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 2c1n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKNELVQKA KLAEQAERYD DMAACMKSVT EQGAELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VVSSIEQKTE GAEKKQQMAR EYREKIETEL RDICNDVLSL DATA SEQUENCE LEKFLIPNAS QAESKVFYLK MKGDYYRYLA EVAXXXXXKG IVDQSQQAYQ DATA SEQUENCE EAFEISKKEM QPTHPIRLGL ALNFSVFYYE ILNSPEKACS LAKTAFDEAI DATA SEQUENCE AELDTLSEES YKDSTLIMQL LRDNLTLWTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 D N 0.177 120.568 120.400 -0.015 0.000 2.487 2 D HA 0.390 5.032 4.640 0.002 0.000 0.262 2 D C 0.520 176.808 176.300 -0.019 0.000 1.130 2 D CA -0.689 53.301 54.000 -0.017 0.000 1.038 2 D CB 1.073 41.865 40.800 -0.014 0.000 1.142 2 D HN 0.645 nan 8.370 nan 0.000 0.575 3 K N -0.690 119.697 120.400 -0.021 0.000 2.063 3 K HA -0.188 4.133 4.320 0.002 0.000 0.208 3 K C 1.340 177.930 176.600 -0.016 0.000 1.048 3 K CA 1.310 57.584 56.287 -0.022 0.000 0.928 3 K CB -0.142 32.343 32.500 -0.024 0.000 0.713 3 K HN 0.355 nan 8.250 nan 0.000 0.442 4 N N 0.732 119.424 118.700 -0.013 0.000 2.270 4 N HA -0.115 4.627 4.740 0.002 0.000 0.181 4 N C 1.465 176.969 175.510 -0.009 0.000 1.016 4 N CA 0.904 53.948 53.050 -0.010 0.000 0.870 4 N CB 0.066 38.548 38.487 -0.008 0.000 0.979 4 N HN 0.335 nan 8.380 nan 0.000 0.431 5 E N 0.599 120.793 120.200 -0.011 0.000 2.106 5 E HA -0.031 4.321 4.350 0.002 0.000 0.192 5 E C 1.986 178.579 176.600 -0.012 0.000 0.984 5 E CA 0.416 56.809 56.400 -0.011 0.000 0.806 5 E CB 0.087 29.780 29.700 -0.011 0.000 0.750 5 E HN 0.247 nan 8.360 nan 0.000 0.458 6 L N 0.221 121.437 121.223 -0.013 0.000 1.994 6 L HA -0.204 4.137 4.340 0.002 0.000 0.208 6 L C 2.471 179.336 176.870 -0.008 0.000 1.071 6 L CA 0.861 55.693 54.840 -0.013 0.000 0.745 6 L CB -0.469 41.580 42.059 -0.017 0.000 0.892 6 L HN 0.073 nan 8.230 nan 0.000 0.431 7 V N -0.309 119.602 119.914 -0.006 0.000 2.380 7 V HA -0.300 3.821 4.120 0.002 0.000 0.251 7 V C 2.518 178.612 176.094 -0.001 0.000 1.063 7 V CA 1.651 63.951 62.300 -0.000 0.000 1.055 7 V CB -0.651 31.172 31.823 -0.000 0.000 0.657 7 V HN 0.546 nan 8.190 nan 0.000 0.455 8 Q N -0.116 119.681 119.800 -0.005 0.000 2.245 8 Q HA -0.085 4.257 4.340 0.002 0.000 0.201 8 Q C 2.128 178.122 176.000 -0.010 0.000 0.955 8 Q CA 0.917 56.717 55.803 -0.006 0.000 0.870 8 Q CB -0.356 28.378 28.738 -0.007 0.000 0.945 8 Q HN 0.584 nan 8.270 nan 0.000 0.461 9 K N 0.640 121.032 120.400 -0.013 0.000 2.366 9 K HA 0.083 4.404 4.320 0.002 0.000 0.198 9 K C 1.721 178.308 176.600 -0.022 0.000 1.044 9 K CA 0.669 56.945 56.287 -0.019 0.000 0.973 9 K CB 0.167 32.655 32.500 -0.019 0.000 0.767 9 K HN 0.133 nan 8.250 nan 0.000 0.475 10 A N 1.156 123.969 122.820 -0.012 0.000 1.970 10 A HA -0.083 4.238 4.320 0.002 0.000 0.216 10 A C 1.726 179.307 177.584 -0.005 0.000 1.170 10 A CA 1.028 53.062 52.037 -0.006 0.000 0.645 10 A CB -0.067 18.941 19.000 0.013 0.000 0.816 10 A HN 0.210 nan 8.150 nan 0.000 0.447 11 K N -0.204 120.194 120.400 -0.002 0.000 2.217 11 K HA 0.137 4.458 4.320 0.002 0.000 0.202 11 K C 1.679 178.269 176.600 -0.017 0.000 1.051 11 K CA 0.734 57.022 56.287 0.001 0.000 0.952 11 K CB -0.244 32.259 32.500 0.005 0.000 0.736 11 K HN 0.400 nan 8.250 nan 0.000 0.453 12 L N 0.538 121.745 121.223 -0.026 0.000 2.046 12 L HA -0.181 4.160 4.340 0.002 0.000 0.208 12 L C 2.555 179.384 176.870 -0.070 0.000 1.077 12 L CA 1.183 55.999 54.840 -0.040 0.000 0.747 12 L CB -0.512 41.526 42.059 -0.034 0.000 0.896 12 L HN 0.221 nan 8.230 nan 0.000 0.432 13 A N -0.170 122.600 122.820 -0.084 0.000 1.902 13 A HA -0.260 4.061 4.320 0.002 0.000 0.217 13 A C 2.252 179.699 177.584 -0.229 0.000 1.181 13 A CA 1.838 53.790 52.037 -0.143 0.000 0.623 13 A CB -0.517 18.412 19.000 -0.119 0.000 0.818 13 A HN 0.521 nan 8.150 nan 0.000 0.443 14 E N -0.601 119.508 120.200 -0.151 0.000 2.072 14 E HA -0.236 4.115 4.350 0.002 0.000 0.191 14 E C 1.969 178.491 176.600 -0.130 0.000 0.985 14 E CA 1.246 57.559 56.400 -0.144 0.000 0.801 14 E CB -0.186 29.537 29.700 0.037 0.000 0.750 14 E HN 0.600 nan 8.360 nan 0.000 0.452 15 Q N -0.016 119.738 119.800 -0.077 0.000 2.119 15 Q HA -0.074 4.268 4.340 0.002 0.000 0.201 15 Q C 2.130 178.078 176.000 -0.086 0.000 0.972 15 Q CA 1.265 57.037 55.803 -0.053 0.000 0.847 15 Q CB -0.199 28.520 28.738 -0.031 0.000 0.903 15 Q HN 0.399 nan 8.270 nan 0.000 0.433 16 A N 0.824 123.570 122.820 -0.123 0.000 2.121 16 A HA -0.127 4.194 4.320 0.002 0.000 0.218 16 A C 0.442 177.913 177.584 -0.188 0.000 1.154 16 A CA 0.705 52.664 52.037 -0.130 0.000 0.679 16 A CB -0.186 18.744 19.000 -0.118 0.000 0.795 16 A HN 0.487 nan 8.150 nan 0.000 0.458 17 E N -1.669 118.326 120.200 -0.341 0.000 2.513 17 E HA -0.187 4.164 4.350 0.002 0.000 0.257 17 E C -0.361 175.928 176.600 -0.519 0.000 1.098 17 E CA 0.371 56.463 56.400 -0.513 0.000 0.752 17 E CB -1.322 28.310 29.700 -0.112 0.000 1.324 17 E HN 0.663 nan 8.360 nan 0.000 0.403 18 R N 0.535 120.691 120.500 -0.574 0.000 2.575 18 R HA 0.210 4.552 4.340 0.002 0.000 0.281 18 R C 0.083 176.180 176.300 -0.339 0.000 1.272 18 R CA -0.256 55.654 56.100 -0.318 0.000 1.417 18 R CB 0.316 30.502 30.300 -0.191 0.000 1.121 18 R HN 0.139 nan 8.270 nan 0.000 0.583 19 Y N 0.115 120.393 120.300 -0.036 0.000 2.397 19 Y HA -0.076 4.475 4.550 0.002 0.000 0.292 19 Y C 1.680 177.517 175.900 -0.105 0.000 1.115 19 Y CA 0.632 58.695 58.100 -0.060 0.000 1.208 19 Y CB 0.324 38.755 38.460 -0.048 0.000 1.046 19 Y HN 0.373 nan 8.280 nan 0.000 0.552 20 D N 0.397 120.826 120.400 0.048 0.000 2.123 20 D HA -0.188 4.453 4.640 0.002 0.000 0.196 20 D C 1.456 177.724 176.300 -0.054 0.000 0.992 20 D CA 1.674 55.658 54.000 -0.027 0.000 0.833 20 D CB -0.254 40.542 40.800 -0.007 0.000 0.954 20 D HN 0.339 nan 8.370 nan 0.000 0.455 21 D N 0.352 120.722 120.400 -0.050 0.000 2.084 21 D HA -0.134 4.508 4.640 0.002 0.000 0.194 21 D C 2.081 178.350 176.300 -0.052 0.000 0.990 21 D CA 0.508 54.477 54.000 -0.051 0.000 0.826 21 D CB -0.443 40.321 40.800 -0.060 0.000 0.971 21 D HN 0.200 nan 8.370 nan 0.000 0.453 22 M N 0.302 119.869 119.600 -0.055 0.000 2.202 22 M HA -0.166 4.315 4.480 0.002 0.000 0.262 22 M C 1.764 178.042 176.300 -0.037 0.000 1.063 22 M CA 1.636 56.919 55.300 -0.030 0.000 1.097 22 M CB 0.164 32.767 32.600 0.005 0.000 1.382 22 M HN -0.000 nan 8.290 nan 0.000 0.413 23 A N -0.258 122.493 122.820 -0.115 0.000 1.984 23 A HA 0.229 4.551 4.320 0.002 0.000 0.214 23 A C 2.251 179.767 177.584 -0.114 0.000 1.173 23 A CA 1.062 52.941 52.037 -0.262 0.000 0.673 23 A CB -0.811 17.730 19.000 -0.764 0.000 0.830 23 A HN 0.612 nan 8.150 nan 0.000 0.453 24 A N -0.555 122.220 122.820 -0.076 0.000 1.877 24 A HA -0.187 4.134 4.320 0.002 0.000 0.216 24 A C 2.271 179.851 177.584 -0.006 0.000 1.186 24 A CA 1.718 53.742 52.037 -0.021 0.000 0.620 24 A CB -1.339 17.648 19.000 -0.021 0.000 0.822 24 A HN 0.569 nan 8.150 nan 0.000 0.443 25 C N -0.928 118.363 119.300 -0.015 0.000 2.413 25 C HA -0.134 4.328 4.460 0.002 0.000 0.276 25 C C 2.789 177.779 174.990 0.001 0.000 1.236 25 C CA 1.457 60.469 59.018 -0.010 0.000 1.735 25 C CB -0.977 26.756 27.740 -0.012 0.000 2.031 25 C HN 0.572 nan 8.230 nan 0.000 0.474 26 M N 0.283 119.896 119.600 0.022 0.000 2.506 26 M HA -0.005 4.477 4.480 0.002 0.000 0.260 26 M C 2.059 178.394 176.300 0.057 0.000 1.104 26 M CA 0.976 56.304 55.300 0.048 0.000 1.112 26 M CB -1.214 31.441 32.600 0.093 0.000 1.401 26 M HN 0.455 nan 8.290 nan 0.000 0.473 27 K N 0.171 120.619 120.400 0.081 0.000 2.057 27 K HA -0.068 4.254 4.320 0.002 0.000 0.206 27 K C 1.953 178.526 176.600 -0.044 0.000 1.050 27 K CA 1.406 57.730 56.287 0.061 0.000 0.935 27 K CB 0.280 32.852 32.500 0.121 0.000 0.715 27 K HN 0.165 nan 8.250 nan 0.000 0.439 28 S N 0.557 116.234 115.700 -0.038 0.000 2.368 28 S HA -0.115 4.357 4.470 0.002 0.000 0.225 28 S C 1.986 176.524 174.600 -0.104 0.000 1.030 28 S CA 1.198 59.355 58.200 -0.070 0.000 0.999 28 S CB -0.212 62.963 63.200 -0.041 0.000 0.844 28 S HN 0.090 nan 8.310 nan 0.000 0.459 29 V N 1.967 121.836 119.914 -0.076 0.000 2.231 29 V HA -0.243 3.879 4.120 0.002 0.000 0.248 29 V C 2.603 178.609 176.094 -0.146 0.000 1.054 29 V CA 2.324 64.575 62.300 -0.082 0.000 1.015 29 V CB -1.431 30.367 31.823 -0.040 0.000 0.638 29 V HN 0.511 nan 8.190 nan 0.000 0.444 30 T N -0.386 114.068 114.554 -0.167 0.000 2.684 30 T HA -0.245 4.107 4.350 0.002 0.000 0.267 30 T C 1.661 175.993 174.700 -0.613 0.000 1.036 30 T CA 1.783 63.721 62.100 -0.271 0.000 1.148 30 T CB -0.364 68.388 68.868 -0.193 0.000 0.863 30 T HN 0.598 nan 8.240 nan 0.000 0.436 31 E N 0.895 120.681 120.200 -0.690 0.000 2.515 31 E HA -0.056 4.296 4.350 0.002 0.000 0.201 31 E C 1.723 177.929 176.600 -0.657 0.000 1.071 31 E CA 0.285 56.027 56.400 -1.096 0.000 0.880 31 E CB -0.077 29.315 29.700 -0.512 0.000 0.828 31 E HN 0.562 nan 8.360 nan 0.000 0.540 32 Q N -0.429 119.135 119.800 -0.393 0.000 2.373 32 Q HA 0.027 4.369 4.340 0.002 0.000 0.206 32 Q C 1.135 177.049 176.000 -0.143 0.000 0.942 32 Q CA 0.292 55.976 55.803 -0.198 0.000 0.953 32 Q CB 0.308 28.971 28.738 -0.126 0.000 1.022 32 Q HN 0.422 nan 8.270 nan 0.000 0.502 33 G N 0.630 109.309 108.800 -0.202 0.000 2.216 33 G HA2 -0.378 3.583 3.960 0.002 0.000 0.269 33 G HA3 -0.378 3.583 3.960 0.002 0.000 0.269 33 G C 0.243 175.158 174.900 0.026 0.000 0.981 33 G CA 0.438 45.556 45.100 0.032 0.000 0.658 33 G HN 0.544 nan 8.290 nan 0.000 0.539 34 A N -0.102 122.701 122.820 -0.028 0.000 2.301 34 A HA 0.690 5.011 4.320 0.002 0.000 0.312 34 A C 0.437 178.021 177.584 -0.001 0.000 1.182 34 A CA 0.287 52.320 52.037 -0.006 0.000 0.826 34 A CB 0.617 19.608 19.000 -0.015 0.000 1.134 34 A HN 0.584 nan 8.150 nan 0.000 0.501 35 E N 1.386 121.600 120.200 0.024 0.000 2.492 35 E HA 0.111 4.463 4.350 0.002 0.000 0.266 35 E C -0.826 175.797 176.600 0.038 0.000 1.047 35 E CA 0.221 56.648 56.400 0.046 0.000 0.968 35 E CB 0.277 30.011 29.700 0.056 0.000 0.960 35 E HN 0.560 nan 8.360 nan 0.000 0.452 36 L N 3.183 124.449 121.223 0.072 0.000 2.325 36 L HA 0.236 4.577 4.340 0.002 0.000 0.279 36 L C 0.568 177.455 176.870 0.028 0.000 1.054 36 L CA -0.880 53.992 54.840 0.053 0.000 0.804 36 L CB 1.507 43.620 42.059 0.089 0.000 1.200 36 L HN 0.605 nan 8.230 nan 0.000 0.436 37 S N 0.840 116.541 115.700 0.002 0.000 2.589 37 S HA -0.004 4.468 4.470 0.002 0.000 0.265 37 S C 0.963 175.532 174.600 -0.052 0.000 1.342 37 S CA -0.517 57.671 58.200 -0.019 0.000 1.005 37 S CB 0.851 64.042 63.200 -0.014 0.000 0.909 37 S HN 0.747 nan 8.310 nan 0.000 0.555 38 N N 1.146 119.804 118.700 -0.071 0.000 2.036 38 N HA -0.258 4.484 4.740 0.002 0.000 0.195 38 N C 1.797 177.249 175.510 -0.097 0.000 1.037 38 N CA 2.040 55.022 53.050 -0.114 0.000 0.855 38 N CB -0.351 38.089 38.487 -0.078 0.000 1.033 38 N HN 0.902 nan 8.380 nan 0.000 0.423 39 E N 0.612 120.784 120.200 -0.047 0.000 2.085 39 E HA -0.196 4.156 4.350 0.002 0.000 0.194 39 E C 1.608 178.204 176.600 -0.008 0.000 0.994 39 E CA 1.328 57.716 56.400 -0.020 0.000 0.801 39 E CB -0.023 29.672 29.700 -0.009 0.000 0.743 39 E HN 0.439 nan 8.360 nan 0.000 0.453 40 E N 0.043 120.238 120.200 -0.008 0.000 2.150 40 E HA -0.171 4.180 4.350 0.002 0.000 0.193 40 E C 2.199 178.815 176.600 0.028 0.000 0.985 40 E CA 0.603 57.011 56.400 0.013 0.000 0.814 40 E CB -0.048 29.659 29.700 0.011 0.000 0.752 40 E HN 0.154 nan 8.360 nan 0.000 0.466 41 R N 0.880 121.366 120.500 -0.023 0.000 2.062 41 R HA -0.087 4.255 4.340 0.002 0.000 0.229 41 R C 1.695 177.988 176.300 -0.013 0.000 1.128 41 R CA 1.149 57.215 56.100 -0.056 0.000 0.960 41 R CB -0.063 30.038 30.300 -0.332 0.000 0.855 41 R HN 0.108 nan 8.270 nan 0.000 0.432 42 N N 1.047 119.718 118.700 -0.047 0.000 2.205 42 N HA -0.165 4.576 4.740 0.002 0.000 0.186 42 N C 1.800 177.398 175.510 0.146 0.000 1.015 42 N CA 1.063 54.169 53.050 0.094 0.000 0.862 42 N CB -0.186 38.332 38.487 0.051 0.000 0.986 42 N HN 0.281 nan 8.380 nan 0.000 0.429 43 L N -0.304 120.986 121.223 0.111 0.000 2.131 43 L HA -0.012 4.329 4.340 0.002 0.000 0.206 43 L C 2.103 179.069 176.870 0.160 0.000 1.087 43 L CA 0.258 55.170 54.840 0.120 0.000 0.767 43 L CB -0.218 41.889 42.059 0.080 0.000 0.917 43 L HN 0.110 nan 8.230 nan 0.000 0.441 44 L N -1.109 120.224 121.223 0.182 0.000 2.083 44 L HA -0.185 4.156 4.340 0.002 0.000 0.209 44 L C 2.588 179.668 176.870 0.351 0.000 1.083 44 L CA 1.742 56.737 54.840 0.257 0.000 0.752 44 L CB -0.304 41.894 42.059 0.232 0.000 0.899 44 L HN 0.125 nan 8.230 nan 0.000 0.433 45 S N -1.798 114.107 115.700 0.342 0.000 2.377 45 S HA -0.072 4.399 4.470 0.002 0.000 0.223 45 S C 1.891 176.671 174.600 0.301 0.000 1.030 45 S CA 1.076 59.507 58.200 0.384 0.000 0.970 45 S CB -0.219 63.291 63.200 0.517 0.000 0.830 45 S HN 0.281 nan 8.310 nan 0.000 0.473 46 V N 2.368 122.422 119.914 0.233 0.000 2.407 46 V HA -0.112 4.009 4.120 0.002 0.000 0.248 46 V C 2.802 178.969 176.094 0.122 0.000 1.055 46 V CA 1.651 64.045 62.300 0.157 0.000 1.049 46 V CB -1.285 30.627 31.823 0.147 0.000 0.662 46 V HN 0.584 nan 8.190 nan 0.000 0.455 47 A N -0.747 122.173 122.820 0.167 0.000 1.849 47 A HA -0.277 4.044 4.320 0.002 0.000 0.217 47 A C 2.073 179.665 177.584 0.014 0.000 1.202 47 A CA 2.305 54.405 52.037 0.105 0.000 0.629 47 A CB -0.908 18.112 19.000 0.033 0.000 0.834 47 A HN 0.556 nan 8.150 nan 0.000 0.447 48 Y N -0.265 120.111 120.300 0.126 0.000 2.395 48 Y HA -0.067 4.485 4.550 0.003 0.000 0.293 48 Y C 2.375 178.401 175.900 0.210 0.000 1.123 48 Y CA 1.474 59.665 58.100 0.151 0.000 1.227 48 Y CB 0.005 38.528 38.460 0.104 0.000 1.012 48 Y HN 0.253 nan 8.280 nan 0.000 0.552 49 K N 0.651 121.242 120.400 0.318 0.000 2.113 49 K HA -0.216 4.106 4.320 0.002 0.000 0.208 49 K C 1.334 177.916 176.600 -0.030 0.000 1.047 49 K CA 1.598 57.980 56.287 0.159 0.000 0.928 49 K CB -0.180 32.386 32.500 0.110 0.000 0.716 49 K HN 0.420 nan 8.250 nan 0.000 0.446 50 N N 0.210 118.814 118.700 -0.161 0.000 2.220 50 N HA -0.105 4.637 4.740 0.002 0.000 0.182 50 N C 2.014 177.419 175.510 -0.176 0.000 1.023 50 N CA 1.022 53.853 53.050 -0.366 0.000 0.856 50 N CB -0.162 37.659 38.487 -1.110 0.000 0.997 50 N HN -0.042 nan 8.380 nan 0.000 0.429 51 V N 1.467 121.336 119.914 -0.076 0.000 2.231 51 V HA -0.198 3.924 4.120 0.002 0.000 0.250 51 V C 2.451 178.577 176.094 0.053 0.000 1.058 51 V CA 1.542 63.848 62.300 0.010 0.000 1.022 51 V CB -0.751 31.053 31.823 -0.032 0.000 0.640 51 V HN 0.088 nan 8.190 nan 0.000 0.445 52 V N 0.593 120.580 119.914 0.121 0.000 2.515 52 V HA -0.137 3.985 4.120 0.002 0.000 0.250 52 V C 2.448 178.498 176.094 -0.073 0.000 1.058 52 V CA 2.130 64.475 62.300 0.074 0.000 1.064 52 V CB -0.647 31.298 31.823 0.203 0.000 0.675 52 V HN 0.631 nan 8.190 nan 0.000 0.461 53 G N -0.902 107.837 108.800 -0.101 0.000 2.432 53 G HA2 -0.206 3.756 3.960 0.002 0.000 0.219 53 G HA3 -0.206 3.756 3.960 0.002 0.000 0.219 53 G C 1.741 176.593 174.900 -0.080 0.000 1.135 53 G CA 0.977 45.992 45.100 -0.142 0.000 0.767 53 G HN 0.663 nan 8.290 nan 0.000 0.550 54 A N 1.001 123.795 122.820 -0.044 0.000 1.858 54 A HA -0.016 4.306 4.320 0.002 0.000 0.216 54 A C 2.491 180.081 177.584 0.010 0.000 1.190 54 A CA 1.950 53.984 52.037 -0.006 0.000 0.617 54 A CB -0.368 18.643 19.000 0.018 0.000 0.827 54 A HN 0.269 nan 8.150 nan 0.000 0.443 55 R N -0.318 120.188 120.500 0.009 0.000 2.081 55 R HA -0.032 4.310 4.340 0.002 0.000 0.235 55 R C 2.340 178.673 176.300 0.055 0.000 1.131 55 R CA 1.708 57.826 56.100 0.030 0.000 0.960 55 R CB -0.494 29.819 30.300 0.023 0.000 0.856 55 R HN 0.585 nan 8.270 nan 0.000 0.436 56 R N -0.549 119.940 120.500 -0.018 0.000 2.094 56 R HA -0.135 4.206 4.340 0.002 0.000 0.239 56 R C 2.454 178.810 176.300 0.093 0.000 1.137 56 R CA 1.879 57.968 