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 1sg6_1_A 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 VSAXXXXXGL RNLLNWGHSI GHAIEAILTP QILHGECVAI GMVKEAELAR DATA SEQUENCE HLGILKGVAV SRIVKCLAAY GLPTSLKDAR IRKLTAGKHC SVDQLMFNMA DATA SEQUENCE LDXXXXXXXK KIVLLSAIGT PYETRASVVA NEDIRVVLA 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 0.000 177.273 177.300 -0.046 0.000 1.155 4 P CA 0.000 63.061 63.100 -0.064 0.000 0.800 4 P CB 0.000 31.607 31.700 -0.155 0.000 0.726 5 T N 3.035 117.564 114.554 -0.041 0.000 2.902 5 T HA 0.262 4.612 4.350 0.001 0.000 0.301 5 T C 0.027 174.702 174.700 -0.041 0.000 1.012 5 T CA 0.055 62.138 62.100 -0.029 0.000 1.151 5 T CB 0.434 69.288 68.868 -0.023 0.000 0.946 5 T HN 0.199 nan 8.240 nan 0.000 0.542 6 K N 2.847 123.232 120.400 -0.025 0.000 2.316 6 K HA 0.654 4.975 4.320 0.001 0.000 0.251 6 K C -0.771 175.814 176.600 -0.025 0.000 0.934 6 K CA -0.735 55.535 56.287 -0.028 0.000 0.802 6 K CB 2.217 34.709 32.500 -0.013 0.000 1.171 6 K HN 0.471 nan 8.250 nan 0.000 0.426 7 I N 1.284 121.834 120.570 -0.034 0.000 2.533 7 I HA 0.198 4.369 4.170 0.001 0.000 0.290 7 I C -0.342 175.755 176.117 -0.033 0.000 1.056 7 I CA -0.737 60.547 61.300 -0.027 0.000 1.057 7 I CB 2.280 40.264 38.000 -0.027 0.000 1.240 7 I HN 0.484 nan 8.210 nan 0.000 0.423 8 S N 6.097 121.784 115.700 -0.022 0.000 2.601 8 S HA 0.639 5.109 4.470 0.001 0.000 0.271 8 S C -0.418 174.164 174.600 -0.030 0.000 1.305 8 S CA -0.405 57.778 58.200 -0.028 0.000 1.022 8 S CB 1.407 64.597 63.200 -0.016 0.000 0.940 8 S HN 0.524 nan 8.310 nan 0.000 0.525 9 I N 2.487 123.029 120.570 -0.046 0.000 2.610 9 I HA 0.300 4.471 4.170 0.001 0.000 0.289 9 I C -0.709 175.371 176.117 -0.062 0.000 1.163 9 I CA -0.850 60.417 61.300 -0.055 0.000 1.044 9 I CB 0.836 38.795 38.000 -0.068 0.000 1.251 9 I HN 0.727 nan 8.210 nan 0.000 0.424 10 L N 7.830 129.016 121.223 -0.061 0.000 3.839 10 L HA -0.288 4.052 4.340 0.001 0.000 0.416 10 L C 1.078 177.917 176.870 -0.053 0.000 1.195 10 L CA 0.911 55.714 54.840 -0.062 0.000 0.946 10 L CB -1.913 40.103 42.059 -0.071 0.000 1.891 10 L HN 1.167 nan 8.230 nan 0.000 0.963 11 G N -1.167 107.608 108.800 -0.042 0.000 2.268 11 G HA2 -0.283 3.678 3.960 0.001 0.000 0.240 11 G HA3 -0.283 3.678 3.960 0.001 0.000 0.240 11 G C 0.378 175.257 174.900 -0.035 0.000 1.010 11 G CA 0.431 45.511 45.100 -0.034 0.000 0.618 11 G HN 0.450 nan 8.290 nan 0.000 0.516 12 R N 0.470 120.942 120.500 -0.047 0.000 2.668 12 R HA 0.582 4.923 4.340 0.001 0.000 0.279 12 R C -0.278 175.992 176.300 -0.050 0.000 0.976 12 R CA -0.645 55.425 56.100 -0.049 0.000 0.978 12 R CB 1.382 31.643 30.300 -0.066 0.000 1.133 12 R HN 0.224 nan 8.270 nan 0.000 0.484 13 E N 1.312 121.486 120.200 -0.042 0.000 2.201 13 E HA 0.019 4.370 4.350 0.001 0.000 0.272 13 E C 0.263 176.826 176.600 -0.062 0.000 1.228 13 E CA -0.253 56.123 56.400 -0.041 0.000 1.305 13 E CB 0.224 29.912 29.700 -0.021 0.000 1.381 13 E HN 0.685 nan 8.360 nan 0.000 0.475 14 S N 2.502 118.148 115.700 -0.091 0.000 2.478 14 S HA 0.093 4.564 4.470 0.001 0.000 0.222 14 S C 0.862 175.357 174.600 -0.176 0.000 1.008 14 S CA -0.164 57.952 58.200 -0.141 0.000 0.928 14 S CB 0.011 63.115 63.200 -0.160 0.000 0.781 14 S HN 0.368 nan 8.310 nan 0.000 0.518 15 I N 2.448 122.941 120.570 -0.129 0.000 2.352 15 I HA 0.370 4.540 4.170 0.001 0.000 0.290 15 I C -0.687 175.367 176.117 -0.106 0.000 1.036 15 I CA -0.385 60.840 61.300 -0.126 0.000 1.336 15 I CB 0.963 38.910 38.000 -0.087 0.000 1.407 15 I HN 0.199 nan 8.210 nan 0.000 0.497 16 I N 6.423 126.923 120.570 -0.117 0.000 2.410 16 I HA 0.588 4.759 4.170 0.001 0.000 0.286 16 I C -0.163 175.914 176.117 -0.067 0.000 1.009 16 I CA -0.384 60.863 61.300 -0.088 0.000 1.111 16 I CB 1.765 39.729 38.000 -0.061 0.000 1.262 16 I HN 0.588 nan 8.210 nan 0.000 0.443 17 A N 4.463 127.232 122.820 -0.085 0.000 2.386 17 A HA 0.895 5.216 4.320 0.001 0.000 0.311 17 A C -1.158 176.366 177.584 -0.099 0.000 1.068 17 A CA -0.295 51.691 52.037 -0.086 0.000 0.743 17 A CB 1.985 20.935 19.000 -0.082 0.000 1.258 17 A HN 0.722 nan 8.150 nan 0.000 0.429 18 D N -0.331 119.996 120.400 -0.122 0.000 2.972 18 D HA 0.291 4.931 4.640 0.001 0.000 0.294 18 D C -1.729 174.492 176.300 -0.131 0.000 1.211 18 D CA -0.424 53.528 54.000 -0.081 0.000 0.732 18 D CB 0.206 40.986 40.800 -0.033 0.000 1.257 18 D HN 0.298 nan 8.370 nan 0.000 0.435 19 F N 1.077 120.999 119.950 -0.045 0.000 2.420 19 F HA 0.502 5.029 4.527 0.001 0.000 0.352 19 F C 1.773 177.541 175.800 -0.053 0.000 1.108 19 F CA 1.314 59.278 58.000 -0.059 0.000 1.162 19 F CB 1.671 40.622 39.000 -0.082 0.000 1.118 19 F HN 0.635 nan 8.300 nan 0.000 0.510 20 G N 2.839 111.697 108.800 0.098 0.000 2.176 20 G HA2 -0.272 3.689 3.960 0.001 0.000 0.232 20 G HA3 -0.272 3.689 3.960 0.001 0.000 0.232 20 G C 1.037 176.000 174.900 0.104 0.000 0.986 20 G CA 0.187 45.345 45.100 0.097 0.000 0.643 20 G HN 0.648 nan 8.290 nan 0.000 0.522 21 L N -0.822 120.446 121.223 0.074 0.000 2.013 21 L HA -0.105 4.235 4.340 0.001 0.000 0.212 21 L C 2.647 179.641 176.870 0.208 0.000 1.073 21 L CA 2.254 57.167 54.840 0.123 0.000 0.753 21 L CB -0.395 41.707 42.059 0.071 0.000 0.890 21 L HN 0.580 nan 8.230 nan 0.000 0.432 22 W N 1.451 122.719 121.300 -0.054 0.000 2.338 22 W HA -0.218 4.443 4.660 0.001 0.000 0.304 22 W C 2.562 179.152 176.519 0.118 0.000 1.212 22 W CA 1.411 58.753 57.345 -0.005 0.000 1.264 22 W CB -0.055 29.299 29.460 -0.177 0.000 1.142 22 W HN 0.138 nan 8.180 nan 0.000 0.512 23 R N -0.162 120.454 120.500 0.192 0.000 2.115 23 R HA -0.084 4.257 4.340 0.001 0.000 0.226 23 R C 1.138 177.470 176.300 0.053 0.000 1.100 23 R CA 1.592 57.757 56.100 0.109 0.000 0.980 23 R CB -0.390 30.004 30.300 0.158 0.000 0.875 23 R HN 0.423 nan 8.270 nan 0.000 0.445 24 N N -2.337 116.416 118.700 0.088 0.000 2.301 24 N HA -0.017 4.724 4.740 0.001 0.000 0.247 24 N C -0.057 175.523 175.510 0.117 0.000 1.347 24 N CA -0.101 52.991 53.050 0.070 0.000 0.844 24 N CB 0.520 39.053 38.487 0.077 0.000 1.332 24 N HN 0.109 nan 8.380 nan 0.000 0.494 25 Y N 0.510 120.800 120.300 -0.017 0.000 2.844 25 Y HA 0.259 4.809 4.550 0.001 0.000 0.256 25 Y C 1.842 177.704 175.900 -0.063 0.000 1.134 25 Y CA 0.276 58.368 58.100 -0.013 0.000 1.209 25 Y CB 0.153 38.634 38.460 0.034 0.000 1.418 25 Y HN -0.138 nan 8.280 nan 0.000 0.459 26 V N 1.544 121.527 119.914 0.115 0.000 2.231 26 V HA -0.375 3.745 4.120 0.001 0.000 0.248 26 V C 2.641 178.703 176.094 -0.054 0.000 1.054 26 V CA 2.492 64.704 62.300 -0.145 0.000 1.015 26 V CB -1.667 30.013 31.823 -0.238 0.000 0.638 26 V HN 0.516 nan 8.190 nan 0.000 0.444 27 A N 0.085 122.913 122.820 0.014 0.000 1.892 27 A HA -0.335 3.985 4.320 0.001 0.000 0.218 27 A C 2.371 179.829 177.584 -0.209 0.000 1.188 27 A CA 2.601 54.556 52.037 -0.137 0.000 0.631 27 A CB -0.658 18.083 19.000 -0.433 0.000 0.822 27 A HN 0.593 nan 8.150 nan 0.000 0.447 28 K N -0.487 119.778 120.400 -0.225 0.000 2.032 28 K HA -0.269 4.051 4.320 0.001 0.000 0.209 28 K C 1.721 178.203 176.600 -0.196 0.000 1.048 28 K CA 2.190 58.336 56.287 -0.235 0.000 0.927 28 K CB -0.394 31.952 32.500 -0.256 0.000 0.712 28 K HN 0.396 nan 8.250 nan 0.000 0.441 29 D N 0.412 120.684 120.400 -0.212 0.000 2.144 29 D HA -0.104 4.536 4.640 0.001 0.000 0.199 29 D C 2.121 178.476 176.300 0.092 0.000 0.984 29 D CA 0.925 54.874 54.000 -0.085 0.000 0.834 29 D CB 0.060 40.865 40.800 0.008 0.000 0.955 29 D HN 0.246 nan 8.370 nan 0.000 0.465 30 L N 0.126 121.418 121.223 0.115 0.000 2.017 30 L HA -0.141 4.200 4.340 0.001 0.000 0.208 30 L C 2.287 179.263 176.870 0.178 0.000 1.073 30 L CA 0.465 55.439 54.840 0.223 0.000 0.745 30 L CB -0.331 41.855 42.059 0.213 0.000 0.894 30 L HN 0.190 nan 8.230 nan 0.000 0.432 31 I N -0.103 120.460 120.570 -0.012 0.000 2.286 31 I HA -0.243 3.927 4.170 0.001 0.000 0.248 31 I C 2.747 178.893 176.117 0.049 0.000 1.115 31 I CA 1.966 63.260 61.300 -0.009 0.000 1.392 31 I CB -1.120 36.763 38.000 -0.195 0.000 1.065 31 I HN 0.384 nan 8.210 nan 0.000 0.418 32 S N -0.314 115.394 115.700 0.014 0.000 2.421 32 S HA -0.038 4.432 4.470 0.001 0.000 0.224 32 S C 1.472 176.105 174.600 0.056 0.000 1.035 32 S CA 0.609 58.820 58.200 0.018 0.000 0.953 32 S CB -0.116 63.070 63.200 -0.023 0.000 0.810 32 S HN 0.291 nan 8.310 nan 0.000 0.497 33 D N 0.245 120.696 120.400 0.086 0.000 2.338 33 D HA 0.234 4.874 4.640 0.001 0.000 0.208 33 D C 0.089 176.465 176.300 0.125 0.000 0.997 33 D CA 0.409 54.469 54.000 0.099 0.000 0.880 33 D CB 0.282 41.150 40.800 0.113 0.000 0.980 33 D HN 0.403 nan 8.370 nan 0.000 0.509 34 C N 1.131 120.544 119.300 0.188 0.000 2.808 34 C HA 0.410 4.870 4.460 0.001 0.000 0.261 34 C C 0.515 175.657 174.990 0.254 0.000 1.574 34 C CA -1.212 57.934 59.018 0.214 0.000 1.611 34 C CB -1.341 26.573 27.740 0.290 0.000 2.726 34 C HN 0.117 nan 8.230 nan 0.000 0.528 35 S N 1.831 117.642 115.700 0.185 0.000 2.593 35 S HA 0.297 4.768 4.470 0.001 0.000 0.300 35 S C 0.109 174.777 174.600 0.114 0.000 1.267 35 S CA 0.919 59.228 58.200 0.181 0.000 1.065 35 S CB 0.236 63.501 63.200 0.108 0.000 0.807 35 S HN 0.817 nan 8.310 nan 0.000 0.499 36 S N 2.051 117.817 115.700 0.111 0.000 2.595 36 S HA 0.470 4.940 4.470 0.001 0.000 0.270 36 S C 0.668 175.277 174.600 0.014 0.000 1.145 36 S CA 0.002 58.162 58.200 -0.068 0.000 0.825 36 S CB 0.862 63.838 63.200 -0.373 0.000 1.107 36 S HN 0.955 nan 8.310 nan 0.000 0.461 37 T N -0.540 114.011 114.554 -0.005 0.000 3.057 37 T HA 0.295 4.645 4.350 0.001 0.000 0.254 37 T C 0.425 175.175 174.700 0.083 0.000 1.094 37 T CA 0.495 62.640 62.100 0.075 0.000 1.088 37 T CB -0.214 68.683 68.868 0.048 0.000 0.934 37 T HN 0.543 nan 8.240 nan 0.000 0.497 38 T N 1.685 116.190 114.554 -0.082 0.000 2.937 38 T HA 0.544 4.895 4.350 0.001 0.000 0.297 38 T C -1.863 172.674 174.700 -0.270 0.000 0.991 38 T CA -0.558 61.503 62.100 -0.064 0.000 0.990 38 T CB 1.116 69.960 68.868 -0.040 0.000 0.991 38 T HN 0.198 nan 8.240 nan 0.000 0.440 39 Y N 1.322 121.678 120.300 0.094 0.000 2.341 39 Y HA 0.587 5.137 4.550 0.001 0.000 0.338 39 Y C -0.172 175.769 175.900 0.068 0.000 0.965 39 Y CA -1.112 57.045 58.100 0.095 0.000 1.108 39 Y CB 1.528 40.043 38.460 0.091 0.000 1.180 39 Y HN 0.331 nan 8.280 nan 0.000 0.458 40 V N 5.645 125.689 119.914 0.216 0.000 2.357 40 V HA 0.326 4.446 4.120 0.001 0.000 0.284 40 V C -0.485 175.747 176.094 0.231 0.000 1.018 40 V CA -0.844 61.597 62.300 0.234 0.000 0.841 40 V CB 1.626 33.568 31.823 0.199 0.000 0.991 40 V HN 0.664 nan 8.190 nan 0.000 0.437 41 L N 6.654 128.016 121.223 0.232 0.000 2.272 41 L HA 0.676 5.017 4.340 0.001 0.000 0.289 41 L C -0.792 176.158 176.870 0.133 0.000 1.032 41 L CA -0.243 54.713 54.840 0.194 0.000 0.810 41 L CB 1.388 43.583 42.059 0.227 0.000 1.205 41 L HN 0.439 nan 8.230 nan 0.000 0.422 42 V N 4.530 124.497 119.914 0.089 0.000 2.459 42 V HA 0.696 4.816 4.120 0.001 0.000 0.295 42 V C 0.072 176.182 176.094 0.027 0.000 1.029 42 V CA -0.246 62.081 62.300 0.045 0.000 0.874 42 V CB 1.624 33.437 31.823 -0.017 0.000 0.985 42 V HN 0.902 nan 8.190 nan 0.000 0.438 43 T N 2.330 116.902 114.554 0.031 0.000 2.661 43 T HA 0.457 4.808 4.350 0.001 0.000 0.305 43 T C -2.018 172.686 174.700 0.006 0.000 1.441 43 T CA -0.436 61.662 62.100 -0.004 0.000 0.999 43 T CB 1.901 70.765 68.868 -0.008 0.000 1.650 43 T HN 0.915 nan 8.240 nan 0.000 0.489 44 D N -0.828 119.567 120.400 -0.009 0.000 2.384 44 D HA 0.397 5.038 4.640 0.001 0.000 0.250 44 D C 1.504 177.801 176.300 -0.004 0.000 1.029 44 D CA 0.169 54.166 54.000 -0.005 0.000 0.990 44 D CB 0.682 41.478 40.800 -0.007 0.000 1.175 44 D HN 0.581 nan 8.370 nan 0.000 0.532 45 T N -1.872 112.675 114.554 -0.011 0.000 2.881 45 T HA -0.166 4.185 4.350 0.001 0.000 0.270 45 T C 1.217 175.921 174.700 0.008 0.000 1.068 45 T CA 0.915 63.010 62.100 -0.008 0.000 1.131 45 T CB -0.443 68.413 68.868 -0.019 0.000 0.871 45 T HN 0.294 nan 8.240 nan 0.000 0.479 46 N N 1.674 120.381 118.700 0.012 0.000 2.080 46 N HA 0.088 4.828 4.740 0.001 0.000 0.189 46 N C 1.918 177.454 175.510 0.044 0.000 1.036 46 N CA 1.347 54.410 53.050 0.023 0.000 0.846 46 N CB -0.394 38.108 38.487 0.025 0.000 1.015 46 N HN 0.464 nan 8.380 nan 0.000 0.423 47 I N 0.408 121.010 120.570 0.053 0.000 2.233 47 I HA -0.089 4.081 4.170 0.001 0.000 0.243 47 I C 2.446 178.651 176.117 0.147 0.000 1.093 47 I CA 1.151 62.518 61.300 0.112 0.000 1.380 47 I CB -0.676 37.334 38.000 0.017 0.000 1.067 47 I HN 0.116 nan 8.210 nan 0.000 0.413 48 G N 0.150 109.002 108.800 0.087 0.000 2.418 48 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 48 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 48 G C 1.739 176.699 174.900 0.099 0.000 1.158 48 G CA 0.937 46.103 45.100 0.110 0.000 0.771 48 G HN 0.351 nan 8.290 nan 0.000 0.545 49 S N 0.216 115.947 115.700 0.050 0.000 2.440 49 S HA -0.029 4.442 4.470 0.001 0.000 0.238 49 S C 2.103 176.698 174.600 -0.008 0.000 1.010 49 S CA 0.888 59.102 58.200 0.023 0.000 0.972 49 S CB -0.123 63.081 63.200 0.007 0.000 0.774 49 S HN 0.443 nan 8.310 nan 0.000 0.501 50 I N -1.520 119.018 120.570 -0.053 