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 2g82_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVGINGFGR IGRQVFRILH SRGVEVALIN DLTDNKTLAH LLKYDSIYHR DATA SEQUENCE FPGEVAYDDQ YLYVDGKAIR ATAVKDPKEI PWAEAGVGVV IESTGVFTDA DATA SEQUENCE DKAKAHLEGG AKKVIITAPA KGEDITIVMG VNHEAYDPSR HHIISNASXT DATA SEQUENCE TNSLAPVMKV LEEAFGVEKA LMTTVHSYTN DQRLLDLPHK DLRRARAAAI DATA SEQUENCE NIIPTTTGAA KATALVLPSL KGRFDGMALR VPTATGSISD ITALLKREVT DATA SEQUENCE AEEVNAALKA AAEGPLKGIL AYTEDEIVLQ DIVMDPHSSI VDAKLTKALG DATA SEQUENCE NMVKVFAWYD NEWGYANRVA DLVELVLRKG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 1.105 121.518 120.400 0.021 0.000 2.177 2 K HA 0.956 5.276 4.320 0.000 0.000 0.238 2 K C -0.511 176.093 176.600 0.008 0.000 1.015 2 K CA -0.928 55.376 56.287 0.027 0.000 0.922 2 K CB 2.268 34.801 32.500 0.055 0.000 1.127 2 K HN 0.658 nan 8.250 nan 0.000 0.469 3 V N 0.456 120.380 119.914 0.017 0.000 2.630 3 V HA 0.562 4.682 4.120 0.000 0.000 0.305 3 V C 0.240 176.345 176.094 0.019 0.000 1.046 3 V CA -0.664 61.625 62.300 -0.017 0.000 0.934 3 V CB 1.677 33.496 31.823 -0.006 0.000 1.003 3 V HN 0.932 nan 8.190 nan 0.000 0.451 4 G N 2.834 111.583 108.800 -0.085 0.000 2.519 4 G HA2 0.786 4.746 3.960 0.000 0.000 0.307 4 G HA3 0.786 4.746 3.960 0.000 0.000 0.307 4 G C -1.397 173.481 174.900 -0.036 0.000 1.266 4 G CA -0.626 44.482 45.100 0.014 0.000 0.970 4 G HN 0.575 nan 8.290 nan 0.000 0.481 5 I N 1.155 121.837 120.570 0.186 0.000 2.436 5 I HA 0.261 4.431 4.170 0.000 0.000 0.289 5 I C -0.826 175.484 176.117 0.323 0.000 1.010 5 I CA -0.881 60.535 61.300 0.195 0.000 1.098 5 I CB 2.296 40.454 38.000 0.265 0.000 1.266 5 I HN 0.304 nan 8.210 nan 0.000 0.434 6 N N 4.619 123.490 118.700 0.286 0.000 2.469 6 N HA 0.601 5.341 4.740 0.000 0.000 0.253 6 N C -0.268 175.420 175.510 0.297 0.000 0.970 6 N CA 0.050 53.316 53.050 0.361 0.000 0.940 6 N CB 1.392 40.159 38.487 0.467 0.000 1.128 6 N HN 0.844 nan 8.380 nan 0.000 0.503 7 G N 3.053 112.019 108.800 0.276 0.000 2.780 7 G HA2 -0.201 3.759 3.960 0.000 0.000 0.364 7 G HA3 -0.201 3.759 3.960 0.000 0.000 0.364 7 G C -0.677 174.392 174.900 0.282 0.000 1.045 7 G CA -0.761 44.483 45.100 0.241 0.000 1.202 7 G HN 0.494 nan 8.290 nan 0.000 0.534 8 F N 3.283 123.281 119.950 0.080 0.000 2.733 8 F HA 0.518 5.045 4.527 0.000 0.000 0.344 8 F C 1.176 177.017 175.800 0.068 0.000 1.179 8 F CA -0.055 57.980 58.000 0.059 0.000 1.316 8 F CB -0.168 38.837 39.000 0.009 0.000 1.577 8 F HN 0.552 nan 8.300 nan 0.000 0.591 9 G N 1.188 110.017 108.800 0.050 0.000 2.695 9 G HA2 0.154 4.114 3.960 0.000 0.000 0.213 9 G HA3 0.154 4.114 3.960 0.000 0.000 0.213 9 G C 1.068 175.954 174.900 -0.023 0.000 1.406 9 G CA -0.380 44.731 45.100 0.020 0.000 1.049 9 G HN 0.124 nan 8.290 nan 0.000 0.573 10 R N -0.740 119.786 120.500 0.045 0.000 2.080 10 R HA -0.045 4.295 4.340 0.000 0.000 0.236 10 R C 2.427 178.786 176.300 0.098 0.000 1.137 10 R CA 0.877 57.029 56.100 0.087 0.000 0.943 10 R CB -0.926 29.450 30.300 0.125 0.000 0.846 10 R HN 0.401 nan 8.270 nan 0.000 0.431 11 I N -0.212 120.420 120.570 0.103 0.000 2.233 11 I HA -0.073 4.097 4.170 0.000 0.000 0.243 11 I C 2.423 178.588 176.117 0.079 0.000 1.093 11 I CA 1.436 62.810 61.300 0.122 0.000 1.380 11 I CB -1.851 36.255 38.000 0.176 0.000 1.067 11 I HN 0.201 nan 8.210 nan 0.000 0.413 12 G N 1.174 110.019 108.800 0.075 0.000 2.469 12 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 12 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 12 G C 1.894 176.798 174.900 0.007 0.000 1.150 12 G CA 0.542 45.704 45.100 0.103 0.000 0.763 12 G HN 0.333 nan 8.290 nan 0.000 0.561 13 R N -0.504 119.831 120.500 -0.274 0.000 2.073 13 R HA -0.021 4.319 4.340 0.000 0.000 0.229 13 R C 2.771 179.078 176.300 0.011 0.000 1.120 13 R CA 1.122 56.962 56.100 -0.435 0.000 0.967 13 R CB -0.234 29.710 30.300 -0.595 0.000 0.862 13 R HN 0.269 nan 8.270 nan 0.000 0.436 14 Q N 0.395 120.215 119.800 0.033 0.000 2.079 14 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 14 Q C 2.295 178.210 176.000 -0.141 0.000 0.974 14 Q CA 1.060 56.861 55.803 -0.004 0.000 0.840 14 Q CB -0.550 28.165 28.738 -0.038 0.000 0.898 14 Q HN 0.147 nan 8.270 nan 0.000 0.430 15 V N 0.844 120.718 119.914 -0.067 0.000 2.343 15 V HA -0.238 3.882 4.120 0.000 0.000 0.247 15 V C 1.995 178.103 176.094 0.022 0.000 1.051 15 V CA 1.774 64.028 62.300 -0.077 0.000 1.036 15 V CB -0.717 31.098 31.823 -0.013 0.000 0.654 15 V HN 0.240 nan 8.190 nan 0.000 0.451 16 F N 1.061 121.048 119.950 0.061 0.000 2.095 16 F HA -0.200 4.327 4.527 0.000 0.000 0.298 16 F C 2.665 178.583 175.800 0.196 0.000 1.104 16 F CA 1.834 59.934 58.000 0.168 0.000 1.232 16 F CB -0.238 38.959 39.000 0.328 0.000 0.987 16 F HN -0.064 nan 8.300 nan 0.000 0.475 17 R N 0.302 120.929 120.500 0.212 0.000 2.091 17 R HA -0.188 4.152 4.340 0.000 0.000 0.238 17 R C 2.224 178.537 176.300 0.022 0.000 1.136 17 R CA 2.136 58.376 56.100 0.233 0.000 0.959 17 R CB -0.696 29.833 30.300 0.382 0.000 0.856 17 R HN 0.400 nan 8.270 nan 0.000 0.437 18 I N 0.681 121.164 120.570 -0.145 0.000 2.202 18 I HA -0.271 3.899 4.170 0.000 0.000 0.242 18 I C 2.300 178.315 176.117 -0.169 0.000 1.091 18 I CA 1.148 62.315 61.300 -0.223 0.000 1.368 18 I CB -0.228 37.508 38.000 -0.440 0.000 1.058 18 I HN 0.109 nan 8.210 nan 0.000 0.410 19 L N -0.120 120.997 121.223 -0.177 0.000 2.042 19 L HA -0.279 4.061 4.340 0.000 0.000 0.210 19 L C 2.744 179.514 176.870 -0.167 0.000 1.076 19 L CA 1.606 56.351 54.840 -0.158 0.000 0.749 19 L CB -0.917 41.067 42.059 -0.124 0.000 0.893 19 L HN 0.352 nan 8.230 nan 0.000 0.432 20 H N 0.227 119.076 119.070 -0.368 0.000 2.352 20 H HA -0.183 4.373 4.556 0.000 0.000 0.299 20 H C 2.443 177.688 175.328 -0.140 0.000 1.097 20 H CA 1.845 57.707 56.048 -0.309 0.000 1.311 20 H CB -0.007 29.502 29.762 -0.423 0.000 1.377 20 H HN 0.364 nan 8.280 nan 0.000 0.504 21 S N -0.210 115.394 115.700 -0.159 0.000 2.447 21 S HA -0.088 4.382 4.470 0.000 0.000 0.233 21 S C 1.926 176.434 174.600 -0.153 0.000 1.006 21 S CA 0.847 58.950 58.200 -0.162 0.000 0.957 21 S CB -0.075 63.092 63.200 -0.056 0.000 0.773 21 S HN 0.495 nan 8.310 nan 0.000 0.507 22 R N 0.555 120.969 120.500 -0.142 0.000 2.300 22 R HA 0.275 4.615 4.340 0.000 0.000 0.199 22 R C 1.389 177.621 176.300 -0.114 0.000 0.920 22 R CA 0.393 56.423 56.100 -0.116 0.000 1.046 22 R CB -0.142 30.093 30.300 -0.109 0.000 0.984 22 R HN 0.568 nan 8.270 nan 0.000 0.493 23 G N 1.210 109.922 108.800 -0.146 0.000 2.160 23 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 23 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 23 G C -0.018 174.839 174.900 -0.072 0.000 1.022 23 G CA 0.007 45.037 45.100 -0.117 0.000 0.741 23 G HN 0.139 nan 8.290 nan 0.000 0.508 24 V N 0.614 120.484 119.914 -0.073 0.000 2.406 24 V HA 0.672 4.792 4.120 0.000 0.000 0.272 24 V C 0.772 176.858 176.094 -0.014 0.000 1.043 24 V CA 0.207 62.481 62.300 -0.045 0.000 0.915 24 V CB 0.980 32.769 31.823 -0.058 0.000 0.988 24 V HN 0.798 nan 8.190 nan 0.000 0.466 25 E N 4.470 124.680 120.200 0.016 0.000 2.257 25 E HA 0.471 4.821 4.350 0.000 0.000 0.278 25 E C -0.517 176.136 176.600 0.087 0.000 1.049 25 E CA -0.276 56.160 56.400 0.061 0.000 0.876 25 E CB 1.272 31.007 29.700 0.058 0.000 1.035 25 E HN 0.556 nan 8.360 nan 0.000 0.419 26 V N 1.815 121.823 119.914 0.157 0.000 2.394 26 V HA 0.579 4.699 4.120 0.000 0.000 0.282 26 V C 1.100 177.306 176.094 0.186 0.000 1.031 26 V CA 0.337 62.760 62.300 0.204 0.000 0.881 26 V CB 1.090 33.136 31.823 0.372 0.000 0.982 26 V HN 0.988 nan 8.190 nan 0.000 0.451 27 A N 5.053 127.963 122.820 0.149 0.000 2.288 27 A HA 0.566 4.886 4.320 0.000 0.000 0.216 27 A C 0.194 177.851 177.584 0.121 0.000 1.199 27 A CA 0.257 52.371 52.037 0.129 0.000 0.891 27 A CB 0.338 19.410 19.000 0.119 0.000 0.923 27 A HN 0.634 nan 8.150 nan 0.000 0.500 28 L N 0.243 121.559 121.223 0.155 0.000 2.543 28 L HA 0.569 4.909 4.340 0.000 0.000 0.265 28 L C -2.061 174.884 176.870 0.126 0.000 0.945 28 L CA -0.579 54.331 54.840 0.116 0.000 0.869 28 L CB 1.984 44.143 42.059 0.167 0.000 1.294 28 L HN 0.150 nan 8.230 nan 0.000 0.405 29 I N 3.882 124.410 120.570 -0.069 0.000 2.378 29 I HA 0.416 4.586 4.170 0.000 0.000 0.291 29 I C -0.643 175.385 176.117 -0.150 0.000 0.992 29 I CA -0.414 60.794 61.300 -0.154 0.000 1.154 29 I CB 1.943 39.612 38.000 -0.552 0.000 1.315 29 I HN 0.531 nan 8.210 nan 0.000 0.448 30 N N 4.773 123.458 118.700 -0.026 0.000 2.284 30 N HA 0.448 5.188 4.740 0.000 0.000 0.300 30 N C -1.379 174.162 175.510 0.052 0.000 1.047 30 N CA -0.351 52.677 53.050 -0.037 0.000 0.821 30 N CB 2.074 40.523 38.487 -0.062 0.000 1.337 30 N HN 0.655 nan 8.380 nan 0.000 0.482 31 D N 1.682 122.099 120.400 0.028 0.000 3.344 31 D HA 0.319 4.959 4.640 0.000 0.000 0.308 31 D C -0.233 176.099 176.300 0.053 0.000 1.356 31 D CA -0.258 53.791 54.000 0.080 0.000 0.998 31 D CB 0.696 41.556 40.800 0.101 0.000 1.370 31 D HN 0.416 nan 8.370 nan 0.000 0.610 32 L N 0.402 121.657 121.223 0.052 0.000 2.858 32 L HA 0.222 4.562 4.340 0.000 0.000 0.251 32 L C 0.933 177.812 176.870 0.015 0.000 1.149 32 L CA 0.185 55.044 54.840 0.033 0.000 0.955 32 L CB 1.190 43.272 42.059 0.039 0.000 1.289 32 L HN 0.181 nan 8.230 nan 0.000 0.542 33 T N -0.810 113.751 114.554 0.012 0.000 2.927 33 T HA 0.351 4.701 4.350 0.000 0.000 0.286 33 T C -1.067 173.618 174.700 -0.026 0.000 1.040 33 T CA -0.669 61.431 62.100 -0.001 0.000 1.010 33 T CB 1.509 70.385 68.868 0.015 0.000 1.177 33 T HN 0.198 nan 8.240 nan 0.000 0.546 34 D N 1.361 121.738 120.400 -0.039 0.000 2.377 34 D HA 0.251 4.891 4.640 0.000 0.000 0.245 34 D C 0.903 177.143 176.300 -0.099 0.000 1.196 34 D CA -0.472 53.493 54.000 -0.059 0.000 0.962 34 D CB 0.323 41.093 40.800 -0.051 0.000 1.127 34 D HN 0.348 nan 8.370 nan 0.000 0.471 35 N N -0.268 118.368 118.700 -0.106 0.000 2.331 35 N HA -0.130 4.610 4.740 0.000 0.000 0.180 35 N C 1.380 176.651 175.510 -0.399 0.000 1.019 35 N CA 0.634 53.600 53.050 -0.141 0.000 0.881 35 N CB -0.266 38.223 38.487 0.003 0.000 0.972 35 N HN 0.572 nan 8.380 nan 0.000 0.435 36 K N 0.572 120.560 120.400 -0.686 0.000 2.044 36 K HA -0.106 4.214 4.320 0.000 0.000 0.210 36 K C 1.431 177.765 176.600 -0.444 0.000 1.049 36 K CA 1.581 57.193 56.287 -1.125 0.000 0.927 36 K CB -0.045 32.063 32.500 -0.654 0.000 0.713 36 K HN 0.062 nan 8.250 nan 0.000 0.443 37 T N 1.701 116.126 114.554 -0.215 0.000 2.812 37 T HA -0.040 4.310 4.350 0.000 0.000 0.264 37 T C 1.822 176.543 174.700 0.035 0.000 1.042 37 T CA 1.127 63.199 62.100 -0.047 0.000 1.140 37 T CB -0.098 68.754 68.868 -0.026 0.000 0.870 37 T HN 0.148 nan 8.240 nan 0.000 0.445 38 L N 0.924 122.147 121.223 -0.001 0.000 2.042 38 L HA -0.126 4.214 4.340 0.000 0.000 0.210 38 L C 3.077 180.009 176.870 0.103 0.000 1.076 38 L CA 1.372 56.270 54.840 0.096 0.000 0.749 38 L CB -0.733 41.299 42.059 -0.046 0.000 0.893 38 L HN 0.247 nan 8.230 nan 0.000 0.432 39 A N -0.641 122.168 122.820 -0.017 0.000 1.902 39 A HA -0.293 4.027 4.320 0.000 0.000 0.217 39 A C 2.114 179.735 177.584 0.062 0.000 1.181 39 A CA 1.966 54.008 52.037 0.010 0.000 0.623 39 A CB -0.832 18.193 19.000 0.042 0.000 0.818 39 A HN 0.521 nan 8.150 nan 0.000 0.443 40 H N -0.248 118.825 119.070 0.005 0.000 2.353 40 H HA 0.031 4.587 4.556 0.000 0.000 0.300 40 H C 1.733 177.147 175.328 0.143 0.000 1.090 40 H CA 1.878 57.987 56.048 0.101 0.000 1.327 40 H CB -0.211 29.605 29.762 0.090 0.000 1.383 40 H HN 0.361 nan 8.280 nan 0.000 0.508 