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 1d5y_1_B DATA FIRST_RESID 3 DATA SEQUENCE QAGIIRDLLI WLEGHLDQPL SLDNVAAKAG YSKWHLQRMF KDVTGHAIGA DATA SEQUENCE YIRARRLSKS AVALRLTARP ILDIALQYRF DSQQTFTRAF KKQFAQTPAL DATA SEQUENCE YRRSPEWSAF GIRPPLRLGE FTMPEHKFVT LEDTPLIGVT QSYSCSLEQI DATA SEQUENCE SDFRHEMRYQ FWHDFLGNAP TIPPVLYGLN ETRPSQDKDD EQEVFYTTAL DATA SEQUENCE AQDQADGYVL TGHPVMLQGG EYVMFTYEGL GTGVQEFILT VYGTCMPMLN DATA SEQUENCE LTRRKGQDIE RYYPAEDXXX XDRPINLRCE LLIPIRRKLA AA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 3 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 4 A N 1.416 124.225 122.820 -0.018 0.000 2.084 4 A HA -0.103 4.216 4.320 -0.000 0.000 0.221 4 A C 1.695 179.270 177.584 -0.015 0.000 1.161 4 A CA 2.287 54.308 52.037 -0.028 0.000 0.653 4 A CB -0.984 18.001 19.000 -0.026 0.000 0.802 4 A HN 0.911 nan 8.150 nan 0.000 0.457 5 G N -0.198 108.601 108.800 -0.002 0.000 2.448 5 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.218 5 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.218 5 G C 1.420 176.329 174.900 0.015 0.000 1.135 5 G CA 0.900 46.005 45.100 0.009 0.000 0.784 5 G HN 0.533 nan 8.290 nan 0.000 0.543 6 I N 0.589 121.164 120.570 0.009 0.000 2.202 6 I HA -0.093 4.076 4.170 -0.000 0.000 0.242 6 I C 2.464 178.598 176.117 0.029 0.000 1.091 6 I CA 0.939 62.248 61.300 0.014 0.000 1.368 6 I CB -0.223 37.780 38.000 0.004 0.000 1.058 6 I HN 0.102 nan 8.210 nan 0.000 0.410 7 I N 0.387 120.971 120.570 0.023 0.000 2.676 7 I HA -0.183 3.987 4.170 -0.000 0.000 0.259 7 I C 2.657 178.802 176.117 0.046 0.000 1.194 7 I CA 0.621 61.951 61.300 0.049 0.000 1.473 7 I CB -0.345 37.636 38.000 -0.032 0.000 1.096 7 I HN 0.157 nan 8.210 nan 0.000 0.443 8 R N 1.703 122.218 120.500 0.025 0.000 2.083 8 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 8 R C 1.731 178.076 176.300 0.074 0.000 1.137 8 R CA 1.890 58.012 56.100 0.036 0.000 0.951 8 R CB -0.437 29.880 30.300 0.029 0.000 0.851 8 R HN 0.324 nan 8.270 nan 0.000 0.434 9 D N -0.216 120.232 120.400 0.079 0.000 2.149 9 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 9 D C 1.832 178.229 176.300 0.161 0.000 0.972 9 D CA 0.876 54.941 54.000 0.109 0.000 0.835 9 D CB -0.184 40.665 40.800 0.082 0.000 0.966 9 D HN 0.174 nan 8.370 nan 0.000 0.476 10 L N 1.199 122.507 121.223 0.143 0.000 1.994 10 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 10 L C 2.322 179.360 176.870 0.280 0.000 1.071 10 L CA 1.301 56.253 54.840 0.188 0.000 0.745 10 L CB -0.714 41.427 42.059 0.136 0.000 0.892 10 L HN -0.040 nan 8.230 nan 0.000 0.431 11 L N -0.843 120.520 121.223 0.233 0.000 2.051 11 L HA -0.300 4.039 4.340 -0.000 0.000 0.214 11 L C 2.490 179.499 176.870 0.231 0.000 1.076 11 L CA 1.153 56.138 54.840 0.241 0.000 0.758 11 L CB -0.667 41.473 42.059 0.136 0.000 0.890 11 L HN 0.330 nan 8.230 nan 0.000 0.433 12 I N -0.987 119.703 120.570 0.200 0.000 2.179 12 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 12 I C 2.301 178.541 176.117 0.205 0.000 1.088 12 I CA 1.576 62.977 61.300 0.169 0.000 1.357 12 I CB -1.493 36.599 38.000 0.153 0.000 1.051 12 I HN 0.607 nan 8.210 nan 0.000 0.409 13 W N 2.314 123.687 121.300 0.122 0.000 2.355 13 W HA -0.186 4.474 4.660 -0.000 0.000 0.309 13 W C 2.336 178.994 176.519 0.232 0.000 1.206 13 W CA 1.157 58.620 57.345 0.196 0.000 1.284 13 W CB -0.732 28.836 29.460 0.180 0.000 1.145 13 W HN 0.071 nan 8.180 nan 0.000 0.502 14 L N 0.754 122.268 121.223 0.485 0.000 1.944 14 L HA -0.300 4.040 4.340 -0.000 0.000 0.218 14 L C 2.622 179.580 176.870 0.147 0.000 1.075 14 L CA 2.247 57.304 54.840 0.361 0.000 0.767 14 L CB -1.241 41.044 42.059 0.376 0.000 0.890 14 L HN -0.110 nan 8.230 nan 0.000 0.434 15 E N 0.143 120.420 120.200 0.127 0.000 2.253 15 E HA -0.204 4.146 4.350 -0.000 0.000 0.202 15 E C 1.622 178.175 176.600 -0.078 0.000 1.014 15 E CA 1.288 57.709 56.400 0.036 0.000 0.823 15 E CB -0.342 29.388 29.700 0.049 0.000 0.736 15 E HN 0.461 nan 8.360 nan 0.000 0.478 16 G N -2.184 106.486 108.800 -0.216 0.000 3.448 16 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.261 16 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.261 16 G C 0.348 174.705 174.900 -0.904 0.000 1.173 16 G CA -0.156 44.652 45.100 -0.488 0.000 0.835 16 G HN 0.229 nan 8.290 nan 0.000 0.534 17 H N -0.726 118.212 119.070 -0.219 0.000 3.770 17 H HA 0.111 4.667 4.556 -0.000 0.000 0.264 17 H C 1.918 177.207 175.328 -0.065 0.000 1.164 17 H CA -0.294 55.620 56.048 -0.224 0.000 1.158 17 H CB 0.129 29.634 29.762 -0.429 0.000 1.653 17 H HN 0.256 nan 8.280 nan 0.000 0.795 18 L N 0.351 121.619 121.223 0.075 0.000 2.265 18 L HA -0.142 4.197 4.340 -0.000 0.000 0.215 18 L C 1.312 178.267 176.870 0.141 0.000 1.117 18 L CA 1.154 56.074 54.840 0.133 0.000 0.782 18 L CB -0.379 41.767 42.059 0.145 0.000 0.914 18 L HN 0.077 nan 8.230 nan 0.000 0.441 19 D N 0.054 120.479 120.400 0.040 0.000 1.706 19 D HA -0.175 4.465 4.640 -0.000 0.000 0.299 19 D C 1.928 178.145 176.300 -0.138 0.000 1.173 19 D CA 1.036 54.960 54.000 -0.127 0.000 1.020 19 D CB -0.204 40.512 40.800 -0.140 0.000 1.690 19 D HN 0.136 nan 8.370 nan 0.000 0.585 20 Q N 0.046 119.786 119.800 -0.102 0.000 1.946 20 Q HA 0.135 4.475 4.340 -0.000 0.000 0.199 20 Q C -1.795 174.197 176.000 -0.014 0.000 0.979 20 Q CA 0.782 56.543 55.803 -0.070 0.000 0.834 20 Q CB -1.513 27.189 28.738 -0.060 0.000 0.899 20 Q HN 0.241 nan 8.270 nan 0.000 0.431 21 P HA -0.098 nan 4.420 nan 0.000 0.263 21 P C -0.785 176.541 177.300 0.043 0.000 1.168 21 P CA 0.181 63.296 63.100 0.026 0.000 0.759 21 P CB 0.341 32.044 31.700 0.005 0.000 0.782 22 L N 3.359 124.602 121.223 0.033 0.000 2.439 22 L HA 0.668 5.008 4.340 -0.000 0.000 0.259 22 L C -0.245 176.650 176.870 0.042 0.000 1.129 22 L CA 0.397 55.254 54.840 0.027 0.000 0.803 22 L CB 0.824 42.887 42.059 0.006 0.000 1.161 22 L HN 0.619 nan 8.230 nan 0.000 0.462 23 S N 3.275 118.990 115.700 0.026 0.000 2.604 23 S HA 0.584 5.054 4.470 -0.000 0.000 0.296 23 S C -1.066 173.532 174.600 -0.003 0.000 1.097 23 S CA -0.656 57.560 58.200 0.027 0.000 0.883 23 S CB -0.050 63.197 63.200 0.079 0.000 1.081 23 S HN 1.055 nan 8.310 nan 0.000 0.448 24 L N -0.958 120.254 121.223 -0.018 0.000 2.332 24 L HA 0.778 5.118 4.340 -0.000 0.000 0.242 24 L C -0.223 176.620 176.870 -0.045 0.000 1.127 24 L CA -1.062 53.757 54.840 -0.034 0.000 0.948 24 L CB 0.190 42.228 42.059 -0.035 0.000 1.553 24 L HN 0.463 nan 8.230 nan 0.000 0.419 25 D N 0.159 120.529 120.400 -0.049 0.000 2.389 25 D HA -0.091 4.549 4.640 -0.000 0.000 0.221 25 D C 1.076 177.348 176.300 -0.046 0.000 0.974 25 D CA 1.020 54.986 54.000 -0.056 0.000 0.923 25 D CB 0.017 40.790 40.800 -0.044 0.000 0.892 25 D HN 0.433 nan 8.370 nan 0.000 0.518 26 N N -0.974 117.703 118.700 -0.038 0.000 2.511 26 N HA 0.007 4.747 4.740 -0.000 0.000 0.190 26 N C 1.761 177.248 175.510 -0.039 0.000 1.037 26 N CA 0.275 53.305 53.050 -0.033 0.000 0.895 26 N CB 0.016 38.488 38.487 -0.025 0.000 1.149 26 N HN 0.045 nan 8.380 nan 0.000 0.437 27 V N 2.119 122.013 119.914 -0.034 0.000 2.515 27 V HA -0.065 4.054 4.120 -0.000 0.000 0.250 27 V C 2.377 178.440 176.094 -0.052 0.000 1.058 27 V CA 1.666 63.947 62.300 -0.032 0.000 1.064 27 V CB -0.830 30.987 31.823 -0.009 0.000 0.675 27 V HN 0.253 nan 8.190 nan 0.000 0.461 28 A N 0.029 122.817 122.820 -0.054 0.000 2.067 28 A HA 0.077 4.397 4.320 -0.000 0.000 0.219 28 A C 2.216 179.737 177.584 -0.105 0.000 1.158 28 A CA 1.431 53.419 52.037 -0.080 0.000 0.661 28 A CB -0.443 18.503 19.000 -0.091 0.000 0.801 28 A HN 0.555 nan 8.150 nan 0.000 0.452 29 A N -0.313 122.457 122.820 -0.083 0.000 2.235 29 A HA 0.085 4.405 4.320 -0.000 0.000 0.208 29 A C 1.351 178.885 177.584 -0.083 0.000 1.172 29 A CA 0.469 52.462 52.037 -0.072 0.000 0.786 29 A CB -0.357 18.616 19.000 -0.046 0.000 0.804 29 A HN 0.465 nan 8.150 nan 0.000 0.479 30 K N 0.243 120.578 120.400 -0.109 0.000 2.790 30 K HA 0.305 4.625 4.320 -0.000 0.000 0.229 30 K C 0.589 177.077 176.600 -0.188 0.000 1.040 30 K CA 0.398 56.609 56.287 -0.127 0.000 1.211 30 K CB -0.003 32.422 32.500 -0.124 0.000 1.002 30 K HN 0.357 nan 8.250 nan 0.000 0.479 31 A N 0.240 122.958 122.820 -0.169 0.000 2.610 31 A HA 0.511 4.831 4.320 -0.000 0.000 0.291 31 A C 0.834 178.351 177.584 -0.111 0.000 1.116 31 A CA 0.156 52.078 52.037 -0.192 0.000 0.963 31 A CB 0.336 19.206 19.000 -0.217 0.000 1.220 31 A HN 0.442 nan 8.150 nan 0.000 0.530 32 G N -1.331 107.420 108.800 -0.081 0.000 1.920 32 G HA2 0.314 4.274 3.960 -0.000 0.000 0.210 32 G HA3 0.314 4.274 3.960 -0.000 0.000 0.210 32 G C 0.712 175.601 174.900 -0.017 0.000 1.302 32 G CA -0.050 45.024 45.100 -0.043 0.000 1.333 32 G HN 1.589 nan 8.290 nan 0.000 0.452 33 Y N 1.392 121.698 120.300 0.009 0.000 2.452 33 Y HA 0.470 5.020 4.550 -0.000 0.000 0.355 33 Y C 1.635 177.555 175.900 0.033 0.000 1.266 33 Y CA 1.265 59.398 58.100 0.055 0.000 1.514 33 Y CB -0.461 38.070 38.460 0.119 0.000 1.363 33 Y HN 1.929 nan 8.280 nan 0.000 0.677 34 S N 0.858 116.596 115.700 0.063 0.000 2.617 34 S HA 0.478 4.948 4.470 -0.000 0.000 0.269 34 S C 1.491 176.113 174.600 0.036 0.000 1.292 34 S CA -0.102 58.120 58.200 0.037 0.000 1.010 34 S CB 1.126 64.347 63.200 0.036 0.000 0.944 34 S HN 1.750 nan 8.310 nan 0.000 0.536 35 K N 0.716 121.121 120.400 0.010 0.000 2.015 35 K HA -0.181 4.139 4.320 -0.000 0.000 0.220 35 K C 2.608 179.217 176.600 0.016 0.000 1.055 35 K CA 2.981 59.266 56.287 -0.003 0.000 0.951 35 K CB -2.323 30.171 32.500 -0.010 0.000 0.725 35 K HN 1.332 nan 8.250 nan 0.000 0.449 36 W N 0.915 122.236 121.300 0.035 0.000 2.318 36 W HA -0.170 4.490 4.660 -0.000 0.000 0.313 36 W C 2.383 178.961 176.519 0.098 0.000 1.221 36 W CA 2.523 59.900 57.345 0.053 0.000 1.266 36 W CB -1.124 28.365 29.460 0.048 0.000 1.150 36 W HN 0.832 nan 8.180 nan 0.000 0.496 37 H N -0.656 118.415 119.070 0.002 0.000 2.307 37 H HA -0.098 4.458 4.556 -0.000 0.000 0.303 37 H C 2.432 177.772 175.328 0.020 0.000 1.073 37 H CA 2.097 58.150 56.048 0.009 0.000 1.338 37 H CB -0.929 28.835 29.762 0.003 0.000 1.389 37 H HN 0.344 nan 8.280 nan 0.000 0.503 38 