0.000 2.729 50 I HA 0.037 4.208 4.170 0.001 0.000 0.256 50 I C 1.329 177.258 176.117 -0.314 0.000 1.115 50 I CA 0.845 61.986 61.300 -0.265 0.000 1.446 50 I CB -0.028 37.655 38.000 -0.528 0.000 1.176 50 I HN 0.217 nan 8.210 nan 0.000 0.446 51 Y N 0.098 120.518 120.300 0.199 0.000 2.458 51 Y HA 0.095 4.645 4.550 0.001 0.000 0.254 51 Y C 2.547 178.780 175.900 0.556 0.000 1.120 51 Y CA 0.291 58.606 58.100 0.358 0.000 1.282 51 Y CB -0.511 38.071 38.460 0.202 0.000 1.109 51 Y HN -0.034 nan 8.280 nan 0.000 0.526 52 T N 1.193 116.036 114.554 0.481 0.000 2.737 52 T HA -0.097 4.253 4.350 0.001 0.000 0.265 52 T C -0.560 174.367 174.700 0.379 0.000 1.038 52 T CA 1.419 63.797 62.100 0.464 0.000 1.144 52 T CB -1.088 67.952 68.868 0.287 0.000 0.866 52 T HN 0.160 nan 8.240 nan 0.000 0.434 53 P HA -0.161 nan 4.420 nan 0.000 0.215 53 P C 2.056 179.462 177.300 0.177 0.000 1.163 53 P CA 1.836 65.043 63.100 0.179 0.000 0.894 53 P CB -0.259 31.516 31.700 0.124 0.000 0.791 54 S N -1.504 114.330 115.700 0.223 0.000 2.370 54 S HA -0.222 4.249 4.470 0.001 0.000 0.226 54 S C 1.957 176.613 174.600 0.093 0.000 1.033 54 S CA 1.137 59.436 58.200 0.164 0.000 1.011 54 S CB -1.803 61.533 63.200 0.227 0.000 0.852 54 S HN 0.029 nan 8.310 nan 0.000 0.457 55 F N 2.728 122.656 119.950 -0.037 0.000 2.186 55 F HA 0.086 4.613 4.527 0.001 0.000 0.299 55 F C 2.334 178.085 175.800 -0.081 0.000 1.090 55 F CA 1.379 59.214 58.000 -0.275 0.000 1.307 55 F CB -0.414 38.316 39.000 -0.452 0.000 1.019 55 F HN 0.235 nan 8.300 nan 0.000 0.489 56 E N -0.349 119.873 120.200 0.038 0.000 2.118 56 E HA -0.274 4.076 4.350 0.001 0.000 0.195 56 E C 1.974 178.541 176.600 -0.055 0.000 0.992 56 E CA 1.441 57.831 56.400 -0.016 0.000 0.804 56 E CB -0.208 29.534 29.700 0.071 0.000 0.741 56 E HN 0.352 nan 8.360 nan 0.000 0.458 57 E N 0.946 121.116 120.200 -0.050 0.000 2.072 57 E HA -0.077 4.274 4.350 0.001 0.000 0.190 57 E C 1.856 178.377 176.600 -0.132 0.000 0.982 57 E CA 1.250 57.616 56.400 -0.058 0.000 0.803 57 E CB -0.218 29.467 29.700 -0.025 0.000 0.755 57 E HN 0.197 nan 8.360 nan 0.000 0.453 58 A N -0.062 122.633 122.820 -0.208 0.000 1.933 58 A HA -0.138 4.182 4.320 0.001 0.000 0.218 58 A C 2.221 179.578 177.584 -0.377 0.000 1.175 58 A CA 1.439 53.307 52.037 -0.280 0.000 0.628 58 A CB -0.957 17.849 19.000 -0.323 0.000 0.814 58 A HN 0.448 nan 8.150 nan 0.000 0.444 59 F N 0.339 119.889 119.950 -0.667 0.000 2.084 59 F HA -0.126 4.401 4.527 0.001 0.000 0.296 59 F C 2.400 177.992 175.800 -0.347 0.000 1.111 59 F CA 2.009 59.631 58.000 -0.629 0.000 1.224 59 F CB -0.267 38.283 39.000 -0.749 0.000 0.991 59 F HN 0.187 nan 8.300 nan 0.000 0.471 60 R N 0.743 121.191 120.500 -0.087 0.000 2.096 60 R HA -0.256 4.085 4.340 0.001 0.000 0.240 60 R C 2.437 178.620 176.300 -0.196 0.000 1.139 60 R CA 2.160 58.206 56.100 -0.090 0.000 0.952 60 R CB -0.461 29.833 30.300 -0.009 0.000 0.854 60 R HN 0.310 nan 8.270 nan 0.000 0.436 61 K N -0.230 120.056 120.400 -0.189 0.000 2.057 61 K HA -0.137 4.183 4.320 0.001 0.000 0.207 61 K C 2.215 178.678 176.600 -0.227 0.000 1.049 61 K CA 1.216 57.399 56.287 -0.172 0.000 0.931 61 K CB 0.032 32.446 32.500 -0.143 0.000 0.714 61 K HN 0.039 nan 8.250 nan 0.000 0.440 62 R N -0.077 120.227 120.500 -0.326 0.000 2.115 62 R HA 0.000 4.341 4.340 0.001 0.000 0.226 62 R C 2.055 178.111 176.300 -0.405 0.000 1.100 62 R CA 1.268 57.151 56.100 -0.361 0.000 0.980 62 R CB -0.525 29.515 30.300 -0.434 0.000 0.875 62 R HN 0.304 nan 8.270 nan 0.000 0.445 63 A N 0.471 122.960 122.820 -0.551 0.000 2.067 63 A HA 0.120 4.440 4.320 0.001 0.000 0.217 63 A C 2.249 179.689 177.584 -0.240 0.000 1.156 63 A CA 1.094 52.845 52.037 -0.478 0.000 0.683 63 A CB -0.285 18.309 19.000 -0.676 0.000 0.808 63 A HN 0.268 nan 8.150 nan 0.000 0.455 64 A N 0.211 122.912 122.820 -0.199 0.000 1.948 64 A HA -0.251 4.070 4.320 0.001 0.000 0.220 64 A C 1.988 179.514 177.584 -0.096 0.000 1.177 64 A CA 1.950 53.916 52.037 -0.118 0.000 0.636 64 A CB -0.486 18.453 19.000 -0.102 0.000 0.815 64 A HN 0.682 nan 8.150 nan 0.000 0.449 65 E N -0.869 119.264 120.200 -0.112 0.000 2.072 65 E HA -0.082 4.269 4.350 0.001 0.000 0.190 65 E C -0.173 176.384 176.600 -0.072 0.000 0.982 65 E CA 0.165 56.514 56.400 -0.086 0.000 0.803 65 E CB -0.120 29.525 29.700 -0.093 0.000 0.755 65 E HN 0.508 nan 8.360 nan 0.000 0.453 66 I N 0.788 121.306 120.570 -0.087 0.000 2.696 66 I HA 0.041 4.212 4.170 0.001 0.000 0.284 66 I C 0.388 176.484 176.117 -0.036 0.000 1.129 66 I CA 0.831 62.096 61.300 -0.057 0.000 1.410 66 I CB 1.501 39.464 38.000 -0.061 0.000 1.399 66 I HN -0.118 nan 8.210 nan 0.000 0.579 67 T N 5.740 120.284 114.554 -0.016 0.000 3.071 67 T HA 0.565 4.915 4.350 0.001 0.000 0.311 67 T C -2.601 172.103 174.700 0.007 0.000 1.042 67 T CA -1.182 60.915 62.100 -0.004 0.000 1.028 67 T CB 0.850 69.713 68.868 -0.008 0.000 1.068 67 T HN 0.590 nan 8.240 nan 0.000 0.451 68 P HA 0.359 nan 4.420 nan 0.000 0.271 68 P C -0.372 176.945 177.300 0.028 0.000 1.216 68 P CA -0.393 62.719 63.100 0.020 0.000 0.776 68 P CB 0.715 32.431 31.700 0.026 0.000 0.881 69 S N 3.865 119.578 115.700 0.022 0.000 2.549 69 S HA 0.191 4.661 4.470 0.001 0.000 0.283 69 S C -1.537 173.116 174.600 0.088 0.000 1.320 69 S CA -0.594 57.620 58.200 0.023 0.000 1.058 69 S CB -0.192 63.009 63.200 0.002 0.000 0.882 69 S HN 0.502 nan 8.310 nan 0.000 0.498 70 P HA 0.257 nan 4.420 nan 0.000 0.274 70 P C -0.743 176.810 177.300 0.421 0.000 1.256 70 P CA -0.666 62.614 63.100 0.301 0.000 0.795 70 P CB 0.612 32.596 31.700 0.474 0.000 1.038 71 R N 0.335 121.078 120.500 0.405 0.000 2.732 71 R HA 0.747 5.087 4.340 0.001 0.000 0.278 71 R C -1.127 175.267 176.300 0.156 0.000 0.976 71 R CA -1.157 55.119 56.100 0.293 0.000 0.963 71 R CB 0.821 31.208 30.300 0.145 0.000 1.150 71 R HN 0.306 nan 8.270 nan 0.000 0.478 72 L N 2.994 124.128 121.223 -0.148 0.000 2.343 72 L HA 0.445 4.785 4.340 0.001 0.000 0.278 72 L C -1.530 175.306 176.870 -0.058 0.000 0.996 72 L CA -0.643 53.959 54.840 -0.395 0.000 0.831 72 L CB 1.526 42.929 42.059 -1.093 0.000 1.232 72 L HN 0.655 nan 8.230 nan 0.000 0.413 73 L N 6.108 127.385 121.223 0.089 0.000 2.317 73 L HA 0.593 4.933 4.340 0.001 0.000 0.281 73 L C -0.581 176.514 176.870 0.376 0.000 1.024 73 L CA -0.627 54.366 54.840 0.256 0.000 0.810 73 L CB 1.812 44.018 42.059 0.245 0.000 1.240 73 L HN 0.532 nan 8.230 nan 0.000 0.427 74 I N 2.432 123.230 120.570 0.381 0.000 2.433 74 I HA 0.309 4.479 4.170 0.001 0.000 0.292 74 I C -1.257 174.842 176.117 -0.030 0.000 1.001 74 I CA -0.675 60.747 61.300 0.203 0.000 1.119 74 I CB 1.948 40.031 38.000 0.138 0.000 1.289 74 I HN 0.431 nan 8.210 nan 0.000 0.438 75 Y N 5.863 125.949 120.300 -0.357 0.000 2.328 75 Y HA 0.443 4.994 4.550 0.001 0.000 0.336 75 Y C -0.889 174.809 175.900 -0.336 0.000 0.960 75 Y CA -0.832 56.857 58.100 -0.685 0.000 1.134 75 Y CB 1.385 39.237 38.460 -1.013 0.000 1.166 75 Y HN 0.521 nan 8.280 nan 0.000 0.464 76 N N 5.693 124.085 118.700 -0.514 0.000 2.446 76 N HA 0.402 5.143 4.740 0.001 0.000 0.265 76 N C -0.896 174.480 175.510 -0.223 0.000 0.975 76 N CA -0.928 51.984 53.050 -0.230 0.000 0.928 76 N CB 0.969 39.347 38.487 -0.181 0.000 1.160 76 N HN 0.355 nan 8.380 nan 0.000 0.495 77 R N 1.969 122.476 120.500 0.011 0.000 2.532 77 R HA 0.507 4.847 4.340 0.001 0.000 0.272 77 R C -2.438 173.862 176.300 0.000 0.000 1.032 77 R CA -2.068 54.069 56.100 0.062 0.000 1.089 77 R CB 0.464 30.837 30.300 0.123 0.000 1.098 77 R HN 0.363 nan 8.270 nan 0.000 0.526 78 P HA 0.160 nan 4.420 nan 0.000 0.275 78 P C -2.255 175.045 177.300 -0.000 0.000 1.228 78 P CA -1.029 62.066 63.100 -0.007 0.000 0.786 78 P CB 0.290 31.987 31.700 -0.004 0.000 0.927 79 P HA 0.275 nan 4.420 nan 0.000 0.274 79 P C -0.061 177.239 177.300 0.000 0.000 1.256 79 P CA 0.396 63.496 63.100 -0.001 0.000 0.795 79 P CB 0.423 32.124 31.700 0.001 0.000 1.038 80 G N 0.947 109.747 108.800 -0.001 0.000 2.650 80 G HA2 -0.132 3.828 3.960 0.001 0.000 0.686 80 G HA3 -0.132 3.828 3.960 0.001 0.000 0.686 80 G C 0.590 175.488 174.900 -0.003 0.000 1.205 80 G CA 0.075 45.175 45.100 -0.000 0.000 0.781 80 G HN 0.621 nan 8.290 nan 0.000 0.648 81 E N -0.455 119.742 120.200 -0.005 0.000 2.472 81 E HA -0.061 4.290 4.350 0.001 0.000 0.200 81 E C 2.328 178.925 176.600 -0.005 0.000 1.046 81 E CA 1.472 57.867 56.400 -0.009 0.000 0.871 81 E CB -0.184 29.508 29.700 -0.012 0.000 0.806 81 E HN 1.315 nan 8.360 nan 0.000 0.533 82 V N -1.260 118.653 119.914 -0.001 0.000 2.720 82 V HA -0.177 3.943 4.120 0.001 0.000 0.256 82 V C 2.023 178.119 176.094 0.004 0.000 1.082 82 V CA 1.697 63.998 62.300 0.002 0.000 1.101 82 V CB -0.367 31.459 31.823 0.004 0.000 0.693 82 V HN 0.154 nan 8.190 nan 0.000 0.479 83 S N -0.471 115.231 115.700 0.004 0.000 2.489 83 S HA 0.053 4.523 4.470 0.001 0.000 0.228 83 S C 1.247 175.848 174.600 0.002 0.000 0.995 83 S CA 0.484 58.688 58.200 0.007 0.000 0.934 83 S CB -0.314 62.892 63.200 0.010 0.000 0.771 83 S HN 0.690 nan 8.310 nan 0.000 0.522 84 K N 3.133 123.533 120.400 -0.000 0.000 2.307 84 K HA 0.142 4.462 4.320 0.001 0.000 0.240 84 K C -0.336 176.272 176.600 0.012 0.000 1.214 84 K CA -0.267 56.022 56.287 0.003 0.000 1.149 84 K CB -0.198 32.298 32.500 -0.007 0.000 1.668 84 K HN 0.342 nan 8.250 nan 0.000 0.314 85 S N 0.362 116.072 115.700 0.016 0.000 2.704 85 S HA 0.390 4.860 4.470 0.001 0.000 0.296 85 S C 0.739 175.356 174.600 0.028 0.000 1.138 85 S CA -1.050 57.163 58.200 0.021 0.000 0.875 85 S CB 1.630 64.837 63.200 0.012 0.000 1.151 85 S HN 0.479 nan 8.310 nan 0.000 0.500 86 R N -0.056 120.462 120.500 0.030 0.000 2.081 86 R HA -0.094 4.246 4.340 0.001 0.000 0.235 86 R C 2.299 178.598 176.300 -0.001 0.000 1.131 86 R CA 1.706 57.820 56.100 0.023 0.000 0.960 86 R CB -0.479 29.836 30.300 0.024 0.000 0.856 86 R HN 0.736 nan 8.270 nan 0.000 0.436 87 Q N 0.203 120.005 119.800 0.004 0.000 2.084 87 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 87 Q C 1.748 177.746 176.000 -0.002 0.000 0.978 87 Q CA 2.116 57.921 55.803 0.004 0.000 0.844 87 Q CB -0.227 28.518 28.738 0.012 0.000 0.898 87 Q HN 0.168 nan 8.270 nan 0.000 0.426 88 T N 0.328 114.879 114.554 -0.006 0.000 2.821 88 T HA -0.123 4.228 4.350 0.001 0.000 0.267 88 T C 1.559 176.208 174.700 -0.085 0.000 1.046 88 T CA 1.422 63.507 62.100 -0.024 0.000 1.139 88 T CB -0.200 68.659 68.868 -0.014 0.000 0.871 88 T HN 0.365 nan 8.240 nan 0.000 0.454 89 K N 1.175 121.529 120.400 -0.077 0.000 2.026 89 K HA -0.033 4.287 4.320 0.001 0.000 0.208 89 K C 2.454 178.982 176.600 -0.121 0.000 1.048 89 K CA 1.300 57.510 56.287 -0.128 0.000 0.929 89 K CB -0.320 32.100 32.500 -0.134 0.000 0.713 89 K HN 0.258 nan 8.250 nan 0.000 0.439 90 A N 1.336 124.112 122.820 -0.073 0.000 1.933 90 A HA -0.170 4.150 4.320 0.001 0.000 0.218 90 A C 1.626 179.206 177.584 -0.007 0.000 1.175 90 A CA 1.915 53.928 52.037 -0.041 0.000 0.628 90 A CB -0.503 18.484 19.000 -0.022 0.000 0.814 90 A HN 0.415 nan 8.150 nan 0.000 0.444 91 D N 0.086 120.484 120.400 -0.003 0.000 2.117 91 D HA -0.091 4.549 4.640 0.001 0.000 0.198 91 D C 1.869 178.192 176.300 0.039 0.000 0.982 91 D CA 1.046 55.083 54.000 0.060 0.000 0.828 91 D CB -0.315 40.546 40.800 0.102 0.000 0.967 91 D HN 0.526 nan 8.370 nan 0.000 0.464 92 I N 1.106 121.554 120.570 -0.204 0.000 2.252 92 I HA -0.230 3.940 4.170 0.001 0.000 0.245 92 I C 2.207 178.317 176.117 -0.011 0.000 1.102 92 I CA 1.099 62.160 61.300 -0.399 0.000 1.385 92 I CB -0.226 37.406 38.000 -0.613 0.000 1.064 92 I HN -0.015 nan 8.210 nan 0.000 0.414 93 E N 0.860 121.060 120.200 -0.001 0.000 2.051 93 E HA -0.238 4.113 4.350 0.001 0.000 0.192 93 E C 1.750 178.459 176.600 0.182 0.000 0.991 93 E CA 1.473 57.947 56.400 0.123 0.000 0.799 93 E CB -0.138 29.614 29.700 0.086 0.000 0.748 93 E HN 0.444 nan 8.360 nan 0.000 0.449 94 D N 0.128 120.612 120.400 0.141 0.000 2.123 94 D HA -0.176 4.464 4.640 0.001 0.000 0.196 94 D C 1.482 177.900 176.300 0.196 0.000 0.992 94 D CA 0.795 54.880 54.000 0.142 0.000 0.833 94 D CB -0.459 40.413 40.800 0.120 0.000 0.954 94 D HN 0.300 nan 8.370 nan 0.000 0.455 95 W N 1.079 122.419 121.300 0.068 0.000 2.358 95 W HA -0.126 4.535 4.660 0.001 0.000 0.303 95 W C 2.262 178.824 176.519 0.072 0.000 1.208 95 W CA 1.284 58.692 57.345 0.104 0.000 1.274 95 W CB -0.260 29.338 29.460 0.231 0.000 1.138 95 W HN -0.138 nan 8.180 nan 0.000 0.515 96 M N 0.068 119.757 119.600 0.149 0.000 2.159 96 M HA -0.192 4.288 4.480 0.001 0.000 0.263 96 M C 1.964 178.218 176.300 -0.077 0.000 1.063 96 M CA 1.539 56.762 55.300 -0.129 0.000 1.110 96 M CB -0.644 31.870 32.600 -0.142 0.000 1.374 96 M HN 0.016 nan 8.290 nan 0.000 0.411 97 L N -0.980 120.286 121.223 0.073 0.000 2.552 97 L HA -0.048 4.293 4.340 0.001 0.000 0.227 97 L C 1.716 178.571 176.870 -0.026 0.000 1.146 97 L CA 0.342 55.221 54.840 0.065 0.000 0.858 97 L CB -0.213 41.895 42.059 0.081 0.000 0.969 97 L HN 0.161 nan 8.230 nan 0.000 0.451 98 S N -1.462 114.182 115.700 -0.094 0.000 2.556 98 S HA 0.103 4.573 4.470 0.001 0.000 0.216 98 S C 0.777 175.270 174.600 -0.178 0.000 0.970 98 S CA -0.245 