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 1x7z_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPQFPGASAE FIDKLEFIQP NVISGIPIYR VMDRQGQIIN PSEDPHLPKE DATA SEQUENCE KVLKLYKSMT LLNTMDRILY ESQRQGRISF YMTNYGEEGT HVGSAAALDN DATA SEQUENCE TDLVFGQYRE AGVLMYRDYP LELFMAQCYG NISDLGKGRQ MPVHYGCKER DATA SEQUENCE HFVTISSPLA TQIPQAVGAA YAAKRANANR VVICYFGEGA ASEGDAHAGF DATA SEQUENCE NFAATLECPI IFFCRNNGYA ISTPTSEQYR GDGIAARGPG YGIMSIRVDG DATA SEQUENCE NDVFAVYNAT KEARRRAVAE NQPFLIEAMT YRIGHHDTSD DSSAYRXXXX DATA SEQUENCE VNYWDKQDHP ISRLRHYLLS QGWWDEEQEK AWRKQSRRKV MEAFEQAERK DATA SEQUENCE PKPNPNLLFS DVYQEMPAQL RKQQESLARH LQTYGEHYPL DHFDK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.529 176.600 -0.118 0.000 0.988 6 K CA 0.000 56.295 56.287 0.013 0.000 0.838 6 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 7 P HA 0.275 nan 4.420 nan 0.000 0.269 7 P C -0.120 177.004 177.300 -0.294 0.000 1.209 7 P CA -0.209 62.565 63.100 -0.544 0.000 0.776 7 P CB 0.976 32.278 31.700 -0.663 0.000 0.876 8 Q N 0.627 120.174 119.800 -0.422 0.000 2.217 8 Q HA 0.186 4.527 4.340 0.001 0.000 0.217 8 Q C -0.118 175.693 176.000 -0.315 0.000 0.844 8 Q CA -0.057 55.541 55.803 -0.343 0.000 0.957 8 Q CB 0.096 28.635 28.738 -0.332 0.000 1.127 8 Q HN 0.479 nan 8.270 nan 0.000 0.503 9 F N 2.774 122.694 119.950 -0.049 0.000 2.538 9 F HA 0.089 4.616 4.527 0.001 0.000 0.371 9 F C -0.846 174.930 175.800 -0.041 0.000 1.087 9 F CA -1.503 56.477 58.000 -0.034 0.000 1.250 9 F CB 0.072 39.054 39.000 -0.031 0.000 1.110 9 F HN -0.032 nan 8.300 nan 0.000 0.570 10 P HA -0.090 nan 4.420 nan 0.000 0.220 10 P C 1.616 178.949 177.300 0.056 0.000 1.148 10 P CA 1.245 64.382 63.100 0.062 0.000 0.803 10 P CB -0.012 31.714 31.700 0.044 0.000 0.782 11 G N -0.764 108.083 108.800 0.078 0.000 2.534 11 G HA2 0.241 4.202 3.960 0.001 0.000 0.217 11 G HA3 0.241 4.202 3.960 0.001 0.000 0.217 11 G C 0.545 175.450 174.900 0.008 0.000 1.128 11 G CA 0.709 45.826 45.100 0.029 0.000 0.784 11 G HN 0.629 nan 8.290 nan 0.000 0.542 12 A N -1.175 121.658 122.820 0.023 0.000 2.606 12 A HA 0.700 5.020 4.320 0.001 0.000 0.293 12 A C -0.791 176.791 177.584 -0.004 0.000 1.082 12 A CA -0.278 51.756 52.037 -0.005 0.000 0.685 12 A CB 1.179 20.163 19.000 -0.028 0.000 1.284 12 A HN 0.383 nan 8.150 nan 0.000 0.408 13 S N -0.014 115.671 115.700 -0.025 0.000 2.498 13 S HA 0.759 5.229 4.470 0.001 0.000 0.324 13 S C -0.368 174.200 174.600 -0.053 0.000 1.071 13 S CA 0.393 58.571 58.200 -0.037 0.000 1.113 13 S CB 0.239 63.419 63.200 -0.034 0.000 0.976 13 S HN 2.281 nan 8.310 nan 0.000 0.462 14 A N 4.166 126.939 122.820 -0.079 0.000 2.601 14 A HA 0.699 5.020 4.320 0.001 0.000 0.291 14 A C -1.187 176.305 177.584 -0.153 0.000 1.075 14 A CA -0.853 51.127 52.037 -0.094 0.000 0.671 14 A CB 0.903 19.852 19.000 -0.085 0.000 1.277 14 A HN 0.617 nan 8.150 nan 0.000 0.417 15 E N 0.091 120.216 120.200 -0.125 0.000 2.312 15 E HA 0.522 4.873 4.350 0.001 0.000 0.259 15 E C -0.891 175.609 176.600 -0.166 0.000 1.122 15 E CA -0.222 56.092 56.400 -0.144 0.000 0.922 15 E CB 0.457 30.133 29.700 -0.039 0.000 1.109 15 E HN 0.423 nan 8.360 nan 0.000 0.442 16 F N 0.696 120.661 119.950 0.025 0.000 2.444 16 F HA 0.258 4.786 4.527 0.001 0.000 0.331 16 F C 0.809 176.610 175.800 0.001 0.000 1.167 16 F CA -0.084 57.929 58.000 0.021 0.000 1.262 16 F CB 0.329 39.344 39.000 0.026 0.000 1.196 16 F HN 0.213 nan 8.300 nan 0.000 0.583 17 I N 1.696 122.403 120.570 0.228 0.000 2.608 17 I HA 0.246 4.416 4.170 0.001 0.000 0.295 17 I C -0.388 175.770 176.117 0.069 0.000 1.049 17 I CA -0.638 60.725 61.300 0.105 0.000 1.063 17 I CB 1.725 39.752 38.000 0.044 0.000 1.248 17 I HN 0.679 nan 8.210 nan 0.000 0.424 18 D N 6.190 126.610 120.400 0.033 0.000 2.368 18 D HA 0.061 4.702 4.640 0.001 0.000 0.218 18 D C -0.363 175.931 176.300 -0.009 0.000 1.112 18 D CA -0.073 53.927 54.000 0.000 0.000 0.834 18 D CB 0.220 41.015 40.800 -0.008 0.000 0.953 18 D HN 0.382 nan 8.370 nan 0.000 0.505 19 K N 0.329 120.724 120.400 -0.009 0.000 2.422 19 K HA 0.374 4.695 4.320 0.001 0.000 0.251 19 K C -0.976 175.601 176.600 -0.037 0.000 0.933 19 K CA -1.029 55.248 56.287 -0.016 0.000 0.798 19 K CB 2.265 34.761 32.500 -0.007 0.000 1.238 19 K HN 0.058 nan 8.250 nan 0.000 0.428 20 L N 2.102 123.298 121.223 -0.045 0.000 2.369 20 L HA 0.211 4.551 4.340 0.001 0.000 0.279 20 L C -0.832 175.992 176.870 -0.077 0.000 1.108 20 L CA 0.357 55.141 54.840 -0.093 0.000 0.852 20 L CB 0.261 42.284 42.059 -0.061 0.000 1.169 20 L HN 0.717 nan 8.230 nan 0.000 0.452 21 E N 5.046 125.158 120.200 -0.146 0.000 2.317 21 E HA 0.243 4.593 4.350 0.001 0.000 0.270 21 E C -1.362 175.154 176.600 -0.140 0.000 0.899 21 E CA -0.540 55.824 56.400 -0.061 0.000 0.814 21 E CB 1.452 31.137 29.700 -0.025 0.000 1.296 21 E HN 0.372 nan 8.360 nan 0.000 0.404 22 F N 2.350 122.299 119.950 -0.003 0.000 2.459 22 F HA 0.169 4.696 4.527 0.001 0.000 0.346 22 F C 0.852 176.648 175.800 -0.006 0.000 1.128 22 F CA -0.347 57.650 58.000 -0.006 0.000 1.268 22 F CB 0.555 39.550 39.000 -0.007 0.000 1.161 22 F HN 0.276 nan 8.300 nan 0.000 0.583 23 I N 2.651 123.319 120.570 0.164 0.000 2.352 23 I HA 0.131 4.301 4.170 0.001 0.000 0.290 23 I C -0.070 176.107 176.117 0.100 0.000 1.036 23 I CA -0.278 61.075 61.300 0.090 0.000 1.336 23 I CB 0.965 38.991 38.000 0.044 0.000 1.407 23 I HN 0.624 nan 8.210 nan 0.000 0.497 24 Q N 8.043 127.885 119.800 0.070 0.000 2.271 24 Q HA 0.496 4.836 4.340 0.001 0.000 0.258 24 Q C -2.369 173.651 176.000 0.033 0.000 0.936 24 Q CA -1.462 54.372 55.803 0.051 0.000 0.909 24 Q CB 1.497 30.262 28.738 0.046 0.000 1.253 24 Q HN 0.390 nan 8.270 nan 0.000 0.440 25 P HA 0.146 nan 4.420 nan 0.000 0.276 25 P C -1.225 176.087 177.300 0.021 0.000 1.230 25 P CA -0.380 62.733 63.100 0.021 0.000 0.776 25 P CB 0.583 32.295 31.700 0.021 0.000 0.888 26 N N 2.427 121.138 118.700 0.019 0.000 2.645 26 N HA 0.116 4.857 4.740 0.001 0.000 0.233 26 N C 0.288 175.813 175.510 0.025 0.000 1.058 26 N CA -0.104 52.958 53.050 0.021 0.000 0.942 26 N CB 0.183 38.680 38.487 0.018 0.000 1.210 26 N HN 0.005 nan 8.380 nan 0.000 0.512 27 V N 3.370 123.302 119.914 0.030 0.000 3.212 27 V HA 0.031 4.152 4.120 0.001 0.000 0.244 27 V C 2.025 178.145 176.094 0.042 0.000 1.151 27 V CA 0.252 62.577 62.300 0.041 0.000 1.119 27 V CB -0.180 31.673 31.823 0.050 0.000 0.838 27 V HN 0.551 nan 8.190 nan 0.000 0.470 28 I N 0.035 120.625 120.570 0.034 0.000 2.226 28 I HA -0.078 4.092 4.170 0.001 0.000 0.245 28 I C 1.342 177.478 176.117 0.033 0.000 1.100 28 I CA 1.557 62.876 61.300 0.032 0.000 1.374 28 I CB -0.565 37.450 38.000 0.025 0.000 1.057 28 I HN 0.263 nan 8.210 nan 0.000 0.413 29 S N 0.803 116.521 115.700 0.030 0.000 2.426 29 S HA 0.596 5.066 4.470 0.001 0.000 0.236 29 S C 0.366 174.984 174.600 0.030 0.000 1.368 29 S CA -0.555 57.663 58.200 0.030 0.000 1.154 29 S CB 0.034 63.250 63.200 0.026 0.000 1.037 29 S HN 0.381 nan 8.310 nan 0.000 0.481 30 G N 2.641 111.462 108.800 0.034 0.000 2.508 30 G HA2 0.456 4.417 3.960 0.001 0.000 0.278 30 G HA3 0.456 4.417 3.960 0.001 0.000 0.278 30 G C -0.007 174.909 174.900 0.027 0.000 1.389 30 G CA -0.839 44.279 45.100 0.030 0.000 1.050 30 G HN 0.697 nan 8.290 nan 0.000 0.522 31 I N 2.710 123.292 120.570 0.020 0.000 2.683 31 I HA 0.074 4.245 4.170 0.001 0.000 0.286 31 I C -1.339 174.798 176.117 0.032 0.000 1.175 31 I CA -0.980 60.331 61.300 0.018 0.000 1.429 31 I CB 0.859 38.862 38.000 0.005 0.000 1.371 31 I HN 0.274 nan 8.210 nan 0.000 0.569 32 P HA 0.193 nan 4.420 nan 0.000 0.272 32 P C -0.644 176.702 177.300 0.076 0.000 1.240 32 P CA -0.126 63.009 63.100 0.058 0.000 0.791 32 P CB 0.863 32.598 31.700 0.059 0.000 0.978 33 I N 1.553 122.178 120.570 0.092 0.000 2.307 33 I HA 0.140 4.310 4.170 0.001 0.000 0.289 33 I C 0.302 176.511 176.117 0.152 0.000 1.021 33 I CA -0.990 60.375 61.300 0.108 0.000 1.224 33 I CB 0.240 38.297 38.000 0.095 0.000 1.376 33 I HN 0.303 nan 8.210 nan 0.000 0.470 34 Y N 8.292 128.609 120.300 0.029 0.000 2.544 34 Y HA 0.275 4.825 4.550 0.001 0.000 0.330 34 Y C 0.033 175.963 175.900 0.049 0.000 1.136 34 Y CA -0.206 57.914 58.100 0.034 0.000 1.417 34 Y CB 0.300 38.775 38.460 0.025 0.000 1.229 34 Y HN 0.527 nan 8.280 nan 0.000 0.532 35 R N 5.230 125.514 120.500 -0.361 0.000 2.533 35 R HA 0.481 4.821 4.340 0.001 0.000 0.288 35 R C -1.374 174.693 176.300 -0.389 0.000 1.039 35 R CA -0.505 55.395 56.100 -0.334 0.000 0.909 35 R CB 1.442 31.689 30.300 -0.088 0.000 1.195 35 R HN 0.666 nan 8.270 nan 0.000 0.438 36 V N 4.291 123.996 119.914 -0.347 0.000 2.795 36 V HA 0.135 4.256 4.120 0.001 0.000 0.243 36 V C 0.881 176.944 176.094 -0.051 0.000 1.069 36 V CA 0.987 63.172 62.300 -0.192 0.000 1.089 36 V CB 0.072 31.819 31.823 -0.128 0.000 0.756 36 V HN 0.747 nan 8.190 nan 0.000 0.471 37 M N 0.676 120.277 119.600 0.002 0.000 2.535 37 M HA 0.642 5.123 4.480 0.001 0.000 0.314 37 M C -0.931 175.394 176.300 0.041 0.000 1.153 37 M CA -0.918 54.415 55.300 0.054 0.000 0.924 37 M CB 2.019 34.705 32.600 0.143 0.000 1.710 37 M HN 0.178 nan 8.290 nan 0.000 0.451 38 D N 2.004 122.430 120.400 0.045 0.000 2.414 38 D HA 0.205 4.845 4.640 0.001 0.000 0.259 38 D C 0.479 176.807 176.300 0.047 0.000 1.269 38 D CA -0.321 53.700 54.000 0.035 0.000 1.028 38 D CB 0.593 41.405 40.800 0.019 0.000 1.093 38 D HN 0.761 nan 8.370 nan 0.000 0.545 39 R N -1.480 119.039 120.500 0.030 0.000 2.237 39 R HA -0.068 4.273 4.340 0.001 0.000 0.219 39 R C 1.137 177.446 176.300 0.015 0.000 1.080 39 R CA 0.920 57.041 56.100 0.035 0.000 0.995 39 R CB -0.140 30.163 30.300 0.004 0.000 0.875 39 R HN 0.408 nan 8.270 nan 0.000 0.462 40 Q N -0.850 118.925 119.800 -0.042 0.000 2.280 40 Q HA 0.190 4.531 4.340 0.001 0.000 0.202 40 Q C 0.645 176.637 176.000 -0.013 0.000 0.903 40 Q CA 0.526 56.233 55.803 -0.160 0.000 0.948 40 Q CB 1.105 29.744 28.738 -0.164 0.000 1.058 40 Q HN 0.422 nan 8.270 nan 0.000 0.493 41 G N 0.045 108.918 108.800 0.121 0.000 2.153 41 G HA2 -0.257 3.704 3.960 0.001 0.000 0.252 41 G HA3 -0.257 3.704 3.960 0.001 0.000 0.252 41 G C -0.224 174.812 174.900 0.228 0.000 0.994 41 G CA -0.115 45.124 45.100 0.232 0.000 0.698 41 G HN 0.201 nan 8.290 nan 0.000 0.521 42 Q N 0.061 119.934 119.800 0.121 0.000 2.256 42 Q HA 0.471 4.811 4.340 0.001 0.000 0.254 42 Q C 0.840 176.895 176.000 0.091 0.000 0.916 42 Q CA -0.786 55.072 55.803 0.092 0.000 0.932 42 Q CB 1.335 30.092 28.738 0.030 0.000 1.207 42 Q HN 0.315 nan 8.270 nan 0.000 0.426 43 I N 3.765 124.388 120.570 0.087 0.000 2.598 43 I HA -0.058 4.112 4.170 0.001 0.000 0.284 43 I C 1.606 177.730 176.117 0.012 0.000 1.140 43 I CA 0.377 61.694 61.300 0.028 0.000 1.420 43 I CB 0.128 38.119 38.000 -0.015 0.000 1.387 43 I HN 0.665 nan 8.210 nan 0.000 0.553 44 I N 4.828 125.399 120.570 0.003 0.000 2.480 44 I HA -0.094 4.077 4.170 0.001 0.000 0.251 44 I C 0.744 176.868 176.117 0.012 0.000 1.124 44 I CA 0.866 62.170 61.300 0.008 0.000 1.444 44 I CB -0.024 37.979 38.000 0.005 0.000 1.098 44 I HN 0.580 nan 8.210 nan 0.000 0.428 45 N N 0.257 118.962 118.700 0.010 0.000 2.609 45 N HA 0.216 4.956 4.740 0.001 0.000 0.268 45 N C -2.166 173.354 175.510 0.017 0.000 1.106 45 N CA -1.934 51.131 53.050 0.025 0.000 0.823 45 N CB 1.476 39.991 38.487 0.048 0.000 1.263 45 N HN -0.249 nan 8.380 nan 0.000 0.533 46 P HA -0.151 nan 4.420 nan 0.000 0.217 46 P C 1.155 178.485 177.300 0.049 0.000 1.148 46 P CA 1.268 64.386 63.100 0.031 0.000 0.828 46 P CB 0.215 31.948 31.700 0.055 0.000 0.783 47 S N -1.149 114.582 115.700 0.052 0.000 2.500 47 S HA -0.114 4.356 4.470 0.001 0.000 0.239 47 S C 1.556 176.192 174.600 0.060 0.000 0.989 47 S CA 0.926 59.162 58.200 0.060 0.000 0.951 47 S CB -0.744 62.487 63.200 0.052 0.000 0.759 47 S HN 0.139 nan 8.310 nan 0.000 0.523 48 E N 0.997 121.227 120.200 0.049 0.000 2.476 48 E HA 0.151 4.501 4.350 0.001 0.000 0.199 48 E C -0.283 176.312 176.600 -0.009 0.000 1.021 48 E CA -0.025 56.419 56.400 0.074 0.000 0.907 48 E CB -0.112 29.676 29.700 0.148 0.000 0.974 48 E HN 0.540 nan 8.360 nan 0.000 0.489 49 D N 2.471 122.799 120.400 -0.120 0.000 2.401 49 D HA -0.003 4.637 4.640 0.001 0.000 0.254 49 D C -1.401 174.705 176.300 -0.324 0.000 1.192 49 D CA -1.729 52.049 54.000 -0.370 0.000 0.885 49 D CB 1.376 41.809 40.800 -0.612 0.000 1.147 49 D HN -0.084 nan 8.370 nan 0.000 0.478 50 P HA -0.080 nan 4.420 nan 0.000 0.233 50 P C -0.224 177.045 177.300 -0.052 0.000 1.167 50 P CA 0.254 63.304 63.100 -0.084 0.000 0.770 50 P CB 0.015 31.711 31.700 -0.007 0.000 0.837 51 H N -0.837 118.146 119.070 -0.144 0.000 2.527 51 H HA -0.127 4.429 4.556 0.001 0.000 0.321 51 H C 0.198 175.527 175.328 0.002 0.000 1.092 51 H CA 0.171 56.189 56.048 -0.050 0.000 1.118 51 H CB -2.190 27.575 29.762 0.005 0.000 1.536 51 H HN 0.294 nan 8.280 nan 0.000 0.407 52 L N 1.878 123.102 121.223 0.001 0.000 2.485 52 L HA 0.083 4.423 4.340 0.001 0.000 0.275 52 L C -1.061 175.910 176.870 0.168 0.000 1.207 52 L CA -1.421 53.442 54.840 0.037 0.000 0.855 52 L CB 0.142 42.170 42.059 -0.051 0.000 1.114 52 L HN 0.077 nan 8.230 nan 0.000 0.485 53 P HA 0.031 nan 4.420 nan 0.000 0.272 53 P C 0.183 177.402 177.300 -0.135 0.000 1.223 53 P CA -0.467 62.649 63.100 0.026 0.000 0.784 53 P CB 0.874 32.568 31.700 -0.009 0.000 0.923 54 K N 1.556 121.634 120.400 -0.536 0.000 2.052 54 K HA -0.242 4.078 4.320 0.001 0.000 0.215 54 K C 1.636 177.955 176.600 -0.468 0.000 1.053 54 K CA 1.755 57.386 56.287 -1.093 0.000 0.934 54 K CB -0.085 31.593 32.500 -1.370 0.000 0.717 54 K HN 0.360 nan 8.250 nan 0.000 0.450 55 E N 0.503 120.530 120.200 -0.287 0.000 2.110 55 E HA -0.219 4.132 4.350 0.001 0.000 0.193 55 E C 1.969 