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 1heu_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 T N 0.190 114.720 114.554 -0.040 0.000 2.971 2 T HA 0.652 5.019 4.350 0.028 0.000 0.252 2 T C 0.673 175.332 174.700 -0.068 0.000 1.022 2 T CA 0.686 62.741 62.100 -0.074 0.000 0.980 2 T CB 0.237 69.025 68.868 -0.133 0.000 1.044 2 T HN 0.676 nan 8.240 nan 0.000 0.501 3 A N 1.117 123.911 122.820 -0.044 0.000 2.548 3 A HA 0.508 4.845 4.320 0.028 0.000 0.247 3 A C 1.756 179.317 177.584 -0.040 0.000 1.067 3 A CA 0.456 52.470 52.037 -0.039 0.000 0.757 3 A CB -1.196 17.789 19.000 -0.025 0.000 0.996 3 A HN 1.564 nan 8.150 nan 0.000 0.504 4 G N 1.897 110.671 108.800 -0.043 0.000 2.179 4 G HA2 -0.238 3.739 3.960 0.028 0.000 0.260 4 G HA3 -0.238 3.739 3.960 0.028 0.000 0.260 4 G C 0.207 175.082 174.900 -0.042 0.000 0.977 4 G CA 0.933 46.009 45.100 -0.040 0.000 0.641 4 G HN 0.884 nan 8.290 nan 0.000 0.533 5 K N -0.274 120.095 120.400 -0.051 0.000 2.221 5 K HA 0.673 5.010 4.320 0.028 0.000 0.243 5 K C 0.315 176.875 176.600 -0.066 0.000 0.968 5 K CA -1.001 55.255 56.287 -0.052 0.000 0.846 5 K CB 2.643 35.113 32.500 -0.050 0.000 1.141 5 K HN 0.016 nan 8.250 nan 0.000 0.434 6 V N 3.020 122.902 119.914 -0.053 0.000 2.655 6 V HA 0.069 4.205 4.120 0.028 0.000 0.300 6 V C 0.258 176.305 176.094 -0.078 0.000 1.044 6 V CA 0.128 62.396 62.300 -0.053 0.000 1.095 6 V CB 0.149 31.957 31.823 -0.026 0.000 0.952 6 V HN 0.537 nan 8.190 nan 0.000 0.485 7 I N 5.415 125.919 120.570 -0.110 0.000 2.359 7 I HA 0.367 4.553 4.170 0.028 0.000 0.294 7 I C 0.215 176.295 176.117 -0.062 0.000 0.987 7 I CA -0.526 60.680 61.300 -0.156 0.000 1.225 7 I CB 1.270 39.043 38.000 -0.379 0.000 1.366 7 I HN 0.535 nan 8.210 nan 0.000 0.466 8 K N 6.182 126.564 120.400 -0.029 0.000 2.234 8 K HA 0.573 4.910 4.320 0.028 0.000 0.277 8 K C -0.807 175.829 176.600 0.060 0.000 1.038 8 K CA -0.485 55.819 56.287 0.029 0.000 0.888 8 K CB 1.365 33.886 32.500 0.034 0.000 1.091 8 K HN 0.778 nan 8.250 nan 0.000 0.467 9 C N -0.113 119.251 119.300 0.107 0.000 3.332 9 C HA 0.516 4.993 4.460 0.028 0.000 0.329 9 C C -0.930 174.159 174.990 0.165 0.000 1.434 9 C CA -1.312 57.802 59.018 0.160 0.000 1.314 9 C CB 1.054 28.949 27.740 0.259 0.000 1.664 9 C HN 0.854 nan 8.230 nan 0.000 0.457 10 K N 0.922 121.440 120.400 0.195 0.000 2.174 10 K HA 0.714 5.051 4.320 0.028 0.000 0.275 10 K C -0.231 176.538 176.600 0.282 0.000 1.015 10 K CA 0.260 56.688 56.287 0.234 0.000 0.933 10 K CB 1.178 33.853 32.500 0.293 0.000 1.025 10 K HN 1.185 nan 8.250 nan 0.000 0.463 11 A N 1.785 124.771 122.820 0.276 0.000 2.594 11 A HA 0.702 5.038 4.320 0.028 0.000 0.291 11 A C -1.660 176.083 177.584 0.264 0.000 1.105 11 A CA -0.793 51.423 52.037 0.297 0.000 0.694 11 A CB 1.644 20.679 19.000 0.058 0.000 1.291 11 A HN 0.689 nan 8.150 nan 0.000 0.410 12 A N 0.901 123.894 122.820 0.288 0.000 2.341 12 A HA 0.585 4.922 4.320 0.028 0.000 0.326 12 A C -0.416 177.232 177.584 0.106 0.000 1.402 12 A CA -0.305 51.790 52.037 0.097 0.000 0.957 12 A CB -0.323 18.591 19.000 -0.142 0.000 1.151 12 A HN 1.136 nan 8.150 nan 0.000 0.533 13 V N 3.337 123.257 119.914 0.009 0.000 2.509 13 V HA 0.290 4.427 4.120 0.028 0.000 0.284 13 V C -0.124 175.869 176.094 -0.168 0.000 1.047 13 V CA -0.445 61.726 62.300 -0.215 0.000 0.952 13 V CB 1.357 32.851 31.823 -0.549 0.000 0.988 13 V HN 0.754 nan 8.190 nan 0.000 0.469 14 L N 4.531 125.633 121.223 -0.202 0.000 2.277 14 L HA 0.428 4.785 4.340 0.028 0.000 0.284 14 L C 0.028 176.766 176.870 -0.220 0.000 1.028 14 L CA 0.234 54.946 54.840 -0.213 0.000 0.835 14 L CB 0.854 42.774 42.059 -0.231 0.000 1.215 14 L HN 0.730 nan 8.230 nan 0.000 0.425 15 W N 2.884 124.146 121.300 -0.063 0.000 2.476 15 W HA 0.092 4.768 4.660 0.028 0.000 0.281 15 W C 0.630 177.125 176.519 -0.040 0.000 1.230 15 W CA 0.380 57.706 57.345 -0.032 0.000 1.287 15 W CB 0.363 29.805 29.460 -0.029 0.000 1.108 15 W HN 0.575 nan 8.180 nan 0.000 0.567 16 E N -1.052 119.223 120.200 0.126 0.000 2.423 16 E HA 0.232 4.599 4.350 0.028 0.000 0.280 16 E C -1.016 175.561 176.600 -0.039 0.000 1.030 16 E CA -0.930 55.498 56.400 0.047 0.000 0.812 16 E CB 1.031 30.767 29.700 0.060 0.000 1.313 16 E HN -0.085 nan 8.360 nan 0.000 0.456 17 E N 0.851 121.024 120.200 -0.044 0.000 2.422 17 E HA 0.057 4.424 4.350 0.028 0.000 0.260 17 E C -0.597 175.954 176.600 -0.083 0.000 1.108 17 E CA -0.061 56.294 56.400 -0.075 0.000 0.943 17 E CB 0.380 30.052 29.700 -0.048 0.000 0.961 17 E HN 0.495 nan 8.360 nan 0.000 0.443 18 K N 0.313 120.649 120.400 -0.107 0.000 3.129 18 K HA -0.172 4.165 4.320 0.028 0.000 0.273 18 K C -0.710 175.828 176.600 -0.104 0.000 1.123 18 K CA 0.712 56.944 56.287 -0.091 0.000 0.800 18 K CB -0.764 31.705 32.500 -0.051 0.000 1.238 18 K HN 0.305 nan 8.250 nan 0.000 0.492 19 K N -0.224 120.082 120.400 -0.156 0.000 2.435 19 K HA 0.468 4.805 4.320 0.028 0.000 0.251 19 K C -2.646 173.803 176.600 -0.252 0.000 0.954 19 K CA -2.172 54.025 56.287 -0.149 0.000 0.820 19 K CB 1.470 33.913 32.500 -0.096 0.000 1.292 19 K HN -0.242 nan 8.250 nan 0.000 0.436 20 P HA 0.128 nan 4.420 nan 0.000 0.270 20 P C -0.397 176.747 177.300 -0.260 0.000 1.223 20 P CA -0.117 62.859 63.100 -0.206 0.000 0.785 20 P CB 0.213 31.866 31.700 -0.078 0.000 0.923 21 F N -0.112 119.728 119.950 -0.183 0.000 2.506 21 F HA 0.139 4.682 4.527 0.027 0.000 0.351 21 F C 1.507 177.253 175.800 -0.090 0.000 1.136 21 F CA 0.601 58.498 58.000 -0.171 0.000 1.298 21 F CB 0.237 39.074 39.000 -0.271 0.000 1.145 21 F HN 0.095 nan 8.300 nan 0.000 0.593 22 S N 4.389 120.178 115.700 0.148 0.000 2.461 22 S HA 0.448 4.935 4.470 0.028 0.000 0.322 22 S C -0.482 174.183 174.600 0.108 0.000 1.063 22 S CA -0.803 57.488 58.200 0.151 0.000 1.120 22 S CB -0.315 63.076 63.200 0.318 0.000 0.968 22 S HN 0.390 nan 8.310 nan 0.000 0.467 23 I N 6.323 126.919 120.570 0.044 0.000 2.308 23 I HA 0.314 4.501 4.170 0.028 0.000 0.293 23 I C 0.483 176.644 176.117 0.073 0.000 1.078 23 I CA 0.174 61.483 61.300 0.015 0.000 1.292 23 I CB -0.316 37.630 38.000 -0.090 0.000 1.423 23 I HN 0.782 nan 8.210 nan 0.000 0.493 24 E N 4.350 124.618 120.200 0.112 0.000 2.447 24 E HA 0.394 4.760 4.350 0.028 0.000 0.279 24 E C -1.178 175.500 176.600 0.129 0.000 1.053 24 E CA -1.019 55.455 56.400 0.124 0.000 0.840 24 E CB 1.405 31.198 29.700 0.155 0.000 1.409 24 E HN 0.379 nan 8.360 nan 0.000 0.461 25 E N 1.045 121.317 120.200 0.120 0.000 2.344 25 E HA 0.295 4.662 4.350 0.028 0.000 0.270 25 E C -0.409 176.258 176.600 0.112 0.000 1.021 25 E CA -0.577 55.892 56.400 0.114 0.000 0.887 25 E CB 1.088 30.846 29.700 0.097 0.000 0.997 25 E HN 0.461 nan 8.360 nan 0.000 0.429 26 V N 0.773 120.750 119.914 0.107 0.000 3.046 26 V HA 0.573 4.710 4.120 0.028 0.000 0.316 26 V C -0.636 175.527 176.094 0.116 0.000 1.104 26 V CA -0.939 61.423 62.300 0.103 0.000 1.006 26 V CB 1.918 33.781 31.823 0.067 0.000 1.058 26 V HN 0.712 nan 8.190 nan 0.000 0.440 27 E N 0.950 121.225 120.200 0.126 0.000 2.151 27 E HA 0.633 5.000 4.350 0.028 0.000 0.275 27 E C -1.445 175.241 176.600 0.144 0.000 0.936 27 E CA -0.695 55.768 56.400 0.105 0.000 0.777 27 E CB 2.254 32.000 29.700 0.076 0.000 1.108 27 E HN 0.624 nan 8.360 nan 0.000 0.401 28 V N 2.828 122.801 119.914 0.099 0.000 2.334 28 V HA 0.390 4.527 4.120 0.028 0.000 0.281 28 V C 0.293 176.370 176.094 -0.028 0.000 1.016 28 V CA -0.766 61.574 62.300 0.067 0.000 0.832 28 V CB 1.108 32.997 31.823 0.111 0.000 0.999 28 V HN 0.797 nan 8.190 nan 0.000 0.439 29 A N 8.319 131.104 122.820 -0.058 0.000 2.406 29 A HA 0.652 4.989 4.320 0.028 0.000 0.243 29 A C -2.106 175.435 177.584 -0.072 0.000 1.082 29 A CA -0.993 51.009 52.037 -0.059 0.000 0.786 29 A CB -0.144 18.821 19.000 -0.059 0.000 1.029 29 A HN 0.636 nan 8.150 nan 0.000 0.495 30 P HA 0.231 nan 4.420 nan 0.000 0.272 30 P C -2.681 174.584 177.300 -0.058 0.000 1.230 30 P CA -1.261 61.803 63.100 -0.060 0.000 0.788 30 P CB -0.411 31.258 31.700 -0.052 0.000 0.949 31 P HA 0.148 nan 4.420 nan 0.000 0.271 31 P C -0.119 177.150 177.300 -0.051 0.000 1.216 31 P CA 0.221 63.291 63.100 -0.051 0.000 0.771 31 P CB 0.876 32.552 31.700 -0.040 0.000 0.864 32 K N 1.487 121.857 120.400 -0.050 0.000 2.488 32 K HA 0.533 4.870 4.320 0.028 0.000 0.255 32 K C 0.489 177.057 176.600 -0.054 0.000 1.036 32 K CA -0.803 55.456 56.287 -0.046 0.000 0.990 32 K CB 0.339 32.816 32.500 -0.038 0.000 1.304 32 K HN 0.486 nan 8.250 nan 0.000 0.505 33 A N 1.306 124.092 122.820 -0.055 0.000 2.565 33 A HA -0.036 4.301 4.320 0.028 0.000 0.237 33 A C -0.029 177.532 177.584 -0.038 0.000 1.053 33 A CA 0.374 52.344 52.037 -0.112 0.000 0.755 33 A CB -0.507 18.457 19.000 -0.059 0.000 0.980 33 A HN 0.892 nan 8.150 nan 0.000 0.506 34 H N -0.266 118.787 119.070 -0.029 0.000 2.899 34 H HA -0.130 4.442 4.556 0.028 0.000 0.282 34 H C -0.080 175.227 175.328 -0.035 0.000 1.198 34 H CA 1.600 57.630 56.048 -0.030 0.000 1.140 34 H CB -1.482 28.262 29.762 -0.031 0.000 1.317 34 H HN 0.896 nan 8.280 nan 0.000 0.375 35 E N -0.208 119.999 120.200 0.011 0.000 2.299 35 E HA 0.690 5.057 4.350 0.028 0.000 0.265 35 E C -0.309 176.282 176.600 -0.015 0.000 0.911 35 E CA -1.032 55.365 56.400 -0.005 0.000 0.789 35 E CB 2.980 32.663 29.700 -0.027 0.000 1.246 35 E HN -0.029 nan 8.360 nan 0.000 0.427 36 V N 1.665 121.573 119.914 -0.009 0.000 2.577 36 V HA 0.385 4.522 4.120 0.028 0.000 0.303 36 V C -0.571 175.526 176.094 0.006 0.000 1.042 36 V CA -0.781 61.517 62.300 -0.003 0.000 0.872 36 V CB 1.754 33.579 31.823 0.003 0.000 0.998 36 V HN 0.541 nan 8.190 nan 0.000 0.423 37 R N 4.467 124.975 120.500 0.014 0.000 2.294 37 R HA 0.745 5.102 4.340 0.028 0.000 0.319 37 R C -1.230 175.113 176.300 0.072 0.000 0.984 37 R CA -0.379 55.747 56.100 0.043 0.000 0.861 37 R CB 0.920 31.241 30.300 0.034 0.000 1.104 37 R HN 0.724 nan 8.270 nan 0.000 0.451 38 I N 3.739 124.355 120.570 0.077 0.000 2.465 38 I HA 0.277 4.464 4.170 0.028 0.000 0.291 38 I C -0.268 175.813 176.117 -0.060 0.000 1.014 38 I CA -0.871 60.439 61.300 0.016 0.000 1.093 38 I CB 2.038 40.025 38.000 -0.022 0.000 1.267 38 I HN 0.455 nan 8.210 nan 0.000 0.431 39 K N 6.965 127.254 120.400 -0.185 0.000 2.284 39 K HA 0.343 4.680 4.320 0.028 0.000 0.287 39 K C -0.487 175.816 176.600 -0.494 0.000 1.081 39 K CA -0.671 55.258 56.287 -0.596 0.000 0.910 39 K CB 0.572 32.782 32.500 -0.483 0.000 1.088 39 K HN 0.450 nan 8.250 nan 0.000 0.478 40 M N 3.924 123.109 119.600 -0.691 0.000 2.238 40 M HA 0.028 4.524 4.480 0.028 0.000 0.347 40 M C 0.797 176.766 176.300 -0.551 0.000 1.173 40 M CA 0.069 54.956 55.300 -0.688 0.000 1.147 40 M CB 1.071 33.029 32.600 -1.071 0.000 1.547 40 M HN 0.441 nan 8.290 nan 0.000 0.455 41 V N 1.152 120.966 119.914 -0.166 0.000 3.013 41 V HA 0.444 4.580 4.120 0.028 0.000 0.238 41 V C 0.468 176.719 176.094 0.261 0.000 1.161 41 V CA 0.815 63.144 62.300 0.048 0.000 1.170 41 V CB 0.715 32.540 31.823 0.003 0.000 0.917 41 V HN 0.922 nan 8.190 nan 0.000 0.478 42 A N -0.943 122.018 122.820 0.234 0.000 2.574 42 A HA 0.741 5.078 4.320 0.028 0.000 0.297 42 A C -0.742 176.980 177.584 0.231 0.000 1.062 42 A CA -0.140 52.028 52.037 0.218 0.000 0.686 42 A CB 2.091 21.148 19.000 0.096 0.000 1.285 42 A HN 0.032 nan 8.150 nan 0.000 0.403 43 T N 0.394 115.078 114.554 0.217 0.000 2.952 43 T HA 0.637 5.004 4.350 0.028 0.000 0.305 43 T C 0.149 174.938 174.700 0.148 0.000 1.064 43 T CA 0.349 62.581 62.100 0.221 0.000 1.008 43 T CB 1.176 70.284 68.868 0.399 0.000 1.078 43 T HN 1.654 nan 8.240 nan 0.000 0.459 44 G N 2.944 111.804 108.800 0.100 0.000 2.476 44 G HA2 0.624 4.600 3.960 0.028 0.000 0.286 44 G HA3 0.624 4.600 3.960 0.028 0.000 0.286 44 G C -0.403 174.538 174.900 0.067 0.000 1.177 44 G CA -0.685 44.443 45.100 0.047 0.000 0.870 44 G HN 0.837 nan 8.290 nan 0.000 0.528 45 I N 0.913 121.457 120.570 -0.042 0.000 2.297 45 I HA 0.209 4.396 4.170 0.028 0.000 0.291 45 I C 0.261 176.294 176.117 -0.139 0.000 1.033 45 I CA -0.389 60.814 61.300 -0.162 0.000 1.253 45 I CB 0.943 38.637 38.000 -0.509 0.000 1.396 45 I HN 0.346 nan 8.210 nan 0.000 0.476 46 C N 6.222 125.503 119.300 -0.032 0.000 2.397 46 C HA 0.405 4.882 4.460 0.028 0.000 0.343 46 C C 1.950 176.951 174.990 0.018 0.000 1.188 46 C CA -0.634 58.390 59.018 0.009 0.000 1.992 46 C CB 1.526 29.307 27.740 0.068 0.000 2.358 46 C HN 0.952 nan 8.230 nan 0.000 0.518 47 R N 1.992 122.469 120.500 -0.038 0.000 2.127 47 R HA -0.065 4.292 4.340 0.028 0.000 0.238 47 R C 2.109 178.219 176.300 -0.316 0.000 1.134 47 R CA 2.423 58.424 56.100 -0.164 0.000 0.975 47 R CB -0.626 29.568 30.300 -0.177 0.000 0.865 47 R HN 0.827 nan 8.270 nan 0.000 0.447 48 S N 0.692 116.327 115.700 -0.108 0.000 2.399 48 S HA -0.112 4.374 4.470 0.028 0.000 0.231 48 S C 1.143 175.838 174.600 0.157 0.000 1.022 48 S CA 1.384 59.580 58.200 -0.007 0.000 0.983 48 S CB -0.270 62.942 63.200 0.020 0.000 0.803 48 S HN 0.454 nan 8.310 nan 0.000 0.480 49 D N 1.120 121.702 120.400 0.303 0.000 2.144 49 D HA -0.125 4.531 4.640 0.028 