57.890 58.200 -0.109 0.000 0.912 98 S CB 0.115 63.268 63.200 -0.078 0.000 0.790 98 S HN 0.272 nan 8.310 nan 0.000 0.504 99 Q N 1.979 121.628 119.800 -0.252 0.000 2.471 99 Q HA 0.177 4.518 4.340 0.001 0.000 0.223 99 Q C 0.030 175.950 176.000 -0.132 0.000 1.045 99 Q CA 0.123 55.774 55.803 -0.254 0.000 0.956 99 Q CB 0.222 28.757 28.738 -0.337 0.000 1.249 99 Q HN 0.302 nan 8.270 nan 0.000 0.549 100 N N 1.691 120.328 118.700 -0.104 0.000 2.706 100 N HA 0.246 4.987 4.740 0.001 0.000 0.240 100 N C -2.182 173.306 175.510 -0.037 0.000 1.039 100 N CA -1.097 51.919 53.050 -0.057 0.000 0.888 100 N CB 0.942 39.404 38.487 -0.041 0.000 1.128 100 N HN 0.344 nan 8.380 nan 0.000 0.512 101 P HA 0.453 nan 4.420 nan 0.000 0.279 101 P C -2.915 174.358 177.300 -0.044 0.000 1.276 101 P CA -1.257 61.825 63.100 -0.030 0.000 0.801 101 P CB 0.117 31.809 31.700 -0.013 0.000 1.127 102 P HA 0.023 nan 4.420 nan 0.000 0.268 102 P C -0.225 177.080 177.300 0.010 0.000 1.208 102 P CA -0.033 63.052 63.100 -0.024 0.000 0.777 102 P CB 0.148 31.849 31.700 0.001 0.000 0.875 103 C N 2.983 122.298 119.300 0.025 0.000 2.648 103 C HA 0.423 4.883 4.460 0.001 0.000 0.419 103 C C 1.485 176.608 174.990 0.221 0.000 1.352 103 C CA 0.452 59.503 59.018 0.055 0.000 1.816 103 C CB -0.797 26.896 27.740 -0.078 0.000 2.598 103 C HN 0.684 nan 8.230 nan 0.000 0.598 104 G N 2.376 111.265 108.800 0.148 0.000 2.795 104 G HA2 0.368 4.328 3.960 0.001 0.000 0.267 104 G HA3 0.368 4.328 3.960 0.001 0.000 0.267 104 G C 0.663 175.665 174.900 0.171 0.000 1.362 104 G CA -0.633 44.553 45.100 0.142 0.000 1.048 104 G HN 0.728 nan 8.290 nan 0.000 0.547 105 R N -0.068 120.493 120.500 0.100 0.000 2.241 105 R HA -0.064 4.276 4.340 0.001 0.000 0.224 105 R C 1.500 177.860 176.300 0.100 0.000 1.101 105 R CA 1.399 57.562 56.100 0.104 0.000 0.995 105 R CB 0.039 30.375 30.300 0.060 0.000 0.870 105 R HN 0.653 nan 8.270 nan 0.000 0.463 106 D N -0.140 120.300 120.400 0.066 0.000 2.340 106 D HA -0.044 4.596 4.640 0.001 0.000 0.220 106 D C -0.018 176.280 176.300 -0.004 0.000 1.039 106 D CA 0.162 54.182 54.000 0.034 0.000 0.866 106 D CB -0.144 40.664 40.800 0.012 0.000 0.913 106 D HN -0.190 nan 8.370 nan 0.000 0.523 107 T N 0.577 115.143 114.554 0.019 0.000 2.934 107 T HA 0.197 4.547 4.350 0.001 0.000 0.306 107 T C 0.094 174.784 174.700 -0.016 0.000 1.042 107 T CA -0.139 61.940 62.100 -0.034 0.000 1.145 107 T CB 1.710 70.565 68.868 -0.022 0.000 0.982 107 T HN -0.101 nan 8.240 nan 0.000 0.544 108 V N 4.726 124.584 119.914 -0.093 0.000 2.378 108 V HA 0.292 4.413 4.120 0.001 0.000 0.288 108 V C 0.115 176.294 176.094 0.143 0.000 1.016 108 V CA -0.749 61.572 62.300 0.036 0.000 0.840 108 V CB 1.598 33.416 31.823 -0.009 0.000 0.994 108 V HN 0.709 nan 8.190 nan 0.000 0.431 109 V N 6.646 126.686 119.914 0.210 0.000 2.509 109 V HA 0.461 4.582 4.120 0.001 0.000 0.284 109 V C 0.026 176.297 176.094 0.296 0.000 1.047 109 V CA -0.363 62.068 62.300 0.218 0.000 0.952 109 V CB 1.661 33.581 31.823 0.161 0.000 0.988 109 V HN 0.656 nan 8.190 nan 0.000 0.469 110 I N 3.822 124.549 120.570 0.261 0.000 2.354 110 I HA 0.528 4.699 4.170 0.001 0.000 0.286 110 I C 0.435 176.660 176.117 0.179 0.000 1.007 110 I CA -0.469 60.983 61.300 0.254 0.000 1.167 110 I CB 1.554 39.706 38.000 0.254 0.000 1.320 110 I HN 0.661 nan 8.210 nan 0.000 0.458 111 A N 7.497 130.427 122.820 0.183 0.000 2.650 111 A HA 0.463 4.784 4.320 0.001 0.000 0.320 111 A C -0.540 177.034 177.584 -0.016 0.000 1.466 111 A CA -0.327 51.771 52.037 0.102 0.000 1.099 111 A CB -0.024 19.081 19.000 0.175 0.000 1.136 111 A HN 0.633 nan 8.150 nan 0.000 0.532 112 L N 3.634 124.805 121.223 -0.086 0.000 2.270 112 L HA 0.717 5.057 4.340 0.001 0.000 0.286 112 L C 0.380 177.084 176.870 -0.277 0.000 1.059 112 L CA 1.103 55.778 54.840 -0.275 0.000 0.839 112 L CB 0.261 42.138 42.059 -0.304 0.000 1.221 112 L HN 0.881 nan 8.230 nan 0.000 0.431 113 G N 2.147 110.750 108.800 -0.329 0.000 2.323 113 G HA2 0.413 4.374 3.960 0.001 0.000 0.291 113 G HA3 0.413 4.374 3.960 0.001 0.000 0.291 113 G C -0.557 174.209 174.900 -0.223 0.000 1.278 113 G CA -0.293 44.652 45.100 -0.259 0.000 0.860 113 G HN 0.777 nan 8.290 nan 0.000 0.504 114 G N -1.154 107.556 108.800 -0.149 0.000 2.531 114 G HA2 0.525 4.485 3.960 0.001 0.000 0.253 114 G HA3 0.525 4.485 3.960 0.001 0.000 0.253 114 G C 1.472 176.324 174.900 -0.080 0.000 1.439 114 G CA 0.632 45.663 45.100 -0.114 0.000 1.056 114 G HN 1.678 nan 8.290 nan 0.000 0.555 115 G N -1.301 107.461 108.800 -0.063 0.000 2.462 115 G HA2 -0.114 3.846 3.960 0.001 0.000 0.220 115 G HA3 -0.114 3.846 3.960 0.001 0.000 0.220 115 G C 1.599 176.473 174.900 -0.042 0.000 1.121 115 G CA 1.346 46.416 45.100 -0.051 0.000 0.758 115 G HN 0.372 nan 8.290 nan 0.000 0.559 116 V N 1.307 121.195 119.914 -0.042 0.000 2.270 116 V HA -0.115 4.006 4.120 0.001 0.000 0.245 116 V C 2.744 178.822 176.094 -0.027 0.000 1.043 116 V CA 1.143 63.424 62.300 -0.032 0.000 1.014 116 V CB -0.296 31.511 31.823 -0.028 0.000 0.645 116 V HN 0.252 nan 8.190 nan 0.000 0.447 117 I N 0.975 121.524 120.570 -0.035 0.000 2.252 117 I HA -0.127 4.043 4.170 0.001 0.000 0.245 117 I C 2.609 178.717 176.117 -0.015 0.000 1.102 117 I CA 1.917 63.199 61.300 -0.031 0.000 1.385 117 I CB -1.872 36.099 38.000 -0.049 0.000 1.064 117 I HN 0.391 nan 8.210 nan 0.000 0.414 118 G N 0.633 109.426 108.800 -0.012 0.000 2.421 118 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 118 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 118 G C 1.313 176.241 174.900 0.046 0.000 1.171 118 G CA 0.841 45.961 45.100 0.033 0.000 0.775 118 G HN 0.288 nan 8.290 nan 0.000 0.543 119 D N -0.096 120.313 120.400 0.015 0.000 2.097 119 D HA -0.078 4.563 4.640 0.001 0.000 0.197 119 D C 2.365 178.684 176.300 0.031 0.000 0.984 119 D CA 0.556 54.562 54.000 0.010 0.000 0.826 119 D CB -0.393 40.394 40.800 -0.022 0.000 0.973 119 D HN 0.222 nan 8.370 nan 0.000 0.460 120 L N 0.525 121.761 121.223 0.022 0.000 1.994 120 L HA -0.145 4.195 4.340 0.001 0.000 0.208 120 L C 2.100 178.968 176.870 -0.003 0.000 1.071 120 L CA 1.828 56.688 54.840 0.033 0.000 0.745 120 L CB -0.967 41.088 42.059 -0.006 0.000 0.892 120 L HN -0.023 nan 8.230 nan 0.000 0.431 121 T N -0.519 114.014 114.554 -0.036 0.000 2.746 121 T HA -0.084 4.267 4.350 0.001 0.000 0.267 121 T C 1.690 176.276 174.700 -0.191 0.000 1.039 121 T CA 1.187 63.239 62.100 -0.081 0.000 1.142 121 T CB -0.927 67.931 68.868 -0.017 0.000 0.866 121 T HN 0.602 nan 8.240 nan 0.000 0.444 122 G N 0.731 109.398 108.800 -0.223 0.000 2.422 122 G HA2 -0.183 3.777 3.960 0.001 0.000 0.218 122 G HA3 -0.183 3.777 3.960 0.001 0.000 0.218 122 G C 1.343 176.098 174.900 -0.242 0.000 1.146 122 G CA 0.303 45.052 45.100 -0.586 0.000 0.769 122 G HN 0.418 nan 8.290 nan 0.000 0.547 123 F N 1.466 121.279 119.950 -0.229 0.000 2.146 123 F HA -0.008 4.520 4.527 0.001 0.000 0.298 123 F C 2.664 178.331 175.800 -0.222 0.000 1.096 123 F CA 0.555 58.441 58.000 -0.190 0.000 1.275 123 F CB -0.588 38.337 39.000 -0.125 0.000 1.008 123 F HN 0.017 nan 8.300 nan 0.000 0.480 124 V N 0.527 120.297 119.914 -0.240 0.000 2.332 124 V HA -0.313 3.808 4.120 0.001 0.000 0.248 124 V C 2.781 178.725 176.094 -0.250 0.000 1.055 124 V CA 1.887 64.006 62.300 -0.302 0.000 1.038 124 V CB -1.564 30.127 31.823 -0.220 0.000 0.651 124 V HN 0.428 nan 8.190 nan 0.000 0.450 125 A N 0.496 123.169 122.820 -0.245 0.000 1.933 125 A HA -0.205 4.115 4.320 0.001 0.000 0.218 125 A C 2.543 179.906 177.584 -0.367 0.000 1.175 125 A CA 2.161 54.101 52.037 -0.160 0.000 0.628 125 A CB -0.742 18.195 19.000 -0.106 0.000 0.814 125 A HN 0.700 nan 8.150 nan 0.000 0.444 126 S N -0.342 114.934 115.700 -0.706 0.000 2.419 126 S HA -0.139 4.331 4.470 0.001 0.000 0.233 126 S C 1.653 175.725 174.600 -0.879 0.000 1.016 126 S CA 1.981 59.340 58.200 -1.401 0.000 0.974 126 S CB -0.898 61.857 63.200 -0.742 0.000 0.786 126 S HN 0.819 nan 8.310 nan 0.000 0.492 127 T N -3.634 110.613 114.554 -0.511 0.000 3.044 127 T HA 0.260 4.611 4.350 0.001 0.000 0.260 127 T C 0.199 174.752 174.700 -0.244 0.000 1.019 127 T CA -0.573 61.304 62.100 -0.373 0.000 0.921 127 T CB -0.627 68.011 68.868 -0.383 0.000 1.053 127 T HN 0.327 nan 8.240 nan 0.000 0.533 128 Y N 3.471 123.601 120.300 -0.284 0.000 2.650 128 Y HA 0.331 4.881 4.550 0.001 0.000 0.342 128 Y C 1.008 176.829 175.900 -0.131 0.000 1.110 128 Y CA -0.663 57.331 58.100 -0.177 0.000 1.438 128 Y CB -0.511 37.874 38.460 -0.125 0.000 1.181 128 Y HN 0.255 nan 8.280 nan 0.000 0.526 129 M N 5.641 124.932 119.600 -0.516 0.000 2.393 129 M HA -0.451 4.030 4.480 0.001 0.000 0.201 129 M C 0.634 176.825 176.300 -0.182 0.000 0.403 129 M CA 1.308 56.396 55.300 -0.352 0.000 0.471 129 M CB -0.969 31.421 32.600 -0.350 0.000 1.669 129 M HN 0.895 nan 8.290 nan 0.000 0.864 130 R N -2.842 117.543 120.500 -0.192 0.000 3.919 130 R HA -0.102 4.239 4.340 0.001 0.000 0.412 130 R C 0.384 176.560 176.300 -0.206 0.000 1.102 130 R CA 0.761 56.758 56.100 -0.173 0.000 1.082 130 R CB -2.308 27.930 30.300 -0.103 0.000 1.671 130 R HN 1.257 nan 8.270 nan 0.000 0.540 131 G N -0.564 108.117 108.800 -0.198 0.000 3.088 131 G HA2 0.268 4.228 3.960 0.001 0.000 0.620 131 G HA3 0.268 4.228 3.960 0.001 0.000 0.620 131 G C -0.638 174.395 174.900 0.223 0.000 1.375 131 G CA -0.471 44.515 45.100 -0.190 0.000 1.016 131 G HN 0.768 nan 8.290 nan 0.000 0.590 132 V N -0.183 119.943 119.914 0.354 0.000 3.040 132 V HA 0.890 5.010 4.120 0.001 0.000 0.312 132 V C 0.452 176.866 176.094 0.532 0.000 1.115 132 V CA -1.687 60.843 62.300 0.383 0.000 0.998 132 V CB 1.806 33.793 31.823 0.274 0.000 1.042 132 V HN 0.976 nan 8.190 nan 0.000 0.433 133 R N 1.587 122.300 120.500 0.356 0.000 2.643 133 R HA 0.510 4.850 4.340 0.001 0.000 0.270 133 R C -0.878 175.662 176.300 0.400 0.000 1.061 133 R CA 0.207 56.492 56.100 0.309 0.000 1.107 133 R CB 0.479 30.875 30.300 0.160 0.000 0.999 133 R HN 0.965 nan 8.270 nan 0.000 0.460 134 Y N -1.472 118.921 120.300 0.154 0.000 2.609 134 Y HA 0.578 5.128 4.550 0.001 0.000 0.336 134 Y C -1.404 174.569 175.900 0.122 0.000 1.129 134 Y CA -1.473 56.722 58.100 0.159 0.000 1.040 134 Y CB 0.878 39.454 38.460 0.194 0.000 1.310 134 Y HN 0.323 nan 8.280 nan 0.000 0.460 135 V N 0.130 120.068 119.914 0.040 0.000 2.914 135 V HA 0.659 4.780 4.120 0.001 0.000 0.314 135 V C -1.110 174.995 176.094 0.018 0.000 1.084 135 V CA -0.907 61.346 62.300 -0.080 0.000 0.963 135 V CB 2.022 33.959 31.823 0.190 0.000 1.025 135 V HN 0.881 nan 8.190 nan 0.000 0.432 136 Q N 1.770 121.532 119.800 -0.064 0.000 2.271 136 Q HA 0.629 4.969 4.340 0.001 0.000 0.258 136 Q C -0.987 175.056 176.000 0.071 0.000 0.936 136 Q CA -0.433 55.383 55.803 0.021 0.000 0.909 136 Q CB 2.219 30.937 28.738 -0.034 0.000 1.253 136 Q HN 0.790 nan 8.270 nan 0.000 0.440 137 V N 5.019 124.946 119.914 0.023 0.000 2.320 137 V HA 0.196 4.316 4.120 0.001 0.000 0.257 137 V C -2.202 173.725 176.094 -0.278 0.000 0.996 137 V CA -1.450 60.827 62.300 -0.038 0.000 0.928 137 V CB 1.116 32.889 31.823 -0.083 0.000 1.169 137 V HN 0.571 nan 8.190 nan 0.000 0.475 138 P HA 0.079 nan 4.420 nan 0.000 0.263 138 P C 0.781 177.814 177.300 -0.444 0.000 1.195 138 P CA 0.455 63.402 63.100 -0.256 0.000 0.762 138 P CB 1.172 32.790 31.700 -0.137 0.000 0.799 139 T N -1.271 112.960 114.554 -0.538 0.000 3.023 139 T HA 0.100 4.451 4.350 0.001 0.000 0.253 139 T C 0.785 175.342 174.700 -0.238 0.000 1.038 139 T CA 0.141 61.841 62.100 -0.665 0.000 0.962 139 T CB -0.376 67.963 68.868 -0.882 0.000 1.018 139 T HN 0.506 nan 8.240 nan 0.000 0.521 140 T N -0.247 114.206 114.554 -0.169 0.000 2.952 140 T HA 0.627 4.978 4.350 0.001 0.000 0.286 140 T C 0.908 175.546 174.700 -0.104 0.000 1.024 140 T CA -0.933 61.117 62.100 -0.085 0.000 1.029 140 T CB 1.694 70.520 68.868 -0.071 0.000 1.094 140 T HN -0.045 nan 8.240 nan 0.000 0.515 141 L N 1.380 122.524 121.223 -0.131 0.000 2.056 141 L HA 0.201 4.542 4.340 0.001 0.000 0.207 141 L C 2.273 179.044 176.870 -0.166 0.000 1.078 141 L CA 1.486 56.193 54.840 -0.221 0.000 0.749 141 L CB -1.229 40.556 42.059 -0.457 0.000 0.901 141 L HN 0.854 nan 8.230 nan 0.000 0.433 142 L N -0.650 120.500 121.223 -0.122 0.000 2.079 142 L HA -0.156 4.184 4.340 0.001 0.000 0.210 142 L C 2.393 179.227 176.870 -0.061 0.000 1.081 142 L CA 1.629 56.428 54.840 -0.068 0.000 0.752 142 L CB -0.432 41.615 42.059 -0.020 0.000 0.896 142 L HN 0.326 nan 8.230 nan 0.000 0.433 143 A N -0.348 122.426 122.820 -0.076 0.000 1.897 143 A HA -0.197 4.124 4.320 0.001 0.000 0.215 143 A C 2.232 179.770 177.584 -0.077 0.000 1.181 143 A CA 1.773 53.765 52.037 -0.075 0.000 0.620 143 A CB -0.505 18.437 19.000 -0.097 0.000 0.821 143 A HN 0.508 nan 8.150 nan 0.000 0.443 144 M N -0.209 119.335 119.600 -0.094 0.000 2.149 144 M HA -0.153 4.327 4.480 0.001 0.000 0.261 144 M C 1.980 178.235 176.300 -0.075 0.000 1.064 144 M CA 2.044 57.290 55.300 -0.089 0.000 1.102 144 M CB -0.305 32.231 32.600 -0.106 0.000 1.369 144 M HN 0.483 nan 8.290 nan 0.000 0.408 145 V N -4.315 115.555 119.914 -0.074 0.000 3.565 145 V HA 0.099 4.220 4.120 