L N 0.160 121.338 121.223 -0.075 0.000 2.010 38 L HA -0.380 3.960 4.340 -0.000 0.000 0.219 38 L C 2.722 179.556 176.870 -0.060 0.000 1.077 38 L CA 2.592 57.359 54.840 -0.120 0.000 0.773 38 L CB -1.181 40.844 42.059 -0.057 0.000 0.892 38 L HN 0.630 nan 8.230 nan 0.000 0.436 39 Q N 0.107 119.896 119.800 -0.018 0.000 1.998 39 Q HA -0.376 3.963 4.340 -0.000 0.000 0.209 39 Q C 2.141 178.181 176.000 0.067 0.000 1.002 39 Q CA 2.570 58.394 55.803 0.035 0.000 0.858 39 Q CB -1.147 27.605 28.738 0.022 0.000 0.932 39 Q HN 0.598 nan 8.270 nan 0.000 0.416 40 R N -0.175 120.340 120.500 0.025 0.000 2.154 40 R HA -0.101 4.239 4.340 -0.000 0.000 0.248 40 R C 2.254 178.546 176.300 -0.013 0.000 1.155 40 R CA 2.314 58.427 56.100 0.022 0.000 0.979 40 R CB -0.484 29.847 30.300 0.052 0.000 0.869 40 R HN 0.719 nan 8.270 nan 0.000 0.452 41 M N -1.255 118.297 119.600 -0.081 0.000 2.081 41 M HA -0.047 4.433 4.480 -0.000 0.000 0.261 41 M C 1.737 178.027 176.300 -0.016 0.000 1.075 41 M CA 1.706 56.949 55.300 -0.095 0.000 1.133 41 M CB -0.271 32.208 32.600 -0.201 0.000 1.330 41 M HN 0.262 nan 8.290 nan 0.000 0.414 42 F N 0.983 120.870 119.950 -0.105 0.000 2.373 42 F HA -0.238 4.288 4.527 -0.000 0.000 0.300 42 F C 2.132 177.896 175.800 -0.060 0.000 1.080 42 F CA 1.373 59.323 58.000 -0.083 0.000 1.417 42 F CB -0.044 38.911 39.000 -0.076 0.000 1.070 42 F HN 0.067 nan 8.300 nan 0.000 0.546 43 K N 0.425 120.868 120.400 0.072 0.000 2.121 43 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 43 K C 1.669 178.241 176.600 -0.046 0.000 1.041 43 K CA 1.413 57.715 56.287 0.026 0.000 0.969 43 K CB -0.703 31.844 32.500 0.078 0.000 0.799 43 K HN 0.225 nan 8.250 nan 0.000 0.456 44 D N 0.387 120.767 120.400 -0.034 0.000 2.263 44 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 44 D C 1.553 177.815 176.300 -0.063 0.000 0.971 44 D CA 0.609 54.586 54.000 -0.039 0.000 0.867 44 D CB 0.451 41.238 40.800 -0.021 0.000 0.929 44 D HN -0.047 nan 8.370 nan 0.000 0.492 45 V N -0.377 119.475 119.914 -0.103 0.000 2.403 45 V HA -0.103 4.017 4.120 -0.000 0.000 0.228 45 V C 2.729 178.728 176.094 -0.160 0.000 1.082 45 V CA 1.709 63.932 62.300 -0.128 0.000 1.073 45 V CB -1.026 30.701 31.823 -0.159 0.000 0.696 45 V HN 0.367 nan 8.190 nan 0.000 0.485 46 T N -0.795 113.583 114.554 -0.292 0.000 2.720 46 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 46 T C 1.511 176.197 174.700 -0.023 0.000 1.037 46 T CA 1.883 63.805 62.100 -0.297 0.000 1.144 46 T CB -0.611 67.834 68.868 -0.705 0.000 0.864 46 T HN 1.609 nan 8.240 nan 0.000 0.444 47 G N 0.931 109.703 108.800 -0.047 0.000 2.140 47 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.211 47 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.211 47 G C -0.279 174.535 174.900 -0.144 0.000 1.013 47 G CA 0.058 45.132 45.100 -0.044 0.000 0.705 47 G HN 0.962 nan 8.290 nan 0.000 0.508 48 H N -0.877 118.128 119.070 -0.109 0.000 2.996 48 H HA 0.713 5.269 4.556 -0.000 0.000 0.368 48 H C 0.241 175.682 175.328 0.189 0.000 1.185 48 H CA 0.004 56.061 56.048 0.015 0.000 1.160 48 H CB 1.602 31.363 29.762 -0.002 0.000 1.820 48 H HN 0.658 nan 8.280 nan 0.000 0.547 49 A N 2.451 125.450 122.820 0.297 0.000 2.396 49 A HA 0.172 4.491 4.320 -0.000 0.000 0.279 49 A C 1.413 179.170 177.584 0.288 0.000 1.165 49 A CA -0.298 51.892 52.037 0.255 0.000 0.824 49 A CB -0.372 18.706 19.000 0.129 0.000 1.100 49 A HN 0.982 nan 8.150 nan 0.000 0.516 50 I N 2.862 123.490 120.570 0.096 0.000 2.399 50 I HA -0.211 3.958 4.170 -0.000 0.000 0.254 50 I C 1.922 177.989 176.117 -0.083 0.000 1.146 50 I CA 2.005 63.072 61.300 -0.388 0.000 1.412 50 I CB 0.025 37.367 38.000 -1.097 0.000 1.076 50 I HN 0.708 nan 8.210 nan 0.000 0.432 51 G N -0.149 108.639 108.800 -0.020 0.000 2.396 51 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 51 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 51 G C 1.712 176.638 174.900 0.043 0.000 1.166 51 G CA 0.563 45.662 45.100 -0.002 0.000 0.793 51 G HN 0.528 nan 8.290 nan 0.000 0.533 52 A N -0.205 122.666 122.820 0.085 0.000 1.930 52 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 52 A C 2.135 179.798 177.584 0.132 0.000 1.175 52 A CA 1.553 53.643 52.037 0.090 0.000 0.627 52 A CB -0.591 18.467 19.000 0.096 0.000 0.815 52 A HN 0.435 nan 8.150 nan 0.000 0.443 53 Y N 0.775 121.122 120.300 0.078 0.000 2.070 53 Y HA -0.200 4.350 4.550 -0.000 0.000 0.279 53 Y C 2.004 177.937 175.900 0.054 0.000 1.134 53 Y CA 1.894 60.050 58.100 0.095 0.000 1.113 53 Y CB -0.472 38.109 38.460 0.201 0.000 0.981 53 Y HN 0.239 nan 8.280 nan 0.000 0.487 54 I N 0.348 120.950 120.570 0.053 0.000 2.381 54 I HA -0.370 3.800 4.170 -0.000 0.000 0.255 54 I C 2.715 178.798 176.117 -0.057 0.000 1.140 54 I CA 1.715 62.986 61.300 -0.048 0.000 1.404 54 I CB -0.487 37.531 38.000 0.029 0.000 1.075 54 I HN 0.277 nan 8.210 nan 0.000 0.433 55 R N 1.126 121.610 120.500 -0.026 0.000 2.062 55 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 55 R C 2.447 178.744 176.300 -0.004 0.000 1.128 55 R CA 1.423 57.524 56.100 0.002 0.000 0.960 55 R CB -0.215 30.087 30.300 0.004 0.000 0.855 55 R HN 0.321 nan 8.270 nan 0.000 0.432 56 A N 1.150 123.926 122.820 -0.074 0.000 1.972 56 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 56 A C 2.088 179.578 177.584 -0.157 0.000 1.169 56 A CA 0.915 52.877 52.037 -0.126 0.000 0.635 56 A CB -0.361 18.563 19.000 -0.125 0.000 0.810 56 A HN 0.223 nan 8.150 nan 0.000 0.446 57 R N -0.358 119.995 120.500 -0.245 0.000 2.092 57 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 57 R C 2.297 178.538 176.300 -0.099 0.000 1.119 57 R CA 1.282 57.243 56.100 -0.233 0.000 0.970 57 R CB -0.416 29.668 30.300 -0.359 0.000 0.864 57 R HN 0.568 nan 8.270 nan 0.000 0.440 58 R N 0.421 120.912 120.500 -0.015 0.000 2.062 58 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 58 R C 2.480 178.763 176.300 -0.028 0.000 1.136 58 R CA 1.096 57.232 56.100 0.060 0.000 0.948 58 R CB -0.435 30.070 30.300 0.342 0.000 0.845 58 R HN 0.151 nan 8.270 nan 0.000 0.430 59 L N 0.304 121.578 121.223 0.084 0.000 2.127 59 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 59 L C 2.435 179.350 176.870 0.075 0.000 1.089 59 L CA 1.012 55.897 54.840 0.075 0.000 0.757 59 L CB -0.441 41.644 42.059 0.044 0.000 0.899 59 L HN 0.172 nan 8.230 nan 0.000 0.434 60 S N -0.205 115.530 115.700 0.059 0.000 2.356 60 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 60 S C 1.960 176.553 174.600 -0.011 0.000 1.032 60 S CA 1.297 59.562 58.200 0.108 0.000 1.005 60 S CB -0.077 63.138 63.200 0.025 0.000 0.867 60 S HN 0.359 nan 8.310 nan 0.000 0.449 61 K N 0.873 121.174 120.400 -0.166 0.000 2.288 61 K HA 0.094 4.413 4.320 -0.000 0.000 0.201 61 K C 2.285 178.633 176.600 -0.420 0.000 1.048 61 K CA 0.730 56.840 56.287 -0.294 0.000 0.956 61 K CB -0.139 32.119 32.500 -0.404 0.000 0.746 61 K HN 0.198 nan 8.250 nan 0.000 0.461 62 S N 1.199 116.662 115.700 -0.394 0.000 2.355 62 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 62 S C 2.137 176.733 174.600 -0.006 0.000 1.031 62 S CA 1.239 59.344 58.200 -0.160 0.000 0.993 62 S CB -0.153 63.196 63.200 0.249 0.000 0.859 62 S HN 0.420 nan 8.310 nan 0.000 0.453 63 A N 1.459 124.246 122.820 -0.054 0.000 1.851 63 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 63 A C 2.371 179.999 177.584 0.073 0.000 1.195 63 A CA 1.802 53.791 52.037 -0.081 0.000 0.622 63 A CB -1.160 17.665 19.000 -0.293 0.000 0.831 63 A HN 0.323 nan 8.150 nan 0.000 0.444 64 V N 0.022 119.931 119.914 -0.009 0.000 2.282 64 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 64 V C 3.072 179.036 176.094 -0.216 0.000 1.057 64 V CA 2.196 64.394 62.300 -0.169 0.000 1.032 64 V CB -1.427 30.303 31.823 -0.155 0.000 0.645 64 V HN 0.643 nan 8.190 nan 0.000 0.447 65 A N -0.373 122.362 122.820 -0.142 0.000 1.940 65 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 65 A C 2.206 179.713 177.584 -0.129 0.000 1.176 65 A CA 1.883 53.845 52.037 -0.126 0.000 0.631 65 A CB -0.612 18.361 19.000 -0.045 0.000 0.814 65 A HN 0.528 nan 8.150 nan 0.000 0.446 66 L N -1.236 119.941 121.223 -0.077 0.000 2.191 66 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 66 L C 2.730 179.556 176.870 -0.073 0.000 1.103 66 L CA 0.921 55.733 54.840 -0.047 0.000 0.769 66 L CB -0.296 41.784 42.059 0.035 0.000 0.908 66 L HN 0.292 nan 8.230 nan 0.000 0.438 67 R N -0.615 119.796 120.500 -0.148 0.000 2.146 67 R HA 0.161 4.500 4.340 -0.000 0.000 0.206 67 R C 1.992 178.116 176.300 -0.293 0.000 1.049 67 R CA 0.726 56.671 56.100 -0.258 0.000 1.029 67 R CB -0.121 29.879 30.300 -0.499 0.000 0.949 67 R HN 0.341 nan 8.270 nan 0.000 0.471 68 L N 0.749 121.771 121.223 -0.336 0.000 2.513 68 L HA 0.091 4.431 4.340 -0.000 0.000 0.222 68 L C 1.004 177.714 176.870 -0.266 0.000 1.096 68 L CA 0.391 55.044 54.840 -0.313 0.000 0.857 68 L CB 0.164 41.987 42.059 -0.393 0.000 1.026 68 L HN 0.146 nan 8.230 nan 0.000 0.469 69 T N -4.345 110.057 114.554 -0.255 0.000 2.940 69 T HA 0.619 4.969 4.350 -0.000 0.000 0.288 69 T C 0.403 174.945 174.700 -0.264 0.000 1.045 69 T CA -0.170 61.754 62.100 -0.293 0.000 1.018 69 T CB 2.451 71.168 68.868 -0.252 0.000 1.151 69 T HN -0.054 nan 8.240 nan 0.000 0.529 70 A N 0.538 123.179 122.820 -0.298 0.000 2.387 70 A HA 0.345 4.664 4.320 -0.000 0.000 0.234 70 A C 0.980 178.453 177.584 -0.185 0.000 1.253 70 A CA -0.560 51.334 52.037 -0.238 0.000 0.894 70 A CB -0.297 18.536 19.000 -0.279 0.000 0.963 70 A HN 0.753 nan 8.150 nan 0.000 0.508 71 R N 1.571 121.962 120.500 -0.181 0.000 2.594 71 R HA 0.252 4.591 4.340 -0.000 0.000 0.272 71 R C -2.388 173.835 176.300 -0.129 0.000 1.074 71 R CA -1.461 54.550 56.100 -0.148 0.000 1.105 71 R CB 0.089 30.300 30.300 -0.148 0.000 1.008 71 R HN 0.228 nan 8.270 nan 0.000 0.472 72 P HA -0.032 nan 4.420 nan 0.000 0.268 72 P C 0.808 178.031 177.300 -0.128 0.000 1.205 72 P CA 0.141 63.178 63.100 -0.104 0.000 0.771 72 P CB 0.581 32.229 31.700 -0.086 0.000 0.858 73 I N 1.846 122.340 120.570 -0.126 0.000 2.143 73 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 73 I C 2.337 178.307 176.117 -0.245 