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 1oi1_1_A DATA FIRST_RESID 33 DATA SEQUENCE FHWEEYLKET GSISAPSECF RQSQIPPVND FKVGMKLEAR DPRNATSVCI DATA SEQUENCE ATVIGITGAR LRLRLDGSDN RNDFWRLVDS PDIQPVGTCE KEGDLLQPPL DATA SEQUENCE GYQXXXXSWP MFLLETLNGS EMASATLFKK EPPKPPLNNF KVGMKLEAID DATA SEQUENCE KKNPYLICPA TIGDVKGDEV HITFDGWSGA FDYWCKYDSR DIFPAGWCRL DATA SEQUENCE TGDVLQPPGT S 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 33 F HA 0.000 nan 4.527 nan 0.000 0.279 33 F C 0.000 175.328 175.800 -0.786 0.000 0.967 33 F CA 0.000 57.626 58.000 -0.624 0.000 1.383 33 F CB 0.000 38.710 39.000 -0.483 0.000 1.145 34 H N 5.059 123.632 119.070 -0.829 0.000 3.013 34 H HA 0.143 4.697 4.556 -0.004 0.000 0.326 34 H C -0.164 174.830 175.328 -0.556 0.000 0.973 34 H CA -0.917 54.869 56.048 -0.436 0.000 1.369 34 H CB 0.933 30.573 29.762 -0.203 0.000 1.598 34 H HN 0.910 nan 8.280 nan 0.000 0.518 35 W N 2.186 123.426 121.300 -0.099 0.000 2.321 35 W HA -0.183 4.475 4.660 -0.003 0.000 0.306 35 W C 2.412 178.972 176.519 0.069 0.000 1.217 35 W CA 1.644 59.026 57.345 0.063 0.000 1.257 35 W CB 0.273 29.864 29.460 0.217 0.000 1.145 35 W HN 0.683 nan 8.180 nan 0.000 0.509 36 E N 0.506 120.879 120.200 0.289 0.000 2.058 36 E HA -0.267 4.080 4.350 -0.003 0.000 0.194 36 E C 1.738 178.408 176.600 0.115 0.000 0.997 36 E CA 1.912 58.419 56.400 0.178 0.000 0.801 36 E CB -0.032 29.735 29.700 0.111 0.000 0.746 36 E HN 0.246 nan 8.360 nan 0.000 0.450 37 E N -0.655 119.585 120.200 0.067 0.000 2.106 37 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 37 E C 1.640 178.261 176.600 0.036 0.000 0.984 37 E CA 1.005 57.423 56.400 0.029 0.000 0.806 37 E CB -0.267 29.438 29.700 0.009 0.000 0.750 37 E HN 0.351 nan 8.360 nan 0.000 0.458 38 Y N 0.912 121.118 120.300 -0.157 0.000 2.200 38 Y HA -0.122 4.426 4.550 -0.004 0.000 0.290 38 Y C 1.706 177.635 175.900 0.049 0.000 1.137 38 Y CA 1.296 59.309 58.100 -0.146 0.000 1.163 38 Y CB -0.153 38.070 38.460 -0.394 0.000 0.988 38 Y HN -0.024 nan 8.280 nan 0.000 0.518 39 L N 0.088 121.406 121.223 0.158 0.000 2.131 39 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 39 L C 2.541 179.411 176.870 0.001 0.000 1.092 39 L CA 1.753 56.654 54.840 0.102 0.000 0.759 39 L CB -0.524 41.665 42.059 0.216 0.000 0.903 39 L HN 0.158 nan 8.230 nan 0.000 0.435 40 K N 0.475 120.882 120.400 0.011 0.000 2.025 40 K HA -0.229 4.089 4.320 -0.003 0.000 0.207 40 K C 2.094 178.667 176.600 -0.045 0.000 1.049 40 K CA 1.442 57.724 56.287 -0.007 0.000 0.933 40 K CB 0.011 32.515 32.500 0.006 0.000 0.714 40 K HN 0.228 nan 8.250 nan 0.000 0.438 41 E N -0.114 120.042 120.200 -0.072 0.000 2.058 41 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 41 E C 1.331 177.846 176.600 -0.141 0.000 0.997 41 E CA 1.868 58.212 56.400 -0.093 0.000 0.801 41 E CB -0.016 29.634 29.700 -0.083 0.000 0.746 41 E HN 0.481 nan 8.360 nan 0.000 0.450 42 T N -2.837 111.570 114.554 -0.246 0.000 3.129 42 T HA 0.228 4.575 4.350 -0.003 0.000 0.251 42 T C 1.196 175.824 174.700 -0.121 0.000 1.117 42 T CA 0.407 62.368 62.100 -0.231 0.000 1.034 42 T CB 0.217 68.840 68.868 -0.410 0.000 0.968 42 T HN 0.317 nan 8.240 nan 0.000 0.526 43 G N 0.966 109.717 108.800 -0.082 0.000 2.395 43 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.300 43 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.300 43 G C 0.008 174.894 174.900 -0.024 0.000 0.998 43 G CA 0.368 45.444 45.100 -0.039 0.000 1.046 43 G HN 0.740 nan 8.290 nan 0.000 0.513 44 S N -1.052 114.639 115.700 -0.015 0.000 2.709 44 S HA 0.836 5.304 4.470 -0.003 0.000 0.302 44 S C 0.236 174.868 174.600 0.052 0.000 1.127 44 S CA -0.373 57.839 58.200 0.019 0.000 0.905 44 S CB 1.944 65.160 63.200 0.027 0.000 1.151 44 S HN 1.000 nan 8.310 nan 0.000 0.510 45 I N -0.571 120.034 120.570 0.059 0.000 2.797 45 I HA 0.784 4.952 4.170 -0.003 0.000 0.307 45 I C -0.232 175.925 176.117 0.067 0.000 1.033 45 I CA -0.850 60.486 61.300 0.059 0.000 1.071 45 I CB 2.078 40.100 38.000 0.037 0.000 1.255 45 I HN 0.615 nan 8.210 nan 0.000 0.445 46 S N 2.666 118.384 115.700 0.030 0.000 2.617 46 S HA 0.775 5.243 4.470 -0.003 0.000 0.283 46 S C 0.096 174.719 174.600 0.037 0.000 1.189 46 S CA -0.723 57.461 58.200 -0.026 0.000 1.036 46 S CB 1.591 64.659 63.200 -0.219 0.000 1.014 46 S HN 1.031 nan 8.310 nan 0.000 0.522 47 A N 2.882 125.778 122.820 0.126 0.000 2.488 47 A HA 0.526 4.844 4.320 -0.003 0.000 0.249 47 A C -2.349 175.351 177.584 0.193 0.000 1.083 47 A CA -1.247 50.895 52.037 0.174 0.000 0.768 47 A CB -0.951 18.242 19.000 0.322 0.000 1.017 47 A HN 0.679 nan 8.150 nan 0.000 0.496 48 P HA 0.032 nan 4.420 nan 0.000 0.267 48 P C 1.094 178.505 177.300 0.185 0.000 1.200 48 P CA 0.453 63.597 63.100 0.074 0.000 0.772 48 P CB 0.724 32.427 31.700 0.005 0.000 0.855 49 S N 1.049 116.840 115.700 0.152 0.000 2.419 49 S HA -0.220 4.247 4.470 -0.003 0.000 0.235 49 S C 1.337 176.084 174.600 0.245 0.000 1.019 49 S CA 1.322 59.644 58.200 0.203 0.000 0.982 49 S CB -0.891 62.371 63.200 0.105 0.000 0.789 49 S HN 0.386 nan 8.310 nan 0.000 0.490 50 E N 0.570 120.839 120.200 0.114 0.000 2.333 50 E HA 0.013 4.361 4.350 -0.003 0.000 0.198 50 E C 1.801 178.391 176.600 -0.016 0.000 1.007 50 E CA 0.786 57.218 56.400 0.054 0.000 0.845 50 E CB -0.830 28.874 29.700 0.006 0.000 0.766 50 E HN 0.679 nan 8.360 nan 0.000 0.507 51 C N 0.063 119.288 119.300 -0.126 0.000 2.464 51 C HA 0.072 4.530 4.460 -0.003 0.000 0.278 51 C C 0.617 175.331 174.990 -0.460 0.000 1.375 51 C CA -0.292 58.365 59.018 -0.602 0.000 1.761 51 C CB -0.859 25.976 27.740 -1.508 0.000 1.944 51 C HN 0.139 nan 8.230 nan 0.000 0.509 52 F N 0.197 120.104 119.950 -0.072 0.000 2.377 52 F HA 0.366 4.894 4.527 0.000 0.000 0.328 52 F C 0.892 176.701 175.800 0.016 0.000 1.094 52 F CA -0.810 57.226 58.000 0.059 0.000 1.093 52 F CB 0.322 39.343 39.000 0.036 0.000 1.214 52 F HN -0.176 nan 8.300 nan 0.000 0.518 53 R N 2.325 122.921 120.500 0.161 0.000 3.657 53 R HA 0.219 4.557 4.340 -0.003 0.000 0.220 53 R C -1.117 175.210 176.300 0.046 0.000 1.548 53 R CA -0.098 56.038 56.100 0.060 0.000 1.465 53 R CB -0.435 29.845 30.300 -0.034 0.000 1.330 53 R HN 0.572 nan 8.270 nan 0.000 0.707 54 Q N 0.530 120.392 119.800 0.103 0.000 2.340 54 Q HA 0.232 4.570 4.340 -0.003 0.000 0.276 54 Q C -0.883 175.249 176.000 0.219 0.000 1.048 54 Q CA -0.707 55.159 55.803 0.105 0.000 0.832 54 Q CB 2.317 31.010 28.738 -0.076 0.000 1.373 54 Q HN 0.293 nan 8.270 nan 0.000 0.409 55 S N 1.333 117.206 115.700 0.288 0.000 2.562 55 S HA -0.027 4.441 4.470 -0.003 0.000 0.281 55 S C 1.253 176.010 174.600 0.261 0.000 1.333 55 S CA -0.053 58.291 58.200 0.240 0.000 1.052 55 S CB 0.936 64.264 63.200 0.214 0.000 0.884 55 S HN 0.622 nan 8.310 nan 0.000 0.506 56 Q N 1.786 121.689 119.800 0.171 0.000 2.096 56 Q HA -0.076 4.261 4.340 -0.003 0.000 0.204 56 Q C -0.178 175.890 176.000 0.113 0.000 0.982 56 Q CA 1.244 57.131 55.803 0.141 0.000 0.850 56 Q CB 0.028 28.822 28.738 0.093 0.000 0.901 56 Q HN 0.690 nan 8.270 nan 0.000 0.422 57 I N 2.407 123.029 120.570 0.086 0.000 2.307 57 I HA 0.271 4.439 4.170 -0.003 0.000 0.289 57 I C -2.166 173.960 176.117 0.014 