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 1x7y_1_A DATA FIRST_RESID 7 DATA SEQUENCE PQFPGASAEF IDKLEFIQPN VISGIPIYRV MDRQGQIINP SEDPHLPKEK DATA SEQUENCE VLKLYKSMTL LNTMDRILYE SQRQGRISFY MTNYGEEGTH VGSAAALDNT DATA SEQUENCE DLVFGQYREA GVLMYRDYPL ELFMAQCYGN ISDLGKGRQM PVHYGCKERH DATA SEQUENCE FVTISSPLAT QIPQAVGAAY AAKRANANRV VICYFGEGAA SEGDAHAGFN DATA SEQUENCE FAATLECPII FFCRNNGYAI STPTSEQYRG DGIAARGPGY GIMSIRVDGN DATA SEQUENCE DVFAVYNATK EARRRAVAEN QPFLIEAMTY RXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXDHPI SRLRHYLLSQ GWWDEEQEKA WRKQSRRKVM EAFEQAERKP DATA SEQUENCE KPNPNLLFSD VYQEMPAQLR KQQESLARHL QTYGEHYPLD HFDK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.148 177.300 -0.254 0.000 1.155 7 P CA 0.000 62.812 63.100 -0.480 0.000 0.800 7 P CB 0.000 31.347 31.700 -0.589 0.000 0.726 8 Q N 0.765 120.337 119.800 -0.380 0.000 2.155 8 Q HA 0.294 4.635 4.340 0.001 0.000 0.273 8 Q C -0.793 174.979 176.000 -0.380 0.000 0.857 8 Q CA 0.093 55.697 55.803 -0.332 0.000 1.116 8 Q CB 0.413 28.959 28.738 -0.320 0.000 1.209 8 Q HN 0.414 nan 8.270 nan 0.000 0.460 9 F N 2.042 121.960 119.950 -0.053 0.000 2.410 9 F HA 0.278 4.806 4.527 0.001 0.000 0.349 9 F C -0.971 174.805 175.800 -0.041 0.000 1.117 9 F CA -2.085 55.894 58.000 -0.036 0.000 1.104 9 F CB 0.783 39.761 39.000 -0.036 0.000 1.122 9 F HN -0.041 nan 8.300 nan 0.000 0.483 10 P HA -0.074 nan 4.420 nan 0.000 0.220 10 P C 1.537 178.872 177.300 0.058 0.000 1.148 10 P CA 1.078 64.217 63.100 0.065 0.000 0.803 10 P CB 0.079 31.807 31.700 0.045 0.000 0.782 11 G N -0.530 108.317 108.800 0.079 0.000 2.484 11 G HA2 0.236 4.196 3.960 0.001 0.000 0.218 11 G HA3 0.236 4.196 3.960 0.001 0.000 0.218 11 G C 0.562 175.467 174.900 0.008 0.000 1.130 11 G CA 0.712 45.828 45.100 0.028 0.000 0.784 11 G HN 0.637 nan 8.290 nan 0.000 0.543 12 A N -1.128 121.705 122.820 0.022 0.000 2.606 12 A HA 0.686 5.006 4.320 0.001 0.000 0.293 12 A C -0.773 176.809 177.584 -0.003 0.000 1.082 12 A CA -0.272 51.761 52.037 -0.007 0.000 0.685 12 A CB 1.241 20.221 19.000 -0.033 0.000 1.284 12 A HN 0.374 nan 8.150 nan 0.000 0.408 13 S N 0.162 115.848 115.700 -0.025 0.000 2.448 13 S HA 0.755 5.226 4.470 0.001 0.000 0.320 13 S C -0.340 174.227 174.600 -0.055 0.000 1.071 13 S CA 0.391 58.568 58.200 -0.037 0.000 1.113 13 S CB 0.196 63.376 63.200 -0.034 0.000 0.972 13 S HN 2.278 nan 8.310 nan 0.000 0.465 14 A N 4.221 126.992 122.820 -0.081 0.000 2.597 14 A HA 0.675 4.996 4.320 0.001 0.000 0.292 14 A C -1.107 176.379 177.584 -0.163 0.000 1.057 14 A CA -0.857 51.120 52.037 -0.100 0.000 0.674 14 A CB 0.885 19.830 19.000 -0.092 0.000 1.278 14 A HN 0.618 nan 8.150 nan 0.000 0.416 15 E N 0.134 120.253 120.200 -0.135 0.000 2.312 15 E HA 0.509 4.859 4.350 0.001 0.000 0.259 15 E C -0.857 175.629 176.600 -0.191 0.000 1.122 15 E CA -0.142 56.165 56.400 -0.154 0.000 0.922 15 E CB 0.404 30.077 29.700 -0.045 0.000 1.109 15 E HN 0.426 nan 8.360 nan 0.000 0.442 16 F N 0.628 120.591 119.950 0.022 0.000 2.406 16 F HA 0.284 4.811 4.527 0.001 0.000 0.327 16 F C 0.795 176.594 175.800 -0.003 0.000 1.153 16 F CA -0.136 57.874 58.000 0.017 0.000 1.218 16 F CB 0.374 39.387 39.000 0.023 0.000 1.215 16 F HN 0.203 nan 8.300 nan 0.000 0.570 17 I N 1.696 122.398 120.570 0.221 0.000 2.545 17 I HA 0.239 4.409 4.170 0.001 0.000 0.292 17 I C -0.376 175.783 176.117 0.069 0.000 1.040 17 I CA -0.654 60.707 61.300 0.101 0.000 1.068 17 I CB 1.710 39.734 38.000 0.040 0.000 1.251 17 I HN 0.684 nan 8.210 nan 0.000 0.424 18 D N 5.399 125.819 120.400 0.034 0.000 2.342 18 D HA 0.140 4.781 4.640 0.001 0.000 0.221 18 D C -0.429 175.865 176.300 -0.010 0.000 1.101 18 D CA 0.059 54.060 54.000 0.001 0.000 0.837 18 D CB 0.156 40.952 40.800 -0.007 0.000 0.938 18 D HN 0.289 nan 8.370 nan 0.000 0.508 19 K N 0.230 120.623 120.400 -0.011 0.000 2.422 19 K HA 0.394 4.714 4.320 0.001 0.000 0.251 19 K C -1.060 175.516 176.600 -0.041 0.000 0.933 19 K CA -0.923 55.352 56.287 -0.019 0.000 0.798 19 K CB 2.943 35.437 32.500 -0.010 0.000 1.238 19 K HN -0.005 nan 8.250 nan 0.000 0.428 20 L N 2.943 124.136 121.223 -0.049 0.000 2.361 20 L HA 0.204 4.545 4.340 0.001 0.000 0.278 20 L C -0.969 175.845 176.870 -0.093 0.000 1.113 20 L CA 0.444 55.223 54.840 -0.101 0.000 0.849 20 L CB 0.218 42.233 42.059 -0.075 0.000 1.155 20 L HN 0.641 nan 8.230 nan 0.000 0.452 21 E N 5.114 125.216 120.200 -0.163 0.000 2.281 21 E HA 0.249 4.600 4.350 0.001 0.000 0.266 21 E C -1.385 175.108 176.600 -0.178 0.000 0.893 21 E CA -0.561 55.788 56.400 -0.086 0.000 0.798 21 E CB 1.520 31.198 29.700 -0.036 0.000 1.245 21 E HN 0.363 nan 8.360 nan 0.000 0.410 22 F N 2.440 122.387 119.950 -0.005 0.000 2.471 22 F HA 0.140 4.668 4.527 0.001 0.000 0.353 22 F C 0.807 176.602 175.800 -0.009 0.000 1.113 22 F CA -0.387 57.608 58.000 -0.008 0.000 1.262 22 F CB 0.505 39.500 39.000 -0.009 0.000 1.146 22 F HN 0.290 nan 8.300 nan 0.000 0.578 23 I N 2.889 123.554 120.570 0.157 0.000 2.416 23 I HA 0.107 4.278 4.170 0.001 0.000 0.288 23 I C 0.011 176.186 176.117 0.098 0.000 1.051 23 I CA -0.249 61.103 61.300 0.088 0.000 1.375 23 I CB 0.777 38.802 38.000 0.041 0.000 1.407 23 I HN 0.622 nan 8.210 nan 0.000 0.516 24 Q N 7.643 127.482 119.800 0.066 0.000 2.256 24 Q HA 0.490 4.831 4.340 0.001 0.000 0.257 24 Q C -2.343 173.673 176.000 0.027 0.000 0.936 24 Q CA -1.452 54.379 55.803 0.046 0.000 0.903 24 Q CB 1.414 30.176 28.738 0.040 0.000 1.263 24 Q HN 0.397 nan 8.270 nan 0.000 0.440 25 P HA 0.129 nan 4.420 nan 0.000 0.271 25 P C -1.238 176.070 177.300 0.013 0.000 1.216 25 P CA -0.354 62.754 63.100 0.013 0.000 0.776 25 P CB 0.565 32.273 31.700 0.013 0.000 0.881 26 N N 2.367 121.073 118.700 0.010 0.000 2.558 26 N HA 0.109 4.850 4.740 0.001 0.000 0.233 26 N C 0.271 175.789 175.510 0.013 0.000 1.038 26 N CA -0.116 52.940 53.050 0.011 0.000 0.934 26 N CB 0.218 38.709 38.487 0.008 0.000 1.175 26 N HN -0.003 nan 8.380 nan 0.000 0.512 27 V N 3.346 123.272 119.914 0.020 0.000 3.085 27 V HA 0.021 4.142 4.120 0.001 0.000 0.245 27 V C 1.972 178.083 176.094 0.029 0.000 1.114 27 V CA 0.328 62.645 62.300 0.029 0.000 1.108 27 V CB -0.207 31.640 31.823 0.040 0.000 0.798 27 V HN 0.562 nan 8.190 nan 0.000 0.471 28 I N -0.141 120.444 120.570 0.024 0.000 2.252 28 I HA -0.051 4.119 4.170 0.001 0.000 0.245 28 I C 1.346 177.476 176.117 0.022 0.000 1.102 28 I CA 1.453 62.767 61.300 0.023 0.000 1.385 28 I CB -0.612 37.399 38.000 0.019 0.000 1.064 28 I HN 0.243 nan 8.210 nan 0.000 0.414 29 S N 0.906 116.617 115.700 0.019 0.000 2.426 29 S HA 0.603 5.073 4.470 0.001 0.000 0.236 29 S C 0.381 174.990 174.600 0.014 0.000 1.368 29 S CA -0.556 57.655 58.200 0.017 0.000 1.154 29 S CB 0.002 63.212 63.200 0.015 0.000 1.037 29 S HN 0.385 nan 8.310 nan 0.000 0.481 30 G N 2.553 111.363 108.800 0.016 0.000 2.508 30 G HA2 0.466 4.427 3.960 0.001 0.000 0.278 30 G HA3 0.466 4.427 3.960 0.001 0.000 0.278 30 G C -0.019 174.884 174.900 0.004 0.000 1.389 30 G CA -0.840 44.265 45.100 0.009 0.000 1.050 30 G HN 0.690 nan 8.290 nan 0.000 0.522 31 I N 2.738 123.306 120.570 -0.004 0.000 2.668 31 I HA 0.072 4.242 4.170 0.001 0.000 0.285 31 I C -1.318 174.800 176.117 0.003 0.000 1.168 31 I CA -0.968 60.327 61.300 -0.007 0.000 1.424 31 I CB 0.883 38.870 38.000 -0.021 0.000 1.377 31 I HN 0.279 nan 8.210 nan 0.000 0.560 32 P HA 0.209 nan 4.420 nan 0.000 0.274 32 P C -0.648 176.674 177.300 0.037 0.000 1.246 32 P CA -0.177 62.939 63.100 0.026 0.000 0.795 32 P CB 0.945 32.665 31.700 0.033 0.000 1.006 33 I N 1.389 121.987 120.570 0.046 0.000 2.307 33 I HA 0.139 4.309 4.170 0.001 0.000 0.289 33 I C 0.287 176.463 176.117 0.098 0.000 1.021 33 I CA -0.980 60.350 61.300 0.050 0.000 1.224 33 I CB 0.263 38.273 38.000 0.017 0.000 1.376 33 I HN 0.296 nan 8.210 nan 0.000 0.470 34 Y N 8.268 128.557 120.300 -0.018 0.000 2.544 34 Y HA 0.273 4.823 4.550 0.001 0.000 0.330 34 Y C 0.061 175.963 175.900 0.003 0.000 1.136 34 Y CA -0.136 57.961 58.100 -0.006 0.000 1.417 34 Y CB 0.304 38.760 38.460 -0.008 0.000 1.229 34 Y HN 0.530 nan 8.280 nan 0.000 0.532 35 R N 4.590 124.862 120.500 -0.380 0.000 2.673 35 R HA 0.580 4.921 4.340 0.001 0.000 0.281 35 R C -1.342 174.681 176.300 -0.461 0.000 0.991 35 R CA -0.606 55.271 56.100 -0.372 0.000 0.896 35 R CB 1.623 31.839 30.300 -0.139 0.000 1.201 35 R HN 0.650 nan 8.270 nan 0.000 0.457 36 V N 3.373 123.074 119.914 -0.355 0.000 3.013 36 V HA 0.185 4.306 4.120 0.001 0.000 0.238 36 V C 0.624 176.675 176.094 -0.071 0.000 1.161 36 V CA 0.675 62.848 62.300 -0.212 0.000 1.170 36 V CB 0.346 32.082 31.823 -0.145 0.000 0.917 36 V HN 0.756 nan 8.190 nan 0.000 0.478 37 M N 0.800 120.386 119.600 -0.023 0.000 2.535 37 M HA 0.669 5.150 4.480 0.001 0.000 0.314 37 M C -0.863 175.449 176.300 0.020 0.000 1.153 37 M CA -0.873 54.447 55.300 0.032 0.000 0.924 37 M CB 1.879 34.548 32.600 0.115 0.000 1.710 37 M HN 0.201 nan 8.290 nan 0.000 0.451 38 D N 1.856 122.275 120.400 0.031 0.000 2.414 38 D HA 0.202 4.843 4.640 0.001 0.000 0.259 38 D C 0.508 176.833 176.300 0.042 0.000 1.269 38 D CA -0.298 53.718 54.000 0.026 0.000 1.028 38 D CB 0.620 41.429 40.800 0.016 0.000 1.093 38 D HN 0.756 nan 8.370 nan 0.000 0.545 39 R N -1.451 119.069 120.500 0.034 0.000 2.237 39 R HA -0.078 4.263 4.340 0.001 0.000 0.219 39 R C 1.217 177.518 176.300 0.001 0.000 1.080 39 R CA 0.960 57.088 56.100 0.047 0.000 0.995 39 R CB -0.135 30.193 30.300 0.047 0.000 0.875 39 R HN 0.441 nan 8.270 nan 0.000 0.462 40 Q N -0.863 118.905 119.800 -0.053 0.000 2.280 40 Q HA 0.180 4.520 4.340 0.001 0.000 0.202 40 Q C 0.679 176.670 176.000 -0.015 0.000 0.903 40 Q CA 0.542 56.243 55.803 -0.170 0.000 0.948 40 Q CB 1.063 29.715 28.738 -0.144 0.000 1.058 40 Q HN 0.430 nan 8.270 nan 0.000 0.493 41 G N 0.012 108.878 108.800 0.109 0.000 2.153 41 G HA2 -0.257 3.703 3.960 0.001 0.000 0.252 41 G HA3 -0.257 3.703 3.960 0.001 0.000 0.252 41 G C -0.220 174.813 174.900 0.220 0.000 0.994 41 G CA -0.131 45.101 45.100 0.220 0.000 0.698 41 G HN 0.198 nan 8.290 nan 0.000 0.521 42 Q N 0.025 119.897 119.800 0.119 0.000 2.243 42 Q HA 0.467 4.808 4.340 0.001 0.000 0.252 42 Q C 0.860 176.912 176.000 0.088 0.000 0.909 42 Q CA -0.793 55.067 55.803 0.094 0.000 0.922 42 Q CB 1.330 30.089 28.738 0.035 0.000 1.215 42 Q HN 0.313 nan 8.270 nan 0.000 0.427 43 I N 3.711 124.331 120.570 0.084 0.000 2.598 43 I HA -0.065 4.105 4.170 0.001 0.000 0.284 43 I C 1.578 177.700 176.117 0.009 0.000 1.140 43 I CA 0.414 61.728 61.300 0.023 0.000 1.420 43 I CB 0.106 38.096 38.000 -0.018 0.000 1.387 43 I HN 0.665 nan 8.210 nan 0.000 0.553 44 I N 4.875 125.443 120.570 -0.003 0.000 2.480 44 I HA -0.087 4.084 4.170 0.001 0.000 0.251 44 I C 0.773 176.894 176.117 0.007 0.000 1.124 44 I CA 0.817 62.119 61.300 0.002 0.000 1.444 44 I CB -0.008 37.990 38.000 -0.004 0.000 1.098 44 I HN 0.579 nan 8.210 nan 0.000 0.428 45 N N 0.335 119.038 118.700 0.005 0.000 2.577 45 N HA 0.223 4.964 4.740 0.001 0.000 0.275 45 N C -2.140 173.379 175.510 0.015 0.000 1.091 45 N CA -2.056 51.006 53.050 0.020 0.000 0.843 45 N CB 1.509 40.020 38.487 0.040 0.000 1.295 45 N HN -0.251 nan 8.380 nan 0.000 0.530 46 P HA -0.170 nan 4.420 nan 0.000 0.217 46 P C 1.085 178.414 177.300 0.048 0.000 1.148 46 P CA 1.357 64.477 63.100 0.033 0.000 0.834 46 P CB 0.219 31.952 31.700 0.056 0.000 0.783 47 S N -1.295 114.434 115.700 0.048 0.000 2.474 47 S HA -0.101 4.370 4.470 0.001 0.000 0.235 47 S C 1.552 176.184 174.600 0.053 0.000 0.997 47 S CA 0.867 59.100 58.200 0.055 0.000 0.949 47 S CB -0.713 62.515 63.200 0.047 0.000 0.766 47 S HN 0.146 nan 8.310 nan 0.000 0.517 48 E N 1.114 121.340 120.200 0.043 0.000 2.472 48 E HA 0.149 4.500 4.350 0.001 0.000 0.196 48 E C -0.241 176.347 176.600 -0.019 0.000 1.033 48 E CA -0.007 56.431 56.400 0.064 0.000 0.886 48 E CB -0.147 29.634 29.700 0.134 0.000 0.944 48 E HN 0.531 nan 8.360 nan 0.000 0.492 49 D N 2.349 122.674 120.400 -0.125 0.000 2.401 49 D HA -0.001 4.639 4.640 0.001 0.000 0.254 49 D C -1.435 174.669 176.300 -0.328 0.000 1.192 49 D CA -1.751 52.027 54.000 -0.371 0.000 0.885 49 D CB 1.395 41.827 40.800 -0.614 0.000 1.147 49 D HN -0.090 nan 8.370 nan 0.000 0.478 50 P HA -0.071 nan 4.420 nan 0.000 0.233 50 P C -0.246 177.006 177.300 -0.081 0.000 1.167 50 P CA 0.214 63.247 63.100 -0.112 0.000 0.770 50 P CB 0.012 31.676 31.700 -0.061 0.000 0.837 51 H N -0.754 118.219 119.070 -0.161 0.000 2.527 51 H HA -0.130 4.427 4.556 0.001 0.000 0.321 51 H C 0.187 175.504 175.328 -0.017 0.000 1.092 51 H CA 0.189 56.197 56.048 -0.066 0.000 1.118 51 H CB -2.149 27.608 29.762 -0.007 0.000 1.536 51 H HN 0.293 nan 8.280 nan 0.000 0.407 52 L N 1.886 123.093 121.223 -0.027 0.000 2.456 52 L HA 0.112 4.452 4.340 0.001 0.000 0.272 52 L C -1.090 175.877 176.870 0.160 0.000 1.189 52 L CA -1.502 53.348 54.840 0.018 0.000 0.846 52 L CB 0.195 42.209 42.059 -0.074 0.000 1.111 52 L HN 0.091 