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 2v4d_1_E DATA FIRST_RESID 13 DATA SEQUENCE PEVGIVTLEA QTVTLNTELP GRTNAFRIAE VRPQVNGIIL KRLFKEGSDV DATA SEQUENCE KAGQQLYQID PATYEADYQS AQANLASTQE QAQRYKLLVA DQAVSKQQYA DATA SEQUENCE DANAAYLQSK AAVEQARINL RYTKVLSPIS GRIGRSAVTE GALVTNGQAN DATA SEQUENCE AMATVQQLDP IYVDVTQPST ALLRLRRELA SGQLERAGDN AAKVSLKLED DATA SEQUENCE GSQYPLEGRL EFSEVSVDEG TGSVTIRAVF PNPNNELLPG MFVHAQLQEG DATA SEQUENCE VKQKAILAPQ QGVTRDLKGQ ATALVVNAQN KVELRVIKAD RVIGDKWLVT DATA SEQUENCE EGLNAGDKII TEGLQFVQPG VEVKTVP 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.301 177.300 0.001 0.000 1.155 13 P CA 0.000 63.100 63.100 0.001 0.000 0.800 13 P CB 0.000 31.701 31.700 0.001 0.000 0.726 14 E N 0.023 120.223 120.200 0.001 0.000 2.367 14 E HA 0.881 5.231 4.350 0.000 0.000 0.273 14 E C -1.056 175.544 176.600 0.001 0.000 0.903 14 E CA -0.189 56.212 56.400 0.001 0.000 0.764 14 E CB 2.254 31.955 29.700 0.001 0.000 1.252 14 E HN 1.008 nan 8.360 nan 0.000 0.446 15 V N -0.873 119.042 119.914 0.001 0.000 3.167 15 V HA 0.935 5.055 4.120 0.000 0.000 0.310 15 V C 0.577 176.671 176.094 0.001 0.000 1.207 15 V CA -0.417 61.883 62.300 0.001 0.000 1.059 15 V CB 2.469 34.292 31.823 0.001 0.000 1.079 15 V HN 1.204 nan 8.190 nan 0.000 0.446 16 G N 0.642 109.442 108.800 0.001 0.000 3.628 16 G HA2 0.717 4.677 3.960 0.000 0.000 0.328 16 G HA3 0.717 4.677 3.960 0.000 0.000 0.328 16 G C -0.207 174.693 174.900 0.001 0.000 1.200 16 G CA 0.547 45.648 45.100 0.001 0.000 1.364 16 G HN 1.894 nan 8.290 nan 0.000 0.503 17 I N 0.066 120.637 120.570 0.001 0.000 2.720 17 I HA 0.795 4.965 4.170 0.000 0.000 0.287 17 I C 0.460 176.578 176.117 0.001 0.000 1.090 17 I CA -0.750 60.551 61.300 0.001 0.000 1.384 17 I CB 0.673 38.673 38.000 0.001 0.000 1.420 17 I HN 0.826 nan 8.210 nan 0.000 0.575 18 V N 3.295 123.210 119.914 0.001 0.000 2.540 18 V HA 0.840 4.960 4.120 0.000 0.000 0.302 18 V C 0.619 176.714 176.094 0.002 0.000 1.035 18 V CA -0.369 61.932 62.300 0.002 0.000 0.873 18 V CB 1.155 32.979 31.823 0.002 0.000 0.992 18 V HN 1.753 nan 8.190 nan 0.000 0.428 19 T N 3.350 117.905 114.554 0.002 0.000 2.751 19 T HA 0.720 5.070 4.350 0.000 0.000 0.290 19 T C 0.093 174.794 174.700 0.002 0.000 0.919 19 T CA 0.518 62.619 62.100 0.002 0.000 1.136 19 T CB -0.404 68.465 68.868 0.001 0.000 0.875 19 T HN 2.299 nan 8.240 nan 0.000 0.532 20 L N 1.833 123.058 121.223 0.002 0.000 2.410 20 L HA 0.847 5.188 4.340 0.000 0.000 0.273 20 L C 0.421 177.293 176.870 0.002 0.000 1.152 20 L CA -0.296 54.545 54.840 0.002 0.000 0.855 20 L CB -0.791 41.270 42.059 0.002 0.000 1.129 20 L HN 1.242 nan 8.230 nan 0.000 0.463 21 E N 2.558 122.760 120.200 0.002 0.000 2.340 21 E HA 0.802 5.152 4.350 0.000 0.000 0.273 21 E C -0.008 176.593 176.600 0.002 0.000 0.891 21 E CA -0.513 55.889 56.400 0.002 0.000 0.757 21 E CB 1.511 31.212 29.700 0.002 0.000 1.231 21 E HN 2.530 nan 8.360 nan 0.000 0.439 22 A N 0.905 123.726 122.820 0.003 0.000 2.491 22 A HA 0.581 4.901 4.320 0.000 0.000 0.261 22 A C 0.588 178.174 177.584 0.003 0.000 1.101 22 A CA 0.860 52.899 52.037 0.003 0.000 0.772 22 A CB -0.684 18.318 19.000 0.003 0.000 1.043 22 A HN 1.497 nan 8.150 nan 0.000 0.501 23 Q N 0.892 120.694 119.800 0.003 0.000 2.297 23 Q HA 0.742 5.082 4.340 0.000 0.000 0.268 23 Q C 0.142 176.144 176.000 0.004 0.000 1.045 23 Q CA -0.200 55.605 55.803 0.003 0.000 0.861 23 Q CB 0.745 29.485 28.738 0.003 0.000 1.344 23 Q HN 1.847 nan 8.270 nan 0.000 0.452 24 T N -0.175 114.382 114.554 0.004 0.000 2.817 24 T HA 0.722 5.072 4.350 0.000 0.000 0.293 24 T C 0.092 174.795 174.700 0.005 0.000 0.964 24 T CA 0.323 62.426 62.100 0.005 0.000 1.085 24 T CB -0.169 68.702 68.868 0.005 0.000 0.921 24 T HN 2.013 nan 8.240 nan 0.000 0.502 25 V N 0.916 120.834 119.914 0.006 0.000 2.971 25 V HA 0.981 5.101 4.120 0.000 0.000 0.309 25 V C 0.135 176.234 176.094 0.009 0.000 1.130 25 V CA -0.592 61.712 62.300 0.007 0.000 0.964 25 V CB 1.714 33.541 31.823 0.006 0.000 1.029 25 V HN 1.310 nan 8.190 nan 0.000 0.427 26 T N 3.792 118.352 114.554 0.010 0.000 2.788 26 T HA 0.791 5.141 4.350 0.000 0.000 0.296 26 T C -0.474 174.234 174.700 0.013 0.000 1.009 26 T CA -0.424 61.683 62.100 0.012 0.000 0.949 26 T CB -0.007 68.869 68.868 0.013 0.000 0.946 26 T HN 0.792 nan 8.240 nan 0.000 0.453 27 L N 2.259 123.491 121.223 0.015 0.000 2.303 27 L HA 0.595 4.935 4.340 0.000 0.000 0.256 27 L C -0.458 176.425 176.870 0.023 0.000 1.034 27 L CA -1.674 53.176 54.840 0.016 0.000 0.832 27 L CB 2.096 44.163 42.059 0.013 0.000 1.403 27 L HN 0.618 nan 8.230 nan 0.000 0.419 28 N N -0.342 118.373 118.700 0.025 0.000 2.487 28 N HA 0.307 5.047 4.740 0.000 0.000 0.292 28 N C -0.792 174.742 175.510 0.039 0.000 1.108 28 N CA -0.539 52.533 53.050 0.036 0.000 0.956 28 N CB 1.351 39.862 38.487 0.040 0.000 1.176 28 N HN 0.443 nan 8.380 nan 0.000 0.484 29 T N 0.776 115.362 114.554 0.054 0.000 2.817 29 T HA 0.143 4.494 4.350 0.000 0.000 0.293 29 T C 0.123 174.869 174.700 0.078 0.000 0.964 29 T CA -0.292 61.845 62.100 0.061 0.000 1.085 29 T CB 0.721 69.631 68.868 0.071 0.000 0.921 29 T HN 0.309 nan 8.240 nan 0.000 0.502 30 E N 3.213 123.461 120.200 0.079 0.000 2.063 30 E HA 0.251 4.601 4.350 0.000 0.000 0.265 30 E C -0.551 176.155 176.600 0.176 0.000 0.919 30 E CA -0.366 56.106 56.400 0.121 0.000 0.756 30 E CB 0.906 30.636 29.700 0.049 0.000 1.120 30 E HN 0.491 nan 8.360 nan 0.000 0.414 31 L N 6.130 127.455 121.223 0.170 0.000 2.261 31 L HA 0.335 4.675 4.340 0.000 0.000 0.289 31 L C -1.948 174.985 176.870 0.105 0.000 1.059 31 L CA -1.969 52.948 54.840 0.128 0.000 0.816 31 L CB 0.362 42.482 42.059 0.101 0.000 1.191 31 L HN 0.191 nan 8.230 nan 0.000 0.431 32 P HA 0.338 nan 4.420 nan 0.000 0.274 32 P C -0.197 177.023 177.300 -0.134 0.000 1.231 32 P CA 0.095 63.088 63.100 -0.178 0.000 0.790 32 P CB 1.999 33.608 31.700 -0.152 0.000 0.951 33 G N 1.327 110.019 108.800 -0.179 0.000 2.441 33 G HA2 0.430 4.390 3.960 0.000 0.000 0.294 33 G HA3 0.430 4.390 3.960 0.000 0.000 0.294 33 G C -1.589 173.253 174.900 -0.098 0.000 1.393 33 G CA -0.775 44.259 45.100 -0.111 0.000 0.796 33 G HN 0.418 nan 8.290 nan 0.000 0.494 34 R N -0.182 120.278 120.500 -0.066 0.000 2.740 34 R HA 0.643 4.983 4.340 0.000 0.000 0.282 34 R C -0.184 176.140 176.300 0.039 0.000 0.969 34 R CA -0.617 55.473 56.100 -0.016 0.000 0.918 34 R CB 1.970 32.230 30.300 -0.066 0.000 1.175 34 R HN 0.773 nan 8.270 nan 0.000 0.464 35 T N -0.017 114.579 114.554 0.071 0.000 2.897 35 T HA 0.384 4.734 4.350 0.000 0.000 0.294 35 T C 0.092 174.849 174.700 0.096 0.000 1.004 35 T CA -0.733 61.419 62.100 0.086 0.000 1.106 35 T CB 0.870 69.773 68.868 0.058 0.000 0.949 35 T HN 0.401 nan 8.240 nan 0.000 0.520 36 N N -0.005 118.778 118.700 0.137 0.000 2.329 36 N HA 0.513 5.253 4.740 0.000 0.000 0.282 36 N C -0.718 174.901 175.510 0.183 0.000 1.198 36 N CA -0.731 52.404 53.050 0.141 0.000 0.790 36 N CB 2.286 40.850 38.487 0.128 0.000 1.579 36 N HN 0.950 nan 8.380 nan 0.000 0.475 37 A N 0.607 123.512 122.820 0.143 0.000 2.520 37 A HA 0.062 4.382 4.320 0.000 0.000 0.235 37 A C 0.852 178.553 177.584 0.194 0.000 1.065 37 A CA 0.065 52.185 52.037 0.138 0.000 0.764 37 A CB -0.212 18.846 19.000 0.097 0.000 1.002 37 A HN 0.712 nan 8.150 nan 0.000 0.502 38 F N 1.100 121.010 119.950 -0.067 0.000 2.186 38 F HA 0.079 4.606 4.527 0.000 0.000 0.299 38 F C 1.258 177.060 175.800 0.003 0.000 1.090 38 F CA 1.899 59.747 58.000 -0.254 0.000 1.307 38 F CB 0.094 38.889 39.000 -0.342 0.000 1.019 38 F HN 0.630 nan 8.300 nan 0.000 0.489 39 R N 0.152 120.708 120.500 0.094 0.000 2.561 39 R HA 0.479 4.819 4.340 0.000 0.000 0.266 39 R C -1.920 174.411 176.300 0.052 0.000 1.091 39 R CA -0.527 55.597 56.100 0.041 0.000 0.927 39 R CB 1.413 31.752 30.300 0.064 0.000 1.240 39 R HN 0.036 nan 8.270 nan 0.000 0.449 40 I N 2.442 123.030 120.570 0.029 0.000 2.608 40 I HA 0.727 4.897 4.170 0.000 0.000 0.295 40 I C -0.541 175.584 176.117 0.013 0.000 1.049 40 I CA -0.902 60.412 61.300 0.024 0.000 1.063 40 I CB 2.204 40.219 38.000 0.024 0.000 1.248 40 I HN 0.749 nan 8.210 nan 0.000 0.424 41 A N 4.444 127.269 122.820 0.009 0.000 2.556 41 A HA 0.764 5.084 4.320 0.000 0.000 0.294 41 A C -1.262 176.323 177.584 0.001 0.000 1.091 41 A CA -0.590 51.449 52.037 0.003 0.000 0.704 41 A CB 1.885 20.885 19.000 0.000 0.000 1.300 41 A HN 0.720 nan 8.150 nan 0.000 0.406 42 E N -0.054 120.147 120.200 0.003 0.000 2.207 42 E HA 0.565 4.916 4.350 0.000 0.000 0.270 42 E C -1.254 175.352 176.600 0.009 0.000 0.927 42 E CA -0.813 55.591 56.400 0.006 0.000 0.799 42 E CB 2.309 32.013 29.700 0.005 0.000 1.172 42 E HN 0.410 nan 8.360 nan 0.000 0.404 43 V N 3.019 122.945 119.914 0.020 0.000 2.394 43 V HA 0.524 4.644 4.120 0.000 0.000 0.282 43 V C -0.085 176.020 176.094 0.018 0.000 1.031 43 V CA -0.595 61.727 62.300 0.037 0.000 0.881 43 V CB 0.992 32.868 31.823 0.089 0.000 0.982 43 V HN 0.605 nan 8.190 nan 0.000 0.451 44 R N 4.636 125.137 120.500 0.001 0.000 2.740 44 R HA 0.568 4.908 4.340 0.000 0.000 0.273 44 R C -2.906 173.363 176.300 -0.052 0.000 0.998 44 R CA -1.626 54.453 56.100 -0.035 0.000 0.900 44 R CB 2.977 33.256 30.300 -0.035 0.000 1.223 44 R HN 0.495 nan 8.270 nan 0.000 0.466 45 P HA 0.155 nan 4.420 nan 0.000 0.281 45 P C -0.959 176.254 177.300 -0.146 0.000 1.249 45 P CA -0.321 62.721 63.100 -0.096 0.000 0.810 45 P CB 1.213 32.853 31.700 -0.100 0.000 1.008 46 Q N 0.216 119.880 119.800 -0.227 0.000 2.112 46 Q HA 0.289 4.629 4.340 0.000 0.000 0.222 46 Q C -0.018 175.713 176.000 -0.448 0.000 0.798 46 Q CA -0.236 55.295 55.803 -0.454 0.000 1.060 46 Q CB 1.047 29.227 28.738 -0.930 0.000 1.184 46 Q HN 0.400 nan 8.270 nan 0.000 0.475 47 V N -3.076 116.701 119.914 -0.228 0.000 3.178 47 V HA 0.562 4.682 4.120 0.000 0.000 0.302 47 V C -1.188 174.901 176.094 -0.010 0.000 1.262 47 V CA -1.318 60.900 62.300 -0.137 0.000 1.030 47 V CB 2.043 33.724 31.823 -0.236 0.000 1.074 47 V HN -0.009 nan 8.190 nan 0.000 0.438 48 N N 1.137 119.898 118.700 0.102 0.000 2.524 48 N HA 0.857 5.597 4.740 0.000 0.000 0.283 48 N C 0.218 175.835 175.510 0.179 0.000 1.142 48 N CA 0.755 53.866 53.050 0.102 0.000 0.984 48 N CB 1.757 40.291 38.487 0.078 0.000 1.155 48 N HN 1.468 nan 8.380 nan 0.000 0.467 49 G N 0.031 108.891 108.800 0.098 0.000 2.317 49 G HA2 0.230 4.190 3.960 0.000 0.000 0.293 49 G HA3 0.230 4.190 3.960 0.000 0.000 0.293 49 G C -1.744 173.186 174.900 0.050 0.000 1.287 49 G CA -0.623 44.537 45.100 0.100 0.000 0.850 49 G HN 0.304 nan 8.290 nan 0.000 0.515 50 I N 1.131 121.731 120.570 0.049 0.000 2.412 50 I HA 0.393 4.563 4.170 0.000 0.000 0.296 50 I C 0.287 176.432 176.117 0.046 0.000 0.987 50 I CA -1.070 60.250 61.300 0.033 0.000 1.180 50 I CB 1.514 39.528 38.000 0.024 0.000 1.340 50 I HN 0.286 nan 8.210 nan 0.000 0.455 51 I N 6.647 127.240 120.570 0.037 0.000 2.517 51 I HA 0.033 4.203 4.170 0.000 0.000 0.285 51 I C 1.271 177.434 176.117 0.076 0.000 1.106 51 I CA 0.329 61.668 61.300 0.065 0.000 1.402 51 I CB 0.690 38.730 38.000 0.067 0.000 1.399 51 I HN 0.521 nan 8.210 nan 0.000 0.535 52 L N 5.998 127.274 121.223 0.090 0.000 2.116 52 L HA 0.059 4.399 4.340 0.000 0.000 0.200 52 L C 0.890 177.804 176.870 0.073 0.000 1.084 52 L CA 1.018 55.900 54.840 0.071 0.000 0.766 52 L CB 0.054 42.153 42.059 0.068 0.000 0.930 52 L HN 0.543 nan 8.230 nan 0.000 0.453 53 K N -0.361 120.097 120.400 0.096 0.000 2.435 53 K HA 0.364 4.685 4.320 0.000 0.000 0.251 53 K C -0.636 