41 L N -0.549 120.751 121.223 0.128 0.000 2.141 41 L HA -0.117 4.223 4.340 0.000 0.000 0.209 41 L C 2.303 179.189 176.870 0.027 0.000 1.094 41 L CA 0.667 55.554 54.840 0.079 0.000 0.763 41 L CB -0.292 41.831 42.059 0.107 0.000 0.908 41 L HN 0.312 nan 8.230 nan 0.000 0.437 42 L N 0.113 121.356 121.223 0.033 0.000 2.056 42 L HA -0.194 4.146 4.340 0.000 0.000 0.207 42 L C 2.509 179.375 176.870 -0.006 0.000 1.078 42 L CA 1.789 56.628 54.840 -0.002 0.000 0.749 42 L CB -0.558 41.487 42.059 -0.024 0.000 0.901 42 L HN 0.098 nan 8.230 nan 0.000 0.433 43 K N -1.506 118.830 120.400 -0.106 0.000 2.026 43 K HA -0.161 4.159 4.320 0.000 0.000 0.208 43 K C -0.366 176.057 176.600 -0.297 0.000 1.048 43 K CA 1.164 57.307 56.287 -0.239 0.000 0.929 43 K CB -0.063 32.159 32.500 -0.464 0.000 0.713 43 K HN 0.249 nan 8.250 nan 0.000 0.439 44 Y N 0.610 120.871 120.300 -0.064 0.000 2.328 44 Y HA 0.272 4.822 4.550 -0.000 0.000 0.333 44 Y C -0.715 175.188 175.900 0.006 0.000 0.958 44 Y CA -1.414 56.654 58.100 -0.054 0.000 1.167 44 Y CB 1.510 39.846 38.460 -0.207 0.000 1.151 44 Y HN -0.025 nan 8.280 nan 0.000 0.470 45 D N 1.294 121.840 120.400 0.243 0.000 2.629 45 D HA 0.211 4.851 4.640 0.000 0.000 0.250 45 D C 0.116 176.535 176.300 0.198 0.000 1.126 45 D CA -0.174 53.945 54.000 0.198 0.000 0.852 45 D CB 2.085 43.024 40.800 0.231 0.000 1.335 45 D HN 0.509 nan 8.370 nan 0.000 0.518 46 S N 2.855 118.630 115.700 0.125 0.000 2.447 46 S HA -0.067 4.403 4.470 0.000 0.000 0.233 46 S C 1.752 176.352 174.600 -0.001 0.000 1.006 46 S CA 0.427 58.694 58.200 0.112 0.000 0.957 46 S CB 0.255 63.498 63.200 0.070 0.000 0.773 46 S HN 0.576 nan 8.310 nan 0.000 0.507 47 I N -0.909 119.530 120.570 -0.219 0.000 2.900 47 I HA 0.113 4.283 4.170 0.000 0.000 0.251 47 I C 1.295 176.871 176.117 -0.901 0.000 1.102 47 I CA 1.027 61.951 61.300 -0.627 0.000 1.457 47 I CB -1.314 36.126 38.000 -0.935 0.000 1.285 47 I HN 0.233 nan 8.210 nan 0.000 0.459 48 Y N 0.274 120.429 120.300 -0.242 0.000 2.482 48 Y HA 0.206 4.756 4.550 -0.000 0.000 0.270 48 Y C 0.870 176.691 175.900 -0.132 0.000 1.152 48 Y CA -0.477 57.454 58.100 -0.281 0.000 1.292 48 Y CB -0.745 37.595 38.460 -0.200 0.000 1.070 48 Y HN 0.275 nan 8.280 nan 0.000 0.528 49 H N -1.715 117.398 119.070 0.072 0.000 1.452 49 H HA -0.240 4.316 4.556 0.000 0.000 0.090 49 H C 0.335 175.730 175.328 0.111 0.000 1.233 49 H CA -0.371 55.724 56.048 0.079 0.000 1.901 49 H CB -0.514 29.268 29.762 0.033 0.000 2.257 49 H HN 0.076 nan 8.280 nan 0.000 0.961 50 R N 1.464 122.105 120.500 0.235 0.000 2.538 50 R HA 0.075 4.415 4.340 0.000 0.000 0.282 50 R C -0.844 175.535 176.300 0.132 0.000 1.009 50 R CA 0.115 56.295 56.100 0.133 0.000 1.063 50 R CB -0.283 30.070 30.300 0.088 0.000 0.945 50 R HN 0.350 nan 8.270 nan 0.000 0.414 51 F N 7.520 127.474 119.950 0.006 0.000 2.608 51 F HA 0.201 4.728 4.527 0.000 0.000 0.380 51 F C -1.505 174.327 175.800 0.053 0.000 1.083 51 F CA -1.855 56.176 58.000 0.052 0.000 1.266 51 F CB 0.652 39.677 39.000 0.042 0.000 1.076 51 F HN 0.569 nan 8.300 nan 0.000 0.574 52 P HA 0.314 nan 4.420 nan 0.000 0.237 52 P C -0.265 176.860 177.300 -0.292 0.000 1.788 52 P CA 0.294 63.181 63.100 -0.356 0.000 1.061 52 P CB -0.046 31.470 31.700 -0.308 0.000 1.967 53 G N 0.886 109.710 108.800 0.040 0.000 2.324 53 G HA2 0.111 4.071 3.960 0.000 0.000 0.293 53 G HA3 0.111 4.071 3.960 0.000 0.000 0.293 53 G C -1.744 173.386 174.900 0.383 0.000 1.297 53 G CA -0.638 44.631 45.100 0.282 0.000 0.853 53 G HN 0.066 nan 8.290 nan 0.000 0.535 54 E N -0.458 119.918 120.200 0.293 0.000 2.249 54 E HA 0.582 4.932 4.350 0.000 0.000 0.280 54 E C -0.534 176.152 176.600 0.144 0.000 1.016 54 E CA -0.396 56.115 56.400 0.186 0.000 0.830 54 E CB 2.005 31.783 29.700 0.130 0.000 1.081 54 E HN 0.416 nan 8.360 nan 0.000 0.395 55 V N 1.696 121.658 119.914 0.079 0.000 2.483 55 V HA 0.729 4.849 4.120 0.000 0.000 0.297 55 V C -0.119 176.038 176.094 0.105 0.000 1.027 55 V CA -0.656 61.658 62.300 0.024 0.000 0.855 55 V CB 1.466 33.233 31.823 -0.094 0.000 0.995 55 V HN 0.788 nan 8.190 nan 0.000 0.424 56 A N 4.442 127.364 122.820 0.170 0.000 2.524 56 A HA 1.102 5.422 4.320 0.000 0.000 0.286 56 A C -1.470 176.352 177.584 0.397 0.000 1.203 56 A CA -0.638 51.529 52.037 0.215 0.000 0.736 56 A CB 2.273 21.304 19.000 0.052 0.000 1.322 56 A HN 1.506 nan 8.150 nan 0.000 0.424 57 Y N -1.271 119.169 120.300 0.233 0.000 2.656 57 Y HA 0.725 5.275 4.550 0.000 0.000 0.334 57 Y C -1.115 174.952 175.900 0.277 0.000 1.179 57 Y CA -0.889 57.371 58.100 0.267 0.000 1.050 57 Y CB 0.905 39.432 38.460 0.111 0.000 1.308 57 Y HN 0.861 nan 8.280 nan 0.000 0.456 58 D N -1.061 119.553 120.400 0.357 0.000 2.837 58 D HA 0.266 4.906 4.640 0.000 0.000 0.294 58 D C -0.215 176.240 176.300 0.258 0.000 1.158 58 D CA -0.432 53.701 54.000 0.221 0.000 1.073 58 D CB 0.376 41.308 40.800 0.219 0.000 1.419 58 D HN 0.413 nan 8.370 nan 0.000 0.584 59 D N -1.127 119.369 120.400 0.159 0.000 2.218 59 D HA -0.080 4.560 4.640 0.000 0.000 0.204 59 D C 1.335 177.626 176.300 -0.015 0.000 0.976 59 D CA 1.445 55.494 54.000 0.082 0.000 0.853 59 D CB 0.117 40.946 40.800 0.048 0.000 0.939 59 D HN 0.313 nan 8.370 nan 0.000 0.481 60 Q N -1.634 118.132 119.800 -0.057 0.000 2.378 60 Q HA 0.181 4.521 4.340 0.000 0.000 0.229 60 Q C -0.509 175.093 176.000 -0.663 0.000 0.882 60 Q CA 0.335 55.907 55.803 -0.385 0.000 0.936 60 Q CB 0.699 29.134 28.738 -0.506 0.000 1.092 60 Q HN 0.265 nan 8.270 nan 0.000 0.535 61 Y N -1.175 119.064 120.300 -0.102 0.000 2.562 61 Y HA 0.494 5.044 4.550 -0.000 0.000 0.345 61 Y C -0.936 174.802 175.900 -0.269 0.000 1.045 61 Y CA -1.395 56.530 58.100 -0.291 0.000 1.028 61 Y CB 1.192 39.284 38.460 -0.613 0.000 1.297 61 Y HN -0.170 nan 8.280 nan 0.000 0.463 62 L N 2.256 123.385 121.223 -0.158 0.000 2.334 62 L HA 0.407 4.747 4.340 0.000 0.000 0.277 62 L C -1.252 175.441 176.870 -0.295 0.000 1.075 62 L CA -0.704 54.053 54.840 -0.138 0.000 0.804 62 L CB 0.315 42.237 42.059 -0.229 0.000 1.174 62 L HN 0.481 nan 8.230 nan 0.000 0.438 63 Y N 2.619 122.938 120.300 0.031 0.000 2.328 63 Y HA 0.573 5.123 4.550 0.000 0.000 0.333 63 Y C -0.319 175.583 175.900 0.002 0.000 0.958 63 Y CA -0.881 57.230 58.100 0.017 0.000 1.167 63 Y CB 1.640 40.105 38.460 0.009 0.000 1.151 63 Y HN 0.141 nan 8.280 nan 0.000 0.470 64 V N 3.718 123.713 119.914 0.135 0.000 2.378 64 V HA 0.203 4.323 4.120 0.000 0.000 0.288 64 V C -0.451 175.766 176.094 0.205 0.000 1.016 64 V CA -1.152 61.208 62.300 0.100 0.000 0.840 64 V CB 1.334 33.180 31.823 0.039 0.000 0.994 64 V HN 0.877 nan 8.190 nan 0.000 0.431 65 D N 4.423 124.958 120.400 0.225 0.000 2.737 65 D HA -0.222 4.418 4.640 0.000 0.000 0.233 65 D C 1.377 177.781 176.300 0.173 0.000 1.155 65 D CA 1.667 55.799 54.000 0.220 0.000 0.667 65 D CB -1.038 39.931 40.800 0.282 0.000 1.060 65 D HN 1.394 nan 8.370 nan 0.000 0.427 66 G N -1.797 107.104 108.800 0.169 0.000 2.234 66 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 66 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 66 G C 0.521 175.545 174.900 0.206 0.000 0.987 66 G CA 1.182 46.373 45.100 0.151 0.000 0.625 66 G HN 1.030 nan 8.290 nan 0.000 0.532 67 K N 0.136 120.652 120.400 0.193 0.000 2.258 67 K HA 0.904 5.224 4.320 0.000 0.000 0.284 67 K C 0.408 177.056 176.600 0.080 0.000 1.051 67 K CA 0.621 56.993 56.287 0.142 0.000 0.923 67 K CB 1.064 33.651 32.500 0.146 0.000 1.046 67 K HN 1.927 nan 8.250 nan 0.000 0.474 68 A N 2.297 125.091 122.820 -0.042 0.000 2.401 68 A HA 0.690 5.010 4.320 0.000 0.000 0.259 68 A C -0.195 177.305 177.584 -0.140 0.000 1.103 68 A CA -0.353 51.473 52.037 -0.351 0.000 0.789 68 A CB -0.199 18.411 19.000 -0.649 0.000 1.035 68 A HN 0.788 nan 8.150 nan 0.000 0.491 69 I N 2.845 123.355 120.570 -0.101 0.000 2.447 69 I HA 0.281 4.451 4.170 0.000 0.000 0.287 69 I C 0.195 176.352 176.117 0.067 0.000 1.023 69 I CA -0.905 60.403 61.300 0.014 0.000 1.083 69 I CB 1.494 39.464 38.000 -0.051 0.000 1.245 69 I HN 0.573 nan 8.210 nan 0.000 0.434 70 R N 4.111 124.669 120.500 0.095 0.000 2.538 70 R HA 0.423 4.763 4.340 0.000 0.000 0.282 70 R C -0.502 175.672 176.300 -0.211 0.000 1.009 70 R CA 0.053 56.064 56.100 -0.149 0.000 1.063 70 R CB 0.672 30.892 30.300 -0.133 0.000 0.945 70 R HN 0.768 nan 8.270 nan 0.000 0.414 71 A N 2.807 125.451 122.820 -0.293 0.000 2.375 71 A HA 0.552 4.872 4.320 0.000 0.000 0.295 71 A C -0.318 177.125 177.584 -0.235 0.000 1.066 71 A CA -0.536 51.345 52.037 -0.260 0.000 0.722 71 A CB 1.356 20.200 19.000 -0.260 0.000 1.206 71 A HN 0.748 nan 8.150 nan 0.000 0.435 72 T N -1.529 112.900 114.554 -0.208 0.000 2.864 72 T HA 0.821 5.171 4.350 0.000 0.000 0.289 72 T C -0.294 174.330 174.700 -0.126 0.000 1.082 72 T CA -0.176 61.818 62.100 -0.176 0.000 1.009 72 T CB 1.958 70.702 68.868 -0.207 0.000 1.234 72 T HN 1.847 nan 8.240 nan 0.000 0.526 73 A N 1.207 123.968 122.820 -0.098 0.000 3.159 73 A HA 0.633 4.953 4.320 0.000 0.000 0.330 73 A C -0.599 176.957 177.584 -0.047 0.000 1.032 73 A CA -0.578 51.425 52.037 -0.055 0.000 0.841 73 A CB 0.097 19.071 19.000 -0.042 0.000 1.093 73 A HN 0.754 nan 8.150 nan 0.000 0.478 74 V N 1.797 121.680 119.914 -0.052 0.000 2.334 74 V HA 0.461 4.581 4.120 0.000 0.000 0.281 74 V C 1.377 177.475 176.094 0.007 0.000 1.016 74 V CA 0.246 62.516 62.300 -0.050 0.000 0.832 74 V CB 0.695 32.451 31.823 -0.112 0.000 0.999 74 V HN 0.810 nan 8.190 nan 0.000 0.439 75 K N 2.907 123.324 120.400 0.028 0.000 2.148 75 K HA -0.086 4.234 4.320 0.000 0.000 0.204 75 K C 0.785 177.458 176.600 0.122 0.000 1.050 75 K CA 1.523 57.862 56.287 0.087 0.000 0.942 75 K CB -0.061 32.479 32.500 0.067 0.000 0.724 75 K HN 0.706 nan 8.250 nan 0.000 0.446 76 D N -0.551 119.868 120.400 0.031 0.000 2.373 76 D HA 0.262 4.902 4.640 0.000 0.000 0.227 76 D C -2.093 174.132 176.300 -0.126 0.000 1.091 76 D CA -2.676 51.305 54.000 -0.032 0.000 0.840 76 D CB 1.818 42.596 40.800 -0.036 0.000 1.060 76 D HN -0.078 nan 8.370 nan 0.000 0.502 77 P HA -0.155 nan 4.420 nan 0.000 0.218 77 P C 1.147 178.322 177.300 -0.208 0.000 1.146 77 P CA 1.712 64.609 63.100 -0.338 0.000 0.813 77 P CB 0.155 31.322 31.700 -0.889 0.000 0.778 78 K N 0.469 120.753 120.400 -0.194 0.000 2.280 78 K HA -0.159 4.161 4.320 0.000 0.000 0.202 78 K C 1.675 178.228 176.600 -0.080 0.000 1.047 78 K CA 1.485 57.708 56.287 -0.108 0.000 0.942 78 K CB -1.309 31.135 32.500 -0.094 0.000 0.739 78 K HN 0.393 nan 8.250 nan 0.000 0.457 79 E N -0.645 119.493 120.200 -0.104 0.000 2.481 79 E HA 0.218 4.568 4.350 0.000 0.000 0.198 79 E C -0.409 176.085 176.600 -0.176 0.000 1.027 79 E CA -0.417 55.917 56.400 -0.110 0.000 0.900 79 E CB 0.155 29.800 29.700 -0.091 0.000 0.993 79 E HN 0.574 nan 8.360 nan 0.000 0.482 80 I N 3.871 124.288 120.570 -0.254 0.000 2.452 80 I HA 0.075 4.245 4.170 0.000 0.000 0.287 80 I C -1.993 173.809 176.117 -0.526 0.000 1.079 80 I CA -1.900 59.089 61.300 -0.517 0.000 1.387 80 I CB 0.520 37.983 38.000 -0.895 0.000 1.404 80 I HN -0.215 nan 8.210 nan 0.000 0.522 81 P HA 0.072 nan 4.420 nan 0.000 0.232 81 P C 0.136 177.340 177.300 -0.160 0.000 1.814 81 P CA -0.217 62.755 63.100 -0.214 0.000 1.085 81 P CB -0.112 31.500 31.700 -0.148 0.000 1.901 82 W N 2.191 123.495 121.300 0.007 0.000 2.379 82 W HA -0.114 4.546 4.660 0.000 0.000 0.307 82 W C 2.507 179.028 176.519 0.005 0.000 1.200 82 W CA 0.880 58.228 57.345 0.005 0.000 1.297 82 W CB -1.029 28.439 29.460 0.013 0.000 1.140 82 W HN 0.219 nan 8.180 nan 0.000 0.507 83 A N 1.044 124.005 