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 3kel_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQILLANPRG FCAGVDRAIS IVENALAIYG APIYVRHEVV HNRYVVDSLR DATA SEQUENCE ERGAIFIEQI SEVPDGAILI FSAHGVSQAV RNEAKSRDLT VFDATCPLVT DATA SEQUENCE KVHMEVARAS RRGEESILIG HAGHPEVEGT MGQYSNPEGG MYLVESPDDV DATA SEQUENCE WKLTVKNEEK LSFMTQTTLS VDDTSDVIDA LRKRFPKIVG PRKDDICYAT DATA SEQUENCE TNRQEAVRAL AEQAEVVLVV GSKNSSNSNR LAELAQRMGK RAFLIDDAKD DATA SEQUENCE IQEEWVKEVK CVGVTAGASA PDILVQNVVA RLQQLGGGEA IPLEGREENI DATA SEQUENCE VFEVPKELR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 Q N 4.680 124.488 119.800 0.013 0.000 2.286 2 Q HA 0.577 4.915 4.340 -0.003 0.000 0.257 2 Q C -1.537 174.472 176.000 0.015 0.000 0.941 2 Q CA -0.264 55.546 55.803 0.012 0.000 0.912 2 Q CB 1.012 29.757 28.738 0.012 0.000 1.192 2 Q HN 0.765 nan 8.270 nan 0.000 0.410 3 I N 5.803 126.380 120.570 0.012 0.000 2.330 3 I HA 0.274 4.442 4.170 -0.003 0.000 0.289 3 I C -0.643 175.481 176.117 0.012 0.000 1.001 3 I CA -0.546 60.763 61.300 0.014 0.000 1.193 3 I CB 0.995 39.001 38.000 0.009 0.000 1.345 3 I HN 0.528 nan 8.210 nan 0.000 0.461 4 L N 7.017 128.249 121.223 0.016 0.000 2.325 4 L HA 0.587 4.926 4.340 -0.003 0.000 0.278 4 L C -0.597 176.282 176.870 0.014 0.000 1.023 4 L CA -0.770 54.079 54.840 0.014 0.000 0.811 4 L CB 1.837 43.905 42.059 0.015 0.000 1.249 4 L HN 0.413 nan 8.230 nan 0.000 0.431 5 L N 2.553 123.782 121.223 0.011 0.000 2.313 5 L HA 0.607 4.945 4.340 -0.003 0.000 0.283 5 L C 0.331 177.208 176.870 0.012 0.000 1.013 5 L CA -0.572 54.275 54.840 0.010 0.000 0.816 5 L CB 1.821 43.883 42.059 0.005 0.000 1.236 5 L HN 0.691 nan 8.230 nan 0.000 0.419 6 A N 3.480 126.309 122.820 0.015 0.000 2.386 6 A HA 0.406 4.725 4.320 -0.003 0.000 0.248 6 A C -0.213 177.381 177.584 0.016 0.000 1.082 6 A CA -0.198 51.849 52.037 0.016 0.000 0.789 6 A CB 0.351 19.361 19.000 0.018 0.000 1.025 6 A HN 0.801 nan 8.150 nan 0.000 0.490 7 N N 1.094 119.804 118.700 0.017 0.000 2.455 7 N HA 0.380 5.118 4.740 -0.003 0.000 0.285 7 N C -3.220 172.304 175.510 0.024 0.000 1.080 7 N CA -0.975 52.087 53.050 0.020 0.000 0.932 7 N CB 2.708 41.206 38.487 0.017 0.000 1.610 7 N HN 0.452 nan 8.380 nan 0.000 0.493 8 P HA 0.331 nan 4.420 nan 0.000 0.274 8 P C -0.867 176.451 177.300 0.029 0.000 1.256 8 P CA -0.123 62.998 63.100 0.034 0.000 0.795 8 P CB 1.417 33.146 31.700 0.049 0.000 1.038 9 R N -1.575 118.946 120.500 0.035 0.000 2.716 9 R HA 0.654 4.993 4.340 -0.003 0.000 0.271 9 R C 0.005 176.340 176.300 0.058 0.000 1.028 9 R CA -0.394 55.728 56.100 0.037 0.000 0.883 9 R CB 0.338 30.654 30.300 0.027 0.000 1.250 9 R HN 0.715 nan 8.270 nan 0.000 0.465 10 G N 0.483 109.330 108.800 0.078 0.000 2.601 10 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.252 10 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.252 10 G C -0.637 174.416 174.900 0.254 0.000 1.294 10 G CA -0.044 45.140 45.100 0.140 0.000 0.912 10 G HN 0.492 nan 8.290 nan 0.000 0.574 11 F N 1.484 121.453 119.950 0.030 0.000 2.568 11 F HA 0.237 4.762 4.527 -0.002 0.000 0.394 11 F C 1.949 177.772 175.800 0.038 0.000 1.032 11 F CA -0.041 57.982 58.000 0.039 0.000 1.242 11 F CB -0.903 38.125 39.000 0.045 0.000 0.966 11 F HN 0.872 nan 8.300 nan 0.000 0.560 12 C N 1.761 121.132 119.300 0.119 0.000 2.451 12 C HA 0.855 5.314 4.460 -0.003 0.000 0.391 12 C C 1.480 176.532 174.990 0.103 0.000 1.286 12 C CA -0.301 58.771 59.018 0.089 0.000 1.935 12 C CB 0.711 28.439 27.740 -0.019 0.000 2.188 12 C HN 0.951 nan 8.230 nan 0.000 0.523 13 A N 0.598 123.517 122.820 0.164 0.000 1.930 13 A HA 0.198 4.516 4.320 -0.003 0.000 0.217 13 A C 2.143 179.864 177.584 0.228 0.000 1.175 13 A CA 2.112 54.187 52.037 0.063 0.000 0.627 13 A CB -1.489 17.301 19.000 -0.350 0.000 0.815 13 A HN 1.411 nan 8.150 nan 0.000 0.443 14 G N -0.634 108.356 108.800 0.318 0.000 2.402 14 G HA2 -0.078 3.881 3.960 -0.003 0.000 0.216 14 G HA3 -0.078 3.881 3.960 -0.003 0.000 0.216 14 G C 1.513 176.421 174.900 0.014 0.000 1.162 14 G CA 1.155 46.396 45.100 0.236 0.000 0.777 14 G HN 0.285 nan 8.290 nan 0.000 0.539 15 V N 1.056 120.906 119.914 -0.107 0.000 2.295 15 V HA -0.155 3.963 4.120 -0.003 0.000 0.246 15 V C 2.575 178.449 176.094 -0.366 0.000 1.049 15 V CA 2.220 64.340 62.300 -0.300 0.000 1.024 15 V CB -0.343 31.186 31.823 -0.492 0.000 0.648 15 V HN 0.303 nan 8.190 nan 0.000 0.447 16 D N -0.179 120.040 120.400 -0.302 0.000 2.123 16 D HA -0.210 4.428 4.640 -0.003 0.000 0.196 16 D C 2.345 178.640 176.300 -0.010 0.000 0.992 16 D CA 1.564 55.497 54.000 -0.113 0.000 0.833 16 D CB -0.139 40.714 40.800 0.088 0.000 0.954 16 D HN 0.346 nan 8.370 nan 0.000 0.455 17 R N 0.049 120.565 120.500 0.026 0.000 2.066 17 R HA -0.076 4.263 4.340 -0.003 0.000 0.232 17 R C 2.197 178.505 176.300 0.013 0.000 1.131 17 R CA 1.542 57.674 56.100 0.052 0.000 0.955 17 R CB -0.340 30.030 30.300 0.117 0.000 0.851 17 R HN 0.106 nan 8.270 nan 0.000 0.432 18 A N 1.656 124.467 122.820 -0.014 0.000 1.883 18 A HA -0.176 4.143 4.320 -0.003 0.000 0.217 18 A C 2.124 179.709 177.584 0.001 0.000 1.186 18 A CA 1.599 53.628 52.037 -0.014 0.000 0.624 18 A CB -0.565 18.405 19.000 -0.050 0.000 0.822 18 A HN 0.339 nan 8.150 nan 0.000 0.444 19 I N 0.258 120.817 120.570 -0.018 0.000 2.163 19 I HA -0.178 3.991 4.170 -0.003 0.000 0.243 19 I C 2.576 178.716 176.117 0.038 0.000 1.085 19 I CA 1.869 63.187 61.300 0.030 0.000 1.347 19 I CB -1.708 36.322 38.000 0.050 0.000 1.044 19 I HN 0.228 nan 8.210 nan 0.000 0.408 20 S N 0.779 116.498 115.700 0.032 0.000 2.399 20 S HA -0.082 4.386 4.470 -0.003 0.000 0.231 20 S C 2.103 176.690 174.600 -0.021 0.000 1.022 20 S CA 0.956 59.167 58.200 0.019 0.000 0.983 20 S CB -0.262 62.954 63.200 0.027 0.000 0.803 20 S HN 0.357 nan 8.310 nan 0.000 0.480 21 I N 0.937 121.490 120.570 -0.028 0.000 2.179 21 I HA -0.160 4.008 4.170 -0.003 0.000 0.242 21 I C 2.139 178.207 176.117 -0.082 0.000 1.088 21 I CA 0.976 62.229 61.300 -0.079 0.000 1.357 21 I CB -0.387 37.584 38.000 -0.047 0.000 1.051 21 I HN 0.167 nan 8.210 nan 0.000 0.409 22 V N 0.678 120.577 119.914 -0.024 0.000 2.270 22 V HA -0.261 3.857 4.120 -0.003 0.000 0.245 22 V C 2.306 178.383 176.094 -0.029 0.000 1.043 22 V CA 1.889 64.178 62.300 -0.018 0.000 1.014 22 V CB -0.794 31.041 31.823 0.019 0.000 0.645 22 V HN 0.428 nan 8.190 nan 0.000 0.447 23 E N 0.649 120.842 120.200 -0.012 0.000 2.070 23 E HA -0.253 4.095 4.350 -0.003 0.000 0.197 23 E C 2.114 178.687 176.600 -0.045 0.000 1.004 23 E CA 1.664 58.055 56.400 -0.015 0.000 0.805 23 E CB -0.312 29.392 29.700 0.007 0.000 0.744 23 E HN 0.574 nan 8.360 nan 0.000 0.451 24 N N 0.709 119.368 118.700 -0.068 0.000 2.142 24 N HA -0.110 4.628 4.740 -0.003 0.000 0.186 24 N C 1.668 177.093 175.510 -0.142 0.000 1.023 24 N CA 1.289 54.273 53.050 -0.109 0.000 0.852 24 N CB -0.454 37.957 38.487 -0.126 0.000 0.998 24 N HN 0.163 nan 8.380 nan 0.000 0.424 25 A N 0.990 123.738 122.820 -0.121 0.000 1.933 25 A HA -0.061 4.258 4.320 -0.003 0.000 0.218 25 A C 2.329 179.932 177.584 0.031 0.000 1.175 25 A CA 0.964 52.988 52.037 -0.021 0.000 0.628 25 A CB -0.737 18.264 19.000 0.001 0.000 0.814 25 A HN 0.220 nan 8.150 nan 0.000 0.444 26 L N -0.990 120.224 121.223 -0.016 0.000 2.056 26 L HA -0.165 4.173 4.340 -0.003 0.000 0.207 26 L C 3.107 179.953 176.870 -0.039 0.000 1.078 26 L CA 1.037 55.868 54.840 -0.015 0.000 0.749 26 L CB -0.469 41.571 42.059 -0.032 0.000 0.901 26 L HN 0.439 nan 8.230 nan 0.000 0.433 27 A N 0.104 122.881 122.820 -0.071 0.000 1.898 27 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 27 A C 2.166 179.664 177.584 -0.143 0.000 1.181 27 A CA 1.462 53.446 52.037 -0.088 0.000 0.620 27 A CB -0.554 18.395 19.000 -0.084 0.000 0.819 27 A HN 0.371 nan 8.150 nan 0.000 0.442 28 I N -2.641 117.777 120.570 -0.253 0.000 2.406 28 I HA -0.144 4.024 4.170 -0.003 0.000 0.249 28 I C 1.672 177.463 176.117 -0.543 0.000 1.122 28 I CA 1.135 62.149 61.300 -0.476 0.000 1.431 28 I CB -0.112 37.421 38.000 -0.778 0.000 1.087 28 I HN 0.385 nan 8.210 nan 0.000 0.424 29 Y N 0.671 120.966 120.300 -0.008 0.000 2.445 29 Y HA 0.456 5.004 4.550 -0.003 0.000 0.247 29 Y C 1.256 177.157 175.900 0.001 0.000 1.129 29 Y CA -0.040 58.066 58.100 0.010 0.000 1.251 29 Y CB -0.108 38.374 38.460 0.037 0.000 1.176 29 Y HN 0.149 nan 8.280 nan 0.000 0.522 30 G N 0.958 109.807 108.800 0.081 0.000 2.814 30 G HA2 0.058 4.017 3.960 -0.003 0.000 0.677 30 G HA3 0.058 4.017 3.960 -0.003 0.000 0.677 30 G C -0.175 174.748 174.900 0.038 0.000 1.429 30 G CA -0.753 44.373 45.100 0.042 0.000 0.868 30 G HN 0.598 nan 8.290 nan 0.000 0.553 31 A N 1.339 124.158 122.820 -0.001 0.000 2.322 31 A HA 0.830 5.148 4.320 -0.003 0.000 0.269 31 A C -0.707 176.860 177.584 -0.027 0.000 1.094 31 A CA -0.111 51.903 52.037 -0.039 0.000 0.807 31 A CB 0.161 19.127 19.000 -0.057 0.000 1.047 31 A HN 1.128 nan 8.150 nan 0.000 0.487 32 P HA 0.582 nan 4.420 nan 0.000 0.284 32 P C -1.248 175.931 177.300 -0.202 0.000 1.258 32 P CA -0.324 62.654 63.100 -0.204 0.000 0.824 32 P CB 1.181 32.681 31.700 -0.333 0.000 1.038 33 I N 2.290 122.686 120.570 -0.290 0.000 2.466 33 I HA 0.257 4.425 4.170 -0.003 0.000 0.289 33 I C -0.411 175.509 176.117 -0.329 0.000 1.026 33 I CA -1.010 60.194 61.300 -0.159 0.000 1.078 33 I CB 1.213 39.167 38.000 -0.077 0.000 1.249 33 I HN 0.332 nan 8.210 nan 0.000 0.429 34 Y N 4.993 125.238 120.300 -0.091 0.000 2.323 34 Y HA 0.520 5.068 4.550 -0.003 0.000 0.331 34 Y C 0.357 176.185 175.900 -0.119 0.000 1.092 34 Y CA -0.666 57.365 58.100 -0.115 0.000 1.150 34 Y CB 1.490 39.914 38.460 -0.060 0.000 1.200 34 Y HN 0.180 nan 8.280 nan 0.000 0.472 35 V N 4.123 123.999 119.914 -0.062 0.000 2.588 35 V HA 0.419 4.538 4.120 -0.003 0.000 0.304 35 V C -0.328 175.881 176.094 0.192 0.000 1.042 35 V CA -1.348 60.955 62.300 0.004 0.000 0.877 35 V CB 1.775 33.481 31.823 -0.195 0.000 0.996 35 V HN 0.681 nan 8.190 nan 0.000 0.425 36 R N 5.035 125.707 120.500 0.287 0.000 2.220 36 R HA 0.333 4.671 4.340 -0.003 0.000 0.340 36 R C 0.008 176.575 176.300 0.446 0.000 1.076 36 R CA 0.165 56.471 56.100 0.343 0.000 0.920 36 R CB -0.227 30.296 30.300 0.371 0.000 1.062 36 R HN 1.015 nan 8.270 nan 0.000 0.469 37 H N 1.685 120.933 119.070 0.297 0.000 4.850 37 H HA -0.167 4.387 4.556 -0.003 0.000 0.264 37 H C -1.253 174.285 175.328 0.350 0.000 0.536 37 H CA 0.550 56.753 56.048 0.259 0.000 0.699 37 H CB 0.161 30.042 29.762 0.198 0.000 0.876 37 H HN 0.816 nan 8.280 nan 0.000 0.309 38 E N 2.829 122.894 120.200 -0.226 0.000 2.558 38 E HA 0.023 4.371 4.350 -0.003 0.000 0.255 38 E C 1.309 178.134 176.600 0.374 0.000 0.968 38 E CA 0.579 56.932 56.400 -0.078 0.000 0.939 38 E CB 1.163 30.747 29.700 -0.193 0.000 0.921 38 E HN 0.383 nan 8.360 nan 0.000 0.477 39 V N 4.470 124.634 119.914 0.417 0.000 2.324 39 V HA -0.174 3.945 4.120 -0.003 0.000 0.250 39 V C 0.689 176.911 176.094 0.214 0.000 1.060 39 V CA 2.034 