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 3h8w_1_A DATA FIRST_RESID 11 DATA SEQUENCE YKEGICLIDF SQIALSTALV NFPDKEKINL SMVRHLILNS IKFNVKKAKT DATA SEQUENCE LGYTKIVLCI DNAKSGYWRR DFAYYYKKXX XXXXXXXTWD WEGYFESSHK DATA SEQUENCE VIDELKAYMP YIVMDIDKYE ANDHIAVLVK KFSLEGHKIL IISSDGDFTQ DATA SEQUENCE LHKYPNVKQW SPMHKKWVKI XXGSAEIDCM TKILKGDKKD NVASVKVRSD DATA SEQUENCE FWFTRVEGER TPSMKTSIVE AIANDREQAK VLLTESEYNR YKENLVLIDF DATA SEQUENCE DYIPDNIASN IVNYYNSYKL PPRGKIYSYF VKAGLSKLTN SINEF 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.856 175.900 -0.073 0.000 1.272 11 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 11 Y CB 0.000 38.428 38.460 -0.054 0.000 1.050 12 K N 2.714 123.165 120.400 0.085 0.000 2.389 12 K HA 0.258 4.541 4.320 -0.063 0.000 0.261 12 K C -0.855 175.666 176.600 -0.132 0.000 1.014 12 K CA -0.453 55.684 56.287 -0.249 0.000 0.920 12 K CB 1.324 33.463 32.500 -0.601 0.000 1.149 12 K HN 0.487 nan 8.250 nan 0.000 0.444 13 E N 1.575 121.817 120.200 0.071 0.000 2.415 13 E HA 0.086 4.398 4.350 -0.063 0.000 0.263 13 E C 0.119 176.846 176.600 0.212 0.000 0.995 13 E CA -0.157 56.328 56.400 0.141 0.000 0.915 13 E CB 0.592 30.386 29.700 0.156 0.000 0.951 13 E HN 0.637 nan 8.360 nan 0.000 0.449 14 G N 4.470 113.319 108.800 0.082 0.000 2.432 14 G HA2 0.276 4.198 3.960 -0.063 0.000 0.239 14 G HA3 0.276 4.198 3.960 -0.063 0.000 0.239 14 G C -0.304 174.719 174.900 0.206 0.000 1.291 14 G CA -0.281 44.885 45.100 0.110 0.000 0.863 14 G HN 0.560 nan 8.290 nan 0.000 0.560 15 I N 1.388 122.119 120.570 0.268 0.000 2.447 15 I HA 0.229 4.361 4.170 -0.063 0.000 0.287 15 I C -0.219 175.910 176.117 0.021 0.000 1.023 15 I CA -0.675 60.660 61.300 0.059 0.000 1.083 15 I CB 2.023 39.901 38.000 -0.204 0.000 1.245 15 I HN 0.500 nan 8.210 nan 0.000 0.434 16 C N 8.160 127.444 119.300 -0.027 0.000 2.295 16 C HA 0.635 5.057 4.460 -0.063 0.000 0.331 16 C C -0.283 174.633 174.990 -0.124 0.000 1.280 16 C CA -0.502 58.434 59.018 -0.137 0.000 1.746 16 C CB -0.308 27.369 27.740 -0.104 0.000 2.328 16 C HN 0.695 nan 8.230 nan 0.000 0.521 17 L N 7.539 128.672 121.223 -0.150 0.000 2.280 17 L HA 0.530 4.833 4.340 -0.063 0.000 0.287 17 L C -0.135 176.661 176.870 -0.123 0.000 1.023 17 L CA -0.194 54.568 54.840 -0.130 0.000 0.819 17 L CB 1.136 43.109 42.059 -0.144 0.000 1.212 17 L HN 0.587 nan 8.230 nan 0.000 0.420 18 I N 2.581 123.105 120.570 -0.076 0.000 2.307 18 I HA 0.104 4.236 4.170 -0.063 0.000 0.289 18 I C 0.084 176.236 176.117 0.059 0.000 1.021 18 I CA -0.504 60.787 61.300 -0.015 0.000 1.224 18 I CB 1.317 39.312 38.000 -0.008 0.000 1.376 18 I HN 0.524 nan 8.210 nan 0.000 0.470 19 D N 5.814 126.246 120.400 0.052 0.000 2.482 19 D HA -0.105 4.498 4.640 -0.063 0.000 0.244 19 D C 0.667 177.088 176.300 0.202 0.000 1.242 19 D CA 0.377 54.461 54.000 0.140 0.000 1.097 19 D CB 0.081 40.984 40.800 0.171 0.000 1.109 19 D HN 0.388 nan 8.370 nan 0.000 0.510 20 F N 1.851 121.833 119.950 0.053 0.000 2.335 20 F HA -0.035 4.453 4.527 -0.065 0.000 0.296 20 F C 2.217 178.072 175.800 0.091 0.000 1.091 20 F CA 0.543 58.572 58.000 0.049 0.000 1.399 20 F CB -0.062 38.948 39.000 0.018 0.000 1.067 20 F HN 0.202 nan 8.300 nan 0.000 0.520 21 S N 0.226 115.953 115.700 0.045 0.000 2.356 21 S HA -0.279 4.153 4.470 -0.063 0.000 0.223 21 S C 2.023 176.618 174.600 -0.008 0.000 1.032 21 S CA 1.514 59.717 58.200 0.004 0.000 1.005 21 S CB -0.546 62.740 63.200 0.143 0.000 0.867 21 S HN 0.632 nan 8.310 nan 0.000 0.449 22 Q N 0.927 120.751 119.800 0.040 0.000 2.002 22 Q HA -0.144 4.159 4.340 -0.063 0.000 0.204 22 Q C 2.132 178.096 176.000 -0.060 0.000 0.988 22 Q CA 1.678 57.493 55.803 0.021 0.000 0.843 22 Q CB -0.382 28.398 28.738 0.070 0.000 0.908 22 Q HN 0.517 nan 8.270 nan 0.000 0.420 23 I N 1.226 121.758 120.570 -0.065 0.000 2.163 23 I HA -0.297 3.835 4.170 -0.063 0.000 0.243 23 I C 2.630 178.644 176.117 -0.172 0.000 1.085 23 I CA 1.094 62.343 61.300 -0.085 0.000 1.347 23 I CB -0.562 37.449 38.000 0.018 0.000 1.044 23 I HN 0.379 nan 8.210 nan 0.000 0.408 24 A N 0.852 123.473 122.820 -0.332 0.000 1.845 24 A HA -0.237 4.045 4.320 -0.063 0.000 0.215 24 A C 2.255 179.748 177.584 -0.153 0.000 1.195 24 A CA 1.780 53.638 52.037 -0.297 0.000 0.616 24 A CB -0.993 17.681 19.000 -0.542 0.000 0.832 24 A HN 0.373 nan 8.150 nan 0.000 0.443 25 L N 0.232 121.359 121.223 -0.160 0.000 2.012 25 L HA -0.129 4.173 4.340 -0.063 0.000 0.210 25 L C 2.510 179.133 176.870 -0.412 0.000 1.073 25 L CA 2.735 57.342 54.840 -0.388 0.000 0.748 25 L CB -0.962 40.953 42.059 -0.240 0.000 0.891 25 L HN 0.320 nan 8.230 nan 0.000 0.431 26 S N -0.923 114.610 115.700 -0.278 0.000 2.374 26 S HA -0.223 4.210 4.470 -0.063 0.000 0.227 26 S C 1.787 176.203 174.600 -0.308 0.000 1.037 26 S CA 1.869 59.903 58.200 -0.278 0.000 1.024 26 S CB -0.692 62.393 63.200 -0.192 0.000 0.861 26 S HN 0.644 nan 8.310 nan 0.000 0.456 27 T N 2.157 116.549 114.554 -0.270 0.000 2.777 27 T HA 0.008 4.320 4.350 -0.063 0.000 0.266 27 T C 2.161 176.632 174.700 -0.382 0.000 1.040 27 T CA 1.140 63.075 62.100 -0.275 0.000 1.141 27 T CB -0.494 68.251 68.868 -0.206 0.000 0.868 27 T HN 0.468 nan 8.240 nan 0.000 0.444 28 A N 1.481 124.052 122.820 -0.415 0.000 1.858 28 A HA -0.010 4.272 4.320 -0.063 0.000 0.216 28 A C 2.308 179.672 177.584 -0.367 0.000 1.190 28 A CA 1.250 52.972 52.037 -0.524 0.000 0.617 28 A CB -0.999 17.878 19.000 -0.206 0.000 0.827 28 A HN 0.459 nan 8.150 nan 0.000 0.443 29 L N -0.431 120.429 121.223 -0.605 0.000 2.043 29 L HA -0.223 4.079 4.340 -0.063 0.000 0.212 29 L C 2.475 179.058 176.870 -0.478 0.000 1.075 29 L CA 1.443 55.739 54.840 -0.907 0.000 0.752 29 L CB -0.512 40.971 42.059 -0.958 0.000 0.891 29 L HN 0.287 nan 8.230 nan 0.000 0.432 30 V N -0.574 119.123 119.914 -0.362 0.000 2.591 30 V HA -0.146 3.937 4.120 -0.063 0.000 0.249 30 V C 1.905 177.889 176.094 -0.184 0.000 1.053 30 V CA 1.465 63.617 62.300 -0.246 0.000 1.068 30 V CB -0.486 31.202 31.823 -0.225 0.000 0.689 30 V HN 0.465 nan 8.190 nan 0.000 0.462 31 N N -0.819 117.731 118.700 -0.250 0.000 2.368 31 N HA 0.078 4.781 4.740 -0.063 0.000 0.178 31 N C 0.271 175.768 175.510 -0.022 0.000 1.021 31 N CA 0.395 53.316 53.050 -0.214 0.000 0.875 31 N CB -0.062 38.199 38.487 -0.377 0.000 1.020 31 N HN 0.329 nan 8.380 nan 0.000 0.433 32 F N 2.556 122.563 119.950 0.096 0.000 2.438 32 F HA 0.354 4.844 4.527 -0.063 0.000 0.360 32 F C -1.760 174.156 175.800 0.194 0.000 1.118 32 F CA -3.288 54.791 58.000 0.132 0.000 1.164 32 F CB -0.092 38.998 39.000 0.150 0.000 1.131 32 F HN -0.150 nan 8.300 nan 0.000 0.527 33 P HA -0.006 nan 4.420 nan 0.000 0.267 33 P C -0.396 177.023 177.300 0.200 0.000 1.200 33 P CA -0.003 63.202 63.100 0.175 0.000 0.772 33 P CB 0.624 32.380 31.700 0.094 0.000 0.855 34 D N 1.688 122.209 120.400 0.202 0.000 2.368 34 D HA 0.079 4.681 4.640 -0.063 0.000 0.240 34 D C 0.387 176.741 176.300 0.090 0.000 1.169 34 D CA 0.215 54.349 54.000 0.222 0.000 0.906 34 D CB 0.048 40.962 40.800 0.191 0.000 1.187 34 D HN 0.251 nan 8.370 nan 0.000 0.435 35 K N -0.118 120.317 120.400 0.058 0.000 3.071 35 K HA -0.227 4.056 4.320 -0.063 0.000 0.265 35 K C -0.708 175.876 176.600 -0.026 0.000 1.060 35 K CA 0.814 57.111 56.287 0.016 0.000 0.767 35 K CB -0.966 31.555 32.500 0.035 0.000 1.241 35 K HN 0.456 nan 8.250 nan 0.000 0.486 36 E N 0.332 120.484 120.200 -0.079 0.000 2.331 36 E HA 0.167 4.479 4.350 -0.063 0.000 0.275 36 E C -0.911 175.573 176.600 -0.194 0.000 0.895 36 E CA -1.283 55.052 56.400 -0.108 0.000 0.753 36 E CB 1.666 31.316 29.700 -0.083 0.000 1.216 36 E HN 0.222 nan 8.360 nan 0.000 0.434 37 K N 2.193 122.487 120.400 -0.176 0.000 2.401 37 K HA 0.283 4.565 4.320 -0.063 0.000 0.278 37 K C -0.580 175.836 176.600 -0.306 0.000 1.018 37 K CA 0.008 56.167 56.287 -0.214 0.000 0.981 37 K CB 0.517 32.929 32.500 -0.148 0.000 0.933 37 K HN 0.367 nan 8.250 nan 0.000 0.477 38 I N 3.715 124.061 120.570 -0.372 0.000 2.330 38 I HA 0.156 4.288 4.170 -0.063 0.000 0.289 38 I C -0.529 175.396 176.117 -0.320 0.000 1.001 38 I CA -1.027 59.984 61.300 -0.483 0.000 1.193 38 I CB 1.050 38.694 38.000 -0.593 0.000 1.345 38 I HN 0.838 nan 8.210 nan 0.000 0.461 39 N N 5.307 123.832 118.700 -0.291 0.000 2.483 39 N HA 0.268 4.970 4.740 -0.063 0.000 0.285 39 N C 0.455 175.886 175.510 -0.132 0.000 1.210 39 N CA -0.912 52.034 53.050 -0.173 0.000 0.931 39 N CB 0.935 39.343 38.487 -0.131 0.000 1.220 39 N HN 0.431 nan 8.380 nan 0.000 0.542 40 L N -0.216 120.962 121.223 -0.074 0.000 2.261 40 L HA -0.066 4.236 4.340 -0.063 0.000 0.216 40 L C 2.018 178.884 176.870 -0.006 0.000 1.114 40 L CA 1.565 56.383 54.840 -0.036 0.000 0.777 40 L CB -0.962 41.088 42.059 -0.015 0.000 0.910 40 L HN 0.824 nan 8.230 nan 0.000 0.440 41 S N -1.081 114.617 115.700 -0.003 0.000 2.345 41 S HA -0.168 4.264 4.470 -0.063 0.000 0.219 41 S C 2.004 176.696 174.600 0.153 0.000 1.031 41 S CA 1.330 59.572 58.200 0.069 0.000 0.984 41 S CB -0.145 63.089 63.200 0.058 0.000 0.874 41 S HN 0.491 nan 8.310 nan 0.000 0.451 42 M N 0.836 120.455 119.600 0.031 0.000 2.082 42 M HA -0.097 4.345 4.480 -0.063 0.000 0.258 42 M C 2.166 178.626 176.300 0.267 0.000 1.069 42 M CA 1.562 56.893 55.300 0.051 0.000 1.102 42 M CB -0.706 31.690 32.600 -0.341 0.000 1.336 42 M HN 0.211 nan 8.290 nan 0.000 0.404 43 V N 0.155 120.159 119.914 0.149 0.000 2.407 43 V HA -0.265 3.818 4.120 -0.063 0.000 0.248 43 V C 2.453 178.665 176.094 0.196 0.000 1.055 43 V CA 2.008 64.454 62.300 0.243 0.000 1.049 43 V CB -0.835 31.012 31.823 0.041 0.000 0.662 43 V HN 0.467 nan 8.190 nan 0.000 0.455 44 R N -0.674 119.900 120.500 0.124 0.000 2.062 44 R HA -0.191 4.111 4.340 -0.063 0.000 0.231 44 R C 2.346 178.672 176.300 0.044 0.000 1.136 44 R CA 2.063 58.198 56.100 0.058 0.000 0.948 44 R CB -0.388 29.891 30.300 -0.035 0.000 0.845 44 R HN 0.589 nan 8.270 nan 0.000 0.430 45 H N 0.340 119.440 119.070 0.051 0.000 2.289 45 H HA -0.185 4.333 4.556 -0.063 0.000 0.296 45 H C 2.006 177.401 175.328 0.112 0.000 1.091 45 H CA 2.253 58.334 56.048 0.056 0.000 1.274 45 H CB -0.180 29.619 29.762 0.060 0.000 1.364 45 H HN 0.180 nan 8.280 nan 0.000 0.490 46 L N -0.022 121.376 121.223 0.291 0.000 2.046 46 L HA -0.168 4.135 4.340 -0.063 0.000 0.208 46 L C 2.034 179.016 176.870 0.187 0.000 1.077 46 L CA 1.309 56.266 54.840 0.194 0.000 0.747 46 L CB -0.252 41.902 42.059 0.158 0.000 0.896 46 L HN 0.304 nan 8.230 nan 0.000 0.432 47 I N -0.563 120.143 120.570 0.227 0.000 2.113 47 I HA -0.342 3.790 4.170 -0.063 0.000 0.238 47 I C 2.435 178.752 176.117 0.334 0.000 1.070 47 I CA 1.498 62.981 61.300 0.304 0.000 1.332 47 I CB -0.310 37.890 38.000 0.333 0.000 1.044 47 I HN 0.287 nan 8.210 nan 0.000 0.402 48 L N 0.433 121.815 121.223 0.266 0.000 2.042 48 L HA -0.262 4.041 4.340 -0.063 0.000 0.210 48 L C 2.265 179.396 176.870 0.434 0.000 1.076 48 L CA 1.411 56.459 54.840 0.346 0.000 0.749 48 L CB -0.740 41.387 42.059 0.113 0.000 0.893 48 L HN 0.337 nan 8.230 nan 0.000 0.432 49 N N -0.771 118.105 118.700 0.293 0.000 2.142 49 N HA -0.171 4.532 4.740 -0.063 0.000 0.186 49 N C 2.077 177.711 175.510 0.206 0.000 1.023 49 N CA 1.462 54.653 53.050 0.235 0.000 0.852 49 N CB -0.240 38.354 38.487 0.179 0.000 0.998 49 N HN 0.133 nan 8.380 nan 0.000 0.424 50 S N 0.255 116.080 115.700 0.209 0.000 2.368 50 S HA 0.013 4.445 4.470 -0.063 0.000 0.225 50 S C 1.927 176.679 174.600 0.253 0.000 1.030 50 S CA 0.706 59.035 58.200 0.214 0.000 0.999 50 S CB -0.226 63.100 63.200 0.210 0.000 0.844 50 S HN 0.251 nan 8.310 nan 0.000 0.459 51 I N 1.025 121.746 120.570 0.252 0.000 2.252 51 I HA -0.156 3.977 4.170 -0.063 0.000 0.245 51 I C 2.662 178.800 176.117 0.035 0.000 1.102 51 I CA 1.358 62.728 61.300 0.117 0.000 1.385 51 I CB -0.364 37.697 38.000 0.102 0.000 1.064 51 I HN 0.337 nan 8.210 nan 0.000 0.414 52 K N 0.955 121.342 120.400 -0.022 0.000 2.057 52 K HA -0.234 4.048 4.320 -0.063 0.000 0.207 52 K C 2.224 178.765 176.600 -0.098 0.000 1.049 52 K CA 1.661 57.751 56.287 -0.328 0.000 0.931 52 K CB -0.213 31.962 32.500 -0.541 0.000 0.714 52 K HN 0.163 nan 8.250 nan 0.000 0.440 53 F N 1.559 121.461 119.950 -0.080 0.000 2.293 53 F HA -0.114 4.375 4.527 -0.064 0.000 0.300 53 F C 1.695 177.480 175.800 -0.026 0.000 1.086 53 F CA 1.212 59.190 58.000 -0.038 0.000 1.375 53 F CB 0.062 39.065 39.000 0.004 0.000 1.045 53 F HN 0.126 nan 8.300 nan 0.000 0.516 54 N N -0.220 118.520 118.700 0.068 0.000 2.387 54 N HA -0.039 4.663 4.740 -0.063 0.000 0.176 54 N C 1.995 177.445 175.510 -0.101 0.000 1.022 54 N CA 1.225 54.274 53.050 -0.001 0.000 0.883 54 N CB -0.251 38.309 38.487 0.121 0.000 1.019 54 N HN 0.186 nan 8.380 nan 0.000 0.435 55 V N 1.973 121.835 119.914 -0.087 0.000 2.490 55 V HA -0.188 3.894 4.120 -0.063 0.000 0.250 55 V C 2.157 178.195 176.094 -0.094 0.000 1.061 55 V CA 1.480 63.741 62.300 -0.065 0.000 1.064 55 V CB -0.337 31.491 31.823 0.009 0.000 0.670 55 V HN 0.241 nan 8.190 nan 0.000 0.461 56 K N 0.044 120.348 120.400 -0.160 0.000 2.097 56 K HA -0.217 4.066 4.320 -0.063 0.000 0.206 56 K C 2.225 178.690 176.600 -0.225 0.000 1.049 56 K CA 1.488 57.663 56.287 -0.186 0.000 0.933 56 K CB -0.167 32.198 32.500 -0.225 0.000 0.717 56 K HN 0.240 nan 8.250 nan 0.000 0.442 57 K N 0.994 121.202 120.400 -0.319 0.000 2.057 57 K HA -0.074 4.208 4.320 -0.063 0.000 0.206 57 K C 1.815 178.258 176.600 -0.261 0.000 1.050 57 K CA 1.483 57.538 56.287 -0.387 0.000 0.935 57 K CB -0.299 31.870 32.500 -0.551 0.000 0.715 57 K HN 0.128 nan 8.250 nan 0.000 0.439 58 A N 1.034 123.753 122.820 -0.167 0.000 1.845 58 A HA -0.163 4.119 4.320 -0.063 0.000 0.215 58 A C 1.992 179.621 177.584 0.075 0.000 1.195 58 A CA 1.891 53.916 52.037 -0.021 0.000 0.616 58 A CB -0.522 18.467 19.000 -0.019 0.000 0.832 58 A HN 0.337 nan 8.150 nan 0.000 0.443 59 K N -0.879 119.528 120.400 0.012 0.000 2.147 59 K HA -0.088 4.194 4.320 -0.063 0.000 0.205 59 K C 1.833 178.419 176.600 -0.023 0.000 1.049 59 K CA 1.572 57.865 56.287 0.010 0.000 0.936 59 K CB -0.367 32.132 32.500 -0.001 0.000 0.722 59 K HN 0.438 nan 8.250 nan 0.000 0.446 60 T N 1.374 115.896 114.554 -0.053 0.000 3.051 60 T HA -0.021 4.291 4.350 -0.063 0.000 0.269 60 T C 1.391 176.061 174.700 -0.050 0.000 1.127 60 T CA 0.817 62.878 62.100 -0.065 0.000 1.107 60 T CB 0.054 68.862 68.868 -0.101 0.000 0.898 60 T HN 0.126 nan 8.240 nan 0.000 0.517 61 L N -0.510 120.702 121.223 -0.018 0.000 2.693 61 L HA 0.378 4.680 4.340 -0.063 0.000 0.235 61 L C 1.781 178.538 176.870 -0.188 0.000 1.127 61 L CA 0.169 55.004 54.840 -0.008 0.000 0.914 61 L CB 0.396 42.567 42.059 0.187 0.000 1.193 61 L HN 0.381 nan 8.230 nan 0.000 0.502 62 G N -1.004 107.684 108.800 -0.187 0.000 2.179 62 G HA2 -0.287 3.636 3.960 -0.063 0.000 0.220 62 G HA3 -0.287 3.636 3.960 -0.063 0.000 0.220 62 G C -0.171 174.521 174.900 -0.347 0.000 0.990 62 G CA -0.567 44.359 45.100 -0.290 0.000 0.646 62 G HN 0.205 nan 8.290 nan 0.000 0.517 63 Y N 2.181 122.471 120.300 -0.016 0.000 2.594 63 Y HA 0.469 4.981 4.550 -0.063 0.000 0.342 63 Y C 1.772 177.664 175.900 -0.015 0.000 1.010 63 Y CA 0.276 58.368 58.100 -0.013 0.000 1.270 63 Y CB 1.029 39.480 38.460 -0.015 0.000 1.125 63 Y HN 0.203 nan 8.280 nan 0.000 0.513 64 T N -1.829 112.783 114.554 0.096 0.000 3.014 64 T HA 0.106 4.418 4.350 -0.063 0.000 0.250 64 T C 0.529 175.268 174.700 0.066 0.000 1.060 64 T CA -0.345 61.793 62.100 0.063 0.000 1.040 64 T CB 0.171 69.057 68.868 0.030 0.000 0.971 64 T HN 0.312 nan 8.240 nan 0.000 0.497 65 K N 2.090 122.527 120.400 0.062 0.000 2.266 65 K HA 0.371 4.653 4.320 -0.063 0.000 0.274 65 K C -0.865 175.754 176.600 0.031 0.000 1.090 65 K CA -0.776 55.531 56.287 0.034 0.000 0.925 65 K CB 0.172 32.668 32.500 -0.007 0.000 1.225 65 K HN 0.144 nan 8.250 nan 0.000 0.458 66 I N 5.396 126.017 120.570 0.085 0.000 2.325 66 I HA 0.172 4.304 4.170 -0.063 0.000 0.291 66 I C -0.254 175.896 176.117 0.055 0.000 1.019 66 I CA -0.735 60.616 61.300 0.085 0.000 1.302 66 I CB 1.153 39.271 38.000 0.196 0.000 1.401 66 I HN 0.253 nan 8.210 nan 0.000 0.485 67 V N 7.465 127.361 119.914 -0.031 0.000 2.378 67 V HA 0.398 4.480 4.120 -0.063 0.000 0.288 67 V C 0.228 176.264 176.094 -0.097 0.000 1.016 67 V CA -0.695 61.576 62.300 -0.048 0.000 0.840 67 V CB 1.832 33.660 31.823 0.008 0.000 0.994 67 V HN 0.437 nan 8.190 nan 0.000 0.431 68 L N 3.973 125.109 121.223 -0.145 0.000 2.305 68 L HA 0.475 4.777 4.340 -0.063 0.000 0.281 68 L C -0.385 176.441 176.870 -0.072 0.000 1.085 68 L CA -0.139 54.602 54.840 -0.165 0.000 0.813 68 L CB 1.064 42.925 42.059 -0.330 0.000 1.157 68 L HN 0.598 nan 8.230 nan 0.000 0.436 69 C N 4.673 123.986 119.300 0.022 0.000 2.319 69 C HA 0.598 5.021 4.460 -0.063 0.000 0.323 69 C C 0.110 175.186 174.990 0.143 0.000 1.277 69 C CA -0.830 58.208 59.018 0.033 0.000 1.517 69 C CB 0.582 28.387 27.740 0.110 0.000 2.206 69 C HN 0.443 nan 8.230 nan 0.000 0.486 70 I N 2.280 122.902 120.570 0.085 0.000 2.525 70 I HA 0.339 4.471 4.170 -0.063 0.000 0.301 70 I C -0.058 176.179 176.117 0.200 0.000 0.992 70 I CA -0.392 61.003 61.300 0.157 0.000 1.162 70 I CB 1.226 39.293 38.000 0.112 0.000 1.332 70 I HN 0.550 nan 8.210 nan 0.000 0.458 71 D N 4.252 124.774 120.400 0.203 0.000 2.317 71 D HA 0.166 4.768 4.640 -0.063 0.000 0.252 71 D C -0.122 176.279 176.300 0.170 0.000 1.174 71 D CA 0.270 54.401 54.000 0.218 0.000 0.866 71 D CB 0.794 41.725 40.800 0.219 0.000 1.127 71 D HN 0.318 nan 8.370 nan 0.000 0.467 72 N N 1.211 120.014 118.700 0.171 0.000 2.540 72 N HA 0.392 5.094 4.740 -0.063 0.000 0.275 72 N C -1.227 174.300 175.510 0.030 0.000 1.053 72 N CA -0.604 52.519 53.050 0.122 0.000 0.876 72 N CB 1.394 39.965 38.487 0.139 0.000 1.284 72 N HN 0.255 nan 8.380 nan 0.000 0.518 73 A N 3.755 126.539 122.820 -0.059 0.000 2.749 73 A HA 0.149 4.431 4.320 -0.063 0.000 0.299 73 A C 1.551 179.037 177.584 -0.163 0.000 1.105 73 A CA -0.436 51.428 52.037 -0.288 0.000 0.987 73 A CB -0.080 18.591 19.000 -0.549 0.000 1.180 73 A HN 0.686 nan 8.150 nan 0.000 0.528 74 K N 0.062 120.436 120.400 -0.042 0.000 2.032 74 K HA -0.110 4.172 4.320 -0.063 0.000 0.209 74 K C 1.061 177.642 176.600 -0.032 0.000 1.048 74 K CA 2.146 58.423 56.287 -0.017 0.000 0.927 74 K CB -0.051 32.469 32.500 0.033 0.000 0.712 74 K HN 0.362 nan 8.250 nan 0.000 0.441 75 S N -0.553 115.132 115.700 -0.025 0.000 2.540 75 S HA 0.290 4.722 4.470 -0.063 0.000 0.218 75 S C 0.279 174.858 174.600 -0.035 0.000 0.977 75 S CA 0.039 58.234 58.200 -0.008 0.000 0.918 75 S CB 1.055 64.275 63.200 0.034 0.000 0.806 75 S HN 0.742 nan 8.310 nan 0.000 0.496 76 G N 0.949 109.659 108.800 -0.151 0.000 2.395 76 G HA2 -0.073 3.850 3.960 -0.063 0.000 0.201 76 G HA3 -0.073 3.850 3.960 -0.063 0.000 0.201 76 G C -1.666 172.934 174.900 -0.500 0.000 1.206 76 G CA -0.927 44.026 45.100 -0.244 0.000 1.210 76 G HN 0.269 nan 8.290 nan 0.000 0.557 77 Y N 0.506 120.831 120.300 0.042 0.000 2.421 77 Y HA 0.449 4.958 4.550 -0.068 0.000 0.339 77 Y C 1.195 177.032 175.900 -0.104 0.000 0.996 77 Y CA -0.651 57.421 58.100 -0.047 0.000 1.046 77 Y CB 1.249 39.712 38.460 0.004 0.000 1.226 77 Y HN 0.841 nan 8.280 nan 0.000 0.445 78 W N 2.122 123.428 121.300 0.010 0.000 2.421 78 W HA -0.070 4.592 4.660 0.004 0.000 0.270 78 W C 0.594 177.110 176.519 -0.006 0.000 1.233 78 W CA 0.913 58.224 57.345 -0.056 0.000 1.226 78 W CB -0.269 29.040 29.460 -0.253 0.000 1.121 78 W HN 0.621 nan 8.180 nan 0.000 0.579 79 R N 0.807 120.795 120.500 -0.854 0.000 2.148 79 R HA -0.021 4.282 4.340 -0.063 0.000 0.223 79 R C 2.414 178.489 176.300 -0.375 0.000 1.088 79 R CA 0.942 56.438 56.100 -1.005 0.000 0.985 79 R CB -0.286 28.863 30.300 -1.918 0.000 0.880 79 R HN 0.161 nan 8.270 nan 0.000 0.451 80 R N 0.506 120.906 120.500 -0.166 0.000 2.241 80 R HA -0.105 4.198 4.340 -0.063 0.000 0.224 80 R C 1.082 177.410 176.300 0.046 0.000 1.101 80 R CA 1.054 57.141 56.100 -0.022 0.000 0.995 80 R CB -0.040 30.318 30.300 0.096 0.000 0.870 80 R HN 0.201 nan 8.270 nan 0.000 0.463 81 D N -0.316 120.154 120.400 0.117 0.000 2.221 81 D HA -0.162 4.440 4.640 -0.063 0.000 0.204 81 D C 1.164 177.408 176.300 -0.094 0.000 0.982 81 D CA 1.302 55.327 54.000 0.041 0.000 0.857 81 D CB -0.015 40.824 40.800 0.066 0.000 0.934 81 D HN 0.208 nan 8.370 nan 0.000 0.475 82 F N 0.141 120.060 119.950 -0.052 0.000 2.500 82 F HA 0.347 4.835 4.527 -0.065 0.000 0.285 82 F C 1.005 176.744 175.800 -0.102 0.000 1.088 82 F CA -0.013 57.953 58.000 -0.057 0.000 1.432 82 F CB 0.260 39.215 39.000 -0.075 0.000 1.131 82 F HN -0.214 nan 8.300 nan 0.000 0.582 83 A N -0.398 122.387 122.820 -0.058 0.000 2.522 83 A HA 0.400 4.682 4.320 -0.063 0.000 0.285 83 A C 0.158 177.466 177.584 -0.460 0.000 1.198 83 A CA -0.625 51.157 52.037 -0.425 0.000 0.742 83 A CB -0.656 17.770 19.000 -0.957 0.000 1.176 83 A HN 0.432 nan 8.150 nan 0.000 0.444 84 Y N 1.680 121.859 120.300 -0.201 0.000 2.256 84 Y HA -0.303 4.209 4.550 -0.063 0.000 0.288 84 Y C 1.437 177.229 175.900 -0.180 0.000 1.155 84 Y CA 2.040 60.062 58.100 -0.131 0.000 1.203 84 Y CB -0.939 37.479 38.460 -0.069 0.000 0.980 84 Y HN 0.744 nan 8.280 nan 0.000 0.530 85 Y N -1.789 117.907 120.300 -1.007 0.000 2.578 85 Y HA 0.059 4.574 4.550 -0.059 0.000 0.297 85 Y C 0.551 176.268 175.900 -0.304 0.000 1.176 85 Y CA -1.438 56.167 58.100 -0.825 0.000 1.315 85 Y CB -1.543 36.437 38.460 -0.800 0.000 1.031 85 Y HN 0.149 nan 8.280 nan 0.000 0.524 86 Y N 4.101 124.004 120.300 -0.661 0.000 2.745 86 Y HA 0.080 4.596 4.550 -0.057 0.000 0.335 86 Y C 0.707 176.379 175.900 -0.380 0.000 1.212 86 Y CA -0.450 57.351 58.100 -0.499 0.000 1.535 86 Y CB -0.128 37.999 38.460 -0.555 0.000 1.220 86 Y HN 0.334 nan 8.280 nan 0.000 0.531 87 K N 3.143 123.066 120.400 -0.795 0.000 3.257 87 K HA -0.244 4.038 4.320 -0.063 0.000 0.270 87 K C -0.240 176.195 176.600 -0.275 0.000 0.984 87 K CA 0.479 56.353 56.287 -0.688 0.000 0.739 87 K CB -0.610 31.169 32.500 -1.203 0.000 1.351 87 K HN 0.530 nan 8.250 nan 0.000 0.463 99 W N 1.292 122.674 121.300 0.138 0.000 3.022 99 W HA 0.574 5.196 4.660 -0.064 0.000 0.335 99 W C -1.018 175.486 176.519 -0.024 0.000 1.133 99 W CA -0.492 56.820 57.345 -0.055 0.000 1.219 99 W CB 1.805 31.068 29.460 -0.328 0.000 1.409 99 W HN 0.646 nan 8.180 nan 0.000 0.507 100 D N 3.473 123.488 120.400 -0.643 0.000 2.767 100 D HA 0.022 4.624 4.640 -0.063 0.000 0.231 100 D C 0.795 176.815 176.300 -0.467 0.000 1.105 100 D CA 0.175 53.899 54.000 -0.460 0.000 1.024 100 D CB -0.234 40.260 40.800 -0.510 0.000 1.123 100 D HN 0.393 nan 8.370 nan 0.000 0.470 101 W N 0.921 122.194 121.300 -0.046 0.000 2.335 101 W HA -0.147 4.474 4.660 -0.064 0.000 0.311 101 W C 2.338 178.981 176.519 0.207 0.000 1.213 101 W CA 1.046 58.494 57.345 0.172 0.000 1.274 101 W CB -0.312 29.411 29.460 0.438 0.000 1.148 101 W HN 0.345 nan 8.180 nan 0.000 0.498 102 E N 0.093 120.544 120.200 0.419 0.000 2.038 102 E HA -0.202 4.110 4.350 -0.063 0.000 0.195 102 E C 2.481 179.187 176.600 0.176 0.000 1.000 102 E CA 1.787 58.376 56.400 0.315 0.000 0.803 102 E CB -0.822 28.989 29.700 0.186 0.000 0.750 102 E HN 0.242 nan 8.360 nan 0.000 0.448 103 G N -0.030 108.785 108.800 0.026 0.000 2.469 103 G HA2 -0.328 3.594 3.960 -0.063 0.000 0.220 103 G HA3 -0.328 3.594 3.960 -0.063 0.000 0.220 103 G C 1.362 176.222 174.900 -0.066 0.000 1.136 103 G CA 1.199 46.259 45.100 -0.066 0.000 0.759 103 G HN 0.441 nan 8.290 nan 0.000 0.562 104 Y N 0.689 120.849 120.300 -0.232 0.000 2.084 104 Y HA -0.012 4.499 4.550 -0.064 0.000 0.279 104 Y C 2.555 178.447 175.900 -0.012 0.000 1.119 104 Y CA 1.625 59.597 58.100 -0.212 0.000 1.101 104 Y CB -0.556 37.672 38.460 -0.387 0.000 0.989 104 Y HN 0.132 nan 8.280 nan 0.000 0.484 105 F N 1.244 121.384 119.950 0.318 0.000 2.147 105 F HA -0.269 4.220 4.527 -0.063 0.000 0.301 105 F C 2.594 178.493 175.800 0.165 0.000 1.084 105 F CA 2.036 60.217 58.000 0.302 0.000 1.268 105 F CB -0.999 38.221 39.000 0.368 0.000 1.009 105 F HN 0.271 nan 8.300 nan 0.000 0.486 106 E N -0.042 120.290 120.200 0.221 0.000 2.038 106 E HA -0.187 4.125 4.350 -0.063 0.000 0.195 106 E C 2.268 178.904 176.600 0.060 0.000 1.000 106 E CA 1.707 58.164 56.400 0.096 0.000 0.803 106 E CB -0.105 29.627 29.700 0.053 0.000 0.750 106 E HN 0.309 nan 8.360 nan 0.000 0.448 107 S N 0.046 115.732 115.700 -0.023 0.000 2.414 107 S HA -0.115 4.317 4.470 -0.063 0.000 0.227 107 S C 2.100 176.656 174.600 -0.074 0.000 1.022 107 S CA 0.955 59.122 58.200 -0.056 0.000 0.958 107 S CB -0.070 63.069 63.200 -0.101 0.000 0.797 107 S HN 0.411 nan 8.310 nan 0.000 0.493 108 S N 1.475 117.051 115.700 -0.206 0.000 2.383 108 S HA -0.141 4.292 4.470 -0.063 0.000 0.227 108 S C 1.539 176.131 174.600 -0.013 0.000 1.026 108 S CA 1.155 59.220 58.200 -0.226 0.000 0.981 108 S CB -0.713 62.130 63.200 -0.595 0.000 0.818 108 S HN 0.531 nan 8.310 nan 0.000 0.472 109 H N 1.197 120.273 119.070 0.011 0.000 2.456 109 H HA 0.191 4.710 4.556 -0.062 0.000 0.296 109 H C 2.129 177.487 175.328 0.050 0.000 1.079 109 H CA 1.616 57.703 56.048 0.065 0.000 1.322 109 H CB -0.024 29.787 29.762 0.083 0.000 1.388 109 H HN 0.467 nan 8.280 nan 0.000 0.538 110 K N -0.117 120.365 120.400 0.138 0.000 2.262 110 K HA 0.007 4.289 4.320 -0.063 0.000 0.200 110 K C 1.624 178.268 176.600 0.074 0.000 1.049 110 K CA 0.394 56.734 56.287 0.089 0.000 0.979 110 K CB 0.430 32.969 32.500 0.066 0.000 0.773 110 K HN 0.057 nan 8.250 nan 0.000 0.474 111 V N 1.684 121.643 119.914 0.074 0.000 2.591 111 V HA -0.196 3.886 4.120 -0.063 0.000 0.249 111 V C 2.181 178.343 176.094 0.113 0.000 1.053 111 V CA 0.954 63.314 62.300 0.099 0.000 1.068 111 V CB -0.273 31.613 31.823 0.105 0.000 0.689 111 V HN 0.304 nan 8.190 nan 0.000 0.462 112 I N 0.583 121.216 120.570 0.106 0.000 2.163 112 I HA -0.223 3.909 4.170 -0.063 0.000 0.243 112 I C 2.288 178.449 176.117 0.072 0.000 1.085 112 I CA 1.769 63.137 61.300 0.112 0.000 1.347 112 I CB -1.161 36.888 38.000 0.082 0.000 1.044 112 I HN 0.340 nan 8.210 nan 0.000 0.408 113 D N 0.745 121.175 120.400 0.050 0.000 2.182 113 D HA -0.177 4.425 4.640 -0.063 0.000 0.201 113 D C 2.111 178.375 176.300 -0.060 0.000 0.986 113 D CA 0.996 55.001 54.000 0.007 0.000 0.847 113 D CB -0.127 40.681 40.800 0.014 0.000 0.942 113 D HN 0.478 nan 8.370 nan 0.000 0.467 114 E N -0.097 120.082 120.200 -0.035 0.000 2.208 114 E HA -0.039 4.273 4.350 -0.063 0.000 0.193 114 E C 2.232 178.769 176.600 -0.105 0.000 0.988 114 E CA 0.202 56.538 56.400 -0.107 0.000 0.828 114 E CB 0.089 29.762 29.700 -0.045 0.000 0.763 114 E HN 0.299 nan 8.360 nan 0.000 0.478 115 L N 0.865 122.099 121.223 0.020 0.000 2.072 115 L HA -0.152 4.150 4.340 -0.063 0.000 0.205 115 L C 2.193 179.101 176.870 0.063 0.000 1.079 115 L CA 1.171 56.068 54.840 0.095 0.000 0.752 115 L CB -0.306 41.829 42.059 0.127 0.000 0.906 115 L HN 0.020 nan 8.230 nan 0.000 0.436 116 K N 0.220 120.641 120.400 0.034 0.000 2.280 116 K HA -0.088 4.195 4.320 -0.063 0.000 0.202 116 K C 2.094 178.630 176.600 -0.107 0.000 1.047 116 K CA 1.181 57.502 56.287 0.057 0.000 0.942 116 K CB -0.148 32.382 32.500 0.049 0.000 0.739 116 K HN 0.288 nan 8.250 nan 0.000 0.457 117 A N 0.240 122.884 122.820 -0.294 0.000 1.887 117 A HA -0.021 4.262 4.320 -0.063 0.000 0.212 117 A C 1.413 178.620 177.584 -0.629 0.000 1.198 117 A CA 0.870 52.539 52.037 -0.613 0.000 0.628 117 A CB -0.181 18.178 19.000 -1.068 0.000 0.847 117 A HN 0.238 nan 8.150 nan 0.000 0.449 118 Y N -1.782 118.437 120.300 -0.135 0.000 2.609 118 Y HA 0.348 4.861 4.550 -0.062 0.000 0.281 118 Y C 0.960 176.856 175.900 -0.007 0.000 1.132 118 Y CA -0.602 57.450 58.100 -0.081 0.000 1.264 118 Y CB -0.248 38.123 38.460 -0.150 0.000 1.325 118 Y HN 0.012 nan 8.280 nan 0.000 0.514 119 M N 2.594 122.296 119.600 0.171 0.000 2.245 119 M HA 0.152 4.594 4.480 -0.063 0.000 0.330 119 M C -2.139 174.097 176.300 -0.108 0.000 1.098 119 M CA -2.448 52.903 55.300 0.085 0.000 1.172 119 M CB -0.470 32.301 32.600 0.285 0.000 1.467 119 M HN -0.045 nan 8.290 nan 0.000 0.454 120 P HA 0.203 nan 4.420 nan 0.000 0.236 120 P C -1.402 175.595 177.300 -0.506 0.000 1.709 120 P CA 0.247 63.105 63.100 -0.404 0.000 0.942 120 P CB -0.454 31.012 31.700 -0.390 0.000 1.615 121 Y N -0.758 119.540 120.300 -0.004 0.000 2.468 121 Y HA 0.409 4.920 4.550 -0.065 0.000 0.342 121 Y C 0.920 176.675 175.900 -0.241 0.000 1.021 121 Y CA -1.586 56.456 58.100 -0.097 0.000 1.079 121 Y CB 1.206 39.606 38.460 -0.101 0.000 1.226 121 Y HN -0.212 nan 8.280 nan 0.000 0.460 122 I N 3.491 123.908 120.570 -0.254 0.000 2.363 122 I HA 0.120 4.252 4.170 -0.063 0.000 0.292 122 I C -0.690 175.123 176.117 -0.507 0.000 1.075 122 I CA -0.364 60.457 61.300 -0.799 0.000 1.333 122 I CB 0.258 37.852 38.000 -0.676 0.000 1.415 122 I HN 0.281 nan 8.210 nan 0.000 0.502 123 V N 7.913 127.514 119.914 -0.521 0.000 2.320 123 V HA 0.190 4.272 4.120 -0.063 0.000 0.265 123 V C 0.552 176.621 176.094 -0.042 0.000 1.048 123 V CA -0.577 61.653 62.300 -0.117 0.000 0.865 123 V CB 0.841 32.712 31.823 0.079 0.000 1.043 123 V HN 0.583 nan 8.190 nan 0.000 0.474 124 M N 4.438 123.923 119.600 -0.191 0.000 2.341 124 M HA 0.289 4.731 4.480 -0.063 0.000 0.336 124 M C -0.263 175.652 176.300 -0.640 0.000 1.489 124 M CA 0.274 55.275 55.300 -0.498 0.000 1.278 124 M CB -0.485 31.709 32.600 -0.677 0.000 1.657 124 M HN 0.608 nan 8.290 nan 0.000 0.455 125 D N 4.985 125.046 120.400 -0.565 0.000 2.402 125 D HA 0.527 5.129 4.640 -0.063 0.000 0.252 125 D C -1.386 174.738 176.300 -0.294 0.000 1.294 125 D CA -0.154 53.684 54.000 -0.269 0.000 0.948 125 D CB 0.770 41.553 40.800 -0.029 0.000 1.202 125 D HN 0.507 nan 8.370 nan 0.000 0.561 126 I N 1.767 122.238 120.570 -0.164 0.000 2.533 126 I HA 0.241 4.374 4.170 -0.063 0.000 0.290 126 I C -0.098 176.082 176.117 0.104 0.000 1.056 126 I CA -1.136 60.072 61.300 -0.153 0.000 1.057 126 