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_K 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 0.000 177.300 177.300 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 31.700 31.700 0.001 0.000 0.726 14 E N 0.034 120.234 120.200 0.001 0.000 2.367 14 E HA 0.880 5.230 4.350 -0.000 0.000 0.273 14 E C -1.056 175.545 176.600 0.001 0.000 0.903 14 E CA -0.191 56.209 56.400 0.001 0.000 0.764 14 E CB 2.259 31.959 29.700 0.001 0.000 1.252 14 E HN 1.012 nan 8.360 nan 0.000 0.446 15 V N -0.858 119.056 119.914 0.001 0.000 3.167 15 V HA 0.933 5.053 4.120 -0.000 0.000 0.310 15 V C 0.576 176.671 176.094 0.001 0.000 1.207 15 V CA -0.418 61.883 62.300 0.001 0.000 1.059 15 V CB 2.479 34.302 31.823 0.001 0.000 1.079 15 V HN 1.201 nan 8.190 nan 0.000 0.446 16 G N 0.701 109.501 108.800 0.001 0.000 3.628 16 G HA2 0.716 4.676 3.960 -0.000 0.000 0.328 16 G HA3 0.716 4.676 3.960 -0.000 0.000 0.328 16 G C -0.204 174.697 174.900 0.002 0.000 1.200 16 G CA 0.550 45.651 45.100 0.001 0.000 1.364 16 G HN 1.898 nan 8.290 nan 0.000 0.503 17 I N 0.085 120.656 120.570 0.002 0.000 2.720 17 I HA 0.795 4.965 4.170 -0.000 0.000 0.287 17 I C 0.462 176.580 176.117 0.002 0.000 1.090 17 I CA -0.766 60.535 61.300 0.002 0.000 1.384 17 I CB 0.669 38.670 38.000 0.002 0.000 1.420 17 I HN 0.818 nan 8.210 nan 0.000 0.575 18 V N 3.351 123.266 119.914 0.002 0.000 2.540 18 V HA 0.841 4.961 4.120 -0.000 0.000 0.302 18 V C 0.625 176.720 176.094 0.002 0.000 1.035 18 V CA -0.364 61.937 62.300 0.002 0.000 0.873 18 V CB 1.157 32.981 31.823 0.002 0.000 0.992 18 V HN 1.741 nan 8.190 nan 0.000 0.428 19 T N 3.391 117.946 114.554 0.002 0.000 2.738 19 T HA 0.722 5.072 4.350 -0.000 0.000 0.293 19 T C 0.093 174.794 174.700 0.003 0.000 0.913 19 T CA 0.502 62.604 62.100 0.002 0.000 1.103 19 T CB -0.401 68.468 68.868 0.002 0.000 0.880 19 T HN 2.293 nan 8.240 nan 0.000 0.526 20 L N 1.829 123.053 121.223 0.003 0.000 2.410 20 L HA 0.843 5.183 4.340 -0.000 0.000 0.273 20 L C 0.424 177.296 176.870 0.003 0.000 1.152 20 L CA -0.285 54.557 54.840 0.003 0.000 0.855 20 L CB -0.810 41.251 42.059 0.003 0.000 1.129 20 L HN 1.238 nan 8.230 nan 0.000 0.463 21 E N 2.538 122.740 120.200 0.003 0.000 2.340 21 E HA 0.803 5.153 4.350 -0.000 0.000 0.273 21 E C -0.009 176.593 176.600 0.004 0.000 0.891 21 E CA -0.515 55.887 56.400 0.003 0.000 0.757 21 E CB 1.517 31.218 29.700 0.003 0.000 1.231 21 E HN 2.529 nan 8.360 nan 0.000 0.439 22 A N 0.909 123.732 122.820 0.004 0.000 2.491 22 A HA 0.582 4.902 4.320 -0.000 0.000 0.261 22 A C 0.588 178.175 177.584 0.005 0.000 1.101 22 A CA 0.843 52.883 52.037 0.004 0.000 0.772 22 A CB -0.699 18.303 19.000 0.004 0.000 1.043 22 A HN 1.483 nan 8.150 nan 0.000 0.501 23 Q N 0.930 120.733 119.800 0.005 0.000 2.297 23 Q HA 0.738 5.078 4.340 -0.000 0.000 0.268 23 Q C 0.159 176.163 176.000 0.007 0.000 1.045 23 Q CA -0.197 55.609 55.803 0.006 0.000 0.861 23 Q CB 0.719 29.460 28.738 0.006 0.000 1.344 23 Q HN 1.832 nan 8.270 nan 0.000 0.452 24 T N -0.176 114.382 114.554 0.007 0.000 2.817 24 T HA 0.733 5.083 4.350 -0.000 0.000 0.293 24 T C 0.155 174.861 174.700 0.009 0.000 0.964 24 T CA 0.364 62.469 62.100 0.008 0.000 1.085 24 T CB -0.191 68.681 68.868 0.007 0.000 0.921 24 T HN 2.012 nan 8.240 nan 0.000 0.502 25 V N 0.549 120.469 119.914 0.010 0.000 3.188 25 V HA 1.016 5.135 4.120 -0.000 0.000 0.305 25 V C 0.069 176.171 176.094 0.014 0.000 1.232 25 V CA -0.603 61.705 62.300 0.012 0.000 1.043 25 V CB 1.716 33.547 31.823 0.013 0.000 1.068 25 V HN 1.326 nan 8.190 nan 0.000 0.439 26 T N 2.480 117.044 114.554 0.016 0.000 2.864 26 T HA 0.794 5.144 4.350 -0.000 0.000 0.310 26 T C -0.642 174.071 174.700 0.022 0.000 1.040 26 T CA -0.390 61.721 62.100 0.019 0.000 0.977 26 T CB 0.179 69.058 68.868 0.019 0.000 0.976 26 T HN 0.810 nan 8.240 nan 0.000 0.459 27 L N 2.151 123.389 121.223 0.025 0.000 2.283 27 L HA 0.598 4.938 4.340 -0.000 0.000 0.259 27 L C -0.318 176.572 176.870 0.035 0.000 1.027 27 L CA -1.519 53.338 54.840 0.029 0.000 0.828 27 L CB 2.277 44.352 42.059 0.027 0.000 1.380 27 L HN 0.558 nan 8.230 nan 0.000 0.425 28 N N -0.242 118.483 118.700 0.041 0.000 2.466 28 N HA 0.381 5.121 4.740 -0.000 0.000 0.294 28 N C -0.976 174.562 175.510 0.048 0.000 1.129 28 N CA -0.411 52.668 53.050 0.049 0.000 0.931 28 N CB 1.968 40.491 38.487 0.060 0.000 1.193 28 N HN 0.485 nan 8.380 nan 0.000 0.500 29 T N 1.052 115.635 114.554 0.049 0.000 2.845 29 T HA 0.202 4.552 4.350 -0.000 0.000 0.288 29 T C -0.004 174.721 174.700 0.041 0.000 0.980 29 T CA -0.493 61.632 62.100 0.040 0.000 1.071 29 T CB 1.070 69.963 68.868 0.042 0.000 0.941 29 T HN 0.229 nan 8.240 nan 0.000 0.487 30 E N 3.213 123.422 120.200 0.015 0.000 2.073 30 E HA 0.256 4.606 4.350 -0.000 0.000 0.269 30 E C -0.650 175.881 176.600 -0.115 0.000 0.917 30 E CA -0.346 56.045 56.400 -0.015 0.000 0.757 30 E CB 1.319 31.018 29.700 -0.002 0.000 1.111 30 E HN 0.504 nan 8.360 nan 0.000 0.410 31 L N 5.963 127.151 121.223 -0.059 0.000 2.255 31 L HA 0.297 4.637 4.340 -0.000 0.000 0.289 31 L C -1.953 174.856 176.870 -0.102 0.000 1.046 31 L CA -1.874 52.925 54.840 -0.069 0.000 0.816 31 L CB 0.771 42.836 42.059 0.010 0.000 1.197 31 L HN 0.139 nan 8.230 nan 0.000 0.427 32 P HA 0.342 nan 4.420 nan 0.000 0.275 32 P C -0.272 177.085 177.300 0.095 0.000 1.228 32 P CA 0.037 63.093 63.100 -0.074 0.000 0.786 32 P CB 1.991 33.608 31.700 -0.139 0.000 0.927 33 G N 1.506 110.426 108.800 0.199 0.000 2.441 33 G HA2 0.469 4.429 3.960 -0.000 0.000 0.294 33 G HA3 0.469 4.429 3.960 -0.000 0.000 0.294 33 G C -1.620 173.378 174.900 0.162 0.000 1.393 33 G CA -0.857 44.336 45.100 0.155 0.000 0.796 33 G HN 0.447 nan 8.290 nan 0.000 0.494 34 R N -0.140 120.416 120.500 0.094 0.000 2.740 34 R HA 0.640 4.980 4.340 -0.000 0.000 0.282 34 R C -0.262 176.038 176.300 -0.000 0.000 0.969 34 R CA -0.744 55.357 56.100 0.002 0.000 0.918 34 R CB 1.910 32.175 30.300 -0.058 0.000 1.175 34 R HN 0.717 nan 8.270 nan 0.000 0.464 35 T N 0.162 114.687 114.554 -0.048 0.000 2.907 35 T HA 0.360 4.710 4.350 -0.000 0.000 0.298 35 T C 0.022 174.725 174.700 0.004 0.000 1.017 35 T CA -0.742 61.351 62.100 -0.012 0.000 1.118 35 T CB 0.593 69.422 68.868 -0.065 0.000 0.948 35 T HN 0.404 nan 8.240 nan 0.000 0.531 36 N N -0.029 118.714 118.700 0.073 0.000 2.329 36 N HA 0.568 5.308 4.740 -0.000 0.000 0.282 36 N C -0.726 174.848 175.510 0.106 0.000 1.198 36 N CA -0.722 52.377 53.050 0.083 0.000 0.790 36 N CB 1.960 40.517 38.487 0.116 0.000 1.579 36 N HN 0.972 nan 8.380 nan 0.000 0.475 37 A N 0.523 123.387 122.820 0.073 0.000 2.483 37 A HA 0.109 4.429 4.320 -0.000 0.000 0.238 37 A C 0.885 178.519 177.584 0.084 0.000 1.070 37 A CA 0.002 52.077 52.037 0.063 0.000 0.770 37 A CB -0.232 18.795 19.000 0.045 0.000 1.008 37 A HN 0.702 nan 8.150 nan 0.000 0.497 38 F N 1.257 121.086 119.950 -0.201 0.000 2.113 38 F HA 0.050 4.577 4.527 -0.000 0.000 0.297 38 F C 1.302 177.034 175.800 -0.113 0.000 1.103 38 F CA 2.066 59.815 58.000 -0.417 0.000 1.248 38 F CB 0.100 38.849 39.000 -0.419 0.000 0.999 38 F HN 0.622 nan 8.300 nan 0.000 0.475 39 R N 0.067 120.618 120.500 0.084 0.000 2.626 39 R HA 0.526 4.866 4.340 -0.000 0.000 0.274 39 R C -1.871 174.451 176.300 0.037 0.000 1.031 39 R CA -0.574 55.544 56.100 0.031 0.000 0.898 39 R CB 1.609 31.945 30.300 0.060 0.000 1.222 39 R HN 0.054 nan 8.270 nan 0.000 0.455 40 I N 2.235 122.817 120.570 0.019 0.000 2.608 40 I HA 0.688 4.858 4.170 -0.000 0.000 0.295 40 I C -0.650 175.470 176.117 0.005 0.000 1.049 40 I CA -0.909 60.399 61.300 0.013 0.000 1.063 40 I CB 2.244 40.252 38.000 0.012 0.000 1.248 40 I HN 0.735 nan 8.210 nan 0.000 0.424 41 A N 4.447 127.266 122.820 -0.001 0.000 2.498 41 A HA 0.764 5.084 4.320 -0.000 0.000 0.298 41 A C -1.210 176.370 177.584 -0.007 0.000 1.075 41 A CA -0.583 51.452 52.037 -0.005 0.000 0.714 41 A CB 1.839 20.834 19.000 -0.008 0.000 1.299 41 A HN 0.724 nan 8.150 nan 0.000 0.407 42 E N -0.009 120.188 120.200 -0.004 0.000 2.207 42 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 42 E C -1.208 175.393 176.600 0.001 0.000 0.927 42 E CA -0.818 55.581 56.400 -0.001 0.000 0.799 42 E CB 2.278 31.977 29.700 -0.001 0.000 1.172 42 E HN 0.414 nan 8.360 nan 0.000 0.404 43 V N 2.797 122.717 119.914 0.010 0.000 2.398 43 V HA 0.551 4.671 4.120 -0.000 0.000 0.286 43 V C -0.095 176.002 176.094 0.006 0.000 1.026 43 V CA -0.638 61.677 62.300 0.026 0.000 0.868 43 V CB 1.123 32.990 31.823 0.073 0.000 0.982 43 V HN 0.619 nan 8.190 nan 0.000 0.443 44 R N 4.251 124.746 120.500 -0.009 0.000 2.707 44 R HA 0.568 4.908 4.340 -0.000 0.000 0.272 44 R C -2.934 173.332 176.300 -0.058 0.000 1.011 44 R CA -1.579 54.495 56.100 -0.043 0.000 0.893 44 R CB 2.886 33.163 30.300 -0.040 0.000 1.233 44 R HN 0.506 nan 8.270 nan 0.000 0.464 45 P HA 0.163 nan 4.420 nan 0.000 0.281 45 P C -0.947 176.271 177.300 -0.137 0.000 1.249 45 P CA -0.312 62.731 63.100 -0.095 0.000 0.810 45 P CB 1.229 32.871 31.700 -0.097 0.000 1.008 46 Q N 0.092 119.768 119.800 -0.208 0.000 2.118 46 Q HA 0.274 4.614 4.340 -0.000 0.000 0.219 46 Q C 0.047 175.809 176.000 -0.397 0.000 0.794 46 Q CA -0.196 55.364 55.803 -0.405 0.000 1.035 46 Q CB 1.083 29.331 28.738 -0.816 0.000 1.177 46 Q HN 0.408 nan 8.270 nan 0.000 0.478 47 V N -2.834 116.955 119.914 -0.208 0.000 3.087 47 V HA 0.567 4.687 4.120 -0.000 0.000 0.306 47 V C -1.133 174.966 176.094 0.008 0.000 1.187 47 V CA -1.309 60.920 62.300 -0.117 0.000 0.999 47 V CB 2.047 33.745 31.823 -0.209 0.000 1.049 47 V HN -0.023 nan 8.190 nan 0.000 0.431 48 N N 1.212 119.979 118.700 0.112 0.000 2.524 48 N HA 0.857 5.597 4.740 -0.000 0.000 0.283 48 N C 0.246 175.858 175.510 0.170 0.000 1.142 48 N CA 0.810 53.921 53.050 0.103 0.000 0.984 48 N CB 1.717 40.251 38.487 0.077 0.000 1.155 48 N HN 1.473 nan 8.380 nan 0.000 0.467 49 G N -0.006 108.848 108.800 0.090 0.000 2.317 49 G HA2 0.213 4.173 3.960 -0.000 0.000 0.293 49 G HA3 0.213 4.173 3.960 -0.000 0.000 0.293 49 G C -1.771 173.155 174.900 0.044 0.000 1.287 49 G CA -0.639 44.514 45.100 0.087 0.000 0.850 49 G HN 0.307 nan 8.290 nan 0.000 0.515 50 I N 1.212 121.809 120.570 0.044 0.000 2.412 50 I HA 0.387 4.557 4.170 -0.000 0.000 0.296 50 I C 0.323 176.467 176.117 0.045 0.000 0.987 50 I CA -1.056 60.262 61.300 0.030 0.000 1.180 50 I CB 1.489 39.502 38.000 0.022 0.000 1.340 50 I HN 0.297 nan 8.210 nan 0.000 0.455 51 I N 6.741 127.333 120.570 0.036 0.000 2.517 51 I HA 0.015 4.185 4.170 -0.000 0.000 0.285 51 I C 1.279 177.442 176.117 0.077 0.000 1.106 51 I CA 0.368 61.707 61.300 0.066 0.000 1.402 51 I CB 0.629 38.671 38.000 0.070 0.000 1.399 51 I HN 0.530 nan 8.210 nan 0.000 0.535 52 L N 6.059 127.336 121.223 0.090 0.000 2.116 52 L HA 0.061 4.401 4.340 -0.000 0.000 0.200 52 L C 0.887 177.801 176.870 0.073 0.000 1.084 52 L CA 1.000 55.882 54.840 0.070 0.000 0.766 52 L CB 0.051 42.149 42.059 0.066 0.000 0.930 52 L HN 0.541 nan 8.230 nan 0.000 0.453 53 K N -0.336 120.122 120.400 0.095 0.000 2.385 53 K HA 0.360 4.680 4.320 -0.000 0.000 0.248 53 K C -0.593 176.073 176.600 0.111 0.000 0.955 53 K CA -0.676 55.656 56.287 0.074 0.000 0.816 53 K CB 2.510 35.036 32.500 0.043 0.000 1.250 53 K HN -0.127 nan 8.250 nan 0.000 0.434 54 R N 3.198 123.709 120.500 0.019 0.000 2.664 54 R HA 0.144 4.484 4.340 -0.000 0.000 0.281 54 R C -0.656 175.500 176.300 -0.241 0.000 1.383 54 R CA -0.528 55.497 56.100 -0.124 0.000 1.563 54 R CB -0.141 30.059 30.300 -0.167 0.000 1.131 54 R HN 0.419 nan 8.270 nan 0.000 0.599 55 L N 3.813 124.975 121.223 -0.101 