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 1bo1_1_B DATA FIRST_RESID 36 DATA SEQUENCE FRASEPILSV LMWGVNHTIN ELSNVPVPVM LMPDDFKAYS KIKVDNHLFN DATA SEQUENCE KENLPSRFKF KEYCPMVFRN LRERFGIDDQ DYQNSVTRSA PINSDSQGRC DATA SEQUENCE GTRFLTTYDR RFVIKTVSSE DVAEMHNILK KYHQFIVECH GNTLLPQFLG DATA SEQUENCE MYRLTVDGVE TYMVVTRNVF SHRLTVHRKY DLKGSTVARE ASDKEKAKDL DATA SEQUENCE PTFKDNDFLN EGQKLHVGEE SKKNFLEKLK RDVEFLAQLK IMDYSLLVGI DATA SEQUENCE HDVDRAEQEE MEVEERAEXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXDPS VDVYAMKSHE SSPKKEVYFM AIIDILTXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XTVNPEQYSK RFNEFMSNIL T 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 36 F HA 0.000 nan 4.527 nan 0.000 0.279 36 F C 0.000 175.772 175.800 -0.046 0.000 0.967 36 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 36 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 37 R N 0.574 121.175 120.500 0.169 0.000 3.234 37 R HA 0.896 5.236 4.340 -0.000 0.000 0.223 37 R C -0.103 176.211 176.300 0.024 0.000 1.644 37 R CA -0.658 55.475 56.100 0.056 0.000 1.009 37 R CB 0.272 30.580 30.300 0.013 0.000 1.959 37 R HN 0.742 nan 8.270 nan 0.000 0.534 38 A N -0.128 122.687 122.820 -0.008 0.000 2.717 38 A HA 0.379 4.699 4.320 -0.000 0.000 0.262 38 A C 1.266 178.836 177.584 -0.024 0.000 1.483 38 A CA 0.403 52.432 52.037 -0.014 0.000 0.889 38 A CB -0.150 18.842 19.000 -0.013 0.000 1.604 38 A HN 0.711 nan 8.150 nan 0.000 0.523 39 S N -0.685 115.003 115.700 -0.019 0.000 2.303 39 S HA 0.039 4.509 4.470 -0.000 0.000 0.207 39 S C 0.491 175.076 174.600 -0.025 0.000 1.025 39 S CA 0.620 58.807 58.200 -0.021 0.000 0.953 39 S CB -0.913 62.280 63.200 -0.011 0.000 0.932 39 S HN 0.657 nan 8.310 nan 0.000 0.472 40 E N 2.908 123.096 120.200 -0.020 0.000 2.384 40 E HA 0.126 4.476 4.350 -0.000 0.000 0.266 40 E C -1.930 174.645 176.600 -0.042 0.000 1.012 40 E CA -1.563 54.823 56.400 -0.023 0.000 0.901 40 E CB 0.485 30.177 29.700 -0.012 0.000 0.967 40 E HN 0.274 nan 8.360 nan 0.000 0.435 41 P HA -0.148 nan 4.420 nan 0.000 0.221 41 P C 1.168 178.403 177.300 -0.109 0.000 1.145 41 P CA 0.889 63.939 63.100 -0.083 0.000 0.795 41 P CB 0.189 31.850 31.700 -0.065 0.000 0.775 42 I N -1.127 119.402 120.570 -0.068 0.000 2.353 42 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 42 I C 1.724 177.807 176.117 -0.056 0.000 1.119 42 I CA 1.070 62.335 61.300 -0.058 0.000 1.417 42 I CB -0.122 37.866 38.000 -0.020 0.000 1.078 42 I HN -0.140 nan 8.210 nan 0.000 0.421 43 L N -0.042 121.155 121.223 -0.043 0.000 2.201 43 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 43 L C 2.437 179.270 176.870 -0.062 0.000 1.105 43 L CA 0.953 55.773 54.840 -0.034 0.000 0.775 43 L CB -0.547 41.504 42.059 -0.014 0.000 0.913 43 L HN 0.218 nan 8.230 nan 0.000 0.440 44 S N -0.681 114.961 115.700 -0.097 0.000 2.425 44 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 44 S C 1.957 176.430 174.600 -0.211 0.000 1.024 44 S CA 0.519 58.643 58.200 -0.126 0.000 0.951 44 S CB 0.174 63.291 63.200 -0.139 0.000 0.796 44 S HN 0.146 nan 8.310 nan 0.000 0.498 45 V N 1.953 121.686 119.914 -0.301 0.000 2.809 45 V HA -0.039 4.081 4.120 -0.000 0.000 0.256 45 V C 2.082 178.057 176.094 -0.200 0.000 1.080 45 V CA 0.960 62.989 62.300 -0.451 0.000 1.102 45 V CB -0.462 31.072 31.823 -0.482 0.000 0.705 45 V HN 0.343 nan 8.190 nan 0.000 0.475 46 L N -0.063 121.103 121.223 -0.095 0.000 2.007 46 L HA -0.089 4.250 4.340 -0.000 0.000 0.205 46 L C 2.283 179.029 176.870 -0.206 0.000 1.073 46 L CA 2.073 56.876 54.840 -0.061 0.000 0.744 46 L CB -0.562 41.486 42.059 -0.019 0.000 0.898 46 L HN 0.215 nan 8.230 nan 0.000 0.435 47 M N -2.016 117.503 119.600 -0.135 0.000 2.149 47 M HA -0.264 4.216 4.480 -0.000 0.000 0.261 47 M C 2.196 178.406 176.300 -0.150 0.000 1.064 47 M CA 2.422 57.644 55.300 -0.131 0.000 1.102 47 M CB -0.801 31.758 32.600 -0.068 0.000 1.369 47 M HN 0.514 nan 8.290 nan 0.000 0.408 48 W N 0.836 121.929 121.300 -0.346 0.000 2.388 48 W HA -0.047 4.613 4.660 -0.000 0.000 0.294 48 W C 2.185 178.423 176.519 -0.468 0.000 1.212 48 W CA 1.563 58.709 57.345 -0.332 0.000 1.271 48 W CB -0.324 28.927 29.460 -0.347 0.000 1.126 48 W HN 0.150 nan 8.180 nan 0.000 0.535 49 G N -0.161 108.352 108.800 -0.478 0.000 2.394 49 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.214 49 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.214 49 G C 1.283 175.684 174.900 -0.832 0.000 1.176 49 G CA 1.301 45.501 45.100 -1.499 0.000 0.786 49 G HN 0.172 nan 8.290 nan 0.000 0.533 50 V N 1.452 121.029 119.914 -0.561 0.000 2.759 50 V HA -0.152 3.968 4.120 -0.000 0.000 0.256 50 V C 2.499 178.477 176.094 -0.194 0.000 1.080 50 V CA 1.619 63.763 62.300 -0.260 0.000 1.101 50 V CB -0.295 31.352 31.823 -0.293 0.000 0.698 50 V HN 0.481 nan 8.190 nan 0.000 0.477 51 N N 0.101 118.627 118.700 -0.290 0.000 2.173 51 N HA -0.192 4.548 4.740 -0.000 0.000 0.184 51 N C 2.012 177.341 175.510 -0.302 0.000 1.025 51 N CA 1.620 54.509 53.050 -0.269 0.000 0.852 51 N CB -0.024 38.279 38.487 -0.307 0.000 0.998 51 N HN 0.630 nan 8.380 nan 0.000 0.427 52 H N 0.528 119.255 119.070 -0.572 0.000 2.321 52 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 52 H C 2.179 177.365 175.328 -0.238 0.000 1.087 52 H CA 3.010 58.722 56.048 -0.560 0.000 1.319 52 H CB -0.584 28.598 29.762 -0.967 0.000 1.379 52 H HN 0.334 nan 8.280 nan 0.000 0.501 53 T N -1.687 112.779 114.554 -0.147 0.000 2.746 53 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 53 T C 2.166 176.848 174.700 -0.030 0.000 1.039 53 T CA 1.475 63.573 62.100 -0.003 0.000 1.142 53 T CB -0.583 68.463 68.868 0.298 0.000 0.866 53 T HN 0.249 nan 8.240 nan 0.000 0.444 54 I N 2.429 122.990 120.570 -0.015 0.000 2.252 54 I HA -0.053 4.116 4.170 -0.000 0.000 0.245 54 I C 2.414 178.496 176.117 -0.059 0.000 1.102 54 I CA 1.235 62.543 61.300 0.014 0.000 1.385 54 I CB -0.420 37.619 38.000 0.066 0.000 1.064 54 I HN 0.334 nan 8.210 nan 0.000 0.414 55 N N -0.238 118.383 118.700 -0.132 0.000 2.084 55 N HA -0.240 4.500 4.740 -0.000 0.000 0.190 55 N C 1.785 177.199 175.510 -0.159 0.000 1.030 55 N CA 0.979 53.944 53.050 -0.142 0.000 0.849 55 N CB -0.074 38.305 38.487 -0.180 0.000 1.012 55 N HN 0.205 nan 8.380 nan 0.000 0.423 56 E N 1.229 121.276 120.200 -0.255 0.000 2.118 56 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 56 E C 1.728 178.262 176.600 -0.109 0.000 0.992 56 E CA 0.889 57.151 56.400 -0.231 0.000 0.804 56 E CB -0.161 29.336 29.700 -0.339 0.000 0.741 56 E HN 0.322 nan 8.360 nan 0.000 0.458 57 L N 0.150 121.328 121.223 -0.074 0.000 2.291 57 L HA -0.102 4.238 4.340 -0.000 0.000 0.214 57 L C 2.201 179.053 176.870 -0.029 0.000 1.120 57 L CA 1.121 55.943 54.840 -0.030 0.000 0.799 57 L CB -0.337 41.724 42.059 0.003 0.000 0.925 57 L HN 0.220 nan 8.230 nan 0.000 0.446 58 S N -0.963 114.713 115.700 -0.039 0.000 2.507 58 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 58 S C 1.429 176.011 174.600 -0.030 0.000 0.988 58 S CA 0.843 59.025 58.200 -0.030 0.000 0.944 58 S CB -0.223 62.957 63.200 -0.034 0.000 0.762 58 S HN 0.465 nan 8.310 nan 0.000 0.526 59 N N 0.849 119.527 118.700 -0.037 0.000 2.294 59 N HA 0.139 4.879 4.740 -0.000 0.000 0.186 59 N C 0.110 175.606 175.510 -0.024 0.000 1.107 59 N CA 0.399 53.431 53.050 -0.030 0.000 0.884 59 N CB 1.059 39.525 38.487 -0.035 0.000 1.030 59 N HN 0.442 nan 8.380 nan 0.000 0.482 60 V N 4.048 123.947 119.914 -0.025 0.000 2.334 60 V HA 0.354 4.474 4.120 -0.000 0.000 0.267 60 V C -2.243 173.840 176.094 -0.018 0.000 1.040 60 V CA -1.879 60.409 62.300 -0.020 0.000 0.866 60 V CB 0.813 32.624 31.823 -0.020 0.000 1.019 60 V HN -0.035 nan 8.190 nan 0.000 0.468 61 P HA -0.031 nan 4.420 nan 0.000 0.266 61 P C -0.166 177.123 177.300 -0.017 0.000 1.186 61 P CA 0.229 63.320 63.100 -0.015 0.000 0.767 61 P CB 0.557 32.249 31.700 -0.013 0.000 0.820 62 V N 5.128 125.032 119.914 -0.016 0.000 2.439 62 V HA 0.122 4.242 4.120 -0.000 0.000 0.271 62 V C -0.856 175.227 176.094 -0.018 0.000 1.040 62 V CA -0.979 61.310 62.300 -0.019 0.000 1.002 62 V CB -0.055 31.758 31.823 -0.017 0.000 1.000 62 V HN 0.676 nan 8.190 nan 0.000 0.477 63 P HA 0.115 nan 4.420 nan 0.000 0.272 63 P C 0.963 178.255 177.300 -0.014 0.000 1.240 63 P CA -0.193 62.897 63.100 -0.018 0.000 0.791 63 P CB 1.331 33.017 31.700 -0.023 0.000 0.978 64 V N -1.594 118.315 119.914 -0.008 0.000 2.809 64 V HA 0.031 4.151 4.120 -0.000 0.000 0.256 64 V C 1.038 177.131 176.094 -0.001 0.000 1.080 64 V CA 1.435 63.732 62.300 -0.006 0.000 1.102 64 V CB -1.351 30.470 31.823 -0.003 0.000 0.705 64 V HN 0.717 nan 8.190 nan 0.000 0.475 65 M N -1.263 118.339 119.600 0.003 0.000 2.790 65 M HA 0.528 5.008 4.480 -0.000 0.000 0.272 65 M C -1.888 174.421 176.300 0.015 0.000 1.168 65 M CA -0.837 54.474 55.300 0.017 0.000 0.829 65 M CB 1.991 34.606 32.600 0.025 0.000 1.675 65 M HN -0.110 nan 8.290 nan 0.000 0.505 66 L N 2.943 124.187 121.223 0.034 0.000 2.281 66 L HA 0.415 4.755 4.340 -0.000 0.000 0.285 66 L C -0.099 176.835 176.870 0.107 0.000 1.074 66 L CA -0.578 54.275 54.840 0.021 0.000 0.817 66 L CB 1.290 43.319 42.059 -0.050 0.000 1.168 66 L HN 0.665 nan 8.230 nan 0.000 0.434 67 M N 5.442 125.087 119.600 0.076 0.000 2.202 67 M HA 0.193 4.673 4.480 -0.000 0.000 0.316 67 M C -1.082 175.334 176.300 0.193 0.000 1.138 67 M CA -2.274 53.083 55.300 0.095 0.000 1.151 67 M CB 0.459 33.090 32.600 0.050 0.000 1.422 67 M HN 0.281 nan 8.290 nan 0.000 0.471 68 P HA -0.169 nan 4.420 nan 0.000 0.218 68 P C 0.551 177.993 177.300 0.237 0.000 1.149 68 P CA 1.379 64.579 63.100 0.166 0.000 0.817 68 P CB 0.147 31.877 31.700 0.050 0.000 0.785 69 D N 0.280 120.766 120.400 0.142 0.000 2.178 69 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 69 D C 1.505 177.866 176.300 0.101 0.000 0.980 69 D CA 0.902 54.966 54.000 0.107 0.000 0.842 69 D CB -0.536 40.296 40.800 0.053 0.000 0.948 69 D HN 0.176 nan 8.370 nan 0.000 0.472 70 D N -0.332 120.103 120.400 0.058 0.000 2.311 70 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 70 D C 1.165 177.308 176.300 -0.263 0.000 0.972 70 D CA 0.518 54.438 54.000 -0.133 0.000 0.887 70 D CB -0.148 40.482 40.800 -0.285 0.000 0.915 70 D HN 0.320 nan 8.370 nan 0.000 0.497 71 F N 0.191 120.137 119.950 -0.006 0.000 2.732 71 F HA 0.203 4.731 4.527 0.000 0.000 0.303 71 F C 1.828 177.702 175.800 0.124 0.000 1.110 71 F CA 0.187 58.199 58.000 0.020 0.000 1.355 71 F CB 0.389 39.378 39.000 -0.018 0.000 1.081 71 F HN -0.206 nan 8.300 nan 0.000 0.565 72 K N -0.554 119.986 120.400 0.233 0.000 2.491 72 K HA 0.393 4.713 4.320 -0.000 0.000 0.211 72 K C 0.862 177.590 176.600 0.213 0.000 1.210 72 K CA 0.026 56.436 56.287 0.205 0.000 1.003 72 K CB 0.751 33.340 32.500 0.148 0.000 1.009 72 K HN 0.063 nan 8.250 nan 0.000 0.577 73 A N 1.235 124.154 122.820 0.166 0.000 2.280 73 A HA 0.531 4.851 4.320 -0.000 0.000 0.268 73 A C -0.473 177.280 177.584 0.281 0.000 1.111 73 A CA 0.010 52.121 52.037 0.122 0.000 0.814 73 A CB -0.003 19.012 19.000 0.025 0.000 1.093 73 A HN 0.282 nan 8.150 nan 0.000 0.498 74 Y N -2.732 117.619 120.300 0.085 0.000 2.774 74 Y HA 0.576 5.126 4.550 -0.000 0.000 0.346 74 Y C -0.595 175.336 175.900 0.051 0.000 1.222 74 Y CA -0.674 57.474 58.100 0.079 0.000 1.088 74 Y CB 