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 3c8v_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTQLELLLE RIIDRVNVNL RHQKFDVGDY VRRQTPHLHY SKFYAFYGLS DATA SEQUENCE ADDPVHFHFK NSSLAGSYLL GRVNVLHSAL YKSDIRGDEL KRKGQHFVCD DATA SEQUENCE GKXIPLHDDE VITIKDSFLN KTLVHSNSHD PESPEEFTIR NTVAXPYANI DATA SEQUENCE HGSLTEGSFI GSFATVDLST IHNSVVRYFS YVQTGELVGK CVEPGQIWIK DATA SEQUENCE SGDELEFHYS FDKAILDKYI SQEAGSCPTG VLXEFVEVRQ EDFEEVFASX DATA SEQUENCE XXXXXXXSAS GASVSGYAVI KGDTVIGENV LVSQRAYLDN AWXGKGSNAQ DATA SEQUENCE ENCYIINSRL ERNCVTAHGG KIINAHLGDX IFTGFNSFLQ GSESSPLKIG DATA SEQUENCE DGCVVXPHTI IDLEEPLEIP AGHLVWGYIR NKADLAAHSI SFEEFAKVDG DATA SEQUENCE EVTXGRXTFR GKGGPFLDSF KKRIKRILSE NGXXXXXXXX XXXXXXXKNF DATA SEQUENCE TFNIIQPYQD GDPRGXYPTI LIQPNN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.866 174.900 -0.056 0.000 0.946 0 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 3 Q N -0.645 119.090 119.800 -0.109 0.000 2.170 3 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 3 Q C 1.800 177.780 176.000 -0.034 0.000 0.976 3 Q CA 1.310 57.075 55.803 -0.064 0.000 0.858 3 Q CB -0.209 28.487 28.738 -0.071 0.000 0.907 3 Q HN 0.523 nan 8.270 nan 0.000 0.433 4 L N 0.681 121.884 121.223 -0.034 0.000 2.162 4 L HA -0.045 4.295 4.340 0.000 0.000 0.205 4 L C 1.686 178.526 176.870 -0.050 0.000 1.086 4 L CA 1.681 56.503 54.840 -0.031 0.000 0.778 4 L CB -0.196 41.839 42.059 -0.040 0.000 0.928 4 L HN 0.066 nan 8.230 nan 0.000 0.446 5 E N -0.813 119.367 120.200 -0.032 0.000 2.153 5 E HA -0.224 4.126 4.350 0.000 0.000 0.194 5 E C 2.017 178.593 176.600 -0.040 0.000 0.988 5 E CA 1.179 57.560 56.400 -0.032 0.000 0.811 5 E CB -0.103 29.594 29.700 -0.005 0.000 0.746 5 E HN 0.341 nan 8.360 nan 0.000 0.466 6 L N 0.589 121.791 121.223 -0.035 0.000 2.131 6 L HA -0.066 4.274 4.340 0.000 0.000 0.206 6 L C 2.062 178.926 176.870 -0.010 0.000 1.087 6 L CA 0.990 55.815 54.840 -0.025 0.000 0.767 6 L CB -0.336 41.708 42.059 -0.025 0.000 0.917 6 L HN 0.129 nan 8.230 nan 0.000 0.441 7 L N -0.664 120.560 121.223 0.001 0.000 2.012 7 L HA -0.215 4.125 4.340 0.000 0.000 0.210 7 L C 2.274 179.159 176.870 0.025 0.000 1.073 7 L CA 1.935 56.794 54.840 0.033 0.000 0.748 7 L CB -0.686 41.406 42.059 0.054 0.000 0.891 7 L HN 0.267 nan 8.230 nan 0.000 0.431 8 L N -0.777 120.438 121.223 -0.012 0.000 2.083 8 L HA -0.165 4.175 4.340 0.000 0.000 0.209 8 L C 2.610 179.452 176.870 -0.047 0.000 1.083 8 L CA 1.083 55.893 54.840 -0.049 0.000 0.752 8 L CB -0.786 41.196 42.059 -0.128 0.000 0.899 8 L HN 0.312 nan 8.230 nan 0.000 0.433 9 E N 0.259 120.436 120.200 -0.039 0.000 2.150 9 E HA -0.152 4.198 4.350 0.000 0.000 0.193 9 E C 2.301 178.893 176.600 -0.014 0.000 0.985 9 E CA 0.919 57.299 56.400 -0.033 0.000 0.814 9 E CB -0.059 29.622 29.700 -0.031 0.000 0.752 9 E HN 0.456 nan 8.360 nan 0.000 0.466 10 R N 0.062 120.561 120.500 -0.002 0.000 2.115 10 R HA 0.064 4.404 4.340 0.000 0.000 0.226 10 R C 2.492 178.804 176.300 0.020 0.000 1.100 10 R CA 0.586 56.689 56.100 0.006 0.000 0.980 10 R CB -0.129 30.175 30.300 0.007 0.000 0.875 10 R HN 0.144 nan 8.270 nan 0.000 0.445 11 I N 0.569 121.162 120.570 0.039 0.000 2.142 11 I HA -0.294 3.876 4.170 0.000 0.000 0.240 11 I C 2.164 178.316 176.117 0.058 0.000 1.078 11 I CA 1.386 62.726 61.300 0.067 0.000 1.343 11 I CB -0.243 37.821 38.000 0.106 0.000 1.046 11 I HN 0.110 nan 8.210 nan 0.000 0.405 12 I N 0.801 121.390 120.570 0.032 0.000 2.145 12 I HA -0.369 3.801 4.170 0.000 0.000 0.244 12 I C 2.061 178.198 176.117 0.033 0.000 1.075 12 I CA 1.571 62.890 61.300 0.031 0.000 1.332 12 I CB -0.478 37.519 38.000 -0.005 0.000 1.033 12 I HN 0.286 nan 8.210 nan 0.000 0.410 13 D N 0.248 120.657 120.400 0.016 0.000 2.144 13 D HA -0.106 4.534 4.640 0.000 0.000 0.200 13 D C 2.358 178.666 176.300 0.013 0.000 0.978 13 D CA 0.952 54.957 54.000 0.008 0.000 0.833 13 D CB -0.207 40.592 40.800 -0.002 0.000 0.961 13 D HN 0.264 nan 8.370 nan 0.000 0.470 14 R N 0.373 120.885 120.500 0.021 0.000 2.092 14 R HA -0.024 4.316 4.340 0.000 0.000 0.231 14 R C 2.273 178.592 176.300 0.032 0.000 1.119 14 R CA 0.495 56.608 56.100 0.022 0.000 0.970 14 R CB -0.291 30.025 30.300 0.026 0.000 0.864 14 R HN 0.143 nan 8.270 nan 0.000 0.440 15 V N 1.620 121.567 119.914 0.054 0.000 2.379 15 V HA -0.186 3.934 4.120 0.000 0.000 0.245 15 V C 1.788 177.921 176.094 0.065 0.000 1.044 15 V CA 1.544 63.889 62.300 0.075 0.000 1.036 15 V CB -0.528 31.369 31.823 0.124 0.000 0.664 15 V HN 0.251 nan 8.190 nan 0.000 0.453 16 N N 0.873 119.608 118.700 0.059 0.000 2.120 16 N HA -0.149 4.591 4.740 0.000 0.000 0.188 16 N C 1.871 177.386 175.510 0.007 0.000 1.024 16 N CA 1.821 54.898 53.050 0.045 0.000 0.852 16 N CB -0.574 37.930 38.487 0.029 0.000 1.003 16 N HN 0.545 nan 8.380 nan 0.000 0.424 17 V N -1.239 118.671 119.914 -0.007 0.000 2.515 17 V HA -0.042 4.078 4.120 0.000 0.000 0.250 17 V C 1.773 177.834 176.094 -0.054 0.000 1.058 17 V CA 1.458 63.736 62.300 -0.036 0.000 1.064 17 V CB -0.442 31.365 31.823 -0.027 0.000 0.675 17 V HN 0.183 nan 8.190 nan 0.000 0.461 18 N N 0.643 119.325 118.700 -0.029 0.000 2.250 18 N HA 0.119 4.859 4.740 0.000 0.000 0.181 18 N C 1.623 177.106 175.510 -0.045 0.000 1.017 18 N CA 1.350 54.375 53.050 -0.042 0.000 0.866 18 N CB -0.059 38.405 38.487 -0.038 0.000 0.985 18 N HN 0.461 nan 8.380 nan 0.000 0.429 19 L N 1.967 123.183 121.223 -0.012 0.000 2.612 19 L HA 0.107 4.447 4.340 0.000 0.000 0.230 19 L C 2.160 179.038 176.870 0.012 0.000 1.140 19 L CA -0.025 54.828 54.840 0.021 0.000 0.896 19 L CB -0.045 42.063 42.059 0.082 0.000 1.065 19 L HN 0.164 nan 8.230 nan 0.000 0.447 20 R N -1.266 119.184 120.500 -0.083 0.000 2.193 20 R HA -0.174 4.166 4.340 0.000 0.000 0.229 20 R C 1.326 177.559 176.300 -0.112 0.000 1.110 20 R CA 1.169 57.192 56.100 -0.129 0.000 0.988 20 R CB -0.496 29.670 30.300 -0.224 0.000 0.871 20 R HN 0.412 nan 8.270 nan 0.000 0.458 21 H N 0.379 119.473 119.070 0.041 0.000 2.551 21 H HA 0.126 4.682 4.556 0.000 0.000 0.266 21 H C 0.986 176.343 175.328 0.049 0.000 0.977 21 H CA 0.522 56.594 56.048 0.040 0.000 1.163 21 H CB 0.498 30.282 29.762 0.036 0.000 1.381 21 H HN 0.332 nan 8.280 nan 0.000 0.581 22 Q N 0.371 120.261 119.800 0.151 0.000 2.219 22 Q HA 0.054 4.394 4.340 0.000 0.000 0.209 22 Q C 0.213 176.306 176.000 0.155 0.000 0.854 22 Q CA -0.260 55.625 55.803 0.137 0.000 0.960 22 Q CB 0.626 29.432 28.738 0.113 0.000 1.116 22 Q HN 0.105 nan 8.270 nan 0.000 0.500 23 K N 0.726 121.197 120.400 0.118 0.000 3.356 23 K HA -0.206 4.114 4.320 0.000 0.000 0.270 23 K C -0.869 175.800 176.600 0.116 0.000 0.901 23 K CA 0.363 56.702 56.287 0.086 0.000 0.688 23 K CB -1.550 30.988 32.500 0.064 0.000 1.460 23 K HN 0.127 nan 8.250 nan 0.000 0.458 24 F N 0.689 120.626 119.950 -0.021 0.000 2.460 24 F HA 0.296 4.823 4.527 0.000 0.000 0.341 24 F C -0.314 175.456 175.800 -0.051 0.000 1.130 24 F CA -1.392 56.578 58.000 -0.049 0.000 0.962 24 F CB 1.171 40.120 39.000 -0.084 0.000 1.171 24 F HN 0.009 nan 8.300 nan 0.000 0.436 25 D N 4.837 125.034 120.400 -0.339 0.000 2.329 25 D HA 0.191 4.831 4.640 0.000 0.000 0.232 25 D C 0.796 176.994 176.300 -0.171 0.000 1.088 25 D CA -0.241 53.654 54.000 -0.174 0.000 0.835 25 D CB 1.707 42.414 40.800 -0.155 0.000 1.078 25 D HN 0.402 nan 8.370 nan 0.000 0.495 26 V N 2.423 122.369 119.914 0.053 0.000 3.461 26 V HA 0.208 4.328 4.120 0.000 0.000 0.267 26 V C 1.924 178.147 176.094 0.215 0.000 1.186 26 V CA 1.181 63.606 62.300 0.210 0.000 1.154 26 V CB -0.383 31.618 31.823 0.296 0.000 0.802 26 V HN 0.492 nan 8.190 nan 0.000 0.474 27 G N 0.781 109.623 108.800 0.071 0.000 2.476 27 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 27 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 27 G C 1.148 176.040 174.900 -0.013 0.000 1.164 27 G CA 1.303 46.409 45.100 0.009 0.000 0.768 27 G HN 0.559 nan 8.290 nan 0.000 0.560 28 D N -1.075 119.300 120.400 -0.042 0.000 2.349 28 D HA 0.084 4.724 4.640 0.000 0.000 0.215 28 D C 1.538 177.747 176.300 -0.153 0.000 1.016 28 D CA 0.082 54.002 54.000 -0.132 0.000 0.870 28 D CB 0.026 40.702 40.800 -0.206 0.000 0.917 28 D HN 0.457 nan 8.370 nan 0.000 0.524 29 Y N -0.250 120.060 120.300 0.017 0.000 2.475 29 Y HA -0.021 4.529 4.550 0.000 0.000 0.289 29 Y C 2.206 178.143 175.900 0.062 0.000 1.121 29 Y CA 0.343 58.521 58.100 0.130 0.000 1.257 29 Y CB 0.326 38.986 38.460 0.333 0.000 1.026 29 Y HN -0.149 nan 8.280 nan 0.000 0.555 30 V N -0.979 118.951 119.914 0.026 0.000 2.806 30 V HA 0.060 4.180 4.120 0.000 0.000 0.239 30 V C 1.030 176.882 176.094 -0.404 0.000 1.113 30 V CA 0.031 62.080 62.300 -0.419 0.000 1.137 30 V CB -0.101 31.440 31.823 -0.470 0.000 0.865 30 V HN 0.013 nan 8.190 nan 0.000 0.482 31 R N 2.035 122.405 120.500 -0.218 0.000 2.537 31 R HA 0.313 4.653 4.340 0.000 0.000 0.280 31 R C 0.205 176.433 176.300 -0.120 0.000 1.058 31 R CA 0.159 56.162 56.100 -0.163 0.000 1.057 31 R CB 0.438 30.670 30.300 -0.113 0.000 0.973 31 R HN 0.622 nan 8.270 nan 0.000 0.438 32 R N 1.435 121.870 120.500 -0.108 0.000 3.006 32 R HA 0.261 4.601 4.340 0.000 0.000 0.261 32 R C -1.245 175.011 176.300 -0.074 0.000 1.113 32 R CA -1.045 55.004 56.100 -0.086 0.000 0.973 32 R CB 0.613 30.862 30.300 -0.085 0.000 1.341 32 R HN 0.312 nan 8.270 nan 0.000 0.437 33 Q N 1.772 121.528 119.800 -0.074 0.000 2.288 33 Q HA 0.127 4.467 4.340 0.000 0.000 0.258 33 Q C -0.502 175.449 176.000 -0.083 0.000 0.957 33 Q CA 1.057 56.821 55.803 -0.065 0.000 0.919 33 Q CB 1.351 30.052 28.738 -0.062 0.000 1.185 33 Q HN 0.823 nan 8.270 nan 0.000 0.408 34 T N 0.867 115.369 114.554 -0.088 0.000 2.975 34 T HA -0.124 4.226 4.350 0.000 0.000 0.447 34 T C -1.752 172.742 174.700 -0.342 0.000 0.775 34 T CA 0.165 62.104 62.100 -0.268 0.000 2.468 34 T CB -0.813 67.865 68.868 -0.317 0.000 1.556 34 T HN 0.475 nan 8.240 nan 0.000 0.508 35 P HA -0.138 nan 4.420 nan 0.000 0.225 35 P C 1.778 179.018 177.300 -0.100 0.000 1.156 35 P CA 1.581 64.611 63.100 -0.117 0.000 0.787 35 P CB -0.193 31.304 31.700 -0.338 0.000 0.802 36 H N -0.218 118.831 119.070 -0.035 0.000 2.422 36 H HA -0.014 4.542 4.556 0.000 0.000 0.298 36 H C 1.813 177.204 175.328 0.105 0.000 1.098 36 H CA 0.783 56.840 56.048 0.014 0.000 1.315 36 H CB -1.181 28.575 29.762 -0.010 0.000 1.382 36 H HN 0.171 nan 8.280 nan 0.000 0.523 37 L N -0.030 121.039 121.223 -0.257 0.000 2.162 37 L HA -0.063 4.277 4.340 0.000 0.000 0.205 37 L C 2.744 179.679 176.870 0.108 0.000 1.086 37 L CA 1.051 55.851 54.840 -0.068 0.000 0.778 37 L CB -0.456 41.505 42.059 -0.162 0.000 0.928 37 L HN 0.296 nan 8.230 nan 0.000 0.446 38 H N -0.732 118.405 119.070 0.113 0.000 2.395 38 H HA -0.139 4.417 4.556 0.000 0.000 0.299 38 H C 1.881 177.515 175.328 0.509 0.000 1.070 38 H CA 1.680 57.894 56.048 0.277 0.000 1.356 38 H CB 0.100 30.033 29.762 0.285 0.000 1.401 38 H HN 0.151 nan 8.280 nan 0.000 0.524 39 Y N 0.061 120.477 120.300 0.192 0.000 2.420 39 Y HA -0.001 4.549 4.550 0.000 0.000 0.292 39 Y C 2.687 178.737 175.900 0.250 0.000 1.119 39 Y CA 1.062 59.327 58.100 0.275 0.000 1.229 39 Y CB -0.280 38.322 38.460 0.237 0.000 1.026 39 Y HN 0.355 nan 8.280 nan 0.000 0.554 40 S N -0.869 114.993 115.700 0.270 0.000 2.607 40 S HA -0.022 4.448 4.470 0.000 0.000 0.224 40 S C 1.493 176.092 174.600 -0.002 0.000 0.969 40 S CA 0.204 58.478 58.200 0.124 0.000 0.927 40 S CB -0.228 63.029 63.200 0.096 0.000 0.772 40 S HN 0.335 nan 8.310 nan 0.000 0.533 41 K N -0.083 120.269 120.400 -0.081 0.000 2.418 41 K HA 0.236 4.556 4.320 0.000 0.000 0.195 41 K C -0.721 175.476 176.600 -0.672 0.000 1.035 41 K CA 0.352 56.383 56.287 -0.428 0.000 1.003 41 K CB 0.093 32.190 32.500 -0.671 0.000 0.793 41 K HN 0.403 nan 8.250 nan 0.000 0.494 42 F N -0.324 119.519 119.950 -0.178 0.000 2.492 42 F HA 0.313 4.840 4.527 0.000 0.000 0.327 42 F C 0.211 175.929 175.800 -0.136 0.000 1.079 42 F CA -1.339 56.531 58.000 -0.218 0.000 0.967 42 F CB 0.753 39.645 39.000 -0.180 0.000 1.169 42 F HN -0.195 nan 8.300 nan 0.000 0.472 43 Y N 0.839 121.146 120.300 0.012 0.000 2.392 43 Y HA 0.725 5.275 4.550 0.000 0.000 0.323 43 Y C 0.377 176.072 175.900 -0.341 0.000 1.291 43 Y CA -1.751 56.222 58.100 -0.211 0.000 1.345 43 Y CB 0.566 38.735 38.460 -0.485 0.000 1.320 43 Y HN 0.631 nan 8.280 nan 0.000 0.518 44 A N 0.515 123.132 122.820 -0.339 0.000 2.435 44 A HA 0.888 5.208 4.320 0.000 0.000 0.296 44 A C -1.931 175.043 177.584 -1.015 0.000 1.147 44 A CA -0.643 51.011 52.037 -0.638 0.000 0.775 44 A CB 0.943 19.630 19.000 -0.523 0.000 1.340 44 A HN 0.514 nan 8.150 nan 0.000 0.427 45 F N 0.085 119.739 119.950 -0.493 0.000 2.547 45 F HA 0.549 5.076 4.527 0.000 0.000 0.316 45 F C -0.611 175.069 175.800 -0.200 0.000 1.121 45 F CA -0.400 57.342 58.000 -0.431 0.000 0.911 45 F CB 1.984 40.499 39.000 -0.809 0.000 1.179 45 F HN 0.626 nan 8.300 nan 0.000 0.443 46 Y N 0.191 120.516 120.300 0.042 0.000 2.409 46 Y HA 0.870 5.420 4.550 0.000 0.000 0.343 46 Y C -0.081 175.896 175.900 0.128 0.000 0.973 46 Y CA -1.952 56.081 58.100 -0.111 0.000 1.064 46 Y CB 1.164 39.224 38.460 -0.666 0.000 1.207 46 Y HN 0.750 nan 8.280 nan 0.000 0.452 47 G N 3.571 112.474 108.800 0.172 0.000 2.406 47 G HA2 0.417 4.377 3.960 0.000 0.000 0.251 47 G HA3 0.417 4.377 3.960 0.000 0.000 0.251 47 G C -1.652 173.286 174.900 0.064 0.000 1.271 47 G CA -0.441 44.477 45.100 -0.303 0.000 0.859 47 G HN 0.724 nan 8.290 nan 0.000 0.540 48 L N 1.966 123.177 121.223 -0.021 0.000 2.381 48 L HA 0.685 5.025 4.340 0.000 0.000 0.274 48 L C -0.097 176.856 176.870 0.138 0.000 0.988 48 L CA -0.467 54.458 54.840 0.142 0.000 0.824 48 L CB 2.285 44.449 42.059 0.174 0.000 1.263 48 L HN 0.505 nan 8.230 nan 0.000 0.410 49 S N 2.852 118.632 115.700 0.133 0.000 2.521 49 S HA 0.721 5.191 4.470 0.000 0.000 0.295 49 S C 0.854 175.515 174.600 0.101 0.000 1.098 49 S CA 0.026 58.315 58.200 0.148 0.000 0.999 49 S CB 1.741 65.040 63.200 0.166 0.000 1.034 49 S HN 0.846 nan 8.310 nan 0.000 0.483 50 A N 3.107 125.981 122.820 0.090 0.000 2.067 50 A HA 0.052 4.372 4.320 0.000 0.000 0.219 50 A C 1.232 178.848 177.584 0.053 0.000 1.158 50 A CA 1.353 53.428 52.037 0.063 0.000 0.661 50 A CB -0.245 18.787 19.000 0.052 0.000 0.801 50 A HN 0.826 nan 8.150 nan 0.000 0.452 51 D N -1.234 119.204 120.400 0.063 0.000 2.449 51 D HA 0.118 4.758 4.640 0.000 0.000 0.210 51 D C -0.677 175.652 176.300 0.049 0.000 1.094 51 D CA 0.237 54.268 54.000 0.051 0.000 0.846 51 D CB 0.420 41.252 40.800 0.054 0.000 1.003 51 D HN 0.328 nan 8.370 nan 0.000 0.504 52 D N 0.745 121.178 120.400 0.054 0.000 2.620 52 D HA 0.281 4.922 4.640 0.000 0.000 0.252 52 D C -2.659 173.652 176.300 0.018 0.000 1.207 52 D CA -1.964 52.058 54.000 0.037 0.000 0.884 52 D CB 2.087 42.915 40.800 0.047 0.000 1.262 52 D HN -0.296 nan 8.370 nan 0.000 0.552 53 P HA -0.008 nan 4.420 nan 0.000 0.263 53 P C -0.399 