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 1b4p_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRVDVLE DATA SEQUENCE NQAMDTRLQL AMVCYSPDFE RKKPEYLEGL PEKMKLYSEF LGKQPWFAGN DATA SEQUENCE KITYVDFLVY DVLDQHRIFE PKCLDAFPNL KDFVARFEGL KKISDYMKSG DATA SEQUENCE RFLSKPIFAK MAFWNPK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.355 177.300 0.092 0.000 1.155 1 P CA 0.000 63.139 63.100 0.066 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 M N 0.540 120.216 119.600 0.127 0.000 2.241 2 M HA 0.420 4.897 4.480 -0.004 0.000 0.335 2 M C -0.158 176.234 176.300 0.153 0.000 1.122 2 M CA -0.093 55.291 55.300 0.139 0.000 1.164 2 M CB 0.428 33.118 32.600 0.150 0.000 1.459 2 M HN 0.166 nan 8.290 nan 0.000 0.461 3 I N 3.389 124.047 120.570 0.147 0.000 2.362 3 I HA 0.329 4.497 4.170 -0.004 0.000 0.289 3 I C -0.994 175.190 176.117 0.112 0.000 0.994 3 I CA -0.903 60.489 61.300 0.153 0.000 1.158 3 I CB 1.524 39.641 38.000 0.195 0.000 1.315 3 I HN 0.479 nan 8.210 nan 0.000 0.451 4 L N 6.391 127.645 121.223 0.051 0.000 2.282 4 L HA 0.789 5.126 4.340 -0.004 0.000 0.288 4 L C 0.018 176.730 176.870 -0.265 0.000 1.033 4 L CA 0.262 55.042 54.840 -0.101 0.000 0.807 4 L CB 1.400 43.425 42.059 -0.057 0.000 1.209 4 L HN 0.637 nan 8.230 nan 0.000 0.423 5 G N 3.416 111.768 108.800 -0.746 0.000 2.495 5 G HA2 0.598 4.555 3.960 -0.004 0.000 0.318 5 G HA3 0.598 4.555 3.960 -0.004 0.000 0.318 5 G C -2.115 172.498 174.900 -0.478 0.000 1.257 5 G CA -0.302 44.312 45.100 -0.811 0.000 0.962 5 G HN 0.621 nan 8.290 nan 0.000 0.483 6 Y N -0.075 120.019 120.300 -0.344 0.000 2.732 6 Y HA 0.390 4.938 4.550 -0.004 0.000 0.342 6 Y C -1.089 174.713 175.900 -0.163 0.000 1.203 6 Y CA -1.734 56.164 58.100 -0.335 0.000 1.092 6 Y CB 0.732 39.077 38.460 -0.192 0.000 1.345 6 Y HN 0.700 nan 8.280 nan 0.000 0.458 7 W N 2.281 123.122 121.300 -0.765 0.000 2.089 7 W HA 0.135 4.792 4.660 -0.006 0.000 0.355 7 W C 0.786 177.222 176.519 -0.138 0.000 1.305 7 W CA 0.085 57.164 57.345 -0.443 0.000 1.281 7 W CB 0.319 29.401 29.460 -0.629 0.000 1.183 7 W HN 0.550 nan 8.180 nan 0.000 0.604 8 N N 1.797 120.646 118.700 0.248 0.000 3.243 8 N HA 0.181 4.919 4.740 -0.004 0.000 0.310 8 N C -1.274 174.299 175.510 0.105 0.000 1.313 8 N CA -0.108 53.031 53.050 0.148 0.000 1.204 8 N CB -0.449 38.111 38.487 0.122 0.000 1.483 8 N HN 0.278 nan 8.380 nan 0.000 0.553 9 V N -2.033 117.972 119.914 0.151 0.000 3.232 9 V HA 0.503 4.620 4.120 -0.004 0.000 0.303 9 V C 1.156 177.358 176.094 0.181 0.000 1.311 9 V CA -1.078 61.278 62.300 0.093 0.000 1.061 9 V CB 1.763 33.608 31.823 0.036 0.000 1.085 9 V HN 0.137 nan 8.190 nan 0.000 0.447 10 R N 1.036 121.547 120.500 0.017 0.000 2.062 10 R HA 0.214 4.552 4.340 -0.004 0.000 0.231 10 R C 1.536 177.873 176.300 0.062 0.000 1.136 10 R CA 2.177 58.251 56.100 -0.042 0.000 0.948 10 R CB -0.899 29.238 30.300 -0.273 0.000 0.845 10 R HN 1.943 nan 8.270 nan 0.000 0.430 11 G N 0.847 109.683 108.800 0.059 0.000 2.685 11 G HA2 -0.378 3.579 3.960 -0.004 0.000 0.329 11 G HA3 -0.378 3.579 3.960 -0.004 0.000 0.329 11 G C 0.407 175.348 174.900 0.068 0.000 1.271 11 G CA 0.929 46.144 45.100 0.192 0.000 1.003 11 G HN 0.512 nan 8.290 nan 0.000 0.549 12 L N -1.944 119.298 121.223 0.031 0.000 2.910 12 L HA 0.640 4.977 4.340 -0.004 0.000 0.252 12 L C 1.623 178.382 176.870 -0.185 0.000 1.195 12 L CA 1.259 56.072 54.840 -0.044 0.000 1.003 12 L CB 0.114 42.202 42.059 0.048 0.000 1.328 12 L HN 0.315 nan 8.230 nan 0.000 0.540 13 T N -2.369 111.967 114.554 -0.363 0.000 3.069 13 T HA 0.060 4.407 4.350 -0.004 0.000 0.252 13 T C 1.386 176.039 174.700 -0.078 0.000 1.053 13 T CA 0.484 62.356 62.100 -0.380 0.000 0.964 13 T CB -0.274 68.098 68.868 -0.826 0.000 1.005 13 T HN 0.417 nan 8.240 nan 0.000 0.532 14 H N 2.614 121.631 119.070 -0.088 0.000 2.352 14 H HA -0.040 4.514 4.556 -0.004 0.000 0.299 14 H C -0.906 174.500 175.328 0.130 0.000 1.097 14 H CA 1.486 57.560 56.048 0.044 0.000 1.311 14 H CB -0.861 28.941 29.762 0.067 0.000 1.377 14 H HN 0.256 nan 8.280 nan 0.000 0.504 15 P HA -0.108 nan 4.420 nan 0.000 0.218 15 P C 1.452 178.779 177.300 0.045 0.000 1.149 15 P CA 1.412 64.620 63.100 0.180 0.000 0.817 15 P CB 0.021 31.841 31.700 0.201 0.000 0.785 16 I N -0.955 119.590 120.570 -0.042 0.000 2.233 16 I HA -0.198 3.969 4.170 -0.004 0.000 0.243 16 I C 2.536 178.531 176.117 -0.203 0.000 1.093 16 I CA 1.310 62.531 61.300 -0.133 0.000 1.380 16 I CB -0.410 37.500 38.000 -0.150 0.000 1.067 16 I HN -0.185 nan 8.210 nan 0.000 0.413 17 R N 0.279 120.684 120.500 -0.158 0.000 2.096 17 R HA -0.190 4.147 4.340 -0.004 0.000 0.240 17 R C 2.208 178.344 176.300 -0.274 0.000 1.139 17 R CA 1.294 57.276 56.100 -0.197 0.000 0.952 17 R CB -0.384 29.936 30.300 0.034 0.000 0.854 17 R HN 0.214 nan 8.270 nan 0.000 0.436 18 L N 0.640 121.809 121.223 -0.091 0.000 2.017 18 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 18 L C 2.280 179.133 176.870 -0.029 0.000 1.073 18 L CA 1.532 56.397 54.840 0.042 0.000 0.745 18 L CB -1.120 41.163 42.059 0.375 0.000 0.894 18 L HN 0.288 nan 8.230 nan 0.000 0.432 19 L N -1.045 120.034 121.223 -0.240 0.000 2.056 19 L HA -0.218 4.119 4.340 -0.004 0.000 0.207 19 L C 2.564 179.238 176.870 -0.327 0.000 1.078 19 L CA 0.998 55.525 54.840 -0.522 0.000 0.749 19 L CB -0.074 41.609 42.059 -0.626 0.000 0.901 19 L HN 0.222 nan 8.230 nan 0.000 0.433 20 L N -0.462 120.542 121.223 -0.364 0.000 2.043 20 L HA -0.268 4.069 4.340 -0.004 0.000 0.212 20 L C 2.721 179.415 176.870 -0.294 0.000 1.075 20 L CA 1.300 55.894 54.840 -0.411 0.000 0.752 20 L CB -0.572 40.995 42.059 -0.822 0.000 0.891 20 L HN 0.325 nan 8.230 nan 0.000 0.432 21 E N -0.646 119.364 120.200 -0.316 0.000 2.028 21 E HA -0.256 4.092 4.350 -0.004 0.000 0.191 21 E C 2.026 178.554 176.600 -0.121 0.000 0.988 21 E CA 1.439 57.700 56.400 -0.230 0.000 0.799 21 E CB -0.471 28.947 29.700 -0.470 0.000 0.755 21 E HN 0.482 nan 8.360 nan 0.000 0.447 22 Y N 2.144 122.330 120.300 -0.189 0.000 2.114 22 Y HA -0.250 4.297 4.550 -0.005 0.000 0.282 22 Y C 2.498 178.277 175.900 -0.202 0.000 1.165 22 Y CA 2.553 60.571 58.100 -0.138 0.000 1.148 22 Y CB -0.378 38.092 38.460 0.017 0.000 0.972 22 Y HN 0.104 nan 8.280 nan 0.000 0.504 23 T N -3.493 110.892 114.554 -0.281 0.000 3.148 23 T HA 0.050 4.397 4.350 -0.004 0.000 0.253 23 T C 0.617 175.057 174.700 -0.433 0.000 1.134 23 T CA 0.805 62.584 62.100 -0.533 0.000 1.051 23 T CB -0.413 67.898 68.868 -0.929 0.000 0.959 23 T HN 0.442 nan 8.240 nan 0.000 0.525 24 D N 0.327 120.570 120.400 -0.262 0.000 2.981 24 D HA -0.132 4.505 4.640 -0.004 0.000 0.223 24 D C -0.553 175.696 176.300 -0.084 0.000 1.151 24 D CA 0.546 54.454 54.000 -0.154 0.000 0.827 24 D CB -1.673 39.022 40.800 -0.176 0.000 1.101 24 D HN 0.487 nan 8.370 nan 0.000 0.426 25 S N -0.327 115.331 115.700 -0.069 0.000 2.564 25 S HA 0.310 4.777 4.470 -0.004 0.000 0.278 25 S C 0.311 174.999 174.600 0.146 0.000 1.333 25 S CA -0.242 57.981 58.200 0.038 0.000 1.048 25 S CB 1.608 64.818 63.200 0.016 0.000 0.900 25 S HN 0.306 nan 8.310 nan 0.000 0.505 26 S N 3.067 118.841 115.700 0.123 0.000 2.439 26 S HA 0.523 4.990 4.470 -0.004 0.000 0.282 26 S C -0.814 173.892 174.600 0.177 0.000 1.170 26 S CA -0.599 57.661 58.200 0.101 0.000 1.054 26 S CB -0.428 62.800 63.200 0.047 0.000 0.956 26 S HN 0.618 nan 8.310 nan 0.000 0.490 27 Y N 1.467 121.762 120.300 -0.007 0.000 2.625 27 Y HA 0.751 5.298 4.550 -0.005 0.000 0.338 27 Y C -1.118 174.783 175.900 0.002 0.000 1.123 27 Y CA -1.254 56.846 58.100 0.000 0.000 1.046 27 Y CB 0.835 39.289 38.460 -0.011 