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_B 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 63.101 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 0.034 120.235 120.200 0.001 0.000 2.367 14 E HA 0.881 5.231 4.350 -0.000 0.000 0.273 14 E C -1.053 175.548 176.600 0.001 0.000 0.903 14 E CA -0.193 56.208 56.400 0.001 0.000 0.764 14 E CB 2.275 31.975 29.700 0.001 0.000 1.252 14 E HN 0.988 nan 8.360 nan 0.000 0.446 15 V N -0.842 119.073 119.914 0.001 0.000 3.167 15 V HA 0.934 5.054 4.120 -0.000 0.000 0.310 15 V C 0.581 176.676 176.094 0.001 0.000 1.207 15 V CA -0.422 61.879 62.300 0.001 0.000 1.059 15 V CB 2.478 34.302 31.823 0.001 0.000 1.079 15 V HN 1.198 nan 8.190 nan 0.000 0.446 16 G N 0.683 109.483 108.800 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 -0.207 174.694 174.900 0.001 0.000 1.200 16 G CA 0.548 45.648 45.100 0.001 0.000 1.364 16 G HN 1.892 nan 8.290 nan 0.000 0.503 17 I N 0.083 120.654 120.570 0.001 0.000 2.720 17 I HA 0.794 4.963 4.170 -0.000 0.000 0.287 17 I C 0.465 176.583 176.117 0.001 0.000 1.090 17 I CA -0.756 60.545 61.300 0.001 0.000 1.384 17 I CB 0.662 38.663 38.000 0.001 0.000 1.420 17 I HN 0.820 nan 8.210 nan 0.000 0.575 18 V N 3.337 123.252 119.914 0.002 0.000 2.540 18 V HA 0.842 4.962 4.120 -0.000 0.000 0.302 18 V C 0.624 176.719 176.094 0.001 0.000 1.035 18 V CA -0.368 61.933 62.300 0.001 0.000 0.873 18 V CB 1.164 32.987 31.823 0.002 0.000 0.992 18 V HN 1.743 nan 8.190 nan 0.000 0.428 19 T N 3.369 117.924 114.554 0.001 0.000 2.738 19 T HA 0.722 5.072 4.350 -0.000 0.000 0.293 19 T C 0.090 174.791 174.700 0.001 0.000 0.913 19 T CA 0.501 62.602 62.100 0.001 0.000 1.103 19 T CB -0.396 68.473 68.868 0.001 0.000 0.880 19 T HN 2.295 nan 8.240 nan 0.000 0.526 20 L N 1.837 123.061 121.223 0.002 0.000 2.410 20 L HA 0.843 5.183 4.340 -0.000 0.000 0.273 20 L C 0.424 177.295 176.870 0.002 0.000 1.152 20 L CA -0.288 54.553 54.840 0.002 0.000 0.855 20 L CB -0.815 41.245 42.059 0.002 0.000 1.129 20 L HN 1.238 nan 8.230 nan 0.000 0.463 21 E N 2.543 122.744 120.200 0.002 0.000 2.340 21 E HA 0.805 5.155 4.350 -0.000 0.000 0.273 21 E C -0.001 176.600 176.600 0.001 0.000 0.891 21 E CA -0.520 55.881 56.400 0.001 0.000 0.757 21 E CB 1.527 31.228 29.700 0.001 0.000 1.231 21 E HN 2.526 nan 8.360 nan 0.000 0.439 22 A N 0.910 123.731 122.820 0.001 0.000 2.491 22 A HA 0.581 4.901 4.320 -0.000 0.000 0.261 22 A C 0.587 178.172 177.584 0.001 0.000 1.101 22 A CA 0.841 52.879 52.037 0.001 0.000 0.772 22 A CB -0.718 18.283 19.000 0.001 0.000 1.043 22 A HN 1.475 nan 8.150 nan 0.000 0.501 23 Q N 0.949 120.750 119.800 0.001 0.000 2.297 23 Q HA 0.738 5.078 4.340 -0.000 0.000 0.268 23 Q C 0.162 176.163 176.000 0.001 0.000 1.045 23 Q CA -0.195 55.608 55.803 0.001 0.000 0.861 23 Q CB 0.717 29.455 28.738 0.001 0.000 1.344 23 Q HN 1.826 nan 8.270 nan 0.000 0.452 24 T N -0.190 114.365 114.554 0.001 0.000 2.817 24 T HA 0.730 5.080 4.350 -0.000 0.000 0.293 24 T C 0.125 174.826 174.700 0.002 0.000 0.964 24 T CA 0.345 62.446 62.100 0.002 0.000 1.085 24 T CB -0.171 68.698 68.868 0.001 0.000 0.921 24 T HN 2.023 nan 8.240 nan 0.000 0.502 25 V N 0.681 120.596 119.914 0.002 0.000 3.147 25 V HA 0.989 5.109 4.120 -0.000 0.000 0.306 25 V C 0.104 176.200 176.094 0.003 0.000 1.209 25 V CA -0.605 61.696 62.300 0.002 0.000 1.023 25 V CB 1.716 33.540 31.823 0.002 0.000 1.059 25 V HN 1.312 nan 8.190 nan 0.000 0.435 26 T N 3.032 117.588 114.554 0.003 0.000 2.821 26 T HA 0.792 5.142 4.350 -0.000 0.000 0.307 26 T C -0.549 174.154 174.700 0.005 0.000 1.034 26 T CA -0.373 61.730 62.100 0.005 0.000 0.953 26 T CB 0.011 68.882 68.868 0.005 0.000 0.968 26 T HN 0.795 nan 8.240 nan 0.000 0.462 27 L N 2.203 123.430 121.223 0.005 0.000 2.303 27 L HA 0.591 4.931 4.340 -0.000 0.000 0.256 27 L C -0.347 176.528 176.870 0.008 0.000 1.034 27 L CA -1.569 53.274 54.840 0.004 0.000 0.832 27 L CB 2.211 44.270 42.059 0.000 0.000 1.403 27 L HN 0.517 nan 8.230 nan 0.000 0.419 28 N N -0.273 118.431 118.700 0.008 0.000 2.492 28 N HA 0.355 5.095 4.740 -0.000 0.000 0.289 28 N C -0.857 174.659 175.510 0.010 0.000 1.133 28 N CA -0.402 52.657 53.050 0.015 0.000 0.961 28 N CB 1.855 40.354 38.487 0.020 0.000 1.186 28 N HN 0.472 nan 8.380 nan 0.000 0.493 29 T N 1.459 116.026 114.554 0.023 0.000 2.817 29 T HA 0.163 4.513 4.350 -0.000 0.000 0.293 29 T C -0.053 174.660 174.700 0.021 0.000 0.964 29 T CA -0.439 61.674 62.100 0.022 0.000 1.085 29 T CB 0.660 69.553 68.868 0.041 0.000 0.921 29 T HN 0.204 nan 8.240 nan 0.000 0.502 30 E N 3.992 124.186 120.200 -0.010 0.000 2.046 30 E HA 0.233 4.583 4.350 -0.000 0.000 0.279 30 E C -0.475 176.162 176.600 0.062 0.000 0.989 30 E CA -0.314 56.065 56.400 -0.035 0.000 0.798 30 E CB 1.035 30.591 29.700 -0.241 0.000 1.086 30 E HN 0.531 nan 8.360 nan 0.000 0.399 31 L N 5.525 126.822 121.223 0.124 0.000 2.255 31 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 31 L C -1.968 175.002 176.870 0.167 0.000 1.046 31 L CA -2.001 52.923 54.840 0.141 0.000 0.816 31 L CB 0.680 42.805 42.059 0.111 0.000 1.197 31 L HN 0.103 nan 8.230 nan 0.000 0.427 32 P HA 0.379 nan 4.420 nan 0.000 0.275 32 P C -0.217 176.989 177.300 -0.156 0.000 1.228 32 P CA 0.063 63.074 63.100 -0.148 0.000 0.786 32 P CB 2.040 33.757 31.700 0.030 0.000 0.927 33 G N 1.413 110.002 108.800 -0.352 0.000 2.451 33 G HA2 0.481 4.441 3.960 -0.000 0.000 0.292 33 G HA3 0.481 4.441 3.960 -0.000 0.000 0.292 33 G C -1.681 173.139 174.900 -0.132 0.000 1.427 33 G CA -0.839 44.183 45.100 -0.131 0.000 0.792 33 G HN 0.437 nan 8.290 nan 0.000 0.498 34 R N -0.313 120.176 120.500 -0.018 0.000 2.740 34 R HA 0.652 4.992 4.340 -0.000 0.000 0.282 34 R C -0.166 176.119 176.300 -0.026 0.000 0.969 34 R CA -0.691 55.411 56.100 0.004 0.000 0.918 34 R CB 1.979 32.322 30.300 0.071 0.000 1.175 34 R HN 0.718 nan 8.270 nan 0.000 0.464 35 T N 0.287 114.813 114.554 -0.047 0.000 2.907 35 T HA 0.379 4.729 4.350 -0.000 0.000 0.298 35 T C -0.090 174.619 174.700 0.016 0.000 1.017 35 T CA -0.703 61.372 62.100 -0.041 0.000 1.118 35 T CB 0.633 69.443 68.868 -0.097 0.000 0.948 35 T HN 0.408 nan 8.240 nan 0.000 0.531 36 N N -0.038 118.706 118.700 0.073 0.000 2.329 36 N HA 0.617 5.357 4.740 -0.000 0.000 0.282 36 N C -0.775 174.829 175.510 0.158 0.000 1.198 36 N CA -0.683 52.424 53.050 0.095 0.000 0.790 36 N CB 1.679 40.217 38.487 0.084 0.000 1.579 36 N HN 0.989 nan 8.380 nan 0.000 0.475 37 A N 0.529 123.425 122.820 0.128 0.000 2.498 37 A HA 0.113 4.433 4.320 -0.000 0.000 0.239 37 A C 0.738 178.485 177.584 0.272 0.000 1.068 37 A CA 0.025 52.155 52.037 0.156 0.000 0.766 37 A CB -0.277 18.784 19.000 0.102 0.000 1.003 37 A HN 0.765 nan 8.150 nan 0.000 0.497 38 F N 1.365 121.372 119.950 0.095 0.000 2.146 38 F HA 0.043 4.570 4.527 -0.000 0.000 0.298 38 F C 1.270 177.179 175.800 0.181 0.000 1.096 38 F CA 2.049 60.103 58.000 0.089 0.000 1.275 38 F CB 0.096 39.025 39.000 -0.118 0.000 1.008 38 F HN 0.622 nan 8.300 nan 0.000 0.480 39 R N 0.109 120.720 120.500 0.185 0.000 2.604 39 R HA 0.512 4.852 4.340 -0.000 0.000 0.270 39 R C -1.873 174.472 176.300 0.074 0.000 1.052 39 R CA -0.573 55.573 56.100 0.077 0.000 0.902 39 R CB 1.569 31.934 30.300 0.108 0.000 1.233 39 R HN 0.054 nan 8.270 nan 0.000 0.455 40 I N 2.350 122.941 120.570 0.036 0.000 2.608 40 I HA 0.692 4.862 4.170 -0.000 0.000 0.295 40 I C -0.600 175.526 176.117 0.014 0.000 1.049 40 I CA -0.903 60.413 61.300 0.027 0.000 1.063 40 I CB 2.209 40.221 38.000 0.020 0.000 1.248 40 I HN 0.732 nan 8.210 nan 0.000 0.424 41 A N 4.545 127.371 122.820 0.010 0.000 2.498 41 A HA 0.757 5.077 4.320 -0.000 0.000 0.298 41 A C -1.209 176.375 177.584 0.001 0.000 1.075 41 A CA -0.589 51.451 52.037 0.004 0.000 0.714 41 A CB 1.840 20.842 19.000 0.003 0.000 1.299 41 A HN 0.724 nan 8.150 nan 0.000 0.407 42 E N 0.005 120.207 120.200 0.003 0.000 2.207 42 E HA 0.561 4.911 4.350 -0.000 0.000 0.270 42 E C -1.223 175.383 176.600 0.010 0.000 0.927 42 E CA -0.804 55.600 56.400 0.006 0.000 0.799 42 E CB 2.260 31.963 29.700 0.004 0.000 1.172 42 E HN 0.405 nan 8.360 nan 0.000 0.404 43 V N 3.078 123.005 119.914 0.022 0.000 2.370 43 V HA 0.510 4.630 4.120 -0.000 0.000 0.283 43 V C -0.100 176.009 176.094 0.025 0.000 1.023 43 V CA -0.619 61.706 62.300 0.042 0.000 0.857 43 V CB 0.936 32.816 31.823 0.095 0.000 0.985 43 V HN 0.603 nan 8.190 nan 0.000 0.443 44 R N 4.682 125.186 120.500 0.008 0.000 2.771 44 R HA 0.599 4.939 4.340 -0.000 0.000 0.274 44 R C -2.859 173.415 176.300 -0.045 0.000 0.987 44 R CA -1.638 54.445 56.100 -0.029 0.000 0.908 44 R CB 2.856 33.137 30.300 -0.032 0.000 1.213 44 R HN 0.504 nan 8.270 nan 0.000 0.468 45 P HA 0.158 nan 4.420 nan 0.000 0.281 45 P C -0.958 176.261 177.300 -0.136 0.000 1.249 45 P CA -0.341 62.707 63.100 -0.088 0.000 0.810 45 P CB 1.209 32.854 31.700 -0.092 0.000 1.008 46 Q N 0.155 119.829 119.800 -0.210 0.000 2.112 46 Q HA 0.293 4.633 4.340 -0.000 0.000 0.222 46 Q C -0.018 175.749 176.000 -0.388 0.000 0.798 46 Q CA -0.240 55.318 55.803 -0.410 0.000 1.060 46 Q CB 1.072 29.296 28.738 -0.857 0.000 1.184 46 Q HN 0.410 nan 8.270 nan 0.000 0.475 47 V N -3.053 116.742 119.914 -0.199 0.000 3.120 47 V HA 0.563 4.683 4.120 -0.000 0.000 0.303 47 V C -1.195 174.908 176.094 0.015 0.000 1.238 47 V CA -1.298 60.936 62.300 -0.109 0.000 1.008 47 V CB 2.048 33.728 31.823 -0.237 0.000 1.064 47 V HN -0.005 nan 8.190 nan 0.000 0.434 48 N N 1.159 119.938 118.700 0.131 0.000 2.524 48 N HA 0.861 5.601 4.740 -0.000 0.000 0.283 48 N C 0.233 175.852 175.510 0.180 0.000 1.142 48 N CA 0.754 53.871 53.050 0.112 0.000 0.984 48 N CB 1.755 40.290 38.487 0.080 0.000 1.155 48 N HN 1.484 nan 8.380 nan 0.000 0.467 49 G N -0.103 108.755 108.800 0.097 0.000 2.317 49 G HA2 0.224 4.184 3.960 -0.000 0.000 0.293 49 G HA3 0.224 4.184 3.960 -0.000 0.000 0.293 49 G C -1.788 173.142 174.900 0.049 0.000 1.287 49 G CA -0.624 44.536 45.100 0.099 0.000 0.850 49 G HN 0.309 nan 8.290 nan 0.000 0.515 50 I N 1.132 121.733 120.570 0.051 0.000 2.412 50 I HA 0.398 4.568 4.170 -0.000 0.000 0.296 50 I C 0.222 176.365 176.117 0.043 0.000 0.987 50 I CA -1.050 60.270 61.300 0.033 0.000 1.180 50 I CB 1.528 39.544 38.000 0.026 0.000 1.340 50 I HN 0.296 nan 8.210 nan 0.000 0.455 51 I N 6.648 127.237 120.570 0.032 0.000 2.517 51 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 51 I C 1.263 177.423 176.117 0.071 0.000 1.106 51 I CA 0.338 61.672 61.300 0.056 0.000 1.402 51 I CB 0.728 38.759 38.000 0.053 0.000 1.399 51 I HN 0.524 nan 8.210 nan 0.000 0.535 52 L N 6.040 127.315 121.223 0.086 0.000 2.116 52 L HA 0.063 4.403 4.340 -0.000 0.000 0.200 52 L C 0.852 177.766 176.870 0.073 0.000 1.084 52 L CA 1.001 55.883 54.840 0.069 0.000 0.766 52 L CB 0.078 42.177 42.059 0.067 0.000 0.930 52 L HN 0.542 nan 8.230 nan 0.000 0.453 53 K N -0.367 120.090 120.400 0.096 0.000 2.435 53 K HA 0.361 4.681 4.320 -0.000 0.000 0.251 53 K C -0.654 176.017 176.600 0.119 0.000 0.954 53 K CA -0.672 55.661 56.287 0.077 0.000 0.820 53 K CB 2.551 35.078 32.500 0.045 0.000 1.292 53 K HN -0.130 nan 8.250 nan 0.000 0.436 54 R N 3.217 123.735 120.500 0.030 0.000 2.505 54 R HA 0.150 4.490 4.340 -0.000 0.000 0.284 54 R C -0.676 175.484 176.300 -0.233 0.000 1.324 54 R CA -0.543 55.491 56.100 -0.110 0.000 1.432 54 R CB -0.072 30.135 30.300 -0.155 0.000 1.107 54 R HN 0.409 nan 8.270 nan 0.000 0.587 55 L N 4.077 125.240 121.223 -0.101 0.000 2.650 55 L HA 0.309 4.649 4.340 -0.000 0.000 0.239 55 L C -0.467 176.429 176.870 