176.875 177.300 -0.044 0.000 1.195 53 P CA -0.254 62.840 63.100 -0.011 0.000 0.762 53 P CB 0.724 32.415 31.700 -0.014 0.000 0.799 54 V N 4.875 124.761 119.914 -0.047 0.000 2.637 54 V HA 0.138 4.258 4.120 0.000 0.000 0.296 54 V C -0.341 175.648 176.094 -0.176 0.000 1.046 54 V CA 0.274 62.494 62.300 -0.133 0.000 1.066 54 V CB 0.073 31.880 31.823 -0.026 0.000 0.968 54 V HN 0.650 nan 8.190 nan 0.000 0.483 55 H N 5.631 124.384 119.070 -0.529 0.000 3.096 55 H HA 0.600 5.156 4.556 0.000 0.000 0.335 55 H C -1.829 172.992 175.328 -0.845 0.000 0.990 55 H CA -0.574 55.176 56.048 -0.497 0.000 1.393 55 H CB 1.106 30.684 29.762 -0.307 0.000 1.742 55 H HN 0.532 nan 8.280 nan 0.000 0.501 56 F N 3.728 123.174 119.950 -0.840 0.000 2.561 56 F HA 0.303 4.830 4.527 0.000 0.000 0.313 56 F C -0.703 174.465 175.800 -1.054 0.000 1.126 56 F CA -0.709 56.716 58.000 -0.957 0.000 0.918 56 F CB 1.756 40.148 39.000 -1.014 0.000 1.199 56 F HN 0.627 nan 8.300 nan 0.000 0.444 57 H N 3.694 122.276 119.070 -0.813 0.000 2.860 57 H HA 0.546 5.102 4.556 0.000 0.000 0.312 57 H C -1.822 173.318 175.328 -0.314 0.000 0.995 57 H CA -1.486 54.252 56.048 -0.518 0.000 1.311 57 H CB 0.421 30.047 29.762 -0.226 0.000 1.478 57 H HN 0.277 nan 8.280 nan 0.000 0.508 58 F N 4.163 123.978 119.950 -0.225 0.000 2.375 58 F HA 0.386 4.913 4.527 0.000 0.000 0.361 58 F C 0.250 175.858 175.800 -0.320 0.000 1.117 58 F CA -0.889 56.956 58.000 -0.259 0.000 1.037 58 F CB 1.161 40.057 39.000 -0.175 0.000 1.192 58 F HN 0.349 nan 8.300 nan 0.000 0.452 59 K N 2.823 123.090 120.400 -0.223 0.000 2.545 59 K HA 0.319 4.639 4.320 0.000 0.000 0.252 59 K C -0.235 176.202 176.600 -0.271 0.000 0.948 59 K CA -0.517 55.605 56.287 -0.275 0.000 0.827 59 K CB 0.758 32.982 32.500 -0.461 0.000 1.128 59 K HN 0.620 nan 8.250 nan 0.000 0.429 60 N N 1.715 120.337 118.700 -0.129 0.000 2.738 60 N HA -0.160 4.580 4.740 0.000 0.000 0.249 60 N C -1.747 173.746 175.510 -0.028 0.000 1.047 60 N CA 1.252 54.251 53.050 -0.085 0.000 0.707 60 N CB -0.546 37.825 38.487 -0.193 0.000 0.937 60 N HN 0.532 nan 8.380 nan 0.000 0.545 61 S N -1.215 114.503 115.700 0.029 0.000 2.667 61 S HA 0.712 5.182 4.470 0.000 0.000 0.292 61 S C -0.657 174.026 174.600 0.139 0.000 1.126 61 S CA -0.690 57.541 58.200 0.052 0.000 0.881 61 S CB 2.146 65.331 63.200 -0.026 0.000 1.132 61 S HN 0.184 nan 8.310 nan 0.000 0.492 62 S N 0.053 115.838 115.700 0.142 0.000 2.532 62 S HA 0.699 5.169 4.470 0.000 0.000 0.301 62 S C -0.284 174.313 174.600 -0.006 0.000 1.083 62 S CA -0.690 57.660 58.200 0.250 0.000 1.025 62 S CB 0.391 63.830 63.200 0.397 0.000 1.056 62 S HN 0.634 nan 8.310 nan 0.000 0.494 63 L N 2.597 123.695 121.223 -0.210 0.000 3.217 63 L HA 0.435 4.775 4.340 0.000 0.000 0.288 63 L C 0.843 177.525 176.870 -0.314 0.000 1.202 63 L CA -0.455 54.087 54.840 -0.496 0.000 1.027 63 L CB -0.053 41.329 42.059 -1.127 0.000 1.427 63 L HN 0.754 nan 8.230 nan 0.000 0.600 64 A N 1.201 124.000 122.820 -0.035 0.000 2.538 64 A HA 0.176 4.496 4.320 0.000 0.000 0.280 64 A C 1.590 178.914 177.584 -0.432 0.000 0.987 64 A CA 1.276 53.252 52.037 -0.102 0.000 0.992 64 A CB -0.856 18.026 19.000 -0.198 0.000 0.841 64 A HN 0.850 nan 8.150 nan 0.000 0.478 65 G N 2.180 110.796 108.800 -0.308 0.000 2.162 65 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 65 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 65 G C 0.424 175.155 174.900 -0.282 0.000 0.976 65 G CA 0.532 45.428 45.100 -0.340 0.000 0.655 65 G HN 1.401 nan 8.290 nan 0.000 0.533 66 S N -0.586 114.919 115.700 -0.325 0.000 2.610 66 S HA 0.712 5.182 4.470 0.000 0.000 0.273 66 S C -0.601 173.831 174.600 -0.280 0.000 1.274 66 S CA -0.275 57.773 58.200 -0.253 0.000 1.023 66 S CB 1.065 64.084 63.200 -0.301 0.000 0.962 66 S HN 0.299 nan 8.310 nan 0.000 0.523 67 Y N 1.070 121.253 120.300 -0.195 0.000 2.341 67 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 67 Y C -0.658 175.191 175.900 -0.085 0.000 0.965 67 Y CA -0.831 57.155 58.100 -0.191 0.000 1.108 67 Y CB 0.983 39.178 38.460 -0.441 0.000 1.180 67 Y HN 0.356 nan 8.280 nan 0.000 0.458 68 L N 4.758 126.063 121.223 0.138 0.000 2.386 68 L HA 0.660 5.000 4.340 0.000 0.000 0.271 68 L C -1.120 175.964 176.870 0.357 0.000 0.993 68 L CA -0.489 54.468 54.840 0.195 0.000 0.819 68 L CB 2.212 44.349 42.059 0.129 0.000 1.294 68 L HN 0.554 nan 8.230 nan 0.000 0.414 69 L N 2.207 123.633 121.223 0.340 0.000 2.408 69 L HA 0.955 5.295 4.340 0.000 0.000 0.268 69 L C 0.381 177.377 176.870 0.211 0.000 0.986 69 L CA 0.294 55.276 54.840 0.237 0.000 0.820 69 L CB 1.725 43.808 42.059 0.040 0.000 1.303 69 L HN 0.786 nan 8.230 nan 0.000 0.411 70 G N 3.749 112.615 108.800 0.110 0.000 2.578 70 G HA2 -0.164 3.796 3.960 0.000 0.000 0.232 70 G HA3 -0.164 3.796 3.960 0.000 0.000 0.232 70 G C -0.736 174.025 174.900 -0.231 0.000 1.176 70 G CA -0.462 44.625 45.100 -0.022 0.000 0.968 70 G HN 0.632 nan 8.290 nan 0.000 0.583 71 R N -0.211 120.218 120.500 -0.118 0.000 2.337 71 R HA 0.623 4.963 4.340 0.000 0.000 0.319 71 R C -1.054 175.264 176.300 0.030 0.000 0.954 71 R CA -0.497 55.527 56.100 -0.128 0.000 0.840 71 R CB 2.071 32.336 30.300 -0.060 0.000 1.164 71 R HN 0.514 nan 8.270 nan 0.000 0.472 72 V N 3.109 123.069 119.914 0.076 0.000 2.668 72 V HA 0.304 4.424 4.120 0.000 0.000 0.304 72 V C -0.871 175.353 176.094 0.217 0.000 1.071 72 V CA -1.180 61.245 62.300 0.209 0.000 0.894 72 V CB 2.251 34.281 31.823 0.345 0.000 1.008 72 V HN 0.703 nan 8.190 nan 0.000 0.425 73 N N 2.718 121.536 118.700 0.195 0.000 2.400 73 N HA 0.635 5.375 4.740 0.000 0.000 0.288 73 N C -0.946 174.652 175.510 0.147 0.000 1.024 73 N CA -0.321 52.833 53.050 0.173 0.000 0.894 73 N CB 2.515 41.120 38.487 0.197 0.000 1.173 73 N HN 0.429 nan 8.380 nan 0.000 0.487 74 V N 3.528 123.537 119.914 0.158 0.000 2.376 74 V HA 0.445 4.565 4.120 0.000 0.000 0.287 74 V C -0.264 175.830 176.094 -0.000 0.000 1.015 74 V CA -0.644 61.719 62.300 0.105 0.000 0.834 74 V CB 1.239 33.135 31.823 0.122 0.000 1.001 74 V HN 0.423 nan 8.190 nan 0.000 0.428 75 L N 4.885 126.105 121.223 -0.005 0.000 2.372 75 L HA 0.638 4.978 4.340 0.000 0.000 0.274 75 L C 0.195 177.082 176.870 0.029 0.000 0.988 75 L CA -0.832 53.962 54.840 -0.077 0.000 0.833 75 L CB 1.266 43.348 42.059 0.037 0.000 1.236 75 L HN 0.719 nan 8.230 nan 0.000 0.410 76 H N 0.507 119.596 119.070 0.032 0.000 2.692 76 H HA -0.140 4.417 4.556 0.000 0.000 0.316 76 H C -0.338 175.025 175.328 0.058 0.000 1.176 76 H CA 0.664 56.739 56.048 0.045 0.000 1.142 76 H CB -0.993 28.794 29.762 0.042 0.000 1.475 76 H HN 0.638 nan 8.280 nan 0.000 0.423 77 S N -0.810 114.957 115.700 0.113 0.000 2.661 77 S HA 0.844 5.314 4.470 0.000 0.000 0.285 77 S C -0.334 174.336 174.600 0.117 0.000 1.138 77 S CA -0.238 58.032 58.200 0.118 0.000 0.855 77 S CB 2.873 66.119 63.200 0.077 0.000 1.136 77 S HN 0.568 nan 8.310 nan 0.000 0.484 78 A N 1.908 124.830 122.820 0.169 0.000 2.375 78 A HA 0.714 5.034 4.320 0.000 0.000 0.291 78 A C -1.260 176.389 177.584 0.109 0.000 1.160 78 A CA -0.531 51.649 52.037 0.237 0.000 0.747 78 A CB 0.206 19.469 19.000 0.438 0.000 1.170 78 A HN 0.668 nan 8.150 nan 0.000 0.458 79 L N 2.681 123.907 121.223 0.005 0.000 2.298 79 L HA 0.427 4.767 4.340 0.000 0.000 0.284 79 L C -1.005 175.791 176.870 -0.122 0.000 1.013 79 L CA -0.664 54.091 54.840 -0.142 0.000 0.824 79 L CB 1.309 43.249 42.059 -0.197 0.000 1.221 79 L HN 0.765 nan 8.230 nan 0.000 0.418 80 Y N 4.209 124.301 120.300 -0.346 0.000 2.345 80 Y HA 0.245 4.795 4.550 0.000 0.000 0.331 80 Y C 0.531 176.195 175.900 -0.394 0.000 0.959 80 Y CA -1.026 56.825 58.100 -0.415 0.000 1.204 80 Y CB 0.844 39.078 38.460 -0.377 0.000 1.135 80 Y HN 0.576 nan 8.280 nan 0.000 0.477 81 K N 2.509 122.402 120.400 -0.844 0.000 2.975 81 K HA -0.201 4.119 4.320 0.000 0.000 0.257 81 K C -0.174 176.183 176.600 -0.406 0.000 1.005 81 K CA 1.033 56.917 56.287 -0.672 0.000 0.738 81 K CB -1.379 30.585 32.500 -0.894 0.000 1.236 81 K HN 0.581 nan 8.250 nan 0.000 0.483 82 S N -0.019 115.486 115.700 -0.326 0.000 2.693 82 S HA 0.196 4.666 4.470 0.000 0.000 0.276 82 S C -0.325 174.176 174.600 -0.165 0.000 1.192 82 S CA -0.755 57.297 58.200 -0.248 0.000 0.994 82 S CB 1.722 64.781 63.200 -0.235 0.000 1.012 82 S HN 0.262 nan 8.310 nan 0.000 0.550 83 D N 1.065 121.378 120.400 -0.145 0.000 2.473 83 D HA 0.426 5.066 4.640 0.000 0.000 0.253 83 D C -1.226 175.029 176.300 -0.075 0.000 1.233 83 D CA -0.534 53.408 54.000 -0.096 0.000 0.908 83 D CB 0.613 41.328 40.800 -0.142 0.000 1.170 83 D HN 0.359 nan 8.370 nan 0.000 0.558 84 I N 3.380 123.933 120.570 -0.027 0.000 2.330 84 I HA 0.419 4.589 4.170 0.000 0.000 0.286 84 I C 0.751 176.902 176.117 0.057 0.000 1.025 84 I CA -0.523 60.773 61.300 -0.007 0.000 1.197 84 I CB 0.765 38.765 38.000 0.000 0.000 1.358 84 I HN 0.392 nan 8.210 nan 0.000 0.467 85 R N 3.971 124.503 120.500 0.054 0.000 2.332 85 R HA 0.416 4.756 4.340 0.000 0.000 0.306 85 R C 0.782 177.221 176.300 0.232 0.000 1.117 85 R CA -0.226 55.938 56.100 0.106 0.000 1.108 85 R CB 1.290 31.554 30.300 -0.059 0.000 1.126 85 R HN 0.817 nan 8.270 nan 0.000 0.548 86 G N 1.842 110.752 108.800 0.182 0.000 3.678 86 G HA2 -0.075 3.885 3.960 0.000 0.000 0.287 86 G HA3 -0.075 3.885 3.960 0.000 0.000 0.287 86 G C 0.563 175.559 174.900 0.159 0.000 1.280 86 G CA -0.374 44.831 45.100 0.176 0.000 1.118 86 G HN 0.574 nan 8.290 nan 0.000 0.563 87 D N -0.606 119.919 120.400 0.208 0.000 2.347 87 D HA -0.066 4.574 4.640 0.000 0.000 0.215 87 D C 1.308 177.704 176.300 0.160 0.000 0.976 87 D CA 0.490 54.603 54.000 0.187 0.000 0.884 87 D CB 0.112 41.059 40.800 0.244 0.000 0.915 87 D HN 0.431 nan 8.370 nan 0.000 0.526 88 E N -0.216 120.074 120.200 0.150 0.000 2.501 88 E HA 0.218 4.568 4.350 0.000 0.000 0.200 88 E C 0.050 176.683 176.600 0.055 0.000 1.016 88 E CA -0.328 56.118 56.400 0.077 0.000 0.921 88 E CB 0.623 30.330 29.700 0.011 0.000 1.034 88 E HN 0.288 nan 8.360 nan 0.000 0.468 89 L N 1.963 123.234 121.223 0.081 0.000 2.416 89 L HA 0.157 4.497 4.340 0.000 0.000 0.272 89 L C 0.643 177.530 176.870 0.027 0.000 1.161 89 L CA 0.068 54.948 54.840 0.067 0.000 0.845 89 L CB 0.472 42.582 42.059 0.085 0.000 1.119 89 L HN -0.101 nan 8.230 nan 0.000 0.464 90 K N 2.852 123.256 120.400 0.006 0.000 2.120 90 K HA 0.402 4.722 4.320 0.000 0.000 0.245 90 K C -0.334 176.260 176.600 -0.010 0.000 1.024 90 K CA -0.495 55.786 56.287 -0.010 0.000 0.906 90 K CB 0.717 33.202 32.500 -0.026 0.000 1.051 90 K HN 0.501 nan 8.250 nan 0.000 0.491 91 R N 0.897 121.387 120.500 -0.017 0.000 2.832 91 R HA 0.194 4.534 4.340 0.000 0.000 0.271 91 R C -0.532 175.747 176.300 -0.036 0.000 0.996 91 R CA -1.007 55.079 56.100 -0.022 0.000 0.977 91 R CB 1.463 31.755 30.300 -0.013 0.000 1.168 91 R HN 0.442 nan 8.270 nan 0.000 0.482 92 K N 0.754 121.131 120.400 -0.039 0.000 2.530 92 K HA -0.115 4.205 4.320 0.000 0.000 0.280 92 K C 0.579 177.147 176.600 -0.052 0.000 1.004 92 K CA 1.679 57.938 56.287 -0.047 0.000 1.071 92 K CB 0.185 32.666 32.500 -0.032 0.000 0.876 92 K HN 0.831 nan 8.250 nan 0.000 0.487 93 G N 2.593 111.337 108.800 -0.093 0.000 2.225 93 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 93 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 93 G C 0.038 174.867 174.900 -0.119 0.000 0.988 93 G CA 0.267 45.307 45.100 -0.100 0.000 0.625 93 G HN 0.671 nan 8.290 nan 0.000 0.527 94 Q N -0.080 119.665 119.800 -0.093 0.000 2.443 94 Q HA 0.547 4.887 4.340 0.000 0.000 0.232 94 Q C -0.341 175.550 176.000 -0.181 0.000 1.026 94 Q CA -0.066 55.719 55.803 -0.031 0.000 0.924 94 Q CB 0.459 29.192 28.738 -0.009 0.000 1.256 94 Q HN 0.621 nan 8.270 nan 0.000 0.519 95 H N -0.218 118.843 119.070 -0.016 0.000 2.495 95 H HA 0.292 4.848 4.556 0.000 0.000 0.348 95 H C -1.491 173.845 175.328 0.013 0.000 1.113 95 H CA -0.554 55.496 56.048 0.004 0.000 1.195 95 H CB 0.832 30.590 29.762 -0.005 0.000 1.521 95 H HN 0.426 nan 8.280 nan 0.000 0.509 96 F N 3.950 123.888 119.950 -0.020 0.000 2.411 96 F HA 0.407 4.934 4.527 0.000 0.000 0.355 96 F C -0.807 174.986 175.800 -0.012 0.000 1.117 96 F CA -0.643 57.325 58.000 -0.054 0.000 1.139 96 F CB 0.407 39.349 39.000 -0.096 0.000 1.120 96 F HN 0.231 nan 8.300 nan 0.000 0.493 97 V N 6.131 126.004 119.914 -0.069 0.000 2.459 97 V HA 0.450 4.570 4.120 0.000 0.000 0.295 97 V C -0.691 175.408 176.094 0.009 0.000 1.029 97 V CA -0.761 61.543 62.300 0.007 0.000 0.874 97 V CB 1.348 33.137 31.823 -0.056 0.000 0.985 97 V HN 0.913 nan 8.190 nan 0.000 0.438 98 C N 3.997 123.358 119.300 0.103 0.000 2.705 98 C HA 0.435 4.895 4.460 0.000 0.000 0.369 98 C C -0.411 174.620 174.990 0.069 0.000 1.069 98 C CA -0.754 58.335 59.018 0.118 0.000 1.260 98 C CB 0.087 27.976 27.740 0.248 0.000 1.764 98 C HN 1.056 nan 8.230 nan 0.000 0.469 99 D N 4.013 124.437 120.400 0.040 0.000 2.720 99 D HA -0.130 4.510 4.640 0.000 0.000 0.229 99 D C 1.239 177.552 176.300 0.021 0.000 1.198 99 D CA 2.435 56.450 54.000 0.025 0.000 0.639 99 D CB -1.077 39.739 40.800 0.026 0.000 1.003 99 D HN 1.726 nan 8.370 nan 0.000 0.411 100 G N -1.255 107.555 108.800 0.015 0.000 2.179 100 G HA2 -0.364 3.596 3.960 0.000 0.000 0.260 100 G HA3 -0.364 3.596 3.960 0.000 0.000 0.260 100 G C 0.513 175.421 174.900 0.012 0.000 0.977 100 G CA 0.733 45.837 45.100 0.007 0.000 0.641 100 G HN 0.544 nan 8.290 nan 0.000 0.533 104 P HA 0.265 nan 4.420 nan 0.000 0.276 104 P C -0.258 176.792 177.300 -0.416 0.000 1.235 104 P CA -0.416 62.329 63.100 -0.592 0.000 0.772 104 P CB 0.998 32.435 31.700 -0.438 0.000 0.871 105 L N 4.733 125.742 121.223 -0.356 0.000 2.462 105 L HA 0.033 4.373 4.340 0.000 0.000 0.272 105 L C 2.030 178.785 176.870 -0.192 0.000 1.166 105 L CA 0.451 55.136 54.840 -0.259 0.000 0.880 105 L CB -0.387 41.585 42.059 -0.145 0.000 1.142 105 L HN 0.416 nan 8.230 nan 0.000 0.473 106 H N 1.078 120.098 119.070 -0.083 0.000 2.495 106 H HA 0.158 4.714 4.556 0.000 0.000 0.287 106 H C -0.225 175.064 175.328 -0.066 0.000 1.033 106 H CA 0.647 56.654 56.048 -0.069 0.000 1.307 106 H CB 0.292 30.018 29.762 -0.060 0.000 1.401 106 H HN 0.548 nan 8.280 nan 0.000 0.555 107 D N -0.010 120.416 120.400 0.042 0.000 2.623 107 D HA 0.053 4.693 4.640 0.000 0.000 0.241 107 D C -0.854 175.424 176.300 -0.036 0.000 1.241 107 D CA -0.609 53.388 54.000 -0.005 0.000 0.788 107 D CB 2.100 42.894 40.800 -0.010 0.000 1.413 107 D HN -0.087 nan 8.370 nan 0.000 0.429 108 D N 1.215 121.584 120.400 -0.053 0.000 2.493 108 D HA -0.012 4.628 4.640 0.000 0.000 0.240 108 D C 0.456 176.724 176.300 -0.052 0.000 1.142 108 D CA 0.660 54.627 54.000 -0.055 0.000 0.872 108 D CB 0.704 41.461 40.800 -0.071 0.000 1.173 108 D HN 0.274 nan 8.370 nan 0.000 0.467 109 E N 1.077 121.263 120.200 -0.024 0.000 2.414 109 E HA 0.186 4.536 4.350 0.000 0.000 0.263 109 E C -0.447 176.158 176.600 0.007 0.000 1.000 109 E CA -0.443 55.961 56.400 0.007 0.000 0.914 109 E CB 0.659 30.382 29.700 0.037 0.000 0.948 109 E HN 0.270 nan 8.360 nan 0.000 0.444 110 V N 1.935 121.862 119.914 0.022 0.000 2.960 110 V HA 0.553 4.673 4.120 0.000 0.000 0.315 110 V C -0.154 175.994 176.094 0.089 0.000 1.087 110 V CA -1.021 61.298 62.300 0.031 0.000 0.982 110 V CB 1.551 33.364 31.823 -0.016 0.000 1.039 110 V HN 0.565 nan 8.190 nan 0.000 0.437 111 I N 2.057 122.667 120.570 0.066 0.000 2.315 111 I HA 0.441 4.611 4.170 0.000 0.000 0.291 111 I C 0.050 176.177 176.117 0.017 0.000 1.006 111 I CA 0.129 61.421 61.300 -0.013 0.000 1.265 111 I CB 1.671 39.588 38.000 -0.139 0.000 1.387 111 I HN 0.743 nan 8.210 nan 0.000 0.475 112 T N 7.497 122.059 114.554 0.013 0.000 2.791 112 T HA 0.559 4.909 4.350 0.000 0.000 0.288 112 T C -0.133 174.575 174.700 0.014 0.000 0.999 112 T CA -0.318 61.809 62.100 0.045 0.000 0.952 112 T CB 0.674 69.587 68.868 0.075 0.000 0.938 112 T HN 0.254 nan 8.240 nan 0.000 0.444 113 I N 3.512 124.095 120.570 0.022 0.000 2.339 113 I HA 0.508 4.678 4.170 0.000 0.000 0.290 113 I C 0.080 176.228 176.117 0.052 0.000 0.994 113 I CA -0.673 60.635 61.300 0.013 0.000 1.191 113 I CB 1.380 39.370 38.000 -0.016 0.000 1.343 113 I HN 0.305 nan 8.210 nan 0.000 0.458 114 K N 5.968 126.408 120.400 0.067 0.000 2.535 114 K HA 0.212 4.532 4.320 0.000 0.000 0.250 114 K C -0.950 175.714 176.600 0.107 0.000 0.948 114 K CA -0.486 55.864 56.287 0.104 0.000 0.796 114 K CB 1.216 33.779 32.500 0.106 0.000 1.216 114 K HN 0.582 nan 8.250 nan 0.000 0.432 115 D N 1.893 122.377 120.400 0.139 0.000 2.689 115 D HA -0.141 4.499 4.640 0.000 0.000 0.237 115 D C -1.168 175.202 176.300 0.117 0.000 1.148 115 D CA 1.219 55.293 54.000 0.123 0.000 0.656 115 D CB -0.644 40.204 40.800 0.081 0.000 1.050 115 D HN 0.423 nan 8.370 nan 0.000 0.426 116 S N -0.332 115.446 115.700 0.130 0.000 2.595 116 S HA 0.697 5.167 4.470 0.000 0.000 0.281 116 S C -0.790 173.933 174.600 0.206 0.000 1.117 116 S CA -0.784 57.501 58.200 0.141 0.000 0.873 116 S CB 2.429 65.677 63.200 0.080 0.000 1.108 116 S HN 0.237 nan 8.310 nan 0.000 0.477 117 F N 2.743 122.728 119.950 0.058 0.000 2.499 117 F HA 0.635 5.162 4.527 0.000 0.000 0.333 117 F C -1.638 174.189 175.800 0.045 0.000 1.138 117 F CA -0.766 57.275 58.000 0.069 0.000 0.945 117 F CB 0.504 39.562 39.000 0.097 0.000 1.181 117 F HN 0.372 nan 8.300 nan 0.000 0.435 118 L N 6.151 127.039 121.223 -0.558 0.000 2.342 118 L HA 0.386 4.726 4.340 0.000 0.000 0.276 118 L C -0.725 175.764 176.870 -0.636 0.000 0.997 118 L CA -0.743 53.816 54.840 -0.469 0.000 0.838 118 L CB 1.405 43.308 42.059 -0.260 0.000 1.224 118 L HN 0.543 nan 8.230 nan 0.000 0.416 119 N N 4.455 122.817 118.700 -0.564 0.000 2.501 119 N HA 0.184 4.924 4.740 0.000 0.000 0.245 119 N C -0.232 175.114 175.510 -0.275 0.000 0.974 119 N CA -0.315 52.524 53.050 -0.352 0.000 0.941 119 N CB 0.707 39.110 38.487 -0.140 0.000 1.122 119 N HN 0.446 nan 8.380 nan 0.000 0.507 120 K N 0.733 120.940 120.400 -0.322 0.000 3.071 120 K HA -0.158 4.162 4.320 0.000 0.000 0.262 120 K C -0.714 175.613 176.600 -0.454 0.000 0.977 120 K CA 0.767 56.773 56.287 -0.470 0.000 0.721 120 K CB -1.552 30.531 32.500 -0.696 0.000 1.293 120 K HN 0.527 nan 8.250 nan 0.000 0.475 121 T N 0.873 115.240 114.554 -0.312 0.000 2.867 121 T HA 0.458 4.808 4.350 0.000 0.000 0.282 121 T C -0.430 174.167 174.700 -0.172 0.000 1.000 121 T CA -0.794 61.171 62.100 -0.224 0.000 1.042 121 T CB 1.387 70.138 68.868 -0.194 0.000 0.973 121 T HN 0.206 nan 8.240 nan 0.000 0.465 122 L N 4.662 125.817 121.223 -0.113 0.000 2.282 122 L HA 0.664 5.004 4.340 0.000 0.000 0.288 122 L C -1.053 175.799 176.870 -0.030 0.000 1.033 122 L CA -0.338 54.453 54.840 -0.081 0.000 0.807 122 L CB 0.968 42.989 42.059 -0.064 0.000 1.209 122 L HN 0.414 nan 8.230 nan 0.000 0.423 123 V N 5.877 125.776 119.914 -0.024 0.000 2.407 123 V HA 0.529 4.649 4.120 0.000 0.000 0.291 123 V C -0.414 175.771 176.094 0.151 0.000 1.018 123 V CA -0.517 61.802 62.300 0.032 0.000 0.842 123 V CB 1.111 32.864 31.823 -0.116 0.000 0.996 123 V HN 0.910 nan 8.190 nan 0.000 0.426 124 H N 2.174 121.336 119.070 0.152 0.000 2.942 124 H HA 0.599 5.155 4.556 0.000 0.000 0.316 124 H C 0.445 175.886 175.328 0.189 0.000 1.323 124 H CA 0.306 56.459 56.048 0.175 0.000 1.144 124 H CB 2.273 32.118 29.762 0.138 0.000 1.866 124 H HN 0.817 nan 8.280 nan 0.000 0.545 125 S N 0.259 115.896 115.700 -0.105 0.000 3.426 125 S HA -0.288 4.182 4.470 0.000 0.000 0.630 125 S C -0.464 174.167 174.600 0.051 0.000 2.670 125 S CA 1.449 59.521 58.200 -0.213 0.000 3.374 125 S CB -1.186 61.663 63.200 -0.585 0.000 0.296 125 S HN 1.120 nan 8.310 nan 0.000 1.445 126 N N -0.027 118.609 118.700 -0.108 0.000 3.243 126 N HA 0.441 5.181 4.740 0.000 0.000 0.280 126 N C -1.070 174.154 175.510 -0.477 0.000 1.545 126 N CA 0.076 53.011 53.050 -0.192 0.000 0.854 126 N CB 1.149 39.599 38.487 -0.062 0.000 1.612 126 N HN 0.845 nan 8.380 nan 0.000 0.577 127 S N -0.917 114.568 115.700 -0.358 0.000 2.515 127 S HA 0.095 4.565 4.470 0.000 0.000 0.285 127 S C -0.437 174.095 174.600 -0.114 0.000 1.265 127 S CA 0.140 58.204 58.200 -0.227 0.000 1.079 127 S CB -0.606 62.588 63.200 -0.010 0.000 0.877 127 S HN 0.550 nan 8.310 nan 0.000 0.493 128 H N 2.199 121.233 119.070 -0.060 0.000 2.528 128 H HA 0.380 4.936 4.556 0.000 0.000 0.282 128 H C -0.607 174.878 175.328 0.262 0.000 1.097 128 H CA -0.345 55.740 56.048 0.062 0.000 1.121 128 H CB 0.377 30.089 29.762 -0.083 0.000 1.590 128 H HN 0.450 nan 8.280 nan 0.000 0.553 129 D N 1.054 121.616 120.400 0.269 0.000 2.381 129 D HA 0.123 4.763 4.640 0.000 0.000 0.235 129 D C -1.969 174.217 176.300 -0.189 0.000 1.068 129 D CA -2.315 51.734 54.000 0.082 0.000 0.832 129 D CB 2.280 43.088 40.800 0.012 0.000 1.101 129 D HN 0.045 nan 8.370 nan 0.000 0.515 130 P HA -0.027 nan 4.420 nan 0.000 0.242 130 P C 0.736 177.771 177.300 -0.441 0.000 1.197 130 P CA 0.378 63.006 63.100 -0.787 0.000 0.765 130 P CB 0.608 32.041 31.700 -0.445 0.000 0.936 131 E N -0.023 120.024 120.200 -0.254 0.000 2.299 131 E HA 0.005 4.355 4.350 0.000 0.000 0.193 131 E C 0.499 177.011 176.600 -0.146 0.000 0.998 131 E CA 0.476 56.782 56.400 -0.156 0.000 0.851 131 E CB -0.018 29.629 29.700 -0.089 0.000 0.795 131 E HN -0.067 nan 8.360 nan 0.000 0.492 132 S N -0.272 115.320 115.700 -0.179 0.000 2.486 132 S HA 0.275 4.745 4.470 0.000 0.000 0.144 132 S C -2.428 172.095 174.600 -0.128 0.000 1.542 132 S CA -1.111 57.024 58.200 -0.108 0.000 1.262 132 S CB 0.506 63.692 63.200 -0.024 0.000 1.462 132 S HN 0.010 nan 8.310 nan 0.000 0.381 133 P HA 0.155 nan 4.420 nan 0.000 0.231 133 P C 0.507 177.793 177.300 -0.023 0.000 1.168 133 P CA 0.622 63.624 63.100 -0.163 0.000 0.779 133 P CB 0.230 31.744 31.700 -0.311 0.000 0.844 134 E N -0.700 119.479 120.200 -0.035 0.000 2.481 134 E HA 0.117 4.467 4.350 0.000 0.000 0.198 134 E C 0.280 176.898 176.600 0.029 0.000 1.027 134 E CA 0.153 56.549 56.400 -0.006 0.000 0.900 134 E CB 0.398 30.093 29.700 -0.008 0.000 0.993 134 E HN 0.259 nan 8.360 nan 0.000 0.482 135 E N 0.405 120.637 120.200 0.053 0.000 2.287 135 E HA 0.142 4.492 4.350 0.000 0.000 0.274 135 E C -1.442 175.270 176.600 0.187 0.000 0.896 135 E CA -0.608 55.853 56.400 0.101 0.000 0.788 135 E CB 0.788 30.532 29.700 0.074 0.000 1.244 135 E HN -0.068 nan 8.360 nan 0.000 0.408 136 F N 4.740 124.710 119.950 0.034 0.000 2.384 136 F HA 0.353 4.880 4.527 0.000 0.000 0.359 136 F C -0.700 175.128 175.800 0.048 0.000 1.143 136 F CA -0.486 57.541 58.000 0.045 0.000 1.216 136 F CB 0.132 39.161 39.000 0.047 0.000 1.512 136 F HN 0.194 nan 8.300 nan 0.000 0.573 137 T N 7.380 122.150 114.554 0.361 0.000 2.780 137 T HA 0.488 4.838 4.350 0.000 0.000 0.294 137 T C 0.274 175.077 174.700 0.171 0.000 0.949 137 T CA -0.099 62.111 62.100 0.183 0.000 1.074 137 T CB 0.721 69.674 68.868 0.142 0.000 0.910 137 T HN 0.353 nan 8.240 nan 0.000 0.501 138 I N 5.428 126.036 120.570 0.062 0.000 2.411 138 I HA 0.457 4.627 4.170 0.000 0.000 0.284 138 I C 0.225 176.372 176.117 0.049 0.000 1.012 138 I CA -0.792 60.536 61.300 0.047 0.000 1.119 138 I CB 0.817 38.800 38.000 -0.029 0.000 1.261 138 I HN 0.535 nan 8.210 nan 0.000 0.448 139 R N 4.809 125.348 120.500 0.065 0.000 2.725 139 R HA 0.521 4.861 4.340 0.000 0.000 0.277 139 R C -0.728 175.608 176.300 0.061 0.000 0.987 139 R CA -0.824 55.315 56.100 0.066 0.000 0.901 139 R CB 1.183 31.525 30.300 0.071 0.000 1.207 139 R HN 0.519 nan 8.270 nan 0.000 0.463 140 N N 0.307 119.046 118.700 0.065 0.000 2.725 140 N HA -0.140 4.600 4.740 0.000 0.000 0.251 140 N C -1.284 174.270 175.510 0.072 0.000 1.031 140 N CA 1.652 54.740 53.050 0.064 0.000 0.720 140 N CB -1.023 37.489 38.487 0.042 0.000 0.930 140 N HN 0.789 nan 8.380 nan 0.000 0.543 141 T N -0.384 114.221 114.554 0.085 0.000 2.893 141 T HA 0.579 4.929 4.350 0.000 0.000 0.293 141 T C 0.050 174.823 174.700 0.122 0.000 1.027 141 T CA -0.504 61.647 62.100 0.084 0.000 0.988 141 T CB 2.889 71.783 68.868 0.044 0.000 1.043 141 T HN -0.074 nan 8.240 nan 0.000 0.461 142 V N 2.102 122.099 119.914 0.137 0.000 2.495 142 V HA 0.902 5.022 4.120 0.000 0.000 0.298 142 V C 0.042 176.092 176.094 -0.073 0.000 1.031 142 V CA -0.474 61.936 62.300 0.182 0.000 0.871 142 V CB 1.323 33.377 31.823 0.384 0.000 0.988 142 V HN 1.148 nan 8.190 nan 0.000 0.432 146 Y N -0.986 119.110 120.300 -0.340 0.000 4.729 146 Y HA -0.123 4.427 4.550 0.000 0.000 0.239 146 Y C 0.900 176.574 175.900 -0.377 0.000 1.043 146 Y CA 0.439 58.228 58.100 -0.518 0.000 2.045 146 Y CB -2.231 35.513 38.460 -1.194 0.000 1.599 146 Y HN 0.644 nan 8.280 nan 0.000 0.655 147 A N 0.831 123.567 122.820 -0.139 0.000 2.466 147 A HA 0.450 4.770 4.320 0.000 0.000 0.238 147 A C 0.478 178.048 177.584 -0.023 0.000 1.074 147 A CA 0.069 52.079 52.037 -0.044 0.000 0.774 147 A CB 0.197 19.150 19.000 -0.079 0.000 1.015 147 A HN 0.345 nan 8.150 nan 0.000 0.498 148 N N 1.007 119.716 118.700 0.015 0.000 2.442 148 N HA 0.394 5.134 4.740 0.000 0.000 0.274 148 N C -1.325 174.189 175.510 0.007 0.000 1.002 148 N CA -0.102 52.960 53.050 0.020 0.000 0.910 148 N CB 1.504 39.994 38.487 0.005 0.000 1.244 148 N HN 0.528 nan 8.380 nan 0.000 0.492 149 I N 2.410 123.011 120.570 0.052 0.000 2.347 149 I HA 0.097 4.267 4.170 0.000 0.000 0.283 149 I C 0.107 176.359 176.117 0.224 0.000 1.058 149 I CA -0.379 60.983 61.300 0.105 0.000 1.202 149 I CB 0.426 38.483 38.000 0.096 0.000 1.386 149 I HN 0.334 nan 8.210 nan 0.000 0.475 150 H N 6.485 125.587 119.070 0.055 0.000 2.673 150 H HA 0.235 4.791 4.556 0.000 0.000 0.293 150 H C 0.799 176.127 175.328 0.000 0.000 1.065 150 H CA 0.143 56.242 56.048 0.085 0.000 1.236 150 H CB 1.233 31.014 29.762 0.031 0.000 1.389 150 H HN 0.878 nan 8.280 nan 0.000 0.481 151 G N 4.286 112.913 108.800 -0.290 0.000 2.249 151 G HA2 -0.244 3.716 3.960 0.000 0.000 0.273 151 G HA3 -0.244 3.716 3.960 0.000 0.000 0.273 151 G C -0.500 174.153 174.900 -0.412 0.000 1.036 151 G CA 0.638 45.444 45.100 -0.491 0.000 0.824 151 G HN 0.556 nan 8.290 nan 0.000 0.504 152 S N -0.164 115.364 115.700 -0.285 0.000 2.718 152 S HA 0.528 4.998 4.470 0.000 0.000 0.294 152 S C 0.160 174.826 174.600 0.111 0.000 1.157 152 S CA -0.736 57.414 58.200 -0.083 0.000 1.121 152 S CB 1.358 64.548 63.200 -0.017 0.000 1.015 152 S HN 0.443 nan 8.310 nan 0.000 0.479 153 L N 3.258 124.509 121.223 0.047 0.000 2.640 153 L HA 0.103 4.443 4.340 0.000 0.000 0.280 153 L C 0.598 177.559 176.870 0.152 0.000 1.229 153 L CA 1.314 56.263 54.840 0.181 0.000 0.919 153 L CB -0.087 42.036 42.059 0.108 0.000 1.168 153 L HN 0.564 nan 8.230 nan 0.000 0.496 154 T N 4.207 118.863 114.554 0.170 0.000 2.881 154 T HA 0.603 4.953 4.350 0.000 0.000 0.290 154 T C -0.856 173.900 174.700 0.093 0.000 1.000 154 T CA -0.786 61.379 62.100 0.108 0.000 0.978 154 T CB 1.586 70.505 68.868 0.085 0.000 0.997 154 T HN 0.655 nan 8.240 nan 0.000 0.443 155 E N 1.182 121.426 120.200 0.074 0.000 2.304 155 E HA 0.545 4.895 4.350 0.000 0.000 0.277 155 E C 0.332 176.919 176.600 -0.021 0.000 0.898 155 E CA -1.196 55.235 56.400 0.051 0.000 0.764 155 E CB 1.389 31.146 29.700 0.094 0.000 1.216 155 E HN 0.792 nan 8.360 nan 0.000 0.419 156 G N 2.163 110.955 108.800 -0.013 0.000 2.198 156 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 156 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 156 G C -0.236 174.654 174.900 -0.016 0.000 1.025 156 G CA 0.592 45.668 45.100 -0.039 0.000 0.769 156 G HN 0.573 nan 8.290 nan 0.000 0.507 157 S N -1.348 114.364 115.700 0.021 0.000 2.671 157 S HA 0.827 5.297 4.470 0.000 0.000 0.299 157 S C -0.959 173.699 174.600 0.096 0.000 1.116 157 S CA -0.692 57.531 58.200 0.038 0.000 0.912 157 S CB 2.215 65.422 63.200 0.011 0.000 1.130 157 S HN 0.858 nan 8.310 nan 0.000 0.501 158 F N 2.239 122.131 119.950 -0.097 0.000 2.507 158 F HA 0.630 5.157 4.527 0.000 0.000 0.328 158 F C -1.564 174.166 175.800 -0.115 0.000 1.136 158 F CA -0.877 57.051 58.000 -0.120 0.000 0.930 158 F CB 0.727 39.565 39.000 -0.270 0.000 1.166 158 F HN 0.287 nan 8.300 nan 0.000 0.436 159 I N 5.944 126.076 120.570 -0.729 0.000 2.382 159 I HA 0.362 4.532 4.170 0.000 0.000 0.285 159 I C 0.707 176.430 176.117 -0.657 0.000 1.007 159 I CA -0.520 60.496 61.300 -0.474 0.000 1.142 159 I CB 0.662 38.524 38.000 -0.231 0.000 1.289 159 I HN 0.709 nan 8.210 nan 0.000 0.453 160 G N 3.600 112.197 108.800 -0.338 0.000 2.651 160 G HA2 0.190 4.150 3.960 0.000 0.000 0.260 160 G HA3 0.190 4.150 3.960 0.000 0.000 0.260 160 G C 0.016 174.991 174.900 0.125 0.000 1.216 160 G CA -0.297 44.782 45.100 -0.036 0.000 0.913 160 G HN 0.560 nan 8.290 nan 0.000 0.535 161 S N -0.963 114.917 115.700 0.299 0.000 2.525 161 S HA 0.171 4.641 4.470 0.000 0.000 0.285 161 S C 0.460 175.386 174.600 0.545 0.000 1.283 161 S CA -0.014 58.395 58.200 0.348 0.000 1.072 161 S CB -0.671 62.785 63.200 0.427 0.000 0.867 161 S HN 0.703 nan 8.310 nan 0.000 0.492 162 F N 0.486 120.609 119.950 0.289 0.000 3.006 162 F HA -0.282 4.245 4.527 0.000 0.000 0.289 162 F C 0.865 176.834 175.800 0.280 0.000 0.772 162 F CA 0.652 58.836 58.000 0.306 0.000 1.162 162 F CB -2.077 37.161 39.000 0.397 0.000 1.382 162 F HN 0.658 nan 8.300 nan 0.000 0.406 163 A N -0.015 123.021 122.820 0.361 0.000 2.351 163 A HA 0.699 5.019 4.320 0.000 0.000 0.257 163 A C 0.563 178.265 177.584 0.198 0.000 1.087 163 A CA 0.442 52.655 52.037 0.293 0.000 0.798 163 A CB 0.546 19.650 19.000 0.173 0.000 1.033 163 A HN 0.191 nan 8.150 nan 0.000 0.488 164 T N 1.249 115.898 114.554 0.159 0.000 2.881 164 T HA 0.540 4.890 4.350 0.000 0.000 0.290 164 T C -0.623 173.955 174.700 -0.202 0.000 1.000 164 T CA -0.328 61.770 62.100 -0.004 0.000 0.978 164 T CB 1.203 70.134 68.868 0.105 0.000 0.997 164 T HN 1.209 nan 8.240 nan 0.000 0.443 165 V N 0.448 120.238 119.914 -0.207 0.000 2.444 165 V HA 