nan 8.230 nan 0.000 0.475 53 P HA 0.040 nan 4.420 nan 0.000 0.272 53 P C 0.130 177.362 177.300 -0.114 0.000 1.230 53 P CA -0.528 62.593 63.100 0.036 0.000 0.788 53 P CB 0.834 32.531 31.700 -0.006 0.000 0.949 54 K N 1.301 121.411 120.400 -0.484 0.000 2.044 54 K HA -0.234 4.087 4.320 0.001 0.000 0.210 54 K C 1.505 177.833 176.600 -0.452 0.000 1.049 54 K CA 1.973 57.638 56.287 -1.037 0.000 0.927 54 K CB -0.144 31.458 32.500 -1.496 0.000 0.713 54 K HN 0.316 nan 8.250 nan 0.000 0.443 55 E N 0.589 120.622 120.200 -0.278 0.000 2.118 55 E HA -0.202 4.149 4.350 0.001 0.000 0.195 55 E C 1.961 178.513 176.600 -0.081 0.000 0.992 55 E CA 1.578 57.884 56.400 -0.156 0.000 0.804 55 E CB -0.023 29.612 29.700 -0.109 0.000 0.741 55 E HN 0.299 nan 8.360 nan 0.000 0.458 56 K N 0.334 120.711 120.400 -0.038 0.000 2.062 56 K HA -0.066 4.255 4.320 0.001 0.000 0.205 56 K C 1.876 178.515 176.600 0.065 0.000 1.051 56 K CA 0.820 57.131 56.287 0.040 0.000 0.941 56 K CB 0.115 32.647 32.500 0.052 0.000 0.719 56 K HN -0.028 nan 8.250 nan 0.000 0.440 57 V N 1.559 121.519 119.914 0.077 0.000 2.427 57 V HA -0.207 3.913 4.120 0.001 0.000 0.248 57 V C 2.202 178.346 176.094 0.084 0.000 1.051 57 V CA 1.421 63.820 62.300 0.165 0.000 1.048 57 V CB -0.378 31.713 31.823 0.446 0.000 0.666 57 V HN 0.305 nan 8.190 nan 0.000 0.456 58 L N -0.017 121.201 121.223 -0.008 0.000 2.083 58 L HA -0.218 4.123 4.340 0.001 0.000 0.209 58 L C 2.584 179.393 176.870 -0.102 0.000 1.083 58 L CA 1.893 56.667 54.840 -0.110 0.000 0.752 58 L CB -0.621 41.347 42.059 -0.152 0.000 0.899 58 L HN 0.321 nan 8.230 nan 0.000 0.433 59 K N 0.716 121.092 120.400 -0.039 0.000 2.057 59 K HA -0.175 4.146 4.320 0.001 0.000 0.207 59 K C 2.133 178.789 176.600 0.094 0.000 1.049 59 K CA 1.197 57.484 56.287 0.001 0.000 0.931 59 K CB -0.058 32.465 32.500 0.038 0.000 0.714 59 K HN 0.229 nan 8.250 nan 0.000 0.440 60 L N -0.171 121.129 121.223 0.128 0.000 2.012 60 L HA -0.220 4.120 4.340 0.001 0.000 0.210 60 L C 2.539 179.440 176.870 0.051 0.000 1.073 60 L CA 1.530 56.434 54.840 0.108 0.000 0.748 60 L CB -0.766 41.305 42.059 0.020 0.000 0.891 60 L HN 0.245 nan 8.230 nan 0.000 0.431 61 Y N 1.109 121.334 120.300 -0.125 0.000 2.145 61 Y HA -0.243 4.308 4.550 0.001 0.000 0.286 61 Y C 2.587 178.397 175.900 -0.151 0.000 1.145 61 Y CA 1.609 59.593 58.100 -0.194 0.000 1.148 61 Y CB -0.111 38.115 38.460 -0.391 0.000 0.981 61 Y HN -0.010 nan 8.280 nan 0.000 0.507 62 K N -0.644 119.618 120.400 -0.231 0.000 2.148 62 K HA -0.102 4.219 4.320 0.001 0.000 0.204 62 K C 2.224 178.874 176.600 0.083 0.000 1.050 62 K CA 1.298 57.440 56.287 -0.242 0.000 0.942 62 K CB -0.147 31.971 32.500 -0.636 0.000 0.724 62 K HN 0.196 nan 8.250 nan 0.000 0.446 63 S N 1.285 117.019 115.700 0.057 0.000 2.368 63 S HA -0.120 4.351 4.470 0.001 0.000 0.225 63 S C 1.921 176.567 174.600 0.077 0.000 1.030 63 S CA 1.334 59.607 58.200 0.121 0.000 0.999 63 S CB -0.112 63.204 63.200 0.193 0.000 0.844 63 S HN 0.239 nan 8.310 nan 0.000 0.459 64 M N 1.234 120.839 119.600 0.009 0.000 2.132 64 M HA -0.104 4.377 4.480 0.001 0.000 0.263 64 M C 2.573 178.858 176.300 -0.024 0.000 1.065 64 M CA 1.705 56.999 55.300 -0.011 0.000 1.122 64 M CB -0.961 31.612 32.600 -0.044 0.000 1.365 64 M HN 0.492 nan 8.290 nan 0.000 0.411 65 T N -0.757 113.740 114.554 -0.095 0.000 2.857 65 T HA -0.081 4.269 4.350 0.001 0.000 0.266 65 T C 1.676 176.398 174.700 0.037 0.000 1.048 65 T CA 0.783 62.859 62.100 -0.041 0.000 1.139 65 T CB -0.513 68.318 68.868 -0.062 0.000 0.874 65 T HN 0.225 nan 8.240 nan 0.000 0.455 66 L N 0.662 121.962 121.223 0.127 0.000 2.093 66 L HA 0.218 4.558 4.340 0.001 0.000 0.208 66 L C 2.281 179.143 176.870 -0.013 0.000 1.085 66 L CA 1.269 56.140 54.840 0.052 0.000 0.755 66 L CB -1.068 41.097 42.059 0.177 0.000 0.904 66 L HN 0.278 nan 8.230 nan 0.000 0.435 67 L N 0.018 121.238 121.223 -0.006 0.000 2.042 67 L HA -0.246 4.094 4.340 0.001 0.000 0.210 67 L C 2.370 179.228 176.870 -0.020 0.000 1.076 67 L CA 1.993 56.795 54.840 -0.063 0.000 0.749 67 L CB -1.071 40.956 42.059 -0.053 0.000 0.893 67 L HN 0.516 nan 8.230 nan 0.000 0.432 68 N N -1.294 117.429 118.700 0.038 0.000 2.120 68 N HA -0.186 4.554 4.740 0.001 0.000 0.188 68 N C 1.588 177.142 175.510 0.075 0.000 1.024 68 N CA 1.919 55.041 53.050 0.120 0.000 0.852 68 N CB -0.006 38.549 38.487 0.113 0.000 1.003 68 N HN 0.439 nan 8.380 nan 0.000 0.424 69 T N 1.485 116.031 114.554 -0.013 0.000 2.684 69 T HA -0.165 4.186 4.350 0.001 0.000 0.267 69 T C 1.940 176.603 174.700 -0.061 0.000 1.036 69 T CA 1.395 63.458 62.100 -0.062 0.000 1.148 69 T CB -0.179 68.608 68.868 -0.136 0.000 0.863 69 T HN 0.304 nan 8.240 nan 0.000 0.436 70 M N 0.830 120.390 119.600 -0.066 0.000 2.132 70 M HA -0.134 4.347 4.480 0.001 0.000 0.263 70 M C 1.709 177.969 176.300 -0.067 0.000 1.065 70 M CA 1.685 56.938 55.300 -0.079 0.000 1.122 70 M CB -0.169 32.357 32.600 -0.123 0.000 1.365 70 M HN 0.024 nan 8.290 nan 0.000 0.411 71 D N 0.296 120.698 120.400 0.003 0.000 2.123 71 D HA -0.166 4.475 4.640 0.001 0.000 0.196 71 D C 2.026 178.368 176.300 0.070 0.000 0.992 71 D CA 1.357 55.397 54.000 0.066 0.000 0.833 71 D CB -0.246 40.532 40.800 -0.038 0.000 0.954 71 D HN 0.410 nan 8.370 nan 0.000 0.455 72 R N -0.063 120.505 120.500 0.112 0.000 2.073 72 R HA -0.046 4.295 4.340 0.001 0.000 0.234 72 R C 2.562 178.863 176.300 0.002 0.000 1.134 72 R CA 0.819 56.983 56.100 0.106 0.000 0.952 72 R CB -0.264 30.061 30.300 0.042 0.000 0.850 72 R HN 0.247 nan 8.270 nan 0.000 0.433 73 I N 0.563 121.066 120.570 -0.111 0.000 2.202 73 I HA -0.255 3.916 4.170 0.001 0.000 0.242 73 I C 2.123 178.078 176.117 -0.270 0.000 1.091 73 I CA 1.195 62.351 61.300 -0.240 0.000 1.368 73 I CB -0.107 37.705 38.000 -0.313 0.000 1.058 73 I HN 0.134 nan 8.210 nan 0.000 0.410 74 L N -0.821 120.208 121.223 -0.324 0.000 2.217 74 L HA -0.206 4.135 4.340 0.001 0.000 0.211 74 L C 2.588 179.099 176.870 -0.599 0.000 1.107 74 L CA 1.011 55.540 54.840 -0.518 0.000 0.783 74 L CB -0.601 40.868 42.059 -0.984 0.000 0.919 74 L HN 0.269 nan 8.230 nan 0.000 0.442 75 Y N 1.401 121.387 120.300 -0.523 0.000 2.145 75 Y HA -0.327 4.224 4.550 0.001 0.000 0.286 75 Y C 2.593 178.423 175.900 -0.117 0.000 1.145 75 Y CA 2.054 60.034 58.100 -0.200 0.000 1.148 75 Y CB 0.002 38.460 38.460 -0.003 0.000 0.981 75 Y HN 0.149 nan 8.280 nan 0.000 0.507 76 E N -0.140 120.023 120.200 -0.061 0.000 2.118 76 E HA -0.216 4.135 4.350 0.001 0.000 0.195 76 E C 2.455 178.970 176.600 -0.142 0.000 0.992 76 E CA 1.643 57.976 56.400 -0.111 0.000 0.804 76 E CB -0.677 28.987 29.700 -0.060 0.000 0.741 76 E HN 0.380 nan 8.360 nan 0.000 0.458 77 S N -0.736 114.897 115.700 -0.113 0.000 2.368 77 S HA -0.190 4.281 4.470 0.001 0.000 0.225 77 S C 1.888 176.448 174.600 -0.067 0.000 1.030 77 S CA 1.427 59.640 58.200 0.022 0.000 0.999 77 S CB -0.319 63.021 63.200 0.232 0.000 0.844 77 S HN 0.350 nan 8.310 nan 0.000 0.459 78 Q N 0.839 120.533 119.800 -0.177 0.000 2.079 78 Q HA -0.063 4.278 4.340 0.001 0.000 0.200 78 Q C 2.184 178.066 176.000 -0.198 0.000 0.974 78 Q CA 1.153 56.847 55.803 -0.182 0.000 0.840 78 Q CB -0.285 28.328 28.738 -0.209 0.000 0.898 78 Q HN 0.440 nan 8.270 nan 0.000 0.430 79 R N 0.346 120.669 120.500 -0.296 0.000 2.127 79 R HA -0.123 4.218 4.340 0.001 0.000 0.238 79 R C 1.980 178.214 176.300 -0.109 0.000 1.134 79 R CA 1.167 57.131 56.100 -0.227 0.000 0.975 79 R CB -0.269 29.887 30.300 -0.241 0.000 0.865 79 R HN 0.504 nan 8.270 nan 0.000 0.447 80 Q N -0.677 119.075 119.800 -0.080 0.000 2.403 80 Q HA 0.109 4.450 4.340 0.001 0.000 0.203 80 Q C 0.733 176.724 176.000 -0.016 0.000 0.932 80 Q CA 0.480 56.265 55.803 -0.030 0.000 0.945 80 Q CB 0.584 29.323 28.738 0.001 0.000 1.045 80 Q HN 0.540 nan 8.270 nan 0.000 0.511 81 G N 1.564 110.345 108.800 -0.032 0.000 2.148 81 G HA2 -0.348 3.613 3.960 0.001 0.000 0.254 81 G HA3 -0.348 3.613 3.960 0.001 0.000 0.254 81 G C 0.787 175.681 174.900 -0.009 0.000 0.981 81 G CA 0.583 45.672 45.100 -0.019 0.000 0.670 81 G HN 0.343 nan 8.290 nan 0.000 0.528 82 R N -0.183 120.320 120.500 0.004 0.000 2.090 82 R HA 0.236 4.577 4.340 0.001 0.000 0.228 82 R C 1.715 177.959 176.300 -0.093 0.000 1.110 82 R CA 1.503 57.626 56.100 0.037 0.000 0.973 82 R CB -0.098 30.292 30.300 0.151 0.000 0.869 82 R HN 0.781 nan 8.270 nan 0.000 0.440 83 I N -2.931 117.530 120.570 -0.181 0.000 2.846 83 I HA 0.303 4.474 4.170 0.001 0.000 0.307 83 I C 0.976 177.033 176.117 -0.100 0.000 1.053 83 I CA -0.794 60.338 61.300 -0.279 0.000 1.050 83 I CB 2.227 39.981 38.000 -0.410 0.000 1.239 83 I HN -0.151 nan 8.210 nan 0.000 0.439 84 S N 2.740 118.413 115.700 -0.045 0.000 2.527 84 S HA 0.213 4.684 4.470 0.001 0.000 0.222 84 S C 0.007 174.699 174.600 0.153 0.000 0.985 84 S CA 0.175 58.394 58.200 0.031 0.000 0.921 84 S CB -0.322 62.888 63.200 0.016 0.000 0.772 84 S HN 0.728 nan 8.310 nan 0.000 0.529 85 F N -0.484 119.436 119.950 -0.051 0.000 2.725 85 F HA 0.611 5.139 4.527 0.001 0.000 0.309 85 F C -2.111 173.725 175.800 0.059 0.000 1.132 85 F CA -1.321 56.663 58.000 -0.027 0.000 0.957 85 F CB 0.866 39.832 39.000 -0.055 0.000 1.286 85 F HN 0.029 nan 8.300 nan 0.000 0.440 86 Y N 5.249 125.063 120.300 -0.811 0.000 2.558 86 Y HA 0.720 5.271 4.550 0.001 0.000 0.333 86 Y C -2.012 173.370 175.900 -0.864 0.000 1.125 86 Y CA -1.278 56.433 58.100 -0.647 0.000 1.039 86 Y CB 1.769 40.061 38.460 -0.280 0.000 1.331 86 Y HN 0.563 nan 8.280 nan 0.000 0.456 87 M N 4.712 123.516 119.600 -1.328 0.000 2.259 87 M HA 0.325 4.806 4.480 0.001 0.000 0.304 87 M C -0.211 175.529 176.300 -0.934 0.000 1.019 87 M CA -0.627 54.129 55.300 -0.906 0.000 0.922 87 M CB 1.515 33.678 32.600 -0.730 0.000 1.600 87 M HN 0.817 nan 8.290 nan 0.000 0.433 88 T N -0.767 113.461 114.554 -0.544 0.000 2.788 88 T HA 0.426 4.777 4.350 0.001 0.000 0.280 88 T C 0.638 175.074 174.700 -0.439 0.000 0.984 88 T CA -0.570 61.205 62.100 -0.542 0.000 0.972 88 T CB 1.136 69.481 68.868 -0.873 0.000 1.039 88 T HN 0.618 nan 8.240 nan 0.000 0.530 89 N N -0.339 118.098 118.700 -0.439 0.000 2.204 89 N HA 0.085 4.826 4.740 0.001 0.000 0.219 89 N C -0.840 174.637 175.510 -0.056 0.000 1.151 89 N CA -0.101 52.820 53.050 -0.215 0.000 0.867 89 N CB 0.190 38.575 38.487 -0.169 0.000 1.043 89 N HN 0.550 nan 8.380 nan 0.000 0.516 90 Y N 1.116 121.429 120.300 0.021 0.000 2.632 90 Y HA 0.176 4.727 4.550 0.001 0.000 0.329 90 Y C 1.852 177.783 175.900 0.052 0.000 1.174 90 Y CA 0.442 58.584 58.100 0.070 0.000 1.469 90 Y CB -0.092 38.399 38.460 0.053 0.000 1.242 90 Y HN 0.276 nan 8.280 nan 0.000 0.540 91 G N 2.188 111.085 108.800 0.162 0.000 2.225 91 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 91 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 91 G C 0.811 175.711 174.900 -0.001 0.000 0.988 91 G CA 0.294 45.386 45.100 -0.014 0.000 0.625 91 G HN 0.538 nan 8.290 nan 0.000 0.527 92 E N 0.071 120.313 120.200 0.071 0.000 2.538 92 E HA 0.217 4.568 4.350 0.001 0.000 0.207 92 E C 1.655 178.370 176.600 0.191 0.000 1.002 92 E CA 0.390 56.885 56.400 0.158 0.000 0.952 92 E CB 0.377 30.204 29.700 0.212 0.000 1.031 92 E HN 0.634 nan 8.360 nan 0.000 0.476 93 E N 0.472 120.725 120.200 0.088 0.000 2.106 93 E HA -0.088 4.263 4.350 0.001 0.000 0.192 93 E C 2.030 178.663 176.600 0.056 0.000 0.984 93 E CA 1.285 57.735 56.400 0.084 0.000 0.806 93 E CB -0.263 29.494 29.700 0.094 0.000 0.750 93 E HN 0.275 nan 8.360 nan 0.000 0.458 94 G N 0.566 109.372 108.800 0.011 0.000 2.394 94 G HA2 -0.258 3.703 3.960 0.001 0.000 0.215 94 G HA3 -0.258 3.703 3.960 0.001 0.000 0.215 94 G C 1.775 176.659 174.900 -0.027 0.000 1.165 94 G CA 1.387 46.473 45.100 -0.024 0.000 0.784 94 G HN 0.415 nan 8.290 nan 0.000 0.535 95 T N -1.092 113.449 114.554 -0.021 0.000 2.759 95 T HA -0.152 4.198 4.350 0.001 0.000 0.269 95 T C 2.060 176.532 174.700 -0.380 0.000 1.042 95 T CA 1.827 63.873 62.100 -0.090 0.000 1.140 95 T CB -0.467 68.373 68.868 -0.047 0.000 0.864 95 T HN 0.440 nan 8.240 nan 0.000 0.455 96 H N 0.830 119.824 119.070 -0.127 0.000 2.355 96 H HA 0.233 4.790 4.556 0.001 0.000 0.303 96 H C 2.650 177.894 175.328 -0.140 0.000 1.061 96 H CA 1.353 57.274 56.048 -0.212 0.000 1.368 96 H CB -0.294 29.331 29.762 -0.229 0.000 1.412 96 H HN 0.344 nan 8.280 nan 0.000 0.523 97 V N -1.195 118.719 119.914 0.000 0.000 2.358 97 V HA -0.022 4.099 4.120 0.001 0.000 0.246 97 V C 2.296 178.280 176.094 -0.184 0.000 1.047 97 V CA 1.960 64.220 62.300 -0.068 0.000 1.035 97 V CB -1.149 30.681 31.823 0.011 0.000 0.658 97 V HN 0.434 nan 8.190 nan 0.000 0.452 98 G N 0.920 109.662 108.800 -0.096 0.000 2.418 98 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 98 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 98 G C 1.862 176.770 174.900 0.015 0.000 1.158 98 G CA 1.646 46.736 45.100 -0.017 0.000 0.771 98 G HN 0.825 nan 8.290 nan 0.000 0.545 99 S N 1.182 116.839 