0.044 0.000 1.412 55 L CA -0.022 54.791 54.840 -0.045 0.000 1.219 55 L CB -1.447 40.616 42.059 0.006 0.000 1.534 55 L HN 0.334 nan 8.230 nan 0.000 0.430 56 F N -2.190 117.670 119.950 -0.150 0.000 2.688 56 F HA 0.557 5.084 4.527 0.000 0.000 0.308 56 F C -0.532 175.212 175.800 -0.094 0.000 1.117 56 F CA -1.536 56.390 58.000 -0.124 0.000 0.976 56 F CB 1.292 40.195 39.000 -0.162 0.000 1.291 56 F HN -0.060 nan 8.300 nan 0.000 0.439 57 K N 2.999 123.450 120.400 0.085 0.000 2.312 57 K HA 0.197 4.517 4.320 -0.000 0.000 0.287 57 K C -0.378 176.291 176.600 0.116 0.000 1.062 57 K CA -0.269 56.016 56.287 -0.003 0.000 0.934 57 K CB 0.663 33.176 32.500 0.023 0.000 1.027 57 K HN 0.828 nan 8.250 nan 0.000 0.478 58 E N 2.253 122.449 120.200 -0.007 0.000 2.480 58 E HA -0.041 4.309 4.350 -0.000 0.000 0.258 58 E C 0.707 177.373 176.600 0.110 0.000 0.984 58 E CA 0.911 57.383 56.400 0.119 0.000 0.930 58 E CB 0.310 30.029 29.700 0.032 0.000 0.936 58 E HN 0.979 nan 8.360 nan 0.000 0.466 59 G N 2.685 111.567 108.800 0.137 0.000 2.175 59 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 59 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 59 G C 0.447 175.388 174.900 0.068 0.000 0.982 59 G CA 0.351 45.499 45.100 0.080 0.000 0.641 59 G HN 0.652 nan 8.290 nan 0.000 0.527 60 S N -0.609 115.147 115.700 0.094 0.000 2.607 60 S HA 0.682 5.152 4.470 -0.000 0.000 0.272 60 S C -0.458 174.163 174.600 0.036 0.000 1.166 60 S CA -0.339 57.900 58.200 0.065 0.000 1.021 60 S CB 1.716 64.966 63.200 0.083 0.000 1.113 60 S HN 0.117 nan 8.310 nan 0.000 0.531 61 D N 0.847 121.259 120.400 0.021 0.000 2.308 61 D HA 0.534 5.174 4.640 -0.000 0.000 0.242 61 D C -0.528 175.765 176.300 -0.012 0.000 1.059 61 D CA -0.283 53.716 54.000 -0.001 0.000 0.830 61 D CB 1.883 42.682 40.800 -0.002 0.000 1.161 61 D HN 0.575 nan 8.370 nan 0.000 0.494 62 V N -0.584 119.308 119.914 -0.037 0.000 2.864 62 V HA 0.613 4.733 4.120 -0.000 0.000 0.314 62 V C -0.266 175.803 176.094 -0.042 0.000 1.073 62 V CA -0.938 61.331 62.300 -0.052 0.000 0.956 62 V CB 2.298 34.052 31.823 -0.115 0.000 1.023 62 V HN 0.234 nan 8.190 nan 0.000 0.435 63 K N 2.199 122.579 120.400 -0.034 0.000 2.138 63 K HA 0.762 5.082 4.320 -0.000 0.000 0.263 63 K C 0.105 176.689 176.600 -0.027 0.000 0.965 63 K CA -0.284 55.988 56.287 -0.025 0.000 0.868 63 K CB 1.928 34.417 32.500 -0.018 0.000 1.083 63 K HN 1.108 nan 8.250 nan 0.000 0.443 64 A N 1.363 124.171 122.820 -0.020 0.000 2.567 64 A HA 0.345 4.665 4.320 -0.000 0.000 0.240 64 A C 1.195 178.769 177.584 -0.016 0.000 1.053 64 A CA 1.139 53.166 52.037 -0.017 0.000 0.755 64 A CB -0.760 18.236 19.000 -0.006 0.000 0.978 64 A HN 0.975 nan 8.150 nan 0.000 0.507 65 G N 0.798 109.587 108.800 -0.018 0.000 2.195 65 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.224 65 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.224 65 G C 0.353 175.243 174.900 -0.017 0.000 0.990 65 G CA 0.363 45.453 45.100 -0.017 0.000 0.639 65 G HN 1.081 nan 8.290 nan 0.000 0.514 66 Q N 0.831 120.617 119.800 -0.023 0.000 2.296 66 Q HA 0.406 4.746 4.340 -0.000 0.000 0.262 66 Q C 0.621 176.611 176.000 -0.018 0.000 0.981 66 Q CA -0.262 55.528 55.803 -0.022 0.000 0.905 66 Q CB 0.444 29.163 28.738 -0.032 0.000 1.186 66 Q HN 0.532 nan 8.270 nan 0.000 0.399 67 Q N 3.902 123.701 119.800 -0.002 0.000 2.274 67 Q HA -0.008 4.332 4.340 -0.000 0.000 0.280 67 Q C -0.206 175.801 176.000 0.013 0.000 1.047 67 Q CA 0.259 56.072 55.803 0.018 0.000 0.907 67 Q CB 0.574 29.328 28.738 0.027 0.000 1.171 67 Q HN 0.830 nan 8.270 nan 0.000 0.381 68 L N 3.515 124.747 121.223 0.016 0.000 2.500 68 L HA 0.233 4.573 4.340 -0.000 0.000 0.219 68 L C -0.196 176.596 176.870 -0.130 0.000 1.057 68 L CA 0.085 54.886 54.840 -0.065 0.000 0.854 68 L CB 0.277 42.204 42.059 -0.220 0.000 1.078 68 L HN 0.660 nan 8.230 nan 0.000 0.480 69 Y N -0.875 119.512 120.300 0.145 0.000 2.638 69 Y HA 0.526 5.076 4.550 -0.000 0.000 0.339 69 Y C -0.474 175.473 175.900 0.079 0.000 1.084 69 Y CA -1.050 57.126 58.100 0.127 0.000 1.068 69 Y CB 1.637 40.169 38.460 0.120 0.000 1.294 69 Y HN -0.208 nan 8.280 nan 0.000 0.480 70 Q N 1.736 121.694 119.800 0.264 0.000 2.294 70 Q HA 0.517 4.857 4.340 -0.000 0.000 0.264 70 Q C -1.937 174.146 176.000 0.139 0.000 0.992 70 Q CA -0.121 55.776 55.803 0.156 0.000 0.747 70 Q CB 1.006 29.809 28.738 0.109 0.000 1.262 70 Q HN 0.643 nan 8.270 nan 0.000 0.452 71 I N 2.731 123.371 120.570 0.118 0.000 2.395 71 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 71 I C 0.228 176.419 176.117 0.123 0.000 1.023 71 I CA -0.675 60.691 61.300 0.109 0.000 1.350 71 I CB 0.976 39.038 38.000 0.103 0.000 1.409 71 I HN 0.674 nan 8.210 nan 0.000 0.507 72 D N 9.593 130.058 120.400 0.109 0.000 2.554 72 D HA -0.054 4.586 4.640 -0.000 0.000 0.251 72 D C -1.441 174.950 176.300 0.150 0.000 1.213 72 D CA -0.954 53.106 54.000 0.100 0.000 0.900 72 D CB 0.845 41.684 40.800 0.067 0.000 1.135 72 D HN 0.306 nan 8.370 nan 0.000 0.522 73 P HA 0.083 nan 4.420 nan 0.000 0.257 73 P C 0.956 178.345 177.300 0.149 0.000 1.281 73 P CA 0.013 63.236 63.100 0.204 0.000 0.826 73 P CB 0.365 32.148 31.700 0.138 0.000 1.237 74 A N 1.406 124.274 122.820 0.080 0.000 1.881 74 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 74 A C 2.207 179.804 177.584 0.021 0.000 1.215 74 A CA 3.040 55.101 52.037 0.041 0.000 0.648 74 A CB -1.875 17.133 19.000 0.015 0.000 0.832 74 A HN 0.293 nan 8.150 nan 0.000 0.455 75 T N -2.005 112.517 114.554 -0.052 0.000 2.896 75 T HA -0.030 4.320 4.350 -0.000 0.000 0.263 75 T C 1.781 176.449 174.700 -0.054 0.000 1.050 75 T CA 1.366 63.403 62.100 -0.104 0.000 1.140 75 T CB -0.427 68.305 68.868 -0.228 0.000 0.877 75 T HN 0.458 nan 8.240 nan 0.000 0.457 76 Y N 1.883 122.211 120.300 0.047 0.000 2.145 76 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 76 Y C 2.708 178.661 175.900 0.088 0.000 1.145 76 Y CA 1.070 59.205 58.100 0.058 0.000 1.148 76 Y CB -0.625 37.860 38.460 0.041 0.000 0.981 76 Y HN 0.194 nan 8.280 nan 0.000 0.507 77 E N 0.470 120.815 120.200 0.241 0.000 2.110 77 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 77 E C 2.199 178.912 176.600 0.188 0.000 0.988 77 E CA 1.431 57.952 56.400 0.201 0.000 0.804 77 E CB -0.445 29.340 29.700 0.141 0.000 0.745 77 E HN 0.320 nan 8.360 nan 0.000 0.458 78 A N 0.832 123.725 122.820 0.122 0.000 1.873 78 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 78 A C 1.963 179.596 177.584 0.082 0.000 1.186 78 A CA 1.774 53.857 52.037 0.076 0.000 0.616 78 A CB -0.741 18.280 19.000 0.034 0.000 0.823 78 A HN 0.298 nan 8.150 nan 0.000 0.442 79 D N -1.564 118.897 120.400 0.101 0.000 2.144 79 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 79 D C 1.667 178.053 176.300 0.143 0.000 0.984 79 D CA 1.568 55.629 54.000 0.102 0.000 0.834 79 D CB -0.445 40.424 40.800 0.115 0.000 0.955 79 D HN 0.588 nan 8.370 nan 0.000 0.465 80 Y N 1.858 122.195 120.300 0.062 0.000 2.145 80 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 80 Y C 2.228 178.146 175.900 0.031 0.000 1.145 80 Y CA 1.508 59.637 58.100 0.048 0.000 1.148 80 Y CB -0.250 38.242 38.460 0.055 0.000 0.981 80 Y HN -0.153 nan 8.280 nan 0.000 0.507 81 Q N -0.273 119.487 119.800 -0.066 0.000 2.124 81 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 81 Q C 2.616 178.531 176.000 -0.142 0.000 0.977 81 Q CA 1.549 57.247 55.803 -0.175 0.000 0.850 81 Q CB -0.916 27.801 28.738 -0.035 0.000 0.901 81 Q HN 0.498 nan 8.270 nan 0.000 0.429 82 S N 0.445 116.108 115.700 -0.062 0.000 2.348 82 S HA -0.155 4.315 4.470 -0.000 0.000 0.221 82 S C 1.990 176.551 174.600 -0.065 0.000 1.033 82 S CA 1.410 59.583 58.200 -0.044 0.000 1.010 82 S CB -0.199 62.995 63.200 -0.009 0.000 0.891 82 S HN 0.423 nan 8.310 nan 0.000 0.442 83 A N 1.115 123.898 122.820 -0.062 0.000 1.859 83 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 83 A C 2.163 179.681 177.584 -0.110 0.000 1.198 83 A CA 2.092 54.093 52.037 -0.060 0.000 0.629 83 A CB -1.186 17.806 19.000 -0.014 0.000 0.830 83 A HN 0.745 nan 8.150 nan 0.000 0.446 84 Q N -0.875 118.792 119.800 -0.222 0.000 2.152 84 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 84 Q C 2.431 178.357 176.000 -0.123 0.000 0.985 84 Q CA 1.425 57.097 55.803 -0.218 0.000 0.863 84 Q CB -0.447 28.062 28.738 -0.381 0.000 0.904 84 Q HN 0.726 nan 8.270 nan 0.000 0.422 85 A N 1.477 124.232 122.820 -0.109 0.000 1.865 85 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 85 A C 1.825 179.383 177.584 -0.044 0.000 1.191 85 A CA 1.893 53.891 52.037 -0.065 0.000 0.623 85 A CB -0.909 18.059 19.000 -0.054 0.000 0.826 85 A HN 0.460 nan 8.150 nan 0.000 0.444 86 N N -0.244 118.431 118.700 -0.043 0.000 2.043 86 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 86 N C 1.619 177.119 175.510 -0.015 0.000 1.037 86 N CA 1.923 54.956 53.050 -0.028 0.000 0.851 86 N CB -0.398 38.072 38.487 -0.028 0.000 1.027 86 N HN 0.325 nan 8.380 nan 0.000 0.422 87 L N 0.734 121.944 121.223 -0.022 0.000 1.990 87 L HA -0.053 4.287 4.340 -0.000 0.000 0.213 87 L C 2.222 179.120 176.870 0.047 0.000 1.072 87 L CA 2.356 57.201 54.840 0.008 0.000 0.755 87 L CB -1.521 40.528 42.059 -0.018 0.000 0.889 87 L HN 0.286 nan 8.230 nan 0.000 0.432 88 A N -1.169 121.659 122.820 0.013 0.000 1.940 88 A HA -0.329 3.991 4.320 -0.000 0.000 0.221 88 A C 2.525 180.118 177.584 0.015 0.000 1.190 88 A CA 2.606 54.652 52.037 0.015 0.000 0.647 88 A CB -1.377 17.617 19.000 -0.010 0.000 0.821 88 A HN 0.678 nan 8.150 nan 0.000 0.457 89 S N -0.811 114.891 115.700 0.004 0.000 2.336 89 S HA -0.186 4.284 4.470 -0.000 0.000 0.214 89 S C 2.337 176.934 174.600 -0.005 0.000 1.032 89 S CA 2.860 61.056 58.200 -0.007 0.000 1.001 89 S CB -1.107 62.084 63.200 -0.015 0.000 0.953 89 S HN 0.891 nan 8.310 nan 0.000 0.430 90 T N 0.235 114.798 114.554 0.016 0.000 2.685 90 T HA -0.289 4.061 4.350 -0.000 0.000 0.268 90 T C 2.014 176.752 174.700 0.062 0.000 1.034 90 T CA 2.020 64.138 62.100 0.031 0.000 1.149 90 T CB -1.107 67.805 68.868 0.073 0.000 0.860 90 T HN 0.648 nan 8.240 nan 0.000 0.449 91 Q N 0.852 120.747 119.800 0.159 0.000 2.045 91 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 91 Q C 2.545 178.477 176.000 -0.113 0.000 0.991 91 Q CA 2.067 57.894 55.803 0.040 0.000 0.851 91 Q CB -0.274 28.556 28.738 0.154 0.000 0.911 91 Q HN 0.632 nan 8.270 nan 0.000 0.418 92 E N 0.347 120.516 120.200 -0.050 0.000 2.033 92 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 92 E C 1.978 178.529 176.600 -0.082 0.000 1.011 92 E CA 2.011 58.376 56.400 -0.057 0.000 0.815 92 E CB -0.308 29.372 29.700 -0.033 0.000 0.755 92 E HN 0.446 nan 8.360 nan 0.000 0.451 93 Q N 0.685 120.420 119.800 -0.109 0.000 2.118 93 Q HA -0.225 4.115 4.340 -0.000 0.000 0.211 93 Q C 1.922 177.775 176.000 -0.245 0.000 0.998 93 Q CA 2.951 58.627 55.803 -0.210 0.000 0.872 93 Q CB -0.752 27.841 28.738 -0.241 0.000 0.925 93 Q HN 0.310 nan 8.270 nan 0.000 0.414 94 A N 0.056 122.771 122.820 -0.174 0.000 1.835 94 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 94 A C 2.059 179.667 177.584 0.039 0.000 1.199 94 A CA 1.792 53.772 52.037 -0.096 0.000 0.615 94 A CB -0.939 17.932 19.000 -0.215 0.000 0.838 94 A HN 0.618 nan 8.150 nan 0.000 0.444 95 Q N -1.009 118.750 119.800 -0.068 0.000 2.197 95 Q HA -0.283 4.057 4.340 -0.000 0.000 0.211 95 Q C 2.327 178.353 176.000 0.042 0.000 0.993 95 Q CA 2.088 57.877 55.803 -0.024 0.000 0.883 95 Q CB -0.246 28.450 28.738 -0.071 0.000 0.916 95 Q HN 0.674 nan 8.270 nan 