0.789 4.909 4.120 0.000 0.000 0.294 165 V C -1.127 174.834 176.094 -0.223 0.000 1.022 165 V CA -0.807 61.353 62.300 -0.233 0.000 0.850 165 V CB 1.725 33.478 31.823 -0.117 0.000 0.992 165 V HN 0.754 nan 8.190 nan 0.000 0.426 166 D N 4.732 124.951 120.400 -0.302 0.000 2.505 166 D HA 0.562 5.202 4.640 0.000 0.000 0.250 166 D C 0.507 176.721 176.300 -0.143 0.000 1.164 166 D CA -0.483 53.418 54.000 -0.165 0.000 0.870 166 D CB 1.219 41.906 40.800 -0.189 0.000 1.160 166 D HN 0.746 nan 8.370 nan 0.000 0.549 167 L N 1.523 122.653 121.223 -0.155 0.000 3.737 167 L HA -0.250 4.090 4.340 0.000 0.000 0.418 167 L C -0.471 176.286 176.870 -0.190 0.000 1.216 167 L CA 0.518 55.175 54.840 -0.304 0.000 0.915 167 L CB -2.083 39.772 42.059 -0.341 0.000 1.834 167 L HN 0.238 nan 8.230 nan 0.000 0.943 168 S N -1.324 114.286 115.700 -0.150 0.000 2.542 168 S HA 0.560 5.030 4.470 0.000 0.000 0.293 168 S C 0.229 174.787 174.600 -0.070 0.000 1.089 168 S CA -0.594 57.536 58.200 -0.117 0.000 0.961 168 S CB 2.277 65.382 63.200 -0.158 0.000 1.062 168 S HN 0.139 nan 8.310 nan 0.000 0.483 169 T N 3.560 118.088 114.554 -0.044 0.000 2.729 169 T HA 0.360 4.710 4.350 0.000 0.000 0.296 169 T C -0.136 174.570 174.700 0.011 0.000 0.928 169 T CA -0.258 61.840 62.100 -0.003 0.000 1.045 169 T CB -0.198 68.672 68.868 0.003 0.000 0.902 169 T HN 0.330 nan 8.240 nan 0.000 0.500 170 I N 4.161 124.757 120.570 0.042 0.000 2.330 170 I HA 0.311 4.481 4.170 0.000 0.000 0.289 170 I C -0.063 176.126 176.117 0.119 0.000 1.001 170 I CA -0.606 60.727 61.300 0.055 0.000 1.193 170 I CB 0.870 38.883 38.000 0.022 0.000 1.345 170 I HN 0.726 nan 8.210 nan 0.000 0.461 171 H N 7.052 126.131 119.070 0.014 0.000 2.906 171 H HA 0.364 4.920 4.556 0.000 0.000 0.324 171 H C -0.246 175.105 175.328 0.039 0.000 0.973 171 H CA -0.131 55.934 56.048 0.028 0.000 1.321 171 H CB 0.630 30.406 29.762 0.023 0.000 1.535 171 H HN 0.514 nan 8.280 nan 0.000 0.518 172 N N 2.577 121.095 118.700 -0.304 0.000 2.725 172 N HA -0.189 4.551 4.740 0.000 0.000 0.251 172 N C -1.141 174.345 175.510 -0.040 0.000 1.031 172 N CA 1.394 54.319 53.050 -0.208 0.000 0.720 172 N CB -1.224 37.089 38.487 -0.291 0.000 0.930 172 N HN 0.473 nan 8.380 nan 0.000 0.543 173 S N -0.945 114.745 115.700 -0.016 0.000 2.568 173 S HA 0.691 5.161 4.470 0.000 0.000 0.293 173 S C 0.036 174.622 174.600 -0.023 0.000 1.089 173 S CA -0.762 57.443 58.200 0.007 0.000 0.945 173 S CB 2.866 66.089 63.200 0.038 0.000 1.077 173 S HN 0.025 nan 8.310 nan 0.000 0.485 174 V N 2.528 122.404 119.914 -0.064 0.000 2.370 174 V HA 0.453 4.573 4.120 0.000 0.000 0.283 174 V C -0.635 175.443 176.094 -0.025 0.000 1.023 174 V CA -0.574 61.644 62.300 -0.137 0.000 0.857 174 V CB 1.277 32.830 31.823 -0.450 0.000 0.985 174 V HN 0.662 nan 8.190 nan 0.000 0.443 175 V N 6.437 126.368 119.914 0.029 0.000 2.326 175 V HA 0.455 4.575 4.120 0.000 0.000 0.281 175 V C 0.443 176.600 176.094 0.104 0.000 1.015 175 V CA -0.710 61.625 62.300 0.058 0.000 0.823 175 V CB 1.040 32.882 31.823 0.032 0.000 1.009 175 V HN 0.823 nan 8.190 nan 0.000 0.436 176 R N 2.535 123.107 120.500 0.119 0.000 2.580 176 R HA 0.423 4.763 4.340 0.000 0.000 0.267 176 R C -0.296 176.116 176.300 0.187 0.000 1.125 176 R CA -0.704 55.502 56.100 0.177 0.000 1.188 176 R CB 0.659 31.012 30.300 0.089 0.000 1.155 176 R HN 0.757 nan 8.270 nan 0.000 0.586 177 Y N -0.800 119.687 120.300 0.312 0.000 2.895 177 Y HA -0.070 4.480 4.550 0.000 0.000 0.334 177 Y C 0.429 176.586 175.900 0.428 0.000 1.261 177 Y CA -0.819 57.491 58.100 0.350 0.000 1.560 177 Y CB -0.138 38.525 38.460 0.339 0.000 1.253 177 Y HN 0.695 nan 8.280 nan 0.000 0.582 178 F N 0.869 121.079 119.950 0.432 0.000 3.034 178 F HA -0.309 4.218 4.527 0.000 0.000 0.286 178 F C -0.025 176.102 175.800 0.546 0.000 0.804 178 F CA 0.768 59.010 58.000 0.404 0.000 1.161 178 F CB -1.558 37.571 39.000 0.214 0.000 1.317 178 F HN 0.630 nan 8.300 nan 0.000 0.453 179 S N 0.099 116.018 115.700 0.365 0.000 2.554 179 S HA 0.507 4.977 4.470 0.000 0.000 0.278 179 S C -0.863 173.793 174.600 0.094 0.000 1.242 179 S CA -0.239 58.103 58.200 0.237 0.000 1.051 179 S CB 1.428 64.743 63.200 0.191 0.000 0.986 179 S HN 0.268 nan 8.310 nan 0.000 0.502 180 Y N 2.881 123.060 120.300 -0.201 0.000 2.341 180 Y HA 0.612 5.163 4.550 0.000 0.000 0.338 180 Y C -1.166 174.720 175.900 -0.023 0.000 0.965 180 Y CA -0.667 57.236 58.100 -0.329 0.000 1.108 180 Y CB 0.854 38.911 38.460 -0.670 0.000 1.180 180 Y HN 0.356 nan 8.280 nan 0.000 0.458 181 V N 7.001 126.501 119.914 -0.689 0.000 2.443 181 V HA 0.339 4.459 4.120 0.000 0.000 0.293 181 V C -0.886 174.803 176.094 -0.676 0.000 1.021 181 V CA -0.676 61.352 62.300 -0.453 0.000 0.848 181 V CB 1.602 33.305 31.823 -0.199 0.000 0.998 181 V HN 0.771 nan 8.190 nan 0.000 0.424 182 Q N 3.008 122.520 119.800 -0.479 0.000 2.771 182 Q HA 0.380 4.720 4.340 0.000 0.000 0.247 182 Q C 0.170 176.023 176.000 -0.245 0.000 0.986 182 Q CA -0.015 55.607 55.803 -0.301 0.000 0.713 182 Q CB 1.390 30.068 28.738 -0.100 0.000 1.241 182 Q HN 0.941 nan 8.270 nan 0.000 0.488 183 T N -1.594 112.777 114.554 -0.305 0.000 3.087 183 T HA 0.381 4.731 4.350 0.000 0.000 0.283 183 T C 1.102 175.654 174.700 -0.245 0.000 0.956 183 T CA 0.484 62.358 62.100 -0.377 0.000 0.894 183 T CB 0.985 69.445 68.868 -0.679 0.000 1.160 183 T HN 0.652 nan 8.240 nan 0.000 0.532 184 G N 2.411 111.107 108.800 -0.174 0.000 3.206 184 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 184 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 184 G C -0.088 174.752 174.900 -0.099 0.000 1.350 184 G CA 0.329 45.362 45.100 -0.111 0.000 0.836 184 G HN 1.104 nan 8.290 nan 0.000 0.548 185 E N -0.780 119.346 120.200 -0.123 0.000 2.356 185 E HA 0.724 5.075 4.350 0.000 0.000 0.275 185 E C -1.612 174.915 176.600 -0.121 0.000 0.904 185 E CA -1.154 55.190 56.400 -0.094 0.000 0.757 185 E CB 2.373 32.036 29.700 -0.063 0.000 1.232 185 E HN 0.725 nan 8.360 nan 0.000 0.442 186 L N 2.699 123.881 121.223 -0.068 0.000 2.415 186 L HA 0.426 4.766 4.340 0.000 0.000 0.268 186 L C -1.808 175.092 176.870 0.050 0.000 0.984 186 L CA -0.591 54.225 54.840 -0.040 0.000 0.853 186 L CB 1.786 43.814 42.059 -0.051 0.000 1.215 186 L HN 0.578 nan 8.230 nan 0.000 0.419 187 V N 4.266 124.222 119.914 0.069 0.000 2.376 187 V HA 0.629 4.749 4.120 0.000 0.000 0.287 187 V C 0.922 177.098 176.094 0.136 0.000 1.015 187 V CA -0.127 62.255 62.300 0.137 0.000 0.834 187 V CB 1.061 32.931 31.823 0.079 0.000 1.001 187 V HN 0.913 nan 8.190 nan 0.000 0.428 188 G N 3.562 112.455 108.800 0.154 0.000 2.246 188 G HA2 -0.191 3.769 3.960 0.000 0.000 0.273 188 G HA3 -0.191 3.769 3.960 0.000 0.000 0.273 188 G C 0.007 174.964 174.900 0.095 0.000 1.055 188 G CA 0.086 45.257 45.100 0.119 0.000 0.851 188 G HN 0.492 nan 8.290 nan 0.000 0.500 189 K N -1.157 119.300 120.400 0.094 0.000 2.295 189 K HA 0.729 5.049 4.320 0.000 0.000 0.239 189 K C -0.404 176.239 176.600 0.071 0.000 0.991 189 K CA -0.884 55.464 56.287 0.101 0.000 0.845 189 K CB 2.018 34.618 32.500 0.167 0.000 1.197 189 K HN 0.377 nan 8.250 nan 0.000 0.441 190 C N 1.740 121.079 119.300 0.065 0.000 2.356 190 C HA 0.460 4.920 4.460 0.000 0.000 0.324 190 C C -0.782 174.234 174.990 0.045 0.000 1.167 190 C CA -0.484 58.553 59.018 0.032 0.000 1.420 190 C CB -0.289 27.466 27.740 0.025 0.000 2.036 190 C HN 0.419 nan 8.230 nan 0.000 0.435 191 V N 7.542 127.494 119.914 0.063 0.000 2.350 191 V HA 0.382 4.502 4.120 0.000 0.000 0.276 191 V C 0.372 176.499 176.094 0.055 0.000 1.028 191 V CA -0.252 62.098 62.300 0.083 0.000 0.860 191 V CB 1.043 32.968 31.823 0.170 0.000 0.990 191 V HN 0.777 nan 8.190 nan 0.000 0.453 192 E N 5.552 125.774 120.200 0.037 0.000 2.421 192 E HA 0.292 4.642 4.350 0.000 0.000 0.253 192 E C -2.370 174.225 176.600 -0.007 0.000 1.277 192 E CA -1.937 54.474 56.400 0.018 0.000 0.968 192 E CB 0.167 29.876 29.700 0.015 0.000 1.040 192 E HN 0.387 nan 8.360 nan 0.000 0.512 193 P HA 0.110 nan 4.420 nan 0.000 0.272 193 P C 0.226 177.521 177.300 -0.010 0.000 1.223 193 P CA 0.506 63.443 63.100 -0.272 0.000 0.784 193 P CB 0.424 31.587 31.700 -0.895 0.000 0.923 194 G N 0.234 109.130 108.800 0.159 0.000 2.198 194 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 194 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 194 G C -0.204 174.974 174.900 0.464 0.000 1.025 194 G CA -0.291 45.072 45.100 0.437 0.000 0.769 194 G HN 0.505 nan 8.290 nan 0.000 0.507 195 Q N -0.465 119.519 119.800 0.308 0.000 2.241 195 Q HA 0.663 5.003 4.340 0.000 0.000 0.254 195 Q C 0.422 176.618 176.000 0.326 0.000 0.917 195 Q CA -0.348 55.604 55.803 0.249 0.000 0.919 195 Q CB 1.799 30.687 28.738 0.249 0.000 1.237 195 Q HN 0.502 nan 8.270 nan 0.000 0.434 196 I N 1.896 122.658 120.570 0.321 0.000 2.389 196 I HA 0.383 4.553 4.170 0.000 0.000 0.288 196 I C -0.971 175.522 176.117 0.626 0.000 0.999 196 I CA -0.711 60.877 61.300 0.479 0.000 1.129 196 I CB 1.277 39.598 38.000 0.535 0.000 1.288 196 I HN 0.456 nan 8.210 nan 0.000 0.444 197 W N 8.907 130.471 121.300 0.440 0.000 2.884 197 W HA 0.617 5.277 4.660 0.000 0.000 0.336 197 W C -1.853 174.877 176.519 0.352 0.000 1.038 197 W CA -1.185 56.398 57.345 0.397 0.000 1.247 197 W CB 1.122 30.748 29.460 0.277 0.000 1.351 197 W HN 0.203 nan 8.180 nan 0.000 0.446 198 I N 5.811 126.739 120.570 0.598 0.000 2.465 198 I HA 0.437 4.607 4.170 0.000 0.000 0.291 198 I C -0.311 175.910 176.117 0.174 0.000 1.014 198 I CA -0.960 60.536 61.300 0.327 0.000 1.093 198 I CB 2.167 40.469 38.000 0.504 0.000 1.267 198 I HN 0.257 nan 8.210 nan 0.000 0.431 199 K N 4.620 124.994 120.400 -0.043 0.000 2.588 199 K HA 0.715 5.035 4.320 0.000 0.000 0.250 199 K C -1.355 175.209 176.600 -0.060 0.000 0.972 199 K CA -0.291 55.957 56.287 -0.066 0.000 0.821 199 K CB 1.842 34.202 32.500 -0.234 0.000 1.249 199 K HN 0.793 nan 8.250 nan 0.000 0.442 200 S N 2.326 118.028 115.700 0.002 0.000 2.756 200 S HA 0.684 5.154 4.470 0.000 0.000 0.303 200 S C 0.414 175.015 174.600 0.001 0.000 1.135 200 S CA -0.039 58.162 58.200 0.003 0.000 1.066 200 S CB 1.089 64.314 63.200 0.041 0.000 1.008 200 S HN 1.052 nan 8.310 nan 0.000 0.482 201 G N 1.383 110.174 108.800 -0.014 0.000 2.528 201 G HA2 0.132 4.092 3.960 0.000 0.000 0.262 201 G HA3 0.132 4.092 3.960 0.000 0.000 0.262 201 G C 0.365 175.256 174.900 -0.015 0.000 1.200 201 G CA 0.909 46.002 45.100 -0.011 0.000 0.951 201 G HN 1.701 nan 8.290 nan 0.000 0.566 202 D N -0.712 119.681 120.400 -0.013 0.000 2.500 202 D HA 0.648 5.288 4.640 0.000 0.000 0.217 202 D C 1.419 177.702 176.300 -0.028 0.000 1.159 202 D CA 1.689 55.679 54.000 -0.017 0.000 0.828 202 D CB -0.047 40.745 40.800 -0.013 0.000 1.039 202 D HN 1.613 nan 8.370 nan 0.000 0.512 203 E N -0.062 120.122 120.200 -0.026 0.000 2.651 203 E HA 0.630 4.980 4.350 0.000 0.000 0.208 203 E C 0.147 176.710 176.600 -0.062 0.000 0.997 203 E CA -0.229 56.147 56.400 -0.039 0.000 1.020 203 E CB 0.356 30.047 29.700 -0.014 0.000 1.052 203 E HN 0.649 nan 8.360 nan 0.000 0.465 204 L N -0.438 120.742 121.223 -0.073 0.000 2.676 204 L HA 0.552 4.892 4.340 0.000 0.000 0.262 204 L C -1.918 174.900 176.870 -0.088 0.000 0.932 204 L CA -0.395 54.382 54.840 -0.104 0.000 0.932 204 L CB 2.192 44.282 42.059 0.051 0.000 1.355 204 L HN 0.166 nan 8.230 nan 0.000 0.421 205 E N 4.277 124.342 120.200 -0.225 0.000 2.343 205 E HA 0.319 4.669 4.350 0.000 0.000 0.288 205 E C -2.233 174.369 176.600 0.003 0.000 0.907 205 E CA -0.522 55.862 56.400 -0.025 0.000 0.792 205 E CB 1.836 31.550 29.700 0.023 0.000 1.275 205 E HN 0.456 nan 8.360 nan 0.000 0.402 206 F N 4.915 124.942 119.950 0.129 0.000 2.507 206 F HA 0.501 5.028 4.527 0.000 0.000 0.325 206 F C -1.422 174.598 175.800 0.367 0.000 1.116 206 F CA -0.404 57.725 58.000 0.216 0.000 0.930 206 F CB 1.398 40.549 39.000 0.251 0.000 1.146 206 F HN 0.501 nan 8.300 nan 0.000 0.447 207 H N 5.939 124.721 119.070 -0.480 0.000 2.759 207 H HA 0.297 4.853 4.556 0.000 0.000 0.354 207 H C -2.158 172.856 175.328 -0.523 0.000 1.074 207 H CA -0.521 55.344 56.048 -0.305 0.000 1.226 207 H CB 1.846 31.454 29.762 -0.257 0.000 1.648 207 H HN 0.795 nan 8.280 nan 0.000 0.529 208 Y N 2.831 122.619 120.300 -0.853 0.000 2.536 208 Y HA 0.376 4.926 4.550 0.000 0.000 0.347 208 Y C -1.233 174.288 175.900 -0.632 0.000 1.000 208 Y CA -0.554 57.158 58.100 -0.646 0.000 1.051 208 Y CB 2.161 40.477 38.460 -0.241 0.000 1.259 208 Y HN 0.499 nan 8.280 nan 0.000 0.468 209 S N 5.533 120.453 115.700 -1.300 0.000 2.733 209 S HA 0.526 4.996 4.470 0.000 0.000 0.294 209 S C -1.503 172.558 174.600 -0.899 0.000 1.149 209 S CA -0.514 57.220 58.200 -0.776 0.000 1.034 209 S CB -0.011 62.946 63.200 -0.405 0.000 1.015 209 S HN 0.486 nan 8.310 nan 0.000 0.486 210 F N 2.994 122.786 119.950 -0.264 0.000 2.529 210 F HA 0.192 4.720 4.527 0.000 0.000 0.365 210 F C 1.201 176.985 175.800 -0.026 0.000 1.102 210 F CA 0.117 58.117 58.000 -0.000 0.000 1.271 210 F CB 0.471 39.592 39.000 0.203 0.000 1.120 210 F HN 0.578 nan 8.300 nan 0.000 0.579 211 D N 3.918 124.424 120.400 0.178 0.000 2.412 211 D HA -0.066 4.574 4.640 0.000 0.000 0.257 211 D C 1.212 177.595 176.300 0.140 0.000 1.217 211 D CA 0.257 54.329 54.000 0.121 0.000 0.897 211 D CB 0.674 41.536 40.800 0.103 0.000 1.132 211 D HN 0.536 nan 8.370 nan 0.000 0.493 212 K N 3.631 124.100 120.400 0.115 0.000 2.074 212 K HA -0.246 4.074 4.320 0.000 0.000 0.209 212 K C 1.533 178.187 176.600 0.090 0.000 1.048 212 K CA 1.389 57.748 56.287 0.120 0.000 0.926 212 K CB -0.122 32.441 32.500 0.106 0.000 0.713 212 K HN 0.487 nan 8.250 nan 0.000 0.444 213 A N 1.099 123.956 122.820 0.062 0.000 1.972 213 A HA -0.112 4.208 4.320 0.000 0.000 0.219 213 A C 2.093 179.682 177.584 0.009 0.000 1.169 213 A CA 1.359 53.417 52.037 0.036 0.000 0.635 213 A CB -0.333 18.687 19.000 0.033 0.000 0.810 213 A HN 0.363 nan 8.150 nan 0.000 0.446 214 I N -1.389 119.180 120.570 -0.002 0.000 2.339 214 I HA -0.101 4.069 4.170 0.000 0.000 0.245 214 I C 2.327 178.424 176.117 -0.033 0.000 1.096 214 I CA 0.666 61.918 61.300 -0.081 0.000 1.408 214 I CB -0.199 37.647 38.000 -0.256 0.000 1.092 214 I HN 0.361 nan 8.210 nan 0.000 0.423 215 L N 1.105 122.327 121.223 -0.001 0.000 2.042 215 L HA -0.244 4.096 4.340 0.000 0.000 0.210 215 L C 1.799 178.664 176.870 -0.009 0.000 1.076 215 L CA 2.055 56.867 54.840 -0.046 0.000 0.749 215 L CB -0.766 41.300 42.059 0.011 0.000 0.893 215 L HN 0.164 nan 8.230 nan 0.000 0.432 216 D N -0.354 120.063 120.400 0.029 0.000 2.263 216 D HA -0.165 4.475 4.640 0.000 0.000 0.208 216 D C 2.099 178.322 176.300 -0.128 0.000 0.971 216 D CA 0.945 54.937 54.000 -0.014 0.000 0.867 216 D CB -0.016 40.799 40.800 0.026 0.000 0.929 216 D HN 0.433 nan 8.370 nan 0.000 0.492 217 K N -0.780 119.518 120.400 -0.170 0.000 2.217 217 K HA -0.098 4.222 4.320 0.000 0.000 0.202 217 K C 