0.000 2.679 55 L HA 0.271 4.611 4.340 -0.000 0.000 0.241 55 L C -0.449 176.442 176.870 0.035 0.000 1.441 55 L CA 0.170 54.980 54.840 -0.049 0.000 1.181 55 L CB -1.530 40.532 42.059 0.005 0.000 1.451 55 L HN 0.329 nan 8.230 nan 0.000 0.446 56 F N -2.114 117.743 119.950 -0.154 0.000 2.688 56 F HA 0.539 5.066 4.527 -0.000 0.000 0.308 56 F C -0.580 175.161 175.800 -0.098 0.000 1.117 56 F CA -1.589 56.334 58.000 -0.127 0.000 0.976 56 F CB 1.280 40.184 39.000 -0.160 0.000 1.291 56 F HN -0.057 nan 8.300 nan 0.000 0.439 57 K N 2.937 123.362 120.400 0.042 0.000 2.276 57 K HA 0.209 4.529 4.320 -0.000 0.000 0.285 57 K C -0.415 176.228 176.600 0.071 0.000 1.062 57 K CA -0.267 55.996 56.287 -0.041 0.000 0.918 57 K CB 0.649 33.151 32.500 0.003 0.000 1.055 57 K HN 0.828 nan 8.250 nan 0.000 0.477 58 E N 2.341 122.511 120.200 -0.051 0.000 2.585 58 E HA -0.055 4.295 4.350 -0.000 0.000 0.252 58 E C 0.724 177.379 176.600 0.093 0.000 0.981 58 E CA 0.961 57.415 56.400 0.091 0.000 0.943 58 E CB 0.274 29.982 29.700 0.014 0.000 0.923 58 E HN 0.988 nan 8.360 nan 0.000 0.486 59 G N 2.669 111.544 108.800 0.126 0.000 2.175 59 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.244 59 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.244 59 G C 0.465 175.402 174.900 0.062 0.000 0.982 59 G CA 0.309 45.452 45.100 0.072 0.000 0.641 59 G HN 0.659 nan 8.290 nan 0.000 0.527 60 S N -0.492 115.263 115.700 0.090 0.000 2.607 60 S HA 0.668 5.138 4.470 -0.000 0.000 0.272 60 S C -0.458 174.163 174.600 0.035 0.000 1.166 60 S CA -0.286 57.951 58.200 0.062 0.000 1.021 60 S CB 1.642 64.891 63.200 0.081 0.000 1.113 60 S HN 0.122 nan 8.310 nan 0.000 0.531 61 D N 0.811 121.223 120.400 0.019 0.000 2.308 61 D HA 0.538 5.178 4.640 -0.000 0.000 0.242 61 D C -0.475 175.818 176.300 -0.011 0.000 1.059 61 D CA -0.293 53.705 54.000 -0.004 0.000 0.830 61 D CB 1.876 42.672 40.800 -0.007 0.000 1.161 61 D HN 0.571 nan 8.370 nan 0.000 0.494 62 V N -0.584 119.309 119.914 -0.036 0.000 2.919 62 V HA 0.616 4.736 4.120 -0.000 0.000 0.316 62 V C -0.238 175.831 176.094 -0.043 0.000 1.077 62 V CA -0.943 61.328 62.300 -0.049 0.000 0.977 62 V CB 2.289 34.047 31.823 -0.108 0.000 1.039 62 V HN 0.232 nan 8.190 nan 0.000 0.441 63 K N 2.020 122.398 120.400 -0.036 0.000 2.159 63 K HA 0.759 5.079 4.320 -0.000 0.000 0.266 63 K C 0.055 176.637 176.600 -0.030 0.000 0.975 63 K CA -0.316 55.955 56.287 -0.028 0.000 0.865 63 K CB 1.938 34.426 32.500 -0.020 0.000 1.087 63 K HN 1.102 nan 8.250 nan 0.000 0.446 64 A N 1.419 124.224 122.820 -0.024 0.000 2.546 64 A HA 0.358 4.678 4.320 -0.000 0.000 0.243 64 A C 1.184 178.756 177.584 -0.019 0.000 1.063 64 A CA 1.152 53.176 52.037 -0.022 0.000 0.757 64 A CB -0.705 18.287 19.000 -0.012 0.000 0.991 64 A HN 0.976 nan 8.150 nan 0.000 0.503 65 G N 0.811 109.599 108.800 -0.020 0.000 2.213 65 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 65 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 65 G C 0.368 175.258 174.900 -0.017 0.000 0.992 65 G CA 0.316 45.406 45.100 -0.017 0.000 0.632 65 G HN 1.044 nan 8.290 nan 0.000 0.511 66 Q N 0.971 120.757 119.800 -0.022 0.000 2.296 66 Q HA 0.393 4.733 4.340 -0.000 0.000 0.262 66 Q C 0.619 176.610 176.000 -0.015 0.000 0.981 66 Q CA -0.234 55.557 55.803 -0.020 0.000 0.905 66 Q CB 0.456 29.176 28.738 -0.029 0.000 1.186 66 Q HN 0.543 nan 8.270 nan 0.000 0.399 67 Q N 3.807 123.608 119.800 0.002 0.000 2.274 67 Q HA -0.019 4.321 4.340 -0.000 0.000 0.280 67 Q C -0.176 175.836 176.000 0.020 0.000 1.047 67 Q CA 0.285 56.101 55.803 0.023 0.000 0.907 67 Q CB 0.574 29.331 28.738 0.032 0.000 1.171 67 Q HN 0.822 nan 8.270 nan 0.000 0.381 68 L N 3.465 124.706 121.223 0.030 0.000 2.537 68 L HA 0.248 4.588 4.340 -0.000 0.000 0.224 68 L C -0.255 176.556 176.870 -0.099 0.000 1.065 68 L CA 0.055 54.867 54.840 -0.046 0.000 0.860 68 L CB 0.334 42.277 42.059 -0.194 0.000 1.086 68 L HN 0.669 nan 8.230 nan 0.000 0.482 69 Y N -0.885 119.499 120.300 0.141 0.000 2.644 69 Y HA 0.515 5.065 4.550 -0.000 0.000 0.338 69 Y C -0.559 175.391 175.900 0.082 0.000 1.119 69 Y CA -1.054 57.123 58.100 0.128 0.000 1.060 69 Y CB 1.665 40.197 38.460 0.120 0.000 1.294 69 Y HN -0.210 nan 8.280 nan 0.000 0.472 70 Q N 1.705 121.667 119.800 0.270 0.000 2.295 70 Q HA 0.514 4.854 4.340 -0.000 0.000 0.259 70 Q C -1.986 174.100 176.000 0.144 0.000 0.966 70 Q CA -0.112 55.787 55.803 0.161 0.000 0.763 70 Q CB 1.047 29.852 28.738 0.113 0.000 1.283 70 Q HN 0.639 nan 8.270 nan 0.000 0.445 71 I N 2.608 123.254 120.570 0.126 0.000 2.428 71 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 71 I C 0.234 176.430 176.117 0.131 0.000 1.019 71 I CA -0.660 60.711 61.300 0.119 0.000 1.351 71 I CB 0.954 39.026 38.000 0.120 0.000 1.412 71 I HN 0.700 nan 8.210 nan 0.000 0.513 72 D N 9.289 129.755 120.400 0.111 0.000 2.479 72 D HA -0.031 4.609 4.640 -0.000 0.000 0.257 72 D C -1.494 174.891 176.300 0.142 0.000 1.230 72 D CA -1.229 52.828 54.000 0.095 0.000 0.912 72 D CB 0.858 41.691 40.800 0.055 0.000 1.130 72 D HN 0.290 nan 8.370 nan 0.000 0.515 73 P HA 0.099 nan 4.420 nan 0.000 0.261 73 P C 0.982 178.365 177.300 0.138 0.000 1.268 73 P CA 0.021 63.246 63.100 0.209 0.000 0.833 73 P CB 0.386 32.177 31.700 0.152 0.000 1.231 74 A N 1.500 124.360 122.820 0.066 0.000 1.881 74 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 74 A C 2.217 179.809 177.584 0.013 0.000 1.215 74 A CA 3.192 55.248 52.037 0.031 0.000 0.648 74 A CB -1.931 17.072 19.000 0.005 0.000 0.832 74 A HN 0.305 nan 8.150 nan 0.000 0.455 75 T N -2.066 112.449 114.554 -0.064 0.000 2.896 75 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 75 T C 1.790 176.464 174.700 -0.044 0.000 1.050 75 T CA 1.380 63.416 62.100 -0.106 0.000 1.140 75 T CB -0.442 68.289 68.868 -0.229 0.000 0.877 75 T HN 0.449 nan 8.240 nan 0.000 0.457 76 Y N 1.935 122.262 120.300 0.045 0.000 2.128 76 Y HA -0.085 4.465 4.550 -0.000 0.000 0.284 76 Y C 2.712 178.662 175.900 0.083 0.000 1.154 76 Y CA 1.097 59.229 58.100 0.054 0.000 1.149 76 Y CB -0.731 37.751 38.460 0.037 0.000 0.976 76 Y HN 0.208 nan 8.280 nan 0.000 0.505 77 E N 0.415 120.761 120.200 0.245 0.000 2.153 77 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 77 E C 2.146 178.859 176.600 0.189 0.000 0.988 77 E CA 1.345 57.867 56.400 0.203 0.000 0.811 77 E CB -0.393 29.393 29.700 0.143 0.000 0.746 77 E HN 0.333 nan 8.360 nan 0.000 0.466 78 A N 0.781 123.677 122.820 0.127 0.000 1.854 78 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 78 A C 1.962 179.600 177.584 0.089 0.000 1.192 78 A CA 1.663 53.748 52.037 0.081 0.000 0.611 78 A CB -0.691 18.331 19.000 0.037 0.000 0.832 78 A HN 0.282 nan 8.150 nan 0.000 0.442 79 D N -1.442 119.025 120.400 0.111 0.000 2.123 79 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 79 D C 1.685 178.079 176.300 0.157 0.000 0.992 79 D CA 1.623 55.692 54.000 0.114 0.000 0.833 79 D CB -0.486 40.392 40.800 0.131 0.000 0.954 79 D HN 0.563 nan 8.370 nan 0.000 0.455 80 Y N 1.910 122.248 120.300 0.064 0.000 2.114 80 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 80 Y C 2.226 178.144 175.900 0.030 0.000 1.143 80 Y CA 1.584 59.713 58.100 0.047 0.000 1.135 80 Y CB -0.304 38.187 38.460 0.052 0.000 0.980 80 Y HN -0.130 nan 8.280 nan 0.000 0.499 81 Q N -0.358 119.405 119.800 -0.060 0.000 2.170 81 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 81 Q C 2.619 178.536 176.000 -0.137 0.000 0.976 81 Q CA 1.509 57.202 55.803 -0.183 0.000 0.858 81 Q CB -0.864 27.848 28.738 -0.044 0.000 0.907 81 Q HN 0.501 nan 8.270 nan 0.000 0.433 82 S N 0.454 116.121 115.700 -0.054 0.000 2.348 82 S HA -0.141 4.329 4.470 -0.000 0.000 0.221 82 S C 1.971 176.538 174.600 -0.056 0.000 1.033 82 S CA 1.305 59.482 58.200 -0.038 0.000 1.010 82 S CB -0.172 63.026 63.200 -0.003 0.000 0.891 82 S HN 0.417 nan 8.310 nan 0.000 0.442 83 A N 1.243 124.035 122.820 -0.047 0.000 1.859 83 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 83 A C 2.135 179.661 177.584 -0.098 0.000 1.209 83 A CA 2.143 54.154 52.037 -0.045 0.000 0.639 83 A CB -1.302 17.703 19.000 0.009 0.000 0.835 83 A HN 0.739 nan 8.150 nan 0.000 0.450 84 Q N -0.856 118.820 119.800 -0.208 0.000 2.173 84 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 84 Q C 2.401 178.330 176.000 -0.119 0.000 0.989 84 Q CA 1.526 57.204 55.803 -0.208 0.000 0.872 84 Q CB -0.480 28.034 28.738 -0.373 0.000 0.909 84 Q HN 0.730 nan 8.270 nan 0.000 0.420 85 A N 1.425 124.181 122.820 -0.106 0.000 1.858 85 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 85 A C 1.830 179.389 177.584 -0.042 0.000 1.190 85 A CA 1.843 53.841 52.037 -0.064 0.000 0.617 85 A CB -0.908 18.061 19.000 -0.053 0.000 0.827 85 A HN 0.463 nan 8.150 nan 0.000 0.443 86 N N -0.213 118.463 118.700 -0.040 0.000 2.036 86 N HA -0.199 4.541 4.740 -0.000 0.000 0.195 86 N C 1.615 177.118 175.510 -0.012 0.000 1.037 86 N CA 1.961 54.997 53.050 -0.025 0.000 0.855 86 N CB -0.406 38.067 38.487 -0.024 0.000 1.033 86 N HN 0.328 nan 8.380 nan 0.000 0.423 87 L N 0.752 121.964 121.223 -0.017 0.000 1.971 87 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 87 L C 2.229 179.129 176.870 0.050 0.000 1.072 87 L CA 2.418 57.265 54.840 0.012 0.000 0.758 87 L CB -1.546 40.506 42.059 -0.012 0.000 0.889 87 L HN 0.289 nan 8.230 nan 0.000 0.433 88 A N -1.193 121.637 122.820 0.016 0.000 1.971 88 A HA -0.329 3.991 4.320 -0.000 0.000 0.222 88 A C 2.520 180.113 177.584 0.016 0.000 1.182 88 A CA 2.603 54.650 52.037 0.017 0.000 0.649 88 A CB -1.356 17.639 19.000 -0.009 0.000 0.818 88 A HN 0.691 nan 8.150 nan 0.000 0.458 89 S N -0.804 114.899 115.700 0.005 0.000 2.343 89 S HA -0.183 4.287 4.470 -0.000 0.000 0.212 89 S C 2.338 176.936 174.600 -0.004 0.000 1.033 89 S CA 2.832 61.028 58.200 -0.006 0.000 1.004 89 S CB -1.126 62.065 63.200 -0.014 0.000 0.977 89 S HN 0.888 nan 8.310 nan 0.000 0.427 90 T N 0.338 114.902 114.554 0.016 0.000 2.653 90 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 90 T C 2.019 176.755 174.700 0.060 0.000 1.035 90 T CA 2.059 64.178 62.100 0.031 0.000 1.154 90 T CB -1.204 67.709 68.868 0.075 0.000 0.862 90 T HN 0.651 nan 8.240 nan 0.000 0.441 91 Q N 0.906 120.804 119.800 0.163 0.000 2.029 91 Q HA -0.275 4.065 4.340 -0.000 0.000 0.209 91 Q C 2.531 178.461 176.000 -0.117 0.000 0.999 91 Q CA 2.191 58.015 55.803 0.036 0.000 0.857 91 Q CB -0.298 28.530 28.738 0.149 0.000 0.926 91 Q HN 0.642 nan 8.270 nan 0.000 0.415 92 E N 0.318 120.487 120.200 -0.052 0.000 2.033 92 E HA -0.308 4.042 4.350 -0.000 0.000 0.199 92 E C 1.979 178.529 176.600 -0.084 0.000 1.011 92 E CA 2.050 58.415 56.400 -0.059 0.000 0.815 92 E CB -0.342 29.338 29.700 -0.034 0.000 0.755 92 E HN 0.469 nan 8.360 nan 0.000 0.451 93 Q N 0.655 120.389 119.800 -0.109 0.000 2.118 93 Q HA -0.227 4.113 4.340 -0.000 0.000 0.211 93 Q C 1.912 177.765 176.000 -0.244 0.000 0.998 93 Q CA 2.948 58.626 55.803 -0.208 0.000 0.872 93 Q CB -0.725 27.867 28.738 -0.243 0.000 0.925 93 Q HN 0.314 nan 8.270 nan 0.000 0.414 94 A N 0.055 122.769 122.820 -0.177 0.000 1.835 94 A HA -0.260 4.060 4.320 -0.000 0.000 0.215 94 A C 2.052 179.657 177.584 0.034 0.000 1.199 94 A CA 1.754 53.732 52.037 -0.099 0.000 0.615 94 A CB -0.946 17.926 19.000 -0.214 0.000 0.838 94 A HN 0.612 nan 8.150 nan 0.000 0.444 95 Q N -0.999 118.759 119.800 -0.070 0.000 2.242 95 Q HA -0.288 4.052 4.340 -0.000 0.000 0.211 95 Q C 2.316 178.341 176.000 0.042 0.000 0.992 95 Q CA 2.120 57.909 55.803 -0.025 0.000 0.889 95 Q CB -0.247 28.448 28.738 -0.071 0.000 0.913 95 Q HN 