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 3l2i_1_A DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSNAMK TVTVRDLVVG EGAPKIIVSL MGKTITDVKS EALAYREADF DATA SEQUENCE DILEWRVDHF ANVTTAESVL EAAGAIREII TDKPLLFTFR SAKEGGEQAL DATA SEQUENCE TTGQYIDLNR AAVDSGLVDM IDLELFTGDD EVKATVGYAH QHNVAVIMSN DATA SEQUENCE HDFHKTPAAE EIVQRLRKMQ ELGADIPKIA VMPQTKADVL TLLTATVEMQ DATA SEQUENCE ERYADRPIIT MSMSKTGVIS RLAGEVFGSA ATFGAVKXXX APGQISVADL DATA SEQUENCE RTVLTILHQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.518 175.510 0.014 0.000 1.280 -7 N CA 0.000 53.072 53.050 0.037 0.000 0.885 -7 N CB 0.000 38.515 38.487 0.046 0.000 1.341 -6 L N 3.243 124.475 121.223 0.015 0.000 2.666 -6 L HA 0.545 4.921 4.340 0.060 0.000 0.259 -6 L C -1.839 174.977 176.870 -0.089 0.000 0.919 -6 L CA -0.609 54.166 54.840 -0.109 0.000 0.927 -6 L CB 1.221 43.151 42.059 -0.214 0.000 1.423 -6 L HN 0.443 nan 8.230 nan 0.000 0.426 -5 Y N 2.005 122.096 120.300 -0.349 0.000 2.605 -5 Y HA 0.881 5.459 4.550 0.048 0.000 0.343 -5 Y C -1.609 174.011 175.900 -0.468 0.000 1.036 -5 Y CA -1.397 56.543 58.100 -0.267 0.000 1.065 -5 Y CB 1.488 39.908 38.460 -0.067 0.000 1.288 -5 Y HN 0.356 nan 8.280 nan 0.000 0.481 -4 F N 1.091 121.030 119.950 -0.019 0.000 2.579 -4 F HA 0.622 5.177 4.527 0.047 0.000 0.324 -4 F C -0.554 175.240 175.800 -0.010 0.000 1.058 -4 F CA -0.888 57.046 58.000 -0.110 0.000 0.944 -4 F CB 2.420 41.395 39.000 -0.042 0.000 1.245 -4 F HN 0.664 nan 8.300 nan 0.000 0.477 -3 Q N 0.242 120.127 119.800 0.142 0.000 2.391 -3 Q HA 0.660 5.036 4.340 0.060 0.000 0.279 -3 Q C -1.764 174.281 176.000 0.076 0.000 1.028 -3 Q CA -1.004 54.871 55.803 0.121 0.000 0.836 -3 Q CB 2.319 31.122 28.738 0.110 0.000 1.414 -3 Q HN 0.549 nan 8.270 nan 0.000 0.397 -2 S N 0.799 116.539 115.700 0.067 0.000 2.571 -2 S HA 0.322 4.828 4.470 0.060 0.000 0.284 -2 S C -0.326 174.298 174.600 0.039 0.000 1.128 -2 S CA -0.500 57.725 58.200 0.042 0.000 0.970 -2 S CB 0.896 64.115 63.200 0.031 0.000 1.039 -2 S HN 0.774 nan 8.310 nan 0.000 0.485 -1 N N 3.916 122.635 118.700 0.031 0.000 2.398 -1 N HA 0.180 4.956 4.740 0.060 0.000 0.188 -1 N C 1.147 176.672 175.510 0.025 0.000 1.122 -1 N CA 0.652 53.721 53.050 0.031 0.000 0.866 -1 N CB -0.042 38.463 38.487 0.029 0.000 0.970 -1 N HN 0.463 nan 8.380 nan 0.000 0.462 0 A N 0.572 123.404 122.820 0.019 0.000 1.850 0 A HA 0.193 4.549 4.320 0.060 0.000 0.212 0 A C 2.001 179.594 177.584 0.014 0.000 1.208 0 A CA 1.009 53.054 52.037 0.013 0.000 0.609 0 A CB -0.297 18.707 19.000 0.007 0.000 0.860 0 A HN 0.260 nan 8.150 nan 0.000 0.448 1 M N -0.828 118.782 119.600 0.016 0.000 2.541 1 M HA 0.207 4.723 4.480 0.060 0.000 0.252 1 M C -0.189 176.127 176.300 0.027 0.000 1.125 1 M CA 0.477 55.788 55.300 0.017 0.000 1.091 1 M CB -0.398 32.211 32.600 0.014 0.000 1.420 1 M HN 0.373 nan 8.290 nan 0.000 0.486 2 K N 1.379 121.799 120.400 0.033 0.000 3.585 2 K HA -0.123 4.233 4.320 0.060 0.000 0.275 2 K C -0.529 176.101 176.600 0.050 0.000 1.026 2 K CA 0.768 57.081 56.287 0.043 0.000 0.800 2 K CB -2.757 29.768 32.500 0.042 0.000 1.401 2 K HN 0.557 nan 8.250 nan 0.000 0.453 3 T N -3.173 111.415 114.554 0.057 0.000 2.916 3 T HA 0.741 5.127 4.350 0.060 0.000 0.292 3 T C -0.235 174.524 174.700 0.097 0.000 1.055 3 T CA -0.932 61.208 62.100 0.067 0.000 1.009 3 T CB 2.605 71.505 68.868 0.054 0.000 1.118 3 T HN -0.010 nan 8.240 nan 0.000 0.497 4 V N 1.637 121.618 119.914 0.113 0.000 2.525 4 V HA 0.553 4.710 4.120 0.060 0.000 0.299 4 V C -0.332 175.864 176.094 0.170 0.000 1.034 4 V CA -0.694 61.708 62.300 0.170 0.000 0.863 4 V CB 2.092 34.009 31.823 0.157 0.000 0.999 4 V HN 1.163 nan 8.190 nan 0.000 0.423 5 T N 4.589 119.288 114.554 0.242 0.000 2.772 5 T HA 0.633 5.019 4.350 0.060 0.000 0.288 5 T C -0.466 174.412 174.700 0.296 0.000 0.994 5 T CA -0.363 61.875 62.100 0.230 0.000 0.951 5 T CB 1.353 70.352 68.868 0.218 0.000 0.933 5 T HN 0.346 nan 8.240 nan 0.000 0.447 6 V N 5.034 125.064 119.914 0.193 0.000 2.588 6 V HA 0.512 4.669 4.120 0.060 0.000 0.304 6 V C 0.431 176.599 176.094 0.124 0.000 1.042 6 V CA -1.183 61.216 62.300 0.165 0.000 0.877 6 V CB 1.602 33.475 31.823 0.083 0.000 0.996 6 V HN 0.841 nan 8.190 nan 0.000 0.425 7 R N 3.429 124.005 120.500 0.127 0.000 3.405 7 R HA -0.205 4.171 4.340 0.060 0.000 0.258 7 R C 0.347 176.690 176.300 0.072 0.000 1.030 7 R CA 0.950 57.103 56.100 0.088 0.000 0.691 7 R CB -1.623 28.712 30.300 0.059 0.000 1.093 7 R HN 1.070 nan 8.270 nan 0.000 0.448 8 D N -2.899 117.558 120.400 0.094 0.000 2.946 8 D HA -0.242 4.434 4.640 0.060 0.000 0.202 8 D C 0.192 176.512 176.300 0.032 0.000 1.068 8 D CA 1.463 55.495 54.000 0.053 0.000 1.011 8 D CB -0.846 39.969 40.800 0.025 0.000 1.105 8 D HN 0.284 nan 8.370 nan 0.000 0.425 9 L N 1.757 123.006 121.223 0.043 0.000 2.265 9 L HA 0.333 4.709 4.340 0.060 0.000 0.288 9 L C -0.184 176.712 176.870 0.044 0.000 1.058 9 L CA -0.457 54.398 54.840 0.025 0.000 0.809 9 L CB 1.633 43.704 42.059 0.019 0.000 1.179 9 L HN -0.137 nan 8.230 nan 0.000 0.429 10 V N 6.687 126.617 119.914 0.027 0.000 2.322 10 V HA 0.213 4.370 4.120 0.060 0.000 0.258 10 V C 0.176 176.291 176.094 0.035 0.000 1.074 10 V CA -0.653 61.669 62.300 0.037 0.000 0.909 10 V CB 0.742 32.576 31.823 0.018 0.000 1.090 10 V HN 0.506 nan 8.190 nan 0.000 0.486 11 V N 4.575 124.518 119.914 0.049 0.000 2.555 11 V HA 0.591 4.748 4.120 0.060 0.000 0.286 11 V C 1.364 177.486 176.094 0.048 0.000 1.044 11 V CA 1.153 63.478 62.300 0.043 0.000 1.026 11 V CB 0.513 32.364 31.823 0.047 0.000 0.981 11 V HN 1.115 nan 8.190 nan 0.000 0.480 12 G N 3.743 112.568 108.800 0.040 0.000 2.184 12 G HA2 -0.163 3.833 3.960 0.060 0.000 0.206 12 G HA3 -0.163 3.833 3.960 0.060 0.000 0.206 12 G C 0.013 174.936 174.900 0.037 0.000 0.995 12 G CA 0.165 45.291 45.100 0.043 0.000 0.651 12 G HN 0.794 nan 8.290 nan 0.000 0.511 13 E N -0.064 120.156 120.200 0.033 0.000 2.256 13 E HA 0.555 4.941 4.350 0.060 0.000 0.267 13 E C 1.019 177.642 176.600 0.038 0.000 0.892 13 E CA 0.198 56.617 56.400 0.033 0.000 0.775 13 E CB 1.450 31.164 29.700 0.024 0.000 1.207 13 E HN 1.587 nan 8.360 nan 0.000 0.420 14 G N 2.172 111.012 108.800 0.067 0.000 2.547 14 G HA2 -0.241 3.755 3.960 0.060 0.000 0.271 14 G HA3 -0.241 3.755 3.960 0.060 0.000 0.271 14 G C 0.071 175.035 174.900 0.106 0.000 1.209 14 G CA -0.157 45.014 45.100 0.118 0.000 0.959 14 G HN 1.040 nan 8.290 nan 0.000 0.563 15 A N 1.462 124.303 122.820 0.035 0.000 2.407 15 A HA 0.675 5.031 4.320 0.060 0.000 0.248 15 A C -1.578 176.015 177.584 0.014 0.000 1.082 15 A CA -0.161 51.898 52.037 0.037 0.000 0.785 15 A CB -0.039 18.917 19.000 -0.073 0.000 1.020 15 A HN 0.652 nan 8.150 nan 0.000 0.489 16 P HA 0.053 nan 4.420 nan 0.000 0.265 16 P C -0.564 176.737 177.300 0.001 0.000 1.187 16 P CA 0.260 63.374 63.100 0.024 0.000 0.766 16 P CB 0.334 32.057 31.700 0.039 0.000 0.820 17 K N 3.088 123.483 120.400 -0.008 0.000 2.174 17 K HA 0.381 4.737 4.320 0.060 0.000 0.275 17 K C 0.292 176.868 176.600 -0.040 0.000 1.015 17 K CA -0.478 55.796 56.287 -0.023 0.000 0.933 17 K CB 0.778 33.265 32.500 -0.021 0.000 1.025 17 K HN 0.441 nan 8.250 nan 0.000 0.463 18 I N 4.285 124.842 120.570 -0.022 0.000 2.325 18 I HA 0.231 4.437 4.170 0.060 0.000 0.291 18 I C 0.274 176.375 176.117 -0.028 0.000 1.019 18 I CA -0.442 60.844 61.300 -0.023 0.000 1.302 18 I CB 0.457 38.478 38.000 0.035 0.000 1.401 18 I HN 0.267 nan 8.210 nan 0.000 0.485 19 I N 7.432 127.878 120.570 -0.207 0.000 2.336 19 I HA 0.345 4.551 4.170 0.060 0.000 0.292 19 I C -0.103 175.888 176.117 -0.211 0.000 0.991 19 I CA -0.850 60.274 61.300 -0.293 0.000 1.227 19 I CB 1.545 39.047 38.000 -0.831 0.000 1.366 19 I HN 0.299 nan 8.210 nan 0.000 0.466 20 V N 1.982 121.806 119.914 -0.150 0.000 2.715 20 V HA 0.656 4.812 4.120 0.060 0.000 0.310 20 V C -0.104 175.999 176.094 0.014 0.000 1.054 20 V CA -0.426 61.776 62.300 -0.164 0.000 0.928 20 V CB 1.683 33.183 31.823 -0.538 0.000 1.007 20 V HN 0.682 nan 8.190 nan 0.000 0.437 21 S N 4.157 119.943 115.700 0.144 0.000 2.472 21 S HA 0.720 5.226 4.470 0.060 0.000 0.303 21 S C -0.442 174.262 174.600 0.174 0.000 1.099 21 S CA -0.561 57.741 58.200 0.170 0.000 1.077 21 S CB 1.313 64.606 63.200 0.154 0.000 1.031 21 S HN 0.706 nan 8.310 nan 0.000 0.487 22 L N 3.572 124.842 121.223 0.078 0.000 2.290 22 L HA 0.372 4.748 4.340 0.060 0.000 0.284 22 L C 0.673 177.564 176.870 0.034 0.000 1.078 22 L CA -0.110 54.694 54.840 -0.061 0.000 0.815 22 L CB 0.490 42.483 42.059 -0.110 0.000 1.162 22 L HN 0.598 nan 8.230 nan 0.000 0.435 23 M N 2.176 121.735 119.600 -0.068 0.000 2.412 23 M HA 0.218 4.734 4.480 0.060 0.000 0.315 23 M C 0.798 177.110 176.300 0.021 0.000 1.092 23 M CA -0.165 55.019 55.300 -0.192 0.000 0.974 23 M CB 0.193 32.533 32.600 -0.433 0.000 1.437 23 M HN 0.600 nan 8.290 nan 0.000 0.524 24 G N 1.165 110.029 108.800 0.107 0.000 2.414 24 G HA2 0.027 4.024 3.960 