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 1nve_1_C DATA FIRST_RESID 4 DATA SEQUENCE PTKISILGRE SIIADFGLWR NYVAKDLISD CSSTTYVLVT DTNIGSIYTP DATA SEQUENCE SFEEAFRKRA AEITPSPRLL IYNRPPGEVS KSRQTKADIE DWMLSQNPPC DATA SEQUENCE GRDTVVIALG GGVIGDLTGF VASTYMRGVR YVQVPTTLLA MVDSSIGGKT DATA SEQUENCE AIDTPLGKNL IGAIWQPTKI YIDLEFLETL PVREFINGMA EVIKTAAISS DATA SEQUENCE EEEFTALEEN AETILKAVRR EVTPGEHRFE GTEEILKARI LASARHKAYV DATA SEQUENCE VSADEREGGL RNLLNWGHSI GHAIEAILTP QILHGECVAI GMVKEAELAR DATA SEQUENCE HLGILKGVAV SRIVKCLAAY GLPTSLKDAR IRKLTAGKHC SVDQLMFNMX DATA SEQUENCE XXXXXXXXXX XXVLLSAIGT PYETRASVVA NEDIRVVLAP 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.289 177.300 -0.018 0.000 1.155 4 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 4 P CB 0.000 31.642 31.700 -0.097 0.000 0.726 5 T N 2.570 117.108 114.554 -0.026 0.000 2.884 5 T HA 0.375 4.725 4.350 0.001 0.000 0.298 5 T C 0.038 174.723 174.700 -0.026 0.000 0.998 5 T CA -0.216 61.874 62.100 -0.017 0.000 1.124 5 T CB 0.984 69.841 68.868 -0.018 0.000 0.931 5 T HN 0.253 nan 8.240 nan 0.000 0.531 6 K N 2.791 123.183 120.400 -0.013 0.000 2.270 6 K HA 0.660 4.981 4.320 0.001 0.000 0.255 6 K C -0.840 175.749 176.600 -0.018 0.000 0.936 6 K CA -0.651 55.626 56.287 -0.016 0.000 0.809 6 K CB 1.943 34.444 32.500 0.001 0.000 1.131 6 K HN 0.487 nan 8.250 nan 0.000 0.427 7 I N 1.517 122.069 120.570 -0.030 0.000 2.534 7 I HA 0.164 4.335 4.170 0.001 0.000 0.288 7 I C -0.428 175.667 176.117 -0.036 0.000 1.077 7 I CA -0.659 60.625 61.300 -0.026 0.000 1.051 7 I CB 2.291 40.277 38.000 -0.025 0.000 1.234 7 I HN 0.500 nan 8.210 nan 0.000 0.425 8 S N 6.246 121.930 115.700 -0.027 0.000 2.601 8 S HA 0.614 5.084 4.470 0.001 0.000 0.271 8 S C -0.239 174.335 174.600 -0.045 0.000 1.305 8 S CA -0.297 57.880 58.200 -0.037 0.000 1.022 8 S CB 0.962 64.147 63.200 -0.026 0.000 0.940 8 S HN 0.348 nan 8.310 nan 0.000 0.525 9 I N 2.306 122.838 120.570 -0.063 0.000 2.468 9 I HA 0.281 4.451 4.170 0.001 0.000 0.285 9 I C -0.619 175.449 176.117 -0.081 0.000 1.039 9 I CA -0.551 60.705 61.300 -0.074 0.000 1.074 9 I CB 1.251 39.198 38.000 -0.088 0.000 1.228 9 I HN 0.579 nan 8.210 nan 0.000 0.436 10 L N 6.736 127.910 121.223 -0.083 0.000 3.533 10 L HA -0.225 4.116 4.340 0.001 0.000 0.477 10 L C 1.052 177.881 176.870 -0.068 0.000 1.306 10 L CA 0.724 55.514 54.840 -0.082 0.000 0.850 10 L CB -1.506 40.502 42.059 -0.085 0.000 1.654 10 L HN 1.148 nan 8.230 nan 0.000 0.863 11 G N -0.305 108.460 108.800 -0.058 0.000 2.198 11 G HA2 -0.317 3.644 3.960 0.001 0.000 0.260 11 G HA3 -0.317 3.644 3.960 0.001 0.000 0.260 11 G C 0.184 175.059 174.900 -0.042 0.000 1.025 11 G CA 0.700 45.774 45.100 -0.044 0.000 0.769 11 G HN 0.614 nan 8.290 nan 0.000 0.507 12 R N -0.047 120.424 120.500 -0.048 0.000 2.629 12 R HA 0.258 4.598 4.340 0.001 0.000 0.266 12 R C -0.672 175.597 176.300 -0.052 0.000 1.051 12 R CA -0.663 55.409 56.100 -0.047 0.000 0.895 12 R CB 0.826 31.092 30.300 -0.057 0.000 1.246 12 R HN 0.321 nan 8.270 nan 0.000 0.459 13 E N 1.130 121.305 120.200 -0.042 0.000 2.480 13 E HA 0.005 4.356 4.350 0.001 0.000 0.258 13 E C -0.072 176.484 176.600 -0.074 0.000 0.984 13 E CA 0.481 56.854 56.400 -0.045 0.000 0.930 13 E CB 0.994 30.680 29.700 -0.023 0.000 0.936 13 E HN 0.564 nan 8.360 nan 0.000 0.466 14 S N 3.021 118.663 115.700 -0.096 0.000 2.874 14 S HA 0.157 4.627 4.470 0.001 0.000 0.271 14 S C 0.173 174.662 174.600 -0.186 0.000 1.061 14 S CA -0.341 57.770 58.200 -0.148 0.000 1.029 14 S CB 0.596 63.709 63.200 -0.145 0.000 0.925 14 S HN 0.411 nan 8.310 nan 0.000 0.459 15 I N 4.073 124.562 120.570 -0.135 0.000 2.331 15 I HA 0.434 4.605 4.170 0.001 0.000 0.292 15 I C -1.046 175.009 176.117 -0.103 0.000 0.998 15 I CA -0.634 60.586 61.300 -0.132 0.000 1.267 15 I CB 1.563 39.508 38.000 -0.091 0.000 1.386 15 I HN 0.232 nan 8.210 nan 0.000 0.476 16 I N 5.818 126.323 120.570 -0.108 0.000 2.439 16 I HA 0.555 4.726 4.170 0.001 0.000 0.285 16 I C -0.047 176.036 176.117 -0.057 0.000 1.021 16 I CA -0.656 60.606 61.300 -0.064 0.000 1.091 16 I CB 1.274 39.271 38.000 -0.005 0.000 1.242 16 I HN 0.521 nan 8.210 nan 0.000 0.439 17 A N 4.522 127.295 122.820 -0.079 0.000 2.343 17 A HA 0.859 5.180 4.320 0.001 0.000 0.316 17 A C -0.906 176.611 177.584 -0.111 0.000 1.104 17 A CA -0.222 51.760 52.037 -0.092 0.000 0.768 17 A CB 1.735 20.682 19.000 -0.087 0.000 1.213 17 A HN 0.761 nan 8.150 nan 0.000 0.456 18 D N 0.095 120.405 120.400 -0.149 0.000 2.926 18 D HA 0.358 4.999 4.640 0.001 0.000 0.282 18 D C -1.650 174.545 176.300 -0.175 0.000 1.201 18 D CA -0.416 53.515 54.000 -0.114 0.000 0.735 18 D CB 0.480 41.243 40.800 -0.062 0.000 1.257 18 D HN 0.310 nan 8.370 nan 0.000 0.428 19 F N 1.201 121.113 119.950 -0.064 0.000 2.424 19 F HA 0.489 5.017 4.527 0.001 0.000 0.356 19 F C 1.727 177.480 175.800 -0.080 0.000 1.110 19 F CA 1.248 59.199 58.000 -0.082 0.000 1.161 19 F CB 1.595 40.539 39.000 -0.092 0.000 1.115 19 F HN 0.628 nan 8.300 nan 0.000 0.507 20 G N 2.790 111.619 108.800 0.049 0.000 2.176 20 G HA2 -0.285 3.676 3.960 0.001 0.000 0.232 20 G HA3 -0.285 3.676 3.960 0.001 0.000 0.232 20 G C 1.124 176.053 174.900 0.049 0.000 0.986 20 G CA 0.206 45.335 45.100 0.048 0.000 0.643 20 G HN 0.650 nan 8.290 nan 0.000 0.522 21 L N -0.751 120.478 121.223 0.010 0.000 2.021 21 L HA -0.150 4.190 4.340 0.001 0.000 0.215 21 L C 2.675 179.615 176.870 0.117 0.000 1.074 21 L CA 2.548 57.401 54.840 0.022 0.000 0.760 21 L CB -0.401 41.630 42.059 -0.047 0.000 0.889 21 L HN 0.607 nan 8.230 nan 0.000 0.433 22 W N 1.234 122.474 121.300 -0.101 0.000 2.355 22 W HA -0.245 4.416 4.660 0.001 0.000 0.309 22 W C 2.706 179.263 176.519 0.064 0.000 1.206 22 W CA 1.568 58.879 57.345 -0.056 0.000 1.284 22 W CB -0.169 29.159 29.460 -0.220 0.000 1.145 22 W HN 0.111 nan 8.180 nan 0.000 0.502 23 R N 0.736 121.300 120.500 0.107 0.000 2.091 23 R HA -0.164 4.177 4.340 0.001 0.000 0.238 23 R C 0.282 176.594 176.300 0.020 0.000 1.136 23 R CA 2.014 58.159 56.100 0.076 0.000 0.959 23 R CB -0.409 29.967 30.300 0.126 0.000 0.856 23 R HN 0.328 nan 8.270 nan 0.000 0.437 24 N N -2.718 116.012 118.700 0.051 0.000 2.722 24 N HA 0.065 4.805 4.740 0.001 0.000 0.242 24 N C -1.206 174.392 175.510 0.145 0.000 1.398 24 N CA -0.369 52.712 53.050 0.052 0.000 0.755 24 N CB 1.065 39.586 38.487 0.058 0.000 1.268 24 N HN 0.125 nan 8.380 nan 0.000 0.522 25 Y N 0.447 120.702 120.300 -0.075 0.000 2.782 25 Y HA -0.075 4.476 4.550 0.001 0.000 0.252 25 Y C 0.966 176.790 175.900 -0.125 0.000 0.925 25 Y CA 0.379 58.439 58.100 -0.067 0.000 1.342 25 Y CB -0.402 38.044 38.460 -0.023 0.000 1.335 25 Y HN 0.006 nan 8.280 nan 0.000 0.466 26 V N 2.151 122.118 119.914 0.088 0.000 2.250 26 V HA -0.384 3.737 4.120 0.001 0.000 0.250 26 V C 2.606 178.667 176.094 -0.055 0.000 1.060 26 V CA 2.790 64.965 62.300 -0.209 0.000 1.030 26 V CB -1.605 30.004 31.823 -0.356 0.000 0.643 26 V HN 0.597 nan 8.190 nan 0.000 0.445 27 A N -0.177 122.687 122.820 0.074 0.000 1.859 27 A HA -0.332 3.989 4.320 0.001 0.000 0.217 27 A C 2.380 179.850 177.584 -0.190 0.000 1.198 27 A CA 2.556 54.562 52.037 -0.051 0.000 0.629 27 A CB -0.649 18.136 19.000 -0.357 0.000 0.830 27 A HN 0.542 nan 8.150 nan 0.000 0.446 28 K N -0.483 119.783 120.400 -0.223 0.000 2.032 28 K HA -0.262 4.059 4.320 0.001 0.000 0.209 28 K C 1.801 178.283 176.600 -0.196 0.000 1.048 28 K CA 2.174 58.317 56.287 -0.240 0.000 0.927 28 K CB -0.398 31.942 32.500 -0.266 0.000 0.712 28 K HN 0.476 nan 8.250 nan 0.000 0.441 29 D N 0.384 120.655 120.400 -0.216 0.000 2.104 29 D HA -0.154 4.487 4.640 0.001 0.000 0.194 29 D C 2.157 178.509 176.300 0.087 0.000 0.994 29 D CA 1.242 55.195 54.000 -0.079 0.000 0.830 29 D CB 0.030 40.861 40.800 0.052 0.000 0.959 29 D HN 0.191 nan 8.370 nan 0.000 0.452 30 L N 0.263 121.560 121.223 0.123 0.000 1.971 30 L HA -0.203 4.138 4.340 0.001 0.000 0.215 30 L C 2.596 179.587 176.870 0.202 0.000 1.072 30 L CA 1.091 56.073 54.840 0.237 0.000 0.758 30 L CB -0.534 41.656 42.059 0.217 0.000 0.889 30 L HN 0.227 nan 8.230 nan 0.000 0.433 31 I N -0.955 119.613 120.570 -0.003 0.000 2.335 31 I HA -0.326 3.844 4.170 0.001 0.000 0.251 31 I C 2.796 178.950 176.117 0.062 0.000 1.129 31 I CA 1.434 62.745 61.300 0.018 0.000 1.402 31 I CB -0.260 37.624 38.000 -0.193 0.000 1.069 31 I HN 0.312 nan 8.210 nan 0.000 0.424 32 S N 0.818 116.531 115.700 0.021 0.000 2.327 32 S HA -0.154 4.317 4.470 0.001 0.000 0.213 32 S C 1.493 176.130 174.600 0.061 0.000 1.032 32 S CA 1.559 59.770 58.200 0.018 0.000 0.960 32 S CB -0.130 63.054 63.200 -0.027 0.000 0.900 32 S HN 0.353 nan 8.310 nan 0.000 0.469 33 D N -0.393 120.059 120.400 0.087 0.000 2.347 33 D HA 0.195 4.836 4.640 0.001 0.000 0.213 33 D C 0.074 176.450 176.300 0.127 0.000 0.985 33 D CA 0.400 54.460 54.000 0.099 0.000 0.879 33 D CB 0.158 41.024 40.800 0.109 0.000 0.919 33 D HN 0.283 nan 8.370 nan 0.000 0.526 34 C N 0.881 120.293 119.300 0.186 0.000 3.163 34 C HA 0.365 4.825 4.460 0.001 0.000 0.228 34 C C 0.429 175.568 174.990 0.248 0.000 1.593 34 C CA -1.196 57.950 59.018 0.214 0.000 1.489 34 C CB -1.132 26.786 27.740 0.297 0.000 2.294 34 C HN 0.123 nan 8.230 nan 0.000 0.508 35 S N 1.940 117.743 115.700 0.173 0.000 2.575 35 S HA 0.308 4.778 4.470 0.001 0.000 0.295 35 S C 0.138 174.797 174.600 0.099 0.000 1.267 35 S CA 0.955 59.251 58.200 0.161 0.000 1.074 35 S CB 0.203 63.460 63.200 0.095 0.000 0.829 35 S HN 0.852 nan 8.310 nan 0.000 0.497 36 S N 2.311 118.072 115.700 0.102 0.000 2.611 36 S HA 0.522 4.993 4.470 0.001 0.000 0.268 36 S C 0.592 175.215 174.600 0.038 0.000 1.156 36 S CA 0.016 58.179 58.200 -0.062 0.000 0.817 36 S CB 0.922 63.882 63.200 -0.400 0.000 1.122 36 S HN 0.923 nan 8.310 nan 0.000 0.466 37 T N -0.730 113.826 114.554 0.003 0.000 3.037 37 T HA 0.332 4.682 4.350 0.001 0.000 0.251 37 T C 0.384 175.143 174.700 0.098 0.000 1.079 37 T CA 0.317 62.465 62.100 0.080 0.000 1.067 37 T CB -0.116 68.781 68.868 0.048 0.000 0.948 37 T HN 0.553 nan 8.240 nan 0.000 0.496 38 T N 1.572 116.102 114.554 -0.039 0.000 2.881 38 T HA 0.567 4.918 4.350 0.001 0.000 0.290 38 T C -1.931 172.646 174.700 -0.206 0.000 1.000 38 T CA -0.509 61.577 62.100 -0.022 0.000 0.978 38 T CB 1.351 70.191 68.868 -0.047 0.000 0.997 38 T HN 0.190 nan 8.240 nan 0.000 0.443 39 Y N 1.308 121.661 120.300 0.089 0.000 2.326 39 Y HA 0.521 5.072 4.550 0.001 0.000 0.329 39 Y C -0.252 175.681 175.900 0.055 0.000 0.973 39 Y CA -1.016 57.141 58.100 0.096 0.000 1.162 39 Y CB 1.496 40.032 38.460 0.127 0.000 1.147 39 Y HN 0.341 nan 8.280 nan 0.000 0.456 40 V N 5.761 125.785 119.914 0.184 0.000 2.333 40 V HA 0.259 4.380 4.120 0.001 0.000 0.274 40 V C -0.530 175.713 176.094 0.249 0.000 1.028 40 V CA -0.662 61.766 62.300 0.213 0.000 0.851 40 V CB 1.157 33.065 31.823 0.141 0.000 1.000 40 V HN 0.513 nan 8.190 nan 0.000 0.456 41 L N 7.749 129.134 121.223 0.271 0.000 2.275 41 L HA 0.686 5.026 4.340 0.001 0.000 0.288 41 L C -0.380 176.599 176.870 0.182 0.000 1.046 41 L CA 0.342 55.318 54.840 0.227 0.000 0.805 41 L CB 1.512 43.719 42.059 0.247 0.000 1.193 41 L HN 0.407 nan 8.230 nan 0.000 0.426 42 V N 4.783 124.769 119.914 0.121 0.000 2.604 42 V HA 0.863 4.983 4.120 0.001 0.000 0.305 42 V C 0.026 176.143 176.094 0.038 0.000 1.043 42 V CA -0.241 62.104 62.300 0.075 0.000 0.888 42 V CB 1.614 33.450 31.823 0.021 0.000 0.995 42 V HN 0.964 nan 8.190 nan 0.000 0.429 43 T N 1.859 116.436 114.554 0.037 0.000 2.654 43 T HA 0.373 4.723 4.350 0.001 0.000 0.303 43 T C -2.271 172.433 174.700 0.006 0.000 1.656 43 T CA -0.372 61.725 62.100 -0.006 0.000 0.971 43 T CB 1.773 70.624 68.868 -0.028 0.000 1.811 43 T HN 0.962 nan 8.240 nan 0.000 0.483 44 D N -0.561 119.832 120.400 -0.011 0.000 2.392 44 D HA 0.393 5.033 4.640 0.001 0.000 0.246 44 D C 1.604 177.899 176.300 -0.008 0.000 1.013 44 D CA 0.307 54.302 54.000 -0.009 0.000 0.993 44 D CB 0.685 41.480 40.800 -0.009 0.000 1.219 44 D HN 0.635 nan 8.370 nan 0.000 0.538 45 T N -1.114 113.430 114.554 -0.017 0.000 2.737 45 T HA -0.223 4.128 4.350 0.001 0.000 0.269 45 T C 1.202 175.903 174.700 0.002 0.000 1.040 45 T CA 1.373 63.465 62.100 -0.014 0.000 1.142 45 T CB -0.498 68.356 68.868 -0.023 0.000 0.861 45 T HN 0.320 nan 8.240 nan 0.000 0.456 46 N N 1.906 120.610 118.700 0.006 0.000 2.047 46 N HA 0.087 4.827 4.740 0.001 0.000 0.193 46 N C 1.979 177.510 175.510 0.036 0.000 1.055 46 N CA 1.473 54.533 53.050 0.017 0.000 0.847 46 N CB -0.719 37.781 38.487 0.021 0.000 1.038 46 N HN 0.423 nan 8.380 nan 0.000 0.427 47 I N 0.791 121.392 120.570 0.052 0.000 2.118 47 I HA -0.236 3.935 4.170 0.001 0.000 0.241 47 I C 2.440 178.646 176.117 0.149 0.000 1.070 47 I CA 1.680 63.049 61.300 0.116 0.000 1.327 47 I CB -0.881 37.129 38.000 0.017 0.000 1.034 47 I HN 0.209 nan 8.210 nan 0.000 0.405 48 G N 0.521 109.371 108.800 0.083 0.000 2.421 48 G HA2 -0.305 3.656 3.960 0.001 0.000 0.216 48 G HA3 -0.305 3.656 3.960 0.001 0.000 0.216 48 G C 1.781 176.740 174.900 0.099 0.000 1.171 48 G CA 1.169 46.332 45.100 0.105 0.000 0.775 48 G HN 0.521 nan 8.290 nan 0.000 0.543 49 S N 0.243 115.971 115.700 0.046 0.000 2.440 49 S HA -0.015 4.455 4.470 0.001 0.000 0.238 49 S C 2.233 