0.671 nan 8.270 nan 0.000 0.422 96 R N -0.571 119.965 120.500 0.060 0.000 2.055 96 R HA -0.144 4.196 4.340 -0.000 0.000 0.228 96 R C 1.874 178.314 176.300 0.233 0.000 1.143 96 R CA 1.151 57.319 56.100 0.113 0.000 0.945 96 R CB -0.174 30.190 30.300 0.107 0.000 0.841 96 R HN 0.222 nan 8.270 nan 0.000 0.429 97 Y N 1.441 121.788 120.300 0.078 0.000 2.298 97 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 97 Y C 2.170 178.122 175.900 0.088 0.000 1.164 97 Y CA 1.202 59.384 58.100 0.136 0.000 1.229 97 Y CB -0.354 38.251 38.460 0.242 0.000 0.977 97 Y HN 0.119 nan 8.280 nan 0.000 0.538 98 K N 0.019 120.541 120.400 0.203 0.000 2.283 98 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 98 K C 1.455 177.935 176.600 -0.201 0.000 1.048 98 K CA 0.822 56.964 56.287 -0.242 0.000 0.948 98 K CB -0.165 32.289 32.500 -0.077 0.000 0.742 98 K HN 0.327 nan 8.250 nan 0.000 0.458 99 L N 0.409 121.595 121.223 -0.062 0.000 2.554 99 L HA 0.050 4.390 4.340 -0.000 0.000 0.225 99 L C 1.759 178.591 176.870 -0.062 0.000 1.104 99 L CA -0.012 54.790 54.840 -0.062 0.000 0.866 99 L CB 0.048 42.092 42.059 -0.025 0.000 1.047 99 L HN 0.135 nan 8.230 nan 0.000 0.468 100 L N -0.312 120.876 121.223 -0.059 0.000 2.202 100 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 100 L C 2.576 179.377 176.870 -0.114 0.000 1.083 100 L CA 0.679 55.468 54.840 -0.084 0.000 0.790 100 L CB -0.333 41.653 42.059 -0.121 0.000 0.942 100 L HN 0.188 nan 8.230 nan 0.000 0.452 101 V N -2.212 117.617 119.914 -0.143 0.000 2.427 101 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 101 V C 2.670 178.692 176.094 -0.120 0.000 1.051 101 V CA 1.338 63.558 62.300 -0.135 0.000 1.048 101 V CB -1.393 30.326 31.823 -0.174 0.000 0.666 101 V HN 0.298 nan 8.190 nan 0.000 0.456 102 A N 0.198 122.936 122.820 -0.136 0.000 2.084 102 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 102 A C 1.558 179.099 177.584 -0.071 0.000 1.161 102 A CA 2.072 54.047 52.037 -0.103 0.000 0.653 102 A CB -0.541 18.399 19.000 -0.099 0.000 0.802 102 A HN 0.657 nan 8.150 nan 0.000 0.457 103 D N -1.052 119.307 120.400 -0.068 0.000 2.623 103 D HA 0.171 4.811 4.640 -0.000 0.000 0.252 103 D C 0.082 176.351 176.300 -0.052 0.000 1.294 103 D CA -0.005 53.964 54.000 -0.052 0.000 0.824 103 D CB 0.417 41.191 40.800 -0.044 0.000 1.070 103 D HN 0.296 nan 8.370 nan 0.000 0.487 104 Q N -0.781 118.984 119.800 -0.058 0.000 2.264 104 Q HA -0.302 4.038 4.340 -0.000 0.000 0.207 104 Q C 1.441 177.404 176.000 -0.062 0.000 0.702 104 Q CA 1.208 56.979 55.803 -0.053 0.000 1.411 104 Q CB -2.088 26.627 28.738 -0.039 0.000 1.717 104 Q HN 0.458 nan 8.270 nan 0.000 0.683 105 A N 0.154 122.932 122.820 -0.070 0.000 2.131 105 A HA 0.145 4.465 4.320 -0.000 0.000 0.220 105 A C 1.113 178.628 177.584 -0.115 0.000 1.158 105 A CA 1.511 53.501 52.037 -0.078 0.000 0.665 105 A CB 0.275 19.231 19.000 -0.073 0.000 0.795 105 A HN 0.348 nan 8.150 nan 0.000 0.460 106 V N -0.374 119.459 119.914 -0.135 0.000 2.969 106 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 106 V C 0.053 176.080 176.094 -0.111 0.000 1.192 106 V CA -0.292 61.900 62.300 -0.180 0.000 0.962 106 V CB 2.120 33.717 31.823 -0.376 0.000 1.045 106 V HN 0.608 nan 8.190 nan 0.000 0.428 107 S N 4.912 120.566 115.700 -0.077 0.000 2.573 107 S HA 0.208 4.678 4.470 -0.000 0.000 0.277 107 S C 0.894 175.504 174.600 0.016 0.000 1.346 107 S CA 0.219 58.403 58.200 -0.025 0.000 1.034 107 S CB 0.722 63.916 63.200 -0.010 0.000 0.879 107 S HN 0.840 nan 8.310 nan 0.000 0.528 108 K N 0.416 120.839 120.400 0.039 0.000 2.209 108 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 108 K C 2.304 178.975 176.600 0.117 0.000 1.048 108 K CA 1.368 57.712 56.287 0.095 0.000 0.940 108 K CB -0.230 32.312 32.500 0.071 0.000 0.729 108 K HN 0.682 nan 8.250 nan 0.000 0.451 109 Q N 1.630 121.472 119.800 0.070 0.000 2.020 109 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 109 Q C 1.843 177.890 176.000 0.078 0.000 0.982 109 Q CA 1.799 57.638 55.803 0.061 0.000 0.838 109 Q CB -0.114 28.648 28.738 0.040 0.000 0.899 109 Q HN 0.299 nan 8.270 nan 0.000 0.423 110 Q N -1.246 118.604 119.800 0.084 0.000 2.030 110 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 110 Q C 1.957 178.106 176.000 0.247 0.000 0.986 110 Q CA 1.780 57.666 55.803 0.138 0.000 0.843 110 Q CB -0.489 28.271 28.738 0.037 0.000 0.904 110 Q HN 0.539 nan 8.270 nan 0.000 0.420 111 Y N 0.931 121.308 120.300 0.128 0.000 2.256 111 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 111 Y C 1.982 177.969 175.900 0.145 0.000 1.155 111 Y CA 1.069 59.288 58.100 0.198 0.000 1.203 111 Y CB -0.406 38.108 38.460 0.091 0.000 0.980 111 Y HN 0.109 nan 8.280 nan 0.000 0.530 112 A N 0.387 123.179 122.820 -0.046 0.000 1.832 112 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 112 A C 2.075 179.584 177.584 -0.125 0.000 1.200 112 A CA 1.812 53.774 52.037 -0.124 0.000 0.610 112 A CB -1.058 17.946 19.000 0.007 0.000 0.842 112 A HN 0.512 nan 8.150 nan 0.000 0.444 113 D N 0.301 120.684 120.400 -0.027 0.000 2.172 113 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 113 D C 2.148 178.422 176.300 -0.043 0.000 0.999 113 D CA 1.639 55.632 54.000 -0.013 0.000 0.856 113 D CB -0.422 40.398 40.800 0.033 0.000 0.934 113 D HN 0.452 nan 8.370 nan 0.000 0.453 114 A N 1.619 124.404 122.820 -0.058 0.000 1.824 114 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 114 A C 2.017 179.515 177.584 -0.143 0.000 1.209 114 A CA 1.568 53.534 52.037 -0.118 0.000 0.614 114 A CB -0.944 17.992 19.000 -0.107 0.000 0.852 114 A HN 0.187 nan 8.150 nan 0.000 0.447 115 N N 0.524 119.037 118.700 -0.311 0.000 2.334 115 N HA -0.172 4.568 4.740 -0.000 0.000 0.187 115 N C 1.731 177.226 175.510 -0.025 0.000 1.016 115 N CA 1.416 54.350 53.050 -0.194 0.000 0.879 115 N CB -0.248 37.982 38.487 -0.429 0.000 0.965 115 N HN 0.436 nan 8.380 nan 0.000 0.438 116 A N 0.841 123.620 122.820 -0.069 0.000 1.841 116 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 116 A C 2.452 180.028 177.584 -0.013 0.000 1.195 116 A CA 1.848 53.866 52.037 -0.031 0.000 0.611 116 A CB -1.113 17.866 19.000 -0.035 0.000 0.835 116 A HN 0.383 nan 8.150 nan 0.000 0.443 117 A N -1.449 121.365 122.820 -0.010 0.000 1.933 117 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 117 A C 2.141 179.733 177.584 0.013 0.000 1.175 117 A CA 1.826 53.859 52.037 -0.007 0.000 0.628 117 A CB -0.921 18.071 19.000 -0.013 0.000 0.814 117 A HN 0.838 nan 8.150 nan 0.000 0.444 118 Y N 0.633 120.889 120.300 -0.073 0.000 2.151 118 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 118 Y C 1.852 177.729 175.900 -0.038 0.000 1.166 118 Y CA 1.921 59.987 58.100 -0.057 0.000 1.163 118 Y CB -0.379 38.044 38.460 -0.062 0.000 0.974 118 Y HN 0.228 nan 8.280 nan 0.000 0.511 119 L N -0.129 120.965 121.223 -0.216 0.000 2.056 119 L HA -0.234 4.106 4.340 -0.000 0.000 0.207 119 L C 2.599 179.339 176.870 -0.218 0.000 1.078 119 L CA 1.559 56.224 54.840 -0.292 0.000 0.749 119 L CB -0.686 41.316 42.059 -0.095 0.000 0.901 119 L HN 0.271 nan 8.230 nan 0.000 0.433 120 Q N -0.414 119.311 119.800 -0.125 0.000 2.061 120 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 120 Q C 2.392 178.331 176.000 -0.102 0.000 0.984 120 Q CA 1.948 57.699 55.803 -0.087 0.000 0.846 120 Q CB -0.216 28.491 28.738 -0.051 0.000 0.902 120 Q HN 0.449 nan 8.270 nan 0.000 0.421 121 S N 1.103 116.729 115.700 -0.124 0.000 2.363 121 S HA -0.209 4.261 4.470 -0.000 0.000 0.218 121 S C 1.806 176.321 174.600 -0.142 0.000 1.035 121 S CA 1.395 59.529 58.200 -0.109 0.000 1.043 121 S CB -0.356 62.790 63.200 -0.090 0.000 0.986 121 S HN 0.295 nan 8.310 nan 0.000 0.423 122 K N 1.225 121.463 120.400 -0.270 0.000 2.144 122 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 122 K C 2.077 178.597 176.600 -0.132 0.000 1.047 122 K CA 1.368 57.507 56.287 -0.247 0.000 0.927 122 K CB -0.365 31.863 32.500 -0.454 0.000 0.716 122 K HN 0.341 nan 8.250 nan 0.000 0.454 123 A N 0.768 123.513 122.820 -0.125 0.000 1.841 123 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 123 A C 2.358 179.925 177.584 -0.028 0.000 1.195 123 A CA 1.896 53.894 52.037 -0.066 0.000 0.611 123 A CB -1.110 17.854 19.000 -0.061 0.000 0.835 123 A HN 0.468 nan 8.150 nan 0.000 0.443 124 A N -0.541 122.264 122.820 -0.025 0.000 1.903 124 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 124 A C 2.259 179.868 177.584 0.042 0.000 1.191 124 A CA 2.199 54.241 52.037 0.008 0.000 0.638 124 A CB -1.201 17.799 19.000 0.000 0.000 0.823 124 A HN 0.482 nan 8.150 nan 0.000 0.451 125 V N 0.027 119.962 119.914 0.034 0.000 2.287 125 V HA -0.265 3.854 4.120 -0.000 0.000 0.248 125 V C 2.641 178.821 176.094 0.143 0.000 1.053 125 V CA 2.514 64.873 62.300 0.100 0.000 1.027 125 V CB -0.769 31.086 31.823 0.054 0.000 0.646 125 V HN 0.746 nan 8.190 nan 0.000 0.447 126 E N 0.331 120.572 120.200 0.068 0.000 2.110 126 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 126 E C 2.118 178.739 176.600 0.036 0.000 0.988 126 E CA 1.705 58.133 56.400 0.047 0.000 0.804 126 E CB -0.332 29.376 29.700 0.013 0.000 0.745 126 E HN 0.602 nan 8.360 nan 0.000 0.458 127 Q N -0.224 119.602 119.800 0.043 0.000 2.123 127 Q HA 0.081 4.421 4.340 -0.000 0.000 0.199 127 Q C 1.914 177.947 176.000 0.054 0.000 0.966 127 Q CA 1.778 57.606 55.803 0.042 0.000 0.845 127 Q CB -0.535 28.227 28.738 0.041 0.000 0.907 127 Q HN 0.305 nan 8.270 nan 0.000 0.439 128 A N 0.659 123.538 122.820 0.099 0.000 1.877 128 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 128 A C 2.159 179.740 177.584 -0.004 0.000 1.186 128 A CA 1.590 53.712 52.037 0.141 0.000 0.620 128 A CB -0.706 18.475 19.000 0.301 0.000 0.822 128 A HN 0.425 nan 8.150 nan 0.000 0.443 129 R N -0.164 120.294 120.500 -0.069 0.000 2.096 129 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 129 R C 1.991 178.133 176.300 -0.263 0.000 1.139 129 R CA 2.141 58.017 56.100 -0.373 0.000 0.952 129 R CB -0.497 29.688 30.300 -0.192 0.000 0.854 129 R HN 0.578 nan 8.270 nan 0.000 0.436 130 I N 1.151 121.641 120.570 -0.133 0.000 2.179 130 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 130 I C 1.958 178.041 176.117 -0.057 0.000 1.088 130 I CA 1.250 62.480 61.300 -0.117 0.000 1.357 130 I CB -0.530 37.471 38.000 0.002 0.000 1.051 130 I HN 0.273 nan 8.210 nan 0.000 0.409 131 N N 0.840 119.521 118.700 -0.033 0.000 2.120 131 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 131 N C 1.847 177.161 175.510 -0.326 0.000 1.024 131 N CA 1.153 54.122 53.050 -0.136 0.000 0.852 131 N CB -0.498 37.871 38.487 -0.197 0.000 1.003 131 N HN 0.193 nan 8.380 nan 0.000 0.424 132 L N 2.081 123.147 121.223 -0.260 0.000 1.989 132 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 132 L C 2.357 179.104 176.870 -0.205 0.000 1.071 132 L CA 1.615 56.321 54.840 -0.225 0.000 0.749 132 L CB -0.854 41.066 42.059 -0.231 0.000 0.890 132 L HN 0.081 nan 8.230 nan 0.000 0.431 133 R N -1.835 118.517 120.500 -0.245 0.000 2.117 133 R HA -0.243 4.097 4.340 -0.000 0.000 0.243 133 R C 2.105 178.274 176.300 -0.218 0.000 1.143 133 R CA 1.891 57.836 56.100 -0.260 0.000 0.968 133 R CB -0.410 29.668 30.300 -0.370 0.000 0.863 133 R HN 0.434 nan 8.270 nan 0.000 0.444 134 Y N 0.088 120.280 120.300 -0.179 0.000 2.616 134 Y HA -0.079 4.471 4.550 -0.000 0.000 0.296 134 Y C 2.322 178.139 175.900 -0.138 0.000 1.154 134 Y CA 1.391 59.400 58.100 -0.151 0.000 1.325 134 Y CB -0.131 38.227 38.460 -0.172 0.000 1.007 134 Y HN 0.233 nan 8.280 nan 0.000 0.542 135 T N -2.517 112.023 