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 3ga1_1_B DATA FIRST_RESID 2 DATA SEQUENCE AQTLQMEIPN FGNSILECLN EQRLQGLYCD VSVVVKGHAF KAHRAVLAAS DATA SEQUENCE SSYFRDLFNN SRSAVVELPA AVQPQSFQQI LSFCYTGRLS MNVGDQDLLM DATA SEQUENCE YTAGFLQIQE IMEKGTEFFL KV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 3 Q N -0.220 119.571 119.800 -0.016 0.000 3.087 3 Q HA 0.468 4.808 4.340 0.000 0.000 0.202 3 Q C -0.207 175.782 176.000 -0.018 0.000 1.163 3 Q CA 0.051 55.845 55.803 -0.015 0.000 0.389 3 Q CB 0.619 29.349 28.738 -0.013 0.000 5.541 3 Q HN 0.276 nan 8.270 nan 0.000 0.301 4 T N 2.179 116.723 114.554 -0.017 0.000 2.871 4 T HA 0.158 4.508 4.350 0.000 0.000 0.296 4 T C -0.152 174.534 174.700 -0.024 0.000 0.998 4 T CA 0.251 62.339 62.100 -0.019 0.000 1.162 4 T CB -0.255 68.603 68.868 -0.016 0.000 0.947 4 T HN 0.217 nan 8.240 nan 0.000 0.536 5 L N 3.891 125.097 121.223 -0.027 0.000 2.375 5 L HA 0.267 4.607 4.340 0.000 0.000 0.271 5 L C 1.717 178.568 176.870 -0.032 0.000 1.107 5 L CA -0.431 54.388 54.840 -0.035 0.000 0.806 5 L CB 0.925 42.960 42.059 -0.040 0.000 1.146 5 L HN 0.788 nan 8.230 nan 0.000 0.447 6 Q N 2.890 122.668 119.800 -0.037 0.000 2.352 6 Q HA 0.240 4.580 4.340 0.000 0.000 0.212 6 Q C -0.018 175.959 176.000 -0.037 0.000 0.888 6 Q CA 0.049 55.833 55.803 -0.032 0.000 0.934 6 Q CB 0.871 29.591 28.738 -0.029 0.000 1.093 6 Q HN 0.719 nan 8.270 nan 0.000 0.523 7 M N -1.053 118.517 119.600 -0.051 0.000 2.562 7 M HA 0.517 4.997 4.480 0.000 0.000 0.281 7 M C -2.197 174.056 176.300 -0.078 0.000 1.195 7 M CA -0.673 54.593 55.300 -0.057 0.000 0.888 7 M CB 2.760 35.326 32.600 -0.057 0.000 1.731 7 M HN -0.014 nan 8.290 nan 0.000 0.493 8 E N 2.877 123.033 120.200 -0.072 0.000 2.317 8 E HA 0.495 4.845 4.350 0.000 0.000 0.270 8 E C -1.958 174.602 176.600 -0.066 0.000 0.899 8 E CA -0.546 55.802 56.400 -0.087 0.000 0.814 8 E CB 1.668 31.333 29.700 -0.059 0.000 1.296 8 E HN 0.841 nan 8.360 nan 0.000 0.404 9 I N 6.336 126.849 120.570 -0.094 0.000 2.352 9 I HA 0.273 4.443 4.170 0.000 0.000 0.290 9 I C -1.777 174.370 176.117 0.051 0.000 1.036 9 I CA -1.894 59.404 61.300 -0.003 0.000 1.336 9 I CB 0.584 38.619 38.000 0.058 0.000 1.407 9 I HN 0.373 nan 8.210 nan 0.000 0.497 10 P HA 0.063 nan 4.420 nan 0.000 0.271 10 P C -0.380 176.975 177.300 0.092 0.000 1.218 10 P CA -0.070 63.064 63.100 0.056 0.000 0.780 10 P CB 0.425 32.145 31.700 0.033 0.000 0.901 11 N N -0.070 118.679 118.700 0.083 0.000 2.721 11 N HA -0.233 4.507 4.740 0.000 0.000 0.249 11 N C 0.489 176.061 175.510 0.104 0.000 1.072 11 N CA 0.439 53.531 53.050 0.071 0.000 0.710 11 N CB -1.751 36.758 38.487 0.036 0.000 0.993 11 N HN 0.444 nan 8.380 nan 0.000 0.547 12 F N 1.023 120.962 119.950 -0.017 0.000 2.102 12 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 12 F C 2.361 178.147 175.800 -0.023 0.000 1.105 12 F CA 2.199 60.188 58.000 -0.019 0.000 1.239 12 F CB -0.581 38.407 39.000 -0.019 0.000 0.991 12 F HN 0.157 nan 8.300 nan 0.000 0.474 13 G N 0.069 108.891 108.800 0.037 0.000 2.440 13 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 13 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 13 G C 1.568 176.394 174.900 -0.124 0.000 1.154 13 G CA 1.041 46.097 45.100 -0.074 0.000 0.767 13 G HN 0.341 nan 8.290 nan 0.000 0.552 14 N N 1.097 119.750 118.700 -0.078 0.000 2.094 14 N HA -0.145 4.595 4.740 0.000 0.000 0.191 14 N C 2.651 178.097 175.510 -0.106 0.000 1.023 14 N CA 1.804 54.809 53.050 -0.076 0.000 0.857 14 N CB -0.430 38.032 38.487 -0.042 0.000 1.013 14 N HN 0.484 nan 8.380 nan 0.000 0.426 15 S N 0.081 115.692 115.700 -0.149 0.000 2.395 15 S HA 0.063 4.533 4.470 0.000 0.000 0.225 15 S C 1.930 176.400 174.600 -0.218 0.000 1.027 15 S CA 0.268 58.372 58.200 -0.161 0.000 0.965 15 S CB -0.151 62.955 63.200 -0.157 0.000 0.812 15 S HN 0.055 nan 8.310 nan 0.000 0.482 16 I N 1.620 121.984 120.570 -0.344 0.000 2.252 16 I HA 0.010 4.180 4.170 0.000 0.000 0.245 16 I C 2.410 178.420 176.117 -0.179 0.000 1.102 16 I CA 0.743 61.843 61.300 -0.332 0.000 1.385 16 I CB -1.336 36.376 38.000 -0.480 0.000 1.064 16 I HN 0.331 nan 8.210 nan 0.000 0.414 17 L N 1.161 122.295 121.223 -0.150 0.000 2.079 17 L HA -0.207 4.133 4.340 0.000 0.000 0.210 17 L C 2.468 179.327 176.870 -0.018 0.000 1.081 17 L CA 1.825 56.613 54.840 -0.087 0.000 0.752 17 L CB -0.681 41.319 42.059 -0.100 0.000 0.896 17 L HN 0.250 nan 8.230 nan 0.000 0.433 18 E N -1.344 118.831 120.200 -0.043 0.000 2.110 18 E HA -0.252 4.098 4.350 0.000 0.000 0.193 18 E C 2.253 178.853 176.600 -0.001 0.000 0.988 18 E CA 1.609 58.000 56.400 -0.015 0.000 0.804 18 E CB -0.144 29.535 29.700 -0.035 0.000 0.745 18 E HN 0.680 nan 8.360 nan 0.000 0.458 19 C N 0.387 119.672 119.300 -0.024 0.000 2.413 19 C HA -0.132 4.328 4.460 0.000 0.000 0.276 19 C C 2.566 177.581 174.990 0.041 0.000 1.236 19 C CA 0.546 59.559 59.018 -0.008 0.000 1.735 19 C CB -0.991 26.720 27.740 -0.049 0.000 2.031 19 C HN 0.482 nan 8.230 nan 0.000 0.474 20 L N 0.971 122.218 121.223 0.039 0.000 2.083 20 L HA -0.153 4.187 4.340 0.000 0.000 0.209 20 L C 2.427 179.445 176.870 0.246 0.000 1.083 20 L CA 1.660 56.565 54.840 0.107 0.000 0.752 20 L CB -0.892 41.184 42.059 0.029 0.000 0.899 20 L HN 0.420 nan 8.230 nan 0.000 0.433 21 N N 0.477 119.297 118.700 0.201 0.000 2.120 21 N HA -0.196 4.545 4.740 0.000 0.000 0.188 21 N C 1.735 177.220 175.510 -0.042 0.000 1.024 21 N CA 1.460 54.526 53.050 0.027 0.000 0.852 21 N CB 0.054 38.575 38.487 0.057 0.000 1.003 21 N HN 0.320 nan 8.380 nan 0.000 0.424 22 E N -0.102 120.106 120.200 0.013 0.000 2.077 22 E HA -0.197 4.153 4.350 0.000 0.000 0.193 22 E C 2.061 178.672 176.600 0.018 0.000 0.989 22 E CA 1.000 57.403 56.400 0.006 0.000 0.800 22 E CB -0.114 29.596 29.700 0.017 0.000 0.746 22 E HN 0.518 nan 8.360 nan 0.000 0.452 23 Q N 0.462 120.309 119.800 0.080 0.000 2.030 23 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 23 Q C 2.338 178.361 176.000 0.039 0.000 0.986 23 Q CA 1.538 57.407 55.803 0.110 0.000 0.843 23 Q CB -0.264 28.652 28.738 0.297 0.000 0.904 23 Q HN 0.172 nan 8.270 nan 0.000 0.420 24 R N 1.033 121.562 120.500 0.049 0.000 2.083 24 R HA -0.175 4.165 4.340 0.000 0.000 0.237 24 R C 2.126 178.352 176.300 -0.123 0.000 1.137 24 R CA 1.429 57.455 56.100 -0.123 0.000 0.951 24 R CB -0.386 29.697 30.300 -0.362 0.000 0.851 24 R HN 0.247 nan 8.270 nan 0.000 0.434 25 L N 0.328 121.486 121.223 -0.109 0.000 2.265 25 L HA -0.157 4.183 4.340 0.000 0.000 0.215 25 L C 1.989 178.823 176.870 -0.059 0.000 1.117 25 L CA 1.306 56.101 54.840 -0.075 0.000 0.782 25 L CB -0.191 41.832 42.059 -0.060 0.000 0.914 25 L HN 0.380 nan 8.230 nan 0.000 0.441 26 Q N -0.624 119.138 119.800 -0.063 0.000 2.247 26 Q HA 0.166 4.506 4.340 0.000 0.000 0.204 26 Q C 1.112 177.055 176.000 -0.096 0.000 0.872 26 Q CA 0.397 56.158 55.803 -0.069 0.000 0.951 26 Q CB 0.843 29.542 28.738 -0.064 0.000 1.099 26 Q HN 0.480 nan 8.270 nan 0.000 0.501 27 G N 1.281 110.018 108.800 -0.105 0.000 2.221 27 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 27 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 27 G C -0.238 174.554 174.900 -0.181 0.000 1.041 27 G CA 0.019 45.044 45.100 -0.125 0.000 0.807 27 G HN 0.254 nan 8.290 nan 0.000 0.502 28 L N -1.006 120.081 121.223 -0.227 0.000 2.295 28 L HA 0.536 4.876 4.340 0.000 0.000 0.285 28 L C 1.139 177.815 176.870 -0.324 0.000 1.035 28 L CA -1.322 53.227 54.840 -0.485 0.000 0.806 28 L CB 0.900 42.524 42.059 -0.725 0.000 1.214 28 L HN 0.302 nan 8.230 nan 0.000 0.426 29 Y N 0.275 120.607 120.300 0.053 0.000 4.604 29 Y HA -0.263 4.286 4.550 -0.000 0.000 0.230 29 Y C 0.597 176.552 175.900 0.092 0.000 1.066 29 Y CA -0.367 57.791 58.100 0.098 0.000 1.990 29 Y CB -2.765 35.787 38.460 0.153 0.000 1.619 29 Y HN 0.484 nan 8.280 nan 0.000 0.649 30 C N 2.250 121.535 119.300 -0.024 0.000 2.539 30 C HA 0.396 4.856 4.460 0.000 0.000 0.392 30 C C 1.411 176.369 174.990 -0.054 0.000 1.269 30 C CA 0.191 59.090 59.018 -0.199 0.000 2.250 30 C CB 0.852 28.428 27.740 -0.274 0.000 2.584 30 C HN 0.592 nan 8.230 nan 0.000 0.589 31 D N 0.272 120.641 120.400 -0.052 0.000 2.527 31 D HA 0.229 4.869 4.640 0.000 0.000 0.224 31 D C -0.227 176.037 176.300 -0.060 0.000 1.217 31 D CA 0.140 54.120 54.000 -0.033 0.000 0.819 31 D CB 0.071 40.858 40.800 -0.022 0.000 1.061 31 D HN 0.309 nan 8.370 nan 0.000 0.515 32 V N -0.306 119.575 119.914 -0.055 0.000 3.012 32 V HA 0.619 4.739 4.120 0.000 0.000 0.307 32 V C -1.799 174.321 176.094 0.043 0.000 1.166 32 V CA -0.646 