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 3or9_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 R N -0.247 120.288 120.500 0.059 0.000 2.707 2 R HA 0.292 4.632 4.340 -0.000 0.000 0.270 2 R C 0.904 177.270 176.300 0.110 0.000 1.083 2 R CA 0.152 56.303 56.100 0.086 0.000 1.182 2 R CB -0.037 30.302 30.300 0.065 0.000 1.084 2 R HN 0.643 nan 8.270 nan 0.000 0.528 3 Y N 1.081 121.395 120.300 0.023 0.000 2.070 3 Y HA -0.249 4.301 4.550 -0.000 0.000 0.279 3 Y C 1.415 177.325 175.900 0.016 0.000 1.134 3 Y CA 1.994 60.105 58.100 0.018 0.000 1.113 3 Y CB -0.059 38.410 38.460 0.015 0.000 0.981 3 Y HN 0.534 nan 8.280 nan 0.000 0.487 4 L N -1.981 119.060 121.223 -0.303 0.000 3.803 4 L HA -0.193 4.147 4.340 -0.000 0.000 0.407 4 L C 0.985 177.561 176.870 -0.489 0.000 0.735 4 L CA 1.001 55.649 54.840 -0.320 0.000 2.621 4 L CB -1.904 40.029 42.059 -0.210 0.000 1.075 4 L HN 0.576 nan 8.230 nan 0.000 0.644 5 G N -1.203 106.902 108.800 -1.159 0.000 2.510 5 G HA2 0.556 4.516 3.960 -0.000 0.000 0.280 5 G HA3 0.556 4.516 3.960 -0.000 0.000 0.280 5 G C -2.380 172.461 174.900 -0.099 0.000 1.386 5 G CA -0.646 44.062 45.100 -0.652 0.000 1.047 5 G HN 0.060 nan 8.290 nan 0.000 0.527 6 P HA 0.115 nan 4.420 nan 0.000 0.261 6 P C 0.479 177.941 177.300 0.271 0.000 1.203 6 P CA 0.145 63.332 63.100 0.146 0.000 0.767 6 P CB 0.704 32.467 31.700 0.106 0.000 0.785 7 K N 3.607 124.124 120.400 0.195 0.000 2.116 7 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 7 K C 1.498 178.133 176.600 0.060 0.000 1.052 7 K CA 0.721 57.098 56.287 0.150 0.000 0.952 7 K CB -0.448 32.120 32.500 0.113 0.000 0.729 7 K HN 0.220 nan 8.250 nan 0.000 0.446 8 L N 2.214 123.467 121.223 0.050 0.000 2.046 8 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 8 L C 2.599 179.476 176.870 0.013 0.000 1.077 8 L CA 1.660 56.511 54.840 0.019 0.000 0.747 8 L CB -0.835 41.233 42.059 0.015 0.000 0.896 8 L HN 0.338 nan 8.230 nan 0.000 0.432 9 K N 0.121 120.541 120.400 0.033 0.000 2.020 9 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 9 K C 2.252 178.851 176.600 -0.001 0.000 1.050 9 K CA 1.427 57.731 56.287 0.027 0.000 0.929 9 K CB -0.146 32.389 32.500 0.058 0.000 0.714 9 K HN 0.153 nan 8.250 nan 0.000 0.443 10 L N 0.266 121.476 121.223 -0.022 0.000 1.963 10 L HA -0.285 4.055 4.340 -0.000 0.000 0.220 10 L C 2.616 179.447 176.870 -0.065 0.000 1.076 10 L CA 1.850 56.636 54.840 -0.091 0.000 0.772 10 L CB -0.609 41.338 42.059 -0.186 0.000 0.892 10 L HN 0.293 nan 8.230 nan 0.000 0.435 11 S N -1.090 114.581 115.700 -0.048 0.000 2.420 11 S HA -0.181 4.289 4.470 -0.000 0.000 0.237 11 S C 2.014 176.595 174.600 -0.032 0.000 1.023 11 S CA 1.185 59.362 58.200 -0.039 0.000 0.991 11 S CB -0.150 63.029 63.200 -0.035 0.000 0.792 11 S HN 0.285 nan 8.310 nan 0.000 0.488 12 R N 0.032 120.517 120.500 -0.025 0.000 2.062 12 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 12 R C 2.557 178.847 176.300 -0.017 0.000 1.125 12 R CA 1.223 57.312 56.100 -0.018 0.000 0.966 12 R CB -0.336 29.959 30.300 -0.008 0.000 0.861 12 R HN 0.209 nan 8.270 nan 0.000 0.433 13 R N 1.647 122.135 120.500 -0.021 0.000 2.081 13 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 13 R C 1.780 178.064 176.300 -0.027 0.000 1.131 13 R CA 1.607 57.695 56.100 -0.020 0.000 