176.031 176.600 0.112 0.000 0.954 53 K CA -0.684 55.647 56.287 0.074 0.000 0.820 53 K CB 2.549 35.076 32.500 0.044 0.000 1.292 53 K HN -0.126 nan 8.250 nan 0.000 0.436 54 R N 3.162 123.673 120.500 0.019 0.000 2.505 54 R HA 0.150 4.490 4.340 0.000 0.000 0.284 54 R C -0.687 175.473 176.300 -0.234 0.000 1.324 54 R CA -0.535 55.490 56.100 -0.125 0.000 1.432 54 R CB -0.081 30.113 30.300 -0.178 0.000 1.107 54 R HN 0.408 nan 8.270 nan 0.000 0.587 55 L N 4.139 125.304 121.223 -0.097 0.000 2.697 55 L HA 0.295 4.635 4.340 0.000 0.000 0.239 55 L C -0.452 176.444 176.870 0.044 0.000 1.430 55 L CA 0.052 54.866 54.840 -0.043 0.000 1.193 55 L CB -1.484 40.581 42.059 0.010 0.000 1.516 55 L HN 0.337 nan 8.230 nan 0.000 0.439 56 F N -2.189 117.672 119.950 -0.148 0.000 2.672 56 F HA 0.555 5.082 4.527 0.000 0.000 0.311 56 F C -0.496 175.249 175.800 -0.092 0.000 1.113 56 F CA -1.568 56.359 58.000 -0.121 0.000 0.996 56 F CB 1.281 40.188 39.000 -0.155 0.000 1.286 56 F HN -0.060 nan 8.300 nan 0.000 0.441 57 K N 3.073 123.519 120.400 0.076 0.000 2.312 57 K HA 0.191 4.511 4.320 0.000 0.000 0.287 57 K C -0.367 176.296 176.600 0.105 0.000 1.062 57 K CA -0.249 56.032 56.287 -0.011 0.000 0.934 57 K CB 0.631 33.143 32.500 0.021 0.000 1.027 57 K HN 0.830 nan 8.250 nan 0.000 0.478 58 E N 2.275 122.463 120.200 -0.020 0.000 2.480 58 E HA -0.036 4.314 4.350 0.000 0.000 0.258 58 E C 0.723 177.389 176.600 0.110 0.000 0.984 58 E CA 0.882 57.351 56.400 0.115 0.000 0.930 58 E CB 0.311 30.030 29.700 0.032 0.000 0.936 58 E HN 0.975 nan 8.360 nan 0.000 0.466 59 G N 2.638 111.523 108.800 0.141 0.000 2.157 59 G HA2 -0.319 3.641 3.960 0.000 0.000 0.239 59 G HA3 -0.319 3.641 3.960 0.000 0.000 0.239 59 G C 0.440 175.383 174.900 0.072 0.000 0.982 59 G CA 0.368 45.518 45.100 0.084 0.000 0.650 59 G HN 0.660 nan 8.290 nan 0.000 0.527 60 S N -0.629 115.130 115.700 0.099 0.000 2.607 60 S HA 0.678 5.148 4.470 0.000 0.000 0.272 60 S C -0.449 174.176 174.600 0.041 0.000 1.166 60 S CA -0.333 57.909 58.200 0.069 0.000 1.021 60 S CB 1.740 64.993 63.200 0.088 0.000 1.113 60 S HN 0.119 nan 8.310 nan 0.000 0.531 61 D N 0.862 121.277 120.400 0.024 0.000 2.308 61 D HA 0.531 5.171 4.640 0.000 0.000 0.242 61 D C -0.456 175.839 176.300 -0.008 0.000 1.059 61 D CA -0.281 53.720 54.000 0.002 0.000 0.830 61 D CB 1.882 42.682 40.800 0.001 0.000 1.161 61 D HN 0.571 nan 8.370 nan 0.000 0.494 62 V N -0.529 119.364 119.914 -0.035 0.000 2.919 62 V HA 0.611 4.731 4.120 0.000 0.000 0.316 62 V C -0.183 175.888 176.094 -0.040 0.000 1.077 62 V CA -0.942 61.329 62.300 -0.049 0.000 0.977 62 V CB 2.269 34.025 31.823 -0.112 0.000 1.039 62 V HN 0.231 nan 8.190 nan 0.000 0.441 63 K N 1.870 122.251 120.400 -0.033 0.000 2.138 63 K HA 0.760 5.080 4.320 0.000 0.000 0.263 63 K C 0.053 176.636 176.600 -0.028 0.000 0.965 63 K CA -0.310 55.962 56.287 -0.025 0.000 0.868 63 K CB 1.908 34.398 32.500 -0.017 0.000 1.083 63 K HN 1.096 nan 8.250 nan 0.000 0.443 64 A N 1.302 124.110 122.820 -0.021 0.000 2.548 64 A HA 0.362 4.682 4.320 0.000 0.000 0.247 64 A C 1.143 178.717 177.584 -0.016 0.000 1.067 64 A CA 1.104 53.130 52.037 -0.018 0.000 0.757 64 A CB -0.809 18.186 19.000 -0.009 0.000 0.996 64 A HN 0.960 nan 8.150 nan 0.000 0.504 65 G N 0.936 109.726 108.800 -0.018 0.000 2.195 65 G HA2 -0.207 3.753 3.960 0.000 0.000 0.224 65 G HA3 -0.207 3.753 3.960 0.000 0.000 0.224 65 G C 0.336 175.227 174.900 -0.015 0.000 0.990 65 G CA 0.302 45.393 45.100 -0.015 0.000 0.639 65 G HN 1.052 nan 8.290 nan 0.000 0.514 66 Q N 0.829 120.617 119.800 -0.020 0.000 2.304 66 Q HA 0.406 4.746 4.340 0.000 0.000 0.260 66 Q C 0.595 176.588 176.000 -0.013 0.000 0.965 66 Q CA -0.279 55.514 55.803 -0.018 0.000 0.898 66 Q CB 0.471 29.192 28.738 -0.028 0.000 1.196 66 Q HN 0.523 nan 8.270 nan 0.000 0.402 67 Q N 3.951 123.753 119.800 0.004 0.000 2.274 67 Q HA -0.006 4.334 4.340 0.000 0.000 0.280 67 Q C -0.182 175.832 176.000 0.023 0.000 1.047 67 Q CA 0.240 56.058 55.803 0.025 0.000 0.907 67 Q CB 0.563 29.321 28.738 0.033 0.000 1.171 67 Q HN 0.827 nan 8.270 nan 0.000 0.381 68 L N 3.570 124.811 121.223 0.030 0.000 2.425 68 L HA 0.226 4.566 4.340 0.000 0.000 0.215 68 L C -0.178 176.635 176.870 -0.096 0.000 1.065 68 L CA 0.106 54.921 54.840 -0.041 0.000 0.842 68 L CB 0.262 42.206 42.059 -0.191 0.000 1.033 68 L HN 0.657 nan 8.230 nan 0.000 0.474 69 Y N -0.873 119.516 120.300 0.148 0.000 2.638 69 Y HA 0.524 5.074 4.550 0.000 0.000 0.339 69 Y C -0.471 175.480 175.900 0.084 0.000 1.084 69 Y CA -1.046 57.133 58.100 0.131 0.000 1.068 69 Y CB 1.660 40.194 38.460 0.124 0.000 1.294 69 Y HN -0.206 nan 8.280 nan 0.000 0.480 70 Q N 1.753 121.714 119.800 0.267 0.000 2.294 70 Q HA 0.515 4.855 4.340 0.000 0.000 0.264 70 Q C -1.938 174.149 176.000 0.146 0.000 0.992 70 Q CA -0.117 55.783 55.803 0.161 0.000 0.747 70 Q CB 0.995 29.801 28.738 0.113 0.000 1.262 70 Q HN 0.641 nan 8.270 nan 0.000 0.452 71 I N 2.583 123.230 120.570 0.128 0.000 2.428 71 I HA 0.160 4.330 4.170 0.000 0.000 0.289 71 I C 0.248 176.446 176.117 0.136 0.000 1.019 71 I CA -0.676 60.697 61.300 0.121 0.000 1.351 71 I CB 0.975 39.047 38.000 0.121 0.000 1.412 71 I HN 0.678 nan 8.210 nan 0.000 0.513 72 D N 9.275 129.745 120.400 0.115 0.000 2.479 72 D HA -0.034 4.606 4.640 0.000 0.000 0.257 72 D C -1.422 174.967 176.300 0.148 0.000 1.230 72 D CA -1.164 52.895 54.000 0.098 0.000 0.912 72 D CB 0.892 41.726 40.800 0.058 0.000 1.130 72 D HN 0.304 nan 8.370 nan 0.000 0.515 73 P HA 0.068 nan 4.420 nan 0.000 0.257 73 P C 1.093 178.476 177.300 0.139 0.000 1.241 73 P CA 0.093 63.327 63.100 0.223 0.000 0.816 73 P CB 0.356 32.152 31.700 0.159 0.000 1.150 74 A N 1.527 124.387 122.820 0.066 0.000 1.906 74 A HA -0.270 4.050 4.320 0.000 0.000 0.222 74 A C 2.249 179.838 177.584 0.009 0.000 1.282 74 A CA 3.375 55.430 52.037 0.030 0.000 0.675 74 A CB -2.004 17.000 19.000 0.005 0.000 0.838 74 A HN 0.321 nan 8.150 nan 0.000 0.469 75 T N -2.088 112.424 114.554 -0.070 0.000 2.851 75 T HA -0.050 4.300 4.350 0.000 0.000 0.262 75 T C 1.788 176.450 174.700 -0.063 0.000 1.043 75 T CA 1.433 63.463 62.100 -0.116 0.000 1.140 75 T CB -0.458 68.268 68.868 -0.238 0.000 0.872 75 T HN 0.463 nan 8.240 nan 0.000 0.446 76 Y N 1.906 122.234 120.300 0.046 0.000 2.128 76 Y HA -0.096 4.454 4.550 0.000 0.000 0.284 76 Y C 2.724 178.673 175.900 0.083 0.000 1.154 76 Y CA 1.126 59.259 58.100 0.055 0.000 1.149 76 Y CB -0.732 37.751 38.460 0.038 0.000 0.976 76 Y HN 0.202 nan 8.280 nan 0.000 0.505 77 E N 0.436 120.779 120.200 0.238 0.000 2.118 77 E HA -0.189 4.161 4.350 0.000 0.000 0.195 77 E C 2.180 178.892 176.600 0.186 0.000 0.992 77 E CA 1.408 57.925 56.400 0.196 0.000 0.804 77 E CB -0.436 29.346 29.700 0.137 0.000 0.741 77 E HN 0.331 nan 8.360 nan 0.000 0.458 78 A N 0.816 123.709 122.820 0.121 0.000 1.855 78 A HA -0.163 4.157 4.320 0.000 0.000 0.215 78 A C 1.963 179.598 177.584 0.086 0.000 1.191 78 A CA 1.737 53.820 52.037 0.078 0.000 0.613 78 A CB -0.728 18.292 19.000 0.033 0.000 0.829 78 A HN 0.292 nan 8.150 nan 0.000 0.442 79 D N -1.522 118.940 120.400 0.104 0.000 2.144 79 D HA -0.167 4.473 4.640 0.000 0.000 0.199 79 D C 1.665 178.054 176.300 0.148 0.000 0.984 79 D CA 1.575 55.639 54.000 0.106 0.000 0.834 79 D CB -0.456 40.417 40.800 0.121 0.000 0.955 79 D HN 0.583 nan 8.370 nan 0.000 0.465 80 Y N 1.846 122.184 120.300 0.063 0.000 2.145 80 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 80 Y C 2.226 178.145 175.900 0.031 0.000 1.145 80 Y CA 1.518 59.647 58.100 0.049 0.000 1.148 80 Y CB -0.227 38.266 38.460 0.054 0.000 0.981 80 Y HN -0.144 nan 8.280 nan 0.000 0.507 81 Q N -0.325 119.450 119.800 -0.041 0.000 2.124 81 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 81 Q C 2.615 178.535 176.000 -0.132 0.000 0.977 81 Q CA 1.513 57.221 55.803 -0.158 0.000 0.850 81 Q CB -0.896 27.827 28.738 -0.025 0.000 0.901 81 Q HN 0.500 nan 8.270 nan 0.000 0.429 82 S N 0.544 116.212 115.700 -0.054 0.000 2.343 82 S HA -0.167 4.303 4.470 0.000 0.000 0.219 82 S C 2.006 176.568 174.600 -0.063 0.000 1.033 82 S CA 1.473 59.649 58.200 -0.040 0.000 1.014 82 S CB -0.225 62.972 63.200 -0.006 0.000 0.915 82 S HN 0.417 nan 8.310 nan 0.000 0.435 83 A N 1.141 123.926 122.820 -0.059 0.000 1.869 83 A HA -0.254 4.066 4.320 0.000 0.000 0.218 83 A C 2.168 179.685 177.584 -0.112 0.000 1.203 83 A CA 2.174 54.175 52.037 -0.060 0.000 0.638 83 A CB -1.248 17.743 19.000 -0.015 0.000 0.831 83 A HN 0.758 nan 8.150 nan 0.000 0.450 84 Q N -0.905 118.759 119.800 -0.226 0.000 2.152 84 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 84 Q C 2.423 178.348 176.000 -0.124 0.000 0.985 84 Q CA 1.391 57.061 55.803 -0.221 0.000 0.863 84 Q CB -0.447 28.062 28.738 -0.381 0.000 0.904 84 Q HN 0.730 nan 8.270 nan 0.000 0.422 85 A N 1.503 124.258 122.820 -0.108 0.000 1.858 85 A HA -0.291 4.029 4.320 0.000 0.000 0.216 85 A C 1.830 179.388 177.584 -0.044 0.000 1.190 85 A CA 1.873 53.871 52.037 -0.065 0.000 0.617 85 A CB -0.910 18.058 19.000 -0.052 0.000 0.827 85 A HN 0.460 nan 8.150 nan 0.000 0.443 86 N N -0.232 118.443 118.700 -0.043 0.000 2.036 86 N HA -0.194 4.546 4.740 0.000 0.000 0.195 86 N C 1.614 177.115 175.510 -0.015 0.000 1.037 86 N CA 1.939 54.973 53.050 -0.027 0.000 0.855 86 N CB -0.405 38.065 38.487 -0.028 0.000 1.033 86 N HN 0.324 nan 8.380 nan 0.000 0.423 87 L N 0.761 121.971 121.223 -0.022 0.000 1.971 87 L HA -0.075 4.265 4.340 0.000 0.000 0.215 87 L C 2.234 179.132 176.870 0.047 0.000 1.072 87 L CA 2.412 57.257 54.840 0.008 0.000 0.758 87 L CB -1.544 40.503 42.059 -0.019 0.000 0.889 87 L HN 0.290 nan 8.230 nan 0.000 0.433 88 A N -1.216 121.612 122.820 0.014 0.000 1.940 88 A HA -0.327 3.993 4.320 0.000 0.000 0.221 88 A C 2.513 180.106 177.584 0.015 0.000 1.190 88 A CA 2.592 54.639 52.037 0.016 0.000 0.647 88 A CB -1.356 17.638 19.000 -0.010 0.000 0.821 88 A HN 0.686 nan 8.150 nan 0.000 0.457 89 S N -0.803 114.899 115.700 0.004 0.000 2.343 89 S HA -0.183 4.287 4.470 0.000 0.000 0.212 89 S C 2.340 176.938 174.600 -0.003 0.000 1.033 89 S CA 2.858 61.054 58.200 -0.007 0.000 1.004 89 S CB -1.118 62.073 63.200 -0.015 0.000 0.977 89 S HN 0.899 nan 8.310 nan 0.000 0.427 90 T N 0.266 114.830 114.554 0.016 0.000 2.685 90 T HA -0.297 4.053 4.350 0.000 0.000 0.268 90 T C 2.007 176.746 174.700 0.065 0.000 1.034 90 T CA 2.061 64.180 62.100 0.032 0.000 1.149 90 T CB -1.102 67.810 68.868 0.073 0.000 0.860 90 T HN 0.652 nan 8.240 nan 0.000 0.449 91 Q N 0.853 120.747 119.800 0.158 0.000 2.045 91 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 91 Q C 2.545 178.478 176.000 -0.112 0.000 0.991 91 Q CA 2.040 57.869 55.803 0.043 0.000 0.851 91 Q CB -0.278 28.552 28.738 0.153 0.000 0.911 91 Q HN 0.626 nan 8.270 nan 0.000 0.418 92 E N 0.389 120.559 120.200 -0.049 0.000 2.033 92 E HA -0.308 4.042 4.350 0.000 0.000 0.199 92 E C 1.979 178.531 176.600 -0.079 0.000 1.011 92 E CA 2.045 58.411 56.400 -0.056 0.000 0.815 92 E CB -0.330 29.351 29.700 -0.032 0.000 0.755 92 E HN 0.451 nan 8.360 nan 0.000 0.451 93 Q N 0.630 120.367 119.800 -0.104 0.000 2.118 93 Q HA -0.223 4.117 4.340 0.000 0.000 0.211 93 Q C 1.894 177.753 176.000 -0.235 0.000 0.998 93 Q CA 2.914 58.596 55.803 -0.201 0.000 0.872 93 Q CB -0.708 27.891 28.738 -0.233 0.000 0.925 93 Q HN 0.315 nan 8.270 nan 0.000 0.414 94 A N 0.009 122.729 122.820 -0.166 0.000 1.832 94 A HA -0.242 4.078 4.320 0.000 0.000 0.214 94 A C 2.049 179.657 177.584 0.040 0.000 1.200 94 A CA 1.671 53.655 52.037 -0.088 