176.829 174.600 -0.006 0.000 1.010 49 S CA 1.217 59.431 58.200 0.023 0.000 0.972 49 S CB -0.267 62.935 63.200 0.004 0.000 0.774 49 S HN 0.396 nan 8.310 nan 0.000 0.501 50 I N -1.340 119.195 120.570 -0.058 0.000 2.628 50 I HA 0.089 4.260 4.170 0.001 0.000 0.255 50 I C 1.559 177.490 176.117 -0.309 0.000 1.119 50 I CA 0.833 61.974 61.300 -0.265 0.000 1.448 50 I CB -0.010 37.678 38.000 -0.521 0.000 1.133 50 I HN 0.244 nan 8.210 nan 0.000 0.438 51 Y N -0.306 120.107 120.300 0.188 0.000 2.430 51 Y HA 0.111 4.661 4.550 0.001 0.000 0.248 51 Y C 2.464 178.650 175.900 0.478 0.000 1.108 51 Y CA 0.165 58.459 58.100 0.324 0.000 1.264 51 Y CB -0.382 38.210 38.460 0.220 0.000 1.172 51 Y HN -0.054 nan 8.280 nan 0.000 0.520 52 T N 1.070 115.895 114.554 0.451 0.000 2.777 52 T HA -0.084 4.266 4.350 0.001 0.000 0.266 52 T C -0.631 174.299 174.700 0.383 0.000 1.040 52 T CA 1.292 63.657 62.100 0.442 0.000 1.141 52 T CB -1.067 67.965 68.868 0.274 0.000 0.868 52 T HN 0.161 nan 8.240 nan 0.000 0.444 53 P HA -0.157 nan 4.420 nan 0.000 0.214 53 P C 2.090 179.510 177.300 0.199 0.000 1.163 53 P CA 1.774 64.989 63.100 0.192 0.000 0.889 53 P CB -0.253 31.530 31.700 0.137 0.000 0.790 54 S N -1.342 114.507 115.700 0.248 0.000 2.359 54 S HA -0.231 4.240 4.470 0.001 0.000 0.224 54 S C 1.983 176.681 174.600 0.163 0.000 1.035 54 S CA 1.177 59.498 58.200 0.202 0.000 1.018 54 S CB -1.849 61.506 63.200 0.258 0.000 0.876 54 S HN 0.018 nan 8.310 nan 0.000 0.448 55 F N 2.852 122.847 119.950 0.076 0.000 2.134 55 F HA 0.020 4.547 4.527 0.001 0.000 0.299 55 F C 2.383 178.188 175.800 0.009 0.000 1.097 55 F CA 1.673 59.597 58.000 -0.127 0.000 1.264 55 F CB -0.548 38.338 39.000 -0.190 0.000 1.001 55 F HN 0.251 nan 8.300 nan 0.000 0.479 56 E N -0.346 119.921 120.200 0.112 0.000 2.130 56 E HA -0.307 4.043 4.350 0.001 0.000 0.196 56 E C 2.021 178.607 176.600 -0.025 0.000 0.998 56 E CA 1.606 58.022 56.400 0.028 0.000 0.806 56 E CB -0.250 29.510 29.700 0.100 0.000 0.738 56 E HN 0.434 nan 8.360 nan 0.000 0.459 57 E N 0.834 121.022 120.200 -0.020 0.000 2.046 57 E HA -0.099 4.252 4.350 0.001 0.000 0.190 57 E C 1.888 178.418 176.600 -0.117 0.000 0.982 57 E CA 1.282 57.659 56.400 -0.039 0.000 0.800 57 E CB -0.210 29.486 29.700 -0.007 0.000 0.756 57 E HN 0.204 nan 8.360 nan 0.000 0.449 58 A N -0.313 122.398 122.820 -0.182 0.000 2.019 58 A HA -0.123 4.198 4.320 0.001 0.000 0.219 58 A C 2.118 179.466 177.584 -0.395 0.000 1.164 58 A CA 1.318 53.197 52.037 -0.263 0.000 0.644 58 A CB -0.830 18.008 19.000 -0.271 0.000 0.805 58 A HN 0.465 nan 8.150 nan 0.000 0.449 59 F N 0.151 119.698 119.950 -0.672 0.000 2.149 59 F HA -0.013 4.514 4.527 0.001 0.000 0.294 59 F C 2.327 177.910 175.800 -0.360 0.000 1.095 59 F CA 1.647 59.241 58.000 -0.677 0.000 1.276 59 F CB -0.226 38.278 39.000 -0.827 0.000 1.023 59 F HN 0.181 nan 8.300 nan 0.000 0.480 60 R N 1.258 121.689 120.500 -0.116 0.000 2.105 60 R HA -0.214 4.126 4.340 0.001 0.000 0.239 60 R C 2.243 178.430 176.300 -0.189 0.000 1.135 60 R CA 2.066 58.107 56.100 -0.100 0.000 0.967 60 R CB -0.385 29.908 30.300 -0.012 0.000 0.861 60 R HN 0.456 nan 8.270 nan 0.000 0.442 61 K N -0.950 119.332 120.400 -0.196 0.000 2.283 61 K HA -0.084 4.236 4.320 0.001 0.000 0.202 61 K C 1.695 178.160 176.600 -0.226 0.000 1.048 61 K CA 1.002 57.183 56.287 -0.175 0.000 0.948 61 K CB 0.079 32.492 32.500 -0.144 0.000 0.742 61 K HN -0.022 nan 8.250 nan 0.000 0.458 62 R N 0.379 120.673 120.500 -0.343 0.000 2.206 62 R HA 0.272 4.612 4.340 0.001 0.000 0.198 62 R C 2.022 178.078 176.300 -0.405 0.000 0.986 62 R CA 0.960 56.840 56.100 -0.366 0.000 1.029 62 R CB -0.302 29.740 30.300 -0.430 0.000 0.966 62 R HN 0.362 nan 8.270 nan 0.000 0.487 63 A N 0.263 122.768 122.820 -0.525 0.000 2.014 63 A HA 0.103 4.424 4.320 0.001 0.000 0.218 63 A C 2.109 179.562 177.584 -0.218 0.000 1.163 63 A CA 1.305 53.081 52.037 -0.435 0.000 0.652 63 A CB -0.486 18.214 19.000 -0.500 0.000 0.808 63 A HN 0.261 nan 8.150 nan 0.000 0.449 64 A N 0.250 122.959 122.820 -0.185 0.000 2.019 64 A HA -0.129 4.191 4.320 0.001 0.000 0.219 64 A C 1.635 179.160 177.584 -0.098 0.000 1.164 64 A CA 1.385 53.354 52.037 -0.113 0.000 0.644 64 A CB -0.428 18.514 19.000 -0.097 0.000 0.805 64 A HN 0.617 nan 8.150 nan 0.000 0.449 65 E N -0.580 119.548 120.200 -0.120 0.000 2.512 65 E HA 0.068 4.419 4.350 0.001 0.000 0.195 65 E C -0.438 176.113 176.600 -0.080 0.000 1.083 65 E CA -0.029 56.314 56.400 -0.095 0.000 0.873 65 E CB 0.033 29.669 29.700 -0.107 0.000 0.897 65 E HN 0.446 nan 8.360 nan 0.000 0.514 66 I N 0.518 121.040 120.570 -0.080 0.000 2.730 66 I HA 0.246 4.417 4.170 0.001 0.000 0.298 66 I C -0.080 176.017 176.117 -0.034 0.000 1.089 66 I CA -0.772 60.495 61.300 -0.054 0.000 1.041 66 I CB 1.992 39.958 38.000 -0.056 0.000 1.235 66 I HN -0.206 nan 8.210 nan 0.000 0.423 67 T N 1.816 116.360 114.554 -0.017 0.000 3.143 67 T HA 0.589 4.939 4.350 0.001 0.000 0.312 67 T C -2.085 172.616 174.700 0.003 0.000 0.986 67 T CA -1.018 61.078 62.100 -0.007 0.000 1.024 67 T CB 1.302 70.164 68.868 -0.009 0.000 1.030 67 T HN 0.510 nan 8.240 nan 0.000 0.448 68 P HA 0.312 nan 4.420 nan 0.000 0.271 68 P C -0.313 176.999 177.300 0.021 0.000 1.233 68 P CA -0.372 62.738 63.100 0.017 0.000 0.789 68 P CB 0.758 32.472 31.700 0.024 0.000 0.951 69 S N 0.916 116.631 115.700 0.025 0.000 2.489 69 S HA 0.395 4.866 4.470 0.001 0.000 0.277 69 S C -2.241 172.409 174.600 0.083 0.000 1.230 69 S CA -1.256 56.961 58.200 0.029 0.000 1.053 69 S CB -0.355 62.857 63.200 0.020 0.000 0.955 69 S HN 0.232 nan 8.310 nan 0.000 0.488 70 P HA 0.293 nan 4.420 nan 0.000 0.275 70 P C -0.832 176.699 177.300 0.385 0.000 1.228 70 P CA -0.402 62.861 63.100 0.270 0.000 0.786 70 P CB 0.436 32.344 31.700 0.347 0.000 0.927 71 R N 1.973 122.700 120.500 0.378 0.000 2.598 71 R HA 0.751 5.092 4.340 0.001 0.000 0.279 71 R C -1.195 175.248 176.300 0.238 0.000 0.984 71 R CA -1.054 55.228 56.100 0.303 0.000 0.999 71 R CB 0.662 31.051 30.300 0.149 0.000 1.114 71 R HN 0.262 nan 8.270 nan 0.000 0.493 72 L N 3.122 124.334 121.223 -0.018 0.000 2.343 72 L HA 0.430 4.771 4.340 0.001 0.000 0.278 72 L C -1.543 175.306 176.870 -0.035 0.000 0.996 72 L CA -0.624 54.023 54.840 -0.323 0.000 0.831 72 L CB 1.500 42.946 42.059 -1.021 0.000 1.232 72 L HN 0.656 nan 8.230 nan 0.000 0.413 73 L N 6.276 127.550 121.223 0.086 0.000 2.307 73 L HA 0.580 4.921 4.340 0.001 0.000 0.284 73 L C -0.562 176.576 176.870 0.447 0.000 1.023 73 L CA -0.539 54.450 54.840 0.248 0.000 0.810 73 L CB 1.661 43.781 42.059 0.101 0.000 1.231 73 L HN 0.533 nan 8.230 nan 0.000 0.423 74 I N 2.711 123.550 120.570 0.449 0.000 2.404 74 I HA 0.325 4.496 4.170 0.001 0.000 0.293 74 I C -1.170 174.959 176.117 0.022 0.000 0.992 74 I CA -0.709 60.754 61.300 0.270 0.000 1.149 74 I CB 1.801 39.897 38.000 0.161 0.000 1.315 74 I HN 0.424 nan 8.210 nan 0.000 0.446 75 Y N 5.570 125.672 120.300 -0.331 0.000 2.326 75 Y HA 0.448 4.998 4.550 0.001 0.000 0.329 75 Y C -0.984 174.713 175.900 -0.338 0.000 0.973 75 Y CA -0.887 56.786 58.100 -0.712 0.000 1.162 75 Y CB 1.370 39.151 38.460 -1.131 0.000 1.147 75 Y HN 0.537 nan 8.280 nan 0.000 0.456 76 N N 4.324 122.729 118.700 -0.493 0.000 2.424 76 N HA 0.697 5.437 4.740 0.001 0.000 0.271 76 N C -0.509 174.832 175.510 -0.282 0.000 0.985 76 N CA -0.503 52.400 53.050 -0.246 0.000 0.921 76 N CB 1.055 39.425 38.487 -0.196 0.000 1.149 76 N HN 0.785 nan 8.380 nan 0.000 0.492 77 R N 2.312 122.791 120.500 -0.035 0.000 2.668 77 R HA 0.604 4.945 4.340 0.001 0.000 0.279 77 R C -2.735 173.558 176.300 -0.012 0.000 0.976 77 R CA -1.926 54.190 56.100 0.027 0.000 0.978 77 R CB -0.304 30.093 30.300 0.162 0.000 1.133 77 R HN 0.427 nan 8.270 nan 0.000 0.484 78 P HA 0.169 nan 4.420 nan 0.000 0.269 78 P C -2.592 174.705 177.300 -0.005 0.000 1.209 78 P CA -1.046 62.044 63.100 -0.015 0.000 0.776 78 P CB 0.316 32.008 31.700 -0.013 0.000 0.876 79 P HA 0.342 nan 4.420 nan 0.000 0.272 79 P C 0.240 177.538 177.300 -0.003 0.000 1.240 79 P CA 0.728 63.826 63.100 -0.004 0.000 0.791 79 P CB 0.131 31.829 31.700 -0.002 0.000 0.978 80 G N 0.386 109.184 108.800 -0.004 0.000 2.629 80 G HA2 -0.143 3.818 3.960 0.001 0.000 0.686 80 G HA3 -0.143 3.818 3.960 0.001 0.000 0.686 80 G C 0.524 175.420 174.900 -0.007 0.000 1.232 80 G CA -0.100 44.997 45.100 -0.004 0.000 0.803 80 G HN 0.467 nan 8.290 nan 0.000 0.638 81 E N -0.408 119.786 120.200 -0.010 0.000 2.267 81 E HA -0.050 4.300 4.350 0.001 0.000 0.197 81 E C 2.481 179.074 176.600 -0.011 0.000 0.998 81 E CA 2.008 58.399 56.400 -0.015 0.000 0.830 81 E CB 0.041 29.730 29.700 -0.018 0.000 0.751 81 E HN 1.162 nan 8.360 nan 0.000 0.491 82 V N -0.394 119.517 119.914 -0.006 0.000 2.594 82 V HA -0.197 3.924 4.120 0.001 0.000 0.253 82 V C 1.735 177.831 176.094 0.003 0.000 1.069 82 V CA 2.176 64.475 62.300 -0.002 0.000 1.082 82 V CB -0.249 31.574 31.823 0.000 0.000 0.680 82 V HN 0.296 nan 8.190 nan 0.000 0.469 83 S N -0.921 114.781 115.700 0.004 0.000 2.527 83 S HA 0.030 4.501 4.470 0.001 0.000 0.222 83 S C 1.245 175.851 174.600 0.009 0.000 0.985 83 S CA 0.200 58.407 58.200 0.011 0.000 0.921 83 S CB -0.183 63.026 63.200 0.016 0.000 0.772 83 S HN 0.541 nan 8.310 nan 0.000 0.529 84 K N 3.327 123.728 120.400 0.003 0.000 2.278 84 K HA 0.113 4.434 4.320 0.001 0.000 0.237 84 K C -0.459 176.149 176.600 0.013 0.000 1.229 84 K CA -0.131 56.159 56.287 0.006 0.000 1.155 84 K CB -0.346 32.148 32.500 -0.011 0.000 1.590 84 K HN 0.373 nan 8.250 nan 0.000 0.290 85 S N 0.264 115.978 115.700 0.024 0.000 2.661 85 S HA 0.376 4.846 4.470 0.001 0.000 0.285 85 S C 0.721 175.346 174.600 0.041 0.000 1.138 85 S CA -1.048 57.169 58.200 0.028 0.000 0.855 85 S CB 1.692 64.902 63.200 0.018 0.000 1.136 85 S HN 0.473 nan 8.310 nan 0.000 0.484 86 R N 0.034 120.561 120.500 0.044 0.000 2.105 86 R HA -0.143 4.197 4.340 0.001 0.000 0.239 86 R C 2.279 178.588 176.300 0.015 0.000 1.135 86 R CA 1.895 58.020 56.100 0.041 0.000 0.967 86 R CB -0.448 29.874 30.300 0.036 0.000 0.861 86 R HN 0.733 nan 8.270 nan 0.000 0.442 87 Q N 0.116 119.925 119.800 0.016 0.000 2.050 87 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 87 Q C 1.837 177.846 176.000 0.014 0.000 0.980 87 Q CA 2.200 58.012 55.803 0.015 0.000 0.840 87 Q CB -0.407 28.343 28.738 0.019 0.000 0.898 87 Q HN 0.156 nan 8.270 nan 0.000 0.424 88 T N 0.615 115.177 114.554 0.013 0.000 2.746 88 T HA -0.175 4.176 4.350 0.001 0.000 0.267 88 T C 1.582 176.247 174.700 -0.058 0.000 1.039 88 T CA 1.611 63.713 62.100 0.003 0.000 1.142 88 T CB -0.273 68.600 68.868 0.009 0.000 0.866 88 T HN 0.403 nan 8.240 nan 0.000 0.444 89 K N 1.011 121.379 120.400 -0.053 0.000 2.063 89 K HA -0.092 4.228 4.320 0.001 0.000 0.208 89 K C 2.358 178.897 176.600 -0.101 0.000 1.048 89 K CA 1.466 57.693 56.287 -0.101 0.000 0.928 89 K CB -0.307 32.137 32.500 -0.093 0.000 0.713 89 K HN 0.286 nan 8.250 nan 0.000 0.442 90 A N 0.939 123.726 122.820 -0.056 0.000 1.968 90 A HA -0.115 4.206 4.320 0.001 0.000 0.217 90 A C 1.529 179.120 177.584 0.012 0.000 1.169 90 A CA 1.650 53.670 52.037 -0.029 0.000 0.638 90 A CB -0.309 18.682 19.000 -0.014 0.000 0.812 90 A HN 0.394 nan 8.150 nan 0.000 0.446 91 D N 0.157 120.568 120.400 0.020 0.000 2.149 91 D HA -0.055 4.585 4.640 0.001 0.000 0.201 91 D C 1.815 178.168 176.300 0.088 0.000 0.972 91 D CA 0.921 54.977 54.000 0.093 0.000 0.835 91 D CB -0.281 40.601 40.800 0.136 0.000 0.966 91 D HN 0.508 nan 8.370 nan 0.000 0.476 92 I N 0.935 121.403 120.570 -0.170 0.000 2.315 92 I HA -0.202 3.969 4.170 0.001 0.000 0.248 92 I C 2.197 178.341 176.117 0.044 0.000 1.117 92 I CA 0.983 62.066 61.300 -0.362 0.000 1.404 92 I CB -0.139 37.514 38.000 -0.578 0.000 1.071 92 I HN -0.025 nan 8.210 nan 0.000 0.419 93 E N 0.916 121.135 120.200 0.031 0.000 2.017 93 E HA -0.226 4.124 4.350 0.001 0.000 0.193 93 E C 1.787 178.496 176.600 0.180 0.000 0.997 93 E CA 1.486 57.965 56.400 0.131 0.000 0.804 93 E CB -0.028 29.712 29.700 0.067 0.000 0.757 93 E HN 0.382 nan 8.360 nan 0.000 0.448 94 D N -0.056 120.429 120.400 0.141 0.000 2.123 94 D HA -0.185 4.455 4.640 0.001 0.000 0.196 94 D C 1.427 177.843 176.300 0.193 0.000 0.992 94 D CA 0.771 54.854 54.000 0.139 0.000 0.833 94 D CB -0.440 40.432 40.800 0.120 0.000 0.954 94 D HN 0.276 nan 8.370 nan 0.000 0.455 95 W N 1.273 122.617 121.300 0.073 0.000 2.332 95 W HA -0.203 4.458 4.660 0.001 0.000 0.321 95 W C 2.346 178.912 176.519 0.078 0.000 1.219 95 W CA 1.637 59.046 57.345 0.108 0.000 1.277 95 W CB -0.582 29.008 29.460 0.216 0.000 1.161 95 W HN -0.114 nan 8.180 nan 0.000 0.476 96 M N 0.112 119.685 119.600 -0.045 0.000 2.108 96 M HA -0.241 4.240 4.480 0.001 0.000 0.261 96 M C 2.123 178.356 176.300 -0.111 0.000 1.066 96 M CA 1.753 56.870 55.300 -0.304 0.000 1.107 96 M CB -0.823 31.632 32.600 -0.242 0.000 1.356 96 M HN 0.036 nan 8.290 nan 0.000 0.406 97 L N -0.957 120.310 121.223 0.073 0.000 2.465 97 L HA -0.090 4.250 4.340 0.001 0.000 0.224 97 L C 1.721 178.582 176.870 -0.016 0.000 1.145 97 L CA 0.449 55.329 54.840 0.067 0.000 0.834 97 L CB -0.307 41.786 42.059 0.058 0.000 0.944 97 L HN 0.197 nan 8.230 nan 0.000 0.451 98 S N -1.626 114.035 115.700 -0.064 0.000 2.556 98 S HA 