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 1nw4_1_F DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.514 175.510 0.007 0.000 1.280 3 N CA 0.000 53.054 53.050 0.006 0.000 0.885 3 N CB 0.000 38.489 38.487 0.004 0.000 1.341 4 L N 1.605 122.831 121.223 0.005 0.000 2.325 4 L HA 0.538 4.878 4.340 0.000 0.000 0.279 4 L C 0.593 177.464 176.870 0.002 0.000 1.054 4 L CA -0.871 53.973 54.840 0.006 0.000 0.804 4 L CB 0.862 42.924 42.059 0.005 0.000 1.200 4 L HN 0.310 nan 8.230 nan 0.000 0.436 5 L N 2.532 123.759 121.223 0.007 0.000 2.485 5 L HA 0.085 4.425 4.340 0.000 0.000 0.275 5 L C 1.642 178.510 176.870 -0.004 0.000 1.207 5 L CA -0.089 54.755 54.840 0.007 0.000 0.855 5 L CB 0.136 42.200 42.059 0.008 0.000 1.114 5 L HN 0.685 nan 8.230 nan 0.000 0.485 6 R N 0.843 121.341 120.500 -0.002 0.000 2.113 6 R HA -0.216 4.124 4.340 0.000 0.000 0.244 6 R C 1.699 177.875 176.300 -0.206 0.000 1.142 6 R CA 2.041 58.088 56.100 -0.089 0.000 0.953 6 R CB -0.252 30.005 30.300 -0.071 0.000 0.860 6 R HN 0.659 nan 8.270 nan 0.000 0.438 7 H N -1.005 118.016 119.070 -0.082 0.000 2.506 7 H HA 0.154 4.710 4.556 0.000 0.000 0.289 7 H C 1.851 177.136 175.328 -0.071 0.000 1.009 7 H CA 0.484 56.478 56.048 -0.091 0.000 1.303 7 H CB 0.147 29.747 29.762 -0.270 0.000 1.453 7 H HN 0.012 nan 8.280 nan 0.000 0.526 8 L N 0.235 121.454 121.223 -0.006 0.000 2.217 8 L HA -0.063 4.277 4.340 0.000 0.000 0.211 8 L C 0.373 177.287 176.870 0.073 0.000 1.107 8 L CA 0.543 55.403 54.840 0.032 0.000 0.783 8 L CB -0.023 42.034 42.059 -0.003 0.000 0.919 8 L HN 0.178 nan 8.230 nan 0.000 0.442 9 K N 0.928 121.353 120.400 0.042 0.000 3.117 9 K HA -0.170 4.151 4.320 0.000 0.000 0.269 9 K C -0.344 176.279 176.600 0.040 0.000 1.098 9 K CA 0.940 57.249 56.287 0.036 0.000 0.785 9 K CB -2.261 30.269 32.500 0.050 0.000 1.242 9 K HN 0.595 nan 8.250 nan 0.000 0.491 10 I N -3.028 117.562 120.570 0.034 0.000 2.892 10 I HA 0.567 4.737 4.170 0.000 0.000 0.306 10 I C 0.591 176.723 176.117 0.025 0.000 1.078 10 I CA -0.957 60.363 61.300 0.034 0.000 1.032 10 I CB 2.404 40.428 38.000 0.039 0.000 1.229 10 I HN 0.057 nan 8.210 nan 0.000 0.435 11 S N 2.505 118.219 115.700 0.024 0.000 2.652 11 S HA 0.293 4.763 4.470 0.000 0.000 0.270 11 S C 0.793 175.405 174.600 0.020 0.000 1.243 11 S CA -0.563 57.649 58.200 0.020 0.000 0.999 11 S CB 1.743 64.954 63.200 0.019 0.000 0.973 11 S HN 0.915 nan 8.310 nan 0.000 0.544 12 K N 0.704 121.115 120.400 0.018 0.000 2.147 12 K HA -0.131 4.189 4.320 0.000 0.000 0.205 12 K C 1.538 178.150 176.600 0.021 0.000 1.049 12 K CA 1.547 57.845 56.287 0.018 0.000 0.936 12 K CB -0.189 32.321 32.500 0.016 0.000 0.722 12 K HN 0.785 nan 8.250 nan 0.000 0.446 13 E N 0.252 120.465 120.200 0.022 0.000 2.427 13 E HA -0.172 4.178 4.350 0.000 0.000 0.196 13 E C 1.170 177.787 176.600 0.028 0.000 1.028 13 E CA 0.783 57.198 56.400 0.025 0.000 0.864 13 E CB -0.017 29.697 29.700 0.023 0.000 0.813 13 E HN 0.516 nan 8.360 nan 0.000 0.514 14 Q N 0.341 120.158 119.800 0.028 0.000 2.392 14 Q HA 0.238 4.578 4.340 0.000 0.000 0.203 14 Q C 0.494 176.513 176.000 0.031 0.000 0.917 14 Q CA 0.009 55.831 55.803 0.031 0.000 0.939 14 Q CB 0.509 29.266 28.738 0.031 0.000 1.063 14 Q HN 0.273 nan 8.270 nan 0.000 0.516 15 I N 2.269 122.855 120.570 0.028 0.000 2.371 15 I HA 0.060 4.230 4.170 0.000 0.000 0.290 15 I C 0.673 176.804 176.117 0.022 0.000 1.028 15 I CA -0.370 60.945 61.300 0.025 0.000 1.345 15 I CB 1.191 39.203 38.000 0.019 0.000 1.407 15 I HN 0.033 nan 8.210 nan 0.000 0.501 16 T N 3.764 118.333 114.554 0.026 0.000 2.874 16 T HA 0.313 4.663 4.350 0.000 0.000 0.281 16 T C -1.524 173.159 174.700 -0.029 0.000 0.994 16 T CA -1.664 60.451 62.100 0.025 0.000 1.015 16 T CB 1.337 70.244 68.868 0.066 0.000 1.028 16 T HN 0.400 nan 8.240 nan 0.000 0.523 17 P HA 0.052 nan 4.420 nan 0.000 0.221 17 P C 0.113 177.216 177.300 -0.328 0.000 1.150 17 P CA 0.390 63.338 63.100 -0.253 0.000 0.800 17 P CB 0.067 31.544 31.700 -0.371 0.000 0.787 18 V N 0.961 120.761 119.914 -0.189 0.000 2.459 18 V HA 0.303 4.424 4.120 0.000 0.000 0.295 18 V C -0.014 176.051 176.094 -0.049 0.000 1.029 18 V CA -0.712 61.491 62.300 -0.161 0.000 0.874 18 V CB 2.458 34.195 31.823 -0.144 0.000 0.985 18 V HN -0.263 nan 8.190 nan 0.000 0.438 19 V N 5.769 125.638 119.914 -0.075 0.000 2.638 19 V HA 0.471 4.591 4.120 0.000 0.000 0.306 19 V C -0.684 175.382 176.094 -0.046 0.000 1.052 19 V CA -0.645 61.648 62.300 -0.012 0.000 0.885 19 V CB 1.950 33.776 31.823 0.005 0.000 0.999 19 V HN 0.689 nan 8.190 nan 0.000 0.424 20 L N 7.186 128.405 121.223 -0.007 0.000 2.265 20 L HA 0.751 5.091 4.340 0.000 0.000 0.289 20 L C -0.212 176.670 176.870 0.021 0.000 1.033 20 L CA -0.019 54.801 54.840 -0.034 0.000 0.814 20 L CB 1.490 43.522 42.059 -0.046 0.000 1.203 20 L HN 0.609 nan 8.230 nan 0.000 0.423 21 V N 4.487 124.425 119.914 0.039 0.000 2.547 21 V HA 0.923 5.044 4.120 0.000 0.000 0.299 21 V C -0.274 175.826 176.094 0.011 0.000 1.040 21 V CA -0.365 61.997 62.300 0.103 0.000 0.913 21 V CB 1.434 33.472 31.823 0.358 0.000 0.992 21 V HN 0.750 nan 8.190 nan 0.000 0.449 22 V N 0.946 120.751 119.914 -0.183 0.000 3.130 22 V HA 0.926 5.046 4.120 0.000 0.000 0.310 22 V C 0.890 176.563 176.094 -0.702 0.000 1.158 22 V CA 0.203 62.334 62.300 -0.281 0.000 1.029 22 V CB 1.344 33.076 31.823 -0.153 0.000 1.057 22 V HN 1.049 nan 8.190 nan 0.000 0.436 23 G N 0.096 108.618 108.800 -0.464 0.000 2.408 23 G HA2 0.002 3.962 3.960 0.000 0.000 0.213 23 G HA3 0.002 3.962 3.960 0.000 0.000 0.213 23 G C 0.301 175.095 174.900 -0.176 0.000 1.177 23 G CA 0.886 45.780 45.100 -0.343 0.000 0.802 23 G HN 0.827 nan 8.290 nan 0.000 0.533 24 D N 0.733 121.059 120.400 -0.124 0.000 2.295 24 D HA 0.238 4.878 4.640 0.000 0.000 0.248 24 D C -1.069 175.163 176.300 -0.112 0.000 1.154 24 D CA -2.501 51.445 54.000 -0.091 0.000 0.857 24 D CB 2.017 42.778 40.800 -0.065 0.000 1.117 24 D HN 0.023 nan 8.370 nan 0.000 0.468 25 P HA -0.066 nan 4.420 nan 0.000 0.222 25 P C 1.188 178.372 177.300 -0.193 0.000 1.147 25 P CA 0.640 63.644 63.100 -0.161 0.000 0.790 25 P CB 0.262 31.886 31.700 -0.126 0.000 0.780 26 G N 0.321 109.046 108.800 -0.125 0.000 2.484 26 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 26 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 26 G C 1.848 176.678 174.900 -0.116 0.000 1.130 26 G CA 0.170 45.203 45.100 -0.113 0.000 0.784 26 G HN 0.199 nan 8.290 nan 0.000 0.543 27 R N 0.435 120.868 120.500 -0.111 0.000 2.189 27 R HA 0.099 4.439 4.340 0.000 0.000 0.218 27 R C 2.316 178.541 176.300 -0.126 0.000 1.074 27 R CA 0.897 56.935 56.100 -0.104 0.000 0.991 27 R CB -0.652 29.593 30.300 -0.092 0.000 0.883 27 R HN 0.209 nan 8.270 nan 0.000 0.457 28 V N 0.856 120.678 119.914 -0.153 0.000 2.307 28 V HA -0.200 3.920 4.120 0.000 0.000 0.245 28 V C 1.570 177.536 176.094 -0.214 0.000 1.045 28 V CA 2.153 64.350 62.300 -0.172 0.000 1.024 28 V CB -0.450 31.258 31.823 -0.191 0.000 0.651 28 V HN 0.313 nan 8.190 nan 0.000 0.449 29 D N 0.228 120.493 120.400 -0.225 0.000 2.144 29 D HA -0.149 4.491 4.640 0.000 0.000 0.199 29 D C 2.187 178.361 176.300 -0.209 0.000 0.984 29 D CA 1.167 55.019 54.000 -0.248 0.000 0.834 29 D CB -0.156 40.525 40.800 -0.197 0.000 0.955 29 D HN 0.437 nan 8.370 nan 0.000 0.465 30 K N 0.081 120.391 120.400 -0.150 0.000 2.365 30 K HA 0.034 4.355 4.320 0.000 0.000 0.199 30 K C 2.105 178.636 176.600 -0.115 0.000 1.045 30 K CA 0.313 56.532 56.287 -0.112 0.000 0.962 30 K CB 0.354 32.804 32.500 -0.083 0.000 0.759 30 K HN 0.187 nan 8.250 nan 0.000 0.469 31 I N 1.512 121.998 120.570 -0.140 0.000 2.429 31 I HA -0.216 3.954 4.170 0.000 0.000 0.247 31 I C 2.277 178.302 176.117 -0.154 0.000 1.099 31 I CA 0.785 62.007 61.300 -0.129 0.000 1.422 31 I CB -0.101 37.831 38.000 -0.113 0.000 1.112 31 I HN 0.117 nan 8.210 nan 0.000 0.430 32 K N 1.566 121.818 120.400 -0.246 0.000 2.113 32 K HA -0.164 4.156 4.320 0.000 0.000 0.208 32 K C 1.728 178.227 176.600 -0.169 0.000 1.047 32 K CA 2.004 58.092 56.287 -0.332 0.000 0.928 32 K CB -0.923 31.090 32.500 -0.813 0.000 0.716 32 K HN 0.369 nan 8.250 nan 0.000 0.446 33 V N -1.030 118.791 119.914 -0.154 0.000 3.510 33 V HA 0.012 4.132 4.120 0.000 0.000 0.270 33 V C 1.615 177.734 176.094 0.042 0.000 1.201 33 V CA 0.574 62.890 62.300 0.026 0.000 1.166 33 V CB 0.088 31.916 31.823 0.009 0.000 0.825 33 V HN 0.162 nan 8.190 nan 0.000 0.484 34 V N -0.517 119.396 119.914 -0.001 0.000 3.621 34 V HA 0.217 4.338 4.120 