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 2ijz_1_A DATA FIRST_RESID 9 DATA SEQUENCE LIDFLKASPT PFHATASLAR RLEAAGYRRL DEXXXXXXXX GGRYYVTRND DATA SEQUENCE SSLIAIRLGX XSPLESGFRL VGAHTDSPCL RVKPNPEIAR NGFLQLGVEV DATA SEQUENCE YGGALFAPWF DRDLSLAGRV TFRANGKLES RLVDFRKAIA VIPNLNXXXX DATA SEQUENCE XXXXXXXPIN AQNELPPIIA QLAPGEXXXX XXXXXXXXXX XXXXTADVVL DATA SEQUENCE DYELSFYDTQ SAAVVGLNDE FIAGARLDNL LSCHAGLEAL LNAEGDENCI DATA SEQUENCE LVCTDHEEVG SCSHCGADGP FLEQVLRRLL PEGDAFSRAI QRSLLVSADN DATA SEQUENCE AHGVHPNYAD RHDANHGPAL NGGPVIKINS NQRYATNSET AGFFRHLCQD DATA SEQUENCE SEVPVQSFVT RSDMGCGSTI GPITASQVGV RTVDIGLPTF AMHSIRELAG DATA SEQUENCE SHDLAHLVKV LGAFYASS 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.737 176.870 -0.222 0.000 1.165 9 L CA 0.000 54.594 54.840 -0.411 0.000 0.813 9 L CB 0.000 nan 42.059 nan 0.000 0.961 10 I N 0.610 121.027 120.570 -0.256 0.000 2.382 10 I HA 0.663 4.834 4.170 0.001 0.000 0.286 10 I C -0.476 175.604 176.117 -0.062 0.000 1.002 10 I CA -0.026 61.211 61.300 -0.105 0.000 1.135 10 I CB 1.529 39.486 38.000 -0.072 0.000 1.288 10 I HN 0.633 nan 8.210 nan 0.000 0.448 11 D N 4.581 124.984 120.400 0.004 0.000 2.755 11 D HA 0.138 4.779 4.640 0.001 0.000 0.257 11 D C 0.628 176.988 176.300 0.100 0.000 1.291 11 D CA 0.217 54.233 54.000 0.026 0.000 0.836 11 D CB 0.256 41.070 40.800 0.023 0.000 1.059 11 D HN 0.467 nan 8.370 nan 0.000 0.486 12 F N 0.499 120.417 119.950 -0.053 0.000 2.557 12 F HA 0.198 4.726 4.527 0.001 0.000 0.278 12 F C 1.460 177.230 175.800 -0.050 0.000 1.051 12 F CA 0.119 58.093 58.000 -0.044 0.000 1.357 12 F CB 0.146 39.122 39.000 -0.040 0.000 1.104 12 F HN -0.007 nan 8.300 nan 0.000 0.654 13 L N -0.470 120.730 121.223 -0.038 0.000 2.395 13 L HA 0.157 4.497 4.340 0.001 0.000 0.218 13 L C 1.917 178.699 176.870 -0.147 0.000 1.130 13 L CA 1.137 55.893 54.840 -0.139 0.000 0.826 13 L CB -0.546 41.486 42.059 -0.045 0.000 0.941 13 L HN 0.048 nan 8.230 nan 0.000 0.451 14 K N 1.624 121.962 120.400 -0.102 0.000 2.228 14 K HA 0.145 4.465 4.320 0.001 0.000 0.202 14 K C 1.639 178.190 176.600 -0.082 0.000 1.051 14 K CA 1.131 57.371 56.287 -0.079 0.000 0.960 14 K CB -0.101 32.368 32.500 -0.052 0.000 0.743 14 K HN 0.409 nan 8.250 nan 0.000 0.458 15 A N -0.311 122.436 122.820 -0.122 0.000 2.359 15 A HA 0.190 4.511 4.320 0.001 0.000 0.240 15 A C 1.089 178.562 177.584 -0.184 0.000 1.306 15 A CA 0.204 52.166 52.037 -0.125 0.000 0.898 15 A CB -0.176 18.757 19.000 -0.112 0.000 0.956 15 A HN 0.247 nan 8.150 nan 0.000 0.497 16 S N 0.416 115.997 115.700 -0.198 0.000 2.691 16 S HA 0.078 4.548 4.470 0.001 0.000 0.241 16 S C -0.805 173.705 174.600 -0.150 0.000 1.077 16 S CA 0.581 58.656 58.200 -0.208 0.000 0.900 16 S CB -0.340 62.698 63.200 -0.270 0.000 0.805 16 S HN 0.542 nan 8.310 nan 0.000 0.529 17 P HA 0.091 nan 4.420 nan 0.000 0.231 17 P C 0.928 178.118 177.300 -0.183 0.000 1.168 17 P CA 1.038 64.004 63.100 -0.222 0.000 0.779 17 P CB -0.271 31.277 31.700 -0.255 0.000 0.844 18 T N 1.413 115.951 114.554 -0.027 0.000 2.643 18 T HA -0.035 4.316 4.350 0.001 0.000 0.264 18 T C -0.655 174.073 174.700 0.046 0.000 1.045 18 T CA 2.247 64.387 62.100 0.067 0.000 1.155 18 T CB -1.770 67.124 68.868 0.043 0.000 0.863 18 T HN 0.249 nan 8.240 nan 0.000 0.420 19 P HA 0.055 nan 4.420 nan 0.000 0.225 19 P C 1.119 178.426 177.300 0.012 0.000 1.156 19 P CA 0.440 63.542 63.100 0.004 0.000 0.787 19 P CB -0.139 31.553 31.700 -0.014 0.000 0.802 20 F N 0.437 120.293 119.950 -0.155 0.000 2.084 20 F HA -0.186 4.341 4.527 0.001 0.000 0.296 20 F C 2.173 177.894 175.800 -0.131 0.000 1.111 20 F CA 1.768 59.656 58.000 -0.187 0.000 1.224 20 F CB -0.946 37.884 39.000 -0.284 0.000 0.991 20 F HN -0.010 nan 8.300 nan 0.000 0.471 21 H N -0.558 118.457 119.070 -0.093 0.000 2.422 21 H HA -0.070 4.487 4.556 0.001 0.000 0.298 21 H C 2.318 177.538 175.328 -0.180 0.000 1.098 21 H CA 0.874 56.817 56.048 -0.176 0.000 1.315 21 H CB -0.260 29.490 29.762 -0.020 0.000 1.382 21 H HN 0.390 nan 8.280 nan 0.000 0.523 22 A N 0.380 123.195 122.820 -0.008 0.000 1.930 22 A HA -0.178 4.143 4.320 0.001 0.000 0.217 22 A C 2.468 179.995 177.584 -0.094 0.000 1.175 22 A CA 1.874 53.890 52.037 -0.035 0.000 0.627 22 A CB -0.770 18.222 19.000 -0.013 0.000 0.815 22 A HN 0.569 nan 8.150 nan 0.000 0.443 23 T N -2.911 111.550 114.554 -0.156 0.000 2.978 23 T HA 0.341 4.691 4.350 0.001 0.000 0.262 23 T C 1.308 175.839 174.700 -0.282 0.000 1.063 23 T CA 0.822 62.810 62.100 -0.187 0.000 1.140 23 T CB -0.289 68.479 68.868 -0.167 0.000 0.886 23 T HN 0.576 nan 8.240 nan 0.000 0.470 24 A N 2.265 124.800 122.820 -0.476 0.000 3.019 24 A HA 0.504 4.824 4.320 0.001 0.000 0.262 24 A C 2.027 179.456 177.584 -0.259 0.000 1.509 24 A CA 0.178 51.898 52.037 -0.529 0.000 1.159 24 A CB -0.952 17.353 19.000 -1.159 0.000 1.042 24 A HN 0.591 nan 8.150 nan 0.000 0.641 25 S N -0.689 114.905 115.700 -0.176 0.000 2.419 25 S HA 0.034 4.504 4.470 0.001 0.000 0.233 25 S C 0.627 175.163 174.600 -0.107 0.000 1.016 25 S CA 0.856 58.987 58.200 -0.116 0.000 0.974 25 S CB -0.303 62.836 63.200 -0.102 0.000 0.786 25 S HN 0.489 nan 8.310 nan 0.000 0.492 26 L N -1.020 120.138 121.223 -0.110 0.000 2.171 26 L HA 0.830 5.170 4.340 0.001 0.000 0.253 26 L C 1.260 178.102 176.870 -0.046 0.000 1.054 26 L CA 0.001 54.791 54.840 -0.084 0.000 0.927 26 L CB 0.580 42.575 42.059 -0.107 0.000 1.513 26 L HN -0.036 nan 8.230 nan 0.000 0.471 27 A N 0.011 122.827 122.820 -0.006 0.000 1.897 27 A HA -0.092 4.228 4.320 0.001 0.000 0.215 27 A C 1.864 179.474 177.584 0.044 0.000 1.181 27 A CA 1.732 53.796 52.037 0.045 0.000 0.620 27 A CB -0.565 18.487 19.000 0.087 0.000 0.821 27 A HN 0.738 nan 8.150 nan 0.000 0.443 28 R N -1.809 118.710 120.500 0.032 0.000 2.210 28 R HA 0.149 4.489 4.340 0.001 0.000 0.203 28 R C 1.628 177.939 176.300 0.017 0.000 1.010 28 R CA 0.324 56.450 56.100 0.044 0.000 1.008 28 R CB -0.145 30.187 30.300 0.053 0.000 0.923 28 R HN 0.170 nan 8.270 nan 0.000 0.469 29 R N 1.033 121.514 120.500 -0.032 0.000 2.193 29 R HA 0.054 4.394 4.340 0.001 0.000 0.213 29 R C 2.083 178.304 176.300 -0.131 0.000 1.055 29 R CA 0.543 56.596 56.100 -0.078 0.000 0.995 29 R CB -0.490 29.749 30.300 -0.103 0.000 0.893 29 R HN 0.312 nan 8.270 nan 0.000 0.459 30 L N 0.974 122.128 121.223 -0.114 0.000 2.072 30 L HA -0.130 4.210 4.340 0.001 0.000 0.205 30 L C 2.318 179.188 176.870 0.000 0.000 1.079 30 L CA 1.378 56.138 54.840 -0.133 0.000 0.752 30 L CB -0.097 41.937 42.059 -0.041 0.000 0.906 30 L HN 0.034 nan 8.230 nan 0.000 0.436 31 E N 0.015 120.242 120.200 0.046 0.000 2.077 31 E HA -0.228 4.123 4.350 0.001 0.000 0.193 31 E C 2.026 178.693 176.600 0.111 0.000 0.989 31 E CA 1.538 58.008 56.400 0.118 0.000 0.800 31 E CB -0.125 29.663 29.700 0.145 0.000 0.746 31 E HN 0.552 nan 8.360 nan 0.000 0.452 32 A N 0.601 123.424 122.820 0.005 0.000 1.873 32 A HA -0.025 4.295 4.320 0.001 0.000 0.215 32 A C 2.382 179.697 177.584 -0.448 0.000 1.186 32 A CA 1.852 53.753 52.037 -0.226 0.000 0.616 32 A CB -0.907 18.033 19.000 -0.100 0.000 0.823 32 A HN 0.370 nan 8.150 nan 0.000 0.442 33 A N -0.658 122.029 122.820 -0.222 0.000 2.119 33 A HA 0.258 4.579 4.320 0.001 0.000 0.217 33 A C 2.191 179.790 177.584 0.025 0.000 1.153 33 A CA 1.537 53.495 52.037 -0.132 0.000 0.692 33 A CB -0.995 17.895 19.000 -0.184 0.000 0.799 33 A HN 0.624 nan 8.150 nan 0.000 0.458 34 G N -0.159 108.656 108.800 0.024 0.000 2.424 34 G HA2 -0.182 3.779 3.960 0.001 0.000 0.214 34 G HA3 -0.182 3.779 3.960 0.001 0.000 0.214 34 G C 1.478 176.327 174.900 -0.085 0.000 1.202 34 G CA 1.159 46.293 45.100 0.056 0.000 0.793 34 G HN 0.825 nan 8.290 nan 0.000 0.534 35 Y N 0.080 120.288 120.300 -0.152 0.000 2.516 35 Y HA 0.307 4.857 4.550 0.001 0.000 0.291 35 Y C 2.651 178.451 175.900 -0.167 0.000 1.131 35 Y CA 0.491 58.384 58.100 -0.346 0.000 1.281 35 Y CB -0.147 38.020 38.460 -0.489 0.000 1.013 35 Y HN -0.004 nan 8.280 nan 0.000 0.554 36 R N 0.451 120.685 120.500 -0.443 0.000 2.115 36 R HA -0.082 4.258 4.340 0.001 0.000 0.230 36 R C 2.382 178.629 176.300 -0.089 0.000 1.111 36 R CA 1.399 57.353 56.100 -0.243 0.000 0.976 36 R CB -0.167 29.955 30.300 -0.297 0.000 0.870 36 R HN 0.380 nan 8.270 nan 0.000 0.445 37 R N 0.452 120.898 120.500 -0.090 0.000 2.146 37 R HA 0.036 4.376 4.340 0.001 0.000 0.206 37 R C 0.452 176.721 176.300 -0.051 0.000 1.049 37 R CA 0.192 56.258 56.100 -0.057 0.000 1.029 37 R CB 0.074 30.335 30.300 -0.066 0.000 0.949 37 R HN 0.033 nan 8.270 nan 0.000 0.471 38 L N 3.943 125.119 121.223 -0.080 0.000 2.376 38 L HA 0.097 4.438 4.340 0.001 0.000 0.250 38 L C -1.563 175.277 176.870 -0.050 0.000 1.335 38 L CA 0.427 55.215 54.840 -0.086 0.000 1.214 38 L CB -0.231 41.742 42.059 -0.142 0.000 1.395 38 L HN 0.173 nan 8.230 nan 0.000 0.424 39 D N 2.617 123.030 120.400 0.022 0.000 2.804 39 D HA 0.244 4.884 4.640 0.001 0.000 0.209 39 D C -0.750 175.585 176.300 0.058 0.000 1.314 39 D CA -0.508 53.550 54.000 0.096 0.000 0.894 39 D CB 1.022 41.927 40.800 0.174 0.000 1.615 39 D HN 0.087 nan 8.370 nan 0.000 0.571 50 G N 0.174 108.894 108.800 -0.133 0.000 2.477 50 G HA2 0.655 4.616 3.960 0.001 0.000 0.304 50 G HA3 0.655 4.616 3.960 0.001 0.000 0.304 50 G C 0.251 174.880 174.900 -0.452 0.000 1.175 50 G CA -0.878 43.956 45.100 -0.445 0.000 0.907 50 G HN 0.704 nan 8.290 nan 0.000 0.509 51 R N -0.963 119.101 120.500 -0.727 0.000 2.522 51 R HA 0.236 4.576 4.340 0.001 0.000 0.373 51 R C -1.200 174.973 176.300 -0.213 0.000 1.062 51 R CA -0.831 55.074 56.100 -0.326 0.000 1.167 51 R CB -1.166 29.028 30.300 -0.177 0.000 1.378 51 R HN 0.408 nan 8.270 nan 0.000 0.662 52 Y N 1.030 121.377 120.300 0.078 0.000 2.281 52 Y HA 0.490 5.041 4.550 0.001 0.000 0.337 52 Y C 0.471 176.455 175.900 0.139 0.000 1.304 52 Y CA -0.793 57.333 58.100 0.044 0.000 1.465 52 Y CB 0.435 38.881 38.460 -0.024 0.000 1.350 52 Y HN 0.263 nan 8.280 nan 0.000 0.575 53 Y N -2.679 117.734 120.300 0.188 0.000 2.544 53 Y HA 0.771 5.321 4.550 0.001 0.000 0.342 53 Y C -1.851 174.089 175.900 0.068 0.000 1.062 53 Y CA -1.847 56.321 58.100 0.113 0.000 1.023 53 Y CB 0.611 39.126 38.460 0.091 0.000 1.308 53 Y HN 0.333 nan 8.280 nan 0.000 0.457 54 V N 2.313 122.344 119.914 0.194 0.000 2.581 54 V HA 0.452 4.573 4.120 0.001 0.000 0.303 54 V C -0.050 176.136 176.094 0.152 0.000 1.041 54 V CA -0.130 62.221 62.300 0.085 0.000 0.907 54 V CB 1.519 33.370 31.823 0.046 0.000 0.994 54 V HN 1.101 nan 8.190 nan 0.000 0.442 55 T N 1.393 115.998 114.554 0.084 0.000 3.026 55 T HA 0.175 4.525 4.350 0.001 0.000 0.245 55 T C 1.431 176.152 174.700 0.035 0.000 1.004 55 T CA 0.475 62.627 62.100 0.087 0.000 1.069 55 T CB 0.159 69.060 68.868 0.054 0.000 1.005 55 T HN 0.682 nan 8.240 nan 0.000 0.472 56 R N 0.957 121.456 120.500 -0.001 0.000 3.596 56 R HA -0.322 4.019 4.340 0.001 0.000 0.259 56 R C 1.140 177.425 176.300 -0.025 0.000 0.674 56 R CA 2.233 58.320 56.100 -0.021 0.000 1.213 56 R CB -1.547 28.737 30.300 -0.026 0.000 0.823 56 R HN 0.425 nan 8.270 nan 0.000 0.604 57 N N 1.089 119.778 118.700 -0.019 0.000 2.398 57 N HA -0.069 4.672 4.740 0.001 0.000 0.188 57 N C -0.694 174.806 175.510 -0.018 0.000 1.122 57 N CA 1.073 54.104 53.050 -0.032 0.000 0.866 57 N CB 0.177 38.642 38.487 -0.035 0.000 0.970 57 N HN 0.380 nan 8.380 nan 0.000 0.462 58 D N -0.586 119.821 120.400 0.011 0.000 2.981 58 D HA -0.128 4.512 4.640 0.001 0.000 0.223 58 D C -0.010 176.330 176.300 0.067 0.000 1.151 58 D CA 0.791 54.817 54.000 0.043 0.000 0.827 58 D CB -1.373 39.444 40.800 0.029 0.000 1.101 58 D HN 0.273 nan 8.370 nan 0.000 0.426 59 S N -1.764 113.976 115.700 0.068 0.000 2.546 59 S HA 0.091 4.562 4.470 0.001 0.000 0.282 59 S C 0.213 174.877 174.600 0.107 0.000 1.074 59 S CA -0.180 58.073 58.200 0.088 0.000 1.254 59 S CB 1.154 64.403 63.200 0.081 0.000 1.103 59 S HN 0.104 nan 8.310 nan 0.000 0.589 60 S N 2.255 118.011 115.700 0.093 0.000 2.520 60 S HA 0.597 5.068 4.470 0.001 0.000 0.324 60 S C -0.989 173.670 174.600 0.098 0.000 1.069 60 S CA -0.385 57.879 58.200 0.107 0.000 1.121 60 S CB 1.300 64.549 63.200 0.081 0.000 0.971 60 S HN 0.288 nan 8.310 nan 0.000 0.463 61 L N 4.753 126.041 121.223 0.108 0.000 2.295 61 L HA 0.649 4.989 4.340 0.001 0.000 0.285 61 L C -1.082 175.864 176.870 0.127 0.000 1.035 61 L CA -0.287 54.628 54.840 0.125 0.000 0.806 61 L CB 0.857 42.986 42.059 0.116 0.000 1.214 61 L HN 0.590 nan 8.230 nan 0.000 0.426 62 I N 5.096 125.760 120.570 0.156 0.000 2.439 62 I HA 0.477 4.647 4.170 0.001 0.000 0.283 62 I C -0.391 175.842 176.117 0.194 0.000 1.023 62 I CA -0.535 60.861 61.300 0.160 0.000 1.100 62 I CB 1.786 39.874 38.000 0.146 0.000 1.238 62 I HN 0.709 nan 8.210 nan 0.000 0.445 63 A N 7.985 130.909 122.820 0.173 0.000 2.294 63 A HA 0.758 5.079 4.320 0.001 0.000 0.316 63 A C -0.476 177.202 177.584 0.156 0.000 1.359 63 A CA -0.300 51.846 52.037 0.182 0.000 0.956 63 A CB -0.140 18.931 19.000 0.119 0.000 1.155 63 A HN 0.599 nan 8.150 nan 0.000 0.544 64 I N 2.178 122.859 120.570 0.184 