0.000 0.418 96 R N -0.515 120.020 120.500 0.058 0.000 2.055 96 R HA -0.149 4.191 4.340 -0.000 0.000 0.228 96 R C 1.882 178.321 176.300 0.230 0.000 1.143 96 R CA 1.191 57.357 56.100 0.111 0.000 0.945 96 R CB -0.181 30.182 30.300 0.105 0.000 0.841 96 R HN 0.224 nan 8.270 nan 0.000 0.429 97 Y N 1.410 121.757 120.300 0.078 0.000 2.298 97 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 97 Y C 2.167 178.115 175.900 0.081 0.000 1.164 97 Y CA 1.177 59.358 58.100 0.136 0.000 1.229 97 Y CB -0.354 38.255 38.460 0.248 0.000 0.977 97 Y HN 0.124 nan 8.280 nan 0.000 0.538 98 K N -0.010 120.504 120.400 0.191 0.000 2.283 98 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 98 K C 1.488 177.962 176.600 -0.210 0.000 1.048 98 K CA 0.797 56.932 56.287 -0.253 0.000 0.948 98 K CB -0.152 32.303 32.500 -0.075 0.000 0.742 98 K HN 0.323 nan 8.250 nan 0.000 0.458 99 L N 0.448 121.630 121.223 -0.067 0.000 2.554 99 L HA 0.045 4.385 4.340 -0.000 0.000 0.225 99 L C 1.775 178.606 176.870 -0.065 0.000 1.104 99 L CA 0.014 54.815 54.840 -0.066 0.000 0.866 99 L CB 0.037 42.080 42.059 -0.026 0.000 1.047 99 L HN 0.140 nan 8.230 nan 0.000 0.468 100 L N -0.318 120.868 121.223 -0.062 0.000 2.162 100 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 100 L C 2.574 179.375 176.870 -0.116 0.000 1.086 100 L CA 0.674 55.463 54.840 -0.085 0.000 0.778 100 L CB -0.339 41.650 42.059 -0.117 0.000 0.928 100 L HN 0.187 nan 8.230 nan 0.000 0.446 101 V N -2.233 117.592 119.914 -0.148 0.000 2.427 101 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 101 V C 2.685 178.705 176.094 -0.123 0.000 1.051 101 V CA 1.331 63.547 62.300 -0.139 0.000 1.048 101 V CB -1.395 30.318 31.823 -0.183 0.000 0.666 101 V HN 0.297 nan 8.190 nan 0.000 0.456 102 A N 0.238 122.974 122.820 -0.139 0.000 2.084 102 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 102 A C 1.570 179.110 177.584 -0.073 0.000 1.161 102 A CA 2.126 54.100 52.037 -0.105 0.000 0.653 102 A CB -0.555 18.384 19.000 -0.101 0.000 0.802 102 A HN 0.659 nan 8.150 nan 0.000 0.457 103 D N -1.020 119.339 120.400 -0.070 0.000 2.696 103 D HA 0.176 4.816 4.640 -0.000 0.000 0.269 103 D C 0.060 176.329 176.300 -0.052 0.000 1.319 103 D CA -0.009 53.959 54.000 -0.053 0.000 0.826 103 D CB 0.413 41.187 40.800 -0.044 0.000 1.086 103 D HN 0.304 nan 8.370 nan 0.000 0.481 104 Q N -0.789 118.975 119.800 -0.059 0.000 2.264 104 Q HA -0.300 4.040 4.340 -0.000 0.000 0.207 104 Q C 1.415 177.378 176.000 -0.061 0.000 0.702 104 Q CA 1.188 56.959 55.803 -0.054 0.000 1.411 104 Q CB -2.095 26.619 28.738 -0.039 0.000 1.717 104 Q HN 0.461 nan 8.270 nan 0.000 0.683 105 A N 0.120 122.898 122.820 -0.070 0.000 2.186 105 A HA 0.160 4.480 4.320 -0.000 0.000 0.219 105 A C 1.092 178.608 177.584 -0.114 0.000 1.159 105 A CA 1.465 53.455 52.037 -0.078 0.000 0.680 105 A CB 0.304 19.261 19.000 -0.072 0.000 0.787 105 A HN 0.349 nan 8.150 nan 0.000 0.467 106 V N -0.406 119.428 119.914 -0.133 0.000 2.969 106 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 106 V C -0.007 176.021 176.094 -0.111 0.000 1.192 106 V CA -0.291 61.902 62.300 -0.178 0.000 0.962 106 V CB 2.123 33.723 31.823 -0.372 0.000 1.045 106 V HN 0.601 nan 8.190 nan 0.000 0.428 107 S N 4.897 120.550 115.700 -0.079 0.000 2.573 107 S HA 0.220 4.690 4.470 -0.000 0.000 0.277 107 S C 0.900 175.509 174.600 0.016 0.000 1.346 107 S CA 0.201 58.385 58.200 -0.026 0.000 1.034 107 S CB 0.786 63.979 63.200 -0.011 0.000 0.879 107 S HN 0.840 nan 8.310 nan 0.000 0.528 108 K N 0.525 120.948 120.400 0.039 0.000 2.147 108 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 108 K C 2.298 178.968 176.600 0.117 0.000 1.049 108 K CA 1.457 57.801 56.287 0.096 0.000 0.936 108 K CB -0.236 32.307 32.500 0.072 0.000 0.722 108 K HN 0.699 nan 8.250 nan 0.000 0.446 109 Q N 1.629 121.471 119.800 0.069 0.000 2.020 109 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 109 Q C 1.854 177.900 176.000 0.077 0.000 0.982 109 Q CA 1.814 57.653 55.803 0.059 0.000 0.838 109 Q CB -0.131 28.630 28.738 0.039 0.000 0.899 109 Q HN 0.303 nan 8.270 nan 0.000 0.423 110 Q N -1.255 118.594 119.800 0.080 0.000 2.030 110 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 110 Q C 1.962 178.107 176.000 0.242 0.000 0.986 110 Q CA 1.772 57.653 55.803 0.131 0.000 0.843 110 Q CB -0.481 28.270 28.738 0.022 0.000 0.904 110 Q HN 0.541 nan 8.270 nan 0.000 0.420 111 Y N 0.909 121.278 120.300 0.115 0.000 2.256 111 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 111 Y C 1.990 177.975 175.900 0.143 0.000 1.155 111 Y CA 1.084 59.298 58.100 0.189 0.000 1.203 111 Y CB -0.411 38.099 38.460 0.083 0.000 0.980 111 Y HN 0.107 nan 8.280 nan 0.000 0.530 112 A N 0.366 123.156 122.820 -0.051 0.000 1.832 112 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 112 A C 2.076 179.586 177.584 -0.123 0.000 1.200 112 A CA 1.813 53.773 52.037 -0.128 0.000 0.610 112 A CB -1.039 17.963 19.000 0.003 0.000 0.842 112 A HN 0.515 nan 8.150 nan 0.000 0.444 113 D N 0.321 120.706 120.400 -0.026 0.000 2.172 113 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 113 D C 2.161 178.437 176.300 -0.039 0.000 0.999 113 D CA 1.637 55.631 54.000 -0.010 0.000 0.856 113 D CB -0.434 40.387 40.800 0.035 0.000 0.934 113 D HN 0.451 nan 8.370 nan 0.000 0.453 114 A N 1.676 124.466 122.820 -0.050 0.000 1.824 114 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 114 A C 2.018 179.521 177.584 -0.135 0.000 1.209 114 A CA 1.622 53.595 52.037 -0.107 0.000 0.614 114 A CB -0.959 17.991 19.000 -0.083 0.000 0.852 114 A HN 0.188 nan 8.150 nan 0.000 0.447 115 N N 0.524 119.044 118.700 -0.301 0.000 2.334 115 N HA -0.172 4.568 4.740 -0.000 0.000 0.187 115 N C 1.732 177.227 175.510 -0.024 0.000 1.016 115 N CA 1.448 54.383 53.050 -0.191 0.000 0.879 115 N CB -0.264 37.960 38.487 -0.439 0.000 0.965 115 N HN 0.438 nan 8.380 nan 0.000 0.438 116 A N 0.849 123.628 122.820 -0.068 0.000 1.841 116 A HA 0.051 4.371 4.320 -0.000 0.000 0.214 116 A C 2.454 180.031 177.584 -0.011 0.000 1.195 116 A CA 1.869 53.888 52.037 -0.030 0.000 0.611 116 A CB -1.139 17.840 19.000 -0.034 0.000 0.835 116 A HN 0.380 nan 8.150 nan 0.000 0.443 117 A N -1.459 121.356 122.820 -0.009 0.000 1.940 117 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 117 A C 2.138 179.730 177.584 0.013 0.000 1.176 117 A CA 1.848 53.881 52.037 -0.006 0.000 0.631 117 A CB -0.906 18.087 19.000 -0.012 0.000 0.814 117 A HN 0.841 nan 8.150 nan 0.000 0.446 118 Y N 0.630 120.887 120.300 -0.072 0.000 2.165 118 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 118 Y C 1.864 177.741 175.900 -0.038 0.000 1.155 118 Y CA 1.920 59.986 58.100 -0.057 0.000 1.164 118 Y CB -0.408 38.016 38.460 -0.061 0.000 0.978 118 Y HN 0.227 nan 8.280 nan 0.000 0.513 119 L N -0.055 121.036 121.223 -0.221 0.000 2.027 119 L HA -0.249 4.091 4.340 -0.000 0.000 0.206 119 L C 2.613 179.351 176.870 -0.220 0.000 1.074 119 L CA 1.653 56.316 54.840 -0.295 0.000 0.745 119 L CB -0.730 41.271 42.059 -0.096 0.000 0.898 119 L HN 0.275 nan 8.230 nan 0.000 0.433 120 Q N -0.401 119.324 119.800 -0.125 0.000 2.077 120 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 120 Q C 2.395 178.334 176.000 -0.102 0.000 0.989 120 Q CA 1.971 57.722 55.803 -0.087 0.000 0.853 120 Q CB -0.236 28.471 28.738 -0.051 0.000 0.907 120 Q HN 0.456 nan 8.270 nan 0.000 0.418 121 S N 1.054 116.679 115.700 -0.126 0.000 2.354 121 S HA -0.202 4.268 4.470 -0.000 0.000 0.219 121 S C 1.813 176.327 174.600 -0.143 0.000 1.035 121 S CA 1.376 59.508 58.200 -0.112 0.000 1.037 121 S CB -0.332 62.812 63.200 -0.093 0.000 0.956 121 S HN 0.290 nan 8.310 nan 0.000 0.428 122 K N 1.245 121.482 120.400 -0.271 0.000 2.144 122 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 122 K C 2.123 178.644 176.600 -0.132 0.000 1.047 122 K CA 1.393 57.531 56.287 -0.249 0.000 0.927 122 K CB -0.388 31.843 32.500 -0.449 0.000 0.716 122 K HN 0.334 nan 8.250 nan 0.000 0.454 123 A N 0.790 123.535 122.820 -0.126 0.000 1.845 123 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 123 A C 2.362 179.930 177.584 -0.027 0.000 1.195 123 A CA 2.036 54.035 52.037 -0.065 0.000 0.616 123 A CB -1.137 17.828 19.000 -0.060 0.000 0.832 123 A HN 0.482 nan 8.150 nan 0.000 0.443 124 A N -0.601 122.203 122.820 -0.026 0.000 1.917 124 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 124 A C 2.264 179.872 177.584 0.041 0.000 1.182 124 A CA 2.154 54.195 52.037 0.007 0.000 0.633 124 A CB -1.163 17.836 19.000 -0.002 0.000 0.819 124 A HN 0.470 nan 8.150 nan 0.000 0.448 125 V N 0.027 119.958 119.914 0.029 0.000 2.287 125 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 125 V C 2.638 178.818 176.094 0.145 0.000 1.053 125 V CA 2.509 64.863 62.300 0.091 0.000 1.027 125 V CB -0.799 31.048 31.823 0.040 0.000 0.646 125 V HN 0.737 nan 8.190 nan 0.000 0.447 126 E N 0.406 120.649 120.200 0.072 0.000 2.085 126 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 126 E C 2.126 178.755 176.600 0.048 0.000 0.994 126 E CA 1.893 58.325 56.400 0.054 0.000 0.801 126 E CB -0.373 29.338 29.700 0.018 0.000 0.743 126 E HN 0.607 nan 8.360 nan 0.000 0.453 127 Q N -0.301 119.531 119.800 0.053 0.000 2.172 127 Q HA 0.063 4.403 4.340 -0.000 0.000 0.200 127 Q C 1.901 177.946 176.000 0.075 0.000 0.964 127 Q CA 1.777 57.613 55.803 0.055 0.000 0.855 127 Q CB -0.522 28.246 28.738 0.050 0.000 0.918 127 Q HN 0.316 nan 8.270 nan 0.000 0.444 128 A N 0.592 123.484 122.820 0.120 0.000 1.873 128 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 128 A C 2.151 179.768 177.584 0.055 0.000 1.186 128 A CA 1.518 53.659 52.037 0.173 0.000 0.616 128 A CB -0.687 18.503 19.000 0.316 0.000 0.823 128 A HN 0.418 nan 8.150 nan 0.000 0.442 129 R N -0.131 120.368 120.500 -0.002 0.000 2.094 129 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 129 R C 2.002 178.160 176.300 -0.237 0.000 1.137 129 R CA 2.163 58.073 56.100 -0.316 0.000 0.943 129 R CB -0.514 29.695 30.300 -0.151 0.000 0.850 129 R HN 0.575 nan 8.270 nan 0.000 0.433 130 I N 1.198 121.699 120.570 -0.116 0.000 2.163 130 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 130 I C 1.938 178.024 176.117 -0.051 0.000 1.085 130 I CA 1.298 62.532 61.300 -0.111 0.000 1.347 130 I CB -0.539 37.466 38.000 0.009 0.000 1.044 130 I HN 0.285 nan 8.210 nan 0.000 0.408 131 N N 0.763 119.458 118.700 -0.008 0.000 2.166 131 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 131 N C 1.830 177.154 175.510 -0.309 0.000 1.019 131 N CA 1.087 54.079 53.050 -0.097 0.000 0.856 131 N CB -0.398 38.021 38.487 -0.113 0.000 0.993 131 N HN 0.210 nan 8.380 nan 0.000 0.426 132 L N 1.975 123.060 121.223 -0.230 0.000 2.017 132 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 132 L C 2.338 179.084 176.870 -0.206 0.000 1.073 132 L CA 1.552 56.266 54.840 -0.210 0.000 0.745 132 L CB -0.779 41.148 42.059 -0.219 0.000 0.894 132 L HN 0.047 nan 8.230 nan 0.000 0.432 133 R N -1.783 118.568 120.500 -0.248 0.000 2.105 133 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 133 R C 2.105 178.268 176.300 -0.228 0.000 1.135 133 R CA 1.786 57.727 56.100 -0.265 0.000 0.967 133 R CB -0.417 29.661 30.300 -0.371 0.000 0.861 133 R HN 0.410 nan 8.270 nan 0.000 0.442 134 Y N 0.282 120.476 120.300 -0.178 0.000 2.616 134 Y HA -0.100 4.450 4.550 -0.000 0.000 0.296 134 Y C 2.359 178.172 175.900 -0.145 0.000 1.154 134 Y CA 1.455 59.463 58.100 -0.153 0.000 1.325 134 Y CB -0.219 38.136 38.460 -0.175 0.000 1.007 134 Y HN 0.252 nan 8.280 nan 0.000 