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 2an2_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHAAILWNEA KAFIAECYAE LGKAEEVADR LDSIKSEIDL TGSYVHTKEE DATA SEQUENCE LEHGAKMAWR NSNRCIGRLF WNSLNVIDRR DVRTKEDVRD ALFHHIETAT DATA SEQUENCE NNGKIRPSIT IFPPEEKGEK QVEIWNHQLI RYAGYEXXGE AIGDPASCSL DATA SEQUENCE TAACEQLGWR GERTDFDLLP LIFRMKGDEQ PVWYELPRSL VIEVPITHPD DATA SEQUENCE IEAFSDLELK WYGVPIISDM KLEVGGIHYN AAPFNGWYMG TEIGARNLAD DATA SEQUENCE EKRYDKLKKV ASVIGISTNY NTDLWKDQAL VELNKAVLYS YKKQGVSIVD DATA SEQUENCE HHTAASQFKR FEEQEEEAGR KLTGDWTWLI PPISGSATHI FHRSYDNSIV DATA SEQUENCE KPNYFYQDKP YE 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.574 174.600 -0.043 0.000 1.055 -2 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 -2 S CB 0.000 63.107 63.200 -0.156 0.000 0.593 -1 H N 1.473 120.561 119.070 0.031 0.000 2.423 -1 H HA 0.297 4.860 4.556 0.011 0.000 0.297 -1 H C 2.271 177.640 175.328 0.068 0.000 1.075 -1 H CA 1.440 57.512 56.048 0.041 0.000 1.342 -1 H CB -0.378 29.395 29.762 0.018 0.000 1.395 -1 H HN 0.531 nan 8.280 nan 0.000 0.530 0 A N 0.501 123.420 122.820 0.165 0.000 2.119 0 A HA 0.154 4.480 4.320 0.010 0.000 0.216 0 A C 2.496 180.164 177.584 0.140 0.000 1.152 0 A CA 1.053 53.167 52.037 0.128 0.000 0.708 0 A CB -0.283 18.757 19.000 0.068 0.000 0.805 0 A HN 0.402 nan 8.150 nan 0.000 0.460 1 A N 0.028 122.926 122.820 0.130 0.000 1.887 1 A HA 0.156 4.482 4.320 0.010 0.000 0.212 1 A C 1.890 179.589 177.584 0.192 0.000 1.198 1 A CA 1.040 53.169 52.037 0.154 0.000 0.628 1 A CB -0.323 18.732 19.000 0.092 0.000 0.847 1 A HN 0.322 nan 8.150 nan 0.000 0.449 2 I N -0.074 120.591 120.570 0.159 0.000 2.179 2 I HA -0.205 3.971 4.170 0.010 0.000 0.242 2 I C 2.454 178.673 176.117 0.171 0.000 1.088 2 I CA 1.216 62.605 61.300 0.148 0.000 1.357 2 I CB -1.402 36.691 38.000 0.156 0.000 1.051 2 I HN 0.338 nan 8.210 nan 0.000 0.409 3 L N 0.696 122.048 121.223 0.215 0.000 2.013 3 L HA -0.249 4.097 4.340 0.010 0.000 0.212 3 L C 2.549 179.586 176.870 0.278 0.000 1.073 3 L CA 1.970 56.960 54.840 0.249 0.000 0.753 3 L CB -0.851 41.369 42.059 0.269 0.000 0.890 3 L HN 0.422 nan 8.230 nan 0.000 0.432 4 W N 0.252 121.587 121.300 0.059 0.000 2.338 4 W HA -0.278 4.388 4.660 0.010 0.000 0.304 4 W C 2.155 178.683 176.519 0.015 0.000 1.212 4 W CA 1.553 58.901 57.345 0.004 0.000 1.264 4 W CB -0.180 29.275 29.460 -0.009 0.000 1.142 4 W HN 0.346 nan 8.180 nan 0.000 0.512 5 N N 0.714 119.394 118.700 -0.034 0.000 2.084 5 N HA -0.202 4.544 4.740 0.010 0.000 0.190 5 N C 1.474 176.907 175.510 -0.129 0.000 1.030 5 N CA 1.856 54.811 53.050 -0.158 0.000 0.849 5 N CB -0.971 37.505 38.487 -0.017 0.000 1.012 5 N HN 0.298 nan 8.380 nan 0.000 0.423 6 E N 1.263 121.456 120.200 -0.012 0.000 2.077 6 E HA -0.087 4.270 4.350 0.010 0.000 0.193 6 E C 1.987 178.627 176.600 0.068 0.000 0.989 6 E CA 0.907 57.329 56.400 0.037 0.000 0.800 6 E CB -0.318 29.423 29.700 0.068 0.000 0.746 6 E HN 0.338 nan 8.360 nan 0.000 0.452 7 A N 2.012 124.862 122.820 0.050 0.000 1.908 7 A HA -0.237 4.089 4.320 0.010 0.000 0.218 7 A C 2.116 179.623 177.584 -0.127 0.000 1.181 7 A CA 1.707 53.780 52.037 0.059 0.000 0.627 7 A CB -0.381 18.561 19.000 -0.097 0.000 0.818 7 A HN 0.112 nan 8.150 nan 0.000 0.445 8 K N -0.507 119.641 120.400 -0.419 0.000 2.002 8 K HA -0.111 4.215 4.320 0.010 0.000 0.209 8 K C 2.408 178.881 176.600 -0.211 0.000 1.048 8 K CA 1.252 57.254 56.287 -0.475 0.000 0.930 8 K CB -0.411 31.692 32.500 -0.662 0.000 0.714 8 K HN 0.436 nan 8.250 nan 0.000 0.438 9 A N 1.273 124.021 122.820 -0.121 0.000 1.908 9 A HA -0.208 4.119 4.320 0.010 0.000 0.218 9 A C 2.032 179.641 177.584 0.042 0.000 1.181 9 A CA 1.478 53.495 52.037 -0.033 0.000 0.627 9 A CB -0.744 18.256 19.000 0.000 0.000 0.818 9 A HN 0.385 nan 8.150 nan 0.000 0.445 10 F N 0.996 120.941 119.950 -0.008 0.000 2.051 10 F HA -0.167 4.366 4.527 0.009 0.000 0.296 10 F C 2.014 177.871 175.800 0.095 0.000 1.122 10 F CA 1.584 59.625 58.000 0.067 0.000 1.201 10 F CB -0.253 38.830 39.000 0.138 0.000 0.978 10 F HN 0.146 nan 8.300 nan 0.000 0.472 11 I N 1.105 121.584 120.570 -0.152 0.000 2.151 11 I HA -0.325 3.852 4.170 0.010 0.000 0.243 11 I C 2.750 178.710 176.117 -0.263 0.000 1.080 11 I CA 1.562 62.693 61.300 -0.281 0.000 1.339 11 I CB -2.220 35.646 38.000 -0.222 0.000 1.039 11 I HN 0.312 nan 8.210 nan 0.000 0.409 12 A N 0.491 123.193 122.820 -0.196 0.000 1.851 12 A HA -0.266 4.061 4.320 0.010 0.000 0.216 12 A C 2.394 179.927 177.584 -0.085 0.000 1.195 12 A CA 1.991 53.949 52.037 -0.132 0.000 0.622 12 A CB -0.886 18.047 19.000 -0.112 0.000 0.831 12 A HN 0.502 nan 8.150 nan 0.000 0.444 13 E N -0.786 119.356 120.200 -0.096 0.000 2.153 13 E HA -0.223 4.133 4.350 0.010 0.000 0.194 13 E C 2.086 178.634 176.600 -0.087 0.000 0.988 13 E CA 1.301 57.662 56.400 -0.066 0.000 0.811 13 E CB -0.287 29.395 29.700 -0.030 0.000 0.746 13 E HN 0.661 nan 8.360 nan 0.000 0.466 14 C N 0.006 119.171 119.300 -0.225 0.000 2.462 14 C HA -0.133 4.333 4.460 0.010 0.000 0.278 14 C C 2.446 177.376 174.990 -0.101 0.000 1.253 14 C CA 0.746 59.622 59.018 -0.236 0.000 1.713 14 C CB -1.259 26.107 27.740 -0.623 0.000 2.049 14 C HN 0.541 nan 8.230 nan 0.000 0.477 15 Y N 1.741 121.898 120.300 -0.238 0.000 2.293 15 Y HA 0.046 4.603 4.550 0.011 0.000 0.291 15 Y C 2.732 178.558 175.900 -0.124 0.000 1.137 15 Y CA 1.260 59.264 58.100 -0.160 0.000 1.202 15 Y CB -1.154 37.236 38.460 -0.117 0.000 0.990 15 Y HN 0.426 nan 8.280 nan 0.000 0.537 16 A N 0.066 122.908 122.820 0.037 0.000 1.933 16 A HA -0.200 4.126 4.320 0.010 0.000 0.218 16 A C 2.113 179.684 177.584 -0.022 0.000 1.175 16 A CA 1.791 53.831 52.037 0.003 0.000 0.628 16 A CB -0.534 18.463 19.000 -0.004 0.000 0.814 16 A HN 0.503 nan 8.150 nan 0.000 0.444 17 E N -0.367 119.810 120.200 -0.039 0.000 2.152 17 E HA -0.061 4.295 4.350 0.010 0.000 0.192 17 E C 1.599 178.136 176.600 -0.104 0.000 0.983 17 E CA 0.892 57.277 56.400 -0.025 0.000 0.818 17 E CB -0.188 29.550 29.700 0.063 0.000 0.758 17 E HN 0.633 nan 8.360 nan 0.000 0.467 18 L N -0.457 120.635 121.223 -0.217 0.000 2.554 18 L HA 0.141 4.487 4.340 0.010 0.000 0.226 18 L C 1.262 178.043 176.870 -0.147 0.000 1.137 18 L CA 0.320 55.007 54.840 -0.255 0.000 0.863 18 L CB -0.014 41.794 42.059 -0.417 0.000 0.985 18 L HN 0.220 nan 8.230 nan 0.000 0.451 19 G N 1.125 109.873 108.800 -0.087 0.000 2.198 19 G HA2 -0.299 3.667 3.960 0.010 0.000 0.257 19 G HA3 -0.299 3.667 3.960 0.010 0.000 0.257 19 G C 0.311 175.194 174.900 -0.029 0.000 1.042 19 G CA 0.087 45.161 45.100 -0.044 0.000 0.791 19 G HN 0.448 nan 8.290 nan 0.000 0.502 20 K N -0.280 120.112 120.400 -0.013 0.000 3.205 20 K HA 0.573 4.899 4.320 0.010 0.000 0.202 20 K C 1.690 178.391 176.600 0.169 0.000 1.160 20 K CA 0.137 56.459 56.287 0.059 0.000 0.995 20 K CB 0.673 33.174 32.500 0.002 0.000 1.041 20 K HN 0.337 nan 8.250 nan 0.000 0.507 21 A N 1.108 123.980 122.820 0.086 0.000 2.019 21 A HA -0.182 4.144 4.320 0.010 0.000 0.219 21 A C 1.640 179.248 177.584 0.040 0.000 1.164 21 A CA 1.368 53.441 52.037 0.061 0.000 0.644 21 A CB -0.109 18.906 19.000 0.024 0.000 0.805 21 A HN 0.440 nan 8.150 nan 0.000 0.449 22 E N 0.741 120.969 120.200 0.046 0.000 2.208 22 E HA -0.129 4.227 4.350 0.010 0.000 0.193 22 E C 1.359 177.976 176.600 0.029 0.000 0.988 22 E CA 1.281 57.698 56.400 0.029 0.000 0.828 22 E CB -0.338 29.379 29.700 0.028 0.000 0.763 22 E HN 0.766 nan 8.360 nan 0.000 0.478 23 E N 0.703 120.946 120.200 0.071 0.000 2.502 23 E HA -0.005 4.351 4.350 0.010 0.000 0.194 23 E C 1.417 177.959 176.600 -0.096 0.000 1.062 23 E CA 0.105 56.543 56.400 0.063 0.000 0.867 23 E CB 0.235 30.067 29.700 0.220 0.000 0.888 23 E HN 0.093 nan 8.360 nan 0.000 0.510 24 V N 1.329 121.155 119.914 -0.146 0.000 2.307 24 V HA -0.264 3.862 4.120 0.010 0.000 0.245 24 V C 2.381 178.371 176.094 -0.173 0.000 1.045 24 V CA 1.946 64.080 62.300 -0.277 0.000 1.024 24 V CB -0.627 31.076 31.823 -0.200 0.000 0.651 24 V HN 0.344 nan 8.190 nan 0.000 0.449 25 A N 0.241 123.008 122.820 -0.087 0.000 1.845 25 A HA -0.263 4.063 4.320 0.010 0.000 0.215 25 A C 2.036 179.602 177.584 -0.029 0.000 1.195 25 A CA 2.083 54.094 52.037 -0.043 0.000 0.616 25 A CB -0.776 18.212 19.000 -0.020 0.000 0.832 25 A HN 0.547 nan 8.150 nan 0.000 0.443 26 D N -0.719 119.665 120.400 -0.027 0.000 2.116 26 D HA -0.192 4.454 4.640 0.010 0.000 0.193 26 D C 2.106 178.397 176.300 -0.013 0.000 0.998 26 D CA 1.821 55.816 54.000 -0.009 0.000 0.836 26 D CB -0.337 40.466 40.800 0.004 0.000 0.951 26 D HN 0.352 nan 8.370 nan 0.000 0.449 27 R N 1.039 121.508 120.500 -0.052 0.000 2.081 27 R HA -0.029 4.317 4.340 0.010 0.000 0.235 27 R C 2.418 178.696 176.300 -0.037 0.000 1.131 27 R CA 0.873 56.940 56.100 -0.056 0.000 0.960 27 R CB -0.911 29.289 30.300 -0.167 0.000 0.856 27 R HN 0.194 nan 8.270 nan 0.000 0.436 28 L N 0.327 121.522 121.223 -0.047 0.000 2.131 28 L HA -0.182 4.164 4.340 0.010 0.000 0.210 28 L C 1.590 178.568 176.870 0.179 0.000 1.092 28 L CA 1.436 56.313 54.840 0.062 0.000 0.759 28 L CB -0.455 41.621 42.059 0.028 0.000 0.903 28 L HN 0.260 nan 8.230 nan 0.000 0.435 29 D N -0.716 119.731 120.400 0.079 0.000 2.117 29 D HA -0.122 4.524 4.640 0.010 0.000 0.198 29 D C 2.371 178.672 176.300 0.001 0.000 0.982 29 D CA 1.225 55.248 54.000 0.038 0.000 0.828 29 D CB 0.006 40.816 40.800 0.016 0.000 0.967 29 D HN 0.125 nan 8.370 nan 0.000 0.464 30 S N 0.378 116.085 115.700 0.011 0.000 2.399 30 S HA -0.058 4.419 4.470 0.010 0.000 0.231 30 S C 2.172 176.774 174.600 0.003 0.000 1.022 30 S CA 0.425 58.631 58.200 0.010 0.000 0.983 30 S CB -0.053 63.164 63.200 0.030 0.000 0.803 30 S HN 0.264 nan 8.310 nan 0.000 0.480 31 I N 1.154 121.726 120.570 0.002 0.000 2.252 31 I HA -0.158 4.018 4.170 0.010 0.000 0.245 31 I C 2.466 178.539 176.117 -0.074 0.000 1.102 31 I CA 1.021 62.290 61.300 -0.052 0.000 1.385 31 I CB -0.223 37.680 38.000 -0.162 0.000 1.064 31 I HN 0.171 nan 8.210 nan 0.000 0.414 32 K N 1.459 121.780 120.400 -0.131 0.000 2.009 32 K HA -0.155 4.171 4.320 0.010 0.000 0.210 32 K C 2.124 178.563 176.600 -0.268 0.000 1.049 32 K CA 2.210 58.221 56.287 -0.460 0.000 0.929 32 K CB -0.531 31.613 32.500 -0.593 0.000 0.714 32 K HN 0.117 nan 8.250 nan 0.000 0.440 33 S N 0.621 116.228 115.700 -0.156 0.000 2.370 33 S HA -0.188 4.288 4.470 0.010 0.000 0.226 33 S C 1.906 176.469 174.600 -0.062 0.000 1.033 33 S CA 1.617 59.758 58.200 -0.099 0.000 1.011 33 S CB -0.403 62.763 63.200 -0.057 0.000 0.852 33 S HN 0.483 nan 8.310 nan 0.000 0.457 34 E N 0.600 120.782 120.200 -0.030 0.000 2.110 34 E HA -0.094 4.262 4.350 0.010 0.000 0.193 34 E C 1.800 178.417 176.600 0.029 0.000 0.988 34 E CA 0.885 57.298 56.400 0.021 0.000 0.804 34 E CB -0.131 29.616 29.700 0.077 0.000 0.745 34 E HN 0.512 nan 8.360 nan 0.000 0.458 35 I N 1.091 121.661 120.570 -0.001 0.000 2.546 35 I HA -0.202 3.974 4.170 0.010 0.000 0.255 35 I C 1.454 177.558 176.117 -0.022 0.000 1.163 35 I CA 0.565 61.876 61.300 0.018 0.000 1.457 35 I CB -0.162 37.842 38.000 0.007 0.000 1.092 35 I HN 0.086 nan 8.210 nan 0.000 0.434 36 D N 0.994 121.355 120.400 -0.064 0.000 2.154 36 D HA -0.100 4.546 4.640 0.010 0.000 0.211 36 D C 2.168 178.450 176.300 -0.030 0.000 0.977 36 D CA 0.796 54.759 54.000 -0.062 0.000 0.869 36 D CB -0.542 40.203 40.800 -0.092 0.000 1.022 36 D HN 0.182 nan 8.370 nan 0.000 0.461 37 L N 0.720 121.928 121.223 -0.026 0.000 1.978 37 L HA -0.271 4.075 4.340 0.010 0.000 0.218 37 L C 2.359 179.230 176.870 0.002 0.000 1.075 37 L CA 2.646 57.479 54.840 -0.010 0.000 0.767 37 L CB -0.408 41.649 42.059 -0.004 0.000 0.890 37 L HN 0.238 nan 8.230 nan 0.000 0.434 38 T N -5.190 109.373 114.554 0.014 0.000 3.042 38 T HA 0.309 4.665 4.350 0.010 0.000 0.245 38 T C 1.305 176.019 174.700 0.024 0.000 1.029 38 T CA 0.548 62.660 62.100 0.021 0.000 1.120 38 T CB 0.792 69.678 68.868 0.031 0.000 0.917 38 T HN 0.591 nan 8.240 nan 0.000 0.467 39 G N -0.036 108.784 108.800 0.032 0.000 2.205 39 G HA2 0.032 3.998 3.960 0.010 0.000 0.180 39 G HA3 0.032 3.998 3.960 0.010 0.000 0.180 39 G C 0.089 175.031 174.900 0.070 0.000 1.004 39 G CA 0.280 45.404 45.100 0.040 0.000 0.670 39 G HN 1.010 nan 8.290 nan 0.000 0.496 40 S N -1.441 114.314 115.700 0.091 0.000 2.724 40 S HA 0.780 5.256 4.470 0.010 0.000 0.278 40 S C -1.428 173.300 174.600 0.214 0.000 1.190 40 S CA 0.210 58.496 58.200 0.144 0.000 0.860 40 S CB 0.948 64.179 63.200 0.051 0.000 1.206 40 S HN 1.745 nan 8.310 nan 0.000 0.507 41 Y N -0.945 119.346 120.300 -0.015 0.000 2.638 41 Y HA 0.872 5.429 4.550 0.011 0.000 0.339 