1.503 177.787 176.600 -0.528 0.000 1.051 217 K CA 0.754 56.834 56.287 -0.344 0.000 0.952 217 K CB 0.066 32.308 32.500 -0.430 0.000 0.736 217 K HN 0.270 nan 8.250 nan 0.000 0.453 218 Y N -0.603 119.498 120.300 -0.331 0.000 2.396 218 Y HA 0.198 4.748 4.550 0.000 0.000 0.292 218 Y C 0.469 176.042 175.900 -0.545 0.000 1.128 218 Y CA -0.150 57.655 58.100 -0.492 0.000 1.194 218 Y CB 0.707 38.793 38.460 -0.623 0.000 1.124 218 Y HN -0.092 nan 8.280 nan 0.000 0.543 219 I N -0.006 120.366 120.570 -0.330 0.000 2.715 219 I HA 0.405 4.575 4.170 0.000 0.000 0.288 219 I C -0.960 174.960 176.117 -0.329 0.000 1.371 219 I CA -0.595 60.504 61.300 -0.335 0.000 1.056 219 I CB 1.280 39.025 38.000 -0.425 0.000 1.339 219 I HN -0.013 nan 8.210 nan 0.000 0.425 220 S N 5.762 121.191 115.700 -0.452 0.000 2.638 220 S HA 0.863 5.333 4.470 0.000 0.000 0.274 220 S C -1.301 172.952 174.600 -0.578 0.000 1.157 220 S CA -0.673 56.962 58.200 -0.941 0.000 0.826 220 S CB 2.160 65.043 63.200 -0.528 0.000 1.139 220 S HN 0.824 nan 8.310 nan 0.000 0.474 221 Q N 0.135 119.574 119.800 -0.601 0.000 2.320 221 Q HA 0.478 4.818 4.340 0.000 0.000 0.272 221 Q C -1.875 174.196 176.000 0.119 0.000 1.023 221 Q CA -0.315 55.450 55.803 -0.063 0.000 0.855 221 Q CB 2.164 31.006 28.738 0.174 0.000 1.367 221 Q HN 0.839 nan 8.270 nan 0.000 0.406 222 E N 1.671 121.914 120.200 0.072 0.000 2.195 222 E HA 0.684 5.034 4.350 0.000 0.000 0.271 222 E C -1.109 175.412 176.600 -0.133 0.000 0.923 222 E CA -0.666 55.754 56.400 0.034 0.000 0.790 222 E CB 1.585 31.281 29.700 -0.007 0.000 1.155 222 E HN 0.723 nan 8.360 nan 0.000 0.402 223 A N 2.421 125.045 122.820 -0.326 0.000 2.548 223 A HA 0.420 4.740 4.320 0.000 0.000 0.247 223 A C 1.090 178.425 177.584 -0.415 0.000 1.067 223 A CA 0.917 52.480 52.037 -0.789 0.000 0.757 223 A CB -0.573 17.995 19.000 -0.721 0.000 0.996 223 A HN 0.984 nan 8.150 nan 0.000 0.504 224 G N 1.749 110.314 108.800 -0.393 0.000 2.213 224 G HA2 -0.134 3.826 3.960 0.000 0.000 0.226 224 G HA3 -0.134 3.826 3.960 0.000 0.000 0.226 224 G C 0.282 175.108 174.900 -0.123 0.000 0.992 224 G CA 0.277 45.254 45.100 -0.206 0.000 0.632 224 G HN 1.487 nan 8.290 nan 0.000 0.511 225 S N -0.463 115.170 115.700 -0.112 0.000 2.599 225 S HA 0.712 5.182 4.470 0.000 0.000 0.294 225 S C 0.472 175.081 174.600 0.015 0.000 1.094 225 S CA -0.276 57.900 58.200 -0.041 0.000 0.931 225 S CB 2.095 65.272 63.200 -0.038 0.000 1.093 225 S HN 1.467 nan 8.310 nan 0.000 0.488 226 C N 0.511 119.836 119.300 0.041 0.000 2.403 226 C HA 0.779 5.239 4.460 0.000 0.000 0.361 226 C C -2.716 172.329 174.990 0.092 0.000 1.274 226 C CA -1.933 57.142 59.018 0.094 0.000 2.433 226 C CB -0.515 27.283 27.740 0.096 0.000 2.323 226 C HN 0.532 nan 8.230 nan 0.000 0.614 227 P HA 0.424 nan 4.420 nan 0.000 0.272 227 P C -0.198 177.139 177.300 0.062 0.000 1.223 227 P CA 0.449 63.613 63.100 0.108 0.000 0.784 227 P CB 0.702 32.531 31.700 0.216 0.000 0.923 228 T N -1.879 112.667 114.554 -0.013 0.000 2.883 228 T HA 0.834 5.184 4.350 0.000 0.000 0.296 228 T C -0.183 174.447 174.700 -0.117 0.000 1.117 228 T CA -0.345 61.726 62.100 -0.047 0.000 1.006 228 T CB 1.742 70.575 68.868 -0.059 0.000 1.191 228 T HN 0.760 nan 8.240 nan 0.000 0.508 229 G N -0.259 108.461 108.800 -0.134 0.000 2.354 229 G HA2 0.166 4.126 3.960 0.000 0.000 0.582 229 G HA3 0.166 4.126 3.960 0.000 0.000 0.582 229 G C 0.321 175.080 174.900 -0.235 0.000 1.316 229 G CA -0.254 44.717 45.100 -0.215 0.000 0.995 229 G HN 1.179 nan 8.290 nan 0.000 0.573 230 V N 0.536 120.256 119.914 -0.323 0.000 2.324 230 V HA -0.086 4.034 4.120 0.000 0.000 0.250 230 V C 2.246 178.139 176.094 -0.336 0.000 1.060 230 V CA 2.207 64.320 62.300 -0.312 0.000 1.042 230 V CB -0.978 30.597 31.823 -0.413 0.000 0.650 230 V HN 0.518 nan 8.190 nan 0.000 0.450 234 F N 2.479 122.332 119.950 -0.161 0.000 2.163 234 F HA -0.119 4.408 4.527 0.000 0.000 0.297 234 F C 2.058 177.713 175.800 -0.242 0.000 1.094 234 F CA 1.781 59.669 58.000 -0.186 0.000 1.290 234 F CB 0.130 38.998 39.000 -0.220 0.000 1.017 234 F HN 0.000 nan 8.300 nan 0.000 0.483 235 V N -2.142 117.774 119.914 0.004 0.000 2.535 235 V HA -0.057 4.063 4.120 0.000 0.000 0.246 235 V C 2.035 178.143 176.094 0.023 0.000 1.045 235 V CA 1.580 63.835 62.300 -0.075 0.000 1.058 235 V CB -0.790 30.881 31.823 -0.253 0.000 0.689 235 V HN 0.241 nan 8.190 nan 0.000 0.461 236 E N 0.944 121.166 120.200 0.036 0.000 2.106 236 E HA -0.055 4.295 4.350 0.000 0.000 0.192 236 E C 2.271 178.912 176.600 0.069 0.000 0.984 236 E CA 1.443 57.913 56.400 0.115 0.000 0.806 236 E CB -0.256 29.520 29.700 0.127 0.000 0.750 236 E HN 0.554 nan 8.360 nan 0.000 0.458 237 V N 0.916 120.821 119.914 -0.014 0.000 3.444 237 V HA -0.116 4.004 4.120 0.000 0.000 0.271 237 V C 1.664 177.729 176.094 -0.048 0.000 1.188 237 V CA 1.145 63.422 62.300 -0.040 0.000 1.168 237 V CB -0.465 31.303 31.823 -0.093 0.000 0.810 237 V HN 0.121 nan 8.190 nan 0.000 0.500 238 R N -1.624 118.859 120.500 -0.028 0.000 2.531 238 R HA 0.160 4.500 4.340 0.000 0.000 0.316 238 R C 1.705 178.107 176.300 0.170 0.000 0.955 238 R CA -0.199 55.891 56.100 -0.017 0.000 1.120 238 R CB 0.363 30.510 30.300 -0.254 0.000 1.361 238 R HN 0.295 nan 8.270 nan 0.000 0.534 239 Q N 0.361 120.305 119.800 0.240 0.000 2.369 239 Q HA -0.086 4.254 4.340 0.000 0.000 0.206 239 Q C 1.993 178.172 176.000 0.299 0.000 0.963 239 Q CA 1.678 57.708 55.803 0.380 0.000 0.894 239 Q CB 0.196 29.106 28.738 0.287 0.000 0.965 239 Q HN 0.539 nan 8.270 nan 0.000 0.475 240 E N 1.360 121.671 120.200 0.186 0.000 2.150 240 E HA -0.150 4.200 4.350 0.000 0.000 0.193 240 E C 1.308 177.980 176.600 0.120 0.000 0.985 240 E CA 1.386 57.868 56.400 0.136 0.000 0.814 240 E CB -0.335 29.420 29.700 0.091 0.000 0.752 240 E HN 0.302 nan 8.360 nan 0.000 0.466 241 D N -1.281 119.175 120.400 0.093 0.000 2.347 241 D HA 0.063 4.703 4.640 0.000 0.000 0.215 241 D C 1.051 177.333 176.300 -0.031 0.000 0.976 241 D CA 0.158 54.163 54.000 0.008 0.000 0.884 241 D CB -0.080 40.717 40.800 -0.005 0.000 0.915 241 D HN 0.433 nan 8.370 nan 0.000 0.526 242 F N 0.794 120.818 119.950 0.124 0.000 2.569 242 F HA 0.085 4.612 4.527 0.000 0.000 0.295 242 F C 2.282 178.113 175.800 0.053 0.000 1.115 242 F CA 0.361 58.414 58.000 0.088 0.000 1.450 242 F CB 0.175 39.228 39.000 0.089 0.000 1.107 242 F HN -0.179 nan 8.300 nan 0.000 0.563 243 E N 0.474 120.815 120.200 0.236 0.000 2.028 243 E HA -0.170 4.180 4.350 0.000 0.000 0.191 243 E C 2.053 178.728 176.600 0.124 0.000 0.988 243 E CA 1.403 57.902 56.400 0.166 0.000 0.799 243 E CB -0.169 29.616 29.700 0.141 0.000 0.755 243 E HN 0.324 nan 8.360 nan 0.000 0.447 244 E N -0.446 119.810 120.200 0.093 0.000 2.171 244 E HA -0.179 4.171 4.350 0.000 0.000 0.197 244 E C 1.674 178.300 176.600 0.044 0.000 0.997 244 E CA 1.259 57.691 56.400 0.054 0.000 0.810 244 E CB 0.096 29.810 29.700 0.024 0.000 0.738 244 E HN 0.126 nan 8.360 nan 0.000 0.467 245 V N -0.564 119.386 119.914 0.059 0.000 3.608 245 V HA -0.058 4.062 4.120 0.000 0.000 0.269 245 V C 1.824 177.953 176.094 0.058 0.000 1.245 245 V CA 1.346 63.666 62.300 0.033 0.000 1.138 245 V CB -0.493 31.348 31.823 0.029 0.000 0.841 245 V HN 0.342 nan 8.190 nan 0.000 0.451 246 F N 0.096 120.115 119.950 0.114 0.000 2.274 246 F HA 0.408 4.935 4.527 0.000 0.000 0.288 246 F C 2.529 178.403 175.800 0.124 0.000 1.069 246 F CA 1.024 59.124 58.000 0.167 0.000 1.343 246 F CB -1.066 38.007 39.000 0.121 0.000 1.089 246 F HN 0.268 nan 8.300 nan 0.000 0.517 247 A N 0.743 123.621 122.820 0.098 0.000 1.986 247 A HA 0.149 4.469 4.320 0.000 0.000 0.220 247 A C 2.030 179.650 177.584 0.060 0.000 1.171 247 A CA 1.556 53.648 52.037 0.091 0.000 0.640 247 A CB -1.691 17.360 19.000 0.085 0.000 0.811 247 A HN 1.547 nan 8.150 nan 0.000 0.451 258 A N 1.024 123.810 122.820 -0.057 0.000 2.342 258 A HA 0.907 5.227 4.320 0.000 0.000 0.323 258 A C 0.326 177.879 177.584 -0.051 0.000 1.125 258 A CA 0.311 52.312 52.037 -0.061 0.000 0.785 258 A CB 0.854 19.803 19.000 -0.086 0.000 1.221 258 A HN 1.511 nan 8.150 nan 0.000 0.463 259 S N 0.463 116.136 115.700 -0.044 0.000 2.466 259 S HA 0.470 4.940 4.470 0.000 0.000 0.286 259 S C 1.351 175.930 174.600 -0.035 0.000 1.221 259 S CA 0.577 58.756 58.200 -0.035 0.000 1.091 259 S CB -0.477 62.707 63.200 -0.027 0.000 0.956 259 S HN 2.534 nan 8.310 nan 0.000 0.501 260 G N 1.232 110.013 108.800 -0.032 0.000 2.194 260 G HA2 0.169 4.129 3.960 0.000 0.000 0.236 260 G HA3 0.169 4.129 3.960 0.000 0.000 0.236 260 G C 0.425 175.306 174.900 -0.032 0.000 0.987 260 G CA 0.170 45.253 45.100 -0.028 0.000 0.635 260 G HN 1.995 nan 8.290 nan 0.000 0.520 261 A N 0.065 122.861 122.820 -0.041 0.000 2.388 261 A HA 0.767 5.087 4.320 0.000 0.000 0.257 261 A C 0.610 178.171 177.584 -0.038 0.000 1.095 261 A CA 0.996 53.005 52.037 -0.046 0.000 0.791 261 A CB 0.950 19.913 19.000 -0.063 0.000 1.029 261 A HN 1.799 nan 8.150 nan 0.000 0.489 262 S N 1.472 117.152 115.700 -0.033 0.000 2.594 262 S HA 0.569 5.040 4.470 0.000 0.000 0.296 262 S C -1.235 173.349 174.600 -0.026 0.000 1.124 262 S CA -0.505 57.678 58.200 -0.028 0.000 1.011 262 S CB 1.061 64.252 63.200 -0.016 0.000 1.016 262 S HN 0.940 nan 8.310 nan 0.000 0.485 263 V N 4.426 124.319 119.914 -0.034 0.000 2.357 263 V HA 0.439 4.559 4.120 0.000 0.000 0.281 263 V C 0.617 176.691 176.094 -0.033 0.000 1.015 263 V CA -0.794 61.487 62.300 -0.031 0.000 0.827 263 V CB 0.872 32.666 31.823 -0.049 0.000 1.018 263 V HN 1.011 nan 8.190 nan 0.000 0.432 264 S N 3.898 119.597 115.700 -0.003 0.000 2.553 264 S HA 0.076 4.546 4.470 0.000 0.000 0.293 264 S C 1.605 176.180 174.600 -0.042 0.000 1.296 264 S CA 0.689 58.895 58.200 0.011 0.000 1.046 264 S CB 0.980 64.247 63.200 0.113 0.000 0.810 264 S HN 1.068 nan 8.310 nan 0.000 0.505 265 G N 2.445 111.155 108.800 -0.151 0.000 2.650 265 G HA2 -0.022 3.938 3.960 0.000 0.000 0.214 265 G HA3 -0.022 3.938 3.960 0.000 0.000 0.214 265 G C 0.537 175.247 174.900 -0.317 0.000 1.136 265 G CA 0.239 45.164 45.100 -0.292 0.000 0.789 265 G HN 0.832 nan 8.290 nan 0.000 0.536 266 Y N 0.783 121.106 120.300 0.039 0.000 2.493 266 Y HA 0.573 5.123 4.550 0.000 0.000 0.275 266 Y C 1.440 177.405 175.900 0.108 0.000 1.183 266 Y CA -0.780 57.365 58.100 0.076 0.000 1.258 266 Y CB 0.100 38.629 38.460 0.115 0.000 1.108 266 Y HN 0.212 nan 8.280 nan 0.000 0.521 267 A N 0.029 122.948 122.820 0.164 0.000 2.295 267 A HA 0.628 4.948 4.320 0.000 0.000 0.318 267 A C -0.516 177.089 177.584 0.035 0.000 1.134 267 A CA -0.558 51.569 52.037 0.151 0.000 0.827 267 A CB 0.569 19.614 19.000 0.076 0.000 1.136 267 A HN -0.023 nan 8.150 nan 0.000 0.493 268 V N 3.278 123.153 119.914 -0.065 0.000 2.461 268 V HA 0.247 4.367 4.120 0.000 0.000 0.275 268 V C -0.327 175.560 176.094 -0.345 0.000 1.047 268 V CA -0.049 62.038 62.300 -0.354 0.000 0.955 268 V CB 0.715 32.028 31.823 -0.850 0.000 0.988 268 V HN 0.590 nan 8.190 nan 0.000 0.471 269 I N 5.617 126.023 120.570 -0.273 0.000 2.439 269 I HA 0.552 4.722 4.170 0.000 0.000 0.285 269 I C -0.199 175.793 176.117 -0.207 0.000 1.021 269 I CA -0.476 60.698 61.300 -0.209 0.000 1.091 269 I CB 1.494 39.415 38.000 -0.132 0.000 1.242 269 I HN 0.628 nan 8.210 nan 0.000 0.439 270 K N 3.057 123.334 120.400 -0.205 0.000 2.482 270 K HA 0.688 5.008 4.320 0.000 0.000 0.257 270 K C 0.532 177.079 176.600 -0.089 0.000 0.969 270 K CA -0.001 56.187 56.287 -0.166 0.000 0.842 270 K CB 2.530 34.887 32.500 -0.237 0.000 1.359 270 K HN 0.718 nan 8.250 nan 0.000 0.441 271 G N 2.118 110.881 108.800 -0.061 0.000 2.614 271 G HA2 -0.345 3.615 3.960 0.000 0.000 0.303 271 G HA3 -0.345 3.615 3.960 0.000 0.000 0.303 271 G C -0.052 174.836 174.900 -0.021 0.000 1.270 271 G CA 0.726 45.809 45.100 -0.029 0.000 0.988 271 G HN 0.745 nan 8.290 nan 0.000 0.551 272 D N 1.248 121.649 120.400 0.002 0.000 2.881 272 D HA 0.407 5.047 4.640 0.000 0.000 0.240 272 D C 0.934 177.252 176.300 0.030 0.000 1.249 272 D CA 0.415 54.426 54.000 0.017 0.000 0.839 272 D CB -0.750 40.069 40.800 0.032 0.000 1.042 272 D HN 0.379 nan 8.370 nan 0.000 0.475 273 T N 0.006 114.559 114.554 -0.002 0.000 2.888 273 T HA 0.221 4.571 4.350 0.000 0.000 0.301 273 T C 0.066 174.734 174.700 -0.055 0.000 1.001 273 T CA -0.153 61.936 62.100 -0.017 0.000 1.147 273 T CB 1.353 70.193 68.868 -0.047 0.000 0.931 273 T HN -0.114 nan 8.240 nan 0.000 0.541 274 V N 5.484 125.331 119.914 -0.111 0.000 2.407 274 V HA 0.353 4.473 4.120 0.000 0.000 0.291 274 V C -0.287 175.589 176.094 -0.364 0.000 1.018 274 V CA -0.899 61.252 62.300 -0.249 0.000 0.842 274 V CB 1.510 33.111 31.823 -0.369 0.000 0.996 274 V HN 0.715 nan 8.190 nan 0.000 0.426 275 I N 4.729 125.141 120.570 -0.264 0.000 2.307 275 I HA 0.417 4.587 4.170 0.000 0.000 0.289 275 I C 1.083 177.041 176.117 -0.264 0.000 1.021 275 I CA 0.338 61.494 61.300 -0.240 0.000 1.224 275 I CB 1.023 38.935 38.000 -0.147 0.000 1.376 275 I HN 0.694 nan 8.210 nan 0.000 0.470 276 G N 5.724 114.322 108.800 -0.337 0.000 2.588 276 G HA2 0.220 4.181 3.960 0.000 0.000 0.278 276 G HA3 0.220 4.181 3.960 0.000 0.000 0.278 276 G C -0.069 174.735 174.900 -0.161 0.000 1.307 276 G CA -0.497 44.431 45.100 -0.286 0.000 1.016 276 G HN 0.611 nan 8.290 nan 0.000 0.503 277 E N 0.370 120.501 120.200 -0.116 0.000 2.392 277 E HA 0.049 4.399 4.350 0.000 0.000 0.264 277 E C 0.028 176.593 176.600 -0.059 0.000 1.024 277 E CA -0.056 56.301 56.400 -0.072 0.000 0.903 277 E CB 0.371 30.042 29.700 -0.047 0.000 0.963 277 E HN 0.458 nan 8.360 nan 0.000 0.432 278 N N 0.006 118.678 118.700 -0.047 0.000 2.800 278 N HA -0.166 4.574 4.740 0.000 0.000 0.250 278 N C -0.968 174.520 175.510 -0.037 0.000 1.078 278 N CA 0.521 53.550 53.050 -0.035 0.000 0.804 278 N CB -1.295 37.176 38.487 -0.026 0.000 1.135 278 N HN 0.151 nan 8.380 nan 0.000 0.565 279 V N 1.501 121.384 119.914 -0.052 0.000 2.455 279 V HA 0.258 4.378 4.120 0.000 0.000 0.273 279 V C 0.507 176.580 176.094 -0.035 0.000 1.045 279 V CA -0.528 61.742 62.300 -0.051 0.000 0.976 279 V CB 1.340 33.114 31.823 -0.083 0.000 0.993 279 V HN 0.196 nan 8.190 nan 0.000 0.475 280 L N 7.704 128.916 121.223 -0.019 0.000 2.287 280 L HA 0.627 4.967 4.340 0.000 0.000 0.287 280 L C -0.443 176.430 176.870 0.006 0.000 1.022 280 L CA 0.218 55.056 54.840 -0.003 0.000 0.814 280 L CB 1.563 43.627 42.059 0.009 0.000 1.217 280 L HN 0.407 nan 8.230 nan 0.000 0.420 281 V N 4.832 124.751 119.914 0.009 0.000 2.407 281 V HA 0.552 4.672 4.120 0.000 0.000 0.291 281 V C 0.233 176.355 176.094 0.046 0.000 1.018 281 V CA -0.383 61.931 62.300 0.022 0.000 0.842 281 V CB 1.262 33.087 31.823 0.003 0.000 0.996 281 V HN 0.919 nan 8.190 nan 0.000 0.426 282 S N 3.355 119.098 115.700 0.072 0.000 2.713 282 S HA 0.459 4.929 4.470 0.000 0.000 0.277 282 S C -0.126 174.550 174.600 0.127 0.000 1.168 282 S CA -0.835 57.429 58.200 0.107 0.000 