0.000 2.428 64 I HA 0.548 4.718 4.170 0.001 0.000 0.296 64 I C 0.620 176.808 176.117 0.119 0.000 0.985 64 I CA -0.298 61.113 61.300 0.185 0.000 1.260 64 I CB 1.222 39.369 38.000 0.246 0.000 1.389 64 I HN 0.621 nan 8.210 nan 0.000 0.484 65 R N 6.696 127.245 120.500 0.081 0.000 2.538 65 R HA 0.601 4.942 4.340 0.001 0.000 0.292 65 R C -2.027 174.274 176.300 0.001 0.000 1.008 65 R CA -0.573 55.520 56.100 -0.012 0.000 0.896 65 R CB 1.352 31.603 30.300 -0.082 0.000 1.187 65 R HN 0.697 nan 8.270 nan 0.000 0.440 66 L N 2.822 124.034 121.223 -0.019 0.000 2.334 66 L HA 0.758 5.098 4.340 0.001 0.000 0.275 66 L C 0.760 177.605 176.870 -0.042 0.000 1.036 66 L CA -0.791 54.043 54.840 -0.010 0.000 0.807 66 L CB 2.031 44.112 42.059 0.037 0.000 1.231 66 L HN 0.827 nan 8.230 nan 0.000 0.438 71 P HA 0.263 nan 4.420 nan 0.000 0.277 71 P C 0.973 178.234 177.300 -0.064 0.000 1.617 71 P CA 0.041 63.091 63.100 -0.083 0.000 0.829 71 P CB -0.190 31.464 31.700 -0.077 0.000 1.774 72 L N 0.037 121.227 121.223 -0.055 0.000 3.572 72 L HA -0.343 3.998 4.340 0.001 0.000 0.053 72 L C 1.258 178.112 176.870 -0.027 0.000 4.349 72 L CA 2.696 57.525 54.840 -0.017 0.000 0.629 72 L CB -1.243 40.818 42.059 0.003 0.000 3.504 72 L HN 0.320 nan 8.230 nan 0.000 0.812 73 E N -0.506 119.677 120.200 -0.028 0.000 2.368 73 E HA 0.153 4.503 4.350 0.001 0.000 0.188 73 E C 1.360 177.938 176.600 -0.037 0.000 1.061 73 E CA 0.791 57.177 56.400 -0.023 0.000 0.933 73 E CB 0.493 30.186 29.700 -0.012 0.000 1.091 73 E HN 0.530 nan 8.360 nan 0.000 0.458 74 S N -0.074 115.586 115.700 -0.067 0.000 2.506 74 S HA 0.341 4.812 4.470 0.001 0.000 0.219 74 S C 0.983 175.524 174.600 -0.097 0.000 1.031 74 S CA 0.676 58.827 58.200 -0.082 0.000 0.911 74 S CB -0.044 63.091 63.200 -0.108 0.000 0.812 74 S HN 0.624 nan 8.310 nan 0.000 0.497 75 G N 0.444 109.175 108.800 -0.116 0.000 2.741 75 G HA2 -0.191 3.769 3.960 0.001 0.000 0.222 75 G HA3 -0.191 3.769 3.960 0.001 0.000 0.222 75 G C -0.585 174.205 174.900 -0.184 0.000 1.364 75 G CA -0.277 44.775 45.100 -0.080 0.000 0.866 75 G HN 0.394 nan 8.290 nan 0.000 0.555 76 F N -0.145 119.805 119.950 -0.001 0.000 2.575 76 F HA 0.779 5.306 4.527 0.001 0.000 0.330 76 F C 1.060 176.885 175.800 0.042 0.000 1.056 76 F CA -0.928 57.086 58.000 0.024 0.000 0.964 76 F CB 2.008 41.030 39.000 0.036 0.000 1.258 76 F HN 0.259 nan 8.300 nan 0.000 0.484 77 R N 2.977 123.676 120.500 0.331 0.000 2.868 77 R HA 0.333 4.673 4.340 0.001 0.000 0.289 77 R C -1.468 175.106 176.300 0.457 0.000 1.443 77 R CA -0.509 55.754 56.100 0.272 0.000 1.651 77 R CB -0.022 30.257 30.300 -0.035 0.000 1.242 77 R HN 0.454 nan 8.270 nan 0.000 0.621 78 L N 0.428 121.876 121.223 0.375 0.000 2.439 78 L HA 0.408 4.749 4.340 0.001 0.000 0.269 78 L C 0.547 177.570 176.870 0.254 0.000 1.179 78 L CA -0.088 54.905 54.840 0.255 0.000 0.828 78 L CB 0.803 42.914 42.059 0.087 0.000 1.106 78 L HN -0.011 nan 8.230 nan 0.000 0.467 79 V N 1.096 121.128 119.914 0.196 0.000 3.023 79 V HA 0.930 5.051 4.120 0.001 0.000 0.294 79 V C -0.658 175.487 176.094 0.084 0.000 1.324 79 V CA 0.282 62.639 62.300 0.096 0.000 0.979 79 V CB 1.988 33.873 31.823 0.103 0.000 1.093 79 V HN 0.895 nan 8.190 nan 0.000 0.434 80 G N 3.307 112.121 108.800 0.023 0.000 2.601 80 G HA2 0.968 4.928 3.960 0.001 0.000 0.291 80 G HA3 0.968 4.928 3.960 0.001 0.000 0.291 80 G C -1.255 173.625 174.900 -0.034 0.000 1.456 80 G CA -0.003 45.102 45.100 0.008 0.000 0.804 80 G HN 1.853 nan 8.290 nan 0.000 0.499 81 A N 0.176 122.930 122.820 -0.111 0.000 2.589 81 A HA 0.789 5.109 4.320 0.001 0.000 0.296 81 A C -0.513 176.952 177.584 -0.198 0.000 1.062 81 A CA -0.570 51.401 52.037 -0.111 0.000 0.686 81 A CB 0.717 19.668 19.000 -0.082 0.000 1.282 81 A HN 1.999 nan 8.150 nan 0.000 0.404 82 H N -0.398 118.636 119.070 -0.060 0.000 2.679 82 H HA 0.536 5.093 4.556 0.001 0.000 0.369 82 H C 1.149 176.506 175.328 0.049 0.000 1.178 82 H CA 0.367 56.434 56.048 0.032 0.000 1.419 82 H CB 0.504 30.398 29.762 0.220 0.000 1.458 82 H HN 0.591 nan 8.280 nan 0.000 0.605 83 T N -1.936 112.727 114.554 0.182 0.000 3.033 83 T HA -0.036 4.315 4.350 0.001 0.000 0.248 83 T C 0.563 175.364 174.700 0.167 0.000 1.040 83 T CA 0.175 62.351 62.100 0.127 0.000 1.133 83 T CB -0.329 68.614 68.868 0.126 0.000 0.895 83 T HN 0.819 nan 8.240 nan 0.000 0.465 84 D N 2.683 123.253 120.400 0.283 0.000 2.360 84 D HA 0.336 4.976 4.640 0.001 0.000 0.242 84 D C -0.304 176.152 176.300 0.260 0.000 1.184 84 D CA -0.287 53.869 54.000 0.260 0.000 0.930 84 D CB 1.133 42.120 40.800 0.311 0.000 1.161 84 D HN 0.500 nan 8.370 nan 0.000 0.447 85 S N -1.152 114.649 115.700 0.168 0.000 2.536 85 S HA 0.480 4.950 4.470 0.001 0.000 0.271 85 S C -3.103 171.513 174.600 0.026 0.000 1.134 85 S CA -1.481 56.756 58.200 0.062 0.000 0.897 85 S CB 1.492 64.707 63.200 0.024 0.000 1.094 85 S HN 0.201 nan 8.310 nan 0.000 0.473 86 P HA 0.158 nan 4.420 nan 0.000 0.255 86 P C 0.000 177.293 177.300 -0.012 0.000 1.173 86 P CA 0.104 63.122 63.100 -0.136 0.000 0.780 86 P CB -0.644 30.892 31.700 -0.274 0.000 0.758 87 C N 2.366 121.711 119.300 0.076 0.000 3.335 87 C HA 0.641 5.102 4.460 0.001 0.000 0.356 87 C C -1.124 173.879 174.990 0.021 0.000 1.570 87 C CA -1.105 57.930 59.018 0.028 0.000 1.271 87 C CB 0.383 28.120 27.740 -0.005 0.000 1.873 87 C HN 0.195 nan 8.230 nan 0.000 0.439 88 L N 2.113 123.304 121.223 -0.053 0.000 2.272 88 L HA 0.569 4.910 4.340 0.001 0.000 0.284 88 L C 0.350 177.137 176.870 -0.138 0.000 1.045 88 L CA 0.221 55.010 54.840 -0.085 0.000 0.842 88 L CB 0.324 42.313 42.059 -0.116 0.000 1.224 88 L HN 0.730 nan 8.230 nan 0.000 0.430 89 R N 2.641 123.058 120.500 -0.138 0.000 2.234 89 R HA 0.473 4.814 4.340 0.001 0.000 0.324 89 R C -0.878 175.326 176.300 -0.161 0.000 1.054 89 R CA -0.420 55.550 56.100 -0.217 0.000 0.912 89 R CB 0.664 30.764 30.300 -0.334 0.000 1.030 89 R HN 0.364 nan 8.270 nan 0.000 0.455 90 V N 5.332 125.164 119.914 -0.137 0.000 2.655 90 V HA 0.054 4.174 4.120 0.001 0.000 0.300 90 V C 0.755 176.814 176.094 -0.058 0.000 1.044 90 V CA -0.077 62.178 62.300 -0.076 0.000 1.095 90 V CB 0.544 32.355 31.823 -0.021 0.000 0.952 90 V HN 0.772 nan 8.190 nan 0.000 0.485 91 K N 5.135 125.512 120.400 -0.038 0.000 2.187 91 K HA 0.151 4.472 4.320 0.001 0.000 0.247 91 K C -1.463 175.135 176.600 -0.004 0.000 1.019 91 K CA -1.027 55.245 56.287 -0.026 0.000 0.893 91 K CB -0.002 32.490 32.500 -0.013 0.000 1.025 91 K HN 0.373 nan 8.250 nan 0.000 0.500 92 P HA -0.220 nan 4.420 nan 0.000 0.206 92 P C -0.340 176.974 177.300 0.024 0.000 1.142 92 P CA 1.545 64.654 63.100 0.016 0.000 0.946 92 P CB 0.181 31.890 31.700 0.015 0.000 0.777 93 N N -1.350 117.363 118.700 0.021 0.000 2.790 93 N HA 0.180 4.920 4.740 0.001 0.000 0.256 93 N C -2.556 172.967 175.510 0.022 0.000 1.409 93 N CA -0.691 52.377 53.050 0.031 0.000 0.799 93 N CB 1.255 39.746 38.487 0.007 0.000 1.170 93 N HN 0.165 nan 8.380 nan 0.000 0.507 94 P HA 0.234 nan 4.420 nan 0.000 0.205 94 P C -0.563 176.768 177.300 0.051 0.000 1.858 94 P CA -0.193 62.927 63.100 0.033 0.000 0.998 94 P CB 0.167 31.884 31.700 0.029 0.000 1.875 95 E N 1.809 122.034 120.200 0.042 0.000 2.029 95 E HA 0.176 4.526 4.350 0.001 0.000 0.276 95 E C 0.140 176.766 176.600 0.043 0.000 1.163 95 E CA 0.003 56.437 56.400 0.056 0.000 0.909 95 E CB 0.621 30.337 29.700 0.027 0.000 1.046 95 E HN 0.471 nan 8.360 nan 0.000 0.406 96 I N 2.103 122.709 120.570 0.060 0.000 2.371 96 I HA 0.262 4.432 4.170 0.001 0.000 0.282 96 I C 0.065 176.223 176.117 0.068 0.000 1.031 96 I CA -0.680 60.654 61.300 0.056 0.000 1.180 96 I CB 1.393 39.427 38.000 0.057 0.000 1.336 96 I HN 0.283 nan 8.210 nan 0.000 0.467 97 A N 7.540 130.391 122.820 0.050 0.000 2.444 97 A HA 0.649 4.970 4.320 0.001 0.000 0.332 97 A C -0.070 177.532 177.584 0.030 0.000 1.430 97 A CA -0.472 51.592 52.037 0.044 0.000 0.975 97 A CB 0.124 19.139 19.000 0.025 0.000 1.147 97 A HN 0.716 nan 8.150 nan 0.000 0.524 98 R N 2.383 122.915 120.500 0.054 0.000 2.561 98 R HA 0.377 4.717 4.340 0.001 0.000 0.297 98 R C -0.428 175.857 176.300 -0.025 0.000 0.969 98 R CA -0.833 55.291 56.100 0.040 0.000 0.879 98 R CB 1.132 31.487 30.300 0.093 0.000 1.178 98 R HN 0.784 nan 8.270 nan 0.000 0.445 99 N N 1.281 119.904 118.700 -0.128 0.000 2.714 99 N HA -0.216 4.524 4.740 0.001 0.000 0.250 99 N C 0.642 175.669 175.510 -0.804 0.000 1.117 99 N CA 1.555 54.404 53.050 -0.336 0.000 0.719 99 N CB -0.983 37.406 38.487 -0.164 0.000 1.081 99 N HN 1.126 nan 8.380 nan 0.000 0.557 100 G N -1.811 106.682 108.800 -0.512 0.000 2.176 100 G HA2 -0.318 3.642 3.960 0.001 0.000 0.253 100 G HA3 -0.318 3.642 3.960 0.001 0.000 0.253 100 G C -0.042 174.616 174.900 -0.404 0.000 0.979 100 G CA 0.367 45.185 45.100 -0.470 0.000 0.641 100 G HN 0.435 nan 8.290 nan 0.000 0.530 101 F N -0.007 119.949 119.950 0.010 0.000 2.436 101 F HA 0.690 5.218 4.527 0.000 0.000 0.340 101 F C 0.593 176.403 175.800 0.017 0.000 1.113 101 F CA -1.193 56.813 58.000 0.010 0.000 1.022 101 F CB 1.637 40.644 39.000 0.011 0.000 1.128 101 F HN 0.032 nan 8.300 nan 0.000 0.466 102 L N 3.736 125.075 121.223 0.193 0.000 2.292 102 L HA 0.401 4.742 4.340 0.001 0.000 0.284 102 L C -0.667 176.282 176.870 0.132 0.000 1.065 102 L CA -0.100 54.817 54.840 0.128 0.000 0.806 102 L CB 0.960 43.073 42.059 0.091 0.000 1.175 102 L HN 0.699 nan 8.230 nan 0.000 0.431 103 Q N 4.706 124.581 119.800 0.125 0.000 2.433 103 Q HA 0.583 4.924 4.340 0.001 0.000 0.279 103 Q C -1.524 174.549 176.000 0.122 0.000 1.105 103 Q CA -0.870 55.007 55.803 0.122 0.000 0.815 103 Q CB 3.042 31.841 28.738 0.101 0.000 1.403 103 Q HN 0.554 nan 8.270 nan 0.000 0.435 104 L N 1.213 122.515 121.223 0.130 0.000 2.345 104 L HA 0.465 4.805 4.340 0.001 0.000 0.274 104 L C 0.350 177.245 176.870 0.043 0.000 0.999 104 L CA -0.795 54.107 54.840 0.104 0.000 0.849 104 L CB 1.604 43.754 42.059 0.153 0.000 1.220 104 L HN 0.724 nan 8.230 nan 0.000 0.422 105 G N 2.623 111.440 108.800 0.028 0.000 2.353 105 G HA2 0.363 4.324 3.960 0.001 0.000 0.239 105 G HA3 0.363 4.324 3.960 0.001 0.000 0.239 105 G C -0.096 174.790 174.900 -0.022 0.000 1.295 105 G CA -0.118 44.983 45.100 0.002 0.000 0.884 105 G HN 0.436 nan 8.290 nan 0.000 0.537 106 V N 0.068 119.957 119.914 -0.042 0.000 2.864 106 V HA 0.674 4.795 4.120 0.001 0.000 0.314 106 V C -0.268 175.796 176.094 -0.050 0.000 1.073 106 V CA -1.385 60.877 62.300 -0.063 0.000 0.956 106 V CB 2.087 33.853 31.823 -0.095 0.000 1.023 106 V HN 0.749 nan 8.190 nan 0.000 0.435 107 E N 1.381 121.550 120.200 -0.052 0.000 2.231 107 E HA 0.474 4.824 4.350 0.001 0.000 0.277 107 E C -0.762 175.835 176.600 -0.004 0.000 0.999 107 E CA -0.847 55.538 56.400 -0.026 0.000 0.827 107 E CB 2.221 31.904 29.700 -0.028 0.000 1.101 107 E HN 0.633 nan 8.360 nan 0.000 0.393 108 V N 4.093 124.011 119.914 0.007 0.000 2.055 108 V HA -0.034 4.086 4.120 0.001 0.000 0.248 108 V C -0.387 175.727 176.094 0.033 0.000 1.476 108 V CA -0.118 62.187 62.300 0.009 0.000 1.417 108 V CB -1.586 30.235 31.823 -0.003 0.000 1.465 108 V HN 0.521 nan 8.190 nan 0.000 0.502 109 Y N 3.663 123.915 120.300 -0.081 0.000 2.402 109 Y HA 0.510 5.061 4.550 0.001 0.000 0.333 109 Y C 1.094 176.947 175.900 -0.078 0.000 1.076 109 Y CA 1.258 59.307 58.100 -0.086 0.000 1.299 109 Y CB 0.435 38.824 38.460 -0.118 0.000 1.197 109 Y HN 0.762 nan 8.280 nan 0.000 0.517 110 G N 3.720 112.157 108.800 -0.605 0.000 2.498 110 G HA2 -0.173 3.788 3.960 0.001 0.000 0.251 110 G HA3 -0.173 3.788 3.960 0.001 0.000 0.251 110 G C 0.358 175.145 174.900 -0.188 0.000 1.170 110 G CA -0.369 44.437 45.100 -0.491 0.000 0.944 110 G HN 1.264 nan 8.290 nan 0.000 0.567 111 G N -0.465 108.287 108.800 -0.081 0.000 2.621 111 G HA2 0.712 4.672 3.960 0.001 0.000 0.271 111 G HA3 0.712 4.672 3.960 0.001 0.000 0.271 111 G C 0.839 175.758 174.900 0.030 0.000 1.236 111 G CA 1.306 46.481 45.100 0.126 0.000 0.958 111 G HN 1.945 nan 8.290 nan 0.000 0.512 112 A N -1.077 121.752 122.820 0.014 0.000 3.750 112 A HA 0.809 5.130 4.320 0.001 0.000 0.188 112 A C 0.518 178.064 177.584 -0.064 0.000 1.870 112 A CA 0.202 52.218 52.037 -0.035 0.000 1.748 112 A CB -0.590 18.369 19.000 -0.067 0.000 1.266 112 A HN 1.376 nan 8.150 nan 0.000 0.382 113 L N -3.715 117.393 121.223 -0.193 0.000 0.586 113 L HA -0.224 4.116 4.340 0.001 0.000 0.356 113 L C 0.505 177.241 176.870 -0.224 0.000 0.958 113 L CA 0.090 54.709 54.840 -0.367 0.000 1.223 113 L CB -0.772 41.187 42.059 -0.168 0.000 0.019 113 L HN 0.733 nan 8.230 nan 0.000 0.091 114 F N 0.423 120.481 119.950 0.179 0.000 2.078 114 F HA 0.298 4.824 4.527 -0.001 0.000 0.282 114 F C 1.695 177.779 175.800 0.474 0.000 1.246 114 F CA 0.797 58.996 58.000 0.331 0.000 1.116 114 F CB -0.707 38.353 39.000 0.101 0.000 0.995 114 F HN 0.577 nan 8.300 nan 0.000 0.499 115 A N 2.050 125.207 122.820 0.561 0.000 2.526 115 A HA 0.149 4.469 4.320 0.001 0.000 0.267 115 A C -1.471 176.249 177.584 0.227 0.000 1.095 115 A CA -0.974 51.286 52.037 0.372 0.000 0.775 115 A CB -1.034 