0.098 4.568 4.470 0.001 0.000 0.216 98 S C 0.728 175.255 174.600 -0.121 0.000 0.970 98 S CA -0.277 57.884 58.200 -0.066 0.000 0.912 98 S CB 0.141 63.331 63.200 -0.017 0.000 0.790 98 S HN 0.265 nan 8.310 nan 0.000 0.504 99 Q N 2.286 121.962 119.800 -0.205 0.000 2.443 99 Q HA 0.187 4.528 4.340 0.001 0.000 0.232 99 Q C -0.033 175.906 176.000 -0.102 0.000 1.026 99 Q CA 0.230 55.911 55.803 -0.204 0.000 0.924 99 Q CB 0.212 28.776 28.738 -0.290 0.000 1.256 99 Q HN 0.133 nan 8.270 nan 0.000 0.519 100 N N 2.408 121.065 118.700 -0.071 0.000 2.564 100 N HA 0.270 5.010 4.740 0.001 0.000 0.248 100 N C -2.330 173.165 175.510 -0.026 0.000 0.986 100 N CA -1.168 51.859 53.050 -0.037 0.000 0.921 100 N CB 0.905 39.379 38.487 -0.021 0.000 1.136 100 N HN 0.358 nan 8.380 nan 0.000 0.509 101 P HA 0.428 nan 4.420 nan 0.000 0.276 101 P C -2.890 174.384 177.300 -0.043 0.000 1.252 101 P CA -1.050 62.035 63.100 -0.025 0.000 0.802 101 P CB 0.331 32.024 31.700 -0.012 0.000 1.035 102 P HA 0.020 nan 4.420 nan 0.000 0.271 102 P C -0.256 177.038 177.300 -0.010 0.000 1.218 102 P CA -0.229 62.849 63.100 -0.037 0.000 0.780 102 P CB 0.385 32.075 31.700 -0.016 0.000 0.901 103 C N 2.809 122.104 119.300 -0.008 0.000 2.592 103 C HA 0.340 4.801 4.460 0.001 0.000 0.408 103 C C 1.661 176.759 174.990 0.181 0.000 1.436 103 C CA 0.464 59.494 59.018 0.021 0.000 1.595 103 C CB -1.001 26.664 27.740 -0.125 0.000 2.487 103 C HN 0.681 nan 8.230 nan 0.000 0.610 104 G N 2.669 111.534 108.800 0.108 0.000 2.557 104 G HA2 0.361 4.322 3.960 0.001 0.000 0.302 104 G HA3 0.361 4.322 3.960 0.001 0.000 0.302 104 G C 0.648 175.637 174.900 0.147 0.000 1.311 104 G CA -0.714 44.455 45.100 0.114 0.000 1.030 104 G HN 0.756 nan 8.290 nan 0.000 0.509 105 R N -0.170 120.388 120.500 0.098 0.000 2.293 105 R HA -0.053 4.288 4.340 0.001 0.000 0.219 105 R C 1.384 177.734 176.300 0.085 0.000 1.091 105 R CA 1.261 57.423 56.100 0.102 0.000 1.004 105 R CB 0.105 30.441 30.300 0.061 0.000 0.865 105 R HN 0.681 nan 8.270 nan 0.000 0.469 106 D N -0.356 120.073 120.400 0.050 0.000 2.349 106 D HA -0.044 4.597 4.640 0.001 0.000 0.215 106 D C 0.031 176.314 176.300 -0.029 0.000 1.016 106 D CA 0.128 54.137 54.000 0.016 0.000 0.870 106 D CB -0.100 40.701 40.800 0.001 0.000 0.917 106 D HN -0.194 nan 8.370 nan 0.000 0.524 107 T N 0.740 115.284 114.554 -0.017 0.000 2.933 107 T HA 0.168 4.519 4.350 0.001 0.000 0.306 107 T C 0.127 174.786 174.700 -0.069 0.000 1.045 107 T CA -0.029 62.023 62.100 -0.080 0.000 1.143 107 T CB 1.638 70.455 68.868 -0.085 0.000 1.003 107 T HN -0.087 nan 8.240 nan 0.000 0.540 108 V N 4.838 124.658 119.914 -0.157 0.000 2.326 108 V HA 0.253 4.373 4.120 0.001 0.000 0.281 108 V C 0.139 176.295 176.094 0.103 0.000 1.015 108 V CA -0.807 61.475 62.300 -0.031 0.000 0.823 108 V CB 1.446 33.193 31.823 -0.128 0.000 1.009 108 V HN 0.712 nan 8.190 nan 0.000 0.436 109 V N 6.106 126.123 119.914 0.173 0.000 2.530 109 V HA 0.371 4.491 4.120 0.001 0.000 0.282 109 V C 0.123 176.391 176.094 0.289 0.000 1.048 109 V CA -0.366 62.054 62.300 0.200 0.000 0.997 109 V CB 1.410 33.317 31.823 0.141 0.000 0.987 109 V HN 0.552 nan 8.190 nan 0.000 0.477 110 I N 4.195 124.925 120.570 0.266 0.000 2.312 110 I HA 0.442 4.612 4.170 0.001 0.000 0.290 110 I C 0.588 176.815 176.117 0.184 0.000 1.008 110 I CA -0.544 60.911 61.300 0.258 0.000 1.226 110 I CB 1.103 39.259 38.000 0.261 0.000 1.371 110 I HN 0.677 nan 8.210 nan 0.000 0.468 111 A N 7.510 130.439 122.820 0.181 0.000 2.650 111 A HA 0.433 4.754 4.320 0.001 0.000 0.320 111 A C -0.251 177.314 177.584 -0.031 0.000 1.466 111 A CA -0.398 51.700 52.037 0.102 0.000 1.099 111 A CB -0.199 18.909 19.000 0.180 0.000 1.136 111 A HN 0.608 nan 8.150 nan 0.000 0.532 112 L N 3.528 124.686 121.223 -0.107 0.000 2.288 112 L HA 0.695 5.035 4.340 0.001 0.000 0.283 112 L C 0.396 177.084 176.870 -0.303 0.000 1.072 112 L CA 1.017 55.665 54.840 -0.320 0.000 0.862 112 L CB 0.102 41.923 42.059 -0.397 0.000 1.245 112 L HN 0.793 nan 8.230 nan 0.000 0.432 113 G N 1.954 110.553 108.800 -0.335 0.000 2.335 113 G HA2 0.454 4.414 3.960 0.001 0.000 0.291 113 G HA3 0.454 4.414 3.960 0.001 0.000 0.291 113 G C -0.622 174.139 174.900 -0.232 0.000 1.261 113 G CA -0.234 44.710 45.100 -0.260 0.000 0.871 113 G HN 0.736 nan 8.290 nan 0.000 0.491 114 G N -1.204 107.505 108.800 -0.151 0.000 2.695 114 G HA2 0.526 4.486 3.960 0.001 0.000 0.213 114 G HA3 0.526 4.486 3.960 0.001 0.000 0.213 114 G C 1.443 176.295 174.900 -0.080 0.000 1.406 114 G CA 0.669 45.699 45.100 -0.117 0.000 1.049 114 G HN 1.622 nan 8.290 nan 0.000 0.573 115 G N -1.084 107.678 108.800 -0.062 0.000 2.442 115 G HA2 -0.138 3.823 3.960 0.001 0.000 0.219 115 G HA3 -0.138 3.823 3.960 0.001 0.000 0.219 115 G C 1.626 176.501 174.900 -0.043 0.000 1.141 115 G CA 1.470 46.540 45.100 -0.050 0.000 0.763 115 G HN 0.378 nan 8.290 nan 0.000 0.554 116 V N 1.357 121.245 119.914 -0.042 0.000 2.244 116 V HA -0.118 4.003 4.120 0.001 0.000 0.244 116 V C 2.748 178.827 176.094 -0.024 0.000 1.042 116 V CA 1.189 63.469 62.300 -0.033 0.000 1.006 116 V CB -0.325 31.481 31.823 -0.028 0.000 0.641 116 V HN 0.253 nan 8.190 nan 0.000 0.446 117 I N 1.012 121.564 120.570 -0.031 0.000 2.361 117 I HA -0.150 4.020 4.170 0.001 0.000 0.251 117 I C 2.547 178.659 176.117 -0.009 0.000 1.133 117 I CA 1.866 63.151 61.300 -0.025 0.000 1.413 117 I CB -1.853 36.120 38.000 -0.045 0.000 1.073 117 I HN 0.398 nan 8.210 nan 0.000 0.424 118 G N 0.713 109.508 108.800 -0.009 0.000 2.421 118 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 118 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 118 G C 1.304 176.234 174.900 0.050 0.000 1.171 118 G CA 0.738 45.858 45.100 0.033 0.000 0.775 118 G HN 0.293 nan 8.290 nan 0.000 0.543 119 D N 0.045 120.457 120.400 0.019 0.000 2.117 119 D HA -0.083 4.558 4.640 0.001 0.000 0.197 119 D C 2.383 178.706 176.300 0.038 0.000 0.987 119 D CA 0.591 54.600 54.000 0.016 0.000 0.829 119 D CB -0.424 40.363 40.800 -0.022 0.000 0.961 119 D HN 0.237 nan 8.370 nan 0.000 0.460 120 L N 0.852 122.091 121.223 0.027 0.000 1.970 120 L HA -0.159 4.181 4.340 0.001 0.000 0.212 120 L C 2.107 178.982 176.870 0.007 0.000 1.071 120 L CA 2.001 56.862 54.840 0.036 0.000 0.751 120 L CB -1.187 40.873 42.059 0.000 0.000 0.889 120 L HN -0.039 nan 8.230 nan 0.000 0.432 121 T N -0.304 114.237 114.554 -0.021 0.000 2.788 121 T HA -0.102 4.248 4.350 0.001 0.000 0.268 121 T C 1.720 176.321 174.700 -0.165 0.000 1.044 121 T CA 1.238 63.302 62.100 -0.059 0.000 1.139 121 T CB -1.055 67.819 68.868 0.009 0.000 0.867 121 T HN 0.616 nan 8.240 nan 0.000 0.454 122 G N 0.671 109.370 108.800 -0.169 0.000 2.422 122 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 122 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 122 G C 1.327 176.097 174.900 -0.216 0.000 1.146 122 G CA 0.327 45.149 45.100 -0.463 0.000 0.769 122 G HN 0.436 nan 8.290 nan 0.000 0.547 123 F N 1.340 121.159 119.950 -0.218 0.000 2.206 123 F HA 0.040 4.568 4.527 0.001 0.000 0.298 123 F C 2.621 178.288 175.800 -0.222 0.000 1.090 123 F CA 0.361 58.246 58.000 -0.191 0.000 1.323 123 F CB -0.457 38.470 39.000 -0.122 0.000 1.028 123 F HN 0.011 nan 8.300 nan 0.000 0.492 124 V N 0.531 120.301 119.914 -0.241 0.000 2.295 124 V HA -0.307 3.814 4.120 0.001 0.000 0.246 124 V C 2.793 178.726 176.094 -0.269 0.000 1.049 124 V CA 1.933 64.053 62.300 -0.299 0.000 1.024 124 V CB -1.585 30.115 31.823 -0.205 0.000 0.648 124 V HN 0.408 nan 8.190 nan 0.000 0.447 125 A N 0.620 123.280 122.820 -0.265 0.000 1.933 125 A HA -0.215 4.106 4.320 0.001 0.000 0.218 125 A C 2.540 179.880 177.584 -0.408 0.000 1.175 125 A CA 2.254 54.169 52.037 -0.203 0.000 0.628 125 A CB -0.786 18.119 19.000 -0.158 0.000 0.814 125 A HN 0.707 nan 8.150 nan 0.000 0.444 126 S N -0.388 114.856 115.700 -0.761 0.000 2.419 126 S HA -0.145 4.326 4.470 0.001 0.000 0.233 126 S C 1.653 175.710 174.600 -0.906 0.000 1.016 126 S CA 1.987 59.309 58.200 -1.462 0.000 0.974 126 S CB -0.931 61.772 63.200 -0.830 0.000 0.786 126 S HN 0.828 nan 8.310 nan 0.000 0.492 127 T N -3.747 110.483 114.554 -0.540 0.000 3.010 127 T HA 0.256 4.607 4.350 0.001 0.000 0.257 127 T C 0.239 174.784 174.700 -0.258 0.000 1.020 127 T CA -0.568 61.296 62.100 -0.393 0.000 0.938 127 T CB -0.653 67.968 68.868 -0.412 0.000 1.049 127 T HN 0.325 nan 8.240 nan 0.000 0.522 128 Y N 3.562 123.678 120.300 -0.306 0.000 2.754 128 Y HA 0.311 4.861 4.550 0.001 0.000 0.349 128 Y C 0.930 176.741 175.900 -0.148 0.000 1.179 128 Y CA -0.485 57.497 58.100 -0.197 0.000 1.538 128 Y CB -0.632 37.738 38.460 -0.150 0.000 1.200 128 Y HN 0.255 nan 8.280 nan 0.000 0.522 129 M N 5.670 124.994 119.600 -0.460 0.000 2.461 129 M HA -0.439 4.042 4.480 0.001 0.000 0.203 129 M C 0.631 176.832 176.300 -0.165 0.000 0.428 129 M CA 1.221 56.334 55.300 -0.313 0.000 0.509 129 M CB -1.004 31.421 32.600 -0.291 0.000 1.851 129 M HN 0.879 nan 8.290 nan 0.000 0.834 130 R N -2.891 117.498 120.500 -0.184 0.000 3.963 130 R HA -0.107 4.233 4.340 0.001 0.000 0.394 130 R C 0.402 176.583 176.300 -0.199 0.000 1.131 130 R CA 0.819 56.818 56.100 -0.168 0.000 1.059 130 R CB -2.330 27.911 30.300 -0.099 0.000 1.614 130 R HN 1.290 nan 8.270 nan 0.000 0.546 131 G N -0.741 107.941 108.800 -0.196 0.000 2.957 131 G HA2 0.282 4.243 3.960 0.001 0.000 0.636 131 G HA3 0.282 4.243 3.960 0.001 0.000 0.636 131 G C -0.649 174.363 174.900 0.186 0.000 1.401 131 G CA -0.493 44.497 45.100 -0.184 0.000 0.941 131 G HN 0.777 nan 8.290 nan 0.000 0.610 132 V N -0.495 119.610 119.914 0.318 0.000 3.114 132 V HA 0.888 5.008 4.120 0.001 0.000 0.308 132 V C 0.322 176.718 176.094 0.503 0.000 1.168 132 V CA -1.702 60.805 62.300 0.346 0.000 1.015 132 V CB 1.785 33.748 31.823 0.233 0.000 1.050 132 V HN 1.004 nan 8.190 nan 0.000 0.433 133 R N 1.390 122.095 120.500 0.341 0.000 2.641 133 R HA 0.612 4.952 4.340 0.001 0.000 0.269 133 R C -0.918 175.622 176.300 0.401 0.000 1.074 133 R CA 0.008 56.300 56.100 0.320 0.000 1.133 133 R CB 0.658 31.053 30.300 0.158 0.000 1.029 133 R HN 0.979 nan 8.270 nan 0.000 0.488 134 Y N -1.880 118.508 120.300 0.147 0.000 2.656 134 Y HA 0.564 5.114 4.550 0.001 0.000 0.334 134 Y C -1.488 174.480 175.900 0.114 0.000 1.179 134 Y CA -1.516 56.673 58.100 0.149 0.000 1.050 134 Y CB 0.765 39.333 38.460 0.180 0.000 1.308 134 Y HN 0.336 nan 8.280 nan 0.000 0.456 135 V N -0.034 119.883 119.914 0.006 0.000 2.914 135 V HA 0.654 4.775 4.120 0.001 0.000 0.314 135 V C -1.047 175.031 176.094 -0.026 0.000 1.084 135 V CA -0.950 61.275 62.300 -0.124 0.000 0.963 135 V CB 2.012 33.915 31.823 0.134 0.000 1.025 135 V HN 0.878 nan 8.190 nan 0.000 0.432 136 Q N 1.695 121.430 119.800 -0.108 0.000 2.257 136 Q HA 0.608 4.948 4.340 0.001 0.000 0.255 136 Q C -0.893 175.129 176.000 0.038 0.000 0.920 136 Q CA -0.394 55.400 55.803 -0.015 0.000 0.927 136 Q CB 2.207 30.907 28.738 -0.062 0.000 1.229 136 Q HN 0.786 nan 8.270 nan 0.000 0.433 137 V N 4.974 124.889 119.914 0.000 0.000 2.361 137 V HA 0.179 4.300 4.120 0.001 0.000 0.252 137 V C -2.182 173.730 176.094 -0.303 0.000 0.986 137 V CA -1.414 60.854 62.300 -0.054 0.000 1.033 137 V CB 0.975 32.743 31.823 -0.091 0.000 1.282 137 V HN 0.578 nan 8.190 nan 0.000 0.514 138 P HA 0.044 nan 4.420 nan 0.000 0.261 138 P C 0.773 177.796 177.300 -0.462 0.000 1.183 138 P CA 0.585 63.524 63.100 -0.268 0.000 0.761 138 P CB 1.014 32.626 31.700 -0.146 0.000 0.785 139 T N -1.381 112.850 114.554 -0.538 0.000 3.044 139 T HA 0.122 4.472 4.350 0.001 0.000 0.260 139 T C 0.719 175.285 174.700 -0.224 0.000 1.019 139 T CA 0.020 61.728 62.100 -0.654 0.000 0.921 139 T CB -0.362 67.987 68.868 -0.865 0.000 1.053 139 T HN 0.521 nan 8.240 nan 0.000 0.533 140 T N -0.304 114.153 114.554 -0.161 0.000 2.940 140 T HA 0.619 4.970 4.350 0.001 0.000 0.288 140 T C 0.914 175.553 174.700 -0.102 0.000 1.033 140 T CA -0.938 61.114 62.100 -0.079 0.000 1.033 140 T CB 1.808 70.636 68.868 -0.066 0.000 1.079 140 T HN -0.047 nan 8.240 nan 0.000 0.496 141 L N 1.945 123.088 121.223 -0.134 0.000 2.017 141 L HA 0.130 4.470 4.340 0.001 0.000 0.208 141 L C 2.230 178.999 176.870 -0.168 0.000 1.073 141 L CA 1.670 56.372 54.840 -0.230 0.000 0.745 141 L CB -1.282 40.484 42.059 -0.490 0.000 0.894 141 L HN 0.861 nan 8.230 nan 0.000 0.432 142 L N -0.595 120.554 121.223 -0.123 0.000 2.083 142 L HA -0.146 4.194 4.340 0.001 0.000 0.209 142 L C 2.424 179.259 176.870 -0.058 0.000 1.083 142 L CA 1.673 56.473 54.840 -0.067 0.000 0.752 142 L CB -0.487 41.559 42.059 -0.021 0.000 0.899 142 L HN 0.335 nan 8.230 nan 0.000 0.433 143 A N -0.253 122.523 122.820 -0.074 0.000 1.898 143 A HA -0.210 4.111 4.320 0.001 0.000 0.216 143 A C 2.239 179.777 177.584 -0.076 0.000 1.181 143 A CA 1.870 53.863 52.037 -0.074 0.000 0.620 143 A CB -0.538 18.403 19.000 -0.099 0.000 0.819 143 A HN 0.523 nan 8.150 nan 0.000 0.442 144 M N -0.170 119.374 119.600 -0.093 0.000 2.149 144 M HA -0.148 4.333 4.480 0.001 0.000 0.261 144 M C 1.863 178.119 176.300 -0.073 0.000 1.064 144 M CA 1.999 57.246 55.300 -0.088 0.000 1.102 144 M CB -0.341 32.197 32.600 -0.103 0.000 1.369 144 M HN 0.474 nan 8.290 nan 0.000 0.408 145 V N -4.453 115.419 119.914 -0.070 0.000 3.643 145 V