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 1bp0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDITHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.109 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.653 32.600 0.089 0.000 1.302 2 L N 2.333 123.637 121.223 0.135 0.000 2.042 2 L HA -0.138 4.202 4.340 0.001 0.000 0.210 2 L C 2.010 179.055 176.870 0.293 0.000 1.076 2 L CA 2.729 57.686 54.840 0.196 0.000 0.749 2 L CB -0.410 41.760 42.059 0.184 0.000 0.893 2 L HN 0.825 nan 8.230 nan 0.000 0.432 3 E N -1.865 118.485 120.200 0.251 0.000 2.502 3 E HA -0.209 4.141 4.350 0.001 0.000 0.194 3 E C 1.818 178.599 176.600 0.301 0.000 1.062 3 E CA 0.227 56.824 56.400 0.328 0.000 0.867 3 E CB -0.207 29.623 29.700 0.216 0.000 0.888 3 E HN 0.464 nan 8.360 nan 0.000 0.510 4 Q N 1.669 121.581 119.800 0.188 0.000 2.133 4 Q HA -0.129 4.211 4.340 0.001 0.000 0.208 4 Q C -0.749 175.312 176.000 0.100 0.000 0.991 4 Q CA 2.181 58.055 55.803 0.118 0.000 0.867 4 Q CB -1.069 27.708 28.738 0.065 0.000 0.911 4 Q HN 0.338 nan 8.270 nan 0.000 0.417 5 P HA -0.178 nan 4.420 nan 0.000 0.216 5 P C 0.640 178.015 177.300 0.124 0.000 1.150 5 P CA 1.192 64.304 63.100 0.020 0.000 0.843 5 P CB -0.240 31.322 31.700 -0.230 0.000 0.787 6 Y N 0.337 120.739 120.300 0.169 0.000 2.163 6 Y HA -0.153 4.398 4.550 0.001 0.000 0.288 6 Y C 2.010 177.943 175.900 0.055 0.000 1.136 6 Y CA 1.459 59.650 58.100 0.152 0.000 1.147 6 Y CB -1.085 37.496 38.460 0.201 0.000 0.987 6 Y HN -0.216 nan 8.280 nan 0.000 0.509 7 L N -0.079 121.110 121.223 -0.057 0.000 2.083 7 L HA -0.220 4.120 4.340 0.001 0.000 0.209 7 L C 2.023 178.792 176.870 -0.169 0.000 1.083 7 L CA 1.519 56.275 54.840 -0.141 0.000 0.752 7 L CB -0.634 41.433 42.059 0.012 0.000 0.899 7 L HN 0.170 nan 8.230 nan 0.000 0.433 8 D N 0.075 120.417 120.400 -0.098 0.000 2.144 8 D HA -0.187 4.453 4.640 0.001 0.000 0.199 8 D C 2.239 178.447 176.300 -0.153 0.000 0.984 8 D CA 0.961 54.910 54.000 -0.084 0.000 0.834 8 D CB -0.157 40.628 40.800 -0.025 0.000 0.955 8 D HN 0.218 nan 8.370 nan 0.000 0.465 9 L N 0.447 121.527 121.223 -0.239 0.000 2.017 9 L HA -0.201 4.139 4.340 0.001 0.000 0.208 9 L C 2.211 178.841 176.870 -0.400 0.000 1.073 9 L CA 1.467 56.054 54.840 -0.421 0.000 0.745 9 L CB -0.282 41.465 42.059 -0.519 0.000 0.894 9 L HN -0.002 nan 8.230 nan 0.000 0.432 10 A N -0.137 122.428 122.820 -0.426 0.000 1.883 10 A HA -0.282 4.039 4.320 0.001 0.000 0.217 10 A C 2.301 179.756 177.584 -0.214 0.000 1.186 10 A CA 2.045 53.881 52.037 -0.335 0.000 0.624 10 A CB -0.517 18.262 19.000 -0.368 0.000 0.822 10 A HN 0.395 nan 8.150 nan 0.000 0.444 11 K N -0.592 119.701 120.400 -0.179 0.000 2.032 11 K HA -0.187 4.133 4.320 0.001 0.000 0.209 11 K C 2.277 178.811 176.600 -0.110 0.000 1.048 11 K CA 1.756 57.972 56.287 -0.119 0.000 0.927 11 K CB -0.174 32.272 32.500 -0.089 0.000 0.712 11 K HN 0.510 nan 8.250 nan 0.000 0.441 12 K N 0.842 121.165 120.400 -0.129 0.000 2.103 12 K HA -0.137 4.183 4.320 0.001 0.000 0.207 12 K C 1.824 178.352 176.600 -0.119 0.000 1.048 12 K CA 1.253 57.475 56.287 -0.109 0.000 0.930 12 K CB 0.096 32.527 32.500 -0.114 0.000 0.716 12 K HN -0.047 nan 8.250 nan 0.000 0.444 13 V N 1.532 121.350 119.914 -0.161 0.000 2.515 13 V HA -0.205 3.915 4.120 0.001 0.000 0.250 13 V C 2.216 178.274 176.094 -0.060 0.000 1.058 13 V CA 1.325 63.547 62.300 -0.129 0.000 1.064 13 V CB -0.295 31.432 31.823 -0.160 0.000 0.675 13 V HN 0.315 nan 8.190 nan 0.000 0.461 14 L N -0.358 120.813 121.223 -0.086 0.000 2.156 14 L HA -0.107 4.233 4.340 0.001 0.000 0.208 14 L C 2.165 179.020 176.870 -0.024 0.000 1.095 14 L CA 1.288 56.080 54.840 -0.080 0.000 0.770 14 L CB -0.460 41.534 42.059 -0.108 0.000 0.914 14 L HN 0.330 nan 8.230 nan 0.000 0.439 15 D N -0.025 120.357 120.400 -0.030 0.000 2.120 15 D HA -0.128 4.512 4.640 0.001 0.000 0.202 15 D C 1.464 177.769 176.300 0.007 0.000 0.972 15 D CA 1.169 55.162 54.000 -0.011 0.000 0.837 15 D CB 0.201 40.988 40.800 -0.023 0.000 0.989 15 D HN 0.487 nan 8.370 nan 0.000 0.469 16 E N -0.495 119.697 120.200 -0.014 0.000 2.714 16 E HA 0.273 4.623 4.350 0.001 0.000 0.219 16 E C 0.538 177.078 176.600 -0.100 0.000 0.979 16 E CA -0.351 56.034 56.400 -0.025 0.000 1.092 16 E CB 0.625 30.309 29.700 -0.026 0.000 1.049 16 E HN -0.019 nan 8.360 nan 0.000 0.487 17 G N 2.122 110.880 108.800 -0.070 0.000 2.360 17 G HA2 0.189 4.149 3.960 0.001 0.000 0.279 17 G HA3 0.189 4.149 3.960 0.001 0.000 0.279 17 G C -0.370 174.439 174.900 -0.153 0.000 1.189 17 G CA -0.362 44.636 45.100 -0.170 0.000 0.941 17 G HN 0.292 nan 8.290 nan 0.000 0.445 18 H N 1.182 120.231 119.070 -0.035 0.000 2.629 18 H HA 0.408 4.965 4.556 0.001 0.000 0.357 18 H C -0.277 174.901 175.328 -0.250 0.000 1.121 18 H CA -1.653 54.334 56.048 -0.101 0.000 1.406 18 H CB 0.618 30.351 29.762 -0.049 0.000 1.456 18 H HN 0.353 nan 8.280 nan 0.000 0.579 19 F N 1.764 121.499 119.950 -0.358 0.000 2.538 19 F HA 0.218 4.746 4.527 0.001 0.000 0.371 19 F C 0.336 176.015 175.800 -0.203 0.000 1.087 19 F CA 0.212 57.910 58.000 -0.504 0.000 1.250 19 F CB 0.332 39.049 39.000 -0.471 0.000 1.110 19 F HN 0.657 nan 8.300 nan 0.000 0.570 20 K N 8.020 128.115 120.400 -0.509 0.000 2.637 20 K HA 0.435 4.755 4.320 0.001 0.000 0.248 20 K C -2.939 173.413 176.600 -0.412 0.000 0.971 20 K CA -1.987 54.146 56.287 -0.257 0.000 0.858 20 K CB 1.657 34.062 32.500 -0.157 0.000 1.170 20 K HN 0.237 nan 8.250 nan 0.000 0.443 21 P HA 0.050 nan 4.420 nan 0.000 0.271 21 P C -1.348 175.889 177.300 -0.105 0.000 1.218 21 P CA -0.045 62.999 63.100 -0.093 0.000 0.780 21 P CB 0.624 32.380 31.700 0.093 0.000 0.901 22 D N 1.324 121.683 120.400 -0.068 0.000 2.477 22 D HA 0.169 4.810 4.640 0.001 0.000 0.234 22 D C 0.851 177.184 176.300 0.054 0.000 1.048 22 D CA -0.574 53.410 54.000 -0.028 0.000 0.959 22 D CB 0.915 41.681 40.800 -0.057 0.000 1.408 22 D HN -0.005 nan 8.370 nan 0.000 0.496 23 I N 0.752 121.364 120.570 0.070 0.000 2.248 23 I HA -0.248 3.923 4.170 0.001 0.000 0.248 23 I C 2.496 178.685 176.117 0.120 0.000 1.107 23 I CA 2.172 63.526 61.300 0.090 0.000 1.373 23 I CB -1.036 37.016 38.000 0.086 0.000 1.055 23 I HN 0.697 nan 8.210 nan 0.000 0.418 24 T N -2.103 112.536 114.554 0.142 0.000 3.139 24 T HA -0.246 4.104 4.350 0.001 0.000 0.267 24 T C 1.402 176.223 174.700 0.201 0.000 1.164 24 T CA 1.041 63.224 62.100 0.138 0.000 1.075 24 T CB -0.855 68.070 68.868 0.095 0.000 0.904 24 T HN 0.690 nan 8.240 nan 0.000 0.540 25 H N -0.888 118.219 119.070 0.061 0.000 3.906 25 H HA -0.253 4.303 4.556 0.001 0.000 0.179 25 H C 0.796 176.169 175.328 0.075 0.000 0.941 25 H CA 1.811 57.891 56.048 0.053 0.000 1.232 25 H CB -1.700 28.073 29.762 0.018 0.000 1.037 25 H HN 0.546 nan 8.280 nan 0.000 0.362 26 T N -0.042 114.531 114.554 0.032 0.000 2.639 26 T HA 0.281 4.632 4.350 0.001 0.000 0.261 26 T C 1.228 175.953 174.700 0.042 0.000 1.053 26 T CA 2.112 64.227 62.100 0.025 0.000 1.158 26 T CB -0.563 68.366 68.868 0.101 0.000 0.863 26 T HN 1.098 nan 8.240 nan 0.000 0.413 27 G N 0.997 109.839 108.800 0.069 0.000 2.906 27 G HA2 0.252 4.212 3.960 0.001 0.000 0.686 27 G HA3 0.252 4.212 3.960 0.001 0.000 0.686 27 G C -0.297 174.472 174.900 -0.219 0.000 1.170 27 G CA -0.509 44.517 45.100 -0.125 0.000 0.775 27 G HN 0.742 nan 8.290 nan 0.000 0.630 28 T N -0.971 113.252 114.554 -0.552 0.000 2.831 28 T HA 0.794 5.144 4.350 0.001 0.000 0.287 28 T C -1.187 173.280 174.700 -0.388 0.000 1.070 28 T CA -0.974 60.893 62.100 -0.389 0.000 1.010 28 T CB 2.248 70.809 68.868 -0.512 0.000 1.264 28 T HN 1.087 nan 8.240 nan 0.000 0.532 29 Y N 1.201 121.315 120.300 -0.309 0.000 2.326 29 Y HA 0.633 5.184 4.550 0.001 0.000 0.329 29 Y C 0.473 176.278 175.900 -0.160 0.000 0.973 29 Y CA -0.570 57.412 58.100 -0.196 0.000 1.162 29 Y CB 1.885 40.276 38.460 -0.115 0.000 1.147 29 Y HN 1.083 nan 8.280 nan 0.000 0.456 30 S N 4.114 119.764 115.700 -0.083 0.000 2.671 30 S HA 0.944 5.415 4.470 0.001 0.000 0.299 30 S C -0.774 173.718 174.600 -0.180 0.000 1.116 30 S CA -0.827 57.337 58.200 -0.061 0.000 0.912 30 S CB 2.227 65.428 63.200 0.002 0.000 1.130 30 S HN 0.622 nan 8.310 nan 0.000 0.501 31 I N -2.317 118.220 120.570 -0.055 0.000 2.994 31 I HA 0.792 4.963 4.170 0.001 0.000 0.306 31 I C -1.990 174.247 176.117 0.200 0.000 1.195 31 I CA -1.166 60.126 61.300 -0.014 0.000 1.001 31 I CB 2.093 40.041 38.000 -0.086 0.000 1.244 31 I HN 0.636 nan 8.210 nan 0.000 0.437 32 F N 3.216 123.207 119.950 0.069 0.000 2.477 32 F HA 0.789 5.317 4.527 0.001 0.000 0.335 32 F C 0.372 176.229 175.800 0.095 0.000 1.130 32 F CA -0.168 57.885 58.000 0.088 0.000 0.948 32 F CB 1.421 40.481 39.000 0.101 0.000 1.154 32 F HN 0.971 nan 8.300 nan 0.000 0.439 33 G N 4.111 112.673 108.800 -0.397 0.000 3.421 33 G HA2 0.046 4.006 3.960 0.001 0.000 0.656 33 G HA3 0.046 4.006 3.960 0.001 0.000 0.656 33 G C -1.531 173.358 174.900 -0.019 0.000 1.007 33 G CA -0.151 44.771 45.100 -0.297 0.000 0.811 33 G HN 1.306 nan 8.290 nan 0.000 0.433 34 H N 0.652 119.684 119.070 -0.063 0.000 3.064 34 H HA 0.753 5.309 4.556 0.001 0.000 0.352 34 H C -0.782 174.574 175.328 0.047 0.000 1.260 34 H CA -0.326 55.722 56.048 0.000 0.000 1.160 34 H CB 1.950 31.714 29.762 0.002 0.000 1.879 34 H HN 0.756 nan 8.280 nan 0.000 0.544 35 Q N 4.042 123.642 119.800 -0.333 0.000 2.309 35 Q HA 0.551 4.891 4.340 0.001 0.000 0.273 35 Q C -1.774 174.113 176.000 -0.190 0.000 1.040 35 Q CA -0.998 54.709 55.803 -0.160 0.000 0.834 35 Q CB 1.893 30.523 28.738 -0.179 0.000 1.345 35 Q HN 0.709 nan 8.270 nan 0.000 0.414 36 M N 1.909 121.457 119.600 -0.087 0.000 2.433 36 M HA 0.647 5.127 4.480 0.001 0.000 0.290 36 M C -1.224 174.910 176.300 -0.277 0.000 1.173 36 M CA -1.004 54.196 55.300 -0.168 0.000 0.905 36 M CB 2.523 35.078 32.600 -0.074 0.000 1.692 36 M HN 0.554 nan 8.290 nan 0.000 0.462 37 R N 1.249 121.529 120.500 -0.366 0.000 2.778 37 R HA 0.890 5.230 4.340 0.001 0.000 0.277 37 R C -1.914 174.132 176.300 -0.423 0.000 0.977 37 R CA -0.636 55.293 56.100 -0.285 0.000 0.950 37 R CB 1.620 31.826 30.300 -0.157 0.000 1.165 37 R HN 0.645 nan 8.270 nan 0.000 0.474 38 F N 0.317 120.299 119.950 0.053 0.000 2.539 38 F HA 0.203 4.730 4.527 0.000 0.000 0.318 38 F C -0.341 175.519 175.800 0.101 0.000 1.135 38 F CA -0.981 57.083 58.000 0.106 0.000 0.915 38 F CB 2.106 41.214 39.000 0.180 0.000 1.176 38 F HN 0.555 nan 8.300 nan 0.000 0.440 39 D N 4.168 124.705 120.400 0.228 0.000 2.374 39 D HA 0.171 4.811 4.640 0.001 0.000 0.240 39 D C 0.909 177.320 176.300 0.185 0.000 1.229 39 D CA 0.153 54.253 54.000 0.166 0.000 0.895 39 D CB 0.809 41.675 40.800 0.111 0.000 1.046 39 D HN 0.587 nan 8.370 nan 0.000 0.498 40 L N 2.613 123.944 121.223 0.180 0.000 2.549 40 L HA -0.131 4.210 4.340 0.001 0.000 0.230 40 L C 2.026 179.002 176.870 0.176 0.000 1.162 40 L CA 0.722 55.670 54.840 0.181 0.000 0.834 40 L CB -0.389 41.742 42.059 0.120 0.000 0.947 40 L HN 0.361 nan 8.230 nan 0.000 0.452 41 S N -1.904 113.877 115.700 