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 1krv_1_A DATA FIRST_RESID 2 DATA SEQUENCE NMPMTERIRA GKLFTDMCEG LPEKRLRGKT LMYEFNHSHP SEVEKRESLI DATA SEQUENCE KEMFATVGEN AWVEPPVYFS YGSNIHIGRN FYANFNLTIV DDYTVTIGDN DATA SEQUENCE VLIAPNVTLS VTGHPVHHEL RKNGEMYSFP ITIGNNVWIG SHVVINPGVT DATA SEQUENCE IGDNSVIGAG SIVTKDIPPN VVAAGVPCRV IREINDRDKH YYFKDYKVES DATA SEQUENCE S 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.508 175.510 -0.003 0.000 1.280 2 N CA 0.000 53.050 53.050 0.001 0.000 0.885 2 N CB 0.000 38.489 38.487 0.004 0.000 1.341 3 M N 2.346 121.944 119.600 -0.003 0.000 2.295 3 M HA 0.428 4.909 4.480 0.001 0.000 0.219 3 M C -2.898 173.394 176.300 -0.014 0.000 0.981 3 M CA -0.843 54.451 55.300 -0.010 0.000 1.019 3 M CB 2.211 34.807 32.600 -0.007 0.000 2.528 3 M HN -0.003 nan 8.290 nan 0.000 0.445 4 P HA -0.025 nan 4.420 nan 0.000 0.263 4 P C 0.830 178.102 177.300 -0.047 0.000 1.175 4 P CA -0.040 63.043 63.100 -0.028 0.000 0.761 4 P CB 0.570 32.249 31.700 -0.034 0.000 0.794 5 M N 3.368 122.949 119.600 -0.032 0.000 2.116 5 M HA -0.184 4.297 4.480 0.001 0.000 0.255 5 M C 2.033 178.219 176.300 -0.189 0.000 1.075 5 M CA 2.699 57.971 55.300 -0.046 0.000 1.087 5 M CB -2.086 30.520 32.600 0.010 0.000 1.340 5 M HN 0.582 nan 8.290 nan 0.000 0.402 6 T N -2.687 111.754 114.554 -0.188 0.000 2.962 6 T HA -0.099 4.252 4.350 0.001 0.000 0.270 6 T C 1.503 176.034 174.700 -0.282 0.000 1.088 6 T CA 1.401 63.336 62.100 -0.275 0.000 1.127 6 T CB -0.419 68.339 68.868 -0.182 0.000 0.883 6 T HN 0.559 nan 8.240 nan 0.000 0.493 7 E N 1.400 121.486 120.200 -0.189 0.000 2.112 7 E HA -0.059 4.292 4.350 0.001 0.000 0.190 7 E C 2.613 179.104 176.600 -0.181 0.000 0.979 7 E CA 0.618 56.923 56.400 -0.157 0.000 0.814 7 E CB -0.128 29.518 29.700 -0.091 0.000 0.762 7 E HN 0.629 nan 8.360 nan 0.000 0.460 8 R N 1.050 121.446 120.500 -0.172 0.000 2.115 8 R HA -0.041 4.299 4.340 0.001 0.000 0.230 8 R C 2.389 178.538 176.300 -0.252 0.000 1.111 8 R CA 0.849 56.872 56.100 -0.130 0.000 0.976 8 R CB -0.662 29.626 30.300 -0.021 0.000 0.870 8 R HN 0.210 nan 8.270 nan 0.000 0.445 9 I N 1.470 121.726 120.570 -0.523 0.000 2.127 9 I HA -0.266 3.905 4.170 0.001 0.000 0.241 9 I C 2.454 178.074 176.117 -0.829 0.000 1.075 9 I CA 1.615 62.405 61.300 -0.850 0.000 1.334 9 I CB -0.402 36.911 38.000 -1.145 0.000 1.040 9 I HN 0.172 nan 8.210 nan 0.000 0.405 10 R N 0.667 120.762 120.500 -0.676 0.000 2.235 10 R HA 0.021 4.362 4.340 0.001 0.000 0.213 10 R C 2.065 178.257 176.300 -0.181 0.000 1.059 10 R CA 1.019 56.853 56.100 -0.443 0.000 0.997 10 R CB -0.169 30.018 30.300 -0.189 0.000 0.884 10 R HN 0.348 nan 8.270 nan 0.000 0.462 11 A N 0.259 122.974 122.820 -0.175 0.000 2.195 11 A HA 0.246 4.567 4.320 0.001 0.000 0.210 11 A C 1.374 178.938 177.584 -0.034 0.000 1.165 11 A CA 0.644 52.643 52.037 -0.062 0.000 0.806 11 A CB 0.160 19.132 19.000 -0.047 0.000 0.847 11 A HN 0.373 nan 8.150 nan 0.000 0.482 12 G N -0.099 108.607 108.800 -0.156 0.000 2.160 12 G HA2 -0.221 3.739 3.960 0.001 0.000 0.244 12 G HA3 -0.221 3.739 3.960 0.001 0.000 0.244 12 G C 0.073 174.972 174.900 -0.001 0.000 1.022 12 G CA 0.461 45.423 45.100 -0.230 0.000 0.741 12 G HN 0.513 nan 8.290 nan 0.000 0.508 13 K N -0.546 119.868 120.400 0.024 0.000 2.132 13 K HA 0.633 4.954 4.320 0.001 0.000 0.241 13 K C 0.981 177.697 176.600 0.193 0.000 1.000 13 K CA -0.840 55.507 56.287 0.101 0.000 0.911 13 K CB 1.258 33.798 32.500 0.066 0.000 1.093 13 K HN 0.177 nan 8.250 nan 0.000 0.460 14 L N 1.686 123.011 121.223 0.170 0.000 2.439 14 L HA 0.244 4.585 4.340 0.001 0.000 0.269 14 L C 0.025 177.013 176.870 0.197 0.000 1.179 14 L CA 0.025 54.954 54.840 0.149 0.000 0.828 14 L CB -0.173 41.947 42.059 0.102 0.000 1.106 14 L HN 0.578 nan 8.230 nan 0.000 0.467 15 F N -0.453 119.507 119.950 0.017 0.000 2.779 15 F HA 0.759 5.287 4.527 0.002 0.000 0.316 15 F C -0.741 175.067 175.800 0.013 0.000 1.164 15 F CA -0.912 57.086 58.000 -0.003 0.000 0.924 15 F CB 1.587 40.561 39.000 -0.044 0.000 1.348 15 F HN 0.400 nan 8.300 nan 0.000 0.467 16 T N -1.518 113.165 114.554 0.215 0.000 2.906 16 T HA 0.555 4.906 4.350 0.001 0.000 0.295 16 T C -1.376 173.508 174.700 0.307 0.000 1.061 16 T CA -0.465 61.702 62.100 0.111 0.000 1.000 16 T CB 1.841 70.752 68.868 0.072 0.000 1.103 16 T HN 0.814 nan 8.240 nan 0.000 0.486 17 D N 1.378 121.921 120.400 0.238 0.000 2.980 17 D HA 0.220 4.861 4.640 0.001 0.000 0.333 17 D C 0.174 176.565 176.300 0.152 0.000 1.356 17 D CA -0.665 53.487 54.000 0.253 0.000 0.847 17 D CB 0.197 41.211 40.800 0.356 0.000 1.122 17 D HN 0.311 nan 8.370 nan 0.000 0.475 18 M N 1.068 120.732 119.600 0.107 0.000 2.866 18 M HA 0.287 4.768 4.480 0.001 0.000 0.319 18 M C -0.476 175.861 176.300 0.062 0.000 1.244 18 M CA -0.480 54.863 55.300 0.072 0.000 0.974 18 M CB -0.565 32.065 32.600 0.051 0.000 1.291 18 M HN 0.467 nan 8.290 nan 0.000 0.513 19 C N -2.829 116.513 119.300 0.071 0.000 3.284 19 C HA 0.509 4.970 4.460 0.001 0.000 0.348 19 C C 0.066 175.085 174.990 0.048 0.000 1.448 19 C CA -0.983 58.066 59.018 0.052 0.000 1.223 19 C CB 1.378 29.145 27.740 0.044 0.000 1.588 19 C HN 0.733 nan 8.230 nan 0.000 0.451 20 E N 0.066 120.285 120.200 0.032 0.000 2.476 20 E HA -0.136 4.215 4.350 0.001 0.000 0.251 20 E C 1.139 177.757 176.600 0.031 0.000 1.130 20 E CA 1.067 57.479 56.400 0.021 0.000 0.736 20 E CB -1.992 27.711 29.700 0.006 0.000 1.298 20 E HN 2.510 nan 8.360 nan 0.000 0.400 21 G N -0.301 108.522 108.800 0.040 0.000 2.196 21 G HA2 -0.407 3.554 3.960 0.001 0.000 0.268 21 G HA3 -0.407 3.554 3.960 0.001 0.000 0.268 21 G C 0.895 175.845 174.900 0.082 0.000 0.975 21 G CA 0.733 45.862 45.100 0.049 0.000 0.648 21 G HN 0.360 nan 8.290 nan 0.000 0.538 22 L N 0.309 121.595 121.223 0.104 0.000 1.989 22 L HA -0.083 4.258 4.340 0.001 0.000 0.211 22 L C 0.605 177.575 176.870 0.167 0.000 1.071 22 L CA 2.296 57.253 54.840 0.196 0.000 0.749 22 L CB -1.373 40.810 42.059 0.207 0.000 0.890 22 L HN 0.216 nan 8.230 nan 0.000 0.431 23 P HA -0.183 nan 4.420 nan 0.000 0.215 23 P C 1.261 178.576 177.300 0.024 0.000 1.157 23 P CA 1.315 64.437 63.100 0.036 0.000 0.874 23 P CB 0.071 31.789 31.700 0.030 0.000 0.790 24 E N -0.164 120.061 120.200 0.042 0.000 2.058 24 E HA -0.195 4.155 4.350 0.001 0.000 0.194 24 E C 1.960 178.589 176.600 0.049 0.000 0.997 24 E CA 1.333 57.755 56.400 0.036 0.000 0.801 24 E CB -0.520 29.202 29.700 0.037 0.000 0.746 24 E HN 0.228 nan 8.360 nan 0.000 0.450 25 K N 0.353 120.809 120.400 0.094 0.000 2.032 25 K HA -0.122 4.199 4.320 0.001 0.000 0.209 25 K C 2.138 178.793 176.600 0.092 0.000 1.048 25 K CA 1.139 57.512 56.287 0.143 0.000 0.927 25 K CB -0.244 32.427 32.500 0.285 0.000 0.712 25 K HN 0.121 nan 8.250 nan 0.000 0.441 26 R N 0.703 121.181 120.500 -0.037 0.000 2.127 26 R HA -0.142 4.199 4.340 0.001 0.000 0.238 26 R C 2.392 178.656 176.300 -0.061 0.000 1.134 26 R CA 0.908 56.885 56.100 -0.205 0.000 0.975 26 R CB -0.455 