0.000 1.299 27 Y HN 0.653 nan 8.280 nan 0.000 0.464 28 E N 0.894 121.109 120.200 0.025 0.000 2.266 28 E HA 0.530 4.877 4.350 -0.004 0.000 0.268 28 E C -1.588 175.080 176.600 0.113 0.000 0.879 28 E CA -1.044 55.334 56.400 -0.036 0.000 0.762 28 E CB 2.975 32.663 29.700 -0.021 0.000 1.199 28 E HN 0.753 nan 8.360 nan 0.000 0.422 29 E N 1.593 121.838 120.200 0.075 0.000 2.183 29 E HA 0.250 4.597 4.350 -0.004 0.000 0.271 29 E C -1.096 175.500 176.600 -0.007 0.000 0.919 29 E CA -0.867 55.584 56.400 0.085 0.000 0.781 29 E CB 2.342 32.121 29.700 0.132 0.000 1.140 29 E HN 0.335 nan 8.360 nan 0.000 0.402 30 K N 3.206 123.566 120.400 -0.066 0.000 2.265 30 K HA 0.318 4.636 4.320 -0.004 0.000 0.267 30 K C -0.747 175.714 176.600 -0.232 0.000 0.994 30 K CA -0.521 55.651 56.287 -0.191 0.000 0.860 30 K CB 0.811 33.166 32.500 -0.241 0.000 1.099 30 K HN 0.344 nan 8.250 nan 0.000 0.448 31 R N 4.001 124.384 120.500 -0.194 0.000 2.337 31 R HA 0.225 4.563 4.340 -0.004 0.000 0.319 31 R C -1.070 175.180 176.300 -0.083 0.000 0.954 31 R CA -0.737 55.322 56.100 -0.068 0.000 0.840 31 R CB 0.857 31.174 30.300 0.029 0.000 1.164 31 R HN 0.514 nan 8.270 nan 0.000 0.472 32 Y N 1.012 121.295 120.300 -0.029 0.000 2.304 32 Y HA 0.340 4.888 4.550 -0.004 0.000 0.327 32 Y C 0.943 176.996 175.900 0.255 0.000 1.209 32 Y CA -0.301 57.832 58.100 0.056 0.000 1.299 32 Y CB 1.055 39.407 38.460 -0.181 0.000 1.249 32 Y HN 0.575 nan 8.280 nan 0.000 0.519 33 A N 3.842 126.901 122.820 0.398 0.000 2.286 33 A HA 0.662 4.979 4.320 -0.004 0.000 0.286 33 A C -0.603 177.225 177.584 0.408 0.000 1.097 33 A CA -0.722 51.502 52.037 0.311 0.000 0.821 33 A CB 0.625 19.742 19.000 0.196 0.000 1.076 33 A HN 0.842 nan 8.150 nan 0.000 0.490 34 M N 1.740 121.458 119.600 0.197 0.000 2.321 34 M HA 0.508 4.986 4.480 -0.004 0.000 0.315 34 M C 0.481 176.823 176.300 0.070 0.000 1.052 34 M CA -0.287 55.041 55.300 0.046 0.000 0.936 34 M CB 1.504 33.948 32.600 -0.260 0.000 1.639 34 M HN 0.913 nan 8.290 nan 0.000 0.433 35 G N 3.160 112.018 108.800 0.096 0.000 2.562 35 G HA2 0.041 3.998 3.960 -0.004 0.000 0.233 35 G HA3 0.041 3.998 3.960 -0.004 0.000 0.233 35 G C -0.338 174.615 174.900 0.090 0.000 1.266 35 G CA -0.299 44.848 45.100 0.079 0.000 0.852 35 G HN 0.793 nan 8.290 nan 0.000 0.581 36 D N -0.118 120.293 120.400 0.019 0.000 2.447 36 D HA 0.432 5.069 4.640 -0.004 0.000 0.265 36 D C 0.920 177.095 176.300 -0.209 0.000 1.250 36 D CA 0.110 54.099 54.000 -0.018 0.000 1.046 36 D CB 1.117 41.906 40.800 -0.018 0.000 1.095 36 D HN 0.523 nan 8.370 nan 0.000 0.555 37 A N 0.490 123.125 122.820 -0.308 0.000 2.406 37 A HA 0.281 4.598 4.320 -0.004 0.000 0.243 37 A C -1.588 175.790 177.584 -0.343 0.000 1.082 37 A CA -0.550 51.149 52.037 -0.564 0.000 0.786 37 A CB -0.019 18.700 19.000 -0.467 0.000 1.029 37 A HN 0.414 nan 8.150 nan 0.000 0.495 38 P HA 0.126 nan 4.420 nan 0.000 0.272 38 P C -0.228 176.747 177.300 -0.541 0.000 1.276 38 P CA 0.599 63.407 63.100 -0.487 0.000 0.871 38 P CB 0.174 31.740 31.700 -0.222 0.000 1.313 39 D N -2.422 117.772 120.400 -0.343 0.000 2.339 39 D HA -0.076 4.561 4.640 -0.004 0.000 0.217 39 D C -0.103 176.186 176.300 -0.019 0.000 1.050 39 D CA -0.577 53.339 54.000 -0.140 0.000 0.856 39 D CB -1.035 39.732 40.800 -0.054 0.000 0.922 39 D HN -0.102 nan 8.370 nan 0.000 0.518 40 Y N 0.667 120.945 120.300 -0.037 0.000 3.054 40 Y HA -0.277 4.271 4.550 -0.005 0.000 0.210 40 Y C 0.160 176.040 175.900 -0.033 0.000 1.212 40 Y CA -0.031 58.032 58.100 -0.061 0.000 1.118 40 Y CB -2.676 35.728 38.460 -0.093 0.000 1.292 40 Y HN 0.174 nan 8.280 nan 0.000 0.533 41 D N 0.698 121.161 120.400 0.106 0.000 2.752 41 D HA -0.062 4.575 4.640 -0.004 0.000 0.225 41 D C 0.850 177.248 176.300 0.163 0.000 1.104 41 D CA 0.800 54.867 54.000 0.112 0.000 0.832 41 D CB 0.641 41.491 40.800 0.082 0.000 1.161 41 D HN 0.473 nan 8.370 nan 0.000 0.505 42 R N 1.989 122.612 120.500 0.205 0.000 2.543 42 R HA 0.098 4.435 4.340 -0.004 0.000 0.323 42 R C 2.027 178.514 176.300 0.313 0.000 1.002 42 R CA 0.359 56.675 56.100 0.360 0.000 1.106 42 R CB 0.212 30.800 30.300 0.480 0.000 1.280 42 R HN 0.515 nan 8.270 nan 0.000 0.549 43 S N 1.060 116.882 115.700 0.202 0.000 2.381 43 S HA -0.337 4.131 4.470 -0.004 0.000 0.230 43 S C 1.956 176.654 174.600 0.163 0.000 1.052 43 S CA 1.156 59.441 58.200 0.142 0.000 1.068 43 S CB -0.239 63.025 63.200 0.107 0.000 0.918 43 S HN 0.320 nan 8.310 nan 0.000 0.448 44 Q N -0.053 119.891 119.800 0.240 0.000 2.133 44 Q HA -0.188 4.149 4.340 -0.004 0.000 0.208 44 Q C 1.924 178.148 176.000 0.373 0.000 0.991 44 Q CA 2.121 58.108 55.803 0.307 0.000 0.867 44 Q CB -0.295 28.666 28.738 0.373 0.000 0.911 44 Q HN 0.950 nan 8.270 nan 0.000 0.417 45 W N 0.294 121.618 121.300 0.040 0.000 2.480 45 W HA -0.089 4.570 4.660 -0.002 0.000 0.299 45 W C 1.549 177.956 176.519 -0.186 0.000 1.187 45 W CA 0.317 57.440 57.345 -0.369 0.000 1.347 45 W CB -0.305 28.668 29.460 -0.812 0.000 1.121 45 W HN 0.057 nan 8.180 nan 0.000 0.533 46 L N 1.538 122.514 121.223 -0.411 0.000 2.129 46 L HA -0.295 4.043 4.340 -0.004 0.000 0.212 46 L C 2.229 178.930 176.870 -0.282 0.000 1.087 46 L CA 1.682 56.246 54.840 -0.460 0.000 0.757 46 L CB -1.218 40.746 42.059 -0.157 0.000 0.896 46 L HN 0.164 nan 8.230 nan 0.000 0.434 47 N N 0.143 118.764 118.700 -0.131 0.000 2.104 47 N HA -0.206 4.531 4.740 -0.004 0.000 0.190 47 N C 1.279 176.728 175.510 -0.101 0.000 1.024 47 N CA 1.624 54.638 53.050 -0.060 0.000 0.853 47 N CB 0.052 38.551 38.487 0.020 0.000 1.008 47 N HN 0.596 nan 8.380 nan 0.000 0.424 48 E N 0.515 120.614 120.200 -0.167 0.000 2.498 48 E HA 0.039 4.387 4.350 -0.004 0.000 0.203 48 E C 1.342 177.675 176.600 -0.444 0.000 1.013 48 E CA -0.102 56.196 56.400 -0.170 0.000 0.927 48 E CB 0.176 29.885 29.700 0.015 0.000 1.012 48 E HN 0.180 nan 8.360 nan 0.000 0.482 49 K N 1.015 120.864 120.400 -0.918 0.000 2.127 49 K HA -0.160 4.157 4.320 -0.004 0.000 0.208 49 K C 0.634 176.633 176.600 -1.002 0.000 1.047 49 K CA 1.488 56.892 56.287 -1.472 0.000 0.927 49 K CB -0.094 31.342 32.500 -1.772 0.000 0.716 49 K HN 0.125 nan 8.250 nan 0.000 0.450 50 F N 0.058 119.801 119.950 -0.344 0.000 2.664 50 F HA 0.198 4.724 4.527 -0.003 0.000 0.303 50 F C 0.939 176.642 175.800 -0.162 0.000 1.092 50 F CA 0.018 57.892 58.000 -0.210 0.000 1.305 50 F CB 0.664 39.562 39.000 -0.170 0.000 1.054 50 F HN -0.117 nan 8.300 nan 0.000 0.565 51 K N -0.077 120.282 120.400 -0.068 0.000 2.358 51 K HA 0.266 4.584 4.320 -0.004 0.000 0.197 51 K C 1.101 177.661 176.600 -0.068 0.000 1.025 51 K CA 0.240 56.502 56.287 -0.042 0.000 1.104 51 K CB 0.344 32.825 32.500 -0.031 0.000 0.855 51 K HN 0.307 nan 8.250 nan 0.000 0.531 52 L N 0.090 121.240 121.223 -0.121 0.000 2.607 52 L HA 0.210 4.547 4.340 -0.004 0.000 0.228 52 L C 0.923 177.722 176.870 -0.118 0.000 1.123 52 L CA 0.110 54.865 54.840 -0.142 0.000 0.890 52 L CB 0.169 42.066 42.059 -0.271 0.000 1.103 52 L HN 0.358 nan 8.230 nan 0.000 0.468 53 G N 1.019 109.767 108.800 -0.086 0.000 2.176 53 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.252 53 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.252 53 G C 0.068 174.919 174.900 -0.082 0.000 1.024 53 G CA -0.119 44.940 45.100 -0.069 0.000 0.755 53 G HN 0.220 nan 8.290 nan 0.000 0.507 54 L N -0.055 121.108 121.223 -0.101 0.000 2.375 54 L HA 0.357 4.694 4.340 -0.004 0.000 0.271 54 L C 1.306 178.128 176.870 -0.081 0.000 1.107 54 L CA -0.952 53.842 54.840 -0.077 0.000 0.806 54 L CB 0.674 42.683 42.059 -0.083 0.000 1.146 54 L HN 0.008 nan 8.230 nan 0.000 0.447 55 D N 1.659 