178.517 176.600 -0.086 0.000 0.988 55 E CA 1.221 57.524 56.400 -0.162 0.000 0.804 55 E CB -0.087 29.545 29.700 -0.113 0.000 0.745 55 E HN 0.366 nan 8.360 nan 0.000 0.458 56 K N 0.791 121.165 120.400 -0.044 0.000 2.057 56 K HA -0.078 4.242 4.320 0.001 0.000 0.206 56 K C 2.134 178.774 176.600 0.065 0.000 1.050 56 K CA 0.873 57.182 56.287 0.036 0.000 0.935 56 K CB 0.105 32.635 32.500 0.049 0.000 0.715 56 K HN -0.096 nan 8.250 nan 0.000 0.439 57 V N 1.583 121.544 119.914 0.077 0.000 2.358 57 V HA -0.229 3.891 4.120 0.001 0.000 0.246 57 V C 2.241 178.386 176.094 0.086 0.000 1.047 57 V CA 1.523 63.924 62.300 0.168 0.000 1.035 57 V CB -0.417 31.674 31.823 0.448 0.000 0.658 57 V HN 0.310 nan 8.190 nan 0.000 0.452 58 L N -0.152 121.065 121.223 -0.009 0.000 2.083 58 L HA -0.219 4.121 4.340 0.001 0.000 0.209 58 L C 2.597 179.406 176.870 -0.102 0.000 1.083 58 L CA 1.842 56.615 54.840 -0.111 0.000 0.752 58 L CB -0.604 41.361 42.059 -0.155 0.000 0.899 58 L HN 0.316 nan 8.230 nan 0.000 0.433 59 K N 0.633 121.008 120.400 -0.042 0.000 2.057 59 K HA -0.187 4.133 4.320 0.001 0.000 0.207 59 K C 2.150 178.811 176.600 0.101 0.000 1.049 59 K CA 1.286 57.573 56.287 -0.000 0.000 0.931 59 K CB -0.092 32.419 32.500 0.018 0.000 0.714 59 K HN 0.212 nan 8.250 nan 0.000 0.440 60 L N -0.170 121.141 121.223 0.146 0.000 2.012 60 L HA -0.244 4.097 4.340 0.001 0.000 0.210 60 L C 2.538 179.443 176.870 0.058 0.000 1.073 60 L CA 1.635 56.545 54.840 0.118 0.000 0.748 60 L CB -0.696 41.379 42.059 0.025 0.000 0.891 60 L HN 0.282 nan 8.230 nan 0.000 0.431 61 Y N 0.926 121.156 120.300 -0.117 0.000 2.163 61 Y HA -0.221 4.329 4.550 0.001 0.000 0.288 61 Y C 2.571 178.378 175.900 -0.154 0.000 1.136 61 Y CA 1.572 59.558 58.100 -0.189 0.000 1.147 61 Y CB -0.070 38.164 38.460 -0.376 0.000 0.987 61 Y HN -0.012 nan 8.280 nan 0.000 0.509 62 K N -0.637 119.624 120.400 -0.231 0.000 2.155 62 K HA -0.094 4.226 4.320 0.001 0.000 0.203 62 K C 2.230 178.872 176.600 0.071 0.000 1.052 62 K CA 1.253 57.394 56.287 -0.242 0.000 0.948 62 K CB -0.129 32.008 32.500 -0.605 0.000 0.728 62 K HN 0.189 nan 8.250 nan 0.000 0.448 63 S N 1.343 117.069 115.700 0.044 0.000 2.356 63 S HA -0.124 4.347 4.470 0.001 0.000 0.223 63 S C 1.936 176.578 174.600 0.070 0.000 1.032 63 S CA 1.383 59.650 58.200 0.111 0.000 1.005 63 S CB -0.117 63.199 63.200 0.193 0.000 0.867 63 S HN 0.241 nan 8.310 nan 0.000 0.449 64 M N 1.219 120.821 119.600 0.003 0.000 2.132 64 M HA -0.098 4.382 4.480 0.001 0.000 0.263 64 M C 2.562 178.843 176.300 -0.032 0.000 1.065 64 M CA 1.676 56.966 55.300 -0.016 0.000 1.122 64 M CB -1.030 31.543 32.600 -0.045 0.000 1.365 64 M HN 0.484 nan 8.290 nan 0.000 0.411 65 T N -0.559 113.931 114.554 -0.106 0.000 2.821 65 T HA -0.094 4.256 4.350 0.001 0.000 0.267 65 T C 1.694 176.414 174.700 0.033 0.000 1.046 65 T CA 0.837 62.910 62.100 -0.046 0.000 1.139 65 T CB -0.534 68.300 68.868 -0.056 0.000 0.871 65 T HN 0.218 nan 8.240 nan 0.000 0.454 66 L N 0.680 121.977 121.223 0.123 0.000 2.046 66 L HA 0.193 4.533 4.340 0.001 0.000 0.208 66 L C 2.293 179.154 176.870 -0.015 0.000 1.077 66 L CA 1.294 56.165 54.840 0.052 0.000 0.747 66 L CB -1.103 41.061 42.059 0.175 0.000 0.896 66 L HN 0.277 nan 8.230 nan 0.000 0.432 67 L N 0.030 121.247 121.223 -0.010 0.000 2.012 67 L HA -0.253 4.087 4.340 0.001 0.000 0.210 67 L C 2.363 179.229 176.870 -0.006 0.000 1.073 67 L CA 2.017 56.820 54.840 -0.061 0.000 0.748 67 L CB -1.151 40.879 42.059 -0.048 0.000 0.891 67 L HN 0.524 nan 8.230 nan 0.000 0.431 68 N N -1.340 117.387 118.700 0.046 0.000 2.120 68 N HA -0.192 4.548 4.740 0.001 0.000 0.188 68 N C 1.592 177.150 175.510 0.081 0.000 1.024 68 N CA 1.961 55.087 53.050 0.126 0.000 0.852 68 N CB 0.009 38.557 38.487 0.102 0.000 1.003 68 N HN 0.445 nan 8.380 nan 0.000 0.424 69 T N 1.440 115.988 114.554 -0.011 0.000 2.684 69 T HA -0.147 4.204 4.350 0.001 0.000 0.267 69 T C 1.950 176.618 174.700 -0.053 0.000 1.036 69 T CA 1.303 63.367 62.100 -0.060 0.000 1.148 69 T CB -0.160 68.627 68.868 -0.135 0.000 0.863 69 T HN 0.288 nan 8.240 nan 0.000 0.436 70 M N 0.839 120.405 119.600 -0.056 0.000 2.086 70 M HA -0.148 4.333 4.480 0.001 0.000 0.261 70 M C 1.797 178.069 176.300 -0.046 0.000 1.067 70 M CA 1.735 56.995 55.300 -0.067 0.000 1.116 70 M CB -0.197 32.334 32.600 -0.116 0.000 1.348 70 M HN 0.040 nan 8.290 nan 0.000 0.407 71 D N 0.214 120.638 120.400 0.040 0.000 2.116 71 D HA -0.185 4.456 4.640 0.001 0.000 0.193 71 D C 2.023 178.390 176.300 0.112 0.000 0.998 71 D CA 1.457 55.534 54.000 0.128 0.000 0.836 71 D CB -0.272 40.593 40.800 0.108 0.000 0.951 71 D HN 0.403 nan 8.370 nan 0.000 0.449 72 R N -0.060 120.528 120.500 0.147 0.000 2.083 72 R HA -0.064 4.276 4.340 0.001 0.000 0.237 72 R C 2.593 178.900 176.300 0.012 0.000 1.137 72 R CA 0.836 57.008 56.100 0.121 0.000 0.951 72 R CB -0.328 29.997 30.300 0.043 0.000 0.851 72 R HN 0.268 nan 8.270 nan 0.000 0.434 73 I N 0.700 121.212 120.570 -0.097 0.000 2.202 73 I HA -0.270 3.900 4.170 0.001 0.000 0.242 73 I C 2.214 178.181 176.117 -0.249 0.000 1.091 73 I CA 1.261 62.429 61.300 -0.220 0.000 1.368 73 I CB -0.155 37.672 38.000 -0.288 0.000 1.058 73 I HN 0.137 nan 8.210 nan 0.000 0.410 74 L N -0.875 120.161 121.223 -0.311 0.000 2.156 74 L HA -0.217 4.124 4.340 0.001 0.000 0.208 74 L C 2.626 179.149 176.870 -0.578 0.000 1.095 74 L CA 1.119 55.651 54.840 -0.512 0.000 0.770 74 L CB -0.664 40.824 42.059 -0.951 0.000 0.914 74 L HN 0.249 nan 8.230 nan 0.000 0.439 75 Y N 1.468 121.456 120.300 -0.520 0.000 2.128 75 Y HA -0.353 4.198 4.550 0.001 0.000 0.284 75 Y C 2.633 178.475 175.900 -0.097 0.000 1.154 75 Y CA 2.177 60.171 58.100 -0.177 0.000 1.149 75 Y CB -0.034 38.438 38.460 0.022 0.000 0.976 75 Y HN 0.171 nan 8.280 nan 0.000 0.505 76 E N -0.265 119.937 120.200 0.002 0.000 2.085 76 E HA -0.218 4.132 4.350 0.001 0.000 0.194 76 E C 2.468 179.004 176.600 -0.107 0.000 0.994 76 E CA 1.643 58.010 56.400 -0.054 0.000 0.801 76 E CB -0.686 28.998 29.700 -0.025 0.000 0.743 76 E HN 0.369 nan 8.360 nan 0.000 0.453 77 S N -0.694 114.950 115.700 -0.093 0.000 2.383 77 S HA -0.216 4.254 4.470 0.001 0.000 0.229 77 S C 1.937 176.500 174.600 -0.061 0.000 1.030 77 S CA 1.494 59.713 58.200 0.032 0.000 1.002 77 S CB -0.346 63.007 63.200 0.255 0.000 0.829 77 S HN 0.357 nan 8.310 nan 0.000 0.467 78 Q N 0.926 120.620 119.800 -0.176 0.000 2.050 78 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 78 Q C 2.225 178.111 176.000 -0.190 0.000 0.980 78 Q CA 1.228 56.917 55.803 -0.191 0.000 0.840 78 Q CB -0.327 28.265 28.738 -0.243 0.000 0.898 78 Q HN 0.486 nan 8.270 nan 0.000 0.424 79 R N 0.306 120.646 120.500 -0.267 0.000 2.159 79 R HA -0.133 4.207 4.340 0.001 0.000 0.237 79 R C 1.926 178.173 176.300 -0.088 0.000 1.131 79 R CA 1.134 57.120 56.100 -0.190 0.000 0.982 79 R CB -0.207 29.983 30.300 -0.183 0.000 0.868 79 R HN 0.508 nan 8.270 nan 0.000 0.453 80 Q N -0.671 119.092 119.800 -0.061 0.000 2.360 80 Q HA 0.120 4.460 4.340 0.001 0.000 0.202 80 Q C 0.689 176.682 176.000 -0.012 0.000 0.915 80 Q CA 0.435 56.227 55.803 -0.018 0.000 0.943 80 Q CB 0.703 29.449 28.738 0.013 0.000 1.064 80 Q HN 0.518 nan 8.270 nan 0.000 0.511 81 G N 1.736 110.517 108.800 -0.032 0.000 2.153 81 G HA2 -0.341 3.619 3.960 0.001 0.000 0.252 81 G HA3 -0.341 3.619 3.960 0.001 0.000 0.252 81 G C 0.764 175.651 174.900 -0.022 0.000 0.994 81 G CA 0.558 45.641 45.100 -0.028 0.000 0.698 81 G HN 0.339 nan 8.290 nan 0.000 0.521 82 R N -0.318 120.179 120.500 -0.005 0.000 2.090 82 R HA 0.213 4.554 4.340 0.001 0.000 0.228 82 R C 1.709 177.933 176.300 -0.126 0.000 1.110 82 R CA 1.533 57.647 56.100 0.023 0.000 0.973 82 R CB -0.084 30.312 30.300 0.160 0.000 0.869 82 R HN 0.784 nan 8.270 nan 0.000 0.440 83 I N -3.059 117.387 120.570 -0.206 0.000 2.846 83 I HA 0.293 4.463 4.170 0.001 0.000 0.307 83 I C 0.979 177.025 176.117 -0.117 0.000 1.053 83 I CA -0.792 60.328 61.300 -0.300 0.000 1.050 83 I CB 2.251 39.987 38.000 -0.440 0.000 1.239 83 I HN -0.159 nan 8.210 nan 0.000 0.439 84 S N 2.579 118.245 115.700 -0.055 0.000 2.496 84 S HA 0.218 4.688 4.470 0.001 0.000 0.224 84 S C 0.029 174.715 174.600 0.143 0.000 0.996 84 S CA 0.217 58.430 58.200 0.023 0.000 0.927 84 S CB -0.258 62.951 63.200 0.014 0.000 0.774 84 S HN 0.725 nan 8.310 nan 0.000 0.524 85 F N -0.351 119.568 119.950 -0.051 0.000 2.708 85 F HA 0.634 5.162 4.527 0.001 0.000 0.309 85 F C -1.973 173.877 175.800 0.084 0.000 1.120 85 F CA -1.323 56.669 58.000 -0.014 0.000 0.978 85 F CB 0.984 39.963 39.000 -0.035 0.000 1.283 85 F HN 0.036 nan 8.300 nan 0.000 0.439 86 Y N 5.203 124.978 120.300 -0.875 0.000 2.592 86 Y HA 0.725 5.275 4.550 0.001 0.000 0.334 86 Y C -1.949 173.424 175.900 -0.877 0.000 1.136 86 Y CA -1.315 56.368 58.100 -0.696 0.000 1.042 86 Y CB 1.898 40.182 38.460 -0.293 0.000 1.325 86 Y HN 0.558 nan 8.280 nan 0.000 0.457 87 M N 4.604 123.435 119.600 -1.281 0.000 2.197 87 M HA 0.316 4.796 4.480 0.001 0.000 0.301 87 M C -0.328 175.434 176.300 -0.898 0.000 0.987 87 M CA -0.645 54.111 55.300 -0.906 0.000 0.921 87 M CB 1.572 33.712 32.600 -0.767 0.000 1.569 87 M HN 0.810 nan 8.290 nan 0.000 0.431 88 T N -0.826 113.411 114.554 -0.529 0.000 2.816 88 T HA 0.416 4.767 4.350 0.001 0.000 0.282 88 T C 0.594 175.014 174.700 -0.466 0.000 0.993 88 T CA -0.561 61.209 62.100 -0.551 0.000 0.994 88 T CB 1.191 69.493 68.868 -0.943 0.000 1.025 88 T HN 0.610 nan 8.240 nan 0.000 0.529 89 N N -0.180 118.249 118.700 -0.452 0.000 2.235 89 N HA 0.103 4.844 4.740 0.001 0.000 0.231 89 N C -0.909 174.568 175.510 -0.054 0.000 1.177 89 N CA -0.137 52.788 53.050 -0.208 0.000 0.874 89 N CB 0.172 38.569 38.487 -0.149 0.000 1.097 89 N HN 0.548 nan 8.380 nan 0.000 0.518 90 Y N 0.997 121.298 120.300 0.002 0.000 2.620 90 Y HA 0.223 4.774 4.550 0.001 0.000 0.330 90 Y C 1.868 177.777 175.900 0.015 0.000 1.186 90 Y CA 0.435 58.560 58.100 0.042 0.000 1.467 90 Y CB 0.007 38.486 38.460 0.032 0.000 1.262 90 Y HN 0.302 nan 8.280 nan 0.000 0.550 91 G N 2.090 110.962 108.800 0.120 0.000 2.225 91 G HA2 -0.292 3.669 3.960 0.001 0.000 0.254 91 G HA3 -0.292 3.669 3.960 0.001 0.000 0.254 91 G C 0.778 175.618 174.900 -0.100 0.000 0.988 91 G CA 0.392 45.413 45.100 -0.132 0.000 0.625 91 G HN 0.636 nan 8.290 nan 0.000 0.527 92 E N 0.020 120.226 120.200 0.009 0.000 2.562 92 E HA 0.224 4.575 4.350 0.001 0.000 0.214 92 E C 1.630 178.309 176.600 0.133 0.000 0.979 92 E CA 0.265 56.708 56.400 0.071 0.000 1.002 92 E CB 0.208 29.978 29.700 0.118 0.000 1.048 92 E HN 0.503 nan 8.360 nan 0.000 0.488 93 E N 1.130 121.387 120.200 0.096 0.000 2.147 93 E HA -0.208 4.143 4.350 0.001 0.000 0.199 93 E C 2.068 178.711 176.600 0.071 0.000 1.005 93 E CA 1.569 58.028 56.400 0.098 0.000 0.810 93 E CB -0.396 29.362 29.700 0.096 0.000 0.736 93 E HN 0.350 nan 8.360 nan 0.000 0.460 94 G N 0.323 109.143 108.800 0.033 0.000 2.402 94 G HA2 -0.285 3.675 3.960 0.001 0.000 0.216 94 G HA3 -0.285 3.675 3.960 0.001 0.000 0.216 94 G C 1.754 176.653 174.900 -0.002 0.000 1.162 94 G CA 1.438 46.539 45.100 0.002 0.000 0.777 94 G HN 0.448 nan 8.290 nan 0.000 0.539 95 T N -1.288 113.264 114.554 -0.003 0.000 2.759 95 T HA -0.161 4.189 4.350 0.001 0.000 0.269 95 T C 2.061 176.552 174.700 -0.347 0.000 1.042 95 T CA 1.856 63.910 62.100 -0.076 0.000 1.140 95 T CB -0.479 68.348 68.868 -0.069 0.000 0.864 95 T HN 0.463 nan 8.240 nan 0.000 0.455 96 H N 0.765 119.770 119.070 -0.108 0.000 2.431 96 H HA 0.261 4.817 4.556 0.001 0.000 0.295 96 H C 2.615 177.862 175.328 -0.135 0.000 1.038 96 H CA 1.157 57.087 56.048 -0.196 0.000 1.360 96 H CB -0.193 29.434 29.762 -0.225 0.000 1.433 96 H HN 0.357 nan 8.280 nan 0.000 0.536 97 V N -1.281 118.636 119.914 0.005 0.000 2.307 97 V HA -0.071 4.050 4.120 0.001 0.000 0.245 97 V C 2.388 178.376 176.094 -0.176 0.000 1.045 97 V CA 1.990 64.245 62.300 -0.077 0.000 1.024 97 V CB -1.252 30.571 31.823 0.001 0.000 0.651 97 V HN 0.430 nan 8.190 nan 0.000 0.449 98 G N 0.858 109.611 108.800 -0.078 0.000 2.440 98 G HA2 -0.289 3.672 3.960 0.001 0.000 0.218 98 G HA3 -0.289 3.672 3.960 0.001 0.000 0.218 98 G C 1.869 176.794 174.900 0.042 0.000 1.154 98 G CA 1.916 47.025 45.100 0.015 0.000 0.767 98 G HN 0.845 nan 8.290 nan 0.000 0.552 99 S N 1.113 116.782 115.700 -0.052 0.000 2.371 99 S HA 0.250 4.720 4.470 0.001 0.000 0.224 99 S C 2.641 177.194 174.600 -0.078 0.000 1.029 99 S CA 1.330 59.484 58.200 -0.075 0.000 0.978 99 S CB -0.503 62.520 63.200 -0.295 0.000 0.833 99 S HN 0.585 nan 8.310 nan 0.000 0.466 100 A N 2.248 125.001 122.820 -0.111 0.000 1.940 100 A HA 0.232 4.552 4.320 0.001 0.000 0.219 100 A C 2.489 179.913 177.584 -0.267 0.000 1.176 100 A CA 1.819 53.789 52.037 -0.111 0.000 0.631 100 A CB -1.445 17.514 19.000 -0.068 0.000 0.814 100 A HN 0.898 nan 8.150 nan 0.000 0.446 101 A N -0.582 121.919 122.820 -0.530 0.000 2.067 101 A HA 0.270 4.591 4.320 0.001 0.000 0.219 101 A C 2.240 179.921 177.584 0.162 0.000 1.158 101 A CA 1.647 53.467 52.037 -0.362 0.000 0.661 101 A CB -0.622 18.203 19.000 -0.291 0.000 0.801 101 A HN 1.041 nan 8.150 nan 0.000 0.452 102 A N -0.924 121.923 122.820 0.045 0.000 2.208 102 A HA 0.451 4.772 4.320 0.001 0.000 0.209 102 A C 0.871 178.401 177.584 -0.089 0.000 1.161 102 A CA -0.040 51.885 52.037 -0.186 0.000 0.782 102 A CB -0.233 18.473 19.000 -0.490 0.000 0.816 102 A HN 0.423 nan 8.150 nan 0.000 0.477 103 L N 0.278 121.495 121.223 -0.011 0.000 2.399 103 L HA 0.313 4.653 4.340 0.001 0.000 0.265 103 L C -0.601 176.301 176.870 0.053 0.000 1.089 103 L CA -1.013 53.834 54.840 0.011 0.000 0.802 103 L CB 0.646 42.732 42.059 0.045 0.000 1.180 103 L HN 0.066 nan 8.230 nan 0.000 0.454 104 D N 0.635 121.053 