0.000 0.000 0.285 34 V C 1.160 177.282 176.094 0.047 0.000 1.346 34 V CA 0.257 62.564 62.300 0.013 0.000 1.104 34 V CB -0.439 31.363 31.823 -0.035 0.000 0.913 34 V HN 0.635 nan 8.190 nan 0.000 0.432 35 C N 0.469 119.809 119.300 0.066 0.000 2.325 35 C HA 0.280 4.740 4.460 0.000 0.000 0.370 35 C C 1.900 177.015 174.990 0.208 0.000 1.217 35 C CA -0.557 58.556 59.018 0.158 0.000 2.254 35 C CB 1.227 29.004 27.740 0.061 0.000 2.282 35 C HN 0.480 nan 8.230 nan 0.000 0.564 36 D N 0.561 121.106 120.400 0.241 0.000 2.178 36 D HA -0.030 4.610 4.640 0.000 0.000 0.201 36 D C 0.836 177.210 176.300 0.123 0.000 0.980 36 D CA 1.639 55.729 54.000 0.150 0.000 0.842 36 D CB 0.006 40.870 40.800 0.107 0.000 0.948 36 D HN 0.736 nan 8.370 nan 0.000 0.472 37 S N -1.484 114.313 115.700 0.161 0.000 2.636 37 S HA 0.528 4.998 4.470 0.000 0.000 0.266 37 S C -1.455 173.260 174.600 0.192 0.000 1.147 37 S CA -1.096 57.180 58.200 0.126 0.000 0.815 37 S CB 1.650 64.903 63.200 0.089 0.000 1.119 37 S HN 0.252 nan 8.310 nan 0.000 0.470 38 Y N -2.233 118.096 120.300 0.049 0.000 2.713 38 Y HA 0.807 5.357 4.550 0.000 0.000 0.335 38 Y C -2.136 173.745 175.900 -0.033 0.000 1.222 38 Y CA -1.386 56.661 58.100 -0.088 0.000 1.061 38 Y CB 0.813 39.205 38.460 -0.113 0.000 1.314 38 Y HN 0.670 nan 8.280 nan 0.000 0.453 39 V N 2.663 122.671 119.914 0.156 0.000 2.462 39 V HA 0.256 4.376 4.120 0.000 0.000 0.288 39 V C -1.124 175.063 176.094 0.155 0.000 1.020 39 V CA -0.911 61.455 62.300 0.109 0.000 0.857 39 V CB 1.286 33.147 31.823 0.063 0.000 1.013 39 V HN 0.784 nan 8.190 nan 0.000 0.431 40 D N 4.197 124.717 120.400 0.199 0.000 2.493 40 D HA 0.164 4.804 4.640 0.000 0.000 0.240 40 D C 0.787 177.132 176.300 0.074 0.000 1.142 40 D CA 0.345 54.418 54.000 0.122 0.000 0.872 40 D CB 2.001 42.873 40.800 0.121 0.000 1.173 40 D HN 0.355 nan 8.370 nan 0.000 0.467 41 L N 0.852 122.107 121.223 0.054 0.000 2.347 41 L HA 0.345 4.685 4.340 0.000 0.000 0.196 41 L C 0.910 177.820 176.870 0.066 0.000 1.072 41 L CA 0.372 55.243 54.840 0.052 0.000 0.817 41 L CB 0.046 42.131 42.059 0.042 0.000 1.029 41 L HN 0.440 nan 8.230 nan 0.000 0.478 42 A N -1.489 121.379 122.820 0.080 0.000 2.566 42 A HA 0.532 4.852 4.320 0.000 0.000 0.290 42 A C -2.157 175.547 177.584 0.199 0.000 1.071 42 A CA -0.305 51.805 52.037 0.122 0.000 0.658 42 A CB 1.043 20.108 19.000 0.107 0.000 1.285 42 A HN 0.128 nan 8.150 nan 0.000 0.427 43 Y N 1.693 122.022 120.300 0.048 0.000 2.294 43 Y HA 0.472 5.022 4.550 0.000 0.000 0.329 43 Y C -0.988 174.947 175.900 0.059 0.000 1.135 43 Y CA -0.532 57.598 58.100 0.050 0.000 1.213 43 Y CB 1.046 39.521 38.460 0.025 0.000 1.141 43 Y HN 0.865 nan 8.280 nan 0.000 0.446 44 N N 6.281 125.126 118.700 0.241 0.000 2.295 44 N HA 0.480 5.221 4.740 0.000 0.000 0.293 44 N C -0.460 175.104 175.510 0.090 0.000 1.040 44 N CA -0.140 52.956 53.050 0.077 0.000 0.840 44 N CB 1.619 40.193 38.487 0.144 0.000 1.468 44 N HN 0.934 nan 8.380 nan 0.000 0.478 45 R N 0.215 120.669 120.500 -0.076 0.000 3.835 45 R HA -0.234 4.106 4.340 0.000 0.000 0.455 45 R C 0.548 176.753 176.300 -0.160 0.000 0.241 45 R CA 2.134 58.175 56.100 -0.100 0.000 1.439 45 R CB -0.930 29.381 30.300 0.019 0.000 0.987 45 R HN 0.783 nan 8.270 nan 0.000 0.570 46 E N 1.641 121.643 120.200 -0.329 0.000 2.437 46 E HA -0.012 4.338 4.350 0.000 0.000 0.189 46 E C -0.420 176.020 176.600 -0.268 0.000 1.054 46 E CA 0.623 56.855 56.400 -0.280 0.000 0.874 46 E CB 0.130 29.603 29.700 -0.378 0.000 1.011 46 E HN 0.501 nan 8.360 nan 0.000 0.474 47 Y N 1.869 122.292 120.300 0.206 0.000 2.504 47 Y HA 0.322 4.873 4.550 0.000 0.000 0.339 47 Y C 0.263 176.305 175.900 0.236 0.000 0.974 47 Y CA -0.827 57.378 58.100 0.175 0.000 1.232 47 Y CB 1.024 39.566 38.460 0.137 0.000 1.108 47 Y HN -0.152 nan 8.280 nan 0.000 0.509 48 K N 2.493 123.014 120.400 0.201 0.000 2.307 48 K HA 0.567 4.887 4.320 0.000 0.000 0.263 48 K C -1.008 175.596 176.600 0.007 0.000 0.973 48 K CA -0.386 55.900 56.287 -0.001 0.000 0.846 48 K CB 0.861 33.091 32.500 -0.449 0.000 1.100 48 K HN 0.507 nan 8.250 nan 0.000 0.438 49 S N 2.341 118.063 115.700 0.036 0.000 2.472 49 S HA 0.587 5.057 4.470 0.000 0.000 0.303 49 S C -1.191 173.405 174.600 -0.006 0.000 1.099 49 S CA -0.762 57.454 58.200 0.027 0.000 1.077 49 S CB 1.827 65.063 63.200 0.061 0.000 1.031 49 S HN 0.385 nan 8.310 nan 0.000 0.487 50 V N 2.231 122.128 119.914 -0.027 0.000 2.851 50 V HA 0.356 4.476 4.120 0.000 0.000 0.307 50 V C -0.460 175.600 176.094 -0.056 0.000 1.129 50 V CA -0.816 61.460 62.300 -0.040 0.000 0.932 50 V CB 2.087 33.846 31.823 -0.108 0.000 1.024 50 V HN 0.916 nan 8.190 nan 0.000 0.426 51 E N 2.786 122.945 120.200 -0.070 0.000 2.229 51 E HA 0.373 4.723 4.350 0.000 0.000 0.283 51 E C -1.026 175.357 176.600 -0.362 0.000 1.030 51 E CA -0.344 55.948 56.400 -0.179 0.000 0.836 51 E CB 0.941 30.542 29.700 -0.165 0.000 1.068 51 E HN 0.773 nan 8.360 nan 0.000 0.401 52 C N 4.467 123.474 119.300 -0.488 0.000 2.358 52 C HA 0.425 4.886 4.460 0.000 0.000 0.342 52 C C -0.562 173.917 174.990 -0.851 0.000 1.234 52 C CA -0.777 57.861 59.018 -0.633 0.000 1.969 52 C CB 0.356 27.687 27.740 -0.681 0.000 2.346 52 C HN 0.706 nan 8.230 nan 0.000 0.525 53 H N 1.922 120.835 119.070 -0.261 0.000 2.762 53 H HA 0.408 4.964 4.556 0.000 0.000 0.310 53 H C -1.250 174.056 175.328 -0.036 0.000 1.004 53 H CA -0.124 55.826 56.048 -0.165 0.000 1.267 53 H CB 0.975 30.695 29.762 -0.070 0.000 1.437 53 H HN 0.737 nan 8.280 nan 0.000 0.498 54 Y N 1.974 122.219 120.300 -0.092 0.000 2.457 54 Y HA 0.179 4.729 4.550 0.000 0.000 0.343 54 Y C 0.142 176.110 175.900 0.113 0.000 0.994 54 Y CA -1.164 56.957 58.100 0.035 0.000 1.031 54 Y CB 1.096 39.616 38.460 0.100 0.000 1.246 54 Y HN 0.583 nan 8.280 nan 0.000 0.449 55 K N 4.396 124.550 120.400 -0.411 0.000 3.156 55 K HA -0.223 4.097 4.320 0.000 0.000 0.266 55 K C 0.788 177.338 176.600 -0.083 0.000 0.966 55 K CA 1.059 57.158 56.287 -0.314 0.000 0.719 55 K CB -1.662 30.602 32.500 -0.393 0.000 1.333 55 K HN 1.401 nan 8.250 nan 0.000 0.468 56 G N -0.166 108.611 108.800 -0.038 0.000 2.203 56 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 56 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 56 G C -0.133 174.797 174.900 0.050 0.000 1.012 56 G CA 0.994 46.093 45.100 -0.002 0.000 0.749 56 G HN 0.420 nan 8.290 nan 0.000 0.512 57 Q N -0.685 119.179 119.800 0.106 0.000 2.394 57 Q HA 0.701 5.041 4.340 0.000 0.000 0.273 57 Q C -0.316 175.796 176.000 0.186 0.000 1.089 57 Q CA -0.808 55.103 55.803 0.180 0.000 0.812 57 Q CB 1.267 30.164 28.738 0.265 0.000 1.353 57 Q HN 0.261 nan 8.270 nan 0.000 0.438 58 K N 2.556 123.076 120.400 0.200 0.000 2.182 58 K HA 0.702 5.023 4.320 0.000 0.000 0.262 58 K C -1.461 175.245 176.600 0.177 0.000 0.957 58 K CA -0.504 55.859 56.287 0.126 0.000 0.842 58 K CB 0.662 33.276 32.500 0.190 0.000 1.099 58 K HN 0.603 nan 8.250 nan 0.000 0.438 59 F N 1.291 121.255 119.950 0.024 0.000 2.725 59 F HA 0.331 4.858 4.527 0.000 0.000 0.311 59 F C -1.817 173.957 175.800 -0.043 0.000 1.121 59 F CA -1.304 56.691 58.000 -0.008 0.000 0.978 59 F CB 0.437 39.438 39.000 0.003 0.000 1.274 59 F HN 0.209 nan 8.300 nan 0.000 0.440 60 L N 1.930 123.285 121.223 0.220 0.000 2.456 60 L HA 0.618 4.958 4.340 0.000 0.000 0.257 60 L C -0.239 176.739 176.870 0.181 0.000 1.162 60 L CA -0.905 54.005 54.840 0.117 0.000 0.808 60 L CB 1.472 43.573 42.059 0.070 0.000 1.136 60 L HN 0.948 nan 8.230 nan 0.000 0.466 61 C N 2.580 121.930 119.300 0.083 0.000 2.383 61 C HA 0.706 5.166 4.460 0.000 0.000 0.330 61 C C -0.442 174.560 174.990 0.021 0.000 1.168 61 C CA -0.330 58.724 59.018 0.060 0.000 1.374 61 C CB 0.369 28.124 27.740 0.025 0.000 2.014 61 C HN 0.526 nan 8.230 nan 0.000 0.439 62 V N 6.098 126.039 119.914 0.045 0.000 2.604 62 V HA 0.644 4.764 4.120 0.000 0.000 0.305 62 V C 0.325 176.448 176.094 0.047 0.000 1.043 62 V CA -0.322 62.017 62.300 0.064 0.000 0.888 62 V CB 2.257 34.151 31.823 0.119 0.000 0.995 62 V HN 0.954 nan 8.190 nan 0.000 0.429 63 S N 1.878 117.595 115.700 0.029 0.000 2.562 63 S HA 0.394 4.865 4.470 0.000 0.000 0.275 63 S C 0.471 175.133 174.600 0.103 0.000 1.281 63 S CA -0.448 57.721 58.200 -0.052 0.000 1.045 63 S CB 0.454 63.605 63.200 -0.083 0.000 0.962 63 S HN 1.021 nan 8.310 nan 0.000 0.503 64 H N 0.447 119.602 119.070 0.142 0.000 2.893 64 H HA 0.445 5.001 4.556 0.000 0.000 0.270 64 H C 0.889 176.221 175.328 0.007 0.000 1.095 64 H CA -0.486 55.653 56.048 0.152 0.000 1.186 