64.544 62.300 0.349 0.000 1.042 39 V CB 0.180 32.192 31.823 0.314 0.000 0.650 39 V HN 0.493 nan 8.190 nan 0.000 0.450 40 V N -3.303 116.731 119.914 0.199 0.000 3.049 40 V HA 0.518 4.636 4.120 -0.003 0.000 0.309 40 V C -0.331 175.911 176.094 0.247 0.000 1.148 40 V CA -0.970 61.408 62.300 0.130 0.000 0.990 40 V CB 1.383 33.213 31.823 0.013 0.000 1.039 40 V HN 0.379 nan 8.190 nan 0.000 0.430 41 H N 2.579 121.815 119.070 0.278 0.000 2.998 41 H HA 0.437 4.992 4.556 -0.003 0.000 0.241 41 H C -0.235 175.155 175.328 0.105 0.000 1.852 41 H CA 0.196 56.330 56.048 0.144 0.000 1.419 41 H CB 0.021 29.868 29.762 0.141 0.000 1.793 41 H HN 0.756 nan 8.280 nan 0.000 0.553 42 N N 0.819 119.633 118.700 0.191 0.000 2.519 42 N HA 0.072 4.810 4.740 -0.003 0.000 0.291 42 N C 0.738 176.314 175.510 0.109 0.000 1.107 42 N CA -0.652 52.497 53.050 0.164 0.000 0.904 42 N CB 1.091 39.707 38.487 0.215 0.000 1.500 42 N HN 0.222 nan 8.380 nan 0.000 0.510 43 R N 2.586 123.139 120.500 0.089 0.000 2.096 43 R HA -0.234 4.104 4.340 -0.003 0.000 0.240 43 R C 1.236 177.583 176.300 0.079 0.000 1.139 43 R CA 1.805 57.933 56.100 0.047 0.000 0.952 43 R CB -0.345 29.987 30.300 0.054 0.000 0.854 43 R HN 0.750 nan 8.270 nan 0.000 0.436 44 Y N 0.689 121.009 120.300 0.034 0.000 2.128 44 Y HA -0.238 4.310 4.550 -0.003 0.000 0.284 44 Y C 2.019 177.955 175.900 0.059 0.000 1.154 44 Y CA 1.894 60.020 58.100 0.044 0.000 1.149 44 Y CB -0.367 38.126 38.460 0.055 0.000 0.976 44 Y HN -0.120 nan 8.280 nan 0.000 0.505 45 V N -0.908 119.068 119.914 0.104 0.000 2.307 45 V HA -0.295 3.823 4.120 -0.003 0.000 0.245 45 V C 2.377 178.460 176.094 -0.018 0.000 1.045 45 V CA 1.738 64.063 62.300 0.042 0.000 1.024 45 V CB -0.851 31.088 31.823 0.193 0.000 0.651 45 V HN 0.358 nan 8.190 nan 0.000 0.449 46 V N 0.204 120.088 119.914 -0.051 0.000 2.343 46 V HA -0.267 3.851 4.120 -0.003 0.000 0.247 46 V C 2.281 178.319 176.094 -0.093 0.000 1.051 46 V CA 2.243 64.429 62.300 -0.191 0.000 1.036 46 V CB -0.690 30.875 31.823 -0.430 0.000 0.654 46 V HN 0.553 nan 8.190 nan 0.000 0.451 47 D N -0.129 120.211 120.400 -0.099 0.000 2.117 47 D HA -0.106 4.532 4.640 -0.003 0.000 0.197 47 D C 2.465 178.721 176.300 -0.074 0.000 0.987 47 D CA 1.591 55.549 54.000 -0.070 0.000 0.829 47 D CB -0.221 40.536 40.800 -0.073 0.000 0.961 47 D HN 0.375 nan 8.370 nan 0.000 0.460 48 S N 0.213 115.809 115.700 -0.172 0.000 2.356 48 S HA -0.062 4.406 4.470 -0.003 0.000 0.223 48 S C 2.185 176.761 174.600 -0.039 0.000 1.032 48 S CA 0.522 58.619 58.200 -0.172 0.000 1.005 48 S CB -0.209 62.795 63.200 -0.326 0.000 0.867 48 S HN 0.242 nan 8.310 nan 0.000 0.449 49 L N 0.948 122.196 121.223 0.042 0.000 2.083 49 L HA -0.066 4.272 4.340 -0.003 0.000 0.209 49 L C 2.732 179.669 176.870 0.113 0.000 1.083 49 L CA 1.168 56.074 54.840 0.109 0.000 0.752 49 L CB -0.391 41.816 42.059 0.247 0.000 0.899 49 L HN 0.255 nan 8.230 nan 0.000 0.433 50 R N 0.119 120.742 120.500 0.206 0.000 2.092 50 R HA -0.193 4.146 4.340 -0.003 0.000 0.231 50 R C 2.272 178.601 176.300 0.048 0.000 1.119 50 R CA 1.275 57.474 56.100 0.166 0.000 0.970 50 R CB -0.111 30.317 30.300 0.213 0.000 0.864 50 R HN 0.229 nan 8.270 nan 0.000 0.440 51 E N 0.398 120.612 120.200 0.024 0.000 2.268 51 E HA -0.145 4.203 4.350 -0.003 0.000 0.195 51 E C 1.088 177.682 176.600 -0.010 0.000 0.995 51 E CA 0.732 57.131 56.400 -0.002 0.000 0.836 51 E CB 0.198 29.888 29.700 -0.017 0.000 0.763 51 E HN 0.173 nan 8.360 nan 0.000 0.491 52 R N -0.958 119.535 120.500 -0.011 0.000 2.317 52 R HA 0.102 4.441 4.340 -0.003 0.000 0.208 52 R C 1.185 177.463 176.300 -0.037 0.000 0.914 52 R CA 0.705 56.792 56.100 -0.021 0.000 1.060 52 R CB 0.567 30.857 30.300 -0.018 0.000 1.015 52 R HN 0.321 nan 8.270 nan 0.000 0.498 53 G N -0.478 108.294 108.800 -0.047 0.000 2.192 53 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.193 53 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.193 53 G C 0.197 175.004 174.900 -0.155 0.000 0.999 53 G CA -0.089 44.961 45.100 -0.084 0.000 0.659 53 G HN 0.480 nan 8.290 nan 0.000 0.503 54 A N 0.373 123.095 122.820 -0.164 0.000 2.425 54 A HA 0.700 5.019 4.320 -0.003 0.000 0.249 54 A C 0.263 177.611 177.584 -0.393 0.000 1.084 54 A CA 0.253 52.091 52.037 -0.332 0.000 0.781 54 A CB 0.210 18.976 19.000 -0.390 0.000 1.019 54 A HN 0.769 nan 8.150 nan 0.000 0.490 55 I N 2.350 122.599 120.570 -0.536 0.000 2.382 55 I HA 0.269 4.437 4.170 -0.003 0.000 0.285 55 I C -1.202 174.705 176.117 -0.350 0.000 1.007 55 I CA -0.145 60.931 61.300 -0.372 0.000 1.142 55 I CB 1.135 38.858 38.000 -0.463 0.000 1.289 55 I HN 0.515 nan 8.210 nan 0.000 0.453 56 F N 7.341 127.299 119.950 0.013 0.000 2.411 56 F HA 0.460 4.986 4.527 -0.003 0.000 0.355 56 F C 0.313 176.163 175.800 0.084 0.000 1.117 56 F CA -0.722 57.312 58.000 0.057 0.000 1.139 56 F CB 0.887 39.902 39.000 0.025 0.000 1.120 56 F HN 0.263 nan 8.300 nan 0.000 0.493 57 I N -1.207 119.517 120.570 0.258 0.000 2.957 57 I HA 0.521 4.689 4.170 -0.003 0.000 0.310 57 I C 0.334 176.567 176.117 0.194 0.000 1.063 57 I CA -0.760 60.664 61.300 0.206 0.000 1.033 57 I CB 1.450 39.569 38.000 0.198 0.000 1.230 57 I HN 0.549 nan 8.210 nan 0.000 0.447 58 E N 0.275 120.563 120.200 0.146 0.000 2.201 58 E HA 0.151 4.499 4.350 -0.003 0.000 0.193 58 E C -0.140 176.532 176.600 0.121 0.000 0.957 58 E CA 0.498 56.979 56.400 0.135 0.000 0.858 58 E CB 0.326 30.085 29.700 0.097 0.000 0.816 58 E HN 0.635 nan 8.360 nan 0.000 0.475 59 Q N 0.391 120.250 119.800 0.098 0.000 2.365 59 Q HA 0.245 4.583 4.340 -0.003 0.000 0.269 59 Q C 0.680 176.723 176.000 0.071 0.000 1.061 59 Q CA -0.538 55.312 55.803 0.078 0.000 0.816 59 Q CB 2.026 30.795 28.738 0.052 0.000 1.325 59 Q HN 0.039 nan 8.270 nan 0.000 0.446 60 I N 1.094 121.707 120.570 0.071 0.000 2.335 60 I HA -0.274 3.894 4.170 -0.003 0.000 0.251 60 I C 2.226 178.344 176.117 0.001 0.000 1.129 60 I CA 1.707 63.038 61.300 0.052 0.000 1.402 60 I CB -1.381 36.661 38.000 0.070 0.000 1.069 60 I HN 0.661 nan 8.210 nan 0.000 0.424 61 S N 0.482 116.186 115.700 0.006 0.000 2.465 61 S HA -0.179 4.289 4.470 -0.003 0.000 0.241 61 S C 1.572 176.156 174.600 -0.026 0.000 1.000 61 S CA 0.961 59.154 58.200 -0.012 0.000 0.964 61 S CB -0.595 62.605 63.200 -0.000 0.000 0.763 61 S HN 0.583 nan 8.310 nan 0.000 0.512 62 E N 0.752 120.944 120.200 -0.015 0.000 2.358 62 E HA 0.090 4.439 4.350 -0.003 0.000 0.195 62 E C -0.258 176.282 176.600 -0.099 0.000 1.010 62 E CA 0.190 56.580 56.400 -0.017 0.000 0.856 62 E CB 0.057 29.779 29.700 0.037 0.000 0.795 62 E HN 0.380 nan 8.360 nan 0.000 0.504 63 V N 3.304 123.111 119.914 -0.178 0.000 2.498 63 V HA 0.143 4.261 4.120 -0.003 0.000 0.279 63 V C -2.121 173.771 176.094 -0.336 0.000 1.048 63 V CA -1.723 60.320 62.300 -0.429 0.000 0.967 63 V CB 0.711 32.289 31.823 -0.408 0.000 0.988 63 V HN -0.016 nan 8.190 nan 0.000 0.473 64 P HA 0.231 nan 4.420 nan 0.000 0.274 64 P C -0.646 176.542 177.300 -0.186 0.000 1.231 64 P CA -0.522 62.449 63.100 -0.215 0.000 0.790 64 P CB 0.454 32.059 31.700 -0.159 0.000 0.951 65 D N 0.663 120.993 120.400 -0.116 0.000 2.423 65 D HA 0.273 4.911 4.640 -0.003 0.000 0.238 65 D C 1.628 177.875 176.300 -0.087 0.000 1.142 65 D CA 1.570 55.512 54.000 -0.096 0.000 0.884 65 D CB 0.023 40.782 40.800 -0.068 0.000 1.199 65 D HN 0.664 nan 8.370 nan 0.000 0.438 66 G N 0.092 108.840 108.800 -0.087 0.000 2.205 66 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.261 66 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.261 66 G C 0.555 175.411 174.900 -0.074 0.000 0.980 66 G CA 0.522 45.577 45.100 -0.075 0.000 0.632 66 G HN 0.845 nan 8.290 nan 0.000 0.533 67 A N 0.239 123.006 122.820 -0.087 0.000 2.259 67 A HA 0.733 5.052 4.320 -0.003 0.000 0.278 67 A C 0.448 178.002 177.584 -0.049 0.000 1.107 67 A CA -0.118 51.897 52.037 -0.037 0.000 0.828 67 A CB 0.408 19.338 19.000 -0.117 0.000 1.111 67 A HN 0.590 nan 8.150 nan 0.000 0.498 68 I N 0.534 121.132 120.570 0.046 0.000 2.359 68 I HA 0.419 4.587 4.170 -0.003 0.000 0.294 68 I C -0.584 175.580 176.117 0.078 0.000 0.987 68 I CA -0.250 61.062 61.300 0.020 0.000 1.225 68 I CB 0.956 39.007 38.000 0.085 0.000 1.366 68 I HN 0.530 nan 8.210 nan 0.000 0.466 69 L N 7.799 129.005 121.223 -0.027 0.000 2.386 69 L HA 0.670 5.009 4.340 -0.003 0.000 0.271 69 L C -1.199 175.606 176.870 -0.108 0.000 0.993 69 L CA -0.267 54.547 54.840 -0.044 0.000 0.819 69 L CB 1.807 43.787 42.059 -0.132 0.000 1.294 69 L HN 0.340 nan 8.230 nan 0.000 0.414 70 I N 4.551 125.099 120.570 -0.036 0.000 2.465 70 I HA 0.426 4.594 4.170 -0.003 0.000 0.291 70 I C -0.666 175.492 176.117 0.068 0.000 1.014 70 I CA -0.080 61.211 61.300 -0.015 0.000 1.093 70 I CB 1.665 39.715 38.000 0.083 0.000 1.267 70 I HN 0.383 nan 8.210 nan 0.000 0.431 71 F N 3.486 123.509 119.950 0.121 0.000 2.384 71 F HA 0.369 4.893 4.527 -0.004 0.000 0.338 71 F C 1.270 177.143 175.800 0.121 0.000 1.103 71 F CA -0.723 57.347 58.000 0.116 0.000 1.157 71 F CB 1.392 40.444 39.000 0.087 0.000 1.167 71 F HN 0.559 nan 8.300 nan 0.000 0.529 72 S N 2.160 118.078 115.700 0.363 0.000 2.596 72 S HA 0.214 4.682 4.470 -0.003 0.000 0.260 72 S C 1.057 175.710 174.600 0.089 0.000 1.336 72 S CA -0.324 58.036 58.200 0.268 0.000 0.993 72 S CB 1.285 64.755 63.200 0.450 0.000 0.923 72 S HN 0.793 nan 8.310 nan 0.000 0.567 73 A N 0.398 123.138 122.820 -0.134 0.000 2.125 73 A HA -0.023 4.295 4.320 -0.003 0.000 0.219 73 A C 1.645 179.032 177.584 -0.327 0.000 1.156 73 A CA 1.551 53.426 52.037 -0.269 0.000 0.671 73 A CB -1.262 17.513 19.000 -0.374 0.000 0.794 73 A HN 0.993 nan 8.150 nan 0.000 0.459 74 H N -0.784 118.275 119.070 -0.018 0.000 2.547 74 H HA 0.395 4.949 4.556 -0.003 0.000 0.272 74 H C 1.328 176.658 175.328 0.004 0.000 0.989 74 H CA 0.370 56.408 56.048 -0.017 0.000 1.214 74 H CB -0.152 29.579 29.762 -0.052 0.000 1.389 74 H HN 0.722 nan 8.280 nan 0.000 0.577 75 G N -0.102 108.747 108.800 0.082 0.000 2.707 75 G HA2 0.020 3.978 3.960 -0.003 0.000 0.686 75 G HA3 0.020 3.978 3.960 -0.003 0.000 0.686 75 G C -0.632 174.301 174.900 0.055 0.000 1.315 75 G CA -0.506 44.653 45.100 0.097 0.000 0.832 75 G HN 0.779 nan 8.290 nan 0.000 0.573 76 V N -2.568 117.336 119.914 -0.017 0.000 3.159 76 V HA 0.977 5.095 4.120 -0.003 0.000 0.308 76 V C 0.689 176.665 176.094 -0.197 0.000 1.190 76 V CA 0.207 62.391 62.300 -0.194 0.000 1.037 76 V CB 1.336 32.836 31.823 -0.540 0.000 1.060 76 V HN 2.575 nan 8.190 nan 0.000 0.437 77 S N 1.134 116.716 115.700 -0.198 0.000 2.617 77 S HA 0.213 4.682 4.470 -0.003 0.000 0.259 77 S C 0.756 175.246 174.600 -0.183 0.000 1.301 77 S CA -0.137 57.948 58.200 -0.192 0.000 0.984 77 S CB 0.744 63.865 63.200 -0.132 0.000 0.954 77 S HN 0.836 nan 8.310 nan 0.000 0.572 78 Q N 0.378 120.088 119.800 -0.150 0.000 2.172 78 Q HA -0.015 4.323 4.340 -0.003 0.000 0.200 78 Q C 2.528 178.478 176.000 -0.083 0.000 0.964 78 Q CA 1.543 57.280 55.803 -0.110 0.000 0.855 78 