HA 0.151 4.272 4.120 0.001 0.000 0.280 145 V C 0.706 176.790 176.094 -0.017 0.000 1.351 145 V CA 0.855 63.127 62.300 -0.046 0.000 1.073 145 V CB 0.140 31.929 31.823 -0.057 0.000 0.863 145 V HN 0.267 nan 8.190 nan 0.000 0.436 146 D N 1.057 121.446 120.400 -0.018 0.000 2.957 146 D HA 0.048 4.689 4.640 0.001 0.000 0.175 146 D C 2.160 178.455 176.300 -0.007 0.000 1.502 146 D CA 1.537 55.538 54.000 0.002 0.000 1.524 146 D CB 0.272 41.089 40.800 0.027 0.000 1.300 146 D HN 0.337 nan 8.370 nan 0.000 0.241 147 S N 0.219 115.910 115.700 -0.014 0.000 2.402 147 S HA -0.202 4.269 4.470 0.001 0.000 0.233 147 S C 2.059 176.654 174.600 -0.008 0.000 1.030 147 S CA 2.084 60.274 58.200 -0.016 0.000 1.003 147 S CB -0.938 62.245 63.200 -0.029 0.000 0.813 147 S HN 0.336 nan 8.310 nan 0.000 0.477 148 S N 1.260 116.947 115.700 -0.022 0.000 2.453 148 S HA 0.206 4.677 4.470 0.001 0.000 0.231 148 S C 0.614 175.198 174.600 -0.028 0.000 1.005 148 S CA -0.104 58.083 58.200 -0.022 0.000 0.949 148 S CB -0.770 62.400 63.200 -0.050 0.000 0.774 148 S HN 0.590 nan 8.310 nan 0.000 0.510 149 I N 1.434 121.988 120.570 -0.028 0.000 2.336 149 I HA 0.616 4.787 4.170 0.001 0.000 0.292 149 I C 1.194 177.297 176.117 -0.023 0.000 0.991 149 I CA 0.010 61.289 61.300 -0.036 0.000 1.227 149 I CB 1.394 39.373 38.000 -0.035 0.000 1.366 149 I HN 0.351 nan 8.210 nan 0.000 0.466 150 G N 3.619 112.402 108.800 -0.028 0.000 2.296 150 G HA2 -0.098 3.862 3.960 0.001 0.000 0.188 150 G HA3 -0.098 3.862 3.960 0.001 0.000 0.188 150 G C 0.957 175.861 174.900 0.007 0.000 1.000 150 G CA -0.189 44.899 45.100 -0.020 0.000 0.672 150 G HN 1.340 nan 8.290 nan 0.000 0.483 151 G N -0.112 108.715 108.800 0.046 0.000 2.184 151 G HA2 -0.303 3.658 3.960 0.001 0.000 0.264 151 G HA3 -0.303 3.658 3.960 0.001 0.000 0.264 151 G C 0.311 175.284 174.900 0.121 0.000 0.975 151 G CA 1.140 46.309 45.100 0.115 0.000 0.642 151 G HN 0.917 nan 8.290 nan 0.000 0.536 152 K N 1.147 121.585 120.400 0.063 0.000 2.378 152 K HA 0.426 4.747 4.320 0.001 0.000 0.288 152 K C -0.055 176.562 176.600 0.028 0.000 1.057 152 K CA 0.435 56.739 56.287 0.028 0.000 0.971 152 K CB 0.952 33.449 32.500 -0.004 0.000 0.975 152 K HN 0.133 nan 8.250 nan 0.000 0.475 153 T N 0.974 115.530 114.554 0.003 0.000 2.906 153 T HA 0.783 5.133 4.350 0.001 0.000 0.295 153 T C -1.569 173.003 174.700 -0.214 0.000 1.061 153 T CA -0.352 61.732 62.100 -0.026 0.000 1.000 153 T CB 1.498 70.413 68.868 0.078 0.000 1.103 153 T HN 0.733 nan 8.240 nan 0.000 0.486 154 A N 1.869 124.542 122.820 -0.244 0.000 2.441 154 A HA 0.631 4.951 4.320 0.001 0.000 0.295 154 A C -2.153 175.312 177.584 -0.198 0.000 0.992 154 A CA -0.647 51.119 52.037 -0.451 0.000 0.603 154 A CB 0.112 18.908 19.000 -0.341 0.000 1.385 154 A HN 1.139 nan 8.150 nan 0.000 0.470 155 I N -1.950 118.513 120.570 -0.179 0.000 3.074 155 I HA 0.772 4.942 4.170 0.001 0.000 0.310 155 I C -0.948 175.135 176.117 -0.057 0.000 1.153 155 I CA -0.733 60.550 61.300 -0.028 0.000 0.993 155 I CB 1.694 39.758 38.000 0.107 0.000 1.237 155 I HN 0.462 nan 8.210 nan 0.000 0.443 156 D N 1.510 121.890 120.400 -0.032 0.000 2.340 156 D HA 0.541 5.182 4.640 0.001 0.000 0.251 156 D C -0.559 175.729 176.300 -0.020 0.000 1.080 156 D CA -0.154 53.823 54.000 -0.038 0.000 0.971 156 D CB 1.737 42.515 40.800 -0.037 0.000 1.137 156 D HN 0.673 nan 8.370 nan 0.000 0.475 157 T N 0.416 114.956 114.554 -0.024 0.000 2.906 157 T HA 0.300 4.650 4.350 0.001 0.000 0.295 157 T C -1.889 172.803 174.700 -0.013 0.000 1.061 157 T CA -1.318 60.775 62.100 -0.013 0.000 1.000 157 T CB 2.160 71.019 68.868 -0.014 0.000 1.103 157 T HN -0.006 nan 8.240 nan 0.000 0.486 158 P HA -0.010 nan 4.420 nan 0.000 0.219 158 P C 0.979 178.274 177.300 -0.008 0.000 1.144 158 P CA 1.008 64.104 63.100 -0.005 0.000 0.806 158 P CB 0.094 31.794 31.700 -0.001 0.000 0.771 159 L N -2.929 118.288 121.223 -0.010 0.000 2.591 159 L HA 0.311 4.652 4.340 0.001 0.000 0.228 159 L C 1.137 177.994 176.870 -0.021 0.000 1.133 159 L CA -0.010 54.823 54.840 -0.012 0.000 0.880 159 L CB -0.411 41.642 42.059 -0.010 0.000 1.033 159 L HN 0.069 nan 8.230 nan 0.000 0.450 160 G N -0.736 108.047 108.800 -0.029 0.000 2.337 160 G HA2 0.098 4.059 3.960 0.001 0.000 0.298 160 G HA3 0.098 4.059 3.960 0.001 0.000 0.298 160 G C -1.680 173.188 174.900 -0.053 0.000 1.335 160 G CA -0.905 44.169 45.100 -0.042 0.000 0.875 160 G HN -0.256 nan 8.290 nan 0.000 0.579 161 K N 1.088 121.446 120.400 -0.071 0.000 2.110 161 K HA 0.443 4.763 4.320 0.001 0.000 0.263 161 K C 0.295 176.838 176.600 -0.095 0.000 0.975 161 K CA -0.770 55.466 56.287 -0.084 0.000 0.895 161 K CB 0.895 33.333 32.500 -0.103 0.000 1.060 161 K HN 0.646 nan 8.250 nan 0.000 0.448 162 N N 1.676 120.314 118.700 -0.104 0.000 2.714 162 N HA -0.212 4.529 4.740 0.001 0.000 0.252 162 N C 0.535 175.966 175.510 -0.131 0.000 1.014 162 N CA 0.438 53.410 53.050 -0.130 0.000 0.735 162 N CB -1.252 37.159 38.487 -0.127 0.000 0.924 162 N HN 0.523 nan 8.380 nan 0.000 0.540 163 L N -1.013 120.143 121.223 -0.112 0.000 2.209 163 L HA 0.099 4.440 4.340 0.001 0.000 0.207 163 L C 0.657 177.456 176.870 -0.119 0.000 1.094 163 L CA 0.848 55.631 54.840 -0.095 0.000 0.790 163 L CB 0.064 42.086 42.059 -0.062 0.000 0.932 163 L HN 0.158 nan 8.230 nan 0.000 0.447 164 I N 0.030 120.502 120.570 -0.164 0.000 2.418 164 I HA 0.622 4.793 4.170 0.001 0.000 0.287 164 I C 0.298 176.037 176.117 -0.631 0.000 1.008 164 I CA -0.187 60.984 61.300 -0.214 0.000 1.104 164 I CB 0.738 38.717 38.000 -0.034 0.000 1.264 164 I HN 0.007 nan 8.210 nan 0.000 0.438 165 G N 3.846 112.165 108.800 -0.803 0.000 2.500 165 G HA2 0.855 4.815 3.960 0.001 0.000 0.299 165 G HA3 0.855 4.815 3.960 0.001 0.000 0.299 165 G C -2.030 172.497 174.900 -0.622 0.000 1.242 165 G CA 0.110 44.351 45.100 -1.430 0.000 0.859 165 G HN 0.878 nan 8.290 nan 0.000 0.481 166 A N -1.374 121.246 122.820 -0.333 0.000 2.601 166 A HA 0.659 4.980 4.320 0.001 0.000 0.291 166 A C -1.984 175.646 177.584 0.077 0.000 1.075 166 A CA -0.531 51.494 52.037 -0.020 0.000 0.671 166 A CB 1.144 20.220 19.000 0.126 0.000 1.277 166 A HN 0.964 nan 8.150 nan 0.000 0.417 167 I N 1.611 122.265 120.570 0.140 0.000 2.301 167 I HA 0.329 4.499 4.170 0.001 0.000 0.292 167 I C -0.573 175.762 176.117 0.364 0.000 1.046 167 I CA -0.016 61.389 61.300 0.176 0.000 1.282 167 I CB 0.265 38.332 38.000 0.112 0.000 1.409 167 I HN 0.547 nan 8.210 nan 0.000 0.484 168 W N 7.418 128.771 121.300 0.089 0.000 2.631 168 W HA 0.321 4.981 4.660 0.001 0.000 0.321 168 W C -0.878 175.794 176.519 0.256 0.000 1.004 168 W CA -0.870 56.564 57.345 0.149 0.000 1.291 168 W CB 1.581 31.111 29.460 0.116 0.000 1.300 168 W HN 0.350 nan 8.180 nan 0.000 0.422 169 Q N 5.715 125.427 119.800 -0.147 0.000 2.332 169 Q HA 0.228 4.568 4.340 0.001 0.000 0.263 169 Q C -1.973 173.861 176.000 -0.278 0.000 0.979 169 Q CA -1.556 54.150 55.803 -0.160 0.000 0.885 169 Q CB 0.825 29.431 28.738 -0.220 0.000 1.218 169 Q HN 0.251 nan 8.270 nan 0.000 0.405 170 P HA 0.155 nan 4.420 nan 0.000 0.282 170 P C 0.055 177.079 177.300 -0.461 0.000 1.249 170 P CA -0.265 62.325 63.100 -0.850 0.000 0.806 170 P CB 0.995 32.156 31.700 -0.898 0.000 0.984 171 T N 0.877 115.202 114.554 -0.381 0.000 2.821 171 T HA -0.038 4.312 4.350 0.001 0.000 0.267 171 T C 0.698 175.265 174.700 -0.222 0.000 1.046 171 T CA 1.416 63.384 62.100 -0.220 0.000 1.139 171 T CB -0.111 68.691 68.868 -0.110 0.000 0.871 171 T HN 0.446 nan 8.240 nan 0.000 0.454 172 K N -0.179 120.048 120.400 -0.289 0.000 2.536 172 K HA 0.579 4.899 4.320 0.001 0.000 0.269 172 K C -1.614 174.725 176.600 -0.436 0.000 0.965 172 K CA -0.658 55.401 56.287 -0.381 0.000 0.860 172 K CB 2.519 34.713 32.500 -0.511 0.000 1.423 172 K HN -0.029 nan 8.250 nan 0.000 0.438 173 I N 2.674 122.979 120.570 -0.442 0.000 2.448 173 I HA 0.253 4.423 4.170 0.001 0.000 0.281 173 I C -1.293 174.649 176.117 -0.292 0.000 1.027 173 I CA -0.759 60.363 61.300 -0.297 0.000 1.111 173 I CB 0.815 38.704 38.000 -0.184 0.000 1.236 173 I HN 0.435 nan 8.210 nan 0.000 0.452 174 Y N 6.503 126.806 120.300 0.005 0.000 2.383 174 Y HA 0.433 4.984 4.550 0.001 0.000 0.344 174 Y C 0.379 176.289 175.900 0.017 0.000 0.986 174 Y CA -0.528 57.589 58.100 0.029 0.000 1.175 174 Y CB 0.732 39.268 38.460 0.126 0.000 1.152 174 Y HN 0.381 nan 8.280 nan 0.000 0.511 175 I N 3.997 124.628 120.570 0.102 0.000 2.347 175 I HA 0.123 4.294 4.170 0.001 0.000 0.283 175 I C -0.374 175.742 176.117 -0.001 0.000 1.058 175 I CA -0.399 60.921 61.300 0.033 0.000 1.202 175 I CB 0.595 38.566 38.000 -0.049 0.000 1.386 175 I HN 0.524 nan 8.210 nan 0.000 0.475 176 D N 6.897 127.351 120.400 0.089 0.000 2.428 176 D HA 0.204 4.844 4.640 0.001 0.000 0.221 176 D C 1.024 177.217 176.300 -0.177 0.000 1.123 176 D CA -0.247 53.704 54.000 -0.080 0.000 0.869 176 D CB 1.285 41.982 40.800 -0.173 0.000 1.032 176 D HN 0.442 nan 8.370 nan 0.000 0.506 177 L N 2.770 123.714 121.223 -0.466 0.000 2.349 177 L HA -0.120 4.220 4.340 0.001 0.000 0.220 177 L C 1.943 178.647 176.870 -0.276 0.000 1.130 177 L CA 0.829 55.306 54.840 -0.606 0.000 0.791 177 L CB -0.096 41.074 42.059 -1.482 0.000 0.918 177 L HN 0.444 nan 8.230 nan 0.000 0.444 178 E N -0.400 119.694 120.200 -0.176 0.000 2.268 178 E HA -0.175 4.175 4.350 0.001 0.000 0.195 178 E C 1.972 178.627 176.600 0.091 0.000 0.995 178 E CA 0.732 57.189 56.400 0.094 0.000 0.836 178 E CB -0.020 29.702 29.700 0.036 0.000 0.763 178 E HN 0.404 nan 8.360 nan 0.000 0.491 179 F N 0.697 120.652 119.950 0.008 0.000 2.202 179 F HA -0.144 4.384 4.527 0.001 0.000 0.301 179 F C 1.913 177.809 175.800 0.160 0.000 1.082 179 F CA 0.872 58.840 58.000 -0.054 0.000 1.313 179 F CB -0.277 38.569 39.000 -0.258 0.000 1.024 179 F HN 0.012 nan 8.300 nan 0.000 0.495 180 L N -0.296 121.160 121.223 0.389 0.000 2.633 180 L HA -0.130 4.210 4.340 0.001 0.000 0.235 180 L C 1.820 179.061 176.870 0.618 0.000 1.163 180 L CA 0.758 55.897 54.840 0.499 0.000 0.859 180 L CB -0.640 41.709 42.059 0.483 0.000 0.973 180 L HN 0.246 nan 8.230 nan 0.000 0.451 181 E N -0.214 120.297 120.200 0.518 0.000 2.216 181 E HA -0.118 4.233 4.350 0.001 0.000 0.192 181 E C 1.766 178.502 176.600 0.227 0.000 0.988 181 E CA 1.606 58.204 56.400 0.330 0.000 0.834 181 E CB 0.130 30.017 29.700 0.312 0.000 0.772 181 E HN 0.521 nan 8.360 nan 0.000 0.479 182 T N -1.276 113.457 114.554 0.299 0.000 3.044 182 T HA 0.168 4.519 4.350 0.001 0.000 0.260 182 T C 0.443 175.275 174.700 0.219 0.000 1.019 182 T CA -0.479 61.754 62.100 0.223 0.000 0.921 182 T CB 0.020 69.020 68.868 0.220 0.000 1.053 182 T HN -0.095 nan 8.240 nan 0.000 0.533 183 L N 3.479 124.864 121.223 0.269 0.000 2.462 183 L HA 0.414 4.754 4.340 0.001 0.000 0.272 183 L C -2.528 174.464 176.870 0.203 0.000 1.166 183 L CA -1.798 53.184 54.840 0.237 0.000 0.880 183 L CB 0.154 42.384 42.059 0.285 0.000 1.142 183 L HN -0.087 nan 8.230 nan 0.000 0.473 184 P HA -0.040 nan 4.420 nan 0.000 0.264 184 P C 0.995 178.388 177.300 0.155 0.000 1.183 184 P CA -0.136 63.037 63.100 0.121 0.000 0.763 184 P CB 0.600 32.355 31.700 0.092 0.000 0.807 185 V N 4.035 124.021 119.914 0.121 0.000 2.313 185 V HA -0.312 3.808 4.120 0.001 0.000 0.253 185 V C 2.441 178.637 176.094 0.170 0.000 1.070 185 V CA 2.239 64.615 62.300 0.127 0.000 1.057 185 V CB -0.851 31.009 31.823 0.061 0.000 0.653 185 V HN 0.655 nan 8.190 nan 0.000 0.450 186 R N -0.449 120.126 120.500 0.125 0.000 2.075 186 R HA -0.154 4.187 4.340 0.001 0.000 0.232 186 R C 2.338 178.716 176.300 0.130 0.000 1.126 186 R CA 1.459 57.627 56.100 0.114 0.000 0.963 186 R CB -0.124 30.221 30.300 0.076 0.000 0.858 186 R HN 0.521 nan 8.270 nan 0.000 0.435 187 E N 0.104 120.383 120.200 0.132 0.000 2.072 187 E HA -0.205 4.145 4.350 0.001 0.000 0.191 187 E C 1.683 178.363 176.600 0.132 0.000 0.985 187 E CA 0.965 57.431 56.400 0.110 0.000 0.801 187 E CB -0.423 29.335 29.700 0.097 0.000 0.750 187 E HN 0.301 nan 8.360 nan 0.000 0.452 188 F N 1.942 121.939 119.950 0.077 0.000 2.069 188 F HA -0.225 4.303 4.527 0.001 0.000 0.298 188 F C 2.123 177.972 175.800 0.082 0.000 1.113 188 F CA 1.147 59.202 58.000 0.092 0.000 1.214 188 F CB -0.194 38.888 39.000 0.137 0.000 0.978 188 F HN -0.092 nan 8.300 nan 0.000 0.474 189 I N 0.713 121.539 120.570 0.428 0.000 2.208 189 I HA -0.347 3.824 4.170 0.001 0.000 0.245 189 I C 2.230 178.417 176.117 0.116 0.000 1.097 189 I CA 1.811 63.293 61.300 0.303 0.000 1.363 189 I CB -1.927 36.208 38.000 0.224 0.000 1.051 189 I HN 0.288 nan 8.210 nan 0.000 0.413 190 N N 1.372 120.119 118.700 0.079 0.000 2.061 190 N HA -0.165 4.576 4.740 0.001 0.000 0.193 190 N C 1.980 177.477 175.510 -0.022 0.000 1.030 190 N CA 2.024 55.091 53.050 0.028 0.000 0.856 190 N CB -0.524 37.987 38.487 0.040 0.000 1.023 190 N HN 0.347 nan 8.380 nan 0.000 0.424 191 G N -0.252 108.500 108.800 -0.079 0.000 2.448 191 G HA2 -0.186 3.775 3.960 0.001 0.000 0.219 191 G HA3 -0.186 3.775 3.960 0.001 0.000 0.219 191 G C 1.340 176.133 174.900 -0.178 0.000 1.127 191 G CA 0.535 45.549 45.100 -0.143 0.000 0.766 191 G HN 0.233 nan 8.290 nan 0.000 0.552 192 M N 1.176 120.658 119.600 -0.195 0.000 2.446 192 M HA 0.060 4.540 4.480 0.001 0.000 0.263 192 M C 2.848 