56.100 -0.019 0.000 0.943 56 R CB -0.635 29.560 30.300 -0.174 0.000 0.850 56 R HN 0.164 nan 8.270 nan 0.000 0.433 57 S N 0.193 115.918 115.700 0.040 0.000 2.351 57 S HA -0.161 4.311 4.470 0.002 0.000 0.220 57 S C 1.941 176.591 174.600 0.082 0.000 1.035 57 S CA 1.883 60.117 58.200 0.056 0.000 1.031 57 S CB -0.181 63.033 63.200 0.023 0.000 0.928 57 S HN 0.316 nan 8.310 nan 0.000 0.433 58 S N -0.402 115.342 115.700 0.074 0.000 2.419 58 S HA -0.138 4.334 4.470 0.002 0.000 0.235 58 S C 1.194 175.833 174.600 0.065 0.000 1.019 58 S CA 1.287 59.520 58.200 0.056 0.000 0.982 58 S CB -0.382 62.832 63.200 0.024 0.000 0.789 58 S HN 0.778 nan 8.310 nan 0.000 0.490 59 W N 2.196 123.466 121.300 -0.051 0.000 2.480 59 W HA 0.090 4.752 4.660 0.002 0.000 0.299 59 W C 2.259 178.765 176.519 -0.023 0.000 1.187 59 W CA 0.532 57.848 57.345 -0.048 0.000 1.347 59 W CB -0.133 29.301 29.460 -0.044 0.000 1.121 59 W HN 0.050 nan 8.180 nan 0.000 0.533 60 R N -0.103 120.579 120.500 0.304 0.000 2.094 60 R HA -0.219 4.123 4.340 0.002 0.000 0.239 60 R C 1.938 178.210 176.300 -0.048 0.000 1.137 60 R CA 2.261 58.450 56.100 0.147 0.000 0.943 60 R CB -1.295 29.114 30.300 0.182 0.000 0.850 60 R HN 0.148 nan 8.270 nan 0.000 0.433 61 V N 0.623 120.526 119.914 -0.019 0.000 2.233 61 V HA -0.254 3.867 4.120 0.002 0.000 0.247 61 V C 2.437 178.482 176.094 -0.082 0.000 1.050 61 V CA 1.953 64.233 62.300 -0.032 0.000 1.010 61 V CB -0.464 31.363 31.823 0.007 0.000 0.637 61 V HN 0.152 nan 8.190 nan 0.000 0.444 62 V N -0.146 119.701 119.914 -0.112 0.000 2.332 62 V HA -0.260 3.862 4.120 0.002 0.000 0.248 62 V C 2.557 178.503 176.094 -0.246 0.000 1.055 62 V CA 2.341 64.563 62.300 -0.131 0.000 1.038 62 V CB -0.783 30.975 31.823 -0.109 0.000 0.651 62 V HN 0.560 nan 8.190 nan 0.000 0.450 63 S N -0.459 114.958 115.700 -0.471 0.000 2.400 63 S HA -0.219 4.252 4.470 0.002 0.000 0.232 63 S C 2.203 176.641 174.600 -0.270 0.000 1.025 63 S CA 1.781 59.670 58.200 -0.519 0.000 0.993 63 S CB -0.335 62.296 63.200 -0.948 0.000 0.808 63 S HN 0.620 nan 8.310 nan 0.000 0.478 64 S N 0.863 116.449 115.700 -0.191 0.000 2.395 64 S HA 0.085 4.556 4.470 0.002 0.000 0.225 64 S C 1.757 176.314 174.600 -0.073 0.000 1.027 64 S CA 0.481 58.620 58.200 -0.101 0.000 0.965 64 S CB -0.325 62.838 63.200 -0.061 0.000 0.812 64 S HN 0.450 nan 8.310 nan 0.000 0.482 65 I N 1.546 122.074 120.570 -0.070 0.000 2.226 65 I HA -0.144 4.028 4.170 0.002 0.000 0.245 65 I C 2.760 178.846 176.117 -0.052 0.000 1.100 65 I CA 1.289 62.561 61.300 -0.047 0.000 1.374 65 I CB -0.392 37.590 38.000 -0.031 0.000 1.057 65 I HN 0.338 nan 8.210 nan 0.000 0.413 66 E N 0.652 120.806 120.200 -0.077 0.000 2.114 66 E HA -0.305 4.047 4.350 0.002 0.000 0.199 66 E C 2.164 178.729 176.600 -0.059 0.000 1.008 66 E CA 1.754 58.109 56.400 -0.074 0.000 0.810 66 E CB -0.092 29.537 29.700 -0.119 0.000 0.739 66 E HN 0.631 nan 8.360 nan 0.000 0.456 67 Q N -0.481 119.281 119.800 -0.064 0.000 2.269 67 Q HA -0.052 4.289 4.340 0.002 0.000 0.201 67 Q C 1.864 177.845 176.000 -0.030 0.000 0.946 67 Q CA 0.647 56.424 55.803 -0.044 0.000 0.877 67 Q CB 0.129 28.840 28.738 -0.045 0.000 0.963 67 Q HN -0.054 nan 8.270 nan 0.000 0.472 68 K N 0.133 120.515 120.400 -0.031 0.000 2.296 68 K HA -0.035 4.286 4.320 0.002 0.000 0.200 68 K C 1.554 178.143 176.600 -0.019 0.000 1.048 68 K CA 1.161 57.435 56.287 -0.021 0.000 0.966 68 K CB 0.310 32.799 32.500 -0.019 0.000 0.754 68 K HN 0.213 nan 8.250 nan 0.000 0.466 69 T N -1.868 112.673 114.554 -0.022 0.000 3.244 69 T HA 0.121 4.472 4.350 0.002 0.000 0.254 69 T C 0.155 174.845 174.700 -0.016 0.000 1.024 69 T CA -0.538 61.551 62.100 -0.018 0.000 0.920 69 T CB -0.215 68.642 68.868 -0.018 0.000 1.042 69 T HN 0.008 nan 8.240 nan 0.000 0.572 70 E N 1.099 121.289 120.200 -0.016 0.000 2.493 70 E HA 0.375 4.726 4.350 0.002 0.000 0.255 70 E C 1.407 178.001 176.600 -0.010 0.000 0.999 70 E CA 1.314 57.707 56.400 -0.013 0.000 0.934 70 E CB -0.641 29.052 29.700 -0.012 0.000 0.940 70 E HN 0.472 nan 8.360 nan 0.000 0.473 71 G N 2.726 111.521 108.800 -0.008 0.000 2.218 71 G HA2 -0.194 3.767 3.960 0.002 0.000 0.216 71 G HA3 -0.194 3.767 3.960 0.002 0.000 0.216 71 G C 0.140 175.036 174.900 -0.007 0.000 0.994 71 G CA -0.112 44.983 45.100 -0.007 0.000 0.637 71 G HN 1.028 nan 8.290 nan 0.000 0.505 72 A N 0.512 123.327 122.820 -0.008 0.000 2.508 72 A HA 0.771 5.092 4.320 0.002 0.000 0.336 72 A C 0.736 178.315 177.584 -0.008 0.000 1.360 72 A CA 0.969 53.001 52.037 -0.009 0.000 0.841 72 A CB 0.724 19.718 19.000 -0.010 0.000 1.136 72 A HN 0.449 nan 8.150 nan 0.000 0.489 73 E N 2.529 122.724 120.200 -0.007 0.000 2.070 73 E HA -0.239 4.113 4.350 0.002 0.000 0.197 73 E C 1.477 178.074 176.600 -0.006 0.000 1.004 73 E CA 2.037 58.434 56.400 -0.006 0.000 0.805 73 E CB 0.004 29.701 29.700 -0.004 0.000 0.744 73 E HN 0.751 nan 8.360 nan 0.000 0.451 74 K N 0.244 120.640 120.400 -0.007 0.000 2.025 74 K HA -0.113 4.208 4.320 0.002 0.000 0.207 74 K C 2.295 178.889 176.600 -0.010 0.000 1.049 74 K CA 1.333 57.615 56.287 -0.008 0.000 0.933 74 K CB -0.040 32.455 32.500 -0.009 0.000 0.714 74 K HN -0.000 nan 8.250 nan 0.000 0.438 75 K N 0.985 121.378 120.400 -0.012 0.000 2.020 75 K HA -0.262 4.060 4.320 0.002 0.000 0.212 75 K C 2.360 178.953 176.600 -0.012 0.000 1.050 75 K CA 1.756 58.034 56.287 -0.015 0.000 0.929 75 K CB -0.112 32.379 32.500 -0.015 0.000 0.714 75 K HN 0.189 nan 8.250 nan 0.000 0.443 76 Q N 0.815 120.608 119.800 -0.011 0.000 2.084 76 Q HA -0.247 4.095 4.340 0.002 0.000 0.202 76 Q C 2.313 178.309 176.000 -0.006 0.000 0.978 76 Q CA 1.552 57.348 55.803 -0.012 0.000 0.844 76 Q CB 0.054 28.785 28.738 -0.013 0.000 0.898 76 Q HN 0.332 nan 8.270 nan 0.000 0.426 77 Q N -0.091 119.707 119.800 -0.002 0.000 2.096 77 Q HA -0.237 4.104 4.340 0.002 0.000 0.204 77 Q C 2.068 178.075 176.000 0.012 0.000 0.982 77 Q CA 1.709 57.515 55.803 0.005 0.000 0.850 77 Q CB -0.073 28.668 28.738 0.004 0.000 0.901 77 Q HN 0.388 nan 8.270 nan 0.000 0.422 78 M N 0.001 119.603 119.600 0.004 0.000 2.080 78 M HA -0.180 4.302 4.480 0.002 0.000 0.260 78 M C 2.017 178.337 176.300 0.033 0.000 1.068 78 M CA 2.030 57.333 55.300 0.004 0.000 1.109 78 M CB -0.256 32.331 32.600 -0.022 0.000 1.342 78 M HN 0.323 nan 8.290 nan 0.000 0.405 79 A N -0.401 122.434 122.820 0.025 0.000 1.933 79 A HA -0.196 4.125 4.320 0.002 0.000 0.218 79 A C 2.228 179.834 177.584 0.037 0.000 1.175 79 A CA 1.913 53.976 52.037 0.042 0.000 0.628 79 A CB -0.777 18.222 19.000 -0.001 0.000 0.814 79 A HN 0.583 nan 8.150 nan 0.000 0.444 80 R N -0.238 120.271 120.500 0.015 0.000 2.066 80 R HA -0.151 4.191 4.340 0.002 0.000 0.232 80 R C 1.989 178.312 176.300 0.038 0.000 1.131 80 R CA 1.810 57.914 56.100 0.007 0.000 0.955 80 R CB -0.277 30.026 30.300 0.006 0.000 0.851 80 R HN 0.644 nan 8.270 nan 0.000 0.432 81 E N -0.797 119.441 120.200 0.062 0.000 2.106 81 E HA -0.217 4.135 4.350 0.002 0.000 0.192 81 E C 1.669 178.353 176.600 0.140 0.000 0.984 81 E CA 1.222 57.672 56.400 0.084 0.000 0.806 81 E CB -0.149 29.596 29.700 0.074 0.000 0.750 81 E HN 0.323 nan 8.360 nan 0.000 0.458 82 Y N 1.504 121.801 120.300 -0.004 0.000 2.163 82 Y HA -0.172 4.379 4.550 0.002 0.000 0.288 82 Y C 2.348 178.250 175.900 0.004 0.000 1.136 82 Y CA 1.692 59.792 58.100 -0.000 0.000 1.147 82 Y CB -0.222 38.230 38.460 -0.013 0.000 0.987 82 Y HN -0.140 nan 8.280 nan 0.000 0.509 83 R N 0.547 121.029 120.500 -0.031 0.000 2.096 83 R HA -0.241 4.101 4.340 0.002 0.000 0.240 83 R C 2.026 178.329 176.300 0.005 0.000 1.139 83 R CA 2.388 58.416 56.100 -0.121 0.000 0.952 83 R CB -0.401 29.789 30.300 -0.184 0.000 0.854 83 R HN 0.452 nan 8.270 nan 0.000 0.436 84 E N 0.146 120.371 120.200 0.043 0.000 2.110 84 E HA -0.233 4.118 4.350 0.002 0.000 0.193 84 E C 2.003 178.638 176.600 0.059 0.000 0.988 84 E CA 1.462 57.909 56.400 0.078 0.000 0.804 