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 1tae_1_D DATA FIRST_RESID 4 DATA SEQUENCE QPLTLTAATT RAQELRKQLN QYSHEYYVKD QPSVEDYVYD RLYKELVDIE DATA SEQUENCE TEFPDLITPD SPTQRVGGKV LSGFEKAPHD IPMYSLNDGF SKEDIFAFDE DATA SEQUENCE RVRKAIGKPV AYCCELKIDG LAISLRYENG VFVRGATRGD GTVGENITEN DATA SEQUENCE LRTVRSVPMR LTEPISVEVR GECYMPKQSF VALNEEREEN GQDIFANPRN DATA SEQUENCE AAAGSLRQLD TKIVAKRNLN TFLYTVADFG PMKAKTQFEA LEELSAIGFR DATA SEQUENCE TNPERQLCQS IDEVWAYIEE YHEKRSTLPY EIDGIVIKVN EFALQDELGF DATA SEQUENCE TVKAPRWAIA YKFPPEEAET V 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.044 176.000 0.074 0.000 1.003 4 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 4 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 5 P HA -0.055 nan 4.420 nan 0.000 0.218 5 P C -0.236 177.111 177.300 0.079 0.000 1.149 5 P CA 0.458 63.594 63.100 0.060 0.000 0.817 5 P CB 0.323 32.049 31.700 0.043 0.000 0.785 6 L N 0.593 121.894 121.223 0.131 0.000 2.331 6 L HA 0.190 4.533 4.340 0.003 0.000 0.278 6 L C 0.882 177.837 176.870 0.142 0.000 1.106 6 L CA -0.085 54.819 54.840 0.108 0.000 0.824 6 L CB 0.429 42.552 42.059 0.107 0.000 1.142 6 L HN 0.015 nan 8.230 nan 0.000 0.443 7 T N 1.227 115.803 114.554 0.035 0.000 2.868 7 T HA 0.117 4.469 4.350 0.003 0.000 0.292 7 T C 1.340 175.999 174.700 -0.068 0.000 1.028 7 T CA -0.685 61.436 62.100 0.035 0.000 1.059 7 T CB 0.610 69.479 68.868 0.002 0.000 0.991 7 T HN 0.525 nan 8.240 nan 0.000 0.531 8 L N 1.313 122.534 121.223 -0.004 0.000 2.079 8 L HA -0.117 4.225 4.340 0.003 0.000 0.210 8 L C 2.207 178.952 176.870 -0.209 0.000 1.081 8 L CA 2.247 57.015 54.840 -0.121 0.000 0.752 8 L CB -1.737 40.354 42.059 0.053 0.000 0.896 8 L HN 0.953 nan 8.230 nan 0.000 0.433 9 T N 0.409 114.894 114.554 -0.116 0.000 2.668 9 T HA -0.092 4.261 4.350 0.003 0.000 0.262 9 T C 2.000 176.618 174.700 -0.137 0.000 1.045 9 T CA 1.437 63.474 62.100 -0.105 0.000 1.152 9 T CB -0.403 68.430 68.868 -0.059 0.000 0.864 9 T HN 0.523 nan 8.240 nan 0.000 0.419 10 A N 1.663 124.407 122.820 -0.126 0.000 1.917 10 A HA -0.017 4.305 4.320 0.003 0.000 0.219 10 A C 2.629 180.101 177.584 -0.186 0.000 1.182 10 A CA 2.200 54.164 52.037 -0.122 0.000 0.633 10 A CB -1.215 17.733 19.000 -0.086 0.000 0.819 10 A HN 0.534 nan 8.150 nan 0.000 0.448 11 A N -1.412 121.213 122.820 -0.325 0.000 1.898 11 A HA -0.070 4.252 4.320 0.003 0.000 0.216 11 A C 2.313 179.685 177.584 -0.352 0.000 1.181 11 A CA 2.260 54.008 52.037 -0.481 0.000 0.620 11 A CB -1.260 17.011 19.000 -1.216 0.000 0.819 11 A HN 0.434 nan 8.150 nan 0.000 0.442 12 T N -0.362 114.008 114.554 -0.306 0.000 2.788 12 T HA -0.102 4.250 4.350 0.003 0.000 0.268 12 T C 1.983 176.605 174.700 -0.131 0.000 1.044 12 T CA 1.927 63.914 62.100 -0.189 0.000 1.139 12 T CB -0.405 68.379 68.868 -0.139 0.000 0.867 12 T HN 0.551 nan 8.240 nan 0.000 0.454 13 T N 1.274 115.755 114.554 -0.121 0.000 2.812 13 T HA -0.027 4.325 4.350 0.003 0.000 0.264 13 T C 2.144 176.792 174.700 -0.087 0.000 1.042 13 T CA 0.894 62.942 62.100 -0.088 0.000 1.140 13 T CB -0.148 68.676 68.868 -0.074 0.000 0.870 13 T HN 0.098 nan 8.240 nan 0.000 0.445 14 R N 1.823 122.262 120.500 -0.102 0.000 2.096 14 R HA 0.103 4.445 4.340 0.003 0.000 0.235 14 R C 2.266 178.511 176.300 -0.091 0.000 1.127 14 R CA 1.645 57.691 56.100 -0.090 0.000 0.968 14 R CB -0.950 29.293 30.300 -0.094 0.000 0.861 14 R HN 0.357 nan 8.270 nan 0.000 0.440 15 A N -0.245 122.512 122.820 -0.106 0.000 1.968 15 A HA -0.152 4.170 4.320 0.003 0.000 0.217 15 A C 2.105 179.643 177.584 -0.077 0.000 1.169 15 A CA 1.375 53.356 52.037 -0.094 0.000 0.638 15 A CB -0.473 18.469 19.000 -0.097 0.000 0.812 15 A HN 0.528 nan 8.150 nan 0.000 0.446 16 Q N -0.326 119.430 119.800 -0.072 0.000 2.046 16 Q HA -0.182 4.160 4.340 0.003 0.000 0.200 16 Q C 1.940 177.904 176.000 -0.059 0.000 0.975 16 Q CA 1.595 57.363 55.803 -0.058 0.000 0.836 16 Q CB -0.124 28.582 28.738 -0.053 0.000 0.896 16 Q HN 0.767 nan 8.270 nan 0.000 0.428 17 E N 0.207 120.369 120.200 -0.064 0.000 2.023 17 E HA -0.229 4.123 4.350 0.003 0.000 0.196 17 E C 2.125 178.676 176.600 -0.081 0.000 1.003 17 E CA 1.545 57.906 56.400 -0.065 0.000 0.809 17 E CB -0.194 29.469 29.700 -0.060 0.000 0.755 17 E HN 0.370 nan 8.360 nan 0.000 0.449 18 L N 0.431 121.603 121.223 -0.086 0.000 2.013 18 L HA -0.252 4.090 4.340 0.003 0.000 0.212 18 L C 2.725 179.535 176.870 -0.099 0.000 1.073 18 L CA 1.359 56.138 54.840 -0.102 0.000 0.753 18 L CB -0.511 41.486 42.059 -0.104 0.000 0.890 18 L HN 0.115 nan 8.230 nan 0.000 0.432 19 R N 0.185 120.641 120.500 -0.073 0.000 2.080 19 R HA -0.236 4.106 4.340 0.003 0.000 0.236 19 R C 2.402 178.675 176.300 -0.044 0.000 1.137 19 R CA 1.953 58.027 56.100 -0.043 0.000 0.943 19 R CB -0.325 29.957 30.300 -0.029 0.000 0.846 19 R HN 0.247 nan 8.270 nan 0.000 0.431 20 K N 0.787 121.152 120.400 -0.058 0.000 2.032 20 K HA -0.268 4.054 4.320 0.003 0.000 0.209 20 K C 2.249 178.782 176.600 -0.111 0.000 1.048 20 K CA 1.900 58.150 56.287 -0.062 0.000 0.927 20 K CB -0.043 32.423 32.500 -0.057 0.000 0.712 20 K HN 0.150 nan 8.250 nan 0.000 0.441 21 Q N 0.372 120.068 119.800 -0.173 0.000 2.046 21 Q HA -0.153 4.190 4.340 0.003 0.000 0.200 21 Q C 2.142 177.830 176.000 -0.521 0.000 0.975 21 Q CA 1.565 57.152 55.803 -0.359 0.000 0.836 21 Q CB -0.070 28.467 28.738 -0.335 0.000 0.896 21 Q HN 0.358 nan 8.270 nan 0.000 0.428 22 L N 0.956 122.018 121.223 -0.269 0.000 2.046 22 L HA -0.222 4.120 4.340 0.003 0.000 0.208 22 L C 2.243 179.204 176.870 0.151 0.000 1.077 22 L CA 0.997 55.807 54.840 -0.050 0.000 0.747 22 L CB -0.570 41.492 42.059 0.005 0.000 0.896 22 L HN 0.311 nan 8.230 nan 0.000 0.432 23 N N -0.555 118.197 118.700 0.086 0.000 2.166 23 N HA -0.205 4.537 4.740 0.003 0.000 0.186 23 N C 1.887 177.497 175.510 0.167 0.000 1.019 23 N CA 0.906 54.046 53.050 0.150 0.000 0.856 23 N CB -0.234 38.306 38.487 0.088 0.000 0.993 23 N HN 0.328 nan 8.380 nan 0.000 0.426 24 Q N 0.492 120.331 119.800 0.065 0.000 2.030 24 Q HA -0.144 4.198 4.340 0.003 0.000 0.204 24 Q C 1.624 177.807 176.000 0.304 0.000 0.986 24 Q CA 1.474 57.348 55.803 0.118 0.000 0.843 24 Q CB -0.379 28.352 28.738 -0.013 0.000 0.904 24 Q HN 0.400 nan 8.270 nan 0.000 0.420 25 Y N 0.355 120.769 120.300 0.192 0.000 2.224 25 Y HA -0.090 4.462 4.550 0.003 0.000 0.289 25 Y C 2.740 178.691 175.900 0.086 0.000 1.146 25 Y CA 1.096 59.286 58.100 0.149 0.000 1.182 25 Y CB -0.942 37.651 38.460 0.223 0.000 0.983 25 Y HN 0.060 nan 8.280 nan 0.000 0.524 26 S N -1.013 114.879 115.700 0.321 0.000 2.382 26 S HA -0.231 4.241 4.470 0.003 0.000 0.228 26 S C 1.836 176.641 174.600 0.341 0.000 1.027 26 S CA 1.447 59.803 58.200 0.260 0.000 0.991 26 S CB -0.462 62.999 63.200 0.436 0.000 0.823 26 S HN 0.622 nan 8.310 nan 0.000 0.469 27 H N 1.920 121.131 119.070 0.236 0.000 2.253 27 H HA -0.091 4.467 4.556 0.003 0.000 0.296 27 H C 1.934 177.359 175.328 0.161 0.000 1.074 27 H CA 2.277 58.440 56.048 0.193 0.000 1.263 27 H CB -0.409 29.441 29.762 0.146 0.000 1.363 27 H HN 0.457 nan 8.280 nan 0.000 0.489 28 E N -1.148 119.094 120.200 0.069 0.000 2.130 28 E HA -0.267 4.085 4.350 0.003 0.000 0.196 28 E C 1.966 178.549 176.600 -0.028 0.000 0.998 28 E CA 1.416 57.803 56.400 -0.022 0.000 0.806 28 E CB -0.335 29.422 29.700 0.096 0.000 0.738 28 E HN 0.608 nan 8.360 nan 0.000 0.459 29 Y N -0.326 119.875 120.300 -0.166 0.000 2.206 29 Y HA -0.192 4.360 4.550 0.003 0.000 0.292 29 Y C 1.620 177.335 175.900 -0.309 0.000 1.123 29 Y CA 1.338 59.257 58.100 -0.302 0.000 1.142 29 Y CB 0.043 38.193 38.460 -0.516 0.000 1.006 29 Y HN -0.047 nan 8.280 nan 0.000 0.518 30 Y N -1.338 118.989 120.300 0.045 0.000 2.230 30 Y HA -0.086 4.466 4.550 0.004 0.000 0.294 30 Y C 2.459 178.301 175.900 -0.098 0.000 1.120 30 Y CA 1.298 59.368 58.100 -0.049 0.000 1.129 30 Y CB -0.991 37.509 38.460 0.066 0.000 1.040 30 Y HN -0.116 nan 8.280 nan 0.000 0.519 31 V N 0.470 120.419 119.914 0.059 0.000 2.220 31 V HA -0.299 3.823 4.120 0.003 0.000 0.246 31 V C 1.679 177.714 176.094 -0.098 0.000 1.049 31 V CA 2.322 64.587 62.300 -0.058 0.000 1.003 31 V CB -0.569 31.101 31.823 -0.255 0.000 0.634 31 V HN 0.284 nan 8.190 nan 0.000 0.444 32 K N -0.845 119.458 120.400 -0.161 0.000 2.374 32 K HA 0.092 4.414 4.320 0.003 0.000 0.196 32 K C 0.177 176.725 176.600 -0.086 0.000 1.023 32 K CA 0.194 56.418 56.287 -0.105 0.000 1.103 32 K CB 0.147 32.579 32.500 -0.112 0.000 0.848 32 K HN 0.358 nan 8.250 nan 0.000 0.528 33 D N 1.654 121.971 120.400 -0.138 0.000 2.737 33 D HA -0.224 4.418 4.640 0.003 0.000 0.233 33 D C -0.390 175.854 176.300 -0.093 0.000 1.155 33 D CA 1.136 55.030 54.000 -0.175 0.000 0.667 33 D CB -0.758 39.988 40.800 -0.091 0.000 1.060 33 D HN 0.388 nan 8.370 nan 0.000 0.427 34 Q N -0.030 119.723 119.800 -0.078 0.000 3.230 34 Q HA 0.191 4.533 4.340 0.003 0.000 0.303 34 Q C -2.544 173.447 176.000 -0.015 0.000 0.884 34 Q CA -1.247 54.532 55.803 -0.040 0.000 0.859 34 Q CB 1.492 30.206 28.738 -0.041 0.000 1.432 34 Q HN 0.006 nan 8.270 nan 0.000 0.403 35 P HA -0.039 nan 4.420 nan 0.000 0.265 35 P C 0.381 177.649 177.300 -0.053 0.000 1.193 35 P CA 0.411 63.518 63.100 0.012 0.000 0.765 35 P CB 1.566 33.312 31.700 0.076 0.000 0.823 36 S N 1.918 117.554 115.700 -0.107 0.000 2.528 36 S HA 0.140 4.612 4.470 0.003 0.000 0.219 36 S C 0.906 175.371 174.600 -0.226 0.000 0.985 36 S CA 0.267 58.392 58.200 -0.126 0.000 0.914 36 S CB -0.556 62.605 63.200 -0.065 0.000 0.776 36 S HN 0.493 nan 8.310 nan 0.000 0.526 37 V N -1.805 117.898 119.914 -0.351 0.000 3.102 37 V HA 0.718 4.840 4.120 0.003 0.000 0.312 37 V C -0.755 175.168 176.094 -0.287 0.000 1.135 37 V CA -1.311 60.770 62.300 -0.364 0.000 1.022 37 V CB 1.479 32.958 31.823 -0.575 0.000 1.056 37 V HN 0.073 nan 8.190 nan 0.000 0.436 38 E N 1.120 121.135 120.200 -0.308 0.000 2.404 38 E HA 0.171 4.523 4.350 0.003 0.000 0.261 38 E C 0.497 176.929 176.600 -0.279 0.000 1.074 38 E CA 0.295 56.521 56.400 -0.290 0.000 0.917 38 E CB 0.844 30.250 29.700 -0.489 0.000 0.965 38 E HN 0.801 nan 8.360 nan 0.000 0.433 39 D N 1.686 122.015 120.400 -0.119 0.000 2.123 39 D HA -0.230 4.412 4.640 0.003 0.000 0.196 39 D C 1.628 177.950 176.300 0.036 0.000 0.992 39 D CA 1.459 55.429 54.000 -0.050 0.000 0.833 39 D CB -0.315 40.501 40.800 0.027 0.000 0.954 39 D HN 0.647 nan 8.370 nan 0.000 0.455 40 Y N -0.178 120.148 120.300 0.042 0.000 2.421 40 Y HA -0.035 4.517 4.550 0.003 0.000 0.292 40 Y C 1.964 177.880 175.900 0.027 0.000 1.136 40 Y CA 0.399 58.520 58.100 0.034 0.000 1.255 40 Y CB -0.785 37.687 38.460 0.019 0.000 0.991 40 Y HN -0.176 nan 8.280 nan 0.000 0.552 41 V N 0.121 119.765 119.914 -0.450 0.000 2.379 41 V HA -0.233 3.889 4.120 0.003 0.000 0.245 41 V C 2.253 178.332 176.094 -0.024 0.000 1.044 41 V CA 1.929 64.060 62.300 -0.282 0.000 1.036 41 V CB -1.081 30.488 31.823 -0.423 0.000 0.664 41 V HN 0.556 nan 8.190 nan 0.000 0.453 42 Y N 1.513 121.749 120.300 -0.108 0.000 2.200 42 Y HA -0.209 4.343 4.550 0.003 0.000 0.290 42 Y C 2.364 178.307 175.900 0.071 0.000 1.137 42 Y CA 1.946 60.060 58.100 0.024 0.000 1.163 42 Y CB -0.224 38.194 38.460 -0.069 0.000 0.988 42 Y HN 0.288 nan 8.280 nan 0.000 0.518 43 D N 0.118 120.606 120.400 0.147 0.000 