29.646 30.300 -0.331 0.000 0.865 26 R HN 0.114 nan 8.270 nan 0.000 0.447 27 L N 1.324 122.532 121.223 -0.024 0.000 2.005 27 L HA -0.135 4.205 4.340 0.001 0.000 0.207 27 L C 2.361 179.242 176.870 0.019 0.000 1.072 27 L CA 1.644 56.478 54.840 -0.009 0.000 0.744 27 L CB -0.250 41.804 42.059 -0.010 0.000 0.895 27 L HN -0.016 nan 8.230 nan 0.000 0.433 28 R N -0.217 120.303 120.500 0.035 0.000 2.103 28 R HA -0.108 4.233 4.340 0.001 0.000 0.242 28 R C 2.155 178.501 176.300 0.075 0.000 1.142 28 R CA 1.392 57.520 56.100 0.047 0.000 0.960 28 R CB -1.704 28.623 30.300 0.046 0.000 0.858 28 R HN 0.546 nan 8.270 nan 0.000 0.439 29 G N 1.291 110.156 108.800 0.108 0.000 2.394 29 G HA2 -0.234 3.727 3.960 0.001 0.000 0.215 29 G HA3 -0.234 3.727 3.960 0.001 0.000 0.215 29 G C 1.515 176.565 174.900 0.251 0.000 1.165 29 G CA 0.337 45.570 45.100 0.222 0.000 0.784 29 G HN 0.203 nan 8.290 nan 0.000 0.535 30 K N 0.241 120.707 120.400 0.109 0.000 2.283 30 K HA 0.058 4.379 4.320 0.001 0.000 0.202 30 K C 2.644 179.280 176.600 0.060 0.000 1.048 30 K CA 1.034 57.334 56.287 0.023 0.000 0.948 30 K CB -0.346 32.143 32.500 -0.017 0.000 0.742 30 K HN 0.255 nan 8.250 nan 0.000 0.458 31 T N 0.685 115.282 114.554 0.072 0.000 2.732 31 T HA -0.038 4.313 4.350 0.001 0.000 0.261 31 T C 1.653 176.448 174.700 0.159 0.000 1.040 31 T CA 1.088 63.242 62.100 0.091 0.000 1.145 31 T CB -0.164 68.737 68.868 0.055 0.000 0.866 31 T HN 0.069 nan 8.240 nan 0.000 0.427 32 L N 0.855 122.156 121.223 0.130 0.000 2.083 32 L HA -0.030 4.311 4.340 0.001 0.000 0.209 32 L C 2.659 179.616 176.870 0.145 0.000 1.083 32 L CA 1.140 56.053 54.840 0.121 0.000 0.752 32 L CB -0.573 41.528 42.059 0.069 0.000 0.899 32 L HN 0.306 nan 8.230 nan 0.000 0.433 33 M N -0.999 118.682 119.600 0.134 0.000 2.117 33 M HA -0.294 4.186 4.480 0.001 0.000 0.262 33 M C 2.446 178.803 176.300 0.094 0.000 1.065 33 M CA 1.969 57.270 55.300 0.001 0.000 1.114 33 M CB -0.297 32.069 32.600 -0.390 0.000 1.361 33 M HN 0.258 nan 8.290 nan 0.000 0.408 34 Y N 0.904 121.224 120.300 0.034 0.000 2.200 34 Y HA -0.210 4.340 4.550 0.001 0.000 0.290 34 Y C 1.992 177.999 175.900 0.179 0.000 1.137 34 Y CA 2.319 60.495 58.100 0.127 0.000 1.163 34 Y CB -0.368 38.151 38.460 0.098 0.000 0.988 34 Y HN 0.360 nan 8.280 nan 0.000 0.518 35 E N -0.356 119.927 120.200 0.138 0.000 2.085 35 E HA -0.227 4.124 4.350 0.001 0.000 0.194 35 E C 1.917 178.514 176.600 -0.004 0.000 0.994 35 E CA 1.645 58.058 56.400 0.022 0.000 0.801 35 E CB -0.471 29.298 29.700 0.116 0.000 0.743 35 E HN 0.542 nan 8.360 nan 0.000 0.453 36 F N 1.416 121.308 119.950 -0.098 0.000 2.075 36 F HA -0.158 4.370 4.527 0.001 0.000 0.297 36 F C 1.692 177.374 175.800 -0.197 0.000 1.113 36 F CA 1.814 59.731 58.000 -0.138 0.000 1.218 36 F CB -0.242 38.672 39.000 -0.142 0.000 0.984 36 F HN 0.005 nan 8.300 nan 0.000 0.472 37 N N -1.611 116.985 118.700 -0.173 0.000 2.244 37 N HA -0.170 4.571 4.740 0.001 0.000 0.183 37 N C 0.955 176.146 175.510 -0.532 0.000 1.016 37 N CA 1.032 53.851 53.050 -0.384 0.000 0.866 37 N CB -0.263 38.002 38.487 -0.370 0.000 0.980 37 N HN 0.395 nan 8.380 nan 0.000 0.430 38 H N -0.177 118.687 119.070 -0.343 0.000 2.539 38 H HA 0.126 4.682 4.556 0.001 0.000 0.269 38 H C 0.430 175.610 175.328 -0.247 0.000 0.980 38 H CA -0.164 55.688 56.048 -0.327 0.000 1.152 38 H CB 0.263 29.717 29.762 -0.513 0.000 1.407 38 H HN 0.089 nan 8.280 nan 0.000 0.564 39 S N 0.507 116.090 115.700 -0.196 0.000 2.549 39 S HA -0.073 4.397 4.470 0.001 0.000 0.283 39 S C 0.179 174.708 174.600 -0.118 0.000 1.320 39 S CA -0.766 57.349 58.200 -0.143 0.000 1.058 39 S CB 0.695 63.770 63.200 -0.208 0.000 0.882 39 S HN 0.394 nan 8.310 nan 0.000 0.498 40 H N 3.763 122.774 119.070 -0.097 0.000 2.815 40 H HA 0.144 4.701 4.556 0.002 0.000 0.350 40 H C -1.616 173.676 175.328 -0.060 0.000 1.080 40 H CA -1.286 54.723 56.048 -0.065 0.000 1.433 40 H CB 1.001 30.742 29.762 -0.035 0.000 1.432 40 H HN 0.465 nan 8.280 nan 0.000 0.592 41 P HA -0.200 nan 4.420 nan 0.000 0.218 41 P C 1.276 178.648 177.300 0.120 0.000 1.150 41 P CA 2.074 65.157 63.100 -0.029 0.000 0.841 41 P CB 0.108 31.761 31.700 -0.078 0.000 0.784 42 S N -1.705 114.148 115.700 0.255 0.000 2.562 42 S HA -0.004 4.466 4.470 0.001 0.000 0.221 42 S C 1.086 175.756 174.600 0.115 0.000 0.975 42 S CA 0.171 58.474 58.200 0.171 0.000 0.918 42 S CB -0.785 62.504 63.200 0.148 0.000 0.772 42 S HN 0.169 nan 8.310 nan 0.000 0.531 43 E N 1.520 121.785 120.200 0.108 0.000 2.676 43 E HA 0.197 4.547 4.350 0.001 0.000 0.318 43 E C 0.690 177.335 176.600 0.075 0.000 1.514 43 E CA -0.272 56.167 56.400 0.066 0.000 1.667 43 E CB -0.163 29.561 29.700 0.039 0.000 1.336 43 E HN 0.272 nan 8.360 nan 0.000 0.492 44 V N 1.327 121.307 119.914 0.110 0.000 2.343 44 V HA -0.292 3.829 4.120 0.001 0.000 0.247 44 V C 1.653 177.840 176.094 0.154 0.000 1.051 44 V CA 1.901 64.301 62.300 0.167 0.000 1.036 44 V CB -0.220 31.701 31.823 0.164 0.000 0.654 44 V HN 0.443 nan 8.190 nan 0.000 0.451 45 E N 0.354 120.618 120.200 0.107 0.000 2.072 45 E HA -0.174 4.177 4.350 0.001 0.000 0.190 45 E C 2.178 178.832 176.600 0.090 0.000 0.982 45 E CA 0.979 57.436 56.400 0.095 0.000 0.803 45 E CB -0.413 29.327 29.700 0.067 0.000 0.755 45 E HN 0.467 nan 8.360 nan 0.000 0.453 46 K N 1.231 121.675 120.400 0.073 0.000 2.057 46 K HA -0.148 4.173 4.320 0.001 0.000 0.207 46 K C 2.120 178.777 176.600 0.095 0.000 1.049 46 K CA 1.190 57.517 56.287 0.067 0.000 0.931 46 K CB -0.029 32.498 32.500 0.046 0.000 0.714 46 K HN 0.013 nan 8.250 nan 0.000 0.440 47 R N 0.545 121.101 120.500 0.093 0.000 2.091 47 R HA -0.141 4.200 4.340 0.001 0.000 0.238 47 R C 2.329 178.765 176.300 0.227 0.000 1.136 47 R CA 1.855 58.043 56.100 0.147 0.000 0.959 47 R CB -0.161 30.140 30.300 0.002 0.000 0.856 47 R HN 0.358 nan 8.270 nan 0.000 0.437 48 E N -0.019 120.287 120.200 0.176 0.000 2.106 48 E HA -0.130 4.221 4.350 0.001 0.000 0.192 48 E C 1.905 178.569 176.600 0.107 0.000 0.984 48 E CA 1.593 58.093 56.400 0.166 0.000 0.806 48 E CB 0.158 29.967 29.700 0.181 0.000 0.750 48 E HN 0.337 nan 8.360 nan 0.000 0.458 49 S N -0.014 115.738 115.700 0.087 0.000 2.496 49 S HA 0.013 4.484 4.470 0.001 0.000 0.224 49 S C 1.907 176.522 174.600 0.025 0.000 0.996 49 S CA 0.173 58.404 58.200 0.051 0.000 0.927 49 S CB -0.048 63.180 63.200 0.046 0.000 0.774 49 S HN 0.147 nan 8.310 nan 0.000 0.524 50 L N 1.058 122.311 121.223 0.050 0.000 2.109 50 L HA 0.155 4.496 4.340 0.001 0.000 0.207 50 L C 2.506 179.271 176.870 -0.175 0.000 1.086 50 L CA 1.211 56.056 54.840 0.008 0.000 0.760 50 L CB -0.364 41.804 42.059 0.182 0.000 0.910 50 L HN 0.425 nan 8.230 nan 0.000 0.437 51 I N -1.518 118.937 120.570 -0.191 0.000 2.676 51 I HA -0.224 3.947 4.170 0.001 0.000 0.259 51 I C 2.290 178.299 176.117 -0.180 0.000 1.194 51 I CA 1.340 62.427 61.300 -0.355 0.000 1.473 51 I CB -0.041 37.852 38.000 -0.178 0.000 1.096 51 I HN 0.054 nan 8.210 nan 0.000 0.443 52 K N 