0.000 0.610 94 A CB -0.885 17.991 19.000 -0.206 0.000 0.842 94 A HN 0.599 nan 8.150 nan 0.000 0.444 95 Q N -0.945 118.815 119.800 -0.067 0.000 2.242 95 Q HA -0.281 4.059 4.340 0.000 0.000 0.211 95 Q C 2.312 178.336 176.000 0.040 0.000 0.992 95 Q CA 2.081 57.869 55.803 -0.025 0.000 0.889 95 Q CB -0.244 28.451 28.738 -0.071 0.000 0.913 95 Q HN 0.671 nan 8.270 nan 0.000 0.422 96 R N -0.520 120.015 120.500 0.059 0.000 2.055 96 R HA -0.146 4.194 4.340 0.000 0.000 0.228 96 R C 1.844 178.281 176.300 0.229 0.000 1.143 96 R CA 1.178 57.346 56.100 0.112 0.000 0.945 96 R CB -0.181 30.185 30.300 0.110 0.000 0.841 96 R HN 0.222 nan 8.270 nan 0.000 0.429 97 Y N 1.417 121.761 120.300 0.073 0.000 2.365 97 Y HA -0.200 4.350 4.550 0.000 0.000 0.287 97 Y C 2.155 178.092 175.900 0.063 0.000 1.162 97 Y CA 1.152 59.328 58.100 0.127 0.000 1.260 97 Y CB -0.336 38.271 38.460 0.244 0.000 0.976 97 Y HN 0.127 nan 8.280 nan 0.000 0.548 98 K N -0.026 120.472 120.400 0.163 0.000 2.283 98 K HA -0.081 4.239 4.320 0.000 0.000 0.202 98 K C 1.488 177.953 176.600 -0.226 0.000 1.048 98 K CA 0.757 56.871 56.287 -0.289 0.000 0.948 98 K CB -0.135 32.300 32.500 -0.108 0.000 0.742 98 K HN 0.323 nan 8.250 nan 0.000 0.458 99 L N 0.430 121.607 121.223 -0.077 0.000 2.529 99 L HA 0.041 4.381 4.340 0.000 0.000 0.223 99 L C 1.802 178.630 176.870 -0.071 0.000 1.113 99 L CA 0.032 54.829 54.840 -0.071 0.000 0.861 99 L CB 0.023 42.065 42.059 -0.030 0.000 1.012 99 L HN 0.138 nan 8.230 nan 0.000 0.461 100 L N -0.282 120.899 121.223 -0.069 0.000 2.162 100 L HA -0.063 4.277 4.340 0.000 0.000 0.205 100 L C 2.577 179.374 176.870 -0.121 0.000 1.086 100 L CA 0.702 55.486 54.840 -0.093 0.000 0.778 100 L CB -0.354 41.626 42.059 -0.132 0.000 0.928 100 L HN 0.189 nan 8.230 nan 0.000 0.446 101 V N -2.264 117.560 119.914 -0.150 0.000 2.427 101 V HA -0.102 4.019 4.120 0.000 0.000 0.248 101 V C 2.684 178.705 176.094 -0.122 0.000 1.051 101 V CA 1.323 63.541 62.300 -0.138 0.000 1.048 101 V CB -1.384 30.334 31.823 -0.175 0.000 0.666 101 V HN 0.299 nan 8.190 nan 0.000 0.456 102 A N 0.244 122.980 122.820 -0.139 0.000 2.084 102 A HA -0.214 4.106 4.320 0.000 0.000 0.221 102 A C 1.590 179.130 177.584 -0.073 0.000 1.161 102 A CA 2.110 54.084 52.037 -0.106 0.000 0.653 102 A CB -0.547 18.391 19.000 -0.103 0.000 0.802 102 A HN 0.651 nan 8.150 nan 0.000 0.457 103 D N -0.960 119.397 120.400 -0.071 0.000 2.623 103 D HA 0.171 4.811 4.640 0.000 0.000 0.252 103 D C 0.054 176.322 176.300 -0.053 0.000 1.294 103 D CA 0.003 53.971 54.000 -0.054 0.000 0.824 103 D CB 0.404 41.176 40.800 -0.046 0.000 1.070 103 D HN 0.315 nan 8.370 nan 0.000 0.487 104 Q N -0.811 118.954 119.800 -0.059 0.000 2.264 104 Q HA -0.299 4.041 4.340 0.000 0.000 0.207 104 Q C 1.412 177.374 176.000 -0.063 0.000 0.702 104 Q CA 1.169 56.939 55.803 -0.054 0.000 1.411 104 Q CB -2.108 26.607 28.738 -0.040 0.000 1.717 104 Q HN 0.458 nan 8.270 nan 0.000 0.683 105 A N 0.117 122.893 122.820 -0.073 0.000 2.131 105 A HA 0.158 4.478 4.320 0.000 0.000 0.220 105 A C 1.102 178.615 177.584 -0.118 0.000 1.158 105 A CA 1.473 53.461 52.037 -0.082 0.000 0.665 105 A CB 0.311 19.265 19.000 -0.078 0.000 0.795 105 A HN 0.347 nan 8.150 nan 0.000 0.460 106 V N -0.367 119.464 119.914 -0.138 0.000 2.969 106 V HA 0.473 4.593 4.120 0.000 0.000 0.304 106 V C 0.017 176.044 176.094 -0.111 0.000 1.192 106 V CA -0.294 61.897 62.300 -0.182 0.000 0.962 106 V CB 2.129 33.721 31.823 -0.386 0.000 1.045 106 V HN 0.598 nan 8.190 nan 0.000 0.428 107 S N 4.912 120.567 115.700 -0.076 0.000 2.573 107 S HA 0.217 4.687 4.470 0.000 0.000 0.277 107 S C 0.898 175.509 174.600 0.019 0.000 1.346 107 S CA 0.178 58.364 58.200 -0.023 0.000 1.034 107 S CB 0.749 63.944 63.200 -0.009 0.000 0.879 107 S HN 0.838 nan 8.310 nan 0.000 0.528 108 K N 0.447 120.872 120.400 0.042 0.000 2.209 108 K HA -0.172 4.148 4.320 0.000 0.000 0.204 108 K C 2.302 178.972 176.600 0.118 0.000 1.048 108 K CA 1.426 57.772 56.287 0.098 0.000 0.940 108 K CB -0.233 32.311 32.500 0.073 0.000 0.729 108 K HN 0.697 nan 8.250 nan 0.000 0.451 109 Q N 1.621 121.463 119.800 0.070 0.000 2.020 109 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 109 Q C 1.855 177.903 176.000 0.079 0.000 0.982 109 Q CA 1.806 57.645 55.803 0.060 0.000 0.838 109 Q CB -0.120 28.642 28.738 0.040 0.000 0.899 109 Q HN 0.295 nan 8.270 nan 0.000 0.423 110 Q N -1.234 118.618 119.800 0.087 0.000 2.030 110 Q HA -0.223 4.118 4.340 0.000 0.000 0.204 110 Q C 1.964 178.118 176.000 0.257 0.000 0.986 110 Q CA 1.788 57.678 55.803 0.145 0.000 0.843 110 Q CB -0.486 28.281 28.738 0.048 0.000 0.904 110 Q HN 0.537 nan 8.270 nan 0.000 0.420 111 Y N 0.919 121.299 120.300 0.134 0.000 2.256 111 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 111 Y C 2.012 177.999 175.900 0.144 0.000 1.155 111 Y CA 1.088 59.308 58.100 0.200 0.000 1.203 111 Y CB -0.448 38.066 38.460 0.091 0.000 0.980 111 Y HN 0.105 nan 8.280 nan 0.000 0.530 112 A N 0.403 123.187 122.820 -0.061 0.000 1.835 112 A HA -0.193 4.127 4.320 0.000 0.000 0.215 112 A C 2.071 179.576 177.584 -0.130 0.000 1.199 112 A CA 1.869 53.822 52.037 -0.140 0.000 0.615 112 A CB -1.053 17.944 19.000 -0.005 0.000 0.838 112 A HN 0.519 nan 8.150 nan 0.000 0.444 113 D N 0.278 120.659 120.400 -0.030 0.000 2.172 113 D HA -0.180 4.460 4.640 0.000 0.000 0.196 113 D C 2.148 178.422 176.300 -0.044 0.000 0.999 113 D CA 1.605 55.596 54.000 -0.015 0.000 0.856 113 D CB -0.411 40.408 40.800 0.031 0.000 0.934 113 D HN 0.457 nan 8.370 nan 0.000 0.453 114 A N 1.569 124.353 122.820 -0.059 0.000 1.828 114 A HA -0.214 4.106 4.320 0.000 0.000 0.215 114 A C 2.031 179.532 177.584 -0.139 0.000 1.203 114 A CA 1.520 53.488 52.037 -0.115 0.000 0.614 114 A CB -0.911 18.031 19.000 -0.098 0.000 0.844 114 A HN 0.178 nan 8.150 nan 0.000 0.445 115 N N 0.509 119.026 118.700 -0.304 0.000 2.334 115 N HA -0.176 4.564 4.740 0.000 0.000 0.187 115 N C 1.767 177.264 175.510 -0.023 0.000 1.016 115 N CA 1.437 54.373 53.050 -0.189 0.000 0.879 115 N CB -0.248 37.983 38.487 -0.427 0.000 0.965 115 N HN 0.429 nan 8.380 nan 0.000 0.438 116 A N 0.901 123.678 122.820 -0.071 0.000 1.845 116 A HA 0.017 4.337 4.320 0.000 0.000 0.215 116 A C 2.453 180.029 177.584 -0.013 0.000 1.195 116 A CA 1.961 53.978 52.037 -0.033 0.000 0.616 116 A CB -1.142 17.835 19.000 -0.037 0.000 0.832 116 A HN 0.392 nan 8.150 nan 0.000 0.443 117 A N -1.505 121.309 122.820 -0.010 0.000 1.933 117 A HA -0.137 4.183 4.320 0.000 0.000 0.218 117 A C 2.140 179.733 177.584 0.015 0.000 1.175 117 A CA 1.834 53.867 52.037 -0.007 0.000 0.628 117 A CB -0.904 18.088 19.000 -0.013 0.000 0.814 117 A HN 0.842 nan 8.150 nan 0.000 0.444 118 Y N 0.650 120.907 120.300 -0.072 0.000 2.165 118 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 118 Y C 1.868 177.745 175.900 -0.038 0.000 1.155 118 Y CA 1.942 60.008 58.100 -0.056 0.000 1.164 118 Y CB -0.431 37.993 38.460 -0.059 0.000 0.978 118 Y HN 0.223 nan 8.280 nan 0.000 0.513 119 L N -0.017 121.078 121.223 -0.213 0.000 2.056 119 L HA -0.253 4.087 4.340 0.000 0.000 0.207 119 L C 2.609 179.347 176.870 -0.220 0.000 1.078 119 L CA 1.640 56.303 54.840 -0.295 0.000 0.749 119 L CB -0.689 41.312 42.059 -0.096 0.000 0.901 119 L HN 0.298 nan 8.230 nan 0.000 0.433 120 Q N -0.493 119.231 119.800 -0.128 0.000 2.061 120 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 120 Q C 2.407 178.345 176.000 -0.103 0.000 0.984 120 Q CA 1.918 57.668 55.803 -0.088 0.000 0.846 120 Q CB -0.191 28.516 28.738 -0.052 0.000 0.902 120 Q HN 0.457 nan 8.270 nan 0.000 0.421 121 S N 1.095 116.719 115.700 -0.126 0.000 2.354 121 S HA -0.200 4.270 4.470 0.000 0.000 0.219 121 S C 1.810 176.323 174.600 -0.144 0.000 1.035 121 S CA 1.354 59.487 58.200 -0.111 0.000 1.037 121 S CB -0.331 62.815 63.200 -0.091 0.000 0.956 121 S HN 0.285 nan 8.310 nan 0.000 0.428 122 K N 1.236 121.473 120.400 -0.271 0.000 2.144 122 K HA -0.239 4.081 4.320 0.000 0.000 0.209 122 K C 2.101 178.621 176.600 -0.133 0.000 1.047 122 K CA 1.395 57.533 56.287 -0.249 0.000 0.927 122 K CB -0.380 31.854 32.500 -0.444 0.000 0.716 122 K HN 0.337 nan 8.250 nan 0.000 0.454 123 A N 0.755 123.500 122.820 -0.126 0.000 1.845 123 A HA -0.111 4.209 4.320 0.000 0.000 0.215 123 A C 2.359 179.926 177.584 -0.028 0.000 1.195 123 A CA 1.985 53.983 52.037 -0.066 0.000 0.616 123 A CB -1.143 17.821 19.000 -0.060 0.000 0.832 123 A HN 0.475 nan 8.150 nan 0.000 0.443 124 A N -0.581 122.223 122.820 -0.027 0.000 1.903 124 A HA -0.112 4.208 4.320 0.000 0.000 0.219 124 A C 2.267 179.874 177.584 0.039 0.000 1.191 124 A CA 2.185 54.226 52.037 0.006 0.000 0.638 124 A CB -1.194 17.804 19.000 -0.003 0.000 0.823 124 A HN 0.470 nan 8.150 nan 0.000 0.451 125 V N 0.033 119.963 119.914 0.027 0.000 2.255 125 V HA -0.281 3.839 4.120 0.000 0.000 0.247 125 V C 2.646 178.827 176.094 0.144 0.000 1.051 125 V CA 2.550 64.900 62.300 0.085 0.000 1.018 125 V CB -0.803 31.038 31.823 0.031 0.000 0.641 125 V HN 0.749 nan 8.190 nan 0.000 0.445 126 E N 0.326 120.569 120.200 0.072 0.000 2.118 126 E HA -0.287 4.063 4.350 0.000 0.000 0.195 126 E C 2.114 178.744 176.600 0.049 0.000 0.992 126 E CA 1.906 58.340 56.400 0.056 0.000 0.804 126 E CB -0.372 29.339 29.700 0.018 0.000 0.741 126 E HN 0.604 nan 8.360 nan 0.000 0.458 127 Q N -0.293 119.538 119.800 0.052 0.000 2.123 127 Q HA 0.071 4.411 4.340 0.000 0.000 0.199 127 Q C 1.924 177.967 176.000 0.071 0.000 0.966 127 Q CA 1.810 57.645 55.803 0.052 0.000 0.845 127 Q CB -0.549 28.217 28.738 0.047 0.000 0.907 127 Q HN 0.317 nan 8.270 nan 0.000 0.439 128 A N 0.568 123.460 122.820 0.119 0.000 1.873 128 A HA -0.188 4.132 4.320 0.000 0.000 0.215 128 A C 2.154 179.767 177.584 0.049 0.000 1.186 128 A CA 1.541 53.681 52.037 0.172 0.000 0.616 128 A CB -0.663 18.531 19.000 0.323 0.000 0.823 128 A HN 0.414 nan 8.150 nan 0.000 0.442 129 R N -0.137 120.363 120.500 -0.001 0.000 2.096 129 R HA -0.150 4.190 4.340 0.000 0.000 0.240 129 R C 1.969 178.127 176.300 -0.237 0.000 1.139 129 R CA 2.043 57.957 56.100 -0.310 0.000 0.952 129 R CB -0.464 29.753 30.300 -0.139 0.000 0.854 129 R HN 0.574 nan 8.270 nan 0.000 0.436 130 I N 1.183 121.684 120.570 -0.115 0.000 2.226 130 I HA -0.300 3.870 4.170 0.000 0.000 0.245 130 I C 1.871 177.952 176.117 -0.060 0.000 1.100 130 I CA 1.157 62.389 61.300 -0.114 0.000 1.374 130 I CB -0.499 37.504 38.000 0.006 0.000 1.057 130 I HN 0.262 nan 8.210 nan 0.000 0.413 131 N N 0.802 119.485 118.700 -0.028 0.000 2.188 131 N HA -0.153 4.587 4.740 0.000 0.000 0.184 131 N C 1.839 177.148 175.510 -0.334 0.000 1.018 131 N CA 1.075 54.048 53.050 -0.129 0.000 0.858 131 N CB -0.397 37.995 38.487 -0.157 0.000 0.989 131 N HN 0.199 nan 8.380 nan 0.000 0.426 132 L N 2.017 123.091 121.223 -0.247 0.000 2.017 132 L HA -0.065 4.275 4.340 0.000 0.000 0.208 132 L C 2.351 179.096 176.870 -0.207 0.000 1.073 132 L CA 1.553 56.264 54.840 -0.214 0.000 0.745 132 L CB -0.797 41.127 42.059 -0.226 0.000 0.894 132 L HN 0.055 nan 8.230 nan 0.000 0.432 133 R N -1.771 118.577 120.500 -0.253 0.000 2.103 133 R HA -0.242 4.098 4.340 0.000 0.000 0.242 133 R C 2.148 178.307 176.300 -0.235 0.000 1.142 133 R CA 1.927 57.863 56.100 -0.274 0.000 0.960 133 R CB -0.436 29.632 30.300 -0.387 0.000 0.858 133 R HN 0.413 nan 8.270 nan 0.000 0.439 134 Y N 0.245 120.438 120.300 -0.178 0.000 2.616 134 Y HA -0.105 4.445 4.550 0.000 0.000 0.296 134 Y C 2.402 178.217 175.900 -0.142 0.000 1.154 134 Y CA 1.449 59.457 58.100 -0.153 0.000 