2.123 43 D HA -0.211 4.431 4.640 0.003 0.000 0.196 43 D C 2.212 178.527 176.300 0.025 0.000 0.992 43 D CA 1.520 55.584 54.000 0.107 0.000 0.833 43 D CB -0.418 40.469 40.800 0.145 0.000 0.954 43 D HN 0.394 nan 8.370 nan 0.000 0.455 44 R N 0.451 120.957 120.500 0.010 0.000 2.081 44 R HA -0.068 4.274 4.340 0.003 0.000 0.235 44 R C 2.419 178.705 176.300 -0.023 0.000 1.131 44 R CA 0.802 56.892 56.100 -0.016 0.000 0.960 44 R CB -0.293 30.025 30.300 0.030 0.000 0.856 44 R HN 0.166 nan 8.270 nan 0.000 0.436 45 L N -0.404 120.801 121.223 -0.031 0.000 2.093 45 L HA -0.168 4.174 4.340 0.003 0.000 0.208 45 L C 2.389 179.199 176.870 -0.100 0.000 1.085 45 L CA 1.183 55.987 54.840 -0.060 0.000 0.755 45 L CB -0.609 41.422 42.059 -0.046 0.000 0.904 45 L HN 0.240 nan 8.230 nan 0.000 0.435 46 Y N 1.383 121.514 120.300 -0.282 0.000 2.128 46 Y HA -0.357 4.195 4.550 0.003 0.000 0.284 46 Y C 2.698 178.533 175.900 -0.108 0.000 1.154 46 Y CA 2.100 60.045 58.100 -0.260 0.000 1.149 46 Y CB -0.083 38.192 38.460 -0.309 0.000 0.976 46 Y HN -0.016 nan 8.280 nan 0.000 0.505 47 K N 1.025 121.452 120.400 0.046 0.000 2.103 47 K HA -0.254 4.068 4.320 0.003 0.000 0.207 47 K C 2.060 178.618 176.600 -0.070 0.000 1.048 47 K CA 2.120 58.409 56.287 0.003 0.000 0.930 47 K CB -0.522 31.981 32.500 0.004 0.000 0.716 47 K HN 0.589 nan 8.250 nan 0.000 0.444 48 E N -0.418 119.736 120.200 -0.076 0.000 2.077 48 E HA -0.194 4.158 4.350 0.003 0.000 0.193 48 E C 1.896 178.438 176.600 -0.096 0.000 0.989 48 E CA 1.223 57.582 56.400 -0.068 0.000 0.800 48 E CB -0.192 29.474 29.700 -0.058 0.000 0.746 48 E HN 0.286 nan 8.360 nan 0.000 0.452 49 L N 0.476 121.601 121.223 -0.163 0.000 2.046 49 L HA -0.161 4.181 4.340 0.003 0.000 0.208 49 L C 2.223 178.981 176.870 -0.187 0.000 1.077 49 L CA 1.366 56.094 54.840 -0.188 0.000 0.747 49 L CB -0.486 41.413 42.059 -0.267 0.000 0.896 49 L HN 0.052 nan 8.230 nan 0.000 0.432 50 V N 0.091 119.846 119.914 -0.264 0.000 2.219 50 V HA -0.372 3.750 4.120 0.003 0.000 0.248 50 V C 2.360 178.416 176.094 -0.063 0.000 1.053 50 V CA 2.151 64.341 62.300 -0.184 0.000 1.009 50 V CB -1.091 30.648 31.823 -0.141 0.000 0.636 50 V HN 0.438 nan 8.190 nan 0.000 0.445 51 D N 0.044 120.423 120.400 -0.036 0.000 2.126 51 D HA -0.190 4.452 4.640 0.003 0.000 0.190 51 D C 2.069 178.398 176.300 0.050 0.000 1.001 51 D CA 1.762 55.767 54.000 0.008 0.000 0.841 51 D CB -0.396 40.410 40.800 0.010 0.000 0.949 51 D HN 0.435 nan 8.370 nan 0.000 0.446 52 I N 1.032 121.634 120.570 0.053 0.000 2.127 52 I HA -0.270 3.902 4.170 0.003 0.000 0.241 52 I C 2.298 178.535 176.117 0.199 0.000 1.075 52 I CA 1.322 62.709 61.300 0.146 0.000 1.334 52 I CB -0.332 37.686 38.000 0.029 0.000 1.040 52 I HN 0.034 nan 8.210 nan 0.000 0.405 53 E N 0.024 120.271 120.200 0.077 0.000 2.209 53 E HA -0.190 4.162 4.350 0.003 0.000 0.196 53 E C 2.030 178.673 176.600 0.071 0.000 0.993 53 E CA 1.640 58.084 56.400 0.072 0.000 0.819 53 E CB -0.093 29.610 29.700 0.006 0.000 0.745 53 E HN 0.503 nan 8.360 nan 0.000 0.477 54 T N 0.747 115.329 114.554 0.048 0.000 2.942 54 T HA -0.067 4.286 4.350 0.003 0.000 0.265 54 T C 1.430 176.119 174.700 -0.018 0.000 1.062 54 T CA 0.851 62.961 62.100 0.018 0.000 1.139 54 T CB -0.005 68.870 68.868 0.012 0.000 0.883 54 T HN 0.224 nan 8.240 nan 0.000 0.468 55 E N -0.006 120.192 120.200 -0.003 0.000 2.250 55 E HA 0.080 4.432 4.350 0.003 0.000 0.192 55 E C -0.315 175.964 176.600 -0.535 0.000 0.986 55 E CA 0.558 56.823 56.400 -0.225 0.000 0.849 55 E CB 0.192 29.814 29.700 -0.130 0.000 0.797 55 E HN 0.444 nan 8.360 nan 0.000 0.482 56 F N 0.743 120.684 119.950 -0.014 0.000 2.584 56 F HA 0.245 4.774 4.527 0.003 0.000 0.328 56 F C -1.879 173.914 175.800 -0.012 0.000 1.407 56 F CA -2.293 55.700 58.000 -0.012 0.000 1.145 56 F CB 1.252 40.243 39.000 -0.015 0.000 1.440 56 F HN -0.120 nan 8.300 nan 0.000 0.580 57 P HA -0.265 nan 4.420 nan 0.000 0.217 57 P C 1.259 178.601 177.300 0.070 0.000 1.151 57 P CA 1.697 64.833 63.100 0.061 0.000 0.849 57 P CB 0.470 32.185 31.700 0.025 0.000 0.787 58 D N -0.137 120.312 120.400 0.083 0.000 2.158 58 D HA -0.151 4.491 4.640 0.003 0.000 0.197 58 D C 1.948 178.288 176.300 0.066 0.000 0.995 58 D CA 0.863 54.906 54.000 0.071 0.000 0.846 58 D CB -0.685 40.164 40.800 0.082 0.000 0.941 58 D HN 0.125 nan 8.370 nan 0.000 0.456 59 L N 0.254 121.529 121.223 0.087 0.000 2.549 59 L HA 0.026 4.368 4.340 0.003 0.000 0.229 59 L C 0.594 177.480 176.870 0.028 0.000 1.158 59 L CA -0.101 54.766 54.840 0.045 0.000 0.842 59 L CB -0.311 41.766 42.059 0.031 0.000 0.952 59 L HN 0.122 nan 8.230 nan 0.000 0.452 60 I N 0.757 121.349 120.570 0.037 0.000 2.598 60 I HA -0.013 4.159 4.170 0.003 0.000 0.284 60 I C 0.680 176.812 176.117 0.024 0.000 1.140 60 I CA 0.432 61.748 61.300 0.026 0.000 1.420 60 I CB 0.595 38.614 38.000 0.032 0.000 1.387 60 I HN 0.146 nan 8.210 nan 0.000 0.553 61 T N 2.676 117.241 114.554 0.019 0.000 2.906 61 T HA 0.394 4.746 4.350 0.003 0.000 0.295 61 T C -2.119 172.597 174.700 0.028 0.000 1.061 61 T CA -1.933 60.179 62.100 0.021 0.000 1.000 61 T CB 2.098 70.974 68.868 0.013 0.000 1.103 61 T HN 0.186 nan 8.240 nan 0.000 0.486 62 P HA -0.151 nan 4.420 nan 0.000 0.216 62 P C 1.063 178.386 177.300 0.039 0.000 1.154 62 P CA 1.416 64.536 63.100 0.034 0.000 0.865 62 P CB 0.004 31.722 31.700 0.029 0.000 0.789 63 D N -1.647 118.773 120.400 0.033 0.000 2.328 63 D HA -0.003 4.639 4.640 0.003 0.000 0.226 63 D C 0.281 176.610 176.300 0.048 0.000 1.066 63 D CA 0.121 54.144 54.000 0.039 0.000 0.861 63 D CB -0.348 40.469 40.800 0.029 0.000 0.912 63 D HN 0.049 nan 8.370 nan 0.000 0.521 64 S N 1.986 117.713 115.700 0.045 0.000 2.531 64 S HA 0.126 4.598 4.470 0.003 0.000 0.279 64 S C -1.224 173.431 174.600 0.091 0.000 1.305 64 S CA -1.175 57.052 58.200 0.045 0.000 1.058 64 S CB 1.447 64.659 63.200 0.020 0.000 0.899 64 S HN -0.095 nan 8.310 nan 0.000 0.493 65 P HA -0.118 nan 4.420 nan 0.000 0.220 65 P C 1.255 178.761 177.300 0.344 0.000 1.144 65 P CA 1.335 64.589 63.100 0.257 0.000 0.800 65 P CB -0.591 31.304 31.700 0.325 0.000 0.772 66 T N -4.284 110.380 114.554 0.182 0.000 3.085 66 T HA -0.007 4.345 4.350 0.003 0.000 0.263 66 T C 1.482 176.287 174.700 0.176 0.000 1.127 66 T CA 0.653 62.861 62.100 0.180 0.000 1.103 66 T CB -0.412 68.436 68.868 -0.033 0.000 0.921 66 T HN 0.070 nan 8.240 nan 0.000 0.510 67 Q N 0.365 120.249 119.800 0.140 0.000 2.194 67 Q HA 0.354 4.696 4.340 0.003 0.000 0.214 67 Q C 0.330 176.397 176.000 0.112 0.000 0.838 67 Q CA 0.023 55.895 55.803 0.116 0.000 0.972 67 Q CB 1.008 29.796 28.738 0.082 0.000 1.131 67 Q HN 0.605 nan 8.270 nan 0.000 0.498 68 R N 0.027 120.606 120.500 0.131 0.000 2.939 68 R HA 0.715 5.057 4.340 0.003 0.000 0.254 68 R C -0.397 175.951 176.300 0.080 0.000 1.123 68 R CA -0.892 55.263 56.100 0.092 0.000 1.020 68 R CB 1.910 32.263 30.300 0.089 0.000 1.206 68 R HN -0.082 nan 8.270 nan 0.000 0.491 69 V N -1.733 118.185 119.914 0.006 0.000 2.789 69 V HA 0.791 4.913 4.120 0.003 0.000 0.311 69 V C 0.559 176.534 176.094 -0.200 0.000 1.073 69 V CA -0.027 62.244 62.300 -0.049 0.000 0.921 69 V CB 1.015 32.809 31.823 -0.047 0.000 1.009 69 V HN 0.999 nan 8.190 nan 0.000 0.426 70 G N 3.015 111.564 108.800 -0.418 0.000 2.627 70 G HA2 0.233 4.196 3.960 0.003 0.000 0.312 70 G HA3 0.233 4.196 3.960 0.003 0.000 0.312 70 G C 0.537 174.886 174.900 -0.918 0.000 1.299 70 G CA 0.666 45.135 45.100 -1.052 0.000 0.989 70 G HN 2.441 nan 8.290 nan 0.000 0.547 71 G N -1.989 106.493 108.800 -0.530 0.000 2.749 71 G HA2 0.628 4.590 3.960 0.003 0.000 0.300 71 G HA3 0.628 4.590 3.960 0.003 0.000 0.300 71 G C -0.823 174.067 174.900 -0.017 0.000 1.352 71 G CA -0.109 44.923 45.100 -0.114 0.000 0.789 71 G HN 0.723 nan 8.290 nan 0.000 0.509 72 K N -0.086 120.356 120.400 0.070 0.000 2.295 72 K HA 0.403 4.725 4.320 0.003 0.000 0.270 72 K C 0.112 176.748 176.600 0.060 0.000 1.011 72 K CA -0.432 55.895 56.287 0.067 0.000 0.953 72 K CB 1.740 34.300 32.500 0.100 0.000 0.956 72 K HN 0.162 nan 8.250 nan 0.000 0.477 73 V N 2.987 122.927 119.914 0.043 0.000 2.763 73 V HA -0.096 4.026 4.120 0.003 0.000 0.306 73 V C 0.311 176.443 176.094 0.064 0.000 1.059 73 V CA -0.115 62.207 62.300 0.037 0.000 1.138 73 V CB 0.514 32.356 31.823 0.031 0.000 0.940 73 V HN 0.479 nan 8.190 nan 0.000 0.489 74 L N 6.158 127.417 121.223 0.061 0.000 2.395 74 L HA 0.239 4.581 4.340 0.003 0.000 0.268 74 L C 1.410 178.398 176.870 0.196 0.000 1.223 74 L CA 1.257 56.166 54.840 0.113 0.000 1.093 74 L CB -0.676 41.436 42.059 0.088 0.000 1.349 74 L HN 0.968 nan 8.230 nan 0.000 0.427 75 S N 3.782 119.564 115.700 0.137 0.000 1.804 75 S HA -0.413 4.059 4.470 0.003 0.000 0.535 75 S C 1.922 176.605 174.600 0.138 0.000 0.917 75 S CA 2.820 61.089 58.200 0.115 0.000 3.364 75 S CB -1.407 61.842 63.200 0.082 0.000 2.342 75 S HN 1.111 nan 8.310 nan 0.000 0.586 76 G N 1.809 110.666 108.800 0.094 0.000 3.062 76 G HA2 -0.303 3.659 3.960 0.003 0.000 0.235 76 G HA3 -0.303 3.659 3.960 0.003 0.000 0.235 76 G C 0.664 175.507 174.900 -0.096 0.000 1.083 76 G CA 1.833 46.919 45.100 -0.023 0.000 0.728 76 G HN 0.530 nan 8.290 nan 0.000 0.669 77 F N 0.270 120.219 119.950 -0.002 0.000 2.399 77 F HA 0.420 4.949 4.527 0.004 0.000 0.313 77 F C 0.888 176.678 175.800 -0.017 0.000 1.202 77 F CA -0.817 57.178 58.000 -0.009 0.000 1.192 77 F CB 0.608 39.605 39.000 -0.005 0.000 1.256 77 F HN 0.044 nan 8.300 nan 0.000 0.558 78 E N 1.579 121.877 120.200 0.164 0.000 2.229 78 E HA 0.141 4.493 4.350 0.003 0.000 0.283 78 E C -0.806 175.829 176.600 0.059 0.000 1.030 78 E CA -0.680 55.761 56.400 0.069 0.000 0.836 78 E CB 0.606 30.320 29.700 0.024 0.000 1.068 78 E HN 0.426 nan 8.360 nan 0.000 0.401 79 K N 1.878 122.293 120.400 0.024 0.000 2.485 79 K HA 0.148 4.471 4.320 0.003 0.000 0.277 79 K C -0.568 175.999 176.600 -0.055 0.000 0.990 79 K CA 0.264 56.544 56.287 -0.012 0.000 0.994 79 K CB 0.731 33.219 32.500 -0.019 0.000 0.906 79 K HN 0.437 nan 8.250 nan 0.000 0.488 80 A N 5.018 127.769 122.820 -0.115 0.000 2.545 80 A HA 0.366 4.688 4.320 0.003 0.000 0.300 80 A C -2.585 174.788 177.584 -0.351 0.000 1.252 80 A CA -1.723 50.204 52.037 -0.184 0.000 0.753 80 A CB 0.654 19.556 19.000 -0.163 0.000 1.144 80 A HN 0.384 nan 8.150 nan 0.000 0.457 81 P HA 0.103 nan 4.420 nan 0.000 0.267 81 P C -0.629 176.476 177.300 -0.324 0.000 1.200 81 P CA 0.450 63.400 63.100 -0.250 0.000 0.772 81 P CB 0.311 31.942 31.700 -0.114 0.000 0.855 82 H N 2.441 121.489 119.070 -0.036 0.000 2.690 82 H HA 0.103 4.660 4.556 0.003 0.000 0.280 82 H C 0.480 175.786 175.328 -0.036 0.000 1.138 82 H CA -0.092 55.935 56.048 -0.036 0.000 1.241 82 H CB 0.313 30.041 29.762 -0.056 0.000 1.394 82 H HN 0.441 nan 8.280 nan 0.000 0.489 83 D N 2.370 122.811 120.400 0.070 0.000 2.177 83 D HA -0.176 4.466 4.640 0.003 0.000 0.189 83 D C 0.607 176.931 176.300 0.040 0.000 1.002 83 D CA 1.397 55.422 54.000 0.041 0.000 0.845 83 D CB 0.192 41.016 40.800 0.040 0.000 0.960 83 D HN 0.497 nan 8.370 nan 0.000 0.447 84 I N 2.426 123.029 120.570 0.056 0.000 2.325 84 I HA 0.207 4.379 4.170 0.003 0.000 0.291 84 I C -2.026 174.092 176.117 0.001 0.000 1.019 84 I CA -2.183 59.138 61.300 0.035 0.000 1.302 84 I CB 1.141 