0.060 0.000 0.236 24 G HA3 0.027 4.024 3.960 0.060 0.000 0.236 24 G C 0.806 175.887 174.900 0.301 0.000 1.293 24 G CA -0.080 45.119 45.100 0.164 0.000 0.869 24 G HN 0.409 nan 8.290 nan 0.000 0.556 25 K N -0.009 120.511 120.400 0.200 0.000 2.137 25 K HA 0.015 4.371 4.320 0.060 0.000 0.202 25 K C 1.452 178.089 176.600 0.062 0.000 1.052 25 K CA 1.360 57.730 56.287 0.138 0.000 0.961 25 K CB 0.056 32.591 32.500 0.058 0.000 0.741 25 K HN 0.655 nan 8.250 nan 0.000 0.452 26 T N -2.917 111.704 114.554 0.113 0.000 2.940 26 T HA 0.230 4.616 4.350 0.060 0.000 0.288 26 T C 1.123 175.982 174.700 0.266 0.000 1.045 26 T CA -0.895 61.260 62.100 0.092 0.000 1.018 26 T CB 1.251 70.140 68.868 0.035 0.000 1.151 26 T HN 0.087 nan 8.240 nan 0.000 0.529 27 I N 0.554 121.295 120.570 0.286 0.000 2.208 27 I HA -0.189 4.017 4.170 0.060 0.000 0.245 27 I C 2.612 178.777 176.117 0.079 0.000 1.097 27 I CA 2.265 63.697 61.300 0.221 0.000 1.363 27 I CB -0.291 37.810 38.000 0.168 0.000 1.051 27 I HN 0.986 nan 8.210 nan 0.000 0.413 28 T N -0.073 114.518 114.554 0.061 0.000 2.746 28 T HA -0.225 4.161 4.350 0.060 0.000 0.267 28 T C 1.596 176.302 174.700 0.010 0.000 1.039 28 T CA 2.064 64.177 62.100 0.022 0.000 1.142 28 T CB -0.352 68.527 68.868 0.019 0.000 0.866 28 T HN 0.397 nan 8.240 nan 0.000 0.444 29 D N 0.497 120.916 120.400 0.032 0.000 2.117 29 D HA -0.059 4.618 4.640 0.060 0.000 0.197 29 D C 2.270 178.557 176.300 -0.021 0.000 0.987 29 D CA 0.952 54.964 54.000 0.019 0.000 0.829 29 D CB -0.491 40.342 40.800 0.055 0.000 0.961 29 D HN 0.335 nan 8.370 nan 0.000 0.460 30 V N 1.067 120.973 119.914 -0.014 0.000 2.343 30 V HA -0.227 3.929 4.120 0.060 0.000 0.247 30 V C 2.331 178.314 176.094 -0.185 0.000 1.051 30 V CA 1.523 63.744 62.300 -0.133 0.000 1.036 30 V CB -0.282 31.419 31.823 -0.204 0.000 0.654 30 V HN 0.178 nan 8.190 nan 0.000 0.451 31 K N -0.100 120.226 120.400 -0.123 0.000 2.057 31 K HA -0.129 4.227 4.320 0.060 0.000 0.207 31 K C 2.428 178.972 176.600 -0.094 0.000 1.049 31 K CA 1.668 57.890 56.287 -0.109 0.000 0.931 31 K CB -0.338 32.123 32.500 -0.066 0.000 0.714 31 K HN 0.362 nan 8.250 nan 0.000 0.440 32 S N 1.329 116.987 115.700 -0.070 0.000 2.370 32 S HA -0.180 4.326 4.470 0.060 0.000 0.226 32 S C 1.797 176.347 174.600 -0.084 0.000 1.033 32 S CA 1.394 59.563 58.200 -0.051 0.000 1.011 32 S CB -0.193 62.991 63.200 -0.026 0.000 0.852 32 S HN 0.332 nan 8.310 nan 0.000 0.457 33 E N 1.115 121.216 120.200 -0.166 0.000 2.051 33 E HA -0.097 4.289 4.350 0.060 0.000 0.192 33 E C 2.442 178.759 176.600 -0.471 0.000 0.991 33 E CA 0.984 57.175 56.400 -0.347 0.000 0.799 33 E CB -0.283 29.118 29.700 -0.498 0.000 0.748 33 E HN 0.502 nan 8.360 nan 0.000 0.449 34 A N 1.341 123.946 122.820 -0.359 0.000 1.908 34 A HA -0.191 4.165 4.320 0.060 0.000 0.218 34 A C 2.219 179.777 177.584 -0.044 0.000 1.181 34 A CA 1.198 53.098 52.037 -0.227 0.000 0.627 34 A CB -0.742 18.152 19.000 -0.176 0.000 0.818 34 A HN 0.137 nan 8.150 nan 0.000 0.445 35 L N -0.910 120.291 121.223 -0.036 0.000 2.046 35 L HA -0.215 4.161 4.340 0.060 0.000 0.208 35 L C 3.071 179.987 176.870 0.077 0.000 1.077 35 L CA 1.147 56.001 54.840 0.022 0.000 0.747 35 L CB -0.507 41.555 42.059 0.005 0.000 0.896 35 L HN 0.450 nan 8.230 nan 0.000 0.432 36 A N -1.175 121.700 122.820 0.092 0.000 1.969 36 A HA -0.193 4.163 4.320 0.060 0.000 0.218 36 A C 1.951 179.716 177.584 0.301 0.000 1.169 36 A CA 1.246 53.387 52.037 0.172 0.000 0.635 36 A CB -0.560 18.548 19.000 0.180 0.000 0.810 36 A HN 0.364 nan 8.150 nan 0.000 0.445 37 Y N -0.551 119.763 120.300 0.023 0.000 2.420 37 Y HA 0.042 4.627 4.550 0.058 0.000 0.292 37 Y C 2.270 178.318 175.900 0.247 0.000 1.119 37 Y CA 0.437 58.570 58.100 0.054 0.000 1.229 37 Y CB -0.562 37.835 38.460 -0.106 0.000 1.026 37 Y HN 0.344 nan 8.280 nan 0.000 0.554 38 R N 1.040 121.742 120.500 0.337 0.000 2.154 38 R HA -0.244 4.132 4.340 0.060 0.000 0.248 38 R C 1.273 177.676 176.300 0.173 0.000 1.155 38 R CA 2.184 58.430 56.100 0.244 0.000 0.979 38 R CB -0.025 30.354 30.300 0.131 0.000 0.869 38 R HN 0.458 nan 8.270 nan 0.000 0.452 39 E N -0.150 120.142 120.200 0.154 0.000 2.190 39 E HA 0.092 4.478 4.350 0.060 0.000 0.191 39 E C 0.476 177.131 176.600 0.092 0.000 0.978 39 E CA 0.311 56.765 56.400 0.090 0.000 0.839 39 E CB 0.074 29.815 29.700 0.069 0.000 0.787 39 E HN 0.343 nan 8.360 nan 0.000 0.473 40 A N 1.897 124.813 122.820 0.161 0.000 2.520 40 A HA -0.046 4.310 4.320 0.060 0.000 0.235 40 A C 0.069 177.754 177.584 0.169 0.000 1.065 40 A CA -0.037 52.100 52.037 0.166 0.000 0.764 40 A CB 0.176 19.272 19.000 0.161 0.000 1.002 40 A HN -0.012 nan 8.150 nan 0.000 0.502 41 D N 1.804 122.257 120.400 0.089 0.000 2.713 41 D HA 0.393 5.069 4.640 0.060 0.000 0.229 41 D C -0.453 175.875 176.300 0.048 0.000 1.136 41 D CA 0.098 54.103 54.000 0.007 0.000 1.010 41 D CB -0.808 39.987 40.800 -0.008 0.000 1.084 41 D HN 0.347 nan 8.370 nan 0.000 0.495 42 F N -1.066 118.858 119.950 -0.044 0.000 2.594 42 F HA 0.576 5.136 4.527 0.054 0.000 0.335 42 F C 0.688 176.467 175.800 -0.035 0.000 1.058 42 F CA -0.851 57.119 58.000 -0.050 0.000 0.981 42 F CB 1.190 40.154 39.000 -0.061 0.000 1.289 42 F HN -0.232 nan 8.300 nan 0.000 0.490 43 D N 0.772 121.195 120.400 0.039 0.000 2.525 43 D HA 0.257 4.933 4.640 0.060 0.000 0.248 43 D C 0.242 176.572 176.300 0.049 0.000 1.000 43 D CA 1.073 55.044 54.000 -0.050 0.000 0.923 43 D CB 1.047 41.834 40.800 -0.021 0.000 1.101 43 D HN 0.353 nan 8.370 nan 0.000 0.493 44 I N 1.428 122.130 120.570 0.220 0.000 2.545 44 I HA 0.212 4.418 4.170 0.060 0.000 0.292 44 I C -1.143 175.169 176.117 0.326 0.000 1.040 44 I CA -0.991 60.431 61.300 0.203 0.000 1.068 44 I CB 2.947 40.986 38.000 0.065 0.000 1.251 44 I HN -0.205 nan 8.210 nan 0.000 0.424 45 L N 6.289 127.703 121.223 0.319 0.000 2.272 45 L HA 0.414 4.791 4.340 0.060 0.000 0.289 45 L C -0.151 176.815 176.870 0.160 0.000 1.032 45 L CA 0.067 55.042 54.840 0.224 0.000 0.810 45 L CB 1.084 43.310 42.059 0.279 0.000 1.205 45 L HN 0.590 nan 8.230 nan 0.000 0.422 46 E N 4.426 124.705 120.200 0.132 0.000 2.156 46 E HA 0.146 4.533 4.350 0.060 0.000 0.279 46 E C -1.716 175.014 176.600 0.217 0.000 0.965 46 E CA -0.759 55.747 56.400 0.176 0.000 0.789 46 E CB 0.759 30.578 29.700 0.198 0.000 1.098 46 E HN 0.633 nan 8.360 nan 0.000 0.397 47 W N 6.528 127.818 121.300 -0.018 0.000 2.308 47 W HA 0.278 4.972 4.660 0.056 0.000 0.311 47 W C -0.690 175.740 176.519 -0.149 0.000 1.088 47 W CA -1.275 56.014 57.345 -0.094 0.000 1.309 47 W CB 0.706 30.104 29.460 -0.104 0.000 1.229 47 W HN 0.443 nan 8.180 nan 0.000 0.427 48 R N 5.824 126.284 120.500 -0.066 0.000 2.429 48 R HA 0.082 4.459 4.340 0.060 0.000 0.302 48 R C 0.829 176.843 176.300 -0.477 0.000 1.268 48 R CA -0.056 55.898 56.100 -0.243 0.000 1.090 48 R CB 0.082 30.325 30.300 -0.096 0.000 1.102 48 R HN 0.520 nan 8.270 nan 0.000 0.522 49 V N 1.772 121.144 119.914 -0.905 0.000 2.759 49 V HA -0.216 3.940 4.120 0.060 0.000 0.256 49 V C 1.901 177.822 176.094 -0.288 0.000 1.080 49 V CA 1.891 63.607 62.300 -0.972 0.000 1.101 49 V CB -0.455 30.611 31.823 -1.262 0.000 0.698 49 V HN 0.621 nan 8.190 nan 0.000 0.477 50 D N -0.680 119.442 120.400 -0.464 0.000 2.310 50 D HA -0.234 4.442 4.640 0.060 0.000 0.212 50 D C 1.626 177.798 176.300 -0.214 0.000 0.965 50 D CA 1.121 54.760 54.000 -0.602 0.000 0.879 50 D CB -0.480 39.617 40.800 -1.172 0.000 0.921 50 D HN 0.559 nan 8.370 nan 0.000 0.510 51 H N -1.085 117.901 119.070 -0.140 0.000 2.548 51 H HA 0.068 4.660 4.556 0.060 0.000 0.265 51 H C -0.179 175.224 175.328 0.125 0.000 0.969 51 H CA -0.190 55.848 56.048 -0.016 0.000 1.155 51 H CB 0.158 29.925 29.762 0.008 0.000 1.394 51 H HN 0.097 nan 8.280 nan 0.000 0.570 52 F N 1.461 121.468 119.950 0.094 0.000 2.424 52 F HA 0.319 4.883 4.527 0.062 0.000 0.356 52 F C 1.220 177.084 175.800 0.107 0.000 1.110 52 F CA -0.628 57.462 58.000 0.150 0.000 1.161 52 F CB 0.791 39.914 39.000 0.205 0.000 1.115 52 F HN -0.047 nan 8.300 nan 0.000 0.507 53 A N 4.421 127.064 122.820 -0.294 0.000 1.940 53 A HA -0.197 4.159 4.320 0.060 0.000 0.219 53 A C 1.396 178.794 177.584 -0.310 0.000 1.176 53 A CA 1.551 53.431 52.037 -0.261 0.000 0.631 53 A CB -0.464 18.404 19.000 -0.221 0.000 0.814 53 A HN 0.720 nan 8.150 nan 0.000 0.446 54 N N -0.111 118.196 118.700 -0.656 0.000 2.451 54 N HA 0.146 4.922 4.740 0.060 0.000 0.264 54 N C 0.790 176.373 175.510 0.121 0.000 1.167 54 N CA 0.101 52.993 53.050 -0.263 0.000 0.898 54 N CB 0.718 39.060 38.487 -0.242 0.000 1.176 54 N HN 0.191 nan 8.380 nan 0.000 0.507 55 V N 0.626 120.679 119.914 0.231 0.000 2.594 55 V HA -0.162 3.994 4.120 0.060 0.000 0.253 55 V C 1.916 178.122 176.094 0.187 0.000 1.069 55 V CA 2.204 64.721 62.300 0.363 0.000 1.082 55 V CB -0.556 31.469 31.823 0.337 0.000 0.680 55 V HN 0.481 nan 8.190 nan 0.000 0.469 56 T N -3.146 111.473 114.554 0.108 0.000 3.148 56 T HA 0.041 