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 3pd4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEEARV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 2 R N 3.008 123.547 120.500 0.064 0.000 2.387 2 R HA 0.834 5.150 4.340 -0.039 0.000 0.314 2 R C -2.128 174.228 176.300 0.094 0.000 0.958 2 R CA -0.321 55.822 56.100 0.072 0.000 0.846 2 R CB 1.858 32.204 30.300 0.076 0.000 1.147 2 R HN 0.460 nan 8.270 nan 0.000 0.447 3 V N 5.792 125.755 119.914 0.082 0.000 2.540 3 V HA 0.508 4.605 4.120 -0.039 0.000 0.302 3 V C -1.118 175.031 176.094 0.091 0.000 1.035 3 V CA -0.938 61.416 62.300 0.090 0.000 0.873 3 V CB 1.627 33.486 31.823 0.061 0.000 0.992 3 V HN 0.650 nan 8.190 nan 0.000 0.428 4 L N 6.430 127.729 121.223 0.127 0.000 2.342 4 L HA 0.629 4.946 4.340 -0.039 0.000 0.276 4 L C -1.011 175.951 176.870 0.153 0.000 0.997 4 L CA 0.030 54.940 54.840 0.116 0.000 0.838 4 L CB 1.285 43.392 42.059 0.080 0.000 1.224 4 L HN 0.564 nan 8.230 nan 0.000 0.416 5 L N 6.366 127.644 121.223 0.092 0.000 2.265 5 L HA 0.516 4.833 4.340 -0.039 0.000 0.289 5 L C -0.733 176.190 176.870 0.088 0.000 1.033 5 L CA -0.450 54.433 54.840 0.072 0.000 0.814 5 L CB 1.318 43.393 42.059 0.028 0.000 1.203 5 L HN 0.451 nan 8.230 nan 0.000 0.423 6 I N 3.036 123.671 120.570 0.108 0.000 2.390 6 I HA 0.192 4.339 4.170 -0.039 0.000 0.283 6 I C -0.032 176.157 176.117 0.121 0.000 1.016 6 I CA -0.669 60.697 61.300 0.110 0.000 1.151 6 I CB 0.950 39.044 38.000 0.157 0.000 1.293 6 I HN 0.494 nan 8.210 nan 0.000 0.458 7 H N 5.468 124.542 119.070 0.007 0.000 2.878 7 H HA 0.450 4.983 4.556 -0.038 0.000 0.290 7 H C -0.610 174.704 175.328 -0.022 0.000 1.065 7 H CA 0.193 56.248 56.048 0.011 0.000 1.477 7 H CB 0.641 30.436 29.762 0.055 0.000 1.484 7 H HN 0.518 nan 8.280 nan 0.000 0.504 8 S N 3.690 119.332 115.700 -0.096 0.000 2.568 8 S HA 0.163 4.610 4.470 -0.039 0.000 0.293 8 S C 0.501 174.978 174.600 -0.205 0.000 1.089 8 S CA -0.887 57.202 58.200 -0.185 0.000 0.945 8 S CB 1.633 64.755 63.200 -0.130 0.000 1.077 8 S HN 0.703 nan 8.310 nan 0.000 0.485 9 D N 0.247 120.499 120.400 -0.247 0.000 2.162 9 D HA 0.072 4.688 4.640 -0.039 0.000 0.203 9 D C 0.100 176.420 176.300 0.034 0.000 0.967 9 D CA 1.648 55.575 54.000 -0.122 0.000 0.840 9 D CB 0.102 40.830 40.800 -0.120 0.000 0.972 9 D HN 0.677 nan 8.370 nan 0.000 0.482 10 Y N -1.429 118.859 120.300 -0.019 0.000 2.713 10 Y HA 0.578 5.102 4.550 -0.043 0.000 0.335 10 Y C -1.787 174.097 175.900 -0.026 0.000 1.222 10 Y CA -1.699 56.395 58.100 -0.011 0.000 1.061 10 Y CB 1.073 39.530 38.460 -0.005 0.000 1.314 10 Y HN -0.243 nan 8.280 nan 0.000 0.453 11 I N 1.399 122.082 120.570 0.188 0.000 2.571 11 I HA 0.547 4.694 4.170 -0.039 0.000 0.289 11 I C -1.509 174.652 176.117 0.074 0.000 1.115 11 I CA -0.584 60.742 61.300 0.043 0.000 1.045 11 I CB 1.998 39.788 38.000 -0.351 0.000 1.238 11 I HN 0.866 nan 8.210 nan 0.000 0.424 12 E N 6.206 126.520 120.200 0.190 0.000 2.317 12 E HA 0.605 4.932 4.350 -0.039 0.000 0.270 12 E C -2.041 174.731 176.600 0.287 0.000 0.885 12 E CA -0.657 55.816 56.400 0.121 0.000 0.760 12 E CB 2.221 31.962 29.700 0.069 0.000 1.227 12 E HN 0.520 nan 8.360 nan 0.000 0.434 13 Y N -0.021 120.396 120.300 0.195 0.000 2.562 13 Y HA 0.565 5.089 4.550 -0.043 0.000 0.345 13 Y C -1.333 174.667 175.900 0.167 0.000 1.045 13 Y CA -1.083 57.173 58.100 0.260 0.000 1.028 13 Y CB 1.505 40.140 38.460 0.292 0.000 1.297 13 Y HN 0.385 nan 8.280 nan 0.000 0.463 14 E N 2.601 123.004 120.200 0.338 0.000 2.216 14 E HA 0.471 4.797 4.350 -0.039 0.000 0.260 14 E C -1.453 175.333 176.600 0.310 0.000 0.880 14 E CA -0.929 55.604 56.400 0.222 0.000 0.765 14 E CB 2.126 31.897 29.700 0.118 0.000 1.174 14 E HN 0.751 nan 8.360 nan 0.000 0.417 15 V N 5.327 125.409 119.914 0.279 0.000 2.540 15 V HA -0.047 4.050 4.120 -0.039 0.000 0.297 15 V C 0.748 176.931 176.094 0.149 0.000 1.024 15 V CA 0.890 63.285 62.300 0.158 0.000 1.105 15 V CB 0.667 32.463 31.823 -0.045 0.000 0.938 15 V HN 0.729 nan 8.190 nan 0.000 0.482 16 K N 2.552 123.077 120.400 0.209 0.000 4.564 16 K HA 0.340 4.636 4.320 -0.039 0.000 0.234 16 K C -0.240 176.513 176.600 0.256 0.000 1.062 16 K CA -0.859 55.551 56.287 0.205 0.000 1.948 16 K CB 0.153 32.775 32.500 0.202 0.000 2.935 16 K HN 0.553 nan 8.250 nan 0.000 0.681 17 D N 1.599 122.185 120.400 0.310 0.000 2.371 17 D HA 0.142 4.759 4.640 -0.039 0.000 0.242 17 D C -0.259 176.236 176.300 0.324 0.000 1.218 17 D CA 0.234 54.425 54.000 0.319 0.000 0.945 17 D CB 0.643 41.652 40.800 0.348 0.000 1.137 17 D HN 0.288 nan 8.370 nan 0.000 0.464 18 K N -0.182 120.320 120.400 0.170 0.000 2.249 18 K HA 0.568 4.865 4.320 -0.039 0.000 0.280 18 K C 0.466 176.899 176.600 -0.277 0.000 1.033 18 K CA -0.051 56.151 56.287 -0.142 0.000 0.946 18 K CB 0.944 33.339 32.500 -0.175 0.000 1.005 18 K HN 0.499 nan 8.250 nan 0.000 0.469 19 A N 1.930 124.382 122.820 -0.614 0.000 2.343 19 A HA 0.457 4.754 4.320 -0.039 0.000 0.223 19 A C 0.424 177.737 177.584 -0.451 0.000 1.214 19 A CA 