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 2r7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISKDEILEI FDKYNKDEIT IATLGSHTSL HILKGAKLEG FSTVCITMKG DATA SEQUENCE RDVPYKRFKV ADKFIYVDNF SDIKNEEIQE KLRELNSIVV PHGSFIAYCG DATA SEQUENCE LDNVENSFLV PMFGNRRILR WESERSLEGK LLREAGLRVP KKYESPEDID DATA SEQUENCE GTVIVKFXXX XXXRGYFIAS STEEFYKKAE DLKKRGILTD EDIANAHIEE DATA SEQUENCE YVVGTNFCIH YFYSPLKDEV ELLGMDKRYE SNIDGLVRIP AKDQLEMNIN DATA SEQUENCE PSYVITGNIP VVIRESLLPQ VFEMGDKLVA KAKELVPPGM IGPFCLQSLC DATA SEQUENCE NENLELVVFE MSARVDGGTN SFMNGGPYSF LYNGEPLSMG QRIAREIKMA DATA SEQUENCE LQLDMIDKII S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 I N 2.752 123.337 120.570 0.025 0.000 3.214 2 I HA -0.112 4.071 4.170 0.023 0.000 0.332 2 I C 0.734 176.857 176.117 0.010 0.000 1.225 2 I CA 1.074 62.387 61.300 0.022 0.000 1.453 2 I CB -0.160 37.862 38.000 0.037 0.000 1.321 2 I HN 0.251 nan 8.210 nan 0.000 0.518 3 S N 5.737 121.439 115.700 0.003 0.000 2.632 3 S HA 0.173 4.656 4.470 0.023 0.000 0.271 3 S C 1.084 175.677 174.600 -0.012 0.000 1.260 3 S CA -0.578 57.619 58.200 -0.005 0.000 1.010 3 S CB 1.549 64.746 63.200 -0.005 0.000 0.965 3 S HN 0.712 nan 8.310 nan 0.000 0.534 4 K N 1.459 121.848 120.400 -0.018 0.000 2.007 4 K HA -0.078 4.255 4.320 0.023 0.000 0.206 4 K C 1.056 177.643 176.600 -0.022 0.000 1.047 4 K CA 1.634 57.905 56.287 -0.027 0.000 0.937 4 K CB -0.332 32.148 32.500 -0.033 0.000 0.718 4 K HN 0.637 nan 8.250 nan 0.000 0.438 5 D N 0.843 121.234 120.400 -0.015 0.000 2.158 5 D HA -0.222 4.432 4.640 0.023 0.000 0.197 5 D C 1.699 177.993 176.300 -0.009 0.000 0.995 5 D CA 1.202 55.196 54.000 -0.009 0.000 0.846 5 D CB -0.088 40.708 40.800 -0.007 0.000 0.941 5 D HN 0.451 nan 8.370 nan 0.000 0.456 6 E N -0.242 119.951 120.200 -0.011 0.000 2.153 6 E HA -0.139 4.225 4.350 0.023 0.000 0.194 6 E C 1.935 178.522 176.600 -0.021 0.000 0.988 6 E CA 0.495 56.887 56.400 -0.013 0.000 0.811 6 E CB 0.172 29.866 29.700 -0.009 0.000 0.746 6 E HN 0.113 nan 8.360 nan 0.000 0.466 7 I N 0.769 121.323 120.570 -0.027 0.000 2.480 7 I HA -0.148 4.036 4.170 0.023 0.000 0.251 7 I C 2.223 178.318 176.117 -0.037 0.000 1.124 7 I CA 0.719 61.993 61.300 -0.044 0.000 1.444 7 I CB -0.653 37.317 38.000 -0.050 0.000 1.098 7 I HN 0.257 nan 8.210 nan 0.000 0.428 8 L N 0.286 121.500 121.223 -0.016 0.000 2.191 8 L HA -0.185 4.169 4.340 0.023 0.000 0.212 8 L C 2.078 178.976 176.870 0.046 0.000 1.103 8 L CA 1.246 56.105 54.840 0.031 0.000 0.769 8 L CB -0.405 41.668 42.059 0.022 0.000 0.908 8 L HN 0.300 nan 8.230 nan 0.000 0.438 9 E N -0.370 119.834 120.200 0.007 0.000 2.442 9 E HA -0.039 4.325 4.350 0.023 0.000 0.195 9 E C 2.068 178.652 176.600 -0.027 0.000 1.030 9 E CA 0.233 56.630 56.400 -0.004 0.000 0.869 9 E CB 0.388 30.085 29.700 -0.005 0.000 0.857 9 E HN 0.439 nan 8.360 nan 0.000 0.505 10 I N 0.200 120.737 120.570 -0.054 0.000 2.480 10 I HA -0.152 4.032 4.170 0.023 0.000 0.251 10 I C 2.108 178.064 176.117 -0.269 0.000 1.124 10 I CA 0.920 62.155 61.300 -0.110 0.000 1.444 10 I CB -0.635 37.290 38.000 -0.125 0.000 1.098 10 I HN 0.099 nan 8.210 nan 0.000 0.428 11 F N 2.265 121.944 119.950 -0.452 0.000 2.259 11 F HA -0.196 4.344 4.527 0.022 0.000 0.298 11 F C 2.108 177.780 175.800 -0.214 0.000 1.088 11 F CA 1.270 58.905 58.000 -0.609 0.000 1.358 11 F CB 0.089 38.878 39.000 -0.352 0.000 1.040 11 F HN 0.049 nan 8.300 nan 0.000 0.505 12 D N 0.609 120.927 120.400 -0.137 0.000 2.117 12 D HA -0.149 4.505 4.640 0.023 0.000 0.198 12 D C 1.801 178.046 176.300 -0.092 0.000 0.982 12 D CA 1.194 55.122 54.000 -0.121 0.000 0.828 12 D CB -0.275 40.506 40.800 -0.031 0.000 0.967 12 D HN 0.319 nan 8.370 nan 0.000 0.464 13 K N -0.237 120.143 120.400 -0.035 0.000 2.574 13 K HA -0.077 4.257 4.320 0.023 0.000 0.193 13 K C -0.028 176.642 176.600 0.117 0.000 1.035 13 K CA 0.069 56.375 56.287 0.032 0.000 0.982 13 K CB 0.045 32.577 32.500 0.052 0.000 0.795 13 K HN 0.143 nan 8.250 nan 0.000 0.491 14 Y N 1.553 121.732 120.300 -0.202 0.000 2.319 14 Y HA 0.036 4.600 4.550 0.022 0.000 0.328 14 Y C 0.738 176.499 175.900 -0.232 0.000 1.133 14 Y CA -1.868 56.089 58.100 -0.239 0.000 1.265 14 Y CB 0.319 38.519 38.460 -0.433 0.000 1.218 14 Y HN -0.040 nan 8.280 nan 0.000 0.508 15 N N 4.207 122.860 118.700 -0.078 0.000 2.399 15 N HA -0.076 4.678 4.740 0.023 0.000 0.284 15 N C 0.583 176.044 175.510 -0.082 0.000 1.283 15 N CA 0.244 53.244 53.050 -0.084 0.000 0.972 15 N CB 0.393 38.827 38.487 -0.088 0.000 1.328 15 N HN 0.443 nan 8.380 nan 0.000 0.486 16 K N 1.741 122.090 120.400 -0.085 0.000 2.519 16 K HA -0.068 4.265 4.320 0.023 0.000 0.196 16 K C 0.086 176.684 176.600 -0.003 0.000 1.041 16 K CA 0.594 56.848 56.287 -0.055 0.000 0.954 16 K CB 0.366 32.832 32.500 -0.057 0.000 0.774 16 K HN 0.545 nan 8.250 nan 0.000 0.480 17 D N 0.817 121.205 120.400 -0.021 0.000 2.354 17 D HA -0.020 4.634 4.640 0.023 0.000 0.209 17 D C 0.294 176.583 176.300 -0.018 0.000 1.015 17 D CA 0.465 54.454 54.000 -0.018 0.000 0.867 17 D CB 0.428 41.213 40.800 -0.026 0.000 0.933 17 D HN 0.362 nan 8.370 nan 0.000 0.520 18 E N 0.386 120.577 120.200 -0.016 0.000 3.105 18 E HA 0.119 4.482 4.350 0.023 0.000 0.198 18 E C -0.335 176.274 176.600 0.015 0.000 0.976 18 E CA -0.476 55.915 56.400 -0.016 0.000 1.219 18 E CB 1.014 30.685 29.700 -0.048 0.000 1.081 18 E HN -0.038 nan 8.360 nan 0.000 0.464 19 I N 3.147 123.778 120.570 0.101 0.000 2.664 19 I HA -0.061 4.122 4.170 0.023 0.000 0.284 19 I C 1.216 177.489 176.117 0.261 0.000 1.154 19 I CA 0.452 61.880 61.300 0.214 0.000 1.402 19 I CB -0.228 38.011 38.000 0.398 0.000 1.395 19 I HN 0.098 nan 8.210 nan 0.000 0.545 20 T N 4.948 119.584 114.554 0.136 0.000 2.897 20 T HA 0.774 5.137 4.350 0.023 0.000 0.278 20 T C 0.052 174.756 174.700 0.007 0.000 0.981 20 T CA -0.803 61.361 62.100 0.107 0.000 0.973 20 T CB 1.544 70.419 68.868 0.012 0.000 1.092 20 T HN 0.271 nan 8.240 nan 0.000 0.543 21 I N 0.916 121.436 120.570 -0.084 0.000 2.436 21 I HA 0.608 4.792 4.170 0.023 0.000 0.289 21 I C -0.098 175.939 176.117 -0.133 0.000 1.010 21 I CA -1.034 60.150 61.300 -0.194 0.000 1.098 21 I CB 1.654 39.423 38.000 -0.385 0.000 1.266 21 I HN 0.967 nan 8.210 nan 0.000 0.434 22 A N 4.305 127.055 122.820 -0.116 0.000 2.380 22 A HA 0.946 5.279 4.320 0.023 0.000 0.315 22 A C -0.461 177.025 177.584 -0.162 0.000 1.101 22 A CA -0.451 51.516 52.037 -0.117 0.000 0.771 22 A CB 2.143 21.099 19.000 -0.073 0.000 1.287 22 A HN 0.608 nan 8.150 nan 0.000 0.436 23 T N -0.467 113.976 114.554 -0.186 0.000 2.661 23 T HA 0.473 4.837 4.350 0.023 0.000 0.305 23 T C -1.938 172.620 174.700 -0.236 0.000 1.441 23 T CA -0.329 61.616 62.100 -0.257 0.000 0.999 23 T CB 0.755 69.521 68.868 -0.170 0.000 1.650 23 T HN 1.142 nan 8.240 nan 0.000 0.489 24 L N 1.692 122.785 121.223 -0.216 0.000 2.307 24 L HA 0.775 5.128 4.340 0.023 0.000 0.282 24 L C 0.956 177.740 176.870 -0.143 0.000 1.051 24 L CA 0.066 54.775 54.840 -0.218 0.000 0.804 24 L CB 0.969 42.942 42.059 -0.143 0.000 1.197 24 L HN 0.776 nan 8.230 nan 0.000 0.431 25 G N 3.040 111.587 108.800 -0.421 0.000 2.789 25 G HA2 0.383 4.357 3.960 0.023 0.000 0.281 25 G HA3 0.383 4.357 3.960 0.023 0.000 0.281 25 G C -0.037 174.870 174.900 0.010 0.000 0.708 25 G CA 0.780 45.460 45.100 -0.700 0.000 2.067 25 G HN 0.816 nan 8.290 nan 0.000 0.554 26 S N 0.513 116.351 115.700 0.230 0.000 2.688 26 S HA 0.391 4.875 4.470 0.023 0.000 0.266 26 S C 0.148 174.835 174.600 0.145 0.000 1.061 26 S CA 0.504 58.924 58.200 0.367 0.000 0.844 26 S CB 0.203 63.700 63.200 0.494 0.000 1.103 26 S HN 1.073 nan 8.310 nan 0.000 0.471 27 H N 0.296 119.369 119.070 0.005 0.000 4.741 27 H HA -0.233 4.337 4.556 0.023 0.000 0.062 27 H C 0.573 175.812 175.328 -0.149 0.000 0.612 27 H CA 3.322 59.281 56.048 -0.148 0.000 0.934 27 H CB -1.825 27.673 29.762 -0.440 0.000 0.498 27 H HN 1.281 nan 8.280 nan 0.000 0.813 28 T N -0.525 113.861 114.554 -0.280 0.000 3.262 28 T HA 0.259 4.622 4.350 0.023 0.000 0.300 28 T C 1.534 176.024 174.700 -0.349 0.000 0.959 28 T CA 0.733 62.670 62.100 -0.271 0.000 0.936 28 T CB 0.154 68.926 68.868 -0.161 0.000 1.169 28 T HN 0.552 nan 8.240 nan 0.000 0.532 29 S N 2.239 117.870 115.700 -0.114 0.000 2.368 29 S HA -0.047 4.437 4.470 0.023 0.000 0.225 29 S C 1.934 176.510 174.600 -0.039 0.000 1.030 29 S CA 0.513 58.692 58.200 -0.034 0.000 0.999 29 S CB -0.964 62.282 63.200 0.077 0.000 0.844 29 S HN 0.467 nan 8.310 nan 0.000 0.459 30 L N 1.799 123.062 121.223 0.065 0.000 2.034 30 L HA -0.269 4.084 4.340 0.023 0.000 0.217 30 L C 2.875 179.714 176.870 -0.050 0.000 1.077 30 L CA 2.376 57.233 54.840 0.028 0.000 0.769 30 L CB -0.975 41.031 42.059 -0.088 0.000 0.890 30 L HN 0.722 nan 8.230 nan 0.000 0.435 31 H N -2.512 116.502 119.070 -0.093 0.000 2.544 31 H HA 0.104 4.673 4.556 0.022 0.000 0.269 31 H C 1.996 177.266 175.328 -0.097 0.000 0.970 31 H CA 0.311 56.284 56.048 -0.125 0.000 1.219 31 H CB -0.232 29.409 29.762 -0.202 0.000 1.421 31 H HN 0.222 nan 8.280 nan 0.000 0.555 32 I N 0.570 120.887 120.570 -0.421 0.000 2.202 32 I HA -0.206 3.978 4.170 0.023 0.000 0.242 32 I C 1.984 178.021 176.117 -0.133 0.000 1.091 32 I CA 1.103 62.260 61.300 -0.239 0.000 1.368 32 I CB -0.075 37.796 38.000 -0.215 0.000 1.058 32 I HN 0.273 nan 8.210 nan 0.000 0.410 33 L N 0.100 121.267 121.223 -0.093 0.000 2.023 33 L HA -0.178 4.175 4.340 0.023 0.000 0.205 33 L C 2.572 179.433 176.870 -0.016 0.000 1.073 33 L CA 1.044 55.856 54.840 -0.047 0.000 0.745 33 L CB -0.600 41.460 42.059 0.001 0.000 0.900 33 L HN 0.110 nan 8.230 nan 0.000 0.435 34 K N 0.910 121.308 120.400 -0.002 0.000 2.103 34 K HA -0.137 4.196 4.320 0.023 0.000 0.207 34 K C 1.865 178.472 176.600 0.010 0.000 1.048 34 K CA 1.619 57.912 56.287 0.010 0.000 0.930 34 K CB -0.734 31.765 32.500 -0.002 0.000 0.716 34 K HN 0.258 nan 8.250 nan 0.000 0.444 35 G N -0.503 108.296 108.800 -0.001 0.000 2.421 35 G HA2 -0.136 3.838 3.960 0.023 0.000 0.217 35 G HA3 -0.136 3.838 3.960 0.023 0.000 0.217 35 G C 1.568 176.480 174.900 0.019 0.000 1.143 35 G CA 0.771 45.871 45.100 -0.000 0.000 0.784 35 G HN 0.430 nan 8.290 nan 0.000 0.541 36 A N 1.258 124.080 122.820 0.004 0.000 1.855 36 A HA 0.024 4.358 4.320 0.023 0.000 0.215 36 A C 2.380 180.075 177.584 0.185 0.000 1.191 36 A CA 1.796 53.880 52.037 0.078 0.000 0.613 36 A CB -0.330 18.640 19.000 -0.049 0.000 0.829 36 A HN 0.187 nan 8.150 nan 0.000 0.442 37 K N -0.070 120.386 120.400 0.093 0.000 2.059 37 K HA -0.149 4.185 4.320 0.023 0.000 0.212 37 K C 1.833 178.468 176.600 0.058 0.000 1.050 37 K CA 1.448 57.778 56.287 0.072 0.000 0.927 37 K CB -0.794 31.731 32.500 0.042 0.000 0.714 37 K HN 0.548 nan 8.250 nan 0.000 0.447 38 L N 1.128 122.381 121.223 0.050 0.000 2.275 38 L HA -0.112 4.241 4.340 0.023 0.000 0.215 38 L C 1.792 178.681 176.870 0.031 0.000 1.119 38 L CA 0.832 55.691 54.840 0.031 0.000 0.790 38 L CB -0.129 41.943 42.059 0.022 0.000 0.919 38 L HN 0.094 nan 8.230 nan 0.000 0.443 39 E N -0.392 119.853 120.200 0.075 0.000 2.474 39 E HA 0.113 4.477 4.350 0.023 0.000 0.195 39 E C 1.475 178.030 176.600 -0.075 0.000 1.039 39 E CA 0.700 57.135 56.400 0.057 0.000 0.881 39 E CB 0.841 30.660 29.700 0.198 0.000 0.970 39 E HN 0.439 nan 8.360 nan 0.000 0.486 40 G N 0.935 109.703 108.800 -0.054 0.000 2.213 40 G HA2 -0.252 3.722 3.960 0.023 0.000 0.226 40 G HA3 -0.252 3.722 3.960 0.023 0.000 0.226 40 G C 0.161 174.961 174.900 -0.168 0.000 0.992 40 G CA -0.294 44.718 45.100 -0.145 0.000 0.632 40 G HN 0.184 nan 8.290 nan 0.000 0.511 41 F N 1.920 121.855 119.950 -0.026 0.000 2.496 41 F HA 0.577 5.117 4.527 0.021 0.000 0.344 41 F C 1.216 176.995 175.800 -0.035 0.000 1.155 41 F CA 0.623 58.606 58.000 -0.028 0.000 1.302 41 F CB 1.279 40.259 39.000 -0.033 0.000 1.159 41 F HN 0.061 nan 8.300 nan 0.000 0.595 42 S N 0.587 116.389 115.700 0.170 0.000 2.554 42 S HA 0.530 5.014 4.470 0.023 0.000 0.278 42 S C -0.380 174.250 174.600 0.050 0.000 1.242 42 S CA -0.701 57.541 58.200 0.070 0.000 1.051 42 S CB 0.346 63.561 63.200 0.025 0.000 0.986 42 S HN 0.718 nan 8.310 nan 0.000 0.502 43 T N 1.116 115.660 114.554 -0.016 0.000 2.829 43 T HA 0.691 5.055 4.350 0.023 0.000 0.280 43 T C -0.736 173.892 174.700 -0.121 0.000 0.999 43 T CA -0.755 61.308 62.100 -0.062 0.000 0.983 43 T CB 1.245 70.074 68.868 -0.065 0.000 0.968 43 T HN 0.331 nan 8.240 nan 0.000 0.446 44 V N 2.333 