39.183 38.000 0.069 0.000 1.401 84 I HN -0.075 nan 8.210 nan 0.000 0.485 85 P HA 0.132 nan 4.420 nan 0.000 0.272 85 P C -0.963 176.122 177.300 -0.359 0.000 1.230 85 P CA -0.215 62.726 63.100 -0.265 0.000 0.788 85 P CB 0.922 32.353 31.700 -0.449 0.000 0.949 86 M N 1.270 120.598 119.600 -0.453 0.000 2.472 86 M HA 0.397 4.879 4.480 0.003 0.000 0.331 86 M C -0.435 175.652 176.300 -0.354 0.000 1.170 86 M CA -0.475 54.644 55.300 -0.302 0.000 1.009 86 M CB 1.331 33.696 32.600 -0.392 0.000 1.672 86 M HN 0.343 nan 8.290 nan 0.000 0.453 87 Y N -0.908 119.393 120.300 0.002 0.000 2.968 87 Y HA 0.643 5.194 4.550 0.002 0.000 0.316 87 Y C 0.447 176.361 175.900 0.023 0.000 1.359 87 Y CA -0.758 57.362 58.100 0.034 0.000 1.107 87 Y CB 0.883 39.418 38.460 0.125 0.000 1.374 87 Y HN 0.637 nan 8.280 nan 0.000 0.621 88 S N -0.834 115.010 115.700 0.239 0.000 2.786 88 S HA 0.803 5.276 4.470 0.003 0.000 0.302 88 S C -1.586 173.042 174.600 0.047 0.000 1.080 88 S CA -0.541 57.725 58.200 0.109 0.000 0.925 88 S CB 0.575 63.827 63.200 0.088 0.000 1.325 88 S HN 0.440 nan 8.310 nan 0.000 0.576 89 L N 1.937 123.150 121.223 -0.018 0.000 2.445 89 L HA 0.487 4.829 4.340 0.003 0.000 0.262 89 L C -1.066 175.745 176.870 -0.098 0.000 0.974 89 L CA -1.043 53.734 54.840 -0.105 0.000 0.822 89 L CB 2.176 44.144 42.059 -0.153 0.000 1.339 89 L HN 0.590 nan 8.230 nan 0.000 0.409 90 N N 1.776 120.403 118.700 -0.123 0.000 2.497 90 N HA 0.135 4.877 4.740 0.003 0.000 0.268 90 N C -1.002 174.412 175.510 -0.160 0.000 1.171 90 N CA -0.151 52.851 53.050 -0.081 0.000 0.948 90 N CB 0.971 39.424 38.487 -0.056 0.000 1.069 90 N HN 0.456 nan 8.380 nan 0.000 0.460 91 D N 0.132 120.445 120.400 -0.145 0.000 2.229 91 D HA 0.567 5.209 4.640 0.003 0.000 0.249 91 D C 0.534 176.591 176.300 -0.404 0.000 1.027 91 D CA -0.235 53.566 54.000 -0.331 0.000 0.923 91 D CB 1.677 42.251 40.800 -0.377 0.000 1.174 91 D HN 0.493 nan 8.370 nan 0.000 0.443 92 G N -0.491 107.913 108.800 -0.659 0.000 2.563 92 G HA2 0.512 4.474 3.960 0.003 0.000 0.302 92 G HA3 0.512 4.474 3.960 0.003 0.000 0.302 92 G C -0.860 173.454 174.900 -0.977 0.000 1.301 92 G CA -0.566 44.228 45.100 -0.509 0.000 0.965 92 G HN 0.374 nan 8.290 nan 0.000 0.480 93 F N 0.395 120.193 119.950 -0.253 0.000 2.876 93 F HA 0.286 4.816 4.527 0.004 0.000 0.344 93 F C 1.339 177.050 175.800 -0.147 0.000 1.029 93 F CA 0.051 57.842 58.000 -0.348 0.000 1.154 93 F CB 0.999 39.917 39.000 -0.137 0.000 1.040 93 F HN 0.512 nan 8.300 nan 0.000 0.576 94 S N -0.668 115.171 115.700 0.231 0.000 2.634 94 S HA 0.356 4.829 4.470 0.003 0.000 0.296 94 S C 0.673 175.516 174.600 0.405 0.000 1.104 94 S CA -0.796 57.600 58.200 0.325 0.000 0.920 94 S CB 2.461 65.764 63.200 0.172 0.000 1.111 94 S HN 0.112 nan 8.310 nan 0.000 0.493 95 K N 0.641 121.148 120.400 0.179 0.000 2.103 95 K HA -0.187 4.135 4.320 0.003 0.000 0.207 95 K C 1.909 178.443 176.600 -0.109 0.000 1.048 95 K CA 1.835 57.934 56.287 -0.314 0.000 0.930 95 K CB -0.267 31.632 32.500 -1.002 0.000 0.716 95 K HN 0.797 nan 8.250 nan 0.000 0.444 96 E N 0.516 120.673 120.200 -0.071 0.000 2.038 96 E HA -0.236 4.116 4.350 0.003 0.000 0.195 96 E C 1.451 178.137 176.600 0.144 0.000 1.000 96 E CA 1.745 58.139 56.400 -0.010 0.000 0.803 96 E CB -0.018 29.671 29.700 -0.020 0.000 0.750 96 E HN 0.339 nan 8.360 nan 0.000 0.448 97 D N 0.631 121.128 120.400 0.163 0.000 2.133 97 D HA -0.218 4.424 4.640 0.003 0.000 0.192 97 D C 1.990 178.424 176.300 0.224 0.000 1.001 97 D CA 1.135 55.241 54.000 0.176 0.000 0.844 97 D CB -0.200 40.684 40.800 0.141 0.000 0.944 97 D HN 0.274 nan 8.370 nan 0.000 0.447 98 I N 0.304 121.044 120.570 0.284 0.000 2.142 98 I HA -0.220 3.952 4.170 0.003 0.000 0.240 98 I C 2.429 178.706 176.117 0.267 0.000 1.078 98 I CA 0.855 62.317 61.300 0.270 0.000 1.343 98 I CB -1.343 36.858 38.000 0.336 0.000 1.046 98 I HN -0.078 nan 8.210 nan 0.000 0.405 99 F N 1.501 121.489 119.950 0.063 0.000 2.091 99 F HA -0.237 4.293 4.527 0.004 0.000 0.299 99 F C 2.659 178.494 175.800 0.058 0.000 1.103 99 F CA 1.677 59.695 58.000 0.030 0.000 1.228 99 F CB -1.060 37.913 39.000 -0.045 0.000 0.984 99 F HN 0.060 nan 8.300 nan 0.000 0.477 100 A N -0.134 122.841 122.820 0.258 0.000 1.873 100 A HA -0.284 4.038 4.320 0.003 0.000 0.218 100 A C 2.170 179.839 177.584 0.142 0.000 1.193 100 A CA 1.825 53.962 52.037 0.167 0.000 0.629 100 A CB -1.599 17.491 19.000 0.150 0.000 0.826 100 A HN 0.423 nan 8.150 nan 0.000 0.447 101 F N 1.073 121.042 119.950 0.032 0.000 2.043 101 F HA -0.329 4.200 4.527 0.004 0.000 0.297 101 F C 2.006 177.805 175.800 -0.002 0.000 1.118 101 F CA 2.658 60.657 58.000 -0.002 0.000 1.202 101 F CB -0.474 38.503 39.000 -0.037 0.000 0.965 101 F HN 0.395 nan 8.300 nan 0.000 0.482 102 D N -0.350 119.999 120.400 -0.085 0.000 2.149 102 D HA -0.214 4.428 4.640 0.003 0.000 0.198 102 D C 1.958 178.188 176.300 -0.117 0.000 0.990 102 D CA 1.911 55.824 54.000 -0.146 0.000 0.839 102 D CB -0.185 40.564 40.800 -0.085 0.000 0.948 102 D HN 0.596 nan 8.370 nan 0.000 0.460 103 E N -0.321 119.838 120.200 -0.068 0.000 2.028 103 E HA -0.136 4.216 4.350 0.003 0.000 0.191 103 E C 2.432 178.989 176.600 -0.072 0.000 0.988 103 E CA 0.638 57.014 56.400 -0.040 0.000 0.799 103 E CB -0.047 29.659 29.700 0.010 0.000 0.755 103 E HN 0.287 nan 8.360 nan 0.000 0.447 104 R N 0.628 121.072 120.500 -0.093 0.000 2.103 104 R HA -0.149 4.193 4.340 0.003 0.000 0.242 104 R C 2.473 178.684 176.300 -0.149 0.000 1.142 104 R CA 1.322 57.361 56.100 -0.101 0.000 0.960 104 R CB -0.593 29.653 30.300 -0.090 0.000 0.858 104 R HN 0.076 nan 8.270 nan 0.000 0.439 105 V N 1.047 120.802 119.914 -0.264 0.000 2.237 105 V HA -0.262 3.860 4.120 0.003 0.000 0.245 105 V C 2.363 178.380 176.094 -0.128 0.000 1.046 105 V CA 1.800 63.956 62.300 -0.239 0.000 1.007 105 V CB -0.521 31.100 31.823 -0.337 0.000 0.638 105 V HN 0.315 nan 8.190 nan 0.000 0.445 106 R N -0.159 120.281 120.500 -0.099 0.000 2.127 106 R HA -0.179 4.163 4.340 0.003 0.000 0.238 106 R C 2.386 178.650 176.300 -0.060 0.000 1.134 106 R CA 1.455 57.512 56.100 -0.072 0.000 0.975 106 R CB -0.308 29.962 30.300 -0.050 0.000 0.865 106 R HN 0.538 nan 8.270 nan 0.000 0.447 107 K N 0.233 120.598 120.400 -0.057 0.000 1.984 107 K HA -0.052 4.270 4.320 0.003 0.000 0.209 107 K C 2.232 178.808 176.600 -0.041 0.000 1.046 107 K CA 1.286 57.548 56.287 -0.042 0.000 0.934 107 K CB -0.202 32.277 32.500 -0.034 0.000 0.717 107 K HN 0.113 nan 8.250 nan 0.000 0.438 108 A N 1.490 124.281 122.820 -0.048 0.000 1.940 108 A HA -0.164 4.158 4.320 0.003 0.000 0.219 108 A C 1.960 179.521 177.584 -0.038 0.000 1.176 108 A CA 1.439 53.453 52.037 -0.038 0.000 0.631 108 A CB -0.415 18.561 19.000 -0.041 0.000 0.814 108 A HN 0.159 nan 8.150 nan 0.000 0.446 109 I N -1.246 119.293 120.570 -0.051 0.000 3.226 109 I HA 0.088 4.260 4.170 0.003 0.000 0.277 109 I C 1.772 177.860 176.117 -0.049 0.000 1.243 109 I CA 1.134 62.402 61.300 -0.053 0.000 1.459 109 I CB -1.543 36.412 38.000 -0.075 0.000 1.093 109 I HN 0.517 nan 8.210 nan 0.000 0.453 110 G N 3.049 111.822 108.800 -0.046 0.000 2.198 110 G HA2 -0.288 3.674 3.960 0.003 0.000 0.257 110 G HA3 -0.288 3.674 3.960 0.003 0.000 0.257 110 G C 0.194 175.068 174.900 -0.044 0.000 1.042 110 G CA 0.763 45.840 45.100 -0.039 0.000 0.791 110 G HN 0.637 nan 8.290 nan 0.000 0.502 111 K N -2.815 117.552 120.400 -0.054 0.000 2.894 111 K HA 0.449 4.771 4.320 0.003 0.000 0.293 111 K C -3.485 173.069 176.600 -0.077 0.000 1.091 111 K CA -1.651 54.601 56.287 -0.058 0.000 0.865 111 K CB 0.092 32.557 32.500 -0.058 0.000 1.441 111 K HN -0.058 nan 8.250 nan 0.000 0.361 112 P HA 0.010 nan 4.420 nan 0.000 0.265 112 P C -0.781 176.430 177.300 -0.147 0.000 1.187 112 P CA -0.448 62.598 63.100 -0.090 0.000 0.766 112 P CB 0.658 32.317 31.700 -0.068 0.000 0.820 113 V N -0.216 119.557 119.914 -0.235 0.000 2.876 113 V HA 0.888 5.010 4.120 0.003 0.000 0.312 113 V C -0.408 175.353 176.094 -0.557 0.000 1.085 113 V CA -1.329 60.746 62.300 -0.375 0.000 0.945 113 V CB 1.769 33.322 31.823 -0.451 0.000 1.017 113 V HN 0.598 nan 8.190 nan 0.000 0.428 114 A N 3.277 125.827 122.820 -0.451 0.000 2.271 114 A HA 0.873 5.195 4.320 0.003 0.000 0.288 114 A C -1.092 176.182 177.584 -0.517 0.000 1.094 114 A CA -0.374 51.441 52.037 -0.371 0.000 0.828 114 A CB 0.499 19.366 19.000 -0.222 0.000 1.091 114 A HN 1.057 nan 8.150 nan 0.000 0.493 115 Y N -1.152 119.109 120.300 -0.066 0.000 2.477 115 Y HA 0.451 5.003 4.550 0.004 0.000 0.347 115 Y C 0.041 175.897 175.900 -0.074 0.000 0.981 115 Y CA -0.649 57.428 58.100 -0.038 0.000 1.033 115 Y CB 1.879 40.341 38.460 0.003 0.000 1.245 115 Y HN 0.740 nan 8.280 nan 0.000 0.455 116 C N 3.818 123.192 119.300 0.124 0.000 2.265 116 C HA 0.667 5.129 4.460 0.003 0.000 0.332 116 C C -0.159 174.819 174.990 -0.020 0.000 1.248 116 C CA -0.569 58.488 59.018 0.065 0.000 1.727 116 C CB -1.991 25.808 27.740 0.099 0.000 2.348 116 C HN 0.876 nan 8.230 nan 0.000 0.519 117 C N 6.482 125.670 119.300 -0.187 0.000 2.295 117 C HA 0.649 5.111 4.460 0.003 0.000 0.331 117 C C -0.048 174.724 174.990 -0.364 0.000 1.280 117 C CA -0.384 58.383 59.018 -0.419 0.000 1.746 117 C CB -0.391 26.743 27.740 -1.009 0.000 2.328 117 C HN 0.855 nan 8.230 nan 0.000 0.521 118 E N 1.864 121.954 120.200 -0.183 0.000 2.369 118 E HA 0.527 4.879 4.350 0.003 0.000 0.270 118 E C -1.190 175.352 176.600 -0.097 0.000 0.909 118 E CA -0.775 55.551 56.400 -0.123 0.000 0.775 118 E CB 1.427 31.035 29.700 -0.154 0.000 1.270 118 E HN 0.489 nan 8.360 nan 0.000 0.445 119 L N 1.569 122.696 121.223 -0.160 0.000 2.397 119 L HA 0.246 4.588 4.340 0.003 0.000 0.271 119 L C 0.411 177.157 176.870 -0.207 0.000 1.148 119 L CA -0.252 54.474 54.840 -0.191 0.000 0.825 119 L CB 0.276 42.204 42.059 -0.219 0.000 1.117 119 L HN 0.387 nan 8.230 nan 0.000 0.456 120 K N 4.192 124.476 120.400 -0.194 0.000 2.219 120 K HA 0.228 4.550 4.320 0.003 0.000 0.280 120 K C -0.368 176.174 176.600 -0.097 0.000 1.104 120 K CA -0.684 55.490 56.287 -0.188 0.000 0.925 120 K CB 0.257 32.640 32.500 -0.196 0.000 1.261 120 K HN 0.376 nan 8.250 nan 0.000 0.445 121 I N 3.542 124.070 120.570 -0.070 0.000 2.581 121 I HA -0.080 4.092 4.170 0.003 0.000 0.285 121 I C 0.400 176.552 176.117 0.058 0.000 1.129 121 I CA 0.161 61.470 61.300 0.014 0.000 1.397 121 I CB 0.179 38.217 38.000 0.064 0.000 1.399 121 I HN 0.617 nan 8.210 nan 0.000 0.537 122 D N 6.078 126.516 120.400 0.063 0.000 2.455 122 D HA 0.453 5.095 4.640 0.003 0.000 0.234 122 D C 0.418 176.789 176.300 0.118 0.000 1.224 122 D CA 0.214 54.260 54.000 0.076 0.000 0.999 122 D CB 0.170 41.002 40.800 0.053 0.000 1.072 122 D HN 0.784 nan 8.370 nan 0.000 0.514 123 G N 1.679 110.566 108.800 0.144 0.000 2.933 123 G HA2 0.411 4.373 3.960 0.003 0.000 0.203 123 G HA3 0.411 4.373 3.960 0.003 0.000 0.203 123 G C -1.472 173.505 174.900 0.129 0.000 1.170 123 G CA -0.573 44.627 45.100 0.166 0.000 0.880 123 G HN 0.345 nan 8.290 nan 0.000 0.573 124 L N 0.993 122.286 121.223 0.117 0.000 2.325 124 L HA 0.831 5.173 4.340 0.003 0.000 0.278 124 L C 0.598 177.530 176.870 0.103 0.000 1.023 124 L CA -0.753 54.138 54.840 0.084 0.000 0.811 124 L CB 1.396 43.476 42.059 0.035 0.000 1.249 124 L HN 0.820 nan 8.230 