0.000 0.199 49 D C 1.605 178.152 176.300 0.411 0.000 0.984 49 D CA 1.142 55.367 54.000 0.375 0.000 0.834 49 D CB -0.419 40.771 40.800 0.651 0.000 0.955 49 D HN 0.385 nan 8.370 nan 0.000 0.465 50 D N -0.066 120.604 120.400 0.450 0.000 2.178 50 D HA -0.172 4.484 4.640 0.028 0.000 0.201 50 D C 1.830 178.266 176.300 0.227 0.000 0.980 50 D CA 0.975 55.206 54.000 0.385 0.000 0.842 50 D CB 0.084 41.076 40.800 0.319 0.000 0.948 50 D HN 0.134 nan 8.370 nan 0.000 0.472 51 H N -0.614 118.546 119.070 0.150 0.000 2.421 51 H HA -0.041 4.534 4.556 0.032 0.000 0.298 51 H C 2.257 177.606 175.328 0.035 0.000 1.087 51 H CA 0.908 57.006 56.048 0.083 0.000 1.330 51 H CB -0.471 29.340 29.762 0.083 0.000 1.388 51 H HN 0.143 nan 8.280 nan 0.000 0.526 52 V N 0.228 120.215 119.914 0.123 0.000 2.358 52 V HA -0.179 3.958 4.120 0.028 0.000 0.246 52 V C 2.668 178.732 176.094 -0.051 0.000 1.047 52 V CA 1.237 63.526 62.300 -0.019 0.000 1.035 52 V CB -0.636 31.064 31.823 -0.205 0.000 0.658 52 V HN 0.203 nan 8.190 nan 0.000 0.452 53 V N 1.044 120.922 119.914 -0.061 0.000 2.358 53 V HA -0.193 3.944 4.120 0.028 0.000 0.246 53 V C 2.581 178.637 176.094 -0.064 0.000 1.047 53 V CA 2.213 64.426 62.300 -0.144 0.000 1.035 53 V CB -0.795 30.889 31.823 -0.231 0.000 0.658 53 V HN 0.749 nan 8.190 nan 0.000 0.452 54 S N -0.156 115.553 115.700 0.015 0.000 2.522 54 S HA 0.206 4.692 4.470 0.028 0.000 0.227 54 S C 1.724 176.332 174.600 0.014 0.000 0.986 54 S CA 0.902 59.119 58.200 0.028 0.000 0.929 54 S CB 0.399 63.651 63.200 0.085 0.000 0.769 54 S HN 1.200 nan 8.310 nan 0.000 0.529 55 G N 0.209 109.015 108.800 0.009 0.000 2.176 55 G HA2 -0.301 3.676 3.960 0.028 0.000 0.253 55 G HA3 -0.301 3.676 3.960 0.028 0.000 0.253 55 G C 0.802 175.698 174.900 -0.007 0.000 0.979 55 G CA 0.584 45.683 45.100 -0.002 0.000 0.641 55 G HN 0.493 nan 8.290 nan 0.000 0.530 56 T N -0.507 114.041 114.554 -0.010 0.000 2.746 56 T HA 0.055 4.421 4.350 0.028 0.000 0.267 56 T C 0.918 175.571 174.700 -0.078 0.000 1.039 56 T CA 1.579 63.622 62.100 -0.095 0.000 1.142 56 T CB 0.022 68.734 68.868 -0.260 0.000 0.866 56 T HN 0.564 nan 8.240 nan 0.000 0.444 57 L N 2.356 123.583 121.223 0.007 0.000 2.294 57 L HA 0.495 4.852 4.340 0.028 0.000 0.283 57 L C -0.836 176.068 176.870 0.057 0.000 1.015 57 L CA -0.674 54.198 54.840 0.053 0.000 0.831 57 L CB 1.115 43.265 42.059 0.152 0.000 1.217 57 L HN -0.161 nan 8.230 nan 0.000 0.420 58 V N 4.596 124.533 119.914 0.038 0.000 2.488 58 V HA 0.535 4.672 4.120 0.028 0.000 0.277 58 V C 0.465 176.589 176.094 0.049 0.000 1.046 58 V CA 0.053 62.369 62.300 0.028 0.000 0.986 58 V CB 0.944 32.773 31.823 0.011 0.000 0.989 58 V HN 0.894 nan 8.190 nan 0.000 0.475 59 T N 6.254 120.828 114.554 0.034 0.000 2.932 59 T HA 0.478 4.844 4.350 0.028 0.000 0.318 59 T C -2.971 171.688 174.700 -0.068 0.000 1.265 59 T CA -1.304 60.820 62.100 0.040 0.000 1.036 59 T CB 2.220 71.201 68.868 0.188 0.000 1.209 59 T HN 0.393 nan 8.240 nan 0.000 0.484 60 P HA 0.332 nan 4.420 nan 0.000 0.265 60 P C -1.130 175.903 177.300 -0.445 0.000 1.193 60 P CA -0.428 62.394 63.100 -0.463 0.000 0.765 60 P CB 0.342 31.484 31.700 -0.929 0.000 0.823 61 L N 5.935 127.050 121.223 -0.179 0.000 2.322 61 L HA 0.598 4.954 4.340 0.028 0.000 0.269 61 L C -2.102 174.916 176.870 0.247 0.000 1.012 61 L CA -2.352 52.512 54.840 0.040 0.000 0.815 61 L CB 0.871 42.942 42.059 0.020 0.000 1.295 61 L HN 0.299 nan 8.230 nan 0.000 0.438 62 P HA 0.203 nan 4.420 nan 0.000 0.272 62 P C -1.141 176.200 177.300 0.069 0.000 1.230 62 P CA -0.067 63.071 63.100 0.062 0.000 0.788 62 P CB 1.639 33.268 31.700 -0.118 0.000 0.949 63 V N 2.521 122.383 119.914 -0.086 0.000 3.087 63 V HA 0.422 4.559 4.120 0.028 0.000 0.306 63 V C -0.824 175.186 176.094 -0.140 0.000 1.187 63 V CA -1.101 61.174 62.300 -0.041 0.000 0.999 63 V CB 2.269 34.087 31.823 -0.007 0.000 1.049 63 V HN 0.328 nan 8.190 nan 0.000 0.431 64 I N 5.261 125.734 120.570 -0.162 0.000 2.306 64 I HA 0.585 4.772 4.170 0.028 0.000 0.288 64 I C 0.764 176.847 176.117 -0.057 0.000 1.036 64 I CA -0.035 61.157 61.300 -0.180 0.000 1.221 64 I CB 1.252 38.952 38.000 -0.500 0.000 1.385 64 I HN 0.807 nan 8.210 nan 0.000 0.472 65 A N 4.893 127.687 122.820 -0.044 0.000 2.445 65 A HA 0.863 5.200 4.320 0.028 0.000 0.270 65 A C 0.596 177.855 177.584 -0.542 0.000 1.495 65 A CA 0.174 52.053 52.037 -0.263 0.000 0.840 65 A CB -0.049 18.768 19.000 -0.304 0.000 1.472 65 A HN 0.990 nan 8.150 nan 0.000 0.541 66 G N -1.875 106.406 108.800 -0.866 0.000 3.209 66 G HA2 0.266 4.243 3.960 0.028 0.000 0.686 66 G HA3 0.266 4.243 3.960 0.028 0.000 0.686 66 G C -0.306 174.535 174.900 -0.098 0.000 1.065 66 G CA 0.358 44.736 45.100 -1.204 0.000 0.812 66 G HN 2.215 nan 8.290 nan 0.000 0.573 67 H N 0.159 119.156 119.070 -0.122 0.000 3.854 67 H HA 0.297 4.870 4.556 0.029 0.000 0.264 67 H C 0.162 175.525 175.328 0.057 0.000 1.170 67 H CA 0.496 56.535 56.048 -0.016 0.000 1.167 67 H CB 0.748 30.433 29.762 -0.128 0.000 1.558 67 H HN 0.610 nan 8.280 nan 0.000 0.751 68 E N 1.534 121.543 120.200 -0.320 0.000 2.121 68 E HA 0.633 5.000 4.350 0.028 0.000 0.255 68 E C -1.134 175.464 176.600 -0.004 0.000 0.906 68 E CA -0.548 55.769 56.400 -0.138 0.000 0.745 68 E CB 0.804 30.365 29.700 -0.233 0.000 1.155 68 E HN 0.503 nan 8.360 nan 0.000 0.424 69 A N 2.683 125.529 122.820 0.043 0.000 2.564 69 A HA 0.903 5.240 4.320 0.028 0.000 0.291 69 A C -1.665 175.945 177.584 0.044 0.000 1.102 69 A CA -0.208 51.866 52.037 0.062 0.000 0.660 69 A CB 1.539 20.583 19.000 0.074 0.000 1.283 69 A HN 0.604 nan 8.150 nan 0.000 0.430 70 A N -0.928 121.913 122.820 0.034 0.000 2.549 70 A HA 0.964 5.301 4.320 0.028 0.000 0.297 70 A C -0.104 177.469 177.584 -0.019 0.000 1.061 70 A CA 0.144 52.187 52.037 0.009 0.000 0.690 70 A CB 1.389 20.395 19.000 0.009 0.000 1.287 70 A HN 2.574 nan 8.150 nan 0.000 0.402 71 G N -0.395 108.381 108.800 -0.040 0.000 2.650 71 G HA2 0.613 4.590 3.960 0.028 0.000 0.310 71 G HA3 0.613 4.590 3.960 0.028 0.000 0.310 71 G C -1.710 173.155 174.900 -0.059 0.000 1.270 71 G CA -0.509 44.543 45.100 -0.080 0.000 0.810 71 G HN 0.808 nan 8.290 nan 0.000 0.493 72 I N 0.602 121.126 120.570 -0.076 0.000 2.498 72 I HA 0.338 4.525 4.170 0.028 0.000 0.290 72 I C -0.090 176.008 176.117 -0.031 0.000 1.032 72 I CA -1.017 60.256 61.300 -0.044 0.000 1.073 72 I CB 2.317 40.293 38.000 -0.040 0.000 1.251 72 I HN 0.160 nan 8.210 nan 0.000 0.426 73 V N 5.953 125.862 119.914 -0.010 0.000 2.540 73 V HA -0.033 4.104 4.120 0.028 0.000 0.297 73 V C 1.310 177.420 176.094 0.025 0.000 1.024 73 V CA 0.364 62.668 62.300 0.007 0.000 1.105 73 V CB 0.799 32.626 31.823 0.005 0.000 0.938 73 V HN 0.864 nan 8.190 nan 0.000 0.482 74 E N 3.355 123.589 120.200 0.056 0.000 2.166 74 E HA 0.019 4.386 4.350 0.028 0.000 0.192 74 E C 0.642 177.266 176.600 0.040 0.000 0.967 74 E CA 1.051 57.500 56.400 0.082 0.000 0.840 74 E CB 0.783 30.597 29.700 0.190 0.000 0.795 74 E HN 0.853 nan 8.360 nan 0.000 0.470 75 S N -0.228 115.487 115.700 0.025 0.000 2.587 75 S HA 0.550 5.037 4.470 0.028 0.000 0.269 75 S C -0.519 174.077 174.600 -0.006 0.000 1.154 75 S CA -0.910 57.291 58.200 0.002 0.000 0.824 75 S CB 0.967 64.160 63.200 -0.011 0.000 1.118 75 S HN 0.250 nan 8.310 nan 0.000 0.462 76 I N -0.785 119.774 120.570 -0.018 0.000 2.689 76 I HA 0.924 5.111 4.170 0.028 0.000 0.299 76 I C 0.332 176.421 176.117 -0.046 0.000 1.059 76 I CA -1.048 60.236 61.300 -0.028 0.000 1.055 76 I CB 1.651 39.635 38.000 -0.027 0.000 1.243 76 I HN 0.873 nan 8.210 nan 0.000 0.425 77 G N 2.695 111.458 108.800 -0.061 0.000 2.580 77 G HA2 0.235 4.212 3.960 0.028 0.000 0.278 77 G HA3 0.235 4.212 3.960 0.028 0.000 0.278 77 G C -0.604 174.218 174.900 -0.130 0.000 1.212 77 G CA -0.580 44.468 45.100 -0.086 0.000 0.939 77 G HN 0.899 nan 8.290 nan 0.000 0.513 78 E N -0.730 119.380 120.200 -0.149 0.000 2.452 78 E HA 0.296 4.663 4.350 0.028 0.000 0.261 78 E C 1.367 177.748 176.600 -0.365 0.000 0.987 78 E CA 1.022 57.311 56.400 -0.186 0.000 0.926 78 E CB 0.036 29.647 29.700 -0.147 0.000 0.934 78 E HN 1.044 nan 8.360 nan 0.000 0.452 79 G N 2.676 111.297 108.800 -0.298 0.000 2.176 79 G HA2 -0.272 3.705 3.960 0.028 0.000 0.253 79 G HA3 -0.272 3.705 3.960 0.028 0.000 0.253 79 G C 0.206 174.975 174.900 -0.218 0.000 0.979 79 G CA 0.137 45.017 45.100 -0.367 0.000 0.641 79 G HN 0.528 nan 8.290 nan 0.000 0.530 80 V N 1.834 121.655 119.914 -0.155 0.000 2.572 80 V HA 0.473 4.610 4.120 0.028 0.000 0.291 80 V C 1.588 177.682 176.094 0.001 0.000 1.039 80 V CA 1.429 63.716 62.300 -0.022 0.000 1.055 80 V CB 1.291 33.096 31.823 -0.030 0.000 0.969 80 V HN 0.799 nan 8.190 nan 0.000 0.482 81 T N -1.454 113.119 114.554 0.031 0.000 2.986 81 T HA -0.022 4.345 4.350 0.028 0.000 0.264 81 T C 1.343 176.054 174.700 0.018 0.000 0.964 81 T CA 0.488 62.601 62.100 0.022 0.000 0.895 81 T CB 0.230 69.118 68.868 0.032 0.000 1.163 81 T HN 0.704 nan 8.240 nan 0.000 0.517 82 T N 0.690 115.257 114.554 0.020 0.000 3.051 82 T HA 0.402 4.769 4.350 0.028 0.000 0.255 82 T C 0.637 175.343 174.700 0.010 0.000 1.085 82 T CA 0.525 62.634 62.100 0.015 0.000 1.109 82 T CB -0.288 68.590 68.868 0.016 0.000 0.921 82 T HN 0.645 nan 8.240 nan 0.000 0.488 83 V N -1.806 118.112 119.914 0.008 0.000 3.130 83 V HA 0.845 4.982 4.120 0.028 0.000 0.310 83 V C -1.355 174.740 176.094 0.001 0.000 1.158 83 V CA -1.673 60.630 62.300 0.004 0.000 1.029 83 V CB 2.233 34.058 31.823 0.004 0.000 1.057 83 V HN 0.267 nan 8.190 nan 0.000 0.436 84 R N 1.127 121.627 120.500 0.000 0.000 2.808 84 R HA 0.627 4.984 4.340 0.028 0.000 0.272 84 R C -3.020 173.280 176.300 0.000 0.000 0.995 84 R CA -2.068 54.031 56.100 -0.002 0.000 0.917 84 R CB 2.374 32.673 30.300 -0.001 0.000 1.217 84 R HN 0.516 nan 8.270 nan 0.000 0.471 85 P HA -0.046 nan 4.420 nan 0.000 0.262 85 P C 0.526 177.828 177.300 0.004 0.000 1.182 85 P CA 1.301 64.403 63.100 0.004 0.000 0.761 85 P CB 0.474 32.176 31.700 0.004 0.000 0.795 86 G N 1.974 110.777 108.800 0.006 0.000 2.234 86 G HA2 -0.189 3.787 3.960 0.028 0.000 0.235 86 G HA3 -0.189 3.787 3.960 0.028 0.000 0.235 86 G C -0.019 174.881 174.900 0.001 0.000 0.997 86 G CA -0.307 44.795 45.100 0.004 0.000 0.623 86 G HN 0.502 nan 8.290 nan 0.000 0.514 87 D N 1.495 121.895 120.400 0.000 0.000 2.382 87 D HA 0.406 5.063 4.640 0.028 0.000 0.245 87 D C 0.761 177.060 176.300 -0.003 0.000 1.120 87 D CA 0.256 54.256 54.000 -0.000 0.000 0.890 87 D CB 0.726 41.527 40.800 0.001 0.000 1.201 87 D HN 0.339 nan 8.370 nan 0.000 0.433 88 K N 0.668 121.067 120.400 -0.002 0.000 2.298 88 K HA 0.392 4.729 4.320 0.028 0.000 0.280 88 K C -0.205 176.395 176.600 -0.001 0.000 1.032 88 K CA -0.523 55.761 56.287 -0.004 0.000 0.958 88 K CB 1.009 33.510 32.500 0.001 0.000 0.978 88 K HN 0.266 nan 8.250 nan 0.000 0.472 89 V N 0.089 120.000 119.914 -0.004 0.000 3.114 89 V HA 0.612 4.749 4.120 0.028 0.000 0.308 89 V C -0.780 175.315 176.094 0.001 0.000 1.168 89 V CA -1.122 61.177 62.300 -0.001 0.000 1.015 89 V CB 1.784 33.605 31.823 -0.003 0.000 1.050 89 V HN 0.617 nan 8.190 nan 0.000 0.433 90 I N 3.530 124.106 120.570 0.008 0.000 2.436 90 I HA 0.518 4.705 4.170 0.028 0.000 0.289 90 I C -2.509 173.612 176.117 0.008 0.000 1.010 90 I CA -2.131 59.179 61.300 0.017 0.000 1.098 90 I CB 3.021 41.042 38.000 0.034 0.000 1.266 90 I HN 0.546 nan 8.210 nan 0.000 0.434 91 P HA 0.212 nan 4.420 nan 0.000 0.275 91 P C -1.141 176.149 177.300 -0.017 0.000 1.228 91 P CA -0.194 62.911 63.100 0.009 0.000 0.786 91 P CB 0.913 32.634 31.700 0.034 0.000 0.927 92 L N 3.768 124.952 121.223 -0.064 0.000 2.280 92 L HA 0.350 4.706 4.340 0.028 0.000 0.287 92 L C 1.587 178.352 176.870 -0.175 0.000 1.023 92 L CA -0.744 53.978 54.840 -0.196 0.000 0.819 92 L CB 0.657 42.585 42.059 -0.219 0.000 1.212 92 L HN 0.373 nan 8.230 nan 0.000 0.420 93 F N 0.017 119.838 119.950 -0.215 0.000 2.456 93 F HA 0.112 4.655 4.527 0.027 0.000 0.298 93 F C 0.804 176.496 175.800 -0.181 0.000 1.104 93 F CA -0.135 57.760 58.000 -0.175 0.000 1.435 93 F CB -0.322 38.599 39.000 -0.132 0.000 1.078 93 F HN 0.256 nan 8.300 nan 0.000 0.546 94 T N 4.428 118.527 114.554 -0.758 0.000 2.743 94 T HA 0.370 4.737 4.350 0.028 0.000 0.292 94 T C -2.482 172.032 174.700 -0.311 0.000 0.972 94 T CA -1.478 60.356 62.100 -0.443 0.000 0.967 94 T CB 1.487 70.064 68.868 -0.486 0.000 0.926 94 T HN -0.102 nan 8.240 nan 0.000 0.459 95 P HA 0.230 nan 4.420 nan 0.000 0.275 95 P C -0.674 176.560 177.300 -0.110 0.000 1.266 95 P CA -0.587 62.428 63.100 -0.143 0.000 0.793 95 P CB 0.590 32.219 31.700 -0.119 0.000 1.074 96 Q N -0.039 119.716 119.800 -0.075 0.000 2.786 96 Q HA 0.232 4.588 4.340 0.028 0.000 0.240 96 Q C 0.543 176.519 176.000 -0.040 0.000 0.928 96 Q CA -0.415 55.363 55.803 -0.042 0.000 0.721 96 Q CB 0.039 28.770 28.738 -0.013 0.000 1.318 96 Q HN 0.638 nan 8.270 nan 0.000 0.474 97 C N 0.891 120.162 119.300 -0.049 0.000 2.446 97 C HA 0.338 4.815 4.460 0.028 0.000 0.279 97 C C 1.685 176.654 174.990 -0.035 0.000 1.366 