360 nan 0.000 0.414 294 G N 1.734 110.547 108.800 0.021 0.000 2.758 294 G HA2 0.232 4.186 3.960 -0.010 0.000 0.686 294 G HA3 0.232 4.186 3.960 -0.010 0.000 0.686 294 G C 0.133 175.088 174.900 0.091 0.000 1.389 294 G CA -0.364 44.763 45.100 0.044 0.000 0.845 294 G HN 1.093 nan 8.290 nan 0.000 0.572 295 G N -1.250 107.624 108.800 0.124 0.000 2.895 295 G HA2 0.311 4.264 3.960 -0.010 0.000 0.686 295 G HA3 0.311 4.264 3.960 -0.010 0.000 0.686 295 G C -0.366 174.663 174.900 0.216 0.000 1.108 295 G CA 0.230 45.431 45.100 0.169 0.000 0.761 295 G HN 2.112 nan 8.290 nan 0.000 0.611 296 I N 4.120 124.853 120.570 0.273 0.000 2.342 296 I HA 0.527 4.691 4.170 -0.010 0.000 0.291 296 I C -1.779 174.485 176.117 0.244 0.000 1.010 296 I CA -2.678 58.776 61.300 0.257 0.000 1.308 296 I CB 1.301 39.461 38.000 0.266 0.000 1.400 296 I HN 0.310 nan 8.210 nan 0.000 0.488 297 P HA -0.015 nan 4.420 nan 0.000 0.258 297 P C -0.745 176.681 177.300 0.210 0.000 1.187 297 P CA 0.115 63.365 63.100 0.250 0.000 0.767 297 P CB 0.283 32.100 31.700 0.195 0.000 0.770 298 S N 4.276 120.104 115.700 0.212 0.000 2.437 298 S HA 0.426 4.889 4.470 -0.010 0.000 0.304 298 S C 0.638 175.339 174.600 0.168 0.000 1.167 298 S CA 0.501 58.810 58.200 0.182 0.000 1.106 298 S CB -1.582 61.714 63.200 0.160 0.000 1.099 298 S HN 0.819 nan 8.310 nan 0.000 0.524 299 G N 3.116 112.009 108.800 0.156 0.000 2.858 299 G HA2 -0.055 3.898 3.960 -0.010 0.000 0.272 299 G HA3 -0.055 3.898 3.960 -0.010 0.000 0.272 299 G C -0.172 174.804 174.900 0.127 0.000 1.003 299 G CA -0.569 44.614 45.100 0.139 0.000 1.241 299 G HN 1.472 nan 8.290 nan 0.000 0.569 300 C N 0.878 120.248 119.300 0.116 0.000 2.688 300 C HA 0.495 4.949 4.460 -0.010 0.000 0.363 300 C C 0.498 175.537 174.990 0.082 0.000 0.779 300 C CA -0.335 58.741 59.018 0.096 0.000 2.674 300 C CB -1.343 26.446 27.740 0.082 0.000 1.347 300 C HN 2.588 nan 8.230 nan 0.000 0.618 301 S N -1.013 114.750 115.700 0.106 0.000 4.683 301 S HA 0.410 4.873 4.470 -0.010 0.000 0.038 301 S C 0.244 174.906 174.600 0.102 0.000 0.861 301 S CA 0.389 58.652 58.200 0.105 0.000 0.890 301 S CB -1.094 62.159 63.200 0.088 0.000 0.373 301 S HN 2.567 nan 8.310 nan 0.000 0.802 302 A N -0.388 122.502 122.820 0.117 0.000 2.596 302 A HA -0.238 4.076 4.320 -0.010 0.000 0.300 302 A C 1.671 179.350 177.584 0.158 0.000 1.495 302 A CA 1.846 53.970 52.037 0.144 0.000 0.769 302 A CB -2.520 16.564 19.000 0.139 0.000 1.047 302 A HN 1.604 nan 8.150 nan 0.000 0.436 303 T N -0.751 113.897 114.554 0.157 0.000 2.746 303 T HA -0.100 4.244 4.350 -0.010 0.000 0.267 303 T C 2.158 176.969 174.700 0.184 0.000 1.039 303 T CA 2.300 64.504 62.100 0.172 0.000 1.142 303 T CB -0.167 68.804 68.868 0.172 0.000 0.866 303 T HN 0.800 nan 8.240 nan 0.000 0.444 304 S N 0.577 116.379 115.700 0.170 0.000 2.368 304 S HA 0.027 4.491 4.470 -0.010 0.000 0.225 304 S C 1.924 176.582 174.600 0.097 0.000 1.030 304 S CA 1.084 59.363 58.200 0.133 0.000 0.999 304 S CB -0.299 62.952 63.200 0.086 0.000 0.844 304 S HN 0.456 nan 8.310 nan 0.000 0.459 305 I N 1.130 121.779 120.570 0.132 0.000 2.315 305 I HA -0.129 4.035 4.170 -0.010 0.000 0.248 305 I C 1.923 178.171 176.117 0.219 0.000 1.117 305 I CA 0.976 62.373 61.300 0.162 0.000 1.404 305 I CB -0.270 37.861 38.000 0.219 0.000 1.071 305 I HN 0.246 nan 8.210 nan 0.000 0.419 306 I N 0.585 121.293 120.570 0.229 0.000 2.179 306 I HA -0.290 3.874 4.170 -0.010 0.000 0.242 306 I C 2.108 178.295 176.117 0.117 0.000 1.088 306 I CA 1.232 62.665 61.300 0.222 0.000 1.357 306 I CB -0.551 37.591 38.000 0.236 0.000 1.051 306 I HN 0.282 nan 8.210 nan 0.000 0.409 307 N N 0.377 119.175 118.700 0.162 0.000 2.223 307 N HA -0.123 4.611 4.740 -0.010 0.000 0.185 307 N C 1.829 177.487 175.510 0.247 0.000 1.016 307 N CA 1.545 54.763 53.050 0.279 0.000 0.863 307 N CB -0.389 38.347 38.487 0.416 0.000 0.983 307 N HN 0.322 nan 8.380 nan 0.000 0.429 308 T N 1.330 115.965 114.554 0.136 0.000 2.770 308 T HA 0.093 4.437 4.350 -0.010 0.000 0.263 308 T C 2.119 176.840 174.700 0.034 0.000 1.039 308 T CA 0.452 62.599 62.100 0.078 0.000 1.142 308 T CB -0.062 68.836 68.868 0.050 0.000 0.868 308 T HN 0.137 nan 8.240 nan 0.000 0.435 309 I N 0.943 121.553 120.570 0.068 0.000 2.163 309 I HA -0.178 3.986 4.170 -0.010 0.000 0.243 309 I C 2.320 178.317 176.117 -0.200 0.000 1.085 309 I CA 1.298 62.607 61.300 0.016 0.000 1.347 309 I CB -0.433 37.684 38.000 0.196 0.000 1.044 309 I HN 0.190 nan 8.210 nan 0.000 0.408 310 L N 0.243 121.354 121.223 -0.187 0.000 2.042 310 L HA -0.289 4.045 4.340 -0.010 0.000 0.210 310 L C 2.335 178.896 176.870 -0.515 0.000 1.076 310 L CA 1.864 56.440 54.840 -0.441 0.000 0.749 310 L CB -0.793 40.891 42.059 -0.624 0.000 0.893 310 L HN 0.398 nan 8.230 nan 0.000 0.432 311 N N -0.209 118.431 118.700 -0.100 0.000 2.104 311 N HA -0.222 4.511 4.740 -0.010 0.000 0.190 311 N C 1.701 177.257 175.510 0.076 0.000 1.024 311 N CA 1.157 54.283 53.050 0.127 0.000 0.853 311 N CB 0.068 38.617 38.487 0.105 0.000 1.008 311 N HN 0.357 nan 8.380 nan 0.000 0.424 312 N N 0.723 119.340 118.700 -0.139 0.000 2.069 312 N HA -0.137 4.596 4.740 -0.010 0.000 0.191 312 N C 1.778 177.150 175.510 -0.230 0.000 1.031 312 N CA 1.155 54.051 53.050 -0.258 0.000 0.852 312 N CB -0.140 37.854 38.487 -0.822 0.000 1.018 312 N HN 0.372 nan 8.380 nan 0.000 0.423 313 I N 0.205 120.562 120.570 -0.355 0.000 2.546 313 I HA -0.203 3.961 4.170 -0.010 0.000 0.255 313 I C 1.740 177.872 176.117 0.026 0.000 1.163 313 I CA 0.596 61.742 61.300 -0.257 0.000 1.457 313 I CB -0.272 37.472 38.000 -0.427 0.000 1.092 313 I HN 0.055 nan 8.210 nan 0.000 0.434 314 Y N 0.772 121.133 120.300 0.102 0.000 2.200 314 Y HA -0.130 4.414 4.550 -0.010 0.000 0.290 314 Y C 2.623 178.613 175.900 0.150 0.000 1.137 314 Y CA 0.652 58.898 58.100 0.244 0.000 1.163 314 Y CB -1.101 37.707 38.460 0.580 0.000 0.988 314 Y HN -0.043 nan 8.280 nan 0.000 0.518 315 V N -0.407 119.744 119.914 0.394 0.000 2.358 315 V HA -0.224 3.890 4.120 -0.010 0.000 0.246 315 V C 2.330 178.394 176.094 -0.050 0.000 1.047 315 V CA 1.315 63.744 62.300 0.215 0.000 1.035 315 V CB -0.862 31.073 31.823 0.186 0.000 0.658 315 V HN 0.274 nan 8.190 nan 0.000 0.452 316 L N -0.354 120.910 121.223 0.068 0.000 2.141 316 L HA -0.133 4.201 4.340 -0.010 0.000 0.209 316 L C 2.258 179.136 176.870 0.012 0.000 1.094 316 L CA 1.972 56.865 54.840 0.088 0.000 0.763 316 L CB -0.938 41.227 42.059 0.176 0.000 0.908 316 L HN 0.507 nan 8.230 nan 0.000 