0.625 120.985 120.400 -0.068 0.000 2.103 52 K HA -0.154 4.167 4.320 0.001 0.000 0.204 52 K C 2.057 178.616 176.600 -0.067 0.000 1.052 52 K CA 1.344 57.616 56.287 -0.024 0.000 0.945 52 K CB 0.011 32.516 32.500 0.009 0.000 0.722 52 K HN 0.260 nan 8.250 nan 0.000 0.443 53 E N 0.486 120.626 120.200 -0.100 0.000 2.170 53 E HA -0.072 4.279 4.350 0.001 0.000 0.191 53 E C 1.703 178.202 176.600 -0.169 0.000 0.981 53 E CA 1.007 57.348 56.400 -0.099 0.000 0.830 53 E CB 0.088 29.752 29.700 -0.060 0.000 0.775 53 E HN 0.368 nan 8.360 nan 0.000 0.470 54 M N -1.476 117.932 119.600 -0.320 0.000 2.435 54 M HA 0.203 4.684 4.480 0.001 0.000 0.265 54 M C -0.284 175.671 176.300 -0.576 0.000 1.104 54 M CA 0.409 55.431 55.300 -0.462 0.000 1.140 54 M CB 0.064 32.327 32.600 -0.561 0.000 1.372 54 M HN -0.213 nan 8.290 nan 0.000 0.456 55 F N 1.140 120.892 119.950 -0.331 0.000 2.399 55 F HA 0.623 5.151 4.527 0.001 0.000 0.328 55 F C 1.567 177.180 175.800 -0.310 0.000 1.084 55 F CA -1.039 56.731 58.000 -0.384 0.000 1.053 55 F CB 0.986 39.770 39.000 -0.360 0.000 1.209 55 F HN 0.011 nan 8.300 nan 0.000 0.502 56 A N 1.088 123.804 122.820 -0.174 0.000 1.908 56 A HA 0.013 4.334 4.320 0.001 0.000 0.218 56 A C 0.737 178.235 177.584 -0.143 0.000 1.181 56 A CA 1.675 53.555 52.037 -0.262 0.000 0.627 56 A CB -0.512 18.085 19.000 -0.673 0.000 0.818 56 A HN 0.643 nan 8.150 nan 0.000 0.445 57 T N -0.939 113.530 114.554 -0.143 0.000 3.172 57 T HA 0.525 4.876 4.350 0.001 0.000 0.320 57 T C -1.378 173.292 174.700 -0.049 0.000 1.085 57 T CA -0.345 61.739 62.100 -0.026 0.000 1.052 57 T CB 1.759 70.689 68.868 0.104 0.000 1.107 57 T HN 0.212 nan 8.240 nan 0.000 0.458 58 V N 2.014 121.924 119.914 -0.007 0.000 2.638 58 V HA 0.847 4.968 4.120 0.001 0.000 0.306 58 V C 0.757 176.863 176.094 0.021 0.000 1.052 58 V CA -0.932 61.366 62.300 -0.004 0.000 0.885 58 V CB 1.867 33.728 31.823 0.063 0.000 0.999 58 V HN 0.988 nan 8.190 nan 0.000 0.424 59 G N 1.855 110.667 108.800 0.021 0.000 2.547 59 G HA2 0.456 4.416 3.960 0.001 0.000 0.291 59 G HA3 0.456 4.416 3.960 0.001 0.000 0.291 59 G C -0.167 174.779 174.900 0.077 0.000 1.211 59 G CA -0.345 44.782 45.100 0.044 0.000 0.950 59 G HN 0.868 nan 8.290 nan 0.000 0.504 60 E N -0.728 119.514 120.200 0.071 0.000 2.408 60 E HA -0.020 4.331 4.350 0.001 0.000 0.259 60 E C 0.035 176.700 176.600 0.108 0.000 1.110 60 E CA 0.302 56.751 56.400 0.082 0.000 0.929 60 E CB 0.031 29.766 29.700 0.059 0.000 0.971 60 E HN 0.612 nan 8.360 nan 0.000 0.438 61 N N -0.174 118.597 118.700 0.119 0.000 2.754 61 N HA -0.228 4.512 4.740 0.001 0.000 0.248 61 N C -0.977 174.661 175.510 0.213 0.000 1.093 61 N CA 0.315 53.448 53.050 0.139 0.000 0.699 61 N CB -1.166 37.378 38.487 0.095 0.000 1.016 61 N HN 0.587 nan 8.380 nan 0.000 0.552 62 A N 0.212 123.186 122.820 0.257 0.000 2.322 62 A HA 0.597 4.918 4.320 0.001 0.000 0.269 62 A C -0.366 177.495 177.584 0.462 0.000 1.094 62 A CA -0.147 52.102 52.037 0.354 0.000 0.807 62 A CB 0.785 19.977 19.000 0.319 0.000 1.047 62 A HN 0.440 nan 8.150 nan 0.000 0.487 63 W N 2.210 123.629 121.300 0.199 0.000 3.544 63 W HA 0.479 5.140 4.660 0.001 0.000 0.326 63 W C -2.519 173.988 176.519 -0.020 0.000 1.137 63 W CA -0.354 57.068 57.345 0.129 0.000 1.252 63 W CB 1.595 31.153 29.460 0.162 0.000 1.302 63 W HN 0.516 nan 8.180 nan 0.000 0.467 64 V N 4.501 124.109 119.914 -0.510 0.000 2.378 64 V HA 0.122 4.243 4.120 0.001 0.000 0.288 64 V C -0.071 175.651 176.094 -0.621 0.000 1.016 64 V CA -0.572 61.491 62.300 -0.395 0.000 0.840 64 V CB 1.518 33.339 31.823 -0.003 0.000 0.994 64 V HN 0.488 nan 8.190 nan 0.000 0.431 65 E N 7.788 127.644 120.200 -0.574 0.000 2.217 65 E HA 0.346 4.697 4.350 0.001 0.000 0.279 65 E C -2.491 173.990 176.600 -0.199 0.000 1.068 65 E CA -1.741 54.397 56.400 -0.436 0.000 0.882 65 E CB 1.000 30.384 29.700 -0.527 0.000 1.039 65 E HN 0.414 nan 8.360 nan 0.000 0.418 66 P HA 0.199 nan 4.420 nan 0.000 0.274 66 P C -2.549 174.762 177.300 0.018 0.000 1.246 66 P CA -1.353 61.679 63.100 -0.113 0.000 0.795 66 P CB 0.055 31.484 31.700 -0.452 0.000 1.006 67 P HA 0.193 nan 4.420 nan 0.000 0.276 67 P C -1.051 176.098 177.300 -0.252 0.000 1.252 67 P CA -0.170 62.797 63.100 -0.222 0.000 0.802 67 P CB 0.844 32.346 31.700 -0.330 0.000 1.035 68 V N 2.213 121.895 119.914 -0.387 0.000 2.709 68 V HA 0.513 4.633 4.120 0.001 0.000 0.308 68 V C -1.629 174.107 176.094 -0.597 0.000 1.062 68 V CA -0.663 61.484 62.300 -0.256 0.000 0.901 68 V CB 1.291 33.149 31.823 0.059 0.000 1.003 68 V HN 0.355 nan 8.190 nan 0.000 0.425 69 Y N 7.097 127.395 120.300 -0.003 0.000 2.376 69 Y HA 0.813 5.364 4.550 0.002 0.000 0.340 69 Y C -0.182 175.706 175.900 -0.019 0.000 0.965 69 Y CA -0.884 57.128 58.100 -0.148 0.000 1.078 69 Y CB 1.830 40.250 38.460 -0.066 0.000 1.193 69 Y HN 0.719 nan 8.280 nan 0.000 0.452 70 F N -2.339 117.738 119.950 0.211 0.000 2.715 70 F HA 0.690 5.218 4.527 0.001 0.000 0.318 70 F C 0.217 176.087 175.800 0.116 0.000 1.141 70 F CA -1.308 56.792 58.000 0.167 0.000 0.950 70 F CB 0.944 40.054 39.000 0.183 0.000 1.374 70 F HN 0.199 nan 8.300 nan 0.000 0.477 71 S N -0.756 115.208 115.700 0.441 0.000 2.371 71 S HA 0.082 4.552 4.470 0.001 0.000 0.219 71 S C 0.929 175.578 174.600 0.082 0.000 1.040 71 S CA 1.032 59.349 58.200 0.195 0.000 0.958 71 S CB -0.181 63.149 63.200 0.217 0.000 0.860 71 S HN 0.739 nan 8.310 nan 0.000 0.487 72 Y N -0.443 120.036 120.300 0.298 0.000 2.673 72 Y HA 0.415 4.966 4.550 0.001 0.000 0.278 72 Y C 2.145 178.055 175.900 0.018 0.000 1.127 72 Y CA 0.180 58.383 58.100 0.172 0.000 1.261 72 Y CB -0.337 38.165 38.460 0.071 0.000 1.412 72 Y HN 0.333 nan 8.280 nan 0.000 0.496 73 G N -0.115 108.660 108.800 -0.041 0.000 2.336 73 G HA2 -0.369 3.592 3.960 0.001 0.000 0.233 73 G HA3 -0.369 3.592 3.960 0.001 0.000 0.233 73 G C 1.253 175.988 174.900 -0.275 0.000 1.053 73 G CA 0.754 45.437 45.100 -0.695 0.000 0.625 73 G HN 0.525 nan 8.290 nan 0.000 0.511 74 S N 0.327 115.948 115.700 -0.132 0.000 2.607 74 S HA 0.185 4.655 4.470 0.001 0.000 0.224 74 S C 1.307 175.792 174.600 -0.193 0.000 0.969 74 S CA 1.029 59.148 58.200 -0.136 0.000 0.927 74 S CB 0.051 63.217 63.200 -0.057 0.000 0.772 74 S HN 0.432 nan 8.310 nan 0.000 0.533 75 N N 0.951 119.545 118.700 -0.176 0.000 2.203 75 N HA 0.374 5.115 4.740 0.001 0.000 0.207 75 N C -0.520 174.828 175.510 -0.270 0.000 1.130 75 N CA 0.029 52.971 53.050 -0.179 0.000 0.861 75 N CB 0.477 38.905 38.487 -0.099 0.000 1.005 75 N HN 0.482 nan 8.380 nan 0.000 0.507 76 I N 1.115 121.458 120.570 -0.378 0.000 2.321 76 I HA 0.166 4.337 4.170 0.001 0.000 0.291 76 I C -0.546 175.202 176.117 -0.615 0.000 0.998 76 I CA -0.518 60.539 61.300 -0.405 0.000 1.227 76 I CB 0.643 38.398 38.000 -0.410 0.000 1.368 76 I HN -0.083 nan 8.210 nan 0.000 0.466 77 H N 6.425 125.338 119.070 -0.262 0.000 2.539 77 H HA 0.615 5.172 4.556 0.001 0.000 0.332 77 H C -0.704 174.437 175.328 -0.312 0.000 1.031 77 H CA -0.399 55.507 