84 E CB -0.043 29.698 29.700 0.069 0.000 0.745 84 E HN 0.371 nan 8.360 nan 0.000 0.458 85 K N 1.149 121.564 120.400 0.025 0.000 2.026 85 K HA -0.150 4.172 4.320 0.002 0.000 0.208 85 K C 2.029 178.611 176.600 -0.030 0.000 1.048 85 K CA 1.246 57.537 56.287 0.007 0.000 0.929 85 K CB -0.089 32.426 32.500 0.027 0.000 0.713 85 K HN 0.055 nan 8.250 nan 0.000 0.439 86 I N 1.271 121.776 120.570 -0.107 0.000 2.361 86 I HA -0.235 3.936 4.170 0.002 0.000 0.251 86 I C 2.107 178.281 176.117 0.094 0.000 1.133 86 I CA 1.231 62.502 61.300 -0.048 0.000 1.413 86 I CB -0.214 37.726 38.000 -0.100 0.000 1.073 86 I HN 0.310 nan 8.210 nan 0.000 0.424 87 E N 0.328 120.622 120.200 0.157 0.000 2.046 87 E HA -0.151 4.200 4.350 0.002 0.000 0.190 87 E C 2.175 178.811 176.600 0.060 0.000 0.982 87 E CA 1.676 58.161 56.400 0.142 0.000 0.800 87 E CB -0.199 29.626 29.700 0.209 0.000 0.756 87 E HN 0.433 nan 8.360 nan 0.000 0.449 88 T N 1.589 116.177 114.554 0.057 0.000 2.635 88 T HA -0.206 4.145 4.350 0.002 0.000 0.267 88 T C 1.715 176.436 174.700 0.035 0.000 1.040 88 T CA 1.515 63.640 62.100 0.041 0.000 1.156 88 T CB -0.287 68.605 68.868 0.040 0.000 0.863 88 T HN 0.232 nan 8.240 nan 0.000 0.430 89 E N 0.463 120.684 120.200 0.034 0.000 2.070 89 E HA -0.145 4.207 4.350 0.002 0.000 0.197 89 E C 2.260 178.884 176.600 0.040 0.000 1.004 89 E CA 1.050 57.471 56.400 0.036 0.000 0.805 89 E CB -0.348 29.370 29.700 0.030 0.000 0.744 89 E HN 0.364 nan 8.360 nan 0.000 0.451 90 L N 0.551 121.792 121.223 0.029 0.000 2.083 90 L HA -0.215 4.126 4.340 0.002 0.000 0.209 90 L C 2.626 179.512 176.870 0.027 0.000 1.083 90 L CA 1.214 56.064 54.840 0.017 0.000 0.752 90 L CB -0.040 41.991 42.059 -0.047 0.000 0.899 90 L HN 0.019 nan 8.230 nan 0.000 0.433 91 R N -0.364 120.144 120.500 0.013 0.000 2.066 91 R HA -0.164 4.177 4.340 0.002 0.000 0.232 91 R C 1.903 178.212 176.300 0.015 0.000 1.131 91 R CA 1.789 57.895 56.100 0.010 0.000 0.955 91 R CB -0.201 30.104 30.300 0.008 0.000 0.851 91 R HN 0.399 nan 8.270 nan 0.000 0.432 92 D N 0.264 120.679 120.400 0.026 0.000 2.144 92 D HA -0.163 4.479 4.640 0.002 0.000 0.199 92 D C 1.819 178.145 176.300 0.044 0.000 0.984 92 D CA 1.173 55.190 54.000 0.029 0.000 0.834 92 D CB -0.116 40.706 40.800 0.037 0.000 0.955 92 D HN 0.261 nan 8.370 nan 0.000 0.465 93 I N 0.484 121.100 120.570 0.077 0.000 2.163 93 I HA -0.269 3.903 4.170 0.002 0.000 0.240 93 I C 2.496 178.663 176.117 0.083 0.000 1.081 93 I CA 0.718 62.098 61.300 0.134 0.000 1.353 93 I CB -0.195 37.922 38.000 0.195 0.000 1.054 93 I HN 0.046 nan 8.210 nan 0.000 0.407 94 C N 0.885 120.248 119.300 0.104 0.000 2.401 94 C HA -0.173 4.288 4.460 0.002 0.000 0.276 94 C C 2.573 177.493 174.990 -0.115 0.000 1.233 94 C CA 1.025 60.089 59.018 0.078 0.000 1.753 94 C CB -1.460 26.335 27.740 0.092 0.000 2.029 94 C HN 0.554 nan 8.230 nan 0.000 0.478 95 N N 0.595 119.240 118.700 -0.092 0.000 2.331 95 N HA -0.087 4.654 4.740 0.002 0.000 0.180 95 N C 1.327 176.762 175.510 -0.125 0.000 1.019 95 N CA 1.094 54.073 53.050 -0.119 0.000 0.881 95 N CB -0.540 37.908 38.487 -0.066 0.000 0.972 95 N HN 0.559 nan 8.380 nan 0.000 0.435 96 D N 0.546 120.883 120.400 -0.104 0.000 2.097 96 D HA -0.059 4.582 4.640 0.002 0.000 0.197 96 D C 1.890 178.041 176.300 -0.248 0.000 0.984 96 D CA 0.587 54.526 54.000 -0.101 0.000 0.826 96 D CB 0.051 40.852 40.800 0.002 0.000 0.973 96 D HN -0.087 nan 8.370 nan 0.000 0.460 97 V N 0.613 120.260 119.914 -0.445 0.000 2.295 97 V HA -0.197 3.925 4.120 0.002 0.000 0.246 97 V C 2.678 178.496 176.094 -0.460 0.000 1.049 97 V CA 1.193 63.079 62.300 -0.689 0.000 1.024 97 V CB -0.462 30.693 31.823 -1.112 0.000 0.648 97 V HN 0.270 nan 8.190 nan 0.000 0.447 98 L N -0.471 120.530 121.223 -0.370 0.000 2.291 98 L HA -0.094 4.248 4.340 0.002 0.000 0.214 98 L C 2.545 179.290 176.870 -0.208 0.000 1.120 98 L CA 1.373 56.032 54.840 -0.300 0.000 0.799 98 L CB -0.357 41.481 42.059 -0.369 0.000 0.925 98 L HN 0.315 nan 8.230 nan 0.000 0.446 99 S N -0.585 115.005 115.700 -0.184 0.000 2.425 99 S HA -0.021 4.450 4.470 0.002 0.000 0.225 99 S C 1.844 176.374 174.600 -0.118 0.000 1.024 99 S CA 0.294 58.413 58.200 -0.135 0.000 0.951 99 S CB 0.082 63.222 63.200 -0.099 0.000 0.796 99 S HN 0.151 nan 8.310 nan 0.000 0.498 100 L N 1.742 122.902 121.223 -0.105 0.000 2.046 100 L HA 0.063 4.404 4.340 0.002 0.000 0.208 100 L C 2.097 178.937 176.870 -0.050 0.000 1.077 100 L CA 1.530 56.373 54.840 0.006 0.000 0.747 100 L CB -0.946 41.053 42.059 -0.100 0.000 0.896 100 L HN 0.346 nan 8.230 nan 0.000 0.432 101 L N -1.464 119.665 121.223 -0.157 0.000 2.007 101 L HA -0.171 4.171 4.340 0.002 0.000 0.205 101 L C 2.524 179.304 176.870 -0.150 0.000 1.073 101 L CA 0.944 55.676 54.840 -0.181 0.000 0.744 101 L CB -0.421 41.546 42.059 -0.152 0.000 0.898 101 L HN 0.147 nan 8.230 nan 0.000 0.435 102 E N 0.420 120.538 120.200 -0.136 0.000 2.118 102 E HA -0.204 4.148 4.350 0.002 0.000 0.195 102 E C 2.087 178.580 176.600 -0.178 0.000 0.992 102 E CA 1.463 57.789 56.400 -0.123 0.000 0.804 102 E CB 0.094 29.734 29.700 -0.100 0.000 0.741 102 E HN 0.274 nan 8.360 nan 0.000 0.458 103 K N -1.251 118.985 120.400 -0.272 0.000 2.005 103 K HA -0.022 4.299 4.320 0.002 0.000 0.206 103 K C 2.144 178.449 176.600 -0.492 0.000 1.044 103 K CA 1.356 57.349 56.287 -0.490 0.000 0.942 103 K CB -0.236 31.760 32.500 -0.839 0.000 0.727 103 K HN 0.158 nan 8.250 nan 0.000 0.439 104 F N 0.776 120.650 119.950 -0.126 0.000 2.315 104 F HA 0.087 4.616 4.527 0.003 0.000 0.284 104 F C 2.195 177.883 175.800 -0.187 0.000 1.049 104 F CA 0.198 58.118 58.000 -0.134 0.000 1.323 104 F CB -0.203 38.718 39.000 -0.131 0.000 1.113 104 F HN -0.168 nan 8.300 nan 0.000 0.544 105 L N 0.009 121.158 121.223 -0.123 0.000 2.162 105 L HA -0.050 4.291 4.340 0.002 0.000 0.205 105 L C 2.088 178.765 176.870 -0.322 0.000 1.086 105 L CA 1.039 55.588 54.840 -0.485 0.000 0.778 105 L CB -0.450 40.966 42.059 -1.071 0.000 0.928 105 L HN 0.147 nan 8.230 nan 0.000 0.446 106 I N -0.669 119.812 120.570 -0.147 0.000 2.480 106 I HA -0.074 4.097 4.170 0.002 0.000 0.251 106 I C -0.376 175.754 176.117 0.021 0.000 1.124 106 I CA 0.513 61.822 61.300 0.015 0.000 1.444 106 I CB -1.542 36.467 38.000 0.015 0.000 1.098 106 I HN 0.164 nan 8.210 nan 0.000 0.428 107 P HA -0.137 nan 4.420 nan 0.000 0.213 107 P C 0.649 177.962 177.300 0.022 0.000 1.170 107 P CA 1.633 64.728 63.100 -0.008 0.000 0.898 107 P CB -0.214 31.464 31.700 -0.037 0.000 0.787 108 N N -0.529 118.188 118.700 0.030 0.000 2.434 108 N HA 0.162 4.903 4.740 0.002 0.000 0.196 108 N C 0.071 175.631 175.510 0.084 0.000 1.183 108 N CA -0.397 52.684 53.050 0.051 0.000 0.849 108 N CB -0.108 38.413 38.487 0.056 0.000 0.992 108 N HN 0.082 nan 8.380 nan 0.000 0.460 109 A N 1.217 124.106 122.820 0.115 0.000 2.457 109 A HA 0.146 4.468 4.320 0.002 0.000 0.298 109 A C 1.165 178.805 177.584 0.093 0.000 1.288 109 A CA -0.456 51.680 52.037 0.164 0.000 0.956 109 A CB -0.043 19.107 19.000 0.250 0.000 1.135 109 A HN 0.311 nan 8.150 nan 0.000 0.535 110 S N 1.682 117.425 115.700 0.072 0.000 2.575 110 S HA 0.151 4.623 4.470 0.002 0.000 0.215 110 S C 0.451 175.071 174.600 0.033 0.000 0.966 110 S CA -0.025 58.202 58.200 0.045 0.000 0.911 110 S CB -0.056 63.166 63.200 0.036 0.000 0.780 110 S HN 0.763 nan 8.310 nan 0.000 0.514 111 Q N -0.560 119.260 119.800 0.034 0.000 2.423 111 Q HA 0.733 5.075 4.340 0.002 0.000 0.278 111 Q C 0.616 176.624 176.000 0.013 0.000 1.097 111 Q CA -0.424 55.390 55.803 0.019 0.000 0.809 111 Q CB 1.857 30.602 28.738 0.011 0.000 1.391 111 Q HN 0.154 nan 8.270 nan 0.000 0.428 112 A N 1.165 123.987 122.820 0.004 0.000 1.908 112 A HA -0.267 4.055 4.320 0.002 0.000 0.218 112 A C 1.842 179.411 177.584 -0.024 0.000 1.181 112 A CA 2.202 54.234 52.037 -0.009 0.000 0.627 112 A CB -0.381 18.608 19.000 -0.018 0.000 0.818 112 A HN 