122.173 119.914 -0.122 0.000 2.384 44 V HA 0.479 4.612 4.120 0.023 0.000 0.287 44 V C 0.032 176.031 176.094 -0.159 0.000 1.020 44 V CA -0.973 61.241 62.300 -0.144 0.000 0.850 44 V CB 1.222 32.988 31.823 -0.095 0.000 0.987 44 V HN 1.228 nan 8.190 nan 0.000 0.436 45 C N 7.483 126.667 119.300 -0.192 0.000 2.281 45 C HA 0.615 5.088 4.460 0.023 0.000 0.323 45 C C 0.167 175.068 174.990 -0.148 0.000 1.270 45 C CA -0.740 58.171 59.018 -0.179 0.000 1.559 45 C CB -0.844 26.808 27.740 -0.147 0.000 2.239 45 C HN 0.801 nan 8.230 nan 0.000 0.488 46 I N 6.357 126.791 120.570 -0.225 0.000 2.452 46 I HA 0.326 4.510 4.170 0.023 0.000 0.287 46 I C 0.869 176.707 176.117 -0.465 0.000 1.079 46 I CA 0.847 61.978 61.300 -0.282 0.000 1.387 46 I CB 0.864 38.696 38.000 -0.281 0.000 1.404 46 I HN 0.739 nan 8.210 nan 0.000 0.522 47 T N 6.688 120.997 114.554 -0.408 0.000 2.654 47 T HA 0.837 5.201 4.350 0.023 0.000 0.289 47 T C -0.911 173.727 174.700 -0.103 0.000 1.062 47 T CA -0.813 61.087 62.100 -0.334 0.000 1.041 47 T CB 1.563 70.204 68.868 -0.378 0.000 1.417 47 T HN 0.615 nan 8.240 nan 0.000 0.510 48 M N 0.017 119.706 119.600 0.148 0.000 2.644 48 M HA 0.625 5.119 4.480 0.023 0.000 0.273 48 M C -1.240 175.185 176.300 0.208 0.000 1.253 48 M CA -1.166 54.273 55.300 0.232 0.000 0.852 48 M CB 1.709 34.495 32.600 0.310 0.000 1.708 48 M HN 0.284 nan 8.290 nan 0.000 0.471 49 K N 0.810 121.373 120.400 0.272 0.000 2.489 49 K HA 0.310 4.644 4.320 0.023 0.000 0.278 49 K C 1.008 177.665 176.600 0.094 0.000 1.000 49 K CA 1.727 58.131 56.287 0.196 0.000 1.012 49 K CB 0.297 32.868 32.500 0.119 0.000 0.903 49 K HN 0.986 nan 8.250 nan 0.000 0.485 50 G N 2.860 111.705 108.800 0.074 0.000 2.284 50 G HA2 -0.323 3.651 3.960 0.023 0.000 0.247 50 G HA3 -0.323 3.651 3.960 0.023 0.000 0.247 50 G C 0.787 175.708 174.900 0.035 0.000 1.012 50 G CA 0.113 45.234 45.100 0.035 0.000 0.618 50 G HN 0.658 nan 8.290 nan 0.000 0.521 51 R N 0.558 121.091 120.500 0.056 0.000 2.472 51 R HA 0.208 4.561 4.340 0.023 0.000 0.279 51 R C 1.494 177.933 176.300 0.231 0.000 0.953 51 R CA 0.690 56.855 56.100 0.107 0.000 1.088 51 R CB 0.274 30.588 30.300 0.023 0.000 1.197 51 R HN 0.556 nan 8.270 nan 0.000 0.536 52 D N -0.202 120.282 120.400 0.139 0.000 2.324 52 D HA -0.060 4.594 4.640 0.023 0.000 0.212 52 D C 1.693 178.066 176.300 0.123 0.000 0.984 52 D CA 0.226 54.286 54.000 0.100 0.000 0.885 52 D CB -0.392 40.308 40.800 -0.167 0.000 0.996 52 D HN -0.151 nan 8.370 nan 0.000 0.505 53 V N 1.973 121.915 119.914 0.047 0.000 2.257 53 V HA -0.262 3.872 4.120 0.023 0.000 0.257 53 V C -0.389 175.671 176.094 -0.056 0.000 1.077 53 V CA 2.725 65.020 62.300 -0.009 0.000 1.063 53 V CB -1.685 30.121 31.823 -0.028 0.000 0.664 53 V HN 0.254 nan 8.190 nan 0.000 0.450 54 P HA -0.102 nan 4.420 nan 0.000 0.221 54 P C 1.181 178.357 177.300 -0.208 0.000 1.150 54 P CA 1.329 64.277 63.100 -0.252 0.000 0.800 54 P CB -0.122 31.374 31.700 -0.340 0.000 0.787 55 Y N -0.261 120.169 120.300 0.216 0.000 2.516 55 Y HA 0.040 4.603 4.550 0.022 0.000 0.291 55 Y C 2.107 178.216 175.900 0.349 0.000 1.131 55 Y CA 0.771 59.054 58.100 0.305 0.000 1.281 55 Y CB -0.659 38.013 38.460 0.353 0.000 1.013 55 Y HN -0.069 nan 8.280 nan 0.000 0.554 56 K N -0.044 120.539 120.400 0.305 0.000 2.128 56 K HA 0.050 4.383 4.320 0.023 0.000 0.202 56 K C 1.936 178.609 176.600 0.121 0.000 1.050 56 K CA 0.508 56.953 56.287 0.263 0.000 0.966 56 K CB 0.042 32.609 32.500 0.111 0.000 0.759 56 K HN 0.180 nan 8.250 nan 0.000 0.454 57 R N 0.028 120.510 120.500 -0.030 0.000 2.193 57 R HA 0.018 4.372 4.340 0.023 0.000 0.213 57 R C 1.517 177.701 176.300 -0.194 0.000 1.055 57 R CA 0.813 56.812 56.100 -0.167 0.000 0.995 57 R CB -0.079 30.019 30.300 -0.337 0.000 0.893 57 R HN 0.144 nan 8.270 nan 0.000 0.459 58 F N 1.326 121.297 119.950 0.035 0.000 2.765 58 F HA 0.164 4.704 4.527 0.022 0.000 0.302 58 F C 0.576 176.413 175.800 0.061 0.000 1.111 58 F CA -0.172 57.846 58.000 0.030 0.000 1.359 58 F CB 0.181 39.179 39.000 -0.002 0.000 1.097 58 F HN -0.197 nan 8.300 nan 0.000 0.577 59 K N 0.011 120.552 120.400 0.235 0.000 3.150 59 K HA -0.166 4.167 4.320 0.023 0.000 0.267 59 K C 0.715 177.403 176.600 0.147 0.000 1.028 59 K CA 0.447 56.837 56.287 0.172 0.000 0.753 59 K CB -2.007 30.567 32.500 0.124 0.000 1.288 59 K HN 0.265 nan 8.250 nan 0.000 0.473 60 V N -1.167 118.853 119.914 0.177 0.000 3.645 60 V HA 0.253 4.386 4.120 0.023 0.000 0.275 60 V C 0.342 176.470 176.094 0.057 0.000 1.356 60 V CA 0.860 63.240 62.300 0.133 0.000 1.051 60 V CB 0.726 32.665 31.823 0.194 0.000 0.828 60 V HN 0.472 nan 8.190 nan 0.000 0.441 61 A N -0.490 122.330 122.820 -0.000 0.000 2.330 61 A HA 0.533 4.866 4.320 0.023 0.000 0.313 61 A C 0.284 177.657 177.584 -0.350 0.000 1.124 61 A CA -0.405 51.496 52.037 -0.227 0.000 0.774 61 A CB 0.884 19.634 19.000 -0.417 0.000 1.198 61 A HN 0.208 nan 8.150 nan 0.000 0.465 62 D N 0.801 121.045 120.400 -0.261 0.000 2.162 62 D HA 0.019 4.673 4.640 0.023 0.000 0.205 62 D C 0.235 176.368 176.300 -0.278 0.000 0.964 62 D CA 1.302 55.182 54.000 -0.201 0.000 0.847 62 D CB 0.397 41.137 40.800 -0.100 0.000 0.988 62 D HN 0.311 nan 8.370 nan 0.000 0.480 63 K N 0.404 120.610 120.400 -0.323 0.000 2.345 63 K HA 0.296 4.630 4.320 0.023 0.000 0.255 63 K C -1.247 175.129 176.600 -0.373 0.000 0.934 63 K CA -0.674 55.459 56.287 -0.256 0.000 0.801 63 K CB 1.084 33.521 32.500 -0.105 0.000 1.137 63 K HN -0.212 nan 8.250 nan 0.000 0.424 64 F N 3.650 123.628 119.950 0.047 0.000 2.404 64 F HA 0.462 5.003 4.527 0.023 0.000 0.339 64 F C 0.873 176.698 175.800 0.042 0.000 1.105 64 F CA -0.698 57.301 58.000 -0.002 0.000 1.087 64 F CB 0.894 39.913 39.000 0.032 0.000 1.143 64 F HN 0.195 nan 8.300 nan 0.000 0.491 65 I N 4.305 124.957 120.570 0.136 0.000 2.388 65 I HA 0.187 4.370 4.170 0.023 0.000 0.281 65 I C -0.920 175.244 176.117 0.079 0.000 1.046 65 I CA -0.622 60.748 61.300 0.117 0.000 1.187 65 I CB 0.226 38.250 38.000 0.039 0.000 1.351 65 I HN 0.502 nan 8.210 nan 0.000 0.472 66 Y N 5.374 125.721 120.300 0.078 0.000 2.442 66 Y HA 0.277 4.840 4.550 0.023 0.000 0.330 66 Y C 0.697 176.627 175.900 0.050 0.000 1.129 66 Y CA -0.335 57.799 58.100 0.057 0.000 1.365 66 Y CB 0.951 39.439 38.460 0.046 0.000 1.233 66 Y HN 0.345 nan 8.280 nan 0.000 0.529 67 V N -0.622 119.394 119.914 0.170 0.000 3.096 67 V HA 0.424 4.558 4.120 0.023 0.000 0.319 67 V C -0.191 176.006 176.094 0.172 0.000 1.103 67 V CA -0.882 61.505 62.300 0.145 0.000 1.016 67 V CB 1.897 33.779 31.823 0.099 0.000 1.090 67 V HN 0.700 nan 8.190 nan 0.000 0.449 68 D N 0.441 120.919 120.400 0.130 0.000 2.137 68 D HA 0.067 4.720 4.640 0.023 0.000 0.202 68 D C 0.232 176.594 176.300 0.103 0.000 0.970 68 D CA 1.445 55.509 54.000 0.107 0.000 0.837 68 D CB 0.030 40.877 40.800 0.079 0.000 0.981 68 D HN 0.649 nan 8.370 nan 0.000 0.475 69 N N -0.836 117.934 118.700 0.118 0.000 2.277 69 N HA 0.152 4.906 4.740 0.023 0.000 0.286 69 N C -0.311 175.310 175.510 0.186 0.000 1.140 69 N CA -0.507 52.607 53.050 0.107 0.000 0.799 69 N CB 1.480 40.017 38.487 0.084 0.000 1.596 69 N HN -0.055 nan 8.380 nan 0.000 0.473 70 F N 0.285 120.096 119.950 -0.231 0.000 2.449 70 F HA -0.199 4.341 4.527 0.022 0.000 0.299 70 F C 2.551 178.286 175.800 -0.109 0.000 1.092 70 F CA 0.416 58.193 58.000 -0.371 0.000 1.446 70 F CB 0.271 38.557 39.000 -1.189 0.000 1.084 70 F HN 0.466 nan 8.300 nan 0.000 0.567 71 S N 0.350 116.183 115.700 0.221 0.000 2.383 71 S HA -0.200 4.283 4.470 0.023 0.000 0.229 71 S C 1.499 176.177 174.600 0.131 0.000 1.030 71 S CA 1.637 59.966 58.200 0.215 0.000 1.002 71 S CB -0.311 62.999 63.200 0.182 0.000 0.829 71 S HN 0.316 nan 8.310 nan 0.000 0.467 72 D N 1.787 122.255 120.400 0.113 0.000 2.351 72 D HA -0.059 4.595 4.640 0.023 0.000 0.216 72 D C 1.655 178.012 176.300 0.095 0.000 0.968 72 D CA 0.827 54.883 54.000 0.094 0.000 0.899 72 D CB -0.605 40.249 40.800 0.090 0.000 0.907 72 D HN 0.773 nan 8.370 nan 0.000 0.514 73 I N -0.983 119.637 120.570 0.083 0.000 3.164 73 I HA -0.153 4.031 4.170 0.023 0.000 0.278 73 I C 1.582 177.816 176.117 0.195 0.000 1.320 73 I CA 0.785 62.151 61.300 0.111 0.000 1.422 73 I CB -0.319 37.708 38.000 0.045 0.000 1.066 73 I HN -0.077 nan 8.210 nan 0.000 0.503 74 K N 0.354 120.840 120.400 0.143 0.000 2.284 74 K HA 0.159 4.493 4.320 0.023 0.000 0.198 74 K C 0.411 177.121 176.600 0.182 0.000 1.048 74 K CA -0.198 56.200 56.287 0.185 0.000 0.987 74 K CB -0.451 32.106 32.500 0.096 0.000 0.800 74 K HN 0.191 nan 8.250 nan 0.000 0.486 75 N N 2.567 121.347 118.700 0.132 0.000 2.292 75 N HA -0.087 4.666 4.740 0.023 0.000 0.242 75 N C 0.810 176.374 175.510 0.090 0.000 1.243 75 N CA 0.246 53.355 53.050 0.098 0.000 0.851 75 N CB 0.462 38.999 38.487 0.083 0.000 1.093 75 N HN 0.177 nan 8.380 nan 0.000 0.450 76 E N 1.293 121.530 120.200 0.061 0.000 2.153 76 E HA -0.215 4.149 4.350 0.023 0.000 0.194 76 E C 1.314 177.933 176.600 0.032 0.000 0.988 76 E CA 0.734 57.156 56.400 0.036 0.000 0.811 76 E CB 0.108 29.824 29.700 0.027 0.000 0.746 76 E HN 0.692 nan 8.360 nan 0.000 0.466 77 E N 0.267 120.492 120.200 0.042 0.000 2.070 77 E HA -0.214 4.150 4.350 0.023 0.000 0.197 77 E C 2.004 178.630 176.600 0.043 0.000 1.004 77 E CA 1.156 57.580 56.400 0.040 0.000 0.805 77 E CB -0.016 29.711 29.700 0.046 0.000 0.744 77 E HN 0.115 nan 8.360 nan 0.000 0.451 78 I N 1.351 121.958 120.570 0.061 0.000 2.286 78 I HA -0.240 3.944 4.170 0.023 0.000 0.245 78 I C 2.485 178.632 176.117 0.050 0.000 1.104 78 I CA 1.134 62.477 61.300 0.072 0.000 1.397 78 I CB -0.361 37.706 38.000 0.111 0.000 1.072 78 I HN 0.126 nan 8.210 nan 0.000 0.417 79 Q N -0.041 119.772 119.800 0.020 0.000 2.135 79 Q HA -0.225 4.129 4.340 0.023 0.000 0.204 79 Q C 2.080 178.046 176.000 -0.057 0.000 0.981 79 Q CA 1.173 56.917 55.803 -0.099 0.000 0.856 79 Q CB -0.235 28.402 28.738 -0.167 0.000 0.902 79 Q HN 0.485 nan 8.270 nan 0.000 0.425 80 E N 1.399 121.589 120.200 -0.016 0.000 2.028 80 E HA -0.129 4.235 4.350 0.023 0.000 0.191 80 E C 1.880 178.480 176.600 0.001 0.000 0.988 80 E CA 0.990 57.388 56.400 -0.002 0.000 0.799 80 E CB 0.053 29.757 29.700 0.006 0.000 0.755 80 E HN 0.279 nan 8.360 nan 0.000 0.447 81 K N 0.428 120.832 120.400 0.007 0.000 2.089 81 K HA -0.158 4.175 4.320 0.023 0.000 0.210 81 K C 2.375 178.969 176.600 -0.009 0.000 1.048 81 K CA 1.157 57.446 56.287 0.004 0.000 0.926 81 K CB -0.247 32.266 32.500 0.021 0.000 0.714 81 K HN 0.116 nan 8.250 nan 0.000 0.448 82 L N 0.325 121.547 121.223 -0.003 0.000 2.056 82 L HA -0.150 4.203 4.340 0.023 0.000 0.207 82 L C 2.538 179.409 176.870 0.002 0.000 1.078 82 L CA 1.153 55.992 54.840 -0.002 0.000 0.749 82 L CB -0.254 41.811 42.059 0.011 0.000 0.901 82 L HN 0.145 nan 8.230 nan 0.000 0.433 83 R N -0.125 120.396 120.500 0.035 0.000 2.115 83 R HA -0.133 4.220 4.340 0.023 0.000 0.230 83 R C 1.971 178.231 176.300 -0.066 0.000 1.111 83 R CA 1.030 57.207 56.100 0.127 0.000 0.976 83 R CB -0.099 30.301 30.300 0.166 0.000 0.870 83 R HN 0.420 nan 8.270 nan 0.000 0.445 84 E N 0.234 120.396 120.200 -0.064 0.000 2.418 84 E HA -0.077 4.286 4.350 0.023 0.000 0.197 84 E C 1.206 177.717 176.600 -0.148 0.000 1.026 84 E CA 0.535 56.881 56.400 -0.090 0.000 0.862 84 E CB 0.236 29.910 29.700 -0.043 0.000 0.799 84 E HN 0.283 nan 8.360 nan 0.000 0.518 85 L N 0.587 121.708 121.223 -0.170 0.000 2.640 85 L HA 0.115 4.469 4.340 0.023 0.000 0.230 85 L C -0.027 176.678 176.870 -0.275 0.000 1.123 85 L CA -0.153 54.589 54.840 -0.164 0.000 0.900 85 L CB 0.102 42.103 42.059 -0.096 0.000 1.146 85 L HN 0.066 nan 8.230 nan 0.000 0.484 86 N N 0.202 118.555 118.700 -0.579 0.000 2.721 86 N HA -0.154 4.600 4.740 0.023 0.000 0.249 86 N C -0.301 174.970 175.510 -0.399 0.000 1.072 86 N CA 0.733 53.127 53.050 -1.092 0.000 0.710 86 N CB -1.277 36.827 38.487 -0.638 0.000 0.993 86 N HN 0.200 nan 8.380 nan 0.000 0.547 87 S N 0.875 116.492 115.700 -0.138 0.000 2.489 87 S HA 0.417 4.901 4.470 0.023 0.000 0.277 87 S C 1.022 175.778 174.600 0.260 0.000 1.230 87 S CA -0.505 57.737 58.200 0.070 0.000 1.053 87 S CB 1.512 64.723 63.200 0.017 0.000 0.955 87 S HN 0.160 nan 8.310 nan 0.000 0.488 88 I N 3.227 123.915 120.570 0.197 0.000 2.395 88 I HA 0.197 4.381 4.170 0.023 0.000 0.289 88 I C -0.174 175.962 176.117 0.033 0.000 1.023 88 I CA -0.619 60.760 61.300 0.131 0.000 1.350 88 I CB 0.895 38.933 38.000 0.064 0.000 1.409 