nan 0.000 0.431 125 A N 6.353 129.233 122.820 0.099 0.000 2.409 125 A HA 0.612 4.934 4.320 0.003 0.000 0.267 125 A C -0.357 177.258 177.584 0.051 0.000 1.127 125 A CA -0.242 51.855 52.037 0.100 0.000 0.795 125 A CB -0.499 18.558 19.000 0.095 0.000 1.061 125 A HN 0.739 nan 8.150 nan 0.000 0.502 126 I N -0.734 119.853 120.570 0.028 0.000 2.865 126 I HA 0.776 4.948 4.170 0.003 0.000 0.302 126 I C -0.391 175.728 176.117 0.002 0.000 1.140 126 I CA -0.675 60.636 61.300 0.018 0.000 1.021 126 I CB 2.426 40.436 38.000 0.016 0.000 1.233 126 I HN 0.379 nan 8.210 nan 0.000 0.427 127 S N 4.841 120.575 115.700 0.056 0.000 2.605 127 S HA 0.729 5.201 4.470 0.003 0.000 0.308 127 S C -0.928 173.749 174.600 0.130 0.000 1.113 127 S CA -0.610 57.633 58.200 0.071 0.000 1.049 127 S CB 0.956 64.226 63.200 0.117 0.000 1.001 127 S HN 0.556 nan 8.310 nan 0.000 0.480 128 L N 4.556 125.865 121.223 0.143 0.000 2.322 128 L HA 0.641 4.983 4.340 0.003 0.000 0.281 128 L C 0.232 177.268 176.870 0.277 0.000 1.014 128 L CA -0.751 54.255 54.840 0.275 0.000 0.815 128 L CB 1.624 43.882 42.059 0.333 0.000 1.247 128 L HN 0.494 nan 8.230 nan 0.000 0.421 129 R N 2.488 123.100 120.500 0.187 0.000 2.295 129 R HA 0.470 4.812 4.340 0.003 0.000 0.324 129 R C -1.776 174.525 176.300 0.003 0.000 0.968 129 R CA -0.483 55.690 56.100 0.121 0.000 0.837 129 R CB 0.967 31.286 30.300 0.032 0.000 1.133 129 R HN 0.468 nan 8.270 nan 0.000 0.450 130 Y N 2.182 122.600 120.300 0.197 0.000 2.341 130 Y HA 0.266 4.817 4.550 0.003 0.000 0.338 130 Y C -0.301 175.658 175.900 0.098 0.000 0.965 130 Y CA -0.659 57.546 58.100 0.175 0.000 1.108 130 Y CB 2.221 40.797 38.460 0.194 0.000 1.180 130 Y HN 0.452 nan 8.280 nan 0.000 0.458 131 E N 3.199 123.507 120.200 0.180 0.000 2.141 131 E HA 0.267 4.619 4.350 0.003 0.000 0.259 131 E C -0.675 175.990 176.600 0.108 0.000 0.883 131 E CA -0.576 55.891 56.400 0.112 0.000 0.744 131 E CB 0.567 30.298 29.700 0.050 0.000 1.150 131 E HN 0.780 nan 8.360 nan 0.000 0.420 132 N N 2.208 120.970 118.700 0.103 0.000 2.815 132 N HA -0.222 4.520 4.740 0.003 0.000 0.249 132 N C 0.621 176.183 175.510 0.086 0.000 1.114 132 N CA 0.084 53.180 53.050 0.077 0.000 0.717 132 N CB -0.758 37.761 38.487 0.053 0.000 1.074 132 N HN 0.901 nan 8.380 nan 0.000 0.555 133 G N -1.783 107.091 108.800 0.124 0.000 2.159 133 G HA2 -0.291 3.671 3.960 0.003 0.000 0.256 133 G HA3 -0.291 3.671 3.960 0.003 0.000 0.256 133 G C -0.025 175.007 174.900 0.221 0.000 0.977 133 G CA 0.302 45.464 45.100 0.103 0.000 0.652 133 G HN 0.407 nan 8.290 nan 0.000 0.531 134 V N 1.165 121.243 119.914 0.273 0.000 2.384 134 V HA 0.525 4.647 4.120 0.003 0.000 0.287 134 V C 0.434 176.670 176.094 0.236 0.000 1.020 134 V CA -0.894 61.557 62.300 0.251 0.000 0.850 134 V CB 1.616 33.504 31.823 0.108 0.000 0.987 134 V HN 0.366 nan 8.190 nan 0.000 0.436 135 F N 5.907 125.825 119.950 -0.053 0.000 2.518 135 F HA 0.168 4.697 4.527 0.003 0.000 0.375 135 F C 1.154 176.775 175.800 -0.299 0.000 1.097 135 F CA -0.001 57.645 58.000 -0.589 0.000 1.108 135 F CB 0.914 39.673 39.000 -0.401 0.000 1.078 135 F HN 0.495 nan 8.300 nan 0.000 0.564 136 V N 3.288 122.898 119.914 -0.506 0.000 3.212 136 V HA 0.370 4.493 4.120 0.003 0.000 0.244 136 V C 0.424 176.163 176.094 -0.592 0.000 1.151 136 V CA 0.097 62.131 62.300 -0.444 0.000 1.119 136 V CB 0.019 31.721 31.823 -0.203 0.000 0.838 136 V HN 0.736 nan 8.190 nan 0.000 0.470 137 R N -0.228 119.892 120.500 -0.633 0.000 2.651 137 R HA 0.645 4.987 4.340 0.003 0.000 0.278 137 R C -0.873 175.277 176.300 -0.250 0.000 1.010 137 R CA 0.030 55.860 56.100 -0.450 0.000 0.896 137 R CB 2.182 32.364 30.300 -0.197 0.000 1.211 137 R HN 0.482 nan 8.270 nan 0.000 0.456 138 G N 1.260 109.991 108.800 -0.116 0.000 2.609 138 G HA2 0.712 4.674 3.960 0.003 0.000 0.308 138 G HA3 0.712 4.674 3.960 0.003 0.000 0.308 138 G C -1.578 173.374 174.900 0.087 0.000 1.369 138 G CA -0.313 44.892 45.100 0.177 0.000 0.958 138 G HN 0.656 nan 8.290 nan 0.000 0.499 139 A N 1.780 124.663 122.820 0.105 0.000 2.515 139 A HA 0.944 5.266 4.320 0.003 0.000 0.296 139 A C 0.344 177.992 177.584 0.106 0.000 1.094 139 A CA -0.323 51.764 52.037 0.082 0.000 0.718 139 A CB 1.431 20.472 19.000 0.069 0.000 1.307 139 A HN 1.367 nan 8.150 nan 0.000 0.408 140 T N -1.369 113.223 114.554 0.062 0.000 2.847 140 T HA 0.369 4.721 4.350 0.003 0.000 0.279 140 T C 1.155 175.931 174.700 0.128 0.000 0.984 140 T CA -0.349 61.777 62.100 0.043 0.000 0.988 140 T CB 1.020 69.860 68.868 -0.047 0.000 1.040 140 T HN 0.739 nan 8.240 nan 0.000 0.528 141 R N 0.444 120.971 120.500 0.045 0.000 2.090 141 R HA 0.060 4.402 4.340 0.003 0.000 0.228 141 R C 1.733 178.060 176.300 0.046 0.000 1.110 141 R CA 1.453 57.539 56.100 -0.024 0.000 0.973 141 R CB -1.347 28.916 30.300 -0.062 0.000 0.869 141 R HN 1.055 nan 8.270 nan 0.000 0.440 142 G N 1.230 110.039 108.800 0.016 0.000 2.629 142 G HA2 -0.422 3.540 3.960 0.003 0.000 0.313 142 G HA3 -0.422 3.540 3.960 0.003 0.000 0.313 142 G C 0.043 174.895 174.900 -0.079 0.000 1.217 142 G CA 0.808 45.903 45.100 -0.008 0.000 0.994 142 G HN 0.642 nan 8.290 nan 0.000 0.549 143 D N 0.987 121.364 120.400 -0.038 0.000 2.525 143 D HA 0.444 5.086 4.640 0.003 0.000 0.229 143 D C 1.593 177.848 176.300 -0.074 0.000 1.202 143 D CA 0.971 54.925 54.000 -0.076 0.000 0.828 143 D CB -0.105 40.672 40.800 -0.039 0.000 1.008 143 D HN 2.096 nan 8.370 nan 0.000 0.493 144 G N 0.264 109.016 108.800 -0.081 0.000 2.284 144 G HA2 -0.391 3.571 3.960 0.003 0.000 0.247 144 G HA3 -0.391 3.571 3.960 0.003 0.000 0.247 144 G C 1.201 176.050 174.900 -0.085 0.000 1.012 144 G CA 1.082 46.081 45.100 -0.168 0.000 0.618 144 G HN 0.730 nan 8.290 nan 0.000 0.521 145 T N -3.105 111.480 114.554 0.050 0.000 2.987 145 T HA 0.558 4.910 4.350 0.003 0.000 0.248 145 T C 0.426 175.196 174.700 0.118 0.000 0.997 145 T CA 1.007 63.152 62.100 0.075 0.000 1.013 145 T CB 0.847 69.709 68.868 -0.010 0.000 1.077 145 T HN 0.994 nan 8.240 nan 0.000 0.483 146 V N 1.791 121.761 119.914 0.093 0.000 2.488 146 V HA 0.781 4.903 4.120 0.003 0.000 0.293 146 V C 0.601 176.687 176.094 -0.013 0.000 1.027 146 V CA -0.710 61.561 62.300 -0.049 0.000 0.862 146 V CB 1.019 32.817 31.823 -0.041 0.000 1.008 146 V HN 0.604 nan 8.190 nan 0.000 0.428 147 G N 3.548 112.269 108.800 -0.131 0.000 2.702 147 G HA2 0.733 4.695 3.960 0.003 0.000 0.254 147 G HA3 0.733 4.695 3.960 0.003 0.000 0.254 147 G C -0.822 174.043 174.900 -0.059 0.000 1.380 147 G CA -0.526 44.595 45.100 0.035 0.000 1.042 147 G HN 0.618 nan 8.290 nan 0.000 0.557 148 E N -0.548 119.620 120.200 -0.054 0.000 2.183 148 E HA 0.218 4.570 4.350 0.003 0.000 0.271 148 E C -0.683 175.901 176.600 -0.027 0.000 0.919 148 E CA -0.484 55.881 56.400 -0.058 0.000 0.781 148 E CB 2.213 31.791 29.700 -0.204 0.000 1.140 148 E HN 0.501 nan 8.360 nan 0.000 0.402 149 N N 3.355 122.085 118.700 0.051 0.000 2.405 149 N HA 0.122 4.864 4.740 0.003 0.000 0.260 149 N C 0.027 175.637 175.510 0.166 0.000 1.152 149 N CA -0.079 53.006 53.050 0.058 0.000 0.948 149 N CB 0.288 38.792 38.487 0.028 0.000 1.111 149 N HN 0.515 nan 8.380 nan 0.000 0.485 150 I N 0.724 121.361 120.570 0.112 0.000 3.569 150 I HA 0.244 4.416 4.170 0.003 0.000 0.334 150 I C 0.737 176.930 176.117 0.126 0.000 1.570 150 I CA -0.606 60.798 61.300 0.174 0.000 1.082 150 I CB 0.500 38.550 38.000 0.083 0.000 1.323 150 I HN 0.291 nan 8.210 nan 0.000 0.489 151 T N 0.415 114.998 114.554 0.049 0.000 2.665 151 T HA -0.201 4.151 4.350 0.003 0.000 0.268 151 T C 1.574 176.303 174.700 0.048 0.000 1.035 151 T CA 2.260 64.341 62.100 -0.032 0.000 1.151 151 T CB -0.082 68.615 68.868 -0.286 0.000 0.862 151 T HN 0.457 nan 8.240 nan 0.000 0.438 152 E N 1.571 121.789 120.200 0.031 0.000 2.026 152 E HA -0.158 4.194 4.350 0.003 0.000 0.206 152 E C 2.294 178.944 176.600 0.082 0.000 1.028 152 E CA 1.372 57.797 56.400 0.041 0.000 0.845 152 E CB -0.394 29.320 29.700 0.024 0.000 0.772 152 E HN 0.345 nan 8.360 nan 0.000 0.462 153 N N 0.105 118.868 118.700 0.104 0.000 2.137 153 N HA -0.184 4.558 4.740 0.003 0.000 0.190 153 N C 1.979 177.544 175.510 0.092 0.000 1.017 153 N CA 1.023 54.131 53.050 0.098 0.000 0.859 153 N CB -0.379 38.184 38.487 0.127 0.000 1.002 153 N HN 0.209 nan 8.380 nan 0.000 0.428 154 L N 0.865 122.169 121.223 0.136 0.000 2.131 154 L HA -0.096 4.246 4.340 0.003 0.000 0.210 154 L C 2.245 179.196 176.870 0.134 0.000 1.092 154 L CA 0.924 55.849 54.840 0.142 0.000 0.759 154 L CB -0.240 41.975 42.059 0.260 0.000 0.903 154 L HN 0.123 nan 8.230 nan 0.000 0.435 155 R N -0.519 120.101 120.500 0.200 0.000 2.293 155 R HA -0.113 4.229 4.340 0.003 0.000 0.219 155 R C 2.059 178.395 176.300 0.061 0.000 1.091 155 R CA 1.530 57.724 56.100 0.158 0.000 1.004 155 R CB -0.365 30.027 30.300 0.153 0.000 0.865 155 R HN 0.474 nan 8.270 nan 0.000 0.469 156 T N -2.840 111.739 114.554 0.041 0.000 3.129 156 T HA 0.105 4.458 4.350 0.003 0.000 0.251 156 T C 0.613 175.301 174.700 -0.019 0.000 1.117 156 T CA -0.094 62.012 62.100 0.010 0.000 1.034 156 T CB 0.241 69.115 68.868 0.010 0.000 0.968 156 T HN -0.177 nan 8.240 nan 0.000 0.526 157 V N 2.611 122.506 119.914 -0.032 0.000 2.318 157 V HA 0.411 4.533 4.120 0.003 0.000 0.271 157 V C 1.618 177.663 176.094 -0.082 0.000 1.030 157 V CA -0.943 61.313 62.300 -0.073 0.000 0.844 157 V CB 0.863 32.630 31.823 -0.095 0.000 1.015 157 V HN 0.362 nan 8.190 nan 0.000 0.460 158 R N 3.803 124.255 120.500 -0.080 0.000 2.134 158 R HA -0.230 4.112 4.340 0.003 0.000 0.248 158 R C 2.316 178.561 176.300 -0.093 0.000 1.143 158 R CA 2.514 58.569 56.100 -0.076 0.000 0.957 158 R CB -0.201 30.058 30.300 -0.069 0.000 0.867 158 R HN 0.844 nan 8.270 nan 0.000 0.441 159 S N -0.539 115.091 115.700 -0.116 0.000 2.440 159 S HA -0.045 4.427 4.470 0.003 0.000 0.238 159 S C 0.873 175.405 174.600 -0.113 0.000 1.010 159 S CA 0.755 58.883 58.200 -0.120 0.000 0.972 159 S CB -0.207 62.898 63.200 -0.159 0.000 0.774 159 S HN 0.093 nan 8.310 nan 0.000 0.501 160 V N 5.755 125.591 119.914 -0.129 0.000 2.397 160 V HA 0.225 4.347 4.120 0.003 0.000 0.262 160 V C -1.895 174.092 176.094 -0.179 0.000 1.047 160 V CA -1.796 60.403 62.300 -0.169 0.000 1.003 160 V CB -0.091 31.573 31.823 -0.266 0.000 1.037 160 V HN 0.374 nan 8.190 nan 0.000 0.480 161 P HA 0.123 nan 4.420 nan 0.000 0.271 161 P C 0.554 177.832 177.300 -0.036 0.000 1.220 161 P CA -0.178 62.814 63.100 -0.179 0.000 0.768 161 P CB 1.066 32.539 31.700 -0.378 0.000 0.848 162 M N 1.817 121.430 119.600 0.022 0.000 2.388 162 M HA 0.055 4.538 4.480 0.003 0.000 0.265 162 M C 1.130 177.551 176.300 0.201 0.000 1.088 162 M CA 1.060 56.450 55.300 0.150 0.000 1.134 162 M CB -0.550 32.112 32.600 0.103 0.000 1.384 162 M HN 0.415 nan 8.290 nan 0.000 0.447 163 R N 0.696 121.241 120.500 0.075 0.000 2.502 163 R HA 0.510 4.852 4.340 0.003 0.000 0.298 163 R C -0.922 175.316 176.300 -0.104 0.000 1.018 163 R CA -0.312 55.812 56.100 0.040 0.000 0.899 163 R CB 1.640 31.954 30.300 0.022 0.000 1.181 163 R HN 0.113 nan 8.270 nan 0.000 0.444 164 L N 1.591 122.701 121.223 -0.188 0.000 2.444 164 L HA 0.106 4.448 4.340 0.003 0.000 0.251 164 L C 1.984 178.744 176.870 -0.183 0.000 1.247 164 L CA 0.184 54.824 54.840 -0.333 0.000 0.825 