0.464 38.973 38.460 0.080 0.000 1.354 74 Y HN 1.000 nan 8.280 nan 0.000 0.455 75 S N 1.321 117.169 115.700 0.246 0.000 2.500 75 S HA 0.789 5.259 4.470 -0.000 0.000 0.301 75 S C -1.323 173.438 174.600 0.268 0.000 1.092 75 S CA -0.853 57.452 58.200 0.176 0.000 1.030 75 S CB 2.140 65.447 63.200 0.179 0.000 1.031 75 S HN 0.828 nan 8.310 nan 0.000 0.483 76 K N 1.894 122.436 120.400 0.236 0.000 2.443 76 K HA 0.700 5.020 4.320 -0.000 0.000 0.252 76 K C -1.937 174.780 176.600 0.195 0.000 0.933 76 K CA -0.681 55.740 56.287 0.224 0.000 0.792 76 K CB 1.171 33.829 32.500 0.262 0.000 1.185 76 K HN 0.727 nan 8.250 nan 0.000 0.425 77 I N 2.853 123.549 120.570 0.209 0.000 2.499 77 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 77 I C -0.835 175.312 176.117 0.051 0.000 1.048 77 I CA -0.499 60.900 61.300 0.166 0.000 1.062 77 I CB 1.982 40.144 38.000 0.270 0.000 1.238 77 I HN 0.351 nan 8.210 nan 0.000 0.426 78 K N 5.884 126.259 120.400 -0.043 0.000 2.449 78 K HA 0.688 5.008 4.320 -0.000 0.000 0.257 78 K C -1.506 174.923 176.600 -0.285 0.000 0.989 78 K CA -0.471 55.724 56.287 -0.153 0.000 0.916 78 K CB 1.295 33.742 32.500 -0.088 0.000 1.136 78 K HN 0.494 nan 8.250 nan 0.000 0.439 79 V N 3.706 123.260 119.914 -0.600 0.000 2.481 79 V HA 0.324 4.444 4.120 -0.000 0.000 0.286 79 V C -0.512 175.246 176.094 -0.560 0.000 1.042 79 V CA -0.531 61.333 62.300 -0.728 0.000 0.928 79 V CB 1.582 32.513 31.823 -1.487 0.000 0.986 79 V HN 0.774 nan 8.190 nan 0.000 0.462 80 D N 3.549 123.768 120.400 -0.302 0.000 2.381 80 D HA 0.226 4.866 4.640 -0.000 0.000 0.245 80 D C -0.702 175.566 176.300 -0.053 0.000 1.297 80 D CA -0.255 53.647 54.000 -0.163 0.000 0.931 80 D CB 0.978 41.709 40.800 -0.114 0.000 1.334 80 D HN 0.578 nan 8.370 nan 0.000 0.535 81 N N 0.936 119.637 118.700 0.002 0.000 2.419 81 N HA 0.102 4.842 4.740 -0.000 0.000 0.264 81 N C -0.303 175.321 175.510 0.190 0.000 1.031 81 N CA -0.348 52.790 53.050 0.146 0.000 0.951 81 N CB 1.667 40.306 38.487 0.254 0.000 1.101 81 N HN 0.347 nan 8.380 nan 0.000 0.488 82 H N 4.348 123.467 119.070 0.082 0.000 2.594 82 H HA 0.144 4.699 4.556 -0.000 0.000 0.304 82 H C 0.509 175.900 175.328 0.106 0.000 1.068 82 H CA -0.487 55.599 56.048 0.063 0.000 1.308 82 H CB 0.440 30.219 29.762 0.028 0.000 1.409 82 H HN 0.665 nan 8.280 nan 0.000 0.460 83 L N 4.169 125.308 121.223 -0.140 0.000 4.137 83 L HA -0.323 4.017 4.340 -0.000 0.000 0.421 83 L C -0.810 176.086 176.870 0.042 0.000 1.162 83 L CA 0.581 55.331 54.840 -0.150 0.000 0.978 83 L CB -1.701 40.145 42.059 -0.355 0.000 1.957 83 L HN 0.390 nan 8.230 nan 0.000 0.978 84 F N 0.421 120.341 119.950 -0.050 0.000 2.565 84 F HA 0.426 4.952 4.527 -0.000 0.000 0.313 84 F C 1.034 176.846 175.800 0.021 0.000 1.091 84 F CA -0.748 57.246 58.000 -0.010 0.000 0.915 84 F CB 1.160 40.162 39.000 0.003 0.000 1.208 84 F HN 0.125 nan 8.300 nan 0.000 0.453 85 N N 3.088 121.176 118.700 -1.020 0.000 2.688 85 N HA -0.275 4.465 4.740 -0.000 0.000 0.258 85 N C -0.566 174.784 175.510 -0.267 0.000 1.016 85 N CA 0.973 53.567 53.050 -0.759 0.000 0.747 85 N CB -0.298 37.602 38.487 -0.977 0.000 0.895 85 N HN 0.579 nan 8.380 nan 0.000 0.543 86 K N -0.955 119.345 120.400 -0.165 0.000 2.506 86 K HA 0.242 4.562 4.320 -0.000 0.000 0.204 86 K C 0.553 177.116 176.600 -0.062 0.000 1.045 86 K CA -0.320 55.922 56.287 -0.077 0.000 1.074 86 K CB 0.603 33.081 32.500 -0.038 0.000 0.842 86 K HN 0.095 nan 8.250 nan 0.000 0.514 87 E N 0.943 121.102 120.200 -0.069 0.000 2.482 87 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 87 E C 0.281 176.848 176.600 -0.055 0.000 1.047 87 E CA 0.447 56.809 56.400 -0.063 0.000 0.869 87 E CB 0.113 29.772 29.700 -0.069 0.000 0.836 87 E HN 0.414 nan 8.360 nan 0.000 0.520 88 N N -1.098 117.580 118.700 -0.037 0.000 2.026 88 N HA 0.097 4.837 4.740 -0.000 0.000 0.239 88 N C 0.038 175.513 175.510 -0.059 0.000 1.283 88 N CA 0.028 53.059 53.050 -0.032 0.000 0.816 88 N CB 1.363 39.863 38.487 0.022 0.000 1.263 88 N HN 0.021 nan 8.380 nan 0.000 0.470 89 L N 2.031 123.214 121.223 -0.066 0.000 2.334 89 L HA 0.549 4.888 4.340 -0.000 0.000 0.270 89 L C -2.294 174.543 176.870 -0.055 0.000 1.018 89 L CA -1.648 53.117 54.840 -0.125 0.000 0.811 89 L CB 1.479 43.461 42.059 -0.128 0.000 1.271 89 L HN -0.239 nan 8.230 nan 0.000 0.443 90 P HA 0.153 nan 4.420 nan 0.000 0.274 90 P C 0.013 177.411 177.300 0.162 0.000 1.231 90 P CA -0.186 62.949 63.100 0.059 0.000 0.790 90 P CB 0.907 32.653 31.700 0.077 0.000 0.951 91 S N 1.095 116.848 115.700 0.089 0.000 2.447 91 S HA -0.037 4.432 4.470 -0.000 0.000 0.233 91 S C 0.569 175.174 174.600 0.008 0.000 1.006 91 S CA 1.109 59.349 58.200 0.066 0.000 0.957 91 S CB -0.258 62.977 63.200 0.059 0.000 0.773 91 S HN 0.419 nan 8.310 nan 0.000 0.507 92 R N -0.045 120.466 120.500 0.018 0.000 2.621 92 R HA 0.610 4.950 4.340 -0.000 0.000 0.284 92 R C -1.390 174.906 176.300 -0.007 0.000 0.998 92 R CA -0.634 55.397 56.100 -0.115 0.000 0.895 92 R CB 1.875 32.131 30.300 -0.073 0.000 1.195 92 R HN 0.270 nan 8.270 nan 0.000 0.450 93 F N -1.472 118.391 119.950 -0.145 0.000 2.799 93 F HA 0.532 5.059 4.527 -0.000 0.000 0.316 93 F C -1.851 173.864 175.800 -0.142 0.000 1.155 93 F CA -1.324 56.587 58.000 -0.148 0.000 0.916 93 F CB 1.253 40.133 39.000 -0.199 0.000 1.294 93 F HN 0.196 nan 8.300 nan 0.000 0.447 94 K N 0.987 121.485 120.400 0.164 0.000 2.385 94 K HA 0.728 5.048 4.320 -0.000 0.000 0.248 94 K C -2.242 174.527 176.600 0.283 0.000 0.955 94 K CA -0.839 55.512 56.287 0.107 0.000 0.816 94 K CB 3.152 35.666 32.500 0.023 0.000 1.250 94 K HN 0.646 nan 8.250 nan 0.000 0.434 95 F N 1.574 121.587 119.950 0.105 0.000 2.574 95 F HA 0.378 4.906 4.527 0.000 0.000 0.313 95 F C -1.152 174.715 175.800 0.112 0.000 1.130 95 F CA -0.589 57.497 58.000 0.142 0.000 0.936 95 F CB 1.716 40.897 39.000 0.302 0.000 1.219 95 F HN 0.272 nan 8.300 nan 0.000 0.445 96 K N 4.942 125.046 120.400 -0.492 0.000 2.443 96 K HA 0.319 4.639 4.320 -0.000 0.000 0.252 96 K C -1.546 174.752 176.600 -0.505 0.000 0.933 96 K CA -0.545 55.529 56.287 -0.355 0.000 0.792 96 K CB 1.868 34.117 32.500 -0.418 0.000 1.185 96 K HN 0.816 nan 8.250 nan 0.000 0.425 97 E N 4.285 124.370 120.200 -0.192 0.000 2.145 97 E HA 0.181 4.530 4.350 -0.000 0.000 0.270 97 E C -1.396 175.141 176.600 -0.104 0.000 0.906 97 E CA -0.685 55.651 56.400 -0.107 0.000 0.761 97 E CB 0.749 30.583 29.700 0.223 0.000 1.116 97 E HN 0.470 nan 8.360 nan 0.000 0.408 98 Y N 2.429 122.763 120.300 0.058 0.000 2.359 98 Y HA 0.130 4.680 4.550 0.000 0.000 0.334 98 Y C 0.639 176.709 175.900 0.283 0.000 1.058 98 Y CA -0.549 57.680 58.100 0.214 0.000 1.244 98 Y CB 0.657 39.274 38.460 0.262 0.000 1.187 98 Y HN 0.600 nan 8.280 nan 0.000 0.510 99 C N 4.163 123.710 119.300 0.412 0.000 3.514 99 C HA -0.173 4.287 4.460 -0.000 0.000 0.286 99 C C -1.066 174.024 174.990 0.165 0.000 1.302 99 C CA -1.056 58.080 59.018 0.196 0.000 2.239 99 C CB -2.076 25.683 27.740 0.032 0.000 1.429 99 C HN 0.779 nan 8.230 nan 0.000 0.565 100 P HA -0.233 nan 4.420 nan 0.000 0.216 100 P C 1.888 179.217 177.300 0.047 0.000 1.157 100 P CA 1.835 65.009 63.100 0.122 0.000 0.880 100 P CB -0.032 31.725 31.700 0.095 0.000 0.791 101 M N -1.590 117.985 119.600 -0.042 0.000 2.159 101 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 101 M C 2.048 178.227 176.300 -0.201 0.000 1.063 101 M CA 1.531 56.766 55.300 -0.108 0.000 1.110 101 M CB -1.577 30.943 32.600 -0.133 0.000 1.374 101 M HN -0.140 nan 8.290 nan 0.000 0.411 102 V N -0.287 119.407 119.914 -0.365 0.000 2.427 102 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 102 V C 2.191 178.058 176.094 -0.378 0.000 1.051 102 V CA 1.618 63.574 62.300 -0.573 0.000 1.048 102 V CB -0.765 30.442 31.823 -1.026 0.000 0.666 102 V HN 0.213 nan 8.190 nan 0.000 0.456 103 F N -0.003 119.871 119.950 -0.127 0.000 2.234 103 F HA -0.033 4.494 4.527 -0.000 0.000 0.296 103 F C 2.602 178.347 175.800 -0.091 0.000 1.089 103 F CA 1.463 59.423 58.000 -0.067 0.000 1.343 103 F CB -0.330 38.618 39.000 -0.087 0.000 1.040 103 F HN -0.053 nan 8.300 nan 0.000 0.498 104 R N 1.007 121.549 120.500 0.070 0.000 2.127 104 R HA -0.220 4.119 4.340 -0.000 0.000 0.238 104 R C 2.021 178.302 176.300 -0.033 0.000 1.134 104 R CA 1.754 57.856 56.100 0.003 0.000 0.975 104 R CB -0.688 29.611 30.300 -0.000 0.000 0.865 104 R HN 0.345 nan 8.270 nan 0.000 0.447 105 N N 0.603 119.271 118.700 -0.053 0.000 2.250 105 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 105 N C 1.994 177.442 175.510 -0.102 0.000 1.017 105 N CA 0.669 53.684 53.050 -0.059 0.000 0.866 105 N CB 0.034 38.503 38.487 -0.030 0.000 0.985 105 N HN 0.246 nan 8.380 nan 0.000 0.429 106 L N 0.811 121.982 121.223 -0.087 0.000 2.191 106 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 106 L C 2.707 179.413 176.870 -0.272 0.000 1.103 106 L CA 0.830 55.532 54.840 -0.230 0.000 0.769 106 L CB -0.214 41.882 42.059 0.062 0.000 0.908 106 L HN 0.167 nan 8.230 nan 0.000 0.438 107 R N 0.215 120.677 120.500 -0.064 0.000 2.061 107 R HA -0.188 4.152 4.340 -0.000 0.000 0.230 107 R C 2.288 178.575 176.300 -0.022 0.000 1.140 107 R CA 1.732 57.825 56.100 -0.012 0.000 0.940 107 R CB -0.231 30.012 30.300 -0.096 0.000 0.839 107 R HN 0.481 nan 8.270 nan 0.000 0.429 108 E N 0.437 120.602 120.200 -0.059 0.000 2.204 108 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 108 E C 1.959 178.504 176.600 -0.092 0.000 0.990 108 E CA 1.120 57.494 56.400 -0.043 0.000 0.821 108 E CB -0.114 29.561 29.700 -0.043 0.000 0.750 108 E HN 0.139 nan 8.360 nan 0.000 0.477 109 R N -0.468 119.897 120.500 -0.226 0.000 2.189 109 R HA 0.021 4.361 4.340 -0.000 0.000 0.218 109 R C 0.830 176.942 176.300 -0.313 0.000 1.074 109 R CA 1.014 56.899 56.100 -0.359 0.000 0.991 109 R CB -0.028 29.921 30.300 -0.584 0.000 0.883 109 R HN 0.271 nan 8.270 nan 0.000 0.457 110 F N -0.686 119.240 119.950 -0.039 0.000 2.647 110 F HA 0.292 4.819 4.527 -0.001 0.000 0.300 110 F C 1.103 176.910 175.800 0.011 0.000 1.106 110 F CA -0.171 57.815 58.000 -0.023 0.000 1.313 110 F CB 1.232 40.230 39.000 -0.004 0.000 1.007 110 F HN 0.122 nan 8.300 nan 0.000 0.536 111 G N 2.397 111.278 108.800 0.135 0.000 2.338 111 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.296 111 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.296 111 G C -0.261 174.744 174.900 0.175 0.000 1.040 111 G CA -0.037 45.135 45.100 0.121 0.000 1.004 111 G HN 0.421 nan 8.290 nan 0.000 0.509 112 I N 0.101 120.772 120.570 0.169 0.000 2.433 112 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 112 I C -0.208 175.992 176.117 0.138 0.000 1.001 112 I CA -0.894 60.526 61.300 0.200 0.000 1.119 112 I CB 1.739 39.861 38.000 0.203 0.000 1.289 112 I HN 0.065 nan 8.210 nan 0.000 0.438 113 D N 4.860 125.356 120.400 0.159 0.000 2.312 113 D HA 0.020 4.660 4.640 -0.000 0.000 0.252 113 D C 0.482 176.859 176.300 0.129 0.000 1.150 113 D CA -0.030 54.039 54.000 0.115 0.000 0.870 113 D CB 1.567 42.428 40.800 0.103 0.000 1.153 113 D HN 0.503 nan 8.370 nan 0.000 0.457 114 D N 2.210 122.667 120.400 0.094 0.000 2.149 114 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 114 D C 1.617 178.011 176.300 0.157 0.000 1.001 114 D CA 1.301 55.375 54.000 0.123 0.000 0.849 114 D CB 0.137 