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 3lyc_1_K DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXGDG NITTENIPVS EYDCLELEGG DATA SEQUENCE GXVVNYTQSD APEGLEIKTD RNIFEKYEFN VENHKLKIRP KKEFRKHTNF DATA SEQUENCE RPTEFXVTAN SRNLKKLAAA GSTHVNINSP LQAEEFEAGL AGSGIIQFHD DATA SEQUENCE TASFTNLKIE IAGSGDFVGH KVYCEELNGD XAGSNTIVLG GTVGIAEFSI DATA SEQUENCE AGSGTVRAFD CTXDELECKI AGSGDIEAFV VNKIKAEIAG SGSVKYKGDP DATA SEQUENCE QDIQKKVXGS GKIEKVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.927 174.900 0.045 0.000 0.946 0 G CA 0.000 45.129 45.100 0.048 0.000 0.502 28 D N 0.675 121.087 120.400 0.019 0.000 2.363 28 D HA 0.225 4.865 4.640 -0.000 0.000 0.220 28 D C 1.857 178.160 176.300 0.004 0.000 0.994 28 D CA 0.989 54.996 54.000 0.012 0.000 0.890 28 D CB 0.024 40.831 40.800 0.012 0.000 0.906 28 D HN 1.744 nan 8.370 nan 0.000 0.530 29 G N 0.638 109.438 108.800 -0.000 0.000 2.205 29 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.261 29 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.261 29 G C 0.345 175.233 174.900 -0.020 0.000 0.980 29 G CA 0.151 45.247 45.100 -0.008 0.000 0.632 29 G HN 0.565 nan 8.290 nan 0.000 0.533 30 N N 1.543 120.230 118.700 -0.023 0.000 2.671 30 N HA 0.261 5.001 4.740 -0.000 0.000 0.274 30 N C 0.654 176.128 175.510 -0.059 0.000 1.188 30 N CA -0.408 52.621 53.050 -0.036 0.000 1.065 30 N CB -0.358 38.112 38.487 -0.029 0.000 1.415 30 N HN 0.276 nan 8.380 nan 0.000 0.511 31 I N 1.944 122.475 120.570 -0.066 0.000 2.598 31 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 31 I C 0.792 176.835 176.117 -0.123 0.000 1.140 31 I CA 0.324 61.568 61.300 -0.093 0.000 1.420 31 I CB -0.101 37.852 38.000 -0.078 0.000 1.387 31 I HN 0.251 nan 8.210 nan 0.000 0.553 32 T N 5.217 119.664 114.554 -0.179 0.000 2.893 32 T HA 0.443 4.793 4.350 -0.000 0.000 0.291 32 T C -0.028 174.503 174.700 -0.281 0.000 1.028 32 T CA -0.417 61.545 62.100 -0.231 0.000 0.995 32 T CB 1.763 70.451 68.868 -0.299 0.000 1.051 32 T HN 0.530 nan 8.240 nan 0.000 0.470 33 T N 3.715 118.117 114.554 -0.252 0.000 2.788 33 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 33 T C -0.597 173.932 174.700 -0.285 0.000 1.009 33 T CA -0.772 61.185 62.100 -0.239 0.000 0.949 33 T CB 0.717 69.493 68.868 -0.154 0.000 0.946 33 T HN 0.367 nan 8.240 nan 0.000 0.453 34 E N 3.102 123.086 120.200 -0.360 0.000 2.187 34 E HA 0.301 4.651 4.350 -0.000 0.000 0.268 34 E C -0.587 175.893 176.600 -0.200 0.000 0.896 34 E CA -0.898 55.289 56.400 -0.355 0.000 0.766 34 E CB 1.389 30.677 29.700 -0.686 0.000 1.142 34 E HN 0.402 nan 8.360 nan 0.000 0.408 35 N N 3.067 121.689 118.700 -0.131 0.000 2.420 35 N HA 0.220 4.960 4.740 -0.000 0.000 0.249 35 N C -0.250 175.225 175.510 -0.060 0.000 1.033 35 N CA -0.312 52.691 53.050 -0.080 0.000 0.944 35 N CB 0.793 39.247 38.487 -0.054 0.000 1.113 35 N HN 0.330 nan 8.380 nan 0.000 0.502 36 I N 3.519 124.047 120.570 -0.070 0.000 2.342 36 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 36 I C -1.990 174.126 176.117 -0.001 0.000 1.010 36 I CA -2.643 58.623 61.300 -0.057 0.000 1.308 36 I CB 0.587 38.497 38.000 -0.149 0.000 1.400 36 I HN 0.091 nan 8.210 nan 0.000 0.488 37 P HA 0.210 nan 4.420 nan 0.000 0.276 37 P C -0.698 176.634 177.300 0.054 0.000 1.243 37 P CA -0.040 63.082 63.100 0.037 0.000 0.768 37 P CB 0.728 32.450 31.700 0.036 0.000 0.856 38 V N 0.688 120.644 119.914 0.071 0.000 2.841 38 V HA 0.794 4.914 4.120 -0.000 0.000 0.310 38 V C -0.001 176.160 176.094 0.112 0.000 1.090 38 V CA -0.907 61.450 62.300 0.095 0.000 0.930 38 V CB 1.800 33.697 31.823 0.123 0.000 1.014 38 V HN 0.533 nan 8.190 nan 0.000 0.425 39 S N 1.382 117.144 115.700 0.103 0.000 2.738 39 S HA 0.557 5.027 4.470 -0.000 0.000 0.284 39 S C 0.023 174.671 174.600 0.079 0.000 1.146 39 S CA -0.567 57.672 58.200 0.066 0.000 0.997 39 S CB 1.082 64.298 63.200 0.028 0.000 1.081 39 S HN 1.063 nan 8.310 nan 0.000 0.553 40 E N 0.531 120.692 120.200 -0.064 0.000 2.529 40 E HA 0.142 4.492 4.350 -0.000 0.000 0.259 40 E C -1.191 175.254 176.600 -0.258 0.000 0.966 40 E CA 0.171 56.453 56.400 -0.197 0.000 0.937 40 E CB 0.027 29.546 29.700 -0.302 0.000 0.923 40 E HN 0.621 nan 8.360 nan 0.000 0.468 41 Y N 1.477 121.677 120.300 -0.167 0.000 2.552 41 Y HA 0.367 4.917 4.550 -0.000 0.000 0.337 41 Y C -0.896 175.041 175.900 0.062 0.000 1.094 41 Y CA -1.076 56.989 58.100 -0.059 0.000 1.028 41 Y CB 1.199 39.663 38.460 0.005 0.000 1.321 41 Y HN 0.364 nan 8.280 nan 0.000 0.456 42 D N -0.189 120.329 120.400 0.197 0.000 2.527 42 D HA 0.249 4.889 4.640 -0.000 0.000 0.224 42 D C -0.697 175.686 176.300 0.138 0.000 1.217 42 D CA 0.015 54.085 54.000 0.116 0.000 0.819 42 D CB -0.129 40.741 40.800 0.115 0.000 1.061 42 D HN 0.476 nan 8.370 nan 0.000 0.515 43 C N 0.882 120.315 119.300 0.221 0.000 2.498 43 C HA 0.725 5.185 4.460 -0.000 0.000 0.316 43 C C -1.015 174.062 174.990 0.145 0.000 1.209 43 C CA -0.924 58.159 59.018 0.108 0.000 1.518 43 C CB 1.110 28.884 27.740 0.056 0.000 2.147 43 C HN 0.382 nan 8.230 nan 0.000 0.483 44 L N 3.592 124.850 121.223 0.058 0.000 2.406 44 L HA 0.550 4.890 4.340 -0.000 0.000 0.270 44 L C -0.594 176.278 176.870 0.003 0.000 0.982 44 L CA 0.144 55.003 54.840 0.031 0.000 0.843 44 L CB 0.865 42.962 42.059 0.063 0.000 1.225 44 L HN 0.735 nan 8.230 nan 0.000 0.412 45 E N 5.364 125.560 120.200 -0.008 0.000 2.158 45 E HA 0.639 4.989 4.350 -0.000 0.000 0.271 45 E C -1.359 175.241 176.600 0.001 0.000 0.911 45 E CA -0.664 55.731 56.400 -0.009 0.000 0.767 45 E CB 2.083 31.771 29.700 -0.021 0.000 1.120 45 E HN 0.411 nan 8.360 nan 0.000 0.405 46 L N 1.899 123.126 121.223 0.006 0.000 2.341 46 L HA 0.530 4.870 4.340 -0.000 0.000 0.267 46 L C -0.425 176.441 176.870 -0.007 0.000 1.009 46 L CA -0.619 54.227 54.840 0.011 0.000 0.819 46 L CB 1.878 43.947 42.059 0.017 0.000 1.323 46 L HN 0.519 nan 8.230 nan 0.000 0.425 47 E N 0.592 120.793 120.200 0.000 0.000 2.334 47 E HA 0.647 4.997 4.350 -0.000 0.000 0.280 47 E C -0.947 175.662 176.600 0.014 0.000 0.899 47 E CA -0.288 56.103 56.400 -0.015 0.000 0.813 47 E CB 1.522 31.196 29.700 -0.043 0.000 1.318 47 E HN 0.804 nan 8.360 nan 0.000 0.399 48 G N 1.791 110.569 108.800 -0.037 0.000 2.317 48 G HA2 0.506 4.466 3.960 -0.000 0.000 0.293 48 G HA3 0.506 4.466 3.960 -0.000 0.000 0.293 48 G C -1.013 173.845 174.900 -0.070 0.000 1.287 48 G CA -0.256 44.819 45.100 -0.042 0.000 0.850 48 G HN 0.576 nan 8.290 nan 0.000 0.515 49 G N -1.463 107.302 108.800 -0.058 0.000 2.481 49 G HA2 0.857 4.817 3.960 -0.000 0.000 0.315 49 G HA3 0.857 4.817 3.960 -0.000 0.000 0.315 49 G C 0.617 175.513 174.900 -0.007 0.000 1.231 49 G CA 0.763 45.853 45.100 -0.016 0.000 0.968 49 G HN 2.262 nan 8.290 nan 0.000 0.482 53 V N 4.248 124.274 119.914 0.187 0.000 2.448 53 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 53 V C -0.447 175.782 176.094 0.225 0.000 1.025 53 V CA -0.659 61.763 62.300 0.203 0.000 0.859 53 V CB 2.193 34.136 31.823 0.200 0.000 0.988 53 V HN 0.864 nan 8.190 nan 0.000 0.431 54 N N 3.848 122.673 118.700 0.207 0.000 2.564 54 N HA 0.341 5.081 4.740 -0.000 0.000 0.248 54 N C -1.323 174.324 175.510 0.228 0.000 0.986 54 N CA -0.278 52.888 53.050 0.194 0.000 0.921 54 N CB 1.940 40.494 38.487 0.111 0.000 1.136 54 N HN 0.783 nan 8.380 nan 0.000 0.509 55 Y N 1.628 122.023 120.300 0.159 0.000 2.409 55 Y HA 0.553 5.103 4.550 0.000 0.000 0.339 55 Y C -0.180 175.798 175.900 0.129 0.000 1.033 55 Y CA -0.473 57.723 58.100 0.160 0.000 1.094 55 Y CB 1.319 39.900 38.460 0.201 0.000 1.210 55 Y HN 0.400 nan 8.280 nan 0.000 0.456 56 T N 2.986 116.990 114.554 -0.915 0.000 2.909 56 T HA 0.338 4.688 4.350 -0.000 0.000 0.299 56 T C -1.309 172.829 174.700 -0.936 0.000 1.073 56 T CA -1.071 60.642 62.100 -0.645 0.000 0.999 56 T CB 1.824 70.525 68.868 -0.278 0.000 1.098 56 T HN 0.761 nan 8.240 nan 0.000 0.477 57 Q N 1.547 121.119 119.800 -0.379 0.000 2.307 57 Q HA 0.636 4.976 4.340 -0.000 0.000 0.262 57 Q C -0.818 175.121 176.000 -0.102 0.000 0.961 57 Q CA -0.529 