Q CB -1.056 27.625 28.738 -0.096 0.000 0.918 78 Q HN 0.899 nan 8.270 nan 0.000 0.444 79 A N 0.351 123.123 122.820 -0.080 0.000 1.902 79 A HA -0.130 4.189 4.320 -0.003 0.000 0.217 79 A C 2.413 179.967 177.584 -0.050 0.000 1.181 79 A CA 1.546 53.550 52.037 -0.055 0.000 0.623 79 A CB -0.635 18.336 19.000 -0.048 0.000 0.818 79 A HN 0.203 nan 8.150 nan 0.000 0.443 80 V N 0.004 119.866 119.914 -0.086 0.000 2.307 80 V HA -0.244 3.875 4.120 -0.003 0.000 0.245 80 V C 2.647 178.703 176.094 -0.064 0.000 1.045 80 V CA 2.264 64.510 62.300 -0.091 0.000 1.024 80 V CB -0.824 30.885 31.823 -0.189 0.000 0.651 80 V HN 0.688 nan 8.190 nan 0.000 0.449 81 R N 0.446 120.868 120.500 -0.130 0.000 2.073 81 R HA -0.182 4.156 4.340 -0.003 0.000 0.234 81 R C 2.211 178.559 176.300 0.082 0.000 1.134 81 R CA 2.035 58.137 56.100 0.002 0.000 0.952 81 R CB -0.299 29.978 30.300 -0.038 0.000 0.850 81 R HN 0.519 nan 8.270 nan 0.000 0.433 82 N N 0.694 119.405 118.700 0.019 0.000 2.188 82 N HA -0.195 4.543 4.740 -0.003 0.000 0.184 82 N C 1.551 177.076 175.510 0.024 0.000 1.018 82 N CA 1.292 54.352 53.050 0.017 0.000 0.858 82 N CB -0.204 38.278 38.487 -0.008 0.000 0.989 82 N HN 0.457 nan 8.380 nan 0.000 0.426 83 E N 0.851 121.068 120.200 0.028 0.000 2.051 83 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 83 E C 1.814 178.441 176.600 0.045 0.000 0.991 83 E CA 1.085 57.502 56.400 0.028 0.000 0.799 83 E CB -0.017 29.699 29.700 0.027 0.000 0.748 83 E HN 0.294 nan 8.360 nan 0.000 0.449 84 A N 1.220 124.102 122.820 0.103 0.000 1.933 84 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 84 A C 2.012 179.614 177.584 0.030 0.000 1.175 84 A CA 1.676 53.772 52.037 0.098 0.000 0.628 84 A CB -0.361 18.791 19.000 0.252 0.000 0.814 84 A HN 0.168 nan 8.150 nan 0.000 0.444 85 K N 0.306 120.732 120.400 0.043 0.000 2.057 85 K HA -0.124 4.194 4.320 -0.003 0.000 0.207 85 K C 2.366 178.956 176.600 -0.016 0.000 1.049 85 K CA 1.648 57.937 56.287 0.003 0.000 0.931 85 K CB -0.228 32.281 32.500 0.015 0.000 0.714 85 K HN 0.666 nan 8.250 nan 0.000 0.440 86 S N 0.564 116.259 115.700 -0.009 0.000 2.428 86 S HA -0.011 4.457 4.470 -0.003 0.000 0.230 86 S C 1.035 175.619 174.600 -0.027 0.000 1.014 86 S CA 0.166 58.355 58.200 -0.017 0.000 0.957 86 S CB -0.049 63.144 63.200 -0.012 0.000 0.784 86 S HN 0.049 nan 8.310 nan 0.000 0.499 87 R N 2.209 122.692 120.500 -0.029 0.000 2.679 87 R HA 0.214 4.553 4.340 -0.003 0.000 0.269 87 R C -0.502 175.763 176.300 -0.059 0.000 1.076 87 R CA -0.265 55.810 56.100 -0.042 0.000 1.160 87 R CB -0.079 30.195 30.300 -0.044 0.000 1.054 87 R HN 0.270 nan 8.270 nan 0.000 0.507 88 D N 2.695 123.056 120.400 -0.064 0.000 2.608 88 D HA 0.184 4.823 4.640 -0.003 0.000 0.224 88 D C -0.673 175.570 176.300 -0.095 0.000 1.123 88 D CA 0.124 54.081 54.000 -0.073 0.000 1.030 88 D CB -0.580 40.182 40.800 -0.063 0.000 1.093 88 D HN 0.230 nan 8.370 nan 0.000 0.497 89 L N 0.742 121.897 121.223 -0.113 0.000 2.424 89 L HA 0.416 4.755 4.340 -0.003 0.000 0.258 89 L C 0.086 176.841 176.870 -0.192 0.000 0.995 89 L CA -0.975 53.778 54.840 -0.145 0.000 0.821 89 L CB 2.459 44.432 42.059 -0.144 0.000 1.383 89 L HN -0.152 nan 8.230 nan 0.000 0.410 90 T N 1.704 116.115 114.554 -0.238 0.000 2.733 90 T HA 0.491 4.839 4.350 -0.003 0.000 0.294 90 T C -0.279 174.144 174.700 -0.461 0.000 0.956 90 T CA -0.322 61.560 62.100 -0.364 0.000 0.987 90 T CB 1.188 69.823 68.868 -0.390 0.000 0.920 90 T HN 0.185 nan 8.240 nan 0.000 0.470 91 V N 4.645 124.233 119.914 -0.543 0.000 2.459 91 V HA 0.565 4.683 4.120 -0.003 0.000 0.295 91 V C -0.819 174.868 176.094 -0.678 0.000 1.029 91 V CA -0.867 61.097 62.300 -0.561 0.000 0.874 91 V CB 1.167 32.703 31.823 -0.478 0.000 0.985 91 V HN 0.735 nan 8.190 nan 0.000 0.438 92 F N 2.129 121.927 119.950 -0.253 0.000 2.477 92 F HA 0.429 4.955 4.527 -0.003 0.000 0.335 92 F C 0.069 175.770 175.800 -0.164 0.000 1.130 92 F CA -1.044 56.870 58.000 -0.143 0.000 0.948 92 F CB 1.568 40.525 39.000 -0.071 0.000 1.154 92 F HN 0.438 nan 8.300 nan 0.000 0.439 93 D N 2.808 123.276 120.400 0.114 0.000 2.380 93 D HA 0.410 5.048 4.640 -0.003 0.000 0.230 93 D C 0.450 176.848 176.300 0.163 0.000 1.154 93 D CA 0.004 54.116 54.000 0.188 0.000 0.859 93 D CB 1.490 42.438 40.800 0.247 0.000 1.045 93 D HN 0.607 nan 8.370 nan 0.000 0.495 94 A N 3.321 126.239 122.820 0.164 0.000 2.337 94 A HA 0.130 4.449 4.320 -0.003 0.000 0.227 94 A C 0.950 178.558 177.584 0.041 0.000 1.259 94 A CA -0.220 51.870 52.037 0.088 0.000 0.870 94 A CB -0.306 18.743 19.000 0.081 0.000 0.927 94 A HN 0.486 nan 8.150 nan 0.000 0.497 95 T N 0.715 115.308 114.554 0.066 0.000 2.908 95 T HA 0.084 4.432 4.350 -0.003 0.000 0.301 95 T C 0.480 175.119 174.700 -0.101 0.000 1.019 95 T CA 0.204 62.293 62.100 -0.017 0.000 1.152 95 T CB 0.019 68.879 68.868 -0.012 0.000 0.966 95 T HN 0.459 nan 8.240 nan 0.000 0.540 96 C N 6.630 125.845 119.300 -0.141 0.000 2.653 96 C HA 0.177 4.635 4.460 -0.003 0.000 0.421 96 C C -0.731 174.088 174.990 -0.284 0.000 1.334 96 C CA -1.715 57.190 59.018 -0.188 0.000 1.885 96 C CB 0.033 27.709 27.740 -0.106 0.000 2.645 96 C HN 0.705 nan 8.230 nan 0.000 0.601 97 P HA -0.123 nan 4.420 nan 0.000 0.217 97 P C 1.326 178.454 177.300 -0.287 0.000 1.148 97 P CA 1.602 64.413 63.100 -0.482 0.000 0.828 97 P CB -0.034 31.125 31.700 -0.901 0.000 0.783 98 L N -2.037 119.067 121.223 -0.199 0.000 2.376 98 L HA -0.075 4.264 4.340 -0.003 0.000 0.219 98 L C 2.063 178.882 176.870 -0.086 0.000 1.133 98 L CA 0.829 55.642 54.840 -0.044 0.000 0.816 98 L CB -0.564 41.559 42.059 0.108 0.000 0.933 98 L HN -0.073 nan 8.230 nan 0.000 0.449 99 V N -1.106 118.707 119.914 -0.168 0.000 2.575 99 V HA -0.143 3.975 4.120 -0.003 0.000 0.242 99 V C 2.455 178.289 176.094 -0.433 0.000 1.045 99 V CA 1.661 63.807 62.300 -0.255 0.000 1.065 99 V CB -0.010 31.648 31.823 -0.275 0.000 0.717 99 V HN 0.357 nan 8.190 nan 0.000 0.467 100 T N 0.049 114.368 114.554 -0.391 0.000 2.737 100 T HA -0.288 4.060 4.350 -0.003 0.000 0.269 100 T C 1.911 176.530 174.700 -0.135 0.000 1.040 100 T CA 1.958 63.877 62.100 -0.302 0.000 1.142 100 T CB -0.227 68.537 68.868 -0.172 0.000 0.861 100 T HN 0.420 nan 8.240 nan 0.000 0.456 101 K N 0.780 121.111 120.400 -0.115 0.000 2.032 101 K HA -0.118 4.200 4.320 -0.003 0.000 0.209 101 K C 2.179 178.769 176.600 -0.016 0.000 1.048 101 K CA 1.354 57.611 56.287 -0.050 0.000 0.927 101 K CB -0.298 32.178 32.500 -0.039 0.000 0.712 101 K HN 0.205 nan 8.250 nan 0.000 0.441 102 V N 1.006 120.908 119.914 -0.020 0.000 2.358 102 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 102 V C 2.202 178.374 176.094 0.129 0.000 1.047 102 V CA 1.890 64.214 62.300 0.039 0.000 1.035 102 V CB -0.807 31.044 31.823 0.047 0.000 0.658 102 V HN 0.385 nan 8.190 nan 0.000 0.452 103 H N -0.943 118.118 119.070 -0.016 0.000 2.289 103 H HA -0.210 4.344 4.556 -0.004 0.000 0.296 103 H C 2.159 177.477 175.328 -0.018 0.000 1.091 103 H CA 2.195 58.233 56.048 -0.016 0.000 1.274 103 H CB -0.544 29.203 29.762 -0.025 0.000 1.364 103 H HN 0.251 nan 8.280 nan 0.000 0.490 104 M N 0.528 120.200 119.600 0.119 0.000 2.144 104 M HA -0.143 4.335 4.480 -0.003 0.000 0.260 104 M C 1.906 178.220 176.300 0.022 0.000 1.067 104 M CA 1.444 56.771 55.300 0.046 0.000 1.095 104 M CB -0.096 32.517 32.600 0.022 0.000 1.365 104 M HN 0.159 nan 8.290 nan 0.000 0.406 105 E N -0.911 119.304 120.200 0.024 0.000 2.106 105 E HA -0.094 4.255 4.350 -0.003 0.000 0.192 105 E C 2.226 178.841 176.600 0.023 0.000 0.984 105 E CA 1.183 57.588 56.400 0.008 0.000 0.806 105 E CB -0.573 29.122 29.700 -0.009 0.000 0.750 105 E HN 0.350 nan 8.360 nan 0.000 0.458 106 V N 1.551 121.493 119.914 0.047 0.000 2.358 106 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 106 V C 2.421 178.539 176.094 0.040 0.000 1.047 106 V CA 1.703 64.053 62.300 0.084 0.000 1.035 106 V CB -0.803 31.069 31.823 0.082 0.000 0.658 106 V HN 0.228 nan 8.190 nan 0.000 0.452 107 A N -0.092 122.716 122.820 -0.019 0.000 1.972 107 A HA -0.236 4.082 4.320 -0.003 0.000 0.219 107 A C 2.403 179.929 177.584 -0.097 0.000 1.169 107 A CA 1.929 53.915 52.037 -0.085 0.000 0.635 107 A CB -0.539 18.423 19.000 -0.062 0.000 0.810 107 A HN 0.484 nan 8.150 nan 0.000 0.446 108 R N -0.389 120.082 120.500 -0.048 0.000 2.073 108 R HA -0.103 4.235 4.340 -0.003 0.000 0.234 108 R C 2.325 178.596 176.300 -0.048 0.000 1.134 108 R CA 1.461 57.535 56.100 -0.044 0.000 0.952 108 R CB -0.398 29.889 30.300 -0.022 0.000 0.850 108 R HN 0.434 nan 8.270 nan 0.000 0.433 109 A N -0.183 122.631 122.820 -0.010 0.000 1.902 109 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 109 A C 2.156 179.706 177.584 -0.057 0.000 1.181 109 A CA 1.868 53.932 52.037 0.045 0.000 0.623 109 A CB -0.757 18.347 19.000 0.173 0.000 0.818 109 A HN 0.471 nan 8.150 nan 0.000 0.443 110 S N -0.773 114.719 115.700 -0.347 0.000 2.382 110 S HA -0.201 4.268 4.470 -0.003 0.000 0.228 110 S C 2.192 176.546 174.600 -0.411 0.000 1.027 110 S CA 1.529 59.188 58.200 -0.902 0.000 0.991 110 S CB -0.386 62.168 63.200 -1.076 0.000 0.823 110 S HN 0.621 nan 8.310 nan 0.000 0.469 111 R N 0.349 120.706 120.500 -0.238 0.000 2.081 111 R HA 0.053 4.392 4.340 -0.003 0.000 0.235 111 R C 2.272 178.513 176.300 -0.099 0.000 1.131 111 R CA 1.371 57.384 56.100 -0.144 0.000 0.960 111 R CB -0.122 30.118 30.300 -0.100 0.000 0.856 111 R HN 0.355 nan 8.270 nan 0.000 0.436 112 R N -0.950 119.506 120.500 -0.074 0.000 2.299 112 R HA 0.086 4.424 4.340 -0.003 0.000 0.197 112 R C 0.934 177.222 176.300 -0.019 0.000 0.971 112 R CA 0.579 56.658 56.100 -0.035 0.000 1.030 112 R CB 0.381 30.672 30.300 -0.015 0.000 0.932 112 R HN 0.517 nan 8.270 nan 0.000 0.477 113 G N 2.176 110.956 108.800 -0.034 0.000 2.153 113 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.252 113 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.252 113 G C -0.323 174.629 174.900 0.086 0.000 0.994 113 G CA 0.452 45.560 45.100 0.013 0.000 0.698 113 G HN 0.562 nan 8.290 nan 0.000 0.521 114 E N 0.437 120.701 120.200 0.108 0.000 2.191 114 E HA 0.594 4.942 4.350 -0.003 0.000 0.278 114 E C -0.094 176.623 176.600 0.195 0.000 0.972 114 E CA -0.974 55.498 56.400 0.119 0.000 0.804 114 E CB 1.516 31.258 29.700 0.071 0.000 1.110 114 E HN 0.480 nan 8.360 nan 0.000 0.394 115 E N 1.526 121.792 120.200 0.109 0.000 2.398 115 E HA 0.189 4.537 4.350 -0.003 0.000 0.263 115 E C -0.655 175.935 176.600 -0.018 0.000 1.046 115 E CA 0.118 56.529 56.400 0.018 0.000 0.908 115 E CB 1.016 30.778 29.700 0.104 0.000 0.963 115 E HN 0.368 nan 8.360 nan 0.000 0.431 116 S N 1.692 117.297 115.700 -0.157 0.000 2.570 116 S HA 0.516 4.985 4.470 -0.003 0.000 0.286 116 S C -0.819 173.754 174.600 -0.046 0.000 1.099 116 S CA -0.750 57.406 58.200 -0.075 0.000 0.913 116 S CB 1.030 64.197 63.200 -0.055 0.000 1.085 116 S HN 0.276 nan 8.310 nan 0.000 0.480 117 I N 2.693 123.291 120.570 0.045 0.000 2.436 117 I HA 0.416 