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 1oys_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRHDGRQHDE LRPITFDLDX XXXXEGSVLI TAGNTKVICN ASVEDRVPPF DATA SEQUENCE LRGGGKGWIT AEYSMXXXXX XXXXXXXXXX XXXXGRTMEI QRLIGRALRA DATA SEQUENCE VVDLEKLGER TIWIDCDVIQ ADGGTRTASI TGAFLAMAIA IGKLIKAGTI DATA SEQUENCE KTNPITDFLA AISVGIDKEQ GILLDLNYEE DSSAEVDMNV IMTGSGRFVE DATA SEQUENCE LQGTGEEATF SREDLNGLLG LAEKGIQELI DKQKEVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 R N 1.127 121.577 120.500 -0.084 0.000 2.490 2 R HA 0.342 4.681 4.340 -0.000 0.000 0.278 2 R C 0.540 176.771 176.300 -0.114 0.000 1.069 2 R CA -0.249 55.747 56.100 -0.174 0.000 1.080 2 R CB 0.208 30.452 30.300 -0.094 0.000 1.030 2 R HN 0.337 nan 8.270 nan 0.000 0.491 3 H N 0.851 119.932 119.070 0.018 0.000 2.518 3 H HA -0.141 4.414 4.556 -0.001 0.000 0.292 3 H C 0.920 176.259 175.328 0.018 0.000 1.068 3 H CA 1.010 57.069 56.048 0.018 0.000 1.275 3 H CB 0.094 29.868 29.762 0.021 0.000 1.375 3 H HN 0.624 nan 8.280 nan 0.000 0.563 4 D N -0.287 120.168 120.400 0.091 0.000 2.144 4 D HA -0.052 4.588 4.640 -0.000 0.000 0.200 4 D C 1.908 178.231 176.300 0.038 0.000 0.978 4 D CA 1.537 55.572 54.000 0.057 0.000 0.833 4 D CB 0.065 40.882 40.800 0.028 0.000 0.961 4 D HN 0.598 nan 8.370 nan 0.000 0.470 5 G N -0.156 108.661 108.800 0.027 0.000 2.213 5 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.226 5 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.226 5 G C 0.544 175.449 174.900 0.008 0.000 0.992 5 G CA 0.022 45.134 45.100 0.020 0.000 0.632 5 G HN 0.327 nan 8.290 nan 0.000 0.511 6 R N 0.317 120.818 120.500 0.002 0.000 2.637 6 R HA 0.485 4.825 4.340 -0.000 0.000 0.269 6 R C 0.397 176.697 176.300 -0.001 0.000 1.089 6 R CA -0.418 55.678 56.100 -0.006 0.000 1.177 6 R CB 0.299 30.591 30.300 -0.014 0.000 1.091 6 R HN 0.210 nan 8.270 nan 0.000 0.540 7 Q N 1.475 121.272 119.800 -0.005 0.000 2.317 7 Q HA 0.008 4.347 4.340 -0.000 0.000 0.229 7 Q C 1.326 177.330 176.000 0.006 0.000 0.984 7 Q CA -0.014 55.804 55.803 0.025 0.000 0.911 7 Q CB 0.657 29.401 28.738 0.011 0.000 1.217 7 Q HN 0.765 nan 8.270 nan 0.000 0.501 8 H N 0.668 119.720 119.070 -0.029 0.000 2.456 8 H HA -0.113 4.443 4.556 -0.000 0.000 0.296 8 H C 0.031 175.343 175.328 -0.026 0.000 1.079 8 H CA 1.733 57.762 56.048 -0.032 0.000 1.322 8 H CB 0.197 29.941 29.762 -0.030 0.000 1.388 8 H HN 0.530 nan 8.280 nan 0.000 0.538 9 D N 0.096 119.988 120.400 -0.846 0.000 2.559 9 D HA 0.086 4.726 4.640 -0.000 0.000 0.234 9 D C 0.038 176.178 176.300 -0.267 0.000 1.226 9 D CA -0.456 53.195 54.000 -0.582 0.000 0.830 9 D CB -0.196 40.185 40.800 -0.699 0.000 1.028 9 D HN 0.590 nan 8.370 nan 0.000 0.492 10 E N 0.918 121.010 120.200 -0.180 0.000 2.151 10 E HA 0.330 4.680 4.350 -0.000 0.000 0.275 10 E C -0.489 176.067 176.600 -0.074 0.000 0.936 10 E CA -0.710 55.628 56.400 -0.104 0.000 0.777 10 E CB 1.255 30.911 29.700 -0.073 0.000 1.108 10 E HN 0.118 nan 8.360 nan 0.000 0.401 11 L N 3.809 124.995 121.223 -0.063 0.000 2.436 11 L HA 0.345 4.685 4.340 -0.000 0.000 0.265 11 L C 1.043 177.891 176.870 -0.037 0.000 1.168 11 L CA -0.390 54.423 54.840 -0.045 0.000 0.815 11 L CB 0.651 42.684 42.059 -0.045 0.000 1.109 11 L HN 0.564 nan 8.230 nan 0.000 0.462 12 R N 1.667 122.153 120.500 -0.023 0.000 2.707 12 R HA 0.198 4.538 4.340 -0.000 0.000 0.270 12 R C -2.227 174.055 176.300 -0.029 0.000 1.083 12 R CA -1.474 54.617 56.100 -0.016 0.000 1.182 12 R CB -0.140 30.161 30.300 0.002 0.000 1.084 12 R HN 0.345 nan 8.270 nan 0.000 0.528 13 P HA -0.024 nan 4.420 nan 0.000 0.263 13 P C -0.748 176.514 177.300 -0.064 0.000 1.195 13 P CA 0.589 63.660 63.100 -0.049 0.000 0.762 13 P CB 0.415 32.093 31.700 -0.036 0.000 0.799 14 I N 3.382 123.880 120.570 -0.120 0.000 2.377 14 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 14 I C 0.328 176.274 176.117 -0.285 0.000 0.987 14 I CA -0.028 61.157 61.300 -0.191 0.000 1.185 14 I CB 1.464 39.291 38.000 -0.290 0.000 1.341 14 I HN 0.221 nan 8.210 nan 0.000 0.455 15 T N 6.344 120.767 114.554 -0.217 0.000 2.928 15 T HA 0.514 4.863 4.350 -0.000 0.000 0.296 15 T C -0.723 174.009 174.700 0.053 0.000 1.000 15 T CA -0.281 61.726 62.100 -0.155 0.000 0.989 15 T CB 1.182 70.033 68.868 -0.028 0.000 1.005 15 T HN 0.078 nan 8.240 nan 0.000 0.442 16 F N 2.496 122.459 119.950 0.023 0.000 2.359 16 F HA 0.360 4.887 4.527 0.000 0.000 0.370 16 F C 0.309 176.124 175.800 0.024 0.000 1.077 16 F CA -2.003 56.015 58.000 0.030 0.000 1.136 16 F CB 0.647 39.671 39.000 0.040 0.000 1.387 16 F HN 0.436 nan 8.300 nan 0.000 0.468 17 D N 3.682 124.202 120.400 0.199 0.000 2.313 17 D HA 0.253 4.893 4.640 -0.000 0.000 0.239 17 D C 0.424 176.776 176.300 0.087 0.000 1.142 17 D CA -0.064 54.004 54.000 0.112 0.000 0.847 17 D CB 1.036 41.883 40.800 0.078 0.000 1.082 17 D HN 0.466 nan 8.370 nan 0.000 0.480 18 L N 3.027 124.293 121.223 0.071 0.000 2.783 18 L HA 0.301 4.641 4.340 -0.000 0.000 0.236 18 L C 0.157 177.046 176.870 0.032 0.000 1.225 18 L CA 0.007 54.875 54.840 0.047 0.000 1.026 18 L CB -0.045 42.041 42.059 0.044 0.000 1.314 18 L HN 0.251 nan 8.230 nan 0.000 0.489 26 G N 1.129 109.923 108.800 -0.009 0.000 3.702 26 G HA2 0.076 4.036 3.960 -0.000 0.000 0.288 26 G HA3 0.076 4.036 3.960 -0.000 0.000 0.288 26 G C 0.355 175.246 174.900 -0.015 0.000 1.193 26 G CA -0.021 45.071 45.100 -0.014 0.000 0.952 26 G HN 0.241 nan 8.290 nan 0.000 0.544 27 S N -0.257 115.439 115.700 -0.007 0.000 2.558 27 S HA 0.284 4.754 4.470 -0.000 0.000 0.288 27 S C 0.140 174.740 174.600 0.000 0.000 1.318 27 S CA -0.023 58.175 58.200 -0.003 0.000 1.056 27 S CB 0.727 63.927 63.200 0.001 0.000 0.853 27 S HN 0.087 nan 8.310 nan 0.000 0.505 28 V N 5.932 125.845 119.914 -0.001 0.000 2.531 28 V HA 0.483 4.603 4.120 -0.000 0.000 0.301 28 V C -0.652 175.456 176.094 0.024 0.000 1.034 28 V CA -0.831 61.472 62.300 0.005 0.000 0.865 28 V CB 1.569 33.372 31.823 -0.034 0.000 0.995 28 V HN 0.761 nan 8.190 nan 0.000 0.424 29 L N 6.758 128.012 121.223 0.053 0.000 2.294 29 L HA 0.639 4.979 4.340 -0.000 0.000 0.283 29 L C -0.579 176.364 176.870 0.121 0.000 1.015 29 L CA 0.041 54.921 54.840 0.066 0.000 0.831 29 L CB 1.047 43.138 42.059 0.055 0.000 1.217 29 L HN 0.685 nan 8.230 nan 0.000 0.420 30 I N 4.074 124.723 120.570 0.132 0.000 2.392 30 I HA 0.533 4.702 4.170 -0.000 0.000 0.295 30 I C -0.802 175.416 176.117 0.169 0.000 0.985 30 I CA 0.056 61.497 61.300 0.234 0.000 1.221 30 I CB 1.475 39.612 38.000 0.228 0.000 1.366 30 I HN 0.629 nan 8.210 nan 0.000 0.467 31 T N 6.857 121.509 114.554 0.164 0.000 2.848 31 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 31 T C -0.715 174.029 174.700 0.072 0.000 0.995 31 T CA -0.515 61.639 62.100 0.092 0.000 0.970 31 T CB 1.500 70.400 68.868 0.054 0.000 0.976 31 T HN 0.679 nan 8.240 nan 0.000 0.441 32 A N 2.499 125.359 122.820 0.065 0.000 2.545 32 A HA 0.793 5.113 4.320 -0.000 0.000 0.300 32 A C 0.963 178.570 177.584 0.038 0.000 1.252 32 A CA 0.070 52.136 52.037 0.048 0.000 0.753 32 A CB -0.079 18.962 19.000 0.069 0.000 1.144 32 A HN 1.388 nan 8.150 nan 0.000 0.457 33 G N 2.557 111.370 108.800 0.021 0.000 2.602 33 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.310 33 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.310 33 G C 0.703 175.619 174.900 0.027 0.000 1.183 33 G CA 0.657 45.770 45.100 0.022 0.000 0.979 33 G HN 0.746 nan 8.290 nan 0.000 0.545 34 N N 1.242 119.963 118.700 0.035 0.000 2.280 34 N HA 0.140 4.880 4.740 -0.000 0.000 0.192 34 N C 0.496 176.029 175.510 