55.188 55.803 -0.142 0.000 0.882 57 Q CB 1.020 29.809 28.738 0.084 0.000 1.264 57 Q HN 1.016 nan 8.270 nan 0.000 0.446 58 S N 1.433 117.083 115.700 -0.083 0.000 2.643 58 S HA 0.239 4.709 4.470 -0.000 0.000 0.270 58 S C -0.281 174.295 174.600 -0.039 0.000 1.166 58 S CA -0.432 57.732 58.200 -0.059 0.000 0.815 58 S CB 0.794 63.952 63.200 -0.070 0.000 1.139 58 S HN 0.752 nan 8.310 nan 0.000 0.472 59 D N 0.629 121.011 120.400 -0.030 0.000 2.363 59 D HA 0.292 4.932 4.640 -0.000 0.000 0.220 59 D C 0.934 177.222 176.300 -0.021 0.000 0.994 59 D CA 0.459 54.447 54.000 -0.021 0.000 0.890 59 D CB -0.558 40.233 40.800 -0.016 0.000 0.906 59 D HN 0.810 nan 8.370 nan 0.000 0.530 60 A N 0.910 123.714 122.820 -0.026 0.000 2.346 60 A HA 0.450 4.770 4.320 -0.000 0.000 0.252 60 A C -2.202 175.371 177.584 -0.018 0.000 1.089 60 A CA -1.062 50.963 52.037 -0.021 0.000 0.797 60 A CB -0.255 18.731 19.000 -0.024 0.000 1.047 60 A HN 0.035 nan 8.150 nan 0.000 0.494 61 P HA 0.231 nan 4.420 nan 0.000 0.269 61 P C -0.505 176.803 177.300 0.012 0.000 1.209 61 P CA -0.063 63.037 63.100 0.001 0.000 0.776 61 P CB 0.299 32.004 31.700 0.009 0.000 0.876 62 E N 0.471 120.685 120.200 0.022 0.000 2.481 62 E HA 0.370 4.720 4.350 -0.000 0.000 0.263 62 E C 0.730 177.408 176.600 0.130 0.000 0.992 62 E CA 1.093 57.542 56.400 0.081 0.000 0.938 62 E CB -0.086 29.697 29.700 0.137 0.000 0.933 62 E HN 0.570 nan 8.360 nan 0.000 0.453 63 G N 1.116 110.021 108.800 0.175 0.000 2.659 63 G HA2 0.615 4.575 3.960 -0.000 0.000 0.296 63 G HA3 0.615 4.575 3.960 -0.000 0.000 0.296 63 G C -1.870 173.128 174.900 0.165 0.000 1.369 63 G CA -0.617 44.561 45.100 0.131 0.000 0.937 63 G HN 0.339 nan 8.290 nan 0.000 0.485 64 L N 0.117 121.399 121.223 0.098 0.000 2.543 64 L HA 0.733 5.073 4.340 -0.000 0.000 0.265 64 L C -0.936 175.943 176.870 0.016 0.000 0.945 64 L CA -0.600 54.288 54.840 0.079 0.000 0.869 64 L CB 2.265 44.361 42.059 0.062 0.000 1.294 64 L HN 0.667 nan 8.230 nan 0.000 0.405 65 E N 4.837 125.047 120.200 0.016 0.000 2.272 65 E HA 0.589 4.939 4.350 -0.000 0.000 0.269 65 E C -1.645 174.937 176.600 -0.031 0.000 0.877 65 E CA -0.748 55.633 56.400 -0.031 0.000 0.755 65 E CB 1.668 31.353 29.700 -0.025 0.000 1.192 65 E HN 0.539 nan 8.360 nan 0.000 0.422 66 I N 3.952 124.463 120.570 -0.098 0.000 2.436 66 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 66 I C -0.419 175.588 176.117 -0.184 0.000 1.010 66 I CA -0.615 60.628 61.300 -0.094 0.000 1.098 66 I CB 1.484 39.440 38.000 -0.073 0.000 1.266 66 I HN 0.504 nan 8.210 nan 0.000 0.434 67 K N 4.757 125.055 120.400 -0.171 0.000 2.507 67 K HA 0.616 4.936 4.320 -0.000 0.000 0.253 67 K C -0.854 175.587 176.600 -0.265 0.000 0.969 67 K CA -0.029 56.140 56.287 -0.196 0.000 0.908 67 K CB 1.439 33.871 32.500 -0.113 0.000 1.127 67 K HN 0.799 nan 8.250 nan 0.000 0.437 68 T N 1.291 115.654 114.554 -0.319 0.000 2.693 68 T HA 0.159 4.509 4.350 -0.000 0.000 0.304 68 T C -1.651 172.922 174.700 -0.211 0.000 1.471 68 T CA -0.753 61.136 62.100 -0.353 0.000 0.993 68 T CB 0.955 69.323 68.868 -0.833 0.000 1.554 68 T HN 0.542 nan 8.240 nan 0.000 0.496 69 D N 1.972 122.289 120.400 -0.138 0.000 2.458 69 D HA 0.109 4.749 4.640 -0.000 0.000 0.243 69 D C 1.051 177.335 176.300 -0.026 0.000 1.146 69 D CA -0.057 53.907 54.000 -0.061 0.000 0.877 69 D CB 1.272 42.064 40.800 -0.013 0.000 1.176 69 D HN 0.376 nan 8.370 nan 0.000 0.461 70 R N 3.390 123.875 120.500 -0.025 0.000 2.096 70 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 70 R C 1.698 178.050 176.300 0.087 0.000 1.139 70 R CA 1.852 57.964 56.100 0.021 0.000 0.952 70 R CB -0.459 29.834 30.300 -0.011 0.000 0.854 70 R HN 0.564 nan 8.270 nan 0.000 0.436 71 N N 0.347 119.074 118.700 0.045 0.000 2.289 71 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 71 N C 1.763 177.288 175.510 0.025 0.000 1.016 71 N CA 1.933 55.002 53.050 0.032 0.000 0.872 71 N CB -0.455 38.045 38.487 0.022 0.000 0.973 71 N HN 0.438 nan 8.380 nan 0.000 0.433 72 I N -0.675 119.932 120.570 0.061 0.000 2.400 72 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 72 I C 2.031 178.244 176.117 0.160 0.000 1.109 72 I CA 0.507 61.871 61.300 0.107 0.000 1.425 72 I CB -0.288 37.787 38.000 0.125 0.000 1.094 72 I HN -0.068 nan 8.210 nan 0.000 0.425 73 F N 2.331 122.269 119.950 -0.020 0.000 2.161 73 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 73 F C 2.303 178.187 175.800 0.140 0.000 1.089 73 F CA 1.796 59.821 58.000 0.041 0.000 1.282 73 F CB -0.204 38.766 39.000 -0.050 0.000 1.010 73 F HN 0.050 nan 8.300 nan 0.000 0.485 74 E N -0.230 120.024 120.200 0.090 0.000 2.347 74 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 74 E C 1.534 178.030 176.600 -0.175 0.000 1.008 74 E CA 0.729 57.115 56.400 -0.024 0.000 0.852 74 E CB -0.082 29.642 29.700 0.040 0.000 0.783 74 E HN 0.488 nan 8.360 nan 0.000 0.505 75 K N -0.307 119.940 120.400 -0.255 0.000 2.374 75 K HA 0.090 4.410 4.320 -0.000 0.000 0.196 75 K C -0.320 176.127 176.600 -0.255 0.000 1.023 75 K CA 0.006 55.966 56.287 -0.545 0.000 1.103 75 K CB 0.459 32.473 32.500 -0.809 0.000 0.848 75 K HN 0.006 nan 8.250 nan 0.000 0.528 76 Y N 1.630 121.752 120.300 -0.296 0.000 2.496 76 Y HA 0.146 4.696 4.550 -0.000 0.000 0.331 76 Y C 0.100 175.656 175.900 -0.574 0.000 1.140 76 Y CA -1.112 56.734 58.100 -0.424 0.000 1.166 76 Y CB 1.359 39.534 38.460 -0.475 0.000 1.249 76 Y HN 0.019 nan 8.280 nan 0.000 0.479 77 E N 1.191 121.052 120.200 -0.566 0.000 2.256 77 E HA 0.526 4.876 4.350 -0.000 0.000 0.267 77 E C -1.836 174.343 176.600 -0.702 0.000 0.892 77 E CA -0.776 55.358 56.400 -0.443 0.000 0.775 77 E CB 1.656 31.247 29.700 -0.181 0.000 1.207 77 E HN 0.458 nan 8.360 nan 0.000 0.420 78 F N 1.112 121.067 119.950 0.008 0.000 2.623 78 F HA 0.345 4.872 4.527 0.000 0.000 0.361 78 F C -0.471 175.324 175.800 -0.009 0.000 1.469 78 F CA -0.931 57.078 58.000 0.015 0.000 1.126 78 F CB 0.343 39.358 39.000 0.025 0.000 1.221 78 F HN 0.247 nan 8.300 nan 0.000 0.536 79 N N 0.733 119.485 118.700 0.087 0.000 2.509 79 N HA 0.397 5.137 4.740 -0.000 0.000 0.287 79 N C -0.457 175.070 175.510 0.028 0.000 1.121 79 N CA -0.358 52.728 53.050 0.060 0.000 0.977 79 N CB 2.377 40.885 38.487 0.035 0.000 1.167 79 N HN -0.039 nan 8.380 nan 0.000 0.476 80 V N 1.166 121.099 119.914 0.033 0.000 2.383 80 V HA 0.230 4.350 4.120 -0.000 0.000 0.275 80 V C 0.310 176.435 176.094 0.053 0.000 1.036 80 V CA -0.470 61.849 62.300 0.031 0.000 0.889 80 V CB 0.825 32.674 31.823 0.044 0.000 0.985 80 V HN 0.614 nan 8.190 nan 0.000 0.459 81 E N 4.626 124.861 120.200 0.059 0.000 2.199 81 E HA 0.329 4.679 4.350 -0.000 0.000 0.265 81 E C -0.291 176.369 176.600 0.101 0.000 0.882 81 E CA -0.706 55.734 56.400 0.067 0.000 0.759 81 E CB 0.750 30.474 29.700 0.039 0.000 1.148 81 E HN 0.674 nan 8.360 nan 0.000 0.412 82 N N 4.405 123.181 118.700 0.128 0.000 2.699 82 N HA -0.248 4.492 4.740 -0.000 0.000 0.256 82 N C -0.621 175.048 175.510 0.264 0.000 0.993 82 N CA 1.662 54.806 53.050 0.158 0.000 0.759 82 N CB -1.482 37.047 38.487 0.070 0.000 0.906 82 N HN 0.848 nan 8.380 nan 0.000 0.541 83 H N -3.400 115.719 119.070 0.081 0.000 3.080 83 H HA -0.205 4.351 4.556 -0.000 0.000 0.254 83 H C -0.386 175.031 175.328 0.149 0.000 1.179 83 H CA 1.287 57.409 56.048 0.124 0.000 1.144 83 H CB -0.901 28.915 29.762 0.090 0.000 1.261 83 H HN 0.435 nan 8.280 nan 0.000 0.333 84 K N 1.204 121.716 120.400 0.187 0.000 2.339 84 K HA 0.340 4.660 4.320 -0.000 0.000 0.264 84 K C -0.349 176.276 176.600 0.042 0.000 0.986 84 K CA -0.790 55.565 56.287 0.114 0.000 0.866 84 K CB 2.013 34.553 32.500 0.066 0.000 1.103 84 K HN -0.052 nan 8.250 nan 0.000 0.441 85 L N 3.961 125.164 121.223 -0.034 0.000 2.283 85 L HA 0.196 4.536 4.340 -0.000 0.000 0.287 85 L C -0.902 175.917 176.870 -0.086 0.000 1.073 85 L CA 0.149 54.887 54.840 -0.169 0.000 0.822 85 L CB 0.068 41.769 42.059 -0.597 0.000 1.186 85 L HN 0.405 nan 8.230 nan 0.000 0.436 86 K N 7.182 127.556 120.400 -0.044 0.000 2.334 86 K HA 0.476 4.796 