164 L CB 0.495 42.315 42.059 -0.399 0.000 1.129 164 L HN 0.792 nan 8.230 nan 0.000 0.527 165 T N -3.654 110.795 114.554 -0.175 0.000 3.014 165 T HA 0.028 4.380 4.350 0.003 0.000 0.263 165 T C 0.553 175.212 174.700 -0.068 0.000 1.078 165 T CA 0.344 62.383 62.100 -0.103 0.000 1.135 165 T CB 0.056 68.870 68.868 -0.091 0.000 0.895 165 T HN 0.365 nan 8.240 nan 0.000 0.480 166 E N 2.394 122.551 120.200 -0.071 0.000 2.187 166 E HA 0.377 4.729 4.350 0.003 0.000 0.268 166 E C -2.636 173.950 176.600 -0.024 0.000 0.896 166 E CA -2.891 53.488 56.400 -0.036 0.000 0.766 166 E CB 1.946 31.631 29.700 -0.025 0.000 1.142 166 E HN 0.031 nan 8.360 nan 0.000 0.408 167 P HA 0.063 nan 4.420 nan 0.000 0.232 167 P C -0.396 176.922 177.300 0.030 0.000 1.738 167 P CA 0.194 63.304 63.100 0.017 0.000 0.948 167 P CB -0.800 30.909 31.700 0.016 0.000 1.943 168 I N -2.963 117.626 120.570 0.031 0.000 2.822 168 I HA 0.581 4.753 4.170 0.003 0.000 0.312 168 I C -0.394 175.774 176.117 0.084 0.000 1.011 168 I CA -1.173 60.155 61.300 0.047 0.000 1.105 168 I CB 2.001 40.021 38.000 0.034 0.000 1.291 168 I HN -0.265 nan 8.210 nan 0.000 0.474 169 S N 3.297 119.050 115.700 0.089 0.000 2.498 169 S HA 0.644 5.116 4.470 0.003 0.000 0.324 169 S C -0.352 174.321 174.600 0.121 0.000 1.071 169 S CA -0.584 57.687 58.200 0.119 0.000 1.113 169 S CB 1.038 64.292 63.200 0.090 0.000 0.976 169 S HN 0.628 nan 8.310 nan 0.000 0.462 170 V N 1.088 121.105 119.914 0.172 0.000 3.114 170 V HA 0.708 4.830 4.120 0.003 0.000 0.308 170 V C -1.206 175.005 176.094 0.195 0.000 1.168 170 V CA -1.101 61.284 62.300 0.140 0.000 1.015 170 V CB 2.207 34.082 31.823 0.087 0.000 1.050 170 V HN 0.685 nan 8.190 nan 0.000 0.433 171 E N 1.662 121.932 120.200 0.115 0.000 2.331 171 E HA 0.574 4.926 4.350 0.003 0.000 0.243 171 E C -0.579 176.038 176.600 0.028 0.000 0.925 171 E CA -0.530 55.939 56.400 0.116 0.000 0.760 171 E CB 2.138 31.898 29.700 0.100 0.000 1.254 171 E HN 0.951 nan 8.360 nan 0.000 0.419 172 V N 0.598 120.499 119.914 -0.021 0.000 3.093 172 V HA 0.726 4.848 4.120 0.003 0.000 0.320 172 V C -0.271 175.732 176.094 -0.151 0.000 1.093 172 V CA -0.880 61.311 62.300 -0.181 0.000 1.016 172 V CB 1.793 33.328 31.823 -0.481 0.000 1.096 172 V HN 0.415 nan 8.190 nan 0.000 0.452 173 R N 0.221 120.599 120.500 -0.203 0.000 2.795 173 R HA 0.927 5.269 4.340 0.003 0.000 0.275 173 R C 0.118 176.126 176.300 -0.486 0.000 0.981 173 R CA 0.340 56.319 56.100 -0.203 0.000 0.917 173 R CB 1.988 32.254 30.300 -0.056 0.000 1.202 173 R HN 1.365 nan 8.270 nan 0.000 0.469 174 G N 0.097 108.568 108.800 -0.548 0.000 2.588 174 G HA2 0.424 4.386 3.960 0.003 0.000 0.281 174 G HA3 0.424 4.386 3.960 0.003 0.000 0.281 174 G C -1.556 173.114 174.900 -0.384 0.000 1.223 174 G CA -0.340 44.122 45.100 -1.064 0.000 0.871 174 G HN 0.409 nan 8.290 nan 0.000 0.492 175 E N -1.615 118.536 120.200 -0.082 0.000 2.312 175 E HA 0.605 4.958 4.350 0.003 0.000 0.267 175 E C -1.402 175.294 176.600 0.160 0.000 0.894 175 E CA -0.539 55.972 56.400 0.185 0.000 0.773 175 E CB 2.304 32.246 29.700 0.402 0.000 1.241 175 E HN 0.656 nan 8.360 nan 0.000 0.432 176 C N 5.180 124.561 119.300 0.136 0.000 2.369 176 C HA 0.830 5.292 4.460 0.003 0.000 0.322 176 C C -1.397 173.669 174.990 0.127 0.000 1.258 176 C CA -0.349 58.703 59.018 0.057 0.000 1.487 176 C CB -1.039 26.689 27.740 -0.020 0.000 2.165 176 C HN 0.678 nan 8.230 nan 0.000 0.483 177 Y N 2.813 123.093 120.300 -0.035 0.000 2.698 177 Y HA 0.779 5.331 4.550 0.003 0.000 0.332 177 Y C -0.717 175.175 175.900 -0.013 0.000 1.119 177 Y CA -1.929 56.169 58.100 -0.003 0.000 1.109 177 Y CB 1.262 39.747 38.460 0.042 0.000 1.308 177 Y HN 0.580 nan 8.280 nan 0.000 0.499 178 M N 3.217 122.896 119.600 0.132 0.000 2.046 178 M HA 0.516 4.998 4.480 0.003 0.000 0.309 178 M C -2.929 173.534 176.300 0.272 0.000 0.935 178 M CA -2.052 53.286 55.300 0.063 0.000 0.915 178 M CB 1.493 34.144 32.600 0.084 0.000 1.474 178 M HN 0.447 nan 8.290 nan 0.000 0.415 179 P HA -0.032 nan 4.420 nan 0.000 0.264 179 P C -0.186 177.268 177.300 0.256 0.000 1.179 179 P CA 0.360 63.687 63.100 0.378 0.000 0.763 179 P CB 0.536 32.410 31.700 0.290 0.000 0.806 180 K N 1.711 122.234 120.400 0.205 0.000 2.097 180 K HA -0.337 3.985 4.320 0.003 0.000 0.214 180 K C 1.925 178.639 176.600 0.191 0.000 1.052 180 K CA 1.964 58.335 56.287 0.141 0.000 0.932 180 K CB -0.303 32.237 32.500 0.067 0.000 0.716 180 K HN 0.441 nan 8.250 nan 0.000 0.455 181 Q N 1.145 121.036 119.800 0.151 0.000 1.935 181 Q HA -0.228 4.115 4.340 0.003 0.000 0.212 181 Q C 2.128 178.208 176.000 0.132 0.000 1.008 181 Q CA 2.946 58.823 55.803 0.124 0.000 0.868 181 Q CB -0.587 28.209 28.738 0.097 0.000 0.946 181 Q HN 0.412 nan 8.270 nan 0.000 0.418 182 S N -0.642 115.130 115.700 0.119 0.000 2.402 182 S HA -0.214 4.258 4.470 0.003 0.000 0.233 182 S C 1.917 176.579 174.600 0.103 0.000 1.030 182 S CA 1.314 59.565 58.200 0.084 0.000 1.003 182 S CB -0.988 62.242 63.200 0.051 0.000 0.813 182 S HN 0.490 nan 8.310 nan 0.000 0.477 183 F N 2.773 122.738 119.950 0.024 0.000 2.134 183 F HA -0.080 4.449 4.527 0.004 0.000 0.299 183 F C 2.201 178.029 175.800 0.046 0.000 1.097 183 F CA 1.441 59.456 58.000 0.024 0.000 1.264 183 F CB -0.513 38.512 39.000 0.041 0.000 1.001 183 F HN 0.064 nan 8.300 nan 0.000 0.479 184 V N 0.927 120.984 119.914 0.239 0.000 2.220 184 V HA -0.355 3.767 4.120 0.003 0.000 0.246 184 V C 2.780 178.873 176.094 -0.002 0.000 1.049 184 V CA 2.003 64.380 62.300 0.128 0.000 1.003 184 V CB -1.828 30.077 31.823 0.138 0.000 0.634 184 V HN 0.503 nan 8.190 nan 0.000 0.444 185 A N 0.197 123.028 122.820 0.019 0.000 1.852 185 A HA -0.289 4.033 4.320 0.003 0.000 0.217 185 A C 2.175 179.736 177.584 -0.039 0.000 1.215 185 A CA 2.602 54.638 52.037 -0.003 0.000 0.641 185 A CB -0.979 18.028 19.000 0.010 0.000 0.838 185 A HN 0.451 nan 8.150 nan 0.000 0.450 186 L N 1.304 122.488 121.223 -0.064 0.000 2.013 186 L HA -0.335 4.007 4.340 0.003 0.000 0.239 186 L C 2.144 178.980 176.870 -0.056 0.000 1.100 186 L CA 3.299 58.096 54.840 -0.071 0.000 0.826 186 L CB -1.156 40.824 42.059 -0.132 0.000 0.921 186 L HN 0.731 nan 8.230 nan 0.000 0.445 187 N N -0.255 118.364 118.700 -0.134 0.000 2.453 187 N HA -0.212 4.530 4.740 0.003 0.000 0.183 187 N C 1.446 176.915 175.510 -0.068 0.000 1.041 187 N CA 1.528 54.531 53.050 -0.079 0.000 0.900 187 N CB -0.825 37.577 38.487 -0.141 0.000 0.961 187 N HN 0.825 nan 8.380 nan 0.000 0.443 188 E N 0.294 120.455 120.200 -0.064 0.000 2.152 188 E HA -0.175 4.177 4.350 0.003 0.000 0.192 188 E C 1.826 178.414 176.600 -0.020 0.000 0.983 188 E CA 0.836 57.219 56.400 -0.029 0.000 0.818 188 E CB -0.301 29.392 29.700 -0.011 0.000 0.758 188 E HN 0.585 nan 8.360 nan 0.000 0.467 189 E N 1.306 121.494 120.200 -0.020 0.000 2.072 189 E HA -0.168 4.184 4.350 0.003 0.000 0.191 189 E C 2.223 178.816 176.600 -0.011 0.000 0.985 189 E CA 0.721 57.115 56.400 -0.011 0.000 0.801 189 E CB 0.046 29.742 29.700 -0.006 0.000 0.750 189 E HN 0.207 nan 8.360 nan 0.000 0.452 190 R N 0.338 120.831 120.500 -0.013 0.000 2.159 190 R HA -0.115 4.227 4.340 0.003 0.000 0.237 190 R C 2.281 178.560 176.300 -0.033 0.000 1.131 190 R CA 1.236 57.324 56.100 -0.022 0.000 0.982 190 R CB -0.062 30.219 30.300 -0.031 0.000 0.868 190 R HN 0.211 nan 8.270 nan 0.000 0.453 191 E N 1.056 121.237 120.200 -0.031 0.000 2.047 191 E HA -0.185 4.167 4.350 0.003 0.000 0.191 191 E C 1.660 178.249 176.600 -0.020 0.000 0.987 191 E CA 1.202 57.586 56.400 -0.028 0.000 0.799 191 E CB -0.068 29.619 29.700 -0.021 0.000 0.752 191 E HN 0.477 nan 8.360 nan 0.000 0.449 192 E N 0.638 120.830 120.200 -0.015 0.000 2.455 192 E HA -0.106 4.246 4.350 0.003 0.000 0.202 192 E C 0.932 177.526 176.600 -0.011 0.000 1.045 192 E CA 0.430 56.824 56.400 -0.010 0.000 0.872 192 E CB -0.010 29.686 29.700 -0.007 0.000 0.792 192 E HN 0.171 nan 8.360 nan 0.000 0.542 193 N N -0.632 118.059 118.700 -0.015 0.000 2.171 193 N HA 0.065 4.807 4.740 0.003 0.000 0.212 193 N C 0.694 176.191 175.510 -0.022 0.000 1.184 193 N CA 0.684 53.725 53.050 -0.016 0.000 0.888 193 N CB 1.700 40.179 38.487 -0.014 0.000 1.038 193 N HN 0.195 nan 8.380 nan 0.000 0.517 194 G N 1.405 110.190 108.800 -0.026 0.000 2.176 194 G HA2 -0.240 3.722 3.960 0.003 0.000 0.252 194 G HA3 -0.240 3.722 3.960 0.003 0.000 0.252 194 G C -0.140 174.733 174.900 -0.045 0.000 1.024 194 G CA 0.063 45.144 45.100 -0.031 0.000 0.755 194 G HN 0.168 nan 8.290 nan 0.000 0.507 195 Q N 0.485 120.251 119.800 -0.057 0.000 2.222 195 Q HA 0.355 4.697 4.340 0.003 0.000 0.252 195 Q C -0.315 175.611 176.000 -0.123 0.000 0.926 195 Q CA -0.613 55.136 55.803 -0.090 0.000 0.899 195 Q CB 1.007 29.690 28.738 -0.092 0.000 1.250 195 Q HN 0.355 nan 8.270 nan 0.000 0.441 196 D N 2.571 122.873 120.400 -0.164 0.000 2.346 196 D HA 0.078 4.720 4.640 0.003 0.000 0.267 196 D C 0.552 176.691 176.300 -0.268 0.000 1.320 196 D CA 0.108 53.999 54.000 -0.182 0.000 0.951 196 D CB -0.377 40.313 40.800 -0.184 0.000 1.079 196 D HN 0.391 nan 8.370 nan 0.000 0.509 197 I N -1.601 118.867 120.570 -0.170 0.000 3.055 197 I HA -0.064 4.108 4.170 0.003 0.000 0.308 197 I C 0.171 176.183 176.117 -0.176 0.000 1.224 197 I CA -0.001 61.211 61.300 -0.147 0.000 1.443 197 I CB 0.073 38.041 38.000 -0.054 0.000 1.318 197 I HN 0.001 nan 8.210 nan 0.000 0.577 198 F N 3.802 123.690 119.950 -0.104 0.000 2.471 198 F HA 0.336 4.865 4.527 0.003 0.000 0.353 198 F C 1.574 177.443 175.800 0.115 0.000 1.113 198 F CA 0.566 58.556 58.000 -0.017 0.000 1.262 198 F CB 1.143 40.119 39.000 -0.040 0.000 1.146 198 F HN 0.738 nan 8.300 nan 0.000 0.578 199 A N 3.314 126.320 122.820 0.310 0.000 1.829 199 A HA -0.147 4.175 4.320 0.003 0.000 0.216 199 A C 0.494 178.314 177.584 0.393 0.000 1.207 199 A CA 1.998 54.194 52.037 0.264 0.000 0.622 199 A CB -0.805 18.300 19.000 0.176 0.000 0.846 199 A HN 0.864 nan 8.150 nan 0.000 0.447 200 N N -3.003 115.912 118.700 0.359 0.000 2.469 200 N HA 0.510 5.252 4.740 0.003 0.000 0.286 200 N C -2.753 172.839 175.510 0.136 0.000 1.275 200 N CA -1.957 51.188 53.050 0.159 0.000 0.790 200 N CB 0.566 39.085 38.487 0.054 0.000 1.446 200 N HN -0.191 nan 8.380 nan 0.000 0.501 201 P HA -0.268 nan 4.420 nan 0.000 0.216 201 P C 1.230 178.567 177.300 0.063 0.000 1.154 201 P CA 1.925 64.888 63.100 -0.228 0.000 0.865 201 P CB 0.133 31.634 31.700 -0.331 0.000 0.789 202 R N -0.075 120.452 120.500 0.044 0.000 2.083 202 R HA -0.120 4.222 4.340 0.003 0.000 0.237 202 R C 1.822 178.142 176.300 0.033 0.000 1.137 202 R CA 2.057 58.191 56.100 0.058 0.000 0.951 202 R CB -1.797 28.546 30.300 0.072 0.000 0.851 202 R HN 0.122 nan 8.270 nan 0.000 0.434 203 N N 0.254 118.999 118.700 0.075 0.000 2.396 203 N HA -0.034 4.708 4.740 0.003 0.000 0.180 203 N C 1.356 176.934 175.510 0.113 0.000 1.028 203 N CA 1.293 54.394 53.050 0.085 0.000 0.893 203 N CB 0.014 38.596 38.487 0.159 0.000 0.967 203 N HN 0.485 nan 8.380 nan 0.000 0.440 204 A N 0.877 123.683 122.820 -0.023 0.000 1.898 204 A HA 0.207 4.529 4.320 0.003 0.000 0.214 204 A C 2.347 179.654 177.584 -0.462 0.000 1.183 204 A CA 1.303 52.889 52.037 -0.750 0.000 0.622 204 A CB -0.537 18.163 19.000 -0.499 0.000 0.824 204 A HN 0.251 nan 8.150 nan 0.000 