61.650 62.300 -0.007 0.000 0.974 32 V CB 2.262 34.067 31.823 -0.030 0.000 1.040 32 V HN 0.136 nan 8.190 nan 0.000 0.428 33 S N 4.449 120.201 115.700 0.087 0.000 2.530 33 S HA 0.719 5.189 4.470 0.000 0.000 0.322 33 S C -1.121 173.583 174.600 0.172 0.000 1.085 33 S CA -0.471 57.797 58.200 0.114 0.000 1.096 33 S CB 1.207 64.450 63.200 0.071 0.000 0.988 33 S HN 0.829 nan 8.310 nan 0.000 0.466 34 V N 6.016 126.072 119.914 0.237 0.000 2.350 34 V HA 0.456 4.576 4.120 0.000 0.000 0.276 34 V C -0.192 176.032 176.094 0.217 0.000 1.028 34 V CA -0.619 61.821 62.300 0.233 0.000 0.860 34 V CB 1.392 33.360 31.823 0.241 0.000 0.990 34 V HN 0.741 nan 8.190 nan 0.000 0.453 35 V N 5.995 125.988 119.914 0.132 0.000 2.398 35 V HA 0.515 4.635 4.120 0.000 0.000 0.286 35 V C -0.227 175.906 176.094 0.065 0.000 1.026 35 V CA -0.451 61.921 62.300 0.120 0.000 0.868 35 V CB 1.883 33.750 31.823 0.074 0.000 0.982 35 V HN 0.619 nan 8.190 nan 0.000 0.443 36 V N 5.055 125.052 119.914 0.138 0.000 2.419 36 V HA 0.445 4.565 4.120 0.000 0.000 0.287 36 V C 0.177 176.392 176.094 0.201 0.000 1.017 36 V CA -1.114 61.237 62.300 0.085 0.000 0.844 36 V CB 1.269 33.102 31.823 0.017 0.000 1.011 36 V HN 0.919 nan 8.190 nan 0.000 0.429 37 K N 3.528 124.001 120.400 0.122 0.000 3.148 37 K HA -0.249 4.071 4.320 0.000 0.000 0.267 37 K C 1.168 177.860 176.600 0.153 0.000 0.996 37 K CA 0.717 57.095 56.287 0.152 0.000 0.737 37 K CB -1.325 31.290 32.500 0.193 0.000 1.308 37 K HN 1.678 nan 8.250 nan 0.000 0.470 38 G N -0.062 108.756 108.800 0.029 0.000 2.168 38 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 38 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 38 G C -0.300 174.435 174.900 -0.275 0.000 0.977 38 G CA 0.911 45.935 45.100 -0.128 0.000 0.659 38 G HN 0.640 nan 8.290 nan 0.000 0.533 39 H N 0.483 119.552 119.070 -0.001 0.000 2.504 39 H HA 0.690 5.246 4.556 -0.000 0.000 0.322 39 H C 0.472 175.713 175.328 -0.145 0.000 1.055 39 H CA 0.294 56.284 56.048 -0.096 0.000 1.231 39 H CB 1.633 31.359 29.762 -0.060 0.000 1.417 39 H HN 0.556 nan 8.280 nan 0.000 0.472 40 A N 3.816 126.532 122.820 -0.174 0.000 2.301 40 A HA 0.611 4.931 4.320 0.000 0.000 0.312 40 A C -1.093 176.337 177.584 -0.256 0.000 1.182 40 A CA -0.498 51.484 52.037 -0.091 0.000 0.826 40 A CB 0.133 19.102 19.000 -0.052 0.000 1.134 40 A HN 0.596 nan 8.150 nan 0.000 0.501 41 F N 1.651 121.673 119.950 0.120 0.000 2.507 41 F HA 0.370 4.897 4.527 -0.000 0.000 0.328 41 F C 0.435 176.290 175.800 0.092 0.000 1.136 41 F CA -0.486 57.599 58.000 0.143 0.000 0.930 41 F CB 2.217 41.404 39.000 0.313 0.000 1.166 41 F HN 0.488 nan 8.300 nan 0.000 0.436 42 K N 2.472 122.969 120.400 0.162 0.000 2.237 42 K HA 0.801 5.121 4.320 0.000 0.000 0.270 42 K C -0.308 176.305 176.600 0.023 0.000 1.015 42 K CA -0.370 55.946 56.287 0.049 0.000 0.949 42 K CB 1.219 33.695 32.500 -0.040 0.000 0.976 42 K HN 0.736 nan 8.250 nan 0.000 0.472 43 A N 1.862 124.655 122.820 -0.045 0.000 2.536 43 A HA 0.473 4.793 4.320 0.000 0.000 0.293 43 A C -1.810 175.670 177.584 -0.173 0.000 1.119 43 A CA -0.927 51.089 52.037 -0.035 0.000 0.654 43 A CB 0.709 19.798 19.000 0.149 0.000 1.291 43 A HN 0.799 nan 8.150 nan 0.000 0.439 44 H N 0.489 119.674 119.070 0.192 0.000 2.511 44 H HA 0.503 5.059 4.556 -0.000 0.000 0.328 44 H C 1.019 176.328 175.328 -0.032 0.000 1.044 44 H CA -0.634 55.458 56.048 0.072 0.000 1.212 44 H CB 1.403 31.227 29.762 0.105 0.000 1.428 44 H HN 0.645 nan 8.280 nan 0.000 0.483 45 R N 2.189 122.640 120.500 -0.082 0.000 2.117 45 R HA -0.211 4.129 4.340 0.000 0.000 0.243 45 R C 1.987 178.263 176.300 -0.040 0.000 1.143 45 R CA 1.515 57.430 56.100 -0.308 0.000 0.968 45 R CB -0.197 29.631 30.300 -0.787 0.000 0.863 45 R HN 0.707 nan 8.270 nan 0.000 0.444 46 A N 0.551 123.362 122.820 -0.014 0.000 1.902 46 A HA -0.124 4.196 4.320 0.000 0.000 0.217 46 A C 2.350 179.926 177.584 -0.012 0.000 1.181 46 A CA 1.504 53.543 52.037 0.003 0.000 0.623 46 A CB -0.452 18.537 19.000 -0.019 0.000 0.818 46 A HN 0.136 nan 8.150 nan 0.000 0.443 47 V N 0.005 119.882 119.914 -0.061 0.000 2.453 47 V HA -0.205 3.915 4.120 0.000 0.000 0.247 47 V C 2.539 178.558 176.094 -0.125 0.000 1.048 47 V CA 1.700 63.873 62.300 -0.213 0.000 1.049 47 V CB -0.708 30.773 31.823 -0.570 0.000 0.672 47 V HN 0.551 nan 8.190 nan 0.000 0.457 48 L N 0.289 121.505 121.223 -0.011 0.000 2.017 48 L HA -0.151 4.189 4.340 0.000 0.000 0.208 48 L C 2.726 179.718 176.870 0.203 0.000 1.073 48 L CA 1.727 56.606 54.840 0.065 0.000 0.745 48 L CB -0.827 41.200 42.059 -0.054 0.000 0.894 48 L HN 0.355 nan 8.230 nan 0.000 0.432 49 A N -0.137 122.841 122.820 0.263 0.000 2.019 49 A HA -0.106 4.214 4.320 0.000 0.000 0.219 49 A C 2.443 180.119 177.584 0.153 0.000 1.164 49 A CA 1.507 53.703 52.037 0.265 0.000 0.644 49 A CB -0.560 18.613 19.000 0.288 0.000 0.805 49 A HN 0.422 nan 8.150 nan 0.000 0.449 50 A N -1.275 121.597 122.820 0.087 0.000 2.066 50 A HA 0.079 4.399 4.320 0.000 0.000 0.218 50 A C 2.155 179.777 177.584 0.064 0.000 1.157 50 A CA 1.808 53.873 52.037 0.046 0.000 0.670 50 A CB -0.254 18.738 19.000 -0.013 0.000 0.804 50 A HN 0.404 nan 8.150 nan 0.000 0.453 51 S N -1.775 113.984 115.700 0.098 0.000 2.526 51 S HA 0.215 4.685 4.470 0.000 0.000 0.220 51 S C 0.548 175.261 174.600 0.188 0.000 1.017 51 S CA 0.352 58.635 58.200 0.138 0.000 0.930 51 S CB 0.290 63.581 63.200 0.151 0.000 0.856 51 S HN 0.412 nan 8.310 nan 0.000 0.497 52 S N 0.738 116.573 115.700 0.225 0.000 2.707 52 S HA 0.411 4.881 4.470 0.000 0.000 0.312 52 S C 0.717 175.448 174.600 0.219 0.000 1.116 52 S CA -0.506 57.856 58.200 0.270 0.000 1.078 52 S CB 1.433 64.925 63.200 0.486 0.000 0.997 52 S HN 0.084 nan 8.310 nan 0.000 0.477 53 S N 3.700 119.485 115.700 0.142 0.000 2.399 53 S HA -0.123 4.347 4.470 0.000 0.000 0.231 53 S C 1.408 176.041 174.600 0.054 0.000 1.022 53 S CA 1.441 59.692 58.200 0.086 0.000 0.983 53 S CB -0.501 62.731 63.200 0.052 0.000 0.803 53 S HN 0.869 nan 8.310 nan 0.000 0.480 54 Y N 0.693 120.947 120.300 -0.077 0.000 2.114 54 Y HA -0.112 4.438 4.550 -0.000 0.000 0.284 54 Y C 1.713 177.447 175.900 -0.277 0.000 1.143 54 Y CA 1.997 59.973 58.100 -0.206 0.000 1.135 54 Y CB -0.535 37.752 38.460 -0.288 0.000 0.980 54 Y HN 0.306 nan 8.280 nan 0.000 0.499 55 F N 0.470 120.441 119.950 0.034 0.000 2.146 55 F HA -0.142 4.385 4.527 0.000 0.000 0.298 55 F C 2.489 178.012 175.800 -0.461 0.000 1.096 55 F CA 1.590 59.383 58.000 -0.347 0.000 1.275 55 F CB -0.699 38.200 39.000 -0.169 0.000 1.008 55 F HN -0.069 nan 8.300 nan 0.000 0.480 56 R N 0.062 120.611 120.500 0.082 0.000 2.113 56 R HA -0.268 4.072 4.340 0.000 0.000 0.244 56 R C 1.877 178.181 176.300 0.007 0.000 1.142 56 R CA 2.211 58.380 56.100 0.114 0.000 0.953 56 R CB -0.986 29.377 30.300 0.104 0.000 0.860 56 R HN 0.295 nan 8.270 nan 0.000 0.438 57 D N 0.291 120.626 120.400 -0.108 0.000 2.117 57 D HA -0.155 4.485 4.640 0.000 0.000 0.197 57 D C 1.812 177.995 176.300 -0.195 0.000 0.987 57 D CA 0.660 54.569 54.000 -0.152 0.000 0.829 57 D CB 0.005 40.667 40.800 -0.231 0.000 0.961 57 D HN 0.022 nan 8.370 nan 0.000 0.460 58 L N -0.452 120.552 121.223 -0.365 0.000 2.131 58 L HA -0.034 4.306 4.340 0.000 0.000 0.210 58 L C 1.421 178.228 176.870 -0.105 0.000 1.092 58 L CA 1.538 56.169 54.840 -0.349 0.000 0.759 58 L CB -0.684 41.056 42.059 -0.533 0.000 0.903 58 L HN 0.052 nan 8.230 nan 0.000 0.435 59 F N -0.574 119.418 119.950 0.069 0.000 2.615 59 F HA 0.058 4.585 4.527 0.000 0.000 0.297 59 F C 1.959 177.785 175.800 0.045 0.000 1.124 59 F CA 0.322 58.371 58.000 0.081 0.000 1.451 59 F CB -0.874 38.190 39.000 0.106 0.000 1.103 59 F HN 0.252 nan 8.300 nan 0.000 0.569 60 N N -0.549 118.254 118.700 0.171 0.000 2.405 60 N HA -0.029 4.711 4.740 0.000 0.000 0.175 60 N C 0.802 176.348 175.510 0.061 0.000 1.051 60 N CA 0.522 53.634 53.050 0.103 0.000 0.899 60 N CB -0.434 38.094 38.487 0.069 0.000 1.000 60 N HN 0.289 nan 8.380 nan 0.000 0.451 61 N N -0.034 118.688 118.700 0.037 0.000 2.322 61 N HA 0.081 4.821 4.740 0.000 0.000 0.216 61 N C -0.491 175.043 175.510 0.039 0.000 1.144 61 N CA 0.071 53.131 53.050 0.017 0.000 0.830 61 N CB 0.556 39.029 38.487 -0.023 0.000 1.034 61 N HN -0.039 nan 8.380 nan 0.000 0.484 62 S N 0.100 115.847 115.700 0.079 0.000 2.570 62 S HA 0.419 4.889 4.470 0.000 0.000 0.270 62 S C -1.441 173.219 174.600 0.099 0.000 1.149 62 S CA -0.650 57.604 58.200 0.091 0.000 0.837 62 S CB 1.485 64.755 63.200 0.116 0.000 1.124 62 S HN 0.044 nan 8.310 nan 0.000 0.465 63 R N 2.291 122.839 120.500 