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 1nnp_1_B DATA FIRST_RESID 1 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.621 176.600 0.036 0.000 0.988 1 K CA 0.000 56.301 56.287 0.023 0.000 0.838 1 K CB 0.000 32.521 32.500 0.034 0.000 1.064 2 T N 2.117 116.690 114.554 0.031 0.000 2.771 2 T HA 0.240 4.591 4.350 0.002 0.000 0.291 2 T C 0.227 174.945 174.700 0.029 0.000 0.954 2 T CA -0.208 61.924 62.100 0.053 0.000 1.045 2 T CB 1.929 70.823 68.868 0.044 0.000 0.917 2 T HN -0.167 nan 8.240 nan 0.000 0.484 3 V N 4.828 124.764 119.914 0.036 0.000 2.521 3 V HA 0.069 4.190 4.120 0.002 0.000 0.286 3 V C 0.461 176.569 176.094 0.023 0.000 1.034 3 V CA -0.318 61.939 62.300 -0.072 0.000 1.045 3 V CB 0.841 32.450 31.823 -0.356 0.000 0.974 3 V HN 0.660 nan 8.190 nan 0.000 0.480 4 V N 6.998 126.900 119.914 -0.019 0.000 2.389 4 V HA 0.202 4.323 4.120 0.002 0.000 0.264 4 V C 0.155 176.247 176.094 -0.004 0.000 1.049 4 V CA -0.247 62.058 62.300 0.009 0.000 0.932 4 V CB 1.299 33.116 31.823 -0.010 0.000 1.011 4 V HN 0.602 nan 8.190 nan 0.000 0.475 5 V N 4.537 124.477 119.914 0.043 0.000 2.370 5 V HA 0.345 4.466 4.120 0.002 0.000 0.279 5 V C 0.489 176.572 176.094 -0.019 0.000 1.029 5 V CA -0.188 62.120 62.300 0.013 0.000 0.870 5 V CB 1.755 33.617 31.823 0.064 0.000 0.984 5 V HN 0.893 nan 8.190 nan 0.000 0.451 6 T N 3.843 118.367 114.554 -0.050 0.000 2.837 6 T HA 0.611 4.962 4.350 0.002 0.000 0.285 6 T C -0.240 174.405 174.700 -0.091 0.000 0.984 6 T CA 0.049 62.108 62.100 -0.068 0.000 1.049 6 T CB 1.286 70.115 68.868 -0.066 0.000 0.947 6 T HN 0.922 nan 8.240 nan 0.000 0.472 7 T N 3.527 118.006 114.554 -0.125 0.000 2.681 7 T HA 0.681 5.032 4.350 0.002 0.000 0.296 7 T C -1.713 172.874 174.700 -0.189 0.000 1.157 7 T CA -0.680 61.330 62.100 -0.149 0.000 1.025 7 T CB 1.188 69.963 68.868 -0.156 0.000 1.441 7 T HN 0.678 nan 8.240 nan 0.000 0.504 8 I N 1.514 121.962 120.570 -0.203 0.000 2.647 8 I HA 0.525 4.696 4.170 0.002 0.000 0.295 8 I C -1.053 174.972 176.117 -0.152 0.000 1.078 8 I CA -1.297 59.870 61.300 -0.223 0.000 1.048 8 I CB 1.719 39.484 38.000 -0.391 0.000 1.239 8 I HN 0.582 nan 8.210 nan 0.000 0.421 9 L N 6.146 127.297 121.223 -0.119 0.000 2.515 9 L HA 0.244 4.585 4.340 0.002 0.000 0.281 9 L C -0.663 176.198 176.870 -0.014 0.000 1.131 9 L CA 0.445 55.248 54.840 -0.062 0.000 0.905 9 L CB -0.117 41.919 42.059 -0.037 0.000 1.246 9 L HN 0.494 nan 8.230 nan 0.000 0.463 10 E N 2.016 122.227 120.200 0.019 0.000 2.334 10 E HA 0.256 4.607 4.350 0.002 0.000 0.280 10 E C -1.087 175.544 176.600 0.052 0.000 0.899 10 E CA -0.315 56.138 56.400 0.089 0.000 0.813 10 E CB 1.445 31.255 29.700 0.183 0.000 1.318 10 E HN 0.356 nan 8.360 nan 0.000 0.399 11 S N 5.419 121.103 115.700 -0.027 0.000 2.564 11 S HA 0.249 4.720 4.470 0.002 0.000 0.278 11 S C -1.839 172.410 174.600 -0.585 0.000 1.333 11 S CA -0.803 57.272 58.200 -0.207 0.000 1.048 11 S CB 0.911 64.079 63.200 -0.053 0.000 0.900 11 S HN 0.501 nan 8.310 nan 0.000 0.505 12 P HA 0.175 nan 4.420 nan 0.000 0.259 12 P C -0.047 176.810 177.300 -0.738 0.000 1.530 12 P CA -0.010 62.585 63.100 -0.842 0.000 1.022 12 P CB 0.003 31.094 31.700 -1.016 0.000 1.514 13 Y N 0.321 120.420 120.300 -0.334 0.000 2.153 13 Y HA -0.018 4.534 4.550 0.002 0.000 0.289 13 Y C 1.473 177.227 175.900 -0.242 0.000 1.127 13 Y CA 1.155 59.140 58.100 -0.192 0.000 1.131 13 Y CB -0.332 38.080 38.460 -0.080 0.000 0.995 13 Y HN -0.240 nan 8.280 nan 0.000 0.505 14 V N 1.280 121.161 119.914 -0.055 0.000 2.612 14 V HA 0.372 4.493 4.120 0.002 0.000 0.301 14 V C -0.626 175.423 176.094 -0.076 0.000 1.059 14 V CA -0.896 61.343 62.300 -0.102 0.000 0.886 14 V CB 1.684 33.436 31.823 -0.118 0.000 1.007 14 V HN 0.079 nan 8.190 nan 0.000 0.426 15 M N 4.612 124.181 119.600 -0.051 0.000 2.550 15 M HA 0.645 5.126 4.480 0.002 0.000 0.292 15 M C -0.980 175.357 176.300 0.061 0.000 1.221 15 M CA -0.812 54.485 55.300 -0.004 0.000 0.873 15 M CB 2.467 35.053 32.600 -0.024 0.000 1.727 15 M HN 0.334 nan 8.290 nan 0.000 0.459 16 M N 2.072 121.672 119.600 -0.000 0.000 2.188 16 M HA 0.305 4.786 4.480 0.002 0.000 0.354 16 M C -0.112 176.172 176.300 -0.026 0.000 1.342 16 M CA 0.219 55.445 55.300 -0.124 0.000 1.117 16 M CB -0.107 32.199 32.600 -0.490 0.000 1.670 16 M HN 0.545 nan 8.290 nan 0.000 0.466 17 K N 1.442 121.857 120.400 0.025 0.000 2.230 17 K HA 0.079 4.400 4.320 0.002 0.000 0.253 17 K C 0.192 176.884 176.600 0.154 0.000 1.008 17 K CA -0.352 55.992 56.287 0.095 0.000 0.910 17 K CB 0.499 33.049 32.500 0.082 0.000 0.994 17 K HN 0.307 nan 8.250 nan 0.000 0.495 18 K N 1.956 122.429 120.400 0.123 0.000 2.436 18 K HA -0.071 4.250 4.320 0.002 0.000 0.275 18 K C -0.187 176.465 176.600 0.086 0.000 0.999 18 K CA 0.501 56.854 56.287 0.111 0.000 0.980 18 K CB 0.066 32.612 32.500 0.076 0.000 0.919 18 K HN 0.591 nan 8.250 nan 0.000 0.484 19 N N 2.215 120.943 118.700 0.046 0.000 2.741 19 N HA -0.237 4.504 4.740 0.002 0.000 0.250 19 N C 0.540 176.001 175.510 -0.081 0.000 1.115 19 N CA 1.236 54.261 53.050 -0.042 0.000 0.724 19 N CB -1.518 36.956 38.487 -0.021 0.000 1.090 19 N HN 0.922 nan 8.380 nan 0.000 0.558 20 H N -0.173 118.879 119.070 -0.031 0.000 2.489 20 H HA -0.073 4.485 4.556 0.002 0.000 0.295 20 H C 1.115 176.403 175.328 -0.067 0.000 1.082 20 H CA 1.601 57.609 56.048 -0.066 0.000 1.295 20 H CB -0.018 29.690 29.762 -0.090 0.000 1.380 20 H HN 0.269 nan 8.280 nan 0.000 0.548 21 E N 1.173 121.001 120.200 -0.619 0.000 2.209 21 E HA -0.168 4.183 4.350 0.002 0.000 0.196 21 E C 2.264 178.770 176.600 -0.157 0.000 0.993 21 E CA 1.851 58.033 56.400 -0.365 0.000 0.819 21 E CB -0.268 29.228 29.700 -0.340 0.000 0.745 21 E HN 0.844 nan 8.360 nan 0.000 0.477 22 M N -1.287 118.238 119.600 -0.123 0.000 2.371 22 M HA 0.261 4.742 4.480 0.002 0.000 0.246 22 M C -0.075 176.193 176.300 -0.052 0.000 1.103 22 M CA 0.233 55.490 55.300 -0.072 0.000 1.010 22 M CB 0.491 33.056 32.600 -0.059 0.000 1.457 22 M HN -0.183 nan 8.290 nan 0.000 0.486 23 L N 1.658 122.849 121.223 -0.053 0.000 2.400 23 L HA 0.631 4.972 4.340 0.002 0.000 0.264 23 L C -0.195 176.643 176.870 -0.054 0.000 1.061 23 L CA -0.880 53.933 54.840 -0.046 0.000 0.799 23 L CB 1.347 43.380 42.059 -0.043 0.000 1.240 23 L HN 0.245 nan 8.230 nan 0.000 0.461 24 E N -0.331 119.836 120.200 -0.055 0.000 2.393 24 E HA 0.717 5.068 4.350 0.002 0.000 0.273 24 E C -0.047 176.520 176.600 -0.054 0.000 0.918 24 E CA -0.134 56.235 56.400 -0.051 0.000 0.773 24 E CB 1.583 31.265 29.700 -0.031 0.000 1.275 24 E HN 0.767 nan 8.360 nan 0.000 0.451 25 G N 2.137 110.915 108.800 -0.036 0.000 2.566 25 G HA2 -0.384 3.577 3.960 0.002 0.000 0.280 25 G HA3 -0.384 3.577 3.960 0.002 0.000 0.280 25 G C 0.500 175.405 174.900 0.009 0.000 1.225 25 G CA 0.328 45.425 45.100 -0.006 0.000 0.966 25 G HN 0.619 nan 8.290 nan 0.000 0.560 26 N N 1.331 120.054 118.700 0.038 0.000 2.364 26 N HA -0.038 4.703 4.740 0.002 0.000 0.183 26 N C 1.890 177.447 175.510 0.078 0.000 1.022 26 N CA 1.429 54.556 53.050 0.129 0.000 0.883 26 N CB -0.210 38.296 38.487 0.031 0.000 0.965 26 N HN 0.589 nan 8.380 nan 0.000 0.438 27 E N 0.716 120.909 120.200 -0.012 0.000 2.409 27 E HA -0.071 4.280 4.350 0.002 0.000 0.198 27 E C 1.584 178.132 176.600 -0.087 0.000 1.024 27 E CA 0.286 56.673 56.400 -0.021 0.000 0.861 27 E CB -0.046 29.640 29.700 -0.022 0.000 0.788 27 E HN 0.447 nan 8.360 nan 0.000 0.521 28 R N -0.329 120.013 120.500 -0.264 0.000 2.189 28 R HA -0.043 4.298 4.340 0.002 0.000 0.218 28 R C 0.269 176.290 176.300 -0.464 0.000 1.074 28 R CA 0.672 56.511 56.100 -0.435 0.000 0.991 28 R CB 0.061 29.899 30.300 -0.770 0.000 0.883 28 R HN 0.112 nan 8.270 nan 0.000 0.457 29 Y N 0.475 120.790 120.300 0.025 0.000 2.496 29 Y HA 0.323 4.874 4.550 0.002 0.000 0.331 29 Y C 0.186 176.093 175.900 0.011 0.000 1.140 29 Y CA -1.457 56.643 58.100 -0.001 0.000 1.166 29 Y CB 1.118 39.572 38.460 -0.010 0.000 1.249 29 Y HN -0.005 nan 8.280 nan 0.000 0.479 30 E N 0.098 120.381 120.200 0.139 0.000 2.412 30 E HA 0.782 5.133 4.350 0.002 0.000 0.279 30 E C -0.762 175.658 176.600 -0.300 0.000 0.984 30 E CA -1.049 55.374 56.400 0.038 0.000 0.788 30 E CB 2.467 32.273 29.700 0.177 0.000 1.277 30 E HN 0.932 nan 8.360 nan 0.000 0.455 31 G N 0.404 108.721 108.800 -0.804 0.000 2.369 31 G HA2 -0.114 3.847 3.960 0.002 0.000 0.295 31 G HA3 -0.114 3.847 3.960 0.002 0.000 0.295 31 G C -0.653 173.419 174.900 -1.380 0.000 1.298 31 G CA -0.292 43.837 45.100 -1.618 0.000 0.940 31 G HN 0.607 nan 8.290 nan 0.000 0.536 32 Y N -0.046 119.433 120.300 -1.369 0.000 2.128 32 Y HA -0.086 4.464 4.550 0.001 0.000 0.284 32 Y C 2.962 178.790 175.900 -0.119 0.000 1.154 32 Y CA 3.054 60.869 58.100 -0.476 0.000 1.149 32 Y CB -0.423 38.018 38.460 -0.031 0.000 0.976 32 Y HN 0.538 nan 8.280 nan 0.000 0.505 33 C N -1.037 118.385 119.300 0.204 0.000 2.446 33 C HA -0.055 4.406 4.460 0.002 0.000 0.279 33 C C 2.757 177.722 174.990 -0.043 0.000 1.366 33 C CA 0.787 59.867 59.018 0.103 0.000 1.763 33 C CB -1.103 26.715 27.740 0.131 0.000 1.929 