88 I HN 0.253 nan 8.210 nan 0.000 0.507 89 V N 7.409 127.353 119.914 0.049 0.000 2.509 89 V HA 0.206 4.339 4.120 0.023 0.000 0.284 89 V C 0.174 176.238 176.094 -0.050 0.000 1.047 89 V CA -0.565 61.721 62.300 -0.023 0.000 0.952 89 V CB 1.740 33.589 31.823 0.043 0.000 0.988 89 V HN 0.390 nan 8.190 nan 0.000 0.469 90 V N 7.658 127.486 119.914 -0.143 0.000 2.328 90 V HA 0.345 4.479 4.120 0.023 0.000 0.278 90 V C -2.070 173.902 176.094 -0.204 0.000 1.021 90 V CA -1.624 60.628 62.300 -0.080 0.000 0.838 90 V CB 1.550 33.318 31.823 -0.093 0.000 0.999 90 V HN 0.765 nan 8.190 nan 0.000 0.447 91 P HA 0.428 nan 4.420 nan 0.000 0.277 91 P C -1.196 176.118 177.300 0.024 0.000 1.240 91 P CA 0.125 63.117 63.100 -0.180 0.000 0.798 91 P CB 1.146 32.881 31.700 0.059 0.000 0.979 92 H N -1.873 117.225 119.070 0.048 0.000 2.990 92 H HA 0.498 5.068 4.556 0.022 0.000 0.336 92 H C 1.307 176.503 175.328 -0.221 0.000 1.306 92 H CA -0.309 55.706 56.048 -0.056 0.000 1.118 92 H CB -0.041 29.722 29.762 0.002 0.000 1.856 92 H HN 0.520 nan 8.280 nan 0.000 0.538 93 G N 0.325 108.902 108.800 -0.372 0.000 3.135 93 G HA2 -0.471 3.503 3.960 0.023 0.000 0.315 93 G HA3 -0.471 3.503 3.960 0.023 0.000 0.315 93 G C 1.512 176.379 174.900 -0.055 0.000 1.187 93 G CA 2.241 47.032 45.100 -0.515 0.000 1.089 93 G HN 0.645 nan 8.290 nan 0.000 0.972 94 S N -0.233 115.572 115.700 0.174 0.000 2.461 94 S HA 0.126 4.610 4.470 0.023 0.000 0.228 94 S C 1.741 176.577 174.600 0.394 0.000 1.005 94 S CA 1.133 59.551 58.200 0.364 0.000 0.942 94 S CB -0.162 63.370 63.200 0.552 0.000 0.776 94 S HN 0.479 nan 8.310 nan 0.000 0.514 95 F N 2.270 122.282 119.950 0.102 0.000 2.219 95 F HA 0.082 4.624 4.527 0.024 0.000 0.294 95 F C 1.644 177.384 175.800 -0.100 0.000 1.086 95 F CA 0.807 58.736 58.000 -0.119 0.000 1.330 95 F CB -0.284 38.428 39.000 -0.479 0.000 1.047 95 F HN 0.069 nan 8.300 nan 0.000 0.495 96 I N 1.327 121.768 120.570 -0.215 0.000 2.208 96 I HA -0.277 3.907 4.170 0.023 0.000 0.245 96 I C 2.721 178.697 176.117 -0.234 0.000 1.097 96 I CA 1.490 62.612 61.300 -0.295 0.000 1.363 96 I CB -2.337 35.596 38.000 -0.111 0.000 1.051 96 I HN 0.276 nan 8.210 nan 0.000 0.413 97 A N 0.369 123.105 122.820 -0.139 0.000 1.841 97 A HA -0.215 4.119 4.320 0.023 0.000 0.214 97 A C 2.295 179.778 177.584 -0.168 0.000 1.195 97 A CA 1.349 53.287 52.037 -0.165 0.000 0.611 97 A CB -1.227 17.644 19.000 -0.215 0.000 0.835 97 A HN 0.383 nan 8.150 nan 0.000 0.443 98 Y N -1.428 118.850 120.300 -0.035 0.000 2.293 98 Y HA -0.232 4.332 4.550 0.022 0.000 0.291 98 Y C 2.879 178.722 175.900 -0.095 0.000 1.137 98 Y CA 1.154 59.255 58.100 0.001 0.000 1.202 98 Y CB -0.361 38.176 38.460 0.129 0.000 0.990 98 Y HN 0.482 nan 8.280 nan 0.000 0.537 99 C N 0.103 119.329 119.300 -0.124 0.000 2.467 99 C HA 0.387 4.860 4.460 0.023 0.000 0.279 99 C C 1.276 176.155 174.990 -0.185 0.000 1.347 99 C CA 1.102 59.957 59.018 -0.271 0.000 1.748 99 C CB -1.516 25.770 27.740 -0.757 0.000 1.977 99 C HN 0.733 nan 8.230 nan 0.000 0.501 100 G N 0.640 109.335 108.800 -0.176 0.000 2.999 100 G HA2 -0.153 3.821 3.960 0.023 0.000 0.686 100 G HA3 -0.153 3.821 3.960 0.023 0.000 0.686 100 G C -0.142 174.675 174.900 -0.138 0.000 1.057 100 G CA -0.000 45.028 45.100 -0.119 0.000 0.784 100 G HN 0.686 nan 8.290 nan 0.000 0.575 101 L N 0.888 122.049 121.223 -0.104 0.000 2.291 101 L HA 0.109 4.463 4.340 0.023 0.000 0.214 101 L C 2.057 178.898 176.870 -0.048 0.000 1.120 101 L CA 2.521 57.310 54.840 -0.084 0.000 0.799 101 L CB -0.263 41.761 42.059 -0.057 0.000 0.925 101 L HN 0.721 nan 8.230 nan 0.000 0.446 102 D N -0.544 119.835 120.400 -0.035 0.000 2.091 102 D HA -0.149 4.505 4.640 0.023 0.000 0.199 102 D C 1.527 177.828 176.300 0.002 0.000 0.980 102 D CA 1.101 55.094 54.000 -0.011 0.000 0.831 102 D CB 0.075 40.870 40.800 -0.007 0.000 0.987 102 D HN 0.389 nan 8.370 nan 0.000 0.460 103 N N 0.878 119.574 118.700 -0.006 0.000 2.132 103 N HA -0.137 4.617 4.740 0.023 0.000 0.191 103 N C 1.991 177.530 175.510 0.048 0.000 1.015 103 N CA 0.552 53.615 53.050 0.023 0.000 0.864 103 N CB -0.536 37.952 38.487 0.002 0.000 1.006 103 N HN 0.101 nan 8.380 nan 0.000 0.430 104 V N 1.525 121.420 119.914 -0.031 0.000 2.453 104 V HA -0.104 4.029 4.120 0.023 0.000 0.247 104 V C 1.992 178.133 176.094 0.077 0.000 1.048 104 V CA 1.337 63.630 62.300 -0.010 0.000 1.049 104 V CB -0.246 31.505 31.823 -0.121 0.000 0.672 104 V HN 0.260 nan 8.190 nan 0.000 0.457 105 E N 0.959 121.186 120.200 0.045 0.000 2.371 105 E HA -0.053 4.311 4.350 0.023 0.000 0.194 105 E C 1.016 177.650 176.600 0.056 0.000 1.012 105 E CA 1.149 57.579 56.400 0.050 0.000 0.860 105 E CB -0.051 29.669 29.700 0.032 0.000 0.811 105 E HN 0.928 nan 8.360 nan 0.000 0.502 106 N N -1.951 116.787 118.700 0.064 0.000 1.938 106 N HA -0.006 4.748 4.740 0.023 0.000 0.225 106 N C 0.899 176.448 175.510 0.066 0.000 1.400 106 N CA 0.207 53.290 53.050 0.056 0.000 0.772 106 N CB 0.265 38.774 38.487 0.036 0.000 1.124 106 N HN -0.086 nan 8.380 nan 0.000 0.513 107 S N -0.794 114.965 115.700 0.097 0.000 2.549 107 S HA 0.336 4.820 4.470 0.023 0.000 0.225 107 S C -0.533 174.165 174.600 0.164 0.000 1.039 107 S CA -0.654 57.609 58.200 0.105 0.000 0.942 107 S CB -0.011 63.245 63.200 0.094 0.000 0.881 107 S HN 0.277 nan 8.310 nan 0.000 0.503 108 F N 3.033 122.999 119.950 0.026 0.000 2.406 108 F HA 0.470 5.010 4.527 0.022 0.000 0.358 108 F C -0.270 175.558 175.800 0.046 0.000 1.161 108 F CA -0.682 57.345 58.000 0.045 0.000 1.185 108 F CB 0.419 39.458 39.000 0.065 0.000 1.421 108 F HN 0.047 nan 8.300 nan 0.000 0.576 109 L N 6.814 127.884 121.223 -0.256 0.000 2.727 109 L HA 0.254 4.607 4.340 0.023 0.000 0.237 109 L C -0.900 175.792 176.870 -0.297 0.000 1.370 109 L CA -0.214 54.508 54.840 -0.196 0.000 1.248 109 L CB -0.497 41.499 42.059 -0.106 0.000 1.556 109 L HN 0.255 nan 8.230 nan 0.000 0.420 110 V N -0.098 119.566 119.914 -0.418 0.000 2.709 110 V HA 0.440 4.574 4.120 0.023 0.000 0.308 110 V C -2.247 173.802 176.094 -0.075 0.000 1.062 110 V CA -2.006 60.123 62.300 -0.284 0.000 0.901 110 V CB 2.122 33.645 31.823 -0.500 0.000 1.003 110 V HN 0.142 nan 8.190 nan 0.000 0.425 111 P HA 0.279 nan 4.420 nan 0.000 0.269 111 P C -0.691 176.635 177.300 0.044 0.000 1.209 111 P CA 0.031 63.113 63.100 -0.031 0.000 0.776 111 P CB 0.439 32.083 31.700 -0.093 0.000 0.876 112 M N 2.794 122.414 119.600 0.034 0.000 2.326 112 M HA 0.356 4.849 4.480 0.023 0.000 0.292 112 M C -1.107 175.231 176.300 0.063 0.000 1.081 112 M CA -1.047 54.303 55.300 0.084 0.000 0.919 112 M CB 1.631 34.308 32.600 0.128 0.000 1.634 112 M HN 0.176 nan 8.290 nan 0.000 0.451 113 F N 3.802 123.724 119.950 -0.047 0.000 2.495 113 F HA 0.567 5.110 4.527 0.026 0.000 0.365 113 F C 0.642 176.430 175.800 -0.020 0.000 1.090 113 F CA 1.616 59.589 58.000 -0.045 0.000 1.235 113 F CB 0.378 39.354 39.000 -0.040 0.000 1.119 113 F HN 0.759 nan 8.300 nan 0.000 0.562 114 G N 4.194 112.535 108.800 -0.765 0.000 2.661 114 G HA2 -0.192 3.782 3.960 0.023 0.000 0.685 114 G HA3 -0.192 3.782 3.960 0.023 0.000 0.685 114 G C -1.268 173.471 174.900 -0.268 0.000 1.298 114 G CA -0.715 44.054 45.100 -0.551 0.000 0.855 114 G HN 0.999 nan 8.290 nan 0.000 0.560 115 N N 0.281 118.857 118.700 -0.206 0.000 2.415 115 N HA 0.183 4.937 4.740 0.023 0.000 0.250 115 N C 1.597 177.058 175.510 -0.083 0.000 1.127 115 N CA -0.029 52.935 53.050 -0.143 0.000 0.945 115 N CB 0.679 39.068 38.487 -0.163 0.000 1.196 115 N HN 0.692 nan 8.380 nan 0.000 0.499 116 R N 2.840 123.309 120.500 -0.051 0.000 2.112 116 R HA -0.130 4.224 4.340 0.023 0.000 0.242 116 R C 1.418 177.723 176.300 0.007 0.000 1.137 116 R CA 1.510 57.609 56.100 -0.003 0.000 0.944 116 R CB 0.125 30.434 30.300 0.015 0.000 0.857 116 R HN 0.530 nan 8.270 nan 0.000 0.435 117 R N 0.285 120.781 120.500 -0.006 0.000 2.117 117 R HA -0.153 4.200 4.340 0.023 0.000 0.243 117 R C 2.087 178.421 176.300 0.058 0.000 1.143 117 R CA 0.901 57.015 56.100 0.024 0.000 0.968 117 R CB -0.730 29.567 30.300 -0.006 0.000 0.863 117 R HN 0.333 nan 8.270 nan 0.000 0.444 118 I N 1.495 122.054 120.570 -0.017 0.000 3.176 118 I HA -0.101 4.083 4.170 0.023 0.000 0.275 118 I C 1.840 178.001 176.117 0.074 0.000 1.298 118 I CA 0.618 61.901 61.300 -0.030 0.000 1.445 118 I CB -0.447 37.462 38.000 -0.152 0.000 1.075 118 I HN 0.118 nan 8.210 nan 0.000 0.482 119 L N -0.421 120.842 121.223 0.066 0.000 2.275 119 L HA -0.154 4.200 4.340 0.023 0.000 0.215 119 L C 2.559 179.481 176.870 0.085 0.000 1.119 119 L CA 0.751 55.632 54.840 0.069 0.000 0.790 119 L CB -0.491 41.596 42.059 0.047 0.000 0.919 119 L HN 0.184 nan 8.230 nan 0.000 0.443 120 R N -0.672 119.900 120.500 0.120 0.000 2.062 120 R HA -0.138 4.216 4.340 0.023 0.000 0.229 120 R C 1.829 178.183 176.300 0.090 0.000 1.128 120 R CA 1.230 57.380 56.100 0.084 0.000 0.960 120 R CB -0.303 30.039 30.300 0.070 0.000 0.855 120 R HN 0.304 nan 8.270 nan 0.000 0.432 121 W N 1.565 122.836 121.300 -0.048 0.000 2.662 121 W HA -0.139 4.534 4.660 0.023 0.000 0.249 121 W C 1.863 178.350 176.519 -0.053 0.000 1.251 121 W CA 0.964 58.276 57.345 -0.057 0.000 1.277 121 W CB -0.141 29.276 29.460 -0.073 0.000 1.140 121 W HN 0.361 nan 8.180 nan 0.000 0.645 122 E N -0.881 119.397 120.200 0.131 0.000 2.421 122 E HA -0.081 4.282 4.350 0.023 0.000 0.209 122 E C 1.992 178.609 176.600 0.029 0.000 0.871 122 E CA 0.970 57.416 56.400 0.075 0.000 1.064 122 E CB -0.267 29.482 29.700 0.083 0.000 1.075 122 E HN 0.106 nan 8.360 nan 0.000 0.513 123 S N 0.219 115.927 115.700 0.014 0.000 2.428 123 S HA -0.038 4.446 4.470 0.023 0.000 0.230 123 S C 0.624 175.197 174.600 -0.044 0.000 1.014 123 S CA 0.323 58.516 58.200 -0.012 0.000 0.957 123 S CB -0.236 62.953 63.200 -0.018 0.000 0.784 123 S HN 0.226 nan 8.310 nan 0.000 0.499 124 E N 0.778 120.933 120.200 -0.076 0.000 2.145 124 E HA 0.366 4.729 4.350 0.023 0.000 0.270 124 E C 0.408 176.929 176.600 -0.132 0.000 0.906 124 E CA -0.570 55.759 56.400 -0.119 0.000 0.761 124 E CB 1.354 30.948 29.700 -0.176 0.000 1.116 124 E HN 0.169 nan 8.360 nan 0.000 0.408 125 R N 1.924 122.343 120.500 -0.135 0.000 2.159 125 R HA -0.156 4.198 4.340 0.023 0.000 0.237 125 R C 1.704 177.910 176.300 -0.157 0.000 1.131 125 R CA 1.990 57.992 56.100 -0.164 0.000 0.982 125 R CB 0.057 30.206 30.300 -0.251 0.000 0.868 125 R HN 0.565 nan 8.270 nan 0.000 0.453 126 S N 0.514 116.116 115.700 -0.164 0.000 2.355 126 S HA -0.112 4.372 4.470 0.023 0.000 0.222 126 S C 2.084 176.551 174.600 -0.223 0.000 1.031 126 S CA 0.828 58.928 58.200 -0.166 0.000 0.993 126 S CB -0.508 62.593 63.200 -0.165 0.000 0.859 126 S HN 0.256 nan 8.310 nan 0.000 0.453 127 L N 1.482 122.501 121.223 -0.341 0.000 1.994 127 L HA -0.104 4.250 4.340 0.023 0.000 0.208 127 L C 3.044 179.819 176.870 -0.158 0.000 1.071 127 L CA 1.944 56.449 54.840 -0.558 0.000 0.745 127 L CB -0.707 40.823 42.059 -0.882 0.000 0.892 127 L HN 0.425 nan 8.230 nan 0.000 0.431 128 E N 0.350 120.509 120.200 -0.070 0.000 2.070 128 E HA -0.229 4.135 4.350 0.023 0.000 0.197 128 E C 2.144 178.756 176.600 0.021 0.000 1.004 128 E CA 1.475 57.890 56.400 0.026 0.000 0.805 128 E CB -0.224 29.470 29.700 -0.011 0.000 0.744 128 E HN 0.469 nan 8.360 nan 0.000 0.451 129 G N 0.991 109.774 108.800 -0.027 0.000 2.422 129 G HA2 -0.302 3.671 3.960 0.023 0.000 0.218 129 G HA3 -0.302 3.671 3.960 0.023 0.000 0.218 129 G C 1.521 176.425 174.900 0.006 0.000 1.146 129 G CA 0.912 46.004 45.100 -0.014 0.000 0.769 129 G HN 0.220 nan 8.290 nan 0.000 0.547 130 K N -0.418 119.982 120.400 0.001 0.000 1.991 130 K HA -0.107 4.227 4.320 0.023 0.000 0.212 130 K C 2.412 179.084 176.600 0.121 0.000 1.049 130 K CA 1.379 57.694 56.287 0.047 0.000 0.932 130 K CB -0.353 32.156 32.500 0.014 0.000 0.717 130 K HN 0.204 nan 8.250 nan 0.000 0.441 131 L N 1.787 123.144 121.223 0.222 0.000 1.990 131 L HA -0.193 4.160 4.340 0.023 0.000 0.213 131 L C 2.076 178.966 176.870 0.033 0.000 1.072 131 L CA 1.686 56.622 54.840 0.160 0.000 0.755 131 L CB -0.750 41.431 42.059 0.203 0.000 0.889 131 L HN 0.299 nan 8.230 nan 0.000 0.432 132 L N -0.937 120.300 121.223 0.024 0.000 2.083 132 L HA -0.203 4.150 4.340 0.023 0.000 0.209 132 L C 2.764 179.631 176.870 -0.006 0.000 1.083 132 L CA 1.550 56.385 54.840 -0.007 0.000 0.752 132 L CB -0.574 41.483 42.059 -0.004 0.000 0.899 132 L HN 0.347 nan 8.230 nan 0.000 0.433 133 R N 0.576 121.080 