0.934 nan 8.150 nan 0.000 0.445 113 E N -0.077 120.108 120.200 -0.025 0.000 2.031 113 E HA -0.167 4.185 4.350 0.002 0.000 0.193 113 E C 2.180 178.750 176.600 -0.051 0.000 0.994 113 E CA 1.468 57.848 56.400 -0.034 0.000 0.800 113 E CB -0.182 29.532 29.700 0.022 0.000 0.752 113 E HN 0.527 nan 8.360 nan 0.000 0.447 114 S N 0.691 116.337 115.700 -0.091 0.000 2.369 114 S HA -0.255 4.217 4.470 0.002 0.000 0.225 114 S C 1.875 176.402 174.600 -0.122 0.000 1.043 114 S CA 1.818 59.892 58.200 -0.210 0.000 1.074 114 S CB -0.389 62.772 63.200 -0.064 0.000 0.962 114 S HN 0.159 nan 8.310 nan 0.000 0.433 115 K N 0.978 121.392 120.400 0.024 0.000 2.044 115 K HA -0.074 4.247 4.320 0.002 0.000 0.210 115 K C 1.879 178.515 176.600 0.060 0.000 1.049 115 K CA 1.368 57.704 56.287 0.082 0.000 0.927 115 K CB -0.802 31.730 32.500 0.054 0.000 0.713 115 K HN 0.206 nan 8.250 nan 0.000 0.443 116 V N 0.437 120.361 119.914 0.017 0.000 2.490 116 V HA -0.206 3.916 4.120 0.002 0.000 0.250 116 V C 1.980 178.093 176.094 0.032 0.000 1.061 116 V CA 1.797 64.102 62.300 0.007 0.000 1.064 116 V CB -0.552 31.246 31.823 -0.041 0.000 0.670 116 V HN 0.268 nan 8.190 nan 0.000 0.461 117 F N 0.023 119.886 119.950 -0.145 0.000 2.084 117 F HA -0.164 4.364 4.527 0.002 0.000 0.296 117 F C 2.236 177.982 175.800 -0.089 0.000 1.111 117 F CA 1.700 59.596 58.000 -0.173 0.000 1.224 117 F CB -0.286 38.498 39.000 -0.360 0.000 0.991 117 F HN 0.163 nan 8.300 nan 0.000 0.471 118 Y N 0.106 120.578 120.300 0.287 0.000 2.439 118 Y HA -0.035 4.516 4.550 0.002 0.000 0.292 118 Y C 2.130 178.043 175.900 0.022 0.000 1.130 118 Y CA 0.702 58.898 58.100 0.159 0.000 1.254 118 Y CB -0.897 37.645 38.460 0.137 0.000 1.000 118 Y HN 0.100 nan 8.280 nan 0.000 0.554 119 L N -0.333 120.970 121.223 0.133 0.000 2.209 119 L HA -0.081 4.261 4.340 0.002 0.000 0.207 119 L C 2.461 179.285 176.870 -0.077 0.000 1.094 119 L CA 0.878 55.726 54.840 0.014 0.000 0.790 119 L CB -0.303 41.756 42.059 0.000 0.000 0.932 119 L HN 0.060 nan 8.230 nan 0.000 0.447 120 K N 0.646 121.012 120.400 -0.057 0.000 2.057 120 K HA -0.192 4.129 4.320 0.002 0.000 0.206 120 K C 2.213 178.740 176.600 -0.122 0.000 1.050 120 K CA 1.343 57.592 56.287 -0.062 0.000 0.935 120 K CB -0.049 32.423 32.500 -0.046 0.000 0.715 120 K HN 0.153 nan 8.250 nan 0.000 0.439 121 M N 1.077 120.618 119.600 -0.098 0.000 2.108 121 M HA -0.213 4.269 4.480 0.002 0.000 0.261 121 M C 2.288 178.599 176.300 0.017 0.000 1.066 121 M CA 1.736 57.038 55.300 0.004 0.000 1.107 121 M CB -0.091 32.559 32.600 0.083 0.000 1.356 121 M HN 0.141 nan 8.290 nan 0.000 0.406 122 K N -0.586 119.780 120.400 -0.056 0.000 2.097 122 K HA -0.107 4.215 4.320 0.002 0.000 0.205 122 K C 1.596 178.115 176.600 -0.134 0.000 1.050 122 K CA 1.545 57.789 56.287 -0.071 0.000 0.938 122 K CB -0.283 32.201 32.500 -0.027 0.000 0.718 122 K HN 0.432 nan 8.250 nan 0.000 0.442 123 G N 0.003 108.553 108.800 -0.417 0.000 2.920 123 G HA2 -0.098 3.863 3.960 0.002 0.000 0.208 123 G HA3 -0.098 3.863 3.960 0.002 0.000 0.208 123 G C 0.728 175.098 174.900 -0.883 0.000 1.159 123 G CA 0.063 44.663 45.100 -0.834 0.000 0.784 123 G HN 0.255 nan 8.290 nan 0.000 0.535 124 D N -0.001 120.079 120.400 -0.533 0.000 2.149 124 D HA -0.011 4.631 4.640 0.002 0.000 0.206 124 D C 1.597 177.271 176.300 -1.044 0.000 0.967 124 D CA 0.604 54.225 54.000 -0.632 0.000 0.848 124 D CB 0.024 40.555 40.800 -0.449 0.000 0.998 124 D HN 0.350 nan 8.370 nan 0.000 0.474 125 Y N -0.514 119.451 120.300 -0.558 0.000 2.457 125 Y HA -0.082 4.469 4.550 0.002 0.000 0.292 125 Y C 1.790 177.492 175.900 -0.330 0.000 1.125 125 Y CA 0.535 58.395 58.100 -0.401 0.000 1.254 125 Y CB -0.192 38.117 38.460 -0.251 0.000 1.012 125 Y HN 0.043 nan 8.280 nan 0.000 0.555 126 Y N -0.554 119.643 120.300 -0.172 0.000 2.395 126 Y HA -0.071 4.481 4.550 0.003 0.000 0.293 126 Y C 2.515 178.365 175.900 -0.083 0.000 1.123 126 Y CA 0.809 58.838 58.100 -0.118 0.000 1.227 126 Y CB -0.251 38.124 38.460 -0.141 0.000 1.012 126 Y HN -0.027 nan 8.280 nan 0.000 0.552 127 R N -0.883 119.604 120.500 -0.022 0.000 2.115 127 R HA -0.163 4.178 4.340 0.002 0.000 0.226 127 R C 1.294 177.641 176.300 0.078 0.000 1.100 127 R CA 1.339 57.498 56.100 0.099 0.000 0.980 127 R CB -0.259 30.148 30.300 0.178 0.000 0.875 127 R HN 0.253 nan 8.270 nan 0.000 0.445 128 Y N 0.286 120.566 120.300 -0.034 0.000 2.395 128 Y HA -0.029 4.523 4.550 0.003 0.000 0.293 128 Y C 1.909 177.736 175.900 -0.121 0.000 1.123 128 Y CA 0.326 58.354 58.100 -0.119 0.000 1.227 128 Y CB -0.403 37.937 38.460 -0.201 0.000 1.012 128 Y HN 0.029 nan 8.280 nan 0.000 0.552 129 L N -0.756 120.503 121.223 0.061 0.000 2.095 129 L HA -0.095 4.246 4.340 0.002 0.000 0.204 129 L C 2.638 179.512 176.870 0.006 0.000 1.080 129 L CA 1.000 55.852 54.840 0.021 0.000 0.759 129 L CB -0.782 41.313 42.059 0.059 0.000 0.914 129 L HN 0.143 nan 8.230 nan 0.000 0.439 130 A N -0.158 122.694 122.820 0.053 0.000 1.986 130 A HA -0.253 4.069 4.320 0.002 0.000 0.220 130 A C 2.103 179.666 177.584 -0.035 0.000 1.171 130 A CA 1.726 53.778 52.037 0.026 0.000 0.640 130 A CB -0.483 18.555 19.000 0.064 0.000 0.811 130 A HN 0.467 nan 8.150 nan 0.000 0.451 131 E N -1.211 118.951 120.200 -0.065 0.000 2.338 131 E HA -0.036 4.316 4.350 0.002 0.000 0.197 131 E C 0.877 177.282 176.600 -0.325 0.000 1.007 131 E CA 1.013 57.323 56.400 -0.149 0.000 0.849 131 E CB 0.069 29.671 29.700 -0.163 0.000 0.774 131 E HN 0.407 nan 8.360 nan 0.000 0.506 132 V N -0.381 119.344 119.914 -0.316 0.000 3.382 132 V HA 0.232 4.354 4.120 0.002 0.000 0.296 132 V C 0.417 176.458 176.094 -0.088 0.000 1.529 132 V CA 0.237 62.306 62.300 -0.386 0.000 1.048 132 V CB 0.785 32.242 31.823 -0.611 0.000 0.878 132 V HN 0.144 nan 8.190 nan 0.000 0.442 140 G N 1.630 110.423 108.800 -0.013 0.000 2.975 140 G HA2 -0.049 3.913 3.960 0.002 0.000 0.201 140 G HA3 -0.049 3.913 3.960 0.002 0.000 0.201 140 G C 0.945 175.827 174.900 -0.029 0.000 1.191 140 G CA 1.001 46.089 45.100 -0.021 0.000 0.913 140 G HN 0.490 nan 8.290 nan 0.000 0.505 141 I N -3.595 116.966 120.570 -0.016 0.000 3.860 141 I HA 0.221 4.392 4.170 0.002 0.000 0.319 141 I C 1.980 178.077 176.117 -0.034 0.000 1.279 141 I CA -0.083 61.194 61.300 -0.038 0.000 1.220 141 I CB 0.301 38.330 38.000 0.048 0.000 1.027 141 I HN -0.109 nan 8.210 nan 0.000 0.428 142 V N 1.614 121.545 119.914 0.029 0.000 2.380 142 V HA -0.318 3.803 4.120 0.002 0.000 0.251 142 V C 2.410 178.605 176.094 0.167 0.000 1.063 142 V CA 2.525 64.904 62.300 0.132 0.000 1.055 142 V CB -0.891 30.946 31.823 0.023 0.000 0.657 142 V HN 0.616 nan 8.190 nan 0.000 0.455 143 D N -0.877 119.534 120.400 0.018 0.000 2.123 143 D HA -0.193 4.449 4.640 0.002 0.000 0.200 143 D C 2.248 178.470 176.300 -0.131 0.000 0.976 143 D CA 1.417 55.409 54.000 -0.014 0.000 0.831 143 D CB 0.152 40.929 40.800 -0.038 0.000 0.974 143 D HN 0.545 nan 8.370 nan 0.000 0.469 144 Q N 0.227 119.863 119.800 -0.274 0.000 2.170 144 Q HA -0.123 4.219 4.340 0.002 0.000 0.203 144 Q C 2.071 177.741 176.000 -0.549 0.000 0.976 144 Q CA 1.325 56.834 55.803 -0.490 0.000 0.858 144 Q CB -0.057 28.184 28.738 -0.829 0.000 0.907 144 Q HN 0.056 nan 8.270 nan 0.000 0.433 145 S N -0.533 114.905 115.700 -0.437 0.000 2.402 145 S HA -0.190 4.282 4.470 0.002 0.000 0.229 145 S C 1.845 176.076 174.600 -0.616 0.000 1.021 145 S CA 1.267 59.232 58.200 -0.391 0.000 0.974 145 S CB -0.105 63.061 63.200 -0.056 0.000 0.800 145 S HN 0.498 nan 8.310 nan 0.000 0.484 146 Q N -0.111 119.420 119.800 -0.448 0.000 2.123 146 Q HA -0.055 4.287 4.340 0.002 0.000 0.199 146 Q C 2.217 178.095 176.000 -0.204 0.000 0.966 146 Q CA 1.230 56.810 55.803 -0.372 0.000 0.845 146 Q CB -0.060 28.659 28.738 -0.033 0.000 0.907 146 Q HN 0.683 nan 8.270 nan 0.000 0.439 147 Q N -0.787 118.898 119.800 -0.191 0.000 2.245 147 Q HA -0.023 4.319 4.340 0.002 0.000 0.201 