64 H CB -0.329 29.475 29.762 0.069 0.000 1.562 64 H HN 1.062 nan 8.280 nan 0.000 0.536 65 G N 1.252 110.109 108.800 0.095 0.000 2.855 65 G HA2 -0.257 3.703 3.960 0.000 0.000 0.352 65 G HA3 -0.257 3.703 3.960 0.000 0.000 0.352 65 G C -0.666 174.324 174.900 0.149 0.000 1.415 65 G CA -0.265 44.848 45.100 0.022 0.000 0.871 65 G HN 0.277 nan 8.290 nan 0.000 0.543 66 V N 1.558 121.498 119.914 0.044 0.000 2.465 66 V HA 0.749 4.869 4.120 0.000 0.000 0.279 66 V C 1.157 177.262 176.094 0.018 0.000 1.045 66 V CA 1.261 63.589 62.300 0.047 0.000 0.938 66 V CB 0.424 32.243 31.823 -0.006 0.000 0.986 66 V HN 2.746 nan 8.190 nan 0.000 0.467 67 G N 3.556 112.368 108.800 0.021 0.000 2.770 67 G HA2 -0.044 3.917 3.960 0.000 0.000 0.686 67 G HA3 -0.044 3.917 3.960 0.000 0.000 0.686 67 G C 0.444 175.316 174.900 -0.048 0.000 1.180 67 G CA -0.079 45.020 45.100 -0.001 0.000 0.767 67 G HN 1.188 nan 8.290 nan 0.000 0.646 68 S N 0.434 116.116 115.700 -0.030 0.000 2.382 68 S HA 0.111 4.581 4.470 0.000 0.000 0.228 68 S C 2.685 177.235 174.600 -0.084 0.000 1.027 68 S CA 1.969 60.139 58.200 -0.051 0.000 0.991 68 S CB -0.241 62.962 63.200 0.005 0.000 0.823 68 S HN 2.204 nan 8.310 nan 0.000 0.469 69 A N 1.899 124.687 122.820 -0.053 0.000 1.930 69 A HA 0.291 4.611 4.320 0.000 0.000 0.217 69 A C 2.373 179.903 177.584 -0.090 0.000 1.175 69 A CA 1.384 53.386 52.037 -0.058 0.000 0.627 69 A CB -1.624 17.360 19.000 -0.026 0.000 0.815 69 A HN 0.627 nan 8.150 nan 0.000 0.443 70 G N -0.353 108.403 108.800 -0.073 0.000 2.402 70 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 70 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 70 G C 1.760 176.608 174.900 -0.086 0.000 1.162 70 G CA 1.504 46.584 45.100 -0.033 0.000 0.777 70 G HN 0.946 nan 8.290 nan 0.000 0.539 71 C N 0.131 119.264 119.300 -0.278 0.000 2.446 71 C HA 0.514 4.974 4.460 0.000 0.000 0.279 71 C C 3.146 177.498 174.990 -1.064 0.000 1.366 71 C CA 0.619 59.198 59.018 -0.732 0.000 1.763 71 C CB -0.924 26.169 27.740 -1.078 0.000 1.929 71 C HN 0.468 nan 8.230 nan 0.000 0.509 72 A N 1.401 123.900 122.820 -0.534 0.000 1.930 72 A HA 0.021 4.341 4.320 0.000 0.000 0.217 72 A C 2.414 179.855 177.584 -0.239 0.000 1.175 72 A CA 2.104 53.968 52.037 -0.288 0.000 0.627 72 A CB -0.877 18.052 19.000 -0.119 0.000 0.815 72 A HN 0.507 nan 8.150 nan 0.000 0.443 73 V N -0.868 118.883 119.914 -0.272 0.000 2.392 73 V HA -0.321 3.800 4.120 0.000 0.000 0.249 73 V C 2.696 178.586 176.094 -0.340 0.000 1.059 73 V CA 1.965 64.075 62.300 -0.317 0.000 1.051 73 V CB -1.168 30.372 31.823 -0.471 0.000 0.658 73 V HN 0.831 nan 8.190 nan 0.000 0.455 74 C N -0.139 118.929 119.300 -0.385 0.000 2.462 74 C HA -0.142 4.318 4.460 0.000 0.000 0.278 74 C C 2.599 177.598 174.990 0.015 0.000 1.253 74 C CA 0.918 59.767 59.018 -0.281 0.000 1.713 74 C CB -1.193 26.451 27.740 -0.160 0.000 2.049 74 C HN 0.580 nan 8.230 nan 0.000 0.477 75 F N 0.844 120.768 119.950 -0.043 0.000 2.171 75 F HA -0.106 4.421 4.527 0.000 0.000 0.300 75 F C 2.744 178.519 175.800 -0.041 0.000 1.090 75 F CA 1.111 59.093 58.000 -0.030 0.000 1.293 75 F CB -0.449 38.532 39.000 -0.031 0.000 1.013 75 F HN 0.295 nan 8.300 nan 0.000 0.486 76 E N 0.837 121.106 120.200 0.115 0.000 2.047 76 E HA -0.181 4.170 4.350 0.000 0.000 0.191 76 E C 1.943 178.556 176.600 0.021 0.000 0.987 76 E CA 1.099 57.525 56.400 0.044 0.000 0.799 76 E CB -0.417 29.281 29.700 -0.004 0.000 0.752 76 E HN 0.564 nan 8.360 nan 0.000 0.449 77 E N 0.559 120.755 120.200 -0.007 0.000 2.153 77 E HA -0.125 4.226 4.350 0.000 0.000 0.194 77 E C 2.309 178.918 176.600 0.016 0.000 0.988 77 E CA 0.548 56.944 56.400 -0.007 0.000 0.811 77 E CB -0.044 29.634 29.700 -0.038 0.000 0.746 77 E HN 0.190 nan 8.360 nan 0.000 0.466 78 L N 0.043 121.291 121.223 0.040 0.000 2.044 78 L HA -0.160 4.180 4.340 0.000 0.000 0.205 78 L C 2.559 179.446 176.870 0.029 0.000 1.075 78 L CA 0.690 55.557 54.840 0.045 0.000 0.747 78 L CB -0.226 41.882 42.059 0.081 0.000 0.903 78 L HN 0.272 nan 8.230 nan 0.000 0.435 79 C N -0.568 118.754 119.300 0.036 0.000 2.440 79 C HA -0.138 4.322 4.460 0.000 0.000 0.278 79 C C 2.545 177.543 174.990 0.014 0.000 1.295 79 C CA 0.526 59.555 59.018 0.018 0.000 1.738 79 C CB -0.747 27.007 27.740 0.024 0.000 1.987 79 C HN 0.512 nan 8.230 nan 0.000 0.492 80 Q N 0.361 120.171 119.800 0.016 0.000 2.444 80 Q HA 0.077 4.417 4.340 0.000 0.000 0.206 80 Q C 0.408 176.415 176.000 0.011 0.000 0.948 80 Q CA 0.449 56.259 55.803 0.011 0.000 0.946 80 Q CB 0.016 28.759 28.738 0.009 0.000 1.027 80 Q HN 0.681 nan 8.270 nan 0.000 0.513 81 N N -1.042 117.665 118.700 0.012 0.000 2.377 81 N HA 0.147 4.887 4.740 0.000 0.000 0.259 81 N C 0.343 175.859 175.510 0.011 0.000 1.332 81 N CA 0.652 53.709 53.050 0.012 0.000 0.877 81 N CB 1.908 40.403 38.487 0.013 0.000 1.299 81 N HN 0.302 nan 8.380 nan 0.000 0.501 82 G N 0.425 109.229 108.800 0.007 0.000 2.428 82 G HA2 -0.183 3.778 3.960 0.000 0.000 0.199 82 G HA3 -0.183 3.778 3.960 0.000 0.000 0.199 82 G C 0.267 175.154 174.900 -0.020 0.000 1.005 82 G CA -0.113 44.988 45.100 0.002 0.000 0.671 82 G HN 0.480 nan 8.290 nan 0.000 0.485 83 A N 0.677 123.482 122.820 -0.026 0.000 2.546 83 A HA 0.562 4.882 4.320 0.000 0.000 0.243 83 A C 1.322 178.856 177.584 -0.083 0.000 1.063 83 A CA 1.197 53.197 52.037 -0.060 0.000 0.757 83 A CB 0.395 19.371 19.000 -0.040 0.000 0.991 83 A HN 0.214 nan 8.150 nan 0.000 0.503 84 K N 1.119 121.418 120.400 -0.169 0.000 2.399 84 K HA 0.251 4.571 4.320 0.000 0.000 0.196 84 K C -0.331 176.172 176.600 -0.162 0.000 1.117 84 K CA 0.670 56.856 56.287 -0.167 0.000 0.965 84 K CB 0.642 32.951 32.500 -0.318 0.000 0.983 84 K HN 0.483 nan 8.250 nan 0.000 0.531 85 V N 2.171 121.951 119.914 -0.222 0.000 2.686 85 V HA 0.483 4.603 4.120 0.000 0.000 0.306 85 V C -0.741 175.266 176.094 -0.144 0.000 1.065 85 V CA -0.779 61.427 62.300 -0.158 0.000 0.894 85 V CB 2.532 34.253 31.823 -0.170 0.000 1.004 85 V HN -0.018 nan 8.190 nan 0.000 0.424 86 I N 5.396 125.886 120.570 -0.134 0.000 2.512 86 I HA 0.532 4.702 4.170 0.000 0.000 0.287 86 I C -1.057 174.969 176.117 -0.152 0.000 1.069 86 I CA -0.318 60.892 61.300 -0.151 0.000 1.056 86 I CB 2.159 40.034 38.000 -0.208 0.000 1.229 86 I HN 0.437 nan 8.210 nan 0.000 0.429 87 I N 5.859 126.352 120.570 -0.129 0.000 2.406 87 I HA 0.440 4.611 4.170 0.000 0.000 0.290 87 I C -0.051 176.024 176.117 -0.070 0.000 0.999 87 I CA -0.636 60.601 61.300 -0.106 0.000 1.124 87 I CB 1.993 39.924 38.000 -0.114 0.000 1.289 87 I HN 0.545 nan 8.210 nan 0.000 0.441 88 R N 5.232 125.707 120.500 -0.041 0.000 2.404 88 R HA 0.795 5.135 4.340 0.000 0.000 0.291 88 R C -1.017 175.302 176.300 0.032 0.000 1.025 88 R CA -0.351 55.776 56.100 0.046 0.000 0.991 88 R CB 1.420 31.782 30.300 0.103 0.000 1.053 88 R HN 0.750 nan 8.270 nan 0.000 0.479 89 A N 2.792 125.636 122.820 0.039 0.000 2.385 89 A HA 0.677 4.997 4.320 0.000 0.000 0.290 89 A C -0.732 176.867 177.584 0.026 0.000 1.094 89 A CA -0.208 51.836 52.037 0.011 0.000 0.729 89 A CB 1.618 20.602 19.000 -0.027 0.000 1.194 89 A HN 0.921 nan 8.150 nan 0.000 0.442 90 G N 0.314 109.139 108.800 0.042 0.000 2.706 90 G HA2 0.710 4.670 3.960 0.000 0.000 0.307 90 G HA3 0.710 4.670 3.960 0.000 0.000 0.307 90 G C -0.270 174.658 174.900 0.046 0.000 1.307 90 G CA 0.253 45.383 45.100 0.050 0.000 0.790 90 G HN 1.503 nan 8.290 nan 0.000 0.503 91 S N -2.124 113.611 115.700 0.060 0.000 2.747 91 S HA 0.831 5.302 4.470 0.000 0.000 0.300 91 S C 0.094 174.744 174.600 0.084 0.000 1.121 91 S CA -0.011 58.223 58.200 0.058 0.000 0.995 91 S CB 1.051 64.282 63.200 0.051 0.000 1.113 91 S HN 2.211 nan 8.310 nan 0.000 0.547 92 C N -1.651 117.698 119.300 0.082 0.000 3.259 92 C HA 0.921 5.381 4.460 0.000 0.000 0.344 92 C C 0.223 175.265 174.990 0.086 0.000 1.401 92 C CA -0.358 58.711 59.018 0.085 0.000 1.219 92 C CB 0.665 28.433 27.740 0.048 0.000 1.521 92 C HN 1.273 nan 8.230 nan 0.000 0.455 93 G N 0.276 109.111 108.800 0.058 0.000 2.461 93 G HA2 0.634 4.594 3.960 0.000 0.000 0.329 93 G HA3 0.634 4.594 3.960 0.000 0.000 0.329 93 G C -0.630 174.226 174.900 -0.073 0.000 1.170 93 G CA 0.011 45.130 45.100 0.032 0.000 0.935 93 G HN 1.474 nan 8.290 nan 0.000 0.492 94 S N -0.501 115.134 115.700 -0.108 0.000 2.541 94 S HA 0.399 4.869 4.470 0.000 0.000 0.283 94 S C 0.794 175.260 174.600 -0.224 0.000 1.196 94 S CA -0.780 57.337 58.200 -0.138 0.000 1.062 94 S CB 0.844 63.980 63.200 -0.107 0.000 1.009 94 S HN 0.398 nan 8.310 nan 0.000 0.502 