0.118 51.673 52.037 -0.803 0.000 0.900 19 A CB 0.070 18.284 19.000 -1.310 0.000 0.942 19 A HN 0.609 nan 8.150 nan 0.000 0.507 20 L N -0.763 120.220 121.223 -0.401 0.000 2.323 20 L HA 0.342 4.658 4.340 -0.039 0.000 0.265 20 L C 1.001 177.760 176.870 -0.185 0.000 1.012 20 L CA -0.941 53.742 54.840 -0.261 0.000 0.820 20 L CB 2.003 43.909 42.059 -0.256 0.000 1.334 20 L HN 0.260 nan 8.230 nan 0.000 0.427 21 K N -0.303 120.030 120.400 -0.111 0.000 2.097 21 K HA -0.017 4.280 4.320 -0.039 0.000 0.205 21 K C 0.405 176.962 176.600 -0.071 0.000 1.050 21 K CA 1.171 57.414 56.287 -0.073 0.000 0.938 21 K CB -0.069 32.405 32.500 -0.043 0.000 0.718 21 K HN 0.409 nan 8.250 nan 0.000 0.442 22 N N 2.309 120.968 118.700 -0.068 0.000 2.839 22 N HA 0.185 4.902 4.740 -0.039 0.000 0.314 22 N C -2.501 172.980 175.510 -0.048 0.000 1.449 22 N CA -0.912 52.114 53.050 -0.041 0.000 1.050 22 N CB 0.757 39.239 38.487 -0.009 0.000 1.364 22 N HN 0.231 nan 8.380 nan 0.000 0.512 23 P HA 0.018 nan 4.420 nan 0.000 0.271 23 P C 0.075 177.387 177.300 0.020 0.000 1.218 23 P CA -0.053 62.917 63.100 -0.216 0.000 0.780 23 P CB 1.176 32.441 31.700 -0.726 0.000 0.901 24 E N 3.342 123.640 120.200 0.164 0.000 2.652 24 E HA -0.041 4.285 4.350 -0.039 0.000 0.255 24 E C -1.661 175.077 176.600 0.230 0.000 0.952 24 E CA -1.134 55.383 56.400 0.195 0.000 0.947 24 E CB -0.099 29.746 29.700 0.242 0.000 0.912 24 E HN 0.280 nan 8.360 nan 0.000 0.489 25 P HA 0.019 nan 4.420 nan 0.000 0.266 25 P C -0.550 176.804 177.300 0.091 0.000 1.195 25 P CA 0.490 63.659 63.100 0.115 0.000 0.768 25 P CB 0.215 31.951 31.700 0.060 0.000 0.838 26 I N -0.960 119.650 120.570 0.067 0.000 2.647 26 I HA 0.553 4.700 4.170 -0.039 0.000 0.295 26 I C 0.091 176.201 176.117 -0.012 0.000 1.078 26 I CA -0.984 60.310 61.300 -0.009 0.000 1.048 26 I CB 2.286 40.210 38.000 -0.127 0.000 1.239 26 I HN 0.246 nan 8.210 nan 0.000 0.421 27 S N 2.363 118.055 115.700 -0.013 0.000 2.645 27 S HA 0.272 4.719 4.470 -0.039 0.000 0.266 27 S C 0.897 175.491 174.600 -0.011 0.000 1.258 27 S CA 0.055 58.252 58.200 -0.006 0.000 0.990 27 S CB 1.554 64.754 63.200 0.000 0.000 0.967 27 S HN 0.845 nan 8.310 nan 0.000 0.556 28 E N 0.756 120.953 120.200 -0.004 0.000 2.085 28 E HA -0.182 4.145 4.350 -0.039 0.000 0.194 28 E C 1.169 177.767 176.600 -0.003 0.000 0.994 28 E CA 1.835 58.233 56.400 -0.004 0.000 0.801 28 E CB -0.612 29.089 29.700 0.000 0.000 0.743 28 E HN 0.705 nan 8.360 nan 0.000 0.453 29 D N -0.671 119.730 120.400 0.002 0.000 2.351 29 D HA -0.122 4.495 4.640 -0.039 0.000 0.216 29 D C 1.412 177.722 176.300 0.018 0.000 0.968 29 D CA 0.856 54.860 54.000 0.006 0.000 0.899 29 D CB -0.028 40.779 40.800 0.011 0.000 0.907 29 D HN 0.394 nan 8.370 nan 0.000 0.514 30 M N -0.479 119.134 119.600 0.022 0.000 2.465 30 M HA 0.064 4.521 4.480 -0.039 0.000 0.249 30 M C 1.792 178.166 176.300 0.123 0.000 1.130 30 M CA 0.130 55.469 55.300 0.066 0.000 1.067 30 M CB 0.467 33.075 32.600 0.013 0.000 1.394 30 M HN -0.214 nan 8.290 nan 0.000 0.483 31 K N 0.816 121.242 120.400 0.043 0.000 2.103 31 K HA -0.046 4.251 4.320 -0.039 0.000 0.207 31 K C 0.458 177.102 176.600 0.075 0.000 1.048 31 K CA 1.046 57.362 56.287 0.048 0.000 0.930 31 K CB 0.138 32.638 32.500 -0.001 0.000 0.716 31 K HN 0.316 nan 8.250 nan 0.000 0.444 32 R N -0.781 119.672 120.500 -0.078 0.000 2.744 32 R HA 0.481 4.797 4.340 -0.039 0.000 0.279 32 R C -0.614 175.388 176.300 -0.497 0.000 0.977 32 R CA -0.662 55.232 56.100 -0.344 0.000 0.906 32 R CB 2.333 32.524 30.300 -0.182 0.000 1.197 32 R HN 0.140 nan 8.270 nan 0.000 0.463 33 G N 0.819 109.078 108.800 -0.902 0.000 2.692 33 G HA2 0.642 4.579 3.960 -0.039 0.000 0.291 33 G HA3 0.642 4.579 3.960 -0.039 0.000 0.291 33 G C -1.772 172.972 174.900 -0.260 0.000 1.423 33 G CA -0.616 44.224 45.100 -0.434 0.000 0.843 33 G HN 0.473 nan 8.290 nan 0.000 0.486 34 R N -0.219 120.278 120.500 -0.005 0.000 2.579 34 R HA 0.675 4.992 4.340 -0.039 0.000 0.260 34 R C -1.760 174.613 176.300 0.121 0.000 1.103 34 R CA -0.703 55.416 56.100 0.032 0.000 0.942 34 R CB 1.863 32.146 30.300 -0.028 0.000 1.251 34 R HN 0.691 nan 8.270 nan 0.000 0.450 35 M N 3.669 123.351 119.600 0.136 0.000 2.322 35 M HA 0.336 4.793 4.480 -0.039 0.000 0.286 35 M C -1.469 174.925 176.300 0.156 0.000 1.111 35 M CA -0.489 54.918 55.300 0.178 0.000 0.941 35 M CB 2.068 34.856 32.600 0.313 0.000 1.671 35 M HN 0.746 nan 8.290 nan 0.000 0.470 36 E N 3.298 123.586 120.200 0.146 0.000 2.227 36 E HA 0.392 4.718 4.350 -0.039 0.000 0.268 36 E C -0.976 175.701 176.600 0.128 0.000 0.990 36 E CA -0.574 55.914 56.400 0.147 0.000 0.856 36 E CB 0.963 30.737 29.700 0.123 0.000 1.159 36 E HN 0.600 nan 8.360 nan 0.000 0.401 37 E N -0.732 119.532 120.200 0.106 0.000 2.302 37 E HA -0.153 4.174 4.350 -0.039 0.000 0.186 37 E C -1.398 175.297 176.600 0.159 0.000 1.444 37 E CA 0.562 57.024 56.400 0.104 0.000 0.671 37 E CB -1.330 28.436 29.700 0.111 0.000 1.122 37 E HN 0.403 nan 8.360 nan 0.000 0.366 38 V N 1.986 121.994 119.914 0.157 