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 3d0n_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSRLSWGYRE HNGPIHWKEF FPIADGDQQS PIEIKTKEVK YDSSLRPLSI DATA SEQUENCE KYDPSSAKII SNSGHSFNVD FDDTENKSVL RGGPLTGSYR LRQVHLHWGS DATA SEQUENCE ADDHGSEHIV DGVSYAAELH VVHWNSDKYP SFVEAAHEPD GLAVLGVFLQ DATA SEQUENCE IGEPNSQLQK ITDTLDSIKE KGKQTRFTNF DLLSLLPPSW DYWTYPGSLT DATA SEQUENCE VPPLLESVTW IVLKQPINIS SQQLAKFRSL LCTAEGEAAA FLVSNHRPPQ DATA SEQUENCE PLKGRKVRAS FH 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.091 176.300 -0.349 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.681 32.600 0.134 0.000 1.302 1 S N 2.515 117.801 115.700 -0.690 0.000 2.669 1 S HA 0.518 5.010 4.470 0.036 0.000 0.266 1 S C -0.064 173.976 174.600 -0.933 0.000 1.149 1 S CA -0.630 56.718 58.200 -1.419 0.000 0.842 1 S CB 1.267 64.113 63.200 -0.590 0.000 1.160 1 S HN 1.031 nan 8.310 nan 0.000 0.487 2 R N -0.504 119.593 120.500 -0.672 0.000 2.316 2 R HA 0.272 4.634 4.340 0.036 0.000 0.202 2 R C 0.724 177.066 176.300 0.071 0.000 1.029 2 R CA 0.991 56.947 56.100 -0.240 0.000 1.018 2 R CB -0.470 29.749 30.300 -0.134 0.000 0.888 2 R HN 0.715 nan 8.270 nan 0.000 0.471 3 L N -1.641 119.590 121.223 0.014 0.000 2.803 3 L HA 0.226 4.588 4.340 0.036 0.000 0.246 3 L C 0.447 177.350 176.870 0.054 0.000 1.100 3 L CA -0.100 54.789 54.840 0.083 0.000 0.919 3 L CB 1.018 43.086 42.059 0.013 0.000 1.285 3 L HN -0.095 nan 8.230 nan 0.000 0.522 4 S N 1.814 117.514 115.700 -0.000 0.000 2.601 4 S HA 0.441 4.933 4.470 0.036 0.000 0.312 4 S C -1.144 173.480 174.600 0.039 0.000 1.107 4 S CA -0.743 57.427 58.200 -0.050 0.000 1.129 4 S CB 0.307 63.471 63.200 -0.061 0.000 0.982 4 S HN 0.263 nan 8.310 nan 0.000 0.469 5 W N 3.199 124.484 121.300 -0.025 0.000 3.029 5 W HA 0.813 5.507 4.660 0.056 0.000 0.339 5 W C -0.273 176.252 176.519 0.009 0.000 1.198 5 W CA -0.958 56.359 57.345 -0.047 0.000 1.148 5 W CB 0.787 30.076 29.460 -0.285 0.000 1.451 5 W HN 0.733 nan 8.180 nan 0.000 0.564 6 G N 0.118 109.112 108.800 0.323 0.000 2.604 6 G HA2 0.415 4.397 3.960 0.036 0.000 0.242 6 G HA3 0.415 4.397 3.960 0.036 0.000 0.242 6 G C -1.964 172.993 174.900 0.095 0.000 1.208 6 G CA -0.533 44.648 45.100 0.135 0.000 0.912 6 G HN 0.455 nan 8.290 nan 0.000 0.502 7 Y N 0.694 121.144 120.300 0.251 0.000 2.675 7 Y HA 0.429 5.001 4.550 0.036 0.000 0.248 7 Y C 1.508 177.436 175.900 0.047 0.000 1.161 7 Y CA -0.499 57.690 58.100 0.148 0.000 1.203 7 Y CB 0.709 39.235 38.460 0.110 0.000 1.262 7 Y HN 0.047 nan 8.280 nan 0.000 0.544 8 R N 0.191 120.757 120.500 0.111 0.000 2.531 8 R HA 0.173 4.534 4.340 0.036 0.000 0.260 8 R C 0.842 177.165 176.300 0.037 0.000 1.144 8 R CA -0.444 55.696 56.100 0.065 0.000 1.171 8 R CB 0.642 30.970 30.300 0.047 0.000 1.199 8 R HN 0.123 nan 8.270 nan 0.000 0.594 9 E N 0.871 121.150 120.200 0.133 0.000 2.070 9 E HA -0.232 4.140 4.350 0.036 0.000 0.197 9 E C 1.747 178.480 176.600 0.221 0.000 1.004 9 E CA 1.817 58.325 56.400 0.181 0.000 0.805 9 E CB -0.203 29.616 29.700 0.199 0.000 0.744 9 E HN 0.595 nan 8.360 nan 0.000 0.451 10 H N -0.420 118.700 119.070 0.083 0.000 2.535 10 H HA 0.118 4.696 4.556 0.038 0.000 0.273 10 H C 0.588 175.848 175.328 -0.114 0.000 0.983 10 H CA 1.311 57.318 56.048 -0.068 0.000 1.238 10 H CB -0.018 29.717 29.762 -0.044 0.000 1.412 10 H HN 0.261 nan 8.280 nan 0.000 0.562 11 N N 0.419 118.925 118.700 -0.323 0.000 2.240 11 N HA 0.148 4.910 4.740 0.036 0.000 0.240 11 N C 0.747 176.401 175.510 0.239 0.000 1.277 11 N CA 0.137 53.176 53.050 -0.019 0.000 0.873 11 N CB -0.054 38.360 38.487 -0.121 0.000 1.222 11 N HN 0.265 nan 8.380 nan 0.000 0.507 12 G N 1.261 110.154 108.800 0.155 0.000 2.683 12 G HA2 0.252 4.234 3.960 0.036 0.000 0.260 12 G HA3 0.252 4.234 3.960 0.036 0.000 0.260 12 G C -1.426 173.115 174.900 -0.598 0.000 1.238 12 G CA -1.040 44.017 45.100 -0.072 0.000 0.934 12 G HN -0.060 nan 8.290 nan 0.000 0.534 13 P HA -0.187 nan 4.420 nan 0.000 0.218 13 P C 1.962 178.732 177.300 -0.882 0.000 1.154 13 P CA 0.607 62.595 63.100 -1.854 0.000 0.872 13 P CB 0.133 31.103 31.700 -1.216 0.000 0.790 14 I N -1.167 119.072 120.570 -0.551 0.000 2.567 14 I HA -0.220 3.972 4.170 0.036 0.000 0.257 14 I C 1.378 177.294 176.117 -0.335 0.000 1.184 14 I CA 2.011 63.066 61.300 -0.408 0.000 1.451 14 I CB -0.689 37.049 38.000 -0.437 0.000 1.089 14 I HN 0.143 nan 8.210 nan 0.000 0.441 15 H N -1.728 117.304 119.070 -0.065 0.000 2.563 15 H HA -0.045 4.533 4.556 0.036 0.000 0.264 15 H C 1.747 177.280 175.328 0.341 0.000 0.957 15 H CA 0.248 56.377 56.048 0.134 0.000 1.173 15 H CB -0.108 29.763 29.762 0.181 0.000 1.420 15 H HN 0.377 nan 8.280 nan 0.000 0.551 16 W N 2.685 124.094 121.300 0.181 0.000 2.350 16 W HA -0.175 4.500 4.660 0.025 0.000 0.289 16 W C 2.308 178.982 176.519 0.258 0.000 1.215 16 W CA 1.100 58.568 57.345 0.205 0.000 1.236 16 W CB -0.395 29.054 29.460 -0.019 0.000 1.130 16 W HN 0.333 nan 8.180 nan 0.000 0.541 17 K N 0.473 121.082 120.400 0.350 0.000 2.360 17 K HA -0.159 4.183 4.320 0.036 0.000 0.201 17 K C 1.416 178.092 176.600 0.125 0.000 1.046 17 K CA 1.692 58.103 56.287 0.207 0.000 0.945 17 K CB -0.642 31.919 32.500 0.102 0.000 0.750 17 K HN 0.122 nan 8.250 nan 0.000 0.464 18 E N -0.110 120.181 120.200 0.153 0.000 2.204 18 E HA -0.119 4.253 4.350 0.036 0.000 0.195 18 E C 0.605 176.916 176.600 -0.481 0.000 0.990 18 E CA 1.174 57.512 56.400 -0.103 0.000 0.821 18 E CB -0.022 29.695 29.700 0.027 0.000 0.750 18 E HN 0.445 nan 8.360 nan 0.000 0.477 19 F N -2.175 117.740 119.950 -0.058 0.000 2.817 19 F HA 0.248 4.794 4.527 0.032 0.000 0.333 19 F C -0.141 175.218 175.800 -0.735 0.000 1.085 19 F CA -0.327 57.446 58.000 -0.379 0.000 1.170 19 F CB 0.939 39.650 39.000 -0.482 0.000 1.066 19 F HN -0.177 nan 8.300 nan 0.000 0.564 20 F N 0.610 120.632 119.950 0.120 0.000 2.686 20 F HA 0.407 4.948 4.527 0.024 0.000 0.365 20 F C -2.024 173.791 175.800 0.025 0.000 1.196 20 F CA -2.417 55.603 58.000 0.033 0.000 1.198 20 F CB 0.702 39.673 39.000 -0.048 0.000 1.454 20 F HN -0.224 nan 8.300 nan 0.000 0.539 21 P HA -0.232 nan 4.420 nan 0.000 0.217 21 P C 1.999 179.345 177.300 0.077 0.000 1.151 21 P CA 1.179 64.316 63.100 0.060 0.000 0.849 21 P CB 0.332 32.041 31.700 0.015 0.000 0.787 22 I N -0.599 120.028 120.570 0.095 0.000 2.850 22 I HA -0.162 4.030 4.170 0.036 0.000 0.266 22 I C 1.829 177.991 176.117 0.074 0.000 1.257 22 I CA 0.480 61.824 61.300 0.073 0.000 1.465 22 I CB -0.989 37.052 38.000 0.067 0.000 1.091 22 I HN -0.155 nan 8.210 nan 0.000 0.467 23 A N -0.487 122.396 122.820 0.105 0.000 2.024 23 A HA -0.189 4.153 4.320 0.036 0.000 0.220 23 A C 1.677 179.300 177.584 0.065 0.000 1.164 23 A CA 1.925 54.026 52.037 0.105 0.000 0.643 23 A CB -0.516 18.585 19.000 0.169 0.000 0.806 23 A HN 0.497 nan 8.150 nan 0.000 0.451 24 D N -0.260 120.171 120.400 0.051 0.000 2.463 24 D HA 0.230 4.892 4.640 0.036 0.000 0.224 24 D C 0.964 177.281 176.300 0.027 0.000 1.174 24 D CA 0.445 54.462 54.000 0.029 0.000 0.829 24 D CB 0.026 40.838 40.800 0.019 0.000 0.993 24 D HN 0.376 nan 8.370 nan 0.000 0.497 25 G N 0.328 109.150 108.800 0.037 0.000 2.631 25 G HA2 -0.031 3.950 3.960 0.036 0.000 0.271 25 G HA3 -0.031 3.950 3.960 0.036 0.000 0.271 25 G C 0.650 175.572 174.900 0.036 0.000 1.302 25 G CA -0.259 44.863 45.100 0.037 0.000 1.002 25 G HN -0.050 nan 8.290 nan 0.000 0.519 26 D N -0.734 119.690 120.400 0.039 0.000 2.350 26 D HA 0.032 4.694 4.640 0.036 0.000 0.213 26 D C 0.871 177.209 176.300 0.062 0.000 1.031 26 D CA 0.687 54.712 54.000 0.042 0.000 0.861 26 D CB 0.606 41.428 40.800 0.036 0.000 0.926 26 D HN 0.413 nan 8.370 nan 0.000 0.520 27 Q N 0.790 120.637 119.800 0.077 0.000 2.506 27 Q HA 0.158 4.520 4.340 0.036 0.000 0.380 27 Q C -0.397 175.687 176.000 0.140 0.000 0.867 27 Q CA -0.306 55.569 55.803 0.119 0.000 1.093 27 Q CB 1.255 30.061 28.738 0.115 0.000 1.388 27 Q HN 0.006 nan 8.270 nan 0.000 0.400 28 Q N 0.499 120.367 119.800 0.113 0.000 2.260 28 Q HA 0.478 4.839 4.340 0.036 0.000 0.242 28 Q C -0.285 175.790 176.000 0.124 0.000 0.932 28 Q CA 0.053 55.919 55.803 0.106 0.000 0.891 28 Q CB 1.997 30.770 28.738 0.059 0.000 1.222 28 Q HN 0.173 nan 8.270 nan 0.000 0.453 29 S N 2.019 117.786 115.700 0.112 0.000 2.599 29 S HA 0.665 5.156 4.470 0.036 0.000 0.294 29 S C -2.349 172.198 174.600 -0.088 0.000 1.094 29 S CA -1.127 57.082 58.200 0.016 0.000 0.931 29 S CB 2.084 65.313 63.200 0.048 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.546 nan 4.420 nan 0.000 0.293 30 P C -0.845 176.241 177.300 -0.357 0.000 1.304 30 P CA -0.554 62.174 63.100 -0.620 0.000 0.767 30 P CB 0.442 31.598 31.700 -0.907 0.000 1.247 31 I N -4.963 115.384 120.570 -0.370 0.000 3.279 31 I HA 0.572 4.764 4.170 0.036 0.000 0.315 31 I C -0.645 175.377 176.117 -0.158 0.000 1.187 31 I CA -1.422 59.733 61.300 -0.241 0.000 0.953 31 I CB 2.386 40.162 38.000 -0.373 0.000 1.279 31 I HN 0.196 nan 8.210 nan 0.000 0.465 32 E N 2.403 122.514 120.200 -0.148 0.000 2.227 32 E HA 0.469 4.841 4.350 0.036 0.000 0.282 32 E C -1.223 175.276 176.600 -0.169 0.000 1.015 