56.048 -0.237 0.000 1.206 77 H CB 1.468 31.128 29.762 -0.170 0.000 1.446 77 H HN 0.403 nan 8.280 nan 0.000 0.496 78 I N 1.896 122.308 120.570 -0.263 0.000 2.569 78 I HA 0.424 4.595 4.170 0.001 0.000 0.296 78 I C 1.036 177.045 176.117 -0.180 0.000 1.028 78 I CA -0.771 60.305 61.300 -0.373 0.000 1.082 78 I CB 2.238 39.810 38.000 -0.714 0.000 1.264 78 I HN 0.708 nan 8.210 nan 0.000 0.429 79 G N 4.806 113.535 108.800 -0.120 0.000 2.624 79 G HA2 0.400 4.361 3.960 0.001 0.000 0.217 79 G HA3 0.400 4.361 3.960 0.001 0.000 0.217 79 G C -0.019 174.903 174.900 0.037 0.000 1.506 79 G CA -0.586 44.502 45.100 -0.020 0.000 1.072 79 G HN 0.524 nan 8.290 nan 0.000 0.568 80 R N -0.388 120.153 120.500 0.069 0.000 2.500 80 R HA 0.257 4.598 4.340 0.001 0.000 0.277 80 R C -0.257 176.128 176.300 0.142 0.000 1.026 80 R CA -0.187 55.970 56.100 0.095 0.000 1.058 80 R CB 0.409 30.749 30.300 0.065 0.000 1.078 80 R HN 0.659 nan 8.270 nan 0.000 0.509 81 N N 0.231 119.020 118.700 0.149 0.000 2.714 81 N HA -0.263 4.478 4.740 0.001 0.000 0.252 81 N C -1.020 174.626 175.510 0.227 0.000 1.014 81 N CA 0.317 53.460 53.050 0.155 0.000 0.735 81 N CB -1.113 37.427 38.487 0.089 0.000 0.924 81 N HN 0.391 nan 8.380 nan 0.000 0.540 82 F N 1.516 121.536 119.950 0.117 0.000 2.427 82 F HA 0.497 5.025 4.527 0.001 0.000 0.352 82 F C -0.064 175.873 175.800 0.229 0.000 1.100 82 F CA -0.800 57.276 58.000 0.125 0.000 1.191 82 F CB 0.492 39.525 39.000 0.054 0.000 1.128 82 F HN 0.144 nan 8.300 nan 0.000 0.533 83 Y N 5.112 124.999 120.300 -0.688 0.000 2.373 83 Y HA 0.689 5.240 4.550 0.001 0.000 0.336 83 Y C -1.480 173.980 175.900 -0.734 0.000 0.979 83 Y CA -0.911 56.885 58.100 -0.507 0.000 1.080 83 Y CB 1.275 39.630 38.460 -0.176 0.000 1.190 83 Y HN 0.846 nan 8.280 nan 0.000 0.446 84 A N 5.814 127.973 122.820 -1.102 0.000 2.356 84 A HA 0.512 4.833 4.320 0.001 0.000 0.310 84 A C -0.957 176.189 177.584 -0.729 0.000 1.075 84 A CA -0.874 50.738 52.037 -0.708 0.000 0.746 84 A CB 1.089 19.853 19.000 -0.394 0.000 1.221 84 A HN 0.810 nan 8.150 nan 0.000 0.443 85 N N 0.311 118.758 118.700 -0.421 0.000 2.385 85 N HA 0.483 5.224 4.740 0.001 0.000 0.291 85 N C -0.274 175.086 175.510 -0.251 0.000 1.298 85 N CA -0.358 52.461 53.050 -0.384 0.000 0.955 85 N CB -0.069 38.356 38.487 -0.104 0.000 1.096 85 N HN 0.461 nan 8.380 nan 0.000 0.543 86 F N 1.148 121.099 119.950 0.001 0.000 2.589 86 F HA 0.073 4.601 4.527 0.001 0.000 0.352 86 F C 1.420 177.241 175.800 0.036 0.000 1.168 86 F CA -0.019 57.986 58.000 0.009 0.000 1.353 86 F CB -0.192 38.826 39.000 0.030 0.000 1.116 86 F HN 0.381 nan 8.300 nan 0.000 0.608 87 N N 1.153 120.006 118.700 0.255 0.000 2.688 87 N HA -0.231 4.510 4.740 0.001 0.000 0.258 87 N C -1.027 174.603 175.510 0.200 0.000 1.016 87 N CA 0.103 53.293 53.050 0.233 0.000 0.747 87 N CB -0.841 37.784 38.487 0.230 0.000 0.895 87 N HN 0.430 nan 8.380 nan 0.000 0.543 88 L N 0.735 122.054 121.223 0.161 0.000 2.276 88 L HA 0.369 4.710 4.340 0.001 0.000 0.286 88 L C 0.120 177.123 176.870 0.222 0.000 1.061 88 L CA 0.252 55.191 54.840 0.166 0.000 0.807 88 L CB 1.373 43.522 42.059 0.150 0.000 1.177 88 L HN 0.117 nan 8.230 nan 0.000 0.429 89 T N 6.979 121.659 114.554 0.210 0.000 2.779 89 T HA 0.623 4.973 4.350 0.001 0.000 0.280 89 T C -0.255 174.563 174.700 0.196 0.000 0.987 89 T CA -0.117 62.121 62.100 0.231 0.000 0.966 89 T CB 0.697 69.665 68.868 0.166 0.000 0.933 89 T HN 0.458 nan 8.240 nan 0.000 0.442 90 I N 3.151 123.864 120.570 0.239 0.000 2.468 90 I HA 0.290 4.461 4.170 0.001 0.000 0.284 90 I C -0.543 175.714 176.117 0.232 0.000 1.038 90 I CA -1.021 60.402 61.300 0.205 0.000 1.083 90 I CB 1.959 40.070 38.000 0.185 0.000 1.223 90 I HN 0.280 nan 8.210 nan 0.000 0.443 91 V N 5.660 125.681 119.914 0.179 0.000 2.339 91 V HA 0.115 4.236 4.120 0.001 0.000 0.261 91 V C -0.105 176.108 176.094 0.198 0.000 1.058 91 V CA -0.254 62.158 62.300 0.188 0.000 0.897 91 V CB 0.724 32.625 31.823 0.131 0.000 1.052 91 V HN 0.734 nan 8.190 nan 0.000 0.480 92 D N 1.960 122.518 120.400 0.263 0.000 2.590 92 D HA 0.179 4.820 4.640 0.001 0.000 0.280 92 D C 0.182 176.643 176.300 0.268 0.000 1.197 92 D CA -0.629 53.505 54.000 0.223 0.000 0.967 92 D CB 0.878 41.770 40.800 0.152 0.000 0.987 92 D HN 0.443 nan 8.370 nan 0.000 0.508 93 D N -0.114 120.447 120.400 0.267 0.000 2.347 93 D HA -0.030 4.611 4.640 0.001 0.000 0.215 93 D C -0.285 176.040 176.300 0.041 0.000 0.976 93 D CA 0.786 54.904 54.000 0.197 0.000 0.884 93 D CB 0.141 41.153 40.800 0.355 0.000 0.915 93 D HN 0.293 nan 8.370 nan 0.000 0.526 94 Y N -0.356 119.900 120.300 -0.074 0.000 2.728 94 Y HA 0.269 4.819 4.550 0.001 0.000 0.330 94 Y C -0.447 175.425 175.900 -0.047 0.000 1.234 94 Y CA -1.899 56.136 58.100 -0.107 0.000 1.070 94 Y CB 0.799 39.201 38.460 -0.096 0.000 1.300 94 Y HN -0.356 nan 8.280 nan 0.000 0.467 95 T N 2.416 116.638 114.554 -0.554 0.000 2.933 95 T HA 0.383 4.734 4.350 0.001 0.000 0.306 95 T C -0.749 173.855 174.700 -0.159 0.000 1.045 95 T CA 0.353 62.242 62.100 -0.351 0.000 1.143 95 T CB -0.256 68.303 68.868 -0.515 0.000 1.003 95 T HN 0.334 nan 8.240 nan 0.000 0.540 96 V N 4.090 123.967 119.914 -0.061 0.000 2.577 96 V HA 0.462 4.583 4.120 0.001 0.000 0.303 96 V C -0.105 175.966 176.094 -0.038 0.000 1.042 96 V CA -0.867 61.404 62.300 -0.048 0.000 0.872 96 V CB 2.376 34.169 31.823 -0.050 0.000 0.998 96 V HN 1.036 nan 8.190 nan 0.000 0.423 97 T N 5.806 120.330 114.554 -0.049 0.000 2.809 97 T HA 0.704 5.055 4.350 0.001 0.000 0.284 97 T C -0.489 174.169 174.700 -0.070 0.000 0.992 97 T CA -0.248 61.819 62.100 -0.055 0.000 0.957 97 T CB 1.290 70.115 68.868 -0.071 0.000 0.942 97 T HN 0.368 nan 8.240 nan 0.000 0.439 98 I N 2.360 122.862 120.570 -0.113 0.000 2.406 98 I HA 0.541 4.712 4.170 0.001 0.000 0.290 98 I C 1.160 177.237 176.117 -0.066 0.000 0.999 98 I CA -0.771 60.469 61.300 -0.099 0.000 1.124 98 I CB 1.784 39.655 38.000 -0.215 0.000 1.289 98 I HN 0.779 nan 8.210 nan 0.000 0.441 99 G N 4.307 113.106 108.800 -0.002 0.000 2.514 99 G HA2 0.132 4.093 3.960 0.001 0.000 0.245 99 G HA3 0.132 4.093 3.960 0.001 0.000 0.245 99 G C -0.441 174.488 174.900 0.048 0.000 1.488 99 G CA -0.296 44.813 45.100 0.015 0.000 1.063 99 G HN 0.497 nan 8.290 nan 0.000 0.557 100 D N -0.315 120.119 120.400 0.057 0.000 2.264 100 D HA 0.222 4.863 4.640 0.001 0.000 0.249 100 D C 0.154 176.515 176.300 0.102 0.000 1.070 100 D CA 0.021 54.067 54.000 0.076 0.000 0.912 100 D CB 0.737 41.568 40.800 0.052 0.000 1.193 100 D HN 0.411 nan 8.370 nan 0.000 0.427 101 N N -0.592 118.180 118.700 0.119 0.000 2.725 101 N HA -0.165 4.576 4.740 0.001 0.000 0.251 101 N C -0.887 174.705 175.510 0.137 0.000 1.031 101 N CA 0.104 53.220 53.050 0.110 0.000 0.720 101 N CB -0.780 37.747 38.487 0.066 0.000 0.930 101 N HN 0.078 nan 8.380 nan 0.000 0.543 102 V N 0.868 120.910 119.914 0.214 0.000 2.465 102 V HA 0.382 4.503 4.120 0.001 0.000 0.279 102 V C 0.550 176.751 176.094 0.179 