120.500 0.007 0.000 2.062 133 R HA -0.160 4.194 4.340 0.023 0.000 0.231 133 R C 2.128 178.427 176.300 -0.002 0.000 1.136 133 R CA 1.631 57.732 56.100 0.002 0.000 0.948 133 R CB -0.101 30.201 30.300 0.004 0.000 0.845 133 R HN 0.377 nan 8.270 nan 0.000 0.430 134 E N 0.112 120.316 120.200 0.007 0.000 2.106 134 E HA -0.139 4.224 4.350 0.023 0.000 0.192 134 E C 1.955 178.538 176.600 -0.028 0.000 0.984 134 E CA 0.922 57.320 56.400 -0.004 0.000 0.806 134 E CB -0.103 29.606 29.700 0.015 0.000 0.750 134 E HN 0.489 nan 8.360 nan 0.000 0.458 135 A N 0.809 123.604 122.820 -0.041 0.000 2.024 135 A HA -0.054 4.279 4.320 0.023 0.000 0.220 135 A C 1.859 179.414 177.584 -0.049 0.000 1.164 135 A CA 1.469 53.465 52.037 -0.068 0.000 0.643 135 A CB -0.623 18.321 19.000 -0.094 0.000 0.806 135 A HN 0.396 nan 8.150 nan 0.000 0.451 136 G N -1.947 106.834 108.800 -0.031 0.000 2.164 136 G HA2 -0.142 3.831 3.960 0.023 0.000 0.212 136 G HA3 -0.142 3.831 3.960 0.023 0.000 0.212 136 G C -0.161 174.729 174.900 -0.016 0.000 1.031 136 G CA 0.091 45.178 45.100 -0.022 0.000 0.730 136 G HN 0.455 nan 8.290 nan 0.000 0.501 137 L N 0.147 121.360 121.223 -0.017 0.000 2.325 137 L HA 0.546 4.899 4.340 0.023 0.000 0.279 137 L C 1.232 178.103 176.870 0.003 0.000 1.054 137 L CA -1.104 53.731 54.840 -0.009 0.000 0.804 137 L CB 1.039 43.088 42.059 -0.017 0.000 1.200 137 L HN 0.101 nan 8.230 nan 0.000 0.436 138 R N 2.048 122.555 120.500 0.011 0.000 2.421 138 R HA 0.252 4.606 4.340 0.023 0.000 0.305 138 R C -0.557 175.762 176.300 0.030 0.000 1.039 138 R CA -0.175 55.938 56.100 0.021 0.000 1.003 138 R CB 0.358 30.676 30.300 0.029 0.000 0.959 138 R HN 0.462 nan 8.270 nan 0.000 0.427 139 V N 0.811 120.744 119.914 0.032 0.000 2.960 139 V HA 0.598 4.732 4.120 0.023 0.000 0.315 139 V C -2.284 173.844 176.094 0.056 0.000 1.087 139 V CA -2.904 59.425 62.300 0.049 0.000 0.982 139 V CB 1.766 33.614 31.823 0.040 0.000 1.039 139 V HN 0.593 nan 8.190 nan 0.000 0.437 140 P HA 0.216 nan 4.420 nan 0.000 0.271 140 P C -0.603 176.724 177.300 0.045 0.000 1.218 140 P CA -0.228 62.918 63.100 0.076 0.000 0.780 140 P CB 0.411 32.167 31.700 0.094 0.000 0.901 141 K N 2.259 122.668 120.400 0.016 0.000 2.489 141 K HA 0.072 4.406 4.320 0.023 0.000 0.278 141 K C 0.650 177.146 176.600 -0.173 0.000 1.000 141 K CA 0.054 56.273 56.287 -0.112 0.000 1.012 141 K CB 0.278 32.661 32.500 -0.196 0.000 0.903 141 K HN 0.296 nan 8.250 nan 0.000 0.485 142 K N 2.374 122.629 120.400 -0.242 0.000 2.118 142 K HA 0.253 4.586 4.320 0.023 0.000 0.264 142 K C -0.594 175.721 176.600 -0.475 0.000 1.000 142 K CA -0.280 55.873 56.287 -0.222 0.000 0.929 142 K CB 0.608 33.051 32.500 -0.094 0.000 1.021 142 K HN 0.418 nan 8.250 nan 0.000 0.463 143 Y N 1.292 121.483 120.300 -0.182 0.000 2.332 143 Y HA 0.112 4.675 4.550 0.023 0.000 0.326 143 Y C 1.185 176.984 175.900 -0.168 0.000 0.978 143 Y CA -0.612 57.394 58.100 -0.157 0.000 1.205 143 Y CB 1.498 39.861 38.460 -0.162 0.000 1.131 143 Y HN 0.519 nan 8.280 nan 0.000 0.462 144 E N 1.242 121.430 120.200 -0.020 0.000 2.049 144 E HA -0.114 4.250 4.350 0.023 0.000 0.198 144 E C 0.312 176.881 176.600 -0.052 0.000 1.007 144 E CA 1.288 57.665 56.400 -0.037 0.000 0.809 144 E CB -0.144 29.536 29.700 -0.034 0.000 0.749 144 E HN 0.539 nan 8.360 nan 0.000 0.450 145 S N -1.171 114.494 115.700 -0.058 0.000 2.632 145 S HA 0.428 4.911 4.470 0.023 0.000 0.289 145 S C -2.491 171.966 174.600 -0.239 0.000 1.115 145 S CA -1.574 56.546 58.200 -0.134 0.000 0.889 145 S CB 2.324 65.476 63.200 -0.081 0.000 1.116 145 S HN -0.279 nan 8.310 nan 0.000 0.486 146 P HA -0.043 nan 4.420 nan 0.000 0.222 146 P C 0.657 177.760 177.300 -0.328 0.000 1.142 146 P CA 1.082 63.740 63.100 -0.737 0.000 0.788 146 P CB 0.040 30.870 31.700 -1.450 0.000 0.767 147 E N -0.907 119.200 120.200 -0.154 0.000 2.358 147 E HA -0.091 4.273 4.350 0.023 0.000 0.195 147 E C 1.397 177.982 176.600 -0.025 0.000 1.010 147 E CA 0.715 57.088 56.400 -0.046 0.000 0.856 147 E CB -0.622 29.079 29.700 0.002 0.000 0.795 147 E HN 0.318 nan 8.360 nan 0.000 0.504 148 D N -0.026 120.365 120.400 -0.014 0.000 2.323 148 D HA -0.013 4.641 4.640 0.023 0.000 0.209 148 D C 0.365 176.722 176.300 0.094 0.000 0.973 148 D CA 0.133 54.186 54.000 0.089 0.000 0.874 148 D CB 0.228 41.135 40.800 0.179 0.000 0.930 148 D HN 0.229 nan 8.370 nan 0.000 0.521 149 I N 3.069 123.574 120.570 -0.107 0.000 2.978 149 I HA -0.156 4.028 4.170 0.023 0.000 0.293 149 I C 0.714 176.754 176.117 -0.127 0.000 1.218 149 I CA 0.604 61.727 61.300 -0.296 0.000 1.393 149 I CB 0.245 38.090 38.000 -0.258 0.000 1.394 149 I HN -0.030 nan 8.210 nan 0.000 0.541 150 D N 3.912 124.254 120.400 -0.095 0.000 2.556 150 D HA 0.262 4.916 4.640 0.023 0.000 0.237 150 D C 0.245 176.544 176.300 -0.001 0.000 1.296 150 D CA -0.103 53.898 54.000 0.002 0.000 0.807 150 D CB 0.564 41.409 40.800 0.076 0.000 1.084 150 D HN 0.525 nan 8.370 nan 0.000 0.510 151 G N -0.686 108.081 108.800 -0.055 0.000 2.731 151 G HA2 0.450 4.424 3.960 0.023 0.000 0.309 151 G HA3 0.450 4.424 3.960 0.023 0.000 0.309 151 G C -1.031 173.834 174.900 -0.059 0.000 1.273 151 G CA -0.594 44.493 45.100 -0.021 0.000 0.798 151 G HN -0.049 nan 8.290 nan 0.000 0.509 152 T N 0.559 115.099 114.554 -0.023 0.000 2.884 152 T HA 0.499 4.863 4.350 0.023 0.000 0.298 152 T C 0.332 175.029 174.700 -0.004 0.000 0.998 152 T CA 0.223 62.302 62.100 -0.036 0.000 1.124 152 T CB 0.982 69.810 68.868 -0.067 0.000 0.931 152 T HN 1.349 nan 8.240 nan 0.000 0.531 153 V N 1.461 121.359 119.914 -0.027 0.000 3.078 153 V HA 0.775 4.909 4.120 0.023 0.000 0.311 153 V C -0.644 175.492 176.094 0.071 0.000 1.138 153 V CA -1.256 61.032 62.300 -0.020 0.000 1.007 153 V CB 1.982 33.663 31.823 -0.238 0.000 1.045 153 V HN 0.891 nan 8.190 nan 0.000 0.432 154 I N 1.830 122.443 120.570 0.072 0.000 2.562 154 I HA 0.774 4.957 4.170 0.023 0.000 0.301 154 I C -1.165 174.826 176.117 -0.210 0.000 1.003 154 I CA -0.971 60.339 61.300 0.015 0.000 1.127 154 I CB 2.050 40.074 38.000 0.041 0.000 1.304 154 I HN 0.623 nan 8.210 nan 0.000 0.446 155 V N 6.803 126.458 119.914 -0.433 0.000 2.443 155 V HA 0.441 4.575 4.120 0.023 0.000 0.293 155 V C -0.554 174.988 176.094 -0.919 0.000 1.021 155 V CA -0.737 61.121 62.300 -0.737 0.000 0.848 155 V CB 1.484 32.599 31.823 -1.180 0.000 0.998 155 V HN 0.659 nan 8.190 nan 0.000 0.424 156 K N 4.199 124.054 120.400 -0.909 0.000 2.208 156 K HA 0.840 5.174 4.320 0.023 0.000 0.247 156 K C -1.367 174.595 176.600 -1.065 0.000 0.953 156 K CA -0.441 55.222 56.287 -1.039 0.000 0.837 156 K CB 2.152 34.285 32.500 -0.611 0.000 1.131 156 K HN 0.427 nan 8.250 nan 0.000 0.431 165 G N 0.236 109.267 108.800 0.384 0.000 3.453 165 G HA2 0.434 4.407 3.960 0.023 0.000 0.263 165 G HA3 0.434 4.407 3.960 0.023 0.000 0.263 165 G C -0.016 175.145 174.900 0.435 0.000 1.060 165 G CA -0.097 45.153 45.100 0.249 0.000 0.793 165 G HN 0.340 nan 8.290 nan 0.000 0.532 166 Y N 0.788 121.283 120.300 0.324 0.000 2.426 166 Y HA 0.461 5.024 4.550 0.023 0.000 0.344 166 Y C 0.453 176.558 175.900 0.342 0.000 1.256 166 Y CA -0.806 57.451 58.100 0.261 0.000 1.451 166 Y CB 0.275 38.804 38.460 0.116 0.000 1.342 166 Y HN 0.263 nan 8.280 nan 0.000 0.600 167 F N -0.998 119.135 119.950 0.305 0.000 2.741 167 F HA 0.771 5.312 4.527 0.023 0.000 0.313 167 F C -1.902 173.965 175.800 0.112 0.000 1.153 167 F CA -1.617 56.499 58.000 0.194 0.000 0.931 167 F CB 1.011 40.066 39.000 0.091 0.000 1.335 167 F HN 0.164 nan 8.300 nan 0.000 0.460 168 I N 2.022 122.842 120.570 0.418 0.000 2.493 168 I HA 0.805 4.989 4.170 0.023 0.000 0.298 168 I C -0.518 175.745 176.117 0.244 0.000 0.998 168 I CA -1.071 60.352 61.300 0.206 0.000 1.137 168 I CB 1.902 39.928 38.000 0.044 0.000 1.310 168 I HN 0.946 nan 8.210 nan 0.000 0.445 169 A N 3.205 126.109 122.820 0.140 0.000 2.486 169 A HA 0.653 4.987 4.320 0.023 0.000 0.300 169 A C -0.281 177.316 177.584 0.021 0.000 1.048 169 A CA -0.365 51.747 52.037 0.125 0.000 0.696 169 A CB 1.772 20.926 19.000 0.256 0.000 1.278 169 A HN 0.596 nan 8.150 nan 0.000 0.405 170 S N 0.231 115.935 115.700 0.006 0.000 2.629 170 S HA 0.387 4.871 4.470 0.023 0.000 0.236 170 S C 0.218 174.808 174.600 -0.017 0.000 1.010 170 S CA 0.528 58.715 58.200 -0.023 0.000 0.981 170 S CB -0.100 63.085 63.200 -0.026 0.000 0.919 170 S HN 1.558 nan 8.310 nan 0.000 0.514 171 S N -1.075 114.626 115.700 0.003 0.000 2.567 171 S HA 0.313 4.797 4.470 0.023 0.000 0.270 171 S C 0.570 175.188 174.600 0.029 0.000 1.152 171 S CA -0.556 57.648 58.200 0.007 0.000 0.835 171 S CB 0.785 63.998 63.200 0.021 0.000 1.115 171 S HN -0.063 nan 8.310 nan 0.000 0.459 172 T N 1.267 115.829 114.554 0.012 0.000 2.699 172 T HA -0.175 4.189 4.350 0.023 0.000 0.268 172 T C 1.570 176.340 174.700 0.116 0.000 1.036 172 T CA 2.032 64.137 62.100 0.010 0.000 1.147 172 T CB -0.637 68.263 68.868 0.052 0.000 0.862 172 T HN 0.810 nan 8.240 nan 0.000 0.446 173 E N 1.041 121.327 120.200 0.143 0.000 2.038 173 E HA -0.260 4.104 4.350 0.023 0.000 0.195 173 E C 2.258 178.943 176.600 0.142 0.000 1.000 173 E CA 1.626 58.132 56.400 0.177 0.000 0.803 173 E CB -0.146 29.616 29.700 0.103 0.000 0.750 173 E HN 0.652 nan 8.360 nan 0.000 0.448 174 E N -0.417 119.832 120.200 0.081 0.000 2.118 174 E HA -0.226 4.138 4.350 0.023 0.000 0.195 174 E C 1.875 178.481 176.600 0.009 0.000 0.992 174 E CA 1.193 57.613 56.400 0.034 0.000 0.804 174 E CB -0.358 29.357 29.700 0.025 0.000 0.741 174 E HN 0.381 nan 8.360 nan 0.000 0.458 175 F N 0.232 120.129 119.950 -0.087 0.000 2.027 175 F HA -0.338 4.202 4.527 0.023 0.000 0.297 175 F C 1.780 177.453 175.800 -0.212 0.000 1.129 175 F CA 2.177 60.106 58.000 -0.119 0.000 1.195 175 F CB -0.469 38.356 39.000 -0.292 0.000 0.960 175 F HN 0.115 nan 8.300 nan 0.000 0.485 176 Y N 0.090 120.574 120.300 0.306 0.000 2.242 176 Y HA -0.153 4.411 4.550 0.023 0.000 0.291 176 Y C 2.460 178.328 175.900 -0.054 0.000 1.137 176 Y CA 1.282 59.474 58.100 0.154 0.000 1.181 176 Y CB -0.991 37.579 38.460 0.183 0.000 0.989 176 Y HN -0.011 nan 8.280 nan 0.000 0.527 177 K N 1.312 121.757 120.400 0.075 0.000 2.059 177 K HA -0.239 4.094 4.320 0.023 0.000 0.212 177 K C 1.758 178.252 176.600 -0.176 0.000 1.050 177 K CA 1.858 58.125 56.287 -0.033 0.000 0.927 177 K CB -0.246 32.235 32.500 -0.032 0.000 0.714 177 K HN 0.340 nan 8.250 nan 0.000 0.447 178 K N -0.516 119.658 120.400 -0.376 0.000 2.076 178 K HA 0.023 4.357 4.320 0.023 0.000 0.204 178 K C 2.174 178.318 176.600 -0.760 0.000 1.051 178 K CA 0.809 56.697 56.287 -0.665 0.000 0.949 178 K CB -0.136 31.709 32.500 -1.091 0.000 0.726 178 K HN 0.166 nan 8.250 nan 0.000 0.443 179 A N 1.896 124.246 122.820 -0.784 0.000 1.892 179 A HA -0.257 4.077 4.320 0.023 0.000 0.218 179 A C 2.011 179.489 177.584 -0.177 0.000 1.188 179 A CA 1.719 53.523 52.037 -0.387 0.000 0.631 179 A CB -0.459 18.441 19.000 -0.166 0.000 0.822 179 A HN 0.211 nan 8.150 nan 0.000 0.447 180 E N -0.302 119.834 120.200 -0.107 0.000 2.058 180 E HA -0.233 4.131 4.350 0.023 0.000 0.194 180 E C 1.807 178.352 176.600 -0.091 0.000 0.997 180 E CA 1.540 57.906 56.400 -0.056 0.000 0.801 180 E CB -0.443 29.244 29.700 -0.021 0.000 0.746 180 E HN 0.640 nan 8.360 nan 0.000 0.450 181 D N 0.611 120.929 120.400 -0.137 0.000 2.106 181 D HA -0.163 4.491 4.640 0.023 0.000 0.191 181 D C 2.047 178.281 176.300 -0.109 0.000 0.997 181 D CA 1.055 54.982 54.000 -0.122 0.000 0.834 181 D CB -0.281 40.426 40.800 -0.156 0.000 0.956 181 D HN 0.125 nan 8.370 nan 0.000 0.448 182 L N -0.219 120.919 121.223 -0.142 0.000 2.465 182 L HA -0.048 4.306 4.340 0.023 0.000 0.224 182 L C 2.405 179.217 176.870 -0.098 0.000 1.145 182 L CA 0.535 55.309 54.840 -0.109 0.000 0.834 182 L CB -0.262 41.729 42.059 -0.113 0.000 0.944 182 L HN 0.083 nan 8.230 nan 0.000 0.451 183 K N 0.535 120.882 120.400 -0.088 0.000 2.029 183 K HA -0.074 4.259 4.320 0.023 0.000 0.205 183 K C 1.732 178.305 176.600 -0.045 0.000 1.042 183 K CA 0.628 56.879 56.287 -0.060 0.000 0.949 183 K CB 0.197 32.675 32.500 -0.037 0.000 0.740 183 K HN -0.064 nan 8.250 nan 0.000 0.442 184 K N 1.135 121.510 120.400 -0.042 0.000 2.633 184 K HA -0.068 4.265 4.320 0.023 0.000 0.193 184 K C 0.922 177.503 176.600 -0.033 0.000 1.033 184 K CA 0.759 57.027 56.287 -0.033 0.000 0.980 184 K CB 0.061 32.543 32.500 -0.031 0.000 0.800 184 K HN 0.277 nan 8.250 nan 0.000 0.493 185 R N -1.444 119.032 