122.820 0.236 0.000 1.908 83 A HA -0.257 4.063 4.320 0.000 0.000 0.218 83 A C 1.861 179.499 177.584 0.091 0.000 1.181 83 A CA 2.889 55.007 52.037 0.135 0.000 0.627 83 A CB -1.441 17.616 19.000 0.096 0.000 0.818 83 A HN 0.363 nan 8.150 nan 0.000 0.445 84 E N -0.599 119.639 120.200 0.064 0.000 2.160 84 E HA 0.046 4.396 4.350 0.000 0.000 0.195 84 E C 2.007 178.638 176.600 0.052 0.000 0.991 84 E CA 1.843 58.266 56.400 0.038 0.000 0.810 84 E CB -0.939 28.763 29.700 0.003 0.000 0.742 84 E HN 1.107 nan 8.360 nan 0.000 0.466 85 A N -1.201 121.664 122.820 0.075 0.000 2.251 85 A HA 0.492 4.812 4.320 0.000 0.000 0.209 85 A C 2.229 179.877 177.584 0.106 0.000 1.187 85 A CA 1.188 53.280 52.037 0.092 0.000 0.823 85 A CB -0.361 18.703 19.000 0.107 0.000 0.846 85 A HN 1.564 nan 8.150 nan 0.000 0.486 86 G N -1.236 107.626 108.800 0.102 0.000 2.136 86 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 86 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 86 G C 0.130 175.084 174.900 0.089 0.000 0.989 86 G CA 0.166 45.317 45.100 0.084 0.000 0.682 86 G HN 0.745 nan 8.290 nan 0.000 0.522 87 V N 0.610 120.605 119.914 0.135 0.000 2.455 87 V HA 0.560 4.680 4.120 0.000 0.000 0.273 87 V C 1.573 177.685 176.094 0.029 0.000 1.045 87 V CA 1.024 63.385 62.300 0.101 0.000 0.976 87 V CB 1.242 33.197 31.823 0.220 0.000 0.993 87 V HN 0.526 nan 8.190 nan 0.000 0.475 88 G N 3.995 112.778 108.800 -0.027 0.000 2.743 88 G HA2 0.214 4.174 3.960 0.000 0.000 0.206 88 G HA3 0.214 4.174 3.960 0.000 0.000 0.206 88 G C 0.197 175.029 174.900 -0.113 0.000 1.115 88 G CA 0.197 45.269 45.100 -0.047 0.000 0.782 88 G HN 0.508 nan 8.290 nan 0.000 0.524 89 V N 1.507 121.328 119.914 -0.155 0.000 2.444 89 V HA 0.491 4.611 4.120 0.000 0.000 0.294 89 V C -0.702 175.190 176.094 -0.336 0.000 1.022 89 V CA -0.756 61.429 62.300 -0.192 0.000 0.850 89 V CB 1.907 33.659 31.823 -0.118 0.000 0.992 89 V HN -0.070 nan 8.190 nan 0.000 0.426 90 V N 6.311 125.950 119.914 -0.459 0.000 2.398 90 V HA 0.475 4.595 4.120 0.000 0.000 0.286 90 V C -0.033 175.829 176.094 -0.386 0.000 1.026 90 V CA -0.470 61.419 62.300 -0.684 0.000 0.868 90 V CB 1.857 32.957 31.823 -1.204 0.000 0.982 90 V HN 0.704 nan 8.190 nan 0.000 0.443 91 I N 4.133 124.544 120.570 -0.265 0.000 2.322 91 I HA 0.250 4.420 4.170 0.000 0.000 0.292 91 I C 0.290 176.375 176.117 -0.054 0.000 1.060 91 I CA -0.085 61.152 61.300 -0.106 0.000 1.309 91 I CB 0.890 38.876 38.000 -0.024 0.000 1.415 91 I HN 0.560 nan 8.210 nan 0.000 0.492 92 E N 5.570 125.771 120.200 0.001 0.000 1.986 92 E HA 0.190 4.540 4.350 0.000 0.000 0.264 92 E C -0.023 176.679 176.600 0.169 0.000 1.023 92 E CA -0.389 56.087 56.400 0.127 0.000 0.834 92 E CB 0.424 30.242 29.700 0.196 0.000 1.111 92 E HN 0.523 nan 8.360 nan 0.000 0.417 93 S N 1.194 117.003 115.700 0.182 0.000 2.741 93 S HA 0.034 4.504 4.470 0.000 0.000 0.247 93 S C 1.126 175.819 174.600 0.155 0.000 1.050 93 S CA 0.050 58.347 58.200 0.163 0.000 1.025 93 S CB -0.092 63.201 63.200 0.155 0.000 0.897 93 S HN 0.418 nan 8.310 nan 0.000 0.508 94 T N -1.963 112.695 114.554 0.173 0.000 2.985 94 T HA 0.351 4.701 4.350 0.000 0.000 0.266 94 T C 1.899 176.606 174.700 0.011 0.000 1.076 94 T CA 1.134 63.296 62.100 0.103 0.000 1.135 94 T CB -0.691 68.236 68.868 0.099 0.000 0.890 94 T HN 1.292 nan 8.240 nan 0.000 0.480 95 G N 0.564 109.372 108.800 0.012 0.000 2.199 95 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 95 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 95 G C 0.914 175.748 174.900 -0.110 0.000 0.982 95 G CA 0.612 45.696 45.100 -0.027 0.000 0.632 95 G HN 1.519 nan 8.290 nan 0.000 0.529 96 V N -3.454 116.295 119.914 -0.275 0.000 3.528 96 V HA 0.695 4.815 4.120 0.000 0.000 0.294 96 V C 0.811 176.564 176.094 -0.567 0.000 1.404 96 V CA 0.352 62.369 62.300 -0.472 0.000 1.065 96 V CB -0.303 31.134 31.823 -0.642 0.000 0.904 96 V HN 0.333 nan 8.190 nan 0.000 0.435 97 F N 1.857 121.847 119.950 0.067 0.000 2.831 97 F HA 0.418 4.945 4.527 -0.000 0.000 0.355 97 F C 1.684 177.527 175.800 0.071 0.000 1.341 97 F CA -0.134 57.905 58.000 0.066 0.000 1.201 97 F CB 0.121 39.174 39.000 0.087 0.000 1.058 97 F HN 0.172 nan 8.300 nan 0.000 0.514 98 T N -4.510 110.139 114.554 0.159 0.000 3.067 98 T HA 0.035 4.385 4.350 0.000 0.000 0.257 98 T C 0.417 175.179 174.700 0.104 0.000 1.105 98 T CA 0.108 62.280 62.100 0.119 0.000 1.104 98 T CB -0.152 68.758 68.868 0.069 0.000 0.925 98 T HN -0.094 nan 8.240 nan 0.000 0.498 99 D N 1.861 122.325 120.400 0.108 0.000 2.383 99 D HA 0.481 5.121 4.640 0.000 0.000 0.252 99 D C 1.258 177.617 176.300 0.099 0.000 1.166 99 D CA 0.087 54.140 54.000 0.089 0.000 0.879 99 D CB 1.375 42.224 40.800 0.083 0.000 1.164 99 D HN 0.289 nan 8.370 nan 0.000 0.462 100 A N 2.910 125.775 122.820 0.076 0.000 2.019 100 A HA -0.185 4.135 4.320 0.000 0.000 0.219 100 A C 1.933 179.553 177.584 0.059 0.000 1.164 100 A CA 2.157 54.237 52.037 0.072 0.000 0.644 100 A CB -0.775 18.261 19.000 0.059 0.000 0.805 100 A HN 0.687 nan 8.150 nan 0.000 0.449 101 D N -0.902 119.530 120.400 0.052 0.000 2.219 101 D HA 0.032 4.672 4.640 0.000 0.000 0.205 101 D C 2.037 178.352 176.300 0.025 0.000 0.970 101 D CA 2.370 56.392 54.000 0.036 0.000 0.851 101 D CB -0.596 40.225 40.800 0.035 0.000 0.943 101 D HN 0.725 nan 8.370 nan 0.000 0.488 102 K N -0.247 120.183 120.400 0.049 0.000 2.202 102 K HA 0.662 4.982 4.320 0.000 0.000 0.201 102 K C 2.577 179.129 176.600 -0.081 0.000 1.051 102 K CA 1.143 57.443 56.287 0.022 0.000 0.977 102 K CB -0.572 32.042 32.500 0.191 0.000 0.792 102 K HN 0.642 nan 8.250 nan 0.000 0.469 103 A N 1.430 124.268 122.820 0.030 0.000 2.015 103 A HA 0.079 4.399 4.320 0.000 0.000 0.219 103 A C 2.570 180.161 177.584 0.012 0.000 1.163 103 A CA 2.282 54.350 52.037 0.052 0.000 0.646 103 A CB -0.776 18.319 19.000 0.159 0.000 0.806 103 A HN 0.634 nan 8.150 nan 0.000 0.448 104 K N -0.402 120.001 120.400 0.005 0.000 2.360 104 K HA 0.235 4.555 4.320 0.000 0.000 0.201 104 K C 2.115 178.699 176.600 -0.028 0.000 1.046 104 K CA 1.664 57.959 56.287 0.013 0.000 0.945 104 K CB -1.303 31.208 32.500 0.018 0.000 0.750 104 K HN 0.895 nan 8.250 nan 0.000 0.464 105 A N 0.748 123.488 122.820 -0.133 0.000 2.019 105 A HA -0.190 4.130 4.320 0.000 0.000 0.219 105 A C 2.103 179.634 177.584 -0.088 0.000 1.164 105 A CA 1.411 53.349 52.037 -0.164 0.000 0.644 105 A CB -0.677 18.145 19.000 -0.297 0.000 0.805 105 A HN 0.737 nan 8.150 nan 0.000 0.449 106 H N 0.071 119.173 119.070 0.054 0.000 2.422 106 H HA -0.072 4.484 4.556 0.000 0.000 0.298 106 H C 1.939 177.338 175.328 0.118 0.000 1.098 106 H CA 1.543 57.692 56.048 0.168 0.000 1.315 106 H CB -0.338 29.436 29.762 0.020 0.000 1.382 106 H HN 0.477 nan 8.280 nan 0.000 0.523 107 L N 0.799 122.109 121.223 0.145 0.000 2.141 107 L HA -0.149 4.191 4.340 0.000 0.000 0.209 107 L C 2.379 179.295 176.870 0.076 0.000 1.094 107 L CA 1.447 56.334 54.840 0.079 0.000 0.763 107 L CB -0.410 41.667 42.059 0.031 0.000 0.908 107 L HN 0.398 nan 8.230 nan 0.000 0.437 108 E N 0.274 120.514 120.200 0.067 0.000 2.427 108 E HA -0.064 4.286 4.350 0.000 0.000 0.196 108 E C 1.927 178.571 176.600 0.072 0.000 1.028 108 E CA 0.782 57.210 56.400 0.047 0.000 0.864 108 E CB -0.176 29.533 29.700 0.015 0.000 0.813 108 E HN 0.383 nan 8.360 nan 0.000 0.514 109 G N 0.590 109.478 108.800 0.146 0.000 2.880 109 G HA2 0.231 4.191 3.960 0.000 0.000 0.209 109 G HA3 0.231 4.191 3.960 0.000 0.000 0.209 109 G C 1.085 176.116 174.900 0.219 0.000 1.157 109 G CA 0.138 45.347 45.100 0.182 0.000 0.779 109 G HN 0.521 nan 8.290 nan 0.000 0.539 110 G N -1.367 107.542 108.800 0.182 0.000 2.211 110 G HA2 0.166 4.126 3.960 0.000 0.000 0.201 110 G HA3 0.166 4.126 3.960 0.000 0.000 0.201 110 G C 0.589 175.553 174.900 0.107 0.000 0.997 110 G CA 0.145 45.323 45.100 0.130 0.000 0.652 110 G HN 1.214 nan 8.290 nan 0.000 0.500 111 A N 0.083 122.967 122.820 0.107 0.000 2.466 111 A HA 0.677 4.997 4.320 0.000 0.000 0.238 111 A C 1.373 178.942 177.584 -0.025 0.000 1.074 111 A CA 1.908 53.922 52.037 -0.039 0.000 0.774 111 A CB 0.498 19.352 19.000 -0.243 0.000 1.015 111 A HN 1.631 nan 8.150 nan 0.000 0.498 112 K N 0.875 121.252 120.400 -0.039 0.000 2.313 112 K HA 0.219 4.539 4.320 0.000 0.000 0.197 112 K C 0.573 177.185 176.600 0.019 0.000 1.061 112 K CA 0.955 57.230 56.287 -0.020 0.000 0.980 112 K CB 0.163 32.664 32.500 0.001 0.000 0.888 112 K HN 0.652 nan 8.250 nan 0.000 0.502 113 K N 0.215 120.613 120.400 -0.002 0.000 2.464 113 K HA 0.625 4.945 4.320 0.000 0.000 0.253 113 K C -1.572 174.995 176.600 -0.055 0.000 0.933 113 K CA -0.895 55.414 56.287 0.036 0.000 0.801 113 K CB 2.175 34.706 32.500 0.052 0.000 1.271 113 K HN -0.001 nan 8.250 nan 0.000 0.430 114 V N 3.541 123.448 119.914 -0.011 0.000 2.483 114 V HA 0.468 4.588 4.120 0.000 0.000 0.297 114 V C -0.219 175.863 176.094 -0.020 0.000 1.027 114 V CA -0.825 61.445 62.300 -0.051 0.000 0.855 114 V CB 1.699 33.542 31.823 0.034 0.000 0.995 114 V HN 0.612 nan 8.190 nan 0.000 0.424 115 I N 5.782 126.317 120.570 -0.057 0.000 2.306 115 I HA 0.411 4.581 4.170 0.000 0.000 0.288 115 I C -0.198 175.926 176.117 0.012 0.000 1.036 115 I CA -0.210 61.070 61.300 -0.034 0.000 1.221 115 I CB 1.151 39.105 38.000 -0.076 0.000 1.385 115 I HN 0.458 nan 8.210 nan 0.000 0.472 116 I N 5.630 126.231 120.570 0.053 0.000 2.416 116 I HA 0.048 4.218 4.170 0.000 0.000 0.288 116 I C 1.124 177.312 176.117 0.118 0.000 1.051 116 I CA -0.055 61.303 61.300 0.097 0.000 1.375 116 I CB 1.046 39.109 38.000 0.106 0.000 1.407 116 I HN 0.592 nan 8.210 nan 0.000 0.516 117 T N 3.244 117.892 114.554 0.155 0.000 3.607 117 T HA 0.682 5.032 4.350 0.000 0.000 0.225 117 T C -0.037 174.808 174.700 0.241 0.000 0.904 117 T CA -0.445 61.817 62.100 0.271 0.000 0.962 117 T CB -0.338 68.708 68.868 0.297 0.000 1.221 117 T HN 0.740 nan 8.240 nan 0.000 0.641 118 A N 1.217 124.142 122.820 0.174 0.000 2.522 118 A HA 0.694 5.014 4.320 0.000 0.000 0.291 118 A C -3.235 174.394 177.584 0.075 0.000 1.039 118 A CA -1.639 50.443 52.037 0.075 0.000 0.643 118 A CB 0.239 19.265 19.000 0.044 0.000 1.310 118 A HN 0.225 nan 8.150 nan 0.000 0.436 119 P HA 0.399 nan 4.420 nan 0.000 0.264 119 P C -0.220 177.104 177.300 0.041 0.000 1.183 119 P CA 0.748 63.871 63.100 0.037 0.000 0.763 119 P CB 0.813 32.523 31.700 0.016 0.000 0.807 120 A N 1.952 124.797 122.820 0.041 0.000 2.387 120 A HA 0.865 5.185 4.320 0.000 0.000 0.303 120 A C -0.491 177.114 177.584 0.035 0.000 1.145 120 A CA -0.558 51.507 52.037 0.046 0.000 0.801 120 A CB 1.130 20.162 19.000 0.053 0.000 1.342 120 A HN 0.430 nan 8.150 nan 0.000 0.440 121 K N -0.553 119.870 120.400 0.039 0.000 2.397 121 K HA 0.622 4.942 4.320 0.000 0.000 0.253 121 K C 0.771 177.392 176.600 0.034 0.000 0.932 121 K CA -0.078 56.228 56.287 0.032 0.000 0.795 121 K CB 0.895 33.413 32.500 0.030 0.000 1.159 121 K HN 2.698 nan 8.250 nan 0.000 0.424 122 G N 1.088 109.903 108.800 0.026 0.000 2.148 122 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 122 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 122 G C 0.322 175.238 174.900 0.027 0.000 0.981 122 G CA 0.457 45.573 45.100 0.027 0.000 0.670 122 G HN 1.306 nan 8.290 nan 0.000 0.528 123 E N 0.715 120.928 120.200 0.022 0.000 2.408 123 E HA 0.167 4.517 4.350 0.000 0.000 0.259 123 E C 0.464 177.054 176.600 -0.017 0.000 1.110 123 E CA 0.295 56.703 56.400 0.014 0.000 0.929 123 E CB 0.576 30.282 29.700 0.011 0.000 0.971 123 E HN 0.149 nan 8.360 nan 0.000 0.438 124 D N 