40.983 40.800 0.077 0.000 0.939 114 D HN 0.555 nan 8.370 nan 0.000 0.449 115 Q N -0.198 119.662 119.800 0.100 0.000 2.230 115 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 115 Q C 0.974 177.030 176.000 0.093 0.000 0.963 115 Q CA 0.999 56.847 55.803 0.074 0.000 0.866 115 Q CB 0.246 29.009 28.738 0.041 0.000 0.931 115 Q HN 0.196 nan 8.270 nan 0.000 0.452 116 D N -0.669 119.809 120.400 0.130 0.000 2.149 116 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 116 D C 1.410 177.857 176.300 0.244 0.000 0.972 116 D CA 0.835 54.927 54.000 0.153 0.000 0.835 116 D CB -0.306 40.591 40.800 0.162 0.000 0.966 116 D HN 0.360 nan 8.370 nan 0.000 0.476 117 Y N 1.381 121.748 120.300 0.112 0.000 2.145 117 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 117 Y C 2.545 178.466 175.900 0.035 0.000 1.145 117 Y CA 1.961 60.065 58.100 0.006 0.000 1.148 117 Y CB 0.036 38.404 38.460 -0.154 0.000 0.981 117 Y HN -0.076 nan 8.280 nan 0.000 0.507 118 Q N 0.265 120.051 119.800 -0.022 0.000 2.050 118 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 118 Q C 1.754 177.705 176.000 -0.081 0.000 0.980 118 Q CA 1.937 57.675 55.803 -0.109 0.000 0.840 118 Q CB -0.208 28.520 28.738 -0.016 0.000 0.898 118 Q HN 0.509 nan 8.270 nan 0.000 0.424 119 N N -0.037 118.666 118.700 0.005 0.000 2.244 119 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 119 N C 1.828 177.416 175.510 0.130 0.000 1.016 119 N CA 1.304 54.387 53.050 0.055 0.000 0.866 119 N CB -0.218 38.312 38.487 0.071 0.000 0.980 119 N HN 0.156 nan 8.380 nan 0.000 0.430 120 S N 0.278 116.032 115.700 0.091 0.000 2.399 120 S HA -0.033 4.436 4.470 -0.000 0.000 0.231 120 S C 2.102 176.751 174.600 0.082 0.000 1.022 120 S CA 0.673 58.903 58.200 0.051 0.000 0.983 120 S CB 0.038 63.349 63.200 0.186 0.000 0.803 120 S HN 0.121 nan 8.310 nan 0.000 0.480 121 V N 1.355 121.260 119.914 -0.014 0.000 2.992 121 V HA -0.007 4.113 4.120 -0.000 0.000 0.250 121 V C 2.436 178.522 176.094 -0.014 0.000 1.090 121 V CA 1.649 63.917 62.300 -0.053 0.000 1.101 121 V CB -0.566 31.112 31.823 -0.243 0.000 0.743 121 V HN 0.708 nan 8.190 nan 0.000 0.468 122 T N -2.619 111.926 114.554 -0.016 0.000 3.015 122 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 122 T C 1.831 176.522 174.700 -0.014 0.000 1.057 122 T CA 0.243 62.323 62.100 -0.033 0.000 1.066 122 T CB 0.078 68.897 68.868 -0.082 0.000 0.959 122 T HN 0.252 nan 8.240 nan 0.000 0.488 123 R N 1.395 121.918 120.500 0.038 0.000 2.080 123 R HA 0.044 4.384 4.340 -0.000 0.000 0.236 123 R C 0.673 176.851 176.300 -0.205 0.000 1.137 123 R CA 1.435 57.499 56.100 -0.060 0.000 0.943 123 R CB -0.219 30.083 30.300 0.003 0.000 0.846 123 R HN 0.395 nan 8.270 nan 0.000 0.431 124 S N -1.359 114.186 115.700 -0.259 0.000 2.547 124 S HA 0.576 5.046 4.470 -0.000 0.000 0.281 124 S C -1.162 173.438 174.600 0.001 0.000 1.118 124 S CA -0.550 57.493 58.200 -0.262 0.000 0.947 124 S CB 1.741 64.552 63.200 -0.647 0.000 1.053 124 S HN 0.431 nan 8.310 nan 0.000 0.482 125 A N 5.576 128.398 122.820 0.004 0.000 2.584 125 A HA 0.373 4.692 4.320 -0.000 0.000 0.239 125 A C -2.203 175.435 177.584 0.089 0.000 1.043 125 A CA -0.489 51.572 52.037 0.040 0.000 0.756 125 A CB -0.546 18.464 19.000 0.017 0.000 0.963 125 A HN 0.674 nan 8.150 nan 0.000 0.511 126 P HA 0.185 nan 4.420 nan 0.000 0.271 126 P C 0.024 177.372 177.300 0.079 0.000 1.233 126 P CA 0.196 63.355 63.100 0.098 0.000 0.764 126 P CB 0.193 31.938 31.700 0.074 0.000 0.825 127 I N 0.628 121.252 120.570 0.089 0.000 2.823 127 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 127 I C 0.193 176.354 176.117 0.073 0.000 1.091 127 I CA -0.654 60.690 61.300 0.074 0.000 1.365 127 I CB 0.209 38.255 38.000 0.076 0.000 1.427 127 I HN 0.117 nan 8.210 nan 0.000 0.583 128 N N 2.614 121.354 118.700 0.067 0.000 2.467 128 N HA 0.206 4.946 4.740 -0.000 0.000 0.262 128 N C 0.271 175.831 175.510 0.083 0.000 1.234 128 N CA -0.202 52.895 53.050 0.078 0.000 0.952 128 N CB 1.567 40.094 38.487 0.067 0.000 1.158 128 N HN 0.685 nan 8.380 nan 0.000 0.463 129 S N -0.136 115.627 115.700 0.105 0.000 3.036 129 S HA 0.188 4.658 4.470 -0.000 0.000 0.194 129 S C -0.875 173.766 174.600 0.069 0.000 0.797 129 S CA 0.135 58.390 58.200 0.092 0.000 0.822 129 S CB 0.067 63.340 63.200 0.121 0.000 0.810 129 S HN 0.722 nan 8.310 nan 0.000 0.629 130 D N 0.473 120.921 120.400 0.080 0.000 2.540 130 D HA 0.149 4.789 4.640 -0.000 0.000 0.194 130 D C -1.434 174.888 176.300 0.036 0.000 1.291 130 D CA -0.062 53.961 54.000 0.038 0.000 1.158 130 D CB 0.333 41.128 40.800 -0.009 0.000 1.474 130 D HN 0.226 nan 8.370 nan 0.000 0.578 131 S N 2.692 118.468 115.700 0.127 0.000 2.503 131 S HA 0.188 4.658 4.470 -0.000 0.000 0.317 131 S C 0.679 175.335 174.600 0.094 0.000 1.162 131 S CA -0.842 57.480 58.200 0.203 0.000 1.124 131 S CB 0.595 63.930 63.200 0.224 0.000 1.207 131 S HN 0.297 nan 8.310 nan 0.000 0.538 132 Q N 2.206 122.014 119.800 0.014 0.000 2.375 132 Q HA -0.016 4.324 4.340 -0.000 0.000 0.344 132 Q C 1.302 177.323 176.000 0.035 0.000 1.169 132 Q CA 0.906 56.704 55.803 -0.008 0.000 1.035 132 Q CB -0.188 28.517 28.738 -0.055 0.000 1.222 132 Q HN 0.911 nan 8.270 nan 0.000 0.412 133 G N 2.072 110.884 108.800 0.020 0.000 3.352 133 G HA2 0.044 4.004 3.960 -0.000 0.000 0.236 133 G HA3 0.044 4.004 3.960 -0.000 0.000 0.236 133 G C 0.610 175.529 174.900 0.033 0.000 1.324 133 G CA 0.121 45.238 45.100 0.028 0.000 1.404 133 G HN 0.382 nan 8.290 nan 0.000 0.542 134 R N -1.627 118.899 120.500 0.043 0.000 3.326 134 R HA 0.247 4.587 4.340 -0.000 0.000 0.149 134 R C -0.276 176.057 176.300 0.055 0.000 0.820 134 R CA -0.630 55.496 56.100 0.043 0.000 0.573 134 R CB 0.030 30.353 30.300 0.037 0.000 1.019 134 R HN 0.148 nan 8.270 nan 0.000 0.362 135 C N 2.272 121.605 119.300 0.055 0.000 2.590 135 C HA 0.457 4.917 4.460 -0.000 0.000 0.411 135 C C 1.020 176.062 174.990 0.087 0.000 1.420 135 C CA 1.211 60.264 59.018 0.058 0.000 1.643 135 C CB -1.036 26.735 27.740 0.052 0.000 2.528 135 C HN 0.836 nan 8.230 nan 0.000 0.606 136 G N 3.538 112.383 108.800 0.075 0.000 2.318 136 G HA2 0.246 4.206 3.960 -0.000 0.000 0.367 136 G HA3 0.246 4.206 3.960 -0.000 0.000 0.367 136 G C 0.064 175.013 174.900 0.081 0.000 1.260 136 G CA 0.574 45.728 45.100 0.089 0.000 1.055 136 G HN 0.994 nan 8.290 nan 0.000 0.484 137 T N -3.381 111.226 114.554 0.088 0.000 3.545 137 T HA 0.497 4.847 4.350 -0.000 0.000 0.274 137 T C 0.736 175.494 174.700 0.097 0.000 0.989 137 T CA 0.676 62.822 62.100 0.077 0.000 1.129 137 T CB 0.831 69.732 68.868 0.055 0.000 1.165 137 T HN 0.734 nan 8.240 nan 0.000 0.436 138 R N -0.398 120.150 120.500 0.080 0.000 2.774 138 R HA 0.705 5.045 4.340 -0.000 0.000 0.272 138 R C -2.221 174.113 176.300 0.057 0.000 1.000 138 R CA -0.707 55.453 56.100 0.099 0.000 0.906 138 R CB 2.329 32.663 30.300 0.057 0.000 1.227 138 R HN 0.239 nan 8.270 nan 0.000 0.468 139 F N 2.207 122.182 119.950 0.042 0.000 2.612 139 F HA 0.431 4.958 4.527 -0.001 0.000 0.332 139 F C -0.522 175.302 175.800 0.040 0.000 1.167 139 F CA -0.399 57.625 58.000 0.040 0.000 0.970 139 F CB 1.180 40.197 39.000 0.029 0.000 1.234 139 F HN 0.102 nan 8.300 nan 0.000 0.453 140 L N 1.865 123.166 121.223 0.130 0.000 2.298 140 L HA 0.783 5.123 4.340 -0.000 0.000 0.268 140 L C -0.178 176.768 176.870 0.127 0.000 1.010 140 L CA -0.790 54.119 54.840 0.115 0.000 0.812 140 L CB 2.430 44.531 42.059 0.069 0.000 1.331 140 L HN 0.410 nan 8.230 nan 0.000 0.450 141 T N -0.411 114.205 114.554 0.102 0.000 3.041 141 T HA 0.303 4.653 4.350 -0.000 0.000 0.321 141 T C -0.569 174.169 174.700 0.063 0.000 1.184 141 T CA -0.558 61.593 62.100 0.086 0.000 1.050 141 T CB 1.146 70.056 68.868 0.070 0.000 1.159 141 T HN 0.770 nan 8.240 nan 0.000 0.469 142 T N 2.434 117.015 114.554 0.044 0.000 2.791 142 T HA 0.087 4.437 4.350 -0.000 0.000 0.323 142 T C 1.476 176.157 174.700 -0.032 0.000 1.082 142 T CA 0.373 62.480 62.100 0.012 0.000 1.084 142 T CB 0.057 68.903 68.868 -0.036 0.000 0.992 142 T HN 0.773 nan 8.240 nan 0.000 0.547 143 Y N 1.032 121.338 120.300 0.010 0.000 2.241 143 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 143 Y C 1.586 177.487 175.900 0.001 0.000 1.166 143 Y CA 1.436 59.540 58.100 0.007 0.000 1.203 143 Y CB -1.089 37.374 38.460 0.004 0.000 0.977 143 Y HN 0.710 nan 8.280 nan 0.000 0.529 144 D N -0.601 119.319 120.400 -0.800 0.000 2.319 144 D HA 0.031 4.671 4.640 -0.000 0.000 0.230 144 D C 0.891 177.024 176.300 -0.279 0.000 1.094 144 D CA 0.099 53.757 54.000 -0.570 0.000 0.856 144 D CB -0.300 40.012 40.800 -0.813 0.000 0.915 144 D HN 0.449 nan 8.370 nan 0.000 0.517 145 R N -1.336 119.053 120.500 -0.185 0.000 4.024 145 R HA -0.299 4.041 4.340 -0.000 0.000 0.391 145 R C 1.463 177.662 176.300 -0.167 0.000 1.157 145 R CA 1.321 57.362 56.100 -0.098 0.000 1.215 145 R CB -1.492 28.798 30.300 -0.016 0.000 1.738 145 R HN 0.270 nan 8.270 nan 0.000 0.566 146 R N -0.097 120.172 120.500 -0.384 0.000 2.119 146 R HA 0.091 4.431 4.340 -0.000 0.000 0.222 146 R C 0.142 176.027 176.300 -0.691 0.000 1.088 146 R CA 1.095 56.804 56.100 -0.651 0.000 0.984 146 R CB 0.254 29.905 30.300 -1.082 0.000 0.884 146 R HN 0.021 nan 8.270 nan 0.000 0.447 147 F N -0.836 119.097 119.950 -0.027 0.000 2.546 147 F HA 0.428 4.955 4.527 -0.000 0.000 0.320 147 F C -0.402 175.416 175.800 0.029 0.000 1.076 147 F CA -1.306 56.712 58.000 0.030 0.000 0.928 147 F CB 1.934 40.987 39.000 0.088 0.000 1.189 147 F HN -0.387 nan 8.300 nan 0.000 0.465 148 V N 3.734 123.794 119.914 0.243 0.000 2.555 148 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 148 V C -0.280 175.892 176.094 0.130 0.000 1.038 148 V CA -0.735 61.663 62.300 0.163 0.000 0.887 148 V CB 2.049 33.970 31.823 0.164 0.000 0.991 148 V HN 0.517 nan 8.190 nan 0.000 0.434 149 I N 5.165 125.780 120.570 0.074 0.000 2.337 149 I HA 0.412 4.582 4.170 -0.000 0.000 0.285 149 I C 0.062 176.094 176.117 -0.142 0.000 1.041 149 I CA -0.331 60.984 61.300 0.025 0.000 1.199 149 I CB 0.877 38.915 38.000 0.063 0.000 1.370 149 I HN 0.505 nan 8.210 nan 0.000 0.470 150 K N 4.943 125.179 120.400 -0.272 0.000 2.183 150 K HA 0.391 4.711 4.320 -0.000 0.000 0.274 150 K C -0.430 176.011 176.600 -0.265 0.000 1.009 150 K CA -0.371 55.560 56.287 -0.593 0.000 0.888 150 K CB 1.067 33.050 32.500 -0.863 0.000 1.078 150 K HN 0.436 nan 8.250 nan 0.000 0.459 151 T N 4.479 118.903 114.554 -0.217 0.000 2.782 151 T HA 0.159 4.509 4.350 -0.000 0.000 0.298 151 T C 0.436 175.115 174.700 -0.035 0.000 0.944 151 T CA -0.706 61.362 62.100 -0.055 0.000 1.001 151 T CB 0.025 68.888 68.868 -0.008 0.000 0.932 151 T HN 0.493 nan 8.240 nan 0.000 0.524 152 V N 1.700 121.614 119.914 0.000 0.000 3.653 152 V HA 0.795 4.915 4.120 -0.000 0.000 0.282 152 V C 0.516 176.610 176.094 0.001 0.000 0.993 152 V CA -0.944 61.348 62.300 -0.013 0.000 0.986 152 V CB 0.978 32.776 31.823 -0.043 0.000 1.249 152 V HN 0.805 nan 8.190 nan 0.000 0.423 153 S N -1.304 114.345 115.700 -0.085 0.000 2.704 153 S HA 0.409 4.879 4.470 -0.000 0.000 0.305 153 S C 1.119 175.467 174.600 -0.419 0.000 1.107 153 S CA 0.178 58.290 58.200 -0.148 0.000 0.993 153 S CB 1.199 64.341 63.200 -0.096 0.000 1.110 153 S HN 1.183 nan 8.310 nan 0.000 0.534 154 S N 0.392 115.766 115.700 -0.543 0.000 2.419 