0.039 0.000 1.109 34 N CA 0.840 53.909 53.050 0.032 0.000 0.855 34 N CB 0.429 38.934 38.487 0.029 0.000 0.974 34 N HN 0.485 nan 8.380 nan 0.000 0.482 35 T N 1.609 116.194 114.554 0.052 0.000 2.832 35 T HA 0.280 4.630 4.350 -0.000 0.000 0.296 35 T C 0.150 174.886 174.700 0.059 0.000 0.968 35 T CA 0.190 62.326 62.100 0.061 0.000 1.107 35 T CB 1.004 69.919 68.868 0.077 0.000 0.916 35 T HN -0.046 nan 8.240 nan 0.000 0.517 36 K N 2.205 122.636 120.400 0.053 0.000 2.482 36 K HA 0.665 4.985 4.320 -0.000 0.000 0.251 36 K C -1.536 175.090 176.600 0.043 0.000 0.936 36 K CA -0.759 55.558 56.287 0.051 0.000 0.791 36 K CB 2.404 34.926 32.500 0.036 0.000 1.213 36 K HN 0.285 nan 8.250 nan 0.000 0.428 37 V N 3.997 123.942 119.914 0.052 0.000 2.760 37 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 37 V C -0.594 175.518 176.094 0.030 0.000 1.077 37 V CA -0.875 61.445 62.300 0.034 0.000 0.910 37 V CB 2.006 33.866 31.823 0.061 0.000 1.008 37 V HN 0.654 nan 8.190 nan 0.000 0.424 38 I N 3.277 123.850 120.570 0.005 0.000 2.336 38 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 38 I C -0.492 175.628 176.117 0.005 0.000 0.991 38 I CA -0.111 61.193 61.300 0.007 0.000 1.227 38 I CB 1.207 39.205 38.000 -0.003 0.000 1.366 38 I HN 0.513 nan 8.210 nan 0.000 0.466 39 C N 5.032 124.338 119.300 0.011 0.000 2.408 39 C HA 0.530 4.990 4.460 -0.000 0.000 0.321 39 C C 0.047 175.041 174.990 0.006 0.000 1.245 39 C CA -0.632 58.394 59.018 0.014 0.000 1.523 39 C CB 0.959 28.707 27.740 0.014 0.000 2.178 39 C HN 0.728 nan 8.230 nan 0.000 0.488 40 N N 1.014 119.724 118.700 0.016 0.000 2.238 40 N HA 0.755 5.494 4.740 -0.000 0.000 0.302 40 N C -1.022 174.505 175.510 0.028 0.000 1.072 40 N CA -0.100 52.959 53.050 0.014 0.000 0.792 40 N CB 1.636 40.132 38.487 0.016 0.000 1.425 40 N HN 0.898 nan 8.380 nan 0.000 0.478 41 A N 1.464 124.293 122.820 0.014 0.000 2.342 41 A HA 0.730 5.050 4.320 -0.000 0.000 0.323 41 A C -0.857 176.753 177.584 0.042 0.000 1.125 41 A CA -0.591 51.460 52.037 0.024 0.000 0.785 41 A CB 1.089 20.074 19.000 -0.025 0.000 1.221 41 A HN 0.507 nan 8.150 nan 0.000 0.463 42 S N 1.328 117.086 115.700 0.096 0.000 2.547 42 S HA 0.647 5.116 4.470 -0.000 0.000 0.281 42 S C -1.108 173.582 174.600 0.150 0.000 1.118 42 S CA -0.415 57.844 58.200 0.099 0.000 0.947 42 S CB 1.251 64.504 63.200 0.089 0.000 1.053 42 S HN 0.910 nan 8.310 nan 0.000 0.482 43 V N 4.172 124.147 119.914 0.101 0.000 2.435 43 V HA 0.619 4.739 4.120 -0.000 0.000 0.290 43 V C -0.039 176.129 176.094 0.122 0.000 1.030 43 V CA -0.600 61.767 62.300 0.113 0.000 0.881 43 V CB 1.459 33.313 31.823 0.052 0.000 0.983 43 V HN 0.919 nan 8.190 nan 0.000 0.445 44 E N 2.062 122.368 120.200 0.176 0.000 2.256 44 E HA 0.366 4.715 4.350 -0.000 0.000 0.268 44 E C -1.173 175.498 176.600 0.120 0.000 0.877 44 E CA -0.681 55.809 56.400 0.151 0.000 0.757 44 E CB 1.860 31.700 29.700 0.232 0.000 1.183 44 E HN 0.678 nan 8.360 nan 0.000 0.418 45 D N 3.483 123.927 120.400 0.074 0.000 3.008 45 D HA 0.151 4.791 4.640 -0.000 0.000 0.242 45 D C -0.463 175.867 176.300 0.049 0.000 1.222 45 D CA 0.399 54.431 54.000 0.052 0.000 0.883 45 D CB 0.082 40.900 40.800 0.031 0.000 1.110 45 D HN 0.158 nan 8.370 nan 0.000 0.455 46 R N -0.884 119.661 120.500 0.075 0.000 2.922 46 R HA 0.799 5.138 4.340 -0.000 0.000 0.256 46 R C -1.342 174.988 176.300 0.051 0.000 1.138 46 R CA -1.094 55.041 56.100 0.059 0.000 0.995 46 R CB 2.518 32.867 30.300 0.082 0.000 1.226 46 R HN -0.064 nan 8.270 nan 0.000 0.481 47 V N 1.123 121.034 119.914 -0.005 0.000 3.147 47 V HA 0.346 4.465 4.120 -0.000 0.000 0.299 47 V C -2.591 173.390 176.094 -0.189 0.000 1.302 47 V CA -2.218 60.030 62.300 -0.087 0.000 1.015 47 V CB 2.746 34.496 31.823 -0.121 0.000 1.086 47 V HN 0.541 nan 8.190 nan 0.000 0.437 48 P HA 0.145 nan 4.420 nan 0.000 0.266 48 P C -2.035 175.028 177.300 -0.396 0.000 1.193 48 P CA -0.675 62.187 63.100 -0.397 0.000 0.770 48 P CB 0.210 31.500 31.700 -0.684 0.000 0.836 49 P HA -0.241 nan 4.420 nan 0.000 0.218 49 P C 1.215 178.453 177.300 -0.104 0.000 1.154 49 P CA 1.850 64.891 63.100 -0.098 0.000 0.872 49 P CB -0.586 31.109 31.700 -0.008 0.000 0.790 50 F N -1.563 118.308 119.950 -0.132 0.000 2.722 50 F HA 0.092 4.619 4.527 -0.000 0.000 0.298 50 F C 1.515 177.236 175.800 -0.131 0.000 1.175 50 F CA 0.580 58.502 58.000 -0.129 0.000 1.462 50 F CB -1.191 37.716 39.000 -0.155 0.000 1.111 50 F HN -0.182 nan 8.300 nan 0.000 0.592 51 L N -0.422 120.484 121.223 -0.530 0.000 2.948 51 L HA 0.250 4.590 4.340 -0.000 0.000 0.259 51 L C 0.854 177.596 176.870 -0.213 0.000 1.136 51 L CA -0.417 54.172 54.840 -0.417 0.000 0.959 51 L CB -0.094 41.577 42.059 -0.647 0.000 1.370 51 L HN -0.206 nan 8.230 nan 0.000 0.552 52 R N 1.415 121.808 120.500 -0.179 0.000 2.481 52 R HA 0.042 4.382 4.340 -0.000 0.000 0.291 52 R C 1.202 177.463 176.300 -0.063 0.000 0.934 52 R CA 1.166 57.206 56.100 -0.100 0.000 1.116 52 R CB -0.249 30.008 30.300 -0.071 0.000 0.895 52 R HN 0.407 nan 8.270 nan 0.000 0.410 53 G N 2.081 110.853 108.800 -0.047 0.000 2.320 53 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.242 53 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.242 53 G C 1.116 176.001 174.900 -0.026 0.000 1.033 53 G CA 0.515 45.598 45.100 -0.029 0.000 0.620 53 G HN 0.738 nan 8.290 nan 0.000 0.517 54 G N 0.323 109.101 108.800 -0.037 0.000 2.462 54 G HA2 0.334 4.294 3.960 -0.000 0.000 0.220 54 G HA3 0.334 4.294 3.960 -0.000 0.000 0.220 54 G C 2.133 177.024 174.900 -0.014 0.000 1.121 54 G CA 2.226 47.311 45.100 -0.025 0.000 0.758 54 G HN 2.263 nan 8.290 nan 0.000 0.559 55 G N -1.127 107.662 108.800 -0.018 0.000 2.179 55 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.260 55 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.260 55 G C 0.315 175.214 174.900 -0.001 0.000 0.977 55 G CA 0.682 45.777 45.100 -0.008 0.000 0.641 55 G HN 0.668 nan 8.290 nan 0.000 0.533 56 K N 0.352 120.751 120.400 -0.002 0.000 2.207 56 K HA 0.591 4.911 4.320 -0.000 0.000 0.255 56 K C 0.969 177.584 176.600 0.025 0.000 0.941 56 K CA -0.258 56.040 56.287 0.018 0.000 0.825 56 K CB 1.837 34.358 32.500 0.034 0.000 1.119 56 K HN 0.222 nan 8.250 nan 0.000 0.430 57 G N 1.263 110.092 108.800 0.047 0.000 2.508 57 G HA2 0.222 4.182 3.960 -0.000 0.000 0.278 57 G HA3 0.222 4.182 3.960 -0.000 0.000 0.278 57 G C -1.286 173.729 174.900 0.190 0.000 1.389 57 G CA -0.440 44.705 45.100 0.074 0.000 1.050 57 G HN 0.649 nan 8.290 nan 0.000 0.522 58 W N -1.066 120.169 121.300 -0.110 0.000 3.248 58 W HA 0.572 5.232 4.660 -0.000 0.000 0.311 58 W C -2.047 174.378 176.519 -0.156 0.000 1.258 58 W CA -0.736 56.530 57.345 -0.132 0.000 1.191 58 W CB 1.389 30.738 29.460 -0.184 0.000 1.389 58 W HN 0.353 nan 8.180 nan 0.000 0.561 59 I N 3.472 123.461 120.570 -0.969 0.000 2.533 59 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 59 I C -0.219 175.334 176.117 -0.939 0.000 1.056 59 I CA -0.508 60.361 61.300 -0.719 0.000 1.057 59 I CB 2.447 40.153 38.000 -0.489 0.000 1.240 59 I HN 0.211 nan 8.210 nan 0.000 0.423 60 T N 3.997 118.184 114.554 -0.611 0.000 2.883 60 T HA 0.859 5.209 4.350 -0.000 0.000 0.301 60 T C -1.670 172.870 174.700 -0.267 0.000 1.158 60 T CA -0.428 61.403 62.100 -0.448 0.000 1.007 60 T CB 1.860 70.459 68.868 -0.448 0.000 1.186 60 T HN 0.749 nan 8.240 nan 0.000 0.499 61 A N 2.585 125.349 122.820 -0.093 0.000 2.435 61 A HA 0.837 5.157 4.320 -0.000 0.000 0.304 61 A C -1.073 176.610 177.584 0.164 0.000 1.064 61 A CA -0.700 51.372 52.037 0.058 0.000 