4.427 4.350 0.060 0.000 0.253 56 T C 0.748 175.487 174.700 0.066 0.000 1.134 56 T CA 0.560 62.694 62.100 0.058 0.000 1.051 56 T CB -0.492 68.392 68.868 0.026 0.000 0.959 56 T HN 0.439 nan 8.240 nan 0.000 0.525 57 T N 2.014 116.631 114.554 0.107 0.000 2.801 57 T HA 0.664 5.050 4.350 0.060 0.000 0.306 57 T C 1.496 176.274 174.700 0.130 0.000 1.020 57 T CA -0.216 61.944 62.100 0.100 0.000 0.948 57 T CB 1.284 70.210 68.868 0.096 0.000 0.962 57 T HN 0.268 nan 8.240 nan 0.000 0.465 58 A N 2.970 125.842 122.820 0.088 0.000 1.873 58 A HA -0.177 4.179 4.320 0.060 0.000 0.218 58 A C 2.150 179.795 177.584 0.101 0.000 1.193 58 A CA 1.962 54.048 52.037 0.081 0.000 0.629 58 A CB -0.558 18.465 19.000 0.040 0.000 0.826 58 A HN 0.865 nan 8.150 nan 0.000 0.447 59 E N -0.214 120.039 120.200 0.088 0.000 2.118 59 E HA -0.174 4.212 4.350 0.060 0.000 0.195 59 E C 2.095 178.772 176.600 0.129 0.000 0.992 59 E CA 1.465 57.919 56.400 0.088 0.000 0.804 59 E CB -0.091 29.649 29.700 0.068 0.000 0.741 59 E HN 0.607 nan 8.360 nan 0.000 0.458 60 S N -0.148 115.662 115.700 0.182 0.000 2.371 60 S HA -0.107 4.399 4.470 0.060 0.000 0.224 60 S C 2.048 176.866 174.600 0.364 0.000 1.029 60 S CA 0.978 59.348 58.200 0.283 0.000 0.978 60 S CB -0.094 63.304 63.200 0.330 0.000 0.833 60 S HN 0.137 nan 8.310 nan 0.000 0.466 61 V N 2.478 122.605 119.914 0.356 0.000 2.261 61 V HA -0.172 3.984 4.120 0.060 0.000 0.246 61 V C 2.240 178.479 176.094 0.242 0.000 1.047 61 V CA 1.587 64.079 62.300 0.321 0.000 1.015 61 V CB -0.788 31.220 31.823 0.307 0.000 0.642 61 V HN 0.410 nan 8.190 nan 0.000 0.446 62 L N -0.256 121.065 121.223 0.163 0.000 2.042 62 L HA -0.245 4.131 4.340 0.060 0.000 0.210 62 L C 2.623 179.528 176.870 0.060 0.000 1.076 62 L CA 2.110 57.008 54.840 0.097 0.000 0.749 62 L CB -0.587 41.510 42.059 0.064 0.000 0.893 62 L HN 0.449 nan 8.230 nan 0.000 0.432 63 E N 0.160 120.403 120.200 0.073 0.000 2.077 63 E HA -0.242 4.144 4.350 0.060 0.000 0.193 63 E C 2.215 178.803 176.600 -0.020 0.000 0.989 63 E CA 1.192 57.617 56.400 0.042 0.000 0.800 63 E CB 0.018 29.765 29.700 0.078 0.000 0.746 63 E HN 0.470 nan 8.360 nan 0.000 0.452 64 A N 1.153 123.944 122.820 -0.050 0.000 1.898 64 A HA -0.065 4.291 4.320 0.060 0.000 0.216 64 A C 2.382 179.673 177.584 -0.489 0.000 1.181 64 A CA 1.670 53.534 52.037 -0.288 0.000 0.620 64 A CB -0.714 17.980 19.000 -0.511 0.000 0.819 64 A HN 0.400 nan 8.150 nan 0.000 0.442 65 A N -0.356 122.260 122.820 -0.339 0.000 1.908 65 A HA 0.076 4.432 4.320 0.060 0.000 0.218 65 A C 2.420 179.920 177.584 -0.140 0.000 1.181 65 A CA 2.006 53.916 52.037 -0.212 0.000 0.627 65 A CB -1.437 17.627 19.000 0.107 0.000 0.818 65 A HN 0.761 nan 8.150 nan 0.000 0.445 66 G N -0.695 108.055 108.800 -0.083 0.000 2.422 66 G HA2 0.009 4.006 3.960 0.060 0.000 0.218 66 G HA3 0.009 4.006 3.960 0.060 0.000 0.218 66 G C 1.685 176.536 174.900 -0.081 0.000 1.146 66 G CA 1.422 46.489 45.100 -0.056 0.000 0.769 66 G HN 0.810 nan 8.290 nan 0.000 0.547 67 A N 0.593 123.341 122.820 -0.121 0.000 1.929 67 A HA 0.139 4.496 4.320 0.060 0.000 0.216 67 A C 2.373 179.868 177.584 -0.148 0.000 1.176 67 A CA 1.072 53.037 52.037 -0.120 0.000 0.628 67 A CB -0.272 18.651 19.000 -0.129 0.000 0.816 67 A HN 0.366 nan 8.150 nan 0.000 0.444 68 I N -1.005 119.429 120.570 -0.226 0.000 2.252 68 I HA -0.209 3.997 4.170 0.060 0.000 0.245 68 I C 2.623 178.677 176.117 -0.105 0.000 1.102 68 I CA 1.574 62.745 61.300 -0.215 0.000 1.385 68 I CB -0.188 37.611 38.000 -0.334 0.000 1.064 68 I HN 0.247 nan 8.210 nan 0.000 0.414 69 R N 1.488 121.941 120.500 -0.079 0.000 2.115 69 R HA -0.148 4.229 4.340 0.060 0.000 0.230 69 R C 1.909 178.195 176.300 -0.022 0.000 1.111 69 R CA 1.493 57.575 56.100 -0.029 0.000 0.976 69 R CB -0.397 29.895 30.300 -0.014 0.000 0.870 69 R HN 0.373 nan 8.270 nan 0.000 0.445 70 E N -0.598 119.581 120.200 -0.035 0.000 2.268 70 E HA -0.124 4.262 4.350 0.060 0.000 0.195 70 E C 1.620 178.209 176.600 -0.019 0.000 0.995 70 E CA 1.286 57.672 56.400 -0.024 0.000 0.836 70 E CB 0.007 29.690 29.700 -0.029 0.000 0.763 70 E HN 0.425 nan 8.360 nan 0.000 0.491 71 I N -0.093 120.462 120.570 -0.025 0.000 2.729 71 I HA -0.031 4.175 4.170 0.060 0.000 0.256 71 I C 0.395 176.520 176.117 0.015 0.000 1.115 71 I CA 0.220 61.513 61.300 -0.011 0.000 1.446 71 I CB 0.557 38.540 38.000 -0.029 0.000 1.176 71 I HN -0.055 nan 8.210 nan 0.000 0.446 72 I N 1.380 121.963 120.570 0.022 0.000 2.412 72 I HA 0.047 4.253 4.170 0.060 0.000 0.279 72 I C 1.344 177.481 176.117 0.033 0.000 1.063 72 I CA 0.103 61.436 61.300 0.055 0.000 1.193 72 I CB 0.948 39.024 38.000 0.127 0.000 1.370 72 I HN 0.072 nan 8.210 nan 0.000 0.479 73 T N -1.063 113.502 114.554 0.018 0.000 3.067 73 T HA 0.103 4.489 4.350 0.060 0.000 0.257 73 T C 0.878 175.586 174.700 0.013 0.000 1.105 73 T CA 0.624 62.732 62.100 0.013 0.000 1.104 73 T CB 0.131 69.003 68.868 0.006 0.000 0.925 73 T HN 0.340 nan 8.240 nan 0.000 0.498 74 D N 0.484 120.888 120.400 0.006 0.000 2.474 74 D HA 0.229 4.906 4.640 0.060 0.000 0.213 74 D C 0.211 176.509 176.300 -0.003 0.000 1.120 74 D CA 0.015 54.015 54.000 0.000 0.000 0.836 74 D CB 0.709 41.501 40.800 -0.013 0.000 1.019 74 D HN 0.449 nan 8.370 nan 0.000 0.507 75 K N 1.773 122.172 120.400 -0.001 0.000 2.118 75 K HA 0.368 4.724 4.320 0.060 0.000 0.267 75 K C -2.581 174.053 176.600 0.056 0.000 0.991 75 K CA -1.717 54.571 56.287 0.003 0.000 0.916 75 K CB 1.095 33.575 32.500 -0.033 0.000 1.041 75 K HN -0.194 nan 8.250 nan 0.000 0.455 76 P HA -0.034 nan 4.420 nan 0.000 0.266 76 P C -1.059 176.307 177.300 0.110 0.000 1.195 76 P CA -0.242 62.903 63.100 0.076 0.000 0.768 76 P CB 0.405 32.143 31.700 0.063 0.000 0.838 77 L N 4.678 125.967 121.223 0.110 0.000 2.333 77 L HA 0.531 4.908 4.340 0.060 0.000 0.280 77 L C -1.257 175.709 176.870 0.161 0.000 1.004 77 L CA -0.842 54.086 54.840 0.146 0.000 0.820 77 L CB 1.232 43.376 42.059 0.141 0.000 1.247 77 L HN 0.134 nan 8.230 nan 0.000 0.416 78 L N 5.569 126.902 121.223 0.185 0.000 2.287 78 L HA 0.524 4.900 4.340 0.060 0.000 0.287 78 L C -1.354 175.680 176.870 0.272 0.000 1.022 78 L CA -0.068 54.889 54.840 0.195 0.000 0.814 78 L CB 1.104 43.256 42.059 0.155 0.000 1.217 78 L HN 0.591 nan 8.230 nan 0.000 0.420 79 F N 4.450 124.470 119.950 0.116 0.000 2.391 79 F HA 0.588 5.149 4.527 0.056 0.000 0.359 79 F C -0.329 175.499 175.800 0.047 0.000 1.122 79 F CA 0.057 58.113 58.000 0.093 0.000 1.120 79 F CB 0.916 39.956 39.000 0.066 0.000 1.142 79 F HN 0.552 nan 8.300 nan 0.000 0.483 80 T N 7.724 122.109 114.554 -0.281 0.000 2.930 80 T HA 0.233 4.620 4.350 0.060 0.000 0.313 80 T C -1.219 173.303 174.700 -0.298 0.000 1.019 80 T CA -0.282 61.730 62.100 -0.145 0.000 1.004 80 T CB 0.288 69.150 68.868 -0.010 0.000 0.987 80 T HN 0.439 nan 8.240 nan 0.000 0.456 81 F N 4.251 124.063 119.950 -0.229 0.000 2.350 81 F HA 0.615 5.177 4.527 0.058 0.000 0.365 81 F C 0.393 176.229 175.800 0.060 0.000 1.122 81 F CA -1.188 56.737 58.000 -0.126 0.000 1.139 81 F CB 0.485 39.493 39.000 0.013 0.000 1.220 81 F HN 0.307 nan 8.300 nan 0.000 0.499 82 R N 4.074 124.332 120.500 -0.405 0.000 2.347 82 R HA 0.251 4.628 4.340 0.060 0.000 0.304 82 R C -0.209 175.884 176.300 -0.345 0.000 1.072 82 R CA -0.031 55.911 56.100 -0.264 0.000 0.980 82 R CB 0.386 30.510 30.300 -0.294 0.000 0.986 82 R HN 0.694 nan 8.270 nan 0.000 0.448 83 S N 3.348 118.993 115.700 -0.092 0.000 2.585 83 S HA 0.271 4.777 4.470 0.060 0.000 0.273 83 S C 1.339 175.885 174.600 -0.089 0.000 1.339 83 S CA -0.245 57.941 58.200 -0.024 0.000 1.028 83 S CB 1.542 64.669 63.200 -0.122 0.000 0.906 83 S HN 0.711 nan 8.310 nan 0.000 0.528 84 A N 2.314 125.113 122.820 -0.035 0.000 1.908 84 A HA -0.152 4.205 4.320 0.060 0.000 0.218 84 A C 2.151 179.697 177.584 -0.064 0.000 1.181 84 A CA 1.938 53.933 52.037 -0.070 0.000 0.627 84 A CB -1.009 17.973 19.000 -0.030 0.000 0.818 84 A HN 0.993 nan 8.150 nan 0.000 0.445 85 K N 0.041 120.420 120.400 -0.037 0.000 2.113 85 K HA -0.178 4.178 4.320 0.060 0.000 0.208 85 K C 0.612 177.222 176.600 0.016 0.000 1.047 85 K CA 1.774 58.055 56.287 -0.011 0.000 0.928 85 K CB -0.131 32.367 32.500 -0.004 0.000 0.716 85 K HN 0.614 nan 8.250 nan 0.000 0.446 86 E N -0.829 119.375 120.200 0.006 0.000 2.511 86 E HA 0.130 4.516 4.350 0.060 0.000 0.214 86 E C 0.093 176.657 176.600 -0.059 0.000 1.062 86 E CA 0.223 56.663 56.400 0.066 0.000 1.213 86 E CB 0.868 30.652 29.700 0.142 0.000 1.214 86 E HN 0.588 nan 8.360 nan 0.000 0.441 87 G N 0.934 109.624 108.800 -0.183 0.000 2.176 87 G HA2 -0.257 3.740 3.960 0.060 0.000 0.253 87 G HA3 -0.257 3.740 3.960 0.060 0.000 0.253 87 G C 0.628 175.304 174.900 -0.373 0.000 0.979 87 G CA -0.296 44.553 45.100 -0.418 0.000 0.641 87 G HN 0.528 nan 8.290 nan 0.000 0.530 88 G N -0.566 108.057 108.800 -0.295 0.000 2.636 88 G HA2 0.464 4.461 3.960 0.060 0.000 0.246 88 G HA3 0.464 4.461 3.960 0.060 0.000 0.246 88 