4.320 -0.000 0.000 0.265 86 K C -0.958 175.619 176.600 -0.038 0.000 1.039 86 K CA -0.289 55.977 56.287 -0.035 0.000 0.920 86 K CB 1.235 33.713 32.500 -0.037 0.000 1.160 86 K HN 0.578 nan 8.250 nan 0.000 0.451 87 I N 5.423 125.987 120.570 -0.010 0.000 2.307 87 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 87 I C 0.162 176.292 176.117 0.022 0.000 1.021 87 I CA -0.486 60.814 61.300 -0.000 0.000 1.224 87 I CB 0.408 38.497 38.000 0.149 0.000 1.376 87 I HN 0.623 nan 8.210 nan 0.000 0.470 88 R N 5.335 125.782 120.500 -0.089 0.000 2.741 88 R HA 0.620 4.960 4.340 -0.000 0.000 0.274 88 R C -3.341 172.504 176.300 -0.758 0.000 1.029 88 R CA -1.898 54.045 56.100 -0.261 0.000 0.880 88 R CB 0.849 31.035 30.300 -0.190 0.000 1.264 88 R HN 0.013 nan 8.270 nan 0.000 0.465 89 P HA 0.151 nan 4.420 nan 0.000 0.275 89 P C -0.891 176.202 177.300 -0.344 0.000 1.227 89 P CA -0.327 62.292 63.100 -0.801 0.000 0.781 89 P CB 0.593 31.971 31.700 -0.536 0.000 0.906 90 K N 1.918 122.202 120.400 -0.193 0.000 2.397 90 K HA -0.072 4.248 4.320 -0.000 0.000 0.265 90 K C 1.564 178.157 176.600 -0.010 0.000 0.982 90 K CA 0.047 56.310 56.287 -0.040 0.000 0.931 90 K CB 0.338 32.904 32.500 0.111 0.000 0.943 90 K HN 0.421 nan 8.250 nan 0.000 0.501 91 K N 2.182 122.561 120.400 -0.034 0.000 2.044 91 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 91 K C 1.399 177.954 176.600 -0.075 0.000 1.049 91 K CA 1.951 58.206 56.287 -0.053 0.000 0.927 91 K CB 0.079 32.547 32.500 -0.054 0.000 0.713 91 K HN 0.675 nan 8.250 nan 0.000 0.443 92 E N -0.381 119.748 120.200 -0.118 0.000 2.526 92 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 92 E C 0.462 176.752 176.600 -0.517 0.000 1.091 92 E CA 0.634 56.857 56.400 -0.296 0.000 0.880 92 E CB -0.080 29.399 29.700 -0.369 0.000 0.873 92 E HN 0.374 nan 8.360 nan 0.000 0.527 93 F N 0.081 119.985 119.950 -0.076 0.000 2.746 93 F HA 0.319 4.846 4.527 -0.000 0.000 0.320 93 F C 1.843 177.589 175.800 -0.090 0.000 1.097 93 F CA -0.619 57.336 58.000 -0.075 0.000 1.195 93 F CB 0.536 39.485 39.000 -0.085 0.000 1.056 93 F HN -0.143 nan 8.300 nan 0.000 0.562 94 R N 0.891 121.406 120.500 0.024 0.000 2.115 94 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 94 R C 1.569 177.862 176.300 -0.013 0.000 1.111 94 R CA 1.152 57.240 56.100 -0.019 0.000 0.976 94 R CB -0.879 29.392 30.300 -0.047 0.000 0.870 94 R HN 0.235 nan 8.270 nan 0.000 0.445 95 K N 0.870 121.256 120.400 -0.022 0.000 3.129 95 K HA 0.270 4.590 4.320 -0.000 0.000 0.241 95 K C 0.010 176.608 176.600 -0.003 0.000 1.239 95 K CA 0.522 56.796 56.287 -0.022 0.000 1.239 95 K CB -0.985 31.489 32.500 -0.043 0.000 1.347 95 K HN 0.661 nan 8.250 nan 0.000 0.435 96 H N -1.169 117.923 119.070 0.037 0.000 2.865 96 H HA 0.712 5.268 4.556 -0.000 0.000 0.372 96 H C 0.337 175.706 175.328 0.068 0.000 1.173 96 H CA -0.215 55.878 56.048 0.074 0.000 1.147 96 H CB 0.673 30.543 29.762 0.179 0.000 1.805 96 H HN 0.247 nan 8.280 nan 0.000 0.553 97 T N 1.693 116.287 114.554 0.066 0.000 2.934 97 T HA -0.014 4.336 4.350 -0.000 0.000 0.321 97 T C 0.723 175.459 174.700 0.060 0.000 1.080 97 T CA 0.286 62.419 62.100 0.054 0.000 1.132 97 T CB -0.035 68.865 68.868 0.053 0.000 1.039 97 T HN 0.692 nan 8.240 nan 0.000 0.543 98 N N 1.138 119.867 118.700 0.049 0.000 2.416 98 N HA 0.239 4.979 4.740 -0.000 0.000 0.265 98 N C -0.518 175.031 175.510 0.066 0.000 1.195 98 N CA 0.016 53.099 53.050 0.055 0.000 0.943 98 N CB -0.280 38.233 38.487 0.044 0.000 1.115 98 N HN 0.547 nan 8.380 nan 0.000 0.481 99 F N 3.614 123.614 119.950 0.083 0.000 2.439 99 F HA 0.395 4.922 4.527 -0.000 0.000 0.356 99 F C 0.971 176.833 175.800 0.104 0.000 1.161 99 F CA -0.973 57.079 58.000 0.088 0.000 1.151 99 F CB -0.529 38.524 39.000 0.089 0.000 1.222 99 F HN 0.491 nan 8.300 nan 0.000 0.558 100 R N 4.784 125.333 120.500 0.082 0.000 2.404 100 R HA 0.290 4.630 4.340 -0.000 0.000 0.315 100 R C -2.679 173.677 176.300 0.094 0.000 1.032 100 R CA -1.094 55.056 56.100 0.083 0.000 0.992 100 R CB 0.497 30.834 30.300 0.061 0.000 0.959 100 R HN 0.543 nan 8.270 nan 0.000 0.428 101 P HA 0.162 nan 4.420 nan 0.000 0.281 101 P C 0.109 177.463 177.300 0.090 0.000 1.249 101 P CA -0.464 62.713 63.100 0.130 0.000 0.810 101 P CB 1.201 33.046 31.700 0.240 0.000 1.008 102 T N -0.377 114.214 114.554 0.061 0.000 2.809 102 T HA 0.000 4.350 4.350 -0.000 0.000 0.260 102 T C 0.295 175.024 174.700 0.048 0.000 1.039 102 T CA 1.263 63.388 62.100 0.041 0.000 1.141 102 T CB -0.135 68.744 68.868 0.018 0.000 0.869 102 T HN 0.508 nan 8.240 nan 0.000 0.437 103 E N -0.953 119.277 120.200 0.049 0.000 2.408 103 E HA 0.641 4.991 4.350 -0.000 0.000 0.275 103 E C -1.608 175.058 176.600 0.110 0.000 0.935 103 E CA -0.747 55.691 56.400 0.063 0.000 0.775 103 E CB 2.583 32.290 29.700 0.012 0.000 1.277 103 E HN 0.059 nan 8.360 nan 0.000 0.455 107 T N 4.406 119.036 114.554 0.127 0.000 2.758 107 T HA 0.844 5.194 4.350 -0.000 0.000 0.285 107 T C 0.036 174.817 174.700 0.134 0.000 0.981 107 T CA 0.080 62.248 62.100 0.112 0.000 0.965 107 T CB 1.607 70.509 68.868 0.057 0.000 0.927 107 T HN 1.135 nan 8.240 nan 0.000 0.448 108 A N 4.081 127.013 122.820 0.186 0.000 2.515 108 A HA 0.857 5.177 4.320 -0.000 0.000 0.298 108 A C -0.859 176.830 177.584 0.174 0.000 1.059 108 A CA -1.055 51.138 52.037 0.259 0.000 0.698 108 A CB 1.424 20.669 19.000 0.408 0.000 1.289 108 A HN 0.821 nan 8.150 nan 0.000 0.404 109 N N -0.093 118.707 118.700 0.167 0.000 2.329 109 N HA 0.749 5.489 4.740 -0.000 0.000 0.282 109 N C -1.026 174.527 175.510 0.072 0.000 1.198 109 N CA 0.105 53.118 53.050 -0.062 0.000 0.790 109 N CB 2.192 40.614 38.487 -0.109 0.000 1.579 109 N HN 1.135 nan 8.380 nan 0.000 0.475 110 S N 0.030 115.710 115.700 -0.034 0.000 2.615 110 S HA 0.460 4.930 4.470 -0.000 0.000 0.269 110 S C 0.223 174.792 174.600 -0.052 0.000 1.161 110 S CA -0.846 57.279 58.200 -0.125 0.000 0.817 110 S CB 2.516 65.436 63.200 -0.466 0.000 1.131 110 S HN 0.608 nan 8.310 nan 0.000 0.467 111 R N 0.405 120.860 120.500 -0.075 0.000 2.093 111 R HA 0.283 4.623 4.340 -0.000 0.000 0.224 111 R C 0.079 176.394 176.300 0.025 0.000 1.101 111 R CA 0.810 56.897 56.100 -0.021 0.000 0.979 111 R CB -0.033 30.253 30.300 -0.023 0.000 0.877 111 R HN 0.581 nan 8.270 nan 0.000 0.441 112 N N -0.126 118.588 118.700 0.022 0.000 2.262 112 N HA 0.345 5.085 4.740 -0.000 0.000 0.295 112 N C -1.840 173.731 175.510 0.101 0.000 1.161 112 N CA -0.586 52.511 53.050 0.079 0.000 0.767 112 N CB 2.689 41.218 38.487 0.070 0.000 1.499 112 N HN -0.150 nan 8.380 nan 0.000 0.476 113 L N 1.796 123.127 121.223 0.180 0.000 2.580 113 L HA 0.315 4.655 4.340 -0.000 0.000 0.266 113 L C 0.384 177.426 176.870 0.287 0.000 0.955 113 L CA -0.313 54.643 54.840 0.193 0.000 0.886 113 L CB 1.398 43.567 42.059 0.183 0.000 1.263 113 L HN 0.656 nan 8.230 nan 0.000 0.406 114 K N 2.580 123.013 120.400 0.054 0.000 2.373 114 K HA 0.357 4.677 4.320 -0.000 0.000 0.200 114 K C 0.073 176.307 176.600 -0.609 0.000 1.054 114 K CA -0.292 55.937 56.287 -0.096 0.000 1.065 114 K CB 0.859 33.343 32.500 -0.027 0.000 0.886 114 K HN 0.329 nan 8.250 nan 0.000 0.546 115 K N 1.100 121.151 120.400 -0.582 0.000 2.561 115 K HA 0.344 4.664 4.320 -0.000 0.000 0.254 115 K C -2.221 174.162 176.600 -0.363 0.000 0.942 115 K CA -0.745 55.173 56.287 -0.614 0.000 0.818 115 K CB 2.042 34.361 32.500 -0.301 0.000 1.306 115 K HN 0.144 nan 8.250 nan 0.000 0.435 116 L N 3.488 124.532 121.223 -0.299 0.000 2.446 116 L HA 0.715 5.055 4.340 -0.000 0.000 0.268 116 L C -1.542 175.320 176.870 -0.014 0.000 0.975 116 L CA -0.395 54.419 54.840 -0.044 0.000 0.848 116 L CB 1.721 43.871 42.059 0.152 0.000 1.225 116 L HN 0.851 nan 8.230 nan 0.000 0.410 117 A N 4.204 127.014 122.820 -0.016 0.000 2.330 117 A HA 0.912 5.232 4.320 -0.000 0.000 0.313 117 A C -0.835 176.751 177.584 0.004 0.000 1.124 117 A CA -0.253 51.777 52.037 -0.012 0.000 0.774 117 A CB 1.587 20.566 19.000 -0.035 0.000 1.198 117 A HN 0.790 nan 8.150 nan 0.000 0.465 118 A N 1.572 124.398 