32 E CA -0.719 55.612 56.400 -0.114 0.000 0.823 32 E CB 1.347 30.988 29.700 -0.098 0.000 1.081 32 E HN 0.544 nan 8.360 nan 0.000 0.396 33 I N 5.385 125.841 120.570 -0.189 0.000 2.291 33 I HA 0.164 4.356 4.170 0.036 0.000 0.290 33 I C -0.072 175.870 176.117 -0.292 0.000 1.050 33 I CA -0.343 60.761 61.300 -0.327 0.000 1.245 33 I CB 0.755 38.420 38.000 -0.558 0.000 1.405 33 I HN 0.267 nan 8.210 nan 0.000 0.478 34 K N 4.780 125.050 120.400 -0.218 0.000 2.268 34 K HA 0.182 4.524 4.320 0.036 0.000 0.276 34 K C 1.295 177.823 176.600 -0.120 0.000 1.080 34 K CA -0.228 55.974 56.287 -0.141 0.000 0.910 34 K CB 1.214 33.657 32.500 -0.096 0.000 1.163 34 K HN 0.663 nan 8.250 nan 0.000 0.465 35 T N -0.113 114.392 114.554 -0.082 0.000 2.897 35 T HA -0.231 4.141 4.350 0.036 0.000 0.271 35 T C 1.581 176.302 174.700 0.036 0.000 1.084 35 T CA 1.215 63.328 62.100 0.022 0.000 1.123 35 T CB -0.133 68.817 68.868 0.137 0.000 0.865 35 T HN 0.633 nan 8.240 nan 0.000 0.496 36 K N 1.191 121.595 120.400 0.008 0.000 2.217 36 K HA 0.016 4.357 4.320 0.036 0.000 0.202 36 K C 1.863 178.465 176.600 0.004 0.000 1.051 36 K CA 1.251 57.545 56.287 0.012 0.000 0.952 36 K CB -0.058 32.443 32.500 0.001 0.000 0.736 36 K HN 0.400 nan 8.250 nan 0.000 0.453 37 E N 1.112 121.303 120.200 -0.015 0.000 2.474 37 E HA 0.091 4.463 4.350 0.036 0.000 0.195 37 E C -0.508 176.085 176.600 -0.011 0.000 1.039 37 E CA -0.293 56.096 56.400 -0.019 0.000 0.881 37 E CB 0.912 30.588 29.700 -0.039 0.000 0.970 37 E HN 0.028 nan 8.360 nan 0.000 0.486 38 V N 2.026 121.941 119.914 0.002 0.000 2.649 38 V HA 0.103 4.245 4.120 0.036 0.000 0.292 38 V C 0.140 176.265 176.094 0.052 0.000 1.055 38 V CA 0.102 62.423 62.300 0.036 0.000 1.023 38 V CB 1.209 33.087 31.823 0.092 0.000 0.992 38 V HN 0.036 nan 8.190 nan 0.000 0.480 39 K N 3.801 124.233 120.400 0.052 0.000 2.376 39 K HA 0.368 4.709 4.320 0.036 0.000 0.257 39 K C -0.984 175.629 176.600 0.023 0.000 0.939 39 K CA -0.695 55.615 56.287 0.037 0.000 0.809 39 K CB 2.034 34.544 32.500 0.015 0.000 1.121 39 K HN 0.696 nan 8.250 nan 0.000 0.425 40 Y N 2.469 122.706 120.300 -0.105 0.000 2.526 40 Y HA 0.010 4.582 4.550 0.037 0.000 0.330 40 Y C -0.312 175.501 175.900 -0.146 0.000 1.156 40 Y CA 0.285 58.278 58.100 -0.179 0.000 1.419 40 Y CB 0.691 39.017 38.460 -0.224 0.000 1.250 40 Y HN 0.510 nan 8.280 nan 0.000 0.540 41 D N 4.114 124.006 120.400 -0.846 0.000 2.469 41 D HA 0.099 4.760 4.640 0.036 0.000 0.251 41 D C 0.463 176.207 176.300 -0.927 0.000 1.173 41 D CA -0.140 53.439 54.000 -0.702 0.000 0.882 41 D CB 1.295 41.916 40.800 -0.299 0.000 1.129 41 D HN 0.660 nan 8.370 nan 0.000 0.549 42 S N 1.585 116.692 115.700 -0.988 0.000 2.500 42 S HA -0.176 4.316 4.470 0.036 0.000 0.239 42 S C 1.684 176.144 174.600 -0.233 0.000 0.989 42 S CA 1.127 58.993 58.200 -0.556 0.000 0.951 42 S CB -0.291 62.761 63.200 -0.247 0.000 0.759 42 S HN 0.369 nan 8.310 nan 0.000 0.523 43 S N 0.985 116.561 115.700 -0.207 0.000 2.489 43 S HA 0.235 4.726 4.470 0.036 0.000 0.228 43 S C 0.653 175.221 174.600 -0.053 0.000 0.995 43 S CA -0.383 57.760 58.200 -0.096 0.000 0.934 43 S CB -0.745 62.410 63.200 -0.076 0.000 0.771 43 S HN 0.518 nan 8.310 nan 0.000 0.522 44 L N 2.346 123.525 121.223 -0.074 0.000 2.453 44 L HA 0.277 4.639 4.340 0.036 0.000 0.272 44 L C 0.794 177.709 176.870 0.075 0.000 1.182 44 L CA -0.157 54.701 54.840 0.029 0.000 0.858 44 L CB 0.430 42.502 42.059 0.022 0.000 1.120 44 L HN 0.225 nan 8.230 nan 0.000 0.474 45 R N 3.092 123.675 120.500 0.139 0.000 2.674 45 R HA 0.474 4.836 4.340 0.036 0.000 0.266 45 R C -2.379 174.054 176.300 0.222 0.000 1.016 45 R CA -1.817 54.363 56.100 0.133 0.000 1.062 45 R CB 0.584 30.931 30.300 0.079 0.000 1.142 45 R HN 0.338 nan 8.270 nan 0.000 0.517 46 P HA 0.058 nan 4.420 nan 0.000 0.272 46 P C -0.633 176.786 177.300 0.199 0.000 1.230 46 P CA -0.152 63.093 63.100 0.241 0.000 0.788 46 P CB 0.506 32.310 31.700 0.173 0.000 0.949 47 L N 0.911 122.273 121.223 0.231 0.000 2.397 47 L HA 0.302 4.664 4.340 0.036 0.000 0.271 47 L C 0.785 177.715 176.870 0.100 0.000 1.148 47 L CA 0.203 55.057 54.840 0.024 0.000 0.825 47 L CB 0.606 42.564 42.059 -0.168 0.000 1.117 47 L HN 0.341 nan 8.230 nan 0.000 0.456 48 S N 4.161 119.834 115.700 -0.045 0.000 2.669 48 S HA 0.650 5.141 4.470 0.036 0.000 0.315 48 S C -0.683 173.822 174.600 -0.159 0.000 1.106 48 S CA -0.559 57.639 58.200 -0.003 0.000 1.107 48 S CB 0.189 63.383 63.200 -0.009 0.000 0.990 48 S HN 0.418 nan 8.310 nan 0.000 0.471 49 I N 4.816 125.265 120.570 -0.202 0.000 2.509 49 I HA 0.542 4.734 4.170 0.036 0.000 0.293 49 I C -0.575 175.336 176.117 -0.343 0.000 1.020 49 I CA -0.847 60.175 61.300 -0.462 0.000 1.088 49 I CB 2.267 39.720 38.000 -0.912 0.000 1.267 49 I HN 0.572 nan 8.210 nan 0.000 0.430 50 K N 5.995 126.160 120.400 -0.391 0.000 2.601 50 K HA 0.489 4.831 4.320 0.036 0.000 0.249 50 K C -2.065 174.482 176.600 -0.088 0.000 0.966 50 K CA -0.703 55.470 56.287 -0.189 0.000 0.827 50 K CB 1.256 33.718 32.500 -0.065 0.000 1.178 50 K HN 0.579 nan 8.250 nan 0.000 0.437 51 Y N 2.003 122.285 120.300 -0.030 0.000 2.338 51 Y HA 0.166 4.737 4.550 0.035 0.000 0.328 51 Y C -0.454 175.445 175.900 -0.001 0.000 0.965 51 Y CA -1.321 56.754 58.100 -0.042 0.000 1.208 51 Y CB 1.824 40.232 38.460 -0.087 0.000 1.132 51 Y HN 0.676 nan 8.280 nan 0.000 0.469 52 D N 5.734 126.244 120.400 0.185 0.000 2.343 52 D HA 0.121 4.783 4.640 0.036 0.000 0.255 52 D C -1.934 174.454 176.300 0.147 0.000 1.187 52 D CA -2.090 51.989 54.000 0.132 0.000 0.875 52 D CB 1.950 42.816 40.800 0.110 0.000 1.136 52 D HN 0.269 nan 8.370 nan 0.000 0.469 53 P HA -0.124 nan 4.420 nan 0.000 0.221 53 P C 1.107 178.478 177.300 0.119 0.000 1.145 53 P CA 0.989 64.154 63.100 0.109 0.000 0.795 53 P CB 0.181 31.921 31.700 0.066 0.000 0.775 54 S N -2.718 113.044 115.700 0.103 0.000 2.562 54 S HA 0.050 4.542 4.470 0.036 0.000 0.221 54 S C 1.825 176.496 174.600 0.119 0.000 0.975 54 S CA 0.487 58.738 58.200 0.085 0.000 0.918 54 S CB -0.951 62.287 63.200 0.063 0.000 0.772 54 S HN -0.032 nan 8.310 nan 0.000 0.531 55 S N 1.969 117.785 115.700 0.193 0.000 2.402 55 S HA 0.299 4.791 4.470 0.036 0.000 0.229 55 S C 1.165 175.930 174.600 0.275 0.000 1.021 55 S CA 0.620 58.986 58.200 0.276 0.000 0.974 55 S CB -0.512 62.905 63.200 0.363 0.000 0.800 55 S HN 0.841 nan 8.310 nan 0.000 0.484 56 A N 1.452 124.368 122.820 0.161 0.000 2.477 56 A HA 0.354 4.696 4.320 0.036 0.000 0.246 56 A C 1.008 178.520 177.584 -0.120 0.000 1.078 56 A CA -0.016 51.833 52.037 -0.314 0.000 0.770 56 A CB 0.342 19.273 19.000 -0.116 0.000 1.011 56 A HN 0.140 nan 8.150 nan 0.000 0.494 57 K N 1.243 121.553 120.400 -0.150 0.000 2.485 57 K HA 0.389 4.731 4.320 0.036 0.000 0.200 57 K C -0.116 176.480 176.600 -0.007 0.000 1.352 57 K CA 0.841 57.104 56.287 -0.040 0.000 0.953 57 K CB 0.325 32.818 32.500 -0.012 0.000 1.387 57 K HN 0.720 nan 8.250 nan 0.000 0.512 58 I N 1.018 121.567 120.570 -0.034 0.000 2.802 58 I HA 0.399 4.590 4.170 0.036 0.000 0.298 58 I C -1.212 174.859 176.117 -0.075 0.000 1.176 58 I CA -0.941 60.352 61.300 -0.013 0.000 1.025 58 I CB 3.112 41.101 38.000 -0.018 0.000 1.243 58 I HN -0.121 nan 8.210 nan 0.000 0.424 59 I N 4.255 124.761 120.570 -0.106 0.000 2.465 59 I HA 0.623 4.815 4.170 0.036 0.000 0.291 59 I C -0.526 175.532 176.117 -0.098 0.000 1.014 59 I CA 0.161 61.326 61.300 -0.224 0.000 1.093 59 I CB 1.453 39.086 38.000 -0.612 0.000 1.267 59 I HN 0.802 nan 8.210 nan 0.000 0.431 60 S N 5.082 120.766 115.700 -0.027 0.000 2.651 60 S HA 0.491 4.983 4.470 0.036 0.000 0.279 60 S C -1.131 173.500 174.600 0.052 0.000 1.148 60 S CA -0.930 57.270 58.200 0.000 0.000 0.837 60 S CB 1.701 64.897 63.200 -0.007 0.000 1.138 60 S HN 0.628 nan 8.310 nan 0.000 0.478 61 N N 0.962 119.681 118.700 0.031 0.000 2.457 61 N HA 0.277 5.038 4.740 0.036 0.000 0.250 61 N C 0.866 176.365 175.510 -0.018 0.000 0.982 61 N CA -0.118 52.960 53.050 0.046 0.000 0.941 61 N CB 1.504 40.011 38.487 0.033 0.000 1.120 61 N HN 0.737 nan 8.380 nan 0.000 0.505 62 S N 2.062 117.743 115.700 -0.032 0.000 2.527 62 S HA 0.168 4.659 4.470 0.036 0.000 0.222 62 S C 1.341 175.760 174.600 -0.303 0.000 0.985 62 S CA 0.634 58.772 58.200 -0.104 0.000 0.921 62 S CB -0.068 63.115 63.200 -0.029 0.000 0.772 62 S HN 0.815 nan 8.310 nan 0.000 0.529 63 G N 0.847 109.489 108.800 -0.262 0.000 2.234 63 G HA2 -0.259 3.722 3.960 0.036 0.000 0.235 63 G HA3 -0.259 3.722 3.960 0.036 0.000 0.235 63 G C 0.502 175.144 174.900 -0.430 0.000 0.997 63 G CA 0.377 45.244 45.100 -0.389 0.000 0.623 63 G HN 0.689 nan 8.290 nan 0.000 0.514 64 H N -0.426 118.592 119.070 -0.086 0.000 2.885 64 H HA 0.638 5.219 4.556 0.041 0.000 0.260 64 H C 1.009 176.275 175.328 -0.102 0.000 0.985 64 H CA 0.817 56.847 56.048 -0.029 0.000 1.210 64 H CB 1.156 30.900 29.762 -0.030 0.000 1.466 64 H HN 0.539 nan 8.280 nan 0.000 0.493 65 S N -0.419 115.278 115.700 -0.004 0.000 2.631 65 S HA 0.224 4.716 4.470 0.036 0.000 0.267 65 S C -1.854 172.805 174.600 0.097 0.000 1.096 65 S CA -0.917 57.255 58.200 -0.045 0.000 0.911 65 S CB -0.352 62.645 63.200 -0.338 0.000 1.175 65 S HN 0.185 nan 8.310 nan 0.000 0.478 66 F N 1.781 121.843 119.950 0.187 0.000 2.425 66 F HA 0.796 5.347 4.527 0.040 0.000 0.331 66 F C -0.253 175.587 175.800 0.065 0.000 1.085 66 F CA -0.685 57.380 58.000 0.107 0.000 1.028 66 F CB 0.555 39.631 39.000 0.126 0.000 1.177 66 F HN 0.553 nan 8.300 nan 0.000 0.487 67 N N 1.757 120.578 118.700 0.202 0.000 2.399 67 N HA 0.515 5.277 4.740 0.036 0.000 0.280 67 N C -1.783 173.814 175.510 0.145 0.000 1.008 67 N CA -0.887 52.233 53.050 0.117 0.000 0.894 67 N CB 2.449 40.966 38.487 0.050 0.000 1.273 67 N HN 0.450 nan 8.380 nan 0.000 0.486 68 V N 2.569 122.579 119.914 0.160 0.000 2.350 68 V HA 0.208 4.350 4.120 0.036 0.000 0.276 68 V C -0.404 175.672 176.094 -0.030 0.000 1.028 68 V CA -0.478 61.791 62.300 -0.051 0.000 0.860 68 V CB 0.949 32.716 31.823 -0.094 0.000 0.990 68 V HN 0.624 nan 8.190 nan 0.000 0.453 69 D N 4.390 124.725 120.400 -0.107 0.000 2.177 69 D HA 0.507 5.169 4.640 0.036 0.000 0.247 69 D C -0.532 175.685 176.300 -0.139 0.000 1.063 69 D CA 0.022 54.019 54.000 -0.005 0.000 0.867 69 D CB 1.847 42.654 40.800 0.011 0.000 1.168 69 D HN 0.230 nan 8.370 nan 0.000 0.445 70 F N 0.289 120.272 119.950 0.054 0.000 2.483 70 F HA 0.156 4.705 4.527 0.036 0.000 0.329 70 F C 0.919 176.760 175.800 0.068 0.000 1.064 70 F CA -1.128 56.912 58.000 0.066 0.000 0.986 70 F CB 0.842 39.864 39.000 0.038 0.000 1.218 70 F HN 0.049 nan 8.300 nan 0.000 0.484 71 D N 1.683 122.234 120.400 0.251 0.000 2.359 71 D HA 0.052 4.714 4.640 0.036 0.000 0.250 71 D C 0.051 176.473 176.300 0.204 0.000 1.264 71 D CA -0.170 53.939 54.000 0.182 0.000 0.911 71 D CB 0.153 41.033 40.800 0.134 0.000 1.056 71 D HN 0.502 nan 8.370 nan 0.000 0.499 72 D N 1.298 121.838 120.400 0.234 0.000 2.395 72 D HA -0.061 4.600 4.640 0.036 0.000 0.226 72 D C 1.135 177.615 176.300 0.299 0.000 1.146 72 D CA -0.089 54.078 54.000 0.279 0.000 0.830 72 D CB -0.302 40.785 40.800 0.480 0.000 0.958 72 D HN 0.315 nan 8.370 nan 0.000 0.501 73 T N -2.825 111.854 114.554 0.208 0.000 3.065 73 T HA 0.037 4.408 4.350 0.036 0.000 0.252 73 T C 0.606 175.384 174.700 0.130 0.000 1.099 73 T CA -0.139 62.070 62.100 0.182 0.000 1.063 73 T CB -0.099 68.850 68.868 0.134 0.000 0.948 73 T HN 0.397 nan 8.240 nan 0.000 0.506 74 E N 0.436 120.700 120.200 0.107 0.000 2.281 74 E HA 0.379 4.750 4.350 0.036 0.000 0.262 74 E C -0.676 175.947 176.600 0.037 0.000 0.933 74 E CA -1.069 55.371 56.400 0.068 0.000 0.809 74 E CB 1.186 30.926 29.700 0.066 0.000 1.242 74 E HN 0.073 nan 8.360 nan 0.000 0.418 75 N N 0.354 119.062 118.700 0.012 0.000 2.546 75 N HA 0.071 4.833 4.740 0.036 0.000 0.286 75 N C 0.138 175.648 175.510 -0.000 0.000 1.259 75 N CA -0.053 52.984 53.050 -0.021 0.000 0.939 75 N CB 0.266 38.729 38.487 -0.040 0.000 1.243 75 N HN 0.362 nan 8.380 nan 0.000 0.511 76 K N -0.714 119.703 120.400 0.028 0.000 2.243 76 K HA 0.112 4.453 4.320 0.036 0.000 0.201 76 K C -0.049 176.588 176.600 0.061 0.000 1.051 76 K CA 0.542 56.856 56.287 0.045 0.000 0.970 76 K CB 0.424 32.963 32.500 0.064 0.000 0.755 76 K HN -0.036 nan 8.250 nan 0.000 0.465 77 S N 1.330 117.070 115.700 0.067 0.000 2.640 77 S HA 0.362 4.854 4.470 0.036 0.000 0.320 77 S C -0.699 173.965 174.600 0.105 0.000 1.097 77 S CA -0.862 57.415 58.200 0.128 0.000 1.092 77 S CB 1.615 64.879 63.200 0.108 0.000 0.988 77 S HN 0.122 nan 8.310 nan 0.000 0.470 78 V N 1.594 121.570 119.914 0.103 0.000 3.114 78 V HA 0.838 4.979 4.120 0.036 0.000 0.308 78 V C -1.470 174.618 176.094 -0.011 0.000 1.168 78 V CA -1.131 61.201 62.300 0.054 0.000 1.015 78 V CB 1.891 33.694 31.823 -0.033 0.000 1.050 78 V HN 0.603 nan 8.190 nan 0.000 0.433 79 L N 3.038 124.229 121.223 -0.053 0.000 2.341 79 L HA 0.867 5.229 4.340 0.036 0.000 0.278 79 L C -0.132 176.636 176.870 -0.171 0.000 1.005 79 L CA -0.047 54.644 54.840 -0.248 0.000 0.818 79 L CB 1.482 43.187 42.059 -0.590 0.000 1.259 79 L HN 0.948 nan 8.230 nan 0.000 0.418 80 R N 2.511 122.905 120.500 -0.177 0.000 2.869 80 R HA 0.866 5.227 4.340 0.036 0.000 0.263 80 R C -0.164 176.057 176.300 -0.130 0.000 1.066 80 R CA -0.499 55.539 56.100 -0.105 0.000 0.960 80 R CB 1.714 31.979 30.300 -0.059 0.000 1.221 80 R HN 0.990 nan 8.270 nan 0.000 0.474 81 G N -0.015 108.735 108.800 -0.083 0.000 2.553 81 G HA2 0.103 4.084 3.960 0.036 0.000 0.242 81 G HA3 0.103 4.084 3.960 0.036 0.000 0.242 81 G C 0.476 175.307 174.900 -0.114 0.000 1.277 81 G CA -0.156 44.907 45.100 -0.062 0.000 0.910 81 G HN 1.317 nan 8.290 nan 0.000 0.576 82 G N -0.685 108.075 108.800 -0.067 0.000 2.596 82 G HA2 -0.032 3.950 3.960 0.036 0.000 0.295 82 G HA3 -0.032 3.950 3.960 0.036 0.000 0.295 82 G C -0.449 174.436 174.900 -0.026 0.000 1.240 82 G CA 1.684 46.708 45.100 -0.126 0.000 0.985 82 G HN 1.579 nan 8.290 nan 0.000 0.555 83 P HA 0.272 nan 4.420 nan 0.000 0.261 83 P C 0.617 177.863 177.300 -0.089 0.000 1.268 83 P CA 0.130 63.210 63.100 -0.032 0.000 0.833 83 P CB 0.021 31.718 31.700 -0.004 0.000 1.231 84 L N -0.039 121.089 121.223 -0.158 0.000 2.375 84 L HA 0.344 4.705 4.340 0.036 0.000 0.271 84 L C 0.475 177.343 176.870 -0.004 0.000 1.107 84 L CA -0.112 54.638 54.840 -0.149 0.000 0.806 84 L CB 0.515 42.372 42.059 -0.338 0.000 1.146 84 L HN -0.263 nan 8.230 nan 0.000 0.447 85 T N 1.998 116.608 114.554 0.093 0.000 2.756 85 T HA 0.622 4.994 4.350 0.036 0.000 0.290 85 T C 0.313 175.102 174.700 0.150 0.000 0.985 85 T CA 0.132 62.286 62.100 0.091 0.000 0.955 85 T CB 1.290 70.198 68.868 0.068 0.000 0.930 85 T HN 1.028 nan 8.240 nan 0.000 0.451 86 G N 2.985 111.834 108.800 0.081 0.000 2.660 86 G HA2 -0.091 3.891 3.960 0.036 0.000 0.247 86 G HA3 -0.091 3.891 3.960 0.036 0.000 0.247 86 G C -0.543 174.393 174.900 0.060 0.000 1.328 86 G CA -0.979 44.137 45.100 0.027 0.000 0.884 86 G HN 0.748 nan 8.290 nan 0.000 0.531 87 S N -0.117 115.539 115.700 -0.074 0.000 2.462 87 S HA 0.656 5.148 4.470 0.036 0.000 0.294 87 S C -0.930 173.532 174.600 -0.231 0.000 1.144 87 S CA -0.230 57.925 58.200 -0.074 0.000 1.088 87 S CB 1.151 64.281 63.200 -0.116 0.000 1.009 87 S HN 0.525 nan 8.310 nan 0.000 0.484 88 Y N 1.628 121.825 120.300 -0.173 0.000 2.334 88 Y HA 0.404 4.973 4.550 0.031 0.000 0.336 88 Y C 0.566 176.358 175.900 -0.181 0.000 0.960 88 Y CA -0.771 57.222 58.100 -0.178 0.000 1.164 88 Y CB 1.031 39.396 38.460 -0.158 0.000 1.155 88 Y HN 0.503 nan 8.280 nan 0.000 0.478 89 R N 3.376 123.678 120.500 -0.330 0.000 2.340 89 R HA 0.319 4.680 4.340 0.036 0.000 0.300 89 R C -0.824 175.365 176.300 -0.185 0.000 1.069 89 R CA -0.854 55.031 56.100 -0.358 0.000 0.984 89 R CB 0.581 30.422 30.300 -0.766 0.000 1.003 89 R HN 0.702 nan 8.270 nan 0.000 0.459 90 L N 4.396 125.561 121.223 -0.096 0.000 2.455 90 L HA 0.100 4.462 4.340 0.036 0.000 0.272 90 L C 0.897 177.633 176.870 -0.224 0.000 1.174 90 L CA 0.993 55.626 54.840 -0.345 0.000 0.869 90 L CB 0.699 42.434 42.059 -0.540 0.000 1.130 90 L HN 0.815 nan 8.230 nan 0.000 0.474 91 R N 2.485 122.863 120.500 -0.204 0.000 2.428 91 R HA 0.281 4.642 4.340 0.036 0.000 0.193 91 R C -0.095 176.286 176.300 0.135 0.000 0.852 91 R CA -0.034 56.102 56.100 0.060 0.000 1.055 91 R CB 0.432 30.823 30.300 0.152 0.000 1.343 91 R HN 0.789 nan 8.270 nan 0.000 0.655 92 Q N 0.325 120.131 119.800 0.011 0.000 2.472 92 Q HA 0.404 4.766 4.340 0.036 0.000 0.281 92 Q C -2.048 174.030 176.000 0.130 0.000 0.997 92 Q CA -0.803 55.123 55.803 0.206 0.000 0.828 92 Q CB 2.916 31.713 28.738 0.099 0.000 1.443 92 Q HN 0.017 nan 8.270 nan 0.000 0.390 93 V N 4.116 124.210 119.914 0.300 0.000 2.638 93 V HA 0.603 4.745 4.120 0.036 0.000 0.306 93 V C -0.713 175.424 176.094 0.072 0.000 1.052 93 V CA -0.480 61.923 62.300 0.172 0.000 0.885 93 V CB 1.752 33.825 31.823 0.418 0.000 0.999 93 V HN 0.878 nan 8.190 nan 0.000 0.424 94 H N 3.499 122.489 119.070 -0.134 0.000 2.966 94 H HA 0.836 5.412 4.556 0.033 0.000 0.330 94 H C -2.071 172.895 175.328 -0.604 0.000 1.292 94 H CA -1.042 54.636 56.048 -0.618 0.000 1.127 94 H CB 2.529 32.017 29.762 -0.457 0.000 1.863 94 H HN 0.529 nan 8.280 nan 0.000 0.543 95 L N 0.960 121.780 121.223 -0.673 0.000 2.388 95 L HA 0.434 4.796 4.340 0.036 0.000 0.264 95 L C -1.302 175.296 176.870 -0.454 0.000 0.998 95 L CA -0.390 54.220 54.840 -0.383 0.000 0.817 95 L CB 2.181 44.138 42.059 -0.171 0.000 1.338 95 L HN 0.710 nan 8.230 nan 0.000 0.414 96 H N 2.271 121.287 119.070 -0.091 0.000 2.572 96 H HA 0.561 5.140 4.556 0.038 0.000 0.359 96 H C -1.491 173.866 175.328 0.050 0.000 1.134 96 H CA -0.173 55.758 56.048 -0.194 0.000 1.187 96 H CB 1.602 31.281 29.762 -0.138 0.000 1.597 96 H HN 0.767 nan 8.280 nan 0.000 0.524 97 W N 1.136 122.484 121.300 0.080 0.000 3.003 97 W HA 0.692 5.377 4.660 0.041 0.000 0.362 97 W C -0.882 175.703 176.519 0.110 0.000 1.213 97 W CA -1.302 56.070 57.345 0.046 0.000 1.157 97 W CB 0.483 29.967 29.460 0.040 0.000 1.493 97 W HN 0.721 nan 8.180 nan 0.000 0.589 98 G N -0.412 108.619 108.800 0.385 0.000 2.788 98 G HA2 0.426 4.408 3.960 0.036 0.000 0.293 98 G HA3 0.426 4.408 3.960 0.036 0.000 0.293 98 G C 0.256 175.397 174.900 