0.134 0.000 2.593 41 S HA 0.040 4.510 4.470 0.001 0.000 0.217 41 S C 1.546 176.219 174.600 0.122 0.000 0.966 41 S CA -0.062 58.212 58.200 0.123 0.000 0.914 41 S CB 0.050 63.306 63.200 0.092 0.000 0.776 41 S HN 0.235 nan 8.310 nan 0.000 0.523 42 K N 1.373 121.852 120.400 0.131 0.000 2.374 42 K HA 0.427 4.747 4.320 0.001 0.000 0.196 42 K C 1.020 177.697 176.600 0.128 0.000 1.023 42 K CA 0.562 56.920 56.287 0.119 0.000 1.103 42 K CB 0.377 32.946 32.500 0.115 0.000 0.848 42 K HN 0.542 nan 8.250 nan 0.000 0.528 43 G N 0.833 109.726 108.800 0.156 0.000 2.361 43 G HA2 -0.030 3.930 3.960 0.001 0.000 0.331 43 G HA3 -0.030 3.930 3.960 0.001 0.000 0.331 43 G C -1.868 173.151 174.900 0.199 0.000 1.324 43 G CA -1.113 44.083 45.100 0.160 0.000 0.984 43 G HN -0.007 nan 8.290 nan 0.000 0.586 44 F N 2.989 122.932 119.950 -0.010 0.000 2.411 44 F HA 0.594 5.121 4.527 0.000 0.000 0.355 44 F C -1.224 174.516 175.800 -0.100 0.000 1.117 44 F CA -2.348 55.605 58.000 -0.078 0.000 1.139 44 F CB 1.786 40.650 39.000 -0.226 0.000 1.120 44 F HN 0.185 nan 8.300 nan 0.000 0.493 45 P HA -0.021 nan 4.420 nan 0.000 0.262 45 P C -0.563 176.440 177.300 -0.495 0.000 1.647 45 P CA 0.157 62.970 63.100 -0.478 0.000 0.865 45 P CB -0.166 31.092 31.700 -0.737 0.000 1.834 46 L N 1.236 122.277 121.223 -0.304 0.000 2.260 46 L HA 0.206 4.546 4.340 0.001 0.000 0.289 46 L C 0.279 177.099 176.870 -0.084 0.000 1.057 46 L CA -0.762 53.929 54.840 -0.248 0.000 0.811 46 L CB 0.327 42.192 42.059 -0.323 0.000 1.184 46 L HN 0.004 nan 8.230 nan 0.000 0.429 47 L N 4.754 125.918 121.223 -0.099 0.000 2.615 47 L HA -0.034 4.306 4.340 0.001 0.000 0.284 47 L C 1.407 178.397 176.870 0.199 0.000 1.237 47 L CA 0.759 55.600 54.840 0.001 0.000 0.905 47 L CB 0.195 42.175 42.059 -0.131 0.000 1.149 47 L HN 0.864 nan 8.230 nan 0.000 0.499 48 T N -3.644 111.014 114.554 0.172 0.000 3.037 48 T HA -0.062 4.289 4.350 0.001 0.000 0.251 48 T C 1.437 176.223 174.700 0.144 0.000 1.079 48 T CA 0.452 62.650 62.100 0.163 0.000 1.067 48 T CB -0.104 68.849 68.868 0.143 0.000 0.948 48 T HN 0.717 nan 8.240 nan 0.000 0.496 49 T N -0.473 114.109 114.554 0.048 0.000 3.215 49 T HA 0.235 4.586 4.350 0.001 0.000 0.254 49 T C 0.269 174.926 174.700 -0.072 0.000 1.149 49 T CA -0.174 61.840 62.100 -0.144 0.000 1.042 49 T CB -0.472 68.295 68.868 -0.168 0.000 0.966 49 T HN 0.651 nan 8.240 nan 0.000 0.534 50 K N 0.292 120.713 120.400 0.035 0.000 2.600 50 K HA 0.258 4.578 4.320 0.001 0.000 0.262 50 K C -1.685 174.949 176.600 0.057 0.000 0.935 50 K CA -0.743 55.566 56.287 0.037 0.000 0.866 50 K CB 1.492 33.980 32.500 -0.019 0.000 1.354 50 K HN -0.007 nan 8.250 nan 0.000 0.419 51 K N 3.410 123.847 120.400 0.061 0.000 2.378 51 K HA 0.215 4.536 4.320 0.001 0.000 0.288 51 K C -1.091 175.550 176.600 0.068 0.000 1.057 51 K CA -0.353 55.996 56.287 0.104 0.000 0.971 51 K CB 0.805 33.344 32.500 0.066 0.000 0.975 51 K HN 0.347 nan 8.250 nan 0.000 0.475 52 V N 7.572 127.549 119.914 0.106 0.000 2.448 52 V HA 0.278 4.398 4.120 0.001 0.000 0.295 52 V C -2.037 174.027 176.094 -0.051 0.000 1.025 52 V CA -1.855 60.365 62.300 -0.133 0.000 0.859 52 V CB 1.466 33.080 31.823 -0.349 0.000 0.988 52 V HN 0.837 nan 8.190 nan 0.000 0.431 53 P HA 0.028 nan 4.420 nan 0.000 0.267 53 P C 0.550 177.923 177.300 0.122 0.000 1.328 53 P CA 0.023 63.179 63.100 0.093 0.000 0.990 53 P CB 0.304 32.093 31.700 0.148 0.000 1.168 54 F N 4.357 124.257 119.950 -0.085 0.000 2.216 54 F HA -0.056 4.472 4.527 0.001 0.000 0.300 54 F C 2.229 178.002 175.800 -0.045 0.000 1.085 54 F CA 1.968 59.905 58.000 -0.106 0.000 1.326 54 F CB -0.852 38.035 39.000 -0.188 0.000 1.027 54 F HN 0.308 nan 8.300 nan 0.000 0.497 55 G N 0.650 109.449 108.800 -0.002 0.000 2.469 55 G HA2 -0.261 3.699 3.960 0.001 0.000 0.219 55 G HA3 -0.261 3.699 3.960 0.001 0.000 0.219 55 G C 1.837 176.668 174.900 -0.116 0.000 1.150 55 G CA 1.133 46.176 45.100 -0.096 0.000 0.763 55 G HN 0.434 nan 8.290 nan 0.000 0.561 56 L N -0.052 121.166 121.223 -0.007 0.000 2.131 56 L HA 0.008 4.349 4.340 0.001 0.000 0.210 56 L C 2.798 179.656 176.870 -0.020 0.000 1.092 56 L CA 0.535 55.388 54.840 0.021 0.000 0.759 56 L CB -0.309 41.844 42.059 0.157 0.000 0.903 56 L HN 0.247 nan 8.230 nan 0.000 0.435 57 I N -0.357 120.190 120.570 -0.039 0.000 2.333 57 I HA -0.232 3.939 4.170 0.001 0.000 0.246 57 I C 2.449 178.394 176.117 -0.287 0.000 1.106 57 I CA 1.118 62.365 61.300 -0.088 0.000 1.411 57 I CB -0.175 37.821 38.000 -0.007 0.000 1.082 57 I HN 0.139 nan 8.210 nan 0.000 0.420 58 K N 1.067 121.165 120.400 -0.503 0.000 1.985 58 K HA -0.171 4.149 4.320 0.001 0.000 0.210 58 K C 2.303 178.744 176.600 -0.265 0.000 1.047 58 K CA 2.055 58.067 56.287 -0.458 0.000 0.932 58 K CB -0.416 31.763 32.500 -0.535 0.000 0.716 58 K HN 0.346 nan 8.250 nan 0.000 0.439 59 S N 0.983 116.541 115.700 -0.236 0.000 2.400 59 S HA -0.243 4.227 4.470 0.001 0.000 0.232 59 S C 2.087 176.639 174.600 -0.081 0.000 1.025 59 S CA 1.550 59.638 58.200 -0.186 0.000 0.993 59 S CB -0.228 62.821 63.200 -0.252 0.000 0.808 59 S HN 0.354 nan 8.310 nan 0.000 0.478 60 E N 0.320 120.422 120.200 -0.163 0.000 2.076 60 E HA -0.041 4.310 4.350 0.001 0.000 0.190 60 E C 2.047 178.339 176.600 -0.513 0.000 0.979 60 E CA 0.835 57.085 56.400 -0.250 0.000 0.807 60 E CB -0.158 29.406 29.700 -0.226 0.000 0.761 60 E HN 0.497 nan 8.360 nan 0.000 0.454 61 L N 1.067 122.063 121.223 -0.378 0.000 2.017 61 L HA -0.147 4.193 4.340 0.001 0.000 0.208 61 L C 2.191 178.978 176.870 -0.139 0.000 1.073 61 L CA 1.425 56.104 54.840 -0.269 0.000 0.745 61 L CB -0.319 41.660 42.059 -0.133 0.000 0.894 61 L HN 0.195 nan 8.230 nan 0.000 0.432 62 L N -2.114 119.010 121.223 -0.164 0.000 2.083 62 L HA -0.247 4.093 4.340 0.001 0.000 0.209 62 L C 2.396 178.918 176.870 -0.581 0.000 1.083 62 L CA 1.502 56.167 54.840 -0.291 0.000 0.752 62 L CB -0.869 41.065 42.059 -0.208 0.000 0.899 62 L HN 0.524 nan 8.230 nan 0.000 0.433 63 W N 0.900 121.848 121.300 -0.586 0.000 2.338 63 W HA -0.252 4.408 4.660 0.001 0.000 0.304 63 W C 2.323 178.659 176.519 -0.305 0.000 1.212 63 W CA 1.366 58.321 57.345 -0.651 0.000 1.264 63 W CB -0.398 28.870 29.460 -0.320 0.000 1.142 63 W HN -0.002 nan 8.180 nan 0.000 0.512 64 F N 0.283 120.078 119.950 -0.258 0.000 2.075 64 F HA -0.185 4.342 4.527 0.001 0.000 0.297 64 F C 2.412 178.112 175.800 -0.168 0.000 1.113 64 F CA 1.330 59.087 58.000 -0.404 0.000 1.218 64 F CB -1.598 37.120 39.000 -0.470 0.000 0.984 64 F HN -0.156 nan 8.300 nan 0.000 0.472 65 L N -0.833 120.529 121.223 0.231 0.000 2.127 65 L HA -0.263 4.078 4.340 0.001 0.000 0.211 65 L C 2.150 179.153 176.870 0.221 0.000 1.089 65 L CA 1.486 56.544 54.840 0.363 0.000 0.757 65 L CB -0.898 41.418 42.059 0.428 0.000 0.899 65 L HN 0.326 nan 8.230 nan 0.000 0.434 66 H N -0.647 118.395 119.070 -0.046 0.000 2.555 66 H HA 0.044 4.600 4.556 0.001 0.000 0.269 66 H C 1.566 176.755 175.328 -0.231 0.000 0.988 66 H CA 0.093 56.047 56.048 -0.157 0.000 1.178 66 H CB 0.145 29.767 29.762 -0.234 0.000 1.373 66 H HN 0.500 nan 8.280 nan 0.000 0.588 67 G N 1.706 110.427 108.800 -0.132 0.000 2.176 67 G HA2 -0.274 3.687 3.960 0.001 0.000 0.252 67 G HA3 -0.274 3.687 3.960 0.001 0.000 0.252 67 G C -0.257 174.471 174.900 -0.287 0.000 1.024 67 G CA 0.395 45.372 45.100 -0.205 0.000 0.755 67 G HN 0.422 nan 8.290 nan 0.000 0.507 68 D N -0.270 119.880 120.400 -0.417 0.000 2.313 68 D HA 0.588 5.229 4.640 0.001 0.000 0.247 68 D C 1.581 177.404 176.300 -0.796 0.000 1.094 68 D CA 0.716 54.427 54.000 -0.482 0.000 0.925 68 D CB 1.050 41.589 40.800 -0.434 0.000 1.188 68 D HN 0.352 nan 8.370 nan 0.000 0.430 69 T N -0.918 113.386 114.554 -0.416 0.000 3.192 69 T HA 0.149 4.500 4.350 0.001 0.000 0.295 69 T C 0.260 175.036 174.700 0.125 0.000 0.947 69 T CA -0.641 61.250 62.100 -0.348 0.000 0.916 69 T CB -0.029 68.687 68.868 -0.253 0.000 1.169 69 T HN 0.219 nan 8.240 nan 0.000 0.540 70 N N 1.387 120.280 118.700 0.323 0.000 2.424 70 N HA 0.409 5.149 4.740 0.001 0.000 0.271 70 N C 1.003 176.800 175.510 0.478 0.000 0.985 70 N CA -0.455 52.805 53.050 0.351 0.000 0.921 70 N CB 1.310 39.919 38.487 0.205 0.000 1.149 70 N HN 0.126 nan 8.380 nan 0.000 0.492 71 I N 2.701 123.447 120.570 0.293 0.000 2.315 71 I HA -0.321 3.850 4.170 0.001 0.000 0.251 71 I C 2.538 178.666 176.117 0.019 0.000 1.125 71 I CA 0.936 62.286 61.300 0.083 0.000 1.392 71 I CB -0.088 38.006 38.000 0.156 0.000 1.065 71 I HN 0.631 nan 8.210 nan 0.000 0.424 72 R N 0.983 121.529 120.500 0.077 0.000 2.134 72 R HA -0.302 4.038 4.340 0.001 0.000 0.248 72 R C 2.422 178.741 176.300 0.032 0.000 1.143 72 R CA 2.460 58.575 56.100 0.024 0.000 0.957 72 R CB -0.700 29.628 30.300 0.047 0.000 0.867 72 R HN 0.305 nan 8.270 nan 0.000 0.441 73 F N 1.170 121.135 119.950 0.026 0.000 2.091 73 F HA -0.235 4.293 4.527 0.001 0.000 0.299 73 F C 1.894 177.705 175.800 0.019 0.000 1.103 73 F CA 1.822 59.874 58.000 0.086 0.000 1.228 73 F CB -0.276 38.873 39.000 0.249 0.000 0.984 73 F HN 0.033 nan 8.300 nan 0.000 0.477 74 L N -0.210 120.919 121.223 -0.157 0.000 1.994 74 L HA -0.248 4.092 4.340 0.001 0.000 0.208 74 L C 2.544 179.231 176.870 -0.304 0.000 1.071 74 L CA 1.373 56.024 54.840 -0.314 0.000 0.745 74 L CB -0.962 40.800 42.059 -0.495 0.000 0.892 74 L HN 0.212 nan 8.230 nan 0.000 0.431 75 L N -0.524 120.524 121.223 -0.292 0.000 2.081 75 L HA -0.274 4.066 4.340 0.001 0.000 0.212 75 L C 2.649 179.343 176.870 -0.292 0.000 1.080 75 L CA 1.334 55.982 54.840 -0.320 0.000 0.754 75 L CB -0.588 41.343 42.059 -0.213 0.000 0.893 75 L HN 0.403 nan 8.230 nan 0.000 0.433 76 Q N -0.897 118.709 119.800 -0.323 0.000 2.364 76 Q HA -0.165 4.175 4.340 0.001 0.000 0.207 76 Q C 0.832 176.453 176.000 -0.633 0.000 0.970 76 Q CA 1.040 56.577 55.803 -0.443 0.000 0.888 76 Q CB 0.010 28.450 28.738 -0.496 0.000 0.951 76 Q HN 0.658 nan 8.270 nan 0.000 0.469 77 H N -1.108 117.746 119.070 -0.361 0.000 2.528 77 H HA 0.264 4.820 4.556 0.001 0.000 0.282 77 H C -0.478 174.715 175.328 -0.224 0.000 1.097 77 H CA -0.351 55.515 56.048 -0.303 0.000 1.121 77 H CB 0.645 30.174 29.762 -0.387 0.000 1.590 77 H HN -0.038 nan 8.280 nan 0.000 0.553 78 R N 0.544 120.944 120.500 -0.167 0.000 3.525 78 R HA -0.184 4.156 4.340 0.001 0.000 0.276 78 R C -0.789 175.417 176.300 -0.156 0.000 1.116 78 R CA 0.219 56.249 56.100 -0.116 0.000 0.745 78 R CB -2.295 28.001 30.300 -0.005 0.000 1.185 78 R HN 0.329 nan 8.270 nan 0.000 0.454 79 N N 0.315 118.826 118.700 -0.314 0.000 2.444 79 N HA 0.185 4.925 4.740 0.001 0.000 0.262 79 N C -0.396 174.870 175.510 -0.406 0.000 0.974 79 N CA -0.443 52.463 53.050 -0.241 0.000 0.933 79 N CB 0.628 39.005 38.487 -0.184 0.000 1.137 79 N HN 0.278 nan 8.380 nan 0.000 0.498 80 H N 3.200 122.251 119.070 -0.032 0.000 2.486 80 H HA 0.359 4.916 4.556 0.001 0.000 0.284 80 H C 1.362 176.682 175.328 -0.013 0.000 1.103 80 H CA -0.136 55.901 56.048 -0.018 0.000 1.089 80 H CB 0.424 30.164 29.762 -0.037 0.000 1.603 80 H HN 0.536 nan 