154 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 154 S C 1.559 175.896 174.600 -0.438 0.000 1.019 154 S CA 1.494 59.221 58.200 -0.788 0.000 0.982 154 S CB -0.728 62.226 63.200 -0.410 0.000 0.789 154 S HN 0.705 nan 8.310 nan 0.000 0.490 155 E N 1.571 121.611 120.200 -0.266 0.000 2.028 155 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 155 E C 1.808 178.299 176.600 -0.180 0.000 0.988 155 E CA 1.272 57.566 56.400 -0.175 0.000 0.799 155 E CB -0.757 28.875 29.700 -0.113 0.000 0.755 155 E HN 0.606 nan 8.360 nan 0.000 0.447 156 D N 1.100 121.391 120.400 -0.182 0.000 2.116 156 D HA -0.128 4.512 4.640 -0.000 0.000 0.193 156 D C 2.179 178.355 176.300 -0.206 0.000 0.998 156 D CA 0.905 54.808 54.000 -0.162 0.000 0.836 156 D CB -0.397 40.326 40.800 -0.129 0.000 0.951 156 D HN -0.000 nan 8.370 nan 0.000 0.449 157 V N 1.422 121.167 119.914 -0.282 0.000 2.568 157 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 157 V C 2.450 178.430 176.094 -0.190 0.000 1.072 157 V CA 1.749 63.872 62.300 -0.295 0.000 1.084 157 V CB -0.676 30.899 31.823 -0.414 0.000 0.676 157 V HN 0.215 nan 8.190 nan 0.000 0.469 158 A N -1.000 121.710 122.820 -0.184 0.000 2.021 158 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 158 A C 2.277 179.820 177.584 -0.069 0.000 1.163 158 A CA 1.278 53.250 52.037 -0.108 0.000 0.676 158 A CB -0.271 18.652 19.000 -0.127 0.000 0.818 158 A HN 0.571 nan 8.150 nan 0.000 0.453 159 E N -0.819 119.318 120.200 -0.106 0.000 2.072 159 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 159 E C 1.931 178.456 176.600 -0.125 0.000 0.982 159 E CA 0.840 57.183 56.400 -0.095 0.000 0.803 159 E CB -0.153 29.491 29.700 -0.094 0.000 0.755 159 E HN 0.388 nan 8.360 nan 0.000 0.453 160 M N 0.282 119.758 119.600 -0.206 0.000 2.144 160 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 160 M C 1.827 177.962 176.300 -0.274 0.000 1.067 160 M CA 1.754 56.859 55.300 -0.324 0.000 1.095 160 M CB -0.917 31.431 32.600 -0.420 0.000 1.365 160 M HN 0.253 nan 8.290 nan 0.000 0.406 161 H N -1.114 117.875 119.070 -0.135 0.000 2.395 161 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 161 H C 1.878 177.186 175.328 -0.033 0.000 1.070 161 H CA 1.770 57.777 56.048 -0.068 0.000 1.356 161 H CB -0.105 29.603 29.762 -0.090 0.000 1.401 161 H HN 0.452 nan 8.280 nan 0.000 0.524 162 N N 0.038 118.765 118.700 0.046 0.000 2.142 162 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 162 N C 1.841 177.353 175.510 0.003 0.000 1.023 162 N CA 1.447 54.506 53.050 0.015 0.000 0.852 162 N CB 0.056 38.535 38.487 -0.013 0.000 0.998 162 N HN 0.468 nan 8.380 nan 0.000 0.424 163 I N -2.178 118.385 120.570 -0.012 0.000 2.716 163 I HA 0.039 4.209 4.170 -0.000 0.000 0.259 163 I C 1.793 177.977 176.117 0.112 0.000 1.172 163 I CA 0.421 61.740 61.300 0.032 0.000 1.478 163 I CB -0.177 37.838 38.000 0.025 0.000 1.104 163 I HN -0.016 nan 8.210 nan 0.000 0.439 164 L N 2.195 123.446 121.223 0.046 0.000 2.064 164 L HA -0.274 4.065 4.340 -0.000 0.000 0.216 164 L C 2.508 179.554 176.870 0.293 0.000 1.077 164 L CA 1.997 56.911 54.840 0.124 0.000 0.766 164 L CB -0.721 41.331 42.059 -0.012 0.000 0.890 164 L HN 0.306 nan 8.230 nan 0.000 0.435 165 K N -0.944 119.531 120.400 0.124 0.000 2.001 165 K HA -0.156 4.163 4.320 -0.000 0.000 0.208 165 K C 2.092 178.722 176.600 0.050 0.000 1.048 165 K CA 1.543 57.728 56.287 -0.170 0.000 0.932 165 K CB -0.278 31.946 32.500 -0.461 0.000 0.715 165 K HN 0.310 nan 8.250 nan 0.000 0.437 166 K N 0.483 120.961 120.400 0.130 0.000 2.026 166 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 166 K C 2.244 179.127 176.600 0.473 0.000 1.048 166 K CA 1.651 58.081 56.287 0.238 0.000 0.929 166 K CB -0.392 32.206 32.500 0.163 0.000 0.713 166 K HN 0.152 nan 8.250 nan 0.000 0.439 167 Y N 1.414 121.985 120.300 0.452 0.000 2.151 167 Y HA -0.347 4.203 4.550 -0.001 0.000 0.284 167 Y C 2.506 178.558 175.900 0.253 0.000 1.166 167 Y CA 1.951 60.304 58.100 0.422 0.000 1.163 167 Y CB -0.356 38.353 38.460 0.416 0.000 0.974 167 Y HN 0.245 nan 8.280 nan 0.000 0.511 168 H N -0.378 118.856 119.070 0.273 0.000 2.389 168 H HA -0.165 4.390 4.556 -0.000 0.000 0.299 168 H C 2.013 177.334 175.328 -0.011 0.000 1.081 168 H CA 1.859 57.957 56.048 0.084 0.000 1.345 168 H CB -0.020 29.895 29.762 0.255 0.000 1.393 168 H HN 0.415 nan 8.280 nan 0.000 0.520 169 Q N 0.455 120.318 119.800 0.105 0.000 2.167 169 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 169 Q C 2.382 178.373 176.000 -0.014 0.000 0.970 169 Q CA 1.496 57.317 55.803 0.031 0.000 0.855 169 Q CB -0.824 27.976 28.738 0.103 0.000 0.911 169 Q HN 0.566 nan 8.270 nan 0.000 0.438 170 F N -0.447 119.394 119.950 -0.182 0.000 2.075 170 F HA -0.206 4.322 4.527 0.001 0.000 0.297 170 F C 1.512 177.089 175.800 -0.371 0.000 1.113 170 F CA 0.810 58.633 58.000 -0.295 0.000 1.218 170 F CB 0.029 38.642 39.000 -0.644 0.000 0.984 170 F HN 0.074 nan 8.300 nan 0.000 0.472 171 I N 0.338 120.565 120.570 -0.572 0.000 2.423 171 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 171 I C 2.376 178.163 176.117 -0.549 0.000 1.151 171 I CA 0.927 61.825 61.300 -0.670 0.000 1.421 171 I CB -1.478 36.094 38.000 -0.714 0.000 1.079 171 I HN 0.120 nan 8.210 nan 0.000 0.431 172 V N 1.746 121.360 119.914 -0.500 0.000 2.358 172 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 172 V C 1.801 177.710 176.094 -0.308 0.000 1.047 172 V CA 1.785 63.837 62.300 -0.413 0.000 1.035 172 V CB -0.683 30.951 31.823 -0.315 0.000 0.658 172 V HN 0.560 nan 8.190 nan 0.000 0.452 173 E N -1.525 118.551 120.200 -0.207 0.000 2.336 173 E HA 0.113 4.463 4.350 -0.000 0.000 0.214 173 E C 0.600 177.160 176.600 -0.066 0.000 1.144 173 E CA 0.166 56.523 56.400 -0.071 0.000 1.294 173 E CB -0.144 29.557 29.700 0.001 0.000 1.263 173 E HN 0.592 nan 8.360 nan 0.000 0.439 174 C N -0.841 118.384 119.300 -0.125 0.000 4.154 174 C HA 0.163 4.623 4.460 -0.000 0.000 0.359 174 C C -0.116 174.887 174.990 0.023 0.000 1.702 174 C CA -0.433 58.481 59.018 -0.173 0.000 1.900 174 C CB -0.755 26.653 27.740 -0.552 0.000 3.051 174 C HN 0.661 nan 8.230 nan 0.000 0.670 175 H N 0.829 119.759 119.070 -0.233 0.000 2.770 175 H HA -0.069 4.487 4.556 -0.000 0.000 0.309 175 H C 1.312 176.554 175.328 -0.143 0.000 1.206 175 H CA 1.467 57.412 56.048 -0.172 0.000 1.147 175 H CB -1.688 28.005 29.762 -0.115 0.000 1.422 175 H HN 0.871 nan 8.280 nan 0.000 0.420 176 G N -0.176 108.559 108.800 -0.108 0.000 2.203 176 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.263 176 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.263 176 G C 0.096 175.046 174.900 0.083 0.000 1.012 176 G CA 0.421 45.559 45.100 0.063 0.000 0.749 176 G HN 0.775 nan 8.290 nan 0.000 0.512 177 N N 0.721 119.393 118.700 -0.048 0.000 2.621 177 N HA 0.581 5.321 4.740 -0.000 0.000 0.237 177 N C -0.009 175.419 175.510 -0.136 0.000 0.997 177 N CA 0.458 53.471 53.050 -0.063 0.000 0.918 177 N CB 0.848 39.306 38.487 -0.048 0.000 1.122 177 N HN 0.617 nan 8.380 nan 0.000 0.510 178 T N -0.660 113.819 114.554 -0.126 0.000 2.840 178 T HA 0.305 4.655 4.350 -0.000 0.000 0.317 178 T C 0.715 175.355 174.700 -0.100 0.000 1.401 178 T CA -0.789 61.230 62.100 -0.136 0.000 1.028 178 T CB 0.524 69.276 68.868 -0.193 0.000 1.317 178 T HN 0.139 nan 8.240 nan 0.000 0.495 179 L N 0.516 121.693 121.223 -0.076 0.000 2.591 179 L HA 0.325 4.664 4.340 -0.000 0.000 0.228 179 L C 0.734 177.570 176.870 -0.058 0.000 1.133 179 L CA -0.079 54.731 54.840 -0.051 0.000 0.880 179 L CB -0.352 41.677 42.059 -0.050 0.000 1.033 179 L HN 0.441 nan 8.230 nan 0.000 0.450 180 L N 0.982 122.168 121.223 -0.062 0.000 2.452 180 L HA 0.181 4.521 4.340 -0.000 0.000 0.267 180 L C -1.946 174.838 176.870 -0.144 0.000 1.188 180 L CA -1.758 53.057 54.840 -0.042 0.000 0.821 180 L CB 0.341 42.453 42.059 0.088 0.000 1.102 180 L HN -0.218 nan 8.230 nan 0.000 0.470 181 P HA 0.024 nan 4.420 nan 0.000 0.268 181 P C -1.327 175.556 177.300 -0.696 0.000 1.204 181 P CA 0.040 62.853 63.100 -0.479 0.000 0.768 181 P CB 0.365 31.706 31.700 -0.598 0.000 0.842 182 Q N 2.694 122.095 119.800 -0.665 0.000 2.456 182 Q HA 0.311 4.651 4.340 -0.000 0.000 0.234 182 Q C -0.669 175.115 176.000 -0.359 0.000 1.061 182 Q CA -0.275 55.042 55.803 -0.810 0.000 0.896 182 Q CB 0.051 27.756 28.738 -1.722 0.000 1.233 182 Q HN 0.414 nan 8.270 nan 0.000 0.506 183 F N 2.347 122.492 119.950 0.324 0.000 2.504 183 F HA 0.043 4.570 4.527 -0.001 0.000 0.369 183 F C 0.992 177.026 175.800 0.390 0.000 1.082 183 F CA -0.115 58.059 58.000 0.289 0.000 1.216 183 F CB 0.483 39.679 39.000 0.326 0.000 1.108 183 F HN 0.481 nan 8.300 nan 0.000 0.554 184 L N 2.654 124.036 121.223 0.265 0.000 2.556 184 L HA 0.445 4.785 4.340 -0.000 0.000 0.226 184 L C 0.923 177.682 176.870 -0.185 0.000 1.089 184 L CA -0.018 54.842 54.840 0.034 0.000 0.864 184 L CB 0.023 41.914 42.059 -0.280 0.000 1.067 184 L HN 0.789 nan 8.230 nan 0.000 0.477 185 G N 0.522 109.085 108.800 -0.395 0.000 2.442 185 G HA2 0.454 4.414 3.960 -0.000 0.000 0.296 185 G HA3 0.454 4.414 3.960 -0.000 0.000 0.296 185 G C -1.821 172.424 174.900 -1.092 0.000 1.564 185 G CA -0.531 44.016 45.100 -0.922 0.000 0.828 185 G HN -0.135 nan 8.290 nan 0.000 0.571 186 M N 1.556 120.305 119.600 -1.419 0.000 2.213 186 M HA 0.744 5.224 4.480 -0.000 0.000 0.286 186 M C -1.950 173.969 176.300 -0.635 0.000 1.008 186 M CA -0.775 54.056 55.300 -0.780 0.000 0.937 186 M CB 1.504 33.777 32.600 -0.545 0.000 1.600 186 M HN 0.588 nan 8.290 nan 0.000 0.450 187 Y N 1.815 122.101 120.300 -0.024 0.000 2.633 187 Y HA 0.685 5.235 4.550 0.000 0.000 0.339 187 Y C -0.503 175.269 175.900 -0.214 0.000 1.045 187 Y CA -1.067 56.889 58.100 -0.240 0.000 1.098 187 Y CB 1.592 39.844 38.460 -0.347 0.000 1.296 187 Y HN 0.600 nan 8.280 nan 0.000 0.494 188 R N 1.978 122.272 120.500 -0.344 0.000 2.521 188 R HA 0.517 4.857 4.340 -0.000 0.000 0.295 188 R C -2.300 173.746 176.300 -0.423 0.000 1.183 188 R CA -0.549 55.305 56.100 -0.409 0.000 0.957 188 R CB 0.458 30.447 30.300 -0.518 0.000 1.171 188 R HN 0.664 nan 8.270 nan 0.000 0.494 189 L N 2.441 123.507 121.223 -0.262 0.000 2.357 189 L HA 0.556 4.896 4.340 -0.000 0.000 0.273 189 L C 0.530 177.351 176.870 -0.082 0.000 1.080 189 L CA -0.426 54.362 54.840 -0.086 0.000 0.803 189 L CB 1.715 43.813 42.059 0.065 0.000 1.174 189 L HN 0.597 nan 8.230 nan 0.000 0.443 190 T N -0.630 113.921 114.554 -0.005 0.000 2.879 190 T HA 0.834 5.184 4.350 -0.000 0.000 0.290 190 T C -0.842 173.882 174.700 0.039 0.000 0.993 190 T CA -0.669 61.424 62.100 -0.012 0.000 0.975 190 T CB 1.241 70.091 68.868 -0.030 0.000 0.981 190 T HN 0.305 nan 8.240 nan 0.000 0.439 191 V N 2.395 122.320 119.914 0.019 0.000 2.686 191 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 191 V C -0.651 175.451 176.094 0.013 0.000 1.065 191 V CA -1.024 61.293 62.300 0.028 0.000 0.894 191 V CB 1.655 33.481 31.823 0.006 0.000 1.004 191 V HN 1.069 nan 8.190 nan 0.000 0.424 192 D N 3.083 123.492 120.400 0.015 0.000 2.746 192 D HA -0.180 4.460 4.640 -0.000 0.000 0.236 192 D C 1.365 177.668 176.300 0.005 0.000 1.129 192 D CA 1.503 55.508 54.000 0.008 0.000 0.691 192 D CB -1.215 39.589 40.800 0.006 0.000 1.077 192 D HN 1.641 nan 8.370 nan 0.000 0.432 193 G N -1.433 107.368 108.800 