0.960 13 R CB -0.233 30.052 30.300 -0.025 0.000 0.856 13 R HN 0.114 nan 8.270 nan 0.000 0.436 14 E N -0.582 119.597 120.200 -0.036 0.000 2.268 14 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 14 E C 1.016 177.601 176.600 -0.025 0.000 0.995 14 E CA 1.092 57.470 56.400 -0.037 0.000 0.836 14 E CB -0.220 29.454 29.700 -0.043 0.000 0.763 14 E HN 0.606 nan 8.360 nan 0.000 0.491 15 G N 1.006 109.794 108.800 -0.020 0.000 2.149 15 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 15 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 15 G C 0.246 175.138 174.900 -0.012 0.000 1.018 15 G CA 0.693 45.784 45.100 -0.015 0.000 0.728 15 G HN 0.287 nan 8.290 nan 0.000 0.508 16 T N -1.049 113.497 114.554 -0.013 0.000 2.762 16 T HA 0.509 4.859 4.350 -0.000 0.000 0.301 16 T C -0.920 173.765 174.700 -0.025 0.000 1.299 16 T CA -0.253 61.843 62.100 -0.008 0.000 1.005 16 T CB 2.006 70.884 68.868 0.017 0.000 1.377 16 T HN 0.192 nan 8.240 nan 0.000 0.504 17 D N -0.008 120.363 120.400 -0.047 0.000 2.339 17 D HA 0.368 5.008 4.640 -0.000 0.000 0.245 17 D C 0.232 176.512 176.300 -0.033 0.000 1.115 17 D CA -0.165 53.761 54.000 -0.123 0.000 0.917 17 D CB 0.569 41.194 40.800 -0.293 0.000 1.192 17 D HN 0.402 nan 8.370 nan 0.000 0.428 18 L N 2.191 123.397 121.223 -0.029 0.000 3.217 18 L HA 0.241 4.581 4.340 -0.000 0.000 0.288 18 L C -0.122 176.942 176.870 0.325 0.000 1.202 18 L CA -0.425 54.511 54.840 0.161 0.000 1.027 18 L CB 0.178 42.259 42.059 0.037 0.000 1.427 18 L HN 0.435 nan 8.230 nan 0.000 0.600 19 F N -0.199 119.723 119.950 -0.046 0.000 2.983 19 F HA -0.255 4.272 4.527 -0.000 0.000 0.288 19 F C 0.863 176.625 175.800 -0.063 0.000 0.980 19 F CA 0.362 58.344 58.000 -0.029 0.000 0.965 19 F CB -2.071 36.910 39.000 -0.032 0.000 0.967 19 F HN 0.027 nan 8.300 nan 0.000 0.800 20 L N -0.675 120.588 121.223 0.066 0.000 2.575 20 L HA 0.128 4.468 4.340 -0.000 0.000 0.228 20 L C 2.050 178.950 176.870 0.050 0.000 1.075 20 L CA 0.440 55.305 54.840 0.042 0.000 0.867 20 L CB 0.045 42.118 42.059 0.023 0.000 1.097 20 L HN 0.186 nan 8.230 nan 0.000 0.485 21 K N 0.276 120.699 120.400 0.038 0.000 2.537 21 K HA 0.180 4.500 4.320 -0.000 0.000 0.206 21 K C 1.025 177.654 176.600 0.047 0.000 1.041 21 K CA 0.044 56.354 56.287 0.039 0.000 1.090 21 K CB 0.536 33.047 32.500 0.018 0.000 0.833 21 K HN -0.010 nan 8.250 nan 0.000 0.493 22 S N 0.545 116.296 115.700 0.086 0.000 2.429 22 S HA -0.266 4.204 4.470 -0.000 0.000 0.251 22 S C 1.593 176.245 174.600 0.087 0.000 1.104 22 S CA 1.773 60.047 58.200 0.124 0.000 1.130 22 S CB -0.784 62.582 63.200 0.276 0.000 1.000 22 S HN 0.728 nan 8.310 nan 0.000 0.449 23 G N 1.330 110.182 108.800 0.087 0.000 2.896 23 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.656 23 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.656 23 G C 1.111 176.037 174.900 0.044 0.000 1.036 23 G CA 1.407 46.545 45.100 0.063 0.000 0.822 23 G HN 0.436 nan 8.290 nan 0.000 0.897 24 V N 1.839 121.770 119.914 0.029 0.000 2.239 24 V HA 0.061 4.181 4.120 -0.000 0.000 0.236 24 V C 2.140 178.240 176.094 0.011 0.000 1.040 24 V CA 2.992 65.302 62.300 0.017 0.000 0.996 24 V CB -0.680 31.151 31.823 0.012 0.000 0.640 24 V HN 0.961 nan 8.190 nan 0.000 0.456 25 R N -0.266 120.236 120.500 0.003 0.000 2.722 25 R HA 0.868 