0.444 205 A N 0.056 122.783 122.820 -0.155 0.000 1.898 205 A HA 0.198 4.520 4.320 0.003 0.000 0.216 205 A C 2.471 180.005 177.584 -0.084 0.000 1.181 205 A CA 1.990 53.970 52.037 -0.095 0.000 0.620 205 A CB -0.946 18.053 19.000 -0.001 0.000 0.819 205 A HN 0.937 nan 8.150 nan 0.000 0.442 206 A N -0.403 122.379 122.820 -0.065 0.000 1.858 206 A HA 0.138 4.460 4.320 0.003 0.000 0.216 206 A C 2.441 180.003 177.584 -0.035 0.000 1.190 206 A CA 1.874 53.878 52.037 -0.057 0.000 0.617 206 A CB -1.488 17.458 19.000 -0.089 0.000 0.827 206 A HN 0.787 nan 8.150 nan 0.000 0.443 207 G N -0.939 107.870 108.800 0.015 0.000 2.448 207 G HA2 -0.083 3.879 3.960 0.003 0.000 0.219 207 G HA3 -0.083 3.879 3.960 0.003 0.000 0.219 207 G C 1.718 176.666 174.900 0.080 0.000 1.127 207 G CA 1.372 46.547 45.100 0.125 0.000 0.766 207 G HN 0.489 nan 8.290 nan 0.000 0.552 208 S N 0.263 115.945 115.700 -0.030 0.000 2.336 208 S HA 0.076 4.548 4.470 0.003 0.000 0.216 208 S C 2.155 176.764 174.600 0.014 0.000 1.032 208 S CA 0.406 58.591 58.200 -0.025 0.000 0.973 208 S CB -0.288 62.847 63.200 -0.107 0.000 0.888 208 S HN 0.261 nan 8.310 nan 0.000 0.455 209 L N 0.907 122.122 121.223 -0.013 0.000 2.456 209 L HA 0.023 4.365 4.340 0.003 0.000 0.224 209 L C 1.924 178.794 176.870 -0.001 0.000 1.148 209 L CA 0.893 55.733 54.840 0.000 0.000 0.825 209 L CB -0.250 41.792 42.059 -0.029 0.000 0.937 209 L HN 0.165 nan 8.230 nan 0.000 0.450 210 R N -0.819 119.677 120.500 -0.008 0.000 2.427 210 R HA 0.054 4.396 4.340 0.003 0.000 0.262 210 R C 0.359 176.829 176.300 0.284 0.000 0.943 210 R CA -0.283 55.779 56.100 -0.063 0.000 1.081 210 R CB 0.212 30.433 30.300 -0.132 0.000 1.166 210 R HN 0.093 nan 8.270 nan 0.000 0.534 211 Q N 1.101 121.059 119.800 0.264 0.000 2.304 211 Q HA 0.057 4.399 4.340 0.003 0.000 0.260 211 Q C 0.853 177.027 176.000 0.289 0.000 0.965 211 Q CA 0.260 56.206 55.803 0.238 0.000 0.898 211 Q CB 0.949 29.768 28.738 0.136 0.000 1.196 211 Q HN 0.197 nan 8.270 nan 0.000 0.402 212 L N 1.987 123.280 121.223 0.116 0.000 2.093 212 L HA -0.033 4.309 4.340 0.003 0.000 0.208 212 L C 0.380 177.187 176.870 -0.106 0.000 1.085 212 L CA 0.815 55.550 54.840 -0.174 0.000 0.755 212 L CB -0.010 41.904 42.059 -0.242 0.000 0.904 212 L HN 0.760 nan 8.230 nan 0.000 0.435 213 D N -0.774 119.610 120.400 -0.026 0.000 2.316 213 D HA -0.013 4.629 4.640 0.003 0.000 0.245 213 D C 1.320 177.627 176.300 0.011 0.000 1.171 213 D CA 0.062 54.051 54.000 -0.018 0.000 0.856 213 D CB 1.228 42.023 40.800 -0.009 0.000 1.090 213 D HN 0.069 nan 8.370 nan 0.000 0.476 214 T N 1.577 116.134 114.554 0.005 0.000 3.035 214 T HA -0.092 4.260 4.350 0.003 0.000 0.268 214 T C 1.574 176.282 174.700 0.013 0.000 1.109 214 T CA 0.483 62.595 62.100 0.020 0.000 1.119 214 T CB -0.067 68.811 68.868 0.017 0.000 0.900 214 T HN 0.193 nan 8.240 nan 0.000 0.503 215 K N 1.127 121.530 120.400 0.005 0.000 2.057 215 K HA 0.090 4.412 4.320 0.003 0.000 0.207 215 K C 2.131 178.736 176.600 0.008 0.000 1.049 215 K CA 1.185 57.474 56.287 0.003 0.000 0.931 215 K CB -0.453 32.046 32.500 -0.001 0.000 0.714 215 K HN 0.499 nan 8.250 nan 0.000 0.440 216 I N 0.468 121.047 120.570 0.015 0.000 2.406 216 I HA -0.193 3.979 4.170 0.003 0.000 0.249 216 I C 2.200 178.329 176.117 0.020 0.000 1.122 216 I CA 0.487 61.800 61.300 0.021 0.000 1.431 216 I CB -0.163 37.858 38.000 0.034 0.000 1.087 216 I HN -0.184 nan 8.210 nan 0.000 0.424 217 V N 1.305 121.233 119.914 0.024 0.000 2.343 217 V HA -0.289 3.833 4.120 0.003 0.000 0.247 217 V C 2.778 178.872 176.094 0.000 0.000 1.051 217 V CA 1.933 64.243 62.300 0.018 0.000 1.036 217 V CB -1.110 30.735 31.823 0.036 0.000 0.654 217 V HN 0.490 nan 8.190 nan 0.000 0.451 218 A N -0.143 122.679 122.820 0.003 0.000 2.032 218 A HA -0.249 4.073 4.320 0.003 0.000 0.221 218 A C 2.214 179.790 177.584 -0.014 0.000 1.165 218 A CA 1.989 54.022 52.037 -0.006 0.000 0.645 218 A CB -0.383 18.616 19.000 -0.002 0.000 0.807 218 A HN 0.620 nan 8.150 nan 0.000 0.453 219 K N -1.387 119.006 120.400 -0.011 0.000 2.379 219 K HA 0.117 4.439 4.320 0.003 0.000 0.194 219 K C 1.695 178.282 176.600 -0.022 0.000 1.031 219 K CA -0.170 56.109 56.287 -0.014 0.000 1.037 219 K CB 0.139 32.635 32.500 -0.006 0.000 0.824 219 K HN 0.132 nan 8.250 nan 0.000 0.516 220 R N 1.455 121.937 120.500 -0.029 0.000 2.189 220 R HA -0.047 4.295 4.340 0.003 0.000 0.223 220 R C -0.040 176.221 176.300 -0.065 0.000 1.092 220 R CA 0.422 56.492 56.100 -0.050 0.000 0.989 220 R CB -1.082 29.180 30.300 -0.064 0.000 0.876 220 R HN 0.328 nan 8.270 nan 0.000 0.457 221 N N -0.032 118.628 118.700 -0.066 0.000 2.385 221 N HA -0.194 4.549 4.740 0.003 0.000 0.290 221 N C -1.555 173.878 175.510 -0.129 0.000 1.440 221 N CA 0.381 53.382 53.050 -0.083 0.000 0.633 221 N CB -0.883 37.569 38.487 -0.058 0.000 0.927 221 N HN 0.132 nan 8.380 nan 0.000 0.496 222 L N 1.474 122.594 121.223 -0.172 0.000 2.327 222 L HA 0.707 5.049 4.340 0.003 0.000 0.258 222 L C 0.451 177.095 176.870 -0.376 0.000 1.024 222 L CA -1.087 53.588 54.840 -0.276 0.000 0.825 222 L CB 2.033 43.966 42.059 -0.209 0.000 1.386 222 L HN 0.556 nan 8.230 nan 0.000 0.417 223 N N -0.854 117.448 118.700 -0.663 0.000 3.102 223 N HA 0.699 5.441 4.740 0.003 0.000 0.299 223 N C -1.514 173.609 175.510 -0.644 0.000 1.482 223 N CA -0.095 52.548 53.050 -0.677 0.000 0.785 223 N CB 2.578 40.567 38.487 -0.830 0.000 1.680 223 N HN 0.786 nan 8.380 nan 0.000 0.594 224 T N -2.489 111.780 114.554 -0.474 0.000 2.792 224 T HA 0.687 5.040 4.350 0.003 0.000 0.303 224 T C -1.379 173.108 174.700 -0.355 0.000 1.310 224 T CA -0.621 61.329 62.100 -0.250 0.000 1.007 224 T CB 1.072 69.854 68.868 -0.142 0.000 1.335 224 T HN 0.285 nan 8.240 nan 0.000 0.504 225 F N 0.895 120.886 119.950 0.067 0.000 2.653 225 F HA 0.495 5.024 4.527 0.003 0.000 0.327 225 F C -0.845 174.872 175.800 -0.137 0.000 1.195 225 F CA -1.244 56.762 58.000 0.011 0.000 0.993 225 F CB 1.968 40.992 39.000 0.040 0.000 1.259 225 F HN 0.326 nan 8.300 nan 0.000 0.478 226 L N 4.649 125.882 121.223 0.016 0.000 2.289 226 L HA 0.289 4.631 4.340 0.003 0.000 0.285 226 L C -0.046 176.704 176.870 -0.200 0.000 1.049 226 L CA -0.299 54.365 54.840 -0.294 0.000 0.804 226 L CB 0.743 42.573 42.059 -0.382 0.000 1.195 226 L HN 0.815 nan 8.230 nan 0.000 0.428 227 Y N -0.082 120.196 120.300 -0.038 0.000 2.666 227 Y HA 0.304 4.855 4.550 0.003 0.000 0.260 227 Y C 0.508 176.412 175.900 0.007 0.000 1.089 227 Y CA -0.585 57.501 58.100 -0.024 0.000 1.246 227 Y CB 0.796 39.249 38.460 -0.010 0.000 1.353 227 Y HN 0.488 nan 8.280 nan 0.000 0.558 228 T N 1.422 116.013 114.554 0.062 0.000 3.011 228 T HA 0.514 4.866 4.350 0.003 0.000 0.303 228 T C -1.378 173.299 174.700 -0.037 0.000 0.997 228 T CA -0.476 61.708 62.100 0.139 0.000 1.007 228 T CB 1.273 70.336 68.868 0.324 0.000 1.017 228 T HN 0.026 nan 8.240 nan 0.000 0.443 229 V N 5.830 125.686 119.914 -0.097 0.000 2.368 229 V HA 0.549 4.671 4.120 0.003 0.000 0.266 229 V C 1.360 177.362 176.094 -0.154 0.000 1.045 229 V CA 0.245 62.361 62.300 -0.308 0.000 0.899 229 V CB 0.272 31.633 31.823 -0.770 0.000 1.006 229 V HN 1.110 nan 8.190 nan 0.000 0.470 230 A N 3.867 126.660 122.820 -0.045 0.000 1.862 230 A HA 0.062 4.384 4.320 0.003 0.000 0.211 230 A C 1.182 178.846 177.584 0.134 0.000 1.220 230 A CA 0.687 52.777 52.037 0.088 0.000 0.616 230 A CB -0.056 18.996 19.000 0.086 0.000 0.878 230 A HN 0.698 nan 8.150 nan 0.000 0.453 231 D N -0.946 119.503 120.400 0.080 0.000 2.493 231 D HA 0.385 5.027 4.640 0.003 0.000 0.235 231 D C 0.257 176.623 176.300 0.110 0.000 1.117 231 D CA -0.780 53.294 54.000 0.123 0.000 0.930 231 D CB -0.411 40.445 40.800 0.094 0.000 1.010 231 D HN 0.244 nan 8.370 nan 0.000 0.514 232 F N 2.371 122.294 119.950 -0.045 0.000 2.214 232 F HA -0.168 4.364 4.527 0.007 0.000 0.302 232 F C 2.254 178.045 175.800 -0.015 0.000 1.063 232 F CA 1.305 59.273 58.000 -0.054 0.000 1.319 232 F CB -0.220 38.719 39.000 -0.101 0.000 1.046 232 F HN 0.594 nan 8.300 nan 0.000 0.505 233 G N 0.673 109.569 108.800 0.161 0.000 2.651 233 G HA2 -0.362 3.600 3.960 0.003 0.000 0.315 233 G HA3 -0.362 3.600 3.960 0.003 0.000 0.315 233 G C -1.167 173.797 174.900 0.108 0.000 1.258 233 G CA 0.331 45.495 45.100 0.105 0.000 1.002 233 G HN 0.266 nan 8.290 nan 0.000 0.551 234 P HA 0.172 nan 4.420 nan 0.000 0.245 234 P C 1.177 178.533 177.300 0.094 0.000 1.203 234 P CA 0.372 63.516 63.100 0.074 0.000 0.792 234 P CB 0.071 31.802 31.700 0.051 0.000 0.997 235 M N 1.505 121.169 119.600 0.106 0.000 2.234 235 M HA -0.038 4.444 4.480 0.003 0.000 0.326 235 M C 1.287 177.725 176.300 0.230 0.000 1.077 235 M CA 0.848 56.221 55.300 0.121 0.000 1.052 235 M CB 0.253 32.859 32.600 0.009 0.000 1.607 235 M HN -0.149 nan 8.290 nan 0.000 0.445 236 K N 1.284 121.797 120.400 0.189 0.000 2.934 236 K HA 0.444 4.766 4.320 0.003 0.000 0.210 236 K C -0.688 176.040 176.600 0.212 0.000 1.122 236 K CA -0.237 56.155 56.287 0.175 0.000 1.033 236 K CB -0.014 32.545 32.500 0.098 0.000 0.779 236 K HN 0.596 nan 8.250 nan 0.000 0.459 237 A N 1.463 124.490 122.820 0.344 0.000 2.409 237 A HA 0.310 4.632 4.320 0.003 0.000 0.262 237 A C 0.476 178.365 177.584 0.509 0.000 1.113 237 A CA -0.351 51.925 52.037 0.399 0.000 0.790 237 A CB 0.441 19.703 19.000 0.437 0.000 1.046 237 A HN 0.367 nan 8.150 nan 0.000 0.496 238 K N 0.491 121.128 120.400 0.396 0.000 2.354 238 K HA 0.091 4.413 4.320 0.003 0.000 0.194 238 K C 0.231 177.030 176.600 0.333 0.000 1.038 238 K CA 1.008 57.526 56.287 0.384 0.000 1.052 238 K CB 0.420 33.012 32.500 0.153 0.000 0.861 238 K HN 0.869 nan 8.250 nan 0.000 0.535 239 T N -2.903 111.688 114.554 0.062 0.000 2.900 239 T HA 0.117 4.470 4.350 0.003 0.000 0.303 239 T C 0.642 174.970 174.700 -0.621 0.000 1.142 239 T CA -0.821 60.961 62.100 -0.530 0.000 1.007 239 T CB 2.243 70.990 68.868 -0.202 0.000 1.156 239 T HN -0.157 nan 8.240 nan 0.000 0.490 240 Q N 1.036 120.301 119.800 -0.893 0.000 2.077 240 Q HA -0.104 4.238 4.340 0.003 0.000 0.206 240 Q C 1.578 177.552 176.000 -0.042 0.000 0.989 240 Q CA 2.267 57.856 55.803 -0.356 0.000 0.853 240 Q CB -0.822 27.784 28.738 -0.220 0.000 0.907 240 Q HN 0.796 nan 8.270 nan 0.000 0.418 241 F N 0.718 120.584 119.950 -0.141 0.000 2.250 241 F HA -0.157 4.372 4.527 0.003 0.000 0.301 241 F C 1.653 177.440 175.800 -0.022 0.000 1.077 241 F CA 1.790 59.750 58.000 -0.067 0.000 1.348 241 F CB 0.097 39.051 39.000 -0.076 0.000 1.040 241 F HN 0.232 nan 8.300 nan 0.000 0.509 242 E N 0.065 120.325 120.200 0.099 0.000 2.033 242 E HA -0.127 4.225 4.350 0.003 0.000 0.189 242 E C 2.458 179.080 176.600 0.037 0.000 0.979 242 E CA 0.824 57.273 56.400 0.081 0.000 0.802 242 E CB -0.505 29.285 29.700 0.150 0.000 0.763 242 E HN 0.424 nan 8.360 nan 0.000 0.449 243 A N 1.770 124.663 122.820 0.121 0.000 1.927 243 A HA -0.225 4.097 4.320 0.003 0.000 0.220 243 A C 2.246 179.822 177.584 -0.013 0.000 1.185 243 A CA 1.364 53.462 52.037 0.102 0.000 0.639 243 A CB -0.917 18.231 19.000 0.247 0.000 0.820 243 A HN 0.158 nan 8.150 nan 0.000 0.451 244 L N -1.100 120.086 121.223 -0.062 0.000 2.127 244 L HA -0.242 4.100 4.340 0.003 0.000 0.211 244 L C 2.566 179.371 176.870 -0.109 0.000 1.089 244 L CA 1.824 56.601 54.840 -0.105 