41 Y C -1.460 174.404 175.900 -0.060 0.000 1.084 41 Y CA -1.218 56.864 58.100 -0.029 0.000 1.068 41 Y CB 0.727 39.174 38.460 -0.021 0.000 1.294 41 Y HN 0.355 nan 8.280 nan 0.000 0.480 42 V N 3.347 123.271 119.914 0.017 0.000 2.378 42 V HA 0.283 4.409 4.120 0.010 0.000 0.288 42 V C -0.199 175.921 176.094 0.044 0.000 1.016 42 V CA -0.735 61.545 62.300 -0.034 0.000 0.840 42 V CB 0.660 32.519 31.823 0.061 0.000 0.994 42 V HN 0.826 nan 8.190 nan 0.000 0.431 43 H N 2.399 121.519 119.070 0.083 0.000 2.771 43 H HA 0.213 4.775 4.556 0.010 0.000 0.364 43 H C 0.635 176.073 175.328 0.183 0.000 1.133 43 H CA 0.349 56.513 56.048 0.193 0.000 1.423 43 H CB 1.370 31.237 29.762 0.175 0.000 1.425 43 H HN 0.744 nan 8.280 nan 0.000 0.606 44 T N -0.947 113.820 114.554 0.355 0.000 2.899 44 T HA 0.147 4.503 4.350 0.010 0.000 0.284 44 T C 1.327 176.142 174.700 0.193 0.000 1.004 44 T CA -1.007 61.234 62.100 0.235 0.000 1.043 44 T CB 1.389 70.390 68.868 0.223 0.000 1.013 44 T HN 0.478 nan 8.240 nan 0.000 0.518 45 K N 0.461 120.938 120.400 0.128 0.000 2.127 45 K HA -0.229 4.097 4.320 0.010 0.000 0.208 45 K C 2.183 178.836 176.600 0.087 0.000 1.047 45 K CA 2.041 58.381 56.287 0.088 0.000 0.927 45 K CB -0.133 32.403 32.500 0.060 0.000 0.716 45 K HN 0.853 nan 8.250 nan 0.000 0.450 46 E N 1.186 121.441 120.200 0.091 0.000 2.015 46 E HA -0.205 4.151 4.350 0.010 0.000 0.191 46 E C 1.782 178.457 176.600 0.125 0.000 0.991 46 E CA 1.245 57.688 56.400 0.070 0.000 0.802 46 E CB 0.129 29.834 29.700 0.008 0.000 0.759 46 E HN 0.277 nan 8.360 nan 0.000 0.447 47 E N 0.421 120.741 120.200 0.200 0.000 2.049 47 E HA -0.248 4.108 4.350 0.010 0.000 0.198 47 E C 2.239 179.023 176.600 0.307 0.000 1.007 47 E CA 1.376 57.990 56.400 0.356 0.000 0.809 47 E CB -0.249 29.814 29.700 0.604 0.000 0.749 47 E HN 0.207 nan 8.360 nan 0.000 0.450 48 L N 1.577 122.881 121.223 0.135 0.000 2.042 48 L HA -0.226 4.120 4.340 0.010 0.000 0.210 48 L C 2.302 179.152 176.870 -0.033 0.000 1.076 48 L CA 1.978 56.767 54.840 -0.085 0.000 0.749 48 L CB -0.404 41.604 42.059 -0.085 0.000 0.893 48 L HN 0.130 nan 8.230 nan 0.000 0.432 49 E N -1.535 118.696 120.200 0.050 0.000 2.038 49 E HA -0.343 4.013 4.350 0.010 0.000 0.195 49 E C 2.219 178.897 176.600 0.130 0.000 1.000 49 E CA 1.633 58.073 56.400 0.066 0.000 0.803 49 E CB -0.243 29.506 29.700 0.080 0.000 0.750 49 E HN 0.703 nan 8.360 nan 0.000 0.448 50 H N -0.848 118.285 119.070 0.104 0.000 2.423 50 H HA 0.031 4.593 4.556 0.009 0.000 0.297 50 H C 1.819 177.272 175.328 0.208 0.000 1.075 50 H CA 1.689 57.836 56.048 0.164 0.000 1.342 50 H CB -0.323 29.520 29.762 0.134 0.000 1.395 50 H HN 0.282 nan 8.280 nan 0.000 0.530 51 G N -0.376 108.594 108.800 0.284 0.000 2.422 51 G HA2 -0.250 3.716 3.960 0.010 0.000 0.218 51 G HA3 -0.250 3.716 3.960 0.010 0.000 0.218 51 G C 1.805 176.687 174.900 -0.030 0.000 1.146 51 G CA 0.709 45.918 45.100 0.181 0.000 0.769 51 G HN 0.542 nan 8.290 nan 0.000 0.547 52 A N 0.436 123.227 122.820 -0.048 0.000 1.970 52 A HA 0.153 4.479 4.320 0.010 0.000 0.216 52 A C 2.274 179.921 177.584 0.104 0.000 1.170 52 A CA 1.579 53.593 52.037 -0.038 0.000 0.645 52 A CB -0.168 18.811 19.000 -0.034 0.000 0.816 52 A HN 0.364 nan 8.150 nan 0.000 0.447 53 K N -0.813 119.663 120.400 0.126 0.000 2.116 53 K HA 0.078 4.404 4.320 0.010 0.000 0.203 53 K C 1.986 178.725 176.600 0.231 0.000 1.052 53 K CA 1.223 57.680 56.287 0.283 0.000 0.952 53 K CB -0.213 32.435 32.500 0.246 0.000 0.729 53 K HN 0.452 nan 8.250 nan 0.000 0.446 54 M N 0.415 120.018 119.600 0.004 0.000 2.132 54 M HA -0.114 4.372 4.480 0.010 0.000 0.263 54 M C 2.413 178.676 176.300 -0.060 0.000 1.065 54 M CA 1.416 56.647 55.300 -0.116 0.000 1.122 54 M CB -0.333 32.253 32.600 -0.023 0.000 1.365 54 M HN 0.181 nan 8.290 nan 0.000 0.411 55 A N -0.295 122.506 122.820 -0.032 0.000 1.978 55 A HA -0.214 4.112 4.320 0.010 0.000 0.220 55 A C 1.870 179.547 177.584 0.154 0.000 1.170 55 A CA 1.303 53.276 52.037 -0.108 0.000 0.636 55 A CB -0.969 17.756 19.000 -0.458 0.000 0.810 55 A HN 0.754 nan 8.150 nan 0.000 0.448 56 W N 0.705 122.031 121.300 0.042 0.000 2.408 56 W HA -0.047 4.618 4.660 0.009 0.000 0.311 56 W C 2.271 178.731 176.519 -0.099 0.000 1.190 56 W CA 1.283 58.619 57.345 -0.016 0.000 1.321 56 W CB -0.770 28.681 29.460 -0.014 0.000 1.143 56 W HN 0.347 nan 8.180 nan 0.000 0.501 57 R N 0.417 120.902 120.500 -0.025 0.000 2.170 57 R HA -0.170 4.176 4.340 0.010 0.000 0.242 57 R C 1.241 177.494 176.300 -0.077 0.000 1.145 57 R CA 1.671 57.600 56.100 -0.286 0.000 0.984 57 R CB -0.443 29.402 30.300 -0.759 0.000 0.869 57 R HN 0.123 nan 8.270 nan 0.000 0.455 58 N N -0.158 118.513 118.700 -0.049 0.000 2.270 58 N HA 0.015 4.761 4.740 0.010 0.000 0.198 58 N C -0.563 174.929 175.510 -0.029 0.000 1.117 58 N CA 0.222 53.252 53.050 -0.033 0.000 0.845 58 N CB 1.012 39.461 38.487 -0.062 0.000 0.980 58 N HN -0.052 nan 8.380 nan 0.000 0.486 59 S N 2.083 117.787 115.700 0.008 0.000 3.530 59 S HA 0.119 4.595 4.470 0.010 0.000 0.279 59 S C 1.129 175.699 174.600 -0.051 0.000 1.280 59 S CA -0.537 57.638 58.200 -0.042 0.000 0.946 59 S CB -0.041 63.150 63.200 -0.014 0.000 1.501 59 S HN 0.192 nan 8.310 nan 0.000 0.498 60 N N 3.127 121.786 118.700 -0.069 0.000 2.187 60 N HA -0.204 4.542 4.740 0.010 0.000 0.194 60 N C 1.347 176.800 175.510 -0.096 0.000 1.002 60 N CA 1.447 54.468 53.050 -0.049 0.000 0.882 60 N CB -0.075 38.376 38.487 -0.060 0.000 1.003 60 N HN 0.571 nan 8.380 nan 0.000 0.443 61 R N -1.267 119.146 120.500 -0.146 0.000 2.300 61 R HA 0.207 4.553 4.340 0.010 0.000 0.199 61 R C 0.111 176.389 176.300 -0.036 0.000 0.920 61 R CA -0.159 55.886 56.100 -0.091 0.000 1.046 61 R CB 0.171 30.309 30.300 -0.270 0.000 0.984 61 R HN 0.059 nan 8.270 nan 0.000 0.493 62 C N 0.981 120.235 119.300 -0.076 0.000 2.347 62 C HA 0.287 4.753 4.460 0.010 0.000 0.353 62 C C 1.811 176.688 174.990 -0.189 0.000 1.273 62 C CA -0.715 58.272 59.018 -0.052 0.000 1.861 62 C CB -0.371 27.405 27.740 0.060 0.000 2.420 62 C HN 0.544 nan 8.230 nan 0.000 0.542 63 I N 4.004 124.438 120.570 -0.228 0.000 3.226 63 I HA 0.191 4.367 4.170 0.010 0.000 0.277 63 I C 1.801 177.874 176.117 -0.072 0.000 1.243 63 I CA 0.887 61.931 61.300 -0.427 0.000 1.459 63 I CB 0.075 37.869 38.000 -0.344 0.000 1.093 63 I HN 0.876 nan 8.210 nan 0.000 0.453 64 G N 0.315 109.137 108.800 0.037 0.000 3.518 64 G HA2 0.066 4.032 3.960 0.010 0.000 0.273 64 G HA3 0.066 4.032 3.960 0.010 0.000 0.273 64 G C 1.177 176.071 174.900 -0.012 0.000 1.199 64 G CA -0.382 44.807 45.100 0.148 0.000 0.899 64 G HN 0.238 nan 8.290 nan 0.000 0.533 65 R N -0.531 119.778 120.500 -0.319 0.000 2.293 65 R HA -0.017 4.329 4.340 0.010 0.000 0.219 65 R C 2.171 177.781 176.300 -1.150 0.000 1.091 65 R CA 0.258 55.755 56.100 -1.005 0.000 1.004 65 R CB -0.111 29.422 30.300 -1.278 0.000 0.865 65 R HN 0.413 nan 8.270 nan 0.000 0.469 66 L N 0.087 120.841 121.223 -0.781 0.000 2.127 66 L HA -0.131 4.215 4.340 0.010 0.000 0.211 66 L C 0.865 177.256 176.870 -0.799 0.000 1.089 66 L CA 1.719 56.196 54.840 -0.604 0.000 0.757 66 L CB -0.102 41.562 42.059 -0.657 0.000 0.899 66 L HN 0.000 nan 8.230 nan 0.000 0.434 67 F N -0.689 119.001 119.950 -0.434 0.000 2.660 67 F HA 0.059 4.593 4.527 0.011 0.000 0.297 67 F C 1.573 176.885 175.800 -0.814 0.000 1.132 67 F CA -0.478 57.261 58.000 -0.434 0.000 1.372 67 F CB -0.996 37.931 39.000 -0.121 0.000 1.003 67 F HN 0.305 nan 8.300 nan 0.000 0.524 68 W N 0.139 120.810 121.300 -1.048 0.000 2.342 68 W HA -0.249 4.418 4.660 0.012 0.000 0.297 68 W C 1.054 177.430 176.519 -0.238 0.000 1.213 68 W CA 1.386 58.126 57.345 -1.009 0.000 1.251 68 W CB -0.914 28.053 29.460 -0.821 0.000 1.136 68 W HN 0.153 nan 8.180 nan 0.000 0.526 69 N N 1.154 119.107 118.700 -1.245 0.000 2.461 69 N HA -0.095 4.651 4.740 0.010 0.000 0.188 69 N C 1.597 176.893 175.510 -0.357 0.000 1.134 69 N CA 1.385 53.834 53.050 -1.001 0.000 0.878 69 N CB -0.254 37.351 38.487 -1.470 0.000 0.972 69 N HN 0.219 nan 8.380 nan 0.000 0.456 70 S N -0.966 114.630 115.700 -0.173 0.000 2.540 70 S HA 0.145 4.621 4.470 0.010 0.000 0.218 70 S C 0.471 175.141 174.600 0.118 0.000 0.977 70 S CA -0.602 57.602 58.200 0.007 0.000 0.918 70 S CB -0.246 63.008 63.200 0.090 0.000 0.806 70 S HN 0.181 nan 8.310 nan 0.000 0.496 71 L N 3.615 124.967 121.223 0.215 0.000 2.578 71 L HA 0.273 4.619 4.340 0.010 0.000 0.279 71 L C -0.000 176.928 176.870 0.096 0.000 1.227 71 L CA 0.360 55.343 54.840 0.238 0.000 0.900 71 L CB -0.078 42.185 42.059 0.340 0.000 1.144 71 L HN 0.347 nan 8.230 nan 0.000 0.496 72 N N 4.132 122.858 118.700 0.042 0.000 2.437 72 N HA 0.272 5.018 4.740 0.010 0.000 0.243 72 N C -1.312 174.184 175.510 -0.023 0.000 1.041 72 N CA -0.515 52.536 53.050 0.001 0.000 0.940 72 N CB 0.723 39.194 38.487 -0.027 0.000 1.133 72 N HN 0.400 nan 8.380 nan 0.000 0.506 73 V N 5.246 125.156 119.914 -0.007 0.000 2.406 73 V HA 0.315 4.442 4.120 0.010 0.000 0.272 73 V C 0.451 176.522 176.094 -0.040 0.000 1.043 73 V CA -0.497 61.789 62.300 -0.023 0.000 0.915 73 V CB 0.542 32.360 31.823 -0.008 0.000 0.988 73 V HN 0.572 nan 8.190 nan 0.000 0.466 74 I N 3.976 124.507 120.570 -0.065 0.000 2.330 74 I HA 0.287 4.464 4.170 0.010 0.000 0.286 74 I C -0.233 175.824 176.117 -0.100 0.000 1.025 74 I CA -0.401 60.860 61.300 -0.065 0.000 1.197 74 I CB 1.367 39.332 38.000 -0.059 0.000 1.358 74 I HN 0.512 nan 8.210 nan 0.000 0.467 75 D N 6.865 127.220 120.400 -0.075 0.000 2.352 75 D HA 0.135 4.782 4.640 0.010 0.000 0.245 75 D C 0.303 176.550 176.300 -0.088 0.000 1.224 75 D CA -0.073 53.880 54.000 -0.080 0.000 0.879 75 D CB 0.673 41.454 40.800 -0.032 0.000 1.057 75 D HN 0.286 nan 8.370 nan 0.000 0.491 76 R N 3.835 124.243 120.500 -0.153 0.000 2.767 76 R HA 0.188 4.534 4.340 0.010 0.000 0.377 76 R C 0.826 177.121 176.300 -0.009 0.000 1.151 76 R CA -0.214 55.810 56.100 -0.126 0.000 1.046 76 R CB 0.233 30.363 30.300 -0.283 0.000 1.404 76 R HN 0.394 nan 8.270 nan 0.000 0.580 77 R N 0.924 121.444 120.500 0.032 0.000 2.339 77 R HA -0.067 4.279 4.340 0.010 0.000 0.199 77 R C 0.710 177.064 176.300 0.091 0.000 1.018 77 R CA 1.000 57.163 56.100 0.104 0.000 1.036 77 R CB 0.173 30.545 30.300 0.120 0.000 0.899 77 R HN 0.271 nan 8.270 nan 0.000 0.473 78 D N -0.082 120.358 120.400 0.066 0.000 2.367 78 D HA -0.061 4.585 4.640 0.010 0.000 0.207 78 D C 0.777 177.112 176.300 0.059 0.000 1.034 78 D CA -0.053 53.979 54.000 0.053 0.000 0.861 78 D CB -0.268 40.551 40.800 0.032 0.000 0.943 78 D HN 0.000 nan 8.370 nan 0.000 0.515 79 V N -0.824 119.143 119.914 0.087 0.000 2.617 79 V HA 0.218 4.345 4.120 0.010 0.000 0.304 79 V C 0.919 177.049 176.094 0.061 0.000 1.040 79 V CA -0.270 62.081 62.300 0.085 0.000 1.149 79 V CB 1.081 32.996 31.823 0.152 0.000 0.914 79 V HN -0.056 nan 8.190 nan 0.000 0.487 80 R N 2.238 122.761 120.500 0.038 0.000 2.412 80 R HA 0.218 4.564 4.340 0.010 0.000 0.212 80 R C 0.819 177.135 176.300 0.026 0.000 0.878 80 R CA 0.919 57.037 56.100 0.031 0.000 1.022 80 R CB 0.465 30.781 30.300 0.027 0.000 1.265 80 R HN 0.941 nan 8.270 nan 0.000 0.620 81 T N -1.551 113.018 114.554 0.024 0.000 2.930 81 T HA 0.299 4.655 4.350 0.010 0.000 0.290 81 T C 0.983 175.714 174.700 0.052 0.000 1.052 81 T CA -0.853 61.268 62.100 0.036 0.000 1.017 81 T CB 2.553 71.439 68.868 0.030 0.000 1.137 81 T HN 0.050 nan 8.240 nan 0.000 0.511 82 K N 0.431 120.904 120.400 0.121 0.000 2.209 82 K HA -0.141 4.185 4.320 0.010 0.000 0.204 82 K C 1.436 178.131 176.600 0.159 0.000 1.048 82 K CA 1.495 57.952 56.287 0.283 0.000 0.940 82 K CB -0.242 32.448 32.500 0.317 0.000 0.729 82 K HN 0.559 nan 8.250 nan 0.000 0.451 83 E N 1.387 121.617 120.200 0.050 0.000 2.106 83 E HA -0.131 4.225 4.350 0.010 0.000 0.192 83 E C 1.625 178.167 176.600 -0.098 0.000 0.984 83 E CA 1.358 57.722 56.400 -0.061 0.000 0.806 83 E CB -0.087 29.598 29.700 -0.025 0.000 0.750 83 E HN 0.335 nan 8.360 nan 0.000 0.458 84 D N -0.375 119.997 120.400 -0.046 0.000 2.144 84 D HA -0.099 4.547 4.640 0.010 0.000 0.200 84 D C 1.928 178.197 176.300 -0.052 0.000 0.978 84 D CA 0.777 54.756 54.000 -0.035 0.000 0.833 84 D CB -0.039 40.763 40.800 0.003 0.000 0.961 84 D HN 0.050 nan 8.370 nan 0.000 0.470 85 V N 1.134 120.966 119.914 -0.137 0.000 2.283 85 V HA -0.176 3.950 4.120 0.010 0.000 0.243 85 V C 2.600 178.476 176.094 -0.363 0.000 1.039 85 V CA 1.370 63.471 62.300 -0.331 0.000 1.016 85 V CB -0.463 30.858 31.823 -0.837 0.000 0.650 85 V HN 0.124 nan 8.190 nan 0.000 0.449 86 R N 0.379 120.652 120.500 -0.377 0.000 2.096 86 R HA -0.239 4.107 4.340 0.010 0.000 