122.820 0.010 0.000 2.343 118 A HA 0.860 5.180 4.320 -0.000 0.000 0.316 118 A C -0.141 177.439 177.584 -0.006 0.000 1.104 118 A CA 0.049 52.090 52.037 0.007 0.000 0.768 118 A CB 1.245 20.258 19.000 0.022 0.000 1.213 118 A HN 2.235 nan 8.150 nan 0.000 0.456 119 A N 1.543 124.355 122.820 -0.014 0.000 2.343 119 A HA 0.922 5.242 4.320 -0.000 0.000 0.316 119 A C 0.657 178.228 177.584 -0.021 0.000 1.104 119 A CA 0.364 52.390 52.037 -0.018 0.000 0.768 119 A CB 0.798 19.784 19.000 -0.024 0.000 1.213 119 A HN 2.819 nan 8.150 nan 0.000 0.456 120 G N 0.746 109.537 108.800 -0.016 0.000 2.637 120 G HA2 0.096 4.056 3.960 -0.000 0.000 0.211 120 G HA3 0.096 4.056 3.960 -0.000 0.000 0.211 120 G C -0.148 174.747 174.900 -0.008 0.000 1.213 120 G CA 0.005 45.097 45.100 -0.014 0.000 1.207 120 G HN 1.607 nan 8.290 nan 0.000 0.559 121 S N 1.323 117.018 115.700 -0.008 0.000 2.745 121 S HA 0.732 5.202 4.470 -0.000 0.000 0.283 121 S C -0.218 174.387 174.600 0.008 0.000 1.170 121 S CA 0.358 58.561 58.200 0.005 0.000 1.119 121 S CB 1.343 64.552 63.200 0.015 0.000 1.035 121 S HN 1.553 nan 8.310 nan 0.000 0.483 122 T N -0.190 114.375 114.554 0.019 0.000 2.900 122 T HA 0.562 4.912 4.350 -0.000 0.000 0.303 122 T C -1.229 173.519 174.700 0.079 0.000 1.142 122 T CA -0.750 61.375 62.100 0.041 0.000 1.007 122 T CB 1.531 70.409 68.868 0.017 0.000 1.156 122 T HN 0.557 nan 8.240 nan 0.000 0.490 123 H N 0.943 120.035 119.070 0.036 0.000 2.685 123 H HA 0.644 5.200 4.556 0.000 0.000 0.307 123 H C -1.135 174.238 175.328 0.076 0.000 1.017 123 H CA -0.651 55.426 56.048 0.049 0.000 1.237 123 H CB 0.825 30.620 29.762 0.054 0.000 1.409 123 H HN 0.587 nan 8.280 nan 0.000 0.488 124 V N 5.788 125.773 119.914 0.118 0.000 2.370 124 V HA 0.218 4.338 4.120 -0.000 0.000 0.279 124 V C -0.217 176.023 176.094 0.243 0.000 1.029 124 V CA -0.775 61.638 62.300 0.189 0.000 0.870 124 V CB 1.137 33.043 31.823 0.139 0.000 0.984 124 V HN 0.829 nan 8.190 nan 0.000 0.451 125 N N 5.119 124.021 118.700 0.338 0.000 2.443 125 N HA 0.440 5.180 4.740 -0.000 0.000 0.269 125 N C -0.994 174.763 175.510 0.412 0.000 0.985 125 N CA -0.548 52.749 53.050 0.413 0.000 0.921 125 N CB 2.271 41.012 38.487 0.423 0.000 1.195 125 N HN 0.392 nan 8.380 nan 0.000 0.492 126 I N 2.633 123.473 120.570 0.449 0.000 2.287 126 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 126 I C 0.802 177.145 176.117 0.378 0.000 1.069 126 I CA -0.306 61.249 61.300 0.426 0.000 1.237 126 I CB -0.009 38.220 38.000 0.382 0.000 1.418 126 I HN 0.241 nan 8.210 nan 0.000 0.481 127 N N 3.515 122.370 118.700 0.257 0.000 2.314 127 N HA 0.011 4.751 4.740 -0.000 0.000 0.200 127 N C 0.510 176.069 175.510 0.081 0.000 1.135 127 N CA 0.051 53.190 53.050 0.148 0.000 0.835 127 N CB 0.665 39.172 38.487 0.034 0.000 0.989 127 N HN 0.635 nan 8.380 nan 0.000 0.478 128 S N -0.688 115.057 115.700 0.075 0.000 2.704 128 S HA 0.694 5.164 4.470 -0.000 0.000 0.296 128 S C -3.057 171.554 174.600 0.019 0.000 1.138 128 S CA -1.501 56.712 58.200 0.022 0.000 0.875 128 S CB 2.178 65.359 63.200 -0.031 0.000 1.151 128 S HN -0.243 nan 8.310 nan 0.000 0.500 129 P HA 0.394 nan 4.420 nan 0.000 0.269 129 P C -1.255 175.998 177.300 -0.079 0.000 1.215 129 P CA -0.317 62.758 63.100 -0.043 0.000 0.780 129 P CB 0.265 31.938 31.700 -0.045 0.000 0.898 130 L N 2.599 123.718 121.223 -0.172 0.000 2.381 130 L HA 0.543 4.883 4.340 -0.000 0.000 0.274 130 L C -0.948 175.725 176.870 -0.328 0.000 0.988 130 L CA -0.489 54.214 54.840 -0.229 0.000 0.824 130 L CB 1.832 43.648 42.059 -0.406 0.000 1.263 130 L HN 0.228 nan 8.230 nan 0.000 0.410 131 Q N 4.394 124.095 119.800 -0.165 0.000 2.310 131 Q HA 0.898 5.238 4.340 -0.000 0.000 0.270 131 Q C -1.913 174.111 176.000 0.039 0.000 1.025 131 Q CA -0.154 55.562 55.803 -0.145 0.000 0.772 131 Q CB 1.999 30.689 28.738 -0.081 0.000 1.253 131 Q HN 0.890 nan 8.270 nan 0.000 0.450 132 A N 3.206 126.110 122.820 0.140 0.000 2.594 132 A HA 0.474 4.794 4.320 -0.000 0.000 0.296 132 A C -0.093 177.696 177.584 0.342 0.000 1.061 132 A CA -0.276 51.953 52.037 0.320 0.000 0.689 132 A CB 1.453 20.767 19.000 0.523 0.000 1.280 132 A HN 0.785 nan 8.150 nan 0.000 0.406 133 E N 0.789 121.121 120.200 0.220 0.000 2.017 133 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 133 E C 0.335 177.053 176.600 0.196 0.000 0.997 133 E CA 2.181 58.684 56.400 0.172 0.000 0.804 133 E CB 0.133 29.896 29.700 0.105 0.000 0.757 133 E HN 0.584 nan 8.360 nan 0.000 0.448 134 E N -1.215 119.083 120.200 0.163 0.000 2.210 134 E HA 0.464 4.814 4.350 -0.000 0.000 0.266 134 E C -1.439 175.219 176.600 0.097 0.000 0.883 134 E CA -0.634 55.823 56.400 0.096 0.000 0.761 134 E CB 1.521 31.239 29.700 0.030 0.000 1.156 134 E HN 0.299 nan 8.360 nan 0.000 0.412 135 F N 1.129 120.954 119.950 -0.209 0.000 2.565 135 F HA 0.492 5.019 4.527 -0.000 0.000 0.313 135 F C -0.412 175.242 175.800 -0.244 0.000 1.091 135 F CA -0.707 57.118 58.000 -0.291 0.000 0.915 135 F CB 1.868 40.443 39.000 -0.708 0.000 1.208 135 F HN 0.509 nan 8.300 nan 0.000 0.453 136 E N 4.333 124.128 120.200 -0.675 0.000 2.220 136 E HA 0.657 5.007 4.350 -0.000 0.000 0.256 136 E C -1.746 174.643 176.600 -0.351 0.000 0.881 136 E CA -0.839 55.340 56.400 -0.367 0.000 0.766 136 E CB 1.374 30.902 29.700 -0.287 0.000 1.187 136 E HN 0.741 nan 8.360 nan 0.000 0.419 137 A N 3.578 126.414 122.820 0.028 0.000 2.249 137 A HA 0.691 5.011 4.320 -0.000 0.000 0.314 137 A C -0.008 177.604 177.584 0.047 0.000 1.290 137 A CA -0.146 52.008 52.037 0.196 0.000 0.893 137 A CB 1.193 20.451 19.000 0.431 0.000 1.165 137 A HN 0.574 nan 8.150 nan 0.000 0.530 138 G N 0.800 109.617 108.800 0.028 0.000 2.513 138 G HA2 0.576 4.536 3.960 -0.000 0.000 0.317 138 G HA3 0.576 4.536 3.960 -0.000 0.000 0.317 138 G C -1.505 173.404 174.900 0.016 0.000 1.277 138 G CA -0.376 44.723 45.100 -0.002 0.000 0.955 138 G HN 0.858 nan 8.290 nan 0.000 0.484 139 L N 2.353 123.580 121.223 0.006 0.000 2.457 139 L HA 0.763 5.103 4.340 -0.000 0.000 0.266 139 L C -0.108 176.758 176.870 -0.006 0.000 0.979 139 L CA -0.689 54.154 54.840 0.006 0.000 0.857 139 L CB 1.410 43.476 42.059 0.012 0.000 1.213 139 L HN 0.728 nan 8.230 nan 0.000 0.418 140 A N 3.357 126.172 122.820 -0.009 0.000 2.288 140 A HA 0.895 5.215 4.320 -0.000 0.000 0.320 140 A C 0.735 178.313 177.584 -0.011 0.000 1.217 140 A CA 0.436 52.465 52.037 -0.013 0.000 0.840 140 A CB 0.713 19.703 19.000 -0.017 0.000 1.179 140 A HN 1.659 nan 8.150 nan 0.000 0.504 141 G N 1.403 110.197 108.800 -0.010 0.000 3.035 141 G HA2 0.013 3.973 3.960 -0.000 0.000 0.242 141 G HA3 0.013 3.973 3.960 -0.000 0.000 0.242 141 G C 0.107 175.003 174.900 -0.006 0.000 1.524 141 G CA 0.096 45.191 45.100 -0.008 0.000 1.038 141 G HN 1.615 nan 8.290 nan 0.000 0.561 142 S N 0.192 115.890 115.700 -0.005 0.000 2.569 142 S HA 0.921 5.391 4.470 -0.000 0.000 0.280 142 S C 0.380 174.977 174.600 -0.006 0.000 1.111 142 S CA 0.751 58.949 58.200 -0.004 0.000 0.887 142 S CB 1.586 64.788 63.200 0.003 0.000 1.095 142 S HN 2.603 nan 8.310 nan 0.000 0.476 143 G N 0.740 109.531 108.800 -0.016 0.000 2.293 143 G HA2 0.265 4.225 3.960 -0.000 0.000 0.282 143 G HA3 0.265 4.225 3.960 -0.000 0.000 0.282 143 G C -1.936 172.909 174.900 -0.091 0.000 1.299 143 G CA -0.308 44.771 45.100 -0.035 0.000 1.018 143 G HN 0.971 nan 8.290 nan 0.000 0.478 144 I N -0.656 119.805 120.570 -0.182 0.000 2.827 144 I HA 0.745 4.915 4.170 -0.000 0.000 0.298 144 I C -1.323 174.623 176.117 -0.284 0.000 1.235 144 I CA -1.430 59.708 61.300 -0.269 0.000 1.021 144 I CB 1.940 39.687 38.000 -0.422 0.000 1.259 144 I HN 0.594 nan 8.210 nan 0.000 0.427 145 I N 6.166 126.589 120.570 -0.244 0.000 2.410 145 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 145 I C -0.839 174.957 176.117 -0.535 0.000 1.009 145 I CA -0.416 60.742 61.300 -0.236 0.000 1.111 145 I CB 1.840 39.803 38.000 -0.061 0.000 1.262 145 I HN 0.555 nan 8.210 nan 0.000 0.443 146 Q N 6.191 125.730 119.800 -0.435 0.000 2.330 146 Q HA 0.477 4.817 4.340 -0.000 