0.727 61 A CB 1.522 20.550 19.000 0.047 0.000 1.284 61 A HN 0.684 nan 8.150 nan 0.000 0.415 62 E N 0.447 120.786 120.200 0.231 0.000 2.179 62 E HA 0.478 4.828 4.350 -0.000 0.000 0.275 62 E C -1.942 174.797 176.600 0.232 0.000 0.945 62 E CA -0.172 56.369 56.400 0.236 0.000 0.792 62 E CB 2.219 32.057 29.700 0.230 0.000 1.125 62 E HN 0.575 nan 8.360 nan 0.000 0.397 63 Y N 0.922 121.268 120.300 0.077 0.000 2.396 63 Y HA 0.345 4.895 4.550 -0.000 0.000 0.332 63 Y C -1.248 174.683 175.900 0.051 0.000 1.034 63 Y CA -0.527 57.607 58.100 0.057 0.000 1.057 63 Y CB 1.351 39.840 38.460 0.048 0.000 1.220 63 Y HN 0.481 nan 8.280 nan 0.000 0.440 64 S N 6.730 122.151 115.700 -0.465 0.000 2.564 64 S HA 0.802 5.272 4.470 -0.000 0.000 0.274 64 S C -1.102 173.246 174.600 -0.420 0.000 1.124 64 S CA -0.952 57.074 58.200 -0.291 0.000 0.869 64 S CB 2.399 65.531 63.200 -0.113 0.000 1.105 64 S HN 0.897 nan 8.310 nan 0.000 0.472 86 R N 0.868 121.392 120.500 0.039 0.000 2.276 86 R HA 0.092 4.432 4.340 -0.000 0.000 0.203 86 R C 2.412 178.723 176.300 0.019 0.000 1.017 86 R CA 1.322 57.436 56.100 0.024 0.000 1.010 86 R CB -0.263 30.053 30.300 0.026 0.000 0.900 86 R HN 0.406 nan 8.270 nan 0.000 0.469 87 T N 1.513 116.103 114.554 0.060 0.000 2.708 87 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 87 T C 1.907 176.637 174.700 0.051 0.000 1.037 87 T CA 1.211 63.371 62.100 0.099 0.000 1.146 87 T CB -0.056 68.912 68.868 0.168 0.000 0.865 87 T HN 0.169 nan 8.240 nan 0.000 0.435 88 M N 0.802 120.434 119.600 0.053 0.000 2.106 88 M HA -0.185 4.295 4.480 -0.000 0.000 0.259 88 M C 2.437 178.740 176.300 0.006 0.000 1.068 88 M CA 1.693 57.020 55.300 0.044 0.000 1.100 88 M CB -0.405 32.222 32.600 0.045 0.000 1.351 88 M HN 0.344 nan 8.290 nan 0.000 0.404 89 E N 0.961 121.153 120.200 -0.013 0.000 2.070 89 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 89 E C 1.774 178.325 176.600 -0.082 0.000 1.004 89 E CA 1.613 57.992 56.400 -0.035 0.000 0.805 89 E CB -0.117 29.564 29.700 -0.032 0.000 0.744 89 E HN 0.533 nan 8.360 nan 0.000 0.451 90 I N 0.558 121.033 120.570 -0.159 0.000 2.315 90 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 90 I C 2.618 178.591 176.117 -0.240 0.000 1.117 90 I CA 0.978 62.096 61.300 -0.303 0.000 1.404 90 I CB -0.341 37.243 38.000 -0.693 0.000 1.071 90 I HN 0.214 nan 8.210 nan 0.000 0.419 91 Q N 0.599 120.322 119.800 -0.127 0.000 2.084 91 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 91 Q C 2.392 178.381 176.000 -0.020 0.000 0.978 91 Q CA 1.517 57.314 55.803 -0.010 0.000 0.844 91 Q CB -0.079 28.704 28.738 0.075 0.000 0.898 91 Q HN 0.422 nan 8.270 nan 0.000 0.426 92 R N 0.115 120.604 120.500 -0.019 0.000 2.092 92 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 92 R C 2.200 178.479 176.300 -0.035 0.000 1.119 92 R CA 0.823 56.918 56.100 -0.009 0.000 0.970 92 R CB -0.293 30.013 30.300 0.009 0.000 0.864 92 R HN 0.153 nan 8.270 nan 0.000 0.440 93 L N 0.748 121.939 121.223 -0.054 0.000 2.046 93 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 93 L C 1.845 178.681 176.870 -0.058 0.000 1.077 93 L CA 1.667 56.474 54.840 -0.055 0.000 0.747 93 L CB -0.199 41.818 42.059 -0.070 0.000 0.896 93 L HN 0.160 nan 8.230 nan 0.000 0.432 94 I N -0.639 119.892 120.570 -0.064 0.000 2.179 94 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 94 I C 2.474 178.547 176.117 -0.074 0.000 1.088 94 I CA 1.375 62.647 61.300 -0.046 0.000 1.357 94 I CB -1.219 36.771 38.000 -0.016 0.000 1.051 94 I HN 0.434 nan 8.210 nan 0.000 0.409 95 G N 0.592 109.330 108.800 -0.104 0.000 2.418 95 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 95 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 95 G C 1.841 176.610 174.900 -0.218 0.000 1.158 95 G CA 0.376 45.355 45.100 -0.201 0.000 0.771 95 G HN 0.265 nan 8.290 nan 0.000 0.545 96 R N 0.402 120.823 120.500 -0.131 0.000 2.070 96 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 96 R C 3.102 179.354 176.300 -0.080 0.000 1.138 96 R CA 1.276 57.317 56.100 -0.097 0.000 0.936 96 R CB -0.580 29.694 30.300 -0.044 0.000 0.839 96 R HN 0.340 nan 8.270 nan 0.000 0.429 97 A N 1.450 124.236 122.820 -0.056 0.000 1.892 97 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 97 A C 2.267 179.832 177.584 -0.031 0.000 1.188 97 A CA 1.380 53.397 52.037 -0.034 0.000 0.631 97 A CB -0.695 18.293 19.000 -0.021 0.000 0.822 97 A HN 0.197 nan 8.150 nan 0.000 0.447 98 L N -1.541 119.657 121.223 -0.042 0.000 2.017 98 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 98 L C 2.827 179.656 176.870 -0.068 0.000 1.073 98 L CA 1.591 56.418 54.840 -0.022 0.000 0.745 98 L CB -0.547 41.476 42.059 -0.059 0.000 0.894 98 L HN 0.347 nan 8.230 nan 0.000 0.432 99 R N -0.067 120.346 120.500 -0.145 0.000 2.159 99 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 99 R C 2.336 178.591 176.300 -0.075 0.000 1.131 99 R CA 1.157 57.161 56.100 -0.160 0.000 0.982 99 R CB -0.315 29.830 30.300 -0.258 0.000 0.868 99 R HN 0.382 nan 8.270 nan 0.000 0.453 100 A N 0.437 123.227 122.820 -0.050 0.000 2.015 100 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 100 A C 1.761 179.336 177.584 -0.014 0.000 1.163 100 A CA 1.435 53.459 52.037 -0.022 0.000 0.646 100 A CB 0.028 19.019 19.000 -0.014 0.000 0.806 100 A HN 0.245 nan 8.150 nan 0.000 0.448 101 V N -3.119 116.791 119.914 -0.007 0.000 3.043 101 V HA 0.521 4.641 4.120 -0.000 0.000 0.357 101 V C -0.417 175.684 176.094 0.012 0.000 1.372 101 V CA -0.467 61.837 62.300 0.006 0.000 1.214 101 V CB -0.147 31.686 31.823 0.017 0.000 1.224 101 V HN 0.025 nan 8.190 nan 0.000 0.507 102 V N 0.787 120.694 119.914 -0.012 0.000 2.569 102 V HA 0.429 4.548 4.120 -0.000 0.000 0.301 102 V C -0.768 175.313 176.094 -0.022 0.000 1.044 102 V CA -0.397 61.888 62.300 -0.025 0.000 0.874 102 V CB 1.862 33.655 31.823 -0.050 0.000 1.002 102 V HN 0.418 nan 8.190 nan 0.000 0.424 103 D N 4.465 124.855 120.400 -0.017 0.000 2.367 103 D HA 0.138 4.778 4.640 -0.000 0.000 0.255 103 D C 1.145 177.442 176.300 -0.004 0.000 1.300 103 D CA 0.114 54.111 54.000 -0.006 0.000 0.959 103 D CB 0.951 41.747 40.800 -0.006 0.000 1.064 103 D HN 0.520 nan 8.370 nan 0.000 0.509 104 L N 2.818 124.044 121.223 0.006 0.000 2.261 104 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 104 L C 2.226 179.109 176.870 0.022 0.000 1.114 104 L CA 0.925 55.776 54.840 0.018 0.000 0.777 104 L CB -0.181 41.910 42.059 0.054 0.000 0.910 104 L HN 0.468 nan 8.230 nan 0.000 0.440 105 E N 0.706 120.918 120.200 0.019 0.000 2.107 105 E HA -0.186 4.163 4.350 -0.000 0.000 0.191 105 E C 1.996 178.600 176.600 0.006 0.000 0.982 105 E CA 0.867 57.276 56.400 0.015 0.000 0.809 105 E CB 0.185 29.894 29.700 0.015 0.000 0.756 105 E HN 0.368 nan 8.360 nan 0.000 0.459 106 K N 0.161 120.561 120.400 0.001 0.000 2.365 106 K HA -0.088 4.232 4.320 -0.000 0.000 0.199 106 K C 1.976 178.571 176.600 -0.008 0.000 1.045 106 K CA 0.426 56.710 56.287 -0.005 0.000 0.962 106 K CB 0.039 32.534 32.500 -0.009 0.000 0.759 106 K HN 0.177 nan 8.250 nan 0.000 0.469 107 L N 0.211 121.430 121.223 -0.008 0.000 2.313 107 L HA 0.085 4.425 4.340 -0.000 0.000 0.214 107 L C 0.635 177.503 176.870 -0.003 0.000 1.119 107 L CA 1.296 56.130 54.840 -0.011 0.000 0.809 107 L CB -0.178 41.872 42.059 -0.014 0.000 0.933 107 L HN 0.293 nan 8.230 nan 0.000 0.449 108 G N -0.003 108.799 108.800 0.002 0.000 2.756 108 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.678 108 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.678 108 G C -0.352 174.552 174.900 