120.400 0.030 0.000 2.341 104 D HA 0.050 4.691 4.640 0.001 0.000 0.245 104 D C 0.976 177.311 176.300 0.060 0.000 1.106 104 D CA -0.147 53.877 54.000 0.040 0.000 0.905 104 D CB 0.678 41.480 40.800 0.003 0.000 1.202 104 D HN 0.352 nan 8.370 nan 0.000 0.426 105 N N 0.220 118.969 118.700 0.081 0.000 2.192 105 N HA -0.147 4.594 4.740 0.001 0.000 0.188 105 N C 1.322 176.884 175.510 0.085 0.000 1.013 105 N CA 1.367 54.484 53.050 0.113 0.000 0.863 105 N CB -0.139 38.413 38.487 0.110 0.000 0.990 105 N HN 0.539 nan 8.380 nan 0.000 0.430 106 T N -2.544 111.978 114.554 -0.053 0.000 3.086 106 T HA 0.115 4.466 4.350 0.001 0.000 0.250 106 T C 0.173 174.673 174.700 -0.334 0.000 1.074 106 T CA -0.475 61.405 62.100 -0.368 0.000 0.988 106 T CB 0.182 68.841 68.868 -0.349 0.000 0.988 106 T HN -0.147 nan 8.240 nan 0.000 0.530 107 D N 2.110 122.446 120.400 -0.107 0.000 2.455 107 D HA 0.214 4.854 4.640 0.001 0.000 0.241 107 D C -0.154 176.146 176.300 0.000 0.000 1.138 107 D CA -0.290 53.680 54.000 -0.051 0.000 0.877 107 D CB 0.906 41.702 40.800 -0.006 0.000 1.187 107 D HN 0.196 nan 8.370 nan 0.000 0.451 108 L N 3.312 124.542 121.223 0.012 0.000 2.331 108 L HA 0.228 4.568 4.340 0.001 0.000 0.278 108 L C -0.786 176.115 176.870 0.052 0.000 1.106 108 L CA -0.261 54.605 54.840 0.042 0.000 0.824 108 L CB 1.330 43.425 42.059 0.061 0.000 1.142 108 L HN 0.089 nan 8.230 nan 0.000 0.443 109 V N 5.895 125.782 119.914 -0.045 0.000 2.417 109 V HA 0.451 4.571 4.120 0.001 0.000 0.291 109 V C -0.484 175.405 176.094 -0.342 0.000 1.024 109 V CA -0.416 61.853 62.300 -0.051 0.000 0.861 109 V CB 1.267 33.094 31.823 0.008 0.000 0.985 109 V HN 0.513 nan 8.190 nan 0.000 0.436 110 F N 2.367 122.249 119.950 -0.113 0.000 2.480 110 F HA 0.877 5.404 4.527 0.001 0.000 0.329 110 F C 0.761 176.547 175.800 -0.024 0.000 1.091 110 F CA -0.261 57.660 58.000 -0.132 0.000 0.972 110 F CB 2.299 41.283 39.000 -0.025 0.000 1.150 110 F HN 0.636 nan 8.300 nan 0.000 0.467 111 G N 1.201 110.039 108.800 0.063 0.000 2.788 111 G HA2 0.382 4.342 3.960 0.001 0.000 0.293 111 G HA3 0.382 4.342 3.960 0.001 0.000 0.293 111 G C -0.603 174.350 174.900 0.089 0.000 1.392 111 G CA -0.442 44.742 45.100 0.141 0.000 0.810 111 G HN 0.562 nan 8.290 nan 0.000 0.508 112 Q N -1.661 118.152 119.800 0.022 0.000 2.274 112 Q HA 0.249 4.589 4.340 0.001 0.000 0.198 112 Q C 1.157 177.001 176.000 -0.260 0.000 0.955 112 Q CA 1.748 57.445 55.803 -0.177 0.000 0.859 112 Q CB 0.110 28.640 28.738 -0.347 0.000 0.956 112 Q HN 0.947 nan 8.270 nan 0.000 0.516 113 Y N -5.236 115.074 120.300 0.016 0.000 3.168 113 Y HA 0.273 4.823 4.550 0.001 0.000 0.356 113 Y C 0.599 176.433 175.900 -0.110 0.000 0.941 113 Y CA -0.498 57.558 58.100 -0.073 0.000 0.936 113 Y CB -0.343 38.030 38.460 -0.146 0.000 1.343 113 Y HN -0.153 nan 8.280 nan 0.000 0.489 114 R N 1.426 121.953 120.500 0.045 0.000 2.721 114 R HA 0.220 4.561 4.340 0.001 0.000 0.296 114 R C -0.303 175.683 176.300 -0.522 0.000 1.174 114 R CA 0.152 56.202 56.100 -0.084 0.000 1.129 114 R CB 0.173 30.500 30.300 0.044 0.000 1.316 114 R HN 0.282 nan 8.270 nan 0.000 0.571 115 E N -0.875 119.071 120.200 -0.424 0.000 2.624 115 E HA 0.176 4.527 4.350 0.001 0.000 0.210 115 E C 0.939 177.350 176.600 -0.316 0.000 0.997 115 E CA -0.070 55.925 56.400 -0.675 0.000 0.999 115 E CB 0.998 30.592 29.700 -0.177 0.000 1.040 115 E HN 0.288 nan 8.360 nan 0.000 0.469 116 A N 0.376 123.069 122.820 -0.212 0.000 2.019 116 A HA -0.085 4.235 4.320 0.001 0.000 0.219 116 A C 2.241 179.754 177.584 -0.118 0.000 1.164 116 A CA 1.671 53.650 52.037 -0.096 0.000 0.644 116 A CB -0.864 18.087 19.000 -0.081 0.000 0.805 116 A HN 0.357 nan 8.150 nan 0.000 0.449 117 G N -0.542 108.166 108.800 -0.153 0.000 2.462 117 G HA2 -0.105 3.856 3.960 0.001 0.000 0.220 117 G HA3 -0.105 3.856 3.960 0.001 0.000 0.220 117 G C 1.435 176.376 174.900 0.068 0.000 1.121 117 G CA 1.179 46.269 45.100 -0.017 0.000 0.758 117 G HN 0.331 nan 8.290 nan 0.000 0.559 118 V N 0.723 120.654 119.914 0.029 0.000 2.295 118 V HA -0.129 3.992 4.120 0.001 0.000 0.246 118 V C 2.874 179.026 176.094 0.096 0.000 1.049 118 V CA 1.421 63.792 62.300 0.118 0.000 1.024 118 V CB -0.450 31.488 31.823 0.191 0.000 0.648 118 V HN 0.350 nan 8.190 nan 0.000 0.447 119 L N -1.269 119.874 121.223 -0.133 0.000 2.046 119 L HA -0.239 4.101 4.340 0.001 0.000 0.208 119 L C 2.533 179.462 176.870 0.098 0.000 1.077 119 L CA 1.867 56.557 54.840 -0.250 0.000 0.747 119 L CB -0.456 41.183 42.059 -0.700 0.000 0.896 119 L HN 0.360 nan 8.230 nan 0.000 0.432 120 M N -0.878 118.882 119.600 0.267 0.000 2.080 120 M HA -0.311 4.169 4.480 0.001 0.000 0.260 120 M C 2.198 178.611 176.300 0.189 0.000 1.068 120 M CA 1.959 57.429 55.300 0.285 0.000 1.109 120 M CB -0.683 32.017 32.600 0.166 0.000 1.342 120 M HN 0.188 nan 8.290 nan 0.000 0.405 121 Y N 0.355 120.705 120.300 0.084 0.000 2.224 121 Y HA -0.139 4.412 4.550 0.001 0.000 0.289 121 Y C 1.670 177.615 175.900 0.075 0.000 1.146 121 Y CA 1.770 59.914 58.100 0.074 0.000 1.182 121 Y CB -0.121 38.382 38.460 0.073 0.000 0.983 121 Y HN 0.200 nan 8.280 nan 0.000 0.524 122 R N 0.902 121.481 120.500 0.132 0.000 2.328 122 R HA -0.047 4.294 4.340 0.001 0.000 0.206 122 R C -0.447 175.863 176.300 0.016 0.000 0.990 122 R CA 0.857 56.995 56.100 0.063 0.000 1.085 122 R CB -0.338 30.036 30.300 0.123 0.000 0.998 122 R HN 0.359 nan 8.270 nan 0.000 0.484 123 D N -0.743 119.659 120.400 0.004 0.000 2.907 123 D HA -0.246 4.395 4.640 0.001 0.000 0.226 123 D C -0.731 175.588 176.300 0.032 0.000 1.141 123 D CA 0.907 54.911 54.000 0.008 0.000 0.779 123 D CB -1.555 39.226 40.800 -0.032 0.000 1.095 123 D HN 0.294 nan 8.370 nan 0.000 0.430 124 Y N 0.953 121.167 120.300 -0.143 0.000 2.544 124 Y HA 0.285 4.836 4.550 0.001 0.000 0.330 124 Y C -1.886 173.852 175.900 -0.270 0.000 1.136 124 Y CA -1.571 56.333 58.100 -0.326 0.000 1.417 124 Y CB 0.565 38.623 38.460 -0.670 0.000 1.229 124 Y HN -0.119 nan 8.280 nan 0.000 0.532 125 P HA 0.037 nan 4.420 nan 0.000 0.268 125 P C 0.710 177.828 177.300 -0.303 0.000 1.204 125 P CA 0.201 63.081 63.100 -0.367 0.000 0.768 125 P CB 0.743 32.218 31.700 -0.375 0.000 0.842 126 L N 1.893 123.115 121.223 -0.002 0.000 2.081 126 L HA -0.246 4.094 4.340 0.001 0.000 0.212 126 L C 2.303 179.211 176.870 0.063 0.000 1.080 126 L CA 1.744 56.679 54.840 0.158 0.000 0.754 126 L CB -0.665 41.461 42.059 0.113 0.000 0.893 126 L HN 0.536 nan 8.230 nan 0.000 0.433 127 E N 0.592 120.759 120.200 -0.056 0.000 2.130 127 E HA -0.244 4.106 4.350 0.001 0.000 0.196 127 E C 2.238 178.771 176.600 -0.112 0.000 0.998 127 E CA 1.236 57.590 56.400 -0.075 0.000 0.806 127 E CB 0.009 29.646 29.700 -0.104 0.000 0.738 127 E HN 0.527 nan 8.360 nan 0.000 0.459 128 L N -0.572 120.463 121.223 -0.314 0.000 2.202 128 L HA -0.026 4.314 4.340 0.001 0.000 0.205 128 L C 2.204 178.994 176.870 -0.133 0.000 1.083 128 L CA 0.222 54.834 54.840 -0.381 0.000 0.790 128 L CB -0.335 41.199 42.059 -0.876 0.000 0.942 128 L HN 0.133 nan 8.230 nan 0.000 0.452 129 F N 0.429 120.303 119.950 -0.126 0.000 2.091 129 F HA -0.271 4.256 4.527 0.001 0.000 0.299 129 F C 2.575 178.530 175.800 0.258 0.000 1.103 129 F CA 1.679 59.707 58.000 0.047 0.000 1.228 129 F CB -0.546 38.419 39.000 -0.058 0.000 0.984 129 F HN 0.004 nan 8.300 nan 0.000 0.477 130 M N -0.923 118.898 119.600 0.368 0.000 2.349 130 M HA -0.031 4.449 4.480 0.001 0.000 0.266 130 M C 2.412 178.911 176.300 0.331 0.000 1.076 130 M CA 1.162 56.680 55.300 0.363 0.000 1.126 130 M CB -0.638 32.118 32.600 0.259 0.000 1.392 130 M HN 0.162 nan 8.290 nan 0.000 0.440 131 A N 0.100 123.037 122.820 0.195 0.000 1.902 131 A HA -0.191 4.129 4.320 0.001 0.000 0.217 131 A C 2.197 179.908 177.584 0.211 0.000 1.181 131 A CA 1.447 53.574 52.037 0.150 0.000 0.623 131 A CB -0.630 18.408 19.000 0.063 0.000 0.818 131 A HN 0.433 nan 8.150 nan 0.000 0.443 132 Q N -0.218 119.753 119.800 0.286 0.000 2.046 132 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 132 Q C 2.268 178.417 176.000 0.249 0.000 0.975 132 Q CA 1.999 57.981 55.803 0.298 0.000 0.836 132 Q CB -0.604 28.411 28.738 0.461 0.000 0.896 132 Q HN 0.679 nan 8.270 nan 0.000 0.428 133 C N -0.123 119.367 119.300 0.316 0.000 2.422 133 C HA -0.134 4.327 4.460 0.001 0.000 0.279 133 C C 2.341 177.304 174.990 -0.045 0.000 1.305 133 C CA 0.424 59.538 59.018 0.159 0.000 1.757 133 C CB -1.335 26.523 27.740 0.198 0.000 1.962 133 C HN 0.492 nan 8.230 nan 0.000 0.499 134 Y N 0.387 120.723 120.300 0.060 0.000 2.523 134 Y HA 0.234 4.784 4.550 0.001 0.000 0.279 134 Y C 2.019 177.903 175.900 -0.027 0.000 1.139 134 Y CA 0.832 58.922 58.100 -0.018 0.000 1.296 134 Y CB -0.486 37.926 38.460 -0.080 0.000 1.045 134 Y HN 0.372 nan 8.280 nan 0.000 0.538 135 G N 1.869 110.742 108.800 0.122 0.000 2.323 135 G HA2 -0.364 3.596 3.960 0.001 0.000 0.292 135 G HA3 -0.364 3.596 3.960 0.001 0.000 0.292 135 G C -0.131 174.797 174.900 0.047 0.000 1.040 135 G CA 0.448 45.593 45.100 0.074 0.000 0.942 135 G HN 0.540 nan 8.290 nan 0.000 0.506 136 N N -0.672 118.064 118.700 0.060 0.000 2.476 136 N HA 0.539 5.280 4.740 0.001 0.000 0.287 136 N C 1.868 177.381 175.510 0.005 0.000 1.262 136 N CA -0.637 52.412 53.050 -0.002 0.000 0.980 136 N CB 0.210 38.680 38.487 -0.029 0.000 1.163 136 N HN 0.610 nan 8.380 nan 0.000 0.592 137 I N -3.850 116.711 120.570 -0.014 0.000 2.700 137 I HA -0.075 4.095 4.170 0.001 0.000 0.261 137 I C 0.907 177.029 176.117 0.008 0.000 1.219 137 I CA 1.064 62.367 61.300 0.005 0.000 1.463 137 I CB -0.347 37.652 38.000 -0.001 0.000 1.092 137 I HN 0.299 nan 8.210 nan 0.000 0.452 138 S N -0.001 115.697 115.700 -0.002 0.000 2.562 138 S HA -0.027 4.444 4.470 0.001 0.000 0.221 138 S C 0.574 175.183 174.600 0.014 0.000 0.975 138 S CA 0.172 58.369 58.200 -0.005 0.000 0.918 138 S CB -0.602 62.581 63.200 -0.028 0.000 0.772 138 S HN 0.559 nan 8.310 nan 0.000 0.531 139 D N 1.248 121.672 120.400 0.040 0.000 2.343 139 D HA 0.132 4.773 4.640 0.001 0.000 0.255 139 D C 0.906 177.246 176.300 0.067 0.000 1.187 139 D CA 0.005 54.048 54.000 0.071 0.000 0.875 139 D CB 0.460 41.316 40.800 0.094 0.000 1.136 139 D HN 0.067 nan 8.370 nan 0.000 0.469 140 L N 3.137 124.405 121.223 0.075 0.000 2.376 140 L HA 0.092 4.432 4.340 0.001 0.000 0.219 140 L C 2.160 179.073 176.870 0.073 0.000 1.133 140 L CA 0.692 55.572 54.840 0.066 0.000 0.816 140 L CB -0.049 42.048 42.059 0.065 0.000 0.933 140 L HN 0.571 nan 8.230 nan 0.000 0.449 141 G N -0.643 108.212 108.800 0.091 0.000 2.920 141 G HA2 -0.085 3.875 3.960 0.001 0.000 0.208 141 G HA3 -0.085 3.875 3.960 0.001 0.000 0.208 141 G C 0.881 175.821 174.900 0.067 0.000 1.159 141 G CA -0.168 44.982 45.100 0.084 0.000 0.784 141 G HN 0.369 nan 8.290 nan 0.000 0.535 142 K N -1.558 118.882 120.400 0.067 0.000 3.160 142 K HA -0.203 4.118 4.320 0.001 0.000 0.280 142 K C 1.322 177.961 176.600 0.064 0.000 1.154 142 K CA 0.372 56.696 56.287 0.063 0.000 0.822 142 K CB -1.702 30.832 32.500 0.058 0.000 1.239 142 K HN 1.048 nan 8.250 nan 0.000 0.489 143 G N 0.080 108.918 108.800 0.065 0.000 2.168 143 G HA2 -0.386 3.574 3.960 0.001 0.000 0.257 143 G HA3 -0.386 3.574 3.960 0.001 0.000 0.257 143 G C 0.716 175.637 174.900 0.034 0.000 0.997 143 G CA 0.872 46.007 45.100 0.058 0.000 0.708 143 G HN 0.496 nan 8.290 nan 0.000 0.520 144 R N -0.671 119.841 120.500 0.020 0.000 2.161 144 R HA 0.132 4.473 4.340 0.001 0.000 0.213 144 R C 1.432 177.700 176.300 -0.052 0.000 1.055 144 R CA 0.781 56.874 56.100 -0.012 0.000 0.996 144 R CB 0.082 30.375 30.300 -0.012 0.000 0.901 144 R HN 0.530 nan 8.270 nan 0.000 0.456 145 Q N 0.273 120.037 119.800 -0.059 0.000 2.204 145 Q HA 0.268 4.609 4.340 0.001 0.000 0.254 145 Q C -0.219 175.641 176.000 -0.235 0.000 0.981 145 Q CA -0.633 55.068 55.803 -0.169 0.000 0.897 145 Q CB 1.857 30.516 28.738 -0.132 0.000 1.273 145 Q HN 0.054 nan 8.270 nan 0.000 0.464 146 M N 1.811 121.127 119.600 -0.474 0.000 2.245 146 M HA 0.039 4.520 4.480 0.001 0.000 0.312 146 M C -2.084 174.119 176.300 -0.162 0.000 1.070 146 M CA -1.040 54.016 55.300 -0.406 0.000 1.162 146 M CB 0.039 32.239 32.600 -0.667 0.000 1.448 146 M HN 0.251 nan 8.290 nan 0.000 0.446 147 P HA -0.052 nan 4.420 nan 0.000 0.267 147 P C 0.054 177.500 177.300 0.243 0.000 1.201 147 P CA 0.318 63.526 63.100 0.179 0.000 0.775 147 P CB 0.328 32.181 31.700 0.254 0.000 0.854 148 V N -0.973 118.853 119.914 -0.146 0.000 2.886 148 V HA -0.271 3.849 4.120 0.001 0.000 0.162 148 V C -0.218 175.461 176.094 -0.691 0.000 0.448 148 V CA 1.566 63.401 62.300 -0.775 0.000 1.186 148 V CB -3.237 28.328 31.823 -0.431 0.000 1.373 148 V HN 0.648 nan 8.190 nan 0.000 1.100 149 H N 0.713 119.533 119.070 -0.415 0.000 2.680 149 H HA 0.641 5.198 4.556 0.001 0.000 0.224 149 H C 0.109 175.406 175.328 -0.053 0.000 1.866 149 H CA -0.190 55.772 56.048 -0.143 0.000 1.302 149 H CB -0.399 29.339 29.762 -0.040 0.000 1.709 149 H HN 0.689 nan 8.280 nan 0.000 0.537 150 Y N 0.127 120.559 120.300 0.220 0.000 2.298 150 Y HA 0.535 5.085 4.550 0.001 0.000 0.329 150 Y C 1.288 177.282 175.900 0.157 0.000 1.293 150 Y CA -0.608 57.568 58.100 0.126 0.000 1.388 150 Y CB 1.226 39.662 38.460 -0.039 0.000 1.309 150 Y HN 0.503 nan 8.280 nan 0.000 0.544 151 G N -0.821 108.119 108.800 0.232 0.000 2.703 151 G HA2 0.467 4.427 3.960 0.001 0.000 0.294 151 G HA3 0.467 4.427 3.960 0.001 0.000 0.294 151 G C -2.249 172.664 174.900 0.022 0.000 1.451 151 G CA -0.703 44.522 45.100 0.209 0.000 0.869 151 G HN 0.827 nan 8.290 nan 0.000 0.516 152 C N 2.745 122.057 119.300 0.021 0.000 2.727 152 C HA 0.581 5.041 4.460 0.001 0.000 0.369 152 C C 1.231 176.203 174.990 -0.030 0.000 1.067 152 C CA -0.708 