4.585 4.170 -0.003 0.000 0.289 117 I C -0.747 175.424 176.117 0.090 0.000 1.010 117 I CA -0.535 60.813 61.300 0.080 0.000 1.098 117 I CB 1.560 39.605 38.000 0.073 0.000 1.266 117 I HN 0.476 nan 8.210 nan 0.000 0.434 118 L N 7.066 128.317 121.223 0.046 0.000 2.296 118 L HA 0.512 4.850 4.340 -0.003 0.000 0.286 118 L C -0.905 175.971 176.870 0.010 0.000 1.023 118 L CA -0.770 54.095 54.840 0.041 0.000 0.812 118 L CB 1.728 43.794 42.059 0.011 0.000 1.223 118 L HN 0.356 nan 8.230 nan 0.000 0.421 119 I N 4.951 125.524 120.570 0.005 0.000 2.312 119 I HA 0.661 4.829 4.170 -0.003 0.000 0.291 119 I C 0.665 176.711 176.117 -0.118 0.000 1.031 119 I CA 0.147 61.404 61.300 -0.070 0.000 1.293 119 I CB 1.161 39.111 38.000 -0.083 0.000 1.403 119 I HN 0.667 nan 8.210 nan 0.000 0.484 120 G N 4.661 113.352 108.800 -0.181 0.000 2.441 120 G HA2 0.321 4.279 3.960 -0.003 0.000 0.294 120 G HA3 0.321 4.279 3.960 -0.003 0.000 0.294 120 G C -1.584 173.137 174.900 -0.298 0.000 1.393 120 G CA -0.763 44.173 45.100 -0.274 0.000 0.796 120 G HN 0.378 nan 8.290 nan 0.000 0.494 121 H N 0.426 119.491 119.070 -0.008 0.000 2.519 121 H HA 0.616 5.170 4.556 -0.003 0.000 0.316 121 H C 0.857 176.215 175.328 0.049 0.000 1.065 121 H CA 0.222 56.281 56.048 0.017 0.000 1.264 121 H CB 1.285 31.061 29.762 0.022 0.000 1.413 121 H HN 0.799 nan 8.280 nan 0.000 0.465 122 A N 1.972 124.880 122.820 0.148 0.000 2.561 122 A HA 0.365 4.684 4.320 -0.003 0.000 0.234 122 A C 1.512 179.160 177.584 0.108 0.000 1.055 122 A CA 0.894 52.990 52.037 0.100 0.000 0.756 122 A CB -0.382 18.659 19.000 0.067 0.000 0.986 122 A HN 1.039 nan 8.150 nan 0.000 0.505 123 G N 0.229 109.081 108.800 0.085 0.000 2.268 123 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.240 123 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.240 123 G C 0.460 175.404 174.900 0.073 0.000 1.010 123 G CA 0.491 45.629 45.100 0.064 0.000 0.618 123 G HN 1.361 nan 8.290 nan 0.000 0.516 124 H N 3.443 122.538 119.070 0.042 0.000 2.848 124 H HA 0.219 4.773 4.556 -0.003 0.000 0.341 124 H C -0.512 174.823 175.328 0.011 0.000 1.060 124 H CA -0.371 55.703 56.048 0.044 0.000 1.444 124 H CB 1.661 31.480 29.762 0.095 0.000 1.446 124 H HN 0.185 nan 8.280 nan 0.000 0.583 125 P HA -0.188 nan 4.420 nan 0.000 0.218 125 P C 1.203 178.556 177.300 0.088 0.000 1.148 125 P CA 1.341 64.345 63.100 -0.160 0.000 0.822 125 P CB 0.256 31.619 31.700 -0.561 0.000 0.784 126 E N 0.085 120.526 120.200 0.400 0.000 2.106 126 E HA -0.100 4.248 4.350 -0.003 0.000 0.192 126 E C 1.950 178.669 176.600 0.198 0.000 0.984 126 E CA 0.851 57.433 56.400 0.304 0.000 0.806 126 E CB -0.253 29.614 29.700 0.279 0.000 0.750 126 E HN -0.034 nan 8.360 nan 0.000 0.458 127 V N 1.555 121.584 119.914 0.192 0.000 2.358 127 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 127 V C 2.437 178.569 176.094 0.062 0.000 1.047 127 V CA 2.188 64.548 62.300 0.100 0.000 1.035 127 V CB -0.583 31.298 31.823 0.095 0.000 0.658 127 V HN 0.398 nan 8.190 nan 0.000 0.452 128 E N 0.513 120.748 120.200 0.058 0.000 2.058 128 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 128 E C 2.268 178.856 176.600 -0.020 0.000 0.997 128 E CA 1.632 58.038 56.400 0.009 0.000 0.801 128 E CB -0.482 29.213 29.700 -0.007 0.000 0.746 128 E HN 0.552 nan 8.360 nan 0.000 0.450 129 G N -0.272 108.528 108.800 0.001 0.000 2.402 129 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.216 129 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.216 129 G C 1.634 176.422 174.900 -0.186 0.000 1.162 129 G CA 1.260 46.330 45.100 -0.051 0.000 0.777 129 G HN 0.283 nan 8.290 nan 0.000 0.539 130 T N 1.280 115.824 114.554 -0.017 0.000 2.737 130 T HA -0.052 4.296 4.350 -0.003 0.000 0.265 130 T C 2.484 177.131 174.700 -0.089 0.000 1.038 130 T CA 1.201 63.268 62.100 -0.055 0.000 1.144 130 T CB -0.207 68.740 68.868 0.131 0.000 0.866 130 T HN 0.145 nan 8.240 nan 0.000 0.434 131 M N 0.882 120.455 119.600 -0.045 0.000 2.374 131 M HA 0.045 4.523 4.480 -0.003 0.000 0.264 131 M C 2.315 178.585 176.300 -0.049 0.000 1.067 131 M CA 0.861 56.134 55.300 -0.044 0.000 1.103 131 M CB -0.265 32.307 32.600 -0.045 0.000 1.402 131 M HN 0.308 nan 8.290 nan 0.000 0.444 132 G N -0.451 108.294 108.800 -0.093 0.000 2.956 132 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.207 132 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.207 132 G C 1.266 176.086 174.900 -0.133 0.000 1.162 132 G CA 0.138 45.177 45.100 -0.102 0.000 0.796 132 G HN 0.353 nan 8.290 nan 0.000 0.527 133 Q N -0.844 118.869 119.800 -0.145 0.000 2.356 133 Q HA 0.144 4.482 4.340 -0.003 0.000 0.205 133 Q C -0.461 175.500 176.000 -0.065 0.000 0.901 133 Q CA -0.236 55.477 55.803 -0.149 0.000 0.938 133 Q CB 0.486 29.101 28.738 -0.205 0.000 1.081 133 Q HN 0.607 nan 8.270 nan 0.000 0.517 134 Y N 1.271 121.497 120.300 -0.123 0.000 2.328 134 Y HA 0.211 4.760 4.550 -0.001 0.000 0.337 134 Y C 0.391 176.232 175.900 -0.099 0.000 1.008 134 Y CA -0.237 57.800 58.100 -0.106 0.000 1.129 134 Y CB 1.148 39.538 38.460 -0.118 0.000 1.185 134 Y HN -0.036 nan 8.280 nan 0.000 0.476 135 S N 2.195 117.763 115.700 -0.221 0.000 3.101 135 S HA 0.167 4.635 4.470 -0.003 0.000 0.252 135 S C -0.723 173.804 174.600 -0.122 0.000 0.920 135 S CA -0.775 57.373 58.200 -0.086 0.000 1.158 135 S CB -0.790 62.357 63.200 -0.089 0.000 1.125 135 S HN 0.753 nan 8.310 nan 0.000 0.608 136 N N 2.235 120.799 118.700 -0.227 0.000 2.462 136 N HA 0.386 5.124 4.740 -0.003 0.000 0.242 136 N C -2.057 173.484 175.510 0.052 0.000 1.010 136 N CA -2.148 50.826 53.050 -0.126 0.000 0.939 136 N CB 1.274 39.617 38.487 -0.240 0.000 1.127 136 N HN -0.043 nan 8.380 nan 0.000 0.509 137 P HA -0.182 nan 4.420 nan 0.000 0.217 137 P C 0.340 177.673 177.300 0.054 0.000 1.148 137 P CA 1.238 64.363 63.100 0.042 0.000 0.828 137 P CB 0.261 31.971 31.700 0.016 0.000 0.783 138 E N -0.715 119.513 120.200 0.047 0.000 2.152 138 E HA -0.026 4.323 4.350 -0.003 0.000 0.192 138 E C 1.659 178.308 176.600 0.082 0.000 0.983 138 E CA 0.857 57.287 56.400 0.050 0.000 0.818 138 E CB -0.434 29.285 29.700 0.031 0.000 0.758 138 E HN 0.267 nan 8.360 nan 0.000 0.467 139 G N 0.469 109.350 108.800 0.135 0.000 2.928 139 G HA2 0.477 4.435 3.960 -0.003 0.000 0.163 139 G HA3 0.477 4.435 3.960 -0.003 0.000 0.163 139 G C 0.046 175.012 174.900 0.111 0.000 1.573 139 G CA 0.198 45.416 45.100 0.196 0.000 1.084 139 G HN 0.342 nan 8.290 nan 0.000 0.569 140 G N -2.077 106.673 108.800 -0.083 0.000 2.442 140 G HA2 0.519 4.478 3.960 -0.003 0.000 0.296 140 G HA3 0.519 4.478 3.960 -0.003 0.000 0.296 140 G C -1.699 172.444 174.900 -1.263 0.000 1.564 140 G CA -0.501 44.257 45.100 -0.570 0.000 0.828 140 G HN 0.757 nan 8.290 nan 0.000 0.571 141 M N 1.473 120.250 119.600 -1.372 0.000 2.124 141 M HA 0.723 5.202 4.480 -0.003 0.000 0.280 141 M C -2.042 173.711 176.300 -0.912 0.000 0.954 141 M CA -0.916 53.728 55.300 -1.093 0.000 0.958 141 M CB 0.955 33.067 32.600 -0.813 0.000 1.611 141 M HN 0.488 nan 8.290 nan 0.000 0.449 142 Y N 3.897 124.074 120.300 -0.204 0.000 2.468 142 Y HA 0.753 5.302 4.550 -0.002 0.000 0.342 142 Y C -0.992 174.857 175.900 -0.086 0.000 1.021 142 Y CA -1.191 56.837 58.100 -0.120 0.000 1.079 142 Y CB 1.512 39.911 38.460 -0.102 0.000 1.226 142 Y HN 0.628 nan 8.280 nan 0.000 0.460 143 L N 4.185 125.461 121.223 0.088 0.000 2.313 143 L HA 0.815 5.153 4.340 -0.003 0.000 0.283 143 L C -0.899 175.988 176.870 0.029 0.000 1.013 143 L CA -0.773 54.088 54.840 0.035 0.000 0.816 143 L CB 1.297 43.365 42.059 0.015 0.000 1.236 143 L HN 0.521 nan 8.230 nan 0.000 0.419 144 V N 1.507 121.418 119.914 -0.006 0.000 2.735 144 V HA 0.653 4.771 4.120 -0.003 0.000 0.310 144 V C 0.046 176.097 176.094 -0.072 0.000 1.061 144 V CA -0.387 61.891 62.300 -0.037 0.000 0.913 144 V CB 1.735 33.522 31.823 -0.059 0.000 1.005 144 V HN 0.876 nan 8.190 nan 0.000 0.428 145 E N 2.145 122.304 120.200 -0.067 0.000 2.514 145 E HA 0.277 4.626 4.350 -0.003 0.000 0.215 145 E C 0.421 176.973 176.600 -0.081 0.000 0.946 145 E CA 0.701 57.058 56.400 -0.072 0.000 1.038 145 E CB 1.158 30.867 29.700 0.015 0.000 1.069 145 E HN 0.971 nan 8.360 nan 0.000 0.503 146 S N -1.057 114.575 115.700 -0.114 0.000 2.643 146 S HA 0.275 4.743 4.470 -0.003 0.000 0.270 146 S C -2.652 171.783 174.600 -0.275 0.000 1.166 146 S CA -1.164 56.947 58.200 -0.148 0.000 0.815 146 S CB 1.753 64.900 63.200 -0.088 0.000 1.139 146 S HN -0.326 nan 8.310 nan 0.000 0.472 147 P HA -0.059 nan 4.420 nan 0.000 0.216 147 P C 0.779 177.503 177.300 -0.961 0.000 1.150 147 P CA 1.269 63.914 63.100 -0.758 0.000 0.837 147 P CB -0.057 31.319 31.700 -0.539 0.000 0.786 148 D N -0.595 119.570 120.400 -0.391 0.000 2.123 148 D HA -0.165 4.473 4.640 -0.003 0.000 0.196 148 D C 1.425 177.668 176.300 -0.094 0.000 0.992 148 D CA 1.203 55.143 54.000 -0.100 0.000 0.833 148 D CB -0.532 40.287 40.800 0.031 0.000 0.954 148 D HN 0.169 nan 8.370 nan 0.000 0.455 149 D N 0.123 120.443 120.400 -0.132 0.000 2.144 149 D HA -0.099 4.540 4.640 -0.003 0.000 0.199 149 D C 2.319 178.567 176.300 -0.087 0.000 0.984 149 D CA 0.332 54.288 54.000 -0.074 0.000 0.834 149 D CB -0.214 40.547 40.800 -0.065 0.000 0.955 149 D HN 0.101 nan 8.370 nan 0.000 0.465 150 V N 0.149 119.926 119.914 -0.227 0.000 2.295 150 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 150 V C 2.198 178.266 176.094 -0.042 0.000 1.049 150 V CA 1.394 63.575 62.300 -0.198 0.000 1.024 150 V CB -0.786 30.762 31.823 -0.458 0.000 0.648 150 V HN 0.327 nan 8.190 nan 0.000 0.447 151 W N 0.330 121.591 121.300 -0.065 0.000 2.342 151 W HA -0.153 4.506 4.660 -0.003 0.000 0.297 151 W C 2.178 178.658 176.519 -0.066 0.000 1.213 151 W CA 0.360 57.653 57.345 -0.086 0.000 1.251 151 W CB -0.166 29.254 29.460 -0.067 0.000 1.136 151 W HN 0.153 nan 8.180 nan 0.000 0.526 152 K N -0.133 120.375 120.400 0.180 0.000 2.374 152 K HA 0.136 4.454 4.320 -0.003 0.000 0.196 152 K C 0.213 176.849 176.600 0.060 0.000 1.023 152 K CA -0.018 56.328 56.287 0.099 0.000 1.103 152 K CB -0.585 31.960 32.500 0.076 0.000 0.848 152 K HN 0.114 nan 8.250 nan 0.000 0.528 153 L N 1.440 122.704 121.223 0.068 0.000 2.397 153 L HA 0.204 4.542 4.340 -0.003 0.000 0.271 153 L C -0.528 176.382 176.870 0.068 0.000 1.148 153 L CA 0.694 55.559 54.840 0.041 0.000 0.825 153 L CB 1.114 43.212 42.059 0.064 0.000 1.117 153 L HN -0.043 nan 8.230 nan 0.000 0.456 154 T N 4.651 119.175 114.554 -0.050 0.000 2.886 154 T HA 0.666 5.014 4.350 -0.003 0.000 0.292 154 T C -0.759 173.810 174.700 -0.217 0.000 1.012 154 T CA -0.303 61.774 62.100 -0.039 0.000 0.982 154 T CB 1.570 70.423 68.868 -0.025 0.000 1.018 154 T HN 0.639 nan 8.240 nan 0.000 0.451 155 V N 1.165 120.989 119.914 -0.151 0.000 3.126 155 V HA 0.645 4.763 4.120 -0.003 0.000 0.314 155 V C 0.744 176.801 176.094 -0.062 0.000 1.138 155 V CA -0.971 61.186 62.300 -0.238 0.000 1.034 155 V CB 2.024 33.646 31.823 -0.335 0.000 1.075 155 V HN 0.723 