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 1qn3_1_A DATA FIRST_RESID 16 DATA SEQUENCE KHPSGIVPTL QNIVSTVNLD CKLDLKAIAL QARNAEYNPK RFAAVIMRIR DATA SEQUENCE EPKTTALIFA SGKMVCTGAK SEDFSKMAAR KYARIVQKLG FPAKFKDFKI DATA SEQUENCE QNIVGSCDVK FPIRLEGLAY SHAAFSSYEP ELFPGLIYRM KVPKIVLLIF DATA SEQUENCE VSGKIVITGA KMRDETYKAF ENIYPVLSEF RKI 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.453 176.600 -0.245 0.000 0.988 16 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 16 K CB 0.000 32.511 32.500 0.018 0.000 1.064 17 H N 0.978 120.001 119.070 -0.079 0.000 2.423 17 H HA 0.292 4.848 4.556 -0.000 0.000 0.237 17 H C -2.353 172.937 175.328 -0.063 0.000 1.391 17 H CA -1.685 54.316 56.048 -0.078 0.000 1.453 17 H CB 1.673 31.353 29.762 -0.137 0.000 1.484 17 H HN 0.021 nan 8.280 nan 0.000 0.505 18 P HA -0.196 nan 4.420 nan 0.000 0.218 18 P C 1.833 179.115 177.300 -0.030 0.000 1.146 18 P CA 1.367 64.466 63.100 -0.001 0.000 0.813 18 P CB 0.339 32.036 31.700 -0.006 0.000 0.778 19 S N -2.035 113.610 115.700 -0.092 0.000 2.428 19 S HA 0.068 4.538 4.470 -0.000 0.000 0.230 19 S C 1.860 176.349 174.600 -0.185 0.000 1.014 19 S CA 0.945 58.961 58.200 -0.306 0.000 0.957 19 S CB -1.317 61.519 63.200 -0.606 0.000 0.784 19 S HN 0.291 nan 8.310 nan 0.000 0.499 20 G N 0.748 109.513 108.800 -0.059 0.000 2.176 20 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 20 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 20 G C -0.040 174.825 174.900 -0.059 0.000 0.979 20 G CA 0.228 45.302 45.100 -0.044 0.000 0.641 20 G HN 0.595 nan 8.290 nan 0.000 0.530 21 I N 0.779 121.331 120.570 -0.030 0.000 2.433 21 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 21 I C -0.138 175.922 176.117 -0.095 0.000 1.001 21 I CA -1.255 60.012 61.300 -0.054 0.000 1.119 21 I CB 2.267 40.277 38.000 0.016 0.000 1.289 21 I HN -0.134 nan 8.210 nan 0.000 0.438 22 V N 7.284 127.051 119.914 -0.245 0.000 2.350 22 V HA 0.309 4.429 4.120 -0.000 0.000 0.285 22 V C -2.190 173.781 176.094 -0.205 0.000 1.014 22 V CA -1.767 60.340 62.300 -0.322 0.000 0.831 22 V CB 1.202 32.673 31.823 -0.586 0.000 1.000 22 V HN 0.584 nan 8.190 nan 0.000 0.433 23 P HA 0.093 nan 4.420 nan 0.000 0.264 23 P C 0.023 177.350 177.300 0.044 0.000 1.183 23 P CA 0.352 63.389 63.100 -0.105 0.000 0.763 23 P CB 0.252 31.955 31.700 0.006 0.000 0.807 24 T N 4.206 118.755 114.554 -0.008 0.000 2.817 24 T HA 0.271 4.621 4.350 -0.000 0.000 0.293 24 T C 0.375 175.103 174.700 0.048 0.000 0.964 24 T CA -0.440 61.675 62.100 0.025 0.000 1.085 24 T CB 0.099 68.965 68.868 -0.002 0.000 0.921 24 T HN 0.170 nan 8.240 nan 0.000 0.502 25 L N 3.913 125.179 121.223 0.071 0.000 2.360 25 L HA 0.200 4.540 4.340 -0.000 0.000 0.276 25 L C 1.353 178.260 176.870 0.061 0.000 1.121 25 L CA -0.280 54.597 54.840 0.062 0.000 0.845 25 L CB 0.606 42.708 42.059 0.071 0.000 1.143 25 L HN 0.660 nan 8.230 nan 0.000 0.452 26 Q N 1.847 121.677 119.800 0.050 0.000 2.391 26 Q HA 0.174 4.514 4.340 -0.000 0.000 0.243 26 Q C -0.139 175.891 176.000 0.051 0.000 0.874 26 Q CA 0.256 56.087 55.803 0.046 0.000 0.950 26 Q CB 0.835 29.593 28.738 0.034 0.000 1.103 26 Q HN 0.676 nan 8.270 nan 0.000 0.544 27 N N -0.024 118.708 118.700 0.054 0.000 2.431 27 N HA 0.314 5.054 4.740 -0.000 0.000 0.275 27 N C -1.912 173.634 175.510 0.061 0.000 1.091 27 N CA -0.285 52.799 53.050 0.056 0.000 0.922 27 N CB 1.425 39.937 38.487 0.042 0.000 1.666 27 N HN -0.196 nan 8.380 nan 0.000 0.484 28 I N 2.647 123.264 120.570 0.077 0.000 2.533 28 I HA 0.428 4.597 4.170 -0.000 0.000 0.290 28 I C -0.682 175.481 176.117 0.077 0.000 1.056 28 I CA -0.834 60.514 61.300 0.080 0.000 1.057 28 I CB 1.641 39.715 38.000 0.123 0.000 1.240 28 I HN 0.275 nan 8.210 nan 0.000 0.423 29 V N 5.437 125.378 119.914 0.046 0.000 2.384 29 V HA 0.608 4.728 4.120 -0.000 0.000 0.287 29 V C 0.226 176.317 176.094 -0.004 0.000 1.020 29 V CA -0.317 62.002 62.300 0.031 0.000 0.850 29 V CB 1.684 33.514 31.823 0.012 0.000 0.987 29 V HN 0.952 nan 8.190 nan 0.000 0.436 30 S N 3.023 118.723 115.700 -0.000 0.000 2.704 30 S HA 0.953 5.423 4.470 -0.000 0.000 0.296 30 S C -0.408 174.125 174.600 -0.112 0.000 1.138 30 S CA -0.523 57.600 58.200 -0.127 0.000 0.875 30 S CB 2.484 65.615 63.200 -0.116 0.000 1.151 30 S HN 0.875 nan 8.310 nan 0.000 0.500 31 T N -2.203 112.200 114.554 -0.253 0.000 2.900 31 T HA 0.811 5.161 4.350 -0.000 0.000 0.303 31 T C -1.097 173.480 174.700 -0.206 0.000 1.142 31 T CA -0.784 61.224 62.100 -0.153 0.000 1.007 31 T CB 1.318 70.103 68.868 -0.137 0.000 1.156 31 T HN 1.334 nan 8.240 nan 0.000 0.490 32 V N 1.048 120.887 119.914 -0.126 0.000 3.048 32 V HA 0.685 4.804 4.120 -0.000 0.000 0.303 32 V C -1.716 174.294 176.094 -0.141 0.000 1.214 32 V CA -0.903 61.272 62.300 -0.209 0.000 0.984 32 V CB 2.412 33.982 31.823 -0.422 0.000 1.054 32 V HN 1.100 nan 8.190 nan 0.000 0.430 33 N N 4.488 123.101 118.700 -0.144 0.000 2.457 33 N HA 0.409 5.149 4.740 -0.000 0.000 0.250 33 N C 0.589 176.071 175.510 -0.045 0.000 0.982 33 N CA -0.323 52.685 53.050 -0.072 0.000 0.941 33 N CB 1.169 39.623 38.487 -0.057 0.000 1.120 33 N HN 0.688 nan 8.380 nan 0.000 0.505 34 L N 1.277 122.496 121.223 -0.007 0.000 2.376 34 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 34 L C 0.140 177.039 176.870 0.047 0.000 1.133 34 L CA 0.239 55.103 54.840 0.039 0.000 0.816 34 L CB -0.381 41.705 42.059 0.044 0.000 0.933 34 L HN 0.562 nan 8.230 nan 0.000 0.449 35 D N 0.656 121.071 120.400 0.025 0.000 2.828 35 D HA -0.189 4.451 4.640 -0.000 0.000 0.241 35 D C -0.726 175.601 176.300 0.044 0.000 1.142 35 D CA 0.864 54.882 54.000 0.030 0.000 0.755 35 D CB -0.775 40.047 40.800 0.036 0.000 1.014 35 D HN 0.513 nan 8.370 nan 0.000 0.420 36 C N 0.124 119.447 119.300 0.038 0.000 3.193 36 C HA 0.404 4.864 4.460 -0.000 0.000 0.443 36 C C -0.305 174.706 174.990 0.034 0.000 0.949 36 C CA -1.527 57.525 59.018 0.056 0.000 1.110 36 C CB 0.916 28.715 27.740 0.099 0.000 1.558 36 C HN 0.191 nan 8.230 nan 0.000 0.643 37 K N 2.180 122.604 120.400 0.041 0.000 2.414 37 K HA 0.556 4.876 4.320 -0.000 0.000 0.272 37 K C -0.336 176.260 176.600 -0.006 0.000 0.993 37 K CA 0.170 56.468 56.287 0.018 0.000 0.964 37 K CB 0.534 33.055 32.500 0.035 0.000 0.925 37 K HN 0.775 nan 8.250 nan 0.000 0.487 38 L N 1.301 122.460 121.223 -0.106 0.000 2.362 38 L HA 0.218 4.558 4.340 -0.000 0.000 0.271 38 L C 0.002 176.758 176.870 -0.190 0.000 1.002 38 L CA -0.978 53.671 54.840 -0.319 0.000 0.818 38 