0.000 0.269 146 Q C -1.729 174.061 176.000 -0.350 0.000 1.022 146 Q CA -0.668 54.765 55.803 -0.617 0.000 0.796 146 Q CB 1.618 30.003 28.738 -0.588 0.000 1.271 146 Q HN 0.406 nan 8.270 nan 0.000 0.450 147 F N 3.958 123.619 119.950 -0.482 0.000 2.375 147 F HA 0.262 4.789 4.527 -0.000 0.000 0.362 147 F C 1.046 176.713 175.800 -0.221 0.000 1.129 147 F CA -0.552 57.311 58.000 -0.228 0.000 1.154 147 F CB 0.539 39.470 39.000 -0.114 0.000 1.205 147 F HN 0.686 nan 8.300 nan 0.000 0.513 148 H N -0.036 119.138 119.070 0.173 0.000 2.470 148 H HA 0.005 4.561 4.556 0.000 0.000 0.289 148 H C 0.396 175.792 175.328 0.114 0.000 1.033 148 H CA 0.892 57.013 56.048 0.121 0.000 1.331 148 H CB 0.542 30.366 29.762 0.103 0.000 1.414 148 H HN 0.432 nan 8.280 nan 0.000 0.545 149 D N 0.165 120.689 120.400 0.206 0.000 2.654 149 D HA 0.070 4.710 4.640 -0.000 0.000 0.255 149 D C -0.171 176.193 176.300 0.105 0.000 1.101 149 D CA -0.391 53.690 54.000 0.135 0.000 1.116 149 D CB 1.544 42.400 40.800 0.093 0.000 1.348 149 D HN 0.073 nan 8.370 nan 0.000 0.609 150 T N -0.795 113.813 114.554 0.090 0.000 2.866 150 T HA 0.444 4.794 4.350 -0.000 0.000 0.293 150 T C -0.002 174.692 174.700 -0.010 0.000 1.005 150 T CA -0.567 61.598 62.100 0.109 0.000 1.162 150 T CB 0.262 69.185 68.868 0.092 0.000 0.968 150 T HN 0.397 nan 8.240 nan 0.000 0.530 151 A N 3.193 126.005 122.820 -0.014 0.000 2.310 151 A HA 0.634 4.954 4.320 -0.000 0.000 0.304 151 A C 0.174 177.456 177.584 -0.503 0.000 1.231 151 A CA -0.792 51.050 52.037 -0.325 0.000 0.799 151 A CB 1.329 20.264 19.000 -0.109 0.000 1.162 151 A HN 0.924 nan 8.150 nan 0.000 0.486 152 S N 2.514 117.705 115.700 -0.850 0.000 2.498 152 S HA 0.880 5.350 4.470 -0.000 0.000 0.317 152 S C -1.026 173.052 174.600 -0.870 0.000 1.090 152 S CA -0.327 57.523 58.200 -0.583 0.000 1.089 152 S CB -0.088 62.957 63.200 -0.259 0.000 0.997 152 S HN 0.487 nan 8.310 nan 0.000 0.470 153 F N 0.960 120.952 119.950 0.070 0.000 2.664 153 F HA 0.459 4.986 4.527 -0.000 0.000 0.317 153 F C 1.409 177.249 175.800 0.066 0.000 1.108 153 F CA -1.006 57.032 58.000 0.064 0.000 0.957 153 F CB 0.918 39.966 39.000 0.079 0.000 1.365 153 F HN 0.362 nan 8.300 nan 0.000 0.475 154 T N -0.183 114.532 114.554 0.269 0.000 2.814 154 T HA 0.002 4.352 4.350 -0.000 0.000 0.254 154 T C 0.105 174.895 174.700 0.150 0.000 1.037 154 T CA 1.173 63.370 62.100 0.162 0.000 1.143 154 T CB -0.295 68.639 68.868 0.111 0.000 0.866 154 T HN 0.563 nan 8.240 nan 0.000 0.431 155 N N 0.905 119.690 118.700 0.140 0.000 2.296 155 N HA 0.467 5.207 4.740 -0.000 0.000 0.294 155 N C -1.598 173.915 175.510 0.005 0.000 1.033 155 N CA -0.907 52.181 53.050 0.063 0.000 0.839 155 N CB 1.272 39.769 38.487 0.017 0.000 1.395 155 N HN 0.110 nan 8.380 nan 0.000 0.479 156 L N 0.721 121.917 121.223 -0.045 0.000 2.333 156 L HA 0.822 5.162 4.340 -0.000 0.000 0.280 156 L C -0.513 176.268 176.870 -0.148 0.000 1.004 156 L CA -0.339 54.398 54.840 -0.172 0.000 0.820 156 L CB 0.935 42.915 42.059 -0.132 0.000 1.247 156 L HN 0.840 nan 8.230 nan 0.000 0.416 157 K N 6.284 126.601 120.400 -0.138 0.000 2.394 157 K HA 0.709 5.029 4.320 -0.000 0.000 0.260 157 K C -1.008 175.503 176.600 -0.148 0.000 0.967 157 K CA -0.167 56.034 56.287 -0.143 0.000 0.855 157 K CB 0.784 33.212 32.500 -0.120 0.000 1.101 157 K HN 0.689 nan 8.250 nan 0.000 0.433 158 I N 2.550 122.993 120.570 -0.211 0.000 2.339 158 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 158 I C -0.123 175.902 176.117 -0.153 0.000 0.994 158 I CA -0.670 60.483 61.300 -0.245 0.000 1.191 158 I CB 1.841 39.554 38.000 -0.477 0.000 1.343 158 I HN 0.687 nan 8.210 nan 0.000 0.458 159 E N 7.717 127.858 120.200 -0.099 0.000 2.185 159 E HA 0.546 4.896 4.350 -0.000 0.000 0.261 159 E C -1.071 175.505 176.600 -0.041 0.000 0.879 159 E CA -0.498 55.863 56.400 -0.065 0.000 0.756 159 E CB 2.477 32.142 29.700 -0.059 0.000 1.152 159 E HN 0.470 nan 8.360 nan 0.000 0.416 160 I N 2.049 122.600 120.570 -0.031 0.000 2.418 160 I HA 0.482 4.652 4.170 -0.000 0.000 0.287 160 I C -0.416 175.692 176.117 -0.016 0.000 1.008 160 I CA -0.811 60.479 61.300 -0.016 0.000 1.104 160 I CB 1.821 39.817 38.000 -0.007 0.000 1.264 160 I HN 0.437 nan 8.210 nan 0.000 0.438 161 A N 5.017 127.828 122.820 -0.015 0.000 2.360 161 A HA 0.899 5.219 4.320 -0.000 0.000 0.309 161 A C 0.321 177.898 177.584 -0.012 0.000 1.311 161 A CA 0.199 52.227 52.037 -0.014 0.000 0.805 161 A CB 0.615 19.605 19.000 -0.017 0.000 1.144 161 A HN 1.059 nan 8.150 nan 0.000 0.486 162 G N 0.573 109.366 108.800 -0.010 0.000 2.113 162 G HA2 0.073 4.033 3.960 -0.000 0.000 0.082 162 G HA3 0.073 4.033 3.960 -0.000 0.000 0.082 162 G C 0.328 175.223 174.900 -0.008 0.000 1.155 162 G CA 0.190 45.285 45.100 -0.009 0.000 1.241 162 G HN 1.044 nan 8.290 nan 0.000 0.453 163 S N 1.256 116.951 115.700 -0.008 0.000 2.754 163 S HA 0.540 5.010 4.470 -0.000 0.000 0.247 163 S C 0.770 175.363 174.600 -0.011 0.000 1.031 163 S CA 0.533 58.728 58.200 -0.008 0.000 1.014 163 S CB 0.634 63.831 63.200 -0.005 0.000 0.918 163 S HN 1.206 nan 8.310 nan 0.000 0.519 164 G N 1.152 109.945 108.800 -0.012 0.000 2.606 164 G HA2 0.470 4.430 3.960 -0.000 0.000 0.252 164 G HA3 0.470 4.430 3.960 -0.000 0.000 0.252 164 G C -0.901 173.990 174.900 -0.015 0.000 1.206 164 G CA -0.060 45.030 45.100 -0.017 0.000 0.861 164 G HN 0.174 nan 8.290 nan 0.000 0.561 165 D N -1.103 119.280 120.400 -0.028 0.000 2.547 165 D HA 0.522 5.162 4.640 -0.000 0.000 0.231 165 D C -1.368 174.926 176.300 -0.010 0.000 1.099 165 D CA -0.216 53.770 54.000 -0.022 0.000 0.901 165 D CB 2.345 43.113 40.800 -0.054 0.000 1.478 165 D HN 0.211 nan 8.370 nan 0.000 0.471 166 F N 1.054 120.905 119.950 -0.165 0.000 2.547 166 F HA 0.549 5.076 4.527 0.000 0.000 0.316 166 F C -1.633 174.010 175.800 -0.262 0.000 1.121 166 F CA -0.527 57.331 58.000 -0.237 0.000 0.911 166 F CB 1.404 40.271 39.000 -0.222 0.000 1.179 166 F HN 0.055 nan 8.300 nan 0.000 0.443 167 V N 4.633 123.949 119.914 -0.997 0.000 2.483 167 V HA 0.803 4.923 4.120 -0.000 0.000 0.297 167 V C -0.200 175.269 176.094 -1.043 0.000 1.027 167 V CA -0.539 61.290 62.300 -0.785 0.000 0.855 167 V CB 1.495 32.994 31.823 -0.540 0.000 0.995 167 V HN 1.060 nan 8.190 nan 0.000 0.424 168 G N 2.089 110.494 108.800 -0.658 0.000 2.824 168 G HA2 0.367 4.327 3.960 -0.000 0.000 0.288 168 G HA3 0.367 4.327 3.960 -0.000 0.000 0.288 168 G C -0.055 174.748 174.900 -0.161 0.000 1.554 168 G CA -0.377 44.536 45.100 -0.312 0.000 1.107 168 G HN 0.726 nan 8.290 nan 0.000 0.566 169 H N 1.233 120.297 119.070 -0.010 0.000 2.551 169 H HA 0.099 4.655 4.556 -0.000 0.000 0.266 169 H C 0.517 175.837 175.328 -0.012 0.000 0.977 169 H CA 0.699 56.748 56.048 0.002 0.000 1.163 169 H CB 0.864 30.632 29.762 0.011 0.000 1.381 169 H HN 0.378 nan 8.280 nan 0.000 0.581 170 K N 1.217 121.672 120.400 0.091 0.000 3.084 170 K HA 0.317 4.637 4.320 -0.000 0.000 0.172 170 K C -0.976 175.552 176.600 -0.119 0.000 1.078 170 K CA -0.143 56.151 56.287 0.012 0.000 0.875 170 K CB 1.909 34.522 32.500 0.187 0.000 1.064 170 K HN -0.162 nan 8.250 nan 0.000 0.597 171 V N 1.776 121.511 119.914 -0.299 0.000 2.435 171 V HA 0.404 4.524 4.120 -0.000 0.000 0.290 171 V C -0.953 174.833 176.094 -0.514 0.000 1.030 171 V CA -0.614 61.594 62.300 -0.154 0.000 0.881 171 V CB 0.748 32.655 31.823 0.140 0.000 0.983 171 V HN 0.343 nan 8.190 nan 0.000 0.445 172 Y N 3.682 124.037 120.300 0.092 0.000 2.331 172 Y HA 0.676 5.226 4.550 -0.000 0.000 0.326 172 Y C 0.073 176.027 175.900 0.091 0.000 1.020 172 Y CA -0.754 57.384 58.100 0.064 0.000 1.136 172 Y CB 1.969 40.430 38.460 0.003 0.000 1.157 172 Y HN 0.887 nan 8.280 nan 0.000 0.444 173 C N -0.270 119.166 119.300 0.228 0.000 3.312 173 C HA 0.467 4.927 4.460 -0.000 0.000 0.332 173 C C 0.757 175.830 174.990 0.139 0.000 1.340 173 C CA -0.900 58.241 59.018 0.205 0.000 1.265 173 C CB 1.645 29.544 27.740 0.265 0.000 1.563 173 C HN 0.921 nan 8.230 nan 0.000 0.471 174 E N 0.462 120.730 120.200 0.113 0.000 2.076 174 