0.003 0.000 2.216 193 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.269 193 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.269 193 G C 0.491 175.389 174.900 -0.003 0.000 0.981 193 G CA 0.634 45.733 45.100 -0.002 0.000 0.658 193 G HN 0.669 nan 8.290 nan 0.000 0.539 194 V N 1.581 121.494 119.914 -0.002 0.000 2.385 194 V HA 0.316 4.436 4.120 -0.000 0.000 0.269 194 V C 0.614 176.695 176.094 -0.021 0.000 1.043 194 V CA -0.717 61.583 62.300 -0.001 0.000 0.906 194 V CB 1.328 33.154 31.823 0.006 0.000 0.995 194 V HN 0.380 nan 8.190 nan 0.000 0.467 195 E N 2.960 123.139 120.200 -0.034 0.000 2.354 195 E HA 0.440 4.790 4.350 -0.000 0.000 0.269 195 E C -0.475 176.062 176.600 -0.105 0.000 1.036 195 E CA -0.176 56.153 56.400 -0.118 0.000 0.876 195 E CB 1.321 30.925 29.700 -0.161 0.000 1.009 195 E HN 0.634 nan 8.360 nan 0.000 0.416 196 T N 2.252 116.688 114.554 -0.196 0.000 2.921 196 T HA 0.360 4.710 4.350 -0.000 0.000 0.297 196 T C -1.184 173.412 174.700 -0.174 0.000 1.013 196 T CA -0.661 61.391 62.100 -0.080 0.000 0.990 196 T CB 0.394 69.248 68.868 -0.023 0.000 1.023 196 T HN 0.234 nan 8.240 nan 0.000 0.447 197 Y N 2.209 122.528 120.300 0.031 0.000 2.387 197 Y HA 0.760 5.310 4.550 0.001 0.000 0.336 197 Y C 0.423 176.345 175.900 0.037 0.000 1.067 197 Y CA -1.109 57.022 58.100 0.051 0.000 1.114 197 Y CB 1.512 39.998 38.460 0.043 0.000 1.208 197 Y HN 0.362 nan 8.280 nan 0.000 0.458 198 M N 2.436 122.159 119.600 0.206 0.000 2.484 198 M HA 0.570 5.050 4.480 -0.000 0.000 0.289 198 M C -1.656 174.706 176.300 0.103 0.000 1.206 198 M CA -1.016 54.367 55.300 0.139 0.000 0.892 198 M CB 2.738 35.440 32.600 0.169 0.000 1.712 198 M HN 0.247 nan 8.290 nan 0.000 0.462 199 V N 2.896 122.836 119.914 0.045 0.000 2.385 199 V HA 0.278 4.398 4.120 -0.000 0.000 0.277 199 V C -0.367 175.772 176.094 0.074 0.000 1.012 199 V CA -0.735 61.568 62.300 0.004 0.000 0.832 199 V CB 1.592 33.412 31.823 -0.006 0.000 1.028 199 V HN 0.670 nan 8.190 nan 0.000 0.436 200 V N 4.657 124.636 119.914 0.109 0.000 2.637 200 V HA 0.578 4.698 4.120 -0.000 0.000 0.296 200 V C 0.595 176.789 176.094 0.167 0.000 1.046 200 V CA 0.257 62.668 62.300 0.185 0.000 1.066 200 V CB 1.271 33.294 31.823 0.333 0.000 0.968 200 V HN 1.013 nan 8.190 nan 0.000 0.483 201 T N 1.874 116.536 114.554 0.180 0.000 2.982 201 T HA 0.493 4.843 4.350 -0.000 0.000 0.321 201 T C -0.597 174.224 174.700 0.203 0.000 1.229 201 T CA -1.042 61.135 62.100 0.128 0.000 1.044 201 T CB 1.351 70.239 68.868 0.034 0.000 1.184 201 T HN 0.738 nan 8.240 nan 0.000 0.477 202 R N 2.580 123.195 120.500 0.191 0.000 2.538 202 R HA 0.185 4.525 4.340 -0.000 0.000 0.282 202 R C 0.525 176.851 176.300 0.044 0.000 1.009 202 R CA -0.249 55.996 56.100 0.240 0.000 1.063 202 R CB 0.283 30.659 30.300 0.128 0.000 0.945 202 R HN 0.785 nan 8.270 nan 0.000 0.414 203 N N 3.129 121.828 118.700 -0.002 0.000 2.467 203 N HA -0.018 4.722 4.740 -0.000 0.000 0.262 203 N C 0.686 176.115 175.510 -0.136 0.000 1.234 203 N CA -0.414 52.582 53.050 -0.089 0.000 0.952 203 N CB 0.910 39.329 38.487 -0.114 0.000 1.158 203 N HN 0.323 nan 8.380 nan 0.000 0.463 204 V N 0.099 119.870 119.914 -0.238 0.000 2.270 204 V HA -0.047 4.073 4.120 -0.000 0.000 0.245 204 V C 1.017 177.065 176.094 -0.077 0.000 1.043 204 V CA 1.140 63.336 62.300 -0.173 0.000 1.014 204 V CB -0.778 30.870 31.823 -0.292 0.000 0.645 204 V HN 0.544 nan 8.190 nan 0.000 0.447 205 F N 1.002 120.776 119.950 -0.293 0.000 2.406 205 F HA 0.330 4.857 4.527 -0.000 0.000 0.327 205 F C 1.147 176.536 175.800 -0.685 0.000 1.153 205 F CA -0.579 56.960 58.000 -0.767 0.000 1.218 205 F CB 0.475 39.162 39.000 -0.523 0.000 1.215 205 F HN 0.084 nan 8.300 nan 0.000 0.570 206 S N 0.078 115.306 115.700 -0.787 0.000 2.617 206 S HA 0.041 4.511 4.470 -0.000 0.000 0.269 206 S C 0.793 175.275 174.600 -0.197 0.000 1.292 206 S CA -0.709 57.287 58.200 -0.339 0.000 1.010 206 S CB 0.793 63.839 63.200 -0.256 0.000 0.944 206 S HN 0.795 nan 8.310 nan 0.000 0.536 207 H N 0.938 119.908 119.070 -0.167 0.000 2.547 207 H HA 0.206 4.761 4.556 -0.000 0.000 0.272 207 H C 1.563 176.827 175.328 -0.107 0.000 0.989 207 H CA 0.577 56.538 56.048 -0.145 0.000 1.214 207 H CB -0.043 29.615 29.762 -0.174 0.000 1.389 207 H HN 0.670 nan 8.280 nan 0.000 0.577 208 R N 0.557 120.708 120.500 -0.581 0.000 2.009 208 R HA 0.271 4.611 4.340 -0.000 0.000 0.206 208 R C 0.562 176.716 176.300 -0.243 0.000 1.356 208 R CA -0.188 55.660 56.100 -0.419 0.000 1.088 208 R CB 0.278 30.276 30.300 -0.503 0.000 0.959 208 R HN 0.090 nan 8.270 nan 0.000 0.469 209 L N 2.672 123.731 121.223 -0.273 0.000 2.514 209 L HA 0.071 4.411 4.340 -0.000 0.000 0.280 209 L C 0.009 176.739 176.870 -0.233 0.000 1.223 209 L CA 0.009 54.648 54.840 -0.336 0.000 0.864 209 L CB 0.613 42.352 42.059 -0.533 0.000 1.118 209 L HN 0.417 nan 8.230 nan 0.000 0.494 210 T N -0.191 114.292 114.554 -0.119 0.000 2.837 210 T HA 0.399 4.749 4.350 -0.000 0.000 0.285 210 T C -0.037 174.565 174.700 -0.163 0.000 0.984 210 T CA -0.826 61.222 62.100 -0.087 0.000 1.049 210 T CB 1.777 70.631 68.868 -0.023 0.000 0.947 210 T HN 0.230 nan 8.240 nan 0.000 0.472 211 V N 4.427 124.226 119.914 -0.192 0.000 2.356 211 V HA 0.090 4.210 4.120 -0.000 0.000 0.258 211 V C 1.150 177.157 176.094 -0.145 0.000 1.065 211 V CA -0.354 61.805 62.300 -0.235 0.000 0.935 211 V CB -0.452 31.042 31.823 -0.548 0.000 1.061 211 V HN 0.880 nan 8.190 nan 0.000 0.484 212 H N 3.805 122.889 119.070 0.024 0.000 2.363 212 H HA 0.092 4.648 4.556 -0.000 0.000 0.301 212 H C 1.284 176.612 175.328 -0.000 0.000 1.074 212 H CA 0.957 57.008 56.048 0.006 0.000 1.354 212 H CB 0.338 30.095 29.762 -0.008 0.000 1.397 212 H HN 0.457 nan 8.280 nan 0.000 0.516 213 R N 0.636 121.208 120.500 0.121 0.000 2.575 213 R HA 0.323 4.663 4.340 -0.000 0.000 0.293 213 R C -0.865 175.405 176.300 -0.048 0.000 0.983 213 R CA -0.550 55.588 56.100 0.063 0.000 0.887 213 R CB 2.012 32.416 30.300 0.174 0.000 1.184 213 R HN 0.004 nan 8.270 nan 0.000 0.445 214 K N 3.041 123.302 120.400 -0.232 0.000 2.238 214 K HA 0.430 4.750 4.320 -0.000 0.000 0.239 214 K C -1.592 174.755 176.600 -0.422 0.000 0.987 214 K CA -0.557 55.610 56.287 -0.200 0.000 0.857 214 K CB 1.195 33.616 32.500 -0.131 0.000 1.154 214 K HN 0.519 nan 8.250 nan 0.000 0.439 215 Y N -0.342 120.056 120.300 0.163 0.000 2.597 215 Y HA 0.195 4.745 4.550 -0.000 0.000 0.340 215 Y C -0.685 175.270 175.900 0.092 0.000 1.097 215 Y CA -0.866 57.324 58.100 0.149 0.000 1.037 215 Y CB 2.182 40.719 38.460 0.129 0.000 1.305 215 Y HN 0.543 nan 8.280 nan 0.000 0.463 216 D N 2.624 123.163 120.400 0.231 0.000 2.739 216 D HA 0.215 4.855 4.640 -0.000 0.000 0.335 216 D C -1.281 175.053 176.300 0.055 0.000 1.216 216 D CA -0.074 54.002 54.000 0.126 0.000 0.808 216 D CB 0.429 41.283 40.800 0.090 0.000 1.121 216 D HN 0.528 nan 8.370 nan 0.000 0.499 217 L N 2.656 123.854 121.223 -0.041 0.000 2.600 217 L HA 0.086 4.426 4.340 -0.000 0.000 0.278 217 L C 1.648 178.390 176.870 -0.214 0.000 1.139 217 L CA 0.115 54.790 54.840 -0.274 0.000 0.933 217 L CB 0.319 42.066 42.059 -0.521 0.000 1.266 217 L HN -0.065 nan 8.230 nan 0.000 0.471 218 K N 2.238 122.547 120.400 -0.152 0.000 2.243 218 K HA 0.096 4.416 4.320 -0.000 0.000 0.201 218 K C 1.641 178.245 176.600 0.008 0.000 1.051 218 K CA 0.658 56.975 56.287 0.050 0.000 0.970 218 K CB 0.048 32.598 32.500 0.083 0.000 0.755 218 K HN 0.857 nan 8.250 nan 0.000 0.465 219 G N 1.416 109.971 108.800 -0.409 0.000 2.205 219 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 219 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 219 G C 0.355 175.283 174.900 0.047 0.000 0.980 219 G CA 0.486 45.337 45.100 -0.416 0.000 0.632 219 G HN 0.469 nan 8.290 nan 0.000 0.533 220 S N 0.775 116.550 115.700 0.125 0.000 2.568 220 S HA 0.467 4.937 4.470 -0.000 0.000 0.282 220 S C 0.731 175.391 174.600 0.100 0.000 1.338 220 S CA 0.739 59.013 58.200 0.122 0.000 1.045 220 S CB 0.942 64.147 63.200 0.009 0.000 0.873 220 S HN 1.721 nan 8.310 nan 0.000 0.516 221 T N 0.380 114.989 114.554 0.092 0.000 2.829 221 T HA 0.234 4.584 4.350 -0.000 0.000 0.293 221 T C 0.360 175.100 174.700 0.067 0.000 0.970 221 T CA -0.795 61.359 62.100 0.090 0.000 1.168 221 T CB -0.620 68.288 68.868 0.067 0.000 0.911 221 T HN 0.949 nan 8.240 nan 0.000 0.535 222 V N 3.158 123.123 119.914 0.085 0.000 3.244 222 V HA 0.035 4.154 4.120 -0.000 0.000 0.280 222 V C 1.023 177.145 176.094 0.047 0.000 1.287 222 V CA 1.203 63.546 62.300 0.072 0.000 1.348 222 V CB -2.467 29.398 31.823 0.070 0.000 0.771 222 V HN 1.346 nan 8.190 nan 0.000 0.392 223 A N 5.360 128.206 122.820 0.043 0.000 2.686 223 A HA 0.627 4.946 4.320 -0.000 0.000 0.178 223 A C 0.473 178.077 177.584 0.034 0.000 1.076 223 A CA -0.085 51.969 52.037 0.028 0.000 1.681 223 A CB 0.507 19.513 19.000 0.010 0.000 2.250 223 A HN 0.614 nan 8.150 nan 0.000 0.846 224 R N 1.659 122.176 120.500 0.029 0.000 2.216 224 R HA 0.383 4.723 4.340 -0.000 0.000 0.332 224 R C -1.150 175.181 176.300 0.052 0.000 1.056 224 R CA 0.533 56.656 56.100 0.038 0.000 0.901 224 R CB 0.124 30.442 30.300 0.029 0.000 1.039 224 R HN 0.720 nan 8.270 nan 0.000 0.456 225 E N 3.546 123.789 120.200 0.071 0.000 2.722 225 E HA 0.281 4.631 4.350 -0.000 0.000 0.324 225 E C -1.839 174.835 176.600 0.123 0.000 1.060 225 E CA -0.502 55.956 56.400 0.097 0.000 0.902 225 E CB -0.001 29.756 29.700 0.095 0.000 1.302 225 E HN 0.622 nan 8.360 nan 0.000 0.401 226 A N 1.017 123.912 122.820 0.125 0.000 4.056 226 A HA 0.628 4.948 4.320 -0.000 0.000 0.277 226 A C -0.742 176.927 177.584 0.141 0.000 1.037 226 A CA -0.132 51.985 52.037 0.134 0.000 0.572 226 A CB 0.047 19.105 19.000 0.096 0.000 1.685 226 A HN 0.731 nan 8.150 nan 0.000 0.799 227 S N 0.531 116.298 115.700 0.112 0.000 2.784 227 S HA 0.357 4.827 4.470 -0.000 0.000 0.322 227 S C -0.355 174.305 174.600 0.100 0.000 1.234 227 S CA 1.129 59.394 58.200 0.109 0.000 1.064 227 S CB -0.099 63.142 63.200 0.069 0.000 0.787 227 S HN 0.895 nan 8.310 nan 0.000 0.506 228 D N 1.228 121.698 120.400 0.115 0.000 2.636 228 D HA 0.376 5.016 4.640 -0.000 0.000 0.275 228 D C 0.649 176.994 176.300 0.076 0.000 1.130 228 D CA -0.948 53.102 54.000 0.083 0.000 1.031 228 D CB 1.062 41.907 40.800 0.075 0.000 1.451 228 D HN 0.414 nan 8.370 nan 0.000 0.505 229 K N -0.074 120.358 120.400 0.053 0.000 2.209 229 K HA -0.117 4.202 4.320 -0.000 0.000 0.204 229 K C 1.408 178.035 176.600 0.045 0.000 1.048 229 K CA 1.011 57.325 56.287 0.045 0.000 0.940 229 K CB 0.033 32.551 32.500 0.031 0.000 0.729 229 K HN 0.405 nan 8.250 nan 0.000 0.451 230 E N 1.317 121.538 120.200 0.036 0.000 2.086 230 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 230 E C 1.821 178.441 176.600 0.034 0.000 1.012 230 E CA 1.338 57.738 56.400 0.000 0.000 0.812 230 E CB -0.062 29.616 29.700 -0.037 0.000 0.743 230 E HN 0.254 nan 8.360 nan 0.000 0.453 231 K N -0.020 120.477 120.400 0.161 0.000 2.173 231 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 231 K C 1.207 177.923 176.600 0.193 0.000 1.046 231 K CA 1.126 57.615 56.287 0.337 0.000 0.929 231 K CB -0.038 32.637 32.500 0.291 0.000 0.720 231 K HN 0.030 nan 8.250 nan 0.000 0.453 232 A N 1.584 124.467 122.820 0.106 0.000 3.159 232 A HA 0.157 4.477 4.320 -0.000 