114.554 -0.023 0.000 3.113 135 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 135 T C 0.669 175.403 174.700 0.055 0.000 1.143 135 T CA 0.457 62.562 62.100 0.009 0.000 1.090 135 T CB -0.168 68.719 68.868 0.032 0.000 0.922 135 T HN 0.058 nan 8.240 nan 0.000 0.521 136 K N 2.422 122.847 120.400 0.042 0.000 2.356 136 K HA 0.415 4.735 4.320 -0.000 0.000 0.243 136 K C -0.739 175.911 176.600 0.084 0.000 1.072 136 K CA -0.466 55.857 56.287 0.059 0.000 1.014 136 K CB 1.589 34.102 32.500 0.021 0.000 1.523 136 K HN 0.132 nan 8.250 nan 0.000 0.455 137 V N 4.889 124.884 119.914 0.134 0.000 2.557 137 V HA -0.008 4.112 4.120 -0.000 0.000 0.301 137 V C 0.535 176.701 176.094 0.120 0.000 1.026 137 V CA 0.355 62.745 62.300 0.150 0.000 1.137 137 V CB -0.183 31.779 31.823 0.231 0.000 0.917 137 V HN 0.496 nan 8.190 nan 0.000 0.484 138 L N 3.561 124.829 121.223 0.076 0.000 2.303 138 L HA 0.560 4.900 4.340 -0.000 0.000 0.266 138 L C 0.345 177.224 176.870 0.014 0.000 1.011 138 L CA -0.543 54.317 54.840 0.033 0.000 0.818 138 L CB 1.863 43.928 42.059 0.011 0.000 1.326 138 L HN 0.563 nan 8.230 nan 0.000 0.435 139 S N 1.451 117.138 115.700 -0.023 0.000 2.528 139 S HA 0.255 4.725 4.470 -0.000 0.000 0.277 139 S C -1.420 173.165 174.600 -0.024 0.000 1.297 139 S CA -1.188 56.984 58.200 -0.046 0.000 1.052 139 S CB 0.846 63.998 63.200 -0.080 0.000 0.917 139 S HN 0.489 nan 8.310 nan 0.000 0.492 140 P HA 0.141 nan 4.420 nan 0.000 0.224 140 P C 0.380 177.674 177.300 -0.009 0.000 1.157 140 P CA 0.572 63.667 63.100 -0.007 0.000 0.799 140 P CB -0.148 31.551 31.700 -0.001 0.000 0.809 141 I N -4.341 116.219 120.570 -0.016 0.000 2.969 141 I HA 0.503 4.673 4.170 -0.000 0.000 0.307 141 I C -0.982 175.124 176.117 -0.019 0.000 1.149 141 I CA -1.247 60.047 61.300 -0.009 0.000 1.008 141 I CB 2.469 40.471 38.000 0.003 0.000 1.232 141 I HN -0.389 nan 8.210 nan 0.000 0.435 142 S N 2.220 117.913 115.700 -0.011 0.000 2.565 142 S HA 0.821 5.291 4.470 -0.000 0.000 0.276 142 S C 0.226 174.815 174.600 -0.017 0.000 1.326 142 S CA 0.274 58.462 58.200 -0.019 0.000 1.045 142 S CB 1.069 64.260 63.200 -0.015 0.000 0.918 142 S HN 1.191 nan 8.310 nan 0.000 0.505 143 G N 1.365 110.147 108.800 -0.029 0.000 2.323 143 G HA2 0.325 4.285 3.960 -0.000 0.000 0.291 143 G HA3 0.325 4.285 3.960 -0.000 0.000 0.291 143 G C -1.659 173.222 174.900 -0.033 0.000 1.278 143 G CA -1.103 43.982 45.100 -0.025 0.000 0.860 143 G HN 0.647 nan 8.290 nan 0.000 0.504 144 R N 0.261 120.746 120.500 -0.026 0.000 2.215 144 R HA 0.607 4.947 4.340 -0.000 0.000 0.336 144 R C -0.419 175.866 176.300 -0.024 0.000 0.996 144 R CA -0.621 55.468 56.100 -0.019 0.000 0.847 144 R CB 0.549 30.844 30.300 -0.008 0.000 1.127 144 R HN 0.562 nan 8.270 nan 0.000 0.465 145 I N 3.964 124.508 120.570 -0.042 0.000 2.472 145 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 145 I C 0.318 176.462 176.117 0.045 0.000 1.016 145 I CA 0.124 61.383 61.300 -0.069 0.000 1.348 145 I CB 1.353 39.190 38.000 -0.271 0.000 1.417 145 I HN 0.807 nan 8.210 nan 0.000 0.521 146 G N 5.954 114.801 108.800 0.079 0.000 3.099 146 G HA2 0.408 4.368 3.960 -0.000 0.000 0.151 146 G HA3 0.408 4.368 3.960 -0.000 0.000 0.151 146 G C -0.634 174.387 174.900 0.202 0.000 1.265 146 G CA -0.919 44.253 45.100 0.120 0.000 0.981 146 G HN 0.589 nan 8.290 nan 0.000 0.601 147 R N 0.369 120.952 120.500 0.138 0.000 2.538 147 R HA 0.267 4.607 4.340 -0.000 0.000 0.282 147 R C 0.310 176.736 176.300 0.211 0.000 1.009 147 R CA 0.148 56.329 56.100 0.135 0.000 1.063 147 R CB 0.633 30.982 30.300 0.082 0.000 0.945 147 R HN 0.328 nan 8.270 nan 0.000 0.414 148 S N 1.688 117.526 115.700 0.230 0.000 2.528 148 S HA 0.259 4.729 4.470 -0.000 0.000 0.277 148 S C 0.951 175.674 174.600 0.206 0.000 1.297 148 S CA -0.260 58.149 58.200 0.347 0.000 1.052 148 S CB 1.237 64.608 63.200 0.284 0.000 0.917 148 S HN 0.695 nan 8.310 nan 0.000 0.492 149 A N 4.231 127.167 122.820 0.193 0.000 2.238 149 A HA 0.363 4.683 4.320 -0.000 0.000 0.210 149 A C 0.700 178.329 177.584 0.076 0.000 1.179 149 A CA 0.167 52.267 52.037 0.105 0.000 0.827 149 A CB -0.062 18.984 19.000 0.077 0.000 0.856 149 A HN 1.035 nan 8.150 nan 0.000 0.488 150 V N 0.821 120.792 119.914 0.095 0.000 2.581 150 V HA 0.651 4.771 4.120 -0.000 0.000 0.303 150 V C 0.232 176.377 176.094 0.085 0.000 1.041 150 V CA 0.160 62.485 62.300 0.042 0.000 0.907 150 V CB 1.539 33.332 31.823 -0.050 0.000 0.994 150 V HN 0.493 nan 8.190 nan 0.000 0.442 151 T N 3.195 117.780 114.554 0.053 0.000 2.852 151 T HA 0.522 4.872 4.350 -0.000 0.000 0.281 151 T C 0.150 174.889 174.700 0.064 0.000 0.993 151 T CA -0.584 61.549 62.100 0.055 0.000 0.933 151 T CB 0.819 69.704 68.868 0.029 0.000 1.187 151 T HN 0.836 nan 8.240 nan 0.000 0.559 152 E N -0.384 119.847 120.200 0.052 0.000 2.392 152 E HA 0.400 4.750 4.350 -0.000 0.000 0.256 152 E C 1.274 177.896 176.600 0.038 0.000 1.145 152 E CA 0.056 56.490 56.400 0.057 0.000 0.929 152 E CB 0.089 29.810 29.700 0.036 0.000 0.998 152 E HN 1.080 nan 8.360 nan 0.000 0.442 153 G N 0.498 109.321 108.800 0.039 0.000 2.200 153 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.268 153 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.268 153 G C 0.433 175.344 174.900 0.018 0.000 0.986 153 G CA 0.555 45.670 45.100 0.026 0.000 0.677 153 G HN 0.753 nan 8.290 nan 0.000 0.532 154 A N -0.803 122.027 122.820 0.017 0.000 2.332 154 A HA 0.715 5.035 4.320 -0.000 0.000 0.258 154 A C 0.285 177.867 177.584 -0.003 0.000 1.087 154 A CA 0.088 52.128 52.037 0.004 0.000 0.802 154 A CB 0.781 19.781 19.000 0.001 0.000 1.042 154 A HN 1.431 nan 8.150 nan 0.000 0.489 155 L N 2.343 123.561 121.223 -0.008 0.000 2.276 155 L HA 0.576 4.916 4.340 -0.000 0.000 0.286 155 L C -0.222 176.636 176.870 -0.021 0.000 1.061 155 L CA -0.119 54.715 54.840 -0.009 0.000 0.807 155 L CB 1.177 43.232 42.059 -0.007 0.000 1.177 155 L HN 0.633 nan 8.230 nan 0.000 0.429 156 V N 1.538 121.439 119.914 -0.023 0.000 2.555 156 V HA 0.752 4.872 4.120 -0.000 0.000 0.302 156 V C -0.063 176.016 176.094 -0.024 0.000 1.038 156 V CA -0.339 61.937 62.300 -0.039 0.000 0.887 156 V CB 1.401 33.182 31.823 -0.070 0.000 0.991 156 V HN 0.792 nan 8.190 nan 0.000 0.434 157 T N 3.594 118.128 114.554 -0.032 0.000 2.829 157 T HA 0.373 4.723 4.350 -0.000 0.000 0.280 157 T C -0.103 174.571 174.700 -0.044 0.000 0.999 157 T CA -0.309 61.775 62.100 -0.027 0.000 0.983 157 T CB 1.245 70.100 68.868 -0.022 0.000 0.968 157 T HN 0.914 nan 8.240 nan 0.000 0.446 158 N N 1.554 120.224 118.700 -0.050 0.000 2.411 158 N HA 0.216 4.956 4.740 -0.000 0.000 0.261 158 N C 1.328 176.798 175.510 -0.068 0.000 1.248 158 N CA 1.693 54.694 53.050 -0.082 0.000 0.885 158 N CB 0.123 38.550 38.487 -0.101 0.000 1.062 158 N HN 1.007 nan 8.380 nan 0.000 0.471 159 G N 2.253 111.010 108.800 -0.073 0.000 2.195 159 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 159 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 159 G C 0.003 174.878 174.900 -0.043 0.000 0.984 159 G CA 0.458 45.525 45.100 -0.055 0.000 0.633 159 G HN 0.915 nan 8.290 nan 0.000 0.525 160 Q N 0.123 119.897 119.800 -0.043 0.000 2.386 160 Q HA 0.616 4.956 4.340 -0.000 0.000 0.282 160 Q C 1.665 177.646 176.000 -0.031 0.000 1.050 160 Q CA 0.687 56.469 55.803 -0.035 0.000 0.918 160 Q CB 0.793 29.508 28.738 -0.037 0.000 1.266 160 Q HN 0.981 nan 8.270 nan 0.000 0.423 161 A N 3.888 126.694 122.820 -0.023 0.000 1.841 161 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 161 A C 0.469 178.042 177.584 -0.018 0.000 1.199 161 A CA 1.567 53.593 52.037 -0.019 0.000 0.621 161 A CB -0.868 18.123 19.000 -0.014 0.000 0.835 161 A HN 0.915 nan 8.150 nan 0.000 0.445 162 N N -0.174 118.515 118.700 -0.017 0.000 2.530 162 N HA 0.455 5.195 4.740 -0.000 0.000 0.273 162 N C -0.295 175.204 175.510 -0.019 0.000 1.173 162 N CA -0.031 53.011 53.050 -0.013 0.000 0.967 162 N CB 0.806 39.288 38.487 -0.008 0.000 1.109 162 N HN 0.519 nan 8.380 nan 0.000 0.453 163 A N 2.096 124.910 122.820 -0.010 0.000 2.322 163 A HA 0.214 4.534 4.320 -0.000 0.000 0.269 163 A C 1.130 178.714 177.584 -0.001 0.000 1.094 163 A CA -0.404 51.628 52.037 -0.009 0.000 0.807 163 A CB 0.404 19.406 19.000 0.003 0.000 1.047 163 A HN 0.780 nan 8.150 nan 0.000 0.487 164 M N 0.855 120.446 119.600 -0.015 0.000 2.156 164 M HA 0.125 4.605 4.480 -0.000 0.000 0.264 164 M C 0.915 177.304 176.300 0.147 0.000 1.067 164 M CA 1.893 57.189 55.300 -0.006 0.000 1.131 164 M CB -0.267 32.206 32.600 -0.211 0.000 1.368 164 M HN 0.846 nan 8.290 nan 0.000 0.416 165 A N -0.767 122.138 122.820 0.141 0.000 2.557 165 A HA 0.691 5.011 4.320 -0.000 0.000 0.292 165 A C -1.066 176.547 177.584 0.049 0.000 1.139 165 A CA -0.674 51.449 52.037 0.143 0.000 0.665 165 A CB 1.244 20.366 19.000 0.202 0.000 1.285 165 A HN 0.096 nan 8.150 nan 0.000 0.433 166 T N 0.699 115.264 114.554 0.018 0.000 2.937 166 T HA 0.548 4.898 4.350 -0.000 0.000 0.297 166 T C -0.783 173.896 174.700 -0.035 0.000 0.991 166 T CA -0.319 61.778 62.100 -0.006 0.000 0.990 166 T CB 1.213 70.088 68.868 0.011 0.000 0.991 166 T HN 0.737 nan 8.240 nan 0.000 0.440 167 V N 3.663 123.547 119.914 -0.049 0.000 2.644 167 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 167 V C -0.067 176.014 176.094 -0.023 0.000 1.053 167 V CA -0.642 61.624 62.300 -0.057 0.000 0.987 167 V CB 1.574 33.355 31.823 -0.071 0.000 1.006 167 V HN 0.826 nan 8.190 nan 0.000 0.472 168 Q N 1.917 121.708 119.800 -0.016 0.000 2.309 168 Q HA 0.384 4.724 4.340 -0.000 0.000 0.273 168 Q C -1.214 174.789 176.000 0.005 0.000 1.040 168 Q CA -0.555 55.250 55.803 0.002 0.000 0.834 168 Q CB 2.962 31.703 28.738 0.005 0.000 1.345 168 Q HN 0.757 nan 8.270 nan 0.000 0.414 169 Q N 2.848 122.664 119.800 0.027 0.000 2.296 169 Q HA 0.322 4.662 4.340 -0.000 0.000 0.257 169 Q C -0.402 175.602 176.000 0.006 0.000 0.942 169 Q CA 0.022 55.837 55.803 0.020 0.000 0.939 169 Q CB 0.642 29.425 28.738 0.077 0.000 1.198 169 Q HN 0.693 nan 8.270 nan 0.000 0.429 170 L N 3.131 124.332 121.223 -0.036 0.000 2.959 170 L HA 0.373 4.713 4.340 -0.000 0.000 0.259 170 L C -0.548 176.266 176.870 -0.093 0.000 1.185 170 L CA -0.029 54.782 54.840 -0.047 0.000 0.998 170 L CB 0.699 42.739 42.059 -0.031 0.000 1.337 170 L HN 0.581 nan 8.230 nan 0.000 0.555 171 D N 0.474 120.782 120.400 -0.153 0.000 2.479 171 D HA 0.335 4.975 4.640 -0.000 0.000 0.246 171 D C -2.513 173.552 176.300 -0.392 0.000 1.336 171 D CA -1.292 52.586 54.000 -0.203 0.000 0.967 171 D CB 2.234 42.961 40.800 -0.121 0.000 1.275 171 D HN -0.183 nan 8.370 nan 0.000 0.577 172 P HA 0.374 nan 4.420 nan 0.000 0.277 172 P C -0.663 176.417 177.300 -0.366 0.000 1.276 172 P CA -0.616 62.200 63.100 -0.473 0.000 0.788 172 P CB 0.784 32.129 31.700 -0.591 0.000 1.114 173 I N -0.820 119.661 120.570 -0.148 0.000 2.689 173 I HA 0.395 4.565 4.170 -0.000 0.000 0.299 173 I C -1.060 175.091 176.117 0.057 0.000 1.059 173 I CA -1.065 60.203 61.300 -0.055 0.000 1.055 173 I CB 1.204 39.183 38.000 -0.035 0.000 1.243 173 I HN 0.120 nan 8.210 nan 0.000 0.425 174 Y N 4.912 125.324 120.300 0.187 0.000 2.326 174 Y HA 0.549 5.099 4.550 -0.000 0.000 0.324 174 Y C -0.072 175.895 175.900 0.111 0.000 1.291 174 Y CA -0.849 57.337 58.100 0.144 0.000 1.348 174 Y CB 1.575 40.083 38.460 0.080 0.000 1.294 174 Y HN 0.210 nan 8.280 nan 0.000 0.525 175 V N 2.479 122.589 119.914 0.328 0.000 2.498 175 V HA 0.177 4.297 4.120 -0.000 0.000 0.283 175 V C -1.279 174.886 176.094 0.119 0.000 1.015 175 V CA -1.198 61.228 62.300 0.211 0.000 0.867 