I CB 2.081 39.738 38.000 -0.572 0.000 1.240 126 I HN 0.178 nan 8.210 nan 0.000 0.423 127 D N 5.791 126.264 120.400 0.121 0.000 2.488 127 D HA 0.041 4.643 4.640 -0.063 0.000 0.238 127 D C 0.519 177.010 176.300 0.318 0.000 1.138 127 D CA 0.987 55.092 54.000 0.176 0.000 0.873 127 D CB 0.571 41.446 40.800 0.124 0.000 1.183 127 D HN 0.581 nan 8.370 nan 0.000 0.458 128 K N 0.844 121.367 120.400 0.205 0.000 3.500 128 K HA -0.253 4.030 4.320 -0.063 0.000 0.313 128 K C -0.672 176.099 176.600 0.285 0.000 1.338 128 K CA 0.775 57.159 56.287 0.162 0.000 0.963 128 K CB -1.545 31.074 32.500 0.198 0.000 1.267 128 K HN 0.421 nan 8.250 nan 0.000 0.448 129 Y N 1.659 122.075 120.300 0.193 0.000 2.360 129 Y HA 0.311 4.802 4.550 -0.098 0.000 0.337 129 Y C 0.647 176.677 175.900 0.217 0.000 1.039 129 Y CA -0.958 57.292 58.100 0.249 0.000 1.109 129 Y CB 1.192 39.738 38.460 0.143 0.000 1.201 129 Y HN -0.031 nan 8.280 nan 0.000 0.458 130 E N 1.049 121.430 120.200 0.303 0.000 2.242 130 E HA 0.500 4.812 4.350 -0.063 0.000 0.275 130 E C 0.296 177.074 176.600 0.297 0.000 1.002 130 E CA -0.383 56.191 56.400 0.290 0.000 0.841 130 E CB 1.630 31.488 29.700 0.263 0.000 1.109 130 E HN 0.795 nan 8.360 nan 0.000 0.394 131 A N 2.895 125.931 122.820 0.360 0.000 1.948 131 A HA -0.267 4.015 4.320 -0.063 0.000 0.220 131 A C 1.627 179.414 177.584 0.339 0.000 1.177 131 A CA 1.813 54.097 52.037 0.410 0.000 0.636 131 A CB -0.555 18.634 19.000 0.315 0.000 0.815 131 A HN 0.558 nan 8.150 nan 0.000 0.449 132 N N 0.535 119.412 118.700 0.295 0.000 2.289 132 N HA -0.099 4.603 4.740 -0.063 0.000 0.184 132 N C 1.043 176.570 175.510 0.028 0.000 1.016 132 N CA 1.401 54.607 53.050 0.260 0.000 0.872 132 N CB -0.280 38.313 38.487 0.176 0.000 0.973 132 N HN 0.514 nan 8.380 nan 0.000 0.433 133 D N -0.207 120.216 120.400 0.038 0.000 2.085 133 D HA -0.080 4.522 4.640 -0.063 0.000 0.199 133 D C 1.770 178.010 176.300 -0.099 0.000 0.981 133 D CA 0.973 54.944 54.000 -0.049 0.000 0.834 133 D CB -0.514 40.292 40.800 0.010 0.000 0.992 133 D HN 0.420 nan 8.370 nan 0.000 0.457 134 H N 0.902 120.038 119.070 0.109 0.000 2.289 134 H HA -0.085 4.435 4.556 -0.060 0.000 0.296 134 H C 2.578 177.908 175.328 0.003 0.000 1.091 134 H CA 0.789 56.875 56.048 0.063 0.000 1.274 134 H CB -0.453 29.349 29.762 0.066 0.000 1.364 134 H HN 0.181 nan 8.280 nan 0.000 0.490 135 I N 0.933 121.575 120.570 0.121 0.000 2.118 135 I HA -0.291 3.841 4.170 -0.063 0.000 0.241 135 I C 2.955 179.021 176.117 -0.084 0.000 1.070 135 I CA 1.182 62.474 61.300 -0.014 0.000 1.327 135 I CB -0.487 37.461 38.000 -0.087 0.000 1.034 135 I HN 0.190 nan 8.210 nan 0.000 0.405 136 A N 0.296 123.011 122.820 -0.175 0.000 1.908 136 A HA -0.171 4.112 4.320 -0.063 0.000 0.218 136 A C 2.424 179.898 177.584 -0.184 0.000 1.181 136 A CA 2.056 53.896 52.037 -0.327 0.000 0.627 136 A CB -0.969 17.521 19.000 -0.849 0.000 0.818 136 A HN 0.280 nan 8.150 nan 0.000 0.445 137 V N -0.101 119.737 119.914 -0.126 0.000 2.323 137 V HA -0.191 3.892 4.120 -0.063 0.000 0.244 137 V C 2.555 178.584 176.094 -0.107 0.000 1.041 137 V CA 1.782 64.023 62.300 -0.100 0.000 1.025 137 V CB -0.686 31.103 31.823 -0.057 0.000 0.656 137 V HN 0.561 nan 8.190 nan 0.000 0.451 138 L N -0.464 120.733 121.223 -0.044 0.000 2.056 138 L HA -0.126 4.176 4.340 -0.063 0.000 0.207 138 L C 2.497 179.400 176.870 0.055 0.000 1.078 138 L CA 0.996 55.853 54.840 0.029 0.000 0.749 138 L CB -0.731 41.370 42.059 0.071 0.000 0.901 138 L HN 0.180 nan 8.230 nan 0.000 0.433 139 V N 0.374 120.259 119.914 -0.049 0.000 2.392 139 V HA -0.333 3.750 4.120 -0.063 0.000 0.249 139 V C 2.618 178.584 176.094 -0.214 0.000 1.059 139 V CA 2.025 64.271 62.300 -0.090 0.000 1.051 139 V CB -0.544 31.216 31.823 -0.105 0.000 0.658 139 V HN 0.469 nan 8.190 nan 0.000 0.455 140 K N 0.428 120.632 120.400 -0.327 0.000 2.007 140 K HA -0.209 4.073 4.320 -0.063 0.000 0.206 140 K C 2.333 178.773 176.600 -0.265 0.000 1.047 140 K CA 1.742 57.742 56.287 -0.478 0.000 0.937 140 K CB -0.218 32.049 32.500 -0.388 0.000 0.718 140 K HN 0.363 nan 8.250 nan 0.000 0.438 141 K N -0.209 120.031 120.400 -0.266 0.000 2.020 141 K HA -0.176 4.106 4.320 -0.063 0.000 0.212 141 K C 1.835 178.193 176.600 -0.403 0.000 1.050 141 K CA 2.007 58.056 56.287 -0.395 0.000 0.929 141 K CB -0.203 31.908 32.500 -0.649 0.000 0.714 141 K HN 0.129 nan 8.250 nan 0.000 0.443 142 F N 0.180 120.036 119.950 -0.158 0.000 2.512 142 F HA 0.033 4.534 4.527 -0.043 0.000 0.296 142 F C 2.723 178.538 175.800 0.025 0.000 1.110 142 F CA 0.700 58.626 58.000 -0.123 0.000 1.446 142 F CB -0.268 38.545 39.000 -0.312 0.000 1.092 142 F HN 0.100 nan 8.300 nan 0.000 0.554 143 S N 0.283 116.061 115.700 0.130 0.000 2.402 143 S HA -0.069 4.363 4.470 -0.063 0.000 0.229 143 S C 1.814 176.492 174.600 0.131 0.000 1.021 143 S CA 1.011 59.291 58.200 0.133 0.000 0.974 143 S CB -0.273 62.983 63.200 0.094 0.000 0.800 143 S HN 0.379 nan 8.310 nan 0.000 0.484 144 L N 0.542 121.816 121.223 0.086 0.000 2.558 144 L HA 0.268 4.571 4.340 -0.063 0.000 0.225 144 L C 1.688 178.600 176.870 0.070 0.000 1.128 144 L CA 0.467 55.354 54.840 0.079 0.000 0.868 144 L CB -0.186 41.906 42.059 0.054 0.000 1.006 144 L HN 0.308 nan 8.230 nan 0.000 0.454 145 E N 0.115 120.384 120.200 0.114 0.000 2.463 145 E HA 0.132 4.444 4.350 -0.063 0.000 0.193 145 E C 1.283 177.977 176.600 0.156 0.000 1.041 145 E CA 0.429 56.926 56.400 0.162 0.000 0.879 145 E CB 0.539 30.379 29.700 0.233 0.000 0.997 145 E HN 0.461 nan 8.360 nan 0.000 0.478 146 G N 1.547 110.410 108.800 0.106 0.000 2.176 146 G HA2 -0.220 3.702 3.960 -0.063 0.000 0.232 146 G HA3 -0.220 3.702 3.960 -0.063 0.000 0.232 146 G C 0.116 174.961 174.900 -0.091 0.000 0.986 146 G CA -0.237 44.843 45.100 -0.033 0.000 0.643 146 G HN 0.375 nan 8.290 nan 0.000 0.522 147 H N 1.078 120.176 119.070 0.047 0.000 2.607 147 H HA 0.369 4.890 4.556 -0.059 0.000 0.367 147 H C 0.687 176.048 175.328 0.056 0.000 1.181 147 H CA 0.673 56.751 56.048 0.050 0.000 1.402 147 H CB 0.805 30.634 29.762 0.113 0.000 1.474 147 H HN 0.544 nan 8.280 nan 0.000 0.596 148 K N 2.043 122.550 120.400 0.179 0.000 2.211 148 K HA 0.408 4.690 4.320 -0.063 0.000 0.275 148 K C -0.741 176.084 176.600 0.375 0.000 1.024 148 K CA -0.621 55.793 56.287 0.211 0.000 0.887 148 K CB 1.145 33.708 32.500 0.105 0.000 1.084 148 K HN 0.258 nan 8.250 nan 0.000 0.463 149 I N 4.229 124.963 120.570 0.274 0.000 2.404 149 I HA 0.255 4.387 4.170 -0.063 0.000 0.293 149 I C -0.774 175.264 176.117 -0.132 0.000 0.992 149 I CA -1.064 60.296 61.300 0.100 0.000 1.149 149 I CB 1.202 39.227 38.000 0.041 0.000 1.315 149 I HN 0.680 nan 8.210 nan 0.000 0.446 150 L N 8.171 129.090 121.223 -0.507 0.000 2.294 150 L HA 0.560 4.862 4.340 -0.063 0.000 0.283 150 L C -0.638 176.048 176.870 -0.307 0.000 1.015 150 L CA -0.030 54.424 54.840 -0.643 0.000 0.831 150 L CB 0.793 42.014 42.059 -1.395 0.000 1.217 150 L HN 0.369 nan 8.230 nan 0.000 0.420 151 I N 6.410 126.879 120.570 -0.169 0.000 2.312 151 I HA 0.271 4.403 4.170 -0.063 0.000 0.291 151 I C -0.120 175.949 176.117 -0.081 0.000 1.031 151 I CA -0.189 61.008 61.300 -0.171 0.000 1.293 151 I CB 0.865 38.736 38.000 -0.215 0.000 1.403 151 I HN 0.510 nan 8.210 nan 0.000 0.484 152 I N 6.173 126.698 120.570 -0.077 0.000 2.281 152 I HA 0.260 4.393 4.170 -0.063 0.000 0.293 152 I C 0.247 176.372 176.117 0.012 0.000 1.085 152 I CA 0.318 61.637 61.300 0.032 0.000 1.257 152 I CB 0.610 38.651 38.000 0.068 0.000 1.430 152 I HN 0.594 nan 8.210 nan 0.000 0.489 153 S N 3.106 118.827 115.700 0.035 0.000 2.586 153 S HA 0.209 4.641 4.470 -0.063 0.000 0.277 153 S C 0.377 175.038 174.600 0.103 0.000 1.131 153 S CA -0.326 57.929 58.200 0.091 0.000 0.848 153 S CB 1.394 64.696 63.200 0.170 0.000 1.091 153 S HN 0.584 nan 8.310 nan 0.000 0.453 154 S N 1.066 116.816 115.700 0.083 0.000 2.556 154 S HA 0.214 4.647 4.470 -0.063 0.000 0.216 154 S C 0.183 174.844 174.600 0.102 0.000 0.970 154 S CA -0.074 58.149 58.200 0.038 0.000 0.912 154 S CB -0.157 63.007 63.200 -0.061 0.000 0.790 154 S HN 0.684 nan 8.310 nan 0.000 0.504 155 D N 2.548 123.068 120.400 0.200 0.000 2.363 155 D HA 0.249 4.852 4.640 -0.063 0.000 0.263 155 D C 1.336 177.705 176.300 0.115 0.000 1.258 155 D CA 0.272 54.348 54.000 0.127 0.000 0.907 155 D CB 0.952 41.806 40.800 0.090 0.000 1.107 155 D HN 0.260 nan 8.370 nan 0.000 0.495 156 G N 3.594 112.408 108.800 0.024 0.000 2.498 156 G HA2 -0.248 3.674 3.960 -0.063 0.000 0.219 156 G HA3 -0.248 3.674 3.960 -0.063 0.000 0.219 156 G C 1.192 176.057 174.900 -0.058 0.000 1.119 156 G CA 0.113 45.215 45.100 0.004 0.000 0.766 156 G HN 0.459 nan 8.290 nan 0.000 0.552 157 D N 0.506 120.814 120.400 -0.154 0.000 2.221 157 D HA -0.088 4.514 4.640 -0.063 0.000 0.204 157 D C 1.653 177.891 176.300 -0.104 0.000 0.982 157 D CA 0.512 54.375 54.000 -0.229 0.000 0.857 157 D CB -0.283 40.325 40.800 -0.320 0.000 0.934 157 D HN 0.383 nan 8.370 nan 0.000 0.475 158 F N 0.604 120.674 119.950 0.200 0.000 2.771 158 F HA -0.023 4.460 4.527 -0.073 0.000 0.299 158 F C 2.319 178.190 175.800 0.118 0.000 1.177 158 F CA 0.659 58.839 58.000 0.300 0.000 1.450 158 F CB -1.050 38.121 39.000 0.285 0.000 1.114 158 F HN -0.046 nan 8.300 nan 0.000 0.587 159 T N -2.935 111.567 114.554 -0.087 0.000 2.977 159 T HA -0.210 4.103 4.350 -0.063 0.000 0.271 159 T C 1.642 176.306 174.700 -0.059 0.000 1.105 159 T CA 0.917 62.711 62.100 -0.510 0.000 1.116 159 T CB -0.372 68.278 68.868 -0.362 0.000 0.878 159 T HN 0.388 nan 8.240 nan 0.000 0.509 160 Q N 0.434 120.292 119.800 0.097 0.000 2.291 160 Q HA 0.133 4.435 4.340 -0.063 0.000 0.205 160 Q C 1.915 178.145 176.000 0.384 0.000 0.970 160 Q CA 0.900 56.801 55.803 0.163 0.000 0.876 160 Q CB -0.301 28.457 28.738 0.034 0.000 0.935 160 Q HN 0.571 nan 8.270 nan 0.000 0.455 161 L N -1.176 120.368 121.223 0.535 0.000 2.590 161 L HA 0.062 4.364 4.340 -0.063 0.000 0.227 161 L C 1.207 178.469 