115.700 -0.072 0.000 2.371 99 S HA 0.215 4.685 4.470 0.001 0.000 0.224 99 S C 2.628 177.180 174.600 -0.080 0.000 1.029 99 S CA 1.359 59.505 58.200 -0.088 0.000 0.978 99 S CB -0.483 62.548 63.200 -0.283 0.000 0.833 99 S HN 0.556 nan 8.310 nan 0.000 0.466 100 A N 2.241 124.999 122.820 -0.103 0.000 1.933 100 A HA 0.264 4.585 4.320 0.001 0.000 0.218 100 A C 2.494 179.937 177.584 -0.235 0.000 1.175 100 A CA 1.760 53.750 52.037 -0.079 0.000 0.628 100 A CB -1.453 17.542 19.000 -0.009 0.000 0.814 100 A HN 0.913 nan 8.150 nan 0.000 0.444 101 A N -0.630 121.868 122.820 -0.538 0.000 2.067 101 A HA 0.272 4.593 4.320 0.001 0.000 0.219 101 A C 2.183 179.844 177.584 0.129 0.000 1.158 101 A CA 1.641 53.442 52.037 -0.394 0.000 0.661 101 A CB -0.586 18.205 19.000 -0.348 0.000 0.801 101 A HN 1.035 nan 8.150 nan 0.000 0.452 102 A N -0.959 121.863 122.820 0.004 0.000 2.218 102 A HA 0.483 4.804 4.320 0.001 0.000 0.209 102 A C 0.829 178.349 177.584 -0.106 0.000 1.168 102 A CA -0.117 51.786 52.037 -0.223 0.000 0.804 102 A CB -0.187 18.484 19.000 -0.548 0.000 0.834 102 A HN 0.415 nan 8.150 nan 0.000 0.482 103 L N 0.264 121.476 121.223 -0.018 0.000 2.399 103 L HA 0.323 4.663 4.340 0.001 0.000 0.265 103 L C -0.582 176.321 176.870 0.054 0.000 1.089 103 L CA -1.022 53.824 54.840 0.010 0.000 0.802 103 L CB 0.593 42.680 42.059 0.046 0.000 1.180 103 L HN 0.062 nan 8.230 nan 0.000 0.454 104 D N 0.503 120.921 120.400 0.031 0.000 2.341 104 D HA 0.060 4.701 4.640 0.001 0.000 0.245 104 D C 0.934 177.269 176.300 0.059 0.000 1.106 104 D CA -0.175 53.849 54.000 0.040 0.000 0.905 104 D CB 0.689 41.491 40.800 0.003 0.000 1.202 104 D HN 0.364 nan 8.370 nan 0.000 0.426 105 N N 0.226 118.973 118.700 0.078 0.000 2.272 105 N HA -0.135 4.606 4.740 0.001 0.000 0.185 105 N C 1.342 176.900 175.510 0.080 0.000 1.014 105 N CA 1.157 54.273 53.050 0.110 0.000 0.870 105 N CB -0.151 38.401 38.487 0.108 0.000 0.975 105 N HN 0.517 nan 8.380 nan 0.000 0.433 106 T N -2.352 112.168 114.554 -0.057 0.000 3.086 106 T HA 0.085 4.436 4.350 0.001 0.000 0.250 106 T C 0.255 174.758 174.700 -0.328 0.000 1.074 106 T CA -0.398 61.477 62.100 -0.375 0.000 0.988 106 T CB 0.124 68.786 68.868 -0.344 0.000 0.988 106 T HN -0.134 nan 8.240 nan 0.000 0.530 107 D N 2.031 122.370 120.400 -0.102 0.000 2.455 107 D HA 0.217 4.857 4.640 0.001 0.000 0.241 107 D C -0.173 176.135 176.300 0.014 0.000 1.138 107 D CA -0.303 53.671 54.000 -0.043 0.000 0.877 107 D CB 0.940 41.740 40.800 0.000 0.000 1.187 107 D HN 0.186 nan 8.370 nan 0.000 0.451 108 L N 3.217 124.458 121.223 0.031 0.000 2.331 108 L HA 0.206 4.546 4.340 0.001 0.000 0.278 108 L C -0.728 176.193 176.870 0.086 0.000 1.106 108 L CA -0.230 54.653 54.840 0.071 0.000 0.824 108 L CB 1.312 43.430 42.059 0.099 0.000 1.142 108 L HN 0.087 nan 8.230 nan 0.000 0.443 109 V N 5.849 125.758 119.914 -0.008 0.000 2.459 109 V HA 0.462 4.582 4.120 0.001 0.000 0.295 109 V C -0.478 175.442 176.094 -0.291 0.000 1.029 109 V CA -0.445 61.851 62.300 -0.006 0.000 0.874 109 V CB 1.327 33.187 31.823 0.062 0.000 0.985 109 V HN 0.502 nan 8.190 nan 0.000 0.438 110 F N 2.338 122.232 119.950 -0.093 0.000 2.522 110 F HA 0.911 5.439 4.527 0.001 0.000 0.324 110 F C 0.775 176.573 175.800 -0.004 0.000 1.077 110 F CA -0.114 57.813 58.000 -0.122 0.000 0.944 110 F CB 2.343 41.330 39.000 -0.022 0.000 1.175 110 F HN 0.675 nan 8.300 nan 0.000 0.468 111 G N 1.047 109.899 108.800 0.087 0.000 2.753 111 G HA2 0.517 4.478 3.960 0.001 0.000 0.303 111 G HA3 0.517 4.478 3.960 0.001 0.000 0.303 111 G C -1.354 173.605 174.900 0.097 0.000 1.242 111 G CA -0.266 44.940 45.100 0.176 0.000 0.810 111 G HN 0.565 nan 8.290 nan 0.000 0.515 112 Q N -2.954 116.893 119.800 0.080 0.000 2.573 112 Q HA 0.326 4.667 4.340 0.001 0.000 0.256 112 Q C 0.526 176.529 176.000 0.006 0.000 0.903 112 Q CA -0.311 55.446 55.803 -0.077 0.000 0.554 112 Q CB 0.224 28.832 28.738 -0.216 0.000 3.562 112 Q HN 0.360 nan 8.270 nan 0.000 0.240 113 Y N 0.184 120.482 120.300 -0.005 0.000 2.482 113 Y HA 0.294 4.845 4.550 0.001 0.000 0.270 113 Y C 0.922 176.758 175.900 -0.106 0.000 1.152 113 Y CA 0.441 58.499 58.100 -0.071 0.000 1.292 113 Y CB 0.802 39.234 38.460 -0.047 0.000 1.070 113 Y HN 0.156 nan 8.280 nan 0.000 0.528 114 R N 0.078 120.603 120.500 0.042 0.000 2.586 114 R HA 0.180 4.521 4.340 0.001 0.000 0.336 114 R C 0.042 175.977 176.300 -0.609 0.000 1.060 114 R CA 0.145 56.140 56.100 -0.176 0.000 1.079 114 R CB 0.286 30.559 30.300 -0.046 0.000 1.317 114 R HN 0.179 nan 8.270 nan 0.000 0.568 115 E N 0.105 120.099 120.200 -0.344 0.000 2.548 115 E HA 0.257 4.607 4.350 0.001 0.000 0.206 115 E C 1.267 177.775 176.600 -0.155 0.000 1.005 115 E CA 0.058 56.200 56.400 -0.429 0.000 0.951 115 E CB 0.724 30.420 29.700 -0.007 0.000 1.035 115 E HN 0.186 nan 8.360 nan 0.000 0.470 116 A N 0.450 123.199 122.820 -0.118 0.000 2.024 116 A HA -0.106 4.215 4.320 0.001 0.000 0.220 116 A C 2.262 179.795 177.584 -0.085 0.000 1.164 116 A CA 1.703 53.702 52.037 -0.063 0.000 0.643 116 A CB -0.921 18.027 19.000 -0.086 0.000 0.806 116 A HN 0.360 nan 8.150 nan 0.000 0.451 117 G N -0.611 108.118 108.800 -0.119 0.000 2.448 117 G HA2 -0.096 3.864 3.960 0.001 0.000 0.219 117 G HA3 -0.096 3.864 3.960 0.001 0.000 0.219 117 G C 1.436 176.390 174.900 0.089 0.000 1.127 117 G CA 1.170 46.271 45.100 0.002 0.000 0.766 117 G HN 0.335 nan 8.290 nan 0.000 0.552 118 V N 0.753 120.703 119.914 0.061 0.000 2.307 118 V HA -0.118 4.002 4.120 0.001 0.000 0.245 118 V C 2.882 179.044 176.094 0.113 0.000 1.045 118 V CA 1.392 63.779 62.300 0.144 0.000 1.024 118 V CB -0.426 31.536 31.823 0.231 0.000 0.651 118 V HN 0.350 nan 8.190 nan 0.000 0.449 119 L N -1.189 119.968 121.223 -0.110 0.000 2.046 119 L HA -0.232 4.109 4.340 0.001 0.000 0.208 119 L C 2.510 179.445 176.870 0.107 0.000 1.077 119 L CA 1.828 56.536 54.840 -0.220 0.000 0.747 119 L CB -0.473 41.163 42.059 -0.705 0.000 0.896 119 L HN 0.362 nan 8.230 nan 0.000 0.432 120 M N -1.054 118.708 119.600 0.270 0.000 2.117 120 M HA -0.277 4.203 4.480 0.001 0.000 0.262 120 M C 2.183 178.597 176.300 0.191 0.000 1.065 120 M CA 1.833 57.308 55.300 0.291 0.000 1.114 120 M CB -0.580 32.131 32.600 0.185 0.000 1.361 120 M HN 0.187 nan 8.290 nan 0.000 0.408 121 Y N 0.423 120.778 120.300 0.091 0.000 2.224 121 Y HA -0.104 4.447 4.550 0.001 0.000 0.289 121 Y C 1.603 177.550 175.900 0.079 0.000 1.146 121 Y CA 1.738 59.885 58.100 0.079 0.000 1.182 121 Y CB -0.124 38.382 38.460 0.077 0.000 0.983 121 Y HN 0.179 nan 8.280 nan 0.000 0.524 122 R N 1.011 121.570 120.500 0.098 0.000 2.340 122 R HA -0.042 4.299 4.340 0.001 0.000 0.215 122 R C -0.447 175.854 176.300 0.002 0.000 1.017 122 R CA 0.842 56.962 56.100 0.034 0.000 1.111 122 R CB -0.371 29.995 30.300 0.110 0.000 1.049 122 R HN 0.362 nan 8.270 nan 0.000 0.490 123 D N -0.832 119.564 120.400 -0.008 0.000 2.870 123 D HA -0.252 4.389 4.640 0.001 0.000 0.228 123 D C -0.719 175.600 176.300 0.033 0.000 1.147 123 D CA 0.908 54.911 54.000 0.005 0.000 0.757 123 D CB -1.531 39.249 40.800 -0.034 0.000 1.091 123 D HN 0.299 nan 8.370 nan 0.000 0.429 124 Y N 1.075 121.290 120.300 -0.141 0.000 2.632 124 Y HA 0.271 4.822 4.550 0.001 0.000 0.329 124 Y C -1.853 173.887 175.900 -0.266 0.000 1.174 124 Y CA -1.516 56.392 58.100 -0.320 0.000 1.469 124 Y CB 0.540 38.608 38.460 -0.655 0.000 1.242 124 Y HN -0.116 nan 8.280 nan 0.000 0.540 125 P HA 0.041 nan 4.420 nan 0.000 0.268 125 P C 0.720 177.833 177.300 -0.312 0.000 1.205 125 P CA 0.161 63.048 63.100 -0.354 0.000 0.771 125 P CB 0.772 32.254 31.700 -0.363 0.000 0.858 126 L N 1.746 122.960 121.223 -0.015 0.000 2.079 126 L HA -0.230 4.111 4.340 0.001 0.000 0.210 126 L C 2.302 179.206 176.870 0.056 0.000 1.081 126 L CA 1.680 56.610 54.840 0.150 0.000 0.752 126 L CB -0.627 41.498 42.059 0.110 0.000 0.896 126 L HN 0.541 nan 8.230 nan 0.000 0.433 127 E N 0.702 120.867 120.200 -0.060 0.000 2.130 127 E HA -0.240 4.111 4.350 0.001 0.000 0.196 127 E C 2.233 178.767 176.600 -0.110 0.000 0.998 127 E CA 1.222 57.577 56.400 -0.075 0.000 0.806 127 E CB 0.010 29.648 29.700 -0.104 0.000 0.738 127 E HN 0.531 nan 8.360 nan 0.000 0.459 128 L N -0.532 120.505 121.223 -0.311 0.000 2.249 128 L HA -0.013 4.328 4.340 0.001 0.000 0.207 128 L C 2.178 178.961 176.870 -0.145 0.000 1.090 128 L CA 0.171 54.779 54.840 -0.385 0.000 0.802 128 L CB -0.292 41.218 42.059 -0.914 0.000 0.947 128 L HN 0.133 nan 8.230 nan 0.000 0.453 129 F N 0.450 120.325 119.950 -0.126 0.000 2.095 129 F HA -0.245 4.283 4.527 0.001 0.000 0.298 129 F C 2.544 178.499 175.800 0.257 0.000 1.104 129 F CA 1.630 59.668 58.000 0.063 0.000 1.232 129 F CB -0.518 38.455 39.000 -0.044 0.000 0.987 129 F HN 0.002 nan 8.300 nan 0.000 0.475 130 M N -0.901 118.919 119.600 0.368 0.000 2.349 130 M HA -0.032 4.448 4.480 0.001 0.000 0.266 130 M C 2.390 178.882 176.300 0.319 0.000 1.076 130 M CA 1.156 56.667 55.300 0.352 0.000 1.126 130 M CB -0.619 32.135 32.600 0.256 0.000 1.392 130 M HN 0.150 nan 8.290 nan 0.000 0.440 131 A N 0.106 123.041 122.820 0.192 0.000 1.902 131 A HA -0.187 4.134 4.320 0.001 0.000 0.217 131 A C 2.208 179.916 177.584 0.206 0.000 1.181 131 A CA 1.435 53.561 52.037 0.148 0.000 0.623 131 A CB -0.618 18.419 19.000 0.062 0.000 0.818 131 A HN 0.436 nan 8.150 nan 0.000 0.443 132 Q N -0.282 119.686 119.800 0.280 0.000 2.046 132 Q HA -0.156 4.185 4.340 0.001 0.000 0.200 132 Q C 2.231 178.372 176.000 0.235 0.000 0.975 132 Q CA 1.950 57.926 55.803 0.289 0.000 0.836 132 Q CB -0.559 28.449 28.738 0.449 0.000 0.896 132 Q HN 0.672 nan 8.270 nan 0.000 0.428 133 C N -0.143 119.331 119.300 0.290 0.000 2.422 133 C HA -0.114 4.347 4.460 0.001 0.000 0.279 133 C C 2.263 177.203 174.990 -0.084 0.000 1.305 133 C CA 0.331 59.428 59.018 0.131 0.000 1.757 133 C CB -1.255 26.587 27.740 0.169 0.000 1.962 133 C HN 0.489 nan 8.230 nan 0.000 0.499 134 Y N 0.314 120.647 120.300 0.054 0.000 2.500 134 Y HA 0.240 4.791 4.550 0.001 0.000 0.270 134 Y C 2.009 177.894 175.900 -0.026 0.000 1.134 134 Y CA 0.829 58.917 58.100 -0.021 0.000 1.293 134 Y CB -0.433 37.971 38.460 -0.093 0.000 1.063 134 Y HN 0.353 nan 8.280 nan 0.000 0.534 135 G N 1.802 110.672 108.800 0.117 0.000 2.305 135 G HA2 -0.362 3.598 3.960 0.001 0.000 0.287 135 G HA3 -0.362 3.598 3.960 0.001 0.000 0.287 135 G C -0.109 174.820 174.900 0.048 0.000 1.036 135 G CA 0.431 45.575 45.100 0.074 0.000 0.887 135 G HN 0.536 nan 8.290 nan 0.000 0.505 136 N N -0.590 118.147 118.700 0.061 0.000 2.476 136 N HA 0.538 5.279 4.740 0.001 0.000 0.287 136 N C 1.908 177.421 175.510 0.005 0.000 1.262 136 N CA -0.567 52.482 53.050 -0.002 0.000 0.980 136 N CB 0.177 38.645 38.487 -0.031 0.000 1.163 136 N HN 0.610 nan 8.380 nan 0.000 0.592 137 I N -3.767 116.795 120.570 -0.013 0.000 2.567 137 I HA -0.096 4.075 4.170 0.001 0.000 0.257 137 I C 0.982 177.105 176.117 0.010 0.000 1.184 137 I CA 1.123 62.427 61.300 0.007 0.000 1.451 137 I CB -0.386 37.616 38.000 0.002 0.000 1.089 137 I HN 0.303 nan 8.210 nan 0.000 0.441 138 S N -0.037 115.663 115.700 -0.001 0.000 2.527 138 S HA -0.032 4.438 4.470 0.001 0.000 0.222 138 S C 0.594 175.203 174.600 0.015 0.000 0.985 138 S CA 0.180 58.377 58.200 -0.004 0.000 0.921 138 S CB -0.616 62.568 63.200 -0.027 0.000 0.772 138 S HN 0.529 nan 8.310 nan 0.000 0.529 139 D N 1.441 121.865 120.400 0.041 0.000 2.358 139 D HA 0.100 4.741 4.640 0.001 0.000 0.258 139 D C 0.897 177.238 176.300 0.068 0.000 1.223 139 D CA 0.062 54.105 54.000 0.071 0.000 0.886 139 D CB 0.389 41.244 40.800 0.092 0.000 1.120 139 D HN 0.099 nan 8.370 nan 0.000 0.482 140 L N 3.086 124.354 121.223 0.075 0.000 2.465 140 L HA 0.069 4.410 4.340 0.001 0.000 0.224 140 L C 2.139 179.054 176.870 0.075 0.000 1.145 140 L CA 0.703 55.584 54.840 0.067 0.000 0.834 140 L CB -0.036 42.063 42.059 0.066 0.000 0.944 140 L HN 0.539 nan 8.230 nan 0.000 0.451 141 G N -0.715 108.141 108.800 0.093 0.000 2.985 141 G HA2 -0.055 3.906 3.960 0.001 0.000 0.209 141 G HA3 -0.055 3.906 3.960 0.001 0.000 0.209 141 G C 0.871 175.813 174.900 0.070 0.000 1.165 141 G CA -0.208 44.944 45.100 0.087 0.000 0.776 141 G HN 0.369 nan 8.290 nan 0.000 0.541 142 K N -1.468 118.973 120.400 0.069 0.000 3.160 142 K HA -0.207 4.114 4.320 0.001 0.000 0.280 142 K C 1.329 177.969 176.600 0.067 0.000 1.154 142 K CA 0.370 56.696 56.287 0.065 0.000 0.822 142 K CB -1.737 30.799 32.500 0.060 0.000 1.239 142 K HN 1.060 nan 8.250 nan 0.000 0.489 143 G N 0.118 108.958 108.800 0.068 0.000 2.168 143 G HA2 -0.384 3.576 3.960 0.001 0.000 0.257 143 G HA3 -0.384 3.576 3.960 0.001 0.000 0.257 143 G C 0.701 175.625 174.900 0.041 0.000 0.997 143 G CA 0.866 46.003 45.100 0.063 0.000 0.708 143 G HN 0.497 nan 8.290 nan 0.000 0.520 144 R N -0.658 119.858 120.500 0.026 0.000 2.173 144 R HA 0.156 4.497 4.340 0.001 0.000 0.208 144 R C 1.368 177.642 176.300 -0.044 0.000 1.035 144 R CA 0.666 56.763 