0.437 317 Y N -0.104 120.128 120.300 -0.114 0.000 2.220 317 Y HA -0.003 4.541 4.550 -0.010 0.000 0.291 317 Y C 2.302 178.070 175.900 -0.220 0.000 1.129 317 Y CA 1.524 59.548 58.100 -0.126 0.000 1.161 317 Y CB -0.499 37.932 38.460 -0.047 0.000 0.997 317 Y HN 0.175 nan 8.280 nan 0.000 0.522 318 A N 1.122 123.760 122.820 -0.303 0.000 1.845 318 A HA -0.172 4.142 4.320 -0.010 0.000 0.215 318 A C 2.292 179.543 177.584 -0.554 0.000 1.195 318 A CA 2.014 53.705 52.037 -0.576 0.000 0.616 318 A CB -1.299 17.156 19.000 -0.909 0.000 0.832 318 A HN 0.557 nan 8.150 nan 0.000 0.443 319 L N -1.009 119.966 121.223 -0.414 0.000 2.013 319 L HA -0.256 4.078 4.340 -0.010 0.000 0.212 319 L C 2.887 179.623 176.870 -0.223 0.000 1.073 319 L CA 1.834 56.501 54.840 -0.288 0.000 0.753 319 L CB -0.513 41.395 42.059 -0.252 0.000 0.890 319 L HN 0.371 nan 8.230 nan 0.000 0.432 320 R N -0.507 119.852 120.500 -0.235 0.000 2.152 320 R HA -0.151 4.183 4.340 -0.010 0.000 0.232 320 R C 2.308 178.419 176.300 -0.315 0.000 1.117 320 R CA 0.922 56.899 56.100 -0.205 0.000 0.981 320 R CB -0.244 29.967 30.300 -0.150 0.000 0.870 320 R HN 0.281 nan 8.270 nan 0.000 0.451 321 R N -0.658 119.535 120.500 -0.512 0.000 2.276 321 R HA -0.109 4.225 4.340 -0.010 0.000 0.203 321 R C 1.402 177.328 176.300 -0.623 0.000 1.017 321 R CA 1.087 56.846 56.100 -0.569 0.000 1.010 321 R CB 0.085 29.952 30.300 -0.721 0.000 0.900 321 R HN 0.285 nan 8.270 nan 0.000 0.469 322 H N -2.089 116.506 119.070 -0.792 0.000 2.657 322 H HA 0.225 4.775 4.556 -0.010 0.000 0.262 322 H C -0.694 174.217 175.328 -0.695 0.000 0.965 322 H CA 0.117 55.667 56.048 -0.830 0.000 1.184 322 H CB 0.428 29.546 29.762 -1.073 0.000 1.443 322 H HN -0.009 nan 8.280 nan 0.000 0.462 323 Y N 0.452 120.589 120.300 -0.272 0.000 2.528 323 Y HA 0.569 5.113 4.550 -0.010 0.000 0.335 323 Y C 0.348 176.127 175.900 -0.202 0.000 1.093 323 Y CA -0.530 57.425 58.100 -0.241 0.000 1.134 323 Y CB 1.339 39.691 38.460 -0.180 0.000 1.253 323 Y HN 0.225 nan 8.280 nan 0.000 0.478 324 E N -0.157 120.056 120.200 0.022 0.000 2.191 324 E HA 0.499 4.842 4.350 -0.010 0.000 0.278 324 E C 0.676 177.256 176.600 -0.033 0.000 0.972 324 E CA -0.653 55.730 56.400 -0.028 0.000 0.804 324 E CB 0.986 30.664 29.700 -0.037 0.000 1.110 324 E HN 1.223 nan 8.360 nan 0.000 0.394 325 G N 0.591 109.369 108.800 -0.036 0.000 2.132 325 G HA2 -0.173 3.781 3.960 -0.010 0.000 0.228 325 G HA3 -0.173 3.781 3.960 -0.010 0.000 0.228 325 G C 0.382 175.253 174.900 -0.048 0.000 1.000 325 G CA 0.034 45.111 45.100 -0.039 0.000 0.693 325 G HN 1.267 nan 8.290 nan 0.000 0.515 326 V N 1.273 121.164 119.914 -0.037 0.000 2.508 326 V HA 0.509 4.623 4.120 -0.010 0.000 0.281 326 V C 0.379 176.492 176.094 0.032 0.000 1.041 326 V CA 0.001 62.291 62.300 -0.016 0.000 1.016 326 V CB 1.340 33.163 31.823 0.000 0.000 0.984 326 V HN 0.383 nan 8.190 nan 0.000 0.478 327 E N 3.330 123.561 120.200 0.051 0.000 2.393 327 E HA 0.432 4.776 4.350 -0.010 0.000 0.265 327 E C 0.752 177.377 176.600 0.041 0.000 0.941 327 E CA -0.927 55.503 56.400 0.051 0.000 0.801 327 E CB 1.904 31.618 29.700 0.024 0.000 1.313 327 E HN 0.358 nan 8.360 nan 0.000 0.435 328 L N 0.884 122.095 121.223 -0.020 0.000 2.353 328 L HA -0.177 4.156 4.340 -0.010 0.000 0.220 328 L C 1.406 178.114 176.870 -0.269 0.000 1.133 328 L CA 1.233 55.968 54.840 -0.175 0.000 0.798 328 L CB -0.273 41.737 42.059 -0.081 0.000 0.922 328 L HN 0.459 nan 8.230 nan 0.000 0.445 329 D N -2.328 118.011 120.400 -0.101 0.000 2.348 329 D HA -0.080 4.554 4.640 -0.010 0.000 0.211 329 D C 1.740 178.070 176.300 0.050 0.000 0.998 329 D CA 0.731 54.710 54.000 -0.036 0.000 0.873 329 D CB -0.252 40.561 40.800 0.021 0.000 0.925 329 D HN 0.198 nan 8.370 nan 0.000 0.524 330 T N 0.222 114.824 114.554 0.080 0.000 2.803 330 T HA -0.123 4.221 4.350 -0.010 0.000 0.269 330 T C 0.614 175.538 174.700 0.374 0.000 1.052 330 T CA 1.421 63.658 62.100 0.228 0.000 1.136 330 T CB -0.358 68.605 68.868 0.158 0.000 0.864 330 T HN 0.481 nan 8.240 nan 0.000 0.467 331 Y N -1.093 119.293 120.300 0.144 0.000 2.715 331 Y HA 0.746 5.290 4.550 -0.010 0.000 0.331 331 Y C -0.588 175.343 175.900 0.051 0.000 1.197 331 Y CA -1.660 56.518 58.100 0.129 0.000 1.079 331 Y CB 1.314 39.873 38.460 0.164 0.000 1.298 331 Y HN -0.195 nan 8.280 nan 0.000 0.477 332 T N 1.978 116.557 114.554 0.042 0.000 2.903 332 T HA 0.776 5.120 4.350 -0.010 0.000 0.299 332 T C -1.321 173.516 174.700 0.228 0.000 1.093 332 T CA -0.637 61.426 62.100 -0.061 0.000 1.002 332 T CB 0.960 69.671 68.868 -0.262 0.000 1.127 332 T HN 1.110 nan 8.240 nan 0.000 0.488 333 M N 3.144 122.872 119.600 0.215 0.000 2.490 333 M HA 0.732 5.205 4.480 -0.010 0.000 0.286 333 M C -2.218 174.177 176.300 0.158 0.000 1.185 333 M CA -1.002 54.470 55.300 0.287 0.000 0.912 333 M CB 1.759 34.546 32.600 0.311 0.000 1.744 333 M HN 0.522 nan 8.290 nan 0.000 0.494 334 I N 2.295 122.890 120.570 0.042 0.000 2.569 334 I HA 0.873 5.036 4.170 -0.010 0.000 0.296 334 I C -0.975 175.061 176.117 -0.135 0.000 1.028 334 I CA 0.200 61.411 61.300 -0.149 0.000 1.082 334 I CB 2.377 40.108 38.000 -0.448 0.000 1.264 334 I HN 0.965 nan 8.210 nan 0.000 0.429 335 S N 5.264 121.009 115.700 0.076 0.000 2.595 335 S HA 0.587 5.051 4.470 -0.010 0.000 0.281 335 S C -1.278 173.570 174.600 0.414 0.000 1.117 335 S CA -0.658 57.712 58.200 0.285 0.000 0.873 335 S CB 1.429 64.727 63.200 0.164 0.000 1.108 335 S HN 0.597 nan 8.310 nan 0.000 0.477 336 Y N 0.992 121.474 120.300 0.304 0.000 2.373 336 Y HA 0.516 5.059 4.550 -0.011 0.000 0.327 336 Y C 0.912 176.843 175.900 0.052 0.000 1.036 336 Y CA 0.488 58.675 58.100 0.146 0.000 1.265 336 Y CB 0.497 38.967 38.460 0.016 0.000 1.108 336 Y HN 1.432 nan 8.280 nan 0.000 0.471 337 G N 4.316 113.219 108.800 0.171 0.000 2.602 337 G HA2 -0.443 3.511 3.960 -0.010 0.000 0.310 337 G HA3 -0.443 3.511 3.960 -0.010 0.000 0.310 337 G C 0.763 175.608 174.900 -0.093 0.000 1.183 337 G CA 0.911 46.096 45.100 0.142 0.000 0.979 337 G HN 0.731 nan 8.290 nan 0.000 0.545 338 D N 1.145 121.426 120.400 -0.198 0.000 2.333 338 D HA 0.125 4.759 4.640 -0.010 0.000 0.208 338 D C 0.628 176.833 176.300 -0.158 0.000 0.984 338 D CA 0.706 54.337 54.000 -0.616 0.000 0.873 338 D CB -0.307 40.239 40.800 -0.425 0.000 0.935 338 D HN 0.345 nan 8.370 nan 0.000 0.521 339 D N 0.508 120.918 120.400 0.016 0.000 2.425 339 D HA 0.295 4.928 4.640 -0.010 0.000 0.247 339 D C -0.448 176.048 176.300 0.327 0.000 1.147 339 D CA -0.136 