0.000 1.045 102 V CA -0.339 62.108 62.300 0.245 0.000 0.938 102 V CB 1.513 33.549 31.823 0.354 0.000 0.986 102 V HN 0.204 nan 8.190 nan 0.000 0.467 103 L N 6.244 127.582 121.223 0.191 0.000 2.325 103 L HA 0.601 4.942 4.340 0.001 0.000 0.281 103 L C -0.674 176.366 176.870 0.284 0.000 1.004 103 L CA -0.069 54.877 54.840 0.177 0.000 0.823 103 L CB 1.428 43.548 42.059 0.102 0.000 1.236 103 L HN 0.500 nan 8.230 nan 0.000 0.415 104 I N 3.486 124.151 120.570 0.157 0.000 2.418 104 I HA 0.516 4.687 4.170 0.001 0.000 0.287 104 I C 0.365 176.588 176.117 0.177 0.000 1.008 104 I CA -0.544 60.860 61.300 0.173 0.000 1.104 104 I CB 1.897 39.949 38.000 0.087 0.000 1.264 104 I HN 0.619 nan 8.210 nan 0.000 0.438 105 A N 8.169 131.148 122.820 0.264 0.000 2.267 105 A HA 0.623 4.943 4.320 0.001 0.000 0.271 105 A C -2.455 175.244 177.584 0.193 0.000 1.131 105 A CA -1.193 51.001 52.037 0.262 0.000 0.818 105 A CB -0.470 18.723 19.000 0.322 0.000 1.118 105 A HN 0.441 nan 8.150 nan 0.000 0.501 106 P HA 0.101 nan 4.420 nan 0.000 0.268 106 P C -0.891 176.546 177.300 0.228 0.000 1.205 106 P CA 0.102 63.353 63.100 0.251 0.000 0.771 106 P CB 0.108 32.017 31.700 0.347 0.000 0.858 107 N N -0.867 117.931 118.700 0.164 0.000 2.610 107 N HA -0.117 4.624 4.740 0.001 0.000 0.271 107 N C -0.937 174.591 175.510 0.029 0.000 1.146 107 N CA 0.509 53.584 53.050 0.040 0.000 0.711 107 N CB -1.586 36.801 38.487 -0.167 0.000 0.883 107 N HN 0.153 nan 8.380 nan 0.000 0.548 108 V N 0.860 120.820 119.914 0.077 0.000 2.769 108 V HA 0.587 4.708 4.120 0.001 0.000 0.312 108 V C 0.459 176.602 176.094 0.080 0.000 1.061 108 V CA -0.306 62.044 62.300 0.083 0.000 0.931 108 V CB 2.484 34.373 31.823 0.109 0.000 1.010 108 V HN 0.402 nan 8.190 nan 0.000 0.433 109 T N 5.076 119.672 114.554 0.070 0.000 2.879 109 T HA 0.651 5.002 4.350 0.001 0.000 0.290 109 T C -1.118 173.630 174.700 0.080 0.000 0.993 109 T CA -0.312 61.833 62.100 0.076 0.000 0.975 109 T CB 1.223 70.121 68.868 0.050 0.000 0.981 109 T HN 0.225 nan 8.240 nan 0.000 0.439 110 L N 2.678 123.957 121.223 0.094 0.000 2.333 110 L HA 0.756 5.097 4.340 0.001 0.000 0.280 110 L C -0.073 176.854 176.870 0.095 0.000 1.004 110 L CA -0.179 54.715 54.840 0.089 0.000 0.820 110 L CB 2.015 44.126 42.059 0.086 0.000 1.247 110 L HN 0.637 nan 8.230 nan 0.000 0.416 111 S N 1.381 117.136 115.700 0.091 0.000 2.677 111 S HA 0.424 4.895 4.470 0.001 0.000 0.283 111 S C 0.471 175.136 174.600 0.108 0.000 1.159 111 S CA -0.410 57.846 58.200 0.094 0.000 1.001 111 S CB 1.391 64.634 63.200 0.071 0.000 1.032 111 S HN 0.471 nan 8.310 nan 0.000 0.487 112 V N 2.346 122.334 119.914 0.124 0.000 3.406 112 V HA 0.356 4.477 4.120 0.001 0.000 0.263 112 V C 0.603 176.794 176.094 0.162 0.000 1.172 112 V CA 0.597 62.999 62.300 0.169 0.000 1.140 112 V CB -0.429 31.500 31.823 0.177 0.000 0.784 112 V HN 0.708 nan 8.190 nan 0.000 0.467 113 T N 1.292 115.879 114.554 0.056 0.000 2.902 113 T HA 0.768 5.118 4.350 0.001 0.000 0.283 113 T C 0.169 174.689 174.700 -0.300 0.000 1.009 113 T CA 0.321 62.345 62.100 -0.127 0.000 1.051 113 T CB 1.427 70.209 68.868 -0.142 0.000 0.999 113 T HN 0.725 nan 8.240 nan 0.000 0.474 114 G N 0.795 109.126 108.800 -0.783 0.000 2.708 114 G HA2 0.604 4.565 3.960 0.001 0.000 0.289 114 G HA3 0.604 4.565 3.960 0.001 0.000 0.289 114 G C -1.829 172.298 174.900 -1.288 0.000 1.416 114 G CA -0.626 43.974 45.100 -0.832 0.000 0.829 114 G HN 0.668 nan 8.290 nan 0.000 0.480 115 H N 0.063 118.868 119.070 -0.441 0.000 2.622 115 H HA 0.441 4.998 4.556 0.001 0.000 0.363 115 H C -2.134 173.279 175.328 0.142 0.000 1.151 115 H CA -1.221 54.705 56.048 -0.204 0.000 1.184 115 H CB 2.463 32.163 29.762 -0.104 0.000 1.643 115 H HN 0.295 nan 8.280 nan 0.000 0.531 116 P HA -0.045 nan 4.420 nan 0.000 0.264 116 P C 1.151 178.590 177.300 0.233 0.000 1.193 116 P CA 0.071 63.369 63.100 0.331 0.000 0.763 116 P CB 1.224 33.067 31.700 0.237 0.000 0.810 117 V N 2.289 122.327 119.914 0.206 0.000 2.392 117 V HA -0.180 3.941 4.120 0.001 0.000 0.249 117 V C 1.555 177.719 176.094 0.116 0.000 1.059 117 V CA 1.513 63.900 62.300 0.145 0.000 1.051 117 V CB -1.251 30.645 31.823 0.122 0.000 0.658 117 V HN 0.680 nan 8.190 nan 0.000 0.455 118 H N 0.268 119.374 119.070 0.060 0.000 2.878 118 H HA 0.039 4.596 4.556 0.002 0.000 0.290 118 H C 1.604 176.923 175.328 -0.016 0.000 1.065 118 H CA 0.220 56.275 56.048 0.011 0.000 1.477 118 H CB 0.627 30.366 29.762 -0.038 0.000 1.484 118 H HN 0.685 nan 8.280 nan 0.000 0.504 119 H N 2.527 121.500 119.070 -0.161 0.000 2.520 119 H HA -0.163 4.393 4.556 0.002 0.000 0.295 119 H C 1.444 176.823 175.328 0.085 0.000 1.096 119 H CA 1.758 57.779 56.048 -0.044 0.000 1.249 119 H CB 0.252 29.949 29.762 -0.108 0.000 1.365 119 H HN 0.523 nan 8.280 nan 0.000 0.556 120 E N 0.700 120.809 120.200 -0.151 0.000 2.046 120 E HA -0.009 4.342 4.350 0.001 0.000 0.190 120 E C 2.007 178.628 176.600 0.035 0.000 0.982 120 E CA 1.132 57.507 56.400 -0.041 0.000 0.800 120 E CB -0.083 29.609 29.700 -0.015 0.000 0.756 120 E HN 0.604 nan 8.360 nan 0.000 0.449 121 L N 0.442 121.710 121.223 0.074 0.000 2.201 121 L HA -0.057 4.284 4.340 0.001 0.000 0.212 121 L C 1.797 178.709 176.870 0.071 0.000 1.105 121 L CA 1.208 56.085 54.840 0.062 0.000 0.775 121 L CB -0.384 41.723 42.059 0.081 0.000 0.913 121 L HN 0.076 nan 8.230 nan 0.000 0.440 122 R N -0.619 119.929 120.500 0.079 0.000 2.609 122 R HA 0.171 4.512 4.340 0.001 0.000 0.326 122 R C 1.203 177.523 176.300 0.034 0.000 1.090 122 R CA -0.221 55.914 56.100 0.059 0.000 1.072 122 R CB -0.115 30.220 30.300 0.057 0.000 1.330 122 R HN 0.107 nan 8.270 nan 0.000 0.572 123 K N 1.321 121.749 120.400 0.046 0.000 2.113 123 K HA -0.135 4.186 4.320 0.001 0.000 0.208 123 K C 0.206 176.817 176.600 0.019 0.000 1.047 123 K CA 2.015 58.329 56.287 0.046 0.000 0.928 123 K CB -0.054 32.476 32.500 0.049 0.000 0.716 123 K HN 0.492 nan 8.250 nan 0.000 0.446 124 N N -0.702 118.006 118.700 0.014 0.000 2.389 124 N HA 0.155 4.896 4.740 0.001 0.000 0.260 124 N C -0.174 175.333 175.510 -0.004 0.000 1.191 124 N CA 0.129 53.182 53.050 0.005 0.000 0.885 124 N CB 1.507 40.002 38.487 0.014 0.000 1.162 124 N HN 0.151 nan 8.380 nan 0.000 0.512 125 G N 0.874 109.660 108.800 -0.023 0.000 2.249 125 G HA2 -0.329 3.631 3.960 0.001 0.000 0.273 125 G HA3 -0.329 3.631 3.960 0.001 0.000 0.273 125 G C -0.187 174.738 174.900 0.042 0.000 1.036 125 G CA 0.026 45.105 45.100 -0.035 0.000 0.824 125 G HN 0.389 nan 8.290 nan 0.000 0.504 126 E N -0.307 119.911 120.200 0.029 0.000 2.415 126 E HA 0.540 4.891 4.350 0.001 0.000 0.262 126 E C 1.200 177.768 176.600 -0.054 0.000 1.038 126 E CA 0.847 57.227 56.400 -0.033 0.000 0.921 126 E CB 0.337 30.041 29.700 0.006 0.000 0.950 126 E HN 0.695 nan 8.360 nan 0.000 0.438 127 M N 0.940 120.305 119.600 -0.391 0.000 2.716 127 M HA 0.640 5.121 4.480 0.001 0.000 0.278 127 M C -1.396 174.574 176.300 -0.549 0.000 1.281 127 M CA -1.289 53.639 55.300 -0.620 