0.000 0.757 244 L CB -0.611 41.334 42.059 -0.191 0.000 0.899 244 L HN 0.504 nan 8.230 nan 0.000 0.434 245 E N -0.268 119.852 120.200 -0.133 0.000 2.076 245 E HA -0.216 4.136 4.350 0.003 0.000 0.190 245 E C 2.067 178.649 176.600 -0.031 0.000 0.979 245 E CA 0.786 57.132 56.400 -0.090 0.000 0.807 245 E CB 0.085 29.728 29.700 -0.094 0.000 0.761 245 E HN 0.428 nan 8.360 nan 0.000 0.454 246 E N 0.977 121.167 120.200 -0.017 0.000 2.031 246 E HA -0.188 4.164 4.350 0.003 0.000 0.193 246 E C 2.090 178.696 176.600 0.010 0.000 0.994 246 E CA 0.806 57.206 56.400 0.001 0.000 0.800 246 E CB -0.005 29.698 29.700 0.005 0.000 0.752 246 E HN 0.148 nan 8.360 nan 0.000 0.447 247 L N 0.393 121.613 121.223 -0.004 0.000 2.081 247 L HA -0.226 4.117 4.340 0.003 0.000 0.212 247 L C 2.741 179.696 176.870 0.140 0.000 1.080 247 L CA 1.305 56.176 54.840 0.051 0.000 0.754 247 L CB -0.513 41.499 42.059 -0.079 0.000 0.893 247 L HN 0.196 nan 8.230 nan 0.000 0.433 248 S N -0.449 115.285 115.700 0.056 0.000 2.356 248 S HA -0.213 4.259 4.470 0.003 0.000 0.223 248 S C 2.144 176.760 174.600 0.026 0.000 1.032 248 S CA 1.341 59.570 58.200 0.049 0.000 1.005 248 S CB -0.134 63.072 63.200 0.010 0.000 0.867 248 S HN 0.449 nan 8.310 nan 0.000 0.449 249 A N 2.046 124.873 122.820 0.011 0.000 1.877 249 A HA -0.004 4.318 4.320 0.003 0.000 0.216 249 A C 1.955 179.518 177.584 -0.034 0.000 1.186 249 A CA 1.522 53.554 52.037 -0.009 0.000 0.620 249 A CB -0.784 18.213 19.000 -0.004 0.000 0.822 249 A HN 0.579 nan 8.150 nan 0.000 0.443 250 I N -0.639 119.920 120.570 -0.018 0.000 2.800 250 I HA -0.109 4.063 4.170 0.003 0.000 0.266 250 I C 1.796 177.760 176.117 -0.254 0.000 1.249 250 I CA 1.508 62.757 61.300 -0.084 0.000 1.458 250 I CB -1.879 36.128 38.000 0.012 0.000 1.093 250 I HN 0.612 nan 8.210 nan 0.000 0.466 251 G N -0.257 108.417 108.800 -0.210 0.000 2.175 251 G HA2 -0.214 3.748 3.960 0.003 0.000 0.182 251 G HA3 -0.214 3.748 3.960 0.003 0.000 0.182 251 G C 0.111 174.792 174.900 -0.365 0.000 1.003 251 G CA -0.595 44.317 45.100 -0.314 0.000 0.666 251 G HN 0.224 nan 8.290 nan 0.000 0.506 252 F N 0.571 120.440 119.950 -0.135 0.000 2.378 252 F HA 0.693 5.222 4.527 0.004 0.000 0.325 252 F C 1.028 176.789 175.800 -0.066 0.000 1.097 252 F CA -0.873 57.056 58.000 -0.119 0.000 1.079 252 F CB 0.951 39.875 39.000 -0.128 0.000 1.240 252 F HN 0.023 nan 8.300 nan 0.000 0.519 253 R N 1.065 121.666 120.500 0.168 0.000 2.265 253 R HA 0.412 4.754 4.340 0.003 0.000 0.314 253 R C -0.753 175.676 176.300 0.214 0.000 1.053 253 R CA -0.195 55.976 56.100 0.118 0.000 0.931 253 R CB 0.692 30.996 30.300 0.007 0.000 1.024 253 R HN 0.855 nan 8.270 nan 0.000 0.457 254 T N 0.889 115.589 114.554 0.243 0.000 2.893 254 T HA 0.245 4.597 4.350 0.003 0.000 0.291 254 T C -0.376 174.452 174.700 0.213 0.000 1.028 254 T CA -1.026 61.217 62.100 0.238 0.000 0.995 254 T CB 1.484 70.395 68.868 0.073 0.000 1.051 254 T HN 0.624 nan 8.240 nan 0.000 0.470 255 N N 3.001 121.625 118.700 -0.126 0.000 2.497 255 N HA 0.296 5.038 4.740 0.003 0.000 0.268 255 N C -1.077 174.304 175.510 -0.216 0.000 1.171 255 N CA -1.752 50.959 53.050 -0.566 0.000 0.948 255 N CB 1.030 38.908 38.487 -1.014 0.000 1.069 255 N HN 0.465 nan 8.380 nan 0.000 0.460 256 P HA 0.002 nan 4.420 nan 0.000 0.235 256 P C -0.168 177.126 177.300 -0.010 0.000 1.177 256 P CA 0.690 63.774 63.100 -0.027 0.000 0.785 256 P CB 0.379 32.103 31.700 0.040 0.000 0.885 257 E N 0.956 121.118 120.200 -0.063 0.000 2.516 257 E HA -0.052 4.300 4.350 0.003 0.000 0.199 257 E C 1.114 177.718 176.600 0.006 0.000 1.069 257 E CA 0.153 56.523 56.400 -0.050 0.000 0.876 257 E CB -0.592 28.930 29.700 -0.297 0.000 0.843 257 E HN 0.557 nan 8.360 nan 0.000 0.530 258 R N 1.227 121.720 120.500 -0.011 0.000 2.811 258 R HA 0.177 4.519 4.340 0.003 0.000 0.265 258 R C 0.241 176.633 176.300 0.154 0.000 1.026 258 R CA 0.163 56.275 56.100 0.019 0.000 1.142 258 R CB 0.594 30.870 30.300 -0.040 0.000 1.027 258 R HN -0.054 nan 8.270 nan 0.000 0.465 259 Q N 1.244 121.102 119.800 0.096 0.000 2.386 259 Q HA 0.279 4.621 4.340 0.003 0.000 0.274 259 Q C -2.053 173.927 176.000 -0.033 0.000 1.011 259 Q CA -0.941 54.924 55.803 0.103 0.000 0.867 259 Q CB 1.794 30.582 28.738 0.084 0.000 1.409 259 Q HN 0.554 nan 8.270 nan 0.000 0.395 260 L N 3.106 124.232 121.223 -0.162 0.000 2.275 260 L HA 0.567 4.909 4.340 0.003 0.000 0.288 260 L C -1.389 175.379 176.870 -0.170 0.000 1.046 260 L CA 0.027 54.694 54.840 -0.288 0.000 0.805 260 L CB 1.099 42.742 42.059 -0.694 0.000 1.193 260 L HN 0.796 nan 8.230 nan 0.000 0.426 261 C N 3.861 123.104 119.300 -0.094 0.000 2.456 261 C HA 0.462 4.924 4.460 0.003 0.000 0.325 261 C C 1.050 176.042 174.990 0.003 0.000 1.217 261 C CA -0.661 58.343 59.018 -0.023 0.000 1.687 261 C CB 1.921 29.672 27.740 0.020 0.000 2.270 261 C HN 0.819 nan 8.230 nan 0.000 0.499 262 Q N 0.845 120.643 119.800 -0.002 0.000 2.391 262 Q HA 0.124 4.466 4.340 0.003 0.000 0.211 262 Q C 0.790 176.804 176.000 0.024 0.000 0.908 262 Q CA 0.552 56.343 55.803 -0.021 0.000 0.920 262 Q CB 0.280 28.994 28.738 -0.040 0.000 1.056 262 Q HN 0.891 nan 8.270 nan 0.000 0.523 263 S N -1.211 114.525 115.700 0.061 0.000 2.595 263 S HA 0.382 4.854 4.470 0.003 0.000 0.281 263 S C 0.698 175.329 174.600 0.051 0.000 1.117 263 S CA -0.746 57.489 58.200 0.058 0.000 0.873 263 S CB 1.220 64.433 63.200 0.022 0.000 1.108 263 S HN -0.049 nan 8.310 nan 0.000 0.477 264 I N 1.372 121.916 120.570 -0.043 0.000 2.248 264 I HA -0.144 4.028 4.170 0.003 0.000 0.248 264 I C 1.512 177.567 176.117 -0.103 0.000 1.107 264 I CA 1.911 63.083 61.300 -0.212 0.000 1.373 264 I CB -0.658 36.966 38.000 -0.628 0.000 1.055 264 I HN 0.784 nan 8.210 nan 0.000 0.418 265 D N 0.530 120.918 120.400 -0.019 0.000 2.123 265 D HA -0.206 4.436 4.640 0.003 0.000 0.196 265 D C 2.159 178.560 176.300 0.169 0.000 0.992 265 D CA 1.497 55.580 54.000 0.139 0.000 0.833 265 D CB -0.215 40.660 40.800 0.125 0.000 0.954 265 D HN 0.534 nan 8.370 nan 0.000 0.455 266 E N 0.043 120.307 120.200 0.106 0.000 2.072 266 E HA -0.106 4.247 4.350 0.003 0.000 0.191 266 E C 2.293 178.972 176.600 0.132 0.000 0.985 266 E CA 0.467 56.931 56.400 0.106 0.000 0.801 266 E CB 0.108 29.849 29.700 0.069 0.000 0.750 266 E HN 0.075 nan 8.360 nan 0.000 0.452 267 V N 1.380 121.358 119.914 0.106 0.000 2.233 267 V HA -0.275 3.847 4.120 0.003 0.000 0.247 267 V C 2.013 178.219 176.094 0.187 0.000 1.050 267 V CA 1.911 64.269 62.300 0.097 0.000 1.010 267 V CB -0.690 31.127 31.823 -0.010 0.000 0.637 267 V HN 0.559 nan 8.190 nan 0.000 0.444 268 W N 0.753 122.073 121.300 0.033 0.000 2.318 268 W HA -0.299 4.363 4.660 0.003 0.000 0.313 268 W C 2.489 179.045 176.519 0.062 0.000 1.221 268 W CA 2.237 59.616 57.345 0.056 0.000 1.266 268 W CB -0.284 29.268 29.460 0.154 0.000 1.150 268 W HN 0.325 nan 8.180 nan 0.000 0.496 269 A N -0.162 122.695 122.820 0.063 0.000 1.908 269 A HA -0.311 4.011 4.320 0.003 0.000 0.218 269 A C 1.794 179.330 177.584 -0.080 0.000 1.181 269 A CA 1.890 53.898 52.037 -0.049 0.000 0.627 269 A CB -1.750 17.290 19.000 0.066 0.000 0.818 269 A HN 0.568 nan 8.150 nan 0.000 0.445 270 Y N 0.619 120.877 120.300 -0.071 0.000 2.070 270 Y HA -0.242 4.311 4.550 0.004 0.000 0.280 270 Y C 2.048 177.935 175.900 -0.022 0.000 1.148 270 Y CA 2.016 60.118 58.100 0.003 0.000 1.125 270 Y CB -0.403 38.093 38.460 0.059 0.000 0.975 270 Y HN 0.269 nan 8.280 nan 0.000 0.492 271 I N 0.348 120.892 120.570 -0.043 0.000 2.315 271 I HA -0.326 3.846 4.170 0.003 0.000 0.251 271 I C 2.254 178.186 176.117 -0.309 0.000 1.125 271 I CA 1.577 62.752 61.300 -0.208 0.000 1.392 271 I CB -0.427 37.298 38.000 -0.459 0.000 1.065 271 I HN 0.413 nan 8.210 nan 0.000 0.424 272 E N 0.513 120.410 120.200 -0.506 0.000 2.046 272 E HA -0.240 4.112 4.350 0.003 0.000 0.190 272 E C 2.010 178.433 176.600 -0.295 0.000 0.982 272 E CA 1.017 57.140 56.400 -0.461 0.000 0.800 272 E CB -0.231 29.168 29.700 -0.502 0.000 0.756 272 E HN 0.551 nan 8.360 nan 0.000 0.449 273 E N 0.253 120.254 120.200 -0.331 0.000 2.070 273 E HA -0.218 4.134 4.350 0.003 0.000 0.197 273 E C 1.693 177.972 176.600 -0.536 0.000 1.004 273 E CA 1.231 57.371 56.400 -0.433 0.000 0.805 273 E CB -0.105 29.271 29.700 -0.539 0.000 0.744 273 E HN 0.244 nan 8.360 nan 0.000 0.451 274 Y N -1.083 119.036 120.300 -0.301 0.000 2.519 274 Y HA -0.027 4.525 4.550 0.004 0.000 0.287 274 Y C 2.110 177.949 175.900 -0.101 0.000 1.128 274 Y CA 1.222 59.186 58.100 -0.226 0.000 1.282 274 Y CB -0.284 37.968 38.460 -0.347 0.000 1.027 274 Y HN 0.293 nan 8.280 nan 0.000 0.551 275 H N 0.172 119.189 119.070 -0.087 0.000 2.389 275 H HA -0.083 4.475 4.556 0.003 0.000 0.299 275 H C 1.737 176.876 175.328 -0.316 0.000 1.081 275 H CA 1.828 57.625 56.048 -0.419 0.000 1.345 275 H CB 0.403 29.739 29.762 -0.710 0.000 1.393 275 H HN 0.069 nan 8.280 nan 0.000 0.520 276 E N 0.559 120.643 120.200 -0.193 0.000 2.112 276 E HA -0.059 4.293 4.350 0.003 0.000 0.190 276 E C 1.901 178.386 176.600 -0.191 0.000 0.979 276 E CA 0.668 56.959 56.400 -0.181 0.000 0.814 276 E CB -0.010 29.604 29.700 -0.143 0.000 0.762 276 E HN 0.502 nan 8.360 nan 0.000 0.460 277 K N 0.747 121.028 120.400 -0.198 0.000 2.296 277 K HA 0.008 4.330 4.320 0.003 0.000 0.200 277 K C 2.006 178.533 176.600 -0.122 0.000 1.048 277 K CA 0.140 56.332 56.287 -0.159 0.000 0.966 277 K CB 0.056 32.439 32.500 -0.194 0.000 0.754 277 K HN -0.038 nan 8.250 nan 0.000 0.466 278 R N 1.200 121.617 120.500 -0.140 0.000 2.301 278 R HA -0.312 4.030 4.340 0.003 0.000 0.250 278 R C 2.112 178.313 176.300 -0.164 0.000 1.102 278 R CA 2.691 58.698 56.100 -0.155 0.000 0.933 278 R CB -0.652 29.480 30.300 -0.280 0.000 0.955 278 R HN 0.292 nan 8.270 nan 0.000 0.439 279 S N -1.215 114.392 115.700 -0.155 0.000 2.515 279 S HA -0.086 4.386 4.470 0.003 0.000 0.231 279 S C 1.746 176.281 174.600 -0.109 0.000 0.987 279 S CA 1.275 59.400 58.200 -0.126 0.000 0.936 279 S CB -0.268 62.870 63.200 -0.103 0.000 0.766 279 S HN 0.663 nan 8.310 nan 0.000 0.528 280 T N 0.151 114.641 114.554 -0.106 0.000 3.055 280 T HA 0.296 4.648 4.350 0.003 0.000 0.265 280 T C 0.664 175.306 174.700 -0.096 0.000 1.111 280 T CA -0.110 61.942 62.100 -0.080 0.000 1.118 280 T CB -0.592 68.239 68.868 -0.061 0.000 0.909 280 T HN 0.384 nan 8.240 nan 0.000 0.501 281 L N 2.276 123.389 121.223 -0.184 0.000 2.375 281 L HA 0.348 4.690 4.340 0.003 0.000 0.271 281 L C -1.224 175.472 176.870 -0.289 0.000 1.107 281 L CA -2.366 52.279 54.840 -0.325 0.000 0.806 281 L CB 1.002 42.636 42.059 -0.708 0.000 1.146 281 L HN -0.089 nan 8.230 nan 0.000 0.447 282 P HA -0.051 nan 4.420 nan 0.000 0.245 282 P C -0.822 176.553 177.300 0.125 0.000 1.212 282 P CA 0.814 63.944 63.100 0.049 0.000 0.774 282 P CB 0.009 31.829 31.700 0.200 0.000 0.999 283 Y N -2.549 117.779 120.300 0.048 0.000 2.512 283 Y HA 0.653 5.205 4.550 0.004 0.000 0.348 283 Y C -0.020 175.847 175.900 -0.054 0.000 0.990 283 Y CA -2.079 56.022 58.100 0.001 0.000 1.033 283 Y CB 0.673 39.021 38.460 -0.186 0.000 1.259 283 Y HN -0.355 nan 8.280 nan 0.000 0.461 284 E N 3.656 123.875 120.200 0.032 0.000 2.354 284 E HA 0.318 4.670 4.350 0.003 0.000 0.269 284 E C -0.501 176.122 176.600 0.038 0.000 1.036 284 E