97 C CA 0.943 59.931 59.018 -0.050 0.000 1.763 97 C CB -1.027 26.676 27.740 -0.062 0.000 1.929 97 C HN 1.069 nan 8.230 nan 0.000 0.509 98 G N 0.589 109.377 108.800 -0.021 0.000 2.184 98 G HA2 -0.315 3.662 3.960 0.028 0.000 0.264 98 G HA3 -0.315 3.662 3.960 0.028 0.000 0.264 98 G C 0.800 175.695 174.900 -0.010 0.000 0.975 98 G CA 0.891 45.986 45.100 -0.008 0.000 0.642 98 G HN 0.643 nan 8.290 nan 0.000 0.536 99 K N -0.700 119.689 120.400 -0.019 0.000 2.450 99 K HA 0.294 4.631 4.320 0.028 0.000 0.206 99 K C 1.593 178.184 176.600 -0.016 0.000 1.148 99 K CA 0.378 56.653 56.287 -0.019 0.000 1.014 99 K CB 0.595 33.077 32.500 -0.030 0.000 0.966 99 K HN 0.683 nan 8.250 nan 0.000 0.566 100 C N -0.410 118.879 119.300 -0.018 0.000 2.403 100 C HA 0.373 4.850 4.460 0.028 0.000 0.361 100 C C 1.752 176.745 174.990 0.005 0.000 1.274 100 C CA -0.787 58.222 59.018 -0.015 0.000 2.433 100 C CB 1.265 28.985 27.740 -0.033 0.000 2.323 100 C HN 0.433 nan 8.230 nan 0.000 0.614 101 R N 0.271 120.777 120.500 0.011 0.000 2.120 101 R HA -0.048 4.308 4.340 0.028 0.000 0.234 101 R C 1.812 178.150 176.300 0.063 0.000 1.123 101 R CA 1.737 57.859 56.100 0.037 0.000 0.975 101 R CB -0.250 30.069 30.300 0.033 0.000 0.866 101 R HN 0.803 nan 8.270 nan 0.000 0.446 102 V N -0.487 119.449 119.914 0.036 0.000 2.323 102 V HA -0.280 3.857 4.120 0.028 0.000 0.244 102 V C 2.368 178.507 176.094 0.074 0.000 1.041 102 V CA 1.539 63.866 62.300 0.045 0.000 1.025 102 V CB -0.358 31.474 31.823 0.016 0.000 0.656 102 V HN 0.503 nan 8.190 nan 0.000 0.451 103 C N -0.009 119.317 119.300 0.043 0.000 2.422 103 C HA -0.129 4.348 4.460 0.028 0.000 0.279 103 C C 2.600 177.627 174.990 0.061 0.000 1.305 103 C CA 0.889 59.935 59.018 0.046 0.000 1.757 103 C CB -1.054 26.696 27.740 0.016 0.000 1.962 103 C HN 0.526 nan 8.230 nan 0.000 0.499 104 K N -0.674 119.764 120.400 0.063 0.000 2.432 104 K HA -0.030 4.307 4.320 0.028 0.000 0.196 104 K C 0.776 177.422 176.600 0.077 0.000 1.038 104 K CA 0.262 56.583 56.287 0.056 0.000 0.986 104 K CB -0.112 32.410 32.500 0.037 0.000 0.782 104 K HN 0.598 nan 8.250 nan 0.000 0.485 105 H N 1.373 120.454 119.070 0.019 0.000 2.620 105 H HA 0.079 4.653 4.556 0.030 0.000 0.313 105 H C -2.068 173.276 175.328 0.026 0.000 1.075 105 H CA -2.139 53.922 56.048 0.021 0.000 1.397 105 H CB 1.702 31.477 29.762 0.023 0.000 1.446 105 H HN -0.159 nan 8.280 nan 0.000 0.493 106 P HA -0.149 nan 4.420 nan 0.000 0.217 106 P C 0.854 178.243 177.300 0.148 0.000 1.148 106 P CA 1.160 64.273 63.100 0.021 0.000 0.828 106 P CB 0.573 32.237 31.700 -0.060 0.000 0.783 107 E N -0.762 119.655 120.200 0.361 0.000 2.216 107 E HA 0.113 4.480 4.350 0.028 0.000 0.192 107 E C 1.437 178.136 176.600 0.165 0.000 0.973 107 E CA 0.353 56.895 56.400 0.237 0.000 0.851 107 E CB -0.722 29.113 29.700 0.225 0.000 0.804 107 E HN 0.134 nan 8.360 nan 0.000 0.477 108 G N 2.423 111.334 108.800 0.184 0.000 2.483 108 G HA2 0.136 4.113 3.960 0.028 0.000 0.248 108 G HA3 0.136 4.113 3.960 0.028 0.000 0.248 108 G C 0.554 175.512 174.900 0.098 0.000 1.248 108 G CA -0.125 45.007 45.100 0.053 0.000 0.838 108 G HN 0.191 nan 8.290 nan 0.000 0.566 109 N N 0.207 118.973 118.700 0.111 0.000 2.113 109 N HA 0.011 4.768 4.740 0.028 0.000 0.223 109 N C -0.054 175.563 175.510 0.177 0.000 1.310 109 N CA -0.455 52.678 53.050 0.139 0.000 0.896 109 N CB 0.276 38.862 38.487 0.166 0.000 1.097 109 N HN 0.294 nan 8.380 nan 0.000 0.507 110 F N 3.409 123.358 119.950 -0.002 0.000 2.626 110 F HA 0.332 4.878 4.527 0.032 0.000 0.353 110 F C 0.594 176.381 175.800 -0.021 0.000 1.230 110 F CA -1.597 56.395 58.000 -0.012 0.000 1.298 110 F CB -0.742 38.250 39.000 -0.013 0.000 1.670 110 F HN 0.119 nan 8.300 nan 0.000 0.633 111 C N 5.247 124.465 119.300 -0.135 0.000 2.502 111 C HA -0.048 4.428 4.460 0.028 0.000 0.404 111 C C 2.007 176.816 174.990 -0.301 0.000 1.409 111 C CA -0.219 58.698 59.018 -0.169 0.000 1.648 111 C CB -0.722 26.939 27.740 -0.132 0.000 2.571 111 C HN 0.874 nan 8.230 nan 0.000 0.601 112 L N 4.426 125.527 121.223 -0.203 0.000 2.549 112 L HA -0.031 4.326 4.340 0.028 0.000 0.229 112 L C 2.101 178.854 176.870 -0.195 0.000 1.158 112 L CA 0.963 55.679 54.840 -0.207 0.000 0.842 112 L CB -0.453 41.536 42.059 -0.116 0.000 0.952 112 L HN 0.693 nan 8.230 nan 0.000 0.452 113 K N 0.598 120.891 120.400 -0.178 0.000 2.444 113 K HA 0.042 4.379 4.320 0.028 0.000 0.193 113 K C 0.281 176.778 176.600 -0.172 0.000 1.024 113 K CA -0.077 56.122 56.287 -0.147 0.000 1.077 113 K CB -0.852 31.579 32.500 -0.115 0.000 0.833 113 K HN 0.504 nan 8.250 nan 0.000 0.517 114 N N 0.892 119.437 118.700 -0.260 0.000 2.374 114 N HA -0.101 4.656 4.740 0.028 0.000 0.241 114 N C 0.008 175.420 175.510 -0.162 0.000 1.262 114 N CA 0.092 52.990 53.050 -0.255 0.000 0.880 114 N CB 0.511 38.714 38.487 -0.474 0.000 1.105 114 N HN -0.201 nan 8.380 nan 0.000 0.438 115 D N 0.414 120.757 120.400 -0.095 0.000 2.525 115 D HA 0.204 4.861 4.640 0.028 0.000 0.229 115 D C 0.238 176.527 176.300 -0.019 0.000 1.202 115 D CA -0.121 53.849 54.000 -0.050 0.000 0.828 115 D CB -0.016 40.762 40.800 -0.035 0.000 1.008 115 D HN 0.528 nan 8.370 nan 0.000 0.493 116 L N -0.689 120.545 121.223 0.019 0.000 2.286 116 L HA 0.184 4.540 4.340 0.028 0.000 0.203 116 L C 2.317 179.278 176.870 0.152 0.000 1.068 116 L CA 0.688 55.595 54.840 0.112 0.000 0.811 116 L CB -0.496 41.735 42.059 0.288 0.000 0.989 116 L HN -0.061 nan 8.230 nan 0.000 0.467 117 S N -0.216 115.597 115.700 0.189 0.000 2.368 117 S HA 0.029 4.516 4.470 0.028 0.000 0.225 117 S C 0.891 175.539 174.600 0.081 0.000 1.030 117 S CA 1.191 59.494 58.200 0.171 0.000 0.999 117 S CB -0.099 63.201 63.200 0.167 0.000 0.844 117 S HN 0.252 nan 8.310 nan 0.000 0.459 118 M N 1.297 120.926 119.600 0.048 0.000 2.067 118 M HA 0.336 4.833 4.480 0.028 0.000 0.214 118 M C -3.199 173.115 176.300 0.023 0.000 0.891 118 M CA -1.549 53.769 55.300 0.030 0.000 0.697 118 M CB 1.041 33.653 32.600 0.020 0.000 1.616 118 M HN -0.189 nan 8.290 nan 0.000 0.354 119 P HA 0.212 nan 4.420 nan 0.000 0.267 119 P C 0.203 177.520 177.300 0.028 0.000 1.209 119 P CA 0.122 63.241 63.100 0.032 0.000 0.763 119 P CB 0.799 32.531 31.700 0.052 0.000 0.816 120 R N 2.260 122.783 120.500 0.039 0.000 2.225 120 R HA 0.221 4.578 4.340 0.028 0.000 0.194 120 R C 1.148 177.519 176.300 0.118 0.000 0.957 120 R CA 0.463 56.598 56.100 0.059 0.000 1.042 120 R CB -0.043 30.289 30.300 0.054 0.000 1.004 120 R HN 0.724 nan 8.270 nan 0.000 0.509 121 G N 2.316 111.198 108.800 0.137 0.000 2.225 121 G HA2 -0.281 3.696 3.960 0.028 0.000 0.264 121 G HA3 -0.281 3.696 3.960 0.028 0.000 0.264 121 G C 0.096 175.199 174.900 0.338 0.000 1.060 121 G CA 0.695 45.953 45.100 0.263 0.000 0.833 121 G HN 0.479 nan 8.290 nan 0.000 0.498 122 T N -3.606 111.043 114.554 0.158 0.000 2.804 122 T HA 0.801 5.167 4.350 0.028 0.000 0.290 122 T C 0.663 175.246 174.700 -0.195 0.000 1.099 122 T CA -1.094 61.009 62.100 0.005 0.000 1.011 122 T CB 1.634 70.512 68.868 0.017 0.000 1.291 122 T HN 0.165 nan 8.240 nan 0.000 0.523 123 M N 1.369 120.759 119.600 -0.351 0.000 2.103 123 M HA 0.235 4.732 4.480 0.028 0.000 0.291 123 M C 1.742 177.958 176.300 -0.140 0.000 1.216 123 M CA -0.250 54.878 55.300 -0.287 0.000 1.132 123 M CB 0.123 32.555 32.600 -0.281 0.000 1.396 123 M HN 0.727 nan 8.290 nan 0.000 0.479 124 Q N 1.078 120.814 119.800 -0.107 0.000 2.181 124 Q HA -0.178 4.179 4.340 0.028 0.000 0.205 124 Q C 0.987 176.950 176.000 -0.061 0.000 0.980 124 Q CA 1.694 57.452 55.803 -0.075 0.000 0.862 124 Q CB -0.465 28.232 28.738 -0.067 0.000 0.905 124 Q HN 0.723 nan 8.270 nan 0.000 0.429 125 D N -1.258 119.104 120.400 -0.063 0.000 2.336 125 D HA 0.040 4.697 4.640 0.028 0.000 0.229 125 D C 1.020 177.296 176.300 -0.040 0.000 1.061 125 D CA 0.771 54.743 54.000 -0.046 0.000 0.875 125 D CB -0.244 40.532 40.800 -0.040 0.000 0.904 125 D HN 0.262 nan 8.370 nan 0.000 0.525 126 G N -0.105 108.669 108.800 -0.043 0.000 2.159 126 G HA2 -0.257 3.720 3.960 0.028 0.000 0.256 126 G HA3 -0.257 3.720 3.960 0.028 0.000 0.256 126 G C 0.424 175.315 174.900 -0.016 0.000 0.977 126 G CA 0.775 45.862 45.100 -0.021 0.000 0.652 126 G HN 0.867 nan 8.290 nan 0.000 0.531 127 T N -2.665 111.864 114.554 -0.042 0.000 2.927 127 T HA 0.779 5.146 4.350 0.028 0.000 0.286 127 T C -0.099 174.566 174.700 -0.058 0.000 1.040 127 T CA 0.285 62.366 62.100 -0.032 0.000 1.010 127 T CB 2.249 71.098 68.868 -0.032 0.000 1.177 127 T HN 1.133 nan 8.240 nan 0.000 0.546 128 S N -0.787 114.915 115.700 0.003 0.000 2.501 128 S HA 0.456 4.943 4.470 0.028 0.000 0.301 128 S C 0.639 175.281 174.600 0.070 0.000 1.096 128 S CA -0.954 57.311 58.200 0.108 0.000 1.063 128 S CB 0.990 64.306 63.200 0.194 0.000 1.042 128 S HN 0.655 nan 8.310 nan 0.000 0.494 129 R N 2.086 122.644 120.500 0.098 0.000 2.334 129 R HA 0.209 4.566 4.340 0.028 0.000 0.216 129 R C -0.884 175.278 176.300 -0.231 0.000 0.905 129 R CA 0.278 56.285 56.100 -0.154 0.000 1.064 129 R CB -0.329 29.803 30.300 -0.280 0.000 1.046 129 R HN 0.502 nan 8.270 nan 0.000 0.508 130 F N 0.048 120.042 119.950 0.073 0.000 2.469 130 F HA 0.384 4.927 4.527 0.028 0.000 0.332 130 F C 0.458 176.251 175.800 -0.011 0.000 1.103 130 F CA -0.675 57.316 58.000 -0.015 0.000 0.979 130 F CB 1.929 40.857 39.000 -0.120 0.000 1.137 130 F HN -0.339 nan 8.300 nan 0.000 0.463 131 T N 1.603 116.280 114.554 0.204 0.000 2.876 131 T HA 0.520 4.887 4.350 0.028 0.000 0.289 131 T C -1.529 173.241 174.700 0.117 0.000 1.014 131 T CA -0.655 61.521 62.100 0.127 0.000 0.986 131 T CB 1.707 70.633 68.868 0.098 0.000 1.021 131 T HN 0.762 nan 8.240 nan 0.000 0.458 132 C N 4.035 123.412 119.300 0.128 0.000 2.607 132 C HA 0.559 5.035 4.460 0.028 0.000 0.350 132 C C 0.493 175.643 174.990 0.266 0.000 1.101 132 C CA -0.524 58.599 59.018 0.175 0.000 1.282 132 C CB -0.390 27.425 27.740 0.125 0.000 1.825 132 C HN 1.075 nan 8.230 nan 0.000 0.460 133 R N 4.014 124.634 120.500 0.200 0.000 3.516 133 R HA -0.200 4.157 4.340 0.028 0.000 0.271 133 R C 1.191 177.566 176.300 0.124 0.000 1.098 133 R CA 1.139 57.330 56.100 0.151 0.000 0.732 133 R CB -1.930 28.462 30.300 0.152 0.000 1.152 133 R HN 2.036 nan 8.270 nan 0.000 0.455 134 G N -0.899 107.968 108.800 0.113 0.000 2.184 134 G HA2 -0.345 3.632 3.960 0.028 0.000 0.264 134 G HA3 -0.345 3.632 3.960 0.028 0.000 0.264 134 G C 0.096 175.056 174.900 0.100 0.000 0.975 134 G CA 0.891 46.044 45.100 0.089 0.000 0.642 134 G HN 0.274 nan 8.290 nan 0.000 0.536 135 K N 0.813 121.300 120.400 0.146 0.000 2.123 135 K HA 0.555 4.891 4.320 0.028 0.000 0.248 135 K C -2.684 173.984 176.600 0.112 0.000 0.969 135 K CA -2.097 54.279 56.287 0.149 0.000 0.882 135 K CB 2.027 34.679 32.500 0.255 0.000 1.080 135 K HN 0.081 nan 8.250 nan 0.000 0.441 136 P HA 0.287 nan 4.420 nan 0.000 0.280 136 P C -0.510 176.767 177.300 -0.039 0.000 1.244 136 P CA -0.310 62.799 63.100 0.014 0.000 0.784 136 P CB 0.615 32.299 31.700 -0.027 0.000 0.913 137 I N 2.991 123.541 120.570 -0.033 0.000 2.465 137 I HA 0.305 4.492 4.170 0.028 0.000 0.291 137 I C 0.713 176.823 176.117 -0.010 0.000 1.014 137 I CA -0.899 60.353 61.300 -0.081 0.000 1.093 137 I CB 0.763 38.677 38.000 -0.143 0.000 1.267 137 I HN 0.414 nan 8.210 nan 0.000 0.431 138 H N 4.400 123.522 119.070 0.087 0.000 2.690 138 H HA 0.266 4.840 4.556 0.029 0.000 0.365 138 H C 0.288 175.733 175.328 0.196 0.000 1.142 138 H CA 0.226 56.388 56.048 0.191 0.000 1.417 138 H CB 0.655 30.502 29.762 0.142 0.000 1.446 138 H HN 0.411 nan 8.280 nan 0.000 0.599 139 H N 0.633 119.934 119.070 0.385 0.000 2.534 139 H HA 0.140 4.713 4.556 0.028 0.000 0.364 139 H C -0.774 174.762 175.328 0.347 0.000 1.328 139 H CA -0.103 56.171 56.048 0.377 0.000 1.415 139 H CB 1.085 31.012 29.762 0.275 0.000 1.573 139 H HN 0.371 nan 8.280 nan 0.000 0.601 140 F N 1.442 121.532 119.950 0.233 0.000 2.539 140 F HA 0.184 4.727 4.527 0.026 0.000 0.328 140 F C -0.057 175.809 175.800 0.110 0.000 1.148 140 F CA -0.925 57.145 58.000 0.116 0.000 0.940 140 F CB 0.097 39.120 39.000 0.038 0.000 1.194 140 F HN 0.550 nan 8.300 nan 0.000 0.438 141 L N 6.034 127.057 121.223 -0.334 0.000 3.839 141 L HA -0.279 4.078 4.340 0.028 0.000 0.416 141 L C 1.186 178.014 176.870 -0.070 0.000 1.195 141 L CA 0.858 55.510 54.840 -0.313 0.000 0.946 141 L CB -2.060 39.649 42.059 -0.583 0.000 1.891 141 L HN 1.202 nan 8.230 nan 0.000 0.963 142 G N -1.013 107.804 108.800 0.029 0.000 2.168 142 G HA2 -0.389 3.588 3.960 0.028 0.000 0.257 142 G HA3 -0.389 3.588 3.960 0.028 0.000 0.257 142 G C 0.687 175.653 174.900 0.109 0.000 0.997 142 G CA 1.479 46.613 45.100 0.057 0.000 0.708 142 G HN 0.736 nan 8.290 nan 0.000 0.520 143 T N -4.826 109.818 114.554 0.151 0.000 3.272 143 T HA 0.467 4.834 4.350 0.028 0.000 0.247 143 T C 1.148 175.977 174.700 0.215 0.000 0.990 143 T CA 1.128 63.321 62.100 0.155 0.000 1.213 143 T CB 0.188 69.134 68.868 0.130 0.000 1.124 143 T HN 1.356 nan 8.240 nan 0.000 0.401 144 S N 2.000 117.837 115.700 0.228 0.000 3.477 