0.542 135 T N -2.741 111.791 114.554 -0.036 0.000 3.072 135 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 135 T C 0.725 175.452 174.700 0.045 0.000 1.127 135 T CA 0.387 62.481 62.100 -0.010 0.000 1.107 135 T CB -0.159 68.710 68.868 0.002 0.000 0.910 135 T HN 0.069 nan 8.240 nan 0.000 0.513 136 K N 2.080 122.498 120.400 0.030 0.000 2.354 136 K HA 0.480 4.800 4.320 -0.000 0.000 0.257 136 K C -1.061 175.582 176.600 0.072 0.000 1.062 136 K CA -0.527 55.788 56.287 0.047 0.000 0.971 136 K CB 1.526 34.029 32.500 0.005 0.000 1.305 136 K HN 0.098 nan 8.250 nan 0.000 0.449 137 V N 5.409 125.401 119.914 0.129 0.000 2.470 137 V HA 0.181 4.301 4.120 -0.000 0.000 0.276 137 V C 0.221 176.386 176.094 0.119 0.000 1.040 137 V CA -0.404 61.988 62.300 0.154 0.000 1.008 137 V CB 0.099 32.071 31.823 0.249 0.000 0.990 137 V HN 0.556 nan 8.190 nan 0.000 0.477 138 L N 3.306 124.574 121.223 0.076 0.000 2.330 138 L HA 0.521 4.861 4.340 -0.000 0.000 0.271 138 L C 0.483 177.362 176.870 0.014 0.000 1.013 138 L CA -0.412 54.447 54.840 0.031 0.000 0.816 138 L CB 1.901 43.966 42.059 0.010 0.000 1.287 138 L HN 0.594 nan 8.230 nan 0.000 0.435 139 S N 2.399 118.084 115.700 -0.025 0.000 2.510 139 S HA 0.207 4.677 4.470 -0.000 0.000 0.279 139 S C -1.317 173.270 174.600 -0.022 0.000 1.284 139 S CA -1.189 56.983 58.200 -0.047 0.000 1.059 139 S CB 0.783 63.930 63.200 -0.088 0.000 0.901 139 S HN 0.467 nan 8.310 nan 0.000 0.491 140 P HA 0.110 nan 4.420 nan 0.000 0.229 140 P C 0.220 177.520 177.300 -0.000 0.000 1.160 140 P CA 0.582 63.682 63.100 0.000 0.000 0.777 140 P CB -0.273 31.431 31.700 0.007 0.000 0.814 141 I N -5.252 115.314 120.570 -0.006 0.000 3.006 141 I HA 0.470 4.640 4.170 -0.000 0.000 0.306 141 I C -1.091 175.022 176.117 -0.007 0.000 1.250 141 I CA -1.268 60.034 61.300 0.004 0.000 0.996 141 I CB 2.309 40.319 38.000 0.018 0.000 1.261 141 I HN -0.419 nan 8.210 nan 0.000 0.442 142 S N 2.219 117.920 115.700 0.001 0.000 2.565 142 S HA 0.857 5.327 4.470 -0.000 0.000 0.276 142 S C 0.250 174.849 174.600 -0.002 0.000 1.326 142 S CA 0.255 58.450 58.200 -0.008 0.000 1.045 142 S CB 1.106 64.303 63.200 -0.005 0.000 0.918 142 S HN 1.213 nan 8.310 nan 0.000 0.505 143 G N 1.495 110.285 108.800 -0.016 0.000 2.336 143 G HA2 0.349 4.309 3.960 -0.000 0.000 0.286 143 G HA3 0.349 4.309 3.960 -0.000 0.000 0.286 143 G C -1.689 173.199 174.900 -0.021 0.000 1.269 143 G CA -1.054 44.041 45.100 -0.009 0.000 0.873 143 G HN 0.653 nan 8.290 nan 0.000 0.494 144 R N -0.157 120.335 120.500 -0.012 0.000 2.346 144 R HA 0.690 5.030 4.340 -0.000 0.000 0.311 144 R C -0.871 175.414 176.300 -0.024 0.000 0.983 144 R CA -0.674 55.419 56.100 -0.011 0.000 0.880 144 R CB 1.116 31.419 30.300 0.004 0.000 1.100 144 R HN 0.537 nan 8.270 nan 0.000 0.453 145 I N 4.193 124.740 120.570 -0.038 0.000 2.377 145 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 145 I C 0.549 176.696 176.117 0.050 0.000 0.987 145 I CA -0.266 60.993 61.300 -0.069 0.000 1.185 145 I CB 1.599 39.418 38.000 -0.302 0.000 1.341 145 I HN 0.835 nan 8.210 nan 0.000 0.455 146 G N 6.715 115.557 108.800 0.069 0.000 2.803 146 G HA2 0.262 4.222 3.960 -0.000 0.000 0.177 146 G HA3 0.262 4.222 3.960 -0.000 0.000 0.177 146 G C -0.257 174.758 174.900 0.193 0.000 1.629 146 G CA -0.629 44.536 45.100 0.109 0.000 1.077 146 G HN 0.683 nan 8.290 nan 0.000 0.556 147 R N -0.636 119.952 120.500 0.147 0.000 2.560 147 R HA 0.501 4.841 4.340 -0.000 0.000 0.270 147 R C -0.193 176.238 176.300 0.219 0.000 1.074 147 R CA -0.245 55.943 56.100 0.146 0.000 1.140 147 R CB 0.797 31.147 30.300 0.084 0.000 1.073 147 R HN 0.287 nan 8.270 nan 0.000 0.527 148 S N 0.653 116.474 115.700 0.203 0.000 2.411 148 S HA 0.302 4.772 4.470 -0.000 0.000 0.294 148 S C 1.114 175.825 174.600 0.185 0.000 1.115 148 S CA -0.327 58.050 58.200 0.294 0.000 1.071 148 S CB 0.911 64.246 63.200 0.226 0.000 0.967 148 S HN 0.705 nan 8.310 nan 0.000 0.488 149 A N 5.283 128.206 122.820 0.172 0.000 1.978 149 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 149 A C 0.876 178.501 177.584 0.069 0.000 1.170 149 A CA 1.058 53.151 52.037 0.094 0.000 0.636 149 A CB -0.326 18.716 19.000 0.070 0.000 0.810 149 A HN 0.663 nan 8.150 nan 0.000 0.448 150 V N 0.423 120.388 119.914 0.086 0.000 2.481 150 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 150 V C 0.685 176.824 176.094 0.075 0.000 1.042 150 V CA -0.013 62.309 62.300 0.038 0.000 0.928 150 V CB 1.383 33.167 31.823 -0.064 0.000 0.986 150 V HN 0.467 nan 8.190 nan 0.000 0.462 151 T N 2.764 117.342 114.554 0.041 0.000 2.922 151 T HA 0.331 4.681 4.350 -0.000 0.000 0.285 151 T C -0.007 174.720 174.700 0.046 0.000 1.005 151 T CA -0.536 61.588 62.100 0.040 0.000 1.061 151 T CB 0.979 69.860 68.868 0.020 0.000 1.007 151 T HN 0.785 nan 8.240 nan 0.000 0.502 152 E N 0.970 121.196 120.200 0.043 0.000 2.417 152 E HA 0.368 4.718 4.350 -0.000 0.000 0.261 152 E C 1.317 177.936 176.600 0.031 0.000 1.000 152 E CA 1.308 57.736 56.400 0.047 0.000 0.919 152 E CB -0.173 29.542 29.700 0.026 0.000 0.955 152 E HN 1.038 nan 8.360 nan 0.000 0.455 153 G N 2.513 111.333 108.800 0.034 0.000 2.234 153 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.235 153 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.235 153 G C 0.463 175.372 174.900 0.014 0.000 0.997 153 G CA -0.052 45.062 45.100 0.022 0.000 0.623 153 G HN 0.854 nan 8.290 nan 0.000 0.514 154 A N -0.176 122.650 122.820 0.010 0.000 2.409 154 A HA 0.650 4.970 4.320 -0.000 0.000 0.246 154 A C 0.349 177.930 177.584 -0.006 0.000 1.099 154 A CA 0.889 52.925 52.037 -0.001 0.000 0.789 154 A CB 0.420 19.416 19.000 -0.006 0.000 1.053 154 A HN 1.817 nan 8.150 nan 0.000 0.503 155 L N 1.257 122.473 121.223 -0.011 0.000 2.296 155 L HA 0.664 5.004 4.340 -0.000 0.000 0.286 155 L C -0.335 176.521 176.870 -0.022 0.000 1.023 155 L CA -0.462 54.371 54.840 -0.011 0.000 0.812 155 L CB 1.611 43.667 42.059 -0.006 0.000 1.223 155 L HN 0.752 nan 8.230 nan 0.000 0.421 156 V N 1.363 121.262 119.914 -0.025 0.000 2.715 156 V HA 0.913 5.033 4.120 -0.000 0.000 0.310 156 V C -0.186 175.895 176.094 -0.022 0.000 1.054 156 V CA 0.070 62.346 62.300 -0.040 0.000 0.928 156 V CB 1.496 33.273 31.823 -0.077 0.000 1.007 156 V HN 0.924 nan 8.190 nan 0.000 0.437 157 T N 0.318 114.854 114.554 -0.029 0.000 2.861 157 T HA 0.478 4.828 4.350 -0.000 0.000 0.287 157 T C -0.249 174.426 174.700 -0.042 0.000 1.003 157 T CA -0.584 61.502 62.100 -0.022 0.000 0.977 157 T CB 1.312 70.170 68.868 -0.017 0.000 0.996 157 T HN 0.953 nan 8.240 nan 0.000 0.448 158 N N 1.147 119.818 118.700 -0.049 0.000 2.329 158 N HA 0.293 5.033 4.740 -0.000 0.000 0.237 158 N C 1.724 177.194 175.510 -0.066 0.000 1.258 158 N CA 2.004 55.004 53.050 -0.083 0.000 0.866 158 N CB -0.206 38.220 38.487 -0.102 0.000 1.102 158 N HN 1.300 nan 8.380 nan 0.000 0.440 159 G N 0.885 109.640 108.800 -0.075 0.000 2.245 159 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 159 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 159 G C 0.142 175.016 174.900 -0.043 0.000 0.985 159 G CA 0.947 46.014 45.100 -0.056 0.000 0.625 159 G HN 1.051 nan 8.290 nan 0.000 0.536 160 Q N 0.062 119.836 119.800 -0.043 0.000 2.450 160 Q HA 0.515 4.855 4.340 -0.000 0.000 0.294 160 Q C 1.658 177.640 176.000 -0.031 0.000 1.129 160 Q CA 0.804 56.586 55.803 -0.035 0.000 0.970 160 Q CB 0.566 29.282 28.738 -0.037 0.000 1.294 160 Q HN 0.988 nan 8.270 nan 0.000 0.453 161 A N 3.354 126.159 122.820 -0.024 0.000 1.840 161 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 161 A C 0.605 178.178 177.584 -0.018 0.000 1.198 161 A CA 1.245 53.270 52.037 -0.020 0.000 0.608 161 A CB -0.723 18.268 19.000 -0.015 0.000 0.839 161 A HN 0.897 nan 8.150 nan 0.000 0.443 162 N N -0.348 118.342 118.700 -0.017 0.000 2.482 162 N HA 0.449 5.189 4.740 -0.000 0.000 0.260 162 N C -0.322 175.178 175.510 -0.017 0.000 1.236 162 N CA -0.004 53.038 53.050 -0.013 0.000 0.938 162 N CB 0.646 39.127 38.487 -0.009 0.000 1.128 162 N HN 0.459 nan 8.380 nan 0.000 0.448 163 A N 1.335 124.151 122.820 -0.006 0.000 2.303 163 A HA 0.279 4.599 4.320 -0.000 0.000 0.317 163 A C 0.897 178.485 177.584 0.006 0.000 1.149 163 A CA -0.521 51.514 52.037 -0.003 0.000 0.822 163 A CB 0.619 19.624 19.000 0.008 0.000 1.131 163 A HN 0.779 nan 8.150 nan 0.000 0.493 164 M N 0.987 120.585 119.600 -0.004 0.000 2.175 164 M HA 0.105 4.585 4.480 -0.000 0.000 0.264 164 M C 0.797 177.187 176.300 0.151 0.000 1.063 164 M CA 2.067 57.368 55.300 0.002 0.000 1.119 164 M CB -0.037 32.450 32.600 -0.188 0.000 1.377 164 M HN 0.868 nan 8.290 nan 0.000 0.415 165 A N -1.366 121.547 122.820 0.155 0.000 2.608 165 A HA 0.646 4.966 4.320 -0.000 0.000 0.292 165 A C -0.869 176.753 177.584 0.064 0.000 1.066 165 A CA -0.819 51.314 52.037 0.160 0.000 0.676 165 A CB 1.014 20.163 19.000 0.248 0.000 1.277 165 A HN 0.036 nan 8.150 nan 0.000 0.413 166 T N 0.637 115.215 114.554 0.040 0.000 2.885 166 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 166 T C -0.966 173.722 174.700 -0.019 0.000 1.019 166 T CA -0.374 61.733 62.100 0.011 0.000 1.010 166 T CB 1.493 70.373 68.868 0.021 0.000 1.022 166 T HN 0.821 nan 8.240 nan 0.000 0.466 167 V N 3.726 123.623 119.914 -0.028 0.000 2.409 167 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 167 V C -0.373 175.717 176.094 -0.006 0.000 1.017 167 V CA -0.808 61.468 62.300 -0.040 0.000 0.841 167 V CB 1.420 33.201 31.823 -0.071 0.000 1.003 167 V HN 0.817 nan 8.190 nan 0.000 0.426 168 Q N 2.953 122.757 119.800 0.007 0.000 2.274 168 Q HA 0.524 4.864 4.340 -0.000 0.000 0.260 168 Q C -0.588 175.437 176.000 0.041 0.000 0.974 168 Q CA -0.525 55.296 55.803 0.031 0.000 0.876 168 Q CB 2.661 31.419 28.738 0.034 0.000 1.297 168 Q HN 0.694 nan 8.270 nan 0.000 0.446 169 Q N 2.620 122.466 119.800 0.077 0.000 2.303 169 Q HA 0.249 4.589 4.340 -0.000 0.000 0.257 169 Q C -0.267 175.787 176.000 0.091 0.000 0.941 169 Q CA -0.072 55.782 55.803 0.086 0.000 0.931 169 Q CB 0.638 29.470 28.738 0.156 0.000 1.215 169 Q HN 0.716 nan 8.270 nan 0.000 0.437 170 L N 2.659 123.901 121.223 0.032 0.000 2.766 170 L HA 0.346 4.686 4.340 -0.000 0.000 0.242 170 L C -0.305 176.545 176.870 -0.033 0.000 1.136 170 L CA 0.064 54.913 54.840 0.016 0.000 0.933 170 L CB 0.613 42.675 42.059 0.005 0.000 1.241 170 L HN 0.574 nan 8.230 nan 0.000 0.522 171 D N 1.514 121.864 120.400 -0.083 0.000 2.476 171 D HA 0.292 4.932 4.640 -0.000 0.000 0.251 171 D C -2.266 173.850 176.300 -0.306 0.000 1.291 171 D CA -1.410 52.505 54.000 -0.142 0.000 0.939 171 D CB 2.196 42.945 40.800 -0.085 0.000 1.221 171 D HN -0.142 nan 8.370 nan 0.000 0.567 172 P HA 0.299 nan 4.420 nan 0.000 0.275 172 P C -0.469 176.686 177.300 -0.241 0.000 1.270 172 P CA -0.612 62.260 63.100 -0.380 0.000 0.791 172 P CB 1.224 32.605 31.700 -0.531 0.000 1.089 173 I N -1.120 119.398 120.570 -0.087 0.000 2.689 173 I HA 0.356 4.526 4.170 -0.000 0.000 0.299 173 I C -0.888 175.266 176.117 0.061 0.000 1.059 173 I CA -1.222 60.087 61.300 0.014 0.000 1.055 173 I CB 1.554 39.548 38.000 -0.010 0.000 1.243 173 I HN 0.133 nan 8.210 nan 0.000 0.425 174 Y N 4.872 125.283 120.300 0.185 0.000 2.326 174 Y HA 0.537 5.087 4.550 -0.000 0.000 0.324 174 Y C -0.108 175.825 175.900 0.055 0.000 1.291 174 Y CA -0.364 57.826 58.100 0.151 0.000 1.348 174 Y CB 1.614 40.131 38.460 0.095 0.000 1.294 174 Y HN 0.203 nan 8.280 nan 0.000 0.525 175 V N 2.596 122.686 119.914 0.293 0.000 2.445 175 V HA 0.173 4.293 4.120 -0.000 0.000 0.283 175 V