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 174 E C 0.023 176.653 176.600 0.050 0.000 0.979 174 E CA 1.043 57.488 56.400 0.076 0.000 0.807 174 E CB 0.238 29.976 29.700 0.062 0.000 0.761 174 E HN 0.769 nan 8.360 nan 0.000 0.454 175 E N 0.514 120.740 120.200 0.043 0.000 2.272 175 E HA 0.493 4.843 4.350 -0.000 0.000 0.269 175 E C -1.300 175.283 176.600 -0.029 0.000 0.877 175 E CA -0.404 55.993 56.400 -0.004 0.000 0.755 175 E CB 2.705 32.396 29.700 -0.015 0.000 1.192 175 E HN -0.052 nan 8.360 nan 0.000 0.422 176 L N 3.022 124.186 121.223 -0.098 0.000 2.404 176 L HA 0.489 4.829 4.340 -0.000 0.000 0.272 176 L C -1.619 175.068 176.870 -0.304 0.000 0.980 176 L CA -0.736 54.001 54.840 -0.171 0.000 0.836 176 L CB 1.158 43.123 42.059 -0.157 0.000 1.238 176 L HN 0.438 nan 8.230 nan 0.000 0.408 177 N N 3.921 122.460 118.700 -0.269 0.000 2.476 177 N HA 0.488 5.228 4.740 -0.000 0.000 0.257 177 N C -0.356 174.973 175.510 -0.302 0.000 0.970 177 N CA -0.299 52.576 53.050 -0.292 0.000 0.938 177 N CB 2.142 40.521 38.487 -0.181 0.000 1.144 177 N HN 0.738 nan 8.380 nan 0.000 0.500 178 G N 0.930 109.501 108.800 -0.382 0.000 2.384 178 G HA2 0.299 4.259 3.960 -0.000 0.000 0.316 178 G HA3 0.299 4.259 3.960 -0.000 0.000 0.316 178 G C -0.576 174.295 174.900 -0.048 0.000 1.160 178 G CA -0.293 44.700 45.100 -0.179 0.000 0.936 178 G HN 0.368 nan 8.290 nan 0.000 0.455 182 G N 0.619 109.414 108.800 -0.009 0.000 2.390 182 G HA2 0.357 4.317 3.960 -0.000 0.000 0.202 182 G HA3 0.357 4.317 3.960 -0.000 0.000 0.202 182 G C -0.154 174.740 174.900 -0.010 0.000 1.210 182 G CA 0.017 45.112 45.100 -0.009 0.000 1.271 182 G HN 1.735 nan 8.290 nan 0.000 0.543 183 S N 1.766 117.460 115.700 -0.010 0.000 2.622 183 S HA 0.669 5.139 4.470 -0.000 0.000 0.283 183 S C -0.375 174.217 174.600 -0.013 0.000 1.197 183 S CA -0.521 57.672 58.200 -0.012 0.000 1.146 183 S CB 0.569 63.763 63.200 -0.010 0.000 1.007 183 S HN 0.623 nan 8.310 nan 0.000 0.478 184 N N 0.757 119.447 118.700 -0.017 0.000 2.265 184 N HA 0.686 5.426 4.740 -0.000 0.000 0.300 184 N C -1.248 174.248 175.510 -0.024 0.000 1.148 184 N CA -0.826 52.215 53.050 -0.016 0.000 0.772 184 N CB 1.853 40.334 38.487 -0.010 0.000 1.434 184 N HN 0.218 nan 8.380 nan 0.000 0.481 185 T N 0.894 115.436 114.554 -0.020 0.000 2.881 185 T HA 0.505 4.855 4.350 -0.000 0.000 0.290 185 T C -0.833 173.864 174.700 -0.006 0.000 1.000 185 T CA -0.398 61.683 62.100 -0.031 0.000 0.978 185 T CB 0.743 69.590 68.868 -0.034 0.000 0.997 185 T HN 0.266 nan 8.240 nan 0.000 0.443 186 I N 3.026 123.586 120.570 -0.017 0.000 2.410 186 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 186 I C -0.617 175.509 176.117 0.015 0.000 1.009 186 I CA -1.002 60.330 61.300 0.054 0.000 1.111 186 I CB 1.792 39.829 38.000 0.061 0.000 1.262 186 I HN 0.270 nan 8.210 nan 0.000 0.443 187 V N 7.737 127.667 119.914 0.027 0.000 2.394 187 V HA 0.482 4.602 4.120 -0.000 0.000 0.282 187 V C -0.034 176.045 176.094 -0.024 0.000 1.031 187 V CA -0.383 61.892 62.300 -0.042 0.000 0.881 187 V CB 1.703 33.453 31.823 -0.121 0.000 0.982 187 V HN 0.493 nan 8.190 nan 0.000 0.451 188 L N 4.024 125.260 121.223 0.021 0.000 2.408 188 L HA 0.916 5.256 4.340 -0.000 0.000 0.268 188 L C 0.273 177.193 176.870 0.083 0.000 0.986 188 L CA -0.342 54.540 54.840 0.070 0.000 0.820 188 L CB 2.425 44.563 42.059 0.132 0.000 1.303 188 L HN 0.776 nan 8.230 nan 0.000 0.411 189 G N 0.345 109.187 108.800 0.069 0.000 2.612 189 G HA2 0.745 4.705 3.960 -0.000 0.000 0.298 189 G HA3 0.745 4.705 3.960 -0.000 0.000 0.298 189 G C -0.461 174.393 174.900 -0.077 0.000 1.336 189 G CA 0.000 45.143 45.100 0.072 0.000 0.953 189 G HN 0.987 nan 8.290 nan 0.000 0.482 190 G N -0.515 108.210 108.800 -0.124 0.000 2.301 190 G HA2 0.361 4.321 3.960 -0.000 0.000 0.194 190 G HA3 0.361 4.321 3.960 -0.000 0.000 0.194 190 G C -0.482 174.310 174.900 -0.180 0.000 1.266 190 G CA 0.105 44.970 45.100 -0.392 0.000 1.210 190 G HN 1.365 nan 8.290 nan 0.000 0.524 191 T N 0.094 114.520 114.554 -0.214 0.000 2.881 191 T HA 0.682 5.032 4.350 -0.000 0.000 0.290 191 T C -0.746 174.009 174.700 0.091 0.000 1.000 191 T CA -0.234 61.917 62.100 0.086 0.000 0.978 191 T CB 2.043 71.084 68.868 0.288 0.000 0.997 191 T HN 1.190 nan 8.240 nan 0.000 0.443 192 V N 1.694 121.670 119.914 0.103 0.000 2.841 192 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 192 V C 1.081 177.232 176.094 0.095 0.000 1.090 192 V CA -0.627 61.732 62.300 0.099 0.000 0.930 192 V CB 2.195 34.067 31.823 0.082 0.000 1.014 192 V HN 0.991 nan 8.190 nan 0.000 0.425 193 G N 3.361 112.208 108.800 0.078 0.000 2.499 193 G HA2 0.168 4.128 3.960 -0.000 0.000 0.213 193 G HA3 0.168 4.128 3.960 -0.000 0.000 0.213 193 G C 0.348 175.274 174.900 0.044 0.000 1.230 193 G CA 0.481 45.619 45.100 0.063 0.000 0.813 193 G HN 0.547 nan 8.290 nan 0.000 0.542 194 I N 0.912 121.494 120.570 0.020 0.000 2.418 194 I HA 0.577 4.747 4.170 -0.000 0.000 0.287 194 I C -0.580 175.506 176.117 -0.051 0.000 1.008 194 I CA -0.837 60.459 61.300 -0.007 0.000 1.104 194 I CB 2.336 40.326 38.000 -0.017 0.000 1.264 194 I HN 0.165 nan 8.210 nan 0.000 0.438 195 A N 5.934 128.716 122.820 -0.063 0.000 2.291 195 A HA 0.651 4.971 4.320 -0.000 0.000 0.311 195 A C -0.541 176.861 177.584 -0.303 0.000 1.224 195 A CA -0.515 51.397 52.037 -0.208 0.000 0.821 195 A CB 0.612 19.582 19.000 -0.050 0.000 1.172 195 A HN 0.747 nan 8.150 nan 0.000 0.494 196 E N 1.624 121.534 120.200 -0.483 0.000 2.158 196 E HA 0.546 4.896 4.350 -0.000 0.000 0.271 196 E C -1.706 174.543 176.600 -0.584 0.000 0.911 196 E CA -0.176 56.010 56.400 -0.356 0.000 0.767 196 E CB 1.790 31.368 29.700 -0.203 0.000 1.120 196 E HN 0.550 nan 8.360 nan 0.000 0.405 197 F N 0.891 120.816 119.950 -0.042 0.000 2.493 197 F HA 0.327 4.854 4.527 -0.000 0.000 0.329 197 F C 0.175 175.950 175.800 -0.042 0.000 1.126 197 F CA -0.724 57.247 58.000 -0.049 0.000 0.937 197 F CB 2.099 41.070 39.000 -0.049 0.000 1.146 197 F HN 0.195 nan 8.300 nan 0.000 0.442 198 S N 4.297 120.065 115.700 0.113 0.000 2.498 198 S HA 0.662 5.132 4.470 -0.000 0.000 0.317 198 S C -0.556 174.077 174.600 0.055 0.000 1.090 198 S CA -0.512 57.723 58.200 0.058 0.000 1.089 198 S CB 0.659 63.867 63.200 0.012 0.000 0.997 198 S HN 0.400 nan 8.310 nan 0.000 0.470 199 I N 2.890 123.483 120.570 0.039 0.000 2.382 199 I HA 0.532 4.702 4.170 -0.000 0.000 0.286 199 I C -0.092 176.028 176.117 0.006 0.000 1.002 199 I CA -0.669 60.642 61.300 0.018 0.000 1.135 199 I CB 1.524 39.527 38.000 0.005 0.000 1.288 199 I HN 0.630 nan 8.210 nan 0.000 0.448 200 A N 5.098 127.919 122.820 0.001 0.000 2.267 200 A HA 0.858 5.178 4.320 -0.000 0.000 0.315 200 A C 0.451 178.031 177.584 -0.006 0.000 1.297 200 A CA 0.282 52.317 52.037 -0.003 0.000 0.865 200 A CB 0.685 19.682 19.000 -0.005 0.000 1.165 200 A HN 1.068 nan 8.150 nan 0.000 0.513 201 G N 1.306 110.102 108.800 -0.007 0.000 2.964 201 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.229 201 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.229 201 G C -0.005 174.888 174.900 -0.011 0.000 1.395 201 G CA -0.027 45.069 45.100 -0.008 0.000 1.060 201 G HN 1.443 nan 8.290 nan 0.000 0.568 202 S N 0.813 116.505 115.700 -0.013 0.000 2.552 202 S HA 0.720 5.190 4.470 -0.000 0.000 0.314 202 S C 0.147 174.733 174.600 -0.023 0.000 1.099 202 S CA 0.240 58.429 58.200 -0.018 0.000 1.070 202 S CB 1.420 64.611 63.200 -0.016 0.000 0.998 202 S HN 1.727 nan 8.310 nan 0.000 0.474 203 G N 1.580 110.360 108.800 -0.032 0.000 2.662 203 G HA2 0.632 4.592 3.960 -0.000 0.000 0.302 203 G HA3 0.632 4.592 3.960 -0.000 0.000 0.302 203 G C -1.140 173.716 174.900 -0.072 0.000 1.389 203 G CA -0.497 44.576 45.100 -0.045 0.000 0.998 203 G HN 0.511 nan 8.290 nan 0.000 0.502 204 T N 0.647 115.149 114.554 -0.086 0.000 2.848 204 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 204 T C -0.705 173.897 174.700 -0.163 0.000 0.995 204 T CA -0.394 61.637 62.100 -0.115 0.000 0.970 204 T CB 1.917 70.735 68.868 -0.082 0.000 0.976 204 T HN 0.395 