0.240 86 R C 1.995 177.893 176.300 -0.670 0.000 1.139 86 R CA 2.470 58.205 56.100 -0.608 0.000 0.952 86 R CB -0.512 29.217 30.300 -0.952 0.000 0.854 86 R HN 0.515 nan 8.270 nan 0.000 0.436 87 D N 0.260 120.431 120.400 -0.381 0.000 2.144 87 D HA -0.112 4.534 4.640 0.010 0.000 0.199 87 D C 1.781 178.091 176.300 0.018 0.000 0.984 87 D CA 1.474 55.386 54.000 -0.146 0.000 0.834 87 D CB -0.347 40.411 40.800 -0.069 0.000 0.955 87 D HN 0.410 nan 8.370 nan 0.000 0.465 88 A N 0.778 123.613 122.820 0.024 0.000 1.865 88 A HA -0.148 4.178 4.320 0.010 0.000 0.217 88 A C 2.372 180.088 177.584 0.219 0.000 1.191 88 A CA 1.074 53.194 52.037 0.140 0.000 0.623 88 A CB -0.876 18.272 19.000 0.246 0.000 0.826 88 A HN 0.207 nan 8.150 nan 0.000 0.444 89 L N -1.740 119.581 121.223 0.164 0.000 2.017 89 L HA -0.164 4.182 4.340 0.010 0.000 0.208 89 L C 2.534 179.578 176.870 0.289 0.000 1.073 89 L CA 1.150 56.096 54.840 0.177 0.000 0.745 89 L CB -0.643 41.435 42.059 0.032 0.000 0.894 89 L HN 0.310 nan 8.230 nan 0.000 0.432 90 F N -0.452 119.550 119.950 0.087 0.000 2.161 90 F HA -0.248 4.282 4.527 0.005 0.000 0.300 90 F C 2.690 178.550 175.800 0.101 0.000 1.089 90 F CA 1.370 59.413 58.000 0.072 0.000 1.282 90 F CB -1.183 37.845 39.000 0.047 0.000 1.010 90 F HN 0.267 nan 8.300 nan 0.000 0.485 91 H N -1.298 117.913 119.070 0.235 0.000 2.395 91 H HA -0.166 4.391 4.556 0.001 0.000 0.299 91 H C 2.441 177.834 175.328 0.107 0.000 1.070 91 H CA 1.596 57.721 56.048 0.128 0.000 1.356 91 H CB -0.295 29.512 29.762 0.074 0.000 1.401 91 H HN 0.176 nan 8.280 nan 0.000 0.524 92 H N 1.160 120.234 119.070 0.007 0.000 2.352 92 H HA -0.102 4.462 4.556 0.013 0.000 0.299 92 H C 2.459 177.733 175.328 -0.090 0.000 1.097 92 H CA 1.645 57.648 56.048 -0.075 0.000 1.311 92 H CB -0.179 29.576 29.762 -0.011 0.000 1.377 92 H HN 0.406 nan 8.280 nan 0.000 0.504 93 I N 0.428 121.109 120.570 0.185 0.000 2.286 93 I HA -0.215 3.961 4.170 0.010 0.000 0.248 93 I C 2.711 178.832 176.117 0.007 0.000 1.115 93 I CA 1.377 62.738 61.300 0.102 0.000 1.392 93 I CB -0.258 37.785 38.000 0.072 0.000 1.065 93 I HN 0.333 nan 8.210 nan 0.000 0.418 94 E N 0.269 120.443 120.200 -0.043 0.000 2.046 94 E HA -0.228 4.129 4.350 0.010 0.000 0.190 94 E C 2.205 178.720 176.600 -0.141 0.000 0.982 94 E CA 1.671 58.023 56.400 -0.080 0.000 0.800 94 E CB 0.041 29.706 29.700 -0.058 0.000 0.756 94 E HN 0.260 nan 8.360 nan 0.000 0.449 95 T N -0.468 113.908 114.554 -0.297 0.000 2.777 95 T HA -0.084 4.272 4.350 0.010 0.000 0.266 95 T C 1.689 176.278 174.700 -0.185 0.000 1.040 95 T CA 1.436 63.355 62.100 -0.302 0.000 1.141 95 T CB -0.221 68.333 68.868 -0.524 0.000 0.868 95 T HN 0.299 nan 8.240 nan 0.000 0.444 96 A N 0.528 123.244 122.820 -0.174 0.000 1.855 96 A HA -0.032 4.294 4.320 0.010 0.000 0.215 96 A C 2.594 180.177 177.584 -0.003 0.000 1.191 96 A CA 2.330 54.319 52.037 -0.081 0.000 0.613 96 A CB -1.407 17.590 19.000 -0.004 0.000 0.829 96 A HN 0.527 nan 8.150 nan 0.000 0.442 97 T N -0.061 114.496 114.554 0.006 0.000 2.624 97 T HA -0.221 4.135 4.350 0.010 0.000 0.268 97 T C 1.186 175.894 174.700 0.014 0.000 1.041 97 T CA 1.798 63.914 62.100 0.027 0.000 1.159 97 T CB -0.521 68.354 68.868 0.013 0.000 0.863 97 T HN 0.663 nan 8.240 nan 0.000 0.434 98 N N 1.300 119.991 118.700 -0.014 0.000 2.710 98 N HA -0.252 4.494 4.740 0.010 0.000 0.249 98 N C -0.186 175.317 175.510 -0.011 0.000 1.059 98 N CA 1.023 54.064 53.050 -0.016 0.000 0.720 98 N CB -2.046 36.434 38.487 -0.010 0.000 0.983 98 N HN 0.710 nan 8.380 nan 0.000 0.544 99 N N -3.031 115.662 118.700 -0.012 0.000 2.741 99 N HA -0.227 4.519 4.740 0.010 0.000 0.251 99 N C 0.920 176.420 175.510 -0.017 0.000 1.112 99 N CA 1.167 54.207 53.050 -0.016 0.000 0.750 99 N CB -1.223 37.252 38.487 -0.020 0.000 1.119 99 N HN 0.853 nan 8.380 nan 0.000 0.561 100 G N -0.381 108.417 108.800 -0.003 0.000 2.391 100 G HA2 -0.283 3.683 3.960 0.010 0.000 0.204 100 G HA3 -0.283 3.683 3.960 0.010 0.000 0.204 100 G C -0.003 174.899 174.900 0.003 0.000 1.012 100 G CA 0.096 45.197 45.100 0.001 0.000 0.651 100 G HN 0.301 nan 8.290 nan 0.000 0.494 101 K N 1.853 122.246 120.400 -0.012 0.000 2.502 101 K HA 0.442 4.768 4.320 0.010 0.000 0.244 101 K C 0.772 177.384 176.600 0.020 0.000 1.249 101 K CA -0.368 55.902 56.287 -0.027 0.000 1.193 101 K CB 0.060 32.537 32.500 -0.039 0.000 1.674 101 K HN 0.466 nan 8.250 nan 0.000 0.302 102 I N 1.582 122.196 120.570 0.074 0.000 3.017 102 I HA -0.203 3.973 4.170 0.010 0.000 0.310 102 I C 0.759 176.995 176.117 0.199 0.000 1.220 102 I CA 0.861 62.256 61.300 0.158 0.000 1.450 102 I CB 0.054 38.222 38.000 0.280 0.000 1.317 102 I HN 0.280 nan 8.210 nan 0.000 0.570 103 R N 6.797 127.374 120.500 0.128 0.000 2.360 103 R HA 0.336 4.682 4.340 0.010 0.000 0.318 103 R C -2.469 173.860 176.300 0.049 0.000 0.950 103 R CA -1.793 54.368 56.100 0.101 0.000 0.837 103 R CB 1.511 31.820 30.300 0.015 0.000 1.165 103 R HN 0.228 nan 8.270 nan 0.000 0.458 104 P HA 0.007 nan 4.420 nan 0.000 0.258 104 P C -1.011 176.235 177.300 -0.090 0.000 1.214 104 P CA 0.695 63.732 63.100 -0.105 0.000 0.872 104 P CB 0.709 32.351 31.700 -0.097 0.000 0.890 105 S N 3.008 118.642 115.700 -0.110 0.000 2.715 105 S HA 0.767 5.243 4.470 0.010 0.000 0.307 105 S C -0.452 174.146 174.600 -0.003 0.000 1.119 105 S CA -0.778 57.339 58.200 -0.138 0.000 0.937 105 S CB 1.585 64.566 63.200 -0.366 0.000 1.150 105 S HN 0.365 nan 8.310 nan 0.000 0.521 106 I N 1.167 121.741 120.570 0.007 0.000 2.667 106 I HA 0.303 4.479 4.170 0.010 0.000 0.288 106 I C -1.548 174.609 176.117 0.066 0.000 1.267 106 I CA -0.123 61.275 61.300 0.163 0.000 1.055 106 I CB 1.748 39.807 38.000 0.098 0.000 1.294 106 I HN 0.560 nan 8.210 nan 0.000 0.429 107 T N 7.985 122.615 114.554 0.127 0.000 2.733 107 T HA 0.466 4.822 4.350 0.010 0.000 0.294 107 T C 0.057 174.580 174.700 -0.296 0.000 0.956 107 T CA -0.340 61.680 62.100 -0.134 0.000 0.987 107 T CB 0.693 69.425 68.868 -0.226 0.000 0.920 107 T HN 0.241 nan 8.240 nan 0.000 0.470 108 I N 4.889 125.286 120.570 -0.288 0.000 2.281 108 I HA 0.291 4.467 4.170 0.010 0.000 0.293 108 I C -0.067 175.931 176.117 -0.198 0.000 1.085 108 I CA -0.600 60.569 61.300 -0.218 0.000 1.257 108 I CB -0.772 37.096 38.000 -0.220 0.000 1.430 108 I HN 0.472 nan 8.210 nan 0.000 0.489 109 F N 7.204 127.208 119.950 0.091 0.000 2.370 109 F HA 0.428 4.962 4.527 0.011 0.000 0.324 109 F C -1.678 174.231 175.800 0.182 0.000 1.116 109 F CA -2.402 55.654 58.000 0.093 0.000 1.123 109 F CB 0.019 39.044 39.000 0.041 0.000 1.238 109 F HN 0.278 nan 8.300 nan 0.000 0.536 110 P HA -0.001 nan 4.420 nan 0.000 0.262 110 P C -2.380 175.009 177.300 0.148 0.000 1.182 110 P CA -0.467 62.760 63.100 0.212 0.000 0.761 110 P CB -0.137 31.646 31.700 0.139 0.000 0.795 111 P HA 0.128 nan 4.420 nan 0.000 0.279 111 P C -0.507 176.727 177.300 -0.110 0.000 1.282 111 P CA -0.309 62.657 63.100 -0.223 0.000 0.788 111 P CB 0.823 32.081 31.700 -0.736 0.000 1.139 112 E N 0.300 120.438 120.200 -0.103 0.000 2.360 112 E HA 0.015 4.371 4.350 0.010 0.000 0.269 112 E C 0.915 177.463 176.600 -0.086 0.000 1.022 112 E CA -0.297 56.060 56.400 -0.073 0.000 0.887 112 E CB 0.587 30.235 29.700 -0.087 0.000 0.990 112 E HN 0.370 nan 8.360 nan 0.000 0.426 113 E N 2.672 122.835 120.200 -0.061 0.000 2.110 113 E HA -0.022 4.334 4.350 0.010 0.000 0.220 113 E C 0.241 176.806 176.600 -0.059 0.000 0.893 113 E CA 0.658 57.027 56.400 -0.051 0.000 1.027 113 E CB 0.012 29.696 29.700 -0.028 0.000 1.017 113 E HN 0.294 nan 8.360 nan 0.000 0.522 114 K N 0.581 120.951 120.400 -0.050 0.000 3.173 114 K HA 0.237 4.563 4.320 0.010 0.000 0.255 114 K C 0.395 176.937 176.600 -0.096 0.000 1.235 114 K CA 0.432 56.685 56.287 -0.056 0.000 1.250 114 K CB 0.073 32.557 32.500 -0.026 0.000 1.382 114 K HN 0.525 nan 8.250 nan 0.000 0.421 115 G N 1.753 110.468 108.800 -0.142 0.000 2.205 115 G HA2 -0.329 3.637 3.960 0.010 0.000 0.261 115 G HA3 -0.329 3.637 3.960 0.010 0.000 0.261 115 G C -0.105 174.725 174.900 -0.116 0.000 0.980 115 G CA 0.473 45.460 45.100 -0.188 0.000 0.632 115 G HN 0.605 nan 8.290 nan 0.000 0.533 116 E N 0.659 120.816 120.200 -0.072 0.000 2.266 116 E HA 0.637 4.994 4.350 0.010 0.000 0.277 116 E C -0.167 176.418 176.600 -0.025 0.000 1.018 116 E CA -0.926 55.452 56.400 -0.037 0.000 0.840 116 E CB 1.207 30.895 29.700 -0.019 0.000 1.082 116 E HN 0.298 nan 8.360 nan 0.000 0.395 117 K N 2.193 122.593 120.400 -0.001 0.000 2.249 117 K HA 0.063 4.389 4.320 0.010 0.000 0.280 117 K C 0.731 177.347 176.600 0.026 0.000 1.033 117 K CA -0.571 55.727 56.287 0.018 0.000 0.946 117 K CB 1.071 33.598 32.500 0.044 0.000 1.005 117 K HN 0.484 nan 8.250 nan 0.000 0.469 118 Q N 0.629 120.444 119.800 0.025 0.000 2.123 118 Q HA 0.050 4.396 4.340 0.010 0.000 0.196 118 Q C 0.357 176.369 176.000 0.020 0.000 0.958 118 Q CA 0.804 56.622 55.803 0.026 0.000 0.841 118 Q CB 0.404 29.161 28.738 0.031 0.000 0.915 118 Q HN 0.360 nan 8.270 nan 0.000 0.455 119 V N 0.860 120.780 119.914 0.009 0.000 2.760 119 V HA 0.337 4.463 4.120 0.010 0.000 0.309 119 V C -0.870 175.234 176.094 0.016 0.000 1.077 119 V CA -0.890 61.384 62.300 -0.043 0.000 0.910 119 V CB 2.415 34.091 31.823 -0.244 0.000 1.008 119 V HN 0.095 nan 8.190 nan 0.000 0.424 120 E N 4.257 124.513 120.200 0.093 0.000 2.325 120 E HA 0.504 4.861 4.350 0.010 0.000 0.248 120 E C -1.289 175.508 176.600 0.327 0.000 0.912 120 E CA -0.521 56.003 56.400 0.206 0.000 0.782 120 E CB 1.206 31.077 29.700 0.285 0.000 1.264 120 E HN 0.676 nan 8.360 nan 0.000 0.417 121 I N 4.541 125.255 120.570 0.240 0.000 2.416 121 I HA 0.070 4.246 4.170 0.010 0.000 0.288 121 I C 0.358 176.756 176.117 0.467 0.000 1.051 121 I CA -0.451 61.021 61.300 0.287 0.000 1.375 121 I CB 0.528 38.589 38.000 0.102 0.000 1.407 121 I HN 0.705 nan 8.210 nan 0.000 0.516 122 W N 3.485 124.867 121.300 0.136 0.000 2.539 122 W HA 0.070 4.736 4.660 0.010 0.000 0.281 122 W C 1.092 177.703 176.519 0.153 0.000 1.220 122 W CA -0.269 57.182 57.345 0.177 0.000 1.332 122 W CB -0.597 28.937 29.460 0.124 0.000 1.095 122 W HN 0.378 nan 8.180 nan 0.000 0.571 123 N N 1.197 120.061 118.700 0.274 0.000 2.353 123 N HA -0.150 4.596 4.740 0.010 0.000 0.248 123 N C 1.124 176.717 175.510 0.138 0.000 1.240 123 N CA 0.706 53.833 53.050 0.129 0.000 0.862 123 N CB 0.402 38.914 38.487 0.042 0.000 1.086 123 N HN 0.248 nan 8.380 nan 0.000 0.453 124 H N 1.517 120.614 119.070 0.046 0.000 2.403 124 H HA 0.047 4.610 4.556 0.011 0.000 0.298 124 H C -0.203 175.107 175.328 -0.031 0.000 1.059 124 H CA 1.001 57.076 56.048 0.045 0.000 1.363 124 H CB 0.782 30.587 29.762 0.073 0.000 1.410 124 H HN 0.573 nan 8.280 nan 0.000 0.528 125 Q N 0.303 119.987 119.800 -0.193 0.000 2.315 125 Q HA 0.212 4.558 4.340 0.010 0.000 0.273 125 Q C 0.991 176.850 176.000 -0.234 0.000 1.053 125 Q CA -0.467 55.156 55.803 -0.299 0.000 0.817 125 Q CB 2.993 31.562 28.738 -0.281 0.000 1.326 125 Q HN 0.219 nan 8.270 nan 0.000 0.423 126 L N 1.374 122.450 121.223 -0.246 0.000 1.997 126 L HA -0.162 4.184 4.340 0.010 0.000 0.216 126 L C 0.706 177.443 176.870 -0.222 0.000 1.074 126 L CA 1.610 56.343 54.840 -0.178 0.000 0.763 126 L CB -0.283 41.674 42.059 -0.169 0.000 0.890 126 L HN 0.566 nan 8.230 nan 0.000 0.434 127 I N -0.357 119.979 120.570 -0.390 0.000 2.321 127 I HA 0.358 4.534 4.170 0.010 0.000 0.291 127 I C -0.122 175.469 176.117 -0.877 0.000 0.998 127 I CA -0.433 60.506 61.300 -0.601 0.000 1.227 127 I CB 1.519 39.057 38.000 -0.770 0.000 1.368 127 I HN 0.080 nan 8.210 nan 0.000 0.466 128 R N 5.062 125.202 120.500 -0.600 0.000 2.664 128 R HA 0.442 4.789 4.340 0.010 0.000 0.266 128 R C -1.978 174.173 176.300 -0.250 0.000 1.046 128 R CA -0.838 55.038 56.100 -0.374 0.000 0.885 128 R CB 1.090 31.324 30.300 -0.111 0.000 1.254 128 R HN 0.282 nan 8.270 nan 0.000 0.465 129 Y N 1.073 121.433 120.300 0.099 0.000 2.320 129 Y HA 0.669 5.226 4.550 0.011 0.000 0.324 129 Y C 0.782 176.710 175.900 0.047 0.000 1.190 129 Y CA -0.435 57.730 58.100 0.109 0.000 1.215 129 Y CB 1.517 40.103 38.460 0.210 0.000 1.221 129 Y HN 0.717 nan 8.280 nan 0.000 0.486 130 A N 1.462 124.387 122.820 0.175 0.000 2.371 130 A HA 0.659 4.985 4.320 0.010 0.000 0.257 130 A C 0.454 177.867 177.584 -0.285 0.000 1.089 130 A CA 0.209 52.175 52.037 -0.118 0.000 0.794 130 A CB -0.108 18.831 19.000 -0.101 0.000 1.029 130 A HN 0.894 nan 8.150 nan 0.000 0.488 131 G N -0.099 108.409 108.800 -0.488 0.000 2.495 131 G HA2 0.622 4.588 3.960 0.010 0.000 0.318 131 G HA3 0.622 4.588 3.960 0.010 0.000 0.318 131 G C -1.146 173.391 174.900 -0.604 0.000 