nan 8.190 nan 0.000 0.442 156 K N 0.581 120.977 120.400 -0.008 0.000 2.021 156 K HA 0.116 4.434 4.320 -0.003 0.000 0.205 156 K C 0.439 177.053 176.600 0.023 0.000 1.047 156 K CA 1.517 57.821 56.287 0.028 0.000 0.943 156 K CB -0.039 32.497 32.500 0.059 0.000 0.725 156 K HN 0.723 nan 8.250 nan 0.000 0.439 157 N N 1.054 119.763 118.700 0.015 0.000 2.617 157 N HA 0.063 4.802 4.740 -0.003 0.000 0.263 157 N C -0.707 174.801 175.510 -0.004 0.000 1.074 157 N CA -0.067 52.993 53.050 0.017 0.000 0.841 157 N CB 1.067 39.570 38.487 0.026 0.000 1.221 157 N HN 0.015 nan 8.380 nan 0.000 0.529 158 E N 0.772 120.980 120.200 0.013 0.000 2.472 158 E HA -0.088 4.260 4.350 -0.003 0.000 0.200 158 E C 0.553 177.178 176.600 0.041 0.000 1.046 158 E CA 0.690 57.101 56.400 0.019 0.000 0.871 158 E CB 0.414 30.219 29.700 0.174 0.000 0.806 158 E HN 0.558 nan 8.360 nan 0.000 0.533 159 E N 0.670 120.893 120.200 0.038 0.000 2.216 159 E HA -0.019 4.329 4.350 -0.003 0.000 0.192 159 E C 0.260 176.878 176.600 0.030 0.000 0.988 159 E CA 0.760 57.184 56.400 0.041 0.000 0.834 159 E CB 0.213 29.936 29.700 0.037 0.000 0.772 159 E HN 0.108 nan 8.360 nan 0.000 0.479 160 K N 0.857 121.269 120.400 0.018 0.000 2.562 160 K HA 0.320 4.638 4.320 -0.003 0.000 0.206 160 K C -0.992 175.612 176.600 0.005 0.000 1.033 160 K CA -0.323 55.975 56.287 0.018 0.000 1.029 160 K CB 0.962 33.477 32.500 0.024 0.000 1.393 160 K HN -0.140 nan 8.250 nan 0.000 0.539 161 L N 1.102 122.323 121.223 -0.005 0.000 2.422 161 L HA 0.532 4.870 4.340 -0.003 0.000 0.264 161 L C -1.022 175.853 176.870 0.009 0.000 0.984 161 L CA -0.138 54.683 54.840 -0.032 0.000 0.819 161 L CB 2.217 44.192 42.059 -0.140 0.000 1.330 161 L HN 0.473 nan 8.230 nan 0.000 0.410 162 S N 2.234 117.945 115.700 0.019 0.000 2.627 162 S HA 0.873 5.341 4.470 -0.003 0.000 0.283 162 S C -0.860 173.795 174.600 0.092 0.000 1.127 162 S CA -0.685 57.528 58.200 0.023 0.000 0.863 162 S CB 1.787 64.969 63.200 -0.030 0.000 1.121 162 S HN 0.660 nan 8.310 nan 0.000 0.479 163 F N -0.596 119.349 119.950 -0.008 0.000 2.603 163 F HA 0.975 5.501 4.527 -0.002 0.000 0.317 163 F C -1.217 174.582 175.800 -0.002 0.000 1.066 163 F CA -1.291 56.703 58.000 -0.011 0.000 0.941 163 F CB 1.270 40.266 39.000 -0.008 0.000 1.291 163 F HN 0.593 nan 8.300 nan 0.000 0.472 164 M N 1.191 120.926 119.600 0.225 0.000 2.716 164 M HA 0.730 5.208 4.480 -0.003 0.000 0.278 164 M C -0.535 175.890 176.300 0.208 0.000 1.281 164 M CA -0.330 55.038 55.300 0.114 0.000 0.814 164 M CB 2.611 35.240 32.600 0.047 0.000 1.719 164 M HN 0.909 nan 8.290 nan 0.000 0.457 165 T N -2.628 112.001 114.554 0.124 0.000 2.864 165 T HA 0.621 4.970 4.350 -0.003 0.000 0.299 165 T C -1.064 173.650 174.700 0.024 0.000 1.166 165 T CA -0.986 61.160 62.100 0.076 0.000 1.007 165 T CB 1.674 70.593 68.868 0.085 0.000 1.219 165 T HN 0.721 nan 8.240 nan 0.000 0.506 166 Q N 0.256 120.041 119.800 -0.025 0.000 2.394 166 Q HA 0.317 4.656 4.340 -0.003 0.000 0.248 166 Q C 1.383 177.362 176.000 -0.035 0.000 0.992 166 Q CA 0.200 55.974 55.803 -0.048 0.000 0.888 166 Q CB 1.000 29.665 28.738 -0.121 0.000 1.257 166 Q HN 0.964 nan 8.270 nan 0.000 0.462 167 T N -2.051 112.485 114.554 -0.029 0.000 3.055 167 T HA -0.068 4.280 4.350 -0.003 0.000 0.265 167 T C 1.218 175.905 174.700 -0.022 0.000 1.111 167 T CA 1.127 63.218 62.100 -0.015 0.000 1.118 167 T CB -0.190 68.673 68.868 -0.007 0.000 0.909 167 T HN 0.702 nan 8.240 nan 0.000 0.501 168 T N -0.132 114.401 114.554 -0.035 0.000 3.215 168 T HA 0.517 4.866 4.350 -0.003 0.000 0.271 168 T C 0.381 175.084 174.700 0.005 0.000 1.012 168 T CA -0.702 61.389 62.100 -0.015 0.000 0.899 168 T CB -0.545 68.323 68.868 0.000 0.000 1.089 168 T HN 0.316 nan 8.240 nan 0.000 0.552 169 L N 1.588 122.806 121.223 -0.009 0.000 2.476 169 L HA 0.413 4.751 4.340 -0.003 0.000 0.255 169 L C 1.085 177.968 176.870 0.021 0.000 1.218 169 L CA -0.847 53.998 54.840 0.010 0.000 0.819 169 L CB 0.377 42.404 42.059 -0.053 0.000 1.119 169 L HN 0.230 nan 8.230 nan 0.000 0.485 170 S N -0.113 115.610 115.700 0.038 0.000 2.516 170 S HA 0.086 4.554 4.470 -0.003 0.000 0.282 170 S C 1.039 175.643 174.600 0.006 0.000 1.286 170 S CA -0.763 57.451 58.200 0.023 0.000 1.066 170 S CB 0.921 64.139 63.200 0.029 0.000 0.884 170 S HN 0.390 nan 8.310 nan 0.000 0.491 171 V N 4.917 124.834 119.914 0.005 0.000 2.295 171 V HA -0.130 3.989 4.120 -0.003 0.000 0.246 171 V C 2.120 178.214 176.094 -0.001 0.000 1.049 171 V CA 2.198 64.500 62.300 0.004 0.000 1.024 171 V CB -0.726 31.102 31.823 0.009 0.000 0.648 171 V HN 0.811 nan 8.190 nan 0.000 0.447 172 D N 0.111 120.511 120.400 -0.001 0.000 2.092 172 D HA -0.164 4.474 4.640 -0.003 0.000 0.193 172 D C 1.937 178.229 176.300 -0.013 0.000 0.994 172 D CA 1.611 55.608 54.000 -0.005 0.000 0.828 172 D CB -0.454 40.344 40.800 -0.003 0.000 0.963 172 D HN 0.408 nan 8.370 nan 0.000 0.450 173 D N -0.222 120.170 120.400 -0.013 0.000 2.144 173 D HA -0.086 4.552 4.640 -0.003 0.000 0.199 173 D C 1.983 178.253 176.300 -0.049 0.000 0.984 173 D CA 1.035 55.020 54.000 -0.024 0.000 0.834 173 D CB -0.546 40.249 40.800 -0.007 0.000 0.955 173 D HN 0.158 nan 8.370 nan 0.000 0.465 174 T N -0.274 114.253 114.554 -0.046 0.000 2.788 174 T HA -0.154 4.194 4.350 -0.003 0.000 0.268 174 T C 1.997 176.650 174.700 -0.077 0.000 1.044 174 T CA 1.402 63.461 62.100 -0.068 0.000 1.139 174 T CB -0.281 68.561 68.868 -0.043 0.000 0.867 174 T HN 0.071 nan 8.240 nan 0.000 0.454 175 S N 1.035 116.707 115.700 -0.048 0.000 2.370 175 S HA -0.191 4.278 4.470 -0.003 0.000 0.226 175 S C 1.717 176.278 174.600 -0.066 0.000 1.033 175 S CA 1.524 59.698 58.200 -0.043 0.000 1.011 175 S CB -0.534 62.655 63.200 -0.018 0.000 0.852 175 S HN 0.398 nan 8.310 nan 0.000 0.457 176 D N 0.700 121.059 120.400 -0.069 0.000 2.117 176 D HA -0.059 4.580 4.640 -0.003 0.000 0.197 176 D C 2.133 178.342 176.300 -0.152 0.000 0.987 176 D CA 1.204 55.155 54.000 -0.081 0.000 0.829 176 D CB -0.686 40.075 40.800 -0.066 0.000 0.961 176 D HN 0.333 nan 8.370 nan 0.000 0.460 177 V N 1.607 121.412 119.914 -0.181 0.000 2.295 177 V HA -0.210 3.909 4.120 -0.003 0.000 0.246 177 V C 2.449 178.367 176.094 -0.293 0.000 1.049 177 V CA 0.979 63.124 62.300 -0.258 0.000 1.024 177 V CB -0.274 31.413 31.823 -0.227 0.000 0.648 177 V HN 0.158 nan 8.190 nan 0.000 0.447 178 I N 0.325 120.731 120.570 -0.275 0.000 2.226 178 I HA -0.197 3.971 4.170 -0.003 0.000 0.245 178 I C 2.299 178.287 176.117 -0.215 0.000 1.100 178 I CA 1.584 62.675 61.300 -0.347 0.000 1.374 178 I CB -1.402 36.434 38.000 -0.272 0.000 1.057 178 I HN 0.336 nan 8.210 nan 0.000 0.413 179 D N 1.109 121.428 120.400 -0.135 0.000 2.123 179 D HA -0.133 4.505 4.640 -0.003 0.000 0.196 179 D C 2.279 178.544 176.300 -0.058 0.000 0.992 179 D CA 1.654 55.617 54.000 -0.062 0.000 0.833 179 D CB -0.069 40.717 40.800 -0.024 0.000 0.954 179 D HN 0.321 nan 8.370 nan 0.000 0.455 180 A N 0.498 123.216 122.820 -0.169 0.000 1.898 180 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 180 A C 2.402 179.863 177.584 -0.206 0.000 1.181 180 A CA 0.776 52.632 52.037 -0.301 0.000 0.620 180 A CB -0.721 17.701 19.000 -0.964 0.000 0.819 180 A HN 0.200 nan 8.150 nan 0.000 0.442 181 L N -0.987 120.114 121.223 -0.204 0.000 2.012 181 L HA -0.214 4.125 4.340 -0.003 0.000 0.210 181 L C 2.900 179.800 176.870 0.051 0.000 1.073 181 L CA 1.624 56.429 54.840 -0.057 0.000 0.748 181 L CB -0.440 41.516 42.059 -0.172 0.000 0.891 181 L HN 0.375 nan 8.230 nan 0.000 0.431 182 R N -0.260 120.247 120.500 0.011 0.000 2.115 182 R HA -0.161 4.177 4.340 -0.003 0.000 0.226 182 R C 2.261 178.594 176.300 0.055 0.000 1.100 182 R CA 0.945 57.087 56.100 0.069 0.000 0.980 182 R CB -0.168 30.167 30.300 0.058 0.000 0.875 182 R HN 0.309 nan 8.270 nan 0.000 0.445 183 K N 0.852 121.278 120.400 0.044 0.000 2.057 183 K HA -0.177 4.141 4.320 -0.003 0.000 0.206 183 K C 2.199 178.797 176.600 -0.004 0.000 1.050 183 K CA 1.255 57.573 56.287 0.053 0.000 0.935 183 K CB 0.084 32.664 32.500 0.134 0.000 0.715 183 K HN -0.126 nan 8.250 nan 0.000 0.439 184 R N -0.015 120.440 120.500 -0.075 0.000 2.075 184 R HA 0.020 4.358 4.340 -0.003 0.000 0.226 184 R C -0.132 175.843 176.300 -0.540 0.000 1.114 184 R CA 1.270 57.146 56.100 -0.373 0.000 0.972 184 R CB 0.082 30.009 30.300 -0.622 0.000 0.869 184 R HN 0.107 nan 8.270 nan 0.000 0.437 185 F N 1.553 121.533 119.950 0.051 0.000 2.564 185 F HA 0.399 4.925 4.527 -0.002 0.000 0.361 185 F C -1.571 174.258 175.800 0.047 0.000 1.161 185 F CA -2.288 55.736 58.000 0.040 0.000 1.198 185 F CB 2.013 41.033 39.000 0.034 0.000 1.424 185 F HN 0.006 nan 8.300 nan 0.000 0.517 186 P HA -0.200 nan 4.420 nan 0.000 0.220 186 P C 0.629 178.004 177.300 0.125 0.000 1.144 186 P CA 1.442 64.614 63.100 0.119 0.000 0.800 186 P CB 0.284 32.030 31.700 0.077 0.000 0.772 187 K N -0.891 119.593 120.400 0.141 0.000 2.387 187 K HA 0.196 4.514 4.320 -0.003 0.000 0.198 187 K C 1.064 177.734 176.600 0.116 0.000 1.022 187 K CA -0.533 55.819 56.287 0.109 0.000 1.128 187 K CB 0.030 32.582 32.500 0.087 0.000 0.853 187 K HN 0.193 nan 8.250 nan 0.000 0.523 188 I N 2.321 122.989 120.570 0.164 0.000 2.752 188 I HA -0.071 4.097 4.170 -0.003 0.000 0.287 188 I C -0.161 176.058 176.117 0.170 0.000 1.188 188 I CA -0.301 61.102 61.300 0.172 0.000 1.427 188 I CB 0.605 38.759 38.000 0.256 0.000 1.365 188 I HN -0.177 nan 8.210 nan 0.000 0.585 189 V N 4.972 124.951 119.914 0.109 0.000 2.715 189 V HA 1.057 5.175 4.120 -0.003 0.000 0.310 189 V C -0.055 175.948 176.094 -0.152 0.000 1.054 189 V CA 0.103 62.417 62.300 0.023 0.000 0.928 189 V CB 1.013 32.830 31.823 -0.009 0.000 1.007 189 V HN 0.944 nan 8.190 nan 0.000 0.437 190 G N 2.706 111.331 108.800 -0.290 0.000 2.706 190 G HA2 0.753 4.711 3.960 -0.003 0.000 0.307 190 G HA3 0.753 4.711 3.960 -0.003 0.000 0.307 190 G C -3.006 171.661 174.900 -0.389 0.000 1.307 190 G CA -0.497 44.159 45.100 -0.741 0.000 0.790 190 G HN 0.809 nan 8.290 nan 0.000 0.503 191 P HA 0.292 nan 4.420 nan 0.000 0.286 191 P C 0.388 177.654 177.300 -0.056 0.000 1.293 191 P CA -0.484 62.525 63.100 -0.151 0.000 0.770 191 P CB 1.441 33.072 31.700 -0.116 0.000 1.206 192 R N -0.497 119.998 120.500 -0.008 0.000 2.120 192 R HA -0.114 4.224 4.340 -0.003 0.000 0.234 192 R C 2.061 178.401 176.300 0.065 0.000 1.123 192 R CA 1.609 57.726 56.100 0.028 0.000 0.975 192 R CB -0.060 30.255 30.300 0.025 0.000 0.866 192 R HN 0.517 nan 8.270 nan 0.000 0.446 193 K N -0.836 119.610 120.400 0.076 0.000 2.641 193 K HA 0.008 4.327 4.320 -0.003 0.000 0.222 193 K C -0.831 175.876 176.600 0.179 0.000 1.474 193 K CA 0.718 57.074 56.287 0.115 0.000 0.873 193 K CB 0.863 33.410 32.500 0.078 0.000 1.817 193 K HN 0.082 nan 8.250 nan 0.000 0.419 194 D N -1.664 118.814 120.400 0.130 0.000 2.851 194 D HA 0.152 4.790 4.640 -0.003 0.000 0.339 194 D C -0.805 175.545 176.300 0.084 0.000 1.347 194 D CA -0.576 53.523 54.000 0.164 0.000 