1.325 134 Y CB -0.270 38.085 38.460 -0.175 0.000 1.007 134 Y HN 0.265 nan 8.280 nan 0.000 0.542 135 T N -2.543 111.992 114.554 -0.031 0.000 3.035 135 T HA -0.074 4.276 4.350 0.000 0.000 0.268 135 T C 0.716 175.447 174.700 0.053 0.000 1.109 135 T CA 0.481 62.582 62.100 0.003 0.000 1.119 135 T CB -0.180 68.703 68.868 0.025 0.000 0.900 135 T HN 0.081 nan 8.240 nan 0.000 0.503 136 K N 1.938 122.359 120.400 0.036 0.000 2.299 136 K HA 0.495 4.815 4.320 0.000 0.000 0.268 136 K C -1.089 175.557 176.600 0.077 0.000 1.075 136 K CA -0.523 55.797 56.287 0.055 0.000 0.936 136 K CB 1.634 34.144 32.500 0.018 0.000 1.228 136 K HN 0.072 nan 8.250 nan 0.000 0.454 137 V N 5.757 125.750 119.914 0.132 0.000 2.508 137 V HA 0.160 4.280 4.120 0.000 0.000 0.281 137 V C 0.295 176.465 176.094 0.127 0.000 1.041 137 V CA -0.296 62.097 62.300 0.154 0.000 1.016 137 V CB 0.014 31.980 31.823 0.239 0.000 0.984 137 V HN 0.558 nan 8.190 nan 0.000 0.478 138 L N 3.186 124.457 121.223 0.080 0.000 2.298 138 L HA 0.616 4.956 4.340 0.000 0.000 0.268 138 L C 0.394 177.274 176.870 0.016 0.000 1.010 138 L CA -0.577 54.284 54.840 0.035 0.000 0.812 138 L CB 1.591 43.658 42.059 0.013 0.000 1.331 138 L HN 0.539 nan 8.230 nan 0.000 0.450 139 S N 1.189 116.875 115.700 -0.022 0.000 2.452 139 S HA 0.300 4.770 4.470 0.000 0.000 0.284 139 S C -1.371 173.217 174.600 -0.021 0.000 1.171 139 S CA -1.495 56.679 58.200 -0.044 0.000 1.064 139 S CB 0.901 64.050 63.200 -0.083 0.000 0.967 139 S HN 0.459 nan 8.310 nan 0.000 0.484 140 P HA -0.022 nan 4.420 nan 0.000 0.218 140 P C 0.685 177.982 177.300 -0.004 0.000 1.149 140 P CA 1.030 64.129 63.100 -0.002 0.000 0.817 140 P CB -0.149 31.553 31.700 0.004 0.000 0.785 141 I N -4.791 115.773 120.570 -0.010 0.000 3.580 141 I HA 0.585 4.755 4.170 0.000 0.000 0.296 141 I C -0.969 175.140 176.117 -0.012 0.000 1.146 141 I CA -1.330 59.968 61.300 -0.003 0.000 1.051 141 I CB 1.914 39.920 38.000 0.010 0.000 1.364 141 I HN -0.413 nan 8.210 nan 0.000 0.482 142 S N -0.143 115.556 115.700 -0.002 0.000 2.482 142 S HA 0.916 5.386 4.470 0.000 0.000 0.303 142 S C -0.213 174.385 174.600 -0.004 0.000 1.091 142 S CA -0.079 58.115 58.200 -0.011 0.000 1.057 142 S CB 1.408 64.603 63.200 -0.008 0.000 1.031 142 S HN 1.215 nan 8.310 nan 0.000 0.485 143 G N 1.621 110.412 108.800 -0.015 0.000 2.325 143 G HA2 0.394 4.354 3.960 0.000 0.000 0.295 143 G HA3 0.394 4.354 3.960 0.000 0.000 0.295 143 G C -1.727 173.163 174.900 -0.017 0.000 1.274 143 G CA -1.027 44.069 45.100 -0.007 0.000 0.857 143 G HN 0.673 nan 8.290 nan 0.000 0.499 144 R N -0.218 120.278 120.500 -0.006 0.000 2.297 144 R HA 0.681 5.021 4.340 0.000 0.000 0.308 144 R C -0.467 175.824 176.300 -0.014 0.000 1.029 144 R CA -0.563 55.535 56.100 -0.003 0.000 0.929 144 R CB 0.876 31.183 30.300 0.013 0.000 1.046 144 R HN 0.571 nan 8.270 nan 0.000 0.461 145 I N 4.007 124.561 120.570 -0.026 0.000 2.460 145 I HA 0.476 4.646 4.170 0.000 0.000 0.298 145 I C 0.276 176.422 176.117 0.049 0.000 0.989 145 I CA -0.339 60.927 61.300 -0.057 0.000 1.173 145 I CB 1.678 39.528 38.000 -0.249 0.000 1.338 145 I HN 0.854 nan 8.210 nan 0.000 0.456 146 G N 6.108 114.953 108.800 0.075 0.000 2.882 146 G HA2 0.392 4.352 3.960 0.000 0.000 0.164 146 G HA3 0.392 4.352 3.960 0.000 0.000 0.164 146 G C -0.489 174.535 174.900 0.207 0.000 1.429 146 G CA -0.835 44.337 45.100 0.120 0.000 1.059 146 G HN 0.643 nan 8.290 nan 0.000 0.581 147 R N -0.256 120.337 120.500 0.154 0.000 2.643 147 R HA 0.385 4.725 4.340 0.000 0.000 0.270 147 R C 0.115 176.555 176.300 0.233 0.000 1.061 147 R CA -0.005 56.186 56.100 0.153 0.000 1.107 147 R CB 0.717 31.073 30.300 0.092 0.000 0.999 147 R HN 0.317 nan 8.270 nan 0.000 0.460 148 S N 1.188 117.026 115.700 0.230 0.000 2.439 148 S HA 0.269 4.739 4.470 0.000 0.000 0.282 148 S C 0.966 175.692 174.600 0.210 0.000 1.170 148 S CA -0.523 57.883 58.200 0.343 0.000 1.054 148 S CB 0.907 64.252 63.200 0.241 0.000 0.956 148 S HN 0.702 nan 8.310 nan 0.000 0.490 149 A N 4.785 127.721 122.820 0.194 0.000 2.239 149 A HA 0.327 4.647 4.320 0.000 0.000 0.209 149 A C 0.472 178.107 177.584 0.084 0.000 1.171 149 A CA 0.217 52.320 52.037 0.110 0.000 0.768 149 A CB -0.101 18.949 19.000 0.083 0.000 0.790 149 A HN 0.661 nan 8.150 nan 0.000 0.478 150 V N 0.444 120.428 119.914 0.117 0.000 2.735 150 V HA 0.398 4.518 4.120 0.000 0.000 0.310 150 V C 0.236 176.387 176.094 0.096 0.000 1.061 150 V CA -0.358 61.982 62.300 0.067 0.000 0.913 150 V CB 2.168 33.981 31.823 -0.017 0.000 1.005 150 V HN 0.436 nan 8.190 nan 0.000 0.428 151 T N 1.091 115.678 114.554 0.055 0.000 2.922 151 T HA 0.527 4.877 4.350 0.000 0.000 0.285 151 T C -0.087 174.647 174.700 0.057 0.000 1.005 151 T CA -0.761 61.368 62.100 0.048 0.000 1.061 151 T CB 1.111 69.995 68.868 0.026 0.000 1.007 151 T HN 0.645 nan 8.240 nan 0.000 0.502 152 E N 0.107 120.338 120.200 0.051 0.000 2.422 152 E HA 0.353 4.703 4.350 0.000 0.000 0.260 152 E C 1.381 178.003 176.600 0.038 0.000 1.108 152 E CA 0.523 56.957 56.400 0.057 0.000 0.943 152 E CB 0.101 29.822 29.700 0.035 0.000 0.961 152 E HN 1.047 nan 8.360 nan 0.000 0.443 153 G N 1.026 109.849 108.800 0.038 0.000 2.257 153 G HA2 -0.385 3.575 3.960 0.000 0.000 0.267 153 G HA3 -0.385 3.575 3.960 0.000 0.000 0.267 153 G C 0.545 175.455 174.900 0.018 0.000 0.984 153 G CA 0.311 45.426 45.100 0.025 0.000 0.626 153 G HN 0.833 nan 8.290 nan 0.000 0.540 154 A N -0.492 122.339 122.820 0.017 0.000 2.455 154 A HA 0.611 4.931 4.320 0.000 0.000 0.244 154 A C 0.330 177.913 177.584 -0.001 0.000 1.099 154 A CA 0.920 52.960 52.037 0.005 0.000 0.786 154 A CB 0.422 19.422 19.000 0.000 0.000 1.051 154 A HN 1.749 nan 8.150 nan 0.000 0.508 155 L N 1.373 122.592 121.223 -0.007 0.000 2.298 155 L HA 0.628 4.968 4.340 0.000 0.000 0.284 155 L C -0.352 176.506 176.870 -0.019 0.000 1.013 155 L CA -0.480 54.355 54.840 -0.008 0.000 0.824 155 L CB 1.523 43.579 42.059 -0.004 0.000 1.221 155 L HN 0.755 nan 8.230 nan 0.000 0.418 156 V N 1.738 121.639 119.914 -0.023 0.000 2.667 156 V HA 0.951 5.071 4.120 0.000 0.000 0.308 156 V C -0.146 175.935 176.094 -0.023 0.000 1.048 156 V CA 0.186 62.463 62.300 -0.039 0.000 0.928 156 V CB 1.536 33.312 31.823 -0.078 0.000 1.004 156 V HN 0.913 nan 8.190 nan 0.000 0.444 157 T N 0.362 114.897 114.554 -0.031 0.000 2.893 157 T HA 0.467 4.817 4.350 0.000 0.000 0.293 157 T C -0.188 174.485 174.700 -0.046 0.000 1.027 157 T CA -0.652 61.432 62.100 -0.025 0.000 0.988 157 T CB 1.529 70.387 68.868 -0.017 0.000 1.043 157 T HN 0.920 nan 8.240 nan 0.000 0.461 158 N N 0.455 119.121 118.700 -0.057 0.000 2.237 158 N HA 0.208 4.948 4.740 0.000 0.000 0.222 158 N C 1.885 177.354 175.510 -0.068 0.000 1.311 158 N CA 1.994 54.990 53.050 -0.088 0.000 0.880 158 N CB -0.247 38.176 38.487 -0.105 0.000 1.106 158 N HN 1.351 nan 8.380 nan 0.000 0.435 159 G N 0.134 108.890 108.800 -0.074 0.000 2.413 159 G HA2 -0.402 3.558 3.960 0.000 0.000 0.259 159 G HA3 -0.402 3.558 3.960 0.000 0.000 0.259 159 G C 0.285 175.159 174.900 -0.044 0.000 1.003 159 G CA 1.210 46.277 45.100 -0.054 0.000 0.629 159 G HN 0.987 nan 8.290 nan 0.000 0.548 160 Q N 0.362 120.135 119.800 -0.045 0.000 2.804 160 Q HA 0.127 4.467 4.340 0.000 0.000 0.397 160 Q C 1.726 177.707 176.000 -0.031 0.000 1.225 160 Q CA 1.135 56.916 55.803 -0.037 0.000 1.129 160 Q CB 0.156 28.868 28.738 -0.044 0.000 1.182 160 Q HN 1.074 nan 8.270 nan 0.000 0.478 161 A N 4.461 127.267 122.820 -0.024 0.000 2.021 161 A HA 0.009 4.329 4.320 0.000 0.000 0.216 161 A C 0.273 177.848 177.584 -0.016 0.000 1.163 161 A CA 0.541 52.567 52.037 -0.019 0.000 0.676 161 A CB 0.147 19.139 19.000 -0.014 0.000 0.818 161 A HN 0.774 nan 8.150 nan 0.000 0.453 162 N N 0.213 118.904 118.700 -0.016 0.000 2.473 162 N HA 0.523 5.263 4.740 0.000 0.000 0.291 162 N C -0.326 175.176 175.510 -0.014 0.000 1.083 162 N CA 0.201 53.244 53.050 -0.010 0.000 0.951 162 N CB 1.509 39.993 38.487 -0.006 0.000 1.164 162 N HN 0.262 nan 8.380 nan 0.000 0.480 163 A N 1.741 124.558 122.820 -0.004 0.000 2.371 163 A HA 0.216 4.536 4.320 0.000 0.000 0.257 163 A C 1.404 178.993 177.584 0.008 0.000 1.089 163 A CA -0.196 51.841 52.037 -0.001 0.000 0.794 163 A CB 0.268 19.274 19.000 0.011 0.000 1.029 163 A HN 0.780 nan 8.150 nan 0.000 0.488 164 M N 0.869 120.468 119.600 -0.003 0.000 2.200 164 M HA 0.102 4.582 4.480 0.000 0.000 0.265 164 M C 0.836 177.220 176.300 0.140 0.000 1.066 164 M CA 1.843 57.145 55.300 0.003 0.000 1.127 164 M CB -0.178 32.324 32.600 -0.163 0.000 1.379 164 M HN 0.880 nan 8.290 nan 0.000 0.420 165 A N -0.865 122.037 122.820 0.136 0.000 2.586 165 A HA 0.540 4.860 4.320 0.000 0.000 0.291 165 A C -0.886 176.734 177.584 0.059 0.000 1.062 165 A CA -0.624 51.500 52.037 0.145 0.000 0.666 165 A CB 1.268 20.405 19.000 0.228 0.000 1.281 165 A HN 0.055 nan 8.150 nan 0.000 0.421 166 T N 0.542 115.118 114.554 0.036 0.000 2.890 166 T HA 0.554 4.904 4.350 0.000 0.000 0.295 166 T C -1.020 173.674 174.700 -0.011 0.000 0.993 166 T CA -0.305 61.801 62.100 0.010 0.000 0.979 166 T CB 0.560 69.441 68.868 0.022 0.000 0.967 166 T HN 1.077 nan 8.240 nan 0.000 0.441 167 V N 6.143 126.036 119.914 -0.034 0.000 2.583 167 V HA 0.422 4.542 4.120 0.000 0.000 0.287 167 V C 0.206 176.296 176.094 -0.007 0.000 1.051 167 V CA -0.215 62.060 62.300 -0.042 0.000 1.010 167 V CB 1.345 33.129 31.823 -0.065 0.000 0.988 167 V HN 0.846 nan 8.190 nan 0.000 0.478 168 Q N 3.501 123.303 119.800 0.003 0.000 2.290 168 Q HA 0.310 4.650 4.340 0.000 0.000 0.269 168 Q C -0.696 175.323 176.000 0.031 0.000 1.016 168 Q CA -0.371 55.447 55.803 0.025 0.000 0.754 168 Q CB 2.403 31.161 28.738 0.033 0.000 1.247 168 Q HN 0.766 nan 8.270 nan 0.000 0.451 169 Q N 4.269 124.099 119.800 0.051 0.000 2.307 169 Q HA 0.155 4.495 4.340 0.000 0.000 0.261 169 Q C -0.278 175.760 176.000 0.064 0.000 1.051 169 Q CA 0.107 55.944 55.803 0.056 0.000 0.911 169 Q CB 0.434 29.231 28.738 0.098 0.000 1.227 169 Q HN 0.713 nan 8.270 nan 0.000 0.418 170 L N 2.849 124.085 121.223 0.021 0.000 2.769 170 L HA 0.400 4.740 4.340 0.000 0.000 0.240 170 L C -0.223 176.626 176.870 -0.036 0.000 1.163 170 L CA -0.180 54.668 54.840 0.013 0.000 0.962 170 L CB 0.335 42.406 42.059 0.020 0.000 1.258 170 L HN 0.510 nan 8.230 nan 0.000 0.513 171 D N 1.006 121.349 120.400 -0.095 0.000 2.476 171 D HA 0.357 4.997 4.640 0.000 0.000 0.251 171 D C -2.432 173.671 176.300 -0.329 0.000 1.291 171 D CA -1.400 52.509 54.000 -0.151 0.000 0.939 171 D CB 2.184 42.932 40.800 -0.087 0.000 1.221 171 D HN -0.162 nan 8.370 nan 0.000 0.567 172 P HA 0.376 nan 4.420 nan 0.000 0.275 172 P C -0.579 176.549 177.300 -0.286 0.000 1.270 172 P CA -0.585 62.263 63.100 -0.420 0.000 0.791 172 P CB 0.891 32.237 31.700 -0.590 0.000 1.089 173 I N -1.048 119.462 120.570 -0.100 0.000 2.689 173 I HA 0.367 4.537 4.170 0.000 0.000 0.299 173 I C -0.930 175.239 176.117 0.087 0.000 1.059 173 I CA -1.100 60.208 61.300 0.013 0.000 1.055 173 I CB 1.263 39.285 38.000 0.035 0.000 1.243 173 I HN 0.138 nan 8.210 nan 0.000 0.425 174 Y N 4.741 125.155 120.300 0.190 0.000 2.374 174 Y HA 0.554 5.104 4.550 0.000 0.000 0.322 174 Y C -0.137 175.820 175.900 0.095 0.000 1.275 174 Y CA -0.642 57.535 58.100 0.129 0.000 1.307 174 Y CB 1.552 40.052 38.460 0.067 0.000 1.282 174 Y HN 0.145 nan 8.280 nan 0.000 0.509 175 V N 2.739 122.821 119.914 0.281 0.000 2.445 175 V HA 0.175 4.295 4.120 0.000 0.000 0.283 175 V C -1.227 174.908 176.094 0.069 0.000 1.014 175 V CA -1.103 61.298 62.300 