122.008 120.400 -0.086 0.000 2.097 55 D HA -0.077 4.560 4.640 -0.004 0.000 0.197 55 D C -0.020 175.999 176.300 -0.468 0.000 0.984 55 D CA 1.899 55.729 54.000 -0.283 0.000 0.826 55 D CB 0.145 40.785 40.800 -0.266 0.000 0.973 55 D HN 0.211 nan 8.370 nan 0.000 0.460 56 F N 1.094 121.057 119.950 0.022 0.000 2.552 56 F HA 0.315 4.840 4.527 -0.004 0.000 0.369 56 F C -2.220 173.594 175.800 0.023 0.000 1.112 56 F CA -2.343 55.679 58.000 0.037 0.000 1.129 56 F CB 1.675 40.698 39.000 0.039 0.000 1.360 56 F HN -0.322 nan 8.300 nan 0.000 0.473 57 P HA 0.116 nan 4.420 nan 0.000 0.264 57 P C -0.369 177.037 177.300 0.177 0.000 1.193 57 P CA 0.366 63.476 63.100 0.017 0.000 0.763 57 P CB 0.679 32.145 31.700 -0.390 0.000 0.810 58 N N 1.827 120.695 118.700 0.279 0.000 3.227 58 N HA 0.423 5.161 4.740 -0.004 0.000 0.241 58 N C -1.973 173.532 175.510 -0.008 0.000 1.480 58 N CA -0.477 52.691 53.050 0.198 0.000 0.886 58 N CB 0.921 39.493 38.487 0.141 0.000 1.406 58 N HN 0.124 nan 8.380 nan 0.000 0.514 59 L N 1.953 123.070 121.223 -0.176 0.000 2.385 59 L HA 0.570 4.908 4.340 -0.004 0.000 0.273 59 L C -2.096 174.827 176.870 0.089 0.000 0.990 59 L CA -1.514 53.148 54.840 -0.296 0.000 0.821 59 L CB 2.499 44.009 42.059 -0.916 0.000 1.279 59 L HN 0.432 nan 8.230 nan 0.000 0.412 60 P HA 0.205 nan 4.420 nan 0.000 0.274 60 P C -1.717 175.568 177.300 -0.025 0.000 1.246 60 P CA -0.154 62.942 63.100 -0.008 0.000 0.795 60 P CB 0.773 32.377 31.700 -0.161 0.000 1.006 61 Y N -0.779 119.494 120.300 -0.045 0.000 2.512 61 Y HA 0.754 5.302 4.550 -0.004 0.000 0.348 61 Y C -1.711 174.184 175.900 -0.009 0.000 0.990 61 Y CA -1.810 56.276 58.100 -0.022 0.000 1.033 61 Y CB 1.076 39.538 38.460 0.003 0.000 1.259 61 Y HN 0.223 nan 8.280 nan 0.000 0.461 62 L N 4.119 125.457 121.223 0.192 0.000 2.385 62 L HA 0.702 5.040 4.340 -0.004 0.000 0.273 62 L C -1.572 175.391 176.870 0.155 0.000 0.990 62 L CA -0.744 54.171 54.840 0.124 0.000 0.821 62 L CB 1.565 43.644 42.059 0.033 0.000 1.279 62 L HN 0.766 nan 8.230 nan 0.000 0.412 63 I N 4.063 124.739 120.570 0.177 0.000 2.355 63 I HA 0.336 4.503 4.170 -0.004 0.000 0.288 63 I C -0.977 175.193 176.117 0.087 0.000 0.999 63 I CA -0.295 61.075 61.300 0.116 0.000 1.163 63 I CB 1.587 39.669 38.000 0.136 0.000 1.316 63 I HN 0.529 nan 8.210 nan 0.000 0.454 64 D N 5.898 126.327 120.400 0.048 0.000 2.441 64 D HA 0.460 5.097 4.640 -0.004 0.000 0.287 64 D C 0.658 176.996 176.300 0.062 0.000 1.198 64 D CA 0.449 54.501 54.000 0.087 0.000 0.894 64 D CB 0.593 41.498 40.800 0.176 0.000 1.070 64 D HN 0.766 nan 8.370 nan 0.000 0.499 65 G N 2.293 111.126 108.800 0.055 0.000 2.574 65 G HA2 -0.387 3.570 3.960 -0.004 0.000 0.301 65 G HA3 -0.387 3.570 3.960 -0.004 0.000 0.301 65 G C 1.276 176.189 174.900 0.021 0.000 1.166 65 G CA 0.651 45.775 45.100 0.040 0.000 0.971 65 G HN 0.818 nan 8.290 nan 0.000 0.542 66 S N 1.052 116.762 115.700 0.017 0.000 2.461 66 S HA 0.152 4.619 4.470 -0.004 0.000 0.228 66 S C 1.140 175.728 174.600 -0.019 0.000 1.005 66 S CA 1.244 59.445 58.200 0.001 0.000 0.942 66 S CB 0.004 63.207 63.200 0.005 0.000 0.776 66 S HN 0.779 nan 8.310 nan 0.000 0.514 67 R N 2.040 122.519 120.500 -0.035 0.000 2.308 67 R HA 0.467 4.805 4.340 -0.004 0.000 0.305 67 R C -0.625 175.610 176.300 -0.109 0.000 1.053 67 R CA -0.088 55.949 56.100 -0.105 0.000 0.957 67 R CB 0.594 30.768 30.300 -0.210 0.000 1.022 67 R HN 0.248 nan 8.270 nan 0.000 0.461 68 K N 4.400 124.740 120.400 -0.099 0.000 2.502 68 K HA 0.457 4.774 4.320 -0.004 0.000 0.254 68 K C -0.649 175.913 176.600 -0.063 0.000 0.947 68 K CA -0.447 55.804 56.287 -0.060 0.000 0.834 68 K CB 1.863 34.335 32.500 -0.046 0.000 1.112 68 K HN 0.437 nan 8.250 nan 0.000 0.427 69 I N 1.754 122.294 120.570 -0.051 0.000 2.509 69 I HA 0.333 4.500 4.170 -0.004 0.000 0.293 69 I C 0.268 176.412 176.117 0.045 0.000 1.020 69 I CA -0.754 60.521 61.300 -0.043 0.000 1.088 69 I CB 2.277 40.181 38.000 -0.161 0.000 1.267 69 I HN 0.649 nan 8.210 nan 0.000 0.430 70 T N 1.190 115.784 114.554 0.067 0.000 2.910 70 T HA 0.609 4.956 4.350 -0.004 0.000 0.287 70 T C -0.871 173.856 174.700 0.046 0.000 1.050 70 T CA -0.733 61.421 62.100 0.091 0.000 1.011 70 T CB 1.911 70.862 68.868 0.138 0.000 1.195 70 T HN 0.516 nan 8.240 nan 0.000 0.540 71 Q N 0.359 120.182 119.800 0.037 0.000 2.804 71 Q HA -0.129 4.209 4.340 -0.004 0.000 0.164 71 Q C 1.209 177.209 176.000 -0.000 0.000 1.455 71 Q CA 0.679 56.490 55.803 0.013 0.000 0.430 71 Q CB -1.408 27.325 28.738 -0.008 0.000 0.615 71 Q HN 1.259 nan 8.270 nan 0.000 0.320 72 S N 1.787 117.484 115.700 -0.004 0.000 2.372 72 S HA -0.251 4.217 4.470 -0.004 0.000 0.227 72 S C 1.230 175.823 174.600 -0.012 0.000 1.044 72 S CA 1.676 59.861 58.200 -0.025 0.000 1.050 72 S CB -0.028 63.150 63.200 -0.037 0.000 0.901 72 S HN 0.655 nan 8.310 nan 0.000 0.447 73 N N 2.903 121.609 118.700 0.010 0.000 2.104 73 N HA -0.012 4.726 4.740 -0.004 0.000 0.190 73 N C 2.046 177.540 175.510 -0.027 0.000 1.024 73 N CA 1.559 54.621 53.050 0.020 0.000 0.853 73 N CB -1.043 37.476 38.487 0.054 0.000 1.008 73 N HN 0.662 nan 8.380 nan 0.000 0.424 74 A N 1.288 124.096 122.820 -0.021 0.000 1.933 74 A HA -0.060 4.257 4.320 -0.004 0.000 0.218 74 A C 2.353 179.927 177.584 -0.016 0.000 1.175 74 A CA 0.874 52.897 52.037 -0.023 0.000 0.628 74 A CB -0.609 18.384 19.000 -0.012 0.000 0.814 74 A HN 0.206 nan 8.150 nan 0.000 0.444 75 I N -0.518 120.041 120.570 -0.018 0.000 2.202 75 I HA -0.267 3.900 4.170 -0.004 0.000 0.242 75 I C 2.575 178.678 176.117 -0.024 0.000 1.091 75 I CA 1.143 62.446 61.300 0.005 0.000 1.368 75 I CB -0.328 37.658 38.000 -0.023 0.000 1.058 75 I HN 0.280 nan 8.210 nan 0.000 0.410 76 M N 0.169 119.713 119.600 -0.093 0.000 2.149 76 M HA -0.196 4.282 4.480 -0.004 0.000 0.261 76 M C 2.351 178.393 176.300 -0.431 0.000 1.064 76 M CA 1.813 56.990 55.300 -0.205 0.000 1.102 76 M CB -1.219 31.315 32.600 -0.111 0.000 1.369 76 M HN 0.239 nan 8.290 nan 0.000 0.408 77 R N -1.329 118.916 120.500 -0.426 0.000 2.119 77 R HA -0.118 4.219 4.340 -0.004 0.000 0.222 77 R C 2.206 178.392 176.300 -0.191 0.000 1.088 77 R CA 0.903 56.721 56.100 -0.470 0.000 0.984 77 R CB -0.436 29.700 30.300 -0.273 0.000 0.884 77 R HN 0.317 nan 8.270 nan 0.000 0.447 78 Y N 1.772 121.960 120.300 -0.187 0.000 2.114 78 Y HA -0.178 4.370 4.550 -0.004 0.000 0.284 78 Y C 1.870 177.701 175.900 -0.115 0.000 1.143 78 Y CA 1.471 59.500 58.100 -0.117 0.000 1.135 78 Y CB -0.310 38.101 38.460 -0.082 0.000 0.980 78 Y HN -0.091 nan 8.280 nan 0.000 0.499 79 L N -0.201 120.918 121.223 -0.172 0.000 2.046 79 L HA -0.223 4.114 4.340 -0.004 0.000 0.208 79 L C 2.817 179.600 176.870 -0.145 0.000 1.077 79 L CA 1.111 55.836 54.840 -0.193 0.000 0.747 79 L CB -1.136 40.876 42.059 -0.079 0.000 0.896 79 L HN 0.356 nan 8.230 nan 0.000 0.432 80 A N 0.293 123.014 122.820 -0.166 0.000 1.873 80 A HA -0.247 4.070 4.320 -0.004 0.000 0.218 80 A C 2.422 179.977 177.584 -0.048 0.000 1.193 80 A CA 1.803 53.794 52.037 -0.077 0.000 0.629 80 A CB -0.553 18.348 19.000 -0.164 0.000 0.826 80 A HN 0.324 nan 8.150 nan 0.000 0.447 81 R N -0.719 119.702 120.500 -0.132 0.000 2.081 81 R HA -0.136 4.201 4.340 -0.004 0.000 0.235 81 R C 2.401 178.616 176.300 -0.141 0.000 1.131 81 R CA 1.655 57.684 56.100 -0.118 0.000 0.960 81 R CB -0.301 29.922 30.300 -0.128 0.000 0.856 81 R HN 0.643 nan 8.270 nan 0.000 0.436 82 K N -0.108 120.103 120.400 -0.314 0.000 2.211 82 K HA -0.134 4.183 4.320 -0.004 0.000 0.203 82 K C 0.922 177.248 176.600 -0.456 0.000 1.050 82 K CA 1.253 57.268 56.287 -0.454 0.000 0.945 82 K CB 