L CB 1.852 43.619 42.059 -0.488 0.000 1.298 38 L HN 0.504 nan 8.230 nan 0.000 0.420 39 D N 2.723 123.039 120.400 -0.140 0.000 2.411 39 D HA 0.215 4.855 4.640 -0.000 0.000 0.225 39 D C 0.833 177.050 176.300 -0.137 0.000 1.156 39 D CA -0.123 53.879 54.000 0.004 0.000 0.874 39 D CB 1.158 42.091 40.800 0.221 0.000 1.034 39 D HN 0.426 nan 8.370 nan 0.000 0.502 40 L N 3.145 124.227 121.223 -0.235 0.000 2.141 40 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 40 L C 2.216 178.775 176.870 -0.518 0.000 1.094 40 L CA 0.787 55.333 54.840 -0.490 0.000 0.763 40 L CB -0.208 41.411 42.059 -0.735 0.000 0.908 40 L HN 0.278 nan 8.230 nan 0.000 0.437 41 K N 0.829 121.107 120.400 -0.204 0.000 2.097 41 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 41 K C 2.054 178.656 176.600 0.004 0.000 1.050 41 K CA 1.380 57.666 56.287 -0.002 0.000 0.938 41 K CB -0.191 32.383 32.500 0.122 0.000 0.718 41 K HN 0.187 nan 8.250 nan 0.000 0.442 42 A N 0.573 123.407 122.820 0.025 0.000 1.933 42 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 42 A C 2.181 179.813 177.584 0.080 0.000 1.175 42 A CA 1.564 53.652 52.037 0.084 0.000 0.628 42 A CB -0.593 18.512 19.000 0.175 0.000 0.814 42 A HN 0.348 nan 8.150 nan 0.000 0.444 43 I N -0.449 120.131 120.570 0.017 0.000 2.353 43 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 43 I C 2.900 179.002 176.117 -0.026 0.000 1.119 43 I CA 0.891 62.188 61.300 -0.005 0.000 1.417 43 I CB -0.273 37.646 38.000 -0.136 0.000 1.078 43 I HN 0.342 nan 8.210 nan 0.000 0.421 44 A N 0.865 123.642 122.820 -0.071 0.000 1.972 44 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 44 A C 2.260 179.869 177.584 0.041 0.000 1.169 44 A CA 1.349 53.384 52.037 -0.004 0.000 0.635 44 A CB -0.599 18.434 19.000 0.055 0.000 0.810 44 A HN 0.375 nan 8.150 nan 0.000 0.446 45 L N -1.432 119.817 121.223 0.043 0.000 2.049 45 L HA -0.147 4.193 4.340 -0.000 0.000 0.203 45 L C 2.787 179.681 176.870 0.041 0.000 1.074 45 L CA 1.259 56.127 54.840 0.047 0.000 0.749 45 L CB -0.627 41.461 42.059 0.048 0.000 0.907 45 L HN 0.389 nan 8.230 nan 0.000 0.439 46 Q N 0.140 119.968 119.800 0.045 0.000 2.224 46 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 46 Q C 0.649 176.675 176.000 0.042 0.000 0.970 46 Q CA 0.663 56.492 55.803 0.044 0.000 0.865 46 Q CB 0.025 28.797 28.738 0.057 0.000 0.922 46 Q HN 0.454 nan 8.270 nan 0.000 0.445 47 A N 0.195 123.041 122.820 0.042 0.000 2.290 47 A HA 0.570 4.890 4.320 -0.000 0.000 0.310 47 A C 0.823 178.428 177.584 0.037 0.000 1.202 47 A CA -0.130 51.931 52.037 0.040 0.000 0.837 47 A CB 0.723 19.748 19.000 0.042 0.000 1.139 47 A HN 0.340 nan 8.150 nan 0.000 0.509 48 R N 1.744 122.264 120.500 0.034 0.000 2.276 48 R HA -0.010 4.330 4.340 -0.000 0.000 0.196 48 R C 1.377 177.698 176.300 0.034 0.000 0.961 48 R CA 1.158 57.276 56.100 0.031 0.000 1.024 48 R CB -0.857 29.457 30.300 0.024 0.000 0.940 48 R HN 0.806 nan 8.270 nan 0.000 0.480 49 N N 0.859 119.583 118.700 0.039 0.000 2.300 49 N HA 0.089 4.829 4.740 -0.000 0.000 0.179 49 N C 0.750 176.292 175.510 0.053 0.000 1.016 49 N CA 0.999 54.078 53.050 0.049 0.000 0.876 49 N CB -0.135 38.389 38.487 0.061 0.000 0.979 49 N HN 0.571 nan 8.380 nan 0.000 0.432 50 A N 0.303 123.151 122.820 0.046 0.000 2.332 50 A HA 0.400 4.720 4.320 -0.000 0.000 0.258 50 A C -0.364 177.251 177.584 0.050 0.000 1.087 50 A CA -0.198 51.862 52.037 0.038 0.000 0.802 50 A CB 0.376 19.384 19.000 0.014 0.000 1.042 50 A HN 0.401 nan 8.150 nan 0.000 0.489 51 E N -0.404 119.832 120.200 0.060 0.000 2.234 51 E HA 0.448 4.798 4.350 -0.000 0.000 0.266 51 E C -2.127 174.574 176.600 0.167 0.000 0.877 51 E CA -0.349 56.103 56.400 0.087 0.000 0.758 51 E CB 2.253 31.989 29.700 0.060 0.000 1.170 51 E HN 0.534 nan 8.360 nan 0.000 0.415 52 Y N 2.354 122.651 120.300 -0.004 0.000 2.330 52 Y HA 0.358 4.908 4.550 -0.000 0.000 0.324 52 Y C -1.690 174.213 175.900 0.006 0.000 1.093 52 Y CA -1.265 56.831 58.100 -0.007 0.000 1.103 52 Y CB 1.125 39.574 38.460 -0.019 0.000 1.183 52 Y HN 0.467 nan 8.280 nan 0.000 0.433 53 N N 8.431 126.989 118.700 -0.236 0.000 2.727 53 N HA 0.313 5.053 4.740 -0.000 0.000 0.252 53 N C -2.500 172.810 175.510 -0.332 0.000 1.283 53 N CA -1.435 51.445 53.050 -0.283 0.000 0.782 53 N CB 1.731 40.166 38.487 -0.087 0.000 1.199 53 N HN 0.300 nan 8.380 nan 0.000 0.520 54 P HA -0.268 nan 4.420 nan 0.000 0.216 54 P C 0.929 178.137 177.300 -0.154 0.000 1.154 54 P CA 1.562 64.422 63.100 -0.401 0.000 0.865 54 P CB 0.238 31.671 31.700 -0.447 0.000 0.789 55 K N -0.627 119.695 120.400 -0.129 0.000 2.439 55 K HA -0.069 4.250 4.320 -0.000 0.000 0.197 55 K C 1.996 178.590 176.600 -0.011 0.000 1.041 55 K CA 1.158 57.411 56.287 -0.055 0.000 0.970 55 K CB -0.530 31.940 32.500 -0.051 0.000 0.773 55 K HN 0.065 nan 8.250 nan 0.000 0.479 56 R N -1.238 119.263 120.500 0.003 0.000 2.142 56 R HA 0.257 4.597 4.340 -0.000 0.000 0.204 56 R C -0.783 175.640 176.300 0.205 0.000 1.059 56 R CA 0.193 56.334 56.100 0.069 0.000 1.055 56 R CB 0.430 30.757 30.300 0.044 0.000 0.976 56 R HN 0.202 nan 8.270 nan 0.000 0.483 57 F N -0.708 119.229 119.950 -0.021 0.000 2.654 57 F HA 0.431 4.958 4.527 -0.000 0.000 0.314 57 F C -1.363 174.470 175.800 0.055 0.000 1.116 57 F CA -1.274 56.744 58.000 0.031 0.000 1.017 57 F CB 1.806 40.828 39.000 0.037 0.000 1.285 57 F HN 0.006 nan 8.300 nan 0.000 0.448 58 A N 4.218 126.799 122.820 -0.397 0.000 3.074 58 A HA 0.742 5.062 4.320 -0.000 0.000 0.251 58 A C -0.282 177.202 177.584 -0.167 0.000 1.695 58 A CA 0.663 52.604 52.037 -0.161 0.000 1.343 58 A CB -1.185 17.748 19.000 -0.111 0.000 1.078 58 A HN 1.353 nan 8.150 nan 0.000 0.644 59 A N -0.156 122.611 122.820 -0.087 0.000 2.574 59 A HA 0.606 4.926 4.320 -0.000 0.000 0.297 59 A C -0.880 176.691 177.584 -0.022 0.000 1.062 59 A CA -0.406 51.453 52.037 -0.298 0.000 0.686 59 A CB 1.016 19.623 19.000 -0.656 0.000 1.285 59 A HN 0.491 nan 8.150 nan 0.000 0.403 60 V N 2.600 122.372 119.914 -0.236 0.000 2.461 60 V HA 0.311 4.431 4.120 -0.000 0.000 0.275 60 V C -0.126 175.889 176.094 -0.131 0.000 1.047 60 V CA 0.052 62.262 62.300 -0.150 0.000 0.955 60 V CB 0.984 32.635 31.823 -0.287 0.000 0.988 60 V HN 0.618 nan 8.190 nan 0.000 0.471 61 I N 6.321 126.873 120.570 -0.029 0.000 2.312 61 I HA 0.451 4.620 4.170 -0.000 0.000 0.290 61 I C -0.029 176.073 176.117 -0.026 0.000 1.008 61 I CA 0.091 61.367 61.300 -0.041 0.000 1.226 61 I CB 1.161 39.164 38.000 0.005 0.000 1.371 61 I HN 0.531 nan 