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 2wv4_1_A DATA FIRST_RESID 7 DATA SEQUENCE DLQKMVMGNT KPVELILDGK TVAICCATGV FGTAYLVPRH LFAEKYDKIM DATA SEQUENCE LDGRAMTDSD YRVFEFEIKV KGQDMLSDAA LMVLHRGNKV RDITKHFRDT DATA SEQUENCE ARMKKGTPVV GVVNNADVGR LIFSGEALTY KDIVVLMDGD TMPGLFAYKA DATA SEQUENCE ATRAGYAGGA VLAKDGADTF IVGTHSAGGN GVGYCSCVSR SMLQKMKAHV DATA SEQUENCE D 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.240 176.300 -0.100 0.000 2.045 7 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 7 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 8 L N 0.599 121.739 121.223 -0.139 0.000 2.017 8 L HA 0.012 4.303 4.340 -0.081 0.000 0.208 8 L C 2.493 179.258 176.870 -0.174 0.000 1.073 8 L CA 3.337 58.047 54.840 -0.216 0.000 0.745 8 L CB -0.507 41.387 42.059 -0.274 0.000 0.894 8 L HN 0.560 nan 8.230 nan 0.000 0.432 9 Q N -0.434 119.277 119.800 -0.148 0.000 2.077 9 Q HA -0.299 3.992 4.340 -0.081 0.000 0.206 9 Q C 2.295 178.228 176.000 -0.111 0.000 0.989 9 Q CA 2.956 58.675 55.803 -0.139 0.000 0.853 9 Q CB -0.127 28.534 28.738 -0.128 0.000 0.907 9 Q HN 0.613 nan 8.270 nan 0.000 0.418 10 K N 0.193 120.539 120.400 -0.090 0.000 2.097 10 K HA -0.087 4.185 4.320 -0.081 0.000 0.205 10 K C 1.726 178.290 176.600 -0.060 0.000 1.050 10 K CA 1.487 57.733 56.287 -0.067 0.000 0.938 10 K CB -0.700 31.769 32.500 -0.052 0.000 0.718 10 K HN 0.332 nan 8.250 nan 0.000 0.442 11 M N 0.311 119.869 119.600 -0.071 0.000 2.117 11 M HA -0.129 4.302 4.480 -0.081 0.000 0.262 11 M C 2.254 178.526 176.300 -0.047 0.000 1.065 11 M CA 1.413 56.680 55.300 -0.054 0.000 1.114 11 M CB -0.179 32.378 32.600 -0.073 0.000 1.361 11 M HN 0.195 nan 8.290 nan 0.000 0.408 12 V N 0.078 119.948 119.914 -0.074 0.000 2.667 12 V HA -0.241 3.830 4.120 -0.081 0.000 0.252 12 V C 2.216 178.281 176.094 -0.048 0.000 1.065 12 V CA 1.363 63.625 62.300 -0.063 0.000 1.083 12 V CB -0.547 31.212 31.823 -0.107 0.000 0.692 12 V HN 0.509 nan 8.190 nan 0.000 0.468 13 M N 0.361 119.927 119.600 -0.057 0.000 2.159 13 M HA -0.073 4.358 4.480 -0.081 0.000 0.263 13 M C 2.267 178.555 176.300 -0.020 0.000 1.063 13 M CA 2.045 57.318 55.300 -0.046 0.000 1.110 13 M CB -0.769 31.800 32.600 -0.052 0.000 1.374 13 M HN 0.473 nan 8.290 nan 0.000 0.411 14 G N 0.054 108.845 108.800 -0.015 0.000 2.422 14 G HA2 -0.184 3.727 3.960 -0.081 0.000 0.218 14 G HA3 -0.184 3.727 3.960 -0.081 0.000 0.218 14 G C 1.141 176.052 174.900 0.018 0.000 1.140 14 G CA 0.888 45.989 45.100 0.002 0.000 0.775 14 G HN 0.387 nan 8.290 nan 0.000 0.545 15 N N -0.058 118.651 118.700 0.016 0.000 2.412 15 N HA 0.075 4.766 4.740 -0.081 0.000 0.184 15 N C 0.231 175.782 175.510 0.068 0.000 1.101 15 N CA 0.280 53.347 53.050 0.028 0.000 0.881 15 N CB 0.295 38.786 38.487 0.006 0.000 0.969 15 N HN 0.040 nan 8.380 nan 0.000 0.459 16 T N 2.186 116.769 114.554 0.049 0.000 2.723 16 T HA 0.241 4.542 4.350 -0.081 0.000 0.297 16 T C -0.001 174.733 174.700 0.057 0.000 0.925 16 T CA -0.324 61.809 62.100 0.056 0.000 1.030 16 T CB 0.682 69.558 68.868 0.012 0.000 0.905 16 T HN -0.109 nan 8.240 nan 0.000 0.502 17 K N 4.391 124.839 120.400 0.080 0.000 2.203 17 K HA 0.501 4.772 4.320 -0.081 0.000 0.251 17 K C -2.687 173.906 176.600 -0.012 0.000 0.944 17 K CA -2.834 53.473 56.287 0.034 0.000 0.829 17 K CB 1.468 33.986 32.500 0.031 0.000 1.125 17 K HN 0.258 nan 8.250 nan 0.000 0.430 18 P HA 0.220 nan 4.420 nan 0.000 0.274 18 P C -0.572 176.680 177.300 -0.080 0.000 1.237 18 P CA -0.435 62.639 63.100 -0.043 0.000 0.793 18 P CB 0.812 32.492 31.700 -0.033 0.000 0.977 19 V N 1.451 121.311 119.914 -0.090 0.000 2.686 19 V HA 0.388 4.459 4.120 -0.081 0.000 0.306 19 V C -0.460 175.559 176.094 -0.126 0.000 1.065 19 V CA -0.519 61.699 62.300 -0.136 0.000 0.894 19 V CB 1.959 33.675 31.823 -0.179 0.000 1.004 19 V HN 0.473 nan 8.190 nan 0.000 0.424 20 E N 3.427 123.547 120.200 -0.134 0.000 2.293 20 E HA 0.694 4.995 4.350 -0.081 0.000 0.270 20 E C -1.326 175.188 176.600 -0.143 0.000 0.879 20 E CA -0.463 55.869 56.400 -0.112 0.000 0.756 20 E CB 2.480 32.139 29.700 -0.068 0.000 1.208 20 E HN 0.558 nan 8.360 nan 0.000 0.428 21 L N 3.222 124.361 121.223 -0.140 0.000 2.307 21 L HA 0.534 4.825 4.340 -0.081 0.000 0.284 21 L C -0.668 176.189 176.870 -0.022 0.000 1.023 21 L CA -0.954 53.799 54.840 -0.146 0.000 0.810 21 L CB 0.743 42.679 42.059 -0.206 0.000 1.231 21 L HN 0.363 nan 8.230 nan 0.000 0.423 22 I N 4.856 125.450 120.570 0.041 0.000 2.406 22 I HA 0.374 4.496 4.170 -0.081 0.000 0.290 22 I C -0.560 175.621 176.117 0.107 0.000 0.999 22 I CA -0.647 60.690 61.300 0.061 0.000 1.124 22 I CB 1.798 39.827 38.000 0.047 0.000 1.289 22 I HN 0.343 nan 8.210 nan 0.000 0.441 23 L N 6.792 128.061 121.223 0.078 0.000 2.372 23 L HA 0.504 4.795 4.340 -0.081 0.000 0.273 23 L C -0.295 176.599 176.870 0.040 0.000 0.989 23 L CA 0.249 55.131 54.840 0.070 0.000 0.841 23 L CB 0.588 42.690 42.059 0.072 0.000 1.225 23 L HN 0.562 nan 8.230 nan 0.000 0.414 24 D N 4.522 124.942 120.400 0.033 0.000 2.723 24 D HA -0.194 4.398 4.640 -0.081 0.000 0.236 24 D C 1.072 177.384 176.300 0.020 0.000 1.138 24 D CA 1.421 55.434 54.000 0.021 0.000 0.676 24 D CB -1.055 39.754 40.800 0.016 0.000 1.069 24 D HN 1.258 nan 8.370 nan 0.000 0.430 25 G N -0.080 108.734 108.800 0.024 0.000 2.162 25 G HA2 -0.366 3.545 3.960 -0.081 0.000 0.260 25 G HA3 -0.366 3.545 3.960 -0.081 0.000 0.260 25 G C 0.260 175.171 174.900 0.017 0.000 0.976 25 G CA 0.852 45.964 45.100 0.019 0.000 0.655 25 G HN 0.627 nan 8.290 nan 0.000 0.533 26 K N 0.677 121.089 120.400 0.020 0.000 2.270 26 K HA 0.538 4.809 4.320 -0.081 0.000 0.255 26 K C -0.414 176.197 176.600 0.018 0.000 0.936 26 K CA -0.461 55.836 56.287 0.016 0.000 0.809 26 K CB 1.039 33.548 32.500 0.016 0.000 1.131 26 K HN -0.024 nan 8.250 nan 0.000 0.427 27 T N 3.480 118.039 114.554 0.009 0.000 2.743 27 T HA 0.056 4.357 4.350 -0.081 0.000 0.290 27 T C 1.144 175.845 174.700 0.002 0.000 0.908 27 T CA -0.334 61.767 62.100 0.001 0.000 1.092 27 T CB 0.273 69.137 68.868 -0.007 0.000 0.882 27 T HN 0.510 nan 8.240 nan 0.000 0.531 28 V N 1.190 121.108 119.914 0.007 0.000 3.608 28 V HA 0.715 4.786 4.120 -0.081 0.000 0.269 28 V C 0.598 176.688 176.094 -0.007 0.000 1.245 28 V CA 0.235 62.541 62.300 0.011 0.000 1.138 28 V CB -0.802 31.042 31.823 0.036 0.000 0.841 28 V HN 0.872 nan 8.190 nan 0.000 0.451 29 A N -0.126 122.675 122.820 -0.032 0.000 2.582 29 A HA 0.795 5.066 4.320 -0.081 0.000 0.297 29 A C -1.317 176.223 177.584 -0.072 0.000 1.059 29 A CA -0.464 51.541 52.037 -0.053 0.000 0.705 29 A CB 1.269 20.221 19.000 -0.080 0.000 1.279 29 A HN 0.237 nan 8.150 nan 0.000 0.404 30 I N 1.029 121.566 120.570 -0.055 0.000 2.647 30 I HA 0.719 4.840 4.170 -0.081 0.000 0.295 30 I C 0.060 176.155 176.117 -0.036 0.000 1.078 30 I CA -0.493 60.778 61.300 -0.049 0.000 1.048 30 I CB 2.193 40.182 38.000 -0.018 0.000 1.239 30 I HN 1.283 nan 8.210 nan 0.000 0.421 31 C N 2.371 121.645 119.300 -0.043 0.000 3.253 31 C HA 0.676 5.087 4.460 -0.081 0.000 0.361 31 C C -0.858 174.120 174.990 -0.019 0.000 1.498 31 C CA -1.014 57.998 59.018 -0.011 0.000 1.163 31 C CB 0.783 28.494 27.740 -0.050 0.000 1.687 31 C HN 0.879 nan 8.230 nan 0.000 0.430 32 C N 1.117 120.424 119.300 0.012 0.000 2.668 32 C HA 1.034 5.445 4.460 -0.081 0.000 0.355 32 C C 0.393 175.388 174.990 0.009 0.000 1.277 32 C CA 0.447 59.470 59.018 0.009 0.000 1.787 32 C CB 1.123 28.885 27.740 0.038 0.000 2.233 32 C HN 1.574 nan 8.230 nan 0.000 0.495 33 A N 0.296 123.134 122.820 0.030 0.000 2.427 33 A HA 0.731 5.002 4.320 -0.081 0.000 0.298 33 A C -0.678 177.009 177.584 0.172 0.000 1.036 33 A CA -0.132 51.953 52.037 0.081 0.000 0.701 33 A CB 0.911 19.914 19.000 0.005 0.000 1.250 33 A HN 0.794 nan 8.150 nan 0.000 0.412 34 T N 2.006 116.673 114.554 0.188 0.000 2.770 34 T HA 0.544 4.845 4.350 -0.081 0.000 0.297 34 T C 0.650 175.414 174.700 0.108 0.000 0.997 34 T CA 0.202 62.395 62.100 0.155 0.000 0.949 34 T CB 1.196 70.146 68.868 0.136 0.000 0.941 34 T HN 1.059 nan 8.240 nan 0.000 0.457 35 G N 1.277 110.070 108.800 -0.011 0.000 2.398 35 G HA2 0.382 4.293 3.960 -0.081 0.000 0.246 35 G HA3 0.382 4.293 3.960 -0.081 0.000 0.246 35 G C 1.064 175.847 174.900 -0.196 0.000 1.289 35 G CA -0.462 44.382 45.100 -0.427 0.000 0.869 35 G HN 0.719 nan 8.290 nan 0.000 0.543 36 V N 0.435 120.194 119.914 -0.258 0.000 3.359 36 V HA 0.649 4.720 4.120 -0.081 0.000 0.245 36 V C 0.274 176.413 176.094 0.074 0.000 1.247 36 V CA 0.701 62.978 62.300 -0.037 0.000 1.145 36 V CB -0.887 30.923 31.823 -0.021 0.000 0.906 36 V HN 1.111 nan 8.190 nan 0.000 0.464 37 F N -2.127 117.747 119.950 -0.127 0.000 2.746 37 F HA 0.796 5.271 4.527 -0.086 0.000 0.311 37 F C 0.410 176.152 175.800 -0.096 0.000 1.135 37 F CA -0.504 57.443 58.000 -0.088 0.000 0.954 37 F CB 0.366 39.327 39.000 -0.065 0.000 1.276 37 F HN 0.703 nan 8.300 nan 0.000 0.440 38 G N 2.107 111.027 108.800 0.201 0.000 2.690 38 G HA2 -0.218 3.694 3.960 -0.081 0.000 0.334 38 G HA3 -0.218 3.694 3.960 -0.081 0.000 0.334 38 G C 0.604 175.460 174.900 -0.073 0.000 1.250 38 G CA 1.742 46.909 45.100 0.112 0.000 0.994 38 G HN 2.227 nan 8.290 nan 0.000 0.549 39 T N -2.031 112.470 114.554 -0.088 0.000 3.308 39 T HA 0.742 5.044 4.350 -0.081 0.000 0.270 39 T C 0.148 174.795 174.700 -0.090 0.000 0.992 39 T CA 0.998 63.087 62.100 -0.017 0.000 0.931 39 T CB 0.554 69.499 68.868 0.128 0.000 1.142 39 T HN 1.833 nan 8.240 nan 0.000 0.525 40 A N 1.496 124.011 122.820 -0.508 0.000 2.292 40 A HA 0.765 5.037 4.320 -0.081 0.000 0.319 40 A C -1.269 175.995 177.584 -0.532 0.000 1.206 40 A CA -0.729 50.979 52.037 -0.549 0.000 0.835 40 A CB 0.649 18.867 19.000 -1.302 0.000 1.164 40 A HN 0.546 nan 8.150 nan 0.000 0.505 41 Y N 1.270 121.478 120.300 -0.152 0.000 2.442 41 Y HA 0.477 4.980 4.550 -0.079 0.000 0.344 41 Y C -0.102 175.806 175.900 0.013 0.000 0.976 41 Y CA -0.702 57.359 58.100 -0.064 0.000 1.040 41 Y CB 1.838 40.265 38.460 -0.055 0.000 1.228 41 Y HN 0.548 nan 8.280 nan 0.000 0.451 42 L N 4.818 126.153 121.223 0.187 0.000 2.305 42 L HA 0.723 5.014 4.340 -0.081 0.000 0.281 42 L C -0.257 176.722 176.870 0.180 0.000 1.085 42 L CA -0.812 54.144 54.840 0.194 0.000 0.813 42 L CB 0.689 42.856 42.059 0.179 0.000 1.157 42 L HN 0.536 nan 8.230 nan 0.000 0.436 43 V N 1.369 121.387 119.914 0.174 0.000 3.181 43 V HA 0.633 4.704 4.120 -0.081 0.000 0.308 43 V C -2.818 173.342 176.094 0.109 0.000 1.214 43 V CA -2.613 59.746 62.300 0.098 0.000 1.053 43 V CB 1.866 33.702 31.823 0.022 0.000 1.069 43 V HN 0.459 nan 8.190 nan 0.000 0.441 44 P HA 0.414 nan 4.420 nan 0.000 0.276 44 P C 0.203 177.504 177.300 0.002 0.000 1.235 44 P CA -0.156 62.950 63.100 0.011 0.000 0.772 44 P CB 0.907 32.494 31.700 -0.189 0.000 0.871 45 R N 3.166 123.789 120.500 0.205 0.000 2.092 45 R HA -0.140 4.152 4.340 -0.081 0.000 0.231 45 R C 1.966 178.422 176.300 0.260 0.000 1.119 45 R CA 1.103 57.395 56.100 0.319 0.000 0.970 45 R CB -0.360 30.119 30.300 0.300 0.000 0.864 45 R HN 0.666 nan 8.270 nan 0.000 0.440 46 H N 0.148 119.287 119.070 0.115 0.000 2.568 46 H HA -0.105 4.402 4.556 -0.082 0.000 0.281 46 H C 1.813 177.151 175.328 0.018 0.000 1.028 46 H CA 0.770 56.863 56.048 0.075 0.000 1.199 46 H CB -0.205 29.579 29.762 0.037 0.000 1.352 46 H HN 0.249 nan 8.280 nan 0.000 0.605 47 L N 0.502 121.461 121.223 -0.440 0.000 2.093 47 L HA -0.044 4.247 4.340 -0.081 0.000 0.208 47 L C 1.587 178.212 176.870 -0.409 0.000 1.085 47 L CA 1.340 55.847 54.840 -0.554 0.000 0.755 47 L CB -0.776 40.813 42.059 -0.784 0.000 0.904 47 L HN 0.044 nan 8.230 nan 0.000 0.435 48 F N -0.333 119.611 119.950 -0.010 0.000 2.771 48 F HA 0.099 4.577 4.527 -0.082 0.000 0.299 48 F C 2.283 178.176 175.800 0.155 0.000 1.177 48 F CA 0.533 58.606 58.000 0.122 0.000 1.450 48 F CB -0.800 38.274 39.000 0.124 0.000 1.114 48 F HN 0.187 nan 8.300 nan 0.000 0.587 49 A N -1.004 121.948 122.820 0.220 0.000 2.167 49 A HA 0.005 4.276 4.320 -0.081 0.000 0.214 49 A C 1.083 178.756 177.584 0.149 0.000 1.151 49 A CA 0.452 52.593 52.037 0.174 0.000 0.735 49 A CB -0.305 18.783 19.000 0.146 0.000 0.802 49 A HN 0.035 nan 8.150 nan 0.000 0.467 50 E N 0.476 120.771 120.200 0.158 0.000 2.349 50 E HA 0.214 4.515 4.350 -0.081 0.000 0.265 50 E C -0.417 176.339 176.600 0.260 0.000 1.064 50 E CA -0.305 56.190 56.400 0.159 0.000 0.886 50 E CB 0.900 30.655 29.700 0.092 0.000 1.036 50 E HN 0.329 nan 8.360 nan 0.000 0.413 51 K N 2.788 123.288 120.400 0.166 0.000 2.248 51 K HA 0.251 4.523 4.320 -0.081 0.000 0.281 51 K C -1.135 175.563 176.600 0.162 0.000 1.054 51 K CA -0.251 56.092 56.287 0.092 0.000 0.903 51 K CB 0.258 32.777 32.500 0.033 0.000 1.077 51 K HN 0.488 nan 8.250 nan 0.000 0.474 52 Y N 0.702 121.018 120.300 0.026 0.000 2.744 52 Y HA 0.397 4.900 4.550 -0.080 0.000 0.330 52 Y C -0.708 175.212 175.900 0.033 0.000 1.263 52 Y CA -0.948 57.165 58.100 0.021 0.000 1.065 52 Y CB 0.966 39.434 38.460 0.013 0.000 1.306 52 Y HN 0.535 nan 8.280 nan 0.000 0.459 53 D N -1.417 119.055 120.400 0.121 0.000 2.453 53 D HA 0.247 4.838 4.640 -0.081 0.000 0.256 53 D C -0.703 175.708 176.300 0.184 0.000 1.152 53 D CA -0.208 53.810 54.000 0.031 0.000 0.818 53 D CB 0.722 41.524 40.800 0.004 0.000 1.259 53 D HN 0.486 nan 8.370 nan 0.000 0.531 54 K N 0.340 120.926 120.400 0.310 0.000 2.525 54 K HA 0.450 4.721 4.320 -0.081 0.000 0.254 54 K C -1.629 175.080 176.600 0.183 0.000 0.934 54 K CA -0.772 55.651 56.287 0.227 0.000 0.802 54 K CB 2.965 35.536 32.500 0.117 0.000 1.295 54 K HN -0.029 nan 8.250 nan 0.000 0.433 55 I N 3.790 124.433 120.570 0.121 0.000 2.406 55 I HA 0.403 4.524 4.170 -0.081 0.000 0.290 55 I C -1.277 174.808 176.117 -0.054 0.000 0.999 55 I CA -0.690 60.580 61.300 -0.050 0.000 1.124 55 I CB 1.435 39.362 38.000 -0.122 0.000 1.289 55 I HN 0.683 nan 8.210 nan 0.000 0.441 56 M N 8.589 128.130 119.600 -0.098 0.000 2.149 56 M HA 0.409 4.841 4.480 -0.081 0.000 0.342 56 M C -0.377 175.841 176.300 -0.136 0.000 1.068 56 M CA -0.546 54.701 55.300 -0.087 0.000 0.991 56 M CB 1.126 33.688 32.600 -0.063 0.000 1.596 56 M HN 0.524 nan 8.290 nan 0.000 0.439 57 L N 1.236 122.370 121.223 -0.148 0.000 2.345 57 L HA 0.664 4.955 4.340 -0.081 0.000 0.274 57 