0.000 1.068 73 I CA 1.456 62.656 61.300 -0.167 0.000 1.326 73 I CB -0.627 37.314 38.000 -0.099 0.000 1.028 73 I HN 0.319 nan 8.210 nan 0.000 0.412 74 L N 1.066 122.190 121.223 -0.165 0.000 2.079 74 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 74 L C 1.782 178.540 176.870 -0.186 0.000 1.081 74 L CA 2.092 56.837 54.840 -0.158 0.000 0.752 74 L CB -0.754 41.252 42.059 -0.088 0.000 0.896 74 L HN 0.175 nan 8.230 nan 0.000 0.433 75 D N -0.332 119.970 120.400 -0.164 0.000 2.077 75 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 75 D C 2.260 178.449 176.300 -0.186 0.000 0.989 75 D CA 2.124 56.034 54.000 -0.149 0.000 0.831 75 D CB -0.279 40.443 40.800 -0.129 0.000 0.979 75 D HN 0.380 nan 8.370 nan 0.000 0.449 76 I N 0.981 121.423 120.570 -0.213 0.000 2.145 76 I HA -0.370 3.800 4.170 -0.000 0.000 0.244 76 I C 2.384 178.301 176.117 -0.333 0.000 1.075 76 I CA 1.453 62.641 61.300 -0.188 0.000 1.332 76 I CB -0.316 37.542 38.000 -0.236 0.000 1.033 76 I HN -0.006 nan 8.210 nan 0.000 0.410 77 A N 0.699 123.059 122.820 -0.766 0.000 1.883 77 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 77 A C 2.295 179.739 177.584 -0.233 0.000 1.186 77 A CA 1.585 53.025 52.037 -0.996 0.000 0.624 77 A CB -0.824 17.620 19.000 -0.925 0.000 0.822 77 A HN 0.395 nan 8.150 nan 0.000 0.444 78 L N -1.203 119.938 121.223 -0.137 0.000 1.988 78 L HA -0.231 4.109 4.340 -0.000 0.000 0.207 78 L C 2.894 179.753 176.870 -0.018 0.000 1.071 78 L CA 1.814 56.645 54.840 -0.015 0.000 0.744 78 L CB -0.875 41.155 42.059 -0.048 0.000 0.893 78 L HN 0.590 nan 8.230 nan 0.000 0.433 79 Q N 0.122 119.847 119.800 -0.125 0.000 2.242 79 Q HA -0.260 4.080 4.340 -0.000 0.000 0.211 79 Q C 1.098 176.885 176.000 -0.355 0.000 0.992 79 Q CA 1.967 57.607 55.803 -0.271 0.000 0.889 79 Q CB -0.136 28.350 28.738 -0.421 0.000 0.913 79 Q HN 0.533 nan 8.270 nan 0.000 0.422 80 Y N 0.512 120.854 120.300 0.069 0.000 2.676 80 Y HA 0.233 4.782 4.550 -0.000 0.000 0.331 80 Y C -0.213 175.896 175.900 0.348 0.000 1.128 80 Y CA -0.457 57.765 58.100 0.203 0.000 1.360 80 Y CB 0.407 39.007 38.460 0.235 0.000 1.176 80 Y HN -0.012 nan 8.280 nan 0.000 0.518 81 R N 0.094 120.738 120.500 0.240 0.000 3.079 81 R HA -0.209 4.131 4.340 -0.000 0.000 0.254 81 R C -1.714 174.650 176.300 0.107 0.000 0.900 81 R CA 0.516 56.698 56.100 0.137 0.000 0.641 81 R CB -2.443 27.880 30.300 0.040 0.000 1.307 81 R HN 0.304 nan 8.270 nan 0.000 0.477 82 F N -0.665 119.326 119.950 0.068 0.000 2.540 82 F HA 0.237 4.763 4.527 -0.000 0.000 0.317 82 F C 1.652 177.487 175.800 0.059 0.000 1.104 82 F CA -1.071 56.987 58.000 0.098 0.000 0.913 82 F CB 1.657 40.756 39.000 0.166 0.000 1.170 82 F HN -0.052 nan 8.300 nan 0.000 0.450 83 D N 0.488 120.998 120.400 0.183 0.000 2.120 83 D HA -0.110 4.530 4.640 -0.000 0.000 0.191 83 D C 0.877 177.253 176.300 0.127 0.000 0.994 83 D CA 2.120 56.190 54.000 0.117 0.000 0.838 83 D CB 0.029 40.880 40.800 0.084 0.000 0.976 83 D HN 0.458 nan 8.370 nan 0.000 0.447 84 S N -1.905 113.891 115.700 0.161 0.000 2.874 84 S HA 0.284 4.754 4.470 -0.000 0.000 0.318 84 S C 0.619 175.312 174.600 0.156 0.000 1.109 84 S CA -0.847 57.427 58.200 0.122 0.000 0.878 84 S CB 1.655 64.911 63.200 0.094 0.000 1.307 84 S HN 0.043 nan 8.310 nan 0.000 0.592 85 Q N -0.665 119.201 119.800 0.111 0.000 2.212 85 Q HA 0.001 4.341 4.340 -0.000 0.000 0.199 85 Q C 1.889 177.998 176.000 0.182 0.000 0.950 85 Q CA 0.668 56.549 55.803 0.130 0.000 0.863 85 Q CB -0.091 28.686 28.738 0.065 0.000 0.944 85 Q HN 0.573 nan 8.270 nan 0.000 0.465 86 Q N -0.331 119.550 119.800 0.135 0.000 2.079 86 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 86 Q C 2.014 178.109 176.000 0.159 0.000 0.974 86 Q CA 1.630 57.504 55.803 0.118 0.000 0.840 86 Q CB -0.307 28.482 28.738 0.084 0.000 0.898 86 Q HN 0.386 nan 8.270 nan 0.000 0.430 87 T N 1.390 116.068 114.554 0.207 0.000 2.580 87 T HA -0.198 4.152 4.350 -0.000 0.000 0.265 87 T C 1.522 176.446 174.700 0.374 0.000 1.063 87 T CA 1.627 63.891 62.100 0.273 0.000 1.170 87 T CB -0.669 68.395 68.868 0.327 0.000 0.863 87 T HN 0.275 nan 8.240 nan 0.000 0.418 88 F N 2.048 122.145 119.950 0.244 0.000 2.091 88 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 88 F C 2.504 178.335 175.800 0.051 0.000 1.103 88 F CA 1.798 59.796 58.000 -0.003 0.000 1.228 88 F CB -1.090 37.762 39.000 -0.248 0.000 0.984 88 F HN 0.099 nan 8.300 nan 0.000 0.477 89 T N 1.373 115.932 114.554 0.007 0.000 2.684 89 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 89 T C 2.030 176.717 174.700 -0.022 0.000 1.036 89 T CA 1.792 63.842 62.100 -0.084 0.000 1.148 89 T CB -0.301 68.576 68.868 0.016 0.000 0.863 89 T HN 0.287 nan 8.240 nan 0.000 0.436 90 R N 1.261 121.785 120.500 0.041 0.000 2.103 90 R HA -0.078 4.261 4.340 -0.000 0.000 0.234 90 R C 2.892 179.222 176.300 0.050 0.000 1.132 90 R CA 1.531 57.663 56.100 0.054 0.000 0.925 90 R CB -0.901 29.441 30.300 0.071 0.000 0.842 90 R HN 0.396 nan 8.270 nan 0.000 0.430 91 A N 1.294 124.156 122.820 0.069 0.000 1.873 91 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 91 A C 2.103 179.683 177.584 -0.007 0.000 1.193 91 A CA 1.630 53.706 52.037 0.065 0.000 0.629 91 A CB -0.912 18.213 19.000 0.208 0.000 0.826 91 A HN 0.379 nan 8.150 nan 0.000 0.447 92 F N 0.609 120.404 119.950 -0.259 0.000 2.091 92 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 92 F C 2.361 178.154 175.800 -0.011 0.000 1.103 92 F CA 2.360 60.214 58.000 -0.243 0.000 1.228 92 F CB -0.037 38.574 39.000 -0.648 0.000 0.984 92 F HN 0.141 nan 8.300 nan 0.000 0.477 93 K N -0.122 120.394 120.400 0.195 0.000 2.097 93 K HA -0.170 4.149 4.320 -0.000 0.000 0.206 93 K C 2.117 178.764 176.600 0.078 0.000 1.049 93 K CA 1.023 57.409 56.287 0.164 0.000 0.933 93 K CB -0.192 32.372 32.500 0.106 0.000 0.717 93 K HN 0.183 nan 8.250 nan 0.000 0.442 94 K N 1.156 121.570 120.400 0.023 0.000 2.001 94 K HA -0.246 4.074 4.320 -0.000 0.000 0.214 94 K C 2.170 178.725 176.600 -0.076 0.000 1.050 94 K CA 1.643 57.920 56.287 -0.017 0.000 0.934 94 K CB -0.276 32.207 32.500 -0.028 0.000 0.718 94 K HN 0.283 nan 8.250 nan 0.000 0.443 95 Q N -1.030 118.643 119.800 -0.210 0.000 2.137 95 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 95 Q C 1.503 177.166 176.000 -0.563 0.000 0.960 95 Q CA 1.185 56.692 55.803 -0.492 0.000 0.847 95 Q CB 0.189 28.442 28.738 -0.809 0.000 0.915 95 Q HN 0.234 nan 8.270 nan 0.000 0.448 96 F N -1.232 118.655 119.950 -0.104 0.000 2.720 96 F HA 0.410 4.937 4.527 -0.000 0.000 0.301 96 F C 0.991 176.902 175.800 0.184 0.000 1.103 96 F CA 0.225 58.287 58.000 0.103 0.000 1.291 96 F CB 0.619 39.493 39.000 -0.210 0.000 1.086 96 F HN 0.040 nan 8.300 nan 0.000 0.592 97 A N 0.761 123.727 122.820 0.245 0.000 2.860 97 A HA -0.267 4.053 4.320 -0.000 0.000 0.267 97 A C 0.319 177.972 177.584 0.116 0.000 1.421 97 A CA 1.344 53.447 52.037 0.111 0.000 0.831 97 A CB -2.177 16.796 19.000 -0.044 0.000 1.041 97 A HN 0.535 nan 8.150 nan 0.000 0.623 98 Q N -1.294 118.646 119.800 0.233 0.000 2.522 98 Q HA 0.553 4.893 4.340 -0.000 0.000 0.285 98 Q C -0.012 176.140 176.000 0.254 0.000 0.982 98 Q CA -0.088 55.849 55.803 0.223 0.000 0.805 98 Q CB 1.578 30.492 28.738 0.293 0.000 1.457 98 Q HN 1.062 nan 8.270 nan 0.000 0.394 99 T N -1.027 113.602 114.554 0.126 0.000 2.904 99 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 99 T C -1.718 172.883 174.700 -0.164 0.000 1.018 99 T CA -1.204 60.900 62.100 0.007 0.000 1.075 99 T CB 0.908 69.766 68.868 -0.016 0.000 0.986 99 T HN 0.423 nan 8.240 nan 0.000 0.523 100 P HA -0.182 nan 4.420 nan 0.000 0.215 100 P C 1.677 178.807 177.300 -0.285 0.000 1.157 100 P CA 1.786 64.357 63.100 -0.881 0.000 0.874 100 P CB -0.392 30.754 31.700 -0.923 0.000 0.790 101 A N 0.659 123.378 122.820 -0.167 0.000 1.869 101 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 101 A C 2.533 180.104 177.584 -0.021 0.000 1.203 101 A CA 2.171 54.164 52.037 -0.073 0.000 0.638 101 A CB -1.740 17.230 19.000 -0.051 0.000 0.831 101 A HN 0.155 nan 8.150 nan 0.000 0.450 102 L N -2.541 118.685 121.223 0.004 0.000 2.131 102 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 102 L C 2.580 179.499 176.870 0.082 0.000 1.092 102 L CA 1.609 56.472 54.840 0.037 0.000 0.759 102 L CB -0.632 41.455 42.059 0.045 0.000 0.903 102 L HN 0.589 nan 8.230 nan 0.000 0.435 103 Y N 0.961 121.244 120.300 -0.028 0.000 2.128 103 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 103 Y C 2.945 178.861 175.900 0.027 0.000 1.154 103 Y CA 1.884 60.003 58.100 0.031 0.000 1.149 103 Y CB -0.150 38.321 38.460 0.018 0.000 0.976 103 Y HN 0.013 nan 8.280 nan 0.000 0.505 104 R N 0.144 120.719 120.500 0.124 0.000 2.062 104 R HA -0.182 4.158 4.340 -0.000 0.000 0.231 104 R C 2.588 178.878 176.300 -0.016 0.000 1.136 104 R CA 1.666 57.783 56.100 0.029 0.000 0.948 104 R CB -0.441 29.858 30.300 -0.001 0.000 0.845 104 R HN 0.271 nan 8.270 nan 0.000 0.430 105 R N 0.828 121.325 120.500 -0.006 0.000 2.103 105 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 105 R C 0.595 176.889 176.300 -0.011 0.000 1.142 105 R CA 1.263 57.358 56.100 -0.008 0.000 0.960 105 R CB -0.480 29.818 30.300 -0.003 0.000 0.858 105 R HN 0.194 nan 8.270 nan 0.000 0.439 106 S N 0.249 115.938 115.700 -0.017 0.000 2.643 106 S HA -0.036 4.433 4.470 -0.000 0.000 0.310 106 S C -1.711 172.884 174.600 -0.008 0.000 1.253 106 S CA -0.928 57.260 58.200 -0.020 0.000 1.047 106 S CB 0.961 64.133 63.200 -0.047 0.000 0.767 106 S HN 0.124 nan 8.310 nan 0.000 0.498 107 P HA 0.042 nan 4.420 nan 0.000 0.215 107 P C -0.127 177.198 177.300 0.040 0.000 1.157 107 P CA 0.972 64.082 63.100 0.017 0.000 0.859 107 P CB 0.141 31.848 31.700 0.011 0.000 0.786 108 E N -1.843 118.384 120.200 0.044 0.000 2.250 108 E HA 0.395 4.745 4.350 -0.000 0.000 0.265 108 E C -1.089 175.595 176.600 0.140 0.000 1.033 108 E CA -0.767 55.684 56.400 0.084 0.000 0.888 108 E CB 1.115 30.844 29.700 0.048 0.000 1.151 108 E HN -0.003 nan 8.360 nan 0.000 0.412 109 W N 1.070 122.346 121.300 -0.040 0.000 3.138 109 W HA 0.377 5.036 4.660 -0.000 0.000 0.331 109 W C -1.260 175.272 176.519 