1.257 131 G CA -0.353 44.499 45.100 -0.414 0.000 0.962 131 G HN 0.593 nan 8.290 nan 0.000 0.483 132 Y N -0.323 119.970 120.300 -0.012 0.000 2.698 132 Y HA 0.766 5.322 4.550 0.010 0.000 0.332 132 Y C 0.385 176.268 175.900 -0.027 0.000 1.119 132 Y CA -0.973 57.123 58.100 -0.008 0.000 1.109 132 Y CB 2.196 40.654 38.460 -0.004 0.000 1.308 132 Y HN 0.579 nan 8.280 nan 0.000 0.499 137 E N -0.112 120.084 120.200 -0.006 0.000 2.429 137 E HA 0.659 5.015 4.350 0.010 0.000 0.276 137 E C -0.749 175.844 176.600 -0.012 0.000 0.953 137 E CA -0.697 55.696 56.400 -0.012 0.000 0.787 137 E CB 2.097 31.786 29.700 -0.018 0.000 1.307 137 E HN 0.467 nan 8.360 nan 0.000 0.458 138 A N 3.464 126.269 122.820 -0.025 0.000 2.444 138 A HA 0.379 4.705 4.320 0.010 0.000 0.273 138 A C -0.380 177.172 177.584 -0.054 0.000 1.136 138 A CA 0.068 52.080 52.037 -0.040 0.000 0.799 138 A CB -0.431 18.527 19.000 -0.070 0.000 1.081 138 A HN 0.471 nan 8.150 nan 0.000 0.509 139 I N 2.940 123.505 120.570 -0.008 0.000 2.378 139 I HA 0.579 4.755 4.170 0.010 0.000 0.291 139 I C 0.967 177.091 176.117 0.012 0.000 0.992 139 I CA 0.226 61.531 61.300 0.007 0.000 1.154 139 I CB 1.435 39.480 38.000 0.074 0.000 1.315 139 I HN 1.059 nan 8.210 nan 0.000 0.448 140 G N 5.555 114.258 108.800 -0.161 0.000 2.593 140 G HA2 -0.232 3.734 3.960 0.010 0.000 0.237 140 G HA3 -0.232 3.734 3.960 0.010 0.000 0.237 140 G C -0.560 174.029 174.900 -0.518 0.000 1.312 140 G CA -0.511 44.448 45.100 -0.236 0.000 0.896 140 G HN 0.661 nan 8.290 nan 0.000 0.574 141 D N 1.344 121.628 120.400 -0.194 0.000 2.365 141 D HA 0.502 5.148 4.640 0.010 0.000 0.237 141 D C -0.787 175.471 176.300 -0.070 0.000 1.190 141 D CA -1.890 52.066 54.000 -0.073 0.000 0.867 141 D CB 1.231 42.293 40.800 0.436 0.000 1.050 141 D HN -0.002 nan 8.370 nan 0.000 0.491 142 P HA -0.129 nan 4.420 nan 0.000 0.216 142 P C 0.937 178.228 177.300 -0.015 0.000 1.150 142 P CA 1.204 64.266 63.100 -0.063 0.000 0.837 142 P CB 0.222 31.887 31.700 -0.058 0.000 0.786 143 A N -1.007 121.833 122.820 0.032 0.000 2.131 143 A HA -0.110 4.216 4.320 0.010 0.000 0.220 143 A C 1.946 179.547 177.584 0.028 0.000 1.158 143 A CA 1.650 53.711 52.037 0.040 0.000 0.665 143 A CB -1.107 17.945 19.000 0.087 0.000 0.795 143 A HN 0.140 nan 8.150 nan 0.000 0.460 144 S N -1.669 114.042 115.700 0.018 0.000 2.575 144 S HA 0.084 4.560 4.470 0.010 0.000 0.237 144 S C 1.308 175.853 174.600 -0.092 0.000 0.975 144 S CA -0.069 58.115 58.200 -0.026 0.000 0.960 144 S CB -0.443 62.746 63.200 -0.019 0.000 0.822 144 S HN 0.678 nan 8.310 nan 0.000 0.472 145 C N 2.228 121.489 119.300 -0.066 0.000 2.418 145 C HA -0.150 4.316 4.460 0.010 0.000 0.280 145 C C 3.143 178.105 174.990 -0.047 0.000 1.223 145 C CA 1.595 60.573 59.018 -0.068 0.000 1.736 145 C CB -1.369 26.356 27.740 -0.026 0.000 2.056 145 C HN 0.776 nan 8.230 nan 0.000 0.459 146 S N 1.389 117.094 115.700 0.008 0.000 2.368 146 S HA -0.272 4.204 4.470 0.010 0.000 0.226 146 S C 1.724 176.301 174.600 -0.038 0.000 1.044 146 S CA 2.028 60.271 58.200 0.072 0.000 1.062 146 S CB -0.942 62.382 63.200 0.207 0.000 0.931 146 S HN 0.467 nan 8.310 nan 0.000 0.440 147 L N 2.189 123.272 121.223 -0.234 0.000 2.056 147 L HA 0.005 4.351 4.340 0.010 0.000 0.207 147 L C 2.481 179.155 176.870 -0.326 0.000 1.078 147 L CA 2.224 56.712 54.840 -0.587 0.000 0.749 147 L CB -1.553 40.132 42.059 -0.623 0.000 0.901 147 L HN 0.368 nan 8.230 nan 0.000 0.433 148 T N 0.158 114.569 114.554 -0.238 0.000 2.635 148 T HA -0.247 4.109 4.350 0.010 0.000 0.267 148 T C 1.910 176.579 174.700 -0.051 0.000 1.040 148 T CA 1.697 63.682 62.100 -0.192 0.000 1.156 148 T CB -0.677 68.042 68.868 -0.249 0.000 0.863 148 T HN 0.543 nan 8.240 nan 0.000 0.430 149 A N 1.333 124.141 122.820 -0.019 0.000 1.940 149 A HA 0.114 4.440 4.320 0.010 0.000 0.219 149 A C 2.628 180.236 177.584 0.039 0.000 1.176 149 A CA 1.899 53.961 52.037 0.041 0.000 0.631 149 A CB -1.048 17.980 19.000 0.047 0.000 0.814 149 A HN 0.534 nan 8.150 nan 0.000 0.446 150 A N -1.271 121.553 122.820 0.006 0.000 1.972 150 A HA -0.141 4.185 4.320 0.010 0.000 0.219 150 A C 2.237 179.841 177.584 0.033 0.000 1.169 150 A CA 1.643 53.725 52.037 0.075 0.000 0.635 150 A CB -1.082 17.978 19.000 0.099 0.000 0.810 150 A HN 0.599 nan 8.150 nan 0.000 0.446 151 C N -0.619 118.635 119.300 -0.077 0.000 2.467 151 C HA 0.006 4.472 4.460 0.010 0.000 0.279 151 C C 2.484 177.448 174.990 -0.043 0.000 1.347 151 C CA 0.831 59.743 59.018 -0.178 0.000 1.748 151 C CB -1.015 26.460 27.740 -0.442 0.000 1.977 151 C HN 0.638 nan 8.230 nan 0.000 0.501 152 E N 0.363 120.612 120.200 0.080 0.000 2.274 152 E HA -0.202 4.154 4.350 0.010 0.000 0.194 152 E C 1.950 178.585 176.600 0.057 0.000 0.996 152 E CA 0.658 57.121 56.400 0.105 0.000 0.840 152 E CB -0.212 29.571 29.700 0.139 0.000 0.772 152 E HN 0.522 nan 8.360 nan 0.000 0.491 153 Q N 0.379 120.212 119.800 0.056 0.000 2.435 153 Q HA -0.037 4.309 4.340 0.010 0.000 0.207 153 Q C 1.068 177.106 176.000 0.063 0.000 0.956 153 Q CA 0.629 56.469 55.803 0.062 0.000 0.917 153 Q CB 0.262 29.048 28.738 0.080 0.000 0.997 153 Q HN 0.115 nan 8.270 nan 0.000 0.497 154 L N -1.396 119.860 121.223 0.056 0.000 2.857 154 L HA 0.409 4.755 4.340 0.010 0.000 0.249 154 L C 0.987 177.990 176.870 0.221 0.000 1.172 154 L CA 0.774 55.678 54.840 0.107 0.000 0.980 154 L CB 0.853 42.971 42.059 0.099 0.000 1.299 154 L HN 0.279 nan 8.230 nan 0.000 0.535 155 G N -1.884 106.998 108.800 0.137 0.000 2.195 155 G HA2 -0.321 3.645 3.960 0.010 0.000 0.224 155 G HA3 -0.321 3.645 3.960 0.010 0.000 0.224 155 G C 0.061 175.010 174.900 0.082 0.000 0.990 155 G CA -0.070 45.145 45.100 0.191 0.000 0.639 155 G HN 0.227 nan 8.290 nan 0.000 0.514 156 W N 1.399 122.407 121.300 -0.485 0.000 2.237 156 W HA 0.774 5.440 4.660 0.010 0.000 0.335 156 W C 0.377 176.687 176.519 -0.349 0.000 1.230 156 W CA -0.496 56.355 57.345 -0.824 0.000 1.253 156 W CB 0.793 29.495 29.460 -1.263 0.000 1.129 156 W HN 0.267 nan 8.180 nan 0.000 0.590 157 R N 3.640 123.423 120.500 -1.195 0.000 2.510 157 R HA 0.492 4.838 4.340 0.010 0.000 0.287 157 R C -0.542 174.936 176.300 -1.369 0.000 1.084 157 R CA -0.469 55.066 56.100 -0.942 0.000 0.934 157 R CB 0.922 30.947 30.300 -0.458 0.000 1.201 157 R HN 0.630 nan 8.270 nan 0.000 0.431 158 G N 1.711 109.812 108.800 -1.164 0.000 2.400 158 G HA2 0.209 4.175 3.960 0.010 0.000 0.301 158 G HA3 0.209 4.175 3.960 0.010 0.000 0.301 158 G C -0.220 174.468 174.900 -0.354 0.000 1.154 158 G CA -0.593 44.097 45.100 -0.684 0.000 0.852 158 G HN 0.794 nan 8.290 nan 0.000 0.511 159 E N 0.190 120.270 120.200 -0.199 0.000 2.515 159 E HA -0.051 4.305 4.350 0.010 0.000 0.201 159 E C 0.609 177.101 176.600 -0.181 0.000 1.071 159 E CA 0.064 56.371 56.400 -0.154 0.000 0.880 159 E CB -0.082 29.580 29.700 -0.064 0.000 0.828 159 E HN 0.532 nan 8.360 nan 0.000 0.540 160 R N 0.767 121.103 120.500 -0.275 0.000 3.267 160 R HA -0.144 4.202 4.340 0.010 0.000 0.254 160 R C -0.252 175.948 176.300 -0.166 0.000 0.993 160 R CA 0.821 56.665 56.100 -0.426 0.000 0.670 160 R CB -2.283 27.716 30.300 -0.503 0.000 1.125 160 R HN 0.305 nan 8.270 nan 0.000 0.434 161 T N -4.426 110.118 114.554 -0.017 0.000 2.938 161 T HA 0.298 4.654 4.350 0.010 0.000 0.285 161 T C 0.854 175.550 174.700 -0.007 0.000 1.028 161 T CA -0.904 61.197 62.100 0.003 0.000 1.005 161 T CB 1.511 70.412 68.868 0.055 0.000 1.157 161 T HN 0.027 nan 8.240 nan 0.000 0.550 162 D N -0.337 119.960 120.400 -0.173 0.000 2.348 162 D HA 0.060 4.706 4.640 0.010 0.000 0.216 162 D C -0.099 175.768 176.300 -0.722 0.000 0.970 162 D CA 1.000 54.732 54.000 -0.448 0.000 0.889 162 D CB -0.036 40.367 40.800 -0.661 0.000 0.912 162 D HN 0.536 nan 8.370 nan 0.000 0.524 163 F N 1.048 120.961 119.950 -0.061 0.000 2.761 163 F HA 0.207 4.740 4.527 0.011 0.000 0.367 163 F C 0.000 175.794 175.800 -0.011 0.000 1.386 163 F CA -1.013 56.748 58.000 -0.399 0.000 1.177 163 F CB 0.379 38.965 39.000 -0.691 0.000 1.092 163 F HN -0.407 nan 8.300 nan 0.000 0.517 164 D N 1.941 122.523 120.400 0.305 0.000 2.383 164 D HA 0.183 4.829 4.640 0.010 0.000 0.252 164 D C 0.275 176.850 176.300 0.460 0.000 1.166 164 D CA 0.263 54.501 54.000 0.396 0.000 0.879 164 D CB 1.515 42.615 40.800 0.499 0.000 1.164 164 D HN 0.226 nan 8.370 nan 0.000 0.462 165 L N 3.216 124.682 121.223 0.404 0.000 2.313 165 L HA 0.172 4.518 4.340 0.010 0.000 0.282 165 L C 0.742 177.723 176.870 0.184 0.000 1.092 165 L CA -0.456 54.554 54.840 0.283 0.000 0.831 165 L CB 0.417 42.602 42.059 0.211 0.000 1.159 165 L HN 0.184 nan 8.230 nan 0.000 0.442 166 L N 6.216 127.417 121.223 -0.036 0.000 2.467 166 L HA 0.222 4.568 4.340 0.010 0.000 0.270 166 L C -1.706 174.996 176.870 -0.280 0.000 1.205 166 L CA -1.411 53.198 54.840 -0.386 0.000 0.828 166 L CB 0.592 42.416 42.059 -0.392 0.000 1.101 166 L HN 0.422 nan 8.230 nan 0.000 0.479 167 P HA 0.158 nan 4.420 nan 0.000 0.278 167 P C -0.915 176.380 177.300 -0.010 0.000 1.258 167 P CA -0.586 62.461 63.100 -0.088 0.000 0.811 167 P CB 0.936 32.578 31.700 -0.097 0.000 1.063 168 L N 1.982 123.319 121.223 0.190 0.000 2.410 168 L HA 0.336 4.682 4.340 0.010 0.000 0.273 168 L C 0.838 177.816 176.870 0.180 0.000 1.152 168 L CA -0.167 54.803 54.840 0.216 0.000 0.855 168 L CB 0.078 42.345 42.059 0.347 0.000 1.129 168 L HN 0.379 nan 8.230 nan 0.000 0.463 169 I N 4.723 125.372 120.570 0.132 0.000 2.499 169 I HA 0.540 4.716 4.170 0.010 0.000 0.288 169 I C -1.197 174.930 176.117 0.018 0.000 1.048 169 I CA -0.449 60.818 61.300 -0.055 0.000 1.062 169 I CB 1.287 39.200 38.000 -0.146 0.000 1.238 169 I HN 0.534 nan 8.210 nan 0.000 0.426 170 F N 5.001 124.811 119.950 -0.233 0.000 2.711 170 F HA 0.670 5.203 4.527 0.011 0.000 0.313 170 F C -1.310 174.311 175.800 -0.299 0.000 1.141 170 F CA -1.073 56.789 58.000 -0.230 0.000 0.941 170 F CB 1.204 40.131 39.000 -0.122 0.000 1.349 170 F HN 0.420 nan 8.300 nan 0.000 0.464 171 R N 2.236 122.788 120.500 0.086 0.000 2.561 171 R HA 0.580 4.926 4.340 0.010 0.000 0.297 171 R C -1.364 175.017 176.300 0.135 0.000 0.969 171 R CA -0.882 55.236 56.100 0.030 0.000 0.879 171 R CB 1.588 31.920 30.300 0.052 0.000 1.178 171 R HN 0.746 nan 8.270 nan 0.000 0.445 172 M N 3.191 122.850 119.600 0.099 0.000 2.314 172 M HA 0.249 4.735 4.480 0.010 0.000 0.342 172 M C 0.137 176.469 176.300 0.054 0.000 1.171 172 M CA -0.407 54.943 55.300 0.083 0.000 1.098 172 M CB 1.109 33.756 32.600 0.077 0.000 1.559 172 M HN 0.477 nan 8.290 nan 0.000 0.459 173 K N 0.764 121.191 120.400 0.045 0.000 2.484 173 K HA 0.195 4.521 4.320 0.010 0.000 0.280 173 K C 0.866 177.483 176.600 0.029 0.000 1.013 173 K CA 1.322 57.631 56.287 0.037 0.000 1.029 173 K CB 0.127 32.644 32.500 0.028 0.000 0.902 173 K HN 0.896 nan 8.250 nan 0.000 0.481 174 G N 3.380 112.196 108.800 0.026 0.000 2.259 174 G HA2 -0.180 3.786 3.960 0.010 0.000 0.217 174 G HA3 -0.180 3.786 3.960 0.010 0.000 0.217 174 G C -0.585 174.324 174.900 0.015 0.000 1.001 174 G CA 0.054 45.165 45.100 0.018 0.000 0.627 174 G HN 0.694 nan 8.290 nan 0.000 0.501 175 D N 0.622 121.032 120.400 0.015 0.000 2.177 175 D HA 0.506 5.153 4.640 0.010 0.000 0.247 175 D C 1.200 177.510 176.300 0.016 0.000 1.063 175 D CA -0.390 53.611 54.000 0.002 0.000 0.867 175 D CB 1.459 42.247 40.800 -0.019 0.000 1.168 175 D HN 0.406 nan 8.370 nan 0.000 0.445 176 E N 0.736 120.944 120.200 0.013 0.000 2.072 176 E HA -0.084 4.273 4.350 0.010 0.000 0.190 176 E C 0.199 176.826 176.600 0.045 0.000 0.982 176 E CA 0.777 57.198 56.400 0.034 0.000 0.803 176 E CB 0.361 30.078 29.700 0.028 0.000 0.755 176 E HN 0.451 nan 8.360 nan 0.000 0.453 177 Q N 0.311 120.109 119.800 -0.005 0.000 2.297 177 Q HA 0.321 4.668 4.340 0.010 0.000 0.269 177 Q C -2.419 173.481 176.000 -0.167 0.000 1.051 177 Q CA -2.184 53.589 55.803 -0.050 0.000 0.869 177 Q CB 2.000 30.706 28.738 -0.055 0.000 1.346 177 Q HN 0.007 nan 8.270 nan 0.000 0.457 178 P HA 0.217 nan 4.420 nan 0.000 0.280 178 P C -1.107 175.905 177.300 -0.478 0.000 1.272 178 P CA -0.425 62.347 63.100 -0.545 0.000 0.819 178 P CB 1.051 32.046 31.700 -1.174 0.000 1.122 179 V N -2.444 117.119 119.914 -0.585 0.000 2.769 179 V HA 0.708 4.834 4.120 0.010 0.000 0.312 179 V C -0.353 175.335 176.094 -0.678 0.000 1.061 179 V CA -0.870 61.059 62.300 -0.618 0.000 0.931 179 V CB 1.959 33.359 31.823 -0.704 0.000 1.010 179 V HN 0.748 nan 8.190 nan 0.000 0.433 180 W N 2.239 123.163 121.300 -0.627 0.000 2.655 180 W HA 0.857 5.523 4.660 0.010 0.000 0.358 180 W C -2.425 173.795 176.519 -0.499 0.000 1.100 180 W CA -1.400 55.660 57.345 -0.475 0.000 1.195 180 