95 L N 3.114 124.248 121.223 -0.147 0.000 2.766 95 L HA 0.350 4.691 4.340 0.000 0.000 0.242 95 L C 0.196 177.133 176.870 0.113 0.000 1.136 95 L CA -0.016 54.786 54.840 -0.064 0.000 0.933 95 L CB 0.196 42.253 42.059 -0.002 0.000 1.241 95 L HN 0.549 nan 8.230 nan 0.000 0.522 96 Q N 0.564 120.369 119.800 0.009 0.000 3.075 96 Q HA 0.226 4.566 4.340 0.000 0.000 0.318 96 Q C -1.909 174.077 176.000 -0.024 0.000 0.907 96 Q CA -1.416 54.389 55.803 0.003 0.000 0.882 96 Q CB 1.110 29.810 28.738 -0.063 0.000 1.386 96 Q HN 0.052 nan 8.270 nan 0.000 0.408 97 P HA -0.138 nan 4.420 nan 0.000 0.226 97 P C 0.116 177.423 177.300 0.012 0.000 1.146 97 P CA 1.009 64.124 63.100 0.025 0.000 0.773 97 P CB 0.549 32.298 31.700 0.081 0.000 0.772 98 D N -1.244 119.161 120.400 0.009 0.000 2.348 98 D HA 0.030 4.671 4.640 0.000 0.000 0.211 98 D C 1.626 177.930 176.300 0.006 0.000 0.998 98 D CA 0.389 54.396 54.000 0.012 0.000 0.873 98 D CB 0.165 40.974 40.800 0.014 0.000 0.925 98 D HN 0.215 nan 8.370 nan 0.000 0.524 99 L N -0.658 120.543 121.223 -0.036 0.000 2.664 99 L HA 0.331 4.671 4.340 0.000 0.000 0.198 99 L C -0.123 176.622 176.870 -0.208 0.000 1.057 99 L CA 0.341 55.147 54.840 -0.056 0.000 0.871 99 L CB 0.626 42.648 42.059 -0.061 0.000 1.364 99 L HN -0.265 nan 8.230 nan 0.000 0.483 100 I N 1.349 121.690 120.570 -0.381 0.000 2.315 100 I HA 0.285 4.455 4.170 0.000 0.000 0.291 100 I C -0.491 175.509 176.117 -0.195 0.000 1.006 100 I CA -0.461 60.513 61.300 -0.544 0.000 1.265 100 I CB 1.113 38.701 38.000 -0.687 0.000 1.387 100 I HN 0.053 nan 8.210 nan 0.000 0.475 101 K N 4.785 125.138 120.400 -0.078 0.000 2.313 101 K HA 0.583 4.904 4.320 0.000 0.000 0.235 101 K C -0.537 176.071 176.600 0.013 0.000 1.035 101 K CA -0.987 55.296 56.287 -0.007 0.000 0.868 101 K CB 0.912 33.432 32.500 0.033 0.000 1.232 101 K HN 0.307 nan 8.250 nan 0.000 0.459 102 R N 0.120 120.631 120.500 0.019 0.000 2.583 102 R HA 0.185 4.525 4.340 0.000 0.000 0.274 102 R C 0.994 177.306 176.300 0.019 0.000 0.998 102 R CA 1.627 57.733 56.100 0.011 0.000 1.081 102 R CB -0.344 29.956 30.300 0.002 0.000 0.940 102 R HN 0.878 nan 8.270 nan 0.000 0.413 103 G N 1.417 110.224 108.800 0.011 0.000 2.241 103 G HA2 -0.262 3.699 3.960 0.000 0.000 0.244 103 G HA3 -0.262 3.699 3.960 0.000 0.000 0.244 103 G C -0.220 174.706 174.900 0.044 0.000 0.998 103 G CA 0.121 45.232 45.100 0.019 0.000 0.621 103 G HN 0.614 nan 8.290 nan 0.000 0.519 104 D N 0.656 121.103 120.400 0.079 0.000 2.372 104 D HA 0.521 5.162 4.640 0.000 0.000 0.243 104 D C 0.888 177.270 176.300 0.137 0.000 1.121 104 D CA 0.236 54.332 54.000 0.160 0.000 0.898 104 D CB 1.000 41.971 40.800 0.285 0.000 1.202 104 D HN 0.385 nan 8.370 nan 0.000 0.428 105 I N 0.783 121.450 120.570 0.161 0.000 2.460 105 I HA 0.290 4.460 4.170 0.000 0.000 0.298 105 I C -0.211 176.015 176.117 0.181 0.000 0.989 105 I CA -0.709 60.656 61.300 0.109 0.000 1.173 105 I CB 1.904 39.924 38.000 0.033 0.000 1.338 105 I HN 0.201 nan 8.210 nan 0.000 0.456 106 C N 7.369 126.746 119.300 0.130 0.000 2.482 106 C HA 0.589 5.049 4.460 0.000 0.000 0.317 106 C C -0.460 174.585 174.990 0.092 0.000 1.197 106 C CA -0.498 58.611 59.018 0.151 0.000 1.432 106 C CB 0.485 28.307 27.740 0.137 0.000 2.062 106 C HN 0.664 nan 8.230 nan 0.000 0.471 107 I N 5.614 126.238 120.570 0.090 0.000 2.312 107 I HA 0.332 4.503 4.170 0.000 0.000 0.290 107 I C -0.035 176.204 176.117 0.204 0.000 1.008 107 I CA -0.091 61.255 61.300 0.076 0.000 1.226 107 I CB 0.792 38.757 38.000 -0.059 0.000 1.371 107 I HN 0.574 nan 8.210 nan 0.000 0.468 108 C N 5.297 124.701 119.300 0.173 0.000 2.341 108 C HA 0.245 4.706 4.460 0.000 0.000 0.338 108 C C 1.573 176.646 174.990 0.139 0.000 1.257 108 C CA -0.709 58.401 59.018 0.153 0.000 1.883 108 C CB 0.655 28.437 27.740 0.069 0.000 2.334 108 C HN 0.811 nan 8.230 nan 0.000 0.524 109 N N 1.200 119.899 118.700 -0.001 0.000 2.282 109 N HA 0.230 4.970 4.740 0.000 0.000 0.185 109 N C -0.112 175.321 175.510 -0.129 0.000 1.099 109 N CA 0.223 53.157 53.050 -0.194 0.000 0.878 109 N CB 0.553 38.649 38.487 -0.650 0.000 0.993 109 N HN 0.755 nan 8.380 nan 0.000 0.481 110 A N -0.460 122.311 122.820 -0.082 0.000 2.610 110 A HA 0.834 5.154 4.320 0.000 0.000 0.291 110 A C -1.727 175.820 177.584 -0.062 0.000 1.086 110 A CA -0.254 51.737 52.037 -0.077 0.000 0.677 110 A CB 1.222 20.166 19.000 -0.095 0.000 1.278 110 A HN 0.422 nan 8.150 nan 0.000 0.414 111 A N -0.210 122.570 122.820 -0.067 0.000 2.556 111 A HA 0.732 5.052 4.320 0.000 0.000 0.294 111 A C -1.058 176.463 177.584 -0.105 0.000 1.091 111 A CA -0.472 51.519 52.037 -0.077 0.000 0.704 111 A CB 1.122 20.094 19.000 -0.047 0.000 1.300 111 A HN 1.587 nan 8.150 nan 0.000 0.406 112 V N 1.562 121.377 119.914 -0.165 0.000 2.461 112 V HA 0.235 4.355 4.120 0.000 0.000 0.275 112 V C 0.752 176.788 176.094 -0.097 0.000 1.047 112 V CA -0.140 62.025 62.300 -0.225 0.000 0.955 112 V CB 0.905 32.397 31.823 -0.552 0.000 0.988 112 V HN 0.817 nan 8.190 nan 0.000 0.471 113 R N 2.939 123.429 120.500 -0.017 0.000 4.680 113 R HA 0.109 4.449 4.340 0.000 0.000 0.222 113 R C 0.562 176.974 176.300 0.185 0.000 1.803 113 R CA -0.030 56.109 56.100 0.065 0.000 1.560 113 R CB -0.127 30.182 30.300 0.016 0.000 1.412 113 R HN 0.724 nan 8.270 nan 0.000 0.815 114 E N 2.478 122.744 120.200 0.111 0.000 2.392 114 E HA -0.044 4.306 4.350 0.000 0.000 0.307 114 E C -0.453 176.217 176.600 0.116 0.000 1.505 114 E CA -0.252 56.227 56.400 0.131 0.000 1.716 114 E CB -0.030 29.743 29.700 0.122 0.000 1.450 114 E HN 0.365 nan 8.360 nan 0.000 0.484 115 D N -0.330 120.167 120.400 0.160 0.000 2.801 115 D HA 0.204 4.845 4.640 0.000 0.000 0.277 115 D C 0.543 176.948 176.300 0.175 0.000 1.125 115 D CA -0.715 53.363 54.000 0.130 0.000 1.102 115 D CB 0.850 41.715 40.800 0.108 0.000 1.400 115 D HN 0.075 nan 8.370 nan 0.000 0.601 116 R N -0.722 119.860 120.500 0.136 0.000 2.350 116 R HA 0.273 4.614 4.340 0.000 0.000 0.199 116 R C 1.761 178.146 176.300 0.142 0.000 0.876 116 R CA 0.897 57.077 56.100 0.132 0.000 1.062 116 R CB -0.656 29.675 30.300 0.051 0.000 1.263 116 R HN 0.287 nan 8.270 nan 0.000 0.641 117 V N 1.395 121.359 119.914 0.084 0.000 2.282 117 V HA -0.277 3.843 4.120 0.000 0.000 0.249 117 V C 2.196 178.309 176.094 0.033 0.000 1.057 117 V CA 2.281 64.607 62.300 0.043 0.000 1.032 117 V CB -1.021 30.811 31.823 0.015 0.000 0.645 117 V HN 0.551 nan 8.190 nan 0.000 0.447 118 S N 0.076 115.794 115.700 0.030 0.000 2.399 118 S HA -0.287 4.183 4.470 0.000 0.000 0.231 118 S C 1.805 176.336 174.600 -0.116 0.000 1.022 118 S CA 1.946 60.113 58.200 -0.054 0.000 0.983 118 S CB -0.772 62.376 63.200 -0.088 0.000 0.803 118 S HN 0.735 nan 8.310 nan 0.000 0.480 119 H N 1.073 120.142 119.070 -0.001 0.000 2.495 119 H HA 0.306 4.863 4.556 0.000 0.000 0.287 119 H C 1.570 176.874 175.328 -0.041 0.000 1.033 119 H CA 1.204 57.248 56.048 -0.007 0.000 1.307 119 H CB -0.194 29.578 29.762 0.018 0.000 1.401 119 H HN 0.337 nan 8.280 nan 0.000 0.555 120 L N -0.302 120.960 121.223 0.064 0.000 2.591 120 L HA -0.006 4.334 4.340 0.000 0.000 0.228 120 L C 0.838 177.678 176.870 -0.050 0.000 1.133 120 L CA 0.008 54.853 54.840 0.008 0.000 0.880 120 L CB 0.273 42.341 42.059 0.014 0.000 1.033 120 L HN 0.242 nan 8.230 nan 0.000 0.450 121 L N -0.965 120.209 121.223 -0.080 0.000 2.500 121 L HA 0.384 4.724 4.340 0.000 0.000 0.219 121 L C 0.042 176.783 176.870 -0.215 0.000 1.057 121 L CA 0.652 55.417 54.840 -0.125 0.000 0.854 121 L CB 0.671 42.668 42.059 -0.104 0.000 1.078 121 L HN 0.037 nan 8.230 nan 0.000 0.480 122 I N -2.206 118.215 120.570 -0.249 0.000 2.908 122 I HA 0.277 4.447 4.170 0.000 0.000 0.300 122 I C -0.566 175.394 176.117 -0.261 0.000 1.385 122 I CA -0.629 60.454 61.300 -0.361 0.000 1.004 122 I CB 1.297 39.002 38.000 -0.492 0.000 1.309 122 I HN 0.040 nan 8.210 nan 0.000 0.449 123 H N 4.605 123.647 119.070 -0.046 0.000 3.092 123 H HA 0.060 4.616 4.556 0.000 0.000 0.332 123 H C 1.210 176.573 175.328 0.059 0.000 1.029 123 H CA 1.102 57.173 56.048 0.037 0.000 1.376 123 H CB 0.477 30.270 29.762 0.053 0.000 1.329 123 H HN 0.886 nan 8.280 nan 0.000 0.598 124 G N 2.684 111.636 108.800 0.253 0.000 2.485 124 G HA2 -0.265 3.695 3.960 0.000 0.000 0.221 124 G HA3 -0.265 3.695 3.960 0.000 0.000 0.221 124 G C 1.117 176.117 174.900 0.166 0.000 1.115 124 G CA 0.618 45.841 45.100 0.205 0.000 0.751 124 G HN 0.561 nan 8.290 nan 0.000 0.567 125 D N -0.415 120.096 120.400 0.184 0.000 2.263 125 D HA -0.038 