0.001 0.000 0.260 145 V C 0.968 177.048 176.094 -0.023 0.000 1.231 145 V CA 1.084 63.354 62.300 -0.050 0.000 1.100 145 V CB 0.116 31.902 31.823 -0.060 0.000 0.807 145 V HN 0.268 nan 8.190 nan 0.000 0.454 146 D N 1.091 121.477 120.400 -0.025 0.000 3.106 146 D HA 0.054 4.694 4.640 0.001 0.000 0.216 146 D C 2.214 178.503 176.300 -0.018 0.000 1.540 146 D CA 1.660 55.656 54.000 -0.007 0.000 1.389 146 D CB 0.408 41.219 40.800 0.018 0.000 1.080 146 D HN 0.380 nan 8.370 nan 0.000 0.270 147 S N 0.146 115.833 115.700 -0.023 0.000 2.402 147 S HA -0.189 4.282 4.470 0.001 0.000 0.233 147 S C 2.000 176.592 174.600 -0.014 0.000 1.030 147 S CA 2.040 60.225 58.200 -0.024 0.000 1.003 147 S CB -0.883 62.295 63.200 -0.035 0.000 0.813 147 S HN 0.299 nan 8.310 nan 0.000 0.477 148 S N 0.721 116.406 115.700 -0.023 0.000 2.561 148 S HA 0.298 4.768 4.470 0.001 0.000 0.225 148 S C 0.473 175.059 174.600 -0.025 0.000 0.977 148 S CA -0.412 57.778 58.200 -0.016 0.000 0.926 148 S CB -0.710 62.467 63.200 -0.040 0.000 0.769 148 S HN 0.586 nan 8.310 nan 0.000 0.533 149 I N 1.042 121.595 120.570 -0.028 0.000 2.378 149 I HA 0.613 4.784 4.170 0.001 0.000 0.291 149 I C 1.123 177.222 176.117 -0.030 0.000 0.992 149 I CA -0.146 61.131 61.300 -0.038 0.000 1.154 149 I CB 1.593 39.568 38.000 -0.041 0.000 1.315 149 I HN 0.322 nan 8.210 nan 0.000 0.448 150 G N 3.554 112.335 108.800 -0.033 0.000 2.336 150 G HA2 -0.115 3.845 3.960 0.001 0.000 0.194 150 G HA3 -0.115 3.845 3.960 0.001 0.000 0.194 150 G C 0.953 175.853 174.900 0.000 0.000 0.999 150 G CA -0.171 44.913 45.100 -0.027 0.000 0.669 150 G HN 1.371 nan 8.290 nan 0.000 0.482 151 G N -0.038 108.783 108.800 0.035 0.000 2.162 151 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 151 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 151 G C 0.234 175.205 174.900 0.118 0.000 0.976 151 G CA 1.169 46.332 45.100 0.105 0.000 0.655 151 G HN 0.920 nan 8.290 nan 0.000 0.533 152 K N 1.837 122.272 120.400 0.060 0.000 2.338 152 K HA 0.441 4.762 4.320 0.001 0.000 0.290 152 K C 0.707 177.319 176.600 0.019 0.000 1.069 152 K CA 0.652 56.952 56.287 0.023 0.000 0.941 152 K CB 0.598 33.090 32.500 -0.013 0.000 1.023 152 K HN 0.427 nan 8.250 nan 0.000 0.477 153 T N -0.458 114.093 114.554 -0.005 0.000 2.924 153 T HA 0.880 5.230 4.350 0.001 0.000 0.291 153 T C -0.497 174.061 174.700 -0.236 0.000 1.045 153 T CA -0.783 61.294 62.100 -0.039 0.000 1.015 153 T CB 2.066 70.969 68.868 0.058 0.000 1.103 153 T HN 0.611 nan 8.240 nan 0.000 0.496 154 A N 0.989 123.658 122.820 -0.252 0.000 2.402 154 A HA 0.616 4.936 4.320 0.001 0.000 0.295 154 A C -1.469 176.020 177.584 -0.159 0.000 1.001 154 A CA -0.712 51.050 52.037 -0.457 0.000 0.592 154 A CB -0.004 18.782 19.000 -0.356 0.000 1.404 154 A HN 1.708 nan 8.150 nan 0.000 0.493 155 I N -1.996 118.499 120.570 -0.125 0.000 3.145 155 I HA 0.800 4.971 4.170 0.001 0.000 0.313 155 I C -1.326 174.768 176.117 -0.038 0.000 1.122 155 I CA -0.981 60.322 61.300 0.004 0.000 0.987 155 I CB 2.188 40.261 38.000 0.122 0.000 1.236 155 I HN 0.485 nan 8.210 nan 0.000 0.453 156 D N 1.598 121.986 120.400 -0.020 0.000 2.268 156 D HA 0.554 5.194 4.640 0.001 0.000 0.249 156 D C -0.274 176.019 176.300 -0.011 0.000 1.008 156 D CA -0.032 53.950 54.000 -0.029 0.000 0.939 156 D CB 2.231 43.013 40.800 -0.030 0.000 1.170 156 D HN 0.832 nan 8.370 nan 0.000 0.468 157 T N -3.471 111.074 114.554 -0.015 0.000 2.907 157 T HA 0.453 4.804 4.350 0.001 0.000 0.290 157 T C -2.250 172.446 174.700 -0.007 0.000 1.066 157 T CA -1.807 60.290 62.100 -0.005 0.000 1.012 157 T CB 1.731 70.597 68.868 -0.004 0.000 1.184 157 T HN -0.121 nan 8.240 nan 0.000 0.522 158 P HA 0.129 nan 4.420 nan 0.000 0.223 158 P C 1.032 178.332 177.300 0.000 0.000 1.144 158 P CA 0.751 63.851 63.100 0.000 0.000 0.783 158 P CB -0.036 31.666 31.700 0.003 0.000 0.771 159 L N -3.005 118.216 121.223 -0.003 0.000 2.585 159 L HA 0.372 4.713 4.340 0.001 0.000 0.226 159 L C 1.058 177.922 176.870 -0.010 0.000 1.113 159 L CA -0.074 54.764 54.840 -0.002 0.000 0.876 159 L CB -0.096 41.962 42.059 -0.002 0.000 1.072 159 L HN 0.024 nan 8.230 nan 0.000 0.468 160 G N -0.518 108.270 108.800 -0.019 0.000 2.328 160 G HA2 0.124 4.084 3.960 0.001 0.000 0.299 160 G HA3 0.124 4.084 3.960 0.001 0.000 0.299 160 G C -1.612 173.259 174.900 -0.047 0.000 1.435 160 G CA -0.897 44.183 45.100 -0.034 0.000 0.865 160 G HN -0.270 nan 8.290 nan 0.000 0.601 161 K N 1.300 121.659 120.400 -0.067 0.000 2.174 161 K HA 0.307 4.628 4.320 0.001 0.000 0.275 161 K C 0.309 176.853 176.600 -0.094 0.000 1.015 161 K CA -0.634 55.604 56.287 -0.081 0.000 0.933 161 K CB 0.677 33.115 32.500 -0.104 0.000 1.025 161 K HN 0.614 nan 8.250 nan 0.000 0.463 162 N N 1.865 120.506 118.700 -0.098 0.000 2.707 162 N HA -0.217 4.524 4.740 0.001 0.000 0.253 162 N C 0.503 175.936 175.510 -0.129 0.000 0.998 162 N CA 0.461 53.436 53.050 -0.125 0.000 0.751 162 N CB -1.156 37.256 38.487 -0.125 0.000 0.920 162 N HN 0.524 nan 8.380 nan 0.000 0.539 163 L N -1.062 120.096 121.223 -0.108 0.000 2.375 163 L HA 0.125 4.465 4.340 0.001 0.000 0.215 163 L C 0.642 177.444 176.870 -0.113 0.000 1.108 163 L CA 0.760 55.544 54.840 -0.093 0.000 0.830 163 L CB 0.103 42.126 42.059 -0.060 0.000 0.959 163 L HN 0.158 nan 8.230 nan 0.000 0.457 164 I N 0.037 120.515 120.570 -0.153 0.000 2.447 164 I HA 0.616 4.786 4.170 0.001 0.000 0.287 164 I C 0.318 176.094 176.117 -0.568 0.000 1.023 164 I CA -0.130 61.057 61.300 -0.189 0.000 1.083 164 I CB 0.887 38.876 38.000 -0.019 0.000 1.245 164 I HN 0.004 nan 8.210 nan 0.000 0.434 165 G N 3.984 112.331 108.800 -0.755 0.000 2.510 165 G HA2 0.845 4.805 3.960 0.001 0.000 0.277 165 G HA3 0.845 4.805 3.960 0.001 0.000 0.277 165 G C -2.005 172.478 174.900 -0.695 0.000 1.223 165 G CA 0.125 44.364 45.100 -1.436 0.000 0.887 165 G HN 0.873 nan 8.290 nan 0.000 0.485 166 A N -1.160 121.427 122.820 -0.388 0.000 2.586 166 A HA 0.628 4.948 4.320 0.001 0.000 0.291 166 A C -1.702 175.917 177.584 0.058 0.000 1.062 166 A CA -0.536 51.474 52.037 -0.044 0.000 0.666 166 A CB 1.086 20.158 19.000 0.119 0.000 1.281 166 A HN 0.870 nan 8.150 nan 0.000 0.421 167 I N 1.595 122.242 120.570 0.130 0.000 2.312 167 I HA 0.298 4.469 4.170 0.001 0.000 0.291 167 I C -0.633 175.703 176.117 0.366 0.000 1.031 167 I CA -0.029 61.374 61.300 0.171 0.000 1.293 167 I CB 0.314 38.379 38.000 0.109 0.000 1.403 167 I HN 0.704 nan 8.210 nan 0.000 0.484 168 W N 7.295 128.652 121.300 0.095 0.000 2.835 168 W HA 0.249 4.909 4.660 0.001 0.000 0.326 168 W C -0.885 175.795 176.519 0.268 0.000 1.024 168 W CA -0.668 56.774 57.345 0.162 0.000 1.267 168 W CB 1.775 31.321 29.460 0.143 0.000 1.267 168 W HN 0.424 nan 8.180 nan 0.000 0.412 169 Q N 5.848 125.566 119.800 -0.136 0.000 2.304 169 Q HA 0.220 4.561 4.340 0.001 0.000 0.260 169 Q C -1.910 173.898 176.000 -0.321 0.000 0.965 169 Q CA -1.593 54.111 55.803 -0.164 0.000 0.898 169 Q CB 0.886 29.500 28.738 -0.206 0.000 1.196 169 Q HN 0.237 nan 8.270 nan 0.000 0.402 170 P HA 0.092 nan 4.420 nan 0.000 0.275 170 P C 0.092 177.112 177.300 -0.466 0.000 1.228 170 P CA -0.145 62.415 63.100 -0.900 0.000 0.786 170 P CB 0.868 32.022 31.700 -0.911 0.000 0.927 171 T N 0.674 115.006 114.554 -0.370 0.000 2.904 171 T HA -0.006 4.345 4.350 0.001 0.000 0.267 171 T C 0.740 175.312 174.700 -0.214 0.000 1.059 171 T CA 1.304 63.276 62.100 -0.212 0.000 1.137 171 T CB -0.062 68.747 68.868 -0.099 0.000 0.879 171 T HN 0.407 nan 8.240 nan 0.000 0.467 172 K N 0.207 120.438 120.400 -0.282 0.000 2.532 172 K HA 0.546 4.867 4.320 0.001 0.000 0.265 172 K C -1.493 174.848 176.600 -0.431 0.000 0.948 172 K CA -0.585 55.463 56.287 -0.397 0.000 0.842 172 K CB 2.638 34.784 32.500 -0.591 0.000 1.392 172 K HN 0.016 nan 8.250 nan 0.000 0.436 173 I N 2.677 122.984 120.570 -0.438 0.000 2.493 173 I HA 0.238 4.408 4.170 0.001 0.000 0.279 173 I C -1.224 174.740 176.117 -0.255 0.000 1.045 173 I CA -0.767 60.370 61.300 -0.272 0.000 1.106 173 I CB 0.825 38.721 38.000 -0.174 0.000 1.216 173 I HN 0.412 nan 8.210 nan 0.000 0.459 174 Y N 6.560 126.869 120.300 0.014 0.000 2.383 174 Y HA 0.441 4.991 4.550 0.001 0.000 0.344 174 Y C 0.347 176.260 175.900 0.023 0.000 0.986 174 Y CA -0.521 57.604 58.100 0.042 0.000 1.175 174 Y CB 0.739 39.284 38.460 0.143 0.000 1.152 174 Y HN 0.366 nan 8.280 nan 0.000 0.511 175 I N 4.033 124.669 120.570 0.111 0.000 2.337 175 I HA 0.136 4.306 4.170 0.001 0.000 0.285 175 I C -0.488 175.634 176.117 0.008 0.000 1.041 175 I CA -0.395 60.926 61.300 0.035 0.000 1.199 175 I CB 0.675 38.649 38.000 -0.043 0.000 1.370 175 I HN 0.521 nan 8.210 nan 0.000 0.470 176 D N 6.912 127.361 120.400 0.081 0.000 2.412 176 D HA 0.240 4.881 4.640 0.001 0.000 0.224 176 D C 0.942 177.148 176.300 -0.157 0.000 1.093 176 D CA -0.342 53.616 54.000 -0.069 0.000 0.850 176 D CB 1.325 42.034 40.800 -0.152 0.000 1.046 176 D HN 0.415 nan 8.370 nan 0.000 0.507 177 L N 2.746 123.710 121.223 -0.431 0.000 2.349 177 L HA -0.103 4.237 4.340 0.001 0.000 0.220 177 L C 1.894 178.632 176.870 -0.219 0.000 1.130 177 L CA 0.816 55.323 54.840 -0.555 0.000 0.791 177 L CB -0.154 41.059 42.059 -1.411 0.000 0.918 177 L HN 0.463 nan 8.230 nan 0.000 0.444 178 E N -0.224 119.900 120.200 -0.127 0.000 2.265 178 E HA -0.184 4.167 4.350 0.001 0.000 0.196 178 E C 1.964 178.630 176.600 0.110 0.000 0.996 178 E CA 0.827 57.310 56.400 0.137 0.000 0.832 178 E CB -0.059 29.696 29.700 0.092 0.000 0.756 178 E HN 0.419 nan 8.360 nan 0.000 0.491 179 F N 0.622 120.571 119.950 -0.002 0.000 2.269 179 F HA -0.115 4.413 4.527 0.001 0.000 0.301 179 F C 1.923 177.803 175.800 0.133 0.000 1.082 179 F CA 0.814 58.757 58.000 -0.094 0.000 1.360 179 F CB -0.232 38.578 39.000 -0.317 0.000 1.041 179 F HN 0.004 nan 8.300 nan 0.000 0.512 180 L N -0.452 121.000 121.223 0.381 0.000 2.551 180 L HA -0.119 4.221 4.340 0.001 0.000 0.228 180 L C 1.870 179.111 176.870 0.617 0.000 1.153 180 L CA 0.748 55.882 54.840 0.490 0.000 0.851 180 L CB -0.670 41.667 42.059 0.462 0.000 0.959 180 L HN 0.211 nan 8.230 nan 0.000 0.451 181 E N -0.004 120.512 120.200 0.526 0.000 2.150 181 E HA -0.156 4.194 4.350 0.001 0.000 0.193 181 E C 1.865 178.591 176.600 0.211 0.000 0.985 181 E CA 1.742 58.323 56.400 0.303 0.000 0.814 181 E CB 0.020 29.888 29.700 0.279 0.000 0.752 181 E HN 0.548 nan 8.360 nan 0.000 0.466 182 T N -1.290 113.438 114.554 0.289 0.000 3.023 182 T HA 0.143 4.494 4.350 0.001 0.000 0.253 182 T C 0.544 175.372 174.700 0.213 0.000 1.038 182 T CA -0.501 61.732 62.100 0.221 0.000 0.962 182 T CB 0.031 69.044 68.868 0.242 0.000 1.018 182 T HN -0.085 nan 8.240 nan 0.000 0.521 183 L N 3.703 125.082 121.223 0.261 0.000 2.513 183 L HA 0.369 4.709 4.340 0.001 0.000 0.272 183 L C -2.474 174.515 176.870 0.197 0.000 1.187 183 L CA -1.813 53.163 54.840 0.227 0.000 0.895 183 L CB 0.042 42.266 42.059 0.275 0.000 1.147 183 L HN -0.052 nan 8.230 nan 0.000 0.483 184 P HA -0.019 nan 4.420 nan 0.000 0.266 184 P C 0.951 178.343 177.300 0.153 0.000 1.195 184 P CA -0.243 62.928 63.100 0.120 0.000 0.768 184 P CB 0.576 32.330 31.700 0.091 0.000 0.838 185 V N 3.794 123.781 119.914 0.120 0.000 2.278 185 V HA -0.301 3.819 4.120 0.001 0.000 0.251 185 V C 2.436 178.633 176.094 0.171 0.000 1.062 185 V CA 2.155 64.534 62.300 0.132 0.000 1.038 185 V CB -0.941 30.923 31.823 0.067 0.000 0.646 185 V HN 0.656 nan 8.190 nan 0.000 0.447 186 R N -0.343 120.230 120.500 0.122 0.000 2.127 186 R HA -0.179 4.161 4.340 0.001 0.000 0.238 186 R C 2.275 178.649 176.300 0.123 0.000 1.134 186 R CA 1.560 57.726 56.100 0.110 0.000 0.975 186 R CB -0.097 30.247 30.300 0.073 0.000 0.865 186 R HN 0.568 nan 8.270 nan 0.000 0.447 187 E N -0.268 120.011 120.200 0.132 0.000 2.112 187 E HA -0.171 4.179 4.350 0.001 0.000 0.190 187 E C 1.654 178.333 176.600 0.132 0.000 0.979 187 E CA 0.726 57.192 56.400 0.110 0.000 0.814 187 E CB -0.317 29.440 29.700 0.095 0.000 0.762 187 E HN 0.309 nan 8.360 nan 0.000 0.460 188 F N 1.869 121.861 119.950 0.070 0.000 2.102 188 F HA -0.147 4.381 4.527 0.001 0.000 0.298 188 F C 2.180 178.018 175.800 0.063 0.000 1.105 188 F CA 1.194 59.241 58.000 0.079 0.000 1.239 188 F CB -0.257 38.820 39.000 0.129 0.000 0.991 188 F HN -0.125 nan 8.300 nan 0.000 0.474 189 I N 0.343 121.148 120.570 0.392 0.000 2.208 189 I HA -0.354 3.816 4.170 0.001 0.000 0.245 189 I C 2.235 178.404 176.117 0.086 0.000 1.097 189 I CA 1.792 63.254 61.300 0.269 0.000 1.363 189 I CB -0.794 37.341 38.000 0.225 0.000 1.051 189 I HN 0.249 nan 8.210 nan 0.000 0.413 190 N N 1.411 120.149 118.700 0.062 0.000 2.094 190 N HA -0.174 4.566 4.740 0.001 0.000 0.191 190 N C 1.863 177.356 175.510 -0.029 0.000 1.023 190 N CA 1.958 55.019 53.050 0.018 0.000 0.857 190 N CB -0.413 38.096 38.487 0.037 0.000 1.013 190 N HN 0.312 nan 8.380 nan 0.000 0.426 191 G N -0.404 108.346 108.800 -0.084 0.000 2.443 191 G HA2 -0.157 3.804 3.960 0.001 0.000 0.219 191 G HA3 -0.157 3.804 3.960 0.001 0.000 0.219 191 G C 1.327 176.110 174.900 -0.194 0.000 1.131 191 G CA 0.446 45.458 45.100 -0.147 0.000 0.775 191 G HN 0.230 nan 8.290 nan 0.000 0.547 192 M N 