0.994 282 S CB 0.883 64.162 63.200 0.132 0.000 1.054 282 S HN 0.828 nan 8.310 nan 0.000 0.555 283 Q N 0.578 120.473 119.800 0.159 0.000 2.392 283 Q HA 0.404 4.744 4.340 0.000 0.000 0.262 283 Q C -0.136 175.927 176.000 0.105 0.000 1.003 283 Q CA -0.553 55.358 55.803 0.180 0.000 0.888 283 Q CB 0.198 29.072 28.738 0.226 0.000 1.260 283 Q HN 0.429 nan 8.270 nan 0.000 0.435 284 R N -1.732 118.826 120.500 0.096 0.000 3.994 284 R HA -0.196 4.144 4.340 0.000 0.000 0.403 284 R C -0.471 175.896 176.300 0.112 0.000 1.126 284 R CA 1.100 57.150 56.100 -0.083 0.000 1.143 284 R CB -2.509 27.619 30.300 -0.286 0.000 1.695 284 R HN 0.894 nan 8.270 nan 0.000 0.555 285 A N 0.664 123.585 122.820 0.169 0.000 2.425 285 A HA 0.400 4.720 4.320 0.000 0.000 0.249 285 A C -0.529 177.179 177.584 0.207 0.000 1.084 285 A CA 0.076 52.198 52.037 0.142 0.000 0.781 285 A CB 0.189 19.248 19.000 0.098 0.000 1.019 285 A HN 0.269 nan 8.150 nan 0.000 0.490 286 Y N 2.897 123.169 120.300 -0.047 0.000 2.327 286 Y HA 0.541 5.091 4.550 0.000 0.000 0.325 286 Y C -1.102 174.790 175.900 -0.013 0.000 0.999 286 Y CA -0.841 57.199 58.100 -0.101 0.000 1.195 286 Y CB 1.179 39.479 38.460 -0.266 0.000 1.132 286 Y HN 0.539 nan 8.280 nan 0.000 0.455 287 L N 5.820 126.977 121.223 -0.110 0.000 2.333 287 L HA 0.463 4.803 4.340 0.000 0.000 0.280 287 L C -1.203 175.600 176.870 -0.113 0.000 1.004 287 L CA -0.754 54.078 54.840 -0.014 0.000 0.820 287 L CB 1.891 43.935 42.059 -0.026 0.000 1.247 287 L HN 0.547 nan 8.230 nan 0.000 0.416 288 D N 3.906 124.333 120.400 0.045 0.000 2.575 288 D HA 0.225 4.865 4.640 0.000 0.000 0.250 288 D C -0.214 176.126 176.300 0.067 0.000 1.279 288 D CA -0.269 53.750 54.000 0.032 0.000 0.925 288 D CB 0.844 41.730 40.800 0.144 0.000 1.261 288 D HN 0.434 nan 8.370 nan 0.000 0.567 289 N N 1.664 120.385 118.700 0.034 0.000 2.738 289 N HA -0.162 4.578 4.740 0.000 0.000 0.249 289 N C -1.124 174.438 175.510 0.086 0.000 1.047 289 N CA 1.007 54.090 53.050 0.054 0.000 0.707 289 N CB -1.127 37.392 38.487 0.053 0.000 0.937 289 N HN 0.482 nan 8.380 nan 0.000 0.545 290 A N -0.475 122.394 122.820 0.081 0.000 2.271 290 A HA 0.582 4.902 4.320 0.000 0.000 0.317 290 A C -0.000 177.664 177.584 0.134 0.000 1.245 290 A CA -0.599 51.505 52.037 0.112 0.000 0.857 290 A CB 0.792 19.845 19.000 0.087 0.000 1.175 290 A HN 0.388 nan 8.150 nan 0.000 0.512 294 K N 0.070 120.446 120.400 -0.039 0.000 2.473 294 K HA 0.345 4.665 4.320 0.000 0.000 0.277 294 K C 1.440 178.037 176.600 -0.006 0.000 1.052 294 K CA 1.880 58.148 56.287 -0.031 0.000 1.114 294 K CB -0.141 32.359 32.500 -0.000 0.000 0.869 294 K HN 1.977 nan 8.250 nan 0.000 0.481 295 G N 2.333 111.120 108.800 -0.022 0.000 2.213 295 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 295 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 295 G C 0.102 174.995 174.900 -0.010 0.000 0.991 295 G CA 0.143 45.235 45.100 -0.013 0.000 0.629 295 G HN 0.655 nan 8.290 nan 0.000 0.517 296 S N 0.511 116.208 115.700 -0.006 0.000 2.572 296 S HA 0.442 4.912 4.470 0.000 0.000 0.267 296 S C 0.237 174.834 174.600 -0.003 0.000 1.361 296 S CA 0.595 58.798 58.200 0.006 0.000 1.009 296 S CB 1.075 64.288 63.200 0.021 0.000 0.888 296 S HN 0.720 nan 8.310 nan 0.000 0.553 297 N N 0.431 119.135 118.700 0.007 0.000 2.599 297 N HA 0.340 5.080 4.740 0.000 0.000 0.283 297 N C -1.338 174.181 175.510 0.016 0.000 1.160 297 N CA -0.367 52.686 53.050 0.005 0.000 0.869 297 N CB 1.412 39.895 38.487 -0.007 0.000 1.448 297 N HN 0.635 nan 8.380 nan 0.000 0.535 298 A N 3.066 125.900 122.820 0.022 0.000 2.301 298 A HA 0.549 4.869 4.320 0.000 0.000 0.298 298 A C 0.066 177.666 177.584 0.027 0.000 1.185 298 A CA -0.326 51.731 52.037 0.035 0.000 0.830 298 A CB 0.608 19.637 19.000 0.049 0.000 1.112 298 A HN 0.683 nan 8.150 nan 0.000 0.508 299 Q N 1.051 120.852 119.800 0.001 0.000 2.306 299 Q HA 0.371 4.711 4.340 0.000 0.000 0.269 299 Q C -0.888 175.136 176.000 0.040 0.000 1.053 299 Q CA -1.019 54.765 55.803 -0.033 0.000 0.879 299 Q CB 1.007 29.588 28.738 -0.262 0.000 1.344 299 Q HN 0.766 nan 8.270 nan 0.000 0.464 300 E N 1.324 121.608 120.200 0.141 0.000 2.568 300 E HA -0.131 4.219 4.350 0.000 0.000 0.262 300 E C -0.425 176.356 176.600 0.302 0.000 0.961 300 E CA 0.667 57.213 56.400 0.243 0.000 0.945 300 E CB -0.065 29.824 29.700 0.314 0.000 0.924 300 E HN 0.511 nan 8.360 nan 0.000 0.467 301 N N -0.748 118.043 118.700 0.151 0.000 2.828 301 N HA -0.204 4.536 4.740 0.000 0.000 0.248 301 N C -0.722 174.930 175.510 0.237 0.000 1.044 301 N CA 1.138 54.291 53.050 0.171 0.000 0.851 301 N CB -1.912 36.743 38.487 0.281 0.000 1.136 301 N HN 0.635 nan 8.380 nan 0.000 0.572 302 C N -0.633 118.755 119.300 0.146 0.000 2.364 302 C HA 0.763 5.223 4.460 0.000 0.000 0.356 302 C C -0.012 175.037 174.990 0.097 0.000 1.201 302 C CA -1.105 58.044 59.018 0.218 0.000 2.227 302 C CB 0.140 27.973 27.740 0.155 0.000 2.387 302 C HN 0.227 nan 8.230 nan 0.000 0.546 303 Y N 2.235 122.704 120.300 0.281 0.000 2.376 303 Y HA 0.722 5.272 4.550 0.000 0.000 0.340 303 Y C 0.180 176.238 175.900 0.262 0.000 0.965 303 Y CA -1.155 57.146 58.100 0.336 0.000 1.078 303 Y CB 1.184 39.894 38.460 0.417 0.000 1.193 303 Y HN 0.603 nan 8.280 nan 0.000 0.452 304 I N 5.473 126.274 120.570 0.384 0.000 2.439 304 I HA 0.469 4.639 4.170 0.000 0.000 0.283 304 I C -0.990 175.283 176.117 0.260 0.000 1.023 304 I CA -0.380 61.078 61.300 0.263 0.000 1.100 304 I CB 1.278 39.385 38.000 0.178 0.000 1.238 304 I HN 0.452 nan 8.210 nan 0.000 0.445 305 I N 5.859 126.569 120.570 0.232 0.000 2.498 305 I HA 0.355 4.525 4.170 0.000 0.000 0.290 305 I C -0.181 176.013 176.117 0.128 0.000 1.032 305 I CA -0.769 60.652 61.300 0.203 0.000 1.073 305 I CB 1.702 39.851 38.000 0.247 0.000 1.251 305 I HN 0.530 nan 8.210 nan 0.000 0.426 306 N N 2.785 121.548 118.700 0.105 0.000 2.708 306 N HA -0.181 4.559 4.740 0.000 0.000 0.251 306 N C -0.784 174.761 175.510 0.059 0.000 1.017 306 N CA 0.838 53.930 53.050 0.069 0.000 0.742 306 N CB -0.899 37.620 38.487 0.052 0.000 0.943 306 N HN 0.578 nan 8.380 nan 0.000 0.539 307 S N -0.390 115.360 115.700 0.084 0.000 2.599 307 S HA 0.594 5.064 4.470 0.000 0.000 0.294 307 S C 0.125 174.795 174.600 0.117 0.000 1.094 307 S CA -0.957 57.292 58.200 0.081 0.000 0.931 307 S CB 3.161 66.416 63.200 0.092 0.000 1.093 307 S HN 0.349 nan 8.310 nan 0.000 0.488 308 R N 1.435 121.992 120.500 0.095 0.000 2.439 308 R HA 0.548 4.888 4.340 0.000 0.000 0.310 308 R C -2.020 174.441 176.300 0.268 0.000 0.955 308 R CA -0.653 55.536 56.100 0.148 0.000 0.853 308 R CB 0.402 30.573 30.300 -0.215 0.000 1.171 308 R HN 0.417 nan 8.270 nan 0.000 0.449 309 L N 4.318 125.753 121.223 0.354 0.000 2.298 309 L HA 0.292 4.632 4.340 0.000 0.000 0.284 309 L C 1.112 178.211 176.870 0.381 0.000 1.013 309 L CA -0.117 54.898 54.840 0.292 0.000 0.824 309 L CB 1.718 43.894 42.059 0.196 0.000 1.221 309 L HN 0.675 nan 8.230 nan 0.000 0.418 310 E N 2.423 122.803 120.200 0.299 0.000 2.150 310 E HA 0.003 4.353 4.350 0.000 0.000 0.193 310 E C 0.245 177.014 176.600 0.282 0.000 0.985 310 E CA 0.668 57.254 56.400 0.311 0.000 0.814 310 E CB 0.208 30.011 29.700 0.171 0.000 0.752 310 E HN 0.438 nan 8.360 nan 0.000 0.466 311 R N -1.298 119.309 120.500 0.179 0.000 6.002 311 R HA -0.028 4.312 4.340 0.000 0.000 0.245 311 R C -1.018 175.325 176.300 0.071 0.000 0.923 311 R CA 0.192 56.359 56.100 0.112 0.000 1.578 311 R CB -0.233 30.129 30.300 0.103 0.000 1.179 311 R HN 0.061 nan 8.270 nan 0.000 0.755 312 N N 0.236 118.963 118.700 0.045 0.000 2.753 312 N HA -0.218 4.522 4.740 0.000 0.000 0.251 312 N C -0.834 174.690 175.510 0.024 0.000 1.097 312 N CA 1.298 54.361 53.050 0.022 0.000 0.786 312 N CB -1.065 37.432 38.487 0.016 0.000 1.137 312 N HN 0.418 nan 8.380 nan 0.000 0.566 313 C N 0.820 120.148 119.300 0.047 0.000 2.514 313 C HA 0.493 4.953 4.460 0.000 0.000 0.392 313 C C 1.015 176.036 174.990 0.053 0.000 1.294 313 C CA -0.720 58.336 59.018 0.062 0.000 1.957 313 C CB 0.296 28.086 27.740 0.085 0.000 2.541 313 C HN 0.084 nan 8.230 nan 0.000 0.569 314 V N 3.953 123.910 119.914 0.071 0.000 2.459 314 V HA 0.473 4.593 4.120 0.000 0.000 0.295 314 V C 0.109 176.302 176.094 0.166 0.000 1.029 314 V CA -0.091 62.252 62.300 0.073 0.000 0.874 314 V CB 1.972 33.775 31.823 -0.033 0.000 0.985 314 V HN 0.992 nan 8.190 nan 0.000 0.438 315 T N 4.452 119.063 114.554 0.095 0.000 2.809 315 T HA 0.650 5.000 4.350 0.000 0.000 0.296 315 T C 0.277 174.976 174.700 -0.000 0.000 1.015 315 T CA -0.195 61.948 62.100 0.071 0.000 0.954 315 T CB 1.404 70.316 68.868 0.074 0.000 0.950 315 T HN 0.903 nan 8.240 nan 0.000 0.450 316 A N 2.958 125.743 122.820 -0.057 0.000 2.327 316 A HA 0.377 4.697 4.320 0.000 0.000 0.255 316 A C 0.379 177.869 177.584 -0.157 0.000 1.099 316 A CA -0.487 51.392 52.037 -0.265 0.000 0.801 316 A CB -0.019 18.631 19.000 -0.583 0.000 1.062 316 A HN 0.841 nan 8.150 nan 0.000 0.496 317 H N -0.389 118.669 119.070 -0.021 0.000 3.001 317 H HA 0.214 4.770 4.556 0.000 0.000 0.334 317 H C 1.577 177.098 175.328 0.321 0.000 1.034 317 H CA 1.692 57.881 56.048 0.235 0.000 1.420 317 H CB 0.307 30.316 29.762 0.412 0.000 1.405 317 H HN 1.275 nan 8.280 nan 0.000 0.593 318 G N 2.303 111.372 108.800 0.448 0.000 2.212 318 G HA2 -0.269 3.691 3.960 0.000 0.000 0.266 318 G HA3 -0.269 3.691 3.960 0.000 0.000 0.266 318 G C 0.848 175.968 174.900 0.367 0.000 0.978 318 G CA 0.213 45.582 45.100 0.448 0.000 0.632 318 G HN 0.999 nan 8.290 nan 0.000 0.537 319 G N 0.423 109.392 108.800 0.282 0.000 2.313 319 G HA2 0.452 4.412 3.960 0.000 0.000 0.250 319 G HA3 0.452 4.412 3.960 0.000 0.000 0.250 319 G C 0.000 175.053 174.900 0.255 0.000 1.281 319 G CA 0.267 45.487 45.100 0.199 0.000 0.917 319 G HN 0.555 nan 8.290 nan 0.000 0.501 320 K N 2.366 122.862 120.400 0.160 0.000 2.413 320 K HA 0.491 4.811 4.320 0.000 0.000 0.257 320 K C -0.782 175.798 176.600 -0.033 0.000 0.946 320 K CA -0.503 55.842 56.287 0.096 0.000 0.823 320 K CB 2.471 34.896 32.500 -0.125 0.000 1.109 320 K HN 0.357 nan 8.250 nan 0.000 0.427 321 I N 4.704 125.301 120.570 0.045 0.000 2.439 321 I HA 0.351 4.521 4.170 0.000 0.000 0.285 321 I C -1.103 175.029 176.117 0.025 0.000 1.021 321 I CA -1.000 60.295 61.300 -0.008 0.000 1.091 321 I CB 1.270 39.298 38.000 0.047 0.000 1.242 321 I HN 0.426 nan 8.210 nan 0.000 0.439 322 I N 6.002 126.531 120.570 -0.067 0.000 2.439 322 I HA 0.388 4.558 4.170 0.000 0.000 0.285 322 I C 0.010 176.107 176.117 -0.033 0.000 1.021 322 I CA -0.433 60.858 61.300 -0.015 0.000 1.091 322 I CB 1.217 39.204 38.000 -0.022 0.000 1.242 322 I HN 0.461 nan 8.210 nan 0.000 0.439 323 N N 3.569 122.275 118.700 0.009 0.000 2.756 323 N HA -0.159 4.581 4.740 0.000 0.000 0.248 323 N C -0.618 174.885 175.510 -0.012 0.000 1.062 323 N CA 0.975 54.025 53.050 -0.001 0.000 0.696 323 N CB -0.570 37.911 38.487 -0.009 0.000 0.946 323 N HN 0.822 nan 8.380 nan 0.000 0.548 324 A N 0.023 122.848 122.820 0.008 0.000 2.413 324 A HA 0.650 4.970 4.320 0.000 0.000 0.307 324 A C -0.683 176.956 177.584 0.092 0.000 1.087 324 A CA -0.596 51.454 52.037 0.022 0.000 0.750 324 A CB 1.600 20.596 19.000 -0.007 0.000 1.296 324 A HN 0.425 nan 8.150 nan 0.000 0.423 325 H N 1.969 121.016 119.070 -0.039 0.000 2.685 325 H HA 0.558 5.114 4.556 0.000 0.000 0.307 325 H C -1.686 173.623 175.328 -0.031 0.000 1.017 325 H CA -0.725 55.301 56.048 -0.037 0.000 1.237 325 H CB 0.608 30.333 29.762 -0.062 0.000 1.409 325 H HN 0.435 nan 8.280 nan 0.000 0.488 326 L N 4.514 125.823 121.223 0.144 0.000 2.322 326 L HA 0.378 4.718 4.340 0.000 0.000 0.279 326 L C 1.103 177.956 176.870 -0.028 0.000 1.036 326 L CA 0.029 54.876 54.840 0.010 0.000 0.807 326 L CB 1.737 43.832 42.059 0.060 0.000 1.226 326 L HN 0.790 nan 8.230 nan 0.000 0.433 327 G N 0.630 109.372 108.800 -0.097 0.000 2.783 327 G HA2 0.146 4.106 3.960 0.000 0.000 0.182 327 G HA3 0.146 4.106 3.960 0.000 0.000 0.182 327 G C -0.505 174.402 174.900 0.011 0.000 1.516 327 G CA -0.147 44.906 45.100 -0.078 0.000 1.079 327 G HN 0.529 nan 8.290 nan 0.000 0.573 331 F N 5.696 125.644 119.950 -0.005 0.000 2.361 331 F HA 0.673 5.200 4.527 0.000 0.000 0.364 331 F C 0.030 175.807 175.800 -0.039 0.000 1.117 331 F CA -0.670 57.318 58.000 -0.019 0.000 1.071 331 F CB 1.123 40.120 39.000 -0.005 0.000 1.188 331 F HN 0.418 nan 8.300 nan 0.000 0.464 332 T N 5.752 120.323 114.554 0.027 0.000 2.753 332 T HA 0.497 4.847 4.350 0.000 0.000 0.297 332 T C 0.563 175.058 174.700 -0.342 0.000 0.981 332 T CA -0.432 61.574 62.100 -0.157 0.000 0.956 332 T CB 0.700 69.551 68.868 -0.029 0.000 0.936 332 T HN 0.827 nan 8.240 nan 0.000 0.463 333 G N 1.970 110.488 108.800 -0.471 0.000 2.594 333 G HA2 0.423 4.383 3.960 0.000 0.000 0.243 333 G HA3 0.423 4.383 3.960 0.000 0.000 0.243 333 G C -0.172 174.642 174.900 -0.143 0.000 1.229 333 G CA -0.651 44.181 45.100 -0.448 0.000 0.843 333 G HN 0.628 nan 8.290 nan 0.000 0.578 334 F N 0.765 120.698 119.950 -0.028 0.000 2.413 334 F HA -0.147 4.380 4.527 0.000 0.000 0.416 334 F C 1.508 177.408 175.800 0.167 0.000 0.949 334 F CA 1.439 59.521 58.000 0.136 0.000 1.162 334 F CB 0.010 39.153 39.000 0.238 0.000 0.897 334 F HN 0.549 nan 8.300 nan 0.000 0.540 335 N N -0.004 118.913 118.700 0.362 0.000 2.828 335 N HA -0.229 4.511 4.740 0.000 0.000 0.248 335 N C -0.129 175.507 175.510 0.209 0.000 1.044 335 N CA 0.996 54.194 53.050 0.246 0.000 0.851 335 N CB -1.302 37.164 38.487 -0.035 0.000 1.136 335 N HN 0.444 nan 8.380 nan 0.000 0.572 336 S N 0.132 115.942 115.700 0.184 0.000 2.560 336 S HA 0.250 4.720 4.470 0.000 0.000 0.284 336 S C -0.047 174.653 174.600 0.166 0.000 1.327 336 S CA -0.060 58.235 58.200 0.159 0.000 1.055 336 S CB 0.467 63.704 63.200 0.062 0.000 0.868 336 S HN 0.295 nan 8.310 nan 0.000 0.506 337 F N 4.179 124.100 119.950 -0.049 0.000 2.430 337 F HA 0.455 4.982 4.527 0.000 0.000 0.362 337 F C -1.015 174.703 175.800 -0.136 0.000 1.103 337 F CA -0.868 57.036 58.000 -0.161 0.000 1.045 337 F CB 0.373 39.218 39.000 -0.258 0.000 1.276 337 F HN 0.361 nan 8.300 nan 0.000 0.444 338 L N 6.415 127.371 121.223 -0.444 0.000 2.371 338 L HA 0.405 4.745 4.340 0.000 0.000 0.262 338 L C -0.522 176.058 176.870 -0.482 0.000 1.054 338 L CA -0.368 54.254 54.840 -0.364 0.000 0.924 338 L CB 1.185 43.129 42.059 -0.191 0.000 1.295 338 L HN 0.561 nan 8.230 nan 0.000 0.441 339 Q N 2.020 121.471 119.800 -0.581 0.000 2.400 339 Q HA 0.526 4.866 4.340 0.000 0.000 0.255 339 Q C 0.038 175.905 176.000 -0.221 0.000 1.008 339 Q CA -0.412 55.109 55.803 -0.470 0.000 0.841 339 Q CB 1.750 30.125 28.738 -0.604 0.000 1.220 339 Q HN 0.673 nan 8.270 nan 0.000 0.474 340 G N 1.526 110.235 108.800 -0.153 0.000 2.531 340 G HA2 0.594 4.554 3.960 0.000 0.000 0.313 340 G HA3 0.594 4.554 3.960 0.000 0.000 0.313 340 G C -0.595 174.272 174.900 -0.054 0.000 1.238 340 G CA -0.096 44.950 45.100 -0.090 0.000 0.994 340 G HN 0.690 nan 8.290 nan 0.000 0.493 341 S N -2.184 113.496 115.700 -0.034 0.000 2.851 341 S HA 0.400 4.870 4.470 0.000 0.000 0.313 341 S C 0.784 175.376 174.600 -0.013 0.000 1.163 341 S CA -0.158 58.033 58.200 -0.014 0.000 0.850 341 S CB 1.773 64.970 63.200 -0.005 0.000 1.245 341 S HN 0.617 nan 8.310 nan 0.000 0.558 342 E N 0.236 120.432 120.200 -0.007 0.000 2.216 342 E HA -0.033 4.317 4.350 0.000 0.000 0.192 342 E C 1.269 177.861 176.600 -0.013 0.000 0.988 342 E CA 1.223 57.618 56.400 -0.010 0.000 0.834 342 E CB -0.081 29.616 29.700 -0.005 0.000 0.772 342 E HN 0.663 nan 8.360 nan 0.000 0.479 343 S N -0.640 115.053 115.700 -0.011 0.000 2.486 343 S HA 0.122 4.592 4.470 0.000 0.000 0.220 343 S C 0.783 175.372 174.600 -0.018 0.000 1.011 343 S CA -0.159 58.033 58.200 -0.013 0.000 0.921 343 S CB 0.827 64.022 63.200 -0.009 0.000 0.785 343 S HN -0.073 nan 8.310 nan 0.000 0.517 344 S N 3.085 118.772 115.700 -0.022 0.000 2.112 344 S HA 0.346 4.816 4.470 0.000 0.000 0.151 344 S C -2.866 171.711 174.600 -0.039 0.000 1.723 344 S CA -1.085 57.096 58.200 -0.031 0.000 1.263 344 S CB 1.073 64.253 63.200 -0.032 0.000 1.194 344 S HN 0.247 nan 8.310 nan 0.000 0.419 345 P HA 0.251 nan 4.420 nan 0.000 0.275 345 P C -0.691 176.582 177.300 -0.046 0.000 1.227 345 P CA -0.663 62.417 63.100 -0.034 0.000 0.781 345 P CB 0.723 32.409 31.700 -0.023 0.000 0.906 346 L N 3.548 124.742 121.223 -0.047 0.000 2.282 346 L HA 0.438 4.778 4.340 0.000 0.000 0.288 346 L C -0.189 176.655 176.870 -0.044 0.000 1.033 346 L CA -0.053 54.748 54.840 -0.065 0.000 0.807 346 L CB 0.590 42.597 42.059 -0.086 0.000 1.209 346 L HN 0.239 nan 8.230 nan 0.000 0.423 347 K N 6.399 126.756 120.400 -0.072 0.000 2.270 347 K HA 0.630 4.950 4.320 0.000 0.000 0.255 347 K C -1.351 175.172 176.600 -0.128 0.000 0.936 347 K CA -0.591 55.641 56.287 -0.092 0.000 0.809 347 K CB 2.125 34.562 32.500 -0.105 0.000 1.131 347 K HN 0.567 nan 8.250 nan 0.000 0.427 348 I N 1.678 122.165 120.570 -0.139 0.000 2.447 348 I HA 0.250 4.420 4.170 0.000 0.000 0.287 348 I C 0.545 176.573 176.117 -0.148 0.000 1.023 348 I CA -0.903 60.315 61.300 -0.137 0.000 1.083 348 I CB 1.974 39.913 38.000 -0.101 0.000 1.245 348 I HN 0.637 nan 8.210 nan 0.000 0.434 349 G N 3.586 112.297 108.800 -0.149 0.000 2.569 349 G HA2 0.152 4.112 3.960 0.000 0.000 0.249 349 G HA3 0.152 4.112 3.960 0.000 0.000 0.249 349 G C -0.300 174.549 174.900 -0.084 0.000 1.216 349 G CA -0.423 44.599 45.100 -0.131 0.000 0.845 349 G HN 0.586 nan 8.290 nan 0.000 0.568 350 D N -0.093 120.270 120.400 -0.062 0.000 2.648 350 D HA 0.251 4.891 4.640 0.000 0.000 0.229 350 D C 1.498 177.807 176.300 0.016 0.000 1.119 350 D CA 1.945 55.936 54.000 -0.015 0.000 0.850 350 D CB 0.570 41.368 40.800 -0.004 0.000 1.169 350 D HN 0.952 nan 8.370 nan 0.000 0.489 351 G N 1.502 110.339 108.800 0.062 0.000 2.179 351 G HA2 -0.328 3.632 3.960 0.000 0.000 0.260 351 G HA3 -0.328 3.632 3.960 0.000 0.000 0.260 351 G C 0.634 175.671 174.900 0.228 0.000 0.977 351 G CA 0.233 45.425 45.100 0.155 0.000 0.641 351 G HN 0.699 nan 8.290 nan 0.000 0.533 352 C N 0.245 119.592 119.300 0.079 0.000 2.679 352 C HA 0.460 4.920 4.460 0.000 0.000 0.417 352 C C 1.179 176.257 174.990 0.147 0.000 1.302 352 C CA 0.000 59.039 59.018 0.035 0.000 1.973 352 C CB 0.799 28.503 27.740 -0.061 0.000 2.715 352 C HN 0.438 nan 8.230 nan 0.000 0.628 353 V N 5.143 125.154 119.914 0.162 0.000 2.357 353 V HA 0.368 4.488 4.120 0.000 0.000 0.284 353 V C 0.277 176.271 176.094 -0.166 0.000 1.018 353 V CA -0.191 62.106 62.300 -0.006 0.000 0.841 353 V CB 1.164 32.883 31.823 -0.174 0.000 0.991 353 V HN 0.760 nan 8.190 nan 0.000 0.437 357 H N -1.626 117.437 119.070 -0.012 0.000 2.969 357 H HA -0.082 4.474 4.556 0.000 0.000 0.269 357 H C -0.415 175.164 175.328 0.418 0.000 1.230 357 H CA 0.964 57.031 56.048 0.032 0.000 1.123 357 H CB -1.317 28.297 29.762 -0.246 0.000 1.289 357 H HN 0.406 nan 8.280 nan 0.000 0.364 358 T N 1.897 116.668 114.554 0.363 0.000 2.832 358 T HA 0.446 4.796 4.350 0.000 0.000 0.296 358 T C 0.953 175.812 174.700 0.265 0.000 0.968 358 T CA -0.109 62.168 62.100 0.296 0.000 1.107 358 T CB 1.188 70.110 68.868 0.089 0.000 0.916 358 T HN 0.189 nan 8.240 nan 0.000 0.517 359 I N 4.514 125.250 120.570 0.276 0.000 2.390 359 I HA 0.396 4.566 4.170 0.000 0.000 0.283 359 I C -0.346 175.744 176.117 -0.044 0.000 1.016 359 I CA -0.450 60.925 61.300 0.125 0.000 1.151 359 I CB 0.940 38.947 38.000 0.011 0.000 1.293 359 I HN 0.451 nan 8.210 nan 0.000 0.458 360 I N 5.446 125.944 120.570 -0.120 0.000 2.330 360 I HA 0.283 4.453 4.170 0.000 0.000 0.289 360 I C -0.705 175.289 176.117 -0.206 0.000 1.001 360 I CA -0.151 61.014 61.300 -0.226 0.000 1.193 360 I CB 1.412 39.286 38.000 -0.211 0.000 1.345 360 I HN 0.465 nan 8.210 nan 0.000 0.461 361 D N 7.822 128.094 120.400 -0.212 0.000 2.378 361 D HA 0.322 4.962 4.640 0.000 0.000 0.265 361 D C -0.575 175.676 176.300 -0.082 0.000 1.229 361 D CA -0.303 53.663 54.000 -0.057 0.000 0.914 361 D CB 0.887 41.804 40.800 0.195 0.000 1.140 361 D HN 0.293 nan 8.370 nan 0.000 0.516 362 L N 2.546 123.715 121.223 -0.090 0.000 2.416 362 L HA 0.244 4.584 4.340 0.000 0.000 0.272 362 L C 1.427 178.272 176.870 -0.042 0.000 1.161 362 L CA 0.117 54.905 54.840 -0.087 0.000 0.845 362 L CB 1.032 43.038 42.059 -0.089 0.000 1.119 362 L HN 0.380 nan 8.230 nan 0.000 0.464 363 E N 1.348 121.522 120.200 -0.043 0.000 2.460 363 E HA 0.025 4.375 4.350 0.000 0.000 0.200 363 E C -0.242 176.343 176.600 -0.025 0.000 1.011 363 E CA 0.080 56.468 56.400 -0.019 0.000 0.912 363 E CB 0.661 30.355 29.700 -0.010 0.000 0.953 363 E HN 0.686 nan 8.360 nan 0.000 0.494 364 E N 0.099 120.274 120.200 -0.041 0.000 2.433 364 E HA 0.398 4.748 4.350 0.000 0.000 0.278 364 E C -2.989 173.580 176.600 -0.051 0.000 0.976 364 E CA -2.705 53.671 56.400 -0.040 0.000 0.793 364 E CB 1.634 31.310 29.700 -0.039 0.000 1.311 364 E HN -0.284 nan 8.360 nan 0.000 0.460 365 P HA 0.174 nan 4.420 nan 0.000 0.269 365 P C -1.114 176.146 177.300 -0.067 0.000 1.209 365 P CA -0.257 62.811 63.100 -0.053 0.000 0.776 365 P CB 0.400 32.073 31.700 -0.044 0.000 0.876 366 L N 1.703 122.879 121.223 -0.079 0.000 2.464 366 L HA 0.451 4.791 4.340 0.000 0.000 0.266 366 L C -0.819 175.987 176.870 -0.106 0.000 0.965 366 L CA -0.406 54.375 54.840 -0.098 0.000 0.833 366 L CB 2.174 44.163 42.059 -0.117 0.000 1.296 366 L HN 0.278 nan 8.230 nan 0.000 0.405 367 E N 4.962 125.091 120.200 -0.119 0.000 2.191 367 E HA 0.500 4.850 4.350 0.000 0.000 0.263 367 E C -1.383 175.111 176.600 -0.178 0.000 0.881 367 E CA -0.594 55.725 56.400 -0.134 0.000 0.757 367 E CB 1.277 30.907 29.700 -0.117 0.000 1.147 367 E HN 0.603 nan 8.360 nan 0.000 0.414 368 I N 6.262 126.712 120.570 -0.200 0.000 2.331 368 I HA 0.314 4.485 4.170 0.000 0.000 0.292 368 I C -2.081 173.857 176.117 -0.299 0.000 0.998 368 I CA -2.325 58.812 61.300 -0.273 0.000 1.267 368 I CB 1.081 38.932 38.000 -0.247 0.000 1.386 368 I HN 0.364 nan 8.210 nan 0.000 0.476 369 P HA 0.168 nan 4.420 nan 0.000 0.274 369 P C -0.357 176.796 177.300 -0.245 0.000 1.231 369 P CA -0.420 62.477 63.100 -0.338 0.000 0.790 369 P CB 0.630 32.099 31.700 -0.385 0.000 0.951 370 A N 1.896 124.647 122.820 -0.114 0.000 2.555 370 A HA 0.379 4.699 4.320 0.000 0.000 0.233 370 A C 1.331 178.904 177.584 -0.019 0.000 1.060 370 A CA 0.731 52.730 52.037 -0.063 0.000 0.759 370 A CB -1.544 17.432 19.000 -0.039 0.000 0.995 370 A HN 0.961 nan 8.150 nan 0.000 0.506 371 G N 1.072 109.765 108.800 -0.178 0.000 2.298 371 G HA2 -0.154 3.806 3.960 0.000 0.000 0.287 371 G HA3 -0.154 3.806 3.960 0.000 0.000 0.287 371 G C -0.222 173.982 174.900 -1.160 0.000 1.075 371 G CA 0.785 45.526 45.100 -0.599 0.000 0.960 371 G HN 1.266 nan 8.290 nan 0.000 0.502 372 H N -1.701 116.745 119.070 -1.040 0.000 2.572 372 H HA 0.666 5.222 4.556 0.000 0.000 0.359 372 H C 0.008 174.993 175.328 -0.573 0.000 1.134 372 H CA -0.932 54.669 56.048 -0.745 0.000 1.187 372 H CB 1.751 31.288 29.762 -0.375 0.000 1.597 372 H HN 0.291 nan 8.280 nan 0.000 0.524 373 L N 3.362 124.480 121.223 -0.174 0.000 2.292 373 L HA 0.524 4.864 4.340 0.000 0.000 0.284 373 L C -1.126 175.766 176.870 0.038 0.000 1.065 373 L CA -0.301 54.562 54.840 0.039 0.000 0.806 373 L CB 0.616 42.707 42.059 0.054 0.000 1.175 373 L HN 0.434 nan 8.230 nan 0.000 0.431 374 V N 4.812 124.725 119.914 -0.001 0.000 2.735 374 V HA 0.679 4.799 4.120 0.000 0.000 0.310 374 V C -0.840 175.275 176.094 0.036 0.000 1.061 374 V CA -0.502 61.724 62.300 -0.123 0.000 0.913 374 V CB 1.410 33.125 31.823 -0.179 0.000 1.005 374 V HN 0.972 nan 8.190 nan 0.000 0.428 375 W N 1.937 123.158 121.300 -0.130 0.000 2.961 375 W HA 0.860 5.520 4.660 0.000 0.000 0.368 375 W C 0.326 176.686 176.519 -0.265 0.000 1.213 375 W CA -0.197 57.042 57.345 -0.178 0.000 1.173 375 W CB 0.361 29.730 29.460 -0.151 0.000 1.487 375 W HN 1.328 nan 8.180 nan 0.000 0.585 376 G N 0.607 109.266 108.800 -0.234 0.000 2.528 376 G HA2 -0.252 3.708 3.960 0.000 0.000 0.262 376 G HA3 -0.252 3.708 3.960 0.000 0.000 0.262 376 G C -1.551 173.279 174.900 -0.116 0.000 1.200 376 G CA 0.463 45.232 45.100 -0.552 0.000 0.951 376 G HN 1.525 nan 8.290 nan 0.000 0.566 377 Y N 0.660 120.707 120.300 -0.422 0.000 2.328 377 Y HA 0.754 5.304 4.550 0.000 0.000 0.337 377 Y C 0.066 175.682 175.900 -0.475 0.000 0.966 377 Y CA -1.243 56.729 58.100 -0.212 0.000 1.136 377 Y CB 0.922 39.423 38.460 0.069 0.000 1.170 377 Y HN 0.560 nan 8.280 nan 0.000 0.470 378 I N 7.200 127.311 120.570 -0.765 0.000 2.548 378 I HA 0.418 4.588 4.170 0.000 0.000 0.287 378 I C 0.170 175.944 176.117 -0.572 0.000 1.103 378 I CA -0.469 60.484 61.300 -0.579 0.000 1.049 378 I CB 2.090 39.845 38.000 -0.409 0.000 1.232 378 I HN 0.633 nan 8.210 nan 0.000 0.429 379 R N 3.138 123.386 120.500 -0.420 0.000 2.369 379 R HA 0.262 4.602 4.340 0.000 0.000 0.210 379 R C -0.121 176.084 176.300 -0.158 0.000 0.881 379 R CA 0.069 56.006 56.100 -0.271 0.000 1.031 379 R CB 0.377 30.570 30.300 -0.178 0.000 1.184 379 R HN 0.763 nan 8.270 nan 0.000 0.581 380 N N -0.840 117.773 118.700 -0.144 0.000 3.439 380 N HA 0.140 4.880 4.740 0.000 0.000 0.313 380 N C -0.134 175.319 175.510 -0.096 0.000 1.598 380 N CA -0.842 52.150 53.050 -0.097 0.000 0.830 380 N CB 0.625 39.077 38.487 -0.058 0.000 1.849 380 N HN -0.360 nan 8.380 nan 0.000 0.598 381 K N -0.822 119.535 120.400 -0.072 0.000 2.103 381 K HA 0.145 4.465 4.320 0.000 0.000 0.204 381 K C 1.705 178.272 176.600 -0.055 0.000 1.052 381 K CA 1.256 57.500 56.287 -0.072 0.000 0.945 381 K CB -0.321 32.143 32.500 -0.060 0.000 0.722 381 K HN 0.536 nan 8.250 nan 0.000 0.443 382 A N 1.937 124.737 122.820 -0.033 0.000 1.873 382 A HA -0.197 4.123 4.320 0.000 0.000 0.215 382 A C 1.602 179.190 177.584 0.008 0.000 1.186 382 A CA 1.830 53.861 52.037 -0.009 0.000 0.616 382 A CB -0.433 18.572 19.000 0.008 0.000 0.823 382 A HN 0.140 nan 8.150 nan 0.000 0.442 383 D N -0.414 119.991 120.400 0.009 0.000 2.123 383 D HA -0.139 4.501 4.640 0.000 0.000 0.196 383 D C 1.831 178.166 176.300 0.058 0.000 0.992 383 D CA 1.296 55.336 54.000 0.067 0.000 0.833 383 D CB -0.419 40.340 40.800 -0.068 0.000 0.954 383 D HN 0.334 nan 8.370 nan 0.000 0.455 384 L N 0.832 122.011 121.223 -0.074 0.000 2.046 384 L HA -0.094 4.246 4.340 0.000 0.000 0.208 384 L C 2.065 178.860 176.870 -0.124 0.000 1.077 384 L CA 1.815 56.571 54.840 -0.139 0.000 0.747 384 L CB -0.683 41.280 42.059 -0.160 0.000 0.896 384 L HN -0.020 nan 8.230 nan 0.000 0.432 385 A N -0.784 121.991 122.820 -0.074 0.000 1.969 385 A HA 0.040 4.360 4.320 0.000 0.000 0.218 385 A C 2.281 179.824 177.584 -0.068 0.000 1.169 385 A CA 1.371 53.373 52.037 -0.058 0.000 0.635 385 A CB -0.898 18.084 19.000 -0.030 0.000 0.810 385 A HN 0.541 nan 8.150 nan 0.000 0.445 386 A N -1.966 120.810 122.820 -0.074 0.000 2.218 386 A HA 0.216 4.536 4.320 0.000 0.000 0.209 386 A C 0.984 178.286 177.584 -0.469 0.000 1.168 386 A CA 0.901 52.832 52.037 -0.176 0.000 0.804 386 A CB -0.354 18.563 19.000 -0.138 0.000 0.834 386 A HN 0.619 nan 8.150 nan 0.000 0.482 387 H N -0.834 117.986 119.070 -0.417 0.000 2.904 387 H HA 0.306 4.862 4.556 0.000 0.000 0.242 387 H C -0.336 174.045 175.328 -1.578 0.000 1.193 387 H CA 0.338 55.739 56.048 -1.078 0.000 0.946 387 H CB 0.608 29.860 29.762 -0.850 0.000 2.135 387 H HN 0.400 nan 8.280 nan 0.000 0.652 388 S N -0.287 114.891 115.700 -0.869 0.000 2.596 388 S HA 0.685 5.155 4.470 0.000 0.000 0.270 388 S C -1.296 173.257 174.600 -0.079 0.000 1.155 388 S CA -0.824 57.064 58.200 -0.520 0.000 0.827 388 S CB 2.419 65.480 63.200 -0.232 0.000 1.130 388 S HN 0.105 nan 8.310 nan 0.000 0.467 389 I N 1.372 121.977 120.570 0.058 0.000 2.841 389 I HA 0.601 4.771 4.170 0.000 0.000 0.298 389 I C -0.497 175.497 176.117 -0.204 0.000 1.304 389 I CA -0.004 61.332 61.300 0.061 0.000 1.019 389 I CB 2.408 40.534 38.000 0.211 0.000 1.282 389 I HN 1.059 nan 8.210 nan 0.000 0.432 390 S N 5.197 120.661 115.700 -0.393 0.000 2.584 390 S HA 0.347 4.817 4.470 0.000 0.000 0.273 390 S C 0.928 175.450 174.600 -0.130 0.000 1.311 390 S CA -0.301 57.467 58.200 -0.720 0.000 1.034 390 S CB 0.543 63.330 63.200 -0.689 0.000 0.939 390 S HN 0.459 nan 8.310 nan 0.000 0.513 391 F N 1.051 120.907 119.950 -0.157 0.000 2.161 391 F HA -0.040 4.487 4.527 0.000 0.000 0.300 391 F C 2.525 178.348 175.800 0.039 0.000 1.089 391 F CA 1.460 59.457 58.000 -0.005 0.000 1.282 391 F CB -1.198 37.797 39.000 -0.008 0.000 1.010 391 F HN 0.852 nan 8.300 nan 0.000 0.485 392 E N 0.086 120.383 120.200 0.161 0.000 2.058 392 E HA -0.208 4.142 4.350 0.000 0.000 0.194 392 E C 2.068 178.726 176.600 0.097 0.000 0.997 392 E CA 1.446 57.910 56.400 0.107 0.000 0.801 392 E CB 0.131 29.861 29.700 0.050 0.000 0.746 392 E HN 0.237 nan 8.360 nan 0.000 0.450 393 E N 0.058 120.313 120.200 0.091 0.000 2.051 393 E HA -0.133 4.217 4.350 0.000 0.000 0.189 393 E C 1.807 178.486 176.600 0.131 0.000 0.979 393 E CA 0.569 57.025 56.400 0.094 0.000 0.803 393 E CB -0.582 29.169 29.700 0.086 0.000 0.761 393 E HN 0.283 nan 8.360 nan 0.000 0.451 394 F N 1.666 121.645 119.950 0.049 0.000 2.269 394 F HA -0.116 4.411 4.527 0.000 0.000 0.301 394 F C 2.066 177.897 175.800 0.052 0.000 1.082 394 F CA 1.120 59.150 58.000 0.048 0.000 1.360 394 F CB -0.082 38.959 39.000 0.069 0.000 1.041 394 F HN -0.016 nan 8.300 nan 0.000 0.512 395 A N -0.536 122.365 122.820 0.134 0.000 2.168 395 A HA -0.110 4.210 4.320 0.000 0.000 0.215 395 A C 2.049 179.630 177.584 -0.006 0.000 1.152 395 A CA 1.072 53.152 52.037 0.072 0.000 0.716 395 A CB -0.526 18.538 19.000 0.106 0.000 0.794 395 A HN 0.430 nan 8.150 nan 0.000 0.465 396 K N -0.544 119.839 120.400 -0.029 0.000 2.400 396 K HA 0.160 4.480 4.320 0.000 0.000 0.194 396 K C -0.070 176.487 176.600 -0.071 0.000 1.033 