144 S HA -0.128 4.358 4.470 0.028 0.000 0.426 144 S C 0.873 175.537 174.600 0.106 0.000 0.874 144 S CA 0.711 59.020 58.200 0.181 0.000 1.341 144 S CB -1.729 61.629 63.200 0.264 0.000 0.917 144 S HN 1.109 nan 8.310 nan 0.000 0.607 145 T N -2.420 112.149 114.554 0.025 0.000 3.081 145 T HA 0.245 4.612 4.350 0.028 0.000 0.250 145 T C 0.437 175.273 174.700 0.227 0.000 1.100 145 T CA -0.010 62.124 62.100 0.057 0.000 1.038 145 T CB -0.149 68.748 68.868 0.049 0.000 0.962 145 T HN 0.335 nan 8.240 nan 0.000 0.516 146 F N 3.010 123.039 119.950 0.132 0.000 2.733 146 F HA 0.669 5.212 4.527 0.028 0.000 0.344 146 F C 0.772 176.669 175.800 0.163 0.000 1.179 146 F CA -1.479 56.657 58.000 0.226 0.000 1.316 146 F CB -1.164 37.918 39.000 0.135 0.000 1.577 146 F HN 0.184 nan 8.300 nan 0.000 0.591 147 S N -0.201 115.572 115.700 0.123 0.000 2.537 147 S HA 0.247 4.733 4.470 0.028 0.000 0.271 147 S C 0.597 174.978 174.600 -0.365 0.000 1.148 147 S CA -0.472 57.706 58.200 -0.036 0.000 0.868 147 S CB 1.567 64.750 63.200 -0.028 0.000 1.115 147 S HN 0.219 nan 8.310 nan 0.000 0.461 148 Q N 2.007 121.633 119.800 -0.291 0.000 2.170 148 Q HA 0.097 4.454 4.340 0.028 0.000 0.203 148 Q C -0.913 174.706 176.000 -0.635 0.000 0.976 148 Q CA 1.914 57.386 55.803 -0.551 0.000 0.858 148 Q CB -0.089 28.570 28.738 -0.132 0.000 0.907 148 Q HN 0.680 nan 8.270 nan 0.000 0.433 149 Y N -1.530 118.668 120.300 -0.169 0.000 2.477 149 Y HA 0.556 5.123 4.550 0.028 0.000 0.347 149 Y C -0.270 175.664 175.900 0.057 0.000 0.981 149 Y CA -0.806 57.248 58.100 -0.078 0.000 1.033 149 Y CB 2.290 40.737 38.460 -0.022 0.000 1.245 149 Y HN -0.235 nan 8.280 nan 0.000 0.455 150 T N 1.593 116.263 114.554 0.194 0.000 2.887 150 T HA 0.795 5.162 4.350 0.028 0.000 0.292 150 T C -1.776 172.996 174.700 0.121 0.000 1.087 150 T CA -0.571 61.676 62.100 0.246 0.000 1.009 150 T CB 1.187 70.199 68.868 0.240 0.000 1.203 150 T HN 0.341 nan 8.240 nan 0.000 0.518 151 V N 3.367 123.311 119.914 0.049 0.000 2.487 151 V HA 0.733 4.870 4.120 0.028 0.000 0.298 151 V C -0.146 175.970 176.094 0.036 0.000 1.028 151 V CA -0.685 61.616 62.300 0.001 0.000 0.860 151 V CB 1.304 33.079 31.823 -0.081 0.000 0.991 151 V HN 0.839 nan 8.190 nan 0.000 0.427 152 V N 0.421 120.347 119.914 0.020 0.000 2.914 152 V HA 0.676 4.812 4.120 0.028 0.000 0.314 152 V C -0.399 175.687 176.094 -0.012 0.000 1.084 152 V CA -0.854 61.456 62.300 0.015 0.000 0.963 152 V CB 2.161 34.003 31.823 0.031 0.000 1.025 152 V HN 0.734 nan 8.190 nan 0.000 0.432 153 D N 1.883 122.268 120.400 -0.025 0.000 2.382 153 D HA 0.055 4.712 4.640 0.028 0.000 0.240 153 D C 0.923 177.219 176.300 -0.007 0.000 1.146 153 D CA 0.515 54.503 54.000 -0.020 0.000 0.897 153 D CB 1.869 42.646 40.800 -0.039 0.000 1.197 153 D HN 0.949 nan 8.370 nan 0.000 0.432 154 E N 1.423 121.632 120.200 0.015 0.000 2.118 154 E HA -0.204 4.163 4.350 0.028 0.000 0.195 154 E C 1.988 178.585 176.600 -0.004 0.000 0.992 154 E CA 0.960 57.372 56.400 0.019 0.000 0.804 154 E CB -0.071 29.666 29.700 0.061 0.000 0.741 154 E HN 0.626 nan 8.360 nan 0.000 0.458 155 I N -1.803 118.754 120.570 -0.021 0.000 3.083 155 I HA -0.034 4.152 4.170 0.028 0.000 0.273 155 I C 1.065 177.151 176.117 -0.051 0.000 1.297 155 I CA 0.799 62.075 61.300 -0.039 0.000 1.452 155 I CB 0.235 38.202 38.000 -0.055 0.000 1.078 155 I HN -0.121 nan 8.210 nan 0.000 0.484 156 S N 0.552 116.226 115.700 -0.045 0.000 2.588 156 S HA 0.439 4.926 4.470 0.028 0.000 0.245 156 S C -0.111 174.466 174.600 -0.038 0.000 1.021 156 S CA -0.309 57.859 58.200 -0.054 0.000 1.006 156 S CB 0.577 63.751 63.200 -0.044 0.000 0.830 156 S HN 0.302 nan 8.310 nan 0.000 0.468 157 V N 1.133 121.030 119.914 -0.029 0.000 2.932 157 V HA 0.858 4.995 4.120 0.028 0.000 0.307 157 V C -1.676 174.410 176.094 -0.012 0.000 1.147 157 V CA -0.612 61.678 62.300 -0.017 0.000 0.951 157 V CB 1.917 33.737 31.823 -0.005 0.000 1.031 157 V HN 0.255 nan 8.190 nan 0.000 0.426 158 A N 5.331 128.147 122.820 -0.007 0.000 2.355 158 A HA 0.740 5.077 4.320 0.028 0.000 0.317 158 A C -0.634 176.954 177.584 0.007 0.000 1.094 158 A CA -0.771 51.267 52.037 0.002 0.000 0.764 158 A CB 1.467 20.472 19.000 0.008 0.000 1.230 158 A HN 0.884 nan 8.150 nan 0.000 0.448 159 K N 2.440 122.845 120.400 0.008 0.000 2.298 159 K HA 0.505 4.841 4.320 0.028 0.000 0.280 159 K C -0.352 176.255 176.600 0.012 0.000 1.032 159 K CA -0.120 56.172 56.287 0.009 0.000 0.958 159 K CB 0.225 32.730 32.500 0.008 0.000 0.978 159 K HN 0.706 nan 8.250 nan 0.000 0.472 160 I N -0.743 119.835 120.570 0.012 0.000 3.206 160 I HA 0.383 4.569 4.170 0.028 0.000 0.313 160 I C -0.348 175.777 176.117 0.014 0.000 1.103 160 I CA -1.229 60.080 61.300 0.016 0.000 0.985 160 I CB 1.408 39.419 38.000 0.020 0.000 1.240 160 I HN 0.494 nan 8.210 nan 0.000 0.464 161 D N 1.973 122.383 120.400 0.017 0.000 2.533 161 D HA 0.053 4.709 4.640 0.028 0.000 0.236 161 D C 1.067 177.374 176.300 0.011 0.000 1.137 161 D CA 0.703 54.711 54.000 0.012 0.000 0.867 161 D CB 1.731 42.539 40.800 0.014 0.000 1.170 161 D HN 0.737 nan 8.370 nan 0.000 0.474 162 A N 3.829 126.652 122.820 0.006 0.000 2.070 162 A HA 0.007 4.343 4.320 0.028 0.000 0.220 162 A C 1.833 179.420 177.584 0.005 0.000 1.159 162 A CA 1.594 53.634 52.037 0.004 0.000 0.656 162 A CB -0.171 18.830 19.000 0.002 0.000 0.800 162 A HN 0.611 nan 8.150 nan 0.000 0.453 163 A N -0.469 122.354 122.820 0.005 0.000 2.345 163 A HA 0.440 4.777 4.320 0.028 0.000 0.225 163 A C 0.939 178.533 177.584 0.016 0.000 1.243 163 A CA 0.082 52.122 52.037 0.004 0.000 0.875 163 A CB -0.289 18.707 19.000 -0.006 0.000 0.929 163 A HN 0.274 nan 8.150 nan 0.000 0.502 164 S N 2.560 118.276 115.700 0.027 0.000 2.560 164 S HA 0.294 4.781 4.470 0.028 0.000 0.284 164 S C -2.478 172.152 174.600 0.051 0.000 1.327 164 S CA -0.374 57.858 58.200 0.053 0.000 1.055 164 S CB 0.338 63.563 63.200 0.043 0.000 0.868 164 S HN 0.384 nan 8.310 nan 0.000 0.506 165 P HA 0.240 nan 4.420 nan 0.000 0.283 165 P C 0.249 177.565 177.300 0.025 0.000 1.412 165 P CA -0.340 62.795 63.100 0.059 0.000 0.912 165 P CB 0.383 32.142 31.700 0.097 0.000 1.132 166 L N 2.214 123.446 121.223 0.015 0.000 2.191 166 L HA -0.169 4.188 4.340 0.028 0.000 0.212 166 L C 1.728 178.599 176.870 0.002 0.000 1.103 166 L CA 1.549 56.391 54.840 0.004 0.000 0.769 166 L CB -0.786 41.279 42.059 0.010 0.000 0.908 166 L HN 0.238 nan 8.230 nan 0.000 0.438 167 E N 0.074 120.279 120.200 0.008 0.000 2.418 167 E HA -0.110 4.256 4.350 0.028 0.000 0.197 167 E C 1.772 178.361 176.600 -0.019 0.000 1.026 167 E CA 0.703 57.108 56.400 0.007 0.000 0.862 167 E CB 0.079 29.788 29.700 0.016 0.000 0.799 167 E HN 0.444 nan 8.360 nan 0.000 0.518 168 K N -0.485 119.882 120.400 -0.054 0.000 2.286 168 K HA 0.071 4.408 4.320 0.028 0.000 0.203 168 K C 1.880 178.333 176.600 -0.245 0.000 1.078 168 K CA 0.820 57.022 56.287 -0.141 0.000 0.957 168 K CB 0.285 32.697 32.500 -0.147 0.000 1.018 168 K HN 0.098 nan 8.250 nan 0.000 0.484 169 V N 0.739 120.507 119.914 -0.244 0.000 3.305 169 V HA -0.163 3.974 4.120 0.028 0.000 0.269 169 V C 2.328 178.365 176.094 -0.095 0.000 1.157 169 V CA 1.075 63.228 62.300 -0.245 0.000 1.157 169 V CB -1.573 30.143 31.823 -0.179 0.000 0.772 169 V HN 0.463 nan 8.190 nan 0.000 0.498 170 C N -0.058 119.213 119.300 -0.048 0.000 2.403 170 C HA -0.140 4.336 4.460 0.028 0.000 0.279 170 C C 2.431 177.436 174.990 0.025 0.000 1.269 170 C CA 0.862 59.884 59.018 0.006 0.000 1.774 170 C CB -1.961 25.794 27.740 0.025 0.000 1.993 170 C HN 0.578 nan 8.230 nan 0.000 0.496 171 L N 0.531 121.752 121.223 -0.003 0.000 2.265 171 L HA -0.040 4.316 4.340 0.028 0.000 0.215 171 L C 2.695 179.645 176.870 0.134 0.000 1.117 171 L CA 1.311 56.182 54.840 0.052 0.000 0.782 171 L CB -0.513 41.560 42.059 0.023 0.000 0.914 171 L HN 0.360 nan 8.230 nan 0.000 0.441 172 I N -0.083 120.544 120.570 0.095 0.000 2.756 172 I HA -0.155 4.031 4.170 0.028 0.000 0.262 172 I C 2.430 178.720 176.117 0.287 0.000 1.225 172 I CA 0.986 62.393 61.300 0.178 0.000 1.472 172 I CB -0.525 37.529 38.000 0.090 0.000 1.094 172 I HN 0.238 nan 8.210 nan 0.000 0.454 173 G N -0.797 108.147 108.800 0.240 0.000 2.509 173 G HA2 -0.181 3.796 3.960 0.028 0.000 0.218 173 G HA3 -0.181 3.796 3.960 0.028 0.000 0.218 173 G C 1.220 176.408 174.900 0.480 0.000 1.124 173 G CA 0.963 46.233 45.100 0.282 0.000 0.776 173 G HN 0.504 nan 8.290 nan 0.000 0.547 174 C N -2.605 116.979 119.300 0.473 0.000 3.269 174 C HA 0.460 4.937 4.460 0.028 0.000 0.227 174 C C 2.870 178.097 174.990 0.396 0.000 2.518 174 C CA 1.465 60.846 59.018 0.605 0.000 1.174 174 C CB -0.414 27.570 27.740 0.406 0.000 1.363 174 C HN 0.331 nan 8.230 nan 0.000 0.689 175 G N 0.368 109.310 108.800 0.237 0.000 2.421 175 G HA2 -0.158 3.819 3.960 0.028 0.000 0.216 175 G HA3 -0.158 3.819 3.960 0.028 0.000 0.216 175 G C 1.346 176.316 174.900 0.116 0.000 1.171 175 G CA 1.437 46.637 45.100 0.165 0.000 0.775 175 G HN 0.606 nan 8.290 nan 0.000 0.543 176 F N 2.296 122.261 119.950 0.024 0.000 2.075 176 F HA -0.092 4.453 4.527 0.030 0.000 0.297 176 F C 2.929 178.688 175.800 -0.069 0.000 1.113 176 F CA 2.024 59.989 58.000 -0.058 0.000 1.218 176 F CB -0.424 38.487 39.000 -0.147 0.000 0.984 176 F HN 0.156 nan 8.300 nan 0.000 0.472 177 S N -0.210 115.401 115.700 -0.147 0.000 2.370 177 S HA -0.207 4.280 4.470 0.028 0.000 0.226 177 S C 1.945 176.403 174.600 -0.236 0.000 1.033 177 S CA 1.776 59.801 58.200 -0.291 0.000 1.011 177 S CB -0.866 62.076 63.200 -0.430 0.000 0.852 177 S HN 0.512 nan 8.310 nan 0.000 0.457 178 T N 1.662 116.133 114.554 -0.139 0.000 2.652 178 T HA -0.089 4.278 4.350 0.028 0.000 0.267 178 T C 2.077 176.716 174.700 -0.101 0.000 1.039 178 T CA 1.535 63.613 62.100 -0.037 0.000 1.153 178 T CB -0.944 68.023 68.868 0.165 0.000 0.863 178 T HN 0.564 nan 8.240 nan 0.000 0.428 179 G N -0.564 108.152 108.800 -0.140 0.000 2.404 179 G HA2 -0.190 3.787 3.960 0.028 0.000 0.215 179 G HA3 -0.190 3.787 3.960 0.028 0.000 0.215 179 G C 1.403 176.140 174.900 -0.271 0.000 1.174 179 G CA 0.554 45.547 45.100 -0.179 0.000 0.780 179 G HN 0.507 nan 8.290 nan 0.000 0.537 180 Y N 1.801 121.762 120.300 -0.564 0.000 2.145 180 Y HA -0.061 4.506 4.550 0.028 0.000 0.286 180 Y C 2.849 178.538 175.900 -0.351 0.000 1.145 180 Y CA 1.851 59.616 58.100 -0.557 0.000 1.148 180 Y CB -0.464 37.375 38.460 -1.034 0.000 0.981 180 Y HN 0.143 nan 8.280 nan 0.000 0.507 181 G N -1.373 107.331 108.800 -0.161 0.000 2.422 181 G HA2 -0.247 3.730 3.960 0.028 0.000 0.218 181 G HA3 -0.247 3.730 3.960 0.028 0.000 0.218 181 G C 1.838 176.504 174.900 -0.391 0.000 1.146 181 G CA 1.050 45.856 45.100 -0.489 0.000 0.769 181 G HN 0.437 nan 8.290 nan 0.000 0.547 182 S N 0.956 116.508 115.700 -0.246 0.000 2.383 182 S HA -0.083 4.404 4.470 0.028 0.000 0.229 182 S C 2.725 177.314 174.600 -0.019 0.000 1.030 182 S CA 1.361 59.509 58.200 -0.087 0.000 1.002 182 S CB -0.313 62.894 63.200 0.012 0.000 0.829 182 S HN 0.612 nan 8.310 nan 0.000 0.467 183 A N 0.655 123.329 122.820 -0.244 0.000 1.855 183 A HA 0.065 4.402 4.320 0.028 0.000 0.213 183 A C 2.270 179.695 177.584 -0.264 0.000 1.195 183 A CA 1.234 53.112 52.037 -0.265 0.000 0.610 183 A CB -0.625 18.066 19.000 -0.514 0.000 0.837 183 A HN 0.348 nan 8.150 nan 0.000 0.444 184 V N -0.447 119.244 119.914 -0.370 0.000 2.878 184 V HA -0.037 4.100 4.120 0.028 0.000 0.250 184 V C 2.290 178.246 176.094 -0.229 0.000 1.075 184 V CA 2.095 64.204 62.300 -0.319 0.000 1.096 184 V CB -0.202 31.378 31.823 -0.405 0.000 0.724 184 V HN 0.657 nan 8.190 nan 0.000 0.467 185 K N -0.617 119.622 120.400 -0.268 0.000 2.286 185 K HA 0.069 4.405 4.320 0.028 0.000 0.203 185 K C 1.908 178.407 176.600 -0.168 0.000 1.078 185 K CA 0.668 56.809 56.287 -0.244 0.000 0.957 185 K CB 0.562 32.799 32.500 -0.439 0.000 1.018 185 K HN 0.183 nan 8.250 nan 0.000 0.484 186 V N 1.268 121.089 119.914 -0.155 0.000 2.273 186 V HA -0.050 4.087 4.120 0.028 0.000 0.242 186 V C 2.342 178.428 176.094 -0.013 0.000 1.035 186 V CA 1.977 64.234 62.300 -0.071 0.000 1.013 186 V CB -0.310 31.481 31.823 -0.052 0.000 0.652 186 V HN 0.436 nan 8.190 nan 0.000 0.452 187 A N -1.336 121.495 122.820 0.019 0.000 1.968 187 A HA -0.065 4.272 4.320 0.028 0.000 0.217 187 A C 1.234 178.787 177.584 -0.052 0.000 1.169 187 A CA 0.916 52.976 52.037 0.039 0.000 0.638 187 A CB -0.315 18.731 19.000 0.077 0.000 0.812 187 A HN 0.577 nan 8.150 nan 0.000 0.446 188 K N -0.662 119.654 120.400 -0.141 0.000 3.393 188 K HA -0.108 4.229 4.320 0.028 0.000 0.272 188 K C -0.508 175.874 176.600 -0.363 0.000 1.004 188 K CA 0.301 56.487 56.287 -0.168 0.000 0.764 188 K CB -2.078 30.389 32.500 -0.056 0.000 1.373 188 K HN 0.267 nan 8.250 nan 0.000 0.458 189 V N 1.475 121.017 119.914 -0.620 0.000 2.720 189 V HA -0.063 4.074 4.120 0.028 0.000 0.307 189 V C 1.341 177.196 176.094 -0.398 0.000 1.071 189 V CA 0.976 62.693 62.300 -0.970 0.000 1.199 189 V CB 0.889 32.347 31.823 -0.608 0.000 0.900 189 V HN 0.542 nan 8.190 nan 0.000 0.494 190 T N 