8.210 nan 0.000 0.468 62 M N 6.530 126.098 119.600 -0.053 0.000 2.535 62 M HA 0.588 5.068 4.480 -0.000 0.000 0.314 62 M C -1.139 175.235 176.300 0.123 0.000 1.153 62 M CA -0.499 54.827 55.300 0.044 0.000 0.924 62 M CB 2.257 34.902 32.600 0.075 0.000 1.710 62 M HN 0.515 nan 8.290 nan 0.000 0.451 63 R N 3.574 124.197 120.500 0.205 0.000 2.725 63 R HA 0.755 5.095 4.340 -0.000 0.000 0.277 63 R C -1.285 175.129 176.300 0.190 0.000 0.987 63 R CA -0.812 55.423 56.100 0.224 0.000 0.901 63 R CB 2.462 32.826 30.300 0.107 0.000 1.207 63 R HN 0.791 nan 8.270 nan 0.000 0.463 64 I N -2.140 118.516 120.570 0.143 0.000 2.934 64 I HA 0.488 4.657 4.170 -0.000 0.000 0.306 64 I C 0.426 176.538 176.117 -0.008 0.000 1.110 64 I CA -1.176 60.120 61.300 -0.007 0.000 1.019 64 I CB 2.717 40.605 38.000 -0.187 0.000 1.227 64 I HN 0.487 nan 8.210 nan 0.000 0.434 65 R N 0.715 121.195 120.500 -0.035 0.000 2.127 65 R HA 0.202 4.542 4.340 -0.000 0.000 0.217 65 R C -0.352 175.908 176.300 -0.066 0.000 1.074 65 R CA 0.767 56.843 56.100 -0.039 0.000 0.991 65 R CB 0.171 30.449 30.300 -0.037 0.000 0.895 65 R HN 0.618 nan 8.270 nan 0.000 0.450 66 E N 0.443 120.594 120.200 -0.083 0.000 2.302 66 E HA 0.284 4.634 4.350 -0.000 0.000 0.263 66 E C -2.628 173.908 176.600 -0.107 0.000 0.897 66 E CA -2.093 54.242 56.400 -0.109 0.000 0.809 66 E CB 2.123 31.767 29.700 -0.093 0.000 1.270 66 E HN -0.050 nan 8.360 nan 0.000 0.410 67 P HA 0.118 nan 4.420 nan 0.000 0.275 67 P C -0.237 177.005 177.300 -0.097 0.000 1.228 67 P CA -0.409 62.577 63.100 -0.190 0.000 0.786 67 P CB 0.783 32.377 31.700 -0.176 0.000 0.927 68 K N 2.605 122.941 120.400 -0.107 0.000 2.351 68 K HA 0.216 4.536 4.320 -0.000 0.000 0.287 68 K C -0.327 176.285 176.600 0.020 0.000 1.068 68 K CA 0.322 56.587 56.287 -0.037 0.000 0.998 68 K CB -0.592 31.879 32.500 -0.048 0.000 0.968 68 K HN 0.624 nan 8.250 nan 0.000 0.464 69 T N -0.185 114.421 114.554 0.087 0.000 2.816 69 T HA 0.394 4.744 4.350 -0.000 0.000 0.299 69 T C -0.685 174.131 174.700 0.193 0.000 1.230 69 T CA -0.931 61.261 62.100 0.152 0.000 1.007 69 T CB 1.865 70.882 68.868 0.248 0.000 1.289 69 T HN 0.239 nan 8.240 nan 0.000 0.508 70 T N 1.086 115.714 114.554 0.124 0.000 2.879 70 T HA 0.769 5.119 4.350 -0.000 0.000 0.290 70 T C -0.496 174.130 174.700 -0.123 0.000 0.993 70 T CA -0.577 61.545 62.100 0.037 0.000 0.975 70 T CB 1.281 70.155 68.868 0.010 0.000 0.981 70 T HN 1.079 nan 8.240 nan 0.000 0.439 71 A N 3.480 126.062 122.820 -0.398 0.000 2.324 71 A HA 0.873 5.193 4.320 -0.000 0.000 0.330 71 A C -0.790 176.595 177.584 -0.332 0.000 1.165 71 A CA -0.712 50.971 52.037 -0.591 0.000 0.813 71 A CB 0.629 18.749 19.000 -1.467 0.000 1.197 71 A HN 0.830 nan 8.150 nan 0.000 0.484 72 L N 2.956 124.038 121.223 -0.235 0.000 2.319 72 L HA 0.486 4.826 4.340 -0.000 0.000 0.281 72 L C -0.929 175.674 176.870 -0.445 0.000 1.005 72 L CA -0.099 54.575 54.840 -0.277 0.000 0.828 72 L CB 1.290 43.309 42.059 -0.068 0.000 1.227 72 L HN 0.578 nan 8.230 nan 0.000 0.415 73 I N 3.083 123.322 120.570 -0.552 0.000 2.378 73 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 73 I C -0.567 175.167 176.117 -0.638 0.000 0.992 73 I CA -0.306 60.729 61.300 -0.442 0.000 1.154 73 I CB 1.255 39.087 38.000 -0.279 0.000 1.315 73 I HN 0.311 nan 8.210 nan 0.000 0.448 74 F N 2.907 122.784 119.950 -0.121 0.000 2.497 74 F HA 0.523 5.049 4.527 -0.000 0.000 0.331 74 F C 1.355 177.065 175.800 -0.151 0.000 1.060 74 F CA -0.624 57.295 58.000 -0.134 0.000 0.989 74 F CB 1.274 40.204 39.000 -0.118 0.000 1.245 74 F HN 0.473 nan 8.300 nan 0.000 0.486 75 A N 0.258 123.108 122.820 0.050 0.000 1.972 75 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 75 A C 2.141 179.719 177.584 -0.010 0.000 1.169 75 A CA 1.940 53.961 52.037 -0.027 0.000 0.635 75 A CB -1.270 17.725 19.000 -0.009 0.000 0.810 75 A HN 0.767 nan 8.150 nan 0.000 0.446 76 S N -1.824 113.893 115.700 0.029 0.000 2.442 76 S HA 0.244 4.714 4.470 -0.000 0.000 0.236 76 S C 1.619 176.220 174.600 0.001 0.000 1.007 76 S CA 1.396 59.598 58.200 0.003 0.000 0.965 76 S CB -0.493 62.693 63.200 -0.022 0.000 0.773 76 S HN 1.925 nan 8.310 nan 0.000 0.504 77 G N 0.371 109.177 108.800 0.011 0.000 2.179 77 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 77 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 77 G C -0.001 174.915 174.900 0.026 0.000 0.990 77 G CA -0.058 45.038 45.100 -0.006 0.000 0.646 77 G HN 0.436 nan 8.290 nan 0.000 0.517 78 K N 0.246 120.683 120.400 0.061 0.000 2.237 78 K HA 0.651 4.971 4.320 -0.000 0.000 0.270 78 K C 0.232 176.954 176.600 0.205 0.000 1.015 78 K CA -0.106 56.220 56.287 0.065 0.000 0.949 78 K CB 1.331 33.811 32.500 -0.034 0.000 0.976 78 K HN 0.491 nan 8.250 nan 0.000 0.472 79 M N 1.513 121.194 119.600 0.135 0.000 2.378 79 M HA 0.269 4.749 4.480 -0.000 0.000 0.289 79 M C -1.705 174.665 176.300 0.116 0.000 1.136 79 M CA -0.794 54.591 55.300 0.142 0.000 0.917 79 M CB 1.958 34.586 32.600 0.045 0.000 1.669 79 M HN 0.174 nan 8.290 nan 0.000 0.461 80 V N 3.545 123.547 119.914 0.147 0.000 2.417 80 V HA 0.489 4.608 4.120 -0.000 0.000 0.291 80 V C -0.884 175.225 176.094 0.024 0.000 1.024 80 V CA -0.684 61.677 62.300 0.101 0.000 0.861 80 V CB 1.527 33.457 31.823 0.179 0.000 0.985 80 V HN 0.968 nan 8.190 nan 0.000 0.436 81 C N 5.643 124.972 119.300 0.048 0.000 2.322 81 C HA 0.874 5.334 4.460 -0.000 0.000 0.324 81 C C 0.514 175.554 174.990 0.084 0.000 1.284 81 C CA 0.024 59.081 59.018 0.066 0.000 1.606 81 C CB 0.266 28.127 27.740 0.201 0.000 2.251 81 C HN 1.080 nan 8.230 nan 0.000 0.502 82 T N 1.646 116.240 114.554 0.066 0.000 2.916 82 T HA 0.743 5.093 4.350 -0.000 0.000 0.292 82 T C 0.841 175.589 174.700 0.081 0.000 1.064 82 T CA 0.359 62.498 62.100 0.065 0.000 1.011 82 T CB 1.408 70.295 68.868 0.033 0.000 1.152 82 T HN 2.162 nan 8.240 nan 0.000 0.510 83 G N 0.202 109.044 108.800 0.070 0.000 2.225 83 G HA2 0.028 3.988 3.960 -0.000 0.000 0.254 83 G HA3 0.028 3.988 3.960 -0.000 0.000 0.254 83 G C 0.474 175.419 174.900 0.075 0.000 0.988 83 G CA 0.056 45.194 45.100 0.064 0.000 0.625 83 G HN 1.573 nan 8.290 nan 0.000 0.527 84 A N -0.031 122.857 122.820 0.114 0.000 2.425 84 A HA 0.642 4.962 4.320 -0.000 0.000 0.242 84 A C 1.348 179.024 177.584 0.154 0.000 1.077 84 A CA 0.801 52.923 52.037 0.142 0.000 0.781 84 A CB 0.393 19.529 19.000 0.227 0.000 1.020 84 A HN 0.136 nan 8.150 nan 0.000 0.494 85 K N 0.230 120.749 120.400 0.198 0.000 2.426 85 