0.175 32.235 32.500 -0.733 0.000 0.732 82 K HN 0.305 nan 8.250 nan 0.000 0.451 83 H N -0.923 118.138 119.070 -0.014 0.000 2.592 83 H HA 0.081 4.634 4.556 -0.004 0.000 0.279 83 H C -0.566 174.826 175.328 0.105 0.000 1.089 83 H CA -0.036 56.005 56.048 -0.012 0.000 1.150 83 H CB 0.449 30.178 29.762 -0.055 0.000 1.575 83 H HN 0.273 nan 8.280 nan 0.000 0.547 84 H N -0.098 118.986 119.070 0.024 0.000 2.756 84 H HA -0.132 4.421 4.556 -0.004 0.000 0.315 84 H C 0.277 175.656 175.328 0.085 0.000 1.210 84 H CA 0.289 56.362 56.048 0.043 0.000 1.150 84 H CB -2.404 27.381 29.762 0.037 0.000 1.463 84 H HN 0.367 nan 8.280 nan 0.000 0.427 85 L N -0.872 120.478 121.223 0.212 0.000 3.034 85 L HA 0.257 4.595 4.340 -0.004 0.000 0.245 85 L C 0.310 177.333 176.870 0.255 0.000 1.295 85 L CA -0.129 54.838 54.840 0.212 0.000 1.068 85 L CB 0.375 42.560 42.059 0.210 0.000 1.426 85 L HN 0.273 nan 8.230 nan 0.000 0.531 86 C N -0.171 119.249 119.300 0.200 0.000 2.349 86 C HA 0.690 5.147 4.460 -0.004 0.000 0.361 86 C C 1.341 176.412 174.990 0.134 0.000 1.189 86 C CA -0.804 58.337 59.018 0.205 0.000 2.155 86 C CB 1.341 29.158 27.740 0.128 0.000 2.336 86 C HN 0.593 nan 8.230 nan 0.000 0.540 87 G N 0.503 109.375 108.800 0.121 0.000 2.441 87 G HA2 0.297 4.254 3.960 -0.004 0.000 0.243 87 G HA3 0.297 4.254 3.960 -0.004 0.000 0.243 87 G C 0.216 175.158 174.900 0.069 0.000 1.281 87 G CA 0.044 45.196 45.100 0.088 0.000 0.854 87 G HN 0.915 nan 8.290 nan 0.000 0.560 88 E N -0.484 119.751 120.200 0.058 0.000 2.490 88 E HA 0.073 4.421 4.350 -0.004 0.000 0.209 88 E C 1.099 177.721 176.600 0.035 0.000 0.971 88 E CA 0.327 56.751 56.400 0.041 0.000 0.988 88 E CB 0.747 30.473 29.700 0.043 0.000 1.029 88 E HN 0.617 nan 8.360 nan 0.000 0.496 89 T N -2.115 112.463 114.554 0.040 0.000 2.926 89 T HA 0.276 4.624 4.350 -0.004 0.000 0.289 89 T C 0.817 175.539 174.700 0.037 0.000 1.054 89 T CA -0.736 61.385 62.100 0.033 0.000 1.015 89 T CB 2.239 71.126 68.868 0.031 0.000 1.167 89 T HN -0.230 nan 8.240 nan 0.000 0.526 90 E N 0.344 120.563 120.200 0.032 0.000 2.077 90 E HA -0.167 4.181 4.350 -0.004 0.000 0.193 90 E C 1.894 178.518 176.600 0.040 0.000 0.989 90 E CA 1.835 58.255 56.400 0.034 0.000 0.800 90 E CB -0.243 29.474 29.700 0.028 0.000 0.746 90 E HN 0.813 nan 8.360 nan 0.000 0.452 91 E N 0.018 120.240 120.200 0.036 0.000 2.110 91 E HA -0.241 4.106 4.350 -0.004 0.000 0.193 91 E C 1.814 178.444 176.600 0.050 0.000 0.988 91 E CA 1.280 57.703 56.400 0.038 0.000 0.804 91 E CB -0.027 29.687 29.700 0.023 0.000 0.745 91 E HN 0.388 nan 8.360 nan 0.000 0.458 92 E N -0.160 120.071 120.200 0.051 0.000 2.107 92 E HA -0.114 4.234 4.350 -0.004 0.000 0.191 92 E C 2.279 178.924 176.600 0.076 0.000 0.982 92 E CA 0.515 56.954 56.400 0.064 0.000 0.809 92 E CB 0.097 29.835 29.700 0.063 0.000 0.756 92 E HN 0.162 nan 8.360 nan 0.000 0.459 93 R N 0.385 120.926 120.500 0.069 0.000 2.075 93 R HA -0.098 4.239 4.340 -0.004 0.000 0.232 93 R C 2.398 178.745 176.300 0.077 0.000 1.126 93 R CA 1.025 57.169 56.100 0.074 0.000 0.963 93 R CB -0.327 30.011 30.300 0.064 0.000 0.858 93 R HN 0.195 nan 8.270 nan 0.000 0.435 94 I N 0.599 121.214 120.570 0.074 0.000 2.118 94 I HA -0.343 3.824 4.170 -0.004 0.000 0.241 94 I C 2.518 178.703 176.117 0.113 0.000 1.070 94 I CA 1.598 62.946 61.300 0.080 0.000 1.327 94 I CB -0.329 37.715 38.000 0.074 0.000 1.034 94 I HN 0.140 nan 8.210 nan 0.000 0.405 95 R N 0.151 120.746 120.500 0.159 0.000 2.091 95 R HA -0.146 4.191 4.340 -0.004 0.000 0.238 95 R C 2.316 178.733 176.300 0.194 0.000 1.136 95 R CA 1.443 57.715 56.100 0.287 0.000 0.959 95 R CB -0.605 29.855 30.300 0.267 0.000 0.856 95 R HN 0.225 nan 8.270 nan 0.000 0.437 96 V N 1.588 121.566 119.914 0.108 0.000 2.261 96 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 96 V C 1.629 177.730 176.094 0.011 0.000 1.047 96 V CA 2.075 64.379 62.300 0.007 0.000 1.015 96 V CB -0.436 31.375 31.823 -0.020 0.000 0.642 96 V HN 0.293 nan 8.190 nan 0.000 0.446 97 D N -0.146 120.287 120.400 0.055 0.000 2.104 97 D HA -0.143 4.494 4.640 -0.004 0.000 0.194 97 D C 2.159 178.467 176.300 0.013 0.000 0.994 97 D CA 1.392 55.424 54.000 0.052 0.000 0.830 97 D CB -0.480 40.354 40.800 0.056 0.000 0.959 97 D HN 0.310 nan 8.370 nan 0.000 0.452 98 V N 1.069 120.977 119.914 -0.011 0.000 2.255 98 V HA -0.208 3.910 4.120 -0.004 0.000 0.247 98 V C 2.647 178.658 176.094 -0.137 0.000 1.051 98 V CA 1.172 63.422 62.300 -0.083 0.000 1.018 98 V CB -0.401 31.353 31.823 -0.115 0.000 0.641 98 V HN 0.240 nan 8.190 nan 0.000 0.445 99 L N -0.186 120.960 121.223 -0.129 0.000 2.093 99 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 99 L C 2.673 179.489 176.870 -0.091 0.000 1.085 99 L CA 1.869 56.608 54.840 -0.168 0.000 0.755 99 L CB -0.489 41.501 42.059 -0.117 0.000 0.904 99 L HN 0.535 nan 8.230 nan 0.000 0.435 100 E N 0.430 120.602 120.200 -0.046 0.000 2.065 100 E HA -0.291 4.057 4.350 -0.004 0.000 0.201 100 E C 1.720 178.335 176.600 0.025 0.000 1.016 100 E CA 1.787 58.199 56.400 0.021 0.000 0.818 100 E CB -0.010 29.757 29.700 0.111 0.000 0.749 100 E HN 0.532 nan 8.360 nan 0.000 0.453 101 N N 0.071 118.772 118.700 0.003 0.000 2.188 101 N HA -0.168 4.569 4.740 -0.004 0.000 0.184 101 N C 1.953 177.449 175.510 -0.024 0.000 1.018 101 N CA 1.114 54.162 53.050 -0.005 0.000 0.858 101 N CB -0.236 38.243 38.487 -0.013 0.000 0.989 101 N HN 0.209 nan 8.380 nan 0.000 0.426 102 Q N 1.191 120.952 119.800 -0.065 0.000 2.123 102 Q HA 0.113 4.450 4.340 -0.004 0.000 0.199 102 Q C 1.831 177.840 176.000 0.014 0.000 0.966 102 Q CA 1.318 57.070 55.803 -0.085 0.000 0.845 102 Q CB -0.313 28.289 28.738 -0.227 0.000 0.907 102 Q HN 0.314 nan 8.270 nan 0.000 0.439 103 A N -0.107 122.731 122.820 0.031 0.000 1.930 103 A HA -0.156 4.161 4.320 -0.004 0.000 0.217 103 A C 2.047 179.667 177.584 0.060 0.000 1.175 103 A CA 1.645 53.720 52.037 0.064 0.000 0.627 103 A CB -0.574 18.433 19.000 0.010 0.000 0.815 103 A HN 0.524 nan 8.150 nan 0.000 0.443 104 M N 0.108 119.737 119.600 0.048 0.000 2.067 104 M HA -0.133 4.344 4.480 -0.004 0.000 0.260 104 M C 1.317 177.654 176.300 0.062 0.000 1.069 104 M CA 2.279 57.612 55.300 0.056 0.000 1.117 104 M CB -0.447 32.181 32.600 0.047 0.000 1.334 104 M HN 0.312 nan 8.290 nan 0.000 0.407 105 D N -0.450 119.979 120.400 0.047 0.000 2.133 105 D HA -0.158 4.479 4.640 -0.004 0.000 0.195 105 D C 1.905 178.255 176.300 0.084 0.000 0.997 105 D CA 2.077 56.106 54.000 0.048 0.000 0.840 105 D CB -0.556 40.254 40.800 0.016 0.000 0.947 105 D HN 0.440 nan 8.370 nan 0.000 0.452 106 T N 0.316 114.933 114.554 0.105 0.000 2.777 106 T HA -0.088 4.259 4.350 -0.004 0.000 0.266 106 T C 2.000 176.818 174.700 0.198 0.000 1.040 106 T CA 0.890 63.087 62.100 0.162 0.000 1.141 106 T CB -0.016 68.960 68.868 0.179 0.000 0.868 106 T HN 0.136 nan 8.240 nan 0.000 0.444 107 R N 0.475 121.064 120.500 0.148 0.000 2.073 107 R HA 0.073 4.411 4.340 -0.004 0.000 0.234 107 R C 2.482 178.863 176.300 0.136 0.000 1.134 107 R CA 1.031 57.216 56.100 0.142 0.000 0.952 107 R CB -0.540 29.826 30.300 0.111 0.000 0.850 107 R HN 0.336 nan 8.270 nan 0.000 0.433 108 L N 1.298 122.589 121.223 0.113 0.000 2.046 108 L HA -0.248 4.089 4.340 -0.004 0.000 0.208 108 L C 2.824 179.733 176.870 0.065 0.000 1.077 108 L CA 1.458 56.354 54.840 0.094 0.000 0.747 108 L CB -0.615 41.488 42.059 0.074 0.000 0.896 108 L HN 0.366 nan 8.230 nan 0.000 0.432 109 Q N -0.185 119.666 119.800 0.085 0.000 2.119 109 Q HA -0.244 4.093 4.340 -0.004 0.000 0.201 109 Q C 2.250 178.202 176.000 -0.079 0.000 0.972 109 Q CA 1.434 