C -1.405 174.745 176.094 0.095 0.000 1.014 175 V CA -1.167 61.190 62.300 0.095 0.000 0.852 175 V CB 1.206 33.028 31.823 -0.002 0.000 1.021 175 V HN 0.656 nan 8.190 nan 0.000 0.435 176 D N 3.527 123.952 120.400 0.041 0.000 2.343 176 D HA 0.400 5.040 4.640 -0.000 0.000 0.255 176 D C -0.236 176.073 176.300 0.015 0.000 1.187 176 D CA 0.302 54.307 54.000 0.009 0.000 0.875 176 D CB 1.567 42.359 40.800 -0.013 0.000 1.136 176 D HN 0.274 nan 8.370 nan 0.000 0.469 177 V N 2.507 122.435 119.914 0.023 0.000 2.495 177 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 177 V C 0.165 176.284 176.094 0.042 0.000 1.031 177 V CA -0.870 61.451 62.300 0.035 0.000 0.871 177 V CB 1.849 33.703 31.823 0.050 0.000 0.988 177 V HN 0.684 nan 8.190 nan 0.000 0.432 178 T N 2.334 116.919 114.554 0.051 0.000 2.770 178 T HA 0.716 5.066 4.350 -0.000 0.000 0.283 178 T C -0.707 174.031 174.700 0.063 0.000 0.988 178 T CA -0.802 61.329 62.100 0.052 0.000 0.957 178 T CB 1.532 70.429 68.868 0.048 0.000 0.930 178 T HN 0.538 nan 8.240 nan 0.000 0.443 179 Q N 2.209 122.046 119.800 0.062 0.000 2.397 179 Q HA 0.413 4.753 4.340 -0.000 0.000 0.275 179 Q C -2.962 173.069 176.000 0.052 0.000 1.090 179 Q CA -2.267 53.575 55.803 0.066 0.000 0.809 179 Q CB 2.536 31.323 28.738 0.083 0.000 1.362 179 Q HN 0.435 nan 8.270 nan 0.000 0.431 180 P HA 0.021 nan 4.420 nan 0.000 0.271 180 P C 0.814 178.133 177.300 0.031 0.000 1.220 180 P CA 0.423 63.544 63.100 0.034 0.000 0.768 180 P CB 0.819 32.537 31.700 0.030 0.000 0.848 181 S N 3.010 118.726 115.700 0.026 0.000 2.444 181 S HA -0.299 4.171 4.470 -0.000 0.000 0.274 181 S C 1.977 176.587 174.600 0.018 0.000 1.130 181 S CA 2.823 61.036 58.200 0.022 0.000 1.243 181 S CB -1.278 61.931 63.200 0.015 0.000 1.166 181 S HN 0.753 nan 8.310 nan 0.000 0.439 182 T N 0.559 115.121 114.554 0.013 0.000 2.597 182 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 182 T C 1.909 176.613 174.700 0.007 0.000 1.053 182 T CA 2.367 64.472 62.100 0.007 0.000 1.165 182 T CB -1.380 67.492 68.868 0.007 0.000 0.863 182 T HN 0.631 nan 8.240 nan 0.000 0.427 183 A N 2.064 124.894 122.820 0.018 0.000 1.896 183 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 183 A C 2.443 180.040 177.584 0.023 0.000 1.206 183 A CA 2.256 54.308 52.037 0.024 0.000 0.647 183 A CB -1.245 17.779 19.000 0.041 0.000 0.828 183 A HN 0.593 nan 8.150 nan 0.000 0.455 184 L N -1.156 120.089 121.223 0.036 0.000 2.012 184 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 184 L C 2.261 179.114 176.870 -0.027 0.000 1.073 184 L CA 2.072 56.938 54.840 0.043 0.000 0.748 184 L CB -0.568 41.532 42.059 0.069 0.000 0.891 184 L HN 0.306 nan 8.230 nan 0.000 0.431 185 L N -0.117 121.092 121.223 -0.023 0.000 2.042 185 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 185 L C 2.816 179.642 176.870 -0.074 0.000 1.076 185 L CA 2.146 56.958 54.840 -0.046 0.000 0.749 185 L CB -0.794 41.250 42.059 -0.025 0.000 0.893 185 L HN 0.411 nan 8.230 nan 0.000 0.432 186 R N -0.629 119.838 120.500 -0.055 0.000 2.082 186 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 186 R C 2.311 178.548 176.300 -0.106 0.000 1.136 186 R CA 1.974 58.039 56.100 -0.059 0.000 0.935 186 R CB -0.520 29.762 30.300 -0.028 0.000 0.842 186 R HN 0.352 nan 8.270 nan 0.000 0.430 187 L N 0.460 121.607 121.223 -0.127 0.000 2.079 187 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 187 L C 2.785 179.369 176.870 -0.477 0.000 1.081 187 L CA 1.538 56.239 54.840 -0.232 0.000 0.752 187 L CB -0.499 41.464 42.059 -0.160 0.000 0.896 187 L HN 0.299 nan 8.230 nan 0.000 0.433 188 R N -0.395 119.823 120.500 -0.470 0.000 2.096 188 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 188 R C 2.415 178.550 176.300 -0.275 0.000 1.127 188 R CA 1.085 56.900 56.100 -0.475 0.000 0.968 188 R CB -0.323 29.817 30.300 -0.265 0.000 0.861 188 R HN 0.373 nan 8.270 nan 0.000 0.440 189 R N 1.181 121.572 120.500 -0.183 0.000 2.075 189 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 189 R C 2.157 178.393 176.300 -0.108 0.000 1.140 189 R CA 1.729 57.761 56.100 -0.113 0.000 0.928 189 R CB -0.196 30.057 30.300 -0.079 0.000 0.834 189 R HN 0.304 nan 8.270 nan 0.000 0.429 190 E N 0.554 120.689 120.200 -0.109 0.000 2.187 190 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 190 E C 1.933 178.488 176.600 -0.075 0.000 1.004 190 E CA 1.360 57.713 56.400 -0.077 0.000 0.813 190 E CB -0.212 29.450 29.700 -0.064 0.000 0.736 190 E HN 0.170 nan 8.360 nan 0.000 0.468 191 L N 0.871 122.014 121.223 -0.133 0.000 1.976 191 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 191 L C 2.299 179.142 176.870 -0.045 0.000 1.071 191 L CA 2.217 57.007 54.840 -0.083 0.000 0.746 191 L CB -0.735 41.230 42.059 -0.157 0.000 0.890 191 L HN 0.049 nan 8.230 nan 0.000 0.432 192 A N -1.211 121.572 122.820 -0.063 0.000 1.908 192 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 192 A C 2.469 180.038 177.584 -0.026 0.000 1.181 192 A CA 2.165 54.180 52.037 -0.036 0.000 0.627 192 A CB -1.317 17.658 19.000 -0.042 0.000 0.818 192 A HN 0.634 nan 8.150 nan 0.000 0.445 193 S N -1.724 113.956 115.700 -0.034 0.000 2.426 193 S HA 0.135 4.605 4.470 -0.000 0.000 0.220 193 S C 1.528 176.120 174.600 -0.014 0.000 1.040 193 S CA 2.852 61.038 58.200 -0.023 0.000 1.094 193 S CB -0.395 62.789 63.200 -0.027 0.000 1.072 193 S HN 1.697 nan 8.310 nan 0.000 0.415 194 G N -0.683 108.110 108.800 -0.012 0.000 3.658 194 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.220 194 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.220 194 G C 0.630 175.530 174.900 0.001 0.000 0.917 194 G CA 0.580 45.679 45.100 -0.002 0.000 0.865 194 G HN 0.501 nan 8.290 nan 0.000 0.652 195 Q N -0.039 119.759 119.800 -0.004 0.000 2.500 195 Q HA 0.234 4.574 4.340 -0.000 0.000 0.213 195 Q C 0.388 176.394 176.000 0.010 0.000 0.974 195 Q CA 0.623 56.426 55.803 -0.000 0.000 0.918 195 Q CB -0.060 28.674 28.738 -0.007 0.000 0.980 195 Q HN 0.524 nan 8.270 nan 0.000 0.505 196 L N 0.634 121.866 121.223 0.016 0.000 2.362 196 L HA 0.338 4.678 4.340 -0.000 0.000 0.271 196 L C -0.289 176.609 176.870 0.046 0.000 1.002 196 L CA -0.745 54.119 54.840 0.041 0.000 0.818 196 L CB 1.812 43.908 42.059 0.062 0.000 1.298 196 L HN 0.004 nan 8.230 nan 0.000 0.420 197 E N 3.620 123.849 120.200 0.048 0.000 2.037 197 E HA -0.034 4.316 4.350 -0.000 0.000 0.253 197 E C -0.015 176.612 176.600 0.046 0.000 1.265 197 E CA -0.229 56.193 56.400 0.036 0.000 0.972 197 E CB 0.239 29.954 29.700 0.025 0.000 1.054 197 E HN 0.320 nan 8.360 nan 0.000 0.432 198 R N 3.040 123.567 120.500 0.044 0.000 2.473 198 R HA -0.048 4.292 4.340 -0.000 0.000 0.315 198 R C 0.596 176.915 176.300 0.030 0.000 0.972 198 R CA 0.459 56.590 56.100 0.052 0.000 1.047 198 R CB 0.523 30.847 30.300 0.040 0.000 0.932 198 R HN 0.638 nan 8.270 nan 0.000 0.411 199 A N 3.401 126.238 122.820 0.030 0.000 1.956 199 A HA 0.246 4.566 4.320 -0.000 0.000 0.212 199 A C 0.828 178.412 177.584 -0.001 0.000 1.188 199 A CA 1.147 53.180 52.037 -0.006 0.000 0.675 199 A CB 0.439 19.416 19.000 -0.040 0.000 0.845 199 A HN 0.740 nan 8.150 nan 0.000 0.455 200 G N -1.879 106.934 108.800 0.021 0.000 2.687 200 G HA2 0.410 4.370 3.960 -0.000 0.000 0.291 200 G HA3 0.410 4.370 3.960 -0.000 0.000 0.291 200 G C -0.770 174.159 174.900 0.048 0.000 1.420 200 G CA 0.096 45.210 45.100 0.024 0.000 0.796 200 G HN -0.101 nan 8.290 nan 0.000 0.485 201 D N -0.985 119.440 120.400 0.042 0.000 2.292 201 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 201 D C 1.333 177.678 176.300 0.075 0.000 0.994 201 D CA 1.812 55.841 54.000 0.048 0.000 0.897 201 D CB 0.297 41.120 40.800 0.038 0.000 0.907 201 D HN 0.332 nan 8.370 nan 0.000 0.467 202 N N -1.896 116.865 118.700 0.102 0.000 2.110 202 N HA 0.309 5.049 4.740 -0.000 0.000 0.230 202 N C -1.433 174.248 175.510 0.285 0.000 1.353 202 N CA 0.018 53.174 53.050 0.177 0.000 0.807 202 N CB 1.008 39.582 38.487 0.145 0.000 1.244 202 N HN 0.054 nan 8.380 nan 0.000 0.504 203 A N -0.083 122.834 122.820 0.162 0.000 2.454 203 A HA 0.912 5.232 4.320 -0.000 0.000 0.302 203 A C -1.043 176.596 177.584 0.092 0.000 1.079 203 A CA -0.526 51.522 52.037 0.018 0.000 0.731 203 A CB 1.398 20.330 19.000 -0.114 0.000 1.299 203 A HN 0.148 nan 8.150 nan 0.000 0.413 204 A N 1.084 123.933 122.820 0.049 0.000 2.340 204 A HA 0.673 4.993 4.320 -0.000 0.000 0.331 204 A C -0.076 177.496 177.584 -0.019 0.000 1.140 204 A CA -0.669 51.429 52.037 0.102 0.000 0.801 204 A CB 0.541 19.696 19.000 0.259 0.000 1.234 204 A HN 0.777 nan 8.150 nan 0.000 0.469 205 K N 0.275 120.665 120.400 -0.017 0.000 2.414 205 K HA 0.422 4.742 4.320 -0.000 0.000 0.272 205 K C -0.707 175.858 176.600 -0.059 0.000 0.993 205 K CA 0.247 56.494 56.287 -0.066 0.000 0.964 205 K CB 0.571 33.043 32.500 -0.046 0.000 0.925 205 K HN 0.419 nan 8.250 nan 0.000 0.487 206 V N 0.624 120.468 119.914 -0.117 0.000 3.178 206 V HA 0.261 4.381 4.120 -0.000 0.000 0.302 206 V C -0.702 175.381 176.094 -0.019 0.000 1.262 206 V CA -1.036 61.237 62.300 -0.046 0.000 1.030 206 V CB 2.205 34.022 31.823 -0.010 0.000 1.074 206 V HN 0.984 nan 8.190 nan 0.000 0.438 207 S N 2.066 117.849 115.700 0.138 0.000 2.648 207 S HA 0.929 5.399 4.470 -0.000 0.000 0.305 207 S C -1.149 173.697 174.600 0.409 0.000 1.094 207 S CA -0.732 57.617 58.200 0.248 0.000 0.983 207 S CB 2.151 65.433 63.200 0.137 0.000 1.101 207 S HN 0.782 nan 8.310 nan 0.000 0.514 208 L N 0.942 122.420 121.223 0.425 0.000 2.365 208 L HA 0.652 4.992 4.340 -0.000 0.000 0.273 208 L C -0.723 176.215 176.870 0.113 0.000 1.000 208 L CA -0.429 54.525 54.840 0.190 0.000 0.819 208 L CB 1.824 43.807 42.059 -0.127 0.000 1.284 208 L HN 0.923 nan 8.230 nan 0.000 0.418 209 K N 5.495 125.923 120.400 0.047 0.000 2.394 209 K HA 0.521 4.841 4.320 -0.000 0.000 0.260 209 K C -0.917 175.678 176.600 -0.008 0.000 0.967 209 K CA -0.616 55.699 56.287 0.045 0.000 0.855 209 K CB 0.806 33.344 32.500 0.062 0.000 1.101 209 K HN 0.682 nan 8.250 nan 0.000 0.433 210 L N 3.163 124.380 121.223 -0.010 0.000 2.474 210 L HA 0.043 4.383 4.340 -0.000 0.000 0.259 210 L C 1.502 178.363 176.870 -0.015 0.000 1.232 210 L CA 0.060 54.873 54.840 -0.045 0.000 0.821 210 L CB 0.335 42.379 42.059 -0.025 0.000 1.108 210 L HN 0.752 nan 8.230 nan 0.000 0.495 211 E N 0.535 120.725 120.200 -0.016 0.000 2.333 211 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 211 E C 0.670 177.303 176.600 0.054 0.000 1.007 211 E CA 1.114 57.538 56.400 0.040 0.000 0.845 211 E CB -0.183 29.561 29.700 0.073 0.000 0.766 211 E HN 0.700 nan 8.360 nan 0.000 0.507 212 D N -0.417 120.005 120.400 0.036 0.000 2.339 212 D HA 0.039 4.679 4.640 -0.000 0.000 0.217 212 D C 1.403 177.727 176.300 0.039 0.000 1.050 212 D CA 0.673 54.695 54.000 0.037 0.000 0.856 212 D CB 0.450 41.267 40.800 0.028 0.000 0.922 212 D HN 0.248 nan 8.370 nan 0.000 0.518 213 G N 0.003 108.828 108.800 0.042 0.000 2.234 213 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.235 213 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.235 213 G C 0.524 175.447 174.900 0.039 0.000 0.997 213 G CA 0.182 45.307 45.100 0.042 0.000 0.623 213 G HN 0.430 nan 8.290 nan 0.000 0.514 214 S N 0.180 115.903 115.700 0.039 0.000 2.560 214 S HA 0.380 4.850 4.470 -0.000 0.000 0.276 214 S C 0.283 174.920 174.600 0.061 0.000 1.350 214 S CA 0.430 58.658 58.200 0.046 0.000 1.024 214 S CB 1.212 64.443 63.200 0.051 0.000 0.864 214 S HN 0.519 nan 8.310 nan 0.000 0.536 215 Q N 1.183 121.023 119.800 0.067 