0.000 0.301 232 A C -0.057 177.552 177.584 0.042 0.000 1.271 232 A CA -0.370 51.708 52.037 0.069 0.000 0.998 232 A CB -0.007 19.026 19.000 0.055 0.000 1.101 232 A HN 0.069 nan 8.150 nan 0.000 0.610 233 K N -0.569 119.848 120.400 0.029 0.000 2.331 233 K HA 0.308 4.628 4.320 -0.000 0.000 0.238 233 K C -0.174 176.424 176.600 -0.004 0.000 1.058 233 K CA -0.593 55.695 56.287 0.001 0.000 0.871 233 K CB 1.039 33.524 32.500 -0.026 0.000 1.292 233 K HN 0.160 nan 8.250 nan 0.000 0.470 234 D N 0.453 120.848 120.400 -0.009 0.000 2.108 234 D HA -0.183 4.457 4.640 -0.000 0.000 0.190 234 D C 0.395 176.684 176.300 -0.018 0.000 0.995 234 D CA 1.528 55.526 54.000 -0.004 0.000 0.834 234 D CB -0.001 40.798 40.800 -0.002 0.000 0.967 234 D HN 0.108 nan 8.370 nan 0.000 0.446 235 L N 0.878 122.070 121.223 -0.053 0.000 2.529 235 L HA 0.346 4.686 4.340 -0.000 0.000 0.260 235 L C -2.743 174.005 176.870 -0.203 0.000 0.997 235 L CA -1.789 52.993 54.840 -0.097 0.000 0.885 235 L CB 2.247 44.268 42.059 -0.062 0.000 1.185 235 L HN -0.294 nan 8.230 nan 0.000 0.442 236 P HA 0.246 nan 4.420 nan 0.000 0.271 236 P C -0.708 176.086 177.300 -0.843 0.000 1.216 236 P CA -0.063 62.664 63.100 -0.623 0.000 0.776 236 P CB 0.549 31.700 31.700 -0.916 0.000 0.881 237 T N 3.721 117.953 114.554 -0.536 0.000 3.598 237 T HA 0.307 4.657 4.350 -0.000 0.000 0.343 237 T C 0.208 174.750 174.700 -0.263 0.000 1.697 237 T CA -0.267 61.624 62.100 -0.348 0.000 1.247 237 T CB -1.295 67.483 68.868 -0.149 0.000 1.210 237 T HN 0.162 nan 8.240 nan 0.000 0.820 238 F N 2.280 122.187 119.950 -0.072 0.000 2.589 238 F HA 0.206 4.732 4.527 -0.001 0.000 0.352 238 F C 1.376 177.278 175.800 0.170 0.000 1.168 238 F CA -0.459 57.554 58.000 0.022 0.000 1.353 238 F CB 0.723 39.703 39.000 -0.034 0.000 1.116 238 F HN 0.057 nan 8.300 nan 0.000 0.608 239 K N 1.328 121.967 120.400 0.399 0.000 2.450 239 K HA 0.232 4.552 4.320 -0.000 0.000 0.248 239 K C 0.502 177.286 176.600 0.306 0.000 1.056 239 K CA -0.621 55.836 56.287 0.283 0.000 0.974 239 K CB 0.343 32.947 32.500 0.173 0.000 1.334 239 K HN 0.449 nan 8.250 nan 0.000 0.516 240 D N 1.037 121.528 120.400 0.150 0.000 2.269 240 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 240 D C 1.375 177.882 176.300 0.346 0.000 1.007 240 D CA 1.869 55.955 54.000 0.143 0.000 0.855 240 D CB -0.089 40.710 40.800 -0.000 0.000 0.979 240 D HN 0.397 nan 8.370 nan 0.000 0.452 241 N N 0.426 119.282 118.700 0.260 0.000 2.289 241 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 241 N C 1.075 176.709 175.510 0.206 0.000 1.016 241 N CA 0.793 53.978 53.050 0.225 0.000 0.872 241 N CB -0.235 38.344 38.487 0.154 0.000 0.973 241 N HN 0.232 nan 8.380 nan 0.000 0.433 242 D N 0.023 120.569 120.400 0.243 0.000 2.084 242 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 242 D C 1.669 178.125 176.300 0.260 0.000 0.990 242 D CA 0.638 54.764 54.000 0.210 0.000 0.826 242 D CB -0.515 40.442 40.800 0.262 0.000 0.971 242 D HN 0.259 nan 8.370 nan 0.000 0.453 243 F N 0.697 120.771 119.950 0.208 0.000 2.171 243 F HA -0.140 4.386 4.527 -0.000 0.000 0.300 243 F C 2.005 177.790 175.800 -0.026 0.000 1.090 243 F CA 0.705 58.700 58.000 -0.008 0.000 1.293 243 F CB -0.049 38.770 39.000 -0.300 0.000 1.013 243 F HN -0.096 nan 8.300 nan 0.000 0.486 244 L N 1.775 123.155 121.223 0.262 0.000 2.056 244 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 244 L C 2.206 179.043 176.870 -0.056 0.000 1.078 244 L CA 2.188 57.083 54.840 0.093 0.000 0.749 244 L CB -1.281 40.889 42.059 0.185 0.000 0.901 244 L HN 0.431 nan 8.230 nan 0.000 0.433 245 N N -0.768 117.924 118.700 -0.012 0.000 2.396 245 N HA -0.187 4.553 4.740 -0.000 0.000 0.180 245 N C 1.332 176.792 175.510 -0.083 0.000 1.028 245 N CA 1.247 54.273 53.050 -0.039 0.000 0.893 245 N CB -0.711 37.771 38.487 -0.008 0.000 0.967 245 N HN 0.486 nan 8.380 nan 0.000 0.440 246 E N -0.186 119.943 120.200 -0.119 0.000 2.526 246 E HA 0.089 4.439 4.350 -0.000 0.000 0.198 246 E C 0.652 177.134 176.600 -0.197 0.000 1.091 246 E CA 0.223 56.539 56.400 -0.141 0.000 0.880 246 E CB -0.565 29.059 29.700 -0.127 0.000 0.873 246 E HN 0.560 nan 8.360 nan 0.000 0.527 247 G N 2.121 110.790 108.800 -0.218 0.000 2.337 247 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.290 247 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.290 247 G C 0.148 174.866 174.900 -0.303 0.000 1.003 247 G CA 0.106 45.077 45.100 -0.216 0.000 0.825 247 G HN 0.229 nan 8.290 nan 0.000 0.509 248 Q N -0.506 118.982 119.800 -0.519 0.000 3.383 248 Q HA -0.076 4.264 4.340 -0.000 0.000 0.396 248 Q C 0.638 176.354 176.000 -0.473 0.000 1.054 248 Q CA 1.317 56.712 55.803 -0.679 0.000 1.234 248 Q CB 0.200 27.929 28.738 -1.683 0.000 1.085 248 Q HN 0.617 nan 8.270 nan 0.000 0.473 249 K N 2.999 123.211 120.400 -0.314 0.000 2.276 249 K HA 0.368 4.688 4.320 -0.000 0.000 0.285 249 K C -0.049 176.245 176.600 -0.510 0.000 1.062 249 K CA -0.327 55.732 56.287 -0.379 0.000 0.918 249 K CB 0.919 33.399 32.500 -0.033 0.000 1.055 249 K HN 0.291 nan 8.250 nan 0.000 0.477 250 L N 4.814 125.556 121.223 -0.802 0.000 2.448 250 L HA 0.187 4.527 4.340 -0.000 0.000 0.257 250 L C -1.429 175.042 176.870 -0.665 0.000 1.504 250 L CA -0.446 53.913 54.840 -0.803 0.000 0.852 250 L CB 0.215 41.922 42.059 -0.587 0.000 1.051 250 L HN 0.797 nan 8.230 nan 0.000 0.518 251 H N 0.224 119.245 119.070 -0.082 0.000 2.820 251 H HA 0.312 4.868 4.556 0.000 0.000 0.278 251 H C 1.141 176.487 175.328 0.029 0.000 1.142 251 H CA -0.470 55.565 56.048 -0.021 0.000 1.346 251 H CB 1.080 30.857 29.762 0.024 0.000 1.438 251 H HN 0.107 nan 8.280 nan 0.000 0.473 252 V N 2.260 122.165 119.914 -0.014 0.000 3.174 252 V HA 0.269 4.388 4.120 -0.000 0.000 0.254 252 V C 1.507 177.563 176.094 -0.064 0.000 1.120 252 V CA 1.106 63.357 62.300 -0.083 0.000 1.114 252 V CB -0.375 31.273 31.823 -0.292 0.000 0.756 252 V HN 1.161 nan 8.190 nan 0.000 0.467 253 G N 0.230 109.020 108.800 -0.017 0.000 2.342 253 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.220 253 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.220 253 G C 0.073 174.966 174.900 -0.012 0.000 1.243 253 G CA 0.162 45.255 45.100 -0.010 0.000 1.083 253 G HN 0.135 nan 8.290 nan 0.000 0.500 254 E N -0.942 119.254 120.200 -0.007 0.000 2.572 254 E HA 0.220 4.570 4.350 -0.000 0.000 0.220 254 E C 1.661 178.264 176.600 0.006 0.000 0.945 254 E CA 0.831 57.232 56.400 0.002 0.000 1.070 254 E CB 0.480 30.183 29.700 0.005 0.000 1.090 254 E HN 0.384 nan 8.360 nan 0.000 0.506 255 E N -0.145 120.054 120.200 -0.002 0.000 2.099 255 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 255 E C 1.760 178.363 176.600 0.007 0.000 0.962 255 E CA 1.219 57.621 56.400 0.003 0.000 0.826 255 E CB -0.096 29.603 29.700 -0.002 0.000 0.788 255 E HN 0.039 nan 8.360 nan 0.000 0.461 256 S N -0.505 115.179 115.700 -0.025 0.000 2.439 256 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 256 S C 1.843 176.439 174.600 -0.006 0.000 1.029 256 S CA 0.980 59.152 58.200 -0.048 0.000 0.946 256 S CB -0.267 62.818 63.200 -0.190 0.000 0.797 256 S HN 0.271 nan 8.310 nan 0.000 0.504 257 K N 1.230 121.616 120.400 -0.023 0.000 2.147 257 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 257 K C 2.188 178.882 176.600 0.156 0.000 1.049 257 K CA 1.306 57.623 56.287 0.050 0.000 0.936 257 K CB -0.188 32.315 32.500 0.005 0.000 0.722 257 K HN 0.290 nan 8.250 nan 0.000 0.446 258 K N 0.761 121.221 120.400 0.100 0.000 2.001 258 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 258 K C 1.593 178.264 176.600 0.118 0.000 1.048 258 K CA 2.041 58.385 56.287 0.095 0.000 0.932 258 K CB -0.147 32.387 32.500 0.057 0.000 0.715 258 K HN 0.281 nan 8.250 nan 0.000 0.437 259 N N -0.138 118.634 118.700 0.120 0.000 2.205 259 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 259 N C 1.667 177.286 175.510 0.183 0.000 1.015 259 N CA 1.271 54.395 53.050 0.123 0.000 0.862 259 N CB -0.209 38.346 38.487 0.112 0.000 0.986 259 N HN 0.176 nan 8.380 nan 0.000 0.429 260 F N 1.668 121.687 119.950 0.115 0.000 2.074 260 F HA 0.016 4.543 4.527 0.000 0.000 0.293 260 F C 1.839 177.704 175.800 0.108 0.000 1.116 260 F CA 1.058 59.153 58.000 0.159 0.000 1.212 260 F CB -0.342 38.836 39.000 0.296 0.000 0.998 260 F HN -0.098 nan 8.300 nan 0.000 0.471 261 L N 0.324 121.661 121.223 0.190 0.000 2.187 261 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 261 L C 2.289 179.140 176.870 -0.030 0.000 1.100 261 L CA 1.518 56.376 54.840 0.031 0.000 0.765 261 L CB -0.669 41.488 42.059 0.163 0.000 0.904 261 L HN 0.306 nan 8.230 nan 0.000 0.437 262 E N -0.244 119.959 120.200 0.006 0.000 2.208 262 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 262 E C 2.079 178.665 176.600 -0.023 0.000 0.988 262 E CA 0.673 57.076 56.400 0.005 0.000 0.828 262 E CB 0.149 29.864 29.700 0.024 0.000 0.763 262 E HN 0.461 nan 8.360 nan 0.000 0.478 263 K N 0.707 121.064 120.400 -0.071 0.000 1.984 263 K HA -0.152 4.167 4.320 -0.000 0.000 0.209 263 K C 2.221 178.770 176.600 -0.085 0.000 1.046 263 K CA 0.823 57.062 56.287 -0.080 0.000 0.934 263 K CB -0.326 32.094 32.500 -0.133 0.000 0.717 263 K HN -0.000 nan 8.250 nan 0.000 0.438 264 L N 2.415 123.519 121.223 -0.198 0.000 2.034 264 L HA -0.309 4.031 4.340 -0.000 0.000 0.217 264 L C 2.300 179.161 176.870 -0.015 0.000 1.077 264 L CA 1.933 56.692 54.840 -0.135 0.000 0.769 264 L CB -0.451 41.487 42.059 -0.202 0.000 0.890 264 L HN 0.137 nan 8.230 nan 0.000 0.435 265 K N -0.180 120.219 120.400 -0.002 0.000 2.044 265 K HA -0.267 4.052 4.320 -0.000 0.000 0.210 265 K C 2.223 178.848 176.600 0.041 0.000 1.049 265 K CA 2.112 58.419 56.287 0.033 0.000 0.927 265 K CB -0.188 32.331 32.500 0.032 0.000 0.713 265 K HN 0.606 nan 8.250 nan 0.000 0.443 266 R N -0.324 120.211 120.500 0.057 0.000 2.193 266 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 266 R C 1.274 177.644 176.300 0.116 0.000 1.055 266 R CA 1.348 57.510 56.100 0.104 0.000 0.995 266 R CB -0.059 30.341 30.300 0.167 0.000 0.893 266 R HN 0.147 nan 8.270 nan 0.000 0.459 267 D N 1.197 121.657 120.400 0.100 0.000 2.107 267 D HA -0.072 4.568 4.640 -0.000 0.000 0.204 267 D C 2.100 178.371 176.300 -0.047 0.000 0.978 267 D CA 1.425 55.465 54.000 0.067 0.000 0.852 267 D CB -0.342 40.469 40.800 0.018 0.000 1.008 267 D HN 0.062 nan 8.370 nan 0.000 0.458 268 V N 1.275 121.125 119.914 -0.107 0.000 2.568 268 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 268 V C 2.316 178.370 176.094 -0.066 0.000 1.072 268 V CA 1.600 63.800 62.300 -0.166 0.000 1.084 268 V CB -0.524 31.271 31.823 -0.047 0.000 0.676 268 V HN 0.222 nan 8.190 nan 0.000 0.469 269 E N -0.330 119.855 120.200 -0.025 0.000 2.112 269 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 269 E C 2.038 178.596 176.600 -0.071 0.000 0.979 269 E CA 1.034 57.420 56.400 -0.022 0.000 0.814 269 E CB -0.104 29.599 29.700 0.005 0.000 0.762 269 E HN 0.623 nan 8.360 nan 0.000 0.460 270 F N 1.351 121.130 119.950 -0.285 0.000 2.113 270 F HA -0.149 4.378 4.527 0.001 0.000 0.297 270 F C 1.806 177.435 175.800 -0.284 0.000 1.103 270 F CA 1.328 59.069 58.000 -0.431 0.000 1.248 270 F CB -0.237 38.186 39.000 -0.962 0.000 0.999 270 F HN -0.040 nan 8.300 nan 0.000 0.475 271 L N 0.414 121.505 121.223 -0.220 0.000 