2.413 116.862 114.554 -0.175 0.000 2.945 190 T HA 0.510 4.877 4.350 0.028 0.000 0.286 190 T C -0.350 174.375 174.700 0.043 0.000 1.025 190 T CA -0.813 61.304 62.100 0.028 0.000 1.039 190 T CB 1.423 70.387 68.868 0.161 0.000 1.068 190 T HN 0.644 nan 8.240 nan 0.000 0.497 191 Q N 0.271 120.088 119.800 0.028 0.000 2.300 191 Q HA 0.400 4.757 4.340 0.028 0.000 0.280 191 Q C 1.398 177.425 176.000 0.046 0.000 1.033 191 Q CA 1.513 57.332 55.803 0.027 0.000 0.903 191 Q CB -0.358 28.390 28.738 0.018 0.000 1.195 191 Q HN 1.334 nan 8.270 nan 0.000 0.386 192 G N 2.408 111.236 108.800 0.046 0.000 2.176 192 G HA2 -0.310 3.666 3.960 0.028 0.000 0.253 192 G HA3 -0.310 3.666 3.960 0.028 0.000 0.253 192 G C 0.096 175.040 174.900 0.072 0.000 0.979 192 G CA 0.358 45.487 45.100 0.048 0.000 0.641 192 G HN 1.039 nan 8.290 nan 0.000 0.530 193 S N -0.590 115.180 115.700 0.117 0.000 2.624 193 S HA 0.684 5.170 4.470 0.028 0.000 0.263 193 S C 0.107 174.802 174.600 0.158 0.000 1.287 193 S CA 0.533 58.840 58.200 0.178 0.000 0.990 193 S CB 1.806 65.232 63.200 0.376 0.000 0.950 193 S HN 0.561 nan 8.310 nan 0.000 0.561 194 T N 1.237 115.890 114.554 0.165 0.000 2.779 194 T HA 0.542 4.908 4.350 0.028 0.000 0.280 194 T C -0.575 174.242 174.700 0.195 0.000 0.987 194 T CA -0.443 61.737 62.100 0.133 0.000 0.966 194 T CB 0.121 69.036 68.868 0.078 0.000 0.933 194 T HN 0.766 nan 8.240 nan 0.000 0.442 195 C N 2.795 122.212 119.300 0.196 0.000 2.493 195 C HA 0.939 5.416 4.460 0.028 0.000 0.326 195 C C 0.407 175.507 174.990 0.184 0.000 1.200 195 C CA -0.844 58.337 59.018 0.272 0.000 1.739 195 C CB 0.790 28.718 27.740 0.314 0.000 2.300 195 C HN 1.004 nan 8.230 nan 0.000 0.500 196 A N 1.905 124.863 122.820 0.230 0.000 2.343 196 A HA 0.792 5.129 4.320 0.028 0.000 0.316 196 A C -1.122 176.627 177.584 0.275 0.000 1.104 196 A CA -0.291 51.826 52.037 0.133 0.000 0.768 196 A CB 0.871 19.919 19.000 0.081 0.000 1.213 196 A HN 0.734 nan 8.150 nan 0.000 0.456 197 V N 2.875 122.856 119.914 0.112 0.000 2.376 197 V HA 0.384 4.521 4.120 0.028 0.000 0.287 197 V C -1.195 174.949 176.094 0.083 0.000 1.015 197 V CA -0.254 62.166 62.300 0.200 0.000 0.834 197 V CB 0.718 32.588 31.823 0.078 0.000 1.001 197 V HN 0.708 nan 8.190 nan 0.000 0.428 198 F N 3.075 123.112 119.950 0.145 0.000 2.390 198 F HA 0.712 5.263 4.527 0.040 0.000 0.361 198 F C 0.948 176.819 175.800 0.118 0.000 1.124 198 F CA -0.062 58.010 58.000 0.119 0.000 1.149 198 F CB 1.359 40.425 39.000 0.110 0.000 1.160 198 F HN 0.763 nan 8.300 nan 0.000 0.501 199 G N 4.127 113.064 108.800 0.229 0.000 3.421 199 G HA2 -0.122 3.855 3.960 0.028 0.000 0.686 199 G HA3 -0.122 3.855 3.960 0.028 0.000 0.686 199 G C -0.779 174.203 174.900 0.137 0.000 1.056 199 G CA -1.081 44.128 45.100 0.181 0.000 0.891 199 G HN 0.690 nan 8.290 nan 0.000 0.514 200 L N 2.651 123.950 121.223 0.127 0.000 3.154 200 L HA 0.445 4.802 4.340 0.028 0.000 0.266 200 L C 1.603 178.528 176.870 0.092 0.000 1.300 200 L CA 0.039 54.946 54.840 0.112 0.000 1.028 200 L CB 0.193 42.344 42.059 0.152 0.000 1.412 200 L HN 0.756 nan 8.230 nan 0.000 0.564 201 G N -0.469 108.381 108.800 0.083 0.000 2.508 201 G HA2 0.323 4.300 3.960 0.028 0.000 0.278 201 G HA3 0.323 4.300 3.960 0.028 0.000 0.278 201 G C 1.064 176.003 174.900 0.064 0.000 1.389 201 G CA 0.229 45.369 45.100 0.067 0.000 1.050 201 G HN 0.242 nan 8.290 nan 0.000 0.522 202 G N -1.343 107.492 108.800 0.058 0.000 2.440 202 G HA2 -0.160 3.817 3.960 0.028 0.000 0.218 202 G HA3 -0.160 3.817 3.960 0.028 0.000 0.218 202 G C 1.623 176.563 174.900 0.066 0.000 1.154 202 G CA 1.540 46.679 45.100 0.065 0.000 0.767 202 G HN 0.420 nan 8.290 nan 0.000 0.552 203 V N 1.326 121.277 119.914 0.062 0.000 2.379 203 V HA 0.005 4.142 4.120 0.028 0.000 0.245 203 V C 3.118 179.225 176.094 0.021 0.000 1.044 203 V CA 1.847 64.176 62.300 0.048 0.000 1.036 203 V CB -1.056 30.809 31.823 0.071 0.000 0.664 203 V HN 0.423 nan 8.190 nan 0.000 0.453 204 G N -0.063 108.763 108.800 0.043 0.000 2.422 204 G HA2 -0.175 3.802 3.960 0.028 0.000 0.218 204 G HA3 -0.175 3.802 3.960 0.028 0.000 0.218 204 G C 1.593 176.495 174.900 0.003 0.000 1.146 204 G CA 0.727 45.844 45.100 0.028 0.000 0.769 204 G HN 0.459 nan 8.290 nan 0.000 0.547 205 L N 0.847 122.091 121.223 0.034 0.000 2.131 205 L HA -0.084 4.273 4.340 0.028 0.000 0.210 205 L C 3.118 180.009 176.870 0.036 0.000 1.092 205 L CA 1.119 55.986 54.840 0.044 0.000 0.759 205 L CB -0.290 41.812 42.059 0.072 0.000 0.903 205 L HN 0.169 nan 8.230 nan 0.000 0.435 206 S N -0.624 115.088 115.700 0.020 0.000 2.383 206 S HA -0.117 4.369 4.470 0.028 0.000 0.227 206 S C 2.064 176.592 174.600 -0.120 0.000 1.026 206 S CA 0.944 59.132 58.200 -0.021 0.000 0.981 206 S CB -0.137 63.003 63.200 -0.101 0.000 0.818 206 S HN 0.155 nan 8.310 nan 0.000 0.472 207 V N 2.365 122.169 119.914 -0.183 0.000 2.287 207 V HA -0.200 3.937 4.120 0.028 0.000 0.248 207 V C 2.078 177.983 176.094 -0.316 0.000 1.053 207 V CA 1.625 63.709 62.300 -0.361 0.000 1.027 207 V CB -0.695 30.848 31.823 -0.467 0.000 0.646 207 V HN 0.455 nan 8.190 nan 0.000 0.447 208 I N -0.709 119.759 120.570 -0.169 0.000 2.163 208 I HA -0.347 3.840 4.170 0.028 0.000 0.243 208 I C 2.547 178.633 176.117 -0.052 0.000 1.085 208 I CA 1.974 63.215 61.300 -0.099 0.000 1.347 208 I CB -0.347 37.634 38.000 -0.031 0.000 1.044 208 I HN 0.287 nan 8.210 nan 0.000 0.408 209 M N 0.228 119.842 119.600 0.023 0.000 2.080 209 M HA -0.171 4.326 4.480 0.028 0.000 0.260 209 M C 2.392 178.738 176.300 0.077 0.000 1.068 209 M CA 2.205 57.588 55.300 0.138 0.000 1.109 209 M CB -0.972 31.811 32.600 0.305 0.000 1.342 209 M HN 0.388 nan 8.290 nan 0.000 0.405 210 G N -0.579 108.138 108.800 -0.139 0.000 2.418 210 G HA2 -0.194 3.783 3.960 0.028 0.000 0.217 210 G HA3 -0.194 3.783 3.960 0.028 0.000 0.217 210 G C 1.493 176.174 174.900 -0.365 0.000 1.158 210 G CA 1.014 45.778 45.100 -0.561 0.000 0.771 210 G HN 0.484 nan 8.290 nan 0.000 0.545 211 C N 0.044 119.178 119.300 -0.275 0.000 2.425 211 C HA 0.058 4.534 4.460 0.028 0.000 0.277 211 C C 2.710 177.641 174.990 -0.098 0.000 1.280 211 C CA 1.111 60.018 59.018 -0.185 0.000 1.744 211 C CB -0.544 27.112 27.740 -0.140 0.000 1.989 211 C HN 0.526 nan 8.230 nan 0.000 0.491 212 K N 1.136 121.502 120.400 -0.056 0.000 2.057 212 K HA -0.101 4.236 4.320 0.028 0.000 0.206 212 K C 2.141 178.745 176.600 0.006 0.000 1.050 212 K CA 1.493 57.778 56.287 -0.004 0.000 0.935 212 K CB -0.281 32.237 32.500 0.030 0.000 0.715 212 K HN 0.408 nan 8.250 nan 0.000 0.439 213 A N 0.914 123.739 122.820 0.008 0.000 1.972 213 A HA -0.062 4.275 4.320 0.028 0.000 0.219 213 A C 2.127 179.702 177.584 -0.016 0.000 1.169 213 A CA 1.709 53.770 52.037 0.040 0.000 0.635 213 A CB -0.503 18.561 19.000 0.108 0.000 0.810 213 A HN 0.444 nan 8.150 nan 0.000 0.446 214 A N -1.826 120.943 122.820 -0.085 0.000 2.235 214 A HA 0.405 4.742 4.320 0.028 0.000 0.208 214 A C 1.719 179.274 177.584 -0.047 0.000 1.172 214 A CA 1.197 53.180 52.037 -0.090 0.000 0.786 214 A CB -0.882 18.017 19.000 -0.167 0.000 0.804 214 A HN 1.886 nan 8.150 nan 0.000 0.479 215 G N -1.830 106.957 108.800 -0.022 0.000 2.132 215 G HA2 0.123 4.100 3.960 0.028 0.000 0.228 215 G HA3 0.123 4.100 3.960 0.028 0.000 0.228 215 G C 0.405 175.310 174.900 0.010 0.000 1.000 215 G CA 0.207 45.307 45.100 0.000 0.000 0.693 215 G HN 1.589 nan 8.290 nan 0.000 0.515 216 A N -0.191 122.632 122.820 0.005 0.000 2.531 216 A HA 0.690 5.026 4.320 0.028 0.000 0.236 216 A C 1.682 179.288 177.584 0.036 0.000 1.062 216 A CA 1.161 53.219 52.037 0.036 0.000 0.760 216 A CB 0.421 19.446 19.000 0.042 0.000 0.995 216 A HN 1.825 nan 8.150 nan 0.000 0.501 217 A N 2.814 125.662 122.820 0.047 0.000 1.975 217 A HA 0.199 4.536 4.320 0.028 0.000 0.215 217 A C 1.166 178.770 177.584 0.033 0.000 1.170 217 A CA 0.775 52.833 52.037 0.036 0.000 0.656 217 A CB 0.087 19.109 19.000 0.037 0.000 0.821 217 A HN 0.773 nan 8.150 nan 0.000 0.449 218 R N -1.002 119.524 120.500 0.042 0.000 2.621 218 R HA 0.676 5.033 4.340 0.028 0.000 0.284 218 R C -1.804 174.520 176.300 0.040 0.000 0.998 218 R CA -0.323 55.796 56.100 0.032 0.000 0.895 218 R CB 1.857 32.175 30.300 0.029 0.000 1.195 218 R HN 0.211 nan 8.270 nan 0.000 0.450 219 I N 4.625 125.206 120.570 0.018 0.000 2.503 219 I HA 0.337 4.524 4.170 0.028 0.000 0.282 219 I C -0.556 175.549 176.117 -0.020 0.000 1.059 219 I CA -0.453 60.857 61.300 0.016 0.000 1.081 219 I CB 1.722 39.726 38.000 0.007 0.000 1.210 219 I HN 0.435 nan 8.210 nan 0.000 0.450 220 I N 5.371 125.922 120.570 -0.032 0.000 2.297 220 I HA 0.370 4.557 4.170 0.028 0.000 0.291 220 I C 0.984 177.020 176.117 -0.136 0.000 1.033 220 I CA -0.237 61.005 61.300 -0.096 0.000 1.253 220 I CB 1.151 39.088 38.000 -0.105 0.000 1.396 220 I HN 0.586 nan 8.210 nan 0.000 0.476 221 G N 5.677 114.376 108.800 -0.169 0.000 2.395 221 G HA2 0.529 4.506 3.960 0.028 0.000 0.283 221 G HA3 0.529 4.506 3.960 0.028 0.000 0.283 221 G C -0.601 174.154 174.900 -0.242 0.000 1.178 221 G CA -0.248 44.753 45.100 -0.166 0.000 0.837 221 G HN 0.374 nan 8.290 nan 0.000 0.518 222 V N 2.953 122.746 119.914 -0.202 0.000 2.483 222 V HA 0.539 4.676 4.120 0.028 0.000 0.297 222 V C -0.860 175.272 176.094 0.063 0.000 1.027 222 V CA -0.728 61.456 62.300 -0.193 0.000 0.855 222 V CB 1.679 33.128 31.823 -0.622 0.000 0.995 222 V HN 0.809 nan 8.190 nan 0.000 0.424 223 D N 2.584 123.143 120.400 0.266 0.000 2.717 223 D HA 0.349 5.006 4.640 0.028 0.000 0.223 223 D C 0.593 177.035 176.300 0.236 0.000 1.240 223 D CA -0.486 53.674 54.000 0.267 0.000 0.801 223 D CB 2.571 43.543 40.800 0.285 0.000 1.556 223 D HN 0.501 nan 8.370 nan 0.000 0.462 224 I N -0.238 120.414 120.570 0.137 0.000 3.111 224 I HA 0.175 4.362 4.170 0.028 0.000 0.272 224 I C 0.514 176.628 176.117 -0.007 0.000 1.268 224 I CA 0.182 61.535 61.300 0.087 0.000 1.467 224 I CB -0.065 37.986 38.000 0.085 0.000 1.087 224 I HN -0.037 nan 8.210 nan 0.000 0.467 225 N N 2.813 121.473 118.700 -0.066 0.000 2.546 225 N HA 0.101 4.858 4.740 0.028 0.000 0.238 225 N C 0.795 176.040 175.510 -0.442 0.000 0.984 225 N CA -0.427 52.525 53.050 -0.163 0.000 0.935 225 N CB 1.249 39.684 38.487 -0.086 0.000 1.122 225 N HN 0.317 nan 8.380 nan 0.000 0.510 226 K N 1.864 121.912 120.400 -0.587 0.000 2.442 226 K HA 0.009 4.346 4.320 0.028 0.000 0.198 226 K C 0.321 176.498 176.600 -0.705 0.000 1.042 226 K CA 1.210 56.808 56.287 -1.148 0.000 0.958 226 K CB 0.268 32.413 32.500 -0.591 0.000 0.766 226 K HN 0.223 nan 8.250 nan 0.000 0.474 227 D N 1.181 121.373 120.400 -0.346 0.000 2.310 227 D HA -0.086 4.571 4.640 0.028 0.000 0.212 227 D C 1.051 177.281 176.300 -0.117 0.000 0.965 227 D CA 0.732 54.630 54.000 -0.170 0.000 0.879 227 D CB 0.115 40.860 40.800 -0.092 0.000 0.921 227 D HN 0.238 nan 8.370 nan 0.000 0.510 228 K N -0.023 120.282 120.400 -0.159 0.000 2.418 228 K HA 0.021 4.357 4.320 0.028 0.000 0.195 228 K C 1.477 178.185 176.600 0.180 0.000 1.035 228 K CA 0.058 56.351 56.287 0.011 0.000 1.003 228 K CB -0.064 32.462 32.500 0.044 0.000 0.793 228 K HN 0.175 nan 8.250 nan 0.000 0.494 229 F N 1.323 121.288 119.950 0.024 0.000 2.206 229 F HA 0.004 4.547 4.527 0.026 0.000 0.298 229 F C 2.443 178.255 175.800 0.020 0.000 1.090 229 F CA 0.187 58.199 58.000 0.021 0.000 1.323 229 F CB -1.312 37.700 39.000 0.020 0.000 1.028 229 F HN -0.034 nan 8.300 nan 0.000 0.492 230 A N 0.140 123.081 122.820 0.203 0.000 1.883 230 A HA -0.258 4.079 4.320 0.028 0.000 0.217 230 A C 2.250 179.891 177.584 0.095 0.000 1.186 230 A CA 2.171 54.280 52.037 0.120 0.000 0.624 230 A CB -0.696 18.352 19.000 0.080 0.000 0.822 230 A HN 0.219 nan 8.150 nan 0.000 0.444 231 K N 0.155 120.610 120.400 0.092 0.000 2.097 231 K HA 0.079 4.416 4.320 0.028 0.000 0.205 231 K C 1.949 178.597 176.600 0.080 0.000 1.050 231 K CA 1.537 57.870 56.287 0.076 0.000 0.938 231 K CB -0.603 31.939 32.500 0.069 0.000 0.718 231 K HN 0.320 nan 8.250 nan 0.000 0.442 232 A N 1.027 123.908 122.820 0.101 0.000 1.908 232 A HA -0.202 4.135 4.320 0.028 0.000 0.218 232 A C 1.956 179.571 177.584 0.052 0.000 1.181 232 A CA 1.942 54.027 52.037 0.080 0.000 0.627 232 A CB -0.466 18.592 19.000 0.097 0.000 0.818 232 A HN 0.384 nan 8.150 nan 0.000 0.445 233 K N -0.606 119.826 120.400 0.052 0.000 2.057 233 K HA -0.176 4.161 4.320 0.028 0.000 0.207 233 K C 2.125 178.748 176.600 0.038 0.000 1.049 233 K CA 1.389 57.696 56.287 0.033 0.000 0.931 233 K CB -0.163 32.356 32.500 0.032 0.000 0.714 233 K HN 0.729 nan 8.250 nan 0.000 0.440 234 E N 1.176 121.405 120.200 0.048 0.000 2.118 234 E HA -0.179 4.187 4.350 0.028 0.000 0.195 234 E C 1.625 178.256 176.600 0.051 0.000 0.992 234 E CA 1.628 58.056 56.400 0.046 0.000 0.804 234 E CB 0.135 29.864 29.700 0.048 0.000 0.741 234 E HN 0.234 nan 8.360 nan 0.000 0.458 235 V N -3.629 116.320 119.914 0.057 0.000 3.649 235 V HA 0.454 4.591 4.120 0.028 0.000 0.275 235 V C 1.119 177.247 176.094 0.057 0.000 1.281 235 V CA 0.689 63.030 62.300 0.068 0.000 1.143 235 V CB 0.470 32.343 