0.022 0.000 1.166 109 W CA -0.337 56.970 57.345 -0.064 0.000 1.212 109 W CB 1.601 31.026 29.460 -0.058 0.000 1.399 109 W HN 0.555 nan 8.180 nan 0.000 0.514 110 S N 2.605 117.787 115.700 -0.863 0.000 2.627 110 S HA 0.773 5.243 4.470 -0.000 0.000 0.283 110 S C -0.519 173.465 174.600 -1.027 0.000 1.127 110 S CA -0.440 57.325 58.200 -0.726 0.000 0.863 110 S CB 1.614 64.659 63.200 -0.259 0.000 1.121 110 S HN 1.212 nan 8.310 nan 0.000 0.479 111 A N 1.054 123.512 122.820 -0.604 0.000 2.929 111 A HA 0.396 4.716 4.320 -0.000 0.000 0.279 111 A C 0.810 178.334 177.584 -0.099 0.000 1.418 111 A CA -0.577 51.246 52.037 -0.357 0.000 1.035 111 A CB -1.440 17.449 19.000 -0.186 0.000 1.047 111 A HN 0.921 nan 8.150 nan 0.000 0.609 112 F N 0.986 120.857 119.950 -0.132 0.000 2.027 112 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 112 F C 1.908 177.675 175.800 -0.055 0.000 1.129 112 F CA 2.560 60.532 58.000 -0.047 0.000 1.195 112 F CB -0.432 38.577 39.000 0.016 0.000 0.960 112 F HN 0.289 nan 8.300 nan 0.000 0.485 113 G N -0.574 108.065 108.800 -0.269 0.000 3.337 113 G HA2 0.234 4.194 3.960 -0.000 0.000 0.246 113 G HA3 0.234 4.194 3.960 -0.000 0.000 0.246 113 G C -0.074 174.539 174.900 -0.480 0.000 1.131 113 G CA -0.210 44.450 45.100 -0.734 0.000 0.773 113 G HN 0.178 nan 8.290 nan 0.000 0.544 114 I N 1.145 121.683 120.570 -0.055 0.000 2.587 114 I HA 0.210 4.379 4.170 -0.000 0.000 0.284 114 I C 0.544 176.613 176.117 -0.080 0.000 1.134 114 I CA -0.352 60.978 61.300 0.050 0.000 1.410 114 I CB 1.042 39.153 38.000 0.186 0.000 1.392 114 I HN -0.101 nan 8.210 nan 0.000 0.545 115 R N 8.792 129.233 120.500 -0.097 0.000 2.280 115 R HA 0.469 4.808 4.340 -0.000 0.000 0.326 115 R C -2.634 173.629 176.300 -0.062 0.000 1.080 115 R CA -2.207 53.835 56.100 -0.097 0.000 1.002 115 R CB 0.276 30.502 30.300 -0.124 0.000 1.136 115 R HN 0.249 nan 8.270 nan 0.000 0.509 116 P HA 0.100 nan 4.420 nan 0.000 0.269 116 P C -2.542 174.738 177.300 -0.034 0.000 1.209 116 P CA -1.024 62.049 63.100 -0.045 0.000 0.776 116 P CB 0.200 31.868 31.700 -0.053 0.000 0.876 117 P HA 0.028 nan 4.420 nan 0.000 0.267 117 P C -0.170 177.129 177.300 -0.002 0.000 1.205 117 P CA 0.294 63.417 63.100 0.039 0.000 0.765 117 P CB 0.491 32.184 31.700 -0.010 0.000 0.828 118 L N 4.183 125.452 121.223 0.076 0.000 2.506 118 L HA 0.064 4.404 4.340 -0.000 0.000 0.281 118 L C 1.403 178.213 176.870 -0.101 0.000 1.228 118 L CA 0.363 55.145 54.840 -0.097 0.000 0.850 118 L CB -0.039 41.858 42.059 -0.269 0.000 1.110 118 L HN 0.253 nan 8.230 nan 0.000 0.496 119 R N 4.415 124.853 120.500 -0.103 0.000 2.352 119 R HA 0.302 4.642 4.340 -0.000 0.000 0.304 119 R C 0.434 176.723 176.300 -0.017 0.000 1.104 119 R CA -0.336 55.732 56.100 -0.053 0.000 0.991 119 R CB 0.913 31.196 30.300 -0.029 0.000 1.140 119 R HN 0.685 nan 8.270 nan 0.000 0.540 120 L N 0.574 121.784 121.223 -0.023 0.000 2.022 120 L HA 0.026 4.366 4.340 -0.000 0.000 0.204 120 L C 2.025 178.905 176.870 0.016 0.000 1.076 120 L CA 1.637 56.463 54.840 -0.023 0.000 0.749 120 L CB -0.505 41.529 42.059 -0.042 0.000 0.903 120 L HN 0.636 nan 8.230 nan 0.000 0.439 121 G N 0.130 108.953 108.800 0.038 0.000 2.611 121 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.147 121 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.147 121 G C -0.486 174.459 174.900 0.075 0.000 1.798 121 G CA 0.058 45.189 45.100 0.052 0.000 0.973 121 G HN 0.366 nan 8.290 nan 0.000 0.416 122 E N -0.642 119.614 120.200 0.094 0.000 2.207 122 E HA 0.411 4.760 4.350 -0.000 0.000 0.250 122 E C -1.371 175.325 176.600 0.160 0.000 0.890 122 E CA -0.612 55.850 56.400 0.103 0.000 0.749 122 E CB 1.544 31.281 29.700 0.061 0.000 1.193 122 E HN 0.243 nan 8.360 nan 0.000 0.423 123 F N 2.517 122.489 119.950 0.036 0.000 2.404 123 F HA 0.326 4.853 4.527 -0.000 0.000 0.358 123 F C -0.182 175.651 175.800 0.056 0.000 1.120 123 F CA -0.706 57.322 58.000 0.047 0.000 1.144 123 F CB 0.946 39.971 39.000 0.043 0.000 1.133 123 F HN 0.210 nan 8.300 nan 0.000 0.495 124 T N 8.398 122.643 114.554 -0.515 0.000 3.162 124 T HA 0.176 4.526 4.350 -0.000 0.000 0.316 124 T C 0.445 174.637 174.700 -0.846 0.000 1.182 124 T CA -0.350 61.461 62.100 -0.482 0.000 1.015 124 T CB -0.284 68.470 68.868 -0.190 0.000 1.089 124 T HN 0.692 nan 8.240 nan 0.000 0.646 125 M N 4.251 123.266 119.600 -0.976 0.000 2.251 125 M HA 0.151 4.631 4.480 -0.000 0.000 0.343 125 M C -1.964 174.258 176.300 -0.130 0.000 1.245 125 M CA -1.232 53.679 55.300 -0.648 0.000 1.061 125 M CB 0.415 32.920 32.600 -0.159 0.000 1.723 125 M HN 0.215 nan 8.290 nan 0.000 0.449 126 P HA -0.045 nan 4.420 nan 0.000 0.267 126 P C -1.160 176.343 177.300 0.338 0.000 1.201 126 P CA 0.046 63.319 63.100 0.289 0.000 0.775 126 P CB 0.348 32.319 31.700 0.452 0.000 0.854 127 E N 2.689 123.061 120.200 0.287 0.000 2.360 127 E HA 0.048 4.397 4.350 -0.000 0.000 0.269 127 E C -0.215 176.501 176.600 0.193 0.000 1.022 127 E CA -0.304 56.213 56.400 0.195 0.000 0.887 127 E CB 0.314 30.061 29.700 0.079 0.000 0.990 127 E HN 0.566 nan 8.360 nan 0.000 0.426 128 H N 1.984 120.972 119.070 -0.138 0.000 2.949 128 H HA 0.725 5.281 4.556 -0.000 0.000 0.356 128 H C -1.355 173.744 175.328 -0.381 0.000 1.212 128 H CA -1.276 54.486 56.048 -0.478 0.000 1.136 128 H CB 1.644 30.942 29.762 -0.773 0.000 1.869 128 H HN 0.369 nan 8.280 nan 0.000 0.556 129 K N 0.819 120.881 120.400 -0.563 0.000 2.583 129 K HA 0.379 4.699 4.320 -0.000 0.000 0.260 129 K C -2.161 174.176 176.600 -0.438 0.000 0.931 129 K CA -0.348 55.694 56.287 -0.408 0.000 0.849 129 K CB 1.505 33.871 32.500 -0.225 0.000 1.347 129 K HN 0.383 nan 8.250 nan 0.000 0.425 130 F N 3.564 123.479 119.950 -0.058 0.000 2.404 130 F HA 0.512 5.039 4.527 -0.000 0.000 0.345 130 F C 0.498 176.306 175.800 0.013 0.000 1.110 130 F CA -0.347 57.652 58.000 -0.002 0.000 1.130 130 F CB 1.297 40.306 39.000 0.016 0.000 1.129 130 F HN 0.241 nan 8.300 nan 0.000 0.500 131 V N -0.350 119.673 119.914 0.182 0.000 3.141 131 V HA 0.835 4.954 4.120 -0.000 0.000 0.312 131 V C -0.755 175.455 176.094 0.193 0.000 1.157 131 V CA -0.732 61.653 62.300 0.141 0.000 1.041 131 V CB 1.775 33.643 31.823 0.074 0.000 1.071 131 V HN 0.701 nan 8.190 nan 0.000 0.441 132 T N 2.426 117.071 114.554 0.152 0.000 2.841 132 T HA 0.711 5.061 4.350 -0.000 0.000 0.285 132 T C -0.920 173.869 174.700 0.147 0.000 0.991 132 T CA -0.440 61.758 62.100 0.163 0.000 0.966 132 T CB 0.639 69.570 68.868 0.106 0.000 0.962 132 T HN 0.766 nan 8.240 nan 0.000 0.438 133 L N 3.679 125.023 121.223 0.201 0.000 2.322 133 L HA 0.663 5.003 4.340 -0.000 0.000 0.269 133 L C 0.323 177.261 176.870 0.113 0.000 1.012 133 L CA -1.141 53.780 54.840 0.135 0.000 0.815 133 L CB 1.848 43.975 42.059 0.113 0.000 1.295 133 L HN 0.631 nan 8.230 nan 0.000 0.438 134 E N 0.212 120.453 120.200 0.068 0.000 2.214 134 E HA 0.226 4.576 4.350 -0.000 0.000 0.274 134 E C -1.333 175.288 176.600 0.035 0.000 0.977 134 E CA -1.016 55.414 56.400 0.049 0.000 0.827 134 E CB 1.465 31.185 29.700 0.034 0.000 1.130 134 E HN 0.393 nan 8.360 nan 0.000 0.394 135 D N 1.534 121.951 120.400 0.028 0.000 2.506 135 D HA 0.063 4.702 4.640 -0.000 0.000 0.234 135 D C -0.737 175.556 176.300 -0.012 0.000 1.143 135 D CA 0.919 54.926 54.000 0.010 0.000 0.871 135 D CB 0.639 41.444 40.800 0.008 0.000 1.190 135 D HN 0.185 nan 8.370 nan 0.000 0.459 136 T N 3.339 117.869 114.554 -0.041 0.000 2.952 136 T HA 0.425 4.775 4.350 -0.000 0.000 0.305 136 T C -2.635 172.013 174.700 -0.087 0.000 1.064 136 T CA -1.224 60.836 62.100 -0.066 0.000 1.008 136 T CB 2.475 71.281 68.868 -0.103 0.000 1.078 136 T HN 0.193 nan 8.240 nan 0.000 0.459 137 P HA 0.599 nan 4.420 nan 0.000 0.284 137 P C -1.213 176.034 177.300 -0.088 0.000 1.253 137 P CA -0.540 62.525 63.100 -0.057 0.000 0.800 137 P CB 1.071 32.757 31.700 -0.024 0.000 0.961 138 L N 2.895 124.062 121.223 -0.094 0.000 2.424 138 L HA 0.532 4.872 4.340 -0.000 0.000 0.258 138 L C -0.312 176.523 176.870 -0.058 0.000 0.995 138 L CA -1.144 53.626 54.840 -0.117 0.000 0.821 138 L CB 2.587 44.502 42.059 -0.240 0.000 1.383 138 L HN 0.296 nan 8.230 nan 0.000 0.410 139 I N 1.261 121.811 120.570 -0.034 0.000 2.354 139 I HA 0.832 5.002 4.170 -0.000 0.000 0.292 139 I C -0.055 176.039 176.117 -0.038 0.000 0.989 139 I CA 0.243 61.540 61.300 -0.005 0.000 1.188 139 I CB 1.079 39.113 38.000 0.058 0.000 1.342 139 I HN 0.745 nan 8.210 nan 0.000 0.457 140 G N 6.269 114.995 108.800 -0.122 0.000 2.634 140 G HA2 0.587 4.547 3.960 -0.000 0.000 0.309 140 G HA3 0.587 4.547 3.960 -0.000 0.000 0.309 140 G C -2.039 172.703 174.900 -0.264 0.000 1.299 140 G CA -0.338 44.646 45.100 -0.194 0.000 0.798 140 G HN 0.444 nan 8.290 nan 0.000 0.490 141 V N -0.394 119.381 119.914 -0.231 0.000 2.925 141 V HA 0.858 4.977 4.120 -0.000 0.000 0.311 141 V C -0.346 175.723 176.094 -0.042 0.000 1.104 141 V CA -0.153 62.086 62.300 -0.101 0.000 0.954 141 V CB 2.175 34.093 31.823 0.158 0.000 1.022 141 V HN 1.215 nan 8.190 nan 0.000 0.427 142 T N 3.381 117.994 114.554 0.098 0.000 2.916 142 T HA 0.730 5.080 4.350 -0.000 0.000 0.305 142 T C -1.496 173.361 174.700 0.261 0.000 1.119 142 T CA -0.497 61.715 62.100 0.186 0.000 1.008 142 T CB 1.996 71.002 68.868 0.230 0.000 1.129 142 T HN 0.906 nan 8.240 nan 0.000 0.480 143 Q N 1.277 121.257 119.800 0.300 0.000 2.462 143 Q HA 0.654 4.993 4.340 -0.000 0.000 0.285 143 Q C -1.208 174.971 176.000 0.299 0.000 1.035 143 Q CA -1.129 54.846 55.803 0.287 0.000 0.799 143 Q CB 1.765 30.627 28.738 0.207 0.000 1.452 143 Q HN 0.513 nan 8.270 nan 0.000 0.404 144 S N 1.431 117.216 115.700 0.141 0.000 2.439 144 S HA 0.419 4.889 4.470 -0.000 0.000 0.282 144 S C -0.960 173.693 174.600 0.090 0.000 1.170 144 S CA -0.440 57.680 58.200 -0.133 0.000 1.054 144 S CB -0.379 62.630 63.200 -0.320 0.000 0.956 144 S HN 0.521 nan 8.310 nan 0.000 0.490 145 Y N 2.033 122.291 120.300 -0.071 0.000 2.631 145 Y HA 0.837 5.387 4.550 -0.000 0.000 0.328 145 Y C -0.144 175.720 175.900 -0.061 0.000 1.118 145 Y CA -1.214 56.907 58.100 0.033 0.000 1.206 145 Y CB 1.257 39.811 38.460 0.157 0.000 1.337 145 Y HN 0.465 