33 C HN 0.490 nan 8.230 nan 0.000 0.509 34 V N 1.179 121.054 119.914 -0.065 0.000 2.358 34 V HA -0.175 3.946 4.120 0.002 0.000 0.246 34 V C 2.097 178.204 176.094 0.023 0.000 1.047 34 V CA 2.128 64.427 62.300 -0.001 0.000 1.035 34 V CB -0.614 31.221 31.823 0.020 0.000 0.658 34 V HN 0.447 nan 8.190 nan 0.000 0.452 35 D N -0.095 120.310 120.400 0.009 0.000 2.117 35 D HA -0.118 4.523 4.640 0.002 0.000 0.198 35 D C 1.955 178.219 176.300 -0.060 0.000 0.982 35 D CA 0.969 54.996 54.000 0.046 0.000 0.828 35 D CB -0.278 40.616 40.800 0.157 0.000 0.967 35 D HN 0.323 nan 8.370 nan 0.000 0.464 36 L N 1.125 122.247 121.223 -0.169 0.000 2.017 36 L HA -0.092 4.249 4.340 0.002 0.000 0.208 36 L C 2.119 178.873 176.870 -0.193 0.000 1.073 36 L CA 1.836 56.534 54.840 -0.236 0.000 0.745 36 L CB -0.887 40.959 42.059 -0.355 0.000 0.894 36 L HN -0.022 nan 8.230 nan 0.000 0.432 37 A N -0.439 122.271 122.820 -0.184 0.000 1.908 37 A HA -0.166 4.155 4.320 0.002 0.000 0.218 37 A C 2.464 179.824 177.584 -0.373 0.000 1.181 37 A CA 2.070 53.934 52.037 -0.289 0.000 0.627 37 A CB -1.238 17.605 19.000 -0.262 0.000 0.818 37 A HN 0.608 nan 8.150 nan 0.000 0.445 38 A N -0.606 122.138 122.820 -0.127 0.000 1.902 38 A HA -0.146 4.175 4.320 0.002 0.000 0.217 38 A C 1.975 179.519 177.584 -0.066 0.000 1.181 38 A CA 1.733 53.774 52.037 0.008 0.000 0.623 38 A CB -0.398 18.668 19.000 0.110 0.000 0.818 38 A HN 0.463 nan 8.150 nan 0.000 0.443 39 E N -0.045 120.118 120.200 -0.062 0.000 2.072 39 E HA -0.121 4.230 4.350 0.002 0.000 0.191 39 E C 2.084 178.686 176.600 0.002 0.000 0.985 39 E CA 0.797 57.197 56.400 -0.000 0.000 0.801 39 E CB -0.388 29.313 29.700 0.003 0.000 0.750 39 E HN 0.541 nan 8.360 nan 0.000 0.452 40 I N 1.263 121.764 120.570 -0.116 0.000 2.179 40 I HA -0.224 3.947 4.170 0.002 0.000 0.242 40 I C 2.429 178.358 176.117 -0.313 0.000 1.088 40 I CA 1.199 62.421 61.300 -0.130 0.000 1.357 40 I CB -1.500 36.435 38.000 -0.108 0.000 1.051 40 I HN -0.045 nan 8.210 nan 0.000 0.409 41 A N 0.650 123.116 122.820 -0.590 0.000 1.940 41 A HA -0.265 4.056 4.320 0.002 0.000 0.219 41 A C 2.466 179.655 177.584 -0.658 0.000 1.176 41 A CA 2.036 53.358 52.037 -1.192 0.000 0.631 41 A CB -0.619 17.890 19.000 -0.819 0.000 0.814 41 A HN 0.439 nan 8.150 nan 0.000 0.446 42 K N -1.277 118.938 120.400 -0.308 0.000 2.057 42 K HA -0.202 4.119 4.320 0.002 0.000 0.207 42 K C 1.942 178.395 176.600 -0.245 0.000 1.049 42 K CA 1.533 57.687 56.287 -0.221 0.000 0.931 42 K CB -0.330 32.069 32.500 -0.169 0.000 0.714 42 K HN 0.674 nan 8.250 nan 0.000 0.440 43 H N -0.709 118.258 119.070 -0.173 0.000 2.428 43 H HA -0.039 4.518 4.556 0.002 0.000 0.296 43 H C 1.959 177.231 175.328 -0.094 0.000 1.062 43 H CA 1.412 57.396 56.048 -0.107 0.000 1.350 43 H CB 0.142 29.857 29.762 -0.078 0.000 1.403 43 H HN 0.335 nan 8.280 nan 0.000 0.533 44 C N -0.015 119.259 119.300 -0.045 0.000 2.696 44 C HA 0.253 4.714 4.460 0.002 0.000 0.264 44 C C 1.500 176.507 174.990 0.028 0.000 1.288 44 C CA 0.492 59.531 59.018 0.034 0.000 1.717 44 C CB -0.616 27.245 27.740 0.202 0.000 1.893 44 C HN 0.769 nan 8.230 nan 0.000 0.577 45 G N 1.920 110.647 108.800 -0.121 0.000 2.324 45 G HA2 -0.211 3.750 3.960 0.002 0.000 0.292 45 G HA3 -0.211 3.750 3.960 0.002 0.000 0.292 45 G C -0.423 174.521 174.900 0.074 0.000 1.079 45 G CA 0.499 45.572 45.100 -0.045 0.000 1.026 45 G HN 0.817 nan 8.290 nan 0.000 0.506 46 F N -1.810 118.177 119.950 0.062 0.000 2.613 46 F HA 0.882 5.410 4.527 0.002 0.000 0.310 46 F C -0.377 175.516 175.800 0.156 0.000 1.085 46 F CA -2.510 55.539 58.000 0.082 0.000 0.945 46 F CB 1.068 40.108 39.000 0.066 0.000 1.298 46 F HN -0.049 nan 8.300 nan 0.000 0.455 47 K N 1.803 122.464 120.400 0.435 0.000 2.098 47 K HA 0.478 4.799 4.320 0.002 0.000 0.257 47 K C -1.158 175.741 176.600 0.498 0.000 0.999 47 K CA -0.408 56.070 56.287 0.319 0.000 0.924 47 K CB 1.475 34.051 32.500 0.127 0.000 1.028 47 K HN 0.934 nan 8.250 nan 0.000 0.466 48 Y N -2.319 118.105 120.300 0.208 0.000 2.638 48 Y HA 0.542 5.093 4.550 0.002 0.000 0.335 48 Y C -1.078 174.885 175.900 0.105 0.000 1.155 48 Y CA -1.405 56.802 58.100 0.177 0.000 1.046 48 Y CB 1.398 40.028 38.460 0.283 0.000 1.303 48 Y HN 0.450 nan 8.280 nan 0.000 0.460 49 K N 2.807 123.299 120.400 0.155 0.000 2.502 49 K HA 0.570 4.891 4.320 0.002 0.000 0.254 49 K C -1.754 174.941 176.600 0.159 0.000 0.947 49 K CA -0.538 55.793 56.287 0.074 0.000 0.834 49 K CB 1.035 33.563 32.500 0.047 0.000 1.112 49 K HN 0.866 nan 8.250 nan 0.000 0.427 50 L N 4.025 125.354 121.223 0.177 0.000 2.367 50 L HA 0.272 4.613 4.340 0.002 0.000 0.275 50 L C 0.189 177.084 176.870 0.041 0.000 1.129 50 L CA -0.114 54.796 54.840 0.116 0.000 0.839 50 L CB 0.934 43.052 42.059 0.097 0.000 1.133 50 L HN 0.778 nan 8.230 nan 0.000 0.453 51 T N 0.862 115.394 114.554 -0.036 0.000 2.881 51 T HA 0.538 4.889 4.350 0.002 0.000 0.290 51 T C -0.423 174.211 174.700 -0.110 0.000 1.000 51 T CA -0.853 61.225 62.100 -0.036 0.000 0.978 51 T CB 1.679 70.546 68.868 -0.002 0.000 0.997 51 T HN 0.149 nan 8.240 nan 0.000 0.443 52 I N 3.470 123.976 120.570 -0.106 0.000 2.371 52 I HA 0.201 4.372 4.170 0.002 0.000 0.290 52 I C 1.087 177.158 176.117 -0.076 0.000 1.028 52 I CA -0.956 60.268 61.300 -0.127 0.000 1.345 52 I CB 1.165 39.106 38.000 -0.099 0.000 1.407 52 I HN 0.677 nan 8.210 nan 0.000 0.501 53 V N 7.923 127.780 119.914 -0.095 0.000 2.584 53 V HA 0.014 4.135 4.120 0.002 0.000 0.303 53 V C 1.644 177.710 176.094 -0.047 0.000 1.035 53 V CA 0.934 63.191 62.300 -0.071 0.000 1.172 53 V CB 0.921 32.684 31.823 -0.100 0.000 0.896 53 V HN 1.040 nan 8.190 nan 0.000 0.486 54 G N 5.182 113.969 108.800 -0.022 0.000 2.476 54 G HA2 -0.282 3.679 3.960 0.002 0.000 0.218 54 G HA3 -0.282 3.679 3.960 0.002 0.000 0.218 54 G C 0.879 175.775 174.900 -0.007 0.000 1.164 54 G CA 1.015 46.110 45.100 -0.008 0.000 0.768 54 G HN 1.028 nan 8.290 nan 0.000 0.560 55 D N -0.493 119.904 120.400 -0.006 0.000 2.340 55 D HA 0.231 4.872 4.640 0.002 0.000 0.220 55 D C 1.665 177.959 176.300 -0.011 0.000 1.039 55 D CA 0.492 54.492 54.000 0.001 0.000 0.866 55 D CB -0.730 40.080 40.800 0.016 0.000 0.913 55 D HN 0.555 nan 8.370 nan 0.000 0.523 56 G N 0.295 109.071 108.800 -0.040 0.000 2.225 56 G HA2 -0.339 3.622 3.960 0.002 0.000 0.267 56 G HA3 -0.339 3.622 3.960 0.002 0.000 0.267 56 G C 0.002 174.845 174.900 -0.095 0.000 1.024 56 G CA 0.538 45.595 45.100 -0.071 0.000 0.784 56 G HN 0.497 nan 8.290 nan 0.000 0.507 57 K N -1.880 118.464 120.400 -0.094 0.000 2.281 57 K HA 0.611 4.932 4.320 0.002 0.000 0.242 57 K C 0.618 177.119 176.600 -0.164 0.000 0.971 57 K CA -1.107 55.143 56.287 -0.063 0.000 0.834 57 K CB 1.182 33.711 32.500 0.049 0.000 1.181 57 K HN -0.006 nan 8.250 nan 0.000 0.435 58 Y N 0.428 120.759 120.300 0.051 0.000 2.176 58 Y HA 0.105 4.655 4.550 0.001 0.000 0.291 58 Y C 1.097 177.048 175.900 0.084 0.000 1.122 58 Y CA 1.112 59.238 58.100 0.043 0.000 1.128 58 Y CB 0.510 38.990 38.460 0.034 0.000 1.005 58 Y HN 0.774 nan 8.280 nan 0.000 0.509 59 G N -0.741 108.226 108.800 0.279 0.000 2.177 59 G HA2 0.486 4.447 3.960 0.002 0.000 0.202 59 G HA3 0.486 4.447 3.960 0.002 0.000 0.202 59 G C -1.737 173.391 174.900 0.379 0.000 1.581 59 G CA -0.478 44.803 45.100 0.302 0.000 0.983 59 G HN 0.451 nan 8.290 nan 0.000 0.689 60 A N 2.342 125.369 122.820 0.345 0.000 2.587 60 A HA 0.923 5.244 4.320 0.002 0.000 0.293 60 A C -0.251 177.225 177.584 -0.180 0.000 1.087 60 A CA -0.813 51.318 52.037 0.157 0.000 0.692 60 A CB 1.730 20.762 19.000 0.053 0.000 1.291 60 A HN 1.023 nan 8.150 nan 0.000 0.407 61 R N 1.363 121.396 120.500 -0.779 0.000 2.221 61 R HA 0.183 4.524 4.340 0.002 0.000 0.327 61 R C -0.886 175.137 176.300 -0.462 0.000 1.033 61 R CA -0.451 55.011 56.100 -1.063 0.000 0.887 61 R CB 0.519 29.881 30.300 -1.563 0.000 1.057 61 R HN 0.800 nan 8.270 nan 0.000 0.455 62 D N 3.817 124.040 120.400 -0.296 0.000 2.426 62 D HA -0.046 4.595 4.640 0.002 0.000 0.261 62 D C 1.013 177.220 176.300 -0.155 0.000 1.245 62 D CA 0.328 54.231 54.000 -0.162 0.000 0.917 62 D CB 1.129 41.871 40.800 -0.096 0.000 1.123 62 D HN 0.710 nan 8.370 nan 0.000 0.508 63 A N 4.856 127.602 122.820 -0.123 0.000 1.909 63 A HA -0.292 4.029 4.320 0.002 0.000 0.221 63 A C 1.807 179.347 177.584 -0.072 0.000 1.223 63 A CA 2.382 54.363 52.037 -0.094 0.000 0.658 63 A CB -0.270 18.697 19.000 -0.055 0.000 0.831 63 A HN 0.788 nan 8.150 nan 0.000 0.462 64 D N -1.503 118.863 120.400 -0.056 0.000 2.202 64 D HA -0.115 4.526 4.640 0.002 0.000 0.214 64 D C 1.916 178.191 176.300 -0.042 0.000 0.967 64 D CA 2.230 56.206 54.000 -0.040 0.000 0.871 64 D CB -1.272 39.512 40.800 -0.028 0.000 1.020 64 D HN 0.473 nan 8.370 nan 0.000 0.474 65 T N -2.189 112.337 114.554 -0.046 0.000 3.035 65 T HA -0.012 4.339 4.350 0.002 0.000 0.268 65 T C 1.038 175.712 174.700 -0.044 0.000 1.109 65 T CA 0.589 62.666 62.100 -0.040 0.000 1.119 65 T CB -0.363 68.482 68.868 -0.038 0.000 0.900 65 T HN 0.175 nan 8.240 nan 0.000 0.503 66 K N 0.490 120.844 120.400 -0.078 