G C 0.740 175.446 174.900 -0.324 0.000 1.216 88 G CA 0.233 45.126 45.100 -0.345 0.000 0.854 88 G HN 0.157 nan 8.290 nan 0.000 0.572 89 E N -0.129 119.831 120.200 -0.399 0.000 2.435 89 E HA 0.021 4.408 4.350 0.060 0.000 0.195 89 E C 0.924 177.386 176.600 -0.230 0.000 1.029 89 E CA 0.755 56.937 56.400 -0.364 0.000 0.865 89 E CB 0.391 29.737 29.700 -0.590 0.000 0.833 89 E HN 0.587 nan 8.360 nan 0.000 0.510 90 Q N -0.995 118.700 119.800 -0.175 0.000 2.605 90 Q HA 0.691 5.068 4.340 0.060 0.000 0.296 90 Q C -1.270 174.783 176.000 0.088 0.000 1.056 90 Q CA -0.816 54.979 55.803 -0.014 0.000 0.778 90 Q CB 2.444 31.240 28.738 0.096 0.000 1.497 90 Q HN 0.010 nan 8.270 nan 0.000 0.443 91 A N 1.191 124.081 122.820 0.118 0.000 2.365 91 A HA 0.867 5.223 4.320 0.060 0.000 0.318 91 A C -1.322 176.332 177.584 0.117 0.000 1.091 91 A CA -0.463 51.645 52.037 0.119 0.000 0.763 91 A CB 0.890 19.913 19.000 0.038 0.000 1.248 91 A HN 0.559 nan 8.150 nan 0.000 0.442 92 L N 1.191 122.463 121.223 0.081 0.000 2.409 92 L HA 0.529 4.905 4.340 0.060 0.000 0.262 92 L C 0.659 177.517 176.870 -0.020 0.000 0.992 92 L CA -0.868 53.956 54.840 -0.026 0.000 0.817 92 L CB 2.747 44.678 42.059 -0.213 0.000 1.350 92 L HN 0.958 nan 8.230 nan 0.000 0.411 93 T N -2.890 111.651 114.554 -0.021 0.000 2.813 93 T HA 0.079 4.466 4.350 0.060 0.000 0.297 93 T C 1.075 175.780 174.700 0.008 0.000 1.036 93 T CA -0.219 61.875 62.100 -0.009 0.000 1.044 93 T CB 1.066 69.929 68.868 -0.009 0.000 0.993 93 T HN 0.646 nan 8.240 nan 0.000 0.535 94 T N 1.612 116.176 114.554 0.017 0.000 2.720 94 T HA -0.023 4.364 4.350 0.060 0.000 0.268 94 T C 2.277 177.026 174.700 0.082 0.000 1.037 94 T CA 1.671 63.808 62.100 0.061 0.000 1.144 94 T CB -1.048 67.846 68.868 0.044 0.000 0.864 94 T HN 0.857 nan 8.240 nan 0.000 0.444 95 G N 0.880 109.698 108.800 0.029 0.000 2.421 95 G HA2 -0.235 3.761 3.960 0.060 0.000 0.216 95 G HA3 -0.235 3.761 3.960 0.060 0.000 0.216 95 G C 1.514 176.405 174.900 -0.015 0.000 1.171 95 G CA 0.660 45.761 45.100 0.003 0.000 0.775 95 G HN 0.483 nan 8.290 nan 0.000 0.543 96 Q N -1.033 118.756 119.800 -0.019 0.000 2.084 96 Q HA -0.129 4.247 4.340 0.060 0.000 0.202 96 Q C 2.247 178.200 176.000 -0.077 0.000 0.978 96 Q CA 1.373 57.142 55.803 -0.057 0.000 0.844 96 Q CB -0.322 28.372 28.738 -0.072 0.000 0.898 96 Q HN 0.639 nan 8.270 nan 0.000 0.426 97 Y N 1.221 121.406 120.300 -0.191 0.000 2.128 97 Y HA -0.260 4.325 4.550 0.058 0.000 0.284 97 Y C 1.874 177.704 175.900 -0.116 0.000 1.154 97 Y CA 1.274 59.246 58.100 -0.213 0.000 1.149 97 Y CB -0.085 38.293 38.460 -0.137 0.000 0.976 97 Y HN 0.034 nan 8.280 nan 0.000 0.505 98 I N 0.566 121.069 120.570 -0.112 0.000 2.202 98 I HA -0.267 3.939 4.170 0.060 0.000 0.242 98 I C 1.887 177.864 176.117 -0.233 0.000 1.091 98 I CA 1.560 62.736 61.300 -0.206 0.000 1.368 98 I CB -1.382 36.568 38.000 -0.084 0.000 1.058 98 I HN 0.269 nan 8.210 nan 0.000 0.410 99 D N 0.665 120.961 120.400 -0.174 0.000 2.144 99 D HA -0.174 4.502 4.640 0.060 0.000 0.199 99 D C 2.188 178.376 176.300 -0.186 0.000 0.984 99 D CA 0.853 54.748 54.000 -0.176 0.000 0.834 99 D CB -0.309 40.418 40.800 -0.122 0.000 0.955 99 D HN 0.177 nan 8.370 nan 0.000 0.465 100 L N 1.127 122.242 121.223 -0.180 0.000 2.017 100 L HA -0.134 4.242 4.340 0.060 0.000 0.208 100 L C 1.674 178.417 176.870 -0.212 0.000 1.073 100 L CA 1.613 56.368 54.840 -0.142 0.000 0.745 100 L CB -0.474 41.517 42.059 -0.113 0.000 0.894 100 L HN -0.054 nan 8.230 nan 0.000 0.432 101 N N -0.322 118.218 118.700 -0.266 0.000 2.188 101 N HA -0.148 4.628 4.740 0.060 0.000 0.184 101 N C 1.919 177.253 175.510 -0.292 0.000 1.018 101 N CA 1.297 54.169 53.050 -0.298 0.000 0.858 101 N CB -0.159 38.142 38.487 -0.309 0.000 0.989 101 N HN 0.418 nan 8.380 nan 0.000 0.426 102 R N 0.884 121.215 120.500 -0.282 0.000 2.096 102 R HA 0.006 4.382 4.340 0.060 0.000 0.235 102 R C 2.243 178.431 176.300 -0.187 0.000 1.127 102 R CA 1.279 57.205 56.100 -0.289 0.000 0.968 102 R CB -0.262 29.710 30.300 -0.546 0.000 0.861 102 R HN 0.164 nan 8.270 nan 0.000 0.440 103 A N 1.199 123.891 122.820 -0.213 0.000 1.930 103 A HA -0.063 4.293 4.320 0.060 0.000 0.217 103 A C 2.350 179.796 177.584 -0.231 0.000 1.175 103 A CA 1.542 53.478 52.037 -0.168 0.000 0.627 103 A CB -0.531 18.390 19.000 -0.132 0.000 0.815 103 A HN 0.387 nan 8.150 nan 0.000 0.443 104 A N -0.520 122.045 122.820 -0.426 0.000 1.898 104 A HA 0.029 4.385 4.320 0.060 0.000 0.216 104 A C 2.205 179.593 177.584 -0.327 0.000 1.181 104 A CA 1.651 53.328 52.037 -0.600 0.000 0.620 104 A CB -0.900 17.206 19.000 -1.489 0.000 0.819 104 A HN 0.359 nan 8.150 nan 0.000 0.442 105 V N 0.775 120.539 119.914 -0.250 0.000 2.287 105 V HA -0.269 3.887 4.120 0.060 0.000 0.248 105 V C 2.136 178.117 176.094 -0.189 0.000 1.053 105 V CA 2.411 64.609 62.300 -0.170 0.000 1.027 105 V CB -0.833 30.919 31.823 -0.118 0.000 0.646 105 V HN 0.494 nan 8.190 nan 0.000 0.447 106 D N 0.241 120.541 120.400 -0.166 0.000 2.178 106 D HA -0.121 4.555 4.640 0.060 0.000 0.201 106 D C 2.416 178.692 176.300 -0.039 0.000 0.980 106 D CA 1.616 55.556 54.000 -0.100 0.000 0.842 106 D CB -0.306 40.476 40.800 -0.030 0.000 0.948 106 D HN 0.609 nan 8.370 nan 0.000 0.472 107 S N -0.535 115.129 115.700 -0.060 0.000 2.399 107 S HA -0.050 4.457 4.470 0.060 0.000 0.231 107 S C 1.998 176.593 174.600 -0.007 0.000 1.022 107 S CA 1.492 59.675 58.200 -0.029 0.000 0.983 107 S CB -0.440 62.737 63.200 -0.038 0.000 0.803 107 S HN 0.358 nan 8.310 nan 0.000 0.480 108 G N 0.803 109.598 108.800 -0.008 0.000 2.184 108 G HA2 -0.243 3.754 3.960 0.060 0.000 0.264 108 G HA3 -0.243 3.754 3.960 0.060 0.000 0.264 108 G C 0.549 175.458 174.900 0.015 0.000 0.975 108 G CA 0.543 45.651 45.100 0.012 0.000 0.642 108 G HN 0.576 nan 8.290 nan 0.000 0.536 109 L N 0.126 121.356 121.223 0.011 0.000 2.529 109 L HA 0.361 4.737 4.340 0.060 0.000 0.223 109 L C 1.325 178.225 176.870 0.049 0.000 1.113 109 L CA 0.712 55.568 54.840 0.026 0.000 0.861 109 L CB 0.432 42.507 42.059 0.026 0.000 1.012 109 L HN 0.401 nan 8.230 nan 0.000 0.461 110 V N -4.938 115.002 119.914 0.043 0.000 2.628 110 V HA 0.410 4.566 4.120 0.060 0.000 0.306 110 V C 0.064 176.186 176.094 0.047 0.000 1.045 110 V CA -0.713 61.632 62.300 0.076 0.000 0.905 110 V CB 2.038 33.931 31.823 0.117 0.000 0.997 110 V HN -0.002 nan 8.190 nan 0.000 0.436 111 D N 3.037 123.471 120.400 0.056 0.000 2.327 111 D HA 0.235 4.912 4.640 0.060 0.000 0.205 111 D C 0.349 176.634 176.300 -0.025 0.000 0.989 111 D CA 1.293 55.306 54.000 0.023 0.000 0.873 111 D CB 0.586 41.407 40.800 0.034 0.000 0.955 111 D HN 0.598 nan 8.370 nan 0.000 0.515 112 M N 0.476 120.087 119.600 0.019 0.000 2.520 112 M HA 0.409 4.926 4.480 0.060 0.000 0.283 112 M C -1.087 175.264 176.300 0.086 0.000 1.237 112 M CA -0.803 54.501 55.300 0.006 0.000 0.885 112 M CB 3.547 36.154 32.600 0.011 0.000 1.727 112 M HN -0.217 nan 8.290 nan 0.000 0.468 113 I N -2.120 118.495 120.570 0.075 0.000 2.785 113 I HA 0.663 4.870 4.170 0.060 0.000 0.302 113 I C -1.297 174.899 176.117 0.131 0.000 1.069 113 I CA -0.651 60.735 61.300 0.142 0.000 1.045 113 I CB 2.121 40.169 38.000 0.081 0.000 1.236 113 I HN 0.546 nan 8.210 nan 0.000 0.429 114 D N 5.883 126.390 120.400 0.178 0.000 2.233 114 D HA 0.496 5.172 4.640 0.060 0.000 0.240 114 D C -1.333 175.081 176.300 0.190 0.000 1.074 114 D CA -0.224 53.880 54.000 0.173 0.000 0.838 114 D CB 1.710 42.627 40.800 0.194 0.000 1.124 114 D HN 0.584 nan 8.370 nan 0.000 0.475 115 L N 3.156 124.480 121.223 0.168 0.000 2.362 115 L HA 0.346 4.722 4.340 0.060 0.000 0.275 115 L C 0.292 177.288 176.870 0.210 0.000 0.998 115 L CA -0.862 54.103 54.840 0.209 0.000 0.820 115 L CB 2.177 44.300 42.059 0.108 0.000 1.270 115 L HN 0.282 nan 8.230 nan 0.000 0.415 116 E N 2.031 122.403 120.200 0.286 0.000 2.259 116 E HA 0.022 4.408 4.350 0.060 0.000 0.281 116 E C 0.620 177.261 176.600 0.068 0.000 1.037 116 E CA -0.405 56.097 56.400 0.171 0.000 0.854 116 E CB 1.745 31.543 29.700 0.163 0.000 1.051 116 E HN 0.413 nan 8.360 nan 0.000 0.409 117 L N 3.943 125.131 121.223 -0.058 0.000 2.013 117 L HA -0.203 4.174 4.340 0.060 0.000 0.212 117 L C 1.011 177.679 176.870 -0.336 0.000 1.073 117 L CA 1.921 56.598 54.840 -0.273 0.000 0.753 117 L CB -0.195 41.554 42.059 -0.516 0.000 0.890 117 L HN 0.551 nan 8.230 nan 0.000 0.432 118 F N -0.506 119.469 119.950 0.043 0.000 2.676 118 F HA 0.132 4.698 4.527 0.066 0.000 0.300 118 F C 2.009 177.822 175.800 0.021 0.000 1.160 118 F CA 0.363 58.380 58.000 0.028 0.000 1.401 118 F CB -1.212 37.801 39.000 0.021 0.000 1.037 118 F HN -0.017 nan 8.300 nan 0.000 0.522 119 T N -0.455 114.178 114.554 0.132 0.000 2.867 119 T HA 0.195 4.581 4.350 0.060 0.000 0.268 119 T C 1.056 175.817 174.700 0.102 0.000 1.057 119 T CA 1.336 63.496 62.100 0.101 0.000 1.136 119 T CB -0.385 68.583 68.868 0.167 0.000 0.874 119 T HN 0.448 nan 8.240 nan 0.000 0.466 