nan 8.280 nan 0.000 0.515 146 S N 1.052 116.733 115.700 -0.031 0.000 2.616 146 S HA 0.645 5.115 4.470 -0.000 0.000 0.276 146 S C -1.079 173.314 174.600 -0.345 0.000 1.159 146 S CA -0.226 57.809 58.200 -0.276 0.000 1.000 146 S CB -0.052 63.053 63.200 -0.160 0.000 1.117 146 S HN 1.471 nan 8.310 nan 0.000 0.464 147 C N 2.110 121.103 119.300 -0.512 0.000 3.276 147 C HA 0.948 5.407 4.460 -0.000 0.000 0.370 147 C C 0.054 174.811 174.990 -0.390 0.000 1.624 147 C CA -0.247 58.416 59.018 -0.592 0.000 1.179 147 C CB 0.743 27.695 27.740 -1.313 0.000 1.909 147 C HN 1.045 nan 8.230 nan 0.000 0.434 148 S N 0.354 115.867 115.700 -0.312 0.000 2.646 148 S HA 0.519 4.988 4.470 -0.000 0.000 0.276 148 S C 0.674 175.176 174.600 -0.165 0.000 1.222 148 S CA -0.213 57.868 58.200 -0.197 0.000 1.014 148 S CB 1.147 64.256 63.200 -0.151 0.000 0.991 148 S HN 1.459 nan 8.310 nan 0.000 0.533 149 L N 1.449 122.612 121.223 -0.100 0.000 2.034 149 L HA -0.188 4.151 4.340 -0.000 0.000 0.217 149 L C 2.478 179.313 176.870 -0.058 0.000 1.077 149 L CA 2.173 56.971 54.840 -0.071 0.000 0.769 149 L CB -1.029 41.032 42.059 0.003 0.000 0.890 149 L HN 0.898 nan 8.230 nan 0.000 0.435 150 E N -1.070 119.099 120.200 -0.051 0.000 2.418 150 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 150 E C 1.742 178.316 176.600 -0.042 0.000 1.026 150 E CA 0.841 57.214 56.400 -0.045 0.000 0.862 150 E CB -0.373 29.293 29.700 -0.056 0.000 0.799 150 E HN 0.711 nan 8.360 nan 0.000 0.518 151 Q N 0.025 119.783 119.800 -0.070 0.000 2.319 151 Q HA 0.236 4.575 4.340 -0.000 0.000 0.209 151 Q C 2.128 178.118 176.000 -0.017 0.000 0.884 151 Q CA -0.210 55.569 55.803 -0.040 0.000 0.938 151 Q CB 0.221 28.890 28.738 -0.115 0.000 1.098 151 Q HN 0.221 nan 8.270 nan 0.000 0.517 152 I N 0.618 121.159 120.570 -0.048 0.000 2.068 152 I HA -0.396 3.774 4.170 -0.000 0.000 0.238 152 I C 2.563 178.706 176.117 0.044 0.000 1.046 152 I CA 1.658 62.971 61.300 0.020 0.000 1.306 152 I CB -0.598 37.410 38.000 0.014 0.000 1.023 152 I HN 0.191 nan 8.210 nan 0.000 0.399 153 S N 0.480 116.204 115.700 0.040 0.000 2.374 153 S HA -0.272 4.198 4.470 -0.000 0.000 0.227 153 S C 1.791 176.429 174.600 0.063 0.000 1.037 153 S CA 2.152 60.382 58.200 0.051 0.000 1.024 153 S CB -0.453 62.779 63.200 0.052 0.000 0.861 153 S HN 0.388 nan 8.310 nan 0.000 0.456 154 D N 0.019 120.468 120.400 0.081 0.000 2.084 154 D HA -0.047 4.593 4.640 -0.000 0.000 0.196 154 D C 1.708 178.087 176.300 0.131 0.000 0.985 154 D CA 1.118 55.166 54.000 0.081 0.000 0.826 154 D CB -0.544 40.309 40.800 0.087 0.000 0.978 154 D HN 0.439 nan 8.370 nan 0.000 0.456 155 F N 1.635 121.538 119.950 -0.078 0.000 2.095 155 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 155 F C 2.614 178.243 175.800 -0.286 0.000 1.104 155 F CA 1.149 59.071 58.000 -0.129 0.000 1.232 155 F CB -0.330 38.627 39.000 -0.073 0.000 0.987 155 F HN -0.147 nan 8.300 nan 0.000 0.475 156 R N -1.158 119.207 120.500 -0.224 0.000 2.070 156 R HA -0.219 4.121 4.340 -0.000 0.000 0.233 156 R C 2.350 178.509 176.300 -0.236 0.000 1.137 156 R CA 1.577 57.321 56.100 -0.593 0.000 0.945 156 R CB -0.965 28.885 30.300 -0.750 0.000 0.845 156 R HN 0.325 nan 8.270 nan 0.000 0.430 157 H N 0.880 119.845 119.070 -0.176 0.000 2.321 157 H HA -0.189 4.367 4.556 -0.000 0.000 0.295 157 H C 1.853 177.156 175.328 -0.041 0.000 1.102 157 H CA 2.102 58.082 56.048 -0.113 0.000 1.266 157 H CB 0.163 29.872 29.762 -0.089 0.000 1.363 157 H HN 0.117 nan 8.280 nan 0.000 0.492 158 E N 0.288 120.572 120.200 0.141 0.000 2.110 158 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 158 E C 2.703 179.369 176.600 0.111 0.000 0.988 158 E CA 1.223 57.691 56.400 0.114 0.000 0.804 158 E CB -0.236 29.442 29.700 -0.037 0.000 0.745 158 E HN 0.532 nan 8.360 nan 0.000 0.458 159 M N -0.501 119.116 119.600 0.028 0.000 2.117 159 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 159 M C 2.330 178.724 176.300 0.156 0.000 1.065 159 M CA 1.513 56.863 55.300 0.083 0.000 1.114 159 M CB -0.245 32.384 32.600 0.048 0.000 1.361 159 M HN 0.009 nan 8.290 nan 0.000 0.408 160 R N -0.796 119.762 120.500 0.097 0.000 2.081 160 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 160 R C 2.190 178.608 176.300 0.196 0.000 1.131 160 R CA 1.661 57.810 56.100 0.081 0.000 0.960 160 R CB -0.594 29.614 30.300 -0.153 0.000 0.856 160 R HN 0.324 nan 8.270 nan 0.000 0.436 161 Y N 2.011 122.334 120.300 0.039 0.000 2.081 161 Y HA -0.333 4.217 4.550 -0.000 0.000 0.280 161 Y C 2.426 178.490 175.900 0.272 0.000 1.163 161 Y CA 1.694 59.897 58.100 0.171 0.000 1.135 161 Y CB -0.136 38.372 38.460 0.079 0.000 0.970 161 Y HN 0.008 nan 8.280 nan 0.000 0.498 162 Q N -0.276 119.656 119.800 0.220 0.000 1.985 162 Q HA -0.261 4.079 4.340 -0.000 0.000 0.207 162 Q C 2.296 178.361 176.000 0.108 0.000 0.996 162 Q CA 2.151 58.025 55.803 0.119 0.000 0.851 162 Q CB -1.480 27.355 28.738 0.161 0.000 0.921 162 Q HN 0.604 nan 8.270 nan 0.000 0.418 163 F N 0.648 120.643 119.950 0.075 0.000 2.045 163 F HA -0.302 4.224 4.527 -0.000 0.000 0.297 163 F C 2.314 178.202 175.800 0.147 0.000 1.114 163 F CA 2.056 60.111 58.000 0.093 0.000 1.207 163 F CB -0.473 38.583 39.000 0.093 0.000 0.964 163 F HN 0.291 nan 8.300 nan 0.000 0.486 164 W N 0.434 121.825 121.300 0.152 0.000 2.329 164 W HA -0.307 4.353 4.660 -0.000 0.000 0.324 164 W C 2.587 179.012 176.519 -0.157 0.000 1.222 164 W CA 2.260 59.621 57.345 0.027 0.000 1.270 164 W CB -0.987 28.463 29.460 -0.016 0.000 1.167 164 W HN 0.160 nan 8.180 nan 0.000 0.467 165 H N 0.238 119.154 119.070 -0.256 0.000 2.387 165 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 165 H C 1.961 177.072 175.328 -0.362 0.000 1.090 165 H CA 2.207 58.000 56.048 -0.425 0.000 1.332 165 H CB -0.521 28.902 29.762 -0.565 0.000 1.386 165 H HN 0.070 nan 8.280 nan 0.000 0.516 166 D N -0.255 120.025 120.400 -0.200 0.000 2.117 166 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 166 D C 1.995 178.103 176.300 -0.321 0.000 0.987 166 D CA 0.852 54.724 54.000 -0.214 0.000 0.829 166 D CB -0.335 40.362 40.800 -0.172 0.000 0.961 166 D HN 0.303 nan 8.370 nan 0.000 0.460 167 F N 1.723 121.350 119.950 -0.538 0.000 2.102 167 F HA -0.137 4.389 4.527 -0.000 0.000 0.298 167 F C 2.205 177.669 175.800 -0.560 0.000 1.105 167 F CA 1.104 58.739 58.000 -0.608 0.000 1.239 167 F CB -0.499 38.041 39.000 -0.766 0.000 0.991 167 F HN -0.138 nan 8.300 nan 0.000 0.474 168 L N 0.436 121.087 121.223 -0.954 0.000 2.043 168 L HA -0.210 4.129 4.340 -0.000 0.000 0.212 168 L C 2.826 179.303 176.870 -0.655 0.000 1.075 168 L CA 1.392 55.669 54.840 -0.940 0.000 0.752 168 L CB -1.846 39.725 42.059 -0.813 0.000 0.891 168 L HN 0.427 nan 8.230 nan 0.000 0.432 169 G N 0.120 108.633 108.800 -0.478 0.000 2.606 169 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.223 169 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.223 169 G C 1.295 176.006 174.900 -0.315 0.000 1.106 169 G CA 1.339 46.245 45.100 -0.323 0.000 0.745 169 G HN 0.425 nan 8.290 nan 0.000 0.597 170 N N 0.137 118.586 118.700 -0.418 0.000 2.184 170 N HA 0.237 4.977 4.740 -0.000 0.000 0.206 170 N C 0.492 175.795 175.510 -0.345 0.000 1.151 170 N CA 0.341 53.198 53.050 -0.322 0.000 0.878 170 N CB 0.804 39.132 38.487 -0.265 0.000 1.014 170 N HN 0.297 nan 8.380 nan 0.000 0.512 171 A N 2.491 124.986 122.820 -0.541 0.000 2.302 171 A HA 0.353 4.673 4.320 -0.000 0.000 0.295 171 A C -0.984 176.499 177.584 -0.168 0.000 1.235 171 A CA -0.993 50.790 52.037 -0.422 0.000 0.876 171 A CB 0.589 19.035 19.000 -0.924 0.000 1.133 171 A HN -0.016 nan 8.150 nan 0.000 0.533 172 P HA 0.002 nan 4.420 nan 0.000 0.229 172 P C 0.390 177.714 177.300 0.041 0.000 1.160 172 P CA 1.206 64.301 63.100 -0.008 0.000 0.777 172 P CB 0.063 31.759 31.700 -0.005 0.000 0.814 173 T N -2.622 112.019 114.554 0.144 0.000 2.903 173 T HA 0.610 4.960 4.350 -0.000 0.000 0.299 173 T C -0.411 174.437 174.700 0.248 0.000 1.093 173 T CA -0.874 61.330 62.100 0.174 0.000 1.002 173 T CB 1.582 70.556 68.868 0.176 0.000 1.127 173 T HN -0.156 nan 8.240 nan 0.000 0.488 174 I N 2.457 123.147 120.570 0.200 0.000 2.315 174 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 174 I C -2.227 174.073 176.117 0.306 0.000 1.006 174 I CA -2.388 59.050 61.300 0.230 0.000 1.265 174 I CB 1.193 39.312 38.000 0.197 0.000 1.387 174 I HN 0.440 nan 8.210 nan 0.000 0.475 175 P HA 0.049 nan 4.420 nan 0.000 0.265 175 P C -1.893 175.554 177.300 0.244 0.000 1.193 175 P CA -0.816 62.461 63.100 0.295 0.000 0.765 175 P CB 0.144 31.953 31.700 0.183 0.000 0.823 176 P HA 0.014 nan 4.420 nan 0.000 0.241 176 P C -0.379 176.906 177.300 -0.024 0.000 1.191 176 P CA 0.792 63.964 63.100 0.120 0.000 0.771 176 P CB 0.637 32.418 31.700 0.135 0.000 0.929 177 V N 0.784 120.622 119.914 -0.127 0.000 2.851 177 V HA 0.319 4.438 4.120 -0.000 0.000 0.307 177 V C -0.580 175.263 176.094 -0.418 0.000 1.129 177 V CA -0.771 61.255 62.300 -0.456 0.000 0.932 177 V CB 3.064 34.575 31.823 -0.520 0.000 1.024 177 V HN -0.053 nan 8.190 nan 0.000 0.426 178 L N 4.164 125.045 121.223 -0.570 0.000 2.341 178 L HA 0.659 4.998 4.340 -0.000 0.000 0.278 178 L C -1.545 175.075 176.870 -0.417 0.000 1.005 178 L CA -0.517 54.082 54.840 -0.402 0.000 0.818 178 L CB 1.888 43.638 42.059 -0.515 0.000 1.259 178 L HN 0.650 nan 8.230 nan 0.000 0.418 179 Y N 1.695 121.869 120.300 -0.211 0.000 2.387 179 Y HA 0.600 5.150 4.550 -0.000 0.000 0.336 179 Y C 0.742 176.514 175.900 -0.214 0.000 1.067 179 Y CA -0.538 57.450 58.100 -0.187 0.000 1.114 179 Y CB 2.153 40.492 38.460 -0.203 0.000 1.208 179 Y HN 0.557 nan 8.280 nan 0.000 0.458 180 G N 4.040 112.835 108.800 -0.009 0.000 2.730 180 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 180 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 180 G C -1.591 173.138 174.900 -0.286 0.000 1.456 180 G CA -0.690 44.241 45.100 -0.281 0.000 0.996 180 G HN 0.518 nan 8.290 nan 0.000 0.528 181 L N 2.140 123.079 121.223 -0.474 0.000 2.305 181 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 181 L C -0.434 176.384 176.870 -0.088 0.000 1.013 181 L CA -1.116 53.620 