5.208 4.340 -0.000 0.000 0.210 25 R C -0.015 176.275 176.300 -0.016 0.000 1.453 25 R CA 0.265 56.360 56.100 -0.007 0.000 0.964 25 R CB 0.309 30.601 30.300 -0.013 0.000 2.311 25 R HN 0.441 nan 8.270 nan 0.000 0.517 26 A N -1.376 121.421 122.820 -0.038 0.000 3.790 26 A HA 0.238 4.558 4.320 -0.000 0.000 0.080 26 A C -0.958 176.570 177.584 -0.094 0.000 1.311 26 A CA -0.320 51.678 52.037 -0.066 0.000 1.501 26 A CB -0.657 18.292 19.000 -0.085 0.000 1.478 26 A HN 0.775 nan 8.150 nan 0.000 0.670 27 I N 1.368 121.840 120.570 -0.162 0.000 7.063 27 I HA -0.326 3.844 4.170 -0.000 0.000 0.126 27 I C 0.715 176.765 176.117 -0.111 0.000 1.739 27 I CA 1.069 62.267 61.300 -0.170 0.000 2.259 27 I CB -2.218 35.704 38.000 -0.131 0.000 3.408 27 I HN 1.099 nan 8.210 nan 0.000 0.232 28 D N 0.900 121.235 120.400 -0.107 0.000 3.783 28 D HA -0.327 4.313 4.640 -0.000 0.000 0.175 28 D C 0.543 176.813 176.300 -0.049 0.000 0.848 28 D CA 1.741 55.700 54.000 -0.068 0.000 0.796 28 D CB -0.817 39.946 40.800 -0.061 0.000 0.399 28 D HN 0.604 nan 8.370 nan 0.000 0.328 29 T N -1.813 112.718 114.554 -0.038 0.000 0.541 29 T HA -0.095 4.255 4.350 -0.000 0.000 0.774 29 T C 0.021 174.707 174.700 -0.023 0.000 0.992 29 T CA 1.855 63.939 62.100 -0.027 0.000 4.077 29 T CB -0.538 68.314 68.868 -0.027 0.000 2.303 29 T HN 1.082 nan 8.240 nan 0.000 0.398 30 K N -1.435 118.955 120.400 -0.017 0.000 3.244 30 K HA -0.151 4.169 4.320 -0.000 0.000 0.270 30 K C 0.619 177.213 176.600 -0.012 0.000 1.016 30 K CA 1.364 57.644 56.287 -0.013 0.000 0.754 30 K CB -2.182 30.311 32.500 -0.013 0.000 1.326 30 K HN 1.281 nan 8.250 nan 0.000 0.465 31 C N -4.481 114.813 119.300 -0.011 0.000 5.630 31 C HA 0.355 4.815 4.460 -0.000 0.000 0.383 31 C C 0.010 174.995 174.990 -0.008 0.000 0.951 31 C CA 0.219 59.231 59.018 -0.009 0.000 2.381 31 C CB 0.446 28.179 27.740 -0.012 0.000 2.471 31 C HN 0.488 nan 8.230 nan 0.000 0.397 32 K N -0.389 120.005 120.400 -0.010 0.000 3.227 32 K HA -0.045 4.275 4.320 -0.000 0.000 0.258 32 K C -0.455 176.138 176.600 -0.010 0.000 1.364 32 K CA 0.861 57.142 56.287 -0.009 0.000 0.792 32 K CB -2.307 30.189 32.500 -0.007 0.000 1.879 32 K HN 0.935 nan 8.250 nan 0.000 0.527 33 I N 1.594 122.156 120.570 -0.014 0.000 3.352 33 I HA -0.126 4.044 4.170 -0.000 0.000 0.344 33 I C 1.264 177.374 176.117 -0.012 0.000 1.229 33 I CA 2.193 63.483 61.300 -0.017 0.000 1.458 33 I CB 0.108 38.093 38.000 -0.025 0.000 1.321 33 I HN 0.602 nan 8.210 nan 0.000 0.494 34 E N 3.888 124.082 120.200 -0.010 0.000 3.798 34 E HA -0.321 4.029 4.350 -0.000 0.000 0.175 34 E C 0.531 177.130 176.600 -0.001 0.000 1.057 34 E CA 1.825 58.221 56.400 -0.006 0.000 2.550 34 E CB -1.442 28.254 29.700 -0.007 0.000 1.647 34 E HN 0.735 nan 8.360 nan 0.000 0.524 35 Q N 0.994 120.793 119.800 -0.001 0.000 2.401 35 Q HA 0.411 4.751 4.340 -0.000 0.000 0.202 35 Q C -0.134 175.867 176.000 0.002 0.000 0.914 35 Q CA 0.774 56.578 55.803 0.002 0.000 1.006 35 Q CB -0.032 28.706 28.738 -0.001 0.000 1.041 35 Q HN 0.508 nan 8.270 nan 0.000 0.501 36 A N -0.203 122.619 122.820 0.004 0.000 2.249 36 A HA 0.227 4.547 4.320 -0.000 0.000 0.238 36 A C -2.459 175.130 177.584 0.009 0.000 1.638 36 A CA -0.703 51.337 52.037 0.005 0.000 1.716 36 A CB 0.218 19.217 19.000 -0.002 0.000 0.959 36 A HN 0.064 nan 