176.870 0.653 0.000 1.099 161 L CA -0.039 55.211 54.840 0.683 0.000 0.872 161 L CB 0.010 42.396 42.059 0.544 0.000 1.088 161 L HN 0.141 nan 8.230 nan 0.000 0.479 162 H N 1.229 120.478 119.070 0.297 0.000 2.543 162 H HA -0.129 4.387 4.556 -0.066 0.000 0.286 162 H C 1.999 177.418 175.328 0.151 0.000 1.037 162 H CA 0.836 57.010 56.048 0.211 0.000 1.250 162 H CB -0.155 29.708 29.762 0.168 0.000 1.373 162 H HN 0.421 nan 8.280 nan 0.000 0.580 163 K N -0.325 120.209 120.400 0.224 0.000 2.296 163 K HA -0.073 4.209 4.320 -0.063 0.000 0.200 163 K C -0.159 176.398 176.600 -0.070 0.000 1.048 163 K CA 0.418 56.710 56.287 0.008 0.000 0.966 163 K CB 0.012 32.432 32.500 -0.134 0.000 0.754 163 K HN 0.141 nan 8.250 nan 0.000 0.466 164 Y N 2.569 122.939 120.300 0.117 0.000 2.336 164 Y HA 0.206 4.726 4.550 -0.050 0.000 0.331 164 Y C -2.058 173.884 175.900 0.069 0.000 1.211 164 Y CA -2.873 55.280 58.100 0.089 0.000 1.346 164 Y CB 0.205 38.723 38.460 0.097 0.000 1.271 164 Y HN -0.008 nan 8.280 nan 0.000 0.538 165 P HA 0.008 nan 4.420 nan 0.000 0.268 165 P C -0.786 176.584 177.300 0.117 0.000 1.205 165 P CA 0.167 63.338 63.100 0.118 0.000 0.771 165 P CB 0.238 31.995 31.700 0.095 0.000 0.858 166 N N -0.825 117.922 118.700 0.078 0.000 2.738 166 N HA -0.120 4.582 4.740 -0.063 0.000 0.249 166 N C -1.108 174.464 175.510 0.103 0.000 1.047 166 N CA -0.042 53.055 53.050 0.078 0.000 0.707 166 N CB -1.530 37.002 38.487 0.076 0.000 0.937 166 N HN 0.091 nan 8.380 nan 0.000 0.545 167 V N 0.570 120.527 119.914 0.071 0.000 2.349 167 V HA 0.302 4.385 4.120 -0.063 0.000 0.284 167 V C 0.170 176.219 176.094 -0.075 0.000 1.014 167 V CA -0.459 61.862 62.300 0.035 0.000 0.826 167 V CB 1.622 33.500 31.823 0.093 0.000 1.009 167 V HN 0.124 nan 8.190 nan 0.000 0.431 168 K N 3.412 123.785 120.400 -0.045 0.000 2.208 168 K HA 0.673 4.956 4.320 -0.063 0.000 0.247 168 K C -0.790 175.849 176.600 0.064 0.000 0.953 168 K CA -0.762 55.516 56.287 -0.015 0.000 0.837 168 K CB 2.770 35.318 32.500 0.081 0.000 1.131 168 K HN 0.644 nan 8.250 nan 0.000 0.431 169 Q N 2.286 122.207 119.800 0.201 0.000 2.356 169 Q HA 0.250 4.553 4.340 -0.063 0.000 0.270 169 Q C -1.835 174.410 176.000 0.408 0.000 1.058 169 Q CA -0.754 55.210 55.803 0.268 0.000 0.802 169 Q CB 1.690 30.630 28.738 0.337 0.000 1.303 169 Q HN 0.725 nan 8.270 nan 0.000 0.444 170 W N 4.525 125.821 121.300 -0.006 0.000 2.424 170 W HA 0.379 5.000 4.660 -0.066 0.000 0.318 170 W C -1.307 175.128 176.519 -0.140 0.000 1.016 170 W CA -0.683 56.517 57.345 -0.243 0.000 1.268 170 W CB 1.861 31.008 29.460 -0.520 0.000 1.297 170 W HN 0.671 nan 8.180 nan 0.000 0.428 171 S N 7.750 123.056 115.700 -0.657 0.000 2.430 171 S HA 0.180 4.613 4.470 -0.063 0.000 0.282 171 S C -1.417 172.679 174.600 -0.841 0.000 1.186 171 S CA -0.869 57.002 58.200 -0.549 0.000 1.060 171 S CB 1.237 64.225 63.200 -0.354 0.000 0.966 171 S HN 0.391 nan 8.310 nan 0.000 0.501 172 P HA -0.099 nan 4.420 nan 0.000 0.215 172 P C 1.555 178.757 177.300 -0.164 0.000 1.157 172 P CA 0.715 63.719 63.100 -0.160 0.000 0.863 172 P CB 0.025 31.740 31.700 0.024 0.000 0.787 173 M N -0.705 118.745 119.600 -0.250 0.000 2.059 173 M HA -0.158 4.284 4.480 -0.063 0.000 0.259 173 M C 1.706 177.861 176.300 -0.243 0.000 1.072 173 M CA 2.059 57.188 55.300 -0.286 0.000 1.117 173 M CB -1.555 30.780 32.600 -0.442 0.000 1.320 173 M HN 0.001 nan 8.290 nan 0.000 0.408 174 H N -0.430 118.514 119.070 -0.210 0.000 2.539 174 H HA 0.190 4.708 4.556 -0.063 0.000 0.267 174 H C -0.291 174.873 175.328 -0.273 0.000 0.982 174 H CA -0.110 55.820 56.048 -0.198 0.000 1.146 174 H CB 0.022 29.680 29.762 -0.175 0.000 1.382 174 H HN 0.309 nan 8.280 nan 0.000 0.577 175 K N 1.256 121.442 120.400 -0.357 0.000 3.257 175 K HA -0.231 4.052 4.320 -0.063 0.000 0.270 175 K C -0.682 175.423 176.600 -0.825 0.000 0.984 175 K CA 0.667 56.624 56.287 -0.549 0.000 0.739 175 K CB -1.066 31.476 32.500 0.069 0.000 1.351 175 K HN 0.532 nan 8.250 nan 0.000 0.463 176 K N -1.612 118.080 120.400 -1.180 0.000 2.469 176 K HA 0.601 4.883 4.320 -0.063 0.000 0.268 176 K C -0.939 175.264 176.600 -0.661 0.000 1.027 176 K CA -1.256 54.639 56.287 -0.652 0.000 0.893 176 K CB 0.888 33.280 32.500 -0.181 0.000 1.460 176 K HN 0.051 nan 8.250 nan 0.000 0.449 177 W N 0.518 121.848 121.300 0.050 0.000 2.375 177 W HA 0.462 5.082 4.660 -0.066 0.000 0.336 177 W C -0.536 176.043 176.519 0.100 0.000 1.160 177 W CA -0.803 56.641 57.345 0.166 0.000 1.266 177 W CB 1.438 31.036 29.460 0.231 0.000 1.195 177 W HN 0.111 nan 8.180 nan 0.000 0.599 178 V N 3.622 123.787 119.914 0.417 0.000 2.288 178 V HA 0.252 4.334 4.120 -0.063 0.000 0.266 178 V C -0.660 175.670 176.094 0.392 0.000 1.048 178 V CA -1.019 61.485 62.300 0.340 0.000 0.842 178 V CB -0.257 31.783 31.823 0.362 0.000 1.064 178 V HN 0.370 nan 8.190 nan 0.000 0.472 179 K N 5.212 125.781 120.400 0.282 0.000 2.323 179 K HA 0.821 5.104 4.320 -0.063 0.000 0.259 179 K C -1.008 175.698 176.600 0.177 0.000 0.947 179 K CA -0.373 56.059 56.287 0.243 0.000 0.819 179 K CB 2.220 34.821 32.500 0.170 0.000 1.109 179 K HN 0.344 nan 8.250 nan 0.000 0.429 184 S N 0.931 116.642 115.700 0.019 0.000 2.555 184 S HA 0.332 4.765 4.470 -0.063 0.000 0.230 184 S C 2.396 176.998 174.600 0.003 0.000 0.978 184 S CA 1.659 59.866 58.200 0.012 0.000 0.934 184 S CB -0.213 62.997 63.200 0.016 0.000 0.766 184 S HN 0.879 nan 8.310 nan 0.000 0.533 185 A N 1.164 123.986 122.820 0.003 0.000 1.930 185 A HA 0.040 4.322 4.320 -0.063 0.000 0.215 185 A C 1.905 179.479 177.584 -0.016 0.000 1.176 185 A CA 1.119 53.147 52.037 -0.016 0.000 0.632 185 A CB -0.477 18.516 19.000 -0.013 0.000 0.819 185 A HN 0.658 nan 8.150 nan 0.000 0.445 186 E N 0.043 120.243 120.200 -0.001 0.000 2.058 186 E HA -0.199 4.113 4.350 -0.063 0.000 0.194 186 E C 1.823 178.422 176.600 -0.001 0.000 0.997 186 E CA 1.446 57.848 56.400 0.003 0.000 0.801 186 E CB -0.362 29.345 29.700 0.013 0.000 0.746 186 E HN 0.697 nan 8.360 nan 0.000 0.450 187 I N 1.439 122.009 120.570 -0.001 0.000 2.179 187 I HA -0.270 3.863 4.170 -0.063 0.000 0.242 187 I C 1.893 178.002 176.117 -0.014 0.000 1.088 187 I CA 1.083 62.381 61.300 -0.003 0.000 1.357 187 I CB -0.335 37.664 38.000 -0.002 0.000 1.051 187 I HN 0.032 nan 8.210 nan 0.000 0.409 188 D N 0.406 120.792 120.400 -0.023 0.000 2.106 188 D HA -0.243 4.359 4.640 -0.063 0.000 0.191 188 D C 2.207 178.475 176.300 -0.054 0.000 0.997 188 D CA 1.429 55.406 54.000 -0.039 0.000 0.834 188 D CB -0.744 40.027 40.800 -0.049 0.000 0.956 188 D HN 0.395 nan 8.370 nan 0.000 0.448 189 C N 0.235 119.497 119.300 -0.064 0.000 2.413 189 C HA -0.183 4.239 4.460 -0.063 0.000 0.277 189 C C 2.656 177.610 174.990 -0.060 0.000 1.228 189 C CA 1.295 60.260 59.018 -0.089 0.000 1.731 189 C CB -1.042 26.646 27.740 -0.087 0.000 2.042 189 C HN 0.298 nan 8.230 nan 0.000 0.468 190 M N 0.963 120.550 119.600 -0.021 0.000 2.202 190 M HA -0.094 4.348 4.480 -0.063 0.000 0.262 190 M C 1.999 178.303 176.300 0.007 0.000 1.063 190 M CA 2.262 57.570 55.300 0.014 0.000 1.097 190 M CB -0.990 31.634 32.600 0.039 0.000 1.382 190 M HN 0.482 nan 8.290 nan 0.000 0.413 191 T N 0.393 114.941 114.554 -0.010 0.000 2.708 191 T HA -0.150 4.162 4.350 -0.063 0.000 0.266 191 T C 1.786 176.478 174.700 -0.014 0.000 1.037 191 T CA 1.687 63.781 62.100 -0.010 0.000 1.146 191 T CB -0.163 68.695 68.868 -0.016 0.000 0.865 191 T HN 0.456 nan 8.240 nan 0.000 0.435 192 K N 0.525 120.904 120.400 -0.034 0.000 2.148 192 K HA 0.088 4.370 4.320 -0.063 0.000 0.204 192 K C 2.220 178.797 176.600 -0.037 0.000 1.050 192 K CA 0.899 57.163 56.287 -0.040 0.000 0.942 192 K CB -0.260 32.196 32.500 -0.073 0.000 0.724 192 K HN 0.363 nan 8.250 nan 0.000 0.446 193 I N 0.952 121.493 120.570 -0.048 0.000 2.315 193 I HA -0.260 3.872 4.170 -0.063 0.000 0.248 193 I C 2.065 178.182 176.117 -0.001 0.000 1.117 193 I CA 1.251 62.514 61.300 -0.061 0.000 1.404 193 I CB -0.114 37.839 38.000 -0.077 0.000 1.071 193 I HN 0.126 nan 8.210 nan 0.000 0.419 194 L N -0.180 121.062 121.223 0.031 0.000 2.253 194 L HA -0.004 4.299 4.340 -0.063 0.000 0.205 194 L C 2.091 178.967 176.870 0.010 0.000 1.078 194 L CA 0.802 55.668 54.840 0.043 0.000 0.805 194 L CB -0.211 41.874 42.059 0.044 0.000 0.963 194 L HN 0.060 nan 8.230 nan 0.000 0.459 195 K N 0.080 120.485 120.400 0.007 0.000 2.361 195 K HA 0.255 4.538 4.320 -0.063 0.000 0.194 195 K C 0.780 177.407 176.600 0.045 0.000 1.032 195 K CA 0.447 56.740 56.287 0.009 0.000 1.048 195 K CB 0.681 33.187 32.500 0.010 0.000 0.842 195 K HN 0.290 nan 8.250 nan 0.000 0.526 196 G N 2.006 110.834 108.800 0.046 0.000 2.725 196 G HA2 -0.224 3.699 3.960 -0.063 0.000 0.220 196 G HA3 -0.224 3.699 3.960 -0.063 0.000 0.220 196 G C -1.306 173.643 174.900 0.081 0.000 1.357 196 G CA -0.384 44.773 45.100 0.094 0.000 0.866 196 G HN 0.238 nan 8.290 nan 0.000 0.548 197 D N -0.735 119.720 120.400 0.090 0.000 2.323 197 D HA 0.352 4.955 4.640 -0.063 0.000 0.242 197 D C 1.041 177.279 176.300 -0.104 0.000 1.347 197 D CA -0.387 53.606 54.000 -0.012 0.000 0.988 197 D CB 1.201 41.970 40.800 -0.052 0.000 1.314 197 D HN 0.587 nan 8.370 nan 0.000 0.564 198 K N 2.101 122.362 120.400 -0.232 0.000 2.160 198 K HA -0.227 4.055 4.320 -0.063 0.000 0.206 198 K C 1.921 178.210 176.600 -0.518 0.000 1.047 198 K CA 1.859 57.724 56.287 -0.704 0.000 0.930 198 K CB 0.187 32.169 32.500 -0.863 0.000 0.720 198 K HN 0.259 nan 8.250 nan 0.000 0.450 199 K N 0.687 120.896 120.400 -0.318 0.000 2.442 199 K HA -0.126 4.156 4.320 -0.063 0.000 0.198 199 K C 0.882 177.318 176.600 -0.274 0.000 1.044 199 K CA 1.971 58.103 56.287 -0.259 0.000 0.948 199 K CB -0.262 32.127 32.500 -0.185 0.000 0.762 199 K HN 0.382 nan 8.250 nan 0.000 0.472 200 D N -1.044 119.186 120.400 -0.284 0.000 2.527 200 D HA 0.109 4.711 4.640 -0.063 0.000 0.224 200 D C -0.293 175.838 176.300 -0.282 0.000 1.217 200 D CA -0.217 53.561 54.000 -0.369 0.000 0.819 200 D