58.289 59.018 -0.035 0.000 1.273 152 C CB 0.814 28.438 27.740 -0.194 0.000 1.778 152 C HN 1.028 nan 8.230 nan 0.000 0.467 153 K N 2.675 123.052 120.400 -0.037 0.000 2.062 153 K HA -0.134 4.186 4.320 0.001 0.000 0.205 153 K C 1.813 178.277 176.600 -0.226 0.000 1.051 153 K CA 2.096 58.328 56.287 -0.091 0.000 0.941 153 K CB -0.041 32.431 32.500 -0.047 0.000 0.719 153 K HN 0.889 nan 8.250 nan 0.000 0.440 154 E N 0.595 120.698 120.200 -0.160 0.000 2.118 154 E HA -0.201 4.149 4.350 0.001 0.000 0.195 154 E C 1.156 177.560 176.600 -0.326 0.000 0.992 154 E CA 1.226 57.505 56.400 -0.201 0.000 0.804 154 E CB 0.160 29.817 29.700 -0.072 0.000 0.741 154 E HN 0.239 nan 8.360 nan 0.000 0.458 155 R N -0.589 119.789 120.500 -0.204 0.000 2.466 155 R HA 0.121 4.461 4.340 0.001 0.000 0.279 155 R C -0.416 175.900 176.300 0.027 0.000 0.976 155 R CA 0.101 56.160 56.100 -0.068 0.000 1.081 155 R CB 0.228 30.530 30.300 0.003 0.000 1.215 155 R HN 0.259 nan 8.270 nan 0.000 0.546 156 H N -0.777 118.328 119.070 0.057 0.000 2.756 156 H HA -0.230 4.327 4.556 0.001 0.000 0.315 156 H C -1.077 174.271 175.328 0.034 0.000 1.210 156 H CA 0.887 56.951 56.048 0.026 0.000 1.150 156 H CB -1.809 27.971 29.762 0.031 0.000 1.463 156 H HN 0.230 nan 8.280 nan 0.000 0.427 157 F N 0.737 120.630 119.950 -0.095 0.000 2.513 157 F HA 0.403 4.930 4.527 0.001 0.000 0.358 157 F C -0.282 175.410 175.800 -0.179 0.000 1.118 157 F CA -0.750 57.175 58.000 -0.126 0.000 1.037 157 F CB 0.815 39.725 39.000 -0.150 0.000 1.276 157 F HN -0.091 nan 8.300 nan 0.000 0.446 158 V N 4.510 124.118 119.914 -0.510 0.000 2.585 158 V HA 0.043 4.164 4.120 0.001 0.000 0.296 158 V C 0.715 176.681 176.094 -0.214 0.000 1.035 158 V CA -0.048 61.992 62.300 -0.433 0.000 1.084 158 V CB 0.764 32.041 31.823 -0.910 0.000 0.953 158 V HN 0.768 nan 8.190 nan 0.000 0.483 159 T N 6.946 121.484 114.554 -0.027 0.000 2.849 159 T HA 0.050 4.400 4.350 0.001 0.000 0.289 159 T C 0.345 175.093 174.700 0.081 0.000 1.010 159 T CA -0.098 62.058 62.100 0.092 0.000 1.161 159 T CB -0.243 68.678 68.868 0.089 0.000 0.989 159 T HN 0.280 nan 8.240 nan 0.000 0.523 160 I N 3.677 124.331 120.570 0.140 0.000 2.692 160 I HA 0.130 4.301 4.170 0.001 0.000 0.284 160 I C 1.080 177.270 176.117 0.122 0.000 1.159 160 I CA 0.218 61.574 61.300 0.093 0.000 1.423 160 I CB 0.287 38.322 38.000 0.059 0.000 1.380 160 I HN 0.777 nan 8.210 nan 0.000 0.580 161 S N 3.007 118.776 115.700 0.114 0.000 2.568 161 S HA 0.441 4.912 4.470 0.001 0.000 0.293 161 S C 0.633 175.332 174.600 0.164 0.000 1.089 161 S CA -0.655 57.651 58.200 0.177 0.000 0.945 161 S CB 1.830 65.106 63.200 0.126 0.000 1.077 161 S HN 0.496 nan 8.310 nan 0.000 0.485 162 S N 1.212 117.058 115.700 0.244 0.000 2.383 162 S HA 0.080 4.551 4.470 0.001 0.000 0.227 162 S C -1.995 172.701 174.600 0.161 0.000 1.026 162 S CA 0.603 58.945 58.200 0.237 0.000 0.981 162 S CB -1.510 61.822 63.200 0.220 0.000 0.818 162 S HN 0.655 nan 8.310 nan 0.000 0.472 163 P HA 0.153 nan 4.420 nan 0.000 0.266 163 P C -0.506 176.836 177.300 0.071 0.000 1.215 163 P CA 0.117 63.260 63.100 0.072 0.000 0.763 163 P CB 0.188 31.912 31.700 0.039 0.000 0.806 164 L N 2.804 124.073 121.223 0.075 0.000 2.456 164 L HA 0.189 4.529 4.340 0.001 0.000 0.272 164 L C 1.437 178.310 176.870 0.004 0.000 1.189 164 L CA 0.452 55.331 54.840 0.065 0.000 0.846 164 L CB -0.192 41.916 42.059 0.082 0.000 1.111 164 L HN 0.608 nan 8.230 nan 0.000 0.475 165 A N 0.880 123.692 122.820 -0.013 0.000 3.661 165 A HA -0.268 4.053 4.320 0.001 0.000 0.269 165 A C 1.683 179.202 177.584 -0.109 0.000 1.056 165 A CA 1.588 53.566 52.037 -0.098 0.000 1.159 165 A CB -2.363 16.537 19.000 -0.168 0.000 1.105 165 A HN 0.920 nan 8.150 nan 0.000 0.907 166 T N -0.828 113.694 114.554 -0.053 0.000 2.833 166 T HA -0.174 4.176 4.350 0.001 0.000 0.269 166 T C 1.802 176.460 174.700 -0.069 0.000 1.054 166 T CA 1.625 63.688 62.100 -0.062 0.000 1.135 166 T CB -0.455 68.401 68.868 -0.019 0.000 0.869 166 T HN 1.108 nan 8.240 nan 0.000 0.466 167 Q N 1.435 121.222 119.800 -0.021 0.000 2.364 167 Q HA 0.002 4.343 4.340 0.001 0.000 0.207 167 Q C 2.112 178.007 176.000 -0.175 0.000 0.970 167 Q CA 0.876 56.665 55.803 -0.024 0.000 0.888 167 Q CB -0.747 28.090 28.738 0.165 0.000 0.951 167 Q HN 0.617 nan 8.270 nan 0.000 0.469 168 I N 2.272 122.753 120.570 -0.148 0.000 2.133 168 I HA -0.148 4.023 4.170 0.001 0.000 0.238 168 I C -0.357 175.670 176.117 -0.150 0.000 1.074 168 I CA 1.178 62.399 61.300 -0.133 0.000 1.342 168 I CB -1.488 36.333 38.000 -0.298 0.000 1.053 168 I HN 0.150 nan 8.210 nan 0.000 0.404 169 P HA -0.149 nan 4.420 nan 0.000 0.221 169 P C 1.347 178.493 177.300 -0.257 0.000 1.150 169 P CA 1.417 64.355 63.100 -0.271 0.000 0.800 169 P CB -0.055 31.415 31.700 -0.384 0.000 0.787 170 Q N 0.232 119.859 119.800 -0.288 0.000 2.050 170 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 170 Q C 2.482 178.116 176.000 -0.610 0.000 0.980 170 Q CA 1.818 57.418 55.803 -0.337 0.000 0.840 170 Q CB -0.818 27.762 28.738 -0.264 0.000 0.898 170 Q HN 0.184 nan 8.270 nan 0.000 0.424 171 A N 0.544 122.769 122.820 -0.991 0.000 1.940 171 A HA -0.175 4.145 4.320 0.001 0.000 0.219 171 A C 2.363 179.721 177.584 -0.377 0.000 1.176 171 A CA 1.583 52.977 52.037 -1.071 0.000 0.631 171 A CB -0.802 17.748 19.000 -0.749 0.000 0.814 171 A HN 0.225 nan 8.150 nan 0.000 0.446 172 V N -0.163 119.623 119.914 -0.213 0.000 2.295 172 V HA -0.184 3.936 4.120 0.001 0.000 0.246 172 V C 2.833 178.937 176.094 0.017 0.000 1.049 172 V CA 1.959 64.230 62.300 -0.049 0.000 1.024 172 V CB -1.527 30.331 31.823 0.059 0.000 0.648 172 V HN 0.616 nan 8.190 nan 0.000 0.447 173 G N -0.297 108.492 108.800 -0.020 0.000 2.440 173 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 173 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 173 G C 1.758 176.721 174.900 0.106 0.000 1.154 173 G CA 1.097 46.230 45.100 0.055 0.000 0.767 173 G HN 0.618 nan 8.290 nan 0.000 0.552 174 A N 0.998 123.852 122.820 0.057 0.000 1.933 174 A HA 0.310 4.630 4.320 0.001 0.000 0.218 174 A C 2.780 180.430 177.584 0.111 0.000 1.175 174 A CA 2.132 54.252 52.037 0.138 0.000 0.628 174 A CB -0.637 18.537 19.000 0.290 0.000 0.814 174 A HN 0.762 nan 8.150 nan 0.000 0.444 175 A N -1.621 121.239 122.820 0.067 0.000 1.930 175 A HA -0.072 4.249 4.320 0.001 0.000 0.217 175 A C 2.112 179.731 177.584 0.058 0.000 1.175 175 A CA 1.526 53.586 52.037 0.039 0.000 0.627 175 A CB -0.759 18.233 19.000 -0.014 0.000 0.815 175 A HN 0.668 nan 8.150 nan 0.000 0.443 176 Y N 0.626 120.931 120.300 0.008 0.000 2.145 176 Y HA -0.120 4.431 4.550 0.001 0.000 0.286 176 Y C 2.674 178.587 175.900 0.021 0.000 1.145 176 Y CA 1.387 59.497 58.100 0.018 0.000 1.148 176 Y CB -0.428 38.051 38.460 0.032 0.000 0.981 176 Y HN 0.313 nan 8.280 nan 0.000 0.507 177 A N 0.305 123.214 122.820 0.149 0.000 1.902 177 A HA -0.139 4.181 4.320 0.001 0.000 0.217 177 A C 2.411 179.987 177.584 -0.013 0.000 1.181 177 A CA 1.881 53.966 52.037 0.080 0.000 0.623 177 A CB -1.502 17.570 19.000 0.120 0.000 0.818 177 A HN 0.592 nan 8.150 nan 0.000 0.443 178 A N -0.062 122.754 122.820 -0.006 0.000 1.908 178 A HA -0.203 4.117 4.320 0.001 0.000 0.218 178 A C 2.133 179.672 177.584 -0.075 0.000 1.181 178 A CA 2.124 54.145 52.037 -0.026 0.000 0.627 178 A CB -0.517 18.477 19.000 -0.009 0.000 0.818 178 A HN 0.587 nan 8.150 nan 0.000 0.445 179 K N -0.485 119.837 120.400 -0.131 0.000 2.032 179 K HA -0.190 4.131 4.320 0.001 0.000 0.209 179 K C 2.284 178.771 176.600 -0.189 0.000 1.048 179 K CA 1.594 57.775 56.287 -0.178 0.000 0.927 179 K CB -0.217 32.123 32.500 -0.267 0.000 0.712 179 K HN 0.417 nan 8.250 nan 0.000 0.441 180 R N -0.289 120.064 120.500 -0.246 0.000 2.096 180 R HA -0.075 4.266 4.340 0.001 0.000 0.235 180 R C 2.218 178.467 176.300 -0.085 0.000 1.127 180 R CA 1.161 57.155 56.100 -0.177 0.000 0.968 180 R CB -0.264 29.944 30.300 -0.152 0.000 0.861 180 R HN 0.269 nan 8.270 nan 0.000 0.440 181 A N 0.880 123.662 122.820 -0.063 0.000 2.209 181 A HA -0.087 4.234 4.320 0.001 0.000 0.212 181 A C 0.389 177.954 177.584 -0.033 0.000 1.158 181 A CA 0.478 52.496 52.037 -0.031 0.000 0.742 181 A CB -0.391 18.600 19.000 -0.014 0.000 0.790 181 A HN 0.509 nan 8.150 nan 0.000 0.472 182 N N -2.282 116.389 118.700 -0.048 0.000 2.727 182 N HA -0.247 4.493 4.740 0.001 0.000 0.249 182 N C 0.771 176.262 175.510 -0.032 0.000 1.048 182 N CA 0.551 53.576 53.050 -0.042 0.000 0.714 182 N CB -0.960 37.507 38.487 -0.033 0.000 0.959 182 N HN 0.598 nan 8.380 nan 0.000 0.544 183 A N 0.547 123.347 122.820 -0.035 0.000 2.024 183 A HA -0.113 4.208 4.320 0.001 0.000 0.220 183 A C 1.004 178.568 177.584 -0.033 0.000 1.164 183 A CA 1.589 53.608 52.037 -0.030 0.000 0.643 183 A CB -0.367 18.615 19.000 -0.030 0.000 0.806 183 A HN 0.751 nan 8.150 nan 0.000 0.451 184 N N -1.514 117.166 118.700 -0.035 0.000 2.716 184 N HA -0.211 4.529 4.740 0.001 0.000 0.250 184 N C -0.016 175.471 175.510 -0.039 0.000 1.033 184 N CA 0.815 53.844 53.050 -0.034 0.000 0.727 184 N CB -0.872 37.598 38.487 -0.028 0.000 0.950 184 N HN 0.709 nan 8.380 nan 0.000 0.541 185 R N 0.068 120.543 120.500 -0.042 0.000 2.750 185 R HA 0.697 5.038 4.340 0.001 0.000 0.281 185 R C -0.956 175.320 176.300 -0.041 0.000 0.972 185 R CA -0.689 55.383 56.100 -0.047 0.000 0.912 185 R CB 1.892 32.161 30.300 -0.051 0.000 1.187 185 R HN -0.011 nan 8.270 nan 0.000 0.464 186 V N 3.305 123.194 119.914 -0.042 0.000 3.093 186 V HA 0.577 4.697 4.120 0.001 0.000 0.320 186 V C -0.840 175.241 176.094 -0.020 0.000 1.093 186 V CA -0.593 61.682 62.300 -0.042 0.000 1.016 186 V CB 2.192 33.978 31.823 -0.061 0.000 1.096 186 V HN 0.534 nan 8.190 nan 0.000 0.452 187 V N 4.782 124.683 119.914 -0.022 0.000 2.555 187 V HA 0.537 4.658 4.120 0.001 0.000 0.302 187 V C -0.264 175.811 176.094 -0.033 0.000 1.038 187 V CA -0.514 61.802 62.300 0.026 0.000 0.887 187 V CB 1.671 33.531 31.823 0.062 0.000 0.991 187 V HN 0.712 nan 8.190 nan 0.000 0.434 188 I N 3.768 124.341 120.570 0.006 0.000 2.530 188 I HA 0.672 4.843 4.170 0.001 0.000 0.297 188 I C -0.967 175.143 176.117 -0.010 0.000 1.011 188 I CA -0.294 60.951 61.300 -0.092 0.000 1.107 188 I CB 1.545 39.436 38.000 -0.181 0.000 1.285 188 I HN 0.773 nan 8.210 nan 0.000 0.436 189 C N 7.445 126.711 119.300 -0.056 0.000 2.383 189 C HA 0.554 5.014 4.460 0.001 0.000 0.330 189 C C -1.019 174.127 174.990 0.259 0.000 1.168 189 C CA -0.421 58.704 59.018 0.178 0.000 1.374 189 C CB -0.174 27.704 27.740 0.231 0.000 2.014 189 C HN 0.723 nan 8.230 nan 0.000 0.439 190 Y N 5.502 125.995 120.300 0.321 0.000 2.352 190 Y HA 0.769 5.319 4.550 0.001 0.000 0.326 190 Y C 0.291 176.389 175.900 0.331 0.000 1.166 190 Y CA -0.193 58.049 58.100 0.236 0.000 1.182 190 Y CB 1.019 39.572 38.460 0.154 0.000 1.216 190 Y HN 0.722 nan 8.280 nan 0.000 0.474 191 F N -1.431 118.713 119.950 0.322 0.000 2.719 191 F HA 0.774 5.301 4.527 0.001 0.000 0.309 191 F C -0.368 175.516 175.800 0.141 0.000 1.138 191 F CA -1.755 56.337 58.000 0.153 0.000 0.943 191 F CB 0.477 39.541 39.000 0.108 0.000 1.304 191 F HN 0.607 nan 8.300 nan 0.000 0.445 192 G N 0.237 109.159 108.800 0.203 0.000 2.547 192 G HA2 0.419 4.379 3.960 0.001 0.000 0.291 192 G HA3 0.419 4.379 3.960 0.001 0.000 0.291 192 G C 0.386 175.418 174.900 0.219 0.000 1.211 192 G CA -0.043 45.139 45.100 0.136 0.000 0.950 192 G HN 0.955 nan 8.290 nan 0.000 0.504 193 E N 0.110 120.407 120.200 0.163 0.000 2.204 193 E HA -0.052 4.298 4.350 0.001 0.000 0.194 193 E C 2.089 178.814 176.600 0.210 0.000 0.989 193 E CA 1.420 57.941 56.400 0.202 0.000 0.824 193 E CB -0.943 28.889 29.700 0.220 0.000 0.756 193 E HN 0.480 nan 8.360 nan 0.000 0.477 194 G N 1.466 110.365 108.800 0.164 0.000 2.433 194 G HA2 -0.182 3.778 3.960 0.001 0.000 0.216 194 G HA3 -0.182 3.778 3.960 0.001 0.000 0.216 194 G C 1.847 176.811 174.900 0.105 0.000 1.186 194 G CA 1.685 46.857 45.100 0.119 0.000 0.779 194 G HN 0.504 nan 8.290 nan 0.000 0.543 195 A N 1.114 124.012 122.820 0.131 0.000 2.024 195 A HA 0.249 4.569 4.320 0.001 0.000 0.220 195 A C 2.709 180.300 177.584 0.010 0.000 1.164 195 A CA 2.088 54.177 52.037 0.086 0.000 0.643 195 A CB -0.632 18.448 19.000 0.133 0.000 0.806 195 A HN 0.850 nan 8.150 nan 0.000 0.451 196 A N -0.751 122.123 122.820 0.091 0.000 2.125 196 A HA 0.003 4.324 4.320 0.001 0.000 0.219 196 A C 2.218 179.734 177.584 -0.113 0.000 1.156 196 A CA 1.657 53.661 52.037 -0.055 0.000 0.671 196 A CB -0.572 18.517 19.000 0.149 0.000 0.794 196 A HN 0.416 nan 8.150 nan 0.000 0.459 197 S N 0.063 115.744 115.700 -0.031 0.000 2.489 197 S HA 0.003 4.474 4.470 0.001 0.000 0.228 197 S C 0.681 175.229 174.600 -0.087 0.000 0.995 197 S CA 0.105 58.282 58.200 -0.037 0.000 0.934 197 S CB -0.088 63.119 63.200 0.011 0.000 0.771 197 S HN 0.576 nan 8.310 nan 0.000 0.522 198 E N 0.612 120.745 120.200 -0.113 0.000 2.398 198 E HA 0.121 4.472 4.350 0.001 0.000 0.263 198 E C 1.425 177.931 176.600 -0.156 0.000 1.046 198 E CA 0.079 56.407 56.400 -0.120 0.000 0.908 198 E CB 0.581 30.209 29.700 -0.120 0.000 0.963 198 E HN 0.285 nan 8.360 nan 0.000 0.431 199 G N 2.736 111.465 108.800 -0.118 0.000 2.469 199 G HA2 -0.285 3.676 3.960 0.001 0.000 0.220 199 G HA3 -0.285 3.676 3.960 0.001 0.000 0.220 199 G C 0.941 175.758 174.900 -0.137 0.000 1.136 199 G CA 0.577 45.616 45.100 -0.101 0.000 0.759 199 G HN 0.413 nan 8.290 nan 0.000 0.562 200 D N 0.711 121.000 120.400 -0.185 0.000 2.263 200 D HA 0.013 4.653 4.640 0.001 0.000 0.208 200 D C 2.696 178.767 176.300 -0.383 0.000 0.971 200 D CA 0.987 54.836 54.000 -0.251 0.000 0.867 200 D CB -0.247 40.422 40.800 -0.217 0.000 0.929 200 D HN 0.337 nan 8.370 