0.079 0.000 2.629 63 R HA 0.411 4.751 4.340 0.000 0.000 0.277 63 R C -1.309 175.029 176.300 0.062 0.000 1.637 63 R CA -0.210 55.929 56.100 0.065 0.000 1.663 63 R CB 0.702 31.029 30.300 0.045 0.000 1.228 63 R HN 0.564 nan 8.270 nan 0.000 0.632 64 S N -0.675 115.072 115.700 0.080 0.000 2.562 64 S HA 0.442 4.912 4.470 0.000 0.000 0.274 64 S C 0.329 174.978 174.600 0.082 0.000 1.160 64 S CA -0.155 58.090 58.200 0.076 0.000 0.933 64 S CB 1.702 64.954 63.200 0.086 0.000 1.100 64 S HN 0.434 nan 8.310 nan 0.000 0.468 65 A N 3.483 126.337 122.820 0.057 0.000 2.119 65 A HA 0.402 4.722 4.320 0.000 0.000 0.216 65 A C 0.429 178.057 177.584 0.073 0.000 1.152 65 A CA 0.753 52.818 52.037 0.046 0.000 0.708 65 A CB -0.121 18.895 19.000 0.027 0.000 0.805 65 A HN 0.851 nan 8.150 nan 0.000 0.460 66 V N 0.981 120.949 119.914 0.089 0.000 2.448 66 V HA 0.483 4.603 4.120 0.000 0.000 0.295 66 V C -0.335 175.842 176.094 0.139 0.000 1.025 66 V CA -0.643 61.719 62.300 0.103 0.000 0.859 66 V CB 1.379 33.245 31.823 0.071 0.000 0.988 66 V HN 0.363 nan 8.190 nan 0.000 0.431 67 V N 1.717 121.740 119.914 0.182 0.000 2.555 67 V HA 0.713 4.833 4.120 0.000 0.000 0.302 67 V C -0.498 175.686 176.094 0.149 0.000 1.038 67 V CA -0.559 61.860 62.300 0.198 0.000 0.887 67 V CB 1.839 33.852 31.823 0.316 0.000 0.991 67 V HN 0.897 nan 8.190 nan 0.000 0.434 68 E N 4.887 125.154 120.200 0.112 0.000 2.133 68 E HA 0.557 4.907 4.350 0.000 0.000 0.274 68 E C -0.937 175.702 176.600 0.065 0.000 0.930 68 E CA -0.597 55.847 56.400 0.073 0.000 0.770 68 E CB 2.202 31.936 29.700 0.056 0.000 1.104 68 E HN 0.694 nan 8.360 nan 0.000 0.403 69 L N 4.184 125.415 121.223 0.013 0.000 2.375 69 L HA 0.370 4.710 4.340 0.000 0.000 0.271 69 L C -1.924 174.925 176.870 -0.035 0.000 1.107 69 L CA -2.105 52.719 54.840 -0.026 0.000 0.806 69 L CB 0.064 42.014 42.059 -0.182 0.000 1.146 69 L HN 0.270 nan 8.230 nan 0.000 0.447 70 P HA -0.004 nan 4.420 nan 0.000 0.269 70 P C 0.186 177.431 177.300 -0.091 0.000 1.217 70 P CA -0.150 62.949 63.100 -0.001 0.000 0.783 70 P CB 0.640 32.413 31.700 0.122 0.000 0.898 71 A N 2.090 124.887 122.820 -0.037 0.000 2.131 71 A HA -0.117 4.203 4.320 0.000 0.000 0.220 71 A C 2.019 179.554 177.584 -0.082 0.000 1.158 71 A CA 1.811 53.821 52.037 -0.044 0.000 0.665 71 A CB -1.379 17.615 19.000 -0.010 0.000 0.795 71 A HN 0.577 nan 8.150 nan 0.000 0.460 72 A N -0.709 122.045 122.820 -0.110 0.000 2.121 72 A HA 0.280 4.600 4.320 0.000 0.000 0.218 72 A C 0.880 178.327 177.584 -0.229 0.000 1.154 72 A CA 0.752 52.719 52.037 -0.117 0.000 0.679 72 A CB -0.342 18.680 19.000 0.037 0.000 0.795 72 A HN 0.289 nan 8.150 nan 0.000 0.458 73 V N 2.470 122.165 119.914 -0.365 0.000 2.406 73 V HA 0.183 4.303 4.120 0.000 0.000 0.272 73 V C -0.300 175.706 176.094 -0.147 0.000 1.043 73 V CA -0.669 61.432 62.300 -0.331 0.000 0.915 73 V CB 1.180 32.722 31.823 -0.469 0.000 0.988 73 V HN 0.513 nan 8.190 nan 0.000 0.466 74 Q N 6.188 125.945 119.800 -0.071 0.000 2.227 74 Q HA 0.340 4.680 4.340 0.000 0.000 0.245 74 Q C -1.872 174.152 176.000 0.040 0.000 0.926 74 Q CA -2.007 53.784 55.803 -0.020 0.000 0.895 74 Q CB 1.411 30.133 28.738 -0.027 0.000 1.230 74 Q HN 0.339 nan 8.270 nan 0.000 0.450 75 P HA -0.175 nan 4.420 nan 0.000 0.216 75 P C 1.432 178.811 177.300 0.131 0.000 1.153 75 P CA 2.153 65.336 63.100 0.139 0.000 0.848 75 P CB 0.221 31.908 31.700 -0.022 0.000 0.787 76 Q N -0.082 119.748 119.800 0.050 0.000 2.079 76 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 76 Q C 2.362 178.377 176.000 0.025 0.000 0.974 76 Q CA 2.185 58.011 55.803 0.038 0.000 0.840 76 Q CB -1.813 26.930 28.738 0.009 0.000 0.898 76 Q HN 0.181 nan 8.270 nan 0.000 0.430 77 S N -0.137 115.579 115.700 0.026 0.000 2.356 77 S HA -0.066 4.404 4.470 0.000 0.000 0.223 77 S C 1.694 176.305 174.600 0.018 0.000 1.032 77 S CA 1.200 59.413 58.200 0.021 0.000 1.005 77 S CB -0.502 62.718 63.200 0.033 0.000 0.867 77 S HN 0.678 nan 8.310 nan 0.000 0.449 78 F N 2.353 122.243 119.950 -0.100 0.000 2.091 78 F HA -0.222 4.305 4.527 0.000 0.000 0.299 78 F C 2.526 178.190 175.800 -0.226 0.000 1.103 78 F CA 2.109 60.012 58.000 -0.162 0.000 1.228 78 F CB -0.797 38.060 39.000 -0.239 0.000 0.984 78 F HN 0.200 nan 8.300 nan 0.000 0.477 79 Q N -0.129 119.459 119.800 -0.353 0.000 2.112 79 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 79 Q C 2.251 178.106 176.000 -0.241 0.000 0.987 79 Q CA 2.228 57.815 55.803 -0.360 0.000 0.858 79 Q CB -0.216 28.512 28.738 -0.016 0.000 0.905 79 Q HN 0.630 nan 8.270 nan 0.000 0.420 80 Q N -0.424 119.299 119.800 -0.129 0.000 2.079 80 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 80 Q C 2.090 178.071 176.000 -0.032 0.000 0.974 80 Q CA 1.060 56.838 55.803 -0.042 0.000 0.840 80 Q CB 0.056 28.795 28.738 0.001 0.000 0.898 80 Q HN 0.431 nan 8.270 nan 0.000 0.430 81 I N 0.553 121.054 120.570 -0.115 0.000 2.179 81 I HA -0.229 3.941 4.170 0.000 0.000 0.242 81 I C 2.324 178.396 176.117 -0.074 0.000 1.088 81 I CA 0.904 62.168 61.300 -0.059 0.000 1.357 81 I CB -1.045 36.912 38.000 -0.073 0.000 1.051 81 I HN 0.268 nan 8.210 nan 0.000 0.409 82 L N 0.707 121.675 121.223 -0.425 0.000 1.989 82 L HA -0.238 4.102 4.340 0.000 0.000 0.211 82 L C 2.833 179.709 176.870 0.010 0.000 1.071 82 L CA 2.233 56.882 54.840 -0.319 0.000 0.749 82 L CB -0.952 40.701 42.059 -0.676 0.000 0.890 82 L HN 0.199 nan 8.230 nan 0.000 0.431 83 S N -1.282 114.400 115.700 -0.030 0.000 2.370 83 S HA -0.292 4.178 4.470 0.000 0.000 0.226 83 S C 2.112 176.789 174.600 0.129 0.000 1.033 83 S CA 1.635 59.868 58.200 0.055 0.000 1.011 83 S CB -0.789 62.429 63.200 0.030 0.000 0.852 83 S HN 0.549 nan 8.310 nan 0.000 0.457 84 F N 1.731 121.690 119.950 0.014 0.000 2.126 84 F HA -0.128 4.399 4.527 0.000 0.000 0.299 84 F C 2.357 178.178 175.800 0.034 0.000 1.096 84 F CA 1.594 59.608 58.000 0.023 0.000 1.255 84 F CB -0.861 38.146 39.000 0.011 0.000 0.997 84 F HN 0.305 nan 8.300 nan 0.000 0.479 85 C N -0.415 118.897 119.300 0.021 0.000 2.419 85 C HA -0.157 4.303 4.460 0.000 0.000 0.283 85 C C 2.055 176.882 174.990 -0.270 0.000 1.373 85 C CA 0.869 59.806 59.018 -0.135 0.000 1.781 85 C CB -1.945 25.800 27.740 0.007 0.000 1.886 85 C HN 0.578 nan 8.230 nan 0.000 0.520 86 Y N 0.023 120.227 120.300 -0.161 0.000 2.467 86 Y HA 0.103 4.653 4.550 -0.000 0.000 0.250 86 Y C 2.241 178.057 175.900 -0.141 0.000 1.155 86 Y CA 1.059 59.091 58.100 -0.114 0.000 1.249 86 Y CB 0.179 38.611 38.460 -0.046 0.000 1.146 86 Y HN 0.493 nan 8.280 nan 0.000 0.524 87 T N -7.149 107.349 114.554 -0.093 0.000 3.100 87 T HA 0.310 4.660 4.350 0.000 0.000 0.255 87 T C 1.663 176.241 174.700 -0.203 0.000 0.893 87 T CA 0.513 62.555 62.100 -0.096 0.000 0.882 87 T CB 0.192 69.047 68.868 -0.021 0.000 1.266 87 T HN 0.168 nan 8.240 nan 0.000 0.528 88 G N 1.992 110.511 108.800 -0.469 0.000 2.148 88 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 88 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 88 G C 0.002 174.838 174.900 -0.107 0.000 0.981 88 G CA 0.171 44.952 45.100 -0.532 0.000 0.670 88 G HN 0.768 nan 8.290 nan 0.000 0.528 89 R N -0.921 119.589 120.500 0.017 0.000 2.562 89 R HA 0.731 5.071 4.340 0.000 0.000 0.298 89 R C -1.122 175.367 176.300 0.314 0.000 0.961 89 R CA -0.931 55.265 56.100 0.160 0.000 0.881 89 R CB 1.754 32.101 30.300 0.080 0.000 1.159 89 R HN 0.123 nan 8.270 nan 0.000 0.450 90 L N 1.094 122.472 121.223 0.258 0.000 2.386 90 L HA 0.546 4.886 4.340 0.000 0.000 0.271 90 L C -0.931 176.078 176.870 0.231 0.000 0.993 90 L CA -0.099 54.886 54.840 0.242 0.000 0.819 90 L CB 2.062 44.211 42.059 0.149 0.000 1.294 90 L HN 0.631 nan 8.230 nan 0.000 0.414 91 S N 5.881 121.703 115.700 0.203 0.000 2.569 91 S HA 0.993 5.463 4.470 0.000 0.000 0.280 91 S C -0.969 173.706 174.600 0.125 0.000 1.111 91 S CA -0.494 57.809 58.200 0.172 0.000 0.887 91 S CB 1.199 64.469 63.200 0.118 0.000 1.095 91 S HN 0.892 nan 8.310 nan 0.000 0.476 92 M N 1.916 121.570 119.600 0.090 0.000 3.122 92 M HA 0.436 4.916 4.480 0.000 0.000 0.267 92 M C -2.255 174.051 176.300 0.009 0.000 0.971 92 M CA -0.855 54.464 55.300 0.031 0.000 0.788 92 M CB 0.843 33.439 32.600 -0.006 0.000 1.611 92 M HN 0.508 nan 8.290 nan 0.000 0.560 93 N N 1.002 119.697 118.700 -0.008 0.000 2.524 93 N HA 0.500 5.240 4.740 0.000 0.000 0.283 93 N C -0.718 174.771 175.510 -0.036 0.000 1.142 93 N CA -0.377 52.666 53.050 -0.012 0.000 0.984 93 N CB 1.931 40.413 38.487 -0.009 0.000 1.155 93 N HN 0.524 nan 8.380 nan 0.000 0.467 94 V N 1.196 121.092 119.914 -0.029 