120.500 -0.039 0.000 2.549 185 R HA 0.108 4.462 4.340 0.023 0.000 0.344 185 R C 0.922 177.203 176.300 -0.031 0.000 0.979 185 R CA 0.422 56.502 56.100 -0.033 0.000 1.140 185 R CB 0.934 31.213 30.300 -0.036 0.000 1.377 185 R HN 0.218 nan 8.270 nan 0.000 0.541 186 G N 1.523 110.302 108.800 -0.035 0.000 2.245 186 G HA2 -0.325 3.648 3.960 0.023 0.000 0.264 186 G HA3 -0.325 3.648 3.960 0.023 0.000 0.264 186 G C 0.895 175.771 174.900 -0.039 0.000 0.985 186 G CA 0.596 45.677 45.100 -0.032 0.000 0.625 186 G HN 0.302 nan 8.290 nan 0.000 0.536 187 I N -0.140 120.402 120.570 -0.047 0.000 2.394 187 I HA 0.183 4.367 4.170 0.023 0.000 0.251 187 I C 1.227 177.285 176.117 -0.098 0.000 1.136 187 I CA 0.931 62.200 61.300 -0.051 0.000 1.425 187 I CB -0.084 37.895 38.000 -0.035 0.000 1.079 187 I HN 0.107 nan 8.210 nan 0.000 0.425 188 L N 0.896 122.042 121.223 -0.129 0.000 2.385 188 L HA 0.353 4.706 4.340 0.023 0.000 0.273 188 L C -0.066 176.732 176.870 -0.120 0.000 0.990 188 L CA -0.603 54.116 54.840 -0.202 0.000 0.821 188 L CB 2.144 44.002 42.059 -0.334 0.000 1.279 188 L HN 0.086 nan 8.230 nan 0.000 0.412 189 T N -2.882 111.615 114.554 -0.095 0.000 2.928 189 T HA 0.198 4.562 4.350 0.023 0.000 0.284 189 T C 0.677 175.369 174.700 -0.013 0.000 1.008 189 T CA -0.855 61.222 62.100 -0.039 0.000 1.057 189 T CB 1.654 70.511 68.868 -0.019 0.000 1.018 189 T HN 0.474 nan 8.240 nan 0.000 0.493 190 D N 0.911 121.320 120.400 0.016 0.000 2.271 190 D HA -0.124 4.529 4.640 0.023 0.000 0.207 190 D C 1.513 177.857 176.300 0.072 0.000 0.983 190 D CA 1.246 55.278 54.000 0.053 0.000 0.878 190 D CB 0.197 41.026 40.800 0.049 0.000 0.920 190 D HN 0.646 nan 8.370 nan 0.000 0.479 191 E N 0.922 121.153 120.200 0.052 0.000 2.028 191 E HA -0.128 4.235 4.350 0.023 0.000 0.191 191 E C 1.721 178.379 176.600 0.097 0.000 0.988 191 E CA 0.902 57.339 56.400 0.063 0.000 0.799 191 E CB -0.164 29.561 29.700 0.042 0.000 0.755 191 E HN 0.236 nan 8.360 nan 0.000 0.447 192 D N 0.191 120.643 120.400 0.086 0.000 2.117 192 D HA -0.137 4.516 4.640 0.023 0.000 0.197 192 D C 2.029 178.538 176.300 0.348 0.000 0.987 192 D CA 0.870 54.970 54.000 0.168 0.000 0.829 192 D CB -0.267 40.543 40.800 0.016 0.000 0.961 192 D HN 0.221 nan 8.370 nan 0.000 0.460 193 I N 1.193 121.908 120.570 0.242 0.000 2.361 193 I HA -0.234 3.949 4.170 0.023 0.000 0.251 193 I C 2.462 178.803 176.117 0.374 0.000 1.133 193 I CA 0.863 62.404 61.300 0.401 0.000 1.413 193 I CB -0.225 37.933 38.000 0.264 0.000 1.073 193 I HN -0.075 nan 8.210 nan 0.000 0.424 194 A N 1.813 124.778 122.820 0.242 0.000 1.897 194 A HA -0.173 4.161 4.320 0.023 0.000 0.215 194 A C 1.978 179.653 177.584 0.151 0.000 1.181 194 A CA 1.705 53.850 52.037 0.179 0.000 0.620 194 A CB -0.770 18.303 19.000 0.122 0.000 0.821 194 A HN 0.655 nan 8.150 nan 0.000 0.443 195 N N 0.119 118.913 118.700 0.156 0.000 2.336 195 N HA 0.230 4.984 4.740 0.023 0.000 0.189 195 N C 0.624 176.184 175.510 0.083 0.000 1.113 195 N CA 0.501 53.615 53.050 0.106 0.000 0.858 195 N CB -0.113 38.428 38.487 0.091 0.000 0.970 195 N HN 0.331 nan 8.380 nan 0.000 0.471 196 A N 1.743 124.637 122.820 0.123 0.000 2.591 196 A HA -0.166 4.167 4.320 0.023 0.000 0.244 196 A C -0.282 177.197 177.584 -0.175 0.000 1.031 196 A CA 0.406 52.350 52.037 -0.155 0.000 0.767 196 A CB -0.559 18.440 19.000 -0.002 0.000 0.942 196 A HN 0.629 nan 8.150 nan 0.000 0.514 197 H N 1.970 120.803 119.070 -0.395 0.000 2.604 197 H HA 0.575 5.145 4.556 0.023 0.000 0.306 197 H C -0.555 174.602 175.328 -0.285 0.000 1.075 197 H CA -0.360 55.529 56.048 -0.264 0.000 1.357 197 H CB 0.331 29.958 29.762 -0.226 0.000 1.426 197 H HN 0.515 nan 8.280 nan 0.000 0.470 198 I N 5.843 126.056 120.570 -0.595 0.000 2.389 198 I HA 0.280 4.463 4.170 0.023 0.000 0.288 198 I C -0.585 175.330 176.117 -0.337 0.000 0.999 198 I CA -0.499 60.575 61.300 -0.376 0.000 1.129 198 I CB 1.455 39.339 38.000 -0.193 0.000 1.288 198 I HN 0.704 nan 8.210 nan 0.000 0.444 199 E N 4.466 124.567 120.200 -0.166 0.000 2.393 199 E HA 0.361 4.724 4.350 0.023 0.000 0.273 199 E C -0.994 175.702 176.600 0.159 0.000 0.918 199 E CA -1.076 55.362 56.400 0.064 0.000 0.773 199 E CB 1.569 31.286 29.700 0.029 0.000 1.275 199 E HN 0.519 nan 8.360 nan 0.000 0.451 200 E N 1.347 121.743 120.200 0.326 0.000 2.652 200 E HA -0.163 4.201 4.350 0.023 0.000 0.255 200 E C -1.272 175.409 176.600 0.135 0.000 0.952 200 E CA 0.002 56.562 56.400 0.267 0.000 0.947 200 E CB 0.299 30.140 29.700 0.234 0.000 0.912 200 E HN 0.549 nan 8.360 nan 0.000 0.489 201 Y N 5.250 125.560 120.300 0.017 0.000 2.584 201 Y HA 0.193 4.757 4.550 0.023 0.000 0.351 201 Y C -0.658 175.251 175.900 0.015 0.000 1.030 201 Y CA -0.544 57.549 58.100 -0.012 0.000 1.332 201 Y CB 0.498 38.944 38.460 -0.024 0.000 1.148 201 Y HN 0.267 nan 8.280 nan 0.000 0.528 202 V N 7.669 127.469 119.914 -0.191 0.000 2.488 202 V HA 0.124 4.258 4.120 0.023 0.000 0.277 202 V C -0.292 175.764 176.094 -0.064 0.000 1.046 202 V CA -0.606 61.661 62.300 -0.054 0.000 0.986 202 V CB 1.017 32.823 31.823 -0.027 0.000 0.989 202 V HN 0.510 nan 8.190 nan 0.000 0.475 203 V N 5.583 125.563 119.914 0.111 0.000 2.318 203 V HA 0.889 5.022 4.120 0.023 0.000 0.271 203 V C 0.648 176.805 176.094 0.105 0.000 1.030 203 V CA 0.570 62.969 62.300 0.164 0.000 0.844 203 V CB 0.501 32.453 31.823 0.215 0.000 1.015 203 V HN 1.120 nan 8.190 nan 0.000 0.460 204 G N 3.459 112.309 108.800 0.083 0.000 2.428 204 G HA2 0.504 4.478 3.960 0.023 0.000 0.305 204 G HA3 0.504 4.478 3.960 0.023 0.000 0.305 204 G C -0.569 174.372 174.900 0.069 0.000 1.260 204 G CA -0.021 45.132 45.100 0.087 0.000 0.853 204 G HN 0.562 nan 8.290 nan 0.000 0.480 205 T N -0.841 113.767 114.554 0.089 0.000 2.767 205 T HA 0.463 4.827 4.350 0.023 0.000 0.288 205 T C 0.147 174.814 174.700 -0.055 0.000 0.963 205 T CA -0.639 61.457 62.100 -0.008 0.000 1.019 205 T CB 1.362 70.232 68.868 0.004 0.000 0.923 205 T HN 0.597 nan 8.240 nan 0.000 0.468 206 N N 2.589 121.191 118.700 -0.164 0.000 2.442 206 N HA 0.187 4.941 4.740 0.023 0.000 0.265 206 N C -1.431 173.859 175.510 -0.366 0.000 1.138 206 N CA -0.423 52.572 53.050 -0.092 0.000 0.956 206 N CB 0.238 38.718 38.487 -0.011 0.000 1.067 206 N HN 0.497 nan 8.380 nan 0.000 0.474 207 F N 3.485 123.472 119.950 0.062 0.000 2.500 207 F HA 0.305 4.845 4.527 0.021 0.000 0.349 207 F C -0.028 175.742 175.800 -0.051 0.000 1.127 207 F CA -0.897 57.102 58.000 -0.001 0.000 0.998 207 F CB 0.923 39.903 39.000 -0.034 0.000 1.237 207 F HN 0.345 nan 8.300 nan 0.000 0.439 208 C N 5.325 124.659 119.300 0.056 0.000 2.322 208 C HA 0.478 4.951 4.460 0.023 0.000 0.343 208 C C 0.577 175.351 174.990 -0.359 0.000 1.190 208 C CA -0.938 58.011 59.018 -0.115 0.000 1.704 208 C CB -1.413 26.294 27.740 -0.056 0.000 2.293 208 C HN 0.562 nan 8.230 nan 0.000 0.523 209 I N 4.960 125.302 120.570 -0.381 0.000 2.312 209 I HA 0.216 4.400 4.170 0.023 0.000 0.290 209 I C 0.193 175.925 176.117 -0.643 0.000 1.008 209 I CA -0.052 60.946 61.300 -0.503 0.000 1.226 209 I CB 0.418 38.150 38.000 -0.446 0.000 1.371 209 I HN 0.619 nan 8.210 nan 0.000 0.468 210 H N 6.952 125.828 119.070 -0.323 0.000 2.594 210 H HA 0.332 4.903 4.556 0.024 0.000 0.304 210 H C -0.983 174.119 175.328 -0.377 0.000 1.068 210 H CA -0.215 55.724 56.048 -0.181 0.000 1.308 210 H CB 0.568 30.388 29.762 0.097 0.000 1.409 210 H HN 0.436 nan 8.280 nan 0.000 0.460 211 Y N 1.445 121.534 120.300 -0.352 0.000 2.534 211 Y HA 0.334 4.898 4.550 0.024 0.000 0.329 211 Y C -0.343 175.411 175.900 -0.243 0.000 1.154 211 Y CA -1.096 56.722 58.100 -0.471 0.000 1.192 211 Y CB 1.733 39.539 38.460 -1.089 0.000 1.275 211 Y HN 0.458 nan 8.280 nan 0.000 0.491 212 F N 1.981 121.959 119.950 0.047 0.000 2.612 212 F HA 0.339 4.883 4.527 0.029 0.000 0.332 212 F C -1.496 174.471 175.800 0.278 0.000 1.167 212 F CA -1.164 56.932 58.000 0.160 0.000 0.970 212 F CB 0.632 39.707 39.000 0.125 0.000 1.234 212 F HN 0.447 nan 8.300 nan 0.000 0.453 213 Y N 5.100 125.380 120.300 -0.034 0.000 2.365 213 Y HA 0.416 4.980 4.550 0.024 0.000 0.340 213 Y C -0.192 175.638 175.900 -0.116 0.000 1.016 213 Y CA -0.103 58.030 58.100 0.056 0.000 1.196 213 Y CB 1.043 39.550 38.460 0.079 0.000 1.167 213 Y HN 0.501 nan 8.280 nan 0.000 0.509 214 S N 8.486 123.871 115.700 -0.526 0.000 2.410 214 S HA 0.343 4.827 4.470 0.023 0.000 0.304 214 S C -1.898 172.212 174.600 -0.817 0.000 1.095 214 S CA -1.740 56.270 58.200 -0.317 0.000 1.089 214 S CB 0.907 64.125 63.200 0.030 0.000 0.968 214 S HN 0.648 nan 8.310 nan 0.000 0.480 215 P HA -0.043 nan 4.420 nan 0.000 0.217 215 P C 1.414 178.657 177.300 -0.094 0.000 1.151 215 P CA 0.810 63.802 63.100 -0.181 0.000 0.828 215 P CB 0.048 31.755 31.700 0.011 0.000 0.788 216 L N -0.404 120.789 121.223 -0.051 0.000 1.994 216 L HA -0.150 4.203 4.340 0.023 0.000 0.208 216 L C 1.977 178.831 176.870 -0.027 0.000 1.071 216 L CA 1.776 56.611 54.840 -0.009 0.000 0.745 216 L CB -1.026 41.049 42.059 0.027 0.000 0.892 216 L HN -0.001 nan 8.230 nan 0.000 0.431 217 K N -0.266 120.100 120.400 -0.057 0.000 2.444 217 K HA -0.017 4.316 4.320 0.023 0.000 0.193 217 K C -0.083 176.481 176.600 -0.060 0.000 1.024 217 K CA 0.062 56.324 56.287 -0.042 0.000 1.077 217 K CB -0.078 32.407 32.500 -0.025 0.000 0.833 217 K HN 0.110 nan 8.250 nan 0.000 0.517 218 D N 2.706 123.027 120.400 -0.132 0.000 2.810 218 D HA -0.219 4.435 4.640 0.023 0.000 0.224 218 D C -0.884 175.424 176.300 0.014 0.000 1.222 218 D CA 1.080 55.040 54.000 -0.066 0.000 0.698 218 D CB -0.690 40.161 40.800 0.085 0.000 0.961 218 D HN 0.446 nan 8.370 nan 0.000 0.403 219 E N -0.042 120.068 120.200 -0.151 0.000 2.352 219 E HA 0.416 4.780 4.350 0.023 0.000 0.280 219 E C -1.278 175.447 176.600 0.207 0.000 0.930 219 E CA -0.985 55.472 56.400 0.096 0.000 0.765 219 E CB 1.498 31.243 29.700 0.074 0.000 1.219 219 E HN -0.015 nan 8.360 nan 0.000 0.434 220 V N 3.450 123.594 119.914 0.385 0.000 2.406 220 V HA 0.282 4.416 4.120 0.023 0.000 0.272 220 V C -0.282 176.123 176.094 0.517 0.000 1.043 220 V CA -0.241 62.355 62.300 0.493 0.000 0.915 220 V CB 1.062 33.189 31.823 0.506 0.000 0.988 220 V HN 0.612 nan 8.190 nan 0.000 0.466 221 E N 3.506 123.999 120.200 0.487 0.000 2.202 221 E HA 0.528 4.891 4.350 0.023 0.000 0.272 221 E C -1.014 175.824 176.600 0.397 0.000 0.951 221 E CA -0.986 55.719 56.400 0.510 0.000 0.813 221 E CB 2.393 32.273 29.700 0.299 0.000 1.151 221 E HN 0.453 nan 8.360 nan 0.000 0.398 222 L N 4.055 125.488 121.223 0.350 0.000 2.260 222 L HA 0.134 4.487 4.340 0.023 0.000 0.289 222 L C -0.294 176.626 176.870 0.083 0.000 1.057 222 L CA 0.148 54.911 54.840 -0.129 0.000 0.811 222 L CB 0.495 42.207 42.059 -0.580 0.000 1.184 222 L HN 0.666 nan 8.230 nan 0.000 0.429 223 L N 4.036 125.263 121.223 0.006 0.000 2.269 223 L HA 0.534 4.888 4.340 0.023 0.000 0.200 223 L C 0.977 177.724 176.870 -0.205 0.000 1.069 223 L CA 1.085 56.003 54.840 0.130 0.000 0.804 223 L CB -0.586 41.657 42.059 0.308 0.000 0.987 223 L HN 0.773 nan 8.230 nan 0.000 0.468 224 G N -1.025 107.554 108.800 -0.369 0.000 2.489 224 G HA2 0.518 4.492 3.960 0.023 0.000 0.305 224 G HA3 0.518 4.492 3.960 0.023 0.000 0.305 224 G C -1.494 173.296 174.900 -0.184 0.000 1.311 224 G CA -0.552 44.177 45.100 -0.618 0.000 0.813 224 G HN -0.113 nan 8.290 nan 0.000 0.480 225 M N 1.271 120.842 119.600 -0.048 0.000 2.365 225 M HA 0.364 4.858 4.480 0.023 0.000 0.287 225 M C -2.014 174.393 176.300 0.179 0.000 1.154 225 M CA -0.821 54.543 55.300 0.107 0.000 0.941 225 M CB 2.947 35.608 32.600 0.103 0.000 1.704 225 M HN 0.826 nan 8.290 nan 0.000 0.479 226 D N 1.920 122.454 120.400 0.224 0.000 2.552 226 D HA 0.552 5.206 4.640 0.023 0.000 0.239 226 D C -1.584 174.770 176.300 0.090 0.000 1.139 226 D CA -0.762 53.341 54.000 0.171 0.000 0.914 226 D CB 2.384 43.333 40.800 0.249 0.000 1.461 226 D HN 0.651 nan 8.370 nan 0.000 0.462 227 K N 0.400 120.818 120.400 0.031 0.000 2.207 227 K HA 0.504 4.838 4.320 0.023 0.000 0.255 227 K C -0.075 176.572 176.600 0.077 0.000 0.941 227 K CA -1.004 55.288 56.287 0.010 0.000 0.825 227 K CB 1.926 34.372 32.500 -0.089 0.000 1.119 227 K HN 0.113 nan 8.250 nan 0.000 0.430 228 R N 1.697 122.270 120.500 0.120 0.000 2.679 228 R HA 0.021 4.375 4.340 0.023 0.000 0.268 228 R C -0.749 175.678 176.300 0.212 0.000 1.044 228 R CA -0.174 56.023 56.100 0.162 0.000 1.105 228 R CB -0.260 30.139 30.300 0.165 