0.008 0.000 1.349 108 G CA -0.121 44.981 45.100 0.004 0.000 0.847 108 G HN 0.277 nan 8.290 nan 0.000 0.548 109 E N 0.866 121.068 120.200 0.003 0.000 1.775 109 E HA 0.398 4.748 4.350 -0.000 0.000 0.266 109 E C 0.908 177.514 176.600 0.010 0.000 1.191 109 E CA 0.009 56.409 56.400 -0.001 0.000 1.048 109 E CB -0.224 29.468 29.700 -0.013 0.000 1.081 109 E HN 0.662 nan 8.360 nan 0.000 0.434 110 R N 0.325 120.840 120.500 0.024 0.000 2.690 110 R HA 0.356 4.696 4.340 -0.000 0.000 0.269 110 R C -1.156 175.180 176.300 0.060 0.000 1.037 110 R CA -0.986 55.141 56.100 0.045 0.000 0.877 110 R CB 1.184 31.508 30.300 0.040 0.000 1.255 110 R HN 0.149 nan 8.270 nan 0.000 0.467 111 T N 0.882 115.490 114.554 0.090 0.000 2.856 111 T HA 0.571 4.921 4.350 -0.000 0.000 0.283 111 T C -0.254 174.466 174.700 0.035 0.000 1.008 111 T CA -0.887 61.245 62.100 0.053 0.000 0.997 111 T CB 0.913 69.807 68.868 0.043 0.000 0.992 111 T HN 0.503 nan 8.240 nan 0.000 0.454 112 I N 4.026 124.552 120.570 -0.073 0.000 2.304 112 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 112 I C -0.727 175.334 176.117 -0.093 0.000 1.018 112 I CA -0.785 60.495 61.300 -0.033 0.000 1.260 112 I CB 0.835 38.788 38.000 -0.078 0.000 1.390 112 I HN 0.648 nan 8.210 nan 0.000 0.475 113 W N 7.464 128.760 121.300 -0.007 0.000 2.331 113 W HA 0.471 5.130 4.660 -0.000 0.000 0.306 113 W C -0.383 176.130 176.519 -0.009 0.000 1.162 113 W CA -0.307 57.041 57.345 0.005 0.000 1.232 113 W CB 0.734 30.206 29.460 0.021 0.000 1.235 113 W HN 0.228 nan 8.180 nan 0.000 0.479 114 I N 3.469 124.141 120.570 0.170 0.000 2.412 114 I HA 0.211 4.380 4.170 -0.000 0.000 0.296 114 I C -0.422 175.789 176.117 0.156 0.000 0.987 114 I CA -0.389 60.978 61.300 0.112 0.000 1.180 114 I CB 1.564 39.587 38.000 0.039 0.000 1.340 114 I HN 0.221 nan 8.210 nan 0.000 0.455 115 D N 5.027 125.498 120.400 0.118 0.000 2.696 115 D HA 0.501 5.141 4.640 -0.000 0.000 0.251 115 D C -1.555 174.783 176.300 0.062 0.000 1.188 115 D CA -0.151 53.913 54.000 0.106 0.000 0.876 115 D CB 1.221 42.072 40.800 0.085 0.000 1.334 115 D HN 0.452 nan 8.370 nan 0.000 0.540 116 C N 3.121 122.454 119.300 0.056 0.000 2.417 116 C HA 0.661 5.121 4.460 -0.000 0.000 0.324 116 C C -0.960 173.932 174.990 -0.163 0.000 1.240 116 C CA -0.796 58.218 59.018 -0.008 0.000 1.632 116 C CB 1.216 29.019 27.740 0.104 0.000 2.241 116 C HN 0.503 nan 8.230 nan 0.000 0.499 117 D N 2.091 122.402 120.400 -0.148 0.000 2.542 117 D HA 0.252 4.892 4.640 -0.000 0.000 0.252 117 D C -0.747 175.461 176.300 -0.154 0.000 1.222 117 D CA -0.133 53.758 54.000 -0.181 0.000 0.895 117 D CB 2.112 42.855 40.800 -0.095 0.000 1.207 117 D HN 0.221 nan 8.370 nan 0.000 0.558 118 V N 4.148 123.934 119.914 -0.214 0.000 2.415 118 V HA 0.074 4.193 4.120 -0.000 0.000 0.267 118 V C 1.862 177.920 176.094 -0.061 0.000 1.042 118 V CA -0.062 62.174 62.300 -0.106 0.000 1.000 118 V CB 0.374 32.143 31.823 -0.090 0.000 1.015 118 V HN 0.516 nan 8.190 nan 0.000 0.478 119 I N 1.633 122.186 120.570 -0.029 0.000 3.645 119 I HA 0.331 4.501 4.170 -0.000 0.000 0.300 119 I C 0.693 176.804 176.117 -0.009 0.000 1.260 119 I CA 0.505 61.793 61.300 -0.020 0.000 1.365 119 I CB 0.325 38.318 38.000 -0.012 0.000 1.077 119 I HN 0.618 nan 8.210 nan 0.000 0.439 120 Q N 1.714 121.515 119.800 0.002 0.000 2.281 120 Q HA 0.685 5.025 4.340 -0.000 0.000 0.263 120 Q C -1.759 174.256 176.000 0.024 0.000 0.989 120 Q CA -0.513 55.294 55.803 0.007 0.000 0.852 120 Q CB 2.444 31.188 28.738 0.010 0.000 1.337 120 Q HN 0.397 nan 8.270 nan 0.000 0.418 121 A N 3.074 125.906 122.820 0.020 0.000 2.273 121 A HA 0.540 4.860 4.320 -0.000 0.000 0.315 121 A C -0.845 176.773 177.584 0.057 0.000 1.256 121 A CA -0.349 51.720 52.037 0.052 0.000 0.851 121 A CB 0.907 19.946 19.000 0.065 0.000 1.172 121 A HN 0.721 nan 8.150 nan 0.000 0.508 122 D N 1.891 122.353 120.400 0.103 0.000 2.992 122 D HA 0.433 5.073 4.640 -0.000 0.000 0.372 122 D C 0.213 176.621 176.300 0.179 0.000 1.374 122 D CA 0.982 55.067 54.000 0.142 0.000 0.769 122 D CB 0.016 40.867 40.800 0.086 0.000 1.215 122 D HN 1.472 nan 8.370 nan 0.000 0.473 123 G N -0.577 108.346 108.800 0.204 0.000 2.879 123 G HA2 0.395 4.355 3.960 -0.000 0.000 0.686 123 G HA3 0.395 4.355 3.960 -0.000 0.000 0.686 123 G C 0.813 175.768 174.900 0.092 0.000 1.115 123 G CA -0.049 45.129 45.100 0.131 0.000 0.770 123 G HN 1.191 nan 8.290 nan 0.000 0.601 124 G N 0.465 109.306 108.800 0.069 0.000 2.160 124 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.251 124 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.251 124 G C 1.802 176.752 174.900 0.084 0.000 1.008 124 G CA 1.773 46.910 45.100 0.062 0.000 0.724 124 G HN 2.642 nan 8.290 nan 0.000 0.514 125 T N -1.803 112.816 114.554 0.108 0.000 2.708 125 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 125 T C 2.109 176.903 174.700 0.156 0.000 1.037 125 T CA 1.728 63.915 62.100 0.144 0.000 1.146 125 T CB -0.209 68.769 68.868 0.184 0.000 0.865 125 T HN 0.574 nan 8.240 nan 0.000 0.435 126 R N 1.349 121.912 120.500 0.106 0.000 2.083 126 R HA -0.135 4.204 4.340 -0.000 0.000 0.237 126 R C 2.726 179.047 176.300 0.036 0.000 1.137 126 R CA 2.218 58.338 56.100 0.033 0.000 0.951 126 R CB -0.845 29.435 30.300 -0.034 0.000 0.851 126 R HN 0.706 nan 8.270 nan 0.000 0.434 127 T N -2.116 112.463 114.554 0.041 0.000 2.904 127 T HA 0.091 4.440 4.350 -0.000 0.000 0.267 127 T C 1.995 176.734 174.700 0.065 0.000 1.059 127 T CA 0.784 62.908 62.100 0.040 0.000 1.137 127 T CB -0.179 68.708 68.868 0.031 0.000 0.879 127 T HN 0.307 nan 8.240 nan 0.000 0.467 128 A N 1.689 124.561 122.820 0.088 0.000 1.969 128 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 128 A C 2.651 180.301 177.584 0.109 0.000 1.169 128 A CA 1.692 53.794 52.037 0.108 0.000 0.635 128 A CB -0.969 18.100 19.000 0.116 0.000 0.810 128 A HN 0.521 nan 8.150 nan 0.000 0.445 129 S N -0.162 115.617 115.700 0.132 0.000 2.383 129 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 129 S C 1.772 176.435 174.600 0.105 0.000 1.026 129 S CA 1.341 59.635 58.200 0.156 0.000 0.981 129 S CB -0.436 62.937 63.200 0.289 0.000 0.818 129 S HN 0.562 nan 8.310 nan 0.000 0.472 130 I N 1.444 122.060 120.570 0.077 0.000 2.179 130 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 130 I C 2.537 178.697 176.117 0.072 0.000 1.088 130 I CA 1.206 62.541 61.300 0.059 0.000 1.357 130 I CB -0.832 37.186 38.000 0.030 0.000 1.051 130 I HN 0.261 nan 8.210 nan 0.000 0.409 131 T N 0.389 114.977 114.554 0.056 0.000 2.684 131 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 131 T C 1.919 176.609 174.700 -0.017 0.000 1.036 131 T CA 1.581 63.701 62.100 0.034 0.000 1.148 131 T CB -0.845 68.055 68.868 0.054 0.000 0.863 131 T HN 0.580 nan 8.240 nan 0.000 0.436 132 G N 1.041 109.825 108.800 -0.025 0.000 2.418 132 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.217 132 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.217 132 G C 1.847 176.732 174.900 -0.026 0.000 1.158 132 G CA 0.844 45.902 45.100 -0.069 0.000 0.771 132 G HN 0.585 nan 8.290 nan 0.000 0.545 133 A N 0.314 123.153 122.820 0.031 0.000 1.972 133 A HA 0.041 4.361 4.320 -0.000 0.000 0.219 133 A C 2.131 179.725 177.584 0.017 0.000 1.169 133 A CA 1.574 53.630 52.037 0.031 0.000 0.635 133 A CB -0.503 18.531 19.000 0.057 0.000 0.810 133 A HN 0.416 nan 8.150 nan 0.000 0.446 134 F N 0.337 120.244 119.950 -0.071 0.000 2.084 134 F HA -0.102 4.424 4.527 -0.001 0.000 0.296 134 F C 1.926 177.676 175.800 -0.084 0.000 1.111 134 F CA 1.629 59.584 