CB 0.614 41.198 40.800 -0.360 0.000 1.061 200 D HN 0.349 nan 8.370 nan 0.000 0.515 201 N N -0.607 117.981 118.700 -0.186 0.000 2.863 201 N HA -0.149 4.553 4.740 -0.063 0.000 0.245 201 N C -0.404 175.359 175.510 0.422 0.000 1.001 201 N CA 0.422 53.521 53.050 0.081 0.000 0.901 201 N CB -1.387 37.187 38.487 0.144 0.000 1.124 201 N HN 0.095 nan 8.380 nan 0.000 0.582 202 V N 0.486 120.560 119.914 0.268 0.000 2.479 202 V HA 0.487 4.569 4.120 -0.063 0.000 0.281 202 V C 1.166 177.529 176.094 0.449 0.000 1.031 202 V CA 0.256 62.761 62.300 0.341 0.000 1.038 202 V CB 0.874 32.795 31.823 0.164 0.000 0.981 202 V HN 0.371 nan 8.190 nan 0.000 0.478 203 A N 4.402 127.416 122.820 0.324 0.000 2.256 203 A HA 0.725 5.008 4.320 -0.063 0.000 0.318 203 A C 0.435 178.023 177.584 0.007 0.000 1.103 203 A CA -0.315 51.788 52.037 0.110 0.000 0.860 203 A CB 1.119 20.014 19.000 -0.175 0.000 1.182 203 A HN 0.797 nan 8.150 nan 0.000 0.501 204 S N -1.093 114.527 115.700 -0.133 0.000 2.593 204 S HA 0.198 4.630 4.470 -0.063 0.000 0.269 204 S C 1.259 175.786 174.600 -0.122 0.000 1.334 204 S CA -0.038 58.089 58.200 -0.122 0.000 1.015 204 S CB 0.607 63.692 63.200 -0.193 0.000 0.912 204 S HN 1.659 nan 8.310 nan 0.000 0.541 205 V N 1.907 121.781 119.914 -0.067 0.000 2.970 205 V HA 0.082 4.164 4.120 -0.063 0.000 0.260 205 V C 1.879 177.930 176.094 -0.073 0.000 1.100 205 V CA 1.001 63.275 62.300 -0.042 0.000 1.122 205 V CB -0.780 31.050 31.823 0.012 0.000 0.721 205 V HN 0.725 nan 8.190 nan 0.000 0.483 206 K N 1.359 121.688 120.400 -0.119 0.000 2.432 206 K HA 0.187 4.469 4.320 -0.063 0.000 0.196 206 K C 0.728 177.221 176.600 -0.178 0.000 1.038 206 K CA 1.152 57.358 56.287 -0.135 0.000 0.986 206 K CB 0.220 32.629 32.500 -0.152 0.000 0.782 206 K HN 0.724 nan 8.250 nan 0.000 0.485 207 V N -1.430 118.343 119.914 -0.236 0.000 3.164 207 V HA 0.463 4.545 4.120 -0.063 0.000 0.313 207 V C -0.276 175.731 176.094 -0.145 0.000 1.188 207 V CA -1.697 60.452 62.300 -0.252 0.000 1.058 207 V CB 1.598 33.075 31.823 -0.578 0.000 1.110 207 V HN 0.191 nan 8.190 nan 0.000 0.453 208 R N 0.529 120.989 120.500 -0.067 0.000 2.590 208 R HA 0.356 4.658 4.340 -0.063 0.000 0.274 208 R C 0.925 177.159 176.300 -0.111 0.000 1.061 208 R CA 0.376 56.449 56.100 -0.044 0.000 1.081 208 R CB 0.487 30.787 30.300 0.001 0.000 0.984 208 R HN 0.730 nan 8.270 nan 0.000 0.448 209 S N 1.519 117.137 115.700 -0.138 0.000 2.393 209 S HA -0.233 4.200 4.470 -0.063 0.000 0.235 209 S C 0.957 175.046 174.600 -0.851 0.000 1.061 209 S CA 2.097 60.113 58.200 -0.307 0.000 1.129 209 S CB -0.452 62.687 63.200 -0.102 0.000 1.011 209 S HN 0.937 nan 8.310 nan 0.000 0.436 210 D N 0.666 120.635 120.400 -0.719 0.000 2.413 210 D HA 0.059 4.661 4.640 -0.063 0.000 0.237 210 D C 0.998 177.160 176.300 -0.229 0.000 1.171 210 D CA -0.295 53.264 54.000 -0.736 0.000 0.839 210 D CB -0.771 39.873 40.800 -0.260 0.000 0.950 210 D HN 0.374 nan 8.370 nan 0.000 0.499 211 F N 0.444 120.170 119.950 -0.373 0.000 2.087 211 F HA -0.191 4.297 4.527 -0.064 0.000 0.299 211 F C 1.499 177.150 175.800 -0.249 0.000 1.100 211 F CA 1.675 59.468 58.000 -0.345 0.000 1.226 211 F CB -0.302 38.379 39.000 -0.533 0.000 0.983 211 F HN -0.006 nan 8.300 nan 0.000 0.479 212 W N -1.239 120.091 121.300 0.050 0.000 2.374 212 W HA -0.183 4.439 4.660 -0.065 0.000 0.288 212 W C 2.285 178.774 176.519 -0.050 0.000 1.218 212 W CA 0.692 58.035 57.345 -0.003 0.000 1.245 212 W CB -0.542 28.976 29.460 0.098 0.000 1.126 212 W HN 0.143 nan 8.180 nan 0.000 0.545 213 F N 0.773 120.761 119.950 0.063 0.000 2.219 213 F HA -0.063 4.428 4.527 -0.061 0.000 0.294 213 F C 2.372 178.158 175.800 -0.022 0.000 1.086 213 F CA 1.772 59.795 58.000 0.038 0.000 1.330 213 F CB -0.493 38.544 39.000 0.061 0.000 1.047 213 F HN -0.249 nan 8.300 nan 0.000 0.495 214 T N -0.843 113.675 114.554 -0.060 0.000 3.214 214 T HA 0.200 4.512 4.350 -0.063 0.000 0.264 214 T C 0.416 174.948 174.700 -0.280 0.000 1.012 214 T CA -0.756 61.250 62.100 -0.156 0.000 0.901 214 T CB -0.759 68.123 68.868 0.025 0.000 1.070 214 T HN 0.310 nan 8.240 nan 0.000 0.561 215 R N 0.942 121.180 120.500 -0.437 0.000 2.449 215 R HA 0.463 4.766 4.340 -0.063 0.000 0.296 215 R C -0.616 175.474 176.300 -0.349 0.000 1.047 215 R CA -0.590 55.121 56.100 -0.649 0.000 1.018 215 R CB 0.215 29.944 30.300 -0.951 0.000 0.962 215 R HN 0.059 nan 8.270 nan 0.000 0.428 216 V N 3.089 122.839 119.914 -0.274 0.000 2.785 216 V HA 0.001 4.083 4.120 -0.063 0.000 0.300 216 V C 1.433 177.458 176.094 -0.114 0.000 1.062 216 V CA -0.450 61.760 62.300 -0.151 0.000 1.029 216 V CB 1.563 33.327 31.823 -0.098 0.000 1.024 216 V HN 0.882 nan 8.190 nan 0.000 0.477 217 E N 3.146 123.302 120.200 -0.073 0.000 2.118 217 E HA -0.153 4.159 4.350 -0.063 0.000 0.195 217 E C 2.128 178.718 176.600 -0.018 0.000 0.992 217 E CA 1.539 57.914 56.400 -0.041 0.000 0.804 217 E CB -0.373 29.309 29.700 -0.031 0.000 0.741 217 E HN 0.939 nan 8.360 nan 0.000 0.458 218 G N 0.968 109.757 108.800 -0.018 0.000 2.625 218 G HA2 -0.157 3.765 3.960 -0.063 0.000 0.214 218 G HA3 -0.157 3.765 3.960 -0.063 0.000 0.214 218 G C 0.550 175.459 174.900 0.014 0.000 1.132 218 G CA 0.103 45.202 45.100 -0.003 0.000 0.782 218 G HN 0.194 nan 8.290 nan 0.000 0.538 219 E N -0.424 119.788 120.200 0.020 0.000 2.283 219 E HA 0.671 4.983 4.350 -0.063 0.000 0.271 219 E C -0.056 176.634 176.600 0.151 0.000 1.031 219 E CA -0.514 55.937 56.400 0.085 0.000 0.868 219 E CB 1.537 31.301 29.700 0.107 0.000 1.094 219 E HN 0.029 nan 8.360 nan 0.000 0.401 220 R N 0.189 120.784 120.500 0.159 0.000 2.733 220 R HA 0.265 4.567 4.340 -0.063 0.000 0.272 220 R C -1.282 174.954 176.300 -0.107 0.000 1.029 220 R CA -0.565 55.609 56.100 0.123 0.000 0.888 220 R CB 2.027 32.369 30.300 0.070 0.000 1.251 220 R HN 0.494 nan 8.270 nan 0.000 0.464 221 T N 3.193 117.585 114.554 -0.270 0.000 2.869 221 T HA 0.309 4.621 4.350 -0.063 0.000 0.295 221 T C -2.282 172.294 174.700 -0.207 0.000 0.987 221 T CA -0.953 60.896 62.100 -0.417 0.000 1.109 221 T CB 1.036 69.601 68.868 -0.505 0.000 0.932 221 T HN 0.314 nan 8.240 nan 0.000 0.518 222 P HA 0.214 nan 4.420 nan 0.000 0.271 222 P C -0.168 177.072 177.300 -0.099 0.000 1.218 222 P CA -0.522 62.508 63.100 -0.116 0.000 0.780 222 P CB 0.393 32.028 31.700 -0.110 0.000 0.901 223 S N 1.937 117.598 115.700 -0.064 0.000 2.603 223 S HA 0.488 4.921 4.470 -0.063 0.000 0.268 223 S C -0.023 174.550 174.600 -0.045 0.000 1.317 223 S CA -0.646 57.526 58.200 -0.047 0.000 1.012 223 S CB 0.371 63.552 63.200 -0.031 0.000 0.926 223 S HN 0.399 nan 8.310 nan 0.000 0.539 224 M N 2.549 122.128 119.600 -0.035 0.000 2.125 224 M HA 0.333 4.776 4.480 -0.063 0.000 0.321 224 M C -0.458 175.829 176.300 -0.021 0.000 0.983 224 M CA -0.673 54.609 55.300 -0.029 0.000 0.934 224 M CB 1.392 33.976 32.600 -0.026 0.000 1.542 224 M HN 0.764 nan 8.290 nan 0.000 0.424 225 K N 3.037 123.424 120.400 -0.021 0.000 2.412 225 K HA 0.156 4.439 4.320 -0.063 0.000 0.281 225 K C 0.025 176.617 176.600 -0.014 0.000 1.027 225 K CA -0.036 56.241 56.287 -0.017 0.000 0.989 225 K CB 0.020 32.510 32.500 -0.018 0.000 0.935 225 K HN 0.758 nan 8.250 nan 0.000 0.475 226 T N 1.582 116.129 114.554 -0.012 0.000 2.803 226 T HA -0.214 4.098 4.350 -0.063 0.000 0.269 226 T C 2.026 176.720 174.700 -0.009 0.000 1.052 226 T CA 1.942 64.037 62.100 -0.009 0.000 1.136 226 T CB -0.258 68.605 68.868 -0.007 0.000 0.864 226 T HN 0.840 nan 8.240 nan 0.000 0.467 227 S N 1.876 117.570 115.700 -0.011 0.000 2.353 227 S HA -0.082 4.350 4.470 -0.063 0.000 0.222 227 S C 2.058 176.650 174.600 -0.013 0.000 1.035 227 S CA 0.946 59.139 58.200 -0.011 0.000 1.025 227 S CB -0.832 62.361 63.200 -0.012 0.000 0.902 227 S HN 0.488 nan 8.310 nan 0.000 0.440 228 I N 1.599 122.159 120.570 -0.017 0.000 2.226 228 I HA -0.150 3.982 4.170 -0.063 0.000 0.245 228 I C 2.509 178.615 176.117 -0.019 0.000 1.100 228 I CA 1.187 62.474 61.300 -0.022 0.000 1.374 228 I CB -0.544 37.441 38.000 -0.026 0.000 1.057 228 I HN 0.229 nan 8.210 nan 0.000 0.413 229 V N 0.767 120.674 119.914 -0.013 0.000 2.255 229 V HA -0.306 3.777 4.120 -0.063 0.000 0.247 229 V C 2.293 178.386 176.094 -0.001 0.000 1.051 229 V CA 2.066 64.363 62.300 -0.005 0.000 1.018 229 V CB -0.828 30.993 31.823 -0.003 0.000 0.641 229 V HN 0.449 nan 8.190 nan 0.000 0.445 230 E N 0.316 120.515 120.200 -0.003 0.000 2.072 230 E HA -0.140 4.172 4.350 -0.063 0.000 0.191 230 E C 2.359 178.959 176.600 -0.001 0.000 0.985 230 E CA 1.172 57.572 56.400 -0.000 0.000 0.801 230 E CB -0.388 29.311 29.700 -0.002 0.000 0.750 230 E HN 0.592 nan 8.360 nan 0.000 0.452 231 A N 1.452 124.268 122.820 -0.007 0.000 1.873 231 A HA -0.218 4.064 4.320 -0.063 0.000 0.218 231 A C 2.204 179.782 177.584 -0.010 0.000 1.193 231 A CA 1.394 53.425 52.037 -0.010 0.000 0.629 231 A CB -0.724 18.266 19.000 -0.017 0.000 0.826 231 A HN 0.159 nan 8.150 nan 0.000 0.447 232 I N -0.399 120.161 120.570 -0.016 0.000 2.315 232 I HA -0.249 3.883 4.170 -0.063 0.000 0.248 232 I C 2.943 179.070 176.117 0.015 0.000 1.117 232 I CA 0.917 62.205 61.300 -0.020 0.000 1.404 232 I CB -0.389 37.579 38.000 -0.052 0.000 1.071 232 I HN 0.370 nan 8.210 nan 0.000 0.419 233 A N 0.955 123.788 122.820 0.021 0.000 1.877 233 A HA -0.221 4.061 4.320 -0.063 0.000 0.216 233 A C 2.078 179.679 177.584 0.029 0.000 1.186 233 A CA 1.895 53.952 52.037 0.033 0.000 0.620 233 A CB -0.871 18.142 19.000 0.022 0.000 0.822 233 A HN 0.476 nan 8.150 nan 0.000 0.443 234 N N -0.794 117.917 118.700 0.018 0.000 2.396 234 N HA -0.081 4.621 4.740 -0.063 0.000 0.180 234 N C -0.591 174.931 175.510 0.019 0.000 1.028 234 N CA 0.991 54.050 53.050 0.016 0.000 0.893 234 N CB 0.146 38.639 38.487 0.009 0.000 0.967 234 N HN 0.472 nan 8.380 nan 0.000 0.440 235 D N -0.694 119.718 120.400 0.020 0.000 2.470 235 D HA 0.184 4.787 4.640 -0.063 0.000 0.233 235 D C 0.232 176.548 176.300 0.026 0.000 1.372 235 D CA -0.389 53.624 