57.287 55.803 0.083 0.000 0.847 109 Q CB -0.622 28.235 28.738 0.199 0.000 0.903 109 Q HN 0.399 nan 8.270 nan 0.000 0.433 110 L N 1.393 122.560 121.223 -0.093 0.000 2.056 110 L HA -0.019 4.318 4.340 -0.004 0.000 0.207 110 L C 2.420 179.069 176.870 -0.368 0.000 1.078 110 L CA 1.974 56.550 54.840 -0.439 0.000 0.749 110 L CB -0.751 41.109 42.059 -0.332 0.000 0.901 110 L HN 0.259 nan 8.230 nan 0.000 0.433 111 A N -0.772 121.961 122.820 -0.146 0.000 1.902 111 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 111 A C 2.209 179.687 177.584 -0.178 0.000 1.181 111 A CA 1.937 53.817 52.037 -0.261 0.000 0.623 111 A CB -0.514 18.567 19.000 0.135 0.000 0.818 111 A HN 0.464 nan 8.150 nan 0.000 0.443 112 M N -0.334 119.218 119.600 -0.080 0.000 2.080 112 M HA -0.135 4.342 4.480 -0.004 0.000 0.260 112 M C 2.231 178.486 176.300 -0.074 0.000 1.068 112 M CA 1.449 56.730 55.300 -0.033 0.000 1.109 112 M CB -1.363 31.225 32.600 -0.021 0.000 1.342 112 M HN 0.261 nan 8.290 nan 0.000 0.405 113 V N -0.429 119.372 119.914 -0.189 0.000 2.307 113 V HA -0.280 3.837 4.120 -0.004 0.000 0.245 113 V C 2.534 178.629 176.094 0.002 0.000 1.045 113 V CA 1.629 63.848 62.300 -0.136 0.000 1.024 113 V CB -0.827 30.768 31.823 -0.380 0.000 0.651 113 V HN 0.511 nan 8.190 nan 0.000 0.449 114 C N -1.201 117.943 119.300 -0.260 0.000 2.446 114 C HA -0.081 4.377 4.460 -0.004 0.000 0.279 114 C C 2.437 177.229 174.990 -0.330 0.000 1.366 114 C CA 0.395 59.186 59.018 -0.378 0.000 1.763 114 C CB -1.218 26.099 27.740 -0.705 0.000 1.929 114 C HN 0.614 nan 8.230 nan 0.000 0.509 115 Y N 1.195 121.376 120.300 -0.197 0.000 2.500 115 Y HA 0.047 4.594 4.550 -0.004 0.000 0.270 115 Y C 1.738 177.767 175.900 0.215 0.000 1.134 115 Y CA 0.299 58.400 58.100 0.001 0.000 1.293 115 Y CB 0.009 38.389 38.460 -0.133 0.000 1.063 115 Y HN 0.229 nan 8.280 nan 0.000 0.534 116 S N 1.984 117.782 115.700 0.164 0.000 2.548 116 S HA 0.079 4.547 4.470 -0.004 0.000 0.277 116 S C -1.466 172.779 174.600 -0.592 0.000 1.315 116 S CA -1.367 56.798 58.200 -0.058 0.000 1.050 116 S CB 1.243 64.418 63.200 -0.041 0.000 0.918 116 S HN 0.049 nan 8.310 nan 0.000 0.497 117 P HA -0.074 nan 4.420 nan 0.000 0.219 117 P C -0.108 176.774 177.300 -0.696 0.000 1.146 117 P CA 1.191 63.464 63.100 -1.378 0.000 0.808 117 P CB -0.185 31.211 31.700 -0.507 0.000 0.779 118 D N -1.196 119.001 120.400 -0.338 0.000 3.179 118 D HA 0.127 4.765 4.640 -0.004 0.000 0.267 118 D C 0.896 177.159 176.300 -0.062 0.000 1.348 118 D CA -0.475 53.435 54.000 -0.150 0.000 0.897 118 D CB -0.843 39.897 40.800 -0.099 0.000 1.062 118 D HN -0.075 nan 8.370 nan 0.000 0.494 119 F N 1.550 121.382 119.950 -0.197 0.000 2.069 119 F HA -0.210 4.315 4.527 -0.004 0.000 0.298 119 F C 2.028 177.815 175.800 -0.021 0.000 1.113 119 F CA 1.543 59.495 58.000 -0.080 0.000 1.214 119 F CB 0.253 39.254 39.000 0.003 0.000 0.978 119 F HN -0.020 nan 8.300 nan 0.000 0.474 120 E N 0.619 120.758 120.200 -0.100 0.000 2.219 120 E HA -0.215 4.132 4.350 -0.004 0.000 0.198 120 E C 2.265 178.746 176.600 -0.199 0.000 0.998 120 E CA 1.400 57.689 56.400 -0.186 0.000 0.818 120 E CB -0.376 29.326 29.700 0.003 0.000 0.741 120 E HN 0.558 nan 8.360 nan 0.000 0.477 121 R N 0.274 120.690 120.500 -0.139 0.000 2.066 121 R HA 0.063 4.400 4.340 -0.004 0.000 0.224 121 R C 2.294 178.521 176.300 -0.121 0.000 1.122 121 R CA 0.621 56.657 56.100 -0.107 0.000 0.974 121 R CB -0.027 30.234 30.300 -0.066 0.000 0.871 121 R HN -0.036 nan 8.270 nan 0.000 0.435 122 K N 1.407 121.726 120.400 -0.134 0.000 2.097 122 K HA -0.136 4.181 4.320 -0.004 0.000 0.205 122 K C 1.933 178.468 176.600 -0.108 0.000 1.050 122 K CA 1.055 57.288 56.287 -0.089 0.000 0.938 122 K CB -0.167 32.306 32.500 -0.044 0.000 0.718 122 K HN 0.094 nan 8.250 nan 0.000 0.442 123 K N 1.563 121.773 120.400 -0.317 0.000 2.032 123 K HA -0.183 4.134 4.320 -0.004 0.000 0.218 123 K C -0.917 175.650 176.600 -0.055 0.000 1.054 123 K CA 2.066 58.200 56.287 -0.256 0.000 0.941 123 K CB -0.956 31.125 32.500 -0.699 0.000 0.720 123 K HN 0.001 nan 8.250 nan 0.000 0.449 124 P HA -0.177 nan 4.420 nan 0.000 0.215 124 P C 0.489 177.788 177.300 -0.001 0.000 1.153 124 P CA 1.732 64.801 63.100 -0.051 0.000 0.853 124 P CB -0.075 31.584 31.700 -0.068 0.000 0.788 125 E N -1.702 118.503 120.200 0.008 0.000 2.152 125 E HA -0.186 4.161 4.350 -0.004 0.000 0.192 125 E C 2.146 178.783 176.600 0.062 0.000 0.983 125 E CA 0.676 57.090 56.400 0.024 0.000 0.818 125 E CB -0.653 29.059 29.700 0.020 0.000 0.758 125 E HN 0.240 nan 8.360 nan 0.000 0.467 126 Y N 1.473 121.769 120.300 -0.008 0.000 2.163 126 Y HA -0.145 4.403 4.550 -0.004 0.000 0.288 126 Y C 1.879 177.816 175.900 0.061 0.000 1.136 126 Y CA 1.259 59.374 58.100 0.025 0.000 1.147 126 Y CB -0.101 38.380 38.460 0.035 0.000 0.987 126 Y HN -0.052 nan 8.280 nan 0.000 0.509 127 L N -0.133 121.175 121.223 0.142 0.000 2.079 127 L HA -0.223 4.114 4.340 -0.004 0.000 0.210 127 L C 2.345 179.202 176.870 -0.021 0.000 1.081 127 L CA 1.570 56.450 54.840 0.067 0.000 0.752 127 L CB -0.659 41.448 42.059 0.079 0.000 0.896 127 L HN 0.293 nan 8.230 nan 0.000 0.433 128 E N 0.228 120.412 120.200 -0.026 0.000 2.118 128 E HA -0.189 4.158 4.350 -0.004 0.000 0.195 128 E C 2.003 178.567 176.600 -0.059 0.000 0.992 128 E CA 1.445 57.825 56.400 -0.034 0.000 0.804 128 E CB -0.143 29.541 29.700 -0.026 0.000 0.741 128 E HN 0.570 nan 8.360 nan 0.000 0.458 129 G N 0.453 109.183 108.800 -0.117 0.000 3.042 129 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.212 129 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.212 129 G C 1.413 176.201 174.900 -0.187 0.000 1.166 129 G CA -0.226 44.786 45.100 -0.147 0.000 0.767 129 G HN 0.090 nan 8.290 nan 0.000 0.546 130 L N 1.544 122.653 121.223 -0.191 0.000 2.046 130 L HA 0.099 4.437 4.340 -0.004 0.000 0.208 130 L C -0.054 176.777 176.870 -0.065 0.000 1.077 130 L CA 1.775 56.518 54.840 -0.162 0.000 0.747 130 L CB -0.694 41.304 42.059 -0.102 0.000 0.896 130 L HN 0.027 nan 8.230 nan 0.000 0.432 131 P HA -0.157 nan 4.420 nan 0.000 0.216 131 P C 1.149 178.466 177.300 0.029 0.000 1.150 131 P CA 1.350 64.516 63.100 0.111 0.000 0.843 131 P CB 0.064 31.839 31.700 0.125 0.000 0.787 132 E N -0.064 120.116 120.200 -0.032 0.000 2.072 132 E HA -0.129 4.218 4.350 -0.004 0.000 0.191 132 E C 1.837 178.369 176.600 -0.114 0.000 0.985 132 E CA 1.192 57.555 56.400 -0.060 0.000 0.801 132 E CB -0.680 28.983 29.700 -0.063 0.000 0.750 132 E HN 0.305 nan 8.360 nan 0.000 0.452 133 K N 0.013 120.334 120.400 -0.133 0.000 2.057 133 K HA -0.059 4.258 4.320 -0.004 0.000 0.207 133 K C 2.006 178.546 176.600 -0.100 0.000 1.049 133 K CA 1.263 57.476 56.287 -0.122 0.000 0.931 133 K CB -0.129 32.293 32.500 -0.129 0.000 0.714 133 K HN 0.110 nan 8.250 nan 0.000 0.440 134 M N 1.256 120.723 119.600 -0.221 0.000 2.132 134 M HA -0.117 4.360 4.480 -0.004 0.000 0.263 134 M C 2.198 178.050 176.300 -0.746 0.000 1.065 134 M CA 1.492 56.523 55.300 -0.448 0.000 1.122 134 M CB -0.734 31.567 32.600 -0.499 0.000 1.365 134 M HN 0.101 nan 8.290 nan 0.000 0.411 135 K N 0.733 120.727 120.400 -0.676 0.000 2.063 135 K HA -0.139 4.178 4.320 -0.004 0.000 0.208 135 K C 1.983 178.467 176.600 -0.194 0.000 1.048 135 K CA 1.180 57.220 56.287 -0.410 0.000 0.928 135 K CB -0.059 32.415 32.500 -0.043 0.000 0.713 135 K HN 0.259 nan 8.250 nan 0.000 0.442 136 L N -0.358 120.761 121.223 -0.173 0.000 2.056 136 L HA -0.170 4.168 4.340 -0.004 0.000 0.207 136 L C 2.272 179.060 176.870 -0.138 0.000 1.078 136 L CA 1.152 55.896 54.840 -0.161 0.000 0.749 136 L CB -0.502 41.410 