4.602 4.640 0.000 0.000 0.208 125 D C 0.755 177.140 176.300 0.142 0.000 0.971 125 D CA 0.019 54.102 54.000 0.138 0.000 0.867 125 D CB -0.151 40.716 40.800 0.112 0.000 0.929 125 D HN 0.280 nan 8.370 nan 0.000 0.492 126 F N 2.748 122.712 119.950 0.023 0.000 2.529 126 F HA 0.142 4.670 4.527 0.000 0.000 0.365 126 F C -1.775 174.007 175.800 -0.030 0.000 1.102 126 F CA -1.774 56.224 58.000 -0.003 0.000 1.271 126 F CB 0.511 39.505 39.000 -0.010 0.000 1.120 126 F HN -0.153 nan 8.300 nan 0.000 0.579 127 P HA 0.262 nan 4.420 nan 0.000 0.282 127 P C -1.734 175.475 177.300 -0.151 0.000 1.249 127 P CA -0.598 62.355 63.100 -0.246 0.000 0.806 127 P CB 1.450 32.972 31.700 -0.297 0.000 0.984 128 A N 2.828 125.608 122.820 -0.067 0.000 2.621 128 A HA 0.462 4.782 4.320 0.000 0.000 0.329 128 A C -0.354 177.194 177.584 -0.060 0.000 1.458 128 A CA -0.569 51.453 52.037 -0.025 0.000 1.052 128 A CB -0.273 18.716 19.000 -0.018 0.000 1.142 128 A HN 0.435 nan 8.150 nan 0.000 0.523 129 V N 2.894 122.768 119.914 -0.067 0.000 2.656 129 V HA 0.823 4.944 4.120 0.000 0.000 0.307 129 V C 0.625 176.691 176.094 -0.047 0.000 1.051 129 V CA 0.182 62.435 62.300 -0.077 0.000 0.893 129 V CB 1.814 33.570 31.823 -0.111 0.000 0.999 129 V HN 0.990 nan 8.190 nan 0.000 0.426 130 G N 3.294 112.065 108.800 -0.048 0.000 2.562 130 G HA2 0.269 4.229 3.960 0.000 0.000 0.275 130 G HA3 0.269 4.229 3.960 0.000 0.000 0.275 130 G C -0.428 174.475 174.900 0.003 0.000 1.196 130 G CA -0.360 44.727 45.100 -0.021 0.000 0.908 130 G HN 0.820 nan 8.290 nan 0.000 0.524 131 D N -0.041 120.375 120.400 0.026 0.000 2.351 131 D HA 0.003 4.643 4.640 0.000 0.000 0.251 131 D C 1.014 177.374 176.300 0.100 0.000 1.137 131 D CA -0.560 53.478 54.000 0.064 0.000 0.879 131 D CB 0.895 41.725 40.800 0.050 0.000 1.181 131 D HN 0.097 nan 8.370 nan 0.000 0.448 132 F N 4.793 124.758 119.950 0.025 0.000 2.069 132 F HA -0.254 4.274 4.527 0.000 0.000 0.298 132 F C 1.576 177.447 175.800 0.120 0.000 1.113 132 F CA 1.702 59.743 58.000 0.067 0.000 1.214 132 F CB -0.055 38.965 39.000 0.033 0.000 0.978 132 F HN 0.359 nan 8.300 nan 0.000 0.474 133 D N 0.554 120.799 120.400 -0.258 0.000 2.116 133 D HA -0.197 4.443 4.640 0.000 0.000 0.193 133 D C 2.577 178.708 176.300 -0.282 0.000 0.998 133 D CA 2.010 55.795 54.000 -0.358 0.000 0.836 133 D CB -0.902 39.866 40.800 -0.053 0.000 0.951 133 D HN 0.318 nan 8.370 nan 0.000 0.449 134 V N 0.619 120.458 119.914 -0.125 0.000 2.287 134 V HA -0.288 3.833 4.120 0.000 0.000 0.248 134 V C 2.273 178.309 176.094 -0.097 0.000 1.053 134 V CA 1.607 63.856 62.300 -0.085 0.000 1.027 134 V CB -0.760 31.042 31.823 -0.034 0.000 0.646 134 V HN 0.175 nan 8.190 nan 0.000 0.447 135 Y N 1.313 121.485 120.300 -0.213 0.000 2.181 135 Y HA -0.274 4.276 4.550 0.001 0.000 0.288 135 Y C 2.293 178.050 175.900 -0.238 0.000 1.146 135 Y CA 2.243 60.235 58.100 -0.180 0.000 1.164 135 Y CB -0.353 38.039 38.460 -0.114 0.000 0.982 135 Y HN 0.405 nan 8.280 nan 0.000 0.515 136 D N -1.282 118.870 120.400 -0.413 0.000 2.123 136 D HA -0.139 4.501 4.640 0.000 0.000 0.200 136 D C 2.019 178.130 176.300 -0.315 0.000 0.976 136 D CA 1.926 55.653 54.000 -0.455 0.000 0.831 136 D CB -0.131 40.236 40.800 -0.722 0.000 0.974 136 D HN 0.349 nan 8.370 nan 0.000 0.469 137 T N 0.137 114.532 114.554 -0.265 0.000 2.759 137 T HA -0.123 4.227 4.350 0.000 0.000 0.269 137 T C 1.997 176.599 174.700 -0.163 0.000 1.042 137 T CA 0.819 62.816 62.100 -0.171 0.000 1.140 137 T CB -0.242 68.548 68.868 -0.129 0.000 0.864 137 T HN 0.147 nan 8.240 nan 0.000 0.455 138 L N 0.947 122.052 121.223 -0.197 0.000 2.056 138 L HA -0.051 4.289 4.340 0.000 0.000 0.207 138 L C 2.622 179.370 176.870 -0.203 0.000 1.078 138 L CA 0.920 55.652 54.840 -0.180 0.000 0.749 138 L CB -0.498 41.454 42.059 -0.177 0.000 0.901 138 L HN 0.194 nan 8.230 nan 0.000 0.433 139 N N 0.187 118.710 118.700 -0.295 0.000 2.188 139 N HA -0.159 4.581 4.740 0.000 0.000 0.184 139 N C 1.757 177.166 175.510 -0.168 0.000 1.018 139 N CA 1.176 54.066 53.050 -0.266 0.000 0.858 139 N CB -0.039 38.228 38.487 -0.366 0.000 0.989 139 N HN 0.378 nan 8.380 nan 0.000 0.426 140 K N 0.255 120.565 120.400 -0.150 0.000 2.103 140 K HA 0.052 4.372 4.320 0.000 0.000 0.204 140 K C 2.216 178.771 176.600 -0.076 0.000 1.052 140 K CA 0.685 56.913 56.287 -0.097 0.000 0.945 140 K CB -0.023 32.427 32.500 -0.083 0.000 0.722 140 K HN 0.145 nan 8.250 nan 0.000 0.443 141 C N 0.692 119.945 119.300 -0.079 0.000 2.425 141 C HA -0.079 4.381 4.460 0.000 0.000 0.277 141 C C 2.868 177.826 174.990 -0.053 0.000 1.280 141 C CA 0.862 59.849 59.018 -0.051 0.000 1.744 141 C CB -0.834 26.879 27.740 -0.045 0.000 1.989 141 C HN 0.536 nan 8.230 nan 0.000 0.491 142 A N 0.054 122.828 122.820 -0.077 0.000 1.877 142 A HA -0.253 4.067 4.320 0.000 0.000 0.216 142 A C 2.074 179.617 177.584 -0.068 0.000 1.186 142 A CA 1.727 53.718 52.037 -0.077 0.000 0.620 142 A CB -0.641 18.299 19.000 -0.100 0.000 0.822 142 A HN 0.740 nan 8.150 nan 0.000 0.443 143 Q N -0.490 119.267 119.800 -0.071 0.000 2.050 143 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 143 Q C 1.975 177.951 176.000 -0.041 0.000 0.980 143 Q CA 1.721 57.489 55.803 -0.058 0.000 0.840 143 Q CB -0.252 28.451 28.738 -0.058 0.000 0.898 143 Q HN 0.770 nan 8.270 nan 0.000 0.424 144 E N 0.385 120.564 120.200 -0.036 0.000 2.209 144 E HA -0.162 4.189 4.350 0.000 0.000 0.196 144 E C 1.511 178.101 176.600 -0.016 0.000 0.993 144 E CA 0.728 57.115 56.400 -0.022 0.000 0.819 144 E CB -0.007 29.683 29.700 -0.017 0.000 0.745 144 E HN 0.346 nan 8.360 nan 0.000 0.477 145 L N 0.695 121.905 121.223 -0.021 0.000 2.592 145 L HA 0.085 4.425 4.340 0.000 0.000 0.227 145 L C -0.050 176.807 176.870 -0.022 0.000 1.127 145 L CA -0.223 54.608 54.840 -0.015 0.000 0.884 145 L CB -0.091 41.958 42.059 -0.017 0.000 1.065 145 L HN 0.076 nan 8.230 nan 0.000 0.457 146 N N -0.109 118.574 118.700 -0.029 0.000 2.735 146 N HA -0.149 4.591 4.740 0.000 0.000 0.248 146 N C -0.458 175.026 175.510 -0.044 0.000 1.083 146 N CA 0.468 53.499 53.050 -0.032 0.000 0.703 146 N CB -1.544 36.933 38.487 -0.017 0.000 1.005 146 N HN 0.054 nan 8.380 nan 0.000 0.550 147 V N 2.072 121.951 119.914 -0.059 0.000 2.304 147 V HA 0.258 4.378 4.120 0.000 0.000 0.269 147 V C -1.509 174.529 176.094 -0.093 0.000 1.036 147 V CA -1.253 61.002 62.300 -0.076 0.000 0.840 147 V CB 1.392 33.166 31.823 -0.083 0.000 1.036 147 V HN 0.032 nan 8.190 nan 0.000 0.466 148 P HA 0.210 nan 4.420 nan 0.000 0.266 148 P C -0.626 176.560 177.300 -0.189 0.000 1.195 148 P CA 0.340 63.344 63.100 -0.159 0.000 0.768 148 P CB 1.446 33.045 31.700 -0.169 0.000 0.838 149 V N -0.122 119.649 119.914 -0.240 0.000 3.114 149 V HA 0.618 4.738 4.120 0.000 0.000 0.308 149 V C -0.730 175.191 176.094 -0.289 0.000 1.168 149 V CA -1.064 61.120 62.300 -0.194 0.000 1.015 149 V CB 1.668 33.437 31.823 -0.089 0.000 1.050 149 V HN 0.238 nan 8.190 nan 0.000 0.433 150 F N 1.105 121.052 119.950 -0.006 0.000 2.411 150 F HA 0.686 5.213 4.527 0.000 0.000 0.324 150 F C 0.691 176.508 175.800 0.028 0.000 1.086 150 F CA -0.426 57.582 58.000 0.014 0.000 1.028 150 F CB 1.532 40.544 39.000 0.019 0.000 1.284 150 F HN 0.584 nan 8.300 nan 0.000 0.501 151 N N -0.181 118.683 118.700 0.274 0.000 2.242 151 N HA 0.721 5.462 4.740 0.000 0.000 0.292 151 N C -0.566 175.066 175.510 0.203 0.000 1.125 151 N CA -0.479 52.712 53.050 0.236 0.000 0.783 151 N CB 2.261 40.904 38.487 0.259 0.000 1.558 151 N HN 0.851 nan 8.380 nan 0.000 0.472 152 G N 0.046 108.946 108.800 0.167 0.000 2.327 152 G HA2 0.226 4.186 3.960 0.000 0.000 0.291 152 G HA3 0.226 4.186 3.960 0.000 0.000 0.291 152 G C -1.591 173.336 174.900 0.045 0.000 1.290 152 G CA -0.826 44.328 45.100 0.090 0.000 0.857 152 G HN 0.386 nan 8.290 nan 0.000 0.520 153 I N 1.111 121.686 120.570 0.008 0.000 2.428 153 I HA 0.488 4.659 4.170 0.000 0.000 0.289 153 I C 0.589 176.687 176.117 -0.032 0.000 1.019 153 I CA -0.394 60.891 61.300 -0.025 0.000 1.351 153 I CB 1.720 39.691 38.000 -0.048 0.000 1.412 153 I HN 0.398 nan 8.210 nan 0.000 0.513 154 S N 5.207 120.882 115.700 -0.042 0.000 2.454 154 S HA 0.471 4.941 4.470 0.000 0.000 0.306 154 S C -0.609 173.940 174.600 -0.085 0.000 1.100 154 S CA -0.647 57.526 58.200 -0.044 0.000 1.087 154 S CB 1.270 64.462 63.200 -0.013 0.000 1.019 154 S HN 0.304 nan 8.310 nan 0.000 0.480 155 V N 5.213 125.069 119.914 -0.096 0.000 2.389 155 V HA 0.299 4.419 4.120 0.000 0.000 0.264 155 V C 0.102 176.160 176.094 -0.060 