31.823 0.084 0.000 0.892 235 V HN 0.354 nan 8.190 nan 0.000 0.441 236 G N -0.598 108.226 108.800 0.040 0.000 2.672 236 G HA2 0.121 4.098 3.960 0.028 0.000 0.197 236 G HA3 0.121 4.098 3.960 0.028 0.000 0.197 236 G C 0.434 175.341 174.900 0.012 0.000 0.995 236 G CA -0.004 45.113 45.100 0.028 0.000 0.754 236 G HN 1.322 nan 8.290 nan 0.000 0.505 237 A N 1.154 123.977 122.820 0.005 0.000 2.511 237 A HA 0.545 4.881 4.320 0.028 0.000 0.242 237 A C 1.655 179.227 177.584 -0.019 0.000 1.069 237 A CA 1.621 53.648 52.037 -0.017 0.000 0.763 237 A CB 0.263 19.240 19.000 -0.037 0.000 1.001 237 A HN 1.258 nan 8.150 nan 0.000 0.498 238 T N -0.275 114.264 114.554 -0.025 0.000 3.067 238 T HA 0.263 4.630 4.350 0.028 0.000 0.257 238 T C 0.375 175.051 174.700 -0.041 0.000 1.105 238 T CA 0.975 63.062 62.100 -0.022 0.000 1.104 238 T CB -0.127 68.734 68.868 -0.011 0.000 0.925 238 T HN 0.749 nan 8.240 nan 0.000 0.498 239 E N -1.167 118.988 120.200 -0.075 0.000 2.388 239 E HA 0.567 4.933 4.350 0.028 0.000 0.280 239 E C -1.841 174.632 176.600 -0.211 0.000 1.019 239 E CA -0.990 55.343 56.400 -0.113 0.000 0.806 239 E CB 2.130 31.778 29.700 -0.086 0.000 1.246 239 E HN 0.129 nan 8.360 nan 0.000 0.443 240 C N 1.451 120.548 119.300 -0.340 0.000 2.698 240 C HA 0.755 5.232 4.460 0.028 0.000 0.309 240 C C -0.822 173.799 174.990 -0.615 0.000 1.186 240 C CA -0.652 57.962 59.018 -0.673 0.000 1.474 240 C CB 1.184 28.062 27.740 -1.437 0.000 2.020 240 C HN 0.529 nan 8.230 nan 0.000 0.474 241 V N 1.272 120.904 119.914 -0.470 0.000 2.789 241 V HA 0.709 4.846 4.120 0.028 0.000 0.311 241 V C -0.896 175.293 176.094 0.158 0.000 1.073 241 V CA -0.435 61.822 62.300 -0.072 0.000 0.921 241 V CB 1.950 33.749 31.823 -0.040 0.000 1.009 241 V HN 0.819 nan 8.190 nan 0.000 0.426 242 N N 4.284 123.239 118.700 0.424 0.000 2.469 242 N HA 0.543 5.300 4.740 0.028 0.000 0.253 242 N C -1.996 173.746 175.510 0.388 0.000 0.970 242 N CA -2.381 50.921 53.050 0.420 0.000 0.940 242 N CB 2.207 40.919 38.487 0.375 0.000 1.128 242 N HN 0.373 nan 8.380 nan 0.000 0.503 243 P HA -0.153 nan 4.420 nan 0.000 0.217 243 P C 0.748 178.214 177.300 0.276 0.000 1.148 243 P CA 1.411 64.660 63.100 0.247 0.000 0.828 243 P CB 0.348 32.144 31.700 0.160 0.000 0.783 244 Q N -0.903 119.018 119.800 0.202 0.000 2.291 244 Q HA -0.157 4.200 4.340 0.028 0.000 0.206 244 Q C 1.139 177.202 176.000 0.105 0.000 0.976 244 Q CA 1.019 56.902 55.803 0.133 0.000 0.875 244 Q CB -0.474 28.318 28.738 0.089 0.000 0.927 244 Q HN 0.324 nan 8.270 nan 0.000 0.450 245 D N -0.925 119.539 120.400 0.108 0.000 2.355 245 D HA -0.018 4.639 4.640 0.028 0.000 0.218 245 D C -0.494 175.650 176.300 -0.259 0.000 1.004 245 D CA 0.693 54.623 54.000 -0.117 0.000 0.880 245 D CB 0.208 40.851 40.800 -0.262 0.000 0.911 245 D HN 0.166 nan 8.370 nan 0.000 0.528 246 Y N -0.082 120.240 120.300 0.037 0.000 2.446 246 Y HA 0.300 4.868 4.550 0.029 0.000 0.338 246 Y C 1.500 177.416 175.900 0.026 0.000 1.055 246 Y CA -0.857 57.261 58.100 0.029 0.000 1.101 246 Y CB 1.697 40.175 38.460 0.030 0.000 1.221 246 Y HN -0.407 nan 8.280 nan 0.000 0.460 247 K N 1.057 121.551 120.400 0.158 0.000 2.167 247 K HA 0.037 4.374 4.320 0.028 0.000 0.203 247 K C 0.036 176.696 176.600 0.099 0.000 1.052 247 K CA 0.838 57.185 56.287 0.099 0.000 0.956 247 K CB 0.182 32.717 32.500 0.057 0.000 0.735 247 K HN 0.524 nan 8.250 nan 0.000 0.451 248 K N 1.037 121.507 120.400 0.116 0.000 2.109 248 K HA 0.214 4.550 4.320 0.028 0.000 0.243 248 K C -2.635 173.998 176.600 0.056 0.000 1.006 248 K CA -2.203 54.126 56.287 0.070 0.000 0.917 248 K CB 0.416 32.950 32.500 0.056 0.000 1.081 248 K HN -0.236 nan 8.250 nan 0.000 0.468 249 P HA -0.012 nan 4.420 nan 0.000 0.268 249 P C 0.306 177.597 177.300 -0.016 0.000 1.204 249 P CA 0.057 63.166 63.100 0.015 0.000 0.768 249 P CB 0.392 32.095 31.700 0.004 0.000 0.842 250 I N 3.276 123.840 120.570 -0.010 0.000 2.454 250 I HA -0.276 3.911 4.170 0.028 0.000 0.254 250 I C 2.245 178.345 176.117 -0.028 0.000 1.156 250 I CA 1.507 62.766 61.300 -0.069 0.000 1.433 250 I CB -0.585 37.401 38.000 -0.024 0.000 1.082 250 I HN 0.435 nan 8.210 nan 0.000 0.432 251 Q N -0.180 119.631 119.800 0.018 0.000 2.124 251 Q HA -0.293 4.064 4.340 0.028 0.000 0.202 251 Q C 2.078 178.058 176.000 -0.033 0.000 0.977 251 Q CA 2.002 57.810 55.803 0.008 0.000 0.850 251 Q CB -0.800 27.927 28.738 -0.020 0.000 0.901 251 Q HN 0.673 nan 8.270 nan 0.000 0.429 252 E N 0.684 120.859 120.200 -0.042 0.000 2.072 252 E HA -0.147 4.220 4.350 0.028 0.000 0.191 252 E C 2.086 178.649 176.600 -0.062 0.000 0.985 252 E CA 1.275 57.647 56.400 -0.046 0.000 0.801 252 E CB 0.146 29.827 29.700 -0.031 0.000 0.750 252 E HN 0.292 nan 8.360 nan 0.000 0.452 253 V N 1.376 121.228 119.914 -0.104 0.000 2.287 253 V HA -0.292 3.845 4.120 0.028 0.000 0.248 253 V C 2.456 178.470 176.094 -0.133 0.000 1.053 253 V CA 1.653 63.857 62.300 -0.160 0.000 1.027 253 V CB -0.485 31.101 31.823 -0.394 0.000 0.646 253 V HN 0.337 nan 8.190 nan 0.000 0.447 254 L N -0.484 120.666 121.223 -0.121 0.000 2.141 254 L HA -0.143 4.214 4.340 0.028 0.000 0.209 254 L C 2.612 179.448 176.870 -0.057 0.000 1.094 254 L CA 1.734 56.523 54.840 -0.085 0.000 0.763 254 L CB -0.918 41.111 42.059 -0.050 0.000 0.908 254 L HN 0.348 nan 8.230 nan 0.000 0.437 255 T N -1.031 113.491 114.554 -0.054 0.000 2.746 255 T HA -0.203 4.164 4.350 0.028 0.000 0.267 255 T C 1.861 176.534 174.700 -0.045 0.000 1.039 255 T CA 1.350 63.418 62.100 -0.054 0.000 1.142 255 T CB -0.130 68.702 68.868 -0.060 0.000 0.866 255 T HN 0.305 nan 8.240 nan 0.000 0.444 256 E N 1.176 121.351 120.200 -0.042 0.000 2.072 256 E HA -0.067 4.299 4.350 0.028 0.000 0.191 256 E C 2.148 178.733 176.600 -0.024 0.000 0.985 256 E CA 1.019 57.402 56.400 -0.028 0.000 0.801 256 E CB -0.278 29.410 29.700 -0.020 0.000 0.750 256 E HN 0.507 nan 8.360 nan 0.000 0.452 257 M N 0.627 120.208 119.600 -0.032 0.000 2.159 257 M HA -0.132 4.364 4.480 0.028 0.000 0.263 257 M C 2.092 178.381 176.300 -0.018 0.000 1.063 257 M CA 1.855 57.140 55.300 -0.025 0.000 1.110 257 M CB -0.133 32.442 32.600 -0.041 0.000 1.374 257 M HN 0.068 nan 8.290 nan 0.000 0.411 258 S N -0.768 114.919 115.700 -0.022 0.000 2.634 258 S HA 0.114 4.601 4.470 0.028 0.000 0.221 258 S C 0.312 174.907 174.600 -0.009 0.000 0.952 258 S CA -0.440 57.753 58.200 -0.012 0.000 0.930 258 S CB -0.441 62.751 63.200 -0.015 0.000 0.780 258 S HN 0.500 nan 8.310 nan 0.000 0.498 259 N N 1.441 120.134 118.700 -0.012 0.000 2.725 259 N HA -0.173 4.584 4.740 0.028 0.000 0.251 259 N C 0.698 176.197 175.510 -0.018 0.000 1.031 259 N CA 1.035 54.079 53.050 -0.010 0.000 0.720 259 N CB -1.687 36.801 38.487 0.001 0.000 0.930 259 N HN 1.067 nan 8.380 nan 0.000 0.543 260 G N -1.990 106.788 108.800 -0.036 0.000 2.164 260 G HA2 0.344 4.321 3.960 0.028 0.000 0.154 260 G HA3 0.344 4.321 3.960 0.028 0.000 0.154 260 G C 0.301 175.143 174.900 -0.096 0.000 1.014 260 G CA 0.373 45.437 45.100 -0.060 0.000 0.683 260 G HN 1.472 nan 8.290 nan 0.000 0.500 261 G N -1.895 106.855 108.800 -0.084 0.000 2.525 261 G HA2 0.496 4.472 3.960 0.028 0.000 0.685 261 G HA3 0.496 4.472 3.960 0.028 0.000 0.685 261 G C -0.006 174.842 174.900 -0.086 0.000 1.285 261 G CA 0.150 45.185 45.100 -0.108 0.000 0.849 261 G HN 1.915 nan 8.290 nan 0.000 0.653 262 V N -0.826 119.046 119.914 -0.072 0.000 2.953 262 V HA 0.615 4.752 4.120 0.028 0.000 0.304 262 V C 1.120 177.161 176.094 -0.089 0.000 1.073 262 V CA 0.616 62.895 62.300 -0.035 0.000 1.064 262 V CB 1.619 33.451 31.823 0.014 0.000 1.047 262 V HN 0.727 nan 8.190 nan 0.000 0.478 263 D N 1.086 121.443 120.400 -0.071 0.000 2.123 263 D HA 0.057 4.714 4.640 0.028 0.000 0.200 263 D C -0.081 175.790 176.300 -0.714 0.000 0.976 263 D CA 1.978 55.791 54.000 -0.311 0.000 0.831 263 D CB 0.084 40.732 40.800 -0.254 0.000 0.974 263 D HN 0.572 nan 8.370 nan 0.000 0.469 264 F N -0.049 119.908 119.950 0.011 0.000 2.557 264 F HA 0.243 4.786 4.527 0.027 0.000 0.316 264 F C 0.056 175.779 175.800 -0.129 0.000 1.141 264 F CA -0.983 56.961 58.000 -0.094 0.000 0.922 264 F CB 2.085 41.075 39.000 -0.015 0.000 1.194 264 F HN -0.309 nan 8.300 nan 0.000 0.443 265 S N 1.633 117.234 115.700 -0.165 0.000 2.599 265 S HA 0.892 5.379 4.470 0.028 0.000 0.294 265 S C -1.403 172.954 174.600 -0.405 0.000 1.094 265 S CA -0.709 57.457 58.200 -0.056 0.000 0.931 265 S CB 1.913 65.166 63.200 0.088 0.000 1.093 265 S HN 0.326 nan 8.310 nan 0.000 0.488 266 F N 0.414 120.508 119.950 0.239 0.000 2.557 266 F HA 0.480 5.025 4.527 0.030 0.000 0.316 266 F C 0.074 176.006 175.800 0.220 0.000 1.141 266 F CA -0.620 57.492 58.000 0.187 0.000 0.922 266 F CB 1.956 41.039 39.000 0.139 0.000 1.194 266 F HN 0.606 nan 8.300 nan 0.000 0.443 267 E N 3.044 123.398 120.200 0.257 0.000 2.081 267 E HA 0.428 4.795 4.350 0.028 0.000 0.281 267 E C -0.809 175.915 176.600 0.206 0.000 0.986 267 E CA -0.137 56.367 56.400 0.174 0.000 0.796 267 E CB 1.575 31.304 29.700 0.048 0.000 1.085 267 E HN 0.522 nan 8.360 nan 0.000 0.398 268 V N 6.433 126.485 119.914 0.230 0.000 2.778 268 V HA 0.231 4.368 4.120 0.028 0.000 0.356 268 V C 0.785 176.980 176.094 0.168 0.000 1.283 268 V CA -0.083 62.328 62.300 0.185 0.000 1.247 268 V CB -0.423 31.502 31.823 0.168 0.000 1.408 268 V HN 0.603 nan 8.190 nan 0.000 0.620 269 I N 0.449 121.117 120.570 0.164 0.000 3.623 269 I HA 0.603 4.790 4.170 0.028 0.000 0.253 269 I C 1.546 177.757 176.117 0.157 0.000 1.144 269 I CA 0.723 62.118 61.300 0.157 0.000 1.461 269 I CB 0.577 38.672 38.000 0.159 0.000 1.575 269 I HN 0.423 nan 8.210 nan 0.000 0.445 270 G N 2.414 111.288 108.800 0.122 0.000 2.337 270 G HA2 -0.100 3.877 3.960 0.028 0.000 0.134 270 G HA3 -0.100 3.877 3.960 0.028 0.000 0.134 270 G C -0.296 174.634 174.900 0.050 0.000 1.052 270 G CA -0.693 44.462 45.100 0.092 0.000 0.737 270 G HN 0.220 nan 8.290 nan 0.000 0.485 271 R N -0.548 119.980 120.500 0.047 0.000 2.621 271 R HA 0.605 4.962 4.340 0.028 0.000 0.292 271 R C 1.456 177.768 176.300 0.020 0.000 0.969 271 R CA -1.004 55.115 56.100 0.032 0.000 0.887 271 R CB 1.438 31.765 30.300 0.046 0.000 1.180 271 R HN 0.081 nan 8.270 nan 0.000 0.450 272 L N 1.437 122.669 121.223 0.014 0.000 2.046 272 L HA -0.239 4.118 4.340 0.028 0.000 0.208 272 L C 1.802 178.685 176.870 0.023 0.000 1.077 272 L CA 1.539 56.391 54.840 0.020 0.000 0.747 272 L CB -0.436 41.632 42.059 0.015 0.000 0.896 272 L HN 0.747 nan 8.230 nan 0.000 0.432 273 D N -0.644 119.764 120.400 0.014 0.000 2.117 273 D HA -0.197 4.459 4.640 0.028 0.000 0.197 273 D C 1.933 178.215 176.300 -0.029 0.000 0.987 273 D CA 1.972 55.974 54.000 0.003 0.000 0.829 273 D CB -0.914 39.894 40.800 0.012 0.000 0.961 273 D HN 0.371 nan 8.370 nan 0.000 0.460 274 T N -2.018 112.515 114.554 -0.035 0.000 2.951 274 T HA 0.009 4.375 4.350 0.028 0.000 0.268 274 T C 2.180 176.753 174.700 -0.211 0.000 1.073 274 T CA 0.716 62.736 62.100 -0.134 0.000 1.134 274 T CB -0.431 68.407 68.868 -0.049 0.000 0.884 274 T HN 0.088 nan 8.240 nan 0.000 0.479 275 M N 0.917 120.482 119.600 -0.058 0.000 2.117 275 M HA -0.036 4.461 4.480 0.028 0.000 0.262 275 M C 2.439 178.764 176.300 0.041 0.000 1.065 275 M CA 1.307 56.634 55.300 0.046 0.000 1.114 275 M CB -0.538 32.153 32.600 0.152 0.000 1.361 275 M HN 0.143 nan 8.290 nan 0.000 0.408 276 V N -0.395 119.521 119.914 0.004 0.000 2.358 276 V HA -0.206 3.931 4.120 0.028 0.000 0.246 276 V C 2.299 178.273 176.094 -0.200 0.000 1.047 276 V CA 2.057 64.298 62.300 -0.100 0.000 1.035 276 V CB -1.028 30.769 31.823 -0.044 0.000 0.658 276 V HN 0.485 nan 8.190 nan 0.000 0.452 277 T N 0.616 115.055 114.554 -0.192 0.000 2.684 277 T HA -0.188 4.179 4.350 0.028 0.000 0.267 277 T C 2.083 176.592 174.700 -0.318 0.000 1.036 277 T CA 1.789 63.763 62.100 -0.210 0.000 1.148 277 T CB -0.421 68.349 68.868 -0.164 0.000 0.863 277 T HN 0.571 nan 8.240 nan 0.000 0.436 278 A N 1.103 123.587 122.820 -0.560 0.000 1.902 278 A HA -0.015 4.322 4.320 0.028 0.000 0.217 278 A C 2.238 179.649 177.584 -0.289 0.000 1.181 278 A CA 1.341 53.049 52.037 -0.549 0.000 0.623 278 A CB -0.786 17.834 19.000 -0.633 0.000 0.818 278 A HN 0.424 nan 8.150 nan 0.000 0.443 279 L N -0.267 120.735 121.223 -0.369 0.000 2.017 279 L HA -0.107 4.250 4.340 0.028 0.000 0.208 279 L C 2.552 179.193 176.870 -0.382 0.000 1.073 279 L CA 2.656 57.177 54.840 -0.531 0.000 0.745 279 L CB -0.794 40.633 42.059 -1.054 0.000 0.894 279 L HN 0.311 nan 8.230 nan 0.000 0.432 280 S N -1.357 114.155 115.700 -0.313 0.000 2.399 280 S HA -0.211 4.276 4.470 0.028 0.000 0.231 280 S C 2.268 176.771 174.600 -0.163 0.000 1.022 280 S CA 1.225 59.289 58.200 -0.226 0.000 0.983 280 S CB -0.823 62.272 63.200 -0.175 0.000 0.803 280 S HN 0.799 nan 8.310 nan 0.000 0.480 281 C N 0.986 120.217 119.300 -0.115 0.000 2.500 281 C HA 0.398 4.874 4.460 0.028 0.000 0.273 281 C C 1.371 176.312 174.990 -0.082 0.000 1.428 281 C CA -1.415 57.571 59.018 -0.052 0.000 1.766 281 C CB -2.340 25.441 27.740 0.068 0.000 1.817 281 C HN 0.526 