0.402 0.000 1.305 98 G CA -0.397 44.913 45.100 0.350 0.000 1.005 98 G HN 0.990 nan 8.290 nan 0.000 0.496 99 S N -1.422 114.464 115.700 0.311 0.000 2.474 99 S HA 0.376 4.868 4.470 0.036 0.000 0.235 99 S C 0.982 175.691 174.600 0.182 0.000 0.997 99 S CA 0.979 59.324 58.200 0.241 0.000 0.949 99 S CB -0.087 63.221 63.200 0.181 0.000 0.766 99 S HN 1.434 nan 8.310 nan 0.000 0.517 100 A N 0.567 123.494 122.820 0.178 0.000 2.515 100 A HA 0.637 4.978 4.320 0.036 0.000 0.296 100 A C -0.086 177.575 177.584 0.127 0.000 1.094 100 A CA -0.587 51.530 52.037 0.132 0.000 0.718 100 A CB 0.832 19.905 19.000 0.122 0.000 1.307 100 A HN 0.010 nan 8.150 nan 0.000 0.408 101 D N 0.653 121.107 120.400 0.089 0.000 2.218 101 D HA -0.141 4.521 4.640 0.036 0.000 0.204 101 D C 1.229 177.547 176.300 0.030 0.000 0.976 101 D CA 1.798 55.839 54.000 0.069 0.000 0.853 101 D CB 0.050 40.880 40.800 0.050 0.000 0.939 101 D HN 0.735 nan 8.370 nan 0.000 0.481 102 D N -0.641 119.772 120.400 0.022 0.000 2.348 102 D HA -0.145 4.517 4.640 0.036 0.000 0.216 102 D C -0.141 175.966 176.300 -0.321 0.000 0.970 102 D CA 0.581 54.522 54.000 -0.098 0.000 0.889 102 D CB -0.230 40.556 40.800 -0.024 0.000 0.912 102 D HN 0.253 nan 8.370 nan 0.000 0.524 103 H N -1.897 117.170 119.070 -0.006 0.000 3.198 103 H HA 0.509 5.086 4.556 0.035 0.000 0.317 103 H C 0.447 175.677 175.328 -0.164 0.000 1.178 103 H CA -0.153 55.861 56.048 -0.055 0.000 1.609 103 H CB 2.049 31.811 29.762 -0.001 0.000 1.819 103 H HN 0.041 nan 8.280 nan 0.000 0.533 104 G N 1.176 109.889 108.800 -0.144 0.000 2.453 104 G HA2 -0.005 3.977 3.960 0.036 0.000 0.184 104 G HA3 -0.005 3.977 3.960 0.036 0.000 0.184 104 G C 0.277 175.038 174.900 -0.233 0.000 1.342 104 G CA 0.252 45.199 45.100 -0.256 0.000 0.771 104 G HN 0.547 nan 8.290 nan 0.000 0.956 105 S N 0.272 115.961 115.700 -0.018 0.000 2.600 105 S HA 0.348 4.840 4.470 0.036 0.000 0.265 105 S C 0.727 175.389 174.600 0.103 0.000 1.325 105 S CA 0.068 58.369 58.200 0.168 0.000 1.002 105 S CB 1.931 65.376 63.200 0.408 0.000 0.921 105 S HN 0.272 nan 8.310 nan 0.000 0.554 106 E N 0.528 120.829 120.200 0.169 0.000 2.057 106 E HA 0.017 4.388 4.350 0.036 0.000 0.190 106 E C -0.101 176.489 176.600 -0.016 0.000 0.969 106 E CA 0.558 56.980 56.400 0.038 0.000 0.812 106 E CB -0.181 29.462 29.700 -0.096 0.000 0.777 106 E HN 0.760 nan 8.360 nan 0.000 0.455 107 H N 0.075 119.265 119.070 0.200 0.000 2.629 107 H HA 0.139 4.715 4.556 0.032 0.000 0.357 107 H C -0.085 175.392 175.328 0.248 0.000 1.121 107 H CA 0.049 56.215 56.048 0.198 0.000 1.406 107 H CB 0.750 30.672 29.762 0.266 0.000 1.456 107 H HN -0.007 nan 8.280 nan 0.000 0.579 108 I N 2.823 123.499 120.570 0.178 0.000 2.530 108 I HA 0.220 4.412 4.170 0.036 0.000 0.297 108 I C -0.456 175.643 176.117 -0.030 0.000 1.011 108 I CA -0.764 60.557 61.300 0.035 0.000 1.107 108 I CB 1.777 39.769 38.000 -0.013 0.000 1.285 108 I HN 0.288 nan 8.210 nan 0.000 0.436 109 V N 4.520 124.362 119.914 -0.120 0.000 2.407 109 V HA 0.310 4.451 4.120 0.036 0.000 0.291 109 V C -0.536 175.477 176.094 -0.136 0.000 1.018 109 V CA -0.630 61.581 62.300 -0.149 0.000 0.842 109 V CB 1.188 32.951 31.823 -0.099 0.000 0.996 109 V HN 0.802 nan 8.190 nan 0.000 0.426 110 D N 4.484 124.813 120.400 -0.118 0.000 2.697 110 D HA -0.187 4.475 4.640 0.036 0.000 0.235 110 D C 1.382 177.631 176.300 -0.085 0.000 1.167 110 D CA 1.748 55.698 54.000 -0.084 0.000 0.656 110 D CB -1.024 39.745 40.800 -0.053 0.000 1.025 110 D HN 1.399 nan 8.370 nan 0.000 0.419 111 G N -2.174 106.576 108.800 -0.083 0.000 2.168 111 G HA2 -0.311 3.671 3.960 0.036 0.000 0.263 111 G HA3 -0.311 3.671 3.960 0.036 0.000 0.263 111 G C 0.402 175.249 174.900 -0.088 0.000 0.977 111 G CA 0.461 45.522 45.100 -0.066 0.000 0.659 111 G HN 0.658 nan 8.290 nan 0.000 0.533 112 V N 0.459 120.281 119.914 -0.152 0.000 2.483 112 V HA 0.746 4.887 4.120 0.036 0.000 0.295 112 V C 0.474 176.386 176.094 -0.304 0.000 1.035 112 V CA -0.001 62.151 62.300 -0.247 0.000 0.896 112 V CB 1.837 33.460 31.823 -0.333 0.000 0.986 112 V HN 0.487 nan 8.190 nan 0.000 0.447 113 S N 3.658 119.163 115.700 -0.326 0.000 2.451 113 S HA 0.666 5.158 4.470 0.036 0.000 0.301 113 S C -0.790 173.617 174.600 -0.321 0.000 1.116 113 S CA -0.397 57.650 58.200 -0.254 0.000 1.093 113 S CB 0.482 63.581 63.200 -0.168 0.000 1.017 113 S HN 0.460 nan 8.310 nan 0.000 0.482 114 Y N 2.196 122.384 120.300 -0.188 0.000 2.282 114 Y HA 0.455 5.026 4.550 0.035 0.000 0.335 114 Y C 1.704 177.582 175.900 -0.037 0.000 1.335 114 Y CA 0.269 58.298 58.100 -0.118 0.000 1.529 114 Y CB 0.440 38.843 38.460 -0.094 0.000 1.429 114 Y HN 0.797 nan 8.280 nan 0.000 0.563 115 A N 0.429 123.378 122.820 0.216 0.000 1.968 115 A HA 0.387 4.728 4.320 0.036 0.000 0.217 115 A C 0.751 178.446 177.584 0.185 0.000 1.169 115 A CA 1.517 53.645 52.037 0.150 0.000 0.638 115 A CB -0.552 18.534 19.000 0.143 0.000 0.812 115 A HN 0.711 nan 8.150 nan 0.000 0.446 116 A N -1.680 121.278 122.820 0.231 0.000 2.564 116 A HA 0.675 5.016 4.320 0.036 0.000 0.291 116 A C -1.088 176.651 177.584 0.258 0.000 1.102 116 A CA -0.210 51.969 52.037 0.236 0.000 0.660 116 A CB 0.765 19.892 19.000 0.212 0.000 1.283 116 A HN 0.213 nan 8.150 nan 0.000 0.430 117 E N 0.003 120.325 120.200 0.202 0.000 2.291 117 E HA 0.500 4.872 4.350 0.036 0.000 0.276 117 E C -2.094 174.511 176.600 0.009 0.000 0.896 117 E CA -0.559 55.934 56.400 0.156 0.000 0.774 117 E CB 1.679 31.505 29.700 0.210 0.000 1.227 117 E HN 0.670 nan 8.360 nan 0.000 0.413 118 L N 4.426 125.667 121.223 0.030 0.000 2.312 118 L HA 0.413 4.774 4.340 0.036 0.000 0.281 118 L C -1.152 175.773 176.870 0.092 0.000 1.070 118 L CA -0.018 54.825 54.840 0.005 0.000 0.805 118 L CB 0.896 43.006 42.059 0.085 0.000 1.174 118 L HN 0.624 nan 8.230 nan 0.000 0.434 119 H N 3.543 122.547 119.070 -0.110 0.000 2.547 119 H HA 0.535 5.115 4.556 0.040 0.000 0.342 119 H C -1.122 174.052 175.328 -0.257 0.000 1.048 119 H CA -1.152 54.810 56.048 -0.142 0.000 1.204 119 H CB 1.810 31.457 29.762 -0.192 0.000 1.493 119 H HN 0.352 nan 8.280 nan 0.000 0.511 120 V N 5.152 125.055 119.914 -0.020 0.000 2.313 120 V HA 0.133 4.275 4.120 0.036 0.000 0.278 120 V C -0.069 175.904 176.094 -0.202 0.000 1.017 120 V CA -0.737 61.478 62.300 -0.142 0.000 0.823 120 V CB 1.170 32.949 31.823 -0.073 0.000 1.010 120 V HN 0.460 nan 8.190 nan 0.000 0.443 121 V N 5.510 125.266 119.914 -0.264 0.000 2.432 121 V HA 0.487 4.629 4.120 0.036 0.000 0.275 121 V C -0.251 175.692 176.094 -0.252 0.000 1.043 121 V CA -0.350 61.862 62.300 -0.145 0.000 0.925 121 V CB 0.848 32.666 31.823 -0.009 0.000 0.985 121 V HN 0.957 nan 8.190 nan 0.000 0.466 122 H N 3.160 122.267 119.070 0.063 0.000 2.865 122 H HA 0.725 5.302 4.556 0.034 0.000 0.372 122 H C -0.778 174.776 175.328 0.377 0.000 1.173 122 H CA -0.783 55.349 56.048 0.140 0.000 1.147 122 H CB 1.691 31.489 29.762 0.060 0.000 1.805 122 H HN 0.774 nan 8.280 nan 0.000 0.553 123 W N 0.336 121.845 121.300 0.348 0.000 3.032 123 W HA 0.391 5.071 4.660 0.033 0.000 0.335 123 W C -0.888 175.634 176.519 0.006 0.000 1.154 123 W CA -0.892 56.609 57.345 0.261 0.000 1.204 123 W CB 1.139 30.760 29.460 0.269 0.000 1.416 123 W HN 0.472 nan 8.180 nan 0.000 0.521 124 N N 2.176 120.859 118.700 -0.028 0.000 2.400 124 N HA -0.030 4.731 4.740 0.036 0.000 0.278 124 N C 0.986 176.437 175.510 -0.098 0.000 1.247 124 N CA 0.641 53.370 53.050 -0.535 0.000 0.970 124 N CB 0.762 39.037 38.487 -0.354 0.000 1.312 124 N HN 0.464 nan 8.380 nan 0.000 0.488 125 S N 1.574 117.020 115.700 -0.423 0.000 2.593 125 S HA 0.050 4.542 4.470 0.036 0.000 0.217 125 S C 0.821 175.319 174.600 -0.169 0.000 0.966 125 S CA -0.045 57.965 58.200 -0.317 0.000 0.914 125 S CB 0.404 63.200 63.200 -0.672 0.000 0.776 125 S HN 0.366 nan 8.310 nan 0.000 0.523 126 D N 2.260 122.518 120.400 -0.236 0.000 2.162 126 D HA 0.092 4.753 4.640 0.036 0.000 0.203 126 D C 1.771 177.940 176.300 -0.218 0.000 0.967 126 D CA 1.039 54.921 54.000 -0.196 0.000 0.840 126 D CB 0.041 40.720 40.800 -0.200 0.000 0.972 126 D HN 0.485 nan 8.370 nan 0.000 0.482 127 K N -1.154 119.026 120.400 -0.366 0.000 2.335 127 K HA 0.097 4.439 4.320 0.036 0.000 0.195 127 K C -0.010 176.168 176.600 -0.705 0.000 1.058 127 K CA 0.147 56.068 56.287 -0.611 0.000 0.988 127 K CB 0.750 32.678 32.500 -0.954 0.000 0.880 127 K HN 0.133 nan 8.250 nan 0.000 0.513 128 Y N 0.705 121.056 120.300 0.085 0.000 2.446 128 Y HA 0.188 4.765 4.550 0.044 0.000 0.338 128 Y C -1.666 174.365 175.900 0.218 0.000 1.055 128 Y CA -2.558 55.617 58.100 0.126 0.000 1.101 128 Y CB 1.159 39.691 38.460 0.119 0.000 1.221 128 Y HN -0.143 nan 8.280 nan 0.000 0.460 129 P HA -0.042 nan 4.420 nan 0.000 0.225 129 P C -0.164 177.216 177.300 0.135 0.000 1.156 129 P CA 0.971 64.187 63.100 0.193 0.000 0.787 129 P CB 0.684 32.446 31.700 0.102 0.000 0.802 130 S N -2.756 112.865 115.700 -0.130 0.000 2.636 130 S HA 0.244 4.735 4.470 0.036 0.000 0.268 130 S C 0.338 174.256 174.600 -1.138 0.000 1.159 130 S CA -0.746 56.996 58.200 -0.764 0.000 0.815 130 S CB -0.092 62.907 63.200 -0.336 