0.000 2.617 94 V HA 0.208 4.328 4.120 0.000 0.000 0.304 94 V C 1.518 177.589 176.094 -0.039 0.000 1.040 94 V CA 1.467 63.742 62.300 -0.041 0.000 1.149 94 V CB 0.232 32.040 31.823 -0.025 0.000 0.914 94 V HN 1.046 nan 8.190 nan 0.000 0.487 95 G N 3.807 112.576 108.800 -0.051 0.000 2.238 95 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 95 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 95 G C 0.320 175.188 174.900 -0.053 0.000 0.996 95 G CA 0.212 45.285 45.100 -0.045 0.000 0.632 95 G HN 0.662 nan 8.290 nan 0.000 0.503 96 D N 0.404 120.766 120.400 -0.064 0.000 2.469 96 D HA 0.103 4.743 4.640 0.000 0.000 0.213 96 D C 2.469 178.712 176.300 -0.096 0.000 1.135 96 D CA 0.633 54.593 54.000 -0.066 0.000 0.834 96 D CB 0.115 40.884 40.800 -0.051 0.000 1.009 96 D HN 0.565 nan 8.370 nan 0.000 0.507 97 Q N 0.915 120.635 119.800 -0.133 0.000 2.170 97 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 97 Q C 0.667 176.580 176.000 -0.145 0.000 0.976 97 Q CA 1.223 56.902 55.803 -0.205 0.000 0.858 97 Q CB -0.209 28.366 28.738 -0.271 0.000 0.907 97 Q HN 0.084 nan 8.270 nan 0.000 0.433 98 D N 1.251 121.595 120.400 -0.093 0.000 2.084 98 D HA -0.099 4.541 4.640 0.000 0.000 0.196 98 D C 2.085 178.379 176.300 -0.010 0.000 0.985 98 D CA 0.923 54.893 54.000 -0.050 0.000 0.826 98 D CB -0.322 40.450 40.800 -0.047 0.000 0.978 98 D HN 0.214 nan 8.370 nan 0.000 0.456 99 L N 1.096 122.299 121.223 -0.032 0.000 2.042 99 L HA -0.121 4.219 4.340 0.000 0.000 0.210 99 L C 2.012 178.905 176.870 0.038 0.000 1.076 99 L CA 1.418 56.251 54.840 -0.013 0.000 0.749 99 L CB -0.736 41.294 42.059 -0.049 0.000 0.893 99 L HN 0.069 nan 8.230 nan 0.000 0.432 100 L N -1.002 120.213 121.223 -0.013 0.000 2.017 100 L HA -0.210 4.130 4.340 0.000 0.000 0.208 100 L C 2.417 179.289 176.870 0.003 0.000 1.073 100 L CA 1.982 56.813 54.840 -0.015 0.000 0.745 100 L CB -0.620 41.398 42.059 -0.067 0.000 0.894 100 L HN 0.360 nan 8.230 nan 0.000 0.432 101 M N -1.287 118.303 119.600 -0.017 0.000 2.159 101 M HA -0.244 4.236 4.480 0.000 0.000 0.263 101 M C 2.275 178.607 176.300 0.054 0.000 1.063 101 M CA 1.448 56.747 55.300 -0.001 0.000 1.110 101 M CB -1.553 31.031 32.600 -0.026 0.000 1.374 101 M HN 0.309 nan 8.290 nan 0.000 0.411 102 Y N 1.415 121.701 120.300 -0.023 0.000 2.145 102 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 102 Y C 2.308 178.232 175.900 0.040 0.000 1.145 102 Y CA 2.257 60.364 58.100 0.011 0.000 1.148 102 Y CB -0.382 38.080 38.460 0.004 0.000 0.981 102 Y HN 0.227 nan 8.280 nan 0.000 0.507 103 T N 0.600 115.270 114.554 0.194 0.000 2.777 103 T HA -0.174 4.176 4.350 0.000 0.000 0.266 103 T C 2.108 176.823 174.700 0.025 0.000 1.040 103 T CA 1.335 63.493 62.100 0.097 0.000 1.141 103 T CB -0.769 68.158 68.868 0.097 0.000 0.868 103 T HN 0.496 nan 8.240 nan 0.000 0.444 104 A N 1.438 124.262 122.820 0.007 0.000 1.940 104 A HA 0.087 4.407 4.320 0.000 0.000 0.219 104 A C 2.590 180.153 177.584 -0.036 0.000 1.176 104 A CA 1.885 53.911 52.037 -0.018 0.000 0.631 104 A CB -1.346 17.627 19.000 -0.045 0.000 0.814 104 A HN 0.515 nan 8.150 nan 0.000 0.446 105 G N -1.483 107.275 108.800 -0.071 0.000 2.414 105 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 105 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 105 G C 1.469 176.280 174.900 -0.149 0.000 1.188 105 G CA 0.986 46.015 45.100 -0.117 0.000 0.783 105 G HN 0.446 nan 8.290 nan 0.000 0.537 106 F N 0.998 120.729 119.950 -0.365 0.000 2.091 106 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 106 F C 2.305 177.853 175.800 -0.421 0.000 1.103 106 F CA 1.334 59.086 58.000 -0.414 0.000 1.228 106 F CB 0.040 38.760 39.000 -0.466 0.000 0.984 106 F HN -0.001 nan 8.300 nan 0.000 0.477 107 L N -0.207 120.964 121.223 -0.086 0.000 2.591 107 L HA 0.011 4.351 4.340 0.000 0.000 0.228 107 L C 0.389 177.271 176.870 0.020 0.000 1.133 107 L CA 0.234 54.989 54.840 -0.140 0.000 0.880 107 L CB -0.723 41.333 42.059 -0.005 0.000 1.033 107 L HN 0.229 nan 8.230 nan 0.000 0.450 108 Q N 0.851 120.646 119.800 -0.008 0.000 2.463 108 Q HA -0.186 4.154 4.340 0.000 0.000 0.299 108 Q C -0.314 175.720 176.000 0.057 0.000 1.353 108 Q CA 0.249 56.062 55.803 0.015 0.000 0.828 108 Q CB -1.162 27.596 28.738 0.032 0.000 1.157 108 Q HN 