0.000 1.049 155 V CA -0.273 61.944 62.300 -0.138 0.000 0.932 155 V CB 0.945 32.701 31.823 -0.112 0.000 1.011 155 V HN 0.924 nan 8.190 nan 0.000 0.475 156 S N 4.011 119.682 115.700 -0.048 0.000 2.466 156 S HA 0.320 4.790 4.470 0.000 0.000 0.313 156 S C 0.139 174.754 174.600 0.024 0.000 1.078 156 S CA -0.210 57.991 58.200 0.003 0.000 1.115 156 S CB 0.898 64.106 63.200 0.013 0.000 1.006 156 S HN 0.761 nan 8.310 nan 0.000 0.487 157 S N 1.724 117.447 115.700 0.037 0.000 2.454 157 S HA 0.295 4.765 4.470 0.000 0.000 0.306 157 S C 0.299 174.940 174.600 0.069 0.000 1.100 157 S CA -0.754 57.481 58.200 0.058 0.000 1.087 157 S CB 0.877 64.111 63.200 0.056 0.000 1.019 157 S HN 0.499 nan 8.310 nan 0.000 0.480 158 D N 2.850 123.293 120.400 0.071 0.000 2.348 158 D HA 0.044 4.684 4.640 0.000 0.000 0.216 158 D C 0.382 176.735 176.300 0.089 0.000 0.970 158 D CA 0.827 54.870 54.000 0.073 0.000 0.889 158 D CB 0.014 40.850 40.800 0.062 0.000 0.912 158 D HN 0.536 nan 8.370 nan 0.000 0.524 159 M N 0.304 119.958 119.600 0.090 0.000 2.066 159 M HA 0.145 4.625 4.480 0.000 0.000 0.340 159 M C -0.168 176.199 176.300 0.111 0.000 1.053 159 M CA -0.575 54.789 55.300 0.108 0.000 0.983 159 M CB 1.081 33.733 32.600 0.087 0.000 1.520 159 M HN -0.063 nan 8.290 nan 0.000 0.428 160 Y N 4.923 125.222 120.300 -0.001 0.000 2.301 160 Y HA 0.148 4.698 4.550 0.000 0.000 0.295 160 Y C -0.647 175.198 175.900 -0.091 0.000 1.119 160 Y CA 0.996 59.039 58.100 -0.094 0.000 1.162 160 Y CB 0.542 38.832 38.460 -0.283 0.000 1.046 160 Y HN 0.601 nan 8.280 nan 0.000 0.538 161 Y N 3.509 124.019 120.300 0.351 0.000 2.491 161 Y HA 0.328 4.878 4.550 0.000 0.000 0.334 161 Y C -1.993 173.992 175.900 0.141 0.000 0.969 161 Y CA -3.024 55.235 58.100 0.264 0.000 1.241 161 Y CB 0.191 38.791 38.460 0.235 0.000 1.105 161 Y HN 0.057 nan 8.280 nan 0.000 0.503 162 P HA 0.049 nan 4.420 nan 0.000 0.272 162 P C -0.682 176.694 177.300 0.126 0.000 1.230 162 P CA -0.223 62.954 63.100 0.128 0.000 0.788 162 P CB 1.234 32.971 31.700 0.061 0.000 0.949 163 N N 0.845 119.596 118.700 0.085 0.000 2.592 163 N HA 0.180 4.920 4.740 0.000 0.000 0.292 163 N C -0.002 175.534 175.510 0.044 0.000 1.260 163 N CA -0.730 52.358 53.050 0.064 0.000 0.910 163 N CB 1.199 39.718 38.487 0.053 0.000 1.257 163 N HN 0.232 nan 8.380 nan 0.000 0.569 164 K N 0.037 120.457 120.400 0.033 0.000 2.387 164 K HA 0.348 4.668 4.320 0.000 0.000 0.198 164 K C 1.024 177.632 176.600 0.014 0.000 1.022 164 K CA 0.040 56.340 56.287 0.022 0.000 1.128 164 K CB 0.233 32.744 32.500 0.019 0.000 0.853 164 K HN 0.448 nan 8.250 nan 0.000 0.523 165 I N 0.498 121.077 120.570 0.015 0.000 2.522 165 I HA -0.003 4.167 4.170 0.000 0.000 0.240 165 I C 0.575 176.695 176.117 0.005 0.000 1.078 165 I CA 0.249 61.555 61.300 0.009 0.000 1.422 165 I CB 0.241 38.247 38.000 0.011 0.000 1.188 165 I HN -0.000 nan 8.210 nan 0.000 0.442 166 I N 3.814 124.389 120.570 0.009 0.000 2.325 166 I HA 0.232 4.402 4.170 0.000 0.000 0.291 166 I C -1.992 174.126 176.117 0.001 0.000 1.019 166 I CA -2.508 58.794 61.300 0.004 0.000 1.302 166 I CB -0.099 37.906 38.000 0.007 0.000 1.401 166 I HN 0.003 nan 8.210 nan 0.000 0.485 167 P HA 0.027 nan 4.420 nan 0.000 0.267 167 P C -0.055 177.235 177.300 -0.016 0.000 1.200 167 P CA -0.126 62.964 63.100 -0.017 0.000 0.772 167 P CB 0.889 32.570 31.700 -0.032 0.000 0.855 168 S N 1.870 117.563 115.700 -0.011 0.000 2.592 168 S HA 0.149 4.619 4.470 0.000 0.000 0.271 168 S C 1.025 175.605 174.600 -0.033 0.000 1.326 168 S CA -0.513 57.684 58.200 -0.004 0.000 1.024 168 S CB 0.268 63.473 63.200 0.008 0.000 0.921 168 S HN 0.363 nan 8.310 nan 0.000 0.527 169 R N 2.681 123.157 120.500 -0.040 0.000 2.334 169 R HA 0.270 4.610 4.340 0.000 0.000 0.216 169 R C 1.516 177.725 176.300 -0.151 0.000 0.905 169 R CA 0.018 56.010 56.100 -0.181 0.000 1.064 169 R CB -0.199 29.941 30.300 -0.267 0.000 1.046 169 R HN 0.636 nan 8.270 nan 0.000 0.508 170 L N 0.691 121.955 121.223 0.067 0.000 2.042 170 L HA -0.206 4.134 4.340 0.000 0.000 0.210 170 L C 2.513 179.562 176.870 0.298 0.000 1.076 170 L CA 1.565 56.538 54.840 0.222 0.000 0.749 170 L CB -0.372 41.794 42.059 0.178 0.000 0.893 170 L HN 0.303 nan 8.230 nan 0.000 0.432 171 E N 0.234 120.515 120.200 0.136 0.000 2.077 171 E HA -0.244 4.106 4.350 0.000 0.000 0.193 171 E C 1.628 178.180 176.600 -0.080 0.000 0.989 171 E CA 1.386 57.729 56.400 -0.095 0.000 0.800 171 E CB 0.133 29.693 29.700 -0.233 0.000 0.746 171 E HN 0.419 nan 8.360 nan 0.000 0.452 172 D N -0.259 120.054 120.400 -0.146 0.000 2.117 172 D HA -0.170 4.470 4.640 0.000 0.000 0.197 172 D C 1.675 177.910 176.300 -0.109 0.000 0.987 172 D CA 1.145 55.024 54.000 -0.202 0.000 0.829 172 D CB -0.417 40.156 40.800 -0.379 0.000 0.961 172 D HN 0.423 nan 8.370 nan 0.000 0.460 173 Y N 0.335 120.656 120.300 0.035 0.000 2.373 173 Y HA -0.109 4.441 4.550 0.000 0.000 0.293 173 Y C 2.726 178.654 175.900 0.046 0.000 1.129 173 Y CA 0.552 58.674 58.100 0.036 0.000 1.226 173 Y CB 0.102 38.583 38.460 0.035 0.000 1.000 173 Y HN -0.086 nan 8.280 nan 0.000 0.549 174 S N 0.468 116.297 115.700 0.215 0.000 2.371 174 S HA -0.154 4.316 4.470 0.000 0.000 0.224 174 S C 1.862 176.511 174.600 0.082 0.000 1.029 174 S CA 1.175 59.474 58.200 0.166 0.000 0.978 174 S CB -0.080 63.244 63.200 0.207 0.000 0.833 174 S HN 0.374 nan 8.310 nan 0.000 0.466 175 K N 0.858 121.282 120.400 0.041 0.000 2.148 175 K HA 0.111 4.431 4.320 0.000 0.000 0.204 175 K C 2.068 178.691 176.600 0.039 0.000 1.050 175 K CA 1.045 57.340 56.287 0.013 0.000 0.942 175 K CB -0.271 32.215 32.500 -0.023 0.000 0.724 175 K HN 0.413 nan 8.250 nan 0.000 0.446 176 A N 1.330 124.196 122.820 0.078 0.000 2.239 176 A HA -0.073 4.248 4.320 0.000 0.000 0.209 176 A C 0.115 177.746 177.584 0.079 0.000 1.171 176 A CA 0.410 52.505 52.037 0.095 0.000 0.768 176 A CB -0.229 18.881 19.000 0.182 0.000 0.790 176 A HN 0.418 nan 8.150 nan 0.000 0.478 177 N N -2.533 116.210 118.700 0.072 0.000 2.882 177 N HA -0.151 4.589 4.740 0.000 0.000 0.249 177 N C 0.221 175.760 175.510 0.048 0.000 1.079 177 N CA 0.871 53.953 53.050 0.053 0.000 0.800 177 N CB -1.878 36.632 38.487 0.039 0.000 1.124 177 N HN 0.777 nan 8.380 nan 0.000 0.557 178 A N 0.155 123.014 122.820 0.065 0.000 2.462 178 A HA 0.617 4.937 4.320 0.000 0.000 0.243 178 A C 1.451 179.048 177.584 0.022 0.000 1.076 178 A CA 0.688 52.742 52.037 0.028 0.000 0.773 178 A CB 0.490 19.502 19.000 0.020 0.000 1.010 178 A HN 0.397 nan 8.150 nan 0.000 0.493 179 A N 2.359 125.179 122.820 -0.001 0.000 1.935 179 A HA 0.450 4.770 4.320 0.000 0.000 0.214 179 A C 0.882 178.435 177.584 -0.052 0.000 1.178 179 A CA 1.438 53.460 52.037 -0.025 0.000 0.640 179 A CB -0.107 18.886 19.000 -0.012 0.000 0.825 179 A HN 1.018 nan 8.150 nan 0.000 0.447 180 V N -2.162 117.727 119.914 -0.042 0.000 3.182 180 V HA 0.609 4.729 4.120 0.000 0.000 0.308 180 V C -1.436 174.624 176.094 -0.057 0.000 1.240 180 V CA -0.323 61.943 62.300 -0.057 0.000 1.063 180 V CB 2.230 34.032 31.823 -0.034 0.000 1.076 180 V HN 0.331 nan 8.190 nan 0.000 0.446 181 V N 2.265 122.141 119.914 -0.064 0.000 2.733 181 V HA 0.894 5.014 4.120 0.000 0.000 0.306 181 V C -1.030 175.058 176.094 -0.010 0.000 1.084 181 V CA 0.026 62.292 62.300 -0.056 0.000 0.905 181 V CB 1.748 33.502 31.823 -0.115 0.000 1.010 181 V HN 1.161 nan 8.190 nan 0.000 0.424 182 E N 5.677 125.888 120.200 0.018 0.000 2.350 182 E HA 0.567 4.917 4.350 0.000 0.000 0.243 182 E C -0.460 176.184 176.600 0.074 0.000 0.959 182 E CA -0.655 55.786 56.400 0.067 0.000 0.883 182 E CB 1.202 30.951 29.700 0.081 0.000 1.820 182 E HN 0.424 nan 8.360 nan 0.000 0.441 183 M N -0.483 119.174 119.600 0.096 0.000 2.347 183 M HA 0.346 4.826 4.480 0.000 0.000 0.324 183 M C -0.369 175.963 176.300 0.054 0.000 1.028 183 M CA 0.271 55.620 55.300 0.083 0.000 0.988 183 M CB 0.630 33.295 32.600 0.108 0.000 1.528 183 M HN 0.500 nan 8.290 nan 0.000 0.550 184 E N -0.834 119.399 120.200 0.054 0.000 2.655 184 E HA 0.112 4.462 4.350 0.000 0.000 0.212 184 E C 1.139 177.794 176.600 0.093 0.000 0.927 184 E CA -0.108 56.315 56.400 0.038 0.000 1.406 184 E CB 0.178 29.822 29.700 -0.093 0.000 1.385 184 E HN 0.098 nan 8.360 nan 0.000 0.748 185 L N 1.660 122.922 121.223 0.065 0.000 1.990 185 L HA -0.113 4.228 4.340 0.000 0.000 0.213 185 L C 2.137 179.022 176.870 0.024 0.000 1.072 185 L CA 2.485 57.347 54.840 0.037 0.000 0.755 185 L CB -0.834 41.240 42.059 0.025 0.000 0.889 185 L HN 0.196 nan 8.230 nan 0.000 0.432 