0.888 194 D CB 0.227 41.118 40.800 0.152 0.000 1.431 194 D HN -0.077 nan 8.370 nan 0.000 0.509 195 D N -0.430 120.017 120.400 0.079 0.000 2.402 195 D HA 0.168 4.806 4.640 -0.003 0.000 0.216 195 D C 0.192 176.517 176.300 0.042 0.000 1.128 195 D CA -0.064 53.964 54.000 0.047 0.000 0.833 195 D CB 0.381 41.202 40.800 0.035 0.000 0.971 195 D HN 0.276 nan 8.370 nan 0.000 0.503 196 I N 2.796 123.391 120.570 0.043 0.000 2.668 196 I HA -0.063 4.106 4.170 -0.003 0.000 0.285 196 I C 1.666 177.806 176.117 0.038 0.000 1.168 196 I CA -0.555 60.761 61.300 0.026 0.000 1.424 196 I CB -0.521 37.492 38.000 0.022 0.000 1.377 196 I HN 0.117 nan 8.210 nan 0.000 0.560 197 C N 6.683 125.998 119.300 0.024 0.000 2.649 197 C HA 0.132 4.590 4.460 -0.003 0.000 0.377 197 C C 1.934 176.932 174.990 0.013 0.000 1.321 197 C CA -0.578 58.473 59.018 0.055 0.000 2.368 197 C CB -0.233 27.526 27.740 0.032 0.000 2.597 197 C HN 0.860 nan 8.230 nan 0.000 0.678 198 Y N 0.845 121.168 120.300 0.039 0.000 2.207 198 Y HA 0.005 4.553 4.550 -0.003 0.000 0.287 198 Y C 2.147 178.062 175.900 0.026 0.000 1.156 198 Y CA 1.715 59.832 58.100 0.027 0.000 1.182 198 Y CB -1.289 37.183 38.460 0.019 0.000 0.979 198 Y HN 0.727 nan 8.280 nan 0.000 0.521 199 A N 0.646 122.703 122.820 -1.272 0.000 1.902 199 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 199 A C 2.208 179.601 177.584 -0.319 0.000 1.181 199 A CA 2.189 53.709 52.037 -0.861 0.000 0.623 199 A CB -1.385 17.121 19.000 -0.824 0.000 0.818 199 A HN 0.572 nan 8.150 nan 0.000 0.443 200 T N -0.448 113.972 114.554 -0.223 0.000 2.737 200 T HA -0.100 4.248 4.350 -0.003 0.000 0.265 200 T C 2.047 176.713 174.700 -0.058 0.000 1.038 200 T CA 1.884 63.926 62.100 -0.097 0.000 1.144 200 T CB -0.516 68.317 68.868 -0.059 0.000 0.866 200 T HN 0.526 nan 8.240 nan 0.000 0.434 201 T N 2.605 117.131 114.554 -0.047 0.000 2.708 201 T HA -0.112 4.237 4.350 -0.003 0.000 0.266 201 T C 2.045 176.742 174.700 -0.004 0.000 1.037 201 T CA 1.128 63.224 62.100 -0.007 0.000 1.146 201 T CB -0.389 68.492 68.868 0.022 0.000 0.865 201 T HN 0.292 nan 8.240 nan 0.000 0.435 202 N N 0.936 119.628 118.700 -0.013 0.000 2.142 202 N HA -0.002 4.736 4.740 -0.003 0.000 0.186 202 N C 2.012 177.521 175.510 -0.002 0.000 1.023 202 N CA 0.935 53.989 53.050 0.008 0.000 0.852 202 N CB -0.244 38.260 38.487 0.029 0.000 0.998 202 N HN 0.365 nan 8.380 nan 0.000 0.424 203 R N 0.654 121.141 120.500 -0.023 0.000 2.092 203 R HA 0.035 4.373 4.340 -0.003 0.000 0.231 203 R C 2.160 178.460 176.300 -0.000 0.000 1.119 203 R CA 0.934 57.029 56.100 -0.009 0.000 0.970 203 R CB -0.079 30.212 30.300 -0.015 0.000 0.864 203 R HN 0.377 nan 8.270 nan 0.000 0.440 204 Q N 0.075 119.873 119.800 -0.003 0.000 2.119 204 Q HA -0.176 4.162 4.340 -0.003 0.000 0.201 204 Q C 1.948 177.951 176.000 0.005 0.000 0.972 204 Q CA 1.242 57.047 55.803 0.002 0.000 0.847 204 Q CB 0.079 28.818 28.738 0.001 0.000 0.903 204 Q HN 0.372 nan 8.270 nan 0.000 0.433 205 E N 0.350 120.554 120.200 0.007 0.000 2.077 205 E HA -0.211 4.138 4.350 -0.003 0.000 0.193 205 E C 1.850 178.457 176.600 0.011 0.000 0.989 205 E CA 1.025 57.431 56.400 0.011 0.000 0.800 205 E CB -0.041 29.669 29.700 0.016 0.000 0.746 205 E HN 0.340 nan 8.360 nan 0.000 0.452 206 A N 0.644 123.471 122.820 0.012 0.000 1.930 206 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 206 A C 2.347 179.938 177.584 0.012 0.000 1.175 206 A CA 1.277 53.322 52.037 0.014 0.000 0.627 206 A CB -0.635 18.375 19.000 0.016 0.000 0.815 206 A HN 0.291 nan 8.150 nan 0.000 0.443 207 V N -0.243 119.677 119.914 0.010 0.000 2.667 207 V HA -0.159 3.960 4.120 -0.003 0.000 0.252 207 V C 2.488 178.585 176.094 0.006 0.000 1.065 207 V CA 2.157 64.463 62.300 0.009 0.000 1.083 207 V CB -0.658 31.170 31.823 0.007 0.000 0.692 207 V HN 0.665 nan 8.190 nan 0.000 0.468 208 R N -0.082 120.421 120.500 0.005 0.000 2.073 208 R HA -0.114 4.225 4.340 -0.003 0.000 0.234 208 R C 2.255 178.558 176.300 0.005 0.000 1.134 208 R CA 1.737 57.839 56.100 0.003 0.000 0.952 208 R CB -0.482 29.821 30.300 0.004 0.000 0.850 208 R HN 0.547 nan 8.270 nan 0.000 0.433 209 A N 0.762 123.586 122.820 0.007 0.000 1.930 209 A HA -0.133 4.186 4.320 -0.003 0.000 0.217 209 A C 1.987 179.576 177.584 0.009 0.000 1.175 209 A CA 0.988 53.030 52.037 0.008 0.000 0.627 209 A CB -0.467 18.539 19.000 0.010 0.000 0.815 209 A HN 0.373 nan 8.150 nan 0.000 0.443 210 L N -0.173 121.055 121.223 0.010 0.000 2.005 210 L HA -0.025 4.313 4.340 -0.003 0.000 0.207 210 L C 2.687 179.563 176.870 0.010 0.000 1.072 210 L CA 2.198 57.044 54.840 0.011 0.000 0.744 210 L CB -0.745 41.322 42.059 0.014 0.000 0.895 210 L HN 0.316 nan 8.230 nan 0.000 0.433 211 A N -0.915 121.909 122.820 0.006 0.000 1.978 211 A HA -0.247 4.071 4.320 -0.003 0.000 0.220 211 A C 2.124 179.709 177.584 0.002 0.000 1.170 211 A CA 1.867 53.905 52.037 0.002 0.000 0.636 211 A CB -0.694 18.303 19.000 -0.005 0.000 0.810 211 A HN 0.655 nan 8.150 nan 0.000 0.448 212 E N -0.704 119.498 120.200 0.003 0.000 2.265 212 E HA -0.197 4.152 4.350 -0.003 0.000 0.196 212 E C 1.974 178.578 176.600 0.006 0.000 0.996 212 E CA 1.316 57.718 56.400 0.004 0.000 0.832 212 E CB -0.075 29.627 29.700 0.004 0.000 0.756 212 E HN 0.799 nan 8.360 nan 0.000 0.491 213 Q N -0.525 119.280 119.800 0.008 0.000 2.402 213 Q HA 0.225 4.564 4.340 -0.003 0.000 0.231 213 Q C 0.375 176.383 176.000 0.013 0.000 0.888 213 Q CA -0.026 55.783 55.803 0.010 0.000 0.938 213 Q CB 0.870 29.615 28.738 0.010 0.000 1.086 213 Q HN 0.010 nan 8.270 nan 0.000 0.543 214 A N 1.058 123.887 122.820 0.015 0.000 2.304 214 A HA 0.201 4.519 4.320 -0.003 0.000 0.301 214 A C 0.294 177.890 177.584 0.021 0.000 1.132 214 A CA -0.359 51.690 52.037 0.021 0.000 0.819 214 A CB 0.775 19.791 19.000 0.026 0.000 1.094 214 A HN 0.146 nan 8.150 nan 0.000 0.492 215 E N 0.427 120.644 120.200 0.028 0.000 2.140 215 E HA 0.095 4.443 4.350 -0.003 0.000 0.191 215 E C -0.366 176.258 176.600 0.039 0.000 0.973 215 E CA 0.729 57.147 56.400 0.029 0.000 0.829 215 E CB 0.284 30.005 29.700 0.036 0.000 0.781 215 E HN 0.421 nan 8.360 nan 0.000 0.466 216 V N 1.405 121.356 119.914 0.062 0.000 2.656 216 V HA 0.294 4.413 4.120 -0.003 0.000 0.307 216 V C -0.624 175.525 176.094 0.092 0.000 1.051 216 V CA -0.826 61.535 62.300 0.101 0.000 0.893 216 V CB 2.217 34.138 31.823 0.163 0.000 0.999 216 V HN -0.167 nan 8.190 nan 0.000 0.426 217 V N 5.884 125.853 119.914 0.091 0.000 2.444 217 V HA 0.492 4.611 4.120 -0.003 0.000 0.294 217 V C -0.404 175.764 176.094 0.123 0.000 1.022 217 V CA -0.467 61.878 62.300 0.075 0.000 0.850 217 V CB 1.754 33.593 31.823 0.027 0.000 0.992 217 V HN 0.631 nan 8.190 nan 0.000 0.426 218 L N 5.475 126.770 121.223 0.121 0.000 2.282 218 L HA 0.609 4.948 4.340 -0.003 0.000 0.288 218 L C -0.603 176.325 176.870 0.096 0.000 1.033 218 L CA -0.727 54.198 54.840 0.142 0.000 0.807 218 L CB 1.833 43.973 42.059 0.135 0.000 1.209 218 L HN 0.343 nan 8.230 nan 0.000 0.423 219 V N 4.535 124.506 119.914 0.096 0.000 2.334 219 V HA 0.221 4.339 4.120 -0.003 0.000 0.281 219 V C 0.229 176.371 176.094 0.080 0.000 1.016 219 V CA -0.659 61.684 62.300 0.071 0.000 0.832 219 V CB 1.866 33.720 31.823 0.052 0.000 0.999 219 V HN 0.415 nan 8.190 nan 0.000 0.439 220 V N 5.195 125.150 119.914 0.068 0.000 2.439 220 V HA 0.748 4.866 4.120 -0.003 0.000 0.271 220 V C 0.851 176.991 176.094 0.077 0.000 1.040 220 V CA 0.749 63.088 62.300 0.065 0.000 1.002 220 V CB 0.466 32.311 31.823 0.036 0.000 1.000 220 V HN 1.085 nan 8.190 nan 0.000 0.477 221 G N 3.281 112.133 108.800 0.087 0.000 2.387 221 G HA2 0.441 4.399 3.960 -0.003 0.000 0.294 221 G HA3 0.441 4.399 3.960 -0.003 0.000 0.294 221 G C -1.030 173.928 174.900 0.097 0.000 1.509 221 G CA -0.624 44.536 45.100 0.101 0.000 0.806 221 G HN 0.519 nan 8.290 nan 0.000 0.546 222 S N -0.474 115.289 115.700 0.105 0.000 2.632 222 S HA 0.300 4.768 4.470 -0.003 0.000 0.271 222 S C 1.395 176.030 174.600 0.059 0.000 1.260 222 S CA -0.644 57.604 58.200 0.080 0.000 1.010 222 S CB 1.763 65.011 63.200 0.080 0.000 0.965 222 S HN 0.628 nan 8.310 nan 0.000 0.534 223 K N 1.647 122.065 120.400 0.031 0.000 2.152 223 K HA -0.126 4.193 4.320 -0.003 0.000 0.206 223 K C 1.171 177.762 176.600 -0.014 0.000 1.048 223 K CA 1.326 57.620 56.287 0.010 0.000 0.933 223 K CB -0.194 32.306 32.500 -0.001 0.000 0.721 223 K HN 0.585 nan 8.250 nan 0.000 0.447 224 N N 0.010 118.679 118.700 -0.051 0.000 2.314 224 N HA -0.056 4.682 4.740 -0.003 0.000 0.200 224 N C -0.300 175.171 175.510 -0.065 0.000 1.135 224 N CA 0.077 53.039 53.050 -0.146 0.000 0.835 224 N CB 0.540 38.828 38.487 -0.332 0.000 0.989 224 N HN -0.162 nan 8.380 nan 0.000 0.478 225 S N -0.078 115.686 115.700 0.107 0.000 2.411 225 S HA 0.208 4.677 4.470 -0.003 0.000 0.294 225 S C 1.101 175.833 174.600 0.220 0.000 1.115 225 S CA -0.542 57.817 58.200 0.265 0.000 1.071 225 S CB 0.708 64.042 63.200 0.223 0.000 0.967 225 S HN 0.304 nan 8.310 nan 0.000 0.488 226 S N 5.047 120.936 115.700 0.315 0.000 2.353 226 S HA -0.224 4.244 4.470 -0.003 0.000 0.222 226 S C 1.859 176.530 174.600 0.118 0.000 1.035 226 S CA 2.465 60.783 58.200 0.196 0.000 1.025 226 S CB -0.795 62.492 63.200 0.144 0.000 0.902 226 S HN 0.989 nan 8.310 nan 0.000 0.440 227 N N 0.598 119.370 118.700 0.120 0.000 2.166 227 N HA -0.058 4.681 4.740 -0.003 0.000 0.186 227 N C 1.672 177.221 175.510 0.066 0.000 1.019 227 N CA 1.952 55.045 53.050 0.072 0.000 0.856 227 N CB -0.735 37.785 38.487 0.056 0.000 0.993 227 N HN 0.301 nan 8.380 nan 0.000 0.426 228 S N 0.276 116.028 115.700 0.087 0.000 2.368 228 S HA -0.084 4.384 4.470 -0.003 0.000 0.225 228 S C 1.575 176.205 174.600 0.049 0.000 1.030 228 S CA 1.296 59.539 58.200 0.072 0.000 0.999 228 S CB -0.604 62.651 63.200 0.092 0.000 0.844 228 S HN 0.477 nan 8.310 nan 0.000 0.459 229 N N 0.764 119.491 118.700 0.045 0.000 2.166 229 N HA -0.030 4.708 4.740 -0.003 0.000 0.186 229 N C 1.792 177.304 175.510 0.003 0.000 1.019 229 N CA 0.757 53.815 53.050 0.014 0.000 0.856 229 N CB -0.082 38.405 38.487 -0.001 0.000 0.993 229 N HN 0.043 nan 8.380 nan 0.000 0.426 230 R N 0.610 121.120 120.500 0.017 0.000 2.120 230 R HA 0.082 4.420 4.340 -0.003 0.000 0.234 230 R C 1.755 178.058 176.300 0.006 0.000 1.123 230 R CA 0.793 56.901 56.100 0.014 0.000 0.975 230 R CB -0.573 29.745 30.300 0.030 0.000 0.866 230 R HN 0.297 nan 8.270 nan 0.000 0.446 231 L N -0.944 120.286 121.223 0.011 0.000 2.056 231 L HA -0.060 4.278 4.340 -0.003 0.000 0.207 231 L C 2.320 179.186 176.870 -0.006 0.000 1.078 231 L CA 1.391 56.235 54.840 0.007 0.000 0.749 231 L CB -0.636 41.434 42.059 0.018 0.000 0.901 231 L HN 0.196 nan 8.230 nan 0.000 0.433 232 A N -0.184 122.630 122.820 -0.011 0.000 1.930 232 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 232 A C 2.268 179.817 177.584 -0.059 0.000 1.175 232 A CA 1.624 53.639 52.037 -0.037 0.000 0.627 232 A CB -0.436 18.540 19.000 -0.040 0.000 