L C 0.528 177.312 176.870 -0.143 0.000 0.999 57 L CA -0.065 54.650 54.840 -0.208 0.000 0.849 57 L CB 0.129 41.979 42.059 -0.348 0.000 1.220 57 L HN 0.981 nan 8.230 nan 0.000 0.422 58 D N 1.869 122.207 120.400 -0.103 0.000 3.205 58 D HA 0.307 4.898 4.640 -0.081 0.000 0.227 58 D C 2.291 178.568 176.300 -0.038 0.000 1.171 58 D CA 1.662 55.630 54.000 -0.052 0.000 0.929 58 D CB -1.338 39.445 40.800 -0.028 0.000 0.900 58 D HN 2.885 nan 8.370 nan 0.000 0.404 59 G N 0.305 109.084 108.800 -0.034 0.000 2.530 59 G HA2 -0.381 3.530 3.960 -0.081 0.000 0.247 59 G HA3 -0.381 3.530 3.960 -0.081 0.000 0.247 59 G C 0.803 175.692 174.900 -0.019 0.000 1.067 59 G CA 1.472 46.559 45.100 -0.021 0.000 0.650 59 G HN 1.641 nan 8.290 nan 0.000 0.531 60 R N 1.293 121.777 120.500 -0.027 0.000 2.389 60 R HA 0.592 4.884 4.340 -0.081 0.000 0.295 60 R C 0.384 176.674 176.300 -0.017 0.000 1.075 60 R CA 0.300 56.390 56.100 -0.016 0.000 1.005 60 R CB 0.374 30.665 30.300 -0.016 0.000 0.987 60 R HN 0.578 nan 8.270 nan 0.000 0.452 61 A N 5.632 128.456 122.820 0.006 0.000 2.306 61 A HA 0.637 4.909 4.320 -0.081 0.000 0.314 61 A C -0.537 177.076 177.584 0.050 0.000 1.164 61 A CA -0.619 51.430 52.037 0.021 0.000 0.822 61 A CB 0.907 19.922 19.000 0.025 0.000 1.130 61 A HN 0.810 nan 8.150 nan 0.000 0.496 62 M N 0.753 120.403 119.600 0.083 0.000 2.721 62 M HA 0.477 4.908 4.480 -0.081 0.000 0.271 62 M C -0.257 176.160 176.300 0.195 0.000 1.259 62 M CA -0.597 54.789 55.300 0.144 0.000 0.835 62 M CB 2.607 35.339 32.600 0.220 0.000 1.689 62 M HN 0.798 nan 8.290 nan 0.000 0.470 63 T N -4.304 110.346 114.554 0.160 0.000 2.926 63 T HA 0.387 4.689 4.350 -0.081 0.000 0.289 63 T C 0.117 174.790 174.700 -0.045 0.000 1.054 63 T CA -0.819 61.354 62.100 0.121 0.000 1.015 63 T CB 1.215 70.107 68.868 0.040 0.000 1.167 63 T HN 0.607 nan 8.240 nan 0.000 0.526 64 D N 0.807 121.161 120.400 -0.076 0.000 2.411 64 D HA -0.057 4.534 4.640 -0.081 0.000 0.226 64 D C 1.867 177.838 176.300 -0.547 0.000 0.988 64 D CA 1.245 55.016 54.000 -0.382 0.000 0.938 64 D CB -0.121 40.620 40.800 -0.098 0.000 0.883 64 D HN 0.684 nan 8.370 nan 0.000 0.525 65 S N -0.586 114.917 115.700 -0.329 0.000 2.548 65 S HA -0.017 4.404 4.470 -0.081 0.000 0.215 65 S C 0.852 175.370 174.600 -0.135 0.000 0.976 65 S CA -0.200 57.893 58.200 -0.179 0.000 0.908 65 S CB 0.250 63.415 63.200 -0.058 0.000 0.781 65 S HN -0.077 nan 8.310 nan 0.000 0.519 66 D N 0.900 121.111 120.400 -0.314 0.000 2.342 66 D HA 0.292 4.884 4.640 -0.081 0.000 0.221 66 D C -0.164 175.880 176.300 -0.427 0.000 1.101 66 D CA -0.000 53.909 54.000 -0.151 0.000 0.837 66 D CB 0.011 40.843 40.800 0.053 0.000 0.938 66 D HN 0.735 nan 8.370 nan 0.000 0.508 67 Y N -3.916 116.020 120.300 -0.607 0.000 2.774 67 Y HA 0.586 5.088 4.550 -0.079 0.000 0.346 67 Y C -1.037 174.669 175.900 -0.323 0.000 1.222 67 Y CA -1.606 56.129 58.100 -0.607 0.000 1.088 67 Y CB 0.518 38.847 38.460 -0.219 0.000 1.354 67 Y HN -0.394 nan 8.280 nan 0.000 0.455 68 R N -0.028 120.520 120.500 0.081 0.000 2.803 68 R HA 0.907 5.198 4.340 -0.081 0.000 0.276 68 R C -1.539 174.746 176.300 -0.025 0.000 0.978 68 R CA -0.910 55.177 56.100 -0.023 0.000 0.939 68 R CB 2.036 32.300 30.300 -0.059 0.000 1.179 68 R HN 0.718 nan 8.270 nan 0.000 0.472 69 V N 2.403 122.150 119.914 -0.279 0.000 2.444 69 V HA 0.592 4.663 4.120 -0.081 0.000 0.294 69 V C -1.084 174.745 176.094 -0.442 0.000 1.022 69 V CA -0.784 61.371 62.300 -0.241 0.000 0.850 69 V CB 1.313 32.900 31.823 -0.394 0.000 0.992 69 V HN 0.729 nan 8.190 nan 0.000 0.426 70 F N 1.956 121.846 119.950 -0.100 0.000 2.436 70 F HA 0.687 5.165 4.527 -0.081 0.000 0.340 70 F C 0.696 176.375 175.800 -0.202 0.000 1.113 70 F CA -0.403 57.486 58.000 -0.184 0.000 1.022 70 F CB 1.301 40.139 39.000 -0.269 0.000 1.128 70 F HN 0.636 nan 8.300 nan 0.000 0.466 71 E N 2.612 122.781 120.200 -0.050 0.000 2.280 71 E HA 0.650 4.951 4.350 -0.081 0.000 0.264 71 E C -1.728 174.790 176.600 -0.136 0.000 1.064 71 E CA -0.558 55.844 56.400 0.003 0.000 0.900 71 E CB 0.933 30.653 29.700 0.033 0.000 1.123 71 E HN 0.463 nan 8.360 nan 0.000 0.418 72 F N -0.160 119.850 119.950 0.101 0.000 2.449 72 F HA 0.563 5.042 4.527 -0.080 0.000 0.342 72 F C 0.849 176.698 175.800 0.082 0.000 1.127 72 F CA -0.329 57.726 58.000 0.091 0.000 0.975 72 F CB 2.096 41.155 39.000 0.099 0.000 1.146 72 F HN 0.647 nan 8.300 nan 0.000 0.444 73 E N 5.054 125.381 120.200 0.211 0.000 2.146 73 E HA 0.668 4.970 4.350 -0.081 0.000 0.282 73 E C -0.730 175.970 176.600 0.167 0.000 0.989 73 E CA -0.675 55.817 56.400 0.153 0.000 0.799 73 E CB 1.092 30.849 29.700 0.096 0.000 1.088 73 E HN 0.693 nan 8.360 nan 0.000 0.397 74 I N -2.606 118.055 120.570 0.152 0.000 2.646 74 I HA 0.854 4.975 4.170 -0.081 0.000 0.299 74 I C 0.338 176.524 176.117 0.116 0.000 1.036 74 I CA -1.343 60.043 61.300 0.143 0.000 1.074 74 I CB 2.092 40.188 38.000 0.161 0.000 1.258 74 I HN 0.404 nan 8.210 nan 0.000 0.430 75 K N 4.749 125.213 120.400 0.107 0.000 2.294 75 K HA 0.385 4.657 4.320 -0.081 0.000 0.288 75 K C -0.468 176.196 176.600 0.106 0.000 1.072 75 K CA -0.002 56.340 56.287 0.092 0.000 0.960 75 K CB 0.338 32.884 32.500 0.076 0.000 1.043 75 K HN 0.615 nan 8.250 nan 0.000 0.455 76 V N 2.697 122.667 119.914 0.093 0.000 2.304 76 V HA 0.537 4.608 4.120 -0.081 0.000 0.262 76 V C 0.992 177.132 176.094 0.076 0.000 1.061 76 V CA 0.947 63.302 62.300 0.093 0.000 0.872 76 V CB -0.406 31.460 31.823 0.071 0.000 1.077 76 V HN 1.564 nan 8.190 nan 0.000 0.480 77 K N 3.522 123.975 120.400 0.087 0.000 3.130 77 K HA -0.155 4.117 4.320 -0.081 0.000 0.282 77 K C 1.871 178.504 176.600 0.055 0.000 1.145 77 K CA 2.153 58.481 56.287 0.070 0.000 0.831 77 K CB -2.405 30.129 32.500 0.057 0.000 1.226 77 K HN 2.602 nan 8.250 nan 0.000 0.478 78 G N -2.352 106.481 108.800 0.056 0.000 2.799 78 G HA2 -0.059 3.852 3.960 -0.081 0.000 0.200 78 G HA3 -0.059 3.852 3.960 -0.081 0.000 0.200 78 G C 0.471 175.399 174.900 0.045 0.000 1.206 78 G CA 0.533 45.661 45.100 0.046 0.000 0.827 78 G HN 1.292 nan 8.290 nan 0.000 0.511 79 Q N 1.310 121.137 119.800 0.045 0.000 2.526 79 Q HA 0.516 4.808 4.340 -0.081 0.000 0.207 79 Q C 0.224 176.256 176.000 0.053 0.000 1.078 79 Q CA 0.885 56.714 55.803 0.043 0.000 1.041 79 Q CB 0.128 28.889 28.738 0.038 0.000 1.228 79 Q HN 0.872 nan 8.270 nan 0.000 0.603 80 D N 0.136 120.567 120.400 0.052 0.000 2.481 80 D HA 0.575 5.166 4.640 -0.081 0.000 0.246 80 D C -0.612 175.725 176.300 0.062 0.000 1.109 80 D CA -0.444 53.593 54.000 0.062 0.000 0.845 80 D CB 0.625 41.460 40.800 0.059 0.000 1.160 80 D HN 0.354 nan 8.370 nan 0.000 0.534 81 M N 0.599 120.243 119.600 0.074 0.000 2.762 81 M HA 0.578 5.010 4.480 -0.081 0.000 0.306 81 M C -1.053 175.303 176.300 0.093 0.000 1.223 81 M CA -0.926 54.417 55.300 0.071 0.000 0.896 81 M CB 2.141 34.778 32.600 0.062 0.000 1.684 81 M HN 0.339 nan 8.290 nan 0.000 0.491 82 L N 0.785 122.062 121.223 0.090 0.000 2.264 82 L HA 0.310 4.601 4.340 -0.081 0.000 0.289 82 L C 0.210 177.161 176.870 0.134 0.000 1.044 82 L CA 0.328 55.238 54.840 0.117 0.000 0.807 82 L CB 