42.059 -0.245 0.000 0.901 136 L HN 0.197 nan 8.230 nan 0.000 0.433 137 Y N -0.538 119.696 120.300 -0.110 0.000 2.165 137 Y HA -0.306 4.241 4.550 -0.005 0.000 0.286 137 Y C 3.122 179.085 175.900 0.106 0.000 1.155 137 Y CA 1.896 60.014 58.100 0.030 0.000 1.164 137 Y CB -0.594 37.829 38.460 -0.061 0.000 0.978 137 Y HN 0.152 nan 8.280 nan 0.000 0.513 138 S N -0.289 115.451 115.700 0.067 0.000 2.368 138 S HA -0.178 4.289 4.470 -0.004 0.000 0.225 138 S C 1.948 176.580 174.600 0.054 0.000 1.030 138 S CA 1.424 59.645 58.200 0.036 0.000 0.999 138 S CB -0.197 62.994 63.200 -0.015 0.000 0.844 138 S HN 0.444 nan 8.310 nan 0.000 0.459 139 E N -0.097 120.138 120.200 0.057 0.000 2.106 139 E HA -0.086 4.261 4.350 -0.004 0.000 0.192 139 E C 1.736 178.387 176.600 0.086 0.000 0.984 139 E CA 0.738 57.174 56.400 0.060 0.000 0.806 139 E CB -0.405 29.327 29.700 0.054 0.000 0.750 139 E HN 0.641 nan 8.360 nan 0.000 0.458 140 F N 1.603 121.538 119.950 -0.026 0.000 2.102 140 F HA -0.201 4.324 4.527 -0.004 0.000 0.298 140 F C 2.274 178.046 175.800 -0.047 0.000 1.105 140 F CA 0.981 58.981 58.000 0.001 0.000 1.239 140 F CB -0.291 38.747 39.000 0.062 0.000 0.991 140 F HN -0.009 nan 8.300 nan 0.000 0.474 141 L N 0.006 121.175 121.223 -0.090 0.000 2.046 141 L HA 0.120 4.457 4.340 -0.004 0.000 0.208 141 L C 1.779 178.458 176.870 -0.319 0.000 1.077 141 L CA 1.641 56.187 54.840 -0.489 0.000 0.747 141 L CB -1.212 40.370 42.059 -0.796 0.000 0.896 141 L HN 0.457 nan 8.230 nan 0.000 0.432 142 G N -0.427 108.263 108.800 -0.183 0.000 2.556 142 G HA2 -0.414 3.543 3.960 -0.004 0.000 0.283 142 G HA3 -0.414 3.543 3.960 -0.004 0.000 0.283 142 G C 0.743 175.566 174.900 -0.129 0.000 1.177 142 G CA 0.514 45.536 45.100 -0.130 0.000 0.978 142 G HN 0.374 nan 8.290 nan 0.000 0.554 143 K N 1.095 121.422 120.400 -0.121 0.000 2.399 143 K HA 0.186 4.503 4.320 -0.004 0.000 0.204 143 K C 0.826 177.346 176.600 -0.132 0.000 1.023 143 K CA 0.003 56.225 56.287 -0.107 0.000 1.127 143 K CB 0.596 33.051 32.500 -0.075 0.000 0.856 143 K HN 0.563 nan 8.250 nan 0.000 0.514 144 Q N 1.158 120.854 119.800 -0.173 0.000 2.354 144 Q HA 0.069 4.406 4.340 -0.004 0.000 0.244 144 Q C -1.627 174.234 176.000 -0.232 0.000 0.969 144 Q CA -1.658 54.044 55.803 -0.168 0.000 0.885 144 Q CB 0.522 29.167 28.738 -0.155 0.000 1.241 144 Q HN -0.090 nan 8.270 nan 0.000 0.461 145 P HA -0.116 nan 4.420 nan 0.000 0.219 145 P C -0.731 176.100 177.300 -0.782 0.000 1.150 145 P CA 1.239 63.990 63.100 -0.581 0.000 0.814 145 P CB 0.304 31.606 31.700 -0.663 0.000 0.787 146 W N -3.081 118.240 121.300 0.035 0.000 3.040 146 W HA 0.416 5.073 4.660 -0.004 0.000 0.344 146 W C 0.994 177.487 176.519 -0.044 0.000 1.201 146 W CA -0.955 56.464 57.345 0.123 0.000 1.119 146 W CB 0.089 29.652 29.460 0.171 0.000 1.478 146 W HN -0.346 nan 8.180 nan 0.000 0.586 147 F N 0.876 121.013 119.950 0.312 0.000 2.186 147 F HA -0.105 4.419 4.527 -0.004 0.000 0.299 147 F C 2.241 178.091 175.800 0.083 0.000 1.090 147 F CA 1.997 60.072 58.000 0.124 0.000 1.307 147 F CB -0.543 38.531 39.000 0.123 0.000 1.019 147 F HN 0.464 nan 8.300 nan 0.000 0.489 148 A N -0.632 122.356 122.820 0.280 0.000 2.067 148 A HA 0.436 4.753 4.320 -0.004 0.000 0.217 148 A C 1.620 179.259 177.584 0.092 0.000 1.156 148 A CA 1.409 53.544 52.037 0.162 0.000 0.683 148 A CB -0.784 18.303 19.000 0.145 0.000 0.808 148 A HN 0.497 nan 8.150 nan 0.000 0.455 149 G N -1.133 107.737 108.800 0.116 0.000 2.272 149 G HA2 -0.063 3.895 3.960 -0.004 0.000 0.068 149 G HA3 -0.063 3.895 3.960 -0.004 0.000 0.068 149 G C 0.013 175.004 174.900 0.152 0.000 1.073 149 G CA 0.178 45.320 45.100 0.070 0.000 1.154 149 G HN 0.078 nan 8.290 nan 0.000 0.429 150 N N 0.897 119.686 118.700 0.148 0.000 2.422 150 N HA 0.129 4.866 4.740 -0.004 0.000 0.181 150 N C 0.579 176.277 175.510 0.315 0.000 1.080 150 N CA 0.682 53.850 53.050 0.197 0.000 0.893 150 N CB 0.360 38.917 38.487 0.116 0.000 0.973 150 N HN 0.468 nan 8.380 nan 0.000 0.456 151 K N 0.939 121.491 120.400 0.253 0.000 2.182 151 K HA 0.284 4.601 4.320 -0.004 0.000 0.262 151 K C -0.526 176.079 176.600 0.009 0.000 0.957 151 K CA -0.634 55.743 56.287 0.150 0.000 0.842 151 K CB 1.477 34.042 32.500 0.108 0.000 1.099 151 K HN -0.064 nan 8.250 nan 0.000 0.438 152 I N 3.628 123.987 120.570 -0.352 0.000 2.588 152 I HA 0.033 4.200 4.170 -0.004 0.000 0.283 152 I C 0.061 176.095 176.117 -0.140 0.000 1.119 152 I CA 0.545 61.460 61.300 -0.642 0.000 1.419 152 I CB 0.812 38.201 38.000 -1.018 0.000 1.394 152 I HN 0.842 nan 8.210 nan 0.000 0.562 153 T N 2.804 117.347 114.554 -0.019 0.000 2.742 153 T HA 0.271 4.618 4.350 -0.004 0.000 0.282 153 T C 0.662 175.506 174.700 0.239 0.000 1.025 153 T CA -0.166 62.002 62.100 0.113 0.000 1.020 153 T CB 0.683 69.587 68.868 0.059 0.000 1.317 153 T HN 0.606 nan 8.240 nan 0.000 0.538 154 Y N 0.737 121.141 120.300 0.173 0.000 2.403 154 Y HA 0.075 4.622 4.550 -0.004 0.000 0.291 154 Y C 2.020 178.097 175.900 0.296 0.000 1.143 154 Y CA 0.942 59.164 58.100 0.203 0.000 1.257 154 Y CB -1.310 37.168 38.460 0.029 0.000 0.984 154 Y HN 0.372 nan 8.280 nan 0.000 0.550 155 V N -1.704 117.978 119.914 -0.387 0.000 2.626 155 V HA -0.201 3.916 4.120 -0.004 0.000 0.252 155 V C 1.763 177.889 176.094 0.053 0.000 1.067 155 V CA 1.845 64.005 62.300 -0.233 0.000 1.081 155 V CB -0.586 31.075 31.823 -0.270 0.000 0.686 155 V HN 0.341 nan 8.190 nan 0.000 0.468 156 D N 0.600 121.116 120.400 0.192 0.000 2.178 156 D HA -0.134 4.503 4.640 -0.004 0.000 0.201 156 D C 1.942 178.305 176.300 0.105 0.000 0.980 156 D CA 1.611 55.802 54.000 0.318 0.000 0.842 156 D CB -0.212 40.792 40.800 0.340 0.000 0.948 156 D HN 0.558 nan 8.370 nan 0.000 0.472 157 F N 1.011 121.038 119.950 0.129 0.000 2.102 157 F HA -0.090 4.434 4.527 -0.004 0.000 0.298 157 F C 2.537 178.380 175.800 0.070 0.000 1.105 157 F CA 0.661 58.713 58.000 0.087 0.000 1.239 157 F CB -0.687 38.410 39.000 0.162 0.000 0.991 157 F HN -0.091 nan 8.300 nan 0.000 0.474 158 L N -0.835 120.537 121.223 0.250 0.000 2.141 158 L HA -0.147 4.190 4.340 -0.004 0.000 0.209 158 L C 2.238 179.109 176.870 0.002 0.000 1.094 158 L CA 0.536 55.451 54.840 0.125 0.000 0.763 158 L CB -0.699 41.422 42.059 0.104 0.000 0.908 158 L HN 0.002 nan 8.230 nan 0.000 0.437 159 V N -1.085 118.777 119.914 -0.086 0.000 2.548 159 V HA -0.283 3.834 4.120 -0.004 0.000 0.249 159 V C 2.205 178.227 176.094 -0.120 0.000 1.055 159 V CA 1.341 63.475 62.300 -0.275 0.000 1.065 159 V CB -0.642 30.751 31.823 -0.717 0.000 0.681 159 V HN 0.401 nan 8.190 nan 0.000 0.462 160 Y N 1.885 122.153 120.300 -0.054 0.000 2.128 160 Y HA -0.311 4.237 4.550 -0.004 0.000 0.284 160 Y C 2.321 178.180 175.900 -0.069 0.000 1.154 160 Y CA 2.302 60.336 58.100 -0.110 0.000 1.149 160 Y CB -0.439 37.486 38.460 -0.892 0.000 0.976 160 Y HN 0.393 nan 8.280 nan 0.000 0.505 161 D N -0.449 119.887 120.400 -0.107 0.000 2.097 161 D HA -0.181 4.456 4.640 -0.004 0.000 0.195 161 D C 2.202 178.423 176.300 -0.132 0.000 0.989 161 D CA 1.828 55.786 54.000 -0.070 0.000 0.827 161 D CB -0.342 40.540 40.800 0.136 0.000 0.966 161 D HN 0.264 nan 8.370 nan 0.000 0.456 162 V N 0.729 120.577 119.914 -0.111 0.000 2.255 162 V HA -0.264 3.853 4.120 -0.004 0.000 0.247 162 V C 2.741 178.835 176.094 -0.000 0.000 1.051 162 V CA 1.553 63.817 62.300 -0.059 0.000 1.018 162 V CB -0.625 31.074 31.823 -0.207 0.000 0.641 162 V HN 0.308 nan 8.190 nan 0.000 0.445 163 L N -0.095 121.032 121.223 -0.160 0.000 1.994 163 L HA -0.217 4.120 4.340 -0.004 0.000 0.208 163 L C 2.435 179.265 176.870 -0.067 0.000 1.071 163 L CA 