8.280 nan 0.000 0.557 81 I N -0.993 119.592 120.570 0.026 0.000 2.454 81 I HA -0.233 3.938 4.170 0.001 0.000 0.254 81 I C 0.919 176.981 176.117 -0.091 0.000 1.156 81 I CA 1.434 62.687 61.300 -0.078 0.000 1.433 81 I CB 0.013 37.907 38.000 -0.177 0.000 1.082 81 I HN 0.429 nan 8.210 nan 0.000 0.432 82 W N 0.480 121.842 121.300 0.103 0.000 3.127 82 W HA 0.111 4.771 4.660 0.001 0.000 0.344 82 W C 1.622 178.314 176.519 0.290 0.000 1.151 82 W CA -0.398 57.122 57.345 0.292 0.000 1.765 82 W CB -0.121 29.456 29.460 0.194 0.000 1.085 82 W HN 0.001 nan 8.180 nan 0.000 0.596 83 D N 0.975 121.569 120.400 0.323 0.000 2.126 83 D HA -0.249 4.391 4.640 0.001 0.000 0.190 83 D C 1.745 178.161 176.300 0.194 0.000 1.001 83 D CA 1.852 56.009 54.000 0.262 0.000 0.841 83 D CB -0.282 40.620 40.800 0.171 0.000 0.949 83 D HN 0.236 nan 8.370 nan 0.000 0.446 84 E N -0.505 119.725 120.200 0.049 0.000 2.086 84 E HA -0.223 4.128 4.350 0.001 0.000 0.200 84 E C 2.235 178.881 176.600 0.077 0.000 1.012 84 E CA 1.210 57.603 56.400 -0.012 0.000 0.812 84 E CB -0.327 29.238 29.700 -0.225 0.000 0.743 84 E HN 0.516 nan 8.360 nan 0.000 0.453 85 W N 0.556 122.034 121.300 0.297 0.000 2.342 85 W HA -0.155 4.505 4.660 0.000 0.000 0.297 85 W C 2.586 179.267 176.519 0.270 0.000 1.213 85 W CA 0.779 58.306 57.345 0.302 0.000 1.251 85 W CB -0.282 29.416 29.460 0.396 0.000 1.136 85 W HN 0.097 nan 8.180 nan 0.000 0.526 86 A N -0.485 122.620 122.820 0.475 0.000 1.898 86 A HA -0.124 4.196 4.320 0.001 0.000 0.214 86 A C 1.738 179.377 177.584 0.093 0.000 1.183 86 A CA 1.071 53.335 52.037 0.378 0.000 0.622 86 A CB -1.220 18.093 19.000 0.522 0.000 0.824 86 A HN 0.296 nan 8.150 nan 0.000 0.444 87 F N 1.376 121.120 119.950 -0.344 0.000 2.154 87 F HA -0.200 4.328 4.527 0.001 0.000 0.301 87 F C 2.129 177.747 175.800 -0.302 0.000 1.087 87 F CA 2.145 59.703 58.000 -0.737 0.000 1.274 87 F CB -0.247 38.360 39.000 -0.656 0.000 1.009 87 F HN 0.391 nan 8.300 nan 0.000 0.485 88 E N 0.108 120.337 120.200 0.047 0.000 2.058 88 E HA -0.272 4.079 4.350 0.001 0.000 0.194 88 E C 2.210 178.795 176.600 -0.024 0.000 0.997 88 E CA 1.671 58.132 56.400 0.100 0.000 0.801 88 E CB -0.244 29.600 29.700 0.241 0.000 0.746 88 E HN 0.432 nan 8.360 nan 0.000 0.450 89 K N 0.315 120.762 120.400 0.079 0.000 2.044 89 K HA -0.202 4.119 4.320 0.001 0.000 0.210 89 K C 1.948 178.609 176.600 0.102 0.000 1.049 89 K CA 1.518 57.899 56.287 0.156 0.000 0.927 89 K CB -0.337 32.347 32.500 0.307 0.000 0.713 89 K HN 0.395 nan 8.250 nan 0.000 0.443 90 W N 1.267 122.358 121.300 -0.347 0.000 2.354 90 W HA -0.241 4.419 4.660 0.001 0.000 0.315 90 W C 1.654 177.743 176.519 -0.716 0.000 1.206 90 W CA 1.054 57.994 57.345 -0.675 0.000 1.290 90 W CB -0.201 28.820 29.460 -0.732 0.000 1.152 90 W HN -0.170 nan 8.180 nan 0.000 0.489 91 V N 1.902 121.179 119.914 -1.061 0.000 2.332 91 V HA -0.331 3.789 4.120 0.001 0.000 0.248 91 V C 2.418 178.192 176.094 -0.533 0.000 1.055 91 V CA 2.081 63.638 62.300 -1.239 0.000 1.038 91 V CB -0.825 30.453 31.823 -0.907 0.000 0.651 91 V HN 0.098 nan 8.190 nan 0.000 0.450 92 K N 0.803 121.031 120.400 -0.287 0.000 2.296 92 K HA 0.067 4.387 4.320 0.001 0.000 0.200 92 K C 1.248 177.798 176.600 -0.084 0.000 1.048 92 K CA 0.696 56.915 56.287 -0.113 0.000 0.966 92 K CB -0.375 32.106 32.500 -0.033 0.000 0.754 92 K HN 0.670 nan 8.250 nan 0.000 0.466 93 S N 2.287 117.927 115.700 -0.101 0.000 2.562 93 S HA 0.013 4.483 4.470 0.001 0.000 0.281 93 S C 0.690 175.223 174.600 -0.111 0.000 1.333 93 S CA -0.320 57.878 58.200 -0.004 0.000 1.052 93 S CB 1.012 64.348 63.200 0.227 0.000 0.884 93 S HN 0.205 nan 8.310 nan 0.000 0.506 94 D N 1.570 121.943 120.400 -0.046 0.000 2.309 94 D HA -0.159 4.482 4.640 0.001 0.000 0.212 94 D C 1.124 177.261 176.300 -0.272 0.000 0.968 94 D CA 1.073 55.007 54.000 -0.109 0.000 0.882 94 D CB -0.458 40.346 40.800 0.007 0.000 0.918 94 D HN 0.831 nan 8.370 nan 0.000 0.503 95 E N -1.124 118.997 120.200 -0.131 0.000 2.347 95 E HA -0.122 4.228 4.350 0.001 0.000 0.196 95 E C -0.160 176.187 176.600 -0.422 0.000 1.008 95 E CA 0.082 56.447 56.400 -0.059 0.000 0.852 95 E CB -0.124 29.810 29.700 0.390 0.000 0.783 95 E HN 0.361 nan 8.360 nan 0.000 0.505 96 Y N 1.291 121.026 120.300 -0.942 0.000 2.436 96 Y HA 0.068 4.619 4.550 0.001 0.000 0.343 96 Y C -0.762 174.658 175.900 -0.800 0.000 1.008 96 Y CA -0.232 57.193 58.100 -1.124 0.000 1.241 96 Y CB 0.123 37.823 38.460 -1.266 0.000 1.153 96 Y HN -0.074 nan 8.280 nan 0.000 0.521 97 H N 4.419 123.128 119.070 -0.603 0.000 2.380 97 H HA 0.516 5.073 4.556 0.001 0.000 0.231 97 H C 0.226 175.249 175.328 -0.507 0.000 1.415 97 H CA -0.180 55.592 56.048 -0.460 0.000 1.433 97 H CB 0.487 30.134 29.762 -0.192 0.000 1.544 97 H HN 0.841 nan 8.280 nan 0.000 0.503 98 G N 0.738 109.077 108.800 -0.769 0.000 2.911 98 G HA2 0.329 4.290 3.960 0.001 0.000 0.299 98 G HA3 0.329 4.290 3.960 0.001 0.000 0.299 98 G C -2.441 172.265 174.900 -0.323 0.000 1.283 98 G CA -1.298 43.525 45.100 -0.462 0.000 0.805 98 G HN 0.127 nan 8.290 nan 0.000 0.548 99 P HA 0.161 nan 4.420 nan 0.000 0.266 99 P C -0.887 176.506 177.300 0.156 0.000 1.195 99 P CA 0.118 63.254 63.100 0.060 0.000 0.768 99 P CB 0.834 32.603 31.700 0.116 0.000 0.838 100 D N 2.435 122.939 120.400 0.173 0.000 2.417 100 D HA 0.058 4.699 4.640 0.001 0.000 0.250 100 D C 0.140 176.656 176.300 0.360 0.000 1.166 100 D CA 0.252 54.382 54.000 0.217 0.000 0.881 100 D CB 0.187 41.073 40.800 0.144 0.000 1.164 100 D HN 0.086 nan 8.370 nan 0.000 0.467 101 M N 3.461 123.279 119.600 0.364 0.000 3.109 101 M HA 0.117 4.598 4.480 0.001 0.000 0.274 101 M C -0.427 176.086 176.300 0.355 0.000 1.171 101 M CA -0.355 55.245 55.300 0.498 0.000 0.856 101 M CB 0.028 32.889 32.600 0.436 0.000 1.335 101 M HN 0.252 nan 8.290 nan 0.000 0.531 102 T N 1.580 116.234 114.554 0.167 0.000 2.752 102 T HA 0.042 4.392 4.350 0.001 0.000 0.295 102 T C 0.632 175.258 174.700 -0.124 0.000 0.923 102 T CA 0.183 62.295 62.100 0.019 0.000 1.112 102 T CB 0.297 69.157 68.868 -0.012 0.000 0.884 102 T HN 0.465 nan 8.240 nan 0.000 0.525 103 D N 2.262 122.514 120.400 -0.246 0.000 2.737 103 D HA -0.196 4.444 4.640 0.001 0.000 0.238 103 D C 0.689 176.604 176.300 -0.641 0.000 1.157 103 D CA 0.225 53.899 54.000 -0.544 0.000 0.694 103 D CB -0.995 39.496 40.800 -0.515 0.000 1.021 103 D HN 0.696 nan 8.370 nan 0.000 0.420 104 F N -1.312 118.490 119.950 -0.246 0.000 2.583 104 F HA 0.144 4.671 4.527 0.001 0.000 0.297 104 F C 1.896 177.428 175.800 -0.447 0.000 1.131 104 F CA 0.578 58.452 58.000 -0.211 0.000 1.467 104 F CB -0.819 38.088 39.000 -0.154 0.000 1.097 104 F HN 0.076 nan 8.300 nan 0.000 0.586 105 G N 1.443 109.843 108.800 -0.668 0.000 2.616 105 G HA2 -0.257 3.703 3.960 0.001 0.000 0.215 105 G HA3 -0.257 3.703 3.960 0.001 0.000 0.215 105 G C 1.275 176.027 174.900 -0.246 0.000 1.284 105 G CA 1.047 45.894 45.100 -0.421 0.000 0.823 105 G HN 0.603 nan 8.290 nan 0.000 0.569 106 H N -0.079 118.893 119.070 -0.164 0.000 2.457 106 H HA 0.130 4.686 4.556 0.001 0.000 0.294 106 H C 2.280 177.547 175.328 -0.102 0.000 1.064 106 H CA 1.336 57.321 56.048 -0.105 0.000 1.330 106 H CB -0.402 29.295 29.762 -0.107 0.000 1.395 106 H HN 0.323 nan 8.280 nan 0.000 0.541 107 R N 1.498 121.963 120.500 -0.059 0.000 2.081 107 R HA -0.113 4.227 4.340 0.001 0.000 0.235 107 R C 2.329 178.625 176.300 -0.007 0.000 1.131 107 R CA 1.776 57.811 56.100 -0.108 0.000 0.960 107 R CB -0.833 29.125 30.300 -0.572 0.000 0.856 107 R HN 0.548 nan 8.270 nan 0.000 0.436 108 S N -0.863 114.924 115.700 0.145 0.000 2.481 108 S HA -0.112 4.359 4.470 0.001 0.000 0.231 108 S C 1.899 176.638 174.600 0.232 0.000 0.996 108 S CA 0.842 59.271 58.200 0.381 0.000 0.942 108 S CB -0.102 63.270 63.200 0.287 0.000 0.768 108 S HN 0.528 nan 8.310 nan 0.000 0.520 109 Q N 1.632 121.517 119.800 0.142 0.000 2.339 109 Q HA 0.104 4.444 4.340 0.001 0.000 0.205 109 Q C 1.764 177.823 176.000 0.098 0.000 0.925 109 Q CA 0.794 56.668 55.803 0.119 0.000 0.898 109 Q CB 0.061 28.858 28.738 0.097 0.000 1.013 109 Q HN 0.832 nan 8.270 nan 0.000 0.504 110 K N -1.033 119.421 120.400 0.090 0.000 2.372 110 K HA 0.146 4.466 4.320 0.001 0.000 0.200 110 K C -0.442 176.194 176.600 0.061 0.000 1.022 110 K CA 0.001 56.323 56.287 0.059 0.000 1.125 110 K CB 0.694 33.210 32.500 0.027 0.000 0.855 110 K HN -0.139 nan 8.250 nan 0.000 0.524 111 D N 0.922 121.381 120.400 0.099 0.000 2.736 111 D HA 0.215 4.855 4.640 0.001 0.000 0.243 111 D C -2.345 174.048 176.300 0.155 0.000 1.304 111 D CA -2.117 51.953 54.000 0.117 0.000 0.934 111 D CB 2.443 43.316 40.800 0.123 0.000 1.382 111 D HN -0.219 nan 8.370 nan 0.000 0.571 112 P HA -0.038 nan 4.420 nan 0.000 0.219 112 P C 1.048 178.405 177.300 0.095 0.000 1.150 112 P CA 0.758 63.908 63.100 0.084 0.000 0.814 112 P CB 0.672 32.405 31.700 0.054 0.000 0.787 113 E N -0.949 119.325 120.200 0.122 0.000 2.028 113 E HA -0.154 4.196 4.350 0.001 0.000 0.191 113 E C 1.938 178.643 176.600 0.175 0.000 0.988 113 E CA 1.033 57.509 56.400 0.125 0.000 0.799 113 E CB -1.085 28.693 29.700 0.130 0.000 0.755 113 E HN 0.262 nan 8.360 nan 0.000 0.447 114 F N 1.909 121.912 119.950 0.089 0.000 2.171 114 F HA -0.057 4.470 4.527 0.001 0.000 0.300 114 F C 1.977 177.901 175.800 0.207 0.000 1.090 114 F CA 1.091 59.172 58.000 0.134 0.000 1.293 114 F CB -0.125 38.943 39.000 0.112 0.000 1.013 114 F HN -0.077 nan 8.300 nan 0.000 0.486 115 A N -0.759 122.231 122.820 0.284 0.000 2.176 115 A HA 0.426 4.746 4.320 0.001 0.000 0.214 115 A C 1.442 179.032 177.584 0.008 0.000 1.327 115 A CA 0.939 53.120 52.037 0.240 0.000 1.015 115 A CB -1.370 17.713 19.000 0.138 0.000 0.818 115 A HN 0.473 nan 8.150 nan 0.000 0.500 116 A N -2.174 120.672 122.820 0.043 0.000 1.857 116 A HA 0.277 4.597 4.320 0.001 0.000 0.198 116 A C 1.624 179.202 177.584 -0.010 0.000 1.775 116 A CA 0.875 52.898 52.037 -0.024 0.000 1.281 116 A CB -0.393 18.587 19.000 -0.033 0.000 1.355 116 A HN 0.716 nan 8.150 nan 0.000 0.417 117 V N -0.524 119.356 119.914 -0.057 0.000 2.453 117 V HA -0.133 3.988 4.120 0.001 0.000 0.247 117 V C 2.059 178.065 176.094 -0.146 0.000 1.048 117 V CA 2.590 64.834 62.300 -0.094 0.000 1.049 117 V CB -0.536 31.224 31.823 -0.103 0.000 0.672 117 V HN 0.645 nan 8.190 nan 0.000 0.457 118 Y N 0.967 121.012 120.300 -0.425 0.000 2.200 118 Y HA -0.168 4.382 4.550 0.001 0.000 0.290 118 Y C 2.365 178.064 175.900 -0.335 0.000 1.137 118 Y CA 2.045 59.875 58.100 -0.451 0.000 1.163 118 Y CB -0.592 37.540 38.460 -0.547 0.000 0.988 118 Y HN 0.509 nan 8.280 nan 0.000 0.518 119 H N -0.196 118.601 119.070 -0.455 0.000 2.553 119 H HA 0.005 4.561 4.556 0.001 0.000 0.269 119 H C 1.394 176.525 175.328 -0.328 0.000 1.011 119 H CA 0.928 56.686 56.048 -0.484 0.000 1.150 119 H CB 0.328 29.937 29.762 -0.255 0.000 1.339 119 H HN 0.614 nan 8.280 nan 0.000 0.604 120 E N 0.518 120.621 120.200 -0.162 0.000 2.207 120 E HA -0.052 4.299 4.350 0.001 0.000 0.197 120 E C 1.617 178.190 