1.277 43.397 42.059 0.101 0.000 1.192 82 L HN 0.636 nan 8.230 nan 0.000 0.425 83 S N 1.538 117.347 115.700 0.182 0.000 2.576 83 S HA 0.007 4.429 4.470 -0.081 0.000 0.276 83 S C 0.867 175.580 174.600 0.189 0.000 1.339 83 S CA -0.289 58.018 58.200 0.178 0.000 1.039 83 S CB 0.471 63.793 63.200 0.203 0.000 0.902 83 S HN 0.724 nan 8.310 nan 0.000 0.516 84 D N 2.159 122.655 120.400 0.160 0.000 2.349 84 D HA 0.243 4.835 4.640 -0.081 0.000 0.224 84 D C 0.205 176.637 176.300 0.220 0.000 1.029 84 D CA 0.270 54.385 54.000 0.191 0.000 0.879 84 D CB -0.048 40.844 40.800 0.155 0.000 0.906 84 D HN 0.582 nan 8.370 nan 0.000 0.528 85 A N 0.163 123.105 122.820 0.205 0.000 2.260 85 A HA 0.754 5.025 4.320 -0.081 0.000 0.314 85 A C -0.236 177.556 177.584 0.346 0.000 1.257 85 A CA -0.394 51.762 52.037 0.199 0.000 0.871 85 A CB 1.025 20.065 19.000 0.067 0.000 1.166 85 A HN 0.237 nan 8.150 nan 0.000 0.522 86 A N 1.966 125.007 122.820 0.368 0.000 2.384 86 A HA 0.756 5.027 4.320 -0.081 0.000 0.312 86 A C -1.090 176.751 177.584 0.429 0.000 1.113 86 A CA -0.542 51.761 52.037 0.443 0.000 0.779 86 A CB 1.150 20.356 19.000 0.344 0.000 1.307 86 A HN 1.242 nan 8.150 nan 0.000 0.436 87 L N 1.691 123.164 121.223 0.416 0.000 2.280 87 L HA 0.615 4.906 4.340 -0.081 0.000 0.287 87 L C -0.184 176.852 176.870 0.277 0.000 1.023 87 L CA -0.191 54.847 54.840 0.330 0.000 0.819 87 L CB 1.058 43.291 42.059 0.290 0.000 1.212 87 L HN 0.771 nan 8.230 nan 0.000 0.420 88 M N 6.237 125.969 119.600 0.221 0.000 2.061 88 M HA 0.505 4.936 4.480 -0.081 0.000 0.346 88 M C -1.585 174.821 176.300 0.177 0.000 1.112 88 M CA -0.562 54.837 55.300 0.165 0.000 1.021 88 M CB 0.901 33.533 32.600 0.053 0.000 1.530 88 M HN 0.365 nan 8.290 nan 0.000 0.437 89 V N 7.013 127.064 119.914 0.229 0.000 2.347 89 V HA 0.346 4.417 4.120 -0.081 0.000 0.280 89 V C 0.027 176.233 176.094 0.186 0.000 1.021 89 V CA -0.754 61.669 62.300 0.205 0.000 0.847 89 V CB 1.037 33.017 31.823 0.262 0.000 0.990 89 V HN 0.821 nan 8.190 nan 0.000 0.444 90 L N 4.643 125.965 121.223 0.164 0.000 2.367 90 L HA 0.341 4.632 4.340 -0.081 0.000 0.275 90 L C 1.628 178.592 176.870 0.157 0.000 1.129 90 L CA -0.590 54.327 54.840 0.127 0.000 0.839 90 L CB 0.284 42.423 42.059 0.134 0.000 1.133 90 L HN 0.679 nan 8.230 nan 0.000 0.453 91 H N 2.328 121.500 119.070 0.171 0.000 2.390 91 H HA -0.082 4.426 4.556 -0.081 0.000 0.298 91 H C 1.127 176.520 175.328 0.107 0.000 1.106 91 H CA 1.468 57.591 56.048 0.125 0.000 1.297 91 H CB -0.063 29.753 29.762 0.090 0.000 1.375 91 H HN 0.707 nan 8.280 nan 0.000 0.509 92 R N -0.233 120.399 120.500 0.220 0.000 2.668 92 R HA 0.635 4.926 4.340 -0.081 0.000 0.272 92 R C -0.031 176.346 176.300 0.127 0.000 1.019 92 R CA -0.269 55.923 56.100 0.153 0.000 0.894 92 R CB 1.195 31.573 30.300 0.130 0.000 1.228 92 R HN 0.586 nan 8.270 nan 0.000 0.460 93 G N 0.665 109.532 108.800 0.111 0.000 2.321 93 G HA2 0.292 4.203 3.960 -0.081 0.000 0.298 93 G HA3 0.292 4.203 3.960 -0.081 0.000 0.298 93 G C -1.732 173.225 174.900 0.095 0.000 1.385 93 G CA -0.941 44.220 45.100 0.102 0.000 0.856 93 G HN 0.713 nan 8.290 nan 0.000 0.584 94 N N 1.016 119.769 118.700 0.088 0.000 2.458 94 N HA 0.507 5.198 4.740 -0.081 0.000 0.258 94 N C 0.803 176.362 175.510 0.083 0.000 1.219 94 N CA 0.676 53.772 53.050 0.076 0.000 0.902 94 N CB 1.113 39.641 38.487 0.068 0.000 1.076 94 N HN 1.030 nan 8.380 nan 0.000 0.455 95 K N 0.505 120.942 120.400 0.062 0.000 2.138 95 K HA 0.540 4.812 4.320 -0.081 0.000 0.251 95 K C 0.420 177.031 176.600 0.019 0.000 1.015 95 K CA -0.557 55.755 56.287 0.042 0.000 0.917 95 K CB 0.247 32.777 32.500 0.051 0.000 1.021 95 K HN 0.514 nan 8.250 nan 0.000 0.485 96 V N -3.490 116.408 119.914 -0.027 0.000 3.103 96 V HA 0.929 5.000 4.120 -0.081 0.000 0.318 96 V C 0.510 176.604 176.094 -0.000 0.000 1.114 96 V CA -0.806 61.471 62.300 -0.039 0.000 1.020 96 V CB 1.257 32.989 31.823 -0.152 0.000 1.085 96 V HN 1.306 nan 8.190 nan 0.000 0.446 97 R N 0.992 121.501 120.500 0.014 0.000 2.421 97 R HA 0.210 4.502 4.340 -0.081 0.000 0.305 97 R C 0.113 176.457 176.300 0.073 0.000 1.039 97 R CA 0.375 56.502 56.100 0.045 0.000 1.003 97 R CB -0.682 29.646 30.300 0.047 0.000 0.959 97 R HN 1.027 nan 8.270 nan 0.000 0.427 98 D N 3.090 123.547 120.400 0.095 0.000 2.363 98 D HA -0.009 4.583 4.640 -0.081 0.000 0.263 98 D C 0.754 177.144 176.300 0.151 0.000 1.258 98 D CA 0.125 54.205 54.000 0.134 0.000 0.907 98 D CB 0.385 41.244 40.800 0.097 0.000 1.107 98 D HN 0.649 nan 8.370 nan 0.000 0.495 99 I N 0.920 121.613 120.570 0.206 0.000 3.947 99 I HA 0.099 4.220 4.170 -0.081 0.000 0.327 99 I C 1.457 177.804 176.117 0.384 0.000 1.519 99 I CA -0.482 61.012 61.300 0.322 0.000 1.122 99 I CB 0.117 38.319 38.000 0.337 0.000 1.146 99 I HN 0.154 nan 8.210 nan 0.000 0.442 100 T N 0.271 114.951 114.554 0.209 0.000 2.759 100 T HA -0.219 4.082 4.350 -0.081 0.000 0.269 100 T C 1.738 176.542 174.700 0.174 0.000 1.042 100 T CA 1.918 64.079 62.100 0.101 0.000 1.140 100 T CB -0.561 68.273 68.868 -0.056 0.000 0.864 100 T HN 0.684 nan 8.240 nan 0.000 0.455 101 K N 0.787 121.203 120.400 0.027 0.000 2.442 101 K HA -0.140 4.132 4.320 -0.081 0.000 0.198 101 K C 1.493 178.043 176.600 -0.083 0.000 1.044 101 K CA 1.282 57.519 56.287 -0.083 0.000 0.948 101 K CB -0.460 31.908 32.500 -0.220 0.000 0.762 101 K HN 0.450 nan 8.250 nan 0.000 0.472 102 H N -0.436 118.789 119.070 0.258 0.000 2.524 102 H HA 0.187 4.730 4.556 -0.022 0.000 0.280 102 H C -0.337 175.100 175.328 0.182 0.000 1.018 102 H CA -0.009 56.149 56.048 0.182 0.000 1.165 102 H CB -0.153 29.664 29.762 0.092 0.000 1.411 102 H HN 0.089 nan 8.280 nan 0.000 0.569 103 F N 0.144 120.195 119.950 0.168 0.000 2.525 103 F HA 0.483 4.964 4.527 -0.077 0.000 0.346 103 F C 0.940 176.803 175.800 0.106 0.000 1.072 103 F CA -0.752 57.356 58.000 0.181 0.000 1.033 103 F CB 1.019 40.084 39.000 0.108 0.000 1.324 103 F HN -0.198 nan 8.300 nan 0.000 0.491 104 R N -0.168 120.498 120.500 0.277 0.000 2.885 104 R HA 0.307 4.598 4.340 -0.081 0.000 0.260 104 R C -0.688 175.648 176.300 0.060 0.000 1.107 104 R CA -0.576 55.551 56.100 0.046 0.000 0.978 104 R CB 0.913 31.093 30.300 -0.200 0.000 1.227 104 R HN 0.496 nan 8.270 nan 0.000 0.473 105 D N 0.121 120.511 120.400 -0.017 0.000 2.449 105 D HA 0.077 4.668 4.640 -0.081 0.000 0.210 105 D C 0.069 176.341 176.300 -0.046 0.000 1.094 105 D CA 0.722 54.715 54.000 -0.010 0.000 0.846 105 D CB 1.012 41.801 40.800 -0.018 0.000 1.003 105 D HN 0.590 nan 8.370 nan 0.000 0.504 106 T N -2.433 112.068 114.554 -0.089 0.000 2.864 106 T HA 0.686 4.988 4.350 -0.081 0.000 0.299 106 T C -0.316 174.294 174.700 -0.151 0.000 1.166 106 T CA -0.961 61.064 62.100 -0.126 0.000 1.007 106 T CB 2.296 71.091 68.868 -0.122 0.000 1.219 106 T HN -0.046 nan 8.240 nan 0.000 0.506 107 A N 1.294 124.013 122.820 -0.170 0.000 2.546 107 A HA 0.467 4.738 4.320 -0.081 0.000 0.243 107 A C 1.194 178.695 177.584 -0.138 0.000 1.063 107 A CA -0.356 51.600 52.037 -0.134 0.000 0.757 107 A CB -0.007 18.915 19.000 -0.131 0.000 0.991 107 A HN 0.825 nan 8.150 nan 0.000 0.503 