58.000 -0.074 0.000 1.224 134 F CB -0.364 38.602 39.000 -0.057 0.000 0.991 134 F HN 0.143 nan 8.300 nan 0.000 0.471 135 L N 0.066 121.217 121.223 -0.120 0.000 1.989 135 L HA -0.271 4.068 4.340 -0.000 0.000 0.211 135 L C 2.821 179.550 176.870 -0.235 0.000 1.071 135 L CA 1.442 56.157 54.840 -0.208 0.000 0.749 135 L CB -1.152 40.798 42.059 -0.181 0.000 0.890 135 L HN 0.297 nan 8.230 nan 0.000 0.431 136 A N -0.509 122.214 122.820 -0.161 0.000 1.917 136 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 136 A C 2.315 179.805 177.584 -0.157 0.000 1.182 136 A CA 2.318 54.284 52.037 -0.119 0.000 0.633 136 A CB -0.623 18.338 19.000 -0.065 0.000 0.819 136 A HN 0.506 nan 8.150 nan 0.000 0.448 137 M N -0.503 118.964 119.600 -0.222 0.000 2.132 137 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 137 M C 2.293 178.405 176.300 -0.313 0.000 1.065 137 M CA 1.715 56.869 55.300 -0.244 0.000 1.122 137 M CB -0.293 32.143 32.600 -0.274 0.000 1.365 137 M HN 0.416 nan 8.290 nan 0.000 0.411 138 A N 0.885 123.409 122.820 -0.493 0.000 1.908 138 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 138 A C 1.990 179.433 177.584 -0.234 0.000 1.181 138 A CA 1.892 53.661 52.037 -0.448 0.000 0.627 138 A CB -1.085 17.578 19.000 -0.561 0.000 0.818 138 A HN 0.640 nan 8.150 nan 0.000 0.445 139 I N -0.458 120.003 120.570 -0.181 0.000 2.226 139 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 139 I C 2.960 179.026 176.117 -0.085 0.000 1.100 139 I CA 1.097 62.335 61.300 -0.104 0.000 1.374 139 I CB -0.329 37.626 38.000 -0.075 0.000 1.057 139 I HN 0.375 nan 8.210 nan 0.000 0.413 140 A N 0.762 123.527 122.820 -0.092 0.000 1.930 140 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 140 A C 2.273 179.817 177.584 -0.067 0.000 1.175 140 A CA 1.292 53.291 52.037 -0.063 0.000 0.627 140 A CB -0.694 18.275 19.000 -0.051 0.000 0.815 140 A HN 0.388 nan 8.150 nan 0.000 0.443 141 I N -0.431 120.080 120.570 -0.098 0.000 2.439 141 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 141 I C 2.602 178.675 176.117 -0.073 0.000 1.139 141 I CA 0.884 62.130 61.300 -0.090 0.000 1.438 141 I CB -0.490 37.435 38.000 -0.124 0.000 1.085 141 I HN 0.410 nan 8.210 nan 0.000 0.427 142 G N 1.046 109.799 108.800 -0.078 0.000 2.418 142 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 142 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 142 G C 1.732 176.609 174.900 -0.037 0.000 1.158 142 G CA 0.501 45.568 45.100 -0.055 0.000 0.771 142 G HN 0.316 nan 8.290 nan 0.000 0.545 143 K N -0.641 119.738 120.400 -0.035 0.000 2.148 143 K HA 0.094 4.414 4.320 -0.000 0.000 0.204 143 K C 2.294 178.882 176.600 -0.021 0.000 1.050 143 K CA 0.275 56.548 56.287 -0.024 0.000 0.942 143 K CB -0.168 32.319 32.500 -0.021 0.000 0.724 143 K HN 0.155 nan 8.250 nan 0.000 0.446 144 L N 1.221 122.428 121.223 -0.026 0.000 2.056 144 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 144 L C 1.896 178.754 176.870 -0.019 0.000 1.078 144 L CA 1.549 56.377 54.840 -0.021 0.000 0.749 144 L CB -0.232 41.812 42.059 -0.025 0.000 0.901 144 L HN 0.149 nan 8.230 nan 0.000 0.433 145 I N -1.146 119.409 120.570 -0.025 0.000 2.286 145 I HA -0.282 3.887 4.170 -0.000 0.000 0.245 145 I C 2.192 178.300 176.117 -0.015 0.000 1.104 145 I CA 1.064 62.351 61.300 -0.021 0.000 1.397 145 I CB -0.272 37.713 38.000 -0.026 0.000 1.072 145 I HN 0.188 nan 8.210 nan 0.000 0.417 146 K N 0.835 121.226 120.400 -0.015 0.000 2.288 146 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 146 K C 1.997 178.592 176.600 -0.008 0.000 1.048 146 K CA 1.066 57.347 56.287 -0.010 0.000 0.956 146 K CB -0.050 32.444 32.500 -0.010 0.000 0.746 146 K HN 0.266 nan 8.250 nan 0.000 0.461 147 A N 0.452 123.267 122.820 -0.009 0.000 2.169 147 A HA 0.142 4.462 4.320 -0.000 0.000 0.212 147 A C 1.520 179.101 177.584 -0.006 0.000 1.153 147 A CA 0.949 52.982 52.037 -0.007 0.000 0.756 147 A CB -0.319 18.677 19.000 -0.007 0.000 0.813 147 A HN 0.395 nan 8.150 nan 0.000 0.471 148 G N -1.902 106.894 108.800 -0.007 0.000 2.159 148 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 148 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 148 G C 0.945 175.842 174.900 -0.005 0.000 0.977 148 G CA 1.076 46.173 45.100 -0.006 0.000 0.652 148 G HN 0.469 nan 8.290 nan 0.000 0.531 149 T N 0.392 114.943 114.554 -0.006 0.000 2.833 149 T HA 0.188 4.538 4.350 -0.000 0.000 0.269 149 T C 1.331 176.028 174.700 -0.006 0.000 1.054 149 T CA 1.464 63.561 62.100 -0.005 0.000 1.135 149 T CB -0.125 68.741 68.868 -0.004 0.000 0.869 149 T HN 1.071 nan 8.240 nan 0.000 0.466 150 I N -1.997 118.568 120.570 -0.009 0.000 2.647 150 I HA 0.503 4.673 4.170 -0.000 0.000 0.295 150 I C 0.378 176.489 176.117 -0.010 0.000 1.078 150 I CA -1.218 60.077 61.300 -0.010 0.000 1.048 150 I CB 2.496 40.488 38.000 -0.013 0.000 1.239 150 I HN -0.282 nan 8.210 nan 0.000 0.421 151 K N 1.818 122.213 120.400 -0.008 0.000 2.155 151 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 151 K C 0.634 177.228 176.600 -0.009 0.000 1.052 151 K CA 1.418 57.701 56.287 -0.007 0.000 0.948 151 K CB -0.098 32.399 32.500 -0.005 0.000 0.728 151 K HN 0.892 nan 8.250 nan 0.000 0.448 152 T N -1.459 113.088 114.554 -0.012 0.000 2.896 152 T HA 0.216 4.566 4.350 -0.000 0.000 0.297 152 T C -0.782 173.905 174.700 -0.021 0.000 1.108 152 T CA -1.204 60.888 62.100 -0.014 0.000 1.004 152 T CB 1.658 70.520 68.868 -0.011 0.000 1.159 152 T HN -0.064 nan 8.240 nan 0.000 0.499 153 N N 2.136 120.820 118.700 -0.026 0.000 2.468 153 N HA 0.281 5.020 4.740 -0.000 0.000 0.265 153 N C -1.675 173.811 175.510 -0.039 0.000 1.199 153 N CA -1.692 51.335 53.050 -0.039 0.000 0.928 153 N CB 0.921 39.382 38.487 -0.044 0.000 1.059 153 N HN 0.421 nan 8.380 nan 0.000 0.467 154 P HA 0.186 nan 4.420 nan 0.000 0.252 154 P C -0.237 177.036 177.300 -0.045 0.000 1.218 154 P CA 0.158 63.234 63.100 -0.040 0.000 0.807 154 P CB 0.326 32.002 31.700 -0.039 0.000 1.072 155 I N 1.884 122.415 120.570 -0.064 0.000 2.505 155 I HA 0.000 4.170 4.170 -0.000 0.000 0.287 155 I C 1.749 177.834 176.117 -0.052 0.000 1.104 155 I CA 0.712 61.976 61.300 -0.061 0.000 1.387 155 I CB 0.299 38.233 38.000 -0.110 0.000 1.404 155 I HN 0.020 nan 8.210 nan 0.000 0.528 156 T N 1.007 115.544 114.554 -0.028 0.000 3.023 156 T HA 0.012 4.361 4.350 -0.000 0.000 0.266 156 T C 0.525 175.207 174.700 -0.029 0.000 1.093 156 T CA 0.485 62.570 62.100 -0.024 0.000 1.129 156 T CB 0.297 69.157 68.868 -0.012 0.000 0.899 156 T HN 0.626 nan 8.240 nan 0.000 0.491 157 D N -1.297 119.076 120.400 -0.044 0.000 2.755 157 D HA 0.325 4.965 4.640 -0.000 0.000 0.277 157 D C -1.642 174.581 176.300 -0.127 0.000 1.261 157 D CA -1.014 52.955 54.000 -0.052 0.000 0.759 157 D CB 0.597 41.388 40.800 -0.015 0.000 1.279 157 D HN 0.031 nan 8.370 nan 0.000 0.420 158 F N 0.616 120.503 119.950 -0.104 0.000 2.406 158 F HA 0.531 5.058 4.527 -0.000 0.000 0.327 158 F C 0.527 175.966 175.800 -0.601 0.000 1.153 158 F CA -0.130 57.651 58.000 -0.366 0.000 1.218 158 F CB 0.795 39.676 39.000 -0.198 0.000 1.215 158 F HN 0.203 nan 8.300 nan 0.000 0.570 159 L N 1.783 122.455 121.223 -0.918 0.000 2.482 159 L HA 0.853 5.192 4.340 -0.000 0.000 0.263 159 L C -1.539 175.056 176.870 -0.458 0.000 0.957 159 L CA -0.300 54.182 54.840 -0.597 0.000 0.836 159 L CB 1.766 43.507 42.059 -0.530 0.000 1.324 159 L HN 0.725 nan 8.230 nan 0.000 0.406 160 A N 3.284 125.977 122.820 -0.210 0.000 2.609 160 A HA 1.004 5.324 4.320 -0.000 0.000 0.291 160 A C -1.638 175.915 177.584 -0.053 0.000 1.096 160 A CA -0.059 51.920 52.037 -0.097 0.000 0.684 160 A CB 1.818 20.788 19.000 -0.050 0.000 1.282 160 A HN 1.243 nan 8.150 nan 0.000 0.412 161 A N 0.558 123.372 122.820 -0.010 0.000 2.498 161 A HA 0.869 5.189 4.320 -0.000 0.000 0.298 161 A C -1.168 176.427 177.584 0.018 0.000 1.075 161 A CA -0.427 51.612 52.037 0.003 0.000 0.714 161 A CB 1.284 20.289 19.000 0.008 0.000 1.299 161 A HN 1.136 nan 8.150 nan 0.000 0.407 162 I N 0.497 121.076 120.570 0.015 0.000 3.004 162 I HA 0.502 4.672 4.170 -0.000 0.000 0.305 162 I C -0.168 175.954 176.117 0.008 0.000 1.312 162 I CA -0.145 61.164 61.300 0.015 0.000 0.992 162 I CB 2.579 40.583 38.000 0.007 0.000 1.282 162 I HN 0.921 nan 8.210 nan 0.000 0.449 163 S N 4.304 120.006 115.700 0.003 0.000 2.537 163 S HA 0.911 5.381 4.470 -0.000 0.000 0.301 163 S C -0.573 174.014 174.600 -0.022 0.000 1.092 163 S CA -0.479 57.715 58.200 -0.011 0.000 1.048 163 S CB 1.974 65.168 63.200 -0.010 0.000 1.053 163 S HN 0.643 nan 8.310 nan 0.000 0.501 164 V N -1.255 118.637 119.914 -0.038 0.000 3.160 164 V HA 1.073 5.193 4.120 -0.000 0.000 0.310 164 V C 0.120 176.169 176.094 -0.075 0.000 1.181 164 V CA -0.157 62.115 62.300 -0.047 0.000 1.047 164 V CB 1.236 33.034 31.823 -0.041 0.000 1.068 164 V HN 1.475 nan 8.190 nan 0.000 0.441 165 G N 0.256 109.011 108.800 -0.074 0.000 2.550 165 G HA2 0.665 4.625 3.960 -0.000 0.000 0.293 165 G HA3 0.665 4.625 3.960 -0.000 0.000 0.293 165 G C -2.031 172.821 174.900 -0.080 0.000 1.402 165 G CA -0.735 44.306 45.100 -0.099 0.000 0.784 165 G HN 0.933 nan 8.290 nan 0.000 0.482 166 I N 0.992 121.511 120.570 -0.085 0.000 2.447 166 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 166 I C -1.244 174.850 176.117 -0.038 0.000 1.023 166 I CA -0.564 60.704 61.300 -0.053 0.000 1.083 166 I CB 2.080 40.049 38.000 -0.052 0.000 1.245 166 I HN 0.510 nan 8.210 nan 0.000 0.434 167 D N 4.904 125.287 120.400 -0.028 0.000 2.175 167 D HA 0.162 4.802 4.640 -0.000 0.000 0.248 167 D C 0.956 177.248 176.300 -0.014 0.000 1.047 167 D CA -0.457 53.529 54.000 -0.023 0.000 0.883 167 D CB 1.692 42.474 40.800 -0.029 0.000 1.180 167 D HN 0.413 nan 8.370 nan 0.000 0.438 168 K N 1.610 122.006 120.400 -0.006 0.000 2.281 168 K HA -0.148 4.172 4.320 -0.000 0.000 0.203 168 K C 0.630 177.229 176.600 -0.002 0.000 1.046 168 K CA 1.430 57.717 56.287 0.000 0.000 0.938 168 K CB 0.259 32.763 32.500 0.007 0.000 0.737 168 K HN 0.556 nan 8.250 nan 0.000 0.458 169 E N -1.267 118.929 120.200 -0.006 0.000 2.391 169 E HA -0.012 4.338 4.350 -0.000 0.000 0.206 169 E C 1.120 177.706 176.600 -0.023 0.000 0.851 169 E CA 0.094 56.489 56.400 -0.009 0.000 1.059 169 E CB 0.507 30.208 29.700 0.002 0.000 1.065 169 E HN 0.251 nan 8.360 nan 0.000 0.512 170 Q N 0.459 120.238 119.800 -0.034 0.000 2.247 170 Q HA 0.219 4.558 4.340 -0.000 0.000 0.204 170 Q C 0.610 176.587 176.000 -0.038 0.000 0.872 170 Q CA 0.235 56.012 55.803 -0.043 0.000 0.951 170 Q CB 1.509 30.211 28.738 -0.060 0.000 1.099 170 Q HN 0.277 nan 8.270 nan 0.000 0.501 171 G N 2.194 110.976 108.800 -0.030 0.000 2.512 171 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 171 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 171 G C 0.036 174.929 174.900 -0.010 0.000 1.199 171 G CA -0.209 44.876 45.100 -0.026 0.000 0.941 171 G HN 0.437 nan 8.290 nan 0.000 0.569 172 I N -0.211 120.363 120.570 0.007 0.000 2.529 172 I HA 0.691 4.861 4.170 -0.000 0.000 0.284 172 I C 0.229 176.394 176.117 0.080 0.000 1.082 172 I CA -0.521 60.799 61.300 0.034 0.000 1.406 172 I CB 0.522 38.554 38.000 0.055 0.000 1.405 172 I HN 0.521 nan 8.210 nan 0.000 0.548 173 L N 6.190 127.432 121.223 0.032 0.000 2.370 173 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 173 L C -0.816 176.046 176.870 -0.012 0.000 1.002 173 L CA -0.972 53.881 54.840 0.022 0.000 0.818 173 L CB 2.172 44.229 42.059 -0.004 0.000 1.325 173 L HN 0.557 nan 8.230 nan 0.000 0.418 174 L N 1.899 123.101 121.223 -0.035 0.000 2.322 174 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 174 L C -0.613 176.235 176.870 -0.036 0.000 1.014 174 L CA 0.201 55.013 54.840 -0.047 0.000 0.815 174 L CB 1.234 43.245 42.059 -0.082 0.000 1.247 174 L HN 0.640 nan 8.230 nan 0.000 0.421 175 D N 3.525 123.910 120.400 -0.024 0.000 3.620 175 D HA -0.191 4.448 4.640 -0.000 0.000 0.237 175 D C -1.100 175.197 176.300 -0.006 0.000 1.111 175 D CA 0.832 54.826 54.000 -0.010 0.000 1.070 175 D CB -0.456 40.338 40.800 -0.010 0.000 0.891 175 D HN 0.551 nan 8.370 nan 0.000 0.412 176 L N 1.887 123.106 121.223 -0.007 0.000 2.380 176 L HA 0.301 4.641 4.340 -0.000 0.000 0.273 176 L C 1.417 178.297 176.870 0.016 0.000 1.138 176 L CA -0.796 54.040 54.840 -0.006 0.000 0.832 176 L CB 0.475 42.519 42.059 -0.025 0.000 1.124 176 L HN 0.402 nan 8.230 nan 0.000 0.454 177 N N 0.946 119.665 118.700 0.032 0.000 2.405 177 N HA 0.020 4.759 4.740 -0.000 0.000 0.269 177 N C 0.703 176.264 175.510 0.085 0.000 1.249 177 N CA -0.518 52.576 53.050 0.074 0.000 0.974 177 N CB 0.284 38.824 38.487 0.088 0.000 1.204 177 N HN 0.523 nan 8.380 nan 0.000 0.565 178 Y N -0.462 119.857 120.300 0.032 0.000 2.014 178 Y HA -0.295 4.255 4.550 -0.000 0.000 0.272 178 Y C 2.368 178.289 175.900 0.035 0.000 1.164 178 Y CA 2.505 60.624 58.100 0.032 0.000 1.114 178 Y CB -0.225 38.254 38.460 0.030 0.000 0.961 178 Y HN 0.731 nan 8.280 nan 0.000 0.489 179 E N 0.718 121.041 120.200 0.204 0.000 2.114 179 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 179 E C 1.868 178.479 176.600 0.018 0.000 1.008 179 E CA 2.185 58.659 56.400 0.123 0.000 0.810 179 E CB -0.201 29.611 29.700 0.186 0.000 0.739 179 E HN 0.766 nan 8.360 nan 0.000 0.456 180 E N 0.040 120.252 120.200 0.019 0.000 2.072 180 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 180 E C 1.939 178.501 176.600 -0.064 0.000 0.982 180 E CA 1.103 57.497 56.400 -0.010 0.000 0.803 180 E CB -0.163 29.532 29.700 -0.008 0.000 0.755 180 E HN 0.277 nan 8.360 nan 0.000 0.453 181 D N 0.277 120.614 120.400 -0.105 0.000 2.123 181 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 181 D C 2.041 178.236 176.300 -0.174 0.000 0.992 181 D CA 1.459 55.378 54.000 -0.135 0.000 0.833 181 D CB -0.071 40.634 40.800 -0.159 0.000 0.954 181 D HN -0.046 nan 8.370 nan 0.000 0.455 182 S N -0.861 114.674 115.700 -0.274 0.000 2.359 182 S HA -0.192 4.277 4.470 -0.000 0.000 0.223 182 S C 1.749 176.283 174.600 -0.111 0.000 1.039 182 S CA 1.942 59.991 58.200 -0.251 0.000 1.042 182 S CB -0.521 62.485 63.200 -0.322 0.000 0.915 182 S HN 0.442 nan 8.310 nan 0.000 0.439 183 S N 0.340 115.999 115.700 -0.068 0.000 2.614 183 S HA 0.637 5.106 4.470 -0.000 0.000 0.230 183 S C 0.252 174.836 174.600 -0.026 0.000 0.952 183 S CA -0.002 58.181 58.200 -0.027 0.000 0.949 183 S CB 0.084 63.289 63.200 0.007 0.000 0.786 183 S HN 0.596 nan 8.310 nan 0.000 0.478 184 A N 1.428 124.222 122.820 -0.044 0.000 2.354 184 A HA 0.451 4.770 4.320 -0.000 0.000 0.269 184 A C 0.959 178.523 177.584 -0.034 0.000 1.109 184 A CA -0.590 51.422 52.037 -0.041 0.000 0.800 184 A CB 0.358 19.323 19.000 -0.058 0.000 1.045 184 A HN 0.525 nan 8.150 nan 0.000 0.489 185 E N 0.916 121.101 120.200 -0.025 0.000 2.158 185 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 185 E C -0.387 176.203 176.600 -0.017 0.000 0.982 185 E CA 0.799 57.194 56.400 -0.008 0.000 0.823 185 E CB 0.067 29.772 29.700 0.009 0.000 0.766 185 E HN 0.399 nan 8.360 nan 0.000 0.468 186 V N 1.910 121.789 119.914 -0.059 0.000 2.531 186 V HA 0.238 4.357 4.120 -0.000 0.000 0.301 186 V C -0.704 175.294 176.094 -0.161 0.000 1.034 186 V CA -0.880 61.339 62.300 -0.135 0.000 0.865 186 V CB 1.964 33.640 31.823 -0.245 0.000 0.995 186 V HN 0.019 nan 8.190 nan 0.000 0.424 187 D N 4.375 124.683 120.400 -0.152 0.000 2.248 187 D HA 0.708 5.348 4.640 -0.000 0.000 0.246 187 D C -0.873 175.339 176.300 -0.147 0.000 1.027 187 D CA -0.353 53.573 54.000 -0.123 0.000 0.853 187 D CB 2.200 42.953 40.800 -0.078 0.000 1.243 187 D HN 0.561 nan 8.370 nan 0.000 0.462 188 M N 2.738 122.266 119.600 -0.120 0.000 2.294 188 M HA 0.284 4.764 4.480 -0.000 0.000 0.280 188 M C -2.134 174.133 176.300 -0.055 0.000 1.085 188 M CA -0.630 54.608 55.300 -0.105 0.000 0.969 188 M CB 1.724 34.228 32.600 -0.161 0.000 1.770 188 M HN 0.066 nan 8.290 nan 0.000 0.485 189 N N 3.286 121.967 118.700 -0.032 0.000 2.400 189 N HA 0.682 5.421 4.740 -0.000 0.000 0.288 189 N C -1.551 173.967 175.510 0.013 0.000 1.024 189 N CA -0.332 52.713 53.050 -0.010 0.000 0.894 189 N CB 2.463 40.944 38.487 -0.010 0.000 1.173 189 N HN 0.451 nan 8.380 nan 0.000 0.487 190 V N 2.868 122.801 119.914 0.032 0.000 2.656 190 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 190 V C -0.113 176.019 176.094 0.063 0.000 1.051 190 V CA -0.713 61.635 62.300 0.080 0.000 0.893 190 V CB 2.048 33.943 31.823 0.119 0.000 0.999 190 V HN 0.483 nan 8.190 nan 0.000 0.426 191 I N 5.119 125.740 120.570 0.085 0.000 2.436 191 I HA 0.607 4.777 4.170 -0.000 0.000 0.289 191 I C -0.470 175.659 176.117 0.019 0.000 1.010 191 I CA -0.291 61.028 61.300 0.032 0.000 1.098 191 I CB 1.848 39.860 38.000 0.020 0.000 1.266 191 I HN 0.461 nan 8.210 nan 0.000 0.434 192 M N 3.993 123.554 119.600 -0.066 0.000 2.631 192 M HA 0.445 4.925 4.480 -0.000 0.000 0.288 192 M C -0.124 176.088 176.300 -0.146 0.000 1.260 192 M CA -0.715 54.492 55.300 -0.155 0.000 0.842 192 M CB 2.889 35.330 32.600 -0.266 0.000 1.743 192 M HN 0.622 nan 8.290 nan 0.000 0.461 193 T N -1.957 112.505 114.554 -0.152 0.000 2.881 193 T HA 0.452 4.801 4.350 -0.000 0.000 0.278 193 T C 1.122 175.762 174.700 -0.100 0.000 0.982 193 T CA -0.229 61.798 62.100 -0.121 0.000 0.989 193 T CB 1.253 70.068 68.868 -0.087 0.000 1.058 193 T HN 0.818 nan 8.240 nan 0.000 0.529 194 G N 0.311 109.089 108.800 -0.037 0.000 2.448 194 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 194 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 194 G C 1.590 176.475 174.900 -0.026 0.000 1.127 194 G CA 0.839 45.937 45.100 -0.004 0.000 0.766 194 G HN 0.999 nan 8.290 nan 0.000 0.552 195 S N -0.468 115.216 115.700 -0.027 0.000 2.603 195 S HA 0.359 4.829 4.470 -0.000 0.000 0.220 195 S C 1.708 176.264 174.600 -0.074 0.000 0.967 195 S CA 0.903 59.082 58.200 -0.034 0.000 0.920 195 S CB -0.203 62.985 63.200 -0.020 0.000 0.773 195 S HN 1.536 nan 8.310 nan 0.000 0.529 196 G N 1.021 109.750 108.800 -0.118 0.000 2.137 196 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.237 196 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.237 196 G C -0.019 174.714 174.900 -0.278 0.000 1.002 196 G CA -0.101 44.886 45.100 -0.188 0.000 0.702 196 G HN 0.623 nan 8.290 nan 0.000 0.515 197 R N -1.260 119.095 120.500 -0.241 0.000 2.674 197 R HA 0.708 5.048 4.340 -0.000 0.000 0.266 197 R C -0.201 175.905 176.300 -0.324 0.000 1.016 197 R CA -0.819 55.143 56.100 -0.230 0.000 1.062 197 R CB 0.801 31.059 30.300 -0.070 0.000 1.142 197 R HN 0.079 nan 8.270 nan 0.000 0.517 198 F N 0.035 119.978 119.950 -0.011 0.000 2.384 198 F HA 0.150 4.677 4.527 -0.000 0.000 0.338 198 F C 1.199 176.990 175.800 -0.016 0.000 1.103 198 F CA -0.349 57.643 58.000 -0.013 0.000 1.157 198 F CB 1.154 40.150 39.000 -0.007 0.000 1.167 198 F HN 0.179 nan 8.300 nan 0.000 0.529 199 V N -0.152 119.855 119.914 0.156 0.000 3.151 199 V HA 0.179 4.298 4.120 -0.000 0.000 0.241 199 V C 0.061 176.206 176.094 0.085 0.000 1.173 199 V CA 0.608 62.955 62.300 0.078 0.000 1.154 199 V CB 0.354 32.190 31.823 0.021 0.000 0.898 199 V HN 0.672 nan 8.190 nan 0.000 0.473 200 E N -0.022 120.247 120.200 0.114 0.000 2.378 200 E HA 0.491 4.841 4.350 -0.000 0.000 0.283 200 E C -2.217 174.436 176.600 0.088 0.000 0.979 200 E CA -0.429 56.015 56.400 0.073 0.000 0.795 200 E CB 2.940 32.661 29.700 0.034 0.000 1.221 200 E HN 0.100 nan 8.360 nan 0.000 0.428 201 L N 2.538 123.779 121.223 0.030 0.000 2.493 201 L HA 0.462 4.802 4.340 -0.000 0.000 0.265 201 L C -1.733 175.130 176.870 -0.011 0.000 0.954 201 L CA -0.092 54.749 54.840 0.002 0.000 0.844 201 L CB 1.884 43.883 42.059 -0.100 0.000 1.302 201 L HN 0.547 nan 8.230 nan 0.000 0.405 202 Q N 3.380 123.176 119.800 -0.006 0.000 2.296 202 Q HA 0.673 5.012 4.340 -0.000 0.000 0.254 202 Q C -1.554 174.438 176.000 -0.014 0.000 0.936 202 Q CA -0.495 55.306 55.803 -0.003 0.000 0.834 202 Q CB 1.940 30.676 28.738 -0.004 0.000 1.340 202 Q HN 0.972 nan 8.270 nan 0.000 0.428 203 G N 1.781 110.587 108.800 0.011 0.000 2.590 203 G HA2 0.649 4.609 3.960 -0.000 0.000 0.310 203 G HA3 0.649 4.609 3.960 -0.000 0.000 0.310 203 G C -0.970 173.964 174.900 0.056 0.000 1.347 203 G CA -0.297 44.777 45.100 -0.043 0.000 0.963 203 G HN 0.393 nan 8.290 nan 0.000 0.494 204 T N 0.788 115.340 114.554 -0.003 0.000 2.848 204 T HA 0.636 4.986 4.350 -0.000 0.000 0.285 204 T C 0.342 175.091 174.700 0.082 0.000 0.995 204 T CA -0.395 61.752 62.100 0.079 0.000 0.970 204 T CB 1.938 70.827 68.868 0.034 0.000 0.976 204 T HN 0.748 nan 8.240 nan 0.000 0.441 205 G N 1.916 110.839 108.800 0.206 0.000 2.319 205 G HA2 0.380 4.339 3.960 -0.000 0.000 0.308 205 G HA3 0.380 4.339 3.960 -0.000 0.000 0.308 205 G C 0.638 175.593 174.900 0.091 0.000 1.117 205 G CA -0.346 44.866 45.100 0.185 0.000 0.903 205 G HN 0.576 nan 8.290 nan 0.000 0.436 206 E N 1.784 122.014 120.200 0.051 0.000 1.957 206 E HA -0.086 4.263 4.350 -0.000 0.000 0.214 206 E C 1.040 177.660 176.600 0.032 0.000 0.922 206 E CA 0.966 57.384 56.400 0.030 0.000 0.977 206 E CB 0.134 29.842 29.700 0.014 0.000 0.841 206 E HN 0.670 nan 8.360 nan 0.000 0.583 207 E N -0.418 119.799 120.200 0.027 0.000 2.609 207 E HA 0.407 4.756 4.350 -0.000 0.000 0.208 207 E C -0.599 176.018 176.600 0.029 0.000 1.013 207 E CA -0.366 56.048 56.400 0.023 0.000 1.093 207 E CB 1.049 30.759 29.700 0.016 0.000 1.129 207 E HN 0.162 nan 8.360 nan 0.000 0.450 208 A N 0.699 123.547 122.820 0.046 0.000 2.486 208 A HA 0.790 5.110 4.320 -0.000 0.000 0.289 208 A C -0.202 177.439 177.584 0.095 0.000 1.176 208 A CA -0.614 51.458 52.037 0.059 0.000 0.757 208 A CB 1.612 20.648 19.000 0.060 0.000 1.337 208 A HN 0.100 nan 8.150 nan 0.000 0.423 209 T N -1.762 112.855 114.554 0.105 0.000 2.883 209 T HA 0.761 5.110 4.350 -0.000 0.000 0.301 209 T C -0.872 173.944 174.700 0.193 0.000 1.158 209 T CA -0.518 61.649 62.100 0.112 0.000 1.007 209 T CB 1.211 70.068 68.868 -0.018 0.000 1.186 209 T HN 1.457 nan 8.240 nan 0.000 0.499 210 F N -0.076 119.868 119.950 -0.011 0.000 2.551 210 F HA 0.829 5.356 4.527 -0.000 0.000 0.316 210 F C 0.277 176.070 175.800 -0.012 0.000 1.089 210 F CA -1.293 56.701 58.000 -0.011 0.000 0.915 210 F CB 1.116 40.110 39.000 -0.010 0.000 1.186 210 F HN 0.854 nan 8.300 nan 0.000 0.456 211 S N 2.229 117.980 115.700 0.086 0.000 2.661 211 S HA 0.388 4.857 4.470 -0.000 0.000 0.265 211 S C 1.168 175.790 174.600 0.037 0.000 1.225 211 S CA -0.712 57.489 58.200 0.002 0.000 0.986 211 S CB 0.992 64.205 63.200 0.022 0.000 1.008 211 S HN 0.762 nan 8.310 nan 0.000 0.565 212 R N 0.584 121.085 120.500 0.001 0.000 2.081 212 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 212 R C 2.059 178.391 176.300 0.053 0.000 