1.061 121.440 120.400 -0.035 0.000 2.149 124 D HA 0.115 4.755 4.640 0.000 0.000 0.201 124 D C 0.624 176.748 176.300 -0.293 0.000 0.972 124 D CA 1.038 54.974 54.000 -0.107 0.000 0.835 124 D CB 0.230 40.989 40.800 -0.067 0.000 0.966 124 D HN 0.467 nan 8.370 nan 0.000 0.476 125 I N -0.862 119.545 120.570 -0.272 0.000 2.842 125 I HA 0.115 4.285 4.170 0.000 0.000 0.297 125 I C -1.412 174.645 176.117 -0.100 0.000 1.380 125 I CA -0.317 60.821 61.300 -0.269 0.000 1.018 125 I CB 2.412 40.107 38.000 -0.509 0.000 1.311 125 I HN -0.337 nan 8.210 nan 0.000 0.439 126 T N 7.076 121.600 114.554 -0.050 0.000 2.794 126 T HA 0.630 4.980 4.350 0.000 0.000 0.280 126 T C -0.483 174.224 174.700 0.013 0.000 0.987 126 T CA -0.191 61.907 62.100 -0.005 0.000 0.993 126 T CB 0.799 69.674 68.868 0.012 0.000 0.939 126 T HN 0.264 nan 8.240 nan 0.000 0.449 127 I N 2.879 123.461 120.570 0.020 0.000 2.465 127 I HA 0.471 4.641 4.170 0.000 0.000 0.291 127 I C -0.647 175.489 176.117 0.032 0.000 1.014 127 I CA -1.061 60.260 61.300 0.035 0.000 1.093 127 I CB 2.125 40.141 38.000 0.026 0.000 1.267 127 I HN 0.246 nan 8.210 nan 0.000 0.431 128 V N 6.566 126.509 119.914 0.049 0.000 2.357 128 V HA 0.339 4.459 4.120 0.000 0.000 0.284 128 V C 0.346 176.467 176.094 0.044 0.000 1.018 128 V CA -0.754 61.569 62.300 0.039 0.000 0.841 128 V CB 1.488 33.342 31.823 0.051 0.000 0.991 128 V HN 0.602 nan 8.190 nan 0.000 0.437 129 M N 3.421 123.008 119.600 -0.022 0.000 2.248 129 M HA 0.238 4.718 4.480 0.000 0.000 0.345 129 M C 1.464 177.731 176.300 -0.055 0.000 1.243 129 M CA 1.318 56.558 55.300 -0.100 0.000 1.090 129 M CB -0.340 32.136 32.600 -0.206 0.000 1.683 129 M HN 1.037 nan 8.290 nan 0.000 0.450 130 G N 2.442 111.226 108.800 -0.026 0.000 2.241 130 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 130 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 130 G C 0.550 175.557 174.900 0.179 0.000 0.998 130 G CA 0.318 45.473 45.100 0.092 0.000 0.621 130 G HN 0.536 nan 8.290 nan 0.000 0.519 131 V N 0.834 120.854 119.914 0.177 0.000 2.854 131 V HA 0.233 4.353 4.120 0.000 0.000 0.236 131 V C 1.475 177.623 176.094 0.091 0.000 1.157 131 V CA 1.787 64.150 62.300 0.105 0.000 1.187 131 V CB 0.321 32.186 31.823 0.071 0.000 0.949 131 V HN 0.718 nan 8.190 nan 0.000 0.488 132 N N -0.054 118.715 118.700 0.115 0.000 2.301 132 N HA -0.035 4.705 4.740 0.000 0.000 0.247 132 N C 1.251 176.799 175.510 0.062 0.000 1.347 132 N CA 0.076 53.158 53.050 0.054 0.000 0.844 132 N CB -0.628 37.889 38.487 0.050 0.000 1.332 132 N HN 0.660 nan 8.380 nan 0.000 0.494 133 H N -0.613 118.478 119.070 0.035 0.000 2.489 133 H HA 0.016 4.572 4.556 0.000 0.000 0.293 133 H C 1.279 176.660 175.328 0.088 0.000 1.066 133 H CA 1.606 57.682 56.048 0.046 0.000 1.305 133 H CB -0.551 29.215 29.762 0.006 0.000 1.386 133 H HN 0.449 nan 8.280 nan 0.000 0.551 134 E N 1.785 121.733 120.200 -0.419 0.000 2.338 134 E HA 0.185 4.535 4.350 0.000 0.000 0.197 134 E C 2.312 178.878 176.600 -0.056 0.000 1.007 134 E CA 0.928 57.181 56.400 -0.244 0.000 0.849 134 E CB -0.560 28.970 29.700 -0.283 0.000 0.774 134 E HN 0.784 nan 8.360 nan 0.000 0.506 135 A N -0.691 122.133 122.820 0.007 0.000 2.167 135 A HA 0.206 4.526 4.320 0.000 0.000 0.214 135 A C 1.138 178.815 177.584 0.155 0.000 1.151 135 A CA 0.212 52.290 52.037 0.067 0.000 0.735 135 A CB -0.517 18.534 19.000 0.086 0.000 0.802 135 A HN 0.638 nan 8.150 nan 0.000 0.467 136 Y N 1.182 121.525 120.300 0.073 0.000 2.632 136 Y HA 0.225 4.775 4.550 0.000 0.000 0.329 136 Y C -0.381 175.492 175.900 -0.045 0.000 1.174 136 Y CA -0.223 57.954 58.100 0.128 0.000 1.469 136 Y CB 0.350 38.866 38.460 0.094 0.000 1.242 136 Y HN 0.216 nan 8.280 nan 0.000 0.540 137 D N 9.302 129.155 120.400 -0.911 0.000 2.462 137 D HA 0.241 4.881 4.640 0.000 0.000 0.245 137 D C -2.065 173.565 176.300 -1.117 0.000 1.122 137 D CA -2.606 50.831 54.000 -0.937 0.000 0.864 137 D CB 1.797 42.072 40.800 -0.875 0.000 1.098 137 D HN 0.321 nan 8.370 nan 0.000 0.541 138 P HA -0.134 nan 4.420 nan 0.000 0.222 138 P C 1.154 178.292 177.300 -0.271 0.000 1.147 138 P CA 0.739 63.498 63.100 -0.567 0.000 0.790 138 P CB 0.205 31.774 31.700 -0.218 0.000 0.780 139 S N -0.979 114.559 115.700 -0.270 0.000 2.436 139 S HA -0.035 4.435 4.470 0.000 0.000 0.228 139 S C 2.142 176.662 174.600 -0.134 0.000 1.014 139 S CA 1.092 59.223 58.200 -0.114 0.000 0.950 139 S CB -0.933 62.203 63.200 -0.108 0.000 0.784 139 S HN 0.196 nan 8.310 nan 0.000 0.504 140 R N 0.145 120.416 120.500 -0.382 0.000 2.394 140 R HA 0.386 4.726 4.340 0.000 0.000 0.220 140 R C 0.377 176.428 176.300 -0.414 0.000 0.887 140 R CA 0.240 56.146 56.100 -0.325 0.000 1.034 140 R CB -0.808 29.350 30.300 -0.236 0.000 1.179 140 R HN 0.792 nan 8.270 nan 0.000 0.561 141 H N 0.444 119.117 119.070 -0.661 0.000 2.673 141 H HA 0.386 4.942 4.556 0.000 0.000 0.293 141 H C -0.160 174.995 175.328 -0.288 0.000 1.065 141 H CA -0.867 54.975 56.048 -0.344 0.000 1.236 141 H CB 0.991 30.706 29.762 -0.079 0.000 1.389 141 H HN 0.368 nan 8.280 nan 0.000 0.481 142 H N 1.932 121.128 119.070 0.211 0.000 2.657 142 H HA 0.133 4.689 4.556 0.000 0.000 0.262 142 H C 0.385 175.773 175.328 0.099 0.000 0.965 142 H CA 0.229 56.362 56.048 0.142 0.000 1.184 142 H CB 1.470 31.286 29.762 0.090 0.000 1.443 142 H HN 0.418 nan 8.280 nan 0.000 0.462 143 I N 2.944 123.624 120.570 0.184 0.000 2.306 143 I HA 0.258 4.428 4.170 0.000 0.000 0.288 143 I C -0.143 176.013 176.117 0.064 0.000 1.036 143 I CA -0.381 60.985 61.300 0.111 0.000 1.221 143 I CB 0.449 38.509 38.000 0.100 0.000 1.385 143 I HN -0.014 nan 8.210 nan 0.000 0.472 144 I N 4.187 124.786 120.570 0.048 0.000 2.474 144 I HA 0.313 4.483 4.170 0.000 0.000 0.294 144 I C 0.454 176.579 176.117 0.014 0.000 1.005 144 I CA -0.414 60.895 61.300 0.015 0.000 1.113 144 I CB 2.121 40.117 38.000 -0.007 0.000 1.289 144 I HN 0.473 nan 8.210 nan 0.000 0.436 145 S N 3.219 118.927 115.700 0.013 0.000 2.489 145 S HA 0.308 4.778 4.470 0.000 0.000 0.291 145 S C 0.319 174.939 174.600 0.033 0.000 1.151 145 S CA -0.500 57.722 58.200 0.037 0.000 1.082 145 S CB 0.824 64.050 63.200 0.043 0.000 1.019 145 S HN 0.640 nan 8.310 nan 0.000 0.492 146 N N 3.022 121.761 118.700 0.064 0.000 2.268 146 N HA 0.407 5.147 4.740 0.000 0.000 0.204 146 N C 0.408 176.020 175.510 0.171 0.000 1.124 146 N CA 0.727 53.811 53.050 0.056 0.000 0.838 146 N CB -0.141 38.322 38.487 -0.039 0.000 0.994 146 N HN 0.982 nan 8.380 nan 0.000 0.489 147 A N -0.851 122.062 122.820 0.154 0.000 6.366 147 A HA -0.163 4.157 4.320 0.000 0.000 0.248 147 A C 0.467 178.160 177.584 0.182 0.000 2.181 147 A CA 0.557 52.679 52.037 0.143 0.000 0.702 147 A CB -2.045 17.023 19.000 0.113 0.000 1.003 147 A HN 0.736 nan 8.150 nan 0.000 0.367 151 T N 2.960 117.490 114.554 -0.041 0.000 2.788 151 T HA -0.072 4.278 4.350 0.000 0.000 0.268 151 T C 1.800 176.499 174.700 -0.002 0.000 1.044 151 T CA 1.180 63.278 62.100 -0.003 0.000 1.139 151 T CB -0.303 68.583 68.868 0.029 0.000 0.867 151 T HN 0.330 nan 8.240 nan 0.000 0.454 152 N N 1.156 119.857 118.700 0.003 0.000 2.309 152 N HA -0.084 4.656 4.740 0.000 0.000 0.182 152 N C 2.210 177.675 175.510 -0.074 0.000 1.018 152 N CA 1.424 54.482 53.050 0.012 0.000 0.876 152 N CB -0.131 38.419 38.487 0.106 0.000 0.972 152 N HN 0.520 nan 8.380 nan 0.000 0.434 153 S N 0.499 116.041 115.700 -0.263 0.000 2.414 153 S HA 0.045 4.515 4.470 0.000 0.000 0.227 153 S C 2.055 176.580 174.600 -0.126 0.000 1.022 153 S CA 0.352 58.347 58.200 -0.341 0.000 0.958 153 S CB -0.283 62.310 63.200 -1.013 0.000 0.797 153 S HN 0.180 nan 8.310 nan 0.000 0.493 154 L N 1.015 122.199 121.223 -0.065 0.000 2.145 154 L HA 0.245 4.585 4.340 0.000 0.000 0.201 154 L C 3.224 180.139 176.870 0.075 0.000 1.075 154 L CA 0.853 55.730 54.840 0.062 0.000 0.773 154 L CB -0.853 41.314 42.059 0.181 0.000 0.936 154 L HN 0.420 nan 8.230 nan 0.000 0.451 155 A N 0.796 123.656 122.820 0.067 0.000 1.908 155 A HA -0.125 4.195 4.320 0.000 0.000 0.218 155 A C -0.130 177.475 177.584 0.034 0.000 1.181 155 A CA 1.757 53.830 52.037 0.061 0.000 0.627 155 A CB -1.777 17.260 19.000 0.061 0.000 0.818 155 A HN 0.268 nan 8.150 nan 0.000 0.445 156 P HA -0.089 nan 4.420 nan 0.000 0.216 156 P C 1.616 178.931 177.300 0.026 0.000 1.153 156 P CA 1.190 64.310 63.100 0.033 0.000 0.848 156 P CB -0.117 31.610 31.700 0.044 0.000 0.787 157 V N -0.840 119.091 119.914 0.028 0.000 2.358 157 V HA -0.223 3.897 4.120 0.000 0.000 0.246 157 V C 2.328 178.419 176.094 -0.006 0.000 1.047 157 V CA 1.676 63.992 62.300 0.026 0.000 1.035 157 V CB -1.068 30.775 31.823 0.034 0.000 0.658 157 V HN 0.079 nan 8.190 nan 0.000 0.452 158 M N -0.228 119.351 119.600 -0.036 0.000 2.229 158 M HA -0.125 4.356 4.480 0.000 0.000 0.264 158 M C 2.106 178.366 176.300 -0.068 0.000 1.063 158 M CA 1.508 56.748 55.300 -0.100 0.000 1.114 158 M CB -1.234 31.257 32.600 -0.182 0.000 1.387 158 M HN 0.358 nan 8.290 nan 0.000 0.420 159 K N 0.509 120.888 120.400 -0.035 0.000 2.026 159 K HA -0.110 4.210 4.320 0.000 0.000 0.208 159 K C 1.840 178.411 176.600 -0.049 0.000 1.048 159 K CA 1.323 57.591 56.287 -0.032 0.000 0.929 159 K CB 0.103 32.597 32.500 -0.009 0.000 0.713 159 K HN 0.125 nan 8.250 nan 0.000 0.439 160 V N 1.844 121.733 119.914 -0.041 0.000 2.358 160 V HA -0.242 3.878 4.120 0.000 0.000 0.246 160 V C 2.338 178.365 176.094 -0.112 0.000 1.047 160 V CA 1.571 63.828 62.300 -0.071 0.000 1.035 160 V CB -0.361 31.443 31.823 -0.032 0.000 0.658 160 V HN 0.322 nan 8.190 nan 0.000 0.452 161 L N -0.125 121.081 121.223 -0.029 0.000 2.056 161 L HA -0.170 4.170 4.340 0.000 0.000 0.207 161 L C 2.655 179.523 176.870 -0.003 0.000 1.078 161 L CA 1.719 56.595 54.840 0.061 0.000 0.749 161 L CB -0.600 41.522 42.059 0.104 0.000 0.901 161 L HN 0.373 nan 8.230 nan 0.000 0.433 162 E N 0.953 121.126 120.200 -0.046 0.000 2.051 162 E HA -0.236 4.114 4.350 0.000 0.000 0.192 162 E C 1.964 178.515 176.600 -0.082 0.000 0.991 162 E CA 1.646 58.015 56.400 -0.050 0.000 0.799 162 E CB -0.006 29.661 29.700 -0.055 0.000 0.748 162 E HN 0.434 nan 8.360 nan 0.000 0.449 163 E N -0.632 119.496 120.200 -0.120 0.000 2.152 163 E HA -0.033 4.317 4.350 0.000 0.000 0.192 163 E C 1.865 178.332 176.600 -0.223 0.000 0.983 163 E CA 0.801 57.120 56.400 -0.136 0.000 0.818 163 E CB -0.049 29.583 29.700 -0.114 0.000 0.758 163 E HN 0.370 nan 8.360 nan 0.000 0.467 164 A N -0.159 122.414 122.820 -0.413 0.000 1.943 164 A HA 0.041 4.361 4.320 0.000 0.000 0.213 164 A C 1.477 178.636 177.584 -0.709 0.000 1.181 164 A CA 0.755 52.345 52.037 -0.746 0.000 0.653 164 A CB -0.051 18.147 19.000 -1.336 0.000 0.833 164 A HN 0.217 nan 8.150 nan 0.000 0.451 165 F N -1.671 118.265 119.950 -0.024 0.000 2.784 165 F HA 0.452 4.979 4.527 0.000 0.000 0.316 165 F C 1.137 176.921 175.800 -0.027 0.000 1.026 165 F CA 0.277 58.263 58.000 -0.023 0.000 1.188 165 F CB 0.440 39.426 39.000 -0.024 0.000 0.999 165 F HN 0.367 nan 8.300 nan 0.000 0.605 166 G N 1.791 110.655 108.800 0.107 0.000 3.019 166 G HA2 0.004 3.964 3.960 0.000 0.000 0.686 166 G HA3 0.004 3.964 3.960 0.000 0.000 0.686 166 G C -1.327 173.605 174.900 0.054 0.000 1.056 166 G CA -0.954 44.178 45.100 0.053 0.000 0.774 166 G HN 0.090 nan 8.290 nan 0.000 0.583 167 V N 2.202 122.120 119.914 0.006 0.000 2.409 167 V HA 0.748 4.868 4.120 0.000 0.000 0.291 167 V C 1.245 177.323 176.094 -0.027 0.000 1.020 167 V CA 0.884 63.170 62.300 -0.023 0.000 0.848 167 V CB 0.593 32.369 31.823 -0.079 0.000 0.990 167 V HN 1.455 nan 8.190 nan 