56.100 -0.005 0.000 1.004 144 R CB 0.129 30.425 30.300 -0.007 0.000 0.917 144 R HN 0.518 nan 8.270 nan 0.000 0.462 145 Q N 0.286 120.057 119.800 -0.048 0.000 2.241 145 Q HA 0.256 4.597 4.340 0.001 0.000 0.262 145 Q C -0.352 175.525 176.000 -0.204 0.000 1.014 145 Q CA -0.726 54.986 55.803 -0.151 0.000 0.885 145 Q CB 1.960 30.631 28.738 -0.111 0.000 1.311 145 Q HN 0.055 nan 8.270 nan 0.000 0.461 146 M N 2.051 121.391 119.600 -0.433 0.000 2.246 146 M HA 0.022 4.502 4.480 0.001 0.000 0.327 146 M C -2.134 174.087 176.300 -0.133 0.000 1.090 146 M CA -0.996 54.068 55.300 -0.394 0.000 1.087 146 M CB 0.349 32.531 32.600 -0.697 0.000 1.587 146 M HN 0.244 nan 8.290 nan 0.000 0.444 147 P HA -0.071 nan 4.420 nan 0.000 0.267 147 P C -0.017 177.438 177.300 0.259 0.000 1.201 147 P CA 0.414 63.623 63.100 0.182 0.000 0.775 147 P CB 0.257 32.096 31.700 0.232 0.000 0.854 148 V N -1.053 118.793 119.914 -0.113 0.000 2.886 148 V HA -0.263 3.858 4.120 0.001 0.000 0.162 148 V C -0.165 175.582 176.094 -0.579 0.000 0.448 148 V CA 1.286 63.165 62.300 -0.701 0.000 1.186 148 V CB -3.121 28.441 31.823 -0.435 0.000 1.373 148 V HN 0.755 nan 8.190 nan 0.000 1.100 149 H N 0.626 119.499 119.070 -0.327 0.000 2.652 149 H HA 0.420 4.977 4.556 0.001 0.000 0.233 149 H C 0.080 175.410 175.328 0.004 0.000 1.762 149 H CA -0.041 55.976 56.048 -0.052 0.000 1.285 149 H CB 0.032 29.819 29.762 0.042 0.000 1.668 149 H HN 0.654 nan 8.280 nan 0.000 0.550 150 Y N 0.581 121.032 120.300 0.251 0.000 2.314 150 Y HA 0.422 4.972 4.550 0.001 0.000 0.334 150 Y C 1.218 177.225 175.900 0.178 0.000 1.266 150 Y CA -0.467 57.723 58.100 0.150 0.000 1.391 150 Y CB 1.268 39.719 38.460 -0.014 0.000 1.306 150 Y HN 0.486 nan 8.280 nan 0.000 0.558 151 G N -0.774 108.167 108.800 0.234 0.000 2.703 151 G HA2 0.468 4.429 3.960 0.001 0.000 0.294 151 G HA3 0.468 4.429 3.960 0.001 0.000 0.294 151 G C -2.245 172.668 174.900 0.021 0.000 1.451 151 G CA -0.709 44.520 45.100 0.214 0.000 0.869 151 G HN 0.828 nan 8.290 nan 0.000 0.516 152 C N 2.610 121.920 119.300 0.016 0.000 2.727 152 C HA 0.574 5.035 4.460 0.001 0.000 0.369 152 C C 1.276 176.243 174.990 -0.037 0.000 1.067 152 C CA -0.706 58.285 59.018 -0.045 0.000 1.273 152 C CB 0.802 28.413 27.740 -0.214 0.000 1.778 152 C HN 1.032 nan 8.230 nan 0.000 0.467 153 K N 2.680 123.053 120.400 -0.045 0.000 2.057 153 K HA -0.142 4.179 4.320 0.001 0.000 0.206 153 K C 1.831 178.288 176.600 -0.239 0.000 1.050 153 K CA 2.074 58.299 56.287 -0.104 0.000 0.935 153 K CB -0.068 32.399 32.500 -0.055 0.000 0.715 153 K HN 0.892 nan 8.250 nan 0.000 0.439 154 E N 0.539 120.640 120.200 -0.166 0.000 2.070 154 E HA -0.212 4.139 4.350 0.001 0.000 0.197 154 E C 1.198 177.603 176.600 -0.326 0.000 1.004 154 E CA 1.356 57.639 56.400 -0.195 0.000 0.805 154 E CB 0.146 29.806 29.700 -0.065 0.000 0.744 154 E HN 0.250 nan 8.360 nan 0.000 0.451 155 R N -0.588 119.796 120.500 -0.194 0.000 2.426 155 R HA 0.103 4.443 4.340 0.001 0.000 0.263 155 R C -0.402 175.921 176.300 0.038 0.000 0.961 155 R CA 0.050 56.119 56.100 -0.052 0.000 1.086 155 R CB 0.166 30.466 30.300 0.000 0.000 1.186 155 R HN 0.271 nan 8.270 nan 0.000 0.537 156 H N -0.767 118.336 119.070 0.055 0.000 2.756 156 H HA -0.234 4.322 4.556 0.001 0.000 0.315 156 H C -1.026 174.324 175.328 0.038 0.000 1.210 156 H CA 0.889 56.955 56.048 0.029 0.000 1.150 156 H CB -1.789 27.994 29.762 0.034 0.000 1.463 156 H HN 0.237 nan 8.280 nan 0.000 0.427 157 F N 0.776 120.670 119.950 -0.093 0.000 2.513 157 F HA 0.400 4.928 4.527 0.001 0.000 0.358 157 F C -0.235 175.454 175.800 -0.185 0.000 1.118 157 F CA -0.774 57.152 58.000 -0.125 0.000 1.037 157 F CB 0.827 39.741 39.000 -0.145 0.000 1.276 157 F HN -0.095 nan 8.300 nan 0.000 0.446 158 V N 4.757 124.367 119.914 -0.506 0.000 2.585 158 V HA 0.033 4.153 4.120 0.001 0.000 0.296 158 V C 0.700 176.652 176.094 -0.237 0.000 1.035 158 V CA -0.042 61.987 62.300 -0.451 0.000 1.084 158 V CB 0.678 31.909 31.823 -0.987 0.000 0.953 158 V HN 0.782 nan 8.190 nan 0.000 0.483 159 T N 7.057 121.587 114.554 -0.041 0.000 2.849 159 T HA 0.042 4.393 4.350 0.001 0.000 0.289 159 T C 0.354 175.089 174.700 0.059 0.000 1.010 159 T CA -0.122 62.028 62.100 0.083 0.000 1.161 159 T CB -0.241 68.676 68.868 0.080 0.000 0.989 159 T HN 0.282 nan 8.240 nan 0.000 0.523 160 I N 3.532 124.175 120.570 0.121 0.000 2.813 160 I HA 0.142 4.312 4.170 0.001 0.000 0.287 160 I C 1.089 177.256 176.117 0.083 0.000 1.196 160 I CA 0.141 61.473 61.300 0.054 0.000 1.421 160 I CB 0.273 38.294 38.000 0.035 0.000 1.365 160 I HN 0.790 nan 8.210 nan 0.000 0.591 161 S N 2.851 118.566 115.700 0.025 0.000 2.568 161 S HA 0.461 4.932 4.470 0.001 0.000 0.293 161 S C 0.598 175.201 174.600 0.005 0.000 1.089 161 S CA -0.624 57.635 58.200 0.098 0.000 0.945 161 S CB 1.817 65.056 63.200 0.066 0.000 1.077 161 S HN 0.486 nan 8.310 nan 0.000 0.485 162 S N 1.094 116.892 115.700 0.164 0.000 2.383 162 S HA 0.105 4.576 4.470 0.001 0.000 0.227 162 S C -2.008 172.583 174.600 -0.014 0.000 1.026 162 S CA 0.510 58.788 58.200 0.131 0.000 0.981 162 S CB -1.512 61.857 63.200 0.283 0.000 0.818 162 S HN 0.657 nan 8.310 nan 0.000 0.472 163 P HA 0.144 nan 4.420 nan 0.000 0.266 163 P C -0.507 176.759 177.300 -0.057 0.000 1.215 163 P CA 0.104 63.191 63.100 -0.022 0.000 0.763 163 P CB 0.157 31.847 31.700 -0.016 0.000 0.806 164 L N 2.752 123.943 121.223 -0.053 0.000 2.485 164 L HA 0.137 4.477 4.340 0.001 0.000 0.275 164 L C 1.453 178.285 176.870 -0.064 0.000 1.207 164 L CA 0.477 55.282 54.840 -0.058 0.000 0.855 164 L CB -0.284 41.765 42.059 -0.016 0.000 1.114 164 L HN 0.618 nan 8.230 nan 0.000 0.485 165 A N 0.928 123.710 122.820 -0.064 0.000 3.396 165 A HA -0.266 4.054 4.320 0.001 0.000 0.267 165 A C 1.686 179.186 177.584 -0.140 0.000 1.139 165 A CA 1.574 53.536 52.037 -0.126 0.000 1.115 165 A CB -2.363 16.525 19.000 -0.186 0.000 1.133 165 A HN 0.938 nan 8.150 nan 0.000 0.920 166 T N -0.897 113.601 114.554 -0.094 0.000 2.881 166 T HA -0.170 4.181 4.350 0.001 0.000 0.270 166 T C 1.745 176.392 174.700 -0.088 0.000 1.068 166 T CA 1.627 63.671 62.100 -0.092 0.000 1.131 166 T CB -0.420 68.415 68.868 -0.055 0.000 0.871 166 T HN 1.096 nan 8.240 nan 0.000 0.479 167 Q N 1.267 121.042 119.800 -0.043 0.000 2.436 167 Q HA 0.064 4.405 4.340 0.001 0.000 0.209 167 Q C 2.089 177.992 176.000 -0.162 0.000 0.965 167 Q CA 0.681 56.477 55.803 -0.013 0.000 0.910 167 Q CB -0.689 28.151 28.738 0.171 0.000 0.980 167 Q HN 0.606 nan 8.270 nan 0.000 0.491 168 I N 2.340 122.812 120.570 -0.162 0.000 2.133 168 I HA -0.142 4.029 4.170 0.001 0.000 0.238 168 I C -0.359 175.647 176.117 -0.185 0.000 1.074 168 I CA 1.143 62.342 61.300 -0.168 0.000 1.342 168 I CB -1.444 36.340 38.000 -0.360 0.000 1.053 168 I HN 0.139 nan 8.210 nan 0.000 0.404 169 P HA -0.132 nan 4.420 nan 0.000 0.222 169 P C 1.311 178.449 177.300 -0.270 0.000 1.153 169 P CA 1.336 64.262 63.100 -0.291 0.000 0.798 169 P CB -0.031 31.425 31.700 -0.406 0.000 0.796 170 Q N 0.292 119.917 119.800 -0.293 0.000 2.084 170 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 170 Q C 2.451 178.071 176.000 -0.634 0.000 0.978 170 Q CA 1.789 57.392 55.803 -0.334 0.000 0.844 170 Q CB -0.770 27.842 28.738 -0.210 0.000 0.898 170 Q HN 0.193 nan 8.270 nan 0.000 0.426 171 A N 0.463 122.677 122.820 -1.010 0.000 1.972 171 A HA -0.139 4.182 4.320 0.001 0.000 0.219 171 A C 2.334 179.663 177.584 -0.424 0.000 1.169 171 A CA 1.302 52.632 52.037 -1.180 0.000 0.635 171 A CB -0.620 17.886 19.000 -0.825 0.000 0.810 171 A HN 0.214 nan 8.150 nan 0.000 0.446 172 V N -0.178 119.595 119.914 -0.236 0.000 2.358 172 V HA -0.164 3.957 4.120 0.001 0.000 0.246 172 V C 2.818 178.915 176.094 0.005 0.000 1.047 172 V CA 1.890 64.154 62.300 -0.061 0.000 1.035 172 V CB -1.448 30.405 31.823 0.050 0.000 0.658 172 V HN 0.598 nan 8.190 nan 0.000 0.452 173 G N -0.289 108.491 108.800 -0.033 0.000 2.418 173 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 173 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 173 G C 1.744 176.699 174.900 0.092 0.000 1.158 173 G CA 1.035 46.163 45.100 0.047 0.000 0.771 173 G HN 0.608 nan 8.290 nan 0.000 0.545 174 A N 0.977 123.820 122.820 0.038 0.000 1.969 174 A HA 0.345 4.666 4.320 0.001 0.000 0.218 174 A C 2.760 180.404 177.584 0.100 0.000 1.169 174 A CA 2.029 54.141 52.037 0.125 0.000 0.635 174 A CB -0.586 18.575 19.000 0.269 0.000 0.810 174 A HN 0.720 nan 8.150 nan 0.000 0.445 175 A N -1.601 121.251 122.820 0.053 0.000 1.930 175 A HA -0.069 4.252 4.320 0.001 0.000 0.217 175 A C 2.095 179.709 177.584 0.049 0.000 1.175 175 A CA 1.497 53.553 52.037 0.031 0.000 0.627 175 A CB -0.752 18.235 19.000 -0.021 0.000 0.815 175 A HN 0.657 nan 8.150 nan 0.000 0.443 176 Y N 0.655 120.957 120.300 0.003 0.000 2.181 176 Y HA -0.134 4.416 4.550 0.001 0.000 0.288 176 Y C 2.665 178.576 175.900 0.019 0.000 1.146 176 Y CA 1.362 59.471 58.100 0.015 0.000 1.164 176 Y CB -0.408 38.069 38.460 0.028 0.000 0.982 176 Y HN 0.315 nan 8.280 nan 0.000 0.515 177 A N 0.213 123.116 122.820 0.138 0.000 1.902 177 A HA -0.127 4.194 4.320 0.001 0.000 0.217 177 A C 2.404 179.979 177.584 -0.015 0.000 1.181 177 A CA 1.811 53.895 52.037 0.078 0.000 0.623 177 A CB -1.460 17.610 19.000 0.117 0.000 0.818 177 A HN 0.580 nan 8.150 nan 0.000 0.443 178 A N -0.041 122.774 122.820 -0.009 0.000 1.902 178 A HA -0.185 4.136 4.320 0.001 0.000 0.217 178 A C 2.122 179.660 177.584 -0.077 0.000 1.181 178 A CA 2.069 54.089 52.037 -0.028 0.000 0.623 178 A CB -0.484 18.510 19.000 -0.009 0.000 0.818 178 A HN 0.590 nan 8.150 nan 0.000 0.443 179 K N -0.423 119.896 120.400 -0.136 0.000 2.032 179 K HA -0.174 4.146 4.320 0.001 0.000 0.209 179 K C 2.257 178.743 176.600 -0.190 0.000 1.048 179 K CA 1.558 57.737 56.287 -0.181 0.000 0.927 179 K CB -0.205 32.130 32.500 -0.276 0.000 0.712 179 K HN 0.422 nan 8.250 nan 0.000 0.441 180 R N -0.254 120.101 120.500 -0.242 0.000 2.092 180 R HA -0.045 4.295 4.340 0.001 0.000 0.231 180 R C 2.282 178.533 176.300 -0.083 0.000 1.119 180 R CA 1.056 57.055 56.100 -0.169 0.000 0.970 180 R CB -0.254 29.959 30.300 -0.145 0.000 0.864 180 R HN 0.264 nan 8.270 nan 0.000 0.440 181 A N 0.985 123.769 122.820 -0.061 0.000 2.172 181 A HA -0.138 4.182 4.320 0.001 0.000 0.216 181 A C 0.614 178.179 177.584 -0.032 0.000 1.154 181 A CA 0.729 52.748 52.037 -0.030 0.000 0.701 181 A CB -0.540 18.451 19.000 -0.014 0.000 0.789 181 A HN 0.571 nan 8.150 nan 0.000 0.465 182 N N -2.437 116.235 118.700 -0.047 0.000 2.725 182 N HA -0.203 4.537 4.740 0.001 0.000 0.251 182 N C 0.143 175.635 175.510 -0.030 0.000 1.031 182 N CA 0.491 53.516 53.050 -0.041 0.000 0.720 182 N CB -0.744 37.721 38.487 -0.035 0.000 0.930 182 N HN 0.627 nan 8.380 nan 0.000 0.543 183 A N 1.082 123.883 122.820 -0.030 0.000 2.812 183 A HA 0.417 4.738 4.320 0.001 0.000 0.294 183 A C 0.652 178.218 177.584 -0.030 0.000 1.014 183 A CA 0.338 52.360 52.037 -0.025 0.000 1.024 183 A CB -0.030 18.959 19.000 -0.020 0.000 1.162 183 A HN 0.597 nan 8.150 nan 0.000 0.511 184 N N -0.328 118.352 118.700 -0.033 0.000 2.727 184 N HA -0.205 4.536 4.740 0.001 0.000 0.251 184 N C -0.283 175.204 175.510 -0.038 0.000 1.040 184 N CA 1.143 54.173 53.050 -0.034 0.000 0.712 184 N CB -0.886 37.584 38.487 -0.028 0.000 0.912 184 N HN 0.793 nan 8.380 nan 0.000 0.545 185 R N 0.391 120.867 120.500 -0.041 0.000 2.750 185 R HA 0.758 5.099 4.340 0.001 0.000 0.281 185 R C -1.188 175.089 176.300 -0.039 0.000 0.972 185 R CA -0.757 55.316 56.100 -0.044 0.000 0.912 185 R CB 1.738 32.010 30.300 -0.047 0.000 1.187 185 R HN 0.028 nan 8.270 nan 0.000 0.464 186 V N 3.757 123.647 119.914 -0.039 0.000 2.975 186 V HA 0.598 4.719 4.120 0.001 0.000 0.318 186 V C -0.910 175.175 176.094 -0.016 0.000 1.077 186 V CA -0.642 61.636 62.300 -0.038 0.000 1.000 186 V CB 2.249 34.038 31.823 -0.057 0.000 1.066 186 V HN 0.576 nan 8.190 nan 0.000 0.452 187 V N 5.240 125.143 119.914 -0.018 0.000 2.513 187 V HA 0.533 4.653 4.120 0.001 0.000 0.299 187 V C -0.204 175.871 176.094 -0.031 0.000 1.035 187 V CA -0.499 61.818 62.300 0.028 0.000 0.889 187 V CB 1.631 33.484 31.823 0.049 0.000 0.988 187 V HN 0.717 nan 8.190 nan 0.000 0.440 188 I N 3.961 124.539 120.570 0.015 0.000 2.530 188 I HA 0.647 4.817 4.170 0.001 0.000 0.297 188 I C -0.894 175.221 176.117 -0.004 0.000 1.011 188 I CA -0.275 60.976 61.300 -0.082 0.000 1.107 188 I CB 1.452 39.352 38.000 -0.167 0.000 1.285 188 I HN 0.773 nan 8.210 nan 0.000 0.436 189 C N 7.548 126.825 119.300 -0.039 0.000 2.346 189 C HA 0.570 5.031 4.460 0.001 0.000 0.326 189 C C -0.960 174.193 174.990 0.271 0.000 1.224 189 C CA -0.416 58.721 59.018 0.198 0.000 1.408 189 C CB -0.089 27.797 27.740 0.244 0.000 2.089 189 C HN 0.724 nan 8.230 nan 0.000 0.456 190 Y N 5.537 126.053 120.300 0.361 0.000 2.352 190 Y HA 0.775 5.326 4.550 0.001 0.000 0.326 190 Y C 0.264 176.411 175.900 0.411 