0.000 2.777 38 V HA 0.416 4.513 4.120 -0.039 0.000 0.306 38 V C -0.919 175.296 176.094 0.200 0.000 1.112 38 V CA -1.048 61.357 62.300 0.175 0.000 0.917 38 V CB 1.980 33.892 31.823 0.149 0.000 1.018 38 V HN 0.335 nan 8.190 nan 0.000 0.426 39 L N 7.827 129.144 121.223 0.157 0.000 2.342 39 L HA 0.498 4.815 4.340 -0.039 0.000 0.285 39 L C -0.327 176.569 176.870 0.043 0.000 1.095 39 L CA 0.514 55.407 54.840 0.088 0.000 0.843 39 L CB 1.049 43.087 42.059 -0.036 0.000 1.201 39 L HN 0.524 nan 8.230 nan 0.000 0.445 40 V N 5.616 125.532 119.914 0.003 0.000 2.432 40 V HA 0.506 4.602 4.120 -0.039 0.000 0.271 40 V C 0.686 176.669 176.094 -0.185 0.000 1.046 40 V CA -0.338 61.885 62.300 -0.129 0.000 0.945 40 V CB 0.843 32.479 31.823 -0.312 0.000 0.992 40 V HN 0.894 nan 8.190 nan 0.000 0.471 41 A N 6.261 128.989 122.820 -0.153 0.000 2.444 41 A HA 0.695 4.991 4.320 -0.039 0.000 0.332 41 A C -0.521 176.972 177.584 -0.151 0.000 1.430 41 A CA -0.360 51.620 52.037 -0.094 0.000 0.975 41 A CB -0.334 18.652 19.000 -0.023 0.000 1.147 41 A HN 0.624 nan 8.150 nan 0.000 0.524 42 F N 2.248 122.191 119.950 -0.012 0.000 2.445 42 F HA 0.474 4.979 4.527 -0.036 0.000 0.359 42 F C 0.343 176.193 175.800 0.082 0.000 1.101 42 F CA 0.098 58.085 58.000 -0.022 0.000 1.177 42 F CB 0.778 39.571 39.000 -0.344 0.000 1.110 42 F HN 0.337 nan 8.300 nan 0.000 0.522 43 I N 2.555 123.320 120.570 0.324 0.000 2.499 43 I HA 0.263 4.410 4.170 -0.039 0.000 0.288 43 I C -0.814 175.444 176.117 0.234 0.000 1.048 43 I CA -0.425 61.011 61.300 0.227 0.000 1.062 43 I CB 1.964 40.053 38.000 0.149 0.000 1.238 43 I HN 0.392 nan 8.210 nan 0.000 0.426 44 S N 5.230 121.040 115.700 0.183 0.000 2.438 44 S HA 0.428 4.875 4.470 -0.039 0.000 0.316 44 S C -0.157 174.499 174.600 0.094 0.000 1.084 44 S CA -0.688 57.590 58.200 0.130 0.000 1.107 44 S CB 1.410 64.673 63.200 0.104 0.000 0.981 44 S HN 0.289 nan 8.310 nan 0.000 0.466 45 V N 4.102 124.069 119.914 0.090 0.000 2.508 45 V HA 0.179 4.276 4.120 -0.039 0.000 0.281 45 V C 0.575 176.697 176.094 0.047 0.000 1.041 45 V CA -0.190 62.148 62.300 0.064 0.000 1.016 45 V CB 0.120 31.979 31.823 0.060 0.000 0.984 45 V HN 0.794 nan 8.190 nan 0.000 0.478 46 E N 2.806 123.028 120.200 0.036 0.000 2.250 46 E HA 0.282 4.609 4.350 -0.039 0.000 0.265 46 E C 0.581 177.192 176.600 0.019 0.000 1.033 46 E CA -0.835 55.581 56.400 0.027 0.000 0.888 46 E CB 1.235 30.951 29.700 0.027 0.000 1.151 46 E HN 0.497 nan 8.360 nan 0.000 0.412 47 K N 0.924 121.333 120.400 0.015 0.000 2.063 47 K HA -0.162 4.135 4.320 -0.039 0.000 0.208 47 K C 1.722 178.328 176.600 0.009 0.000 1.048 47 K CA 1.267 57.560 56.287 0.010 0.000 0.928 47 K CB -0.666 31.839 32.500 0.008 0.000 0.713 47 K HN 0.381 nan 8.250 nan 0.000 0.442 48 V N 1.411 121.331 119.914 0.011 0.000 2.317 48 V HA -0.312 3.785 4.120 -0.039 0.000 0.251 48 V C 1.131 177.230 176.094 0.009 0.000 1.065 48 V CA 2.619 64.925 62.300 0.010 0.000 1.049 48 V CB -0.487 31.343 31.823 0.012 0.000 0.651 48 V HN 0.455 nan 8.190 nan 0.000 0.450 49 D N -0.325 120.081 120.400 0.011 0.000 2.178 49 D HA -0.192 4.424 4.640 -0.039 0.000 0.201 49 D C 2.047 178.349 176.300 0.003 0.000 0.980 49 D CA 1.519 55.525 54.000 0.009 0.000 0.842 49 D CB -0.380 40.428 40.800 0.012 0.000 0.948 49 D HN 0.662 nan 8.370 nan 0.000 0.472 50 E N 0.547 120.748 120.200 0.002 0.000 2.284 50 E HA -0.221 4.106 4.350 -0.039 0.000 0.200 50 E C 2.260 178.858 176.600 -0.003 0.000 1.008 50 E CA 1.591 57.989 56.400 -0.003 0.000 0.829 50 E CB -0.199 29.499 29.700 -0.003 0.000 0.744 50 E HN 0.410 nan 8.360 nan 0.000 0.491 51 K N 1.089 121.489 120.400 -0.001 0.000 2.148 51 K HA -0.063 4.234 4.320 -0.039 0.000 0.204 51 K C 1.235 177.834 176.600 -0.002 0.000 1.050 51 K CA 1.438 57.724 56.287 -0.001 0.000 0.942 51 K CB -0.122 32.379 32.500 0.001 0.000 0.724 51 K HN 0.034 nan 8.250 nan 0.000 0.446 52 N N -1.054 117.645 118.700 -0.002 0.000 2.824 52 N HA 0.208 4.925 4.740 -0.039 0.000 0.224 52 N C -2.806 172.702 175.510 -0.003 0.000 1.418 52 N CA -1.554 51.495 53.050 -0.002 0.000 0.743 52 N CB 1.571 40.057 38.487 -0.000 0.000 1.395 52 N HN -0.161 nan 8.380 nan 0.000 0.548 53 P HA -0.165 nan 4.420 nan 0.000 0.216 53 P C 1.098 178.394 177.300 -0.007 0.000 1.154 53 P CA 1.292 64.386 63.100 -0.009 0.000 0.865 53 P CB 0.599 32.289 31.700 -0.017 0.000 0.789 54 E N -0.188 120.008 120.200 -0.006 0.000 2.072 54 E HA -0.195 4.132 4.350 -0.039 0.000 0.191 54 E C 2.062 178.661 176.600 -0.001 0.000 0.985 54 E CA 1.277 57.674 56.400 -0.005 0.000 0.801 54 E CB -0.711 28.985 29.700 -0.005 0.000 0.750 54 E HN 0.232 nan 8.360 nan 0.000 0.452 55 E N -0.255 119.945 120.200 -0.000 0.000 2.031 55 E HA -0.179 4.148 4.350 -0.039 0.000 0.193 55 E C 2.093 178.696 176.600 0.004 0.000 0.994 55 E CA 2.061 58.462 56.400 0.002 0.000 0.800 55 E CB -0.030 29.672 29.700 0.002 0.000 0.752 55 E HN 0.286 nan 8.360 nan 0.000 0.447 56 V N -1.298 118.619 119.914 0.005 0.000 2.515 56 V HA -0.148 3.949 4.120 -0.039 0.000 0.250 56 V C 2.251 178.350 