0.000 3.192 66 K HA -0.110 4.211 4.320 0.002 0.000 0.278 66 K C -0.589 175.963 176.600 -0.081 0.000 1.164 66 K CA 0.477 56.704 56.287 -0.100 0.000 0.816 66 K CB -2.088 30.387 32.500 -0.041 0.000 1.256 66 K HN 0.583 nan 8.250 nan 0.000 0.497 67 I N 0.402 120.924 120.570 -0.080 0.000 2.406 67 I HA 0.247 4.418 4.170 0.002 0.000 0.290 67 I C 0.407 176.548 176.117 0.041 0.000 0.999 67 I CA -0.864 60.464 61.300 0.047 0.000 1.124 67 I CB 0.842 38.856 38.000 0.023 0.000 1.289 67 I HN -0.010 nan 8.210 nan 0.000 0.441 68 W N 6.126 127.578 121.300 0.253 0.000 2.216 68 W HA 0.147 4.806 4.660 -0.002 0.000 0.326 68 W C 0.511 177.148 176.519 0.195 0.000 1.319 68 W CA 0.034 57.486 57.345 0.178 0.000 1.213 68 W CB 0.425 29.941 29.460 0.094 0.000 1.171 68 W HN 0.530 nan 8.180 nan 0.000 0.557 69 N N 1.656 120.567 118.700 0.352 0.000 2.906 69 N HA 0.797 5.538 4.740 0.002 0.000 0.327 69 N C 0.521 176.157 175.510 0.210 0.000 1.344 69 N CA -0.067 53.118 53.050 0.226 0.000 0.823 69 N CB 0.087 38.651 38.487 0.129 0.000 1.351 69 N HN 0.675 nan 8.380 nan 0.000 0.604 70 G N -0.666 108.207 108.800 0.122 0.000 2.601 70 G HA2 -0.312 3.649 3.960 0.002 0.000 0.261 70 G HA3 -0.312 3.649 3.960 0.002 0.000 0.261 70 G C 0.587 175.514 174.900 0.044 0.000 1.289 70 G CA 0.503 45.643 45.100 0.066 0.000 0.920 70 G HN 0.669 nan 8.290 nan 0.000 0.571 71 M N -0.487 119.109 119.600 -0.005 0.000 2.229 71 M HA -0.063 4.418 4.480 0.002 0.000 0.264 71 M C 2.741 179.019 176.300 -0.037 0.000 1.063 71 M CA 1.735 57.015 55.300 -0.034 0.000 1.114 71 M CB -0.438 32.124 32.600 -0.063 0.000 1.387 71 M HN 0.355 nan 8.290 nan 0.000 0.420 72 V N 0.295 120.204 119.914 -0.007 0.000 2.343 72 V HA -0.188 3.933 4.120 0.002 0.000 0.247 72 V C 2.591 178.610 176.094 -0.125 0.000 1.051 72 V CA 2.203 64.431 62.300 -0.120 0.000 1.036 72 V CB -1.581 30.176 31.823 -0.110 0.000 0.654 72 V HN 0.613 nan 8.190 nan 0.000 0.451 73 G N -0.648 108.199 108.800 0.079 0.000 2.418 73 G HA2 -0.238 3.723 3.960 0.002 0.000 0.217 73 G HA3 -0.238 3.723 3.960 0.002 0.000 0.217 73 G C 1.457 176.439 174.900 0.136 0.000 1.158 73 G CA 0.820 46.039 45.100 0.199 0.000 0.771 73 G HN 0.559 nan 8.290 nan 0.000 0.545 74 E N -0.093 120.151 120.200 0.073 0.000 2.160 74 E HA -0.068 4.283 4.350 0.002 0.000 0.195 74 E C 2.544 179.128 176.600 -0.028 0.000 0.991 74 E CA 0.543 56.968 56.400 0.042 0.000 0.810 74 E CB -0.132 29.570 29.700 0.004 0.000 0.742 74 E HN 0.427 nan 8.360 nan 0.000 0.466 75 L N 0.075 121.232 121.223 -0.110 0.000 2.068 75 L HA -0.122 4.219 4.340 0.002 0.000 0.204 75 L C 2.488 179.222 176.870 -0.226 0.000 1.076 75 L CA 0.491 55.228 54.840 -0.171 0.000 0.753 75 L CB -0.374 41.546 42.059 -0.232 0.000 0.910 75 L HN 0.012 nan 8.230 nan 0.000 0.439 76 V N -0.736 118.966 119.914 -0.353 0.000 2.332 76 V HA -0.318 3.803 4.120 0.002 0.000 0.248 76 V C 1.694 177.474 176.094 -0.523 0.000 1.055 76 V CA 1.907 63.882 62.300 -0.542 0.000 1.038 76 V CB -0.653 30.660 31.823 -0.850 0.000 0.651 76 V HN 0.407 nan 8.190 nan 0.000 0.450 77 Y N -0.157 120.123 120.300 -0.032 0.000 2.493 77 Y HA 0.459 5.010 4.550 0.002 0.000 0.275 77 Y C 1.725 177.612 175.900 -0.023 0.000 1.183 77 Y CA 0.378 58.471 58.100 -0.011 0.000 1.258 77 Y CB 0.112 38.580 38.460 0.014 0.000 1.108 77 Y HN 0.314 nan 8.280 nan 0.000 0.521 78 G N 0.360 109.178 108.800 0.030 0.000 2.143 78 G HA2 -0.282 3.679 3.960 0.002 0.000 0.248 78 G HA3 -0.282 3.679 3.960 0.002 0.000 0.248 78 G C 1.195 176.104 174.900 0.016 0.000 0.991 78 G CA 0.284 45.389 45.100 0.009 0.000 0.689 78 G HN 0.284 nan 8.290 nan 0.000 0.522 79 K N -0.390 120.027 120.400 0.028 0.000 2.314 79 K HA 0.490 4.811 4.320 0.002 0.000 0.198 79 K C 1.198 177.794 176.600 -0.007 0.000 1.045 79 K CA 1.220 57.519 56.287 0.020 0.000 0.988 79 K CB 0.455 32.979 32.500 0.040 0.000 0.783 79 K HN 1.031 nan 8.250 nan 0.000 0.484 80 A N 0.713 123.516 122.820 -0.029 0.000 2.515 80 A HA 0.415 4.736 4.320 0.002 0.000 0.296 80 A C -0.451 177.087 177.584 -0.077 0.000 1.094 80 A CA -0.654 51.354 52.037 -0.049 0.000 0.718 80 A CB 1.254 20.222 19.000 -0.052 0.000 1.307 80 A HN -0.063 nan 8.150 nan 0.000 0.408 81 D N -0.057 120.287 120.400 -0.092 0.000 2.366 81 D HA 0.217 4.858 4.640 0.002 0.000 0.205 81 D C 0.056 176.267 176.300 -0.149 0.000 1.022 81 D CA 1.100 55.024 54.000 -0.127 0.000 0.868 81 D CB 0.805 41.513 40.800 -0.154 0.000 0.953 81 D HN 0.473 nan 8.370 nan 0.000 0.514 82 I N -0.359 120.132 120.570 -0.131 0.000 2.882 82 I HA 0.414 4.585 4.170 0.002 0.000 0.298 82 I C -2.093 173.966 176.117 -0.098 0.000 1.462 82 I CA -0.794 60.430 61.300 -0.127 0.000 1.000 82 I CB 2.126 40.044 38.000 -0.136 0.000 1.340 82 I HN -0.209 nan 8.210 nan 0.000 0.462 83 A N 7.702 130.467 122.820 -0.092 0.000 2.319 83 A HA 0.780 5.101 4.320 0.002 0.000 0.310 83 A C -1.128 176.442 177.584 -0.024 0.000 1.152 83 A CA -0.399 51.598 52.037 -0.066 0.000 0.783 83 A CB 0.688 19.641 19.000 -0.078 0.000 1.184 83 A HN 0.542 nan 8.150 nan 0.000 0.474 84 I N 2.652 123.203 120.570 -0.032 0.000 2.405 84 I HA 0.616 4.787 4.170 0.002 0.000 0.280 84 I C 0.270 176.376 176.117 -0.018 0.000 1.027 84 I CA 0.098 61.381 61.300 -0.027 0.000 1.161 84 I CB 1.189 39.140 38.000 -0.082 0.000 1.300 84 I HN 0.820 nan 8.210 nan 0.000 0.463 85 A N 7.715 130.563 122.820 0.047 0.000 2.483 85 A HA 0.650 4.971 4.320 0.002 0.000 0.294 85 A C -2.806 174.747 177.584 -0.052 0.000 1.077 85 A CA -0.848 51.181 52.037 -0.014 0.000 0.633 85 A CB 1.127 20.088 19.000 -0.065 0.000 1.318 85 A HN 0.350 nan 8.150 nan 0.000 0.455 86 P HA 0.288 nan 4.420 nan 0.000 0.235 86 P C -0.846 175.904 177.300 -0.918 0.000 1.765 86 P CA 0.245 62.599 63.100 -1.242 0.000 1.034 86 P CB -0.417 30.252 31.700 -1.719 0.000 1.984 87 L N 2.248 123.265 121.223 -0.342 0.000 2.257 87 L HA 0.337 4.678 4.340 0.002 0.000 0.290 87 L C 0.084 176.981 176.870 0.045 0.000 1.044 87 L CA 0.035 54.873 54.840 -0.002 0.000 0.810 87 L CB 0.936 43.124 42.059 0.216 0.000 1.193 87 L HN -0.042 nan 8.230 nan 0.000 0.425 88 T N 6.259 120.823 114.554 0.016 0.000 2.870 88 T HA 0.321 4.672 4.350 0.002 0.000 0.300 88 T C 0.527 175.049 174.700 -0.296 0.000 0.989 88 T CA 0.052 62.139 62.100 -0.021 0.000 1.139 88 T CB 0.084 68.929 68.868 -0.040 0.000 0.920 88 T HN 0.405 nan 8.240 nan 0.000 0.537 89 I N 4.417 124.658 120.570 -0.548 0.000 2.436 89 I HA 0.230 4.401 4.170 0.002 0.000 0.289 89 I C 1.084 176.890 176.117 -0.518 0.000 1.083 89 I CA -0.052 60.630 61.300 -1.030 0.000 1.372 89 I CB 0.178 37.705 38.000 -0.788 0.000 1.408 89 I HN 0.733 nan 8.210 nan 0.000 0.516 90 T N 2.729 117.045 114.554 -0.396 0.000 2.883 90 T HA 0.323 4.674 4.350 0.002 0.000 0.296 90 T C 0.448 175.120 174.700 -0.048 0.000 1.117 90 T CA -0.882 61.133 62.100 -0.143 0.000 1.006 90 T CB 1.796 70.639 68.868 -0.041 0.000 1.191 90 T HN 0.342 nan 8.240 nan 0.000 0.508 91 L N 2.417 123.632 121.223 -0.014 0.000 1.970 91 L HA -0.029 4.312 4.340 0.002 0.000 0.212 91 L C 2.761 179.674 176.870 0.071 0.000 1.071 91 L CA 2.703 57.555 54.840 0.020 0.000 0.751 91 L CB -1.085 40.981 42.059 0.011 0.000 0.889 91 L HN 0.800 nan 8.230 nan 0.000 0.432 92 V N -2.143 117.836 119.914 0.107 0.000 2.392 92 V HA -0.268 3.853 4.120 0.002 0.000 0.249 92 V C 2.586 178.810 176.094 0.218 0.000 1.059 92 V CA 2.057 64.479 62.300 0.203 0.000 1.051 92 V CB -1.127 30.858 31.823 0.269 0.000 0.658 92 V HN 0.492 nan 8.190 nan 0.000 0.455 93 R N 0.315 120.914 120.500 0.165 0.000 2.073 93 R HA -0.089 4.252 4.340 0.002 0.000 0.229 93 R C 2.441 178.799 176.300 0.097 0.000 1.120 93 R CA 1.551 57.688 56.100 0.062 0.000 0.967 93 R CB -0.396 30.066 30.300 0.270 0.000 0.862 93 R HN 0.592 nan 8.270 nan 0.000 0.436 94 E N 1.306 121.634 120.200 0.214 0.000 2.267 94 E HA -0.187 4.164 4.350 0.002 0.000 0.197 94 E C 1.189 177.819 176.600 0.051 0.000 0.998 94 E CA 1.269 57.783 56.400 0.190 0.000 0.830 94 E CB 0.092 29.877 29.700 0.142 0.000 0.751 94 E HN 0.335 nan 8.360 nan 0.000 0.491 95 E N -0.859 119.361 120.200 0.033 0.000 2.347 95 E HA -0.087 4.264 4.350 0.002 0.000 0.196 95 E C 1.635 178.210 176.600 -0.042 0.000 1.008 95 E CA 1.125 57.535 56.400 0.017 0.000 0.852 95 E CB 0.389 30.129 29.700 0.065 0.000 0.783 95 E HN 0.383 nan 8.360 nan 0.000 0.505 96 V N -1.878 117.948 119.914 -0.146 0.000 3.562 96 V HA 0.287 4.408 4.120 0.002 0.000 0.270 96 V C 0.617 176.514 176.094 -0.328 0.000 1.418 96 V CA -0.368 61.773 62.300 -0.266 0.000 1.033 96 V CB -0.177 31.353 31.823 -0.488 0.000 0.820 96 V HN 0.117 nan 8.190 nan 0.000 0.441 97 I N -2.824 117.555 120.570 -0.318 0.000 3.191 97 I HA 0.758 4.929 4.170 0.002 0.000 0.313 97 I C -1.603 174.327 176.117 -0.311 0.000 1.193 97 I CA -0.815 60.266 61.300 -0.366 0.000 0.968 97 I CB 2.198 39.883 38.000 -0.525 0.000 1.262 97 I HN -0.191 nan 8.210 nan 0.000 0.456 98 D N 1.575 121.774 120.400 -0.334 0.000 2.217 98 D HA 0.612 5.253 4.640 0.002 0.000 0.248 98 D C -1.345 174.745 176.300 -0.351 0.000 1.008 98 D CA 0.207 54.081 54.000 -0.211 0.000 0.914 98 D CB 2.063 42.791 40.800 -0.121 0.000 1.182 98 D HN 0.343 nan 8.370 nan 0.000 0.451 99 F N 0.112 120.042 119.950 -0.034 0.000 2.563 99 F HA 0.256 4.783 4.527 -0.000 0.000 0.316 99 F C 0.944 176.749 175.800 0.009 0.000 1.076 99 F CA -0.851 57.144 58.000 -0.008 0.000 0.921 99 F CB 1.667 40.659 39.000 -0.013 0.000 1.209 99 F HN 0.152 nan 8.300 nan 0.000 0.462 100 S N 1.774 117.622 115.700 0.246 0.000 2.634 100 S HA 0.417 4.888 4.470 0.002 0.000 0.261 100 S C -0.129 174.564 174.600 0.156 0.000 1.271 100 S CA -1.046 57.253 58.200 0.165 0.000 0.985 100 S CB 0.683 63.985 63.200 0.170 0.000 0.968 100 S HN 0.389 nan 8.310 nan 0.000 0.568 101 K N 1.837 122.298 120.400 0.101 0.000 2.336 101 K HA 0.258 4.579 4.320 0.002 0.000 0.262 101 K C -2.289 174.354 176.600 0.072 0.000 0.992 101 K CA -1.744 54.578 56.287 0.058 0.000 0.927 101 K CB -0.436 32.087 32.500 0.039 0.000 0.956 101 K HN 0.545 nan 8.250 nan 0.000 0.495 102 P HA -0.038 nan 4.420 nan 0.000 0.266 102 P C 0.092 177.404 177.300 0.019 0.000 1.195 102 P CA 0.189 63.242 63.100 -0.078 0.000 0.768 102 P CB 0.137 31.727 31.700 -0.183 0.000 0.838 103 F N 0.610 120.606 119.950 0.077 0.000 2.721 103 F HA 0.526 5.054 4.527 0.002 0.000 0.301 103 F C 0.503 176.367 175.800 0.108 0.000 1.096 103 F CA -0.511 57.553 58.000 0.108 0.000 1.308 103 F CB 0.219 39.322 39.000 0.172 0.000 1.086 103 F HN 0.117 nan 8.300 nan 0.000 0.587 104 M N 0.612 120.054 119.600 -0.263 0.000 2.413 104 M HA 0.498 4.979 4.480 0.002 0.000 0.287 104 M C -1.662 174.378 176.300 -0.434 0.000 1.186 104 M CA -0.316 54.831 55.300 -0.255 0.000 0.927 104 M CB 2.181 34.641 32.600 -0.235 0.000 1.715 104 M HN -0.112 nan 8.290 nan 0.000 0.478 105 S N 5.362 120.863 115.700 -0.332 0.000 2.475 105 S HA 0.892 5.363 4.470 0.002 0.000 0.298 105 S C -0.932 173.448 174.600 -0.366 0.000 1.119 105 S CA -0.795 57.204 58.200 -0.335 0.000 1.085 105 S CB 1.432 64.504 63.200 -0.212 0.000 1.028 105 S HN 0.585 nan 8.310 nan 0.000 0.489 106 L N -0.234 120.751 121.223 -0.396 0.000 2.947 106 L HA 1.033 5.373 4.340 0.002 0.000 0.272 106 L C -0.436 176.259 176.870 -0.292 0.000 1.071 106 L CA -0.833 53.804 54.840 -0.338 0.000 0.987 106 L CB 0.890 42.695 42.059 -0.422 0.000 1.577 106 L HN 0.785 nan 8.230 nan 0.000 0.373 107 G N -0.281 108.373 108.800 -0.243 0.000 2.646 107 G HA2 0.585 4.546 3.960 0.002 0.000 0.291 107 G HA3 0.585 4.546 3.960 0.002 0.000 0.291 107 G C -1.297 173.458 174.900 -0.242 0.000 1.445 107 G CA -0.819 44.127 45.100 -0.257 0.000 0.814 107 G HN 0.624 nan 8.290 nan 0.000 0.495 108 I N 1.483 121.851 120.570 -0.336 0.000 2.752 108 I HA 0.323 4.494 4.170 0.002 0.000 0.287 108 I C 0.958 176.962 176.117 -0.189 0.000 1.188 108 I CA 0.495 61.615 61.300 -0.299 0.000 1.427 108 I CB 1.089 38.791 38.000 -0.496 0.000 1.365 108 I HN 0.624 nan 8.210 nan 0.000 0.585 109 S N 6.060 121.694 115.700 -0.110 0.000 2.685 109 S HA 0.709 5.180 4.470 0.002 0.000 0.282 109 S C -0.806 173.773 174.600 -0.034 0.000 1.159 109 S CA -0.986 57.180 58.200 -0.057 0.000 0.833 109 S CB 1.690 64.871 63.200 -0.031 0.000 1.151 109 S HN 0.394 nan 8.310 nan 0.000 0.485 110 I N 1.511 122.074 120.570 -0.013 0.000 2.377 110 I HA 0.428 4.599 4.170 0.002 0.000 0.293 110 I C -0.305 175.823 176.117 0.018 0.000 0.987 110 I CA -0.531 60.761 61.300 -0.012 0.000 1.185 110 I CB 1.742 39.728 38.000 -0.023 0.000 1.341 110 I HN 0.642 nan 8.210 nan 0.000 0.455 111 M N 8.452 128.079 119.600 0.045 0.000 2.227 111 M HA 0.624 5.105 4.480 0.002 0.000 0.335 111 M C -1.191 175.156 176.300 0.078 0.000 1.053 111 M CA -0.539 54.817 55.300 0.092 0.000 0.973 111 M CB 1.319 34.028 32.600 0.182 0.000 1.623 111 M HN 0.621 nan 8.290 nan 0.000 0.434 112 I N 1.017 121.624 120.570 0.062 0.000 2.892 112 I HA 0.580 4.751 4.170 0.002 0.000 0.306 112 I C -1.018 175.136 176.117 0.061 0.000 1.078 112 I CA -1.093 60.237 61.300 0.050 0.000 1.032 112 I CB 1.945 39.961 38.000 0.026 0.000 1.229 112 I HN 0.677 nan 8.210 nan 0.000 0.435 113 K N 3.345 123.782 120.400 0.062 0.000 2.298 113 K HA 0.261 4.582 4.320 0.002 0.000 0.280 113 K C -0.384 176.240 176.600 0.041 0.000 1.032 113 K CA -0.444 55.877 56.287 0.057 0.000 0.958 113 K CB 0.762 33.299 32.500 0.061 0.000 0.978 113 K HN 0.617 nan 8.250 nan 0.000 0.472 114 K N 1.659 122.080 120.400 0.035 0.000 2.550 114 K HA -0.091 4.230 4.320 0.002 0.000 0.280 114 K C 0.848 177.462 176.600 0.023 0.000 0.987 114 K CA 1.252 57.554 56.287 0.026 0.000 1.048 114 K CB 0.184 32.697 32.500 0.022 0.000 0.879 114 K HN 0.985 nan 8.250 nan 0.000 0.491 115 G N 2.021 110.832 108.800 0.018 0.000 2.232 115 G HA2 -0.249 3.712 3.960 0.002 0.000 0.226 115 G HA3 -0.249 3.712 3.960 0.002 0.000 0.226 115 G C 0.207 175.117 174.900 0.015 0.000 0.996 115 G CA -0.009 45.101 45.100 0.016 0.000 0.626 115 G HN 0.585 nan 8.290 nan 0.000 0.509 116 T N 4.178 118.743 114.554 0.019 0.000 2.867 116 T HA 0.430 4.781 4.350 0.002 0.000 0.297 116 T C -1.465 173.240 174.700 0.008 0.000 0.989 116 T CA 0.366 62.477 62.100 0.017 0.000 1.159 116 T CB 1.528 70.408 68.868 0.020 0.000 0.928 116 T HN 0.250 nan 8.240 nan 0.000 0.538 117 P HA 0.262 nan 4.420 nan 0.000 0.225 117 P C -0.856 176.438 177.300 -0.009 0.000 1.768 117 P CA -0.038 63.061 63.100 -0.001 0.000 0.943 117 P CB -0.234 31.466 31.700 -0.000 0.000 1.936 118 I N 1.086 121.649 120.570 -0.011 0.000 2.569 118 I HA 0.237 4.408 4.170 0.002 0.000 0.290 118 I C 0.862 176.967 176.117 -0.019 0.000 1.088 118 I CA -0.613 60.673 61.300 -0.024 0.000 1.047 118 I CB 2.491 40.469 38.000 -0.038 0.000 1.237 118 I HN 0.056 nan 8.210 nan 0.000 0.421 119 E N 2.792 122.980 120.200 -0.020 0.000 2.641 119 E HA 0.154 4.505 4.350 0.002 0.000 0.224 119 E C -0.147 176.447 176.600 -0.010 0.000 0.951 119 E CA 0.021 56.414 56.400 -0.012 0.000 1.102 119 E CB 1.163 30.858 29.700 -0.008 0.000 1.091 119 E HN 0.711 nan 8.360 nan 0.000 0.507 120 S N -1.378 114.311 115.700 -0.018 0.000 2.636 120 S HA 0.548 5.019 4.470 0.002 0.000 0.266 120 S C 0.632 175.223 174.600 -0.015 0.000 1.147 120 S CA -0.353 57.845 58.200 -0.003 0.000 0.815 120 S CB 1.045 64.248 63.200 0.005 0.000 1.119 120 S HN -0.036 nan 8.310 nan 0.000 0.470 121 A N 0.637 123.483 122.820 0.042 0.000 1.933 121 A HA -0.031 4.290 4.320 0.002 0.000 0.218 121 A C 1.941 179.528 177.584 0.006 0.000 1.175 121 A CA 2.005 54.085 52.037 0.072 0.000 0.628 121 A CB -1.241 17.968 19.000 0.348 0.000 0.814 121 A HN 0.978 nan 8.150 nan 0.000 0.444 122 E N -0.113 120.090 120.200 0.005 0.000 2.077 122 E HA -0.248 4.103 4.350 0.002 0.000 0.193 122 E C 1.273 177.848 176.600 -0.043 0.000 0.989 122 E CA 1.467 57.852 56.400 -0.026 0.000 0.800 122 E CB -0.136 29.546 29.700 -0.031 0.000 0.746 122 E HN 0.523 nan 8.360 nan 0.000 0.452 123 D N 0.387 120.757 120.400 -0.049 0.000 2.123 123 D HA -0.164 4.477 4.640 0.002 0.000 0.196 123 D C 2.035 178.282 176.300 -0.088 0.000 0.992 123 D CA 0.882 54.848 54.000 -0.055 0.000 0.833 123 D CB -0.197 40.574 40.800 -0.049 0.000 0.954 123 D HN 0.264 nan 8.370 nan 0.000 0.455 124 L N 0.819 121.945 121.223 -0.162 0.000 2.017 124 L HA -0.173 4.168 4.340 0.002 0.000 0.208 124 L C 2.511 179.264 176.870 -0.196 0.000 1.073 124 L CA 1.468 56.125 54.840 -0.305 0.000 0.745 124 L CB -0.577 41.049 42.059 -0.722 0.000 0.894 124 L HN 0.092 nan 8.230 nan 0.000 0.432 125 S N -0.529 115.095 115.700 -0.126 0.000 2.423 125 S HA -0.161 4.310 4.470 0.002 0.000 0.231 125 S C 1.634 176.236 174.600 0.003 0.000 1.014 125 S CA 0.741 58.944 58.200 0.006 0.000 0.965 125 S CB -0.296 62.928 63.200 0.041 0.000 0.785 125 S HN 0.377 nan 8.310 nan 0.000 0.495 126 K N 1.284 121.670 120.400 -0.022 0.000 2.504 126 K HA 0.174 4.495 4.320 0.002 0.000 0.199 126 K C 0.200 176.786 176.600 -0.024 0.000 1.028 126 K CA -0.075 56.201 56.287 -0.018 0.000 1.164 126 K CB 0.108 32.597 32.500 -0.020 0.000 0.877 126 K HN 0.707 nan 8.250 nan 0.000 0.508 127 Q N -2.159 117.620 119.800 -0.034 0.000 2.648 127 Q HA 0.255 4.596 4.340 0.002 0.000 0.300 127 Q C 0.056 176.006 176.000 -0.083 0.000 0.954 127 Q CA -0.899 54.879 55.803 -0.042 0.000 0.757 127 Q CB 0.976 29.695 28.738 -0.032 0.000 1.482 127 Q HN -0.029 nan 8.270 nan 0.000 0.437 128 T N -4.376 110.130 114.554 -0.080 0.000 3.130 128 T HA 0.198 4.549 4.350 0.002 0.000 0.288 128 T C 0.795 175.457 174.700 -0.064 0.000 0.936 128 T CA 0.381 62.403 62.100 -0.130 0.000 0.897 128 T CB 0.220 69.038 68.868 -0.084 0.000 1.178 128 T HN 0.457 nan 8.240 nan 0.000 0.543 129 E N 2.355 122.538 120.200 -0.028 0.000 2.047 129 E HA 0.112 4.463 4.350 0.002 0.000 0.191 129 E C 0.309 176.920 176.600 0.019 0.000 0.987 129 E CA 0.640 57.040 56.400 -0.000 0.000 0.799 129 E CB -0.347 29.356 29.700 0.004 0.000 0.752 129 E HN 0.729 nan 8.360 nan 0.000 0.449 130 I N 1.453 122.036 120.570 0.021 0.000 2.312 130 I HA 0.272 4.443 4.170 0.002 0.000 0.291 130 I C 0.149 176.316 176.117 0.083 0.000 1.031 130 I CA -0.627 60.710 61.300 0.061 0.000 1.293 130 I CB 1.301 39.334 38.000 0.054 0.000 1.403 130 I HN 0.030 nan 8.210 nan 0.000 0.484 131 A N 7.200 130.098 122.820 0.130 0.000 