0.000 1.021 57 I CA -2.473 58.840 61.300 0.023 0.000 1.224 57 I CB 1.410 39.420 38.000 0.017 0.000 1.376 57 I HN 0.042 nan 8.210 nan 0.000 0.470 58 P HA 0.040 nan 4.420 nan 0.000 0.266 58 P C -2.336 174.914 177.300 -0.083 0.000 1.193 58 P CA -0.629 62.305 63.100 -0.278 0.000 0.770 58 P CB -0.203 30.952 31.700 -0.910 0.000 0.836 59 P HA 0.021 nan 4.420 nan 0.000 0.275 59 P C -0.515 176.800 177.300 0.025 0.000 1.227 59 P CA -0.082 63.064 63.100 0.077 0.000 0.781 59 P CB 0.461 32.259 31.700 0.163 0.000 0.906 60 V N 0.202 120.127 119.914 0.019 0.000 2.775 60 V HA 0.361 4.479 4.120 -0.003 0.000 0.299 60 V C 0.338 176.459 176.094 0.044 0.000 1.062 60 V CA -0.553 61.749 62.300 0.004 0.000 1.063 60 V CB 0.444 32.263 31.823 -0.007 0.000 0.994 60 V HN 0.560 nan 8.190 nan 0.000 0.483 61 N N 2.251 120.979 118.700 0.047 0.000 2.564 61 N HA 0.323 5.061 4.740 -0.003 0.000 0.248 61 N C -0.372 175.190 175.510 0.087 0.000 0.986 61 N CA -0.405 52.714 53.050 0.115 0.000 0.921 61 N CB 1.308 39.855 38.487 0.101 0.000 1.136 61 N HN 0.781 nan 8.380 nan 0.000 0.509 62 D N 2.455 122.882 120.400 0.046 0.000 2.402 62 D HA 0.083 4.721 4.640 -0.003 0.000 0.216 62 D C 0.014 176.266 176.300 -0.080 0.000 1.128 62 D CA -0.031 53.943 54.000 -0.043 0.000 0.833 62 D CB 0.203 40.938 40.800 -0.108 0.000 0.971 62 D HN 0.378 nan 8.370 nan 0.000 0.503 63 F N 1.595 121.486 119.950 -0.098 0.000 2.496 63 F HA 0.118 4.643 4.527 -0.003 0.000 0.344 63 F C 1.336 177.093 175.800 -0.071 0.000 1.155 63 F CA 0.189 58.126 58.000 -0.106 0.000 1.302 63 F CB 0.699 39.617 39.000 -0.135 0.000 1.159 63 F HN -0.471 nan 8.300 nan 0.000 0.595 64 K N 1.112 121.588 120.400 0.128 0.000 2.375 64 K HA 0.427 4.745 4.320 -0.003 0.000 0.249 64 K C -1.055 175.578 176.600 0.054 0.000 0.942 64 K CA -0.940 55.383 56.287 0.060 0.000 0.806 64 K CB 2.131 34.641 32.500 0.016 0.000 1.227 64 K HN 0.258 nan 8.250 nan 0.000 0.430 65 V N 1.533 121.460 119.914 0.022 0.000 2.644 65 V HA 0.104 4.222 4.120 -0.003 0.000 0.305 65 V C 1.524 177.620 176.094 0.003 0.000 1.053 65 V CA 2.113 64.413 62.300 -0.001 0.000 1.186 65 V CB 0.194 32.010 31.823 -0.012 0.000 0.895 65 V HN 1.092 nan 8.190 nan 0.000 0.490 66 G N 3.931 112.730 108.800 -0.003 0.000 2.232 66 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.226 66 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.226 66 G C 0.216 175.126 174.900 0.016 0.000 0.996 66 G CA 0.090 45.191 45.100 0.001 0.000 0.626 66 G HN 0.542 nan 8.290 nan 0.000 0.509 67 M N 1.205 120.830 119.600 0.042 0.000 2.248 67 M HA 0.325 4.803 4.480 -0.003 0.000 0.337 67 M C 0.465 176.814 176.300 0.083 0.000 1.121 67 M CA 0.332 55.674 55.300 0.070 0.000 1.155 67 M CB 0.525 33.198 32.600 0.122 0.000 1.514 67 M HN -0.058 nan 8.290 nan 0.000 0.452 68 K N 3.838 124.287 120.400 0.082 0.000 2.110 68 K HA 0.816 5.134 4.320 -0.003 0.000 0.263 68 K C -0.603 176.093 176.600 0.160 0.000 0.975 68 K CA -0.468 55.869 56.287 0.083 0.000 0.895 68 K CB 1.515 34.036 32.500 0.034 0.000 1.060 68 K HN 0.726 nan 8.250 nan 0.000 0.448 69 L N -2.333 118.990 121.223 0.166 0.000 2.947 69 L HA 0.536 4.874 4.340 -0.003 0.000 0.272 69 L C -1.073 175.892 176.870 0.158 0.000 1.071 69 L CA -1.126 53.861 54.840 0.246 0.000 0.987 69 L CB 1.575 43.908 42.059 0.457 0.000 1.577 69 L HN 0.375 nan 8.230 nan 0.000 0.373 70 E N 0.224 120.514 120.200 0.150 0.000 2.199 70 E HA 0.788 5.136 4.350 -0.003 0.000 0.269 70 E C -1.138 175.552 176.600 0.150 0.000 0.899 70 E CA -0.972 55.495 56.400 0.112 0.000 0.772 70 E CB 2.347 32.077 29.700 0.050 0.000 1.155 70 E HN 0.812 nan 8.360 nan 0.000 0.408 71 A N 2.915 125.834 122.820 0.164 0.000 2.475 71 A HA 0.536 4.854 4.320 -0.003 0.000 0.301 71 A C -0.764 176.906 177.584 0.143 0.000 1.059 71 A CA -0.795 51.366 52.037 0.207 0.000 0.710 71 A CB 1.238 20.452 19.000 0.356 0.000 1.288 71 A HN 0.572 nan 8.150 nan 0.000 0.408 72 R N 1.551 122.111 120.500 0.100 0.000 2.347 72 R HA 0.155 4.493 4.340 -0.003 0.000 0.304 72 R C -0.704 175.551 176.300 -0.076 0.000 1.072 72 R CA -0.525 55.587 56.100 0.021 0.000 0.980 72 R CB 0.647 30.955 30.300 0.013 0.000 0.986 72 R HN 0.757 nan 8.270 nan 0.000 0.448 73 D N 4.324 124.667 120.400 -0.094 0.000 2.472 73 D HA -0.022 4.616 4.640 -0.003 0.000 0.248 73 D C -1.536 174.605 176.300 -0.264 0.000 1.174 73 D CA -1.574 52.311 54.000 -0.191 0.000 0.883 73 D CB 1.211 41.948 40.800 -0.104 0.000 1.149 73 D HN 0.239 nan 8.370 nan 0.000 0.488 74 P HA -0.103 nan 4.420 nan 0.000 0.222 74 P C 0.874 178.061 177.300 -0.189 0.000 1.142 74 P CA 1.116 63.996 63.100 -0.365 0.000 0.788 74 P CB 0.267 31.655 31.700 -0.520 0.000 0.767 75 R N -2.395 118.010 120.500 -0.159 0.000 2.156 75 R HA 0.121 4.459 4.340 -0.003 0.000 0.207 75 R C 0.651 176.904 176.300 -0.077 0.000 1.040 75 R CA 0.454 56.497 56.100 -0.096 0.000 1.013 75 R CB -0.174 30.079 30.300 -0.077 0.000 0.931 75 R HN 0.063 nan 8.270 nan 0.000 0.465 76 N N 0.195 118.845 118.700 -0.083 0.000 2.576 76 N HA 0.204 4.942 4.740 -0.003 0.000 0.269 76 N C -0.221 175.255 175.510 -0.057 0.000 1.058 76 N CA -0.135 52.878 53.050 -0.061 0.000 0.860 76 N CB 1.813 40.267 38.487 -0.055 0.000 1.249 76 N HN 0.075 nan 8.380 nan 0.000 0.525 77 A N 1.909 124.701 122.820 -0.047 0.000 2.125 77 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 77 A C 1.743 179.313 177.584 -0.022 0.000 1.156 77 A CA 2.058 54.075 52.037 -0.035 0.000 0.671 77 A CB -0.553 18.431 19.000 -0.026 0.000 0.794 77 A HN 0.711 nan 8.150 nan 0.000 0.459 78 T N -3.365 111.174 114.554 -0.024 0.000 3.113 78 T HA 0.183 4.531 4.350 -0.003 0.000 0.256 78 T C 0.640 175.330 174.700 -0.016 0.000 1.131 78 T CA 0.648 62.738 62.100 -0.018 0.000 1.074 78 T CB -0.167 68.689 68.868 -0.020 0.000 0.944 78 T HN 0.154 nan 8.240 nan 0.000 0.516 79 S N 1.021 116.708 115.700 -0.021 0.000 2.451 79 S HA 0.652 5.120 4.470 -0.003 0.000 0.301 79 S C -0.559 174.043 174.600 0.003 0.000 1.116 79 S CA -0.723 57.468 58.200 -0.016 0.000 1.093 79 S CB 1.860 65.040 63.200 -0.034 0.000 1.017 79 S HN 0.244 nan 8.310 nan 0.000 0.482 80 V N 2.789 122.719 119.914 0.026 0.000 2.459 80 V HA 0.524 4.642 4.120 -0.003 0.000 0.295 80 V C -0.244 175.900 176.094 0.084 0.000 1.029 80 V CA -0.559 61.771 62.300 0.051 0.000 0.874 80 V CB 1.120 32.972 31.823 0.048 0.000 0.985 80 V HN 1.059 nan 8.190 nan 0.000 0.438 81 C N 4.788 124.151 119.300 0.106 0.000 2.889 81 C HA 0.591 5.049 4.460 -0.003 0.000 0.307 81 C C -0.172 174.909 174.990 0.150 0.000 1.251 81 C CA -1.001 58.107 59.018 0.151 0.000 1.593 81 C CB 1.621 29.452 27.740 0.152 0.000 2.104 81 C HN 0.604 nan 8.230 nan 0.000 0.476 82 I N 2.440 123.103 120.570 0.155 0.000 2.588 82 I HA 0.410 4.578 4.170 -0.003 0.000 0.283 82 I C 0.663 176.859 176.117 0.131 0.000 1.119 82 I CA 0.791 62.154 61.300 0.105 0.000 1.419 82 I CB 0.002 38.024 38.000 0.037 0.000 1.394 82 I HN 0.906 nan 8.210 nan 0.000 0.562 83 A N 5.629 128.516 122.820 0.113 0.000 2.469 83 A HA 0.856 5.174 4.320 -0.003 0.000 0.299 83 A C -0.371 177.243 177.584 0.050 0.000 1.098 83 A CA -0.453 51.644 52.037 0.100 0.000 0.737 83 A CB 1.603 20.676 19.000 0.120 0.000 1.312 83 A HN 0.636 nan 8.150 nan 