0.000 2.400 215 Q HA 0.327 4.667 4.340 -0.000 0.000 0.255 215 Q C -1.342 174.729 176.000 0.117 0.000 1.008 215 Q CA -0.410 55.443 55.803 0.083 0.000 0.841 215 Q CB 0.507 29.276 28.738 0.052 0.000 1.220 215 Q HN 0.567 nan 8.270 nan 0.000 0.474 216 Y N 5.900 126.212 120.300 0.021 0.000 2.650 216 Y HA 0.071 4.621 4.550 -0.000 0.000 0.331 216 Y C -1.717 174.215 175.900 0.054 0.000 1.165 216 Y CA -1.673 56.444 58.100 0.028 0.000 1.473 216 Y CB 0.481 38.951 38.460 0.017 0.000 1.224 216 Y HN 0.684 nan 8.280 nan 0.000 0.533 217 P HA -0.246 nan 4.420 nan 0.000 0.214 217 P C -0.078 176.993 177.300 -0.381 0.000 1.172 217 P CA 1.407 64.292 63.100 -0.358 0.000 0.925 217 P CB 0.075 31.574 31.700 -0.336 0.000 0.793 218 L N -0.619 120.217 121.223 -0.645 0.000 2.482 218 L HA 0.043 4.383 4.340 -0.000 0.000 0.273 218 L C 0.936 177.764 176.870 -0.070 0.000 1.228 218 L CA 0.757 55.418 54.840 -0.299 0.000 0.827 218 L CB -0.406 41.527 42.059 -0.210 0.000 1.099 218 L HN 0.084 nan 8.230 nan 0.000 0.494 219 E N 0.146 120.314 120.200 -0.054 0.000 2.221 219 E HA 0.685 5.035 4.350 -0.000 0.000 0.268 219 E C -0.852 175.597 176.600 -0.251 0.000 0.933 219 E CA -0.611 55.736 56.400 -0.088 0.000 0.809 219 E CB 1.930 31.578 29.700 -0.087 0.000 1.190 219 E HN 0.636 nan 8.360 nan 0.000 0.406 220 G N 2.167 110.614 108.800 -0.589 0.000 2.725 220 G HA2 0.452 4.412 3.960 -0.000 0.000 0.288 220 G HA3 0.452 4.412 3.960 -0.000 0.000 0.288 220 G C -1.081 173.470 174.900 -0.582 0.000 1.399 220 G CA -0.920 43.727 45.100 -0.754 0.000 0.859 220 G HN 0.489 nan 8.290 nan 0.000 0.479 221 R N -0.798 119.468 120.500 -0.389 0.000 2.490 221 R HA 0.434 4.774 4.340 -0.000 0.000 0.278 221 R C -0.871 175.294 176.300 -0.226 0.000 1.069 221 R CA -0.562 55.395 56.100 -0.239 0.000 1.080 221 R CB 1.449 31.666 30.300 -0.139 0.000 1.030 221 R HN 0.261 nan 8.270 nan 0.000 0.491 222 L N 2.704 123.782 121.223 -0.241 0.000 2.408 222 L HA 0.241 4.581 4.340 -0.000 0.000 0.257 222 L C -0.525 176.015 176.870 -0.549 0.000 1.053 222 L CA -0.288 54.369 54.840 -0.305 0.000 0.922 222 L CB 0.815 42.684 42.059 -0.316 0.000 1.261 222 L HN 0.434 nan 8.230 nan 0.000 0.458 223 E N 2.500 122.518 120.200 -0.303 0.000 2.442 223 E HA -0.029 4.321 4.350 -0.000 0.000 0.262 223 E C 0.143 176.521 176.600 -0.370 0.000 1.004 223 E CA 0.489 56.739 56.400 -0.250 0.000 0.928 223 E CB 0.570 30.244 29.700 -0.044 0.000 0.937 223 E HN 0.517 nan 8.360 nan 0.000 0.446 224 F N 0.144 120.116 119.950 0.036 0.000 2.749 224 F HA 0.017 4.545 4.527 0.000 0.000 0.300 224 F C 1.598 177.410 175.800 0.020 0.000 1.103 224 F CA -0.081 57.936 58.000 0.028 0.000 1.342 224 F CB 0.291 39.304 39.000 0.022 0.000 1.098 224 F HN 0.141 nan 8.300 nan 0.000 0.586 225 S N 1.795 117.578 115.700 0.139 0.000 2.515 225 S HA 0.081 4.551 4.470 -0.000 0.000 0.285 225 S C 0.173 174.807 174.600 0.057 0.000 1.265 225 S CA -0.725 57.528 58.200 0.088 0.000 1.079 225 S CB -0.240 62.994 63.200 0.055 0.000 0.877 225 S HN 0.378 nan 8.310 nan 0.000 0.493 226 E N 3.547 123.779 120.200 0.054 0.000 2.415 226 E HA 0.168 4.518 4.350 -0.000 0.000 0.262 226 E C 0.927 177.526 176.600 -0.002 0.000 1.038 226 E CA -0.142 56.277 56.400 0.031 0.000 0.921 226 E CB 0.640 30.358 29.700 0.031 0.000 0.950 226 E HN 0.366 nan 8.360 nan 0.000 0.438 227 V N -0.022 119.878 119.914 -0.023 0.000 3.307 227 V HA 0.273 4.393 4.120 -0.000 0.000 0.244 227 V C 0.440 176.508 176.094 -0.044 0.000 1.196 227 V CA 0.671 62.940 62.300 -0.053 0.000 1.132 227 V CB -0.491 31.271 31.823 -0.103 0.000 0.875 227 V HN 0.805 nan 8.190 nan 0.000 0.468 228 S N -0.839 114.843 115.700 -0.031 0.000 2.547 228 S HA 0.821 5.291 4.470 -0.000 0.000 0.270 228 S C -1.275 173.319 174.600 -0.010 0.000 1.150 228 S CA -0.403 57.783 58.200 -0.024 0.000 0.850 228 S CB 2.124 65.305 63.200 -0.033 0.000 1.118 228 S HN 0.607 nan 8.310 nan 0.000 0.461 229 V N 1.634 121.544 119.914 -0.007 0.000 2.638 229 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 229 V C -0.899 175.195 176.094 -0.001 0.000 1.052 229 V CA -0.657 61.643 62.300 0.000 0.000 0.885 229 V CB 1.875 33.700 31.823 0.003 0.000 0.999 229 V HN 1.050 nan 8.190 nan 0.000 0.424 230 D N 3.836 124.237 120.400 0.002 0.000 2.517 230 D HA 0.223 4.863 4.640 -0.000 0.000 0.220 230 D C 1.345 177.646 176.300 0.002 0.000 1.158 230 D CA 0.623 54.623 54.000 0.001 0.000 0.992 230 D CB 1.339 42.141 40.800 0.003 0.000 1.058 230 D HN 0.856 nan 8.370 nan 0.000 0.516 231 E N 2.041 122.242 120.200 0.000 0.000 2.352 231 E HA -0.201 4.149 4.350 -0.000 0.000 0.203 231 E C 1.732 178.332 176.600 0.001 0.000 1.024 231 E CA 1.491 57.892 56.400 0.001 0.000 0.842 231 E CB -0.732 28.968 29.700 -0.001 0.000 0.753 231 E HN 0.624 nan 8.360 nan 0.000 0.508 232 G N 0.282 109.082 108.800 0.001 0.000 2.424 232 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.214 232 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.214 232 G C 2.075 176.977 174.900 0.003 0.000 1.202 232 G CA 2.157 47.257 45.100 0.001 0.000 0.793 232 G HN 0.829 nan 8.290 nan 0.000 0.534 233 T N -2.543 112.014 114.554 0.004 0.000 3.107 233 T HA 0.392 4.742 4.350 -0.000 0.000 0.249 233 T C 1.949 176.655 174.700 0.009 0.000 1.096 233 T CA 0.894 62.998 62.100 0.007 0.000 1.012 233 T CB 0.258 69.131 68.868 0.009 0.000 0.977 233 T HN 1.390 nan 8.240 nan 0.000 0.527 234 G N 1.336 110.141 108.800 0.008 0.000 2.220 234 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.269 234 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.269 234 G C 0.378 175.285 174.900 0.013 0.000 0.977 234 G CA 0.328 45.434 45.100 0.009 0.000 0.634 234 G HN 0.750 nan 8.290 nan 0.000 0.539 235 S N -0.591 115.118 115.700 0.015 0.000 2.566 235 S HA 0.431 4.901 4.470 -0.000 0.000 0.280 235 S C 0.507 175.118 174.600 0.020 0.000 1.343 235 S CA 0.271 58.483 58.200 0.020 0.000 1.036 235 S CB 1.920 65.133 63.200 0.022 0.000 0.866 235 S HN 0.779 nan 8.310 nan 0.000 0.526 236 V N 2.049 121.980 119.914 0.027 0.000 2.769 236 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 236 V C -0.006 176.106 176.094 0.030 0.000 1.061 236 V CA -0.696 61.621 62.300 0.027 0.000 0.931 236 V CB 2.354 34.199 31.823 0.037 0.000 1.010 236 V HN 0.902 nan 8.190 nan 0.000 0.433 237 T N 5.282 119.848 114.554 0.018 0.000 2.809 237 T HA 0.695 5.045 4.350 -0.000 0.000 0.284 237 T C -0.428 174.275 174.700 0.004 0.000 0.992 237 T CA -0.182 61.925 62.100 0.011 0.000 0.957 237 T CB 0.862 69.725 68.868 -0.009 0.000 0.942 237 T HN 0.613 nan 8.240 nan 0.000 0.439 238 I N 0.129 120.707 120.570 0.014 0.000 2.957 238 I HA 0.771 4.941 4.170 -0.000 0.000 0.310 238 I C -0.606 175.502 176.117 -0.013 0.000 1.063 238 I CA -1.557 59.745 61.300 0.003 0.000 1.033 238 I CB 2.155 40.178 38.000 0.037 0.000 1.230 238 I HN 0.286 nan 8.210 nan 0.000 0.447 239 R N 1.965 122.452 120.500 -0.023 0.000 2.562 239 R HA 0.785 5.125 4.340 -0.000 0.000 0.298 239 R C -0.838 175.538 176.300 0.126 0.000 0.961 239 R CA -0.750 55.373 56.100 0.040 0.000 0.881 239 R CB 2.236 32.500 30.300 -0.059 0.000 1.159 239 R HN 0.879 nan 8.270 nan 0.000 0.450 240 A N 2.080 125.035 122.820 0.224 0.000 2.306 240 A HA 0.632 4.952 4.320 -0.000 0.000 0.330 240 A C -0.608 177.208 177.584 0.387 0.000 1.146 240 A CA -0.598 51.597 52.037 0.263 0.000 0.827 240 A CB 1.267 20.548 19.000 0.467 0.000 1.178 240 A HN 0.432 nan 8.150 nan 0.000 0.490 241 V N 2.154 122.191 119.914 0.205 0.000 2.357 241 V HA 0.346 4.466 4.120 -0.000 0.000 0.281 241 V C -1.046 175.077 176.094 0.048 0.000 1.015 241 V CA -0.078 62.310 62.300 0.147 0.000 0.827 241 V CB -0.099 31.747 31.823 0.039 0.000 1.018 241 V HN 0.706 nan 8.190 nan 0.000 0.432 242 F N 4.737 124.672 119.950 -0.025 0.000 2.425 242 F HA 0.602 5.129 4.527 0.000 0.000 0.331 242 F C -2.194 173.599 175.800 -0.013 0.000 1.085 242 F CA -2.714 55.295 58.000 0.016 0.000 1.028 242 F CB 1.912 40.954 39.000 0.070 0.000 1.177 242 F HN 0.258 nan 8.300 nan 0.000 0.487 243 P HA 0.161 nan 4.420 nan 0.000 0.285 243 P C -1.082 176.339 177.300 0.202 0.000 1.259 243 P CA -0.295 62.863 63.100 0.096 0.000 0.794 243 P CB 0.714 32.440 31.700 0.044 0.000 0.940 244 N N 3.214 121.970 118.700 0.094 0.000 2.733 244 N HA 0.191 4.931 4.740 -0.000 0.000 0.271 244 N C -2.023 173.518 175.510 0.053 0.000 1.720 244 N CA -1.893 51.222 53.050 0.107 0.000 0.803 244 N CB 0.575 39.067 38.487 0.009 0.000 1.208 244 N HN 0.142 nan 8.380 nan 0.000 0.498 245 P HA 0.092 nan 4.420 nan 0.000 0.236 245 P C -0.192 177.125 177.300 0.028 0.000 1.177 245 P CA 0.745 63.859 63.100 0.023 0.000 0.773 245 P CB 0.507 32.215 31.700 0.013 0.000 0.878 246 N N -0.341 118.390 118.700 0.052 0.000 2.177 246 N HA 0.092 4.832 4.740 -0.000 0.000 0.218 246 N C 0.143 175.675 175.510 0.036 0.000 1.182 246 N CA -0.190 52.886 53.050 0.043 0.000 0.882 246 N CB -0.226 38.295 38.487 0.056 0.000 1.052 246 N HN -0.147 nan 8.380 nan 0.000 0.519 247 N N 0.444 119.161 118.700 0.028 0.000 2.741 247 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 247 N C 0.269 175.779 175.510 0.000 0.000 1.112 247 N CA 0.733 53.787 53.050 0.007 0.000 0.750 247 N CB -0.717 37.773 38.487 0.006 0.000 1.119 247 N HN 0.550 nan 8.380 nan 0.000 0.561 248 E N 0.070 120.283 120.200 0.021 0.000 2.153 248 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 248 E C 0.583 177.137 176.600 -0.077 0.000 0.988 248 E CA 0.710 57.117 56.400 0.011 0.000 0.811 248 E CB 0.166 29.930 29.700 0.107 0.000 0.746 248 E HN 0.391 nan 8.360 nan 0.000 0.466 249 L N 1.895 123.031 121.223 -0.146 0.000 2.292 249 L HA 0.350 4.690 4.340 -0.000 0.000 0.284 249 L C -0.292 176.508 176.870 -0.115 0.000 1.065 249 L CA -0.296 54.418 54.840 -0.211 0.000 0.806 249 L CB 0.821 42.669 42.059 -0.351 0.000 1.175 249 L HN 0.013 nan 8.230 nan 0.000 0.431 250 L N 4.206 125.370 121.223 -0.097 0.000 2.354 250 L HA 0.561 4.901 4.340 -0.000 0.000 0.264 250 L C -2.368 174.475 176.870 -0.046 0.000 1.008 250 L CA -2.101 52.708 54.840 -0.052 0.000 0.819 250 L CB 2.463 44.502 42.059 -0.032 0.000 1.339 250 L HN 0.308 nan 8.230 nan 0.000 0.420 251 P HA 0.106 nan 4.420 nan 0.000 0.268 251 P C 0.600 177.895 177.300 -0.007 0.000 1.208 251 P CA 0.645 63.741 63.100 -0.006 0.000 0.777 251 P CB 0.628 32.336 31.700 0.013 0.000 0.875 252 G N 0.478 109.278 108.800 -0.001 0.000 2.176 252 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 252 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 252 G C 0.114 175.023 174.900 0.016 0.000 0.979 252 G CA -0.236 44.869 45.100 0.008 0.000 0.641 252 G HN 0.434 nan 8.290 nan 0.000 0.530 253 M N 0.411 120.006 119.600 -0.007 0.000 2.162 253 M HA 0.473 4.953 4.480 -0.000 0.000 0.356 253 M C 0.079 176.393 176.300 0.024 0.000 1.303 253 M CA -0.553 54.742 55.300 -0.008 0.000 1.116 253 M CB 0.672 33.227 32.600 -0.075 0.000 1.632 253 M HN 0.142 nan 8.290 nan 0.000 0.469 254 F N 5.496 125.385 119.950 -0.102 0.000 2.445 254 F HA 0.502 5.029 4.527 -0.000 0.000 0.359 254 F C -0.349 175.346 175.800 -0.176 0.000 1.101 254 F CA -0.665 57.255 58.000 -0.134 0.000 1.177 254 F CB 0.309 39.240 39.000 -0.115 0.000 1.110 254 F HN 0.349 nan 8.300 nan 0.000 0.522 255 V N 3.004 122.468 119.914 -0.750 0.000 3.156 255 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 255 V C -1.584 173.997 176.094 -0.855 0.000 1.234 255 V CA -1.035 60.867 62.300 -0.663 0.000 1.065 255 V CB 2.038 33.635 31.823 -0.377 0.000 1.088 255 V HN 0.715 nan 8.190 nan 0.000 0.451 256 H N 0.215 119.087 119.070 -0.331 0.000 2.609 256 H