1.131 212 R CA 1.730 57.841 56.100 0.019 0.000 0.960 212 R CB -1.129 29.169 30.300 -0.003 0.000 0.856 212 R HN 0.760 nan 8.270 nan 0.000 0.436 213 E N 0.534 120.762 120.200 0.046 0.000 2.077 213 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 213 E C 1.645 178.286 176.600 0.069 0.000 0.989 213 E CA 1.342 57.771 56.400 0.047 0.000 0.800 213 E CB -0.245 29.475 29.700 0.034 0.000 0.746 213 E HN 0.280 nan 8.360 nan 0.000 0.452 214 D N 0.006 120.466 120.400 0.100 0.000 2.117 214 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 214 D C 1.973 178.351 176.300 0.130 0.000 0.987 214 D CA 0.647 54.718 54.000 0.119 0.000 0.829 214 D CB -0.318 40.597 40.800 0.191 0.000 0.961 214 D HN 0.090 nan 8.370 nan 0.000 0.460 215 L N 1.409 122.757 121.223 0.209 0.000 2.042 215 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 215 L C 1.496 178.423 176.870 0.094 0.000 1.076 215 L CA 1.731 56.683 54.840 0.186 0.000 0.749 215 L CB -0.701 41.495 42.059 0.227 0.000 0.893 215 L HN -0.004 nan 8.230 nan 0.000 0.432 216 N N -0.992 117.756 118.700 0.080 0.000 2.142 216 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 216 N C 1.763 177.309 175.510 0.060 0.000 1.023 216 N CA 0.870 53.959 53.050 0.065 0.000 0.852 216 N CB -0.423 38.095 38.487 0.053 0.000 0.998 216 N HN 0.525 nan 8.380 nan 0.000 0.424 217 G N 1.330 110.163 108.800 0.054 0.000 2.408 217 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 217 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 217 G C 1.500 176.425 174.900 0.042 0.000 1.150 217 G CA 0.378 45.507 45.100 0.048 0.000 0.776 217 G HN 0.122 nan 8.290 nan 0.000 0.542 218 L N -0.105 121.135 121.223 0.028 0.000 2.056 218 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 218 L C 2.840 179.727 176.870 0.029 0.000 1.078 218 L CA 0.567 55.409 54.840 0.003 0.000 0.749 218 L CB -0.309 41.717 42.059 -0.055 0.000 0.901 218 L HN 0.176 nan 8.230 nan 0.000 0.433 219 L N -0.825 120.434 121.223 0.061 0.000 2.141 219 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 219 L C 2.615 179.540 176.870 0.093 0.000 1.094 219 L CA 1.047 55.956 54.840 0.116 0.000 0.763 219 L CB -1.033 41.130 42.059 0.174 0.000 0.908 219 L HN 0.306 nan 8.230 nan 0.000 0.437 220 G N 0.107 108.946 108.800 0.065 0.000 2.404 220 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 220 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 220 G C 1.530 176.442 174.900 0.020 0.000 1.174 220 G CA 0.300 45.425 45.100 0.042 0.000 0.780 220 G HN 0.089 nan 8.290 nan 0.000 0.537 221 L N 1.442 122.675 121.223 0.018 0.000 1.989 221 L HA 0.037 4.377 4.340 -0.000 0.000 0.211 221 L C 3.307 180.168 176.870 -0.015 0.000 1.071 221 L CA 1.978 56.812 54.840 -0.009 0.000 0.749 221 L CB -0.913 41.142 42.059 -0.005 0.000 0.890 221 L HN 0.280 nan 8.230 nan 0.000 0.431 222 A N -1.034 121.788 122.820 0.003 0.000 1.892 222 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 222 A C 2.330 179.909 177.584 -0.008 0.000 1.188 222 A CA 2.118 54.158 52.037 0.006 0.000 0.631 222 A CB -0.754 18.270 19.000 0.040 0.000 0.822 222 A HN 0.559 nan 8.150 nan 0.000 0.447 223 E N -0.230 119.965 120.200 -0.008 0.000 2.110 223 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 223 E C 2.068 178.640 176.600 -0.046 0.000 0.988 223 E CA 1.509 57.883 56.400 -0.044 0.000 0.804 223 E CB -0.148 29.524 29.700 -0.047 0.000 0.745 223 E HN 0.654 nan 8.360 nan 0.000 0.458 224 K N -0.237 120.141 120.400 -0.037 0.000 2.032 224 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 224 K C 2.118 178.689 176.600 -0.048 0.000 1.048 224 K CA 1.684 57.944 56.287 -0.044 0.000 0.927 224 K CB -0.457 32.014 32.500 -0.048 0.000 0.712 224 K HN 0.214 nan 8.250 nan 0.000 0.441 225 G N 1.195 109.968 108.800 -0.044 0.000 2.408 225 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 225 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 225 G C 1.517 176.399 174.900 -0.030 0.000 1.150 225 G CA 0.805 45.882 45.100 -0.038 0.000 0.776 225 G HN 0.294 nan 8.290 nan 0.000 0.542 226 I N 0.100 120.649 120.570 -0.035 0.000 2.315 226 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 226 I C 2.927 179.012 176.117 -0.054 0.000 1.117 226 I CA 0.869 62.145 61.300 -0.040 0.000 1.404 226 I CB -0.236 37.729 38.000 -0.058 0.000 1.071 226 I HN 0.234 nan 8.210 nan 0.000 0.419 227 Q N 0.616 120.379 119.800 -0.063 0.000 2.119 227 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 227 Q C 2.013 177.972 176.000 -0.068 0.000 0.972 227 Q CA 1.311 57.070 55.803 -0.073 0.000 0.847 227 Q CB -0.020 28.677 28.738 -0.069 0.000 0.903 227 Q HN 0.570 nan 8.270 nan 0.000 0.433 228 E N 0.501 120.669 120.200 -0.054 0.000 2.106 228 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 228 E C 2.081 178.661 176.600 -0.034 0.000 0.984 228 E CA 0.692 57.061 56.400 -0.052 0.000 0.806 228 E CB -0.017 29.651 29.700 -0.052 0.000 0.750 228 E HN 0.320 nan 8.360 nan 0.000 0.458 229 L N 0.799 122.022 121.223 0.001 0.000 2.056 229 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 229 L C 2.504 179.434 176.870 0.100 0.000 1.078 229 L CA 0.916 55.811 54.840 0.092 0.000 0.749 229 L CB -0.321 41.812 42.059 0.124 0.000 0.901 229 L HN 0.151 nan 8.230 nan 0.000 0.433 230 I N -0.211 120.350 120.570 -0.015 0.000 2.286 230 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 230 I C 2.075 178.068 176.117 -0.206 0.000 1.115 230 I CA 1.064 62.293 61.300 -0.119 0.000 1.392 230 I CB -0.395 37.504 38.000 -0.167 0.000 1.065 230 I HN 0.300 nan 8.210 nan 0.000 0.418 231 D N 1.082 121.398 120.400 -0.140 0.000 2.104 231 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 231 D C 2.153 178.404 176.300 -0.083 0.000 0.994 231 D CA 1.252 55.169 54.000 -0.140 0.000 0.830 231 D CB -0.163 40.579 40.800 -0.096 0.000 0.959 231 D HN 0.256 nan 8.370 nan 0.000 0.452 232 K N 0.342 120.735 120.400 -0.011 0.000 2.097 232 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 232 K C 2.235 178.973 176.600 0.230 0.000 1.049 232 K CA 0.887 57.203 56.287 0.049 0.000 0.933 232 K CB 0.019 32.474 32.500 -0.076 0.000 0.717 232 K HN 0.244 nan 8.250 nan 0.000 0.442 233 Q N 0.529 120.501 119.800 0.287 0.000 2.020 233 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 233 Q C 2.005 178.101 176.000 0.160 0.000 0.982 233 Q CA 1.579 57.549 55.803 0.278 0.000 0.838 233 Q CB -0.100 28.799 28.738 0.267 0.000 0.899 233 Q HN 0.234 nan 8.270 nan 0.000 0.423 234 K N 0.859 121.179 120.400 -0.133 0.000 2.074 234 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 234 K C 2.106 178.722 176.600 0.026 0.000 1.048 234 K CA 1.750 57.947 56.287 -0.149 0.000 0.926 234 K CB -0.169 32.098 32.500 -0.388 0.000 0.713 234 K HN 0.375 nan 8.250 nan 0.000 0.444 235 E N 0.822 121.031 120.200 0.015 0.000 2.208 235 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 235 E C 1.743 178.390 176.600 0.077 0.000 0.988 235 E CA 0.851 57.272 56.400 0.036 0.000 0.828 235 E CB 0.080 29.785 29.700 0.007 0.000 0.763 235 E HN 0.005 nan 8.360 nan 0.000 0.478 236 V N 1.431 121.424 119.914 0.132 0.000 2.488 236 V HA -0.027 4.093 4.120 -0.000 0.000 0.246 236 V C 1.745 177.914 176.094 0.125 0.000 1.046 236 V CA 0.709 63.099 62.300 0.150 0.000 1.053 236 V CB -0.300 31.675 31.823 0.254 0.000 0.679 236 V HN 0.226 nan 8.190 nan 0.000 0.458 237 L N 0.000 121.312 121.223 0.149 0.000 2.949 237 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 237 L CA 0.000 54.922 54.840 0.136 0.000 0.813 237 L CB 0.000 42.190 42.059 0.219 0.000 0.961 237 L HN 0.000 nan 8.230 nan 0.000 0.502