186 A N -2.050 120.784 122.820 0.023 0.000 1.940 186 A HA -0.228 4.092 4.320 0.000 0.000 0.219 186 A C 2.257 179.864 177.584 0.039 0.000 1.176 186 A CA 2.345 54.391 52.037 0.015 0.000 0.631 186 A CB -1.173 17.830 19.000 0.005 0.000 0.814 186 A HN 0.548 nan 8.150 nan 0.000 0.446 187 T N -0.101 114.498 114.554 0.076 0.000 2.821 187 T HA -0.104 4.246 4.350 0.000 0.000 0.267 187 T C 1.817 176.617 174.700 0.166 0.000 1.046 187 T CA 1.424 63.594 62.100 0.115 0.000 1.139 187 T CB -0.310 68.632 68.868 0.124 0.000 0.871 187 T HN 0.366 nan 8.240 nan 0.000 0.454 188 L N 0.740 122.046 121.223 0.140 0.000 2.056 188 L HA 0.075 4.416 4.340 0.000 0.000 0.207 188 L C 2.270 179.077 176.870 -0.105 0.000 1.078 188 L CA 1.704 56.459 54.840 -0.141 0.000 0.749 188 L CB -0.611 41.154 42.059 -0.490 0.000 0.901 188 L HN 0.225 nan 8.230 nan 0.000 0.433 189 M N -1.685 117.886 119.600 -0.048 0.000 2.065 189 M HA -0.218 4.262 4.480 0.000 0.000 0.259 189 M C 2.103 178.420 176.300 0.028 0.000 1.069 189 M CA 1.993 57.280 55.300 -0.021 0.000 1.110 189 M CB -0.485 32.108 32.600 -0.013 0.000 1.328 189 M HN 0.166 nan 8.290 nan 0.000 0.405 190 V N 0.681 120.627 119.914 0.054 0.000 2.261 190 V HA -0.283 3.838 4.120 0.000 0.000 0.246 190 V C 2.212 178.335 176.094 0.049 0.000 1.047 190 V CA 1.946 64.300 62.300 0.090 0.000 1.015 190 V CB -0.617 31.240 31.823 0.057 0.000 0.642 190 V HN 0.446 nan 8.190 nan 0.000 0.446 191 I N 0.661 121.254 120.570 0.039 0.000 2.335 191 I HA -0.211 3.959 4.170 0.000 0.000 0.251 191 I C 2.517 178.644 176.117 0.017 0.000 1.129 191 I CA 1.635 62.954 61.300 0.033 0.000 1.402 191 I CB -0.877 37.179 38.000 0.093 0.000 1.069 191 I HN 0.440 nan 8.210 nan 0.000 0.424 192 G N 0.286 109.087 108.800 0.001 0.000 2.433 192 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 192 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 192 G C 1.631 176.546 174.900 0.024 0.000 1.186 192 G CA 1.361 46.453 45.100 -0.012 0.000 0.779 192 G HN 0.283 nan 8.290 nan 0.000 0.543 193 T N 1.557 116.149 114.554 0.064 0.000 2.720 193 T HA -0.043 4.307 4.350 0.000 0.000 0.268 193 T C 2.411 177.159 174.700 0.081 0.000 1.037 193 T CA 0.942 63.110 62.100 0.114 0.000 1.144 193 T CB -0.207 68.811 68.868 0.251 0.000 0.864 193 T HN 0.131 nan 8.240 nan 0.000 0.444 194 L N 0.189 121.429 121.223 0.027 0.000 2.093 194 L HA -0.001 4.339 4.340 0.000 0.000 0.208 194 L C 2.495 179.358 176.870 -0.012 0.000 1.085 194 L CA 1.022 55.842 54.840 -0.034 0.000 0.755 194 L CB -0.344 41.662 42.059 -0.088 0.000 0.904 194 L HN 0.073 nan 8.230 nan 0.000 0.435 195 R N 0.440 120.941 120.500 0.002 0.000 2.359 195 R HA 0.087 4.427 4.340 0.000 0.000 0.231 195 R C 0.159 176.468 176.300 0.015 0.000 0.913 195 R CA -0.071 56.033 56.100 0.006 0.000 1.075 195 R CB 0.053 30.357 30.300 0.006 0.000 1.087 195 R HN 0.246 nan 8.270 nan 0.000 0.515 196 K N 0.216 120.631 120.400 0.025 0.000 3.117 196 K HA -0.123 4.197 4.320 0.000 0.000 0.269 196 K C -0.720 175.899 176.600 0.031 0.000 1.098 196 K CA 0.492 56.800 56.287 0.035 0.000 0.785 196 K CB -1.508 31.013 32.500 0.036 0.000 1.242 196 K HN -0.045 nan 8.250 nan 0.000 0.491 197 V N 1.166 121.089 119.914 0.016 0.000 2.513 197 V HA 0.202 4.323 4.120 0.000 0.000 0.299 197 V C 0.404 176.495 176.094 -0.005 0.000 1.035 197 V CA -0.775 61.525 62.300 -0.002 0.000 0.889 197 V CB 1.771 33.576 31.823 -0.029 0.000 0.988 197 V HN 0.102 nan 8.190 nan 0.000 0.440 198 K N 3.095 123.497 120.400 0.003 0.000 2.339 198 K HA 0.499 4.819 4.320 0.000 0.000 0.286 198 K C 0.215 176.793 176.600 -0.038 0.000 1.050 198 K CA -0.186 56.105 56.287 0.006 0.000 0.956 198 K CB 0.967 33.493 32.500 0.043 0.000 0.990 198 K HN 0.907 nan 8.250 nan 0.000 0.475 199 T N -1.063 113.467 114.554 -0.041 0.000 2.930 199 T HA 0.817 5.167 4.350 0.000 0.000 0.290 199 T C 0.105 174.778 174.700 -0.045 0.000 1.052 199 T CA -0.881 61.174 62.100 -0.075 0.000 1.017 199 T CB 2.142 70.944 68.868 -0.110 0.000 1.137 199 T HN 0.643 nan 8.240 nan 0.000 0.511 200 G N -1.490 107.277 108.800 -0.055 0.000 2.608 200 G HA2 0.701 4.661 3.960 0.000 0.000 0.291 200 G HA3 0.701 4.661 3.960 0.000 0.000 0.291 200 G C -0.915 173.974 174.900 -0.018 0.000 1.425 200 G CA -0.485 44.608 45.100 -0.012 0.000 0.787 200 G HN 1.250 nan 8.290 nan 0.000 0.484 201 G N -0.785 108.025 108.800 0.018 0.000 2.760 201 G HA2 0.590 4.550 3.960 0.000 0.000 0.296 201 G HA3 0.590 4.550 3.960 0.000 0.000 0.296 201 G C -1.682 173.234 174.900 0.026 0.000 1.427 201 G CA -0.449 44.661 45.100 0.016 0.000 1.109 201 G HN 0.920 nan 8.290 nan 0.000 0.553 202 I N 2.199 122.776 120.570 0.010 0.000 2.465 202 I HA 0.729 4.899 4.170 0.000 0.000 0.291 202 I C -1.103 175.026 176.117 0.019 0.000 1.014 202 I CA -1.171 60.133 61.300 0.007 0.000 1.093 202 I CB 1.495 39.480 38.000 -0.025 0.000 1.267 202 I HN 0.362 nan 8.210 nan 0.000 0.431 203 L N 7.621 128.862 121.223 0.030 0.000 2.350 203 L HA 0.623 4.964 4.340 0.000 0.000 0.260 203 L C -0.932 175.958 176.870 0.033 0.000 1.015 203 L CA -0.816 54.045 54.840 0.035 0.000 0.821 203 L CB 2.435 44.521 42.059 0.045 0.000 1.370 203 L HN 0.536 nan 8.230 nan 0.000 0.416 204 I N 1.111 121.697 120.570 0.027 0.000 2.465 204 I HA 0.411 4.581 4.170 0.000 0.000 0.291 204 I C -0.631 175.498 176.117 0.020 0.000 1.014 204 I CA -0.818 60.495 61.300 0.021 0.000 1.093 204 I CB 1.954 39.955 38.000 0.002 0.000 1.267 204 I HN 0.246 nan 8.210 nan 0.000 0.431 205 V N 7.236 127.162 119.914 0.019 0.000 2.529 205 V HA 0.066 4.186 4.120 0.000 0.000 0.292 205 V C 0.559 176.650 176.094 -0.005 0.000 1.028 205 V CA 0.128 62.436 62.300 0.013 0.000 1.074 205 V CB 0.747 32.572 31.823 0.002 0.000 0.958 205 V HN 0.875 nan 8.190 nan 0.000 0.481 206 D N 2.248 122.648 120.400 0.001 0.000 2.431 206 D HA 0.399 5.039 4.640 0.000 0.000 0.213 206 D C 0.465 176.711 176.300 -0.090 0.000 1.130 206 D CA 0.592 54.527 54.000 -0.108 0.000 0.834 206 D CB 1.036 41.728 40.800 -0.179 0.000 0.985 206 D HN 0.768 nan 8.370 nan 0.000 0.504 207 G N -1.029 107.833 108.800 0.103 0.000 2.356 207 G HA2 0.290 4.250 3.960 0.000 0.000 0.288 207 G HA3 0.290 4.250 3.960 0.000 0.000 0.288 207 G C -1.856 173.182 174.900 0.231 0.000 1.302 207 G CA -0.392 44.862 45.100 0.257 0.000 0.887 207 G HN 0.362 nan 8.290 nan 0.000 0.521 208 C N 2.227 121.660 119.300 0.221 0.000 2.381 208 C HA 0.750 5.210 4.460 0.000 0.000 0.328 208 C C -0.987 173.755 174.990 -0.412 0.000 1.190 208 C CA -1.316 57.651 59.018 -0.086 0.000 1.369 208 C CB 1.430 29.138 27.740 -0.054 0.000 2.029 208 C HN 0.604 nan 8.230 nan 0.000 0.448 209 P HA -0.126 nan 4.420 nan 0.000 0.219 209 P C 1.262 177.935 177.300 -1.045 0.000 1.146 209 P CA 1.601 63.545 63.100 -1.926 0.000 0.808 209 P CB -0.070 30.617 31.700 -1.688 0.000 0.779 210 F N 0.257 119.926 119.950 -0.468 0.000 2.502 210 F HA -0.002 4.525 4.527 0.000 0.000 0.298 210 F C 1.820 177.527 175.800 -0.155 0.000 1.111 210 F CA 0.332 58.174 58.000 -0.262 0.000 1.445 210 F CB -0.177 38.724 39.000 -0.165 0.000 1.081 210 F HN -0.151 nan 8.300 nan 0.000 0.558 211 K N -1.239 119.174 120.400 0.021 0.000 2.506 211 K HA 0.038 4.358 4.320 0.000 0.000 0.204 211 K C 0.772 177.513 176.600 0.235 0.000 1.045 211 K CA -0.225 56.134 56.287 0.120 0.000 1.074 211 K CB -0.130 32.448 32.500 0.130 0.000 0.842 211 K HN 0.151 nan 8.250 nan 0.000 0.514 212 W N 2.816 124.145 121.300 0.047 0.000 2.338 212 W HA -0.177 4.484 4.660 0.000 0.000 0.304 212 W C 1.404 177.949 176.519 0.043 0.000 1.212 212 W CA 1.660 59.024 57.345 0.033 0.000 1.264 212 W CB -0.795 28.642 29.460 -0.039 0.000 1.142 212 W HN 0.310 nan 8.180 nan 0.000 0.512 213 D N -0.310 120.254 120.400 0.273 0.000 2.378 213 D HA -0.179 4.462 4.640 0.000 0.000 0.222 213 D C 0.638 177.018 176.300 0.132 0.000 0.980 213 D CA 1.017 55.119 54.000 0.169 0.000 0.907 213 D CB -0.778 40.099 40.800 0.128 0.000 0.899 213 D HN 0.231 nan 8.370 nan 0.000 0.527 214 E N -0.774 119.514 120.200 0.147 0.000 2.585 214 E HA 0.379 4.730 4.350 0.000 0.000 0.206 214 E C 0.877 177.554 176.600 0.128 0.000 1.007 214 E CA 0.067 56.536 56.400 0.115 0.000 1.028 214 E CB 0.437 30.196 29.700 0.099 0.000 1.087 214 E HN 0.299 nan 8.360 nan 0.000 0.455 215 G N 2.107 110.998 108.800 0.152 0.000 2.166 215 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 215 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 215 G C 0.087 175.104 174.900 0.194 0.000 0.986 215 G CA 0.479 45.672 45.100 0.155 0.000 0.683 215 G HN 0.375 nan 8.290 nan 0.000 