53.944 54.000 0.132 0.000 0.879 339 D CB 0.708 41.499 40.800 -0.015 0.000 1.179 339 D HN 0.125 nan 8.370 nan 0.000 0.456 340 I N 2.810 123.567 120.570 0.311 0.000 2.752 340 I HA 0.365 4.529 4.170 -0.010 0.000 0.295 340 I C -1.800 174.335 176.117 0.030 0.000 1.219 340 I CA -0.652 60.767 61.300 0.198 0.000 1.030 340 I CB 2.151 40.236 38.000 0.140 0.000 1.259 340 I HN 0.077 nan 8.210 nan 0.000 0.423 341 V N 7.145 126.925 119.914 -0.223 0.000 2.444 341 V HA 0.635 4.749 4.120 -0.010 0.000 0.294 341 V C -0.553 175.397 176.094 -0.240 0.000 1.022 341 V CA -0.643 61.421 62.300 -0.393 0.000 0.850 341 V CB 1.618 32.888 31.823 -0.922 0.000 0.992 341 V HN 0.572 nan 8.190 nan 0.000 0.426 342 V N 3.465 123.332 119.914 -0.078 0.000 2.715 342 V HA 0.976 5.089 4.120 -0.010 0.000 0.310 342 V C 0.183 176.440 176.094 0.271 0.000 1.054 342 V CA -0.349 62.047 62.300 0.160 0.000 0.928 342 V CB 1.848 33.751 31.823 0.132 0.000 1.007 342 V HN 1.061 nan 8.190 nan 0.000 0.437 343 A N 2.682 125.710 122.820 0.348 0.000 2.572 343 A HA 0.959 5.273 4.320 -0.010 0.000 0.295 343 A C -0.683 177.007 177.584 0.177 0.000 1.072 343 A CA -0.413 51.734 52.037 0.183 0.000 0.691 343 A CB 2.266 21.299 19.000 0.054 0.000 1.291 343 A HN 0.964 nan 8.150 nan 0.000 0.404 344 S N -0.801 115.036 115.700 0.230 0.000 2.595 344 S HA 0.489 4.953 4.470 -0.010 0.000 0.270 344 S C -1.130 173.669 174.600 0.332 0.000 1.145 344 S CA -0.313 58.102 58.200 0.358 0.000 0.825 344 S CB 1.276 64.829 63.200 0.589 0.000 1.107 344 S HN 0.585 nan 8.310 nan 0.000 0.461 345 D N 0.361 120.926 120.400 0.276 0.000 2.366 345 D HA 0.195 4.829 4.640 -0.010 0.000 0.205 345 D C -0.249 176.042 176.300 -0.015 0.000 1.022 345 D CA 0.656 54.696 54.000 0.067 0.000 0.868 345 D CB 0.026 40.781 40.800 -0.076 0.000 0.953 345 D HN 0.461 nan 8.370 nan 0.000 0.514 346 Y N 1.359 121.760 120.300 0.169 0.000 2.336 346 Y HA 0.299 4.842 4.550 -0.010 0.000 0.331 346 Y C 1.705 177.722 175.900 0.194 0.000 1.211 346 Y CA -0.066 58.104 58.100 0.116 0.000 1.346 346 Y CB 0.344 38.821 38.460 0.028 0.000 1.271 346 Y HN -0.102 nan 8.280 nan 0.000 0.538 347 D N 4.210 124.794 120.400 0.307 0.000 2.977 347 D HA 0.241 4.875 4.640 -0.010 0.000 0.241 347 D C 0.373 176.855 176.300 0.303 0.000 1.206 347 D CA -0.247 53.936 54.000 0.306 0.000 0.902 347 D CB -1.165 39.766 40.800 0.218 0.000 1.131 347 D HN 0.493 nan 8.370 nan 0.000 0.447 348 L N -0.087 121.322 121.223 0.310 0.000 2.628 348 L HA 0.059 4.393 4.340 -0.010 0.000 0.292 348 L C 0.534 177.442 176.870 0.063 0.000 1.250 348 L CA 0.117 54.989 54.840 0.054 0.000 0.892 348 L CB 0.505 42.486 42.059 -0.129 0.000 1.138 348 L HN 0.257 nan 8.230 nan 0.000 0.502 349 D N 2.321 122.722 120.400 0.002 0.000 2.493 349 D HA 0.172 4.806 4.640 -0.010 0.000 0.235 349 D C 0.550 176.671 176.300 -0.299 0.000 1.117 349 D CA -0.285 53.695 54.000 -0.033 0.000 0.930 349 D CB 0.314 41.145 40.800 0.051 0.000 1.010 349 D HN 0.262 nan 8.370 nan 0.000 0.514 350 F N 1.073 120.744 119.950 -0.465 0.000 2.604 350 F HA 0.002 4.523 4.527 -0.011 0.000 0.298 350 F C 2.172 177.700 175.800 -0.452 0.000 1.131 350 F CA 0.407 57.968 58.000 -0.732 0.000 1.457 350 F CB 0.235 38.352 39.000 -1.472 0.000 1.095 350 F HN 0.325 nan 8.300 nan 0.000 0.574 351 E N 0.501 120.728 120.200 0.045 0.000 2.152 351 E HA -0.067 4.277 4.350 -0.010 0.000 0.192 351 E C 2.155 178.773 176.600 0.030 0.000 0.983 351 E CA 1.068 57.581 56.400 0.189 0.000 0.818 351 E CB -0.210 29.613 29.700 0.205 0.000 0.758 351 E HN 0.212 nan 8.360 nan 0.000 0.467 352 A N -0.068 122.689 122.820 -0.105 0.000 2.119 352 A HA 0.042 4.356 4.320 -0.010 0.000 0.216 352 A C 1.998 179.446 177.584 -0.226 0.000 1.152 352 A CA 0.434 52.352 52.037 -0.197 0.000 0.708 352 A CB -0.329 18.454 19.000 -0.361 0.000 0.805 352 A HN 0.299 nan 8.150 nan 0.000 0.460 353 L N -0.793 120.290 121.223 -0.233 0.000 2.313 353 L HA -0.101 4.233 4.340 -0.010 0.000 0.214 353 L C 2.258 179.214 176.870 0.144 0.000 1.119 353 L CA 0.652 55.440 54.840 -0.086 0.000 0.809 353 L CB -0.338 41.574 42.059 -0.246 0.000 0.933 353 L HN 0.370 nan 8.230 nan 0.000 0.449 354 K N 0.542 121.002 120.400 0.100 0.000 2.015 354 K HA -0.221 4.093 4.320 -0.010 0.000 0.220 354 K C -0.373 176.292 176.600 0.108 0.000 1.055 354 K CA 2.060 58.435 56.287 0.146 0.000 0.951 354 K CB -1.430 31.131 32.500 0.103 0.000 0.725 354 K HN 0.282 nan 8.250 nan 0.000 0.449 355 P HA -0.184 nan 4.420 nan 0.000 0.216 355 P C 0.879 178.096 177.300 -0.137 0.000 1.153 355 P CA 1.756 64.773 63.100 -0.138 0.000 0.858 355 P CB -0.236 31.286 31.700 -0.296 0.000 0.789 356 H N -2.120 116.939 119.070 -0.019 0.000 2.456 356 H HA -0.033 4.517 4.556 -0.010 0.000 0.296 356 H C 1.797 177.103 175.328 -0.036 0.000 1.079 356 H CA 1.011 57.010 56.048 -0.082 0.000 1.322 356 H CB -0.861 28.754 29.762 -0.244 0.000 1.388 356 H HN 0.133 nan 8.280 nan 0.000 0.538 357 F N 0.671 120.697 119.950 0.127 0.000 2.367 357 F HA -0.060 4.461 4.527 -0.011 0.000 0.298 357 F C 2.124 177.937 175.800 0.023 0.000 1.094 357 F CA 0.558 58.611 58.000 0.089 0.000 1.409 357 F CB 0.191 39.248 39.000 0.096 0.000 1.064 357 F HN -0.063 nan 8.300 nan 0.000 0.528 358 K N 0.314 120.821 120.400 0.178 0.000 2.147 358 K HA -0.122 4.191 4.320 -0.010 0.000 0.205 358 K C 2.218 178.839 176.600 0.035 0.000 1.049 358 K CA 1.458 57.791 56.287 0.077 0.000 0.936 358 K CB -0.892 31.630 32.500 0.037 0.000 0.722 358 K HN 0.319 nan 8.250 nan 0.000 0.446 359 S N 0.524 116.255 115.700 0.052 0.000 2.465 359 S HA -0.083 4.380 4.470 -0.010 0.000 0.241 359 S C 1.829 176.430 174.600 0.001 0.000 1.000 359 S CA 0.822 59.056 58.200 0.056 0.000 0.964 359 S CB -0.296 62.993 63.200 0.147 0.000 0.763 359 S HN 0.238 nan 8.310 nan 0.000 0.512 360 L N 0.211 121.402 121.223 -0.053 0.000 2.616 360 L HA 0.401 4.735 4.340 -0.010 0.000 0.229 360 L C 1.827 178.603 176.870 -0.157 0.000 1.110 360 L CA 0.347 55.064 54.840 -0.205 0.000 0.884 360 L CB -0.082 41.722 42.059 -0.424 0.000 1.115 360 L HN 0.550 nan 8.230 nan 0.000 0.481 361 G N -0.564 108.194 108.800 -0.071 0.000 2.157 361 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.239 361 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.239 361 G C 0.161 175.047 174.900 -0.023 0.000 0.982 361 G CA -0.361 44.710 45.100 -0.048 0.000 0.650 361 G HN 0.247 nan 8.290 nan 0.000 0.527 362 Q N 0.552 120.361 119.800 0.016 0.000 2.222 362 Q HA 0.601 4.935 4.340 -0.010 0.000 0.252 362 Q C -0.425 175.686 176.000 0.186 