120 G N 0.517 109.377 108.800 0.101 0.000 2.542 120 G HA2 0.101 4.097 3.960 0.060 0.000 0.391 120 G HA3 0.101 4.097 3.960 0.060 0.000 0.391 120 G C -0.411 174.524 174.900 0.058 0.000 1.551 120 G CA -0.510 44.640 45.100 0.083 0.000 0.946 120 G HN -0.048 nan 8.290 nan 0.000 0.662 121 D N 0.937 121.366 120.400 0.050 0.000 2.104 121 D HA -0.086 4.591 4.640 0.060 0.000 0.194 121 D C 1.940 178.254 176.300 0.024 0.000 0.994 121 D CA 1.593 55.610 54.000 0.028 0.000 0.830 121 D CB 0.199 41.016 40.800 0.028 0.000 0.959 121 D HN 0.483 nan 8.370 nan 0.000 0.452 122 D N 0.415 120.831 120.400 0.027 0.000 2.097 122 D HA -0.123 4.553 4.640 0.060 0.000 0.195 122 D C 2.055 178.366 176.300 0.019 0.000 0.989 122 D CA 0.926 54.939 54.000 0.021 0.000 0.827 122 D CB -0.206 40.606 40.800 0.020 0.000 0.966 122 D HN 0.234 nan 8.370 nan 0.000 0.456 123 E N 0.266 120.482 120.200 0.027 0.000 2.051 123 E HA -0.103 4.284 4.350 0.060 0.000 0.192 123 E C 2.343 178.958 176.600 0.025 0.000 0.991 123 E CA 0.369 56.785 56.400 0.027 0.000 0.799 123 E CB -0.325 29.408 29.700 0.055 0.000 0.748 123 E HN 0.055 nan 8.360 nan 0.000 0.449 124 V N 1.212 121.147 119.914 0.035 0.000 2.255 124 V HA -0.334 3.822 4.120 0.060 0.000 0.247 124 V C 2.030 178.124 176.094 -0.000 0.000 1.051 124 V CA 2.112 64.426 62.300 0.023 0.000 1.018 124 V CB -0.469 31.362 31.823 0.014 0.000 0.641 124 V HN 0.220 nan 8.190 nan 0.000 0.445 125 K N 0.214 120.616 120.400 0.003 0.000 2.044 125 K HA -0.200 4.156 4.320 0.060 0.000 0.210 125 K C 2.296 178.898 176.600 0.003 0.000 1.049 125 K CA 1.659 57.947 56.287 0.003 0.000 0.927 125 K CB -0.524 31.983 32.500 0.012 0.000 0.713 125 K HN 0.492 nan 8.250 nan 0.000 0.443 126 A N 0.822 123.646 122.820 0.006 0.000 1.902 126 A HA -0.166 4.190 4.320 0.060 0.000 0.217 126 A C 2.220 179.813 177.584 0.015 0.000 1.181 126 A CA 2.152 54.196 52.037 0.012 0.000 0.623 126 A CB -0.926 18.071 19.000 -0.005 0.000 0.818 126 A HN 0.299 nan 8.150 nan 0.000 0.443 127 T N -0.552 113.994 114.554 -0.015 0.000 2.857 127 T HA -0.048 4.338 4.350 0.060 0.000 0.266 127 T C 1.869 176.553 174.700 -0.027 0.000 1.048 127 T CA 1.243 63.328 62.100 -0.024 0.000 1.139 127 T CB -0.364 68.466 68.868 -0.063 0.000 0.874 127 T HN 0.139 nan 8.240 nan 0.000 0.455 128 V N 1.781 121.646 119.914 -0.082 0.000 2.287 128 V HA -0.152 4.004 4.120 0.060 0.000 0.248 128 V C 2.887 178.812 176.094 -0.282 0.000 1.053 128 V CA 2.092 64.249 62.300 -0.240 0.000 1.027 128 V CB -1.435 30.267 31.823 -0.200 0.000 0.646 128 V HN 0.594 nan 8.190 nan 0.000 0.447 129 G N -1.635 107.123 108.800 -0.071 0.000 2.446 129 G HA2 -0.355 3.641 3.960 0.060 0.000 0.217 129 G HA3 -0.355 3.641 3.960 0.060 0.000 0.217 129 G C 1.578 176.538 174.900 0.101 0.000 1.168 129 G CA 1.272 46.392 45.100 0.033 0.000 0.771 129 G HN 0.542 nan 8.290 nan 0.000 0.551 130 Y N 1.945 122.245 120.300 -0.000 0.000 2.181 130 Y HA -0.008 4.578 4.550 0.059 0.000 0.288 130 Y C 2.975 178.939 175.900 0.106 0.000 1.146 130 Y CA 1.468 59.603 58.100 0.060 0.000 1.164 130 Y CB -0.318 38.128 38.460 -0.023 0.000 0.982 130 Y HN 0.262 nan 8.280 nan 0.000 0.515 131 A N -0.519 122.366 122.820 0.107 0.000 1.858 131 A HA -0.231 4.125 4.320 0.060 0.000 0.216 131 A C 1.942 179.627 177.584 0.167 0.000 1.190 131 A CA 2.003 54.074 52.037 0.057 0.000 0.617 131 A CB -1.327 17.663 19.000 -0.016 0.000 0.827 131 A HN 0.737 nan 8.150 nan 0.000 0.443 132 H N -1.650 117.488 119.070 0.113 0.000 2.387 132 H HA -0.173 4.416 4.556 0.056 0.000 0.299 132 H C 2.338 177.700 175.328 0.056 0.000 1.099 132 H CA 1.378 57.501 56.048 0.125 0.000 1.315 132 H CB 0.095 29.922 29.762 0.109 0.000 1.380 132 H HN 0.579 nan 8.280 nan 0.000 0.513 133 Q N 0.937 120.817 119.800 0.133 0.000 2.181 133 Q HA -0.164 4.213 4.340 0.060 0.000 0.205 133 Q C 0.825 176.723 176.000 -0.170 0.000 0.980 133 Q CA 1.614 57.393 55.803 -0.040 0.000 0.862 133 Q CB -0.013 28.661 28.738 -0.108 0.000 0.905 133 Q HN 0.602 nan 8.270 nan 0.000 0.429 134 H N -0.114 118.880 119.070 -0.127 0.000 2.519 134 H HA 0.288 4.879 4.556 0.058 0.000 0.289 134 H C -0.406 174.913 175.328 -0.015 0.000 1.040 134 H CA 0.307 56.285 56.048 -0.117 0.000 1.165 134 H CB 0.244 29.887 29.762 -0.198 0.000 1.462 134 H HN 0.246 nan 8.280 nan 0.000 0.555 135 N N -0.025 118.764 118.700 0.147 0.000 2.754 135 N HA -0.153 4.624 4.740 0.060 0.000 0.248 135 N C -1.059 174.634 175.510 0.304 0.000 1.093 135 N CA 0.571 53.753 53.050 0.219 0.000 0.699 135 N CB -1.597 36.930 38.487 0.067 0.000 1.016 135 N HN 0.128 nan 8.380 nan 0.000 0.552 136 V N 0.072 120.130 119.914 0.241 0.000 2.417 136 V HA 0.740 4.897 4.120 0.060 0.000 0.291 136 V C 0.721 176.783 176.094 -0.053 0.000 1.024 136 V CA -0.822 61.509 62.300 0.051 0.000 0.861 136 V CB 1.797 33.635 31.823 0.025 0.000 0.985 136 V HN 0.383 nan 8.190 nan 0.000 0.436 137 A N 4.820 127.365 122.820 -0.458 0.000 2.322 137 A HA 0.753 5.110 4.320 0.060 0.000 0.269 137 A C -0.426 177.082 177.584 -0.126 0.000 1.094 137 A CA -0.354 51.367 52.037 -0.528 0.000 0.807 137 A CB 0.896 19.366 19.000 -0.884 0.000 1.047 137 A HN 0.690 nan 8.150 nan 0.000 0.487 138 V N 2.754 122.671 119.914 0.006 0.000 2.409 138 V HA 0.305 4.462 4.120 0.060 0.000 0.291 138 V C -0.275 175.850 176.094 0.052 0.000 1.020 138 V CA -0.175 62.145 62.300 0.032 0.000 0.848 138 V CB 1.351 33.186 31.823 0.021 0.000 0.990 138 V HN 0.699 nan 8.190 nan 0.000 0.430 139 I N 5.456 126.062 120.570 0.059 0.000 2.304 139 I HA 0.385 4.591 4.170 0.060 0.000 0.291 139 I C 0.043 176.208 176.117 0.079 0.000 1.018 139 I CA -0.002 61.343 61.300 0.076 0.000 1.260 139 I CB 1.205 39.266 38.000 0.102 0.000 1.390 139 I HN 0.557 nan 8.210 nan 0.000 0.475 140 M N 6.988 126.622 119.600 0.057 0.000 2.209 140 M HA 0.356 4.872 4.480 0.060 0.000 0.355 140 M C -0.159 176.152 176.300 0.018 0.000 1.171 140 M CA -0.072 55.252 55.300 0.039 0.000 1.069 140 M CB 1.089 33.694 32.600 0.009 0.000 1.622 140 M HN 0.700 nan 8.290 nan 0.000 0.459 141 S N 4.181 119.897 115.700 0.026 0.000 2.634 141 S HA 0.684 5.191 4.470 0.060 0.000 0.296 141 S C -1.086 173.469 174.600 -0.076 0.000 1.104 141 S CA -0.922 57.258 58.200 -0.033 0.000 0.920 141 S CB 2.013 65.254 63.200 0.069 0.000 1.111 141 S HN 0.868 nan 8.310 nan 0.000 0.493 142 N N 0.341 118.881 118.700 -0.268 0.000 2.452 142 N HA 0.306 5.082 4.740 0.060 0.000 0.277 142 N C -2.289 172.958 175.510 -0.439 0.000 1.078 142 N CA -0.272 52.688 53.050 -0.150 0.000 0.947 142 N CB 1.627 40.089 38.487 -0.041 0.000 1.655 142 N HN 0.859 nan 8.380 nan 0.000 0.490 143 H N 0.427 119.500 119.070 0.005 0.000 2.717 143 H HA 0.373 4.967 4.556 0.064 0.000 0.366 143 H C -1.298 173.973 175.328 -0.096 0.000 1.132 143 H CA -0.601 55.363 56.048 -0.139 0.000 1.180 143 H CB 2.050 31.720 29.762 -0.152 0.000 1.678 143 H HN 0.320 nan 8.280 nan 0.000 0.537 144 D N 2.489 122.818 120.400 -0.117 0.000 2.421 144 D HA 0.118 4.794 4.640 0.060 0.000 0.254 144 D C -0.426 175.746 176.300 -0.214 0.000 1.238 144 D CA -0.401 53.564 54.000 -0.058 0.000 0.919 144 D CB 0.477 41.264 40.800 -0.022 0.000 1.152 144 D HN 0.418 nan 8.370 nan 0.000 0.552 145 F N 1.419 121.250 119.950 -0.197 0.000 2.797 145 F HA 0.125 4.690 4.527 0.063 0.000 0.302 145 F C 1.390 176.751 175.800 -0.733 0.000 1.130 145 F CA 0.540 58.261 58.000 -0.466 0.000 1.387 145 F CB 0.342 38.994 39.000 -0.579 0.000 1.107 145 F HN 0.506 nan 8.300 nan 0.000 0.577 146 H N -1.497 117.646 119.070 0.121 0.000 3.255 146 H HA 0.219 4.813 4.556 0.062 0.000 0.256 146 H C 0.214 175.560 175.328 0.031 0.000 1.049 146 H CA -0.153 55.939 56.048 0.073 0.000 1.202 146 H CB 0.564 30.365 29.762 0.065 0.000 1.497 146 H HN 0.005 nan 8.280 nan 0.000 0.503 147 K N -0.492 119.952 120.400 0.074 0.000 2.548 147 K HA 0.493 4.849 4.320 0.060 0.000 0.282 147 K C -1.372 175.227 176.600 -0.001 0.000 1.006 147 K CA -0.953 55.357 56.287 0.037 0.000 0.892 147 K CB 1.829 34.357 32.500 0.046 0.000 1.499 147 K HN -0.224 nan 8.250 nan 0.000 0.433 148 T N 2.914 117.464 114.554 -0.006 0.000 2.756 148 T HA 0.380 4.766 4.350 0.060 0.000 0.290 148 T C -2.473 172.222 174.700 -0.008 0.000 0.985 148 T CA -1.245 60.844 62.100 -0.019 0.000 0.955 148 T CB 1.185 70.039 68.868 -0.025 0.000 0.930 148 T HN 0.391 nan 8.240 nan 0.000 0.451 149 P HA 0.369 nan 4.420 nan 0.000 0.272 149 P C -0.430 176.870 177.300 0.000 0.000 1.240 149 P CA -0.615 62.486 63.100 0.001 0.000 0.791 149 P CB 0.353 32.058 31.700 0.009 0.000 0.978 150 A N 1.167 123.990 122.820 0.004 0.000 2.520 150 A HA 0.310 4.666 4.320 0.060 0.000 0.235 150 A C 1.700 179.288 177.584 0.008 0.000 1.065 150 A CA 0.465 52.505 52.037 0.005 0.000 0.764 150 A CB -0.634 18.371 19.000 0.008 0.000 1.002 150 A HN 0.604 nan 8.150 nan 0.000 0.502 151 A N 1.423 124.247 122.820 0.007 0.000 1.917 151 A HA -0.187 4.169 4.320 0.060 0.000 0.219 151 A C 1.716 179.315 177.584 0.025 0.000 1.182 151 A CA 2.307 54.351 52.037 