18.103 19.000 0.229 0.000 1.036 115 A HN 0.319 nan 8.150 nan 0.000 0.510 116 P HA -0.260 nan 4.420 nan 0.000 0.235 116 P C 0.160 177.554 177.300 0.156 0.000 1.024 116 P CA 1.819 64.971 63.100 0.087 0.000 1.059 116 P CB -0.464 31.218 31.700 -0.030 0.000 0.714 117 W N -1.247 120.163 121.300 0.182 0.000 2.484 117 W HA 0.105 4.765 4.660 0.001 0.000 0.337 117 W C 1.046 177.845 176.519 0.468 0.000 1.214 117 W CA 0.851 58.372 57.345 0.294 0.000 1.296 117 W CB -0.788 28.848 29.460 0.293 0.000 1.174 117 W HN 0.056 nan 8.180 nan 0.000 0.564 118 F N -0.883 119.216 119.950 0.248 0.000 2.183 118 F HA -0.350 4.177 4.527 0.001 0.000 0.318 118 F C 0.724 176.582 175.800 0.096 0.000 0.568 118 F CA 0.240 58.331 58.000 0.152 0.000 0.912 118 F CB -1.653 37.434 39.000 0.144 0.000 4.135 118 F HN 0.490 nan 8.300 nan 0.000 0.137 119 D N -0.784 119.807 120.400 0.318 0.000 10.890 119 D HA -0.146 4.494 4.640 0.001 0.000 0.359 119 D C 0.685 177.054 176.300 0.116 0.000 3.118 119 D CA 0.679 54.786 54.000 0.178 0.000 2.613 119 D CB -0.147 40.740 40.800 0.145 0.000 1.178 119 D HN 0.461 nan 8.370 nan 0.000 0.941 120 R N 0.822 121.376 120.500 0.090 0.000 2.070 120 R HA -0.072 4.269 4.340 0.001 0.000 0.233 120 R C -0.020 176.335 176.300 0.093 0.000 1.137 120 R CA 1.486 57.630 56.100 0.075 0.000 0.945 120 R CB -0.650 29.687 30.300 0.061 0.000 0.845 120 R HN 0.661 nan 8.270 nan 0.000 0.430 121 D N -0.321 120.132 120.400 0.088 0.000 10.484 121 D HA -0.180 4.460 4.640 0.001 0.000 0.318 121 D C -0.643 175.769 176.300 0.187 0.000 3.002 121 D CA 0.761 54.822 54.000 0.102 0.000 2.679 121 D CB -0.133 40.743 40.800 0.127 0.000 1.149 121 D HN 0.103 nan 8.370 nan 0.000 0.891 122 L N 0.560 121.847 121.223 0.107 0.000 2.549 122 L HA 0.414 4.755 4.340 0.001 0.000 0.259 122 L C -0.827 176.019 176.870 -0.040 0.000 0.934 122 L CA -0.338 54.604 54.840 0.170 0.000 0.865 122 L CB 2.211 44.328 42.059 0.097 0.000 1.352 122 L HN 0.389 nan 8.230 nan 0.000 0.410 123 S N 5.015 120.746 115.700 0.052 0.000 2.545 123 S HA 0.778 5.248 4.470 0.001 0.000 0.275 123 S C -0.272 174.170 174.600 -0.264 0.000 1.299 123 S CA -0.418 57.705 58.200 -0.128 0.000 1.048 123 S CB 0.499 63.865 63.200 0.275 0.000 0.938 123 S HN 0.560 nan 8.310 nan 0.000 0.496 124 L N 0.720 121.420 121.223 -0.871 0.000 2.622 124 L HA 1.008 5.348 4.340 0.001 0.000 0.258 124 L C -0.759 175.399 176.870 -1.187 0.000 0.996 124 L CA -1.004 53.340 54.840 -0.828 0.000 0.858 124 L CB 1.245 43.087 42.059 -0.360 0.000 1.449 124 L HN 0.826 nan 8.230 nan 0.000 0.411 125 A N 0.433 122.916 122.820 -0.562 0.000 2.517 125 A HA 0.449 4.769 4.320 0.001 0.000 0.424 125 A C -0.378 177.305 177.584 0.166 0.000 0.763 125 A CA -0.256 51.687 52.037 -0.158 0.000 0.468 125 A CB -1.426 17.499 19.000 -0.125 0.000 2.184 125 A HN 1.849 nan 8.150 nan 0.000 0.527 126 G N 0.131 109.036 108.800 0.176 0.000 2.356 126 G HA2 0.533 4.494 3.960 0.001 0.000 0.300 126 G HA3 0.533 4.494 3.960 0.001 0.000 0.300 126 G C -0.006 174.991 174.900 0.161 0.000 1.107 126 G CA 0.231 45.420 45.100 0.149 0.000 0.960 126 G HN 0.858 nan 8.290 nan 0.000 0.418 127 R N 2.787 123.362 120.500 0.125 0.000 2.265 127 R HA 0.390 4.731 4.340 0.001 0.000 0.319 127 R C -0.702 175.589 176.300 -0.015 0.000 1.006 127 R CA -0.543 55.576 56.100 0.032 0.000 0.880 127 R CB 1.139 31.423 30.300 -0.026 0.000 1.077 127 R HN 0.259 nan 8.270 nan 0.000 0.454 128 V N 5.699 125.581 119.914 -0.055 0.000 2.353 128 V HA 0.116 4.236 4.120 0.001 0.000 0.264 128 V C 0.640 176.641 176.094 -0.155 0.000 1.049 128 V CA -0.412 61.836 62.300 -0.087 0.000 0.896 128 V CB 0.751 32.518 31.823 -0.094 0.000 1.025 128 V HN 0.984 nan 8.190 nan 0.000 0.475 129 T N 1.629 116.115 114.554 -0.112 0.000 2.788 129 T HA 0.425 4.776 4.350 0.001 0.000 0.280 129 T C -0.015 174.598 174.700 -0.145 0.000 0.984 129 T CA -0.471 61.558 62.100 -0.119 0.000 0.972 129 T CB 0.405 69.273 68.868 0.000 0.000 1.039 129 T HN 0.194 nan 8.240 nan 0.000 0.530 130 F N 1.504 121.454 119.950 -0.001 0.000 2.662 130 F HA 0.379 4.906 4.527 0.001 0.000 0.343 130 F C 1.724 177.524 175.800 0.000 0.000 1.302 130 F CA -0.003 57.997 58.000 0.001 0.000 1.142 130 F CB -0.606 38.396 39.000 0.003 0.000 1.524 130 F HN 0.621 nan 8.300 nan 0.000 0.668 131 R N 1.666 122.232 120.500 0.109 0.000 2.555 131 R HA 0.240 4.581 4.340 0.001 0.000 0.050 131 R C -0.058 176.259 176.300 0.028 0.000 0.500 131 R CA 0.490 56.634 56.100 0.073 0.000 0.738 131 R CB -0.511 29.828 30.300 0.066 0.000 0.868 131 R HN 0.405 nan 8.270 nan 0.000 0.584 132 A N 1.479 124.300 122.820 0.003 0.000 2.475 132 A HA -0.219 4.101 4.320 0.001 0.000 0.295 132 A C -0.799 176.773 177.584 -0.019 0.000 1.457 132 A CA 1.418 53.443 52.037 -0.019 0.000 0.734 132 A CB -1.547 17.447 19.000 -0.011 0.000 1.118 132 A HN 0.536 nan 8.150 nan 0.000 0.400 133 N N 0.287 118.971 118.700 -0.026 0.000 2.425 133 N HA 0.523 5.263 4.740 0.001 0.000 0.289 133 N C -0.247 175.249 175.510 -0.023 0.000 1.074 133 N CA 0.428 53.468 53.050 -0.017 0.000 0.905 133 N CB 1.822 40.309 38.487 0.000 0.000 1.586 133 N HN 0.924 nan 8.380 nan 0.000 0.490 134 G N 1.909 110.698 108.800 -0.018 0.000 2.356 134 G HA2 0.519 4.479 3.960 0.001 0.000 0.322 134 G HA3 0.519 4.479 3.960 0.001 0.000 0.322 134 G C -0.968 173.939 174.900 0.011 0.000 1.125 134 G CA -0.335 44.758 45.100 -0.012 0.000 0.885 134 G HN 0.602 nan 8.290 nan 0.000 0.467 135 K N 1.214 121.629 120.400 0.025 0.000 2.543 135 K HA 0.430 4.751 4.320 0.001 0.000 0.255 135 K C -1.044 175.598 176.600 0.069 0.000 0.934 135 K CA -0.789 55.524 56.287 0.043 0.000 0.810 135 K CB 1.654 34.176 32.500 0.036 0.000 1.315 135 K HN 0.449 nan 8.250 nan 0.000 0.433 136 L N 0.283 121.551 121.223 0.075 0.000 2.344 136 L HA 0.824 5.165 4.340 0.001 0.000 0.272 136 L C -0.497 176.427 176.870 0.089 0.000 1.035 136 L CA -0.417 54.480 54.840 0.096 0.000 0.807 136 L CB 1.404 43.502 42.059 0.065 0.000 1.237 136 L HN 0.621 nan 8.230 nan 0.000 0.442 137 E N 0.042 120.313 120.200 0.119 0.000 2.375 137 E HA 0.778 5.128 4.350 0.001 0.000 0.280 137 E C -1.243 175.412 176.600 0.092 0.000 0.972 137 E CA 0.067 56.528 56.400 0.101 0.000 0.782 137 E CB 2.066 31.836 29.700 0.117 0.000 1.229 137 E HN 0.993 nan 8.360 nan 0.000 0.439 138 S N 2.071 117.802 115.700 0.052 0.000 3.070 138 S HA 0.889 5.359 4.470 0.001 0.000 0.320 138 S C -0.962 173.661 174.600 0.037 0.000 1.215 138 S CA -0.523 57.692 58.200 0.025 0.000 0.956 138 S CB 0.960 64.137 63.200 -0.038 0.000 1.337 138 S HN 0.743 nan 8.310 nan 0.000 0.639 139 R N -0.033 120.480 120.500 0.023 0.000 0.970 139 R HA 0.091 4.431 4.340 0.001 0.000 0.431 139 R C -1.193 175.133 176.300 0.044 0.000 1.364 139 R CA 0.695 56.810 56.100 0.025 0.000 1.167 139 R CB -1.434 28.875 30.300 0.015 0.000 3.395 139 R HN 1.917 nan 8.270 nan 0.000 0.514 140 L N 1.856 123.103 121.223 0.039 0.000 0.602 140 L HA -0.110 4.231 4.340 0.001 0.000 0.358 140 L C -1.044 175.860 176.870 0.056 0.000 1.004 140 L CA 0.832 55.695 54.840 0.038 0.000 1.221 140 L CB -0.407 41.669 42.059 0.028 0.000 0.206 140 L HN 0.775 nan 8.230 nan 0.000 0.151 141 V N 4.735 124.673 119.914 0.040 0.000 2.470 141 V HA 0.323 4.444 4.120 0.001 0.000 0.276 141 V C 0.749 176.844 176.094 0.001 0.000 1.040 141 V CA 1.414 63.743 62.300 0.048 0.000 1.008 141 V CB 1.108 32.952 31.823 0.034 0.000 0.990 141 V HN 0.850 nan 8.190 nan 0.000 0.477 142 D N 4.723 125.120 120.400 -0.006 0.000 2.449 142 D HA 0.279 4.920 4.640 0.001 0.000 0.255 142 D C -0.602 175.380 176.300 -0.529 0.000 1.121 142 D CA 0.212 54.031 54.000 -0.303 0.000 0.830 142 D CB 0.428 40.935 40.800 -0.488 0.000 1.280 142 D HN 0.526 nan 8.370 nan 0.000 0.522 143 F N 0.414 120.360 119.950 -0.005 0.000 2.579 143 F HA 0.670 5.197 4.527 0.001 0.000 0.324 143 F C 0.175 175.957 175.800 -0.030 0.000 1.058 143 F CA -0.909 57.081 58.000 -0.016 0.000 0.944 143 F CB 1.766 40.758 39.000 -0.013 0.000 1.245 143 F HN -0.505 nan 8.300 nan 0.000 0.477 144 R N 0.655 121.238 120.500 0.139 0.000 2.663 144 R HA 0.389 4.730 4.340 0.001 0.000 0.267 144 R C -1.691 174.605 176.300 -0.005 0.000 1.038 144 R CA -1.173 54.950 56.100 0.039 0.000 0.886 144 R CB 2.819 33.102 30.300 -0.029 0.000 1.249 144 R HN 0.597 nan 8.270 nan 0.000 0.463 145 K N 1.360 121.746 120.400 -0.024 0.000 2.464 145 K HA 0.444 4.764 4.320 0.001 0.000 0.252 145 K C -0.705 175.923 176.600 0.046 0.000 1.000 145 K CA -0.294 55.955 56.287 -0.063 0.000 0.951 145 K CB 1.981 34.364 32.500 -0.194 0.000 1.183 145 K HN 0.598 nan 8.250 nan 0.000 0.445 146 A N 3.461 126.295 122.820 0.023 0.000 2.304 146 A HA 0.573 4.894 4.320 0.001 0.000 0.271 146 A C -0.461 177.333 177.584 0.350 0.000 1.091 146 A CA -0.505 51.554 52.037 0.038 0.000 0.812 146 A CB 0.439 19.391 19.000 -0.080 0.000 1.056 146 A HN 0.797 nan 8.150 nan 0.000 0.489 147 I N -0.301 120.426 120.570 0.261 0.000 2.957 147 I HA 0.670 4.840 4.170 0.001 0.000 0.310 147 I C 0.410 176.579 176.117 0.086 0.000 1.063 147 I CA -0.865 60.575 61.300 0.234 0.000 1.033 147 I CB 2.020 40.093 38.000 0.122 0.000 1.230 147 I HN 0.761 nan 8.210 nan 0.000 0.447 148 A N 3.292 126.123 122.820 0.018 0.000 2.302 148 A HA 0.573 4.894 4.320 0.001 0.000 0.285 148 A C 0.202 177.775 177.584 -0.018 0.000 1.105 148 A CA 0.116 52.156 52.037 0.006 0.000 0.816 148 A CB 0.967 19.968 19.000 0.003 0.000 1.067 148 A HN 0.753 nan 8.150 nan 0.000 0.489 149 V N -1.050 118.860 119.914 -0.007 0.000 3.629 149 V HA 0.187 4.307 4.120 0.001 0.000 0.194 149 V C 1.503 177.588 176.094 -0.015 0.000 1.343 149 V CA 0.138 62.431 62.300 -0.012 0.000 1.292 149 V CB -0.920 30.908 31.823 0.008 0.000 1.287 149 V HN 0.619 nan 8.190 nan 0.000 0.554 150 I N 1.526 122.093 120.570 -0.005 0.000 2.676 150 I HA 0.049 4.219 4.170 0.001 0.000 0.259 150 I C -0.844 175.269 176.117 -0.006 0.000 1.194 150 I CA 0.723 62.020 61.300 -0.005 0.000 1.473 150 I CB -2.044 35.957 38.000 0.001 0.000 1.096 150 I HN 0.364 nan 8.210 nan 0.000 0.443 151 P HA -0.064 nan 4.420 nan 0.000 0.314 151 P C 0.066 177.358 177.300 -0.014 0.000 1.521 151 P CA 0.329 63.426 63.100 -0.005 0.000 0.754 151 P CB -0.753 30.947 31.700 -0.001 0.000 1.692 152 N N -2.060 116.630 118.700 -0.017 0.000 2.615 152 N HA -0.235 4.505 4.740 0.001 0.000 0.167 152 N C -0.510 174.980 175.510 -0.033 0.000 0.858 152 N CA 0.168 53.205 53.050 -0.022 0.000 0.890 152 N CB -1.199 37.279 38.487 -0.016 0.000 0.837 152 N HN 0.028 nan 8.380 nan 0.000 0.671 153 L N 1.418 122.621 121.223 -0.033 0.000 2.584 153 L HA 0.081 4.421 4.340 0.001 0.000 0.272 153 L C 0.394 177.234 176.870 -0.050 0.000 1.195 153 L CA 0.395 55.209 54.840 -0.043 0.000 0.920 153 L CB -0.216 41.822 42.059 -0.035 0.000 1.173 153 L HN 0.373 nan 8.230 nan 0.000 0.489 167 I N 0.962 121.572 120.570 0.068 0.000 2.863 167 I HA 0.528 4.698 4.170 0.001 0.000 0.311 167 I C -0.263 175.930 176.117 0.127 0.000 1.026 167 I CA -0.889 60.460 61.300 0.082 0.000 1.077 167 I CB 1.216 39.252 38.000 0.059 0.000 1.262 167 I HN 0.330 nan 8.210 nan 0.000 0.461 168 N N 2.911 121.711 118.700 0.167 0.000 2.454 168 N HA -0.097 4.643 4.740 0.001 0.000 0.280 168 N C -1.025 174.576 175.510 0.152 0.000 1.515 168 N CA 0.645 53.836 53.050 0.234 0.000 0.892 168 N CB -0.631 38.040 38.487 0.308 0.000 0.892 168 N HN 0.896 nan 8.380 nan 0.000 0.475 169 A N 2.164 125.065 122.820 0.136 0.000 2.684 169 A HA 0.544 4.865 4.320 0.001 0.000 0.289 169 A C 0.883 178.513 177.584 0.076 0.000 1.139 169 A CA 0.592 52.681 52.037 0.088 0.000 0.793 169 A CB 1.071 20.113 19.000 0.070 0.000 1.334 169 A HN 0.748 nan 8.150 nan 0.000 0.408 170 Q N 2.057 121.891 119.800 0.058 0.000 1.868 170 Q HA -0.334 4.006 4.340 0.001 0.000 0.209 170 Q C 0.513 176.537 176.000 0.040 0.000 2.846 170 Q CA 2.541 58.366 55.803 0.037 0.000 0.366 170 Q CB -1.074 27.683 28.738 0.031 0.000 0.587 170 Q HN 0.998 nan 8.270 nan 0.000 0.453 171 N N 1.562 120.295 118.700 0.055 0.000 3.167 171 N HA -0.014 4.726 4.740 0.001 0.000 0.318 171 N C -0.104 175.463 175.510 0.096 0.000 1.268 171 N CA 1.277 54.364 53.050 0.061 0.000 1.197 171 N CB 0.627 39.151 38.487 0.062 0.000 1.464 171 N HN 0.524 nan 8.380 nan 0.000 0.555 172 E N -0.698 119.551 120.200 0.081 0.000 2.537 172 E HA 0.141 4.492 4.350 0.001 0.000 0.191 172 E C 1.221 177.698 176.600 -0.205 0.000 0.987 172 E CA -0.115 56.373 56.400 0.147 0.000 1.607 172 E CB 0.147 30.098 29.700 0.418 0.000 2.499 172 E HN 0.179 nan 8.360 nan 0.000 1.073 173 L N 1.481 122.577 121.223 -0.213 0.000 2.307 173 L HA 0.130 4.470 4.340 0.001 0.000 0.211 173 L C -1.757 174.957 176.870 -0.259 0.000 1.099 173 L CA -0.014 54.605 54.840 -0.367 0.000 0.816 173 L CB -0.726 41.197 42.059 -0.227 0.000 0.952 173 L HN -0.098 nan 8.230 nan 0.000 0.455 174 P HA 0.056 nan 4.420 nan 0.000 0.261 174 P C -2.373 174.889 177.300 -0.064 0.000 1.203 174 P CA -0.579 62.477 63.100 -0.074 0.000 0.767 174 P CB 0.144 31.833 31.700 -0.019 0.000 0.785 175 P HA 0.268 nan 4.420 nan 0.000 0.276 175 P C -0.293 177.065 177.300 0.098 0.000 1.252 175 P CA -0.421 