0.000 0.814 127 M CB 1.778 33.860 32.600 -0.863 0.000 1.719 127 M HN 0.432 nan 8.290 nan 0.000 0.457 128 Y N -1.895 118.223 120.300 -0.305 0.000 2.504 128 Y HA 0.873 5.424 4.550 0.001 0.000 0.344 128 Y C -1.478 174.402 175.900 -0.033 0.000 1.023 128 Y CA -1.145 56.911 58.100 -0.074 0.000 1.020 128 Y CB 1.555 40.071 38.460 0.092 0.000 1.282 128 Y HN 0.699 nan 8.280 nan 0.000 0.454 129 S N 3.221 118.973 115.700 0.086 0.000 2.502 129 S HA 0.737 5.208 4.470 0.001 0.000 0.304 129 S C -1.692 172.712 174.600 -0.326 0.000 1.097 129 S CA -0.591 57.627 58.200 0.030 0.000 1.045 129 S CB 0.573 63.865 63.200 0.153 0.000 1.019 129 S HN 0.505 nan 8.310 nan 0.000 0.481 130 F N 3.538 123.674 119.950 0.310 0.000 2.553 130 F HA 0.392 4.919 4.527 0.001 0.000 0.335 130 F C -2.334 173.576 175.800 0.184 0.000 1.148 130 F CA -2.182 55.969 58.000 0.252 0.000 0.963 130 F CB 1.607 40.721 39.000 0.190 0.000 1.217 130 F HN 0.285 nan 8.300 nan 0.000 0.441 131 P HA -0.034 nan 4.420 nan 0.000 0.263 131 P C -0.268 177.084 177.300 0.085 0.000 1.168 131 P CA 0.688 63.826 63.100 0.063 0.000 0.759 131 P CB 0.917 32.566 31.700 -0.086 0.000 0.782 132 I N 2.772 123.369 120.570 0.045 0.000 2.412 132 I HA 0.266 4.437 4.170 0.001 0.000 0.296 132 I C 0.359 176.482 176.117 0.010 0.000 0.987 132 I CA -0.119 61.208 61.300 0.046 0.000 1.180 132 I CB 1.580 39.613 38.000 0.055 0.000 1.340 132 I HN 0.192 nan 8.210 nan 0.000 0.455 133 T N 6.442 121.004 114.554 0.014 0.000 2.840 133 T HA 0.539 4.890 4.350 0.001 0.000 0.287 133 T C -0.377 174.331 174.700 0.012 0.000 0.991 133 T CA -0.411 61.688 62.100 -0.000 0.000 0.964 133 T CB 1.061 69.927 68.868 -0.004 0.000 0.954 133 T HN 0.152 nan 8.240 nan 0.000 0.438 134 I N 2.932 123.509 120.570 0.011 0.000 2.362 134 I HA 0.415 4.585 4.170 0.001 0.000 0.289 134 I C 1.239 177.375 176.117 0.033 0.000 0.994 134 I CA -0.510 60.809 61.300 0.032 0.000 1.158 134 I CB 1.044 39.074 38.000 0.050 0.000 1.315 134 I HN 0.748 nan 8.210 nan 0.000 0.451 135 G N 6.335 115.159 108.800 0.039 0.000 2.590 135 G HA2 0.059 4.020 3.960 0.001 0.000 0.276 135 G HA3 0.059 4.020 3.960 0.001 0.000 0.276 135 G C 0.234 175.166 174.900 0.054 0.000 1.337 135 G CA -0.467 44.656 45.100 0.039 0.000 1.030 135 G HN 0.651 nan 8.290 nan 0.000 0.534 136 N N -0.105 118.626 118.700 0.051 0.000 2.493 136 N HA 0.087 4.828 4.740 0.001 0.000 0.275 136 N C 0.165 175.720 175.510 0.075 0.000 1.186 136 N CA -0.029 53.057 53.050 0.061 0.000 0.978 136 N CB 0.568 39.082 38.487 0.045 0.000 1.184 136 N HN 0.606 nan 8.380 nan 0.000 0.487 137 N N -1.697 117.055 118.700 0.086 0.000 2.721 137 N HA -0.176 4.565 4.740 0.001 0.000 0.249 137 N C -1.081 174.507 175.510 0.129 0.000 1.072 137 N CA 0.013 53.120 53.050 0.095 0.000 0.710 137 N CB -1.073 37.457 38.487 0.072 0.000 0.993 137 N HN 0.163 nan 8.380 nan 0.000 0.547 138 V N 0.536 120.539 119.914 0.149 0.000 2.439 138 V HA 0.372 4.493 4.120 0.001 0.000 0.282 138 V C 0.003 176.259 176.094 0.270 0.000 1.039 138 V CA -0.429 61.976 62.300 0.175 0.000 0.913 138 V CB 0.792 32.695 31.823 0.134 0.000 0.983 138 V HN 0.354 nan 8.190 nan 0.000 0.460 139 W N 7.574 128.912 121.300 0.063 0.000 2.362 139 W HA 0.662 5.323 4.660 0.002 0.000 0.316 139 W C -0.959 175.603 176.519 0.071 0.000 1.024 139 W CA -1.774 55.610 57.345 0.066 0.000 1.270 139 W CB 0.823 30.318 29.460 0.058 0.000 1.273 139 W HN 0.400 nan 8.180 nan 0.000 0.424 140 I N 6.855 127.482 120.570 0.095 0.000 2.331 140 I HA 0.417 4.588 4.170 0.001 0.000 0.292 140 I C 1.274 177.295 176.117 -0.159 0.000 0.998 140 I CA -0.585 60.661 61.300 -0.089 0.000 1.267 140 I CB 0.870 38.905 38.000 0.059 0.000 1.386 140 I HN 0.584 nan 8.210 nan 0.000 0.476 141 G N 3.834 112.435 108.800 -0.333 0.000 2.621 141 G HA2 0.205 4.166 3.960 0.001 0.000 0.271 141 G HA3 0.205 4.166 3.960 0.001 0.000 0.271 141 G C -0.138 174.789 174.900 0.045 0.000 1.236 141 G CA -0.394 44.599 45.100 -0.179 0.000 0.958 141 G HN 0.548 nan 8.290 nan 0.000 0.512 142 S N -0.535 115.235 115.700 0.117 0.000 2.572 142 S HA 0.169 4.640 4.470 0.001 0.000 0.279 142 S C 0.648 175.400 174.600 0.254 0.000 1.341 142 S CA 0.048 58.370 58.200 0.204 0.000 1.043 142 S CB -0.015 63.304 63.200 0.199 0.000 0.887 142 S HN 0.733 nan 8.310 nan 0.000 0.516 143 H N -1.781 117.330 119.070 0.068 0.000 3.010 143 H HA -0.157 4.400 4.556 0.001 0.000 0.272 143 H C 0.059 175.411 175.328 0.040 0.000 1.151 143 H CA 0.166 56.247 56.048 0.055 0.000 1.159 143 H CB -1.766 28.023 29.762 0.047 0.000 1.295 143 H HN 0.222 nan 8.280 nan 0.000 0.344 144 V N 1.006 120.997 119.914 0.128 0.000 3.003 144 V HA 0.221 4.342 4.120 0.001 0.000 0.305 144 V C 0.783 176.916 176.094 0.065 0.000 1.078 144 V CA -0.014 62.331 62.300 0.074 0.000 1.083 144 V CB 1.973 33.819 31.823 0.040 0.000 1.039 144 V HN 0.087 nan 8.190 nan 0.000 0.481 145 V N 4.494 124.441 119.914 0.054 0.000 2.577 145 V HA 0.487 4.608 4.120 0.001 0.000 0.303 145 V C -0.560 175.566 176.094 0.053 0.000 1.042 145 V CA -0.390 61.942 62.300 0.053 0.000 0.872 145 V CB 1.764 33.617 31.823 0.050 0.000 0.998 145 V HN 0.622 nan 8.190 nan 0.000 0.423 146 I N 4.495 125.101 120.570 0.060 0.000 2.355 146 I HA 0.375 4.546 4.170 0.001 0.000 0.288 146 I C 0.457 176.617 176.117 0.072 0.000 0.999 146 I CA 0.073 61.410 61.300 0.061 0.000 1.163 146 I CB 1.171 39.208 38.000 0.062 0.000 1.316 146 I HN 0.637 nan 8.210 nan 0.000 0.454 147 N N 6.921 125.666 118.700 0.075 0.000 2.408 147 N HA 0.328 5.069 4.740 0.001 0.000 0.260 147 N C -2.459 173.123 175.510 0.121 0.000 1.242 147 N CA -1.412 51.695 53.050 0.094 0.000 0.959 147 N CB 0.602 39.143 38.487 0.091 0.000 1.201 147 N HN 0.222 nan 8.380 nan 0.000 0.511 148 P HA -0.045 nan 4.420 nan 0.000 0.266 148 P C 0.545 177.977 177.300 0.221 0.000 1.186 148 P CA 0.769 64.021 63.100 0.254 0.000 0.767 148 P CB 0.247 32.195 31.700 0.414 0.000 0.820 149 G N 0.707 109.667 108.800 0.267 0.000 2.205 149 G HA2 -0.276 3.685 3.960 0.001 0.000 0.269 149 G HA3 -0.276 3.685 3.960 0.001 0.000 0.269 149 G C 0.322 175.276 174.900 0.091 0.000 0.977 149 G CA 0.215 45.429 45.100 0.190 0.000 0.652 149 G HN 0.549 nan 8.290 nan 0.000 0.539 150 V N 0.718 120.682 119.914 0.083 0.000 2.963 150 V HA 0.495 4.616 4.120 0.001 0.000 0.306 150 V C 0.831 176.952 176.094 0.044 0.000 1.077 150 V CA 1.021 63.352 62.300 0.052 0.000 1.124 150 V CB 1.494 33.349 31.823 0.053 0.000 0.987 150 V HN 0.345 nan 8.190 nan 0.000 0.487 151 T N 5.268 119.840 114.554 0.030 0.000 2.937 151 T HA 0.522 4.873 4.350 0.001 0.000 0.297 151 T C -0.742 173.972 174.700 0.023 0.000 0.991 151 T CA -0.299 61.816 62.100 0.025 0.000 0.990 151 T CB 0.951 69.829 68.868 0.018 0.000 0.991 151 T HN 0.312 nan 8.240 nan 0.000 0.440 152 I N 2.908 123.494 120.570 0.027 0.000 2.339 152 I HA 0.416 4.586 4.170 0.001 0.000 0.290 152 I C 1.157 177.292 176.117 0.029 0.000 0.994 152 I CA -0.642 60.675 61.300 0.028 0.000 1.191 152 I CB 0.758 38.780 38.000 0.036 0.000 1.343 