176.600 -0.045 0.000 0.914 120 E CA -0.150 56.205 56.400 -0.076 0.000 0.914 120 E CB 0.618 30.302 29.700 -0.026 0.000 0.893 120 E HN 0.190 nan 8.360 nan 0.000 0.479 121 E N 0.599 120.796 120.200 -0.003 0.000 2.204 121 E HA -0.200 4.150 4.350 0.001 0.000 0.195 121 E C 1.834 178.563 176.600 0.215 0.000 0.990 121 E CA 0.868 57.394 56.400 0.209 0.000 0.821 121 E CB -0.108 29.823 29.700 0.386 0.000 0.750 121 E HN 0.281 nan 8.360 nan 0.000 0.477 122 M N 0.707 120.137 119.600 -0.284 0.000 2.123 122 M HA 0.017 4.497 4.480 0.001 0.000 0.263 122 M C 2.075 178.296 176.300 -0.132 0.000 1.069 122 M CA 1.684 56.662 55.300 -0.537 0.000 1.133 122 M CB -0.341 31.579 32.600 -1.133 0.000 1.356 122 M HN 0.015 nan 8.290 nan 0.000 0.415 123 A N 0.001 122.732 122.820 -0.148 0.000 1.969 123 A HA -0.166 4.154 4.320 0.001 0.000 0.218 123 A C 2.248 179.837 177.584 0.009 0.000 1.169 123 A CA 1.850 53.847 52.037 -0.066 0.000 0.635 123 A CB -0.855 18.096 19.000 -0.081 0.000 0.810 123 A HN 0.619 nan 8.150 nan 0.000 0.445 124 K N -1.176 119.253 120.400 0.048 0.000 2.025 124 K HA -0.165 4.155 4.320 0.001 0.000 0.207 124 K C 1.875 178.504 176.600 0.047 0.000 1.049 124 K CA 1.670 57.993 56.287 0.061 0.000 0.933 124 K CB -0.406 32.170 32.500 0.126 0.000 0.714 124 K HN 0.366 nan 8.250 nan 0.000 0.438 125 F N 2.820 122.769 119.950 -0.000 0.000 2.095 125 F HA -0.224 4.304 4.527 0.001 0.000 0.298 125 F C 1.604 177.403 175.800 -0.002 0.000 1.104 125 F CA 2.042 60.027 58.000 -0.025 0.000 1.232 125 F CB -0.332 38.780 39.000 0.188 0.000 0.987 125 F HN 0.143 nan 8.300 nan 0.000 0.475 126 D N -0.003 120.456 120.400 0.097 0.000 2.265 126 D HA -0.179 4.461 4.640 0.001 0.000 0.208 126 D C 1.709 177.930 176.300 -0.130 0.000 0.977 126 D CA 1.518 55.509 54.000 -0.015 0.000 0.871 126 D CB -0.496 40.367 40.800 0.104 0.000 0.925 126 D HN 0.463 nan 8.370 nan 0.000 0.485 127 D N -0.384 119.952 120.400 -0.107 0.000 2.137 127 D HA -0.037 4.603 4.640 0.001 0.000 0.202 127 D C 1.974 178.197 176.300 -0.130 0.000 0.970 127 D CA 0.565 54.522 54.000 -0.073 0.000 0.837 127 D CB 0.345 41.158 40.800 0.023 0.000 0.981 127 D HN -0.140 nan 8.370 nan 0.000 0.475 128 R N 0.216 120.549 120.500 -0.278 0.000 2.075 128 R HA -0.042 4.299 4.340 0.001 0.000 0.232 128 R C 2.348 178.530 176.300 -0.195 0.000 1.126 128 R CA 0.568 56.419 56.100 -0.414 0.000 0.963 128 R CB -1.000 28.600 30.300 -1.166 0.000 0.858 128 R HN 0.217 nan 8.270 nan 0.000 0.435 129 V N 1.741 121.542 119.914 -0.189 0.000 2.343 129 V HA -0.206 3.914 4.120 0.001 0.000 0.247 129 V C 2.476 178.477 176.094 -0.155 0.000 1.051 129 V CA 1.512 63.741 62.300 -0.119 0.000 1.036 129 V CB -0.435 31.221 31.823 -0.278 0.000 0.654 129 V HN 0.218 nan 8.190 nan 0.000 0.451 130 L N -0.994 120.056 121.223 -0.288 0.000 2.217 130 L HA -0.105 4.235 4.340 0.001 0.000 0.211 130 L C 2.388 178.980 176.870 -0.462 0.000 1.107 130 L CA 1.167 55.753 54.840 -0.424 0.000 0.783 130 L CB -0.472 41.199 42.059 -0.648 0.000 0.919 130 L HN 0.489 nan 8.230 nan 0.000 0.442 131 H N -2.805 116.226 119.070 -0.064 0.000 2.695 131 H HA 0.151 4.707 4.556 0.001 0.000 0.267 131 H C 0.201 175.506 175.328 -0.038 0.000 0.973 131 H CA -0.047 55.969 56.048 -0.054 0.000 1.223 131 H CB 0.520 30.240 29.762 -0.070 0.000 1.442 131 H HN 0.059 nan 8.280 nan 0.000 0.478 132 D N 2.201 122.636 120.400 0.058 0.000 2.468 132 D HA 0.045 4.685 4.640 0.001 0.000 0.218 132 D C 0.249 176.601 176.300 0.087 0.000 1.155 132 D CA -0.205 53.831 54.000 0.061 0.000 0.924 132 D CB 0.666 41.479 40.800 0.021 0.000 1.029 132 D HN 0.003 nan 8.370 nan 0.000 0.515 133 D N 2.524 122.960 120.400 0.060 0.000 2.149 133 D HA -0.203 4.437 4.640 0.001 0.000 0.194 133 D C 1.825 178.154 176.300 0.049 0.000 1.001 133 D CA 1.520 55.547 54.000 0.045 0.000 0.849 133 D CB 0.011 40.831 40.800 0.034 0.000 0.939 133 D HN 0.530 nan 8.370 nan 0.000 0.449 134 A N -0.336 122.524 122.820 0.067 0.000 1.969 134 A HA -0.130 4.190 4.320 0.001 0.000 0.218 134 A C 2.065 179.693 177.584 0.073 0.000 1.169 134 A CA 0.843 52.915 52.037 0.059 0.000 0.635 134 A CB -0.804 18.242 19.000 0.076 0.000 0.810 134 A HN 0.243 nan 8.150 nan 0.000 0.445 135 F N 0.680 120.613 119.950 -0.028 0.000 2.128 135 F HA 0.056 4.583 4.527 0.001 0.000 0.295 135 F C 2.568 178.339 175.800 -0.049 0.000 1.100 135 F CA 0.934 58.920 58.000 -0.023 0.000 1.260 135 F CB -0.451 38.489 39.000 -0.100 0.000 1.009 135 F HN 0.246 nan 8.300 nan 0.000 0.476 136 A N 0.444 123.285 122.820 0.035 0.000 1.883 136 A HA -0.162 4.158 4.320 0.001 0.000 0.217 136 A C 2.391 179.930 177.584 -0.074 0.000 1.186 136 A CA 2.081 54.093 52.037 -0.041 0.000 0.624 136 A CB -1.627 17.373 19.000 0.000 0.000 0.822 136 A HN 0.471 nan 8.150 nan 0.000 0.444 137 A N -0.875 121.908 122.820 -0.062 0.000 1.972 137 A HA -0.148 4.173 4.320 0.001 0.000 0.219 137 A C 2.133 179.629 177.584 -0.147 0.000 1.169 137 A CA 2.006 53.999 52.037 -0.073 0.000 0.635 137 A CB -0.333 18.637 19.000 -0.049 0.000 0.810 137 A HN 0.580 nan 8.150 nan 0.000 0.446 138 K N -2.357 117.885 120.400 -0.264 0.000 2.099 138 K HA 0.002 4.322 4.320 0.001 0.000 0.203 138 K C 1.364 177.602 176.600 -0.603 0.000 1.047 138 K CA 1.031 57.031 56.287 -0.477 0.000 0.963 138 K CB -0.044 32.051 32.500 -0.676 0.000 0.759 138 K HN 0.488 nan 8.250 nan 0.000 0.451 139 Y N -1.061 119.047 120.300 -0.321 0.000 2.498 139 Y HA 0.259 4.810 4.550 0.001 0.000 0.259 139 Y C 2.002 177.891 175.900 -0.017 0.000 1.086 139 Y CA 0.416 58.390 58.100 -0.209 0.000 1.287 139 Y CB 0.254 38.425 38.460 -0.483 0.000 1.146 139 Y HN 0.134 nan 8.280 nan 0.000 0.523 140 G N -0.820 107.988 108.800 0.013 0.000 2.813 140 G HA2 -0.112 3.849 3.960 0.001 0.000 0.209 140 G HA3 -0.112 3.849 3.960 0.001 0.000 0.209 140 G C -0.249 174.733 174.900 0.137 0.000 1.150 140 G CA 0.202 45.359 45.100 0.096 0.000 0.785 140 G HN 0.134 nan 8.290 nan 0.000 0.535 141 D N 0.277 120.726 120.400 0.081 0.000 2.359 141 D HA 0.281 4.921 4.640 0.001 0.000 0.230 141 D C 1.552 177.902 176.300 0.082 0.000 1.118 141 D CA -0.478 53.565 54.000 0.071 0.000 0.844 141 D CB 1.010 41.812 40.800 0.003 0.000 1.059 141 D HN -0.017 nan 8.370 nan 0.000 0.493 142 L N 3.212 124.499 121.223 0.106 0.000 2.291 142 L HA 0.127 4.467 4.340 0.001 0.000 0.214 142 L C 2.022 178.883 176.870 -0.016 0.000 1.120 142 L CA 0.682 55.574 54.840 0.085 0.000 0.799 142 L CB -0.621 41.498 42.059 0.100 0.000 0.925 142 L HN 0.764 nan 8.230 nan 0.000 0.446 143 G N 0.633 109.395 108.800 -0.064 0.000 4.886 143 G HA2 -0.329 3.632 3.960 0.001 0.000 0.305 143 G HA3 -0.329 3.632 3.960 0.001 0.000 0.305 143 G C 0.230 175.032 174.900 -0.162 0.000 1.483 143 G CA -0.019 45.019 45.100 -0.104 0.000 1.029 143 G HN 0.129 nan 8.290 nan 0.000 0.746 144 L N 1.343 122.455 121.223 -0.184 0.000 2.314 144 L HA 0.719 5.060 4.340 0.001 0.000 0.275 144 L C 0.167 176.837 176.870 -0.334 0.000 1.068 144 L CA -0.586 54.103 54.840 -0.252 0.000 0.894 144 L CB 1.139 43.049 42.059 -0.248 0.000 1.275 144 L HN 0.537 nan 8.230 nan 0.000 0.432 145 V N 1.838 121.493 119.914 -0.432 0.000 3.206 145 V HA 0.288 4.409 4.120 0.001 0.000 0.305 145 V C 0.492 176.153 176.094 -0.722 0.000 1.257 145 V CA -0.382 61.549 62.300 -0.615 0.000 1.057 145 V CB 2.038 33.471 31.823 -0.650 0.000 1.075 145 V HN 0.552 nan 8.190 nan 0.000 0.443 146 Y N 2.914 122.749 120.300 -0.776 0.000 2.096 146 Y HA -0.236 4.314 4.550 0.001 0.000 0.276 146 Y C 2.395 177.583 175.900 -1.188 0.000 1.209 146 Y CA 2.823 60.187 58.100 -1.226 0.000 1.137 146 Y CB -1.147 36.023 38.460 -2.151 0.000 0.956 146 Y HN 0.823 nan 8.280 nan 0.000 0.506 147 G N -0.994 107.258 108.800 -0.913 0.000 2.469 147 G HA2 -0.305 3.655 3.960 0.001 0.000 0.220 147 G HA3 -0.305 3.655 3.960 0.001 0.000 0.220 147 G C 1.821 176.512 174.900 -0.349 0.000 1.136 147 G CA 1.618 46.357 45.100 -0.602 0.000 0.759 147 G HN 0.527 nan 8.290 nan 0.000 0.562 148 S N -0.559 114.936 115.700 -0.343 0.000 2.458 148 S HA 0.051 4.521 4.470 0.001 0.000 0.223 148 S C 2.135 176.681 174.600 -0.090 0.000 1.019 148 S CA 0.988 59.069 58.200 -0.198 0.000 0.937 148 S CB -0.082 63.008 63.200 -0.184 0.000 0.788 148 S HN 0.457 nan 8.310 nan 0.000 0.511 149 Q N -0.145 119.604 119.800 -0.086 0.000 2.123 149 Q HA 0.045 4.385 4.340 0.001 0.000 0.199 149 Q C 1.622 177.884 176.000 0.436 0.000 0.966 149 Q CA 1.474 57.366 55.803 0.149 0.000 0.845 149 Q CB -0.167 28.631 28.738 0.101 0.000 0.907 149 Q HN 0.631 nan 8.270 nan 0.000 0.439 150 W N 0.755 122.112 121.300 0.095 0.000 2.407 150 W HA -0.019 4.641 4.660 0.000 0.000 0.305 150 W C 1.595 178.151 176.519 0.063 0.000 1.196 150 W CA 0.797 58.213 57.345 0.119 0.000 1.311 150 W CB -0.112 29.423 29.460 0.124 0.000 1.135 150 W HN 0.066 nan 8.180 nan 0.000 0.514 151 R N -0.778 119.859 120.500 0.229 0.000 2.437 151 R HA 0.458 4.799 4.340 0.001 0.000 0.257 151 R C 0.291 176.581 176.300 -0.015 0.000 0.927 151 R CA 0.534 56.669 56.100 0.057 0.000 1.078 151 R CB 0.503 30.767 30.300 -0.059 0.000 1.161 151 R HN -0.025 nan 8.270 nan 0.000 0.529 152 A N 0.692 123.507 122.820 -0.008 0.000 3.368 152 A HA 0.083 4.403 4.320 0.001 0.000 0.211 152 A C -1.072 176.397 177.584 -0.192 0.000 1.004 152 A CA -0.628 51.330 52.037 -0.131 0.000 1.059 152 A CB -0.035 18.844 19.000 -0.202 0.000 1.298 152 A HN 0.359 nan 8.150 nan 0.000 0.613 153 W N 3.292 124.473 121.300 -0.197 0.000 2.381 153 W HA 0.174 4.834 4.660 0.001 0.000 0.321 153 W C -0.867 175.525 176.519 -0.211 0.000 1.407 153 W CA 0.942 58.203 57.345 -0.141 0.000 1.274 153 W CB 0.189 29.621 29.460 -0.047 0.000 1.310 153 W HN 0.479 nan 8.180 nan 0.000 0.551 154 H N 4.578 123.577 119.070 -0.119 0.000 2.690 154 H HA 0.077 4.633 4.556 0.001 0.000 0.314 154 H C 0.830 176.185 175.328 0.045 0.000 1.069 154 H CA 0.403 56.419 56.048 -0.054 0.000 1.436 154 H CB 0.874 30.548 29.762 -0.147 0.000 1.462 154 H HN 0.242 nan 8.280 nan 0.000 0.511 155 T N -0.298 114.379 114.554 0.205 0.000 2.862 155 T HA 0.141 4.492 4.350 0.001 0.000 0.276 155 T C 1.404 176.174 174.700 0.116 0.000 0.974 155 T CA -0.810 61.404 62.100 0.190 0.000 0.966 155 T CB 1.082 70.038 68.868 0.146 0.000 1.072 155 T HN 0.415 nan 8.240 nan 0.000 0.538 156 S N -0.085 115.673 115.700 0.096 0.000 2.428 156 S HA -0.001 4.470 4.470 0.001 0.000 0.230 156 S C 1.631 176.258 174.600 0.045 0.000 1.014 156 S CA 0.525 58.760 58.200 0.058 0.000 0.957 156 S CB -0.272 62.960 63.200 0.053 0.000 0.784 156 S HN 0.678 nan 8.310 nan 0.000 0.499 157 K N 0.814 121.244 120.400 0.051 0.000 2.525 157 K HA 0.157 4.477 4.320 0.001 0.000 0.192 157 K C 1.166 177.789 176.600 0.038 0.000 1.029 157 K CA 0.444 56.754 56.287 0.038 0.000 1.029 157 K CB -0.093 32.428 32.500 0.035 0.000 0.814 157 K HN 0.410 nan 8.250 nan 0.000 0.503 158 G N 2.249 111.079 108.800 0.051 0.000 2.136 158 G HA2 -0.266 3.694 3.960 0.001 0.000 0.242 158 G HA3 -0.266 3.694 3.960 0.001 0.000 0.242 158 G C -0.211 174.731 174.900 0.069 0.000 0.989 158 G CA 0.471 45.604 45.100 