2.351 131 A HA 0.638 4.959 4.320 0.002 0.000 0.257 131 A C -0.893 176.756 177.584 0.109 0.000 1.087 131 A CA -0.042 52.093 52.037 0.163 0.000 0.798 131 A CB 0.312 19.483 19.000 0.284 0.000 1.033 131 A HN 0.701 nan 8.150 nan 0.000 0.488 132 Y N -1.337 119.004 120.300 0.069 0.000 2.513 132 Y HA 0.752 5.302 4.550 0.001 0.000 0.340 132 Y C 0.056 175.911 175.900 -0.074 0.000 1.055 132 Y CA -0.499 57.455 58.100 -0.242 0.000 1.020 132 Y CB 0.835 39.178 38.460 -0.196 0.000 1.301 132 Y HN 1.003 nan 8.280 nan 0.000 0.453 133 G N 0.096 108.913 108.800 0.027 0.000 2.870 133 G HA2 0.627 4.588 3.960 0.002 0.000 0.299 133 G HA3 0.627 4.588 3.960 0.002 0.000 0.299 133 G C -1.523 173.517 174.900 0.234 0.000 1.324 133 G CA -0.458 44.682 45.100 0.066 0.000 0.808 133 G HN 0.861 nan 8.290 nan 0.000 0.535 134 T N -1.655 113.127 114.554 0.380 0.000 2.671 134 T HA 0.535 4.885 4.350 0.002 0.000 0.300 134 T C -1.556 173.491 174.700 0.577 0.000 1.238 134 T CA -0.376 61.934 62.100 0.350 0.000 1.020 134 T CB 1.309 70.332 68.868 0.258 0.000 1.503 134 T HN 0.764 nan 8.240 nan 0.000 0.497 135 L N 2.380 123.844 121.223 0.403 0.000 2.397 135 L HA 0.463 4.804 4.340 0.002 0.000 0.271 135 L C -0.130 176.923 176.870 0.304 0.000 1.148 135 L CA 0.083 55.159 54.840 0.394 0.000 0.825 135 L CB 0.553 42.796 42.059 0.307 0.000 1.117 135 L HN 0.544 nan 8.230 nan 0.000 0.456 136 D N 2.041 122.596 120.400 0.257 0.000 2.313 136 D HA 0.222 4.863 4.640 0.002 0.000 0.247 136 D C 0.355 176.737 176.300 0.136 0.000 1.094 136 D CA 0.496 54.575 54.000 0.133 0.000 0.925 136 D CB 1.279 42.142 40.800 0.106 0.000 1.188 136 D HN 0.699 nan 8.370 nan 0.000 0.430 137 S N -0.383 115.367 115.700 0.085 0.000 3.587 137 S HA -0.103 4.368 4.470 0.002 0.000 0.337 137 S C 0.401 175.104 174.600 0.173 0.000 1.119 137 S CA 0.700 58.968 58.200 0.114 0.000 0.976 137 S CB -1.359 61.915 63.200 0.123 0.000 0.922 137 S HN 0.736 nan 8.310 nan 0.000 0.503 138 G N 0.531 109.416 108.800 0.142 0.000 2.818 138 G HA2 0.650 4.611 3.960 0.002 0.000 0.286 138 G HA3 0.650 4.611 3.960 0.002 0.000 0.286 138 G C 0.620 175.567 174.900 0.077 0.000 1.364 138 G CA 0.045 45.215 45.100 0.117 0.000 0.938 138 G HN 0.649 nan 8.290 nan 0.000 0.490 139 S N -1.203 114.512 115.700 0.025 0.000 2.402 139 S HA -0.099 4.372 4.470 0.002 0.000 0.229 139 S C 2.021 176.641 174.600 0.033 0.000 1.021 139 S CA 2.022 60.234 58.200 0.019 0.000 0.974 139 S CB -0.444 62.737 63.200 -0.032 0.000 0.800 139 S HN 0.449 nan 8.310 nan 0.000 0.484 140 T N 2.213 116.786 114.554 0.032 0.000 2.777 140 T HA -0.022 4.329 4.350 0.002 0.000 0.266 140 T C 1.752 176.640 174.700 0.314 0.000 1.040 140 T CA 1.554 63.717 62.100 0.105 0.000 1.141 140 T CB -0.274 68.644 68.868 0.084 0.000 0.868 140 T HN 0.556 nan 8.240 nan 0.000 0.444 141 K N 0.803 121.362 120.400 0.264 0.000 2.057 141 K HA -0.153 4.168 4.320 0.002 0.000 0.207 141 K C 2.316 178.990 176.600 0.123 0.000 1.049 141 K CA 1.458 57.929 56.287 0.306 0.000 0.931 141 K CB -0.054 32.547 32.500 0.168 0.000 0.714 141 K HN 0.123 nan 8.250 nan 0.000 0.440 142 E N 0.197 120.419 120.200 0.037 0.000 2.153 142 E HA -0.185 4.166 4.350 0.002 0.000 0.194 142 E C 1.607 178.137 176.600 -0.117 0.000 0.988 142 E CA 1.050 57.402 56.400 -0.080 0.000 0.811 142 E CB -0.348 29.340 29.700 -0.021 0.000 0.746 142 E HN 0.379 nan 8.360 nan 0.000 0.466 143 F N -0.316 119.521 119.950 -0.189 0.000 2.095 143 F HA -0.160 4.368 4.527 0.002 0.000 0.298 143 F C 1.603 177.162 175.800 -0.402 0.000 1.104 143 F CA 1.570 59.373 58.000 -0.327 0.000 1.232 143 F CB -0.416 38.308 39.000 -0.461 0.000 0.987 143 F HN 0.051 nan 8.300 nan 0.000 0.475 144 F N 0.546 120.406 119.950 -0.150 0.000 2.206 144 F HA -0.018 4.510 4.527 0.002 0.000 0.298 144 F C 2.679 178.126 175.800 -0.587 0.000 1.090 144 F CA 1.531 59.427 58.000 -0.173 0.000 1.323 144 F CB -0.851 38.333 39.000 0.307 0.000 1.028 144 F HN -0.109 nan 8.300 nan 0.000 0.492 145 R N 0.415 120.341 120.500 -0.957 0.000 2.127 145 R HA -0.125 4.216 4.340 0.002 0.000 0.238 145 R C 1.694 177.458 176.300 -0.894 0.000 1.134 145 R CA 1.305 56.309 56.100 -1.826 0.000 0.975 145 R CB 0.038 29.537 30.300 -1.335 0.000 0.865 145 R HN 0.062 nan 8.270 nan 0.000 0.447 146 R N -0.147 120.016 120.500 -0.561 0.000 2.335 146 R HA 0.156 4.497 4.340 0.002 0.000 0.210 146 R C 0.564 176.669 176.300 -0.325 0.000 0.892 146 R CA 0.088 55.971 56.100 -0.362 0.000 1.048 146 R CB 0.153 30.289 30.300 -0.273 0.000 1.067 146 R HN 0.014 nan 8.270 nan 0.000 0.524 147 S N 1.460 116.898 115.700 -0.437 0.000 2.549 147 S HA 0.079 4.550 4.470 0.002 0.000 0.283 147 S C 0.836 175.353 174.600 -0.138 0.000 1.320 147 S CA 0.010 57.983 58.200 -0.379 0.000 1.058 147 S CB 0.643 63.480 63.200 -0.604 0.000 0.882 147 S HN 0.133 nan 8.310 nan 0.000 0.498 148 K N 3.502 123.848 120.400 -0.090 0.000 2.373 148 K HA 0.207 4.528 4.320 0.002 0.000 0.202 148 K C -0.253 176.334 176.600 -0.022 0.000 1.025 148 K CA -0.319 55.947 56.287 -0.035 0.000 1.115 148 K CB 0.202 32.680 32.500 -0.036 0.000 0.858 148 K HN 0.515 nan 8.250 nan 0.000 0.525 149 I N 2.013 122.571 120.570 -0.020 0.000 2.587 149 I HA -0.029 4.142 4.170 0.002 0.000 0.284 149 I C 1.796 177.849 176.117 -0.106 0.000 1.134 149 I CA 0.157 61.402 61.300 -0.091 0.000 1.410 149 I CB 0.196 38.094 38.000 -0.171 0.000 1.392 149 I HN 0.119 nan 8.210 nan 0.000 0.545 150 A N 7.111 129.873 122.820 -0.097 0.000 1.909 150 A HA -0.203 4.118 4.320 0.002 0.000 0.221 150 A C 2.266 179.822 177.584 -0.047 0.000 1.223 150 A CA 2.408 54.414 52.037 -0.051 0.000 0.658 150 A CB -0.817 18.151 19.000 -0.053 0.000 0.831 150 A HN 0.587 nan 8.150 nan 0.000 0.462 151 V N -1.088 118.718 119.914 -0.180 0.000 2.287 151 V HA -0.265 3.856 4.120 0.002 0.000 0.248 151 V C 2.385 178.530 176.094 0.085 0.000 1.053 151 V CA 2.304 64.519 62.300 -0.142 0.000 1.027 151 V CB -0.982 30.643 31.823 -0.330 0.000 0.646 151 V HN 0.570 nan 8.190 nan 0.000 0.447 152 F N 0.453 120.517 119.950 0.191 0.000 2.206 152 F HA -0.062 4.465 4.527 0.000 0.000 0.298 152 F C 2.232 178.250 175.800 0.364 0.000 1.090 152 F CA 1.270 59.468 58.000 0.330 0.000 1.323 152 F CB -1.060 37.995 39.000 0.091 0.000 1.028 152 F HN 0.282 nan 8.300 nan 0.000 0.492 153 D N 0.322 120.940 120.400 0.364 0.000 2.144 153 D HA -0.169 4.472 4.640 0.002 0.000 0.200 153 D C 2.185 178.700 176.300 0.359 0.000 0.978 153 D CA 1.163 55.365 54.000 0.338 0.000 0.833 153 D CB -0.066 40.848 40.800 0.190 0.000 0.961 153 D HN 0.156 nan 8.370 nan 0.000 0.470 154 K N -0.612 119.951 120.400 0.271 0.000 2.057 154 K HA -0.113 4.208 4.320 0.002 0.000 0.207 154 K C 2.197 178.988 176.600 0.319 0.000 1.049 154 K CA 1.119 57.545 56.287 0.232 0.000 0.931 154 K CB -0.059 32.534 32.500 0.155 0.000 0.714 154 K HN 0.176 nan 8.250 nan 0.000 0.440 155 M N -0.452 119.399 119.600 0.418 0.000 2.117 155 M HA -0.198 4.283 4.480 0.002 0.000 0.262 155 M C 2.052 178.641 176.300 0.481 0.000 1.065 155 M CA 1.556 57.168 55.300 0.520 0.000 1.114 155 M CB -0.452 32.450 32.600 0.503 0.000 1.361 155 M HN 0.427 nan 8.290 nan 0.000 0.408 156 W N 1.193 122.691 121.300 0.329 0.000 2.358 156 W HA -0.201 4.461 4.660 0.004 0.000 0.303 156 W C 1.647 178.275 176.519 0.181 0.000 1.208 156 W CA 1.832 59.336 57.345 0.264 0.000 1.274 156 W CB -0.407 29.223 29.460 0.284 0.000 1.138 156 W HN 0.166 nan 8.180 nan 0.000 0.515 157 T N 0.346 114.953 114.554 0.089 0.000 2.759 157 T HA -0.315 4.035 4.350 0.002 0.000 0.269 157 T C 1.315 175.939 174.700 -0.126 0.000 1.042 157 T CA 2.073 64.134 62.100 -0.065 0.000 1.140 157 T CB -0.813 68.109 68.868 0.090 0.000 0.864 157 T HN 0.434 nan 8.240 nan 0.000 0.455 158 Y N 1.161 121.386 120.300 -0.125 0.000 2.243 158 Y HA 0.099 4.649 4.550 0.001 0.000 0.293 158 Y C 2.239 177.952 175.900 -0.313 0.000 1.124 158 Y CA 0.948 58.937 58.100 -0.185 0.000 1.159 158 Y CB -0.409 37.962 38.460 -0.148 0.000 1.008 158 Y HN 0.067 nan 8.280 nan 0.000 0.527 159 M N 1.016 120.186 119.600 -0.717 0.000 2.117 159 M HA -0.200 4.281 4.480 0.002 0.000 0.262 159 M C 2.346 178.220 176.300 -0.710 0.000 1.065 159 M CA 2.251 57.029 55.300 -0.870 0.000 1.114 159 M CB -0.441 31.907 32.600 -0.420 0.000 1.361 159 M HN 0.382 nan 8.290 nan 0.000 0.408 160 R N 0.297 120.391 120.500 -0.676 0.000 2.127 160 R HA -0.112 4.229 4.340 0.002 0.000 0.238 160 R C 1.610 177.719 176.300 -0.319 0.000 1.134 160 R CA 1.941 57.707 56.100 -0.556 0.000 0.975 160 R CB -0.737 29.046 30.300 -0.861 0.000 0.865 160 R HN 0.410 nan 8.270 nan 0.000 0.447 161 S N -0.759 114.717 115.700 -0.373 0.000 2.629 161 S HA 0.469 4.940 4.470 0.002 0.000 0.236 161 S C 0.619 175.043 174.600 -0.294 0.000 1.010 161 S CA -0.371 57.672 58.200 -0.260 0.000 0.981 161 S CB 0.701 63.787 63.200 -0.190 0.000 0.919 161 S HN 0.475 nan 8.310 nan 0.000 0.514 162 A N 1.646 124.178 122.820 -0.481 0.000 2.448 162 A HA 0.553 4.874 4.320 0.002 0.000 0.239 162 A C 0.323 177.753 177.584 -0.257 0.000 1.080 162 A CA 0.136 51.899 52.037 -0.457 0.000 0.779 162 A CB 0.221 18.747 19.000 -0.790 0.000 