1.195 120.661 119.600 -0.225 0.000 2.446 192 M HA 0.081 4.561 4.480 0.001 0.000 0.263 192 M C 2.846 179.034 176.300 -0.186 0.000 1.066 192 M CA 0.767 55.906 55.300 -0.267 0.000 1.087 192 M CB -0.956 31.485 32.600 -0.264 0.000 1.406 192 M HN 0.331 nan 8.290 nan 0.000 0.459 193 A N 0.281 123.035 122.820 -0.111 0.000 1.902 193 A HA -0.150 4.170 4.320 0.001 0.000 0.217 193 A C 2.057 179.613 177.584 -0.047 0.000 1.181 193 A CA 1.432 53.417 52.037 -0.087 0.000 0.623 193 A CB -0.380 18.552 19.000 -0.113 0.000 0.818 193 A HN 0.397 nan 8.150 nan 0.000 0.443 194 E N -0.130 120.057 120.200 -0.022 0.000 2.106 194 E HA -0.081 4.269 4.350 0.001 0.000 0.192 194 E C 2.196 178.806 176.600 0.017 0.000 0.984 194 E CA 1.162 57.587 56.400 0.043 0.000 0.806 194 E CB -0.689 29.044 29.700 0.055 0.000 0.750 194 E HN 0.403 nan 8.360 nan 0.000 0.458 195 V N 1.525 121.398 119.914 -0.068 0.000 2.358 195 V HA -0.210 3.910 4.120 0.001 0.000 0.246 195 V C 2.398 178.450 176.094 -0.072 0.000 1.047 195 V CA 1.343 63.584 62.300 -0.097 0.000 1.035 195 V CB -0.409 31.292 31.823 -0.203 0.000 0.658 195 V HN 0.171 nan 8.190 nan 0.000 0.452 196 I N -0.161 120.354 120.570 -0.091 0.000 2.315 196 I HA -0.230 3.941 4.170 0.001 0.000 0.248 196 I C 2.573 178.812 176.117 0.204 0.000 1.117 196 I CA 1.584 62.872 61.300 -0.020 0.000 1.404 196 I CB -0.424 37.545 38.000 -0.050 0.000 1.071 196 I HN 0.274 nan 8.210 nan 0.000 0.419 197 K N 0.817 121.351 120.400 0.224 0.000 2.032 197 K HA -0.211 4.110 4.320 0.001 0.000 0.209 197 K C 2.047 178.828 176.600 0.302 0.000 1.048 197 K CA 2.162 58.697 56.287 0.412 0.000 0.927 197 K CB -0.184 32.507 32.500 0.318 0.000 0.712 197 K HN 0.218 nan 8.250 nan 0.000 0.441 198 T N 0.765 115.413 114.554 0.157 0.000 2.746 198 T HA -0.118 4.233 4.350 0.001 0.000 0.267 198 T C 1.851 176.502 174.700 -0.082 0.000 1.039 198 T CA 1.363 63.485 62.100 0.036 0.000 1.142 198 T CB -0.258 68.642 68.868 0.052 0.000 0.866 198 T HN 0.449 nan 8.240 nan 0.000 0.444 199 A N 1.340 124.175 122.820 0.025 0.000 1.898 199 A HA 0.251 4.571 4.320 0.001 0.000 0.216 199 A C 2.627 180.273 177.584 0.103 0.000 1.181 199 A CA 1.619 53.691 52.037 0.058 0.000 0.620 199 A CB -1.018 18.057 19.000 0.124 0.000 0.819 199 A HN 0.493 nan 8.150 nan 0.000 0.442 200 A N 0.410 123.344 122.820 0.190 0.000 2.019 200 A HA -0.031 4.290 4.320 0.001 0.000 0.219 200 A C 1.945 179.347 177.584 -0.303 0.000 1.164 200 A CA 1.429 53.431 52.037 -0.060 0.000 0.644 200 A CB -0.721 18.257 19.000 -0.038 0.000 0.805 200 A HN 1.013 nan 8.150 nan 0.000 0.449 201 I N -3.379 117.052 120.570 -0.232 0.000 3.883 201 I HA 0.191 4.361 4.170 0.001 0.000 0.326 201 I C 1.254 177.257 176.117 -0.190 0.000 1.283 201 I CA 1.032 62.185 61.300 -0.246 0.000 1.161 201 I CB 0.401 38.327 38.000 -0.123 0.000 1.012 201 I HN 0.243 nan 8.210 nan 0.000 0.421 202 S N -0.955 114.611 115.700 -0.223 0.000 2.658 202 S HA 0.217 4.688 4.470 0.001 0.000 0.277 202 S C 0.593 175.112 174.600 -0.135 0.000 1.078 202 S CA 0.078 58.151 58.200 -0.213 0.000 1.124 202 S CB 0.418 63.318 63.200 -0.499 0.000 1.016 202 S HN 0.295 nan 8.310 nan 0.000 0.543 203 S N 0.928 116.565 115.700 -0.104 0.000 2.706 203 S HA 0.379 4.850 4.470 0.001 0.000 0.270 203 S C 0.055 174.658 174.600 0.005 0.000 1.163 203 S CA -0.405 57.766 58.200 -0.048 0.000 1.042 203 S CB 1.684 64.862 63.200 -0.038 0.000 1.079 203 S HN 0.279 nan 8.310 nan 0.000 0.474 204 E N 3.211 123.401 120.200 -0.016 0.000 2.204 204 E HA -0.132 4.219 4.350 0.001 0.000 0.194 204 E C 1.304 177.950 176.600 0.077 0.000 0.989 204 E CA 1.103 57.506 56.400 0.006 0.000 0.824 204 E CB 0.137 29.810 29.700 -0.045 0.000 0.756 204 E HN 0.896 nan 8.360 nan 0.000 0.477 205 E N 0.196 120.424 120.200 0.046 0.000 2.107 205 E HA -0.191 4.160 4.350 0.001 0.000 0.191 205 E C 1.858 178.498 176.600 0.067 0.000 0.982 205 E CA 1.051 57.480 56.400 0.049 0.000 0.809 205 E CB 0.062 29.774 29.700 0.021 0.000 0.756 205 E HN 0.028 nan 8.360 nan 0.000 0.459 206 E N -0.045 120.192 120.200 0.063 0.000 2.107 206 E HA -0.155 4.195 4.350 0.001 0.000 0.191 206 E C 1.587 178.239 176.600 0.087 0.000 0.982 206 E CA 0.838 57.270 56.400 0.053 0.000 0.809 206 E CB -0.394 29.320 29.700 0.023 0.000 0.756 206 E HN 0.325 nan 8.360 nan 0.000 0.459 207 F N 0.508 120.453 119.950 -0.008 0.000 2.134 207 F HA -0.158 4.369 4.527 0.001 0.000 0.299 207 F C 2.122 177.947 175.800 0.040 0.000 1.097 207 F CA 1.852 59.860 58.000 0.014 0.000 1.264 207 F CB -0.497 38.503 39.000 -0.000 0.000 1.001 207 F HN -0.004 nan 8.300 nan 0.000 0.479 208 T N 0.278 114.986 114.554 0.256 0.000 2.746 208 T HA -0.168 4.183 4.350 0.001 0.000 0.267 208 T C 2.201 176.944 174.700 0.073 0.000 1.039 208 T CA 1.280 63.479 62.100 0.165 0.000 1.142 208 T CB -0.723 68.221 68.868 0.127 0.000 0.866 208 T HN 0.355 nan 8.240 nan 0.000 0.444 209 A N 1.097 123.950 122.820 0.055 0.000 1.933 209 A HA 0.019 4.339 4.320 0.001 0.000 0.218 209 A C 2.281 179.887 177.584 0.037 0.000 1.175 209 A CA 1.155 53.215 52.037 0.039 0.000 0.628 209 A CB -0.785 18.236 19.000 0.034 0.000 0.814 209 A HN 0.476 nan 8.150 nan 0.000 0.444 210 L N -0.723 120.499 121.223 -0.001 0.000 2.056 210 L HA -0.197 4.143 4.340 0.001 0.000 0.207 210 L C 2.609 179.540 176.870 0.101 0.000 1.078 210 L CA 1.573 56.438 54.840 0.042 0.000 0.749 210 L CB -0.590 41.381 42.059 -0.146 0.000 0.901 210 L HN 0.474 nan 8.230 nan 0.000 0.433 211 E N 0.134 120.317 120.200 -0.029 0.000 2.085 211 E HA -0.247 4.104 4.350 0.001 0.000 0.194 211 E C 2.021 178.618 176.600 -0.005 0.000 0.994 211 E CA 1.458 57.851 56.400 -0.013 0.000 0.801 211 E CB -0.092 29.624 29.700 0.028 0.000 0.743 211 E HN 0.575 nan 8.360 nan 0.000 0.453 212 E N 0.511 120.721 120.200 0.018 0.000 2.152 212 E HA -0.094 4.257 4.350 0.001 0.000 0.192 212 E C 1.387 177.992 176.600 0.008 0.000 0.983 212 E CA 0.722 57.130 56.400 0.013 0.000 0.818 212 E CB -0.131 29.584 29.700 0.026 0.000 0.758 212 E HN 0.311 nan 8.360 nan 0.000 0.467 213 N N 0.530 119.251 118.700 0.036 0.000 2.412 213 N HA 0.073 4.813 4.740 0.001 0.000 0.184 213 N C 1.655 177.171 175.510 0.010 0.000 1.101 213 N CA 0.237 53.320 53.050 0.055 0.000 0.881 213 N CB 0.210 38.765 38.487 0.113 0.000 0.969 213 N HN 0.062 nan 8.380 nan 0.000 0.459 214 A N 1.997 124.736 122.820 -0.135 0.000 1.884 214 A HA -0.261 4.060 4.320 0.001 0.000 0.219 214 A C 2.012 179.399 177.584 -0.328 0.000 1.197 214 A CA 1.575 53.276 52.037 -0.560 0.000 0.637 214 A CB -0.489 18.066 19.000 -0.741 0.000 0.827 214 A HN 0.299 nan 8.150 nan 0.000 0.450 215 E N -1.155 118.936 120.200 -0.183 0.000 2.077 215 E HA -0.123 4.228 4.350 0.001 0.000 0.193 215 E C 2.181 178.746 176.600 -0.058 0.000 0.989 215 E CA 1.580 57.913 56.400 -0.111 0.000 0.800 215 E CB -0.310 29.346 29.700 -0.074 0.000 0.746 215 E HN 0.676 nan 8.360 nan 0.000 0.452 216 T N 1.421 115.960 114.554 -0.026 0.000 2.674 216 T HA -0.138 4.212 4.350 0.001 0.000 0.265 216 T C 2.027 176.755 174.700 0.047 0.000 1.039 216 T CA 0.997 63.106 62.100 0.015 0.000 1.150 216 T CB -0.234 68.655 68.868 0.035 0.000 0.864 216 T HN 0.091 nan 8.240 nan 0.000 0.427 217 I N 0.545 121.160 120.570 0.074 0.000 2.113 217 I HA -0.139 4.032 4.170 0.001 0.000 0.238 217 I C 2.380 178.537 176.117 0.066 0.000 1.070 217 I CA 0.956 62.340 61.300 0.140 0.000 1.332 217 I CB -0.416 37.746 38.000 0.271 0.000 1.044 217 I HN 0.133 nan 8.210 nan 0.000 0.402 218 L N 1.205 122.435 121.223 0.013 0.000 2.127 218 L HA -0.239 4.102 4.340 0.001 0.000 0.211 218 L C 2.437 179.279 176.870 -0.046 0.000 1.089 218 L CA 1.849 56.671 54.840 -0.029 0.000 0.757 218 L CB -0.749 41.272 42.059 -0.063 0.000 0.899 218 L HN 0.149 nan 8.230 nan 0.000 0.434 219 K N -0.917 119.464 120.400 -0.033 0.000 2.025 219 K HA -0.152 4.168 4.320 0.001 0.000 0.207 219 K C 2.017 178.590 176.600 -0.044 0.000 1.049 219 K CA 1.325 57.592 56.287 -0.034 0.000 0.933 219 K CB -0.231 32.255 32.500 -0.023 0.000 0.714 219 K HN 0.366 nan 8.250 nan 0.000 0.438 220 A N 0.685 123.495 122.820 -0.017 0.000 1.933 220 A HA -0.107 4.214 4.320 0.001 0.000 0.218 220 A C 2.228 179.713 177.584 -0.164 0.000 1.175 220 A CA 1.655 53.659 52.037 -0.055 0.000 0.628 220 A CB -0.619 18.449 19.000 0.114 0.000 0.814 220 A HN 0.194 nan 8.150 nan 0.000 0.444 221 V N -0.081 119.758 119.914 -0.126 0.000 2.358 221 V HA -0.220 3.901 4.120 0.001 0.000 0.246 221 V C 2.385 178.391 176.094 -0.146 0.000 1.047 221 V CA 2.149 64.314 62.300 -0.224 0.000 1.035 221 V CB -0.742 30.820 31.823 -0.436 0.000 0.658 221 V HN 0.541 nan 8.190 nan 0.000 0.452 222 R N -0.540 119.900 120.500 -0.100 0.000 2.310 222 R HA 0.099 4.440 4.340 0.001 0.000 0.202 222 R C 1.289 177.549 176.300 -0.066 0.000 0.933 222 R CA -0.208 55.854 56.100 -0.063 0.000 1.054 222 R CB 0.003 30.278 30.300 -0.041 0.000 0.985 222 R HN 0.352 nan 8.270 nan 0.000 0.489 223 R N 2.040 122.485 120.500 -0.092 0.000 2.738 223 R HA -0.022 4.318 4.340 0.001 0.000 0.268 223 R C -0.425 175.825 176.300 -0.083 0.000 1.062 223 R CA 0.118 56.166 56.100 -0.088 0.000 1.158 223 R CB 0.683 30.916 30.300 -0.111 0.000 1.046 223 R HN -0.137 nan 8.270 nan 0.000 0.493 224 E N 2.446 122.607 120.200 -0.065 0.000 2.081 224 E HA 0.192 4.542 4.350 0.001 0.000 0.281 224 E C -1.236 175.327 176.600 -0.063 0.000 0.986 224 E CA -0.546 55.821 56.400 -0.055 0.000 0.796 224 E CB 1.171 30.847 29.700 -0.040 0.000 1.085 224 E HN 0.293 nan 8.360 nan 0.000 0.398 225 V N 4.283 124.156 119.914 -0.069 0.000 2.567 225 V HA 0.316 4.437 4.120 0.001 0.000 0.289 225 V C 0.495 176.555 176.094 -0.056 0.000 1.049 225 V CA -0.702 61.555 62.300 -0.072 0.000 0.969 225 V CB 1.691 33.462 31.823 -0.086 0.000 0.995 225 V HN 0.762 nan 8.190 nan 0.000 0.471 226 T N 6.126 120.647 114.554 -0.056 0.000 2.913 226 T HA 0.167 4.517 4.350 0.001 0.000 0.297 226 T C -1.396 173.272 174.700 -0.054 0.000 1.029 226 T CA -0.709 61.362 62.100 -0.048 0.000 1.104 226 T CB 1.057 69.898 68.868 -0.045 0.000 0.964 226 T HN 0.567 nan 8.240 nan 0.000 0.532 227 P HA -0.156 nan 4.420 nan 0.000 0.219 227 P C 1.241 178.505 177.300 -0.060 0.000 1.151 227 P CA 1.219 64.292 63.100 -0.045 0.000 0.850 227 P CB 0.072 31.751 31.700 -0.035 0.000 0.784 228 G N -2.016 106.740 108.800 -0.074 0.000 2.945 228 G HA2 0.043 4.004 3.960 0.001 0.000 0.225 228 G HA3 0.043 4.004 3.960 0.001 0.000 0.225 228 G C 0.172 174.964 174.900 -0.180 0.000 1.046 228 G CA -0.175 44.861 45.100 -0.106 0.000 0.842 228 G HN 0.380 nan 8.290 nan 0.000 0.543 229 E N 0.543 120.653 120.200 -0.150 0.000 2.371 229 E HA 0.226 4.577 4.350 0.001 0.000 0.257 229 E C -0.841 175.630 176.600 -0.215 0.000 1.134 229 E CA -0.623 55.673 56.400 -0.173 0.000 0.919 229 E CB 0.564 30.215 29.700 -0.082 0.000 1.025 229 E HN 0.125 nan 8.360 nan 0.000 0.438 230 H N 1.272 120.330 119.070 -0.020 0.000 2.580 230 H HA 0.074 4.631 4.556 0.001 0.000 0.322 230 H C 0.824 176.100 175.328 -0.086 0.000 1.082 230 H CA -0.147 55.892 56.048 -0.015 0.000 1.383 230 H CB 1.540 31.308 29.762 0.011 0.000 1.450 230 H HN 0.690 nan 8.280 nan 0.000 0.505 231 R N 2.546 123.018 120.500 -0.048 0.000 2.105 231 R HA -0.117 4.223 4.340 0.001 0.000 0.239 231 R C 0.175 176.169 176.300 -0.511 0.000 1.135 231 R CA 1.518 57.396 56.100 -0.370 0.000 0.967 231 R CB 0.100 30.025 30.300 -0.626 0.000 0.861 231 R HN 0.323 nan 8.270 nan 0.000 0.442 232 F N 1.537 121.543 119.950 0.093 0.000 2.916 232 F HA 0.240 4.768 4.527 0.001 0.000 0.294 232 F C 1.148 176.917 175.800 -0.051 0.000 1.189 232 F CA -0.599 57.426 58.000 0.041 0.000 1.369 232 F CB 0.237 39.316 39.000 0.131 0.000 0.961 232 F HN -0.068 nan 8.300 nan 0.000 0.508 233 E N 1.229 121.458 120.200 0.049 0.000 2.144 233 E HA -0.261 4.090 4.350 0.001 0.000 0.243 233 E C 2.078 178.665 176.600 -0.021 0.000 1.043 233 E CA 1.850 58.257 56.400 0.011 0.000 0.952 233 E CB -0.843 28.863 29.700 0.009 0.000 0.849 233 E HN 0.438 nan 8.360 nan 0.000 0.522 234 G N -0.090 108.712 108.800 0.002 0.000 3.496 234 G HA2 0.125 4.086 3.960 0.001 0.000 0.273 234 G HA3 0.125 4.086 3.960 0.001 0.000 0.273 234 G C 0.562 175.471 174.900 0.014 0.000 1.279 234 G CA 0.682 45.780 45.100 -0.004 0.000 1.041 234 G HN 0.323 nan 8.290 nan 0.000 0.539 235 T N -4.275 110.300 114.554 0.035 0.000 3.332 235 T HA 0.249 4.599 4.350 0.001 0.000 0.304 235 T C 1.074 175.813 174.700 0.066 0.000 0.971 235 T CA -0.211 61.930 62.100 0.068 0.000 0.954 235 T CB 0.214 69.157 68.868 0.124 0.000 1.175 235 T HN 0.242 nan 8.240 nan 0.000 0.519 236 E N 1.726 121.901 120.200 -0.043 0.000 2.038 236 E HA -0.177 4.173 4.350 0.001 0.000 0.195 236 E C 1.865 178.531 176.600 0.110 0.000 1.000 236 E CA 1.508 57.830 56.400 -0.131 0.000 0.803 236 E CB -0.003 29.337 29.700 -0.599 0.000 0.750 236 E HN 0.487 nan 8.360 nan 0.000 0.448 237 E N 0.601 120.831 120.200 0.049 0.000 2.085 237 E HA -0.190 4.161 4.350 0.001 0.000 0.194 237 E C 2.191 178.838 176.600 0.080 0.000 0.994 237 E CA 0.769 57.213 56.400 0.073 0.000 0.801 237 E CB -0.163 29.560 29.700 0.038 0.000 0.743 237 E HN 0.300 nan 8.360 nan 0.000 0.453 238 I N 0.727 121.340 120.570 0.072 0.000 2.163 238 I HA -0.226 3.944 4.170 0.001 0.000 0.240 238 I C 2.579 178.743 176.117 0.079 0.000 1.081 238 I CA 0.698 62.041 61.300 0.071 0.000 1.353 238 I CB -1.031 37.013 38.000 0.073 0.000 1.054 238 I HN 0.123 nan 8.210 nan 0.000 0.407 239 L N 1.257 122.539 121.223 0.098 0.000 1.989 239 L HA -0.230 4.110 4.340 0.001 0.000 0.211 239 L C 2.642 179.536 176.870 0.041 0.000 1.071 239 L CA 2.026 56.905 54.840 0.064 0.000 0.749 239 L CB -0.780 41.292 42.059 0.022 0.000 0.890 239 L HN 0.143 nan 8.230 nan 0.000 0.431 240 K N -0.909 119.556 120.400 0.108 0.000 2.063 240 K HA -0.214 4.107 4.320 0.001 0.000 0.208 240 K C 1.965 178.573 176.600 0.014 0.000 1.048 240 K CA 1.467 57.780 56.287 0.044 0.000 0.928 240 K CB -0.270 32.314 32.500 0.141 0.000 0.713 240 K HN 0.464 nan 8.250 nan 0.000 0.442 241 A N 1.645 124.487 122.820 0.037 0.000 1.877 241 A HA -0.162 4.159 4.320 0.001 0.000 0.216 241 A C 2.083 179.670 177.584 0.004 0.000 1.186 241 A CA 1.354 53.404 52.037 0.021 0.000 0.620 241 A CB -0.449 18.569 19.000 0.030 0.000 0.822 241 A HN 0.247 nan 8.150 nan 0.000 0.443 242 R N -0.285 120.218 120.500 0.005 0.000 2.075 242 R HA 0.003 4.343 4.340 0.001 0.000 0.232 242 R C 2.040 178.311 176.300 -0.048 0.000 1.126 242 R CA 1.376 57.467 56.100 -0.015 0.000 0.963 242 R CB -0.919 29.381 30.300 0.000 0.000 0.858 242 R HN 0.652 nan 8.270 nan 0.000 0.435 243 I N 0.486 121.020 120.570 -0.060 0.000 2.233 243 I HA -0.235 3.936 4.170 0.001 0.000 0.243 243 I C 2.003 178.079 176.117 -0.068 0.000 1.093 243 I CA 0.790 62.034 61.300 -0.093 0.000 1.380 243 I CB -0.239 37.685 38.000 -0.128 0.000 1.067 243 I HN 0.014 nan 8.210 nan 0.000 0.413 244 L N 0.842 122.033 121.223 -0.052 0.000 2.275 244 L HA -0.089 4.251 4.340 0.001 0.000 0.215 244 L C 2.553 179.416 176.870 -0.013 0.000 1.119 244 L CA 1.594 56.413 54.840 -0.036 0.000 0.790 244 L CB -1.029 41.011 42.059 -0.031 0.000 0.919 244 L HN 0.169 nan 8.230 nan 0.000 0.443 245 A N -2.137 120.677 122.820 -0.010 0.000 1.930 245 A HA -0.191 4.130 4.320 0.001 0.000 0.217 245 A C 2.593 180.195 177.584 0.030 0.000 1.175 245 A CA 1.815 53.855 52.037 0.006 0.000 0.627 245 A CB -0.651 18.346 19.000 -0.004 0.000 0.815 245 A HN 0.386 nan 8.150 nan 0.000 0.443 246 S N -0.695 115.012 115.700 0.011 0.000 2.371 246 S HA 0.077 4.548 4.470 0.001 0.000 0.224 246 S C 2.177 176.815 174.600 0.063 0.000 1.029 246 S CA 1.254 59.477 58.200 0.039 0.000 0.978 246 S CB -0.390 62.805 63.200 -0.009 0.000 0.833 246 S HN 0.748 nan 8.310 nan 0.000 0.466 247 A N 1.672 124.502 122.820 0.017 0.000 1.930 247 A HA -0.015 4.306 4.320 0.001 0.000 0.217 247 A C 2.224 179.825 177.584 0.029 0.000 1.175 247 A CA 1.075 53.116 52.037 0.007 0.000 0.627 247 A CB -0.500 18.484 19.000 -0.026 0.000 0.815 247 A HN 0.525 nan 8.150 nan 0.000 0.443 248 R N -1.782 118.745 120.500 0.044 0.000 2.092 248 R HA -0.146 4.194 4.340 0.001 0.000 0.231 248 R C 2.216 178.587 176.300 0.118 0.000 1.119 248 R CA 1.626 57.761 56.100 0.058 0.000 0.970 248 R CB -0.450 29.877 30.300 0.044 0.000 0.864 248 R HN 0.789 nan 8.270 nan 0.000 0.440 249 H N 1.046 120.152 119.070 0.060 0.000 2.357 249 H HA -0.107 4.450 4.556 0.001 0.000 0.301 249 H C 2.016 177.427 175.328 0.140 0.000 1.082 249 H CA 1.974 58.096 56.048 0.124 0.000 1.342 249 H CB 0.102 29.916 29.762 0.086 0.000 1.389 249 H HN -0.123 nan 8.280 nan 0.000 0.511 250 K N 0.551 120.984 120.400 0.055 0.000 2.032 250 K HA -0.058 4.262 4.320 0.001 0.000 0.209 250 K C 2.256 178.813 176.600 -0.071 0.000 1.048 250 K CA 1.539 57.809 56.287 -0.028 0.000 0.927 250 K CB -0.804 31.703 32.500 0.011 0.000 0.712 250 K HN 0.338 nan 8.250 nan 0.000 0.441 251 A N -0.171 122.633 122.820 -0.026 0.000 1.902 251 A HA -0.180 4.141 4.320 0.001 0.000 0.217 251 A C 2.235 179.796 177.584 -0.039 0.000 1.181 251 A CA 1.765 53.783 52.037 -0.032 0.000 0.623 251 A CB -1.112 17.883 19.000 -0.008 0.000 0.818 251 A HN 0.588 nan 8.150 nan 0.000 0.443 252 Y N 0.830 121.056 120.300 -0.123 0.000 2.097 252 Y HA -0.200 4.350 4.550 0.001 0.000 0.282 252 Y C 2.234 178.037 175.900 -0.162 0.000 1.152 252 Y CA 1.988 60.010 58.100 -0.131 0.000 1.136 252 Y CB -0.720 37.660 38.460 -0.133 0.000 0.975 252 Y HN 0.043 nan 8.280 nan 0.000 0.498 253 V N -0.355 119.205 119.914 -0.590 0.000 2.287 253 V HA -0.322 3.799 4.120 0.001 0.000 0.248 253 V C 2.476 178.345 176.094 -0.375 0.000 1.053 253 V CA 1.922 63.859 62.300 -0.604 0.000 1.027 253 V CB -1.001 30.587 31.823 -0.391 0.000 0.646 253 V HN 0.399 nan 8.190 nan 0.000 0.447 254 V N -0.070 119.699 119.914 -0.242 0.000 2.490 254 V HA -0.215 3.905 4.120 0.001 0.000 0.250 254 V C 2.374 178.371 176.094 -0.161 0.000 1.061 254 V CA 2.257 64.460 62.300 -0.162 0.000 1.064 254 V CB -0.530 31.226 31.823 -0.110 0.000 0.670 254 V HN 0.572 nan 8.190 nan 0.000 0.461 255 S N -0.602 114.987 115.700 -0.184 0.000 2.527 255 S HA 0.292 4.763 4.470 0.001 0.000 0.222 255 S C 0.991 175.492 174.600 -0.165 0.000 0.985 255 S CA 0.509 58.623 58.200 -0.143 0.000 0.921 255 S CB -0.074 63.069 63.200 -0.095 0.000 0.772 255 S HN 0.607 nan 8.310 nan 0.000 0.529 263 L N 1.497 122.699 121.223 -0.034 0.000 2.217 263 L HA 0.394 4.735 4.340 0.001 0.000 0.211 263 L C 2.256 179.110 176.870 -0.027 0.000 1.107 263 L CA 2.108 56.932 54.840 -0.027 0.000 0.783 263 L CB -0.328 41.693 42.059 -0.065 0.000 0.919 263 L HN 0.239 nan 8.230 nan 0.000 0.442 264 R N -0.702 119.766 120.500 -0.052 0.000 2.280 264 R HA -0.071 4.269 4.340 0.001 0.000 0.207 264 R C 1.906 178.199 176.300 -0.011 0.000 1.043 264 R CA 0.959 57.030 56.100 -0.048 0.000 1.006 264 R CB -0.281 29.978 30.300 -0.068 0.000 0.885 264 R HN 0.579 nan 8.270 nan 0.000 0.467 265 N N 0.069 118.772 118.700 0.004 0.000 2.166 265 N HA -0.145 4.596 4.740 0.001 0.000 0.186 265 N C 1.520 177.065 175.510 0.059 0.000 1.019 265 N CA 0.974 54.040 53.050 0.026 0.000 0.856 265 N CB -0.005 38.501 38.487 0.031 0.000 0.993 265 N HN 0.192 nan 8.380 nan 0.000 0.426 266 L N 0.993 122.260 121.223 0.073 0.000 2.127 266 L HA -0.179 4.161 4.340 0.001 0.000 0.211 266 L C 1.981 178.946 176.870 0.158 0.000 1.089 266 L CA 0.800 55.711 54.840 0.118 0.000 0.757 266 L CB -0.443 41.684 42.059 0.112 0.000 0.899 266 L HN 0.287 nan 8.230 nan 0.000 0.434 267 L N -0.360 120.926 121.223 0.106 0.000 2.450 267 L HA -0.195 4.145 4.340 0.001 0.000 0.224 267 L C 1.329 178.190 176.870 -0.015 0.000 1.149 267 L CA 1.109 55.998 54.840 0.080 0.000 0.816 267 L CB -0.541 41.527 42.059 0.015 0.000 0.932 267 L HN 0.411 nan 8.230 nan 0.000 0.449 268 N N -1.407 117.294 118.700 0.002 0.000 2.268 268 N HA -0.045 4.695 4.740 0.001 0.000 0.204 268 N C -0.023 175.601 175.510 0.190 0.000 1.124 268 N CA -0.471 52.533 53.050 -0.076 0.000 0.838 268 N CB 0.236 38.697 38.487 -0.043 0.000 0.994 268 N HN 0.216 nan 8.380 nan 0.000 0.489 269 W N 1.295 122.651 121.300 0.094 0.000 2.264 269 W HA 0.162 4.822 4.660 0.001 0.000 0.331 269 W C 1.274 177.888 176.519 0.158 0.000 1.364 269 W CA 1.218 58.625 57.345 0.102 0.000 1.253 269 W CB 0.085 29.588 29.460 0.072 0.000 1.215 269 W HN 0.257 nan 8.180 nan 0.000 0.561 270 G N 3.444 111.883 108.800 -0.602 0.000 2.234 270 G HA2 -0.423 3.537 3.960 0.001 0.000 0.260 270 G HA3 -0.423 3.537 3.960 0.001 0.000 0.260 270 G C 0.809 175.418 174.900 -0.485 0.000 0.987 270 G CA 0.684 45.355 45.100 -0.715 0.000 0.625 270 G HN 0.716 nan 8.290 nan 0.000 0.532 271 H N 0.587 119.448 119.070 -0.347 0.000 2.544 271 H HA 0.355 4.911 4.556 0.001 0.000 0.269 271 H C 2.677 177.797 175.328 -0.348 0.000 0.970 271 H CA 1.361 57.131 56.048 -0.464 0.000 1.219 271 H CB 0.236 29.670 29.762 -0.546 0.000 1.421 271 H HN 0.420 nan 8.280 nan 0.000 0.555 272 S N 0.041 115.695 115.700 -0.076 0.000 2.338 272 S HA -0.076 4.395 4.470 0.001 0.000 0.218 272 S C 2.101 176.686 174.600 -0.025 0.000 1.032 272 S CA 1.148 59.341 58.200 -0.011 0.000 0.999 272 S CB -0.071 63.136 63.200 0.012 0.000 0.905 272 S HN 0.312 nan 8.310 nan 0.000 0.439 273 I N 1.293 121.817 120.570 -0.076 0.000 2.406 273 I HA -0.028 4.142 4.170 0.001 0.000 0.249 273 I C 2.677 178.735 176.117 -0.100 0.000 1.122 273 I CA 0.817 62.072 61.300 -0.074 0.000 1.431 273 I CB -0.879 37.064 38.000 -0.096 0.000 1.087 273 I HN 0.359 nan 8.210 nan 0.000 0.424 274 G N 0.207 108.890 108.800 -0.195 0.000 2.446 274 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 274 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 274 G C 1.463 176.313 174.900 -0.083 0.000 1.168 274 G CA 0.948 45.898 45.100 -0.249 0.000 0.771 274 G HN 0.450 nan 8.290 nan 0.000 0.551 275 H N 0.194 119.229 119.070 -0.059 0.000 2.423 275 H HA 0.116 4.673 4.556 0.001 0.000 0.297 275 H C 2.929 178.261 175.328 0.007 0.000 1.075 275 H CA 0.379 56.437 56.048 0.016 0.000 1.342 275 H CB 0.196 29.999 29.762 0.068 0.000 1.395 275 H HN 0.450 nan 8.280 nan 0.000 0.530 276 A N 0.982 123.871 122.820 0.116 0.000 1.902 276 A HA -0.131 4.190 4.320 0.001 0.000 0.217 276 A C 2.325 179.935 177.584 0.042 0.000 1.181 276 A CA 1.150 53.228 52.037 0.069 0.000 0.623 276 A CB -0.530 18.495 19.000 0.042 0.000 0.818 276 A HN 0.301 nan 8.150 nan 0.000 0.443 277 I N -0.802 119.773 120.570 0.009 0.000 2.202 277 I HA -0.238 3.932 4.170 0.001 0.000 0.242 277 I C 2.571 178.689 176.117 0.002 0.000 1.091 277 I CA 1.763 63.053 61.300 -0.017 0.000 1.368 277 I CB -0.401 37.564 38.000 -0.058 0.000 1.058 277 I HN 0.520 nan 8.210 nan 0.000 0.410 278 E N 1.436 121.650 120.200 0.025 0.000 2.085 278 E HA -0.259 4.091 4.350 0.001 0.000 0.194 278 E C 2.261 178.886 176.600 0.042 0.000 0.994 278 E CA 1.370 57.797 56.400 0.045 0.000 0.801 278 E CB -0.052 29.715 29.700 0.112 0.000 0.743 278 E HN 0.469 nan 8.360 nan 0.000 0.453 279 A N 0.686 123.534 122.820 0.048 0.000 1.986 279 A HA -0.197 4.123 4.320 0.001 0.000 0.220 279 A C 2.062 179.668 177.584 0.036 0.000 1.171 279 A CA 1.618 53.679 52.037 0.040 0.000 0.640 279 A CB -0.527 18.506 19.000 0.054 0.000 0.811 279 A HN 0.375 nan 8.150 nan 0.000 0.451 280 I N -1.315 119.274 120.570 0.031 0.000 2.429 280 I HA -0.055 4.116 4.170 0.001 0.000 0.247 280 I C 1.983 178.106 176.117 0.010 0.000 1.099 280 I CA 0.628 61.940 61.300 0.021 0.000 1.422 280 I CB -0.234 37.774 38.000 0.013 0.000 1.112 280 I HN 0.180 nan 8.210 nan 0.000 0.430 281 L N 0.029 121.254 121.223 0.003 0.000 2.418 281 L HA 0.039 4.379 4.340 0.001 0.000 0.218 281 L C 1.382 178.257 176.870 0.007 0.000 1.125 281 L CA 0.197 55.036 54.840 -0.001 0.000 0.835 281 L CB -0.456 41.594 42.059 -0.015 0.000 0.953 281 L HN 0.205 nan 8.230 nan 0.000 0.454 282 T N 1.097 115.660 114.554 0.015 0.000 2.898 282 T HA 0.118 4.469 4.350 0.001 0.000 0.301 282 T C -1.486 173.222 174.700 0.014 0.000 1.049 282 T CA -1.229 60.883 62.100 0.019 0.000 1.095 282 T CB 1.069 69.953 68.868 0.025 0.000 0.976 282 T HN 0.015 nan 8.240 nan 0.000 0.539 283 P HA 0.123 nan 4.420 nan 0.000 0.255 283 P C 0.688 177.997 177.300 0.015 0.000 1.248 283 P CA 0.198 63.307 63.100 0.015 0.000 0.807 283 P CB 0.402 32.109 31.700 0.011 0.000 1.150 284 Q N -0.019 119.789 119.800 0.012 0.000 2.084 284 Q HA -0.026 4.315 4.340 0.001 0.000 0.202 284 Q C 0.990 176.997 176.000 0.011 0.000 0.978 284 Q CA 1.176 56.986 55.803 0.011 0.000 0.844 284 Q CB -0.300 28.442 28.738 0.008 0.000 0.898 284 Q HN 0.278 nan 8.270 nan 0.000 0.426 285 I N 0.935 121.511 120.570 0.010 0.000 2.412 285 I HA 0.221 4.392 4.170 0.001 0.000 0.296 285 I C 0.074 176.202 176.117 0.019 0.000 0.987 285 I CA -0.874 60.431 61.300 0.007 0.000 1.180 285 I CB 0.843 38.839 38.000 -0.006 0.000 1.340 285 I HN 0.084 nan 8.210 nan 0.000 0.455 286 L N 4.041 125.277 121.223 0.022 0.000 2.466 286 L HA 0.153 4.493 4.340 0.001 0.000 0.257 286 L C 1.791 178.694 176.870 0.056 0.000 1.189 286 L CA -0.380 54.488 54.840 0.047 0.000 0.813 286 L CB 0.173 42.260 42.059 0.046 0.000 1.118 286 L HN 0.620 nan 8.230 nan 0.000 0.471 287 H N 1.454 120.522 119.070 -0.003 0.000 2.289 287 H HA -0.159 4.397 4.556 0.001 0.000 0.296 287 H C 1.794 177.097 175.328 -0.041 0.000 1.091 287 H CA 2.171 58.218 56.048 -0.001 0.000 1.274 287 H CB -0.176 29.602 29.762 0.028 0.000 1.364 287 H HN 0.765 nan 8.280 nan 0.000 0.490 288 G N -0.254 108.496 108.800 -0.083 0.000 2.432 288 G HA2 -0.247 3.713 3.960 0.001 0.000 0.219 288 G HA3 -0.247 3.713 3.960 0.001 0.000 0.219 288 G C 1.545 176.342 174.900 -0.171 0.000 1.135 288 G CA 0.886 45.886 45.100 -0.167 0.000 0.767 288 G HN 0.573 nan 8.290 nan 0.000 0.550 289 E N -0.513 119.626 120.200 -0.102 0.000 2.072 289 E HA -0.094 4.257 4.350 0.001 0.000 0.191 289 E C 2.564 179.086 176.600 -0.130 0.000 0.985 289 E CA 0.965 57.315 56.400 -0.084 0.000 0.801 289 E CB -0.196 29.481 29.700 -0.037 0.000 0.750 289 E HN 0.432 nan 8.360 nan 0.000 0.452 290 C N 0.351 119.557 119.300 -0.158 0.000 2.457 290 C HA -0.039 4.421 4.460 0.001 0.000 0.278 290 C C 2.681 177.501 174.990 -0.283 0.000 1.309 290 C CA 0.177 59.089 59.018 -0.177 0.000 1.735 290 C CB -0.473 27.190 27.740 -0.129 0.000 1.992 290 C HN 0.245 nan 8.230 nan 0.000 0.493 291 V N 1.219 120.876 119.914 -0.429 0.000 2.667 291 V HA -0.117 4.004 4.120 0.001 0.000 0.252 291 V