2.079 271 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 271 L C 2.854 179.594 176.870 -0.216 0.000 1.081 271 L CA 1.176 55.858 54.840 -0.264 0.000 0.752 271 L CB -1.413 40.498 42.059 -0.248 0.000 0.896 271 L HN 0.330 nan 8.230 nan 0.000 0.433 272 A N -0.532 122.205 122.820 -0.139 0.000 1.902 272 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 272 A C 2.307 179.813 177.584 -0.131 0.000 1.181 272 A CA 1.541 53.535 52.037 -0.071 0.000 0.623 272 A CB -0.598 18.387 19.000 -0.025 0.000 0.818 272 A HN 0.465 nan 8.150 nan 0.000 0.443 273 Q N -0.180 119.490 119.800 -0.216 0.000 2.297 273 Q HA -0.149 4.191 4.340 -0.000 0.000 0.208 273 Q C -0.461 175.390 176.000 -0.248 0.000 0.981 273 Q CA 1.315 56.981 55.803 -0.229 0.000 0.876 273 Q CB -0.264 28.297 28.738 -0.295 0.000 0.921 273 Q HN 0.661 nan 8.270 nan 0.000 0.446 274 L N -0.409 120.630 121.223 -0.306 0.000 2.490 274 L HA 0.420 4.760 4.340 -0.000 0.000 0.256 274 L C -0.361 176.419 176.870 -0.150 0.000 1.089 274 L CA -0.797 53.897 54.840 -0.243 0.000 0.916 274 L CB 1.090 42.947 42.059 -0.336 0.000 1.188 274 L HN -0.155 nan 8.230 nan 0.000 0.476 275 K N 3.100 123.451 120.400 -0.082 0.000 4.678 275 K HA -0.171 4.149 4.320 -0.000 0.000 0.256 275 K C -0.479 176.125 176.600 0.006 0.000 0.721 275 K CA 0.473 56.744 56.287 -0.026 0.000 0.722 275 K CB -0.065 32.420 32.500 -0.025 0.000 2.169 275 K HN 0.594 nan 8.250 nan 0.000 0.381 276 I N 5.134 125.740 120.570 0.059 0.000 2.315 276 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 276 I C 0.676 176.924 176.117 0.219 0.000 1.006 276 I CA -0.657 60.723 61.300 0.133 0.000 1.265 276 I CB 1.144 39.224 38.000 0.133 0.000 1.387 276 I HN 0.485 nan 8.210 nan 0.000 0.475 277 M N 5.544 125.230 119.600 0.144 0.000 2.268 277 M HA 0.024 4.504 4.480 -0.000 0.000 0.349 277 M C -0.088 176.291 176.300 0.132 0.000 1.485 277 M CA 0.097 55.456 55.300 0.098 0.000 1.094 277 M CB -0.597 32.031 32.600 0.048 0.000 1.843 277 M HN 0.382 nan 8.290 nan 0.000 0.460 278 D N 3.021 123.444 120.400 0.038 0.000 6.046 278 D HA -0.204 4.436 4.640 -0.000 0.000 0.178 278 D C -1.196 175.190 176.300 0.145 0.000 1.205 278 D CA 1.184 55.198 54.000 0.023 0.000 0.863 278 D CB -1.107 39.622 40.800 -0.118 0.000 1.299 278 D HN 0.458 nan 8.370 nan 0.000 0.724 279 Y N -0.714 119.781 120.300 0.325 0.000 2.457 279 Y HA 0.733 5.283 4.550 -0.000 0.000 0.333 279 Y C 0.407 176.356 175.900 0.083 0.000 1.119 279 Y CA -1.485 56.665 58.100 0.084 0.000 1.143 279 Y CB 1.332 39.735 38.460 -0.095 0.000 1.230 279 Y HN 0.127 nan 8.280 nan 0.000 0.469 280 S N 2.034 117.918 115.700 0.307 0.000 2.745 280 S HA 0.734 5.204 4.470 -0.000 0.000 0.306 280 S C -1.487 173.400 174.600 0.478 0.000 1.137 280 S CA -1.017 57.428 58.200 0.408 0.000 0.900 280 S CB 1.879 65.217 63.200 0.230 0.000 1.176 280 S HN 0.909 nan 8.310 nan 0.000 0.520 281 L N 1.215 122.714 121.223 0.460 0.000 2.287 281 L HA 0.579 4.919 4.340 -0.000 0.000 0.287 281 L C -0.958 176.030 176.870 0.196 0.000 1.022 281 L CA -0.769 54.286 54.840 0.357 0.000 0.814 281 L CB 1.018 43.226 42.059 0.248 0.000 1.217 281 L HN 0.767 nan 8.230 nan 0.000 0.420 282 L N 5.972 127.318 121.223 0.204 0.000 2.331 282 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 282 L C -1.012 176.046 176.870 0.313 0.000 1.106 282 L CA -0.472 54.500 54.840 0.221 0.000 0.824 282 L CB 1.497 43.636 42.059 0.134 0.000 1.142 282 L HN 0.452 nan 8.230 nan 0.000 0.443 283 V N 3.875 124.016 119.914 0.378 0.000 2.443 283 V HA 0.555 4.675 4.120 -0.000 0.000 0.293 283 V C 0.292 176.652 176.094 0.443 0.000 1.021 283 V CA -0.535 62.004 62.300 0.398 0.000 0.848 283 V CB 1.613 33.607 31.823 0.285 0.000 0.998 283 V HN 0.887 nan 8.190 nan 0.000 0.424 284 G N 4.879 113.914 108.800 0.390 0.000 2.470 284 G HA2 0.785 4.745 3.960 -0.000 0.000 0.320 284 G HA3 0.785 4.745 3.960 -0.000 0.000 0.320 284 G C -1.046 173.973 174.900 0.198 0.000 1.245 284 G CA -0.513 44.610 45.100 0.039 0.000 0.935 284 G HN 0.589 nan 8.290 nan 0.000 0.476 285 I N 1.804 122.459 120.570 0.143 0.000 2.441 285 I HA 0.342 4.512 4.170 -0.000 0.000 0.295 285 I C -0.528 175.638 176.117 0.082 0.000 0.994 285 I CA -0.908 60.480 61.300 0.147 0.000 1.144 285 I CB 2.240 40.400 38.000 0.267 0.000 1.314 285 I HN 0.485 nan 8.210 nan 0.000 0.445 286 H N 6.122 125.118 119.070 -0.124 0.000 2.860 286 H HA 0.213 4.769 4.556 -0.000 0.000 0.312 286 H C -1.529 173.801 175.328 0.003 0.000 0.995 286 H CA -0.562 55.402 56.048 -0.140 0.000 1.311 286 H CB 1.498 31.169 29.762 -0.152 0.000 1.478 286 H HN 0.576 nan 8.280 nan 0.000 0.508 287 D N 5.171 125.557 120.400 -0.022 0.000 2.339 287 D HA 0.035 4.675 4.640 -0.000 0.000 0.241 287 D C 1.247 177.361 176.300 -0.309 0.000 1.183 287 D CA -0.157 53.788 54.000 -0.093 0.000 0.859 287 D CB 1.553 42.338 40.800 -0.025 0.000 1.067 287 D HN 0.364 nan 8.370 nan 0.000 0.484 288 V N 4.314 124.071 119.914 -0.261 0.000 2.237 288 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 288 V C 1.861 177.911 176.094 -0.074 0.000 1.046 288 V CA 1.515 63.730 62.300 -0.142 0.000 1.007 288 V CB -0.355 31.456 31.823 -0.021 0.000 0.638 288 V HN 0.561 nan 8.190 nan 0.000 0.445 289 D N -0.180 120.179 120.400 -0.068 0.000 2.158 289 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 289 D C 2.248 178.507 176.300 -0.069 0.000 0.995 289 D CA 1.699 55.667 54.000 -0.053 0.000 0.846 289 D CB -0.335 40.434 40.800 -0.051 0.000 0.941 289 D HN 0.417 nan 8.370 nan 0.000 0.456 290 R N 0.688 121.115 120.500 -0.121 0.000 2.092 290 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 290 R C 2.142 178.376 176.300 -0.109 0.000 1.119 290 R CA 1.313 57.303 56.100 -0.184 0.000 0.970 290 R CB -0.125 29.927 30.300 -0.413 0.000 0.864 290 R HN 0.098 nan 8.270 nan 0.000 0.440 291 A N 1.191 124.004 122.820 -0.011 0.000 1.908 291 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 291 A C 1.909 179.533 177.584 0.066 0.000 1.181 291 A CA 1.680 53.788 52.037 0.118 0.000 0.627 291 A CB -0.493 18.614 19.000 0.179 0.000 0.818 291 A HN 0.531 nan 8.150 nan 0.000 0.445 292 E N -0.343 119.875 120.200 0.030 0.000 2.033 292 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 292 E C 2.341 178.948 176.600 0.013 0.000 1.011 292 E CA 1.707 58.121 56.400 0.022 0.000 0.815 292 E CB -0.286 29.418 29.700 0.007 0.000 0.755 292 E HN 0.757 nan 8.360 nan 0.000 0.451 293 Q N 0.588 120.384 119.800 -0.006 0.000 2.077 293 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 293 Q C 2.147 178.148 176.000 0.001 0.000 0.989 293 Q CA 1.652 57.449 55.803 -0.010 0.000 0.853 293 Q CB -0.218 28.503 28.738 -0.030 0.000 0.907 293 Q HN 0.358 nan 8.270 nan 0.000 0.418 294 E N 0.752 120.956 120.200 0.007 0.000 2.085 294 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 294 E C 1.959 178.579 176.600 0.033 0.000 0.994 294 E CA 1.052 57.466 56.400 0.024 0.000 0.801 294 E CB -0.053 29.678 29.700 0.052 0.000 0.743 294 E HN 0.363 nan 8.360 nan 0.000 0.453 295 E N 0.612 120.837 120.200 0.040 0.000 2.106 295 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 295 E C 2.101 178.716 176.600 0.026 0.000 0.984 295 E CA 0.761 57.184 56.400 0.038 0.000 0.806 295 E CB 0.008 29.735 29.700 0.045 0.000 0.750 295 E HN 0.192 nan 8.360 nan 0.000 0.458 296 M N 0.677 120.289 119.600 0.019 0.000 2.067 296 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 296 M C 2.282 178.589 176.300 0.011 0.000 1.069 296 M CA 1.880 57.188 55.300 0.013 0.000 1.117 296 M CB -0.185 32.420 32.600 0.008 0.000 1.334 296 M HN 0.083 nan 8.290 nan 0.000 0.407 297 E N -0.424 119.782 120.200 0.010 0.000 2.097 297 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 297 E C 1.738 178.345 176.600 0.012 0.000 1.000 297 E CA 1.932 58.338 56.400 0.009 0.000 0.804 297 E CB -0.095 29.609 29.700 0.008 0.000 0.740 297 E HN 0.445 nan 8.360 nan 0.000 0.454 298 V N 1.213 121.136 119.914 0.016 0.000 2.332 298 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 298 V C 1.974 178.077 176.094 0.015 0.000 1.055 298 V CA 2.308 64.619 62.300 0.018 0.000 1.038 298 V CB -0.450 31.387 31.823 0.023 0.000 0.651 298 V HN 0.322 nan 8.190 nan 0.000 0.450 299 E N -0.813 119.396 120.200 0.015 0.000 2.285 299 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 299 E C 2.209 178.815 176.600 0.010 0.000 0.997 299 E CA 0.399 56.806 56.400 0.013 0.000 0.845 299 E CB -0.014 29.694 29.700 0.013 0.000 0.782 299 E HN 0.522 nan 8.360 nan 0.000 0.491 300 E N 1.345 121.550 120.200 0.009 0.000 2.158 300 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 300 E C 1.841 178.445 176.600 0.007 0.000 0.982 300 E CA 0.513 56.918 56.400 0.007 0.000 0.823 300 E CB 0.205 29.909 29.700 0.006 0.000 0.766 300 E HN 0.190 nan 8.360 nan 0.000 0.468 301 R N -0.114 120.391 120.500 0.008 0.000 2.115 301 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 301 R C 2.277 178.581 176.300 0.007 0.000 1.100 301 R CA 0.943 57.048 56.100 0.007 0.000 0.980 301 R CB -0.144 30.161 30.300 0.009 0.000 0.875 301 R HN 0.043 nan 8.270 nan 0.000 0.445 302 A N 1.108 123.933 122.820 0.008 0.000 2.066 302 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 302 A C 0.709 178.297 177.584 0.006 0.000 1.157 302 A CA 0.777 52.819 52.037 0.008 0.000 0.670 302 A CB -0.010 18.996 19.000 0.009 0.000 0.804 302 A HN 0.264 nan 8.150 nan 0.000 0.453 344 P HA 0.375 nan 4.420 nan 0.000 0.308 344 P C -0.079 177.215 177.300 -0.009 0.000 1.457 344 P CA -0.098 63.005 63.100 0.005 0.000 1.041 344 P CB 2.550 34.259 31.700 0.015 0.000 1.101 345 S N 1.864 117.570 115.700 0.010 0.000 2.598 345 S HA 0.565 5.035 4.470 -0.000 0.000 0.267 345 S C 0.063 174.694 174.600 0.050 0.000 1.189 345 S CA -0.496 57.727 58.200 0.039 0.000 1.010 345 S CB 0.198 63.455 63.200 0.095 0.000 1.084 345 S HN 0.246 nan 8.310 nan 0.000 0.541 346 V N 1.875 121.836 119.914 0.078 0.000 2.501 346 V HA 0.219 4.339 4.120 -0.000 0.000 0.277 346 V C -0.295 175.831 176.094 0.054 0.000 1.004 346 V CA -0.616 61.737 62.300 0.089 0.000 0.862 346 V CB 0.745 32.665 31.823 0.161 0.000 1.035 346 V HN 0.885 nan 8.190 nan 0.000 0.448 347 D N 2.639 123.058 120.400 0.031 0.000 3.181 347 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 347 D C 1.610 177.878 176.300 -0.052 0.000 1.155 347 D CA 2.262 56.265 54.000 0.005 0.000 0.901 347 D CB 0.150 40.948 40.800 -0.003 0.000 0.891 347 D HN 0.461 nan 8.370 nan 0.000 0.498 348 V N -1.854 117.962 119.914 -0.163 0.000 2.854 348 V HA 0.001 4.121 4.120 -0.000 0.000 0.236 348 V C 1.194 177.083 176.094 -0.342 0.000 1.157 348 V CA 0.292 62.389 62.300 -0.339 0.000 1.187 348 V CB -0.503 30.922 31.823 -0.663 0.000 0.949 348 V HN 0.159 nan 8.190 nan 0.000 0.488 349 Y N 1.186 121.528 120.300 0.071 0.000 2.488 349 Y HA 0.489 5.039 4.550 -0.000 0.000 0.319 349 Y C 0.946 176.902 175.900 0.094 0.000 1.212 349 Y CA 0.568 58.704 58.100 0.060 0.000 1.273 349 Y CB -0.000 38.492 38.460 0.054 0.000 1.074 349 Y HN 0.304 nan 8.280 nan 0.000 0.503 350 A N -0.199 122.723 122.820 0.170 0.000 2.134 350 A HA 0.277 4.597 4.320 -0.000 0.000 0.229 350 A C 0.050 177.707 177.584 0.122 0.000 2.614 350 A CA -0.733 51.414 52.037 0.182 0.000 1.956 350 A CB -1.378 17.805 19.000 0.306 0.000 0.478 350 A HN 0.257 nan 8.150 nan 0.000 0.878 351 M N -0.530 119.120 