0.527 216 D N -0.121 120.426 120.400 0.245 0.000 2.508 216 D HA 0.523 5.163 4.640 0.000 0.000 0.224 216 D C -0.399 176.148 176.300 0.411 0.000 1.171 216 D CA -0.217 53.938 54.000 0.260 0.000 1.006 216 D CB -0.698 40.233 40.800 0.219 0.000 1.073 216 D HN 0.241 nan 8.370 nan 0.000 0.513 217 F N 1.522 121.538 119.950 0.110 0.000 2.654 217 F HA 0.255 4.782 4.527 0.001 0.000 0.314 217 F C -1.834 173.976 175.800 0.017 0.000 1.116 217 F CA -0.950 57.083 58.000 0.055 0.000 1.017 217 F CB 1.553 40.498 39.000 -0.091 0.000 1.285 217 F HN -0.155 nan 8.300 nan 0.000 0.448 218 D N 4.710 124.620 120.400 -0.817 0.000 2.381 218 D HA 0.287 4.928 4.640 0.000 0.000 0.235 218 D C 0.540 176.379 176.300 -0.768 0.000 1.068 218 D CA -0.283 53.384 54.000 -0.555 0.000 0.832 218 D CB 1.404 42.012 40.800 -0.320 0.000 1.101 218 D HN 0.462 nan 8.370 nan 0.000 0.515 219 N N 1.459 119.944 118.700 -0.358 0.000 2.223 219 N HA -0.082 4.659 4.740 0.000 0.000 0.185 219 N C -0.130 175.292 175.510 -0.148 0.000 1.016 219 N CA 0.928 53.885 53.050 -0.155 0.000 0.863 219 N CB 0.205 38.697 38.487 0.008 0.000 0.983 219 N HN 0.422 nan 8.380 nan 0.000 0.429 220 N N 0.454 119.066 118.700 -0.146 0.000 2.284 220 N HA 0.290 5.031 4.740 0.000 0.000 0.300 220 N C -0.405 175.036 175.510 -0.115 0.000 1.047 220 N CA -0.424 52.565 53.050 -0.101 0.000 0.821 220 N CB 2.267 40.719 38.487 -0.058 0.000 1.337 220 N HN -0.052 nan 8.380 nan 0.000 0.482 221 L N 0.819 121.986 121.223 -0.093 0.000 2.452 221 L HA 0.192 4.533 4.340 0.000 0.000 0.267 221 L C 0.522 177.364 176.870 -0.046 0.000 1.188 221 L CA -0.725 54.069 54.840 -0.077 0.000 0.821 221 L CB 0.432 42.457 42.059 -0.057 0.000 1.102 221 L HN 0.160 nan 8.230 nan 0.000 0.470 222 V N 4.103 123.997 119.914 -0.033 0.000 2.452 222 V HA -0.068 4.053 4.120 0.000 0.000 0.286 222 V C -1.225 174.875 176.094 0.010 0.000 0.995 222 V CA -0.620 61.677 62.300 -0.005 0.000 1.116 222 V CB 0.302 32.130 31.823 0.009 0.000 0.954 222 V HN 0.730 nan 8.190 nan 0.000 0.473 223 P HA -0.239 nan 4.420 nan 0.000 0.214 223 P C 1.714 179.062 177.300 0.081 0.000 1.172 223 P CA 1.710 64.832 63.100 0.037 0.000 0.925 223 P CB -0.019 31.702 31.700 0.035 0.000 0.793 224 H N -0.962 118.102 119.070 -0.010 0.000 2.352 224 H HA -0.164 4.392 4.556 0.000 0.000 0.299 224 H C 2.017 177.341 175.328 -0.006 0.000 1.097 224 H CA 1.146 57.190 56.048 -0.006 0.000 1.311 224 H CB 0.057 29.817 29.762 -0.003 0.000 1.377 224 H HN 0.040 nan 8.280 nan 0.000 0.504 225 Q N 0.550 120.325 119.800 -0.042 0.000 2.084 225 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 225 Q C 2.575 178.527 176.000 -0.080 0.000 0.978 225 Q CA 0.822 56.562 55.803 -0.105 0.000 0.844 225 Q CB -0.500 28.216 28.738 -0.037 0.000 0.898 225 Q HN 0.420 nan 8.270 nan 0.000 0.426 226 L N 1.228 122.427 121.223 -0.040 0.000 2.083 226 L HA -0.148 4.192 4.340 0.000 0.000 0.209 226 L C 2.144 178.987 176.870 -0.045 0.000 1.083 226 L CA 1.957 56.775 54.840 -0.037 0.000 0.752 226 L CB -0.501 41.542 42.059 -0.027 0.000 0.899 226 L HN 0.229 nan 8.230 nan 0.000 0.433 227 E N -0.872 119.306 120.200 -0.038 0.000 2.106 227 E HA -0.221 4.129 4.350 0.000 0.000 0.192 227 E C 1.805 178.367 176.600 -0.064 0.000 0.984 227 E CA 1.082 57.465 56.400 -0.029 0.000 0.806 227 E CB 0.004 29.721 29.700 0.029 0.000 0.750 227 E HN 0.576 nan 8.360 nan 0.000 0.458 228 N N 0.611 119.233 118.700 -0.130 0.000 2.084 228 N HA -0.187 4.553 4.740 0.000 0.000 0.190 228 N C 1.860 177.317 175.510 -0.089 0.000 1.030 228 N CA 1.299 54.266 53.050 -0.139 0.000 0.849 228 N CB -0.358 37.997 38.487 -0.220 0.000 1.012 228 N HN 0.299 nan 8.380 nan 0.000 0.423 229 M N 0.637 120.190 119.600 -0.079 0.000 2.117 229 M HA -0.079 4.401 4.480 0.000 0.000 0.262 229 M C 1.779 178.042 176.300 -0.062 0.000 1.065 229 M CA 1.340 56.604 55.300 -0.061 0.000 1.114 229 M CB -0.056 32.517 32.600 -0.045 0.000 1.361 229 M HN 0.021 nan 8.290 nan 0.000 0.408 230 I N 0.073 120.605 120.570 -0.064 0.000 2.361 230 I HA -0.308 3.862 4.170 0.000 0.000 0.251 230 I C 2.199 178.261 176.117 -0.091 0.000 1.133 230 I CA 1.245 62.499 61.300 -0.076 0.000 1.413 230 I CB -0.370 37.586 38.000 -0.072 0.000 1.073 230 I HN 0.324 nan 8.210 nan 0.000 0.424 231 K N 0.735 121.096 120.400 -0.066 0.000 2.103 231 K HA -0.036 4.284 4.320 0.000 0.000 0.204 231 K C 2.075 178.663 176.600 -0.020 0.000 1.052 231 K CA 1.103 57.368 56.287 -0.037 0.000 0.945 231 K CB 0.026 32.529 32.500 0.006 0.000 0.722 231 K HN 0.269 nan 8.250 nan 0.000 0.443 232 I N 0.830 121.376 120.570 -0.040 0.000 2.252 232 I HA -0.268 3.902 4.170 0.000 0.000 0.245 232 I C 2.470 178.551 176.117 -0.060 0.000 1.102 232 I CA 1.052 62.326 61.300 -0.044 0.000 1.385 232 I CB -0.381 37.582 38.000 -0.061 0.000 1.064 232 I HN 0.138 nan 8.210 nan 0.000 0.414 233 A N 1.273 124.045 122.820 -0.081 0.000 1.858 233 A HA -0.159 4.162 4.320 0.000 0.000 0.216 233 A C 2.298 179.792 177.584 -0.150 0.000 1.190 233 A CA 1.408 53.378 52.037 -0.111 0.000 0.617 233 A CB -0.964 17.974 19.000 -0.103 0.000 0.827 233 A HN 0.355 nan 8.150 nan 0.000 0.443 234 L N -0.568 120.563 121.223 -0.154 0.000 2.042 234 L HA -0.161 4.179 4.340 0.000 0.000 0.210 234 L C 2.838 179.742 176.870 0.055 0.000 1.076 234 L CA 1.135 55.864 54.840 -0.186 0.000 0.749 234 L CB -0.948 40.769 42.059 -0.569 0.000 0.893 234 L HN 0.520 nan 8.230 nan 0.000 0.432 235 G N -0.332 108.547 108.800 0.132 0.000 2.459 235 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 235 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 235 G C 1.783 176.720 174.900 0.061 0.000 1.183 235 G CA 0.880 46.104 45.100 0.206 0.000 0.776 235 G HN 0.470 nan 8.290 nan 0.000 0.552 236 A N -0.012 122.786 122.820 -0.035 0.000 1.877 236 A HA -0.106 4.214 4.320 0.000 0.000 0.216 236 A C 2.579 180.082 177.584 -0.134 0.000 1.186 236 A CA 1.858 53.845 52.037 -0.083 0.000 0.620 236 A CB -1.110 17.824 19.000 -0.111 0.000 0.822 236 A HN 0.429 nan 8.150 nan 0.000 0.443 237 C N -1.051 118.086 119.300 -0.273 0.000 2.411 237 C HA 0.019 4.479 4.460 0.000 0.000 0.279 237 C C 3.284 178.072 174.990 -0.337 0.000 1.288 237 C CA 0.799 59.500 59.018 -0.529 0.000 1.764 237 C CB -1.404 25.574 27.740 -1.270 0.000 1.974 237 C HN 0.696 nan 8.230 nan 0.000 0.498 238 A N 0.461 123.248 122.820 -0.056 0.000 1.873 238 A HA -0.163 4.158 4.320 0.000 0.000 0.215 238 A C 2.185 179.831 177.584 0.103 0.000 1.186 238 A CA 1.467 53.619 52.037 0.192 0.000 0.616 238 A CB -0.450 18.730 19.000 0.299 0.000 0.823 238 A HN 0.658 nan 8.150 nan 0.000 0.442 239 K N -0.387 120.043 120.400 0.051 0.000 2.057 239 K HA -0.061 4.259 4.320 0.000 0.000 0.207 239 K C 1.869 178.499 176.600 0.050 0.000 1.049 239 K CA 1.425 57.734 56.287 0.036 0.000 0.931 239 K CB -0.386 32.118 32.500 0.007 0.000 0.714 239 K HN 0.457 nan 8.250 nan 0.000 0.440 240 L N 0.225 121.471 121.223 0.038 0.000 2.109 240 L HA -0.117 4.223 4.340 0.000 0.000 0.207 240 L C 2.541 179.540 176.870 0.215 0.000 1.086 240 L CA 0.913 55.814 54.840 0.103 0.000 0.760 240 L CB -0.471 41.614 42.059 0.044 0.000 0.910 240 L HN 0.178 nan 8.230 nan 0.000 0.437 241 A N -0.573 122.332 122.820 0.141 0.000 1.969 241 A HA -0.166 4.154 4.320 0.000 0.000 0.218 241 A C 2.337 180.055 177.584 0.223 0.000 1.169 241 A CA 2.035 54.191 52.037 0.199 0.000 0.635 241 A CB -0.776 18.360 19.000 0.227 0.000 0.810 241 A HN 0.352 nan 8.150 nan 0.000 0.445 242 T N 0.418 115.070 114.554 0.163 0.000 2.635 242 T HA -0.197 4.154 4.350 0.000 0.000 0.267 242 T C 1.906 176.665 174.700 0.099 0.000 1.040 242 T CA 1.948 64.117 62.100 0.116 0.000 1.156 242 T CB -0.265 68.648 68.868 0.075 0.000 0.863 242 T HN 0.612 nan 8.240 nan 0.000 0.430 243 K N 0.201 120.648 120.400 0.079 0.000 2.001 243 K HA -0.175 4.145 4.320 0.000 0.000 0.214 243 K C 2.146 178.713 176.600 -0.056 0.000 1.050 243 K CA 1.979 58.250 56.287 -0.026 0.000 0.934 243 K CB -0.569 31.862 32.500 -0.115 0.000 0.718 243 K HN 0.384 nan 8.250 nan 0.000 0.443 244 Y N 1.292 121.608 120.300 0.027 0.000 2.151 244 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 244 Y C 1.685 177.605 175.900 0.034 0.000 1.166 244 Y CA 0.749 58.867 58.100 0.030 0.000 1.163 244 Y CB -0.757 37.723 38.460 0.034 0.000 0.974 244 Y HN 0.121 nan 8.280 nan 0.000 0.511 245 A N 0.000 122.932 122.820 0.187 0.000 2.254 245 A HA 0.000 4.320 4.320 0.000 0.000 0.244 245 A CA 0.000 52.109 52.037 0.120 0.000 0.836 245 A CB 0.000 19.067 19.000 0.111 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486