0.000 0.414 84 T N 0.573 115.130 114.554 0.005 0.000 2.863 84 T HA 0.486 4.834 4.350 -0.003 0.000 0.285 84 T C -0.586 174.063 174.700 -0.085 0.000 1.009 84 T CA -0.368 61.722 62.100 -0.017 0.000 0.989 84 T CB 1.507 70.370 68.868 -0.009 0.000 1.004 84 T HN 0.505 nan 8.240 nan 0.000 0.455 85 V N 4.715 124.588 119.914 -0.068 0.000 2.439 85 V HA 0.094 4.212 4.120 -0.003 0.000 0.271 85 V C 0.891 176.914 176.094 -0.119 0.000 1.040 85 V CA -0.088 62.138 62.300 -0.124 0.000 1.002 85 V CB 0.187 31.980 31.823 -0.051 0.000 1.000 85 V HN 0.788 nan 8.190 nan 0.000 0.477 86 I N 3.463 123.922 120.570 -0.185 0.000 2.867 86 I HA 0.292 4.460 4.170 -0.003 0.000 0.265 86 I C 1.143 177.182 176.117 -0.129 0.000 1.162 86 I CA 0.937 62.144 61.300 -0.156 0.000 1.471 86 I CB -0.536 37.337 38.000 -0.212 0.000 1.123 86 I HN 0.713 nan 8.210 nan 0.000 0.440 87 G N 1.036 109.743 108.800 -0.155 0.000 2.646 87 G HA2 0.572 4.530 3.960 -0.003 0.000 0.291 87 G HA3 0.572 4.530 3.960 -0.003 0.000 0.291 87 G C -1.447 173.411 174.900 -0.071 0.000 1.445 87 G CA -0.305 44.744 45.100 -0.085 0.000 0.814 87 G HN -0.157 nan 8.290 nan 0.000 0.495 88 I N 0.845 121.409 120.570 -0.010 0.000 2.433 88 I HA 0.627 4.795 4.170 -0.003 0.000 0.292 88 I C -0.310 175.841 176.117 0.057 0.000 1.001 88 I CA -0.662 60.646 61.300 0.012 0.000 1.119 88 I CB 1.553 39.567 38.000 0.023 0.000 1.289 88 I HN 0.467 nan 8.210 nan 0.000 0.438 89 T N 4.245 118.851 114.554 0.087 0.000 3.186 89 T HA 0.577 4.925 4.350 -0.003 0.000 0.320 89 T C 0.291 175.043 174.700 0.086 0.000 0.955 89 T CA 0.497 62.661 62.100 0.107 0.000 1.030 89 T CB 0.357 69.336 68.868 0.185 0.000 1.013 89 T HN 1.180 nan 8.240 nan 0.000 0.454 90 G N 3.880 112.707 108.800 0.044 0.000 2.574 90 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.286 90 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.286 90 G C 1.023 175.946 174.900 0.038 0.000 1.212 90 G CA 0.112 45.221 45.100 0.016 0.000 0.979 90 G HN 1.728 nan 8.290 nan 0.000 0.557 91 A N 0.360 123.228 122.820 0.080 0.000 2.302 91 A HA 0.522 4.840 4.320 -0.003 0.000 0.219 91 A C 1.280 178.958 177.584 0.156 0.000 1.243 91 A CA 1.155 53.273 52.037 0.133 0.000 0.856 91 A CB -0.157 18.995 19.000 0.253 0.000 0.893 91 A HN 0.571 nan 8.150 nan 0.000 0.491 92 R N -1.085 119.493 120.500 0.131 0.000 2.873 92 R HA 0.761 5.099 4.340 -0.003 0.000 0.264 92 R C -1.276 175.037 176.300 0.022 0.000 1.026 92 R CA -0.728 55.443 56.100 0.119 0.000 1.002 92 R CB 1.367 31.808 30.300 0.234 0.000 1.174 92 R HN 0.211 nan 8.270 nan 0.000 0.488 93 L N 1.317 122.489 121.223 -0.085 0.000 2.362 93 L HA 0.545 4.883 4.340 -0.003 0.000 0.275 93 L C -0.053 176.598 176.870 -0.366 0.000 0.998 93 L CA -0.834 53.856 54.840 -0.251 0.000 0.820 93 L CB 1.937 43.714 42.059 -0.470 0.000 1.270 93 L HN 0.416 nan 8.230 nan 0.000 0.415 94 R N 3.685 123.898 120.500 -0.479 0.000 2.234 94 R HA 0.651 4.989 4.340 -0.003 0.000 0.324 94 R C -1.399 174.461 176.300 -0.733 0.000 1.054 94 R CA -0.342 55.195 56.100 -0.938 0.000 0.912 94 R CB 0.586 30.399 30.300 -0.811 0.000 1.030 94 R HN 0.606 nan 8.270 nan 0.000 0.455 95 L N 3.868 124.525 121.223 -0.942 0.000 2.333 95 L HA 0.642 4.980 4.340 -0.003 0.000 0.269 95 L C -0.153 176.314 176.870 -0.672 0.000 1.010 95 L CA -1.053 53.284 54.840 -0.839 0.000 0.818 95 L CB 2.099 43.473 42.059 -1.142 0.000 1.306 95 L HN 0.597 nan 8.230 nan 0.000 0.430 96 R N 1.726 122.049 120.500 -0.294 0.000 2.621 96 R HA 0.580 4.918 4.340 -0.003 0.000 0.284 96 R C -1.634 174.722 176.300 0.094 0.000 0.998 96 R CA -0.686 55.388 56.100 -0.042 0.000 0.895 96 R CB 1.628 31.898 30.300 -0.050 0.000 1.195 96 R HN 0.572 nan 8.270 nan 0.000 0.450 97 L N 3.739 125.087 121.223 0.208 0.000 2.319 97 L HA 0.237 4.575 4.340 -0.003 0.000 0.280 97 L C -0.274 176.720 176.870 0.207 0.000 1.099 97 L CA -0.571 54.398 54.840 0.215 0.000 0.828 97 L CB 0.896 43.085 42.059 0.217 0.000 1.150 97 L HN 0.574 nan 8.230 nan 0.000 0.442 98 D N 2.554 123.089 120.400 0.226 0.000 2.488 98 D HA 0.273 4.911 4.640 -0.003 0.000 0.238 98 D C 1.094 177.689 176.300 0.493 0.000 1.138 98 D CA 1.545 55.732 54.000 0.311 0.000 0.873 98 D CB 0.957 41.908 40.800 0.251 0.000 1.183 98 D HN 0.811 nan 8.370 nan 0.000 0.458 99 G N 1.076 110.169 108.800 0.489 0.000 2.194 99 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.236 99 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.236 99 G C 0.371 175.424 174.900 0.256 0.000 0.987 99 G CA 0.373 45.719 45.100 0.409 0.000 0.635 99 G HN 0.858 nan 8.290 nan 0.000 0.520 100 S N 0.364 116.186 115.700 0.204 0.000 2.664 100 S HA 0.697 5.165 4.470 -0.003 0.000 0.304 100 S C -0.042 174.613 174.600 0.091 0.000 1.099 100 S CA 0.187 58.465 58.200 0.130 0.000 1.003 100 S CB 2.338 65.614 63.200 0.127 0.000 1.092 100 S HN 0.726 nan 8.310 nan 0.000 0.525 101 D N 0.141 120.577 120.400 0.060 0.000 2.380 101 D HA 0.108 4.746 4.640 -0.003 0.000 0.254 101 D C 0.608 176.932 176.300 0.041 0.000 1.288 101 D CA -0.495 53.530 54.000 0.042 0.000 1.008 101 D CB -0.007 40.809 40.800 0.026 0.000 1.099 101 D HN 0.592 nan 8.370 nan 0.000 0.537 102 N N -1.249 117.466 118.700 0.025 0.000 2.322 102 N HA 0.011 4.749 4.740 -0.003 0.000 0.216 102 N C 0.455 175.976 175.510 0.019 0.000 1.144 102 N CA -0.153 52.904 53.050 0.013 0.000 0.830 102 N CB -0.022 38.464 38.487 -0.001 0.000 1.034 102 N HN 0.357 nan 8.380 nan 0.000 0.484 103 R N -0.376 120.144 120.500 0.033 0.000 2.280 103 R HA 0.240 4.578 4.340 -0.003 0.000 0.195 103 R C -0.072 176.268 176.300 0.067 0.000 0.935 103 R CA 0.167 56.293 56.100 0.044 0.000 1.033 103 R CB 0.184 30.506 30.300 0.037 0.000 0.964 103 R HN 0.223 nan 8.270 nan 0.000 0.489 104 N N 1.395 120.140 118.700 0.076 0.000 2.541 104 N HA 0.074 4.811 4.740 -0.003 0.000 0.297 104 N C -1.078 174.531 175.510 0.166 0.000 1.503 104 N CA -0.047 53.069 53.050 0.111 0.000 0.919 104 N CB 0.851 39.391 38.487 0.088 0.000 1.305 104 N HN 0.038 nan 8.380 nan 0.000 0.501 105 D N 1.181 121.630 120.400 0.083 0.000 2.382 105 D HA 0.168 4.806 4.640 -0.003 0.000 0.240 105 D C 0.278 176.601 176.300 0.039 0.000 1.146 105 D CA 0.556 54.522 54.000 -0.056 0.000 0.897 105 D CB 0.570 41.154 40.800 -0.359 0.000 1.197 105 D HN 0.185 nan 8.370 nan 0.000 0.432 106 F N -1.740 118.034 119.950 -0.294 0.000 2.613 106 F HA 0.621 5.146 4.527 -0.004 0.000 0.314 106 F C -1.159 174.532 175.800 -0.180 0.000 1.075 106 F CA -1.559 56.418 58.000 -0.039 0.000 0.945 106 F CB 1.043 40.078 39.000 0.058 0.000 1.310 106 F HN 0.193 nan 8.300 nan 0.000 0.467 107 W N 2.416 123.775 121.300 0.098 0.000 2.529 107 W HA 0.627 5.285 4.660 -0.003 0.000 0.321 107 W C -0.467 176.094 176.519 0.069 0.000 1.047 107 W CA -0.714 56.633 57.345 0.003 0.000 1.216 107 W CB 2.116 31.606 29.460 0.049 0.000 1.357 107 W HN 0.357 nan 8.180 nan 0.000 0.489 108 R N 2.753 123.346 120.500 0.154 0.000 2.673 108 R HA 0.481 4.819 4.340 -0.003 0.000 0.281 108 R C -0.485 175.877 176.300 0.103 0.000 0.991 108 R CA -1.265 54.925 56.100 0.150 0.000 0.896 108 R CB 2.186 32.558 30.300 0.120 0.000 1.201 108 R HN 0.492 nan 8.270 nan 0.000 0.457 109 L N 1.610 122.929 121.223 0.159 0.000 2.452 