54.000 0.023 0.000 0.994 235 D CB 0.822 41.629 40.800 0.011 0.000 1.377 235 D HN -0.206 nan 8.370 nan 0.000 0.586 236 R N 1.653 122.186 120.500 0.055 0.000 2.189 236 R HA 0.016 4.318 4.340 -0.063 0.000 0.218 236 R C 1.118 177.451 176.300 0.054 0.000 1.074 236 R CA 0.691 56.838 56.100 0.077 0.000 0.991 236 R CB 0.325 30.727 30.300 0.169 0.000 0.883 236 R HN 0.533 nan 8.270 nan 0.000 0.457 237 E N 0.498 120.728 120.200 0.050 0.000 2.333 237 E HA -0.172 4.140 4.350 -0.063 0.000 0.198 237 E C 1.484 178.077 176.600 -0.012 0.000 1.007 237 E CA 0.624 57.044 56.400 0.034 0.000 0.845 237 E CB 0.143 29.858 29.700 0.026 0.000 0.766 237 E HN 0.242 nan 8.360 nan 0.000 0.507 238 Q N -0.575 119.210 119.800 -0.025 0.000 2.472 238 Q HA 0.046 4.348 4.340 -0.063 0.000 0.208 238 Q C 1.804 177.751 176.000 -0.087 0.000 0.958 238 Q CA 0.523 56.295 55.803 -0.050 0.000 0.932 238 Q CB 0.302 29.017 28.738 -0.038 0.000 1.007 238 Q HN 0.248 nan 8.270 nan 0.000 0.508 239 A N 0.987 123.736 122.820 -0.119 0.000 2.014 239 A HA -0.134 4.149 4.320 -0.063 0.000 0.218 239 A C 1.943 179.468 177.584 -0.098 0.000 1.163 239 A CA 0.971 52.892 52.037 -0.193 0.000 0.652 239 A CB -0.090 18.583 19.000 -0.545 0.000 0.808 239 A HN 0.205 nan 8.150 nan 0.000 0.449 240 K N -0.426 119.873 120.400 -0.169 0.000 2.365 240 K HA -0.024 4.258 4.320 -0.063 0.000 0.199 240 K C 1.617 178.066 176.600 -0.251 0.000 1.045 240 K CA 1.348 57.396 56.287 -0.398 0.000 0.962 240 K CB -0.023 32.275 32.500 -0.337 0.000 0.759 240 K HN 0.540 nan 8.250 nan 0.000 0.469 241 V N -2.704 117.122 119.914 -0.148 0.000 3.359 241 V HA 0.115 4.197 4.120 -0.063 0.000 0.245 241 V C 1.366 177.412 176.094 -0.079 0.000 1.247 241 V CA 0.203 62.440 62.300 -0.105 0.000 1.145 241 V CB -0.088 31.688 31.823 -0.078 0.000 0.906 241 V HN 0.087 nan 8.190 nan 0.000 0.464 242 L N 0.439 121.616 121.223 -0.076 0.000 2.446 242 L HA 0.372 4.674 4.340 -0.063 0.000 0.219 242 L C 0.788 177.627 176.870 -0.052 0.000 1.116 242 L CA 0.459 55.264 54.840 -0.059 0.000 0.844 242 L CB 0.126 42.150 42.059 -0.057 0.000 0.970 242 L HN 0.245 nan 8.230 nan 0.000 0.457 243 L N -0.446 120.745 121.223 -0.053 0.000 2.344 243 L HA 0.328 4.630 4.340 -0.063 0.000 0.272 243 L C 0.762 177.626 176.870 -0.011 0.000 1.035 243 L CA -0.604 54.225 54.840 -0.019 0.000 0.807 243 L CB 1.751 43.821 42.059 0.018 0.000 1.237 243 L HN 0.076 nan 8.230 nan 0.000 0.442 244 T N -2.972 111.587 114.554 0.007 0.000 2.732 244 T HA 0.035 4.347 4.350 -0.063 0.000 0.287 244 T C 0.851 175.580 174.700 0.049 0.000 0.993 244 T CA -0.384 61.721 62.100 0.008 0.000 0.966 244 T CB 0.957 69.828 68.868 0.006 0.000 1.047 244 T HN 0.749 nan 8.240 nan 0.000 0.527 245 E N -0.438 119.786 120.200 0.039 0.000 2.208 245 E HA -0.106 4.206 4.350 -0.063 0.000 0.193 245 E C 2.176 178.843 176.600 0.112 0.000 0.988 245 E CA 0.820 57.270 56.400 0.082 0.000 0.828 245 E CB -0.159 29.568 29.700 0.044 0.000 0.763 245 E HN 0.663 nan 8.360 nan 0.000 0.478 246 S N 0.201 115.941 115.700 0.068 0.000 2.357 246 S HA -0.141 4.291 4.470 -0.063 0.000 0.221 246 S C 1.679 176.315 174.600 0.060 0.000 1.031 246 S CA 1.249 59.481 58.200 0.054 0.000 0.982 246 S CB -0.071 63.143 63.200 0.024 0.000 0.853 246 S HN 0.289 nan 8.310 nan 0.000 0.458 247 E N -0.794 119.442 120.200 0.060 0.000 2.106 247 E HA -0.116 4.196 4.350 -0.063 0.000 0.192 247 E C 1.735 178.403 176.600 0.113 0.000 0.984 247 E CA 1.151 57.586 56.400 0.058 0.000 0.806 247 E CB -0.236 29.483 29.700 0.032 0.000 0.750 247 E HN 0.710 nan 8.360 nan 0.000 0.458 248 Y N 1.743 122.054 120.300 0.018 0.000 2.293 248 Y HA -0.139 4.375 4.550 -0.061 0.000 0.291 248 Y C 1.708 177.680 175.900 0.119 0.000 1.137 248 Y CA 1.157 59.285 58.100 0.046 0.000 1.202 248 Y CB 0.075 38.534 38.460 -0.002 0.000 0.990 248 Y HN -0.023 nan 8.280 nan 0.000 0.537 249 N N 0.100 118.862 118.700 0.103 0.000 2.142 249 N HA -0.127 4.576 4.740 -0.063 0.000 0.186 249 N C 1.825 177.327 175.510 -0.014 0.000 1.023 249 N CA 1.111 54.179 53.050 0.029 0.000 0.852 249 N CB -0.238 38.295 38.487 0.076 0.000 0.998 249 N HN 0.284 nan 8.380 nan 0.000 0.424 250 R N 0.180 120.689 120.500 0.015 0.000 2.081 250 R HA -0.114 4.189 4.340 -0.063 0.000 0.235 250 R C 2.020 178.305 176.300 -0.024 0.000 1.131 250 R CA 0.669 56.771 56.100 0.004 0.000 0.960 250 R CB -1.118 29.186 30.300 0.007 0.000 0.856 250 R HN 0.416 nan 8.270 nan 0.000 0.436 251 Y N 2.346 122.550 120.300 -0.159 0.000 2.081 251 Y HA -0.275 4.240 4.550 -0.058 0.000 0.280 251 Y C 1.992 177.721 175.900 -0.286 0.000 1.163 251 Y CA 1.828 59.800 58.100 -0.214 0.000 1.135 251 Y CB -0.175 38.139 38.460 -0.244 0.000 0.970 251 Y HN -0.077 nan 8.280 nan 0.000 0.498 252 K N 0.079 120.259 120.400 -0.367 0.000 2.209 252 K HA -0.169 4.113 4.320 -0.063 0.000 0.204 252 K C 1.898 178.303 176.600 -0.325 0.000 1.048 252 K CA 1.629 57.655 56.287 -0.434 0.000 0.940 252 K CB -0.123 32.209 32.500 -0.280 0.000 0.729 252 K HN 0.572 nan 8.250 nan 0.000 0.451 253 E N 0.722 120.802 120.200 -0.200 0.000 2.016 253 E HA -0.115 4.197 4.350 -0.063 0.000 0.190 253 E C 1.718 178.205 176.600 -0.189 0.000 0.985 253 E CA 0.853 57.188 56.400 -0.109 0.000 0.802 253 E CB -0.072 29.630 29.700 0.004 0.000 0.762 253 E HN 0.237 nan 8.360 nan 0.000 0.448 254 N N 1.171 119.752 118.700 -0.199 0.000 2.272 254 N HA -0.147 4.555 4.740 -0.063 0.000 0.185 254 N C 1.891 177.203 175.510 -0.331 0.000 1.014 254 N CA 0.712 53.639 53.050 -0.205 0.000 0.870 254 N CB -0.306 38.092 38.487 -0.149 0.000 0.975 254 N HN 0.132 nan 8.380 nan 0.000 0.433 255 L N 0.135 121.040 121.223 -0.531 0.000 2.013 255 L HA -0.187 4.115 4.340 -0.063 0.000 0.212 255 L C 1.913 178.510 176.870 -0.455 0.000 1.073 255 L CA 1.081 55.496 54.840 -0.707 0.000 0.753 255 L CB -0.570 40.709 42.059 -1.301 0.000 0.890 255 L HN 0.039 nan 8.230 nan 0.000 0.432 256 V N -0.344 119.339 119.914 -0.386 0.000 2.759 256 V HA -0.215 3.867 4.120 -0.063 0.000 0.256 256 V C 2.079 177.988 176.094 -0.307 0.000 1.080 256 V CA 1.216 63.339 62.300 -0.294 0.000 1.101 256 V CB -0.356 31.156 31.823 -0.518 0.000 0.698 256 V HN 0.391 nan 8.190 nan 0.000 0.477 257 L N -1.275 119.759 121.223 -0.315 0.000 2.513 257 L HA 0.164 4.466 4.340 -0.063 0.000 0.222 257 L C 1.868 178.617 176.870 -0.201 0.000 1.096 257 L CA 0.364 55.007 54.840 -0.329 0.000 0.857 257 L CB 0.069 41.980 42.059 -0.247 0.000 1.026 257 L HN 0.239 nan 8.230 nan 0.000 0.469 258 I N -1.805 118.652 120.570 -0.188 0.000 3.739 258 I HA 0.113 4.245 4.170 -0.063 0.000 0.272 258 I C 0.678 176.634 176.117 -0.267 0.000 1.167 258 I CA 0.337 61.518 61.300 -0.198 0.000 1.386 258 I CB -0.161 37.726 38.000 -0.188 0.000 1.490 258 I HN 0.008 nan 8.210 nan 0.000 0.452 259 D N 1.636 121.926 120.400 -0.184 0.000 2.348 259 D HA 0.019 4.621 4.640 -0.063 0.000 0.253 259 D C 0.836 177.184 176.300 0.079 0.000 1.161 259 D CA -0.053 53.887 54.000 -0.100 0.000 0.876 259 D CB 1.048 41.900 40.800 0.087 0.000 1.160 259 D HN -0.121 nan 8.370 nan 0.000 0.459 260 F N 1.816 121.834 119.950 0.114 0.000 2.365 260 F HA -0.097 4.396 4.527 -0.056 0.000 0.300 260 F C 2.016 177.875 175.800 0.099 0.000 1.090 260 F CA 0.422 58.490 58.000 0.115 0.000 1.408 260 F CB -0.327 38.751 39.000 0.130 0.000 1.060 260 F HN 0.401 nan 8.300 nan 0.000 0.534 261 D N -1.346 119.209 120.400 0.259 0.000 2.264 261 D HA -0.179 4.423 4.640 -0.063 0.000 0.208 261 D C 1.350 177.590 176.300 -0.100 0.000 0.966 261 D CA 1.127 55.166 54.000 0.064 0.000 0.864 261 D CB -0.375 40.407 40.800 -0.030 0.000 0.933 261 D HN 0.334 nan 8.370 nan 0.000 0.499 262 Y N 0.538 120.860 120.300 0.036 0.000 2.495 262 Y HA 0.237 4.753 4.550 -0.056 0.000 0.293 262 Y C 0.866 176.752 175.900 -0.024 0.000 1.186 262 Y CA -0.369 57.719 58.100 -0.019 0.000 1.266 262 Y CB -0.138 38.275 38.460 -0.079 0.000 1.101 262 Y HN -0.180 nan 8.280 nan 0.000 0.517 263 I N 3.453 124.088 120.570 0.108 0.000 2.581 263 I HA 0.033 4.165 4.170 -0.063 0.000 0.285 263 I C -2.015 174.014 176.117 -0.147 0.000 1.129 263 I CA -1.801 59.494 61.300 -0.008 0.000 1.397 263 I CB 0.271 38.273 38.000 0.002 0.000 1.399 263 I HN -0.076 nan 8.210 nan 0.000 0.537 264 P HA -0.060 nan 4.420 nan 0.000 0.261 264 P C 0.331 177.529 177.300 -0.171 0.000 1.173 264 P CA 0.089 63.091 63.100 -0.164 0.000 0.760 264 P CB 0.483 32.084 31.700 -0.166 0.000 0.783 265 D N 2.434 122.781 120.400 -0.088 0.000 2.149 265 D HA -0.211 4.391 4.640 -0.063 0.000 0.194 265 D C 1.630 177.883 176.300 -0.078 0.000 1.001 265 D CA 1.433 55.389 54.000 -0.073 0.000 0.849 265 D CB -0.373 40.403 40.800 -0.040 0.000 0.939 265 D HN 0.543 nan 8.370 nan 0.000 0.449 266 N N 1.120 119.777 118.700 -0.073 0.000 2.149 266 N HA -0.179 4.523 4.740 -0.063 0.000 0.188 266 N C 1.870 177.336 175.510 -0.074 0.000 1.019 266 N CA 0.880 53.899 53.050 -0.053 0.000 0.857 266 N CB -0.446 38.023 38.487 -0.031 0.000 0.997 266 N HN 0.197 nan 8.380 nan 0.000 0.426 267 I N 1.940 122.388 120.570 -0.203 0.000 2.142 267 I HA -0.131 4.001 4.170 -0.063 0.000 0.240 267 I C 2.834 178.895 176.117 -0.094 0.000 1.078 267 I CA 1.118 62.253 61.300 -0.275 0.000 1.343 267 I CB -1.734 35.744 38.000 -0.871 0.000 1.046 267 I HN 0.194 nan 8.210 nan 0.000 0.405 268 A N 0.251 122.990 122.820 -0.136 0.000 1.883 268 A HA -0.249 4.034 4.320 -0.063 0.000 0.217 268 A C 2.639 180.213 177.584 -0.017 0.000 1.186 268 A CA 2.349 54.346 52.037 -0.066 0.000 0.624 268 A CB -1.004 17.947 19.000 -0.082 0.000 0.822 268 A HN 0.432 nan 8.150 nan 0.000 0.444 269 S N 0.041 115.728 115.700 -0.022 0.000 2.374 269 S HA -0.222 4.210 4.470 -0.063 0.000 0.227 269 S C 1.990 176.613 174.600 0.038 0.000 1.037 269 S CA 1.761 59.962 58.200 0.002 0.000 1.024 269 S CB -0.615 62.584 63.200 -0.003 0.000 0.861 269 S HN 0.666 nan 8.310 nan 0.000 0.456 270 N N 1.325 120.057 118.700 0.054 0.000 2.084 270 N HA -0.005 4.698 4.740 -0.063 0.000 0.190 270 N C 1.835 177.404 175.510 0.099 0.000 