2.241 57.016 54.840 -0.108 0.000 0.745 163 L CB -0.848 41.160 42.059 -0.084 0.000 0.892 163 L HN 0.390 nan 8.230 nan 0.000 0.431 164 D N -0.147 120.101 120.400 -0.253 0.000 2.092 164 D HA -0.229 4.409 4.640 -0.004 0.000 0.193 164 D C 2.293 178.550 176.300 -0.072 0.000 0.994 164 D CA 1.473 55.337 54.000 -0.228 0.000 0.828 164 D CB 0.034 40.522 40.800 -0.519 0.000 0.963 164 D HN 0.279 nan 8.370 nan 0.000 0.450 165 Q N -1.340 118.410 119.800 -0.084 0.000 2.170 165 Q HA -0.187 4.151 4.340 -0.004 0.000 0.203 165 Q C 1.999 177.980 176.000 -0.032 0.000 0.976 165 Q CA 1.319 57.083 55.803 -0.066 0.000 0.858 165 Q CB -0.202 28.447 28.738 -0.148 0.000 0.907 165 Q HN 0.556 nan 8.270 nan 0.000 0.433 166 H N 0.041 119.143 119.070 0.052 0.000 2.428 166 H HA -0.050 4.503 4.556 -0.004 0.000 0.296 166 H C 2.091 177.526 175.328 0.178 0.000 1.062 166 H CA 1.545 57.673 56.048 0.132 0.000 1.350 166 H CB 0.184 29.996 29.762 0.084 0.000 1.403 166 H HN 0.210 nan 8.280 nan 0.000 0.533 167 R N 0.329 120.952 120.500 0.205 0.000 2.193 167 R HA 0.044 4.381 4.340 -0.004 0.000 0.213 167 R C 1.513 177.914 176.300 0.169 0.000 1.055 167 R CA 1.176 57.377 56.100 0.168 0.000 0.995 167 R CB -0.565 29.810 30.300 0.125 0.000 0.893 167 R HN 0.273 nan 8.270 nan 0.000 0.459 168 I N 0.072 120.756 120.570 0.190 0.000 2.286 168 I HA -0.139 4.029 4.170 -0.004 0.000 0.245 168 I C 2.016 178.365 176.117 0.387 0.000 1.104 168 I CA 1.123 62.575 61.300 0.253 0.000 1.397 168 I CB -0.290 37.845 38.000 0.225 0.000 1.072 168 I HN 0.102 nan 8.210 nan 0.000 0.417 169 F N 1.806 121.867 119.950 0.185 0.000 2.146 169 F HA -0.140 4.384 4.527 -0.004 0.000 0.298 169 F C 1.225 177.031 175.800 0.009 0.000 1.096 169 F CA 1.218 59.187 58.000 -0.052 0.000 1.275 169 F CB 0.269 39.032 39.000 -0.396 0.000 1.008 169 F HN -0.019 nan 8.300 nan 0.000 0.480 170 E N -0.427 119.834 120.200 0.102 0.000 2.642 170 E HA 0.289 4.636 4.350 -0.004 0.000 0.284 170 E C -2.321 174.340 176.600 0.103 0.000 1.039 170 E CA -2.461 53.959 56.400 0.035 0.000 0.777 170 E CB 1.066 30.818 29.700 0.087 0.000 1.473 170 E HN -0.079 nan 8.360 nan 0.000 0.388 171 P HA -0.165 nan 4.420 nan 0.000 0.221 171 P C 0.279 177.630 177.300 0.084 0.000 1.145 171 P CA 1.224 64.377 63.100 0.089 0.000 0.795 171 P CB 0.143 31.889 31.700 0.076 0.000 0.775 172 K N -0.849 119.595 120.400 0.073 0.000 2.404 172 K HA 0.051 4.369 4.320 -0.004 0.000 0.194 172 K C 1.812 178.466 176.600 0.091 0.000 1.023 172 K CA 0.580 56.907 56.287 0.066 0.000 1.094 172 K CB -1.386 31.138 32.500 0.040 0.000 0.841 172 K HN 0.208 nan 8.250 nan 0.000 0.523 173 C N -0.250 119.125 119.300 0.126 0.000 2.419 173 C HA 0.112 4.569 4.460 -0.004 0.000 0.283 173 C C 1.664 176.791 174.990 0.227 0.000 1.373 173 C CA -0.059 59.062 59.018 0.170 0.000 1.781 173 C CB -0.836 27.017 27.740 0.188 0.000 1.886 173 C HN 0.396 nan 8.230 nan 0.000 0.520 174 L N 1.003 122.347 121.223 0.202 0.000 2.554 174 L HA 0.207 4.545 4.340 -0.004 0.000 0.225 174 L C 1.866 178.840 176.870 0.173 0.000 1.104 174 L CA 1.242 56.230 54.840 0.246 0.000 0.866 174 L CB -0.858 41.314 42.059 0.188 0.000 1.047 174 L HN 0.214 nan 8.230 nan 0.000 0.468 175 D N 0.303 120.756 120.400 0.089 0.000 2.221 175 D HA -0.100 4.538 4.640 -0.004 0.000 0.204 175 D C 1.948 178.196 176.300 -0.086 0.000 0.982 175 D CA 1.276 55.284 54.000 0.014 0.000 0.857 175 D CB 0.202 41.005 40.800 0.003 0.000 0.934 175 D HN 0.283 nan 8.370 nan 0.000 0.475 176 A N -0.747 121.935 122.820 -0.231 0.000 2.275 176 A HA 0.180 4.498 4.320 -0.004 0.000 0.212 176 A C -0.091 176.941 177.584 -0.919 0.000 1.201 176 A CA -0.170 51.527 52.037 -0.566 0.000 0.843 176 A CB -0.123 18.470 19.000 -0.679 0.000 0.873 176 A HN 0.052 nan 8.150 nan 0.000 0.492 177 F N -0.416 119.552 119.950 0.031 0.000 2.691 177 F HA 0.344 4.868 4.527 -0.004 0.000 0.371 177 F C -2.016 173.808 175.800 0.039 0.000 1.159 177 F CA -2.193 55.827 58.000 0.035 0.000 1.174 177 F CB 1.602 40.631 39.000 0.047 0.000 1.419 177 F HN -0.030 nan 8.300 nan 0.000 0.514 178 P HA -0.148 nan 4.420 nan 0.000 0.219 178 P C 1.275 178.635 177.300 0.100 0.000 1.150 178 P CA 1.366 64.518 63.100 0.087 0.000 0.814 178 P CB 0.188 31.909 31.700 0.034 0.000 0.787 179 N N 0.582 119.342 118.700 0.101 0.000 2.289 179 N HA -0.133 4.605 4.740 -0.004 0.000 0.184 179 N C 1.705 177.282 175.510 0.111 0.000 1.016 179 N CA 1.205 54.291 53.050 0.060 0.000 0.872 179 N CB -1.560 36.931 38.487 0.006 0.000 0.973 179 N HN 0.221 nan 8.380 nan 0.000 0.433 180 L N -0.043 121.279 121.223 0.165 0.000 2.072 180 L HA 0.036 4.373 4.340 -0.004 0.000 0.205 180 L C 2.439 179.466 176.870 0.262 0.000 1.079 180 L CA 0.896 55.869 54.840 0.221 0.000 0.752 180 L CB -0.314 41.862 42.059 0.195 0.000 0.906 180 L HN 0.114 nan 8.230 nan 0.000 0.436 181 K N 0.222 120.743 120.400 0.202 0.000 2.026 181 K HA -0.173 4.144 4.320 -0.004 0.000 0.208 181 K C 1.674 178.364 176.600 0.151 0.000 1.048 181 K CA 1.532 57.918 56.287 0.165 0.000 0.929 181 K CB -0.289 32.282 32.500 0.118 0.000 0.713 181 K HN 0.286 nan 8.250 nan 0.000 0.439 182 D N 0.617 121.091 120.400 0.123 0.000 2.104 182 D HA -0.171 4.466 4.640 -0.004 0.000 0.194 182 D C 1.702 178.058 176.300 0.093 0.000 0.994 182 D CA 0.883 54.929 54.000 0.076 0.000 0.830 182 D CB -0.465 40.352 40.800 0.027 0.000 0.959 182 D HN 0.115 nan 8.370 nan 0.000 0.452 183 F N 1.671 121.626 119.950 0.007 0.000 2.095 183 F HA -0.247 4.277 4.527 -0.005 0.000 0.298 183 F C 2.193 178.102 175.800 0.183 0.000 1.104 183 F CA 1.137 59.157 58.000 0.034 0.000 1.232 183 F CB -0.401 38.644 39.000 0.075 0.000 0.987 183 F HN -0.207 nan 8.300 nan 0.000 0.475 184 V N 0.933 120.955 119.914 0.180 0.000 2.252 184 V HA -0.384 3.733 4.120 -0.004 0.000 0.249 184 V C 2.816 178.994 176.094 0.140 0.000 1.056 184 V CA 2.137 64.560 62.300 0.205 0.000 1.022 184 V CB -1.667 30.322 31.823 0.277 0.000 0.641 184 V HN 0.554 nan 8.190 nan 0.000 0.445 185 A N 0.973 123.851 122.820 0.097 0.000 1.883 185 A HA -0.271 4.047 4.320 -0.004 0.000 0.217 185 A C 2.344 179.937 177.584 0.014 0.000 1.186 185 A CA 2.255 54.329 52.037 0.061 0.000 0.624 185 A CB -0.593 18.434 19.000 0.046 0.000 0.822 185 A HN 0.717 nan 8.150 nan 0.000 0.444 186 R N -1.957 118.519 120.500 -0.041 0.000 2.092 186 R HA -0.075 4.263 4.340 -0.004 0.000 0.231 186 R C 1.979 178.280 176.300 0.002 0.000 1.119 186 R CA 1.755 57.815 56.100 -0.068 0.000 0.970 186 R CB -0.717 29.469 30.300 -0.191 0.000 0.864 186 R HN 0.405 nan 8.270 nan 0.000 0.440 187 F N 2.092 121.896 119.950 -0.242 0.000 2.113 187 F HA -0.002 4.522 4.527 -0.004 0.000 0.297 187 F C 1.789 177.416 175.800 -0.288 0.000 1.103 187 F CA 1.538 59.353 58.000 -0.308 0.000 1.248 187 F CB 0.051 38.672 39.000 -0.632 0.000 0.999 187 F HN 0.024 nan 8.300 nan 0.000 0.475 188 E N -0.374 119.820 120.200 -0.010 0.000 2.401 188 E HA -0.109 4.238 4.350 -0.004 0.000 0.199 188 E C 2.093 178.651 176.600 -0.071 0.000 1.023 188 E CA 0.621 57.003 56.400 -0.030 0.000 0.859 188 E CB -0.386 29.376 29.700 0.104 0.000 0.780 188 E HN 0.580 nan 8.360 nan 0.000 0.523 189 G N 0.452 109.209 108.800 -0.072 0.000 2.887 189 G HA2 0.073 4.030 3.960 -0.004 0.000 0.211 189 G HA3 0.073 4.030 3.960 -0.004 0.000 0.211 189 G C 0.593 175.458 174.900 -0.058 0.000 1.152 189 G CA -0.361 44.710 45.100 -0.048 0.000 0.769 189 G HN 0.009 nan 8.290 nan 0.000 0.541 190 L N 0.762 121.915 121.223 -0.116 0.000 2.490 190 L HA 0.135 4.473 4.340 -0.004 0.000 0.274 190 L C 1.879 178.711 176.870 -0.063 0.000 1.201 190 L CA -0.605 54.188 54.840 -0.078 0.000 0.869 190 L CB 0.869 42.843 