109 L HA 0.070 4.408 4.340 -0.003 0.000 0.267 109 L C 1.982 178.912 176.870 0.101 0.000 1.188 109 L CA -0.213 54.733 54.840 0.177 0.000 0.821 109 L CB 0.727 42.937 42.059 0.252 0.000 1.102 109 L HN 0.518 nan 8.230 nan 0.000 0.470 110 V N -1.958 118.013 119.914 0.095 0.000 3.078 110 V HA -0.110 4.008 4.120 -0.003 0.000 0.265 110 V C 0.812 177.009 176.094 0.170 0.000 1.122 110 V CA 1.330 63.675 62.300 0.074 0.000 1.141 110 V CB -0.877 31.039 31.823 0.156 0.000 0.735 110 V HN 0.973 nan 8.190 nan 0.000 0.498 111 D N -0.080 120.433 120.400 0.188 0.000 2.559 111 D HA 0.213 4.851 4.640 -0.003 0.000 0.234 111 D C 0.618 177.023 176.300 0.174 0.000 1.226 111 D CA 0.124 54.241 54.000 0.195 0.000 0.830 111 D CB 0.141 41.057 40.800 0.193 0.000 1.028 111 D HN 0.395 nan 8.370 nan 0.000 0.492 112 S N 1.376 117.178 115.700 0.170 0.000 2.537 112 S HA 0.293 4.761 4.470 -0.003 0.000 0.275 112 S C -1.387 173.304 174.600 0.153 0.000 1.272 112 S CA -1.204 57.084 58.200 0.147 0.000 1.050 112 S CB 1.276 64.563 63.200 0.144 0.000 0.961 112 S HN -0.015 nan 8.310 nan 0.000 0.496 113 P HA 0.055 nan 4.420 nan 0.000 0.237 113 P C 0.071 177.433 177.300 0.103 0.000 1.178 113 P CA 0.497 63.658 63.100 0.102 0.000 0.766 113 P CB 0.100 31.842 31.700 0.070 0.000 0.876 114 D N 0.535 121.007 120.400 0.120 0.000 2.363 114 D HA 0.062 4.700 4.640 -0.003 0.000 0.220 114 D C 1.233 177.632 176.300 0.165 0.000 0.994 114 D CA 0.511 54.586 54.000 0.125 0.000 0.890 114 D CB 0.198 41.080 40.800 0.138 0.000 0.906 114 D HN 0.410 nan 8.370 nan 0.000 0.530 115 I N -1.450 119.240 120.570 0.200 0.000 2.740 115 I HA 0.521 4.689 4.170 -0.003 0.000 0.303 115 I C -0.997 175.264 176.117 0.240 0.000 1.044 115 I CA -0.964 60.496 61.300 0.268 0.000 1.064 115 I CB 2.177 40.377 38.000 0.333 0.000 1.249 115 I HN -0.266 nan 8.210 nan 0.000 0.433 116 Q N 3.031 122.881 119.800 0.083 0.000 2.522 116 Q HA 0.565 4.903 4.340 -0.003 0.000 0.285 116 Q C -3.144 172.430 176.000 -0.709 0.000 0.982 116 Q CA -1.946 53.577 55.803 -0.467 0.000 0.805 116 Q CB 2.193 30.802 28.738 -0.215 0.000 1.457 116 Q HN 0.411 nan 8.270 nan 0.000 0.394 117 P HA 0.020 nan 4.420 nan 0.000 0.272 117 P C -0.016 177.182 177.300 -0.170 0.000 1.223 117 P CA -0.232 62.562 63.100 -0.511 0.000 0.784 117 P CB 0.742 32.183 31.700 -0.431 0.000 0.923 118 V N 2.158 122.055 119.914 -0.029 0.000 2.617 118 V HA 0.223 4.341 4.120 -0.003 0.000 0.304 118 V C 1.826 177.896 176.094 -0.040 0.000 1.040 118 V CA 2.098 64.388 62.300 -0.017 0.000 1.149 118 V CB -0.559 31.267 31.823 0.005 0.000 0.914 118 V HN 1.103 nan 8.190 nan 0.000 0.487 119 G N 3.712 112.490 108.800 -0.037 0.000 2.218 119 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.216 119 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.216 119 G C 0.767 175.643 174.900 -0.040 0.000 0.994 119 G CA 0.318 45.396 45.100 -0.035 0.000 0.637 119 G HN 0.666 nan 8.290 nan 0.000 0.505 120 T N 0.101 114.619 114.554 -0.059 0.000 2.777 120 T HA -0.134 4.214 4.350 -0.003 0.000 0.266 120 T C 2.420 177.101 174.700 -0.031 0.000 1.040 120 T CA 1.952 64.015 62.100 -0.061 0.000 1.141 120 T CB -0.572 68.235 68.868 -0.101 0.000 0.868 120 T HN 0.758 nan 8.240 nan 0.000 0.444 121 C N 1.684 120.974 119.300 -0.017 0.000 2.413 121 C HA -0.103 4.355 4.460 -0.003 0.000 0.276 121 C C 2.769 177.763 174.990 0.005 0.000 1.236 121 C CA 1.474 60.494 59.018 0.003 0.000 1.735 121 C CB -1.043 26.710 27.740 0.022 0.000 2.031 121 C HN 0.705 nan 8.230 nan 0.000 0.474 122 E N 0.248 120.450 120.200 0.003 0.000 2.106 122 E HA -0.255 4.093 4.350 -0.003 0.000 0.192 122 E C 2.269 178.868 176.600 -0.002 0.000 0.984 122 E CA 1.258 57.661 56.400 0.004 0.000 0.806 122 E CB -0.350 29.350 29.700 -0.000 0.000 0.750 122 E HN 0.690 nan 8.360 nan 0.000 0.458 123 K N 0.522 120.916 120.400 -0.010 0.000 2.152 123 K HA -0.167 4.151 4.320 -0.003 0.000 0.206 123 K C 1.224 177.819 176.600 -0.008 0.000 1.048 123 K CA 1.595 57.875 56.287 -0.012 0.000 0.933 123 K CB 0.063 32.551 32.500 -0.020 0.000 0.721 123 K HN 0.183 nan 8.250 nan 0.000 0.447 124 E N -0.742 119.454 120.200 -0.007 0.000 2.465 124 E HA 0.063 4.411 4.350 -0.003 0.000 0.191 124 E C 0.358 176.959 176.600 0.002 0.000 1.053 124 E CA 0.300 56.698 56.400 -0.003 0.000 0.869 124 E CB 0.493 30.190 29.700 -0.004 0.000 0.977 124 E HN 0.546 nan 8.360 nan 0.000 0.483 125 G N 2.160 110.962 108.800 0.004 0.000 2.182 125 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.248 125 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.248 125 G C -0.362 174.545 174.900 0.011 0.000 1.042 125 G CA 0.271 45.375 45.100 0.007 0.000 0.775 125 G HN 0.229 nan 8.290 nan 0.000 0.501 126 D N -0.923 119.486 120.400 0.015 0.000 2.553 126 D HA 0.734 5.372 4.640 -0.003 0.000 0.249 126 D C 0.403 176.724 176.300 0.036 0.000 1.062 126 D CA -0.468 53.545 54.000 0.021 0.000 1.085 126 D CB 1.467 42.278 40.800 0.018 0.000 1.350 126 D HN 0.157 nan 8.370 nan 0.000 0.575 127 L N 0.785 122.037 121.223 0.047 0.000 2.365 127 L HA 0.412 4.750 4.340 -0.003 0.000 0.273 127 L C -0.072 176.864 176.870 0.111 0.000 1.000 127 L CA -0.846 54.045 54.840 0.084 0.000 0.819 127 L CB 1.815 43.927 42.059 0.088 0.000 1.284 127 L HN 0.101 nan 8.230 nan 0.000 0.418 128 L N 3.090 124.418 121.223 0.175 0.000 2.456 128 L HA 0.149 4.487 4.340 -0.003 0.000 0.272 128 L C 0.034 177.081 176.870 0.295 0.000 1.189 128 L CA -0.123 54.853 54.840 0.226 0.000 0.846 128 L CB 0.325 42.533 42.059 0.248 0.000 1.111 128 L HN 0.539 nan 8.230 nan 0.000 0.475 129 Q N 3.453 123.358 119.800 0.175 0.000 2.301 129 Q HA 0.511 4.849 4.340 -0.003 0.000 0.267 129 Q C -2.340 173.601 176.000 -0.098 0.000 1.035 129 Q CA -1.935 53.839 55.803 -0.047 0.000 0.856 129 Q CB 1.823 30.512 28.738 -0.081 0.000 1.337 129 Q HN 0.330 nan 8.270 nan 0.000 0.450 130 P HA 0.279 nan 4.420 nan 0.000 0.277 130 P C -2.485 174.707 177.300 -0.180 0.000 1.240 130 P CA -1.266 61.503 63.100 -0.551 0.000 0.798 130 P CB 0.467 31.512 31.700 -1.092 0.000 0.979 131 P HA 0.244 nan 4.420 nan 0.000 0.278 131 P C -0.067 177.254 177.300 0.035 0.000 1.258 131 P CA -0.630 62.491 63.100 0.035 0.000 0.811 131 P CB 0.906 32.674 31.700 0.113 0.000 1.063 132 L N 0.686 121.920 121.223 0.018 0.000 2.499 132 L HA 0.241 4.579 4.340 -0.003 0.000 0.273 132 L C 1.333 178.227 176.870 0.040 0.000 1.195 132 L CA 1.445 56.293 54.840 0.013 0.000 0.882 132 L CB -0.715 41.342 42.059 -0.004 0.000 1.133 132 L HN 0.874 nan 8.230 nan 0.000 0.483 133 G N 2.635 111.455 108.800 0.033 0.000 2.176 133 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.253 133 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.253 133 G C 0.057 174.975 174.900 0.030 0.000 0.979 133 G CA 0.202 45.316 45.100 0.023 0.000 0.641 133 G HN 0.783 nan 8.290 nan 0.000 0.530 134 Y N 1.881 122.144 120.300 -0.062 0.000 2.890 134 Y HA 0.385 4.932 4.550 -0.003 0.000 0.341 134 Y C 0.580 176.424 175.900 -0.093 0.000 1.269 134 Y CA 1.514 59.560 58.100 -0.090 0.000 1.517 134 Y CB 0.443 38.828 38.460 -0.124 0.000 1.314 134 Y HN 0.594 nan 8.280 nan 0.000 0.622 141 W N 1.583 122.955 121.300 0.119 0.000 2.355 141 W HA 0.019 4.677 4.660 -0.004 