176.094 0.009 0.000 1.058 56 V CA 1.807 64.112 62.300 0.008 0.000 1.064 56 V CB -0.455 31.375 31.823 0.011 0.000 0.675 56 V HN 0.079 nan 8.190 nan 0.000 0.461 57 S N 0.851 116.555 115.700 0.006 0.000 2.348 57 S HA -0.082 4.365 4.470 -0.039 0.000 0.221 57 S C 1.880 176.483 174.600 0.006 0.000 1.033 57 S CA 1.910 60.113 58.200 0.006 0.000 1.010 57 S CB -0.515 62.686 63.200 0.002 0.000 0.891 57 S HN 0.466 nan 8.310 nan 0.000 0.442 58 L N 1.641 122.866 121.223 0.005 0.000 1.990 58 L HA -0.112 4.204 4.340 -0.039 0.000 0.213 58 L C 2.217 179.092 176.870 0.008 0.000 1.072 58 L CA 1.795 56.638 54.840 0.006 0.000 0.755 58 L CB -1.018 41.044 42.059 0.005 0.000 0.889 58 L HN 0.203 nan 8.230 nan 0.000 0.432 59 K N -1.044 119.361 120.400 0.008 0.000 2.063 59 K HA -0.146 4.151 4.320 -0.039 0.000 0.208 59 K C 2.095 178.700 176.600 0.009 0.000 1.048 59 K CA 1.464 57.757 56.287 0.009 0.000 0.928 59 K CB -0.349 32.157 32.500 0.010 0.000 0.713 59 K HN 0.355 nan 8.250 nan 0.000 0.442 60 A N 0.945 123.770 122.820 0.009 0.000 1.933 60 A HA -0.139 4.158 4.320 -0.039 0.000 0.218 60 A C 2.075 179.658 177.584 -0.002 0.000 1.175 60 A CA 1.271 53.312 52.037 0.007 0.000 0.628 60 A CB -0.575 18.432 19.000 0.013 0.000 0.814 60 A HN 0.189 nan 8.150 nan 0.000 0.444 61 I N -0.717 119.854 120.570 0.001 0.000 2.099 61 I HA -0.265 3.882 4.170 -0.039 0.000 0.239 61 I C 2.556 178.678 176.117 0.008 0.000 1.066 61 I CA 1.836 63.136 61.300 0.000 0.000 1.324 61 I CB -0.444 37.562 38.000 0.010 0.000 1.037 61 I HN 0.340 nan 8.210 nan 0.000 0.401 62 E N 1.179 121.389 120.200 0.016 0.000 2.065 62 E HA -0.271 4.055 4.350 -0.039 0.000 0.201 62 E C 2.061 178.670 176.600 0.014 0.000 1.016 62 E CA 1.723 58.136 56.400 0.023 0.000 0.818 62 E CB -0.125 29.585 29.700 0.018 0.000 0.749 62 E HN 0.296 nan 8.360 nan 0.000 0.453 63 E N -0.077 120.126 120.200 0.004 0.000 2.051 63 E HA -0.141 4.186 4.350 -0.039 0.000 0.192 63 E C 2.378 178.967 176.600 -0.019 0.000 0.991 63 E CA 1.181 57.580 56.400 -0.002 0.000 0.799 63 E CB -0.316 29.385 29.700 0.002 0.000 0.748 63 E HN 0.446 nan 8.360 nan 0.000 0.449 64 I N 0.615 121.161 120.570 -0.040 0.000 2.439 64 I HA -0.168 3.979 4.170 -0.039 0.000 0.251 64 I C 2.218 178.245 176.117 -0.150 0.000 1.139 64 I CA 0.516 61.763 61.300 -0.089 0.000 1.438 64 I CB -0.099 37.841 38.000 -0.100 0.000 1.085 64 I HN -0.069 nan 8.210 nan 0.000 0.427 65 S N 0.549 116.188 115.700 -0.103 0.000 2.399 65 S HA -0.139 4.308 4.470 -0.039 0.000 0.231 65 S C 1.992 176.632 174.600 0.066 0.000 1.022 65 S CA 1.154 59.337 58.200 -0.028 0.000 0.983 65 S CB -0.103 63.197 63.200 0.166 0.000 0.803 65 S HN 0.346 nan 8.310 nan 0.000 0.480 66 K N 0.595 121.011 120.400 0.026 0.000 2.116 66 K HA 0.086 4.383 4.320 -0.039 0.000 0.203 66 K C 2.016 178.617 176.600 0.002 0.000 1.052 66 K CA 0.722 57.026 56.287 0.029 0.000 0.952 66 K CB -0.292 32.218 32.500 0.018 0.000 0.729 66 K HN 0.221 nan 8.250 nan 0.000 0.446 67 V N 1.391 121.286 119.914 -0.031 0.000 2.453 67 V HA -0.164 3.933 4.120 -0.039 0.000 0.247 67 V C 2.357 178.400 176.094 -0.085 0.000 1.048 67 V CA 1.719 63.989 62.300 -0.050 0.000 1.049 67 V CB -0.433 31.360 31.823 -0.050 0.000 0.672 67 V HN 0.263 nan 8.190 nan 0.000 0.457 68 A N -0.178 122.579 122.820 -0.105 0.000 1.902 68 A HA -0.257 4.040 4.320 -0.039 0.000 0.217 68 A C 2.144 179.741 177.584 0.022 0.000 1.181 68 A CA 1.996 53.968 52.037 -0.109 0.000 0.623 68 A CB -0.422 18.410 19.000 -0.279 0.000 0.818 68 A HN 0.612 nan 8.150 nan 0.000 0.443 69 E N -0.424 119.830 120.200 0.089 0.000 2.152 69 E HA -0.183 4.144 4.350 -0.039 0.000 0.192 69 E C 2.160 178.776 176.600 0.026 0.000 0.983 69 E CA 1.156 57.612 56.400 0.093 0.000 0.818 69 E CB -0.103 29.664 29.700 0.111 0.000 0.758 69 E HN 0.918 nan 8.360 nan 0.000 0.467 70 Q N 0.651 120.449 119.800 -0.003 0.000 2.403 70 Q HA -0.018 4.299 4.340 -0.039 0.000 0.203 70 Q C 1.492 177.465 176.000 -0.044 0.000 0.932 70 Q CA 0.849 56.642 55.803 -0.016 0.000 0.945 70 Q CB 0.580 29.312 28.738 -0.011 0.000 1.045 70 Q HN 0.308 nan 8.270 nan 0.000 0.511 71 V N -3.254 116.603 119.914 -0.095 0.000 3.528 71 V HA 0.366 4.463 4.120 -0.039 0.000 0.294 71 V C 0.452 176.475 176.094 -0.118 0.000 1.404 71 V CA 0.073 62.271 62.300 -0.171 0.000 1.065 71 V CB 0.130 31.672 31.823 -0.468 0.000 0.904 71 V HN 0.269 nan 8.190 nan 0.000 0.435 72 K N 0.589 120.966 120.400 -0.039 0.000 3.160 72 K HA -0.184 4.113 4.320 -0.039 0.000 0.280 72 K C 0.228 176.869 176.600 0.068 0.000 1.154 72 K CA 0.925 57.230 56.287 0.029 0.000 0.822 72 K CB -1.961 30.564 32.500 0.041 0.000 1.239 72 K HN 1.261 nan 8.250 nan 0.000 0.489 73 A N 0.215 123.050 122.820 0.024 0.000 2.354 73 A HA 0.543 4.839 4.320 -0.039 0.000 0.281 73 A C 1.222 178.920 177.584 0.190 0.000 1.174 73 A CA 0.424 52.522 52.037 0.102 0.000 0.828 73 A CB 0.434 19.437 19.000 0.005 0.000 1.099 73 A HN 0.521 nan 8.150 nan 0.000 0.516 74 E N 2.671 122.990 120.200 0.199 0.000 2.385 74 E HA 0.013 4.340 4.350 -0.039 0.000 0.194 74 E C 