0.000 1.166 190 Y CA -0.275 58.006 58.100 0.302 0.000 1.182 190 Y CB 1.034 39.631 38.460 0.227 0.000 1.216 190 Y HN 0.721 nan 8.280 nan 0.000 0.474 191 F N -1.479 118.712 119.950 0.401 0.000 2.719 191 F HA 0.784 5.311 4.527 0.001 0.000 0.309 191 F C -0.342 175.608 175.800 0.249 0.000 1.138 191 F CA -1.799 56.352 58.000 0.252 0.000 0.943 191 F CB 0.486 39.585 39.000 0.166 0.000 1.304 191 F HN 0.609 nan 8.300 nan 0.000 0.445 192 G N 0.235 109.219 108.800 0.307 0.000 2.528 192 G HA2 0.416 4.377 3.960 0.001 0.000 0.289 192 G HA3 0.416 4.377 3.960 0.001 0.000 0.289 192 G C 0.386 175.454 174.900 0.280 0.000 1.192 192 G CA -0.060 45.174 45.100 0.224 0.000 0.921 192 G HN 0.953 nan 8.290 nan 0.000 0.512 193 E N 0.171 120.501 120.200 0.216 0.000 2.208 193 E HA -0.042 4.309 4.350 0.001 0.000 0.193 193 E C 2.049 178.801 176.600 0.253 0.000 0.988 193 E CA 1.322 57.872 56.400 0.250 0.000 0.828 193 E CB -0.849 29.010 29.700 0.264 0.000 0.763 193 E HN 0.478 nan 8.360 nan 0.000 0.478 194 G N 1.523 110.445 108.800 0.204 0.000 2.414 194 G HA2 -0.176 3.784 3.960 0.001 0.000 0.215 194 G HA3 -0.176 3.784 3.960 0.001 0.000 0.215 194 G C 1.844 176.826 174.900 0.137 0.000 1.188 194 G CA 1.634 46.827 45.100 0.155 0.000 0.783 194 G HN 0.492 nan 8.290 nan 0.000 0.537 195 A N 1.144 124.059 122.820 0.160 0.000 1.978 195 A HA 0.225 4.545 4.320 0.001 0.000 0.220 195 A C 2.709 180.316 177.584 0.038 0.000 1.170 195 A CA 2.135 54.236 52.037 0.106 0.000 0.636 195 A CB -0.652 18.448 19.000 0.166 0.000 0.810 195 A HN 0.865 nan 8.150 nan 0.000 0.448 196 A N -0.750 122.150 122.820 0.133 0.000 2.125 196 A HA 0.007 4.328 4.320 0.001 0.000 0.219 196 A C 2.207 179.755 177.584 -0.060 0.000 1.156 196 A CA 1.641 53.677 52.037 -0.000 0.000 0.671 196 A CB -0.580 18.559 19.000 0.230 0.000 0.794 196 A HN 0.419 nan 8.150 nan 0.000 0.459 197 S N 0.121 115.827 115.700 0.010 0.000 2.489 197 S HA 0.001 4.471 4.470 0.001 0.000 0.228 197 S C 0.673 175.237 174.600 -0.061 0.000 0.995 197 S CA 0.105 58.302 58.200 -0.005 0.000 0.934 197 S CB -0.091 63.132 63.200 0.038 0.000 0.771 197 S HN 0.584 nan 8.310 nan 0.000 0.522 198 E N 0.613 120.757 120.200 -0.094 0.000 2.404 198 E HA 0.113 4.464 4.350 0.001 0.000 0.261 198 E C 1.441 177.954 176.600 -0.145 0.000 1.074 198 E CA 0.096 56.430 56.400 -0.109 0.000 0.917 198 E CB 0.536 30.164 29.700 -0.120 0.000 0.965 198 E HN 0.286 nan 8.360 nan 0.000 0.433 199 G N 2.669 111.404 108.800 -0.109 0.000 2.469 199 G HA2 -0.283 3.678 3.960 0.001 0.000 0.220 199 G HA3 -0.283 3.678 3.960 0.001 0.000 0.220 199 G C 0.931 175.749 174.900 -0.137 0.000 1.136 199 G CA 0.578 45.624 45.100 -0.090 0.000 0.759 199 G HN 0.411 nan 8.290 nan 0.000 0.562 200 D N 0.694 120.979 120.400 -0.191 0.000 2.263 200 D HA 0.037 4.677 4.640 0.001 0.000 0.208 200 D C 2.700 178.756 176.300 -0.407 0.000 0.971 200 D CA 0.929 54.770 54.000 -0.265 0.000 0.867 200 D CB -0.237 40.420 40.800 -0.238 0.000 0.929 200 D HN 0.329 nan 8.370 nan 0.000 0.492 201 A N 0.105 122.627 122.820 -0.497 0.000 1.898 201 A HA -0.219 4.101 4.320 0.001 0.000 0.216 201 A C 2.035 179.025 177.584 -0.989 0.000 1.181 201 A CA 1.710 53.203 52.037 -0.906 0.000 0.620 201 A CB -0.740 17.703 19.000 -0.928 0.000 0.819 201 A HN 0.301 nan 8.150 nan 0.000 0.442 202 H N 0.059 118.765 119.070 -0.606 0.000 2.357 202 H HA 0.101 4.658 4.556 0.001 0.000 0.301 202 H C 2.132 177.298 175.328 -0.271 0.000 1.082 202 H CA 1.669 57.511 56.048 -0.343 0.000 1.342 202 H CB -0.298 29.402 29.762 -0.104 0.000 1.389 202 H HN 0.368 nan 8.280 nan 0.000 0.511 203 A N -0.000 122.633 122.820 -0.311 0.000 1.865 203 A HA -0.091 4.230 4.320 0.001 0.000 0.217 203 A C 2.715 180.052 177.584 -0.412 0.000 1.191 203 A CA 1.718 53.532 52.037 -0.372 0.000 0.623 203 A CB -1.443 17.299 19.000 -0.431 0.000 0.826 203 A HN 0.600 nan 8.150 nan 0.000 0.444 204 G N -1.439 107.097 108.800 -0.441 0.000 2.402 204 G HA2 -0.083 3.878 3.960 0.001 0.000 0.216 204 G HA3 -0.083 3.878 3.960 0.001 0.000 0.216 204 G C 1.336 176.196 174.900 -0.065 0.000 1.162 204 G CA 0.975 45.927 45.100 -0.247 0.000 0.777 204 G HN 0.344 nan 8.290 nan 0.000 0.539 205 F N 1.441 120.988 119.950 -0.672 0.000 2.134 205 F HA -0.047 4.480 4.527 0.001 0.000 0.299 205 F C 2.457 177.956 175.800 -0.502 0.000 1.097 205 F CA 0.948 58.414 58.000 -0.890 0.000 1.264 205 F CB -1.042 37.035 39.000 -1.538 0.000 1.001 205 F HN 0.170 nan 8.300 nan 0.000 0.479 206 N N -0.060 118.508 118.700 -0.220 0.000 2.135 206 N HA -0.168 4.573 4.740 0.001 0.000 0.186 206 N C 1.786 177.397 175.510 0.168 0.000 1.027 206 N CA 1.087 54.173 53.050 0.060 0.000 0.849 206 N CB -0.511 38.008 38.487 0.053 0.000 1.002 206 N HN 0.000 nan 8.380 nan 0.000 0.425 207 F N 1.042 120.947 119.950 -0.073 0.000 2.171 207 F HA 0.026 4.554 4.527 0.001 0.000 0.300 207 F C 2.379 178.191 175.800 0.020 0.000 1.090 207 F CA 0.986 58.963 58.000 -0.039 0.000 1.293 207 F CB -1.060 37.906 39.000 -0.057 0.000 1.013 207 F HN 0.097 nan 8.300 nan 0.000 0.486 208 A N -0.411 122.577 122.820 0.280 0.000 1.969 208 A HA 0.017 4.338 4.320 0.001 0.000 0.218 208 A C 2.400 180.069 177.584 0.142 0.000 1.169 208 A CA 1.632 53.805 52.037 0.227 0.000 0.635 208 A CB -1.099 18.117 19.000 0.361 0.000 0.810 208 A HN 0.297 nan 8.150 nan 0.000 0.445 209 A N -0.337 122.555 122.820 0.120 0.000 1.855 209 A HA -0.021 4.300 4.320 0.001 0.000 0.213 209 A C 2.444 180.053 177.584 0.041 0.000 1.195 209 A CA 2.236 54.313 52.037 0.067 0.000 0.610 209 A CB -1.285 17.762 19.000 0.078 0.000 0.837 209 A HN 0.730 nan 8.150 nan 0.000 0.444 210 T N -1.870 112.697 114.554 0.020 0.000 2.951 210 T HA 0.069 4.420 4.350 0.001 0.000 0.268 210 T C 1.410 176.098 174.700 -0.020 0.000 1.073 210 T CA 1.339 63.423 62.100 -0.027 0.000 1.134 210 T CB -0.330 68.477 68.868 -0.102 0.000 0.884 210 T HN 0.239 nan 8.240 nan 0.000 0.479 211 L N 0.382 121.614 121.223 0.014 0.000 2.607 211 L HA 0.344 4.685 4.340 0.001 0.000 0.228 211 L C 0.089 177.065 176.870 0.176 0.000 1.123 211 L CA -0.140 54.750 54.840 0.083 0.000 0.890 211 L CB -0.534 41.547 42.059 0.037 0.000 1.103 211 L HN 0.288 nan 8.230 nan 0.000 0.468 212 E N 0.165 120.427 120.200 0.103 0.000 2.291 212 E HA -0.205 4.146 4.350 0.001 0.000 0.181 212 E C -0.678 175.969 176.600 0.078 0.000 1.480 212 E CA -0.084 56.360 56.400 0.073 0.000 0.674 212 E CB -1.375 28.355 29.700 0.050 0.000 1.108 212 E HN 0.360 nan 8.360 nan 0.000 0.357 213 C N 2.015 121.363 119.300 0.081 0.000 2.376 213 C HA 0.440 4.900 4.460 0.001 0.000 0.335 213 C C -1.778 173.216 174.990 0.007 0.000 1.229 213 C CA -1.471 57.583 59.018 0.060 0.000 1.867 213 C CB 0.965 28.761 27.740 0.092 0.000 2.319 213 C HN 0.329 nan 8.230 nan 0.000 0.515 214 P HA 0.323 nan 4.420 nan 0.000 0.247 214 P C -0.713 176.550 177.300 -0.062 0.000 1.756 214 P CA 0.545 63.635 63.100 -0.017 0.000 1.117 214 P CB 0.139 31.824 31.700 -0.025 0.000 1.869 215 I N 3.059 123.564 120.570 -0.109 0.000 2.619 215 I HA 0.424 4.595 4.170 0.001 0.000 0.292 215 I C -0.994 174.953 176.117 -0.284 0.000 1.100 215 I CA -1.735 59.407 61.300 -0.263 0.000 1.043 215 I CB 2.215 39.938 38.000 -0.461 0.000 1.239 215 I HN -0.024 nan 8.210 nan 0.000 0.420 216 I N 7.360 127.779 120.570 -0.252 0.000 2.312 216 I HA 0.281 4.452 4.170 0.001 0.000 0.290 216 I C -1.019 174.971 176.117 -0.213 0.000 1.008 216 I CA -0.416 60.791 61.300 -0.155 0.000 1.226 216 I CB 0.852 38.810 38.000 -0.069 0.000 1.371 216 I HN 0.351 nan 8.210 nan 0.000 0.468 217 F N 6.479 126.469 119.950 0.067 0.000 2.411 217 F HA 0.311 4.839 4.527 0.001 0.000 0.355 217 F C -0.156 175.671 175.800 0.045 0.000 1.117 217 F CA -0.443 57.667 58.000 0.185 0.000 1.139 217 F CB 0.647 39.767 39.000 0.199 0.000 1.120 217 F HN 0.261 nan 8.300 nan 0.000 0.493 218 F N 4.650 124.562 119.950 -0.063 0.000 2.366 218 F HA 0.424 4.952 4.527 0.001 0.000 0.366 218 F C -0.503 174.955 175.800 -0.569 0.000 1.096 218 F CA -1.205 56.614 58.000 -0.301 0.000 1.060 218 F CB 0.521 39.220 39.000 -0.501 0.000 1.282 218 F HN 0.498 nan 8.300 nan 0.000 0.450 219 C N 7.181 126.079 119.300 -0.670 0.000 2.330 219 C HA 0.653 5.114 4.460 0.001 0.000 0.344 219 C C -0.051 174.755 174.990 -0.308 0.000 1.273 219 C CA -0.650 57.909 59.018 -0.765 0.000 1.879 219 C CB -0.120 27.313 27.740 -0.511 0.000 2.376 219 C HN 0.879 nan 8.230 nan 0.000 0.534 220 R N 4.403 124.854 120.500 -0.083 0.000 2.229 220 R HA 0.328 4.669 4.340 0.001 0.000 0.332 220 R C -0.435 175.894 176.300 0.048 0.000 0.989 220 R CA -0.171 55.966 56.100 0.062 0.000 0.842 220 R CB 0.460 30.880 30.300 0.201 0.000 1.119 220 R HN 0.655 nan 8.270 nan 0.000 0.456 221 N N 2.885 121.598 118.700 0.022 0.000 2.546 221 N HA 0.034 4.775 4.740 0.001 0.000 0.238 221 N C -0.582 174.968 175.510 0.067 0.000 0.984 221 N CA -0.493 52.594 53.050 0.063 0.000 0.935 221 N CB 0.856 39.371 38.487 0.047 0.000 1.122 221 N HN 0.584 nan 8.380 nan 0.000 0.510 222 N N 2.643 121.412 118.700 0.114 0.000 2.238 222 N HA 0.172 4.912 4.740 0.001 0.000 0.222 222 N C 1.019 176.649 175.510 0.201 0.000 1.133 222 N CA 0.224 53.360 53.050 0.142 0.000 0.854 222 N CB 0.108 38.697 38.487 0.170 0.000 1.041 222 N HN 0.592 nan 8.380 nan 0.000 0.510 223 G N -1.114 107.758 108.800 0.120 0.000 2.205 223 G HA2 -0.285 3.676 3.960 0.001 0.000 0.261 223 G HA3 -0.285 3.676 3.960 0.001 0.000 0.261 223 G C -0.565 174.154 174.900 -0.302 0.000 0.980 223 G CA 0.557 45.641 45.100 -0.026 0.000 0.632 223 G HN 0.436 nan 8.290 nan 0.000 0.533 224 Y N -0.459 119.888 120.300 0.078 0.000 2.513 224 Y HA 0.624 5.174 4.550 0.001 0.000 0.340 224 Y C -0.021 175.927 175.900 0.081 0.000 1.055 224 Y CA -0.377 57.761 58.100 0.065 0.000 1.020 224 Y CB 2.218 40.718 38.460 0.067 0.000 1.301 224 Y HN 0.659 nan 8.280 nan 0.000 0.453 225 A N 4.403 127.353 122.820 0.216 0.000 2.360 225 A HA 0.765 5.085 4.320 0.001 0.000 0.309 225 A C 0.292 177.983 177.584 0.178 0.000 1.311 225 A CA -0.384 51.760 52.037 0.178 0.000 0.805 225 A CB -0.347 18.730 19.000 0.128 0.000 1.144 225 A HN 0.871 nan 8.150 nan 0.000 0.486 226 I N 0.622 121.297 120.570 0.174 0.000 4.906 226 I HA -0.459 3.712 4.170 0.001 0.000 0.038 226 I C 2.109 178.320 176.117 0.156 0.000 0.635 226 I CA 2.076 63.461 61.300 0.141 0.000 0.215 226 I CB -1.209 36.862 38.000 0.118 0.000 0.324 226 I HN 0.820 nan 8.210 nan 0.000 0.150 227 S N -0.285 115.502 115.700 0.144 0.000 2.556 227 S HA 0.132 4.603 4.470 0.001 0.000 0.216 227 S C 0.525 175.267 174.600 0.236 0.000 0.970 227 S CA 0.392 58.686 58.200 0.157 0.000 0.912 227 S CB -0.057 63.201 63.200 0.096 0.000 0.790 227 S HN 0.538 nan 8.310 nan 0.000 0.504 228 T N 6.049 120.724 114.554 0.201 0.000 2.723 228 T HA 0.409 4.760 4.350 0.001 0.000 0.297 228 T C -2.575 172.124 174.700 -0.003 0.000 0.925 228 T CA -1.264 60.896 62.100 0.099 0.000 1.030 228 T CB 1.277 70.176 68.868 0.051 0.000 0.905 228 T HN 0.325 nan 8.240 nan 0.000 0.502 229 P HA 0.145 nan 4.420 nan 0.000 0.274 229 P C 1.152 178.204 177.300 -0.413 0.000 1.246 229 P CA -0.402 62.348 63.100 -0.583 0.000 0.795 229 P CB 0.551 32.004 31.700 -0.412 0.000 1.006 230 T N -2.869 111.392 114.554 -0.487 0.000 2.929 230 T HA -0.144 4.207 4.350 0.001 0.000 0.271 230 T C 1.760 176.093 174.700 -0.611 0.000 1.085 230 T CA 1.515 63.268 62.100 -0.577 0.000 1.125 230 T CB -1.312 67.223 68.868 -0.554 0.000 0.874 230 T HN 0.509 nan 8.240 nan 0.000 0.494 231 S N 1.986 117.466 115.700 -0.368 0.000 2.440 231 S HA -0.144 4.327 4.470 0.001 0.000 0.238 231 S C 1.683 176.161 174.600 -0.203 0.000 1.010 231 S CA 1.082 59.135 58.200 -0.246 0.000 0.972 231 S CB -0.476 62.636 63.200 -0.147 0.000 0.774 231 S HN 0.746 nan 8.310 nan 0.000 0.501 232 E N -0.299 119.780 120.200 -0.202 0.000 2.481 232 E HA 0.147 4.497 4.350 0.001 0.000 0.198 232 E C 1.722 178.243 176.600 -0.133 0.000 1.027 232 E CA 0.069 56.392 56.400 -0.128 0.000 0.900 232 E CB 0.100 29.751 29.700 -0.081 0.000 0.993 232 E HN 0.458 nan 8.360 nan 0.000 0.482 233 Q N 0.003 119.660 119.800 -0.238 0.000 2.349 233 Q HA 0.034 4.375 4.340 0.001 0.000 0.209 233 Q C -0.503 175.468 176.000 -0.049 0.000 0.920 233 Q CA 0.740 56.443 55.803 -0.166 0.000 0.901 233 Q CB 0.457 29.071 28.738 -0.207 0.000 1.021 233 Q HN 0.260 nan 8.270 nan 0.000 0.519 234 Y N -4.819 115.474 120.300 -0.012 0.000 2.741 234 Y HA 0.632 5.182 4.550 0.001 0.000 0.339 234 Y C -0.281 175.612 175.900 -0.011 0.000 1.226 234 Y CA -1.184 56.912 58.100 -0.007 0.000 1.072 234 Y CB 0.430 38.894 38.460 0.007 0.000 1.331 234 Y HN -0.361 nan 8.280 nan 0.000 0.453 235 R N 0.373 121.037 120.500 0.273 0.000 2.541 235 R HA 0.340 4.681 4.340 0.001 0.000 0.332 235 R C 0.378 176.777 176.300 0.166 0.000 0.951 235 R CA 0.250 56.450 56.100 0.165 0.000 1.136 235 R CB 1.263 31.601 30.300 0.062 0.000 1.449 235 R HN 1.000 nan 8.270 nan 0.000 0.531 236 G N 0.405 109.313 108.800 0.181 0.000 2.525 236 G HA2 0.012 3.973 3.960 