0.000 0.926 362 Q CA 0.065 55.945 55.803 0.130 0.000 0.899 362 Q CB 1.624 30.500 28.738 0.229 0.000 1.250 362 Q HN 0.207 nan 8.270 nan 0.000 0.441 363 T N 3.025 117.692 114.554 0.187 0.000 2.893 363 T HA 0.499 4.842 4.350 -0.010 0.000 0.324 363 T C 0.402 175.121 174.700 0.033 0.000 1.082 363 T CA -0.514 61.648 62.100 0.105 0.000 0.983 363 T CB -0.137 68.775 68.868 0.073 0.000 1.005 363 T HN 0.469 nan 8.240 nan 0.000 0.475 364 I N 1.386 121.900 120.570 -0.093 0.000 2.428 364 I HA 0.869 5.033 4.170 -0.010 0.000 0.296 364 I C 0.089 176.204 176.117 -0.003 0.000 0.985 364 I CA -0.546 60.598 61.300 -0.260 0.000 1.260 364 I CB 1.643 39.277 38.000 -0.610 0.000 1.389 364 I HN 0.566 nan 8.210 nan 0.000 0.484 365 T N 2.148 116.704 114.554 0.003 0.000 2.868 365 T HA 0.573 4.917 4.350 -0.010 0.000 0.306 365 T C -3.011 171.551 174.700 -0.231 0.000 1.224 365 T CA -1.754 60.294 62.100 -0.088 0.000 1.012 365 T CB 1.755 70.551 68.868 -0.119 0.000 1.221 365 T HN 0.543 nan 8.240 nan 0.000 0.499 366 P HA 0.250 nan 4.420 nan 0.000 0.268 366 P C 0.737 177.907 177.300 -0.216 0.000 1.208 366 P CA -0.151 62.586 63.100 -0.604 0.000 0.777 366 P CB 0.489 31.743 31.700 -0.744 0.000 0.875 367 A N 3.206 125.970 122.820 -0.093 0.000 1.840 367 A HA -0.076 4.238 4.320 -0.010 0.000 0.214 367 A C 0.752 178.321 177.584 -0.026 0.000 1.198 367 A CA 1.114 53.133 52.037 -0.030 0.000 0.608 367 A CB -1.239 17.776 19.000 0.024 0.000 0.839 367 A HN 0.682 nan 8.150 nan 0.000 0.443 368 D N 0.559 120.950 120.400 -0.015 0.000 2.346 368 D HA 0.070 4.703 4.640 -0.010 0.000 0.267 368 D C 0.337 176.609 176.300 -0.046 0.000 1.320 368 D CA -0.050 53.955 54.000 0.008 0.000 0.951 368 D CB 0.729 41.567 40.800 0.063 0.000 1.079 368 D HN 0.405 nan 8.370 nan 0.000 0.509 369 K N 1.281 121.657 120.400 -0.039 0.000 2.062 369 K HA -0.125 4.188 4.320 -0.010 0.000 0.205 369 K C 2.141 178.712 176.600 -0.049 0.000 1.051 369 K CA 1.090 57.339 56.287 -0.064 0.000 0.941 369 K CB -0.194 32.277 32.500 -0.048 0.000 0.719 369 K HN 0.483 nan 8.250 nan 0.000 0.440 370 S N 0.964 116.653 115.700 -0.018 0.000 2.462 370 S HA -0.166 4.298 4.470 -0.010 0.000 0.243 370 S C 0.688 175.283 174.600 -0.008 0.000 1.003 370 S CA 1.270 59.466 58.200 -0.007 0.000 0.970 370 S CB -1.185 62.021 63.200 0.010 0.000 0.762 370 S HN 0.378 nan 8.310 nan 0.000 0.510 371 D N 0.896 121.286 120.400 -0.017 0.000 2.277 371 D HA 0.599 5.232 4.640 -0.010 0.000 0.249 371 D C 0.014 176.286 176.300 -0.047 0.000 1.134 371 D CA -0.098 53.894 54.000 -0.013 0.000 0.863 371 D CB 0.295 41.097 40.800 0.004 0.000 1.143 371 D HN 0.709 nan 8.370 nan 0.000 0.458 372 K N 1.594 121.981 120.400 -0.022 0.000 2.163 372 K HA 0.562 4.875 4.320 -0.010 0.000 0.267 372 K C 1.261 177.839 176.600 -0.036 0.000 1.098 372 K CA 0.345 56.615 56.287 -0.027 0.000 1.062 372 K CB -0.849 31.651 32.500 -0.000 0.000 1.033 372 K HN 2.313 nan 8.250 nan 0.000 0.396 373 G N 0.983 109.719 108.800 -0.107 0.000 2.782 373 G HA2 -0.105 3.848 3.960 -0.010 0.000 0.228 373 G HA3 -0.105 3.848 3.960 -0.010 0.000 0.228 373 G C -0.260 174.542 174.900 -0.163 0.000 1.372 373 G CA -0.422 44.594 45.100 -0.141 0.000 0.862 373 G HN 0.933 nan 8.290 nan 0.000 0.547 374 F N 0.332 120.306 119.950 0.040 0.000 2.504 374 F HA 0.439 4.960 4.527 -0.011 0.000 0.369 374 F C 1.467 177.346 175.800 0.130 0.000 1.082 374 F CA 0.441 58.490 58.000 0.082 0.000 1.216 374 F CB 0.881 39.946 39.000 0.109 0.000 1.108 374 F HN 0.589 nan 8.300 nan 0.000 0.554 375 V N 2.424 122.487 119.914 0.248 0.000 3.193 375 V HA 0.676 4.790 4.120 -0.010 0.000 0.320 375 V C -0.361 175.901 176.094 0.280 0.000 1.112 375 V CA -1.170 61.259 62.300 0.215 0.000 1.026 375 V CB 1.737 33.641 31.823 0.135 0.000 1.128 375 V HN 0.661 nan 8.190 nan 0.000 0.452 376 L N 0.557 121.927 121.223 0.245 0.000 2.376 376 L HA 0.789 5.123 4.340 -0.010 0.000 0.267 376 L C 1.541 178.484 176.870 0.122 0.000 1.035 376 L CA 0.164 55.114 54.840 0.183 0.000 0.800 376 L CB 1.355 43.543 42.059 0.215 0.000 1.290 376 L HN 1.139 nan 8.230 nan 0.000 0.462 377 G N -1.056 107.751 108.800 0.013 0.000 2.320 377 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.242 377 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.242 377 G C 0.206 175.103 174.900 -0.004 0.000 1.033 377 G CA -0.058 45.050 45.100 0.013 0.000 0.620 377 G HN 0.645 nan 8.290 nan 0.000 0.517 378 H N 1.991 120.970 119.070 -0.152 0.000 3.115 378 H HA 0.425 4.975 4.556 -0.010 0.000 0.324 378 H C 1.217 176.447 175.328 -0.163 0.000 1.007 378 H CA 1.122 57.086 56.048 -0.140 0.000 1.385 378 H CB 0.753 30.422 29.762 -0.156 0.000 1.351 378 H HN 0.683 nan 8.280 nan 0.000 0.592 379 S N 2.429 118.100 115.700 -0.048 0.000 2.747 379 S HA 0.226 4.690 4.470 -0.010 0.000 0.300 379 S C 1.428 176.001 174.600 -0.045 0.000 1.121 379 S CA -0.844 57.330 58.200 -0.044 0.000 0.995 379 S CB 0.981 64.172 63.200 -0.015 0.000 1.113 379 S HN 0.705 nan 8.310 nan 0.000 0.547 380 I N 1.017 121.537 120.570 -0.083 0.000 2.567 380 I HA -0.125 4.039 4.170 -0.010 0.000 0.257 380 I C 1.989 178.086 176.117 -0.035 0.000 1.184 380 I CA 1.644 62.818 61.300 -0.210 0.000 1.451 380 I CB -0.417 37.325 38.000 -0.431 0.000 1.089 380 I HN 0.959 nan 8.210 nan 0.000 0.441 381 T N -3.067 111.550 114.554 0.105 0.000 3.284 381 T HA 0.039 4.383 4.350 -0.010 0.000 0.252 381 T C 0.810 175.646 174.700 0.228 0.000 1.144 381 T CA 0.324 62.577 62.100 0.256 0.000 1.021 381 T CB -0.337 68.675 68.868 0.240 0.000 0.984 381 T HN 0.342 nan 8.240 nan 0.000 0.545 382 D N 0.845 121.347 120.400 0.170 0.000 2.473 382 D HA 0.159 4.793 4.640 -0.010 0.000 0.230 382 D C 1.049 177.500 176.300 0.251 0.000 1.097 382 D CA 0.102 54.207 54.000 0.175 0.000 0.861 382 D CB 0.800 41.653 40.800 0.089 0.000 1.114 382 D HN 0.540 nan 8.370 nan 0.000 0.500 383 V N -0.533 119.516 119.914 0.225 0.000 2.997 383 V HA 0.659 4.773 4.120 -0.010 0.000 0.311 383 V C 0.254 176.521 176.094 0.288 0.000 1.066 383 V CA -0.297 62.124 62.300 0.201 0.000 1.039 383 V CB 1.679 33.537 31.823 0.057 0.000 1.081 383 V HN -0.179 nan 8.190 nan 0.000 0.467 384 T N 3.358 118.027 114.554 0.191 0.000 2.855 384 T HA 0.681 5.025 4.350 -0.010 0.000 0.281 384 T C -1.273 173.592 174.700 0.276 0.000 1.007 384 T CA 0.042 62.210 62.100 0.113 0.000 1.009 384 T CB 0.975 69.805 68.868 -0.063 0.000 0.983 384 T HN 0.743 nan 8.240 nan 0.000 0.455 385 F N 4.353 124.393 119.950 0.149 0.000 2.585 385 F HA 0.448 4.969 4.527 -0.010 0.000 0.319 385 