62.693 63.100 0.023 0.000 0.802 175 P CB 0.722 32.468 31.700 0.077 0.000 1.035 176 I N 2.350 122.963 120.570 0.071 0.000 2.331 176 I HA 0.267 4.437 4.170 0.001 0.000 0.292 176 I C 0.614 176.748 176.117 0.029 0.000 0.998 176 I CA -0.451 60.876 61.300 0.045 0.000 1.267 176 I CB 0.761 38.724 38.000 -0.062 0.000 1.386 176 I HN 0.348 nan 8.210 nan 0.000 0.476 177 I N 7.094 127.663 120.570 -0.003 0.000 3.196 177 I HA 0.418 4.588 4.170 0.001 0.000 0.248 177 I C 0.678 176.703 176.117 -0.154 0.000 1.105 177 I CA 0.218 61.382 61.300 -0.226 0.000 1.482 177 I CB 0.578 38.418 38.000 -0.267 0.000 1.400 177 I HN 0.625 nan 8.210 nan 0.000 0.464 178 A N 0.637 123.432 122.820 -0.042 0.000 2.313 178 A HA 0.628 4.949 4.320 0.001 0.000 0.323 178 A C -0.690 176.936 177.584 0.069 0.000 1.133 178 A CA -0.347 51.685 52.037 -0.008 0.000 0.847 178 A CB 1.412 20.410 19.000 -0.003 0.000 1.308 178 A HN 0.363 nan 8.150 nan 0.000 0.475 179 Q N 0.869 120.712 119.800 0.073 0.000 3.761 179 Q HA 0.551 4.891 4.340 0.001 0.000 0.206 179 Q C -2.072 173.969 176.000 0.067 0.000 0.900 179 Q CA 0.121 56.007 55.803 0.138 0.000 0.737 179 Q CB 0.616 29.471 28.738 0.196 0.000 1.454 179 Q HN 0.764 nan 8.270 nan 0.000 0.448 180 L N 0.318 121.558 121.223 0.029 0.000 3.002 180 L HA 0.860 5.201 4.340 0.001 0.000 0.267 180 L C -1.841 175.022 176.870 -0.012 0.000 0.997 180 L CA -0.544 54.296 54.840 0.000 0.000 0.961 180 L CB 2.017 44.079 42.059 0.005 0.000 1.502 180 L HN 0.454 nan 8.230 nan 0.000 0.408 181 A N 0.808 123.616 122.820 -0.021 0.000 2.612 181 A HA 0.860 5.180 4.320 0.001 0.000 0.293 181 A C -2.575 174.999 177.584 -0.017 0.000 1.075 181 A CA -0.623 51.402 52.037 -0.020 0.000 0.680 181 A CB 1.238 20.217 19.000 -0.034 0.000 1.279 181 A HN 0.549 nan 8.150 nan 0.000 0.411 182 P HA 0.330 nan 4.420 nan 0.000 0.264 182 P C 0.702 178.002 177.300 0.000 0.000 1.259 182 P CA 1.123 64.219 63.100 -0.007 0.000 0.841 182 P CB 0.966 32.661 31.700 -0.008 0.000 1.232 183 G N -0.216 108.584 108.800 -0.000 0.000 2.240 183 G HA2 -0.116 3.845 3.960 0.001 0.000 0.181 183 G HA3 -0.116 3.845 3.960 0.001 0.000 0.181 183 G C -0.156 174.745 174.900 0.001 0.000 1.028 183 G CA -0.269 44.833 45.100 0.003 0.000 0.760 183 G HN 0.453 nan 8.290 nan 0.000 0.508 204 A N 3.444 126.275 122.820 0.017 0.000 1.873 204 A HA 0.382 4.702 4.320 0.001 0.000 0.215 204 A C 0.888 178.480 177.584 0.013 0.000 1.186 204 A CA 1.525 53.570 52.037 0.013 0.000 0.616 204 A CB -0.811 18.196 19.000 0.012 0.000 0.823 204 A HN 1.353 nan 8.150 nan 0.000 0.442 205 D N -2.225 118.185 120.400 0.016 0.000 10.484 205 D HA -0.122 4.518 4.640 0.001 0.000 0.318 205 D C -0.481 175.823 176.300 0.007 0.000 3.002 205 D CA 0.729 54.737 54.000 0.015 0.000 2.679 205 D CB -0.475 40.337 40.800 0.019 0.000 1.149 205 D HN 0.445 nan 8.370 nan 0.000 0.891 206 V N 5.321 125.238 119.914 0.005 0.000 2.572 206 V HA 0.063 4.184 4.120 0.001 0.000 0.291 206 V C 2.164 178.245 176.094 -0.022 0.000 1.039 206 V CA -0.068 62.230 62.300 -0.003 0.000 1.055 206 V CB 1.080 32.909 31.823 0.009 0.000 0.969 206 V HN 0.639 nan 8.190 nan 0.000 0.482 207 V N 4.507 124.403 119.914 -0.030 0.000 2.308 207 V HA -0.379 3.741 4.120 0.001 0.000 0.251 207 V C 1.638 177.699 176.094 -0.056 0.000 1.055 207 V CA 3.461 65.734 62.300 -0.044 0.000 1.105 207 V CB -1.017 30.771 31.823 -0.059 0.000 0.785 207 V HN 1.037 nan 8.190 nan 0.000 0.479 208 L N -6.395 114.772 121.223 -0.093 0.000 1.326 208 L HA 0.353 4.694 4.340 0.001 0.000 0.115 208 L C 0.376 177.131 176.870 -0.191 0.000 1.379 208 L CA 0.723 55.495 54.840 -0.113 0.000 1.199 208 L CB -0.422 41.583 42.059 -0.089 0.000 2.485 208 L HN 0.284 nan 8.230 nan 0.000 0.472 209 D N 0.528 120.737 120.400 -0.318 0.000 3.229 209 D HA -0.269 4.372 4.640 0.001 0.000 0.214 209 D C -0.909 175.001 176.300 -0.651 0.000 1.556 209 D CA 2.754 56.383 54.000 -0.618 0.000 1.086 209 D CB -0.871 39.734 40.800 -0.325 0.000 0.676 209 D HN 0.548 nan 8.370 nan 0.000 0.791 210 Y N -0.079 120.239 120.300 0.031 0.000 2.749 210 Y HA 0.588 5.139 4.550 0.001 0.000 0.343 210 Y C -0.157 175.748 175.900 0.008 0.000 1.015 210 Y CA -0.458 57.652 58.100 0.017 0.000 1.270 210 Y CB 1.460 39.941 38.460 0.036 0.000 1.097 210 Y HN 0.221 nan 8.280 nan 0.000 0.571 211 E N 2.309 122.527 120.200 0.030 0.000 3.554 211 E HA 0.335 4.685 4.350 0.001 0.000 0.286 211 E C -1.358 175.170 176.600 -0.120 0.000 1.173 211 E CA 0.006 56.367 56.400 -0.066 0.000 1.117 211 E CB -0.024 29.600 29.700 -0.126 0.000 1.323 211 E HN 0.609 nan 8.360 nan 0.000 0.394 212 L N 1.362 122.537 121.223 -0.079 0.000 2.922 212 L HA 0.255 4.595 4.340 0.001 0.000 0.244 212 L C 1.041 177.884 176.870 -0.046 0.000 1.324 212 L CA 0.433 55.197 54.840 -0.125 0.000 1.172 212 L CB -1.054 40.974 42.059 -0.052 0.000 1.545 212 L HN 0.460 nan 8.230 nan 0.000 0.438 213 S N -0.185 115.497 115.700 -0.030 0.000 4.159 213 S HA -0.400 4.071 4.470 0.001 0.000 0.538 213 S C 0.621 175.374 174.600 0.255 0.000 1.816 213 S CA 2.085 60.341 58.200 0.093 0.000 4.197 213 S CB -0.932 62.378 63.200 0.184 0.000 0.648 213 S HN 0.484 nan 8.310 nan 0.000 0.454 214 F N -0.560 119.430 119.950 0.068 0.000 3.073 214 F HA 0.271 4.798 4.527 0.001 0.000 0.467 214 F C -0.969 174.862 175.800 0.052 0.000 0.741 214 F CA -0.532 57.482 58.000 0.023 0.000 1.267 214 F CB -0.653 38.343 39.000 -0.007 0.000 2.946 214 F HN 0.416 nan 8.300 nan 0.000 0.452 215 Y N 1.921 122.157 120.300 -0.106 0.000 2.334 215 Y HA 0.549 5.099 4.550 0.001 0.000 0.328 215 Y C 0.455 176.236 175.900 -0.199 0.000 1.130 215 Y CA -0.016 58.018 58.100 -0.109 0.000 1.163 215 Y CB 0.983 39.402 38.460 -0.068 0.000 1.207 215 Y HN 0.266 nan 8.280 nan 0.000 0.471 216 D N 0.174 120.361 120.400 -0.356 0.000 2.621 216 D HA 0.607 5.247 4.640 0.001 0.000 0.255 216 D C -1.158 174.930 176.300 -0.353 0.000 1.122 216 D CA -0.576 53.231 54.000 -0.321 0.000 1.096 216 D CB 1.496 42.116 40.800 -0.301 0.000 1.282 216 D HN 0.337 nan 8.370 nan 0.000 0.619 217 T N 0.605 114.985 114.554 -0.289 0.000 2.991 217 T HA 0.469 4.820 4.350 0.001 0.000 0.303 217 T C -1.360 173.231 174.700 -0.181 0.000 1.015 217 T CA -0.887 61.036 62.100 -0.295 0.000 1.007 217 T CB 1.498 70.147 68.868 -0.365 0.000 1.034 217 T HN 0.332 nan 8.240 nan 0.000 0.446 218 Q N 1.791 121.508 119.800 -0.139 0.000 2.397 218 Q HA 0.561 4.901 4.340 0.001 0.000 0.275 218 Q C -0.954 175.026 176.000 -0.034 0.000 1.090 218 Q CA -0.708 55.048 55.803 -0.079 0.000 0.809 218 Q CB 2.271 30.960 28.738 -0.082 0.000 1.362 218 Q HN 0.534 nan 8.270 nan 0.000 0.431 219 S N 1.116 116.811 115.700 -0.009 0.000 2.531 219 S HA 0.451 4.922 4.470 0.001 0.000 0.279 219 S C 0.811 175.420 174.600 0.015 0.000 1.305 219 S CA 0.484 58.696 58.200 0.021 0.000 1.058 219 S CB 0.411 63.633 63.200 0.037 0.000 0.899 219 S HN 0.722 nan 8.310 nan 0.000 0.493 220 A N 5.769 128.606 122.820 0.029 0.000 1.823 220 A HA 0.422 4.742 4.320 0.001 0.000 0.214 220 A C 1.456 179.053 177.584 0.023 0.000 1.225 220 A CA 0.806 52.857 52.037 0.023 0.000 0.604 220 A CB -1.587 17.431 19.000 0.031 0.000 0.878 220 A HN 1.798 nan 8.150 nan 0.000 0.450 221 A N 0.186 123.025 122.820 0.031 0.000 2.116 221 A HA 0.151 4.472 4.320 0.001 0.000 0.327 221 A C 0.582 178.183 177.584 0.028 0.000 0.883 221 A CA 0.734 52.790 52.037 0.032 0.000 1.423 221 A CB -1.491 17.533 19.000 0.039 0.000 0.662 221 A HN 1.317 nan 8.150 nan 0.000 0.285 222 V N 4.763 124.693 119.914 0.027 0.000 2.928 222 V HA 0.077 4.197 4.120 0.001 0.000 0.307 222 V C 1.117 177.235 176.094 0.040 0.000 1.105 222 V CA 0.346 62.666 62.300 0.032 0.000 1.223 222 V CB 0.796 32.636 31.823 0.029 0.000 0.930 222 V HN 0.806 nan 8.190 nan 0.000 0.499 223 V N 6.148 126.097 119.914 0.057 0.000 2.752 223 V HA 0.349 4.470 4.120 0.001 0.000 0.306 223 V C 0.893 177.022 176.094 0.058 0.000 1.099 223 V CA 1.132 63.474 62.300 0.069 0.000 1.240 223 V CB 0.118 32.026 31.823 0.142 0.000 0.887 223 V HN 1.166 nan 8.190 nan 0.000 0.499 224 G N 3.964 112.794 108.800 0.050 0.000 2.667 224 G HA2 0.618 4.579 3.960 0.001 0.000 0.298 224 G HA3 0.618 4.579 3.960 0.001 0.000 0.298 224 G C -1.147 173.777 174.900 0.042 0.000 1.377 224 G CA -1.058 44.067 45.100 0.041 0.000 0.964 224 G HN 0.633 nan 8.290 nan 0.000 0.493 225 L N 1.977 123.222 121.223 0.037 0.000 2.453 225 L HA 0.246 4.586 4.340 0.001 0.000 0.272 225 L C 0.260 177.150 176.870 0.033 0.000 1.182 225 L CA -0.481 54.382 54.840 0.037 0.000 0.858 225 L CB 0.443 42.522 42.059 0.033 0.000 1.120 225 L HN 0.455 nan 8.230 nan 0.000 0.474 226 N N 1.396 120.119 118.700 0.037 0.000 2.989 226 N HA 0.483 5.223 4.740 0.001 0.000 0.338 226 N C -0.949 174.575 175.510 0.023 0.000 1.369 226 N CA -0.767 52.300 53.050 0.028 0.000 0.794 226 N CB 0.663 39.170 38.487 0.034 0.000 1.359 226 N HN 0.526 nan 8.380 nan 0.000 0.609 227 D N -0.293 120.109 120.400 0.003 0.000 10.579 227 D HA -0.162 4.478 4.640 0.001 0.000 0.361 227 D C 0.519 176.758 176.300 -0.101 0.000 3.052 227 D CA 0.627 54.610 54.000 -0.028 0.000 2.480 227 D CB 0.095 40.911 40.800 0.025 0.000 1.162 227 D HN 0.715 nan 8.370 nan 0.000 0.997 228 E N -1.007 119.041 120.200 -0.253 0.000 2.072 228 E HA -0.102 4.248 4.350 0.001 0.000 0.191 228 E C 1.125 177.446 176.600 -0.465 0.000 0.985 228 E CA 1.319 57.441 56.400 -0.464 0.000 0.801 228 E CB 0.130 29.359 29.700 -0.786 0.000 0.750 228 E HN 0.403 nan 8.360 nan 0.000 0.452 229 F N -0.345 119.624 119.950 0.030 0.000 2.480 229 F HA 0.200 4.727 4.527 0.001 0.000 0.212 229 F C 1.012 176.830 175.800 0.030 0.000 1.113 229 F CA -0.682 57.336 58.000 0.031 0.000 0.970 229 F CB 0.061 39.084 39.000 0.038 0.000 1.177 229 F HN -0.080 nan 8.300 nan 0.000 0.663 230 I N -1.486 119.259 120.570 0.291 0.000 2.944 230 I HA 0.500 4.670 4.170 0.001 0.000 0.330 230 I C -0.153 176.059 176.117 0.157 0.000 1.482 230 I CA -0.517 60.875 61.300 0.154 0.000 0.880 230 I CB 0.419 38.474 38.000 0.091 0.000 1.728 230 I HN 0.190 nan 8.210 nan 0.000 0.561 231 A N 1.229 124.161 122.820 0.186 0.000 2.988 231 A HA 0.871 5.192 4.320 0.001 0.000 0.288 231 A C 0.816 178.478 177.584 0.131 0.000 1.385 231 A CA 0.206 52.354 52.037 0.184 0.000 1.001 231 A CB -0.874 18.261 19.000 0.225 0.000 1.071 231 A HN 1.039 nan 8.150 nan 0.000 0.608 232 G N -2.056 106.809 108.800 0.107 0.000 2.326 232 G HA2 0.599 4.559 3.960 0.001 0.000 0.413 232 G HA3 0.599 4.559 3.960 0.001 0.000 0.413 232 G C -0.595 174.348 174.900 0.072 0.000 1.444 232 G CA -0.114 45.040 45.100 0.090 0.000 1.002 232 G HN 1.675 nan 8.290 nan 0.000 0.649 233 A N 0.044 122.906 122.820 0.071 0.000 5.650 233 A HA 1.035 5.355 4.320 0.001 0.000 0.194 233 A C -0.235 177.389 177.584 0.066 0.000 0.895 233 A CA 0.669 52.744 52.037 0.063 0.000 0.804 233 A CB 0.259 19.295 19.000 0.059 0.000 2.103 233 A HN 2.292 nan 8.150 nan 0.000 1.022 234 R N -1.767 118.772 120.500 0.065 0.000 0.930 234 R HA -0.106 4.234 4.340 0.001 0.000 0.432 234 R C -0.404 175.907 176.300 0.017 0.000 1.364 234 R CA 0.831 56.963 56.100 0.053 0.000 1.105 234 R CB -1.541 28.800 30.300 0.067 0.000 3.282 234 R HN 1.325 nan 8.270 nan 0.000 0.518 235 L N 0.551 121.746 121.223 -0.047 0.000 3.087 235 L HA 0.197 4.537 4.340 0.001 0.000 0.169 235 L C 1.718 178.529 176.870 -0.099 0.000 1.276 235 L CA 0.437 55.245 54.840 -0.054 0.000 0.865 235 L CB -0.180 41.851 42.059 -0.047 0.000 1.368 235 L HN 0.678 nan 8.230 nan 0.000 0.548 236 D N 0.478 120.740 120.400 -0.230 0.000 2.129 236 D HA -0.167 4.473 4.640 0.001 0.000 0.220 236 D C 0.330 176.520 176.300 -0.183 0.000 0.988 236 D CA 1.298 55.177 54.000 -0.202 0.000 0.904 236 D CB -0.189 40.470 40.800 -0.235 0.000 1.018 236 D HN 0.600 nan 8.370 nan 0.000 0.444 237 N N -0.044 118.462 118.700 -0.322 0.000 2.693 237 N HA -0.233 4.507 4.740 0.001 0.000 0.250 237 N C -0.631 174.914 175.510 0.059 0.000 1.033 237 N CA 0.290 53.322 53.050 -0.031 0.000 0.747 237 N CB -2.112 36.402 38.487 0.045 0.000 0.964 237 N HN 0.238 nan 8.380 nan 0.000 0.540 238 L N 0.096 121.327 121.223 0.014 0.000 2.387 238 L HA 0.283 4.624 4.340 0.001 0.000 0.267 238 L C 0.703 177.517 176.870 -0.094 0.000 1.197 238 L CA -0.683 54.159 54.840 0.003 0.000 1.070 238 L CB -0.017 42.051 42.059 0.015 0.000 1.349 238 L HN 0.317 nan 8.230 nan 0.000 0.422 239 L N 0.139 121.275 121.223 -0.146 0.000 4.988 239 L HA -0.298 4.042 4.340 0.001 0.000 0.439 239 L C 1.063 177.893 176.870 -0.067 0.000 1.080 239 L CA 1.153 55.821 54.840 -0.286 0.000 1.018 239 L CB -1.418 40.179 42.059 -0.769 0.000 1.945 239 L HN 0.654 nan 8.230 nan 0.000 0.782 240 S N -1.519 114.215 115.700 0.057 0.000 2.585 240 S HA 0.384 4.855 4.470 0.001 0.000 0.273 240 S C 1.536 176.367 174.600 0.384 0.000 1.339 240 S CA 0.142 58.482 58.200 0.233 0.000 1.028 240 S CB 1.049 64.388 63.200 0.232 0.000 0.906 240 S HN 1.404 nan 8.310 nan 0.000 0.528 241 C N 3.236 122.793 119.300 0.428 0.000 5.883 241 C HA -0.251 4.209 4.460 0.001 0.000 0.327 241 C C 1.434 176.402 174.990 -0.036 0.000 2.424 241 C CA 1.869 60.978 59.018 0.151 0.000 2.187 241 