1.026 162 A HN 0.384 nan 8.150 nan 0.000 0.499 163 E N 0.898 120.999 120.200 -0.166 0.000 2.290 163 E HA 0.433 4.784 4.350 0.002 0.000 0.274 163 E C -2.299 174.256 176.600 -0.075 0.000 0.889 163 E CA -1.195 55.142 56.400 -0.105 0.000 0.760 163 E CB 1.534 31.190 29.700 -0.073 0.000 1.206 163 E HN 0.719 nan 8.360 nan 0.000 0.419 164 P HA 0.113 nan 4.420 nan 0.000 0.274 164 P C 0.082 177.317 177.300 -0.109 0.000 1.260 164 P CA -0.467 62.587 63.100 -0.077 0.000 0.793 164 P CB 0.521 32.180 31.700 -0.068 0.000 1.048 165 S N -0.624 115.022 115.700 -0.090 0.000 2.558 165 S HA 0.008 4.479 4.470 0.002 0.000 0.291 165 S C 1.169 175.667 174.600 -0.171 0.000 1.306 165 S CA -0.224 57.911 58.200 -0.108 0.000 1.056 165 S CB -0.130 63.083 63.200 0.022 0.000 0.836 165 S HN 0.342 nan 8.310 nan 0.000 0.504 166 V N 3.033 122.734 119.914 -0.355 0.000 3.649 166 V HA 0.420 4.541 4.120 0.002 0.000 0.275 166 V C 0.117 176.085 176.094 -0.209 0.000 1.281 166 V CA -0.086 62.056 62.300 -0.264 0.000 1.143 166 V CB -1.106 30.503 31.823 -0.356 0.000 0.892 166 V HN 0.607 nan 8.190 nan 0.000 0.441 167 F N 1.876 121.885 119.950 0.098 0.000 2.384 167 F HA 0.692 5.221 4.527 0.002 0.000 0.338 167 F C 0.314 176.186 175.800 0.120 0.000 1.103 167 F CA -0.926 57.163 58.000 0.149 0.000 1.157 167 F CB 1.504 40.572 39.000 0.114 0.000 1.167 167 F HN 0.037 nan 8.300 nan 0.000 0.529 168 V N 0.921 121.052 119.914 0.361 0.000 2.960 168 V HA 0.582 4.703 4.120 0.002 0.000 0.315 168 V C 0.683 176.902 176.094 0.208 0.000 1.087 168 V CA -1.069 61.354 62.300 0.206 0.000 0.982 168 V CB 1.935 33.831 31.823 0.122 0.000 1.039 168 V HN 0.842 nan 8.190 nan 0.000 0.437 169 R N 0.822 121.404 120.500 0.136 0.000 2.119 169 R HA 0.132 4.473 4.340 0.002 0.000 0.222 169 R C 0.774 177.158 176.300 0.140 0.000 1.088 169 R CA 1.457 57.631 56.100 0.124 0.000 0.984 169 R CB 0.117 30.464 30.300 0.079 0.000 0.884 169 R HN 1.043 nan 8.270 nan 0.000 0.447 170 T N -5.178 109.457 114.554 0.134 0.000 2.864 170 T HA 0.225 4.576 4.350 0.002 0.000 0.299 170 T C 0.666 175.466 174.700 0.167 0.000 1.166 170 T CA -0.761 61.429 62.100 0.151 0.000 1.007 170 T CB 1.844 70.771 68.868 0.099 0.000 1.219 170 T HN -0.119 nan 8.240 nan 0.000 0.506 171 T N 1.280 115.964 114.554 0.217 0.000 2.720 171 T HA -0.045 4.306 4.350 0.002 0.000 0.268 171 T C 2.396 177.158 174.700 0.104 0.000 1.037 171 T CA 1.776 64.023 62.100 0.245 0.000 1.144 171 T CB -0.872 68.164 68.868 0.279 0.000 0.864 171 T HN 0.863 nan 8.240 nan 0.000 0.444 172 A N 1.295 124.168 122.820 0.087 0.000 1.940 172 A HA -0.199 4.122 4.320 0.002 0.000 0.219 172 A C 2.205 179.778 177.584 -0.018 0.000 1.176 172 A CA 2.061 54.124 52.037 0.044 0.000 0.631 172 A CB -0.627 18.402 19.000 0.049 0.000 0.814 172 A HN 0.645 nan 8.150 nan 0.000 0.446 173 E N -0.671 119.511 120.200 -0.030 0.000 2.072 173 E HA -0.105 4.246 4.350 0.002 0.000 0.191 173 E C 2.091 178.575 176.600 -0.194 0.000 0.985 173 E CA 0.998 57.351 56.400 -0.078 0.000 0.801 173 E CB -0.411 29.265 29.700 -0.040 0.000 0.750 173 E HN 0.515 nan 8.360 nan 0.000 0.452 174 G N 0.455 109.044 108.800 -0.352 0.000 2.402 174 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 174 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 174 G C 1.640 176.221 174.900 -0.532 0.000 1.162 174 G CA 0.879 45.481 45.100 -0.830 0.000 0.777 174 G HN 0.221 nan 8.290 nan 0.000 0.539 175 V N 1.565 121.302 119.914 -0.294 0.000 2.307 175 V HA -0.106 4.015 4.120 0.002 0.000 0.245 175 V C 3.327 179.406 176.094 -0.025 0.000 1.045 175 V CA 1.955 64.222 62.300 -0.054 0.000 1.024 175 V CB -0.877 30.970 31.823 0.040 0.000 0.651 175 V HN 0.458 nan 8.190 nan 0.000 0.449 176 A N -0.001 122.789 122.820 -0.050 0.000 1.940 176 A HA -0.273 4.048 4.320 0.002 0.000 0.219 176 A C 2.400 179.955 177.584 -0.048 0.000 1.176 176 A CA 2.150 54.166 52.037 -0.035 0.000 0.631 176 A CB -0.581 18.395 19.000 -0.040 0.000 0.814 176 A HN 0.494 nan 8.150 nan 0.000 0.446 177 R N -0.506 119.930 120.500 -0.106 0.000 2.096 177 R HA -0.080 4.261 4.340 0.002 0.000 0.235 177 R C 1.909 178.220 176.300 0.018 0.000 1.127 177 R CA 1.613 57.617 56.100 -0.159 0.000 0.968 177 R CB -0.359 29.666 30.300 -0.459 0.000 0.861 177 R HN 0.312 nan 8.270 nan 0.000 0.440 178 V N 0.876 120.887 119.914 0.162 0.000 2.295 178 V HA -0.236 3.885 4.120 0.002 0.000 0.246 178 V C 2.336 178.503 176.094 0.123 0.000 1.049 178 V CA 2.006 64.451 62.300 0.241 0.000 1.024 178 V CB -0.485 31.463 31.823 0.209 0.000 0.648 178 V HN 0.375 nan 8.190 nan 0.000 0.447 179 R N 0.019 120.562 120.500 0.073 0.000 2.120 179 R HA -0.137 4.204 4.340 0.002 0.000 0.234 179 R C 2.131 178.451 176.300 0.034 0.000 1.123 179 R CA 1.233 57.362 56.100 0.048 0.000 0.975 179 R CB -0.182 30.137 30.300 0.033 0.000 0.866 179 R HN 0.384 nan 8.270 nan 0.000 0.446 180 K N -0.577 119.835 120.400 0.020 0.000 2.379 180 K HA 0.141 4.461 4.320 0.002 0.000 0.194 180 K C 1.035 177.643 176.600 0.013 0.000 1.031 180 K CA 0.351 56.643 56.287 0.007 0.000 1.037 180 K CB 0.770 33.261 32.500 -0.015 0.000 0.824 180 K HN -0.105 nan 8.250 nan 0.000 0.516 181 S N 1.073 116.794 115.700 0.036 0.000 2.660 181 S HA 0.088 4.559 4.470 0.002 0.000 0.227 181 S C -0.285 174.352 174.600 0.061 0.000 0.948 181 S CA -0.112 58.118 58.200 0.051 0.000 0.948 181 S CB -0.217 63.043 63.200 0.100 0.000 0.779 181 S HN 0.216 nan 8.310 nan 0.000 0.487 182 K N 0.613 121.042 120.400 0.048 0.000 3.012 182 K HA -0.245 4.076 4.320 0.002 0.000 0.259 182 K C 0.888 177.518 176.600 0.050 0.000 0.989 182 K CA 0.338 56.650 56.287 0.042 0.000 0.728 182 K CB -2.046 30.473 32.500 0.030 0.000 1.260 182 K HN 0.624 nan 8.250 nan 0.000 0.480 183 G N -0.309 108.532 108.800 0.067 0.000 2.176 183 G HA2 -0.308 3.653 3.960 0.002 0.000 0.253 183 G HA3 -0.308 3.653 3.960 0.002 0.000 0.253 183 G C 0.514 175.461 174.900 0.078 0.000 0.979 183 G CA 0.457 45.597 45.100 0.066 0.000 0.641 183 G HN 0.212 nan 8.290 nan 0.000 0.530 184 K N -0.694 119.766 120.400 0.100 0.000 2.417 184 K HA 0.322 4.643 4.320 0.002 0.000 0.196 184 K C -0.227 176.491 176.600 0.197 0.000 1.023 184 K CA -0.193 56.161 56.287 0.112 0.000 1.122 184 K CB 0.247 32.800 32.500 0.088 0.000 0.850 184 K HN 0.583 nan 8.250 nan 0.000 0.521 185 Y N 0.037 120.373 120.300 0.060 0.000 2.396 185 Y HA 0.482 5.033 4.550 0.001 0.000 0.332 185 Y C -1.507 174.463 175.900 0.116 0.000 1.034 185 Y CA -1.343 56.808 58.100 0.085 0.000 1.057 185 Y CB 1.534 40.027 38.460 0.055 0.000 1.220 185 Y HN -0.018 nan 8.280 nan 0.000 0.440 186 A N 4.941 127.500 122.820 -0.435 0.000 2.355 186 A HA 0.685 5.006 4.320 0.002 0.000 0.324 186 A C -2.413 174.912 177.584 -0.432 0.000 1.117 186 A CA -0.570 51.314 52.037 -0.255 0.000 0.785 186 A CB 0.948 19.879 19.000 -0.114 0.000 1.254 186 A HN 0.693 nan 8.150 nan 0.000 0.453 187 Y N 1.428 121.577 120.300 -0.251 0.000 2.393 187 Y HA 0.620 5.171 4.550 0.002 0.000 0.341 187 Y C -1.035 174.861 175.900 -0.006 0.000 0.988 187 Y CA -1.218 56.815 58.100 -0.113 0.000 1.078 187 Y CB 1.564 40.083 38.460 0.098 0.000 1.203 187 Y HN 0.561 nan 8.280 nan 0.000 0.453 188 L N 8.006 128.991 121.223 -0.397 0.000 2.262 188 L HA 0.577 4.918 4.340 0.002 0.000 0.288 188 L C -0.705 175.855 176.870 -0.518 0.000 1.035 188 L CA -0.487 54.174 54.840 -0.299 0.000 0.820 188 L CB 0.557 42.564 42.059 -0.087 0.000 1.204 188 L HN 0.641 nan 8.230 nan 0.000 0.424 189 L N -0.082 120.952 121.223 -0.315 0.000 2.491 189 L HA 0.646 4.987 4.340 0.002 0.000 0.254 189 L C -0.831 175.989 176.870 -0.084 0.000 1.048 189 L CA -1.082 53.626 54.840 -0.219 0.000 0.855 189 L CB 1.982 43.956 42.059 -0.141 0.000 1.466 189 L HN 0.323 nan 8.230 nan 0.000 0.409 190 E N 0.664 120.842 120.200 -0.037 0.000 2.392 190 E HA 0.081 4.432 4.350 0.002 0.000 0.264 190 E C 0.998 177.620 176.600 0.038 0.000 1.024 190 E CA 0.523 56.909 56.400 -0.022 0.000 0.903 190 E CB 1.387 31.097 29.700 0.017 0.000 0.963 190 E HN 0.763 nan 8.360 nan 0.000 0.432 191 S N 1.830 117.525 115.700 -0.010 0.000 2.381 191 S HA -0.312 4.159 4.470 0.002 0.000 0.230 191 S C 1.953 176.616 174.600 0.106 0.000 1.052 191 S CA 2.134 60.347 58.200 0.022 0.000 1.068 191 S CB -1.049 62.127 63.200 -0.041 0.000 0.918 191 S HN 0.745 nan 8.310 nan 0.000 0.448 192 T N -1.037 113.589 114.554 0.121 0.000 2.881 192 T HA 0.018 4.369 4.350 0.002 0.000 0.270 192 T C 1.631 176.651 174.700 0.533 0.000 1.068 192 T CA 1.367 63.619 62.100 0.254 0.000 1.131 192 T CB -0.467 68.481 68.868 0.133 0.000 0.871 192 T HN 0.351 nan 8.240 nan 0.000 0.479 193 M N 2.017 121.868 119.600 0.418 0.000 2.193 193 M HA 0.194 4.675 4.480 0.002 0.000 0.265 193 M C 1.955 178.467 176.300 0.354 0.000 1.071 193 M CA 1.239 56.782 55.300 0.406 0.000 1.140 193 M CB -1.024 31.771 32.600 0.325 0.000 1.369 193 M HN 0.339 nan 8.290 nan 0.000 0.423 194 N N -0.393 118.464 118.700 0.262 0.000 2.069 194 N HA -0.214 4.527 4.740 0.002 0.000 0.191 194 N C 1.446 177.082 175.510 0.210 0.000 1.031 194 N CA 1.709 54.882 53.050 0.204 0.000 0.852 194 N CB 0.001 38.568 38.487 0.135 