0.000 0.430 168 E N 4.801 124.989 120.200 -0.019 0.000 2.051 168 E HA 0.043 4.393 4.350 0.000 0.000 0.189 168 E C 0.686 177.277 176.600 -0.015 0.000 0.979 168 E CA 1.527 57.920 56.400 -0.012 0.000 0.803 168 E CB 0.212 29.908 29.700 -0.006 0.000 0.761 168 E HN 0.840 nan 8.360 nan 0.000 0.451 169 K N -3.539 116.846 120.400 -0.024 0.000 2.711 169 K HA 0.737 5.057 4.320 0.000 0.000 0.294 169 K C -1.400 175.185 176.600 -0.024 0.000 1.037 169 K CA -0.458 55.822 56.287 -0.011 0.000 0.858 169 K CB 1.314 33.828 32.500 0.023 0.000 1.521 169 K HN 0.714 nan 8.250 nan 0.000 0.386 170 A N 0.918 123.758 122.820 0.032 0.000 2.604 170 A HA 0.754 5.074 4.320 0.000 0.000 0.295 170 A C -1.811 175.959 177.584 0.311 0.000 1.067 170 A CA -0.892 51.188 52.037 0.072 0.000 0.683 170 A CB 1.412 20.305 19.000 -0.178 0.000 1.281 170 A HN 0.534 nan 8.150 nan 0.000 0.407 171 L N 0.856 122.218 121.223 0.232 0.000 2.333 171 L HA 0.894 5.234 4.340 0.000 0.000 0.263 171 L C -0.437 176.533 176.870 0.166 0.000 1.014 171 L CA -0.892 54.061 54.840 0.189 0.000 0.820 171 L CB 2.294 44.397 42.059 0.073 0.000 1.352 171 L HN 0.980 nan 8.230 nan 0.000 0.421 172 M N -0.488 119.150 119.600 0.063 0.000 2.622 172 M HA 0.748 5.228 4.480 0.000 0.000 0.276 172 M C -1.091 175.188 176.300 -0.033 0.000 1.265 172 M CA -0.369 54.944 55.300 0.021 0.000 0.850 172 M CB 2.020 34.665 32.600 0.076 0.000 1.720 172 M HN 0.223 nan 8.290 nan 0.000 0.465 173 T N 0.480 115.014 114.554 -0.034 0.000 2.861 173 T HA 0.681 5.031 4.350 0.000 0.000 0.287 173 T C -1.184 173.523 174.700 0.012 0.000 1.003 173 T CA -0.599 61.492 62.100 -0.015 0.000 0.977 173 T CB 1.764 70.627 68.868 -0.009 0.000 0.996 173 T HN 0.853 nan 8.240 nan 0.000 0.448 174 T N 2.325 116.912 114.554 0.056 0.000 2.771 174 T HA 0.532 4.882 4.350 0.000 0.000 0.281 174 T C -0.532 174.235 174.700 0.112 0.000 0.982 174 T CA -0.504 61.671 62.100 0.125 0.000 0.978 174 T CB 0.276 69.296 68.868 0.254 0.000 0.930 174 T HN 0.331 nan 8.240 nan 0.000 0.447 175 V N 7.511 127.467 119.914 0.070 0.000 2.348 175 V HA 0.403 4.523 4.120 0.000 0.000 0.270 175 V C -0.001 176.113 176.094 0.033 0.000 1.037 175 V CA -0.678 61.653 62.300 0.051 0.000 0.872 175 V CB 0.574 32.408 31.823 0.017 0.000 1.002 175 V HN 0.826 nan 8.190 nan 0.000 0.464 176 H N 2.874 121.922 119.070 -0.037 0.000 2.667 176 H HA 0.444 5.000 4.556 0.000 0.000 0.353 176 H C -0.155 175.128 175.328 -0.075 0.000 1.072 176 H CA -0.443 55.565 56.048 -0.066 0.000 1.214 176 H CB 2.275 32.029 29.762 -0.014 0.000 1.600 176 H HN 0.593 nan 8.280 nan 0.000 0.527 177 S N 3.305 119.028 115.700 0.038 0.000 2.566 177 S HA 0.011 4.481 4.470 0.000 0.000 0.280 177 S C -0.260 174.404 174.600 0.107 0.000 1.343 177 S CA -0.216 57.951 58.200 -0.055 0.000 1.036 177 S CB -0.110 62.975 63.200 -0.191 0.000 0.866 177 S HN 0.447 nan 8.310 nan 0.000 0.526 178 Y N 0.499 120.859 120.300 0.100 0.000 2.426 178 Y HA 0.514 5.064 4.550 0.000 0.000 0.344 178 Y C 0.794 176.732 175.900 0.063 0.000 1.256 178 Y CA -0.920 57.212 58.100 0.054 0.000 1.451 178 Y CB -0.508 37.964 38.460 0.020 0.000 1.342 178 Y HN 0.617 nan 8.280 nan 0.000 0.600 179 T N -2.192 112.525 114.554 0.272 0.000 2.831 179 T HA 0.317 4.667 4.350 0.000 0.000 0.287 179 T C 0.269 175.054 174.700 0.142 0.000 1.070 179 T CA -1.052 61.160 62.100 0.188 0.000 1.010 179 T CB 1.247 70.175 68.868 0.100 0.000 1.264 179 T HN 0.568 nan 8.240 nan 0.000 0.532 180 N N 1.275 120.041 118.700 0.109 0.000 2.573 180 N HA -0.055 4.685 4.740 0.000 0.000 0.187 180 N C 1.242 176.791 175.510 0.066 0.000 1.107 180 N CA 0.815 53.911 53.050 0.078 0.000 0.918 180 N CB -0.284 38.246 38.487 0.071 0.000 0.966 180 N HN 0.773 nan 8.380 nan 0.000 0.448 181 D N -0.799 119.644 120.400 0.071 0.000 2.363 181 D HA -0.078 4.562 4.640 0.000 0.000 0.220 181 D C 0.501 176.891 176.300 0.150 0.000 0.994 181 D CA 0.461 54.525 54.000 0.107 0.000 0.890 181 D CB 0.127 40.980 40.800 0.089 0.000 0.906 181 D HN 0.241 nan 8.370 nan 0.000 0.530 182 Q N -0.334 119.501 119.800 0.059 0.000 2.166 182 Q HA 0.445 4.785 4.340 0.000 0.000 0.226 182 Q C -0.163 175.838 176.000 0.001 0.000 0.989 182 Q CA -0.848 54.948 55.803 -0.012 0.000 0.966 182 Q CB 1.243 29.962 28.738 -0.033 0.000 1.173 182 Q HN -0.096 nan 8.270 nan 0.000 0.509 183 R N 1.102 121.577 120.500 -0.042 0.000 2.514 183 R HA 0.201 4.541 4.340 0.000 0.000 0.301 183 R C 0.517 176.761 176.300 -0.092 0.000 0.962 183 R CA -0.508 55.572 56.100 -0.033 0.000 0.882 183 R CB 1.073 31.370 30.300 -0.005 0.000 1.143 183 R HN 0.547 nan 8.270 nan 0.000 0.452 184 L N 2.251 123.419 121.223 -0.092 0.000 2.056 184 L HA 0.118 4.458 4.340 0.000 0.000 0.207 184 L C 0.183 176.998 176.870 -0.092 0.000 1.078 184 L CA 1.951 56.716 54.840 -0.124 0.000 0.749 184 L CB 0.068 42.070 42.059 -0.096 0.000 0.901 184 L HN 0.452 nan 8.230 nan 0.000 0.433 185 L N -1.142 120.046 121.223 -0.057 0.000 2.283 185 L HA 0.359 4.699 4.340 0.000 0.000 0.259 185 L C -0.666 176.187 176.870 -0.029 0.000 1.027 185 L CA -1.387 53.428 54.840 -0.041 0.000 0.828 185 L CB 1.139 43.180 42.059 -0.031 0.000 1.380 185 L HN -0.231 nan 8.230 nan 0.000 0.425 186 D N 2.174 122.560 120.400 -0.023 0.000 2.586 186 D HA 0.322 4.962 4.640 0.000 0.000 0.234 186 D C -0.663 175.635 176.300 -0.004 0.000 1.132 186 D CA 0.743 54.734 54.000 -0.014 0.000 0.860 186 D CB 0.571 41.364 40.800 -0.011 0.000 1.159 186 D HN 0.103 nan 8.370 nan 0.000 0.490 187 L N 3.989 125.216 121.223 0.008 0.000 2.612 187 L HA 0.370 4.710 4.340 0.000 0.000 0.256 187 L C -2.649 174.246 176.870 0.042 0.000 0.949 187 L CA -1.773 53.078 54.840 0.018 0.000 0.867 187 L CB 2.235 44.305 42.059 0.017 0.000 1.417 187 L HN 0.104 nan 8.230 nan 0.000 0.414 188 P HA 0.183 nan 4.420 nan 0.000 0.265 188 P C -1.468 175.885 177.300 0.089 0.000 1.187 188 P CA 0.469 63.596 63.100 0.045 0.000 0.766 188 P CB 0.201 31.909 31.700 0.014 0.000 0.820 189 H N 1.265 120.326 119.070 -0.016 0.000 3.046 189 H HA 0.330 4.886 4.556 0.000 0.000 0.363 189 H C 0.941 176.259 175.328 -0.015 0.000 1.203 189 H CA -0.245 55.792 56.048 -0.017 0.000 1.169 189 H CB 1.653 31.404 29.762 -0.019 0.000 1.851 189 H HN 0.217 nan 8.280 nan 0.000 0.546 190 K N 1.944 122.339 120.400 -0.009 0.000 2.147 190 K HA -0.097 4.223 4.320 0.000 0.000 0.205 190 K C 0.574 177.271 176.600 0.162 0.000 1.049 190 K CA 1.861 58.179 56.287 0.052 0.000 0.936 190 K CB -0.164 32.317 32.500 -0.032 0.000 0.722 190 K HN 0.549 nan 8.250 nan 0.000 0.446 191 D N 0.049 120.677 120.400 0.381 0.000 2.359 191 D HA 0.246 4.886 4.640 0.000 0.000 0.230 191 D C 0.858 177.190 176.300 0.052 0.000 1.118 191 D CA -0.589 53.503 54.000 0.153 0.000 0.844 191 D CB 0.934 41.779 40.800 0.075 0.000 1.059 191 D HN 0.185 nan 8.370 nan 0.000 0.493 192 L N 3.562 124.801 121.223 0.026 0.000 2.362 192 L HA -0.088 4.252 4.340 0.000 0.000 0.219 192 L C 2.375 179.225 176.870 -0.033 0.000 1.134 192 L CA 0.553 55.397 54.840 0.006 0.000 0.807 192 L CB -0.117 41.946 42.059 0.007 0.000 0.927 192 L HN 0.299 nan 8.230 nan 0.000 0.447 193 R N 0.227 120.692 120.500 -0.058 0.000 2.055 193 R HA -0.033 4.307 4.340 0.000 0.000 0.226 193 R C 2.136 178.357 176.300 -0.132 0.000 1.135 193 R CA 0.824 56.879 56.100 -0.075 0.000 0.959 193 R CB -0.423 29.838 30.300 -0.064 0.000 0.854 193 R HN 0.337 nan 8.270 nan 0.000 0.431 194 R N 0.867 121.220 120.500 -0.244 0.000 2.328 194 R HA 0.041 4.381 4.340 0.000 0.000 0.207 194 R C 1.938 177.994 176.300 -0.407 0.000 1.056 194 R CA 0.702 56.549 56.100 -0.422 0.000 1.016 194 R CB -0.161 29.669 30.300 -0.783 0.000 0.872 194 R HN 0.187 nan 8.270 nan 0.000 0.471 195 A N 1.104 123.796 122.820 -0.214 0.000 2.121 195 A HA -0.056 4.264 4.320 0.000 0.000 0.218 195 A C 0.648 178.206 177.584 -0.044 0.000 1.154 195 A CA 0.763 52.774 52.037 -0.043 0.000 0.679 195 A CB 0.026 19.039 19.000 0.022 0.000 0.795 195 A HN 0.022 nan 8.150 nan 0.000 0.458 196 R N -0.509 119.950 120.500 -0.069 0.000 2.536 196 R HA 0.548 4.888 4.340 0.000 0.000 0.279 196 R C 0.113 176.379 176.300 -0.055 0.000 1.001 196 R CA -0.045 56.026 56.100 -0.048 0.000 1.027 196 R CB 0.345 30.622 30.300 -0.040 0.000 1.096 196 R HN 0.180 nan 8.270 nan 0.000 0.502 197 A N 1.590 124.382 122.820 -0.046 0.000 2.563 197 A HA 0.153 4.473 4.320 0.000 0.000 0.256 197 A C 1.280 178.823 177.584 -0.068 0.000 1.056 197 A CA 0.829 52.830 52.037 -0.059 0.000 0.775 197 A CB -0.153 18.821 19.000 -0.043 0.000 0.973 197 A HN 0.857 nan 8.150 nan 0.000 0.516 198 A N 2.956 125.703 122.820 -0.122 0.000 1.970 198 A HA 0.307 4.627 4.320 0.000 0.000 0.216 198 A C 1.991 179.545 177.584 -0.050 0.000 1.170 198 A CA 1.534 53.502 52.037 -0.116 0.000 0.645 198 A CB -0.227 18.623 19.000 -0.250 0.000 0.816 198 A HN 1.707 nan 8.150 nan 0.000 0.447 199 A N -0.311 122.440 122.820 -0.114 0.000 2.345 199 A HA 0.439 4.759 4.320 0.000 0.000 0.225 199 A C 1.248 178.863 177.584 0.052 0.000 1.243 199 A CA 0.615 52.668 52.037 0.027 0.000 0.875 199 A CB -0.570 18.407 19.000 -0.039 0.000 0.929 199 A HN 0.908 nan 8.150 nan 0.000 0.502 200 I N -4.894 115.688 120.570 0.020 0.000 3.966 200 I HA 0.443 4.613 4.170 0.000 0.000 0.324 200 I C -0.777 175.353 176.117 0.021 0.000 1.517 200 I CA -0.514 60.798 61.300 0.021 0.000 1.117 200 I CB 0.253 38.256 38.000 0.004 0.000 1.190 200 I HN -0.087 nan 8.210 nan 0.000 0.466 201 N N 1.591 120.309 118.700 0.031 0.000 2.329 201 N HA 0.558 5.298 4.740 0.000 0.000 0.282 201 N C -1.148 174.385 175.510 0.039 0.000 1.198 201 N CA -0.458 52.607 53.050 0.024 0.000 0.790 201 N CB 3.180 41.671 38.487 0.008 0.000 1.579 201 N HN 0.073 nan 8.380 nan 0.000 0.475 202 I N 2.063 122.650 120.570 0.028 0.000 2.371 202 I HA 0.352 4.522 4.170 0.000 0.000 0.290 202 I C 0.040 176.166 176.117 0.015 0.000 1.028 202 I CA -0.161 61.155 61.300 0.028 0.000 1.345 202 I CB 0.673 38.687 38.000 0.023 0.000 1.407 202 I HN 0.250 nan 8.210 nan 0.000 0.501 203 I N 8.481 129.059 120.570 0.014 0.000 2.448 203 I HA 0.309 4.479 4.170 0.000 0.000 0.281 203 I C -2.464 173.646 176.117 -0.011 0.000 1.027 203 I CA -2.055 59.241 61.300 -0.006 0.000 1.111 203 I CB 1.744 39.733 38.000 -0.018 0.000 1.236 203 I HN 0.219 nan 8.210 nan 0.000 0.452 204 P HA 0.165 nan 4.420 nan 0.000 0.271 204 P C -0.411 176.870 177.300 -0.031 0.000 1.216 204 P CA 0.072 63.162 63.100 -0.016 0.000 0.771 204 P CB 1.001 32.694 31.700 -0.013 0.000 0.864 205 T N 0.581 115.114 114.554 -0.034 0.000 2.889 205 T HA 0.480 4.830 4.350 0.000 0.000 0.315 205 T C -0.780 173.895 174.700 -0.041 0.000 1.291 205 T CA -0.527 61.546 62.100 -0.046 0.000 1.028 205 T CB 0.670 69.498 68.868 -0.067 0.000 1.235 205 T HN 0.419 nan 8.240 nan 0.000 0.491 206 T N 0.883 115.414 114.554 -0.038 0.000 2.918 206 T HA 0.552 4.902 4.350 0.000 0.000 0.302 206 T C 0.135 174.807 174.700 -0.045 0.000 1.045 206 T CA -0.434 61.644 62.100 -0.038 0.000 1.114 206 T CB 1.131 69.981 68.868 -0.030 0.000 0.965 206 T HN 0.654 nan 8.240 nan 0.000 0.540 207 T N 0.457 114.979 114.554 -0.053 0.000 2.916 207 T HA 0.586 4.936 4.350 0.000 0.000 0.298 207 T C 1.052 175.709 174.700 -0.072 0.000 1.031 207 T CA -0.213 61.852 62.100 -0.059 0.000 0.993 207 T CB 1.102 69.937 68.868 -0.055 0.000 1.045 207 T HN 0.876 nan 8.240 nan 0.000 0.454 208 G N 1.865 110.628 108.800 -0.061 0.000 3.088 208 G HA2 0.369 4.329 3.960 0.000 0.000 0.212 208 G HA3 0.369 4.329 3.960 0.000 0.000 0.212 208 G C 1.406 176.255 174.900 -0.085 0.000 1.173 208 G CA 0.511 45.572 45.100 -0.066 0.000 0.779 208 G HN 0.919 nan 8.290 