0.000 0.989 228 R HN 0.674 nan 8.270 nan 0.000 0.447 229 Y N 1.413 121.734 120.300 0.034 0.000 2.376 229 Y HA 0.286 4.851 4.550 0.024 0.000 0.326 229 Y C -0.563 175.343 175.900 0.010 0.000 0.970 229 Y CA -0.914 57.194 58.100 0.014 0.000 1.248 229 Y CB 0.893 39.361 38.460 0.012 0.000 1.117 229 Y HN 0.560 nan 8.280 nan 0.000 0.476 230 E N 2.238 122.376 120.200 -0.102 0.000 2.227 230 E HA 0.560 4.924 4.350 0.023 0.000 0.268 230 E C -1.134 175.309 176.600 -0.262 0.000 0.907 230 E CA -0.916 55.401 56.400 -0.138 0.000 0.786 230 E CB 2.072 31.746 29.700 -0.044 0.000 1.191 230 E HN 0.399 nan 8.360 nan 0.000 0.411 231 S N 1.051 116.620 115.700 -0.219 0.000 2.500 231 S HA 0.184 4.668 4.470 0.023 0.000 0.301 231 S C 0.171 174.659 174.600 -0.187 0.000 1.092 231 S CA -0.760 57.310 58.200 -0.218 0.000 1.030 231 S CB 0.570 63.662 63.200 -0.180 0.000 1.031 231 S HN 0.645 nan 8.310 nan 0.000 0.483 232 N N 4.127 122.707 118.700 -0.201 0.000 2.336 232 N HA -0.020 4.734 4.740 0.023 0.000 0.189 232 N C 1.288 176.656 175.510 -0.238 0.000 1.113 232 N CA 0.107 53.042 53.050 -0.191 0.000 0.858 232 N CB -0.433 37.975 38.487 -0.132 0.000 0.970 232 N HN 0.527 nan 8.380 nan 0.000 0.471 233 I N 1.580 121.935 120.570 -0.359 0.000 2.145 233 I HA -0.274 3.910 4.170 0.023 0.000 0.244 233 I C 1.013 177.000 176.117 -0.216 0.000 1.075 233 I CA 1.721 62.791 61.300 -0.384 0.000 1.332 233 I CB -0.364 37.198 38.000 -0.730 0.000 1.033 233 I HN 0.061 nan 8.210 nan 0.000 0.410 234 D N -0.131 120.148 120.400 -0.202 0.000 2.317 234 D HA -0.012 4.641 4.640 0.023 0.000 0.211 234 D C 2.085 178.326 176.300 -0.098 0.000 0.966 234 D CA 1.155 55.087 54.000 -0.114 0.000 0.876 234 D CB -0.125 40.613 40.800 -0.103 0.000 0.927 234 D HN 0.568 nan 8.370 nan 0.000 0.519 235 G N 0.774 109.488 108.800 -0.143 0.000 2.492 235 G HA2 -0.121 3.852 3.960 0.023 0.000 0.214 235 G HA3 -0.121 3.852 3.960 0.023 0.000 0.214 235 G C 1.561 176.418 174.900 -0.072 0.000 1.147 235 G CA -0.010 45.032 45.100 -0.096 0.000 0.809 235 G HN 0.182 nan 8.290 nan 0.000 0.533 236 L N 1.993 123.161 121.223 -0.092 0.000 1.994 236 L HA -0.052 4.302 4.340 0.023 0.000 0.208 236 L C 2.784 179.625 176.870 -0.048 0.000 1.071 236 L CA 2.350 57.147 54.840 -0.073 0.000 0.745 236 L CB -0.752 41.250 42.059 -0.095 0.000 0.892 236 L HN 0.210 nan 8.230 nan 0.000 0.431 237 V N -2.491 117.397 119.914 -0.045 0.000 3.444 237 V HA -0.034 4.099 4.120 0.023 0.000 0.271 237 V C 2.366 178.456 176.094 -0.007 0.000 1.188 237 V CA 1.299 63.588 62.300 -0.019 0.000 1.168 237 V CB -1.228 30.591 31.823 -0.006 0.000 0.810 237 V HN 0.535 nan 8.190 nan 0.000 0.500 238 R N -0.007 120.487 120.500 -0.010 0.000 2.297 238 R HA 0.364 4.718 4.340 0.023 0.000 0.197 238 R C 0.461 176.759 176.300 -0.004 0.000 0.943 238 R CA -0.074 56.026 56.100 0.001 0.000 1.038 238 R CB 0.058 30.364 30.300 0.009 0.000 0.957 238 R HN 0.538 nan 8.270 nan 0.000 0.484 239 I N 2.991 123.554 120.570 -0.012 0.000 2.441 239 I HA 0.184 4.368 4.170 0.023 0.000 0.287 239 I C -2.053 174.060 176.117 -0.008 0.000 1.049 239 I CA -2.311 58.982 61.300 -0.011 0.000 1.381 239 I CB 1.139 39.128 38.000 -0.017 0.000 1.409 239 I HN -0.162 nan 8.210 nan 0.000 0.523 240 P HA -0.054 nan 4.420 nan 0.000 0.265 240 P C 0.390 177.686 177.300 -0.006 0.000 1.187 240 P CA 0.115 63.212 63.100 -0.004 0.000 0.766 240 P CB 0.757 32.455 31.700 -0.003 0.000 0.820 241 A N 4.410 127.227 122.820 -0.005 0.000 1.892 241 A HA -0.285 4.049 4.320 0.023 0.000 0.218 241 A C 1.923 179.503 177.584 -0.007 0.000 1.188 241 A CA 1.882 53.915 52.037 -0.006 0.000 0.631 241 A CB -1.046 17.951 19.000 -0.005 0.000 0.822 241 A HN 0.547 nan 8.150 nan 0.000 0.447 242 K N -0.437 119.960 120.400 -0.006 0.000 2.020 242 K HA -0.193 4.140 4.320 0.023 0.000 0.212 242 K C 1.671 178.267 176.600 -0.008 0.000 1.050 242 K CA 1.740 58.023 56.287 -0.006 0.000 0.929 242 K CB -0.340 32.157 32.500 -0.005 0.000 0.714 242 K HN 0.531 nan 8.250 nan 0.000 0.443 243 D N 0.548 120.944 120.400 -0.008 0.000 2.144 243 D HA -0.145 4.508 4.640 0.023 0.000 0.200 243 D C 2.023 178.316 176.300 -0.012 0.000 0.978 243 D CA 1.050 55.045 54.000 -0.009 0.000 0.833 243 D CB -0.011 40.784 40.800 -0.009 0.000 0.961 243 D HN 0.316 nan 8.370 nan 0.000 0.470 244 Q N 0.306 120.098 119.800 -0.013 0.000 2.084 244 Q HA -0.090 4.264 4.340 0.023 0.000 0.202 244 Q C 2.559 178.550 176.000 -0.015 0.000 0.978 244 Q CA 0.747 56.541 55.803 -0.015 0.000 0.844 244 Q CB -0.052 28.676 28.738 -0.016 0.000 0.898 244 Q HN 0.330 nan 8.270 nan 0.000 0.426 245 L N 0.349 121.564 121.223 -0.013 0.000 2.131 245 L HA -0.181 4.172 4.340 0.023 0.000 0.210 245 L C 1.709 178.571 176.870 -0.013 0.000 1.092 245 L CA 1.089 55.922 54.840 -0.013 0.000 0.759 245 L CB -0.339 41.714 42.059 -0.011 0.000 0.903 245 L HN 0.234 nan 8.230 nan 0.000 0.435 246 E N -0.344 119.849 120.200 -0.012 0.000 2.511 246 E HA 0.029 4.393 4.350 0.023 0.000 0.196 246 E C 0.321 176.913 176.600 -0.014 0.000 1.066 246 E CA 0.138 56.531 56.400 -0.012 0.000 0.871 246 E CB 0.152 29.846 29.700 -0.010 0.000 0.863 246 E HN 0.442 nan 8.360 nan 0.000 0.520 247 M N 0.432 120.023 119.600 -0.015 0.000 2.537 247 M HA 0.281 4.775 4.480 0.023 0.000 0.324 247 M C -0.330 175.959 176.300 -0.019 0.000 1.187 247 M CA -0.709 54.581 55.300 -0.017 0.000 0.993 247 M CB 1.446 34.035 32.600 -0.019 0.000 1.666 247 M HN -0.253 nan 8.290 nan 0.000 0.461 248 N N 3.081 121.769 118.700 -0.020 0.000 2.816 248 N HA 0.504 5.258 4.740 0.023 0.000 0.236 248 N C -1.599 173.898 175.510 -0.022 0.000 1.076 248 N CA -0.024 53.013 53.050 -0.022 0.000 0.902 248 N CB 1.134 39.608 38.487 -0.022 0.000 1.149 248 N HN 0.627 nan 8.380 nan 0.000 0.506 249 I N 1.087 121.644 120.570 -0.022 0.000 2.619 249 I HA 0.347 4.531 4.170 0.023 0.000 0.292 249 I C -1.155 174.952 176.117 -0.017 0.000 1.100 249 I CA -0.805 60.482 61.300 -0.022 0.000 1.043 249 I CB 1.861 39.845 38.000 -0.027 0.000 1.239 249 I HN 0.167 nan 8.210 nan 0.000 0.420 250 N N 8.043 126.737 118.700 -0.010 0.000 2.430 250 N HA 0.460 5.214 4.740 0.023 0.000 0.292 250 N C -2.621 172.895 175.510 0.010 0.000 1.051 250 N CA -1.256 51.803 53.050 0.015 0.000 0.917 250 N CB 1.063 39.569 38.487 0.032 0.000 1.164 250 N HN 0.357 nan 8.380 nan 0.000 0.484 251 P HA 0.003 nan 4.420 nan 0.000 0.264 251 P C -0.891 176.390 177.300 -0.032 0.000 1.193 251 P CA 0.024 63.084 63.100 -0.067 0.000 0.763 251 P CB 0.660 32.360 31.700 -0.001 0.000 0.810 252 S N 2.053 117.641 115.700 -0.187 0.000 2.638 252 S HA 0.578 5.062 4.470 0.023 0.000 0.302 252 S C -0.767 173.598 174.600 -0.392 0.000 1.096 252 S CA -0.618 57.528 58.200 -0.090 0.000 0.953 252 S CB 1.218 64.406 63.200 -0.019 0.000 1.107 252 S HN 0.389 nan 8.310 nan 0.000 0.503 253 Y N -0.069 120.137 120.300 -0.157 0.000 2.517 253 Y HA 0.363 4.927 4.550 0.022 0.000 0.330 253 Y C -0.490 175.280 175.900 -0.217 0.000 0.917 253 Y CA -0.789 57.159 58.100 -0.253 0.000 1.131 253 Y CB 0.553 38.715 38.460 -0.496 0.000 1.175 253 Y HN 0.433 nan 8.280 nan 0.000 0.620 254 V N 2.392 122.280 119.914 -0.044 0.000 2.455 254 V HA 0.035 4.169 4.120 0.023 0.000 0.273 254 V C 0.487 176.574 176.094 -0.012 0.000 1.045 254 V CA -0.603 61.689 62.300 -0.013 0.000 0.976 254 V CB 0.707 32.523 31.823 -0.010 0.000 0.993 254 V HN 0.306 nan 8.190 nan 0.000 0.475 255 I N 5.910 126.497 120.570 0.028 0.000 2.662 255 I HA 0.089 4.273 4.170 0.023 0.000 0.285 255 I C 1.360 177.501 176.117 0.040 0.000 1.161 255 I CA 1.163 62.494 61.300 0.051 0.000 1.415 255 I CB 1.260 39.314 38.000 0.090 0.000 1.385 255 I HN 0.884 nan 8.210 nan 0.000 0.552 256 T N 2.597 117.169 114.554 0.031 0.000 2.975 256 T HA 0.633 4.997 4.350 0.023 0.000 0.261 256 T C 0.497 175.253 174.700 0.093 0.000 0.984 256 T CA 0.151 62.269 62.100 0.030 0.000 0.911 256 T CB 0.040 68.879 68.868 -0.048 0.000 1.127 256 T HN 0.830 nan 8.240 nan 0.000 0.514 257 G N 0.365 109.254 108.800 0.148 0.000 2.428 257 G HA2 0.516 4.490 3.960 0.023 0.000 0.304 257 G HA3 0.516 4.490 3.960 0.023 0.000 0.304 257 G C -2.390 172.626 174.900 0.192 0.000 1.303 257 G CA -0.952 44.261 45.100 0.189 0.000 0.825 257 G HN 0.247 nan 8.290 nan 0.000 0.484 258 N N -0.947 117.831 118.700 0.129 0.000 2.396 258 N HA 0.591 5.345 4.740 0.023 0.000 0.275 258 N C -1.544 173.969 175.510 0.006 0.000 1.218 258 N CA -0.544 52.562 53.050 0.094 0.000 0.812 258 N CB 2.864 41.411 38.487 0.101 0.000 1.592 258 N HN 0.409 nan 8.380 nan 0.000 0.480 259 I N 1.457 122.018 120.570 -0.015 0.000 2.582 259 I HA 0.351 4.534 4.170 0.023 0.000 0.292 259 I C -2.420 173.686 176.117 -0.020 0.000 1.066 259 I CA -2.139 59.115 61.300 -0.077 0.000 1.053 259 I CB 2.975 40.876 38.000 -0.166 0.000 1.241 259 I HN 0.190 nan 8.210 nan 0.000 0.421 260 P HA 0.240 nan 4.420 nan 0.000 0.275 260 P C -0.937 176.362 177.300 -0.000 0.000 1.228 260 P CA -0.152 62.955 63.100 0.012 0.000 0.786 260 P CB 2.006 33.706 31.700 0.001 0.000 0.927 261 V N 2.684 122.621 119.914 0.039 0.000 3.178 261 V HA 0.554 4.688 4.120 0.023 0.000 0.302 261 V C -1.136 175.064 176.094 0.176 0.000 1.262 261 V CA -0.855 61.486 62.300 0.068 0.000 1.030 261 V CB 2.596 34.414 31.823 -0.008 0.000 1.074 261 V HN 0.466 nan 8.190 nan 0.000 0.438 262 V N 3.001 123.051 119.914 0.227 0.000 2.823 262 V HA 0.703 4.836 4.120 0.023 0.000 0.312 262 V C -0.286 176.021 176.094 0.355 0.000 1.072 262 V CA -0.742 61.733 62.300 0.291 0.000 0.937 262 V CB 1.663 33.522 31.823 0.060 0.000 1.013 262 V HN 0.897 nan 8.190 nan 0.000 0.430 263 I N 2.157 122.850 120.570 0.205 0.000 2.886 263 I HA 0.439 4.622 4.170 0.023 0.000 0.299 263 I C 0.955 177.063 176.117 -0.015 0.000 1.044 263 I CA -0.794 60.417 61.300 -0.149 0.000 1.310 263 I CB 1.026 38.671 38.000 -0.591 0.000 1.441 263 I HN 0.913 nan 8.210 nan 0.000 0.578 264 R N 4.151 124.615 120.500 -0.061 0.000 2.484 264 R HA -0.068 4.285 4.340 0.023 0.000 0.293 264 R C 1.060 177.349 176.300 -0.017 0.000 1.023 264 R CA 0.340 56.433 56.100 -0.011 0.000 1.037 264 R CB 0.489 30.782 30.300 -0.012 0.000 0.951 264 R HN 0.742 nan 8.270 nan 0.000 0.418 265 E N 2.047 122.259 120.200 0.020 0.000 2.110 265 E HA -0.196 4.168 4.350 0.023 0.000 0.193 265 E C 1.210 177.826 176.600 0.026 0.000 0.988 265 E CA 1.707 58.132 56.400 0.041 0.000 0.804 265 E CB 0.093 29.822 29.700 0.048 0.000 0.745 265 E HN 0.816 nan 8.360 nan 0.000 0.458 266 S N -0.008 115.700 115.700 0.013 0.000 2.571 266 S HA -0.088 4.395 4.470 0.023 0.000 0.245 266 S C 1.592 176.193 174.600 0.001 0.000 0.976 266 S CA 0.570 58.777 58.200 0.012 0.000 0.954 266 S CB -0.227 62.979 63.200 0.009 0.000 0.756 266 S HN 0.304 nan 8.310 nan 0.000 0.535 267 L N -0.065 121.142 121.223 -0.028 0.000 2.640 267 L HA 0.348 4.702 4.340 0.023 0.000 0.230 267 L C 1.762 178.599 176.870 -0.055 0.000 1.123 267 L CA -0.016 54.789 54.840 -0.059 0.000 0.900 267 L CB -0.233 41.746 42.059 -0.133 0.000 1.146 267 L HN 0.278 nan 8.230 nan 0.000 0.484 268 L N 0.476 121.695 121.223 -0.007 0.000 2.093 268 L HA -0.090 4.263 4.340 0.023 0.000 0.208 268 L C -0.231 176.766 176.870 0.211 0.000 1.085 268 L CA 1.196 56.069 54.840 0.055 0.000 0.755 268 L CB -1.528 40.621 42.059 0.151 0.000 0.904 268 L HN 0.215 nan 8.230 nan 0.000 0.435 269 P HA -0.230 nan 4.420 nan 0.000 0.215 269 P C 1.545 178.927 177.300 0.136 0.000 1.153 269 P CA 1.361 64.554 63.100 0.155 0.000 0.853 269 P CB 0.028 31.774 31.700 0.078 0.000 0.788 270 Q N -0.256 119.587 119.800 0.072 0.000 2.046 270 Q HA -0.118 4.236 4.340 0.023 0.000 0.200 270 Q C 1.975 178.009 176.000 0.057 0.000 0.975 270 Q CA 1.516 57.348 55.803 0.048 0.000 0.836 270 Q CB -0.498 28.245 28.738 0.008 0.000 0.896 270 Q HN -0.005 nan 8.270 nan 0.000 0.428 271 V N 0.546 120.466 119.914 0.011 0.000 2.332 271 V HA -0.267 3.867 4.120 0.023 0.000 0.248 271 V C 1.980 178.125 176.094 0.084 0.000 1.055 271 V CA 1.906 64.186 62.300 -0.033 0.000 1.038 271 V CB -0.657 31.005 31.823 -0.268 0.000 0.651 271 V HN 0.347 nan 8.190 nan 0.000 0.450 272 F N 0.094 120.122 119.950 0.129 0.000 2.163 272 F HA -0.109 4.430 4.527 0.021 0.000 0.297 272 F C 2.500 178.368 175.800 0.113 0.000 1.094 272 F CA 1.669 59.774 58.000 0.176 0.000 1.290 272 F CB -0.246 38.819 39.000 0.109 0.000 1.017 272 F HN 0.122 nan 8.300 nan 0.000 0.483 273 E N 0.534 120.882 120.200 0.245 0.000 2.118 273 E HA -0.247 4.117 4.350 0.023 0.000 0.195 273 E C 2.053 178.692 176.600 