175 V CB 1.230 33.235 31.823 0.303 0.000 1.025 175 V HN 0.599 nan 8.190 nan 0.000 0.441 176 D N 3.443 123.887 120.400 0.073 0.000 2.358 176 D HA 0.363 5.003 4.640 -0.000 0.000 0.258 176 D C -0.149 176.171 176.300 0.032 0.000 1.223 176 D CA 0.425 54.435 54.000 0.016 0.000 0.886 176 D CB 1.597 42.401 40.800 0.007 0.000 1.120 176 D HN 0.281 nan 8.370 nan 0.000 0.482 177 V N 2.902 122.820 119.914 0.008 0.000 2.459 177 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 177 V C 0.394 176.492 176.094 0.006 0.000 1.029 177 V CA -0.619 61.692 62.300 0.017 0.000 0.874 177 V CB 2.087 33.913 31.823 0.006 0.000 0.985 177 V HN 0.456 nan 8.190 nan 0.000 0.438 178 T N 5.309 119.873 114.554 0.016 0.000 2.770 178 T HA 0.520 4.870 4.350 -0.000 0.000 0.283 178 T C -0.618 174.090 174.700 0.012 0.000 0.988 178 T CA -0.482 61.626 62.100 0.013 0.000 0.957 178 T CB 1.014 69.892 68.868 0.018 0.000 0.930 178 T HN 0.591 nan 8.240 nan 0.000 0.443 179 Q N 2.652 122.461 119.800 0.016 0.000 2.397 179 Q HA 0.391 4.731 4.340 -0.000 0.000 0.275 179 Q C -2.784 173.226 176.000 0.017 0.000 1.090 179 Q CA -2.347 53.467 55.803 0.019 0.000 0.809 179 Q CB 2.503 31.262 28.738 0.036 0.000 1.362 179 Q HN 0.306 nan 8.270 nan 0.000 0.431 180 P HA 0.095 nan 4.420 nan 0.000 0.271 180 P C 0.470 177.777 177.300 0.012 0.000 1.220 180 P CA 0.361 63.466 63.100 0.010 0.000 0.768 180 P CB 0.799 32.503 31.700 0.006 0.000 0.848 181 S N 2.345 118.051 115.700 0.010 0.000 2.444 181 S HA -0.311 4.159 4.470 -0.000 0.000 0.274 181 S C 2.011 176.615 174.600 0.007 0.000 1.130 181 S CA 2.718 60.924 58.200 0.009 0.000 1.243 181 S CB -1.546 61.656 63.200 0.004 0.000 1.166 181 S HN 0.791 nan 8.310 nan 0.000 0.439 182 T N 1.037 115.592 114.554 0.003 0.000 2.635 182 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 182 T C 1.867 176.567 174.700 0.001 0.000 1.040 182 T CA 2.068 64.167 62.100 -0.001 0.000 1.156 182 T CB -1.010 67.856 68.868 -0.002 0.000 0.863 182 T HN 0.484 nan 8.240 nan 0.000 0.430 183 A N 2.125 124.950 122.820 0.008 0.000 1.884 183 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 183 A C 2.445 180.044 177.584 0.026 0.000 1.197 183 A CA 2.216 54.263 52.037 0.016 0.000 0.637 183 A CB -1.245 17.768 19.000 0.022 0.000 0.827 183 A HN 0.586 nan 8.150 nan 0.000 0.450 184 L N -0.992 120.254 121.223 0.038 0.000 2.012 184 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 184 L C 2.218 179.087 176.870 -0.000 0.000 1.073 184 L CA 2.147 57.025 54.840 0.064 0.000 0.748 184 L CB -0.800 41.304 42.059 0.074 0.000 0.891 184 L HN 0.326 nan 8.230 nan 0.000 0.431 185 L N 0.026 121.240 121.223 -0.015 0.000 2.042 185 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 185 L C 2.804 179.631 176.870 -0.071 0.000 1.076 185 L CA 2.181 56.995 54.840 -0.044 0.000 0.749 185 L CB -0.950 41.092 42.059 -0.028 0.000 0.893 185 L HN 0.460 nan 8.230 nan 0.000 0.432 186 R N -0.922 119.549 120.500 -0.048 0.000 2.103 186 R HA -0.214 4.126 4.340 -0.000 0.000 0.234 186 R C 2.289 178.533 176.300 -0.093 0.000 1.132 186 R CA 2.211 58.279 56.100 -0.052 0.000 0.925 186 R CB -0.519 29.767 30.300 -0.024 0.000 0.842 186 R HN 0.334 nan 8.270 nan 0.000 0.430 187 L N 0.895 122.062 121.223 -0.094 0.000 2.079 187 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 187 L C 2.680 179.275 176.870 -0.459 0.000 1.081 187 L CA 1.761 56.497 54.840 -0.173 0.000 0.752 187 L CB -0.440 41.618 42.059 -0.000 0.000 0.896 187 L HN 0.199 nan 8.230 nan 0.000 0.433 188 R N -0.755 119.457 120.500 -0.479 0.000 2.120 188 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 188 R C 2.396 178.505 176.300 -0.318 0.000 1.123 188 R CA 1.151 56.925 56.100 -0.542 0.000 0.975 188 R CB -0.260 29.849 30.300 -0.317 0.000 0.866 188 R HN 0.405 nan 8.270 nan 0.000 0.446 189 R N 0.834 121.212 120.500 -0.204 0.000 2.075 189 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 189 R C 2.144 178.370 176.300 -0.124 0.000 1.140 189 R CA 1.653 57.675 56.100 -0.129 0.000 0.928 189 R CB -0.390 29.858 30.300 -0.087 0.000 0.834 189 R HN 0.343 nan 8.270 nan 0.000 0.429 190 E N 0.955 121.083 120.200 -0.120 0.000 2.187 190 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 190 E C 1.988 178.534 176.600 -0.091 0.000 1.004 190 E CA 1.179 57.529 56.400 -0.085 0.000 0.813 190 E CB -0.266 29.396 29.700 -0.064 0.000 0.736 190 E HN 0.147 nan 8.360 nan 0.000 0.468 191 L N 1.269 122.394 121.223 -0.163 0.000 1.988 191 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 191 L C 2.333 179.156 176.870 -0.078 0.000 1.071 191 L CA 2.269 57.034 54.840 -0.125 0.000 0.744 191 L CB -1.062 40.853 42.059 -0.241 0.000 0.893 191 L HN 0.033 nan 8.230 nan 0.000 0.433 192 A N -0.833 121.929 122.820 -0.097 0.000 1.908 192 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 192 A C 2.495 180.054 177.584 -0.042 0.000 1.181 192 A CA 2.333 54.334 52.037 -0.060 0.000 0.627 192 A CB -1.309 17.652 19.000 -0.065 0.000 0.818 192 A HN 0.701 nan 8.150 nan 0.000 0.445 193 S N -1.327 114.345 115.700 -0.048 0.000 2.426 193 S HA 0.153 4.623 4.470 -0.000 0.000 0.220 193 S C 1.562 176.150 174.600 -0.021 0.000 1.040 193 S CA 2.824 61.004 58.200 -0.032 0.000 1.094 193 S CB -0.537 62.643 63.200 -0.034 0.000 1.072 193 S HN 1.771 nan 8.310 nan 0.000 0.415 194 G N -0.177 108.612 108.800 -0.018 0.000 3.658 194 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.220 194 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.220 194 G C 0.723 175.623 174.900 -0.000 0.000 0.917 194 G CA 0.681 45.777 45.100 -0.006 0.000 0.865 194 G HN 0.606 nan 8.290 nan 0.000 0.652 195 Q N -0.210 119.586 119.800 -0.006 0.000 2.508 195 Q HA 0.178 4.518 4.340 -0.000 0.000 0.214 195 Q C 0.131 176.139 176.000 0.013 0.000 0.979 195 Q CA 0.780 56.584 55.803 0.001 0.000 0.911 195 Q CB -0.091 28.643 28.738 -0.005 0.000 0.969 195 Q HN 0.359 nan 8.270 nan 0.000 0.504 196 L N 0.759 121.993 121.223 0.017 0.000 2.362 196 L HA 0.307 4.647 4.340 -0.000 0.000 0.271 196 L C -0.567 176.333 176.870 0.050 0.000 1.002 196 L CA -0.490 54.375 54.840 0.043 0.000 0.818 196 L CB 2.037 44.132 42.059 0.060 0.000 1.298 196 L HN -0.007 nan 8.230 nan 0.000 0.420 197 E N 3.452 123.687 120.200 0.058 0.000 2.059 197 E HA 0.014 4.364 4.350 -0.000 0.000 0.262 197 E C -0.231 176.405 176.600 0.060 0.000 1.230 197 E CA -0.255 56.176 56.400 0.051 0.000 0.951 197 E CB 0.181 29.910 29.700 0.048 0.000 1.038 197 E HN 0.363 nan 8.360 nan 0.000 0.425 198 R N 2.432 122.964 120.500 0.052 0.000 2.473 198 R HA 0.041 4.381 4.340 -0.000 0.000 0.315 198 R C 0.466 176.795 176.300 0.048 0.000 0.972 198 R CA 0.285 56.420 56.100 0.058 0.000 1.047 198 R CB 0.474 30.799 30.300 0.042 0.000 0.932 198 R HN 0.321 nan 8.270 nan 0.000 0.411 199 A N 3.553 126.404 122.820 0.052 0.000 1.924 199 A HA 0.281 4.601 4.320 -0.000 0.000 0.211 199 A C 0.947 178.546 177.584 0.025 0.000 1.198 199 A CA 0.998 53.051 52.037 0.026 0.000 0.657 199 A CB 0.221 19.222 19.000 0.002 0.000 0.852 199 A HN 0.851 nan 8.150 nan 0.000 0.454 200 G N -1.627 107.197 108.800 0.040 0.000 2.687 200 G HA2 0.422 4.382 3.960 -0.000 0.000 0.291 200 G HA3 0.422 4.382 3.960 -0.000 0.000 0.291 200 G C -0.774 174.158 174.900 0.052 0.000 1.420 200 G CA 0.146 45.268 45.100 0.037 0.000 0.796 200 G HN -0.038 nan 8.290 nan 0.000 0.485 201 D N -0.457 119.968 120.400 0.042 0.000 2.292 201 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 201 D C 1.208 177.544 176.300 0.060 0.000 0.994 201 D CA 1.703 55.728 54.000 0.042 0.000 0.897 201 D CB 0.308 41.127 40.800 0.032 0.000 0.907 201 D HN 0.278 nan 8.370 nan 0.000 0.467 202 N N -1.418 117.337 118.700 0.091 0.000 2.110 202 N HA 0.306 5.046 4.740 -0.000 0.000 0.230 202 N C -1.477 174.208 175.510 0.293 0.000 1.353 202 N CA 0.121 53.264 53.050 0.154 0.000 0.807 202 N CB 0.921 39.479 38.487 0.118 0.000 1.244 202 N HN 0.117 nan 8.380 nan 0.000 0.504 203 A N -0.198 122.740 122.820 0.196 0.000 2.454 203 A HA 0.914 5.234 4.320 -0.000 0.000 0.302 203 A C -0.967 176.707 177.584 0.150 0.000 1.079 203 A CA -0.448 51.664 52.037 0.125 0.000 0.731 203 A CB 1.361 20.331 19.000 -0.051 0.000 1.299 203 A HN 0.158 nan 8.150 nan 0.000 0.413 204 A N 1.522 124.421 122.820 0.131 0.000 2.340 204 A HA 0.682 5.002 4.320 -0.000 0.000 0.331 204 A C -0.100 177.492 177.584 0.013 0.000 1.140 204 A CA -0.743 51.372 52.037 0.129 0.000 0.801 204 A CB 0.589 19.741 19.000 0.253 0.000 1.234 204 A HN 0.681 nan 8.150 nan 0.000 0.469 205 K N 0.526 120.941 120.400 0.025 0.000 2.469 205 K HA 0.364 4.684 4.320 -0.000 0.000 0.274 205 K C -0.498 176.109 176.600 0.012 0.000 0.983 205 K CA 0.324 56.614 56.287 0.004 0.000 0.974 205 K CB 0.676 33.194 32.500 0.030 0.000 0.913 205 K HN 0.444 nan 8.250 nan 0.000 0.493 206 V N 0.507 120.421 119.914 0.001 0.000 3.087 206 V HA 0.282 4.402 4.120 -0.000 0.000 0.306 206 V C -0.393 175.842 176.094 0.236 0.000 1.187 206 V CA -1.001 61.343 62.300 0.073 0.000 0.999 206 V CB 2.306 34.137 31.823 0.013 0.000 1.049 206 V HN 0.954 nan 8.190 nan 0.000 0.431 207 S N 2.314 118.191 115.700 0.294 0.000 2.648 207 S HA 0.920 5.390 4.470 -0.000 0.000 0.305 207 S C -1.178 173.617 174.600 0.324 0.000 1.094 207 S CA -0.711 57.695 58.200 0.343 0.000 0.983 207 S CB 2.109 65.424 63.200 0.191 0.000 1.101 207 S HN 0.778 nan 8.310 nan 0.000 0.514 208 L N 1.127 122.421 121.223 0.118 0.000 2.365 208 L HA 0.672 5.012 4.340 -0.000 0.000 0.273 208 L C -0.698 176.158 176.870 -0.023 0.000 1.000 208 L CA -0.474 54.301 54.840 -0.109 0.000 0.819 208 L CB 1.790 43.377 42.059 -0.787 0.000 1.284 208 L HN 0.961 nan 8.230 nan 0.000 0.418 209 K N 5.808 126.206 120.400 -0.003 0.000 2.483 209 K HA 0.524 4.844 4.320 -0.000 0.000 0.256 209 K C -1.088 175.484 176.600 -0.047 0.000 0.961 209 K CA -0.595 55.692 56.287 0.001 0.000 0.873 209 K CB 0.819 33.339 32.500 0.032 0.000 1.107 209 K HN 0.719 nan 8.250 nan 0.000 0.432 210 L N 2.605 123.802 121.223 -0.043 0.000 2.474 210 L HA 0.075 4.415 4.340 -0.000 0.000 0.259 210 L C 1.749 178.579 176.870 -0.066 0.000 1.232 210 L CA -0.009 54.799 54.840 -0.053 0.000 0.821 210 L CB 0.357 42.401 42.059 -0.024 0.000 1.108 210 L HN 0.824 nan 8.230 nan 0.000 0.495 211 E N 0.617 120.790 120.200 -0.045 0.000 2.265 211 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 211 E C 0.929 177.507 176.600 -0.037 0.000 0.996 211 E CA 1.316 57.692 56.400 -0.040 0.000 0.832 211 E CB 0.166 29.885 29.700 0.032 0.000 0.756 211 E HN 0.770 nan 8.360 nan 0.000 0.491 212 D N -1.738 118.647 120.400 -0.024 0.000 2.340 212 D HA 0.031 4.671 4.640 -0.000 0.000 0.220 212 D C 1.304 177.591 176.300 -0.021 0.000 1.039 212 D CA 0.867 54.857 54.000 -0.016 0.000 0.866 212 D CB 0.346 41.142 40.800 -0.007 0.000 0.913 212 D HN 0.254 nan 8.370 nan 0.000 0.523 213 G N 0.320 109.101 108.800 -0.033 0.000 2.234 213 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.235 213 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.235 213 G C 0.501 175.394 174.900 -0.011 0.000 0.997 213 G CA 0.319 45.404 45.100 -0.026 0.000 0.623 213 G HN 0.804 nan 8.290 nan 0.000 0.514 214 S N -0.250 115.446 115.700 -0.007 0.000 2.569 214 S HA 0.438 4.908 4.470 -0.000 0.000 0.274 214 S C 0.105 174.712 174.600 0.012 0.000 1.353 214 S CA 0.751 58.952 58.200 0.002 0.000 1.023 214 S CB 1.595 64.798 63.200 0.006 0.000 0.876 214 S HN 0.832 nan 8.310 nan 0.000 0.540 215 Q N 0.991 120.799 119.800 0.014 0.000 2.400 215 Q HA 0.307 4.647 4.340 -0.000 0.000 0.255 215 Q C -1.399 174.620 176.000 0.031 0.000 1.008 215 Q CA -0.630 55.189 55.803 