0.055 0.000 0.682 158 G HN 0.438 nan 8.290 nan 0.000 0.522 159 D N -1.031 119.409 120.400 0.068 0.000 2.567 159 D HA 0.783 5.423 4.640 0.001 0.000 0.275 159 D C 0.281 176.600 176.300 0.032 0.000 1.195 159 D CA 0.168 54.196 54.000 0.047 0.000 1.087 159 D CB 1.283 42.102 40.800 0.032 0.000 1.165 159 D HN -0.010 nan 8.370 nan 0.000 0.609 160 T N 0.154 114.699 114.554 -0.016 0.000 2.893 160 T HA 0.570 4.920 4.350 0.001 0.000 0.293 160 T C -0.842 173.842 174.700 -0.026 0.000 1.027 160 T CA -0.475 61.572 62.100 -0.088 0.000 0.988 160 T CB 0.668 69.438 68.868 -0.164 0.000 1.043 160 T HN 0.184 nan 8.240 nan 0.000 0.461 161 I N 2.636 123.214 120.570 0.014 0.000 2.418 161 I HA 0.278 4.448 4.170 0.001 0.000 0.287 161 I C -0.395 175.739 176.117 0.028 0.000 1.008 161 I CA -0.736 60.581 61.300 0.027 0.000 1.104 161 I CB 1.770 39.789 38.000 0.033 0.000 1.264 161 I HN 0.498 nan 8.210 nan 0.000 0.438 162 D N 6.393 126.794 120.400 0.002 0.000 2.558 162 D HA 0.087 4.727 4.640 0.001 0.000 0.221 162 D C 1.110 177.425 176.300 0.025 0.000 1.143 162 D CA 0.180 54.184 54.000 0.007 0.000 1.010 162 D CB 0.589 41.377 40.800 -0.020 0.000 1.068 162 D HN 0.495 nan 8.370 nan 0.000 0.511 163 Q N 1.022 120.842 119.800 0.033 0.000 2.062 163 Q HA -0.223 4.117 4.340 0.001 0.000 0.209 163 Q C 1.740 177.755 176.000 0.025 0.000 0.996 163 Q CA 1.222 57.019 55.803 -0.010 0.000 0.859 163 Q CB 0.021 28.736 28.738 -0.039 0.000 0.920 163 Q HN 0.420 nan 8.270 nan 0.000 0.415 164 L N 0.397 121.673 121.223 0.088 0.000 2.017 164 L HA -0.088 4.252 4.340 0.001 0.000 0.208 164 L C 2.151 179.150 176.870 0.215 0.000 1.073 164 L CA 2.335 57.270 54.840 0.157 0.000 0.745 164 L CB -1.043 41.177 42.059 0.268 0.000 0.894 164 L HN 0.226 nan 8.230 nan 0.000 0.432 165 G N -1.420 107.526 108.800 0.243 0.000 2.422 165 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 165 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 165 G C 1.246 176.216 174.900 0.117 0.000 1.146 165 G CA 0.840 46.104 45.100 0.274 0.000 0.769 165 G HN 0.411 nan 8.290 nan 0.000 0.547 166 D N 0.344 120.782 120.400 0.063 0.000 2.084 166 D HA -0.080 4.560 4.640 0.001 0.000 0.196 166 D C 2.828 179.131 176.300 0.006 0.000 0.985 166 D CA 0.791 54.804 54.000 0.023 0.000 0.826 166 D CB -0.619 40.182 40.800 0.002 0.000 0.978 166 D HN 0.171 nan 8.370 nan 0.000 0.456 167 V N 1.465 121.382 119.914 0.006 0.000 2.392 167 V HA -0.228 3.892 4.120 0.001 0.000 0.249 167 V C 2.495 178.543 176.094 -0.077 0.000 1.059 167 V CA 1.143 63.437 62.300 -0.010 0.000 1.051 167 V CB -0.420 31.427 31.823 0.041 0.000 0.658 167 V HN 0.221 nan 8.190 nan 0.000 0.455 168 I N -0.485 120.030 120.570 -0.092 0.000 2.394 168 I HA -0.151 4.019 4.170 0.001 0.000 0.251 168 I C 2.618 178.656 176.117 -0.133 0.000 1.136 168 I CA 1.102 62.298 61.300 -0.173 0.000 1.425 168 I CB -0.299 37.601 38.000 -0.167 0.000 1.079 168 I HN 0.323 nan 8.210 nan 0.000 0.425 169 E N 0.418 120.575 120.200 -0.072 0.000 2.072 169 E HA -0.171 4.180 4.350 0.001 0.000 0.190 169 E C 2.183 178.738 176.600 -0.075 0.000 0.982 169 E CA 0.800 57.159 56.400 -0.068 0.000 0.803 169 E CB -0.182 29.498 29.700 -0.032 0.000 0.755 169 E HN 0.432 nan 8.360 nan 0.000 0.453 170 Q N 0.424 120.201 119.800 -0.038 0.000 2.135 170 Q HA -0.101 4.239 4.340 0.001 0.000 0.204 170 Q C 2.392 178.370 176.000 -0.037 0.000 0.981 170 Q CA 0.841 56.653 55.803 0.014 0.000 0.856 170 Q CB -0.287 28.473 28.738 0.037 0.000 0.902 170 Q HN 0.390 nan 8.270 nan 0.000 0.425 171 I N 0.479 120.987 120.570 -0.104 0.000 2.226 171 I HA -0.293 3.878 4.170 0.001 0.000 0.245 171 I C 2.143 178.152 176.117 -0.179 0.000 1.100 171 I CA 1.222 62.429 61.300 -0.154 0.000 1.374 171 I CB -0.180 37.680 38.000 -0.233 0.000 1.057 171 I HN 0.150 nan 8.210 nan 0.000 0.413 172 K N 0.126 120.420 120.400 -0.176 0.000 2.097 172 K HA -0.118 4.202 4.320 0.001 0.000 0.205 172 K C 1.958 178.428 176.600 -0.216 0.000 1.050 172 K CA 1.938 58.115 56.287 -0.184 0.000 0.938 172 K CB -0.212 32.193 32.500 -0.159 0.000 0.718 172 K HN 0.465 nan 8.250 nan 0.000 0.442 173 T N -2.531 111.864 114.554 -0.264 0.000 3.022 173 T HA 0.053 4.403 4.350 0.001 0.000 0.250 173 T C 0.440 174.703 174.700 -0.728 0.000 1.060 173 T CA -0.018 61.805 62.100 -0.461 0.000 1.013 173 T CB 0.221 68.783 68.868 -0.511 0.000 0.982 173 T HN 0.069 nan 8.240 nan 0.000 0.508 174 H N 0.941 119.950 119.070 -0.102 0.000 2.696 174 H HA 0.262 4.818 4.556 0.001 0.000 0.221 174 H C -2.331 172.914 175.328 -0.138 0.000 1.399 174 H CA -1.475 54.519 56.048 -0.090 0.000 1.408 174 H CB 1.171 30.905 29.762 -0.048 0.000 1.853 174 H HN 0.212 nan 8.280 nan 0.000 0.546 175 P HA -0.180 nan 4.420 nan 0.000 0.219 175 P C 0.651 177.760 177.300 -0.319 0.000 1.146 175 P CA 1.230 64.133 63.100 -0.328 0.000 0.808 175 P CB 0.160 31.531 31.700 -0.550 0.000 0.779 176 Y N -0.057 120.210 120.300 -0.054 0.000 2.470 176 Y HA 0.240 4.791 4.550 0.001 0.000 0.302 176 Y C 1.469 177.337 175.900 -0.053 0.000 1.194 176 Y CA -0.751 57.294 58.100 -0.090 0.000 1.271 176 Y CB -0.936 37.483 38.460 -0.070 0.000 1.092 176 Y HN -0.086 nan 8.280 nan 0.000 0.513 177 S N 0.783 116.535 115.700 0.086 0.000 2.549 177 S HA 0.175 4.646 4.470 0.001 0.000 0.279 177 S C 1.086 175.731 174.600 0.075 0.000 1.321 177 S CA -0.491 57.747 58.200 0.063 0.000 1.054 177 S CB 0.527 63.754 63.200 0.046 0.000 0.899 177 S HN 0.525 nan 8.310 nan 0.000 0.497 178 R N 2.921 123.462 120.500 0.068 0.000 2.466 178 R HA 0.237 4.577 4.340 0.001 0.000 0.279 178 R C 0.517 176.854 176.300 0.061 0.000 0.976 178 R CA 0.036 56.192 56.100 0.093 0.000 1.081 178 R CB 0.227 30.576 30.300 0.081 0.000 1.215 178 R HN 0.528 nan 8.270 nan 0.000 0.546 179 R N 0.475 121.000 120.500 0.042 0.000 2.662 179 R HA 0.235 4.575 4.340 0.001 0.000 0.396 179 R C -0.259 176.055 176.300 0.023 0.000 1.096 179 R CA -0.174 55.935 56.100 0.015 0.000 1.081 179 R CB 0.615 30.907 30.300 -0.012 0.000 1.382 179 R HN 0.021 nan 8.270 nan 0.000 0.580 180 L N 2.182 123.448 121.223 0.073 0.000 2.437 180 L HA 0.322 4.662 4.340 0.001 0.000 0.243 180 L C -0.255 176.681 176.870 0.111 0.000 1.346 180 L CA 0.257 55.172 54.840 0.125 0.000 1.233 180 L CB -0.314 41.871 42.059 0.210 0.000 1.436 180 L HN 0.107 nan 8.230 nan 0.000 0.416 181 I N 0.432 120.997 120.570 -0.008 0.000 2.603 181 I HA 0.482 4.653 4.170 0.001 0.000 0.300 181 I C -0.445 175.531 176.117 -0.235 0.000 1.017 181 I CA -0.901 60.323 61.300 -0.126 0.000 1.098 181 I CB 2.664 40.599 38.000 -0.109 0.000 1.279 181 I HN -0.125 nan 8.210 nan 0.000 0.437 182 V N 3.795 123.433 119.914 -0.459 0.000 2.525 182 V HA 0.322 4.442 4.120 0.001 0.000 0.299 182 V C -0.345 175.514 176.094 -0.392 0.000 1.034 182 V CA -0.434 61.544 62.300 -0.536 0.000 0.863 182 V CB 1.841 33.086 31.823 -0.964 0.000 0.999 182 V HN 0.774 nan 8.190 nan 0.000 0.423 183 S N 3.237 118.842 115.700 -0.159 0.000 2.475 183 S HA 0.746 5.217 4.470 0.001 0.000 0.298 183 S C 0.667 175.494 174.600 0.377 0.000 1.119 183 S CA 0.259 58.506 58.200 0.079 0.000 1.085 183 S CB 1.810 65.028 63.200 0.029 0.000 1.028 183 S HN 1.004 nan 8.310 nan 0.000 0.489 184 A N 4.522 127.669 122.820 0.545 0.000 2.431 184 A HA 0.282 4.603 4.320 0.001 0.000 0.239 184 A C 0.040 177.943 177.584 0.531 0.000 1.230 184 A CA -0.501 51.903 52.037 0.612 0.000 0.928 184 A CB 0.120 19.520 19.000 0.668 0.000 1.006 184 A HN 0.820 nan 8.150 nan 0.000 0.520 185 W N 1.850 123.370 121.300 0.366 0.000 2.291 185 W HA 0.415 5.075 4.660 0.001 0.000 0.312 185 W C -1.172 175.551 176.519 0.339 0.000 1.061 185 W CA -0.662 56.842 57.345 0.264 0.000 1.296 185 W CB 0.763 30.346 29.460 0.205 0.000 1.223 185 W HN 0.201 nan 8.180 nan 0.000 0.421 186 N N 7.538 126.159 118.700 -0.131 0.000 2.518 186 N HA 0.250 4.991 4.740 0.001 0.000 0.254 186 N C -1.882 173.470 175.510 -0.264 0.000 0.979 186 N CA -2.046 50.946 53.050 -0.096 0.000 0.930 186 N CB 1.964 40.170 38.487 -0.468 0.000 1.152 186 N HN 0.087 nan 8.380 nan 0.000 0.505 187 P HA -0.149 nan 4.420 nan 0.000 0.220 187 P C 0.849 178.102 177.300 -0.079 0.000 1.144 187 P CA 1.092 64.176 63.100 -0.027 0.000 0.800 187 P CB 0.537 32.308 31.700 0.119 0.000 0.772 188 E N -0.583 119.560 120.200 -0.096 0.000 2.076 188 E HA -0.150 4.200 4.350 0.001 0.000 0.190 188 E C 1.257 177.762 176.600 -0.158 0.000 0.979 188 E CA 0.953 57.291 56.400 -0.102 0.000 0.807 188 E CB -0.139 29.505 29.700 -0.093 0.000 0.761 188 E HN 0.155 nan 8.360 nan 0.000 0.454 189 D N 0.034 120.291 120.400 -0.238 0.000 2.183 189 D HA -0.086 4.555 4.640 0.001 0.000 0.205 189 D C 2.136 178.272 176.300 -0.273 0.000 0.962 189 D CA 0.530 54.374 54.000 -0.260 0.000 0.849 189 D CB -0.094 40.512 40.800 -0.324 0.000 0.978 189 D HN 0.071 nan 8.370 nan 0.000 0.488 190 V N 2.868 122.555 119.914 -0.378 0.000 2.252 190 V HA -0.231 3.889 4.120 0.001 0.000 0.255 190 V C -0.395 175.572 176.094 -0.211 0.000 1.071 190 V CA 2.185 64.231 62.300 -0.424 0.000 1.050 190 V CB -1.787 29.641 31.823 -0.659 0.000 0.654 190 V HN 0.250 nan 8.190 nan 0.000 0.448 191 P HA -0.097 nan 4.420 nan 0.000 0.223 191 P C 1.353 178.620 177.300 -0.054 0.000 1.151 191 P CA 1.977 65.041 63.100 -0.060 0.000 0.787 191 P CB -0.255 31.425 31.700 -0.035 0.000 0.788 192 T N -5.172 109.334 114.554 -0.081 0.000 3.069 192 T HA 0.288 4.639 4.350 0.001 0.000 0.252 192 T C 0.779 175.441 174.700 -0.063 0.000 1.053 192 T CA -0.231 61.831 62.100 -0.062 0.000 0.964 192 T CB -0.480 68.346 68.868 -0.070 0.000 1.005 192 T HN -0.069 nan 8.240 nan 0.000 0.532 193 M N 0.883 120.430 119.600 -0.089 0.000 2.314 193 M HA 0.624 5.104 4.480 0.001 0.000 0.342 193 M C 1.590 177.873 176.300 -0.028 0.000 1.171 193 M CA -0.631 54.617 55.300 -0.088 0.000 1.098 193 M CB 1.439 33.942 32.600 -0.161 0.000 1.559 193 M HN 0.150 nan 8.290 nan 0.000 0.459 194 A N 2.378 125.200 122.820 0.004 0.000 1.930 194 A HA 0.113 4.434 4.320 0.001 0.000 0.215 194 A C 0.572 178.196 177.584 0.067 0.000 1.176 194 A CA 1.116 53.213 52.037 0.101 0.000 0.632 194 A CB 0.160 19.310 19.000 0.251 0.000 0.819 194 A HN 0.598 nan 8.150 nan 0.000 0.445 195 L N 0.422 121.585 121.223 -0.100 0.000 2.529 195 L HA 0.494 4.834 4.340 0.001 0.000 0.258 195 L C -3.029 173.780 176.870 -0.103 0.000 1.032 195 L CA -2.049 52.723 54.840 -0.112 0.000 0.899 195 L CB 1.453 43.291 42.059 -0.370 0.000 1.174 195 L HN -0.129 nan 8.230 nan 0.000 0.458 196 P HA 0.212 nan 4.420 nan 0.000 0.268 196 P C -2.447 174.931 177.300 0.129 0.000 1.204 196 P CA -0.702 62.364 63.100 -0.058 0.000 0.768 196 P CB -0.151 31.524 31.700 -0.041 0.000 0.842 197 P HA -0.161 nan 4.420 nan 0.000 0.259 197 P C 0.373 177.927 177.300 0.422 0.000 1.155 197 P CA 0.430 63.688 63.100 0.264 0.000 0.759 197 P CB 0.317 32.176 31.700 0.265 0.000 0.753 198 C N 2.417 121.896 119.300 0.298 0.000 2.466 198 C HA -0.070 4.390 4.460 0.001 0.000 0.278 198 C C 1.362 176.395 174.990 0.072 0.000 1.288 198 C CA 0.702 59.781 59.018 0.102 0.000 1.722 198 C CB -1.667 25.999 27.740 -0.124 0.000 2.017 198 C HN 0.642 nan 8.230 nan 0.000 0.488 199 H N 0.597 119.939 119.070 0.454 0.000 2.982 199 H HA 0.140 4.697 4.556 0.001 0.000 0.261 199 H C 1.298 176.920 175.328 0.490 0.000 1.603 199 H CA -0.180 56.072 56.048 0.340 0.000 1.398 199 H CB 0.207 30.112 29.762 0.238 0.000 1.693 199 H HN 0.223 nan 8.280 nan 0.000 0.535 200 T N 1.917 116.758 114.554 0.479 0.000 2.665 200 T HA -0.146 4.204 4.350 0.001 0.000 0.268 200 T C 0.683 175.645 174.700 0.438 0.000 1.035 200 T CA 1.284 63.664 62.100 0.467 0.000 1.151 200 T CB 0.070 69.100 68.868 0.270 0.000 0.862 200 T HN 0.474 nan 8.240 nan 0.000 0.438 201 L N -0.280 121.166 121.223 0.372 0.000 2.672 201 L HA 0.551 4.892 4.340 0.001 0.000 0.256 201 L C -2.129 174.889 176.870 0.246 0.000 0.946 201 L CA -1.392 53.599 54.840 0.252 0.000 0.889 201 L CB 1.463 43.583 42.059 0.103 0.000 1.441 201 L HN 0.292 nan 8.230 nan 0.000 0.418 202 Y N 1.034 121.332 120.300 -0.004 0.000 2.545 202 Y HA 0.761 5.311 4.550 0.001 0.000 0.348 202 Y C -1.121 174.660 175.900 -0.198 0.000 1.002 202 Y CA -0.875 57.154 58.100 -0.119 0.000 1.039 202 Y CB 1.512 39.873 38.460 -0.165 0.000 1.271 202 Y HN 0.821 nan 8.280 nan 0.000 0.467 203 Q N 2.100 121.863 119.800 -0.062 0.000 2.375 203 Q HA 0.564 4.905 4.340 0.001 0.000 0.271 203 Q C -2.108 173.834 176.000 -0.096 0.000 1.074 203 Q CA -0.744 55.004 55.803 -0.091 0.000 0.808 203 Q CB 1.787 30.521 28.738 -0.007 0.000 1.327 203 Q HN 0.741 nan 8.270 nan 0.000 0.441 204 F N 1.992 122.026 119.950 0.139 0.000 2.440 204 F HA 0.570 5.097 4.527 0.001 0.000 0.328 204 F C -0.595 175.330 175.800 0.208 0.000 1.070 204 F CA -0.408 57.687 58.000 0.158 0.000 1.011 204 F CB 1.229 40.288 39.000 0.099 0.000 1.226 204 F HN 0.519 nan 8.300 nan 0.000 0.491 205 Y N 0.354 120.811 120.300 0.261 0.000 2.521 205 Y HA 0.657 5.207 4.550 0.001 0.000 0.332 205 Y C -2.063 173.917 175.900 0.132 0.000 1.121 205 Y CA -1.027 57.169 58.100 0.160 0.000 1.037 205 Y CB 1.473 40.004 38.460 0.119 0.000 1.330 205 Y HN 0.363 nan 8.280 nan 0.000 0.452 206 V N 5.639 125.342 119.914 -0.353 0.000 2.709 206 V HA 0.553 4.673 4.120 0.001 0.000 0.308 206 V C -1.093 174.841 176.094 -0.267 0.000 1.062 206 V CA -0.845 61.318 62.300 -0.228 0.000 0.901 206 V CB 1.994 33.680 31.823 -0.228 0.000 1.003 206 V HN 0.849 nan 8.190 nan 0.000 0.425 207 N N 1.933 120.616 118.700 -0.029 0.000 2.516 207 N HA 0.264 5.004 4.740 0.001 0.000 0.268 207 N C -1.018 174.558 175.510 0.111 0.000 1.096 207 N CA -0.516 52.602 53.050 0.113 0.000 0.954 207 N CB 1.673 40.238 38.487 0.130 0.000 1.676 207 N HN 0.782 nan 8.380 nan 0.000 0.490 208 D N 1.961 122.435 120.400 0.124 0.000 2.983 208 D HA -0.184 4.456 4.640 0.001 0.000 0.225 208 D C 0.660 176.988 176.300 0.047 0.000 1.174 208 D CA 1.679 55.728 54.000 0.081 0.000 0.831 208 D CB -1.147 39.697 40.800 0.074 0.000 1.104 208 D HN 1.071 nan 8.370 nan 0.000 0.421 209 G N -0.022 108.791 108.800 0.022 0.000 2.147 209 G HA2 -0.332 3.629 3.960 0.001 0.000 0.244 209 G HA3 -0.332 3.629 3.960 0.001 0.000 0.244 209 G C 0.084 174.979 174.900 -0.008 0.000 1.005 209 G CA 0.728 45.818 45.100 -0.018 0.000 0.713 209 G HN 0.422 nan 8.290 nan 0.000 0.515 210 K N -0.571 119.839 120.400 0.017 0.000 2.345 210 K HA 0.617 4.938 4.320 0.001 0.000 0.255 210 K C -0.771 175.863 176.600 0.057 0.000 0.934 210 K CA -1.055 55.255 56.287 0.038 0.000 0.801 210 K CB 2.372 34.913 32.500 0.067 0.000 1.137 210 K HN 0.091 nan 8.250 nan 0.000 0.424 211 L N 1.940 123.195 121.223 0.053 0.000 2.276 211 L HA 0.324 4.664 4.340 0.001 0.000 0.286 211 L C -0.664 176.309 176.870 0.172 0.000 1.061 211 L CA 0.433 55.333 54.840 0.101 0.000 0.807 211 L CB 1.388 43.481 42.059 0.056 0.000 1.177 211 L HN 0.520 nan 8.230 nan 0.000 0.429 212 S N 4.939 120.796 115.700 0.261 0.000 2.689 212 S HA 0.788 5.259 4.470 0.001 0.000 0.306 212 S C -1.157 173.621 174.600 0.297 0.000 1.104 212 S CA -0.655 57.697 58.200 0.254 0.000 0.973 212 S CB 1.794 65.134 63.200 0.235 0.000 1.121 212 S HN 0.678 nan 8.310 nan 0.000 0.523 213 L N 1.842 123.204 121.223 0.232 0.000 2.493 213 L HA 0.507 4.848 4.340 0.001 0.000 0.265 213 L C -1.368 175.558 176.870 0.093 0.000 0.954 213 L CA -0.318 54.616 54.840 0.156 0.000 0.844 213 L CB 1.932 44.091 42.059 0.168 0.000 1.302 213 L HN 0.727 nan 8.230 nan 0.000 0.405 214 Q N 4.664 124.465 119.800 0.001 0.000 2.337 214 Q HA 0.551 4.891 4.340 0.001 0.000 0.266 214 Q C -2.035 173.935 176.000 -0.050 0.000 1.023 214 Q CA -0.678 55.079 55.803 -0.077 0.000 0.829 214 Q CB 2.270 30.962 28.738 -0.076 0.000 1.306 214 Q HN 0.715 nan 8.270 nan 0.000 0.449 215 L N 5.057 126.194 121.223 -0.144 0.000 2.341 215 L HA 0.452 4.792 4.340 0.001 0.000 0.278 215 L C -1.790 175.027 176.870 -0.088 0.000 1.005 215 L CA -0.820 53.930 54.840 -0.149 0.000 0.818 215 L CB 1.363 43.164 42.059 -0.429 0.000 1.259 215 L HN 0.865 nan 8.230 nan 0.000 0.418 216 Y N 4.640 124.896 120.300 -0.072 0.000 2.385 216 Y HA 0.284 4.834 4.550 0.001 0.000 0.341 216 Y C -0.135 175.775 175.900 0.017 0.000 0.965 216 Y CA -0.201 57.872 58.100 -0.046 0.000 1.180 216 Y CB 0.965 39.407 38.460 -0.031 0.000 1.139 216 Y HN 0.596 nan 8.280 nan 0.000 0.502 217 Q N 6.560 126.170 119.800 -0.316 0.000 2.347 217 Q HA 0.248 4.589 4.340 0.001 0.000 0.262 217 Q C 0.877 176.772 176.000 -0.174 0.000 0.980 217 Q CA -0.685 55.081 55.803 -0.063 0.000 0.867 217 Q CB 0.897 29.695 28.738 0.099 0.000 1.242 217 Q HN 0.968 nan 8.270 nan 0.000 0.453 218 R N 1.414 121.927 120.500 0.022 0.000 2.148 218 R HA 0.068 4.408 4.340 0.001 0.000 0.227 218 R C 0.363 176.770 176.300 0.177 0.000 1.103 218 R CA 0.711 56.873 56.100 0.103 0.000 0.983 218 R CB 0.255 30.655 30.300 0.166 0.000 0.874 218 R HN 0.294 nan 8.270 nan 0.000 0.451 219 S N -0.715 115.111 115.700 0.211 0.000 2.536 219 S HA 0.716 5.187 4.470 0.001 0.000 0.271 219 S C -1.775 172.997 174.600 0.286 0.000 1.134 219 S CA -0.277 58.094 58.200 0.285 0.000 0.897 219 S CB 2.070 65.447 63.200 0.295 0.000 1.094 219 S HN 0.460 nan 8.310 nan 0.000 0.473 220 A N 2.660 125.615 122.820 0.224 0.000 2.547 220 A HA 0.609 4.929 4.320 0.001 0.000 0.297 220 A C -1.700 175.669 177.584 -0.358 0.000 1.056 220 A CA -0.601 51.499 52.037 0.106 0.000 0.688 220 A CB 1.668 20.875 19.000 0.343 0.000 1.282 220 A HN 0.713 nan 8.150 nan 0.000 0.400 221 D N 3.161 123.478 120.400 -0.138 0.000 2.428 221 D HA 0.257 4.897 4.640 0.001 0.000 0.221 221 D C 1.082 177.415 176.300 0.056 0.000 1.123 221 D CA -0.484 53.438 54.000 -0.130 0.000 0.869 221 D CB 0.473 41.401 40.800 0.213 0.000 1.032 221 D HN 0.323 nan 8.370 nan 0.000 0.506 222 I N 3.621 124.178 120.570 -0.020 0.000 2.151 222 I HA -0.270 3.900 4.170 0.001 0.000 0.243 222 I C 1.960 178.285 176.117 0.347 0.000 1.080 222 I CA 1.062 62.420 61.300 0.097 0.000 1.339 222 I CB -1.043 36.934 38.000 -0.038 0.000 1.039 222 I HN 0.402 nan 8.210 nan 0.000 0.409 223 F N 1.343 121.423 119.950 0.217 0.000 2.053 223 F HA -0.092 4.435 4.527 0.001 0.000 0.292 223 F C 2.407 178.326 175.800 0.198 0.000 1.125 223 F CA 1.607 59.746 58.000 0.232 0.000 1.193 223 F CB -0.378 38.741 39.000 0.199 0.000 0.996 223 F HN -0.149 nan 8.300 nan 0.000 0.470 224 L N -1.058 120.268 121.223 0.171 0.000 2.127 224 L HA 0.088 4.428 4.340 0.001 0.000 0.203 224 L C 2.601 179.611 176.870 0.234 0.000 1.080 224 L CA 1.072 55.965 54.840 0.088 0.000 0.768 224 L CB -1.419 40.764 42.059 0.206 0.000 0.924 224 L HN 0.302 nan 8.230 nan 0.000 0.444 225 G N -0.167 108.795 108.800 0.270 0.000 2.417 225 G HA2 -0.117 3.843 3.960 0.001 0.000 0.212 225 G HA3 -0.117 3.843 3.960 0.001 0.000 0.212 225 G C 1.584 176.706 174.900 0.370 0.000 1.187 225 G CA 0.573 45.867 45.100 0.324 0.000 0.804 225 G HN 0.077 nan 8.290 nan 0.000 0.534 226 V N 2.342 122.454 119.914 0.330 0.000 2.317 226 V HA -0.165 3.955 4.120 0.001 0.000 0.251 226 V C 0.295 176.503 176.094 0.190 0.000 1.065 226 V CA 2.417 64.938 62.300 0.369 0.000 1.049 226 V CB -1.244 30.836 31.823 0.428 0.000 0.651 226 V HN 0.296 nan 8.190 nan 0.000 0.450 227 P HA -0.139 nan 4.420 nan 0.000 0.216 227 P C 1.516 178.709 177.300 -0.179 0.000 1.150 227 P CA 1.593 64.524 63.100 -0.281 0.000 0.837 227 P CB -0.088 31.364 31.700 -0.415 0.000 0.786 228 F N -0.281 119.669 119.950 0.001 0.000 2.094 228 F HA -0.068 4.459 4.527 0.001 0.000 0.291 228 F C 2.183 178.027 175.800 0.073 0.000 1.109 228 F CA 1.434 59.459 58.000 0.041 0.000 1.221 228 F CB -1.448 37.597 39.000 0.074 0.000 1.014 228 F HN -0.118 nan 8.300 nan 0.000 0.473 229 N N 0.637 119.569 118.700 0.387 0.000 2.096 229 N HA -0.259 4.481 4.740 0.001 0.000 0.195 229 N C 1.860 177.483 175.510 0.189 0.000 1.017 229 N CA 1.683 54.928 53.050 0.325 0.000 0.870 229 N CB -0.385 38.404 38.487 0.503 0.000 1.024 229 N HN 0.240 nan 8.380 nan 0.000 0.434 230 I N 0.916 121.583 120.570 0.161 0.000 2.252 230 I HA -0.218 3.952 4.170 0.001 0.000 0.245 230 I C 2.527 178.434 176.117 -0.349 0.000 1.102 230 I CA 0.855 62.134 61.300 -0.034 0.000 1.385 230 I CB -0.375 37.582 38.000 -0.071 0.000 1.064 230 I HN 0.177 nan 8.210 nan 0.000 0.414 231 A N -0.018 122.671 122.820 -0.218 0.000 1.930 231 A HA -0.145 4.176 4.320 0.001 0.000 0.217 231 A C 2.479 180.060 177.584 -0.005 0.000 1.175 231 A CA 1.802 53.744 52.037 -0.158 0.000 0.627 231 A CB -0.572 18.484 19.000 0.094 0.000 0.815 231 A HN 0.353 nan 8.150 nan 0.000 0.443 232 S N -1.117 114.563 115.700 -0.034 0.000 2.353 232 S HA -0.167 4.304 4.470 0.001 0.000 0.222 232 S C 1.810 176.176 174.600 -0.390 0.000 1.035 232 S CA 1.772 59.884 58.200 -0.148 0.000 1.025 232 S CB -0.551 62.555 63.200 -0.156 0.000 0.902 232 S HN 0.694 nan 8.310 nan 0.000 0.440 233 Y N 1.271 121.318 120.300 -0.422 0.000 2.337 233 Y HA 0.152 4.702 4.550 0.001 0.000 0.293 233 Y C 2.515 177.986 175.900 -0.716 0.000 1.123 233 Y CA 0.396 58.123 58.100 -0.623 0.000 1.201 233 Y CB -0.622 37.375 38.460 -0.772 0.000 1.011 233 Y HN 0.261 nan 8.280 nan 0.000 0.545 234 A N -0.390 121.987 122.820 -0.739 0.000 2.015 234 A HA -0.132 4.188 4.320 0.001 0.000 0.219 234 A C 2.104 179.765 177.584 0.128 0.000 1.163 234 A CA 1.348 53.115 52.037 -0.451 0.000 0.646 234 A CB -0.796 17.789 19.000 -0.693 0.000 0.806 234 A HN 0.423 nan 8.150 nan 0.000 0.448 235 L N -0.927 120.407 121.223 0.185 0.000 2.095 235 L HA 0.011 4.351 4.340 0.001 0.000 0.204 235 L C 2.173 179.125 176.870 0.137 0.000 1.080 235 L CA 1.675 56.699 54.840 0.307 0.000 0.759 235 L CB -0.527 41.681 42.059 0.249 0.000 0.914 235 L HN 0.330 nan 8.230 nan 0.000 0.439 236 L N -0.897 120.315 121.223 -0.018 0.000 2.083 236 L HA -0.169 4.171 4.340 0.001 0.000 0.209 236 L C 2.230 179.148 176.870 0.080 0.000 1.083 236 L CA 2.327 57.152 54.840 -0.026 0.000 0.752 236 L CB -1.039 40.904 42.059 -0.193 0.000 0.899 236 L HN 0.321 nan 8.230 nan 0.000 0.433 237 T N -1.355 113.261 114.554 0.103 0.000 2.746 237 T HA -0.183 4.167 4.350 0.001 0.000 0.267 237 T C 1.769 176.528 174.700 0.099 0.000 1.039 237 T CA 1.602 63.797 62.100 