0.000 1.130 130 S HN -0.068 nan 8.310 nan 0.000 0.471 131 F N 1.989 120.933 119.950 -1.676 0.000 2.126 131 F HA -0.108 4.445 4.527 0.044 0.000 0.299 131 F C 2.257 177.756 175.800 -0.503 0.000 1.096 131 F CA 2.590 59.877 58.000 -1.188 0.000 1.255 131 F CB -0.461 37.984 39.000 -0.925 0.000 0.997 131 F HN 0.548 nan 8.300 nan 0.000 0.479 132 V N -0.999 118.668 119.914 -0.411 0.000 2.282 132 V HA -0.279 3.863 4.120 0.036 0.000 0.249 132 V C 2.028 177.963 176.094 -0.265 0.000 1.057 132 V CA 2.241 64.356 62.300 -0.307 0.000 1.032 132 V CB -1.232 30.542 31.823 -0.081 0.000 0.645 132 V HN 0.324 nan 8.190 nan 0.000 0.447 133 E N 1.502 121.556 120.200 -0.243 0.000 2.072 133 E HA 0.083 4.455 4.350 0.036 0.000 0.190 133 E C 2.350 178.700 176.600 -0.417 0.000 0.982 133 E CA 1.610 57.893 56.400 -0.196 0.000 0.803 133 E CB -0.819 28.828 29.700 -0.088 0.000 0.755 133 E HN 0.707 nan 8.360 nan 0.000 0.453 134 A N 1.006 123.517 122.820 -0.515 0.000 1.972 134 A HA -0.072 4.270 4.320 0.036 0.000 0.219 134 A C 2.298 179.542 177.584 -0.566 0.000 1.169 134 A CA 1.611 53.252 52.037 -0.660 0.000 0.635 134 A CB -0.722 18.205 19.000 -0.121 0.000 0.810 134 A HN 0.266 nan 8.150 nan 0.000 0.446 135 A N -1.656 120.750 122.820 -0.690 0.000 2.172 135 A HA -0.113 4.229 4.320 0.036 0.000 0.216 135 A C 1.551 178.747 177.584 -0.647 0.000 1.154 135 A CA 1.126 52.719 52.037 -0.741 0.000 0.701 135 A CB -0.648 17.706 19.000 -1.075 0.000 0.789 135 A HN 0.667 nan 8.150 nan 0.000 0.465 136 H N -0.379 118.477 119.070 -0.358 0.000 2.505 136 H HA 0.228 4.801 4.556 0.029 0.000 0.286 136 H C -0.547 174.648 175.328 -0.223 0.000 1.072 136 H CA 0.011 55.913 56.048 -0.242 0.000 1.141 136 H CB 0.495 30.134 29.762 -0.205 0.000 1.550 136 H HN 0.442 nan 8.280 nan 0.000 0.547 137 E N 0.443 120.513 120.200 -0.217 0.000 2.238 137 E HA 0.213 4.585 4.350 0.036 0.000 0.267 137 E C -1.945 174.608 176.600 -0.077 0.000 0.887 137 E CA -2.100 54.205 56.400 -0.158 0.000 0.769 137 E CB 2.457 31.963 29.700 -0.324 0.000 1.187 137 E HN -0.039 nan 8.360 nan 0.000 0.416 138 P HA -0.160 nan 4.420 nan 0.000 0.218 138 P C 0.488 177.815 177.300 0.044 0.000 1.148 138 P CA 1.376 64.486 63.100 0.017 0.000 0.822 138 P CB 0.277 31.999 31.700 0.036 0.000 0.784 139 D N -2.117 118.347 120.400 0.107 0.000 2.368 139 D HA 0.093 4.755 4.640 0.036 0.000 0.218 139 D C 1.729 178.213 176.300 0.306 0.000 1.112 139 D CA 0.035 54.151 54.000 0.194 0.000 0.834 139 D CB -1.107 39.824 40.800 0.219 0.000 0.953 139 D HN 0.055 nan 8.370 nan 0.000 0.505 140 G N 0.367 109.258 108.800 0.151 0.000 2.394 140 G HA2 0.089 4.071 3.960 0.036 0.000 0.215 140 G HA3 0.089 4.071 3.960 0.036 0.000 0.215 140 G C 0.701 175.760 174.900 0.265 0.000 1.165 140 G CA 0.269 45.434 45.100 0.108 0.000 0.784 140 G HN 0.287 nan 8.290 nan 0.000 0.535 141 L N -0.080 121.249 121.223 0.177 0.000 2.333 141 L HA 0.757 5.118 4.340 0.036 0.000 0.269 141 L C -0.492 176.382 176.870 0.006 0.000 1.010 141 L CA -1.111 53.841 54.840 0.187 0.000 0.818 141 L CB 2.412 44.491 42.059 0.034 0.000 1.306 141 L HN 0.054 nan 8.230 nan 0.000 0.430 142 A N 2.123 124.919 122.820 -0.039 0.000 2.353 142 A HA 0.776 5.118 4.320 0.036 0.000 0.299 142 A C -1.110 176.323 177.584 -0.250 0.000 1.089 142 A CA -0.457 51.358 52.037 -0.371 0.000 0.736 142 A CB 1.602 20.162 19.000 -0.734 0.000 1.195 142 A HN 0.364 nan 8.150 nan 0.000 0.447 143 V N 3.856 123.470 119.914 -0.500 0.000 2.483 143 V HA 0.380 4.522 4.120 0.036 0.000 0.297 143 V C -0.271 175.598 176.094 -0.375 0.000 1.027 143 V CA -0.380 61.615 62.300 -0.508 0.000 0.855 143 V CB 1.535 32.686 31.823 -1.120 0.000 0.995 143 V HN 0.811 nan 8.190 nan 0.000 0.424 144 L N 4.161 125.315 121.223 -0.115 0.000 2.292 144 L HA 0.693 5.055 4.340 0.036 0.000 0.284 144 L C 0.832 177.760 176.870 0.096 0.000 1.065 144 L CA -0.068 54.750 54.840 -0.036 0.000 0.806 144 L CB 1.309 43.361 42.059 -0.012 0.000 1.175 144 L HN 0.789 nan 8.230 nan 0.000 0.431 145 G N 2.927 111.816 108.800 0.149 0.000 2.416 145 G HA2 0.580 4.562 3.960 0.036 0.000 0.324 145 G HA3 0.580 4.562 3.960 0.036 0.000 0.324 145 G C -1.049 173.815 174.900 -0.060 0.000 1.194 145 G CA -0.277 44.943 45.100 0.200 0.000 0.922 145 G HN 0.316 nan 8.290 nan 0.000 0.467 146 V N 2.855 122.736 119.914 -0.055 0.000 2.483 146 V HA 0.398 4.540 4.120 0.036 0.000 0.297 146 V C -0.792 175.238 176.094 -0.107 0.000 1.027 146 V CA -0.853 61.387 62.300 -0.101 0.000 0.855 146 V CB 1.144 32.980 31.823 0.021 0.000 0.995 146 V HN 0.588 nan 8.190 nan 0.000 0.424 147 F N 4.800 124.724 119.950 -0.043 0.000 2.429 147 F HA 0.555 5.103 4.527 0.036 0.000 0.348 147 F C 0.040 175.746 175.800 -0.156 0.000 1.109 147 F CA -0.589 57.292 58.000 -0.197 0.000 1.232 147 F CB 0.811 39.363 39.000 -0.747 0.000 1.157 147 F HN 0.192 nan 8.300 nan 0.000 0.564 148 L N 2.913 124.240 121.223 0.172 0.000 2.333 148 L HA 0.442 4.803 4.340 0.036 0.000 0.280 148 L C -0.425 176.567 176.870 0.203 0.000 1.004 148 L CA -0.562 54.370 54.840 0.153 0.000 0.820 148 L CB 1.786 43.940 42.059 0.159 0.000 1.247 148 L HN 0.661 nan 8.230 nan 0.000 0.416 149 Q N 2.789 122.706 119.800 0.196 0.000 2.387 149 Q HA 0.645 5.007 4.340 0.036 0.000 0.273 149 Q C -0.850 175.243 176.000 0.154 0.000 1.089 149 Q CA -1.012 54.937 55.803 0.242 0.000 0.824 149 Q CB 2.310 31.236 28.738 0.314 0.000 1.367 149 Q HN 0.261 nan 8.270 nan 0.000 0.443 150 I N 1.764 122.407 120.570 0.123 0.000 2.618 150 I HA 0.422 4.613 4.170 0.036 0.000 0.284 150 I C 0.781 176.945 176.117 0.079 0.000 1.146 150 I CA 1.000 62.354 61.300 0.089 0.000 1.425 150 I CB 0.119 38.157 38.000 0.065 0.000 1.383 150 I HN 0.991 nan 8.210 nan 0.000 0.562 151 G N 6.089 114.931 108.800 0.070 0.000 2.510 151 G HA2 0.283 4.265 3.960 0.036 0.000 0.277 151 G HA3 0.283 4.265 3.960 0.036 0.000 0.277 151 G C -0.965 173.966 174.900 0.052 0.000 1.223 151 G CA -0.631 44.505 45.100 0.060 0.000 0.887 151 G HN 0.581 nan 8.290 nan 0.000 0.485 152 E N 0.498 120.727 120.200 0.048 0.000 2.404 152 E HA 0.379 4.751 4.350 0.036 0.000 0.261 152 E C -2.463 174.166 176.600 0.048 0.000 1.074 152 E CA -1.240 55.185 56.400 0.041 0.000 0.917 152 E CB 0.309 30.031 29.700 0.037 0.000 0.965 152 E HN 0.075 nan 8.360 nan 0.000 0.433 153 P HA -0.082 nan 4.420 nan 0.000 0.264 153 P C -0.761 176.571 177.300 0.053 0.000 1.183 153 P CA 0.187 63.313 63.100 0.042 0.000 0.763 153 P CB 0.361 32.078 31.700 0.028 0.000 0.807 154 N N 1.823 120.564 118.700 0.068 0.000 2.457 154 N HA 0.042 4.804 4.740 0.036 0.000 0.250 154 N C 1.035 176.594 175.510 0.081 0.000 0.982 154 N CA -0.034 53.066 53.050 0.083 0.000 0.941 154 N CB 0.754 39.307 38.487 0.110 0.000 1.120 154 N HN 0.256 nan 8.380 nan 0.000 0.505 155 S N 3.367 119.110 115.700 0.072 0.000 2.400 155 S HA -0.174 4.317 4.470 0.036 0.000 0.232 155 S C 1.349 176.005 174.600 0.094 0.000 1.025 155 S CA 0.843 59.084 58.200 0.068 0.000 0.993 155 S CB 0.006 63.240 63.200 0.057 0.000 0.808 155 S HN 0.545 nan 8.310 nan 0.000 0.478 156 Q N 1.332 121.205 119.800 0.121 0.000 2.083 156 Q HA 0.221 4.583 4.340 0.036 0.000 0.198 156 Q C 2.367 178.500 176.000 0.221 0.000 0.969 156 Q CA 0.958 56.865 55.803 0.175 0.000 0.838 156 Q CB -0.706 28.139 28.738 0.178 0.000 0.900 156 Q HN 0.566 nan 8.270 nan 0.000 0.436 157 L N 0.739 122.077 121.223 0.192 0.000 2.201 157 L HA -0.176 4.186 4.340 0.036 0.000 0.212 157 L C 2.455 179.399 176.870 0.124 0.000 1.105 157 L CA 0.681 55.642 54.840 0.201 0.000 0.775 157 L CB -0.257 41.928 42.059 0.210 0.000 0.913 157 L HN 0.198 nan 8.230 nan 0.000 0.440 158 Q N 1.001 120.853 119.800 0.088 0.000 2.181 158 Q HA -0.263 4.099 4.340 0.036 0.000 0.205 158 Q C 2.097 178.112 176.000 0.026 0.000 0.980 158 Q CA 1.699 57.520 55.803 0.030 0.000 0.862 158 Q CB -0.158 28.597 28.738 0.027 0.000 0.905 158 Q HN 0.310 nan 8.270 nan 0.000 0.429 159 K N -0.400 120.049 120.400 0.082 0.000 2.103 159 K HA -0.152 4.189 4.320 0.036 0.000 0.207 159 K C 1.808 178.485 176.600 0.129 0.000 1.048 159 K CA 1.500 57.848 56.287 0.101 0.000 0.930 159 K CB -0.166 32.418 32.500 0.140 0.000 0.716 159 K HN 0.333 nan 8.250 nan 0.000 0.444 160 I N 0.864 121.462 120.570 0.045 0.000 2.277 160 I HA -0.219 3.973 4.170 0.036 0.000 0.243 160 I C 2.430 178.383 176.117 -0.272 0.000 1.094 160 I CA 1.499 62.678 61.300 -0.202 0.000 1.393 160 I CB -0.514 37.292 38.000 -0.323 0.000 1.078 160 I HN 0.366 nan 8.210 nan 0.000 0.417 161 T N -2.154 112.255 114.554 -0.242 0.000 2.833 161 T HA -0.183 4.189 4.350 0.036 0.000 0.269 161 T C 1.448 176.008 174.700 -0.235 0.000 1.054 161 T CA 1.312 63.196 62.100 -0.361 0.000 1.135 161 T CB -0.474 68.192 68.868 -0.337 0.000 0.869 161 T HN 0.198 nan 8.240 nan 0.000 0.466 162 D N 1.864 122.185 120.400 -0.132 0.000 2.309 162 D HA -0.055 4.607 4.640 0.036 0.000 0.212 162 D C 2.280 178.530 176.300 -0.083 0.000 0.968 162 D CA 1.732 55.681 54.000 -0.085 0.000 0.882 162 D CB -0.302 40.476 40.800 -0.037 0.000 0.918 162 D HN 0.767 nan 8.370 nan 0.000 0.503 163 T N -2.563 111.927 114.554 -0.108 0.000 3.022 163 T HA 0.133 4.505 4.350 0.036 0.000 0.250 163 T