nan 0.000 0.492 201 A N -0.001 122.532 122.820 -0.478 0.000 1.898 201 A HA -0.208 4.113 4.320 0.001 0.000 0.216 201 A C 2.036 179.054 177.584 -0.943 0.000 1.181 201 A CA 1.714 53.235 52.037 -0.860 0.000 0.620 201 A CB -0.772 17.679 19.000 -0.915 0.000 0.819 201 A HN 0.313 nan 8.150 nan 0.000 0.442 202 H N 0.106 118.805 119.070 -0.619 0.000 2.387 202 H HA 0.066 4.622 4.556 0.001 0.000 0.299 202 H C 2.127 177.292 175.328 -0.272 0.000 1.090 202 H CA 1.724 57.544 56.048 -0.380 0.000 1.332 202 H CB -0.265 29.423 29.762 -0.124 0.000 1.386 202 H HN 0.379 nan 8.280 nan 0.000 0.516 203 A N 0.024 122.677 122.820 -0.279 0.000 1.865 203 A HA -0.105 4.216 4.320 0.001 0.000 0.217 203 A C 2.724 180.081 177.584 -0.378 0.000 1.191 203 A CA 1.766 53.594 52.037 -0.348 0.000 0.623 203 A CB -1.485 17.267 19.000 -0.413 0.000 0.826 203 A HN 0.606 nan 8.150 nan 0.000 0.444 204 G N -1.447 107.121 108.800 -0.387 0.000 2.404 204 G HA2 -0.100 3.861 3.960 0.001 0.000 0.215 204 G HA3 -0.100 3.861 3.960 0.001 0.000 0.215 204 G C 1.346 176.243 174.900 -0.004 0.000 1.174 204 G CA 1.021 46.013 45.100 -0.181 0.000 0.780 204 G HN 0.338 nan 8.290 nan 0.000 0.537 205 F N 1.451 121.005 119.950 -0.659 0.000 2.126 205 F HA -0.056 4.471 4.527 0.001 0.000 0.299 205 F C 2.474 178.019 175.800 -0.425 0.000 1.096 205 F CA 0.987 58.471 58.000 -0.860 0.000 1.255 205 F CB -0.987 37.095 39.000 -1.530 0.000 0.997 205 F HN 0.166 nan 8.300 nan 0.000 0.479 206 N N -0.081 118.535 118.700 -0.140 0.000 2.135 206 N HA -0.171 4.569 4.740 0.001 0.000 0.186 206 N C 1.805 177.437 175.510 0.202 0.000 1.027 206 N CA 1.152 54.270 53.050 0.112 0.000 0.849 206 N CB -0.529 38.014 38.487 0.093 0.000 1.002 206 N HN 0.013 nan 8.380 nan 0.000 0.425 207 F N 1.112 121.033 119.950 -0.048 0.000 2.134 207 F HA 0.023 4.550 4.527 0.001 0.000 0.299 207 F C 2.396 178.216 175.800 0.032 0.000 1.097 207 F CA 0.961 58.948 58.000 -0.021 0.000 1.264 207 F CB -1.108 37.869 39.000 -0.040 0.000 1.001 207 F HN 0.094 nan 8.300 nan 0.000 0.479 208 A N -0.221 122.780 122.820 0.302 0.000 1.933 208 A HA -0.059 4.261 4.320 0.001 0.000 0.218 208 A C 2.438 180.108 177.584 0.143 0.000 1.175 208 A CA 1.853 54.028 52.037 0.231 0.000 0.628 208 A CB -1.208 17.993 19.000 0.335 0.000 0.814 208 A HN 0.309 nan 8.150 nan 0.000 0.444 209 A N -0.337 122.559 122.820 0.127 0.000 1.840 209 A HA -0.060 4.261 4.320 0.001 0.000 0.214 209 A C 2.490 180.100 177.584 0.044 0.000 1.198 209 A CA 2.487 54.566 52.037 0.071 0.000 0.608 209 A CB -1.435 17.616 19.000 0.085 0.000 0.839 209 A HN 0.790 nan 8.150 nan 0.000 0.443 210 T N -1.736 112.833 114.554 0.025 0.000 2.867 210 T HA 0.012 4.362 4.350 0.001 0.000 0.268 210 T C 1.467 176.157 174.700 -0.016 0.000 1.057 210 T CA 1.512 63.597 62.100 -0.025 0.000 1.136 210 T CB -0.374 68.435 68.868 -0.099 0.000 0.874 210 T HN 0.246 nan 8.240 nan 0.000 0.466 211 L N 0.377 121.611 121.223 0.018 0.000 2.607 211 L HA 0.333 4.674 4.340 0.001 0.000 0.228 211 L C 0.133 177.111 176.870 0.180 0.000 1.123 211 L CA -0.101 54.791 54.840 0.087 0.000 0.890 211 L CB -0.536 41.549 42.059 0.044 0.000 1.103 211 L HN 0.306 nan 8.230 nan 0.000 0.468 212 E N 0.140 120.403 120.200 0.105 0.000 2.302 212 E HA -0.204 4.147 4.350 0.001 0.000 0.186 212 E C -0.678 175.969 176.600 0.078 0.000 1.444 212 E CA -0.091 56.353 56.400 0.073 0.000 0.671 212 E CB -1.432 28.298 29.700 0.049 0.000 1.122 212 E HN 0.360 nan 8.360 nan 0.000 0.366 213 C N 2.040 121.388 119.300 0.079 0.000 2.355 213 C HA 0.426 4.886 4.460 0.001 0.000 0.332 213 C C -1.742 173.249 174.990 0.002 0.000 1.255 213 C CA -1.506 57.546 59.018 0.057 0.000 1.792 213 C CB 0.892 28.686 27.740 0.090 0.000 2.300 213 C HN 0.327 nan 8.230 nan 0.000 0.515 214 P HA 0.308 nan 4.420 nan 0.000 0.238 214 P C -0.655 176.606 177.300 -0.064 0.000 1.794 214 P CA 0.575 63.664 63.100 -0.018 0.000 1.088 214 P CB 0.077 31.762 31.700 -0.026 0.000 1.923 215 I N 2.727 123.228 120.570 -0.115 0.000 2.647 215 I HA 0.426 4.597 4.170 0.001 0.000 0.295 215 I C -0.956 174.986 176.117 -0.292 0.000 1.078 215 I CA -1.766 59.374 61.300 -0.266 0.000 1.048 215 I CB 2.251 39.969 38.000 -0.469 0.000 1.239 215 I HN -0.049 nan 8.210 nan 0.000 0.421 216 I N 7.272 127.685 120.570 -0.261 0.000 2.312 216 I HA 0.271 4.442 4.170 0.001 0.000 0.290 216 I C -0.998 174.984 176.117 -0.224 0.000 1.008 216 I CA -0.442 60.756 61.300 -0.169 0.000 1.226 216 I CB 0.827 38.782 38.000 -0.075 0.000 1.371 216 I HN 0.348 nan 8.210 nan 0.000 0.468 217 F N 6.525 126.499 119.950 0.039 0.000 2.424 217 F HA 0.274 4.802 4.527 0.001 0.000 0.356 217 F C -0.116 175.704 175.800 0.033 0.000 1.110 217 F CA -0.325 57.768 58.000 0.155 0.000 1.161 217 F CB 0.428 39.498 39.000 0.116 0.000 1.115 217 F HN 0.269 nan 8.300 nan 0.000 0.507 218 F N 4.761 124.669 119.950 -0.070 0.000 2.382 218 F HA 0.434 4.961 4.527 0.001 0.000 0.361 218 F C -0.581 174.860 175.800 -0.598 0.000 1.109 218 F CA -1.252 56.556 58.000 -0.319 0.000 1.031 218 F CB 0.612 39.301 39.000 -0.519 0.000 1.234 218 F HN 0.493 nan 8.300 nan 0.000 0.445 219 C N 7.394 126.292 119.300 -0.670 0.000 2.295 219 C HA 0.619 5.079 4.460 0.001 0.000 0.331 219 C C -0.027 174.777 174.990 -0.310 0.000 1.280 219 C CA -0.697 57.861 59.018 -0.766 0.000 1.746 219 C CB -0.040 27.399 27.740 -0.502 0.000 2.328 219 C HN 0.879 nan 8.230 nan 0.000 0.521 220 R N 4.529 124.964 120.500 -0.109 0.000 2.205 220 R HA 0.253 4.593 4.340 0.001 0.000 0.342 220 R C -0.286 176.017 176.300 0.006 0.000 1.058 220 R CA -0.097 56.022 56.100 0.032 0.000 0.904 220 R CB 0.265 30.646 30.300 0.136 0.000 1.089 220 R HN 0.640 nan 8.270 nan 0.000 0.471 221 N N 3.140 121.834 118.700 -0.011 0.000 2.589 221 N HA 0.008 4.749 4.740 0.001 0.000 0.232 221 N C -0.489 175.022 175.510 0.002 0.000 1.015 221 N CA -0.368 52.694 53.050 0.020 0.000 0.931 221 N CB 0.723 39.225 38.487 0.026 0.000 1.150 221 N HN 0.547 nan 8.380 nan 0.000 0.512 222 N N 2.562 121.259 118.700 -0.005 0.000 2.238 222 N HA 0.172 4.913 4.740 0.001 0.000 0.222 222 N C 1.005 176.440 175.510 -0.125 0.000 1.133 222 N CA 0.169 53.171 53.050 -0.079 0.000 0.854 222 N CB 0.128 38.577 38.487 -0.063 0.000 1.041 222 N HN 0.547 nan 8.380 nan 0.000 0.510 223 G N -1.080 107.663 108.800 -0.095 0.000 2.234 223 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 223 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 223 G C -0.566 174.025 174.900 -0.515 0.000 0.987 223 G CA 0.556 45.505 45.100 -0.252 0.000 0.625 223 G HN 0.425 nan 8.290 nan 0.000 0.532 224 Y N -0.337 119.922 120.300 -0.068 0.000 2.544 224 Y HA 0.650 5.200 4.550 0.001 0.000 0.342 224 Y C 0.037 175.922 175.900 -0.025 0.000 1.062 224 Y CA -0.447 57.620 58.100 -0.056 0.000 1.023 224 Y CB 2.238 40.673 38.460 -0.042 0.000 1.308 224 Y HN 0.636 nan 8.280 nan 0.000 0.457 225 A N 4.214 127.101 122.820 0.112 0.000 2.360 225 A HA 0.749 5.070 4.320 0.001 0.000 0.309 225 A C 0.334 177.867 177.584 -0.084 0.000 1.311 225 A CA -0.391 51.677 52.037 0.052 0.000 0.805 225 A CB -0.467 18.551 19.000 0.030 0.000 1.144 225 A HN 0.872 nan 8.150 nan 0.000 0.486 226 I N 0.600 121.070 120.570 -0.167 0.000 4.906 226 I HA -0.470 3.700 4.170 0.001 0.000 0.038 226 I C 2.186 177.989 176.117 -0.523 0.000 0.635 226 I CA 2.106 63.194 61.300 -0.355 0.000 0.215 226 I CB -1.219 36.498 38.000 -0.471 0.000 0.324 226 I HN 0.795 nan 8.210 nan 0.000 0.150 227 S N -0.333 114.930 115.700 -0.727 0.000 2.548 227 S HA 0.103 4.574 4.470 0.001 0.000 0.215 227 S C 0.599 174.939 174.600 -0.433 0.000 0.976 227 S CA 0.512 57.960 58.200 -1.252 0.000 0.908 227 S CB -0.142 62.569 63.200 -0.815 0.000 0.781 227 S HN 0.549 nan 8.310 nan 0.000 0.519 228 T N 6.026 120.464 114.554 -0.193 0.000 2.729 228 T HA 0.393 4.744 4.350 0.001 0.000 0.296 228 T C -2.547 172.135 174.700 -0.030 0.000 0.928 228 T CA -1.219 60.834 62.100 -0.079 0.000 1.045 228 T CB 1.214 70.027 68.868 -0.092 0.000 0.902 228 T HN 0.326 nan 8.240 nan 0.000 0.500 229 P HA 0.143 nan 4.420 nan 0.000 0.276 229 P C 1.155 178.268 177.300 -0.312 0.000 1.244 229 P CA -0.410 62.503 63.100 -0.312 0.000 0.801 229 P CB 0.573 32.154 31.700 -0.198 0.000 1.006 230 T N -2.646 111.666 114.554 -0.404 0.000 2.929 230 T HA -0.147 4.203 4.350 0.001 0.000 0.271 230 T C 1.731 176.052 174.700 -0.633 0.000 1.085 230 T CA 1.561 63.328 62.100 -0.556 0.000 1.125 230 T CB -1.306 67.250 68.868 -0.519 0.000 0.874 230 T HN 0.506 nan 8.240 nan 0.000 0.494 231 S N 1.884 117.366 115.700 -0.363 0.000 2.442 231 S HA -0.112 4.358 4.470 0.001 0.000 0.236 231 S C 1.691 176.163 174.600 -0.214 0.000 1.007 231 S CA 0.967 59.015 58.200 -0.253 0.000 0.965 231 S CB -0.434 62.683 63.200 -0.139 0.000 0.773 231 S HN 0.731 nan 8.310 nan 0.000 0.504 232 E N -0.219 119.855 120.200 -0.210 0.000 2.481 232 E HA 0.142 4.492 4.350 0.001 0.000 0.198 232 E C 1.712 178.220 176.600 -0.153 0.000 1.027 232 E CA 0.054 56.367 56.400 -0.145 0.000 0.900 232 E CB 0.109 29.748 29.700 -0.101 0.000 0.993 232 E HN 0.447 nan 8.360 nan 0.000 0.482 233 Q N -0.013 119.632 119.800 -0.259 0.000 2.349 233 Q HA 0.029 4.370 4.340 0.001 0.000 0.209 233 Q C -0.506 175.467 176.000 -0.046 0.000 0.920 233 Q CA 0.733 56.434 55.803 -0.170 0.000 0.901 233 Q CB 0.448 29.069 28.738 -0.196 0.000 1.021 233 Q HN 0.257 nan 8.270 nan 0.000 0.519 234 Y N -4.842 115.445 120.300 -0.022 0.000 2.713 234 Y HA 0.639 5.189 4.550 0.001 0.000 0.335 234 Y C -0.241 175.650 175.900 -0.015 0.000 1.222 234 Y CA -1.181 56.909 58.100 -0.016 0.000 1.061 234 Y CB 0.466 38.924 38.460 -0.004 0.000 1.314 234 Y HN -0.371 nan 8.280 nan 0.000 0.453 235 R N 0.365 121.027 120.500 0.271 0.000 2.541 235 R HA 0.330 4.670 4.340 0.001 0.000 0.332 235 R C 0.376 176.782 176.300 0.176 0.000 0.951 235 R CA 0.243 56.442 56.100 0.166 0.000 1.136 235 R CB 1.271 31.609 30.300 0.062 0.000 1.449 235 R HN 1.006 nan 8.270 nan 0.000 0.531 236 G N 0.446 109.364 108.800 0.196 0.000 2.535 236 G HA2 0.002 3.962 3.960 0.001 0.000 0.282 236 G HA3 0.002 3.962 3.960 0.001 0.000 0.282 236 G C -0.573 174.374 174.900 0.080 0.000 1.350 236 G CA -0.234 44.916 45.100 0.083 0.000 1.039 236 G HN -0.005 nan 8.290 nan 0.000 0.509 237 D N -0.173 120.230 120.400 0.006 0.000 2.551 237 D HA 0.425 5.066 4.640 0.001 0.000 0.223 237 D C 1.308 177.546 176.300 -0.103 0.000 1.144 237 D CA 1.086 55.088 54.000 0.002 0.000 1.025 237 D CB -0.674 40.129 40.800 0.006 0.000 1.085 237 D HN 0.845 nan 8.370 nan 0.000 0.506 238 G N 2.253 110.906 108.800 -0.246 0.000 2.591 238 G HA2 -0.343 3.618 3.960 0.001 0.000 0.278 238 G HA3 -0.343 3.618 3.960 0.001 0.000 0.278 238 G C 0.825 175.399 174.900 -0.544 0.000 1.293 238 G CA 0.139 44.887 45.100 -0.586 0.000 0.930 238 G HN 0.403 nan 8.290 nan 0.000 0.562 239 I N 1.272 121.648 120.570 -0.323 0.000 2.585 239 I HA 0.207 4.377 4.170 0.001 0.000 0.254 239 I C 3.176 179.281 176.117 -0.021 0.000 1.129 239 I CA 2.010 63.241 61.300 -0.114 0.000 1.455 239 I CB -1.022 36.995 38.000 0.029 0.000 1.111 239 I HN 0.800 nan 8.210 nan 0.000 0.433 240 A N 0.632 123.420 122.820 -0.053 0.000 1.948 240 A HA -0.193 4.127 4.320 0.001 0.000 0.220 240 A C 2.459 180.031 177.584 -0.020 0.000 1.177 240 A CA 1.985 54.000 52.037 -0.037 0.000 0.636 240 A CB -1.031 17.942 19.000 -0.045 0.000 0.815 240 A HN 0.381 nan 8.150 nan 0.000 0.449 241 A N -0.495 122.307 122.820 -0.030 0.000 2.121 241 A HA -0.102 4.219 4.320 0.001 0.000 0.218 241 A C 2.135 179.726 177.584 0.010 0.000 1.154 241 A CA 1.218 53.245 52.037 -0.016 0.000 0.679 241 A CB -0.417 18.568 19.000 -0.025 0.000 0.795 241 A HN 0.599 nan 8.150 nan 0.000 0.458 242 R N -0.767 119.766 120.500 0.054 0.000 2.115 242 R HA -0.043 4.297 4.340 0.001 0.000 0.226 242 R C 2.369 178.806 176.300 0.229 0.000 1.100 242 R CA 0.865 57.059 56.100 0.157 0.000 0.980 242 R CB -0.500 29.979 30.300 0.298 0.000 0.875 242 R HN 0.496 nan 8.270 nan 0.000 0.445 243 G N 2.357 111.237 108.800 0.134 0.000 2.459 243 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 243 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 243 G C -0.912 174.038 174.900 0.083 0.000 1.183 243 G CA 0.520 45.663 45.100 0.071 0.000 0.776 243 G HN 0.245 nan 8.290 nan 0.000 0.552 244 P HA -0.047 nan 4.420 nan 0.000 0.218 244 P C 2.040 179.327 177.300 -0.021 0.000 1.148 244 P CA 1.626 64.718 63.100 -0.014 0.000 0.822 244 P CB -0.396 31.288 31.700 -0.027 0.000 0.784 245 G N -1.821 106.948 108.800 -0.051 0.000 2.470 245 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 245 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 245 G C 0.748 175.504 174.900 -0.240 0.000 1.121 245 G CA 0.494 45.494 45.100 -0.166 0.000 0.766 245 G HN 0.293 nan 8.290 nan 0.000 0.553 246 Y N -0.149 120.156 120.300 0.009 0.000 2.457 246 Y HA 0.354 4.904 4.550 0.001 0.000 0.263 246 Y C 2.003 177.886 175.900 -0.028 0.000 1.164 246 Y CA -0.134 57.970 58.100 0.006 0.000 1.274 246 Y CB 0.407 38.887 38.460 0.033 0.000 1.097 246 Y HN 0.236 nan 8.280 nan 0.000 0.523 247 G N 0.979 109.818 108.800 0.065 0.000 2.137 247 G HA2 -0.289 3.671 3.960 0.001 0.000 0.237 247 G HA3 -0.289 3.671 3.960 0.001 0.000 0.237 247 G C -0.094 174.781 174.900 -0.042 0.000 1.002 247 G CA -0.022 45.079 45.100 0.003 0.000 0.702 247 G HN 0.316 nan 8.290 nan 0.000 0.515 248 I N 1.643 122.189 120.570 -0.041 0.000 2.336 248 I HA 0.352 4.523 4.170 0.001 0.000 0.292 248 I C 0.993 176.985 176.117 -0.208 0.000 0.991 248 I CA -1.060 60.153 61.300 -0.145 0.000 1.227 248 I CB 1.157 39.072 38.000 -0.141 0.000 1.366 248 I HN -0.037 nan 8.210 nan 0.000 0.466 249 M N 4.853 124.222 119.600 -0.384 0.000 2.269 249 M HA 0.139 4.619 4.480 0.001 0.000 0.350 249 M C -0.092 176.089 176.300 -0.197 0.000 1.429 249 M CA 0.796 55.883 55.300 -0.354 0.000 1.063 249 M CB -0.127 32.056 32.600 -0.695 0.000 1.841 249 M HN 0.510 nan 8.290 nan 0.000 0.455 250 S N 3.819 119.471 115.700 -0.080 0.000 2.570 250 S HA 0.853 5.323 4.470 0.001 0.000 0.286 250 S C -0.708 173.882 174.600 -0.018 0.000 1.099 250 S CA -0.783 57.391 58.200 -0.044 0.000 0.913 250 S CB 2.836 66.001 63.200 -0.058 0.000 1.085 250 S HN 0.735 nan 8.310 nan 0.000 0.480 251 I N 1.077 121.631 120.570 -0.026 0.000 3.004 251 I HA 0.558 4.729 4.170 0.001 0.000 0.305 251 I C -1.378 174.712 176.117 -0.044 0.000 1.312 251 I CA -0.761 60.520 61.300 -0.030 0.000 0.992 251 I CB 2.036 40.016 38.000 -0.033 0.000 1.282 251 I HN 0.621 nan 8.210 nan 0.000 0.449 252 R N 5.350 125.842 120.500 -0.014 0.000 2.599 252 R HA 0.808 5.148 4.340 0.001 0.000 0.295 252 R C -1.755 174.577 176.300 0.054 0.000 0.963 252 R CA -0.527 55.566 56.100 -0.011 0.000 0.883 252 R CB 1.957 32.259 30.300 0.004 0.000 1.171 252 R HN 0.485 nan 8.270 nan 0.000 0.450 253 V N -0.118 119.816 119.914 0.033 0.000 3.040 253 V HA 0.441 4.561 4.120 0.001 0.000 0.312 253 V C -0.829 175.301 176.094 0.061 0.000 1.115 253 V CA -1.083 61.278 62.300 0.102 0.000 0.998 253 V CB 1.922 33.822 31.823 0.128 0.000 1.042 253 V HN 0.796 nan 8.190 nan 0.000 0.433 254 D N 2.243 122.679 120.400 0.060 0.000 2.344 254 D HA 0.304 4.944 4.640 0.001 0.000 0.253 254 D C 1.284 177.619 176.300 0.059 0.000 1.255 254 D CA 0.823 54.860 54.000 0.062 0.000 0.894 254 D CB 1.201 42.027 40.800 0.044 0.000 1.067 254 D HN 0.917 nan 8.370 nan 0.000 0.492 255 G N 3.742 112.581 108.800 0.065 0.000 2.559 255 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 255 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 255 G C 1.152 176.088 174.900 0.059 0.000 1.126 255 G CA -0.053 45.088 45.100 0.069 0.000 0.778 255 G HN 0.427 nan 8.290 nan 0.000 0.543 256 N N 0.662 119.406 118.700 0.073 0.000 2.322 256 N HA 0.070 4.810 4.740 0.001 0.000 0.194 256 N C -0.485 175.046 175.510 0.034 0.000 1.126 256 N CA 0.120 53.209 53.050 0.064 0.000 0.845 256 N CB 0.554 39.123 38.487 0.135 0.000 0.976 256 N HN 0.176 nan 8.380 nan 0.000 0.475 257 D N 0.658 121.065 120.400 0.012 0.000 2.464 257 D HA 0.062 4.702 4.640 0.001 0.000 0.243 257 D C 1.424 177.679 176.300 -0.075 0.000 1.104 257 D CA -0.470 53.508 54.000 -0.037 0.000 0.883 257 D CB 1.188 41.972 40.800 -0.026 0.000 1.050 257 D HN -0.089 nan 8.370 nan 0.000 0.524 258 V N 2.125 121.919 119.914 -0.200 0.000 2.469 258 V HA -0.173 3.948 4.120 0.001 0.000 0.251 258 V C 1.739 177.748 176.094 -0.142 0.000 1.064 258 V CA 1.165 63.331 62.300 -0.223 0.000 1.066 258 V CB -1.051 30.550 31.823 -0.371 0.000 0.667 258 V HN 0.292 nan 8.190 nan 0.000 0.461 259 F N 1.701 121.627 119.950 -0.040 0.000 2.234 259 F HA 0.320 4.847 4.527 0.001 0.000 0.296 259 F C 2.709 178.538 175.800 0.048 0.000 1.089 259 F CA 0.764 58.746 58.000 -0.029 0.000 1.343 259 F CB -1.323 37.582 39.000 -0.158 0.000 1.040 259 F HN 0.229 nan 8.300 nan 0.000 0.498 260 A N 0.042 122.929 122.820 0.111 0.000 1.902 260 A HA -0.103 4.217 4.320 0.001 0.000 0.217 260 A C 2.410 180.126 177.584 0.219 0.000 1.181 260 A CA 1.866 53.906 52.037 0.006 0.000 0.623 260 A CB -1.206 17.645 19.000 -0.248 0.000 0.818 260 A HN 0.158 nan 8.150 nan 0.000 0.443 261 V N -1.340 118.681 119.914 0.179 0.000 2.295 261 V HA -0.296 3.824 4.120 0.001 0.000 0.246 261 V C 2.350 178.582 176.094 0.231 0.000 1.049 261 V CA 2.210 64.643 62.300 0.221 0.000 1.024 261 V CB -1.048 30.898 31.823 0.204 0.000 0.648 261 V HN 0.719 nan 8.190 nan 0.000 0.447 262 Y N 1.827 122.196 120.300 0.114 0.000 2.097 262 Y HA -0.265 4.285 4.550 0.001 0.000 0.282 262 Y C 2.548 178.516 175.900 0.114 0.000 1.152 262 Y CA 2.212 60.370 58.100 0.097 0.000 1.136 262 Y CB -0.406 38.126 38.460 0.120 0.000 0.975 262 Y HN 0.282 nan 8.280 nan 0.000 0.498 263 N N 0.452 119.309 118.700 0.262 0.000 2.069 263 N HA -0.196 4.545 4.740 0.001 0.000 0.191 263 N C 1.941 177.469 175.510 0.029 0.000 1.031 263 N CA 1.703 54.852 53.050 0.166 0.000 0.852 263 N CB -0.863 37.838 38.487 0.357 0.000 1.018 263 N HN 0.550 nan 8.380 nan 0.000 0.423 264 A N -0.050 122.834 122.820 0.106 0.000 1.929 264 A HA -0.061 4.259 4.320 0.001 0.000 0.216 264 A C 2.320 179.866 177.584 -0.064 0.000 1.176 264 A CA 1.770 53.812 52.037 0.008 0.000 0.628 264 A CB -0.909 18.136 19.000 0.074 0.000 0.816 264 A HN 0.304 nan 8.150 nan 0.000 0.444 265 T N -0.294 114.235 114.554 -0.042 0.000 2.821 265 T HA -0.103 4.247 4.350 0.001 0.000 0.267 265 T C 2.030 176.602 174.700 -0.213 0.000 1.046 265 T CA 1.747 63.800 62.100 -0.079 0.000 1.139 265 T CB -0.132 68.727 68.868 -0.016 0.000 0.871 265 T HN 0.498 nan 8.240 nan 0.000 0.454 266 K N 1.426 121.629 120.400 -0.329 0.000 2.026 266 K HA -0.098 4.223 4.320 0.001 0.000 0.208 266 K C 2.228 178.675 176.600 -0.256 0.000 1.048 266 K CA 1.466 57.536 56.287 -0.362 0.000 0.929 266 K CB -0.229 31.957 32.500 -0.523 0.000 0.713 266 K HN 0.202 nan 8.250 nan 0.000 0.439 267 E N -0.014 120.044 120.200 -0.237 0.000 2.046 267 E HA -0.027 4.323 4.350 0.001 0.000 0.190 267 E C 1.718 178.063 176.600 -0.426 0.000 0.982 267 E CA 1.465 57.714 56.400 -0.253 0.000 0.800 267 E CB -0.471 29.112 29.700 -0.195 0.000 0.756 267 E HN 0.318 nan 8.360 nan 0.000 0.449 268 A N 1.400 123.935 122.820 -0.476 0.000 1.917 268 A HA -0.257 4.063 4.320 0.001 0.000 0.219 268 A C 2.321 179.532 177.584 -0.622 0.000 1.182 268 A CA 1.922 53.491 52.037 -0.779 0.000 0.633 268 A CB -0.682 18.099 19.000 -0.365 0.000 0.819 268 A HN 0.202 nan 8.150 nan 0.000 0.448 269 R N -0.410 119.881 120.500 -0.348 0.000 2.066 269 R HA -0.102 4.239 4.340 0.001 0.000 0.232 269 R C 2.446 178.612 176.300 -0.224 0.000 1.131 269 R CA 1.573 57.532 56.100 -0.234 0.000 0.955 269 R CB -0.455 29.744 30.300 -0.169 0.000 0.851 269 R HN 0.619 nan 8.270 nan 0.000 0.432 270 R N 0.402 120.763 120.500 -0.231 0.000 2.091 270 R HA -0.121 4.219 4.340 0.001 0.000 0.238 270 R C 2.259 178.454 176.300 -0.175 0.000 1.136 270 R CA 1.705 57.703 56.100 -0.170 0.000 0.959 270 R CB -0.064 30.147 30.300 -0.148 0.000 0.856 270 R HN 0.200 nan 8.270 nan 0.000 0.437 271 R N -0.568 119.754 120.500 -0.297 0.000 2.127 271 R HA 0.058 4.398 4.340 0.001 0.000 0.217 271 R C 2.303 178.572 176.300 -0.052 0.000 1.074 271 R CA 0.883 56.862 56.100 -0.202 0.000 0.991 271 R CB -0.121 29.995 30.300 -0.307 0.000 0.895 271 R HN 0.231 nan 8.270 nan 0.000 0.450 272 A N 0.666 123.385 122.820 -0.168 0.000 1.902 272 A HA -0.116 4.205 4.320 0.001 0.000 0.217 272 A C 2.207 179.807 177.584 0.026 0.000 1.181 272 A CA 1.300 53.390 52.037 0.088 0.000 0.623 272 A CB -0.543 18.480 19.000 0.039 0.000 0.818 272 A HN 0.186 nan 8.150 nan 0.000 0.443 273 V N -0.723 119.168 119.914 -0.039 0.000 2.719 273 V HA 0.013 4.133 4.120 0.001 0.000 0.252 273 V C 2.618 178.699 176.094 -0.022 0.000 1.065 273 V CA 1.841 64.120 62.300 -0.035 0.000 1.086 273 V CB -0.244 31.549 31.823 -0.050 0.000 0.700 273 V HN 0.571 nan 8.190 nan 0.000 0.467 274 A N -0.746 122.063 122.820 -0.019 0.000 1.975 274 A HA -0.024 4.296 4.320 0.001 0.000 0.215 274 A C 1.936 179.526 177.584 0.010 0.000 1.170 274 A CA 1.303 53.335 52.037 -0.009 0.000 0.656 274 A CB -0.154 18.838 19.000 -0.013 0.000 0.821 274 A HN 0.640 nan 8.150 nan 0.000 0.449 275 E N -0.979 119.244 120.200 0.038 0.000 2.489 275 E HA 0.107 4.457 4.350 0.001 0.000 0.204 275 E C -0.645 175.980 176.600 0.042 0.000 1.006 275 E CA -0.205 56.225 56.400 0.051 0.000 0.936 275 E CB 0.069 29.827 29.700 0.095 0.000 1.002 275 E HN 0.651 nan 8.360 nan 0.000 0.488 276 N N 2.566 121.288 118.700 0.036 0.000 2.688 276 N HA -0.229 4.512 4.740 0.001 0.000 0.258 276 N C -0.961 174.570 175.510 0.035 0.000 1.016 276 N CA 0.664 53.727 53.050 0.021 0.000 0.747 276 N CB -0.780 37.702 38.487 -0.009 0.000 0.895 276 N HN 0.349 nan 8.380 nan 0.000 0.543 277 Q N -1.369 118.474 119.800 0.072 0.000 2.379 277 Q HA 0.636 4.977 4.340 0.001 0.000 0.278 277 Q C -3.264 172.764 176.000 0.047 0.000 1.068 277 Q CA -2.034 53.784 55.803 0.025 0.000 0.816 277 Q CB 3.145 31.859 28.738 -0.040 0.000 1.387 277 Q HN -0.117 nan 8.270 nan 0.000 0.413 278 P HA 0.263 nan 4.420 nan 0.000 0.274 278 P C -1.249 175.937 177.300 -0.191 0.000 1.231 278 P CA -0.084 62.986 63.100 -0.051 0.000 0.790 278 P CB 0.465 32.170 31.700 0.007 0.000 0.951 279 F N 0.742 120.644 119.950 -0.079 0.000 2.565 279 F HA 0.434 4.961 4.527 0.001 0.000 0.313 279 F C -0.121 175.664 175.800 -0.024 0.000 1.091 279 F CA -0.935 57.031 58.000 -0.057 0.000 0.915 279 F CB 1.914 40.868 39.000 -0.076 0.000 1.208 279 F HN 0.070 nan 8.300 nan 0.000 0.453 280 L N 4.746 126.017 121.223 0.080 0.000 2.333 280 L HA 0.716 5.056 4.340 0.001 0.000 0.280 280 L C -1.335 175.514 176.870 -0.034 0.000 1.004 280 L CA -0.344 54.508 54.840 0.019 0.000 0.820 280 L CB 1.052 43.024 42.059 -0.145 0.000 1.247 280 L HN 0.497 nan 8.230 nan 0.000 0.416 281 I N 4.487 124.980 120.570 -0.128 0.000 2.389 281 I HA 0.386 4.557 4.170 0.001 0.000 0.288 281 I C -0.472 175.366 176.117 -0.465 0.000 0.999 281 I CA -0.455 60.670 61.300 -0.292 0.000 1.129 281 I CB 1.856 39.605 38.000 -0.420 0.000 1.288 281 I HN 0.640 nan 8.210 nan 0.000 0.444 282 E N 5.986 125.994 120.200 -0.320 0.000 2.113 282 E HA 0.621 4.972 4.350 0.001 0.000 0.273 282 E C -0.945 175.480 176.600 -0.292 0.000 0.924 282 E CA -0.701 55.520 56.400 -0.299 0.000 0.764 282 E CB 1.368 30.979 29.700 -0.148 0.000 1.104 282 E HN 0.705 nan 8.360 nan 0.000 0.406 283 A N 6.353 128.955 122.820 -0.364 0.000 2.249 283 A HA 0.405 4.725 4.320 0.001 0.000 0.314 283 A C -0.250 177.294 177.584 -0.066 0.000 1.290 283 A CA -0.757 51.160 52.037 -0.199 0.000 0.893 283 A CB 0.437 19.347 19.000 -0.149 0.000 1.165 283 A HN 0.630 nan 8.150 nan 0.000 0.530 284 M N 2.486 122.076 119.600 -0.018 0.000 2.162 284 M HA 0.381 4.862 4.480 0.001 0.000 0.356 284 M C 0.478 176.784 176.300 0.010 0.000 1.303 284 M CA 0.492 55.799 55.300 0.012 0.000 1.116 284 M CB 0.058 32.691 32.600 0.054 0.000 1.632 284 M HN 0.770 nan 8.290 nan 0.000 0.469 285 T N 1.945 116.473 114.554 -0.042 0.000 2.598 285 T HA 0.648 4.998 4.350 0.001 0.000 0.289 285 T C -2.152 172.398 174.700 -0.250 0.000 1.056 285 T CA -0.385 61.656 62.100 -0.098 0.000 1.088 285 T CB 1.499 70.350 68.868 -0.029 0.000 1.519 285 T HN 0.568 nan 8.240 nan 0.000 0.488 286 Y N 1.075 121.107 120.300 -0.447 0.000 2.401 286 Y HA 0.564 5.115 4.550 0.001 0.000 0.330 286 Y C -0.321 175.458 175.900 -0.201 0.000 1.071 286 Y CA -0.864 56.916 58.100 -0.534 0.000 1.049 286 Y CB 1.338 38.997 38.460 -1.335 0.000 1.239 286 Y HN 0.548 nan 8.280 nan 0.000 0.437 287 R N 6.861 127.041 120.500 -0.532 0.000 2.357 287 R HA 0.216 4.556 4.340 0.001 0.000 0.330 287 R C 0.411 176.606 176.300 -0.174 0.000 1.102 287 R CA 0.399 56.352 56.100 -0.244 0.000 0.974 287 R CB -0.046 30.160 30.300 -0.157 0.000 1.002 287 R HN 0.995 nan 8.270 nan 0.000 0.463 288 I N 2.357 123.004 120.570 0.127 0.000 2.286 288 I HA -0.088 4.082 4.170 0.001 0.000 0.245 288 I C 1.591 177.783 176.117 0.124 0.000 1.104 288 I CA 0.919 62.382 61.300 0.271 0.000 1.397 288 I CB -0.207 37.974 38.000 0.302 0.000 1.072 288 I HN 0.608 nan 8.210 nan 0.000 0.417 289 G N -0.330 108.540 108.800 0.118 0.000 2.621 289 G HA2 0.156 4.117 3.960 0.001 0.000 0.271 289 G HA3 0.156 4.117 3.960 0.001 0.000 0.271 289 G C -0.239 174.587 174.900 -0.123 0.000 1.236 289 G CA -0.433 44.660 45.100 -0.011 0.000 0.958 289 G HN 0.137 nan 8.290 nan 0.000 0.512 290 H N -1.252 117.829 119.070 0.018 0.000 2.730 290 H HA 0.019 4.575 4.556 0.001 0.000 0.376 290 H C 1.300 176.663 175.328 0.058 0.000 1.299 290 H CA 0.617 56.693 56.048 0.047 0.000 1.447 290 H CB 0.621 30.431 29.762 0.080 0.000 1.493 290 H HN 0.776 nan 8.280 nan 0.000 0.619 291 H N 0.356 119.543 119.070 0.196 0.000 2.321 291 H HA -0.136 4.420 4.556 0.001 0.000 0.300 291 H C -0.097 175.240 175.328 0.014 0.000 1.087 291 H CA 2.067 58.177 56.048 0.102 0.000 1.319 291 H CB 0.432 30.266 29.762 0.119 0.000 1.379 291 H HN 0.811 nan 8.280 nan 0.000 0.501 292 D N -3.474 116.892 120.400 -0.056 0.000 2.921 292 D HA 0.057 4.697 4.640 0.001 0.000 0.329 292 D C 0.808 177.121 176.300 0.022 0.000 1.293 292 D CA 0.120 53.998 54.000 -0.203 0.000 0.964 292 D CB 0.101 40.697 40.800 -0.339 0.000 1.435 292 D HN 0.112 nan 8.370 nan 0.000 0.548 293 T N -2.563 111.936 114.554 -0.092 0.000 3.118 293 T HA 0.058 4.408 4.350 0.001 0.000 0.260 293 T C 1.217 175.934 174.700 0.028 0.000 1.139 293 T CA 0.825 62.915 62.100 -0.018 0.000 1.085 293 T CB -0.415 68.355 68.868 -0.162 0.000 0.934 293 T HN 0.231 nan 8.240 nan 0.000 0.518 294 S N 1.105 116.862 115.700 0.095 0.000 2.558 294 S HA 0.155 4.626 4.470 0.001 0.000 0.217 294 S C 0.235 174.886 174.600 0.085 0.000 0.975 294 S CA -0.240 58.023 58.200 0.104 0.000 0.912 294 S CB -0.093 63.202 63.200 0.157 0.000 0.776 294 S HN 0.600 nan 8.310 nan 0.000 0.526 295 D N 1.972 122.429 120.400 0.095 0.000 2.256 295 D HA 0.281 4.921 4.640 0.001 0.000 0.240 295 D C -1.271 174.965 176.300 -0.106 0.000 1.062 295 D CA -0.477 53.582 54.000 0.098 0.000 0.832 295 D CB 1.044 41.995 40.800 0.251 0.000 1.135 295 D HN -0.149 nan 8.370 nan 0.000 0.484 296 D N 1.925 122.258 120.400 -0.112 0.000 2.473 296 D HA 0.083 4.724 4.640 0.001 0.000 0.226 296 D C 0.819 177.012 176.300 -0.179 0.000 1.089 296 D CA -0.419 53.418 54.000 -0.271 0.000 0.883 296 D CB 0.685 41.389 40.800 -0.159 0.000 1.029 296 D HN 0.228 nan 8.370 nan 0.000 0.517 297 S N 1.600 117.232 115.700 -0.113 0.000 2.500 297 S HA -0.188 4.282 4.470 0.001 0.000 0.239 297 S C 1.798 175.963 174.600 -0.725 0.000 0.989 