179.049 176.300 -0.165 0.000 1.066 192 M CA 0.784 55.955 55.300 -0.215 0.000 1.087 192 M CB -0.969 31.541 32.600 -0.150 0.000 1.406 192 M HN 0.336 nan 8.290 nan 0.000 0.459 193 A N -0.030 122.734 122.820 -0.094 0.000 1.933 193 A HA -0.142 4.179 4.320 0.001 0.000 0.218 193 A C 2.092 179.653 177.584 -0.039 0.000 1.175 193 A CA 1.375 53.369 52.037 -0.071 0.000 0.628 193 A CB -0.333 18.616 19.000 -0.086 0.000 0.814 193 A HN 0.371 nan 8.150 nan 0.000 0.444 194 E N -0.184 120.003 120.200 -0.022 0.000 2.112 194 E HA -0.060 4.290 4.350 0.001 0.000 0.190 194 E C 2.241 178.836 176.600 -0.009 0.000 0.979 194 E CA 1.123 57.542 56.400 0.032 0.000 0.814 194 E CB -0.594 29.134 29.700 0.047 0.000 0.762 194 E HN 0.399 nan 8.360 nan 0.000 0.460 195 V N 1.702 121.564 119.914 -0.086 0.000 2.295 195 V HA -0.237 3.884 4.120 0.001 0.000 0.246 195 V C 2.437 178.458 176.094 -0.122 0.000 1.049 195 V CA 1.521 63.746 62.300 -0.125 0.000 1.024 195 V CB -0.498 31.198 31.823 -0.211 0.000 0.648 195 V HN 0.189 nan 8.190 nan 0.000 0.447 196 I N -0.247 120.233 120.570 -0.150 0.000 2.315 196 I HA -0.230 3.941 4.170 0.001 0.000 0.248 196 I C 2.599 178.778 176.117 0.104 0.000 1.117 196 I CA 1.590 62.823 61.300 -0.112 0.000 1.404 196 I CB -0.449 37.469 38.000 -0.137 0.000 1.071 196 I HN 0.296 nan 8.210 nan 0.000 0.419 197 K N 0.873 121.358 120.400 0.141 0.000 2.002 197 K HA -0.184 4.137 4.320 0.001 0.000 0.209 197 K C 2.112 178.828 176.600 0.194 0.000 1.048 197 K CA 2.095 58.562 56.287 0.301 0.000 0.930 197 K CB -0.192 32.466 32.500 0.264 0.000 0.714 197 K HN 0.190 nan 8.250 nan 0.000 0.438 198 T N 1.077 115.668 114.554 0.062 0.000 2.635 198 T HA -0.203 4.148 4.350 0.001 0.000 0.267 198 T C 1.887 176.483 174.700 -0.173 0.000 1.040 198 T CA 1.772 63.816 62.100 -0.094 0.000 1.156 198 T CB -0.417 68.397 68.868 -0.090 0.000 0.863 198 T HN 0.470 nan 8.240 nan 0.000 0.430 199 A N 1.460 124.243 122.820 -0.061 0.000 1.877 199 A HA 0.105 4.426 4.320 0.001 0.000 0.216 199 A C 2.683 180.319 177.584 0.088 0.000 1.186 199 A CA 2.035 54.072 52.037 0.001 0.000 0.620 199 A CB -1.255 17.767 19.000 0.037 0.000 0.822 199 A HN 0.533 nan 8.150 nan 0.000 0.443 200 A N 0.366 123.310 122.820 0.206 0.000 1.986 200 A HA -0.142 4.179 4.320 0.001 0.000 0.220 200 A C 1.962 179.400 177.584 -0.242 0.000 1.171 200 A CA 1.734 53.809 52.037 0.064 0.000 0.640 200 A CB -0.798 18.289 19.000 0.146 0.000 0.811 200 A HN 1.091 nan 8.150 nan 0.000 0.451 201 I N -3.561 116.885 120.570 -0.206 0.000 4.018 201 I HA 0.194 4.365 4.170 0.001 0.000 0.337 201 I C 1.393 177.411 176.117 -0.165 0.000 1.327 201 I CA 0.950 62.104 61.300 -0.243 0.000 1.100 201 I CB 0.359 38.258 38.000 -0.168 0.000 1.025 201 I HN 0.258 nan 8.210 nan 0.000 0.396 202 S N -0.497 115.094 115.700 -0.182 0.000 2.930 202 S HA 0.224 4.694 4.470 0.001 0.000 0.253 202 S C 0.723 175.278 174.600 -0.076 0.000 1.083 202 S CA 0.061 58.181 58.200 -0.134 0.000 0.836 202 S CB 0.358 63.351 63.200 -0.345 0.000 0.814 202 S HN 0.296 nan 8.310 nan 0.000 0.467 203 S N 0.624 116.285 115.700 -0.065 0.000 2.677 203 S HA 0.425 4.896 4.470 0.001 0.000 0.283 203 S C 0.138 174.750 174.600 0.021 0.000 1.159 203 S CA -0.479 57.707 58.200 -0.023 0.000 1.001 203 S CB 1.781 64.973 63.200 -0.014 0.000 1.032 203 S HN 0.292 nan 8.310 nan 0.000 0.487 204 E N 3.124 123.325 120.200 0.002 0.000 2.152 204 E HA -0.107 4.244 4.350 0.001 0.000 0.192 204 E C 0.933 177.582 176.600 0.082 0.000 0.983 204 E CA 1.355 57.767 56.400 0.020 0.000 0.818 204 E CB 0.172 29.853 29.700 -0.031 0.000 0.758 204 E HN 0.769 nan 8.360 nan 0.000 0.467 205 E N 0.722 120.951 120.200 0.049 0.000 2.051 205 E HA -0.190 4.161 4.350 0.001 0.000 0.192 205 E C 1.895 178.537 176.600 0.070 0.000 0.991 205 E CA 1.432 57.863 56.400 0.052 0.000 0.799 205 E CB -0.211 29.504 29.700 0.025 0.000 0.748 205 E HN 0.130 nan 8.360 nan 0.000 0.449 206 E N -0.103 120.133 120.200 0.059 0.000 2.077 206 E HA -0.180 4.171 4.350 0.001 0.000 0.193 206 E C 1.697 178.336 176.600 0.065 0.000 0.989 206 E CA 0.928 57.353 56.400 0.043 0.000 0.800 206 E CB -0.399 29.310 29.700 0.015 0.000 0.746 206 E HN 0.279 nan 8.360 nan 0.000 0.452 207 F N 0.643 120.581 119.950 -0.021 0.000 2.134 207 F HA -0.192 4.335 4.527 0.001 0.000 0.299 207 F C 2.200 178.017 175.800 0.027 0.000 1.097 207 F CA 2.025 60.022 58.000 -0.005 0.000 1.264 207 F CB -0.660 38.330 39.000 -0.018 0.000 1.001 207 F HN 0.011 nan 8.300 nan 0.000 0.479 208 T N 0.290 115.011 114.554 0.278 0.000 2.788 208 T HA -0.159 4.192 4.350 0.001 0.000 0.268 208 T C 2.182 176.933 174.700 0.085 0.000 1.044 208 T CA 1.262 63.476 62.100 0.189 0.000 1.139 208 T CB -0.740 68.212 68.868 0.141 0.000 0.867 208 T HN 0.357 nan 8.240 nan 0.000 0.454 209 A N 0.910 123.765 122.820 0.058 0.000 1.972 209 A HA 0.054 4.374 4.320 0.001 0.000 0.219 209 A C 2.252 179.859 177.584 0.038 0.000 1.169 209 A CA 1.047 53.109 52.037 0.041 0.000 0.635 209 A CB -0.696 18.323 19.000 0.032 0.000 0.810 209 A HN 0.476 nan 8.150 nan 0.000 0.446 210 L N -0.961 120.252 121.223 -0.016 0.000 2.072 210 L HA -0.153 4.188 4.340 0.001 0.000 0.205 210 L C 2.561 179.511 176.870 0.133 0.000 1.079 210 L CA 1.422 56.267 54.840 0.007 0.000 0.752 210 L CB -0.488 41.417 42.059 -0.257 0.000 0.906 210 L HN 0.445 nan 8.230 nan 0.000 0.436 211 E N 0.024 120.231 120.200 0.012 0.000 2.110 211 E HA -0.233 4.117 4.350 0.001 0.000 0.193 211 E C 2.024 178.652 176.600 0.046 0.000 0.988 211 E CA 1.154 57.586 56.400 0.055 0.000 0.804 211 E CB -0.013 29.740 29.700 0.089 0.000 0.745 211 E HN 0.504 nan 8.360 nan 0.000 0.458 212 E N 0.448 120.679 120.200 0.052 0.000 2.150 212 E HA -0.086 4.265 4.350 0.001 0.000 0.193 212 E C 1.381 177.997 176.600 0.028 0.000 0.985 212 E CA 0.582 57.004 56.400 0.037 0.000 0.814 212 E CB 0.098 29.824 29.700 0.043 0.000 0.752 212 E HN 0.196 nan 8.360 nan 0.000 0.466 213 N N 0.106 118.841 118.700 0.058 0.000 2.280 213 N HA 0.094 4.835 4.740 0.001 0.000 0.192 213 N C 1.325 176.835 175.510 0.001 0.000 1.109 213 N CA 0.505 53.592 53.050 0.061 0.000 0.855 213 N CB 0.457 39.012 38.487 0.113 0.000 0.974 213 N HN 0.049 nan 8.380 nan 0.000 0.482 214 A N 1.944 124.678 122.820 -0.143 0.000 1.870 214 A HA -0.251 4.070 4.320 0.001 0.000 0.219 214 A C 2.132 179.470 177.584 -0.410 0.000 1.224 214 A CA 1.603 53.224 52.037 -0.693 0.000 0.650 214 A CB -0.600 17.950 19.000 -0.751 0.000 0.836 214 A HN 0.220 nan 8.150 nan 0.000 0.454 215 E N -0.688 119.379 120.200 -0.222 0.000 2.038 215 E HA -0.178 4.173 4.350 0.001 0.000 0.195 215 E C 2.206 178.758 176.600 -0.080 0.000 1.000 215 E CA 2.047 58.367 56.400 -0.133 0.000 0.803 215 E CB -0.511 29.140 29.700 -0.082 0.000 0.750 215 E HN 0.627 nan 8.360 nan 0.000 0.448 216 T N 1.965 116.494 114.554 -0.042 0.000 2.607 216 T HA -0.178 4.172 4.350 0.001 0.000 0.267 216 T C 2.171 176.889 174.700 0.031 0.000 1.049 216 T CA 1.834 63.937 62.100 0.004 0.000 1.162 216 T CB -0.413 68.473 68.868 0.029 0.000 0.863 216 T HN 0.178 nan 8.240 nan 0.000 0.424 217 I N 0.686 121.291 120.570 0.058 0.000 2.127 217 I HA -0.159 4.011 4.170 0.001 0.000 0.241 217 I C 2.527 178.670 176.117 0.043 0.000 1.075 217 I CA 1.077 62.455 61.300 0.129 0.000 1.334 217 I CB -0.435 37.723 38.000 0.264 0.000 1.040 217 I HN 0.181 nan 8.210 nan 0.000 0.405 218 L N 1.078 122.283 121.223 -0.030 0.000 2.079 218 L HA -0.249 4.092 4.340 0.001 0.000 0.210 218 L C 2.553 179.379 176.870 -0.072 0.000 1.081 218 L CA 1.864 56.663 54.840 -0.067 0.000 0.752 218 L CB -0.982 41.018 42.059 -0.098 0.000 0.896 218 L HN 0.356 nan 8.230 nan 0.000 0.433 219 K N -0.183 120.184 120.400 -0.055 0.000 2.032 219 K HA -0.201 4.120 4.320 0.001 0.000 0.209 219 K C 2.030 178.589 176.600 -0.068 0.000 1.048 219 K CA 1.708 57.964 56.287 -0.052 0.000 0.927 219 K CB -0.005 32.474 32.500 -0.035 0.000 0.712 219 K HN 0.257 nan 8.250 nan 0.000 0.441 220 A N 0.765 123.555 122.820 -0.050 0.000 1.902 220 A HA -0.100 4.221 4.320 0.001 0.000 0.217 220 A C 2.266 179.710 177.584 -0.233 0.000 1.181 220 A CA 1.638 53.610 52.037 -0.108 0.000 0.623 220 A CB -0.682 18.342 19.000 0.041 0.000 0.818 220 A HN 0.202 nan 8.150 nan 0.000 0.443 221 V N -0.212 119.585 119.914 -0.194 0.000 2.469 221 V HA -0.263 3.857 4.120 0.001 0.000 0.251 221 V C 2.618 178.596 176.094 -0.193 0.000 1.064 221 V CA 2.356 64.478 62.300 -0.297 0.000 1.066 221 V CB -0.762 30.746 31.823 -0.525 0.000 0.667 221 V HN 0.545 nan 8.190 nan 0.000 0.461 222 R N -0.393 120.025 120.500 -0.137 0.000 2.156 222 R HA 0.102 4.442 4.340 0.001 0.000 0.207 222 R C 1.281 177.531 176.300 -0.084 0.000 1.040 222 R CA -0.155 55.892 56.100 -0.088 0.000 1.013 222 R CB -0.079 30.184 30.300 -0.061 0.000 0.931 222 R HN 0.564 nan 8.270 nan 0.000 0.465 223 R N 1.958 122.398 120.500 -0.100 0.000 2.758 223 R HA -0.023 4.318 4.340 0.001 0.000 0.263 223 R C -0.348 175.901 176.300 -0.087 0.000 1.010 223 R CA 0.262 56.309 56.100 -0.087 0.000 1.114 223 R CB 0.404 30.648 30.300 -0.093 0.000 0.985 223 R HN -0.143 nan 8.270 nan 0.000 0.439 224 E N 2.469 122.630 120.200 -0.065 0.000 2.229 224 E HA 0.125 4.475 4.350 0.001 0.000 0.283 224 E C -0.867 175.695 176.600 -0.064 0.000 1.030 224 E CA -0.586 55.780 56.400 -0.057 0.000 0.836 224 E CB 1.581 31.256 29.700 -0.041 0.000 1.068 224 E HN 0.423 nan 8.360 nan 0.000 0.401 225 V N 4.672 124.545 119.914 -0.068 0.000 2.408 225 V HA 0.101 4.222 4.120 0.001 0.000 0.267 225 V C 0.577 176.636 176.094 -0.057 0.000 1.047 225 V CA -0.337 61.920 62.300 -0.071 0.000 0.937 225 V CB 1.117 32.893 31.823 -0.078 0.000 0.999 225 V HN 0.601 nan 8.190 nan 0.000 0.472 226 T N 8.733 123.254 114.554 -0.055 0.000 2.907 226 T HA 0.232 4.583 4.350 0.001 0.000 0.298 226 T C -2.144 172.523 174.700 -0.055 0.000 1.017 226 T CA -0.702 61.370 62.100 -0.047 0.000 1.118 226 T CB 0.851 69.694 68.868 -0.041 0.000 0.948 226 T HN 0.557 nan 8.240 nan 0.000 0.531 227 P HA 0.042 nan 4.420 nan 0.000 0.266 227 P C 1.003 178.263 177.300 -0.067 0.000 1.186 227 P CA 0.662 63.729 63.100 -0.056 0.000 0.767 227 P CB 0.177 31.853 31.700 -0.041 0.000 0.820 228 G N 1.133 109.879 108.800 -0.090 0.000 2.205 228 G HA2 -0.215 3.745 3.960 0.001 0.000 0.261 228 G HA3 -0.215 3.745 3.960 0.001 0.000 0.261 228 G C -0.016 174.799 174.900 -0.142 0.000 0.980 228 G CA 0.075 45.113 45.100 -0.102 0.000 0.632 228 G HN 0.630 nan 8.290 nan 0.000 0.533 229 E N 0.026 120.139 120.200 -0.145 0.000 2.232 229 E HA 0.601 4.952 4.350 0.001 0.000 0.264 229 E C -0.777 175.700 176.600 -0.205 0.000 0.973 229 E CA -0.942 55.376 56.400 -0.136 0.000 0.849 229 E CB 1.112 30.768 29.700 -0.073 0.000 1.198 229 E HN 0.313 nan 8.360 nan 0.000 0.407 230 H N 1.556 120.611 119.070 -0.026 0.000 2.511 230 H HA 0.134 4.690 4.556 0.001 0.000 0.328 230 H C 0.777 176.060 175.328 -0.074 0.000 1.044 230 H CA -0.282 55.758 56.048 -0.013 0.000 1.212 230 H CB 1.491 31.261 29.762 0.014 0.000 1.428 230 H HN 0.613 nan 8.280 nan 0.000 0.483 231 R N 2.527 123.008 120.500 -0.031 0.000 2.208 231 R HA -0.204 4.136 4.340 0.001 0.000 0.262 231 R C 0.170 176.195 176.300 -0.458 0.000 1.166 231 R CA 1.968 57.862 56.100 -0.343 0.000 0.987 231 R CB 0.000 29.932 30.300 -0.614 0.000 0.887 231 R HN 0.319 nan 8.270 nan 0.000 0.459 232 F N 0.944 120.943 119.950 0.081 0.000 2.639 232 F HA 0.290 4.818 4.527 0.001 0.000 0.300 232 F C 0.024 175.790 175.800 -0.057 0.000 1.109 232 F CA -0.379 57.639 58.000 0.030 0.000 1.335 232 F CB 0.191 39.258 39.000 0.112 0.000 1.014 232 F HN -0.098 nan 8.300 nan 0.000 0.537 233 E N 0.331 120.572 120.200 0.069 0.000 2.415 233 E HA 0.314 4.665 4.350 0.001 0.000 0.263 233 E C 1.241 177.850 176.600 0.015 0.000 0.995 233 E CA 0.876 57.283 56.400 0.012 0.000 0.915 233 E CB 0.442 30.160 29.700 0.029 0.000 0.951 233 E HN 0.479 nan 8.360 nan 0.000 0.449 234 G N 2.719 111.516 108.800 -0.004 0.000 2.254 234 G HA2 -0.295 3.665 3.960 0.001 0.000 0.225 234 G HA3 -0.295 3.665 3.960 0.001 0.000 0.225 234 G C 0.793 175.708 174.900 0.025 0.000 1.003 234 G CA 0.327 45.433 45.100 0.009 0.000 0.622 234 G HN 0.653 nan 8.290 nan 0.000 0.507 235 T N -1.808 112.777 114.554 0.051 0.000 3.393 235 T HA 0.528 4.879 4.350 0.001 0.000 0.298 235 T C 1.077 175.824 174.700 0.078 0.000 1.004 235 T CA 0.868 63.014 62.100 0.077 0.000 0.956 235 T CB 0.762 69.703 68.868 0.122 0.000 1.182 235 T HN 0.230 nan 8.240 nan 0.000 0.497 236 E N 1.718 121.914 120.200 -0.006 0.000 2.110 236 E HA -0.136 4.215 4.350 0.001 0.000 0.193 236 E C 1.748 178.414 176.600 0.110 0.000 0.988 236 E CA 1.740 58.102 56.400 -0.062 0.000 0.804 236 E CB -0.070 29.386 29.700 -0.406 0.000 0.745 236 E HN 0.651 nan 8.360 nan 0.000 0.458 237 E N 0.338 120.576 120.200 0.062 0.000 2.072 237 E HA -0.140 4.211 4.350 0.001 0.000 0.191 237 E C 1.822 178.468 176.600 0.076 0.000 0.985 237 E CA 0.700 57.145 56.400 0.074 0.000 0.801 237 E CB -0.205 29.521 29.700 0.044 0.000 0.750 237 E HN 0.170 nan 8.360 nan 0.000 0.452 238 I N 0.434 121.046 120.570 0.071 0.000 2.179 238 I HA -0.187 3.984 4.170 0.001 0.000 0.242 238 I C 2.133 178.295 176.117 0.074 0.000 1.088 238 I CA 0.808 62.149 61.300 0.069 0.000 1.357 238 I CB -0.561 37.484 38.000 0.074 0.000 1.051 238 I HN 0.091 nan 