0.000 1.018 194 N HN 0.528 nan 8.380 nan 0.000 0.423 195 E N -0.703 119.645 120.200 0.247 0.000 2.106 195 E HA -0.220 4.131 4.350 0.002 0.000 0.192 195 E C 1.580 178.367 176.600 0.311 0.000 0.984 195 E CA 0.796 57.345 56.400 0.247 0.000 0.806 195 E CB -0.165 29.680 29.700 0.242 0.000 0.750 195 E HN 0.490 nan 8.360 nan 0.000 0.458 196 Y N 1.565 122.038 120.300 0.287 0.000 2.114 196 Y HA -0.230 4.321 4.550 0.002 0.000 0.284 196 Y C 1.987 177.901 175.900 0.024 0.000 1.143 196 Y CA 1.355 59.499 58.100 0.073 0.000 1.135 196 Y CB -0.053 38.311 38.460 -0.159 0.000 0.980 196 Y HN -0.043 nan 8.280 nan 0.000 0.499 197 I N 0.784 121.418 120.570 0.108 0.000 2.286 197 I HA -0.263 3.908 4.170 0.002 0.000 0.248 197 I C 2.372 178.475 176.117 -0.023 0.000 1.115 197 I CA 1.664 62.972 61.300 0.013 0.000 1.392 197 I CB -1.420 36.663 38.000 0.139 0.000 1.065 197 I HN 0.423 nan 8.210 nan 0.000 0.418 198 E N 0.592 120.812 120.200 0.032 0.000 2.209 198 E HA -0.221 4.130 4.350 0.002 0.000 0.196 198 E C 1.524 178.114 176.600 -0.018 0.000 0.993 198 E CA 0.882 57.297 56.400 0.024 0.000 0.819 198 E CB 0.243 29.976 29.700 0.055 0.000 0.745 198 E HN 0.433 nan 8.360 nan 0.000 0.477 199 Q N 0.174 119.935 119.800 -0.065 0.000 2.280 199 Q HA 0.100 4.441 4.340 0.002 0.000 0.201 199 Q C -0.150 175.766 176.000 -0.140 0.000 0.890 199 Q CA 0.238 55.988 55.803 -0.089 0.000 0.947 199 Q CB 0.661 29.351 28.738 -0.080 0.000 1.081 199 Q HN 0.101 nan 8.270 nan 0.000 0.502 200 R N 0.652 121.056 120.500 -0.160 0.000 2.778 200 R HA 0.426 4.767 4.340 0.002 0.000 0.277 200 R C 0.148 176.404 176.300 -0.074 0.000 0.977 200 R CA -0.703 55.307 56.100 -0.149 0.000 0.950 200 R CB 1.393 31.559 30.300 -0.224 0.000 1.165 200 R HN -0.065 nan 8.270 nan 0.000 0.474 201 K N 2.267 122.636 120.400 -0.051 0.000 2.380 201 K HA 0.073 4.394 4.320 0.002 0.000 0.267 201 K C -1.387 175.204 176.600 -0.015 0.000 0.990 201 K CA -1.046 55.226 56.287 -0.024 0.000 0.946 201 K CB 0.426 32.917 32.500 -0.014 0.000 0.937 201 K HN 0.352 nan 8.250 nan 0.000 0.491 202 P HA 0.044 nan 4.420 nan 0.000 0.253 202 P C -0.558 176.742 177.300 -0.001 0.000 1.281 202 P CA 0.080 63.180 63.100 -0.000 0.000 0.792 202 P CB -0.382 31.321 31.700 0.006 0.000 1.193 203 c N 1.032 119.629 118.600 -0.006 0.000 4.365 203 c HA -0.114 4.457 4.570 0.002 0.000 0.299 203 c C 1.084 175.178 174.090 0.007 0.000 1.409 203 c CA 0.934 57.260 56.329 -0.004 0.000 2.007 203 c CB -3.100 39.405 42.510 -0.008 0.000 1.264 203 c HN 0.518 nan 8.230 nan 0.000 0.777 204 D N -0.364 120.045 120.400 0.015 0.000 2.431 204 D HA 0.180 4.821 4.640 0.002 0.000 0.213 204 D C 0.518 176.838 176.300 0.033 0.000 1.130 204 D CA 0.799 54.812 54.000 0.023 0.000 0.834 204 D CB 0.072 40.886 40.800 0.023 0.000 0.985 204 D HN 0.705 nan 8.370 nan 0.000 0.504 205 T N -1.699 112.877 114.554 0.037 0.000 2.924 205 T HA 0.735 5.086 4.350 0.002 0.000 0.291 205 T C -0.045 174.684 174.700 0.048 0.000 1.045 205 T CA -0.966 61.166 62.100 0.053 0.000 1.015 205 T CB 2.344 71.256 68.868 0.073 0.000 1.103 205 T HN 0.238 nan 8.240 nan 0.000 0.496 206 M N -0.107 119.526 119.600 0.054 0.000 2.603 206 M HA 0.615 5.096 4.480 0.002 0.000 0.275 206 M C -1.381 174.950 176.300 0.052 0.000 1.226 206 M CA -1.120 54.209 55.300 0.048 0.000 0.870 206 M CB 2.322 34.943 32.600 0.034 0.000 1.716 206 M HN 0.721 nan 8.290 nan 0.000 0.482 207 K N 2.148 122.579 120.400 0.050 0.000 2.234 207 K HA 0.662 4.983 4.320 0.002 0.000 0.282 207 K C -1.159 175.457 176.600 0.027 0.000 1.039 207 K CA -0.638 55.675 56.287 0.044 0.000 0.928 207 K CB 1.248 33.778 32.500 0.048 0.000 1.039 207 K HN 0.711 nan 8.250 nan 0.000 0.470 208 V N 0.681 120.606 119.914 0.018 0.000 2.735 208 V HA 0.890 5.011 4.120 0.002 0.000 0.310 208 V C 0.121 176.219 176.094 0.006 0.000 1.061 208 V CA 0.045 62.351 62.300 0.010 0.000 0.913 208 V CB 0.645 32.472 31.823 0.006 0.000 1.005 208 V HN 1.126 nan 8.190 nan 0.000 0.428 209 G N 2.274 111.077 108.800 0.005 0.000 2.829 209 G HA2 0.343 4.304 3.960 0.002 0.000 0.628 209 G HA3 0.343 4.304 3.960 0.002 0.000 0.628 209 G C 0.217 175.119 174.900 0.003 0.000 1.412 209 G CA -0.053 45.051 45.100 0.006 0.000 0.864 209 G HN 2.076 nan 8.290 nan 0.000 0.544 210 G N -0.312 108.491 108.800 0.005 0.000 2.621 210 G HA2 0.508 4.469 3.960 0.002 0.000 0.271 210 G HA3 0.508 4.469 3.960 0.002 0.000 0.271 210 G C 0.232 175.125 174.900 -0.012 0.000 1.236 210 G CA -0.076 45.021 45.100 -0.005 0.000 0.958 210 G HN 0.867 nan 8.290 nan 0.000 0.512 211 N N -0.986 117.693 118.700 -0.035 0.000 2.503 211 N HA 0.149 4.890 4.740 0.002 0.000 0.267 211 N C 1.109 176.581 175.510 -0.063 0.000 1.214 211 N CA -0.627 52.381 53.050 -0.071 0.000 0.959 211 N CB 1.497 39.919 38.487 -0.107 0.000 1.142 211 N HN 0.135 nan 8.380 nan 0.000 0.455 212 L N 0.183 121.329 121.223 -0.128 0.000 2.270 212 L HA 0.065 4.406 4.340 0.002 0.000 0.210 212 L C 0.636 177.399 176.870 -0.179 0.000 1.104 212 L CA 1.215 55.983 54.840 -0.120 0.000 0.804 212 L CB -0.562 41.285 42.059 -0.354 0.000 0.937 212 L HN 0.680 nan 8.230 nan 0.000 0.450 213 D N -3.774 116.448 120.400 -0.296 0.000 2.759 213 D HA 0.365 5.006 4.640 0.002 0.000 0.321 213 D C -0.913 175.252 176.300 -0.225 0.000 1.267 213 D CA -0.659 53.186 54.000 -0.258 0.000 0.933 213 D CB 1.148 41.678 40.800 -0.451 0.000 1.431 213 D HN -0.256 nan 8.370 nan 0.000 0.504 214 S N -0.943 114.644 115.700 -0.188 0.000 2.557 214 S HA 0.730 5.201 4.470 0.002 0.000 0.291 214 S C -0.574 173.908 174.600 -0.198 0.000 1.116 214 S CA -0.886 57.206 58.200 -0.180 0.000 0.992 214 S CB 1.490 64.612 63.200 -0.130 0.000 1.028 214 S HN 0.659 nan 8.310 nan 0.000 0.484 215 K N 0.762 121.018 120.400 -0.240 0.000 2.491 215 K HA 0.826 5.147 4.320 0.002 0.000 0.275 215 K C -0.613 175.790 176.600 -0.328 0.000 0.982 215 K CA -1.287 54.846 56.287 -0.256 0.000 0.794 215 K CB 0.788 33.135 32.500 -0.256 0.000 1.488 215 K HN 0.679 nan 8.250 nan 0.000 0.360 216 G N -0.369 108.219 108.800 -0.354 0.000 2.684 216 G HA2 0.561 4.522 3.960 0.002 0.000 0.290 216 G HA3 0.561 4.522 3.960 0.002 0.000 0.290 216 G C -2.016 172.630 174.900 -0.425 0.000 1.425 216 G CA -0.630 44.192 45.100 -0.463 0.000 0.822 216 G HN 0.278 nan 8.290 nan 0.000 0.482 217 Y N -0.347 119.625 120.300 -0.547 0.000 2.334 217 Y HA 0.721 5.271 4.550 0.001 0.000 0.328 217 Y C 0.886 176.382 175.900 -0.673 0.000 1.130 217 Y CA -1.047 56.655 58.100 -0.664 0.000 1.163 217 Y CB 1.993 39.852 38.460 -1.002 0.000 1.207 217 Y HN 0.738 nan 8.280 nan 0.000 0.471 218 G N 1.978 110.783 108.800 0.008 0.000 2.619 218 G HA2 0.623 4.584 3.960 0.002 0.000 0.296 218 G HA3 0.623 4.584 3.960 0.002 0.000 0.296 218 G C -1.417 173.833 174.900 0.583 0.000 1.334 218 G CA -0.953 44.335 45.100 0.314 0.000 0.934 218 G HN 0.544 nan 8.290 nan 0.000 0.476 219 I N 1.431 122.303 120.570 0.504 0.000 2.416 219 I HA 0.423 4.594 4.170 0.002 0.000 0.288 219 I C 0.820 177.014 176.117 0.129 0.000 1.051 219 I CA -0.230 61.243 61.300 0.289 0.000 1.375 219 I CB 1.429 39.532 38.000 0.172 0.000 1.407 219 I HN 0.517 nan 8.210 nan 0.000 0.516 220 A N 5.097 127.890 122.820 -0.046 0.000 2.325 220 A HA 0.868 5.189 4.320 0.002 0.000 0.333 220 A C -0.095 177.335 177.584 -0.256 0.000 1.155 220 A CA -0.377 51.450 52.037 -0.352 0.000 0.814 220 A CB 1.155 19.749 19.000 -0.677 0.000 1.206 220 A HN 0.728 nan 8.150 nan 0.000 0.482 221 T N -0.655 113.725 114.554 -0.289 0.000 2.864 221 T HA 0.726 5.077 4.350 0.002 0.000 0.299 221 T C -3.198 171.358 174.700 -0.239 0.000 1.166 221 T CA -1.961 60.010 62.100 -0.214 0.000 1.007 221 T CB 1.400 70.178 68.868 -0.151 0.000 1.219 221 T HN 0.310 nan 8.240 nan 0.000 0.506 222 P HA 0.226 nan 4.420 nan 0.000 0.269 222 P C -0.410 176.787 177.300 -0.172 0.000 1.215 222 P CA -0.471 62.511 63.100 -0.197 0.000 0.780 222 P CB 0.378 31.985 31.700 -0.155 0.000 0.898 223 K N 1.480 121.777 120.400 -0.171 0.000 2.451 223 K HA 0.244 4.565 4.320 0.002 0.000 0.280 223 K C 1.228 177.771 176.600 -0.095 0.000 1.020 223 K CA 1.178 57.387 56.287 -0.130 0.000 1.008 223 K CB -0.582 31.844 32.500 -0.124 0.000 0.917 223 K HN 0.773 nan 8.250 nan 0.000 0.478 224 G N 1.957 110.712 108.800 -0.075 0.000 2.162 224 G HA2 -0.309 3.652 3.960 0.002 0.000 0.260 224 G HA3 -0.309 3.652 3.960 0.002 0.000 0.260 224 G C 0.144 175.009 174.900 -0.058 0.000 0.976 224 G CA 0.511 45.577 45.100 -0.056 0.000 0.655 224 G HN 0.668 nan 8.290 nan 0.000 0.533 225 S N 0.273 115.929 115.700 -0.074 0.000 2.560 225 S HA 0.434 4.905 4.470 0.002 0.000 0.284 225 S C 2.017 176.582 174.600 -0.057 0.000 1.327 225 S CA 0.929 59.084 58.200 -0.075 0.000 1.055 225 S CB 0.811 63.952 63.200 -0.099 0.000 0.868 225 S HN 1.497 nan 8.310 nan 0.000 0.506 226 S N 5.033 120.701 115.700 -0.052 0.000 2.423 226 S HA -0.038 4.433 4.470 0.002 0.000 0.231 226 S C 1.799 176.380 174.600 -0.031 0.000 1.014 226 S CA 0.600 58.779 58.200 -0.035 0.000 0.965 226 S CB -0.526 62.656 63.200 -0.030 0.000 0.785 226 S HN 0.736 nan 8.310 nan 0.000 0.495 227 L N 1.438 122.629 121.223 -0.055 0.000 2.201 227 L HA 0.031 4.372 4.340 0.002 0.000 0.212 227 L C 2.828 179.687 176.870 -0.017 0.000 1.105 227 L CA 0.778 55.590 54.840 -0.047 0.000 0.775 227 L CB -1.242 40.743 42.059 -0.124 0.000 0.913 227 L HN 0.538 nan 8.230 nan 0.000 0.440 228 G N 0.675 109.456 108.800 -0.032 0.000 2.599 228 G HA2 -0.454 3.507 3.960 0.002 0.000 0.219 228 G HA3 -0.454 3.507 3.960 0.002 0.000 0.219 228 G C 1.281 176.186 174.900 0.009 0.000 1.193 228 G CA 1.491 46.580 45.100 -0.018 0.000 0.778 228 G HN 0.419 nan 8.290 nan 0.000 0.589 229 N N 1.254 119.960 118.700 0.010 0.000 2.043 229 N HA -0.051 4.690 4.740 0.002 0.000 0.193 229 N C 2.423 177.953 175.510 0.033 0.000 1.037 229 N CA 2.353 55.415 53.050 0.020 0.000 0.851 229 N CB -0.608 37.889 38.487 0.017 0.000 1.027 229 N HN 0.317 nan 8.380 nan 0.000 0.422 230 A N -0.058 122.789 122.820 0.046 0.000 1.902 230 A HA -0.077 4.244 4.320 0.002 0.000 0.217 230 A C 2.500 180.128 177.584 0.073 0.000 1.181 230 A CA 1.736 53.813 52.037 0.066 0.000 0.623 230 A CB -0.971 18.087 19.000 0.096 0.000 0.818 230 A HN 0.212 nan 8.150 nan 0.000 0.443 231 V N 0.781 120.743 119.914 0.080 0.000 2.343 231 V HA -0.266 3.855 4.120 0.002 0.000 0.247 231 V C 2.448 178.575 176.094 0.055 0.000 1.051 231 V CA 2.354 64.702 62.300 0.080 0.000 1.036 231 V CB -1.081 30.787 31.823 0.074 0.000 0.654 231 V HN 0.773 nan 8.190 nan 0.000 0.451 232 N N 0.333 119.063 118.700 0.050 0.000 2.084 232 N HA -0.144 4.597 4.740 0.002 0.000 0.190 232 N C 1.679 177.208 175.510 0.033 0.000 1.030 232 N CA 1.692 54.773 53.050 0.050 0.000 0.849 232 N CB -0.301 38.212 38.487 0.044 0.000 1.012 232 N HN 0.434 nan 8.380 nan 0.000 0.423 233 L N -0.327 120.910 121.223 0.024 0.000 2.083 233 L HA -0.065 4.276 4.340 0.002 0.000 0.209 233 L C 2.420 179.277 176.870 -0.021 0.000 1.083 233 L CA 1.112 55.957 54.840 0.009 0.000 0.752 233 L CB -0.629 41.440 42.059 0.017 0.000 0.899 233 L HN 0.250 nan 8.230 nan 0.000 0.433 234 A N -0.240 122.565 122.820 -0.026 0.000 1.898 234 A HA -0.130 4.191 4.320 0.002 0.000 0.216 234 A C 2.343 179.851 177.584 -0.128 0.000 1.181 234 A CA 1.595 53.566 52.037 -0.110 0.000 0.620 234 A CB -0.730 18.236 19.000 -0.056 0.000 0.819 234 A HN 0.181 nan 8.150 nan 0.000 0.442 235 V N 0.188 120.080 119.914 -0.036 0.000 2.343 235 V HA -0.255 3.866 4.120 0.002 0.000 0.247 235 V C 2.567 178.662 176.094 0.003 0.000 1.051 235 V CA 1.942 64.245 62.300 0.006 0.000 1.036 235 V CB -0.748 31.132 31.823 0.094 0.000 0.654 235 V HN 0.568 nan 8.190 nan 0.000 0.451 236 L N -0.123 121.100 121.223 -0.000 0.000 2.046 236 L HA -0.212 4.129 4.340 0.002 0.000 0.208 236 L C 2.593 179.446 176.870 -0.029 0.000 1.077 236 L CA 2.041 56.880 54.840 -0.002 0.000 0.747 236 L CB -0.634 41.426 42.059 0.002 0.000 0.896 236 L HN 0.340 nan 8.230 nan 0.000 0.432 237 K N 0.794 121.153 120.400 -0.070 0.000 2.057 237 K HA -0.172 4.149 4.320 0.002 0.000 0.207 237 K C 2.159 178.690 176.600 -0.115 0.000 1.049 237 K CA 1.263 57.492 56.287 -0.097 0.000 0.931 237 K CB -0.083 32.325 32.500 -0.154 0.000 0.714 237 K HN 0.217 nan 8.250 nan 0.000 0.440 238 L N 1.146 122.272 121.223 -0.162 0.000 2.083 238 L HA -0.201 4.140 4.340 0.002 0.000 0.209 238 L C 2.438 179.287 176.870 -0.035 0.000 1.083 238 L CA 1.322 56.090 54.840 -0.120 0.000 0.752 238 L CB -0.627 41.352 42.059 -0.132 0.000 0.899 238 L HN 0.364 nan 8.230 nan 0.000 0.433 239 N N 0.435 119.130 118.700 -0.008 0.000 2.142 239 N HA -0.202 4.538 4.740 0.002 0.000 0.186 239 N C 1.731 177.247 175.510 0.011 0.000 1.023 239 N CA 1.454 54.519 53.050 0.024 0.000 0.852 239 N CB 0.037 38.549 38.487 0.041 0.000 0.998 239 N HN 0.270 nan 8.380 nan 0.000 0.424 240 E N -0.397 119.802 120.200 -0.001 0.000 2.204 240 E HA -0.131 4.220 4.350 0.002 0.000 0.194 240 E C 1.564 178.165 176.600 0.003 0.000 0.989 240 E CA 0.715 57.115 56.400 0.000 0.000 0.824 240 E CB -0.011 29.687 29.700 -0.004 0.000 0.756 240 E HN 0.567 nan 8.360 nan 0.000 0.477 241 Q N -0.980 118.819 119.800 -0.001 0.000 2.451 241 Q HA 0.053 4.394 4.340 0.002 0.000 0.206 241 Q C 1.034 177.042 176.000 0.014 0.000 0.947 241 Q CA 0.469 56.277 55.803 0.008 0.000 0.937 241 Q CB 0.807 29.551 28.738 0.011 0.000 1.025 241 Q HN 0.387 nan 8.270 nan 0.000 0.511 242 G N 0.853 109.662 108.800 0.016 0.000 2.157 242 G HA2 -0.266 3.695 3.960 0.002 0.000 0.248 242 G HA3 -0.266 3.695 3.960 0.002 0.000 0.248 242 G C 0.551 175.469 174.900 0.030 0.000 0.979 242 G CA 0.275 45.389 45.100 0.024 0.000 0.650 242 G HN 0.375 nan 8.290 nan 0.000 0.529 243 L N 0.428 121.664 121.223 0.021 0.000 2.056 243 L HA 0.107 4.448 4.340 0.002 0.000 0.207 243 L C 2.737 179.623 176.870 0.026 0.000 1.078 243 L CA 2.455 57.305 54.840 0.017 0.000 0.749 243 L CB -0.776 41.283 42.059 -0.000 0.000 0.901 243 L HN 0.479 nan 8.230 nan 0.000 0.433 244 L N -0.309 120.940 121.223 0.045 0.000 2.083 244 L HA -0.230 4.111 4.340 0.002 0.000 0.209 244 L C 2.299 179.261 176.870 0.154 0.000 1.083 244 L CA 1.345 56.249 54.840 0.106 0.000 0.752 244 L CB -0.768 41.389 42.059 0.163 0.000 0.899 244 L HN 0.261 nan 8.230 nan 0.000 0.433 245 D N 0.040 120.502 120.400 0.103 0.000 2.183 245 D HA -0.159 4.482 4.640 0.002 0.000 0.203 245 D C 2.120 178.484 176.300 0.107 0.000 0.969 245 D CA 0.977 55.032 54.000 0.093 0.000 0.842 245 D CB 0.089 40.922 40.800 0.055 0.000 0.957 245 D HN 0.083 nan 8.370 nan 0.000 0.484 246 K N 0.924 121.377 120.400 0.089 0.000 2.057 246 K HA -0.002 4.319 4.320 0.002 0.000 0.206 246 K C 2.164 178.839 176.600 0.124 0.000 1.050 246 K CA 0.635 56.972 56.287 0.083 0.000 0.935 246 K CB -0.413 32.116 32.500 0.049 0.000 0.715 246 K HN 0.091 nan 8.250 nan 0.000 0.439 247 L N 0.305 121.614 121.223 0.144 0.000 2.093 247 L HA -0.160 4.181 4.340 0.002 0.000 0.208 247 L C 2.345 179.549 176.870 0.556 0.000 1.085 247 L CA 1.330 56.316 54.840 0.245 0.000 0.755 247 L CB -0.465 41.551 42.059 -0.071 0.000 0.904 247 L HN 0.172 nan 8.230 nan 0.000 0.435 248 K N 0.756 121.459 120.400 0.506 0.000 2.026 248 K HA -0.153 4.168 4.320 0.002 0.000 0.208 248 K C 1.833 178.677 176.600 0.407 0.000 1.048 248 K CA 1.538 58.070 56.287 0.408 0.000 0.929 248 K CB -0.157 32.376 32.500 0.055 0.000 0.713 248 K HN 0.167 nan 8.250 nan 0.000 0.439 249 N N 0.810 119.670 118.700 0.267 0.000 2.223 249 N HA -0.167 4.574 4.740 0.002 0.000 0.185 249 N C 1.513 177.208 175.510 0.307 0.000 1.016 249 N CA 1.180 54.383 53.050 0.256 0.000 0.863 249 N CB -0.133 38.456 38.487 0.170 0.000 0.983 249 N HN 0.382 nan 8.380 nan 0.000 0.429 250 K N -0.090 120.437 120.400 0.213 0.000 2.007 250 K HA -0.083 4.238 4.320 0.002 0.000 0.206 250 K C 1.489 178.055 176.600 -0.057 0.000 1.047 250 K CA 0.958 57.227 56.287 -0.030 0.000 0.937 250 K CB -0.148 32.186 32.500 -0.277 0.000 0.718 250 K HN 0.112 nan 8.250 nan 0.000 0.438 251 W N -0.738 120.808 121.300 0.410 0.000 2.905 251 W HA 0.037 4.698 4.660 0.002 0.000 0.251 251 W C 1.207 177.915 176.519 0.316 0.000 1.305 251 W CA -0.453 57.089 57.345 0.328 0.000 1.465 251 W CB 0.194 29.825 29.460 0.285 0.000 1.122 251 W HN 0.202 nan 8.180 nan 0.000 0.659 252 W N -0.965 120.563 121.300 0.380 0.000 3.132 252 W HA 0.138 4.799 4.660 0.001 0.000 0.364 252 W C -0.003 176.648 176.519 0.220 0.000 1.129 252 W CA -0.805 56.744 57.345 0.341 0.000 1.815 252 W CB -0.571 29.045 29.460 0.260 0.000 1.099 252 W HN -0.326 nan 8.180 nan 0.000 0.605 253 Y N 2.991 123.447 120.300 0.259 0.000 2.916 253 Y HA -0.199 4.352 4.550 0.001 0.000 0.344 253 Y C 1.068 177.025 175.900 0.095 0.000 1.282 253 Y CA 0.999 59.174 58.100 0.125 0.000 1.604 253 Y CB 0.179 38.657 38.460 0.029 0.000 1.207 253 Y HN -0.140 nan 8.280 nan 0.000 0.561 254 D N 6.506 126.639 120.400 -0.446 0.000 2.540 254 D HA -0.088 4.553 4.640 0.002 0.000 0.237 254 D C 1.213 177.323 176.300 -0.316 0.000 1.181 254 D CA 0.063 53.883 54.000 -0.299 0.000 1.119 254 D CB 0.060 40.716 40.800 -0.240 0.000 1.119 254 D HN 0.565 nan 8.370 nan 0.000 0.498 255 K N 2.318 122.660 120.400 -0.098 0.000 2.606 255 K HA -0.239 4.082 4.320 0.002 0.000 0.196 255 K C 0.946 177.570 176.600 0.039 0.000 1.047 255 K CA 1.557 57.878 56.287 0.056 0.000 0.924 255 K CB -0.546 31.966 32.500 0.019 0.000 0.767 255 K HN 0.654 nan 8.250 nan 0.000 0.518 256 G N -1.678 107.110 108.800 -0.021 0.000 2.964 256 G HA2 -0.320 3.641 3.960 0.002 0.000 0.229 256 G HA3 -0.320 3.641 3.960 0.002 0.000 0.229 256 G C 0.254 175.138 174.900 -0.027 0.000 1.395 256 G CA 0.288 45.388 45.100 -0.001 0.000 1.060 256 G HN 0.216 nan 8.290 nan 0.000 0.568 257 E N -1.020 119.168 120.200 -0.019 0.000 4.217 257 E HA -0.390 3.961 4.350 0.002 0.000 0.199 257 E C 1.162 177.746 176.600 -0.027 0.000 1.296 257 E CA 2.358 58.741 56.400 -0.028 0.000 2.222 257 E CB -1.667 28.005 29.700 -0.046 0.000 1.890 257 E HN 0.946 nan 8.360 nan 0.000 0.299 258 c N 0.000 118.580 118.600 -0.033 0.000 2.653 258 c HA 0.000 4.571 4.570 0.002 0.000 0.325 258 c CA 0.000 56.315 56.329 -0.024 0.000 1.963 258 c CB 0.000 42.495 42.510 -0.025 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568