0.168 0.000 0.852 175 V CB 1.285 33.245 31.823 0.229 0.000 1.021 175 V HN 0.640 nan 8.190 nan 0.000 0.435 176 D N 3.700 124.112 120.400 0.020 0.000 2.371 176 D HA 0.356 4.996 4.640 0.000 0.000 0.256 176 D C -0.177 176.100 176.300 -0.038 0.000 1.193 176 D CA 0.401 54.375 54.000 -0.043 0.000 0.881 176 D CB 1.676 42.438 40.800 -0.063 0.000 1.143 176 D HN 0.286 nan 8.370 nan 0.000 0.473 177 V N 1.956 121.847 119.914 -0.039 0.000 2.448 177 V HA 0.440 4.561 4.120 0.000 0.000 0.295 177 V C 0.438 176.517 176.094 -0.025 0.000 1.025 177 V CA -0.839 61.447 62.300 -0.024 0.000 0.859 177 V CB 1.904 33.727 31.823 -0.001 0.000 0.988 177 V HN 0.465 nan 8.190 nan 0.000 0.431 178 T N 4.858 119.396 114.554 -0.027 0.000 2.770 178 T HA 0.530 4.880 4.350 0.000 0.000 0.283 178 T C -0.720 173.977 174.700 -0.004 0.000 0.988 178 T CA -0.411 61.675 62.100 -0.023 0.000 0.957 178 T CB 0.805 69.649 68.868 -0.041 0.000 0.930 178 T HN 0.711 nan 8.240 nan 0.000 0.443 179 Q N 4.221 124.026 119.800 0.008 0.000 2.397 179 Q HA 0.403 4.743 4.340 0.000 0.000 0.275 179 Q C -2.789 173.216 176.000 0.010 0.000 1.090 179 Q CA -2.242 53.572 55.803 0.018 0.000 0.809 179 Q CB 2.356 31.118 28.738 0.041 0.000 1.362 179 Q HN 0.467 nan 8.270 nan 0.000 0.431 180 P HA -0.009 nan 4.420 nan 0.000 0.271 180 P C 0.816 178.116 177.300 -0.000 0.000 1.220 180 P CA 0.403 63.504 63.100 0.001 0.000 0.768 180 P CB 0.863 32.563 31.700 0.001 0.000 0.848 181 S N 3.477 119.175 115.700 -0.004 0.000 2.444 181 S HA -0.321 4.149 4.470 0.000 0.000 0.274 181 S C 1.997 176.590 174.600 -0.012 0.000 1.130 181 S CA 3.010 61.205 58.200 -0.007 0.000 1.243 181 S CB -1.510 61.685 63.200 -0.010 0.000 1.166 181 S HN 0.702 nan 8.310 nan 0.000 0.439 182 T N 0.501 115.048 114.554 -0.012 0.000 2.607 182 T HA -0.128 4.222 4.350 0.000 0.000 0.267 182 T C 1.993 176.681 174.700 -0.020 0.000 1.049 182 T CA 2.537 64.627 62.100 -0.017 0.000 1.162 182 T CB -1.509 67.352 68.868 -0.013 0.000 0.863 182 T HN 0.792 nan 8.240 nan 0.000 0.424 183 A N 2.013 124.827 122.820 -0.010 0.000 1.896 183 A HA -0.074 4.246 4.320 0.000 0.000 0.220 183 A C 2.439 180.013 177.584 -0.016 0.000 1.206 183 A CA 2.207 54.241 52.037 -0.005 0.000 0.647 183 A CB -1.249 17.759 19.000 0.012 0.000 0.828 183 A HN 0.566 nan 8.150 nan 0.000 0.455 184 L N -1.099 120.118 121.223 -0.009 0.000 2.012 184 L HA -0.148 4.192 4.340 0.000 0.000 0.210 184 L C 2.256 179.067 176.870 -0.098 0.000 1.073 184 L CA 2.119 56.947 54.840 -0.020 0.000 0.748 184 L CB -0.607 41.459 42.059 0.013 0.000 0.891 184 L HN 0.343 nan 8.230 nan 0.000 0.431 185 L N -0.052 121.128 121.223 -0.073 0.000 2.042 185 L HA -0.224 4.116 4.340 0.000 0.000 0.210 185 L C 2.783 179.586 176.870 -0.113 0.000 1.076 185 L CA 2.202 56.989 54.840 -0.089 0.000 0.749 185 L CB -0.875 41.151 42.059 -0.055 0.000 0.893 185 L HN 0.457 nan 8.230 nan 0.000 0.432 186 R N -0.611 119.836 120.500 -0.089 0.000 2.082 186 R HA -0.177 4.163 4.340 0.000 0.000 0.234 186 R C 2.283 178.502 176.300 -0.134 0.000 1.136 186 R CA 2.159 58.209 56.100 -0.084 0.000 0.935 186 R CB -0.569 29.701 30.300 -0.049 0.000 0.842 186 R HN 0.428 nan 8.270 nan 0.000 0.430 187 L N 0.333 121.454 121.223 -0.170 0.000 2.079 187 L HA -0.175 4.165 4.340 0.000 0.000 0.210 187 L C 2.816 179.369 176.870 -0.529 0.000 1.081 187 L CA 1.656 56.330 54.840 -0.277 0.000 0.752 187 L CB -0.593 41.326 42.059 -0.233 0.000 0.896 187 L HN 0.278 nan 8.230 nan 0.000 0.433 188 R N -0.353 119.804 120.500 -0.572 0.000 2.105 188 R HA -0.163 4.177 4.340 0.000 0.000 0.239 188 R C 2.453 178.580 176.300 -0.288 0.000 1.135 188 R CA 1.161 56.935 56.100 -0.543 0.000 0.967 188 R CB -0.333 29.765 30.300 -0.337 0.000 0.861 188 R HN 0.341 nan 8.270 nan 0.000 0.442 189 R N 1.391 121.772 120.500 -0.199 0.000 2.075 189 R HA -0.158 4.182 4.340 0.000 0.000 0.230 189 R C 1.952 178.192 176.300 -0.100 0.000 1.140 189 R CA 1.802 57.832 56.100 -0.118 0.000 0.928 189 R CB -0.114 30.134 30.300 -0.087 0.000 0.834 189 R HN 0.265 nan 8.270 nan 0.000 0.429 190 E N 0.483 120.623 120.200 -0.101 0.000 2.187 190 E HA -0.262 4.088 4.350 0.000 0.000 0.199 190 E C 1.937 178.510 176.600 -0.045 0.000 1.004 190 E CA 1.388 57.752 56.400 -0.060 0.000 0.813 190 E CB -0.203 29.469 29.700 -0.046 0.000 0.736 190 E HN 0.197 nan 8.360 nan 0.000 0.468 191 L N 0.943 122.115 121.223 -0.086 0.000 1.976 191 L HA -0.131 4.209 4.340 0.000 0.000 0.209 191 L C 2.283 179.148 176.870 -0.008 0.000 1.071 191 L CA 2.247 57.077 54.840 -0.018 0.000 0.746 191 L CB -0.859 41.184 42.059 -0.026 0.000 0.890 191 L HN 0.046 nan 8.230 nan 0.000 0.432 192 A N -1.057 121.742 122.820 -0.035 0.000 1.908 192 A HA -0.271 4.049 4.320 0.000 0.000 0.218 192 A C 2.491 180.067 177.584 -0.013 0.000 1.181 192 A CA 2.342 54.368 52.037 -0.019 0.000 0.627 192 A CB -1.339 17.642 19.000 -0.032 0.000 0.818 192 A HN 0.683 nan 8.150 nan 0.000 0.445 193 S N -1.403 114.285 115.700 -0.021 0.000 2.398 193 S HA 0.153 4.623 4.470 0.000 0.000 0.220 193 S C 1.557 176.156 174.600 -0.002 0.000 1.038 193 S CA 2.818 61.011 58.200 -0.013 0.000 1.080 193 S CB -0.507 62.683 63.200 -0.017 0.000 1.039 193 S HN 1.799 nan 8.310 nan 0.000 0.419 194 G N -0.698 108.103 108.800 0.003 0.000 3.658 194 G HA2 -0.046 3.914 3.960 0.000 0.000 0.220 194 G HA3 -0.046 3.914 3.960 0.000 0.000 0.220 194 G C 0.646 175.556 174.900 0.016 0.000 0.917 194 G CA 0.364 45.471 45.100 0.012 0.000 0.865 194 G HN 0.513 nan 8.290 nan 0.000 0.652 195 Q N -0.467 119.340 119.800 0.012 0.000 2.500 195 Q HA 0.239 4.579 4.340 0.000 0.000 0.213 195 Q C 0.286 176.304 176.000 0.029 0.000 0.974 195 Q CA 0.655 56.467 55.803 0.016 0.000 0.918 195 Q CB 0.307 29.049 28.738 0.007 0.000 0.980 195 Q HN 0.368 nan 8.270 nan 0.000 0.505 196 L N 0.553 121.799 121.223 0.039 0.000 2.362 196 L HA 0.211 4.551 4.340 0.000 0.000 0.271 196 L C -0.385 176.525 176.870 0.067 0.000 1.002 196 L CA -0.541 54.338 54.840 0.065 0.000 0.818 196 L CB 2.049 44.167 42.059 0.098 0.000 1.298 196 L HN -0.080 nan 8.230 nan 0.000 0.420 197 E N 3.535 123.775 120.200 0.067 0.000 2.168 197 E HA -0.018 4.332 4.350 0.000 0.000 0.254 197 E C -0.107 176.530 176.600 0.061 0.000 1.228 197 E CA 0.017 56.450 56.400 0.056 0.000 0.956 197 E CB 0.068 29.798 29.700 0.050 0.000 1.031 197 E HN 0.272 nan 8.360 nan 0.000 0.441 198 R N 2.041 122.576 120.500 0.057 0.000 2.483 198 R HA -0.033 4.307 4.340 0.000 0.000 0.329 198 R C 0.740 177.063 176.300 0.038 0.000 0.961 198 R CA 0.091 56.226 56.100 0.059 0.000 1.041 198 R CB 0.437 30.767 30.300 0.050 0.000 0.930 198 R HN 0.538 nan 8.270 nan 0.000 0.413 199 A N 3.528 126.365 122.820 0.028 0.000 1.956 199 A HA 0.250 4.570 4.320 0.000 0.000 0.212 199 A C 0.809 178.394 177.584 0.002 0.000 1.188 199 A CA 1.111 53.149 52.037 0.002 0.000 0.675 199 A CB 0.415 19.396 19.000 -0.032 0.000 0.845 199 A HN 0.747 nan 8.150 nan 0.000 0.455 200 G N -1.926 106.880 108.800 0.011 0.000 2.687 200 G HA2 0.411 4.371 3.960 0.000 0.000 0.291 200 G HA3 0.411 4.371 3.960 0.000 0.000 0.291 200 G C -0.781 174.140 174.900 0.035 0.000 1.420 200 G CA 0.079 45.188 45.100 0.015 0.000 0.796 200 G HN -0.132 nan 8.290 nan 0.000 0.485 201 D N -0.885 119.535 120.400 0.032 0.000 2.292 201 D HA -0.113 4.527 4.640 0.000 0.000 0.205 201 D C 1.346 177.683 176.300 0.062 0.000 0.994 201 D CA 1.702 55.726 54.000 0.040 0.000 0.897 201 D CB 0.348 41.166 40.800 0.031 0.000 0.907 201 D HN 0.319 nan 8.370 nan 0.000 0.467 202 N N -1.764 116.982 118.700 0.077 0.000 2.110 202 N HA 0.281 5.021 4.740 0.000 0.000 0.230 202 N C -1.416 174.212 175.510 0.197 0.000 1.353 202 N CA 0.071 53.207 53.050 0.143 0.000 0.807 202 N CB 0.937 39.493 38.487 0.115 0.000 1.244 202 N HN 0.032 nan 8.380 nan 0.000 0.504 203 A N -0.169 122.694 122.820 0.072 0.000 2.423 203 A HA 0.915 5.235 4.320 0.000 0.000 0.304 203 A C -0.972 176.597 177.584 -0.026 0.000 1.104 203 A CA -0.477 51.493 52.037 -0.111 0.000 0.757 203 A CB 1.370 20.259 19.000 -0.186 0.000 1.313 203 A HN 0.168 nan 8.150 nan 0.000 0.423 204 A N 1.035 123.789 122.820 -0.110 0.000 2.340 204 A HA 0.671 4.992 4.320 0.000 0.000 0.331 204 A C -0.110 177.442 177.584 -0.053 0.000 1.140 204 A CA -0.674 51.373 52.037 0.018 0.000 0.801 204 A CB 0.524 19.620 19.000 0.162 0.000 1.234 204 A HN 0.772 nan 8.150 nan 0.000 0.469 205 K N 0.319 120.715 120.400 -0.006 0.000 2.414 205 K HA 0.420 4.740 4.320 0.000 0.000 0.272 205 K C -0.701 175.906 176.600 0.011 0.000 0.993 205 K CA 0.244 56.527 56.287 -0.007 0.000 0.964 205 K CB 0.561 33.076 32.500 0.026 0.000 0.925 205 K HN 0.430 nan 8.250 nan 0.000 0.487 206 V N 0.498 120.425 119.914 0.022 0.000 3.087 206 V HA 0.302 4.422 4.120 0.000 0.000 0.306 206 V C -0.601 175.671 176.094 0.296 0.000 1.187 206 V CA -1.110 61.252 62.300 0.103 0.000 0.999 206 V CB 2.040 33.884 31.823 0.035 0.000 1.049 206 V HN 0.957 nan 8.190 nan 0.000 0.431 207 S N 2.138 118.030 115.700 0.320 0.000 2.664 207 S HA 0.927 5.397 4.470 0.000 0.000 0.304 207 S C -1.160 173.613 174.600 0.288 0.000 1.099 207 S CA -0.707 57.688 58.200 0.325 0.000 1.003 207 S CB 2.096 65.398 63.200 0.171 0.000 1.092 207 S HN 0.852 nan 8.310 nan 0.000 0.525 208 L N 0.948 122.174 121.223 0.005 0.000 2.365 208 L HA 0.685 5.025 4.340 0.000 0.000 0.273 208 L C -0.760 176.089 176.870 -0.036 0.000 1.000 208 L CA -0.467 54.286 54.840 -0.146 0.000 0.819 208 L CB 1.864 43.429 42.059 -0.824 0.000 1.284 208 L HN 0.949 nan 8.230 nan 0.000 0.418 209 K N 5.133 125.552 120.400 0.033 0.000 2.394 209 K HA 0.557 4.877 4.320 0.000 0.000 0.260 209 K C -1.015 175.634 176.600 0.082 0.000 0.967 209 K CA -0.587 55.737 56.287 0.063 0.000 0.855 209 K CB 0.830 33.376 32.500 0.077 0.000 1.101 209 K HN 0.681 nan 8.250 nan 0.000 0.433 210 L N 3.309 124.563 121.223 0.051 0.000 2.474 210 L HA 0.077 4.417 4.340 0.000 0.000 0.259 210 L C 1.476 178.396 176.870 0.082 0.000 1.232 210 L CA -0.037 54.832 54.840 0.048 0.000 0.821 210 L CB 0.405 42.483 42.059 0.030 0.000 1.108 210 L HN 0.773 nan 8.230 nan 0.000 0.495 211 E N 0.503 120.744 120.200 0.068 0.000 2.265 211 E HA -0.217 4.133 4.350 0.000 0.000 0.196 211 E C 0.665 177.291 176.600 0.044 0.000 0.996 211 E CA 1.183 57.626 56.400 0.072 0.000 0.832 211 E CB -0.236 29.470 29.700 0.011 0.000 0.756 211 E HN 0.743 nan 8.360 nan 0.000 0.491 212 D N -0.348 120.068 120.400 0.027 0.000 2.339 212 D HA 0.049 4.689 4.640 0.000 0.000 0.217 212 D C 1.414 177.726 176.300 0.020 0.000 1.050 212 D CA 0.654 54.663 54.000 0.015 0.000 0.856 212 D CB 0.417 41.220 40.800 0.006 0.000 0.922 212 D HN 0.253 nan 8.370 nan 0.000 0.518 213 G N -0.233 108.586 108.800 0.031 0.000 2.234 213 G HA2 -0.283 3.677 3.960 0.000 0.000 0.235 213 G HA3 -0.283 3.677 3.960 0.000 0.000 0.235 213 G C 0.519 175.432 174.900 0.021 0.000 0.997 213 G CA 0.178 45.291 45.100 0.022 0.000 0.623 213 G HN 0.436 nan 8.290 nan 0.000 0.514 214 S N 0.039 115.753 115.700 0.023 0.000 2.560 214 S HA 0.364 4.834 4.470 0.000 0.000 0.276 214 S C 0.314 174.933 174.600 0.032 0.000 1.350 214 S CA 0.634 58.847 58.200 0.022 0.000 1.024 214 S CB 1.328 64.543 63.200 0.025 0.000 0.864 214 S HN 0.673 nan 8.310 nan 0.000 0.536 215 Q N 1.232 121.047 119.800 0.025 0.000 2.400 215 Q HA 0.305 4.645 4.340 0.000 0.000 0.255 215 Q C -1.384 174.641 176.000 0.042 0.000 1.008 215 Q CA -0.480 55.343 55.803 0.033 0.000 0.841 215 Q CB 0.400 29.149 28.738 0.017 0.000 1.220 215 Q HN 0.597 nan 8.270 nan 0.000 0.474 216 Y N 7.479 127.722 120.300 -0.095 0.000 2.729 216 Y HA 