8.150 nan 0.000 0.901 37 P HA 0.142 nan 4.420 nan 0.000 0.233 37 P C 1.175 178.488 177.300 0.022 0.000 1.167 37 P CA 1.889 64.998 63.100 0.014 0.000 0.770 37 P CB 0.607 32.314 31.700 0.012 0.000 0.837 38 G N -1.306 107.511 108.800 0.028 0.000 3.321 38 G HA2 0.080 4.040 3.960 -0.000 0.000 0.169 38 G HA3 0.080 4.040 3.960 -0.000 0.000 0.169 38 G C -0.016 174.897 174.900 0.021 0.000 1.153 38 G CA 0.079 45.199 45.100 0.034 0.000 1.007 38 G HN -0.050 nan 8.290 nan 0.000 0.668 39 Q N -0.728 119.088 119.800 0.027 0.000 2.423 39 Q HA 0.101 4.441 4.340 -0.000 0.000 0.231 39 Q C 0.307 176.228 176.000 -0.132 0.000 0.894 39 Q CA 0.334 56.109 55.803 -0.047 0.000 0.938 39 Q CB 0.280 28.987 28.738 -0.051 0.000 1.079 39 Q HN 0.625 nan 8.270 nan 0.000 0.552 40 H N -0.059 119.014 119.070 0.005 0.000 2.591 40 H HA 0.223 4.779 4.556 -0.000 0.000 0.302 40 H C 1.088 176.418 175.328 0.003 0.000 1.163 40 H CA 0.379 56.430 56.048 0.004 0.000 1.049 40 H CB 0.415 30.180 29.762 0.005 0.000 1.543 40 H HN 0.350 nan 8.280 nan 0.000 0.523 41 G N 0.524 109.364 108.800 0.066 0.000 2.422 41 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 41 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 41 G C 1.759 176.681 174.900 0.038 0.000 1.140 41 G CA 0.651 45.778 45.100 0.045 0.000 0.775 41 G HN 0.444 nan 8.290 nan 0.000 0.545 42 A N 0.055 122.895 122.820 0.033 0.000 2.172 42 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 42 A C 1.642 179.248 177.584 0.036 0.000 1.154 42 A CA 0.104 52.156 52.037 0.026 0.000 0.701 42 A CB -0.179 18.830 19.000 0.015 0.000 0.789 42 A HN 0.204 nan 8.150 nan 0.000 0.465 43 R N 0.349 120.883 120.500 0.056 0.000 2.756 43 R HA 0.024 4.364 4.340 -0.000 0.000 0.264 43 R C 0.180 176.498 176.300 0.030 0.000 1.026 43 R CA 0.182 56.313 56.100 0.051 0.000 1.121 43 R CB 0.226 30.561 30.300 0.059 0.000 0.999 43 R HN 0.339 nan 8.270 nan 0.000 0.449 44 K N 3.902 124.316 120.400 0.023 0.000 2.184 44 K HA 0.212 4.532 4.320 -0.000 0.000 0.259 44 K C -2.041 174.566 176.600 0.012 0.000 1.119 44 K CA -1.514 54.782 56.287 0.015 0.000 0.991 44 K CB 0.438 32.946 32.500 0.013 0.000 1.522 44 K HN 0.162 nan 8.250 nan 0.000 0.405 45 P HA 0.095 nan 4.420 nan 0.000 0.249 45 P C -1.098 176.207 177.300 0.008 0.000 1.737 45 P CA -0.195 62.910 63.100 0.008 0.000 1.128 45 P CB 0.055 31.760 31.700 0.009 0.000 1.942 46 R N 3.092 123.597 120.500 0.008 0.000 2.498 46 R HA 0.154 4.494 4.340 -0.000 0.000 0.334 46 R C 0.654 176.961 176.300 0.011 0.000 1.106 46 R CA -0.073 56.032 56.100 0.008 0.000 0.995 46 R CB -0.461 29.843 30.300 0.008 0.000 0.989 46 R HN 0.480 nan 8.270 nan 0.000 0.455 47 L N -0.349 120.881 121.223 0.013 0.000 2.331 47 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 47 L C 0.398 177.286 176.870 0.030 0.000 1.022 47 L CA -1.021 53.832 54.840 0.022 0.000 0.812 47 L CB 1.894 43.964 42.059 0.019 0.000 1.257 47 L HN 0.425 nan 8.230 nan 0.000 0.435 48 S N 0.293 116.025 115.700 0.052 0.000 2.580 48 S HA -0.060 4.410 4.470 -0.000 0.000 0.266 48 S C 0.811 175.450 174.600 0.065 0.000 1.354 48 S CA 0.233 58.473 58.200 0.067 0.000 1.008 48 S CB 0.829 64.088 63.200 0.099 0.000 0.898 48 S HN 0.917 nan 8.310 nan 0.000 0.555 49 D N 0.637 121.074 120.400 0.061 0.000 2.106 49 D HA -0.251 4.389 4.640 -0.000 