297 S CA 0.908 58.780 58.200 -0.547 0.000 0.951 297 S CB -0.413 62.674 63.200 -0.188 0.000 0.759 297 S HN 0.377 nan 8.310 nan 0.000 0.523 298 S N 1.693 117.227 115.700 -0.277 0.000 2.474 298 S HA 0.196 4.666 4.470 0.001 0.000 0.235 298 S C 1.910 176.397 174.600 -0.189 0.000 0.997 298 S CA 0.491 58.578 58.200 -0.189 0.000 0.949 298 S CB -0.658 62.510 63.200 -0.053 0.000 0.766 298 S HN 0.753 nan 8.310 nan 0.000 0.517 299 A N 1.118 123.812 122.820 -0.211 0.000 2.070 299 A HA 0.041 4.362 4.320 0.001 0.000 0.220 299 A C 1.708 179.311 177.584 0.032 0.000 1.159 299 A CA 1.248 53.254 52.037 -0.052 0.000 0.656 299 A CB -0.731 18.302 19.000 0.055 0.000 0.800 299 A HN 1.080 nan 8.150 nan 0.000 0.453 300 Y N -2.130 118.180 120.300 0.018 0.000 2.728 300 Y HA 0.509 5.060 4.550 0.001 0.000 0.256 300 Y C 0.090 176.015 175.900 0.041 0.000 1.112 300 Y CA -0.528 57.590 58.100 0.030 0.000 1.240 300 Y CB -0.189 38.285 38.460 0.025 0.000 1.337 300 Y HN 0.389 nan 8.280 nan 0.000 0.559 307 N N 0.138 118.909 118.700 0.119 0.000 2.289 307 N HA -0.188 4.552 4.740 0.001 0.000 0.184 307 N C 1.662 177.186 175.510 0.023 0.000 1.016 307 N CA 1.810 54.898 53.050 0.062 0.000 0.872 307 N CB -0.142 38.368 38.487 0.039 0.000 0.973 307 N HN 0.714 nan 8.380 nan 0.000 0.433 308 Y N 0.289 120.534 120.300 -0.091 0.000 2.070 308 Y HA -0.264 4.287 4.550 0.001 0.000 0.280 308 Y C 1.611 177.330 175.900 -0.301 0.000 1.148 308 Y CA 1.598 59.546 58.100 -0.254 0.000 1.125 308 Y CB -0.562 37.640 38.460 -0.430 0.000 0.975 308 Y HN 0.098 nan 8.280 nan 0.000 0.492 309 W N 0.653 121.835 121.300 -0.197 0.000 2.358 309 W HA -0.138 4.523 4.660 0.001 0.000 0.303 309 W C 2.335 178.781 176.519 -0.120 0.000 1.208 309 W CA 1.663 58.873 57.345 -0.225 0.000 1.274 309 W CB -0.612 28.730 29.460 -0.197 0.000 1.138 309 W HN 0.201 nan 8.180 nan 0.000 0.515 310 D N -0.215 120.280 120.400 0.157 0.000 2.149 310 D HA -0.127 4.514 4.640 0.001 0.000 0.201 310 D C 1.776 178.097 176.300 0.035 0.000 0.972 310 D CA 1.312 55.404 54.000 0.155 0.000 0.835 310 D CB 0.053 40.911 40.800 0.097 0.000 0.966 310 D HN -0.013 nan 8.370 nan 0.000 0.476 311 K N -0.894 119.466 120.400 -0.066 0.000 2.354 311 K HA 0.131 4.452 4.320 0.001 0.000 0.194 311 K C 1.582 178.090 176.600 -0.154 0.000 1.045 311 K CA 0.203 56.435 56.287 -0.090 0.000 1.026 311 K CB 0.591 33.044 32.500 -0.079 0.000 0.866 311 K HN 0.152 nan 8.250 nan 0.000 0.530 312 Q N -0.139 119.455 119.800 -0.343 0.000 2.391 312 Q HA 0.049 4.390 4.340 0.001 0.000 0.243 312 Q C -0.247 175.518 176.000 -0.392 0.000 0.874 312 Q CA 0.637 56.151 55.803 -0.482 0.000 0.950 312 Q CB 1.050 29.185 28.738 -1.005 0.000 1.103 312 Q HN 0.047 nan 8.270 nan 0.000 0.544 313 D N 0.450 120.661 120.400 -0.315 0.000 2.527 313 D HA 0.109 4.749 4.640 0.001 0.000 0.242 313 D C -1.636 174.780 176.300 0.193 0.000 1.285 313 D CA -0.081 53.884 54.000 -0.059 0.000 0.886 313 D CB 0.201 40.914 40.800 -0.145 0.000 1.402 313 D HN 0.012 nan 8.370 nan 0.000 0.528 314 H N 2.996 122.122 119.070 0.093 0.000 2.538 314 H HA 0.351 4.907 4.556 0.001 0.000 0.353 314 H C -1.873 173.515 175.328 0.101 0.000 1.109 314 H CA -1.834 54.286 56.048 0.120 0.000 1.192 314 H CB 2.627 32.434 29.762 0.075 0.000 1.555 314 H HN 0.049 nan 8.280 nan 0.000 0.518 315 P HA -0.117 nan 4.420 nan 0.000 0.216 315 P C 1.601 179.031 177.300 0.216 0.000 1.150 315 P CA 1.035 64.189 63.100 0.090 0.000 0.837 315 P CB 0.708 32.403 31.700 -0.009 0.000 0.786 316 I N -0.465 120.386 120.570 0.469 0.000 2.233 316 I HA -0.170 4.000 4.170 0.001 0.000 0.243 316 I C 2.459 178.702 176.117 0.210 0.000 1.093 316 I CA 1.268 62.728 61.300 0.267 0.000 1.380 316 I CB -0.668 37.419 38.000 0.146 0.000 1.067 316 I HN -0.074 nan 8.210 nan 0.000 0.413 317 S N 0.380 116.169 115.700 0.148 0.000 2.359 317 S HA -0.222 4.248 4.470 0.001 0.000 0.224 317 S C 2.077 176.678 174.600 0.001 0.000 1.035 317 S CA 1.333 59.536 58.200 0.005 0.000 1.018 317 S CB -0.363 62.867 63.200 0.050 0.000 0.876 317 S HN 0.329 nan 8.310 nan 0.000 0.448 318 R N 0.414 121.008 120.500 0.155 0.000 2.083 318 R HA -0.088 4.252 4.340 0.001 0.000 0.237 318 R C 2.317 178.702 176.300 0.142 0.000 1.137 318 R CA 1.319 57.535 56.100 0.194 0.000 0.951 318 R CB -0.453 29.933 30.300 0.143 0.000 0.851 318 R HN 0.314 nan 8.270 nan 0.000 0.434 319 L N 1.295 122.567 121.223 0.082 0.000 2.083 319 L HA -0.145 4.196 4.340 0.001 0.000 0.209 319 L C 2.451 179.333 176.870 0.020 0.000 1.083 319 L CA 1.705 56.576 54.840 0.052 0.000 0.752 319 L CB -0.580 41.498 42.059 0.032 0.000 0.899 319 L HN 0.119 nan 8.230 nan 0.000 0.433 320 R N -1.578 118.894 120.500 -0.046 0.000 2.083 320 R HA -0.218 4.123 4.340 0.001 0.000 0.237 320 R C 2.341 178.558 176.300 -0.139 0.000 1.137 320 R CA 1.770 57.722 56.100 -0.246 0.000 0.951 320 R CB -0.399 29.819 30.300 -0.136 0.000 0.851 320 R HN 0.522 nan 8.270 nan 0.000 0.434 321 H N -0.900 118.201 119.070 0.051 0.000 2.319 321 H HA -0.204 4.353 4.556 0.001 0.000 0.299 321 H C 1.861 177.207 175.328 0.030 0.000 1.092 321 H CA 1.841 57.915 56.048 0.044 0.000 1.302 321 H CB -0.822 28.974 29.762 0.056 0.000 1.373 321 H HN 0.346 nan 8.280 nan 0.000 0.497 322 Y N 1.566 121.926 120.300 0.100 0.000 2.097 322 Y HA -0.239 4.312 4.550 0.001 0.000 0.282 322 Y C 2.634 178.505 175.900 -0.048 0.000 1.152 322 Y CA 1.357 59.482 58.100 0.042 0.000 1.136 322 Y CB -0.701 37.836 38.460 0.129 0.000 0.975 322 Y HN 0.015 nan 8.280 nan 0.000 0.498 323 L N -0.486 120.727 121.223 -0.016 0.000 2.013 323 L HA -0.313 4.027 4.340 0.001 0.000 0.212 323 L C 2.519 179.334 176.870 -0.092 0.000 1.073 323 L CA 1.756 56.560 54.840 -0.060 0.000 0.753 323 L CB -0.910 41.091 42.059 -0.098 0.000 0.890 323 L HN 0.322 nan 8.230 nan 0.000 0.432 324 L N -0.241 120.964 121.223 -0.029 0.000 2.013 324 L HA -0.258 4.082 4.340 0.001 0.000 0.212 324 L C 2.905 179.705 176.870 -0.117 0.000 1.073 324 L CA 1.786 56.624 54.840 -0.004 0.000 0.753 324 L CB -0.828 41.265 42.059 0.057 0.000 0.890 324 L HN 0.425 nan 8.230 nan 0.000 0.432 325 S N -1.004 114.570 115.700 -0.210 0.000 2.419 325 S HA -0.210 4.261 4.470 0.001 0.000 0.235 325 S C 1.896 176.246 174.600 -0.417 0.000 1.019 325 S CA 0.934 58.967 58.200 -0.279 0.000 0.982 325 S CB -0.256 62.766 63.200 -0.296 0.000 0.789 325 S HN 0.418 nan 8.310 nan 0.000 0.490 326 Q N 0.661 120.058 119.800 -0.671 0.000 2.432 326 Q HA 0.241 4.581 4.340 0.001 0.000 0.205 326 Q C 1.536 177.221 176.000 -0.524 0.000 0.945 326 Q CA 0.736 55.985 55.803 -0.923 0.000 0.924 326 Q CB -0.428 27.068 28.738 -2.071 0.000 1.016 326 Q HN 0.847 nan 8.270 nan 0.000 0.503 327 G N 0.109 108.776 108.800 -0.222 0.000 2.176 327 G HA2 -0.192 3.768 3.960 0.001 0.000 0.252 327 G HA3 -0.192 3.768 3.960 0.001 0.000 0.252 327 G C 0.034 175.104 174.900 0.283 0.000 1.024 327 G CA 0.311 45.430 45.100 0.031 0.000 0.755 327 G HN 0.304 nan 8.290 nan 0.000 0.507 328 W N -0.791 120.527 121.300 0.030 0.000 3.220 328 W HA 0.569 5.230 4.660 0.001 0.000 0.328 328 W C 0.967 177.636 176.519 0.250 0.000 1.205 328 W CA -1.140 56.259 57.345 0.090 0.000 1.773 328 W CB -0.220 29.270 29.460 0.051 0.000 1.086 328 W HN 0.362 nan 8.180 nan 0.000 0.622 329 W N 1.483 122.841 121.300 0.097 0.000 3.153 329 W HA 0.282 4.943 4.660 0.001 0.000 0.316 329 W C -1.517 174.999 176.519 -0.005 0.000 1.255 329 W CA -0.642 56.705 57.345 0.003 0.000 1.192 329 W CB 1.573 30.973 29.460 -0.100 0.000 1.400 329 W HN -0.108 nan 8.180 nan 0.000 0.568 330 D N -0.338 119.892 120.400 -0.283 0.000 2.768 330 D HA 0.161 4.801 4.640 0.001 0.000 0.327 330 D C 0.346 176.456 176.300 -0.317 0.000 1.302 330 D CA -0.419 53.464 54.000 -0.196 0.000 0.897 330 D CB 0.689 41.408 40.800 -0.134 0.000 1.420 330 D HN 0.184 nan 8.370 nan 0.000 0.494 331 E N -0.458 119.648 120.200 -0.156 0.000 2.106 331 E HA -0.133 4.218 4.350 0.001 0.000 0.192 331 E C 1.372 177.878 176.600 -0.157 0.000 0.984 331 E CA 0.962 57.295 56.400 -0.112 0.000 0.806 331 E CB 0.105 29.775 29.700 -0.050 0.000 0.750 331 E HN 0.444 nan 8.360 nan 0.000 0.458 332 E N 0.661 120.752 120.200 -0.181 0.000 2.047 332 E HA -0.172 4.178 4.350 0.001 0.000 0.191 332 E C 2.124 178.575 176.600 -0.248 0.000 0.987 332 E CA 0.829 57.130 56.400 -0.165 0.000 0.799 332 E CB -0.118 29.503 29.700 -0.131 0.000 0.752 332 E HN 0.396 nan 8.360 nan 0.000 0.449 333 Q N 0.320 119.832 119.800 -0.480 0.000 2.084 333 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 333 Q C 2.134 177.729 176.000 -0.675 0.000 0.978 333 Q CA 1.461 56.798 55.803 -0.776 0.000 0.844 333 Q CB -0.099 27.776 28.738 -1.438 0.000 0.898 333 Q HN 0.136 nan 8.270 nan 0.000 0.426 334 E N 1.403 121.253 120.200 -0.584 0.000 2.031 334 E HA -0.196 4.154 4.350 0.001 0.000 0.193 334 E C 1.612 178.328 176.600 0.194 0.000 0.994 334 E CA 1.562 58.044 56.400 0.135 0.000 0.800 334 E CB 0.081 29.921 29.700 0.232 0.000 0.752 334 E HN 0.158 nan 8.360 nan 0.000 0.447 335 K N -0.104 120.322 120.400 0.043 0.000 2.044 335 K HA -0.160 4.161 4.320 0.001 0.000 0.210 335 K C 2.215 178.849 176.600 0.057 0.000 1.049 335 K CA 1.407 57.718 56.287 0.041 0.000 0.927 335 K CB -0.333 32.164 32.500 -0.005 0.000 0.713 335 K HN 0.235 nan 8.250 nan 0.000 0.443 336 A N 1.158 124.007 122.820 0.049 0.000 1.933 336 A HA -0.190 4.131 4.320 0.001 0.000 0.218 336 A C 1.932 179.633 177.584 0.195 0.000 1.175 336 A CA 1.143 53.229 52.037 0.081 0.000 0.628 336 A CB -0.899 18.131 19.000 0.049 0.000 0.814 336 A HN 0.672 nan 8.150 nan 0.000 0.444 337 W N 0.471 121.831 121.300 0.100 0.000 2.418 337 W HA -0.117 4.544 4.660 0.001 0.000 0.292 337 W C 2.271 178.875 176.519 0.143 0.000 1.213 337 W CA 1.265 58.731 57.345 0.200 0.000 1.283 337 W CB -0.195 29.544 29.460 0.466 0.000 1.119 337 W HN 0.347 nan 8.180 nan 0.000 0.542 338 R N 1.209 121.716 120.500 0.011 0.000 2.081 338 R HA -0.236 4.105 4.340 0.001 0.000 0.235 338 R C 2.435 178.619 176.300 -0.193 0.000 1.131 338 R CA 2.190 58.200 56.100 -0.149 0.000 0.960 338 R CB -0.470 29.832 30.300 0.003 0.000 0.856 338 R HN 0.105 nan 8.270 nan 0.000 0.436 339 K N 0.362 120.701 120.400 -0.101 0.000 2.001 339 K HA -0.241 4.080 4.320 0.001 0.000 0.208 339 K C 2.167 178.690 176.600 -0.129 0.000 1.048 339 K CA 1.861 58.093 56.287 -0.091 0.000 0.932 339 K CB -0.153 32.326 32.500 -0.036 0.000 0.715 339 K HN 0.194 nan 8.250 nan 0.000 0.437 340 Q N 0.600 120.325 119.800 -0.125 0.000 2.084 340 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 340 Q C 1.982 177.809 176.000 -0.288 0.000 0.978 340 Q CA 2.325 58.055 55.803 -0.122 0.000 0.844 340 Q CB -0.133 28.624 28.738 0.033 0.000 0.898 340 Q HN 0.507 nan 8.270 nan 0.000 0.426 341 S N 0.148 115.474 115.700 -0.623 0.000 2.368 341 S HA -0.206 4.265 4.470 0.001 0.000 0.224 341 S C 2.005 176.396 174.600 -0.349 0.000 1.029 341 S CA 1.019 58.804 58.200 -0.692 0.000 0.988 341 S CB -0.509 61.970 63.200 -1.202 0.000 0.838 341 S HN 0.430 nan 8.310 nan 0.000 0.462 342 R N 1.733 122.061 120.500 -0.287 0.000 2.083 342 R HA -0.121 4.220 4.340 0.001 0.000 0.237 342 R C 2.734 178.954 176.300 -0.133 0.000 1.137 342 R CA 1.630 57.621 56.100 -0.182 0.000 0.951 342 R CB -0.372 29.838 30.300 -0.151 0.000 0.851 342 R HN 0.591 nan 8.270 nan 0.000 0.434 343 R N 0.827 121.255 120.500 -0.119 0.000 2.083 343 R HA -0.160 4.180 4.340 0.001 0.000 0.237 343 R C 2.023 178.288 176.300 -0.058 0.000 1.137 343 R CA 2.024 58.080 56.100 -0.074 0.000 0.951 343 R CB -0.130 30.136 30.300 -0.056 0.000 0.851 343 R HN 0.183 nan 8.270 nan 0.000 0.434 344 K N -0.087 120.269 120.400 -0.074 0.000 2.063 344 K HA -0.105 4.215 4.320 0.001 0.000 0.208 344 K C 2.067 178.652 176.600 -0.025 0.000 1.048 344 K CA 1.706 57.968 56.287 -0.042 0.000 0.928 344 K CB -0.067 32.407 32.500 -0.044 0.000 0.713 344 K HN 0.071 nan 8.250 nan 0.000 0.442 345 V N 1.335 121.219 119.914 -0.050 0.000 2.358 345 V HA -0.245 3.876 4.120 0.001 0.000 0.246 345 V C 2.309 178.419 176.094 0.027 0.000 1.047 345 V CA 1.413 63.703 62.300 -0.017 0.000 1.035 345 V CB -0.319 31.466 31.823 -0.063 0.000 0.658 345 V HN 0.344 nan 8.190 nan 0.000 0.452 346 M N -0.434 119.157 119.600 -0.014 0.000 2.159 346 M HA -0.150 4.330 4.480 0.001 0.000 0.263 346 M C 2.124 178.474 176.300 0.083 0.000 1.063 346 M CA 1.520 56.834 55.300 0.023 0.000 1.110 346 M CB -1.189 31.388 32.600 -0.038 0.000 1.374 346 M HN 0.461 nan 8.290 nan 0.000 0.411 347 E N 0.228 120.449 120.200 0.036 0.000 2.077 347 E HA -0.128 4.222 4.350 0.001 0.000 0.193 347 E C 2.111 178.729 176.600 0.030 0.000 0.989 347 E CA 1.362 57.777 56.400 0.025 0.000 0.800 347 E CB -0.144 29.559 29.700 0.004 0.000 0.746 347 E HN 0.510 nan 8.360 nan 0.000 0.452 348 A N 0.933 123.779 122.820 0.044 0.000 1.898 348 A HA -0.178 4.143 4.320 0.001 0.000 0.216 348 A C 1.979 179.587 177.584 0.041 0.000 1.181 348 A CA 0.999 53.057 52.037 0.035 0.000 0.620 348 A CB -0.729 18.305 19.000 0.057 0.000 0.819 348 A HN 0.315 nan 8.150 nan 0.000 0.442 349 F N 0.989 120.910 119.950 -0.047 0.000 2.069 349 F HA -0.212 4.316 4.527 0.001 0.000 0.298 349 F C 2.241 177.954 175.800 -0.144 0.000 1.113 349 F CA 2.411 60.373 58.000 -0.062 0.000 1.214 349 F CB -0.344 38.640 39.000 -0.026 0.000 0.978 349 F HN 0.366 nan 8.300 nan 0.000 0.474 350 E N -0.369 119.866 120.200 0.059 0.000 2.058 350 E HA -0.325 4.026 4.350 0.001 0.000 0.194 350 E C 2.226 178.712 176.600 -0.190 0.000 0.997 350 E CA 1.500 57.859 56.400 -0.068 0.000 0.801 350 E CB -0.428 29.295 29.700 0.038 0.000 0.746 350 E HN 0.603 nan 8.360 nan 0.000 0.450 351 Q N 0.632 120.346 119.800 -0.142 0.000 2.084 351 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 351 Q C 2.144 177.997 176.000 -0.244 0.000 0.978 351 