0.027 4.577 4.550 0.000 0.000 0.331 216 Y C -1.502 174.341 175.900 -0.096 0.000 1.208 216 Y CA -1.113 56.911 58.100 -0.127 0.000 1.521 216 Y CB 0.700 39.012 38.460 -0.247 0.000 1.233 216 Y HN 0.683 nan 8.280 nan 0.000 0.539 217 P HA -0.243 nan 4.420 nan 0.000 0.213 217 P C 0.166 177.327 177.300 -0.231 0.000 1.176 217 P CA 1.373 64.283 63.100 -0.318 0.000 0.919 217 P CB 0.137 31.627 31.700 -0.350 0.000 0.791 218 L N -0.016 120.986 121.223 -0.367 0.000 2.482 218 L HA 0.124 4.464 4.340 0.000 0.000 0.273 218 L C 1.011 178.027 176.870 0.244 0.000 1.228 218 L CA 0.154 54.990 54.840 -0.006 0.000 0.827 218 L CB -0.336 41.774 42.059 0.085 0.000 1.099 218 L HN 0.124 nan 8.230 nan 0.000 0.494 219 E N -0.109 120.250 120.200 0.265 0.000 2.221 219 E HA 0.656 5.007 4.350 0.000 0.000 0.268 219 E C -0.682 176.141 176.600 0.371 0.000 0.933 219 E CA -0.571 56.041 56.400 0.354 0.000 0.809 219 E CB 2.156 31.968 29.700 0.187 0.000 1.190 219 E HN 0.698 nan 8.360 nan 0.000 0.406 220 G N 2.018 110.984 108.800 0.278 0.000 2.725 220 G HA2 0.385 4.346 3.960 0.000 0.000 0.288 220 G HA3 0.385 4.346 3.960 0.000 0.000 0.288 220 G C -1.139 173.549 174.900 -0.353 0.000 1.399 220 G CA -0.900 44.075 45.100 -0.208 0.000 0.859 220 G HN 0.466 nan 8.290 nan 0.000 0.479 221 R N -0.654 119.653 120.500 -0.322 0.000 2.490 221 R HA 0.333 4.673 4.340 0.000 0.000 0.280 221 R C -0.937 175.156 176.300 -0.345 0.000 1.077 221 R CA -0.536 55.410 56.100 -0.257 0.000 1.065 221 R CB 1.346 31.549 30.300 -0.162 0.000 1.003 221 R HN 0.248 nan 8.270 nan 0.000 0.470 222 L N 3.785 124.800 121.223 -0.346 0.000 2.387 222 L HA 0.221 4.561 4.340 0.000 0.000 0.259 222 L C -0.533 175.970 176.870 -0.611 0.000 1.050 222 L CA -0.312 54.268 54.840 -0.434 0.000 0.922 222 L CB 0.798 42.594 42.059 -0.438 0.000 1.280 222 L HN 0.430 nan 8.230 nan 0.000 0.449 223 E N 2.772 122.742 120.200 -0.383 0.000 2.452 223 E HA -0.037 4.313 4.350 0.000 0.000 0.261 223 E C 0.206 176.589 176.600 -0.362 0.000 0.987 223 E CA 0.418 56.635 56.400 -0.305 0.000 0.926 223 E CB 0.506 30.132 29.700 -0.122 0.000 0.934 223 E HN 0.474 nan 8.360 nan 0.000 0.452 224 F N 0.174 120.113 119.950 -0.020 0.000 2.749 224 F HA -0.019 4.508 4.527 0.000 0.000 0.300 224 F C 1.583 177.367 175.800 -0.026 0.000 1.103 224 F CA -0.083 57.904 58.000 -0.021 0.000 1.342 224 F CB 0.094 39.085 39.000 -0.015 0.000 1.098 224 F HN 0.165 nan 8.300 nan 0.000 0.586 225 S N 1.861 117.629 115.700 0.113 0.000 2.515 225 S HA 0.073 4.543 4.470 0.000 0.000 0.285 225 S C 0.145 174.759 174.600 0.023 0.000 1.265 225 S CA -0.809 57.425 58.200 0.056 0.000 1.079 225 S CB -0.120 63.094 63.200 0.022 0.000 0.877 225 S HN 0.390 nan 8.310 nan 0.000 0.493 226 E N 3.280 123.493 120.200 0.022 0.000 2.415 226 E HA 0.200 4.550 4.350 0.000 0.000 0.262 226 E C 0.273 176.852 176.600 -0.034 0.000 1.038 226 E CA -0.530 55.868 56.400 -0.002 0.000 0.921 226 E CB 0.857 30.557 29.700 -0.000 0.000 0.950 226 E HN 0.297 nan 8.360 nan 0.000 0.438 227 V N 1.747 121.626 119.914 -0.058 0.000 3.307 227 V HA 0.187 4.307 4.120 0.000 0.000 0.244 227 V C -0.211 175.841 176.094 -0.070 0.000 1.196 227 V CA 0.994 63.243 62.300 -0.084 0.000 1.132 227 V CB 0.463 32.203 31.823 -0.139 0.000 0.875 227 V HN 0.748 nan 8.190 nan 0.000 0.468 228 S N -1.398 114.267 115.700 -0.059 0.000 2.565 228 S HA 0.702 5.172 4.470 0.000 0.000 0.269 228 S C -1.333 173.245 174.600 -0.037 0.000 1.153 228 S CA -0.427 57.744 58.200 -0.049 0.000 0.835 228 S CB 2.464 65.630 63.200 -0.057 0.000 1.122 228 S HN -0.046 nan 8.310 nan 0.000 0.462 229 V N 1.702 121.597 119.914 -0.031 0.000 2.638 229 V HA 0.425 4.545 4.120 0.000 0.000 0.306 229 V C -0.903 175.177 176.094 -0.024 0.000 1.052 229 V CA -0.776 61.509 62.300 -0.025 0.000 0.885 229 V CB 1.999 33.810 31.823 -0.020 0.000 0.999 229 V HN 0.950 nan 8.190 nan 0.000 0.424 230 D N 3.270 123.656 120.400 -0.023 0.000 2.517 230 D HA 0.135 4.775 4.640 0.000 0.000 0.220 230 D C 1.153 177.442 176.300 -0.018 0.000 1.158 230 D CA -0.101 53.885 54.000 -0.022 0.000 0.992 230 D CB 0.700 41.486 40.800 -0.023 0.000 1.058 230 D HN 0.691 nan 8.370 nan 0.000 0.516 231 E N 1.223 121.413 120.200 -0.017 0.000 2.339 231 E HA -0.191 4.159 4.350 0.000 0.000 0.201 231 E C 1.772 178.364 176.600 -0.013 0.000 1.015 231 E CA 0.896 57.287 56.400 -0.014 0.000 0.841 231 E CB 0.197 29.889 29.700 -0.014 0.000 0.754 231 E HN 0.580 nan 8.360 nan 0.000 0.508 232 G N 1.060 109.852 108.800 -0.014 0.000 2.424 232 G HA2 -0.259 3.701 3.960 0.000 0.000 0.214 232 G HA3 -0.259 3.701 3.960 0.000 0.000 0.214 232 G C 1.726 176.619 174.900 -0.012 0.000 1.202 232 G CA 1.302 46.395 45.100 -0.012 0.000 0.793 232 G HN 0.399 nan 8.290 nan 0.000 0.534 233 T N -2.431 112.115 114.554 -0.013 0.000 3.107 233 T HA 0.386 4.736 4.350 0.000 0.000 0.249 233 T C 1.953 176.646 174.700 -0.012 0.000 1.096 233 T CA 0.886 62.979 62.100 -0.012 0.000 1.012 233 T CB 0.113 68.973 68.868 -0.014 0.000 0.977 233 T HN 1.403 nan 8.240 nan 0.000 0.527 234 G N 1.162 109.955 108.800 -0.012 0.000 2.228 234 G HA2 -0.327 3.633 3.960 0.000 0.000 0.270 234 G HA3 -0.327 3.633 3.960 0.000 0.000 0.270 234 G C 0.364 175.257 174.900 -0.012 0.000 0.976 234 G CA 0.575 45.668 45.100 -0.012 0.000 0.636 234 G HN 0.966 nan 8.290 nan 0.000 0.542 235 S N -0.718 114.974 115.700 -0.013 0.000 2.566 235 S HA 0.453 4.923 4.470 0.000 0.000 0.280 235 S C 0.565 175.156 174.600 -0.015 0.000 1.343 235 S CA 0.390 58.582 58.200 -0.013 0.000 1.036 235 S CB 0.866 64.056 63.200 -0.017 0.000 0.866 235 S HN 0.998 nan 8.310 nan 0.000 0.526 236 V N 3.208 123.115 119.914 -0.011 0.000 2.864 236 V HA 0.559 4.679 4.120 0.000 0.000 0.314 236 V C 0.123 176.209 176.094 -0.014 0.000 1.073 236 V CA -0.755 61.539 62.300 -0.011 0.000 0.956 236 V CB 2.209 34.032 31.823 0.000 0.000 1.023 236 V HN 0.889 nan 8.190 nan 0.000 0.435 237 T N 4.732 119.271 114.554 -0.025 0.000 2.812 237 T HA 0.707 5.057 4.350 0.000 0.000 0.282 237 T C -0.520 174.154 174.700 -0.045 0.000 0.990 237 T CA -0.195 61.882 62.100 -0.038 0.000 0.960 237 T CB 0.660 69.493 68.868 -0.058 0.000 0.948 237 T HN 0.610 nan 8.240 nan 0.000 0.438 238 I N 0.786 121.333 120.570 -0.039 0.000 3.067 238 I HA 0.770 4.940 4.170 0.000 0.000 0.312 238 I C -0.492 175.567 176.117 -0.097 0.000 1.073 238 I CA -1.509 59.759 61.300 -0.054 0.000 1.016 238 I CB 2.076 40.076 38.000 0.000 0.000 1.227 238 I HN 0.285 nan 8.210 nan 0.000 0.456 239 R N 1.916 122.335 120.500 -0.136 0.000 2.562 239 R HA 0.784 5.124 4.340 0.000 0.000 0.298 239 R C -0.864 175.376 176.300 -0.100 0.000 0.961 239 R CA -0.772 55.244 56.100 -0.139 0.000 0.881 239 R CB 2.192 32.315 30.300 -0.295 0.000 1.159 239 R HN 0.876 nan 8.270 nan 0.000 0.450 240 A N 2.175 124.959 122.820 -0.059 0.000 2.295 240 A HA 0.612 4.932 4.320 0.000 0.000 0.318 240 A C -0.587 176.957 177.584 -0.066 0.000 1.134 240 A CA -0.590 51.346 52.037 -0.168 0.000 0.827 240 A CB 1.254 20.122 19.000 -0.220 0.000 1.136 240 A HN 0.436 nan 8.150 nan 0.000 0.493 241 V N 2.384 122.162 119.914 -0.227 0.000 2.357 241 V HA 0.374 4.494 4.120 0.000 0.000 0.281 241 V C -1.204 174.737 176.094 -0.255 0.000 1.015 241 V CA -0.146 62.097 62.300 -0.094 0.000 0.827 241 V CB 0.135 31.977 31.823 0.033 0.000 1.018 241 V HN 0.690 nan 8.190 nan 0.000 0.432 242 F N 5.528 125.471 119.950 -0.011 0.000 2.425 242 F HA 0.665 5.192 4.527 0.000 0.000 0.331 242 F C -2.156 173.623 175.800 -0.036 0.000 1.085 242 F CA -2.651 55.335 58.000 -0.022 0.000 1.028 242 F CB 1.613 40.561 39.000 -0.087 0.000 1.177 242 F HN 0.274 nan 8.300 nan 0.000 0.487 243 P HA 0.222 nan 4.420 nan 0.000 0.284 243 P C -0.981 176.436 177.300 0.196 0.000 1.253 243 P CA -0.380 62.797 63.100 0.128 0.000 0.800 243 P CB 0.733 32.500 31.700 0.111 0.000 0.961 244 N N 2.768 121.527 118.700 0.098 0.000 2.711 244 N HA 0.194 4.934 4.740 0.000 0.000 0.263 244 N C -2.034 173.512 175.510 0.059 0.000 1.667 244 N CA -1.865 51.260 53.050 0.126 0.000 0.785 244 N CB 0.497 39.020 38.487 0.059 0.000 1.231 244 N HN 0.126 nan 8.380 nan 0.000 0.503 245 P HA 0.068 nan 4.420 nan 0.000 0.233 245 P C -0.179 177.129 177.300 0.013 0.000 1.167 245 P CA 0.739 63.847 63.100 0.013 0.000 0.770 245 P CB 0.505 32.206 31.700 0.002 0.000 0.837 246 N N -0.361 118.357 118.700 0.030 0.000 2.177 246 N HA 0.026 4.766 4.740 0.000 0.000 0.218 246 N C 0.360 175.889 175.510 0.031 0.000 1.182 246 N CA -0.190 52.872 53.050 0.021 0.000 0.882 246 N CB -0.325 38.167 38.487 0.009 0.000 1.052 246 N HN 0.034 nan 8.380 nan 0.000 0.519 247 N N 1.347 120.073 118.700 0.042 0.000 2.741 247 N HA -0.181 4.559 4.740 0.000 0.000 0.251 247 N C 0.384 175.924 175.510 0.051 0.000 1.112 247 N CA 0.583 53.656 53.050 0.039 0.000 0.750 247 N CB -0.611 37.891 38.487 0.025 0.000 1.119 247 N HN 0.485 nan 8.380 nan 0.000 0.561 248 E N -0.123 120.128 120.200 0.085 0.000 2.204 248 E HA -0.016 4.334 4.350 0.000 0.000 0.194 248 E C 0.567 177.215 176.600 0.080 0.000 0.989 248 E CA 0.629 57.088 56.400 0.098 0.000 0.824 248 E CB 0.211 30.009 29.700 0.164 0.000 0.756 248 E HN 0.391 nan 8.360 nan 0.000 0.477 249 L N 1.885 123.143 121.223 0.059 0.000 2.289 249 L HA 0.388 4.728 4.340 0.000 0.000 0.285 249 L C -0.281 176.589 176.870 0.000 0.000 1.049 249 L CA -0.283 54.544 54.840 -0.021 0.000 0.804 249 L CB 0.894 42.874 42.059 -0.131 0.000 1.195 249 L HN 0.014 nan 8.230 nan 0.000 0.428 250 L N 4.674 125.899 121.223 0.003 0.000 2.371 250 L HA 0.568 4.908 4.340 0.000 0.000 0.262 250 L C -2.245 174.644 176.870 0.031 0.000 1.006 250 L CA -1.980 52.872 54.840 0.020 0.000 0.818 250 L CB 2.758 44.829 42.059 0.021 0.000 1.354 250 L HN 0.380 nan 8.230 nan 0.000 0.415 251 P HA 0.049 nan 4.420 nan 0.000 0.268 251 P C 0.595 177.938 177.300 0.073 0.000 1.208 251 P CA 0.656 63.794 63.100 0.062 0.000 0.777 251 P CB 0.913 32.651 31.700 0.063 0.000 0.875 252 G N 1.034 109.894 108.800 0.100 0.000 2.176 252 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 252 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 252 G C 0.182 175.223 174.900 0.235 0.000 0.979 252 G CA -0.108 45.086 45.100 0.156 0.000 0.641 252 G HN 0.474 nan 8.290 nan 0.000 0.530 253 M N 0.839 120.537 119.600 0.164 0.000 2.200 253 M HA 0.425 4.905 4.480 0.000 0.000 0.355 253 M C 0.187 176.679 176.300 0.320 0.000 1.283 253 M CA 0.102 55.496 55.300 0.157 0.000 1.124 253 M CB 0.387 33.019 32.600 0.053 0.000 1.625 253 M HN 0.122 nan 8.290 nan 0.000 0.463 254 F N 3.884 123.814 119.950 -0.034 0.000 2.444 254 F HA 0.453 4.980 4.527 0.000 0.000 0.360 254 F C 0.429 176.179 175.800 -0.083 0.000 1.106 254 F CA -1.007 56.955 58.000 -0.064 0.000 1.170 254 F CB 0.501 39.471 39.000 -0.052 0.000 1.113 254 F HN 0.390 nan 8.300 nan 0.000 0.521 255 V N 0.739 120.671 119.914 0.030 0.000 3.156 255 V HA 0.620 4.740 4.120 0.000 0.000 0.310 255 V C -1.517 174.452 176.094 -0.208 0.000 1.234 255 V CA -1.005 61.282 62.300 -0.021 0.000 1.065 255 V CB 2.320 34.149 31.823 0.009 0.000 1.088 255 V HN 0.646 nan 8.190 nan 0.000 0.451 256 H N 0.407 119.512 119.070 0.058 0.000 2.589 256 H HA 0.847 5.403 4.556 0.000 0.000 0.351 256 H C 0.012 175.391 175.328 0.085 0.000 1.074 256 H CA 0.365 56.453 56.048 0.065 0.000 1.203 256 H CB 1.816 31.611 29.762 0.057 0.000 1.558 256 H HN 1.180 nan 8.280 nan 0.000 0.522 257 A N 3.306 126.252 122.820 0.210 0.000 2.276 257 A HA 0.312 4.632 4.320 0.000 0.000 0.300 257 A C -0.283 177.415 177.584 0.191 0.000 1.235 257 A CA -0.675 51.499 52.037 0.228 0.000 