0.065 0.000 0.992 273 E CA 1.634 58.110 56.400 0.126 0.000 0.804 273 E CB -0.295 29.456 29.700 0.085 0.000 0.741 273 E HN 0.360 nan 8.360 nan 0.000 0.458 274 M N -1.129 118.505 119.600 0.056 0.000 2.175 274 M HA -0.036 4.458 4.480 0.023 0.000 0.264 274 M C 2.236 178.467 176.300 -0.116 0.000 1.063 274 M CA 1.619 56.915 55.300 -0.008 0.000 1.119 274 M CB -0.299 32.321 32.600 0.033 0.000 1.377 274 M HN 0.272 nan 8.290 nan 0.000 0.415 275 G N -0.056 108.619 108.800 -0.208 0.000 2.403 275 G HA2 -0.176 3.798 3.960 0.023 0.000 0.216 275 G HA3 -0.176 3.798 3.960 0.023 0.000 0.216 275 G C 1.014 175.870 174.900 -0.074 0.000 1.154 275 G CA 0.767 45.628 45.100 -0.398 0.000 0.784 275 G HN 0.314 nan 8.290 nan 0.000 0.538 276 D N 0.996 121.415 120.400 0.032 0.000 2.087 276 D HA -0.074 4.580 4.640 0.023 0.000 0.192 276 D C 2.467 178.729 176.300 -0.063 0.000 0.993 276 D CA 0.949 54.969 54.000 0.033 0.000 0.828 276 D CB -0.206 40.643 40.800 0.081 0.000 0.968 276 D HN 0.257 nan 8.370 nan 0.000 0.448 277 K N 0.193 120.556 120.400 -0.063 0.000 2.020 277 K HA -0.163 4.171 4.320 0.023 0.000 0.212 277 K C 2.252 178.758 176.600 -0.156 0.000 1.050 277 K CA 0.673 56.906 56.287 -0.090 0.000 0.929 277 K CB -0.429 32.033 32.500 -0.062 0.000 0.714 277 K HN 0.054 nan 8.250 nan 0.000 0.443 278 L N 1.107 122.210 121.223 -0.200 0.000 1.989 278 L HA -0.217 4.136 4.340 0.023 0.000 0.211 278 L C 2.177 178.809 176.870 -0.397 0.000 1.071 278 L CA 1.470 56.131 54.840 -0.298 0.000 0.749 278 L CB -0.348 41.483 42.059 -0.379 0.000 0.890 278 L HN -0.066 nan 8.230 nan 0.000 0.431 279 V N 0.082 119.732 119.914 -0.440 0.000 2.332 279 V HA -0.328 3.805 4.120 0.023 0.000 0.248 279 V C 2.748 178.601 176.094 -0.401 0.000 1.055 279 V CA 1.805 63.805 62.300 -0.500 0.000 1.038 279 V CB -1.119 30.443 31.823 -0.436 0.000 0.651 279 V HN 0.650 nan 8.190 nan 0.000 0.450 280 A N -0.574 122.082 122.820 -0.272 0.000 2.015 280 A HA -0.191 4.142 4.320 0.023 0.000 0.219 280 A C 2.187 179.646 177.584 -0.208 0.000 1.163 280 A CA 2.004 53.915 52.037 -0.210 0.000 0.646 280 A CB -0.331 18.590 19.000 -0.131 0.000 0.806 280 A HN 0.466 nan 8.150 nan 0.000 0.448 281 K N -0.104 120.163 120.400 -0.222 0.000 2.166 281 K HA 0.289 4.623 4.320 0.023 0.000 0.201 281 K C 1.887 178.314 176.600 -0.288 0.000 1.052 281 K CA 1.162 57.324 56.287 -0.209 0.000 0.969 281 K CB -0.455 31.947 32.500 -0.165 0.000 0.761 281 K HN 0.233 nan 8.250 nan 0.000 0.459 282 A N 1.051 123.655 122.820 -0.359 0.000 2.019 282 A HA -0.152 4.182 4.320 0.023 0.000 0.219 282 A C 1.822 179.156 177.584 -0.418 0.000 1.164 282 A CA 1.550 53.314 52.037 -0.455 0.000 0.644 282 A CB -0.395 18.314 19.000 -0.486 0.000 0.805 282 A HN 0.328 nan 8.150 nan 0.000 0.449 283 K N -0.162 120.027 120.400 -0.351 0.000 2.063 283 K HA -0.180 4.153 4.320 0.023 0.000 0.208 283 K C 1.930 178.387 176.600 -0.238 0.000 1.048 283 K CA 1.790 57.906 56.287 -0.285 0.000 0.928 283 K CB -0.178 32.173 32.500 -0.248 0.000 0.713 283 K HN 0.688 nan 8.250 nan 0.000 0.442 284 E N 0.612 120.679 120.200 -0.222 0.000 2.072 284 E HA -0.113 4.251 4.350 0.023 0.000 0.190 284 E C 2.086 178.564 176.600 -0.204 0.000 0.982 284 E CA 0.857 57.152 56.400 -0.175 0.000 0.803 284 E CB -0.019 29.598 29.700 -0.138 0.000 0.755 284 E HN 0.235 nan 8.360 nan 0.000 0.453 285 L N 0.447 121.486 121.223 -0.308 0.000 2.162 285 L HA 0.025 4.379 4.340 0.023 0.000 0.205 285 L C 0.753 177.313 176.870 -0.516 0.000 1.086 285 L CA 0.502 55.102 54.840 -0.401 0.000 0.778 285 L CB 0.311 41.994 42.059 -0.626 0.000 0.928 285 L HN -0.046 nan 8.230 nan 0.000 0.446 286 V N -0.790 118.776 119.914 -0.580 0.000 2.564 286 V HA 0.303 4.436 4.120 0.023 0.000 0.259 286 V C -2.635 173.259 176.094 -0.333 0.000 0.936 286 V CA -1.434 60.564 62.300 -0.503 0.000 0.867 286 V CB 0.475 31.829 31.823 -0.781 0.000 1.076 286 V HN -0.046 nan 8.190 nan 0.000 0.476 287 P HA 0.228 nan 4.420 nan 0.000 0.271 287 P C -1.670 175.538 177.300 -0.153 0.000 1.216 287 P CA -1.172 61.819 63.100 -0.182 0.000 0.776 287 P CB 0.485 32.105 31.700 -0.133 0.000 0.881 288 P HA 0.034 nan 4.420 nan 0.000 0.237 288 P C 0.665 177.838 177.300 -0.211 0.000 1.178 288 P CA 0.950 63.961 63.100 -0.147 0.000 0.766 288 P CB -0.065 31.570 31.700 -0.107 0.000 0.876 289 G N 0.072 108.717 108.800 -0.259 0.000 2.384 289 G HA2 -0.138 3.836 3.960 0.023 0.000 0.200 289 G HA3 -0.138 3.836 3.960 0.023 0.000 0.200 289 G C -0.730 173.967 174.900 -0.338 0.000 1.205 289 G CA -0.678 44.216 45.100 -0.344 0.000 1.116 289 G HN -0.003 nan 8.290 nan 0.000 0.547 290 M N 1.022 120.371 119.600 -0.419 0.000 2.194 290 M HA 0.354 4.847 4.480 0.023 0.000 0.347 290 M C -0.227 175.957 176.300 -0.194 0.000 1.439 290 M CA 0.120 55.204 55.300 -0.360 0.000 1.131 290 M CB 0.155 32.400 32.600 -0.592 0.000 1.733 290 M HN 0.381 nan 8.290 nan 0.000 0.467 291 I N 3.163 123.647 120.570 -0.144 0.000 2.355 291 I HA 0.518 4.701 4.170 0.023 0.000 0.288 291 I C 0.910 176.862 176.117 -0.275 0.000 0.999 291 I CA 0.100 61.307 61.300 -0.154 0.000 1.163 291 I CB 0.427 38.261 38.000 -0.277 0.000 1.316 291 I HN 0.927 nan 8.210 nan 0.000 0.454 292 G N 9.306 117.868 108.800 -0.396 0.000 2.520 292 G HA2 -0.141 3.832 3.960 0.023 0.000 0.248 292 G HA3 -0.141 3.832 3.960 0.023 0.000 0.248 292 G C -2.842 171.773 174.900 -0.474 0.000 1.161 292 G CA -0.702 43.916 45.100 -0.803 0.000 0.946 292 G HN 0.425 nan 8.290 nan 0.000 0.565 293 P HA 0.576 nan 4.420 nan 0.000 0.281 293 P C -0.797 176.699 177.300 0.327 0.000 1.252 293 P CA 0.237 63.495 63.100 0.263 0.000 0.778 293 P CB 0.560 32.496 31.700 0.393 0.000 0.895 294 F N 1.303 121.383 119.950 0.216 0.000 2.645 294 F HA 0.675 5.217 4.527 0.025 0.000 0.310 294 F C -1.811 174.149 175.800 0.267 0.000 1.102 294 F CA -1.260 56.850 58.000 0.184 0.000 0.952 294 F CB 0.803 39.845 39.000 0.070 0.000 1.326 294 F HN 0.429 nan 8.300 nan 0.000 0.456 295 C N 3.621 123.143 119.300 0.370 0.000 2.441 295 C HA 0.762 5.236 4.460 0.023 0.000 0.318 295 C C -0.893 174.223 174.990 0.210 0.000 1.222 295 C CA -0.767 58.368 59.018 0.195 0.000 1.474 295 C CB 0.709 28.524 27.740 0.125 0.000 2.125 295 C HN 0.878 nan 8.230 nan 0.000 0.479 296 L N 6.109 127.446 121.223 0.189 0.000 2.262 296 L HA 0.396 4.749 4.340 0.023 0.000 0.288 296 L C 0.020 176.838 176.870 -0.086 0.000 1.035 296 L CA 0.064 54.954 54.840 0.084 0.000 0.820 296 L CB 1.043 43.212 42.059 0.183 0.000 1.204 296 L HN 0.697 nan 8.230 nan 0.000 0.424 297 Q N 3.023 122.673 119.800 -0.249 0.000 2.423 297 Q HA 0.244 4.597 4.340 0.023 0.000 0.235 297 Q C -0.079 175.533 176.000 -0.648 0.000 1.100 297 Q CA -0.281 55.249 55.803 -0.455 0.000 0.908 297 Q CB 1.064 29.402 28.738 -0.667 0.000 1.312 297 Q HN 0.716 nan 8.270 nan 0.000 0.497 298 S N 2.289 117.893 115.700 -0.161 0.000 2.726 298 S HA 0.797 5.281 4.470 0.023 0.000 0.308 298 S C -0.532 174.242 174.600 0.291 0.000 1.115 298 S CA -0.891 57.336 58.200 0.045 0.000 0.965 298 S CB 1.280 64.522 63.200 0.070 0.000 1.145 298 S HN 0.470 nan 8.310 nan 0.000 0.532 299 L N 0.459 121.852 121.223 0.284 0.000 2.410 299 L HA 0.494 4.848 4.340 0.023 0.000 0.270 299 L C -0.996 176.000 176.870 0.211 0.000 0.983 299 L CA -0.724 54.266 54.840 0.250 0.000 0.822 299 L CB 2.095 44.262 42.059 0.181 0.000 1.285 299 L HN 0.946 nan 8.230 nan 0.000 0.409 300 C N 4.104 123.557 119.300 0.256 0.000 2.256 300 C HA 0.393 4.866 4.460 0.023 0.000 0.333 300 C C 0.501 175.581 174.990 0.151 0.000 1.183 300 C CA -1.038 58.108 59.018 0.214 0.000 1.692 300 C CB -0.971 26.957 27.740 0.314 0.000 2.274 300 C HN 0.888 nan 8.230 nan 0.000 0.509 301 N N 3.357 122.123 118.700 0.110 0.000 2.294 301 N HA 0.083 4.836 4.740 0.023 0.000 0.248 301 N C 0.848 176.408 175.510 0.083 0.000 1.300 301 N CA -0.009 53.096 53.050 0.091 0.000 0.925 301 N CB 0.255 38.789 38.487 0.078 0.000 1.188 301 N HN 0.749 nan 8.380 nan 0.000 0.512 302 E N -1.815 118.429 120.200 0.072 0.000 2.418 302 E HA -0.070 4.293 4.350 0.023 0.000 0.197 302 E C -0.035 176.597 176.600 0.053 0.000 1.026 302 E CA 0.526 56.964 56.400 0.064 0.000 0.862 302 E CB -0.402 29.332 29.700 0.057 0.000 0.799 302 E HN 0.444 nan 8.360 nan 0.000 0.518 303 N N 1.168 119.898 118.700 0.050 0.000 2.322 303 N HA 0.129 4.882 4.740 0.023 0.000 0.216 303 N C -0.083 175.450 175.510 0.037 0.000 1.144 303 N CA 0.123 53.197 53.050 0.040 0.000 0.830 303 N CB 0.345 38.855 38.487 0.037 0.000 1.034 303 N HN 0.202 nan 8.380 nan 0.000 0.484 304 L N 0.072 121.321 121.223 0.043 0.000 3.737 304 L HA -0.274 4.080 4.340 0.023 0.000 0.418 304 L C -0.593 176.292 176.870 0.025 0.000 1.216 304 L CA 0.969 55.830 54.840 0.033 0.000 0.915 304 L CB -1.711 40.360 42.059 0.021 0.000 1.834 304 L HN 0.188 nan 8.230 nan 0.000 0.943 305 E N 0.391 120.614 120.200 0.038 0.000 2.166 305 E HA 0.610 4.974 4.350 0.023 0.000 0.275 305 E C -0.323 176.306 176.600 0.048 0.000 0.941 305 E CA -0.771 55.651 56.400 0.035 0.000 0.784 305 E CB 1.789 31.512 29.700 0.038 0.000 1.115 305 E HN 0.164 nan 8.360 nan 0.000 0.399 306 L N 3.271 124.516 121.223 0.037 0.000 2.265 306 L HA 0.322 4.675 4.340 0.023 0.000 0.288 306 L C -0.742 176.166 176.870 0.062 0.000 1.058 306 L CA -0.759 54.114 54.840 0.055 0.000 0.809 306 L CB 0.978 43.050 42.059 0.023 0.000 1.179 306 L HN 0.271 nan 8.230 nan 0.000 0.429 307 V N 4.678 124.647 119.914 0.091 0.000 2.384 307 V HA 0.286 4.419 4.120 0.023 0.000 0.287 307 V C 0.051 176.208 176.094 0.104 0.000 1.020 307 V CA -0.727 61.627 62.300 0.089 0.000 0.850 307 V CB 1.927 33.809 31.823 0.099 0.000 0.987 307 V HN 0.376 nan 8.190 nan 0.000 0.436 308 V N 6.511 126.457 119.914 0.053 0.000 2.408 308 V HA 0.178 4.312 4.120 0.023 0.000 0.267 308 V C 0.686 176.789 176.094 0.015 0.000 1.047 308 V CA -0.081 62.206 62.300 -0.022 0.000 0.937 308 V CB 0.397 32.196 31.823 -0.039 0.000 0.999 308 V HN 0.922 nan 8.190 nan 0.000 0.472 309 F N 1.869 121.833 119.950 0.023 0.000 2.721 309 F HA 0.691 5.231 4.527 0.023 0.000 0.301 309 F C 0.417 176.229 175.800 0.020 0.000 1.096 309 F CA -0.310 57.698 58.000 0.013 0.000 1.308 309 F CB 0.264 39.256 39.000 -0.014 0.000 1.086 309 F HN 0.492 nan 8.300 nan 0.000 0.587 310 E N 1.075 121.012 120.200 -0.438 0.000 2.409 310 E HA 0.582 4.945 4.350 0.023 0.000 0.280 310 E C -1.260 175.207 176.600 -0.223 0.000 1.079 310 E CA -0.685 55.570 56.400 -0.242 0.000 0.840 310 E CB 1.719 31.316 29.700 -0.172 0.000 1.309 310 E HN 0.316 nan 8.360 nan 0.000 0.447 311 M N -0.182 119.374 119.600 -0.073 0.000 2.520 311 M HA 0.782 5.276 4.480 0.023 0.000 0.280 311 M C -1.496 174.841 176.300 0.061 0.000 1.232 311 M CA -0.500 54.797 55.300 -0.004 0.000 0.892 311 M CB 2.410 35.019 32.600 0.015 0.000 1.728 311 M HN 0.206 nan 8.290 nan 0.000 0.475 312 S N 1.030 116.804 115.700 0.124 0.000 2.503 312 S HA 0.820 5.304 4.470 0.023 0.000 0.301 312 S C 0.286 175.003 174.600 0.196 0.000 1.087 312 S CA -0.341 57.955 58.200 0.160 0.000 1.042 312 S CB 1.847 65.169 63.200 0.204 0.000 1.043 312 S HN 0.850 nan 8.310 nan 0.000 0.489 313 A N 1.719 124.630 122.820 0.151 0.000 2.288 313 A HA 0.284 4.618 4.320 0.023 0.000 0.216 313 A C 0.920 178.595 177.584 0.152 0.000 1.199 313 A CA 0.034 52.144 52.037 0.122 0.000 0.891 313 A CB 0.042 19.072 19.000 0.049 0.000 0.923 313 A HN 0.736 nan 8.150 nan 0.000 0.500 314 R N -1.430 119.176 120.500 0.177 0.000 2.917 314 R HA 0.693 5.047 4.340 0.023 0.000 0.220 314 R C -0.074 176.388 176.300 0.271 0.000 1.485 314 R CA -0.596 55.625 56.100 0.201 0.000 1.037 314 R CB -0.527 29.874 30.300 0.168 0.000 1.929 314 R HN 0.004 nan 8.270 nan 0.000 0.526 315 V N 1.223 121.315 119.914 0.297 0.000 2.614 315 V HA 0.161 4.295 4.120 0.023 0.000 0.291 315 V C -0.443 175.893 176.094 0.403 0.000 1.049 315 V CA -0.124 62.378 62.300 0.337 0.000 1.038 315 V CB 1.018 33.029 31.823 0.313 0.000 0.980 315 V HN 0.703 nan 8.190 nan 0.000 0.481 316 D N 4.100 124.733 120.400 0.387 0.000 2.193 316 D HA 0.298 4.952 4.640 0.023 0.000 0.249 316 D C 1.067 177.503 176.300 0.228 0.000 1.034 316 D CA 0.238 54.473 54.000 0.392 0.000 0.902 316 D CB 2.258 43.312 40.800 0.424 0.000 1.182 316 D HN 0.655 nan 8.370 nan 0.000 0.436 317 G N 2.141 110.994 108.800 0.089 0.000 2.462 317 G HA2 -0.229 3.745 3.960 0.023 0.000 0.220 317 G HA3 -0.229 3.745 3.960 0.023 0.000 0.220 317 G C 1.321 176.202 174.900 -0.031 0.000 1.121 317 G CA 0.905 45.894 45.100 -0.186 0.000 0.758 