F C -0.138 175.802 175.800 0.233 0.000 1.165 385 F CA -1.303 56.810 58.000 0.189 0.000 0.949 385 F CB 0.545 39.691 39.000 0.242 0.000 1.218 385 F HN 0.547 nan 8.300 nan 0.000 0.453 386 L N 6.660 127.624 121.223 -0.433 0.000 3.717 386 L HA -0.334 4.000 4.340 -0.010 0.000 0.411 386 L C 0.647 177.370 176.870 -0.245 0.000 1.233 386 L CA 0.559 55.153 54.840 -0.410 0.000 0.917 386 L CB -1.351 40.437 42.059 -0.452 0.000 1.902 386 L HN 0.808 nan 8.230 nan 0.000 0.894 387 K N -2.165 118.128 120.400 -0.178 0.000 3.209 387 K HA -0.157 4.157 4.320 -0.010 0.000 0.289 387 K C 0.307 176.773 176.600 -0.224 0.000 1.191 387 K CA 1.537 57.716 56.287 -0.180 0.000 0.851 387 K CB -0.880 31.516 32.500 -0.172 0.000 1.242 387 K HN 0.678 nan 8.250 nan 0.000 0.480 388 R N -0.259 120.121 120.500 -0.200 0.000 2.686 388 R HA 0.468 4.802 4.340 -0.010 0.000 0.286 388 R C -0.351 175.864 176.300 -0.141 0.000 0.969 388 R CA -0.849 55.116 56.100 -0.225 0.000 0.898 388 R CB 1.257 31.329 30.300 -0.380 0.000 1.183 388 R HN 0.132 nan 8.270 nan 0.000 0.456 389 H N 0.485 119.547 119.070 -0.012 0.000 2.495 389 H HA 0.291 4.841 4.556 -0.010 0.000 0.350 389 H C -0.698 174.722 175.328 0.154 0.000 1.202 389 H CA -0.165 55.921 56.048 0.063 0.000 1.322 389 H CB 0.857 30.520 29.762 -0.165 0.000 1.544 389 H HN 0.356 nan 8.280 nan 0.000 0.565 390 F N 1.510 121.728 119.950 0.447 0.000 2.335 390 F HA 0.232 4.753 4.527 -0.011 0.000 0.365 390 F C 0.384 176.558 175.800 0.623 0.000 1.122 390 F CA -0.129 58.149 58.000 0.464 0.000 1.151 390 F CB 0.129 39.190 39.000 0.103 0.000 1.282 390 F HN 0.419 nan 8.300 nan 0.000 0.513 391 H N 2.203 121.578 119.070 0.508 0.000 2.573 391 H HA 0.417 4.967 4.556 -0.010 0.000 0.351 391 H C -0.567 174.877 175.328 0.192 0.000 1.163 391 H CA -1.458 54.759 56.048 0.281 0.000 1.205 391 H CB 2.200 32.038 29.762 0.126 0.000 1.605 391 H HN 0.377 nan 8.280 nan 0.000 0.525 392 M N 2.613 122.226 119.600 0.021 0.000 2.120 392 M HA 0.074 4.547 4.480 -0.010 0.000 0.354 392 M C -0.786 175.329 176.300 -0.309 0.000 1.287 392 M CA -0.401 54.774 55.300 -0.207 0.000 1.103 392 M CB 0.186 32.616 32.600 -0.283 0.000 1.623 392 M HN 0.473 nan 8.290 nan 0.000 0.471 393 D N 3.332 123.712 120.400 -0.034 0.000 2.358 393 D HA -0.008 4.626 4.640 -0.010 0.000 0.258 393 D C -0.022 176.305 176.300 0.045 0.000 1.223 393 D CA 0.624 54.658 54.000 0.057 0.000 0.886 393 D CB 0.198 41.238 40.800 0.400 0.000 1.120 393 D HN 0.701 nan 8.370 nan 0.000 0.482 394 Y N 2.191 122.561 120.300 0.116 0.000 2.616 394 Y HA 0.059 4.602 4.550 -0.010 0.000 0.296 394 Y C 2.261 178.207 175.900 0.075 0.000 1.154 394 Y CA -0.025 58.111 58.100 0.059 0.000 1.325 394 Y CB 0.565 39.043 38.460 0.030 0.000 1.007 394 Y HN 0.598 nan 8.280 nan 0.000 0.542 395 G N -0.507 108.465 108.800 0.286 0.000 2.411 395 G HA2 -0.175 3.779 3.960 -0.010 0.000 0.213 395 G HA3 -0.175 3.779 3.960 -0.010 0.000 0.213 395 G C 1.663 176.694 174.900 0.218 0.000 1.166 395 G CA 1.351 46.621 45.100 0.283 0.000 0.802 395 G HN 0.408 nan 8.290 nan 0.000 0.533 396 T N -4.320 110.346 114.554 0.187 0.000 2.978 396 T HA 0.394 4.738 4.350 -0.010 0.000 0.248 396 T C 1.876 176.290 174.700 -0.476 0.000 1.018 396 T CA 1.043 63.066 62.100 -0.129 0.000 1.026 396 T CB 0.441 69.283 68.868 -0.043 0.000 1.032 396 T HN 1.371 nan 8.240 nan 0.000 0.485 397 G N 1.188 109.869 108.800 -0.199 0.000 2.176 397 G HA2 -0.164 3.789 3.960 -0.010 0.000 0.253 397 G HA3 -0.164 3.789 3.960 -0.010 0.000 0.253 397 G C -0.207 174.569 174.900 -0.206 0.000 0.979 397 G CA -0.088 44.886 45.100 -0.210 0.000 0.641 397 G HN 0.511 nan 8.290 nan 0.000 0.530 398 F N 0.329 120.363 119.950 0.140 0.000 2.375 398 F HA 0.684 5.205 4.527 -0.010 0.000 0.333 398 F C 0.978 176.921 175.800 0.238 0.000 1.104 398 F CA -1.729 56.377 58.000 0.177 0.000 1.149 398 F CB 0.299 39.415 39.000 0.193 0.000 1.190 398 F HN 0.054 nan 8.300 nan 0.000 0.533 399 Y N 1.581 122.204 120.300 0.539 0.000 2.497 399 Y HA 0.275 4.819 4.550 -0.010 0.000 0.334 399 Y C 0.380 176.611 175.900 0.552 0.000 1.199 399 Y CA -0.090 58.308 58.100 0.497 0.000 1.425 399 Y CB 0.511 39.275 38.460 0.506 0.000 1.291 399 Y HN 0.424 nan 8.280 nan 0.000 0.562 400 K N 3.253 123.993 120.400 0.566 0.000 2.464 400 K HA 0.508 4.821 4.320 -0.010 0.000 0.253 400 K C -3.363 173.207 176.600 -0.050 0.000 0.933 400 K CA -2.354 54.016 56.287 0.137 0.000 0.801 400 K CB 2.400 34.773 32.500 -0.212 0.000 1.271 400 K HN 0.149 nan 8.250 nan 0.000 0.430 401 P HA 0.039 nan 4.420 nan 0.000 0.274 401 P C -0.542 176.455 177.300 -0.506 0.000 1.291 401 P CA -0.324 62.180 63.100 -0.993 0.000 0.815 401 P CB 0.737 31.510 31.700 -1.546 0.000 0.897 402 V N 5.915 125.674 119.914 -0.257 0.000 2.370 402 V HA 0.336 4.450 4.120 -0.010 0.000 0.283 402 V C 0.791 176.838 176.094 -0.077 0.000 1.023 402 V CA -0.485 61.723 62.300 -0.153 0.000 0.857 402 V CB 1.251 32.935 31.823 -0.232 0.000 0.985 402 V HN 0.476 nan 8.190 nan 0.000 0.443 403 M N 3.442 123.003 119.600 -0.065 0.000 2.314 403 M HA 0.608 5.082 4.480 -0.010 0.000 0.342 403 M C 0.523 176.837 176.300 0.024 0.000 1.171 403 M CA -0.334 54.936 55.300 -0.050 0.000 1.098 403 M CB 1.485 34.022 32.600 -0.106 0.000 1.559 403 M HN 0.716 nan 8.290 nan 0.000 0.459 404 A N 1.513 124.370 122.820 0.062 0.000 2.498 404 A HA 0.184 4.497 4.320 -0.010 0.000 0.239 404 A C 0.955 178.525 177.584 -0.023 0.000 1.068 404 A CA -0.258 51.822 52.037 0.071 0.000 0.766 404 A CB 0.126 19.194 19.000 0.114 0.000 1.003 404 A HN 0.961 nan 8.150 nan 0.000 0.497 405 S N 1.447 117.130 115.700 -0.028 0.000 2.423 405 S HA -0.105 4.358 4.470 -0.010 0.000 0.231 405 S C 1.870 176.382 174.600 -0.147 0.000 1.014 405 S CA 1.180 59.323 58.200 -0.095 0.000 0.965 405 S CB -0.123 63.038 63.200 -0.066 0.000 0.785 405 S HN 0.712 nan 8.310 nan 0.000 0.495 406 K N 1.410 121.770 120.400 -0.068 0.000 2.057 406 K HA -0.008 4.305 4.320 -0.010 0.000 0.207 406 K C 2.254 178.742 176.600 -0.185 0.000 1.049 406 K CA 1.316 57.579 56.287 -0.040 0.000 0.931 406 K CB -1.253 31.311 32.500 0.106 0.000 0.714 406 K HN 0.339 nan 8.250 nan 0.000 0.440 407 T N 2.519 116.958 114.554 -0.192 0.000 2.674 407 T HA -0.074 4.270 4.350 -0.010 0.000 0.265 407 T C 2.128 176.614 174.700 -0.356 0.000 1.039 407 T CA 1.089 62.990 62.100 -0.330 0.000 1.150 407 T CB -0.311 68.445 68.868 -0.187 0.000 0.864 407 T HN 0.076 nan 8.240 nan 0.000 0.427 408 L N 0.744 121.802 121.223 -0.275 0.000 2.013 408 L HA -0.172 4.162 4.340 -0.010 