nan 8.240 nan 0.000 0.441 205 V N 4.388 124.158 119.914 -0.240 0.000 2.443 205 V HA 0.501 4.621 4.120 -0.000 0.000 0.293 205 V C -0.333 175.593 176.094 -0.280 0.000 1.021 205 V CA -0.931 61.178 62.300 -0.318 0.000 0.848 205 V CB 1.628 33.076 31.823 -0.625 0.000 0.998 205 V HN 0.668 nan 8.190 nan 0.000 0.424 206 R N 4.037 124.420 120.500 -0.196 0.000 2.278 206 R HA 0.675 5.015 4.340 -0.000 0.000 0.322 206 R C 0.150 176.381 176.300 -0.115 0.000 1.058 206 R CA -0.167 55.826 56.100 -0.178 0.000 0.991 206 R CB 1.441 31.695 30.300 -0.078 0.000 1.140 206 R HN 0.777 nan 8.270 nan 0.000 0.518 207 A N 2.475 125.198 122.820 -0.162 0.000 2.585 207 A HA 0.200 4.520 4.320 -0.000 0.000 0.281 207 A C 0.408 178.057 177.584 0.108 0.000 0.945 207 A CA -0.359 51.672 52.037 -0.010 0.000 1.031 207 A CB -0.057 18.943 19.000 0.000 0.000 1.221 207 A HN 0.446 nan 8.150 nan 0.000 0.496 208 F N 0.702 120.715 119.950 0.106 0.000 2.250 208 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 208 F C 1.441 177.326 175.800 0.143 0.000 1.077 208 F CA 1.539 59.630 58.000 0.151 0.000 1.348 208 F CB 0.074 39.144 39.000 0.116 0.000 1.040 208 F HN 0.283 nan 8.300 nan 0.000 0.509 209 D N -1.456 119.107 120.400 0.272 0.000 2.349 209 D HA -0.012 4.628 4.640 -0.000 0.000 0.224 209 D C 0.280 176.631 176.300 0.085 0.000 1.029 209 D CA 0.367 54.450 54.000 0.138 0.000 0.879 209 D CB -0.196 40.680 40.800 0.126 0.000 0.906 209 D HN 0.114 nan 8.370 nan 0.000 0.528 210 C N 1.629 121.009 119.300 0.133 0.000 2.255 210 C HA 0.436 4.896 4.460 -0.000 0.000 0.326 210 C C 0.844 175.932 174.990 0.162 0.000 1.258 210 C CA -0.303 58.777 59.018 0.103 0.000 1.676 210 C CB -0.514 27.294 27.740 0.114 0.000 2.314 210 C HN 0.115 nan 8.230 nan 0.000 0.509 214 E N 0.456 120.678 120.200 0.037 0.000 2.272 214 E HA 0.574 4.924 4.350 -0.000 0.000 0.269 214 E C -1.321 175.297 176.600 0.030 0.000 0.877 214 E CA -0.899 55.510 56.400 0.015 0.000 0.755 214 E CB 3.131 32.834 29.700 0.005 0.000 1.192 214 E HN -0.085 nan 8.360 nan 0.000 0.422 215 L N 2.115 123.352 121.223 0.024 0.000 2.343 215 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 215 L C -1.226 175.675 176.870 0.051 0.000 0.996 215 L CA -0.136 54.744 54.840 0.067 0.000 0.831 215 L CB 1.277 43.377 42.059 0.068 0.000 1.232 215 L HN 0.488 nan 8.230 nan 0.000 0.413 216 E N 5.127 125.366 120.200 0.066 0.000 2.199 216 E HA 0.588 4.938 4.350 -0.000 0.000 0.265 216 E C -1.292 175.370 176.600 0.103 0.000 0.882 216 E CA -0.735 55.694 56.400 0.047 0.000 0.759 216 E CB 1.723 31.424 29.700 0.002 0.000 1.148 216 E HN 0.760 nan 8.360 nan 0.000 0.412 217 C N 1.091 120.448 119.300 0.096 0.000 2.698 217 C HA 0.671 5.131 4.460 -0.000 0.000 0.309 217 C C -0.782 174.245 174.990 0.063 0.000 1.186 217 C CA -1.117 57.975 59.018 0.124 0.000 1.474 217 C CB 0.898 28.717 27.740 0.131 0.000 2.020 217 C HN 0.687 nan 8.230 nan 0.000 0.474 218 K N 2.828 123.263 120.400 0.058 0.000 2.502 218 K HA 0.684 5.004 4.320 -0.000 0.000 0.254 218 K C -1.247 175.369 176.600 0.027 0.000 0.947 218 K CA -0.265 56.040 56.287 0.031 0.000 0.834 218 K CB 1.692 34.203 32.500 0.019 0.000 1.112 218 K HN 0.721 nan 8.250 nan 0.000 0.427 219 I N 2.180 122.760 120.570 0.016 0.000 2.389 219 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 219 I C -0.352 175.767 176.117 0.003 0.000 0.999 219 I CA -0.820 60.484 61.300 0.008 0.000 1.129 219 I CB 1.920 39.921 38.000 0.001 0.000 1.288 219 I HN 0.591 nan 8.210 nan 0.000 0.444 220 A N 5.104 127.925 122.820 0.001 0.000 2.399 220 A HA 0.838 5.158 4.320 -0.000 0.000 0.327 220 A C 0.409 177.991 177.584 -0.004 0.000 1.367 220 A CA 0.243 52.279 52.037 -0.001 0.000 0.842 220 A CB 0.415 19.414 19.000 -0.002 0.000 1.142 220 A HN 1.074 nan 8.150 nan 0.000 0.495 221 G N 0.856 109.654 108.800 -0.005 0.000 2.433 221 G HA2 0.073 4.033 3.960 -0.000 0.000 0.211 221 G HA3 0.073 4.033 3.960 -0.000 0.000 0.211 221 G C -0.129 174.766 174.900 -0.008 0.000 1.214 221 G CA 0.005 45.101 45.100 -0.006 0.000 1.271 221 G HN 1.344 nan 8.290 nan 0.000 0.503 222 S N 0.573 116.267 115.700 -0.011 0.000 2.561 222 S HA 0.726 5.196 4.470 -0.000 0.000 0.303 222 S C 0.024 174.611 174.600 -0.022 0.000 1.110 222 S CA 0.176 58.367 58.200 -0.014 0.000 1.034 222 S CB 1.533 64.725 63.200 -0.014 0.000 1.010 222 S HN 1.703 nan 8.310 nan 0.000 0.482 223 G N 1.233 110.017 108.800 -0.026 0.000 2.617 223 G HA2 0.586 4.546 3.960 -0.000 0.000 0.306 223 G HA3 0.586 4.546 3.960 -0.000 0.000 0.306 223 G C -1.963 172.906 174.900 -0.052 0.000 1.360 223 G CA -0.466 44.609 45.100 -0.042 0.000 0.983 223 G HN 0.503 nan 8.290 nan 0.000 0.496 224 D N 1.967 122.321 120.400 -0.076 0.000 2.469 224 D HA 0.429 5.069 4.640 -0.000 0.000 0.251 224 D C -0.573 175.643 176.300 -0.139 0.000 1.173 224 D CA -0.311 53.638 54.000 -0.085 0.000 0.882 224 D CB 1.092 41.850 40.800 -0.070 0.000 1.129 224 D HN 0.244 nan 8.370 nan 0.000 0.549 225 I N 2.663 123.144 120.570 -0.148 0.000 2.465 225 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 225 I C -0.031 175.941 176.117 -0.242 0.000 1.014 225 I CA -0.691 60.476 61.300 -0.221 0.000 1.093 225 I CB 1.973 39.852 38.000 -0.203 0.000 1.267 225 I HN 0.174 nan 8.210 nan 0.000 0.431 226 E N 5.244 125.209 120.200 -0.393 0.000 2.234 226 E HA 0.807 5.157 4.350 -0.000 0.000 0.266 226 E C -1.171 175.087 176.600 -0.570 0.000 0.877 226 E CA -0.751 55.222 56.400 -0.711 0.000 0.758 226 E CB 2.750 31.666 29.700 -1.306 0.000 1.170 226 E HN 0.691 nan 8.360 nan 0.000 0.415 227 A N 2.426 125.090 122.820 -0.258 0.000 2.608 227 A HA 0.513 4.833 4.320 -0.000 0.000 0.292 227 A C -2.002 175.810 177.584 0.380 0.000 1.066 227 A CA -0.748 51.341 52.037 0.087 0.000 0.676 227 A CB 0.907 19.946 19.000 0.066 0.000 1.277 227 A HN 0.560 nan 8.150 nan 0.000 0.413 228 F N 2.199 122.303 119.950 0.256 0.000 2.371 228 F HA 0.599 5.126 4.527 0.000 0.000 0.363 228 F C -0.483 175.414 175.800 0.163 0.000 1.122 228 F CA -0.167 57.978 58.000 0.242 0.000 1.129 228 F CB 1.028 40.148 39.000 0.199 0.000 1.173 228 F HN 0.372 nan 8.300 nan 0.000 0.489 229 V N 7.135 126.986 119.914 -0.105 0.000 2.628 229 V HA 0.308 4.428 4.120 -0.000 0.000 0.306 229 V C 0.257 176.248 176.094 -0.173 0.000 1.045 229 V CA -0.525 61.737 62.300 -0.064 0.000 0.905 229 V CB 1.552 33.306 31.823 -0.115 0.000 0.997 229 V HN 0.703 nan 8.190 nan 0.000 0.436 230 V N 2.105 122.003 119.914 -0.027 0.000 2.690 230 V HA 0.086 4.206 4.120 -0.000 0.000 0.240 230 V C 1.351 177.425 176.094 -0.032 0.000 1.078 230 V CA 0.922 63.219 62.300 -0.004 0.000 1.102 230 V CB -0.031 31.858 31.823 0.109 0.000 0.800 230 V HN 0.868 nan 8.190 nan 0.000 0.479 231 N N -0.204 118.480 118.700 -0.027 0.000 2.646 231 N HA 0.201 4.941 4.740 -0.000 0.000 0.214 231 N C 0.316 175.789 175.510 -0.062 0.000 1.042 231 N CA 0.510 53.540 53.050 -0.032 0.000 0.925 231 N CB 0.604 39.088 38.487 -0.005 0.000 1.383 231 N HN 0.394 nan 8.380 nan 0.000 0.439 232 K N 0.491 120.853 120.400 -0.063 0.000 2.464 232 K HA 0.571 4.891 4.320 -0.000 0.000 0.253 232 K C -1.011 175.536 176.600 -0.089 0.000 0.933 232 K CA -0.382 55.861 56.287 -0.072 0.000 0.801 232 K CB 2.876 35.353 32.500 -0.039 0.000 1.271 232 K HN -0.093 nan 8.250 nan 0.000 0.430 233 I N 2.271 122.775 120.570 -0.111 0.000 2.498 233 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 233 I C -0.905 175.179 176.117 -0.056 0.000 1.032 233 I CA -0.825 60.415 61.300 -0.100 0.000 1.073 233 I CB 2.004 39.894 38.000 -0.183 0.000 1.251 233 I HN 0.362 nan 8.210 nan 0.000 0.426 234 K N 5.070 125.456 120.400 -0.024 0.000 2.471 234 K HA 0.826 5.146 4.320 -0.000 0.000 0.252 234 K C -1.213 175.390 176.600 0.005 0.000 0.938 234 K CA -0.627 55.653 56.287 -0.010 0.000 0.796 234 K CB 2.703 35.198 32.500 -0.007 0.000 1.161 234 K HN 0.672 nan 8.250 nan 0.000 0.425 235 A N 3.245 126.068 122.820 0.006 0.000 2.375 235 A HA 0.378 4.698 4.320 -0.000 0.000 0.295 235 A C -1.197 176.393 177.584 0.011 0.000 1.066 235 A CA -0.753 51.293 52.037 0.014 0.000 0.722 235 A