0.000 0.191 49 D C 1.648 177.978 176.300 0.049 0.000 0.997 49 D CA 2.097 56.123 54.000 0.043 0.000 0.834 49 D CB -0.531 40.298 40.800 0.048 0.000 0.956 49 D HN 0.816 nan 8.370 nan 0.000 0.448 50 Y N 0.935 121.226 120.300 -0.015 0.000 2.081 50 Y HA -0.214 4.336 4.550 -0.000 0.000 0.280 50 Y C 2.259 178.145 175.900 -0.023 0.000 1.163 50 Y CA 2.826 60.916 58.100 -0.017 0.000 1.135 50 Y CB -0.812 37.642 38.460 -0.010 0.000 0.970 50 Y HN 0.006 nan 8.280 nan 0.000 0.498 51 G N 0.437 109.318 108.800 0.136 0.000 2.672 51 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.218 51 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.218 51 G C 1.814 176.643 174.900 -0.119 0.000 1.238 51 G CA 2.686 47.798 45.100 0.021 0.000 0.791 51 G HN 0.760 nan 8.290 nan 0.000 0.606 52 V N -0.091 119.778 119.914 -0.075 0.000 2.324 52 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 52 V C 2.518 178.523 176.094 -0.149 0.000 1.060 52 V CA 3.069 65.315 62.300 -0.090 0.000 1.042 52 V CB -0.823 30.965 31.823 -0.060 0.000 0.650 52 V HN 0.555 nan 8.190 nan 0.000 0.450 53 Q N -0.476 119.211 119.800 -0.187 0.000 2.181 53 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 53 Q C 2.234 178.059 176.000 -0.291 0.000 0.980 53 Q CA 2.315 57.983 55.803 -0.225 0.000 0.862 53 Q CB -0.154 28.458 28.738 -0.210 0.000 0.905 53 Q HN 0.846 nan 8.270 nan 0.000 0.429 54 L N -0.178 120.806 121.223 -0.398 0.000 2.022 54 L HA -0.107 4.233 4.340 -0.000 0.000 0.204 54 L C 2.439 179.171 176.870 -0.230 0.000 1.076 54 L CA 1.110 55.722 54.840 -0.381 0.000 0.749 54 L CB -0.272 41.473 42.059 -0.523 0.000 0.903 54 L HN 0.138 nan 8.230 nan 0.000 0.439 55 R N 0.396 120.785 120.500 -0.185 0.000 2.174 55 R HA -0.279 4.061 4.340 -0.000 0.000 0.253 55 R C 2.020 178.252 176.300 -0.113 0.000 1.165 55 R CA 1.919 57.946 56.100 -0.122 0.000 0.984 55 R CB -0.405 29.842 30.300 -0.088 0.000 0.873 55 R HN 0.502 nan 8.270 nan 0.000 0.456 56 E N 0.324 120.450 120.200 -0.123 0.000 2.028 56 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 56 E C 1.650 178.195 176.600 -0.090 0.000 0.988 56 E CA 2.128 58.469 56.400 -0.097 0.000 0.799 56 E CB -0.113 29.523 29.700 -0.107 0.000 0.755 56 E HN 0.415 nan 8.360 nan 0.000 0.447 57 K N 0.119 120.443 120.400 -0.127 0.000 2.057 57 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 57 K C 2.256 178.728 176.600 -0.214 0.000 1.050 57 K CA 1.681 57.895 56.287 -0.121 0.000 0.935 57 K CB -0.520 31.879 32.500 -0.168 0.000 0.715 57 K HN 0.055 nan 8.250 nan 0.000 0.439 58 Q N 1.171 120.850 119.800 -0.202 0.000 2.135 58 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 58 Q C 2.023 177.923 176.000 -0.167 0.000 0.981 58 Q CA 1.915 57.595 55.803 -0.205 0.000 0.856 58 Q CB -0.119 28.530 28.738 -0.148 0.000 0.902 58 Q HN 0.467 nan 8.270 nan 0.000 0.425 59 K N -0.490 119.842 120.400 -0.113 0.000 1.988 59 K HA -0.204 4.116 4.320 -0.000 0.000 0.221 59 K C 1.846 178.421 176.600 -0.041 0.000 1.053 59 K CA 2.180 58.426 56.287 -0.069 0.000 0.959 59 K CB -0.522 31.955 32.500 -0.038 0.000 0.728 59 K HN 0.193 nan 8.250 nan 0.000 0.447 60 V N 1.591 121.512 119.914 0.012 0.000 2.277 60 V HA -0.320 3.800 4.120 -0.000 0.000 0.253 60 V C 2.632 178.828 176.094 0.169 0.000 1.067 60 V CA 2.310 64.707 62.300 0.161 0.000 1.047 60 V CB -0.725 31.263 31.823 0.275 0.000 0.649 60 V HN 0.394 nan 8.190 nan 0.000 0.447 61 R N -0.466 119.950 120.500 -0.140 0.000 2.080 61 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 61 R C 2.617 178.888 176.300 -0.049 0.000 1.137 61 R CA 1.514 57.473 56.100 -0.236 0.000 0.943 61 R CB -0.332 29.647 30.300 -0.535 0.000 0.846 61 R HN 0.383 nan 8.270 nan 0.000 0.431 62 R N 0.636 121.075 120.500 -0.101 0.000 2.096 62 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 62 R C 2.131 178.390 176.300 -0.069 0.000 1.127 62 R CA 0.982 57.015 56.100 -0.112 0.000 0.968 62 R CB -0.843 29.360 30.300 -0.162 0.000 0.861 62 R HN 0.362 nan 8.270 nan 0.000 0.440 63 I N -0.382 120.154 120.570 -0.056 0.000 2.761 63 I HA -0.197 3.973 4.170 -0.000 0.000 0.261 63 I C 0.883 176.833 176.117 -0.279 0.000 1.198 63 I CA 1.108 62.318 61.300 -0.151 0.000 1.482 63 I CB 0.140 38.032 38.000 -0.179 0.000 1.100 63 I HN 0.060 nan 8.210 nan 0.000 0.445 64 Y N 0.380 120.677 120.300 -0.006 0.000 2.509 64 Y HA 0.278 4.828 4.550 -0.000 0.000 0.270 64 Y C 1.685 177.606 175.900 0.036 0.000 1.103 64 Y CA 0.661 58.772 58.100 0.018 0.000 1.278 64 Y CB 0.559 39.065 38.460 0.077 0.000 1.087 64 Y HN 0.240 nan 8.280 nan 0.000 0.542 65 G N 0.555 109.446 108.800 0.152 0.000 2.130 65 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 65 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 65 G C -0.423 174.572 174.900 0.160 0.000 0.999 65 G CA 0.045 45.217 45.100 0.120 0.000 0.686 65 G HN 0.091 nan 8.290 nan 0.000 0.515 66 V N 1.115 121.148 119.914 0.199 0.000 2.617 66 V HA 0.655 4.775 4.120 -0.000 0.000 0.298 66 V C 1.039 177.220 176.094 0.145 0.000 1.048 66 V CA -0.716 61.727 62.300 0.239 0.000 0.964 66 V CB 1.849 33.939 31.823 0.446 0.000 1.004 66 V HN 0.312 nan 8.190 nan 0.000 0.466 67 L N 2.008 123.317 121.223 0.143 0.000 2.387 67 L HA 0.440 4.780 4.340 -0.000 0.000 0.266 67 L C 1.506 178.448 176.870 0.120 0.000 1.059 67 L CA -0.615 54.282 54.840 0.095 0.000 0.801 67 L CB 1.382 43.490 42.059 0.080 0.000 1.223 67 L HN 0.658 nan 8.230 nan 0.000 0.456 68 E N 1.054 121.302 120.200 0.081 0.000 2.026 68 E HA -0.281 4.069 4.350 -0.000 0.000 0.206 68 E C 1.877 178.546 176.600 0.115 0.000 1.028 68 E CA 1.665 58.129 56.400 0.107 0.000 0.845 68 E CB -0.050 29.686 29.700 0.059 0.000 0.772 68 E HN 0.456 nan 8.360 nan 0.000 0.462 69 R N 0.842 121.371 120.500 0.049 0.000 2.143 69 R HA -0.238 4.102 4.340 -0.000 0.000 0.239 69 R C 2.472 178.773 176.300 0.001 0.000 1.126 69 R CA 2.540 58.644 56.100 0.007 0.000 0.927 69 R CB -0.726 29.568 30.300 -0.009 0.000 0.860 69 R HN 0.233 nan 8.270 nan 0.000 0.433 70 Q N -1.370 118.431 119.800 0.001 0.000 2.112 70 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 70 Q C 2.024 177.977 176.000 -0.077 0.000 0.987 70 Q CA 2.226 57.969 55.803 -0.099 0.000 0.858 70 Q CB -0.290 28.407 28.738 -0.069 0.000 0.905 70 Q HN 0.443 nan 8.270 nan 0.000 0.420 71 F N 0.592 120.554 119.950 0.021 0.000 2.102 71 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 71 F C 2.247 178.151 175.800 0.174 0.000 1.105 71 F CA 1.289 59.406 58.000 0.194 0.000 1.239 71 F CB 0.068 39.195 39.000 0.211 0.000 0.991 71 F HN 0.023 nan 8.300 nan 0.000 0.474 72 R N 0.789 121.387 120.500 0.164 0.000 2.083 72 