0.000 0.212 408 L C 2.795 179.426 176.870 -0.398 0.000 1.073 408 L CA 1.575 56.236 54.840 -0.299 0.000 0.753 408 L CB -0.623 41.278 42.059 -0.263 0.000 0.890 408 L HN 0.358 nan 8.230 nan 0.000 0.432 409 E N -0.097 119.810 120.200 -0.489 0.000 2.070 409 E HA -0.284 4.059 4.350 -0.010 0.000 0.197 409 E C 2.274 178.655 176.600 -0.364 0.000 1.004 409 E CA 1.279 57.279 56.400 -0.666 0.000 0.805 409 E CB -0.219 29.074 29.700 -0.678 0.000 0.744 409 E HN 0.543 nan 8.360 nan 0.000 0.451 410 A N 1.368 123.967 122.820 -0.367 0.000 1.865 410 A HA -0.219 4.095 4.320 -0.010 0.000 0.217 410 A C 2.210 179.722 177.584 -0.120 0.000 1.191 410 A CA 1.471 53.319 52.037 -0.314 0.000 0.623 410 A CB -0.790 17.593 19.000 -1.029 0.000 0.826 410 A HN 0.175 nan 8.150 nan 0.000 0.444 411 I N -0.546 119.899 120.570 -0.209 0.000 2.248 411 I HA -0.258 3.906 4.170 -0.010 0.000 0.248 411 I C 2.044 178.119 176.117 -0.070 0.000 1.107 411 I CA 1.163 62.389 61.300 -0.122 0.000 1.373 411 I CB -0.224 37.675 38.000 -0.168 0.000 1.055 411 I HN 0.274 nan 8.210 nan 0.000 0.418 412 L N -0.664 120.492 121.223 -0.112 0.000 2.558 412 L HA 0.016 4.349 4.340 -0.010 0.000 0.225 412 L C 2.030 178.984 176.870 0.141 0.000 1.128 412 L CA 0.345 55.164 54.840 -0.034 0.000 0.868 412 L CB -0.073 41.925 42.059 -0.101 0.000 1.006 412 L HN 0.086 nan 8.230 nan 0.000 0.454 413 S N -0.812 114.925 115.700 0.062 0.000 2.548 413 S HA 0.225 4.689 4.470 -0.010 0.000 0.215 413 S C 0.015 174.349 174.600 -0.443 0.000 0.976 413 S CA 0.146 58.300 58.200 -0.076 0.000 0.908 413 S CB 0.150 63.309 63.200 -0.069 0.000 0.781 413 S HN 0.092 nan 8.310 nan 0.000 0.519 414 F N 0.607 120.606 119.950 0.080 0.000 2.578 414 F HA 0.737 5.259 4.527 -0.010 0.000 0.311 414 F C -0.087 175.719 175.800 0.011 0.000 1.094 414 F CA -0.884 57.136 58.000 0.034 0.000 0.923 414 F CB 1.803 40.813 39.000 0.017 0.000 1.230 414 F HN -0.070 nan 8.300 nan 0.000 0.450 415 A N 2.336 125.265 122.820 0.181 0.000 2.594 415 A HA 0.745 5.059 4.320 -0.010 0.000 0.295 415 A C -1.278 176.349 177.584 0.071 0.000 1.071 415 A CA -0.971 51.117 52.037 0.084 0.000 0.685 415 A CB 1.609 20.627 19.000 0.030 0.000 1.285 415 A HN 0.780 nan 8.150 nan 0.000 0.405 416 R N 0.775 121.296 120.500 0.036 0.000 2.267 416 R HA 0.487 4.821 4.340 -0.010 0.000 0.319 416 R C 0.873 177.188 176.300 0.025 0.000 1.067 416 R CA 0.161 56.278 56.100 0.027 0.000 0.936 416 R CB 0.517 30.822 30.300 0.009 0.000 1.006 416 R HN 0.959 nan 8.270 nan 0.000 0.452 417 R N 2.122 122.643 120.500 0.035 0.000 2.560 417 R HA -0.015 4.319 4.340 -0.010 0.000 0.296 417 R C 1.105 177.425 176.300 0.033 0.000 0.873 417 R CA 1.001 57.124 56.100 0.039 0.000 1.140 417 R CB -1.349 28.974 30.300 0.037 0.000 0.875 417 R HN 1.035 nan 8.270 nan 0.000 0.419 418 G N 0.932 109.759 108.800 0.044 0.000 2.132 418 G HA2 -0.184 3.769 3.960 -0.010 0.000 0.228 418 G HA3 -0.184 3.769 3.960 -0.010 0.000 0.228 418 G C 0.740 175.654 174.900 0.024 0.000 1.000 418 G CA 1.151 46.278 45.100 0.044 0.000 0.693 418 G HN 2.189 nan 8.290 nan 0.000 0.515 419 T N -2.763 111.791 114.554 0.001 0.000 3.087 419 T HA 0.408 4.752 4.350 -0.010 0.000 0.283 419 T C 2.120 176.766 174.700 -0.090 0.000 0.956 419 T CA 0.669 62.751 62.100 -0.031 0.000 0.894 419 T CB -0.130 68.720 68.868 -0.030 0.000 1.160 419 T HN 0.287 nan 8.240 nan 0.000 0.532 420 I N 1.340 121.835 120.570 -0.126 0.000 2.248 420 I HA -0.218 3.946 4.170 -0.010 0.000 0.248 420 I C 2.763 178.595 176.117 -0.476 0.000 1.107 420 I CA 1.692 62.802 61.300 -0.317 0.000 1.373 420 I CB -0.395 37.352 38.000 -0.421 0.000 1.055 420 I HN 0.300 nan 8.210 nan 0.000 0.418 421 Q N 1.565 121.166 119.800 -0.332 0.000 1.993 421 Q HA -0.269 4.065 4.340 -0.010 0.000 0.202 421 Q C 2.047 177.961 176.000 -0.142 0.000 0.984 421 Q CA 2.191 57.874 55.803 -0.201 0.000 0.837 421 Q CB -0.313 28.459 28.738 0.057 0.000 0.902 421 Q HN 0.503 nan 8.270 nan 0.000 0.423 422 E N -0.111 120.034 120.200 -0.092 0.000 2.058 422 E HA -0.271 4.073 4.350 -0.010 0.000 0.194 422 E C 1.922 178.465 176.600 -0.095 0.000 0.997 422 E CA 1.566 57.922 56.400 -0.072 0.000 0.801 422 E CB -0.190 29.481 29.700 -0.049 0.000 0.746 422 E HN 0.346 nan 8.360 nan 0.000 0.450 423 K N 0.255 120.581 120.400 -0.123 0.000 2.057 423 K HA -0.169 4.145 4.320 -0.010 0.000 0.207 423 K C 2.222 178.743 176.600 -0.131 0.000 1.049 423 K CA 1.293 57.507 56.287 -0.121 0.000 0.931 423 K CB -0.138 32.284 32.500 -0.130 0.000 0.714 423 K HN 0.171 nan 8.250 nan 0.000 0.440 424 L N 0.934 122.039 121.223 -0.197 0.000 1.970 424 L HA -0.228 4.105 4.340 -0.010 0.000 0.212 424 L C 2.433 179.263 176.870 -0.066 0.000 1.071 424 L CA 1.541 56.300 54.840 -0.134 0.000 0.751 424 L CB -0.459 41.436 42.059 -0.273 0.000 0.889 424 L HN 0.256 nan 8.230 nan 0.000 0.432 425 I N -1.091 119.413 120.570 -0.111 0.000 2.315 425 I HA -0.342 3.821 4.170 -0.010 0.000 0.251 425 I C 2.792 178.876 176.117 -0.056 0.000 1.125 425 I CA 1.318 62.561 61.300 -0.094 0.000 1.392 425 I CB -0.414 37.543 38.000 -0.071 0.000 1.065 425 I HN 0.257 nan 8.210 nan 0.000 0.424 426 S N 0.506 116.176 115.700 -0.050 0.000 2.345 426 S HA -0.108 4.356 4.470 -0.010 0.000 0.220 426 S C 2.067 176.657 174.600 -0.015 0.000 1.031 426 S CA 1.248 59.425 58.200 -0.038 0.000 0.996 426 S CB -0.154 63.016 63.200 -0.051 0.000 0.882 426 S HN 0.228 nan 8.310 nan 0.000 0.445 427 V N 2.299 122.216 119.914 0.005 0.000 2.515 427 V HA -0.074 4.040 4.120 -0.010 0.000 0.250 427 V C 2.761 178.960 176.094 0.174 0.000 1.058 427 V CA 1.461 63.786 62.300 0.041 0.000 1.064 427 V CB -1.281 30.530 31.823 -0.019 0.000 0.675 427 V HN 0.583 nan 8.190 nan 0.000 0.461 428 A N 0.856 123.826 122.820 0.250 0.000 1.903 428 A HA -0.216 4.098 4.320 -0.010 0.000 0.219 428 A C 2.457 180.131 177.584 0.150 0.000 1.191 428 A CA 2.180 54.340 52.037 0.206 0.000 0.638 428 A CB -1.368 17.560 19.000 -0.120 0.000 0.823 428 A HN 0.546 nan 8.150 nan 0.000 0.451 429 G N -0.556 108.266 108.800 0.036 0.000 2.475 429 G HA2 -0.183 3.771 3.960 -0.010 0.000 0.220 429 G HA3 -0.183 3.771 3.960 -0.010 0.000 0.220 429 G C 1.491 176.366 174.900 -0.041 0.000 1.125 429 G CA 1.251 46.338 45.100 -0.023 0.000 0.755 429 G HN 0.485 nan 8.290 nan 0.000 0.565 430 L N -0.004 121.223 121.223 0.006 0.000 2.202 430 L HA 0.233 4.567 4.340 -0.010 0.000 0.205 430 L C 3.239 180.130 176.870 0.035 0.000 1.083 430 L CA 0.709 55.553 54.840 0.007 0.000 0.790 430 L CB -0.242 41.797 42.059 -0.034 0.000 0.942 430 