CB 0.887 19.897 19.000 0.016 0.000 1.206 235 A HN 0.732 nan 8.150 nan 0.000 0.435 236 E N 2.309 122.516 120.200 0.012 0.000 2.145 236 E HA 0.533 4.883 4.350 -0.000 0.000 0.270 236 E C -1.201 175.404 176.600 0.008 0.000 0.906 236 E CA -0.294 56.111 56.400 0.008 0.000 0.761 236 E CB 2.003 31.706 29.700 0.006 0.000 1.116 236 E HN 0.611 nan 8.360 nan 0.000 0.408 237 I N 1.958 122.532 120.570 0.006 0.000 2.418 237 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 237 I C -0.366 175.752 176.117 0.003 0.000 1.008 237 I CA -0.785 60.518 61.300 0.005 0.000 1.104 237 I CB 1.838 39.841 38.000 0.005 0.000 1.264 237 I HN 0.486 nan 8.210 nan 0.000 0.438 238 A N 5.102 127.922 122.820 0.001 0.000 2.644 238 A HA 0.838 5.158 4.320 -0.000 0.000 0.343 238 A C 0.385 177.968 177.584 -0.001 0.000 1.324 238 A CA 0.219 52.256 52.037 0.000 0.000 0.846 238 A CB 0.187 19.187 19.000 -0.000 0.000 1.128 238 A HN 1.063 nan 8.150 nan 0.000 0.484 239 G N 0.272 109.071 108.800 -0.001 0.000 2.013 239 G HA2 0.180 4.140 3.960 -0.000 0.000 0.076 239 G HA3 0.180 4.140 3.960 -0.000 0.000 0.076 239 G C -0.299 174.599 174.900 -0.002 0.000 1.053 239 G CA 0.080 45.178 45.100 -0.002 0.000 1.230 239 G HN 1.106 nan 8.290 nan 0.000 0.431 240 S N 0.272 115.969 115.700 -0.004 0.000 2.532 240 S HA 0.766 5.236 4.470 -0.000 0.000 0.299 240 S C -0.070 174.527 174.600 -0.006 0.000 1.105 240 S CA 0.152 58.350 58.200 -0.004 0.000 1.018 240 S CB 1.603 64.800 63.200 -0.005 0.000 1.021 240 S HN 1.780 nan 8.310 nan 0.000 0.483 241 G N 0.773 109.570 108.800 -0.004 0.000 2.740 241 G HA2 0.558 4.518 3.960 -0.000 0.000 0.296 241 G HA3 0.558 4.518 3.960 -0.000 0.000 0.296 241 G C -1.391 173.507 174.900 -0.003 0.000 1.439 241 G CA -0.480 44.616 45.100 -0.007 0.000 1.066 241 G HN 0.585 nan 8.290 nan 0.000 0.527 242 S N 0.880 116.574 115.700 -0.011 0.000 2.605 242 S HA 0.617 5.087 4.470 -0.000 0.000 0.308 242 S C -0.772 173.823 174.600 -0.008 0.000 1.113 242 S CA -0.508 57.690 58.200 -0.004 0.000 1.049 242 S CB 1.436 64.631 63.200 -0.008 0.000 1.001 242 S HN 0.706 nan 8.310 nan 0.000 0.480 243 V N 6.653 126.580 119.914 0.023 0.000 2.326 243 V HA 0.439 4.559 4.120 -0.000 0.000 0.281 243 V C -0.305 175.849 176.094 0.100 0.000 1.015 243 V CA -0.686 61.641 62.300 0.044 0.000 0.823 243 V CB 1.198 33.064 31.823 0.071 0.000 1.009 243 V HN 0.790 nan 8.190 nan 0.000 0.436 244 K N 5.271 125.713 120.400 0.070 0.000 2.183 244 K HA 0.660 4.980 4.320 -0.000 0.000 0.274 244 K C -1.054 175.700 176.600 0.257 0.000 1.009 244 K CA -0.583 55.778 56.287 0.123 0.000 0.888 244 K CB 1.818 34.416 32.500 0.164 0.000 1.078 244 K HN 0.719 nan 8.250 nan 0.000 0.459 245 Y N -0.588 119.828 120.300 0.192 0.000 2.553 245 Y HA 0.563 5.113 4.550 -0.000 0.000 0.347 245 Y C -0.933 175.046 175.900 0.133 0.000 1.019 245 Y CA -1.319 56.896 58.100 0.192 0.000 1.032 245 Y CB 1.357 39.843 38.460 0.044 0.000 1.284 245 Y HN 0.291 nan 8.280 nan 0.000 0.466 246 K N 1.521 122.087 120.400 0.277 0.000 2.258 246 K HA 0.780 5.100 4.320 -0.000 0.000 0.236 246 K C -0.226 176.172 176.600 -0.335 0.000 1.008 246 K CA -0.562 55.714 56.287 -0.018 0.000 0.869 246 K CB 1.828 34.372 32.500 0.074 0.000 1.171 246 K HN 1.238 nan 8.250 nan 0.000 0.447 247 G N 0.648 109.155 108.800 -0.487 0.000 2.627 247 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.214 247 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.214 247 G C -1.242 173.600 174.900 -0.097 0.000 1.331 247 G CA -0.617 44.148 45.100 -0.558 0.000 0.891 247 G HN 0.649 nan 8.290 nan 0.000 0.539 248 D N 1.457 121.810 120.400 -0.077 0.000 2.945 248 D HA 0.291 4.931 4.640 -0.000 0.000 0.340 248 D C -2.435 173.845 176.300 -0.033 0.000 1.240 248 D CA -0.530 53.478 54.000 0.014 0.000 0.749 248 D CB 1.481 42.294 40.800 0.021 0.000 1.217 248 D HN 0.339 nan 8.370 nan 0.000 0.514 249 P HA 0.069 nan 4.420 nan 0.000 0.268 249 P C 0.530 177.773 177.300 -0.095 0.000 1.205 249 P CA -0.009 63.009 63.100 -0.137 0.000 0.771 249 P CB 1.620 33.165 31.700 -0.259 0.000 0.858 250 Q N 0.414 120.179 119.800 -0.059 0.000 2.378 250 Q HA 0.060 4.400 4.340 -0.000 0.000 0.216 250 Q C -0.049 175.928 176.000 -0.038 0.000 0.892 250 Q CA 0.673 56.457 55.803 -0.033 0.000 0.931 250 Q CB 0.213 28.942 28.738 -0.014 0.000 1.086 250 Q HN 0.508 nan 8.270 nan 0.000 0.528 251 D N 0.912 121.280 120.400 -0.054 0.000 2.485 251 D HA 0.317 4.957 4.640 -0.000 0.000 0.229 251 D C -0.923 175.336 176.300 -0.068 0.000 1.101 251 D CA -0.187 53.785 54.000 -0.047 0.000 0.906 251 D CB -0.055 40.724 40.800 -0.036 0.000 1.019 251 D HN -0.007 nan 8.370 nan 0.000 0.516 252 I N 3.209 123.744 120.570 -0.059 0.000 2.410 252 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 252 I C -0.015 176.084 176.117 -0.030 0.000 1.009 252 I CA -0.651 60.609 61.300 -0.066 0.000 1.111 252 I CB 1.556 39.511 38.000 -0.076 0.000 1.262 252 I HN 0.112 nan 8.210 nan 0.000 0.443 253 Q N 6.467 126.251 119.800 -0.026 0.000 2.399 253 Q HA 0.724 5.064 4.340 -0.000 0.000 0.276 253 Q C -1.158 174.839 176.000 -0.006 0.000 1.098 253 Q CA -1.159 54.636 55.803 -0.012 0.000 0.827 253 Q CB 3.406 32.137 28.738 -0.012 0.000 1.386 253 Q HN 0.579 nan 8.270 nan 0.000 0.443 254 K N -0.165 120.235 120.400 0.000 0.000 2.578 254 K HA 0.534 4.854 4.320 -0.000 0.000 0.269 254 K C -1.649 174.954 176.600 0.004 0.000 0.941 254 K CA -1.025 55.264 56.287 0.004 0.000 0.847 254 K CB 1.837 34.343 32.500 0.010 0.000 1.397 254 K HN 0.284 nan 8.250 nan 0.000 0.422 255 K N 1.768 122.171 120.400 0.004 0.000 2.324 255 K HA 0.650 4.970 4.320 -0.000 0.000 0.253 255 K C -1.072 175.531 176.600 0.005 0.000 0.932 255 K CA -0.988 55.301 56.287 0.004 0.000 0.799 255 K CB 2.349 34.850 32.500 0.002 0.000 1.154 255 K HN 0.429 nan 8.250 nan 0.000 0.425 259 S N 0.164 115.865 115.700 0.002 0.000 2.733 259 S HA 0.718 5.188 4.470 -0.000 0.000 0.294 259 S C -0.233 174.369 174.600 0.004 0.000 1.149 259 S CA 0.019 58.221 58.200 0.003 0.000 1.034 259 S CB 1.400 64.602 63.200 0.002 0.000 1.015 259 S HN 1.288 nan 8.310 nan 0.000 0.486 260 G N 1.660 110.464 108.800 0.007 0.000 2.571 260 G HA2 0.728 4.688 3.960 -0.000 0.000 0.304 260 G HA3 0.728 4.688 3.960 -0.000 0.000 0.304 260 G C -1.555 173.353 174.900 0.015 0.000 1.314 260 G CA -0.726 44.380 45.100 0.010 0.000 0.975 260 G HN 0.508 nan 8.290 nan 0.000 0.485 261 K N 1.734 122.146 120.400 0.020 0.000 2.615 261 K HA 0.459 4.779 4.320 -0.000 0.000 0.249 261 K C -1.327 175.301 176.600 0.046 0.000 0.977 261 K CA -0.654 55.649 56.287 0.027 0.000 0.833 261 K CB 1.561 34.072 32.500 0.018 0.000 1.208 261 K HN 0.402 nan 8.250 nan 0.000 0.443 262 I N 3.721 124.333 120.570 0.070 0.000 2.328 262 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 262 I C -0.424 175.783 176.117 0.151 0.000 1.012 262 I CA -0.489 60.890 61.300 0.133 0.000 1.195 262 I CB 1.577 39.662 38.000 0.142 0.000 1.350 262 I HN 0.610 nan 8.210 nan 0.000 0.464 263 E N 7.211 127.470 120.200 0.099 0.000 2.272 263 E HA 0.323 4.673 4.350 -0.000 0.000 0.269 263 E C -1.232 175.103 176.600 -0.441 0.000 0.877 263 E CA -0.924 55.434 56.400 -0.069 0.000 0.755 263 E CB 2.306 31.977 29.700 -0.048 0.000 1.192 263 E HN 0.439 nan 8.360 nan 0.000 0.422 264 K N 3.612 123.630 120.400 -0.637 0.000 2.227 264 K HA 0.206 4.526 4.320 -0.000 0.000 0.280 264 K C 0.578 176.925 176.600 -0.422 0.000 1.041 264 K CA -0.243 55.463 56.287 -0.968 0.000 0.905 264 K CB 1.166 33.245 32.500 -0.701 0.000 1.068 264 K HN 0.444 nan 8.250 nan 0.000 0.470 265 V N -0.302 119.407 119.914 -0.342 0.000 3.212 265 V HA 0.244 4.364 4.120 -0.000 0.000 0.244 265 V C 0.633 176.620 176.094 -0.178 0.000 1.151 265 V CA 1.191 63.374 62.300 -0.194 0.000 1.119 265 V CB -1.085 30.656 31.823 -0.137 0.000 0.838 265 V HN 1.056 nan 8.190 nan 0.000 0.470 266 E N 0.000 120.086 120.200 -0.190 0.000 2.725 266 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 266 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 266 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440