42.059 -0.142 0.000 1.123 190 L HN 0.034 nan 8.230 nan 0.000 0.484 191 K N 2.867 123.249 120.400 -0.030 0.000 2.001 191 K HA -0.187 4.130 4.320 -0.004 0.000 0.214 191 K C 1.799 178.381 176.600 -0.031 0.000 1.050 191 K CA 1.715 57.982 56.287 -0.033 0.000 0.934 191 K CB 0.075 32.555 32.500 -0.034 0.000 0.718 191 K HN 0.390 nan 8.250 nan 0.000 0.443 192 K N 0.343 120.723 120.400 -0.032 0.000 2.152 192 K HA -0.108 4.209 4.320 -0.004 0.000 0.206 192 K C 2.021 178.641 176.600 0.033 0.000 1.048 192 K CA 1.170 57.447 56.287 -0.016 0.000 0.933 192 K CB -0.312 32.149 32.500 -0.065 0.000 0.721 192 K HN 0.271 nan 8.250 nan 0.000 0.447 193 I N 1.247 121.816 120.570 -0.002 0.000 2.233 193 I HA -0.186 3.981 4.170 -0.004 0.000 0.243 193 I C 2.483 178.592 176.117 -0.013 0.000 1.093 193 I CA 1.292 62.582 61.300 -0.016 0.000 1.380 193 I CB -1.585 36.239 38.000 -0.294 0.000 1.067 193 I HN 0.101 nan 8.210 nan 0.000 0.413 194 S N 0.949 116.615 115.700 -0.056 0.000 2.368 194 S HA -0.187 4.280 4.470 -0.004 0.000 0.225 194 S C 1.640 176.214 174.600 -0.043 0.000 1.030 194 S CA 1.231 59.394 58.200 -0.062 0.000 0.999 194 S CB -0.614 62.552 63.200 -0.055 0.000 0.844 194 S HN 0.320 nan 8.310 nan 0.000 0.459 195 D N 0.815 121.213 120.400 -0.004 0.000 2.116 195 D HA -0.139 4.499 4.640 -0.004 0.000 0.193 195 D C 1.639 177.980 176.300 0.068 0.000 0.998 195 D CA 1.513 55.526 54.000 0.020 0.000 0.836 195 D CB -0.685 40.131 40.800 0.028 0.000 0.951 195 D HN 0.537 nan 8.370 nan 0.000 0.449 196 Y N 1.174 121.452 120.300 -0.036 0.000 2.165 196 Y HA -0.190 4.357 4.550 -0.005 0.000 0.286 196 Y C 2.247 178.090 175.900 -0.095 0.000 1.155 196 Y CA 1.433 59.541 58.100 0.013 0.000 1.164 196 Y CB -0.479 38.035 38.460 0.089 0.000 0.978 196 Y HN -0.059 nan 8.280 nan 0.000 0.513 197 M N -0.257 119.079 119.600 -0.440 0.000 2.446 197 M HA -0.183 4.294 4.480 -0.004 0.000 0.263 197 M C 1.346 177.272 176.300 -0.623 0.000 1.066 197 M CA 1.693 56.350 55.300 -1.072 0.000 1.087 197 M CB -0.226 31.864 32.600 -0.851 0.000 1.406 197 M HN 0.147 nan 8.290 nan 0.000 0.459 198 K N -0.100 120.130 120.400 -0.284 0.000 2.358 198 K HA 0.114 4.431 4.320 -0.004 0.000 0.200 198 K C 0.739 177.302 176.600 -0.062 0.000 1.030 198 K CA -0.094 56.109 56.287 -0.140 0.000 1.097 198 K CB 0.497 32.949 32.500 -0.079 0.000 0.862 198 K HN 0.267 nan 8.250 nan 0.000 0.534 199 S N -1.123 114.554 115.700 -0.039 0.000 2.707 199 S HA 0.311 4.778 4.470 -0.004 0.000 0.276 199 S C 1.199 175.840 174.600 0.068 0.000 1.179 199 S CA -0.549 57.679 58.200 0.046 0.000 0.992 199 S CB 1.527 64.806 63.200 0.132 0.000 1.030 199 S HN 0.141 nan 8.310 nan 0.000 0.554 200 G N -0.368 108.480 108.800 0.079 0.000 2.920 200 G HA2 0.051 4.008 3.960 -0.004 0.000 0.208 200 G HA3 0.051 4.008 3.960 -0.004 0.000 0.208 200 G C 1.183 176.152 174.900 0.115 0.000 1.159 200 G CA -0.360 44.788 45.100 0.081 0.000 0.784 200 G HN 0.739 nan 8.290 nan 0.000 0.535 201 R N -1.004 119.600 120.500 0.174 0.000 2.276 201 R HA 0.156 4.493 4.340 -0.004 0.000 0.196 201 R C 0.168 176.627 176.300 0.265 0.000 0.961 201 R CA -0.479 55.779 56.100 0.264 0.000 1.024 201 R CB 0.050 30.606 30.300 0.427 0.000 0.940 201 R HN 0.323 nan 8.270 nan 0.000 0.480 202 F N 1.372 121.253 119.950 -0.115 0.000 2.484 202 F HA 0.153 4.677 4.527 -0.004 0.000 0.360 202 F C -0.106 175.653 175.800 -0.069 0.000 1.101 202 F CA -0.490 57.319 58.000 -0.318 0.000 1.251 202 F CB 0.651 39.386 39.000 -0.443 0.000 1.132 202 F HN -0.188 nan 8.300 nan 0.000 0.570 203 L N 6.110 126.939 121.223 -0.656 0.000 2.490 203 L HA 0.259 4.596 4.340 -0.004 0.000 0.256 203 L C 0.478 176.955 176.870 -0.654 0.000 1.089 203 L CA 0.146 54.731 54.840 -0.425 0.000 0.916 203 L CB 0.832 42.809 42.059 -0.138 0.000 1.188 203 L HN 0.687 nan 8.230 nan 0.000 0.476 204 S N 1.918 117.219 115.700 -0.664 0.000 2.425 204 S HA 0.251 4.719 4.470 -0.004 0.000 0.225 204 S C 0.700 175.095 174.600 -0.341 0.000 1.024 204 S CA 0.230 58.125 58.200 -0.508 0.000 0.951 204 S CB 0.103 63.260 63.200 -0.072 0.000 0.796 204 S HN 0.530 nan 8.310 nan 0.000 0.498 205 K N 1.042 121.298 120.400 -0.240 0.000 2.509 205 K HA 0.555 4.873 4.320 -0.004 0.000 0.266 205 K C -3.177 173.324 176.600 -0.165 0.000 0.987 205 K CA -2.340 53.819 56.287 -0.214 0.000 0.868 205 K CB 1.552 33.943 32.500 -0.182 0.000 1.421 205 K HN 0.016 nan 8.250 nan 0.000 0.444 206 P HA 0.211 nan 4.420 nan 0.000 0.274 206 P C 0.214 177.355 177.300 -0.265 0.000 1.246 206 P CA -0.233 62.734 63.100 -0.222 0.000 0.795 206 P CB 0.645 32.234 31.700 -0.185 0.000 1.006 207 I N -0.887 119.448 120.570 -0.392 0.000 2.296 207 I HA -0.024 4.144 4.170 -0.004 0.000 0.242 207 I C 0.760 176.545 176.117 -0.554 0.000 1.087 207 I CA 0.999 61.953 61.300 -0.575 0.000 1.393 207 I CB -0.218 37.233 38.000 -0.916 0.000 1.093 207 I HN 0.144 nan 8.210 nan 0.000 0.421 208 F N 0.590 120.435 119.950 -0.175 0.000 2.450 208 F HA 0.613 5.137 4.527 -0.005 0.000 0.328 208 F C 0.746 176.457 175.800 -0.148 0.000 1.068 208 F CA -1.524 56.366 58.000 -0.183 0.000 1.007 208 F CB 0.404 39.110 39.000 -0.490 0.000 1.251 208 F HN -0.161 nan 8.300 nan 0.000 0.492 209 A N 1.242 124.163 122.820 0.167 0.000 2.406 209 A HA 0.198 4.516 4.320 -0.004 0.000 0.243 209 A C 1.264 178.788 177.584 -0.100 0.000 1.082 209 A CA -0.433 51.562 52.037 -0.070 0.000 0.786 209 A CB 0.096 18.959 19.000 -0.228 0.000 1.029 209 A HN 0.924 nan 8.150 nan 0.000 0.495 210 K N 0.390 120.679 120.400 -0.186 0.000 2.228 210 K HA -0.258 4.060 4.320 -0.004 0.000 0.205 210 K C 0.966 177.437 176.600 -0.214 0.000 1.045 210 K CA 2.118 58.315 56.287 -0.150 0.000 0.931 210 K CB -0.723 31.758 32.500 -0.031 0.000 0.727 210 K HN 0.662 nan 8.250 nan 0.000 0.458 211 M N 0.982 120.321 119.600 -0.435 0.000 2.595 211 M HA 0.205 4.683 4.480 -0.004 0.000 0.248 211 M C 0.930 176.998 176.300 -0.387 0.000 1.119 211 M CA 0.153 55.180 55.300 -0.455 0.000 1.079 211 M CB -0.371 31.834 32.600 -0.657 0.000 1.472 211 M HN 0.130 nan 8.290 nan 0.000 0.501 212 A N 0.130 122.818 122.820 -0.220 0.000 2.521 212 A HA 0.264 4.582 4.320 -0.004 0.000 0.237 212 A C 0.368 177.657 177.584 -0.492 0.000 1.087 212 A CA 0.173 52.011 52.037 -0.331 0.000 0.777 212 A CB -0.151 18.534 19.000 -0.525 0.000 1.035 212 A HN 0.449 nan 8.150 nan 0.000 0.510 213 F N -1.717 118.095 119.950 -0.231 0.000 2.749 213 F HA 0.250 4.774 4.527 -0.005 0.000 0.300 213 F C 0.241 175.830 175.800 -0.352 0.000 1.103 213 F CA 0.353 58.218 58.000 -0.225 0.000 1.342 213 F CB 0.278 39.189 39.000 -0.149 0.000 1.098 213 F HN 0.615 nan 8.300 nan 0.000 0.586 214 W N 1.241 122.248 121.300 -0.489 0.000 3.211 214 W HA 0.351 5.008 4.660 -0.005 0.000 0.335 214 W C -0.417 176.003 176.519 -0.164 0.000 1.113 214 W CA -1.214 55.871 57.345 -0.433 0.000 1.235 214 W CB 0.590 29.653 29.460 -0.661 0.000 1.365 214 W HN -0.108 nan 8.180 nan 0.000 0.476 215 N N 5.815 124.084 118.700 -0.719 0.000 2.652 215 N HA -0.222 4.515 4.740 -0.004 0.000 0.281 215 N C -2.227 173.100 175.510 -0.305 0.000 1.084 215 N CA 0.834 53.465 53.050 -0.699 0.000 0.775 215 N CB 0.030 37.709 38.487 -1.346 0.000 0.923 215 N HN 0.350 nan 8.380 nan 0.000 0.558 216 P HA 0.068 nan 4.420 nan 0.000 0.255 216 P C 0.095 177.314 177.300 -0.135 0.000 1.136 216 P CA 0.639 63.654 63.100 -0.142 0.000 0.951 216 P CB 0.986 32.587 31.700 -0.164 0.000 1.160 217 K N 0.000 120.314 120.400 -0.143 0.000 2.780 217 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 217 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 217 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543