C 2.162 176.782 174.700 -0.134 0.000 1.060 163 T CA -0.185 61.856 62.100 -0.097 0.000 1.013 163 T CB -0.177 68.635 68.868 -0.094 0.000 0.982 163 T HN 0.051 nan 8.240 nan 0.000 0.508 164 L N 1.203 122.314 121.223 -0.187 0.000 2.079 164 L HA -0.090 4.272 4.340 0.036 0.000 0.210 164 L C 2.379 179.191 176.870 -0.098 0.000 1.081 164 L CA 1.573 56.311 54.840 -0.169 0.000 0.752 164 L CB -0.651 41.248 42.059 -0.266 0.000 0.896 164 L HN 0.229 nan 8.230 nan 0.000 0.433 165 D N -0.336 120.011 120.400 -0.088 0.000 2.218 165 D HA -0.130 4.531 4.640 0.036 0.000 0.204 165 D C 2.340 178.615 176.300 -0.041 0.000 0.976 165 D CA 1.584 55.552 54.000 -0.053 0.000 0.853 165 D CB 0.019 40.791 40.800 -0.048 0.000 0.939 165 D HN 0.375 nan 8.370 nan 0.000 0.481 166 S N 0.259 115.931 115.700 -0.047 0.000 2.522 166 S HA -0.051 4.441 4.470 0.036 0.000 0.227 166 S C 1.530 176.110 174.600 -0.034 0.000 0.986 166 S CA 0.012 58.190 58.200 -0.036 0.000 0.929 166 S CB -0.448 62.733 63.200 -0.033 0.000 0.769 166 S HN 0.461 nan 8.310 nan 0.000 0.529 167 I N -2.508 118.040 120.570 -0.037 0.000 3.326 167 I HA 0.494 4.686 4.170 0.036 0.000 0.336 167 I C 1.107 177.219 176.117 -0.009 0.000 1.543 167 I CA -0.736 60.550 61.300 -0.025 0.000 1.013 167 I CB 0.363 38.347 38.000 -0.026 0.000 1.468 167 I HN -0.032 nan 8.210 nan 0.000 0.515 168 K N 1.834 122.226 120.400 -0.014 0.000 2.063 168 K HA -0.080 4.262 4.320 0.036 0.000 0.208 168 K C 0.212 176.802 176.600 -0.017 0.000 1.048 168 K CA 1.511 57.795 56.287 -0.004 0.000 0.928 168 K CB 0.210 32.704 32.500 -0.010 0.000 0.713 168 K HN 0.471 nan 8.250 nan 0.000 0.442 169 E N 1.202 121.381 120.200 -0.034 0.000 2.277 169 E HA 0.100 4.471 4.350 0.036 0.000 0.274 169 E C -0.922 175.650 176.600 -0.047 0.000 1.022 169 E CA -0.352 56.017 56.400 -0.052 0.000 0.853 169 E CB 1.358 31.023 29.700 -0.057 0.000 1.086 169 E HN 0.057 nan 8.360 nan 0.000 0.397 170 K N 1.022 121.382 120.400 -0.067 0.000 2.484 170 K HA 0.114 4.456 4.320 0.036 0.000 0.280 170 K C 0.731 177.288 176.600 -0.072 0.000 1.013 170 K CA 1.122 57.358 56.287 -0.084 0.000 1.029 170 K CB -0.140 32.284 32.500 -0.127 0.000 0.902 170 K HN 0.680 nan 8.250 nan 0.000 0.481 171 G N 3.067 111.829 108.800 -0.064 0.000 2.254 171 G HA2 -0.195 3.787 3.960 0.036 0.000 0.225 171 G HA3 -0.195 3.787 3.960 0.036 0.000 0.225 171 G C -0.289 174.590 174.900 -0.036 0.000 1.003 171 G CA -0.253 44.816 45.100 -0.051 0.000 0.622 171 G HN 0.553 nan 8.290 nan 0.000 0.507 172 K N 1.604 121.985 120.400 -0.032 0.000 2.295 172 K HA 0.458 4.799 4.320 0.036 0.000 0.270 172 K C 0.687 177.273 176.600 -0.022 0.000 1.011 172 K CA 0.341 56.613 56.287 -0.026 0.000 0.953 172 K CB 1.018 33.503 32.500 -0.025 0.000 0.956 172 K HN 0.878 nan 8.250 nan 0.000 0.477 173 Q N -0.434 119.354 119.800 -0.021 0.000 2.462 173 Q HA 0.601 4.963 4.340 0.036 0.000 0.285 173 Q C -1.228 174.761 176.000 -0.019 0.000 1.035 173 Q CA -0.930 54.860 55.803 -0.021 0.000 0.799 173 Q CB 1.949 30.677 28.738 -0.017 0.000 1.452 173 Q HN 0.356 nan 8.270 nan 0.000 0.404 174 T N 0.767 115.309 114.554 -0.018 0.000 2.933 174 T HA 0.435 4.806 4.350 0.036 0.000 0.305 174 T C -0.860 173.855 174.700 0.025 0.000 1.092 174 T CA -0.896 61.204 62.100 -0.001 0.000 1.008 174 T CB 1.433 70.299 68.868 -0.003 0.000 1.102 174 T HN 0.498 nan 8.240 nan 0.000 0.469 175 R N 1.276 121.794 120.500 0.031 0.000 2.570 175 R HA 0.351 4.713 4.340 0.036 0.000 0.277 175 R C -0.985 175.382 176.300 0.112 0.000 1.039 175 R CA 0.038 56.166 56.100 0.046 0.000 1.065 175 R CB 0.249 30.560 30.300 0.017 0.000 0.964 175 R HN 0.529 nan 8.270 nan 0.000 0.428 176 F N 2.110 121.995 119.950 -0.108 0.000 2.828 176 F HA 0.247 4.796 4.527 0.037 0.000 0.355 176 F C -0.541 175.181 175.800 -0.129 0.000 1.200 176 F CA -0.189 57.724 58.000 -0.145 0.000 1.062 176 F CB 1.726 40.594 39.000 -0.220 0.000 1.351 176 F HN 0.446 nan 8.300 nan 0.000 0.504 177 T N 2.576 116.946 114.554 -0.307 0.000 2.669 177 T HA 0.350 4.722 4.350 0.036 0.000 0.283 177 T C -0.657 173.910 174.700 -0.221 0.000 1.019 177 T CA -0.552 61.433 62.100 -0.192 0.000 1.039 177 T CB 1.015 69.841 68.868 -0.072 0.000 1.374 177 T HN 0.508 nan 8.240 nan 0.000 0.523 178 N N 0.571 119.231 118.700 -0.068 0.000 2.725 178 N HA -0.159 4.603 4.740 0.036 0.000 0.251 178 N C -1.261 174.252 175.510 0.006 0.000 1.031 178 N CA 0.522 53.555 53.050 -0.029 0.000 0.720 178 N CB -1.370 37.083 38.487 -0.058 0.000 0.930 178 N HN 0.463 nan 8.380 nan 0.000 0.543 179 F N 1.450 121.317 119.950 -0.138 0.000 2.332 179 F HA 0.307 4.855 4.527 0.035 0.000 0.368 179 F C 0.291 176.137 175.800 0.076 0.000 1.110 179 F CA -2.009 55.942 58.000 -0.081 0.000 1.087 179 F CB 0.720 39.694 39.000 -0.044 0.000 1.235 179 F HN -0.088 nan 8.300 nan 0.000 0.470 180 D N 6.332 126.688 120.400 -0.072 0.000 2.551 180 D HA 0.009 4.671 4.640 0.036 0.000 0.223 180 D C 1.297 177.380 176.300 -0.361 0.000 1.144 180 D CA 0.049 53.968 54.000 -0.136 0.000 1.025 180 D CB 0.085 40.879 40.800 -0.010 0.000 1.085 180 D HN 0.647 nan 8.370 nan 0.000 0.506 181 L N 3.840 124.688 121.223 -0.624 0.000 2.079 181 L HA -0.126 4.236 4.340 0.036 0.000 0.210 181 L C 1.787 178.615 176.870 -0.070 0.000 1.081 181 L CA 1.462 55.937 54.840 -0.608 0.000 0.752 181 L CB -0.604 41.117 42.059 -0.562 0.000 0.896 181 L HN 0.391 nan 8.230 nan 0.000 0.433 182 L N -0.869 120.427 121.223 0.122 0.000 2.079 182 L HA -0.179 4.183 4.340 0.036 0.000 0.210 182 L C 2.410 179.364 176.870 0.140 0.000 1.081 182 L CA 1.921 56.867 54.840 0.178 0.000 0.752 182 L CB -0.789 41.356 42.059 0.144 0.000 0.896 182 L HN 0.296 nan 8.230 nan 0.000 0.433 183 S N -0.981 114.767 115.700 0.080 0.000 2.555 183 S HA -0.045 4.447 4.470 0.036 0.000 0.230 183 S C 1.616 176.274 174.600 0.098 0.000 0.978 183 S CA 0.677 58.929 58.200 0.086 0.000 0.934 183 S CB -0.235 63.002 63.200 0.061 0.000 0.766 183 S HN 0.369 nan 8.310 nan 0.000 0.533 184 L N 1.212 122.488 121.223 0.088 0.000 2.270 184 L HA 0.323 4.685 4.340 0.036 0.000 0.210 184 L C 0.371 177.323 176.870 0.136 0.000 1.104 184 L CA 0.900 55.814 54.840 0.124 0.000 0.804 184 L CB -0.339 41.804 42.059 0.140 0.000 0.937 184 L HN 0.193 nan 8.230 nan 0.000 0.450 185 L N 1.825 123.135 121.223 0.145 0.000 2.467 185 L HA 0.206 4.567 4.340 0.036 0.000 0.270 185 L C -1.728 175.263 176.870 0.202 0.000 1.205 185 L CA -1.711 53.227 54.840 0.163 0.000 0.828 185 L CB -0.363 41.791 42.059 0.159 0.000 1.101 185 L HN 0.074 nan 8.230 nan 0.000 0.479 186 P HA 0.096 nan 4.420 nan 0.000 0.272 186 P C -2.219 175.198 177.300 0.194 0.000 1.240 186 P CA -1.291 61.904 63.100 0.159 0.000 0.791 186 P CB 0.103 31.876 31.700 0.121 0.000 0.978 187 P HA -0.085 nan 4.420 nan 0.000 0.217 187 P C 0.822 178.045 177.300 -0.128 0.000 1.150 187 P CA 1.115 64.195 63.100 -0.034 0.000 0.832 187 P CB 0.082 31.752 31.700 -0.049 0.000 0.787 188 S N -0.603 115.082 115.700 -0.025 0.000 2.513 188 S HA 0.222 4.714 4.470 0.036 0.000 0.276 188 S C -0.173 174.546 174.600 0.198 0.000 1.254 188 S CA -0.725 57.453 58.200 -0.037 0.000 1.053 188 S CB -0.101 63.053 63.200 -0.076 0.000 0.958 188 S HN 0.032 nan 8.310 nan 0.000 0.491 189 W N 2.690 123.962 121.300 -0.046 0.000 3.194 189 W HA 0.346 5.029 4.660 0.039 0.000 0.408 189 W C -0.269 176.284 176.519 0.056 0.000 1.072 189 W CA -1.412 55.934 57.345 0.002 0.000 1.953 189 W CB -0.977 28.492 29.460 0.015 0.000 1.091 189 W HN 0.547 nan 8.180 nan 0.000 0.699 190 D N 0.935 121.390 120.400 0.091 0.000 2.414 190 D HA 0.168 4.830 4.640 0.036 0.000 0.242 190 D C -0.063 176.176 176.300 -0.103 0.000 1.129 190 D CA 0.733 54.667 54.000 -0.109 0.000 0.885 190 D CB 0.705 41.181 40.800 -0.540 0.000 1.198 190 D HN 0.135 nan 8.370 nan 0.000 0.437 191 Y N -1.395 118.908 120.300 0.005 0.000 2.655 191 Y HA 0.624 5.195 4.550 0.035 0.000 0.336 191 Y C -1.429 174.557 175.900 0.142 0.000 1.154 191 Y CA -1.461 56.638 58.100 -0.002 0.000 1.055 191 Y CB 0.994 39.481 38.460 0.045 0.000 1.295 191 Y HN 0.224 nan 8.280 nan 0.000 0.465 192 W N 0.812 122.408 121.300 0.493 0.000 2.639 192 W HA 0.659 5.341 4.660 0.036 0.000 0.347 192 W C -0.669 176.116 176.519 0.442 0.000 1.067 192 W CA -0.714 56.857 57.345 0.378 0.000 1.218 192 W CB 2.263 31.915 29.460 0.321 0.000 1.393 192 W HN 0.728 nan 8.180 nan 0.000 0.557 193 T N 2.257 117.176 114.554 0.608 0.000 2.923 193 T HA 0.657 5.029 4.350 0.036 0.000 0.311 193 T C -1.763 173.198 174.700 0.436 0.000 1.183 193 T CA -0.251 62.121 62.100 0.454 0.000 1.020 193 T CB 1.358 70.442 68.868 0.360 0.000 1.165 193 T HN 0.347 nan 8.240 nan 0.000 0.482 194 Y N 1.643 122.076 120.300 0.221 0.000 2.641 194 Y HA 0.732 5.297 4.550 0.025 0.000 0.333 194 Y C -3.272 172.752 175.900 0.205 0.000 1.174 194 Y CA -2.243 55.963 58.100 0.176 0.000 1.057 194 Y CB 0.799 39.347 38.460 0.147 0.000 1.322 194 Y HN 0.419 nan 8.280 nan 0.000 0.457 195 P HA 0.483 nan 4.420 nan 0.000 0.287 195 P C -0.476 176.891 177.300 0.111 0.000 1.281 195 P CA 0.456 63.580 63.100 0.040 0.000 0.781 195 P CB 1.848 33.605 31.700 0.096 0.000 0.903 196 G N 1.893 110.747 108.800 0.089 0.000 