W CB 1.297 30.583 29.460 -0.291 0.000 1.403 180 W HN 0.631 nan 8.180 nan 0.000 0.589 181 Y N 0.829 121.237 120.300 0.180 0.000 2.362 181 Y HA 0.163 4.721 4.550 0.015 0.000 0.326 181 Y C -0.037 176.112 175.900 0.415 0.000 1.083 181 Y CA -1.005 57.189 58.100 0.157 0.000 1.073 181 Y CB 1.846 40.343 38.460 0.062 0.000 1.211 181 Y HN 0.466 nan 8.280 nan 0.000 0.433 182 E N 2.616 123.210 120.200 0.656 0.000 2.398 182 E HA 0.269 4.625 4.350 0.010 0.000 0.263 182 E C -1.155 175.695 176.600 0.418 0.000 1.046 182 E CA 0.022 56.754 56.400 0.554 0.000 0.908 182 E CB 0.589 30.613 29.700 0.540 0.000 0.963 182 E HN 0.609 nan 8.360 nan 0.000 0.431 183 L N 6.253 127.650 121.223 0.290 0.000 2.331 183 L HA 0.328 4.674 4.340 0.010 0.000 0.278 183 L C -1.888 174.997 176.870 0.026 0.000 1.106 183 L CA -2.040 52.882 54.840 0.137 0.000 0.824 183 L CB 0.946 43.059 42.059 0.090 0.000 1.142 183 L HN 0.543 nan 8.230 nan 0.000 0.443 184 P HA 0.136 nan 4.420 nan 0.000 0.270 184 P C 0.165 177.415 177.300 -0.084 0.000 1.242 184 P CA -0.461 62.562 63.100 -0.129 0.000 0.768 184 P CB 0.578 32.110 31.700 -0.280 0.000 0.820 185 R N 1.969 122.460 120.500 -0.016 0.000 2.174 185 R HA -0.153 4.193 4.340 0.010 0.000 0.253 185 R C 1.813 178.100 176.300 -0.022 0.000 1.165 185 R CA 2.077 58.178 56.100 0.001 0.000 0.984 185 R CB -1.423 28.891 30.300 0.024 0.000 0.873 185 R HN 0.581 nan 8.270 nan 0.000 0.456 186 S N -0.039 115.637 115.700 -0.040 0.000 2.481 186 S HA -0.055 4.421 4.470 0.010 0.000 0.231 186 S C 1.887 176.452 174.600 -0.057 0.000 0.996 186 S CA 0.520 58.694 58.200 -0.042 0.000 0.942 186 S CB -0.102 63.074 63.200 -0.041 0.000 0.768 186 S HN 0.099 nan 8.310 nan 0.000 0.520 187 L N 1.459 122.629 121.223 -0.090 0.000 2.307 187 L HA 0.334 4.680 4.340 0.010 0.000 0.211 187 L C 0.303 177.137 176.870 -0.060 0.000 1.099 187 L CA 0.583 55.364 54.840 -0.098 0.000 0.816 187 L CB -0.080 41.868 42.059 -0.186 0.000 0.952 187 L HN 0.190 nan 8.230 nan 0.000 0.455 188 V N 1.180 121.067 119.914 -0.046 0.000 2.406 188 V HA 0.207 4.334 4.120 0.010 0.000 0.272 188 V C 0.321 176.414 176.094 -0.002 0.000 1.043 188 V CA -0.552 61.737 62.300 -0.020 0.000 0.915 188 V CB 1.160 32.976 31.823 -0.011 0.000 0.988 188 V HN -0.026 nan 8.190 nan 0.000 0.466 189 I N 4.887 125.463 120.570 0.010 0.000 2.331 189 I HA 0.409 4.585 4.170 0.010 0.000 0.292 189 I C 0.323 176.442 176.117 0.002 0.000 0.998 189 I CA -0.139 61.159 61.300 -0.003 0.000 1.267 189 I CB 1.105 39.100 38.000 -0.008 0.000 1.386 189 I HN 0.685 nan 8.210 nan 0.000 0.476 190 E N 5.068 125.246 120.200 -0.036 0.000 2.277 190 E HA 0.598 4.954 4.350 0.010 0.000 0.266 190 E C -1.355 175.153 176.600 -0.153 0.000 0.901 190 E CA -0.860 55.504 56.400 -0.059 0.000 0.782 190 E CB 3.211 32.894 29.700 -0.028 0.000 1.228 190 E HN 0.217 nan 8.360 nan 0.000 0.424 191 V N 3.440 123.224 119.914 -0.216 0.000 2.409 191 V HA 0.284 4.410 4.120 0.010 0.000 0.290 191 V C -2.347 173.660 176.094 -0.145 0.000 1.017 191 V CA -1.812 60.321 62.300 -0.277 0.000 0.841 191 V CB 1.483 32.897 31.823 -0.683 0.000 1.003 191 V HN 0.538 nan 8.190 nan 0.000 0.426 192 P HA 0.267 nan 4.420 nan 0.000 0.276 192 P C -0.571 176.741 177.300 0.019 0.000 1.235 192 P CA -0.196 62.875 63.100 -0.048 0.000 0.772 192 P CB 1.085 32.766 31.700 -0.032 0.000 0.871 193 I N 3.954 124.566 120.570 0.071 0.000 2.441 193 I HA 0.227 4.403 4.170 0.010 0.000 0.287 193 I C 1.243 177.466 176.117 0.177 0.000 1.049 193 I CA 0.482 61.860 61.300 0.130 0.000 1.381 193 I CB 0.288 38.395 38.000 0.179 0.000 1.409 193 I HN 0.452 nan 8.210 nan 0.000 0.523 194 T N 2.772 117.402 114.554 0.127 0.000 2.841 194 T HA 0.446 4.802 4.350 0.010 0.000 0.296 194 T C -0.754 173.898 174.700 -0.080 0.000 1.166 194 T CA -0.754 61.426 62.100 0.134 0.000 1.007 194 T CB 2.640 71.625 68.868 0.195 0.000 1.253 194 T HN 0.553 nan 8.240 nan 0.000 0.511 195 H N 1.244 120.162 119.070 -0.254 0.000 2.524 195 H HA 0.438 5.000 4.556 0.011 0.000 0.353 195 H C -1.926 173.069 175.328 -0.555 0.000 1.136 195 H CA -2.330 53.417 56.048 -0.502 0.000 1.193 195 H CB 2.549 32.046 29.762 -0.441 0.000 1.558 195 H HN 0.390 nan 8.280 nan 0.000 0.515 196 P HA -0.075 nan 4.420 nan 0.000 0.218 196 P C 0.089 177.313 177.300 -0.126 0.000 1.149 196 P CA 1.108 63.800 63.100 -0.679 0.000 0.817 196 P CB 0.882 32.089 31.700 -0.822 0.000 0.785 197 D N -0.936 119.505 120.400 0.069 0.000 2.454 197 D HA 0.190 4.836 4.640 0.010 0.000 0.219 197 D C 0.836 177.047 176.300 -0.150 0.000 1.081 197 D CA 0.180 54.152 54.000 -0.046 0.000 0.867 197 D CB 0.687 41.471 40.800 -0.026 0.000 1.054 197 D HN 0.251 nan 8.370 nan 0.000 0.500 198 I N 1.815 122.198 120.570 -0.312 0.000 2.337 198 I HA 0.128 4.304 4.170 0.010 0.000 0.285 198 I C 1.351 177.451 176.117 -0.028 0.000 1.041 198 I CA -0.202 60.955 61.300 -0.240 0.000 1.199 198 I CB 1.840 39.586 38.000 -0.422 0.000 1.370 198 I HN -0.181 nan 8.210 nan 0.000 0.470 199 E N 4.767 124.967 120.200 0.000 0.000 2.338 199 E HA -0.147 4.209 4.350 0.010 0.000 0.197 199 E C 1.860 178.503 176.600 0.072 0.000 1.007 199 E CA 0.937 57.364 56.400 0.045 0.000 0.849 199 E CB 0.375 30.091 29.700 0.026 0.000 0.774 199 E HN 0.830 nan 8.360 nan 0.000 0.506 200 A N -0.093 122.763 122.820 0.059 0.000 2.169 200 A HA -0.013 4.313 4.320 0.010 0.000 0.212 200 A C 1.594 179.224 177.584 0.077 0.000 1.153 200 A CA -0.080 51.985 52.037 0.046 0.000 0.756 200 A CB -0.577 18.425 19.000 0.003 0.000 0.813 200 A HN 0.417 nan 8.150 nan 0.000 0.471 201 F N 1.679 121.635 119.950 0.009 0.000 2.307 201 F HA -0.205 4.329 4.527 0.010 0.000 0.301 201 F C 2.473 178.307 175.800 0.056 0.000 1.076 201 F CA 1.685 59.713 58.000 0.046 0.000 1.383 201 F CB 0.163 39.221 39.000 0.098 0.000 1.055 201 F HN 0.354 nan 8.300 nan 0.000 0.526 202 S N -1.513 114.325 115.700 0.229 0.000 2.522 202 S HA -0.109 4.367 4.470 0.010 0.000 0.227 202 S C 1.350 176.001 174.600 0.086 0.000 0.986 202 S CA 0.798 59.096 58.200 0.163 0.000 0.929 202 S CB -0.340 62.937 63.200 0.129 0.000 0.769 202 S HN 0.314 nan 8.310 nan 0.000 0.529 203 D N 1.870 122.294 120.400 0.040 0.000 2.348 203 D HA 0.093 4.739 4.640 0.010 0.000 0.216 203 D C 1.589 177.888 176.300 -0.001 0.000 0.970 203 D CA 0.456 54.462 54.000 0.010 0.000 0.889 203 D CB -0.221 40.570 40.800 -0.014 0.000 0.912 203 D HN 0.411 nan 8.370 nan 0.000 0.524 204 L N 0.218 121.428 121.223 -0.021 0.000 2.313 204 L HA -0.009 4.337 4.340 0.010 0.000 0.214 204 L C 0.371 177.287 176.870 0.077 0.000 1.119 204 L CA 0.366 55.196 54.840 -0.017 0.000 0.809 204 L CB -0.341 41.647 42.059 -0.119 0.000 0.933 204 L HN -0.030 nan 8.230 nan 0.000 0.449 205 E N 0.653 120.909 120.200 0.093 0.000 2.360 205 E HA -0.216 4.140 4.350 0.010 0.000 0.238 205 E C -0.323 176.369 176.600 0.154 0.000 1.186 205 E CA 0.030 56.498 56.400 0.115 0.000 0.719 205 E CB -1.524 28.246 29.700 0.117 0.000 1.236 205 E HN 0.431 nan 8.360 nan 0.000 0.386 206 L N 0.528 121.838 121.223 0.145 0.000 2.421 206 L HA 0.545 4.891 4.340 0.010 0.000 0.263 206 L C 0.604 177.437 176.870 -0.062 0.000 1.122 206 L CA -0.004 54.919 54.840 0.138 0.000 0.804 206 L CB 0.988 43.169 42.059 0.204 0.000 1.150 206 L HN 0.159 nan 8.230 nan 0.000 0.457 207 K N 0.467 120.705 120.400 -0.271 0.000 2.658 207 K HA 0.455 4.781 4.320 0.010 0.000 0.293 207 K C -2.090 174.445 176.600 -0.109 0.000 1.026 207 K CA -1.080 55.038 56.287 -0.281 0.000 0.871 207 K CB 1.895 34.121 32.500 -0.456 0.000 1.524 207 K HN 0.588 nan 8.250 nan 0.000 0.400 208 W N 2.181 123.366 121.300 -0.191 0.000 3.213 208 W HA 0.328 4.994 4.660 0.010 0.000 0.318 208 W C -1.189 175.289 176.519 -0.070 0.000 1.248 208 W CA -0.794 56.496 57.345 -0.092 0.000 1.187 208 W CB 1.569 30.910 29.460 -0.199 0.000 1.403 208 W HN 0.708 nan 8.180 nan 0.000 0.556 209 Y N 0.783 120.881 120.300 -0.337 0.000 2.357 209 Y HA 0.501 5.057 4.550 0.010 0.000 0.340 209 Y C 1.061 177.068 175.900 0.178 0.000 1.260 209 Y CA 0.258 58.272 58.100 -0.143 0.000 1.425 209 Y CB -0.189 38.074 38.460 -0.327 0.000 1.326 209 Y HN 0.426 nan 8.280 nan 0.000 0.580 210 G N 0.556 109.572 108.800 0.361 0.000 2.453 210 G HA2 0.139 4.105 3.960 0.010 0.000 0.215 210 G HA3 0.139 4.105 3.960 0.010 0.000 0.215 210 G C -0.314 174.962 174.900 0.627 0.000 1.147 210 G CA 0.487 45.844 45.100 0.427 0.000 0.802 210 G HN 0.484 nan 8.290 nan 0.000 0.535 211 V N 2.017 122.244 119.914 0.520 0.000 2.409 211 V HA 0.372 4.498 4.120 0.010 0.000 0.291 211 V C -2.356 173.885 176.094 0.244 0.000 1.020 211 V CA -2.070 60.431 62.300 0.336 0.000 0.848 211 V CB 2.218 34.136 31.823 0.158 0.000 0.990 211 V HN 0.061 nan 8.190 nan 0.000 0.430 212 P HA 0.402 nan 4.420 nan 0.000 0.262 212 P C -0.525 176.649 177.300 -0.210 0.000 1.620 212 P CA -0.041 62.983 63.100 -0.128 0.000 1.089 212 P CB 0.292 31.561 31.700 -0.718 0.000 1.601 213 I N 4.666 125.092 120.570 -0.240 0.000 2.287 213 I HA 0.283 4.459 4.170 0.010 0.000 0.290 213 I C 0.914 176.740 176.117 -0.485 0.000 1.069 213 I CA -0.808 60.288 61.300 -0.340 0.000 1.237 213 I CB 0.649 38.457 38.000 -0.320 0.000 1.418 213 I HN 0.092 nan 8.210 nan 0.000 0.481 214 I N 5.784 125.927 120.570 -0.712 0.000 2.436 214 I HA -0.012 4.164 4.170 0.010 0.000 0.289 214 I C 1.266 176.924 176.117 -0.766 0.000 1.083 214 I CA 0.426 61.227 61.300 -0.832 0.000 1.372 214 I CB 0.844 38.239 38.000 -1.009 0.000 1.408 214 I HN 0.690 nan 8.210 nan 0.000 0.516 215 S N 1.962 117.387 115.700 -0.458 0.000 2.559 215 S HA 0.030 4.506 4.470 0.010 0.000 0.226 215 S C 0.609 175.156 174.600 -0.089 0.000 1.000 215 S CA -0.357 57.690 58.200 -0.255 0.000 0.948 215 S CB -0.103 62.995 63.200 -0.170 0.000 0.870 215 S HN 0.747 nan 8.310 nan 0.000 0.497 216 D N 1.115 121.481 120.400 -0.058 0.000 2.587 216 D HA 0.330 4.976 4.640 0.010 0.000 0.233 216 D C -0.008 176.376 176.300 0.139 0.000 1.213 216 D CA -0.246 53.804 54.000 0.084 0.000 0.827 216 D CB -0.261 40.636 40.800 0.161 0.000 1.006 216 D HN 0.344 nan 8.370 nan 0.000 0.490 217 M N 0.087 119.762 119.600 0.125 0.000 2.465 217 M HA 0.289 4.775 4.480 0.010 0.000 0.316 217 M C -0.307 176.159 176.300 0.276 0.000 1.121 217 M CA -0.929 54.508 55.300 0.228 0.000 0.934 217 M CB 3.281 36.040 32.600 0.265 0.000 1.692 217 M HN -0.206 nan 8.290 nan 0.000 0.444 218 K N 2.728 123.303 120.400 0.291 0.000 2.227 218 K HA 0.418 4.744 4.320 0.010 0.000 0.280 218 K C -1.467 175.295 176.600 0.270 0.000 1.041 218 K CA -0.628 55.829 56.287 0.283 0.000 0.905 218 K CB 0.959 33.617 32.500 0.264 0.000 1.068 218 K HN 0.597 nan 8.250 nan 0.000 0.470 219 L N 4.381 125.727 121.223 0.206 0.000 2.255 219 L HA 0.281 4.627 4.340 0.010 0.000 0.289 219 L C -0.659 176.240 176.870 0.049 0.000 1.046 219 L CA 0.259 55.070 54.840 -0.049 0.000 0.816 219 L CB 0.971 42.958 42.059 -0.119 0.000 1.197 219 L HN 0.678 nan 8.230 nan 0.000 0.427 220 E N 4.031 124.222 120.200 -0.015 0.000 2.109 220 E HA 0.439 4.795 4.350 0.010 0.000 0.278 220 E C -1.452 175.061 176.600 -0.146 0.000 0.954 220 E CA -0.500 55.850 56.400 -0.083 0.000 0.779 220 E CB 1.142 30.799 29.700 -0.072 0.000 1.093 220 E HN 0.541 nan 8.360 nan 0.000 0.401 221 V N 4.150 123.962 119.914 -0.170 0.000 2.327 221 V HA 0.371 4.497 4.120 0.010 0.000 0.272 221 V C 0.442 176.304 176.094 -0.388 0.000 1.019 221 V CA -0.128 61.939 62.300 -0.388 0.000 0.814 221 V CB 1.067 32.553 31.823 -0.563 0.000 1.040 221 V HN 0.957 nan 8.190 nan 0.000 0.440 222 G N 3.254 111.888 108.800 -0.278 0.000 2.353 222 G HA2 0.134 4.100 3.960 0.010 0.000 0.294 222 G HA3 0.134 4.100 3.960 0.010 0.000 0.294 222 G C 1.154 176.118 174.900 0.106 0.000 1.077 222 G CA 0.619 45.710 45.100 -0.016 0.000 1.098 222 G HN 2.102 nan 8.290 nan 0.000 0.511 223 G N -1.262 107.531 108.800 -0.012 0.000 2.304 223 G HA2 -0.254 3.712 3.960 0.010 0.000 0.252 223 G HA3 -0.254 3.712 3.960 0.010 0.000 0.252 223 G C 0.496 175.348 174.900 -0.080 0.000 1.014 223 G CA 0.534 45.643 45.100 0.015 0.000 0.619 223 G HN 1.315 nan 8.290 nan 0.000 0.525 224 I N 2.227 122.720 120.570 -0.127 0.000 2.371 224 I HA 0.368 4.544 4.170 0.010 0.000 0.290 224 I C 0.071 176.000 176.117 -0.313 0.000 1.028 224 I CA -0.785 60.398 61.300 -0.196 0.000 1.345 224 I CB 0.571 38.432 38.000 -0.231 0.000 1.407 224 I HN 0.118 nan 8.210 nan 0.000 0.501 225 H N 6.419 125.347 119.070 -0.237 0.000 2.641 225 H HA 0.316 4.878 4.556 0.010 0.000 0.295 225 H C -1.001 174.211 175.328 -0.194 0.000 1.070 225 H CA -0.269 55.699 56.048 -0.134 0.000 1.257 225 H CB 0.225 29.933 29.762 -0.090 0.000 1.393 225 H HN 0.314 nan 8.280 nan 0.000 0.464 226 Y N 3.161 123.510 