L HN 0.224 nan 8.230 nan 0.000 0.452 431 A N -0.289 122.600 122.820 0.115 0.000 2.015 431 A HA -0.154 4.160 4.320 -0.010 0.000 0.219 431 A C 2.383 180.139 177.584 0.287 0.000 1.163 431 A CA 1.432 53.594 52.037 0.208 0.000 0.646 431 A CB -0.804 18.385 19.000 0.315 0.000 0.806 431 A HN 0.194 nan 8.150 nan 0.000 0.448 432 V N 0.039 120.038 119.914 0.141 0.000 2.546 432 V HA -0.312 3.802 4.120 -0.010 0.000 0.254 432 V C 2.015 178.006 176.094 -0.172 0.000 1.076 432 V CA 2.728 64.960 62.300 -0.115 0.000 1.087 432 V CB -0.945 30.585 31.823 -0.489 0.000 0.674 432 V HN 0.807 nan 8.190 nan 0.000 0.470 433 H N -0.976 118.056 119.070 -0.064 0.000 2.551 433 H HA 0.097 4.646 4.556 -0.010 0.000 0.266 433 H C 2.354 177.677 175.328 -0.008 0.000 0.977 433 H CA 0.873 56.834 56.048 -0.144 0.000 1.163 433 H CB 0.123 29.719 29.762 -0.277 0.000 1.381 433 H HN 0.431 nan 8.280 nan 0.000 0.581 434 S N -0.292 115.499 115.700 0.151 0.000 2.461 434 S HA 0.164 4.628 4.470 -0.010 0.000 0.228 434 S C 1.055 175.740 174.600 0.142 0.000 1.005 434 S CA 0.614 58.897 58.200 0.138 0.000 0.942 434 S CB 0.172 63.445 63.200 0.122 0.000 0.776 434 S HN 0.773 nan 8.310 nan 0.000 0.514 435 G N 0.684 109.595 108.800 0.184 0.000 2.515 435 G HA2 -0.020 3.934 3.960 -0.010 0.000 0.686 435 G HA3 -0.020 3.934 3.960 -0.010 0.000 0.686 435 G C -2.786 172.076 174.900 -0.062 0.000 1.274 435 G CA -0.741 44.410 45.100 0.084 0.000 0.874 435 G HN -0.045 nan 8.290 nan 0.000 0.631 436 P HA -0.044 nan 4.420 nan 0.000 0.214 436 P C 1.281 178.490 177.300 -0.152 0.000 1.163 436 P CA 1.807 64.493 63.100 -0.689 0.000 0.889 436 P CB 0.104 31.359 31.700 -0.742 0.000 0.790 437 D N -1.135 119.211 120.400 -0.091 0.000 2.097 437 D HA -0.161 4.473 4.640 -0.010 0.000 0.195 437 D C 2.007 178.346 176.300 0.065 0.000 0.989 437 D CA 1.137 55.135 54.000 -0.002 0.000 0.827 437 D CB -0.636 40.159 40.800 -0.008 0.000 0.966 437 D HN 0.114 nan 8.370 nan 0.000 0.456 438 E N -0.573 119.675 120.200 0.079 0.000 2.077 438 E HA -0.186 4.158 4.350 -0.010 0.000 0.193 438 E C 1.932 178.627 176.600 0.158 0.000 0.989 438 E CA 0.837 57.296 56.400 0.099 0.000 0.800 438 E CB -0.452 29.300 29.700 0.086 0.000 0.746 438 E HN 0.402 nan 8.360 nan 0.000 0.452 439 Y N 1.108 121.471 120.300 0.105 0.000 2.114 439 Y HA -0.301 4.243 4.550 -0.010 0.000 0.282 439 Y C 2.518 178.579 175.900 0.269 0.000 1.165 439 Y CA 2.590 60.822 58.100 0.222 0.000 1.148 439 Y CB -0.213 38.403 38.460 0.259 0.000 0.972 439 Y HN -0.017 nan 8.280 nan 0.000 0.504 440 R N 0.304 120.998 120.500 0.323 0.000 2.082 440 R HA -0.250 4.083 4.340 -0.010 0.000 0.234 440 R C 2.594 178.998 176.300 0.172 0.000 1.136 440 R CA 1.989 58.227 56.100 0.230 0.000 0.935 440 R CB -0.512 29.883 30.300 0.158 0.000 0.842 440 R HN 0.357 nan 8.270 nan 0.000 0.430 441 R N 0.510 121.094 120.500 0.140 0.000 2.115 441 R HA -0.190 4.144 4.340 -0.010 0.000 0.239 441 R C 2.463 178.885 176.300 0.205 0.000 1.133 441 R CA 2.208 58.393 56.100 0.142 0.000 0.935 441 R CB -0.547 29.828 30.300 0.126 0.000 0.853 441 R HN 0.324 nan 8.270 nan 0.000 0.433 442 L N -0.560 120.736 121.223 0.123 0.000 2.013 442 L HA -0.219 4.115 4.340 -0.010 0.000 0.212 442 L C 2.002 178.906 176.870 0.057 0.000 1.073 442 L CA 1.572 56.415 54.840 0.006 0.000 0.753 442 L CB -0.327 41.517 42.059 -0.358 0.000 0.890 442 L HN 0.242 nan 8.230 nan 0.000 0.432 443 F N -0.981 119.040 119.950 0.118 0.000 2.765 443 F HA 0.007 4.528 4.527 -0.010 0.000 0.302 443 F C 2.131 178.092 175.800 0.268 0.000 1.111 443 F CA -0.058 58.075 58.000 0.223 0.000 1.359 443 F CB -0.025 38.935 39.000 -0.067 0.000 1.097 443 F HN -0.017 nan 8.300 nan 0.000 0.577 444 E N 1.573 121.939 120.200 0.277 0.000 2.110 444 E HA -0.143 4.201 4.350 -0.010 0.000 0.193 444 E C -0.680 175.949 176.600 0.048 0.000 0.988 444 E CA 1.308 57.794 56.400 0.144 0.000 0.804 444 E CB -1.130 28.611 29.700 0.068 0.000 0.745 444 E HN 0.159 nan 8.360 nan 0.000 0.458 445 P HA -0.069 nan 4.420 nan 0.000 0.228 445 P C 0.292 177.375 177.300 -0.362 0.000 1.151 445 P CA 0.999 63.892 63.100 -0.345 0.000 0.770 445 P CB -0.014 31.293 31.700 -0.654 0.000 0.786 446 F N -2.179 117.852 119.950 0.135 0.000 2.717 446 F HA 0.157 4.678 4.527 -0.011 0.000 0.295 446 F C 1.376 177.298 175.800 0.203 0.000 1.117 446 F CA -0.186 57.962 58.000 0.247 0.000 1.361 446 F CB -0.369 38.836 39.000 0.342 0.000 1.112 446 F HN -0.274 nan 8.300 nan 0.000 0.594 447 Q N 0.928 120.897 119.800 0.282 0.000 2.304 447 Q HA 0.146 4.480 4.340 -0.010 0.000 0.301 447 Q C 1.367 177.426 176.000 0.098 0.000 1.063 447 Q CA 1.260 57.170 55.803 0.178 0.000 0.947 447 Q CB 0.432 29.247 28.738 0.129 0.000 1.201 447 Q HN 0.623 nan 8.270 nan 0.000 0.389 448 G N 2.404 111.245 108.800 0.069 0.000 2.148 448 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.254 448 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.254 448 G C 0.484 175.357 174.900 -0.045 0.000 0.981 448 G CA 0.646 45.752 45.100 0.011 0.000 0.670 448 G HN 0.556 nan 8.290 nan 0.000 0.528 449 L N -2.864 118.325 121.223 -0.057 0.000 2.885 449 L HA 0.523 4.857 4.340 -0.010 0.000 0.251 449 L C 0.479 176.971 176.870 -0.631 0.000 1.071 449 L CA 0.039 54.689 54.840 -0.316 0.000 0.956 449 L CB 0.386 42.277 42.059 -0.281 0.000 1.483 449 L HN 0.104 nan 8.230 nan 0.000 0.525 450 F N -0.370 119.647 119.950 0.112 0.000 2.629 450 F HA 0.311 4.832 4.527 -0.010 0.000 0.316 450 F C 0.153 175.983 175.800 0.050 0.000 1.081 450 F CA -1.104 56.944 58.000 0.081 0.000 0.954 450 F CB 1.366 40.423 39.000 0.095 0.000 1.337 450 F HN -0.235 nan 8.300 nan 0.000 0.474 451 E N 1.856 122.187 120.200 0.218 0.000 2.070 451 E HA 0.365 4.709 4.350 -0.010 0.000 0.282 451 E C -1.257 175.372 176.600 0.048 0.000 1.104 451 E CA -0.371 56.090 56.400 0.102 0.000 0.876 451 E CB 0.220 29.958 29.700 0.064 0.000 1.055 451 E HN 0.364 nan 8.360 nan 0.000 0.401 452 I N 7.350 127.932 120.570 0.020 0.000 2.312 452 I HA 0.230 4.394 4.170 -0.010 0.000 0.291 452 I C -2.024 174.038 176.117 -0.092 0.000 1.031 452 I CA -2.729 58.498 61.300 -0.120 0.000 1.293 452 I CB 0.727 38.656 38.000 -0.119 0.000 1.403 452 I HN 0.512 nan 8.210 nan 0.000 0.484 453 P HA 0.091 nan 4.420 nan 0.000 0.265 453 P C -0.301 177.023 177.300 0.040 0.000 1.193 453 P CA -0.217 62.856 63.100 -0.045 0.000 0.765 453 P CB 0.260 31.920 31.700 -0.067 0.000 0.823 454 S N 2.527 118.240 115.700 0.021 0.000 2.572 454 S HA 0.004 4.468 4.470 -0.010 0.000 0.279 454 S C 1.014 175.550 