HA 0.816 5.372 4.556 -0.000 0.000 0.344 256 H C -0.071 175.198 175.328 -0.100 0.000 1.040 256 H CA 0.183 56.101 56.048 -0.216 0.000 1.216 256 H CB 1.884 31.549 29.762 -0.161 0.000 1.529 256 H HN 1.184 nan 8.280 nan 0.000 0.519 257 A N 3.513 126.389 122.820 0.093 0.000 2.276 257 A HA 0.257 4.577 4.320 -0.000 0.000 0.300 257 A C -0.298 177.371 177.584 0.141 0.000 1.235 257 A CA -0.669 51.460 52.037 0.153 0.000 0.867 257 A CB 0.273 19.380 19.000 0.177 0.000 1.137 257 A HN 0.782 nan 8.150 nan 0.000 0.527 258 Q N 1.250 121.135 119.800 0.142 0.000 2.296 258 Q HA 0.487 4.827 4.340 -0.000 0.000 0.257 258 Q C -1.034 175.020 176.000 0.091 0.000 0.942 258 Q CA -0.328 55.531 55.803 0.094 0.000 0.939 258 Q CB 1.705 30.490 28.738 0.079 0.000 1.198 258 Q HN 0.629 nan 8.270 nan 0.000 0.429 259 L N 2.136 123.405 121.223 0.077 0.000 2.346 259 L HA 0.331 4.671 4.340 -0.000 0.000 0.276 259 L C -1.108 175.797 176.870 0.058 0.000 1.006 259 L CA -0.423 54.463 54.840 0.077 0.000 0.817 259 L CB 1.971 44.093 42.059 0.104 0.000 1.272 259 L HN 0.471 nan 8.230 nan 0.000 0.421 260 Q N 3.795 123.627 119.800 0.053 0.000 2.400 260 Q HA 0.312 4.652 4.340 -0.000 0.000 0.255 260 Q C -1.205 174.819 176.000 0.039 0.000 1.008 260 Q CA -0.183 55.643 55.803 0.038 0.000 0.841 260 Q CB 1.106 29.862 28.738 0.030 0.000 1.220 260 Q HN 0.660 nan 8.270 nan 0.000 0.474 261 E N 1.104 121.324 120.200 0.033 0.000 2.200 261 E HA 0.311 4.661 4.350 -0.000 0.000 0.283 261 E C 0.218 176.828 176.600 0.017 0.000 1.015 261 E CA -0.481 55.935 56.400 0.026 0.000 0.819 261 E CB 0.978 30.692 29.700 0.023 0.000 1.081 261 E HN 0.648 nan 8.360 nan 0.000 0.397 262 G N 2.688 111.496 108.800 0.014 0.000 2.916 262 G HA2 0.401 4.361 3.960 -0.000 0.000 0.280 262 G HA3 0.401 4.361 3.960 -0.000 0.000 0.280 262 G C -0.297 174.606 174.900 0.005 0.000 0.758 262 G CA 0.018 45.124 45.100 0.009 0.000 1.993 262 G HN 0.466 nan 8.290 nan 0.000 0.564 263 V N -0.801 119.116 119.914 0.005 0.000 2.891 263 V HA 0.820 4.940 4.120 -0.000 0.000 0.304 263 V C 0.208 176.304 176.094 0.003 0.000 1.171 263 V CA -0.995 61.307 62.300 0.003 0.000 0.943 263 V CB 1.000 32.824 31.823 0.002 0.000 1.037 263 V HN 0.736 nan 8.190 nan 0.000 0.427 264 K N 2.338 122.739 120.400 0.002 0.000 2.320 264 K HA 0.548 4.868 4.320 -0.000 0.000 0.273 264 K C 0.336 176.937 176.600 0.003 0.000 1.146 264 K CA 0.852 57.141 56.287 0.002 0.000 1.144 264 K CB -0.806 31.695 32.500 0.002 0.000 0.878 264 K HN 2.336 nan 8.250 nan 0.000 0.458 265 Q N 1.062 120.864 119.800 0.003 0.000 2.307 265 Q HA 0.539 4.879 4.340 -0.000 0.000 0.259 265 Q C 0.408 176.410 176.000 0.003 0.000 0.998 265 Q CA -0.042 55.763 55.803 0.003 0.000 0.923 265 Q CB -0.091 28.650 28.738 0.004 0.000 1.196 265 Q HN 1.264 nan 8.270 nan 0.000 0.416 266 K N 0.367 120.769 120.400 0.002 0.000 2.182 266 K HA 0.945 5.265 4.320 -0.000 0.000 0.262 266 K C -0.338 176.263 176.600 0.002 0.000 0.957 266 K CA -0.157 56.132 56.287 0.002 0.000 0.842 266 K CB 1.555 34.056 32.500 0.002 0.000 1.099 266 K HN 2.046 nan 8.250 nan 0.000 0.438 267 A N 0.294 123.115 122.820 0.002 0.000 2.594 267 A HA 0.785 5.105 4.320 -0.000 0.000 0.295 267 A C -0.192 177.393 177.584 0.002 0.000 1.071 267 A CA -0.044 51.994 52.037 0.002 0.000 0.685 267 A CB 0.555 19.556 19.000 0.001 0.000 1.285 267 A HN 2.173 nan 8.150 nan 0.000 0.405 268 I N 0.268 120.839 120.570 0.002 0.000 2.517 268 I HA 0.575 4.745 4.170 -0.000 0.000 0.285 268 I C 0.502 176.620 176.117 0.002 0.000 1.106 268 I CA 0.397 61.699 61.300 0.002 0.000 1.402 268 I CB -0.080 37.921 38.000 0.002 0.000 1.399 268 I HN 1.820 nan 8.210 nan 0.000 0.535 269 L N 5.775 126.999 121.223 0.002 0.000 2.426 269 L HA 0.905 5.245 4.340 -0.000 0.000 0.255 269 L C 0.787 177.658 176.870 0.002 0.000 1.080 269 L CA -0.392 54.449 54.840 0.002 0.000 0.960 269 L CB -0.123 41.937 42.059 0.002 0.000 1.326 269 L HN 1.874 nan 8.230 nan 0.000 0.441 270 A N 3.204 126.025 122.820 0.002 0.000 2.444 270 A HA 0.645 4.965 4.320 -0.000 0.000 0.273 270 A C -2.101 175.485 177.584 0.002 0.000 1.136 270 A CA -1.127 50.911 52.037 0.002 0.000 0.799 270 A CB -0.523 18.478 19.000 0.003 0.000 1.081 270 A HN 0.656 nan 8.150 nan 0.000 0.509 271 P HA 0.250 nan 4.420 nan 0.000 0.266 271 P C 1.127 178.428 177.300 0.003 0.000 1.195 271 P CA 0.690 63.792 63.100 0.002 0.000 0.768 271 P CB 0.583 32.284 31.700 0.002 0.000 0.838 272 Q N 1.919 121.720 119.800 0.003 0.000 2.364 272 Q HA -0.124 4.216 4.340 -0.000 0.000 0.207 272 Q C 2.186 178.188 176.000 0.003 0.000 0.970 272 Q CA 2.148 57.953 55.803 0.003 0.000 0.888 272 Q CB -1.675 27.065 28.738 0.003 0.000 0.951 272 Q HN 0.637 nan 8.270 nan 0.000 0.469 273 Q N -0.066 119.735 119.800 0.003 0.000 2.541 273 Q HA 0.323 4.663 4.340 -0.000 0.000 0.215 273 Q C 1.591 177.592 176.000 0.002 0.000 0.977 273 Q CA 1.071 56.876 55.803 0.002 0.000 0.934 273 Q CB -0.333 28.407 28.738 0.002 0.000 0.988 273 Q HN 0.984 nan 8.270 nan 0.000 0.521 274 G N -1.886 106.916 108.800 0.002 0.000 4.773 274 G HA2 0.554 4.514 3.960 -0.000 0.000 0.269 274 G HA3 0.554 4.514 3.960 -0.000 0.000 0.269 274 G C -0.187 174.714 174.900 0.003 0.000 0.992 274 G CA 0.680 45.782 45.100 0.002 0.000 0.775 274 G HN 1.167 nan 8.290 nan 0.000 0.471 275 V N -1.356 118.560 119.914 0.003 0.000 3.147 275 V HA 1.041 5.161 4.120 -0.000 0.000 0.306 275 V C -0.222 175.874 176.094 0.003 0.000 1.209 275 V CA -0.325 61.977 62.300 0.003 0.000 1.023 275 V CB 1.770 33.595 31.823 0.003 0.000 1.059 275 V HN 0.621 nan 8.190 nan 0.000 0.435 276 T N 0.902 115.458 114.554 0.004 0.000 2.896 276 T HA 1.036 5.386 4.350 -0.000 0.000 0.297 276 T C -0.197 174.505 174.700 0.004 0.000 1.108 276 T CA -0.160 61.942 62.100 0.004 0.000 1.004 276 T CB 1.369 70.239 68.868 0.003 0.000 1.159 276 T HN 2.160 nan 8.240 nan 0.000 0.499 277 R N 1.121 121.624 120.500 0.004 0.000 2.363 277 R HA 0.736 5.076 4.340 -0.000 0.000 0.297 277 R C -0.163 176.140 176.300 0.005 0.000 1.208 277 R CA 0.145 56.248 56.100 0.005 0.000 1.121 277 R CB -1.069 29.234 30.300 0.006 0.000 1.124 277 R HN 1.263 nan 8.270 nan 0.000 0.561 278 D N -0.137 120.266 120.400 0.005 0.000 2.341 278 D HA 0.676 5.316 4.640 -0.000 0.000 0.245 278 D C 1.586 177.889 176.300 0.005 0.000 1.106 278 D CA 0.442 54.444 54.000 0.004 0.000 0.905 278 D CB 1.035 41.837 40.800 0.004 0.000 1.202 278 D HN 2.192 nan 8.370 nan 0.000 0.426 279 L N -1.726 119.500 121.223 0.004 0.000 4.232 279 L HA 0.228 4.568 4.340 -0.000 0.000 0.415 279 L C 2.084 178.957 176.870 0.005 0.000 1.168 279 L CA 2.233 57.076 54.840 0.004 0.000 0.966 279 L CB -3.078 38.984 42.059 0.004 0.000 2.052 279 L HN 2.809 nan 8.230 nan 0.000 0.887 280 K N -2.626 117.777 120.400 0.005 0.000 3.257 280 K HA 0.367 4.687 4.320 -0.000 0.000 0.270 280 K C 1.597 178.201 176.600 0.007 0.000 0.984 280 K CA 2.580 58.871 56.287 0.006 0.000 0.739 280 K CB -2.290 30.214 32.500 0.006 0.000 1.351 280 K HN 3.184 nan 8.250 nan 0.000 0.463 281 G N -2.449 106.355 108.800 0.007 0.000 4.371 281 G HA2 0.539 4.499 3.960 -0.000 0.000 0.160 281 G HA3 0.539 4.499 3.960 -0.000 0.000 0.160 281 G C 0.765 175.670 174.900 0.008 0.000 1.271 281 G CA 0.824 45.929 45.100 0.008 0.000 0.982 281 G HN 1.988 nan 8.290 nan 0.000 0.318 282 Q N 0.474 120.278 119.800 0.007 0.000 2.269 282 Q HA 0.629 4.969 4.340 -0.000 0.000 0.300 282 Q C 0.232 176.236 176.000 0.006 0.000 1.070 282 Q CA 0.686 56.493 55.803 0.007 0.000 0.957 282 Q CB 0.080 28.822 28.738 0.006 0.000 1.131 282 Q HN 2.002 nan 8.270 nan 0.000 0.377 283 A N 2.503 125.327 122.820 0.006 0.000 2.260 283 A HA 0.818 5.138 4.320 -0.000 0.000 0.308 283 A C 0.521 178.108 177.584 0.005 0.000 1.254 283 A CA 0.403 52.443 52.037 0.006 0.000 0.874 283 A CB 0.375 19.378 19.000 0.006 0.000 1.153 283 A HN 1.652 nan 8.150 nan 0.000 0.527 284 T N 0.489 115.046 114.554 0.005 0.000 2.886 284 T HA 0.799 5.149 4.350 -0.000 0.000 0.292 284 T C -0.245 174.457 174.700 0.004 0.000 1.012 284 T CA -0.021 62.081 62.100 0.004 0.000 0.982 284 T CB 1.237 70.107 68.868 0.004 0.000 1.018 284 T HN 1.819 nan 8.240 nan 0.000 0.451 285 A N 0.789 123.611 122.820 0.003 0.000 2.435 285 A HA 1.046 5.366 4.320 -0.000 0.000 0.296 285 A C -0.548 177.038 177.584 0.003 0.000 1.147 285 A CA -0.239 51.800 52.037 0.003 0.000 0.775 285 A CB 0.816 19.818 19.000 0.003 0.000 1.340 285 A HN 2.229 nan 8.150 nan 0.000 0.427 286 L N 0.177 121.402 121.223 0.003 0.000 2.372 286 L HA 0.897 5.237 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 0.162 42.222 42.059 0.002 0.000 1.225 286 L HN 1.931 nan 8.230 nan 0.000 0.414 287 V N 1.713 121.628 119.914 0.002 0.000 3.046 287 V HA 0.977 5.097 4.120 -0.000 0.000 0.316 287 V C 0.332 176.428 176.094 0.002 0.000 1.104 287 V CA -0.529 61.772 62.300 0.002 0.000 1.006 287 V CB 1.929 33.754 31.823 0.002 0.000 1.058 287 V HN 2.117 nan 8.190 nan 0.000 0.440 288 V N 2.070 121.985 119.914 0.002 0.000 2.347 288 V HA 0.722 4.842 4.120 -0.000 0.000 0.280 288 V C 0.359 176.454 176.094 0.002 0.000 1.021 288 V CA -0.232 62.069 62.300 0.002 0.000 0.847 288 V CB 0.411 32.235 31.823 0.002 0.000 0.990 288 V HN 1.571 nan 8.190 nan 0.000 0.444 289 N N 3.045 121.746 118.700 0.002 0.000 2.294 289 N HA 0.516 5.256 4.740 -0.000 0.000 0.248 289 N C 1.599 177.110 175.510 0.001 0.000 1.300 289 N CA 0.494 53.545 53.050 0.002 0.000 0.925 289 N CB 0.596 39.084 38.487 0.002 0.000 1.188 289 N HN 1.852 nan 8.380 nan 0.000 0.512 290 A N -1.452 121.369 122.820 0.001 0.000 2.019 290 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 290 A C 2.333 179.918 177.584 0.001 0.000 1.164 290 A CA 2.417 54.455 52.037 0.001 0.000 0.644 290 A CB -1.112 17.889 19.000 0.001 0.000 0.805 290 A HN 1.330 nan 8.150 nan 0.000 0.449 291 Q N -1.131 118.670 119.800 0.001 0.000 2.291 291 Q HA 0.335 4.675 4.340 -0.000 0.000 0.211 291 Q C 0.882 176.883 176.000 0.001 0.000 0.925 291 Q CA 1.636 57.440 55.803 0.001 0.000 0.949 291 Q CB -2.238 26.501 28.738 0.001 0.000 1.015 291 Q HN 1.928 nan 8.270 nan 0.000 0.477 292 N N -2.400 116.301 118.700 0.001 0.000 2.650 292 N HA -0.124 4.616 4.740 -0.000 0.000 0.249 292 N C 0.486 175.997 175.510 0.001 0.000 1.155 292 N CA 2.155 55.206 53.050 0.001 0.000 0.747 292 N CB -2.501 35.986 38.487 0.001 0.000 1.132 292 N HN 1.609 nan 8.380 nan 0.000 0.564 293 K N -0.637 119.764 120.400 0.001 0.000 2.156 293 K HA 1.018 5.338 4.320 -0.000 0.000 0.254 293 K C 0.452 177.053 176.600 0.001 0.000 0.950 293 K CA 0.126 56.414 56.287 0.001 0.000 0.849 293 K CB 0.989 33.490 32.500 0.001 0.000 1.100 293 K HN 1.863 nan 8.250 nan 0.000 0.434 294 V N 0.729 120.644 119.914 0.001 0.000 2.530 294 V HA 0.696 4.816 4.120 -0.000 0.000 0.282 294 V C 0.446 176.541 176.094 0.002 0.000 1.048 294 V CA 0.239 62.540 62.300 0.002 0.000 0.997 294 V CB 0.282 32.106 31.823 0.002 0.000 0.987 294 V HN 1.204 nan 8.190 nan 0.000 0.477 295 E N 2.602 122.803 120.200 0.002 0.000 2.281 295 E HA 0.970 5.320 4.350 -0.000 0.000 0.257 295 E C -0.545 176.057 176.600 0.002 0.000 0.971 295 E CA -0.160 56.242 56.400 0.002 0.000 0.839 295 E CB 1.718 31.419 29.700 0.002 0.000 1.238 295 E HN 2.510 nan 8.360 nan 0.000 0.412 296 L N 0.167 121.392 121.223 0.002 0.000 2.401 296 L HA 0.943 5.283 4.340 -0.000 0.000 0.263 296 L C 0.309 177.181 176.870 0.003 0.000 1.004 296 L CA -0.234 54.608 54.840 0.003 0.000 0.881 296 L CB 0.030 42.091 42.059 0.002 0.000 1.219 296 L HN 1.286 nan 8.230 nan 0.000 0.441 297 R N 2.180 122.682 120.500 0.003 0.000 2.589 297 R HA 0.968 