54.840 -0.174 0.000 0.819 181 L CB 1.844 43.837 42.059 -0.110 0.000 1.227 181 L HN 0.350 nan 8.230 nan 0.000 0.417 182 N N 2.538 121.329 118.700 0.151 0.000 2.438 182 N HA 0.400 5.140 4.740 -0.000 0.000 0.282 182 N C -1.189 174.458 175.510 0.228 0.000 1.037 182 N CA -0.188 53.050 53.050 0.314 0.000 0.942 182 N CB 1.283 39.999 38.487 0.381 0.000 1.136 182 N HN 0.594 nan 8.380 nan 0.000 0.481 183 E N 0.257 120.614 120.200 0.261 0.000 2.331 183 E HA 0.355 4.704 4.350 -0.000 0.000 0.275 183 E C -1.019 175.737 176.600 0.260 0.000 0.895 183 E CA -0.917 55.603 56.400 0.201 0.000 0.753 183 E CB 1.644 31.421 29.700 0.128 0.000 1.216 183 E HN 0.630 nan 8.360 nan 0.000 0.434 184 T N -0.166 114.488 114.554 0.168 0.000 2.925 184 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 184 T C -0.285 174.514 174.700 0.165 0.000 1.021 184 T CA -0.963 61.233 62.100 0.160 0.000 1.042 184 T CB 1.673 70.572 68.868 0.051 0.000 1.037 184 T HN 0.434 nan 8.240 nan 0.000 0.481 185 R N 2.267 122.896 120.500 0.215 0.000 2.518 185 R HA 0.418 4.757 4.340 -0.000 0.000 0.296 185 R C -3.133 173.236 176.300 0.115 0.000 1.080 185 R CA -1.926 54.277 56.100 0.171 0.000 0.922 185 R CB 1.568 32.030 30.300 0.270 0.000 1.184 185 R HN 0.454 nan 8.270 nan 0.000 0.445 186 P HA -0.042 nan 4.420 nan 0.000 0.265 186 P C -0.360 176.961 177.300 0.035 0.000 1.193 186 P CA 0.184 63.303 63.100 0.031 0.000 0.765 186 P CB 1.165 32.875 31.700 0.017 0.000 0.823 187 S N 2.187 117.900 115.700 0.021 0.000 2.606 187 S HA 0.028 4.497 4.470 -0.000 0.000 0.257 187 S C 0.949 175.557 174.600 0.014 0.000 1.327 187 S CA -0.073 58.138 58.200 0.019 0.000 0.984 187 S CB 0.216 63.417 63.200 0.001 0.000 0.941 187 S HN 0.331 nan 8.310 nan 0.000 0.576 188 Q N 0.329 120.137 119.800 0.014 0.000 2.317 188 Q HA 0.183 4.523 4.340 -0.000 0.000 0.220 188 Q C 0.584 176.586 176.000 0.004 0.000 0.873 188 Q CA 0.297 56.106 55.803 0.010 0.000 0.936 188 Q CB 0.114 28.860 28.738 0.013 0.000 1.105 188 Q HN 0.677 nan 8.270 nan 0.000 0.520 189 D N 1.343 121.744 120.400 0.002 0.000 2.397 189 D HA 0.043 4.683 4.640 -0.000 0.000 0.262 189 D C 0.014 176.311 176.300 -0.005 0.000 1.323 189 D CA 0.233 54.232 54.000 -0.001 0.000 0.999 189 D CB 0.269 41.068 40.800 -0.002 0.000 0.971 189 D HN -0.050 nan 8.370 nan 0.000 0.338 190 K N 1.890 122.285 120.400 -0.009 0.000 2.267 190 K HA 0.110 4.430 4.320 -0.000 0.000 0.282 190 K C -0.268 176.323 176.600 -0.015 0.000 1.078 190 K CA -0.108 56.172 56.287 -0.012 0.000 0.903 190 K CB 1.443 33.933 32.500 -0.016 0.000 1.111 190 K HN 0.051 nan 8.250 nan 0.000 0.475 191 D N 3.306 123.698 120.400 -0.012 0.000 2.841 191 D HA -0.071 4.568 4.640 -0.000 0.000 0.244 191 D C -0.001 176.287 176.300 -0.021 0.000 1.228 191 D CA 0.519 54.511 54.000 -0.013 0.000 0.872 191 D CB 0.249 41.044 40.800 -0.008 0.000 1.082 191 D HN 0.611 nan 8.370 nan 0.000 0.457 192 D N -1.565 118.818 120.400 -0.028 0.000 2.441 192 D HA 0.027 4.667 4.640 -0.000 0.000 0.210 192 D C 0.261 176.532 176.300 -0.049 0.000 1.102 192 D CA -0.082 53.894 54.000 -0.040 0.000 0.840 192 D CB 0.744 41.520 40.800 -0.041 0.000 0.990 192 D HN 0.205 nan 8.370 nan 0.000 0.505 193 E N 0.335 120.509 120.200 -0.042 0.000 2.264 193 E HA 0.448 4.798 4.350 -0.000 0.000 0.260 193 E C -0.517 176.056 176.600 -0.045 0.000 0.961 193 E CA -0.719 55.650 56.400 -0.051 0.000 0.834 193 E CB 2.062 31.735 29.700 -0.046 0.000 1.230 193 E HN 0.155 nan 8.360 nan 0.000 0.412 194 Q N 0.825 120.589 119.800 -0.060 0.000 2.594 194 Q HA 0.264 4.603 4.340 -0.000 0.000 0.278 194 Q C -1.638 174.308 176.000 -0.089 0.000 0.961 194 Q CA -0.628 55.146 55.803 -0.048 0.000 0.844 194 Q CB 1.617 30.327 28.738 -0.047 0.000 1.475 194 Q HN 0.448 nan 8.270 nan 0.000 0.389 195 E N 0.869 121.028 120.200 -0.068 0.000 2.227 195 E HA 0.633 4.983 4.350 -0.000 0.000 0.268 195 E C -1.122 175.333 176.600 -0.243 0.000 0.990 195 E CA -1.022 55.242 56.400 -0.228 0.000 0.856 195 E CB 2.418 31.931 29.700 -0.313 0.000 1.159 195 E HN 0.383 nan 8.360 nan 0.000 0.401 196 V N 2.857 122.496 119.914 -0.458 0.000 2.531 196 V HA 0.392 4.512 4.120 -0.000 0.000 0.301 196 V C -1.206 174.722 176.094 -0.277 0.000 1.034 196 V CA -0.729 61.403 62.300 -0.280 0.000 0.865 196 V CB 0.800 32.342 31.823 -0.468 0.000 0.995 196 V HN 0.479 nan 8.190 nan 0.000 0.424 197 F N 3.876 123.936 119.950 0.182 0.000 2.495 197 F HA 0.607 5.134 4.527 -0.000 0.000 0.327 197 F C -0.557 175.494 175.800 0.417 0.000 1.103 197 F CA -0.925 57.252 58.000 0.296 0.000 0.949 197 F CB 1.493 40.595 39.000 0.169 0.000 1.142 197 F HN 0.421 nan 8.300 nan 0.000 0.457 198 Y N 1.137 121.688 120.300 0.418 0.000 2.377 198 Y HA 0.610 5.160 4.550 -0.000 0.000 0.339 198 Y C -0.374 175.603 175.900 0.129 0.000 1.011 198 Y CA -0.764 57.456 58.100 0.199 0.000 1.093 198 Y CB 1.794 40.205 38.460 -0.082 0.000 1.201 198 Y HN 0.580 nan 8.280 nan 0.000 0.455 199 T N 4.276 118.638 114.554 -0.321 0.000 2.807 199 T HA 0.382 4.732 4.350 -0.000 0.000 0.279 199 T C -0.819 173.593 174.700 -0.480 0.000 0.993 199 T CA -0.592 61.355 62.100 -0.256 0.000 0.970 199 T CB 0.988 69.767 68.868 -0.149 0.000 0.950 199 T HN 0.587 nan 8.240 nan 0.000 0.441 200 T N 3.015 117.314 114.554 -0.425 0.000 2.779 200 T HA 0.769 5.118 4.350 -0.000 0.000 0.280 200 T C -0.405 173.791 174.700 -0.841 0.000 0.987 200 T CA -0.504 61.238 62.100 -0.596 0.000 0.966 200 T CB 1.160 69.673 68.868 -0.592 0.000 0.933 200 T HN 0.811 nan 8.240 nan 0.000 0.442 201 A N 2.934 125.395 122.820 -0.597 0.000 2.593 201 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 201 A C -2.055 175.436 177.584 -0.156 0.000 1.126 201 A CA -0.621 51.163 52.037 -0.422 0.000 0.695 201 A CB 1.248 20.084 19.000 -0.274 0.000 1.290 201 A HN 0.587 nan 8.150 nan 0.000 0.414 202 L N 0.132 121.314 121.223 -0.068 0.000 2.354 202 L HA 0.873 5.213 4.340 -0.000 0.000 0.264 202 L C 0.496 177.384 176.870 0.029 0.000 1.008 202 L CA -0.209 54.648 54.840 0.028 0.000 0.819 202 L CB 1.702 43.720 42.059 -0.068 0.000 1.339 202 L HN 1.129 nan 8.230 nan 0.000 0.420 203 A N 1.480 124.366 122.820 0.109 0.000 2.299 203 A HA 0.668 4.988 4.320 -0.000 0.000 0.332 203 A C -0.618 177.039 177.584 0.122 0.000 1.131 203 A CA -0.526 51.551 52.037 0.067 0.000 0.844 203 A CB 0.835 19.896 19.000 0.103 0.000 1.251 203 A HN 0.720 nan 8.150 nan 0.000 0.486 204 Q N 0.636 120.488 119.800 0.087 0.000 2.313 204 Q HA 0.375 4.715 4.340 -0.000 0.000 0.266 204 Q C -0.807 175.254 176.000 0.101 0.000 0.989 204 Q CA -0.093 55.768 55.803 0.097 0.000 0.890 204 Q CB 0.570 29.339 28.738 0.053 0.000 1.200 204 Q HN 0.747 nan 8.270 nan 0.000 0.396 205 D N 1.852 122.318 120.400 0.111 0.000 2.666 205 D HA 0.077 4.717 4.640 -0.000 0.000 0.252 205 D C -0.087 176.239 176.300 0.045 0.000 1.143 205 D CA -0.605 53.456 54.000 0.101 0.000 1.096 205 D CB 0.469 41.367 40.800 0.163 0.000 1.260 205 D HN 0.682 nan 8.370 nan 0.000 0.633 206 Q N -0.987 118.837 119.800 0.040 0.000 2.282 206 Q HA 0.357 4.697 4.340 -0.000 0.000 0.205 206 Q C -0.320 175.669 176.000 -0.019 0.000 0.915 206 Q CA -0.006 55.804 55.803 0.012 0.000 0.949 206 Q CB 0.443 29.194 28.738 0.022 0.000 1.035 206 Q HN 0.471 nan 8.270 nan 0.000 0.484 207 A N 1.157 123.943 122.820 -0.056 0.000 2.937 207 A HA 0.167 4.487 4.320 -0.000 0.000 0.338 207 A C 0.049 177.497 177.584 -0.228 0.000 1.273 207 A CA -0.477 51.488 52.037 -0.120 0.000 0.937 207 A CB 0.051 18.987 19.000 -0.107 0.000 1.133 207 A HN 0.265 nan 8.150 nan 0.000 0.491 208 D N 1.327 121.641 120.400 -0.143 0.000 3.643 208 D HA -0.253 4.387 4.640 -0.000 0.000 0.495 208 D C 0.974 177.160 176.300 -0.191 0.000 0.524 208 D CA 2.830 56.750 54.000 -0.134 0.000 1.287 208 D CB -0.924 39.815 40.800 -0.101 0.000 0.324 208 D HN 0.844 nan 8.370 nan 0.000 0.229 209 G N -2.461 106.195 108.800 -0.240 0.000 2.788 209 G HA2 0.657 4.616 3.960 -0.000 0.000 0.293 209 G HA3 0.657 4.616 3.960 -0.000 0.000 0.293 209 G C -1.368 173.322 174.900 -0.351 0.000 1.305 209 G CA -0.430 44.537 45.100 -0.221 0.000 1.005 209 G HN 0.378 nan 8.290 nan 0.000 0.496 210 Y N -2.084 118.257 120.300 0.068 0.000 2.624 210 Y HA 0.457 5.007 4.550 -0.000 0.000 0.334 210 Y C -0.805 175.140 175.900 0.074 0.000 1.155 210 Y CA -1.097 57.067 58.100 0.106 0.000 1.046 210 Y CB 2.802 41.404 38.460 0.236 0.000 1.316 210 Y HN 0.481 nan 8.280 nan 0.000 0.457 211 V N 5.273 125.331 119.914 0.240 0.000 2.305 211 V HA 0.625 4.745 4.120 -0.000 0.000 0.275 211 V C -1.913 174.238 176.094 0.096 0.000 1.020 211 V CA -0.362 62.004 62.300 0.110 0.000 0.811 211 V CB 0.118 31.955 31.823 0.024 0.000 1.031 211 V HN 0.536 nan 8.190 nan 0.000 0.439 212 L N 4.456 125.754 121.223 0.125 0.000 2.370 212 L HA 0.716 5.056 4.340 -0.000 0.000 0.266 212 L C 0.420 177.325 176.870 0.059 0.000 1.002 212 L CA -0.362 54.534 54.840 0.093 0.000 0.818 212 L CB 1.598 43.746 42.059 0.150 0.000 1.325 212 L HN 0.484 nan 8.230 nan 0.000 0.418 213 T N 0.092 114.660 114.554 0.024 0.000 2.788 213 T HA 0.750 5.100 4.350 -0.000 0.000 0.280 213 T C 0.266 175.005 174.700 0.065 0.000 0.984 213 T CA 0.681 62.803 62.100 0.036 0.000 0.972 213 T CB 0.678 69.557 68.868 0.019 0.000 1.039 213 T HN 1.398 nan 8.240 nan 0.000 0.530 214 G N 1.344 110.168 108.800 0.039 0.000 2.422 214 G HA2 0.213 4.173 3.960 -0.000 0.000 0.607 214 G HA3 0.213 4.173 3.960 -0.000 0.000 0.607 214 G C -1.118 173.755 174.900 -0.046 0.000 1.270 214 G CA 0.002 45.069 45.100 -0.055 0.000 0.992 214 G HN 1.386 nan 8.290 nan 0.000 0.499 215 H N -1.803 117.303 119.070 0.061 0.000 2.812 215 H HA 0.842 5.397 4.556 -0.000 0.000 0.355 215 H C -2.959 172.380 175.328 0.019 0.000 1.207 215 H CA -2.292 53.777 56.048 0.035 0.000 1.217 215 H CB 0.664 30.440 29.762 0.023 0.000 1.874 215 H HN 0.545 nan 8.280 nan 0.000 0.581 216 P HA 0.204 nan 4.420 nan 0.000 0.281 216 P C -0.807 176.595 177.300 0.169 0.000 1.252 216 P CA -0.373 62.798 63.100 0.119 0.000 0.778 216 P CB 1.022 32.765 31.700 0.071 0.000 0.895 217 V N 4.119 124.083 119.914 0.084 0.000 2.628 217 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 217 V C -0.030 176.050 176.094 -0.023 