nan 0.000 0.540 209 A N 0.894 123.655 122.820 -0.099 0.000 1.969 209 A HA 0.331 4.651 4.320 0.000 0.000 0.218 209 A C 2.675 180.154 177.584 -0.174 0.000 1.169 209 A CA 1.931 53.911 52.037 -0.096 0.000 0.635 209 A CB -0.383 18.578 19.000 -0.065 0.000 0.810 209 A HN 0.555 nan 8.150 nan 0.000 0.445 210 A N -0.134 122.469 122.820 -0.362 0.000 1.872 210 A HA -0.061 4.259 4.320 0.000 0.000 0.214 210 A C 2.084 179.431 177.584 -0.395 0.000 1.187 210 A CA 1.515 53.063 52.037 -0.815 0.000 0.614 210 A CB -0.393 17.761 19.000 -1.411 0.000 0.826 210 A HN 0.467 nan 8.150 nan 0.000 0.442 211 K N -0.199 120.066 120.400 -0.224 0.000 2.103 211 K HA -0.119 4.201 4.320 0.000 0.000 0.207 211 K C 2.090 178.687 176.600 -0.004 0.000 1.048 211 K CA 1.212 57.461 56.287 -0.062 0.000 0.930 211 K CB -0.280 32.188 32.500 -0.053 0.000 0.716 211 K HN 0.449 nan 8.250 nan 0.000 0.444 212 A N 0.662 123.469 122.820 -0.021 0.000 2.067 212 A HA -0.061 4.259 4.320 0.000 0.000 0.217 212 A C 2.000 179.612 177.584 0.046 0.000 1.156 212 A CA 1.258 53.302 52.037 0.011 0.000 0.683 212 A CB -0.476 18.524 19.000 0.001 0.000 0.808 212 A HN 0.193 nan 8.150 nan 0.000 0.455 213 T N 0.464 115.065 114.554 0.078 0.000 2.881 213 T HA -0.056 4.294 4.350 0.000 0.000 0.270 213 T C 2.068 176.847 174.700 0.131 0.000 1.068 213 T CA 1.266 63.453 62.100 0.145 0.000 1.131 213 T CB -0.306 68.746 68.868 0.307 0.000 0.871 213 T HN 0.588 nan 8.240 nan 0.000 0.479 214 A N 1.123 124.019 122.820 0.127 0.000 2.070 214 A HA 0.052 4.372 4.320 0.000 0.000 0.220 214 A C 2.197 179.815 177.584 0.057 0.000 1.159 214 A CA 0.899 52.990 52.037 0.090 0.000 0.656 214 A CB -0.735 18.316 19.000 0.085 0.000 0.800 214 A HN 0.509 nan 8.150 nan 0.000 0.453 215 L N -0.425 120.828 121.223 0.050 0.000 2.131 215 L HA -0.146 4.194 4.340 0.000 0.000 0.210 215 L C 2.415 179.306 176.870 0.036 0.000 1.092 215 L CA 1.570 56.431 54.840 0.035 0.000 0.759 215 L CB -0.375 41.702 42.059 0.029 0.000 0.903 215 L HN 0.474 nan 8.230 nan 0.000 0.435 216 V N -4.176 115.765 119.914 0.045 0.000 3.565 216 V HA 0.191 4.311 4.120 0.000 0.000 0.260 216 V C 0.832 176.949 176.094 0.039 0.000 1.231 216 V CA 0.056 62.382 62.300 0.044 0.000 1.100 216 V CB 0.273 32.127 31.823 0.052 0.000 0.807 216 V HN 0.197 nan 8.190 nan 0.000 0.454 217 L N 1.261 122.509 121.223 0.042 0.000 2.470 217 L HA 0.463 4.803 4.340 0.000 0.000 0.253 217 L C -1.995 174.893 176.870 0.029 0.000 1.163 217 L CA -1.318 53.539 54.840 0.028 0.000 0.932 217 L CB 1.952 44.024 42.059 0.022 0.000 1.213 217 L HN 0.022 nan 8.230 nan 0.000 0.485 218 P HA -0.177 nan 4.420 nan 0.000 0.220 218 P C 1.578 178.890 177.300 0.019 0.000 1.144 218 P CA 1.117 64.231 63.100 0.024 0.000 0.800 218 P CB 0.205 31.915 31.700 0.017 0.000 0.772 219 S N -0.983 114.722 115.700 0.009 0.000 2.442 219 S HA -0.102 4.368 4.470 0.000 0.000 0.236 219 S C 1.605 176.207 174.600 0.003 0.000 1.007 219 S CA 0.938 59.138 58.200 0.001 0.000 0.965 219 S CB -1.436 61.757 63.200 -0.012 0.000 0.773 219 S HN 0.159 nan 8.310 nan 0.000 0.504 220 L N 0.586 121.818 121.223 0.015 0.000 2.591 220 L HA 0.265 4.605 4.340 0.000 0.000 0.228 220 L C 1.071 177.987 176.870 0.078 0.000 1.133 220 L CA -0.088 54.774 54.840 0.036 0.000 0.880 220 L CB -0.160 41.931 42.059 0.053 0.000 1.033 220 L HN 0.201 nan 8.230 nan 0.000 0.450 221 K N 1.063 121.496 120.400 0.055 0.000 2.453 221 K HA 0.084 4.404 4.320 0.000 0.000 0.280 221 K C 1.176 177.807 176.600 0.052 0.000 1.045 221 K CA 0.898 57.217 56.287 0.054 0.000 1.059 221 K CB 0.197 32.719 32.500 0.036 0.000 0.901 221 K HN 0.253 nan 8.250 nan 0.000 0.475 222 G N 4.054 112.889 108.800 0.058 0.000 2.168 222 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 222 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 222 G C 0.447 175.385 174.900 0.063 0.000 0.977 222 G CA 0.613 45.744 45.100 0.050 0.000 0.659 222 G HN 0.760 nan 8.290 nan 0.000 0.533 223 R N -1.413 119.142 120.500 0.092 0.000 2.600 223 R HA 0.468 4.808 4.340 0.000 0.000 0.392 223 R C -0.620 175.795 176.300 0.192 0.000 1.032 223 R CA -0.247 55.910 56.100 0.095 0.000 1.139 223 R CB 0.828 31.157 30.300 0.049 0.000 1.400 223 R HN 0.251 nan 8.270 nan 0.000 0.566 224 F N 0.610 120.559 119.950 -0.002 0.000 2.605 224 F HA 0.446 4.973 4.527 0.000 0.000 0.320 224 F C -1.491 174.306 175.800 -0.005 0.000 1.159 224 F CA -1.586 56.411 58.000 -0.005 0.000 0.999 224 F CB 1.712 40.709 39.000 -0.005 0.000 1.258 224 F HN -0.160 nan 8.300 nan 0.000 0.464 225 D N 1.828 122.179 120.400 -0.082 0.000 2.677 225 D HA 0.809 5.449 4.640 0.000 0.000 0.298 225 D C -0.610 175.530 176.300 -0.267 0.000 1.250 225 D CA 0.268 54.138 54.000 -0.218 0.000 0.888 225 D CB 2.474 43.231 40.800 -0.071 0.000 1.397 225 D HN 0.890 nan 8.370 nan 0.000 0.461 226 G N -0.616 108.061 108.800 -0.205 0.000 2.428 226 G HA2 0.541 4.501 3.960 0.000 0.000 0.305 226 G HA3 0.541 4.501 3.960 0.000 0.000 0.305 226 G C -1.804 173.038 174.900 -0.097 0.000 1.260 226 G CA -0.379 44.631 45.100 -0.150 0.000 0.853 226 G HN 0.481 nan 8.290 nan 0.000 0.480 227 M N -0.338 119.220 119.600 -0.070 0.000 2.578 227 M HA 0.821 5.301 4.480 0.000 0.000 0.276 227 M C -1.133 175.154 176.300 -0.021 0.000 1.245 227 M CA -0.484 54.791 55.300 -0.042 0.000 0.871 227 M CB 2.062 34.645 32.600 -0.028 0.000 1.722 227 M HN 1.610 nan 8.290 nan 0.000 0.473 228 A N 3.235 126.046 122.820 -0.015 0.000 2.355 228 A HA 0.909 5.229 4.320 0.000 0.000 0.324 228 A C -1.771 175.819 177.584 0.009 0.000 1.117 228 A CA -0.633 51.410 52.037 0.009 0.000 0.785 228 A CB 1.006 19.997 19.000 -0.014 0.000 1.254 228 A HN 0.811 nan 8.150 nan 0.000 0.453 229 L N 3.214 124.457 121.223 0.034 0.000 2.342 229 L HA 0.416 4.756 4.340 0.000 0.000 0.276 229 L C -0.171 176.730 176.870 0.052 0.000 0.997 229 L CA -0.715 54.142 54.840 0.030 0.000 0.838 229 L CB 1.380 43.457 42.059 0.030 0.000 1.224 229 L HN 0.673 nan 8.230 nan 0.000 0.416 230 R N 3.068 123.590 120.500 0.037 0.000 2.340 230 R HA 0.524 4.864 4.340 0.000 0.000 0.300 230 R C -0.310 176.037 176.300 0.078 0.000 1.069 230 R CA -0.334 55.805 56.100 0.064 0.000 0.984 230 R CB 1.684 32.008 30.300 0.041 0.000 1.003 230 R HN 0.462 nan 8.270 nan 0.000 0.459 231 V N -0.018 119.948 119.914 0.086 0.000 3.074 231 V HA 0.536 4.656 4.120 0.000 0.000 0.314 231 V C -2.501 173.654 176.094 0.101 0.000 1.117 231 V CA -2.820 59.526 62.300 0.077 0.000 1.014 231 V CB 2.387 34.235 31.823 0.042 0.000 1.057 231 V HN 0.446 nan 8.190 nan 0.000 0.438 232 P HA 0.220 nan 4.420 nan 0.000 0.232 232 P C -0.234 177.069 177.300 0.006 0.000 1.738 232 P CA 0.463 63.690 63.100 0.213 0.000 0.948 232 P CB -0.795 31.013 31.700 0.180 0.000 1.943 233 T N -3.659 110.722 114.554 -0.288 0.000 2.907 233 T HA 0.666 5.016 4.350 0.000 0.000 0.292 233 T C 0.899 175.109 174.700 -0.816 0.000 1.043 233 T CA -0.782 61.096 62.100 -0.370 0.000 1.003 233 T CB 2.244 70.997 68.868 -0.192 0.000 1.084 233 T HN -0.075 nan 8.240 nan 0.000 0.483 234 A N 0.754 123.252 122.820 -0.536 0.000 2.095 234 A HA 0.538 4.858 4.320 0.000 0.000 0.212 234 A C 1.110 178.538 177.584 -0.260 0.000 1.162 234 A CA 0.599 52.352 52.037 -0.473 0.000 0.753 234 A CB -0.152 18.773 19.000 -0.126 0.000 0.840 234 A HN 0.984 nan 8.150 nan 0.000 0.468 235 T N -2.138 112.286 114.554 -0.216 0.000 2.830 235 T HA 0.539 4.889 4.350 0.000 0.000 0.322 235 T C -0.761 173.857 174.700 -0.136 0.000 1.501 235 T CA 0.637 62.659 62.100 -0.131 0.000 1.036 235 T CB 1.251 70.089 68.868 -0.049 0.000 1.379 235 T HN 1.925 nan 8.240 nan 0.000 0.493 236 G N 1.822 110.538 108.800 -0.141 0.000 2.906 236 G HA2 0.334 4.294 3.960 0.000 0.000 0.686 236 G HA3 0.334 4.294 3.960 0.000 0.000 0.686 236 G C -0.768 173.973 174.900 -0.264 0.000 1.170 236 G CA -0.145 44.865 45.100 -0.149 0.000 0.775 236 G HN 0.981 nan 8.290 nan 0.000 0.630 237 S N 0.114 115.565 115.700 -0.415 0.000 2.638 237 S HA 0.855 5.325 4.470 0.000 0.000 0.274 237 S C -0.664 173.685 174.600 -0.420 0.000 1.157 237 S CA -0.525 57.291 58.200 -0.640 0.000 0.826 237 S CB 2.257 64.594 63.200 -1.438 0.000 1.139 237 S HN 1.436 nan 8.310 nan 0.000 0.474 238 I N 1.091 121.499 120.570 -0.270 0.000 2.607 238 I HA 0.480 4.650 4.170 0.000 0.000 0.290 238 I C -1.218 174.942 176.117 0.073 0.000 1.129 238 I CA -0.132 61.077 61.300 -0.151 0.000 1.042 238 I CB 1.940 39.565 38.000 -0.626 0.000 1.242 238 I HN 0.566 nan 8.210 nan 0.000 0.421 239 S N 4.969 120.784 115.700 0.191 0.000 2.480 239 S HA 0.333 4.803 4.470 0.000 0.000 0.286 239 S C -0.892 173.661 174.600 -0.079 0.000 1.180 239 S CA -0.384 57.882 58.200 0.110 0.000 1.075 239 S CB 1.088 64.359 63.200 0.118 0.000 0.996 239 S HN 0.585 nan 8.310 nan 0.000 0.487 240 D N 3.038 123.325 120.400 -0.188 0.000 2.461 240 D HA 0.370 5.010 4.640 0.000 0.000 0.240 240 D C -0.886 175.210 176.300 -0.340 0.000 1.094 240 D CA -0.388 53.275 54.000 -0.562 0.000 0.868 240 D CB 0.244 40.782 40.800 -0.437 0.000 1.062 240 D HN 0.341 nan 8.370 nan 0.000 0.530 241 I N 2.728 123.106 120.570 -0.320 0.000 2.354 241 I HA 0.261 4.431 4.170 0.000 0.000 0.292 241 I C 0.122 176.159 176.117 -0.135 0.000 0.989 241 I CA -0.433 60.798 61.300 -0.114 0.000 1.188 241 I CB 1.967 39.941 38.000 -0.043 0.000 1.342 241 I HN 0.174 nan 8.210 nan 0.000 0.457 242 T N 5.966 120.485 114.554 -0.059 0.000 2.788 242 T HA 0.659 5.009 4.350 0.000 0.000 0.296 242 T C -0.206 174.480 174.700 -0.023 0.000 1.009 242 T CA -0.528 61.541 62.100 -0.050 0.000 0.949 242 T CB 1.141 69.986 68.868 -0.039 0.000 0.946 242 T HN 0.648 nan 8.240 nan 0.000 0.453 243 A N 3.276 126.069 122.820 -0.045 0.000 2.350 243 A HA 0.813 5.133 4.320 0.000 0.000 0.324 243 A C -0.882 176.675 177.584 -0.044 0.000 1.118 243 A CA -0.779 51.224 52.037 -0.055 0.000 0.783 243 A CB 1.025 19.976 19.000 -0.082 0.000 1.236 243 A HN 0.717 nan 8.150 nan 0.000 0.457 244 L N 3.302 124.503 121.223 -0.036 0.000 2.265 244 L HA 0.583 4.923 4.340 0.000 0.000 0.289 244 L C -0.706 176.148 176.870 -0.027 0.000 1.033 244 L CA -0.039 54.783 54.840 -0.029 0.000 0.814 244 L CB 0.324 42.373 42.059 -0.017 0.000 1.203 244 L HN 0.653 nan 8.230 nan 0.000 0.423 245 L N 4.409 125.615 121.223 -0.029 0.000 2.416 245 L HA 0.467 4.807 4.340 0.000 0.000 0.263 245 L C 1.037 177.908 176.870 0.002 0.000 1.065 245 L CA -0.785 54.051 54.840 -0.006 0.000 0.798 245 L CB 0.741 42.785 42.059 -0.026 0.000 1.267 245 L HN 0.573 nan 8.230 nan 0.000 0.467 246 K N 0.413 120.830 120.400 0.029 0.000 2.444 246 K HA 0.086 4.406 4.320 0.000 0.000 0.193 246 K C -0.020 176.594 176.600 0.023 0.000 1.024 246 K CA 0.172 56.474 56.287 0.024 0.000 1.077 246 K CB 0.291 32.810 32.500 0.032 0.000 0.833 246 K HN 0.505 nan 8.250 nan 0.000 0.517 247 R N -0.235 120.275 120.500 0.018 0.000 2.781 247 R HA 0.303 4.643 4.340 0.000 0.000 0.269 247 R C -1.358 174.912 176.300 -0.050 0.000 1.025 247 R CA -0.926 55.173 56.100 -0.002 0.000 0.914 247 R CB 0.972 31.288 30.300 0.026 0.000 1.236 247 R HN -0.171 nan 8.270 nan 0.000 0.465 248 E N 1.026 121.195 120.200 -0.051 0.000 2.360 248 E HA 0.295 4.645 4.350 0.000 0.000 0.269 248 E C -0.142 176.385 176.600 -0.123 0.000 1.022 248 E CA -0.483 55.870 56.400 -0.078 0.000 0.887 248 E CB 1.619 31.289 29.700 -0.050 0.000 0.990 248 E HN 0.434 nan 8.360 nan 0.000 0.426 249 V N -0.648 119.157 119.914 -0.183 0.000 3.130 249 V HA 0.641 4.761 4.120 0.000 0.000 0.310 249 V C -0.150 175.841 176.094 -0.172 0.000 1.158 249 V CA -0.996 61.150 62.300 -0.255 0.000 1.029 249 V CB 1.775 33.244 31.823 -0.590 