0.012 0.000 0.633 151 A CB -0.710 18.297 19.000 0.011 0.000 0.819 151 A HN 0.904 nan 8.150 nan 0.000 0.448 152 E N -0.277 119.939 120.200 0.028 0.000 2.077 152 E HA -0.181 4.205 4.350 0.060 0.000 0.193 152 E C 1.915 178.532 176.600 0.028 0.000 0.989 152 E CA 1.427 57.848 56.400 0.036 0.000 0.800 152 E CB -0.257 29.462 29.700 0.032 0.000 0.746 152 E HN 0.756 nan 8.360 nan 0.000 0.452 153 E N 0.923 121.137 120.200 0.024 0.000 2.072 153 E HA -0.119 4.267 4.350 0.060 0.000 0.191 153 E C 1.827 178.444 176.600 0.029 0.000 0.985 153 E CA 1.003 57.419 56.400 0.027 0.000 0.801 153 E CB -0.235 29.481 29.700 0.026 0.000 0.750 153 E HN 0.318 nan 8.360 nan 0.000 0.452 154 I N -0.221 120.363 120.570 0.022 0.000 2.163 154 I HA -0.276 3.930 4.170 0.060 0.000 0.243 154 I C 2.251 178.379 176.117 0.017 0.000 1.085 154 I CA 0.967 62.277 61.300 0.016 0.000 1.347 154 I CB -0.363 37.640 38.000 0.006 0.000 1.044 154 I HN 0.049 nan 8.210 nan 0.000 0.408 155 V N 0.496 120.427 119.914 0.029 0.000 2.287 155 V HA -0.334 3.823 4.120 0.060 0.000 0.248 155 V C 2.468 178.550 176.094 -0.019 0.000 1.053 155 V CA 1.941 64.264 62.300 0.040 0.000 1.027 155 V CB -0.829 31.051 31.823 0.095 0.000 0.646 155 V HN 0.479 nan 8.190 nan 0.000 0.447 156 Q N -0.425 119.359 119.800 -0.025 0.000 2.077 156 Q HA -0.254 4.122 4.340 0.060 0.000 0.206 156 Q C 2.513 178.486 176.000 -0.046 0.000 0.989 156 Q CA 1.969 57.739 55.803 -0.055 0.000 0.853 156 Q CB -0.275 28.456 28.738 -0.012 0.000 0.907 156 Q HN 0.595 nan 8.270 nan 0.000 0.418 157 R N 0.246 120.741 120.500 -0.009 0.000 2.073 157 R HA -0.114 4.262 4.340 0.060 0.000 0.234 157 R C 2.399 178.663 176.300 -0.060 0.000 1.134 157 R CA 1.181 57.267 56.100 -0.024 0.000 0.952 157 R CB -0.431 29.881 30.300 0.020 0.000 0.850 157 R HN 0.237 nan 8.270 nan 0.000 0.433 158 L N 0.344 121.545 121.223 -0.037 0.000 2.042 158 L HA -0.200 4.177 4.340 0.060 0.000 0.210 158 L C 2.625 179.471 176.870 -0.040 0.000 1.076 158 L CA 1.501 56.325 54.840 -0.028 0.000 0.749 158 L CB -0.403 41.660 42.059 0.007 0.000 0.893 158 L HN 0.162 nan 8.230 nan 0.000 0.432 159 R N 0.013 120.466 120.500 -0.077 0.000 2.081 159 R HA -0.205 4.172 4.340 0.060 0.000 0.235 159 R C 2.345 178.590 176.300 -0.093 0.000 1.131 159 R CA 1.482 57.508 56.100 -0.125 0.000 0.960 159 R CB -0.303 29.824 30.300 -0.287 0.000 0.856 159 R HN 0.286 nan 8.270 nan 0.000 0.436 160 K N 0.870 121.215 120.400 -0.091 0.000 2.057 160 K HA -0.134 4.222 4.320 0.060 0.000 0.207 160 K C 2.104 178.658 176.600 -0.077 0.000 1.049 160 K CA 1.441 57.679 56.287 -0.082 0.000 0.931 160 K CB 0.009 32.452 32.500 -0.095 0.000 0.714 160 K HN 0.077 nan 8.250 nan 0.000 0.440 161 M N 0.700 120.250 119.600 -0.082 0.000 2.108 161 M HA -0.248 4.269 4.480 0.060 0.000 0.261 161 M C 2.271 178.562 176.300 -0.015 0.000 1.066 161 M CA 1.811 57.076 55.300 -0.058 0.000 1.107 161 M CB -0.272 32.297 32.600 -0.052 0.000 1.356 161 M HN 0.214 nan 8.290 nan 0.000 0.406 162 Q N 0.137 119.934 119.800 -0.005 0.000 2.050 162 Q HA -0.201 4.175 4.340 0.060 0.000 0.202 162 Q C 1.920 177.932 176.000 0.020 0.000 0.980 162 Q CA 1.547 57.363 55.803 0.022 0.000 0.840 162 Q CB -0.304 28.452 28.738 0.029 0.000 0.898 162 Q HN 0.599 nan 8.270 nan 0.000 0.424 163 E N 0.745 120.943 120.200 -0.003 0.000 2.114 163 E HA -0.195 4.191 4.350 0.060 0.000 0.199 163 E C 1.789 178.395 176.600 0.010 0.000 1.008 163 E CA 0.993 57.393 56.400 -0.001 0.000 0.810 163 E CB -0.135 29.553 29.700 -0.020 0.000 0.739 163 E HN 0.322 nan 8.360 nan 0.000 0.456 164 L N -0.631 120.593 121.223 0.001 0.000 2.610 164 L HA 0.079 4.455 4.340 0.060 0.000 0.232 164 L C 1.346 178.235 176.870 0.032 0.000 1.149 164 L CA 0.441 55.284 54.840 0.005 0.000 0.872 164 L CB -0.047 41.999 42.059 -0.021 0.000 0.992 164 L HN 0.377 nan 8.230 nan 0.000 0.447 165 G N -0.191 108.646 108.800 0.062 0.000 2.141 165 G HA2 -0.236 3.760 3.960 0.060 0.000 0.231 165 G HA3 -0.236 3.760 3.960 0.060 0.000 0.231 165 G C 0.423 175.424 174.900 0.168 0.000 0.984 165 G CA -0.120 45.058 45.100 0.131 0.000 0.660 165 G HN 0.474 nan 8.290 nan 0.000 0.525 166 A N 0.268 123.146 122.820 0.096 0.000 2.540 166 A HA 0.446 4.802 4.320 0.060 0.000 0.239 166 A C 1.299 178.967 177.584 0.139 0.000 1.061 166 A CA 1.050 53.147 52.037 0.099 0.000 0.758 166 A CB 0.256 19.287 19.000 0.051 0.000 0.991 166 A HN 0.305 nan 8.150 nan 0.000 0.502 167 D N 0.986 121.486 120.400 0.166 0.000 2.194 167 D HA 0.043 4.719 4.640 0.060 0.000 0.204 167 D C 0.151 176.512 176.300 0.102 0.000 0.964 167 D CA 1.480 55.571 54.000 0.152 0.000 0.846 167 D CB 0.157 41.049 40.800 0.154 0.000 0.962 167 D HN 0.573 nan 8.370 nan 0.000 0.490 168 I N 1.487 122.106 120.570 0.082 0.000 2.540 168 I HA 0.185 4.391 4.170 0.060 0.000 0.280 168 I C -2.739 173.413 176.117 0.059 0.000 1.083 168 I CA -1.981 59.360 61.300 0.069 0.000 1.080 168 I CB 2.696 40.734 38.000 0.064 0.000 1.205 168 I HN -0.404 nan 8.210 nan 0.000 0.459 169 P HA 0.109 nan 4.420 nan 0.000 0.268 169 P C -0.878 176.437 177.300 0.026 0.000 1.204 169 P CA -0.083 63.033 63.100 0.026 0.000 0.768 169 P CB 0.639 32.351 31.700 0.020 0.000 0.842 170 K N 3.498 123.898 120.400 0.001 0.000 2.482 170 K HA 0.650 5.006 4.320 0.060 0.000 0.251 170 K C -1.746 174.795 176.600 -0.098 0.000 0.936 170 K CA -0.783 55.498 56.287 -0.009 0.000 0.791 170 K CB 1.490 34.012 32.500 0.038 0.000 1.213 170 K HN 0.400 nan 8.250 nan 0.000 0.428 171 I N 2.606 123.112 120.570 -0.107 0.000 2.619 171 I HA 0.599 4.805 4.170 0.060 0.000 0.292 171 I C -1.725 174.279 176.117 -0.189 0.000 1.100 171 I CA -0.503 60.690 61.300 -0.177 0.000 1.043 171 I CB 2.062 39.999 38.000 -0.105 0.000 1.239 171 I HN 0.808 nan 8.210 nan 0.000 0.420 172 A N 7.327 129.971 122.820 -0.292 0.000 2.356 172 A HA 0.800 5.156 4.320 0.060 0.000 0.310 172 A C -1.220 176.202 177.584 -0.270 0.000 1.075 172 A CA -0.471 51.410 52.037 -0.260 0.000 0.746 172 A CB 1.514 20.342 19.000 -0.286 0.000 1.221 172 A HN 0.807 nan 8.150 nan 0.000 0.443 173 V N -0.103 119.685 119.914 -0.210 0.000 3.040 173 V HA 0.893 5.049 4.120 0.060 0.000 0.312 173 V C -0.540 175.450 176.094 -0.173 0.000 1.115 173 V CA -1.019 61.171 62.300 -0.183 0.000 0.998 173 V CB 1.887 33.647 31.823 -0.105 0.000 1.042 173 V HN 0.994 nan 8.190 nan 0.000 0.433 174 M N 5.175 124.688 119.600 -0.144 0.000 2.101 174 M HA 0.661 5.177 4.480 0.060 0.000 0.340 174 M C -2.771 173.501 176.300 -0.047 0.000 1.057 174 M CA -2.421 52.819 55.300 -0.099 0.000 0.984 174 M CB 1.610 34.155 32.600 -0.091 0.000 1.560 174 M HN 0.619 nan 8.290 nan 0.000 0.435 175 P HA 0.179 nan 4.420 nan 0.000 0.279 175 P C -1.020 176.278 177.300 -0.004 0.000 1.239 175 P CA 0.030 63.117 63.100 -0.021 0.000 0.789 175 P CB 0.885 32.571 31.700 -0.023 0.000 0.933 176 Q N 0.265 120.066 119.800 0.001 0.000 2.317 176 Q HA 0.119 4.495 4.340 0.060 0.000 0.220 176 Q C 0.562 176.565 176.000 0.005 0.000 0.873 176 Q CA 0.564 56.373 55.803 0.010 0.000 0.936 176 Q CB 0.590 29.338 28.738 0.016 0.000 1.105 176 Q HN 0.641 nan 8.270 nan 0.000 0.520 177 T N -4.116 110.437 114.554 -0.002 0.000 2.812 177 T HA 0.352 4.738 4.350 0.060 0.000 0.294 177 T C 0.251 174.946 174.700 -0.009 0.000 1.159 177 T CA -0.885 61.213 62.100 -0.003 0.000 1.008 177 T CB 1.649 70.514 68.868 -0.004 0.000 1.289 177 T HN -0.189 nan 8.240 nan 0.000 0.514 178 K N 0.154 120.549 120.400 -0.009 0.000 2.148 178 K HA 0.077 4.433 4.320 0.060 0.000 0.204 178 K C 2.507 179.094 176.600 -0.022 0.000 1.050 178 K CA 1.219 57.497 56.287 -0.014 0.000 0.942 178 K CB -0.516 31.977 32.500 -0.011 0.000 0.724 178 K HN 0.664 nan 8.250 nan 0.000 0.446 179 A N 1.900 124.709 122.820 -0.019 0.000 1.940 179 A HA -0.226 4.131 4.320 0.060 0.000 0.219 179 A C 1.516 179.083 177.584 -0.029 0.000 1.176 179 A CA 1.911 53.934 52.037 -0.023 0.000 0.631 179 A CB -0.424 18.567 19.000 -0.016 0.000 0.814 179 A HN 0.176 nan 8.150 nan 0.000 0.446 180 D N -0.266 120.119 120.400 -0.025 0.000 2.149 180 D HA -0.109 4.567 4.640 0.060 0.000 0.198 180 D C 2.026 178.302 176.300 -0.041 0.000 0.990 180 D CA 1.397 55.380 54.000 -0.028 0.000 0.839 180 D CB -0.317 40.470 40.800 -0.021 0.000 0.948 180 D HN 0.260 nan 8.370 nan 0.000 0.460 181 V N 0.890 120.778 119.914 -0.044 0.000 2.358 181 V HA -0.200 3.956 4.120 0.060 0.000 0.246 181 V C 2.599 178.642 176.094 -0.084 0.000 1.047 181 V CA 1.080 63.346 62.300 -0.057 0.000 1.035 181 V CB -0.471 31.322 31.823 -0.050 0.000 0.658 181 V HN 0.208 nan 8.190 nan 0.000 0.452 182 L N -0.310 120.863 121.223 -0.083 0.000 2.141 182 L HA -0.146 4.230 4.340 0.060 0.000 0.209 182 L C 2.600 179.411 176.870 -0.098 0.000 1.094 182 L CA 1.644 56.417 54.840 -0.112 0.000 0.763 182 L CB -1.088 40.918 42.059 -0.089 0.000 0.908 182 L HN 0.334 nan 8.230 nan 0.000 0.437 183 T N 0.469 114.984 114.554 -0.065 0.000 2.746 183 T HA -0.168 4.218 4.350 0.060 0.000 0.267 183 T C 1.901 176.571 174.700 -0.051 0.000 