0.000 1.045 217 V CA -0.720 61.613 62.300 0.055 0.000 0.905 217 V CB 1.893 33.725 31.823 0.016 0.000 0.997 217 V HN 0.490 nan 8.190 nan 0.000 0.436 218 M N 5.063 124.646 119.600 -0.028 0.000 2.113 218 M HA 0.473 4.953 4.480 -0.000 0.000 0.352 218 M C -0.945 175.319 176.300 -0.060 0.000 1.170 218 M CA -0.150 55.124 55.300 -0.043 0.000 1.053 218 M CB 0.948 33.532 32.600 -0.026 0.000 1.601 218 M HN 0.650 nan 8.290 nan 0.000 0.459 219 L N 6.286 127.453 121.223 -0.093 0.000 2.295 219 L HA 0.338 4.678 4.340 -0.000 0.000 0.288 219 L C -0.458 176.402 176.870 -0.017 0.000 1.079 219 L CA -0.319 54.462 54.840 -0.099 0.000 0.830 219 L CB 0.381 42.312 42.059 -0.213 0.000 1.200 219 L HN 0.741 nan 8.230 nan 0.000 0.438 220 Q N 3.734 123.559 119.800 0.041 0.000 2.300 220 Q HA 0.198 4.538 4.340 -0.000 0.000 0.280 220 Q C 0.507 176.599 176.000 0.155 0.000 1.033 220 Q CA 0.224 56.076 55.803 0.082 0.000 0.903 220 Q CB 0.747 29.537 28.738 0.088 0.000 1.195 220 Q HN 0.808 nan 8.270 nan 0.000 0.386 221 G N 0.759 109.627 108.800 0.113 0.000 2.562 221 G HA2 0.616 4.575 3.960 -0.000 0.000 0.275 221 G HA3 0.616 4.575 3.960 -0.000 0.000 0.275 221 G C -0.034 174.955 174.900 0.148 0.000 1.196 221 G CA 0.240 45.430 45.100 0.149 0.000 0.908 221 G HN 0.789 nan 8.290 nan 0.000 0.524 222 G N -0.848 108.049 108.800 0.162 0.000 2.350 222 G HA2 0.327 4.286 3.960 -0.000 0.000 0.282 222 G HA3 0.327 4.286 3.960 -0.000 0.000 0.282 222 G C -1.380 173.547 174.900 0.044 0.000 1.314 222 G CA -0.796 44.321 45.100 0.028 0.000 0.915 222 G HN 0.622 nan 8.290 nan 0.000 0.499 223 E N -0.283 119.864 120.200 -0.088 0.000 2.204 223 E HA 0.711 5.060 4.350 -0.000 0.000 0.276 223 E C -1.228 175.299 176.600 -0.122 0.000 0.974 223 E CA -0.199 56.213 56.400 0.020 0.000 0.815 223 E CB 1.676 31.403 29.700 0.046 0.000 1.119 223 E HN 0.430 nan 8.360 nan 0.000 0.393 224 Y N -0.924 119.446 120.300 0.117 0.000 2.615 224 Y HA 0.379 4.929 4.550 -0.000 0.000 0.341 224 Y C -0.248 175.684 175.900 0.053 0.000 1.089 224 Y CA -1.108 57.048 58.100 0.095 0.000 1.049 224 Y CB 1.550 40.044 38.460 0.057 0.000 1.296 224 Y HN 0.104 nan 8.280 nan 0.000 0.470 225 V N 2.188 122.191 119.914 0.148 0.000 2.435 225 V HA 0.484 4.604 4.120 -0.000 0.000 0.290 225 V C -0.324 175.632 176.094 -0.230 0.000 1.030 225 V CA -0.845 61.298 62.300 -0.262 0.000 0.881 225 V CB 1.397 33.042 31.823 -0.296 0.000 0.983 225 V HN 0.790 nan 8.190 nan 0.000 0.445 226 M N 5.307 124.666 119.600 -0.402 0.000 2.227 226 M HA 0.656 5.135 4.480 -0.000 0.000 0.335 226 M C -2.022 174.029 176.300 -0.415 0.000 1.053 226 M CA -0.237 54.914 55.300 -0.248 0.000 0.973 226 M CB 1.164 33.685 32.600 -0.131 0.000 1.623 226 M HN 0.554 nan 8.290 nan 0.000 0.434 227 F N 2.298 122.292 119.950 0.074 0.000 2.469 227 F HA 0.590 5.116 4.527 -0.000 0.000 0.332 227 F C 0.539 176.541 175.800 0.338 0.000 1.103 227 F CA -0.456 57.663 58.000 0.199 0.000 0.979 227 F CB 2.183 41.264 39.000 0.135 0.000 1.137 227 F HN 0.574 nan 8.300 nan 0.000 0.463 228 T N 0.205 115.004 114.554 0.408 0.000 2.885 228 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 228 T C -1.499 173.225 174.700 0.040 0.000 1.019 228 T CA -0.702 61.511 62.100 0.187 0.000 1.010 228 T CB 1.719 70.604 68.868 0.028 0.000 1.022 228 T HN 0.537 nan 8.240 nan 0.000 0.466 229 Y N 0.481 120.520 120.300 -0.434 0.000 2.512 229 Y HA 0.653 5.202 4.550 -0.000 0.000 0.348 229 Y C -1.038 174.649 175.900 -0.355 0.000 0.990 229 Y CA -1.069 56.611 58.100 -0.701 0.000 1.033 229 Y CB 2.107 39.599 38.460 -1.612 0.000 1.259 229 Y HN 0.883 nan 8.280 nan 0.000 0.461 230 E N 3.473 122.950 120.200 -1.206 0.000 2.263 230 E HA 0.626 4.975 4.350 -0.000 0.000 0.268 230 E C -0.761 175.172 176.600 -1.112 0.000 0.884 230 E CA -0.538 55.326 56.400 -0.894 0.000 0.766 230 E CB 2.041 31.480 29.700 -0.435 0.000 1.196 230 E HN 1.054 nan 8.360 nan 0.000 0.416 231 G N 1.333 109.685 108.800 -0.746 0.000 2.339 231 G HA2 0.097 4.057 3.960 -0.000 0.000 0.275 231 G HA3 0.097 4.057 3.960 -0.000 0.000 0.275 231 G C -1.692 173.203 174.900 -0.008 0.000 1.323 231 G CA -1.186 43.708 45.100 -0.345 0.000 0.927 231 G HN 0.217 nan 8.290 nan 0.000 0.486 232 L N 1.839 123.136 121.223 0.124 0.000 2.453 232 L HA 0.428 4.768 4.340 -0.000 0.000 0.272 232 L C 2.129 179.144 176.870 0.242 0.000 1.182 232 L CA 1.106 56.037 54.840 0.151 0.000 0.858 232 L CB 0.578 42.704 42.059 0.111 0.000 1.120 232 L HN 1.033 nan 8.230 nan 0.000 0.474 233 G N 0.896 109.808 108.800 0.187 0.000 2.586 233 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 233 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 233 G C 1.203 176.169 174.900 0.109 0.000 1.128 233 G CA 1.020 46.234 45.100 0.189 0.000 0.774 233 G HN 0.774 nan 8.290 nan 0.000 0.543 234 T N -3.177 111.429 114.554 0.088 0.000 3.067 234 T HA 0.202 4.552 4.350 -0.000 0.000 0.257 234 T C 2.193 176.923 174.700 0.049 0.000 1.105 234 T CA 1.083 63.207 62.100 0.041 0.000 1.104 234 T CB 0.405 69.291 68.868 0.030 0.000 0.925 234 T HN 0.114 nan 8.240 nan 0.000 0.498 235 G N 0.786 109.641 108.800 0.093 0.000 2.838 235 G HA2 0.150 4.109 3.960 -0.000 0.000 0.210 235 G HA3 0.150 4.109 3.960 -0.000 0.000 0.210 235 G C 1.401 176.193 174.900 -0.181 0.000 1.153 235 G CA 0.288 45.419 45.100 0.052 0.000 0.778 235 G HN 0.427 nan 8.290 nan 0.000 0.539 236 V N 0.869 120.666 119.914 -0.195 0.000 2.324 236 V HA -0.299 3.820 4.120 -0.000 0.000 0.250 236 V C 2.823 178.898 176.094 -0.032 0.000 1.060 236 V CA 2.390 64.561 62.300 -0.213 0.000 1.042 236 V CB -0.408 31.437 31.823 0.037 0.000 0.650 236 V HN 0.479 nan 8.190 nan 0.000 0.450 237 Q N 0.449 120.248 119.800 -0.002 0.000 2.050 237 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 237 Q C 2.212 178.220 176.000 0.014 0.000 0.980 237 Q CA 2.334 58.146 55.803 0.015 0.000 0.840 237 Q CB -0.400 28.341 28.738 0.006 0.000 0.898 237 Q HN 0.719 nan 8.270 nan 0.000 0.424 238 E N -1.051 119.158 120.200 0.015 0.000 2.038 238 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 238 E C 1.720 178.357 176.600 0.061 0.000 1.000 238 E CA 1.206 57.630 56.400 0.040 0.000 0.803 238 E CB -0.370 29.372 29.700 0.068 0.000 0.750 238 E HN 0.443 nan 8.360 nan 0.000 0.448 239 F N 1.738 121.600 119.950 -0.145 0.000 2.043 239 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 239 F C 2.044 177.787 175.800 -0.095 0.000 1.118 239 F CA 1.947 59.851 58.000 -0.159 0.000 1.202 239 F CB -0.525 38.220 39.000 -0.426 0.000 0.965 239 F HN 0.044 nan 8.300 nan 0.000 0.482 240 I N -0.162 120.322 120.570 -0.145 0.000 2.151 240 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 240 I C 2.568 178.621 176.117 -0.107 0.000 1.080 240 I CA 1.517 62.715 61.300 -0.170 0.000 1.339 240 I CB -0.719 37.294 38.000 0.022 0.000 1.039 240 I HN 0.237 nan 8.210 nan 0.000 0.409 241 L N 0.208 121.403 121.223 -0.048 0.000 2.056 241 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 241 L C 2.854 179.701 176.870 -0.039 0.000 1.078 241 L CA 2.110 56.941 54.840 -0.016 0.000 0.749 241 L CB -0.845 41.209 42.059 -0.009 0.000 0.901 241 L HN 0.419 nan 8.230 nan 0.000 0.433 242 T N -2.066 112.450 114.554 -0.063 0.000 2.915 242 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 242 T C 1.802 176.404 174.700 -0.163 0.000 1.071 242 T CA 1.022 63.095 62.100 -0.045 0.000 1.132 242 T CB -0.077 68.845 68.868 0.091 0.000 0.878 242 T HN 0.066 nan 8.240 nan 0.000 0.479 243 V N -0.186 119.498 119.914 -0.384 0.000 2.379 243 V HA -0.003 4.117 4.120 -0.000 0.000 0.245 243 V C 2.195 178.000 176.094 -0.482 0.000 1.044 243 V CA 1.638 63.502 62.300 -0.727 0.000 1.036 243 V CB -0.602 30.553 31.823 -1.113 0.000 0.664 243 V HN 0.595 nan 8.190 nan 0.000 0.453 244 Y N 0.107 120.248 120.300 -0.264 0.000 2.365 244 Y HA 0.097 4.647 4.550 -0.000 0.000 0.293 244 Y C 2.366 178.279 175.900 0.022 0.000 1.119 244 Y CA 1.052 59.084 58.100 -0.113 0.000 1.203 244 Y CB -0.062 38.299 38.460 -0.165 0.000 1.026 244 Y HN 0.313 nan 8.280 nan 0.000 0.549 245 G N -2.228 106.653 108.800 0.135 0.000 2.838 245 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.210 245 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.210 245 G C 1.349 176.281 174.900 0.053 0.000 1.153 245 G CA 1.244 46.409 45.100 0.108 0.000 0.778 245 G HN 0.396 nan 8.290 nan 0.000 0.539 246 T N -3.859 110.702 114.554 0.012 0.000 3.151 246 T HA -0.007 4.343 4.350 -0.000 0.000 0.257 246 T C 1.980 176.693 174.700 0.023 0.000 0.872 246 T CA 1.067 63.162 62.100 -0.009 0.000 0.873 246 T CB -0.346 68.459 68.868 -0.106 0.000 1.272 246 T HN 0.046 nan 8.240 nan 0.000 0.543 247 C N 2.033 121.317 119.300 -0.027 0.000 2.522 247 C HA 0.326 4.786 4.460 -0.000 0.000 0.280 247 C C 2.656 177.664 174.990 0.030 0.000 1.303 247 C CA 0.321 59.327 59.018 -0.020 0.000 1.709 247 C CB -0.743 26.860 27.740 -0.229 0.000 2.071 247 C HN 0.466 nan 8.230 nan 0.000 0.492 248 M N 0.958 120.566 119.600 0.012 0.000 2.108 248 M HA -0.074 4.406 4.480 -0.000 0.000 0.261 248 M C -0.350 176.014 176.300 0.107 0.000 1.066 248 M CA 1.968 57.343 55.300 0.125 0.000 1.107 248 M CB -2.550 30.202 32.600 0.253 0.000 1.356 248 M HN 0.179 nan 8.290 nan 0.000 0.406 249 P HA -0.096 nan 4.420 nan 0.000 0.214 249 P C 1.922 179.242 177.300 0.033 0.000 1.162 249 P CA 1.248 64.372 63.100 0.039 0.000 0.879 249 P CB -0.158 31.568 31.700 0.044 0.000 0.786 250 M N -1.151 118.476 119.600 0.046 0.000 2.149 250 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 250 M C 1.428 177.764 176.300 0.059 0.000 1.064 250 M CA 1.708 57.039 55.300 0.051 0.000 1.102 250 M CB -0.604 32.039 32.600 0.073 0.000 1.369 250 M HN -0.136 nan 8.290 nan 0.000 0.408 251 L N -0.685 120.582 121.223 0.073 0.000 2.627 251 L HA 0.013 4.353 4.340 -0.000 0.000 0.233 251 L C 0.731 177.659 176.870 0.097 0.000 1.144 251 L CA -0.029 54.872 54.840 0.102 0.000 0.892 251 L CB -1.197 40.949 42.059 0.146 0.000 1.039 251 L HN 0.501 nan 8.230 nan 0.000 0.442 252 N N 1.320 120.056 118.700 0.061 0.000 2.702 252 N HA -0.213 4.527 4.740 -0.000 0.000 0.255 252 N C -0.197 175.342 175.510 0.049 0.000 0.983 252 N CA -0.189 52.882 53.050 