396 K CA -0.058 56.212 56.287 -0.029 0.000 1.021 396 K CB 0.269 32.764 32.500 -0.008 0.000 0.808 396 K HN 0.235 nan 8.250 nan 0.000 0.505 397 V N 2.816 122.625 119.914 -0.175 0.000 2.485 397 V HA -0.036 4.084 4.120 0.000 0.000 0.287 397 V C -0.310 175.736 176.094 -0.080 0.000 1.022 397 V CA 0.312 62.494 62.300 -0.196 0.000 1.067 397 V CB 0.650 32.180 31.823 -0.488 0.000 0.967 397 V HN 0.176 nan 8.190 nan 0.000 0.479 398 D N 3.725 124.107 120.400 -0.029 0.000 2.363 398 D HA 0.593 5.233 4.640 0.000 0.000 0.258 398 D C 0.096 176.395 176.300 -0.002 0.000 1.259 398 D CA 0.771 54.771 54.000 0.001 0.000 0.921 398 D CB 0.838 41.639 40.800 0.000 0.000 1.201 398 D HN 0.755 nan 8.370 nan 0.000 0.524 399 G N 2.424 111.223 108.800 -0.001 0.000 2.439 399 G HA2 0.106 4.066 3.960 0.000 0.000 0.186 399 G HA3 0.106 4.066 3.960 0.000 0.000 0.186 399 G C -1.370 173.519 174.900 -0.018 0.000 1.260 399 G CA -0.741 44.350 45.100 -0.015 0.000 1.020 399 G HN 0.236 nan 8.290 nan 0.000 0.470 400 E N -0.511 119.690 120.200 0.001 0.000 2.210 400 E HA 0.592 4.942 4.350 0.000 0.000 0.266 400 E C -1.183 175.457 176.600 0.066 0.000 0.883 400 E CA -0.723 55.685 56.400 0.013 0.000 0.761 400 E CB 2.927 32.617 29.700 -0.017 0.000 1.156 400 E HN 0.359 nan 8.360 nan 0.000 0.412 401 V N 2.544 122.536 119.914 0.130 0.000 2.588 401 V HA 0.435 4.555 4.120 0.000 0.000 0.304 401 V C -0.059 176.109 176.094 0.123 0.000 1.042 401 V CA -0.556 61.834 62.300 0.150 0.000 0.877 401 V CB 2.010 33.980 31.823 0.246 0.000 0.996 401 V HN 0.724 nan 8.190 nan 0.000 0.425 408 F N 1.633 121.507 119.950 -0.127 0.000 2.556 408 F HA 0.825 5.352 4.527 0.000 0.000 0.314 408 F C -0.444 175.338 175.800 -0.030 0.000 1.106 408 F CA -0.959 57.010 58.000 -0.051 0.000 0.911 408 F CB 1.938 40.999 39.000 0.103 0.000 1.190 408 F HN 0.909 nan 8.300 nan 0.000 0.448 409 R N 4.242 124.182 120.500 -0.933 0.000 2.532 409 R HA 0.682 5.022 4.340 0.000 0.000 0.297 409 R C -0.414 175.308 176.300 -0.962 0.000 0.984 409 R CA -0.017 55.668 56.100 -0.693 0.000 0.884 409 R CB 1.473 31.573 30.300 -0.333 0.000 1.182 409 R HN 1.113 nan 8.270 nan 0.000 0.442 410 G N 2.956 111.425 108.800 -0.552 0.000 2.236 410 G HA2 -0.090 3.870 3.960 0.000 0.000 0.231 410 G HA3 -0.090 3.870 3.960 0.000 0.000 0.231 410 G C -1.625 173.307 174.900 0.052 0.000 1.334 410 G CA -0.932 44.015 45.100 -0.255 0.000 1.137 410 G HN 0.430 nan 8.290 nan 0.000 0.482 411 K N 0.834 121.327 120.400 0.156 0.000 2.213 411 K HA 0.520 4.840 4.320 0.000 0.000 0.270 411 K C 1.207 177.988 176.600 0.302 0.000 1.002 411 K CA -0.099 56.298 56.287 0.183 0.000 0.868 411 K CB 1.888 34.456 32.500 0.114 0.000 1.093 411 K HN 0.722 nan 8.250 nan 0.000 0.454 412 G N 2.471 111.313 108.800 0.070 0.000 2.430 412 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 412 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 412 G C 1.285 176.320 174.900 0.225 0.000 1.146 412 G CA 0.640 45.672 45.100 -0.114 0.000 0.793 412 G HN 0.727 nan 8.290 nan 0.000 0.537 413 G N 1.744 110.620 108.800 0.128 0.000 2.480 413 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 413 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 413 G C 0.022 175.013 174.900 0.152 0.000 1.200 413 G CA 1.211 46.386 45.100 0.125 0.000 0.782 413 G HN 0.370 nan 8.290 nan 0.000 0.554 414 P HA -0.053 nan 4.420 nan 0.000 0.220 414 P C 1.449 178.890 177.300 0.236 0.000 1.148 414 P CA 0.435 63.632 63.100 0.161 0.000 0.803 414 P CB -0.065 31.725 31.700 0.150 0.000 0.782 415 F N 0.516 120.582 119.950 0.193 0.000 2.060 415 F HA -0.136 4.391 4.527 0.000 0.000 0.295 415 F C 2.025 177.972 175.800 0.244 0.000 1.120 415 F CA 1.423 59.578 58.000 0.257 0.000 1.205 415 F CB -1.142 38.111 39.000 0.423 0.000 0.986 415 F HN -0.277 nan 8.300 nan 0.000 0.470 416 L N -0.013 121.332 121.223 0.204 0.000 2.079 416 L HA -0.256 4.084 4.340 0.000 0.000 0.210 416 L C 2.034 178.867 176.870 -0.061 0.000 1.081 416 L CA 1.565 56.388 54.840 -0.028 0.000 0.752 416 L CB -0.872 41.111 42.059 -0.128 0.000 0.896 416 L HN 0.119 nan 8.230 nan 0.000 0.433 417 D N -0.628 119.761 120.400 -0.019 0.000 2.219 417 D HA -0.126 4.514 4.640 0.000 0.000 0.205 417 D C 2.380 178.649 176.300 -0.052 0.000 0.970 417 D CA 1.456 55.433 54.000 -0.038 0.000 0.851 417 D CB 0.015 40.811 40.800 -0.006 0.000 0.943 417 D HN 0.359 nan 8.370 nan 0.000 0.488 418 S N -0.565 115.081 115.700 -0.091 0.000 2.423 418 S HA -0.109 4.361 4.470 0.000 0.000 0.231 418 S C 1.905 176.348 174.600 -0.262 0.000 1.014 418 S CA 0.487 58.572 58.200 -0.192 0.000 0.965 418 S CB -0.554 62.493 63.200 -0.256 0.000 0.785 418 S HN 0.126 nan 8.310 nan 0.000 0.495 419 F N 2.439 122.300 119.950 -0.149 0.000 2.270 419 F HA 0.257 4.784 4.527 0.000 0.000 0.295 419 F C 2.964 178.725 175.800 -0.067 0.000 1.087 419 F CA 0.969 58.938 58.000 -0.052 0.000 1.365 419 F CB -0.743 38.199 39.000 -0.097 0.000 1.056 419 F HN 0.350 nan 8.300 nan 0.000 0.506 420 K N 0.924 121.354 120.400 0.050 0.000 2.057 420 K HA -0.166 4.154 4.320 0.000 0.000 0.207 420 K C 1.886 178.442 176.600 -0.074 0.000 1.049 420 K CA 1.798 58.062 56.287 -0.038 0.000 0.931 420 K CB -1.059 31.395 32.500 -0.076 0.000 0.714 420 K HN 0.296 nan 8.250 nan 0.000 0.440 421 K N -0.475 119.884 120.400 -0.069 0.000 2.097 421 K HA -0.106 4.214 4.320 0.000 0.000 0.206 421 K C 2.523 179.060 176.600 -0.106 0.000 1.049 421 K CA 1.549 57.790 56.287 -0.077 0.000 0.933 421 K CB -0.067 32.395 32.500 -0.064 0.000 0.717 421 K HN 0.391 nan 8.250 nan 0.000 0.442 422 R N 0.939 121.365 120.500 -0.123 0.000 2.062 422 R HA 0.008 4.348 4.340 0.000 0.000 0.226 422 R C 2.299 178.391 176.300 -0.345 0.000 1.125 422 R CA 0.953 56.958 56.100 -0.158 0.000 0.966 422 R CB -0.157 30.111 30.300 -0.055 0.000 0.861 422 R HN 0.183 nan 8.270 nan 0.000 0.433 423 I N 0.886 121.119 120.570 -0.562 0.000 2.226 423 I HA -0.258 3.912 4.170 0.000 0.000 0.245 423 I C 1.821 177.748 176.117 -0.316 0.000 1.100 423 I CA 1.494 62.383 61.300 -0.685 0.000 1.374 423 I CB -0.016 37.549 38.000 -0.725 0.000 1.057 423 I HN 0.074 nan 8.210 nan 0.000 0.413 424 K N 0.939 121.213 120.400 -0.210 0.000 2.103 424 K HA -0.231 4.089 4.320 0.000 0.000 0.207 424 K C 2.271 178.807 176.600 -0.105 0.000 1.048 424 K CA 1.514 57.727 56.287 -0.124 0.000 0.930 424 K CB -0.319 32.128 32.500 -0.088 0.000 0.716 424 K HN 0.292 nan 8.250 nan 0.000 0.444 425 R N -0.161 120.270 120.500 -0.114 0.000 2.153 425 R HA 0.043 4.383 4.340 0.000 0.000 0.218 425 R C 1.932 178.189 176.300 -0.072 0.000 1.072 425 R CA 0.999 57.053 56.100 -0.077 0.000 0.990 425 R CB -0.057 30.205 30.300 -0.062 0.000 0.889 425 R HN 0.192 nan 8.270 nan 0.000 0.452 426 I N 0.525 121.029 120.570 -0.109 0.000 2.406 426 I HA -0.190 3.980 4.170 0.000 0.000 0.249 426 I C 1.930 178.003 176.117 -0.073 0.000 1.122 426 I CA 0.722 61.968 61.300 -0.090 0.000 1.431 426 I CB 0.044 37.959 38.000 -0.142 0.000 1.087 426 I HN 0.188 nan 8.210 nan 0.000 0.424 427 L N -0.232 120.935 121.223 -0.092 0.000 2.291 427 L HA -0.142 4.198 4.340 0.000 0.000 0.214 427 L C 2.533 179.378 176.870 -0.042 0.000 1.120 427 L CA 0.791 55.593 54.840 -0.064 0.000 0.799 427 L CB -0.294 41.723 42.059 -0.069 0.000 0.925 427 L HN 0.282 nan 8.230 nan 0.000 0.446 428 S N 0.085 115.758 115.700 -0.044 0.000 2.288 428 S HA -0.146 4.324 4.470 0.000 0.000 0.198 428 S C 1.686 176.273 174.600 -0.021 0.000 1.021 428 S CA 0.793 58.974 58.200 -0.031 0.000 0.973 428 S CB -0.226 62.953 63.200 -0.035 0.000 0.946 428 S HN 0.343 nan 8.310 nan 0.000 0.470 429 E N 0.990 121.178 120.200 -0.019 0.000 2.271 429 E HA -0.284 4.066 4.350 0.000 0.000 0.209 429 E C 2.286 178.887 176.600 0.002 0.000 1.046 429 E CA 1.682 58.078 56.400 -0.006 0.000 0.840 429 E CB -0.851 28.848 29.700 -0.001 0.000 0.738 429 E HN 0.780 nan 8.360 nan 0.000 0.470 430 N N 0.630 119.327 118.700 -0.004 0.000 2.142 430 N HA 0.037 4.777 4.740 0.000 0.000 0.186 430 N C 1.086 176.597 175.510 0.002 0.000 1.023 430 N CA 1.378 54.430 53.050 0.003 0.000 0.852 430 N CB -0.443 38.040 38.487 -0.007 0.000 0.998 430 N HN 0.391 nan 8.380 nan 0.000 0.424 448 N N 1.017 119.706 118.700 -0.020 0.000 2.569 448 N HA 0.803 5.543 4.740 0.000 0.000 0.254 448 N C -0.519 175.010 175.510 0.033 0.000 1.004 448 N CA -0.270 52.736 53.050 -0.074 0.000 0.904 448 N CB 0.269 38.746 38.487 -0.016 0.000 1.165 448 N HN 1.155 nan 8.380 nan 0.000 0.513 449 F N -1.335 118.614 119.950 -0.002 0.000 2.741 449 F HA 0.835 5.362 4.527 0.000 0.000 0.311 449 F C -0.174 175.594 175.800 -0.054 0.000 1.149 449 F CA -1.080 56.894 58.000 -0.043 0.000 0.930 449 F CB 0.934 39.873 39.000 -0.102 0.000 1.312 449 F HN 0.418 nan 8.300 nan 0.000 0.450 450 T N -1.130 113.660 114.554 0.392 0.000 2.924 450 T HA 0.743 5.093 4.350 0.000 0.000 0.291 450 T C -1.358 173.369 174.700 0.045 0.000 1.045 450 T CA -0.546 61.720 62.100 0.276 0.000 1.015 450 T CB 1.734 70.710 68.868 0.180 0.000 1.103 450 T HN 0.490 nan 8.240 nan 0.000 0.496 451 F N 2.226 122.307 119.950 0.219 0.000 2.391 451 F HA 0.479 5.006 4.527 0.000 0.000 0.359 451 F C 0.526 176.318 175.800 -0.015 0.000 1.122 451 F CA -0.905 57.117 58.000 0.038 0.000 1.120 451 F CB 0.849 39.857 39.000 0.013 0.000 1.142 451 F HN 0.471 nan 8.300 nan 0.000 0.483 452 N N 3.695 122.328 118.700 -0.112 0.000 2.456 452 N HA 0.432 5.172 4.740 0.000 0.000 0.288 452 N C -0.233 175.101 175.510 -0.294 0.000 1.059 452 N CA -0.489 52.365 53.050 -0.327 0.000 0.946 452 N CB 1.363 39.378 38.487 -0.787 0.000 1.150 452 N HN 0.407 nan 8.380 nan 0.000 0.479 453 I N 1.447 121.924 120.570 -0.155 0.000 2.638 453 I HA 0.250 4.420 4.170 0.000 0.000 0.286 453 I C 0.315 176.304 176.117 -0.215 0.000 1.088 453 I CA 0.033 61.141 61.300 -0.320 0.000 1.397 453 I CB 0.622 38.363 38.000 -0.432 0.000 1.414 453 I HN 0.277 nan 8.210 nan 0.000 0.566 454 I N 4.610 125.026 120.570 -0.256 0.000 2.571 454 I HA 0.259 4.429 4.170 0.000 0.000 0.289 454 I C -1.025 175.131 176.117 0.066 0.000 1.115 454 I CA -0.320 60.975 61.300 -0.008 0.000 1.045 454 I CB 1.682 39.766 38.000 0.139 0.000 1.238 454 I HN 0.620 nan 8.210 nan 0.000 0.424 455 Q N 7.674 127.471 119.800 -0.005 0.000 2.301 455 Q HA 0.595 4.935 4.340 0.000 0.000 0.267 455 Q C -2.471 173.247 176.000 -0.470 0.000 1.035 455 Q CA -1.605 54.128 55.803 -0.116 0.000 0.856 455 Q CB 2.302 30.982 28.738 -0.097 0.000 1.337 455 Q HN 0.347 nan 8.270 nan 0.000 0.450 456 P HA 0.180 nan 4.420 nan 0.000 0.289 456 P C -1.232 175.850 177.300 -0.362 0.000 1.300 456 P CA -0.677 61.920 63.100 -0.839 0.000 0.828 456 P CB 0.690 31.899 31.700 -0.819 0.000 1.235 457 Y N 0.373 120.534 120.300 -0.233 0.000 2.717 457 Y HA -0.043 4.507 4.550 0.000 0.000 0.330 457 Y C 2.126 177.982 175.900 -0.073 0.000 1.217 457 Y CA 0.753 58.790 58.100 -0.105 0.000 1.506 457 Y CB 0.082 38.506 38.460 -0.061 0.000 1.268 457 Y HN 0.266 nan 8.280 nan 0.000 0.561 458 Q N 1.885 121.744 119.800 0.099 0.000 2.376 458 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 458 Q C -0.355 175.690 176.000 0.076 0.000 0.921 458 Q CA 0.696 56.533 55.803 0.057 0.000 0.911 458 Q CB 0.122 28.876 28.738 0.026 0.000 1.032 458 Q HN 0.888 nan 8.270 nan 0.000 0.510 459 D N -3.007 117.453 120.400 0.099 0.000 2.665 459 D HA 0.523 5.163 4.640 0.000 0.000 0.287 459 D C 0.357 176.683 176.300 0.043 0.000 1.266 459 D CA -0.150 53.892 54.000 0.070 0.000 0.830 459 D CB 0.407 41.238 40.800 0.051 0.000 1.356 459 D HN 0.079 nan 8.370 nan 0.000 0.437 460 G N 0.237 109.044 108.800 0.012 0.000 2.598 460 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 460 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 460 G C 0.519 175.371 174.900 -0.081 0.000 1.302 460 G CA 0.601 45.680 45.100 -0.034 0.000 0.903 460 G HN 0.832 nan 8.290 nan 0.000 0.575 461 D N 0.714 121.044 120.400 -0.116 0.000 2.123 461 D HA -0.050 4.590 4.640 0.000 0.000 0.196 461 D C 0.453 176.649 176.300 -0.174 0.000 0.992 461 D CA 2.110 56.020 54.000 -0.151 0.000 0.833 461 D CB -0.324 40.394 40.800 -0.136 0.000 0.954 461 D HN 0.312 nan 8.370 nan 0.000 0.455 462 P HA 0.006 nan 4.420 nan 0.000 0.257 462 P C -0.152 177.059 177.300 -0.148 0.000 1.281 462 P CA -0.004 62.889 63.100 -0.346 0.000 0.826 462 P CB -0.267 30.894 31.700 -0.899 0.000 1.237 463 R N 1.396 121.873 120.500 -0.038 0.000 2.486 463 R HA 0.291 4.631 4.340 0.000 0.000 0.303 463 R C 0.622 177.004 176.300 0.135 0.000 0.958 463 R CA 1.427 57.582 56.100 0.091 0.000 1.077 463 R CB -0.702 29.665 30.300 0.110 0.000 0.921 463 R HN 0.305 nan 8.270 nan 0.000 0.406 467 P HA 0.181 nan 4.420 nan 0.000 0.277 467 P C -0.415 176.993 177.300 0.181 0.000 1.276 467 P CA -0.287 62.953 63.100 0.234 0.000 0.788 467 P CB 0.575 32.319 31.700 0.072 0.000 1.114 468 T N 0.986 115.623 114.554 0.139 0.000 2.738 468 T HA 0.366 4.716 4.350 0.000 0.000 0.293 468 T C 0.333 175.096 174.700 0.105 0.000 0.913 468 T CA 0.298 62.458 62.100 0.101 0.000 1.103 468 T CB -0.845 68.078 68.868 0.090 0.000 0.880 468 T HN 0.166 nan 8.240 nan 0.000 0.526 469 I N 4.089 124.722 120.570 0.105 0.000 2.465 469 I HA 0.489 4.659 4.170 0.000 0.000 0.291 469 I C -0.854 175.261 176.117 -0.003 0.000 1.014 469 I CA -0.988 60.346 61.300 0.058 0.000 1.093 469 I CB 2.039 40.099 38.000 0.101 0.000 1.267 469 I HN 0.342 nan 8.210 nan 0.000 0.431 470 L N 8.283 129.483 121.223 -0.039 0.000 2.372 470 L HA 0.614 4.954 4.340 0.000 0.000 0.273 470 L C -1.207 175.563 176.870 -0.167 0.000 0.989 470 L CA -0.025 54.744 54.840 -0.118 0.000 0.841 470 L CB 1.128 43.121 42.059 -0.109 0.000 1.225 470 L HN 0.403 nan 8.230 nan 0.000 0.414 471 I N 5.705 126.122 120.570 -0.254 0.000 2.354 471 I HA 0.516 4.686 4.170 0.000 0.000 0.292 471 I C -0.227 175.785 176.117 -0.175 0.000 0.989 471 I CA -0.303 60.881 61.300 -0.195 0.000 1.188 471 I CB 1.420 39.282 38.000 -0.231 0.000 1.342 471 I HN 0.706 nan 8.210 nan 0.000 0.457 472 Q N 6.249 125.995 119.800 -0.091 0.000 2.693 472 Q HA 0.653 4.993 4.340 0.000 0.000 0.306 472 Q C -2.980 173.008 176.000 -0.020 0.000 0.969 472 Q CA -1.897 53.874 55.803 -0.054 0.000 0.757 472 Q CB 1.420 30.142 28.738 -0.028 0.000 1.494 472 Q HN 0.189 nan 8.270 nan 0.000 0.459 473 P HA 0.228 nan 4.420 nan 0.000 0.276 473 P C -0.954 176.347 177.300 0.002 0.000 1.244 473 P CA -0.463 62.638 63.100 0.002 0.000 0.801 473 P CB 0.411 32.111 31.700 0.000 0.000 1.006 474 N N 1.854 120.559 118.700 0.009 0.000 2.530 474 N HA 0.108 4.848 4.740 0.000 0.000 0.273 474 N C 0.321 175.833 175.510 0.004 0.000 1.173 474 N CA 0.010 53.064 53.050 0.008 0.000 0.967 474 N CB 0.113 38.608 38.487 0.013 0.000 1.109 474 N HN 0.360 nan 8.380 nan 0.000 0.453 475 N N 0.000 118.701 118.700 0.001 0.000 1.763 475 N HA 0.000 4.740 4.740 0.000 0.000 0.220 475 N CA 0.000 53.050 53.050 0.000 0.000 0.885 475 N CB 0.000 38.486 38.487 -0.003 0.000 1.341 475 N HN 0.000 nan 8.380 nan 0.000 0.667