0.000 0.309 141 W C -1.766 174.838 176.519 0.143 0.000 1.206 141 W CA 2.270 59.690 57.345 0.125 0.000 1.284 141 W CB -1.533 27.955 29.460 0.047 0.000 1.145 141 W HN 0.585 nan 8.180 nan 0.000 0.502 142 P HA -0.242 nan 4.420 nan 0.000 0.216 142 P C 1.974 179.169 177.300 -0.176 0.000 1.150 142 P CA 2.045 65.036 63.100 -0.182 0.000 0.837 142 P CB -0.307 31.383 31.700 -0.017 0.000 0.786 143 M N -2.364 117.204 119.600 -0.054 0.000 2.175 143 M HA -0.084 4.394 4.480 -0.003 0.000 0.264 143 M C 2.026 178.296 176.300 -0.050 0.000 1.063 143 M CA 1.417 56.697 55.300 -0.033 0.000 1.119 143 M CB -1.727 30.892 32.600 0.033 0.000 1.377 143 M HN -0.033 nan 8.290 nan 0.000 0.415 144 F N 1.581 121.435 119.950 -0.161 0.000 2.095 144 F HA -0.199 4.326 4.527 -0.004 0.000 0.298 144 F C 1.988 177.624 175.800 -0.272 0.000 1.104 144 F CA 1.582 59.490 58.000 -0.152 0.000 1.232 144 F CB -0.584 38.362 39.000 -0.089 0.000 0.987 144 F HN 0.026 nan 8.300 nan 0.000 0.475 145 L N -0.047 120.789 121.223 -0.644 0.000 2.079 145 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 145 L C 2.601 179.203 176.870 -0.447 0.000 1.081 145 L CA 1.406 55.843 54.840 -0.672 0.000 0.752 145 L CB -0.817 40.884 42.059 -0.597 0.000 0.896 145 L HN 0.367 nan 8.230 nan 0.000 0.433 146 L N -0.250 120.782 121.223 -0.318 0.000 2.023 146 L HA -0.212 4.126 4.340 -0.003 0.000 0.205 146 L C 2.570 179.317 176.870 -0.205 0.000 1.073 146 L CA 1.499 56.214 54.840 -0.208 0.000 0.745 146 L CB -0.113 41.864 42.059 -0.136 0.000 0.900 146 L HN 0.254 nan 8.230 nan 0.000 0.435 147 E N -1.022 119.053 120.200 -0.209 0.000 2.110 147 E HA -0.257 4.091 4.350 -0.003 0.000 0.193 147 E C 1.990 178.456 176.600 -0.223 0.000 0.988 147 E CA 1.602 57.903 56.400 -0.165 0.000 0.804 147 E CB 0.036 29.682 29.700 -0.091 0.000 0.745 147 E HN 0.433 nan 8.360 nan 0.000 0.458 148 T N -0.315 113.989 114.554 -0.417 0.000 2.962 148 T HA -0.038 4.310 4.350 -0.003 0.000 0.270 148 T C 1.512 176.062 174.700 -0.250 0.000 1.088 148 T CA 0.743 62.599 62.100 -0.406 0.000 1.127 148 T CB 0.049 68.444 68.868 -0.787 0.000 0.883 148 T HN 0.111 nan 8.240 nan 0.000 0.493 149 L N 0.275 121.358 121.223 -0.233 0.000 2.515 149 L HA 0.309 4.647 4.340 -0.003 0.000 0.223 149 L C 0.891 177.699 176.870 -0.103 0.000 1.079 149 L CA -0.346 54.406 54.840 -0.147 0.000 0.857 149 L CB -0.255 41.717 42.059 -0.144 0.000 1.050 149 L HN 0.102 nan 8.230 nan 0.000 0.476 150 N N 1.106 119.741 118.700 -0.108 0.000 2.359 150 N HA 0.077 4.815 4.740 -0.003 0.000 0.261 150 N C 1.183 176.659 175.510 -0.055 0.000 1.267 150 N CA 1.352 54.357 53.050 -0.075 0.000 0.864 150 N CB 0.599 39.043 38.487 -0.072 0.000 1.063 150 N HN 0.318 nan 8.380 nan 0.000 0.474 151 G N 1.607 110.381 108.800 -0.043 0.000 2.189 151 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.267 151 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.267 151 G C 0.080 174.963 174.900 -0.029 0.000 0.975 151 G CA 0.632 45.712 45.100 -0.032 0.000 0.644 151 G HN 0.670 nan 8.290 nan 0.000 0.537 152 S N 0.149 115.829 115.700 -0.034 0.000 2.632 152 S HA 0.497 4.965 4.470 -0.003 0.000 0.267 152 S C 0.173 174.763 174.600 -0.017 0.000 1.276 152 S CA -0.517 57.667 58.200 -0.026 0.000 0.998 152 S CB 1.390 64.570 63.200 -0.032 0.000 0.953 152 S HN 0.422 nan 8.310 nan 0.000 0.547 153 E N 1.618 121.812 120.200 -0.008 0.000 2.167 153 E HA 0.208 4.556 4.350 -0.003 0.000 0.284 153 E C -0.642 175.964 176.600 0.011 0.000 1.016 153 E CA -0.356 56.042 56.400 -0.004 0.000 0.817 153 E CB 0.573 30.270 29.700 -0.006 0.000 1.080 153 E HN 0.343 nan 8.360 nan 0.000 0.397 154 M N 2.046 121.654 119.600 0.014 0.000 2.180 154 M HA 0.283 4.761 4.480 -0.003 0.000 0.358 154 M C 0.130 176.461 176.300 0.052 0.000 1.233 154 M CA -0.737 54.588 55.300 0.042 0.000 1.114 154 M CB 0.808 33.428 32.600 0.032 0.000 1.594 154 M HN 0.450 nan 8.290 nan 0.000 0.467 155 A N 3.070 125.953 122.820 0.105 0.000 2.546 155 A HA 0.206 4.524 4.320 -0.003 0.000 0.243 155 A C 0.723 178.370 177.584 0.104 0.000 1.063 155 A CA 0.029 52.085 52.037 0.032 0.000 0.757 155 A CB -0.020 19.028 19.000 0.081 0.000 0.991 155 A HN 0.853 nan 8.150 nan 0.000 0.503 156 S N 2.020 117.705 115.700 -0.024 0.000 2.568 156 S HA 0.300 4.768 4.470 -0.003 0.000 0.282 156 S C 1.513 176.219 174.600 0.176 0.000 1.338 156 S CA 0.004 58.223 58.200 0.032 0.000 1.045 156 S CB 0.532 63.707 63.200 -0.042 0.000 0.873 156 S HN 1.530 nan 8.310 nan 0.000 0.516 157 A N 3.378 126.293 122.820 0.159 0.000 2.024 157 A HA -0.072 4.246 4.320 -0.003 0.000 0.220 157 A C 2.251 179.989 177.584 0.258 0.000 1.164 157 A CA 2.138 54.295 52.037 0.201 0.000 0.643 157 A CB -1.535 17.497 19.000 0.052 0.000 0.806 157 A HN 1.118 nan 8.150 nan 0.000 0.451 158 T N -2.022 112.604 114.554 0.121 0.000 3.072 158 T HA 0.078 4.426 4.350 -0.003 0.000 0.266 158 T C 1.557 176.274 174.700 0.028 0.000 1.127 158 T CA 1.025 63.168 62.100 0.071 0.000 1.107 158 T CB -0.425 68.452 68.868 0.015 0.000 0.910 158 T HN 0.357 nan 8.240 nan 0.000 0.513 159 L N -0.784 120.395 121.223 -0.073 0.000 2.313 159 L HA 0.272 4.610 4.340 -0.003 0.000 0.214 159 L C 0.134 176.878 176.870 -0.210 0.000 1.119 159 L CA 0.243 54.864 54.840 -0.365 0.000 0.809 159 L CB -0.348 41.050 42.059 -1.102 0.000 0.933 159 L HN 0.238 nan 8.230 nan 0.000 0.449 160 F N 1.502 121.504 119.950 0.086 0.000 2.413 160 F HA 0.215 4.739 4.527 -0.004 0.000 0.359 160 F C 0.720 176.598 175.800 0.130 0.000 1.122 160 F CA -0.599 57.516 58.000 0.190 0.000 1.160 160 F CB 0.181 39.281 39.000 0.167 0.000 1.146 160 F HN -0.206 nan 8.300 nan 0.000 0.514 161 K N 3.055 123.606 120.400 0.250 0.000 2.118 161 K HA 0.203 4.521 4.320 -0.003 0.000 0.264 161 K C -0.015 176.691 176.600 0.176 0.000 1.000 161 K CA -0.881 55.516 56.287 0.183 0.000 0.929 161 K CB 0.899 33.491 32.500 0.154 0.000 1.021 161 K HN 0.599 nan 8.250 nan 0.000 0.463 162 K N 0.828 121.311 120.400 0.138 0.000 2.484 162 K HA -0.026 4.292 4.320 -0.003 0.000 0.280 162 K C 0.081 176.754 176.600 0.122 0.000 1.013 162 K CA 0.072 56.430 56.287 0.119 0.000 1.029 162 K CB 0.485 33.042 32.500 0.094 0.000 0.902 162 K HN 0.520 nan 8.250 nan 0.000 0.481 163 E N 4.966 125.233 120.200 0.112 0.000 2.366 163 E HA 0.060 4.407 4.350 -0.003 0.000 0.266 163 E C -1.765 174.889 176.600 0.091 0.000 1.015 163 E CA -1.996 54.466 56.400 0.104 0.000 0.906 163 E CB 0.519 30.271 29.700 0.086 0.000 0.979 163 E HN 0.478 nan 8.360 nan 0.000 0.443 164 P HA 0.118 nan 4.420 nan 0.000 0.271 164 P C -2.539 174.800 177.300 0.065 0.000 1.216 164 P CA -1.183 61.972 63.100 0.091 0.000 0.776 164 P CB 0.522 32.288 31.700 0.110 0.000 0.881 165 P HA 0.156 nan 4.420 nan 0.000 0.274 165 P C -0.386 176.938 177.300 0.040 0.000 1.237 165 P CA -0.236 62.892 63.100 0.047 0.000 0.793 165 P CB 0.882 32.612 31.700 0.050 0.000 0.977 166 K N 2.411 122.826 120.400 0.024 0.000 2.350 166 K HA 0.276 4.594 4.320 -0.003 0.000 0.279 166 K C -2.096 174.545 176.600 0.068 0.000 1.027 166 K CA -1.424 54.866 56.287 0.005 0.000 0.969 166 K CB -0.666 31.819 32.500 -0.026 0.000 0.954 166 K HN 0.360 nan 8.250 nan 0.000 0.474 167 P HA 0.041 nan 4.420 nan 0.000 0.268 167 P C -2.074 