0.034 0.000 0.768 252 N CB -0.415 38.089 38.487 0.027 0.000 0.918 252 N HN 0.373 nan 8.380 nan 0.000 0.540 253 L N 0.294 121.567 121.223 0.083 0.000 2.421 253 L HA 0.355 4.694 4.340 -0.000 0.000 0.263 253 L C 0.725 177.642 176.870 0.079 0.000 1.122 253 L CA -0.281 54.630 54.840 0.118 0.000 0.804 253 L CB 1.587 43.772 42.059 0.210 0.000 1.150 253 L HN 0.030 nan 8.230 nan 0.000 0.457 254 T N 1.781 116.389 114.554 0.091 0.000 2.792 254 T HA 0.309 4.659 4.350 -0.000 0.000 0.280 254 T C -0.305 174.483 174.700 0.146 0.000 0.990 254 T CA -0.491 61.658 62.100 0.081 0.000 0.960 254 T CB 1.179 70.070 68.868 0.038 0.000 0.939 254 T HN 0.416 nan 8.240 nan 0.000 0.439 255 R N 3.420 124.063 120.500 0.238 0.000 2.265 255 R HA 0.355 4.695 4.340 -0.000 0.000 0.314 255 R C 0.238 176.632 176.300 0.157 0.000 1.053 255 R CA -0.675 55.569 56.100 0.241 0.000 0.931 255 R CB 0.536 31.064 30.300 0.381 0.000 1.024 255 R HN 0.620 nan 8.270 nan 0.000 0.457 256 R N 3.109 123.657 120.500 0.081 0.000 2.543 256 R HA 0.216 4.556 4.340 -0.000 0.000 0.268 256 R C -0.317 176.010 176.300 0.045 0.000 1.067 256 R CA -0.928 55.197 56.100 0.042 0.000 1.142 256 R CB 0.650 30.945 30.300 -0.009 0.000 1.110 256 R HN 0.428 nan 8.270 nan 0.000 0.549 257 K N 0.167 120.587 120.400 0.033 0.000 2.469 257 K HA 0.208 4.528 4.320 -0.000 0.000 0.274 257 K C 0.006 176.620 176.600 0.025 0.000 0.983 257 K CA 1.049 57.355 56.287 0.032 0.000 0.974 257 K CB 0.322 32.834 32.500 0.019 0.000 0.913 257 K HN 0.855 nan 8.250 nan 0.000 0.493 258 G N 1.452 110.277 108.800 0.042 0.000 2.350 258 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.276 258 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.276 258 G C -1.956 172.999 174.900 0.092 0.000 1.313 258 G CA -0.646 44.485 45.100 0.052 0.000 0.903 258 G HN 0.669 nan 8.290 nan 0.000 0.490 259 Q N 0.201 120.084 119.800 0.138 0.000 2.365 259 Q HA 0.664 5.004 4.340 -0.000 0.000 0.269 259 Q C -1.604 174.533 176.000 0.229 0.000 1.061 259 Q CA -0.874 55.024 55.803 0.158 0.000 0.816 259 Q CB 2.598 31.404 28.738 0.114 0.000 1.325 259 Q HN 0.319 nan 8.270 nan 0.000 0.446 260 D N 2.085 122.612 120.400 0.212 0.000 2.304 260 D HA 0.455 5.095 4.640 -0.000 0.000 0.247 260 D C -0.636 175.766 176.300 0.170 0.000 1.089 260 D CA -0.009 54.130 54.000 0.231 0.000 0.910 260 D CB 0.985 41.938 40.800 0.254 0.000 1.199 260 D HN 0.459 nan 8.370 nan 0.000 0.426 261 I N 1.651 122.297 120.570 0.126 0.000 2.439 261 I HA 0.203 4.373 4.170 -0.000 0.000 0.285 261 I C -0.028 176.121 176.117 0.054 0.000 1.021 261 I CA -0.614 60.723 61.300 0.061 0.000 1.091 261 I CB 1.577 39.550 38.000 -0.046 0.000 1.242 261 I HN 0.091 nan 8.210 nan 0.000 0.439 262 E N 6.128 126.366 120.200 0.064 0.000 2.191 262 E HA 0.602 4.952 4.350 -0.000 0.000 0.274 262 E C -0.831 175.665 176.600 -0.174 0.000 0.948 262 E CA -0.956 55.432 56.400 -0.020 0.000 0.802 262 E CB 2.098 31.884 29.700 0.142 0.000 1.137 262 E HN 0.400 nan 8.360 nan 0.000 0.397 263 R N 2.316 122.582 120.500 -0.391 0.000 2.476 263 R HA 0.359 4.699 4.340 -0.000 0.000 0.305 263 R C -1.384 174.508 176.300 -0.681 0.000 0.965 263 R CA -0.592 55.169 56.100 -0.566 0.000 0.867 263 R CB 1.091 31.118 30.300 -0.454 0.000 1.176 263 R HN 0.489 nan 8.270 nan 0.000 0.447 264 Y N 1.236 121.212 120.300 -0.540 0.000 2.509 264 Y HA 0.336 4.886 4.550 -0.000 0.000 0.341 264 Y C -0.286 175.209 175.900 -0.675 0.000 1.038 264 Y CA -0.704 57.163 58.100 -0.388 0.000 1.089 264 Y CB 1.576 39.854 38.460 -0.304 0.000 1.241 264 Y HN 0.459 nan 8.280 nan 0.000 0.468 265 Y N 2.730 123.002 120.300 -0.046 0.000 2.553 265 Y HA 0.253 4.803 4.550 -0.000 0.000 0.369 265 Y C -1.823 174.038 175.900 -0.064 0.000 0.964 265 Y CA -2.578 55.475 58.100 -0.079 0.000 1.156 265 Y CB 0.176 38.597 38.460 -0.065 0.000 1.218 265 Y HN 0.452 nan 8.280 nan 0.000 0.630 266 P HA -0.177 nan 4.420 nan 0.000 0.222 266 P C 1.331 178.671 177.300 0.067 0.000 1.147 266 P CA 1.334 64.368 63.100 -0.109 0.000 0.790 266 P CB 0.379 31.771 31.700 -0.512 0.000 0.780 267 A N 0.486 123.381 122.820 0.123 0.000 2.234 267 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 267 A C 0.673 178.349 177.584 0.155 0.000 1.167 267 A CA 1.094 53.260 52.037 0.215 0.000 0.698 267 A CB -0.968 18.160 19.000 0.214 0.000 0.779 267 A HN 0.413 nan 8.150 nan 0.000 0.475 268 E N 0.025 120.299 120.200 0.125 0.000 3.386 268 E HA 0.482 4.831 4.350 -0.000 0.000 0.236 268 E C -1.343 175.306 176.600 0.083 0.000 1.227 268 E CA -0.589 55.868 56.400 0.096 0.000 0.970 268 E CB 0.505 30.252 29.700 0.078 0.000 1.343 268 E HN 0.202 nan 8.360 nan 0.000 0.397 275 R N 1.193 121.706 120.500 0.023 0.000 2.817 275 R HA 0.239 4.578 4.340 -0.000 0.000 0.264 275 R C -1.821 174.495 176.300 0.026 0.000 1.009 275 R CA -0.664 55.449 56.100 0.021 0.000 1.133 275 R CB -0.193 30.118 30.300 0.018 0.000 1.013 275 R HN 0.187 nan 8.270 nan 0.000 0.453 276 P HA -0.082 nan 4.420 nan 0.000 0.253 276 P C 0.046 177.369 177.300 0.038 0.000 1.170 276 P CA 0.497 63.617 63.100 0.032 0.000 0.806 276 P CB -0.259 31.458 31.700 0.029 0.000 0.775 277 I N 0.640 121.239 120.570 0.048 0.000 2.892 277 I HA 0.082 4.252 4.170 -0.000 0.000 0.287 277 I C 0.157 176.303 176.117 0.050 0.000 1.205 277 I CA -0.079 61.251 61.300 0.049 0.000 1.409 277 I CB 0.008 38.047 38.000 0.064 0.000 1.367 277 I HN 0.212 nan 8.210 nan 0.000 0.597 278 N N 4.501 123.220 118.700 0.031 0.000 2.422 278 N HA 0.461 5.201 4.740 -0.000 0.000 0.266 278 N C -0.693 174.831 175.510 0.023 0.000 1.007 278 N CA -0.852 52.205 53.050 0.012 0.000 0.941 278 N CB 1.402 39.870 38.487 -0.032 0.000 1.115 278 N HN 0.444 nan 8.380 nan 0.000 0.492 279 L N 0.344 121.599 121.223 0.055 0.000 2.365 279 L HA 0.665 5.004 4.340 -0.000 0.000 0.267 279 L C -0.064 176.831 176.870 0.042 0.000 1.033 279 L CA -0.781 54.117 54.840 0.096 0.000 0.802 279 L CB 0.862 43.035 42.059 0.191 0.000 1.267 279 L HN 0.450 nan 8.230 nan 0.000 0.457 280 R N 0.624 121.179 120.500 0.090 0.000 2.538 280 R HA 0.761 5.101 4.340 -0.000 0.000 0.292 280 R C -1.685 174.685 176.300 0.115 0.000 1.008 280 R CA -0.307 55.800 56.100 0.012 0.000 0.896 280 R CB 1.521 31.770 30.300 -0.086 0.000 1.187 280 R HN 1.175 nan 8.270 nan 0.000 0.440 281 C N 0.717 120.027 119.300 0.016 0.000 3.288 281 C HA 0.687 5.147 4.460 -0.000 0.000 0.318 281 C C -1.134 173.822 174.990 -0.056 0.000 1.356 281 C CA -0.922 58.025 59.018 -0.118 0.000 1.359 281 C CB 1.892 29.271 27.740 -0.601 0.000 1.688 281 C HN 0.897 nan 8.230 nan 0.000 0.467 282 E N 0.608 120.774 120.200 -0.056 0.000 2.248 282 E HA 0.639 4.989 4.350 -0.000 0.000 0.267 282 E C -1.535 175.114 176.600 0.082 0.000 0.877 282 E CA -0.597 55.847 56.400 0.073 0.000 0.759 282 E CB 2.277 32.013 29.700 0.059 0.000 1.182 282 E HN 0.612 nan 8.360 nan 0.000 0.418 283 L N 3.836 125.209 121.223 0.251 0.000 2.313 283 L HA 0.390 4.729 4.340 -0.000 0.000 0.283 283 L C -1.724 175.255 176.870 0.182 0.000 1.013 283 L CA -0.632 54.329 54.840 0.202 0.000 0.816 283 L CB 0.944 43.133 42.059 0.216 0.000 1.236 283 L HN 0.436 nan 8.230 nan 0.000 0.419 284 L N 7.054 128.340 121.223 0.105 0.000 2.325 284 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 284 L C -0.341 176.675 176.870 0.244 0.000 1.004 284 L CA -0.263 54.630 54.840 0.087 0.000 0.823 284 L CB 1.441 43.380 42.059 -0.199 0.000 1.236 284 L HN 0.608 nan 8.230 nan 0.000 0.415 285 I N 5.532 126.303 120.570 0.335 0.000 2.441 285 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 285 I C -2.042 174.293 176.117 0.363 0.000 0.994 285 I CA -1.948 59.542 61.300 0.318 0.000 1.144 285 I CB 2.657 40.738 38.000 0.135 0.000 1.314 285 I HN 0.325 nan 8.210 nan 0.000 0.445 286 P HA 0.221 nan 4.420 nan 0.000 0.271 286 P C -0.853 176.405 177.300 -0.070 0.000 1.233 286 P CA 0.085 63.024 63.100 -0.269 0.000 0.764 286 P CB 1.331 32.919 31.700 -0.187 0.000 0.825 287 I N 3.402 123.915 120.570 -0.095 0.000 3.002 287 I HA 0.506 4.676 4.170 -0.000 0.000 0.310 287 I C 0.147 176.273 176.117 0.016 0.000 1.087 287 I CA -1.240 60.087 61.300 0.044 0.000 1.017 287 I CB 2.503 40.607 38.000 0.174 0.000 1.226 287 I HN 0.243 nan 8.210 nan 0.000 0.443 288 R N 3.953 124.478 120.500 0.043 0.000 2.575 288 R HA 0.471 4.811 4.340 -0.000 0.000 0.292 288 R C -0.989 175.320 176.300 0.014 0.000 1.246 288 R CA -0.646 55.462 56.100 0.014 0.000 0.973 288 R CB 0.878 31.180 30.300 0.003 0.000 1.187 288 R HN 0.583 nan 8.270 nan 0.000 0.478 289 R N 2.602 123.095 120.500 -0.012 0.000 2.643 289 R HA 0.124 4.464 4.340 -0.000 0.000 0.270 289 R C -0.114 176.160 176.300 -0.044 0.000 1.061 289 R CA 0.122 56.191 56.100 -0.052 0.000 1.107 289 R CB 0.832 31.040 30.300 -0.154 0.000 0.999 289 R HN 0.380 nan 8.270 nan 0.000 0.460 290 K N 2.176 122.553 120.400 -0.040 0.000 2.202 290 K HA 0.158 4.478 4.320 -0.000 0.000 0.264 290 K C -0.572 176.004 176.600 -0.040 0.000 1.010 290 K CA -0.525 55.744 56.287 -0.030 0.000 0.940 290 K CB 0.489 32.978 32.500 -0.019 0.000 0.983 290 K HN 0.134 nan 8.250 nan 0.000 0.475 291 L N 2.076 123.281 121.223 -0.030 0.000 2.292 291 L HA 0.316 4.656 4.340 -0.000 0.000 0.284 291 L C 0.575 177.431 176.870 -0.024 0.000 1.065 291 L CA -0.093 54.729 54.840 -0.030 0.000 0.806 291 L CB 0.865 42.910 42.059 -0.023 0.000 1.175 291 L HN 0.711 nan 8.230 nan 0.000 0.431 292 A N 2.374 125.179 122.820 -0.025 0.000 2.262 292 A HA 0.819 5.139 4.320 -0.000 0.000 0.273 292 A C 0.115 177.691 177.584 -0.014 0.000 1.202 292 A CA 0.196 52.222 52.037 -0.018 0.000 0.811 292 A CB 0.142 19.131 19.000 -0.018 0.000 1.159 292 A HN 0.861 nan 8.150 nan 0.000 0.505 293 A N -1.155 121.659 122.820 -0.010 0.000 2.355 293 A HA 0.706 5.026 4.320 -0.000 0.000 0.317 293 A C 0.411 177.991 177.584 -0.007 0.000 1.094 293 A CA -0.047 51.985 52.037 -0.008 0.000 0.764 293 A CB 0.603 19.600 19.000 -0.006 0.000 1.230 293 A HN 2.192 nan 8.150 nan 0.000 0.448 294 A N 0.000 122.816 122.820 -0.007 0.000 2.254 294 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 294 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 294 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486