CA -0.196 56.188 56.400 -0.028 0.000 0.876 284 E CB 1.715 31.381 29.700 -0.055 0.000 1.009 284 E HN 0.814 nan 8.360 nan 0.000 0.416 285 I N -0.462 120.118 120.570 0.016 0.000 2.545 285 I HA 0.339 4.511 4.170 0.003 0.000 0.292 285 I C 0.090 176.247 176.117 0.066 0.000 1.040 285 I CA -0.764 60.561 61.300 0.043 0.000 1.068 285 I CB 2.043 40.060 38.000 0.029 0.000 1.251 285 I HN 0.214 nan 8.210 nan 0.000 0.424 286 D N 4.128 124.544 120.400 0.026 0.000 2.738 286 D HA 0.480 5.122 4.640 0.003 0.000 0.246 286 D C 0.371 176.633 176.300 -0.062 0.000 1.270 286 D CA -0.013 54.017 54.000 0.050 0.000 0.833 286 D CB 0.640 41.468 40.800 0.045 0.000 1.040 286 D HN 1.115 nan 8.370 nan 0.000 0.487 287 G N -0.017 108.619 108.800 -0.274 0.000 2.293 287 G HA2 0.107 4.069 3.960 0.003 0.000 0.282 287 G HA3 0.107 4.069 3.960 0.003 0.000 0.282 287 G C -1.716 172.759 174.900 -0.707 0.000 1.299 287 G CA -0.777 43.814 45.100 -0.848 0.000 1.018 287 G HN 0.106 nan 8.290 nan 0.000 0.478 288 I N 0.128 120.365 120.570 -0.555 0.000 2.785 288 I HA 0.670 4.842 4.170 0.003 0.000 0.302 288 I C -0.071 175.922 176.117 -0.206 0.000 1.069 288 I CA -1.069 60.062 61.300 -0.282 0.000 1.045 288 I CB 1.608 39.513 38.000 -0.159 0.000 1.236 288 I HN 0.469 nan 8.210 nan 0.000 0.429 289 V N 5.677 125.486 119.914 -0.174 0.000 2.444 289 V HA 0.463 4.585 4.120 0.003 0.000 0.294 289 V C -0.360 175.634 176.094 -0.166 0.000 1.022 289 V CA -0.544 61.636 62.300 -0.200 0.000 0.850 289 V CB 1.942 33.629 31.823 -0.227 0.000 0.992 289 V HN 0.400 nan 8.190 nan 0.000 0.426 290 I N 5.271 125.717 120.570 -0.208 0.000 2.339 290 I HA 0.488 4.660 4.170 0.003 0.000 0.290 290 I C 0.140 176.240 176.117 -0.028 0.000 0.994 290 I CA -0.098 61.105 61.300 -0.162 0.000 1.191 290 I CB 1.286 39.106 38.000 -0.299 0.000 1.343 290 I HN 0.519 nan 8.210 nan 0.000 0.458 291 K N 4.613 125.104 120.400 0.152 0.000 2.318 291 K HA 0.633 4.955 4.320 0.003 0.000 0.249 291 K C -1.044 175.823 176.600 0.446 0.000 0.942 291 K CA -1.025 55.474 56.287 0.352 0.000 0.808 291 K CB 2.458 35.166 32.500 0.347 0.000 1.189 291 K HN 0.165 nan 8.250 nan 0.000 0.428 292 V N 3.332 123.550 119.914 0.508 0.000 2.446 292 V HA -0.078 4.044 4.120 0.003 0.000 0.276 292 V C 1.365 177.441 176.094 -0.030 0.000 1.030 292 V CA 0.165 62.599 62.300 0.224 0.000 1.033 292 V CB 0.327 32.267 31.823 0.195 0.000 0.993 292 V HN 0.762 nan 8.190 nan 0.000 0.477 293 N N 4.308 122.935 118.700 -0.121 0.000 2.104 293 N HA -0.145 4.598 4.740 0.003 0.000 0.190 293 N C 0.871 176.154 175.510 -0.378 0.000 1.024 293 N CA 1.240 54.158 53.050 -0.220 0.000 0.853 293 N CB 0.158 38.545 38.487 -0.168 0.000 1.008 293 N HN 0.729 nan 8.380 nan 0.000 0.424 294 E N 0.492 120.515 120.200 -0.295 0.000 2.104 294 E HA -0.043 4.309 4.350 0.003 0.000 0.278 294 E C 0.399 176.842 176.600 -0.261 0.000 1.127 294 E CA -0.199 56.043 56.400 -0.263 0.000 0.897 294 E CB 0.138 29.736 29.700 -0.171 0.000 1.043 294 E HN 0.336 nan 8.360 nan 0.000 0.410 295 F N 2.002 121.858 119.950 -0.156 0.000 2.154 295 F HA -0.274 4.254 4.527 0.003 0.000 0.301 295 F C 2.339 178.006 175.800 -0.221 0.000 1.087 295 F CA 1.471 59.337 58.000 -0.224 0.000 1.274 295 F CB -0.766 38.130 39.000 -0.173 0.000 1.009 295 F HN 0.561 nan 8.300 nan 0.000 0.485 296 A N 0.221 123.051 122.820 0.017 0.000 1.883 296 A HA -0.157 4.165 4.320 0.003 0.000 0.217 296 A C 2.316 179.863 177.584 -0.061 0.000 1.186 296 A CA 1.672 53.691 52.037 -0.030 0.000 0.624 296 A CB -1.089 17.891 19.000 -0.032 0.000 0.822 296 A HN 0.388 nan 8.150 nan 0.000 0.444 297 L N -0.917 120.252 121.223 -0.089 0.000 2.056 297 L HA -0.244 4.098 4.340 0.003 0.000 0.207 297 L C 2.911 179.718 176.870 -0.104 0.000 1.078 297 L CA 1.478 56.264 54.840 -0.090 0.000 0.749 297 L CB -0.809 41.184 42.059 -0.111 0.000 0.901 297 L HN 0.474 nan 8.230 nan 0.000 0.433 298 Q N 0.151 119.819 119.800 -0.220 0.000 2.096 298 Q HA -0.268 4.074 4.340 0.003 0.000 0.208 298 Q C 1.861 177.685 176.000 -0.293 0.000 0.993 298 Q CA 1.969 57.468 55.803 -0.508 0.000 0.862 298 Q CB -0.308 27.839 28.738 -0.985 0.000 0.915 298 Q HN 0.518 nan 8.270 nan 0.000 0.416 299 D N 0.279 120.584 120.400 -0.159 0.000 2.178 299 D HA -0.152 4.490 4.640 0.003 0.000 0.201 299 D C 1.645 177.957 176.300 0.020 0.000 0.980 299 D CA 0.924 54.909 54.000 -0.025 0.000 0.842 299 D CB -0.119 40.669 40.800 -0.021 0.000 0.948 299 D HN 0.325 nan 8.370 nan 0.000 0.472 300 E N -0.004 120.192 120.200 -0.006 0.000 2.051 300 E HA -0.103 4.249 4.350 0.003 0.000 0.192 300 E C 2.239 178.863 176.600 0.040 0.000 0.991 300 E CA 0.533 56.941 56.400 0.012 0.000 0.799 300 E CB 0.033 29.727 29.700 -0.010 0.000 0.748 300 E HN 0.222 nan 8.360 nan 0.000 0.449 301 L N -0.232 121.028 121.223 0.061 0.000 2.093 301 L HA 0.043 4.385 4.340 0.003 0.000 0.208 301 L C 1.531 178.456 176.870 0.091 0.000 1.085 301 L CA 0.513 55.406 54.840 0.088 0.000 0.755 301 L CB -0.972 41.176 42.059 0.148 0.000 0.904 301 L HN 0.351 nan 8.230 nan 0.000 0.435 302 G N -0.340 108.533 108.800 0.120 0.000 2.645 302 G HA2 -0.269 3.693 3.960 0.003 0.000 0.239 302 G HA3 -0.269 3.693 3.960 0.003 0.000 0.239 302 G C -0.587 174.228 174.900 -0.141 0.000 1.331 302 G CA -0.307 44.869 45.100 0.126 0.000 0.890 302 G HN 0.028 nan 8.290 nan 0.000 0.572 303 F N 0.092 120.069 119.950 0.044 0.000 2.618 303 F HA 0.781 5.309 4.527 0.001 0.000 0.332 303 F C 1.179 176.971 175.800 -0.013 0.000 1.061 303 F CA 0.063 58.004 58.000 -0.097 0.000 0.974 303 F CB 1.920 40.748 39.000 -0.287 0.000 1.310 303 F HN 0.940 nan 8.300 nan 0.000 0.491 304 T N -2.571 112.083 114.554 0.167 0.000 2.855 304 T HA 0.392 4.744 4.350 0.003 0.000 0.275 304 T C 0.959 175.794 174.700 0.225 0.000 1.022 304 T CA -0.402 61.789 62.100 0.153 0.000 0.977 304 T CB 0.407 69.334 68.868 0.098 0.000 1.559 304 T HN 0.229 nan 8.240 nan 0.000 0.600 305 V N 1.656 121.680 119.914 0.184 0.000 2.343 305 V HA -0.057 4.065 4.120 0.003 0.000 0.247 305 V C 2.176 178.424 176.094 0.256 0.000 1.051 305 V CA 2.256 64.671 62.300 0.192 0.000 1.036 305 V CB -1.177 30.729 31.823 0.137 0.000 0.654 305 V HN 1.007 nan 8.190 nan 0.000 0.451 306 K N -0.884 119.669 120.400 0.255 0.000 2.483 306 K HA 0.670 4.992 4.320 0.003 0.000 0.206 306 K C -0.084 176.716 176.600 0.333 0.000 1.086 306 K CA 0.455 56.920 56.287 0.297 0.000 1.052 306 K CB 1.105 33.722 32.500 0.195 0.000 0.904 306 K HN 0.319 nan 8.250 nan 0.000 0.557 307 A N 1.756 124.718 122.820 0.237 0.000 2.608 307 A HA 0.539 4.861 4.320 0.003 0.000 0.292 307 A C -3.137 174.331 177.584 -0.194 0.000 1.066 307 A CA -1.367 50.691 52.037 0.037 0.000 0.676 307 A CB 1.327 20.320 19.000 -0.011 0.000 1.277 307 A HN 0.007 nan 8.150 nan 0.000 0.413 308 P HA 0.322 nan 4.420 nan 0.000 0.274 308 P C -0.266 176.599 177.300 -0.724 0.000 1.237 308 P CA -0.158 62.288 63.100 -1.091 0.000 0.793 308 P CB 0.895 31.439 31.700 -1.926 0.000 0.977 309 R N 0.753 120.884 120.500 -0.616 0.000 2.334 309 R HA 0.138 4.480 4.340 0.003 0.000 0.212 309 R C 1.148 177.419 176.300 -0.047 0.000 0.897 309 R CA 0.459 56.438 56.100 -0.203 0.000 1.056 309 R CB 0.099 30.354 30.300 -0.074 0.000 1.046 309 R HN 0.671 nan 8.270 nan 0.000 0.513 310 W N 0.339 121.620 121.300 -0.032 0.000 3.305 310 W HA 0.630 5.291 4.660 0.003 0.000 0.392 310 W C -0.506 176.152 176.519 0.232 0.000 1.121 310 W CA -0.628 56.767 57.345 0.082 0.000 1.909 310 W CB 0.007 29.447 29.460 -0.033 0.000 1.065 310 W HN -0.156 nan 8.180 nan 0.000 0.714 311 A N 1.411 124.229 122.820 -0.004 0.000 2.605 311 A HA 0.740 5.062 4.320 0.003 0.000 0.294 311 A C -1.949 175.383 177.584 -0.421 0.000 1.062 311 A CA -0.706 51.236 52.037 -0.157 0.000 0.682 311 A CB 1.862 20.632 19.000 -0.383 0.000 1.278 311 A HN 0.326 nan 8.150 nan 0.000 0.410 312 I N 0.439 120.614 120.570 -0.658 0.000 2.827 312 I HA 0.731 4.903 4.170 0.003 0.000 0.298 312 I C -0.528 175.314 176.117 -0.459 0.000 1.235 312 I CA -0.773 60.132 61.300 -0.659 0.000 1.021 312 I CB 2.084 39.431 38.000 -1.088 0.000 1.259 312 I HN 1.055 nan 8.210 nan 0.000 0.427 313 A N 5.912 128.518 122.820 -0.356 0.000 2.267 313 A HA 0.408 4.730 4.320 0.003 0.000 0.315 313 A C -1.480 175.915 177.584 -0.314 0.000 1.297 313 A CA -0.318 51.541 52.037 -0.296 0.000 0.865 313 A CB 0.310 19.152 19.000 -0.262 0.000 1.165 313 A HN 0.662 nan 8.150 nan 0.000 0.513 314 Y N 3.674 123.767 120.300 -0.346 0.000 2.480 314 Y HA 0.281 4.832 4.550 0.003 0.000 0.341 314 Y C 0.271 175.948 175.900 -0.371 0.000 1.031 314 Y CA 0.106 58.023 58.100 -0.305 0.000 1.295 314 Y CB 0.584 38.941 38.460 -0.172 0.000 1.162 314 Y HN 0.483 nan 8.280 nan 0.000 0.523 315 K N 7.193 127.199 120.400 -0.657 0.000 2.218 315 K HA 0.267 4.589 4.320 0.003 0.000 0.276 315 K C -1.107 175.559 176.600 0.110 0.000 1.022 315 K CA -0.089 56.009 56.287 -0.315 0.000 0.946 315 K CB 0.634 32.950 32.500 -0.307 0.000 1.000 315 K HN 0.686 nan 8.250 nan 0.000 0.468 316 F N 3.606 123.615 119.950 0.100 0.000 2.495 316 F HA 0.303 4.832 4.527 0.004 0.000 0.327 316 F C -1.506 174.384 175.800 0.149 0.000 1.103 316 F CA -2.227 55.895 58.000 0.203 0.000 0.949 316 F CB 2.401 41.524 39.000 0.206 0.000 1.142 316 F HN 0.311 nan 8.300 nan 0.000 0.457 317 P HA 0.174 nan 4.420 nan 0.000 0.276 317 P C -2.755 174.646 177.300 0.167 0.000 1.252 317 P CA -1.650 61.577 63.100 0.211 0.000 0.802 317 P CB 0.128 31.914 31.700 0.143 0.000 1.035 318 P HA -0.038 nan 4.420 nan 0.000 0.264 318 P C 0.879 178.200 177.300 0.034 0.000 1.183 318 P CA 0.385 63.528 63.100 0.072 0.000 0.763 318 P CB 0.368 32.105 31.700 0.062 0.000 0.807 319 E N 1.750 121.945 120.200 -0.007 0.000 2.463 319 E HA -0.228 4.125 4.350 0.003 0.000 0.201 319 E C 1.421 178.002 176.600 -0.033 0.000 1.045 319 E CA 0.838 57.206 56.400 -0.053 0.000 0.872 319 E CB -0.220 29.419 29.700 -0.101 0.000 0.797 319 E HN 0.571 nan 8.360 nan 0.000 0.538 320 E N 0.773 120.967 120.200 -0.010 0.000 2.158 320 E HA -0.066 4.287 4.350 0.003 0.000 0.191 320 E C 1.775 178.383 176.600 0.013 0.000 0.982 320 E CA 0.854 57.257 56.400 0.005 0.000 0.823 320 E CB -0.039 29.673 29.700 0.020 0.000 0.766 320 E HN 0.375 nan 8.360 nan 0.000 0.468 321 A N 0.399 123.230 122.820 0.019 0.000 2.238 321 A HA 0.012 4.334 4.320 0.003 0.000 0.208 321 A C 1.357 178.942 177.584 0.002 0.000 1.177 321 A CA 0.369 52.415 52.037 0.015 0.000 0.804 321 A CB -0.047 18.966 19.000 0.021 0.000 0.823 321 A HN 0.261 nan 8.150 nan 0.000 0.482 322 E N -0.918 119.281 120.200 -0.002 0.000 2.489 322 E HA 0.070 4.422 4.350 0.003 0.000 0.204 322 E C -0.614 175.977 176.600 -0.015 0.000 1.006 322 E CA 0.251 56.648 56.400 -0.005 0.000 0.936 322 E CB 0.679 30.377 29.700 -0.002 0.000 1.002 322 E HN 0.329 nan 8.360 nan 0.000 0.488 323 T N 1.436 115.982 114.554 -0.015 0.000 3.077 323 T HA 0.281 4.633 4.350 0.003 0.000 0.359 323 T C -0.141 174.557 174.700 -0.004 0.000 1.108 323 T CA -0.370 61.721 62.100 -0.015 0.000 1.170 323 T CB 1.273 70.126 68.868 -0.025 0.000 1.045 323 T HN -0.192 nan 8.240 nan 0.000 0.505 324 V N 0.000 119.913 119.914 -0.002 0.000 2.409 324 V HA 0.000 4.122 4.120 0.003 0.000 0.244 324 V CA 0.000 62.303 62.300 0.005 0.000 1.235 324 V CB 0.000 31.826 31.823 0.005 0.000 1.184 324 V HN 0.000 nan 8.190 nan 0.000 0.556