8.210 nan 0.000 0.409 239 L N 0.557 121.832 121.223 0.087 0.000 2.046 239 L HA -0.222 4.118 4.340 0.001 0.000 0.208 239 L C 2.503 179.389 176.870 0.027 0.000 1.077 239 L CA 1.895 56.766 54.840 0.052 0.000 0.747 239 L CB -0.706 41.347 42.059 -0.009 0.000 0.896 239 L HN 0.215 nan 8.230 nan 0.000 0.432 240 K N -0.943 119.505 120.400 0.080 0.000 2.025 240 K HA -0.159 4.162 4.320 0.001 0.000 0.207 240 K C 2.007 178.612 176.600 0.009 0.000 1.049 240 K CA 1.317 57.624 56.287 0.033 0.000 0.933 240 K CB -0.244 32.324 32.500 0.114 0.000 0.714 240 K HN 0.374 nan 8.250 nan 0.000 0.438 241 A N 1.145 123.982 122.820 0.029 0.000 1.902 241 A HA -0.163 4.158 4.320 0.001 0.000 0.217 241 A C 2.119 179.704 177.584 0.001 0.000 1.181 241 A CA 1.565 53.612 52.037 0.016 0.000 0.623 241 A CB -0.422 18.593 19.000 0.025 0.000 0.818 241 A HN 0.245 nan 8.150 nan 0.000 0.443 242 R N -0.270 120.231 120.500 0.002 0.000 2.062 242 R HA 0.128 4.468 4.340 0.001 0.000 0.229 242 R C 1.973 178.243 176.300 -0.049 0.000 1.128 242 R CA 1.429 57.517 56.100 -0.019 0.000 0.960 242 R CB -0.573 29.726 30.300 -0.001 0.000 0.855 242 R HN 0.617 nan 8.270 nan 0.000 0.432 243 I N 0.023 120.558 120.570 -0.058 0.000 2.252 243 I HA -0.241 3.930 4.170 0.001 0.000 0.245 243 I C 1.416 177.492 176.117 -0.069 0.000 1.102 243 I CA 0.906 62.153 61.300 -0.088 0.000 1.385 243 I CB -0.223 37.706 38.000 -0.119 0.000 1.064 243 I HN 0.081 nan 8.210 nan 0.000 0.414 244 L N 0.750 121.940 121.223 -0.054 0.000 2.201 244 L HA -0.091 4.250 4.340 0.001 0.000 0.212 244 L C 2.646 179.506 176.870 -0.015 0.000 1.105 244 L CA 1.672 56.490 54.840 -0.038 0.000 0.775 244 L CB -1.161 40.877 42.059 -0.034 0.000 0.913 244 L HN 0.170 nan 8.230 nan 0.000 0.440 245 A N -1.541 121.271 122.820 -0.014 0.000 1.858 245 A HA -0.247 4.073 4.320 0.001 0.000 0.216 245 A C 2.611 180.209 177.584 0.023 0.000 1.190 245 A CA 2.115 54.153 52.037 0.001 0.000 0.617 245 A CB -0.959 18.033 19.000 -0.012 0.000 0.827 245 A HN 0.377 nan 8.150 nan 0.000 0.443 246 S N -0.659 115.039 115.700 -0.003 0.000 2.343 246 S HA -0.044 4.426 4.470 0.001 0.000 0.219 246 S C 2.269 176.904 174.600 0.058 0.000 1.033 246 S CA 1.686 59.896 58.200 0.016 0.000 1.014 246 S CB -0.615 62.566 63.200 -0.031 0.000 0.915 246 S HN 0.874 nan 8.310 nan 0.000 0.435 247 A N 2.133 124.961 122.820 0.013 0.000 1.903 247 A HA -0.225 4.096 4.320 0.001 0.000 0.219 247 A C 2.201 179.806 177.584 0.036 0.000 1.191 247 A CA 2.159 54.201 52.037 0.009 0.000 0.638 247 A CB -0.962 18.022 19.000 -0.026 0.000 0.823 247 A HN 0.670 nan 8.150 nan 0.000 0.451 248 R N -1.571 118.953 120.500 0.040 0.000 2.127 248 R HA -0.217 4.124 4.340 0.001 0.000 0.238 248 R C 2.206 178.568 176.300 0.103 0.000 1.134 248 R CA 1.768 57.899 56.100 0.051 0.000 0.975 248 R CB -0.491 29.829 30.300 0.034 0.000 0.865 248 R HN 0.809 nan 8.270 nan 0.000 0.447 249 H N 0.271 119.365 119.070 0.040 0.000 2.363 249 H HA -0.055 4.501 4.556 0.001 0.000 0.301 249 H C 1.705 177.106 175.328 0.122 0.000 1.074 249 H CA 1.230 57.329 56.048 0.085 0.000 1.354 249 H CB 0.278 30.068 29.762 0.046 0.000 1.397 249 H HN 0.004 nan 8.280 nan 0.000 0.516 250 K N 1.177 121.666 120.400 0.148 0.000 2.009 250 K HA -0.092 4.228 4.320 0.001 0.000 0.210 250 K C 2.280 178.878 176.600 -0.003 0.000 1.049 250 K CA 1.392 57.721 56.287 0.069 0.000 0.929 250 K CB -0.815 31.718 32.500 0.055 0.000 0.714 250 K HN 0.347 nan 8.250 nan 0.000 0.440 251 A N 0.184 123.008 122.820 0.006 0.000 1.917 251 A HA -0.234 4.087 4.320 0.001 0.000 0.219 251 A C 2.256 179.819 177.584 -0.036 0.000 1.182 251 A CA 1.907 53.932 52.037 -0.020 0.000 0.633 251 A CB -0.931 18.064 19.000 -0.008 0.000 0.819 251 A HN 0.518 nan 8.150 nan 0.000 0.448 252 Y N 0.628 120.854 120.300 -0.124 0.000 2.089 252 Y HA -0.175 4.376 4.550 0.001 0.000 0.282 252 Y C 2.297 178.095 175.900 -0.169 0.000 1.139 252 Y CA 2.074 60.084 58.100 -0.151 0.000 1.123 252 Y CB -0.611 37.729 38.460 -0.200 0.000 0.980 252 Y HN 0.034 nan 8.280 nan 0.000 0.493 253 V N -0.517 119.188 119.914 -0.348 0.000 2.568 253 V HA -0.293 3.828 4.120 0.001 0.000 0.253 253 V C 2.309 178.236 176.094 -0.280 0.000 1.072 253 V CA 1.667 63.749 62.300 -0.364 0.000 1.084 253 V CB -0.744 30.980 31.823 -0.167 0.000 0.676 253 V HN 0.418 nan 8.190 nan 0.000 0.469 254 V N -0.582 119.209 119.914 -0.205 0.000 2.591 254 V HA -0.116 4.005 4.120 0.001 0.000 0.249 254 V C 2.311 178.301 176.094 -0.175 0.000 1.053 254 V CA 2.031 64.242 62.300 -0.148 0.000 1.068 254 V CB 0.129 31.894 31.823 -0.097 0.000 0.689 254 V HN 0.587 nan 8.190 nan 0.000 0.462 255 S N -0.261 115.305 115.700 -0.223 0.000 2.496 255 S HA 0.157 4.627 4.470 0.001 0.000 0.224 255 S C 1.888 176.333 174.600 -0.259 0.000 0.996 255 S CA 0.871 58.949 58.200 -0.203 0.000 0.927 255 S CB 0.230 63.334 63.200 -0.160 0.000 0.774 255 S HN 0.607 nan 8.310 nan 0.000 0.524 256 A N 1.805 124.374 122.820 -0.419 0.000 1.909 256 A HA 0.038 4.358 4.320 0.001 0.000 0.210 256 A C 1.657 179.091 177.584 -0.250 0.000 1.273 256 A CA 0.840 52.635 52.037 -0.404 0.000 0.654 256 A CB -0.891 17.660 19.000 -0.748 0.000 0.945 256 A HN 0.409 nan 8.150 nan 0.000 0.471 257 D N 0.577 120.827 120.400 -0.250 0.000 5.591 257 D HA -0.390 4.250 4.640 0.001 0.000 0.357 257 D C 1.582 177.822 176.300 -0.100 0.000 1.674 257 D CA 2.917 56.829 54.000 -0.147 0.000 1.017 257 D CB -0.464 40.263 40.800 -0.123 0.000 0.725 257 D HN 0.731 nan 8.370 nan 0.000 0.843 258 E N 0.388 120.533 120.200 -0.092 0.000 2.158 258 E HA -0.149 4.202 4.350 0.001 0.000 0.191 258 E C 2.350 178.916 176.600 -0.057 0.000 0.982 258 E CA 0.891 57.253 56.400 -0.064 0.000 0.823 258 E CB -0.566 29.102 29.700 -0.055 0.000 0.766 258 E HN 0.521 nan 8.360 nan 0.000 0.468 259 R N 0.012 120.472 120.500 -0.067 0.000 2.377 259 R HA -0.007 4.334 4.340 0.001 0.000 0.207 259 R C 0.458 176.735 176.300 -0.040 0.000 1.075 259 R CA 1.092 57.161 56.100 -0.051 0.000 1.035 259 R CB -0.089 30.178 30.300 -0.055 0.000 0.857 259 R HN 0.174 nan 8.270 nan 0.000 0.475 260 E N -0.945 119.230 120.200 -0.041 0.000 2.777 260 E HA 0.267 4.618 4.350 0.001 0.000 0.103 260 E C 0.730 177.314 176.600 -0.027 0.000 1.454 260 E CA 0.219 56.601 56.400 -0.029 0.000 0.881 260 E CB -0.514 29.172 29.700 -0.023 0.000 1.988 260 E HN -0.074 nan 8.360 nan 0.000 0.584 261 G N -0.568 108.219 108.800 -0.022 0.000 2.572 261 G HA2 0.420 4.381 3.960 0.001 0.000 0.216 261 G HA3 0.420 4.381 3.960 0.001 0.000 0.216 261 G C 0.595 175.482 174.900 -0.021 0.000 1.133 261 G CA 0.774 45.862 45.100 -0.019 0.000 0.791 261 G HN 0.881 nan 8.290 nan 0.000 0.538 262 G N -1.590 107.192 108.800 -0.030 0.000 2.539 262 G HA2 0.050 4.010 3.960 0.001 0.000 0.686 262 G HA3 0.050 4.010 3.960 0.001 0.000 0.686 262 G C -0.075 174.809 174.900 -0.027 0.000 1.258 262 G CA -0.356 44.723 45.100 -0.034 0.000 0.846 262 G HN 0.507 nan 8.290 nan 0.000 0.647 263 L N -0.221 120.981 121.223 -0.035 0.000 3.617 263 L HA 0.218 4.558 4.340 0.001 0.000 0.336 263 L C 2.617 179.487 176.870 -0.001 0.000 1.141 263 L CA -0.322 54.511 54.840 -0.013 0.000 1.225 263 L CB -0.023 42.013 42.059 -0.039 0.000 1.725 263 L HN 0.590 nan 8.230 nan 0.000 0.621 264 R N 0.853 121.340 120.500 -0.021 0.000 2.096 264 R HA -0.187 4.153 4.340 0.001 0.000 0.240 264 R C 1.771 178.077 176.300 0.010 0.000 1.139 264 R CA 1.786 57.879 56.100 -0.012 0.000 0.952 264 R CB -0.421 29.865 30.300 -0.023 0.000 0.854 264 R HN 0.340 nan 8.270 nan 0.000 0.436 265 N N 1.162 119.871 118.700 0.014 0.000 2.069 265 N HA -0.206 4.535 4.740 0.001 0.000 0.196 265 N C 1.866 177.407 175.510 0.053 0.000 1.024 265 N CA 1.539 54.606 53.050 0.028 0.000 0.869 265 N CB -0.291 38.215 38.487 0.031 0.000 1.035 265 N HN 0.212 nan 8.380 nan 0.000 0.434 266 L N 0.645 121.910 121.223 0.069 0.000 2.129 266 L HA -0.167 4.174 4.340 0.001 0.000 0.212 266 L C 2.200 179.149 176.870 0.132 0.000 1.087 266 L CA 0.735 55.637 54.840 0.104 0.000 0.757 266 L CB -0.499 41.624 42.059 0.106 0.000 0.896 266 L HN 0.161 nan 8.230 nan 0.000 0.434 267 L N -0.254 121.025 121.223 0.093 0.000 2.353 267 L HA -0.165 4.176 4.340 0.001 0.000 0.220 267 L C 1.217 178.070 176.870 -0.029 0.000 1.133 267 L CA 1.055 55.934 54.840 0.064 0.000 0.798 267 L CB -0.665 41.408 42.059 0.022 0.000 0.922 267 L HN 0.394 nan 8.230 nan 0.000 0.445 268 N N -1.236 117.454 118.700 -0.017 0.000 2.362 268 N HA -0.055 4.685 4.740 0.001 0.000 0.204 268 N C -0.057 175.526 175.510 0.121 0.000 1.166 268 N CA -0.359 52.640 53.050 -0.085 0.000 0.831 268 N CB 0.101 38.556 38.487 -0.053 0.000 1.008 268 N HN 0.248 nan 8.380 nan 0.000 0.472 269 W N 1.086 122.414 121.300 0.046 0.000 2.251 269 W HA 0.262 4.922 4.660 0.001 0.000 0.327 269 W C 1.243 177.841 176.519 0.132 0.000 1.361 269 W CA 0.841 58.228 57.345 0.071 0.000 1.234 269 W CB 0.150 29.640 29.460 0.050 0.000 1.212 269 W HN 0.238 nan 8.180 nan 0.000 0.557 270 G N 3.510 111.867 108.800 -0.739 0.000 2.179 270 G HA2 -0.415 3.545 3.960 0.001 0.000 0.260 270 G HA3 -0.415 3.545 3.960 0.001 0.000 0.260 270 G C 0.708 175.327 174.900 -0.468 0.000 0.977 270 G CA 0.727 45.361 45.100 -0.776 0.000 0.641 270 G HN 0.715 nan 8.290 nan 0.000 0.533 271 H N 0.184 119.023 119.070 -0.385 0.000 2.562 271 H HA 0.343 4.900 4.556 0.001 0.000 0.267 271 H C 2.655 177.709 175.328 -0.458 0.000 0.959 271 H CA 1.281 57.028 56.048 -0.501 0.000 1.204 271 H CB 0.295 29.707 29.762 -0.584 0.000 1.430 271 H HN 0.397 nan 8.280 nan 0.000 0.545 272 S N 0.369 115.970 115.700 -0.165 0.000 2.348 272 S HA -0.102 4.368 4.470 0.001 0.000 0.221 272 S C 1.974 176.519 174.600 -0.092 0.000 1.033 272 S CA 1.141 59.283 58.200 -0.096 0.000 1.010 272 S CB -0.001 63.168 63.200 -0.051 0.000 0.891 272 S HN 0.281 nan 8.310 nan 0.000 0.442 273 I N 1.594 122.085 120.570 -0.131 0.000 2.333 273 I HA -0.024 4.146 4.170 0.001 0.000 0.246 273 I C 2.737 178.777 176.117 -0.129 0.000 1.106 273 I CA 1.214 62.445 61.300 -0.115 0.000 1.411 273 I CB -2.110 35.809 38.000 -0.136 0.000 1.082 273 I HN 0.354 nan 8.210 nan 0.000 0.420 274 G N 0.398 109.068 108.800 -0.217 0.000 2.469 274 G HA2 -0.267 3.693 3.960 0.001 0.000 0.219 274 G HA3 -0.267 3.693 3.960 0.001 0.000 0.219 274 G C 1.596 176.456 174.900 -0.066 0.000 1.150 274 G CA 0.897 45.851 45.100 -0.243 0.000 0.763 274 G HN 0.480 nan 8.290 nan 0.000 0.561 275 H N 0.071 119.084 119.070 -0.095 0.000 2.395 275 H HA 0.150 4.706 4.556 0.001 0.000 0.299 275 H C 2.975 178.279 175.328 -0.040 0.000 1.070 275 H CA 0.338 56.373 56.048 -0.023 0.000 1.356 275 H CB 0.198 29.979 29.762 0.032 0.000 1.401 275 H HN 0.446 nan 8.280 nan 0.000 0.524 276 A N 1.237 124.100 122.820 0.071 0.000 1.877 276 A HA -0.152 4.169 4.320 0.001 0.000 0.216 276 A C 2.352 179.933 177.584 -0.006 0.000 1.186 276 A CA 1.261 53.304 52.037 0.010 0.000 0.620 276 A CB -0.694 18.298 19.000 -0.014 0.000 0.822 276 A HN 0.285 nan 8.150 nan 0.000 0.443 277 I N -0.606 119.949 120.570 -0.024 0.000 2.163 277 I HA -0.287 3.883 4.170 0.001 0.000 0.243 277 I C 2.593 178.697 176.117 -0.022 0.000 1.085 277 I CA 1.944 63.221 61.300 -0.039 0.000 1.347 277 I CB -0.361 37.599 38.000 -0.067 0.000 1.044 277 I HN 0.564 nan 8.210 nan 0.000 0.408 278 E N 1.310 121.506 120.200 -0.007 0.000 2.153 278 E HA -0.245 4.106 4.350 0.001 0.000 0.194 278 E C 2.193 178.796 176.600 0.005 0.000 0.988 278 E CA 1.215 57.621 56.400 0.009 0.000 0.811 278 E CB -0.036 29.696 29.700 0.054 0.000 0.746 278 E HN 0.493 nan 8.360 nan 0.000 0.466 279 A N 0.535 123.355 122.820 0.000 0.000 2.019 279 A HA -0.133 4.188 4.320 0.001 0.000 0.219 279 A C 1.991 179.576 177.584 0.002 0.000 1.164 279 A CA 1.234 53.266 52.037 -0.009 0.000 0.644 279 A CB -0.363 18.626 19.000 -0.018 0.000 0.805 279 A HN 0.363 nan 8.150 nan 0.000 0.449 280 I N -1.244 119.327 120.570 0.002 0.000 2.685 280 I HA -0.035 4.136 4.170 0.001 0.000 0.251 280 I C 1.969 178.089 176.117 0.003 0.000 1.102 280 I CA 0.503 61.806 61.300 0.006 0.000 1.442 280 I CB -0.292 37.706 38.000 -0.004 0.000 1.194 280 I HN 0.165 nan 8.210 nan 0.000 0.448 281 L N 0.256 121.477 121.223 -0.004 0.000 2.376 281 L HA -0.014 4.327 4.340 0.001 0.000 0.219 281 L C 1.436 178.308 176.870 0.004 0.000 1.133 281 L CA 0.358 55.197 54.840 -0.002 0.000 0.816 281 L CB -0.707 41.346 42.059 -0.010 0.000 0.933 281 L HN 0.239 nan 8.230 nan 0.000 0.449 282 T N 1.137 115.694 114.554 0.005 0.000 2.900 282 T HA 0.102 4.452 4.350 0.001 0.000 0.307 282 T C -1.402 173.301 174.700 0.006 0.000 1.065 282 T CA -1.189 60.915 62.100 0.007 0.000 1.105 282 T CB 1.054 69.926 68.868 0.006 0.000 0.979 282 T HN 0.034 nan 8.240 nan 0.000 0.544 283 P HA 0.116 nan 4.420 nan 0.000 0.255 283 P C 0.755 178.061 177.300 0.011 0.000 1.248 283 P CA 0.204 63.309 63.100 0.008 0.000 0.807 283 P CB 0.405 32.108 31.700 0.005 0.000 1.150 284 Q N 0.076 119.882 119.800 0.010 0.000 2.061 284 Q HA -0.050 4.291 4.340 0.001 0.000 0.204 284 Q C 1.027 177.034 176.000 0.012 0.000 0.984 284 Q CA 1.198 57.008 55.803 0.011 0.000 0.846 284 Q CB -0.384 28.360 28.738 0.011 0.000 0.902 284 Q HN 0.272 nan 8.270 nan 0.000 0.421 285 I N 1.162 121.738 120.570 0.010 0.000 2.359 285 I HA 0.182 4.352 4.170 0.001 0.000 0.294 285 I C 0.191 176.317 176.117 