108 R N 1.107 121.525 120.500 -0.137 0.000 2.383 108 R HA 0.076 4.367 4.340 -0.081 0.000 0.205 108 R C -0.307 175.970 176.300 -0.037 0.000 0.875 108 R CA 0.332 56.318 56.100 -0.190 0.000 1.039 108 R CB -0.426 29.538 30.300 -0.561 0.000 1.267 108 R HN 0.856 nan 8.270 nan 0.000 0.635 109 M N 1.837 121.477 119.600 0.068 0.000 2.228 109 M HA 0.275 4.706 4.480 -0.081 0.000 0.351 109 M C 0.128 176.476 176.300 0.080 0.000 1.233 109 M CA 0.208 55.561 55.300 0.088 0.000 1.129 109 M CB 0.346 32.977 32.600 0.053 0.000 1.604 109 M HN -0.259 nan 8.290 nan 0.000 0.457 110 K N 2.247 122.700 120.400 0.087 0.000 2.174 110 K HA 0.234 4.505 4.320 -0.081 0.000 0.275 110 K C -0.316 176.359 176.600 0.125 0.000 1.015 110 K CA -0.599 55.741 56.287 0.090 0.000 0.933 110 K CB 0.807 33.344 32.500 0.061 0.000 1.025 110 K HN 0.811 nan 8.250 nan 0.000 0.463 111 K N 2.258 122.735 120.400 0.129 0.000 2.484 111 K HA -0.021 4.250 4.320 -0.081 0.000 0.280 111 K C 0.476 177.136 176.600 0.100 0.000 1.013 111 K CA 1.341 57.709 56.287 0.136 0.000 1.029 111 K CB 0.038 32.604 32.500 0.110 0.000 0.902 111 K HN 0.862 nan 8.250 nan 0.000 0.481 112 G N 2.280 111.141 108.800 0.101 0.000 2.195 112 G HA2 -0.268 3.643 3.960 -0.081 0.000 0.224 112 G HA3 -0.268 3.643 3.960 -0.081 0.000 0.224 112 G C 0.140 175.082 174.900 0.070 0.000 0.990 112 G CA 0.259 45.402 45.100 0.072 0.000 0.639 112 G HN 0.889 nan 8.290 nan 0.000 0.514 113 T N -0.544 114.064 114.554 0.091 0.000 2.874 113 T HA 0.634 4.935 4.350 -0.081 0.000 0.281 113 T C -2.618 172.124 174.700 0.069 0.000 0.994 113 T CA -1.523 60.622 62.100 0.074 0.000 1.015 113 T CB 2.076 70.991 68.868 0.079 0.000 1.028 113 T HN 0.054 nan 8.240 nan 0.000 0.523 114 P HA 0.414 nan 4.420 nan 0.000 0.271 114 P C -1.075 176.211 177.300 -0.023 0.000 1.216 114 P CA -0.449 62.653 63.100 0.003 0.000 0.771 114 P CB 0.680 32.370 31.700 -0.017 0.000 0.864 115 V N 4.377 124.257 119.914 -0.057 0.000 2.680 115 V HA 0.444 4.516 4.120 -0.081 0.000 0.309 115 V C -0.183 175.767 176.094 -0.241 0.000 1.052 115 V CA -0.644 61.568 62.300 -0.147 0.000 0.908 115 V CB 2.520 34.234 31.823 -0.180 0.000 1.001 115 V HN 0.185 nan 8.190 nan 0.000 0.431 116 V N 2.615 122.326 119.914 -0.338 0.000 2.531 116 V HA 0.761 4.833 4.120 -0.081 0.000 0.301 116 V C 0.423 176.128 176.094 -0.649 0.000 1.034 116 V CA -0.419 61.626 62.300 -0.425 0.000 0.865 116 V CB 1.933 33.571 31.823 -0.308 0.000 0.995 116 V HN 0.983 nan 8.190 nan 0.000 0.424 117 G N 2.952 111.069 108.800 -1.138 0.000 2.372 117 G HA2 0.582 4.493 3.960 -0.081 0.000 0.323 117 G HA3 0.582 4.493 3.960 -0.081 0.000 0.323 117 G C -0.965 173.375 174.900 -0.934 0.000 1.152 117 G CA -0.443 43.752 45.100 -1.508 0.000 0.906 117 G HN 0.543 nan 8.290 nan 0.000 0.460 118 V N 3.315 122.942 119.914 -0.478 0.000 2.311 118 V HA 0.358 4.429 4.120 -0.081 0.000 0.275 118 V C -0.102 175.895 176.094 -0.162 0.000 1.022 118 V CA -0.545 61.590 62.300 -0.275 0.000 0.830 118 V CB 1.057 32.762 31.823 -0.197 0.000 1.012 118 V HN 0.496 nan 8.190 nan 0.000 0.452 119 V N 4.262 124.083 119.914 -0.155 0.000 2.628 119 V HA 0.602 4.673 4.120 -0.081 0.000 0.306 119 V C -0.213 175.821 176.094 -0.099 0.000 1.045 119 V CA -0.608 61.614 62.300 -0.130 0.000 0.905 119 V CB 2.212 33.855 31.823 -0.300 0.000 0.997 119 V HN 0.848 nan 8.190 nan 0.000 0.436 120 N N 3.446 122.113 118.700 -0.056 0.000 2.685 120 N HA 0.282 4.973 4.740 -0.081 0.000 0.252 120 N C -1.283 174.215 175.510 -0.020 0.000 1.261 120 N CA -0.398 52.630 53.050 -0.037 0.000 0.768 120 N CB 0.954 39.426 38.487 -0.024 0.000 1.304 120 N HN 0.929 nan 8.380 nan 0.000 0.536 121 N N -0.111 118.580 118.700 -0.015 0.000 2.405 121 N HA 0.543 5.234 4.740 -0.081 0.000 0.285 121 N C 0.630 176.140 175.510 -0.000 0.000 1.262 121 N CA -0.587 52.462 53.050 -0.003 0.000 0.773 121 N CB 0.766 39.266 38.487 0.020 0.000 1.490 121 N HN 0.017 nan 8.380 nan 0.000 0.486 122 A N -0.476 122.341 122.820 -0.005 0.000 2.186 122 A HA -0.162 4.110 4.320 -0.081 0.000 0.219 122 A C 1.320 178.908 177.584 0.006 0.000 1.159 122 A CA 1.868 53.903 52.037 -0.004 0.000 0.680 122 A CB -0.936 18.057 19.000 -0.012 0.000 0.787 122 A HN 0.840 nan 8.150 nan 0.000 0.467 123 D N -1.403 119.008 120.400 0.019 0.000 2.301 123 D HA -0.005 4.586 4.640 -0.081 0.000 0.206 123 D C 1.494 177.815 176.300 0.035 0.000 0.979 123 D CA 1.455 55.471 54.000 0.027 0.000 0.874 123 D CB 0.372 41.196 40.800 0.039 0.000 0.968 123 D HN 0.364 nan 8.370 nan 0.000 0.510 124 V N -4.291 115.647 119.914 0.039 0.000 3.485 124 V HA 0.594 4.665 4.120 -0.081 0.000 0.280 124 V C 1.100 177.200 176.094 0.011 0.000 1.495 124 V CA 0.321 62.642 62.300 0.036 0.000 1.018 124 V CB 0.024 31.887 31.823 0.067 0.000 0.818 124 V HN 0.212 nan 8.190 nan 0.000 0.436 125 G N 0.924 109.725 108.800 0.002 0.000 2.642 125 G HA2 0.180 4.091 3.960 -0.081 0.000 0.231 125 G HA3 0.180 4.091 3.960 -0.081 0.000 0.231 125 G C 0.133 175.019 174.900 -0.023 0.000 1.338 125 G CA 0.414 45.509 45.100 -0.009 0.000 0.883 125 G HN 1.643 nan 8.290 nan 0.000 0.570 126 R N -0.850 119.634 120.500 -0.027 0.000 2.421 126 R HA 0.673 4.965 4.340 -0.081 0.000 0.305 126 R C 0.252 176.522 176.300 -0.049 0.000 1.039 126 R CA 0.980 57.055 56.100 -0.041 0.000 1.003 126 R CB 0.301 30.580 30.300 -0.035 0.000 0.959 126 R HN 2.037 nan 8.270 nan 0.000 0.427 127 L N 2.427 123.604 121.223 -0.077 0.000 2.445 127 L HA 0.777 5.069 4.340 -0.081 0.000 0.262 127 L C -1.345 175.466 176.870 -0.099 0.000 0.974 127 L CA -0.969 53.823 54.840 -0.079 0.000 0.822 127 L CB 2.234 44.235 42.059 -0.097 0.000 1.339 127 L HN 0.577 nan 8.230 nan 0.000 0.409 128 I N 4.899 125.427 120.570 -0.069 0.000 2.418 128 I HA 0.385 4.506 4.170 -0.081 0.000 0.287 128 I C -0.561 175.540 176.117 -0.028 0.000 1.008 128 I CA -0.369 60.859 61.300 -0.120 0.000 1.104 128 I CB 1.288 39.208 38.000 -0.132 0.000 1.264 128 I HN 0.520 nan 8.210 nan 0.000 0.438 129 F N 3.444 123.308 119.950 -0.143 0.000 2.492 129 F HA 0.833 5.319 4.527 -0.068 0.000 0.327 129 F C 0.306 176.057 175.800 -0.082 0.000 1.079 129 F CA -0.897 57.055 58.000 -0.080 0.000 0.967 129 F CB 1.372 40.359 39.000 -0.022 0.000 1.169 129 F HN 0.446 nan 8.300 nan 0.000 0.472 130 S N 1.112 116.884 115.700 0.121 0.000 2.651 130 S HA 0.985 5.406 4.470 -0.081 0.000 0.291 130 S C -0.327 174.341 174.600 0.114 0.000 1.141 130 S CA -0.187 58.023 58.200 0.017 0.000 1.027 130 S CB 1.401 64.607 63.200 0.011 0.000 1.043 130 S HN 1.441 nan 8.310 nan 0.000 0.530 131 G N -0.316 108.503 108.800 0.031 0.000 2.649 131 G HA2 0.547 4.458 3.960 -0.081 0.000 0.290 131 G HA3 0.547 4.458 3.960 -0.081 0.000 0.290 131 G C -2.057 172.873 174.900 0.050 0.000 1.426 131 G CA -0.756 44.395 45.100 0.084 0.000 0.794 131 G HN 0.796 nan 8.290 nan 0.000 0.483 132 E N -0.227 120.025 120.200 0.088 0.000 2.199 132 E HA 0.589 4.891 4.350 -0.081 0.000 0.265 132 E C 0.216 176.881 176.600 0.108 0.000 0.882 132 E CA -0.789 55.657 56.400 0.078 0.000 0.759 132 E CB 1.731 31.463 29.700 0.055 0.000 1.148 132 E HN 0.778 nan 8.360 nan 0.000 0.412 133 A N 4.579 127.494 122.820 0.158 