174.600 -0.107 0.000 1.341 454 S CA -0.406 57.816 58.200 0.037 0.000 1.043 454 S CB 0.139 63.358 63.200 0.033 0.000 0.887 454 S HN 0.524 nan 8.310 nan 0.000 0.516 455 Y N 3.085 123.171 120.300 -0.357 0.000 2.207 455 Y HA -0.213 4.331 4.550 -0.010 0.000 0.287 455 Y C 2.545 178.282 175.900 -0.272 0.000 1.156 455 Y CA 2.149 59.855 58.100 -0.655 0.000 1.182 455 Y CB -0.260 37.852 38.460 -0.580 0.000 0.979 455 Y HN 0.806 nan 8.280 nan 0.000 0.521 456 R N 0.814 121.295 120.500 -0.031 0.000 2.075 456 R HA -0.136 4.198 4.340 -0.010 0.000 0.232 456 R C 2.481 178.760 176.300 -0.035 0.000 1.126 456 R CA 1.959 58.068 56.100 0.015 0.000 0.963 456 R CB -0.900 29.451 30.300 0.083 0.000 0.858 456 R HN 0.480 nan 8.270 nan 0.000 0.435 457 S N 0.016 115.679 115.700 -0.062 0.000 2.368 457 S HA -0.088 4.376 4.470 -0.010 0.000 0.224 457 S C 2.075 176.626 174.600 -0.083 0.000 1.029 457 S CA 1.197 59.368 58.200 -0.048 0.000 0.988 457 S CB -0.537 62.641 63.200 -0.037 0.000 0.838 457 S HN 0.362 nan 8.310 nan 0.000 0.462 458 L N -0.615 120.508 121.223 -0.166 0.000 2.156 458 L HA 0.002 4.336 4.340 -0.010 0.000 0.208 458 L C 2.646 179.414 176.870 -0.170 0.000 1.095 458 L CA 1.516 56.248 54.840 -0.180 0.000 0.770 458 L CB -0.597 41.312 42.059 -0.250 0.000 0.914 458 L HN 0.329 nan 8.230 nan 0.000 0.439 459 Y N 0.832 120.888 120.300 -0.407 0.000 2.114 459 Y HA -0.233 4.311 4.550 -0.010 0.000 0.284 459 Y C 2.381 178.295 175.900 0.022 0.000 1.143 459 Y CA 1.494 59.423 58.100 -0.285 0.000 1.135 459 Y CB -0.189 37.963 38.460 -0.513 0.000 0.980 459 Y HN -0.028 nan 8.280 nan 0.000 0.499 460 L N -0.062 121.159 121.223 -0.005 0.000 2.083 460 L HA -0.252 4.082 4.340 -0.010 0.000 0.209 460 L C 2.726 179.561 176.870 -0.058 0.000 1.083 460 L CA 1.787 56.611 54.840 -0.026 0.000 0.752 460 L CB -0.599 41.487 42.059 0.045 0.000 0.899 460 L HN 0.205 nan 8.230 nan 0.000 0.433 461 R N -0.396 120.083 120.500 -0.036 0.000 2.091 461 R HA -0.258 4.075 4.340 -0.010 0.000 0.238 461 R C 2.280 178.573 176.300 -0.010 0.000 1.136 461 R CA 2.190 58.275 56.100 -0.025 0.000 0.959 461 R CB -0.467 29.823 30.300 -0.016 0.000 0.856 461 R HN 0.420 nan 8.270 nan 0.000 0.437 462 W N 0.626 121.814 121.300 -0.185 0.000 2.379 462 W HA -0.165 4.488 4.660 -0.010 0.000 0.307 462 W C 1.750 178.177 176.519 -0.153 0.000 1.200 462 W CA 1.402 58.660 57.345 -0.146 0.000 1.297 462 W CB -0.565 28.814 29.460 -0.134 0.000 1.140 462 W HN -0.131 nan 8.180 nan 0.000 0.507 463 V N 1.596 121.276 119.914 -0.390 0.000 2.324 463 V HA -0.407 3.706 4.120 -0.010 0.000 0.250 463 V C 2.147 177.990 176.094 -0.418 0.000 1.060 463 V CA 2.496 64.457 62.300 -0.565 0.000 1.042 463 V CB -1.493 30.139 31.823 -0.319 0.000 0.650 463 V HN 0.420 nan 8.190 nan 0.000 0.450 464 N N 0.197 118.742 118.700 -0.259 0.000 2.142 464 N HA -0.102 4.632 4.740 -0.010 0.000 0.186 464 N C 1.767 177.139 175.510 -0.229 0.000 1.023 464 N CA 1.425 54.361 53.050 -0.191 0.000 0.852 464 N CB -0.333 38.084 38.487 -0.115 0.000 0.998 464 N HN 0.401 nan 8.380 nan 0.000 0.424 465 A N 0.129 122.804 122.820 -0.241 0.000 1.883 465 A HA -0.127 4.187 4.320 -0.010 0.000 0.217 465 A C 2.402 179.808 177.584 -0.297 0.000 1.186 465 A CA 1.883 53.794 52.037 -0.210 0.000 0.624 465 A CB -1.217 17.703 19.000 -0.133 0.000 0.822 465 A HN 0.278 nan 8.150 nan 0.000 0.444 466 V N -2.202 117.402 119.914 -0.517 0.000 2.548 466 V HA 0.007 4.121 4.120 -0.010 0.000 0.249 466 V C 0.817 176.573 176.094 -0.562 0.000 1.055 466 V CA 1.692 63.637 62.300 -0.591 0.000 1.065 466 V CB 0.062 31.298 31.823 -0.979 0.000 0.681 466 V HN 0.874 nan 8.190 nan 0.000 0.462 467 C N -0.054 118.943 119.300 -0.505 0.000 3.146 467 C HA 0.553 5.006 4.460 -0.010 0.000 0.382 467 C C 1.623 176.490 174.990 -0.204 0.000 1.060 467 C CA -0.562 58.233 59.018 -0.372 0.000 1.304 467 C CB 0.038 27.455 27.740 -0.538 0.000 1.699 467 C HN 0.607 nan 8.230 nan 0.000 0.532 468 G N 2.655 111.367 108.800 -0.147 0.000 2.475 468 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.220 468 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.220 468 G C 1.059 175.937 174.900 -0.037 0.000 1.125 468 G CA 1.710 46.755 45.100 -0.091 0.000 0.755 468 G HN 0.845 nan 8.290 nan 0.000 0.565 469 D N 1.232 121.624 120.400 -0.013 0.000 2.123 469 D HA -0.033 4.601 4.640 -0.010 0.000 0.200 469 D C 2.846 179.203 176.300 0.094 0.000 0.976 469 D CA 1.059 55.089 54.000 0.050 0.000 0.831 469 D CB -0.529 40.301 40.800 0.051 0.000 0.974 469 D HN 0.327 nan 8.370 nan 0.000 0.469 470 A N 1.650 124.531 122.820 0.101 0.000 1.948 470 A HA -0.169 4.145 4.320 -0.010 0.000 0.220 470 A C 2.386 180.045 177.584 0.126 0.000 1.177 470 A CA 2.463 54.602 52.037 0.170 0.000 0.636 470 A CB -0.709 18.490 19.000 0.332 0.000 0.815 470 A HN 0.275 nan 8.150 nan 0.000 0.449 471 A N -0.349 122.514 122.820 0.071 0.000 1.873 471 A HA 0.186 4.500 4.320 -0.010 0.000 0.215 471 A C 2.532 180.210 177.584 0.157 0.000 1.186 471 A CA 2.096 54.185 52.037 0.087 0.000 0.616 471 A CB -1.064 17.945 19.000 0.015 0.000 0.823 471 A HN 1.128 nan 8.150 nan 0.000 0.442 472 A N -0.218 122.657 122.820 0.092 0.000 1.933 472 A HA -0.039 4.274 4.320 -0.010 0.000 0.218 472 A C 2.140 179.825 177.584 0.168 0.000 1.175 472 A CA 1.446 53.516 52.037 0.054 0.000 0.628 472 A CB -0.652 18.381 19.000 0.056 0.000 0.814 472 A HN 0.478 nan 8.150 nan 0.000 0.444 473 L N -0.293 121.095 121.223 0.275 0.000 2.081 473 L HA -0.181 4.152 4.340 -0.010 0.000 0.212 473 L C 1.835 178.839 176.870 0.224 0.000 1.080 473 L CA 1.155 56.191 54.840 0.327 0.000 0.754 473 L CB -0.531 41.639 42.059 0.185 0.000 0.893 473 L HN 0.304 nan 8.230 nan 0.000 0.433 474 E N -1.020 119.276 120.200 0.160 0.000 2.526 474 E HA -0.079 4.265 4.350 -0.010 0.000 0.198 474 E C 1.312 177.862 176.600 -0.083 0.000 1.091 474 E CA 0.597 57.032 56.400 0.058 0.000 0.880 474 E CB -0.089 29.643 29.700 0.052 0.000 0.873 474 E HN 0.594 nan 8.360 nan 0.000 0.527 475 H N -1.674 117.391 119.070 -0.008 0.000 2.926 475 H HA 0.119 4.668 4.556 -0.010 0.000 0.249 475 H C 0.365 175.641 175.328 -0.085 0.000 0.963 475 H CA -0.101 55.902 56.048 -0.076 0.000 1.158 475 H CB 0.612 30.286 29.762 -0.147 0.000 1.445 475 H HN 0.230 nan 8.280 nan 0.000 0.452 476 H N 0.000 119.143 119.070 0.122 0.000 2.539 476 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 476 H CA 0.000 56.090 56.048 0.070 0.000 1.023 476 H CB 0.000 29.794 29.762 0.053 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496