0.027 0.000 0.841 215 Q CB 0.403 29.152 28.738 0.018 0.000 1.220 215 Q HN 0.677 nan 8.270 nan 0.000 0.474 216 Y N 7.523 127.777 120.300 -0.076 0.000 2.729 216 Y HA 0.037 4.587 4.550 -0.000 0.000 0.331 216 Y C -1.477 174.392 175.900 -0.052 0.000 1.208 216 Y CA -1.132 56.911 58.100 -0.095 0.000 1.521 216 Y CB 0.663 39.007 38.460 -0.193 0.000 1.233 216 Y HN 0.676 nan 8.280 nan 0.000 0.539 217 P HA -0.263 nan 4.420 nan 0.000 0.213 217 P C 0.239 177.402 177.300 -0.227 0.000 1.176 217 P CA 1.398 64.295 63.100 -0.338 0.000 0.919 217 P CB 0.134 31.611 31.700 -0.371 0.000 0.791 218 L N -0.147 120.867 121.223 -0.347 0.000 2.482 218 L HA 0.097 4.437 4.340 -0.000 0.000 0.273 218 L C 1.036 178.082 176.870 0.294 0.000 1.228 218 L CA 0.313 55.179 54.840 0.043 0.000 0.827 218 L CB -0.292 41.871 42.059 0.173 0.000 1.099 218 L HN 0.112 nan 8.230 nan 0.000 0.494 219 E N -0.347 120.014 120.200 0.269 0.000 2.227 219 E HA 0.631 4.981 4.350 -0.000 0.000 0.268 219 E C -0.696 176.055 176.600 0.252 0.000 0.907 219 E CA -0.538 56.044 56.400 0.304 0.000 0.786 219 E CB 2.198 31.993 29.700 0.158 0.000 1.191 219 E HN 0.704 nan 8.360 nan 0.000 0.411 220 G N 2.090 110.945 108.800 0.092 0.000 2.694 220 G HA2 0.404 4.364 3.960 -0.000 0.000 0.290 220 G HA3 0.404 4.364 3.960 -0.000 0.000 0.290 220 G C -1.100 173.558 174.900 -0.403 0.000 1.386 220 G CA -0.837 44.073 45.100 -0.316 0.000 0.872 220 G HN 0.455 nan 8.290 nan 0.000 0.475 221 R N -0.655 119.645 120.500 -0.333 0.000 2.490 221 R HA 0.346 4.686 4.340 -0.000 0.000 0.280 221 R C -0.899 175.208 176.300 -0.322 0.000 1.077 221 R CA -0.558 55.398 56.100 -0.240 0.000 1.065 221 R CB 1.296 31.516 30.300 -0.133 0.000 1.003 221 R HN 0.247 nan 8.270 nan 0.000 0.470 222 L N 3.568 124.612 121.223 -0.299 0.000 2.408 222 L HA 0.244 4.584 4.340 -0.000 0.000 0.257 222 L C -0.549 175.989 176.870 -0.552 0.000 1.053 222 L CA -0.389 54.211 54.840 -0.399 0.000 0.922 222 L CB 0.810 42.623 42.059 -0.411 0.000 1.261 222 L HN 0.450 nan 8.230 nan 0.000 0.458 223 E N 2.861 122.847 120.200 -0.357 0.000 2.414 223 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 223 E C 0.166 176.528 176.600 -0.396 0.000 1.000 223 E CA 0.429 56.666 56.400 -0.273 0.000 0.914 223 E CB 0.570 30.192 29.700 -0.131 0.000 0.948 223 E HN 0.521 nan 8.360 nan 0.000 0.444 224 F N 0.223 120.155 119.950 -0.030 0.000 2.749 224 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 224 F C 1.629 177.409 175.800 -0.033 0.000 1.103 224 F CA -0.035 57.948 58.000 -0.029 0.000 1.342 224 F CB 0.296 39.284 39.000 -0.021 0.000 1.098 224 F HN 0.170 nan 8.300 nan 0.000 0.586 225 S N 1.917 117.670 115.700 0.089 0.000 2.515 225 S HA 0.048 4.518 4.470 -0.000 0.000 0.285 225 S C 0.173 174.774 174.600 0.002 0.000 1.265 225 S CA -0.795 57.429 58.200 0.040 0.000 1.079 225 S CB -0.217 62.987 63.200 0.006 0.000 0.877 225 S HN 0.405 nan 8.310 nan 0.000 0.493 226 E N 3.642 123.849 120.200 0.011 0.000 2.415 226 E HA 0.198 4.548 4.350 -0.000 0.000 0.262 226 E C 0.369 176.945 176.600 -0.041 0.000 1.038 226 E CA -0.559 55.835 56.400 -0.010 0.000 0.921 226 E CB 0.613 30.314 29.700 0.002 0.000 0.950 226 E HN 0.284 nan 8.360 nan 0.000 0.438 227 V N 1.129 121.007 119.914 -0.060 0.000 3.307 227 V HA 0.149 4.269 4.120 -0.000 0.000 0.244 227 V C 0.400 176.458 176.094 -0.059 0.000 1.196 227 V CA 0.867 63.118 62.300 -0.081 0.000 1.132 227 V CB 0.100 31.844 31.823 -0.131 0.000 0.875 227 V HN 0.848 nan 8.190 nan 0.000 0.468 228 S N -0.293 115.380 115.700 -0.045 0.000 2.565 228 S HA 0.740 5.210 4.470 -0.000 0.000 0.269 228 S C -1.406 173.182 174.600 -0.020 0.000 1.153 228 S CA -0.543 57.638 58.200 -0.032 0.000 0.835 228 S CB 2.268 65.448 63.200 -0.033 0.000 1.122 228 S HN 0.171 nan 8.310 nan 0.000 0.462 229 V N 1.182 121.087 119.914 -0.014 0.000 2.686 229 V HA 0.544 4.664 4.120 -0.000 0.000 0.306 229 V C -0.977 175.114 176.094 -0.006 0.000 1.065 229 V CA -0.713 61.582 62.300 -0.008 0.000 0.894 229 V CB 1.817 33.636 31.823 -0.006 0.000 1.004 229 V HN 1.007 nan 8.190 nan 0.000 0.424 230 D N 2.823 123.222 120.400 -0.003 0.000 2.517 230 D HA 0.170 4.810 4.640 -0.000 0.000 0.220 230 D C 1.201 177.501 176.300 -0.001 0.000 1.158 230 D CA -0.065 53.935 54.000 -0.001 0.000 0.992 230 D CB 0.680 41.481 40.800 0.002 0.000 1.058 230 D HN 0.709 nan 8.370 nan 0.000 0.516 231 E N 1.055 121.254 120.200 -0.002 0.000 2.339 231 E HA -0.192 4.158 4.350 -0.000 0.000 0.201 231 E C 1.799 178.399 176.600 -0.001 0.000 1.015 231 E CA 0.933 57.332 56.400 -0.002 0.000 0.841 231 E CB 0.214 29.912 29.700 -0.003 0.000 0.754 231 E HN 0.562 nan 8.360 nan 0.000 0.508 232 G N 1.065 109.865 108.800 -0.000 0.000 2.424 232 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.214 232 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.214 232 G C 1.742 176.642 174.900 0.001 0.000 1.202 232 G CA 1.323 46.424 45.100 0.000 0.000 0.793 232 G HN 0.403 nan 8.290 nan 0.000 0.534 233 T N -2.565 111.990 114.554 0.002 0.000 3.107 233 T HA 0.392 4.742 4.350 -0.000 0.000 0.249 233 T C 1.946 176.647 174.700 0.002 0.000 1.096 233 T CA 0.892 62.993 62.100 0.002 0.000 1.012 233 T CB 0.242 69.112 68.868 0.003 0.000 0.977 233 T HN 1.387 nan 8.240 nan 0.000 0.527 234 G N 1.334 110.135 108.800 0.001 0.000 2.228 234 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.270 234 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.270 234 G C 0.373 175.274 174.900 0.002 0.000 0.976 234 G CA 0.360 45.461 45.100 0.001 0.000 0.636 234 G HN 0.749 nan 8.290 nan 0.000 0.542 235 S N -0.593 115.109 115.700 0.003 0.000 2.566 235 S HA 0.443 4.913 4.470 -0.000 0.000 0.280 235 S C 0.552 175.154 174.600 0.004 0.000 1.343 235 S CA 0.301 58.504 58.200 0.005 0.000 1.036 235 S CB 1.833 65.037 63.200 0.006 0.000 0.866 235 S HN 0.872 nan 8.310 nan 0.000 0.526 236 V N 1.796 121.714 119.914 0.007 0.000 2.864 236 V HA 0.579 4.699 4.120 -0.000 0.000 0.314 236 V C 0.017 176.113 176.094 0.002 0.000 1.073 236 V CA -0.776 61.527 62.300 0.006 0.000 0.956 236 V CB 2.196 34.027 31.823 0.014 0.000 1.023 236 V HN 0.861 nan 8.190 nan 0.000 0.435 237 T N 4.841 119.389 114.554 -0.009 0.000 2.809 237 T HA 0.720 5.070 4.350 -0.000 0.000 0.284 237 T C -0.422 174.252 174.700 -0.043 0.000 0.992 237 T CA -0.170 61.917 62.100 -0.022 0.000 0.957 237 T CB 0.859 69.711 68.868 -0.028 0.000 0.942 237 T HN 0.634 nan 8.240 nan 0.000 0.439 238 I N 0.257 120.796 120.570 -0.052 0.000 3.067 238 I HA 0.776 4.946 4.170 -0.000 0.000 0.312 238 I C -0.527 175.513 176.117 -0.128 0.000 1.073 238 I CA -1.560 59.685 61.300 -0.092 0.000 1.016 238 I CB 2.065 40.015 38.000 -0.083 0.000 1.227 238 I HN 0.261 nan 8.210 nan 0.000 0.456 239 R N 1.781 122.170 120.500 -0.186 0.000 2.599 239 R HA 0.791 5.131 4.340 -0.000 0.000 0.295 239 R C -0.905 175.307 176.300 -0.147 0.000 0.963 239 R CA -0.809 55.176 56.100 -0.191 0.000 0.883 239 R CB 2.229 32.282 30.300 -0.412 0.000 1.171 239 R HN 0.879 nan 8.270 nan 0.000 0.450 240 A N 2.083 124.869 122.820 -0.056 0.000 2.295 240 A HA 0.621 4.941 4.320 -0.000 0.000 0.318 240 A C -0.598 176.989 177.584 0.005 0.000 1.134 240 A CA -0.572 51.389 52.037 -0.127 0.000 0.827 240 A CB 1.283 20.219 19.000 -0.107 0.000 1.136 240 A HN 0.430 nan 8.150 nan 0.000 0.493 241 V N 2.326 122.138 119.914 -0.171 0.000 2.357 241 V HA 0.344 4.464 4.120 -0.000 0.000 0.281 241 V C -1.267 174.716 176.094 -0.184 0.000 1.015 241 V CA -0.098 62.207 62.300 0.010 0.000 0.827 241 V CB 0.104 32.020 31.823 0.155 0.000 1.018 241 V HN 0.691 nan 8.190 nan 0.000 0.432 242 F N 6.256 126.210 119.950 0.007 0.000 2.399 242 F HA 0.613 5.140 4.527 -0.000 0.000 0.334 242 F C -1.876 173.892 175.800 -0.054 0.000 1.097 242 F CA -2.594 55.390 58.000 -0.027 0.000 1.076 242 F CB 1.706 40.641 39.000 -0.108 0.000 1.162 242 F HN 0.255 nan 8.300 nan 0.000 0.495 243 P HA 0.122 nan 4.420 nan 0.000 0.280 243 P C -0.950 176.447 177.300 0.162 0.000 1.244 243 P CA -0.300 62.863 63.100 0.105 0.000 0.784 243 P CB 1.192 32.952 31.700 0.100 0.000 0.913 244 N N 3.643 122.382 118.700 0.064 0.000 2.711 244 N HA 0.170 4.910 4.740 -0.000 0.000 0.263 244 N C -1.867 173.665 175.510 0.037 0.000 1.667 244 N CA -2.052 51.050 53.050 0.086 0.000 0.785 244 N CB 0.539 39.025 38.487 -0.001 0.000 1.231 244 N HN 0.175 nan 8.380 nan 0.000 0.503 245 P HA 0.082 nan 4.420 nan 0.000 0.233 245 P C -0.145 177.161 177.300 0.009 0.000 1.167 245 P CA 0.701 63.806 63.100 0.008 0.000 0.770 245 P CB 0.575 32.277 31.700 0.004 0.000 0.837 246 N N -0.255 118.461 118.700 0.028 0.000 2.177 246 N HA 0.025 4.765 4.740 -0.000 0.000 0.218 246 N C 0.472 175.995 175.510 0.022 0.000 1.182 246 N CA -0.197 52.863 53.050 0.018 0.000 0.882 246 N CB -0.555 37.940 38.487 0.013 0.000 1.052 246 N HN 0.036 nan 8.380 nan 0.000 0.519 247 N N 1.281 119.996 118.700 0.025 0.000 2.753 247 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 247 N C 0.294 175.818 175.510 0.024 0.000 1.097 247 N CA 0.680 53.739 53.050 0.014 0.000 0.786 247 N CB -0.540 37.949 38.487 0.003 0.000 1.137 247 N HN 0.483 nan 8.380 nan 0.000 0.566 248 E N -0.076 120.161 120.200 0.061 0.000 2.153 248 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 248 E C 0.515 177.139 176.600 0.040 0.000 0.988 248 E CA 0.732 57.178 56.400 0.076 0.000 0.811 248 E CB 0.121 29.916 29.700 0.157 0.000 0.746 248 E HN 0.435 nan 8.360 nan 0.000 0.466 249 L N 1.817 123.041 121.223 0.002 0.000 2.292 249 L HA 0.354 4.694 4.340 -0.000 0.000 0.284 249 L C -0.306 176.525 176.870 -0.066 0.000 1.065 249 L CA -0.314 54.472 54.840 -0.089 0.000 0.806 249 L CB 0.856 42.785 42.059 -0.216 0.000 1.175 249 L HN -0.021 nan 8.230 nan 0.000 0.431 250 L N 3.982 125.163 121.223 -0.070 0.000 2.388 250 L HA 0.575 4.915 4.340 -0.000 0.000 0.264 250 L C -2.380 174.449 176.870 -0.069 0.000 0.998 250 L CA -2.164 52.643 54.840 -0.055 0.000 0.817 250 L CB 2.367 44.401 42.059 -0.042 0.000 1.338 250 L HN 0.292 nan 8.230 nan 0.000 0.414 251 P HA 0.069 nan 4.420 nan 0.000 0.267 251 P C 0.658 177.893 177.300 -0.108 0.000 1.201 251 P CA 0.796 63.858 63.100 -0.063 0.000 0.775 251 P CB 0.595 32.274 31.700 -0.036 0.000 0.854 252 G N 0.769 109.476 108.800 -0.156 0.000 2.176 252 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 252 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 252 G C 0.123 174.763 174.900 -0.434 0.000 0.979 252 G CA -0.222 44.712 45.100 -0.276 0.000 0.641 252 G HN 0.444 nan 8.290 nan 0.000 0.530 253 M N 0.579 120.004 119.600 -0.291 0.000 2.188 253 M HA 0.491 4.971 4.480 -0.000 0.000 0.354 253 M C -0.170 175.972 176.300 -0.264 0.000 1.342 253 M CA -0.103 55.047 55.300 -0.249 0.000 1.117 253 M CB 0.310 32.830 32.600 -0.133 0.000 1.670 253 M HN 0.047 nan 8.290 nan 0.000 0.466 254 F N 3.472 123.415 119.950 -0.012 0.000 2.445 254 F HA 0.435 4.962 4.527 -0.000 0.000 0.359 254 F C 0.437 176.225 175.800 -0.021 0.000 1.101 254 F CA -0.538 57.465 58.000 0.004 0.000 1.177 254 F CB 0.333 39.336 39.000 0.005 0.000 1.110 254 F HN 0.341 nan 8.300 nan 0.000 0.522 255 V N 0.162 120.185 119.914 0.181 0.000 3.156 255 V HA 0.620 4.740 4.120 -0.000 0.000 0.310 255 V C -1.166 175.107 176.094 0.299 0.000 1.234 255 V CA -1.019 61.337 62.300 0.094 0.000 1.065 255 V CB 2.384 34.209 31.823 0.004 0.000 1.088 255 V HN 0.707 nan 8.190 nan 0.000 0.451 256 H N 0.203 119.298 119.070 0.042 0.000 2.609 256 H HA 0.762 5.318 4.556 -0.000 0.000 0.344 256 H C -0.320 175.050 175.328 0.070 0.000 1.040 256 H CA -0.353 55.730 56.048 0.057 0.000 1.216 256 H CB 2.085 31.877 29.762 