317 G HN 0.602 nan 8.290 nan 0.000 0.559 318 G N 0.669 109.552 108.800 0.139 0.000 2.470 318 G HA2 -0.160 3.814 3.960 0.023 0.000 0.220 318 G HA3 -0.160 3.814 3.960 0.023 0.000 0.220 318 G C 1.906 176.743 174.900 -0.104 0.000 1.121 318 G CA 1.861 47.057 45.100 0.160 0.000 0.766 318 G HN 0.566 nan 8.290 nan 0.000 0.553 319 T N -0.401 113.907 114.554 -0.410 0.000 2.946 319 T HA -0.139 4.224 4.350 0.023 0.000 0.271 319 T C 2.026 176.267 174.700 -0.765 0.000 1.104 319 T CA 1.196 62.878 62.100 -0.695 0.000 1.114 319 T CB -0.299 68.179 68.868 -0.650 0.000 0.867 319 T HN 0.197 nan 8.240 nan 0.000 0.513 320 N N 2.179 120.680 118.700 -0.332 0.000 2.364 320 N HA -0.087 4.667 4.740 0.023 0.000 0.183 320 N C 2.126 177.535 175.510 -0.169 0.000 1.022 320 N CA 1.444 54.357 53.050 -0.228 0.000 0.883 320 N CB -0.494 37.948 38.487 -0.075 0.000 0.965 320 N HN 0.767 nan 8.380 nan 0.000 0.438 321 S N 0.372 116.043 115.700 -0.048 0.000 2.447 321 S HA -0.102 4.382 4.470 0.023 0.000 0.233 321 S C 0.775 175.459 174.600 0.139 0.000 1.006 321 S CA 0.405 58.645 58.200 0.067 0.000 0.957 321 S CB -0.556 62.725 63.200 0.136 0.000 0.773 321 S HN 0.369 nan 8.310 nan 0.000 0.507 322 F N -0.371 119.477 119.950 -0.170 0.000 2.679 322 F HA 0.627 5.165 4.527 0.018 0.000 0.354 322 F C 0.743 176.415 175.800 -0.214 0.000 1.423 322 F CA -1.593 56.315 58.000 -0.153 0.000 1.141 322 F CB -0.461 38.480 39.000 -0.098 0.000 1.168 322 F HN -0.063 nan 8.300 nan 0.000 0.530 323 M N 0.746 120.149 119.600 -0.329 0.000 2.319 323 M HA -0.082 4.411 4.480 0.023 0.000 0.265 323 M C 1.257 177.469 176.300 -0.147 0.000 1.068 323 M CA 1.107 56.207 55.300 -0.334 0.000 1.118 323 M CB -0.325 32.135 32.600 -0.233 0.000 1.395 323 M HN 0.496 nan 8.290 nan 0.000 0.435 324 N N 0.940 119.600 118.700 -0.066 0.000 2.313 324 N HA 0.191 4.945 4.740 0.023 0.000 0.207 324 N C 0.414 175.954 175.510 0.051 0.000 1.141 324 N CA 0.805 53.850 53.050 -0.009 0.000 0.830 324 N CB -0.126 38.357 38.487 -0.006 0.000 1.008 324 N HN 0.334 nan 8.380 nan 0.000 0.481 325 G N -1.623 107.232 108.800 0.092 0.000 2.730 325 G HA2 0.264 4.237 3.960 0.023 0.000 0.686 325 G HA3 0.264 4.237 3.960 0.023 0.000 0.686 325 G C -0.366 174.676 174.900 0.236 0.000 1.343 325 G CA -0.534 44.697 45.100 0.218 0.000 0.826 325 G HN 0.675 nan 8.290 nan 0.000 0.582 326 G N -0.795 108.139 108.800 0.223 0.000 2.921 326 G HA2 0.815 4.788 3.960 0.023 0.000 0.291 326 G HA3 0.815 4.788 3.960 0.023 0.000 0.291 326 G C -1.564 173.313 174.900 -0.038 0.000 1.370 326 G CA 0.009 45.129 45.100 0.033 0.000 0.847 326 G HN 0.571 nan 8.290 nan 0.000 0.532 327 P HA -0.125 nan 4.420 nan 0.000 0.217 327 P C 0.814 177.926 177.300 -0.314 0.000 1.151 327 P CA 1.484 64.383 63.100 -0.336 0.000 0.849 327 P CB 0.046 31.407 31.700 -0.564 0.000 0.787 328 Y N -0.852 119.407 120.300 -0.069 0.000 2.347 328 Y HA -0.037 4.527 4.550 0.024 0.000 0.294 328 Y C 2.677 178.595 175.900 0.031 0.000 1.117 328 Y CA 1.275 59.337 58.100 -0.062 0.000 1.184 328 Y CB -1.218 37.163 38.460 -0.132 0.000 1.047 328 Y HN 0.009 nan 8.280 nan 0.000 0.546 329 S N -0.413 115.432 115.700 0.243 0.000 2.428 329 S HA -0.204 4.280 4.470 0.023 0.000 0.230 329 S C 1.931 176.743 174.600 0.352 0.000 1.014 329 S CA 0.645 59.068 58.200 0.371 0.000 0.957 329 S CB -1.097 62.314 63.200 0.351 0.000 0.784 329 S HN 0.385 nan 8.310 nan 0.000 0.499 330 F N 2.120 122.128 119.950 0.097 0.000 2.134 330 F HA 0.014 4.543 4.527 0.003 0.000 0.299 330 F C 1.825 177.639 175.800 0.024 0.000 1.097 330 F CA 0.924 58.953 58.000 0.049 0.000 1.264 330 F CB -0.436 38.554 39.000 -0.016 0.000 1.001 330 F HN 0.153 nan 8.300 nan 0.000 0.479 331 L N -0.292 120.962 121.223 0.053 0.000 2.081 331 L HA -0.273 4.080 4.340 0.023 0.000 0.212 331 L C 2.195 178.933 176.870 -0.220 0.000 1.080 331 L CA 1.745 56.517 54.840 -0.114 0.000 0.754 331 L CB -1.685 40.274 42.059 -0.168 0.000 0.893 331 L HN 0.207 nan 8.230 nan 0.000 0.433 332 Y N -0.208 120.063 120.300 -0.048 0.000 2.070 332 Y HA -0.201 4.360 4.550 0.017 0.000 0.280 332 Y C 1.983 177.810 175.900 -0.120 0.000 1.148 332 Y CA 1.729 59.795 58.100 -0.057 0.000 1.125 332 Y CB -0.280 38.163 38.460 -0.028 0.000 0.975 332 Y HN 0.285 nan 8.280 nan 0.000 0.492 333 N N -2.152 116.534 118.700 -0.025 0.000 2.232 333 N HA 0.155 4.909 4.740 0.023 0.000 0.240 333 N C 0.798 176.126 175.510 -0.303 0.000 1.307 333 N CA 0.771 53.749 53.050 -0.120 0.000 0.859 333 N CB 1.280 39.735 38.487 -0.053 0.000 1.260 333 N HN 0.359 nan 8.380 nan 0.000 0.501 334 G N 1.324 109.721 108.800 -0.671 0.000 2.225 334 G HA2 -0.258 3.716 3.960 0.023 0.000 0.267 334 G HA3 -0.258 3.716 3.960 0.023 0.000 0.267 334 G C -0.139 174.367 174.900 -0.656 0.000 1.024 334 G CA 0.504 44.809 45.100 -1.324 0.000 0.784 334 G HN 0.209 nan 8.290 nan 0.000 0.507 335 E N -0.069 119.943 120.200 -0.313 0.000 2.227 335 E HA 0.408 4.771 4.350 0.023 0.000 0.268 335 E C -2.221 174.468 176.600 0.148 0.000 0.990 335 E CA -2.304 54.083 56.400 -0.021 0.000 0.856 335 E CB 1.433 31.123 29.700 -0.018 0.000 1.159 335 E HN 0.104 nan 8.360 nan 0.000 0.401 336 P HA 0.094 nan 4.420 nan 0.000 0.235 336 P C -0.312 177.056 177.300 0.112 0.000 1.765 336 P CA -0.283 62.913 63.100 0.160 0.000 1.034 336 P CB -0.341 31.422 31.700 0.106 0.000 1.984 337 L N 2.414 123.722 121.223 0.141 0.000 2.281 337 L HA 0.276 4.630 4.340 0.023 0.000 0.285 337 L C 0.588 177.529 176.870 0.118 0.000 1.074 337 L CA 0.085 54.985 54.840 0.099 0.000 0.817 337 L CB 0.696 42.815 42.059 0.099 0.000 1.168 337 L HN 0.179 nan 8.230 nan 0.000 0.434 338 S N 4.283 119.979 115.700 -0.007 0.000 2.707 338 S HA 0.317 4.800 4.470 0.023 0.000 0.276 338 S C 0.877 175.387 174.600 -0.151 0.000 1.179 338 S CA -0.406 57.678 58.200 -0.194 0.000 0.992 338 S CB 1.082 64.125 63.200 -0.261 0.000 1.030 338 S HN 0.781 nan 8.310 nan 0.000 0.554 339 M N 1.657 121.058 119.600 -0.331 0.000 2.236 339 M HA 0.213 4.707 4.480 0.023 0.000 0.266 339 M C 1.906 178.239 176.300 0.055 0.000 1.070 339 M CA 2.057 57.318 55.300 -0.065 0.000 1.137 339 M CB -1.438 31.126 32.600 -0.059 0.000 1.378 339 M HN 0.906 nan 8.290 nan 0.000 0.426 340 G N -0.241 108.700 108.800 0.234 0.000 2.476 340 G HA2 -0.333 3.641 3.960 0.023 0.000 0.218 340 G HA3 -0.333 3.641 3.960 0.023 0.000 0.218 340 G C 1.465 176.347 174.900 -0.030 0.000 1.164 340 G CA 1.203 46.366 45.100 0.106 0.000 0.768 340 G HN 0.631 nan 8.290 nan 0.000 0.560 341 Q N -0.342 119.442 119.800 -0.026 0.000 2.083 341 Q HA -0.098 4.256 4.340 0.023 0.000 0.198 341 Q C 2.629 178.559 176.000 -0.117 0.000 0.969 341 Q CA 1.247 57.017 55.803 -0.055 0.000 0.838 341 Q CB -0.113 28.605 28.738 -0.033 0.000 0.900 341 Q HN 0.294 nan 8.270 nan 0.000 0.436 342 R N 0.813 121.214 120.500 -0.166 0.000 2.117 342 R HA -0.114 4.240 4.340 0.023 0.000 0.243 342 R C 1.814 177.855 176.300 -0.431 0.000 1.143 342 R CA 1.664 57.554 56.100 -0.351 0.000 0.968 342 R CB -0.686 29.347 30.300 -0.445 0.000 0.863 342 R HN 0.463 nan 8.270 nan 0.000 0.444 343 I N -0.083 120.340 120.570 -0.245 0.000 2.233 343 I HA -0.175 4.008 4.170 0.023 0.000 0.243 343 I C 2.267 178.153 176.117 -0.385 0.000 1.093 343 I CA 1.265 62.416 61.300 -0.248 0.000 1.380 343 I CB -0.408 37.440 38.000 -0.253 0.000 1.067 343 I HN 0.261 nan 8.210 nan 0.000 0.413 344 A N 0.730 123.383 122.820 -0.278 0.000 1.940 344 A HA -0.263 4.070 4.320 0.023 0.000 0.219 344 A C 2.397 179.989 177.584 0.013 0.000 1.176 344 A CA 1.935 53.845 52.037 -0.212 0.000 0.631 344 A CB -0.662 18.293 19.000 -0.076 0.000 0.814 344 A HN 0.381 nan 8.150 nan 0.000 0.446 345 R N -0.440 120.041 120.500 -0.032 0.000 2.066 345 R HA -0.173 4.181 4.340 0.023 0.000 0.232 345 R C 2.095 178.413 176.300 0.031 0.000 1.131 345 R CA 1.797 57.901 56.100 0.006 0.000 0.955 345 R CB -0.284 29.968 30.300 -0.081 0.000 0.851 345 R HN 0.478 nan 8.270 nan 0.000 0.432 346 E N 0.564 120.767 120.200 0.004 0.000 2.085 346 E HA -0.174 4.190 4.350 0.023 0.000 0.194 346 E C 1.775 178.480 176.600 0.174 0.000 0.994 346 E CA 1.733 58.222 56.400 0.148 0.000 0.801 346 E CB -0.154 29.796 29.700 0.416 0.000 0.743 346 E HN 0.433 nan 8.360 nan 0.000 0.453 347 I N 0.416 121.040 120.570 0.090 0.000 2.113 347 I HA -0.315 3.869 4.170 0.023 0.000 0.238 347 I C 2.592 178.867 176.117 0.264 0.000 1.070 347 I CA 1.426 62.799 61.300 0.122 0.000 1.332 347 I CB -0.434 37.489 38.000 -0.128 0.000 1.044 347 I HN 0.130 nan 8.210 nan 0.000 0.402 348 K N 0.811 121.451 120.400 0.401 0.000 2.015 348 K HA -0.282 4.051 4.320 0.023 0.000 0.220 348 K C 2.246 178.939 176.600 0.154 0.000 1.055 348 K CA 2.189 58.664 56.287 0.313 0.000 0.951 348 K CB -0.236 32.378 32.500 0.190 0.000 0.725 348 K HN 0.213 nan 8.250 nan 0.000 0.449 349 M N -0.216 119.453 119.600 0.115 0.000 2.159 349 M HA -0.186 4.308 4.480 0.023 0.000 0.263 349 M C 2.262 178.616 176.300 0.091 0.000 1.063 349 M CA 1.589 56.936 55.300 0.078 0.000 1.110 349 M CB -0.215 32.419 32.600 0.057 0.000 1.374 349 M HN 0.362 nan 8.290 nan 0.000 0.411 350 A N 0.450 123.341 122.820 0.120 0.000 1.877 350 A HA -0.160 4.174 4.320 0.023 0.000 0.216 350 A C 2.019 179.676 177.584 0.121 0.000 1.186 350 A CA 1.370 53.474 52.037 0.112 0.000 0.620 350 A CB -0.964 18.110 19.000 0.123 0.000 0.822 350 A HN 0.452 nan 8.150 nan 0.000 0.443 351 L N -0.684 120.635 121.223 0.160 0.000 2.013 351 L HA -0.313 4.041 4.340 0.023 0.000 0.212 351 L C 2.916 179.859 176.870 0.121 0.000 1.073 351 L CA 1.936 56.886 54.840 0.183 0.000 0.753 351 L CB -0.526 41.669 42.059 0.226 0.000 0.890 351 L HN 0.509 nan 8.230 nan 0.000 0.432 352 Q N -0.537 119.316 119.800 0.089 0.000 2.230 352 Q HA -0.107 4.247 4.340 0.023 0.000 0.202 352 Q C 1.792 177.821 176.000 0.050 0.000 0.963 352 Q CA 0.967 56.802 55.803 0.054 0.000 0.866 352 Q CB 0.060 28.818 28.738 0.033 0.000 0.931 352 Q HN 0.541 nan 8.270 nan 0.000 0.452 353 L N -0.164 121.093 121.223 0.057 0.000 2.667 353 L HA 0.177 4.530 4.340 0.023 0.000 0.232 353 L C -0.315 176.588 176.870 0.055 0.000 1.138 353 L CA -0.279 54.590 54.840 0.047 0.000 0.921 353 L CB 0.082 42.166 42.059 0.042 0.000 1.180 353 L HN 0.069 nan 8.230 nan 0.000 0.487 354 D N 1.184 121.628 120.400 0.073 0.000 2.812 354 D HA -0.239 4.415 4.640 0.023 0.000 0.237 354 D C 0.343 176.688 176.300 0.074 0.000 1.162 354 D CA 0.894 54.945 54.000 0.085 0.000 0.740 354 D CB -0.391 40.450 40.800 0.068 0.000 1.000 354 D HN 0.305 nan 8.370 nan 0.000 0.416 355 M N 1.135 120.780 119.600 0.076 0.000 3.039 355 M HA 0.198 4.691 4.480 0.023 0.000 0.442 355 M C 1.029 177.354 176.300 0.040 0.000 1.408 355 M CA -0.585 54.746 55.300 0.052 0.000 0.804 355 M CB 0.522 33.150 32.600 0.046 0.000 1.471 355 M HN 0.184 nan 8.290 nan 0.000 0.516 356 I N 2.187 122.785 120.570 0.046 0.000 2.657 356 I HA -0.259 3.925 4.170 0.023 0.000 0.261 356 I C 2.053 178.109 176.117 -0.101 0.000 1.212 356 I CA 1.836 63.110 61.300 -0.044 0.000 1.453 356 I CB -0.045 37.886 38.000 -0.115 0.000 1.092 356 I HN 0.406 nan 8.210 nan 0.000 0.452 357 D N -0.377 119.997 120.400 -0.043 0.000 2.347 357 D HA -0.163 4.491 4.640 0.023 0.000 0.213 357 D C 1.609 177.879 176.300 -0.051 0.000 0.985 357 D CA 0.613 54.582 54.000 -0.052 0.000 0.879 357 D CB -0.349 40.441 40.800 -0.017 0.000 0.919 357 D HN 0.323 nan 8.370 nan 0.000 0.526 358 K N 0.108 120.488 120.400 -0.033 0.000 2.426 358 K HA 0.166 4.499 4.320 0.023 0.000 0.193 358 K C 1.613 178.177 176.600 -0.061 0.000 1.028 358 K CA 0.431 56.702 56.287 -0.028 0.000 1.047 358 K CB 0.344 32.846 32.500 0.003 0.000 0.821 358 K HN 0.383 nan 8.250 nan 0.000 0.513 359 I N -3.038 117.478 120.570 -0.090 0.000 4.887 359 I HA 0.228 4.411 4.170 0.023 0.000 0.349 359 I C 0.142 176.118 176.117 -0.234 0.000 1.266 359 I CA -0.724 60.476 61.300 -0.166 0.000 1.376 359 I CB 0.496 38.514 38.000 0.029 0.000 1.556 359 I HN -0.164 nan 8.210 nan 0.000 0.530 360 I N 0.268 120.734 120.570 -0.175 0.000 2.982 360 I HA 0.949 5.132 4.170 0.023 0.000 0.312 360 I C -0.061 175.967 176.117 -0.148 0.000 1.041 360 I CA -0.470 60.725 61.300 -0.174 0.000 1.053 360 I CB 1.998 39.855 38.000 -0.238 0.000 1.248 360 I HN 0.220 nan 8.210 nan 0.000 0.471 361 S N 0.000 115.634 115.700 -0.111 0.000 2.498 361 S HA 0.000 4.484 4.470 0.023 0.000 0.327 361 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 361 S CB 0.000 63.153 63.200 -0.078 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517