120.300 0.081 0.000 2.802 226 Y HA 0.043 4.600 4.550 0.011 0.000 0.330 226 Y C 1.333 177.309 175.900 0.127 0.000 1.193 226 Y CA -0.816 57.338 58.100 0.089 0.000 1.427 226 Y CB 0.040 38.531 38.460 0.051 0.000 1.357 226 Y HN 0.701 nan 8.280 nan 0.000 0.501 227 N N 1.184 120.017 118.700 0.222 0.000 2.272 227 N HA -0.140 4.606 4.740 0.010 0.000 0.185 227 N C 0.374 176.006 175.510 0.204 0.000 1.014 227 N CA 0.878 54.044 53.050 0.192 0.000 0.870 227 N CB 0.186 38.750 38.487 0.129 0.000 0.975 227 N HN 0.393 nan 8.380 nan 0.000 0.433 228 A N -0.143 122.821 122.820 0.240 0.000 2.328 228 A HA 0.755 5.081 4.320 0.010 0.000 0.318 228 A C -0.403 177.418 177.584 0.395 0.000 1.347 228 A CA -0.336 51.860 52.037 0.264 0.000 0.842 228 A CB 0.580 19.678 19.000 0.163 0.000 1.148 228 A HN 0.447 nan 8.150 nan 0.000 0.499 229 A N 4.024 127.025 122.820 0.301 0.000 3.124 229 A HA 0.629 4.955 4.320 0.010 0.000 0.295 229 A C -3.184 174.497 177.584 0.160 0.000 1.199 229 A CA -0.938 51.238 52.037 0.232 0.000 0.845 229 A CB 0.354 19.487 19.000 0.222 0.000 1.381 229 A HN 0.452 nan 8.150 nan 0.000 0.537 230 P HA 0.385 nan 4.420 nan 0.000 0.267 230 P C -0.549 176.660 177.300 -0.153 0.000 1.209 230 P CA 0.456 63.438 63.100 -0.196 0.000 0.763 230 P CB -0.017 31.506 31.700 -0.296 0.000 0.816 231 F N 1.288 121.106 119.950 -0.220 0.000 2.593 231 F HA 0.753 5.285 4.527 0.009 0.000 0.320 231 F C -0.609 175.034 175.800 -0.261 0.000 1.060 231 F CA -1.287 56.581 58.000 -0.221 0.000 0.940 231 F CB 1.702 40.463 39.000 -0.398 0.000 1.268 231 F HN 0.274 nan 8.300 nan 0.000 0.475 232 N N 0.192 118.955 118.700 0.105 0.000 2.405 232 N HA 0.627 5.373 4.740 0.010 0.000 0.274 232 N C -1.354 174.046 175.510 -0.183 0.000 1.170 232 N CA -0.390 52.643 53.050 -0.028 0.000 0.848 232 N CB 1.931 40.444 38.487 0.042 0.000 1.629 232 N HN 1.104 nan 8.380 nan 0.000 0.481 233 G N -0.229 108.424 108.800 -0.245 0.000 3.257 233 G HA2 0.712 4.678 3.960 0.010 0.000 0.205 233 G HA3 0.712 4.678 3.960 0.010 0.000 0.205 233 G C -1.517 173.263 174.900 -0.201 0.000 1.234 233 G CA -0.850 43.996 45.100 -0.423 0.000 0.918 233 G HN 0.676 nan 8.290 nan 0.000 0.602 234 W N -1.813 119.483 121.300 -0.007 0.000 2.762 234 W HA 0.809 5.473 4.660 0.007 0.000 0.355 234 W C -0.991 175.546 176.519 0.031 0.000 1.124 234 W CA -2.110 55.254 57.345 0.032 0.000 1.141 234 W CB 0.295 29.787 29.460 0.054 0.000 1.432 234 W HN 0.453 nan 8.180 nan 0.000 0.586 235 Y N 1.549 122.059 120.300 0.350 0.000 2.299 235 Y HA 0.327 4.883 4.550 0.010 0.000 0.335 235 Y C 0.657 176.654 175.900 0.161 0.000 1.287 235 Y CA -0.697 57.501 58.100 0.165 0.000 1.424 235 Y CB 1.198 39.667 38.460 0.015 0.000 1.326 235 Y HN 0.346 nan 8.280 nan 0.000 0.567 236 M N 1.272 121.054 119.600 0.303 0.000 2.253 236 M HA 0.326 4.812 4.480 0.010 0.000 0.314 236 M C 0.923 177.239 176.300 0.026 0.000 1.019 236 M CA -0.234 55.162 55.300 0.161 0.000 0.932 236 M CB 1.448 34.126 32.600 0.130 0.000 1.606 236 M HN 0.873 nan 8.290 nan 0.000 0.430 237 G N 1.865 110.637 108.800 -0.046 0.000 2.740 237 G HA2 -0.396 3.570 3.960 0.010 0.000 0.224 237 G HA3 -0.396 3.570 3.960 0.010 0.000 0.224 237 G C 1.173 175.968 174.900 -0.175 0.000 1.156 237 G CA 2.264 47.275 45.100 -0.148 0.000 0.766 237 G HN 0.890 nan 8.290 nan 0.000 0.623 238 T N -0.849 113.630 114.554 -0.125 0.000 2.759 238 T HA -0.110 4.246 4.350 0.010 0.000 0.269 238 T C 1.985 176.562 174.700 -0.205 0.000 1.042 238 T CA 1.849 63.829 62.100 -0.199 0.000 1.140 238 T CB -0.456 68.240 68.868 -0.287 0.000 0.864 238 T HN 0.572 nan 8.240 nan 0.000 0.455 239 E N 0.829 120.942 120.200 -0.146 0.000 2.130 239 E HA -0.103 4.253 4.350 0.010 0.000 0.196 239 E C 2.074 178.504 176.600 -0.284 0.000 0.998 239 E CA 1.628 57.962 56.400 -0.111 0.000 0.806 239 E CB -0.339 29.441 29.700 0.134 0.000 0.738 239 E HN 0.669 nan 8.360 nan 0.000 0.459 240 I N -0.528 119.766 120.570 -0.460 0.000 2.685 240 I HA 0.018 4.194 4.170 0.010 0.000 0.251 240 I C 2.551 178.384 176.117 -0.472 0.000 1.102 240 I CA 0.700 61.569 61.300 -0.718 0.000 1.442 240 I CB -0.405 37.047 38.000 -0.912 0.000 1.194 240 I HN 0.048 nan 8.210 nan 0.000 0.448 241 G N 0.558 109.162 108.800 -0.327 0.000 2.443 241 G HA2 -0.070 3.896 3.960 0.010 0.000 0.219 241 G HA3 -0.070 3.896 3.960 0.010 0.000 0.219 241 G C 1.648 176.455 174.900 -0.155 0.000 1.131 241 G CA 0.984 45.966 45.100 -0.196 0.000 0.775 241 G HN 0.468 nan 8.290 nan 0.000 0.547 242 A N -0.357 122.352 122.820 -0.186 0.000 1.963 242 A HA 0.343 4.669 4.320 0.010 0.000 0.207 242 A C 2.460 179.952 177.584 -0.153 0.000 1.243 242 A CA 0.525 52.466 52.037 -0.160 0.000 0.728 242 A CB 0.133 19.018 19.000 -0.192 0.000 0.895 242 A HN 0.130 nan 8.150 nan 0.000 0.467 243 R N 0.420 120.811 120.500 -0.181 0.000 2.051 243 R HA 0.112 4.458 4.340 0.010 0.000 0.218 243 R C 1.619 177.837 176.300 -0.136 0.000 1.188 243 R CA 1.018 57.027 56.100 -0.151 0.000 0.992 243 R CB -1.233 28.973 30.300 -0.157 0.000 0.883 243 R HN 0.451 nan 8.270 nan 0.000 0.444 244 N N 1.335 119.890 118.700 -0.242 0.000 2.069 244 N HA -0.126 4.620 4.740 0.010 0.000 0.191 244 N C 1.959 177.366 175.510 -0.171 0.000 1.031 244 N CA 1.312 54.181 53.050 -0.302 0.000 0.852 244 N CB -0.162 37.782 38.487 -0.904 0.000 1.018 244 N HN 0.180 nan 8.380 nan 0.000 0.423 245 L N -0.338 120.749 121.223 -0.228 0.000 2.354 245 L HA 0.203 4.549 4.340 0.010 0.000 0.212 245 L C 2.094 178.992 176.870 0.048 0.000 1.091 245 L CA 0.355 55.163 54.840 -0.052 0.000 0.828 245 L CB -0.056 41.947 42.059 -0.094 0.000 0.973 245 L HN 0.065 nan 8.230 nan 0.000 0.461 246 A N -1.607 121.207 122.820 -0.009 0.000 2.115 246 A HA 0.036 4.362 4.320 0.010 0.000 0.211 246 A C 0.497 178.085 177.584 0.008 0.000 1.169 246 A CA -0.063 51.980 52.037 0.009 0.000 0.787 246 A CB -0.058 18.928 19.000 -0.023 0.000 0.858 246 A HN 0.146 nan 8.150 nan 0.000 0.474 247 D N 0.761 121.159 120.400 -0.003 0.000 2.472 247 D HA 0.062 4.708 4.640 0.010 0.000 0.237 247 D C 0.937 177.250 176.300 0.021 0.000 1.141 247 D CA 0.317 54.315 54.000 -0.004 0.000 0.875 247 D CB 0.601 41.397 40.800 -0.007 0.000 1.192 247 D HN 0.408 nan 8.370 nan 0.000 0.450 248 E N 1.319 121.524 120.200 0.009 0.000 2.110 248 E HA -0.164 4.193 4.350 0.010 0.000 0.193 248 E C 1.138 177.746 176.600 0.013 0.000 0.988 248 E CA 0.847 57.257 56.400 0.016 0.000 0.804 248 E CB 0.183 29.889 29.700 0.009 0.000 0.745 248 E HN 0.317 nan 8.360 nan 0.000 0.458 249 K N 0.079 120.484 120.400 0.007 0.000 2.487 249 K HA 0.021 4.347 4.320 0.010 0.000 0.192 249 K C 0.977 177.585 176.600 0.013 0.000 1.027 249 K CA 0.130 56.419 56.287 0.004 0.000 1.054 249 K CB 0.380 32.880 32.500 -0.000 0.000 0.824 249 K HN -0.074 nan 8.250 nan 0.000 0.510 250 R N -0.814 119.711 120.500 0.041 0.000 2.893 250 R HA 0.153 4.499 4.340 0.010 0.000 0.159 250 R C 1.497 177.843 176.300 0.078 0.000 1.366 250 R CA -0.208 55.953 56.100 0.101 0.000 0.929 250 R CB -1.058 29.353 30.300 0.184 0.000 1.796 250 R HN -0.050 nan 8.270 nan 0.000 0.464 251 Y N 1.390 121.731 120.300 0.068 0.000 2.352 251 Y HA -0.131 4.425 4.550 0.011 0.000 0.292 251 Y C 0.322 176.250 175.900 0.046 0.000 1.136 251 Y CA 1.318 59.461 58.100 0.071 0.000 1.227 251 Y CB -0.334 38.202 38.460 0.126 0.000 0.991 251 Y HN 0.522 nan 8.280 nan 0.000 0.545 252 D N 0.389 120.889 120.400 0.167 0.000 2.803 252 D HA -0.184 4.462 4.640 0.010 0.000 0.233 252 D C 0.084 176.451 176.300 0.111 0.000 1.182 252 D CA 0.365 54.427 54.000 0.103 0.000 0.726 252 D CB -0.563 40.274 40.800 0.062 0.000 0.987 252 D HN 0.147 nan 8.370 nan 0.000 0.412 253 K N 1.345 121.819 120.400 0.123 0.000 2.372 253 K HA 0.207 4.533 4.320 0.010 0.000 0.200 253 K C 1.966 178.627 176.600 0.101 0.000 1.022 253 K CA -0.355 55.996 56.287 0.106 0.000 1.125 253 K CB 0.099 32.668 32.500 0.115 0.000 0.855 253 K HN 0.437 nan 8.250 nan 0.000 0.524 254 L N 0.771 122.070 121.223 0.126 0.000 2.043 254 L HA -0.227 4.119 4.340 0.010 0.000 0.212 254 L C 2.527 179.562 176.870 0.275 0.000 1.075 254 L CA 1.623 56.574 54.840 0.186 0.000 0.752 254 L CB -0.292 41.866 42.059 0.165 0.000 0.891 254 L HN 0.211 nan 8.230 nan 0.000 0.432 255 K N 0.272 120.815 120.400 0.238 0.000 2.057 255 K HA -0.168 4.158 4.320 0.010 0.000 0.206 255 K C 2.135 178.733 176.600 -0.003 0.000 1.050 255 K CA 1.177 57.529 56.287 0.109 0.000 0.935 255 K CB 0.119 32.645 32.500 0.043 0.000 0.715 255 K HN 0.179 nan 8.250 nan 0.000 0.439 256 K N 0.182 120.583 120.400 0.003 0.000 2.097 256 K HA -0.094 4.232 4.320 0.010 0.000 0.206 256 K C 1.994 178.538 176.600 -0.093 0.000 1.049 256 K CA 1.251 57.508 56.287 -0.049 0.000 0.933 256 K CB -0.012 32.466 32.500 -0.035 0.000 0.717 256 K HN -0.001 nan 8.250 nan 0.000 0.442 257 V N 1.490 121.366 119.914 -0.063 0.000 2.295 257 V HA -0.242 3.884 4.120 0.010 0.000 0.246 257 V C 2.370 178.448 176.094 -0.028 0.000 1.049 257 V CA 2.039 64.271 62.300 -0.115 0.000 1.024 257 V CB -0.633 31.206 31.823 0.027 0.000 0.648 257 V HN 0.347 nan 8.190 nan 0.000 0.447 258 A N -0.838 122.016 122.820 0.057 0.000 1.972 258 A HA -0.230 4.096 4.320 0.010 0.000 0.219 258 A C 2.542 180.098 177.584 -0.046 0.000 1.169 258 A CA 2.155 54.232 52.037 0.066 0.000 0.635 258 A CB -0.654 18.412 19.000 0.110 0.000 0.810 258 A HN 0.492 nan 8.150 nan 0.000 0.446 259 S N -0.269 115.375 115.700 -0.092 0.000 2.355 259 S HA -0.131 4.345 4.470 0.010 0.000 0.222 259 S C 1.971 176.516 174.600 -0.091 0.000 1.031 259 S CA 1.856 59.990 58.200 -0.110 0.000 0.993 259 S CB -0.670 62.461 63.200 -0.115 0.000 0.859 259 S HN 0.939 nan 8.310 nan 0.000 0.453 260 V N 1.425 121.273 119.914 -0.111 0.000 2.970 260 V HA 0.121 4.247 4.120 0.010 0.000 0.260 260 V C 1.847 177.905 176.094 -0.060 0.000 1.100 260 V CA 1.378 63.612 62.300 -0.111 0.000 1.122 260 V CB -1.229 30.473 31.823 -0.203 0.000 0.721 260 V HN 0.718 nan 8.190 nan 0.000 0.483 261 I N -1.358 119.197 120.570 -0.025 0.000 3.749 261 I HA 0.588 4.764 4.170 0.010 0.000 0.314 261 I C 1.457 177.573 176.117 -0.000 0.000 1.267 261 I CA 0.454 61.763 61.300 0.016 0.000 1.169 261 I CB -0.740 37.311 38.000 0.085 0.000 1.009 261 I HN 0.355 nan 8.210 nan 0.000 0.444 262 G N 3.077 111.864 108.800 -0.023 0.000 2.198 262 G HA2 -0.288 3.679 3.960 0.010 0.000 0.260 262 G HA3 -0.288 3.679 3.960 0.010 0.000 0.260 262 G C 0.102 174.990 174.900 -0.019 0.000 1.025 262 G CA 0.727 45.812 45.100 -0.026 0.000 0.769 262 G HN 0.796 nan 8.290 nan 0.000 0.507 263 I N -2.744 117.815 120.570 -0.018 0.000 2.750 263 I HA 0.865 5.041 4.170 0.010 0.000 0.308 263 I C 0.377 176.441 176.117 -0.089 0.000 1.016 263 I CA -1.056 60.238 61.300 -0.010 0.000 1.098 263 I CB 2.049 40.084 38.000 0.058 0.000 1.279 263 I HN 0.060 nan 8.210 nan 0.000 0.454 264 S N 1.020 116.658 115.700 -0.104 0.000 2.632 264 S HA 0.389 4.865 4.470 0.010 0.000 0.267 264 S C 0.745 175.049 174.600 -0.493 0.000 1.276 264 S CA 0.108 58.167 58.200 -0.235 0.000 0.998 264 S CB 0.716 63.816 63.200 -0.166 0.000 0.953 264 S HN 0.872 nan 8.310 nan 0.000 0.547 265 T N 0.585 114.693 114.554 -0.742 0.000 3.228 265 T HA 0.302 4.658 4.350 0.010 0.000 0.278 265 T C 0.788 175.016 174.700 -0.786 0.000 1.014 265 T CA -0.524 60.712 62.100 -1.441 0.000 0.904 265 T CB -0.216 67.809 68.868 -1.405 0.000 1.110 265 T HN 0.422 nan 8.240 nan 0.000 0.541 266 N N 1.424 119.768 118.700 -0.593 0.000 2.109 266 N HA 0.064 4.810 4.740 0.010 0.000 0.188 266 N C -0.480 174.628 175.510 -0.669 0.000 1.034 266 N CA 1.138 53.736 53.050 -0.752 0.000 0.846 266 N CB -0.122 37.638 38.487 -1.213 0.000 1.010 266 N HN 0.542 nan 8.380 nan 0.000 0.425 267 Y N 0.227 120.598 120.300 0.117 0.000 2.429 267 Y HA 0.424 4.980 4.550 0.010 0.000 0.342 267 Y C 1.141 177.229 175.900 0.313 0.000 1.004 267 Y CA -1.103 57.106 58.100 0.181 0.000 1.075 267 Y CB 0.880 39.406 38.460 0.109 0.000 1.214 267 Y HN -0.156 nan 8.280 nan 0.000 0.455 268 N N 0.220 119.138 118.700 0.363 0.000 2.188 268 N HA -0.130 4.616 4.740 0.010 0.000 0.184 268 N C 1.665 177.266 175.510 0.152 0.000 1.018 268 N CA 1.885 55.054 53.050 0.198 0.000 0.858 268 N CB -0.397 38.151 38.487 0.102 0.000 0.989 268 N HN 0.869 nan 8.380 nan 0.000 0.426 269 T N -1.144 113.516 114.554 0.176 0.000 2.996 269 T HA -0.075 4.281 4.350 0.010 0.000 0.271 269 T C 1.002 175.780 174.700 0.130 0.000 1.126 269 T CA 0.990 63.158 62.100 0.115 0.000 1.103 269 T CB -0.037 68.875 68.868 0.073 0.000 0.870 269 T HN -0.013 nan 8.240 nan 0.000 0.528 270 D N 1.127 121.657 120.400 0.217 0.000 2.348 270 D HA 0.184 4.830 4.640 0.010 0.000 0.211 270 D C 1.094 177.499 176.300 0.175 0.000 