0.050 0.000 1.529 256 H HN 1.144 nan 8.280 nan 0.000 0.519 257 A N 3.671 126.616 122.820 0.209 0.000 2.276 257 A HA 0.201 4.521 4.320 -0.000 0.000 0.300 257 A C -0.160 177.523 177.584 0.165 0.000 1.235 257 A CA -0.607 51.561 52.037 0.219 0.000 0.867 257 A CB 0.350 19.471 19.000 0.202 0.000 1.137 257 A HN 0.740 nan 8.150 nan 0.000 0.527 258 Q N 1.768 121.673 119.800 0.174 0.000 2.296 258 Q HA 0.510 4.850 4.340 -0.000 0.000 0.257 258 Q C -0.977 175.093 176.000 0.116 0.000 0.942 258 Q CA 0.037 55.919 55.803 0.131 0.000 0.939 258 Q CB 1.837 30.649 28.738 0.124 0.000 1.198 258 Q HN 0.701 nan 8.270 nan 0.000 0.429 259 L N 2.719 123.997 121.223 0.092 0.000 2.341 259 L HA 0.359 4.699 4.340 -0.000 0.000 0.278 259 L C -0.970 175.945 176.870 0.074 0.000 1.005 259 L CA -0.879 54.013 54.840 0.087 0.000 0.818 259 L CB 2.019 44.134 42.059 0.094 0.000 1.259 259 L HN 0.600 nan 8.230 nan 0.000 0.418 260 Q N 3.953 123.795 119.800 0.071 0.000 2.398 260 Q HA 0.250 4.590 4.340 -0.000 0.000 0.251 260 Q C -1.095 174.938 176.000 0.054 0.000 0.999 260 Q CA -0.110 55.727 55.803 0.057 0.000 0.874 260 Q CB 0.921 29.691 28.738 0.053 0.000 1.215 260 Q HN 0.472 nan 8.270 nan 0.000 0.470 261 E N 2.269 122.497 120.200 0.046 0.000 2.229 261 E HA 0.360 4.710 4.350 -0.000 0.000 0.283 261 E C -0.089 176.527 176.600 0.028 0.000 1.030 261 E CA -0.478 55.945 56.400 0.038 0.000 0.836 261 E CB 1.041 30.760 29.700 0.033 0.000 1.068 261 E HN 0.807 nan 8.360 nan 0.000 0.401 262 G N 2.652 111.466 108.800 0.024 0.000 3.008 262 G HA2 0.403 4.363 3.960 -0.000 0.000 0.272 262 G HA3 0.403 4.363 3.960 -0.000 0.000 0.272 262 G C -0.289 174.618 174.900 0.012 0.000 0.764 262 G CA 0.007 45.118 45.100 0.018 0.000 2.029 262 G HN 0.469 nan 8.290 nan 0.000 0.587 263 V N -0.883 119.038 119.914 0.012 0.000 2.891 263 V HA 0.833 4.953 4.120 -0.000 0.000 0.304 263 V C 0.159 176.258 176.094 0.010 0.000 1.171 263 V CA -1.009 61.296 62.300 0.009 0.000 0.943 263 V CB 0.982 32.809 31.823 0.006 0.000 1.037 263 V HN 0.759 nan 8.190 nan 0.000 0.427 264 K N 2.082 122.487 120.400 0.008 0.000 2.430 264 K HA 0.590 4.910 4.320 -0.000 0.000 0.280 264 K C 0.184 176.789 176.600 0.008 0.000 1.063 264 K CA 0.790 57.082 56.287 0.008 0.000 1.071 264 K CB -0.330 32.173 32.500 0.007 0.000 0.899 264 K HN 2.378 nan 8.250 nan 0.000 0.473 265 Q N 0.920 120.726 119.800 0.010 0.000 2.314 265 Q HA 0.604 4.944 4.340 -0.000 0.000 0.259 265 Q C 0.239 176.245 176.000 0.009 0.000 0.951 265 Q CA -0.317 55.492 55.803 0.010 0.000 0.909 265 Q CB 0.477 29.223 28.738 0.013 0.000 1.236 265 Q HN 1.308 nan 8.270 nan 0.000 0.444 266 K N 0.268 120.672 120.400 0.008 0.000 2.182 266 K HA 0.967 5.287 4.320 -0.000 0.000 0.262 266 K C -0.341 176.264 176.600 0.007 0.000 0.957 266 K CA -0.170 56.121 56.287 0.007 0.000 0.842 266 K CB 1.541 34.044 32.500 0.006 0.000 1.099 266 K HN 2.088 nan 8.250 nan 0.000 0.438 267 A N 0.262 123.087 122.820 0.008 0.000 2.594 267 A HA 0.789 5.109 4.320 -0.000 0.000 0.295 267 A C -0.220 177.368 177.584 0.007 0.000 1.071 267 A CA -0.041 52.001 52.037 0.008 0.000 0.685 267 A CB 0.560 19.566 19.000 0.009 0.000 1.285 267 A HN 2.171 nan 8.150 nan 0.000 0.405 268 I N 0.245 120.819 120.570 0.006 0.000 2.517 268 I HA 0.586 4.756 4.170 -0.000 0.000 0.285 268 I C 0.490 176.611 176.117 0.007 0.000 1.106 268 I CA 0.357 61.661 61.300 0.006 0.000 1.402 268 I CB -0.056 37.947 38.000 0.005 0.000 1.399 268 I HN 1.816 nan 8.210 nan 0.000 0.535 269 L N 5.752 126.979 121.223 0.006 0.000 2.426 269 L HA 0.905 5.245 4.340 -0.000 0.000 0.255 269 L C 0.784 177.658 176.870 0.006 0.000 1.080 269 L CA -0.393 54.451 54.840 0.007 0.000 0.960 269 L CB -0.111 41.952 42.059 0.007 0.000 1.326 269 L HN 1.861 nan 8.230 nan 0.000 0.441 270 A N 3.265 126.088 122.820 0.006 0.000 2.444 270 A HA 0.646 4.966 4.320 -0.000 0.000 0.273 270 A C -2.096 175.491 177.584 0.005 0.000 1.136 270 A CA -1.135 50.905 52.037 0.005 0.000 0.799 270 A CB -0.528 18.475 19.000 0.004 0.000 1.081 270 A HN 0.658 nan 8.150 nan 0.000 0.509 271 P HA 0.241 nan 4.420 nan 0.000 0.266 271 P C 1.136 178.438 177.300 0.004 0.000 1.195 271 P CA 0.708 63.810 63.100 0.004 0.000 0.768 271 P CB 0.584 32.286 31.700 0.004 0.000 0.838 272 Q N 1.849 121.651 119.800 0.004 0.000 2.364 272 Q HA -0.113 4.227 4.340 -0.000 0.000 0.207 272 Q C 2.167 178.169 176.000 0.003 0.000 0.970 272 Q CA 2.111 57.916 55.803 0.004 0.000 0.888 272 Q CB -1.642 27.099 28.738 0.004 0.000 0.951 272 Q HN 0.638 nan 8.270 nan 0.000 0.469 273 Q N -0.072 119.730 119.800 0.003 0.000 2.541 273 Q HA 0.334 4.674 4.340 -0.000 0.000 0.215 273 Q C 1.578 177.579 176.000 0.003 0.000 0.977 273 Q CA 1.031 56.836 55.803 0.003 0.000 0.934 273 Q CB -0.305 28.434 28.738 0.003 0.000 0.988 273 Q HN 0.976 nan 8.270 nan 0.000 0.521 274 G N -1.868 106.933 108.800 0.003 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 -0.188 174.714 174.900 0.003 0.000 0.992 274 G CA 0.680 45.782 45.100 0.003 0.000 0.775 274 G HN 1.164 nan 8.290 nan 0.000 0.471 275 V N -1.357 118.559 119.914 0.003 0.000 3.147 275 V HA 1.041 5.161 4.120 -0.000 0.000 0.306 275 V C -0.221 175.875 176.094 0.003 0.000 1.209 275 V CA -0.325 61.977 62.300 0.003 0.000 1.023 275 V CB 1.769 33.594 31.823 0.003 0.000 1.059 275 V HN 0.622 nan 8.190 nan 0.000 0.435 276 T N 0.894 115.449 114.554 0.002 0.000 2.896 276 T HA 1.035 5.385 4.350 -0.000 0.000 0.297 276 T C -0.195 174.507 174.700 0.002 0.000 1.108 276 T CA -0.161 61.940 62.100 0.002 0.000 1.004 276 T CB 1.369 70.239 68.868 0.002 0.000 1.159 276 T HN 2.160 nan 8.240 nan 0.000 0.499 277 R N 1.121 121.623 120.500 0.002 0.000 2.363 277 R HA 0.735 5.075 4.340 -0.000 0.000 0.297 277 R C -0.162 176.138 176.300 0.001 0.000 1.208 277 R CA 0.146 56.248 56.100 0.002 0.000 1.121 277 R CB -1.071 29.230 30.300 0.002 0.000 1.124 277 R HN 1.262 nan 8.270 nan 0.000 0.561 278 D N -0.152 120.248 120.400 0.001 0.000 2.341 278 D HA 0.677 5.317 4.640 -0.000 0.000 0.245 278 D C 1.596 177.896 176.300 0.001 0.000 1.106 278 D CA 0.444 54.444 54.000 0.001 0.000 0.905 278 D CB 1.037 41.837 40.800 0.001 0.000 1.202 278 D HN 2.187 nan 8.370 nan 0.000 0.426 279 L N -1.739 119.484 121.223 0.001 0.000 4.429 279 L HA 0.223 4.563 4.340 -0.000 0.000 0.422 279 L C 2.092 178.962 176.870 0.000 0.000 1.149 279 L CA 2.270 57.111 54.840 0.000 0.000 0.972 279 L CB -3.073 38.986 42.059 0.000 0.000 2.059 279 L HN 2.816 nan 8.230 nan 0.000 0.870 280 K N -2.645 117.755 120.400 0.001 0.000 3.257 280 K HA 0.370 4.690 4.320 -0.000 0.000 0.270 280 K C 1.581 178.181 176.600 0.001 0.000 0.984 280 K CA 2.570 58.858 56.287 0.001 0.000 0.739 280 K CB -2.301 30.199 32.500 0.001 0.000 1.351 280 K HN 3.179 nan 8.250 nan 0.000 0.463 281 G N -2.448 106.352 108.800 0.001 0.000 4.371 281 G HA2 0.541 4.501 3.960 -0.000 0.000 0.160 281 G HA3 0.541 4.501 3.960 -0.000 0.000 0.160 281 G C 0.764 175.665 174.900 0.002 0.000 1.271 281 G CA 0.835 45.935 45.100 0.001 0.000 0.982 281 G HN 1.986 nan 8.290 nan 0.000 0.318 282 Q N 0.480 120.281 119.800 0.001 0.000 2.269 282 Q HA 0.634 4.974 4.340 -0.000 0.000 0.300 282 Q C 0.230 176.231 176.000 0.002 0.000 1.070 282 Q CA 0.670 56.474 55.803 0.001 0.000 0.957 282 Q CB 0.093 28.831 28.738 0.001 0.000 1.131 282 Q HN 1.993 nan 8.270 nan 0.000 0.377 283 A N 2.504 125.326 122.820 0.002 0.000 2.260 283 A HA 0.819 5.139 4.320 -0.000 0.000 0.308 283 A C 0.522 178.107 177.584 0.002 0.000 1.254 283 A CA 0.403 52.442 52.037 0.003 0.000 0.874 283 A CB 0.376 19.378 19.000 0.004 0.000 1.153 283 A HN 1.649 nan 8.150 nan 0.000 0.527 284 T N 0.485 115.041 114.554 0.002 0.000 2.886 284 T HA 0.799 5.149 4.350 -0.000 0.000 0.292 284 T C -0.247 174.454 174.700 0.002 0.000 1.012 284 T CA -0.022 62.080 62.100 0.002 0.000 0.982 284 T CB 1.237 70.106 68.868 0.002 0.000 1.018 284 T HN 1.821 nan 8.240 nan 0.000 0.451 285 A N 0.789 123.610 122.820 0.002 0.000 2.430 285 A HA 1.046 5.366 4.320 -0.000 0.000 0.300 285 A C -0.547 177.038 177.584 0.002 0.000 1.124 285 A CA -0.240 51.798 52.037 0.002 0.000 0.766 285 A CB 0.818 19.819 19.000 0.002 0.000 1.328 285 A HN 2.228 nan 8.150 nan 0.000 0.424 286 L N 0.182 121.406 121.223 0.002 0.000 2.372 286 L HA 0.899 5.239 4.340 -0.000 0.000 0.273 286 L C -0.184 176.687 176.870 0.002 0.000 0.989 286 L CA -0.269 54.572 54.840 0.002 0.000 0.841 286 L CB 0.165 42.225 42.059 0.001 0.000 1.225 286 L HN 1.934 nan 8.230 nan 0.000 0.414 287 V N 1.714 121.629 119.914 0.002 0.000 3.046 287 V HA 0.978 5.098 4.120 -0.000 0.000 0.316 287 V C 0.328 176.423 176.094 0.001 0.000 1.104 287 V CA -0.530 61.771 62.300 0.002 0.000 1.006 287 V CB 1.926 33.750 31.823 0.002 0.000 1.058 287 V HN 2.119 nan 8.190 nan 0.000 0.440 288 V N 2.052 121.966 119.914 0.001 0.000 2.347 288 V HA 0.725 4.845 4.120 -0.000 0.000 0.280 288 V C 0.353 176.448 176.094 0.001 0.000 1.021 288 V CA -0.232 62.069 62.300 0.001 0.000 0.847 288 V CB 0.424 32.248 31.823 0.001 0.000 0.990 288 V HN 1.571 nan 8.190 nan 0.000 0.444 289 N N 3.035 121.736 118.700 0.001 0.000 2.294 289 N HA 0.523 5.263 4.740 -0.000 0.000 0.248 289 N C 1.598 177.108 175.510 0.001 0.000 1.300 289 N CA 0.486 53.536 53.050 0.001 0.000 0.925 289 N CB 0.610 39.097 38.487 0.001 0.000 1.188 289 N HN 1.850 nan 8.380 nan 0.000 0.512 290 A N -1.446 121.374 122.820 0.001 0.000 2.019 290 A HA 0.151 4.471 4.320 -0.000 0.000 0.219 290 A C 2.336 179.920 177.584 0.001 0.000 1.164 290 A CA 2.432 54.470 52.037 0.001 0.000 0.644 290 A CB -1.126 17.875 19.000 0.001 0.000 0.805 290 A HN 1.331 nan 8.150 nan 0.000 0.449 291 Q N -1.137 118.663 119.800 0.001 0.000 2.344 291 Q HA 0.332 4.672 4.340 -0.000 0.000 0.212 291 Q C 0.888 176.888 176.000 0.001 0.000 0.943 291 Q CA 1.642 57.446 55.803 0.001 0.000 0.955 291 Q CB -2.243 26.495 28.738 0.000 0.000 1.000 291 Q HN 1.933 nan 8.270 nan 0.000 0.488 292 N N -2.421 116.279 118.700 0.001 0.000 2.678 292 N HA -0.124 4.616 4.740 -0.000 0.000 0.250 292 N C 0.486 175.996 175.510 0.001 0.000 1.136 292 N CA 2.157 55.208 53.050 0.001 0.000 0.757 292 N CB -2.503 35.984 38.487 0.001 0.000 1.135 292 N HN 1.610 nan 8.380 nan 0.000 0.565 293 K N -0.636 119.764 120.400 0.001 0.000 2.156 293 K HA 1.019 5.339 4.320 -0.000 0.000 0.254 293 K C 0.457 177.057 176.600 0.001 0.000 0.950 293 K CA 0.127 56.414 56.287 0.001 0.000 0.849 293 K CB 0.987 33.487 32.500 0.001 0.000 1.100 293 K HN 1.863 nan 8.250 nan 0.000 0.434 294 V N 0.718 120.632 119.914 0.001 0.000 2.530 294 V HA 0.696 4.816 4.120 -0.000 0.000 0.282 294 V C 0.445 176.539 176.094 0.001 0.000 1.048 294 V CA 0.240 62.541 62.300 0.001 0.000 0.997 294 V CB 0.284 32.107 31.823 0.001 0.000 0.987 294 V HN 1.205 nan 8.190 nan 0.000 0.477 295 E N 2.595 122.795 120.200 0.001 0.000 2.316 295 E HA 0.970 5.320 4.350 -0.000 0.000 0.258 295 E C -0.550 176.050 176.600 0.001 0.000 0.952 295 E CA -0.161 56.240 56.400 0.001 0.000 0.818 295 E CB 1.722 31.422 29.700 0.001 0.000 1.260 295 E HN 2.510 nan 8.360 nan 0.000 0.416 296 L N 0.183 121.406 121.223 0.001 0.000 2.401 296 L HA 0.943 5.283 4.340 -0.000 0.000 0.263 296 L C 0.314 177.184 176.870 0.001 0.000 1.004 296 L CA -0.234 54.607 54.840 0.001 0.000 0.881 296 L CB 0.025 42.085 42.059 0.001 0.000 1.219 296 L HN 1.284 nan 8.230 nan 0.000 0.441 297 R N 2.174 122.675 120.500 0.001 0.000 2.589 297 R HA 0.966 5.306 4.340 -0.000 0.000 0.293 297 R C -0.136 176.165 176.300 0.002 0.000 0.963 297 R CA 0.100 56.201 56.100 0.001 0.000 0.905 297 R CB 1.001 31.302 30.300 0.002 0.000 1.144 297 R HN 2.355 nan 8.270 