119.600 0.084 0.000 1.791 351 M HA 0.723 5.203 4.480 -0.000 0.000 0.161 351 M C 1.008 177.391 176.300 0.138 0.000 1.144 351 M CA 1.110 56.469 55.300 0.098 0.000 0.949 351 M CB -0.696 31.933 32.600 0.049 0.000 1.011 351 M HN 0.226 nan 8.290 nan 0.000 0.508 352 K N -2.222 118.252 120.400 0.123 0.000 3.583 352 K HA -0.117 4.203 4.320 -0.000 0.000 0.287 352 K C -0.585 176.142 176.600 0.212 0.000 1.269 352 K CA 0.774 57.143 56.287 0.137 0.000 0.998 352 K CB -2.036 30.551 32.500 0.145 0.000 1.284 352 K HN 0.783 nan 8.250 nan 0.000 0.472 353 S N -0.015 115.851 115.700 0.277 0.000 2.603 353 S HA 0.275 4.744 4.470 -0.000 0.000 0.268 353 S C -0.307 174.363 174.600 0.116 0.000 1.317 353 S CA -0.232 58.090 58.200 0.204 0.000 1.012 353 S CB 0.787 64.127 63.200 0.235 0.000 0.926 353 S HN 0.266 nan 8.310 nan 0.000 0.539 354 H N 0.394 119.434 119.070 -0.050 0.000 3.017 354 H HA 0.208 4.763 4.556 -0.000 0.000 0.340 354 H C -0.826 174.463 175.328 -0.065 0.000 1.014 354 H CA -0.555 55.499 56.048 0.010 0.000 1.341 354 H CB 1.147 30.964 29.762 0.092 0.000 1.739 354 H HN 0.596 nan 8.280 nan 0.000 0.506 355 E N 1.765 121.992 120.200 0.046 0.000 2.331 355 E HA 0.133 4.483 4.350 -0.000 0.000 0.272 355 E C -0.211 176.374 176.600 -0.025 0.000 1.036 355 E CA -0.605 55.764 56.400 -0.052 0.000 0.864 355 E CB 1.263 30.946 29.700 -0.029 0.000 1.035 355 E HN 0.527 nan 8.360 nan 0.000 0.408 356 S N 1.325 116.970 115.700 -0.091 0.000 2.564 356 S HA 0.011 4.481 4.470 -0.000 0.000 0.278 356 S C 1.144 175.776 174.600 0.053 0.000 1.333 356 S CA -0.565 57.671 58.200 0.060 0.000 1.048 356 S CB 1.740 64.930 63.200 -0.017 0.000 0.900 356 S HN 0.520 nan 8.310 nan 0.000 0.505 357 S N 2.741 118.497 115.700 0.093 0.000 2.365 357 S HA -0.042 4.427 4.470 -0.000 0.000 0.225 357 S C -0.655 173.944 174.600 -0.003 0.000 1.039 357 S CA 1.748 59.967 58.200 0.032 0.000 1.033 357 S CB -1.112 62.110 63.200 0.036 0.000 0.887 357 S HN 0.887 nan 8.310 nan 0.000 0.447 358 P HA 0.312 nan 4.420 nan 0.000 0.233 358 P C -1.067 176.211 177.300 -0.035 0.000 1.158 358 P CA -0.416 62.659 63.100 -0.043 0.000 0.759 358 P CB -0.284 31.364 31.700 -0.086 0.000 1.654 359 K N 1.659 122.032 120.400 -0.046 0.000 2.441 359 K HA -0.041 4.279 4.320 -0.000 0.000 0.273 359 K C 0.064 176.646 176.600 -0.030 0.000 1.090 359 K CA 0.551 56.818 56.287 -0.033 0.000 1.158 359 K CB -0.402 32.080 32.500 -0.030 0.000 0.847 359 K HN 0.140 nan 8.250 nan 0.000 0.483 360 K N 4.004 124.381 120.400 -0.038 0.000 2.110 360 K HA -0.187 4.133 4.320 -0.000 0.000 0.246 360 K C -0.250 176.301 176.600 -0.083 0.000 1.338 360 K CA 1.023 57.280 56.287 -0.050 0.000 1.363 360 K CB -0.350 32.129 32.500 -0.036 0.000 0.786 360 K HN 0.520 nan 8.250 nan 0.000 0.466 361 E N 0.505 120.620 120.200 -0.142 0.000 2.412 361 E HA 0.383 4.733 4.350 -0.000 0.000 0.279 361 E C -1.362 174.979 176.600 -0.432 0.000 0.984 361 E CA -0.946 55.293 56.400 -0.268 0.000 0.788 361 E CB 2.409 31.908 29.700 -0.335 0.000 1.277 361 E HN 0.059 nan 8.360 nan 0.000 0.455 362 V N 1.935 121.549 119.914 -0.500 0.000 2.577 362 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 362 V C -1.331 174.248 176.094 -0.858 0.000 1.042 362 V CA -0.888 61.051 62.300 -0.602 0.000 0.872 362 V CB 0.868 32.421 31.823 -0.450 0.000 0.998 362 V HN 0.568 nan 8.190 nan 0.000 0.423 363 Y N 3.311 123.366 120.300 -0.409 0.000 2.420 363 Y HA 0.704 5.254 4.550 0.000 0.000 0.334 363 Y C -0.393 175.218 175.900 -0.482 0.000 1.094 363 Y CA -0.807 57.077 58.100 -0.360 0.000 1.126 363 Y CB 1.698 40.096 38.460 -0.104 0.000 1.217 363 Y HN 0.535 nan 8.280 nan 0.000 0.462 364 F N 3.413 123.500 119.950 0.229 0.000 2.434 364 F HA 0.572 5.099 4.527 -0.000 0.000 0.355 364 F C -0.585 175.355 175.800 0.233 0.000 1.115 364 F CA -0.676 57.448 58.000 0.206 0.000 1.010 364 F CB 0.928 40.112 39.000 0.306 0.000 1.234 364 F HN 0.236 nan 8.300 nan 0.000 0.439 365 M N 3.600 123.375 119.600 0.292 0.000 2.327 365 M HA 0.845 5.325 4.480 -0.000 0.000 0.298 365 M C -0.851 175.618 176.300 0.281 0.000 1.065 365 M CA -0.570 54.902 55.300 0.287 0.000 0.916 365 M CB 2.551 35.297 32.600 0.245 0.000 1.630 365 M HN 0.583 nan 8.290 nan 0.000 0.442 366 A N 2.801 125.762 122.820 0.234 0.000 2.594 366 A HA 0.752 5.072 4.320 -0.000 0.000 0.296 366 A C -0.986 176.681 177.584 0.138 0.000 1.061 366 A CA -0.764 51.359 52.037 0.143 0.000 0.689 366 A CB 1.126 20.163 19.000 0.062 0.000 1.280 366 A HN 0.857 nan 8.150 nan 0.000 0.406 367 I N 1.546 122.171 120.570 0.091 0.000 2.813 367 I HA 0.031 4.201 4.170 -0.000 0.000 0.287 367 I C 0.841 176.986 176.117 0.047 0.000 1.196 367 I CA 0.340 61.680 61.300 0.067 0.000 1.421 367 I CB 0.542 38.474 38.000 -0.114 0.000 1.365 367 I HN 0.748 nan 8.210 nan 0.000 0.591 368 I N 2.281 122.908 120.570 0.096 0.000 3.623 368 I HA 0.067 4.237 4.170 -0.000 0.000 0.253 368 I C 0.898 177.098 176.117 0.137 0.000 1.144 368 I CA 0.787 62.146 61.300 0.098 0.000 1.461 368 I CB 0.241 38.297 38.000 0.094 0.000 1.575 368 I HN 0.470 nan 8.210 nan 0.000 0.445 369 D N 2.174 122.684 120.400 0.184 0.000 2.896 369 D HA 0.136 4.776 4.640 -0.000 0.000 0.240 369 D C 1.743 178.169 176.300 0.211 0.000 1.193 369 D CA 0.076 54.191 54.000 0.193 0.000 0.983 369 D CB 0.216 41.120 40.800 0.174 0.000 1.074 369 D HN 0.331 nan 8.370 nan 0.000 0.496 370 I N 0.648 121.333 120.570 0.192 0.000 2.423 370 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 370 I C 1.002 177.210 176.117 0.151 0.000 1.151 370 I CA 0.938 62.341 61.300 0.173 0.000 1.421 370 I CB 0.396 38.511 38.000 0.191 0.000 1.079 370 I HN 0.218 nan 8.210 nan 0.000 0.431 371 L N -0.273 121.027 121.223 0.129 0.000 2.080 371 L HA 0.160 4.500 4.340 -0.000 0.000 0.209 371 L C 0.723 177.628 176.870 0.057 0.000 1.178 371 L CA 0.658 55.528 54.840 0.051 0.000 1.430 371 L CB -0.544 41.513 42.059 -0.004 0.000 1.236 371 L HN 0.138 nan 8.230 nan 0.000 0.736 398 V N 0.902 120.766 119.914 -0.083 0.000 2.966 398 V HA 0.687 4.807 4.120 -0.000 0.000 0.317 398 V C 0.187 176.233 176.094 -0.081 0.000 1.070 398 V CA -0.983 61.281 62.300 -0.061 0.000 1.008 398 V CB 1.652 33.457 31.823 -0.031 0.000 1.070 398 V HN 0.749 nan 8.190 nan 0.000 0.457 399 N N 3.037 121.709 118.700 -0.046 0.000 2.452 399 N HA 0.204 4.944 4.740 -0.000 0.000 0.266 399 N C -1.752 173.748 175.510 -0.016 0.000 1.175 399 N CA -0.782 52.244 53.050 -0.039 0.000 0.945 399 N CB 1.512 39.988 38.487 -0.019 0.000 1.063 399 N HN 0.583 nan 8.380 nan 0.000 0.472 400 P HA -0.248 nan 4.420 nan 0.000 0.220 400 P C 1.041 178.429 177.300 0.147 0.000 1.149 400 P CA 1.220 64.362 63.100 0.071 0.000 0.829 400 P CB 0.338 32.075 31.700 0.062 0.000 0.772 401 E N 0.140 120.390 120.200 0.084 0.000 2.153 401 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 401 E C 1.747 178.408 176.600 0.100 0.000 0.988 401 E CA 1.594 58.041 56.400 0.077 0.000 0.811 401 E CB -0.768 28.954 29.700 0.037 0.000 0.746 401 E HN 0.356 nan 8.360 nan 0.000 0.466 402 Q N -1.427 118.435 119.800 0.103 0.000 2.432 402 Q HA -0.058 4.282 4.340 -0.000 0.000 0.205 402 Q C 1.213 177.326 176.000 0.189 0.000 0.945 402 Q CA 0.483 56.354 55.803 0.114 0.000 0.924 402 Q CB -0.104 28.682 28.738 0.080 0.000 1.016 402 Q HN 0.325 nan 8.270 nan 0.000 0.503 403 Y N 1.299 121.618 120.300 0.032 0.000 2.352 403 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 403 Y C 2.022 177.991 175.900 0.115 0.000 1.136 403 Y CA 0.691 58.803 58.100 0.020 0.000 1.227 403 Y CB -0.143 38.261 38.460 -0.093 0.000 0.991 403 Y HN 0.007 nan 8.280 nan 0.000 0.545 404 S N 0.199 116.011 115.700 0.186 0.000 2.363 404 S HA -0.232 4.238 4.470 -0.000 0.000 0.218 404 S C 2.017 176.717 174.600 0.167 0.000 1.035 404 S CA 1.681 59.973 58.200 0.154 0.000 1.043 404 S CB -0.370 62.901 63.200 0.117 0.000 0.986 404 S HN 0.374 nan 8.310 nan 0.000 0.423 405 K N 0.648 121.132 120.400 0.140 0.000 2.152 405 K HA -0.102 4.217 4.320 -0.000 0.000 0.206 405 K C 2.468 179.156 176.600 0.147 0.000 1.048 405 K CA 1.069 57.431 56.287 0.127 0.000 0.933 405 K CB -0.108 32.451 32.500 0.098 0.000 0.721 405 K HN 0.179 nan 8.250 nan 0.000 0.447 406 R N -0.146 120.459 120.500 0.176 0.000 2.062 406 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 406 R C 2.159 178.581 176.300 0.204 0.000 1.128 406 R CA 1.318 57.535 56.100 0.195 0.000 0.960 406 R CB -0.338 30.106 30.300 0.241 0.000 0.855 406 R HN 0.132 nan 8.270 nan 0.000 0.432 407 F N 1.898 121.852 119.950 0.006 0.000 2.126 407 F HA -0.256 4.271 4.527 -0.001 0.000 0.299 407 F C 2.212 178.050 175.800 0.063 0.000 1.096 407 F CA 1.927 59.893 58.000 -0.056 0.000 1.255 407 F CB -0.335 38.536 39.000 -0.215 0.000 0.997 407 F HN 0.127 nan 8.300 nan 0.000 0.479 408 N N 0.559 119.417 118.700 0.264 0.000 2.216 408 N HA -0.209 4.531 4.740 -0.000 0.000 0.183 408 N C 1.845 177.415 175.510 0.100 0.000 1.017 408 N CA 1.445 54.598 53.050 0.172 0.000 0.861 408 N CB -0.197 38.391 38.487 0.168 0.000 0.986 408 N HN 0.495 nan 8.380 nan 0.000 0.428 409 E N -0.604 119.661 120.200 0.109 0.000 2.152 409 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 409 E C 1.825 178.469 176.600 0.073 0.000 0.983 409 E CA 0.650 57.099 56.400 0.082 0.000 0.818 409 E CB -0.267 29.482 29.700 0.083 0.000 0.758 409 E HN 0.375 nan 8.360 nan 0.000 0.467 410 F N 0.150 120.066 119.950 -0.057 0.000 2.084 410 F HA -0.178 4.349 4.527 -0.001 0.000 0.296 410 F C 1.849 177.583 175.800 -0.111 0.000 1.111 410 F CA 1.175 59.124 58.000 -0.085 0.000 1.224 410 F CB 0.010 38.926 39.000 -0.139 0.000 0.991 410 F HN 0.067 nan 8.300 nan 0.000 0.471 411 M N -0.371 119.333 119.600 0.174 0.000 2.296 411 M HA -0.137 4.343 4.480 -0.000 0.000 0.265 411 M C 2.388 178.745 176.300 0.096 0.000 1.064 411 M CA 1.139 56.495 55.300 0.094 0.000 1.109 411 M CB -2.015 30.560 32.600 -0.043 0.000 1.396 411 M HN 0.224 nan 8.290 nan 0.000 0.430 412 S N 0.791 116.532 115.700 0.068 0.000 2.419 412 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 412 S C 1.691 176.304 174.600 0.022 0.000 1.016 412 S CA 1.099 59.337 58.200 0.062 0.000 0.974 412 S CB -0.154 63.075 63.200 0.049 0.000 0.786 412 S HN 0.534 nan 8.310 nan 0.000 0.492 413 N N 0.370 119.052 118.700 -0.030 0.000 2.392 413 N HA 0.172 4.912 4.740 -0.000 0.000 0.177 413 N C 1.572 177.043 175.510 -0.064 0.000 1.066 413 N CA 0.430 53.438 53.050 -0.071 0.000 0.895 413 N CB 0.018 38.421 38.487 -0.141 0.000 0.988 413 N HN 0.429 nan 8.380 nan 0.000 0.457 414 I N 1.757 122.315 120.570 -0.019 0.000 2.099 414 I HA -0.220 3.950 4.170 -0.000 0.000 0.239 414 I C 0.924 177.004 176.117 -0.061 0.000 1.066 414 I CA 1.001 62.326 61.300 0.042 0.000 1.324 414 I CB -0.355 37.709 38.000 0.107 0.000 1.037 414 I HN -0.015 nan 8.210 nan 0.000 0.401 415 L N 0.749 121.928 121.223 -0.072 0.000 2.473 415 L HA 0.185 4.525 4.340 -0.000 0.000 0.268 415 L C 0.275 177.094 176.870 -0.086 0.000 1.215 415 L CA 0.102 54.866 54.840 -0.126 0.000 0.823 415 L CB 0.193 42.193 42.059 -0.098 0.000 1.099 415 L HN 0.352 nan 8.230 nan 0.000 0.483 416 T N 0.000 114.503 114.554 -0.085 0.000 3.816 416 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 416 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 416 T CB 0.000 68.874 68.868 0.010 0.000 0.612 416 T HN 0.000 nan 8.240 nan 0.000 0.658