0.998 270 D CA 0.039 54.167 54.000 0.212 0.000 0.873 270 D CB -0.165 40.813 40.800 0.296 0.000 0.925 270 D HN 0.422 nan 8.370 nan 0.000 0.524 271 L N 1.090 122.386 121.223 0.122 0.000 3.597 271 L HA -0.189 4.157 4.340 0.010 0.000 0.440 271 L C 1.485 178.369 176.870 0.023 0.000 1.277 271 L CA -0.267 54.569 54.840 -0.007 0.000 0.852 271 L CB -1.634 40.425 42.059 0.000 0.000 1.708 271 L HN 0.396 nan 8.230 nan 0.000 0.885 272 W N -0.284 121.037 121.300 0.034 0.000 2.388 272 W HA -0.097 4.568 4.660 0.010 0.000 0.294 272 W C 1.687 178.219 176.519 0.023 0.000 1.212 272 W CA 1.149 58.510 57.345 0.027 0.000 1.271 272 W CB -0.620 28.849 29.460 0.016 0.000 1.126 272 W HN 0.297 nan 8.180 nan 0.000 0.535 273 K N 1.187 121.144 120.400 -0.737 0.000 2.063 273 K HA -0.177 4.149 4.320 0.010 0.000 0.208 273 K C 1.490 177.959 176.600 -0.220 0.000 1.048 273 K CA 2.467 58.371 56.287 -0.638 0.000 0.928 273 K CB -0.359 31.619 32.500 -0.869 0.000 0.713 273 K HN 0.107 nan 8.250 nan 0.000 0.442 274 D N 0.393 120.682 120.400 -0.185 0.000 2.117 274 D HA -0.175 4.471 4.640 0.010 0.000 0.198 274 D C 1.997 178.294 176.300 -0.005 0.000 0.982 274 D CA 0.963 54.913 54.000 -0.083 0.000 0.828 274 D CB -0.005 40.752 40.800 -0.071 0.000 0.967 274 D HN 0.191 nan 8.370 nan 0.000 0.464 275 Q N 0.134 119.959 119.800 0.042 0.000 2.079 275 Q HA -0.120 4.226 4.340 0.010 0.000 0.200 275 Q C 2.105 178.178 176.000 0.122 0.000 0.974 275 Q CA 1.325 57.183 55.803 0.093 0.000 0.840 275 Q CB -0.086 28.728 28.738 0.127 0.000 0.898 275 Q HN 0.300 nan 8.270 nan 0.000 0.430 276 A N 0.614 123.524 122.820 0.150 0.000 1.902 276 A HA -0.176 4.150 4.320 0.010 0.000 0.217 276 A C 2.022 179.687 177.584 0.134 0.000 1.181 276 A CA 1.130 53.276 52.037 0.181 0.000 0.623 276 A CB -0.752 18.388 19.000 0.233 0.000 0.818 276 A HN 0.438 nan 8.150 nan 0.000 0.443 277 L N -0.545 120.715 121.223 0.061 0.000 1.989 277 L HA -0.205 4.141 4.340 0.010 0.000 0.211 277 L C 2.604 179.493 176.870 0.031 0.000 1.071 277 L CA 1.461 56.314 54.840 0.021 0.000 0.749 277 L CB -0.604 41.432 42.059 -0.037 0.000 0.890 277 L HN 0.275 nan 8.230 nan 0.000 0.431 278 V N -0.460 119.479 119.914 0.041 0.000 2.255 278 V HA -0.266 3.860 4.120 0.010 0.000 0.247 278 V C 2.522 178.646 176.094 0.050 0.000 1.051 278 V CA 1.761 64.089 62.300 0.048 0.000 1.018 278 V CB -0.565 31.294 31.823 0.059 0.000 0.641 278 V HN 0.446 nan 8.190 nan 0.000 0.445 279 E N -0.141 120.121 120.200 0.104 0.000 2.118 279 E HA -0.221 4.135 4.350 0.010 0.000 0.195 279 E C 2.092 178.722 176.600 0.050 0.000 0.992 279 E CA 1.103 57.588 56.400 0.142 0.000 0.804 279 E CB -0.462 29.422 29.700 0.306 0.000 0.741 279 E HN 0.463 nan 8.360 nan 0.000 0.458 280 L N 1.903 123.206 121.223 0.133 0.000 2.056 280 L HA -0.088 4.258 4.340 0.010 0.000 0.207 280 L C 1.589 178.430 176.870 -0.049 0.000 1.078 280 L CA 1.655 56.572 54.840 0.129 0.000 0.749 280 L CB -0.551 41.615 42.059 0.180 0.000 0.901 280 L HN 0.024 nan 8.230 nan 0.000 0.433 281 N N -0.513 118.158 118.700 -0.048 0.000 2.331 281 N HA -0.150 4.596 4.740 0.010 0.000 0.180 281 N C 1.638 177.088 175.510 -0.100 0.000 1.019 281 N CA 0.893 53.899 53.050 -0.073 0.000 0.881 281 N CB 0.049 38.517 38.487 -0.032 0.000 0.972 281 N HN 0.463 nan 8.380 nan 0.000 0.435 282 K N 1.044 121.354 120.400 -0.149 0.000 2.103 282 K HA 0.037 4.363 4.320 0.010 0.000 0.204 282 K C 2.151 178.569 176.600 -0.304 0.000 1.052 282 K CA 0.897 57.057 56.287 -0.212 0.000 0.945 282 K CB 0.002 32.328 32.500 -0.289 0.000 0.722 282 K HN 0.068 nan 8.250 nan 0.000 0.443 283 A N 0.946 123.495 122.820 -0.452 0.000 1.902 283 A HA -0.122 4.204 4.320 0.010 0.000 0.217 283 A C 2.337 179.834 177.584 -0.144 0.000 1.181 283 A CA 1.375 53.127 52.037 -0.474 0.000 0.623 283 A CB -0.652 17.861 19.000 -0.811 0.000 0.818 283 A HN 0.055 nan 8.150 nan 0.000 0.443 284 V N 0.255 120.099 119.914 -0.117 0.000 2.261 284 V HA -0.267 3.859 4.120 0.010 0.000 0.246 284 V C 2.588 178.672 176.094 -0.018 0.000 1.047 284 V CA 2.040 64.308 62.300 -0.053 0.000 1.015 284 V CB -0.832 30.890 31.823 -0.168 0.000 0.642 284 V HN 0.576 nan 8.190 nan 0.000 0.446 285 L N -1.176 120.014 121.223 -0.056 0.000 2.079 285 L HA -0.235 4.111 4.340 0.010 0.000 0.210 285 L C 2.497 179.399 176.870 0.053 0.000 1.081 285 L CA 2.193 57.018 54.840 -0.024 0.000 0.752 285 L CB -0.707 41.337 42.059 -0.025 0.000 0.896 285 L HN 0.466 nan 8.230 nan 0.000 0.433 286 Y N 0.256 120.508 120.300 -0.081 0.000 2.263 286 Y HA -0.196 4.361 4.550 0.012 0.000 0.292 286 Y C 2.704 178.590 175.900 -0.023 0.000 1.130 286 Y CA 1.615 59.672 58.100 -0.071 0.000 1.179 286 Y CB -0.008 38.369 38.460 -0.138 0.000 0.998 286 Y HN 0.052 nan 8.280 nan 0.000 0.532 287 S N -0.029 115.750 115.700 0.132 0.000 2.344 287 S HA -0.208 4.268 4.470 0.010 0.000 0.217 287 S C 1.652 176.252 174.600 0.001 0.000 1.033 287 S CA 1.614 59.845 58.200 0.052 0.000 1.017 287 S CB -0.942 62.343 63.200 0.143 0.000 0.941 287 S HN 0.536 nan 8.310 nan 0.000 0.430 288 Y N 1.991 122.243 120.300 -0.079 0.000 2.102 288 Y HA -0.248 4.309 4.550 0.010 0.000 0.280 288 Y C 2.533 178.372 175.900 -0.102 0.000 1.178 288 Y CA 1.837 59.897 58.100 -0.066 0.000 1.146 288 Y CB -0.599 37.840 38.460 -0.036 0.000 0.968 288 Y HN 0.160 nan 8.280 nan 0.000 0.504 289 K N 0.930 121.351 120.400 0.035 0.000 2.057 289 K HA -0.208 4.119 4.320 0.010 0.000 0.207 289 K C 2.115 178.622 176.600 -0.155 0.000 1.049 289 K CA 1.870 58.116 56.287 -0.068 0.000 0.931 289 K CB -0.313 32.138 32.500 -0.083 0.000 0.714 289 K HN 0.184 nan 8.250 nan 0.000 0.440 290 K N 0.279 120.512 120.400 -0.278 0.000 2.152 290 K HA -0.213 4.113 4.320 0.010 0.000 0.206 290 K C 1.997 178.485 176.600 -0.187 0.000 1.048 290 K CA 1.780 57.876 56.287 -0.318 0.000 0.933 290 K CB -0.024 32.174 32.500 -0.504 0.000 0.721 290 K HN 0.373 nan 8.250 nan 0.000 0.447 291 Q N -0.757 118.950 119.800 -0.156 0.000 2.403 291 Q HA 0.032 4.378 4.340 0.010 0.000 0.203 291 Q C 0.442 176.383 176.000 -0.099 0.000 0.932 291 Q CA 0.647 56.375 55.803 -0.126 0.000 0.945 291 Q CB 0.356 29.004 28.738 -0.151 0.000 1.045 291 Q HN 0.552 nan 8.270 nan 0.000 0.511 292 G N 0.172 108.919 108.800 -0.088 0.000 2.143 292 G HA2 -0.224 3.742 3.960 0.010 0.000 0.248 292 G HA3 -0.224 3.742 3.960 0.010 0.000 0.248 292 G C -0.187 174.685 174.900 -0.047 0.000 0.991 292 G CA 0.305 45.364 45.100 -0.067 0.000 0.689 292 G HN 0.236 nan 8.290 nan 0.000 0.522 293 V N 1.142 121.039 119.914 -0.028 0.000 2.407 293 V HA 0.567 4.693 4.120 0.010 0.000 0.278 293 V C 1.080 177.236 176.094 0.103 0.000 1.037 293 V CA -0.271 62.047 62.300 0.031 0.000 0.900 293 V CB 1.633 33.452 31.823 -0.007 0.000 0.983 293 V HN 0.356 nan 8.190 nan 0.000 0.459 294 S N 4.834 120.568 115.700 0.056 0.000 2.552 294 S HA 0.478 4.955 4.470 0.010 0.000 0.289 294 S C -0.220 174.423 174.600 0.071 0.000 1.304 294 S CA 0.305 58.472 58.200 -0.055 0.000 1.063 294 S CB 0.027 63.098 63.200 -0.215 0.000 0.848 294 S HN 0.626 nan 8.310 nan 0.000 0.499 295 I N 2.485 123.014 120.570 -0.068 0.000 3.149 295 I HA 0.683 4.859 4.170 0.010 0.000 0.310 295 I C -1.624 174.450 176.117 -0.071 0.000 1.343 295 I CA -0.656 60.645 61.300 0.002 0.000 0.955 295 I CB 1.847 39.804 38.000 -0.072 0.000 1.309 295 I HN 0.437 nan 8.210 nan 0.000 0.478 296 V N 4.446 124.389 119.914 0.048 0.000 2.932 296 V HA 0.468 4.594 4.120 0.010 0.000 0.307 296 V C -1.569 174.569 176.094 0.074 0.000 1.147 296 V CA -0.456 61.884 62.300 0.068 0.000 0.951 296 V CB 2.163 34.111 31.823 0.208 0.000 1.031 296 V HN 0.833 nan 8.190 nan 0.000 0.426 297 D N 4.874 125.299 120.400 0.042 0.000 2.312 297 D HA 0.162 4.809 4.640 0.010 0.000 0.248 297 D C 0.956 177.246 176.300 -0.017 0.000 1.086 297 D CA -0.128 53.874 54.000 0.003 0.000 0.948 297 D CB 0.863 41.631 40.800 -0.054 0.000 1.162 297 D HN 0.824 nan 8.370 nan 0.000 0.446 298 H N 0.637 119.620 119.070 -0.145 0.000 2.489 298 H HA -0.122 4.440 4.556 0.010 0.000 0.293 298 H C 0.884 176.114 175.328 -0.164 0.000 1.066 298 H CA 1.310 57.243 56.048 -0.191 0.000 1.305 298 H CB -0.797 28.797 29.762 -0.279 0.000 1.386 298 H HN 0.591 nan 8.280 nan 0.000 0.551 299 H N 0.612 119.568 119.070 -0.190 0.000 2.343 299 H HA 0.008 4.570 4.556 0.010 0.000 0.303 299 H C 2.107 177.464 175.328 0.049 0.000 1.068 299 H CA 1.696 57.709 56.048 -0.058 0.000 1.359 299 H CB 0.119 29.807 29.762 -0.123 0.000 1.402 299 H HN 0.259 nan 8.280 nan 0.000 0.515 300 T N 0.553 115.201 114.554 0.156 0.000 2.788 300 T HA -0.156 4.200 4.350 0.010 0.000 0.268 300 T C 2.327 177.149 174.700 0.203 0.000 1.044 300 T CA 1.054 63.249 62.100 0.158 0.000 1.139 300 T CB -0.396 68.546 68.868 0.124 0.000 0.867 300 T HN 0.478 nan 8.240 nan 0.000 0.454 301 A N 1.380 124.317 122.820 0.196 0.000 1.902 301 A HA 0.197 4.523 4.320 0.010 0.000 0.217 301 A C 2.624 180.368 177.584 0.266 0.000 1.181 301 A CA 1.727 53.906 52.037 0.236 0.000 0.623 301 A CB -1.007 18.104 19.000 0.184 0.000 0.818 301 A HN 0.505 nan 8.150 nan 0.000 0.443 302 A N -0.993 121.978 122.820 0.252 0.000 1.929 302 A HA -0.039 4.287 4.320 0.010 0.000 0.216 302 A C 2.457 180.313 177.584 0.453 0.000 1.176 302 A CA 1.975 54.233 52.037 0.368 0.000 0.628 302 A CB -0.906 18.283 19.000 0.315 0.000 0.816 302 A HN 0.538 nan 8.150 nan 0.000 0.444 303 S N -0.610 115.272 115.700 0.304 0.000 2.359 303 S HA -0.252 4.224 4.470 0.010 0.000 0.224 303 S C 2.172 176.880 174.600 0.180 0.000 1.035 303 S CA 1.871 60.193 58.200 0.204 0.000 1.018 303 S CB -0.374 62.921 63.200 0.158 0.000 0.876 303 S HN 0.672 nan 8.310 nan 0.000 0.448 304 Q N -0.941 118.993 119.800 0.222 0.000 2.124 304 Q HA -0.075 4.271 4.340 0.010 0.000 0.202 304 Q C 1.857 177.979 176.000 0.204 0.000 0.977 304 Q CA 1.577 57.493 55.803 0.188 0.000 0.850 304 Q CB -0.279 28.612 28.738 0.255 0.000 0.901 304 Q HN 0.682 nan 8.270 nan 0.000 0.429 305 F N 1.613 121.663 119.950 0.166 0.000 2.234 305 F HA -0.129 4.403 4.527 0.010 0.000 0.299 305 F C 2.112 178.089 175.800 0.295 0.000 1.087 305 F CA 1.281 59.415 58.000 0.223 0.000 1.340 305 F CB 0.035 39.171 39.000 0.227 0.000 1.031 305 F HN -0.155 nan 8.300 nan 0.000 0.500 306 K N 0.117 120.610 120.400 0.154 0.000 2.097 306 K HA -0.211 4.115 4.320 0.010 0.000 0.205 306 K C 2.403 178.920 176.600 -0.139 0.000 1.050 306 K CA 1.268 57.456 56.287 -0.165 0.000 0.938 306 K CB -0.173 32.036 32.500 -0.485 0.000 0.718 306 K HN 0.166 nan 8.250 nan 0.000 0.442 307 R N -0.380 120.088 120.500 -0.053 0.000 2.096 307 R HA -0.131 4.215 4.340 0.010 0.000 0.235 307 R C 2.085 178.353 176.300 -0.053 0.000 1.127 307 R CA 1.467 57.537 56.100 -0.050 0.000 0.968 307 R CB -0.367 29.922 30.300 -0.019 0.000 0.861 307 R HN 0.240 nan 8.270 nan 0.000 0.440 308 F N 1.843 121.662 119.950 -0.219 0.000 2.075 308 F HA -0.176 4.357 4.527 0.011 0.000 0.297 308 F C 1.636 177.274 175.800 -0.270 0.000 1.113 308 F CA 1.895 59.747 58.000 -0.247 0.000 1.218 308 F CB -0.322 38.495 39.000 -0.306 0.000 0.984 308 F HN 0.062 nan 8.300 nan 0.000 0.472 309 E N 0.016 119.929 120.200 -0.478 0.000 2.097 309 E HA -0.273 4.083 4.350 0.010 0.000 0.196 309 E C 2.016 178.416 176.600 -0.334 0.000 1.000 309 E CA 1.873 57.995 56.400 -0.465 0.000 0.804 309 E CB -0.394 29.153 29.700 -0.253 0.000 0.740 309 E HN 0.632 nan 8.360 nan 0.000 0.454 310 E N 0.687 120.746 120.200 -0.235 0.000 2.152 310 E HA -0.155 4.201 4.350 0.010 0.000 0.192 310 E C 2.132 178.634 176.600 -0.163 0.000 0.983 310 E CA 0.691 56.993 56.400 -0.164 0.000 0.818 310 E CB 0.015 29.647 29.700 -0.114 0.000 0.758 310 E HN 0.314 nan 8.360 nan 0.000 0.467 311 Q N 0.382 120.071 119.800 -0.185 0.000 2.172 311 Q HA -0.106 4.240 4.340 0.010 0.000 0.200 311 Q C 1.888 177.783 176.000 -0.175 0.000 0.964 311 Q CA 0.628 56.351 55.803 -0.132 0.000 0.855 311 Q CB 0.151 28.855 28.738 -0.057 0.000 0.918 311 Q HN 0.199 nan 8.270 nan 0.000 0.444 312 E N 0.978 120.971 120.200 -0.344 0.000 2.072 312 E HA -0.187 4.169 4.350 0.010 0.000 0.191 312 E C 1.806 178.277 176.600 -0.215 0.000 0.985 312 E CA 0.954 57.144 56.400 -0.350 0.000 0.801 312 E CB 0.104 29.463 29.700 -0.570 0.000 0.750 312 E HN 0.266 nan 8.360 nan 0.000 0.452 313 E N 1.530 121.610 120.200 -0.200 0.000 2.031 313 E HA -0.195 4.161 4.350 0.010 0.000 0.193 313 E C 1.817 178.359 176.600 -0.096 0.000 0.994 313 E CA 1.461 57.782 56.400 -0.132 0.000 0.800 313 E CB -0.190 29.438 29.700 -0.120 0.000 0.752 313 E HN 0.225 nan 8.360 nan 0.000 0.447 314 E N -1.244 118.902 120.200 -0.090 0.000 2.463 314 E HA -0.107 4.249 4.350 0.010 0.000 0.201 314 E C 0.706 177.279 176.600 -0.045 0.000 