0.867 257 A CB 0.282 19.398 19.000 0.193 0.000 1.137 257 A HN 0.781 nan 8.150 nan 0.000 0.527 258 Q N 1.500 121.410 119.800 0.184 0.000 2.278 258 Q HA 0.578 4.918 4.340 0.000 0.000 0.257 258 Q C -1.054 175.020 176.000 0.124 0.000 0.928 258 Q CA -0.008 55.877 55.803 0.135 0.000 0.932 258 Q CB 1.932 30.736 28.738 0.109 0.000 1.221 258 Q HN 0.732 nan 8.270 nan 0.000 0.434 259 L N 1.948 123.233 121.223 0.104 0.000 2.381 259 L HA 0.392 4.732 4.340 0.000 0.000 0.268 259 L C -1.116 175.802 176.870 0.080 0.000 0.997 259 L CA -0.816 54.082 54.840 0.097 0.000 0.818 259 L CB 2.178 44.305 42.059 0.113 0.000 1.310 259 L HN 0.488 nan 8.230 nan 0.000 0.416 260 Q N 3.970 123.813 119.800 0.072 0.000 2.400 260 Q HA 0.294 4.634 4.340 0.000 0.000 0.255 260 Q C -1.174 174.858 176.000 0.054 0.000 1.008 260 Q CA -0.242 55.595 55.803 0.057 0.000 0.841 260 Q CB 1.392 30.159 28.738 0.048 0.000 1.220 260 Q HN 0.542 nan 8.270 nan 0.000 0.474 261 E N 1.264 121.493 120.200 0.048 0.000 2.259 261 E HA 0.353 4.703 4.350 0.000 0.000 0.281 261 E C 0.192 176.809 176.600 0.029 0.000 1.027 261 E CA -0.553 55.871 56.400 0.040 0.000 0.838 261 E CB 0.937 30.658 29.700 0.035 0.000 1.066 261 E HN 0.662 nan 8.360 nan 0.000 0.401 262 G N 2.517 111.332 108.800 0.025 0.000 2.985 262 G HA2 0.411 4.371 3.960 0.000 0.000 0.282 262 G HA3 0.411 4.371 3.960 0.000 0.000 0.282 262 G C -0.285 174.623 174.900 0.013 0.000 0.791 262 G CA -0.020 45.091 45.100 0.019 0.000 1.934 262 G HN 0.480 nan 8.290 nan 0.000 0.563 263 V N -0.903 119.019 119.914 0.012 0.000 2.924 263 V HA 0.841 4.961 4.120 0.000 0.000 0.300 263 V C 0.126 176.226 176.094 0.009 0.000 1.227 263 V CA -0.990 61.315 62.300 0.008 0.000 0.954 263 V CB 0.951 32.778 31.823 0.006 0.000 1.055 263 V HN 0.789 nan 8.190 nan 0.000 0.429 264 K N 1.849 122.254 120.400 0.007 0.000 2.472 264 K HA 0.644 4.964 4.320 0.000 0.000 0.280 264 K C 0.117 176.721 176.600 0.007 0.000 1.028 264 K CA 0.696 56.987 56.287 0.007 0.000 1.045 264 K CB 0.088 32.591 32.500 0.005 0.000 0.902 264 K HN 2.448 nan 8.250 nan 0.000 0.478 265 Q N 0.626 120.431 119.800 0.008 0.000 2.333 265 Q HA 0.620 4.960 4.340 0.000 0.000 0.268 265 Q C 0.069 176.073 176.000 0.007 0.000 1.007 265 Q CA -0.404 55.404 55.803 0.008 0.000 0.810 265 Q CB 0.681 29.425 28.738 0.010 0.000 1.264 265 Q HN 1.348 nan 8.270 nan 0.000 0.452 266 K N 0.255 120.658 120.400 0.006 0.000 2.182 266 K HA 0.986 5.306 4.320 0.000 0.000 0.262 266 K C -0.314 176.289 176.600 0.005 0.000 0.957 266 K CA -0.180 56.110 56.287 0.005 0.000 0.842 266 K CB 1.551 34.053 32.500 0.004 0.000 1.099 266 K HN 2.127 nan 8.250 nan 0.000 0.438 267 A N 0.298 123.120 122.820 0.005 0.000 2.594 267 A HA 0.793 5.113 4.320 0.000 0.000 0.295 267 A C -0.211 177.375 177.584 0.004 0.000 1.071 267 A CA -0.041 51.999 52.037 0.005 0.000 0.685 267 A CB 0.574 19.577 19.000 0.005 0.000 1.285 267 A HN 2.167 nan 8.150 nan 0.000 0.405 268 I N 0.233 120.806 120.570 0.004 0.000 2.517 268 I HA 0.590 4.760 4.170 0.000 0.000 0.285 268 I C 0.486 176.605 176.117 0.003 0.000 1.106 268 I CA 0.339 61.642 61.300 0.003 0.000 1.402 268 I CB -0.033 37.969 38.000 0.003 0.000 1.399 268 I HN 1.815 nan 8.210 nan 0.000 0.535 269 L N 5.743 126.968 121.223 0.003 0.000 2.426 269 L HA 0.906 5.246 4.340 0.000 0.000 0.255 269 L C 0.772 177.643 176.870 0.003 0.000 1.080 269 L CA -0.399 54.442 54.840 0.003 0.000 0.960 269 L CB -0.106 41.955 42.059 0.003 0.000 1.326 269 L HN 1.870 nan 8.230 nan 0.000 0.441 270 A N 3.329 126.151 122.820 0.003 0.000 2.444 270 A HA 0.655 4.975 4.320 0.000 0.000 0.273 270 A C -2.104 175.481 177.584 0.002 0.000 1.136 270 A CA -1.153 50.885 52.037 0.002 0.000 0.799 270 A CB -0.511 18.491 19.000 0.003 0.000 1.081 270 A HN 0.660 nan 8.150 nan 0.000 0.509 271 P HA 0.249 nan 4.420 nan 0.000 0.266 271 P C 1.122 178.423 177.300 0.002 0.000 1.195 271 P CA 0.680 63.782 63.100 0.002 0.000 0.768 271 P CB 0.577 32.278 31.700 0.002 0.000 0.838 272 Q N 1.861 121.662 119.800 0.002 0.000 2.364 272 Q HA -0.119 4.221 4.340 0.000 0.000 0.207 272 Q C 2.178 178.179 176.000 0.002 0.000 0.970 272 Q CA 2.141 57.945 55.803 0.002 0.000 0.888 272 Q CB -1.663 27.075 28.738 0.002 0.000 0.951 272 Q HN 0.638 nan 8.270 nan 0.000 0.469 273 Q N -0.062 119.739 119.800 0.002 0.000 2.541 273 Q HA 0.336 4.676 4.340 0.000 0.000 0.215 273 Q C 1.577 177.578 176.000 0.002 0.000 0.977 273 Q CA 1.027 56.831 55.803 0.001 0.000 0.934 273 Q CB -0.317 28.422 28.738 0.001 0.000 0.988 273 Q HN 0.976 nan 8.270 nan 0.000 0.521 274 G N -1.867 106.934 108.800 0.002 0.000 4.773 274 G HA2 0.553 4.513 3.960 0.000 0.000 0.269 274 G HA3 0.553 4.513 3.960 0.000 0.000 0.269 274 G C -0.186 174.715 174.900 0.002 0.000 0.992 274 G CA 0.681 45.782 45.100 0.002 0.000 0.775 274 G HN 1.166 nan 8.290 nan 0.000 0.471 275 V N -1.352 118.563 119.914 0.002 0.000 3.147 275 V HA 1.040 5.160 4.120 0.000 0.000 0.306 275 V C -0.227 175.869 176.094 0.002 0.000 1.209 275 V CA -0.321 61.980 62.300 0.002 0.000 1.023 275 V CB 1.765 33.590 31.823 0.002 0.000 1.059 275 V HN 0.620 nan 8.190 nan 0.000 0.435 276 T N 0.913 115.468 114.554 0.003 0.000 2.896 276 T HA 1.038 5.388 4.350 0.000 0.000 0.297 276 T C -0.197 174.505 174.700 0.003 0.000 1.108 276 T CA -0.163 61.939 62.100 0.003 0.000 1.004 276 T CB 1.372 70.241 68.868 0.002 0.000 1.159 276 T HN 2.164 nan 8.240 nan 0.000 0.499 277 R N 1.118 121.620 120.500 0.003 0.000 2.363 277 R HA 0.736 5.076 4.340 0.000 0.000 0.297 277 R C -0.171 176.131 176.300 0.003 0.000 1.208 277 R CA 0.143 56.245 56.100 0.003 0.000 1.121 277 R CB -1.061 29.241 30.300 0.003 0.000 1.124 277 R HN 1.263 nan 8.270 nan 0.000 0.561 278 D N -0.140 120.262 120.400 0.004 0.000 2.341 278 D HA 0.680 5.320 4.640 0.000 0.000 0.245 278 D C 1.594 177.896 176.300 0.004 0.000 1.106 278 D CA 0.451 54.453 54.000 0.003 0.000 0.905 278 D CB 1.052 41.854 40.800 0.003 0.000 1.202 278 D HN 2.190 nan 8.370 nan 0.000 0.426 279 L N -1.743 119.482 121.223 0.004 0.000 4.429 279 L HA 0.226 4.566 4.340 0.000 0.000 0.422 279 L C 2.084 178.957 176.870 0.004 0.000 1.149 279 L CA 2.264 57.106 54.840 0.004 0.000 0.972 279 L CB -3.064 38.998 42.059 0.005 0.000 2.059 279 L HN 2.820 nan 8.230 nan 0.000 0.870 280 K N -2.635 117.768 120.400 0.004 0.000 3.257 280 K HA 0.376 4.697 4.320 0.000 0.000 0.270 280 K C 1.554 178.157 176.600 0.005 0.000 0.984 280 K CA 2.560 58.849 56.287 0.004 0.000 0.739 280 K CB -2.307 30.195 32.500 0.003 0.000 1.351 280 K HN 3.189 nan 8.250 nan 0.000 0.463 281 G N -2.434 106.369 108.800 0.005 0.000 4.371 281 G HA2 0.542 4.502 3.960 0.000 0.000 0.160 281 G HA3 0.542 4.502 3.960 0.000 0.000 0.160 281 G C 0.767 175.671 174.900 0.006 0.000 1.271 281 G CA 0.837 45.941 45.100 0.006 0.000 0.982 281 G HN 1.995 nan 8.290 nan 0.000 0.318 282 Q N 0.468 120.272 119.800 0.006 0.000 2.269 282 Q HA 0.629 4.970 4.340 0.000 0.000 0.300 282 Q C 0.230 176.233 176.000 0.005 0.000 1.070 282 Q CA 0.689 56.496 55.803 0.006 0.000 0.957 282 Q CB 0.084 28.826 28.738 0.006 0.000 1.131 282 Q HN 2.005 nan 8.270 nan 0.000 0.377 283 A N 2.495 125.318 122.820 0.005 0.000 2.260 283 A HA 0.821 5.141 4.320 0.000 0.000 0.308 283 A C 0.518 178.105 177.584 0.004 0.000 1.254 283 A CA 0.399 52.439 52.037 0.005 0.000 0.874 283 A CB 0.391 19.394 19.000 0.005 0.000 1.153 283 A HN 1.648 nan 8.150 nan 0.000 0.527 284 T N 0.474 115.030 114.554 0.004 0.000 2.886 284 T HA 0.802 5.152 4.350 0.000 0.000 0.292 284 T C -0.237 174.465 174.700 0.003 0.000 1.012 284 T CA -0.029 62.073 62.100 0.004 0.000 0.982 284 T CB 1.249 70.119 68.868 0.003 0.000 1.018 284 T HN 1.820 nan 8.240 nan 0.000 0.451 285 A N 0.745 123.567 122.820 0.003 0.000 2.435 285 A HA 1.046 5.366 4.320 0.000 0.000 0.296 285 A C -0.556 177.029 177.584 0.003 0.000 1.147 285 A CA -0.233 51.805 52.037 0.003 0.000 0.775 285 A CB 0.810 19.812 19.000 0.003 0.000 1.340 285 A HN 2.231 nan 8.150 nan 0.000 0.427 286 L N 0.140 121.364 121.223 0.002 0.000 2.372 286 L HA 0.899 5.239 4.340 0.000 0.000 0.273 286 L C -0.197 176.674 176.870 0.002 0.000 0.989 286 L CA -0.274 54.567 54.840 0.002 0.000 0.841 286 L CB 0.176 42.236 42.059 0.002 0.000 1.225 286 L HN 1.937 nan 8.230 nan 0.000 0.414 287 V N 1.718 121.633 119.914 0.002 0.000 3.046 287 V HA 0.977 5.097 4.120 0.000 0.000 0.316 287 V C 0.326 176.421 176.094 0.002 0.000 1.104 287 V CA -0.534 61.767 62.300 0.002 0.000 1.006 287 V CB 1.914 33.738 31.823 0.002 0.000 1.058 287 V HN 2.122 nan 8.190 nan 0.000 0.440 288 V N 2.120 122.035 119.914 0.002 0.000 2.370 288 V HA 0.725 4.845 4.120 0.000 0.000 0.279 288 V C 0.361 176.456 176.094 0.001 0.000 1.029 288 V CA -0.221 62.080 62.300 0.001 0.000 0.870 288 V CB 0.426 32.250 31.823 0.001 0.000 0.984 288 V HN 1.568 nan 8.190 nan 0.000 0.451 289 N N 3.035 121.736 118.700 0.001 0.000 2.294 289 N HA 0.527 5.267 4.740 0.000 0.000 0.248 289 N C 1.594 177.105 175.510 0.001 0.000 1.300 289 N CA 0.477 53.528 53.050 0.001 0.000 0.925 289 N CB 0.610 39.098 38.487 0.001 0.000 1.188 289 N HN 1.843 nan 8.380 nan 0.000 0.512 290 A N -1.475 121.346 122.820 0.001 0.000 2.019 290 A HA 0.154 4.474 4.320 0.000 0.000 0.219 290 A C 2.331 179.915 177.584 0.001 0.000 1.164 290 A CA 2.425 54.463 52.037 0.001 0.000 0.644 290 A CB -1.120 17.881 19.000 0.001 0.000 0.805 290 A HN 1.327 nan 8.150 nan 0.000 0.449 291 Q N -1.136 118.665 119.800 0.001 0.000 2.291 291 Q HA 0.335 4.675 4.340 0.000 0.000 0.211 291 Q C 0.883 176.883 176.000 0.001 0.000 0.925 291 Q CA 1.636 57.440 55.803 0.001 0.000 0.949 291 Q CB -2.237 26.502 28.738 0.001 0.000 1.015 291 Q HN 1.930 nan 8.270 nan 0.000 0.477 292 N N -2.401 116.299 118.700 0.001 0.000 2.678 292 N HA -0.124 4.616 4.740 0.000 0.000 0.250 292 N C 0.485 175.995 175.510 0.001 0.000 1.136 292 N CA 2.150 55.200 53.050 0.001 0.000 0.757 292 N CB -2.502 35.985 38.487 0.001 0.000 1.135 292 N HN 1.612 nan 8.380 nan 0.000 0.565 293 K N -0.612 119.789 120.400 0.001 0.000 2.164 293 K HA 1.016 5.336 4.320 0.000 0.000 0.258 293 K C 0.455 177.056 176.600 0.001 0.000 0.951 293 K CA 0.125 56.413 56.287 0.001 0.000 0.844 293 K CB 0.985 33.485 32.500 0.001 0.000 1.099 293 K HN 1.864 nan 8.250 nan 0.000 0.435 294 V N 0.760 120.675 119.914 0.001 0.000 2.530 294 V HA 0.688 4.808 4.120 0.000 0.000 0.282 294 V C 0.453 176.548 176.094 0.002 0.000 1.048 294 V CA 0.258 62.559 62.300 0.001 0.000 0.997 294 V CB 0.257 32.081 31.823 0.001 0.000 0.987 294 V HN 1.201 nan 8.190 nan 0.000 0.477 295 E N 2.623 122.824 120.200 0.002 0.000 2.281 295 E HA 0.969 5.319 4.350 0.000 0.000 0.257 295 E C -0.539 176.063 176.600 0.002 0.000 0.971 295 E CA -0.158 56.243 56.400 0.002 0.000 0.839 295 E CB 1.719 31.421 29.700 0.002 0.000 1.238 295 E HN 2.508 nan 8.360 nan 0.000 0.412 296 L N 0.194 121.419 121.223 0.002 0.000 2.401 296 L HA 0.940 5.280 4.340 0.000 0.000 0.263 296 L C 0.322 177.193 176.870 0.003 0.000 1.004 296 L CA -0.234 54.607 54.840 0.002 0.000 0.881 296 L CB 0.015 42.076 42.059 0.002 0.000 1.219 296 L HN 1.278 nan 8.230 nan 0.000 0.441 297 R N 2.159 122.660 120.500 0.003 0.000 2.589 297 R HA 0.965 5.305 4.340 0.000 0.000 0.293 297 R C -0.134 176.168 176.300 0.003 0.000 0.963 297 R CA 0.103 56.205 56.100 0.003 0.000 0.905 297 R CB 1.003 31.305 30.300 0.003 0.000 1.144 297 R HN 2.351 nan 8.270 nan 0.000 0.459 298 V N 1.301 121.218 119.914 0.004 0.000 2.432 298 V HA 0.750 4.870 4.120 0.000 0.000 0.271 298 V C 0.857 176.954 176.094 0.005 0.000 1.046 298 V CA -0.136 62.167 