nan 8.230 nan 0.000 0.543 282 C N 2.449 121.667 119.300 -0.137 0.000 2.605 282 C HA 0.283 4.759 4.460 0.028 0.000 0.404 282 C C 0.712 175.563 174.990 -0.231 0.000 1.284 282 C CA 0.003 58.915 59.018 -0.177 0.000 2.199 282 C CB 0.048 27.657 27.740 -0.219 0.000 2.647 282 C HN 0.630 nan 8.230 nan 0.000 0.604 283 Q N 2.151 121.773 119.800 -0.297 0.000 2.286 283 Q HA -0.032 4.325 4.340 0.028 0.000 0.290 283 Q C 1.297 177.039 176.000 -0.430 0.000 1.049 283 Q CA 0.640 56.189 55.803 -0.424 0.000 0.923 283 Q CB 0.558 28.876 28.738 -0.701 0.000 1.183 283 Q HN 0.942 nan 8.270 nan 0.000 0.383 284 E N 3.055 123.052 120.200 -0.338 0.000 2.204 284 E HA -0.145 4.221 4.350 0.028 0.000 0.194 284 E C 0.962 177.417 176.600 -0.243 0.000 0.989 284 E CA 1.181 57.429 56.400 -0.254 0.000 0.824 284 E CB 0.019 29.607 29.700 -0.186 0.000 0.756 284 E HN 0.570 nan 8.360 nan 0.000 0.477 285 A N 0.519 123.153 122.820 -0.311 0.000 2.044 285 A HA 0.050 4.387 4.320 0.028 0.000 0.213 285 A C 1.147 178.671 177.584 -0.100 0.000 1.169 285 A CA 0.684 52.614 52.037 -0.180 0.000 0.724 285 A CB -0.199 18.739 19.000 -0.103 0.000 0.840 285 A HN 0.552 nan 8.150 nan 0.000 0.463 286 Y N -3.286 116.951 120.300 -0.106 0.000 2.791 286 Y HA 0.516 5.084 4.550 0.030 0.000 0.263 286 Y C 0.635 176.423 175.900 -0.187 0.000 1.089 286 Y CA -1.183 56.844 58.100 -0.122 0.000 1.253 286 Y CB -0.811 37.585 38.460 -0.107 0.000 1.360 286 Y HN 0.091 nan 8.280 nan 0.000 0.569 287 G N 1.279 109.930 108.800 -0.248 0.000 2.569 287 G HA2 0.473 4.450 3.960 0.028 0.000 0.249 287 G HA3 0.473 4.450 3.960 0.028 0.000 0.249 287 G C -1.038 173.740 174.900 -0.204 0.000 1.216 287 G CA -0.186 44.759 45.100 -0.257 0.000 0.845 287 G HN 0.111 nan 8.290 nan 0.000 0.568 288 V N 0.217 119.981 119.914 -0.249 0.000 2.588 288 V HA 0.616 4.753 4.120 0.028 0.000 0.304 288 V C -0.059 175.958 176.094 -0.128 0.000 1.042 288 V CA -0.739 61.489 62.300 -0.120 0.000 0.877 288 V CB 1.840 33.666 31.823 0.005 0.000 0.996 288 V HN 0.801 nan 8.190 nan 0.000 0.425 289 S N 3.338 118.992 115.700 -0.076 0.000 2.532 289 S HA 0.788 5.275 4.470 0.028 0.000 0.299 289 S C -1.043 173.591 174.600 0.058 0.000 1.105 289 S CA -0.432 57.721 58.200 -0.078 0.000 1.018 289 S CB 1.598 64.734 63.200 -0.106 0.000 1.021 289 S HN 0.489 nan 8.310 nan 0.000 0.483 290 V N 6.345 126.207 119.914 -0.086 0.000 2.409 290 V HA 0.489 4.626 4.120 0.028 0.000 0.291 290 V C -0.227 175.918 176.094 0.085 0.000 1.020 290 V CA -0.688 61.614 62.300 0.003 0.000 0.848 290 V CB 1.446 33.261 31.823 -0.015 0.000 0.990 290 V HN 0.826 nan 8.190 nan 0.000 0.430 291 I N 4.894 125.497 120.570 0.056 0.000 2.352 291 I HA 0.235 4.422 4.170 0.028 0.000 0.290 291 I C 0.722 176.865 176.117 0.043 0.000 1.036 291 I CA 0.057 61.380 61.300 0.038 0.000 1.336 291 I CB 1.401 39.354 38.000 -0.079 0.000 1.407 291 I HN 0.413 nan 8.210 nan 0.000 0.497 292 V N 4.990 124.960 119.914 0.094 0.000 3.219 292 V HA 0.173 4.310 4.120 0.028 0.000 0.240 292 V C 1.307 177.457 176.094 0.093 0.000 1.222 292 V CA 0.265 62.624 62.300 0.098 0.000 1.181 292 V CB 0.057 31.961 31.823 0.135 0.000 0.941 292 V HN 0.850 nan 8.190 nan 0.000 0.471 293 G N 0.677 109.538 108.800 0.102 0.000 2.544 293 G HA2 0.371 4.348 3.960 0.028 0.000 0.242 293 G HA3 0.371 4.348 3.960 0.028 0.000 0.242 293 G C -0.607 174.343 174.900 0.082 0.000 1.247 293 G CA 0.061 45.229 45.100 0.113 0.000 0.840 293 G HN 0.116 nan 8.290 nan 0.000 0.578 294 V N 4.980 124.966 119.914 0.120 0.000 2.347 294 V HA 0.344 4.480 4.120 0.028 0.000 0.280 294 V C -1.554 174.514 176.094 -0.042 0.000 1.021 294 V CA -1.113 61.221 62.300 0.056 0.000 0.847 294 V CB 1.460 33.359 31.823 0.127 0.000 0.990 294 V HN 0.716 nan 8.190 nan 0.000 0.444 295 P HA 0.476 nan 4.420 nan 0.000 0.284 295 P C -2.908 174.314 177.300 -0.130 0.000 1.287 295 P CA -2.430 60.616 63.100 -0.090 0.000 0.824 295 P CB 0.458 32.129 31.700 -0.047 0.000 1.180 296 P HA 0.049 nan 4.420 nan 0.000 0.265 296 P C -0.263 176.996 177.300 -0.068 0.000 1.193 296 P CA 0.452 63.492 63.100 -0.101 0.000 0.765 296 P CB -0.216 31.444 31.700 -0.066 0.000 0.823 297 D N 1.992 122.356 120.400 -0.059 0.000 2.525 297 D HA -0.010 4.646 4.640 0.028 0.000 0.235 297 D C 0.081 176.364 176.300 -0.028 0.000 1.137 297 D CA 1.103 55.081 54.000 -0.036 0.000 0.868 297 D CB -0.039 40.747 40.800 -0.024 0.000 1.180 297 D HN 0.311 nan 8.370 nan 0.000 0.465 298 S N 0.545 116.231 115.700 -0.024 0.000 3.476 298 S HA -0.247 4.240 4.470 0.028 0.000 0.309 298 S C -0.348 174.240 174.600 -0.019 0.000 1.222 298 S CA 0.596 58.785 58.200 -0.019 0.000 0.922 298 S CB -1.432 61.760 63.200 -0.013 0.000 1.023 298 S HN 0.708 nan 8.310 nan 0.000 0.591 299 Q N 0.726 120.511 119.800 -0.024 0.000 2.293 299 Q HA 0.445 4.802 4.340 0.028 0.000 0.261 299 Q C -0.115 175.872 176.000 -0.021 0.000 0.960 299 Q CA -0.376 55.415 55.803 -0.020 0.000 0.882 299 Q CB 1.070 29.796 28.738 -0.020 0.000 1.275 299 Q HN 0.409 nan 8.270 nan 0.000 0.445 300 N N 1.850 120.542 118.700 -0.014 0.000 2.487 300 N HA 0.353 5.110 4.740 0.028 0.000 0.292 300 N C -0.759 174.751 175.510 -0.000 0.000 1.108 300 N CA -0.561 52.482 53.050 -0.012 0.000 0.956 300 N CB 1.024 39.506 38.487 -0.008 0.000 1.176 300 N HN 0.311 nan 8.380 nan 0.000 0.484 301 L N -0.657 120.572 121.223 0.009 0.000 2.416 301 L HA 0.631 4.988 4.340 0.028 0.000 0.262 301 L C -0.010 176.887 176.870 0.044 0.000 1.093 301 L CA -0.253 54.608 54.840 0.036 0.000 0.801 301 L CB 0.970 43.072 42.059 0.072 0.000 1.191 301 L HN 0.230 nan 8.230 nan 0.000 0.459 302 S N 1.867 117.594 115.700 0.046 0.000 2.473 302 S HA 0.895 5.382 4.470 0.028 0.000 0.307 302 S C -0.502 174.124 174.600 0.044 0.000 1.094 302 S CA -0.592 57.631 58.200 0.038 0.000 1.070 302 S CB 1.404 64.615 63.200 0.019 0.000 1.019 302 S HN 0.771 nan 8.310 nan 0.000 0.480 303 M N 1.544 121.170 119.600 0.043 0.000 2.578 303 M HA 0.580 5.077 4.480 0.028 0.000 0.276 303 M C -1.313 174.985 176.300 -0.003 0.000 1.245 303 M CA -0.756 54.552 55.300 0.014 0.000 0.871 303 M CB 1.077 33.696 32.600 0.031 0.000 1.722 303 M HN 0.303 nan 8.290 nan 0.000 0.473 304 N N 2.212 120.889 118.700 -0.038 0.000 2.419 304 N HA 0.435 5.192 4.740 0.028 0.000 0.264 304 N C -2.039 173.444 175.510 -0.045 0.000 1.031 304 N CA -1.794 51.233 53.050 -0.037 0.000 0.951 304 N CB 1.426 39.883 38.487 -0.050 0.000 1.101 304 N HN 0.585 nan 8.380 nan 0.000 0.488 305 P HA -0.081 nan 4.420 nan 0.000 0.230 305 P C 1.398 178.675 177.300 -0.038 0.000 1.158 305 P CA 0.591 63.680 63.100 -0.017 0.000 0.769 305 P CB 0.288 31.991 31.700 0.004 0.000 0.807 306 M N -0.757 118.815 119.600 -0.047 0.000 2.358 306 M HA -0.065 4.432 4.480 0.028 0.000 0.264 306 M C 2.074 178.325 176.300 -0.082 0.000 1.064 306 M CA 1.034 56.301 55.300 -0.056 0.000 1.093 306 M CB -1.397 31.173 32.600 -0.051 0.000 1.401 306 M HN 0.033 nan 8.290 nan 0.000 0.440 307 L N -0.746 120.411 121.223 -0.110 0.000 2.131 307 L HA -0.221 4.135 4.340 0.028 0.000 0.210 307 L C 2.205 178.982 176.870 -0.155 0.000 1.092 307 L CA 0.980 55.724 54.840 -0.160 0.000 0.759 307 L CB -0.529 41.389 42.059 -0.235 0.000 0.903 307 L HN 0.286 nan 8.230 nan 0.000 0.435 308 L N -1.592 119.564 121.223 -0.111 0.000 2.202 308 L HA -0.108 4.249 4.340 0.028 0.000 0.205 308 L C 2.374 179.214 176.870 -0.050 0.000 1.083 308 L CA 0.153 54.950 54.840 -0.072 0.000 0.790 308 L CB -0.305 41.745 42.059 -0.014 0.000 0.942 308 L HN 0.146 nan 8.230 nan 0.000 0.452 309 L N 0.413 121.610 121.223 -0.043 0.000 2.079 309 L HA -0.228 4.129 4.340 0.028 0.000 0.210 309 L C 2.771 179.617 176.870 -0.040 0.000 1.081 309 L CA 2.046 56.867 54.840 -0.033 0.000 0.752 309 L CB -0.436 41.605 42.059 -0.029 0.000 0.896 309 L HN 0.368 nan 8.230 nan 0.000 0.433 310 S N -1.597 114.068 115.700 -0.059 0.000 2.442 310 S HA 0.097 4.584 4.470 0.028 0.000 0.236 310 S C 1.579 176.142 174.600 -0.062 0.000 1.007 310 S CA 0.781 58.942 58.200 -0.064 0.000 0.965 310 S CB -0.183 62.965 63.200 -0.086 0.000 0.773 310 S HN 0.662 nan 8.310 nan 0.000 0.504 311 G N 0.353 109.115 108.800 -0.063 0.000 2.559 311 G HA2 -0.082 3.895 3.960 0.028 0.000 0.202 311 G HA3 -0.082 3.895 3.960 0.028 0.000 0.202 311 G C 0.062 174.926 174.900 -0.061 0.000 0.992 311 G CA -0.658 44.413 45.100 -0.048 0.000 0.764 311 G HN 0.435 nan 8.290 nan 0.000 0.525 312 R N 0.769 121.210 120.500 -0.098 0.000 2.734 312 R HA 0.469 4.826 4.340 0.028 0.000 0.266 312 R C -0.367 175.901 176.300 -0.053 0.000 1.044 312 R CA 0.777 56.809 56.100 -0.115 0.000 1.128 312 R CB 0.334 30.524 30.300 -0.182 0.000 1.010 312 R HN 0.130 nan 8.270 nan 0.000 0.461 313 T N 1.650 116.184 114.554 -0.034 0.000 2.807 313 T HA 0.246 4.613 4.350 0.028 0.000 0.279 313 T C -1.309 173.453 174.700 0.104 0.000 0.993 313 T CA -0.478 61.644 62.100 0.037 0.000 0.970 313 T CB 0.884 69.773 68.868 0.036 0.000 0.950 313 T HN 0.397 nan 8.240 nan 0.000 0.441 314 W N 3.841 125.105 121.300 -0.060 0.000 2.600 314 W HA 0.623 5.269 4.660 -0.022 0.000 0.325 314 W C -0.685 175.799 176.519 -0.058 0.000 1.034 314 W CA -1.484 55.820 57.345 -0.069 0.000 1.226 314 W CB 0.929 30.348 29.460 -0.068 0.000 1.379 314 W HN 0.567 nan 8.180 nan 0.000 0.466 315 K N 2.498 122.965 120.400 0.112 0.000 2.495 315 K HA 0.846 5.183 4.320 0.028 0.000 0.268 315 K C -0.229 176.300 176.600 -0.118 0.000 1.008 315 K CA -1.054 55.205 56.287 -0.046 0.000 0.882 315 K CB 2.480 34.981 32.500 0.002 0.000 1.443 315 K HN 0.509 nan 8.250 nan 0.000 0.447 316 G N -0.340 108.374 108.800 -0.144 0.000 2.798 316 G HA2 0.857 4.833 3.960 0.028 0.000 0.286 316 G HA3 0.857 4.833 3.960 0.028 0.000 0.286 316 G C -1.730 173.110 174.900 -0.099 0.000 1.389 316 G CA -0.715 44.310 45.100 -0.125 0.000 0.894 316 G HN 0.626 nan 8.290 nan 0.000 0.488 317 A N -0.595 122.179 122.820 -0.076 0.000 2.608 317 A HA 0.644 4.981 4.320 0.028 0.000 0.292 317 A C -1.546 176.021 177.584 -0.028 0.000 1.066 317 A CA -0.528 51.468 52.037 -0.069 0.000 0.676 317 A CB 1.259 20.234 19.000 -0.043 0.000 1.277 317 A HN 0.625 nan 8.150 nan 0.000 0.413 318 I N 1.267 121.830 120.570 -0.012 0.000 2.392 318 I HA 0.423 4.609 4.170 0.028 0.000 0.295 318 I C 0.555 176.834 176.117 0.270 0.000 0.985 318 I CA -0.131 61.251 61.300 0.137 0.000 1.221 318 I CB 0.726 38.796 38.000 0.116 0.000 1.366 318 I HN 0.951 nan 8.210 nan 0.000 0.467 319 F N 5.731 125.791 119.950 0.182 0.000 3.091 319 F HA -0.250 4.293 4.527 0.026 0.000 0.288 319 F C 1.238 177.121 175.800 0.139 0.000 0.907 319 F CA 0.993 59.096 58.000 0.172 0.000 1.028 319 F CB -1.174 37.813 39.000 -0.022 0.000 1.022 319 F HN 0.894 nan 8.300 nan 0.000 0.665 320 G N -0.102 108.686 108.800 -0.021 0.000 2.168 320 G HA2 0.073 4.049 3.960 0.028 0.000 0.257 320 G HA3 0.073 4.049 3.960 0.028 0.000 0.257 320 G C 2.248 176.915 174.900 -0.389 0.000 0.997 320 G CA 1.153 46.111 45.100 -0.238 0.000 0.708 320 G HN 2.333 nan 8.290 nan 0.000 0.520 321 G N -1.981 106.721 108.800 -0.163 0.000 2.189 321 G HA2 -0.233 3.744 3.960 0.028 0.000 0.267 321 G HA3 -0.233 3.744 3.960 0.028 0.000 0.267 321 G C 0.366 175.208 174.900 -0.098 0.000 0.975 321 G CA 0.583 45.598 45.100 -0.141 0.000 0.644 321 G HN 1.201 nan 8.290 nan 0.000 0.537 322 F N 1.662 121.615 119.950 0.004 0.000 2.456 322 F HA 0.409 4.953 4.527 0.029 0.000 0.358 322 F C 1.312 177.208 175.800 0.160 0.000 1.095 322 F CA -0.378 57.646 58.000 0.040 0.000 1.216 322 F CB 0.791 39.736 39.000 -0.091 0.000 1.125 322 F HN -0.075 nan 8.300 nan 0.000 0.549 323 K N 2.407 122.999 120.400 0.320 0.000 2.395 323 K HA 0.024 4.360 4.320 0.028 0.000 0.283 323 K C 1.206 177.944 176.600 0.230 0.000 1.068 323 K CA 0.207 56.626 56.287 0.219 0.000 1.039 323 K CB 0.481 33.073 32.500 0.154 0.000 0.924 323 K HN 0.802 nan 8.250 nan 0.000 0.468 324 S N 3.447 119.258 115.700 0.186 0.000 2.345 324 S HA -0.223 4.264 4.470 0.028 0.000 0.220 324 S C 1.906 176.564 174.600 0.096 0.000 1.031 324 S CA 0.962 59.265 58.200 0.173 0.000 0.996 324 S CB -0.071 63.060 63.200 -0.114 0.000 0.882 324 S HN 0.641 nan 8.310 nan 0.000 0.445 325 K N 1.002 121.425 120.400 0.038 0.000 2.155 325 K HA -0.074 4.263 4.320 0.028 0.000 0.203 325 K C 1.412 178.035 176.600 0.040 0.000 1.052 325 K CA 1.425 57.726 56.287 0.023 0.000 0.948 325 K CB -0.175 32.328 32.500 0.004 0.000 0.728 325 K HN 0.291 nan 8.250 nan 0.000 0.448 326 D N -0.238 120.196 120.400 0.056 0.000 2.117 326 D HA -0.078 4.578 4.640 0.028 0.000 0.198 326 D C 1.787 178.116 176.300 0.050 0.000 0.982 326 D CA 1.133 55.166 54.000 0.056 0.000 0.828 326 D CB 0.012 40.856 40.800 0.073 0.000 0.967 326 D HN 0.101 nan 8.370 nan 0.000 0.464 327 S N -0.200 115.534 115.700 0.057 0.000 2.406 327 S HA -0.023 4.464 4.470 0.028 0.000 0.224 327 S C 2.335 176.889 174.600 -0.076 0.000 1.030 327 S CA 0.070 58.251 58.200 -0.033 0.000 0.958 327 S CB 0.005 63.137 63.200 -0.113 0.000 0.811 327 S HN 0.036 nan 8.310 nan 0.000 0.489 328 V N 3.215 123.136 119.914 0.011 0.000 2.282 328 V HA -0.146 3.991 4.120 0.028 0.000 0.249 328 V C -0.789 175.318 176.094 0.023 0.000 1.057 328 V CA 1.965 64.287 62.300 0.036 0.000 1.032 328 V CB -1.676 30.206 31.823 0.098 0.000 0.645 328 V HN 0.339 nan 8.190 nan 0.000 0.447 329 P HA -0.126 nan 4.420 nan 0.000 0.217 329 P C 1.572 178.888 177.300 0.026 0.000 1.150 329 P CA 1.375 64.490 63.100 0.025 0.000 0.832 329 P CB -0.041 31.672 31.700 0.022 0.000 0.787 330 K N -0.651 119.761 120.400 0.019 0.000 2.097 330 K HA -0.043 4.294 4.320 0.028 0.000 0.205 330 K C 2.060 178.690 176.600 0.051 0.000 1.050 330 K CA 1.033 57.337 56.287 0.029 0.000 0.938 330 K CB -0.657 31.858 32.500 0.025 0.000 0.718 330 K HN 0.138 nan 8.250 nan 0.000 0.442 331 L N 0.508 121.750 121.223 0.032 0.000 2.046 331 L HA -0.190 4.167 4.340 0.028 0.000 0.208 331 L C 2.303 179.294 176.870 0.201 0.000 1.077 331 L CA 0.880 55.800 54.840 0.134 0.000 0.747 331 L CB -0.453 41.611 42.059 0.008 0.000 0.896 331 L HN -0.016 nan 8.230 nan 0.000 0.432 332 V N 0.074 120.054 119.914 0.110 0.000 2.343 332 V HA -0.308 3.829 4.120 0.028 0.000 0.247 332 V C 2.753 178.892 176.094 0.074 0.000 1.051 332 V CA 1.839 64.198 62.300 0.098 0.000 1.036 332 V CB -0.916 30.944 31.823 0.061 0.000 0.654 332 V HN 0.492 nan 8.190 nan 0.000 0.451 333 A N -0.136 122.708 122.820 0.041 0.000 1.933 333 A HA -0.252 4.084 4.320 0.028 0.000 0.218 333 A C 1.981 179.543 177.584 -0.037 0.000 1.175 333 A CA 2.035 54.074 52.037 0.003 0.000 0.628 333 A CB -0.603 18.403 19.000 0.009 0.000 0.814 333 A HN 0.544 nan 8.150 nan 0.000 0.444 334 D N -1.100 119.295 120.400 -0.009 0.000 2.117 334 D HA -0.125 4.532 4.640 0.028 0.000 0.197 334 D C 1.583 177.669 176.300 -0.357 0.000 0.987 334 D CA 1.173 55.132 54.000 -0.069 0.000 0.829 334 D CB -0.470 40.410 40.800 0.134 0.000 0.961 334 D HN 0.464 nan 8.370 nan 0.000 0.460 335 F N 1.653 121.193 119.950 -0.684 0.000 2.095 335 F HA -0.194 4.350 4.527 0.028 0.000 0.298 335 F C 2.221 177.741 175.800 -0.465 0.000 1.104 335 F CA 1.342 58.790 58.000 -0.920 0.000 1.232 335 F CB -0.262 38.303 39.000 -0.725 0.000 0.987 335 F HN -0.160 nan 8.300 nan 0.000 0.475 336 M N 0.151 119.533 119.600 -0.363 0.000 2.213 336 M HA -0.097 4.400 4.480 0.028 0.000 0.263 336 M C 2.107 178.205 176.300 -0.336 0.000 1.062 336 M CA 1.576 56.666 55.300 -0.350 0.000 1.105 336 M CB -1.622 30.894 32.600 -0.140 0.000 1.385 336 M HN 0.331 nan 8.290 nan 0.000 0.417 337 A N 0.479 123.132 122.820 -0.279 0.000 2.302 337 A HA 0.104 4.441 4.320 0.028 0.000 0.219 337 A C 0.656 178.093 177.584 -0.244 0.000 1.243 337 A CA 0.019 51.931 52.037 -0.209 0.000 0.856 337 A CB -0.436 18.487 19.000 -0.129 0.000 0.893 337 A HN 0.532 nan 8.150 nan 0.000 0.491 338 K N -0.913 119.260 120.400 -0.379 0.000 3.117 338 K HA -0.201 4.136 4.320 0.028 0.000 0.269 338 K C 0.590 177.042 176.600 -0.246 0.000 1.098 338 K CA 1.348 57.416 56.287 -0.365 0.000 0.785 338 K CB -1.865 30.480 32.500 -0.257 0.000 1.242 338 K HN 0.623 nan 8.250 nan 0.000 0.491 339 K N -0.129 120.108 120.400 -0.270 0.000 2.365 339 K HA 0.062 4.399 4.320 0.028 0.000 0.197 339 K C 0.401 177.037 176.600 0.061 0.000 1.042 339 K CA 1.074 57.316 56.287 -0.075 0.000 0.987 339 K CB 0.032 32.536 32.500 0.007 0.000 0.779 339 K HN 0.410 nan 8.250 nan 0.000 0.484 340 F N -2.089 117.841 119.950 -0.034 0.000 2.686 340 F HA 0.659 5.203 4.527 0.030 0.000 0.311 340 F C -1.529 174.265 175.800 -0.009 0.000 1.128 340 F CA -1.846 56.138 58.000 -0.026 0.000 0.946 340 F CB 0.836 39.762 39.000 -0.123 0.000 1.336 340 F HN -0.309 nan 8.300 nan 0.000 0.457 341 A N 1.428 124.412 122.820 0.272 0.000 2.340 341 A HA 0.809 5.145 4.320 0.028 0.000 0.331 341 A C -0.519 177.191 177.584 0.209 0.000 1.140 341 A CA -0.725 51.440 52.037 0.213 0.000 0.801 341 A CB 1.277 20.361 19.000 0.139 0.000 1.234 341 A HN 0.984 nan 8.150 nan 0.000 0.469 342 L N 0.188 121.514 121.223 0.172 0.000 2.642 342 L HA 0.115 4.472 4.340 0.028 0.000 0.233 342 L C 1.022 177.918 176.870 0.042 0.000 1.077 342 L CA 0.096 54.941 54.840 0.009 0.000 0.879 342 L CB -0.022 41.891 42.059 -0.244 0.000 1.151 342 L HN 0.647 nan 8.230 nan 0.000 0.495 343 D N 1.116 121.564 120.400 0.079 0.000 2.149 343 D HA -0.141 4.516 4.640 0.028 0.000 0.198 343 D C -0.649 175.680 176.300 0.048 0.000 0.990 343 D CA 1.360 55.392 54.000 0.054 0.000 0.839 343 D CB -1.175 39.657 40.800 0.054 0.000 0.948 343 D HN 0.240 nan 8.370 nan 0.000 0.460 344 P HA -0.063 nan 4.420 nan 0.000 0.221 344 P C 1.448 178.785 177.300 0.062 0.000 1.145 344 P CA 0.737 63.874 63.100 0.062 0.000 0.795 344 P CB -0.030 31.718 31.700 0.081 0.000 0.775 345 L N -1.905 119.359 121.223 0.067 0.000 2.418 345 L HA 0.070 4.426 4.340 0.028 0.000 0.218 345 L C 1.057 177.956 176.870 0.048 0.000 1.125 345 L CA 0.230 55.111 54.840 0.067 0.000 0.835 345 L CB -0.355 41.754 42.059 0.083 0.000 0.953 345 L HN -0.086 nan 8.230 nan 0.000 0.454 346 I N 0.502 121.091 120.570 0.032 0.000 2.297 346 I HA 0.036 4.222 4.170 0.028 0.000 0.291 346 I C 1.287 177.404 176.117 0.001 0.000 1.033 346 I CA -0.072 61.241 61.300 0.021 0.000 1.253 346 I CB 1.467 39.473 38.000 0.009 0.000 1.396 346 I HN 0.073 nan 8.210 nan 0.000 0.476 347 T N 0.681 115.245 114.554 0.017 0.000 3.015 347 T HA 0.195 4.562 4.350 0.028 0.000 0.250 347 T C 0.387 174.879 174.700 -0.347 0.000 1.057 347 T CA 0.333 62.375 62.100 -0.096 0.000 1.066 347 T CB 0.026 68.910 68.868 0.027 0.000 0.959 347 T HN 0.518 nan 8.240 nan 0.000 0.488 348 H N -0.585 118.472 119.070 -0.021 0.000 2.974 348 H HA 0.716 5.289 4.556 0.028 0.000 0.366 348 H C -1.598 173.710 175.328 -0.033 0.000 1.155 348 H CA -0.762 55.269 56.048 -0.029 0.000 1.186 348 H CB 2.332 32.071 29.762 -0.039 0.000 1.799 348 H HN 0.034 nan 8.280 nan 0.000 0.541 349 V N 4.120 124.076 119.914 0.069 0.000 2.525 349 V HA 0.432 4.569 4.120 0.028 0.000 0.299 349 V C -0.737 175.366 176.094 0.015 0.000 1.034 349 V CA -0.522 61.792 62.300 0.025 0.000 0.863 349 V CB 1.411 33.237 31.823 0.006 0.000 0.999 349 V HN 0.498 nan 8.190 nan 0.000 0.423 350 L N 6.103 127.319 121.223 -0.012 0.000 2.371 350 L HA 0.642 4.999 4.340 0.028 0.000 0.262 350 L C -2.510 174.325 176.870 -0.058 0.000 1.006 350 L CA -2.087 52.733 54.840 -0.034 0.000 0.818 350 L CB 3.306 45.333 42.059 -0.055 0.000 1.354 350 L HN 0.380 nan 8.230 nan 0.000 0.415 351 P HA -0.037 nan 4.420 nan 0.000 0.269 351 P C 0.531 177.766 177.300 -0.109 0.000 1.215 351 P CA -0.130 62.933 63.100 -0.062 0.000 0.780 351 P CB 0.551 32.229 31.700 -0.036 0.000 0.898 352 F N 2.556 122.307 119.950 -0.331 0.000 2.154 352 F HA -0.216 4.327 4.527 0.027 0.000 0.301 352 F C 2.085 177.717 175.800 -0.280 0.000 1.087 352 F CA 1.962 59.687 58.000 -0.458 0.000 1.274 352 F CB -0.551 37.984 39.000 -0.776 0.000 1.009 352 F HN 0.376 nan 8.300 nan 0.000 0.485 353 E N 0.451 120.468 120.200 -0.306 0.000 2.333 353 E HA -0.185 4.182 4.350 0.028 0.000 0.198 353 E C 1.212 177.635 176.600 -0.295 0.000 1.007 353 E CA 1.109 57.319 56.400 -0.317 0.000 0.845 353 E CB -0.217 29.413 29.700 -0.117 0.000 0.766 353 E HN 0.408 nan 8.360 nan 0.000 0.507 354 K N 0.257 120.507 120.400 -0.249 0.000 2.577 354 K HA 0.136 4.472 4.320 0.028 0.000 0.210 354 K C 1.338 177.811 176.600 -0.212 0.000 1.048 354 K CA -0.185 55.992 56.287 -0.183 0.000 1.188 354 K CB 0.118 32.548 32.500 -0.116 0.000 0.910 354 K HN 0.257 nan 8.250 nan 0.000 0.483 355 I N 1.201 121.561 120.570 -0.349 0.000 2.151 355 I HA -0.392 3.794 4.170 0.028 0.000 0.243 355 I C 1.507 177.584 176.117 -0.066 0.000 1.080 355 I CA 1.587 62.690 61.300 -0.329 0.000 1.339 355 I CB 0.111 37.710 38.000 -0.669 0.000 1.039 355 I HN 0.335 nan 8.210 nan 0.000 0.409 356 N N 0.633 119.302 118.700 -0.051 0.000 2.166 356 N HA -0.268 4.489 4.740 0.028 0.000 0.186 356 N C 1.749 177.300 175.510 0.068 0.000 1.019 356 N CA 1.630 54.721 53.050 0.068 0.000 0.856 356 N CB -0.393 38.108 38.487 0.022 0.000 0.993 356 N HN 0.563 nan 8.380 nan 0.000 0.426 357 E N 0.455 120.651 120.200 -0.007 0.000 2.110 357 E HA -0.122 4.245 4.350 0.028 0.000 0.193 357 E C 1.929 178.502 176.600 -0.044 0.000 0.988 357 E CA 1.207 57.590 56.400 -0.027 0.000 0.804 357 E CB -0.200 29.470 29.700 -0.051 0.000 0.745 357 E HN 0.352 nan 8.360 nan 0.000 0.458 358 G N -0.099 108.666 108.800 -0.057 0.000 2.408 358 G HA2 -0.237 3.740 3.960 0.028 0.000 0.217 358 G HA3 -0.237 3.740 3.960 0.028 0.000 0.217 358 G C 1.209 176.023 174.900 -0.143 0.000 1.150 358 G CA 0.522 45.543 45.100 -0.133 0.000 0.776 358 G HN 0.236 nan 8.290 nan 0.000 0.542 359 F N 1.528 121.430 119.950 -0.081 0.000 2.186 359 F HA 0.017 4.560 4.527 0.027 0.000 0.299 359 F C 2.414 178.199 175.800 -0.025 0.000 1.090 359 F CA 1.315 59.306 58.000 -0.015 0.000 1.307 359 F CB -0.035 39.013 39.000 0.080 0.000 1.019 359 F HN 0.062 nan 8.300 nan 0.000 0.489 360 D N 0.201 120.670 120.400 0.115 0.000 2.144 360 D HA -0.147 4.510 4.640 0.028 0.000 0.199 360 D C 2.459 178.743 176.300 -0.026 0.000 0.984 360 D CA 1.056 55.080 54.000 0.040 0.000 0.834 360 D CB -0.529 40.282 40.800 0.019 0.000 0.955 360 D HN 0.244 nan 8.370 nan 0.000 0.465 361 L N 0.081 121.248 121.223 -0.094 0.000 2.046 361 L HA -0.168 4.189 4.340 0.028 0.000 0.208 361 L C 2.409 179.198 176.870 -0.135 0.000 1.077 361 L CA 0.506 55.241 54.840 -0.174 0.000 0.747 361 L CB -0.321 41.521 42.059 -0.361 0.000 0.896 361 L HN 0.075 nan 8.230 nan 0.000 0.432 362 L N -0.016 121.130 121.223 -0.129 0.000 1.994 362 L HA -0.191 4.166 4.340 0.028 0.000 0.208 362 L C 2.716 179.568 176.870 -0.030 0.000 1.071 362 L CA 1.726 56.508 54.840 -0.096 0.000 0.745 362 L CB -0.414 41.553 42.059 -0.153 0.000 0.892 362 L HN 0.066 nan 8.230 nan 0.000 0.431 363 R N -0.616 119.888 120.500 0.006 0.000 2.120 363 R HA -0.105 4.252 4.340 0.028 0.000 0.234 363 R C 2.282 178.592 176.300 0.016 0.000 1.123 363 R CA 1.375 57.495 56.100 0.034 0.000 0.975 363 R CB -0.578 29.761 30.300 0.064 0.000 0.866 363 R HN 0.645 nan 8.270 nan 0.000 0.446 364 S N -0.879 114.820 115.700 -0.002 0.000 2.522 364 S HA 0.067 4.554 4.470 0.028 0.000 0.227 364 S C 1.516 176.112 174.600 -0.007 0.000 0.986 364 S CA 0.558 58.755 58.200 -0.005 0.000 0.929 364 S CB 0.444 63.634 63.200 -0.016 0.000 0.769 364 S HN 0.525 nan 8.310 nan 0.000 0.529 365 G N 1.194 109.989 108.800 -0.008 0.000 2.176 365 G HA2 -0.332 3.645 3.960 0.028 0.000 0.253 365 G HA3 -0.332 3.645 3.960 0.028 0.000 0.253 365 G C 0.573 175.471 174.900 -0.005 0.000 0.979 365 G CA 0.496 45.593 45.100 -0.005 0.000 0.641 365 G HN 0.607 nan 8.290 nan 0.000 0.530 366 E N 0.629 120.822 120.200 -0.013 0.000 2.216 366 E HA 0.168 4.535 4.350 0.028 0.000 0.192 366 E C 1.539 178.174 176.600 0.058 0.000 0.988 366 E CA 1.129 57.536 56.400 0.013 0.000 0.834 366 E CB 0.023 29.721 29.700 -0.003 0.000 0.772 366 E HN 0.734 nan 8.360 nan 0.000 0.479 367 S N -0.781 114.918 115.700 -0.001 0.000 2.681 367 S HA 0.360 4.847 4.470 0.028 0.000 0.299 367 S C 0.774 175.405 174.600 0.053 0.000 1.113 367 S CA -1.056 57.182 58.200 0.064 0.000 1.013 367 S CB 1.493 64.632 63.200 -0.101 0.000 1.076 367 S HN 0.069 nan 8.310 nan 0.000 0.534 368 I N -0.015 120.607 120.570 0.086 0.000 4.518 368 I HA 0.348 4.534 4.170 0.028 0.000 0.231 368 I C 0.583 176.720 176.117 0.033 0.000 1.003 368 I CA 0.372 61.705 61.300 0.055 0.000 1.610 368 I CB -0.618 37.419 38.000 0.063 0.000 1.481 368 I HN 0.521 nan 8.210 nan 0.000 0.462 369 R N 1.418 121.945 120.500 0.045 0.000 2.387 369 R HA 0.415 4.772 4.340 0.028 0.000 0.314 369 R C -0.894 175.429 176.300 0.039 0.000 0.958 369 R CA -0.294 55.817 56.100 0.019 0.000 0.846 369 R CB 1.249 31.562 30.300 0.022 0.000 1.147 369 R HN 0.210 nan 8.270 nan 0.000 0.447 370 T N 4.262 118.808 114.554 -0.012 0.000 2.771 370 T HA 0.383 4.750 4.350 0.028 0.000 0.291 370 T C 0.531 175.214 174.700 -0.028 0.000 0.954 370 T CA -0.353 61.742 62.100 -0.009 0.000 1.045 370 T CB 0.673 69.487 68.868 -0.090 0.000 0.917 370 T HN 0.190 nan 8.240 nan 0.000 0.484 371 I N 4.574 125.141 120.570 -0.005 0.000 2.321 371 I HA 0.315 4.502 4.170 0.028 0.000 0.291 371 I C 0.130 176.230 176.117 -0.028 0.000 0.998 371 I CA -0.789 60.508 61.300 -0.007 0.000 1.227 371 I CB 0.882 38.884 38.000 0.004 0.000 1.368 371 I HN 0.482 nan 8.210 nan 0.000 0.466 372 L N 6.337 127.533 121.223 -0.045 0.000 2.276 372 L HA 0.378 4.735 4.340 0.028 0.000 0.286 372 L C 0.550 177.339 176.870 -0.136 0.000 1.061 372 L CA -0.419 54.358 54.840 -0.105 0.000 0.807 372 L CB 1.174 43.154 42.059 -0.132 0.000 1.177 372 L HN 0.644 nan 8.230 nan 0.000 0.429 373 T N -0.600 113.872 114.554 -0.138 0.000 2.779 373 T HA 0.565 4.932 4.350 0.028 0.000 0.280 373 T C -0.129 174.482 174.700 -0.149 0.000 0.987 373 T CA -0.619 61.432 62.100 -0.081 0.000 0.966 373 T CB 0.876 69.741 68.868 -0.006 0.000 0.933 373 T HN 0.096 nan 8.240 nan 0.000 0.442 374 F N 0.000 119.941 119.950 -0.015 0.000 2.286 374 F HA 0.000 4.543 4.527 0.027 0.000 0.279 374 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 374 F CB 0.000 38.892 39.000 -0.180 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574