3.003 196 G HA2 0.657 4.639 3.960 0.036 0.000 0.243 196 G HA3 0.657 4.639 3.960 0.036 0.000 0.243 196 G C -0.929 174.120 174.900 0.249 0.000 1.176 196 G CA -0.381 44.891 45.100 0.286 0.000 0.812 196 G HN 0.644 nan 8.290 nan 0.000 0.584 197 S N -1.552 114.373 115.700 0.376 0.000 2.732 197 S HA 0.725 5.216 4.470 0.036 0.000 0.293 197 S C -0.594 174.193 174.600 0.313 0.000 1.159 197 S CA -0.773 57.564 58.200 0.227 0.000 0.847 197 S CB 1.004 64.285 63.200 0.135 0.000 1.169 197 S HN 0.605 nan 8.310 nan 0.000 0.501 198 L N 1.485 122.787 121.223 0.132 0.000 2.439 198 L HA 0.301 4.663 4.340 0.036 0.000 0.269 198 L C 1.589 178.551 176.870 0.153 0.000 1.179 198 L CA -0.021 54.900 54.840 0.136 0.000 0.828 198 L CB 0.761 42.815 42.059 -0.007 0.000 1.106 198 L HN 1.080 nan 8.230 nan 0.000 0.467 199 T N -1.366 113.324 114.554 0.227 0.000 3.163 199 T HA 0.275 4.647 4.350 0.036 0.000 0.252 199 T C 0.030 174.791 174.700 0.102 0.000 1.056 199 T CA -0.253 61.951 62.100 0.173 0.000 0.947 199 T CB -0.388 68.583 68.868 0.173 0.000 1.016 199 T HN 0.369 nan 8.240 nan 0.000 0.554 200 V N -3.431 116.386 119.914 -0.161 0.000 3.007 200 V HA 0.731 4.873 4.120 0.036 0.000 0.311 200 V C -3.285 172.164 176.094 -1.074 0.000 1.120 200 V CA -3.467 58.389 62.300 -0.740 0.000 0.980 200 V CB 1.757 33.286 31.823 -0.490 0.000 1.033 200 V HN -0.193 nan 8.190 nan 0.000 0.429 201 P HA 0.188 nan 4.420 nan 0.000 0.267 201 P C -1.994 174.666 177.300 -1.068 0.000 1.200 201 P CA -0.766 61.209 63.100 -1.875 0.000 0.772 201 P CB 0.137 29.980 31.700 -3.096 0.000 0.855 202 P HA -0.007 nan 4.420 nan 0.000 0.239 202 P C 0.232 177.309 177.300 -0.372 0.000 1.184 202 P CA 0.479 63.268 63.100 -0.518 0.000 0.760 202 P CB -0.115 31.507 31.700 -0.131 0.000 0.884 203 L N -2.754 118.230 121.223 -0.397 0.000 3.843 203 L HA -0.201 4.161 4.340 0.036 0.000 0.411 203 L C 0.337 177.150 176.870 -0.096 0.000 1.205 203 L CA 0.006 54.723 54.840 -0.206 0.000 0.945 203 L CB -2.314 39.643 42.059 -0.170 0.000 1.929 203 L HN 0.080 nan 8.230 nan 0.000 0.934 204 L N 0.856 122.003 121.223 -0.126 0.000 2.490 204 L HA 0.022 4.384 4.340 0.036 0.000 0.274 204 L C 1.239 178.069 176.870 -0.067 0.000 1.201 204 L CA 0.404 55.174 54.840 -0.118 0.000 0.869 204 L CB 0.194 42.101 42.059 -0.254 0.000 1.123 204 L HN 0.165 nan 8.230 nan 0.000 0.484 205 E N 2.086 122.266 120.200 -0.033 0.000 1.979 205 E HA 0.057 4.429 4.350 0.036 0.000 0.285 205 E C 0.140 176.723 176.600 -0.027 0.000 1.188 205 E CA -0.060 56.342 56.400 0.003 0.000 1.214 205 E CB 0.170 29.888 29.700 0.030 0.000 1.210 205 E HN 0.657 nan 8.360 nan 0.000 0.477 206 S N -0.781 114.880 115.700 -0.064 0.000 2.900 206 S HA 0.154 4.645 4.470 0.036 0.000 0.253 206 S C 0.187 174.727 174.600 -0.100 0.000 1.029 206 S CA -0.480 57.666 58.200 -0.090 0.000 1.096 206 S CB 0.467 63.567 63.200 -0.167 0.000 1.067 206 S HN 0.066 nan 8.310 nan 0.000 0.610 207 V N 2.446 122.287 119.914 -0.121 0.000 2.394 207 V HA 0.473 4.615 4.120 0.036 0.000 0.282 207 V C -0.055 175.857 176.094 -0.304 0.000 1.031 207 V CA -0.289 61.844 62.300 -0.279 0.000 0.881 207 V CB 1.410 32.937 31.823 -0.494 0.000 0.982 207 V HN 0.376 nan 8.190 nan 0.000 0.451 208 T N 4.944 119.288 114.554 -0.351 0.000 2.762 208 T HA 0.286 4.657 4.350 0.036 0.000 0.303 208 T C -0.470 173.971 174.700 -0.431 0.000 0.977 208 T CA -0.063 61.855 62.100 -0.304 0.000 0.961 208 T CB 0.020 68.716 68.868 -0.286 0.000 0.944 208 T HN 0.567 nan 8.240 nan 0.000 0.481 209 W N 3.666 124.731 121.300 -0.392 0.000 2.272 209 W HA 0.528 5.196 4.660 0.013 0.000 0.318 209 W C 0.100 176.478 176.519 -0.235 0.000 1.255 209 W CA -0.716 56.404 57.345 -0.374 0.000 1.200 209 W CB 0.502 29.589 29.460 -0.621 0.000 1.170 209 W HN 0.463 nan 8.180 nan 0.000 0.549 210 I N 4.806 125.404 120.570 0.047 0.000 2.495 210 I HA 0.153 4.345 4.170 0.036 0.000 0.277 210 I C -0.804 175.378 176.117 0.109 0.000 1.045 210 I CA -0.777 60.518 61.300 -0.008 0.000 1.135 210 I CB 0.706 38.516 38.000 -0.317 0.000 1.241 210 I HN -0.077 nan 8.210 nan 0.000 0.469 211 V N 6.767 126.827 119.914 0.243 0.000 2.364 211 V HA 0.328 4.470 4.120 0.036 0.000 0.272 211 V C 0.466 176.699 176.094 0.232 0.000 1.036 211 V CA -0.535 61.866 62.300 0.167 0.000 0.880 211 V CB 1.352 33.266 31.823 0.151 0.000 0.991 211 V HN 0.487 nan 8.190 nan 0.000 0.460 212 L N 4.553 125.816 121.223 0.066 0.000 2.416 212 L HA 0.222 4.584 4.340 0.036 0.000 0.272 212 L C 1.653 178.540 176.870 0.028 0.000 1.161 212 L CA -0.048 54.816 54.840 0.041 0.000 0.845 212 L CB 0.525 42.593 42.059 0.015 0.000 1.119 212 L HN 0.712 nan 8.230 nan 0.000 0.464 213 K N 2.601 122.855 120.400 -0.243 0.000 2.057 213 K HA -0.122 4.219 4.320 0.036 0.000 0.206 213 K C 0.913 177.505 176.600 -0.013 0.000 1.050 213 K CA 0.890 56.956 56.287 -0.369 0.000 0.935 213 K CB 0.156 32.062 32.500 -0.990 0.000 0.715 213 K HN 0.629 nan 8.250 nan 0.000 0.439 214 Q N 2.357 122.122 119.800 -0.058 0.000 2.295 214 Q HA 0.183 4.545 4.340 0.036 0.000 0.259 214 Q C -2.304 173.732 176.000 0.058 0.000 0.976 214 Q CA -2.408 53.403 55.803 0.012 0.000 0.923 214 Q CB 1.097 29.826 28.738 -0.014 0.000 1.185 214 Q HN 0.151 nan 8.270 nan 0.000 0.410 215 P HA 0.231 nan 4.420 nan 0.000 0.278 215 P C -0.639 176.695 177.300 0.057 0.000 1.266 215 P CA -0.364 62.742 63.100 0.009 0.000 0.807 215 P CB 0.950 32.570 31.700 -0.133 0.000 1.094 216 I N -2.003 118.610 120.570 0.071 0.000 2.797 216 I HA 0.538 4.730 4.170 0.036 0.000 0.307 216 I C -0.250 175.928 176.117 0.101 0.000 1.033 216 I CA -1.130 60.224 61.300 0.091 0.000 1.071 216 I CB 1.731 39.794 38.000 0.105 0.000 1.255 216 I HN 0.083 nan 8.210 nan 0.000 0.445 217 N N 3.326 122.086 118.700 0.100 0.000 2.495 217 N HA 0.645 5.407 4.740 0.036 0.000 0.280 217 N C -1.096 174.480 175.510 0.110 0.000 1.168 217 N CA -0.335 52.777 53.050 0.103 0.000 0.978 217 N CB 2.594 41.133 38.487 0.086 0.000 1.191 217 N HN 0.717 nan 8.380 nan 0.000 0.497 218 I N -0.180 120.456 120.570 0.110 0.000 2.722 218 I HA 0.165 4.357 4.170 0.036 0.000 0.292 218 I C -0.190 175.982 176.117 0.092 0.000 1.267 218 I CA -0.499 60.871 61.300 0.116 0.000 1.036 218 I CB 1.698 39.788 38.000 0.150 0.000 1.281 218 I HN 0.608 nan 8.210 nan 0.000 0.423 219 S N 3.619 119.362 115.700 0.073 0.000 2.614 219 S HA 0.175 4.666 4.470 0.036 0.000 0.265 219 S C 1.229 175.857 174.600 0.047 0.000 1.303 219 S CA 0.095 58.325 58.200 0.050 0.000 1.000 219 S CB 1.550 64.769 63.200 0.031 0.000 0.935 219 S HN 0.801 nan 8.310 nan 0.000 0.551 220 S N 1.451 117.171 115.700 0.034 0.000 2.399 220 S HA -0.215 4.277 4.470 0.036 0.000 0.231 220 S C 1.642 176.245 174.600 0.006 0.000 1.022 220 S CA 1.177 59.393 58.200 0.026 0.000 0.983 220 S CB -0.777 62.434 63.200 0.019 0.000 0.803 220 S HN 0.764 nan 8.310 nan 0.000 0.480 221 Q N 1.378 121.174 119.800 -0.006 0.000 2.079 221 Q HA 0.025 4.386 4.340 0.036 0.000 0.200 221 Q C 2.493 178.458 176.000 -0.060 0.000 0.974 221 Q CA 1.657 57.440 55.803 -0.033 0.000 0.840 221 Q CB -0.425 28.294 28.738 -0.032 0.000 0.898 221 Q HN 0.712 nan 8.270 nan 0.000 0.430 222 Q N -0.320 119.458 119.800 -0.036 0.000 2.079 222 Q HA -0.135 4.227 4.340 0.036 0.000 0.200 222 Q C 1.931 177.899 176.000 -0.053 0.000 0.974 222 Q CA 0.996 56.759 55.803 -0.066 0.000 0.840 222 Q CB -0.176 28.571 28.738 0.015 0.000 0.898 222 Q HN 0.263 nan 8.270 nan 0.000 0.430 223 L N 0.706 121.967 121.223 0.063 0.000 2.093 223 L HA -0.073 4.289 4.340 0.036 0.000 0.208 223 L C 2.130 178.989 176.870 -0.019 0.000 1.085 223 L CA 1.912 56.834 54.840 0.138 0.000 0.755 223 L CB -0.804 41.317 42.059 0.103 0.000 0.904 223 L HN 0.117 nan 8.230 nan 0.000 0.435 224 A N -0.831 121.951 122.820 -0.064 0.000 2.024 224 A HA -0.257 4.085 4.320 0.036 0.000 0.220 224 A C 2.316 179.799 177.584 -0.168 0.000 1.164 224 A CA 1.800 53.777 52.037 -0.099 0.000 0.643 224 A CB -0.553 18.403 19.000 -0.074 0.000 0.806 224 A HN 0.408 nan 8.150 nan 0.000 0.451 225 K N -0.588 119.661 120.400 -0.251 0.000 2.147 225 K HA -0.064 4.278 4.320 0.036 0.000 0.205 225 K C 1.313 177.655 176.600 -0.431 0.000 1.049 225 K CA 1.522 57.598 56.287 -0.351 0.000 0.936 225 K CB -0.588 31.627 32.500 -0.475 0.000 0.722 225 K HN 0.494 nan 8.250 nan 0.000 0.446 226 F N 0.440 120.160 119.950 -0.382 0.000 2.234 226 F HA -0.059 4.492 4.527 0.039 0.000 0.299 226 F C 1.912 177.418 175.800 -0.490 0.000 1.087 226 F CA 0.972 58.588 58.000 -0.640 0.000 1.340 226 F CB -0.025 38.146 39.000 -1.381 0.000 1.031 226 F HN -0.069 nan 8.300 nan 0.000 0.500 227 R N -0.047 120.319 120.500 -0.223 0.000 2.316 227 R HA -0.054 4.307 4.340 0.036 0.000 0.202 227 R C 2.006 178.407 176.300 0.169 0.000 1.029 227 R CA 1.119 57.261 56.100 0.070 0.000 1.018 227 R CB -0.533 29.784 30.300 0.028 0.000 0.888 227 R HN 0.303 nan 8.270 nan 0.000 0.471 228 S N 0.003 115.762 115.700 0.099 0.000 2.558 228 S HA 0.097 4.589 4.470 0.036 0.000 0.217 228 S C 0.903 175.721 174.600 0.364 0.000 0.975 228 S CA -0.199 58.136 58.200 0.225 0.000 0.912 228 S CB -0.020 63.219 63.200 0.065 0.000 0.776 228 S HN 0.088 nan 8.310 nan 0.000 