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 85 K C 0.444 177.208 176.600 0.272 0.000 1.028 85 K CA 1.066 57.482 56.287 0.216 0.000 1.047 85 K CB -0.226 32.388 32.500 0.191 0.000 0.821 85 K HN 0.847 nan 8.250 nan 0.000 0.513 86 S N -1.217 114.684 115.700 0.336 0.000 2.625 86 S HA 0.352 4.821 4.470 -0.000 0.000 0.271 86 S C 0.373 175.059 174.600 0.144 0.000 1.161 86 S CA -0.764 57.534 58.200 0.163 0.000 0.820 86 S CB 1.614 64.803 63.200 -0.018 0.000 1.137 86 S HN -0.111 nan 8.310 nan 0.000 0.470 87 E N 0.964 121.214 120.200 0.082 0.000 2.072 87 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 87 E C 0.904 177.573 176.600 0.116 0.000 0.985 87 E CA 1.599 58.080 56.400 0.134 0.000 0.801 87 E CB -0.177 29.587 29.700 0.107 0.000 0.750 87 E HN 0.637 nan 8.360 nan 0.000 0.452 88 D N -0.157 120.226 120.400 -0.029 0.000 2.097 88 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 88 D C 1.586 177.860 176.300 -0.045 0.000 0.989 88 D CA 0.846 54.780 54.000 -0.111 0.000 0.827 88 D CB -0.243 40.398 40.800 -0.265 0.000 0.966 88 D HN 0.101 nan 8.370 nan 0.000 0.456 89 F N 0.957 120.934 119.950 0.044 0.000 2.171 89 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 89 F C 2.753 178.599 175.800 0.078 0.000 1.090 89 F CA 0.596 58.623 58.000 0.043 0.000 1.293 89 F CB -1.006 38.022 39.000 0.047 0.000 1.013 89 F HN -0.103 nan 8.300 nan 0.000 0.486 90 S N -0.534 115.356 115.700 0.317 0.000 2.383 90 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 90 S C 2.231 177.019 174.600 0.313 0.000 1.026 90 S CA 1.354 59.748 58.200 0.324 0.000 0.981 90 S CB -0.214 63.194 63.200 0.347 0.000 0.818 90 S HN 0.376 nan 8.310 nan 0.000 0.472 91 K N -0.025 120.449 120.400 0.123 0.000 2.103 91 K HA 0.041 4.360 4.320 -0.000 0.000 0.204 91 K C 2.196 178.722 176.600 -0.123 0.000 1.052 91 K CA 1.150 57.249 56.287 -0.313 0.000 0.945 91 K CB -0.166 31.940 32.500 -0.657 0.000 0.722 91 K HN 0.383 nan 8.250 nan 0.000 0.443 92 M N 0.308 119.887 119.600 -0.035 0.000 2.067 92 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 92 M C 2.347 178.653 176.300 0.010 0.000 1.069 92 M CA 1.866 57.148 55.300 -0.030 0.000 1.117 92 M CB -0.330 32.305 32.600 0.058 0.000 1.334 92 M HN 0.247 nan 8.290 nan 0.000 0.407 93 A N 0.454 123.335 122.820 0.102 0.000 1.883 93 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 93 A C 2.393 180.118 177.584 0.235 0.000 1.186 93 A CA 2.186 54.286 52.037 0.106 0.000 0.624 93 A CB -1.210 17.924 19.000 0.224 0.000 0.822 93 A HN 0.523 nan 8.150 nan 0.000 0.444 94 A N -0.595 122.464 122.820 0.399 0.000 1.940 94 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 94 A C 2.229 180.130 177.584 0.528 0.000 1.176 94 A CA 1.863 54.246 52.037 0.576 0.000 0.631 94 A CB -0.446 18.948 19.000 0.658 0.000 0.814 94 A HN 0.554 nan 8.150 nan 0.000 0.446 95 R N -0.304 120.300 120.500 0.174 0.000 2.092 95 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 95 R C 2.167 178.442 176.300 -0.042 0.000 1.119 95 R CA 1.613 57.623 56.100 -0.150 0.000 0.970 95 R CB -0.174 29.865 30.300 -0.434 0.000 0.864 95 R HN 0.532 nan 8.270 nan 0.000 0.440 96 K N -0.706 119.651 120.400 -0.073 0.000 2.097 96 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 96 K C 1.820 178.352 176.600 -0.112 0.000 1.050 96 K CA 1.382 57.582 56.287 -0.145 0.000 0.938 96 K CB -0.132 32.210 32.500 -0.262 0.000 0.718 96 K HN 0.202 nan 8.250 nan 0.000 0.442 97 Y N 0.952 121.297 120.300 0.075 0.000 2.242 97 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 97 Y C 2.526 178.481 175.900 0.092 0.000 1.137 97 Y CA 0.993 59.139 58.100 0.078 0.000 1.181 97 Y CB -0.640 37.875 38.460 0.092 0.000 0.989 97 Y HN 0.070 nan 8.280 nan 0.000 0.527 98 A N 0.182 123.177 122.820 0.292 0.000 1.902 98 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 98 A C 2.345 180.021 177.584 0.154 0.000 1.181 98 A CA 1.430 53.616 52.037 0.248 0.000 0.623 98 A CB -0.365 18.850 19.000 0.358 0.000 0.818 98 A HN 0.213 nan 8.150 nan 0.000 0.443 99 R N -0.388 120.169 120.500 0.094 0.000 2.075 99 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 99 R C 2.030 178.369 176.300 0.065 0.000 1.126 99 R CA 1.300 57.432 56.100 0.054 0.000 0.963 99 R CB -0.775 29.526 30.300 0.002 0.000 0.858 99 R HN 0.662 nan 8.270 nan 0.000 0.435 100 I N 0.416 121.027 120.570 0.068 0.000 2.208 100 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 100 I C 2.340 178.524 176.117 0.112 0.000 1.097 100 I CA 1.197 62.542 61.300 0.074 0.000 1.363 100 I CB -0.361 37.688 38.000 0.081 0.000 1.051 100 I HN -0.104 nan 8.210 nan 0.000 0.413 101 V N 0.315 120.310 119.914 0.134 0.000 2.358 101 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 101 V C 2.427 178.666 176.094 0.242 0.000 1.047 101 V CA 1.760 64.158 62.300 0.163 0.000 1.035 101 V CB -0.737 31.140 31.823 0.090 0.000 0.658 101 V HN 0.459 nan 8.190 nan 0.000 0.452 102 Q N -0.147 119.757 119.800 0.173 0.000 2.061 102 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 102 Q C 2.358 178.426 176.000 0.113 0.000 0.984 102 Q CA 1.685 57.578 55.803 0.150 0.000 0.846 102 Q CB -0.245 28.553 28.738 0.100 0.000 0.902 102 Q HN 0.570 nan 8.270 nan 0.000 0.421 103 K N 0.067 120.522 120.400 0.091 0.000 2.209 103 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 103 K C 1.498 178.133 176.600 0.059 0.000 1.048 103 K CA 0.543 56.865 56.287 0.057 0.000 0.940 103 K CB 0.038 32.564 32.500 0.043 0.000 0.729 103 K HN 0.094 nan 8.250 nan 0.000 0.451 104 L N 0.047 121.343 121.223 0.122 0.000 2.610 104 L HA 0.032 4.372 4.340 -0.000 0.000 0.232 104 L C 0.944 177.799 176.870 -0.024 0.000 1.149 104 L CA 1.171 56.088 54.840 0.128 0.000 0.872 104 L CB -0.464 41.767 42.059 0.288 0.000 0.992 104 L HN 0.442 nan 8.230 nan 0.000 0.447 105 G N -1.593 107.160 108.800 -0.079 0.000 2.167 105 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.194 105 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.194 105 G C -0.117 174.461 174.900 -0.538 0.000 1.027 105 G CA -0.458 44.465 45.100 -0.294 0.000 0.717 105 G HN 0.139 nan 8.290 nan 0.000 0.501 106 F N 0.493 120.451 119.950 0.014 0.000 2.507 106 F HA 0.544 5.070 4.527 -0.000 0.000 0.325 106 F C -1.752 174.062 175.800 0.024 0.000 1.116 106 F CA -2.562 55.448 58.000 0.016 0.000 0.930 106 F CB 2.514 41.524 39.000 0.016 0.000 1.146 106 F HN -0.103 nan 8.300 nan 0.000 0.447 107 P HA 0.162 nan 4.420 nan 0.000 0.230 107 P C -0.645 176.733 177.300 0.130 0.000 1.791 107 P CA 0.217 63.386 63.100 0.114 