0.000 2.511 133 A HA 0.253 4.524 4.320 -0.081 0.000 0.242 133 A C -0.145 177.529 177.584 0.151 0.000 1.069 133 A CA 0.245 52.435 52.037 0.256 0.000 0.763 133 A CB 0.230 19.481 19.000 0.418 0.000 1.001 133 A HN 0.759 nan 8.150 nan 0.000 0.498 134 L N 0.910 122.183 121.223 0.084 0.000 2.679 134 L HA 0.517 4.809 4.340 -0.081 0.000 0.217 134 L C 0.960 177.935 176.870 0.175 0.000 1.659 134 L CA 0.173 55.041 54.840 0.048 0.000 2.908 134 L CB 0.239 42.240 42.059 -0.097 0.000 2.698 134 L HN 0.847 nan 8.230 nan 0.000 0.828 135 T N -3.327 111.311 114.554 0.140 0.000 2.883 135 T HA 0.390 4.691 4.350 -0.081 0.000 0.296 135 T C -0.956 173.943 174.700 0.331 0.000 1.117 135 T CA -0.500 61.758 62.100 0.263 0.000 1.006 135 T CB 1.493 70.466 68.868 0.175 0.000 1.191 135 T HN 0.199 nan 8.240 nan 0.000 0.508 136 Y N 1.637 122.105 120.300 0.280 0.000 2.550 136 Y HA 0.474 4.974 4.550 -0.082 0.000 0.343 136 Y C -0.135 175.868 175.900 0.172 0.000 1.245 136 Y CA 0.001 58.259 58.100 0.264 0.000 1.462 136 Y CB 0.581 39.154 38.460 0.188 0.000 1.340 136 Y HN 0.513 nan 8.280 nan 0.000 0.604 137 K N 4.820 124.828 120.400 -0.653 0.000 2.397 137 K HA 0.168 4.440 4.320 -0.081 0.000 0.253 137 K C -0.341 175.814 176.600 -0.740 0.000 0.932 137 K CA -0.595 55.417 56.287 -0.458 0.000 0.795 137 K CB 1.846 34.243 32.500 -0.172 0.000 1.159 137 K HN 0.702 nan 8.250 nan 0.000 0.424 138 D N 1.136 121.315 120.400 -0.368 0.000 2.103 138 D HA 0.051 4.642 4.640 -0.081 0.000 0.199 138 D C 0.305 176.533 176.300 -0.120 0.000 0.978 138 D CA 1.083 54.981 54.000 -0.170 0.000 0.829 138 D CB 0.480 41.285 40.800 0.009 0.000 0.981 138 D HN 0.384 nan 8.370 nan 0.000 0.464 139 I N -0.114 120.392 120.570 -0.106 0.000 2.722 139 I HA 0.259 4.380 4.170 -0.081 0.000 0.295 139 I C -1.739 174.313 176.117 -0.109 0.000 1.161 139 I CA -0.779 60.470 61.300 -0.084 0.000 1.032 139 I CB 2.480 40.453 38.000 -0.045 0.000 1.244 139 I HN -0.390 nan 8.210 nan 0.000 0.421 140 V N 6.954 126.785 119.914 -0.139 0.000 2.525 140 V HA 0.352 4.424 4.120 -0.081 0.000 0.299 140 V C -0.324 175.654 176.094 -0.194 0.000 1.034 140 V CA -0.701 61.478 62.300 -0.203 0.000 0.863 140 V CB 1.791 33.407 31.823 -0.347 0.000 0.999 140 V HN 0.380 nan 8.190 nan 0.000 0.423 141 V N 6.360 126.176 119.914 -0.163 0.000 2.530 141 V HA 0.373 4.445 4.120 -0.081 0.000 0.282 141 V C 0.346 176.335 176.094 -0.175 0.000 1.048 141 V CA -0.148 62.070 62.300 -0.136 0.000 0.997 141 V CB 1.281 33.047 31.823 -0.094 0.000 0.987 141 V HN 0.621 nan 8.190 nan 0.000 0.477 142 L N 4.151 125.275 121.223 -0.164 0.000 2.448 142 L HA 0.373 4.664 4.340 -0.081 0.000 0.258 142 L C 1.657 178.451 176.870 -0.126 0.000 1.104 142 L CA -0.511 54.223 54.840 -0.177 0.000 0.800 142 L CB 0.511 42.459 42.059 -0.185 0.000 1.241 142 L HN 0.691 nan 8.230 nan 0.000 0.472 143 M N 1.031 120.560 119.600 -0.118 0.000 2.108 143 M HA -0.192 4.240 4.480 -0.081 0.000 0.261 143 M C 1.387 177.647 176.300 -0.066 0.000 1.066 143 M CA 2.164 57.414 55.300 -0.084 0.000 1.107 143 M CB -0.215 32.339 32.600 -0.076 0.000 1.356 143 M HN 0.813 nan 8.290 nan 0.000 0.406 144 D N -1.199 119.161 120.400 -0.067 0.000 2.336 144 D HA 0.086 4.677 4.640 -0.081 0.000 0.229 144 D C 1.306 177.579 176.300 -0.045 0.000 1.061 144 D CA 0.995 54.966 54.000 -0.048 0.000 0.875 144 D CB -0.360 40.415 40.800 -0.042 0.000 0.904 144 D HN 0.670 nan 8.370 nan 0.000 0.525 145 G N 0.161 108.928 108.800 -0.056 0.000 2.175 145 G HA2 -0.258 3.654 3.960 -0.081 0.000 0.244 145 G HA3 -0.258 3.654 3.960 -0.081 0.000 0.244 145 G C -0.022 174.849 174.900 -0.050 0.000 0.982 145 G CA 0.169 45.239 45.100 -0.049 0.000 0.641 145 G HN 0.517 nan 8.290 nan 0.000 0.527 146 D N 0.476 120.840 120.400 -0.059 0.000 2.358 146 D HA 0.577 5.168 4.640 -0.081 0.000 0.244 146 D C 0.191 176.448 176.300 -0.072 0.000 1.163 146 D CA 0.648 54.615 54.000 -0.054 0.000 0.945 146 D CB 0.986 41.754 40.800 -0.054 0.000 1.152 146 D HN 0.054 nan 8.370 nan 0.000 0.451 147 T N 1.902 116.423 114.554 -0.055 0.000 2.856 147 T HA 0.522 4.823 4.350 -0.081 0.000 0.283 147 T C -0.143 174.524 174.700 -0.055 0.000 1.008 147 T CA -0.571 61.492 62.100 -0.062 0.000 0.997 147 T CB 1.101 69.946 68.868 -0.038 0.000 0.992 147 T HN 0.241 nan 8.240 nan 0.000 0.454 148 M N 4.475 124.029 119.600 -0.076 0.000 2.327 148 M HA 0.415 4.846 4.480 -0.081 0.000 0.298 148 M C -2.627 173.648 176.300 -0.041 0.000 1.065 148 M CA -1.979 53.290 55.300 -0.053 0.000 0.916 148 M CB 3.022 35.569 32.600 -0.088 0.000 1.630 148 M HN 0.314 nan 8.290 nan 0.000 0.442 149 P HA 0.325 nan 4.420 nan 0.000 0.285 149 P C 0.092 177.417 177.300 0.042 0.000 1.280 149 P CA -0.071 63.041 63.100 0.020 0.000 0.862 149 P CB 1.225 32.961 31.700 0.059 0.000 1.153 150 G N 1.102 109.926 108.800 0.040 0.000 2.352 150 G HA2 -0.194 3.718 3.960 -0.081 0.000 0.283 150 G HA3 -0.194 3.718 3.960 -0.081 0.000 0.283 150 G C -0.259 174.707 174.900 0.112 0.000 0.946 150 G CA -0.022 45.159 45.100 0.135 0.000 1.317 150 G HN 0.423 nan 8.290 nan 0.000 0.478 151 L N -0.237 120.929 121.223 -0.096 0.000 2.332 151 L HA 0.839 5.130 4.340 -0.081 0.000 0.269 151 L C 0.063 177.038 176.870 0.176 0.000 1.016 151 L CA -1.247 53.633 54.840 0.067 0.000 0.809 151 L CB 1.687 43.772 42.059 0.042 0.000 1.280 151 L HN 0.240 nan 8.230 nan 0.000 0.447 152 F N 1.423 121.463 119.950 0.150 0.000 2.507 152 F HA 0.729 5.207 4.527 -0.082 0.000 0.328 152 F C -0.254 175.596 175.800 0.083 0.000 1.136 152 F CA -0.982 57.137 58.000 0.198 0.000 0.930 152 F CB 1.226 40.400 39.000 0.289 0.000 1.166 152 F HN 0.453 nan 8.300 nan 0.000 0.436 153 A N 5.504 127.980 122.820 -0.574 0.000 2.282 153 A HA 0.809 5.081 4.320 -0.081 0.000 0.319 153 A C -1.867 175.101 177.584 -1.028 0.000 1.121 153 A CA -0.348 51.121 52.037 -0.945 0.000 0.836 153 A CB 0.547 19.153 19.000 -0.656 0.000 1.146 153 A HN 0.984 nan 8.150 nan 0.000 0.494 154 Y N -2.328 117.566 120.300 -0.677 0.000 2.558 154 Y HA 0.543 5.049 4.550 -0.073 0.000 0.333 154 Y C -0.504 175.234 175.900 -0.269 0.000 1.125 154 Y CA -1.385 56.455 58.100 -0.433 0.000 1.039 154 Y CB 0.681 38.914 38.460 -0.379 0.000 1.331 154 Y HN 0.356 nan 8.280 nan 0.000 0.456 155 K N 1.285 121.679 120.400 -0.009 0.000 2.349 155 K HA 0.882 5.154 4.320 -0.081 0.000 0.288 155 K C -0.206 176.447 176.600 0.089 0.000 1.058 155 K CA 0.195 56.473 56.287 -0.015 0.000 0.953 155 K CB 0.338 32.834 32.500 -0.006 0.000 0.997 155 K HN 1.227 nan 8.250 nan 0.000 0.477 156 A N 1.003 123.866 122.820 0.072 0.000 2.567 156 A HA 0.717 4.988 4.320 -0.081 0.000 0.291 156 A C -1.368 176.234 177.584 0.031 0.000 1.048 156 A CA -0.459 51.653 52.037 0.126 0.000 0.661 156 A CB 1.116 20.312 19.000 0.326 0.000 1.288 156 A HN 0.985 nan 8.150 nan 0.000 0.424 157 A N 1.421 124.245 122.820 0.007 0.000 2.366 157 A HA 0.668 4.940 4.320 -0.081 0.000 0.322 157 A C 0.381 177.846 177.584 -0.198 0.000 1.397 157 A CA 0.423 52.417 52.037 -0.071 0.000 0.984 157 A CB -0.782 18.194 19.000 -0.040 0.000 1.149 157 A HN 1.829 nan 8.150 nan 0.000 0.540 158 T N 0.533 114.912 114.554 -0.292 0.000 2.940 158 T HA 0.824 