0.360 nan 8.270 nan 0.000 0.436 109 I N 1.256 121.857 120.570 0.052 0.000 2.278 109 I HA -0.042 4.128 4.170 0.000 0.000 0.300 109 I C 1.659 177.798 176.117 0.038 0.000 1.174 109 I CA 0.796 62.141 61.300 0.076 0.000 1.347 109 I CB 0.347 38.374 38.000 0.045 0.000 1.473 109 I HN 0.445 nan 8.210 nan 0.000 0.595 110 Q N 4.093 123.927 119.800 0.056 0.000 2.369 110 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 110 Q C 1.608 177.629 176.000 0.035 0.000 0.963 110 Q CA 1.160 56.983 55.803 0.033 0.000 0.894 110 Q CB 0.318 29.077 28.738 0.034 0.000 0.965 110 Q HN 0.669 nan 8.270 nan 0.000 0.475 111 E N 0.237 120.481 120.200 0.073 0.000 2.204 111 E HA -0.144 4.206 4.350 0.000 0.000 0.194 111 E C 1.671 178.280 176.600 0.014 0.000 0.989 111 E CA 0.910 57.363 56.400 0.089 0.000 0.824 111 E CB 0.026 29.855 29.700 0.216 0.000 0.756 111 E HN 0.485 nan 8.360 nan 0.000 0.477 112 I N -0.060 120.467 120.570 -0.072 0.000 2.233 112 I HA -0.158 4.012 4.170 0.000 0.000 0.243 112 I C 1.240 177.324 176.117 -0.056 0.000 1.093 112 I CA 0.636 61.840 61.300 -0.159 0.000 1.380 112 I CB 0.177 38.035 38.000 -0.237 0.000 1.067 112 I HN 0.200 nan 8.210 nan 0.000 0.413 113 M N 1.682 121.267 119.600 -0.025 0.000 3.157 113 M HA 0.230 4.710 4.480 0.000 0.000 0.213 113 M C -0.406 175.891 176.300 -0.005 0.000 1.177 113 M CA -0.103 55.195 55.300 -0.004 0.000 1.109 113 M CB -0.494 32.103 32.600 -0.004 0.000 1.262 113 M HN 0.203 nan 8.290 nan 0.000 0.570 114 E N -0.372 119.823 120.200 -0.007 0.000 2.437 114 E HA 0.492 4.842 4.350 0.000 0.000 0.280 114 E C -1.157 175.440 176.600 -0.005 0.000 1.044 114 E CA -1.238 55.160 56.400 -0.003 0.000 0.826 114 E CB 0.954 30.656 29.700 0.004 0.000 1.358 114 E HN -0.072 nan 8.360 nan 0.000 0.459 115 K N 0.438 120.838 120.400 0.000 0.000 2.455 115 K HA 0.419 4.739 4.320 0.000 0.000 0.269 115 K C 0.678 177.282 176.600 0.005 0.000 0.972 115 K CA 1.309 57.598 56.287 0.002 0.000 0.938 115 K CB 0.229 32.733 32.500 0.007 0.000 0.931 115 K HN 0.936 nan 8.250 nan 0.000 0.507 116 G N 0.109 108.916 108.800 0.010 0.000 2.384 116 G HA2 -0.217 3.743 3.960 0.000 0.000 0.204 116 G HA3 -0.217 3.743 3.960 0.000 0.000 0.204 116 G C -0.309 174.603 174.900 0.020 0.000 1.237 116 G CA -0.284 44.827 45.100 0.019 0.000 1.060 116 G HN 0.738 nan 8.290 nan 0.000 0.514 117 T N -0.464 114.108 114.554 0.030 0.000 2.663 117 T HA 0.483 4.833 4.350 0.000 0.000 0.325 117 T C 0.405 175.066 174.700 -0.064 0.000 1.059 117 T CA 1.312 63.440 62.100 0.046 0.000 1.039 117 T CB 0.943 69.855 68.868 0.073 0.000 0.996 117 T HN 1.595 nan 8.240 nan 0.000 0.539 118 E N -1.021 119.075 120.200 -0.173 0.000 2.415 118 E HA 0.512 4.862 4.350 0.000 0.000 0.271 118 E C -1.468 174.764 176.600 -0.612 0.000 1.094 118 E CA -1.163 55.016 56.400 -0.370 0.000 0.881 118 E CB 0.419 29.898 29.700 -0.369 0.000 1.581 118 E HN 0.445 nan 8.360 nan 0.000 0.460 119 F N 0.277 119.963 119.950 -0.439 0.000 2.418 119 F HA 0.502 5.029 4.527 0.000 0.000 0.341 119 F C -0.102 175.322 175.800 -0.625 0.000 1.120 119 F CA 0.301 58.092 58.000 -0.350 0.000 1.232 119 F CB 0.555 39.445 39.000 -0.183 0.000 1.175 119 F HN 0.282 nan 8.300 nan 0.000 0.569 120 F N 0.944 121.018 119.950 0.206 0.000 2.664 120 F HA 0.492 5.019 4.527 0.000 0.000 0.317 120 F C -1.064 174.804 175.800 0.113 0.000 1.108 120 F CA -1.209 56.863 58.000 0.120 0.000 0.957 120 F CB 0.996 40.035 39.000 0.066 0.000 1.365 120 F HN -0.053 nan 8.300 nan 0.000 0.475 121 L N 2.324 123.717 121.223 0.283 0.000 2.313 121 L HA 0.312 4.652 4.340 0.000 0.000 0.282 121 L C 0.020 176.975 176.870 0.142 0.000 1.092 121 L CA -0.142 54.798 54.840 0.167 0.000 0.831 121 L CB 0.201 42.329 42.059 0.116 0.000 1.159 121 L HN 0.335 nan 8.230 nan 0.000 0.442 122 K N 2.389 122.860 120.400 0.118 0.000 2.295 122 K HA 0.399 4.719 4.320 0.000 0.000 0.270 122 K C -0.425 176.209 176.600 0.055 0.000 1.011 122 K CA -0.108 56.231 56.287 0.087 0.000 0.953 122 K CB 0.804 33.354 32.500 0.082 0.000 0.956 122 K HN 0.304 nan 8.250 nan 0.000 0.477 123 V N 0.000 119.936 119.914 0.036 0.000 2.409 123 V HA 0.000 4.120 4.120 0.000 0.000 0.244 123 V CA 0.000 62.313 62.300 0.022 0.000 1.235 123 V CB 0.000 31.828 31.823 0.008 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556