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 72 R C 1.789 178.071 176.300 -0.031 0.000 1.137 72 R CA 1.958 58.021 56.100 -0.061 0.000 0.951 72 R CB -1.773 28.421 30.300 -0.176 0.000 0.851 72 R HN 0.501 nan 8.270 nan 0.000 0.434 73 N N -0.033 118.622 118.700 -0.075 0.000 2.036 73 N HA -0.217 4.523 4.740 -0.000 0.000 0.195 73 N C 1.781 177.248 175.510 -0.071 0.000 1.037 73 N CA 1.414 54.398 53.050 -0.109 0.000 0.855 73 N CB -0.390 37.973 38.487 -0.206 0.000 1.033 73 N HN 0.141 nan 8.380 nan 0.000 0.423 74 Y N 0.430 120.678 120.300 -0.087 0.000 2.102 74 Y HA -0.283 4.267 4.550 -0.000 0.000 0.280 74 Y C 2.381 178.194 175.900 -0.145 0.000 1.178 74 Y CA 1.099 59.102 58.100 -0.160 0.000 1.146 74 Y CB -1.053 37.234 38.460 -0.287 0.000 0.968 74 Y HN 0.206 nan 8.280 nan 0.000 0.504 75 Y N 0.790 121.052 120.300 -0.063 0.000 2.089 75 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 75 Y C 2.361 178.253 175.900 -0.014 0.000 1.139 75 Y CA 1.932 60.013 58.100 -0.032 0.000 1.123 75 Y CB -0.538 37.986 38.460 0.107 0.000 0.980 75 Y HN -0.036 nan 8.280 nan 0.000 0.493 76 K N -0.195 120.399 120.400 0.323 0.000 2.074 76 K HA -0.288 4.032 4.320 -0.000 0.000 0.209 76 K C 2.071 178.680 176.600 0.015 0.000 1.048 76 K CA 1.849 58.251 56.287 0.193 0.000 0.926 76 K CB -0.275 32.291 32.500 0.110 0.000 0.713 76 K HN 0.293 nan 8.250 nan 0.000 0.444 77 E N 1.056 121.253 120.200 -0.005 0.000 2.070 77 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 77 E C 1.708 178.259 176.600 -0.082 0.000 1.004 77 E CA 1.778 58.158 56.400 -0.033 0.000 0.805 77 E CB -0.249 29.449 29.700 -0.004 0.000 0.744 77 E HN 0.293 nan 8.360 nan 0.000 0.451 78 A N 0.860 123.594 122.820 -0.144 0.000 1.865 78 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 78 A C 2.510 179.960 177.584 -0.223 0.000 1.191 78 A CA 2.646 54.553 52.037 -0.217 0.000 0.623 78 A CB -1.289 17.511 19.000 -0.333 0.000 0.826 78 A HN 0.442 nan 8.150 nan 0.000 0.444 79 A N -0.922 121.723 122.820 -0.290 0.000 1.969 79 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 79 A C 2.231 179.761 177.584 -0.090 0.000 1.169 79 A CA 1.559 53.478 52.037 -0.196 0.000 0.635 79 A CB -0.499 18.406 19.000 -0.158 0.000 0.810 79 A HN 0.549 nan 8.150 nan 0.000 0.445 80 R N -0.387 120.072 120.500 -0.068 0.000 2.082 80 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 80 R C 0.149 176.420 176.300 -0.048 0.000 1.136 80 R CA 0.865 56.940 56.100 -0.042 0.000 0.935 80 R CB -0.591 29.689 30.300 -0.034 0.000 0.842 80 R HN 0.485 nan 8.270 nan 0.000 0.430 81 L N 2.181 123.367 121.223 -0.061 0.000 2.483 81 L HA 0.009 4.349 4.340 -0.000 0.000 0.276 81 L C 0.673 177.508 176.870 -0.058 0.000 1.213 81 L CA 0.225 55.031 54.840 -0.057 0.000 0.843 81 L CB 0.181 42.202 42.059 -0.065 0.000 1.107 81 L HN 0.169 nan 8.230 nan 0.000 0.487 82 K N 1.613 121.985 120.400 -0.046 0.000 2.276 82 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 82 K C 0.183 176.755 176.600 -0.047 0.000 1.001 82 K CA 0.514 56.777 56.287 -0.041 0.000 0.927 82 K CB 0.580 33.062 32.500 -0.031 0.000 0.969 82 K HN 0.800 nan 8.250 nan 0.000 0.490 83 G N 1.652 110.426 108.800 -0.043 0.000 2.719 83 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.686 83 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.686 83 G C -0.773 174.094 