5.308 4.340 -0.000 0.000 0.293 297 R C -0.143 176.159 176.300 0.004 0.000 0.963 297 R CA 0.101 56.203 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 2.359 nan 8.270 nan 0.000 0.459 298 V N 1.267 121.184 119.914 0.004 0.000 2.432 298 V HA 0.756 4.876 4.120 -0.000 0.000 0.271 298 V C 0.855 176.952 176.094 0.005 0.000 1.046 298 V CA -0.129 62.173 62.300 0.005 0.000 0.945 298 V CB 0.607 32.433 31.823 0.005 0.000 0.992 298 V HN 1.370 nan 8.190 nan 0.000 0.471 299 I N 3.571 124.144 120.570 0.005 0.000 2.793 299 I HA 0.933 5.103 4.170 -0.000 0.000 0.313 299 I C 0.599 176.720 176.117 0.006 0.000 0.998 299 I CA -0.590 60.713 61.300 0.005 0.000 1.140 299 I CB 1.105 39.108 38.000 0.005 0.000 1.327 299 I HN 1.038 nan 8.210 nan 0.000 0.491 300 K N 3.288 123.692 120.400 0.007 0.000 2.901 300 K HA 0.841 5.161 4.320 -0.000 0.000 0.199 300 K C -0.037 176.567 176.600 0.007 0.000 1.140 300 K CA 0.154 56.445 56.287 0.008 0.000 1.030 300 K CB 0.340 32.845 32.500 0.009 0.000 1.437 300 K HN 2.391 nan 8.250 nan 0.000 0.552 301 A N 0.350 123.173 122.820 0.006 0.000 2.320 301 A HA 0.589 4.909 4.320 -0.000 0.000 0.287 301 A C 0.966 178.553 177.584 0.005 0.000 1.181 301 A CA 0.461 52.500 52.037 0.005 0.000 0.831 301 A CB -0.109 18.894 19.000 0.004 0.000 1.102 301 A HN 0.742 nan 8.150 nan 0.000 0.513 302 D N 1.633 122.035 120.400 0.004 0.000 2.716 302 D HA 0.412 5.052 4.640 -0.000 0.000 0.273 302 D C 1.328 177.629 176.300 0.003 0.000 1.024 302 D CA 1.087 55.090 54.000 0.004 0.000 0.944 302 D CB -0.305 40.497 40.800 0.003 0.000 1.186 302 D HN 1.047 nan 8.370 nan 0.000 0.485 303 R N -0.878 119.622 120.500 -0.000 0.000 2.652 303 R HA 0.849 5.189 4.340 -0.000 0.000 0.271 303 R C 0.202 176.503 176.300 0.002 0.000 1.129 303 R CA 0.341 56.441 56.100 -0.000 0.000 1.200 303 R CB -0.352 29.946 30.300 -0.003 0.000 1.146 303 R HN 1.466 nan 8.270 nan 0.000 0.581 304 V N -0.614 119.301 119.914 0.002 0.000 2.498 304 V HA 0.676 4.796 4.120 -0.000 0.000 0.283 304 V C -0.047 176.048 176.094 0.002 0.000 1.015 304 V CA -0.256 62.046 62.300 0.003 0.000 0.867 304 V CB 1.127 32.952 31.823 0.004 0.000 1.025 304 V HN 1.500 nan 8.190 nan 0.000 0.441 305 I N 3.805 124.376 120.570 0.002 0.000 2.328 305 I HA 0.868 5.038 4.170 -0.000 0.000 0.287 305 I C 1.300 177.418 176.117 0.002 0.000 1.012 305 I CA 0.412 61.713 61.300 0.002 0.000 1.195 305 I CB 0.438 38.439 38.000 0.001 0.000 1.350 305 I HN 2.436 nan 8.210 nan 0.000 0.464 306 G N 3.291 112.092 108.800 0.002 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 0.682 175.584 174.900 0.002 0.000 1.293 306 G CA 1.564 46.665 45.100 0.002 0.000 1.011 306 G HN 2.206 nan 8.290 nan 0.000 0.673 307 D N -0.375 120.027 120.400 0.002 0.000 2.516 307 D HA 0.707 5.347 4.640 -0.000 0.000 0.241 307 D C 0.873 177.174 176.300 0.002 0.000 1.246 307 D CA 1.632 55.633 54.000 0.002 0.000 0.808 307 D CB -0.171 40.631 40.800 0.002 0.000 1.147 307 D HN 1.324 nan 8.370 nan 0.000 0.527 308 K N -1.173 119.228 120.400 0.002 0.000 2.185 308 K HA 0.799 5.119 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 -0.109 56.180 56.287 0.002 0.000 0.873 308 K CB 0.408 32.909 32.500 0.002 0.000 1.118 308 K HN 1.187 nan 8.250 nan 0.000 0.441 309 W N -0.247 121.055 121.300 0.002 0.000 2.587 309 W HA 0.625 5.285 4.660 -0.000 0.000 0.324 309 W C 0.039 176.559 176.519 0.002 0.000 1.040 309 W CA -0.796 56.550 57.345 0.002 0.000 1.222 309 W CB -0.336 29.126 29.460 0.003 0.000 1.381 309 W HN 1.328 nan 8.180 nan 0.000 0.483 310 L N 2.989 124.213 121.223 0.001 0.000 2.536 310 L HA 0.619 4.959 4.340 -0.000 0.000 0.282 310 L C 0.448 177.319 176.870 0.001 0.000 1.147 310 L CA -0.077 54.764 54.840 0.001 0.000 0.936 310 L CB -0.600 41.458 42.059 -0.001 0.000 1.279 310 L HN 1.851 nan 8.230 nan 0.000 0.461 311 V N 3.381 123.296 119.914 0.002 0.000 2.397 311 V HA 0.540 4.660 4.120 -0.000 0.000 0.262 311 V C 1.403 177.499 176.094 0.003 0.000 1.047 311 V CA 0.615 62.916 62.300 0.003 0.000 1.003 311 V CB -0.285 31.540 31.823 0.003 0.000 1.037 311 V HN 1.137 nan 8.190 nan 0.000 0.480 312 T N 2.995 117.551 114.554 0.003 0.000 2.857 312 T HA 0.447 4.797 4.350 -0.000 0.000 0.266 312 T C 0.844 175.547 174.700 0.005 0.000 1.048 312 T CA 2.077 64.179 62.100 0.003 0.000 1.139 312 T CB -0.023 68.847 68.868 0.003 0.000 0.874 312 T HN 1.751 nan 8.240 nan 0.000 0.455 313 E N -0.778 119.425 120.200 0.006 0.000 2.367 313 E HA 0.546 4.896 4.350 -0.000 0.000 0.292 313 E C 0.214 176.817 176.600 0.006 0.000 0.900 313 E CA 0.019 56.423 56.400 0.007 0.000 0.807 313 E CB 0.475 30.180 29.700 0.008 0.000 1.337 313 E HN 1.007 nan 8.360 nan 0.000 0.394 314 G N -0.985 107.818 108.800 0.005 0.000 3.897 314 G HA2 0.521 4.481 3.960 -0.000 0.000 0.207 314 G HA3 0.521 4.481 3.960 -0.000 0.000 0.207 314 G C 0.280 175.183 174.900 0.004 0.000 0.872 314 G CA 0.721 45.824 45.100 0.005 0.000 0.872 314 G HN 1.926 nan 8.290 nan 0.000 0.442 315 L N 0.341 121.566 121.223 0.004 0.000 2.482 315 L HA 0.936 5.276 4.340 -0.000 0.000 0.269 315 L C -0.024 176.848 176.870 0.003 0.000 0.967 315 L CA 0.322 55.164 54.840 0.003 0.000 0.851 315 L CB 0.162 42.223 42.059 0.003 0.000 1.242 315 L HN 0.993 nan 8.230 nan 0.000 0.404 316 N N 1.442 120.144 118.700 0.003 0.000 2.418 316 N HA 0.931 5.671 4.740 -0.000 0.000 0.283 316 N C 0.687 176.198 175.510 0.002 0.000 1.267 316 N CA -0.149 52.903 53.050 0.003 0.000 0.975 316 N CB 0.888 39.377 38.487 0.003 0.000 1.167 316 N HN 2.346 nan 8.380 nan 0.000 0.581 317 A N -1.555 121.266 122.820 0.002 0.000 2.454 317 A HA 0.582 4.902 4.320 -0.000 0.000 0.260 317 A C 1.615 179.200 177.584 0.002 0.000 1.106 317 A CA 0.845 52.883 52.037 0.002 0.000 0.780 317 A CB -0.830 18.171 19.000 0.002 0.000 1.044 317 A HN 2.404 nan 8.150 nan 0.000 0.498 318 G N 0.760 109.561 108.800 0.002 0.000 2.491 318 G HA2 0.130 4.090 3.960 -0.000 0.000 0.203 318 G HA3 0.130 4.090 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 0.559 45.660 45.100 0.002 0.000 0.675 318 G HN 1.646 nan 8.290 nan 0.000 0.504 319 D N 0.915 121.316 120.400 0.002 0.000 2.515 319 D HA 0.575 5.215 4.640 -0.000 0.000 0.230 319 D C 0.409 176.710 176.300 0.002 0.000 1.181 319 D CA 1.848 55.849 54.000 0.002 0.000 0.875 319 D CB -0.137 40.664 40.800 0.002 0.000 1.213 319 D HN 1.708 nan 8.370 nan 0.000 0.478 320 K N -0.553 119.848 120.400 0.002 0.000 2.293 320 K HA 0.724 5.044 4.320 -0.000 0.000 0.267 320 K C 0.061 176.662 176.600 0.002 0.000 1.010 320 K CA 0.129 56.417 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 1.774 nan 8.250 nan 0.000 0.450 321 I N 1.193 121.764 120.570 0.002 0.000 2.315 321 I HA 0.723 4.893 4.170 -0.000 0.000 0.291 321 I C 0.792 176.911 176.117 0.002 0.000 1.006 321 I CA -0.920 60.381 61.300 0.002 0.000 1.265 321 I CB 0.126 38.127 38.000 0.002 0.000 1.387 321 I HN 1.092 nan 8.210 nan 0.000 0.475 322 I N 4.645 125.216 120.570 0.002 0.000 2.494 322 I HA 0.676 4.846 4.170 -0.000 0.000 0.289 322 I C 1.060 177.178 176.117 0.002 0.000 1.106 322 I CA 0.463 61.764 61.300 0.002 0.000 1.369 322 I CB -0.407 37.594 38.000 0.002 0.000 1.410 322 I HN 1.197 nan 8.210 nan 0.000 0.523 323 T N 3.114 117.669 114.554 0.002 0.000 3.082 323 T HA 0.533 4.883 4.350 -0.000 0.000 0.235 323 T C 1.244 175.945 174.700 0.002 0.000 0.991 323 T CA 0.980 63.081 62.100 0.002 0.000 1.220 323 T CB -0.188 68.681 68.868 0.002 0.000 0.909 323 T HN 1.403 nan 8.240 nan 0.000 0.424 324 E N 0.967 121.168 120.200 0.002 0.000 1.986 324 E HA 0.542 4.892 4.350 -0.000 0.000 0.264 324 E C 0.647 177.247 176.600 0.001 0.000 1.023 324 E CA -0.345 56.056 56.400 0.002 0.000 0.834 324 E CB -0.455 29.246 29.700 0.001 0.000 1.111 324 E HN 1.214 nan 8.360 nan 0.000 0.417 325 G N -0.811 107.990 108.800 0.002 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 1.252 176.153 174.900 0.002 0.000 0.853 325 G CA 0.475 45.575 45.100 0.001 0.000 0.920 325 G HN 1.469 nan 8.290 nan 0.000 0.715 326 L N -0.019 121.205 121.223 0.002 0.000 2.558 326 L HA 0.743 5.083 4.340 -0.000 0.000 0.225 326 L C 2.518 179.389 176.870 0.002 0.000 1.128 326 L CA 2.368 57.209 54.840 0.002 0.000 0.868 326 L CB -1.663 40.397 42.059 0.002 0.000 1.006 326 L HN 0.714 nan 8.230 nan 0.000 0.454 327 Q N -0.976 118.825 119.800 0.002 0.000 2.439 327 Q HA 0.313 4.653 4.340 -0.000 0.000 0.211 327 Q C 1.019 177.020 176.000 0.002 0.000 0.978 327 Q CA 2.102 57.906 55.803 0.002 0.000 0.897 327 Q CB -1.220 27.519 28.738 0.002 0.000 0.956 327 Q HN 2.131 nan 8.270 nan 0.000 0.483 328 F N -3.072 116.879 119.950 0.001 0.000 3.667 328 F HA 0.644 5.171 4.527 -0.000 0.000 0.396 328 F C -0.382 175.419 175.800 0.001 0.000 1.173 328 F CA -0.645 57.356 58.000 0.001 0.000 1.453 328 F CB -0.039 38.961 39.000 0.001 0.000 2.117 328 F HN 0.779 nan 8.300 nan 0.000 0.789 329 V N -0.690 119.225 119.914 0.001 0.000 3.098 329 V HA 1.131 5.251 4.120 -0.000 0.000 0.310 329 V C -0.562 175.532 176.094 0.001 0.000 1.515 329 V CA -0.299 62.002 62.300 0.001 0.000 1.020 329 V CB 1.012 32.836 31.823 0.002 0.000 1.053 329 V HN 2.593 nan 8.190 nan 0.000 0.476 330 Q N 0.431 120.232 119.800 0.002 0.000 2.666 330 Q HA 0.674 5.014 4.340 -0.000 0.000 0.276 330 Q C -3.211 172.790 176.000 0.002 0.000 0.952 330 Q CA -0.547 55.257 55.803 0.002 0.000 0.850 330 Q CB 0.809 29.548 28.738 0.001 0.000 1.512 330 Q HN 1.365 nan 8.270 nan 0.000 0.395 331 P HA 0.527 nan 4.420 nan 0.000 0.276 331 P C 0.725 178.026 177.300 0.002 0.000 1.253 331 P CA 1.100 64.201 63.100 0.002 0.000 0.766 331 P CB 0.581 32.282 31.700 0.002 0.000 0.845 332 G N 0.600 109.401 108.800 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 -0.221 174.680 174.900 0.001 0.000 1.012 332 G CA -0.183 44.918 45.100 0.001 0.000 0.692 332 G HN 0.785 nan 8.290 nan 0.000 0.492 333 V N -1.027 118.888 119.914 0.001 0.000 3.019 333 V HA 1.031 5.151 4.120 -0.000 0.000 0.317 333 V C 0.074 176.169 176.094 0.001 0.000 1.094 333 V CA 0.074 62.374 62.300 0.001 0.000 1.000 333 V CB 1.448 33.272 31.823 0.001 0.000 1.060 333 V HN 1.156 nan 8.190 nan 0.000 0.443 334 E N 0.537 120.738 120.200 0.001 0.000 2.250 334 E HA 1.002 5.352 4.350 -0.000 0.000 0.265 334 E C -0.358 176.243 176.600 0.001 0.000 1.033 334 E CA 0.025 56.426 56.400 0.001 0.000 0.888 334 E CB 1.542 31.243 29.700 0.001 0.000 1.151 334 E HN 2.660 nan 8.360 nan 0.000 0.412 335 V N -2.310 117.605 119.914 0.001 0.000 3.187 335 V HA 0.935 5.055 4.120 -0.000 0.000 0.303 335 V C -0.020 176.075 176.094 0.001 0.000 1.529 335 V CA -0.456 61.844 62.300 0.001 0.000 1.042 335 V CB 0.955 32.779 31.823 0.001 0.000 1.089 335 V HN 1.168 nan 8.190 nan 0.000 0.471 336 K N 0.322 120.723 120.400 0.001 0.000 2.110 336 K HA 0.930 5.250 4.320 -0.000 0.000 0.263 336 K C 0.104 176.705 176.600 0.001 0.000 0.975 336 K CA 0.002 56.289 56.287 0.001 0.000 0.895 336 K CB 0.996 33.496 32.500 0.001 0.000 1.060 336 K HN 2.631 nan 8.250 nan 0.000 0.448 337 T N 0.485 115.040 114.554 0.001 0.000 2.832 337 T HA 0.589 4.939 4.350 -0.000 0.000 0.313 337 T C -0.053 174.648 174.700 0.001 0.000 1.035 337 T CA 0.008 62.109 62.100 0.001 0.000 0.950 337 T CB -0.453 68.416 68.868 0.001 0.000 0.984 337 T HN 1.554 nan 8.240 nan 0.000 0.486 338 V N 4.315 124.230 119.914 0.001 0.000 2.326 338 V HA 0.678 4.798 4.120 -0.000 0.000 0.281 338 V C -2.142 173.953 176.094 0.001 0.000 1.015 338 V CA -2.253 60.047 62.300 0.001 0.000 0.823 338 V CB 0.777 32.601 31.823 0.001 0.000 1.009 338 V HN 0.629 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