0.158 0.000 1.142 237 T CB -0.445 68.496 68.868 0.121 0.000 0.866 237 T HN 0.501 nan 8.240 nan 0.000 0.444 238 H N 0.761 119.888 119.070 0.096 0.000 2.326 238 H HA 0.074 4.630 4.556 0.001 0.000 0.301 238 H C 2.425 177.775 175.328 0.038 0.000 1.081 238 H CA 1.125 57.227 56.048 0.089 0.000 1.334 238 H CB -0.346 29.480 29.762 0.107 0.000 1.385 238 H HN 0.275 nan 8.280 nan 0.000 0.504 239 L N 0.157 121.442 121.223 0.103 0.000 2.012 239 L HA -0.173 4.167 4.340 0.001 0.000 0.210 239 L C 2.738 179.547 176.870 -0.101 0.000 1.073 239 L CA 0.915 55.703 54.840 -0.086 0.000 0.748 239 L CB -0.523 41.440 42.059 -0.161 0.000 0.891 239 L HN 0.074 nan 8.230 nan 0.000 0.431 240 V N 0.100 119.970 119.914 -0.073 0.000 2.407 240 V HA -0.260 3.861 4.120 0.001 0.000 0.248 240 V C 2.688 178.701 176.094 -0.135 0.000 1.055 240 V CA 1.760 63.965 62.300 -0.159 0.000 1.049 240 V CB -0.777 30.924 31.823 -0.203 0.000 0.662 240 V HN 0.484 nan 8.190 nan 0.000 0.455 241 A N -0.886 121.906 122.820 -0.047 0.000 2.014 241 A HA -0.230 4.090 4.320 0.001 0.000 0.218 241 A C 2.042 179.625 177.584 -0.002 0.000 1.163 241 A CA 1.861 53.875 52.037 -0.038 0.000 0.652 241 A CB -0.709 18.282 19.000 -0.015 0.000 0.808 241 A HN 0.739 nan 8.150 nan 0.000 0.449 242 H N -0.065 118.974 119.070 -0.052 0.000 2.299 242 H HA -0.127 4.429 4.556 0.001 0.000 0.302 242 H C 2.031 177.338 175.328 -0.035 0.000 1.078 242 H CA 2.066 58.108 56.048 -0.010 0.000 1.323 242 H CB -0.099 29.650 29.762 -0.021 0.000 1.381 242 H HN 0.521 nan 8.280 nan 0.000 0.498 243 E N -0.259 119.931 120.200 -0.016 0.000 2.118 243 E HA -0.151 4.199 4.350 0.001 0.000 0.195 243 E C 1.465 177.969 176.600 -0.160 0.000 0.992 243 E CA 1.723 58.059 56.400 -0.105 0.000 0.804 243 E CB -0.449 29.132 29.700 -0.198 0.000 0.741 243 E HN 0.567 nan 8.360 nan 0.000 0.458 244 C N 0.128 119.328 119.300 -0.167 0.000 2.626 244 C HA 0.446 4.906 4.460 0.001 0.000 0.266 244 C C 1.513 176.402 174.990 -0.167 0.000 1.317 244 C CA 0.169 59.081 59.018 -0.176 0.000 1.716 244 C CB -1.098 26.528 27.740 -0.190 0.000 1.819 244 C HN 0.696 nan 8.230 nan 0.000 0.578 245 G N 1.207 109.903 108.800 -0.174 0.000 2.225 245 G HA2 -0.259 3.701 3.960 0.001 0.000 0.267 245 G HA3 -0.259 3.701 3.960 0.001 0.000 0.267 245 G C -0.099 174.733 174.900 -0.112 0.000 1.024 245 G CA 0.295 45.297 45.100 -0.163 0.000 0.784 245 G HN 0.559 nan 8.290 nan 0.000 0.507 246 L N -0.824 120.343 121.223 -0.093 0.000 2.376 246 L HA 0.656 4.996 4.340 0.001 0.000 0.267 246 L C 0.724 177.576 176.870 -0.031 0.000 1.035 246 L CA -1.190 53.610 54.840 -0.068 0.000 0.800 246 L CB 0.803 42.815 42.059 -0.079 0.000 1.290 246 L HN 0.008 nan 8.230 nan 0.000 0.462 247 E N 0.108 120.299 120.200 -0.015 0.000 2.283 247 E HA 0.299 4.649 4.350 0.001 0.000 0.267 247 E C -1.034 175.567 176.600 0.002 0.000 1.045 247 E CA -0.546 55.858 56.400 0.007 0.000 0.884 247 E CB 2.411 32.122 29.700 0.019 0.000 1.106 247 E HN 0.136 nan 8.360 nan 0.000 0.408 248 V N 1.386 121.295 119.914 -0.009 0.000 2.607 248 V HA 0.408 4.528 4.120 0.001 0.000 0.289 248 V C 0.709 176.809 176.094 0.010 0.000 1.053 248 V CA 0.495 62.763 62.300 -0.053 0.000 0.996 248 V CB 1.429 33.115 31.823 -0.227 0.000 0.995 248 V HN 0.818 nan 8.190 nan 0.000 0.476 249 G N 4.434 113.259 108.800 0.042 0.000 3.157 249 G HA2 0.396 4.356 3.960 0.001 0.000 0.206 249 G HA3 0.396 4.356 3.960 0.001 0.000 0.206 249 G C -0.254 174.712 174.900 0.110 0.000 1.903 249 G CA -0.205 44.947 45.100 0.087 0.000 0.771 249 G HN 0.607 nan 8.290 nan 0.000 0.750 250 E N -0.810 119.472 120.200 0.136 0.000 2.244 250 E HA 0.486 4.836 4.350 0.001 0.000 0.266 250 E C -1.875 174.865 176.600 0.233 0.000 0.914 250 E CA -0.733 55.766 56.400 0.165 0.000 0.794 250 E CB 2.847 32.607 29.700 0.099 0.000 1.210 250 E HN 0.174 nan 8.360 nan 0.000 0.414 251 F N 2.761 122.794 119.950 0.139 0.000 2.382 251 F HA 0.429 4.957 4.527 0.001 0.000 0.361 251 F C -1.383 174.528 175.800 0.185 0.000 1.109 251 F CA -0.981 57.102 58.000 0.137 0.000 1.031 251 F CB 0.256 39.332 39.000 0.126 0.000 1.234 251 F HN 0.255 nan 8.300 nan 0.000 0.445 252 I N 6.115 126.428 120.570 -0.429 0.000 2.315 252 I HA 0.226 4.396 4.170 0.001 0.000 0.291 252 I C -0.381 175.303 176.117 -0.722 0.000 1.006 252 I CA -0.159 60.880 61.300 -0.435 0.000 1.265 252 I CB 0.967 38.830 38.000 -0.228 0.000 1.387 252 I HN 0.584 nan 8.210 nan 0.000 0.475 253 H N 4.737 123.367 119.070 -0.733 0.000 2.595 253 H HA 0.466 5.022 4.556 0.001 0.000 0.313 253 H C -0.900 174.115 175.328 -0.521 0.000 1.023 253 H CA -0.544 55.088 56.048 -0.694 0.000 1.218 253 H CB 0.781 30.256 29.762 -0.478 0.000 1.403 253 H HN 0.569 nan 8.280 nan 0.000 0.477 254 T N 5.980 120.371 114.554 -0.272 0.000 2.794 254 T HA 0.250 4.600 4.350 0.001 0.000 0.280 254 T C -0.747 173.635 174.700 -0.530 0.000 0.987 254 T CA -0.373 61.550 62.100 -0.295 0.000 0.993 254 T CB 0.333 69.120 68.868 -0.135 0.000 0.939 254 T HN 0.284 nan 8.240 nan 0.000 0.449 255 F N 0.836 120.646 119.950 -0.234 0.000 2.492 255 F HA 0.617 5.145 4.527 0.000 0.000 0.327 255 F C 1.229 176.793 175.800 -0.394 0.000 1.079 255 F CA -0.701 57.129 58.000 -0.284 0.000 0.967 255 F CB 1.558 40.465 39.000 -0.155 0.000 1.169 255 F HN 0.688 nan 8.300 nan 0.000 0.472 256 G N 0.419 109.116 108.800 -0.172 0.000 2.618 256 G HA2 -0.016 3.945 3.960 0.001 0.000 0.222 256 G HA3 -0.016 3.945 3.960 0.001 0.000 0.222 256 G C -0.721 174.291 174.900 0.187 0.000 1.520 256 G CA 0.076 45.100 45.100 -0.126 0.000 0.930 256 G HN 0.578 nan 8.290 nan 0.000 0.547 257 D N 0.889 121.494 120.400 0.342 0.000 2.467 257 D HA 0.553 5.194 4.640 0.001 0.000 0.220 257 D C 0.104 176.560 176.300 0.260 0.000 1.103 257 D CA -0.406 53.805 54.000 0.352 0.000 0.886 257 D CB 0.753 41.734 40.800 0.301 0.000 1.025 257 D HN 0.338 nan 8.370 nan 0.000 0.514 258 A N 4.493 127.367 122.820 0.089 0.000 2.328 258 A HA 0.558 4.878 4.320 0.001 0.000 0.284 258 A C -0.451 177.101 177.584 -0.053 0.000 1.160 258 A CA -0.457 51.490 52.037 -0.150 0.000 0.818 258 A CB 0.376 19.053 19.000 -0.539 0.000 1.087 258 A HN 0.780 nan 8.150 nan 0.000 0.504 259 H N 0.581 119.556 119.070 -0.158 0.000 3.016 259 H HA 0.651 5.207 4.556 0.001 0.000 0.362 259 H C -2.141 173.096 175.328 -0.152 0.000 1.233 259 H CA -1.161 54.780 56.048 -0.177 0.000 1.124 259 H CB 1.114 30.726 29.762 -0.250 0.000 1.850 259 H HN 0.482 nan 8.280 nan 0.000 0.549 260 L N 2.400 123.612 121.223 -0.018 0.000 2.333 260 L HA 0.297 4.637 4.340 0.001 0.000 0.280 260 L C -0.939 175.907 176.870 -0.040 0.000 1.004 260 L CA -0.973 53.867 54.840 -0.001 0.000 0.820 260 L CB 1.317 43.365 42.059 -0.019 0.000 1.247 260 L HN 0.512 nan 8.230 nan 0.000 0.416 261 Y N 2.005 122.298 120.300 -0.011 0.000 2.359 261 Y HA 0.006 4.556 4.550 0.001 0.000 0.330 261 Y C 1.425 177.223 175.900 -0.170 0.000 1.143 261 Y CA -0.131 57.892 58.100 -0.128 0.000 1.318 261 Y CB 1.263 39.540 38.460 -0.305 0.000 1.234 261 Y HN 0.464 nan 8.280 nan 0.000 0.522 262 V N 0.280 120.242 119.914 0.079 0.000 2.527 262 V HA -0.362 3.758 4.120 0.001 0.000 0.255 262 V C 1.148 177.243 176.094 0.001 0.000 1.081 262 V CA 2.254 64.587 62.300 0.055 0.000 1.092 262 V CB -0.893 31.039 31.823 0.181 0.000 0.673 262 V HN 0.907 nan 8.190 nan 0.000 0.470 263 N N -0.796 117.890 118.700 -0.024 0.000 2.434 263 N HA -0.010 4.730 4.740 0.001 0.000 0.196 263 N C 1.079 176.663 175.510 0.123 0.000 1.183 263 N CA 0.801 53.860 53.050 0.014 0.000 0.849 263 N CB -0.889 37.617 38.487 0.031 0.000 0.992 263 N HN 0.779 nan 8.380 nan 0.000 0.460 264 H N -0.880 118.153 119.070 -0.061 0.000 2.923 264 H HA 0.285 4.841 4.556 0.001 0.000 0.268 264 H C 1.184 176.316 175.328 -0.326 0.000 1.148 264 H CA -0.440 55.464 56.048 -0.240 0.000 1.146 264 H CB 0.683 30.312 29.762 -0.222 0.000 1.607 264 H HN 0.081 nan 8.280 nan 0.000 0.566 265 L N 0.718 121.879 121.223 -0.103 0.000 1.970 265 L HA -0.228 4.113 4.340 0.001 0.000 0.212 265 L C 1.873 178.651 176.870 -0.154 0.000 1.071 265 L CA 1.467 56.214 54.840 -0.154 0.000 0.751 265 L CB -0.286 41.678 42.059 -0.157 0.000 0.889 265 L HN 0.369 nan 8.230 nan 0.000 0.432 266 D N -0.471 119.858 120.400 -0.118 0.000 2.149 266 D HA -0.206 4.434 4.640 0.001 0.000 0.198 266 D C 2.284 178.507 176.300 -0.127 0.000 0.990 266 D CA 1.274 55.216 54.000 -0.097 0.000 0.839 266 D CB -0.098 40.667 40.800 -0.059 0.000 0.948 266 D HN 0.381 nan 8.370 nan 0.000 0.460 267 Q N 0.167 119.832 119.800 -0.224 0.000 2.079 267 Q HA -0.069 4.272 4.340 0.001 0.000 0.200 267 Q C 2.134 177.964 176.000 -0.283 0.000 0.974 267 Q CA 0.489 56.111 55.803 -0.303 0.000 0.840 267 Q CB -0.154 28.205 28.738 -0.632 0.000 0.898 267 Q HN 0.216 nan 8.270 nan 0.000 0.430 268 I N 0.613 120.959 120.570 -0.374 0.000 2.315 268 I HA -0.225 3.945 4.170 0.001 0.000 0.248 268 I C 1.388 177.473 176.117 -0.054 0.000 1.117 268 I CA 1.489 62.711 61.300 -0.130 0.000 1.404 268 I CB -0.028 37.910 38.000 -0.105 0.000 1.071 268 I HN 0.043 nan 8.210 nan 0.000 0.419 269 K N -0.022 120.326 120.400 -0.087 0.000 2.057 269 K HA -0.201 4.119 4.320 0.001 0.000 0.207 269 K C 2.146 178.725 176.600 -0.034 0.000 1.049 269 K CA 1.365 57.616 56.287 -0.059 0.000 0.931 269 K CB -0.341 32.120 32.500 -0.065 0.000 0.714 269 K HN 0.273 nan 8.250 nan 0.000 0.440 270 E N 1.582 121.764 120.200 -0.030 0.000 2.085 270 E HA -0.274 4.076 4.350 0.001 0.000 0.194 270 E C 2.057 178.656 176.600 -0.002 0.000 0.994 270 E CA 1.498 57.893 56.400 -0.008 0.000 0.801 270 E CB 0.056 29.759 29.700 0.004 0.000 0.743 270 E HN 0.335 nan 8.360 nan 0.000 0.453 271 Q N 0.053 119.869 119.800 0.027 0.000 2.124 271 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 271 Q C 2.504 178.490 176.000 -0.024 0.000 0.977 271 Q CA 1.050 56.868 55.803 0.024 0.000 0.850 271 Q CB -0.074 28.754 28.738 0.151 0.000 0.901 271 Q HN 0.312 nan 8.270 nan 0.000 0.429 272 L N 0.769 121.988 121.223 -0.007 0.000 2.353 272 L HA -0.124 4.217 4.340 0.001 0.000 0.220 272 L C 2.228 179.078 176.870 -0.034 0.000 1.133 272 L CA 1.096 55.922 54.840 -0.023 0.000 0.798 272 L CB -0.255 41.785 42.059 -0.031 0.000 0.922 272 L HN 0.284 nan 8.230 nan 0.000 0.445 273 S N -1.376 114.302 115.700 -0.037 0.000 2.575 273 S HA 0.101 4.572 4.470 0.001 0.000 0.215 273 S C 0.869 175.444 174.600 -0.042 0.000 0.966 273 S CA -0.461 57.723 58.200 -0.026 0.000 0.911 273 S CB 0.025 63.219 63.200 -0.009 0.000 0.780 273 S HN 0.298 nan 8.310 nan 0.000 0.514 274 R N 1.306 121.732 120.500 -0.122 0.000 2.500 274 R HA 0.494 4.834 4.340 0.001 0.000 0.277 274 R C -0.701 175.504 176.300 -0.158 0.000 1.026 274 R CA -0.252 55.692 56.100 -0.260 0.000 1.058 274 R CB 0.821 30.674 30.300 -0.746 0.000 1.078 274 R HN 0.124 nan 8.270 nan 0.000 0.509 275 T N 3.868 118.398 114.554 -0.040 0.000 2.756 275 T HA 0.253 4.603 4.350 0.001 0.000 0.290 275 T C -2.210 172.548 174.700 0.096 0.000 0.985 275 T CA -1.642 60.489 62.100 0.051 0.000 0.955 275 T CB 1.190 70.121 68.868 0.106 0.000 0.930 275 T