0.016 0.000 0.987 285 I CA -0.703 60.602 61.300 0.008 0.000 1.225 285 I CB 0.626 38.625 38.000 -0.003 0.000 1.366 285 I HN 0.116 nan 8.210 nan 0.000 0.466 286 L N 4.243 125.479 121.223 0.021 0.000 2.472 286 L HA 0.100 4.440 4.340 0.001 0.000 0.260 286 L C 1.791 178.691 176.870 0.051 0.000 1.209 286 L CA -0.329 54.537 54.840 0.043 0.000 0.817 286 L CB 0.063 42.149 42.059 0.044 0.000 1.106 286 L HN 0.612 nan 8.230 nan 0.000 0.479 287 H N 1.175 120.235 119.070 -0.015 0.000 2.290 287 H HA -0.133 4.423 4.556 0.001 0.000 0.298 287 H C 1.793 177.098 175.328 -0.040 0.000 1.087 287 H CA 2.067 58.105 56.048 -0.017 0.000 1.291 287 H CB -0.130 29.634 29.762 0.003 0.000 1.369 287 H HN 0.759 nan 8.280 nan 0.000 0.492 288 G N -0.132 108.634 108.800 -0.058 0.000 2.422 288 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 288 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 288 G C 1.525 176.341 174.900 -0.141 0.000 1.146 288 G CA 0.805 45.825 45.100 -0.133 0.000 0.769 288 G HN 0.563 nan 8.290 nan 0.000 0.547 289 E N -0.406 119.746 120.200 -0.079 0.000 2.110 289 E HA -0.120 4.231 4.350 0.001 0.000 0.193 289 E C 2.562 179.096 176.600 -0.109 0.000 0.988 289 E CA 1.065 57.427 56.400 -0.064 0.000 0.804 289 E CB -0.230 29.455 29.700 -0.024 0.000 0.745 289 E HN 0.443 nan 8.360 nan 0.000 0.458 290 C N 0.346 119.561 119.300 -0.142 0.000 2.457 290 C HA -0.034 4.426 4.460 0.001 0.000 0.278 290 C C 2.728 177.559 174.990 -0.264 0.000 1.309 290 C CA 0.104 59.022 59.018 -0.166 0.000 1.735 290 C CB -0.492 27.170 27.740 -0.130 0.000 1.992 290 C HN 0.249 nan 8.230 nan 0.000 0.493 291 V N 1.497 121.171 119.914 -0.400 0.000 2.515 291 V HA -0.178 3.943 4.120 0.001 0.000 0.250 291 V C 2.669 178.538 176.094 -0.375 0.000 1.058 291 V CA 2.018 63.999 62.300 -0.531 0.000 1.064 291 V CB -1.198 30.182 31.823 -0.738 0.000 0.675 291 V HN 0.590 nan 8.190 nan 0.000 0.461 292 A N 0.410 123.080 122.820 -0.250 0.000 1.858 292 A HA -0.194 4.127 4.320 0.001 0.000 0.216 292 A C 2.162 179.646 177.584 -0.167 0.000 1.190 292 A CA 2.048 53.986 52.037 -0.166 0.000 0.617 292 A CB -0.556 18.390 19.000 -0.089 0.000 0.827 292 A HN 0.494 nan 8.150 nan 0.000 0.443 293 I N -0.211 120.269 120.570 -0.151 0.000 2.286 293 I HA -0.209 3.962 4.170 0.001 0.000 0.248 293 I C 2.648 178.659 176.117 -0.177 0.000 1.115 293 I CA 1.079 62.301 61.300 -0.129 0.000 1.392 293 I CB -0.675 37.263 38.000 -0.104 0.000 1.065 293 I HN 0.412 nan 8.210 nan 0.000 0.418 294 G N 0.668 109.320 108.800 -0.246 0.000 2.422 294 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 294 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 294 G C 1.745 176.400 174.900 -0.407 0.000 1.146 294 G CA 0.447 45.367 45.100 -0.301 0.000 0.769 294 G HN 0.225 nan 8.290 nan 0.000 0.547 295 M N -0.021 119.283 119.600 -0.494 0.000 2.117 295 M HA -0.062 4.418 4.480 0.001 0.000 0.262 295 M C 2.691 178.785 176.300 -0.342 0.000 1.065 295 M CA 0.940 55.798 55.300 -0.737 0.000 1.114 295 M CB -0.322 31.914 32.600 -0.607 0.000 1.361 295 M HN 0.120 nan 8.290 nan 0.000 0.408 296 V N 0.273 120.088 119.914 -0.165 0.000 2.261 296 V HA -0.268 3.852 4.120 0.001 0.000 0.246 296 V C 2.317 178.384 176.094 -0.044 0.000 1.047 296 V CA 1.758 64.031 62.300 -0.045 0.000 1.015 296 V CB -0.604 31.199 31.823 -0.034 0.000 0.642 296 V HN 0.333 nan 8.190 nan 0.000 0.446 297 K N 0.387 120.733 120.400 -0.091 0.000 2.009 297 K HA -0.167 4.153 4.320 0.001 0.000 0.210 297 K C 2.110 178.680 176.600 -0.051 0.000 1.049 297 K CA 1.669 57.913 56.287 -0.072 0.000 0.929 297 K CB -0.489 31.954 32.500 -0.095 0.000 0.714 297 K HN 0.536 nan 8.250 nan 0.000 0.440 298 E N -0.501 119.635 120.200 -0.106 0.000 2.204 298 E HA -0.157 4.193 4.350 0.001 0.000 0.195 298 E C 1.809 178.491 176.600 0.137 0.000 0.990 298 E CA 0.929 57.308 56.400 -0.036 0.000 0.821 298 E CB -0.064 29.516 29.700 -0.200 0.000 0.750 298 E HN 0.355 nan 8.360 nan 0.000 0.477 299 A N 1.213 124.132 122.820 0.165 0.000 1.929 299 A HA -0.159 4.162 4.320 0.001 0.000 0.216 299 A C 2.066 179.732 177.584 0.136 0.000 1.176 299 A CA 0.910 53.111 52.037 0.274 0.000 0.628 299 A CB -0.135 19.051 19.000 0.311 0.000 0.816 299 A HN 0.034 nan 8.150 nan 0.000 0.444 300 E N -0.174 120.074 120.200 0.081 0.000 2.077 300 E HA -0.163 4.187 4.350 0.001 0.000 0.193 300 E C 1.967 178.611 176.600 0.074 0.000 0.989 300 E CA 1.167 57.601 56.400 0.057 0.000 0.800 300 E CB -0.433 29.279 29.700 0.020 0.000 0.746 300 E HN 0.470 nan 8.360 nan 0.000 0.452 301 L N 0.947 122.211 121.223 0.068 0.000 1.990 301 L HA -0.180 4.160 4.340 0.001 0.000 0.213 301 L C 2.243 179.171 176.870 0.097 0.000 1.072 301 L CA 2.618 57.512 54.840 0.091 0.000 0.755 301 L CB -0.985 41.112 42.059 0.064 0.000 0.889 301 L HN 0.074 nan 8.230 nan 0.000 0.432 302 A N -0.605 122.258 122.820 0.072 0.000 1.978 302 A HA -0.255 4.065 4.320 0.001 0.000 0.220 302 A C 2.561 180.140 177.584 -0.009 0.000 1.170 302 A CA 1.864 53.907 52.037 0.009 0.000 0.636 302 A CB -0.716 18.300 19.000 0.026 0.000 0.810 302 A HN 0.561 nan 8.150 nan 0.000 0.448 303 R N -1.467 119.055 120.500 0.037 0.000 2.090 303 R HA -0.172 4.169 4.340 0.001 0.000 0.228 303 R C 2.116 178.444 176.300 0.046 0.000 1.110 303 R CA 1.666 57.782 56.100 0.028 0.000 0.973 303 R CB -0.410 29.916 30.300 0.044 0.000 0.869 303 R HN 0.716 nan 8.270 nan 0.000 0.440 304 H N 0.501 119.559 119.070 -0.022 0.000 2.421 304 H HA -0.018 4.539 4.556 0.001 0.000 0.298 304 H C 1.436 176.743 175.328 -0.034 0.000 1.087 304 H CA 1.449 57.484 56.048 -0.022 0.000 1.330 304 H CB -0.071 29.682 29.762 -0.015 0.000 1.388 304 H HN 0.169 nan 8.280 nan 0.000 0.526 305 L N -0.615 120.525 121.223 -0.139 0.000 2.612 305 L HA 0.205 4.545 4.340 0.001 0.000 0.230 305 L C 1.410 178.173 176.870 -0.179 0.000 1.140 305 L CA 0.389 55.103 54.840 -0.210 0.000 0.896 305 L CB -0.085 41.876 42.059 -0.163 0.000 1.065 305 L HN 0.563 nan 8.230 nan 0.000 0.447 306 G N 0.663 109.382 108.800 -0.134 0.000 2.198 306 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 306 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 306 G C 0.660 175.498 174.900 -0.102 0.000 1.025 306 G CA 0.591 45.632 45.100 -0.098 0.000 0.769 306 G HN 0.465 nan 8.290 nan 0.000 0.507 307 I N -1.629 118.860 120.570 -0.135 0.000 3.790 307 I HA 0.322 4.492 4.170 0.001 0.000 0.305 307 I C 0.786 176.854 176.117 -0.082 0.000 1.253 307 I CA -0.007 61.196 61.300 -0.162 0.000 1.355 307 I CB 0.357 38.127 38.000 -0.384 0.000 1.137 307 I HN 0.203 nan 8.210 nan 0.000 0.435 308 L N 1.378 122.563 121.223 -0.063 0.000 2.341 308 L HA 0.440 4.781 4.340 0.001 0.000 0.278 308 L C -0.105 176.749 176.870 -0.027 0.000 1.005 308 L CA -0.586 54.230 54.840 -0.041 0.000 0.818 308 L CB 1.222 43.267 42.059 -0.025 0.000 1.259 308 L HN -0.165 nan 8.230 nan 0.000 0.418 309 K N 2.504 122.886 120.400 -0.031 0.000 2.401 309 K HA 0.344 4.665 4.320 0.001 0.000 0.278 309 K C 1.241 177.833 176.600 -0.014 0.000 1.018 309 K CA 1.019 57.292 56.287 -0.022 0.000 0.981 309 K CB 1.148 33.630 32.500 -0.029 0.000 0.933 309 K HN 0.766 nan 8.250 nan 0.000 0.477 310 G N 1.894 110.692 108.800 -0.004 0.000 2.462 310 G HA2 -0.187 3.773 3.960 0.001 0.000 0.220 310 G HA3 -0.187 3.773 3.960 0.001 0.000 0.220 310 G C 1.074 175.977 174.900 0.005 0.000 1.121 310 G CA 0.909 46.013 45.100 0.006 0.000 0.758 310 G HN 0.459 nan 8.290 nan 0.000 0.559 311 V N 1.145 121.056 119.914 -0.004 0.000 2.515 311 V HA -0.069 4.051 4.120 0.001 0.000 0.250 311 V C 3.206 179.289 176.094 -0.017 0.000 1.058 311 V CA 1.727 64.024 62.300 -0.005 0.000 1.064 311 V CB -0.581 31.237 31.823 -0.010 0.000 0.675 311 V HN 0.461 nan 8.190 nan 0.000 0.461 312 A N -0.133 122.662 122.820 -0.041 0.000 1.930 312 A HA -0.109 4.212 4.320 0.001 0.000 0.217 312 A C 2.392 179.955 177.584 -0.036 0.000 1.175 312 A CA 1.735 53.722 52.037 -0.085 0.000 0.627 312 A CB -0.530 18.401 19.000 -0.115 0.000 0.815 312 A HN 0.322 nan 8.150 nan 0.000 0.443 313 V N 0.075 119.994 119.914 0.008 0.000 2.261 313 V HA -0.248 3.873 4.120 0.001 0.000 0.246 313 V C 2.813 178.945 176.094 0.063 0.000 1.047 313 V CA 2.434 64.765 62.300 0.052 0.000 1.015 313 V CB -0.897 30.954 31.823 0.048 0.000 0.642 313 V HN 0.574 nan 8.190 nan 0.000 0.446 314 S N -0.387 115.341 115.700 0.047 0.000 2.370 314 S HA -0.228 4.242 4.470 0.001 0.000 0.226 314 S C 2.048 176.702 174.600 0.089 0.000 1.033 314 S CA 1.646 59.881 58.200 0.059 0.000 1.011 314 S CB -0.358 62.868 63.200 0.043 0.000 0.852 314 S HN 0.544 nan 8.310 nan 0.000 0.457 315 R N 0.684 121.234 120.500 0.085 0.000 2.073 315 R HA 0.040 4.381 4.340 0.001 0.000 0.234 315 R C 2.257 178.730 176.300 0.288 0.000 1.134 315 R CA 1.356 57.551 56.100 0.158 0.000 0.952 315 R CB -0.559 29.786 30.300 0.076 0.000 0.850 315 R HN 0.382 nan 8.270 nan 0.000 0.433 316 I N 0.554 121.263 120.570 0.232 0.000 2.264 316 I HA -0.264 3.906 4.170 0.001 0.000 0.248 316 I C 2.214 178.492 176.117 0.268 0.000 1.111 316 I CA 1.153 62.669 61.300 0.361 0.000 1.382 316 I CB -0.185 37.989 38.000 0.289 0.000 1.060 316 I HN 0.008 nan 8.210 nan 0.000 0.418 317 V N 0.684 120.703 119.914 0.175 0.000 2.323 317 V HA -0.212 3.908 4.120 0.001 0.000 0.244 317 V C 2.461 178.628 176.094 0.122 0.000 1.041 317 V CA 1.532 63.906 62.300 0.122 0.000 1.025 317 V CB -0.597 31.276 31.823 0.083 0.000 0.656 317 V HN 0.331 nan 8.190 nan 0.000 0.451 318 K N -0.509 119.970 120.400 0.131 0.000 2.097 318 K HA -0.129 4.192 4.320 0.001 0.000 0.205 318 K C 2.257 178.935 176.600 0.129 0.000 1.050 318 K CA 1.559 57.913 56.287 0.111 0.000 0.938 318 K CB -1.326 31.235 32.500 0.103 0.000 0.718 318 K HN 0.533 nan 8.250 nan 0.000 0.442 319 C N 1.203 120.616 119.300 0.187 0.000 2.453 319 C HA -0.018 4.443 4.460 0.001 0.000 0.277 319 C C 2.734 177.861 174.990 0.229 0.000 1.262 319 C CA 0.392 59.518 59.018 0.180 0.000 1.718 319 C CB -1.017 26.787 27.740 0.106 0.000 2.031 319 C HN 0.372 nan 8.230 nan 0.000 0.480 320 L N 1.125 122.457 121.223 0.182 0.000 1.994 320 L HA -0.103 4.238 4.340 0.001 0.000 0.208 320 L C 3.008 179.972 176.870 0.157 0.000 1.071 320 L CA 1.804 56.738 54.840 0.157 0.000 0.745 320 L CB -0.851 41.269 42.059 0.102 0.000 0.892 320 L HN 0.411 nan 8.230 nan 0.000 0.431 321 A N 0.013 122.900 122.820 0.111 0.000 1.908 321 A HA -0.210 4.110 4.320 0.001 0.000 0.218 321 A C 2.505 180.123 177.584 0.057 0.000 1.181 321 A CA 1.806 53.888 52.037 0.075 0.000 0.627 321 A CB -0.781 18.252 19.000 0.055 0.000 0.818 321 A HN 0.427 nan 8.150 nan 0.000 0.445 322 A N -1.940 120.907 122.820 0.046 0.000 2.024 322 A HA -0.087 4.233 4.320 0.001 0.000 0.220 322 A C 1.842 179.314 177.584 -0.187 0.000 1.164 322 A CA 1.454 53.448 52.037 -0.072 0.000 0.643 322 A CB -0.654 18.282 19.000 -0.106 0.000 0.806 322 A HN 0.615 nan 8.150 nan 0.000 0.451 323 Y N -1.040 119.279 120.300 0.032 0.000 2.466 323 Y HA 0.347 4.898 4.550 0.001 0.000 0.272 323 Y C 1.736 177.678 175.900 0.069 0.000 1.169 323 Y CA 0.355 58.491 58.100 0.059 0.000 1.285 323 Y CB 0.202 38.698 38.460 0.060 0.000 1.078 323 Y HN 0.445 nan 8.280 nan 0.000 0.523 324 G N 0.448 109.327 108.800 0.131 0.000 2.132 324 G HA2 -0.258 3.702 3.960 0.001 0.000 0.234 324 G HA3 -0.258 3.702 3.960 0.001 0.000 0.234 324 G C -0.135 174.823 174.900 0.097 0.000 0.989 324 G CA -0.156 45.004 45.100 0.099 0.000 0.676 324 G HN 0.227 nan 8.290 nan 0.000 0.522 325 L N 1.668 122.953 121.223 0.103 0.000 2.343 325 L HA 0.518 4.858 4.340 0.001 0.000 0.275 325 L C -1.387 175.507 176.870 0.040 0.000 1.056 325 L CA -2.309 52.570 54.840 0.064 0.000 0.804 325 L CB 1.387 43.479 42.059 0.054 0.000 1.203 325 L HN -0.027 nan 8.230 nan 0.000 0.440 326 P HA 0.087 nan 4.420 nan 0.000 0.275 326 P C -0.139 177.159 177.300 -0.003 0.000 1.227 326 P CA -0.237 62.867 63.100 0.006 0.000 0.781 326 P CB 1.097 32.794 31.700 -0.005 0.000 0.906 327 T N -2.229 112.325 114.554 0.002 0.000 3.145 327 T HA 0.315 4.666 4.350 0.001 0.000 0.281 327 T C 0.354 175.047 174.700 -0.011 0.000 1.003 327 T CA -0.289 61.810 62.100 -0.001 0.000 0.901 327 T CB -0.492 68.388 68.868 0.020 0.000 1.112 327 T HN 0.601 nan 8.240 nan 0.000 0.535 328 S N -0.133 115.557 115.700 -0.016 0.000 2.567 328 S HA 0.518 4.988 4.470 0.001 0.000 0.270 328 S C 0.259 174.846 174.600 -0.022 0.000 1.152 328 S CA -0.983 57.206 58.200 -0.019 0.000 0.835 328 S CB 0.704 63.900 63.200 -0.008 0.000 1.115 328 S HN 0.076 nan 8.310 nan 0.000 0.459 329 L N 0.910 122.118 121.223 -0.026 0.000 2.217 329 L HA 0.148 4.489 4.340 0.001 0.000 0.211 329 L C 1.782 178.645 176.870 -0.011 0.000 1.107 329 L CA 0.924 55.748 54.840 -0.027 0.000 0.783 329 L CB -0.363 41.673 42.059 -0.038 0.000 0.919 329 L HN 0.681 nan 8.230 nan 0.000 0.442 330 K N -0.034 120.364 120.400 -0.003 0.000 2.520 330 K HA 0.042 4.362 4.320 0.001 0.000 0.205 330 K C 0.117 176.720 176.600 0.006 0.000 1.035 330 K CA -0.218 56.073 56.287 0.006 0.000 1.188 330 K CB -0.110 32.397 32.500 0.011 0.000 0.894 330 K HN 0.167 nan 8.250 nan 0.000 0.497 331 D N 0.790 121.192 120.400 0.002 0.000 2.493 331 D HA -0.040 4.600 4.640 0.001 0.000 0.240 331 D C 0.998 177.303 176.300 0.007 0.000 1.142 331 D CA 0.014 54.017 54.000 0.005 0.000 0.872 331 D CB 