175.349 177.300 0.204 0.000 1.204 167 P CA -1.083 62.114 63.100 0.161 0.000 0.768 167 P CB 0.417 32.237 31.700 0.200 0.000 0.842 168 P HA -0.115 nan 4.420 nan 0.000 0.216 168 P C -0.110 177.233 177.300 0.071 0.000 1.150 168 P CA 1.508 64.660 63.100 0.088 0.000 0.843 168 P CB 0.133 31.859 31.700 0.042 0.000 0.787 169 L N -2.598 118.628 121.223 0.006 0.000 2.309 169 L HA 0.438 4.776 4.340 -0.003 0.000 0.261 169 L C 0.142 176.770 176.870 -0.403 0.000 1.021 169 L CA -1.204 53.545 54.840 -0.150 0.000 0.823 169 L CB 1.240 43.225 42.059 -0.123 0.000 1.366 169 L HN -0.315 nan 8.230 nan 0.000 0.423 170 N N 1.181 119.471 118.700 -0.683 0.000 2.469 170 N HA 0.145 4.883 4.740 -0.003 0.000 0.239 170 N C -0.423 174.872 175.510 -0.359 0.000 1.053 170 N CA -0.067 52.464 53.050 -0.867 0.000 0.937 170 N CB 0.299 38.267 38.487 -0.866 0.000 1.163 170 N HN 0.490 nan 8.380 nan 0.000 0.509 171 N N 2.737 121.238 118.700 -0.332 0.000 2.235 171 N HA 0.062 4.800 4.740 -0.003 0.000 0.209 171 N C -0.579 174.777 175.510 -0.258 0.000 1.122 171 N CA -0.062 52.831 53.050 -0.260 0.000 0.845 171 N CB 0.116 38.454 38.487 -0.247 0.000 1.004 171 N HN 0.378 nan 8.380 nan 0.000 0.499 172 F N 1.613 121.468 119.950 -0.158 0.000 2.518 172 F HA 0.149 4.672 4.527 -0.007 0.000 0.359 172 F C 1.057 176.798 175.800 -0.098 0.000 1.118 172 F CA 0.246 58.160 58.000 -0.143 0.000 1.287 172 F CB 0.694 39.597 39.000 -0.162 0.000 1.132 172 F HN -0.357 nan 8.300 nan 0.000 0.587 173 K N 1.901 122.375 120.400 0.124 0.000 2.426 173 K HA 0.433 4.751 4.320 -0.003 0.000 0.251 173 K C -1.070 175.558 176.600 0.047 0.000 0.941 173 K CA -0.956 55.365 56.287 0.057 0.000 0.808 173 K CB 2.057 34.570 32.500 0.022 0.000 1.265 173 K HN 0.247 nan 8.250 nan 0.000 0.432 174 V N 1.572 121.499 119.914 0.022 0.000 2.644 174 V HA 0.116 4.234 4.120 -0.003 0.000 0.305 174 V C 1.552 177.648 176.094 0.004 0.000 1.053 174 V CA 2.023 64.323 62.300 0.001 0.000 1.186 174 V CB 0.033 31.857 31.823 0.002 0.000 0.895 174 V HN 1.101 nan 8.190 nan 0.000 0.490 175 G N 3.812 112.608 108.800 -0.006 0.000 2.254 175 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.225 175 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.225 175 G C 0.208 175.126 174.900 0.031 0.000 1.003 175 G CA 0.050 45.154 45.100 0.006 0.000 0.622 175 G HN 0.550 nan 8.290 nan 0.000 0.507 176 M N 1.410 121.038 119.600 0.047 0.000 2.245 176 M HA 0.334 4.812 4.480 -0.003 0.000 0.344 176 M C 0.666 177.027 176.300 0.101 0.000 1.170 176 M CA 0.658 56.009 55.300 0.084 0.000 1.135 176 M CB 0.620 33.294 32.600 0.123 0.000 1.574 176 M HN 0.119 nan 8.290 nan 0.000 0.452 177 K N 3.280 123.761 120.400 0.135 0.000 2.139 177 K HA 0.873 5.190 4.320 -0.003 0.000 0.243 177 K C -0.682 176.007 176.600 0.149 0.000 0.983 177 K CA -0.711 55.695 56.287 0.199 0.000 0.890 177 K CB 1.588 34.329 32.500 0.402 0.000 1.090 177 K HN 0.652 nan 8.250 nan 0.000 0.445 178 L N -2.752 118.600 121.223 0.217 0.000 2.963 178 L HA 0.508 4.846 4.340 -0.003 0.000 0.273 178 L C -1.540 175.521 176.870 0.318 0.000 1.078 178 L CA -1.192 53.771 54.840 0.204 0.000 0.970 178 L CB 1.603 43.900 42.059 0.396 0.000 1.564 178 L HN 0.439 nan 8.230 nan 0.000 0.381 179 E N 0.443 120.812 120.200 0.282 0.000 2.158 179 E HA 0.755 5.103 4.350 -0.003 0.000 0.271 179 E C -1.066 175.708 176.600 0.290 0.000 0.911 179 E CA -0.866 55.727 56.400 0.321 0.000 0.767 179 E CB 2.211 32.110 29.700 0.332 0.000 1.120 179 E HN 0.784 nan 8.360 nan 0.000 0.405 180 A N 3.601 126.564 122.820 0.239 0.000 2.414 180 A HA 0.531 4.849 4.320 -0.003 0.000 0.306 180 A C -0.506 177.315 177.584 0.395 0.000 1.054 180 A CA -0.722 51.470 52.037 0.258 0.000 0.724 180 A CB 0.780 19.766 19.000 -0.023 0.000 1.267 180 A HN 0.635 nan 8.150 nan 0.000 0.418 181 I N 1.671 122.466 120.570 0.376 0.000 2.588 181 I HA 0.044 4.212 4.170 -0.003 0.000 0.283 181 I C 0.023 176.300 176.117 0.267 0.000 1.119 181 I CA 0.025 61.464 61.300 0.231 0.000 1.419 181 I CB 0.730 38.821 38.000 0.152 0.000 1.394 181 I HN 0.642 nan 8.210 nan 0.000 0.562 182 D N 6.723 127.082 120.400 -0.067 0.000 2.352 182 D HA 0.047 4.685 4.640 -0.003 0.000 0.245 182 D C 0.825 176.945 176.300 -0.300 0.000 1.224 182 D CA -0.037 53.755 54.000 -0.348 0.000 0.879 182 D CB 0.794 41.107 40.800 -0.812 0.000 1.057 182 D HN 0.372 nan 8.370 nan 0.000 0.491 183 K N 2.353 122.671 120.400 -0.137 0.000 2.360 183 K HA -0.100 4.218 4.320 -0.003 0.000 0.201 183 K C 1.298 177.775 176.600 -0.206 0.000 1.046 183 K CA 0.819 56.990 56.287 -0.193 0.000 0.945 183 K CB 0.391 32.726 32.500 -0.275 0.000 0.750 183 K HN 0.381 nan 8.250 nan 0.000 0.464 184 K N -0.017 120.210 120.400 -0.288 0.000 2.356 184 K HA 0.061 4.379 4.320 -0.003 0.000 0.195 184 K C 0.327 176.745 176.600 -0.305 0.000 1.037 184 K CA 0.386 56.517 56.287 -0.261 0.000 1.014 184 K CB 0.388 32.714 32.500 -0.292 0.000 0.815 184 K HN 0.048 nan 8.250 nan 0.000 0.507 185 N N 0.670 119.078 118.700 -0.487 0.000 2.711 185 N HA 0.126 4.864 4.740 -0.003 0.000 0.263 185 N C -2.588 172.357 175.510 -0.942 0.000 1.667 185 N CA -0.932 51.721 53.050 -0.662 0.000 0.785 185 N CB 1.642 39.628 38.487 -0.834 0.000 1.231 185 N HN -0.169 nan 8.380 nan 0.000 0.503 186 P HA -0.183 nan 4.420 nan 0.000 0.219 186 P C 0.989 177.616 177.300 -1.122 0.000 1.144 186 P CA 1.295 63.928 63.100 -0.779 0.000 0.806 186 P CB -0.123 31.209 31.700 -0.613 0.000 0.771 187 Y N -2.371 117.226 120.300 -1.171 0.000 2.583 187 Y HA 0.214 4.763 4.550 -0.003 0.000 0.293 187 Y C 0.589 176.240 175.900 -0.415 0.000 1.157 187 Y CA -0.487 57.097 58.100 -0.860 0.000 1.315 187 Y CB -1.224 36.964 38.460 -0.454 0.000 1.021 187 Y HN -0.169 nan 8.280 nan 0.000 0.536 188 L N 2.034 122.778 121.223 -0.798 0.000 2.317 188 L HA 0.527 4.865 4.340 -0.003 0.000 0.281 188 L C -0.558 176.130 176.870 -0.303 0.000 1.024 188 L CA -0.776 53.763 54.840 -0.502 0.000 0.810 188 L CB 2.109 43.785 42.059 -0.638 0.000 1.240 188 L HN 0.007 nan 8.230 nan 0.000 0.427 189 I N 1.920 122.397 120.570 -0.155 0.000 2.465 189 I HA 0.457 4.625 4.170 -0.003 0.000 0.291 189 I C -0.684 175.430 176.117 -0.004 0.000 1.014 189 I CA -0.398 60.887 61.300 -0.026 0.000 1.093 189 I CB 1.967 39.957 38.000 -0.016 0.000 1.267 189 I HN 0.617 nan 8.210 nan 0.000 0.431 190 C N 5.847 125.225 119.300 0.129 0.000 2.779 190 C HA 0.561 5.019 4.460 -0.003 0.000 0.314 190 C C -2.519 172.553 174.990 0.138 0.000 1.231 190 C CA -1.644 57.451 59.018 0.129 0.000 1.652 190 C CB 2.036 29.963 27.740 0.313 0.000 2.198 190 C HN 0.461 nan 8.230 nan 0.000 0.483 191 P HA 0.386 nan 4.420 nan 0.000 0.271 191 P C -0.737 176.634 177.300 0.119 0.000 1.220 191 P CA 0.727 63.830 63.100 0.004 0.000 0.768 191 P CB 0.907 32.340 31.700 -0.445 0.000 0.848 192 A N 3.100 125.992 122.820 0.121 0.000 2.530 192 A HA 0.849 5.167 4.320 -0.003 0.000 0.288 192 A C -0.767 176.808 177.584 -0.016 0.000 1.172 192 A CA -0.466 51.497 52.037 -0.123 0.000 0.733 192 A CB 1.366 20.041 19.000 -0.541 0.000 1.320 192 A HN 0.425 nan 8.150 nan 0.000 0.419 193 T N 1.215 115.679 114.554 -0.151 0.000 2.893 193 T HA 0.441 4.789 4.350 -0.003 0.000 0.293 193 T C -0.515 174.049 174.700 -0.226 0.000 1.027 193 T CA -0.381 61.660 62.100 -0.098 0.000 0.988 193 T CB 1.011 69.851 68.868 -0.047 0.000 1.043 193 T HN 0.444 nan 8.240 nan 0.000 0.461 194 I N 3.291 123.758 120.570 -0.172 0.000 2.483 194 I HA 0.169 4.337 4.170 -0.003 0.000 0.291 194 I C 1.551 177.549 176.117 -0.198 0.000 1.112 194 I CA 0.323 61.484 61.300 -0.233 0.000 1.350 194 I CB 0.289 38.206 38.000 -0.138 0.000 1.419 194 I HN 0.979 nan 8.210 nan 0.000 0.523 195 G N 4.871 113.498 108.800 -0.289 0.000 2.603 195 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.214 195 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.214 195 G C 0.305 175.146 174.900 -0.098 0.000 1.140 195 G CA 0.355 45.336 45.100 -0.199 0.000 0.800 195 G HN 0.588 nan 8.290 nan 0.000 0.533 196 D N -1.749 118.566 120.400 -0.140 0.000 2.653 196 D HA 0.434 5.072 4.640 -0.003 0.000 0.258 196 D C -1.503 174.788 176.300 -0.015 0.000 1.252 196 D CA -0.371 53.612 54.000 -0.029 0.000 0.777 196 D CB 1.823 42.668 40.800 0.074 0.000 1.339 196 D HN -0.080 nan 8.370 nan 0.000 0.422 197 V N 2.018 122.009 119.914 0.129 0.000 2.623 197 V HA 0.546 4.664 4.120 -0.003 0.000 0.304 197 V C -0.768 175.457 176.094 0.217 0.000 1.054 197 V CA -0.719 61.682 62.300 0.168 0.000 0.882 197 V CB 1.948 33.824 31.823 0.089 0.000 1.002 197 V HN 0.452 nan 8.190 nan 0.000 0.424 198 K N 3.215 123.778 120.400 0.272 0.000 2.637 198 K HA 0.651 4.969 4.320 -0.003 0.000 0.248 198 K C 0.595 177.248 176.600 0.090 0.000 0.971 198 K CA -0.016 56.354 56.287 0.139 0.000 0.858 198 K CB 2.058 34.594 32.500 0.059 0.000 1.170 198 K HN 1.049 nan 8.250 nan 0.000 0.443 199 G N 3.179 112.007 108.800 0.047 0.000 2.591 199 G HA2 -0.370 3.587 3.960 -0.003 0.000 0.298 199 G HA3 -0.370 3.587 3.960 -0.003 0.000 0.298 199 G C 0.230 175.165 174.900 0.058 0.000 1.195 199 G CA 0.679 45.799 45.100 0.034 0.000 0.989 199 G HN 0.823 nan 8.290 nan 0.000 0.551 200 D N 1.801 122.268 120.400 0.112 0.000 2.336 200 D HA 0.225 4.863 4.640 -0.003 0.000 0.228 200 D C 0.541 177.037 176.300 0.325 0.000 1.120 200 D CA 0.612 54.760 54.000 0.247 0.000 0.839 200 D CB 0.133 41.117 40.800 0.306 0.000 0.932 200 D HN 0.682 nan 8.370 nan 0.000 0.509 201 E N -0.195 120.150 120.200 0.242 0.000 2.277 201 E HA 0.508 4.856 4.350 -0.003 0.000 0.266 201 E C -0.665 176.143 176.600 0.347 0.000 0.901 201 E CA -1.223 55.358 56.400 0.302 0.000 0.782 201 E CB 2.948 32.827 29.700 0.299 0.000 1.228 201 E HN 0.074 nan 8.360 nan 0.000 0.424 202 V N -1.290 118.778 119.914 0.256 0.000 2.876 202 V HA 0.413 4.531 4.120 -0.003 0.000 0.312 202 V C -0.730 175.221 176.094 -0.239 0.000 1.085 202 V CA -0.881 61.411 62.300 -0.012 0.000 0.945 202 V CB 1.794 33.439 31.823 -0.296 0.000 1.017 202 V HN 0.793 nan 8.190 nan 0.000 0.428 203 H N 4.433 122.981 119.070 -0.870 0.000 2.640 203 H HA 0.498 5.052 4.556 -0.004 0.000 0.297 203 H C -0.922 173.941 175.328 -0.774 0.000 1.073 203 H CA -1.039 54.227 56.048 -1.303 0.000 1.305 203 H CB 1.186 29.887 29.762 -1.768 0.000 1.404 203 H HN 0.577 nan 8.280 nan 0.000 0.459 204 I N 5.893 126.012 120.570 -0.752 0.000 2.337 204 I HA 0.014 4.182 4.170 -0.003 0.000 0.291 204 I C 0.761 176.283 176.117 -0.992 0.000 1.046 204 I CA -0.137 60.635 61.300 -0.879 0.000 1.324 204 I CB 0.555 37.907 38.000 -1.079 0.000 1.409 204 I HN 0.572 nan 8.210 nan 0.000 0.494 205 T N 3.691 117.749 114.554 -0.827 0.000 2.779 205 T HA 0.579 4.927 4.350 -0.003 0.000 0.280 205 T C -0.480 173.923 174.700 -0.494 0.000 0.987 205 T CA -0.577 61.154 62.100 -0.615 0.000 0.966 205 T CB 0.722 69.301 68.868 -0.481 0.000 0.933 205 T HN 0.106 nan 8.240 nan 0.000 0.442 206 F N 2.227 122.050 119.950 -0.213 0.000 2.445 206 F HA 0.305 4.830 4.527 -0.002 0.000 0.359 206 F C 0.764 176.604 175.800 0.068 0.000 1.101 206 F CA -0.682 57.296 58.000 -0.037 0.000 1.177 206 F CB 0.375 39.367 39.000 -0.013 0.000 1.110 206 F HN 0.542 nan 8.300 nan 0.000 0.522 207 D N 2.093 122.627 120.400 0.223 0.000 2.493 207 D HA 0.302 4.940 4.640 -0.003 0.000 0.240 207 D C 1.191 177.572 176.300 0.135 0.000 1.142 207 D CA 1.513 55.620 54.000 0.178 0.000 0.872 207 D CB 0.762 41.703 40.800 0.235 0.000 1.173 207 D HN 0.816 nan 8.370 nan 0.000 0.467 208 G N 0.903 109.701 108.800 -0.004 0.000 2.205 208 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.261 208 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.261 208 G C -0.115 174.517 174.900 -0.446 0.000 0.980 208 G CA -0.023 44.939 45.100 -0.230 0.000 0.632 208 G HN 0.454 nan 8.290 nan 0.000 0.533 209 W N -0.082 121.180 121.300 -0.063 0.000 2.655 209 W HA 0.684 5.341 4.660 -0.004 0.000 0.358 209 W C 0.885 177.313 176.519 -0.152 0.000 1.100 209 W CA -0.344 56.913 57.345 -0.147 0.000 1.195 209 W CB 1.438 30.681 29.460 -0.361 0.000 1.403 209 W HN -0.033 nan 8.180 nan 0.000 0.589 210 S N 1.459 117.225 115.700 0.110 0.000 2.767 210 S HA 0.278 4.746 4.470 -0.003 0.000 0.253 210 S C 1.191 175.789 174.600 -0.003 0.000 1.082 210 S CA 0.478 58.699 58.200 0.034 0.000 1.148 210 S CB -0.673 62.553 63.200 0.044 0.000 0.808 210 S HN 0.981 nan 8.310 nan 0.000 0.466 211 G N 1.272 110.039 108.800 -0.055 0.000 2.168 211 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.263 211 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.263 211 G C 1.077 175.913 174.900 -0.107 0.000 0.977 211 G CA 0.398 45.450 45.100 -0.080 0.000 0.659 211 G HN 0.716 nan 8.290 nan 0.000 0.533 212 A N 0.200 122.918 122.820 -0.170 0.000 1.903 212 A HA 0.188 4.505 4.320 -0.003 0.000 0.219 212 A C 1.650 179.209 177.584 -0.043 0.000 1.191 212 A CA 2.357 54.332 52.037 -0.103 0.000 0.638 212 A CB -0.535 18.424 19.000 -0.068 0.000 0.823 212 A HN 1.615 nan 8.150 nan 0.000 0.451 213 F N -1.395 118.518 119.950 -0.061 0.000 2.841 213 F HA 0.476 5.001 4.527 -0.003 0.000 0.358 213 F C -0.887 174.985 175.800 0.119 0.000 1.261 213 F CA -2.031 55.928 58.000 -0.067 0.000 1.233 213 F CB -0.483 38.335 39.000 -0.302 0.000 1.008 213 F HN -0.179 nan 8.300 nan 0.000 0.507 214 D N 1.483 121.979 120.400 0.160 0.000 2.360 214 D HA 0.311 4.949 4.640 -0.003 0.000 0.242 214 D C -0.425 176.040 176.300 0.276 0.000 1.184 214 D CA 0.616 54.706 54.000 0.151 0.000 0.930 214 D CB 0.884 41.621 40.800 -0.105 0.000 1.161 214 D HN 0.450 nan 8.370 nan 0.000 0.447 215 Y N -2.934 117.463 120.300 0.161 0.000 2.641 215 Y HA 0.520 5.068 4.550 -0.004 0.000 0.333 215 Y C -1.794 174.217 175.900 0.186 0.000 1.174 215 Y CA -1.649 56.586 58.100 0.224 0.000 1.057 215 Y CB 0.243 38.831 38.460 0.213 0.000 1.322 215 Y HN 0.282 nan 8.280 nan 0.000 0.457 216 W N 1.906 123.458 121.300 0.420 0.000 2.381 216 W HA 0.671 5.326 4.660 -0.008 0.000 0.329 216 W C -0.273 176.406 176.519 0.267 0.000 1.157 216 W CA 0.107 57.609 57.345 0.262 0.000 1.240 216 W CB 1.778 31.298 29.460 0.099 0.000 1.199 216 W HN 1.022 nan 8.180 nan 0.000 0.579 217 C N 0.726 120.274 119.300 0.415 0.000 3.321 217 C HA 0.556 5.014 4.460 -0.003 0.000 0.329 217 C C -0.679 174.417 174.990 0.177 0.000 1.394 217 C CA -1.592 57.580 59.018 0.255 0.000 1.291 217 C CB 1.011 28.895 27.740 0.240 0.000 1.606 217 C HN 0.537 nan 8.230 nan 0.000 0.463 218 K N 1.107 121.567 120.400 0.099 0.000 2.355 