1.039 183 T CA 1.076 63.147 62.100 -0.048 0.000 1.142 183 T CB -0.141 68.708 68.868 -0.032 0.000 0.866 183 T HN 0.186 nan 8.240 nan 0.000 0.444 184 L N 0.944 122.131 121.223 -0.060 0.000 2.056 184 L HA 0.028 4.405 4.340 0.060 0.000 0.207 184 L C 2.159 178.987 176.870 -0.071 0.000 1.078 184 L CA 1.680 56.486 54.840 -0.056 0.000 0.749 184 L CB -0.970 41.054 42.059 -0.057 0.000 0.901 184 L HN 0.331 nan 8.230 nan 0.000 0.433 185 L N -0.446 120.699 121.223 -0.130 0.000 2.046 185 L HA -0.207 4.169 4.340 0.060 0.000 0.208 185 L C 2.497 179.280 176.870 -0.145 0.000 1.077 185 L CA 1.603 56.316 54.840 -0.212 0.000 0.747 185 L CB -1.003 40.777 42.059 -0.464 0.000 0.896 185 L HN 0.237 nan 8.230 nan 0.000 0.432 186 T N 0.042 114.529 114.554 -0.110 0.000 2.684 186 T HA -0.223 4.163 4.350 0.060 0.000 0.267 186 T C 2.024 176.723 174.700 -0.001 0.000 1.036 186 T CA 1.519 63.591 62.100 -0.046 0.000 1.148 186 T CB -0.249 68.597 68.868 -0.037 0.000 0.863 186 T HN 0.469 nan 8.240 nan 0.000 0.436 187 A N 1.183 124.003 122.820 -0.001 0.000 1.902 187 A HA -0.140 4.216 4.320 0.060 0.000 0.217 187 A C 2.556 180.166 177.584 0.043 0.000 1.181 187 A CA 2.192 54.244 52.037 0.025 0.000 0.623 187 A CB -1.247 17.761 19.000 0.013 0.000 0.818 187 A HN 0.506 nan 8.150 nan 0.000 0.443 188 T N -0.302 114.272 114.554 0.035 0.000 2.708 188 T HA -0.130 4.256 4.350 0.060 0.000 0.266 188 T C 1.887 176.640 174.700 0.089 0.000 1.037 188 T CA 1.629 63.767 62.100 0.063 0.000 1.146 188 T CB -0.548 68.362 68.868 0.069 0.000 0.865 188 T HN 0.153 nan 8.240 nan 0.000 0.435 189 V N 1.663 121.637 119.914 0.099 0.000 2.295 189 V HA -0.195 3.961 4.120 0.060 0.000 0.246 189 V C 2.545 178.683 176.094 0.073 0.000 1.049 189 V CA 1.759 64.129 62.300 0.117 0.000 1.024 189 V CB -0.642 31.270 31.823 0.148 0.000 0.648 189 V HN 0.553 nan 8.190 nan 0.000 0.447 190 E N -0.564 119.673 120.200 0.062 0.000 2.077 190 E HA -0.295 4.091 4.350 0.060 0.000 0.193 190 E C 2.107 178.747 176.600 0.066 0.000 0.989 190 E CA 1.715 58.145 56.400 0.049 0.000 0.800 190 E CB -0.271 29.466 29.700 0.062 0.000 0.746 190 E HN 0.494 nan 8.360 nan 0.000 0.452 191 M N 1.020 120.689 119.600 0.115 0.000 2.086 191 M HA -0.202 4.314 4.480 0.060 0.000 0.261 191 M C 2.058 178.427 176.300 0.115 0.000 1.067 191 M CA 1.643 57.046 55.300 0.173 0.000 1.116 191 M CB -0.106 32.576 32.600 0.137 0.000 1.348 191 M HN -0.116 nan 8.290 nan 0.000 0.407 192 Q N 0.279 120.127 119.800 0.080 0.000 2.045 192 Q HA -0.275 4.101 4.340 0.060 0.000 0.206 192 Q C 2.184 178.198 176.000 0.023 0.000 0.991 192 Q CA 2.431 58.269 55.803 0.058 0.000 0.851 192 Q CB -0.722 28.051 28.738 0.059 0.000 0.911 192 Q HN 0.800 nan 8.270 nan 0.000 0.418 193 E N 0.026 120.226 120.200 0.001 0.000 2.072 193 E HA -0.138 4.249 4.350 0.060 0.000 0.190 193 E C 1.940 178.472 176.600 -0.113 0.000 0.982 193 E CA 0.721 57.097 56.400 -0.040 0.000 0.803 193 E CB 0.186 29.865 29.700 -0.035 0.000 0.755 193 E HN 0.217 nan 8.360 nan 0.000 0.453 194 R N -1.611 118.762 120.500 -0.212 0.000 2.128 194 R HA 0.027 4.403 4.340 0.060 0.000 0.211 194 R C 1.125 177.060 176.300 -0.609 0.000 1.067 194 R CA 0.906 56.697 56.100 -0.514 0.000 1.010 194 R CB 0.298 30.073 30.300 -0.875 0.000 0.922 194 R HN 0.264 nan 8.270 nan 0.000 0.457 195 Y N -0.965 119.348 120.300 0.022 0.000 2.435 195 Y HA 0.409 4.990 4.550 0.052 0.000 0.270 195 Y C 0.484 176.398 175.900 0.023 0.000 1.093 195 Y CA -0.768 57.345 58.100 0.021 0.000 1.226 195 Y CB 0.296 38.768 38.460 0.020 0.000 1.289 195 Y HN -0.104 nan 8.280 nan 0.000 0.529 196 A N 1.593 124.510 122.820 0.162 0.000 2.488 196 A HA 0.313 4.669 4.320 0.060 0.000 0.249 196 A C 0.135 177.768 177.584 0.081 0.000 1.083 196 A CA 0.613 52.718 52.037 0.112 0.000 0.768 196 A CB -0.231 18.822 19.000 0.089 0.000 1.017 196 A HN 0.438 nan 8.150 nan 0.000 0.496 197 D N 0.585 121.030 120.400 0.076 0.000 2.620 197 D HA 0.191 4.867 4.640 0.060 0.000 0.260 197 D C 0.171 176.506 176.300 0.059 0.000 1.367 197 D CA -0.268 53.769 54.000 0.060 0.000 0.805 197 D CB -0.071 40.764 40.800 0.058 0.000 1.096 197 D HN 0.709 nan 8.370 nan 0.000 0.488 198 R N -1.935 118.604 120.500 0.064 0.000 2.728 198 R HA 0.579 4.956 4.340 0.060 0.000 0.274 198 R C -3.392 172.947 176.300 0.065 0.000 1.030 198 R CA -1.655 54.485 56.100 0.067 0.000 0.876 198 R CB -0.105 30.239 30.300 0.074 0.000 1.259 198 R HN -0.289 nan 8.270 nan 0.000 0.468 199 P HA 0.214 nan 4.420 nan 0.000 0.271 199 P C -0.539 176.799 177.300 0.063 0.000 1.218 199 P CA -0.284 62.853 63.100 0.062 0.000 0.780 199 P CB 0.444 32.181 31.700 0.062 0.000 0.901 200 I N -1.127 119.480 120.570 0.062 0.000 2.730 200 I HA 0.629 4.835 4.170 0.060 0.000 0.298 200 I C -1.070 175.086 176.117 0.065 0.000 1.089 200 I CA -1.326 60.011 61.300 0.061 0.000 1.041 200 I CB 2.298 40.334 38.000 0.060 0.000 1.235 200 I HN 0.097 nan 8.210 nan 0.000 0.423 201 I N 3.998 124.607 120.570 0.066 0.000 2.436 201 I HA 0.505 4.712 4.170 0.060 0.000 0.289 201 I C -0.319 175.836 176.117 0.064 0.000 1.010 201 I CA -0.325 61.025 61.300 0.083 0.000 1.098 201 I CB 2.238 40.310 38.000 0.120 0.000 1.266 201 I HN 0.817 nan 8.210 nan 0.000 0.434 202 T N 4.926 119.519 114.554 0.065 0.000 2.903 202 T HA 0.845 5.231 4.350 0.060 0.000 0.299 202 T C -0.702 174.019 174.700 0.036 0.000 1.093 202 T CA -0.824 61.294 62.100 0.030 0.000 1.002 202 T CB 2.267 71.148 68.868 0.022 0.000 1.127 202 T HN 0.518 nan 8.240 nan 0.000 0.488 203 M N 0.398 119.994 119.600 -0.006 0.000 2.471 203 M HA 0.599 5.115 4.480 0.060 0.000 0.284 203 M C -1.356 174.912 176.300 -0.054 0.000 1.203 203 M CA -0.760 54.535 55.300 -0.009 0.000 0.915 203 M CB 1.315 33.922 32.600 0.012 0.000 1.734 203 M HN 0.680 nan 8.290 nan 0.000 0.485 204 S N 2.954 118.628 115.700 -0.043 0.000 2.433 204 S HA 0.727 5.233 4.470 0.060 0.000 0.310 204 S C -0.159 174.409 174.600 -0.053 0.000 1.097 204 S CA -0.627 57.538 58.200 -0.058 0.000 1.103 204 S CB 0.530 63.701 63.200 -0.047 0.000 0.992 204 S HN 0.747 nan 8.310 nan 0.000 0.469 205 M N 3.470 123.022 119.600 -0.080 0.000 2.103 205 M HA 0.335 4.852 4.480 0.060 0.000 0.291 205 M C 0.736 177.020 176.300 -0.026 0.000 1.216 205 M CA 0.183 55.445 55.300 -0.063 0.000 1.132 205 M CB 0.497 33.036 32.600 -0.102 0.000 1.396 205 M HN 1.075 nan 8.290 nan 0.000 0.479 206 S N -0.748 114.950 115.700 -0.004 0.000 3.832 206 S HA -0.167 4.339 4.470 0.060 0.000 0.719 206 S C 0.359 174.965 174.600 0.010 0.000 1.382 206 S CA 0.523 58.729 58.200 0.009 0.000 1.406 206 S CB -0.443 62.762 63.200 0.008 0.000 0.425 206 S HN 0.993 nan 8.310 nan 0.000 0.834 207 K N 0.433 120.841 120.400 0.013 0.000 2.074 207 K HA -0.150 4.207 4.320 0.060 0.000 0.209 207 K C 2.092 178.697 176.600 0.009 0.000 1.048 207 K CA 2.318 58.613 56.287 0.013 0.000 0.926 207 K CB -0.991 31.517 32.500 0.014 0.000 0.713 207 K HN 0.729 nan 8.250 nan 0.000 0.444 208 T N -0.390 114.167 114.554 0.005 0.000 2.788 208 T HA -0.102 4.284 4.350 0.060 0.000 0.268 208 T C 1.600 176.298 174.700 -0.004 0.000 1.044 208 T CA 1.418 63.519 62.100 0.001 0.000 1.139 208 T CB -0.239 68.628 68.868 -0.002 0.000 0.867 208 T HN 0.496 nan 8.240 nan 0.000 0.454 209 G N 0.354 109.150 108.800 -0.006 0.000 2.985 209 G HA2 0.137 4.133 3.960 0.060 0.000 0.209 209 G HA3 0.137 4.133 3.960 0.060 0.000 0.209 209 G C 1.471 176.372 174.900 0.002 0.000 1.165 209 G CA -0.157 44.936 45.100 -0.011 0.000 0.776 209 G HN 0.371 nan 8.290 nan 0.000 0.541 210 V N 0.877 120.798 119.914 0.012 0.000 2.380 210 V HA -0.235 3.921 4.120 0.060 0.000 0.251 210 V C 2.620 178.734 176.094 0.032 0.000 1.063 210 V CA 1.608 63.923 62.300 0.024 0.000 1.055 210 V CB -0.319 31.520 31.823 0.026 0.000 0.657 210 V HN 0.432 nan 8.190 nan 0.000 0.455 211 I N 1.032 121.619 120.570 0.027 0.000 2.423 211 I HA -0.218 3.989 4.170 0.060 0.000 0.254 211 I C 2.619 178.769 176.117 0.055 0.000 1.151 211 I CA 1.914 63.240 61.300 0.042 0.000 1.421 211 I CB -0.376 37.644 38.000 0.033 0.000 1.079 211 I HN 0.490 nan 8.210 nan 0.000 0.431 212 S N -0.046 115.672 115.700 0.031 0.000 2.474 212 S HA -0.138 4.368 4.470 0.060 0.000 0.235 212 S C 2.038 176.679 174.600 0.069 0.000 0.997 212 S CA 0.680 58.903 58.200 0.038 0.000 0.949 212 S CB -0.547 62.656 63.200 0.004 0.000 0.766 212 S HN 0.526 nan 8.310 nan 0.000 0.517 213 R N 0.122 120.662 120.500 0.067 0.000 2.280 213 R HA 0.381 4.757 4.340 0.060 0.000 0.195 213 R C 1.558 177.906 176.300 0.080 0.000 0.935 213 R CA 0.425 56.574 56.100 0.082 0.000 1.033 213 R CB -0.138 30.209 30.300 0.079 0.000 0.964 213 R HN 0.427 nan 8.270 nan 0.000 0.489 214 L N -1.068 120.203 121.223 0.081 0.000 2.500 214 L HA 0.284 4.660 4.340 0.060 0.000 0.219 214 L C 1.602 178.528 176.870 0.094 0.000 1.057 214 L CA 0.175 55.061 54.840 0.078 0.000 0.854 214 L CB 0.178 42.278 42.059 0.068 0.000 1.078 214 L HN 0.007 nan 8.230 nan 0.000 0.480 215 A N 0.218 123.121 122.820 0.138 0.000 