0.815 232 A HN 0.472 nan 8.150 nan 0.000 0.443 233 E N -0.224 119.948 120.200 -0.045 0.000 2.072 233 E HA -0.167 4.181 4.350 -0.003 0.000 0.191 233 E C 1.955 178.529 176.600 -0.042 0.000 0.985 233 E CA 1.080 57.451 56.400 -0.049 0.000 0.801 233 E CB -0.195 29.483 29.700 -0.036 0.000 0.750 233 E HN 0.610 nan 8.360 nan 0.000 0.452 234 L N 0.291 121.497 121.223 -0.028 0.000 2.017 234 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 234 L C 2.468 179.321 176.870 -0.029 0.000 1.073 234 L CA 1.525 56.352 54.840 -0.022 0.000 0.745 234 L CB -0.334 41.718 42.059 -0.011 0.000 0.894 234 L HN 0.227 nan 8.230 nan 0.000 0.432 235 A N -0.860 121.939 122.820 -0.035 0.000 1.877 235 A HA -0.270 4.049 4.320 -0.003 0.000 0.216 235 A C 2.233 179.781 177.584 -0.060 0.000 1.186 235 A CA 1.722 53.735 52.037 -0.040 0.000 0.620 235 A CB -0.749 18.227 19.000 -0.039 0.000 0.822 235 A HN 0.579 nan 8.150 nan 0.000 0.443 236 Q N 0.198 119.948 119.800 -0.083 0.000 2.084 236 Q HA -0.168 4.170 4.340 -0.003 0.000 0.202 236 Q C 2.113 178.068 176.000 -0.074 0.000 0.978 236 Q CA 1.821 57.561 55.803 -0.104 0.000 0.844 236 Q CB -0.285 28.375 28.738 -0.130 0.000 0.898 236 Q HN 0.674 nan 8.270 nan 0.000 0.426 237 R N -0.660 119.806 120.500 -0.056 0.000 2.237 237 R HA 0.045 4.384 4.340 -0.003 0.000 0.219 237 R C 2.064 178.344 176.300 -0.033 0.000 1.080 237 R CA 0.972 57.047 56.100 -0.041 0.000 0.995 237 R CB -0.039 30.242 30.300 -0.032 0.000 0.875 237 R HN 0.295 nan 8.270 nan 0.000 0.462 238 M N -0.923 118.656 119.600 -0.034 0.000 2.563 238 M HA 0.155 4.634 4.480 -0.003 0.000 0.231 238 M C 0.707 176.990 176.300 -0.028 0.000 1.136 238 M CA 0.574 55.859 55.300 -0.025 0.000 1.026 238 M CB 0.997 33.585 32.600 -0.020 0.000 1.597 238 M HN 0.417 nan 8.290 nan 0.000 0.495 239 G N 0.816 109.594 108.800 -0.038 0.000 2.157 239 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.239 239 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.239 239 G C -0.142 174.732 174.900 -0.044 0.000 0.982 239 G CA -0.085 44.992 45.100 -0.038 0.000 0.650 239 G HN 0.324 nan 8.290 nan 0.000 0.527 240 K N 0.078 120.446 120.400 -0.052 0.000 2.123 240 K HA 0.716 5.034 4.320 -0.003 0.000 0.248 240 K C 0.646 177.184 176.600 -0.103 0.000 0.969 240 K CA -0.783 55.472 56.287 -0.054 0.000 0.882 240 K CB 0.678 33.157 32.500 -0.034 0.000 1.080 240 K HN 0.229 nan 8.250 nan 0.000 0.441 241 R N 0.959 121.396 120.500 -0.105 0.000 2.267 241 R HA 0.504 4.842 4.340 -0.003 0.000 0.319 241 R C -0.703 175.420 176.300 -0.295 0.000 1.067 241 R CA -0.346 55.614 56.100 -0.233 0.000 0.936 241 R CB 0.927 31.139 30.300 -0.145 0.000 1.006 241 R HN 0.610 nan 8.270 nan 0.000 0.452 242 A N 3.860 126.381 122.820 -0.500 0.000 2.365 242 A HA 0.760 5.079 4.320 -0.003 0.000 0.318 242 A C -1.197 175.959 177.584 -0.714 0.000 1.091 242 A CA -0.598 51.207 52.037 -0.387 0.000 0.763 242 A CB 0.875 19.751 19.000 -0.207 0.000 1.248 242 A HN 0.579 nan 8.150 nan 0.000 0.442 243 F N 0.996 120.806 119.950 -0.234 0.000 2.547 243 F HA 0.513 5.039 4.527 -0.003 0.000 0.316 243 F C -0.417 175.313 175.800 -0.117 0.000 1.121 243 F CA -0.701 57.121 58.000 -0.297 0.000 0.911 243 F CB 2.103 40.727 39.000 -0.627 0.000 1.179 243 F HN 0.438 nan 8.300 nan 0.000 0.443 244 L N 6.431 127.710 121.223 0.094 0.000 2.265 244 L HA 0.674 5.012 4.340 -0.003 0.000 0.288 244 L C -0.624 176.338 176.870 0.152 0.000 1.058 244 L CA -0.484 54.414 54.840 0.097 0.000 0.809 244 L CB 0.328 42.420 42.059 0.054 0.000 1.179 244 L HN 0.462 nan 8.230 nan 0.000 0.429 245 I N 1.115 121.777 120.570 0.154 0.000 2.730 245 I HA 0.425 4.594 4.170 -0.003 0.000 0.298 245 I C -0.116 176.067 176.117 0.111 0.000 1.089 245 I CA -0.471 60.928 61.300 0.166 0.000 1.041 245 I CB 1.846 39.976 38.000 0.217 0.000 1.235 245 I HN 0.520 nan 8.210 nan 0.000 0.423 246 D N 2.416 122.874 120.400 0.097 0.000 2.213 246 D HA -0.011 4.627 4.640 -0.003 0.000 0.205 246 D C -0.176 176.154 176.300 0.050 0.000 0.961 246 D CA 1.535 55.582 54.000 0.078 0.000 0.853 246 D CB 0.688 41.536 40.800 0.079 0.000 0.967 246 D HN 0.859 nan 8.370 nan 0.000 0.496 247 D N -2.698 117.726 120.400 0.040 0.000 2.692 247 D HA 0.314 4.952 4.640 -0.003 0.000 0.290 247 D C 0.419 176.718 176.300 -0.001 0.000 1.281 247 D CA -0.462 53.540 54.000 0.002 0.000 0.804 247 D CB 0.700 41.495 40.800 -0.008 0.000 1.331 247 D HN -0.166 nan 8.370 nan 0.000 0.432 248 A N 0.026 122.830 122.820 -0.026 0.000 1.986 248 A HA -0.239 4.080 4.320 -0.003 0.000 0.220 248 A C 1.752 179.299 177.584 -0.061 0.000 1.171 248 A CA 1.768 53.783 52.037 -0.038 0.000 0.640 248 A CB -0.800 18.173 19.000 -0.045 0.000 0.811 248 A HN 0.538 nan 8.150 nan 0.000 0.451 249 K N -0.442 119.927 120.400 -0.051 0.000 2.280 249 K HA -0.136 4.183 4.320 -0.003 0.000 0.202 249 K C 0.883 177.419 176.600 -0.106 0.000 1.047 249 K CA 1.256 57.501 56.287 -0.070 0.000 0.942 249 K CB -0.138 32.338 32.500 -0.040 0.000 0.739 249 K HN 0.466 nan 8.250 nan 0.000 0.457 250 D N 0.556 120.909 120.400 -0.079 0.000 2.317 250 D HA -0.057 4.581 4.640 -0.003 0.000 0.211 250 D C 0.506 176.594 176.300 -0.353 0.000 0.966 250 D CA 0.516 54.458 54.000 -0.097 0.000 0.876 250 D CB 0.128 40.967 40.800 0.065 0.000 0.927 250 D HN 0.055 nan 8.370 nan 0.000 0.519 251 I N 2.408 122.767 120.570 -0.352 0.000 2.598 251 I HA -0.046 4.122 4.170 -0.003 0.000 0.284 251 I C 0.739 176.333 176.117 -0.872 0.000 1.140 251 I CA 0.238 61.168 61.300 -0.617 0.000 1.420 251 I CB 0.088 37.938 38.000 -0.250 0.000 1.387 251 I HN -0.153 nan 8.210 nan 0.000 0.553 252 Q N 5.786 124.629 119.800 -1.595 0.000 2.256 252 Q HA 0.276 4.614 4.340 -0.003 0.000 0.257 252 Q C 0.896 176.481 176.000 -0.692 0.000 0.936 252 Q CA -0.519 54.591 55.803 -1.156 0.000 0.903 252 Q CB 1.727 29.573 28.738 -1.487 0.000 1.263 252 Q HN 0.502 nan 8.270 nan 0.000 0.440 253 E N 1.619 121.599 120.200 -0.367 0.000 2.070 253 E HA -0.238 4.110 4.350 -0.003 0.000 0.197 253 E C 1.048 177.590 176.600 -0.096 0.000 1.004 253 E CA 1.375 57.664 56.400 -0.185 0.000 0.805 253 E CB 0.280 29.905 29.700 -0.125 0.000 0.744 253 E HN 0.594 nan 8.360 nan 0.000 0.451 254 E N -0.207 119.947 120.200 -0.077 0.000 2.209 254 E HA -0.191 4.157 4.350 -0.003 0.000 0.196 254 E C 1.710 178.428 176.600 0.197 0.000 0.993 254 E CA 0.698 57.134 56.400 0.060 0.000 0.819 254 E CB -0.097 29.659 29.700 0.094 0.000 0.745 254 E HN 0.399 nan 8.360 nan 0.000 0.477 255 W N 0.174 121.411 121.300 -0.105 0.000 2.342 255 W HA -0.130 4.528 4.660 -0.003 0.000 0.297 255 W C 2.120 178.604 176.519 -0.059 0.000 1.213 255 W CA 1.261 58.513 57.345 -0.155 0.000 1.251 255 W CB -0.739 28.396 29.460 -0.541 0.000 1.136 255 W HN 0.019 nan 8.180 nan 0.000 0.526 256 V N -2.350 117.661 119.914 0.161 0.000 3.380 256 V HA 0.280 4.398 4.120 -0.003 0.000 0.307 256 V C 0.565 176.698 176.094 0.064 0.000 1.434 256 V CA -0.607 61.754 62.300 0.101 0.000 1.075 256 V CB -0.510 31.354 31.823 0.069 0.000 0.954 256 V HN -0.075 nan 8.190 nan 0.000 0.444 257 K N 2.119 122.554 120.400 0.059 0.000 2.436 257 K HA 0.032 4.350 4.320 -0.003 0.000 0.282 257 K C 0.885 177.510 176.600 0.042 0.000 1.044 257 K CA 1.063 57.372 56.287 0.037 0.000 1.028 257 K CB -0.073 32.446 32.500 0.031 0.000 0.919 257 K HN 0.582 nan 8.250 nan 0.000 0.474 258 E N 1.198 121.416 120.200 0.030 0.000 3.916 258 E HA -0.187 4.161 4.350 -0.003 0.000 0.331 258 E C -1.047 175.572 176.600 0.033 0.000 0.729 258 E CA 0.528 56.945 56.400 0.028 0.000 1.222 258 E CB -0.639 29.079 29.700 0.029 0.000 1.633 258 E HN 0.389 nan 8.360 nan 0.000 0.437 259 V N 1.535 121.473 119.914 0.041 0.000 2.555 259 V HA 0.036 4.154 4.120 -0.003 0.000 0.286 259 V C 1.439 177.553 176.094 0.033 0.000 1.044 259 V CA 1.176 63.502 62.300 0.044 0.000 1.026 259 V CB 1.480 33.340 31.823 0.061 0.000 0.981 259 V HN 0.204 nan 8.190 nan 0.000 0.480 260 K N 2.738 123.155 120.400 0.029 0.000 2.262 260 K HA 0.095 4.413 4.320 -0.003 0.000 0.200 260 K C 0.413 177.027 176.600 0.022 0.000 1.049 260 K CA 0.493 56.794 56.287 0.022 0.000 0.979 260 K CB 0.299 32.810 32.500 0.019 0.000 0.773 260 K HN 0.671 nan 8.250 nan 0.000 0.474 261 C N 1.036 120.352 119.300 0.027 0.000 2.505 261 C HA 0.520 4.979 4.460 -0.003 0.000 0.342 261 C C -1.188 173.823 174.990 0.035 0.000 1.121 261 C CA -0.845 58.189 59.018 0.026 0.000 1.306 261 C CB 0.909 28.662 27.740 0.021 0.000 1.897 261 C HN 0.135 nan 8.230 nan 0.000 0.446 262 V N 6.392 126.328 119.914 0.037 0.000 2.495 262 V HA 0.917 5.035 4.120 -0.003 0.000 0.298 262 V C 0.362 176.481 176.094 0.041 0.000 1.031 262 V CA 0.537 62.865 62.300 0.048 0.000 0.871 262 V CB 1.705 33.560 31.823 0.054 0.000 0.988 262 V HN 1.159 nan 8.190 nan 0.000 0.432 263 G N 4.906 113.733 108.800 0.046 0.000 2.400 263 G HA2 0.644 4.602 3.960 -0.003 0.000 0.333 263 G HA3 0.644 4.602 3.960 -0.003 0.000 0.333 263 G C -1.364 173.563 174.900 0.045 0.000 1.143 263 G CA -0.524 44.599 45.100 0.038 0.000 0.914 263 G HN 0.894 nan 8.290 nan 0.000 0.480 264 V N 0.484 120.420 119.914 0.035 0.000 2.709 264 V HA 0.809 4.928 4.120 -0.003 0.000 0.308 264 V C 0.133 176.244 176.094 0.029 0.000 1.062 264 V CA -0.567 61.755 62.300 0.037 0.000 0.901 264 V CB 1.746 33.586 31.823 0.029 0.000 1.003 264 V HN 0.963 nan 8.190 nan 0.000 0.425 265 T N 2.090 116.664 114.554 0.034 0.000 2.778 265 T HA 0.894 5.242 4.350 -0.003 0.000 0.293 265 T C -1.525 173.197 174.700 0.036 0.000 1.144 265 T CA 0.159 62.277 62.100 0.030 0.000 1.010 265 T CB 2.026 70.911 68.868 0.029 0.000 1.325 265 T HN 1.310 nan 8.240 nan 0.000 0.515 266 A N 0.351 123.195 122.820 0.040 0.000 2.520 266 A HA 0.804 5.122 4.320 -0.003 0.000 0.298 266 A C 0.229 177.855 177.584 0.070 0.000 1.051 266 A CA -0.219 51.850 52.037 0.054 0.000 0.690 266 A CB 1.246 20.274 19.000 0.046 0.000 1.281 266 A HN 1.176 nan 8.150 nan 0.000 0.402 267 G N -0.236 108.616 108.800 0.086 0.000 2.667 267 G HA2 0.518 4.476 3.960 -0.003 0.000 0.250 267 G HA3 0.518 4.476 3.960 -0.003 0.000 0.250 267 G C 1.131 176.102 174.900 0.119 0.000 1.212 267 G CA 0.230 45.385 45.100 0.091 0.000 0.874 267 G HN 1.782 nan 8.290 nan 0.000 0.561 268 A N -0.306 122.570 122.820 0.092 0.000 2.125 268 A HA 0.013 4.332 4.320 -0.003 0.000 0.219 268 A C 2.317 179.970 177.584 0.115 0.000 1.156 268 A CA 2.150 54.240 52.037 0.088 0.000 0.671 268 A CB -0.318 18.688 19.000 0.009 0.000 0.794 268 A HN 1.160 nan 8.150 nan 0.000 0.459 269 S N -1.537 114.248 115.700 0.142 0.000 2.540 269 S HA 0.595 5.063 4.470 -0.003 0.000 0.218 269 S C 0.603 175.418 174.600 0.357 0.000 0.977 269 S CA 0.229 58.515 58.200 0.143 0.000 0.918 269 S CB -0.079 63.195 63.200 0.122 0.000 0.806 269 S HN 0.779 nan 8.310 nan 0.000 0.496 270 A N 2.896 125.935 122.820 0.365 0.000 2.260 270 A HA 0.714 5.032 4.320 -0.003 0.000 0.308 270 A C -2.815 174.893 177.584 0.206 0.000 1.254 270 A CA -1.841 50.365 52.037 0.283 0.000 0.874 270 A CB 0.142 19.226 19.000 0.140 0.000 1.153 