C 2.626 178.466 176.094 -0.422 0.000 1.065 291 V CA 1.858 63.816 62.300 -0.568 0.000 1.083 291 V CB -1.061 30.263 31.823 -0.832 0.000 0.692 291 V HN 0.578 nan 8.190 nan 0.000 0.468 292 A N 0.330 122.976 122.820 -0.290 0.000 1.877 292 A HA -0.168 4.152 4.320 0.001 0.000 0.216 292 A C 2.149 179.615 177.584 -0.196 0.000 1.186 292 A CA 1.850 53.764 52.037 -0.205 0.000 0.620 292 A CB -0.497 18.434 19.000 -0.115 0.000 0.822 292 A HN 0.488 nan 8.150 nan 0.000 0.443 293 I N -0.273 120.192 120.570 -0.175 0.000 2.286 293 I HA -0.187 3.983 4.170 0.001 0.000 0.248 293 I C 2.630 178.635 176.117 -0.188 0.000 1.115 293 I CA 1.036 62.249 61.300 -0.145 0.000 1.392 293 I CB -0.552 37.376 38.000 -0.120 0.000 1.065 293 I HN 0.407 nan 8.210 nan 0.000 0.418 294 G N 0.562 109.206 108.800 -0.260 0.000 2.408 294 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 294 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 294 G C 1.741 176.402 174.900 -0.399 0.000 1.150 294 G CA 0.373 45.291 45.100 -0.303 0.000 0.776 294 G HN 0.216 nan 8.290 nan 0.000 0.542 295 M N 0.047 119.330 119.600 -0.529 0.000 2.175 295 M HA -0.036 4.444 4.480 0.001 0.000 0.264 295 M C 2.635 178.715 176.300 -0.367 0.000 1.063 295 M CA 0.802 55.611 55.300 -0.818 0.000 1.119 295 M CB -0.156 31.896 32.600 -0.913 0.000 1.377 295 M HN 0.116 nan 8.290 nan 0.000 0.415 296 V N 0.302 120.099 119.914 -0.194 0.000 2.307 296 V HA -0.235 3.886 4.120 0.001 0.000 0.245 296 V C 2.389 178.459 176.094 -0.041 0.000 1.045 296 V CA 1.483 63.750 62.300 -0.055 0.000 1.024 296 V CB -0.653 31.145 31.823 -0.042 0.000 0.651 296 V HN 0.365 nan 8.190 nan 0.000 0.449 297 K N 0.213 120.562 120.400 -0.086 0.000 2.057 297 K HA -0.166 4.155 4.320 0.001 0.000 0.207 297 K C 2.034 178.615 176.600 -0.031 0.000 1.049 297 K CA 1.436 57.686 56.287 -0.061 0.000 0.931 297 K CB -0.342 32.108 32.500 -0.084 0.000 0.714 297 K HN 0.562 nan 8.250 nan 0.000 0.440 298 E N 0.269 120.434 120.200 -0.058 0.000 2.208 298 E HA -0.072 4.279 4.350 0.001 0.000 0.193 298 E C 1.855 178.565 176.600 0.183 0.000 0.988 298 E CA 0.685 57.106 56.400 0.034 0.000 0.828 298 E CB 0.048 29.722 29.700 -0.044 0.000 0.763 298 E HN 0.277 nan 8.360 nan 0.000 0.478 299 A N 1.252 124.192 122.820 0.200 0.000 1.930 299 A HA -0.158 4.162 4.320 0.001 0.000 0.215 299 A C 1.833 179.492 177.584 0.125 0.000 1.176 299 A CA 0.961 53.148 52.037 0.250 0.000 0.632 299 A CB -0.171 18.999 19.000 0.283 0.000 0.819 299 A HN 0.112 nan 8.150 nan 0.000 0.445 300 E N -0.590 119.660 120.200 0.082 0.000 2.150 300 E HA -0.140 4.211 4.350 0.001 0.000 0.193 300 E C 1.864 178.506 176.600 0.071 0.000 0.985 300 E CA 0.963 57.398 56.400 0.058 0.000 0.814 300 E CB -0.191 29.525 29.700 0.027 0.000 0.752 300 E HN 0.502 nan 8.360 nan 0.000 0.466 301 L N 1.056 122.319 121.223 0.068 0.000 2.027 301 L HA -0.082 4.259 4.340 0.001 0.000 0.206 301 L C 2.216 179.146 176.870 0.101 0.000 1.074 301 L CA 1.965 56.854 54.840 0.082 0.000 0.745 301 L CB -0.609 41.486 42.059 0.060 0.000 0.898 301 L HN 0.018 nan 8.230 nan 0.000 0.433 302 A N -0.354 122.509 122.820 0.072 0.000 1.933 302 A HA -0.242 4.078 4.320 0.001 0.000 0.218 302 A C 2.552 180.130 177.584 -0.009 0.000 1.175 302 A CA 1.762 53.805 52.037 0.009 0.000 0.628 302 A CB -0.668 18.338 19.000 0.009 0.000 0.814 302 A HN 0.531 nan 8.150 nan 0.000 0.444 303 R N -1.339 119.179 120.500 0.031 0.000 2.092 303 R HA -0.209 4.131 4.340 0.001 0.000 0.231 303 R C 2.158 178.479 176.300 0.034 0.000 1.119 303 R CA 1.855 57.967 56.100 0.020 0.000 0.970 303 R CB -0.472 29.851 30.300 0.038 0.000 0.864 303 R HN 0.720 nan 8.270 nan 0.000 0.440 304 H N 0.529 119.586 119.070 -0.022 0.000 2.352 304 H HA -0.067 4.489 4.556 0.001 0.000 0.299 304 H C 1.373 176.682 175.328 -0.033 0.000 1.097 304 H CA 1.851 57.887 56.048 -0.021 0.000 1.311 304 H CB -0.135 29.620 29.762 -0.013 0.000 1.377 304 H HN 0.202 nan 8.280 nan 0.000 0.504 305 L N -0.096 121.062 121.223 -0.109 0.000 2.660 305 L HA 0.179 4.520 4.340 0.001 0.000 0.238 305 L C 1.484 178.252 176.870 -0.169 0.000 1.161 305 L CA 0.346 55.078 54.840 -0.179 0.000 0.937 305 L CB -0.303 41.690 42.059 -0.111 0.000 1.122 305 L HN 0.612 nan 8.230 nan 0.000 0.435 306 G N 0.654 109.371 108.800 -0.138 0.000 2.258 306 G HA2 -0.312 3.649 3.960 0.001 0.000 0.274 306 G HA3 -0.312 3.649 3.960 0.001 0.000 0.274 306 G C 0.773 175.600 174.900 -0.122 0.000 1.021 306 G CA 0.787 45.822 45.100 -0.109 0.000 0.798 306 G HN 0.512 nan 8.290 nan 0.000 0.507 307 I N -1.601 118.872 120.570 -0.161 0.000 3.081 307 I HA 0.288 4.459 4.170 0.001 0.000 0.274 307 I C 0.981 177.020 176.117 -0.130 0.000 1.178 307 I CA 0.136 61.301 61.300 -0.224 0.000 1.460 307 I CB 0.212 37.943 38.000 -0.448 0.000 1.137 307 I HN 0.223 nan 8.210 nan 0.000 0.443 308 L N 1.364 122.533 121.223 -0.090 0.000 2.341 308 L HA 0.409 4.750 4.340 0.001 0.000 0.278 308 L C -0.308 176.539 176.870 -0.039 0.000 1.005 308 L CA -0.454 54.351 54.840 -0.059 0.000 0.818 308 L CB 1.196 43.230 42.059 -0.043 0.000 1.259 308 L HN -0.086 nan 8.230 nan 0.000 0.418 309 K N 3.001 123.378 120.400 -0.038 0.000 2.382 309 K HA 0.274 4.595 4.320 0.001 0.000 0.275 309 K C 1.176 177.767 176.600 -0.016 0.000 1.009 309 K CA 0.595 56.866 56.287 -0.027 0.000 0.970 309 K CB 0.683 33.166 32.500 -0.029 0.000 0.934 309 K HN 0.877 nan 8.250 nan 0.000 0.479 310 G N 1.336 110.133 108.800 -0.006 0.000 2.450 310 G HA2 -0.213 3.748 3.960 0.001 0.000 0.220 310 G HA3 -0.213 3.748 3.960 0.001 0.000 0.220 310 G C 1.294 176.197 174.900 0.006 0.000 1.130 310 G CA 0.556 45.660 45.100 0.006 0.000 0.760 310 G HN 0.401 nan 8.290 nan 0.000 0.557 311 V N 1.344 121.257 119.914 -0.002 0.000 2.392 311 V HA -0.159 3.961 4.120 0.001 0.000 0.249 311 V C 3.265 179.354 176.094 -0.007 0.000 1.059 311 V CA 1.978 64.278 62.300 -0.000 0.000 1.051 311 V CB -0.712 31.107 31.823 -0.006 0.000 0.658 311 V HN 0.493 nan 8.190 nan 0.000 0.455 312 A N -0.284 122.519 122.820 -0.028 0.000 1.898 312 A HA -0.121 4.199 4.320 0.001 0.000 0.216 312 A C 2.363 179.935 177.584 -0.021 0.000 1.181 312 A CA 1.818 53.818 52.037 -0.061 0.000 0.620 312 A CB -0.561 18.386 19.000 -0.090 0.000 0.819 312 A HN 0.344 nan 8.150 nan 0.000 0.442 313 V N -0.062 119.861 119.914 0.015 0.000 2.343 313 V HA -0.218 3.903 4.120 0.001 0.000 0.247 313 V C 2.751 178.886 176.094 0.068 0.000 1.051 313 V CA 2.275 64.608 62.300 0.055 0.000 1.036 313 V CB -0.863 30.990 31.823 0.051 0.000 0.654 313 V HN 0.540 nan 8.190 nan 0.000 0.451 314 S N -0.460 115.272 115.700 0.052 0.000 2.368 314 S HA -0.190 4.281 4.470 0.001 0.000 0.225 314 S C 2.117 176.774 174.600 0.096 0.000 1.030 314 S CA 1.485 59.722 58.200 0.062 0.000 0.999 314 S CB -0.302 62.925 63.200 0.046 0.000 0.844 314 S HN 0.540 nan 8.310 nan 0.000 0.459 315 R N 0.512 121.071 120.500 0.099 0.000 2.081 315 R HA 0.003 4.344 4.340 0.001 0.000 0.235 315 R C 2.206 178.696 176.300 0.316 0.000 1.131 315 R CA 1.356 57.565 56.100 0.181 0.000 0.960 315 R CB -0.510 29.860 30.300 0.116 0.000 0.856 315 R HN 0.405 nan 8.270 nan 0.000 0.436 316 I N 0.192 120.916 120.570 0.256 0.000 2.202 316 I HA -0.247 3.924 4.170 0.001 0.000 0.242 316 I C 2.272 178.546 176.117 0.262 0.000 1.091 316 I CA 1.070 62.594 61.300 0.373 0.000 1.368 316 I CB -0.252 37.934 38.000 0.311 0.000 1.058 316 I HN -0.037 nan 8.210 nan 0.000 0.410 317 V N 0.982 120.996 119.914 0.167 0.000 2.295 317 V HA -0.294 3.826 4.120 0.001 0.000 0.246 317 V C 2.385 178.546 176.094 0.110 0.000 1.049 317 V CA 1.909 64.275 62.300 0.111 0.000 1.024 317 V CB -0.712 31.156 31.823 0.075 0.000 0.648 317 V HN 0.394 nan 8.190 nan 0.000 0.447 318 K N -0.982 119.491 120.400 0.121 0.000 2.155 318 K HA -0.146 4.175 4.320 0.001 0.000 0.203 318 K C 2.257 178.921 176.600 0.106 0.000 1.052 318 K CA 1.471 57.817 56.287 0.098 0.000 0.948 318 K CB -0.497 32.056 32.500 0.089 0.000 0.728 318 K HN 0.523 nan 8.250 nan 0.000 0.448 319 C N 1.131 120.527 119.300 0.162 0.000 2.440 319 C HA 0.005 4.466 4.460 0.001 0.000 0.278 319 C C 2.399 177.498 174.990 0.183 0.000 1.295 319 C CA 0.410 59.507 59.018 0.131 0.000 1.738 319 C CB -0.858 26.901 27.740 0.032 0.000 1.987 319 C HN 0.387 nan 8.230 nan 0.000 0.492 320 L N 1.108 122.429 121.223 0.164 0.000 2.017 320 L HA -0.087 4.253 4.340 0.001 0.000 0.208 320 L C 2.997 179.945 176.870 0.130 0.000 1.073 320 L CA 1.756 56.679 54.840 0.139 0.000 0.745 320 L CB -0.729 41.382 42.059 0.088 0.000 0.894 320 L HN 0.410 nan 8.230 nan 0.000 0.432 321 A N -0.147 122.727 122.820 0.091 0.000 1.933 321 A HA -0.133 4.187 4.320 0.001 0.000 0.218 321 A C 2.467 180.075 177.584 0.041 0.000 1.175 321 A CA 1.523 53.595 52.037 0.059 0.000 0.628 321 A CB -0.662 18.363 19.000 0.041 0.000 0.814 321 A HN 0.406 nan 8.150 nan 0.000 0.444 322 A N -2.082 120.751 122.820 0.022 0.000 2.070 322 A HA -0.035 4.286 4.320 0.001 0.000 0.220 322 A C 1.649 179.115 177.584 -0.197 0.000 1.159 322 A CA 1.227 53.208 52.037 -0.095 0.000 0.656 322 A CB -0.586 18.326 19.000 -0.147 0.000 0.800 322 A HN 0.589 nan 8.150 nan 0.000 0.453 323 Y N -1.146 119.170 120.300 0.026 0.000 2.524 323 Y HA 0.374 4.924 4.550 0.001 0.000 0.266 323 Y C 1.695 177.634 175.900 0.064 0.000 1.180 323 Y CA 0.170 58.302 58.100 0.055 0.000 1.244 323 Y CB 0.307 38.801 38.460 0.056 0.000 1.125 323 Y HN 0.417 nan 8.280 nan 0.000 0.524 324 G N 0.322 109.202 108.800 0.132 0.000 2.157 324 G HA2 -0.276 3.685 3.960 0.001 0.000 0.248 324 G HA3 -0.276 3.685 3.960 0.001 0.000 0.248 324 G C -0.022 174.931 174.900 0.087 0.000 0.979 324 G CA -0.091 45.067 45.100 0.097 0.000 0.650 324 G HN 0.228 nan 8.290 nan 0.000 0.529 325 L N 2.282 123.561 121.223 0.094 0.000 2.375 325 L HA 0.486 4.827 4.340 0.001 0.000 0.271 325 L C -1.193 175.693 176.870 0.028 0.000 1.107 325 L CA -2.147 52.724 54.840 0.053 0.000 0.806 325 L CB 1.021 43.106 42.059 0.043 0.000 1.146 325 L HN -0.012 nan 8.230 nan 0.000 0.447 326 P HA 0.099 nan 4.420 nan 0.000 0.274 326 P C -0.120 177.169 177.300 -0.018 0.000 1.231 326 P CA -0.291 62.805 63.100 -0.007 0.000 0.790 326 P CB 1.164 32.853 31.700 -0.018 0.000 0.951 327 T N -3.094 111.451 114.554 -0.014 0.000 3.043 327 T HA 0.253 4.604 4.350 0.001 0.000 0.272 327 T C 0.448 175.130 174.700 -0.029 0.000 0.990 327 T CA -0.132 61.957 62.100 -0.019 0.000 0.897 327 T CB -0.373 68.498 68.868 0.006 0.000 1.111 327 T HN 0.595 nan 8.240 nan 0.000 0.529 328 S N -0.041 115.640 115.700 -0.031 0.000 2.570 328 S HA 0.579 5.050 4.470 0.001 0.000 0.270 328 S C 0.280 174.854 174.600 -0.044 0.000 1.149 328 S CA -0.997 57.181 58.200 -0.037 0.000 0.837 328 S CB 1.002 64.188 63.200 -0.023 0.000 1.124 328 S HN 0.079 nan 8.310 nan 0.000 0.465 329 L N 0.759 121.949 121.223 -0.055 0.000 2.465 329 L HA 0.111 4.451 4.340 0.001 0.000 0.224 329 L C 1.985 178.823 176.870 -0.053 0.000 1.145 329 L CA 0.820 55.619 54.840 -0.068 0.000 0.834 329 L CB -0.391 41.609 42.059 -0.099 0.000 0.944 329 L HN 0.711 nan 8.230 nan 0.000 0.451 330 K N -0.482 119.896 120.400 -0.035 0.000 2.444 330 K HA -0.008 4.313 4.320 0.001 0.000 0.193 330 K C 0.436 177.028 176.600 -0.013 0.000 1.024 330 K CA -0.183 56.093 56.287 -0.019 0.000 1.077 330 K CB -0.022 32.472 32.500 -0.010 0.000 0.833 330 K HN 0.204 nan 8.250 nan 0.000 0.517 331 D N 0.875 121.265 120.400 -0.017 0.000 2.533 331 D HA -0.082 4.558 4.640 0.001 0.000 0.236 331 D C 0.981 177.277 176.300 -0.006 0.000 1.137 331 D CA 0.097 54.091 54.000 -0.010 0.000 0.867 331 D CB 1.151 41.944 40.800 -0.013 0.000 1.170 331 D HN 0.167 nan 8.370 nan 0.000 0.474 332 A N 6.077 128.897 122.820 -0.001 0.000 1.859 332 A HA -0.264 4.057 4.320 0.001 0.000 0.217 332 A C 2.223 179.808 177.584 0.002 0.000 1.198 332 A CA 1.649 53.687 52.037 0.002 0.000 0.629 332 A CB -0.303 18.699 19.000 0.004 0.000 0.830 332 A HN 0.786 nan 8.150 nan 0.000 0.446 333 R N -0.721 119.781 120.500 0.003 0.000 2.083 333 R HA -0.140 4.201 4.340 0.001 0.000 0.237 333 R C 2.066 178.367 176.300 0.001 0.000 1.137 333 R CA 1.583 57.686 56.100 0.004 0.000 0.951 333 R CB -0.572 29.733 30.300 0.007 0.000 0.851 333 R HN 0.500 nan 8.270 nan 0.000 0.434 334 I N 1.057 121.625 120.570 -0.004 0.000 2.091 334 I HA -0.301 3.869 4.170 0.001 0.000 0.239 334 I C 2.315 178.427 176.117 -0.008 0.000 1.061 334 I CA 1.604 62.898 61.300 -0.010 0.000 1.317 334 I CB -1.104 36.883 38.000 -0.022 0.000 1.031 334 I HN 0.169 nan 8.210 nan 0.000 0.401 335 R N 0.829 121.326 120.500 -0.006 0.000 2.096 335 R HA -0.161 4.180 4.340 0.001 0.000 0.235 335 R C 2.123 178.426 176.300 0.005 0.000 1.127 335 R CA 0.983 57.083 56.100 0.000 0.000 0.968 335 R CB -0.761 29.541 30.300 0.004 0.000 0.861 335 R HN 0.471 nan 8.270 nan 0.000 0.440 336 K N 0.963 121.365 120.400 0.005 0.000 2.057 336 K HA -0.049 4.272 4.320 0.001 0.000 0.207 336 K C 2.048 178.652 176.600 0.007 0.000 1.049 336 K CA 1.031 57.322 56.287 0.006 0.000 0.931 336 K CB -0.003 32.501 32.500 0.006 0.000 0.714 336 K HN 0.107 nan 8.250 nan 0.000 0.440 337 L N 0.443 121.669 121.223 0.006 0.000 2.313 337 L HA -0.022 4.318 4.340 0.001 0.000 0.214 337 L C 1.550 178.424 176.870 0.006 