1.045 314 E CA 0.743 57.107 56.400 -0.060 0.000 0.872 314 E CB -0.081 29.587 29.700 -0.053 0.000 0.797 314 E HN 0.308 nan 8.360 nan 0.000 0.538 315 A N -0.428 122.358 122.820 -0.055 0.000 2.470 315 A HA 0.392 4.718 4.320 0.010 0.000 0.251 315 A C 1.263 178.821 177.584 -0.043 0.000 1.245 315 A CA 0.425 52.442 52.037 -0.034 0.000 0.932 315 A CB 0.279 19.269 19.000 -0.016 0.000 1.037 315 A HN 0.281 nan 8.150 nan 0.000 0.522 316 G N 0.202 108.968 108.800 -0.057 0.000 2.246 316 G HA2 -0.250 3.716 3.960 0.010 0.000 0.273 316 G HA3 -0.250 3.716 3.960 0.010 0.000 0.273 316 G C 0.033 174.895 174.900 -0.063 0.000 1.055 316 G CA 0.356 45.424 45.100 -0.053 0.000 0.851 316 G HN 0.582 nan 8.290 nan 0.000 0.500 317 R N -0.351 120.094 120.500 -0.092 0.000 2.437 317 R HA 0.413 4.759 4.340 0.010 0.000 0.310 317 R C 0.031 176.262 176.300 -0.114 0.000 0.955 317 R CA -1.016 55.021 56.100 -0.106 0.000 0.851 317 R CB 1.085 31.299 30.300 -0.143 0.000 1.161 317 R HN 0.082 nan 8.270 nan 0.000 0.446 318 K N 1.718 122.069 120.400 -0.081 0.000 2.436 318 K HA 0.038 4.364 4.320 0.010 0.000 0.275 318 K C -0.354 176.202 176.600 -0.072 0.000 0.999 318 K CA -0.052 56.197 56.287 -0.063 0.000 0.980 318 K CB 0.279 32.759 32.500 -0.033 0.000 0.919 318 K HN 0.270 nan 8.250 nan 0.000 0.484 319 L N 2.473 123.665 121.223 -0.051 0.000 2.295 319 L HA 0.460 4.806 4.340 0.010 0.000 0.285 319 L C -0.600 176.323 176.870 0.089 0.000 1.035 319 L CA 0.161 54.990 54.840 -0.018 0.000 0.806 319 L CB 1.320 43.355 42.059 -0.040 0.000 1.214 319 L HN 0.804 nan 8.230 nan 0.000 0.426 320 T N 1.517 116.145 114.554 0.123 0.000 2.885 320 T HA 0.972 5.329 4.350 0.010 0.000 0.285 320 T C -0.180 174.646 174.700 0.210 0.000 1.019 320 T CA -0.392 61.799 62.100 0.152 0.000 1.010 320 T CB 1.752 70.669 68.868 0.081 0.000 1.022 320 T HN 0.998 nan 8.240 nan 0.000 0.466 321 G N 0.506 109.433 108.800 0.212 0.000 2.616 321 G HA2 0.466 4.432 3.960 0.010 0.000 0.294 321 G HA3 0.466 4.432 3.960 0.010 0.000 0.294 321 G C -2.149 172.812 174.900 0.101 0.000 1.489 321 G CA -0.800 44.368 45.100 0.115 0.000 0.836 321 G HN 0.738 nan 8.290 nan 0.000 0.527 322 D N 0.278 120.684 120.400 0.010 0.000 2.412 322 D HA 0.204 4.850 4.640 0.010 0.000 0.224 322 D C 0.796 177.168 176.300 0.119 0.000 1.093 322 D CA -0.861 53.194 54.000 0.092 0.000 0.850 322 D CB 0.874 41.693 40.800 0.032 0.000 1.046 322 D HN 0.384 nan 8.370 nan 0.000 0.507 323 W N 3.051 124.384 121.300 0.055 0.000 2.335 323 W HA -0.277 4.390 4.660 0.011 0.000 0.311 323 W C 2.227 178.777 176.519 0.053 0.000 1.213 323 W CA 2.569 59.953 57.345 0.064 0.000 1.274 323 W CB -0.206 29.351 29.460 0.161 0.000 1.148 323 W HN 0.514 nan 8.180 nan 0.000 0.498 324 T N -3.445 111.388 114.554 0.465 0.000 2.849 324 T HA -0.281 4.075 4.350 0.010 0.000 0.270 324 T C 1.337 176.143 174.700 0.177 0.000 1.066 324 T CA 1.500 63.814 62.100 0.356 0.000 1.130 324 T CB -0.809 68.284 68.868 0.376 0.000 0.864 324 T HN 0.320 nan 8.240 nan 0.000 0.481 325 W N 0.191 121.448 121.300 -0.071 0.000 2.907 325 W HA 0.548 5.213 4.660 0.009 0.000 0.271 325 W C 1.897 178.274 176.519 -0.237 0.000 1.253 325 W CA -0.736 56.538 57.345 -0.119 0.000 1.501 325 W CB 0.055 29.475 29.460 -0.068 0.000 1.047 325 W HN 0.170 nan 8.180 nan 0.000 0.610 326 L N 0.631 121.760 121.223 -0.157 0.000 2.240 326 L HA 0.040 4.387 4.340 0.010 0.000 0.211 326 L C 1.023 177.635 176.870 -0.430 0.000 1.106 326 L CA 0.404 55.014 54.840 -0.383 0.000 0.793 326 L CB -0.533 41.158 42.059 -0.613 0.000 0.927 326 L HN -0.167 nan 8.230 nan 0.000 0.446 327 I N -0.974 119.286 120.570 -0.517 0.000 2.441 327 I HA 0.254 4.431 4.170 0.010 0.000 0.287 327 I C -2.079 173.847 176.117 -0.318 0.000 1.049 327 I CA -2.067 58.954 61.300 -0.464 0.000 1.381 327 I CB 0.072 37.674 38.000 -0.662 0.000 1.409 327 I HN -0.166 nan 8.210 nan 0.000 0.523 328 P HA 0.119 nan 4.420 nan 0.000 0.268 328 P C -2.044 175.085 177.300 -0.285 0.000 1.205 328 P CA -1.247 61.687 63.100 -0.277 0.000 0.771 328 P CB 0.153 31.672 31.700 -0.303 0.000 0.858 329 P HA 0.033 nan 4.420 nan 0.000 0.239 329 P C 0.188 177.348 177.300 -0.233 0.000 1.184 329 P CA 0.933 63.892 63.100 -0.235 0.000 0.760 329 P CB 0.340 31.902 31.700 -0.230 0.000 0.884 330 I N -0.112 120.265 120.570 -0.322 0.000 2.447 330 I HA 0.098 4.274 4.170 0.010 0.000 0.287 330 I C 0.262 176.239 176.117 -0.234 0.000 1.023 330 I CA -0.771 60.350 61.300 -0.297 0.000 1.083 330 I CB 1.141 38.884 38.000 -0.427 0.000 1.245 330 I HN -0.150 nan 8.210 nan 0.000 0.434 331 S N 3.797 119.430 115.700 -0.111 0.000 3.608 331 S HA -0.163 4.314 4.470 0.010 0.000 0.382 331 S C 1.516 176.059 174.600 -0.094 0.000 0.945 331 S CA 0.649 58.818 58.200 -0.052 0.000 1.256 331 S CB -1.249 62.011 63.200 0.100 0.000 0.913 331 S HN 1.026 nan 8.310 nan 0.000 0.518 332 G N 2.138 110.834 108.800 -0.173 0.000 2.446 332 G HA2 -0.209 3.757 3.960 0.010 0.000 0.217 332 G HA3 -0.209 3.757 3.960 0.010 0.000 0.217 332 G C 1.345 176.030 174.900 -0.359 0.000 1.168 332 G CA 1.015 46.011 45.100 -0.173 0.000 0.771 332 G HN 1.265 nan 8.290 nan 0.000 0.551 333 S N 0.350 115.501 115.700 -0.915 0.000 2.660 333 S HA 0.462 4.938 4.470 0.010 0.000 0.228 333 S C 1.820 176.316 174.600 -0.173 0.000 0.966 333 S CA 0.863 58.401 58.200 -1.103 0.000 0.940 333 S CB 0.252 62.637 63.200 -1.359 0.000 0.773 333 S HN 0.568 nan 8.310 nan 0.000 0.535 334 A N 1.291 124.092 122.820 -0.033 0.000 2.308 334 A HA 0.362 4.688 4.320 0.010 0.000 0.217 334 A C 1.131 178.853 177.584 0.230 0.000 1.216 334 A CA 0.349 52.467 52.037 0.134 0.000 0.864 334 A CB -0.238 18.857 19.000 0.159 0.000 0.902 334 A HN 0.609 nan 8.150 nan 0.000 0.499 335 T N -3.422 111.262 114.554 0.218 0.000 2.940 335 T HA 0.385 4.741 4.350 0.010 0.000 0.288 335 T C 1.020 175.919 174.700 0.333 0.000 1.033 335 T CA 0.091 62.351 62.100 0.266 0.000 1.033 335 T CB 0.853 69.821 68.868 0.166 0.000 1.079 335 T HN 0.426 nan 8.240 nan 0.000 0.496 336 H N 1.484 120.749 119.070 0.325 0.000 2.456 336 H HA -0.009 4.553 4.556 0.010 0.000 0.296 336 H C 1.557 177.129 175.328 0.406 0.000 1.079 336 H CA 1.249 57.518 56.048 0.369 0.000 1.322 336 H CB -0.380 29.547 29.762 0.275 0.000 1.388 336 H HN 0.678 nan 8.280 nan 0.000 0.538 337 I N 0.122 120.434 120.570 -0.429 0.000 2.361 337 I HA -0.240 3.936 4.170 0.010 0.000 0.251 337 I C 2.456 178.679 176.117 0.178 0.000 1.133 337 I CA 1.394 62.613 61.300 -0.135 0.000 1.413 337 I CB -0.587 37.275 38.000 -0.230 0.000 1.073 337 I HN 0.100 nan 8.210 nan 0.000 0.424 338 F N 1.443 121.381 119.950 -0.020 0.000 2.234 338 F HA -0.174 4.359 4.527 0.010 0.000 0.299 338 F C 1.993 177.911 175.800 0.197 0.000 1.087 338 F CA 1.606 59.656 58.000 0.083 0.000 1.340 338 F CB -0.274 38.607 39.000 -0.198 0.000 1.031 338 F HN 0.128 nan 8.300 nan 0.000 0.500 339 H N -0.222 119.126 119.070 0.464 0.000 2.538 339 H HA 0.230 4.792 4.556 0.010 0.000 0.286 339 H C -0.179 175.258 175.328 0.181 0.000 1.035 339 H CA -0.187 56.041 56.048 0.299 0.000 1.169 339 H CB -0.028 29.913 29.762 0.299 0.000 1.417 339 H HN 0.199 nan 8.280 nan 0.000 0.567 340 R N -0.675 119.987 120.500 0.269 0.000 2.740 340 R HA 0.530 4.876 4.340 0.010 0.000 0.273 340 R C -0.993 175.296 176.300 -0.019 0.000 0.998 340 R CA -0.924 55.218 56.100 0.071 0.000 0.900 340 R CB 1.263 31.570 30.300 0.011 0.000 1.223 340 R HN 0.048 nan 8.270 nan 0.000 0.466 341 S N 0.923 116.516 115.700 -0.179 0.000 2.646 341 S HA 0.553 5.030 4.470 0.010 0.000 0.276 341 S C -0.776 173.638 174.600 -0.310 0.000 1.222 341 S CA -0.613 57.497 58.200 -0.150 0.000 1.014 341 S CB 0.528 63.648 63.200 -0.133 0.000 0.991 341 S HN 0.520 nan 8.310 nan 0.000 0.533 342 Y N -0.569 119.833 120.300 0.171 0.000 2.512 342 Y HA 0.418 4.974 4.550 0.011 0.000 0.348 342 Y C -0.405 175.563 175.900 0.114 0.000 0.990 342 Y CA -1.101 57.102 58.100 0.171 0.000 1.033 342 Y CB 1.511 40.118 38.460 0.244 0.000 1.259 342 Y HN 0.714 nan 8.280 nan 0.000 0.461 343 D N 1.631 122.177 120.400 0.245 0.000 2.393 343 D HA 0.035 4.681 4.640 0.010 0.000 0.232 343 D C -0.242 176.147 176.300 0.148 0.000 1.192 343 D CA -0.006 54.082 54.000 0.147 0.000 0.882 343 D CB 0.209 41.065 40.800 0.094 0.000 1.038 343 D HN 0.402 nan 8.370 nan 0.000 0.499 344 N N 2.597 121.375 118.700 0.131 0.000 3.243 344 N HA 0.048 4.794 4.740 0.010 0.000 0.310 344 N C -1.199 174.351 175.510 0.066 0.000 1.313 344 N CA -0.091 53.019 53.050 0.100 0.000 1.204 344 N CB -0.133 38.416 38.487 0.103 0.000 1.483 344 N HN 0.102 nan 8.380 nan 0.000 0.553 345 S N 1.145 116.881 115.700 0.062 0.000 2.509 345 S HA 0.434 4.911 4.470 0.010 0.000 0.297 345 S C 0.110 174.736 174.600 0.044 0.000 1.118 345 S CA -0.792 57.438 58.200 0.050 0.000 1.074 345 S CB 1.183 64.411 63.200 0.046 0.000 1.038 345 S HN 0.164 nan 8.310 nan 0.000 0.498 346 I N 3.172 123.778 120.570 0.059 0.000 2.496 346 I HA 0.263 4.439 4.170 0.010 0.000 0.285 346 I C -0.155 176.009 176.117 0.080 0.000 1.080 346 I CA -0.094 61.256 61.300 0.083 0.000 1.404 346 I CB 0.109 38.208 38.000 0.166 0.000 1.403 346 I HN 0.254 nan 8.210 nan 0.000 0.539 347 V N 7.214 127.165 119.914 0.062 0.000 2.623 347 V HA 0.359 4.485 4.120 0.010 0.000 0.304 347 V C 0.003 176.131 176.094 0.058 0.000 1.054 347 V CA -1.071 61.261 62.300 0.052 0.000 0.882 347 V CB 2.202 34.036 31.823 0.017 0.000 1.002 347 V HN 0.632 nan 8.190 nan 0.000 0.424 348 K N 5.244 125.695 120.400 0.085 0.000 2.110 348 K HA 0.552 4.878 4.320 0.010 0.000 0.263 348 K C -2.448 174.193 176.600 0.069 0.000 0.975 348 K CA -1.609 54.728 56.287 0.083 0.000 0.895 348 K CB 1.392 33.954 32.500 0.102 0.000 1.060 348 K HN 0.447 nan 8.250 nan 0.000 0.448 349 P HA 0.075 nan 4.420 nan 0.000 0.272 349 P C -0.872 176.350 177.300 -0.130 0.000 1.223 349 P CA -0.103 62.959 63.100 -0.063 0.000 0.784 349 P CB 0.750 32.371 31.700 -0.130 0.000 0.923 350 N N -0.068 118.493 118.700 -0.232 0.000 3.308 350 N HA 0.315 5.062 4.740 0.010 0.000 0.276 350 N C -1.730 173.344 175.510 -0.727 0.000 1.533 350 N CA -0.413 52.368 53.050 -0.449 0.000 0.878 350 N CB 0.743 38.923 38.487 -0.512 0.000 1.566 350 N HN 0.247 nan 8.380 nan 0.000 0.546 351 Y N 0.278 120.203 120.300 -0.625 0.000 2.364 351 Y HA 0.596 5.152 4.550 0.009 0.000 0.340 351 Y C -0.511 174.929 175.900 -0.766 0.000 0.975 351 Y CA -0.450 57.384 58.100 -0.443 0.000 1.089 351 Y CB 1.168 39.465 38.460 -0.271 0.000 1.192 351 Y HN 0.258 nan 8.280 nan 0.000 0.454 352 F N 0.996 120.963 119.950 0.029 0.000 2.593 352 F HA 0.506 5.039 4.527 0.010 0.000 0.320 352 F C -0.673 175.126 175.800 -0.001 0.000 1.060 352 F CA -1.472 56.485 58.000 -0.072 0.000 0.940 352 F CB 1.003 39.995 39.000 -0.014 0.000 1.268 352 F HN 0.296 nan 8.300 nan 0.000 0.475 353 Y N 0.964 121.406 120.300 0.238 0.000 2.281 353 Y HA 0.422 4.978 4.550 0.010 0.000 0.337 353 Y C 0.123 176.107 175.900 0.139 0.000 1.304 353 Y CA -0.873 57.316 58.100 0.148 0.000 1.465 353 Y CB 0.511 39.028 38.460 0.094 0.000 1.350 353 Y HN 0.473 nan 8.280 nan 0.000 0.575 354 Q N -0.631 119.327 119.800 0.263 0.000 2.435 354 Q HA 0.366 4.712 4.340 0.010 0.000 0.282 354 Q C -1.917 174.105 176.000 0.037 0.000 1.020 354 Q CA -1.222 54.660 55.803 0.132 0.000 0.820 354 Q CB 1.774 30.583 28.738 0.118 0.000 1.436 354 Q HN 0.405 nan 8.270 nan 0.000 0.395 355 D N 2.156 122.545 120.400 -0.018 0.000 2.487 355 D HA 0.056 4.702 4.640 0.010 0.000 0.243 355 D C -0.491 175.700 176.300 -0.182 0.000 1.154 355 D CA 0.473 54.414 54.000 -0.097 0.000 0.876 355 D CB 0.631 41.377 40.800 -0.091 0.000 1.161 355 D HN 0.254 nan 8.370 nan 0.000 0.478 356 K N 3.772 123.991 120.400 -0.303 0.000 2.368 356 K HA 0.093 4.419 4.320 0.010 0.000 0.282 356 K C -1.484 174.729 176.600 -0.646 0.000 1.035 356 K CA -1.232 54.723 56.287 -0.553 0.000 0.973 356 K CB 0.724 32.719 32.500 -0.842 0.000 0.957 356 K HN 0.143 nan 8.250 nan 0.000 0.474 357 P HA -0.172 nan 4.420 nan 0.000 0.215 357 P C -0.182 176.689 177.300 -0.715 0.000 1.153 357 P CA 1.343 63.982 63.100 -0.768 0.000 0.853 357 P CB 0.009 30.883 31.700 -1.377 0.000 0.788 358 Y N -1.546 118.308 120.300 -0.744 0.000 2.356 358 Y HA 0.473 5.029 4.550 0.010 0.000 0.341 358 Y C 0.788 176.558 175.900 -0.216 0.000 1.343 358 Y CA -1.555 56.307 58.100 -0.397 0.000 1.570 358 Y CB -0.249 38.046 38.460 -0.275 0.000 1.558 358 Y HN -0.109 nan 8.280 nan 0.000 0.557 359 E N 0.000 120.204 120.200 0.007 0.000 2.725 359 E HA 0.000 4.356 4.350 0.010 0.000 0.291 359 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 359 E CB 0.000 29.598 29.700 -0.170 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440