5.125 4.350 -0.081 0.000 0.288 158 T C -0.034 174.261 174.700 -0.675 0.000 1.033 158 T CA -0.858 60.876 62.100 -0.610 0.000 1.033 158 T CB 1.586 70.185 68.868 -0.449 0.000 1.079 158 T HN 0.685 nan 8.240 nan 0.000 0.496 159 R N -0.026 119.714 120.500 -1.265 0.000 2.905 159 R HA 0.759 5.051 4.340 -0.081 0.000 0.260 159 R C -0.571 175.372 176.300 -0.594 0.000 1.086 159 R CA -1.307 54.319 56.100 -0.790 0.000 0.978 159 R CB 1.528 31.403 30.300 -0.708 0.000 1.215 159 R HN 0.850 nan 8.270 nan 0.000 0.480 160 A N 0.308 122.966 122.820 -0.271 0.000 2.488 160 A HA 0.452 4.724 4.320 -0.081 0.000 0.249 160 A C 1.063 178.628 177.584 -0.032 0.000 1.083 160 A CA 1.014 52.992 52.037 -0.098 0.000 0.768 160 A CB -0.422 18.547 19.000 -0.052 0.000 1.017 160 A HN 0.937 nan 8.150 nan 0.000 0.496 161 G N 0.554 109.403 108.800 0.082 0.000 2.253 161 G HA2 -0.225 3.687 3.960 -0.081 0.000 0.209 161 G HA3 -0.225 3.687 3.960 -0.081 0.000 0.209 161 G C 0.635 175.715 174.900 0.300 0.000 0.997 161 G CA 0.519 45.712 45.100 0.155 0.000 0.640 161 G HN 0.631 nan 8.290 nan 0.000 0.496 162 Y N 1.402 121.726 120.300 0.040 0.000 2.516 162 Y HA 0.563 5.068 4.550 -0.076 0.000 0.291 162 Y C 2.290 178.333 175.900 0.238 0.000 1.131 162 Y CA 0.058 58.177 58.100 0.033 0.000 1.281 162 Y CB -0.533 37.745 38.460 -0.303 0.000 1.013 162 Y HN 0.541 nan 8.280 nan 0.000 0.554 163 A N -0.019 123.098 122.820 0.495 0.000 2.546 163 A HA 0.398 4.670 4.320 -0.081 0.000 0.243 163 A C 1.623 179.356 177.584 0.248 0.000 1.063 163 A CA 1.091 53.379 52.037 0.419 0.000 0.757 163 A CB -0.721 18.477 19.000 0.330 0.000 0.991 163 A HN 0.835 nan 8.150 nan 0.000 0.503 164 G N 1.603 110.548 108.800 0.241 0.000 2.238 164 G HA2 0.015 3.927 3.960 -0.081 0.000 0.217 164 G HA3 0.015 3.927 3.960 -0.081 0.000 0.217 164 G C 0.865 175.861 174.900 0.160 0.000 0.996 164 G CA 0.244 45.439 45.100 0.158 0.000 0.632 164 G HN 1.965 nan 8.290 nan 0.000 0.503 165 G N 0.717 109.637 108.800 0.201 0.000 2.442 165 G HA2 0.648 4.559 3.960 -0.081 0.000 0.249 165 G HA3 0.648 4.559 3.960 -0.081 0.000 0.249 165 G C 0.515 175.487 174.900 0.119 0.000 1.263 165 G CA 0.890 46.070 45.100 0.134 0.000 0.846 165 G HN 1.543 nan 8.290 nan 0.000 0.555 166 A N 1.567 124.400 122.820 0.022 0.000 2.440 166 A HA 0.514 4.786 4.320 -0.081 0.000 0.251 166 A C 0.119 177.630 177.584 -0.122 0.000 1.089 166 A CA -0.240 51.779 52.037 -0.029 0.000 0.779 166 A CB 0.665 19.624 19.000 -0.069 0.000 1.022 166 A HN 0.794 nan 8.150 nan 0.000 0.492 167 V N 4.365 124.207 119.914 -0.119 0.000 2.398 167 V HA 0.382 4.454 4.120 -0.081 0.000 0.286 167 V C -0.032 175.871 176.094 -0.318 0.000 1.026 167 V CA -0.243 61.928 62.300 -0.216 0.000 0.868 167 V CB 1.021 32.798 31.823 -0.077 0.000 0.982 167 V HN 0.734 nan 8.190 nan 0.000 0.443 168 L N 4.208 125.203 121.223 -0.380 0.000 2.331 168 L HA 0.976 5.268 4.340 -0.081 0.000 0.275 168 L C 0.160 176.756 176.870 -0.457 0.000 1.022 168 L CA -0.462 54.109 54.840 -0.448 0.000 0.812 168 L CB 1.767 43.612 42.059 -0.357 0.000 1.257 168 L HN 0.736 nan 8.230 nan 0.000 0.435 169 A N 1.925 124.347 122.820 -0.665 0.000 2.532 169 A HA 0.728 4.999 4.320 -0.081 0.000 0.290 169 A C -1.270 176.143 177.584 -0.286 0.000 1.143 169 A CA -0.794 50.948 52.037 -0.493 0.000 0.728 169 A CB 1.792 20.423 19.000 -0.614 0.000 1.317 169 A HN 0.503 nan 8.150 nan 0.000 0.414 170 K N 1.051 121.442 120.400 -0.014 0.000 2.258 170 K HA 0.479 4.750 4.320 -0.081 0.000 0.284 170 K C -0.463 176.320 176.600 0.305 0.000 1.051 170 K CA 0.467 56.829 56.287 0.125 0.000 0.923 170 K CB 0.744 33.281 32.500 0.062 0.000 1.046 170 K HN 0.853 nan 8.250 nan 0.000 0.474 171 D N 2.397 122.975 120.400 0.296 0.000 2.479 171 D HA 0.456 5.048 4.640 -0.081 0.000 0.247 171 D C 0.955 177.267 176.300 0.019 0.000 1.119 171 D CA -0.030 54.011 54.000 0.069 0.000 0.922 171 D CB 0.322 41.034 40.800 -0.147 0.000 1.014 171 D HN 0.586 nan 8.370 nan 0.000 0.510 172 G N 0.464 109.273 108.800 0.015 0.000 2.601 172 G HA2 -0.049 3.863 3.960 -0.081 0.000 0.306 172 G HA3 -0.049 3.863 3.960 -0.081 0.000 0.306 172 G C 1.674 176.585 174.900 0.020 0.000 1.172 172 G CA 1.662 46.765 45.100 0.005 0.000 0.966 172 G HN 1.768 nan 8.290 nan 0.000 0.542 173 A N 0.012 122.840 122.820 0.013 0.000 2.044 173 A HA 0.579 4.851 4.320 -0.081 0.000 0.213 173 A C 1.410 179.007 177.584 0.022 0.000 1.169 173 A CA 1.997 54.042 52.037 0.014 0.000 0.724 173 A CB -0.824 18.180 19.000 0.007 0.000 0.840 173 A HN 2.042 nan 8.150 nan 0.000 0.463 174 D N -0.792 119.627 120.400 0.032 0.000 2.329 174 D HA 0.522 5.113 4.640 -0.081 0.000 0.246 174 D C -0.046 176.311 176.300 0.095 0.000 1.111 174 D CA 0.360 54.389 54.000 0.049 0.000 0.941 174 D CB 0.477 41.307 40.800 0.050 0.000 1.169 174 D HN 0.191 nan 8.370 nan 0.000 0.441 175 T N -0.214 114.389 114.554 0.081 0.000 2.929 175 T HA 0.710 5.012 4.350 -0.081 0.000 0.284 175 T C -0.462 174.341 174.700 0.172 0.000 1.014 175 T CA -0.143 62.002 62.100 0.076 0.000 1.051 175 T CB 0.520 69.358 68.868 -0.051 0.000 1.028 175 T HN 0.585 nan 8.240 nan 0.000 0.485 176 F N -0.599 119.286 119.950 -0.108 0.000 2.711 176 F HA 0.755 5.229 4.527 -0.089 0.000 0.313 176 F C -1.755 173.914 175.800 -0.219 0.000 1.141 176 F CA -1.629 56.300 58.000 -0.117 0.000 0.941 176 F CB 0.876 39.828 39.000 -0.081 0.000 1.349 176 F HN 0.342 nan 8.300 nan 0.000 0.464 177 I N 2.578 122.918 120.570 -0.383 0.000 2.325 177 I HA 0.259 4.380 4.170 -0.081 0.000 0.291 177 I C 0.455 176.188 176.117 -0.641 0.000 1.019 177 I CA -0.735 60.145 61.300 -0.701 0.000 1.302 177 I CB 1.592 38.932 38.000 -1.100 0.000 1.401 177 I HN 0.656 nan 8.210 nan 0.000 0.485 178 V N 5.282 124.863 119.914 -0.554 0.000 2.300 178 V HA 0.261 4.332 4.120 -0.081 0.000 0.241 178 V C 1.124 177.203 176.094 -0.025 0.000 1.034 178 V CA 1.430 63.587 62.300 -0.237 0.000 1.021 178 V CB -0.666 31.043 31.823 -0.189 0.000 0.662 178 V HN 1.017 nan 8.190 nan 0.000 0.458 179 G N -0.503 108.290 108.800 -0.012 0.000 2.356 179 G HA2 0.409 4.320 3.960 -0.081 0.000 0.281 179 G HA3 0.409 4.320 3.960 -0.081 0.000 0.281 179 G C -0.760 174.222 174.900 0.136 0.000 1.246 179 G CA 0.110 45.291 45.100 0.134 0.000 0.889 179 G HN 0.314 nan 8.290 nan 0.000 0.486 180 T N -2.004 112.661 114.554 0.185 0.000 2.829 180 T HA 0.575 4.876 4.350 -0.081 0.000 0.282 180 T C -0.005 174.860 174.700 0.274 0.000 0.990 180 T CA -0.385 61.840 62.100 0.208 0.000 1.028 180 T CB 1.602 70.586 68.868 0.192 0.000 0.951 180 T HN 0.849 nan 8.240 nan 0.000 0.460 181 H N 1.549 120.770 119.070 0.252 0.000 2.972 181 H HA 0.292 4.799 4.556 -0.082 0.000 0.343 181 H C 0.623 176.114 175.328 0.271 0.000 1.054 181 H CA 0.768 57.016 56.048 0.335 0.000 1.412 181 H CB 0.611 30.629 29.762 0.427 0.000 1.385 181 H HN 0.629 nan 8.280 nan 0.000 0.600 182 S N 2.160 117.681 115.700 -0.297 0.000 2.882 182 S HA 0.475 4.896 4.470 -0.081 0.000 0.258 182 S C -0.426 174.027 174.600 -0.245 0.000 1.081 182 S CA 0.211 58.343 58.200 -0.113 0.000 0.886 182 S CB 0.728 63.918 63.200 -0.017 0.000 0.855 182 S HN 0.882 nan 8.310 nan 0.000 0.467 183 A N 0.156 