2.532 215 A HA 0.365 4.721 4.320 0.060 0.000 0.273 215 A C 1.860 179.555 177.584 0.186 0.000 1.342 215 A CA 0.436 52.582 52.037 0.182 0.000 0.929 215 A CB -0.643 18.562 19.000 0.342 0.000 1.051 215 A HN 0.320 nan 8.150 nan 0.000 0.521 216 G N 0.098 108.978 108.800 0.134 0.000 2.432 216 G HA2 -0.257 3.739 3.960 0.060 0.000 0.219 216 G HA3 -0.257 3.739 3.960 0.060 0.000 0.219 216 G C 1.285 176.225 174.900 0.067 0.000 1.135 216 G CA 1.101 46.270 45.100 0.116 0.000 0.767 216 G HN 0.658 nan 8.290 nan 0.000 0.550 217 E N -0.295 119.928 120.200 0.037 0.000 2.077 217 E HA -0.095 4.292 4.350 0.060 0.000 0.193 217 E C 2.572 179.133 176.600 -0.063 0.000 0.989 217 E CA 1.106 57.511 56.400 0.009 0.000 0.800 217 E CB -0.030 29.688 29.700 0.030 0.000 0.746 217 E HN 0.271 nan 8.360 nan 0.000 0.452 218 V N -0.069 119.750 119.914 -0.159 0.000 2.346 218 V HA -0.154 4.002 4.120 0.060 0.000 0.244 218 V C 1.771 177.622 176.094 -0.405 0.000 1.037 218 V CA 1.451 63.531 62.300 -0.367 0.000 1.029 218 V CB -0.416 31.011 31.823 -0.659 0.000 0.663 218 V HN 0.274 nan 8.190 nan 0.000 0.454 219 F N 0.555 120.515 119.950 0.017 0.000 2.512 219 F HA 0.394 4.953 4.527 0.053 0.000 0.296 219 F C 1.880 177.692 175.800 0.020 0.000 1.110 219 F CA 0.943 58.953 58.000 0.017 0.000 1.446 219 F CB -0.173 38.837 39.000 0.017 0.000 1.092 219 F HN 0.288 nan 8.300 nan 0.000 0.554 220 G N -0.445 108.440 108.800 0.143 0.000 2.164 220 G HA2 -0.176 3.820 3.960 0.060 0.000 0.154 220 G HA3 -0.176 3.820 3.960 0.060 0.000 0.154 220 G C 0.113 175.070 174.900 0.094 0.000 1.014 220 G CA -0.006 45.154 45.100 0.100 0.000 0.683 220 G HN 0.324 nan 8.290 nan 0.000 0.500 221 S N 0.117 115.880 115.700 0.104 0.000 2.499 221 S HA 0.699 5.205 4.470 0.060 0.000 0.279 221 S C 1.404 176.048 174.600 0.074 0.000 1.219 221 S CA 0.800 59.053 58.200 0.089 0.000 1.062 221 S CB 1.323 64.581 63.200 0.097 0.000 0.978 221 S HN 1.448 nan 8.310 nan 0.000 0.489 222 A N 3.743 126.602 122.820 0.064 0.000 2.178 222 A HA 0.677 5.034 4.320 0.060 0.000 0.211 222 A C 0.805 178.410 177.584 0.036 0.000 1.157 222 A CA 0.567 52.634 52.037 0.050 0.000 0.780 222 A CB -0.247 18.782 19.000 0.049 0.000 0.828 222 A HN 1.257 nan 8.150 nan 0.000 0.476 223 A N -2.239 120.605 122.820 0.040 0.000 2.609 223 A HA 0.704 5.060 4.320 0.060 0.000 0.291 223 A C -0.542 177.059 177.584 0.029 0.000 1.096 223 A CA -0.268 51.770 52.037 0.002 0.000 0.684 223 A CB 0.837 19.808 19.000 -0.047 0.000 1.282 223 A HN 0.088 nan 8.150 nan 0.000 0.412 224 T N 0.271 114.812 114.554 -0.023 0.000 2.896 224 T HA 0.672 5.058 4.350 0.060 0.000 0.297 224 T C -1.484 173.184 174.700 -0.053 0.000 1.108 224 T CA -0.105 62.034 62.100 0.065 0.000 1.004 224 T CB 0.745 69.661 68.868 0.079 0.000 1.159 224 T HN 0.373 nan 8.240 nan 0.000 0.499 225 F N 1.099 121.071 119.950 0.036 0.000 2.420 225 F HA 0.701 5.263 4.527 0.059 0.000 0.342 225 F C 0.931 176.739 175.800 0.014 0.000 1.113 225 F CA -0.367 57.650 58.000 0.030 0.000 1.059 225 F CB 1.715 40.737 39.000 0.036 0.000 1.128 225 F HN 0.663 nan 8.300 nan 0.000 0.475 226 G N 0.603 109.474 108.800 0.118 0.000 2.605 226 G HA2 0.731 4.727 3.960 0.060 0.000 0.296 226 G HA3 0.731 4.727 3.960 0.060 0.000 0.296 226 G C -1.937 172.965 174.900 0.004 0.000 1.304 226 G CA -1.019 44.112 45.100 0.052 0.000 0.941 226 G HN 0.830 nan 8.290 nan 0.000 0.475 227 A N 0.095 122.901 122.820 -0.023 0.000 2.330 227 A HA 0.614 4.970 4.320 0.060 0.000 0.327 227 A C 1.024 178.524 177.584 -0.141 0.000 1.155 227 A CA -0.514 51.482 52.037 -0.069 0.000 0.803 227 A CB 1.646 20.636 19.000 -0.016 0.000 1.208 227 A HN 0.946 nan 8.150 nan 0.000 0.477 228 V N 2.179 121.925 119.914 -0.279 0.000 2.515 228 V HA -0.144 4.012 4.120 0.060 0.000 0.250 228 V C 1.397 177.413 176.094 -0.130 0.000 1.058 228 V CA 1.643 63.757 62.300 -0.310 0.000 1.064 228 V CB -1.148 30.273 31.823 -0.671 0.000 0.675 228 V HN 0.835 nan 8.190 nan 0.000 0.461 234 P HA 0.301 nan 4.420 nan 0.000 0.291 234 P C 0.621 177.933 177.300 0.019 0.000 1.388 234 P CA 0.972 64.082 63.100 0.017 0.000 1.061 234 P CB 0.693 32.402 31.700 0.016 0.000 1.534 235 G N -0.310 108.504 108.800 0.022 0.000 3.453 235 G HA2 0.112 4.109 3.960 0.060 0.000 0.263 235 G HA3 0.112 4.109 3.960 0.060 0.000 0.263 235 G C 0.243 175.160 174.900 0.028 0.000 1.060 235 G CA -0.075 45.039 45.100 0.024 0.000 0.793 235 G HN 0.257 nan 8.290 nan 0.000 0.532 236 Q N -0.049 119.768 119.800 0.028 0.000 2.226 236 Q HA 0.627 5.003 4.340 0.060 0.000 0.256 236 Q C -1.178 174.840 176.000 0.029 0.000 0.962 236 Q CA -0.644 55.179 55.803 0.033 0.000 0.887 236 Q CB 2.892 31.649 28.738 0.031 0.000 1.282 236 Q HN 0.294 nan 8.270 nan 0.000 0.449 237 I N 0.762 121.352 120.570 0.033 0.000 2.465 237 I HA 0.287 4.493 4.170 0.060 0.000 0.291 237 I C -0.205 175.922 176.117 0.017 0.000 1.014 237 I CA -0.534 60.782 61.300 0.026 0.000 1.093 237 I CB 1.650 39.669 38.000 0.032 0.000 1.267 237 I HN 0.767 nan 8.210 nan 0.000 0.431 238 S N 5.251 120.955 115.700 0.006 0.000 2.573 238 S HA 0.076 4.582 4.470 0.060 0.000 0.277 238 S C 1.125 175.719 174.600 -0.011 0.000 1.346 238 S CA -0.569 57.625 58.200 -0.010 0.000 1.034 238 S CB 1.568 64.762 63.200 -0.011 0.000 0.879 238 S HN 0.559 nan 8.310 nan 0.000 0.528 239 V N 2.882 122.776 119.914 -0.033 0.000 2.392 239 V HA -0.184 3.972 4.120 0.060 0.000 0.249 239 V C 2.935 179.026 176.094 -0.004 0.000 1.059 239 V CA 2.340 64.627 62.300 -0.022 0.000 1.051 239 V CB -1.800 29.995 31.823 -0.047 0.000 0.658 239 V HN 1.036 nan 8.190 nan 0.000 0.455 240 A N -0.144 122.672 122.820 -0.008 0.000 1.902 240 A HA -0.247 4.110 4.320 0.060 0.000 0.217 240 A C 1.999 179.586 177.584 0.004 0.000 1.181 240 A CA 2.058 54.095 52.037 -0.000 0.000 0.623 240 A CB -0.601 18.398 19.000 -0.002 0.000 0.818 240 A HN 0.531 nan 8.150 nan 0.000 0.443 241 D N -0.616 119.787 120.400 0.005 0.000 2.144 241 D HA -0.092 4.584 4.640 0.060 0.000 0.200 241 D C 1.813 178.123 176.300 0.015 0.000 0.978 241 D CA 0.979 54.985 54.000 0.010 0.000 0.833 241 D CB -0.328 40.478 40.800 0.011 0.000 0.961 241 D HN 0.330 nan 8.370 nan 0.000 0.470 242 L N 0.884 122.116 121.223 0.016 0.000 2.027 242 L HA -0.099 4.277 4.340 0.060 0.000 0.206 242 L C 2.229 179.110 176.870 0.019 0.000 1.074 242 L CA 1.555 56.409 54.840 0.022 0.000 0.745 242 L CB -0.427 41.646 42.059 0.025 0.000 0.898 242 L HN -0.187 nan 8.230 nan 0.000 0.433 243 R N -0.691 119.817 120.500 0.013 0.000 2.091 243 R HA -0.136 4.240 4.340 0.060 0.000 0.238 243 R C 2.107 178.412 176.300 0.008 0.000 1.136 243 R CA 2.319 58.423 56.100 0.006 0.000 0.959 243 R CB -1.179 29.123 30.300 0.002 0.000 0.856 243 R HN 0.428 nan 8.270 nan 0.000 0.437 244 T N 0.006 114.566 114.554 0.010 0.000 2.652 244 T HA -0.126 4.260 4.350 0.060 0.000 0.267 244 T C 1.797 176.509 174.700 0.019 0.000 1.039 244 T CA 1.801 63.909 62.100 0.013 0.000 1.153 244 T CB -0.346 68.529 68.868 0.012 0.000 0.863 244 T HN 0.056 nan 8.240 nan 0.000 0.428 245 V N 1.590 121.517 119.914 0.023 0.000 2.295 245 V HA -0.114 4.042 4.120 0.060 0.000 0.246 245 V C 2.530 178.645 176.094 0.036 0.000 1.049 245 V CA 1.467 63.785 62.300 0.029 0.000 1.024 245 V CB -0.808 31.034 31.823 0.032 0.000 0.648 245 V HN 0.432 nan 8.190 nan 0.000 0.447 246 L N -0.203 121.040 121.223 0.034 0.000 2.042 246 L HA -0.194 4.183 4.340 0.060 0.000 0.210 246 L C 2.643 179.545 176.870 0.054 0.000 1.076 246 L CA 1.995 56.860 54.840 0.041 0.000 0.749 246 L CB -1.129 40.945 42.059 0.025 0.000 0.893 246 L HN 0.355 nan 8.230 nan 0.000 0.432 247 T N 0.189 114.764 114.554 0.035 0.000 2.708 247 T HA -0.131 4.255 4.350 0.060 0.000 0.266 247 T C 1.939 176.681 174.700 0.071 0.000 1.037 247 T CA 1.299 63.426 62.100 0.045 0.000 1.146 247 T CB -0.193 68.685 68.868 0.016 0.000 0.865 247 T HN 0.190 nan 8.240 nan 0.000 0.435 248 I N 0.764 121.362 120.570 0.047 0.000 2.208 248 I HA -0.134 4.072 4.170 0.060 0.000 0.245 248 I C 2.045 178.187 176.117 0.042 0.000 1.097 248 I CA 1.311 62.635 61.300 0.039 0.000 1.363 248 I CB -0.308 37.708 38.000 0.028 0.000 1.051 248 I HN 0.210 nan 8.210 nan 0.000 0.413 249 L N -0.658 120.594 121.223 0.049 0.000 2.492 249 L HA -0.048 4.328 4.340 0.060 0.000 0.223 249 L C 1.016 177.912 176.870 0.044 0.000 1.132 249 L CA -0.106 54.755 54.840 0.036 0.000 0.850 249 L CB -0.740 41.340 42.059 0.035 0.000 0.966 249 L HN 0.263 nan 8.230 nan 0.000 0.454 250 H N 0.791 119.854 119.070 -0.011 0.000 2.928 250 H HA 0.112 4.702 4.556 0.056 0.000 0.338 250 H C 0.130 175.447 175.328 -0.018 0.000 1.047 250 H CA 0.377 56.416 56.048 -0.015 0.000 1.435 250 H CB 0.498 30.253 29.762 -0.011 0.000 1.428 250 H HN 0.029 nan 8.280 nan 0.000 0.590 251 Q N 0.000 119.346 119.800 -0.757 0.000 2.315 251 Q HA 0.000 4.376 4.340 0.060 0.000 0.214 251 Q CA 0.000 55.481 55.803 -0.537 0.000 1.022 251 Q CB 0.000 28.567 28.738 -0.284 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481