152 I HN 0.723 nan 8.210 nan 0.000 0.458 153 G N 4.935 113.750 108.800 0.026 0.000 2.594 153 G HA2 0.131 4.092 3.960 0.001 0.000 0.243 153 G HA3 0.131 4.092 3.960 0.001 0.000 0.243 153 G C -0.089 174.832 174.900 0.035 0.000 1.229 153 G CA -0.413 44.703 45.100 0.026 0.000 0.843 153 G HN 0.590 nan 8.290 nan 0.000 0.578 154 D N -0.150 120.270 120.400 0.034 0.000 2.506 154 D HA -0.057 4.584 4.640 0.001 0.000 0.234 154 D C 1.101 177.430 176.300 0.050 0.000 1.143 154 D CA 0.916 54.942 54.000 0.042 0.000 0.871 154 D CB 0.295 41.116 40.800 0.034 0.000 1.190 154 D HN 0.627 nan 8.370 nan 0.000 0.459 155 N N -0.944 117.795 118.700 0.064 0.000 2.936 155 N HA -0.183 4.558 4.740 0.001 0.000 0.236 155 N C -0.519 175.043 175.510 0.086 0.000 0.930 155 N CA 0.720 53.815 53.050 0.075 0.000 0.966 155 N CB -0.623 37.899 38.487 0.059 0.000 1.090 155 N HN 0.198 nan 8.380 nan 0.000 0.592 156 S N 0.177 115.923 115.700 0.076 0.000 2.617 156 S HA 0.526 4.997 4.470 0.001 0.000 0.269 156 S C 0.278 174.924 174.600 0.077 0.000 1.292 156 S CA -0.549 57.690 58.200 0.065 0.000 1.010 156 S CB 2.128 65.352 63.200 0.040 0.000 0.944 156 S HN 0.113 nan 8.310 nan 0.000 0.536 157 V N 3.291 123.227 119.914 0.037 0.000 2.448 157 V HA 0.400 4.521 4.120 0.001 0.000 0.295 157 V C -0.754 175.264 176.094 -0.127 0.000 1.025 157 V CA -0.683 61.594 62.300 -0.039 0.000 0.859 157 V CB 1.515 33.329 31.823 -0.015 0.000 0.988 157 V HN 0.653 nan 8.190 nan 0.000 0.431 158 I N 4.426 124.872 120.570 -0.207 0.000 2.330 158 I HA 0.387 4.558 4.170 0.001 0.000 0.286 158 I C 1.091 177.045 176.117 -0.273 0.000 1.025 158 I CA -0.108 61.090 61.300 -0.171 0.000 1.197 158 I CB 0.821 38.762 38.000 -0.098 0.000 1.358 158 I HN 0.708 nan 8.210 nan 0.000 0.467 159 G N 4.620 113.290 108.800 -0.216 0.000 2.720 159 G HA2 0.288 4.249 3.960 0.001 0.000 0.237 159 G HA3 0.288 4.249 3.960 0.001 0.000 0.237 159 G C 0.362 175.172 174.900 -0.150 0.000 1.239 159 G CA -0.249 44.723 45.100 -0.213 0.000 0.847 159 G HN 0.826 nan 8.290 nan 0.000 0.593 160 A N -0.257 122.492 122.820 -0.118 0.000 2.511 160 A HA 0.528 4.849 4.320 0.001 0.000 0.242 160 A C 1.703 179.279 177.584 -0.013 0.000 1.069 160 A CA 1.160 53.171 52.037 -0.044 0.000 0.763 160 A CB -0.320 18.669 19.000 -0.018 0.000 1.001 160 A HN 2.662 nan 8.150 nan 0.000 0.498 161 G N 1.511 110.330 108.800 0.032 0.000 2.155 161 G HA2 -0.194 3.767 3.960 0.001 0.000 0.257 161 G HA3 -0.194 3.767 3.960 0.001 0.000 0.257 161 G C 0.429 175.349 174.900 0.034 0.000 0.983 161 G CA 0.717 45.848 45.100 0.051 0.000 0.676 161 G HN 2.001 nan 8.290 nan 0.000 0.528 162 S N 0.024 115.733 115.700 0.015 0.000 2.586 162 S HA 0.754 5.225 4.470 0.001 0.000 0.274 162 S C 0.193 174.807 174.600 0.023 0.000 1.281 162 S CA -0.969 57.237 58.200 0.011 0.000 1.035 162 S CB 2.138 65.332 63.200 -0.010 0.000 0.962 162 S HN 0.337 nan 8.310 nan 0.000 0.512 163 I N 2.989 123.573 120.570 0.025 0.000 2.307 163 I HA 0.239 4.410 4.170 0.001 0.000 0.289 163 I C -0.469 175.664 176.117 0.027 0.000 1.021 163 I CA -0.759 60.560 61.300 0.032 0.000 1.224 163 I CB 0.924 38.945 38.000 0.034 0.000 1.376 163 I HN 0.463 nan 8.210 nan 0.000 0.470 164 V N 6.672 126.604 119.914 0.030 0.000 2.368 164 V HA 0.197 4.318 4.120 0.001 0.000 0.266 164 V C 1.283 177.398 176.094 0.035 0.000 1.045 164 V CA -0.167 62.150 62.300 0.028 0.000 0.899 164 V CB 0.759 32.598 31.823 0.027 0.000 1.006 164 V HN 0.902 nan 8.190 nan 0.000 0.470 165 T N 1.034 115.605 114.554 0.029 0.000 2.985 165 T HA 0.340 4.691 4.350 0.001 0.000 0.254 165 T C 0.437 175.149 174.700 0.020 0.000 1.021 165 T CA -0.075 62.044 62.100 0.032 0.000 0.957 165 T CB 0.282 69.168 68.868 0.029 0.000 1.047 165 T HN 0.483 nan 8.240 nan 0.000 0.511 166 K N 1.237 121.646 120.400 0.015 0.000 2.469 166 K HA 0.469 4.790 4.320 0.001 0.000 0.254 166 K C -1.558 175.047 176.600 0.009 0.000 0.939 166 K CA -0.978 55.312 56.287 0.006 0.000 0.812 166 K CB 1.681 34.181 32.500 0.001 0.000 1.301 166 K HN -0.031 nan 8.250 nan 0.000 0.433 167 D N 1.686 122.090 120.400 0.006 0.000 2.548 167 D HA -0.029 4.611 4.640 0.001 0.000 0.231 167 D C -0.191 176.115 176.300 0.009 0.000 1.142 167 D CA 0.588 54.594 54.000 0.009 0.000 0.866 167 D CB 0.402 41.205 40.800 0.005 0.000 1.190 167 D HN 0.194 nan 8.370 nan 0.000 0.469 168 I N 4.087 124.664 120.570 0.012 0.000 2.378 168 I HA 0.244 4.415 4.170 0.001 0.000 0.291 168 I C -2.081 174.043 176.117 0.013 0.000 0.992 168 I CA -2.442 58.865 61.300 0.011 0.000 1.154 168 I CB 1.244 39.251 38.000 0.011 0.000 1.315 168 I HN 0.087 nan 8.210 nan 0.000 0.448 169 P HA 0.251 nan 4.420 nan 0.000 0.272 169 P C -2.689 174.621 177.300 0.017 0.000 1.230 169 P CA -1.314 61.794 63.100 0.012 0.000 0.788 169 P CB -0.260 31.446 31.700 0.010 0.000 0.949 170 P HA 0.075 nan 4.420 nan 0.000 0.274 170 P C -0.389 176.927 177.300 0.026 0.000 1.246 170 P CA -0.042 63.073 63.100 0.025 0.000 0.795 170 P CB -0.114 31.600 31.700 0.024 0.000 1.006 171 N N -2.718 116.003 118.700 0.034 0.000 2.747 171 N HA -0.121 4.620 4.740 0.001 0.000 0.249 171 N C -0.159 175.371 175.510 0.033 0.000 1.107 171 N CA 0.611 53.682 53.050 0.036 0.000 0.707 171 N CB -1.722 36.783 38.487 0.030 0.000 1.054 171 N HN 0.412 nan 8.380 nan 0.000 0.555 172 V N -4.350 115.583 119.914 0.031 0.000 3.007 172 V HA 0.797 4.918 4.120 0.001 0.000 0.311 172 V C 0.143 176.249 176.094 0.021 0.000 1.120 172 V CA -0.986 61.328 62.300 0.024 0.000 0.980 172 V CB 2.389 34.221 31.823 0.015 0.000 1.033 172 V HN -0.161 nan 8.190 nan 0.000 0.429 173 V N 3.224 123.146 119.914 0.015 0.000 2.348 173 V HA 0.793 4.914 4.120 0.001 0.000 0.270 173 V C 0.720 176.806 176.094 -0.013 0.000 1.037 173 V CA 0.417 62.717 62.300 0.000 0.000 0.872 173 V CB 0.599 32.426 31.823 0.007 0.000 1.002 173 V HN 1.356 nan 8.190 nan 0.000 0.464 174 A N 4.431 127.235 122.820 -0.027 0.000 2.340 174 A HA 1.038 5.359 4.320 0.001 0.000 0.331 174 A C -0.061 177.499 177.584 -0.040 0.000 1.140 174 A CA 0.025 52.047 52.037 -0.025 0.000 0.801 174 A CB 1.738 20.727 19.000 -0.017 0.000 1.234 174 A HN 1.467 nan 8.150 nan 0.000 0.469 175 A N 0.020 122.823 122.820 -0.029 0.000 2.564 175 A HA 0.979 5.300 4.320 0.001 0.000 0.291 175 A C 0.052 177.627 177.584 -0.016 0.000 1.102 175 A CA 0.163 52.181 52.037 -0.031 0.000 0.660 175 A CB 0.437 19.415 19.000 -0.037 0.000 1.283 175 A HN 2.918 nan 8.150 nan 0.000 0.430 176 G N -2.138 106.655 108.800 -0.012 0.000 2.555 176 G HA2 0.448 4.408 3.960 0.001 0.000 0.686 176 G HA3 0.448 4.408 3.960 0.001 0.000 0.686 176 G C -1.055 173.847 174.900 0.004 0.000 1.275 176 G CA -0.237 44.861 45.100 -0.003 0.000 0.871 176 G HN 1.859 nan 8.290 nan 0.000 0.603 177 V N 2.905 122.824 119.914 0.008 0.000 2.340 177 V HA 0.534 4.655 4.120 0.001 0.000 0.277 177 V C -1.256 174.845 176.094 0.013 0.000 1.017 177 V CA -0.813 61.495 62.300 0.014 0.000 0.820 177 V CB 1.012 32.845 31.823 0.017 0.000 1.028 177 V HN 0.900 nan 8.190 nan 0.000 0.436 