0.000 1.057 249 V HN 0.773 nan 8.190 nan 0.000 0.436 250 T N -0.775 113.698 114.554 -0.136 0.000 2.943 250 T HA 0.747 5.097 4.350 0.000 0.000 0.284 250 T C 1.251 175.909 174.700 -0.071 0.000 1.015 250 T CA 0.001 62.055 62.100 -0.077 0.000 1.042 250 T CB 1.584 70.431 68.868 -0.034 0.000 1.055 250 T HN 1.708 nan 8.240 nan 0.000 0.500 251 A N 0.408 123.210 122.820 -0.030 0.000 1.917 251 A HA -0.139 4.181 4.320 0.000 0.000 0.219 251 A C 2.228 179.835 177.584 0.038 0.000 1.182 251 A CA 2.102 54.143 52.037 0.006 0.000 0.633 251 A CB -1.169 17.846 19.000 0.026 0.000 0.819 251 A HN 1.047 nan 8.150 nan 0.000 0.448 252 E N -0.278 119.943 120.200 0.035 0.000 2.077 252 E HA -0.239 4.111 4.350 0.000 0.000 0.193 252 E C 1.939 178.579 176.600 0.067 0.000 0.989 252 E CA 1.431 57.865 56.400 0.056 0.000 0.800 252 E CB -0.161 29.564 29.700 0.042 0.000 0.746 252 E HN 0.757 nan 8.360 nan 0.000 0.452 253 E N -0.208 120.021 120.200 0.048 0.000 2.077 253 E HA -0.165 4.185 4.350 0.000 0.000 0.193 253 E C 2.200 178.922 176.600 0.203 0.000 0.989 253 E CA 1.279 57.739 56.400 0.099 0.000 0.800 253 E CB 0.134 29.862 29.700 0.048 0.000 0.746 253 E HN 0.157 nan 8.360 nan 0.000 0.452 254 V N 1.607 121.585 119.914 0.107 0.000 2.295 254 V HA -0.295 3.825 4.120 0.000 0.000 0.246 254 V C 1.769 177.993 176.094 0.217 0.000 1.049 254 V CA 2.040 64.460 62.300 0.200 0.000 1.024 254 V CB -0.628 31.224 31.823 0.048 0.000 0.648 254 V HN 0.293 nan 8.190 nan 0.000 0.447 255 N N 0.152 118.960 118.700 0.179 0.000 2.120 255 N HA -0.158 4.582 4.740 0.000 0.000 0.188 255 N C 1.921 177.479 175.510 0.079 0.000 1.024 255 N CA 1.196 54.394 53.050 0.246 0.000 0.852 255 N CB -0.299 38.369 38.487 0.302 0.000 1.003 255 N HN 0.491 nan 8.380 nan 0.000 0.424 256 A N 1.117 123.965 122.820 0.048 0.000 1.902 256 A HA -0.035 4.285 4.320 0.000 0.000 0.217 256 A C 2.307 179.853 177.584 -0.064 0.000 1.181 256 A CA 1.688 53.699 52.037 -0.043 0.000 0.623 256 A CB -0.792 18.215 19.000 0.011 0.000 0.818 256 A HN 0.357 nan 8.150 nan 0.000 0.443 257 A N -0.374 122.464 122.820 0.029 0.000 1.898 257 A HA 0.002 4.322 4.320 0.000 0.000 0.216 257 A C 2.162 179.719 177.584 -0.046 0.000 1.181 257 A CA 1.464 53.488 52.037 -0.022 0.000 0.620 257 A CB -0.543 18.443 19.000 -0.024 0.000 0.819 257 A HN 0.465 nan 8.150 nan 0.000 0.442 258 L N -0.727 120.499 121.223 0.006 0.000 2.056 258 L HA -0.146 4.194 4.340 0.000 0.000 0.207 258 L C 2.597 179.409 176.870 -0.097 0.000 1.078 258 L CA 1.762 56.619 54.840 0.029 0.000 0.749 258 L CB -0.374 41.792 42.059 0.178 0.000 0.901 258 L HN 0.435 nan 8.230 nan 0.000 0.433 259 K N 0.515 120.664 120.400 -0.418 0.000 2.057 259 K HA -0.206 4.114 4.320 0.000 0.000 0.207 259 K C 2.140 178.567 176.600 -0.288 0.000 1.049 259 K CA 1.451 57.318 56.287 -0.701 0.000 0.931 259 K CB -0.107 31.706 32.500 -1.145 0.000 0.714 259 K HN 0.266 nan 8.250 nan 0.000 0.440 260 A N 0.920 123.619 122.820 -0.200 0.000 1.933 260 A HA -0.096 4.224 4.320 0.000 0.000 0.218 260 A C 2.289 179.827 177.584 -0.077 0.000 1.175 260 A CA 1.854 53.821 52.037 -0.116 0.000 0.628 260 A CB -0.703 18.240 19.000 -0.094 0.000 0.814 260 A HN 0.497 nan 8.150 nan 0.000 0.444 261 A N -0.196 122.584 122.820 -0.068 0.000 1.898 261 A HA 0.229 4.549 4.320 0.000 0.000 0.216 261 A C 2.494 180.071 177.584 -0.010 0.000 1.181 261 A CA 1.860 53.877 52.037 -0.033 0.000 0.620 261 A CB -0.992 17.993 19.000 -0.024 0.000 0.819 261 A HN 1.042 nan 8.150 nan 0.000 0.442 262 A N -0.209 122.605 122.820 -0.009 0.000 1.972 262 A HA -0.163 4.157 4.320 0.000 0.000 0.219 262 A C 1.867 179.462 177.584 0.019 0.000 1.169 262 A CA 1.653 53.702 52.037 0.019 0.000 0.635 262 A CB -0.417 18.611 19.000 0.047 0.000 0.810 262 A HN 0.641 nan 8.150 nan 0.000 0.446 263 E N -1.099 119.095 120.200 -0.010 0.000 2.385 263 E HA 0.128 4.478 4.350 0.000 0.000 0.194 263 E C 1.509 178.110 176.600 0.002 0.000 1.013 263 E CA 0.281 56.680 56.400 -0.001 0.000 0.866 263 E CB 0.164 29.850 29.700 -0.024 0.000 0.832 263 E HN 0.586 nan 8.360 nan 0.000 0.500 264 G N 1.431 110.229 108.800 -0.004 0.000 2.887 264 G HA2 0.036 3.996 3.960 0.000 0.000 0.210 264 G HA3 0.036 3.996 3.960 0.000 0.000 0.210 264 G C -1.498 173.407 174.900 0.009 0.000 1.964 264 G CA -0.262 44.837 45.100 -0.001 0.000 0.738 264 G HN -0.046 nan 8.290 nan 0.000 0.790 265 P HA 0.049 nan 4.420 nan 0.000 0.220 265 P C 1.228 178.547 177.300 0.031 0.000 1.148 265 P CA 0.870 63.981 63.100 0.017 0.000 0.803 265 P CB 0.196 31.901 31.700 0.008 0.000 0.782 266 L N -1.128 120.113 121.223 0.030 0.000 2.741 266 L HA 0.213 4.553 4.340 0.000 0.000 0.237 266 L C 0.978 177.886 176.870 0.063 0.000 1.178 266 L CA -0.607 54.260 54.840 0.044 0.000 0.973 266 L CB -0.323 41.761 42.059 0.042 0.000 1.255 266 L HN -0.144 nan 8.230 nan 0.000 0.498 267 K N 0.756 121.190 120.400 0.057 0.000 2.489 267 K HA 0.210 4.530 4.320 0.000 0.000 0.278 267 K C 1.234 177.893 176.600 0.097 0.000 1.000 267 K CA 1.268 57.605 56.287 0.084 0.000 1.012 267 K CB 0.404 32.940 32.500 0.059 0.000 0.903 267 K HN 0.211 nan 8.250 nan 0.000 0.485 268 G N 3.417 112.329 108.800 0.186 0.000 2.217 268 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 268 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 268 G C 0.505 175.476 174.900 0.118 0.000 0.990 268 G CA 0.284 45.436 45.100 0.087 0.000 0.627 268 G HN 0.478 nan 8.290 nan 0.000 0.522 269 I N -0.848 119.847 120.570 0.209 0.000 3.345 269 I HA 0.429 4.599 4.170 0.000 0.000 0.258 269 I C 0.904 177.163 176.117 0.237 0.000 1.134 269 I CA 0.269 61.667 61.300 0.164 0.000 1.457 269 I CB -0.668 37.369 38.000 0.061 0.000 1.425 269 I HN 0.212 nan 8.210 nan 0.000 0.461 270 L N 1.612 122.934 121.223 0.165 0.000 2.295 270 L HA 0.728 5.068 4.340 0.000 0.000 0.285 270 L C -0.114 176.737 176.870 -0.032 0.000 1.035 270 L CA -0.196 54.696 54.840 0.087 0.000 0.806 270 L CB 1.126 43.228 42.059 0.071 0.000 1.214 270 L HN 0.183 nan 8.230 nan 0.000 0.426 271 A N 4.360 127.065 122.820 -0.192 0.000 2.350 271 A HA 0.709 5.029 4.320 0.000 0.000 0.318 271 A C -1.882 175.710 177.584 0.013 0.000 1.132 271 A CA -0.457 51.396 52.037 -0.307 0.000 0.811 271 A CB 1.055 19.592 19.000 -0.772 0.000 1.313 271 A HN 0.742 nan 8.150 nan 0.000 0.454 272 Y N -0.095 120.153 120.300 -0.086 0.000 2.396 272 Y HA 0.597 5.147 4.550 0.000 0.000 0.332 272 Y C -0.346 175.555 175.900 0.002 0.000 1.034 272 Y CA -0.082 58.013 58.100 -0.008 0.000 1.057 272 Y CB 2.059 40.521 38.460 0.003 0.000 1.220 272 Y HN 0.820 nan 8.280 nan 0.000 0.440 273 T N 4.161 118.461 114.554 -0.423 0.000 2.906 273 T HA 0.365 4.715 4.350 0.000 0.000 0.295 273 T C -0.285 174.145 174.700 -0.451 0.000 1.061 273 T CA -0.472 61.443 62.100 -0.309 0.000 1.000 273 T CB 1.570 70.360 68.868 -0.129 0.000 1.103 273 T HN 0.859 nan 8.240 nan 0.000 0.486 274 E N 1.402 121.464 120.200 -0.231 0.000 2.538 274 E HA 0.166 4.516 4.350 0.000 0.000 0.207 274 E C -0.659 175.899 176.600 -0.069 0.000 1.002 274 E CA -0.342 55.972 56.400 -0.142 0.000 0.952 274 E CB 0.546 30.220 29.700 -0.042 0.000 1.031 274 E HN 0.521 nan 8.360 nan 0.000 0.476 275 D N 1.667 122.027 120.400 -0.067 0.000 2.329 275 D HA 0.070 4.710 4.640 0.000 0.000 0.246 275 D C -0.061 176.215 176.300 -0.041 0.000 1.111 275 D CA 0.089 54.060 54.000 -0.047 0.000 0.941 275 D CB 0.785 41.554 40.800 -0.052 0.000 1.169 275 D HN -0.051 nan 8.370 nan 0.000 0.441 276 E N 1.090 121.270 120.200 -0.035 0.000 1.932 276 E HA 0.224 4.574 4.350 0.000 0.000 0.259 276 E C -0.065 176.512 176.600 -0.038 0.000 1.099 276 E CA -0.207 56.178 56.400 -0.024 0.000 0.970 276 E CB 0.017 29.704 29.700 -0.021 0.000 1.143 276 E HN 0.368 nan 8.360 nan 0.000 0.441 277 I N -0.994 119.547 120.570 -0.049 0.000 2.924 277 I HA 0.632 4.802 4.170 0.000 0.000 0.316 277 I C 0.207 176.236 176.117 -0.147 0.000 1.014 277 I CA -1.101 60.113 61.300 -0.144 0.000 1.106 277 I CB 1.202 39.043 38.000 -0.265 0.000 1.311 277 I HN 0.015 nan 8.210 nan 0.000 0.502 278 V N 1.197 120.933 119.914 -0.296 0.000 3.156 278 V HA 0.398 4.518 4.120 0.000 0.000 0.311 278 V C 0.868 176.571 176.094 -0.652 0.000 1.208 278 V CA -0.732 61.394 62.300 -0.290 0.000 1.063 278 V CB 1.478 33.243 31.823 -0.097 0.000 1.098 278 V HN 1.048 nan 8.190 nan 0.000 0.452 279 L N -0.015 120.940 121.223 -0.446 0.000 2.013 279 L HA -0.161 4.179 4.340 0.000 0.000 0.212 279 L C 2.612 179.280 176.870 -0.336 0.000 1.073 279 L CA 2.142 56.738 54.840 -0.407 0.000 0.753 279 L CB -0.306 41.739 42.059 -0.024 0.000 0.890 279 L HN 0.875 nan 8.230 nan 0.000 0.432 280 Q N -0.119 119.539 119.800 -0.236 0.000 2.291 280 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 280 Q C 1.688 177.561 176.000 -0.212 0.000 0.976 280 Q CA 1.510 57.199 55.803 -0.189 0.000 0.875 280 Q CB -0.388 28.267 28.738 -0.138 0.000 0.927 280 Q HN 0.680 nan 8.270 nan 0.000 0.450 281 D N 0.187 120.420 120.400 -0.279 0.000 2.312 281 D HA -0.077 4.563 4.640 0.000 0.000 0.211 281 D C 1.600 177.748 176.300 -0.254 0.000 0.964 281 D CA 0.501 54.347 54.000 -0.257 0.000 0.877 281 D CB 0.113 40.742 40.800 -0.285 0.000 0.924 281 D HN 0.418 nan 8.370 nan 0.000 0.515 282 I N -2.547 117.838 120.570 -0.307 0.000 4.018 282 I HA 0.114 4.284 4.170 0.000 0.000 0.337 282 I C 0.288 176.361 176.117 -0.073 0.000 1.327 282 I CA -0.444 60.742 61.300 -0.191 0.000 1.100 282 I CB -0.153 37.700 38.000 -0.245 0.000 1.025 282 I HN -0.385 nan 8.210 nan 0.000 0.396 283 V N 3.365 123.217 119.914 -0.104 0.000 2.599 283 V HA 0.001 4.121 4.120 0.000 0.000 0.300 283 V C 1.242 177.317 176.094 -0.032 0.000 1.034 283 V CA 0.532 62.803 62.300 -0.049 0.000 1.115 283 V CB 0.438 32.183 31.823 -0.130 0.000 0.934 283 V HN 0.730 nan 8.190 nan 0.000 0.485 284 M N 1.484 121.117 119.600 0.055 0.000 2.899 284 M HA -0.181 4.299 4.480 0.000 0.000 0.195 284 M C 0.208 176.453 176.300 -0.091 0.000 0.603 284 M CA 0.762 55.891 55.300 -0.286 0.000 0.712 284 M CB -0.679 31.608 32.600 -0.521 0.000 2.569 284 M HN 0.872 nan 8.290 nan 0.000 0.406 285 D N 1.409 121.880 120.400 0.118 0.000 2.351 285 D HA 0.168 4.808 4.640 0.000 0.000 0.251 285 D C -1.644 174.853 176.300 0.327 0.000 1.137 285 D CA -1.064 53.054 54.000 0.198 0.000 0.879 285 D CB 1.125 42.038 40.800 0.188 0.000 1.181 285 D HN 0.204 nan 8.370 nan 0.000 0.448 286 P HA -0.003 nan 4.420 nan 0.000 0.245 286 P C -0.203 177.073 177.300 -0.039 0.000 1.212 286 P CA 0.268 63.424 63.100 0.093 0.000 0.774 286 P CB 0.260 31.939 31.700 -0.036 0.000 0.999 287 H N -0.720 118.427 119.070 0.127 0.000 2.607 287 H HA 0.214 4.770 4.556 0.000 0.000 0.367 287 H C 1.656 177.061 175.328 0.127 0.000 1.181 287 H CA 0.304 56.414 56.048 0.105 0.000 1.402 287 H CB 0.736 30.566 29.762 0.114 0.000 1.474 287 H HN -0.160 nan 8.280 nan 0.000 0.596 288 S N 0.046 115.883 115.700 0.228 0.000 2.436 288 S HA -0.012 4.458 4.470 0.000 0.000 0.228 288 S C 0.440 175.138 174.600 0.164 0.000 1.014 288 S CA 0.747 59.042 58.200 0.159 0.000 0.950 288 S CB 0.282 63.532 63.200 0.083 0.000 0.784 288 S HN 0.532 nan 8.310 nan 0.000 0.504 289 S N 0.108 115.927 115.700 0.199 0.000 2.626 289 S HA 0.551 5.021 4.470 0.000 0.000 0.275 289 S C -1.573 173.132 174.600 0.176 0.000 1.175 289 S CA -0.682 57.620 58.200 0.169 0.000 0.982 289 S CB 0.478 63.732 63.200 0.090 0.000 1.093 289 S HN 0.207 nan 8.310 nan 0.000 0.472 290 I N 4.670 125.381 120.570 0.234 0.000 2.437 290 I HA 0.352 4.522 4.170 0.000 0.000 0.279 290 I C -0.280 175.979 176.117 0.237 0.000 1.028 290 I CA -0.838 60.578 61.300 0.194 