Q CA 1.492 57.204 55.803 -0.152 0.000 0.844 351 Q CB -0.138 28.542 28.738 -0.096 0.000 0.898 351 Q HN 0.247 nan 8.270 nan 0.000 0.426 352 A N 1.019 123.636 122.820 -0.338 0.000 1.902 352 A HA -0.197 4.124 4.320 0.001 0.000 0.217 352 A C 1.819 178.946 177.584 -0.763 0.000 1.181 352 A CA 1.566 53.317 52.037 -0.478 0.000 0.623 352 A CB -0.513 18.194 19.000 -0.488 0.000 0.818 352 A HN 0.533 nan 8.150 nan 0.000 0.443 353 E N -0.727 118.899 120.200 -0.957 0.000 2.204 353 E HA -0.132 4.219 4.350 0.001 0.000 0.194 353 E C 2.042 178.386 176.600 -0.427 0.000 0.989 353 E CA 0.788 56.660 56.400 -0.880 0.000 0.824 353 E CB -0.065 29.184 29.700 -0.751 0.000 0.756 353 E HN 0.555 nan 8.360 nan 0.000 0.477 354 R N 0.586 120.895 120.500 -0.319 0.000 2.280 354 R HA 0.092 4.433 4.340 0.001 0.000 0.195 354 R C 0.475 176.686 176.300 -0.148 0.000 0.935 354 R CA 0.097 56.086 56.100 -0.185 0.000 1.033 354 R CB 0.291 30.508 30.300 -0.138 0.000 0.964 354 R HN -0.107 nan 8.270 nan 0.000 0.489 355 K N 2.040 122.336 120.400 -0.175 0.000 2.295 355 K HA 0.101 4.421 4.320 0.001 0.000 0.270 355 K C -2.180 174.352 176.600 -0.114 0.000 1.011 355 K CA -1.528 54.685 56.287 -0.124 0.000 0.953 355 K CB 0.354 32.782 32.500 -0.121 0.000 0.956 355 K HN -0.103 nan 8.250 nan 0.000 0.477 356 P HA 0.030 nan 4.420 nan 0.000 0.272 356 P C -0.856 176.360 177.300 -0.140 0.000 1.240 356 P CA -0.215 62.828 63.100 -0.094 0.000 0.791 356 P CB 0.588 32.265 31.700 -0.038 0.000 0.978 357 K N 0.767 121.001 120.400 -0.278 0.000 2.102 357 K HA 0.416 4.737 4.320 0.001 0.000 0.244 357 K C -2.194 174.363 176.600 -0.072 0.000 1.021 357 K CA -2.107 53.990 56.287 -0.316 0.000 0.913 357 K CB -0.945 31.026 32.500 -0.881 0.000 1.062 357 K HN 0.304 nan 8.250 nan 0.000 0.485 358 P HA 0.009 nan 4.420 nan 0.000 0.272 358 P C -0.155 177.310 177.300 0.274 0.000 1.240 358 P CA -0.406 62.779 63.100 0.143 0.000 0.791 358 P CB 0.332 32.107 31.700 0.125 0.000 0.978 359 N N 2.203 121.020 118.700 0.195 0.000 2.412 359 N HA -0.034 4.707 4.740 0.001 0.000 0.258 359 N C -1.492 174.125 175.510 0.179 0.000 1.236 359 N CA -1.026 52.139 53.050 0.190 0.000 0.882 359 N CB -0.068 38.492 38.487 0.122 0.000 1.066 359 N HN 0.172 nan 8.380 nan 0.000 0.465 360 P HA -0.100 nan 4.420 nan 0.000 0.220 360 P C 0.797 178.159 177.300 0.103 0.000 1.144 360 P CA 0.878 63.989 63.100 0.019 0.000 0.800 360 P CB 0.279 31.904 31.700 -0.125 0.000 0.772 361 N N -0.559 118.231 118.700 0.150 0.000 2.192 361 N HA -0.124 4.617 4.740 0.001 0.000 0.188 361 N C 1.492 177.150 175.510 0.247 0.000 1.013 361 N CA 0.978 54.168 53.050 0.233 0.000 0.863 361 N CB -0.722 37.847 38.487 0.137 0.000 0.990 361 N HN 0.253 nan 8.380 nan 0.000 0.430 362 L N 0.966 122.278 121.223 0.149 0.000 2.549 362 L HA -0.074 4.266 4.340 0.001 0.000 0.229 362 L C 1.833 178.736 176.870 0.055 0.000 1.158 362 L CA 0.143 55.050 54.840 0.111 0.000 0.842 362 L CB -0.407 41.709 42.059 0.095 0.000 0.952 362 L HN 0.182 nan 8.230 nan 0.000 0.452 363 L N -3.554 117.659 121.223 -0.017 0.000 2.362 363 L HA -0.044 4.296 4.340 0.001 0.000 0.219 363 L C 1.680 178.347 176.870 -0.338 0.000 1.134 363 L CA 1.713 56.413 54.840 -0.233 0.000 0.807 363 L CB -0.745 41.081 42.059 -0.388 0.000 0.927 363 L HN -0.044 nan 8.230 nan 0.000 0.447 364 F N -0.173 119.787 119.950 0.017 0.000 2.678 364 F HA 0.308 4.836 4.527 0.001 0.000 0.291 364 F C 1.740 177.561 175.800 0.035 0.000 1.123 364 F CA 0.130 58.143 58.000 0.023 0.000 1.395 364 F CB -0.384 38.628 39.000 0.020 0.000 1.121 364 F HN 0.143 nan 8.300 nan 0.000 0.592 365 S N -0.396 115.418 115.700 0.190 0.000 2.632 365 S HA 0.206 4.677 4.470 0.001 0.000 0.267 365 S C 0.248 174.900 174.600 0.086 0.000 1.276 365 S CA -0.383 57.897 58.200 0.134 0.000 0.998 365 S CB 1.057 64.323 63.200 0.110 0.000 0.953 365 S HN 0.357 nan 8.310 nan 0.000 0.547 366 D N -1.004 119.444 120.400 0.081 0.000 3.046 366 D HA -0.143 4.498 4.640 0.001 0.000 0.210 366 D C 0.935 177.240 176.300 0.008 0.000 1.124 366 D CA 0.952 54.982 54.000 0.050 0.000 0.986 366 D CB -1.971 38.850 40.800 0.035 0.000 1.118 366 D HN 0.332 nan 8.370 nan 0.000 0.416 367 V N -0.832 119.090 119.914 0.013 0.000 2.295 367 V HA -0.166 3.955 4.120 0.001 0.000 0.246 367 V C 1.208 177.111 176.094 -0.318 0.000 1.049 367 V CA 1.744 63.973 62.300 -0.118 0.000 1.024 367 V CB -0.264 31.536 31.823 -0.038 0.000 0.648 367 V HN 0.225 nan 8.190 nan 0.000 0.447 368 Y N -1.469 118.856 120.300 0.041 0.000 2.631 368 Y HA 0.318 4.868 4.550 0.001 0.000 0.328 368 Y C 1.411 177.333 175.900 0.037 0.000 1.118 368 Y CA -0.549 57.572 58.100 0.036 0.000 1.206 368 Y CB 0.949 39.429 38.460 0.034 0.000 1.337 368 Y HN -0.169 nan 8.280 nan 0.000 0.515 369 Q N 0.480 120.400 119.800 0.200 0.000 2.020 369 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 369 Q C 0.414 176.485 176.000 0.119 0.000 0.982 369 Q CA 1.497 57.373 55.803 0.122 0.000 0.838 369 Q CB -0.003 28.792 28.738 0.096 0.000 0.899 369 Q HN 0.745 nan 8.270 nan 0.000 0.423 370 E N 0.335 120.610 120.200 0.124 0.000 2.322 370 E HA 0.132 4.482 4.350 0.001 0.000 0.257 370 E C -0.845 175.826 176.600 0.118 0.000 1.155 370 E CA -0.447 56.007 56.400 0.089 0.000 0.936 370 E CB 0.619 30.348 29.700 0.048 0.000 1.130 370 E HN 0.168 nan 8.360 nan 0.000 0.465 371 M N 1.567 121.215 119.600 0.080 0.000 2.061 371 M HA 0.328 4.808 4.480 0.001 0.000 0.346 371 M C -2.440 173.879 176.300 0.031 0.000 1.112 371 M CA -1.897 53.456 55.300 0.088 0.000 1.021 371 M CB 1.320 33.959 32.600 0.065 0.000 1.530 371 M HN 0.224 nan 8.290 nan 0.000 0.437 372 P HA 0.129 nan 4.420 nan 0.000 0.267 372 P C -0.109 177.174 177.300 -0.027 0.000 1.200 372 P CA 0.006 63.068 63.100 -0.064 0.000 0.772 372 P CB 0.717 32.342 31.700 -0.125 0.000 0.855 373 A N 2.752 125.549 122.820 -0.039 0.000 1.948 373 A HA -0.263 4.057 4.320 0.001 0.000 0.220 373 A C 1.951 179.517 177.584 -0.030 0.000 1.177 373 A CA 1.542 53.560 52.037 -0.033 0.000 0.636 373 A CB -0.910 18.071 19.000 -0.033 0.000 0.815 373 A HN 0.543 nan 8.150 nan 0.000 0.449 374 Q N -1.308 118.478 119.800 -0.023 0.000 2.230 374 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 374 Q C 2.024 178.026 176.000 0.003 0.000 0.963 374 Q CA 1.014 56.810 55.803 -0.011 0.000 0.866 374 Q CB -0.380 28.356 28.738 -0.003 0.000 0.931 374 Q HN 0.594 nan 8.270 nan 0.000 0.452 375 L N 0.736 121.974 121.223 0.026 0.000 2.072 375 L HA -0.084 4.257 4.340 0.001 0.000 0.205 375 L C 2.457 179.297 176.870 -0.051 0.000 1.079 375 L CA 1.628 56.510 54.840 0.069 0.000 0.752 375 L CB -0.463 41.692 42.059 0.160 0.000 0.906 375 L HN 0.028 nan 8.230 nan 0.000 0.436 376 R N -0.280 120.180 120.500 -0.067 0.000 2.105 376 R HA -0.241 4.099 4.340 0.001 0.000 0.239 376 R C 2.411 178.603 176.300 -0.180 0.000 1.135 376 R CA 1.901 57.919 56.100 -0.136 0.000 0.967 376 R CB -0.229 30.026 30.300 -0.075 0.000 0.861 376 R HN 0.378 nan 8.270 nan 0.000 0.442 377 K N 0.226 120.556 120.400 -0.116 0.000 2.057 377 K HA -0.214 4.106 4.320 0.001 0.000 0.207 377 K C 1.978 178.492 176.600 -0.142 0.000 1.049 377 K CA 1.827 58.053 56.287 -0.102 0.000 0.931 377 K CB 0.031 32.498 32.500 -0.054 0.000 0.714 377 K HN 0.326 nan 8.250 nan 0.000 0.440 378 Q N 0.212 119.918 119.800 -0.157 0.000 2.079 378 Q HA -0.208 4.132 4.340 0.001 0.000 0.200 378 Q C 2.246 177.947 176.000 -0.499 0.000 0.974 378 Q CA 1.639 57.349 55.803 -0.156 0.000 0.840 378 Q CB -0.043 28.739 28.738 0.074 0.000 0.898 378 Q HN 0.446 nan 8.270 nan 0.000 0.430 379 Q N 1.023 120.186 119.800 -1.062 0.000 2.096 379 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 379 Q C 1.555 177.247 176.000 -0.514 0.000 0.982 379 Q CA 1.521 56.482 55.803 -1.403 0.000 0.850 379 Q CB 0.132 28.192 28.738 -1.129 0.000 0.901 379 Q HN 0.405 nan 8.270 nan 0.000 0.422 380 E N -0.328 119.681 120.200 -0.318 0.000 2.106 380 E HA -0.154 4.197 4.350 0.001 0.000 0.192 380 E C 2.043 178.581 176.600 -0.103 0.000 0.984 380 E CA 0.980 57.283 56.400 -0.162 0.000 0.806 380 E CB -0.086 29.545 29.700 -0.115 0.000 0.750 380 E HN 0.226 nan 8.360 nan 0.000 0.458 381 S N 0.850 116.487 115.700 -0.104 0.000 2.353 381 S HA -0.184 4.287 4.470 0.001 0.000 0.222 381 S C 2.002 176.607 174.600 0.009 0.000 1.035 381 S CA 1.081 59.261 58.200 -0.033 0.000 1.025 381 S CB -0.216 62.966 63.200 -0.031 0.000 0.902 381 S HN 0.212 nan 8.310 nan 0.000 0.440 382 L N 1.890 123.105 121.223 -0.013 0.000 2.042 382 L HA 0.020 4.360 4.340 0.001 0.000 0.210 382 L C 2.507 179.399 176.870 0.036 0.000 1.076 382 L CA 2.236 57.104 54.840 0.046 0.000 0.749 382 L CB -1.264 40.876 42.059 0.135 0.000 0.893 382 L HN 0.352 nan 8.230 nan 0.000 0.432 383 A N -0.504 122.309 122.820 -0.012 0.000 1.883 383 A HA -0.239 4.082 4.320 0.001 0.000 0.217 383 A C 2.444 180.032 177.584 0.006 0.000 1.186 383 A CA 1.927 53.956 52.037 -0.014 0.000 0.624 383 A CB -0.584 18.395 19.000 -0.036 0.000 0.822 383 A HN 0.512 nan 8.150 nan 0.000 0.444 384 R N -1.904 118.609 120.500 0.021 0.000 2.081 384 R HA -0.165 4.176 4.340 0.001 0.000 0.235 384 R C 2.267 178.618 176.300 0.084 0.000 1.131 384 R CA 1.664 57.788 56.100 0.040 0.000 0.960 384 R CB -0.546 29.783 30.300 0.048 0.000 0.856 384 R HN 0.798 nan 8.270 nan 0.000 0.436 385 H N 0.890 119.984 119.070 0.040 0.000 2.319 385 H HA -0.058 4.498 4.556 0.001 0.000 0.299 385 H C 1.883 177.277 175.328 0.110 0.000 1.092 385 H CA 1.654 57.772 56.048 0.116 0.000 1.302 385 H CB -0.152 29.623 29.762 0.023 0.000 1.373 385 H HN 0.062 nan 8.280 nan 0.000 0.497 386 L N -0.135 121.076 121.223 -0.019 0.000 2.201 386 L HA -0.144 4.196 4.340 0.001 0.000 0.212 386 L C 2.403 179.233 176.870 -0.067 0.000 1.105 386 L CA 0.621 55.399 54.840 -0.104 0.000 0.775 386 L CB -0.327 41.665 42.059 -0.112 0.000 0.913 386 L HN 0.341 nan 8.230 nan 0.000 0.440 387 Q N -0.346 119.422 119.800 -0.052 0.000 2.124 387 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 387 Q C 2.186 178.119 176.000 -0.113 0.000 0.977 387 Q CA 1.937 57.703 55.803 -0.063 0.000 0.850 387 Q CB -0.465 28.246 28.738 -0.045 0.000 0.901 387 Q HN 0.446 nan 8.270 nan 0.000 0.429 388 T N -0.835 113.616 114.554 -0.172 0.000 2.939 388 T HA -0.004 4.346 4.350 0.001 0.000 0.254 388 T C 0.724 175.131 174.700 -0.490 0.000 1.041 388 T CA 0.692 62.564 62.100 -0.379 0.000 1.142 388 T CB -0.049 68.495 68.868 -0.540 0.000 0.874 388 T HN 0.234 nan 8.240 nan 0.000 0.452 389 Y N 0.519 120.736 120.300 -0.139 0.000 2.584 389 Y HA 0.436 4.986 4.550 0.001 0.000 0.254 389 Y C 2.117 178.117 175.900 0.166 0.000 1.177 389 Y CA -0.959 57.160 58.100 0.032 0.000 1.216 389 Y CB -0.102 38.315 38.460 -0.071 0.000 1.172 389 Y HN 0.198 nan 8.280 nan 0.000 0.529 390 G N 0.991 109.867 108.800 0.126 0.000 2.450 390 G HA2 -0.318 3.642 3.960 0.001 0.000 0.220 390 G HA3 -0.318 3.642 3.960 0.001 0.000 0.220 390 G C 1.515 176.505 174.900 0.150 0.000 1.130 390 G CA 1.244 46.438 45.100 0.158 0.000 0.760 390 G HN 0.637 nan 8.290 nan 0.000 0.557 391 E N -0.038 120.133 120.200 -0.049 0.000 2.267 391 E HA -0.221 4.129 4.350 0.001 0.000 0.197 391 E C 1.408 177.879 176.600 -0.214 0.000 0.998 391 E CA 1.134 57.420 56.400 -0.190 0.000 0.830 391 E CB -0.477 29.012 29.700 -0.351 0.000 0.751 391 E HN 0.536 nan 8.360 nan 0.000 0.491 392 H N -0.947 118.179 119.070 0.093 0.000 2.526 392 H HA 0.169 4.725 4.556 0.001 0.000 0.274 392 H C -0.441 174.615 175.328 -0.453 0.000 0.999 392 H CA 0.296 56.255 56.048 -0.148 0.000 1.157 392 H CB -0.140 29.508 29.762 -0.190 0.000 1.407 392 H HN 0.202 nan 8.280 nan 0.000 0.568 393 Y N 0.708 121.073 120.300 0.107 0.000 2.524 393 Y HA 0.295 4.846 4.550 0.001 0.000 0.344 393 Y C -1.829 174.110 175.900 0.064 0.000 1.012 393 Y CA -2.937 55.210 58.100 0.079 0.000 1.068 393 Y CB 1.451 39.941 38.460 0.049 0.000 1.249 393 Y HN -0.105 nan 8.280 nan 0.000 0.468 394 P HA 0.136 nan 4.420 nan 0.000 0.225 394 P C 0.371 177.840 177.300 0.282 0.000 1.768 394 P CA 0.409 63.674 63.100 0.274 0.000 0.943 394 P CB -0.192 31.809 31.700 0.502 0.000 1.936 395 L N 0.678 121.994 121.223 0.155 0.000 2.275 395 L HA -0.130 4.210 4.340 0.001 0.000 0.215 395 L C 1.976 178.931 176.870 0.142 0.000 1.119 395 L CA 1.224 56.157 54.840 0.155 0.000 0.790 395 L CB -0.490 41.618 42.059 0.081 0.000 0.919 395 L HN 0.171 nan 8.230 nan 0.000 0.443 396 D N -1.870 118.501 120.400 -0.047 0.000 2.312 396 D HA -0.205 4.435 4.640 0.001 0.000 0.211 396 D C 1.682 177.930 176.300 -0.088 0.000 0.964 396 D CA 1.108 55.033 54.000 -0.125 0.000 0.877 396 D CB -0.378 40.295 40.800 -0.212 0.000 0.924 396 D HN 0.378 nan 8.370 nan 0.000 0.515 397 H N -0.928 118.234 119.070 0.154 0.000 2.544 397 H HA 0.216 4.773 4.556 0.001 0.000 0.269 397 H C -0.015 175.220 175.328 -0.154 0.000 0.970 397 H CA -0.001 56.041 56.048 -0.010 0.000 1.219 397 H CB -0.073 29.655 29.762 -0.056 0.000 1.421 397 H HN 0.141 nan 8.280 nan 0.000 0.555 398 F N 1.190 121.217 119.950 0.128 0.000 2.450 398 F HA 0.188 4.715 4.527 0.001 0.000 0.332 398 F C 0.724 176.559 175.800 0.057 0.000 1.093 398 F CA -1.347 56.709 58.000 0.092 0.000 1.003 398 F CB 1.039 40.094 39.000 0.091 0.000 1.151 398 F HN -0.152 nan 8.300 nan 0.000 0.474 399 D N 2.513 123.032 120.400 0.199 0.000 2.472 399 D HA 0.169 4.809 4.640 0.001 0.000 0.237 399 D C -0.578 175.804 176.300 0.137 0.000 1.141 399 D CA 0.762 54.839 54.000 0.129 0.000 0.875 399 D CB 0.596 41.455 40.800 0.098 0.000 1.192 399 D HN 0.493 nan 8.370 nan 0.000 0.450 400 K N 0.000 120.453 120.400 0.089 0.000 2.780 400 K HA 0.000 4.320 4.320 0.001 0.000 0.191 400 K CA 0.000 56.327 56.287 0.067 0.000 0.838 400 K CB 0.000 32.533 32.500 0.055 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543