0.000 1.020 107 P CB -0.028 31.719 31.700 0.079 0.000 1.977 108 A N 3.406 126.316 122.820 0.150 0.000 2.331 108 A HA 0.491 4.810 4.320 -0.000 0.000 0.283 108 A C 0.603 178.267 177.584 0.134 0.000 1.142 108 A CA -0.301 51.819 52.037 0.137 0.000 0.812 108 A CB 0.870 19.957 19.000 0.146 0.000 1.074 108 A HN 0.140 nan 8.150 nan 0.000 0.497 109 K N 0.249 120.729 120.400 0.134 0.000 2.512 109 K HA 0.555 4.875 4.320 -0.000 0.000 0.272 109 K C -1.257 175.496 176.600 0.256 0.000 1.033 109 K CA -0.464 55.919 56.287 0.160 0.000 1.096 109 K CB 0.236 32.808 32.500 0.120 0.000 1.498 109 K HN 0.572 nan 8.250 nan 0.000 0.629 110 F N 1.195 121.182 119.950 0.062 0.000 2.794 110 F HA 0.259 4.786 4.527 -0.000 0.000 0.353 110 F C -0.438 175.416 175.800 0.090 0.000 1.371 110 F CA -0.534 57.514 58.000 0.080 0.000 1.173 110 F CB 0.722 39.757 39.000 0.060 0.000 1.693 110 F HN 0.185 nan 8.300 nan 0.000 0.606 111 K N 2.825 123.224 120.400 -0.003 0.000 2.156 111 K HA 0.260 4.579 4.320 -0.000 0.000 0.271 111 K C -0.192 176.374 176.600 -0.058 0.000 0.995 111 K CA -0.165 56.123 56.287 0.003 0.000 0.890 111 K CB 0.748 33.258 32.500 0.016 0.000 1.073 111 K HN 0.504 nan 8.250 nan 0.000 0.454 112 D N 2.789 123.187 120.400 -0.004 0.000 2.689 112 D HA -0.261 4.379 4.640 -0.000 0.000 0.237 112 D C -0.328 175.936 176.300 -0.058 0.000 1.148 112 D CA 0.772 54.761 54.000 -0.019 0.000 0.656 112 D CB -1.530 39.243 40.800 -0.045 0.000 1.050 112 D HN 0.422 nan 8.370 nan 0.000 0.426 113 F N 1.108 120.963 119.950 -0.158 0.000 2.607 113 F HA 0.225 4.752 4.527 -0.000 0.000 0.374 113 F C 0.570 176.337 175.800 -0.055 0.000 1.104 113 F CA 0.431 58.325 58.000 -0.175 0.000 1.296 113 F CB 0.602 39.558 39.000 -0.074 0.000 1.085 113 F HN -0.166 nan 8.300 nan 0.000 0.584 114 K N 7.461 127.249 120.400 -1.019 0.000 2.550 114 K HA 0.290 4.609 4.320 -0.000 0.000 0.252 114 K C -1.487 174.695 176.600 -0.697 0.000 0.943 114 K CA -0.628 55.278 56.287 -0.635 0.000 0.806 114 K CB 1.601 33.912 32.500 -0.314 0.000 1.289 114 K HN 0.492 nan 8.250 nan 0.000 0.435 115 I N 4.850 125.162 120.570 -0.430 0.000 2.396 115 I HA 0.084 4.253 4.170 -0.000 0.000 0.289 115 I C 1.438 177.462 176.117 -0.155 0.000 1.056 115 I CA 0.290 61.450 61.300 -0.234 0.000 1.365 115 I CB 1.257 39.217 38.000 -0.066 0.000 1.407 115 I HN 0.523 nan 8.210 nan 0.000 0.509 116 Q N 3.945 123.669 119.800 -0.125 0.000 2.394 116 Q HA 0.148 4.487 4.340 -0.000 0.000 0.218 116 Q C 0.151 176.122 176.000 -0.047 0.000 0.907 116 Q CA 0.461 56.213 55.803 -0.085 0.000 0.919 116 Q CB 0.496 29.184 28.738 -0.084 0.000 1.051 116 Q HN 0.651 nan 8.270 nan 0.000 0.538 117 N N -0.237 118.444 118.700 -0.031 0.000 2.431 117 N HA 0.380 5.120 4.740 -0.000 0.000 0.275 117 N C -1.896 173.614 175.510 -0.000 0.000 1.091 117 N CA -0.266 52.776 53.050 -0.013 0.000 0.922 117 N CB 1.515 39.998 38.487 -0.006 0.000 1.666 117 N HN -0.114 nan 8.380 nan 0.000 0.484 118 I N 2.186 122.754 120.570 -0.003 0.000 2.466 118 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 118 I C -0.676 175.445 176.117 0.006 0.000 1.026 118 I CA -1.061 60.240 61.300 0.001 0.000 1.078 118 I CB 2.010 39.995 38.000 -0.025 0.000 1.249 118 I HN 0.148 nan 8.210 nan 0.000 0.429 119 V N 4.899 124.825 119.914 0.020 0.000 2.417 119 V HA 0.811 4.931 4.120 -0.000 0.000 0.291 119 V C 0.414 176.526 176.094 0.030 0.000 1.024 119 V CA -0.351 61.966 62.300 0.029 0.000 0.861 119 V CB 1.501 33.345 31.823 0.036 0.000 0.985 119 V HN 0.922 nan 8.190 nan 0.000 0.436 120 G N 2.586 111.406 108.800 0.033 0.000 2.658 120 G HA2 0.838 4.798 3.960 -0.000 0.000 0.292 120 G HA3 0.838 4.798 3.960 -0.000 0.000 0.292 120 G C -0.851 174.067 174.900 0.030 0.000 1.320 120 G CA -0.300 44.818 45.100 0.030 0.000 0.933 120 G HN 1.016 nan 8.290 nan 0.000 0.476 121 S N -2.190 113.513 115.700 0.004 0.000 2.550 121 S HA 0.768 5.238 4.470 -0.000 0.000 0.270 121 S C -0.393 174.160 174.600 -0.077 0.000 1.145 121 S CA -0.301 57.894 58.200 -0.009 0.000 0.852 121 S CB 1.049 64.258 63.200 0.015 0.000 1.119 121 S HN 2.029 nan 8.310 nan 0.000 0.465 122 C N -0.188 119.049 119.300 -0.105 0.000 3.332 122 C HA 0.912 5.372 4.460 -0.000 0.000 0.329 122 C C -1.809 173.132 174.990 -0.082 0.000 1.434 122 C CA -0.659 58.257 59.018 -0.170 0.000 1.314 122 C CB 0.887 28.369 27.740 -0.430 0.000 1.664 122 C HN 0.976 nan 8.230 nan 0.000 0.457 123 D N 0.173 120.530 120.400 -0.072 0.000 2.620 123 D HA 0.442 5.082 4.640 -0.000 0.000 0.252 123 D C 0.723 177.021 176.300 -0.004 0.000 1.207 123 D CA -0.380 53.602 54.000 -0.030 0.000 0.884 123 D CB 2.018 42.801 40.800 -0.028 0.000 1.262 123 D HN 0.978 nan 8.370 nan 0.000 0.552 124 V N 1.399 121.295 119.914 -0.030 0.000 3.461 124 V HA 0.156 4.276 4.120 -0.000 0.000 0.267 124 V C 0.838 176.885 176.094 -0.079 0.000 1.186 124 V CA 0.425 62.706 62.300 -0.032 0.000 1.154 124 V CB -1.057 30.591 31.823 -0.292 0.000 0.802 124 V HN 0.772 nan 8.190 nan 0.000 0.474 125 K N 0.457 120.813 120.400 -0.074 0.000 3.192 125 K HA -0.197 4.123 4.320 -0.000 0.000 0.278 125 K C -0.370 176.328 176.600 0.165 0.000 1.164 125 K CA 1.121 57.435 56.287 0.046 0.000 0.816 125 K CB -2.057 30.506 32.500 0.106 0.000 1.256 125 K HN 0.909 nan 8.250 nan 0.000 0.497 126 F N -2.725 117.270 119.950 0.074 0.000 2.650 126 F HA 0.599 5.126 4.527 -0.000 0.000 0.310 126 F C -3.019 172.811 175.800 0.050 0.000 1.112 126 F CA -2.853 55.178 58.000 0.051 0.000 0.986 126 F CB 0.949 39.972 39.000 0.038 0.000 1.285 126 F HN -0.302 nan 8.300 nan 0.000 0.440 127 P HA 0.282 nan 4.420 nan 0.000 0.272 127 P C -0.796 176.651 177.300 0.245 0.000 1.223 127 P CA -0.076 63.131 63.100 0.179 0.000 0.784 127 P CB 1.546 33.328 31.700 0.137 0.000 0.923 128 I N 1.949 122.603 120.570 0.141 0.000 2.530 128 I HA 0.333 4.503 4.170 -0.000 0.000 0.297 128 I C 0.994 177.162 176.117 0.085 0.000 1.011 128 I CA -0.979 60.404 61.300 0.137 0.000 1.107 128 I CB 1.615 39.646 38.000 0.051 0.000 1.285 128 I HN 0.260 nan 8.210 nan 0.000 0.436 129 R N 5.322 125.891 120.500 0.117 0.000 2.419 129 R HA 0.322 4.662 4.340 -0.000 0.000 0.305 129 R C 1.045 177.327 176.300 -0.031 0.000 1.242 129 R CA -0.295 55.854 56.100 0.081 0.000 1.105 129 R CB 0.563 30.963 30.300 0.168 0.000 1.116 129 R HN 0.587 nan 8.270 nan 0.000 0.523 130 L N 1.246 122.372 121.223 -0.161 0.000 2.012 130 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 130 L C 2.457 179.075 176.870 -0.419 0.000 1.073 130 L CA 1.571 56.144 54.840 -0.444 