0.232 176.999 176.600 0.278 0.000 1.013 74 E CA 1.026 57.572 56.400 0.243 0.000 0.866 74 E CB -0.438 29.346 29.700 0.140 0.000 0.832 74 E HN 0.876 nan 8.360 nan 0.000 0.500 75 N N -0.932 117.889 118.700 0.201 0.000 2.372 75 N HA 0.543 5.260 4.740 -0.039 0.000 0.291 75 N C -1.202 174.377 175.510 0.115 0.000 1.024 75 N CA -0.507 52.646 53.050 0.171 0.000 0.873 75 N CB 2.648 41.237 38.487 0.169 0.000 1.206 75 N HN 0.089 nan 8.380 nan 0.000 0.486 76 V N 1.741 121.703 119.914 0.079 0.000 2.823 76 V HA 0.529 4.626 4.120 -0.039 0.000 0.312 76 V C -1.245 174.931 176.094 0.135 0.000 1.072 76 V CA -0.869 61.442 62.300 0.018 0.000 0.937 76 V CB 1.809 33.523 31.823 -0.183 0.000 1.013 76 V HN 0.605 nan 8.190 nan 0.000 0.430 77 F N 2.748 122.686 119.950 -0.019 0.000 2.579 77 F HA 0.653 5.158 4.527 -0.036 0.000 0.325 77 F C -0.478 175.301 175.800 -0.034 0.000 1.162 77 F CA -0.611 57.396 58.000 0.012 0.000 0.946 77 F CB 1.659 40.672 39.000 0.021 0.000 1.211 77 F HN 0.284 nan 8.300 nan 0.000 0.447 78 V N 6.814 126.651 119.914 -0.129 0.000 2.408 78 V HA 0.085 4.182 4.120 -0.039 0.000 0.267 78 V C -0.835 175.248 176.094 -0.019 0.000 1.047 78 V CA -0.273 62.005 62.300 -0.038 0.000 0.937 78 V CB 0.647 32.462 31.823 -0.013 0.000 0.999 78 V HN 0.688 nan 8.190 nan 0.000 0.472 79 Y N 7.551 127.842 120.300 -0.016 0.000 2.376 79 Y HA 0.452 4.978 4.550 -0.040 0.000 0.326 79 Y C -2.334 173.627 175.900 0.101 0.000 0.970 79 Y CA -2.813 55.297 58.100 0.016 0.000 1.248 79 Y CB 2.160 40.428 38.460 -0.320 0.000 1.117 79 Y HN 0.525 nan 8.280 nan 0.000 0.476 80 P HA 0.040 nan 4.420 nan 0.000 0.267 80 P C -1.097 176.516 177.300 0.522 0.000 1.209 80 P CA 0.531 63.800 63.100 0.282 0.000 0.763 80 P CB 0.214 31.999 31.700 0.142 0.000 0.816 81 F N 2.944 123.049 119.950 0.258 0.000 3.050 81 F HA 0.447 4.947 4.527 -0.046 0.000 0.382 81 F C 0.956 176.797 175.800 0.069 0.000 1.246 81 F CA -0.685 57.465 58.000 0.250 0.000 1.217 81 F CB 0.473 39.688 39.000 0.358 0.000 1.795 81 F HN 0.353 nan 8.300 nan 0.000 0.622 82 A N 1.792 124.460 122.820 -0.253 0.000 2.272 82 A HA -0.177 4.120 4.320 -0.039 0.000 0.213 82 A C 1.177 178.493 177.584 -0.446 0.000 1.183 82 A CA 1.569 53.390 52.037 -0.360 0.000 0.719 82 A CB -1.032 17.679 19.000 -0.481 0.000 0.771 82 A HN 0.869 nan 8.150 nan 0.000 0.484 83 H N -1.248 117.683 119.070 -0.232 0.000 2.551 83 H HA 0.306 4.845 4.556 -0.028 0.000 0.271 83 H C 1.295 176.653 175.328 0.050 0.000 0.984 83 H CA 0.099 56.045 56.048 -0.169 0.000 1.164 83 H CB 0.166 29.677 29.762 -0.418 0.000 1.437 83 H HN 0.398 nan 8.280 nan 0.000 0.550 84 L N -0.551 120.798 121.223 0.210 0.000 2.558 84 L HA 0.121 4.438 4.340 -0.039 0.000 0.225 84 L C 0.641 177.578 176.870 0.111 0.000 1.128 84 L CA 0.098 55.056 54.840 0.196 0.000 0.868 84 L CB 0.312 42.506 42.059 0.225 0.000 1.006 84 L HN 0.085 nan 8.230 nan 0.000 0.454 85 S N -2.226 113.518 115.700 0.074 0.000 2.596 85 S HA 0.312 4.759 4.470 -0.039 0.000 0.270 85 S C 0.249 174.865 174.600 0.027 0.000 1.155 85 S CA -0.322 57.907 58.200 0.048 0.000 0.827 85 S CB 2.027 65.253 63.200 0.044 0.000 1.130 85 S HN -0.114 nan 8.310 nan 0.000 0.467 86 S N 0.358 116.073 115.700 0.025 0.000 2.506 86 S HA 0.244 4.691 4.470 -0.039 0.000 0.219 86 S C -0.404 174.203 174.600 0.011 0.000 1.031 86 S CA -0.043 58.167 58.200 0.018 0.000 0.911 86 S CB -0.098 63.115 63.200 0.021 0.000 0.812 86 S HN 0.682 nan 8.310 nan 0.000 0.497 87 E N 2.165 122.373 120.200 0.013 0.000 2.373 87 E HA 0.254 4.581 4.350 -0.039 0.000 0.233 87 E C -0.841 175.765 176.600 0.010 0.000 1.035 87 E CA -0.208 56.198 56.400 0.010 0.000 0.930 87 E CB 0.587 30.295 29.700 0.012 0.000 1.278 87 E HN 0.410 nan 8.360 nan 0.000 0.452 88 L N 1.316 122.541 121.223 0.004 0.000 2.326 88 L HA 0.522 4.839 4.340 -0.039 0.000 0.278 88 L C 0.138 177.013 176.870 0.009 0.000 1.092 88 L CA -0.373 54.468 54.840 0.002 0.000 0.810 88 L CB 1.000 43.048 42.059 -0.018 0.000 1.153 88 L HN 0.388 nan 8.230 nan 0.000 0.439 89 A N 4.583 127.414 122.820 0.019 0.000 2.346 89 A HA 0.277 4.574 4.320 -0.039 0.000 0.252 89 A C -0.438 177.161 177.584 0.026 0.000 1.089 89 A CA -0.453 51.596 52.037 0.020 0.000 0.797 89 A CB 0.195 19.208 19.000 0.021 0.000 1.047 89 A HN 0.792 nan 8.150 nan 0.000 0.494 90 K N 1.748 122.160 120.400 0.019 0.000 2.350 90 K HA 0.240 4.537 4.320 -0.039 0.000 0.279 90 K C -2.093 174.537 176.600 0.049 0.000 1.027 90 K CA -0.986 55.315 56.287 0.023 0.000 0.969 90 K CB 0.464 32.969 32.500 0.008 0.000 0.954 90 K HN 0.328 nan 8.250 nan 0.000 0.474 91 P HA -0.371 nan 4.420 nan 0.000 0.219 91 P C 1.377 178.697 177.300 0.033 0.000 1.161 91 P CA 2.219 65.459 63.100 0.232 0.000 0.909 91 P CB -0.147 31.683 31.700 0.215 0.000 0.793 92 S N -0.886 114.802 115.700 -0.020 0.000 2.370 92 S HA -0.121 4.326 4.470 -0.039 0.000 0.226 92 S C 2.118 176.639 174.600 -0.131 0.000 1.033 92 S CA 1.699 59.842 58.200 -0.094 0.000 1.011 92 S CB -1.699 61.471 63.200 -0.051 0.000 0.852 92 S HN 0.004 nan 8.310 nan 0.000 0.457 93 