C CB -2.907 24.972 27.740 0.232 0.000 3.226 241 C HN 1.075 nan 8.230 nan 0.000 0.268 242 H N 1.916 120.990 119.070 0.008 0.000 2.457 242 H HA 0.385 4.941 4.556 0.001 0.000 0.294 242 H C 2.106 177.397 175.328 -0.062 0.000 1.064 242 H CA 2.073 58.093 56.048 -0.046 0.000 1.330 242 H CB -0.117 29.603 29.762 -0.070 0.000 1.395 242 H HN 0.958 nan 8.280 nan 0.000 0.541 243 A N -0.180 122.686 122.820 0.078 0.000 2.797 243 A HA 0.471 4.792 4.320 0.001 0.000 0.287 243 A C 1.573 179.127 177.584 -0.050 0.000 1.369 243 A CA 0.583 52.642 52.037 0.036 0.000 0.968 243 A CB -0.458 18.588 19.000 0.077 0.000 1.069 243 A HN 0.512 nan 8.150 nan 0.000 0.571 244 G N -1.250 107.412 108.800 -0.230 0.000 2.647 244 G HA2 0.120 4.081 3.960 0.001 0.000 0.212 244 G HA3 0.120 4.081 3.960 0.001 0.000 0.212 244 G C 1.053 175.693 174.900 -0.433 0.000 1.540 244 G CA 0.229 44.950 45.100 -0.632 0.000 0.608 244 G HN 0.238 nan 8.290 nan 0.000 1.094 245 L N 0.943 121.985 121.223 -0.302 0.000 2.141 245 L HA 0.138 4.479 4.340 0.001 0.000 0.209 245 L C 2.524 179.321 176.870 -0.122 0.000 1.094 245 L CA 1.439 56.150 54.840 -0.214 0.000 0.763 245 L CB -0.084 41.846 42.059 -0.215 0.000 0.908 245 L HN 0.316 nan 8.230 nan 0.000 0.437 246 E N 0.387 120.534 120.200 -0.089 0.000 2.150 246 E HA -0.200 4.151 4.350 0.001 0.000 0.193 246 E C 2.205 178.833 176.600 0.046 0.000 0.985 246 E CA 0.973 57.377 56.400 0.007 0.000 0.814 246 E CB 0.092 29.807 29.700 0.026 0.000 0.752 246 E HN 0.469 nan 8.360 nan 0.000 0.466 247 A N 0.688 123.479 122.820 -0.049 0.000 1.968 247 A HA -0.043 4.278 4.320 0.001 0.000 0.217 247 A C 1.932 179.476 177.584 -0.065 0.000 1.169 247 A CA 0.567 52.567 52.037 -0.061 0.000 0.638 247 A CB -0.304 18.612 19.000 -0.140 0.000 0.812 247 A HN 0.265 nan 8.150 nan 0.000 0.446 248 L N -0.467 120.692 121.223 -0.107 0.000 2.675 248 L HA 0.041 4.381 4.340 0.001 0.000 0.239 248 L C 1.368 178.237 176.870 -0.003 0.000 1.151 248 L CA -0.115 54.675 54.840 -0.083 0.000 0.905 248 L CB 0.093 42.068 42.059 -0.140 0.000 1.057 248 L HN 0.260 nan 8.230 nan 0.000 0.435 249 L N -1.403 119.863 121.223 0.071 0.000 2.653 249 L HA 0.143 4.484 4.340 0.001 0.000 0.230 249 L C 1.895 178.933 176.870 0.279 0.000 1.055 249 L CA 0.764 55.722 54.840 0.198 0.000 0.880 249 L CB -0.477 41.725 42.059 0.238 0.000 1.195 249 L HN 0.100 nan 8.230 nan 0.000 0.492 250 N N 0.384 119.193 118.700 0.181 0.000 2.453 250 N HA -0.032 4.708 4.740 0.001 0.000 0.183 250 N C 1.355 176.831 175.510 -0.057 0.000 1.041 250 N CA 1.126 54.149 53.050 -0.044 0.000 0.900 250 N CB 0.329 38.790 38.487 -0.043 0.000 0.961 250 N HN 0.300 nan 8.380 nan 0.000 0.443 251 A N -0.996 121.820 122.820 -0.006 0.000 2.390 251 A HA 0.254 4.574 4.320 0.001 0.000 0.232 251 A C 1.472 179.059 177.584 0.006 0.000 1.233 251 A CA -0.024 52.005 52.037 -0.013 0.000 0.907 251 A CB 0.333 19.323 19.000 -0.016 0.000 0.967 251 A HN 0.107 nan 8.150 nan 0.000 0.512 252 E N -0.102 120.119 120.200 0.035 0.000 2.453 252 E HA 0.111 4.461 4.350 0.001 0.000 0.211 252 E C 1.095 177.734 176.600 0.066 0.000 0.897 252 E CA 0.429 56.857 56.400 0.047 0.000 1.063 252 E CB 0.244 29.975 29.700 0.051 0.000 1.080 252 E HN 0.437 nan 8.360 nan 0.000 0.512 253 G N 1.912 110.776 108.800 0.108 0.000 2.491 253 G HA2 0.041 4.002 3.960 0.001 0.000 0.242 253 G HA3 0.041 4.002 3.960 0.001 0.000 0.242 253 G C -0.145 174.785 174.900 0.051 0.000 1.266 253 G CA -0.334 44.846 45.100 0.134 0.000 0.844 253 G HN -0.132 nan 8.290 nan 0.000 0.571 254 D N 1.037 121.467 120.400 0.049 0.000 2.417 254 D HA 0.119 4.759 4.640 0.001 0.000 0.250 254 D C 0.301 176.597 176.300 -0.007 0.000 1.166 254 D CA 0.496 54.506 54.000 0.016 0.000 0.881 254 D CB 1.143 41.953 40.800 0.017 0.000 1.164 254 D HN 0.282 nan 8.370 nan 0.000 0.467 255 E N 2.057 122.244 120.200 -0.022 0.000 2.220 255 E HA 0.080 4.430 4.350 0.001 0.000 0.272 255 E C 0.994 177.574 176.600 -0.035 0.000 1.099 255 E CA -0.001 56.375 56.400 -0.040 0.000 0.907 255 E CB 0.359 30.035 29.700 -0.040 0.000 1.022 255 E HN 0.418 nan 8.360 nan 0.000 0.428 256 N N 1.541 120.215 118.700 -0.043 0.000 2.228 256 N HA -0.031 4.709 4.740 0.001 0.000 0.299 256 N C -0.088 175.391 175.510 -0.052 0.000 0.829 256 N CA 0.346 53.373 53.050 -0.039 0.000 0.772 256 N CB -0.189 38.281 38.487 -0.028 0.000 2.041 256 N HN 0.447 nan 8.380 nan 0.000 1.019 257 C N 1.244 120.505 119.300 -0.064 0.000 2.668 257 C HA 0.848 5.308 4.460 0.001 0.000 0.355 257 C C 0.574 175.506 174.990 -0.095 0.000 1.277 257 C CA -1.499 57.470 59.018 -0.081 0.000 1.787 257 C CB 0.936 28.627 27.740 -0.081 0.000 2.233 257 C HN 0.360 nan 8.230 nan 0.000 0.495 258 I N 1.124 121.624 120.570 -0.117 0.000 2.452 258 I HA 0.562 4.733 4.170 0.001 0.000 0.287 258 I C -0.729 175.391 176.117 0.005 0.000 1.079 258 I CA -0.108 61.136 61.300 -0.093 0.000 1.387 258 I CB -0.676 37.172 38.000 -0.253 0.000 1.404 258 I HN 0.669 nan 8.210 nan 0.000 0.522 259 L N 6.650 127.887 121.223 0.023 0.000 2.386 259 L HA 0.694 5.034 4.340 0.001 0.000 0.271 259 L C -0.601 176.332 176.870 0.105 0.000 0.993 259 L CA -0.935 53.909 54.840 0.007 0.000 0.819 259 L CB 2.236 44.036 42.059 -0.431 0.000 1.294 259 L HN 0.327 nan 8.230 nan 0.000 0.414 260 V N 1.544 121.592 119.914 0.225 0.000 2.444 260 V HA 0.279 4.399 4.120 0.001 0.000 0.294 260 V C -0.616 175.611 176.094 0.222 0.000 1.022 260 V CA -0.573 61.847 62.300 0.200 0.000 0.850 260 V CB 2.033 33.950 31.823 0.156 0.000 0.992 260 V HN 0.936 nan 8.190 nan 0.000 0.426 261 C N 4.759 124.166 119.300 0.177 0.000 2.225 261 C HA 0.650 5.110 4.460 0.001 0.000 0.323 261 C C 0.651 175.722 174.990 0.134 0.000 1.164 261 C CA -0.158 58.962 59.018 0.170 0.000 1.565 261 C CB -0.245 27.582 27.740 0.146 0.000 2.124 261 C HN 0.971 nan 8.230 nan 0.000 0.461 262 T N 5.537 120.169 114.554 0.129 0.000 2.947 262 T HA 0.366 4.717 4.350 0.001 0.000 0.337 262 T C -0.441 174.258 174.700 -0.002 0.000 1.139 262 T CA -0.258 61.929 62.100 0.144 0.000 0.992 262 T CB -0.318 68.725 68.868 0.291 0.000 1.043 262 T HN 0.807 nan 8.240 nan 0.000 0.498 263 D N 3.992 124.366 120.400 -0.043 0.000 2.229 263 D HA 0.527 5.167 4.640 0.001 0.000 0.249 263 D C 0.166 176.385 176.300 -0.135 0.000 1.027 263 D CA 0.045 53.930 54.000 -0.193 0.000 0.923 263 D CB 1.517 42.294 40.800 -0.039 0.000 1.174 263 D HN 0.863 nan 8.370 nan 0.000 0.443 264 H N -1.789 117.372 119.070 0.151 0.000 3.054 264 H HA 0.609 5.166 4.556 0.001 0.000 0.271 264 H C -1.070 174.350 175.328 0.154 0.000 1.551 264 H CA -0.997 55.126 56.048 0.124 0.000 1.196 264 H CB 1.310 31.130 29.762 0.096 0.000 1.867 264 H HN 0.293 nan 8.280 nan 0.000 0.637 265 E N -0.920 119.484 120.200 0.339 0.000 2.369 265 E HA 0.433 4.783 4.350 0.001 0.000 0.270 265 E C -0.779 175.925 176.600 0.173 0.000 0.909 265 E CA -0.570 55.983 56.400 0.255 0.000 0.775 265 E CB 1.414 31.236 29.700 0.203 0.000 1.270 265 E HN 0.780 nan 8.360 nan 0.000 0.445 266 E N -0.052 120.237 120.200 0.149 0.000 4.289 266 E HA -0.190 4.161 4.350 0.001 0.000 0.375 266 E C 0.778 177.329 176.600 -0.081 0.000 0.624 266 E CA 0.859 57.307 56.400 0.080 0.000 1.443 266 E CB -1.346 28.417 29.700 0.106 0.000 1.807 266 E HN 0.322 nan 8.360 nan 0.000 0.378 267 V N -0.144 119.660 119.914 -0.183 0.000 2.332 267 V HA -0.213 3.908 4.120 0.001 0.000 0.248 267 V C 2.157 178.032 176.094 -0.364 0.000 1.055 267 V CA 2.335 64.444 62.300 -0.319 0.000 1.038 267 V CB -0.468 31.081 31.823 -0.455 0.000 0.651 267 V HN 0.494 nan 8.190 nan 0.000 0.450 268 G N -1.799 106.728 108.800 -0.456 0.000 3.094 268 G HA2 0.021 3.982 3.960 0.001 0.000 0.208 268 G HA3 0.021 3.982 3.960 0.001 0.000 0.208 268 G C 1.324 176.022 174.900 -0.336 0.000 1.189 268 G CA 1.052 45.937 45.100 -0.358 0.000 0.856 268 G HN 0.487 nan 8.290 nan 0.000 0.510 269 S N -2.496 113.048 115.700 -0.259 0.000 3.792 269 S HA 0.081 4.552 4.470 0.001 0.000 0.229 269 S C 1.223 175.748 174.600 -0.125 0.000 1.118 269 S CA 1.057 59.133 58.200 -0.205 0.000 0.877 269 S CB 0.238 63.338 63.200 -0.167 0.000 1.077 269 S HN 0.327 nan 8.310 nan 0.000 0.546 270 C N -0.623 118.608 119.300 -0.115 0.000 4.914 270 C HA 0.519 4.979 4.460 0.001 0.000 0.505 270 C C 1.251 176.120 174.990 -0.203 0.000 1.350 270 C CA 0.986 59.904 59.018 -0.166 0.000 2.421 270 C CB -0.233 27.397 27.740 -0.184 0.000 3.334 270 C HN 0.707 nan 8.230 nan 0.000 0.512 271 S N -0.598 115.027 115.700 -0.124 0.000 1.276 271 S HA -0.242 4.229 4.470 0.001 0.000 0.251 271 S C 0.645 175.232 174.600 -0.022 0.000 0.601 271 S CA 1.603 59.741 58.200 -0.104 0.000 1.044 271 S CB -1.489 61.633 63.200 -0.130 0.000 1.060 271 S HN 0.862 nan 8.310 nan 0.000 0.493 272 H N -0.142 118.911 119.070 -0.029 0.000 1.452 272 H HA -0.357 4.200 4.556 0.001 0.000 0.090 272 H C 1.103 176.407 175.328 -0.041 0.000 0.976 272 H CA 1.778 57.814 56.048 -0.020 0.000 1.901 272 H CB -0.787 28.973 29.762 -0.003 0.000 2.257 272 H HN 0.761 nan 8.280 nan 0.000 0.961 273 C N 1.562 120.943 119.300 0.136 0.000 2.492 273 C HA 0.367 4.827 4.460 0.001 0.000 0.362 273 C C 1.547 176.524 174.990 -0.020 0.000 1.207 273 C CA 1.135 60.164 59.018 0.018 0.000 1.626 273 C CB -1.450 26.287 27.740 -0.005 0.000 2.239 273 C HN 0.816 nan 8.230 nan 0.000 0.547 274 G N 4.089 112.827 108.800 -0.104 0.000 2.697 274 G HA2 -0.124 3.836 3.960 0.001 0.000 0.200 274 G HA3 -0.124 3.836 3.960 0.001 0.000 0.200 274 G C 0.907 175.634 174.900 -0.288 0.000 1.106 274 G CA 0.151 45.166 45.100 -0.143 0.000 0.748 274 G HN 1.325 nan 8.290 nan 0.000 0.503 275 A N -0.334 122.323 122.820 -0.272 0.000 2.252 275 A HA 0.563 4.884 4.320 0.001 0.000 0.213 275 A C 0.678 178.192 177.584 -0.116 0.000 1.188 275 A CA 1.720 53.432 52.037 -0.543 0.000 0.863 275 A CB 0.229 18.903 19.000 -0.544 0.000 0.893 275 A HN 0.601 nan 8.150 nan 0.000 0.495 276 D N -0.725 119.661 120.400 -0.023 0.000 2.429 276 D HA 0.445 5.085 4.640 0.001 0.000 0.255 276 D C -0.017 176.357 176.300 0.124 0.000 1.257 276 D CA 0.851 54.946 54.000 0.158 0.000 0.890 276 D CB 0.025 40.851 40.800 0.043 0.000 1.267 276 D HN 0.773 nan 8.370 nan 0.000 0.521 277 G N 3.076 111.979 108.800 0.172 0.000 2.850 277 G HA2 -0.086 3.874 3.960 0.001 0.000 0.686 277 G HA3 -0.086 3.874 3.960 0.001 0.000 0.686 277 G C -2.831 172.039 174.900 -0.050 0.000 1.164 277 G CA -0.885 44.276 45.100 0.103 0.000 0.826 277 G HN 0.361 nan 8.290 nan 0.000 0.586 278 P HA 0.540 nan 4.420 nan 0.000 0.297 278 P C 0.408 177.677 177.300 -0.052 0.000 1.342 278 P CA -0.797 62.304 63.100 0.002 0.000 0.801 278 P CB 0.576 32.271 31.700 -0.008 0.000 0.920 279 F N 1.313 121.289 119.950 0.043 0.000 2.558 279 F HA 0.019 4.546 4.527 0.000 0.000 0.298 279 F C 1.112 176.946 175.800 0.057 0.000 1.119 279 F CA 0.390 58.426 58.000 0.059 0.000 1.451 279 F CB -0.375 38.671 39.000 0.078 0.000 1.091 279 F HN 0.149 nan 8.300 nan 0.000 0.563 280 L N 0.466 121.805 121.223 0.192 0.000 2.483 280 L HA -0.010 4.331 4.340 0.001 0.000 0.276 280 L C 1.287 178.128 176.870 -0.048 0.000 1.213 280 L CA 0.456 55.298 54.840 0.004 0.000 0.843 280 L CB -0.050 41.933 42.059 -0.126 0.000 1.107 280 L HN 0.250 nan 8.230 nan 0.000 0.487 281 E N -0.533 119.603 120.200 -0.107 0.000 4.976 281 E HA -0.395 3.955 4.350 0.001 0.000 0.222 281 E C 1.489 178.078 176.600 -0.018 0.000 0.944 281 E CA 1.865 58.224 56.400 -0.069 0.000 1.778 281 E CB -0.688 28.966 29.700 -0.076 0.000 1.790 281 E HN 0.846 nan 8.360 nan 0.000 0.404 282 Q N 0.232 120.034 119.800 0.003 0.000 2.119 282 Q HA -0.066 4.274 4.340 0.001 0.000 0.201 282 Q C 2.186 178.214 176.000 0.048 0.000 0.972 282 Q CA 1.889 57.705 55.803 0.022 0.000 0.847 282 Q CB 0.242 28.992 28.738 0.020 0.000 0.903 282 Q HN 0.276 nan 8.270 nan 0.000 0.433 283 V N -0.146 119.798 119.914 0.051 0.000 2.521 283 V HA -0.010 4.110 4.120 0.001 0.000 0.239 283 V C 0.757 176.862 176.094 0.020 0.000 1.053 283 V CA 0.423 62.708 62.300 -0.024 0.000 1.073 283 V CB 0.134 31.879 31.823 -0.130 0.000 0.746 283 V HN 0.263 nan 8.190 nan 0.000 0.476 284 L N 2.095 123.374 121.223 0.094 0.000 2.352 284 L HA 0.401 4.742 4.340 0.001 0.000 0.272 284 L C 0.830 177.743 176.870 0.071 0.000 1.109 284 L CA 0.699 55.644 54.840 0.175 0.000 0.952 284 L CB 0.131 42.354 42.059 0.272 0.000 1.314 284 L HN 0.211 nan 8.230 nan 0.000 0.427 285 R N 2.040 122.594 120.500 0.090 0.000 2.476 285 R HA 0.254 4.594 4.340 0.001 0.000 0.276 285 R C -0.382 175.944 176.300 0.043 0.000 0.941 285 R CA -0.223 55.898 56.100 0.034 0.000 1.088 285 R CB 0.562 30.870 30.300 0.013 0.000 1.216 285 R HN 0.400 nan 8.270 nan 0.000 0.533 286 R N 0.163 120.717 120.500 0.090 0.000 2.534 286 R HA 0.417 4.757 4.340 0.001 0.000 0.301 286 R C -0.821 175.525 176.300 0.078 0.000 0.961 286 R CA -0.692 55.456 56.100 0.081 0.000 0.871 286 R CB 1.371 31.736 30.300 0.110 0.000 1.170 286 R HN 0.012 nan 8.270 nan 0.000 0.446 287 L N 4.139 125.391 121.223 0.049 0.000 3.092 287 L HA -0.237 4.104 4.340 0.001 0.000 0.617 287 L C -0.751 176.146 176.870 0.045 0.000 1.006 287 L CA 0.122 54.987 54.840 