0.001 0.000 0.287 236 G HA3 0.012 3.973 3.960 0.001 0.000 0.287 236 G C -0.564 174.371 174.900 0.058 0.000 1.350 236 G CA -0.265 44.877 45.100 0.069 0.000 1.039 236 G HN -0.013 nan 8.290 nan 0.000 0.513 237 D N -0.119 120.274 120.400 -0.011 0.000 2.600 237 D HA 0.408 5.049 4.640 0.001 0.000 0.226 237 D C 1.371 177.596 176.300 -0.124 0.000 1.119 237 D CA 1.188 55.175 54.000 -0.022 0.000 1.051 237 D CB -0.806 39.986 40.800 -0.013 0.000 1.106 237 D HN 0.840 nan 8.370 nan 0.000 0.491 238 G N 2.018 110.652 108.800 -0.276 0.000 2.578 238 G HA2 -0.339 3.621 3.960 0.001 0.000 0.275 238 G HA3 -0.339 3.621 3.960 0.001 0.000 0.275 238 G C 0.767 175.332 174.900 -0.557 0.000 1.271 238 G CA 0.147 44.883 45.100 -0.606 0.000 0.941 238 G HN 0.376 nan 8.290 nan 0.000 0.564 239 I N 1.356 121.737 120.570 -0.316 0.000 2.867 239 I HA 0.244 4.415 4.170 0.001 0.000 0.265 239 I C 3.155 179.236 176.117 -0.060 0.000 1.162 239 I CA 1.657 62.884 61.300 -0.121 0.000 1.471 239 I CB -1.141 36.875 38.000 0.027 0.000 1.123 239 I HN 0.787 nan 8.210 nan 0.000 0.440 240 A N 0.675 123.441 122.820 -0.090 0.000 1.940 240 A HA -0.123 4.198 4.320 0.001 0.000 0.219 240 A C 2.416 179.964 177.584 -0.061 0.000 1.176 240 A CA 1.812 53.802 52.037 -0.079 0.000 0.631 240 A CB -0.857 18.095 19.000 -0.080 0.000 0.814 240 A HN 0.357 nan 8.150 nan 0.000 0.446 241 A N -0.524 122.259 122.820 -0.063 0.000 2.168 241 A HA -0.043 4.277 4.320 0.001 0.000 0.215 241 A C 2.096 179.665 177.584 -0.024 0.000 1.152 241 A CA 1.035 53.045 52.037 -0.046 0.000 0.716 241 A CB -0.373 18.597 19.000 -0.049 0.000 0.794 241 A HN 0.583 nan 8.150 nan 0.000 0.465 242 R N -0.783 119.722 120.500 0.009 0.000 2.153 242 R HA -0.009 4.331 4.340 0.001 0.000 0.218 242 R C 2.323 178.710 176.300 0.145 0.000 1.072 242 R CA 0.759 56.915 56.100 0.094 0.000 0.990 242 R CB -0.393 30.051 30.300 0.240 0.000 0.889 242 R HN 0.482 nan 8.270 nan 0.000 0.452 243 G N 2.379 111.210 108.800 0.050 0.000 2.446 243 G HA2 -0.183 3.778 3.960 0.001 0.000 0.217 243 G HA3 -0.183 3.778 3.960 0.001 0.000 0.217 243 G C -0.913 174.009 174.900 0.035 0.000 1.168 243 G CA 0.499 45.599 45.100 -0.001 0.000 0.771 243 G HN 0.241 nan 8.290 nan 0.000 0.551 244 P HA -0.021 nan 4.420 nan 0.000 0.218 244 P C 2.034 179.312 177.300 -0.036 0.000 1.148 244 P CA 1.560 64.639 63.100 -0.035 0.000 0.822 244 P CB -0.345 31.328 31.700 -0.045 0.000 0.784 245 G N -1.815 106.946 108.800 -0.065 0.000 2.470 245 G HA2 -0.234 3.726 3.960 0.001 0.000 0.220 245 G HA3 -0.234 3.726 3.960 0.001 0.000 0.220 245 G C 0.737 175.505 174.900 -0.221 0.000 1.121 245 G CA 0.508 45.507 45.100 -0.169 0.000 0.766 245 G HN 0.288 nan 8.290 nan 0.000 0.553 246 Y N -0.200 120.092 120.300 -0.012 0.000 2.457 246 Y HA 0.358 4.909 4.550 0.001 0.000 0.263 246 Y C 1.989 177.866 175.900 -0.038 0.000 1.164 246 Y CA -0.168 57.927 58.100 -0.009 0.000 1.274 246 Y CB 0.486 38.950 38.460 0.007 0.000 1.097 246 Y HN 0.237 nan 8.280 nan 0.000 0.523 247 G N 0.994 109.831 108.800 0.062 0.000 2.136 247 G HA2 -0.290 3.671 3.960 0.001 0.000 0.242 247 G HA3 -0.290 3.671 3.960 0.001 0.000 0.242 247 G C -0.066 174.806 174.900 -0.046 0.000 0.989 247 G CA -0.025 45.074 45.100 -0.001 0.000 0.682 247 G HN 0.312 nan 8.290 nan 0.000 0.522 248 I N 1.826 122.367 120.570 -0.047 0.000 2.331 248 I HA 0.330 4.501 4.170 0.001 0.000 0.292 248 I C 1.026 177.012 176.117 -0.218 0.000 0.998 248 I CA -1.011 60.199 61.300 -0.150 0.000 1.267 248 I CB 1.082 38.999 38.000 -0.139 0.000 1.386 248 I HN -0.019 nan 8.210 nan 0.000 0.476 249 M N 4.863 124.230 119.600 -0.389 0.000 2.252 249 M HA 0.143 4.624 4.480 0.001 0.000 0.348 249 M C -0.081 176.084 176.300 -0.225 0.000 1.334 249 M CA 0.807 55.885 55.300 -0.371 0.000 1.071 249 M CB -0.024 32.144 32.600 -0.719 0.000 1.763 249 M HN 0.499 nan 8.290 nan 0.000 0.452 250 S N 3.606 119.245 115.700 -0.102 0.000 2.549 250 S HA 0.834 5.305 4.470 0.001 0.000 0.280 250 S C -0.816 173.759 174.600 -0.041 0.000 1.109 250 S CA -0.779 57.380 58.200 -0.068 0.000 0.905 250 S CB 2.800 65.948 63.200 -0.087 0.000 1.081 250 S HN 0.733 nan 8.310 nan 0.000 0.477 251 I N 1.281 121.821 120.570 -0.049 0.000 2.913 251 I HA 0.561 4.732 4.170 0.001 0.000 0.302 251 I C -1.299 174.773 176.117 -0.075 0.000 1.246 251 I CA -0.762 60.505 61.300 -0.054 0.000 1.010 251 I CB 1.990 39.958 38.000 -0.054 0.000 1.259 251 I HN 0.616 nan 8.210 nan 0.000 0.434 252 R N 5.641 126.112 120.500 -0.047 0.000 2.562 252 R HA 0.805 5.145 4.340 0.001 0.000 0.298 252 R C -1.685 174.621 176.300 0.009 0.000 0.961 252 R CA -0.515 55.554 56.100 -0.051 0.000 0.881 252 R CB 1.904 32.181 30.300 -0.039 0.000 1.159 252 R HN 0.494 nan 8.270 nan 0.000 0.450 253 V N -0.223 119.679 119.914 -0.020 0.000 3.102 253 V HA 0.450 4.571 4.120 0.001 0.000 0.312 253 V C -0.938 175.144 176.094 -0.021 0.000 1.135 253 V CA -1.092 61.234 62.300 0.043 0.000 1.022 253 V CB 1.937 33.808 31.823 0.080 0.000 1.056 253 V HN 0.781 nan 8.190 nan 0.000 0.436 254 D N 1.929 122.311 120.400 -0.030 0.000 2.352 254 D HA 0.362 5.002 4.640 0.001 0.000 0.245 254 D C 1.215 177.481 176.300 -0.058 0.000 1.224 254 D CA 0.712 54.674 54.000 -0.063 0.000 0.879 254 D CB 1.225 41.982 40.800 -0.072 0.000 1.057 254 D HN 0.919 nan 8.370 nan 0.000 0.491 255 G N 3.662 112.418 108.800 -0.073 0.000 2.679 255 G HA2 -0.196 3.765 3.960 0.001 0.000 0.212 255 G HA3 -0.196 3.765 3.960 0.001 0.000 0.212 255 G C 1.145 176.010 174.900 -0.058 0.000 1.137 255 G CA -0.120 44.959 45.100 -0.036 0.000 0.787 255 G HN 0.456 nan 8.290 nan 0.000 0.534 256 N N 0.776 119.425 118.700 -0.085 0.000 2.398 256 N HA 0.019 4.760 4.740 0.001 0.000 0.188 256 N C -0.450 175.031 175.510 -0.048 0.000 1.122 256 N CA 0.279 53.293 53.050 -0.060 0.000 0.866 256 N CB 0.554 39.031 38.487 -0.017 0.000 0.970 256 N HN 0.195 nan 8.380 nan 0.000 0.462 257 D N 0.840 121.202 120.400 -0.063 0.000 2.464 257 D HA 0.066 4.707 4.640 0.001 0.000 0.243 257 D C 1.475 177.707 176.300 -0.113 0.000 1.104 257 D CA -0.495 53.451 54.000 -0.091 0.000 0.883 257 D CB 1.273 42.023 40.800 -0.084 0.000 1.050 257 D HN -0.119 nan 8.370 nan 0.000 0.524 258 V N 2.128 121.909 119.914 -0.223 0.000 2.469 258 V HA -0.175 3.945 4.120 0.001 0.000 0.251 258 V C 1.768 177.778 176.094 -0.139 0.000 1.064 258 V CA 1.165 63.327 62.300 -0.230 0.000 1.066 258 V CB -1.062 30.544 31.823 -0.362 0.000 0.667 258 V HN 0.294 nan 8.190 nan 0.000 0.461 259 F N 1.738 121.647 119.950 -0.067 0.000 2.206 259 F HA 0.300 4.828 4.527 0.001 0.000 0.298 259 F C 2.700 178.509 175.800 0.015 0.000 1.090 259 F CA 0.756 58.721 58.000 -0.058 0.000 1.323 259 F CB -1.327 37.560 39.000 -0.188 0.000 1.028 259 F HN 0.236 nan 8.300 nan 0.000 0.492 260 A N -0.027 122.840 122.820 0.078 0.000 1.898 260 A HA -0.084 4.236 4.320 0.001 0.000 0.216 260 A C 2.407 180.103 177.584 0.186 0.000 1.181 260 A CA 1.755 53.772 52.037 -0.034 0.000 0.620 260 A CB -1.169 17.665 19.000 -0.276 0.000 0.819 260 A HN 0.157 nan 8.150 nan 0.000 0.442 261 V N -1.343 118.662 119.914 0.152 0.000 2.295 261 V HA -0.289 3.831 4.120 0.001 0.000 0.246 261 V C 2.341 178.565 176.094 0.217 0.000 1.049 261 V CA 2.168 64.589 62.300 0.202 0.000 1.024 261 V CB -1.051 30.878 31.823 0.177 0.000 0.648 261 V HN 0.718 nan 8.190 nan 0.000 0.447 262 Y N 1.838 122.196 120.300 0.096 0.000 2.097 262 Y HA -0.277 4.273 4.550 0.001 0.000 0.282 262 Y C 2.558 178.518 175.900 0.100 0.000 1.152 262 Y CA 2.240 60.390 58.100 0.083 0.000 1.136 262 Y CB -0.400 38.123 38.460 0.105 0.000 0.975 262 Y HN 0.283 nan 8.280 nan 0.000 0.498 263 N N 0.503 119.367 118.700 0.274 0.000 2.069 263 N HA -0.214 4.527 4.740 0.001 0.000 0.191 263 N C 1.960 177.490 175.510 0.033 0.000 1.031 263 N CA 1.732 54.883 53.050 0.168 0.000 0.852 263 N CB -0.914 37.781 38.487 0.347 0.000 1.018 263 N HN 0.556 nan 8.380 nan 0.000 0.423 264 A N 0.036 122.920 122.820 0.108 0.000 1.898 264 A HA -0.092 4.229 4.320 0.001 0.000 0.216 264 A C 2.344 179.888 177.584 -0.066 0.000 1.181 264 A CA 1.932 53.972 52.037 0.006 0.000 0.620 264 A CB -1.001 18.039 19.000 0.066 0.000 0.819 264 A HN 0.326 nan 8.150 nan 0.000 0.442 265 T N -0.340 114.188 114.554 -0.044 0.000 2.777 265 T HA -0.114 4.236 4.350 0.001 0.000 0.266 265 T C 2.031 176.601 174.700 -0.217 0.000 1.040 265 T CA 1.759 63.809 62.100 -0.083 0.000 1.141 265 T CB -0.158 68.691 68.868 -0.031 0.000 0.868 265 T HN 0.491 nan 8.240 nan 0.000 0.444 266 K N 1.318 121.515 120.400 -0.339 0.000 2.063 266 K HA -0.123 4.197 4.320 0.001 0.000 0.208 266 K C 2.247 178.692 176.600 -0.259 0.000 1.048 266 K CA 1.469 57.541 56.287 -0.359 0.000 0.928 266 K CB -0.223 31.972 32.500 -0.508 0.000 0.713 266 K HN 0.190 nan 8.250 nan 0.000 0.442 267 E N -0.147 119.910 120.200 -0.239 0.000 2.072 267 E HA -0.023 4.327 4.350 0.001 0.000 0.190 267 E C 1.684 178.027 176.600 -0.428 0.000 0.982 267 E CA 1.430 57.676 56.400 -0.257 0.000 0.803 267 E CB -0.401 29.177 29.700 -0.202 0.000 0.755 267 E HN 0.329 nan 8.360 nan 0.000 0.453 268 A N 1.247 123.786 122.820 -0.469 0.000 1.908 268 A HA -0.205 4.116 4.320 0.001 0.000 0.218 268 A C 2.298 179.512 177.584 -0.617 0.000 1.181 268 A CA 1.712 53.273 52.037 -0.792 0.000 0.627 268 A CB -0.618 18.154 19.000 -0.380 0.000 0.818 268 A HN 0.194 nan 8.150 nan 0.000 0.445 269 R N -0.286 120.007 120.500 -0.344 0.000 2.073 269 R HA -0.139 4.201 4.340 0.001 0.000 0.234 269 R C 2.435 178.600 176.300 -0.226 0.000 1.134 269 R CA 1.690 57.649 56.100 -0.235 0.000 0.952 269 R CB -0.441 29.759 30.300 -0.167 0.000 0.850 269 R HN 0.594 nan 8.270 nan 0.000 0.433 270 R N 0.370 120.730 120.500 -0.233 0.000 2.083 270 R HA -0.142 4.198 4.340 0.001 0.000 0.237 270 R C 2.310 178.502 176.300 -0.180 0.000 1.137 270 R CA 1.853 57.848 56.100 -0.175 0.000 0.951 270 R CB -0.074 30.132 30.300 -0.156 0.000 0.851 270 R HN 0.234 nan 8.270 nan 0.000 0.434 271 R N -0.594 119.723 120.500 -0.304 0.000 2.100 271 R HA 0.056 4.397 4.340 0.001 0.000 0.220 271 R C 2.336 178.595 176.300 -0.067 0.000 1.091 271 R CA 0.880 56.851 56.100 -0.215 0.000 0.986 271 R CB -0.168 29.939 30.300 -0.322 0.000 0.888 271 R HN 0.230 nan 8.270 nan 0.000 0.444 272 A N 0.752 123.466 122.820 -0.176 0.000 1.908 272 A HA -0.136 4.185 4.320 0.001 0.000 0.218 272 A C 2.241 179.837 177.584 0.021 0.000 1.181 272 A CA 1.443 53.525 52.037 0.075 0.000 0.627 272 A CB -0.638 18.382 19.000 0.034 0.000 0.818 272 A HN 0.187 nan 8.150 nan 0.000 0.445 273 V N -0.708 119.181 119.914 -0.041 0.000 2.548 273 V HA -0.021 4.100 4.120 0.001 0.000 0.249 273 V C 2.686 178.765 176.094 -0.024 0.000 1.055 273 V CA 1.878 64.156 62.300 -0.036 0.000 1.065 273 V CB -0.330 31.462 31.823 -0.052 0.000 0.681 273 V HN 0.590 nan 8.190 nan 0.000 0.462 274 A N -0.616 122.192 122.820 -0.021 0.000 1.935 274 A HA -0.068 4.253 4.320 0.001 0.000 0.214 274 A C 1.965 179.554 177.584 0.008 0.000 1.178 274 A CA 1.420 53.450 52.037 -0.011 0.000 0.640 274 A CB -0.199 18.791 19.000 -0.016 0.000 0.825 274 A HN 0.646 nan 8.150 nan 0.000 0.447 275 E N -0.997 119.225 120.200 0.036 0.000 2.460 275 E HA 0.102 4.453 4.350 0.001 0.000 0.200 275 E C -0.597 176.027 176.600 0.041 0.000 1.011 275 E CA -0.108 56.322 56.400 0.051 0.000 0.912 275 E CB 0.022 29.780 29.700 0.097 0.000 0.953 275 E HN 0.658 nan 8.360 nan 0.000 0.494 276 N N 2.392 121.114 118.700 0.036 0.000 2.696 276 N HA -0.221 4.519 4.740 0.001 0.000 0.256 276 N C -0.964 174.569 175.510 0.038 0.000 1.031 276 N CA 0.601 53.664 53.050 0.022 0.000 0.730 276 N CB -0.791 37.692 38.487 -0.007 0.000 0.894 276 N HN 0.348 nan 8.380 nan 0.000 0.544 277 Q N -1.288 118.558 119.800 0.076 0.000 2.379 277 Q HA 0.636 4.977 4.340 0.001 0.000 0.278 277 Q C -3.250 172.784 176.000 0.055 0.000 1.068 277 Q CA -2.015 53.809 55.803 0.035 0.000 0.816 277 Q CB 3.126 31.849 28.738 -0.024 0.000 1.387 277 Q HN -0.122 nan 8.270 nan 0.000 0.413 278 P HA 0.245 nan 4.420 nan 0.000 0.274 278 P C -1.249 175.938 177.300 -0.187 0.000 1.231 278 P CA -0.067 63.014 63.100 -0.031 0.000 0.790 278 P CB 0.460 32.183 31.700 0.038 0.000 0.951 279 F N 0.917 120.829 119.950 -0.062 0.000 2.563 279 F HA 0.459 4.986 4.527 0.001 0.000 0.316 279 F C -0.021 175.775 175.800 -0.007 0.000 1.076 279 F CA -0.962 57.011 58.000 -0.044 0.000 0.921 279 F CB 1.863 40.821 39.000 -0.071 0.000 1.209 279 F HN 0.069 nan 8.300 nan 0.000 0.462 280 L N 4.503 125.775 121.223 0.082 0.000 2.325 280 L HA 0.686 5.027 4.340 0.001 0.000 0.281 280 L C -1.323 175.517 176.870 -0.050 0.000 1.004 280 L CA -0.274 54.575 54.840 0.015 0.000 0.823 280 L CB 0.935 42.903 42.059 -0.152 0.000 1.236 280 L HN 0.491 nan 8.230 nan 0.000 0.415 281 I N 4.451 124.932 120.570 -0.148 0.000 2.378 281 I HA 0.388 4.558 4.170 0.001 0.000 0.291 281 I C -0.384 175.436 176.117 -0.496 0.000 0.992 281 I CA -0.466 60.640 61.300 -0.323 0.000 1.154 281 I CB 1.843 39.565 38.000 -0.462 0.000 1.315 281 I HN 