147 Q C 1.905 177.807 176.000 -0.163 0.000 0.955 147 Q CA 0.806 56.531 55.803 -0.130 0.000 0.870 147 Q CB 0.088 28.760 28.738 -0.110 0.000 0.945 147 Q HN 0.356 nan 8.270 nan 0.000 0.461 148 A N 0.375 123.046 122.820 -0.248 0.000 1.855 148 A HA -0.194 4.128 4.320 0.002 0.000 0.215 148 A C 1.655 179.076 177.584 -0.272 0.000 1.191 148 A CA 1.167 53.056 52.037 -0.246 0.000 0.613 148 A CB -0.813 18.001 19.000 -0.311 0.000 0.829 148 A HN 0.307 nan 8.150 nan 0.000 0.442 149 Y N -0.230 119.767 120.300 -0.506 0.000 2.165 149 Y HA -0.220 4.331 4.550 0.002 0.000 0.286 149 Y C 2.709 178.057 175.900 -0.919 0.000 1.155 149 Y CA 1.715 59.279 58.100 -0.894 0.000 1.164 149 Y CB -0.841 36.747 38.460 -1.454 0.000 0.978 149 Y HN 0.466 nan 8.280 nan 0.000 0.513 150 Q N 0.296 119.861 119.800 -0.392 0.000 2.046 150 Q HA -0.185 4.157 4.340 0.002 0.000 0.200 150 Q C 2.271 178.297 176.000 0.043 0.000 0.975 150 Q CA 1.925 57.715 55.803 -0.021 0.000 0.836 150 Q CB -0.274 28.551 28.738 0.145 0.000 0.896 150 Q HN 0.553 nan 8.270 nan 0.000 0.428 151 E N -1.075 119.113 120.200 -0.019 0.000 2.110 151 E HA -0.194 4.157 4.350 0.002 0.000 0.193 151 E C 1.600 178.204 176.600 0.005 0.000 0.988 151 E CA 0.983 57.383 56.400 0.001 0.000 0.804 151 E CB -0.151 29.539 29.700 -0.017 0.000 0.745 151 E HN 0.452 nan 8.360 nan 0.000 0.458 152 A N 0.217 123.028 122.820 -0.015 0.000 1.968 152 A HA -0.108 4.213 4.320 0.002 0.000 0.217 152 A C 1.865 179.475 177.584 0.045 0.000 1.169 152 A CA 0.807 52.845 52.037 0.001 0.000 0.638 152 A CB -0.598 18.395 19.000 -0.012 0.000 0.812 152 A HN 0.492 nan 8.150 nan 0.000 0.446 153 F N 0.693 120.591 119.950 -0.087 0.000 2.293 153 F HA 0.029 4.558 4.527 0.002 0.000 0.297 153 F C 1.971 177.789 175.800 0.029 0.000 1.089 153 F CA 1.558 59.551 58.000 -0.011 0.000 1.377 153 F CB -0.057 38.971 39.000 0.046 0.000 1.051 153 F HN 0.306 nan 8.300 nan 0.000 0.511 154 E N 0.773 120.987 120.200 0.024 0.000 2.015 154 E HA -0.191 4.160 4.350 0.002 0.000 0.191 154 E C 2.283 178.830 176.600 -0.088 0.000 0.991 154 E CA 1.974 58.346 56.400 -0.046 0.000 0.802 154 E CB -0.300 29.424 29.700 0.040 0.000 0.759 154 E HN 0.422 nan 8.360 nan 0.000 0.447 155 I N 1.227 121.767 120.570 -0.050 0.000 2.335 155 I HA -0.287 3.885 4.170 0.002 0.000 0.251 155 I C 2.521 178.585 176.117 -0.089 0.000 1.129 155 I CA 1.323 62.591 61.300 -0.054 0.000 1.402 155 I CB -0.488 37.494 38.000 -0.031 0.000 1.069 155 I HN 0.170 nan 8.210 nan 0.000 0.424 156 S N 0.663 116.288 115.700 -0.124 0.000 2.406 156 S HA -0.060 4.412 4.470 0.002 0.000 0.224 156 S C 1.917 176.407 174.600 -0.183 0.000 1.030 156 S CA 0.282 58.389 58.200 -0.156 0.000 0.958 156 S CB -0.206 62.909 63.200 -0.141 0.000 0.811 156 S HN 0.374 nan 8.310 nan 0.000 0.489 157 K N 1.287 121.529 120.400 -0.263 0.000 2.148 157 K HA -0.000 4.321 4.320 0.002 0.000 0.204 157 K C 2.248 178.763 176.600 -0.142 0.000 1.050 157 K CA 1.111 57.246 56.287 -0.254 0.000 0.942 157 K CB -0.138 32.134 32.500 -0.380 0.000 0.724 157 K HN 0.451 nan 8.250 nan 0.000 0.446 158 K N 1.060 121.390 120.400 -0.116 0.000 2.021 158 K HA -0.106 4.216 4.320 0.002 0.000 0.205 158 K C 1.754 178.320 176.600 -0.055 0.000 1.047 158 K CA 1.169 57.413 56.287 -0.071 0.000 0.943 158 K CB 0.321 32.788 32.500 -0.055 0.000 0.725 158 K HN -0.026 nan 8.250 nan 0.000 0.439 159 E N -0.108 120.055 120.200 -0.062 0.000 2.216 159 E HA 0.056 4.407 4.350 0.002 0.000 0.192 159 E C 0.556 177.135 176.600 -0.036 0.000 0.973 159 E CA 0.575 56.949 56.400 -0.044 0.000 0.851 159 E CB 0.282 29.956 29.700 -0.045 0.000 0.804 159 E HN 0.349 nan 8.360 nan 0.000 0.477 160 M N 1.254 120.817 119.600 -0.061 0.000 2.537 160 M HA 0.209 4.690 4.480 0.002 0.000 0.324 160 M C 0.346 176.651 176.300 0.009 0.000 1.187 160 M CA -0.595 54.687 55.300 -0.031 0.000 0.993 160 M CB 1.719 34.219 32.600 -0.167 0.000 1.666 160 M HN -0.258 nan 8.290 nan 0.000 0.461 161 Q N 2.674 122.515 119.800 0.068 0.000 2.394 161 Q HA 0.154 4.495 4.340 0.002 0.000 0.248 161 Q C -1.592 174.439 176.000 0.052 0.000 0.992 161 Q CA -1.166 54.666 55.803 0.048 0.000 0.888 161 Q CB 0.527 29.295 28.738 0.050 0.000 1.257 161 Q HN 0.389 nan 8.270 nan 0.000 0.462 162 P HA -0.083 nan 4.420 nan 0.000 0.239 162 P C 0.687 178.006 177.300 0.031 0.000 1.184 162 P CA 1.128 64.239 63.100 0.019 0.000 0.760 162 P CB 0.101 31.801 31.700 -0.001 0.000 0.884 163 T N -5.928 108.651 114.554 0.042 0.000 3.092 163 T HA 0.061 4.413 4.350 0.002 0.000 0.258 163 T C 0.489 175.234 174.700 0.075 0.000 1.031 163 T CA -0.359 61.763 62.100 0.036 0.000 0.925 163 T CB -1.190 67.682 68.868 0.006 0.000 1.036 163 T HN 0.146 nan 8.240 nan 0.000 0.544 164 H N 2.828 121.905 119.070 0.011 0.000 3.046 164 H HA 0.175 4.732 4.556 0.003 0.000 0.303 164 H C -1.632 173.716 175.328 0.034 0.000 1.002 164 H CA -1.572 54.490 56.048 0.022 0.000 1.460 164 H CB 1.049 30.823 29.762 0.019 0.000 1.493 164 H HN -0.045 nan 8.280 nan 0.000 0.559 165 P HA -0.225 nan 4.420 nan 0.000 0.217 165 P C 1.052 178.500 177.300 0.247 0.000 1.148 165 P CA 1.424 64.617 63.100 0.154 0.000 0.828 165 P CB 0.188 31.930 31.700 0.070 0.000 0.783 166 I N -1.418 119.437 120.570 0.475 0.000 2.500 166 I HA -0.134 4.038 4.170 0.002 0.000 0.252 166 I C 2.686 178.870 176.117 0.112 0.000 1.142 166 I CA 0.915 62.373 61.300 0.265 0.000 1.451 166 I CB -0.330 37.830 38.000 0.267 0.000 1.093 166 I HN -0.109 nan 8.210 nan 0.000 0.430 167 R N 1.503 122.058 120.500 0.091 0.000 2.062 167 R HA -0.074 4.268 4.340 0.002 0.000 0.226 167 R C 2.347 178.718 176.300 0.118 0.000 1.125 167 R CA 1.062 57.193 56.100 0.052 0.000 0.966 167 R CB -0.103 30.199 30.300 0.003 0.000 0.861 167 R HN 0.250 nan 8.270 nan 0.000 0.433 168 L N 0.048 121.347 121.223 0.127 0.000 2.046 168 L HA -0.090 4.252 4.340 0.002 0.000 0.208 168 L C 2.564 179.506 176.870 0.121 0.000 1.077 168 L CA 1.518 56.431 54.840 0.120 0.000 0.747 168 L CB -0.649 41.468 42.059 0.097 0.000 0.896 168 L HN 0.456 nan 8.230 nan 0.000 0.432 169 G N -0.132 108.736 108.800 0.113 0.000 2.418 169 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 169 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 169 G C 1.549 176.506 174.900 0.096 0.000 1.158 169 G CA 0.626 45.783 45.100 0.094 0.000 0.771 169 G HN 0.198 nan 8.290 nan 0.000 0.545 170 L N 1.583 122.870 121.223 0.106 0.000 2.012 170 L HA 0.106 4.448 4.340 0.002 0.000 0.210 170 L C 2.994 179.966 176.870 0.170 0.000 1.073 170 L CA 2.212 57.127 54.840 0.125 0.000 0.748 170 L CB -0.879 41.269 42.059 0.149 0.000 0.891 170 L HN 0.234 nan 8.230 nan 0.000 0.431 171 A N -1.172 121.782 122.820 0.224 0.000 2.070 171 A HA -0.152 4.170 4.320 0.002 0.000 0.220 171 A C 2.192 179.867 177.584 0.152 0.000 1.159 171 A CA 1.730 53.908 52.037 0.235 0.000 0.656 171 A CB -0.754 18.395 19.000 0.248 0.000 0.800 171 A HN 0.493 nan 8.150 nan 0.000 0.453 172 L N -0.057 121.243 121.223 0.128 0.000 2.049 172 L HA -0.031 4.311 4.340 0.002 0.000 0.203 172 L C 1.891 178.832 176.870 0.118 0.000 1.074 172 L CA 2.066 56.971 54.840 0.109 0.000 0.749 172 L CB -0.646 41.463 42.059 0.084 0.000 0.907 172 L HN 0.291 nan 8.230 nan 0.000 0.439 173 N N -0.656 118.096 118.700 0.088 0.000 2.039 173 N HA -0.215 4.527 4.740 0.002 0.000 0.193 173 N C 1.751 177.226 175.510 -0.059 0.000 1.044 173 N CA 1.463 54.552 53.050 0.066 0.000 0.847 173 N CB -0.812 37.739 38.487 0.106 0.000 1.030 173 N HN 0.257 nan 8.380 nan 0.000 0.422 174 F N 1.825 121.428 119.950 -0.579 0.000 2.085 174 F HA -0.262 4.266 4.527 0.002 0.000 0.299 174 F C 2.656 178.417 175.800 -0.066 0.000 1.096 174 F CA 1.500 59.064 58.000 -0.727 0.000 1.227 174 F CB -1.112 37.557 39.000 -0.552 0.000 0.983 174 F HN 0.073 nan 8.300 nan 0.000 0.482 175 S N -0.604 115.155 115.700 0.098 0.000 2.383 175 S HA -0.114 4.358 4.470 0.002 0.000 0.227 175 S C 2.249 177.008 174.600 0.265 0.000 