HN 0.401 nan 8.240 nan 0.000 0.451 276 P HA 0.108 nan 4.420 nan 0.000 0.265 276 P C -0.174 177.206 177.300 0.133 0.000 1.187 276 P CA -0.160 63.000 63.100 0.099 0.000 0.766 276 P CB 0.967 32.720 31.700 0.088 0.000 0.820 277 R N 3.006 123.596 120.500 0.150 0.000 2.691 277 R HA 0.484 4.825 4.340 0.001 0.000 0.259 277 R C -1.930 174.426 176.300 0.093 0.000 1.048 277 R CA -2.077 54.091 56.100 0.114 0.000 1.086 277 R CB 0.077 30.436 30.300 0.097 0.000 1.166 277 R HN 0.421 nan 8.270 nan 0.000 0.526 278 P HA -0.003 nan 4.420 nan 0.000 0.265 278 P C -0.837 176.516 177.300 0.088 0.000 1.193 278 P CA 0.071 63.215 63.100 0.074 0.000 0.765 278 P CB 0.627 32.361 31.700 0.056 0.000 0.823 279 A N 6.398 129.278 122.820 0.100 0.000 2.425 279 A HA 0.419 4.739 4.320 0.001 0.000 0.242 279 A C -1.624 176.027 177.584 0.111 0.000 1.077 279 A CA -1.033 51.075 52.037 0.118 0.000 0.781 279 A CB -1.061 18.006 19.000 0.111 0.000 1.020 279 A HN 0.474 nan 8.150 nan 0.000 0.494 280 P HA 0.292 nan 4.420 nan 0.000 0.275 280 P C -0.423 176.902 177.300 0.042 0.000 1.270 280 P CA -0.010 63.135 63.100 0.076 0.000 0.791 280 P CB 0.497 32.224 31.700 0.046 0.000 1.089 281 T N 0.360 114.899 114.554 -0.024 0.000 2.861 281 T HA 0.423 4.773 4.350 0.001 0.000 0.287 281 T C -0.261 174.341 174.700 -0.162 0.000 1.003 281 T CA -0.370 61.709 62.100 -0.035 0.000 0.977 281 T CB 1.055 69.919 68.868 -0.006 0.000 0.996 281 T HN 0.177 nan 8.240 nan 0.000 0.448 282 L N 2.531 123.624 121.223 -0.217 0.000 2.379 282 L HA 0.655 4.995 4.340 0.001 0.000 0.269 282 L C -0.285 176.471 176.870 -0.189 0.000 1.084 282 L CA -0.148 54.468 54.840 -0.374 0.000 0.802 282 L CB 1.445 43.114 42.059 -0.650 0.000 1.175 282 L HN 0.673 nan 8.230 nan 0.000 0.448 283 Q N 2.724 122.428 119.800 -0.161 0.000 2.374 283 Q HA 0.523 4.863 4.340 0.001 0.000 0.250 283 Q C -1.889 174.078 176.000 -0.055 0.000 0.918 283 Q CA -0.132 55.629 55.803 -0.069 0.000 0.778 283 Q CB 1.171 29.875 28.738 -0.055 0.000 1.328 283 Q HN 0.623 nan 8.270 nan 0.000 0.445 284 L N 1.983 123.197 121.223 -0.014 0.000 2.375 284 L HA 0.515 4.856 4.340 0.001 0.000 0.268 284 L C 0.406 177.261 176.870 -0.024 0.000 1.058 284 L CA -1.113 53.714 54.840 -0.021 0.000 0.803 284 L CB 1.062 43.076 42.059 -0.076 0.000 1.212 284 L HN 0.610 nan 8.230 nan 0.000 0.451 285 N N 3.305 121.938 118.700 -0.112 0.000 2.438 285 N HA 0.042 4.782 4.740 0.001 0.000 0.267 285 N C -1.693 173.845 175.510 0.046 0.000 1.222 285 N CA -1.231 51.748 53.050 -0.119 0.000 0.930 285 N CB 1.313 39.596 38.487 -0.339 0.000 1.083 285 N HN 0.367 nan 8.380 nan 0.000 0.476 286 P HA -0.051 nan 4.420 nan 0.000 0.219 286 P C 0.140 177.390 177.300 -0.083 0.000 1.150 286 P CA 1.005 64.172 63.100 0.111 0.000 0.814 286 P CB 0.512 32.271 31.700 0.099 0.000 0.787 287 D N -0.323 120.025 120.400 -0.088 0.000 2.355 287 D HA 0.003 4.643 4.640 0.001 0.000 0.218 287 D C 0.776 176.967 176.300 -0.182 0.000 1.004 287 D CA 0.765 54.707 54.000 -0.096 0.000 0.880 287 D CB 0.293 41.072 40.800 -0.036 0.000 0.911 287 D HN 0.283 nan 8.370 nan 0.000 0.528 288 K N 0.404 120.672 120.400 -0.220 0.000 2.323 288 K HA 0.179 4.499 4.320 0.001 0.000 0.259 288 K C 0.242 176.872 176.600 0.051 0.000 0.947 288 K CA -0.443 55.807 56.287 -0.061 0.000 0.819 288 K CB 1.208 33.667 32.500 -0.067 0.000 1.109 288 K HN -0.116 nan 8.250 nan 0.000 0.429 289 H N 0.769 120.052 119.070 0.355 0.000 3.058 289 H HA 0.027 4.584 4.556 0.001 0.000 0.258 289 H C -0.451 174.964 175.328 0.144 0.000 1.015 289 H CA -0.148 56.066 56.048 0.277 0.000 1.210 289 H CB 0.772 30.571 29.762 0.062 0.000 1.481 289 H HN 0.584 nan 8.280 nan 0.000 0.492 290 D N 2.458 123.003 120.400 0.241 0.000 2.402 290 D HA 0.015 4.655 4.640 0.001 0.000 0.235 290 D C 1.647 177.984 176.300 0.061 0.000 1.226 290 D CA -0.286 53.781 54.000 0.111 0.000 0.918 290 D CB 0.239 41.128 40.800 0.148 0.000 1.043 290 D HN 0.363 nan 8.370 nan 0.000 0.506 291 I N 0.111 120.520 120.570 -0.269 0.000 2.567 291 I HA -0.156 4.014 4.170 0.001 0.000 0.257 291 I C 1.059 177.123 176.117 -0.089 0.000 1.184 291 I CA 0.806 61.785 61.300 -0.535 0.000 1.451 291 I CB -0.330 37.258 38.000 -0.686 0.000 1.089 291 I HN 0.063 nan 8.210 nan 0.000 0.441 292 F N 1.659 121.653 119.950 0.073 0.000 2.502 292 F HA -0.010 4.517 4.527 0.001 0.000 0.298 292 F C 1.705 177.612 175.800 0.178 0.000 1.111 292 F CA 0.685 58.773 58.000 0.146 0.000 1.445 292 F CB -0.594 38.462 39.000 0.094 0.000 1.081 292 F HN 0.195 nan 8.300 nan 0.000 0.558 293 D N -1.322 119.289 120.400 0.353 0.000 2.369 293 D HA 0.008 4.648 4.640 0.001 0.000 0.211 293 D C 0.471 176.979 176.300 0.347 0.000 1.077 293 D CA 0.081 54.236 54.000 0.258 0.000 0.842 293 D CB 0.039 40.955 40.800 0.194 0.000 0.947 293 D HN -0.034 nan 8.370 nan 0.000 0.509 294 F N 1.618 121.664 119.950 0.160 0.000 2.539 294 F HA 0.175 4.702 4.527 0.001 0.000 0.340 294 F C 0.998 176.902 175.800 0.172 0.000 1.185 294 F CA -0.085 57.982 58.000 0.111 0.000 1.333 294 F CB 0.544 39.576 39.000 0.053 0.000 1.152 294 F HN -0.197 nan 8.300 nan 0.000 0.602 295 D N 0.807 121.265 120.400 0.096 0.000 2.570 295 D HA 0.275 4.915 4.640 0.001 0.000 0.244 295 D C 0.861 177.151 176.300 -0.016 0.000 1.178 295 D CA -0.482 53.578 54.000 0.100 0.000 0.881 295 D CB 1.160 42.009 40.800 0.083 0.000 1.453 295 D HN 0.215 nan 8.370 nan 0.000 0.447 296 M N 1.613 121.209 119.600 -0.007 0.000 2.758 296 M HA -0.286 4.195 4.480 0.001 0.000 0.262 296 M C 1.771 178.022 176.300 -0.082 0.000 1.052 296 M CA 2.331 57.596 55.300 -0.058 0.000 1.059 296 M CB -1.889 30.689 32.600 -0.037 0.000 1.265 296 M HN 0.710 nan 8.290 nan 0.000 0.486 297 K N -0.510 119.844 120.400 -0.078 0.000 2.442 297 K HA -0.149 4.171 4.320 0.001 0.000 0.199 297 K C 0.830 177.334 176.600 -0.159 0.000 1.044 297 K CA 1.567 57.797 56.287 -0.096 0.000 0.941 297 K CB -0.462 31.993 32.500 -0.076 0.000 0.759 297 K HN 0.411 nan 8.250 nan 0.000 0.472 298 D N 0.826 121.071 120.400 -0.258 0.000 2.349 298 D HA 0.104 4.745 4.640 0.001 0.000 0.224 298 D C 0.249 176.369 176.300 -0.301 0.000 1.029 298 D CA 0.584 54.308 54.000 -0.460 0.000 0.879 298 D CB 0.200 40.360 40.800 -1.066 0.000 0.906 298 D HN 0.326 nan 8.370 nan 0.000 0.528 299 I N 1.667 122.154 120.570 -0.139 0.000 2.478 299 I HA 0.213 4.384 4.170 0.001 0.000 0.287 299 I C -0.334 175.765 176.117 -0.031 0.000 1.042 299 I CA -0.831 60.441 61.300 -0.048 0.000 1.067 299 I CB 1.878 39.873 38.000 -0.010 0.000 1.233 299 I HN -0.300 nan 8.210 nan 0.000 0.431 300 K N 6.164 126.541 120.400 -0.038 0.000 2.468 300 K HA 0.620 4.940 4.320 0.001 0.000 0.252 300 K C -1.797 174.748 176.600 -0.092 0.000 0.932 300 K CA -0.897 55.374 56.287 -0.026 0.000 0.794 300 K CB 3.061 35.537 32.500 -0.040 0.000 1.241 300 K HN 0.408 nan 8.250 nan 0.000 0.428 301 L N 3.567 124.723 121.223 -0.111 0.000 2.289 301 L HA 0.450 4.791 4.340 0.001 0.000 0.285 301 L C -1.114 175.668 176.870 -0.147 0.000 1.049 301 L CA -0.529 54.138 54.840 -0.289 0.000 0.804 301 L CB 0.880 42.602 42.059 -0.562 0.000 1.195 301 L HN 0.657 nan 8.230 nan 0.000 0.428 302 L N 4.880 126.027 121.223 -0.127 0.000 2.342 302 L HA 0.548 4.888 4.340 0.001 0.000 0.271 302 L C 0.127 176.989 176.870 -0.014 0.000 1.008 302 L CA -1.118 53.692 54.840 -0.050 0.000 0.818 302 L CB 1.433 43.469 42.059 -0.039 0.000 1.296 302 L HN 0.647 nan 8.230 nan 0.000 0.427 303 N N 0.582 119.291 118.700 0.014 0.000 2.740 303 N HA -0.280 4.461 4.740 0.001 0.000 0.248 303 N C -0.943 174.617 175.510 0.083 0.000 1.062 303 N CA 0.745 53.815 53.050 0.033 0.000 0.704 303 N CB -1.450 37.052 38.487 0.025 0.000 0.968 303 N HN 0.571 nan 8.380 nan 0.000 0.547 304 Y N 1.576 121.840 120.300 -0.061 0.000 2.425 304 Y HA 0.400 4.951 4.550 0.001 0.000 0.347 304 Y C -0.154 175.726 175.900 -0.034 0.000 0.976 304 Y CA -1.429 56.636 58.100 -0.058 0.000 1.190 304 Y CB 0.717 39.119 38.460 -0.096 0.000 1.136 304 Y HN 0.045 nan 8.280 nan 0.000 0.517 305 D N 9.159 129.371 120.400 -0.313 0.000 2.441 305 D HA 0.312 4.953 4.640 0.001 0.000 0.287 305 D C -2.980 173.088 176.300 -0.386 0.000 1.198 305 D CA -1.965 51.845 54.000 -0.318 0.000 0.894 305 D CB 0.910 41.622 40.800 -0.147 0.000 1.070 305 D HN 0.290 nan 8.370 nan 0.000 0.499 306 P HA 0.214 nan 4.420 nan 0.000 0.278 306 P C -0.381 176.847 177.300 -0.119 0.000 1.266 306 P CA -0.450 62.429 63.100 -0.369 0.000 0.807 306 P CB 1.101 32.443 31.700 -0.597 0.000 1.094 307 Y N 0.318 120.542 120.300 -0.126 0.000 2.260 307 Y HA 0.215 4.766 4.550 0.001 0.000 0.339 307 Y C -1.241 174.627 175.900 -0.053 0.000 1.317 307 Y CA -1.608 56.454 58.100 -0.064 0.000 1.514 307 Y CB -0.757 37.691 38.460 -0.021 0.000 1.382 307 Y HN 0.305 nan 8.280 nan 0.000 0.581 308 P HA 0.093 nan 4.420 nan 0.000 0.269 308 P C -1.054 176.302 177.300 0.093 0.000 1.215 308 P CA -0.231 62.917 63.100 0.080 0.000 0.780 308 P CB 0.452 32.193 31.700 0.068 0.000 0.898 309 A N 3.186 126.046 122.820 0.066 0.000 2.466 309 A HA 0.271 4.591 4.320 0.001 0.000 0.238 309 A C 0.381 178.014 177.584 0.081 0.000 1.074 309 A CA 0.002 52.078 52.037 0.063 0.000 0.774 309 A CB -0.505 18.528 19.000 0.055 0.000 1.015 309 A HN 0.489 nan 8.150 nan 0.000 0.498 310 I N 1.255 121.881 120.570 0.094 0.000 2.406 310 I HA 0.291 4.461 4.170 0.001 0.000 0.290 310 I C 0.029 176.245 176.117 0.166 0.000 0.999 310 I CA -0.813 60.577 61.300 0.151 0.000 1.124 310 I CB 1.896 40.053 38.000 0.261 0.000 1.289 310 I HN 0.658 nan 8.210 nan 0.000 0.441 311 K N 5.475 125.960 120.400 0.141 0.000 2.174 311 K HA 0.811 5.131 4.320 0.001 0.000 0.275 311 K C -1.053 175.636 176.600 0.149 0.000 1.015 311 K CA -0.197 56.168 56.287 0.129 0.000 0.933 311 K CB 1.464 34.017 32.500 0.089 0.000 1.025 311 K HN 0.729 nan 8.250 nan 0.000 0.463 312 A N 4.414 127.323 122.820 0.147 0.000 2.589 312 A HA 0.613 4.934 4.320 0.001 0.000 0.296 312 A C -2.819 174.840 177.584 0.125 0.000 1.062 312 A CA -1.382 50.718 52.037 0.104 0.000 0.686 312 A CB 0.984 20.010 19.000 0.045 0.000 1.282 312 A HN 0.647 nan 8.150 nan 0.000 0.404 313 P HA 0.510 nan 4.420 nan 0.000 0.276 313 P C -0.294 177.175 177.300 0.282 0.000 1.261 313 P CA -0.413 62.803 63.100 0.194 0.000 0.800 313 P CB 0.630 32.429 31.700 0.166 0.000 1.066 314 V N -0.079 119.932 119.914 0.161 0.000 3.262 314 V HA 0.587 4.707 4.120 0.001 0.000 0.313 314 V C 0.356 176.434 176.094 -0.027 0.000 1.070 314 V CA -0.605 61.757 62.300 0.104 0.000 1.049 314 V CB 1.051 32.905 31.823 0.052 0.000 1.157 314 V HN 0.672 nan 8.190 nan 0.000 0.454 315 A N 1.607 124.301 122.820 -0.210 0.000 2.288 315 A HA 0.804 5.124 4.320 0.001 0.000 0.320 315 A C -0.756 176.701 177.584 -0.211 0.000 1.217 315 A CA -0.317 51.469 52.037 -0.418 0.000 0.840 315 A CB 0.915 19.145 19.000 -1.284 0.000 1.179 315 A HN 0.648 nan 8.150 nan 0.000 0.504 316 V N 0.000 119.860 119.914 -0.090 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 316 V CB 0.000 31.829 31.823 0.010 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556