1.030 270 N CA 1.493 54.589 53.050 0.076 0.000 0.849 270 N CB -0.581 37.961 38.487 0.092 0.000 1.012 270 N HN 0.466 nan 8.380 nan 0.000 0.423 271 I N 0.688 121.322 120.570 0.106 0.000 2.127 271 I HA -0.258 3.875 4.170 -0.063 0.000 0.241 271 I C 2.196 178.439 176.117 0.209 0.000 1.075 271 I CA 0.958 62.351 61.300 0.156 0.000 1.334 271 I CB -0.417 37.668 38.000 0.142 0.000 1.040 271 I HN -0.090 nan 8.210 nan 0.000 0.405 272 V N 1.273 121.262 119.914 0.126 0.000 2.252 272 V HA -0.354 3.728 4.120 -0.063 0.000 0.249 272 V C 1.998 178.210 176.094 0.197 0.000 1.056 272 V CA 2.590 64.959 62.300 0.115 0.000 1.022 272 V CB -1.013 30.815 31.823 0.008 0.000 0.641 272 V HN 0.494 nan 8.190 nan 0.000 0.445 273 N N -1.307 117.484 118.700 0.151 0.000 2.205 273 N HA -0.239 4.463 4.740 -0.063 0.000 0.186 273 N C 1.915 177.530 175.510 0.176 0.000 1.015 273 N CA 1.480 54.612 53.050 0.137 0.000 0.862 273 N CB -0.256 38.284 38.487 0.089 0.000 0.986 273 N HN 0.604 nan 8.380 nan 0.000 0.429 274 Y N 0.578 120.941 120.300 0.105 0.000 2.242 274 Y HA -0.254 4.254 4.550 -0.071 0.000 0.291 274 Y C 2.229 178.236 175.900 0.178 0.000 1.137 274 Y CA 1.263 59.429 58.100 0.110 0.000 1.181 274 Y CB -0.434 38.074 38.460 0.079 0.000 0.989 274 Y HN 0.118 nan 8.280 nan 0.000 0.527 275 Y N 0.826 121.319 120.300 0.322 0.000 2.200 275 Y HA -0.236 4.283 4.550 -0.052 0.000 0.290 275 Y C 2.118 178.116 175.900 0.163 0.000 1.137 275 Y CA 1.973 60.218 58.100 0.242 0.000 1.163 275 Y CB -0.476 38.123 38.460 0.232 0.000 0.988 275 Y HN 0.109 nan 8.280 nan 0.000 0.518 276 N N -0.208 118.680 118.700 0.313 0.000 2.120 276 N HA -0.150 4.552 4.740 -0.063 0.000 0.188 276 N C 1.717 177.253 175.510 0.042 0.000 1.024 276 N CA 1.748 54.909 53.050 0.185 0.000 0.852 276 N CB -0.556 38.033 38.487 0.170 0.000 1.003 276 N HN 0.259 nan 8.380 nan 0.000 0.424 277 S N -0.323 115.378 115.700 0.002 0.000 2.603 277 S HA -0.002 4.431 4.470 -0.063 0.000 0.220 277 S C 0.256 174.776 174.600 -0.134 0.000 0.967 277 S CA -0.325 57.832 58.200 -0.072 0.000 0.920 277 S CB -0.295 62.844 63.200 -0.101 0.000 0.773 277 S HN 0.338 nan 8.310 nan 0.000 0.529 278 Y N 3.579 123.725 120.300 -0.257 0.000 2.544 278 Y HA 0.192 4.703 4.550 -0.065 0.000 0.330 278 Y C 0.423 176.200 175.900 -0.204 0.000 1.136 278 Y CA -0.178 57.754 58.100 -0.281 0.000 1.417 278 Y CB 0.335 38.622 38.460 -0.289 0.000 1.229 278 Y HN -0.092 nan 8.280 nan 0.000 0.532 279 K N 7.536 127.720 120.400 -0.360 0.000 2.263 279 K HA 0.350 4.633 4.320 -0.063 0.000 0.272 279 K C -1.200 175.320 176.600 -0.133 0.000 1.033 279 K CA -0.533 55.639 56.287 -0.191 0.000 0.884 279 K CB 0.470 32.843 32.500 -0.212 0.000 1.107 279 K HN 0.762 nan 8.250 nan 0.000 0.460 280 L N 6.109 127.356 121.223 0.040 0.000 2.397 280 L HA 0.251 4.553 4.340 -0.063 0.000 0.271 280 L C -1.953 174.909 176.870 -0.014 0.000 1.148 280 L CA -1.962 52.922 54.840 0.074 0.000 0.825 280 L CB 0.679 42.764 42.059 0.042 0.000 1.117 280 L HN 0.549 nan 8.230 nan 0.000 0.456 281 P HA 0.275 nan 4.420 nan 0.000 0.286 281 P C -2.462 174.828 177.300 -0.017 0.000 1.269 281 P CA -1.398 61.682 63.100 -0.033 0.000 0.787 281 P CB 0.240 31.917 31.700 -0.039 0.000 0.920 282 P HA 0.109 nan 4.420 nan 0.000 0.265 282 P C 0.862 178.164 177.300 0.003 0.000 1.187 282 P CA 0.045 63.140 63.100 -0.009 0.000 0.766 282 P CB 0.545 32.242 31.700 -0.006 0.000 0.820 283 R N 1.816 122.309 120.500 -0.010 0.000 2.377 283 R HA -0.066 4.237 4.340 -0.063 0.000 0.207 283 R C 2.123 178.430 176.300 0.011 0.000 1.075 283 R CA 1.027 57.120 56.100 -0.010 0.000 1.035 283 R CB -0.680 29.604 30.300 -0.028 0.000 0.857 283 R HN 0.662 nan 8.270 nan 0.000 0.475 284 G N 0.943 109.755 108.800 0.020 0.000 2.448 284 G HA2 -0.202 3.720 3.960 -0.063 0.000 0.218 284 G HA3 -0.202 3.720 3.960 -0.063 0.000 0.218 284 G C 1.269 176.220 174.900 0.085 0.000 1.135 284 G CA 0.231 45.352 45.100 0.034 0.000 0.784 284 G HN 0.143 nan 8.290 nan 0.000 0.543 285 K N 0.402 120.869 120.400 0.111 0.000 2.211 285 K HA 0.075 4.358 4.320 -0.063 0.000 0.203 285 K C 2.324 179.051 176.600 0.211 0.000 1.050 285 K CA 0.283 56.690 56.287 0.198 0.000 0.945 285 K CB -0.249 32.413 32.500 0.270 0.000 0.732 285 K HN 0.412 nan 8.250 nan 0.000 0.451 286 I N 0.118 120.778 120.570 0.150 0.000 2.076 286 I HA -0.362 3.770 4.170 -0.063 0.000 0.237 286 I C 2.467 178.591 176.117 0.013 0.000 1.059 286 I CA 1.664 63.023 61.300 0.098 0.000 1.317 286 I CB -0.623 37.329 38.000 -0.079 0.000 1.037 286 I HN 0.040 nan 8.210 nan 0.000 0.398 287 Y N 2.353 122.568 120.300 -0.141 0.000 2.081 287 Y HA -0.366 4.146 4.550 -0.063 0.000 0.280 287 Y C 2.963 178.835 175.900 -0.047 0.000 1.163 287 Y CA 2.304 60.314 58.100 -0.149 0.000 1.135 287 Y CB -0.399 37.994 38.460 -0.112 0.000 0.970 287 Y HN 0.281 nan 8.280 nan 0.000 0.498 288 S N -0.632 115.154 115.700 0.143 0.000 2.400 288 S HA -0.286 4.146 4.470 -0.063 0.000 0.232 288 S C 1.870 176.434 174.600 -0.060 0.000 1.025 288 S CA 1.308 59.542 58.200 0.057 0.000 0.993 288 S CB -1.319 61.951 63.200 0.117 0.000 0.808 288 S HN 0.700 nan 8.310 nan 0.000 0.478 289 Y N 2.021 122.168 120.300 -0.254 0.000 2.133 289 Y HA 0.041 4.553 4.550 -0.062 0.000 0.287 289 Y C 1.801 177.548 175.900 -0.255 0.000 1.134 289 Y CA 0.430 58.233 58.100 -0.495 0.000 1.133 289 Y CB -1.089 36.847 38.460 -0.872 0.000 0.987 289 Y HN 0.172 nan 8.280 nan 0.000 0.502 290 F N 0.094 119.604 119.950 -0.734 0.000 2.091 290 F HA -0.272 4.216 4.527 -0.064 0.000 0.299 290 F C 2.575 178.054 175.800 -0.536 0.000 1.103 290 F CA 2.036 59.584 58.000 -0.754 0.000 1.228 290 F CB -1.215 37.443 39.000 -0.571 0.000 0.984 290 F HN -0.050 nan 8.300 nan 0.000 0.477 291 V N 0.015 119.752 119.914 -0.294 0.000 2.295 291 V HA -0.326 3.756 4.120 -0.063 0.000 0.246 291 V C 2.412 178.398 176.094 -0.181 0.000 1.049 291 V CA 2.155 64.301 62.300 -0.257 0.000 1.024 291 V CB -0.806 30.843 31.823 -0.290 0.000 0.648 291 V HN 0.292 nan 8.190 nan 0.000 0.447 292 K N 0.820 121.126 120.400 -0.157 0.000 2.074 292 K HA -0.204 4.078 4.320 -0.063 0.000 0.209 292 K C 1.708 178.247 176.600 -0.102 0.000 1.048 292 K CA 1.915 58.147 56.287 -0.092 0.000 0.926 292 K CB -0.283 32.188 32.500 -0.049 0.000 0.713 292 K HN 0.475 nan 8.250 nan 0.000 0.444 293 A N 0.150 122.854 122.820 -0.193 0.000 2.370 293 A HA 0.263 4.545 4.320 -0.063 0.000 0.238 293 A C 0.932 178.391 177.584 -0.208 0.000 1.289 293 A CA 0.525 52.443 52.037 -0.199 0.000 0.885 293 A CB -0.354 18.456 19.000 -0.316 0.000 0.961 293 A HN 0.538 nan 8.150 nan 0.000 0.499 294 G N -0.562 108.136 108.800 -0.169 0.000 2.305 294 G HA2 -0.243 3.679 3.960 -0.063 0.000 0.287 294 G HA3 -0.243 3.679 3.960 -0.063 0.000 0.287 294 G C 0.325 175.142 174.900 -0.138 0.000 1.036 294 G CA 0.597 45.626 45.100 -0.118 0.000 0.887 294 G HN 0.582 nan 8.290 nan 0.000 0.505 295 L N 1.052 122.130 121.223 -0.242 0.000 2.912 295 L HA 0.161 4.463 4.340 -0.063 0.000 0.240 295 L C 2.392 179.209 176.870 -0.088 0.000 1.262 295 L CA 0.474 55.158 54.840 -0.261 0.000 1.058 295 L CB 0.053 41.739 42.059 -0.621 0.000 1.383 295 L HN 0.409 nan 8.230 nan 0.000 0.512 296 S N -0.469 115.193 115.700 -0.064 0.000 2.413 296 S HA -0.268 4.164 4.470 -0.063 0.000 0.237 296 S C 1.503 176.125 174.600 0.037 0.000 1.044 296 S CA 1.210 59.393 58.200 -0.028 0.000 1.024 296 S CB -0.387 62.797 63.200 -0.026 0.000 0.829 296 S HN 0.488 nan 8.310 nan 0.000 0.475 297 K N 0.855 121.289 120.400 0.056 0.000 2.743 297 K HA 0.299 4.581 4.320 -0.063 0.000 0.219 297 K C 0.613 177.295 176.600 0.136 0.000 1.003 297 K CA 0.214 56.554 56.287 0.088 0.000 1.156 297 K CB -0.249 32.305 32.500 0.090 0.000 0.932 297 K HN 0.451 nan 8.250 nan 0.000 0.490 298 L N -1.243 120.088 121.223 0.180 0.000 3.467 298 L HA -0.032 4.270 4.340 -0.063 0.000 0.315 298 L C 1.878 178.908 176.870 0.268 0.000 1.184 298 L CA 0.214 55.244 54.840 0.317 0.000 1.124 298 L CB 0.465 42.804 42.059 0.467 0.000 1.585 298 L HN 0.193 nan 8.230 nan 0.000 0.617 299 T N -3.076 111.564 114.554 0.144 0.000 2.977 299 T HA -0.155 4.157 4.350 -0.063 0.000 0.271 299 T C 1.296 176.037 174.700 0.068 0.000 1.105 299 T CA 1.637 63.733 62.100 -0.006 0.000 1.116 299 T CB -0.872 67.966 68.868 -0.049 0.000 0.878 299 T HN 0.391 nan 8.240 nan 0.000 0.509 300 N N 0.146 118.903 118.700 0.096 0.000 2.322 300 N HA 0.287 4.990 4.740 -0.063 0.000 0.194 300 N C 1.530 177.092 175.510 0.087 0.000 1.126 300 N CA 0.426 53.527 53.050 0.086 0.000 0.845 300 N CB -0.178 38.357 38.487 0.079 0.000 0.976 300 N HN 0.504 nan 8.380 nan 0.000 0.475 301 S N -0.637 115.135 115.700 0.120 0.000 2.819 301 S HA 0.342 4.774 4.470 -0.063 0.000 0.249 301 S C 1.330 176.056 174.600 0.210 0.000 1.030 301 S CA -0.383 57.906 58.200 0.148 0.000 1.052 301 S CB -0.051 63.265 63.200 0.194 0.000 1.017 301 S HN 0.525 nan 8.310 nan 0.000 0.576 302 I N 3.051 123.688 120.570 0.111 0.000 2.335 302 I HA -0.292 3.840 4.170 -0.063 0.000 0.251 302 I C 2.094 178.294 176.117 0.137 0.000 1.129 302 I CA 1.543 62.888 61.300 0.076 0.000 1.402 302 I CB -0.516 37.399 38.000 -0.143 0.000 1.069 302 I HN 0.502 nan 8.210 nan 0.000 0.424 303 N N 0.775 119.519 118.700 0.072 0.000 2.513 303 N HA -0.210 4.492 4.740 -0.063 0.000 0.187 303 N C 1.236 176.769 175.510 0.039 0.000 1.056 303 N CA 0.941 54.017 53.050 0.043 0.000 0.907 303 N CB -0.235 38.264 38.487 0.020 0.000 0.954 303 N HN 0.472 nan 8.380 nan 0.000 0.445 304 E N -1.197 119.028 120.200 0.041 0.000 2.481 304 E HA 0.126 4.438 4.350 -0.063 0.000 0.198 304 E C -0.486 176.033 176.600 -0.135 0.000 1.027 304 E CA -0.257 56.102 56.400 -0.068 0.000 0.900 304 E CB 0.216 29.832 29.700 -0.139 0.000 0.993 304 E HN 0.264 nan 8.360 nan 0.000 0.482 305 F N 0.000 119.994 119.950 0.073 0.000 2.286 305 F HA 0.000 4.488 4.527 -0.064 0.000 0.279 305 F CA 0.000 58.091 58.000 0.152 0.000 1.383 305 F CB 0.000 39.090 39.000 0.150 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574