0.042 0.000 1.302 287 L CB -0.559 41.526 42.059 0.043 0.000 1.573 287 L HN 0.694 nan 8.230 nan 0.000 0.771 288 L N 2.529 123.769 121.223 0.029 0.000 0.735 288 L HA -0.124 4.216 4.340 0.001 0.000 0.364 288 L C -1.118 175.762 176.870 0.017 0.000 1.004 288 L CA 0.448 55.302 54.840 0.024 0.000 1.222 288 L CB -0.134 41.945 42.059 0.034 0.000 0.325 288 L HN 0.489 nan 8.230 nan 0.000 0.197 289 P HA -0.087 nan 4.420 nan 0.000 0.200 289 P C 0.334 177.606 177.300 -0.047 0.000 1.007 289 P CA 1.361 64.445 63.100 -0.026 0.000 0.916 289 P CB 0.309 31.992 31.700 -0.027 0.000 0.696 290 E N -1.696 118.478 120.200 -0.043 0.000 3.254 290 E HA 0.240 4.591 4.350 0.001 0.000 0.184 290 E C 1.150 177.752 176.600 0.004 0.000 0.967 290 E CA 0.028 56.393 56.400 -0.058 0.000 1.311 290 E CB 0.446 30.074 29.700 -0.119 0.000 1.071 290 E HN 0.294 nan 8.360 nan 0.000 0.456 291 G N 0.636 109.451 108.800 0.025 0.000 2.564 291 G HA2 -0.068 3.892 3.960 0.001 0.000 0.212 291 G HA3 -0.068 3.892 3.960 0.001 0.000 0.212 291 G C 0.949 175.886 174.900 0.061 0.000 1.199 291 G CA 0.378 45.500 45.100 0.036 0.000 0.832 291 G HN 0.020 nan 8.290 nan 0.000 0.565 292 D N -0.145 120.295 120.400 0.068 0.000 2.527 292 D HA 0.326 4.967 4.640 0.001 0.000 0.224 292 D C 2.107 178.475 176.300 0.113 0.000 1.217 292 D CA 0.385 54.434 54.000 0.082 0.000 0.819 292 D CB 1.015 41.849 40.800 0.056 0.000 1.061 292 D HN 0.242 nan 8.370 nan 0.000 0.515 293 A N 0.503 123.403 122.820 0.132 0.000 1.873 293 A HA -0.042 4.278 4.320 0.001 0.000 0.215 293 A C 1.121 178.907 177.584 0.335 0.000 1.186 293 A CA 0.866 53.014 52.037 0.185 0.000 0.616 293 A CB -0.196 18.890 19.000 0.142 0.000 0.823 293 A HN 0.044 nan 8.150 nan 0.000 0.442 294 F N -0.696 119.295 119.950 0.068 0.000 2.123 294 F HA 0.402 4.929 4.527 0.001 0.000 0.257 294 F C 2.103 177.937 175.800 0.056 0.000 0.967 294 F CA -0.482 57.559 58.000 0.069 0.000 1.152 294 F CB -0.157 38.873 39.000 0.051 0.000 1.869 294 F HN 0.331 nan 8.300 nan 0.000 0.562 295 S N 0.053 115.834 115.700 0.135 0.000 4.151 295 S HA -0.409 4.062 4.470 0.001 0.000 0.533 295 S C 1.867 176.474 174.600 0.012 0.000 1.753 295 S CA 2.088 60.316 58.200 0.046 0.000 4.124 295 S CB -1.073 62.175 63.200 0.081 0.000 0.941 295 S HN 0.619 nan 8.310 nan 0.000 0.454 296 R N 1.525 122.052 120.500 0.044 0.000 2.091 296 R HA -0.020 4.321 4.340 0.001 0.000 0.238 296 R C 2.602 178.914 176.300 0.020 0.000 1.136 296 R CA 1.611 57.728 56.100 0.029 0.000 0.959 296 R CB -0.468 29.857 30.300 0.040 0.000 0.856 296 R HN 0.597 nan 8.270 nan 0.000 0.437 297 A N 1.437 124.283 122.820 0.044 0.000 1.874 297 A HA -0.070 4.250 4.320 0.001 0.000 0.214 297 A C 2.192 179.793 177.584 0.029 0.000 1.189 297 A CA 1.089 53.160 52.037 0.057 0.000 0.615 297 A CB -0.447 18.645 19.000 0.152 0.000 0.830 297 A HN 0.402 nan 8.150 nan 0.000 0.443 298 I N -3.439 117.081 120.570 -0.084 0.000 2.676 298 I HA -0.136 4.035 4.170 0.001 0.000 0.259 298 I C 1.835 177.884 176.117 -0.113 0.000 1.194 298 I CA 1.215 62.405 61.300 -0.184 0.000 1.473 298 I CB -0.362 37.323 38.000 -0.525 0.000 1.096 298 I HN 0.091 nan 8.210 nan 0.000 0.443 299 Q N 0.913 120.666 119.800 -0.079 0.000 2.389 299 Q HA 0.062 4.402 4.340 0.001 0.000 0.204 299 Q C 1.854 177.828 176.000 -0.044 0.000 0.944 299 Q CA 0.598 56.367 55.803 -0.057 0.000 0.908 299 Q CB -0.095 28.619 28.738 -0.041 0.000 1.002 299 Q HN 0.470 nan 8.270 nan 0.000 0.493 300 R N 0.208 120.690 120.500 -0.029 0.000 2.317 300 R HA 0.212 4.552 4.340 0.001 0.000 0.208 300 R C 0.042 176.334 176.300 -0.013 0.000 0.914 300 R CA 0.056 56.141 56.100 -0.025 0.000 1.060 300 R CB 0.478 30.767 30.300 -0.018 0.000 1.015 300 R HN 0.027 nan 8.270 nan 0.000 0.498 301 S N -0.110 115.592 115.700 0.004 0.000 2.730 301 S HA 0.532 5.003 4.470 0.001 0.000 0.284 301 S C -0.472 174.150 174.600 0.036 0.000 1.153 301 S CA -0.523 57.712 58.200 0.058 0.000 0.995 301 S CB 1.909 65.174 63.200 0.108 0.000 1.058 301 S HN 0.195 nan 8.310 nan 0.000 0.552 302 L N 2.099 123.392 121.223 0.116 0.000 2.611 302 L HA 0.465 4.805 4.340 0.001 0.000 0.263 302 L C -1.628 175.351 176.870 0.182 0.000 0.969 302 L CA -0.575 54.341 54.840 0.127 0.000 0.894 302 L CB 1.296 43.476 42.059 0.201 0.000 1.229 302 L HN 0.528 nan 8.230 nan 0.000 0.416 303 L N 5.661 126.903 121.223 0.031 0.000 2.350 303 L HA 0.711 5.051 4.340 0.001 0.000 0.275 303 L C -1.014 175.771 176.870 -0.142 0.000 1.099 303 L CA 0.089 54.916 54.840 -0.023 0.000 0.808 303 L CB 1.694 43.702 42.059 -0.084 0.000 1.149 303 L HN 0.324 nan 8.230 nan 0.000 0.442 304 V N 3.412 123.208 119.914 -0.197 0.000 2.588 304 V HA 0.589 4.710 4.120 0.001 0.000 0.304 304 V C -0.450 175.499 176.094 -0.242 0.000 1.042 304 V CA -0.584 61.496 62.300 -0.366 0.000 0.877 304 V CB 1.968 33.381 31.823 -0.684 0.000 0.996 304 V HN 0.914 nan 8.190 nan 0.000 0.425 305 S N 2.715 118.269 115.700 -0.243 0.000 2.451 305 S HA 0.801 5.272 4.470 0.001 0.000 0.301 305 S C -0.044 174.453 174.600 -0.170 0.000 1.116 305 S CA -0.466 57.636 58.200 -0.164 0.000 1.093 305 S CB 1.783 64.897 63.200 -0.143 0.000 1.017 305 S HN 1.188 nan 8.310 nan 0.000 0.482 306 A N 2.544 125.302 122.820 -0.104 0.000 2.690 306 A HA 0.543 4.863 4.320 0.001 0.000 0.342 306 A C -0.079 177.378 177.584 -0.212 0.000 1.410 306 A CA -0.587 51.434 52.037 -0.028 0.000 0.958 306 A CB -0.223 18.865 19.000 0.148 0.000 1.153 306 A HN 0.840 nan 8.150 nan 0.000 0.497 307 D N 1.039 121.274 120.400 -0.275 0.000 2.481 307 D HA 0.392 5.032 4.640 0.001 0.000 0.283 307 D C -0.399 175.605 176.300 -0.493 0.000 1.192 307 D CA -0.155 53.620 54.000 -0.374 0.000 1.100 307 D CB 0.606 41.247 40.800 -0.264 0.000 1.166 307 D HN 0.381 nan 8.370 nan 0.000 0.584 308 N N -0.633 117.867 118.700 -0.333 0.000 2.549 308 N HA 0.589 5.330 4.740 0.001 0.000 0.281 308 N C -1.421 173.904 175.510 -0.310 0.000 1.084 308 N CA -0.488 52.408 53.050 -0.257 0.000 0.862 308 N CB 1.945 40.312 38.487 -0.199 0.000 1.333 308 N HN 0.413 nan 8.380 nan 0.000 0.523 309 A N 1.289 123.964 122.820 -0.243 0.000 2.304 309 A HA 0.329 4.649 4.320 0.001 0.000 0.271 309 A C 0.518 177.896 177.584 -0.342 0.000 1.091 309 A CA -0.166 51.690 52.037 -0.302 0.000 0.812 309 A CB 0.390 19.303 19.000 -0.145 0.000 1.056 309 A HN 0.736 nan 8.150 nan 0.000 0.489 310 H N 1.373 120.330 119.070 -0.188 0.000 2.273 310 H HA 0.283 4.840 4.556 0.002 0.000 0.311 310 H C 1.368 176.645 175.328 -0.086 0.000 1.057 310 H CA 1.195 57.008 56.048 -0.392 0.000 1.360 310 H CB -0.525 28.761 29.762 -0.794 0.000 1.414 310 H HN 1.351 nan 8.280 nan 0.000 0.516 311 G N 0.728 109.628 108.800 0.166 0.000 2.767 311 G HA2 -0.179 3.782 3.960 0.001 0.000 0.686 311 G HA3 -0.179 3.782 3.960 0.001 0.000 0.686 311 G C 0.016 175.240 174.900 0.540 0.000 1.213 311 G CA -0.128 45.083 45.100 0.185 0.000 0.803 311 G HN 0.562 nan 8.290 nan 0.000 0.603 312 V N 0.697 120.930 119.914 0.532 0.000 2.678 312 V HA 0.177 4.297 4.120 0.001 0.000 0.304 312 V C 1.105 177.496 176.094 0.495 0.000 1.086 312 V CA 0.174 62.829 62.300 0.593 0.000 1.246 312 V CB 0.623 32.632 31.823 0.309 0.000 0.861 312 V HN 1.019 nan 8.190 nan 0.000 0.491 313 H N 8.698 128.017 119.070 0.415 0.000 2.646 313 H HA 0.293 4.850 4.556 0.002 0.000 0.325 313 H C -1.554 173.840 175.328 0.109 0.000 1.075 313 H CA -1.858 54.315 56.048 0.210 0.000 1.421 313 H CB 2.208 31.974 29.762 0.007 0.000 1.461 313 H HN 0.538 nan 8.280 nan 0.000 0.525 314 P HA -0.104 nan 4.420 nan 0.000 0.225 314 P C 0.471 177.827 177.300 0.092 0.000 1.148 314 P CA 1.055 64.215 63.100 0.100 0.000 0.779 314 P CB 0.717 32.434 31.700 0.028 0.000 0.780 315 N N -1.502 117.304 118.700 0.177 0.000 2.463 315 N HA 0.006 4.746 4.740 0.001 0.000 0.183 315 N C 0.078 175.330 175.510 -0.430 0.000 1.064 315 N CA 0.418 53.342 53.050 -0.210 0.000 0.879 315 N CB 0.112 38.336 38.487 -0.438 0.000 1.148 315 N HN 0.240 nan 8.380 nan 0.000 0.451 316 Y N 1.009 121.256 120.300 -0.088 0.000 2.793 316 Y HA 0.463 5.013 4.550 -0.000 0.000 0.374 316 Y C 1.183 177.090 175.900 0.011 0.000 1.135 316 Y CA -0.695 57.323 58.100 -0.136 0.000 1.451 316 Y CB 0.343 38.593 38.460 -0.351 0.000 1.541 316 Y HN 0.007 nan 8.280 nan 0.000 0.546 317 A N 0.218 123.111 122.820 0.122 0.000 2.066 317 A HA -0.133 4.187 4.320 0.001 0.000 0.218 317 A C 1.510 179.162 177.584 0.113 0.000 1.157 317 A CA 1.398 53.510 52.037 0.126 0.000 0.670 317 A CB -0.226 18.815 19.000 0.069 0.000 0.804 317 A HN 0.612 nan 8.150 nan 0.000 0.453 318 D N -1.462 118.990 120.400 0.087 0.000 2.690 318 D HA 0.064 4.704 4.640 0.001 0.000 0.236 318 D C 0.625 176.957 176.300 0.053 0.000 1.218 318 D CA -0.169 53.871 54.000 0.067 0.000 0.829 318 D CB -0.003 40.824 40.800 0.045 0.000 1.009 318 D HN 0.196 nan 8.370 nan 0.000 0.482 319 R N -0.323 120.204 120.500 0.045 0.000 2.509 319 R HA 0.228 4.568 4.340 0.001 0.000 0.297 319 R C -0.095 176.101 176.300 -0.173 0.000 0.951 319 R CA -0.107 55.952 56.100 -0.069 0.000 1.103 319 R CB 0.447 30.682 30.300 -0.109 0.000 1.283 319 R HN 0.379 nan 8.270 nan 0.000 0.534 320 H N -0.270 118.899 119.070 0.165 0.000 2.931 320 H HA 0.328 4.885 4.556 0.002 0.000 0.331 320 H C -0.885 174.533 175.328 0.151 0.000 1.273 320 H CA -0.974 55.187 56.048 0.187 0.000 1.171 320 H CB 2.022 31.922 29.762 0.230 0.000 1.898 320 H HN -0.034 nan 8.280 nan 0.000 0.562 321 D N 0.210 120.812 120.400 0.336 0.000 2.859 321 D HA 0.397 5.037 4.640 0.001 0.000 0.223 321 D C 0.513 176.880 176.300 0.112 0.000 1.218 321 D CA -0.047 54.057 54.000 0.172 0.000 0.850 321 D CB 1.929 42.808 40.800 0.132 0.000 1.656 321 D HN 0.841 nan 8.370 nan 0.000 0.484 322 A N 3.378 126.227 122.820 0.048 0.000 4.920 322 A HA -0.392 3.928 4.320 0.001 0.000 0.357 322 A C 0.354 178.014 177.584 0.126 0.000 1.642 322 A CA 2.216 54.271 52.037 0.030 0.000 0.716 322 A CB -2.647 16.330 19.000 -0.038 0.000 1.508 322 A HN 1.011 nan 8.150 nan 0.000 0.443 323 N N 2.354 121.098 118.700 0.073 0.000 2.452 323 N HA 0.480 5.221 4.740 0.001 0.000 0.266 323 N C -0.135 175.511 175.510 0.226 0.000 1.175 323 N CA 0.882 54.012 53.050 0.132 0.000 0.945 323 N CB 0.260 38.752 38.487 0.009 0.000 1.063 323 N HN 1.067 nan 8.380 nan 0.000 0.472 324 H N -0.463 118.607 119.070 -0.001 0.000 4.162 324 H HA 0.827 5.383 4.556 0.001 0.000 0.374 324 H C -0.161 175.121 175.328 -0.076 0.000 1.389 324 H CA -1.345 54.647 56.048 -0.093 0.000 1.108 324 H CB 0.647 30.389 29.762 -0.032 0.000 0.909 324 H HN 0.604 nan 8.280 nan 0.000 0.731 325 G N 1.275 109.948 108.800 -0.212 0.000 3.100 325 G HA2 0.165 4.125 3.960 0.001 0.000 0.233 325 G HA3 0.165 4.125 3.960 0.001 0.000 0.233 325 G C -3.367 171.525 174.900 -0.013 0.000 3.794 325 G CA -0.555 44.434 45.100 -0.184 0.000 0.453 325 G HN 0.460 nan 8.290 nan 0.000 0.329 326 P HA 0.448 nan 4.420 nan 0.000 0.272 326 P C 0.777 178.121 177.300 0.073 0.000 1.230 326 P CA 0.087 63.252 63.100 0.109 0.000 0.788 326 P CB 1.067 32.842 31.700 0.125 0.000 0.949 327 A N 1.915 124.796 122.820 0.102 0.000 2.429 327 A HA 0.236 4.556 4.320 0.001 0.000 0.242 327 A C 0.508 178.152 177.584 0.101 0.000 1.088 327 A CA 0.039 52.139 52.037 0.105 0.000 0.784 327 A CB -1.053 18.016 19.000 0.116 0.000 1.038 327 A HN 0.568 nan 8.150 nan 0.000 0.501 328 L N -0.358 120.947 121.223 0.136 0.000 3.754 328 L HA -0.166 4.175 4.340 0.001 0.000 0.410 328 L C -0.303 176.643 176.870 0.126 0.000 1.230 328 L CA 0.911 55.856 54.840 0.175 0.000 0.901 328 L CB -2.273 39.871 42.059 0.143 0.000 1.982 328 L HN 0.825 nan 8.230 nan 0.000 0.822 329 N N -1.037 117.732 118.700 0.115 0.000 2.525 329 N HA 0.716 5.456 4.740 0.001 0.000 0.270 329 N C 0.389 175.889 175.510 -0.016 0.000 1.321 329 N CA -0.004 53.015 53.050 -0.053 0.000 0.797 329 N CB 1.523 39.956 38.487 -0.090 0.000 1.529 329 N HN 0.111 nan 8.380 nan 0.000 0.491 330 G N -0.933 107.718 108.800 -0.248 0.000 2.684 330 G HA2 0.351 4.311 3.960 0.001 0.000 0.255 330 G HA3 0.351 4.311 3.960 0.001 0.000 0.255 330 G C 0.349 175.251 174.900 0.003 0.000 1.219 330 G CA -0.309 44.730 45.100 -0.101 0.000 0.901 330 G HN 0.464 nan 8.290 nan 0.000 0.548 331 G N 0.426 109.265 108.800 0.066 0.000 2.298 331 G HA2 0.432 4.393 3.960 0.001 0.000 0.263 331 G HA3 0.432 4.393 3.960 0.001 0.000 0.263 331 G C -2.450 172.503 174.900 0.088 0.000 1.229 331 G CA -0.478 44.686 45.100 0.107 0.000 0.976 331 G HN 0.417 nan 8.290 nan 0.000 0.459 332 P HA 0.167 nan 4.420 nan 0.000 0.281 332 P C 0.029 177.365 177.300 0.060 0.000 1.252 332 P CA -0.503 62.615 63.100 0.032 0.000 0.778 332 P CB 1.409 33.105 31.700 -0.007 0.000 0.895 333 V N 5.681 125.647 119.914 0.087 0.000 2.381 333 V HA 0.064 4.184 4.120 0.001 0.000 0.257 333 V C 0.713 176.863 176.094 0.092 0.000 1.057 333 V CA 0.032 62.393 62.300 0.102 0.000 1.013 333 V CB -0.920 30.982 31.823 0.132 0.000 1.069 333 V HN 0.383 nan 8.190 nan 0.000 0.484 334 I N 5.513 126.124 120.570 0.067 0.000 2.396 334 I HA 0.297 4.467 4.170 0.001 0.000 0.289 334 I C 0.423 176.614 176.117 0.124 0.000 1.056 334 I CA 0.128 61.480 61.300 0.087 