nan 0.000 0.459 298 V N 1.294 121.208 119.914 0.002 0.000 2.432 298 V HA 0.750 4.870 4.120 -0.000 0.000 0.271 298 V C 0.864 176.959 176.094 0.002 0.000 1.046 298 V CA -0.119 62.182 62.300 0.002 0.000 0.945 298 V CB 0.582 32.406 31.823 0.001 0.000 0.992 298 V HN 1.365 nan 8.190 nan 0.000 0.471 299 I N 3.591 124.163 120.570 0.003 0.000 2.783 299 I HA 0.932 5.102 4.170 -0.000 0.000 0.312 299 I C 0.609 176.728 176.117 0.004 0.000 0.988 299 I CA -0.580 60.722 61.300 0.003 0.000 1.182 299 I CB 1.095 39.097 38.000 0.004 0.000 1.368 299 I HN 1.037 nan 8.210 nan 0.000 0.511 300 K N 3.265 123.668 120.400 0.005 0.000 3.082 300 K HA 0.841 5.161 4.320 -0.000 0.000 0.203 300 K C -0.034 176.570 176.600 0.007 0.000 1.177 300 K CA 0.159 56.449 56.287 0.006 0.000 1.041 300 K CB 0.336 32.839 32.500 0.006 0.000 1.312 300 K HN 2.392 nan 8.250 nan 0.000 0.526 301 A N 0.330 123.154 122.820 0.007 0.000 2.320 301 A HA 0.589 4.909 4.320 -0.000 0.000 0.287 301 A C 0.964 178.554 177.584 0.009 0.000 1.181 301 A CA 0.472 52.514 52.037 0.008 0.000 0.831 301 A CB -0.104 18.900 19.000 0.007 0.000 1.102 301 A HN 0.742 nan 8.150 nan 0.000 0.513 302 D N 1.620 122.027 120.400 0.011 0.000 2.766 302 D HA 0.414 5.054 4.640 -0.000 0.000 0.284 302 D C 1.337 177.645 176.300 0.013 0.000 1.050 302 D CA 1.087 55.094 54.000 0.013 0.000 0.945 302 D CB -0.325 40.485 40.800 0.017 0.000 1.272 302 D HN 1.048 nan 8.370 nan 0.000 0.482 303 R N -0.879 119.629 120.500 0.015 0.000 2.652 303 R HA 0.847 5.187 4.340 -0.000 0.000 0.271 303 R C 0.225 176.532 176.300 0.012 0.000 1.129 303 R CA 0.357 56.466 56.100 0.015 0.000 1.200 303 R CB -0.408 29.902 30.300 0.018 0.000 1.146 303 R HN 1.486 nan 8.270 nan 0.000 0.581 304 V N -0.682 119.239 119.914 0.012 0.000 2.498 304 V HA 0.672 4.791 4.120 -0.000 0.000 0.283 304 V C -0.058 176.041 176.094 0.010 0.000 1.015 304 V CA -0.245 62.061 62.300 0.010 0.000 0.867 304 V CB 1.118 32.946 31.823 0.008 0.000 1.025 304 V HN 1.503 nan 8.190 nan 0.000 0.441 305 I N 3.773 124.349 120.570 0.010 0.000 2.330 305 I HA 0.871 5.041 4.170 -0.000 0.000 0.289 305 I C 1.303 177.425 176.117 0.008 0.000 1.001 305 I CA 0.412 61.718 61.300 0.010 0.000 1.193 305 I CB 0.452 38.458 38.000 0.010 0.000 1.345 305 I HN 2.443 nan 8.210 nan 0.000 0.461 306 G N 3.291 112.095 108.800 0.007 0.000 3.729 306 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.327 306 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.327 306 G C 0.683 175.586 174.900 0.006 0.000 1.293 306 G CA 1.564 46.668 45.100 0.006 0.000 1.011 306 G HN 2.208 nan 8.290 nan 0.000 0.673 307 D N -0.361 120.042 120.400 0.005 0.000 2.516 307 D HA 0.707 5.347 4.640 -0.000 0.000 0.241 307 D C 0.871 177.174 176.300 0.005 0.000 1.246 307 D CA 1.633 55.636 54.000 0.005 0.000 0.808 307 D CB -0.166 40.637 40.800 0.004 0.000 1.147 307 D HN 1.324 nan 8.370 nan 0.000 0.527 308 K N -1.175 119.228 120.400 0.006 0.000 2.185 308 K HA 0.800 5.120 4.320 -0.000 0.000 0.240 308 K C -0.379 176.225 176.600 0.007 0.000 0.983 308 K CA -0.113 56.178 56.287 0.006 0.000 0.873 308 K CB 0.417 32.921 32.500 0.006 0.000 1.118 308 K HN 1.184 nan 8.250 nan 0.000 0.441 309 W N -0.243 121.061 121.300 0.007 0.000 2.587 309 W HA 0.625 5.285 4.660 -0.000 0.000 0.324 309 W C 0.046 176.570 176.519 0.008 0.000 1.040 309 W CA -0.793 56.557 57.345 0.007 0.000 1.222 309 W CB -0.327 29.137 29.460 0.007 0.000 1.381 309 W HN 1.330 nan 8.180 nan 0.000 0.483 310 L N 2.998 124.227 121.223 0.010 0.000 2.536 310 L HA 0.617 4.957 4.340 -0.000 0.000 0.282 310 L C 0.455 177.331 176.870 0.010 0.000 1.147 310 L CA -0.074 54.772 54.840 0.010 0.000 0.936 310 L CB -0.621 41.446 42.059 0.013 0.000 1.279 310 L HN 1.851 nan 8.230 nan 0.000 0.461 311 V N 3.365 123.284 119.914 0.008 0.000 2.397 311 V HA 0.536 4.656 4.120 -0.000 0.000 0.262 311 V C 1.406 177.505 176.094 0.008 0.000 1.047 311 V CA 0.633 62.937 62.300 0.008 0.000 1.003 311 V CB -0.305 31.522 31.823 0.006 0.000 1.037 311 V HN 1.134 nan 8.190 nan 0.000 0.480 312 T N 2.998 117.557 114.554 0.009 0.000 2.857 312 T HA 0.448 4.798 4.350 -0.000 0.000 0.266 312 T C 0.845 175.549 174.700 0.007 0.000 1.048 312 T CA 2.070 64.175 62.100 0.009 0.000 1.139 312 T CB -0.023 68.851 68.868 0.010 0.000 0.874 312 T HN 1.754 nan 8.240 nan 0.000 0.455 313 E N -0.762 119.442 120.200 0.006 0.000 2.404 313 E HA 0.546 4.896 4.350 -0.000 0.000 0.298 313 E C 0.212 176.814 176.600 0.004 0.000 0.908 313 E CA 0.023 56.426 56.400 0.004 0.000 0.808 313 E CB 0.464 30.166 29.700 0.004 0.000 1.380 313 E HN 1.001 nan 8.360 nan 0.000 0.392 314 G N -0.980 107.822 108.800 0.004 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 0.280 175.182 174.900 0.003 0.000 0.872 314 G CA 0.727 45.828 45.100 0.003 0.000 0.872 314 G HN 1.921 nan 8.290 nan 0.000 0.442 315 L N 0.351 121.576 121.223 0.003 0.000 2.482 315 L HA 0.934 5.274 4.340 -0.000 0.000 0.269 315 L C -0.027 176.845 176.870 0.003 0.000 0.967 315 L CA 0.313 55.154 54.840 0.003 0.000 0.851 315 L CB 0.158 42.219 42.059 0.003 0.000 1.242 315 L HN 0.983 nan 8.230 nan 0.000 0.404 316 N N 1.445 120.146 118.700 0.003 0.000 2.418 316 N HA 0.932 5.672 4.740 -0.000 0.000 0.283 316 N C 0.685 176.197 175.510 0.003 0.000 1.267 316 N CA -0.146 52.905 53.050 0.003 0.000 0.975 316 N CB 0.895 39.383 38.487 0.002 0.000 1.167 316 N HN 2.346 nan 8.380 nan 0.000 0.581 317 A N -1.554 121.268 122.820 0.003 0.000 2.454 317 A HA 0.583 4.903 4.320 -0.000 0.000 0.260 317 A C 1.615 179.201 177.584 0.002 0.000 1.106 317 A CA 0.845 52.884 52.037 0.003 0.000 0.780 317 A CB -0.821 18.181 19.000 0.003 0.000 1.044 317 A HN 2.404 nan 8.150 nan 0.000 0.498 318 G N 0.752 109.553 108.800 0.002 0.000 2.491 318 G HA2 0.131 4.091 3.960 -0.000 0.000 0.203 318 G HA3 0.131 4.091 3.960 -0.000 0.000 0.203 318 G C 0.528 175.429 174.900 0.002 0.000 1.052 318 G CA 0.556 45.657 45.100 0.002 0.000 0.675 318 G HN 1.655 nan 8.290 nan 0.000 0.504 319 D N 0.915 121.317 120.400 0.002 0.000 2.515 319 D HA 0.572 5.212 4.640 -0.000 0.000 0.230 319 D C 0.407 176.708 176.300 0.002 0.000 1.181 319 D CA 1.858 55.859 54.000 0.002 0.000 0.875 319 D CB -0.143 40.658 40.800 0.002 0.000 1.213 319 D HN 1.716 nan 8.370 nan 0.000 0.478 320 K N -0.537 119.864 120.400 0.002 0.000 2.293 320 K HA 0.725 5.045 4.320 -0.000 0.000 0.267 320 K C 0.064 176.665 176.600 0.002 0.000 1.010 320 K CA 0.128 56.416 56.287 0.002 0.000 0.875 320 K CB 0.534 33.035 32.500 0.002 0.000 1.106 320 K HN 1.776 nan 8.250 nan 0.000 0.450 321 I N 1.174 121.745 120.570 0.002 0.000 2.325 321 I HA 0.725 4.895 4.170 -0.000 0.000 0.291 321 I C 0.795 176.913 176.117 0.002 0.000 1.019 321 I CA -0.910 60.391 61.300 0.002 0.000 1.302 321 I CB 0.133 38.134 38.000 0.003 0.000 1.401 321 I HN 1.093 nan 8.210 nan 0.000 0.485 322 I N 4.643 125.214 120.570 0.002 0.000 2.421 322 I HA 0.680 4.850 4.170 -0.000 0.000 0.291 322 I C 1.056 177.174 176.117 0.002 0.000 1.089 322 I CA 0.450 61.751 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 1.200 nan 8.210 nan 0.000 0.513 323 T N 3.102 117.657 114.554 0.002 0.000 3.082 323 T HA 0.533 4.883 4.350 -0.000 0.000 0.235 323 T C 1.246 175.947 174.700 0.002 0.000 0.991 323 T CA 0.980 63.081 62.100 0.002 0.000 1.220 323 T CB -0.187 68.683 68.868 0.002 0.000 0.909 323 T HN 1.398 nan 8.240 nan 0.000 0.424 324 E N 0.976 121.177 120.200 0.002 0.000 1.986 324 E HA 0.541 4.891 4.350 -0.000 0.000 0.264 324 E C 0.649 177.250 176.600 0.001 0.000 1.023 324 E CA -0.343 56.058 56.400 0.001 0.000 0.834 324 E CB -0.475 29.226 29.700 0.001 0.000 1.111 324 E HN 1.212 nan 8.360 nan 0.000 0.417 325 G N -0.830 107.971 108.800 0.001 0.000 4.106 325 G HA2 0.232 4.192 3.960 -0.000 0.000 0.220 325 G HA3 0.232 4.192 3.960 -0.000 0.000 0.220 325 G C 1.248 176.149 174.900 0.001 0.000 0.853 325 G CA 0.474 45.574 45.100 0.001 0.000 0.920 325 G HN 1.466 nan 8.290 nan 0.000 0.715 326 L N -0.031 121.193 121.223 0.001 0.000 2.558 326 L HA 0.744 5.084 4.340 -0.000 0.000 0.225 326 L C 2.516 179.387 176.870 0.001 0.000 1.128 326 L CA 2.363 57.203 54.840 0.001 0.000 0.868 326 L CB -1.657 40.403 42.059 0.001 0.000 1.006 326 L HN 0.712 nan 8.230 nan 0.000 0.454 327 Q N -0.974 118.826 119.800 0.001 0.000 2.439 327 Q HA 0.314 4.654 4.340 -0.000 0.000 0.211 327 Q C 1.018 177.018 176.000 0.001 0.000 0.978 327 Q CA 2.100 57.904 55.803 0.001 0.000 0.897 327 Q CB -1.218 27.520 28.738 0.001 0.000 0.956 327 Q HN 2.131 nan 8.270 nan 0.000 0.483 328 F N -3.074 116.877 119.950 0.001 0.000 3.667 328 F HA 0.644 5.171 4.527 -0.000 0.000 0.396 328 F C -0.385 175.415 175.800 0.001 0.000 1.173 328 F CA -0.646 57.355 58.000 0.001 0.000 1.453 328 F CB -0.036 38.965 39.000 0.001 0.000 2.117 328 F HN 0.782 nan 8.300 nan 0.000 0.789 329 V N -0.688 119.227 119.914 0.001 0.000 3.098 329 V HA 1.130 5.250 4.120 -0.000 0.000 0.310 329 V C -0.570 175.524 176.094 0.001 0.000 1.515 329 V CA -0.306 61.994 62.300 0.001 0.000 1.020 329 V CB 1.016 32.840 31.823 0.001 0.000 1.053 329 V HN 2.594 nan 8.190 nan 0.000 0.476 330 Q N 0.450 120.251 119.800 0.001 0.000 2.617 330 Q HA 0.675 5.015 4.340 -0.000 0.000 0.270 330 Q C -3.209 172.791 176.000 0.001 0.000 0.967 330 Q CA -0.560 55.243 55.803 0.001 0.000 0.887 330 Q CB 0.825 29.564 28.738 0.001 0.000 1.516 330 Q HN 1.344 nan 8.270 nan 0.000 0.395 331 P HA 0.522 nan 4.420 nan 0.000 0.276 331 P C 0.728 178.028 177.300 0.001 0.000 1.264 331 P CA 1.111 64.211 63.100 0.001 0.000 0.769 331 P CB 0.573 32.274 31.700 0.001 0.000 0.840 332 G N 0.599 109.399 108.800 0.001 0.000 2.198 332 G HA2 0.076 4.036 3.960 -0.000 0.000 0.156 332 G HA3 0.076 4.036 3.960 -0.000 0.000 0.156 332 G C -0.217 174.683 174.900 0.001 0.000 1.012 332 G CA -0.182 44.918 45.100 0.001 0.000 0.692 332 G HN 0.782 nan 8.290 nan 0.000 0.492 333 V N -1.011 118.903 119.914 0.001 0.000 3.019 333 V HA 1.031 5.151 4.120 -0.000 0.000 0.317 333 V C 0.076 176.170 176.094 0.001 0.000 1.094 333 V CA 0.068 62.369 62.300 0.001 0.000 1.000 333 V CB 1.445 33.268 31.823 0.001 0.000 1.060 333 V HN 1.153 nan 8.190 nan 0.000 0.443 334 E N 0.523 120.723 120.200 0.001 0.000 2.232 334 E HA 1.001 5.351 4.350 -0.000 0.000 0.265 334 E C -0.363 176.238 176.600 0.001 0.000 1.001 334 E CA 0.024 56.424 56.400 0.001 0.000 0.870 334 E CB 1.538 31.238 29.700 0.001 0.000 1.175 334 E HN 2.659 nan 8.360 nan 0.000 0.407 335 V N -2.295 117.620 119.914 0.001 0.000 3.187 335 V HA 0.937 5.057 4.120 -0.000 0.000 0.303 335 V C -0.018 176.077 176.094 0.001 0.000 1.529 335 V CA -0.456 61.844 62.300 0.001 0.000 1.042 335 V CB 0.958 32.781 31.823 0.001 0.000 1.089 335 V HN 1.167 nan 8.190 nan 0.000 0.471 336 K N 0.320 120.721 120.400 0.001 0.000 2.123 336 K HA 0.930 5.250 4.320 -0.000 0.000 0.259 336 K C 0.102 176.702 176.600 0.001 0.000 0.960 336 K CA 0.000 56.288 56.287 0.001 0.000 0.872 336 K CB 0.997 33.497 32.500 0.001 0.000 1.079 336 K HN 2.630 nan 8.250 nan 0.000 0.440 337 T N 0.482 115.037 114.554 0.001 0.000 2.832 337 T HA 0.590 4.940 4.350 -0.000 0.000 0.313 337 T C -0.052 174.649 174.700 0.001 0.000 1.035 337 T CA 0.007 62.108 62.100 0.001 0.000 0.950 337 T CB -0.446 68.423 68.868 0.001 0.000 0.984 337 T HN 1.554 nan 8.240 nan 0.000 0.486 338 V N 4.321 124.235 119.914 0.001 0.000 2.326 338 V HA 0.676 4.796 4.120 -0.000 0.000 0.281 338 V C -2.127 173.967 176.094 0.001 0.000 1.015 338 V CA -2.246 60.055 62.300 0.001 0.000 0.823 338 V CB 0.753 32.577 31.823 0.001 0.000 1.009 338 V HN 0.634 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