218 K HA 0.151 4.469 4.320 -0.003 0.000 0.270 218 K C 0.820 177.443 176.600 0.038 0.000 1.003 218 K CA 0.003 56.336 56.287 0.077 0.000 0.957 218 K CB 0.290 32.782 32.500 -0.013 0.000 0.939 218 K HN 1.005 nan 8.250 nan 0.000 0.482 219 Y N 0.620 120.943 120.300 0.039 0.000 2.403 219 Y HA -0.131 4.421 4.550 0.003 0.000 0.291 219 Y C 0.904 176.865 175.900 0.102 0.000 1.143 219 Y CA 1.328 59.466 58.100 0.062 0.000 1.257 219 Y CB -0.273 38.313 38.460 0.210 0.000 0.984 219 Y HN 0.569 nan 8.280 nan 0.000 0.550 220 D N 0.349 120.373 120.400 -0.627 0.000 2.395 220 D HA 0.066 4.704 4.640 -0.003 0.000 0.226 220 D C 0.313 176.480 176.300 -0.222 0.000 1.146 220 D CA 0.105 53.821 54.000 -0.473 0.000 0.830 220 D CB -0.360 40.041 40.800 -0.666 0.000 0.958 220 D HN 0.249 nan 8.370 nan 0.000 0.501 221 S N 0.417 116.025 115.700 -0.154 0.000 2.560 221 S HA 0.021 4.489 4.470 -0.003 0.000 0.284 221 S C 1.135 175.644 174.600 -0.153 0.000 1.327 221 S CA -0.410 57.722 58.200 -0.113 0.000 1.055 221 S CB 0.736 63.896 63.200 -0.067 0.000 0.868 221 S HN 0.069 nan 8.310 nan 0.000 0.506 222 R N 2.307 122.718 120.500 -0.148 0.000 2.310 222 R HA 0.128 4.466 4.340 -0.003 0.000 0.202 222 R C 0.087 176.167 176.300 -0.368 0.000 0.933 222 R CA 0.216 56.185 56.100 -0.218 0.000 1.054 222 R CB -0.497 29.753 30.300 -0.083 0.000 0.985 222 R HN 0.633 nan 8.270 nan 0.000 0.489 223 D N 0.829 121.064 120.400 -0.274 0.000 2.339 223 D HA 0.099 4.737 4.640 -0.003 0.000 0.217 223 D C 0.871 176.985 176.300 -0.311 0.000 1.050 223 D CA 0.217 54.092 54.000 -0.207 0.000 0.856 223 D CB 0.460 41.245 40.800 -0.024 0.000 0.922 223 D HN 0.314 nan 8.370 nan 0.000 0.518 224 I N -2.784 117.453 120.570 -0.555 0.000 2.646 224 I HA 0.641 4.809 4.170 -0.003 0.000 0.299 224 I C -1.082 174.606 176.117 -0.716 0.000 1.036 224 I CA -0.985 60.123 61.300 -0.321 0.000 1.074 224 I CB 1.834 39.834 38.000 -0.000 0.000 1.258 224 I HN -0.398 nan 8.210 nan 0.000 0.430 225 F N 2.555 122.422 119.950 -0.137 0.000 2.626 225 F HA 0.674 5.200 4.527 -0.002 0.000 0.311 225 F C -2.583 172.603 175.800 -1.024 0.000 1.088 225 F CA -2.364 55.212 58.000 -0.707 0.000 0.949 225 F CB 1.658 40.144 39.000 -0.858 0.000 1.322 225 F HN 0.296 nan 8.300 nan 0.000 0.461 226 P HA 0.229 nan 4.420 nan 0.000 0.274 226 P C -0.845 176.286 177.300 -0.283 0.000 1.237 226 P CA -0.235 62.363 63.100 -0.837 0.000 0.793 226 P CB 0.868 32.223 31.700 -0.574 0.000 0.977 227 A N 1.387 123.963 122.820 -0.407 0.000 2.546 227 A HA 0.382 4.700 4.320 -0.003 0.000 0.243 227 A C 1.473 178.856 177.584 -0.336 0.000 1.063 227 A CA 0.966 52.530 52.037 -0.790 0.000 0.757 227 A CB -1.619 16.421 19.000 -1.599 0.000 0.991 227 A HN 0.897 nan 8.150 nan 0.000 0.503 228 G N 0.836 109.645 108.800 0.016 0.000 2.195 228 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.224 228 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.224 228 G C 0.987 175.994 174.900 0.179 0.000 0.990 228 G CA 0.645 45.859 45.100 0.190 0.000 0.639 228 G HN 1.109 nan 8.290 nan 0.000 0.514 229 W N 0.856 122.156 121.300 -0.001 0.000 2.355 229 W HA -0.159 4.500 4.660 -0.002 0.000 0.309 229 W C 2.297 178.774 176.519 -0.070 0.000 1.206 229 W CA 2.075 59.385 57.345 -0.057 0.000 1.284 229 W CB -0.808 28.584 29.460 -0.113 0.000 1.145 229 W HN 0.366 nan 8.180 nan 0.000 0.502 230 C N 0.369 119.789 119.300 0.200 0.000 2.413 230 C HA -0.197 4.261 4.460 -0.003 0.000 0.276 230 C C 2.889 177.883 174.990 0.007 0.000 1.248 230 C CA 1.590 60.654 59.018 0.077 0.000 1.742 230 C CB -1.482 26.320 27.740 0.104 0.000 2.017 230 C HN 0.400 nan 8.230 nan 0.000 0.481 231 R N 0.501 121.044 120.500 0.071 0.000 2.081 231 R HA -0.086 4.252 4.340 -0.003 0.000 0.235 231 R C 2.040 178.321 176.300 -0.032 0.000 1.131 231 R CA 1.473 57.605 56.100 0.053 0.000 0.960 231 R CB -0.312 30.066 30.300 0.130 0.000 0.856 231 R HN 0.502 nan 8.270 nan 0.000 0.436 232 L N -0.118 121.044 121.223 -0.102 0.000 2.093 232 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 232 L C 2.290 179.015 176.870 -0.242 0.000 1.085 232 L CA 1.762 56.494 54.840 -0.179 0.000 0.755 232 L CB -0.457 41.448 42.059 -0.258 0.000 0.904 232 L HN 0.434 nan 8.230 nan 0.000 0.435 233 T N -3.923 110.430 114.554 -0.335 0.000 3.107 233 T HA 0.229 4.577 4.350 -0.003 0.000 0.249 233 T C 1.360 175.974 174.700 -0.143 0.000 1.096 233 T CA 0.421 62.340 62.100 -0.301 0.000 1.012 233 T CB 0.493 69.091 68.868 -0.450 0.000 0.977 233 T HN 0.461 nan 8.240 nan 0.000 0.527 234 G N 0.897 109.640 108.800 -0.095 0.000 2.132 234 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.234 234 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.234 234 G C -0.277 174.611 174.900 -0.020 0.000 0.989 234 G CA 0.104 45.178 45.100 -0.043 0.000 0.676 234 G HN 0.670 nan 8.290 nan 0.000 0.522 235 D N -0.800 119.586 120.400 -0.022 0.000 2.487 235 D HA 0.695 5.333 4.640 -0.003 0.000 0.262 235 D C 0.161 176.465 176.300 0.006 0.000 1.130 235 D CA -0.402 53.597 54.000 -0.000 0.000 1.038 235 D CB 1.931 42.731 40.800 0.001 0.000 1.142 235 D HN 0.211 nan 8.370 nan 0.000 0.575 236 V N 1.857 121.773 119.914 0.002 0.000 2.540 236 V HA 0.302 4.420 4.120 -0.003 0.000 0.302 236 V C -0.228 175.843 176.094 -0.039 0.000 1.035 236 V CA -0.893 61.403 62.300 -0.007 0.000 0.873 236 V CB 1.674 33.493 31.823 -0.007 0.000 0.992 236 V HN 0.405 nan 8.190 nan 0.000 0.428 237 L N 4.731 125.913 121.223 -0.067 0.000 2.305 237 L HA 0.436 4.774 4.340 -0.003 0.000 0.281 237 L C 0.395 177.114 176.870 -0.251 0.000 1.085 237 L CA 0.356 55.092 54.840 -0.173 0.000 0.813 237 L CB 1.056 42.944 42.059 -0.284 0.000 1.157 237 L HN 0.608 nan 8.230 nan 0.000 0.436 238 Q N 5.467 125.136 119.800 -0.218 0.000 2.392 238 Q HA 0.259 4.597 4.340 -0.003 0.000 0.262 238 Q C -2.143 173.689 176.000 -0.279 0.000 1.003 238 Q CA -1.538 54.163 55.803 -0.169 0.000 0.888 238 Q CB 0.219 28.906 28.738 -0.085 0.000 1.260 238 Q HN 0.483 nan 8.270 nan 0.000 0.435 239 P HA 0.142 nan 4.420 nan 0.000 0.274 239 P C -2.242 174.988 177.300 -0.117 0.000 1.237 239 P CA -0.931 62.069 63.100 -0.165 0.000 0.793 239 P CB -0.028 31.643 31.700 -0.048 0.000 0.977 240 P HA 0.072 nan 4.420 nan 0.000 0.273 240 P C 0.314 177.534 177.300 -0.135 0.000 1.250 240 P CA -0.007 63.059 63.100 -0.056 0.000 0.793 240 P CB 0.388 32.069 31.700 -0.032 0.000 1.011 241 G N -0.320 108.235 108.800 -0.408 0.000 2.712 241 G HA2 0.227 4.185 3.960 -0.003 0.000 0.258 241 G HA3 0.227 4.185 3.960 -0.003 0.000 0.258 241 G C 1.047 175.589 174.900 -0.597 0.000 1.241 241 G CA 0.285 44.703 45.100 -1.136 0.000 0.923 241 G HN 0.600 nan 8.290 nan 0.000 0.548 242 T N -2.974 111.219 114.554 -0.600 0.000 3.044 242 T HA 0.196 4.544 4.350 -0.003 0.000 0.250 242 T C 1.472 176.032 174.700 -0.234 0.000 1.081 242 T CA 0.621 62.535 62.100 -0.310 0.000 1.040 242 T CB -0.223 68.503 68.868 -0.236 0.000 0.962 242 T HN 0.715 nan 8.240 nan 0.000 0.506 243 S N 0.000 115.533 115.700 -0.278 0.000 2.498 243 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 243 S CA 0.000 58.103 58.200 -0.161 0.000 1.107 243 S CB 0.000 63.118 63.200 -0.136 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517