0.526 229 L N 1.625 123.019 121.223 0.285 0.000 2.436 229 L HA 0.414 4.775 4.340 0.036 0.000 0.265 229 L C 0.048 177.052 176.870 0.223 0.000 1.168 229 L CA -0.535 54.444 54.840 0.231 0.000 0.815 229 L CB 0.717 42.951 42.059 0.290 0.000 1.109 229 L HN 0.220 nan 8.230 nan 0.000 0.462 230 L N 1.321 122.573 121.223 0.050 0.000 2.344 230 L HA 0.268 4.630 4.340 0.036 0.000 0.272 230 L C 0.669 177.534 176.870 -0.008 0.000 1.035 230 L CA -0.775 54.023 54.840 -0.070 0.000 0.807 230 L CB 1.721 43.654 42.059 -0.210 0.000 1.237 230 L HN 0.841 nan 8.230 nan 0.000 0.442 231 C N -2.513 116.777 119.300 -0.016 0.000 2.754 231 C HA 0.271 4.753 4.460 0.036 0.000 0.276 231 C C 1.019 175.951 174.990 -0.097 0.000 1.264 231 C CA -0.317 58.674 59.018 -0.045 0.000 1.700 231 C CB -1.630 26.118 27.740 0.012 0.000 1.885 231 C HN 0.805 nan 8.230 nan 0.000 0.607 232 T N -1.298 113.200 114.554 -0.094 0.000 2.932 232 T HA 0.772 5.144 4.350 0.036 0.000 0.289 232 T C -0.136 174.505 174.700 -0.098 0.000 1.039 232 T CA 0.157 62.200 62.100 -0.096 0.000 1.024 232 T CB 1.841 70.656 68.868 -0.087 0.000 1.090 232 T HN 0.659 nan 8.240 nan 0.000 0.496 233 A N 0.820 123.588 122.820 -0.087 0.000 2.257 233 A HA 0.570 4.911 4.320 0.036 0.000 0.289 233 A C 0.319 177.862 177.584 -0.067 0.000 1.095 233 A CA -0.810 51.182 52.037 -0.075 0.000 0.836 233 A CB 0.122 19.080 19.000 -0.069 0.000 1.111 233 A HN 0.993 nan 8.150 nan 0.000 0.497 234 E N -0.580 119.586 120.200 -0.057 0.000 2.415 234 E HA 0.337 4.709 4.350 0.036 0.000 0.263 234 E C 1.115 177.689 176.600 -0.044 0.000 0.995 234 E CA 1.048 57.419 56.400 -0.050 0.000 0.915 234 E CB 0.059 29.735 29.700 -0.040 0.000 0.951 234 E HN 1.390 nan 8.360 nan 0.000 0.449 235 G N 3.665 112.440 108.800 -0.042 0.000 2.195 235 G HA2 -0.259 3.723 3.960 0.036 0.000 0.246 235 G HA3 -0.259 3.723 3.960 0.036 0.000 0.246 235 G C -0.062 174.816 174.900 -0.037 0.000 0.984 235 G CA 0.358 45.437 45.100 -0.035 0.000 0.633 235 G HN 0.592 nan 8.290 nan 0.000 0.525 236 E N 0.252 120.425 120.200 -0.045 0.000 2.232 236 E HA 0.677 5.049 4.350 0.036 0.000 0.264 236 E C 0.530 177.102 176.600 -0.047 0.000 0.973 236 E CA -0.508 55.866 56.400 -0.044 0.000 0.849 236 E CB 1.468 31.139 29.700 -0.049 0.000 1.198 236 E HN 0.694 nan 8.360 nan 0.000 0.407 237 A N 1.114 123.911 122.820 -0.039 0.000 2.540 237 A HA 0.349 4.691 4.320 0.036 0.000 0.239 237 A C 0.129 177.681 177.584 -0.053 0.000 1.061 237 A CA 0.179 52.195 52.037 -0.036 0.000 0.758 237 A CB -0.040 18.945 19.000 -0.024 0.000 0.991 237 A HN 0.592 nan 8.150 nan 0.000 0.502 238 A N 1.668 124.446 122.820 -0.070 0.000 2.340 238 A HA 0.660 5.002 4.320 0.036 0.000 0.268 238 A C 0.406 177.929 177.584 -0.101 0.000 1.100 238 A CA 0.286 52.244 52.037 -0.132 0.000 0.803 238 A CB 0.324 19.207 19.000 -0.195 0.000 1.043 238 A HN 2.459 nan 8.150 nan 0.000 0.488 239 A N 1.608 124.342 122.820 -0.145 0.000 2.456 239 A HA 0.620 4.962 4.320 0.036 0.000 0.288 239 A C -0.899 176.650 177.584 -0.059 0.000 1.042 239 A CA -0.527 51.497 52.037 -0.020 0.000 0.738 239 A CB 0.419 19.451 19.000 0.052 0.000 1.266 239 A HN 0.632 nan 8.150 nan 0.000 0.407 240 F N 1.221 121.226 119.950 0.092 0.000 2.418 240 F HA 0.365 4.914 4.527 0.035 0.000 0.341 240 F C 0.867 176.762 175.800 0.157 0.000 1.120 240 F CA -0.208 57.861 58.000 0.116 0.000 1.232 240 F CB 1.196 40.264 39.000 0.113 0.000 1.175 240 F HN 0.449 nan 8.300 nan 0.000 0.569 241 L N 5.237 126.699 121.223 0.398 0.000 2.423 241 L HA 0.159 4.521 4.340 0.036 0.000 0.249 241 L C 0.873 178.053 176.870 0.517 0.000 1.276 241 L CA 0.051 55.112 54.840 0.367 0.000 1.199 241 L CB -0.367 41.917 42.059 0.376 0.000 1.407 241 L HN 0.592 nan 8.230 nan 0.000 0.410 242 V N -0.449 119.709 119.914 0.407 0.000 2.667 242 V HA 0.147 4.289 4.120 0.036 0.000 0.252 242 V C 0.949 177.299 176.094 0.427 0.000 1.065 242 V CA 0.978 63.524 62.300 0.410 0.000 1.083 242 V CB -0.387 31.594 31.823 0.263 0.000 0.692 242 V HN 0.660 nan 8.190 nan 0.000 0.468 243 S N 1.777 117.591 115.700 0.189 0.000 2.543 243 S HA 0.610 5.102 4.470 0.036 0.000 0.271 243 S C -0.830 173.508 174.600 -0.438 0.000 1.148 243 S CA -0.160 58.034 58.200 -0.011 0.000 0.914 243 S CB 1.469 64.731 63.200 0.103 0.000 1.096 243 S HN 0.808 nan 8.310 nan 0.000 0.471 244 N N 2.450 120.679 118.700 -0.785 0.000 2.595 244 N HA 0.143 4.904 4.740 0.036 0.000 0.291 244 N C -0.815 174.196 175.510 -0.832 0.000 1.706 244 N CA -0.501 51.618 53.050 -1.552 0.000 0.867 244 N CB -0.232 37.442 38.487 -1.355 0.000 1.414 244 N HN 0.740 nan 8.380 nan 0.000 0.492 245 H N -1.289 117.536 119.070 -0.407 0.000 2.524 245 H HA 0.546 5.123 4.556 0.035 0.000 0.353 245 H C -0.913 174.459 175.328 0.073 0.000 1.136 245 H CA -0.719 55.282 56.048 -0.080 0.000 1.193 245 H CB 2.021 31.753 29.762 -0.050 0.000 1.558 245 H HN 0.086 nan 8.280 nan 0.000 0.515 246 R N 2.587 123.137 120.500 0.083 0.000 2.404 246 R HA 0.343 4.705 4.340 0.036 0.000 0.291 246 R C -2.617 173.644 176.300 -0.067 0.000 1.025 246 R CA -1.595 54.477 56.100 -0.046 0.000 0.991 246 R CB 0.795 31.110 30.300 0.024 0.000 1.053 246 R HN 0.414 nan 8.270 nan 0.000 0.479 247 P HA 0.156 nan 4.420 nan 0.000 0.272 247 P C -2.552 174.697 177.300 -0.085 0.000 1.240 247 P CA -1.150 61.902 63.100 -0.081 0.000 0.791 247 P CB 0.158 31.783 31.700 -0.125 0.000 0.978 248 P HA 0.088 nan 4.420 nan 0.000 0.268 248 P C -0.534 176.710 177.300 -0.094 0.000 1.205 248 P CA 0.272 63.312 63.100 -0.100 0.000 0.771 248 P CB 0.337 31.989 31.700 -0.081 0.000 0.858 249 Q N 2.623 122.365 119.800 -0.097 0.000 2.241 249 Q HA 0.462 4.824 4.340 0.036 0.000 0.262 249 Q C -2.266 173.695 176.000 -0.064 0.000 1.014 249 Q CA -2.314 53.448 55.803 -0.068 0.000 0.885 249 Q CB -0.266 28.447 28.738 -0.042 0.000 1.311 249 Q HN 0.280 nan 8.270 nan 0.000 0.461 250 P HA -0.029 nan 4.420 nan 0.000 0.264 250 P C 0.549 177.827 177.300 -0.037 0.000 1.193 250 P CA -0.057 63.020 63.100 -0.040 0.000 0.763 250 P CB 0.460 32.145 31.700 -0.025 0.000 0.810 251 L N 3.796 124.988 121.223 -0.052 0.000 2.141 251 L HA -0.099 4.263 4.340 0.036 0.000 0.209 251 L C 0.675 177.536 176.870 -0.014 0.000 1.094 251 L CA 1.478 56.285 54.840 -0.055 0.000 0.763 251 L CB -0.753 41.260 42.059 -0.075 0.000 0.908 251 L HN 0.313 nan 8.230 nan 0.000 0.437 252 K N 0.377 120.771 120.400 -0.010 0.000 3.077 252 K HA -0.224 4.117 4.320 0.036 0.000 0.264 252 K C 1.029 177.636 176.600 0.012 0.000 1.008 252 K CA 0.795 57.084 56.287 0.005 0.000 0.740 252 K CB -2.551 29.959 32.500 0.017 0.000 1.273 252 K HN 0.730 nan 8.250 nan 0.000 0.477 253 G N -0.376 108.426 108.800 0.003 0.000 2.162 253 G HA2 -0.388 3.593 3.960 0.036 0.000 0.260 253 G HA3 -0.388 3.593 3.960 0.036 0.000 0.260 253 G C 0.300 175.213 174.900 0.021 0.000 0.976 253 G CA 0.774 45.880 45.100 0.009 0.000 0.655 253 G HN 0.461 nan 8.290 nan 0.000 0.533 254 R N 0.368 120.886 120.500 0.030 0.000 2.679 254 R HA 0.439 4.801 4.340 0.036 0.000 0.269 254 R C 0.341 176.669 176.300 0.046 0.000 1.076 254 R CA 0.174 56.310 56.100 0.061 0.000 1.160 254 R CB 0.421 30.786 30.300 0.108 0.000 1.054 254 R HN 0.223 nan 8.270 nan 0.000 0.507 255 K N 1.625 122.071 120.400 0.077 0.000 2.235 255 K HA 0.286 4.628 4.320 0.036 0.000 0.266 255 K C -0.913 175.754 176.600 0.112 0.000 0.980 255 K CA -0.646 55.681 56.287 0.066 0.000 0.849 255 K CB 2.045 34.580 32.500 0.058 0.000 1.098 255 K HN 0.195 nan 8.250 nan 0.000 0.445 256 V N 4.330 124.289 119.914 0.075 0.000 2.383 256 V HA 0.298 4.440 4.120 0.036 0.000 0.275 256 V C 0.203 176.384 176.094 0.145 0.000 1.036 256 V CA -0.664 61.711 62.300 0.124 0.000 0.889 256 V CB 0.748 32.567 31.823 -0.006 0.000 0.985 256 V HN 0.649 nan 8.190 nan 0.000 0.459 257 R N 2.901 123.526 120.500 0.209 0.000 2.604 257 R HA 0.843 5.205 4.340 0.036 0.000 0.287 257 R C -0.435 175.991 176.300 0.211 0.000 0.970 257 R CA -0.541 55.650 56.100 0.152 0.000 0.946 257 R CB 2.077 32.432 30.300 0.091 0.000 1.127 257 R HN 0.769 nan 8.270 nan 0.000 0.473 258 A N 0.520 123.374 122.820 0.057 0.000 2.337 258 A HA 0.316 4.657 4.320 0.036 0.000 0.329 258 A C 0.565 178.005 177.584 -0.240 0.000 1.146 258 A CA -0.682 51.265 52.037 -0.149 0.000 0.800 258 A CB 1.330 20.031 19.000 -0.499 0.000 1.220 258 A HN 0.826 nan 8.150 nan 0.000 0.472 259 S N 0.626 116.127 115.700 -0.332 0.000 2.575 259 S HA 0.355 4.847 4.470 0.036 0.000 0.215 259 S C 0.078 174.769 174.600 0.152 0.000 0.966 259 S CA 0.079 58.117 58.200 -0.270 0.000 0.911 259 S CB -0.799 61.862 63.200 -0.898 0.000 0.780 259 S HN 1.098 nan 8.310 nan 0.000 0.514 260 F N 0.373 120.373 119.950 0.084 0.000 2.620 260 F HA 0.875 5.423 4.527 0.035 0.000 0.320 260 F C -0.384 175.484 175.800 0.114 0.000 1.069 260 F CA -1.234 56.832 58.000 0.111 0.000 0.953 260 F CB 0.850 39.810 39.000 -0.067 0.000 1.322 260 F HN 0.224 nan 8.300 nan 0.000 0.479 261 H N 0.000 118.931 119.070 -0.232 0.000 2.539 261 H HA 0.000 4.578 4.556 0.037 0.000 0.296 261 H CA 0.000 55.831 56.048 -0.362 0.000 1.023 261 H CB 0.000 29.232 29.762 -0.884 0.000 1.292 261 H HN 0.000 nan 8.280 nan 0.000 0.496