0.000 0.748 130 L CB -0.325 41.191 42.059 -0.905 0.000 0.891 130 L HN 0.627 nan 8.230 nan 0.000 0.431 131 E N 0.331 120.428 120.200 -0.171 0.000 2.058 131 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 131 E C 2.164 178.767 176.600 0.005 0.000 0.997 131 E CA 1.327 57.765 56.400 0.063 0.000 0.801 131 E CB -0.196 29.596 29.700 0.152 0.000 0.746 131 E HN 0.485 nan 8.360 nan 0.000 0.450 132 G N 1.325 110.107 108.800 -0.031 0.000 2.422 132 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 132 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 132 G C 1.558 176.168 174.900 -0.482 0.000 1.146 132 G CA 0.610 45.687 45.100 -0.038 0.000 0.769 132 G HN 0.301 nan 8.290 nan 0.000 0.547 133 L N 0.385 121.173 121.223 -0.724 0.000 2.072 133 L HA 0.126 4.466 4.340 -0.000 0.000 0.205 133 L C 3.178 179.898 176.870 -0.251 0.000 1.079 133 L CA 1.394 55.674 54.840 -0.932 0.000 0.752 133 L CB -0.207 41.508 42.059 -0.572 0.000 0.906 133 L HN 0.268 nan 8.230 nan 0.000 0.436 134 A N -0.939 121.810 122.820 -0.118 0.000 1.898 134 A HA -0.303 4.017 4.320 -0.000 0.000 0.216 134 A C 2.129 179.783 177.584 0.116 0.000 1.181 134 A CA 1.688 53.756 52.037 0.051 0.000 0.620 134 A CB -1.042 18.020 19.000 0.102 0.000 0.819 134 A HN 0.608 nan 8.150 nan 0.000 0.442 135 Y N 1.768 122.054 120.300 -0.023 0.000 2.224 135 Y HA -0.200 4.350 4.550 -0.000 0.000 0.289 135 Y C 2.756 178.651 175.900 -0.009 0.000 1.146 135 Y CA 1.927 60.027 58.100 0.000 0.000 1.182 135 Y CB -0.159 38.307 38.460 0.009 0.000 0.983 135 Y HN 0.417 nan 8.280 nan 0.000 0.524 136 S N -1.842 113.881 115.700 0.038 0.000 2.527 136 S HA -0.047 4.423 4.470 -0.000 0.000 0.222 136 S C 0.110 174.500 174.600 -0.350 0.000 0.985 136 S CA 0.678 58.819 58.200 -0.099 0.000 0.921 136 S CB -0.489 62.750 63.200 0.065 0.000 0.772 136 S HN 0.578 nan 8.310 nan 0.000 0.529 137 H N 0.219 119.314 119.070 0.042 0.000 2.624 137 H HA 0.662 5.217 4.556 -0.000 0.000 0.233 137 H C 1.231 176.641 175.328 0.138 0.000 1.376 137 H CA -0.051 56.110 56.048 0.189 0.000 1.137 137 H CB 0.223 30.142 29.762 0.261 0.000 1.867 137 H HN 0.323 nan 8.280 nan 0.000 0.547 138 A N 1.017 123.869 122.820 0.053 0.000 1.948 138 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 138 A C 2.395 179.931 177.584 -0.081 0.000 1.177 138 A CA 1.888 53.910 52.037 -0.025 0.000 0.636 138 A CB -0.637 18.298 19.000 -0.109 0.000 0.815 138 A HN 0.558 nan 8.150 nan 0.000 0.449 139 A N -2.062 120.648 122.820 -0.183 0.000 2.172 139 A HA 0.211 4.531 4.320 -0.000 0.000 0.216 139 A C 1.460 178.678 177.584 -0.611 0.000 1.154 139 A CA 1.230 52.999 52.037 -0.447 0.000 0.701 139 A CB -0.533 18.066 19.000 -0.668 0.000 0.789 139 A HN 0.547 nan 8.150 nan 0.000 0.465 140 F N -1.216 118.603 119.950 -0.219 0.000 2.784 140 F HA 0.253 4.779 4.527 -0.000 0.000 0.323 140 F C 0.691 176.213 175.800 -0.463 0.000 1.085 140 F CA -0.155 57.586 58.000 -0.431 0.000 1.196 140 F CB 0.184 38.664 39.000 -0.865 0.000 1.053 140 F HN -0.116 nan 8.300 nan 0.000 0.578 141 S N -0.058 115.599 115.700 -0.071 0.000 2.525 141 S HA 0.618 5.088 4.470 -0.000 0.000 0.290 141 S C -0.108 174.511 174.600 0.032 0.000 1.152 141 S CA -0.585 57.608 58.200 -0.012 0.000 1.072 141 S CB 1.678 64.924 63.200 0.077 0.000 1.027 141 S HN -0.013 nan 8.310 nan 0.000 0.500 142 S N 2.491 118.235 115.700 0.073 0.000 2.774 142 S HA 0.398 4.868 4.470 -0.000 0.000 0.297 142 S C -1.727 172.994 174.600 0.201 0.000 1.143 142 S CA -0.500 57.758 58.200 0.097 0.000 1.090 142 S CB 0.473 63.707 63.200 0.058 0.000 1.019 142 S HN 0.641 nan 8.310 nan 0.000 0.482 143 Y N 2.882 123.202 120.300 0.033 0.000 2.402 143 Y HA 0.401 4.951 4.550 -0.000 0.000 0.325 143 Y C -0.709 175.216 175.900 0.041 0.000 1.009 143 Y CA -1.187 56.936 58.100 0.038 0.000 1.278 143 Y CB 0.721 39.197 38.460 0.027 0.000 1.105 143 Y HN 0.599 nan 8.280 nan 0.000 0.476 144 E N 8.052 128.116 120.200 -0.226 0.000 2.795 144 E HA 0.212 4.562 4.350 -0.000 0.000 0.226 144 E C -2.173 174.244 176.600 -0.306 0.000 1.088 144 E CA -1.942 54.300 56.400 -0.262 0.000 0.812 144 E CB 1.084 30.738 29.700 -0.076 0.000 1.328 144 E HN 0.416 nan 8.360 nan 0.000 0.410 145 P HA -0.228 nan 4.420 nan 0.000 0.219 145 P C 0.615 177.833 177.300 -0.136 0.000 1.144 145 P CA 1.261 64.150 63.100 -0.352 0.000 0.806 145 P CB 0.420 31.878 31.700 -0.404 0.000 0.771 146 E N -1.173 118.959 120.200 -0.114 0.000 2.285 146 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 146 E C 1.861 178.459 176.600 -0.002 0.000 0.997 146 E CA 0.301 56.673 56.400 -0.047 0.000 0.845 146 E CB -0.263 29.411 29.700 -0.044 0.000 0.782 146 E HN 0.165 nan 8.360 nan 0.000 0.491 147 L N -0.809 120.425 121.223 0.019 0.000 2.286 147 L HA 0.274 4.614 4.340 -0.000 0.000 0.203 147 L C -0.236 176.755 176.870 0.201 0.000 1.068 147 L CA 1.003 55.894 54.840 0.084 0.000 0.811 147 L CB 0.588 42.691 42.059 0.073 0.000 0.989 147 L HN -0.055 nan 8.230 nan 0.000 0.467 148 F N 0.374 120.331 119.950 0.012 0.000 2.604 148 F HA 0.457 4.984 4.527 -0.000 0.000 0.316 148 F C -2.096 173.762 175.800 0.096 0.000 1.136 148 F CA -1.923 56.118 58.000 0.068 0.000 0.989 148 F CB 1.348 40.393 39.000 0.075 0.000 1.258 148 F HN -0.182 nan 8.300 nan 0.000 0.451 149 P HA 0.082 nan 4.420 nan 0.000 0.230 149 P C 0.424 177.680 177.300 -0.074 0.000 1.158 149 P CA 0.682 63.681 63.100 -0.169 0.000 0.769 149 P CB 0.229 31.855 31.700 -0.122 0.000 0.807 150 G N 0.382 108.948 108.800 -0.390 0.000 2.410 150 G HA2 0.478 4.438 3.960 -0.000 0.000 0.330 150 G HA3 0.478 4.438 3.960 -0.000 0.000 0.330 150 G C -1.211 173.704 174.900 0.025 0.000 1.142 150 G CA -0.694 44.094 45.100 -0.520 0.000 0.902 150 G HN 0.218 nan 8.290 nan 0.000 0.491 151 L N 2.325 123.464 121.223 -0.140 0.000 2.305 151 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 151 L C -0.418 176.473 176.870 0.036 0.000 1.085 151 L CA -0.974 53.879 54.840 0.022 0.000 0.813 151 L CB 0.588 42.520 42.059 -0.212 0.000 1.157 151 L HN 0.207 nan 8.230 nan 0.000 0.436 152 I N 5.896 126.535 120.570 0.116 0.000 2.301 152 I HA 0.101 4.271 4.170 -0.000 0.000 0.292 152 I C -0.630 175.554 176.117 0.111 0.000 1.046 152 I CA -0.111 61.245 61.300 0.094 0.000 1.282 152 I CB 0.257 38.296 38.000 0.064 0.000 1.409 152 I HN 0.549 nan 8.210 nan 0.000 0.484 153 Y N 6.959 127.268 120.300 0.015 0.000 2.417 153 Y HA 0.392 4.942 4.550 -0.000 0.000 0.336 153 Y C 0.303 176.239 175.900 0.061 0.000 0.961 153 Y CA -0.640 57.480 58.100 0.033 0.000 1.215 