0.000 1.119 337 L CA 1.031 55.874 54.840 0.006 0.000 0.809 337 L CB -0.148 41.915 42.059 0.006 0.000 0.933 337 L HN 0.262 nan 8.230 nan 0.000 0.449 338 T N -2.387 112.169 114.554 0.005 0.000 3.258 338 T HA 0.490 4.840 4.350 0.001 0.000 0.259 338 T C 0.565 175.273 174.700 0.012 0.000 0.963 338 T CA -0.367 61.737 62.100 0.006 0.000 0.919 338 T CB 0.068 68.934 68.868 -0.002 0.000 1.110 338 T HN 0.138 nan 8.240 nan 0.000 0.550 339 A N 0.602 123.429 122.820 0.012 0.000 2.526 339 A HA 0.543 4.863 4.320 0.001 0.000 0.267 339 A C 1.665 179.259 177.584 0.017 0.000 1.095 339 A CA 0.329 52.375 52.037 0.015 0.000 0.775 339 A CB -1.174 17.832 19.000 0.011 0.000 1.036 339 A HN 1.582 nan 8.150 nan 0.000 0.510 340 G N 2.147 110.961 108.800 0.024 0.000 2.218 340 G HA2 -0.167 3.793 3.960 0.001 0.000 0.216 340 G HA3 -0.167 3.793 3.960 0.001 0.000 0.216 340 G C 0.188 175.108 174.900 0.034 0.000 0.994 340 G CA 0.261 45.375 45.100 0.023 0.000 0.637 340 G HN 0.755 nan 8.290 nan 0.000 0.505 341 K N 0.500 120.925 120.400 0.041 0.000 2.207 341 K HA 0.634 4.954 4.320 0.001 0.000 0.255 341 K C -1.114 175.541 176.600 0.091 0.000 0.941 341 K CA -0.853 55.464 56.287 0.050 0.000 0.825 341 K CB 1.764 34.277 32.500 0.022 0.000 1.119 341 K HN 0.282 nan 8.250 nan 0.000 0.430 342 H N 1.305 120.369 119.070 -0.009 0.000 2.947 342 H HA 0.217 4.773 4.556 0.001 0.000 0.354 342 H C -1.369 173.954 175.328 -0.008 0.000 1.085 342 H CA -0.572 55.470 56.048 -0.009 0.000 1.253 342 H CB 1.232 30.988 29.762 -0.011 0.000 1.757 342 H HN 0.650 nan 8.280 nan 0.000 0.523 343 C N 5.168 124.191 119.300 -0.461 0.000 2.183 343 C HA 0.218 4.678 4.460 0.001 0.000 0.409 343 C C 1.033 175.930 174.990 -0.154 0.000 1.022 343 C CA -0.485 58.401 59.018 -0.221 0.000 1.367 343 C CB -2.047 25.576 27.740 -0.195 0.000 1.650 343 C HN 0.625 nan 8.230 nan 0.000 0.499 344 S N 1.628 117.436 115.700 0.180 0.000 2.579 344 S HA 0.209 4.680 4.470 0.001 0.000 0.275 344 S C 1.129 175.789 174.600 0.100 0.000 1.345 344 S CA -0.577 57.772 58.200 0.247 0.000 1.031 344 S CB 0.846 64.153 63.200 0.180 0.000 0.892 344 S HN 0.434 nan 8.310 nan 0.000 0.529 345 V N 1.554 121.520 119.914 0.087 0.000 2.392 345 V HA -0.178 3.943 4.120 0.001 0.000 0.249 345 V C 2.218 178.345 176.094 0.056 0.000 1.059 345 V CA 2.223 64.553 62.300 0.049 0.000 1.051 345 V CB -0.896 30.948 31.823 0.036 0.000 0.658 345 V HN 0.865 nan 8.190 nan 0.000 0.455 346 D N -0.502 119.934 120.400 0.059 0.000 2.117 346 D HA -0.194 4.446 4.640 0.001 0.000 0.198 346 D C 2.215 178.573 176.300 0.097 0.000 0.982 346 D CA 1.495 55.536 54.000 0.068 0.000 0.828 346 D CB -0.155 40.669 40.800 0.041 0.000 0.967 346 D HN 0.441 nan 8.370 nan 0.000 0.464 347 Q N 0.744 120.586 119.800 0.070 0.000 2.135 347 Q HA -0.079 4.261 4.340 0.001 0.000 0.204 347 Q C 2.187 178.268 176.000 0.135 0.000 0.981 347 Q CA 1.026 56.874 55.803 0.076 0.000 0.856 347 Q CB -0.369 28.395 28.738 0.043 0.000 0.902 347 Q HN 0.298 nan 8.270 nan 0.000 0.425 348 L N -0.967 120.311 121.223 0.092 0.000 2.109 348 L HA -0.098 4.242 4.340 0.001 0.000 0.207 348 L C 2.254 179.175 176.870 0.086 0.000 1.086 348 L CA 0.606 55.490 54.840 0.073 0.000 0.760 348 L CB -0.355 41.721 42.059 0.028 0.000 0.910 348 L HN 0.313 nan 8.230 nan 0.000 0.437 349 M N -1.093 118.564 119.600 0.095 0.000 2.175 349 M HA -0.186 4.294 4.480 0.001 0.000 0.264 349 M C 2.344 178.709 176.300 0.108 0.000 1.063 349 M CA 1.627 56.977 55.300 0.082 0.000 1.119 349 M CB -1.019 31.626 32.600 0.075 0.000 1.377 349 M HN 0.166 nan 8.290 nan 0.000 0.415 350 F N 2.311 122.268 119.950 0.011 0.000 2.095 350 F HA -0.256 4.272 4.527 0.000 0.000 0.298 350 F C 2.081 177.888 175.800 0.013 0.000 1.104 350 F CA 1.715 59.721 58.000 0.011 0.000 1.232 350 F CB -0.394 38.613 39.000 0.011 0.000 0.987 350 F HN 0.240 nan 8.300 nan 0.000 0.475 351 N N 0.216 119.014 118.700 0.163 0.000 2.244 351 N HA -0.162 4.579 4.740 0.001 0.000 0.183 351 N C 1.895 177.395 175.510 -0.017 0.000 1.016 351 N CA 1.642 54.725 53.050 0.056 0.000 0.866 351 N CB -0.439 38.122 38.487 0.123 0.000 0.980 351 N HN 0.410 nan 8.380 nan 0.000 0.430 352 M N 0.245 119.847 119.600 0.003 0.000 2.476 352 M HA 0.025 4.505 4.480 0.001 0.000 0.262 352 M C 1.950 178.229 176.300 -0.037 0.000 1.079 352 M CA 0.578 55.878 55.300 0.000 0.000 1.104 352 M CB -0.014 32.594 32.600 0.014 0.000 1.409 352 M HN 0.107 nan 8.290 nan 0.000 0.467 353 A N 0.230 122.993 122.820 -0.095 0.000 2.016 353 A HA 0.021 4.342 4.320 0.001 0.000 0.217 353 A C 1.863 179.360 177.584 -0.145 0.000 1.162 353 A CA 0.810 52.772 52.037 -0.124 0.000 0.662 353 A CB -0.503 18.389 19.000 -0.180 0.000 0.812 353 A HN 0.471 nan 8.150 nan 0.000 0.450 354 L N 0.022 121.135 121.223 -0.183 0.000 2.599 354 L HA 0.037 4.378 4.340 0.001 0.000 0.230 354 L C 0.892 177.719 176.870 -0.072 0.000 1.141 354 L CA -0.179 54.570 54.840 -0.150 0.000 0.877 354 L CB -0.423 41.526 42.059 -0.183 0.000 1.009 354 L HN 0.370 nan 8.230 nan 0.000 0.447 364 K N 3.825 124.247 120.400 0.037 0.000 2.268 364 K HA 0.439 4.759 4.320 0.001 0.000 0.276 364 K C -0.338 176.299 176.600 0.062 0.000 1.080 364 K CA -0.301 56.015 56.287 0.049 0.000 0.910 364 K CB 0.733 33.259 32.500 0.044 0.000 1.163 364 K HN 0.379 nan 8.250 nan 0.000 0.465 365 I N 2.499 123.113 120.570 0.074 0.000 2.460 365 I HA 0.203 4.373 4.170 0.001 0.000 0.298 365 I C 0.074 176.272 176.117 0.134 0.000 0.989 365 I CA -1.351 60.006 61.300 0.095 0.000 1.173 365 I CB 2.043 40.093 38.000 0.082 0.000 1.338 365 I HN 0.152 nan 8.210 nan 0.000 0.456 366 V N 6.808 126.837 119.914 0.192 0.000 2.470 366 V HA 0.180 4.301 4.120 0.001 0.000 0.276 366 V C 0.168 176.420 176.094 0.262 0.000 1.040 366 V CA -0.097 62.342 62.300 0.232 0.000 1.008 366 V CB 0.538 32.549 31.823 0.312 0.000 0.990 366 V HN 0.401 nan 8.190 nan 0.000 0.477 367 L N 6.366 127.683 121.223 0.156 0.000 2.322 367 L HA 0.568 4.908 4.340 0.001 0.000 0.281 367 L C -0.379 176.499 176.870 0.013 0.000 1.014 367 L CA -0.465 54.434 54.840 0.099 0.000 0.815 367 L CB 1.632 43.720 42.059 0.048 0.000 1.247 367 L HN 0.408 nan 8.230 nan 0.000 0.421 368 L N 1.939 123.111 121.223 -0.084 0.000 2.325 368 L HA 0.338 4.678 4.340 0.001 0.000 0.279 368 L C 1.050 177.865 176.870 -0.093 0.000 1.054 368 L CA -0.165 54.567 54.840 -0.180 0.000 0.804 368 L CB 1.967 43.786 42.059 -0.400 0.000 1.200 368 L HN 0.794 nan 8.230 nan 0.000 0.436 369 S N 0.801 116.471 115.700 -0.050 0.000 2.497 369 S HA 0.459 4.930 4.470 0.001 0.000 0.218 369 S C 0.395 174.958 174.600 -0.060 0.000 1.023 369 S CA 0.191 58.383 58.200 -0.013 0.000 0.913 369 S CB 0.639 63.906 63.200 0.111 0.000 0.800 369 S HN 0.720 nan 8.310 nan 0.000 0.505 370 A N 0.359 123.113 122.820 -0.110 0.000 2.599 370 A HA 0.635 4.955 4.320 0.001 0.000 0.294 370 A C -1.350 176.104 177.584 -0.216 0.000 1.055 370 A CA -0.889 51.066 52.037 -0.137 0.000 0.683 370 A CB 0.240 19.182 19.000 -0.097 0.000 1.278 370 A HN 0.185 nan 8.150 nan 0.000 0.412 371 I N 1.886 122.296 120.570 -0.268 0.000 2.662 371 I HA 0.366 4.536 4.170 0.001 0.000 0.285 371 I C 1.518 177.470 176.117 -0.274 0.000 1.161 371 I CA 2.388 63.454 61.300 -0.389 0.000 1.415 371 I CB 0.380 38.036 38.000 -0.574 0.000 1.385 371 I HN 1.617 nan 8.210 nan 0.000 0.552 372 G N 3.618 112.259 108.800 -0.265 0.000 2.175 372 G HA2 -0.220 3.740 3.960 0.001 0.000 0.244 372 G HA3 -0.220 3.740 3.960 0.001 0.000 0.244 372 G C 0.442 175.254 174.900 -0.146 0.000 0.982 372 G CA 0.098 45.094 45.100 -0.173 0.000 0.641 372 G HN 0.625 nan 8.290 nan 0.000 0.527 373 T N 2.383 116.839 114.554 -0.163 0.000 2.985 373 T HA 0.556 4.907 4.350 0.001 0.000 0.315 373 T C -2.864 171.768 174.700 -0.114 0.000 1.001 373 T CA -0.848 61.185 62.100 -0.113 0.000 1.016 373 T CB 3.073 71.893 68.868 -0.081 0.000 0.993 373 T HN 0.060 nan 8.240 nan 0.000 0.454 374 P HA 0.179 nan 4.420 nan 0.000 0.274 374 P C 0.168 177.480 177.300 0.021 0.000 1.231 374 P CA -0.575 62.486 63.100 -0.065 0.000 0.790 374 P CB 0.698 32.370 31.700 -0.047 0.000 0.951 375 Y N 1.738 121.992 120.300 -0.077 0.000 2.181 375 Y HA -0.079 4.471 4.550 0.001 0.000 0.288 375 Y C 0.468 176.349 175.900 -0.031 0.000 1.146 375 Y CA 1.669 59.740 58.100 -0.048 0.000 1.164 375 Y CB 0.309 38.749 38.460 -0.032 0.000 0.982 375 Y HN 0.386 nan 8.280 nan 0.000 0.515 376 E N -2.153 118.019 120.200 -0.047 0.000 2.429 376 E HA 0.198 4.548 4.350 0.001 0.000 0.276 376 E C 0.002 176.583 176.600 -0.032 0.000 0.953 376 E CA 0.106 56.438 56.400 -0.114 0.000 0.787 376 E CB 1.551 31.184 29.700 -0.111 0.000 1.307 376 E HN 0.018 nan 8.360 nan 0.000 0.458 377 T N -0.960 113.573 114.554 -0.034 0.000 3.509 377 T HA 0.129 4.479 4.350 0.001 0.000 0.250 377 T C 0.263 174.967 174.700 0.007 0.000 1.076 377 T CA -0.029 62.067 62.100 -0.005 0.000 0.966 377 T CB -0.642 68.222 68.868 -0.007 0.000 1.046 377 T HN 0.511 nan 8.240 nan 0.000 0.591 378 R N -1.603 118.907 120.500 0.016 0.000 2.826 378 R HA 0.728 5.068 4.340 0.001 0.000 0.269 378 R C -1.423 174.909 176.300 0.053 0.000 1.031 378 R CA -1.121 54.996 56.100 0.028 0.000 0.900 378 R CB 0.484 30.793 30.300 0.015 0.000 1.318 378 R HN 0.022 nan 8.270 nan 0.000 0.447 379 A N 1.167 124.022 122.820 0.059 0.000 2.371 379 A HA 0.540 4.861 4.320 0.001 0.000 0.257 379 A C -0.417 177.216 177.584 0.080 0.000 1.089 379 A CA -0.338 51.747 52.037 0.080 0.000 0.794 379 A CB 0.591 19.634 19.000 0.072 0.000 1.029 379 A HN 0.589 nan 8.150 nan 0.000 0.488 380 S N -0.050 115.712 115.700 0.104 0.000 2.638 380 S HA 0.516 4.986 4.470 0.001 0.000 0.298 380 S C -0.128 174.522 174.600 0.083 0.000 1.111 380 S CA -0.644 57.622 58.200 0.110 0.000 1.027 380 S CB 1.580 64.883 63.200 0.172 0.000 1.064 380 S HN 0.575 nan 8.310 nan 0.000 0.525 381 V N 2.476 122.434 119.914 0.073 0.000 2.583 381 V HA 0.391 4.511 4.120 0.001 0.000 0.287 381 V C -0.261 175.866 176.094 0.054 0.000 1.051 381 V CA -0.241 62.092 62.300 0.055 0.000 1.010 381 V CB 0.982 32.832 31.823 0.045 0.000 0.988 381 V HN 0.639 nan 8.190 nan 0.000 0.478 382 V N 3.384 123.326 119.914 0.047 0.000 2.709 382 V HA 0.687 4.807 4.120 0.001 0.000 0.308 382 V C 0.265 176.383 176.094 0.040 0.000 1.062 382 V CA -0.848 61.479 62.300 0.045 0.000 0.901 382 V CB 1.932 33.785 31.823 0.050 0.000 1.003 382 V HN 1.007 nan 8.190 nan 0.000 0.425 383 A N 3.020 125.865 122.820 0.041 0.000 2.450 383 A HA 0.309 4.629 4.320 0.001 0.000 0.255 383 A C 1.214 178.820 177.584 0.037 0.000 1.096 383 A CA -0.318 51.741 52.037 0.037 0.000 0.778 383 A CB -0.077 18.946 19.000 0.038 0.000 1.031 383 A HN 0.893 nan 8.150 nan 0.000 0.494 384 N N 2.084 120.801 118.700 0.028 0.000 2.247 384 N HA -0.208 4.532 4.740 0.001 0.000 0.189 384 N C 1.242 176.766 175.510 0.023 0.000 1.009 384 N CA 1.912 54.977 53.050 0.024 0.000 0.872 384 N CB -0.116 38.384 38.487 0.021 0.000 0.980 384 N HN 0.858 nan 8.380 nan 0.000 0.436 385 E N 0.792 121.010 120.200 0.030 0.000 2.051 385 E HA -0.147 4.204 4.350 0.001 0.000 0.192 385 E C 1.072 177.691 176.600 0.031 0.000 0.991 385 E CA 0.979 57.398 56.400 0.032 0.000 0.799 385 E CB -0.045 29.681 29.700 0.044 0.000 0.748 385 E HN 0.416 nan 8.360 nan 0.000 0.449 386 D N 0.665 121.101 120.400 0.060 0.000 2.183 386 D HA -0.089 4.551 4.640 0.001 0.000 0.203 386 D C 2.084 178.363 176.300 -0.036 0.000 0.969 386 D CA 0.760 54.804 54.000 0.074 0.000 0.842 386 D CB -0.052 40.864 40.800 0.194 0.000 0.957 386 D HN 0.227 nan 8.370 nan 0.000 0.484 387 I N 0.800 121.367 120.570 -0.005 0.000 2.252 387 I HA -0.193 3.977 4.170 0.001 0.000 0.245 387 I C 2.506 178.597 176.117 -0.043 0.000 1.102 387 I CA 0.850 62.139 61.300 -0.019 0.000 1.385 387 I CB -0.161 37.840 38.000 0.003 0.000 1.064 387 I HN -0.160 nan 8.210 nan 0.000 0.414 388 R N 0.442 120.922 120.500 -0.032 0.000 2.193 388 R HA -0.122 4.219 4.340 0.001 0.000 0.229 388 R C 2.302 178.564 176.300 -0.063 0.000 1.110 388 R CA 1.470 57.552 56.100 -0.031 0.000 0.988 388 R CB -0.222 30.072 30.300 -0.010 0.000 0.871 388 R HN 0.447 nan 8.270 nan 0.000 0.458 389 V N -1.491 118.351 119.914 -0.120 0.000 2.488 389 V HA -0.085 4.035 4.120 0.001 0.000 0.246 389 V C 2.045 178.028 176.094 -0.186 0.000 1.046 389 V CA 1.390 63.583 62.300 -0.178 0.000 1.053 389 V CB -0.389 31.238 31.823 -0.326 0.000 0.679 389 V HN 0.154 nan 8.190 nan 0.000 0.458 390 V N -1.769 118.031 119.914 -0.192 0.000 3.129 390 V HA 0.149 4.270 4.120 0.001 0.000 0.259 390 V C 2.165 178.213 176.094 -0.076 0.000 1.116 390 V CA 1.398 63.620 62.300 -0.130 0.000 1.127 390 V CB -0.832 30.929 31.823 -0.103 0.000 0.742 390 V HN 0.484 nan 8.190 nan 0.000 0.474 391 L N 0.760 121.944 121.223 -0.065 0.000 2.567 391 L HA 0.461 4.802 4.340 0.001 0.000 0.225 391 L C 1.890 178.740 176.870 -0.033 0.000 1.119 391 L CA 0.344 55.158 54.840 -0.044 0.000 0.871 391 L CB -0.557 41.484 42.059 -0.030 0.000 1.036 391 L HN 0.394 nan 8.230 nan 0.000 0.459 392 A N 0.000 122.798 122.820 -0.037 0.000 2.254 392 A HA 0.000 4.320 4.320 0.001 0.000 0.244 392 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 392 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486