0.640 nan 8.210 nan 0.000 0.448 282 E N 6.074 126.060 120.200 -0.357 0.000 2.113 282 E HA 0.621 4.972 4.350 0.001 0.000 0.273 282 E C -1.050 175.356 176.600 -0.323 0.000 0.924 282 E CA -0.693 55.507 56.400 -0.333 0.000 0.764 282 E CB 1.376 30.968 29.700 -0.180 0.000 1.104 282 E HN 0.708 nan 8.360 nan 0.000 0.406 283 A N 6.125 128.712 122.820 -0.388 0.000 2.260 283 A HA 0.460 4.780 4.320 0.001 0.000 0.314 283 A C -0.311 177.205 177.584 -0.113 0.000 1.257 283 A CA -0.777 51.126 52.037 -0.223 0.000 0.871 283 A CB 0.590 19.496 19.000 -0.156 0.000 1.166 283 A HN 0.631 nan 8.150 nan 0.000 0.522 284 M N 3.138 122.677 119.600 -0.102 0.000 2.146 284 M HA 0.373 4.853 4.480 0.001 0.000 0.357 284 M C 0.478 176.673 176.300 -0.175 0.000 1.261 284 M CA 0.149 55.382 55.300 -0.111 0.000 1.106 284 M CB 0.113 32.648 32.600 -0.109 0.000 1.612 284 M HN 0.858 nan 8.290 nan 0.000 0.470 285 T N -0.102 114.347 114.554 -0.175 0.000 2.804 285 T HA 0.753 5.104 4.350 0.001 0.000 0.290 285 T C -1.019 173.517 174.700 -0.272 0.000 1.099 285 T CA -0.725 61.226 62.100 -0.248 0.000 1.011 285 T CB 1.327 70.164 68.868 -0.053 0.000 1.291 285 T HN 0.385 nan 8.240 nan 0.000 0.523 286 Y N -0.008 120.330 120.300 0.065 0.000 2.387 286 Y HA 0.660 5.210 4.550 0.001 0.000 0.336 286 Y C 1.052 177.009 175.900 0.095 0.000 1.067 286 Y CA -1.413 56.738 58.100 0.084 0.000 1.114 286 Y CB 1.155 39.653 38.460 0.065 0.000 1.208 286 Y HN 0.590 nan 8.280 nan 0.000 0.458 314 H N 1.147 120.306 119.070 0.147 0.000 2.768 314 H HA 0.394 4.951 4.556 0.001 0.000 0.371 314 H C -2.014 173.377 175.328 0.104 0.000 1.151 314 H CA -1.654 54.474 56.048 0.133 0.000 1.165 314 H CB 2.742 32.559 29.762 0.090 0.000 1.722 314 H HN -0.088 nan 8.280 nan 0.000 0.543 315 P HA -0.096 nan 4.420 nan 0.000 0.218 315 P C 1.570 178.986 177.300 0.193 0.000 1.148 315 P CA 1.021 64.139 63.100 0.030 0.000 0.822 315 P CB 0.733 32.382 31.700 -0.085 0.000 0.784 316 I N -0.356 120.506 120.570 0.487 0.000 2.233 316 I HA -0.163 4.008 4.170 0.001 0.000 0.243 316 I C 2.481 178.748 176.117 0.250 0.000 1.093 316 I CA 1.188 62.671 61.300 0.305 0.000 1.380 316 I CB -0.657 37.452 38.000 0.181 0.000 1.067 316 I HN -0.081 nan 8.210 nan 0.000 0.413 317 S N 0.394 116.221 115.700 0.212 0.000 2.370 317 S HA -0.236 4.235 4.470 0.001 0.000 0.226 317 S C 2.081 176.733 174.600 0.087 0.000 1.033 317 S CA 1.408 59.657 58.200 0.083 0.000 1.011 317 S CB -0.363 62.924 63.200 0.144 0.000 0.852 317 S HN 0.343 nan 8.310 nan 0.000 0.457 318 R N 0.373 120.994 120.500 0.202 0.000 2.075 318 R HA -0.041 4.300 4.340 0.001 0.000 0.232 318 R C 2.301 178.696 176.300 0.158 0.000 1.126 318 R CA 1.129 57.366 56.100 0.229 0.000 0.963 318 R CB -0.386 30.001 30.300 0.145 0.000 0.858 318 R HN 0.315 nan 8.270 nan 0.000 0.435 319 L N 1.267 122.540 121.223 0.084 0.000 2.093 319 L HA -0.119 4.222 4.340 0.001 0.000 0.208 319 L C 2.425 179.302 176.870 0.013 0.000 1.085 319 L CA 1.670 56.534 54.840 0.041 0.000 0.755 319 L CB -0.547 41.517 42.059 0.009 0.000 0.904 319 L HN 0.106 nan 8.230 nan 0.000 0.435 320 R N -1.531 118.935 120.500 -0.058 0.000 2.091 320 R HA -0.203 4.137 4.340 0.001 0.000 0.238 320 R C 2.325 178.536 176.300 -0.148 0.000 1.136 320 R CA 1.664 57.605 56.100 -0.266 0.000 0.959 320 R CB -0.383 29.826 30.300 -0.153 0.000 0.856 320 R HN 0.536 nan 8.270 nan 0.000 0.437 321 H N -0.990 118.114 119.070 0.057 0.000 2.352 321 H HA -0.204 4.353 4.556 0.001 0.000 0.299 321 H C 1.837 177.186 175.328 0.035 0.000 1.097 321 H CA 1.797 57.877 56.048 0.052 0.000 1.311 321 H CB -0.693 29.110 29.762 0.067 0.000 1.377 321 H HN 0.339 nan 8.280 nan 0.000 0.504 322 Y N 1.583 121.935 120.300 0.086 0.000 2.128 322 Y HA -0.218 4.333 4.550 0.001 0.000 0.284 322 Y C 2.601 178.468 175.900 -0.055 0.000 1.154 322 Y CA 1.232 59.350 58.100 0.031 0.000 1.149 322 Y CB -0.648 37.874 38.460 0.105 0.000 0.976 322 Y HN 0.009 nan 8.280 nan 0.000 0.505 323 L N -0.484 120.709 121.223 -0.050 0.000 2.013 323 L HA -0.302 4.039 4.340 0.001 0.000 0.212 323 L C 2.495 179.307 176.870 -0.097 0.000 1.073 323 L CA 1.664 56.462 54.840 -0.070 0.000 0.753 323 L CB -0.855 41.149 42.059 -0.092 0.000 0.890 323 L HN 0.316 nan 8.230 nan 0.000 0.432 324 L N -0.311 120.890 121.223 -0.037 0.000 2.042 324 L HA -0.236 4.105 4.340 0.001 0.000 0.210 324 L C 2.915 179.717 176.870 -0.113 0.000 1.076 324 L CA 1.693 56.530 54.840 -0.004 0.000 0.749 324 L CB -0.795 41.295 42.059 0.051 0.000 0.893 324 L HN 0.417 nan 8.230 nan 0.000 0.432 325 S N -0.919 114.658 115.700 -0.206 0.000 2.400 325 S HA -0.210 4.260 4.470 0.001 0.000 0.232 325 S C 1.904 176.261 174.600 -0.404 0.000 1.025 325 S CA 0.903 58.941 58.200 -0.269 0.000 0.993 325 S CB -0.267 62.760 63.200 -0.288 0.000 0.808 325 S HN 0.411 nan 8.310 nan 0.000 0.478 326 Q N 0.762 120.161 119.800 -0.668 0.000 2.432 326 Q HA 0.227 4.568 4.340 0.001 0.000 0.205 326 Q C 1.535 177.211 176.000 -0.541 0.000 0.945 326 Q CA 0.757 56.001 55.803 -0.932 0.000 0.924 326 Q CB -0.538 26.953 28.738 -2.078 0.000 1.016 326 Q HN 0.860 nan 8.270 nan 0.000 0.503 327 G N 0.067 108.729 108.800 -0.229 0.000 2.176 327 G HA2 -0.190 3.771 3.960 0.001 0.000 0.252 327 G HA3 -0.190 3.771 3.960 0.001 0.000 0.252 327 G C -0.003 175.072 174.900 0.292 0.000 1.024 327 G CA 0.299 45.419 45.100 0.034 0.000 0.755 327 G HN 0.304 nan 8.290 nan 0.000 0.507 328 W N -0.828 120.491 121.300 0.032 0.000 3.220 328 W HA 0.570 5.231 4.660 0.002 0.000 0.328 328 W C 0.968 177.645 176.519 0.263 0.000 1.205 328 W CA -1.164 56.237 57.345 0.093 0.000 1.773 328 W CB -0.197 29.293 29.460 0.050 0.000 1.086 328 W HN 0.371 nan 8.180 nan 0.000 0.622 329 W N 1.417 122.776 121.300 0.099 0.000 3.059 329 W HA 0.302 4.963 4.660 0.001 0.000 0.329 329 W C -1.541 174.977 176.519 -0.002 0.000 1.246 329 W CA -0.608 56.741 57.345 0.007 0.000 1.190 329 W CB 1.541 30.945 29.460 -0.093 0.000 1.423 329 W HN -0.105 nan 8.180 nan 0.000 0.571 330 D N -0.514 119.706 120.400 -0.300 0.000 2.779 330 D HA 0.121 4.762 4.640 0.001 0.000 0.331 330 D C 0.261 176.371 176.300 -0.317 0.000 1.331 330 D CA -0.426 53.456 54.000 -0.196 0.000 0.866 330 D CB 0.647 41.367 40.800 -0.133 0.000 1.409 330 D HN 0.191 nan 8.370 nan 0.000 0.486 331 E N -0.450 119.657 120.200 -0.155 0.000 2.110 331 E HA -0.133 4.217 4.350 0.001 0.000 0.193 331 E C 1.331 177.839 176.600 -0.153 0.000 0.988 331 E CA 1.021 57.354 56.400 -0.111 0.000 0.804 331 E CB 0.116 29.788 29.700 -0.047 0.000 0.745 331 E HN 0.447 nan 8.360 nan 0.000 0.458 332 E N 0.645 120.738 120.200 -0.178 0.000 2.047 332 E HA -0.170 4.181 4.350 0.001 0.000 0.191 332 E C 2.126 178.581 176.600 -0.241 0.000 0.987 332 E CA 0.822 57.126 56.400 -0.161 0.000 0.799 332 E CB -0.165 29.458 29.700 -0.129 0.000 0.752 332 E HN 0.403 nan 8.360 nan 0.000 0.449 333 Q N 0.364 119.884 119.800 -0.467 0.000 2.124 333 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 333 Q C 2.128 177.742 176.000 -0.642 0.000 0.977 333 Q CA 1.423 56.785 55.803 -0.736 0.000 0.850 333 Q CB -0.085 27.834 28.738 -1.365 0.000 0.901 333 Q HN 0.146 nan 8.270 nan 0.000 0.429 334 E N 1.414 121.280 120.200 -0.557 0.000 2.051 334 E HA -0.194 4.156 4.350 0.001 0.000 0.192 334 E C 1.590 178.307 176.600 0.195 0.000 0.991 334 E CA 1.506 57.991 56.400 0.141 0.000 0.799 334 E CB 0.096 29.939 29.700 0.240 0.000 0.748 334 E HN 0.148 nan 8.360 nan 0.000 0.449 335 K N -0.143 120.284 120.400 0.046 0.000 2.044 335 K HA -0.159 4.162 4.320 0.001 0.000 0.210 335 K C 2.188 178.824 176.600 0.060 0.000 1.049 335 K CA 1.476 57.788 56.287 0.043 0.000 0.927 335 K CB -0.330 32.169 32.500 -0.002 0.000 0.713 335 K HN 0.239 nan 8.250 nan 0.000 0.443 336 A N 0.959 123.810 122.820 0.051 0.000 1.933 336 A HA -0.189 4.132 4.320 0.001 0.000 0.218 336 A C 1.930 179.633 177.584 0.198 0.000 1.175 336 A CA 1.152 53.239 52.037 0.083 0.000 0.628 336 A CB -0.861 18.170 19.000 0.051 0.000 0.814 336 A HN 0.673 nan 8.150 nan 0.000 0.444 337 W N 0.549 121.909 121.300 0.101 0.000 2.418 337 W HA -0.103 4.558 4.660 0.001 0.000 0.292 337 W C 2.153 178.756 176.519 0.140 0.000 1.213 337 W CA 1.101 58.561 57.345 0.193 0.000 1.283 337 W CB -0.182 29.541 29.460 0.439 0.000 1.119 337 W HN 0.301 nan 8.180 nan 0.000 0.542 338 R N 0.700 121.219 120.500 0.031 0.000 2.091 338 R HA -0.231 4.109 4.340 0.001 0.000 0.238 338 R C 2.396 178.585 176.300 -0.184 0.000 1.136 338 R CA 2.249 58.273 56.100 -0.127 0.000 0.959 338 R CB -0.483 29.820 30.300 0.005 0.000 0.856 338 R HN 0.098 nan 8.270 nan 0.000 0.437 339 K N 0.709 121.051 120.400 -0.097 0.000 2.001 339 K HA -0.249 4.072 4.320 0.001 0.000 0.208 339 K C 2.212 178.735 176.600 -0.128 0.000 1.048 339 K CA 1.822 58.056 56.287 -0.088 0.000 0.932 339 K CB -0.052 32.428 32.500 -0.033 0.000 0.715 339 K HN 0.129 nan 8.250 nan 0.000 0.437 340 Q N 0.585 120.311 119.800 -0.124 0.000 2.084 340 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 340 Q C 1.916 177.740 176.000 -0.295 0.000 0.978 340 Q CA 2.426 58.153 55.803 -0.127 0.000 0.844 340 Q CB -0.144 28.610 28.738 0.026 0.000 0.898 340 Q HN 0.455 nan 8.270 nan 0.000 0.426 341 S N -0.077 115.254 115.700 -0.614 0.000 2.383 341 S HA -0.155 4.316 4.470 0.001 0.000 0.227 341 S C 2.019 176.408 174.600 -0.350 0.000 1.026 341 S CA 0.867 58.654 58.200 -0.689 0.000 0.981 341 S CB -0.423 62.046 63.200 -1.219 0.000 0.818 341 S HN 0.389 nan 8.310 nan 0.000 0.472 342 R N 1.510 121.840 120.500 -0.283 0.000 2.081 342 R HA -0.060 4.281 4.340 0.001 0.000 0.235 342 R C 2.769 178.988 176.300 -0.135 0.000 1.131 342 R CA 1.481 57.471 56.100 -0.182 0.000 0.960 342 R CB -0.333 29.877 30.300 -0.150 0.000 0.856 342 R HN 0.572 nan 8.270 nan 0.000 0.436 343 R N 0.949 121.375 120.500 -0.122 0.000 2.083 343 R HA -0.163 4.178 4.340 0.001 0.000 0.237 343 R C 1.944 178.206 176.300 -0.063 0.000 1.137 343 R CA 1.961 58.014 56.100 -0.078 0.000 0.951 343 R CB -0.082 30.181 30.300 -0.061 0.000 0.851 343 R HN 0.143 nan 8.270 nan 0.000 0.434 344 K N -0.150 120.202 120.400 -0.081 0.000 2.097 344 K HA -0.079 4.242 4.320 0.001 0.000 0.206 344 K C 2.044 178.627 176.600 -0.030 0.000 1.049 344 K CA 1.499 57.758 56.287 -0.047 0.000 0.933 344 K CB 0.009 32.480 32.500 -0.048 0.000 0.717 344 K HN 0.059 nan 8.250 nan 0.000 0.442 345 V N 1.245 121.126 119.914 -0.055 0.000 2.358 345 V HA -0.231 3.890 4.120 0.001 0.000 0.246 345 V C 2.265 178.372 176.094 0.021 0.000 1.047 345 V CA 1.381 63.669 62.300 -0.021 0.000 1.035 345 V CB -0.296 31.488 31.823 -0.067 0.000 0.658 345 V HN 0.338 nan 8.190 nan 0.000 0.452 346 M N -0.462 119.126 119.600 -0.019 0.000 2.229 346 M HA -0.132 4.349 4.480 0.001 0.000 0.264 346 M C 2.114 178.459 176.300 0.074 0.000 1.063 346 M CA 1.443 56.752 55.300 0.015 0.000 1.114 346 M CB -1.168 31.406 32.600 -0.044 0.000 1.387 346 M HN 0.456 nan 8.290 nan 0.000 0.420 347 E N 0.070 120.288 120.200 0.030 0.000 2.077 347 E HA -0.126 4.225 4.350 0.001 0.000 0.193 347 E C 2.081 178.696 176.600 0.025 0.000 0.989 347 E CA 1.327 57.739 56.400 0.020 0.000 0.800 347 E CB -0.127 29.573 29.700 0.000 0.000 0.746 347 E HN 0.501 nan 8.360 nan 0.000 0.452 348 A N 0.910 123.754 122.820 0.040 0.000 1.898 348 A HA -0.175 4.145 4.320 0.001 0.000 0.216 348 A C 1.964 179.571 177.584 0.038 0.000 1.181 348 A CA 0.964 53.020 52.037 0.033 0.000 0.620 348 A CB -0.690 18.342 19.000 0.053 0.000 0.819 348 A HN 0.311 nan 8.150 nan 0.000 0.442 349 F N 0.929 120.846 119.950 -0.054 0.000 2.069 349 F HA -0.182 4.346 4.527 0.001 0.000 0.298 349 F C 2.245 177.954 175.800 -0.151 0.000 1.113 349 F CA 2.344 60.301 58.000 -0.072 0.000 1.214 349 F CB -0.282 38.694 39.000 -0.039 0.000 0.978 349 F HN 0.352 nan 8.300 nan 0.000 0.474 350 E N -0.491 119.739 120.200 0.050 0.000 2.077 350 E HA -0.242 4.109 4.350 0.001 0.000 0.193 350 E C 2.185 178.665 176.600 -0.199 0.000 0.989 350 E CA 1.261 57.615 56.400 -0.076 0.000 0.800 350 E CB -0.199 29.518 29.700 0.028 0.000 0.746 350 E HN 0.440 nan 8.360 nan 0.000 0.452 351 Q N 0.012 119.722 119.800 -0.150 0.000 2.124 351 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 351 Q C 2.160 178.011 176.000 -0.249 0.000 0.977 351 Q CA 1.376 57.083 55.803 -0.160 0.000 0.850 351 Q CB -0.348 28.331 28.738 -0.098 0.000 0.901 351 Q HN 0.276 nan 8.270 nan 0.000 0.429 352 A N 1.126 123.741 122.820 -0.342 0.000 1.930 352 A HA -0.164 4.157 4.320 0.001 0.000 0.217 352 A C 1.957 179.094 177.584 -0.744 0.000 1.175 352 A CA 1.198 52.961 52.037 -0.457 0.000 0.627 352 A CB -0.297 18.436 19.000 -0.445 0.000 0.815 352 A HN 0.330 nan 8.150 nan 0.000 0.443 353 E N -0.560 119.082 120.200 -0.929 0.000 2.208 353 E HA -0.121 4.229 4.350 0.001 0.000 0.193 353 E C 2.031 178.328 176.600 -0.505 0.000 0.988 353 E CA 0.762 56.618 56.400 -0.906 0.000 0.828 353 E CB -0.069 29.160 29.700 -0.785 0.000 0.763 353 E HN 0.565 nan 8.360 nan 0.000 0.478 354 R N 0.724 121.003 120.500 -0.369 0.000 2.276 354 R HA 0.092 4.432 4.340 0.001 0.000 0.196 354 R C 0.547 176.740 176.300 -0.178 0.000 0.961 354 R CA 0.114 56.071 56.100 -0.239 0.000 1.024 354 R CB 0.225 30.430 30.300 -0.159 0.000 0.940 354 R HN -0.097 nan 8.270 nan 0.000 0.480 355 K N 2.137 122.420 120.400 -0.195 0.000 2.382 355 K HA 0.088 4.409 4.320 0.001 0.000 0.275 355 K C -2.186 174.347 176.600 -0.112 0.000 1.009 355 K CA -1.499 54.713 56.287 -0.125 0.000 0.970 355 K CB 0.322 32.749 32.500 -0.122 0.000 0.934 355 K HN -0.110 nan 8.250 nan 0.000 0.479 356 P HA 0.042 nan 4.420 nan 0.000 0.273 356 P C -0.806 176.422 177.300 -0.120 0.000 1.250 356 P CA -0.244 62.834 63.100 -0.037 0.000 0.793 356 P CB 0.571 32.279 31.700 0.014 0.000 1.011 357 K N 0.685 120.930 120.400 -0.259 0.000 2.102 357 K HA 0.432 4.752 4.320 0.001 0.000 0.244 357 K C -2.189 174.364 176.600 -0.078 0.000 1.021 357 K CA -2.219 53.881 56.287 -0.311 0.000 0.913 357 K CB -1.032 30.942 32.500 -0.876 0.000 1.062 357 K HN 0.294 nan 8.250 nan 0.000 0.485 358 P HA 0.024 nan 4.420 nan 0.000 0.272 358 P C -0.172 177.290 177.300 0.269 0.000 1.240 358 P CA -0.442 62.740 63.100 0.137 0.000 0.791 358 P CB 0.342 32.115 31.700 0.123 0.000 0.978 359 N N 2.113 120.931 118.700 0.196 0.000 2.359 359 N HA -0.047 4.693 4.740 0.001 0.000 0.261 359 N C -1.475 174.147 175.510 0.186 0.000 1.267 359 N CA -0.893 52.273 53.050 0.194 0.000 0.864 359 N CB -0.054 38.508 38.487 0.125 0.000 1.063 359 N HN 0.181 nan 8.380 nan 0.000 0.474 360 P HA -0.094 nan 4.420 nan 0.000 0.220 360 P C 0.786 178.154 177.300 0.114 0.000 1.144 360 P CA 0.852 63.972 63.100 0.034 0.000 0.800 360 P CB 0.281 31.908 31.700 -0.122 0.000 0.772 361 N N -0.537 118.258 118.700 0.158 0.000 2.258 361 N HA -0.122 4.619 4.740 0.001 0.000 0.187 361 N C 1.459 177.126 175.510 0.262 0.000 1.012 361 N CA 0.953 54.149 53.050 0.244 0.000 0.870 361 N CB -0.716 37.856 38.487 0.141 0.000 0.977 361 N HN 0.256 nan 8.380 nan 0.000 0.434 362 L N 0.914 122.232 121.223 0.157 0.000 2.622 362 L HA -0.059 4.281 4.340 0.001 0.000 0.233 362 L C 1.751 178.657 176.870 0.061 0.000 1.156 362 L CA 0.139 55.049 54.840 0.117 0.000 0.866 362 L CB -0.369 41.749 42.059 0.099 0.000 0.980 362 L HN 0.181 nan 8.230 nan 0.000 0.448 363 L N -3.963 117.252 121.223 -0.012 0.000 2.465 363 L HA -0.002 4.339 4.340 0.001 0.000 0.224 363 L C 1.637 178.302 176.870 -0.342 0.000 1.145 363 L CA 1.602 56.307 54.840 -0.224 0.000 0.834 363 L CB -0.710 41.131 42.059 -0.363 0.000 0.944 363 L HN -0.057 nan 8.230 nan 0.000 0.451 364 F N -0.115 119.847 119.950 0.020 0.000 2.717 364 F HA 0.311 4.838 4.527 0.001 0.000 0.295 364 F C 1.679 177.502 175.800 0.038 0.000 1.117 364 F CA 0.048 58.063 58.000 0.026 0.000 1.361 364 F CB -0.310 38.704 39.000 0.023 0.000 1.112 364 F HN 0.142 nan 8.300 nan 0.000 0.594 365 S N -0.518 115.299 115.700 0.195 0.000 2.632 365 S HA 0.231 4.701 4.470 0.001 0.000 0.267 365 S C 0.252 174.906 174.600 0.090 0.000 1.276 365 S CA -0.434 57.849 58.200 0.139 0.000 0.998 365 S CB 1.142 64.410 63.200 0.113 0.000 0.953 365 S HN 0.346 nan 8.310 nan 0.000 0.547 366 D N -1.008 119.442 120.400 0.084 0.000 3.028 366 D HA -0.145 4.496 4.640 0.001 0.000 0.207 366 D C 0.972 177.278 176.300 0.010 0.000 1.100 366 D CA 0.963 54.994 54.000 0.051 0.000 0.995 366 D CB -1.970 38.851 40.800 0.036 0.000 1.108 366 D HN 0.338 nan 8.370 nan 0.000 0.421 367 V N -0.798 119.125 119.914 0.016 0.000 2.295 367 V HA -0.173 3.948 4.120 0.001 0.000 0.246 367 V C 1.252 177.157 176.094 -0.315 0.000 1.049 367 V CA 1.778 64.014 62.300 -0.107 0.000 1.024 367 V CB -0.302 31.510 31.823 -0.019 0.000 0.648 367 V HN 0.229 nan 8.190 nan 0.000 0.447 368 Y N -1.530 118.794 120.300 0.041 0.000 2.631 368 Y HA 0.323 4.874 4.550 0.001 0.000 0.328 368 Y C 1.417 177.339 175.900 0.036 0.000 1.118 368 Y CA -0.559 57.562 58.100 0.035 0.000 1.206 368 Y CB 0.965 39.445 38.460 0.033 0.000 1.337 368 Y HN -0.177 nan 8.280 nan 0.000 0.515 369 Q N 0.591 120.507 119.800 0.194 0.000 1.993 369 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 369 Q C 0.115 176.185 176.000 0.117 0.000 0.984 369 Q CA 1.423 57.298 55.803 0.119 0.000 0.837 369 Q CB 0.076 28.870 28.738 0.094 0.000 0.902 369 Q HN 0.708 nan 8.270 nan 0.000 0.423 370 E N 0.496 120.768 120.200 0.121 0.000 2.249 370 E HA 0.184 4.534 4.350 0.001 0.000 0.280 370 E C -1.037 175.629 176.600 0.110 0.000 1.016 370 E CA -0.309 56.144 56.400 0.088 0.000 0.830 370 E CB 0.903 30.631 29.700 0.046 0.000 1.081 370 E HN 0.225 nan 8.360 nan 0.000 0.395 371 M N 6.044 125.700 119.600 0.092 0.000 2.184 371 M HA 0.236 4.716 4.480 0.001 0.000 0.351 371 M C -2.250 174.070 176.300 0.033 0.000 1.395 371 M CA -1.742 53.620 55.300 0.102 0.000 1.117 371 M CB 0.914 33.571 32.600 0.095 0.000 1.708 371 M HN 0.296 nan 8.290 nan 0.000 0.468 372 P HA 0.044 nan 4.420 nan 0.000 0.269 372 P C -0.349 176.933 177.300 -0.030 0.000 1.215 372 P CA 0.045 63.103 63.100 -0.069 0.000 0.780 372 P CB 0.649 32.267 31.700 -0.135 0.000 0.898 373 A N 2.348 125.144 122.820 -0.040 0.000 1.940 373 A HA -0.233 4.088 4.320 0.001 0.000 0.219 373 A C 1.940 179.506 177.584 -0.029 0.000 1.176 373 A CA 1.460 53.477 52.037 -0.033 0.000 0.631 373 A CB -0.970 18.011 19.000 -0.033 0.000 0.814 373 A HN 0.512 nan 8.150 nan 0.000 0.446 374 Q N -1.189 118.597 119.800 -0.023 0.000 2.224 374 Q HA -0.093 4.247 4.340 0.001 0.000 0.203 374 Q C 1.992 177.995 176.000 0.006 0.000 0.970 374 Q CA 1.018 56.815 55.803 -0.010 0.000 0.865 374 Q CB -0.360 28.376 28.738 -0.003 0.000 0.922 374 Q HN 0.587 nan 8.270 nan 0.000 0.445 375 L N 0.625 121.864 121.223 0.026 0.000 2.095 375 L HA -0.058 4.282 4.340 0.001 0.000 0.204 375 L C 2.441 179.288 176.870 -0.039 0.000 1.080 375 L CA 1.546 56.431 54.840 0.075 0.000 0.759 375 L CB -0.437 41.720 42.059 0.164 0.000 0.914 375 L HN 0.024 nan 8.230 nan 0.000 0.439 376 R N -0.318 120.145 120.500 -0.062 0.000 2.105 376 R HA -0.232 4.109 4.340 0.001 0.000 0.239 376 R C 2.397 178.593 176.300 -0.173 0.000 1.135 376 R CA 1.793 57.812 56.100 -0.136 0.000 0.967 376 R CB -0.200 30.054 30.300 -0.077 0.000 0.861 376 R HN 0.348 nan 8.270 nan 0.000 0.442 377 K N 0.298 120.632 120.400 -0.109 0.000 2.057 377 K HA -0.217 4.103 4.320 0.001 0.000 0.207 377 K C 1.981 178.502 176.600 -0.132 0.000 1.049 377 K CA 1.829 58.059 56.287 -0.095 0.000 0.931 377 K CB 0.029 32.499 32.500 -0.049 0.000 0.714 377 K HN 0.327 nan 8.250 nan 0.000 0.440 378 Q N 0.213 119.931 119.800 -0.137 0.000 2.079 378 Q HA -0.210 4.131 4.340 0.001 0.000 0.200 378 Q C 2.249 177.981 176.000 -0.448 0.000 0.974 378 Q CA 1.621 57.351 55.803 -0.121 0.000 0.840 378 Q CB -0.046 28.759 28.738 0.112 0.000 0.898 378 Q HN 0.431 nan 8.270 nan 0.000 0.430 379 Q N 1.065 120.246 119.800 -1.032 0.000 2.061 379 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 379 Q C 1.603 177.300 176.000 -0.505 0.000 0.984 379 Q CA 1.664 56.651 55.803 -1.359 0.000 0.846 379 Q CB 0.102 28.145 28.738 -1.159 0.000 0.902 379 Q HN 0.406 nan 8.270 nan 0.000 0.421 380 E N -0.296 119.718 120.200 -0.310 0.000 2.110 380 E HA -0.167 4.183 4.350 0.001 0.000 0.193 380 E C 2.058 178.599 176.600 -0.100 0.000 0.988 380 E CA 1.034 57.340 56.400 -0.157 0.000 0.804 380 E CB -0.123 29.510 29.700 -0.112 0.000 0.745 380 E HN 0.236 nan 8.360 nan 0.000 0.458 381 S N 0.805 116.447 115.700 -0.098 0.000 2.359 381 S HA -0.179 4.291 4.470 0.001 0.000 0.224 381 S C 1.988 176.598 174.600 0.015 0.000 1.035 381 S CA 1.053 59.237 58.200 -0.027 0.000 1.018 381 S CB -0.180 63.006 63.200 -0.022 0.000 0.876 381 S HN 0.215 nan 8.310 nan 0.000 0.448 382 L N 1.735 122.955 121.223 -0.004 0.000 2.046 382 L HA 0.100 4.441 4.340 0.001 0.000 0.208 382 L C 2.474 179.368 176.870 0.039 0.000 1.077 382 L CA 2.107 56.978 54.840 0.052 0.000 0.747 382 L CB -1.193 40.952 42.059 0.143 0.000 0.896 382 L HN 0.341 nan 8.230 nan 0.000 0.432 383 A N -0.510 122.303 122.820 -0.010 0.000 1.902 383 A HA -0.202 4.118 4.320 0.001 0.000 0.217 383 A C 2.443 180.029 177.584 0.003 0.000 1.181 383 A CA 1.709 53.737 52.037 -0.015 0.000 0.623 383 A CB -0.533 18.444 19.000 -0.038 0.000 0.818 383 A HN 0.486 nan 8.150 nan 0.000 0.443 384 R N -1.807 118.704 120.500 0.018 0.000 2.081 384 R HA -0.160 4.181 4.340 0.001 0.000 0.235 384 R C 2.253 178.599 176.300 0.075 0.000 1.131 384 R CA 1.644 57.765 56.100 0.035 0.000 0.960 384 R CB -0.544 29.782 30.300 0.043 0.000 0.856 384 R HN 0.783 nan 8.270 nan 0.000 0.436 385 H N 0.986 120.078 119.070 0.037 0.000 2.290 385 H HA -0.087 4.470 4.556 0.001 0.000 0.298 385 H C 1.917 177.304 175.328 0.097 0.000 1.087 385 H CA 1.831 57.946 56.048 0.112 0.000 1.291 385 H CB -0.236 29.541 29.762 0.024 0.000 1.369 385 H HN 0.057 nan 8.280 nan 0.000 0.492 386 L N -0.101 121.098 121.223 -0.039 0.000 2.131 386 L HA -0.179 4.161 4.340 0.001 0.000 0.210 386 L C 2.476 179.302 176.870 -0.074 0.000 1.092 386 L CA 0.825 55.597 54.840 -0.113 0.000 0.759 386 L CB -0.397 41.595 42.059 -0.112 0.000 0.903 386 L HN 0.357 nan 8.230 nan 0.000 0.435 387 Q N -0.398 119.365 119.800 -0.060 0.000 2.124 387 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 387 Q C 2.186 178.115 176.000 -0.118 0.000 0.977 387 Q CA 1.939 57.701 55.803 -0.068 0.000 0.850 387 Q CB -0.455 28.252 28.738 -0.051 0.000 0.901 387 Q HN 0.474 nan 8.270 nan 0.000 0.429 388 T N -0.969 113.474 114.554 -0.185 0.000 2.983 388 T HA 0.006 4.357 4.350 0.001 0.000 0.250 388 T C 0.701 175.108 174.700 -0.488 0.000 1.037 388 T CA 0.621 62.488 62.100 -0.389 0.000 1.142 388 T CB -0.041 68.501 68.868 -0.543 0.000 0.876 388 T HN 0.220 nan 8.240 nan 0.000 0.455 389 Y N 0.676 120.890 120.300 -0.142 0.000 2.636 389 Y HA 0.439 4.990 4.550 0.001 0.000 0.260 389 Y C 2.094 178.099 175.900 0.174 0.000 1.177 389 Y CA -0.990 57.132 58.100 0.037 0.000 1.209 389 Y CB -0.108 38.304 38.460 -0.081 0.000 1.166 389 Y HN 0.207 nan 8.280 nan 0.000 0.531 390 G N 0.875 109.750 108.800 0.126 0.000 2.462 390 G HA2 -0.304 3.657 3.960 0.001 0.000 0.220 390 G HA3 -0.304 3.657 3.960 0.001 0.000 0.220 390 G C 1.523 176.520 174.900 0.162 0.000 1.121 390 G CA 1.193 46.388 45.100 0.158 0.000 0.758 390 G HN 0.632 nan 8.290 nan 0.000 0.559 391 E N 0.023 120.205 120.200 -0.030 0.000 2.265 391 E HA -0.192 4.159 4.350 0.001 0.000 0.196 391 E C 1.305 177.772 176.600 -0.221 0.000 0.996 391 E CA 0.977 57.273 56.400 -0.174 0.000 0.832 391 E CB -0.468 29.041 29.700 -0.319 0.000 0.756 391 E HN 0.545 nan 8.360 nan 0.000 0.491 392 H N -0.828 118.307 119.070 0.108 0.000 2.526 392 H HA 0.166 4.723 4.556 0.001 0.000 0.274 392 H C -0.465 174.603 175.328 -0.433 0.000 0.999 392 H CA 0.272 56.239 56.048 -0.134 0.000 1.157 392 H CB -0.176 29.469 29.762 -0.196 0.000 1.407 392 H HN 0.193 nan 8.280 nan 0.000 0.568 393 Y N 0.679 121.043 120.300 0.106 0.000 2.524 393 Y HA 0.282 4.832 4.550 0.001 0.000 0.344 393 Y C -1.849 174.086 175.900 0.060 0.000 1.012 393 Y CA -3.035 55.108 58.100 0.072 0.000 1.068 393 Y CB 1.504 39.991 38.460 0.046 0.000 1.249 393 Y HN -0.114 nan 8.280 nan 0.000 0.468 394 P HA 0.088 nan 4.420 nan 0.000 0.238 394 P C 0.488 177.969 177.300 0.302 0.000 1.714 394 P CA 0.479 63.723 63.100 0.240 0.000 0.908 394 P CB -0.284 31.609 31.700 0.322 0.000 1.893 395 L N 0.001 121.346 121.223 0.204 0.000 2.353 395 L HA -0.175 4.166 4.340 0.001 0.000 0.220 395 L C 1.943 178.946 176.870 0.221 0.000 1.133 395 L CA 1.075 56.025 54.840 0.183 0.000 0.798 395 L CB -0.647 41.472 42.059 0.100 0.000 0.922 395 L HN 0.143 nan 8.230 nan 0.000 0.445 396 D N -0.726 119.772 120.400 0.164 0.000 2.106 396 D HA -0.239 4.402 4.640 0.001 0.000 0.191 396 D C 1.372 177.634 176.300 -0.064 0.000 0.997 396 D CA 1.583 55.595 54.000 0.020 0.000 0.834 396 D CB -0.418 40.376 40.800 -0.009 0.000 0.956 396 D HN 0.457 nan 8.370 nan 0.000 0.448 397 H N -1.061 118.085 119.070 0.126 0.000 2.488 397 H HA 0.243 4.800 4.556 0.001 0.000 0.294 397 H C -0.445 174.779 175.328 -0.173 0.000 1.088 397 H CA -0.318 55.714 56.048 -0.028 0.000 1.086 397 H CB -0.271 29.432 29.762 -0.099 0.000 1.569 397 H HN 0.021 nan 8.280 nan 0.000 0.548 398 F N 0.762 120.773 119.950 0.102 0.000 2.422 398 F HA 0.142 4.670 4.527 0.001 0.000 0.333 398 F C 0.912 176.745 175.800 0.054 0.000 1.095 398 F CA -1.077 56.971 58.000 0.080 0.000 1.038 398 F CB 1.060 40.106 39.000 0.076 0.000 1.156 398 F HN 0.004 nan 8.300 nan 0.000 0.483 399 D N 2.722 123.241 120.400 0.198 0.000 2.449 399 D HA 0.173 4.814 4.640 0.001 0.000 0.236 399 D C -0.498 175.883 176.300 0.135 0.000 1.149 399 D CA 0.645 54.722 54.000 0.128 0.000 0.878 399 D CB 0.628 41.487 40.800 0.097 0.000 1.198 399 D HN 0.436 nan 8.370 nan 0.000 0.446 400 K N 0.000 120.452 120.400 0.086 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.327 56.287 0.066 0.000 0.838 400 K CB 0.000 32.532 32.500 0.053 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543