270 A HN 0.219 nan 8.150 nan 0.000 0.527 271 P HA 0.070 nan 4.420 nan 0.000 0.269 271 P C 0.284 177.386 177.300 -0.330 0.000 1.209 271 P CA 0.101 62.966 63.100 -0.391 0.000 0.776 271 P CB 0.759 32.392 31.700 -0.111 0.000 0.876 272 D N 2.358 122.521 120.400 -0.396 0.000 2.182 272 D HA -0.176 4.463 4.640 -0.003 0.000 0.201 272 D C 1.580 177.769 176.300 -0.185 0.000 0.986 272 D CA 0.827 54.687 54.000 -0.233 0.000 0.847 272 D CB -0.329 40.348 40.800 -0.206 0.000 0.942 272 D HN 0.150 nan 8.370 nan 0.000 0.467 273 I N 0.580 121.027 120.570 -0.205 0.000 2.335 273 I HA -0.234 3.934 4.170 -0.003 0.000 0.251 273 I C 1.857 177.843 176.117 -0.218 0.000 1.129 273 I CA 1.113 62.305 61.300 -0.180 0.000 1.402 273 I CB -0.558 37.348 38.000 -0.157 0.000 1.069 273 I HN 0.235 nan 8.210 nan 0.000 0.424 274 L N -0.633 120.414 121.223 -0.293 0.000 2.056 274 L HA -0.190 4.148 4.340 -0.003 0.000 0.207 274 L C 2.575 179.363 176.870 -0.137 0.000 1.078 274 L CA 0.804 55.489 54.840 -0.257 0.000 0.749 274 L CB -0.793 41.106 42.059 -0.266 0.000 0.901 274 L HN 0.015 nan 8.230 nan 0.000 0.433 275 V N -0.602 119.246 119.914 -0.111 0.000 2.343 275 V HA -0.260 3.858 4.120 -0.003 0.000 0.247 275 V C 2.617 178.675 176.094 -0.060 0.000 1.051 275 V CA 1.443 63.703 62.300 -0.065 0.000 1.036 275 V CB -0.541 31.249 31.823 -0.054 0.000 0.654 275 V HN 0.467 nan 8.190 nan 0.000 0.451 276 Q N 0.273 120.029 119.800 -0.074 0.000 2.096 276 Q HA -0.232 4.106 4.340 -0.003 0.000 0.204 276 Q C 2.038 178.006 176.000 -0.053 0.000 0.982 276 Q CA 2.007 57.774 55.803 -0.059 0.000 0.850 276 Q CB -0.709 27.990 28.738 -0.064 0.000 0.901 276 Q HN 0.730 nan 8.270 nan 0.000 0.422 277 N N -0.437 118.222 118.700 -0.067 0.000 2.331 277 N HA -0.077 4.661 4.740 -0.003 0.000 0.180 277 N C 1.771 177.253 175.510 -0.046 0.000 1.019 277 N CA 0.604 53.620 53.050 -0.057 0.000 0.881 277 N CB 0.086 38.532 38.487 -0.069 0.000 0.972 277 N HN -0.042 nan 8.380 nan 0.000 0.435 278 V N 0.004 119.893 119.914 -0.043 0.000 2.307 278 V HA -0.173 3.946 4.120 -0.003 0.000 0.245 278 V C 2.113 178.196 176.094 -0.019 0.000 1.045 278 V CA 1.219 63.504 62.300 -0.024 0.000 1.024 278 V CB -0.377 31.440 31.823 -0.010 0.000 0.651 278 V HN 0.131 nan 8.190 nan 0.000 0.449 279 V N 0.296 120.197 119.914 -0.020 0.000 2.287 279 V HA -0.290 3.828 4.120 -0.003 0.000 0.248 279 V C 2.715 178.798 176.094 -0.019 0.000 1.053 279 V CA 2.137 64.427 62.300 -0.015 0.000 1.027 279 V CB -1.157 30.656 31.823 -0.017 0.000 0.646 279 V HN 0.572 nan 8.190 nan 0.000 0.447 280 A N 0.278 123.083 122.820 -0.025 0.000 1.908 280 A HA -0.291 4.027 4.320 -0.003 0.000 0.218 280 A C 2.299 179.867 177.584 -0.027 0.000 1.181 280 A CA 2.351 54.373 52.037 -0.025 0.000 0.627 280 A CB -0.560 18.423 19.000 -0.028 0.000 0.818 280 A HN 0.472 nan 8.150 nan 0.000 0.445 281 R N 0.132 120.613 120.500 -0.032 0.000 2.075 281 R HA 0.017 4.356 4.340 -0.003 0.000 0.232 281 R C 1.854 178.132 176.300 -0.036 0.000 1.126 281 R CA 1.646 57.722 56.100 -0.040 0.000 0.963 281 R CB -0.936 29.334 30.300 -0.050 0.000 0.858 281 R HN 0.512 nan 8.270 nan 0.000 0.435 282 L N 0.171 121.379 121.223 -0.025 0.000 2.131 282 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 282 L C 2.507 179.369 176.870 -0.015 0.000 1.092 282 L CA 1.536 56.366 54.840 -0.016 0.000 0.759 282 L CB -0.424 41.634 42.059 -0.002 0.000 0.903 282 L HN 0.334 nan 8.230 nan 0.000 0.435 283 Q N -0.117 119.674 119.800 -0.015 0.000 2.119 283 Q HA -0.232 4.107 4.340 -0.003 0.000 0.201 283 Q C 2.116 178.106 176.000 -0.017 0.000 0.972 283 Q CA 1.469 57.264 55.803 -0.013 0.000 0.847 283 Q CB -0.042 28.688 28.738 -0.013 0.000 0.903 283 Q HN 0.637 nan 8.270 nan 0.000 0.433 284 Q N -0.067 119.719 119.800 -0.022 0.000 2.472 284 Q HA -0.038 4.301 4.340 -0.003 0.000 0.208 284 Q C 1.160 177.144 176.000 -0.027 0.000 0.958 284 Q CA 0.612 56.400 55.803 -0.024 0.000 0.932 284 Q CB 0.124 28.845 28.738 -0.029 0.000 1.007 284 Q HN 0.349 nan 8.270 nan 0.000 0.508 285 L N -0.033 121.174 121.223 -0.027 0.000 2.769 285 L HA 0.398 4.736 4.340 -0.003 0.000 0.240 285 L C 0.780 177.641 176.870 -0.016 0.000 1.163 285 L CA 0.347 55.170 54.840 -0.027 0.000 0.962 285 L CB 0.530 42.568 42.059 -0.036 0.000 1.258 285 L HN 0.549 nan 8.230 nan 0.000 0.513 286 G N -0.570 108.223 108.800 -0.012 0.000 2.231 286 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.206 286 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.206 286 G C 0.638 175.536 174.900 -0.003 0.000 0.996 286 G CA -0.354 44.742 45.100 -0.006 0.000 0.645 286 G HN 0.461 nan 8.290 nan 0.000 0.498 287 G N 0.526 109.325 108.800 -0.003 0.000 2.544 287 G HA2 0.617 4.575 3.960 -0.003 0.000 0.242 287 G HA3 0.617 4.575 3.960 -0.003 0.000 0.242 287 G C 0.845 175.744 174.900 -0.001 0.000 1.247 287 G CA 0.672 45.773 45.100 0.001 0.000 0.840 287 G HN 1.141 nan 8.290 nan 0.000 0.578 288 G N -0.295 108.506 108.800 0.001 0.000 2.695 288 G HA2 0.519 4.477 3.960 -0.003 0.000 0.213 288 G HA3 0.519 4.477 3.960 -0.003 0.000 0.213 288 G C 0.107 175.006 174.900 -0.002 0.000 1.406 288 G CA -0.401 44.699 45.100 -0.001 0.000 1.049 288 G HN 0.855 nan 8.290 nan 0.000 0.573 289 E N -0.287 119.912 120.200 -0.002 0.000 2.376 289 E HA 0.457 4.805 4.350 -0.003 0.000 0.266 289 E C 0.139 176.738 176.600 -0.001 0.000 1.009 289 E CA -0.362 56.036 56.400 -0.003 0.000 0.902 289 E CB 0.976 30.674 29.700 -0.003 0.000 0.972 289 E HN 0.480 nan 8.360 nan 0.000 0.439 290 A N 4.893 127.711 122.820 -0.003 0.000 2.488 290 A HA 0.239 4.558 4.320 -0.003 0.000 0.249 290 A C -0.026 177.558 177.584 -0.000 0.000 1.083 290 A CA -0.265 51.772 52.037 -0.001 0.000 0.768 290 A CB -0.025 18.973 19.000 -0.004 0.000 1.017 290 A HN 0.711 nan 8.150 nan 0.000 0.496 291 I N 4.663 125.234 120.570 0.003 0.000 2.354 291 I HA 0.247 4.416 4.170 -0.003 0.000 0.286 291 I C -2.358 173.761 176.117 0.004 0.000 1.007 291 I CA -2.072 59.230 61.300 0.003 0.000 1.167 291 I CB 2.040 40.042 38.000 0.005 0.000 1.320 291 I HN 0.403 nan 8.210 nan 0.000 0.458 292 P HA 0.225 nan 4.420 nan 0.000 0.276 292 P C -0.506 176.798 177.300 0.006 0.000 1.243 292 P CA -0.143 62.959 63.100 0.004 0.000 0.768 292 P CB 0.599 32.300 31.700 0.002 0.000 0.856 293 L N 2.722 123.950 121.223 0.008 0.000 2.418 293 L HA 0.220 4.558 4.340 -0.003 0.000 0.265 293 L C 1.163 178.039 176.870 0.010 0.000 1.143 293 L CA -0.647 54.199 54.840 0.009 0.000 0.809 293 L CB 0.340 42.406 42.059 0.011 0.000 1.124 293 L HN 0.276 nan 8.230 nan 0.000 0.456 294 E N 1.304 121.510 120.200 0.009 0.000 2.373 294 E HA 0.450 4.798 4.350 -0.003 0.000 0.267 294 E C 0.022 176.629 176.600 0.013 0.000 1.032 294 E CA 0.035 56.441 56.400 0.010 0.000 0.889 294 E CB 1.583 31.289 29.700 0.009 0.000 0.984 294 E HN 0.761 nan 8.360 nan 0.000 0.425 295 G N 1.223 110.031 108.800 0.015 0.000 2.649 295 G HA2 0.364 4.322 3.960 -0.003 0.000 0.290 295 G HA3 0.364 4.322 3.960 -0.003 0.000 0.290 295 G C -0.924 173.990 174.900 0.022 0.000 1.426 295 G CA -1.020 44.091 45.100 0.019 0.000 0.794 295 G HN 0.363 nan 8.290 nan 0.000 0.483 296 R N 0.590 121.107 120.500 0.027 0.000 2.537 296 R HA 0.153 4.491 4.340 -0.003 0.000 0.281 296 R C 0.365 176.687 176.300 0.037 0.000 0.988 296 R CA 0.209 56.328 56.100 0.033 0.000 1.077 296 R CB 0.267 30.593 30.300 0.043 0.000 0.932 296 R HN 0.556 nan 8.270 nan 0.000 0.409 297 E N 3.114 123.331 120.200 0.029 0.000 2.313 297 E HA 0.056 4.404 4.350 -0.003 0.000 0.276 297 E C -0.861 175.758 176.600 0.031 0.000 1.031 297 E CA -0.301 56.115 56.400 0.025 0.000 0.857 297 E CB 0.748 30.454 29.700 0.010 0.000 1.040 297 E HN 0.596 nan 8.360 nan 0.000 0.408 298 E N 2.593 122.816 120.200 0.040 0.000 2.183 298 E HA 0.167 4.515 4.350 -0.003 0.000 0.271 298 E C -0.365 176.219 176.600 -0.027 0.000 0.919 298 E CA -0.544 55.878 56.400 0.037 0.000 0.781 298 E CB 1.109 30.901 29.700 0.152 0.000 1.140 298 E HN 0.523 nan 8.360 nan 0.000 0.402 299 N N 1.755 120.394 118.700 -0.102 0.000 2.184 299 N HA 0.143 4.881 4.740 -0.003 0.000 0.234 299 N C -0.495 174.905 175.510 -0.184 0.000 1.282 299 N CA -0.224 52.761 53.050 -0.110 0.000 0.877 299 N CB 0.260 38.696 38.487 -0.084 0.000 1.184 299 N HN 0.306 nan 8.380 nan 0.000 0.510 300 I N 0.861 121.246 120.570 -0.308 0.000 2.428 300 I HA 0.358 4.527 4.170 -0.003 0.000 0.289 300 I C -0.403 175.452 176.117 -0.437 0.000 1.019 300 I CA -0.913 60.114 61.300 -0.455 0.000 1.351 300 I CB 1.394 38.927 38.000 -0.779 0.000 1.412 300 I HN -0.216 nan 8.210 nan 0.000 0.513 301 V N 6.658 126.308 119.914 -0.439 0.000 2.760 301 V HA 0.422 4.540 4.120 -0.003 0.000 0.309 301 V C -0.828 175.080 176.094 -0.310 0.000 1.077 301 V CA -0.622 61.485 62.300 -0.321 0.000 0.910 301 V CB 2.164 33.914 31.823 -0.122 0.000 1.008 301 V HN 0.417 nan 8.190 nan 0.000 0.424 302 F N 2.112 122.064 119.950 0.004 0.000 2.403 302 F HA 0.465 4.990 4.527 -0.002 0.000 0.355 302 F C 0.758 176.561 175.800 0.004 0.000 1.119 302 F CA -0.668 57.333 58.000 0.001 0.000 1.007 302 F CB 1.394 40.397 39.000 0.005 0.000 1.194 302 F HN 0.482 nan 8.300 nan 0.000 0.443 303 E N 2.290 122.601 120.200 0.185 0.000 2.404 303 E HA 0.218 4.566 4.350 -0.003 0.000 0.261 303 E C -0.232 176.418 176.600 0.082 0.000 1.074 303 E CA -0.556 55.904 56.400 0.101 0.000 0.917 303 E CB 1.436 31.178 29.700 0.070 0.000 0.965 303 E HN 0.464 nan 8.360 nan 0.000 0.433 304 V N 0.202 120.145 119.914 0.047 0.000 3.003 304 V HA 0.257 4.375 4.120 -0.003 0.000 0.305 304 V C -1.997 174.107 176.094 0.018 0.000 1.078 304 V CA -1.781 60.531 62.300 0.019 0.000 1.083 304 V CB 0.073 31.886 31.823 -0.018 0.000 1.039 304 V HN 0.573 nan 8.190 nan 0.000 0.481 305 P HA 0.069 nan 4.420 nan 0.000 0.266 305 P C 0.570 177.888 177.300 0.030 0.000 1.195 305 P CA -0.101 63.028 63.100 0.048 0.000 0.768 305 P CB 0.522 32.287 31.700 0.109 0.000 0.838 306 K N 2.347 122.775 120.400 0.046 0.000 2.127 306 K HA -0.242 4.076 4.320 -0.003 0.000 0.208 306 K C 1.170 177.792 176.600 0.037 0.000 1.047 306 K CA 1.878 58.187 56.287 0.036 0.000 0.927 306 K CB -0.593 31.933 32.500 0.042 0.000 0.716 306 K HN 0.265 nan 8.250 nan 0.000 0.450 307 E N 0.998 121.244 120.200 0.078 0.000 2.265 307 E HA -0.069 4.279 4.350 -0.003 0.000 0.196 307 E C 1.501 178.113 176.600 0.020 0.000 0.996 307 E CA 0.958 57.423 56.400 0.109 0.000 0.832 307 E CB -0.063 29.796 29.700 0.265 0.000 0.756 307 E HN 0.367 nan 8.360 nan 0.000 0.491 308 L N 0.959 122.139 121.223 -0.072 0.000 2.728 308 L HA 0.237 4.575 4.340 -0.003 0.000 0.238 308 L C 0.846 177.647 176.870 -0.116 0.000 1.143 308 L CA -0.426 54.313 54.840 -0.169 0.000 0.937 308 L CB -0.059 41.811 42.059 -0.314 0.000 1.225 308 L HN 0.090 nan 8.230 nan 0.000 0.507 309 R N 0.000 120.460 120.500 -0.066 0.000 2.786 309 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 309 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 309 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535