0.000 1.365 334 I CB 0.246 38.300 38.000 0.090 0.000 1.407 334 I HN 0.471 nan 8.210 nan 0.000 0.509 335 K N 7.932 128.382 120.400 0.083 0.000 2.572 335 K HA 0.659 4.979 4.320 0.001 0.000 0.244 335 K C -1.073 175.482 176.600 -0.076 0.000 0.965 335 K CA -0.297 56.031 56.287 0.069 0.000 0.943 335 K CB 1.647 34.240 32.500 0.156 0.000 1.154 335 K HN 0.517 nan 8.250 nan 0.000 0.447 336 I N 2.304 122.735 120.570 -0.232 0.000 2.647 336 I HA 0.259 4.429 4.170 0.001 0.000 0.295 336 I C 0.462 176.420 176.117 -0.265 0.000 1.078 336 I CA -0.605 60.459 61.300 -0.393 0.000 1.048 336 I CB 1.958 39.422 38.000 -0.893 0.000 1.239 336 I HN 0.689 nan 8.210 nan 0.000 0.421 337 N N 2.202 120.803 118.700 -0.165 0.000 2.104 337 N HA -0.041 4.699 4.740 0.001 0.000 0.227 337 N C 1.015 176.476 175.510 -0.082 0.000 1.321 337 N CA 0.181 53.173 53.050 -0.096 0.000 0.877 337 N CB 0.411 38.875 38.487 -0.038 0.000 1.117 337 N HN 0.590 nan 8.380 nan 0.000 0.486 338 S N 2.134 117.782 115.700 -0.088 0.000 2.436 338 S HA -0.067 4.404 4.470 0.001 0.000 0.208 338 S C 1.212 175.776 174.600 -0.059 0.000 1.063 338 S CA 0.967 59.133 58.200 -0.057 0.000 1.120 338 S CB -0.484 62.691 63.200 -0.042 0.000 1.053 338 S HN 0.237 nan 8.310 nan 0.000 0.407 339 N N 0.244 118.900 118.700 -0.073 0.000 2.291 339 N HA 0.341 5.082 4.740 0.001 0.000 0.244 339 N C 0.601 176.072 175.510 -0.064 0.000 1.216 339 N CA -0.001 53.016 53.050 -0.055 0.000 0.879 339 N CB 0.782 39.247 38.487 -0.037 0.000 1.167 339 N HN 0.612 nan 8.380 nan 0.000 0.515 340 Q N -0.576 119.155 119.800 -0.114 0.000 2.459 340 Q HA 0.279 4.620 4.340 0.001 0.000 0.260 340 Q C -0.438 175.507 176.000 -0.091 0.000 0.828 340 Q CA -0.343 55.398 55.803 -0.103 0.000 0.987 340 Q CB 1.095 29.708 28.738 -0.208 0.000 1.216 340 Q HN -0.008 nan 8.270 nan 0.000 0.558 341 R N 1.595 121.979 120.500 -0.194 0.000 2.709 341 R HA -0.182 4.158 4.340 0.001 0.000 0.275 341 R C -1.501 174.817 176.300 0.031 0.000 0.947 341 R CA 0.516 56.549 56.100 -0.112 0.000 0.784 341 R CB -1.482 28.793 30.300 -0.041 0.000 2.000 341 R HN 0.363 nan 8.270 nan 0.000 0.517 342 Y N 0.671 120.943 120.300 -0.048 0.000 2.286 342 Y HA 0.364 4.914 4.550 0.000 0.000 0.347 342 Y C 1.775 177.647 175.900 -0.046 0.000 1.351 342 Y CA -0.678 57.390 58.100 -0.053 0.000 1.640 342 Y CB 0.252 38.672 38.460 -0.066 0.000 1.560 342 Y HN 0.560 nan 8.280 nan 0.000 0.574 343 A N -0.103 122.797 122.820 0.134 0.000 3.656 343 A HA 0.238 4.559 4.320 0.001 0.000 0.151 343 A C 0.216 177.828 177.584 0.046 0.000 1.657 343 A CA 0.402 52.467 52.037 0.046 0.000 1.148 343 A CB -1.154 17.843 19.000 -0.005 0.000 1.569 343 A HN 0.806 nan 8.150 nan 0.000 0.709 344 T N 0.892 115.457 114.554 0.018 0.000 1.190 344 T HA -0.115 4.236 4.350 0.001 0.000 0.698 344 T C -0.194 174.528 174.700 0.036 0.000 0.975 344 T CA 0.875 62.991 62.100 0.026 0.000 3.698 344 T CB -1.787 67.108 68.868 0.044 0.000 2.099 344 T HN 1.149 nan 8.240 nan 0.000 0.381 345 N N 0.764 119.483 118.700 0.032 0.000 3.040 345 N HA 0.667 5.408 4.740 0.001 0.000 0.339 345 N C 1.411 176.951 175.510 0.050 0.000 1.387 345 N CA -0.263 52.808 53.050 0.034 0.000 0.745 345 N CB 0.057 38.556 38.487 0.020 0.000 1.237 345 N HN 0.227 nan 8.380 nan 0.000 0.565 346 S N -0.330 115.397 115.700 0.046 0.000 2.338 346 S HA -0.168 4.303 4.470 0.001 0.000 0.218 346 S C 1.145 175.793 174.600 0.079 0.000 1.032 346 S CA 1.350 59.583 58.200 0.055 0.000 0.999 346 S CB -0.848 62.377 63.200 0.042 0.000 0.905 346 S HN 0.797 nan 8.310 nan 0.000 0.439 347 E N 0.938 121.183 120.200 0.075 0.000 2.416 347 E HA 0.118 4.468 4.350 0.001 0.000 0.189 347 E C 0.568 177.247 176.600 0.132 0.000 1.091 347 E CA 0.477 56.943 56.400 0.111 0.000 0.889 347 E CB -0.277 29.462 29.700 0.065 0.000 1.015 347 E HN 0.333 nan 8.360 nan 0.000 0.479 348 T N 0.247 114.871 114.554 0.117 0.000 3.071 348 T HA 0.189 4.539 4.350 0.001 0.000 0.239 348 T C 1.923 176.733 174.700 0.183 0.000 0.997 348 T CA 0.572 62.745 62.100 0.121 0.000 1.134 348 T CB 0.170 69.065 68.868 0.044 0.000 0.928 348 T HN 0.313 nan 8.240 nan 0.000 0.453 349 A N 1.421 124.329 122.820 0.148 0.000 1.930 349 A HA 0.194 4.515 4.320 0.001 0.000 0.217 349 A C 2.446 180.137 177.584 0.178 0.000 1.175 349 A CA 1.836 53.968 52.037 0.158 0.000 0.627 349 A CB -1.221 17.847 19.000 0.113 0.000 0.815 349 A HN 0.486 nan 8.150 nan 0.000 0.443 350 G N -2.227 106.676 108.800 0.172 0.000 2.448 350 G HA2 -0.102 3.858 3.960 0.001 0.000 0.218 350 G HA3 -0.102 3.858 3.960 0.001 0.000 0.218 350 G C 1.282 176.307 174.900 0.208 0.000 1.135 350 G CA 0.833 46.027 45.100 0.157 0.000 0.784 350 G HN 0.432 nan 8.290 nan 0.000 0.543 351 F N -0.820 119.216 119.950 0.144 0.000 2.710 351 F HA 0.421 4.948 4.527 0.001 0.000 0.298 351 F C 0.540 176.482 175.800 0.236 0.000 1.137 351 F CA -0.145 57.966 58.000 0.185 0.000 1.444 351 F CB 0.384 39.488 39.000 0.173 0.000 1.111 351 F HN 0.065 nan 8.300 nan 0.000 0.580 352 F N 0.672 120.722 119.950 0.167 0.000 2.597 352 F HA 0.345 4.873 4.527 0.001 0.000 0.336 352 F C 0.893 176.709 175.800 0.026 0.000 1.432 352 F CA -0.184 57.854 58.000 0.064 0.000 1.120 352 F CB -0.199 38.813 39.000 0.019 0.000 1.253 352 F HN -0.142 nan 8.300 nan 0.000 0.546 353 R N -1.051 119.418 120.500 -0.052 0.000 3.054 353 R HA -0.016 4.324 4.340 0.001 0.000 0.112 353 R C 1.558 177.817 176.300 -0.070 0.000 0.821 353 R CA 0.232 56.294 56.100 -0.063 0.000 2.011 353 R CB -0.323 29.996 30.300 0.031 0.000 1.632 353 R HN 0.477 nan 8.270 nan 0.000 0.493 354 H N 1.185 120.175 119.070 -0.134 0.000 2.436 354 H HA 0.016 4.572 4.556 0.001 0.000 0.294 354 H C 1.658 176.871 175.328 -0.191 0.000 1.048 354 H CA 1.093 57.050 56.048 -0.151 0.000 1.353 354 H CB 0.516 30.186 29.762 -0.154 0.000 1.414 354 H HN 0.182 nan 8.280 nan 0.000 0.536 355 L N 0.899 121.898 121.223 -0.375 0.000 2.201 355 L HA -0.129 4.211 4.340 0.001 0.000 0.212 355 L C 2.576 179.213 176.870 -0.389 0.000 1.105 355 L CA 1.153 55.751 54.840 -0.403 0.000 0.775 355 L CB -1.246 40.668 42.059 -0.242 0.000 0.913 355 L HN 0.439 nan 8.230 nan 0.000 0.440 356 C N -0.376 118.671 119.300 -0.423 0.000 2.492 356 C HA -0.111 4.349 4.460 0.001 0.000 0.279 356 C C 2.798 177.647 174.990 -0.236 0.000 1.335 356 C CA 0.762 59.561 59.018 -0.364 0.000 1.734 356 C CB -0.338 27.160 27.740 -0.403 0.000 2.027 356 C HN 0.624 nan 8.230 nan 0.000 0.496 357 Q N -0.017 119.659 119.800 -0.205 0.000 2.119 357 Q HA -0.201 4.139 4.340 0.001 0.000 0.201 357 Q C 1.935 177.848 176.000 -0.146 0.000 0.972 357 Q CA 1.743 57.464 55.803 -0.137 0.000 0.847 357 Q CB -0.371 28.327 28.738 -0.067 0.000 0.903 357 Q HN 0.678 nan 8.270 nan 0.000 0.433 358 D N -0.488 119.771 120.400 -0.236 0.000 2.144 358 D HA -0.078 4.562 4.640 0.001 0.000 0.199 358 D C 0.529 176.742 176.300 -0.145 0.000 0.984 358 D CA 0.910 54.779 54.000 -0.218 0.000 0.834 358 D CB 0.206 40.789 40.800 -0.362 0.000 0.955 358 D HN 0.106 nan 8.370 nan 0.000 0.465 359 S N 0.562 116.173 115.700 -0.149 0.000 2.552 359 S HA 0.135 4.606 4.470 0.001 0.000 0.246 359 S C -0.717 173.837 174.600 -0.076 0.000 1.019 359 S CA -0.256 57.886 58.200 -0.097 0.000 1.045 359 S CB 0.468 63.614 63.200 -0.090 0.000 0.784 359 S HN 0.226 nan 8.310 nan 0.000 0.453 360 E N 0.442 120.593 120.200 -0.081 0.000 7.548 360 E HA -0.135 4.216 4.350 0.001 0.000 0.443 360 E C 0.163 176.712 176.600 -0.086 0.000 0.387 360 E CA 0.112 56.472 56.400 -0.066 0.000 0.714 360 E CB -0.642 29.039 29.700 -0.032 0.000 0.961 360 E HN 0.305 nan 8.360 nan 0.000 0.264 361 V N 0.002 119.853 119.914 -0.105 0.000 3.923 361 V HA 0.466 4.587 4.120 0.001 0.000 0.264 361 V C -1.724 174.246 176.094 -0.206 0.000 0.897 361 V CA -0.454 61.760 62.300 -0.143 0.000 0.882 361 V CB -0.447 31.300 31.823 -0.125 0.000 1.206 361 V HN 0.629 nan 8.190 nan 0.000 0.396 362 P HA 0.476 nan 4.420 nan 0.000 0.297 362 P C -0.934 176.255 177.300 -0.184 0.000 1.319 362 P CA -0.212 62.767 63.100 -0.203 0.000 0.810 362 P CB 1.477 33.057 31.700 -0.201 0.000 0.947 363 V N 4.078 123.912 119.914 -0.132 0.000 2.439 363 V HA 0.268 4.389 4.120 0.001 0.000 0.282 363 V C -0.048 176.006 176.094 -0.067 0.000 1.039 363 V CA -0.025 62.220 62.300 -0.093 0.000 0.913 363 V CB 1.067 32.836 31.823 -0.091 0.000 0.983 363 V HN 0.537 nan 8.190 nan 0.000 0.460 364 Q N 3.611 123.381 119.800 -0.050 0.000 2.823 364 Q HA 0.814 5.155 4.340 0.001 0.000 0.230 364 Q C -0.797 175.203 176.000 -0.000 0.000 1.026 364 Q CA -0.626 55.144 55.803 -0.055 0.000 0.940 364 Q CB 2.091 30.767 28.738 -0.104 0.000 1.382 364 Q HN 0.932 nan 8.270 nan 0.000 0.502 365 S N -0.838 114.870 115.700 0.013 0.000 2.547 365 S HA 0.664 5.134 4.470 0.001 0.000 0.270 365 S C -0.994 173.719 174.600 0.188 0.000 1.150 365 S CA -0.802 57.455 58.200 0.095 0.000 0.850 365 S CB 1.103 64.364 63.200 0.101 0.000 1.118 365 S HN 0.692 nan 8.310 nan 0.000 0.461 366 F N -0.407 119.541 119.950 -0.003 0.000 2.183 366 F HA -0.143 4.384 4.527 0.000 0.000 0.318 366 F C 0.481 176.277 175.800 -0.006 0.000 1.277 366 F CA 0.817 58.823 58.000 0.010 0.000 0.914 366 F CB -0.423 38.587 39.000 0.015 0.000 4.133 366 F HN 0.837 nan 8.300 nan 0.000 0.140 367 V N 1.192 120.953 119.914 -0.256 0.000 3.406 367 V HA 0.182 4.302 4.120 0.001 0.000 0.266 367 V C 0.124 176.298 176.094 0.133 0.000 1.697 367 V CA 1.298 63.583 62.300 -0.025 0.000 1.046 367 V CB 0.909 32.732 31.823 0.001 0.000 0.879 367 V HN 0.990 nan 8.190 nan 0.000 0.399 368 T N 0.091 114.493 114.554 -0.253 0.000 2.804 368 T HA 0.649 5.000 4.350 0.001 0.000 0.272 368 T C -0.448 174.348 174.700 0.160 0.000 0.986 368 T CA -0.479 61.562 62.100 -0.099 0.000 0.999 368 T CB 1.666 70.366 68.868 -0.281 0.000 1.307 368 T HN 0.339 nan 8.240 nan 0.000 0.586 369 R N -0.137 120.441 120.500 0.129 0.000 2.854 369 R HA 0.493 4.834 4.340 0.001 0.000 0.271 369 R C 1.210 177.593 176.300 0.139 0.000 0.994 369 R CA -0.722 55.495 56.100 0.196 0.000 0.945 369 R CB 1.584 31.956 30.300 0.120 0.000 1.194 369 R HN 0.577 nan 8.270 nan 0.000 0.476 370 S N 0.347 116.133 115.700 0.143 0.000 2.382 370 S HA -0.177 4.294 4.470 0.001 0.000 0.228 370 S C 1.156 175.786 174.600 0.049 0.000 1.027 370 S CA 1.464 59.721 58.200 0.095 0.000 0.991 370 S CB -0.064 63.182 63.200 0.078 0.000 0.823 370 S HN 0.671 nan 8.310 nan 0.000 0.469 371 D N -0.193 120.232 120.400 0.042 0.000 2.201 371 D HA 0.090 4.730 4.640 0.001 0.000 0.209 371 D C 1.120 177.427 176.300 0.011 0.000 0.961 371 D CA 0.385 54.398 54.000 0.022 0.000 0.861 371 D CB 0.170 40.981 40.800 0.020 0.000 0.997 371 D HN 0.312 nan 8.370 nan 0.000 0.486 372 M N -0.347 119.261 119.600 0.014 0.000 2.066 372 M HA 0.372 4.853 4.480 0.001 0.000 0.203 372 M C -0.019 176.273 176.300 -0.014 0.000 1.145 372 M CA 0.758 56.056 55.300 -0.004 0.000 1.084 372 M CB 1.280 33.875 32.600 -0.009 0.000 1.177 372 M HN 0.160 nan 8.290 nan 0.000 0.588 373 G N 0.610 109.395 108.800 -0.025 0.000 3.190 373 G HA2 -0.055 3.906 3.960 0.001 0.000 0.686 373 G HA3 -0.055 3.906 3.960 0.001 0.000 0.686 373 G C -1.042 173.841 174.900 -0.027 0.000 1.033 373 G CA -0.532 44.549 45.100 -0.031 0.000 0.797 373 G HN 1.308 nan 8.290 nan 0.000 0.567 374 C N 2.361 121.655 119.300 -0.010 0.000 2.686 374 C HA 1.031 5.491 4.460 0.001 0.000 0.318 374 C C 1.747 176.752 174.990 0.025 0.000 1.160 374 C CA 0.499 59.514 59.018 -0.006 0.000 1.396 374 C CB 1.290 29.017 27.740 -0.020 0.000 1.924 374 C HN 3.034 nan 8.230 nan 0.000 0.471 375 G N 2.335 111.151 108.800 0.026 0.000 2.704 375 G HA2 -0.221 3.739 3.960 0.001 0.000 0.344 375 G HA3 -0.221 3.739 3.960 0.001 0.000 0.344 375 G C 0.812 175.785 174.900 0.122 0.000 1.200 375 G CA 1.968 47.096 45.100 0.047 0.000 0.962 375 G HN 2.865 nan 8.290 nan 0.000 0.552 376 S N -0.532 115.209 115.700 0.067 0.000 3.608 376 S HA -0.137 4.333 4.470 0.001 0.000 0.382 376 S C 0.757 175.329 174.600 -0.047 0.000 0.945 376 S CA 1.754 59.965 58.200 0.018 0.000 1.256 376 S CB -1.887 61.349 63.200 0.060 0.000 0.913 376 S HN 2.524 nan 8.310 nan 0.000 0.518 377 T N 1.530 116.062 114.554 -0.037 0.000 4.099 377 T HA 0.387 4.737 4.350 0.001 0.000 0.223 377 T C 0.892 175.526 174.700 -0.110 0.000 0.968 377 T CA -0.226 61.842 62.100 -0.054 0.000 0.966 377 T CB -0.699 68.145 68.868 -0.040 0.000 1.328 377 T HN 0.771 nan 8.240 nan 0.000 0.783 378 I N -0.139 120.318 120.570 -0.188 0.000 2.581 378 I HA 0.440 4.611 4.170 0.001 0.000 0.285 378 I C 1.117 177.189 176.117 -0.075 0.000 1.129 378 I CA 0.026 61.243 61.300 -0.139 0.000 1.397 378 I CB -0.949 36.935 38.000 -0.192 0.000 1.399 378 I HN 0.597 nan 8.210 nan 0.000 0.537 379 G N 9.111 117.922 108.800 0.019 0.000 2.678 379 G HA2 -0.304 3.657 3.960 0.001 0.000 0.362 379 G HA3 -0.304 3.657 3.960 0.001 0.000 0.362 379 G C -2.091 172.809 174.900 -0.001 0.000 1.169 379 G CA 0.272 45.426 45.100 0.091 0.000 0.933 379 G HN 0.675 nan 8.290 nan 0.000 0.587 380 P HA 0.346 nan 4.420 nan 0.000 0.256 380 P C 0.362 177.610 177.300 -0.088 0.000 1.189 380 P CA 1.340 64.386 63.100 -0.090 0.000 0.808 380 