153 Y CB 0.730 39.172 38.460 -0.031 0.000 1.120 153 Y HN 0.431 nan 8.280 nan 0.000 0.499 154 R N 6.984 127.454 120.500 -0.050 0.000 2.391 154 R HA 0.246 4.585 4.340 -0.000 0.000 0.310 154 R C -0.257 176.114 176.300 0.118 0.000 1.174 154 R CA -0.391 55.740 56.100 0.052 0.000 1.118 154 R CB 0.550 30.857 30.300 0.013 0.000 1.134 154 R HN 0.705 nan 8.270 nan 0.000 0.524 155 M N 2.522 122.269 119.600 0.245 0.000 2.238 155 M HA 0.040 4.520 4.480 -0.000 0.000 0.347 155 M C 0.679 177.107 176.300 0.214 0.000 1.173 155 M CA 0.237 55.707 55.300 0.284 0.000 1.147 155 M CB 0.763 33.527 32.600 0.273 0.000 1.547 155 M HN 0.251 nan 8.290 nan 0.000 0.455 156 K N 2.822 123.371 120.400 0.248 0.000 2.166 156 K HA 0.207 4.527 4.320 -0.000 0.000 0.201 156 K C -0.323 176.349 176.600 0.119 0.000 1.052 156 K CA 0.732 57.124 56.287 0.175 0.000 0.969 156 K CB 0.236 32.858 32.500 0.204 0.000 0.761 156 K HN 0.550 nan 8.250 nan 0.000 0.459 157 V N 4.874 124.857 119.914 0.114 0.000 2.419 157 V HA 0.223 4.343 4.120 -0.000 0.000 0.287 157 V C -2.365 173.766 176.094 0.063 0.000 1.017 157 V CA -1.696 60.650 62.300 0.076 0.000 0.844 157 V CB 1.977 33.841 31.823 0.067 0.000 1.011 157 V HN 0.076 nan 8.190 nan 0.000 0.429 158 P HA 0.218 nan 4.420 nan 0.000 0.276 158 P C -0.610 176.730 177.300 0.066 0.000 1.261 158 P CA -0.731 62.400 63.100 0.052 0.000 0.800 158 P CB 1.290 33.013 31.700 0.039 0.000 1.066 159 K N 1.550 121.982 120.400 0.055 0.000 2.110 159 K HA 0.226 4.545 4.320 -0.000 0.000 0.260 159 K C -0.589 176.045 176.600 0.057 0.000 1.126 159 K CA -0.047 56.276 56.287 0.059 0.000 1.005 159 K CB -0.589 31.935 32.500 0.040 0.000 1.336 159 K HN 0.309 nan 8.250 nan 0.000 0.369 160 I N 3.389 124.007 120.570 0.080 0.000 2.769 160 I HA 0.265 4.435 4.170 -0.000 0.000 0.298 160 I C -0.427 175.757 176.117 0.112 0.000 1.128 160 I CA -1.042 60.307 61.300 0.082 0.000 1.031 160 I CB 2.004 40.053 38.000 0.081 0.000 1.235 160 I HN 0.056 nan 8.210 nan 0.000 0.423 161 V N 6.008 125.980 119.914 0.096 0.000 2.398 161 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 161 V C -0.291 175.876 176.094 0.122 0.000 1.026 161 V CA -0.567 61.800 62.300 0.112 0.000 0.868 161 V CB 1.846 33.712 31.823 0.071 0.000 0.982 161 V HN 0.391 nan 8.190 nan 0.000 0.443 162 L N 5.862 127.180 121.223 0.158 0.000 2.346 162 L HA 0.590 4.930 4.340 -0.000 0.000 0.276 162 L C -0.436 176.500 176.870 0.110 0.000 1.006 162 L CA -0.191 54.727 54.840 0.129 0.000 0.817 162 L CB 1.679 43.792 42.059 0.091 0.000 1.272 162 L HN 0.413 nan 8.230 nan 0.000 0.421 163 L N 4.597 125.877 121.223 0.095 0.000 2.280 163 L HA 0.562 4.902 4.340 -0.000 0.000 0.287 163 L C -0.626 176.165 176.870 -0.130 0.000 1.023 163 L CA -0.336 54.507 54.840 0.006 0.000 0.819 163 L CB 1.005 43.171 42.059 0.178 0.000 1.212 163 L HN 0.487 nan 8.230 nan 0.000 0.420 164 I N 3.102 123.494 120.570 -0.298 0.000 2.354 164 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 164 I C -0.499 175.311 176.117 -0.512 0.000 0.989 164 I CA -0.261 60.884 61.300 -0.258 0.000 1.188 164 I CB 1.240 39.147 38.000 -0.156 0.000 1.342 164 I HN 0.329 nan 8.210 nan 0.000 0.457 165 F N 4.109 124.056 119.950 -0.005 0.000 2.483 165 F HA 0.339 4.866 4.527 -0.000 0.000 0.329 165 F C 1.199 176.975 175.800 -0.040 0.000 1.064 165 F CA -0.694 57.291 58.000 -0.025 0.000 0.986 165 F CB 1.233 40.221 39.000 -0.020 0.000 1.218 165 F HN 0.105 nan 8.300 nan 0.000 0.484 166 V N 0.463 120.471 119.914 0.157 0.000 2.392 166 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 166 V C 2.105 178.250 176.094 0.086 0.000 1.059 166 V CA 2.281 64.633 62.300 0.087 0.000 1.051 166 V CB -0.986 30.890 31.823 0.088 0.000 0.658 166 V HN 0.903 nan 8.190 nan 0.000 0.455 167 S N 0.168 115.928 115.700 0.099 0.000 2.469 167 S HA 0.054 4.524 4.470 -0.000 0.000 0.238 167 S C 1.749 176.361 174.600 0.020 0.000 0.998 167 S CA 1.191 59.424 58.200 0.055 0.000 0.957 167 S CB 0.011 63.229 63.200 0.031 0.000 0.764 167 S HN 1.269 nan 8.310 nan 0.000 0.514 168 G N -0.181 108.626 108.800 0.011 0.000 2.179 168 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 168 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 168 G C -0.082 174.798 174.900 -0.032 0.000 0.990 168 G CA -0.041 44.993 45.100 -0.109 0.000 0.646 168 G HN 0.547 nan 8.290 nan 0.000 0.517 169 K N 0.764 121.202 120.400 0.063 0.000 2.249 169 K HA 0.679 4.999 4.320 -0.000 0.000 0.280 169 K C 0.390 177.127 176.600 0.229 0.000 1.033 169 K CA -0.140 56.201 56.287 0.090 0.000 0.946 169 K CB 0.767 33.277 32.500 0.017 0.000 1.005 169 K HN 0.204 nan 8.250 nan 0.000 0.469 170 I N 2.794 123.471 120.570 0.179 0.000 2.582 170 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 170 I C -0.673 175.556 176.117 0.188 0.000 1.066 170 I CA -0.994 60.435 61.300 0.216 0.000 1.053 170 I CB 1.646 39.764 38.000 0.197 0.000 1.241 170 I HN 0.165 nan 8.210 nan 0.000 0.421 171 V N 6.564 126.620 119.914 0.237 0.000 2.459 171 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 171 V C -0.013 176.169 176.094 0.147 0.000 1.029 171 V CA -0.488 61.924 62.300 0.187 0.000 0.874 171 V CB 2.381 34.354 31.823 0.250 0.000 0.985 171 V HN 0.469 nan 8.190 nan 0.000 0.438 172 I N 3.919 124.554 120.570 0.109 0.000 2.410 172 I HA 0.559 4.729 4.170 -0.000 0.000 0.286 172 I C -0.132 176.028 176.117 0.071 0.000 1.009 172 I CA -0.041 61.319 61.300 0.100 0.000 1.111 172 I CB 2.033 40.098 38.000 0.108 0.000 1.262 172 I HN 0.633 nan 8.210 nan 0.000 0.443 173 T N 3.030 117.625 114.554 0.067 0.000 2.883 173 T HA 0.689 5.038 4.350 -0.000 0.000 0.296 173 T C 0.483 175.205 174.700 0.036 0.000 1.117 173 T CA 0.372 62.499 62.100 0.045 0.000 1.006 173 T CB 1.789 70.684 68.868 0.044 0.000 1.191 173 T HN 0.956 nan 8.240 nan 0.000 0.508 174 G N 0.779 109.592 108.800 0.021 0.000 2.179 174 G HA2 0.080 4.040 3.960 -0.000 0.000 0.220 174 G HA3 0.080 4.040 3.960 -0.000 0.000 0.220 174 G C 0.343 175.246 174.900 0.004 0.000 0.990 174 G CA 0.135 45.243 45.100 0.013 0.000 0.646 174 G HN 1.268 nan 8.290 nan 0.000 0.517 175 A N -0.239 122.580 122.820 -0.002 0.000 2.388 175 A HA 0.763 5.082 4.320 -0.000 0.000 0.257 175 A C 1.018 178.587 177.584 -0.025 0.000 1.095 175 A CA 1.073 53.100 52.037 -0.017 0.000 0.791 175 A CB 0.718 19.696 19.000 -0.037 0.000 1.029 175 A HN 0.244 nan 8.150 nan 0.000 0.489 176 K N 0.204 120.588 120.400 -0.027 0.000 2.352 176 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 176 K C -0.118 176.463 176.600 -0.032 0.000 1.038 176 K CA 0.867 57.135 56.287 -0.031 0.000 1.023 176 K CB 0.257 32.739 32.500 -0.029 0.000 0.840 176 K HN 0.724 nan 8.250 nan 0.000 0.519 177 M N 0.247 119.822 119.600 -0.041 0.000 2.386 177 M HA 0.255 4.735 4.480 -0.000 0.000 0.293 177 M C 0.512 176.749 176.300 -0.105 0.000 1.120 177 M CA -0.474 54.797 55.300 -0.050 0.000 0.909 177 M CB 1.869 34.450 32.600 -0.032 0.000 1.661 177 M HN -0.013 nan 8.290 nan 0.000 0.452 178 R N 0.038 120.446 120.500 -0.154 0.000 2.159 178 R HA -0.137 4.202 4.340 -0.000 0.000 0.237 178 R C 0.286 176.269 176.300 -0.528 0.000 1.131 178 R CA 1.864 57.750 56.100 -0.358 0.000 0.982 178 R CB -0.160 29.919 30.300 -0.368 0.000 0.868 178 R HN 0.466 nan 8.270 nan 0.000 0.453 179 D N 1.074 121.337 120.400 -0.228 0.000 2.218 179 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 179 D C 1.508 177.776 176.300 -0.054 0.000 0.976 179 D CA 1.255 55.208 54.000 -0.078 0.000 0.853 179 D CB -0.051 40.763 40.800 0.023 0.000 0.939 179 D HN 0.529 nan 8.370 nan 0.000 0.481 180 E N -0.320 119.836 120.200 -0.074 0.000 2.106 180 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 180 E C 1.920 178.511 176.600 -0.015 0.000 0.984 180 E CA 1.069 57.455 56.400 -0.024 0.000 0.806 180 E CB -0.005 29.683 29.700 -0.020 0.000 0.750 180 E HN 0.172 nan 8.360 nan 0.000 0.458 181 T N 0.605 115.100 114.554 -0.098 0.000 2.708 181 T HA -0.161 4.188 4.350 -0.000 0.000 0.266 181 T C 1.459 176.220 174.700 0.102 0.000 1.037 181 T CA 1.206 63.273 62.100 -0.057 0.000 1.146 181 T CB -0.315 68.431 68.868 -0.203 0.000 0.865 181 T HN 0.170 nan 8.240 nan 0.000 0.435 182 Y N 1.386 121.723 120.300 0.062 0.000 2.163 182 Y HA 0.066 4.616 4.550 -0.000 0.000 0.288 182 Y C 2.487 178.414 175.900 0.045 0.000 1.136 182 Y CA 0.379 58.506 58.100 0.046 0.000 1.147 182 Y CB -0.818 37.589 38.460 -0.088 0.000 0.987 182 Y HN 0.061 nan 8.280 nan 0.000 0.509 183 K N 0.538 121.038 120.400 0.167 0.000 2.097 183 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 183 K C 2.239 178.885 176.600 0.077 0.000 1.049 183 K CA 1.247 57.586 56.287 0.086 0.000 0.933 183 K CB -0.543 31.989 32.500 0.053 0.000 0.717 183 K HN 0.179 nan 8.250 nan 0.000 0.442 184 A N -0.234 122.646 122.820 0.099 0.000 1.933 184 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 184 A C 2.137 179.774 177.584 0.089 0.000 1.175 184 A CA 1.490 53.575 52.037 0.080 0.000 0.628 184 A CB -0.817 18.240 19.000 0.095 0.000 0.814 184 A HN 0.461 nan 8.150 nan 0.000 0.444 185 F N 0.834 120.809 119.950 0.041 0.000 2.146 185 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 185 F C 2.171 178.005 175.800 0.058 0.000 1.096 185 F CA 1.791 59.822 58.000 0.051 0.000 1.275 185 F CB -0.061 38.994 39.000 0.093 0.000 1.008 185 F HN 0.196 nan 8.300 nan 0.000 0.480 186 E N 0.480 120.634 120.200 -0.077 0.000 2.106 186 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 186 E C 1.889 178.408 176.600 -0.134 0.000 0.984 186 E CA 1.026 57.338 56.400 -0.146 0.000 0.806 186 E CB -0.641 29.038 29.700 -0.036 0.000 0.750 186 E HN 0.434 nan 8.360 nan 0.000 0.458 187 N N 0.815 119.455 118.700 -0.100 0.000 2.120 187 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 187 N C 1.817 177.220 175.510 -0.178 0.000 1.024 187 N CA 0.596 53.585 53.050 -0.103 0.000 0.852 187 N CB -0.255 38.188 38.487 -0.073 0.000 1.003 187 N HN 0.116 nan 8.380 nan 0.000 0.424 188 I N -0.071 120.346 120.570 -0.254 0.000 2.617 188 I HA -0.109 4.060 4.170 -0.000 0.000 0.256 188 I C 1.772 177.710 176.117 -0.299 0.000 1.167 188 I CA 0.360 61.451 61.300 -0.348 0.000 1.469 188 I CB -0.370 37.397 38.000 -0.390 0.000 1.098 188 I HN 0.058 nan 8.210 nan 0.000 0.436 189 Y N 3.210 123.222 120.300 -0.479 0.000 2.069 189 Y HA -0.202 4.347 4.550 -0.000 0.000 0.278 189 Y C -0.609 175.199 175.900 -0.154 0.000 1.175 189 Y CA 2.328 60.184 58.100 -0.406 0.000 1.134 189 Y CB -1.822 36.319 38.460 -0.531 0.000 0.965 189 Y HN 0.220 nan 8.280 nan 0.000 0.498 190 P HA -0.126 nan 4.420 nan 0.000 0.220 190 P C 1.713 178.924 177.300 -0.148 0.000 1.148 190 P CA 1.727 64.726 63.100 -0.169 0.000 0.803 190 P CB -0.039 31.624 31.700 -0.062 0.000 0.782 191 V N 0.379 120.213 119.914 -0.133 0.000 2.379 191 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 191 V C 2.811 178.924 176.094 0.032 0.000 1.044 191 V CA 1.375 63.649 62.300 -0.043 0.000 1.036 191 V CB -1.199 30.489 31.823 -0.225 0.000 0.664 191 V HN -0.002 nan 8.190 nan 0.000 0.453 192 L N -0.062 121.114 121.223 -0.078 0.000 2.046 192 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 192 L C 2.656 179.629 176.870 0.172 0.000 1.077 192 L CA 1.713 56.580 54.840 0.045 0.000 0.747 192 L CB -0.784 41.248 42.059 -0.045 0.000 0.896 192 L HN 0.290 nan 8.230 nan 0.000 0.432 193 S N -0.481 115.188 115.700 -0.052 0.000 2.368 193 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 193 S C 1.904 176.355 174.600 -0.249 0.000 1.030 193 S CA 1.539 59.584 58.200 -0.260 0.000 0.999 193 S CB -0.260 62.706 63.200 -0.390 0.000 0.844 193 S HN 0.444 nan 8.310 nan 0.000 0.459 194 E N 0.015 120.086 120.200 -0.215 0.000 2.160 194 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 194 E C 0.035 176.279 176.600 -0.595 0.000 0.991 194 E CA 0.936 57.106 56.400 -0.384 0.000 0.810 194 E CB -0.025 29.439 29.700 -0.392 0.000 0.742 194 E HN 0.532 nan 8.360 nan 0.000 0.466 195 F N 0.692 120.628 119.950 -0.023 0.000 2.925 195 F HA 0.274 4.801 4.527 -0.000 0.000 0.302 195 F C 0.473 176.293 175.800 0.033 0.000 1.189 195 F CA -0.519 57.486 58.000 0.008 0.000 1.346 195 F CB 0.302 39.316 39.000 0.023 0.000 0.954 195 F HN -0.181 nan 8.300 nan 0.000 0.506 196 R N 2.114 122.640 120.500 0.043 0.000 2.489 196 R HA 0.088 4.428 4.340 -0.000 0.000 0.287 196 R C 0.267 176.602 176.300 0.058 0.000 1.053 196 R CA -0.309 55.820 56.100 0.048 0.000 1.036 196 R CB 0.495 30.591 30.300 -0.340 0.000 0.966 196 R HN 0.139 nan 8.270 nan 0.000 0.432 197 K N 5.475 125.952 120.400 0.128 0.000 2.349 197 K HA 0.131 4.451 4.320 -0.000 0.000 0.288 197 K C -0.418 176.212 176.600 0.051 0.000 1.058 197 K CA -0.188 56.153 56.287 0.089 0.000 0.953 197 K CB 0.476 33.038 32.500 0.103 0.000 0.997 197 K HN 0.522 nan 8.250 nan 0.000 0.477 198 I N 0.000 120.583 120.570 0.022 0.000 2.984 198 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 198 I CA 0.000 61.302 61.300 0.004 0.000 1.566 198 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 198 I HN 0.000 nan 8.210 nan 0.000 0.494