1.026 175 S CA 1.350 59.623 58.200 0.122 0.000 0.981 175 S CB -0.700 62.599 63.200 0.165 0.000 0.818 175 S HN 0.150 nan 8.310 nan 0.000 0.472 176 V N 1.319 121.438 119.914 0.341 0.000 2.407 176 V HA -0.096 4.026 4.120 0.002 0.000 0.248 176 V C 2.012 178.281 176.094 0.291 0.000 1.055 176 V CA 2.085 64.611 62.300 0.377 0.000 1.049 176 V CB -0.893 31.143 31.823 0.355 0.000 0.662 176 V HN 0.710 nan 8.190 nan 0.000 0.455 177 F N -0.351 119.676 119.950 0.128 0.000 2.171 177 F HA -0.214 4.314 4.527 0.002 0.000 0.300 177 F C 2.176 177.982 175.800 0.010 0.000 1.090 177 F CA 1.675 59.742 58.000 0.111 0.000 1.293 177 F CB -0.307 38.817 39.000 0.207 0.000 1.013 177 F HN 0.157 nan 8.300 nan 0.000 0.486 178 Y N -1.192 119.145 120.300 0.061 0.000 2.163 178 Y HA -0.255 4.297 4.550 0.002 0.000 0.288 178 Y C 2.396 178.159 175.900 -0.228 0.000 1.136 178 Y CA 2.337 60.358 58.100 -0.133 0.000 1.147 178 Y CB -0.987 37.364 38.460 -0.181 0.000 0.987 178 Y HN 0.211 nan 8.280 nan 0.000 0.509 179 Y N 0.501 120.680 120.300 -0.202 0.000 2.163 179 Y HA -0.215 4.337 4.550 0.003 0.000 0.288 179 Y C 2.203 177.925 175.900 -0.296 0.000 1.136 179 Y CA 1.876 59.729 58.100 -0.412 0.000 1.147 179 Y CB 0.044 37.984 38.460 -0.866 0.000 0.987 179 Y HN 0.114 nan 8.280 nan 0.000 0.509 180 E N -0.938 119.179 120.200 -0.138 0.000 2.099 180 E HA -0.059 4.293 4.350 0.002 0.000 0.191 180 E C 1.824 178.289 176.600 -0.225 0.000 0.962 180 E CA 0.616 56.933 56.400 -0.139 0.000 0.826 180 E CB 0.220 29.951 29.700 0.051 0.000 0.788 180 E HN 0.361 nan 8.360 nan 0.000 0.461 181 I N 0.436 120.799 120.570 -0.345 0.000 2.703 181 I HA -0.066 4.105 4.170 0.002 0.000 0.259 181 I C 1.878 177.695 176.117 -0.500 0.000 1.151 181 I CA 0.702 61.730 61.300 -0.454 0.000 1.470 181 I CB -0.240 37.341 38.000 -0.699 0.000 1.112 181 I HN 0.067 nan 8.210 nan 0.000 0.437 182 L N 0.211 121.093 121.223 -0.570 0.000 2.640 182 L HA 0.279 4.620 4.340 0.002 0.000 0.230 182 L C 0.371 177.069 176.870 -0.287 0.000 1.123 182 L CA 0.100 54.683 54.840 -0.429 0.000 0.900 182 L CB -0.706 41.066 42.059 -0.478 0.000 1.146 182 L HN 0.250 nan 8.230 nan 0.000 0.484 183 N N 0.825 119.335 118.700 -0.317 0.000 2.580 183 N HA -0.236 4.506 4.740 0.002 0.000 0.301 183 N C -0.180 175.172 175.510 -0.263 0.000 1.276 183 N CA 0.993 53.844 53.050 -0.331 0.000 0.711 183 N CB -0.374 37.959 38.487 -0.257 0.000 0.978 183 N HN 0.186 nan 8.380 nan 0.000 0.538 184 S N 2.457 117.987 115.700 -0.283 0.000 2.835 184 S HA 0.266 4.738 4.470 0.002 0.000 0.140 184 S C -1.841 172.687 174.600 -0.119 0.000 1.131 184 S CA -0.803 57.309 58.200 -0.146 0.000 1.110 184 S CB 0.820 64.004 63.200 -0.026 0.000 1.683 184 S HN 0.203 nan 8.310 nan 0.000 0.473 185 P HA -0.256 nan 4.420 nan 0.000 0.219 185 P C 1.537 178.820 177.300 -0.028 0.000 1.158 185 P CA 1.787 64.912 63.100 0.042 0.000 0.895 185 P CB 0.094 31.831 31.700 0.061 0.000 0.792 186 E N 0.396 120.570 120.200 -0.044 0.000 2.051 186 E HA -0.211 4.141 4.350 0.002 0.000 0.192 186 E C 1.628 178.165 176.600 -0.105 0.000 0.991 186 E CA 1.283 57.652 56.400 -0.053 0.000 0.799 186 E CB -0.652 29.021 29.700 -0.045 0.000 0.748 186 E HN 0.182 nan 8.360 nan 0.000 0.449 187 K N 0.063 120.377 120.400 -0.142 0.000 2.439 187 K HA 0.062 4.384 4.320 0.002 0.000 0.197 187 K C 1.854 178.183 176.600 -0.450 0.000 1.041 187 K CA 0.583 56.677 56.287 -0.321 0.000 0.970 187 K CB 0.217 32.548 32.500 -0.281 0.000 0.773 187 K HN 0.253 nan 8.250 nan 0.000 0.479 188 A N 0.457 123.143 122.820 -0.222 0.000 1.887 188 A HA -0.064 4.257 4.320 0.002 0.000 0.212 188 A C 2.253 179.823 177.584 -0.024 0.000 1.198 188 A CA 0.614 52.545 52.037 -0.176 0.000 0.628 188 A CB -0.583 18.216 19.000 -0.335 0.000 0.847 188 A HN 0.327 nan 8.150 nan 0.000 0.449 189 C N 0.312 119.618 119.300 0.009 0.000 2.440 189 C HA -0.051 4.410 4.460 0.002 0.000 0.278 189 C C 3.421 178.434 174.990 0.038 0.000 1.295 189 C CA 1.317 60.405 59.018 0.118 0.000 1.738 189 C CB -1.062 26.739 27.740 0.103 0.000 1.987 189 C HN 0.771 nan 8.230 nan 0.000 0.492 190 S N 1.287 116.969 115.700 -0.031 0.000 2.338 190 S HA -0.158 4.313 4.470 0.002 0.000 0.218 190 S C 1.832 176.408 174.600 -0.039 0.000 1.032 190 S CA 1.392 59.568 58.200 -0.039 0.000 0.999 190 S CB -0.866 62.291 63.200 -0.072 0.000 0.905 190 S HN 0.356 nan 8.310 nan 0.000 0.439 191 L N 2.298 123.445 121.223 -0.126 0.000 2.064 191 L HA -0.056 4.285 4.340 0.002 0.000 0.216 191 L C 2.619 179.494 176.870 0.010 0.000 1.077 191 L CA 1.985 56.745 54.840 -0.134 0.000 0.766 191 L CB -1.448 40.385 42.059 -0.377 0.000 0.890 191 L HN 0.511 nan 8.230 nan 0.000 0.435 192 A N -1.850 120.996 122.820 0.044 0.000 2.030 192 A HA -0.090 4.231 4.320 0.002 0.000 0.215 192 A C 2.384 180.034 177.584 0.111 0.000 1.164 192 A CA 0.987 53.083 52.037 0.099 0.000 0.697 192 A CB -0.360 18.714 19.000 0.123 0.000 0.827 192 A HN 0.413 nan 8.150 nan 0.000 0.457 193 K N -0.663 119.785 120.400 0.079 0.000 2.155 193 K HA -0.063 4.259 4.320 0.002 0.000 0.203 193 K C 1.764 178.452 176.600 0.147 0.000 1.052 193 K CA 1.529 57.868 56.287 0.086 0.000 0.948 193 K CB -0.056 32.466 32.500 0.038 0.000 0.728 193 K HN 0.427 nan 8.250 nan 0.000 0.448 194 T N 0.492 115.116 114.554 0.117 0.000 2.770 194 T HA -0.018 4.333 4.350 0.002 0.000 0.258 194 T C 1.805 176.588 174.700 0.138 0.000 1.039 194 T CA 1.065 63.235 62.100 0.116 0.000 1.143 194 T CB -0.185 68.742 68.868 0.098 0.000 0.866 194 T HN 0.321 nan 8.240 nan 0.000 0.428 195 A N 1.036 123.954 122.820 0.162 0.000 1.927 195 A HA -0.146 4.176 4.320 0.002 0.000 0.220 195 A C 2.005 179.674 177.584 0.142 0.000 1.185 195 A CA 1.776 53.909 52.037 0.161 0.000 0.639 195 A CB -0.968 18.145 19.000 0.189 0.000 0.820 195 A HN 0.513 nan 8.150 nan 0.000 0.451 196 F N 0.679 120.653 119.950 0.041 0.000 2.074 196 F HA -0.081 4.447 4.527 0.002 0.000 0.293 196 F C 1.880 177.693 175.800 0.023 0.000 1.116 196 F CA 1.943 59.958 58.000 0.025 0.000 1.212 196 F CB -0.222 38.783 39.000 0.008 0.000 0.998 196 F HN 0.193 nan 8.300 nan 0.000 0.471 197 D N 0.381 120.939 120.400 0.263 0.000 2.178 197 D HA -0.163 4.479 4.640 0.002 0.000 0.201 197 D C 2.118 178.420 176.300 0.004 0.000 0.980 197 D CA 1.363 55.445 54.000 0.137 0.000 0.842 197 D CB -0.302 40.601 40.800 0.170 0.000 0.948 197 D HN 0.518 nan 8.370 nan 0.000 0.472 198 E N 0.227 120.435 120.200 0.014 0.000 2.152 198 E HA -0.061 4.291 4.350 0.002 0.000 0.192 198 E C 2.038 178.609 176.600 -0.049 0.000 0.983 198 E CA 0.721 57.117 56.400 -0.007 0.000 0.818 198 E CB 0.047 29.758 29.700 0.018 0.000 0.758 198 E HN 0.174 nan 8.360 nan 0.000 0.467 199 A N 1.096 123.859 122.820 -0.095 0.000 1.969 199 A HA -0.113 4.208 4.320 0.002 0.000 0.218 199 A C 2.091 179.568 177.584 -0.178 0.000 1.169 199 A CA 0.740 52.698 52.037 -0.131 0.000 0.635 199 A CB -0.317 18.587 19.000 -0.160 0.000 0.810 199 A HN 0.208 nan 8.150 nan 0.000 0.445 200 I N -0.868 119.550 120.570 -0.254 0.000 2.617 200 I HA -0.091 4.081 4.170 0.002 0.000 0.256 200 I C 2.478 178.534 176.117 -0.102 0.000 1.167 200 I CA 0.805 61.969 61.300 -0.226 0.000 1.469 200 I CB 0.044 37.862 38.000 -0.303 0.000 1.098 200 I HN 0.329 nan 8.210 nan 0.000 0.436 201 A N -0.319 122.460 122.820 -0.069 0.000 2.119 201 A HA -0.036 4.285 4.320 0.002 0.000 0.216 201 A C 1.293 178.857 177.584 -0.033 0.000 1.152 201 A CA 0.860 52.877 52.037 -0.034 0.000 0.708 201 A CB -0.210 18.780 19.000 -0.017 0.000 0.805 201 A HN 0.476 nan 8.150 nan 0.000 0.460 202 E N -0.255 119.920 120.200 -0.042 0.000 3.846 202 E HA 0.296 4.648 4.350 0.002 0.000 0.216 202 E C -0.123 176.456 176.600 -0.036 0.000 1.092 202 E CA -0.180 56.201 56.400 -0.032 0.000 1.370 202 E CB 0.442 30.127 29.700 -0.024 0.000 1.227 202 E HN 0.432 nan 8.360 nan 0.000 0.442 203 L N 1.298 122.496 121.223 -0.042 0.000 2.650 203 L HA -0.063 4.278 4.340 0.002 0.000 0.235 203 L