0.000 1.142 290 I CB 1.791 39.930 38.000 0.231 0.000 1.266 290 I HN 0.309 nan 8.210 nan 0.000 0.461 291 V N 4.888 124.895 119.914 0.155 0.000 2.521 291 V HA -0.001 4.119 4.120 0.000 0.000 0.286 291 V C 0.390 176.518 176.094 0.056 0.000 1.034 291 V CA 0.200 62.582 62.300 0.137 0.000 1.045 291 V CB 0.970 32.901 31.823 0.181 0.000 0.974 291 V HN 0.631 nan 8.190 nan 0.000 0.480 292 D N 4.434 124.904 120.400 0.117 0.000 2.479 292 D HA 0.391 5.031 4.640 0.000 0.000 0.218 292 D C 0.864 177.161 176.300 -0.004 0.000 1.131 292 D CA 0.063 54.118 54.000 0.092 0.000 0.916 292 D CB 1.604 42.535 40.800 0.218 0.000 1.022 292 D HN 0.584 nan 8.370 nan 0.000 0.515 293 A N 4.389 127.110 122.820 -0.165 0.000 1.933 293 A HA -0.166 4.154 4.320 0.000 0.000 0.218 293 A C 1.960 179.539 177.584 -0.008 0.000 1.175 293 A CA 1.112 53.081 52.037 -0.113 0.000 0.628 293 A CB -0.126 18.696 19.000 -0.298 0.000 0.814 293 A HN 0.512 nan 8.150 nan 0.000 0.444 294 K N -0.409 119.975 120.400 -0.028 0.000 2.362 294 K HA 0.042 4.362 4.320 0.000 0.000 0.200 294 K C 1.254 177.852 176.600 -0.003 0.000 1.046 294 K CA 0.803 57.086 56.287 -0.007 0.000 0.952 294 K CB -0.235 32.254 32.500 -0.019 0.000 0.753 294 K HN 0.512 nan 8.250 nan 0.000 0.466 295 L N 0.514 121.736 121.223 -0.003 0.000 2.509 295 L HA 0.026 4.366 4.340 0.000 0.000 0.222 295 L C 0.529 177.489 176.870 0.150 0.000 1.123 295 L CA 0.081 54.915 54.840 -0.011 0.000 0.856 295 L CB -0.261 41.668 42.059 -0.216 0.000 0.985 295 L HN -0.033 nan 8.230 nan 0.000 0.456 296 T N 2.207 116.844 114.554 0.139 0.000 2.902 296 T HA 0.133 4.483 4.350 0.000 0.000 0.301 296 T C 0.289 175.047 174.700 0.097 0.000 1.012 296 T CA 0.235 62.418 62.100 0.138 0.000 1.151 296 T CB 0.666 69.603 68.868 0.115 0.000 0.946 296 T HN 0.028 nan 8.240 nan 0.000 0.542 297 K N 1.318 121.768 120.400 0.084 0.000 2.385 297 K HA 0.781 5.101 4.320 0.000 0.000 0.248 297 K C -0.914 175.693 176.600 0.012 0.000 0.955 297 K CA -0.864 55.452 56.287 0.048 0.000 0.816 297 K CB 2.670 35.206 32.500 0.061 0.000 1.250 297 K HN 0.625 nan 8.250 nan 0.000 0.434 298 A N 2.553 125.369 122.820 -0.006 0.000 2.398 298 A HA 0.656 4.976 4.320 0.000 0.000 0.301 298 A C -1.158 176.409 177.584 -0.028 0.000 1.041 298 A CA -0.706 51.310 52.037 -0.035 0.000 0.711 298 A CB 0.818 19.781 19.000 -0.062 0.000 1.240 298 A HN 0.578 nan 8.150 nan 0.000 0.420 299 L N 3.713 124.916 121.223 -0.032 0.000 2.408 299 L HA 0.533 4.873 4.340 0.000 0.000 0.257 299 L C 1.143 177.991 176.870 -0.037 0.000 1.053 299 L CA 0.340 55.164 54.840 -0.027 0.000 0.922 299 L CB 0.686 42.735 42.059 -0.017 0.000 1.261 299 L HN 1.359 nan 8.230 nan 0.000 0.458 300 G N 3.176 111.950 108.800 -0.044 0.000 2.574 300 G HA2 -0.436 3.524 3.960 0.000 0.000 0.301 300 G HA3 -0.436 3.524 3.960 0.000 0.000 0.301 300 G C 0.683 175.540 174.900 -0.071 0.000 1.166 300 G CA 0.716 45.786 45.100 -0.050 0.000 0.971 300 G HN 0.818 nan 8.290 nan 0.000 0.542 301 N N 0.884 119.549 118.700 -0.059 0.000 2.398 301 N HA 0.203 4.943 4.740 0.000 0.000 0.188 301 N C 0.954 176.425 175.510 -0.065 0.000 1.122 301 N CA 1.070 54.079 53.050 -0.069 0.000 0.866 301 N CB 0.154 38.615 38.487 -0.044 0.000 0.970 301 N HN 0.728 nan 8.380 nan 0.000 0.462 302 M N 1.630 121.196 119.600 -0.057 0.000 2.101 302 M HA 0.352 4.832 4.480 0.000 0.000 0.340 302 M C -1.002 175.266 176.300 -0.054 0.000 1.057 302 M CA -0.878 54.394 55.300 -0.047 0.000 0.984 302 M CB 1.333 33.915 32.600 -0.030 0.000 1.560 302 M HN -0.012 nan 8.290 nan 0.000 0.435 303 V N 2.121 122.000 119.914 -0.058 0.000 3.046 303 V HA 0.750 4.870 4.120 0.000 0.000 0.316 303 V C -1.346 174.719 176.094 -0.048 0.000 1.104 303 V CA -0.887 61.379 62.300 -0.056 0.000 1.006 303 V CB 2.125 33.901 31.823 -0.079 0.000 1.058 303 V HN 0.938 nan 8.190 nan 0.000 0.440 304 K N 1.647 122.025 120.400 -0.036 0.000 2.541 304 K HA 0.781 5.101 4.320 0.000 0.000 0.250 304 K C -2.076 174.494 176.600 -0.049 0.000 0.950 304 K CA -0.515 55.728 56.287 -0.073 0.000 0.805 304 K CB 2.239 34.722 32.500 -0.029 0.000 1.166 304 K HN 0.762 nan 8.250 nan 0.000 0.430 305 V N 4.872 124.702 119.914 -0.141 0.000 2.709 305 V HA 0.528 4.648 4.120 0.000 0.000 0.308 305 V C -1.120 174.849 176.094 -0.208 0.000 1.062 305 V CA -0.795 61.477 62.300 -0.046 0.000 0.901 305 V CB 1.520 33.348 31.823 0.007 0.000 1.003 305 V HN 0.607 nan 8.190 nan 0.000 0.425 306 F N 2.632 122.561 119.950 -0.037 0.000 2.458 306 F HA 0.799 5.326 4.527 0.000 0.000 0.336 306 F C 0.423 176.171 175.800 -0.088 0.000 1.114 306 F CA -0.488 57.448 58.000 -0.107 0.000 0.987 306 F CB 2.019 40.902 39.000 -0.196 0.000 1.130 306 F HN 0.553 nan 8.300 nan 0.000 0.458 307 A N 3.973 126.840 122.820 0.077 0.000 2.357 307 A HA 0.593 4.913 4.320 0.000 0.000 0.295 307 A C -1.485 176.219 177.584 0.200 0.000 1.121 307 A CA -0.673 51.446 52.037 0.136 0.000 0.742 307 A CB 0.299 19.377 19.000 0.130 0.000 1.181 307 A HN 0.806 nan 8.150 nan 0.000 0.454 308 W N 1.227 122.655 121.300 0.214 0.000 2.161 308 W HA 0.538 5.198 4.660 0.000 0.000 0.344 308 W C 0.128 176.857 176.519 0.349 0.000 1.262 308 W CA 0.750 58.218 57.345 0.205 0.000 1.270 308 W CB 0.487 30.001 29.460 0.090 0.000 1.126 308 W HN 0.678 nan 8.180 nan 0.000 0.598 309 Y N -1.045 119.451 120.300 0.327 0.000 2.521 309 Y HA 0.237 4.787 4.550 0.000 0.000 0.328 309 Y C -1.080 174.926 175.900 0.177 0.000 1.151 309 Y CA -1.693 56.540 58.100 0.221 0.000 1.054 309 Y CB 0.807 39.364 38.460 0.162 0.000 1.338 309 Y HN 0.253 nan 8.280 nan 0.000 0.453 310 D N 3.470 124.019 120.400 0.247 0.000 2.352 310 D HA 0.035 4.675 4.640 0.000 0.000 0.245 310 D C 0.750 177.195 176.300 0.243 0.000 1.224 310 D CA 0.006 54.114 54.000 0.179 0.000 0.879 310 D CB 0.610 41.570 40.800 0.268 0.000 1.057 310 D HN 0.813 nan 8.370 nan 0.000 0.491 311 N N 3.417 122.174 118.700 0.095 0.000 2.364 311 N HA -0.183 4.557 4.740 0.000 0.000 0.183 311 N C 0.806 176.470 175.510 0.256 0.000 1.022 311 N CA 0.926 54.095 53.050 0.198 0.000 0.883 311 N CB 0.185 38.675 38.487 0.006 0.000 0.965 311 N HN 0.550 nan 8.380 nan 0.000 0.438 312 E N 0.117 120.481 120.200 0.274 0.000 2.035 312 E HA -0.030 4.320 4.350 0.000 0.000 0.191 312 E C 1.691 178.486 176.600 0.325 0.000 0.966 312 E CA 0.154 56.750 56.400 0.325 0.000 0.823 312 E CB -0.287 29.662 29.700 0.415 0.000 0.791 312 E HN 0.328 nan 8.360 nan 0.000 0.459 313 W N 1.632 123.015 121.300 0.138 0.000 2.381 313 W HA -0.097 4.563 4.660 -0.000 0.000 0.301 313 W C 2.018 178.551 176.519 0.023 0.000 1.205 313 W CA 1.735 59.057 57.345 -0.038 0.000 1.285 313 W CB -0.180 29.198 29.460 -0.137 0.000 1.133 313 W HN 0.154 nan 8.180 nan 0.000 0.521 314 G N -0.570 108.385 108.800 0.257 0.000 2.433 314 G HA2 -0.387 3.573 3.960 0.000 0.000 0.216 314 G HA3 -0.387 3.573 3.960 0.000 0.000 0.216 314 G C 1.261 176.208 174.900 0.079 0.000 1.186 314 G CA 1.162 46.363 45.100 0.168 0.000 0.779 314 G HN 0.370 nan 8.290 nan 0.000 0.543 315 Y N 2.036 122.368 120.300 0.054 0.000 2.181 315 Y HA 0.012 4.562 4.550 -0.000 0.000 0.288 315 Y C 2.922 178.780 175.900 -0.070 0.000 1.146 315 Y CA 1.343 59.454 58.100 0.018 0.000 1.164 315 Y CB -0.319 38.189 38.460 0.080 0.000 0.982 315 Y HN 0.250 nan 8.280 nan 0.000 0.515 316 A N 0.351 123.120 122.820 -0.084 0.000 1.933 316 A HA -0.220 4.100 4.320 0.000 0.000 0.218 316 A C 2.140 179.483 177.584 -0.402 0.000 1.175 316 A CA 1.811 53.693 52.037 -0.257 0.000 0.628 316 A CB -0.777 18.041 19.000 -0.304 0.000 0.814 316 A HN 0.623 nan 8.150 nan 0.000 0.444 317 N N -0.589 117.845 118.700 -0.444 0.000 2.188 317 N HA -0.121 4.619 4.740 0.000 0.000 0.184 317 N C 1.783 177.107 175.510 -0.310 0.000 1.018 317 N CA 0.886 53.698 53.050 -0.396 0.000 0.858 317 N CB -0.213 38.062 38.487 -0.354 0.000 0.989 317 N HN 0.304 nan 8.380 nan 0.000 0.426 318 R N 0.861 121.169 120.500 -0.319 0.000 2.092 318 R HA 0.007 4.347 4.340 0.000 0.000 0.231 318 R C 2.270 178.352 176.300 -0.364 0.000 1.119 318 R CA 0.438 56.344 56.100 -0.324 0.000 0.970 318 R CB -1.072 29.029 30.300 -0.331 0.000 0.864 318 R HN 0.107 nan 8.270 nan 0.000 0.440 319 V N 1.402 121.042 119.914 -0.456 0.000 2.295 319 V HA -0.234 3.886 4.120 0.000 0.000 0.246 319 V C 2.554 178.502 176.094 -0.243 0.000 1.049 319 V CA 1.926 64.019 62.300 -0.346 0.000 1.024 319 V CB -0.926 30.718 31.823 -0.299 0.000 0.648 319 V HN 0.307 nan 8.190 nan 0.000 0.447 320 A N -0.106 122.568 122.820 -0.244 0.000 1.902 320 A HA -0.262 4.058 4.320 0.000 0.000 0.217 320 A C 1.988 179.461 177.584 -0.185 0.000 1.181 320 A CA 2.082 53.999 52.037 -0.201 0.000 0.623 320 A CB -0.653 18.214 19.000 -0.223 0.000 0.818 320 A HN 0.540 nan 8.150 nan 0.000 0.443 321 D N -0.528 119.750 120.400 -0.203 0.000 2.117 321 D HA -0.127 4.513 4.640 0.000 0.000 0.197 321 D C 1.806 177.999 176.300 -0.178 0.000 0.987 321 D CA 1.222 55.111 54.000 -0.185 0.000 0.829 321 D CB -0.381 40.298 40.800 -0.202 0.000 0.961 321 D HN 0.343 nan 8.370 nan 0.000 0.460 322 L N 0.473 121.578 121.223 -0.196 0.000 2.093 322 L HA -0.091 4.249 4.340 0.000 0.000 0.208 322 L C 2.182 178.937 176.870 -0.191 0.000 1.085 322 L CA 1.138 55.859 54.840 -0.199 0.000 0.755 322 L CB -0.442 41.495 42.059 -0.203 0.000 0.904 322 L HN -0.133 nan 8.230 nan 0.000 0.435 323 V N -0.090 119.725 119.914 -0.165 0.000 2.287 323 V HA -0.309 3.811 4.120 0.000 0.000 0.248 323 V C 2.527 178.553 176.094 -0.114 0.000 1.053 323 V CA 2.147 64.366 62.300 -0.135 0.000 1.027 323 V CB -0.618 31.136 31.823 -0.115 0.000 0.646 323 V HN 0.510 nan 8.190 nan 0.000 0.447 324 E N -0.459 119.674 120.200 -0.110 0.000 2.150 324 E HA -0.209 4.141 4.350 0.000 0.000 0.193 324 E C 2.119 178.678 176.600 -0.069 0.000 0.985 324 E CA 1.129 57.480 56.400 -0.083 0.000 0.814 324 E CB -0.174 29.475 29.700 -0.085 0.000 0.752 324 E HN 0.439 nan 8.360 nan 0.000 0.466 325 L N 0.739 121.907 121.223 -0.091 0.000 2.046 325 L HA -0.144 4.196 4.340 0.000 0.000 0.208 325 L C 2.199 179.035 176.870 -0.058 0.000 1.077 325 L CA 1.347 56.149 54.840 -0.064 0.000 0.747 325 L CB -0.299 41.707 42.059 -0.088 0.000 0.896 325 L HN -0.091 nan 8.230 nan 0.000 0.432 326 V N -0.430 119.398 119.914 -0.142 0.000 2.358 326 V HA -0.276 3.844 4.120 0.000 0.000 0.246 326 V C 2.541 178.646 176.094 0.018 0.000 1.047 326 V CA 1.874 64.112 62.300 -0.103 0.000 1.035 326 V CB -0.473 31.239 31.823 -0.185 0.000 0.658 326 V HN 0.428 nan 8.190 nan 0.000 0.452 327 L N 0.013 121.227 121.223 -0.015 0.000 2.046 327 L HA -0.207 4.133 4.340 0.000 0.000 0.208 327 L C 3.112 179.995 176.870 0.021 0.000 1.077 327 L CA 2.046 56.887 54.840 0.002 0.000 0.747 327 L CB -0.820 41.228 42.059 -0.018 0.000 0.896 327 L HN 0.384 nan 8.230 nan 0.000 0.432 328 R N 0.341 120.853 120.500 0.019 0.000 2.092 328 R HA -0.112 4.228 4.340 0.000 0.000 0.231 328 R C 2.042 178.373 176.300 0.050 0.000 1.119 328 R CA 1.270 57.386 56.100 0.027 0.000 0.970 328 R CB -0.883 29.430 30.300 0.021 0.000 0.864 328 R HN 0.235 nan 8.270 nan 0.000 0.440 329 K N -0.628 119.826 120.400 0.090 0.000 2.459 329 K HA 0.149 4.469 4.320 0.000 0.000 0.193 329 K C 0.903 177.555 176.600 0.086 0.000 1.030 329 K CA 0.709 57.062 56.287 0.111 0.000 1.026 329 K CB -0.041 32.594 32.500 0.225 0.000 0.809 329 K HN 0.725 nan 8.250 nan 0.000 0.504 330 G N 0.000 108.848 108.800 0.080 0.000 5.446 330 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 330 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 330 G CA 0.000 45.136 45.100 0.060 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925