V N 2.610 122.476 119.914 -0.080 0.000 2.307 93 V HA -0.060 4.037 4.120 -0.039 0.000 0.245 93 V C 3.195 179.231 176.094 -0.098 0.000 1.045 93 V CA 1.576 63.833 62.300 -0.071 0.000 1.024 93 V CB -1.555 30.249 31.823 -0.032 0.000 0.651 93 V HN 0.676 nan 8.190 nan 0.000 0.449 94 A N -0.492 122.278 122.820 -0.083 0.000 1.908 94 A HA -0.298 3.999 4.320 -0.039 0.000 0.218 94 A C 2.294 179.687 177.584 -0.318 0.000 1.181 94 A CA 2.528 54.521 52.037 -0.073 0.000 0.627 94 A CB -0.535 18.552 19.000 0.144 0.000 0.818 94 A HN 0.514 nan 8.150 nan 0.000 0.445 95 M N -0.733 118.431 119.600 -0.728 0.000 2.067 95 M HA -0.181 4.276 4.480 -0.039 0.000 0.260 95 M C 1.963 178.006 176.300 -0.427 0.000 1.069 95 M CA 2.492 57.200 55.300 -0.987 0.000 1.117 95 M CB -0.331 31.603 32.600 -1.109 0.000 1.334 95 M HN 0.468 nan 8.290 nan 0.000 0.407 96 D N 0.601 120.832 120.400 -0.281 0.000 2.160 96 D HA -0.230 4.387 4.640 -0.039 0.000 0.189 96 D C 1.739 177.972 176.300 -0.112 0.000 1.003 96 D CA 2.176 56.082 54.000 -0.156 0.000 0.846 96 D CB -0.418 40.314 40.800 -0.113 0.000 0.949 96 D HN 0.534 nan 8.370 nan 0.000 0.446 97 I N -0.280 120.231 120.570 -0.099 0.000 2.286 97 I HA -0.235 3.912 4.170 -0.039 0.000 0.248 97 I C 2.206 178.304 176.117 -0.031 0.000 1.115 97 I CA 0.266 61.536 61.300 -0.050 0.000 1.392 97 I CB -0.169 37.813 38.000 -0.030 0.000 1.065 97 I HN 0.125 nan 8.210 nan 0.000 0.418 98 L N 0.792 121.982 121.223 -0.054 0.000 2.131 98 L HA -0.197 4.120 4.340 -0.039 0.000 0.210 98 L C 2.150 179.017 176.870 -0.004 0.000 1.092 98 L CA 1.721 56.548 54.840 -0.022 0.000 0.759 98 L CB -1.525 40.513 42.059 -0.035 0.000 0.903 98 L HN 0.297 nan 8.230 nan 0.000 0.435 99 N N -0.423 118.256 118.700 -0.036 0.000 2.207 99 N HA -0.121 4.596 4.740 -0.039 0.000 0.182 99 N C 1.947 177.505 175.510 0.080 0.000 1.020 99 N CA 0.913 53.978 53.050 0.025 0.000 0.858 99 N CB 0.116 38.582 38.487 -0.035 0.000 0.991 99 N HN 0.190 nan 8.380 nan 0.000 0.427 100 R N -0.200 120.315 120.500 0.025 0.000 2.081 100 R HA -0.048 4.269 4.340 -0.039 0.000 0.235 100 R C 2.070 178.387 176.300 0.028 0.000 1.131 100 R CA 1.298 57.410 56.100 0.020 0.000 0.960 100 R CB -0.651 29.649 30.300 -0.000 0.000 0.856 100 R HN 0.088 nan 8.270 nan 0.000 0.436 101 V N 0.606 120.541 119.914 0.036 0.000 2.287 101 V HA -0.306 3.791 4.120 -0.039 0.000 0.248 101 V C 2.054 178.175 176.094 0.046 0.000 1.053 101 V CA 1.975 64.296 62.300 0.034 0.000 1.027 101 V CB -0.643 31.202 31.823 0.036 0.000 0.646 101 V HN 0.307 nan 8.190 nan 0.000 0.447 102 Y N 0.866 121.135 120.300 -0.052 0.000 2.114 102 Y HA -0.279 4.249 4.550 -0.038 0.000 0.284 102 Y C 2.669 178.546 175.900 -0.039 0.000 1.143 102 Y CA 2.300 60.361 58.100 -0.064 0.000 1.135 102 Y CB -0.432 37.976 38.460 -0.088 0.000 0.980 102 Y HN 0.194 nan 8.280 nan 0.000 0.499 103 Q N 0.297 120.037 119.800 -0.101 0.000 2.124 103 Q HA -0.042 4.275 4.340 -0.039 0.000 0.202 103 Q C 2.449 178.371 176.000 -0.130 0.000 0.977 103 Q CA 1.730 57.433 55.803 -0.167 0.000 0.850 103 Q CB -1.019 27.714 28.738 -0.007 0.000 0.901 103 Q HN 0.628 nan 8.270 nan 0.000 0.429 104 G N -0.095 108.665 108.800 -0.066 0.000 2.418 104 G HA2 -0.221 3.716 3.960 -0.039 0.000 0.217 104 G HA3 -0.221 3.716 3.960 -0.039 0.000 0.217 104 G C 1.292 176.179 174.900 -0.022 0.000 1.158 104 G CA 0.867 45.947 45.100 -0.033 0.000 0.771 104 G HN 0.375 nan 8.290 nan 0.000 0.545 105 L N -0.122 121.073 121.223 -0.047 0.000 2.056 105 L HA -0.014 4.303 4.340 -0.039 0.000 0.207 105 L C 2.943 179.838 176.870 0.041 0.000 1.078 105 L CA 1.113 55.959 54.840 0.010 0.000 0.749 105 L CB -0.302 41.707 42.059 -0.084 0.000 0.901 105 L HN 0.153 nan 8.230 nan 0.000 0.433 106 K N 0.313 120.626 120.400 -0.144 0.000 2.063 106 K HA -0.213 4.084 4.320 -0.039 0.000 0.208 106 K C 1.945 178.508 176.600 -0.061 0.000 1.048 106 K CA 1.592 57.796 56.287 -0.138 0.000 0.928 106 K CB -0.136 32.196 32.500 -0.279 0.000 0.713 106 K HN 0.355 nan 8.250 nan 0.000 0.442 107 E N 0.142 120.308 120.200 -0.056 0.000 2.265 107 E HA -0.117 4.210 4.350 -0.039 0.000 0.196 107 E C 1.733 178.317 176.600 -0.027 0.000 0.996 107 E CA 0.563 56.941 56.400 -0.038 0.000 0.832 107 E CB 0.184 29.866 29.700 -0.030 0.000 0.756 107 E HN 0.125 nan 8.360 nan 0.000 0.491 108 R N -0.761 119.744 120.500 0.008 0.000 2.275 108 R HA 0.058 4.374 4.340 -0.039 0.000 0.199 108 R C 1.343 177.537 176.300 -0.176 0.000 0.989 108 R CA 0.885 56.974 56.100 -0.019 0.000 1.016 108 R CB 0.619 31.010 30.300 0.152 0.000 0.918 108 R HN 0.341 nan 8.270 nan 0.000 0.473 109 G N 0.097 108.819 108.800 -0.130 0.000 2.201 109 G HA2 -0.240 3.697 3.960 -0.039 0.000 0.212 109 G HA3 -0.240 3.697 3.960 -0.039 0.000 0.212 109 G C 0.113 174.901 174.900 -0.188 0.000 0.994 109 G CA -0.447 44.540 45.100 -0.188 0.000 0.644 109 G HN 0.178 nan 8.290 nan 0.000 0.508 110 F N 1.077 121.001 119.950 -0.043 0.000 2.440 110 F HA 0.497 5.002 4.527 -0.037 0.000 0.323 110 F C 0.934 176.714 175.800 -0.033 0.000 1.192 110 F CA -0.071 57.910 58.000 -0.031 0.000 1.252 110 F CB 0.479 39.460 39.000 -0.032 0.000 1.214 110 F HN 0.087 nan 8.300 nan 0.000 0.578 111 N N 0.870 119.703 118.700 0.223 0.000 2.437 111 N HA 0.363 5.080 4.740 -0.039 0.000 0.243 111 N C -1.672 173.911 175.510 0.121 0.000 1.041 111 N CA -0.157 52.971 53.050 0.130 0.000 0.940 111 N CB 0.504 39.060 38.487 0.116 0.000 1.133 111 N HN 0.279 nan 8.380 nan 0.000 0.506 112 V N 2.188 122.137 119.914 0.058 0.000 2.417 112 V HA 0.721 4.818 4.120 -0.039 0.000 0.291 112 V C 1.051 177.211 176.094 0.111 0.000 1.024 112 V CA -0.877 61.443 62.300 0.032 0.000 0.861 112 V CB 1.166 32.903 31.823 -0.142 0.000 0.985 112 V HN 0.681 nan 8.190 nan 0.000 0.436 113 G N 3.768 112.593 108.800 0.042 0.000 2.491 113 G HA2 0.818 4.755 3.960 -0.039 0.000 0.327 113 G HA3 0.818 4.755 3.960 -0.039 0.000 0.327 113 G C -0.839 173.624 174.900 -0.728 0.000 1.189 113 G CA -0.755 44.235 45.100 -0.184 0.000 0.956 113 G HN 0.837 nan 8.290 nan 0.000 0.491 114 K N -1.380 118.469 120.400 -0.919 0.000 2.532 114 K HA 0.748 5.045 4.320 -0.039 0.000 0.265 114 K C -1.094 175.059 176.600 -0.745 0.000 0.948 114 K CA -0.953 54.728 56.287 -1.010 0.000 0.842 114 K CB 2.153 34.126 32.500 -0.879 0.000 1.392 114 K HN 0.705 nan 8.250 nan 0.000 0.436 115 A N 2.165 124.595 122.820 -0.649 0.000 2.324 115 A HA 0.599 4.896 4.320 -0.039 0.000 0.330 115 A C -2.446 174.835 177.584 -0.505 0.000 1.165 115 A CA -1.940 49.639 52.037 -0.763 0.000 0.813 115 A CB 0.264 18.564 19.000 -1.167 0.000 1.197 115 A HN 0.600 nan 8.150 nan 0.000 0.484 116 P HA 0.010 nan 4.420 nan 0.000 0.264 116 P C -0.674 176.650 177.300 0.040 0.000 1.183 116 P CA 0.446 63.462 63.100 -0.139 0.000 0.763 116 P CB 0.157 31.741 31.700 -0.192 0.000 0.807 117 F N 2.256 122.204 119.950 -0.003 0.000 2.396 117 F HA 0.467 4.974 4.527 -0.034 0.000 0.343 117 F C 1.298 177.104 175.800 0.011 0.000 1.104 117 F CA 1.198 59.189 58.000 -0.015 0.000 1.161 117 F CB 0.575 39.537 39.000 -0.063 0.000 1.146 117 F HN 0.668 nan 8.300 nan 0.000 0.522 118 G N 3.582 111.955 108.800 -0.712 0.000 2.134 118 G HA2 -0.255 3.682 3.960 -0.039 0.000 0.209 118 G HA3 -0.255 3.682 3.960 -0.039 0.000 0.209 118 G C -0.912 173.511 174.900 -0.794 0.000 0.993 118 G CA -0.123 44.538 45.100 -0.731 0.000 0.669 118 G HN 0.716 nan 8.290 nan 0.000 0.519 119 Y N -1.128 118.965 120.300 -0.346 0.000 2.545 119 Y HA 0.663 5.187 4.550 -0.042 0.000 0.348 119 Y C 0.126 175.895 175.900 -0.220 0.000 1.002 119 Y CA -1.576 56.374 58.100 -0.250 0.000 1.039 119 Y CB 1.154 39.557 38.460 -0.095 0.000 1.271 119 Y HN 0.100 nan 8.280 nan 0.000 0.467 120 Y N 1.540 121.945 120.300 0.174 0.000 2.359 120 Y HA 0.401 4.938 4.550 -0.022 0.000 0.330 120 Y C -0.120 175.916 175.900 0.227 0.000 1.143 120 Y CA -0.684 57.520 58.100 0.173 0.000 1.318 120 Y CB 0.615 39.152 38.460 0.128 0.000 1.234 120 Y HN 0.285 nan 8.280 nan 0.000 0.522 121 K N 1.756 122.419 120.400 0.439 0.000 2.427 121 K HA 0.752 5.049 4.320 -0.039 0.000 0.252 121 K C -0.904 175.975 176.600 0.465 0.000 0.931 121 K CA -1.029 55.514 56.287 0.426 0.000 0.793 121 K CB 2.167 34.922 32.500 0.424 0.000 1.211 121 K HN 0.704 nan 8.250 nan 0.000 0.426 122 A N 2.704 125.738 122.820 0.357 0.000 2.425 122 A HA 0.577 4.874 4.320 -0.039 0.000 0.249 122 A C -0.600 177.249 177.584 0.442 0.000 1.084 122 A CA -0.003 52.200 52.037 0.277 0.000 0.781 122 A CB -0.338 18.756 19.000 0.157 0.000 1.019 122 A HN 0.661 nan 8.150 nan 0.000 0.490 123 F N -0.257 119.848 119.950 0.258 0.000 2.601 123 F HA 0.753 5.267 4.527 -0.021 0.000 0.309 123 F C -0.778 175.128 175.800 0.177 0.000 1.089 123 F CA -1.088 57.081 58.000 0.282 0.000 0.940 123 F CB 1.625 40.867 39.000 0.403 0.000 1.273 123 F HN 0.451 nan 8.300 nan 0.000 0.450 124 K N 4.056 124.631 120.400 0.291 0.000 2.259 124 K HA 0.763 5.060 4.320 -0.039 0.000 0.252 124 K C -1.583 175.244 176.600 0.378 0.000 0.936 124 K CA -0.861 55.562 56.287 0.226 0.000 0.810 124 K CB 2.965 35.624 32.500 0.266 0.000 1.143 124 K HN 0.847 nan 8.250 nan 0.000 0.427 125 I N 0.181 120.883 120.570 0.220 0.000 2.769 125 I HA 0.255 4.402 4.170 -0.039 0.000 0.298 125 I C -1.320 174.634 176.117 -0.271 0.000 1.128 125 I CA -0.383 60.927 61.300 0.016 0.000 1.031 125 I CB 2.363 40.463 38.000 0.167 0.000 1.235 125 I HN 0.541 nan 8.210 nan 0.000 0.423 126 S N 6.197 121.529 115.700 -0.613 0.000 2.718 126 S HA 0.315 4.762 4.470 -0.039 0.000 0.294 126 S C -0.804 173.589 174.600 -0.345 0.000 1.157 126 S CA -0.491 57.389 58.200 -0.533 0.000 1.121 126 S CB 0.485 63.185 63.200 -0.833 0.000 1.015 126 S HN 0.721 nan 8.310 nan 0.000 0.479 127 C N 5.399 124.571 119.300 -0.213 0.000 2.632 127 C HA 0.373 4.810 4.460 -0.039 0.000 0.415 127 C C 1.639 176.497 174.990 -0.221 0.000 1.332 127 C CA -0.041 58.873 59.018 -0.173 0.000 1.874 127 C CB -0.654 27.019 27.740 -0.112 0.000 2.596 127 C HN 1.067 nan 8.230 nan 0.000 0.590 128 K N 2.971 123.199 120.400 -0.287 0.000 2.211 128 K HA 0.123 4.419 4.320 -0.039 0.000 0.203 128 K C 1.676 177.954 176.600 -0.537 