178 P HA 0.271 nan 4.420 nan 0.000 0.277 178 P C 0.123 177.428 177.300 0.009 0.000 1.240 178 P CA -0.403 62.705 63.100 0.014 0.000 0.798 178 P CB 0.906 32.615 31.700 0.015 0.000 0.979 179 C N 3.101 122.406 119.300 0.009 0.000 2.502 179 C HA 0.075 4.536 4.460 0.001 0.000 0.404 179 C C 0.601 175.592 174.990 0.001 0.000 1.409 179 C CA 0.193 59.213 59.018 0.002 0.000 1.648 179 C CB -1.317 26.424 27.740 0.002 0.000 2.571 179 C HN 0.462 nan 8.230 nan 0.000 0.601 180 R N 4.038 124.537 120.500 -0.003 0.000 2.698 180 R HA 0.455 4.796 4.340 0.001 0.000 0.275 180 R C -1.215 175.082 176.300 -0.005 0.000 1.001 180 R CA -0.816 55.283 56.100 -0.002 0.000 0.896 180 R CB 1.516 31.815 30.300 -0.002 0.000 1.218 180 R HN 0.520 nan 8.270 nan 0.000 0.462 181 V N 4.237 124.150 119.914 -0.003 0.000 2.529 181 V HA 0.027 4.148 4.120 0.001 0.000 0.292 181 V C 1.753 177.845 176.094 -0.004 0.000 1.028 181 V CA 0.423 62.722 62.300 -0.002 0.000 1.074 181 V CB 0.594 32.417 31.823 0.000 0.000 0.958 181 V HN 0.757 nan 8.190 nan 0.000 0.481 182 I N 2.937 123.504 120.570 -0.005 0.000 3.939 182 I HA 0.410 4.581 4.170 0.001 0.000 0.313 182 I C 0.729 176.844 176.117 -0.003 0.000 1.274 182 I CA 0.113 61.410 61.300 -0.005 0.000 1.301 182 I CB 0.199 38.194 38.000 -0.009 0.000 1.105 182 I HN 0.771 nan 8.210 nan 0.000 0.427 183 R N 1.297 121.797 120.500 0.001 0.000 3.033 183 R HA 0.315 4.656 4.340 0.001 0.000 0.284 183 R C -1.720 174.586 176.300 0.010 0.000 0.997 183 R CA -0.748 55.354 56.100 0.004 0.000 0.851 183 R CB 0.951 31.252 30.300 0.002 0.000 1.297 183 R HN 0.117 nan 8.270 nan 0.000 0.518 184 E N 1.365 121.572 120.200 0.013 0.000 2.242 184 E HA 0.376 4.727 4.350 0.001 0.000 0.275 184 E C -0.619 175.996 176.600 0.026 0.000 1.002 184 E CA -0.867 55.544 56.400 0.018 0.000 0.841 184 E CB 1.186 30.895 29.700 0.016 0.000 1.109 184 E HN 0.430 nan 8.360 nan 0.000 0.394 185 I N 5.382 125.972 120.570 0.033 0.000 2.436 185 I HA 0.036 4.207 4.170 0.001 0.000 0.289 185 I C 0.868 177.007 176.117 0.037 0.000 1.083 185 I CA 0.078 61.404 61.300 0.043 0.000 1.372 185 I CB -0.079 37.954 38.000 0.055 0.000 1.408 185 I HN 0.571 nan 8.210 nan 0.000 0.516 186 N N 4.581 123.304 118.700 0.037 0.000 2.694 186 N HA 0.224 4.965 4.740 0.001 0.000 0.303 186 N C -0.149 175.382 175.510 0.036 0.000 1.364 186 N CA -0.715 52.357 53.050 0.036 0.000 0.862 186 N CB 0.502 39.010 38.487 0.036 0.000 1.107 186 N HN 0.361 nan 8.380 nan 0.000 0.512 187 D N -1.097 119.332 120.400 0.048 0.000 2.366 187 D HA 0.074 4.715 4.640 0.001 0.000 0.205 187 D C 1.693 178.036 176.300 0.072 0.000 1.022 187 D CA 0.141 54.166 54.000 0.041 0.000 0.868 187 D CB 0.052 40.899 40.800 0.079 0.000 0.953 187 D HN 0.381 nan 8.370 nan 0.000 0.514 188 R N 0.913 121.489 120.500 0.126 0.000 2.148 188 R HA -0.082 4.259 4.340 0.001 0.000 0.227 188 R C 0.418 176.823 176.300 0.174 0.000 1.103 188 R CA 0.938 57.161 56.100 0.205 0.000 0.983 188 R CB 0.141 30.503 30.300 0.103 0.000 0.874 188 R HN 0.086 nan 8.270 nan 0.000 0.451 189 D N 0.131 120.589 120.400 0.097 0.000 2.378 189 D HA -0.086 4.555 4.640 0.001 0.000 0.227 189 D C 1.110 177.443 176.300 0.056 0.000 1.012 189 D CA 0.641 54.703 54.000 0.104 0.000 0.905 189 D CB 0.223 41.076 40.800 0.088 0.000 0.895 189 D HN 0.159 nan 8.370 nan 0.000 0.532 190 K N -0.195 120.158 120.400 -0.078 0.000 2.367 190 K HA 0.016 4.337 4.320 0.001 0.000 0.194 190 K C 1.075 177.452 176.600 -0.371 0.000 1.027 190 K CA 0.280 56.420 56.287 -0.245 0.000 1.075 190 K CB 0.560 32.834 32.500 -0.375 0.000 0.845 190 K HN 0.288 nan 8.250 nan 0.000 0.529 191 H N -2.025 117.141 119.070 0.161 0.000 2.408 191 H HA 0.092 4.649 4.556 0.001 0.000 0.271 191 H C -0.071 175.334 175.328 0.128 0.000 0.957 191 H CA 0.128 56.263 56.048 0.145 0.000 1.170 191 H CB 0.184 30.046 29.762 0.167 0.000 1.458 191 H HN -0.076 nan 8.280 nan 0.000 0.491 192 Y N 2.297 122.708 120.300 0.184 0.000 2.350 192 Y HA 0.045 4.596 4.550 0.001 0.000 0.340 192 Y C 0.859 176.836 175.900 0.128 0.000 1.006 192 Y CA -0.563 57.592 58.100 0.091 0.000 1.166 192 Y CB 0.412 38.895 38.460 0.037 0.000 1.168 192 Y HN 0.167 nan 8.280 nan 0.000 0.502 193 Y N 1.527 121.962 120.300 0.226 0.000 2.396 193 Y HA 0.324 4.875 4.550 0.002 0.000 0.292 193 Y C -0.326 175.760 175.900 0.311 0.000 1.128 193 Y CA -0.718 57.510 58.100 0.214 0.000 1.194 193 Y CB 0.371 38.913 38.460 0.136 0.000 1.124 193 Y HN 0.301 nan 8.280 nan 0.000 0.543 194 F N 1.699 121.553 119.950 -0.160 0.000 2.557 194 F HA 0.551 5.079 4.527 0.001 0.000 0.316 194 F C 0.433 176.283 175.800 0.084 0.000 1.141 194 F CA -1.852 56.162 58.000 0.022 0.000 0.922 194 F CB 1.261 40.283 39.000 0.036 0.000 1.194 194 F HN 0.030 nan 8.300 nan 0.000 0.443 195 K N 2.038 122.041 120.400 -0.663 0.000 1.754 195 K HA -0.304 4.017 4.320 0.001 0.000 0.133 195 K C 0.422 177.025 176.600 0.005 0.000 0.942 195 K CA 2.691 58.698 56.287 -0.466 0.000 0.309 195 K CB -0.839 31.208 32.500 -0.755 0.000 0.695 195 K HN 0.852 nan 8.250 nan 0.000 0.828 196 D N -0.427 120.038 120.400 0.109 0.000 2.358 196 D HA 0.045 4.686 4.640 0.001 0.000 0.224 196 D C -0.314 175.952 176.300 -0.057 0.000 1.123 196 D CA 0.208 54.338 54.000 0.216 0.000 0.833 196 D CB -0.043 40.771 40.800 0.023 0.000 0.946 196 D HN 0.223 nan 8.370 nan 0.000 0.505 197 Y N 1.712 121.878 120.300 -0.224 0.000 2.367 197 Y HA 0.382 4.932 4.550 0.001 0.000 0.342 197 Y C 1.199 176.538 175.900 -0.934 0.000 0.979 197 Y CA -0.516 57.233 58.100 -0.585 0.000 1.161 197 Y CB 0.745 38.725 38.460 -0.800 0.000 1.155 197 Y HN -0.114 nan 8.280 nan 0.000 0.503 198 K N 1.530 121.512 120.400 -0.697 0.000 2.109 198 K HA 0.842 5.163 4.320 0.001 0.000 0.243 198 K C -0.915 175.701 176.600 0.027 0.000 1.006 198 K CA -0.608 55.350 56.287 -0.548 0.000 0.917 198 K CB 1.560 33.716 32.500 -0.573 0.000 1.081 198 K HN 0.587 nan 8.250 nan 0.000 0.468 199 V N 1.307 121.292 119.914 0.119 0.000 2.419 199 V HA 0.279 4.400 4.120 0.001 0.000 0.287 199 V C -0.378 175.782 176.094 0.111 0.000 1.017 199 V CA -0.630 61.777 62.300 0.179 0.000 0.844 199 V CB 1.280 33.225 31.823 0.204 0.000 1.011 199 V HN 0.942 nan 8.190 nan 0.000 0.429 200 E N 4.353 124.597 120.200 0.073 0.000 2.481 200 E HA -0.046 4.304 4.350 0.001 0.000 0.240 200 E C 1.573 178.206 176.600 0.054 0.000 1.193 200 E CA 0.801 57.232 56.400 0.052 0.000 0.955 200 E CB 0.786 30.505 29.700 0.032 0.000 1.006 200 E HN 1.094 nan 8.360 nan 0.000 0.483 201 S N 2.808 118.554 115.700 0.077 0.000 2.406 201 S HA -0.306 4.165 4.470 0.001 0.000 0.242 201 S C 1.239 175.862 174.600 0.038 0.000 1.079 201 S CA 1.581 59.824 58.200 0.071 0.000 1.133 201 S CB -0.847 62.405 63.200 0.087 0.000 1.005 201 S HN 0.574 nan 8.310 nan 0.000 0.443 202 S N 0.000 115.718 115.700 0.029 0.000 2.498 202 S HA 0.000 4.471 4.470 0.001 0.000 0.327 202 S CA 0.000 58.210 58.200 0.017 0.000 1.107 202 S CB 0.000 63.208 63.200 0.013 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517