P CB 0.523 32.165 31.700 -0.098 0.000 0.793 381 I N 2.215 122.737 120.570 -0.080 0.000 5.046 381 I HA -0.194 3.977 4.170 0.001 0.000 0.319 381 I C 1.003 177.097 176.117 -0.039 0.000 0.611 381 I CA 1.628 62.903 61.300 -0.043 0.000 1.607 381 I CB -0.899 37.096 38.000 -0.009 0.000 3.211 381 I HN 0.180 nan 8.210 nan 0.000 1.015 382 T N 0.577 115.104 114.554 -0.046 0.000 3.051 382 T HA 0.447 4.798 4.350 0.001 0.000 0.255 382 T C 1.510 176.188 174.700 -0.036 0.000 1.085 382 T CA 0.775 62.857 62.100 -0.030 0.000 1.109 382 T CB -0.060 68.790 68.868 -0.029 0.000 0.921 382 T HN 0.454 nan 8.240 nan 0.000 0.488 383 A N 1.342 124.094 122.820 -0.113 0.000 2.218 383 A HA 0.263 4.583 4.320 0.001 0.000 0.209 383 A C 2.226 179.645 177.584 -0.275 0.000 1.168 383 A CA 0.287 52.135 52.037 -0.315 0.000 0.804 383 A CB -0.500 18.128 19.000 -0.620 0.000 0.834 383 A HN 0.362 nan 8.150 nan 0.000 0.482 384 S N -0.060 115.549 115.700 -0.151 0.000 2.555 384 S HA -0.075 4.395 4.470 0.001 0.000 0.230 384 S C 1.682 176.238 174.600 -0.073 0.000 0.978 384 S CA 0.776 58.909 58.200 -0.113 0.000 0.934 384 S CB -0.115 63.040 63.200 -0.075 0.000 0.766 384 S HN 0.588 nan 8.310 nan 0.000 0.533 385 Q N 0.818 120.590 119.800 -0.046 0.000 2.437 385 Q HA 0.049 4.389 4.340 0.001 0.000 0.210 385 Q C 1.935 177.954 176.000 0.033 0.000 0.972 385 Q CA 0.504 56.310 55.803 0.006 0.000 0.903 385 Q CB -0.550 28.210 28.738 0.037 0.000 0.967 385 Q HN 0.376 nan 8.270 nan 0.000 0.486 386 V N -1.089 118.822 119.914 -0.004 0.000 2.295 386 V HA -0.082 4.039 4.120 0.001 0.000 0.246 386 V C 1.343 177.403 176.094 -0.057 0.000 1.049 386 V CA 1.709 64.028 62.300 0.031 0.000 1.024 386 V CB -0.556 31.223 31.823 -0.073 0.000 0.648 386 V HN 0.518 nan 8.190 nan 0.000 0.447 387 G N -0.573 108.164 108.800 -0.105 0.000 2.330 387 G HA2 -0.063 3.898 3.960 0.001 0.000 0.125 387 G HA3 -0.063 3.898 3.960 0.001 0.000 0.125 387 G C -0.508 174.309 174.900 -0.139 0.000 1.060 387 G CA -0.199 44.837 45.100 -0.107 0.000 0.743 387 G HN 0.438 nan 8.290 nan 0.000 0.480 388 V N 0.137 119.972 119.914 -0.132 0.000 2.735 388 V HA 0.590 4.711 4.120 0.001 0.000 0.310 388 V C 0.708 176.748 176.094 -0.090 0.000 1.061 388 V CA -1.347 60.883 62.300 -0.117 0.000 0.913 388 V CB 1.842 33.588 31.823 -0.130 0.000 1.005 388 V HN 0.421 nan 8.190 nan 0.000 0.428 389 R N 1.632 122.087 120.500 -0.074 0.000 2.489 389 R HA 0.447 4.787 4.340 0.001 0.000 0.287 389 R C -0.398 175.858 176.300 -0.073 0.000 1.053 389 R CA 0.046 56.107 56.100 -0.066 0.000 1.036 389 R CB 0.363 30.623 30.300 -0.066 0.000 0.966 389 R HN 0.724 nan 8.270 nan 0.000 0.432 390 T N 2.364 116.872 114.554 -0.076 0.000 2.812 390 T HA 0.218 4.568 4.350 0.001 0.000 0.282 390 T C -0.222 174.408 174.700 -0.117 0.000 0.990 390 T CA -0.695 61.343 62.100 -0.103 0.000 0.960 390 T CB 1.737 70.543 68.868 -0.102 0.000 0.948 390 T HN 0.185 nan 8.240 nan 0.000 0.438 391 V N 3.798 123.593 119.914 -0.198 0.000 2.372 391 V HA 0.189 4.309 4.120 0.001 0.000 0.261 391 V C 0.465 176.393 176.094 -0.276 0.000 1.055 391 V CA -0.499 61.640 62.300 -0.267 0.000 0.930 391 V CB 0.634 32.141 31.823 -0.526 0.000 1.031 391 V HN 0.841 nan 8.190 nan 0.000 0.479 392 D N 5.564 125.866 120.400 -0.165 0.000 2.479 392 D HA 0.382 5.022 4.640 0.001 0.000 0.218 392 D C -0.169 176.048 176.300 -0.137 0.000 1.131 392 D CA -0.144 53.765 54.000 -0.151 0.000 0.916 392 D CB 0.800 41.547 40.800 -0.089 0.000 1.022 392 D HN 0.540 nan 8.370 nan 0.000 0.515 393 I N -0.101 120.355 120.570 -0.190 0.000 3.540 393 I HA 0.936 5.106 4.170 0.001 0.000 0.288 393 I C 0.708 176.767 176.117 -0.097 0.000 1.169 393 I CA -0.683 60.550 61.300 -0.113 0.000 1.038 393 I CB 1.738 39.682 38.000 -0.093 0.000 1.338 393 I HN 0.213 nan 8.210 nan 0.000 0.507 394 G N 0.086 108.872 108.800 -0.023 0.000 2.529 394 G HA2 0.551 4.512 3.960 0.001 0.000 0.238 394 G HA3 0.551 4.512 3.960 0.001 0.000 0.238 394 G C -1.989 172.982 174.900 0.118 0.000 1.207 394 G CA -0.825 44.277 45.100 0.004 0.000 0.928 394 G HN 0.631 nan 8.290 nan 0.000 0.495 395 L N 0.960 122.257 121.223 0.123 0.000 2.436 395 L HA 0.426 4.766 4.340 0.001 0.000 0.268 395 L C -2.626 174.280 176.870 0.061 0.000 0.974 395 L CA -1.869 53.053 54.840 0.136 0.000 0.826 395 L CB 3.032 45.227 42.059 0.226 0.000 1.291 395 L HN 0.202 nan 8.230 nan 0.000 0.406 396 P HA 0.046 nan 4.420 nan 0.000 0.256 396 P C -0.994 176.355 177.300 0.081 0.000 1.189 396 P CA 0.576 63.703 63.100 0.046 0.000 0.808 396 P CB 0.261 31.996 31.700 0.057 0.000 0.793 397 T N 3.886 118.478 114.554 0.063 0.000 3.395 397 T HA 0.367 4.718 4.350 0.001 0.000 0.330 397 T C -0.930 173.864 174.700 0.156 0.000 1.076 397 T CA -0.212 61.959 62.100 0.118 0.000 1.070 397 T CB 0.445 69.375 68.868 0.102 0.000 1.119 397 T HN -0.041 nan 8.240 nan 0.000 0.462 398 F N 1.987 122.051 119.950 0.189 0.000 2.544 398 F HA 0.714 5.242 4.527 0.001 0.000 0.378 398 F C 0.906 176.825 175.800 0.198 0.000 1.112 398 F CA -0.430 57.724 58.000 0.257 0.000 1.115 398 F CB 0.792 39.960 39.000 0.280 0.000 1.436 398 F HN 0.819 nan 8.300 nan 0.000 0.496 399 A N 1.735 124.952 122.820 0.661 0.000 2.610 399 A HA -0.244 4.076 4.320 0.001 0.000 0.299 399 A C 0.159 177.909 177.584 0.275 0.000 1.487 399 A CA 0.775 53.023 52.037 0.351 0.000 0.743 399 A CB -2.365 16.787 19.000 0.254 0.000 1.070 399 A HN 0.644 nan 8.150 nan 0.000 0.439 400 M N -0.331 119.446 119.600 0.296 0.000 1.801 400 M HA 0.426 4.907 4.480 0.001 0.000 0.211 400 M C 1.473 177.939 176.300 0.277 0.000 1.304 400 M CA 1.152 56.607 55.300 0.259 0.000 0.912 400 M CB -0.024 32.729 32.600 0.255 0.000 1.257 400 M HN 0.590 nan 8.290 nan 0.000 0.458 401 H N -1.243 117.864 119.070 0.063 0.000 2.731 401 H HA -0.166 4.390 4.556 0.001 0.000 0.305 401 H C -0.360 174.983 175.328 0.026 0.000 1.132 401 H CA 0.428 56.494 56.048 0.031 0.000 1.148 401 H CB -1.166 28.601 29.762 0.008 0.000 1.379 401 H HN 0.535 nan 8.280 nan 0.000 0.398 402 S N -0.740 115.037 115.700 0.128 0.000 3.144 402 S HA 0.620 5.091 4.470 0.001 0.000 0.325 402 S C 0.213 174.849 174.600 0.061 0.000 1.161 402 S CA -0.486 57.769 58.200 0.091 0.000 0.920 402 S CB 1.301 64.567 63.200 0.111 0.000 1.340 402 S HN 0.260 nan 8.310 nan 0.000 0.681 403 I N 0.988 121.594 120.570 0.061 0.000 3.283 403 I HA 0.583 4.753 4.170 0.001 0.000 0.342 403 I C 0.115 176.255 176.117 0.039 0.000 1.510 403 I CA -0.183 61.139 61.300 0.036 0.000 1.006 403 I CB 0.106 38.126 38.000 0.033 0.000 1.596 403 I HN 0.428 nan 8.210 nan 0.000 0.509 404 R N 1.142 121.672 120.500 0.050 0.000 3.324 404 R HA 0.230 4.570 4.340 0.001 0.000 0.270 404 R C -1.546 174.801 176.300 0.077 0.000 0.893 404 R CA -0.857 55.273 56.100 0.051 0.000 0.794 404 R CB 0.451 30.783 30.300 0.053 0.000 1.510 404 R HN 0.188 nan 8.270 nan 0.000 0.493 405 E N 0.937 121.183 120.200 0.077 0.000 7.527 405 E HA -0.112 4.239 4.350 0.001 0.000 0.389 405 E C -1.905 174.765 176.600 0.117 0.000 0.568 405 E CA 0.891 57.348 56.400 0.095 0.000 1.067 405 E CB -0.217 29.549 29.700 0.110 0.000 0.942 405 E HN 0.857 nan 8.360 nan 0.000 0.262 406 L N 1.099 122.386 121.223 0.107 0.000 1.435 406 L HA 0.177 4.518 4.340 0.001 0.000 0.394 406 L C -0.633 176.313 176.870 0.128 0.000 1.004 406 L CA 2.685 57.597 54.840 0.121 0.000 1.225 406 L CB -0.761 41.389 42.059 0.151 0.000 0.571 406 L HN 1.844 nan 8.230 nan 0.000 0.324 407 A N 3.658 126.547 122.820 0.116 0.000 1.652 407 A HA 0.605 4.925 4.320 0.001 0.000 0.247 407 A C 0.188 177.836 177.584 0.107 0.000 0.963 407 A CA -0.280 51.827 52.037 0.116 0.000 0.787 407 A CB -0.831 18.236 19.000 0.111 0.000 0.749 407 A HN 2.089 nan 8.150 nan 0.000 0.327 408 G N 0.840 109.709 108.800 0.115 0.000 2.559 408 G HA2 0.445 4.405 3.960 0.001 0.000 0.235 408 G HA3 0.445 4.405 3.960 0.001 0.000 0.235 408 G C 0.778 175.744 174.900 0.109 0.000 1.266 408 G CA 0.634 45.808 45.100 0.123 0.000 0.847 408 G HN 1.730 nan 8.290 nan 0.000 0.583 409 S N 0.372 116.136 115.700 0.107 0.000 2.519 409 S HA 0.247 4.718 4.470 0.001 0.000 0.245 409 S C 0.691 175.295 174.600 0.007 0.000 1.152 409 S CA -0.344 57.886 58.200 0.049 0.000 1.175 409 S CB -0.384 62.836 63.200 0.033 0.000 0.829 409 S HN 0.757 nan 8.310 nan 0.000 0.472 410 H N -0.912 118.159 119.070 0.003 0.000 3.710 410 H HA 0.190 4.747 4.556 0.001 0.000 0.245 410 H C 0.867 176.091 175.328 -0.173 0.000 1.011 410 H CA 0.195 56.203 56.048 -0.067 0.000 1.098 410 H CB 0.400 30.194 29.762 0.054 0.000 1.406 410 H HN 0.388 nan 8.280 nan 0.000 0.657 411 D N 2.037 122.540 120.400 0.172 0.000 2.178 411 D HA -0.146 4.494 4.640 0.001 0.000 0.201 411 D C 2.081 178.416 176.300 0.058 0.000 0.980 411 D CA 1.272 55.405 54.000 0.222 0.000 0.842 411 D CB 0.044 40.946 40.800 0.169 0.000 0.948 411 D HN 0.340 nan 8.370 nan 0.000 0.472 412 L N -0.420 120.784 121.223 -0.031 0.000 2.201 412 L HA 0.125 4.465 4.340 0.001 0.000 0.212 412 L C 2.135 178.936 176.870 -0.115 0.000 1.105 412 L CA 1.608 56.397 54.840 -0.084 0.000 0.775 412 L CB -1.806 40.199 42.059 -0.091 0.000 0.913 412 L HN -0.001 nan 8.230 nan 0.000 0.440 413 A N 0.068 122.767 122.820 -0.200 0.000 2.066 413 A HA -0.124 4.196 4.320 0.001 0.000 0.218 413 A C 1.863 179.320 177.584 -0.211 0.000 1.157 413 A CA 1.039 52.940 52.037 -0.228 0.000 0.670 413 A CB -0.821 18.011 19.000 -0.280 0.000 0.804 413 A HN 0.655 nan 8.150 nan 0.000 0.453 414 H N -2.084 117.008 119.070 0.036 0.000 2.520 414 H HA 0.203 4.760 4.556 0.001 0.000 0.279 414 H C 1.731 177.058 175.328 -0.001 0.000 0.990 414 H CA 0.675 56.731 56.048 0.013 0.000 1.288 414 H CB 0.186 29.955 29.762 0.011 0.000 1.446 414 H HN 0.373 nan 8.280 nan 0.000 0.538 415 L N 1.312 122.582 121.223 0.079 0.000 2.240 415 L HA -0.063 4.277 4.340 0.001 0.000 0.211 415 L C 2.169 179.040 176.870 0.001 0.000 1.106 415 L CA 0.593 55.455 54.840 0.036 0.000 0.793 415 L CB -0.083 41.960 42.059 -0.025 0.000 0.927 415 L HN 0.278 nan 8.230 nan 0.000 0.446 416 V N -2.778 117.124 119.914 -0.019 0.000 2.358 416 V HA -0.138 3.983 4.120 0.001 0.000 0.246 416 V C 1.705 177.805 176.094 0.010 0.000 1.047 416 V CA 0.938 63.229 62.300 -0.016 0.000 1.035 416 V CB -0.915 30.891 31.823 -0.028 0.000 0.658 416 V HN 0.296 nan 8.190 nan 0.000 0.452 417 K N -0.583 119.827 120.400 0.017 0.000 2.140 417 K HA 0.380 4.700 4.320 0.001 0.000 0.237 417 K C 1.031 177.641 176.600 0.017 0.000 1.045 417 K CA 0.596 56.896 56.287 0.021 0.000 0.896 417 K CB 1.262 33.778 32.500 0.026 0.000 1.122 417 K HN 0.134 nan 8.250 nan 0.000 0.503 418 V N -0.804 119.104 119.914 -0.010 0.000 0.558 418 V HA -0.450 3.670 4.120 0.001 0.000 0.092 418 V C 1.684 177.807 176.094 0.048 0.000 2.022 418 V CA 2.303 64.568 62.300 -0.059 0.000 3.478 418 V CB -1.452 30.278 31.823 -0.155 0.000 0.770 418 V HN 0.779 nan 8.190 nan 0.000 0.801 419 L N 0.570 121.843 121.223 0.085 0.000 2.141 419 L HA 0.031 4.372 4.340 0.001 0.000 0.209 419 L C 2.457 179.281 176.870 -0.076 0.000 1.094 419 L CA 1.845 56.723 54.840 0.063 0.000 0.763 419 L CB -0.650 41.390 42.059 -0.032 0.000 0.908 419 L HN 0.649 nan 8.230 nan 0.000 0.437 420 G N -0.673 108.124 108.800 -0.004 0.000 2.421 420 G HA2 -0.146 3.814 3.960 0.001 0.000 0.217 420 G HA3 -0.146 3.814 3.960 0.001 0.000 0.217 420 G C 1.706 176.678 174.900 0.120 0.000 1.143 420 G CA 0.670 45.820 45.100 0.084 0.000 0.784 420 G HN 0.439 nan 8.290 nan 0.000 0.541 421 A N 0.311 123.181 122.820 0.084 0.000 2.016 421 A HA 0.215 4.536 4.320 0.001 0.000 0.217 421 A C 2.015 179.673 177.584 0.122 0.000 1.162 421 A CA 1.084 53.163 52.037 0.071 0.000 0.662 421 A CB -0.414 18.593 19.000 0.011 0.000 0.812 421 A HN 0.408 nan 8.150 nan 0.000 0.450 422 F N -0.739 119.225 119.950 0.023 0.000 2.234 422 F HA -0.096 4.431 4.527 0.001 0.000 0.299 422 F C 1.387 177.281 175.800 0.156 0.000 1.087 422 F CA 0.911 58.964 58.000 0.088 0.000 1.340 422 F CB -0.235 38.833 39.000 0.113 0.000 1.031 422 F HN 0.287 nan 8.300 nan 0.000 0.500 423 Y N 0.470 120.742 120.300 -0.046 0.000 2.584 423 Y HA 0.270 4.820 4.550 0.001 0.000 0.317 423 Y C 1.579 177.400 175.900 -0.131 0.000 1.208 423 Y CA -0.044 57.971 58.100 -0.141 0.000 1.299 423 Y CB -1.034 37.432 38.460 0.011 0.000 1.047 423 Y HN 0.254 nan 8.280 nan 0.000 0.506 424 A N -1.444 121.386 122.820 0.017 0.000 2.704 424 A HA 0.204 4.524 4.320 0.001 0.000 0.260 424 A C 0.768 178.343 177.584 -0.014 0.000 1.144 424 A CA 0.022 52.062 52.037 0.004 0.000 0.985 424 A CB -0.543 18.474 19.000 0.028 0.000 1.256 424 A HN 0.145 nan 8.150 nan 0.000 0.598 425 S N 0.631 116.309 115.700 -0.036 0.000 2.558 425 S HA 0.413 4.884 4.470 0.001 0.000 0.288 425 S C 0.428 175.046 174.600 0.031 0.000 1.318 425 S CA 0.281 58.496 58.200 0.026 0.000 1.056 425 S CB 0.648 63.906 63.200 0.096 0.000 0.853 425 S HN 0.328 nan 8.310 nan 0.000 0.505 426 S N 0.000 115.735 115.700 0.058 0.000 2.498 426 S HA 0.000 4.470 4.470 0.001 0.000 0.327 426 S CA 0.000 58.229 58.200 0.048 0.000 1.107 426 S CB 0.000 63.221 63.200 0.036 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517