0.000 1.050 128 K CA 1.218 57.237 56.287 -0.447 0.000 0.945 128 K CB -0.205 31.939 32.500 -0.593 0.000 0.732 128 K HN 1.162 nan 8.250 nan 0.000 0.451 129 G N 1.402 109.996 108.800 -0.344 0.000 2.153 129 G HA2 -0.258 3.679 3.960 -0.039 0.000 0.252 129 G HA3 -0.258 3.679 3.960 -0.039 0.000 0.252 129 G C -0.346 174.450 174.900 -0.173 0.000 0.994 129 G CA 0.167 45.138 45.100 -0.215 0.000 0.698 129 G HN 0.324 nan 8.290 nan 0.000 0.521 130 H N -0.149 118.930 119.070 0.016 0.000 2.671 130 H HA 0.219 4.753 4.556 -0.037 0.000 0.372 130 H C -0.957 174.390 175.328 0.031 0.000 1.227 130 H CA -1.185 54.881 56.048 0.031 0.000 1.426 130 H CB 0.104 29.902 29.762 0.060 0.000 1.480 130 H HN 0.029 nan 8.280 nan 0.000 0.611 131 P HA -0.131 nan 4.420 nan 0.000 0.217 131 P C 1.185 178.541 177.300 0.092 0.000 1.151 131 P CA 1.312 64.469 63.100 0.095 0.000 0.849 131 P CB 0.263 32.005 31.700 0.070 0.000 0.787 132 L N -2.159 119.141 121.223 0.128 0.000 2.700 132 L HA 0.275 4.592 4.340 -0.039 0.000 0.234 132 L C 1.852 178.800 176.870 0.129 0.000 1.156 132 L CA -0.035 54.864 54.840 0.098 0.000 0.946 132 L CB -0.330 41.771 42.059 0.069 0.000 1.216 132 L HN -0.093 nan 8.230 nan 0.000 0.493 133 A N -0.412 122.503 122.820 0.158 0.000 2.169 133 A HA 0.074 4.371 4.320 -0.039 0.000 0.212 133 A C 0.675 178.315 177.584 0.093 0.000 1.153 133 A CA 0.571 52.706 52.037 0.162 0.000 0.756 133 A CB 0.077 19.117 19.000 0.066 0.000 0.813 133 A HN 0.366 nan 8.150 nan 0.000 0.471 134 E N -0.245 119.992 120.200 0.062 0.000 2.283 134 E HA 0.605 4.932 4.350 -0.039 0.000 0.258 134 E C -1.708 174.913 176.600 0.035 0.000 0.893 134 E CA -0.183 56.240 56.400 0.039 0.000 0.798 134 E CB 1.541 31.251 29.700 0.016 0.000 1.242 134 E HN 0.311 nan 8.360 nan 0.000 0.414 135 L N 1.615 122.860 121.223 0.036 0.000 2.409 135 L HA 0.607 4.924 4.340 -0.039 0.000 0.262 135 L C -0.456 176.433 176.870 0.032 0.000 0.992 135 L CA -0.913 53.945 54.840 0.029 0.000 0.817 135 L CB 2.264 44.338 42.059 0.024 0.000 1.350 135 L HN 0.472 nan 8.230 nan 0.000 0.411 136 S N 1.418 117.135 115.700 0.028 0.000 2.548 136 S HA 0.811 5.258 4.470 -0.039 0.000 0.286 136 S C -1.009 173.608 174.600 0.029 0.000 1.098 136 S CA -1.013 57.207 58.200 0.033 0.000 0.930 136 S CB 2.582 65.801 63.200 0.032 0.000 1.070 136 S HN 0.635 nan 8.310 nan 0.000 0.480 137 R N 0.951 121.471 120.500 0.033 0.000 2.651 137 R HA 0.554 4.871 4.340 -0.039 0.000 0.278 137 R C -1.311 175.009 176.300 0.033 0.000 1.010 137 R CA -0.704 55.413 56.100 0.028 0.000 0.896 137 R CB 2.118 32.432 30.300 0.023 0.000 1.211 137 R HN 0.737 nan 8.270 nan 0.000 0.456 138 T N 3.495 118.066 114.554 0.029 0.000 2.756 138 T HA 0.506 4.833 4.350 -0.039 0.000 0.290 138 T C 0.276 174.991 174.700 0.024 0.000 0.985 138 T CA -0.421 61.697 62.100 0.029 0.000 0.955 138 T CB 0.587 69.471 68.868 0.027 0.000 0.930 138 T HN 0.335 nan 8.240 nan 0.000 0.451 139 I N 4.212 124.797 120.570 0.026 0.000 2.410 139 I HA 0.528 4.674 4.170 -0.039 0.000 0.286 139 I C -0.079 176.049 176.117 0.020 0.000 1.009 139 I CA -1.225 60.087 61.300 0.021 0.000 1.111 139 I CB 1.542 39.554 38.000 0.021 0.000 1.262 139 I HN 0.373 nan 8.210 nan 0.000 0.443 140 V N 3.980 123.903 119.914 0.016 0.000 2.864 140 V HA 0.712 4.809 4.120 -0.039 0.000 0.314 140 V C -2.762 173.339 176.094 0.011 0.000 1.073 140 V CA -2.548 59.761 62.300 0.014 0.000 0.956 140 V CB 1.580 33.411 31.823 0.014 0.000 1.023 140 V HN 0.429 nan 8.190 nan 0.000 0.435 141 P HA 0.419 nan 4.420 nan 0.000 0.271 141 P C 0.584 177.887 177.300 0.006 0.000 1.220 141 P CA 0.544 63.648 63.100 0.007 0.000 0.768 141 P CB 0.876 32.579 31.700 0.005 0.000 0.848 142 E N 0.534 120.737 120.200 0.006 0.000 2.371 142 E HA 0.272 4.599 4.350 -0.039 0.000 0.194 142 E C 0.789 177.391 176.600 0.004 0.000 1.012 142 E CA 1.286 57.689 56.400 0.005 0.000 0.860 142 E CB -0.332 29.371 29.700 0.005 0.000 0.811 142 E HN 0.739 nan 8.360 nan 0.000 0.502 143 E N -1.561 118.641 120.200 0.003 0.000 2.380 143 E HA 0.710 5.037 4.350 -0.039 0.000 0.281 143 E C -0.482 176.119 176.600 0.001 0.000 0.999 143 E CA -0.416 55.985 56.400 0.002 0.000 0.800 143 E CB 0.654 30.355 29.700 0.002 0.000 1.228 143 E HN 1.118 nan 8.360 nan 0.000 0.436 144 A N 1.759 124.579 122.820 0.001 0.000 2.498 144 A HA 0.572 4.869 4.320 -0.039 0.000 0.239 144 A C 0.759 178.342 177.584 -0.001 0.000 1.068 144 A CA 0.257 52.294 52.037 -0.000 0.000 0.766 144 A CB -0.126 18.874 19.000 -0.001 0.000 1.003 144 A HN 0.927 nan 8.150 nan 0.000 0.497 145 R N 0.662 121.160 120.500 -0.002 0.000 2.827 145 R HA 0.499 4.816 4.340 -0.039 0.000 0.269 145 R C 0.408 176.706 176.300 -0.003 0.000 1.048 145 R CA 0.159 56.257 56.100 -0.003 0.000 1.173 145 R CB -0.542 29.755 30.300 -0.005 0.000 1.070 145 R HN 0.719 nan 8.270 nan 0.000 0.498 146 V N 0.000 119.912 119.914 -0.003 0.000 2.409 146 V HA 0.000 4.097 4.120 -0.039 0.000 0.244 146 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 146 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556