62.300 0.004 0.000 0.945 298 V CB 0.587 32.412 31.823 0.005 0.000 0.992 298 V HN 1.361 nan 8.190 nan 0.000 0.471 299 I N 3.591 124.164 120.570 0.005 0.000 2.783 299 I HA 0.930 5.100 4.170 0.000 0.000 0.312 299 I C 0.606 176.727 176.117 0.006 0.000 0.988 299 I CA -0.580 60.723 61.300 0.005 0.000 1.182 299 I CB 1.085 39.088 38.000 0.004 0.000 1.368 299 I HN 1.035 nan 8.210 nan 0.000 0.511 300 K N 3.325 123.729 120.400 0.006 0.000 2.901 300 K HA 0.840 5.160 4.320 0.000 0.000 0.199 300 K C -0.046 176.558 176.600 0.006 0.000 1.140 300 K CA 0.155 56.447 56.287 0.007 0.000 1.030 300 K CB 0.348 32.853 32.500 0.008 0.000 1.437 300 K HN 2.390 nan 8.250 nan 0.000 0.552 301 A N 0.345 123.169 122.820 0.005 0.000 2.320 301 A HA 0.593 4.913 4.320 0.000 0.000 0.287 301 A C 0.958 178.544 177.584 0.004 0.000 1.181 301 A CA 0.459 52.498 52.037 0.004 0.000 0.831 301 A CB -0.092 18.910 19.000 0.004 0.000 1.102 301 A HN 0.740 nan 8.150 nan 0.000 0.513 302 D N 1.653 122.054 120.400 0.003 0.000 2.716 302 D HA 0.410 5.050 4.640 0.000 0.000 0.273 302 D C 1.350 177.650 176.300 -0.001 0.000 1.024 302 D CA 1.097 55.098 54.000 0.002 0.000 0.944 302 D CB -0.330 40.471 40.800 0.002 0.000 1.186 302 D HN 1.046 nan 8.370 nan 0.000 0.485 303 R N -0.887 119.612 120.500 -0.003 0.000 2.652 303 R HA 0.842 5.182 4.340 0.000 0.000 0.272 303 R C 0.250 176.549 176.300 -0.002 0.000 1.162 303 R CA 0.383 56.480 56.100 -0.004 0.000 1.199 303 R CB -0.482 29.814 30.300 -0.005 0.000 1.166 303 R HN 1.502 nan 8.270 nan 0.000 0.597 304 V N -0.817 119.095 119.914 -0.002 0.000 2.498 304 V HA 0.668 4.788 4.120 0.000 0.000 0.283 304 V C -0.094 176.000 176.094 -0.001 0.000 1.015 304 V CA -0.230 62.069 62.300 -0.001 0.000 0.867 304 V CB 1.138 32.961 31.823 -0.001 0.000 1.025 304 V HN 1.522 nan 8.190 nan 0.000 0.441 305 I N 3.766 124.336 120.570 0.000 0.000 2.330 305 I HA 0.876 5.046 4.170 0.000 0.000 0.289 305 I C 1.297 177.415 176.117 0.001 0.000 1.001 305 I CA 0.408 61.709 61.300 0.001 0.000 1.193 305 I CB 0.466 38.467 38.000 0.001 0.000 1.345 305 I HN 2.470 nan 8.210 nan 0.000 0.461 306 G N 3.293 112.094 108.800 0.001 0.000 3.729 306 G HA2 -0.228 3.732 3.960 0.000 0.000 0.327 306 G HA3 -0.228 3.732 3.960 0.000 0.000 0.327 306 G C 0.686 175.586 174.900 0.001 0.000 1.293 306 G CA 1.568 46.669 45.100 0.001 0.000 1.011 306 G HN 2.199 nan 8.290 nan 0.000 0.673 307 D N -0.337 120.064 120.400 0.001 0.000 2.516 307 D HA 0.704 5.344 4.640 0.000 0.000 0.241 307 D C 0.892 177.193 176.300 0.001 0.000 1.246 307 D CA 1.639 55.640 54.000 0.001 0.000 0.808 307 D CB -0.151 40.650 40.800 0.001 0.000 1.147 307 D HN 1.319 nan 8.370 nan 0.000 0.527 308 K N -1.165 119.236 120.400 0.001 0.000 2.185 308 K HA 0.790 5.110 4.320 0.000 0.000 0.240 308 K C -0.369 176.232 176.600 0.002 0.000 0.983 308 K CA -0.111 56.177 56.287 0.002 0.000 0.873 308 K CB 0.387 32.888 32.500 0.002 0.000 1.118 308 K HN 1.172 nan 8.250 nan 0.000 0.441 309 W N -0.210 121.091 121.300 0.002 0.000 2.532 309 W HA 0.624 5.284 4.660 0.000 0.000 0.321 309 W C 0.052 176.572 176.519 0.002 0.000 1.037 309 W CA -0.797 56.549 57.345 0.002 0.000 1.220 309 W CB -0.336 29.126 29.460 0.002 0.000 1.361 309 W HN 1.326 nan 8.180 nan 0.000 0.468 310 L N 3.021 124.245 121.223 0.002 0.000 2.536 310 L HA 0.619 4.959 4.340 0.000 0.000 0.282 310 L C 0.453 177.325 176.870 0.003 0.000 1.147 310 L CA -0.090 54.751 54.840 0.002 0.000 0.936 310 L CB -0.608 41.452 42.059 0.002 0.000 1.279 310 L HN 1.845 nan 8.230 nan 0.000 0.461 311 V N 3.360 123.276 119.914 0.004 0.000 2.415 311 V HA 0.537 4.657 4.120 0.000 0.000 0.267 311 V C 1.401 177.498 176.094 0.005 0.000 1.042 311 V CA 0.638 62.940 62.300 0.004 0.000 1.000 311 V CB -0.287 31.538 31.823 0.004 0.000 1.015 311 V HN 1.136 nan 8.190 nan 0.000 0.478 312 T N 2.996 117.553 114.554 0.006 0.000 2.857 312 T HA 0.454 4.804 4.350 0.000 0.000 0.266 312 T C 0.842 175.546 174.700 0.007 0.000 1.048 312 T CA 2.055 64.159 62.100 0.007 0.000 1.139 312 T CB -0.023 68.850 68.868 0.009 0.000 0.874 312 T HN 1.760 nan 8.240 nan 0.000 0.455 313 E N -0.766 119.438 120.200 0.007 0.000 2.404 313 E HA 0.546 4.896 4.350 0.000 0.000 0.298 313 E C 0.211 176.814 176.600 0.006 0.000 0.908 313 E CA 0.027 56.431 56.400 0.006 0.000 0.808 313 E CB 0.456 30.160 29.700 0.007 0.000 1.380 313 E HN 1.001 nan 8.360 nan 0.000 0.392 314 G N -0.979 107.824 108.800 0.005 0.000 3.897 314 G HA2 0.523 4.483 3.960 0.000 0.000 0.207 314 G HA3 0.523 4.483 3.960 0.000 0.000 0.207 314 G C 0.284 175.186 174.900 0.004 0.000 0.872 314 G CA 0.727 45.829 45.100 0.005 0.000 0.872 314 G HN 1.920 nan 8.290 nan 0.000 0.442 315 L N 0.394 121.620 121.223 0.004 0.000 2.482 315 L HA 0.935 5.275 4.340 0.000 0.000 0.269 315 L C -0.018 176.854 176.870 0.003 0.000 0.967 315 L CA 0.304 55.146 54.840 0.003 0.000 0.851 315 L CB 0.145 42.206 42.059 0.003 0.000 1.242 315 L HN 0.985 nan 8.230 nan 0.000 0.404 316 N N 1.471 120.172 118.700 0.003 0.000 2.405 316 N HA 0.925 5.665 4.740 0.000 0.000 0.269 316 N C 0.690 176.201 175.510 0.003 0.000 1.249 316 N CA -0.149 52.902 53.050 0.003 0.000 0.974 316 N CB 0.904 39.392 38.487 0.003 0.000 1.204 316 N HN 2.340 nan 8.380 nan 0.000 0.565 317 A N -1.478 121.344 122.820 0.002 0.000 2.454 317 A HA 0.579 4.899 4.320 0.000 0.000 0.260 317 A C 1.618 179.203 177.584 0.002 0.000 1.106 317 A CA 0.856 52.895 52.037 0.002 0.000 0.780 317 A CB -0.863 18.138 19.000 0.002 0.000 1.044 317 A HN 2.402 nan 8.150 nan 0.000 0.498 318 G N 0.782 109.583 108.800 0.002 0.000 2.491 318 G HA2 0.135 4.095 3.960 0.000 0.000 0.203 318 G HA3 0.135 4.095 3.960 0.000 0.000 0.203 318 G C 0.523 175.424 174.900 0.002 0.000 1.052 318 G CA 0.551 45.652 45.100 0.002 0.000 0.675 318 G HN 1.643 nan 8.290 nan 0.000 0.504 319 D N 0.901 121.302 120.400 0.002 0.000 2.515 319 D HA 0.573 5.213 4.640 0.000 0.000 0.230 319 D C 0.406 176.707 176.300 0.002 0.000 1.181 319 D CA 1.857 55.858 54.000 0.002 0.000 0.875 319 D CB -0.140 40.661 40.800 0.002 0.000 1.213 319 D HN 1.713 nan 8.370 nan 0.000 0.478 320 K N -0.565 119.836 120.400 0.002 0.000 2.293 320 K HA 0.726 5.046 4.320 0.000 0.000 0.267 320 K C 0.057 176.658 176.600 0.002 0.000 1.010 320 K CA 0.127 56.415 56.287 0.002 0.000 0.875 320 K CB 0.539 33.039 32.500 0.002 0.000 1.106 320 K HN 1.778 nan 8.250 nan 0.000 0.450 321 I N 1.159 121.730 120.570 0.002 0.000 2.315 321 I HA 0.727 4.897 4.170 0.000 0.000 0.291 321 I C 0.793 176.911 176.117 0.002 0.000 1.006 321 I CA -0.914 60.387 61.300 0.002 0.000 1.265 321 I CB 0.146 38.147 38.000 0.002 0.000 1.387 321 I HN 1.095 nan 8.210 nan 0.000 0.475 322 I N 4.642 125.213 120.570 0.002 0.000 2.421 322 I HA 0.681 4.851 4.170 0.000 0.000 0.291 322 I C 1.057 177.175 176.117 0.002 0.000 1.089 322 I CA 0.447 61.748 61.300 0.002 0.000 1.354 322 I CB -0.400 37.601 38.000 0.002 0.000 1.413 322 I HN 1.201 nan 8.210 nan 0.000 0.513 323 T N 3.106 117.661 114.554 0.001 0.000 3.082 323 T HA 0.532 4.882 4.350 0.000 0.000 0.235 323 T C 1.245 175.946 174.700 0.001 0.000 0.991 323 T CA 0.984 63.085 62.100 0.001 0.000 1.220 323 T CB -0.187 68.682 68.868 0.001 0.000 0.909 323 T HN 1.398 nan 8.240 nan 0.000 0.424 324 E N 0.967 121.168 120.200 0.001 0.000 1.986 324 E HA 0.541 4.892 4.350 0.000 0.000 0.264 324 E C 0.648 177.249 176.600 0.001 0.000 1.023 324 E CA -0.343 56.058 56.400 0.001 0.000 0.834 324 E CB -0.466 29.234 29.700 0.001 0.000 1.111 324 E HN 1.214 nan 8.360 nan 0.000 0.417 325 G N -0.820 107.981 108.800 0.001 0.000 4.106 325 G HA2 0.231 4.191 3.960 0.000 0.000 0.220 325 G HA3 0.231 4.191 3.960 0.000 0.000 0.220 325 G C 1.252 176.153 174.900 0.001 0.000 0.853 325 G CA 0.470 45.571 45.100 0.001 0.000 0.920 325 G HN 1.470 nan 8.290 nan 0.000 0.715 326 L N -0.011 121.213 121.223 0.001 0.000 2.558 326 L HA 0.742 5.082 4.340 0.000 0.000 0.225 326 L C 2.517 179.388 176.870 0.001 0.000 1.128 326 L CA 2.370 57.211 54.840 0.001 0.000 0.868 326 L CB -1.664 40.396 42.059 0.001 0.000 1.006 326 L HN 0.714 nan 8.230 nan 0.000 0.454 327 Q N -0.970 118.831 119.800 0.001 0.000 2.364 327 Q HA 0.312 4.652 4.340 0.000 0.000 0.209 327 Q C 1.025 177.026 176.000 0.001 0.000 0.977 327 Q CA 2.110 57.914 55.803 0.001 0.000 0.885 327 Q CB -1.197 27.542 28.738 0.001 0.000 0.941 327 Q HN 2.125 nan 8.270 nan 0.000 0.464 328 F N -3.039 116.912 119.950 0.001 0.000 3.588 328 F HA 0.651 5.178 4.527 0.000 0.000 0.396 328 F C -0.379 175.421 175.800 0.001 0.000 1.213 328 F CA -0.649 57.351 58.000 0.001 0.000 1.387 328 F CB -0.004 38.996 39.000 0.001 0.000 2.059 328 F HN 0.786 nan 8.300 nan 0.000 0.754 329 V N -0.665 119.250 119.914 0.001 0.000 3.098 329 V HA 1.128 5.248 4.120 0.000 0.000 0.310 329 V C -0.578 175.517 176.094 0.001 0.000 1.515 329 V CA -0.294 62.007 62.300 0.001 0.000 1.020 329 V CB 1.005 32.828 31.823 0.001 0.000 1.053 329 V HN 2.601 nan 8.190 nan 0.000 0.476 330 Q N 0.465 120.266 119.800 0.001 0.000 2.617 330 Q HA 0.676 5.016 4.340 0.000 0.000 0.270 330 Q C -3.210 172.791 176.000 0.001 0.000 0.967 330 Q CA -0.556 55.248 55.803 0.001 0.000 0.887 330 Q CB 0.831 29.570 28.738 0.001 0.000 1.516 330 Q HN 1.383 nan 8.270 nan 0.000 0.395 331 P HA 0.524 nan 4.420 nan 0.000 0.276 331 P C 0.737 178.038 177.300 0.001 0.000 1.253 331 P CA 1.128 64.229 63.100 0.002 0.000 0.766 331 P CB 0.616 32.318 31.700 0.002 0.000 0.845 332 G N 0.556 109.357 108.800 0.001 0.000 2.198 332 G HA2 0.070 4.030 3.960 0.000 0.000 0.156 332 G HA3 0.070 4.030 3.960 0.000 0.000 0.156 332 G C -0.214 174.687 174.900 0.001 0.000 1.012 332 G CA -0.188 44.913 45.100 0.001 0.000 0.692 332 G HN 0.788 nan 8.290 nan 0.000 0.492 333 V N -1.030 118.885 119.914 0.001 0.000 3.019 333 V HA 1.030 5.150 4.120 0.000 0.000 0.317 333 V C 0.083 176.178 176.094 0.001 0.000 1.094 333 V CA 0.084 62.385 62.300 0.001 0.000 1.000 333 V CB 1.442 33.266 31.823 0.001 0.000 1.060 333 V HN 1.165 nan 8.190 nan 0.000 0.443 334 E N 0.544 120.744 120.200 0.001 0.000 2.250 334 E HA 1.000 5.350 4.350 0.000 0.000 0.265 334 E C -0.351 176.249 176.600 0.001 0.000 1.033 334 E CA 0.035 56.436 56.400 0.001 0.000 0.888 334 E CB 1.538 31.239 29.700 0.001 0.000 1.151 334 E HN 2.659 nan 8.360 nan 0.000 0.412 335 V N -2.314 117.601 119.914 0.001 0.000 3.187 335 V HA 0.936 5.056 4.120 0.000 0.000 0.303 335 V C -0.021 176.074 176.094 0.001 0.000 1.529 335 V CA -0.451 61.849 62.300 0.001 0.000 1.042 335 V CB 0.946 32.769 31.823 0.001 0.000 1.089 335 V HN 1.168 nan 8.190 nan 0.000 0.471 336 K N 0.307 120.708 120.400 0.001 0.000 2.123 336 K HA 0.933 5.253 4.320 0.000 0.000 0.259 336 K C 0.095 176.696 176.600 0.001 0.000 0.960 336 K CA -0.004 56.284 56.287 0.001 0.000 0.872 336 K CB 1.005 33.506 32.500 0.001 0.000 1.079 336 K HN 2.632 nan 8.250 nan 0.000 0.440 337 T N 0.480 115.034 114.554 0.001 0.000 2.832 337 T HA 0.591 4.941 4.350 0.000 0.000 0.313 337 T C -0.057 174.644 174.700 0.001 0.000 1.035 337 T CA 0.006 62.106 62.100 0.001 0.000 0.950 337 T CB -0.441 68.427 68.868 0.001 0.000 0.984 337 T HN 1.558 nan 8.240 nan 0.000 0.486 338 V N 4.315 124.230 119.914 0.001 0.000 2.326 338 V HA 0.680 4.800 4.120 0.000 0.000 0.281 338 V C -2.138 173.956 176.094 0.001 0.000 1.015 338 V CA -2.256 60.044 62.300 0.001 0.000 0.823 338 V CB 0.774 32.597 31.823 0.001 0.000 1.009 338 V HN 0.635 nan 8.190 nan 0.000 0.436 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.101 63.100 0.001 0.000 0.800 339 P CB 0.000 31.701 31.700 0.001 0.000 0.726