122.732 122.820 -0.406 0.000 2.594 183 A HA 0.876 5.147 4.320 -0.081 0.000 0.291 183 A C -0.558 176.994 177.584 -0.053 0.000 1.105 183 A CA -0.247 51.659 52.037 -0.218 0.000 0.694 183 A CB 1.228 20.079 19.000 -0.248 0.000 1.291 183 A HN 0.540 nan 8.150 nan 0.000 0.410 184 G N -1.609 107.218 108.800 0.046 0.000 2.601 184 G HA2 0.862 4.773 3.960 -0.081 0.000 0.291 184 G HA3 0.862 4.773 3.960 -0.081 0.000 0.291 184 G C -0.458 174.470 174.900 0.047 0.000 1.456 184 G CA 0.211 45.385 45.100 0.123 0.000 0.804 184 G HN 2.387 nan 8.290 nan 0.000 0.499 185 G N -0.700 108.123 108.800 0.038 0.000 2.351 185 G HA2 0.467 4.378 3.960 -0.081 0.000 0.296 185 G HA3 0.467 4.378 3.960 -0.081 0.000 0.296 185 G C -0.170 174.730 174.900 0.001 0.000 1.685 185 G CA 0.463 45.563 45.100 -0.000 0.000 0.936 185 G HN 2.081 nan 8.290 nan 0.000 0.714 186 N N -0.611 118.076 118.700 -0.022 0.000 2.740 186 N HA 0.082 4.773 4.740 -0.081 0.000 0.248 186 N C 1.617 177.109 175.510 -0.031 0.000 1.062 186 N CA 3.158 56.195 53.050 -0.023 0.000 0.704 186 N CB -0.881 37.598 38.487 -0.013 0.000 0.968 186 N HN 2.644 nan 8.380 nan 0.000 0.547 187 G N -2.630 106.145 108.800 -0.041 0.000 2.176 187 G HA2 -0.175 3.737 3.960 -0.081 0.000 0.253 187 G HA3 -0.175 3.737 3.960 -0.081 0.000 0.253 187 G C 0.068 174.923 174.900 -0.076 0.000 0.979 187 G CA 0.538 45.610 45.100 -0.047 0.000 0.641 187 G HN 1.342 nan 8.290 nan 0.000 0.530 188 V N 0.203 120.048 119.914 -0.115 0.000 2.709 188 V HA 0.892 4.964 4.120 -0.081 0.000 0.308 188 V C 0.425 176.293 176.094 -0.377 0.000 1.062 188 V CA 0.411 62.544 62.300 -0.278 0.000 0.901 188 V CB 1.834 33.434 31.823 -0.373 0.000 1.003 188 V HN 1.186 nan 8.190 nan 0.000 0.425 189 G N 4.637 113.082 108.800 -0.593 0.000 2.417 189 G HA2 0.689 4.601 3.960 -0.081 0.000 0.334 189 G HA3 0.689 4.601 3.960 -0.081 0.000 0.334 189 G C -1.963 172.114 174.900 -1.372 0.000 1.150 189 G CA -0.470 44.297 45.100 -0.555 0.000 0.923 189 G HN 0.690 nan 8.290 nan 0.000 0.485 190 Y N -0.347 119.593 120.300 -0.599 0.000 2.386 190 Y HA 0.471 4.973 4.550 -0.081 0.000 0.334 190 Y C 0.448 176.234 175.900 -0.189 0.000 1.002 190 Y CA -1.195 56.616 58.100 -0.483 0.000 1.068 190 Y CB 1.870 40.137 38.460 -0.323 0.000 1.203 190 Y HN 0.787 nan 8.280 nan 0.000 0.443 191 C N -0.112 119.330 119.300 0.237 0.000 2.561 191 C HA 0.845 5.256 4.460 -0.081 0.000 0.319 191 C C -0.078 175.072 174.990 0.266 0.000 1.198 191 C CA -0.835 58.367 59.018 0.306 0.000 1.665 191 C CB 1.032 29.064 27.740 0.487 0.000 2.258 191 C HN 0.837 nan 8.230 nan 0.000 0.493 192 S N 1.986 117.806 115.700 0.199 0.000 2.505 192 S HA 0.270 4.692 4.470 -0.081 0.000 0.276 192 S C 0.261 174.978 174.600 0.196 0.000 1.274 192 S CA -0.283 58.021 58.200 0.174 0.000 1.053 192 S CB -0.117 63.163 63.200 0.133 0.000 0.919 192 S HN 0.908 nan 8.310 nan 0.000 0.490 193 C N 4.086 123.521 119.300 0.225 0.000 2.637 193 C HA 0.387 4.799 4.460 -0.081 0.000 0.418 193 C C 0.591 175.653 174.990 0.121 0.000 1.319 193 C CA -0.650 58.501 59.018 0.221 0.000 1.949 193 C CB -0.772 27.147 27.740 0.299 0.000 2.639 193 C HN 0.625 nan 8.230 nan 0.000 0.594 194 V N 3.747 123.741 119.914 0.133 0.000 2.487 194 V HA 0.384 4.455 4.120 -0.081 0.000 0.298 194 V C 0.176 176.344 176.094 0.123 0.000 1.028 194 V CA -0.220 62.094 62.300 0.023 0.000 0.860 194 V CB 1.942 33.798 31.823 0.055 0.000 0.991 194 V HN 0.938 nan 8.190 nan 0.000 0.427 195 S N 4.522 120.223 115.700 0.002 0.000 2.505 195 S HA 0.221 4.642 4.470 -0.081 0.000 0.276 195 S C 1.224 175.842 174.600 0.029 0.000 1.274 195 S CA -0.292 57.941 58.200 0.056 0.000 1.053 195 S CB 0.602 63.836 63.200 0.056 0.000 0.919 195 S HN 0.777 nan 8.310 nan 0.000 0.490 196 R N 3.406 123.955 120.500 0.081 0.000 2.096 196 R HA -0.072 4.219 4.340 -0.081 0.000 0.235 196 R C 1.883 178.175 176.300 -0.014 0.000 1.127 196 R CA 1.999 58.117 56.100 0.029 0.000 0.968 196 R CB -0.599 29.760 30.300 0.099 0.000 0.861 196 R HN 0.704 nan 8.270 nan 0.000 0.440 197 S N -0.022 115.686 115.700 0.013 0.000 2.402 197 S HA -0.152 4.269 4.470 -0.081 0.000 0.229 197 S C 2.335 176.954 174.600 0.032 0.000 1.021 197 S CA 1.620 59.825 58.200 0.009 0.000 0.974 197 S CB -0.111 63.097 63.200 0.015 0.000 0.800 197 S HN 0.534 nan 8.310 nan 0.000 0.484 198 M N 0.922 120.573 119.600 0.085 0.000 2.175 198 M HA 0.230 4.662 4.480 -0.081 0.000 0.264 198 M C 2.234 178.648 176.300 0.190 0.000 1.063 198 M CA 1.455 56.872 55.300 0.195 0.000 1.119 198 M CB -1.701 31.138 32.600 0.399 0.000 1.377 198 M HN 0.350 nan 8.290 nan 0.000 0.415 199 L N 0.405 121.686 121.223 0.097 0.000 2.072 199 L HA -0.179 4.112 4.340 -0.081 0.000 0.205 199 L C 3.352 180.192 176.870 -0.049 0.000 1.079 199 L CA 1.612 56.487 54.840 0.057 0.000 0.752 199 L CB -1.160 40.818 42.059 -0.136 0.000 0.906 199 L HN 0.686 nan 8.230 nan 0.000 0.436 200 Q N 0.716 120.461 119.800 -0.092 0.000 2.124 200 Q HA -0.239 4.052 4.340 -0.081 0.000 0.202 200 Q C 2.461 178.380 176.000 -0.136 0.000 0.977 200 Q CA 2.435 58.149 55.803 -0.148 0.000 0.850 200 Q CB -0.997 27.680 28.738 -0.101 0.000 0.901 200 Q HN 0.590 nan 8.270 nan 0.000 0.429 201 K N -0.250 120.108 120.400 -0.069 0.000 2.062 201 K HA 0.168 4.439 4.320 -0.081 0.000 0.205 201 K C 2.114 178.671 176.600 -0.072 0.000 1.051 201 K CA 1.785 58.041 56.287 -0.052 0.000 0.941 201 K CB -0.509 31.980 32.500 -0.017 0.000 0.719 201 K HN 0.516 nan 8.250 nan 0.000 0.440 202 M N 0.955 120.503 119.600 -0.087 0.000 2.358 202 M HA 0.036 4.468 4.480 -0.081 0.000 0.264 202 M C 2.039 178.284 176.300 -0.091 0.000 1.064 202 M CA 1.516 56.726 55.300 -0.150 0.000 1.093 202 M CB -0.107 32.426 32.600 -0.111 0.000 1.401 202 M HN 0.446 nan 8.290 nan 0.000 0.440 203 K N -0.922 119.344 120.400 -0.223 0.000 2.116 203 K HA 0.009 4.281 4.320 -0.081 0.000 0.203 203 K C 1.804 178.263 176.600 -0.234 0.000 1.052 203 K CA 1.096 57.068 56.287 -0.523 0.000 0.952 203 K CB -0.068 31.814 32.500 -1.030 0.000 0.729 203 K HN 0.339 nan 8.250 nan 0.000 0.446 204 A N 0.942 123.671 122.820 -0.152 0.000 1.873 204 A HA -0.204 4.067 4.320 -0.081 0.000 0.215 204 A C 2.093 179.676 177.584 -0.001 0.000 1.186 204 A CA 1.563 53.555 52.037 -0.075 0.000 0.616 204 A CB -0.966 17.997 19.000 -0.061 0.000 0.823 204 A HN 0.493 nan 8.150 nan 0.000 0.442 205 H N -0.095 118.915 119.070 -0.101 0.000 2.421 205 H HA -0.052 4.455 4.556 -0.081 0.000 0.298 205 H C 1.456 176.742 175.328 -0.070 0.000 1.087 205 H CA 2.012 58.009 56.048 -0.086 0.000 1.330 205 H CB -0.075 29.613 29.762 -0.123 0.000 1.388 205 H HN 0.231 nan 8.280 nan 0.000 0.526 206 V N 0.528 120.547 119.914 0.174 0.000 3.793 206 V HA 0.148 4.219 4.120 -0.081 0.000 0.191 206 V C 1.314 177.489 176.094 0.135 0.000 1.187 206 V CA 0.626 63.025 62.300 0.165 0.000 1.444 206 V CB -1.155 30.723 31.823 0.091 0.000 1.591 206 V HN 0.608 nan 8.190 nan 0.000 0.465 207 D N 0.000 120.508 120.400 0.181 0.000 6.856 207 D HA 0.000 4.591 4.640 -0.081 0.000 0.175 207 D CA 0.000 54.095 54.000 0.158 0.000 0.868 207 D CB 0.000 40.898 40.800 0.164 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683