C 1.398 178.248 176.870 -0.034 0.000 1.149 203 L CA 0.531 55.347 54.840 -0.039 0.000 0.887 203 L CB -0.175 41.858 42.059 -0.043 0.000 1.021 203 L HN 0.301 nan 8.230 nan 0.000 0.441 204 D N -1.902 118.479 120.400 -0.031 0.000 2.354 204 D HA -0.102 4.539 4.640 0.002 0.000 0.209 204 D C 1.617 177.901 176.300 -0.026 0.000 1.015 204 D CA 0.977 54.958 54.000 -0.031 0.000 0.867 204 D CB -0.136 40.647 40.800 -0.027 0.000 0.933 204 D HN 0.249 nan 8.370 nan 0.000 0.520 205 T N -1.194 113.348 114.554 -0.019 0.000 3.129 205 T HA 0.190 4.541 4.350 0.002 0.000 0.251 205 T C 1.058 175.754 174.700 -0.006 0.000 1.117 205 T CA -0.382 61.712 62.100 -0.010 0.000 1.034 205 T CB -0.371 68.495 68.868 -0.004 0.000 0.968 205 T HN 0.013 nan 8.240 nan 0.000 0.526 206 L N 3.681 124.901 121.223 -0.005 0.000 2.361 206 L HA 0.304 4.645 4.340 0.002 0.000 0.278 206 L C 0.769 177.648 176.870 0.015 0.000 1.113 206 L CA -0.645 54.206 54.840 0.019 0.000 0.849 206 L CB 0.500 42.587 42.059 0.047 0.000 1.155 206 L HN 0.327 nan 8.230 nan 0.000 0.452 207 S N 0.813 116.528 115.700 0.025 0.000 2.601 207 S HA 0.104 4.576 4.470 0.002 0.000 0.271 207 S C 0.912 175.572 174.600 0.099 0.000 1.305 207 S CA -0.599 57.617 58.200 0.026 0.000 1.022 207 S CB 1.605 64.808 63.200 0.005 0.000 0.940 207 S HN 0.717 nan 8.310 nan 0.000 0.525 208 E N 1.295 121.543 120.200 0.080 0.000 2.160 208 E HA -0.278 4.074 4.350 0.002 0.000 0.195 208 E C 1.770 178.520 176.600 0.250 0.000 0.991 208 E CA 1.882 58.391 56.400 0.181 0.000 0.810 208 E CB -0.350 29.389 29.700 0.066 0.000 0.742 208 E HN 0.895 nan 8.360 nan 0.000 0.466 209 E N 0.076 120.342 120.200 0.110 0.000 2.204 209 E HA -0.148 4.203 4.350 0.002 0.000 0.194 209 E C 1.640 178.251 176.600 0.018 0.000 0.989 209 E CA 1.456 57.887 56.400 0.051 0.000 0.824 209 E CB -0.106 29.602 29.700 0.013 0.000 0.756 209 E HN 0.327 nan 8.360 nan 0.000 0.477 210 S N -0.513 115.207 115.700 0.032 0.000 2.666 210 S HA 0.006 4.478 4.470 0.002 0.000 0.239 210 S C 1.621 176.214 174.600 -0.012 0.000 1.031 210 S CA -0.262 57.925 58.200 -0.023 0.000 1.015 210 S CB -0.656 62.502 63.200 -0.070 0.000 0.981 210 S HN 0.517 nan 8.310 nan 0.000 0.547 211 Y N 2.098 122.380 120.300 -0.030 0.000 2.421 211 Y HA 0.294 4.845 4.550 0.002 0.000 0.292 211 Y C 1.741 177.632 175.900 -0.014 0.000 1.136 211 Y CA 0.855 58.940 58.100 -0.025 0.000 1.255 211 Y CB -0.311 38.135 38.460 -0.023 0.000 0.991 211 Y HN 0.115 nan 8.280 nan 0.000 0.552 212 K N 0.227 120.220 120.400 -0.679 0.000 2.044 212 K HA -0.128 4.194 4.320 0.002 0.000 0.204 212 K C 1.807 178.291 176.600 -0.194 0.000 1.049 212 K CA 1.167 57.160 56.287 -0.491 0.000 0.945 212 K CB -0.295 31.904 32.500 -0.501 0.000 0.724 212 K HN 0.211 nan 8.250 nan 0.000 0.440 213 D N 0.694 121.010 120.400 -0.140 0.000 2.116 213 D HA -0.135 4.507 4.640 0.002 0.000 0.193 213 D C 1.776 178.065 176.300 -0.018 0.000 0.998 213 D CA 1.425 55.393 54.000 -0.054 0.000 0.836 213 D CB 0.016 40.797 40.800 -0.033 0.000 0.951 213 D HN -0.033 nan 8.370 nan 0.000 0.449 214 S N -1.035 114.656 115.700 -0.016 0.000 2.345 214 S HA -0.122 4.350 4.470 0.002 0.000 0.220 214 S C 2.109 176.715 174.600 0.010 0.000 1.031 214 S CA 1.467 59.674 58.200 0.011 0.000 0.996 214 S CB -0.604 62.605 63.200 0.016 0.000 0.882 214 S HN 0.307 nan 8.310 nan 0.000 0.445 215 T N 2.465 117.021 114.554 0.004 0.000 2.788 215 T HA -0.047 4.304 4.350 0.002 0.000 0.268 215 T C 1.768 176.479 174.700 0.018 0.000 1.044 215 T CA 1.076 63.186 62.100 0.016 0.000 1.139 215 T CB -0.424 68.471 68.868 0.044 0.000 0.867 215 T HN 0.188 nan 8.240 nan 0.000 0.454 216 L N 0.972 122.194 121.223 -0.002 0.000 2.017 216 L HA 0.032 4.373 4.340 0.002 0.000 0.208 216 L C 2.087 178.975 176.870 0.029 0.000 1.073 216 L CA 1.718 56.562 54.840 0.007 0.000 0.745 216 L CB -0.575 41.478 42.059 -0.009 0.000 0.894 216 L HN 0.299 nan 8.230 nan 0.000 0.432 217 I N -1.178 119.413 120.570 0.035 0.000 2.493 217 I HA -0.293 3.878 4.170 0.002 0.000 0.254 217 I C 2.342 178.509 176.117 0.084 0.000 1.160 217 I CA 1.279 62.611 61.300 0.053 0.000 1.445 217 I CB -0.247 37.789 38.000 0.061 0.000 1.086 217 I HN 0.320 nan 8.210 nan 0.000 0.433 218 M N -0.372 119.282 119.600 0.091 0.000 2.200 218 M HA -0.203 4.278 4.480 0.002 0.000 0.265 218 M C 2.296 178.781 176.300 0.308 0.000 1.066 218 M CA 1.697 57.103 55.300 0.178 0.000 1.127 218 M CB -0.327 32.271 32.600 -0.004 0.000 1.379 218 M HN 0.186 nan 8.290 nan 0.000 0.420 219 Q N 0.385 120.289 119.800 0.173 0.000 2.124 219 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 219 Q C 2.039 178.057 176.000 0.030 0.000 0.977 219 Q CA 1.216 57.087 55.803 0.115 0.000 0.850 219 Q CB -0.189 28.586 28.738 0.062 0.000 0.901 219 Q HN 0.540 nan 8.270 nan 0.000 0.429 220 L N 0.080 121.315 121.223 0.020 0.000 2.093 220 L HA -0.182 4.159 4.340 0.002 0.000 0.208 220 L C 2.237 179.054 176.870 -0.089 0.000 1.085 220 L CA 0.742 55.560 54.840 -0.038 0.000 0.755 220 L CB -0.441 41.610 42.059 -0.013 0.000 0.904 220 L HN 0.273 nan 8.230 nan 0.000 0.435 221 L N -0.381 120.835 121.223 -0.012 0.000 1.989 221 L HA -0.241 4.100 4.340 0.002 0.000 0.211 221 L C 2.894 179.639 176.870 -0.208 0.000 1.071 221 L CA 1.448 56.266 54.840 -0.037 0.000 0.749 221 L CB -0.437 41.733 42.059 0.185 0.000 0.890 221 L HN 0.203 nan 8.230 nan 0.000 0.431 222 R N -0.189 120.157 120.500 -0.258 0.000 2.075 222 R HA -0.164 4.177 4.340 0.002 0.000 0.232 222 R C 1.976 178.076 176.300 -0.334 0.000 1.126 222 R CA 1.571 57.396 56.100 -0.458 0.000 0.963 222 R CB -0.128 29.849 30.300 -0.539 0.000 0.858 222 R HN 0.346 nan 8.270 nan 0.000 0.435 223 D N 0.321 120.567 120.400 -0.256 0.000 2.106 223 D HA -0.184 4.458 4.640 0.002 0.000 0.191 223 D C 1.537 177.589 176.300 -0.413 0.000 0.997 223 D CA 1.284 55.128 54.000 -0.260 0.000 0.834 223 D CB -0.511 40.173 40.800 -0.194 0.000 0.956 223 D HN 0.178 nan 8.370 nan 0.000 0.448 224 N N 0.098 118.462 118.700 -0.561 0.000 2.104 224 N HA -0.122 4.619 4.740 0.002 0.000 0.190 224 N C 1.768 176.546 175.510 -1.220 0.000 1.024 224 N CA 0.382 52.767 53.050 -1.107 0.000 0.853 224 N CB -0.430 37.293 38.487 -1.274 0.000 1.008 224 N HN 0.099 nan 8.380 nan 0.000 0.424 225 L N 0.746 121.586 121.223 -0.639 0.000 2.046 225 L HA -0.092 4.250 4.340 0.002 0.000 0.208 225 L C 2.132 178.861 176.870 -0.235 0.000 1.077 225 L CA 1.533 56.186 54.840 -0.311 0.000 0.747 225 L CB -1.166 40.749 42.059 -0.240 0.000 0.896 225 L HN 0.176 nan 8.230 nan 0.000 0.432 226 T N -0.616 113.774 114.554 -0.272 0.000 2.708 226 T HA -0.224 4.127 4.350 0.002 0.000 0.266 226 T C 1.858 176.464 174.700 -0.157 0.000 1.037 226 T CA 1.541 63.530 62.100 -0.184 0.000 1.146 226 T CB -0.466 68.296 68.868 -0.178 0.000 0.865 226 T HN 0.164 nan 8.240 nan 0.000 0.435 227 L N 0.139 121.208 121.223 -0.256 0.000 2.012 227 L HA -0.046 4.296 4.340 0.002 0.000 0.210 227 L C 1.659 178.515 176.870 -0.023 0.000 1.073 227 L CA 1.610 56.337 54.840 -0.188 0.000 0.748 227 L CB -0.681 41.184 42.059 -0.323 0.000 0.891 227 L HN 0.374 nan 8.230 nan 0.000 0.431 228 W N -0.526 120.672 121.300 -0.170 0.000 3.310 228 W HA 0.136 4.798 4.660 0.003 0.000 0.259 228 W C 1.467 177.938 176.519 -0.080 0.000 1.324 228 W CA 0.750 57.987 57.345 -0.180 0.000 1.636 228 W CB -1.405 27.835 29.460 -0.367 0.000 1.104 228 W HN 0.235 nan 8.180 nan 0.000 0.722 229 T N -1.888 112.729 114.554 0.105 0.000 2.975 229 T HA 0.183 4.535 4.350 0.002 0.000 0.261 229 T C 1.505 176.229 174.700 0.040 0.000 0.984 229 T CA 0.483 62.620 62.100 0.060 0.000 0.911 229 T CB 0.048 68.926 68.868 0.017 0.000 1.127 229 T HN 0.019 nan 8.240 nan 0.000 0.514 230 S N 0.000 115.720 115.700 0.034 0.000 2.498 230 S HA 0.000 4.471 4.470 0.002 0.000 0.327 230 S CA 0.000 58.212 58.200 0.019 0.000 1.107 230 S CB 0.000 63.212 63.200 0.021 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517