1.220 42.022 40.800 0.003 0.000 1.173 331 D HN 0.222 nan 8.370 nan 0.000 0.467 332 A N 5.742 128.567 122.820 0.009 0.000 1.892 332 A HA -0.252 4.069 4.320 0.001 0.000 0.218 332 A C 2.181 179.771 177.584 0.010 0.000 1.188 332 A CA 1.480 53.523 52.037 0.010 0.000 0.631 332 A CB -0.238 18.768 19.000 0.009 0.000 0.822 332 A HN 0.758 nan 8.150 nan 0.000 0.447 333 R N -0.605 119.902 120.500 0.011 0.000 2.091 333 R HA -0.065 4.276 4.340 0.001 0.000 0.238 333 R C 2.027 178.334 176.300 0.011 0.000 1.136 333 R CA 1.665 57.772 56.100 0.012 0.000 0.959 333 R CB -0.515 29.794 30.300 0.015 0.000 0.856 333 R HN 0.599 nan 8.270 nan 0.000 0.437 334 I N 0.499 121.074 120.570 0.009 0.000 2.226 334 I HA -0.276 3.894 4.170 0.001 0.000 0.245 334 I C 2.379 178.501 176.117 0.009 0.000 1.100 334 I CA 1.382 62.686 61.300 0.007 0.000 1.374 334 I CB -0.250 37.750 38.000 0.000 0.000 1.057 334 I HN 0.151 nan 8.210 nan 0.000 0.413 335 R N 0.758 121.265 120.500 0.011 0.000 2.073 335 R HA -0.203 4.138 4.340 0.001 0.000 0.234 335 R C 2.375 178.683 176.300 0.014 0.000 1.134 335 R CA 1.381 57.490 56.100 0.014 0.000 0.952 335 R CB -0.417 29.892 30.300 0.015 0.000 0.850 335 R HN 0.295 nan 8.270 nan 0.000 0.433 336 K N 1.285 121.692 120.400 0.012 0.000 2.057 336 K HA -0.126 4.194 4.320 0.001 0.000 0.207 336 K C 2.004 178.611 176.600 0.012 0.000 1.049 336 K CA 1.268 57.562 56.287 0.011 0.000 0.931 336 K CB -0.030 32.476 32.500 0.011 0.000 0.714 336 K HN 0.168 nan 8.250 nan 0.000 0.440 337 L N 0.557 121.788 121.223 0.012 0.000 2.217 337 L HA -0.079 4.262 4.340 0.001 0.000 0.211 337 L C 2.016 178.893 176.870 0.012 0.000 1.107 337 L CA 1.459 56.306 54.840 0.012 0.000 0.783 337 L CB -0.285 41.782 42.059 0.013 0.000 0.919 337 L HN 0.343 nan 8.230 nan 0.000 0.442 338 T N -4.177 110.385 114.554 0.013 0.000 3.069 338 T HA 0.442 4.792 4.350 0.001 0.000 0.252 338 T C 1.141 175.851 174.700 0.017 0.000 1.053 338 T CA 0.269 62.378 62.100 0.015 0.000 0.964 338 T CB 0.599 69.476 68.868 0.015 0.000 1.005 338 T HN 0.255 nan 8.240 nan 0.000 0.532 339 A N 0.739 123.568 122.820 0.015 0.000 2.816 339 A HA 0.146 4.466 4.320 0.001 0.000 0.270 339 A C 1.556 179.151 177.584 0.019 0.000 1.413 339 A CA 0.965 53.011 52.037 0.015 0.000 0.866 339 A CB -2.240 16.768 19.000 0.013 0.000 1.032 339 A HN 2.263 nan 8.150 nan 0.000 0.642 340 G N -1.899 106.915 108.800 0.024 0.000 2.270 340 G HA2 -0.144 3.816 3.960 0.001 0.000 0.224 340 G HA3 -0.144 3.816 3.960 0.001 0.000 0.224 340 G C -0.205 174.725 174.900 0.050 0.000 1.079 340 G CA 0.508 45.628 45.100 0.033 0.000 0.807 340 G HN 1.016 nan 8.290 nan 0.000 0.492 341 K N -0.010 120.418 120.400 0.046 0.000 2.401 341 K HA 0.270 4.590 4.320 0.001 0.000 0.278 341 K C 0.195 176.849 176.600 0.091 0.000 1.018 341 K CA -0.349 55.972 56.287 0.058 0.000 0.981 341 K CB 0.401 32.920 32.500 0.032 0.000 0.933 341 K HN 0.477 nan 8.250 nan 0.000 0.477 342 H N 1.935 121.008 119.070 0.004 0.000 2.488 342 H HA 0.216 4.773 4.556 0.001 0.000 0.322 342 H C -1.123 174.209 175.328 0.007 0.000 1.078 342 H CA -0.588 55.462 56.048 0.004 0.000 1.260 342 H CB 0.619 30.383 29.762 0.003 0.000 1.425 342 H HN 0.481 nan 8.280 nan 0.000 0.471 343 C N 6.043 125.029 119.300 -0.523 0.000 2.184 343 C HA 0.335 4.796 4.460 0.001 0.000 0.328 343 C C 0.310 174.939 174.990 -0.603 0.000 1.081 343 C CA -0.686 58.091 59.018 -0.401 0.000 1.533 343 C CB -1.836 25.785 27.740 -0.198 0.000 1.905 343 C HN 0.914 nan 8.230 nan 0.000 0.439 344 S N 2.031 117.402 115.700 -0.548 0.000 2.593 344 S HA 0.290 4.760 4.470 0.001 0.000 0.269 344 S C 1.091 175.630 174.600 -0.102 0.000 1.334 344 S CA -0.555 57.492 58.200 -0.255 0.000 1.015 344 S CB 0.824 64.037 63.200 0.021 0.000 0.912 344 S HN 0.450 nan 8.310 nan 0.000 0.541 345 V N 1.519 121.412 119.914 -0.034 0.000 2.343 345 V HA -0.158 3.963 4.120 0.001 0.000 0.247 345 V C 2.108 178.207 176.094 0.008 0.000 1.051 345 V CA 2.288 64.578 62.300 -0.016 0.000 1.036 345 V CB -1.247 30.575 31.823 -0.002 0.000 0.654 345 V HN 0.852 nan 8.190 nan 0.000 0.451 346 D N -0.433 119.981 120.400 0.023 0.000 2.084 346 D HA -0.197 4.443 4.640 0.001 0.000 0.194 346 D C 2.201 178.547 176.300 0.077 0.000 0.990 346 D CA 1.386 55.410 54.000 0.040 0.000 0.826 346 D CB -0.301 40.514 40.800 0.024 0.000 0.971 346 D HN 0.373 nan 8.370 nan 0.000 0.453 347 Q N 0.309 120.147 119.800 0.063 0.000 2.112 347 Q HA -0.123 4.218 4.340 0.001 0.000 0.206 347 Q C 1.968 178.050 176.000 0.137 0.000 0.987 347 Q CA 1.272 57.146 55.803 0.118 0.000 0.858 347 Q CB -0.372 28.403 28.738 0.062 0.000 0.905 347 Q HN 0.344 nan 8.270 nan 0.000 0.420 348 L N -0.953 120.301 121.223 0.052 0.000 2.056 348 L HA -0.167 4.174 4.340 0.001 0.000 0.207 348 L C 2.303 179.199 176.870 0.043 0.000 1.078 348 L CA 0.841 55.696 54.840 0.025 0.000 0.749 348 L CB -0.409 41.640 42.059 -0.017 0.000 0.901 348 L HN 0.354 nan 8.230 nan 0.000 0.433 349 M N -1.196 118.443 119.600 0.065 0.000 2.175 349 M HA -0.202 4.278 4.480 0.001 0.000 0.264 349 M C 2.269 178.640 176.300 0.120 0.000 1.063 349 M CA 1.604 56.947 55.300 0.070 0.000 1.119 349 M CB -1.068 31.572 32.600 0.067 0.000 1.377 349 M HN 0.182 nan 8.290 nan 0.000 0.415 350 F N 2.357 122.305 119.950 -0.004 0.000 2.031 350 F HA -0.206 4.321 4.527 0.000 0.000 0.295 350 F C 1.894 177.696 175.800 0.003 0.000 1.133 350 F CA 1.778 59.779 58.000 0.001 0.000 1.188 350 F CB -1.000 38.000 39.000 0.000 0.000 0.974 350 F HN 0.194 nan 8.300 nan 0.000 0.473 351 N N 0.261 118.871 118.700 -0.151 0.000 2.182 351 N HA -0.220 4.520 4.740 0.001 0.000 0.192 351 N C 0.771 176.170 175.510 -0.184 0.000 1.007 351 N CA 1.433 54.334 53.050 -0.248 0.000 0.873 351 N CB -0.429 38.017 38.487 -0.068 0.000 0.998 351 N HN 0.364 nan 8.380 nan 0.000 0.436 367 L N 4.874 126.214 121.223 0.195 0.000 2.334 367 L HA 0.667 5.008 4.340 0.001 0.000 0.275 367 L C -0.567 176.325 176.870 0.035 0.000 1.036 367 L CA -0.658 54.265 54.840 0.138 0.000 0.807 367 L CB 1.802 43.882 42.059 0.036 0.000 1.231 367 L HN 0.413 nan 8.230 nan 0.000 0.438 368 L N 1.323 122.513 121.223 -0.055 0.000 2.325 368 L HA 0.335 4.675 4.340 0.001 0.000 0.278 368 L C 0.851 177.673 176.870 -0.079 0.000 1.023 368 L CA -0.191 54.538 54.840 -0.186 0.000 0.811 368 L CB 2.037 43.843 42.059 -0.423 0.000 1.249 368 L HN 0.783 nan 8.230 nan 0.000 0.431 369 S N 0.627 116.301 115.700 -0.044 0.000 2.523 369 S HA 0.568 5.039 4.470 0.001 0.000 0.217 369 S C 0.270 174.837 174.600 -0.055 0.000 0.996 369 S CA 0.144 58.346 58.200 0.003 0.000 0.921 369 S CB 0.663 63.933 63.200 0.115 0.000 0.829 369 S HN 0.755 nan 8.310 nan 0.000 0.495 370 A N 0.716 123.465 122.820 -0.117 0.000 2.550 370 A HA 0.478 4.798 4.320 0.001 0.000 0.295 370 A C -1.134 176.314 177.584 -0.226 0.000 1.001 370 A CA -0.923 51.027 52.037 -0.145 0.000 0.660 370 A CB -0.053 18.886 19.000 -0.103 0.000 1.308 370 A HN 0.174 nan 8.150 nan 0.000 0.426 371 I N 1.726 122.131 120.570 -0.275 0.000 2.742 371 I HA 0.305 4.475 4.170 0.001 0.000 0.287 371 I C 1.614 177.571 176.117 -0.268 0.000 1.186 371 I CA 2.419 63.483 61.300 -0.393 0.000 1.417 371 I CB -0.540 37.126 38.000 -0.558 0.000 1.377 371 I HN 1.807 nan 8.210 nan 0.000 0.556 372 G N 4.887 113.536 108.800 -0.252 0.000 2.176 372 G HA2 -0.214 3.747 3.960 0.001 0.000 0.253 372 G HA3 -0.214 3.747 3.960 0.001 0.000 0.253 372 G C 0.347 175.163 174.900 -0.140 0.000 0.979 372 G CA 0.114 45.119 45.100 -0.158 0.000 0.641 372 G HN 0.606 nan 8.290 nan 0.000 0.530 373 T N 1.731 116.184 114.554 -0.169 0.000 3.050 373 T HA 0.543 4.894 4.350 0.001 0.000 0.310 373 T C -2.886 171.735 174.700 -0.131 0.000 0.978 373 T CA -0.760 61.267 62.100 -0.121 0.000 1.013 373 T CB 3.251 72.067 68.868 -0.086 0.000 1.000 373 T HN 0.033 nan 8.240 nan 0.000 0.447 374 P HA 0.249 nan 4.420 nan 0.000 0.274 374 P C 0.025 177.334 177.300 0.016 0.000 1.246 374 P CA -0.545 62.509 63.100 -0.077 0.000 0.795 374 P CB 0.798 32.466 31.700 -0.054 0.000 1.006 375 Y N 1.114 121.370 120.300 -0.073 0.000 2.109 375 Y HA -0.004 4.547 4.550 0.001 0.000 0.281 375 Y C 0.774 176.658 175.900 -0.027 0.000 1.113 375 Y CA 1.564 59.638 58.100 -0.044 0.000 1.098 375 Y CB -0.169 38.275 38.460 -0.025 0.000 0.996 375 Y HN 0.345 nan 8.280 nan 0.000 0.485 376 E N -1.049 119.136 120.200 -0.025 0.000 2.239 376 E HA 0.165 4.515 4.350 0.001 0.000 0.261 376 E C 0.854 177.432 176.600 -0.037 0.000 1.016 376 E CA 0.338 56.669 56.400 -0.114 0.000 0.882 376 E CB 1.407 31.098 29.700 -0.015 0.000 1.190 376 E HN 0.293 nan 8.360 nan 0.000 0.415 377 T N -0.888 113.640 114.554 -0.043 0.000 3.163 377 T HA -0.013 4.337 4.350 0.001 0.000 0.260 377 T C 0.505 175.210 174.700 0.010 0.000 1.156 377 T CA 0.239 62.330 62.100 -0.015 0.000 1.072 377 T CB -0.194 68.662 68.868 -0.021 0.000 0.937 377 T HN 0.348 nan 8.240 nan 0.000 0.528 378 R N -0.320 120.193 120.500 0.021 0.000 2.747 378 R HA 0.710 5.051 4.340 0.001 0.000 0.272 378 R C -1.246 175.092 176.300 0.064 0.000 1.032 378 R CA -0.633 55.489 56.100 0.038 0.000 0.896 378 R CB 0.593 30.908 30.300 0.025 0.000 1.253 378 R HN 0.054 nan 8.270 nan 0.000 0.461 379 A N 1.434 124.295 122.820 0.068 0.000 2.548 379 A HA 0.346 4.667 4.320 0.001 0.000 0.247 379 A C -0.121 177.515 177.584 0.086 0.000 1.067 379 A CA 0.147 52.235 52.037 0.086 0.000 0.757 379 A CB -0.239 18.802 19.000 0.070 0.000 0.996 379 A HN 0.609 nan 8.150 nan 0.000 0.504 380 S N 0.740 116.507 115.700 0.111 0.000 2.632 380 S HA 0.431 4.902 4.470 0.001 0.000 0.271 380 S C 0.069 174.717 174.600 0.079 0.000 1.260 380 S CA -0.633 57.636 58.200 0.114 0.000 1.010 380 S CB 1.366 64.666 63.200 0.167 0.000 0.965 380 S HN 0.574 nan 8.310 nan 0.000 0.534 381 V N 2.979 122.935 119.914 0.069 0.000 2.364 381 V HA 0.374 4.495 4.120 0.001 0.000 0.272 381 V C -0.185 175.934 176.094 0.043 0.000 1.036 381 V CA -0.384 61.946 62.300 0.050 0.000 0.880 381 V CB 0.732 32.581 31.823 0.043 0.000 0.991 381 V HN 0.623 nan 8.190 nan 0.000 0.460 382 V N 3.560 123.497 119.914 0.037 0.000 2.715 382 V HA 0.749 4.869 4.120 0.001 0.000 0.310 382 V C 0.507 176.620 176.094 0.031 0.000 1.054 382 V CA -0.895 61.424 62.300 0.031 0.000 0.928 382 V CB 2.010 33.853 31.823 0.033 0.000 1.007 382 V HN 0.946 nan 8.190 nan 0.000 0.437 383 A N 2.363 125.201 122.820 0.031 0.000 2.440 383 A HA 0.260 4.581 4.320 0.001 0.000 0.251 383 A C 1.207 178.812 177.584 0.035 0.000 1.089 383 A CA -0.274 51.782 52.037 0.032 0.000 0.779 383 A CB -0.137 18.881 19.000 0.031 0.000 1.022 383 A HN 0.907 nan 8.150 nan 0.000 0.492 384 N N 1.541 120.259 118.700 0.031 0.000 2.192 384 N HA -0.198 4.543 4.740 0.001 0.000 0.188 384 N C 1.344 176.872 175.510 0.030 0.000 1.013 384 N CA 1.752 54.820 53.050 0.030 0.000 0.863 384 N CB -0.079 38.426 38.487 0.031 0.000 0.990 384 N HN 0.833 nan 8.380 nan 0.000 0.430 385 E N 1.440 121.661 120.200 0.034 0.000 2.072 385 E HA -0.146 4.205 4.350 0.001 0.000 0.191 385 E C 1.073 177.700 176.600 0.046 0.000 0.985 385 E CA 0.925 57.346 56.400 0.036 0.000 0.801 385 E CB -0.575 29.148 29.700 0.039 0.000 0.750 385 E HN 0.384 nan 8.360 nan 0.000 0.452 386 D N 0.960 121.404 120.400 0.074 0.000 2.178 386 D HA -0.079 4.562 4.640 0.001 0.000 0.202 386 D C 2.035 178.371 176.300 0.060 0.000 0.974 386 D CA 0.608 54.686 54.000 0.131 0.000 0.841 386 D CB 0.078 40.977 40.800 0.164 0.000 0.953 386 D HN 0.162 nan 8.370 nan 0.000 0.478 387 I N 1.017 121.608 120.570 0.035 0.000 2.202 387 I HA -0.163 4.008 4.170 0.001 0.000 0.242 387 I C 2.437 178.544 176.117 -0.017 0.000 1.091 387 I CA 0.881 62.186 61.300 0.009 0.000 1.368 387 I CB -0.945 37.063 38.000 0.013 0.000 1.058 387 I HN -0.049 nan 8.210 nan 0.000 0.410 388 R N 0.510 121.004 120.500 -0.010 0.000 2.105 388 R HA -0.133 4.208 4.340 0.001 0.000 0.239 388 R C 2.370 178.641 176.300 -0.048 0.000 1.135 388 R CA 1.357 57.445 56.100 -0.019 0.000 0.967 388 R CB -0.419 29.878 30.300 -0.004 0.000 0.861 388 R HN 0.237 nan 8.270 nan 0.000 0.442 389 V N 0.382 120.250 119.914 -0.076 0.000 2.233 389 V HA -0.252 3.869 4.120 0.001 0.000 0.247 389 V C 2.356 178.347 176.094 -0.172 0.000 1.050 389 V CA 1.939 64.150 62.300 -0.148 0.000 1.010 389 V CB -0.616 31.039 31.823 -0.281 0.000 0.637 389 V HN 0.125 nan 8.190 nan 0.000 0.444 390 V N -0.361 119.438 119.914 -0.191 0.000 2.453 390 V HA -0.231 3.889 4.120 0.001 0.000 0.252 390 V C 2.245 178.288 176.094 -0.084 0.000 1.068 390 V CA 1.650 63.866 62.300 -0.139 0.000 1.070 390 V CB -0.676 31.093 31.823 -0.091 0.000 0.664 390 V HN 0.404 nan 8.190 nan 0.000 0.461 391 L N 0.003 121.184 121.223 -0.069 0.000 2.478 391 L HA 0.277 4.618 4.340 0.001 0.000 0.223 391 L C 1.438 178.281 176.870 -0.045 0.000 1.140 391 L CA 0.539 55.347 54.840 -0.052 0.000 0.842 391 L CB -1.101 40.932 42.059 -0.043 0.000 0.953 391 L HN 0.260 nan 8.230 nan 0.000 0.452 392 A N 0.998 123.788 122.820 -0.051 0.000 2.498 392 A HA 0.428 4.749 4.320 0.001 0.000 0.239 392 A C -1.641 175.925 177.584 -0.029 0.000 1.068 392 A CA -0.800 51.215 52.037 -0.037 0.000 0.766 392 A CB -0.711 18.262 19.000 -0.045 0.000 1.003 392 A HN 0.140 nan 8.150 nan 0.000 0.497 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 393 P CB 0.000 31.705 31.700 0.009 0.000 0.726