174.900 -0.055 0.000 1.201 83 G CA -0.393 44.680 45.100 -0.045 0.000 0.768 83 G HN 0.947 nan 8.290 nan 0.000 0.629 84 N N 0.904 119.575 118.700 -0.048 0.000 2.047 84 N HA 0.029 4.768 4.740 -0.000 0.000 0.292 84 N C 1.912 177.376 175.510 -0.077 0.000 1.356 84 N CA 1.611 54.631 53.050 -0.050 0.000 0.836 84 N CB 0.334 38.799 38.487 -0.038 0.000 1.113 84 N HN 0.714 nan 8.380 nan 0.000 0.495 85 T N 2.914 117.412 114.554 -0.094 0.000 2.594 85 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 85 T C 1.765 176.361 174.700 -0.173 0.000 1.070 85 T CA 1.919 63.918 62.100 -0.168 0.000 1.166 85 T CB -0.940 67.807 68.868 -0.202 0.000 0.862 85 T HN 0.759 nan 8.240 nan 0.000 0.436 86 G N 1.877 110.615 108.800 -0.104 0.000 2.545 86 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 86 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 86 G C 1.401 176.247 174.900 -0.090 0.000 1.218 86 G CA 1.430 46.485 45.100 -0.075 0.000 0.787 86 G HN 0.769 nan 8.290 nan 0.000 0.571 87 E N 1.577 121.733 120.200 -0.074 0.000 2.049 87 E HA -0.268 4.082 4.350 -0.000 0.000 0.198 87 E C 2.070 178.600 176.600 -0.116 0.000 1.007 87 E CA 1.610 57.962 56.400 -0.080 0.000 0.809 87 E CB -0.707 28.955 29.700 -0.064 0.000 0.749 87 E HN 0.551 nan 8.360 nan 0.000 0.450 88 N N 1.333 119.958 118.700 -0.125 0.000 2.512 88 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 88 N C 1.739 177.137 175.510 -0.187 0.000 1.073 88 N CA 0.719 53.683 53.050 -0.144 0.000 0.911 88 N CB -0.302 38.112 38.487 -0.121 0.000 0.964 88 N HN 0.226 nan 8.380 nan 0.000 0.447 89 L N 0.390 121.490 121.223 -0.205 0.000 2.046 89 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 89 L C 1.801 178.490 176.870 -0.301 0.000 1.077 89 L CA 1.407 56.092 54.840 -0.257 0.000 0.747 89 L CB -0.763 41.156 42.059 -0.233 0.000 0.896 89 L HN 0.187 nan 8.230 nan 0.000 0.432 90 L N -0.437 120.652 121.223 -0.224 0.000 2.093 90 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 90 L C 2.708 179.421 176.870 -0.260 0.000 1.085 90 L CA 1.104 55.808 54.840 -0.228 0.000 0.755 90 L CB -0.951 41.040 42.059 -0.113 0.000 0.904 90 L HN 0.389 nan 8.230 nan 0.000 0.435 91 A N 0.019 122.709 122.820 -0.218 0.000 1.883 91 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 91 A C 2.210 179.656 177.584 -0.230 0.000 1.186 91 A CA 1.386 53.305 52.037 -0.198 0.000 0.624 91 A CB -0.633 18.276 19.000 -0.152 0.000 0.822 91 A HN 0.235 nan 8.150 nan 0.000 0.444 92 L N -0.405 120.648 121.223 -0.284 0.000 1.971 92 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 92 L C 2.650 179.164 176.870 -0.594 0.000 1.072 92 L CA 1.834 56.449 54.840 -0.375 0.000 0.758 92 L CB -1.498 40.328 42.059 -0.388 0.000 0.889 92 L HN 0.432 nan 8.230 nan 0.000 0.433 93 L N -0.667 120.100 121.223 -0.760 0.000 2.021 93 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 93 L C 2.478 179.029 176.870 -0.532 0.000 1.074 93 L CA 1.629 55.912 54.840 -0.927 0.000 0.760 93 L CB -0.307 41.015 42.059 -1.229 0.000 0.889 93 L HN 0.290 nan 8.230 nan 0.000 0.433 94 E N -0.302 119.723 120.200 -0.291 0.000 2.347 94 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 94 E C 1.945 178.580 176.600 0.059 0.000 1.008 94 E CA 0.877 57.286 56.400 0.015 0.000 0.852 94 E CB -0.070 29.617 29.700 -0.022 0.000 0.783 94 E HN 0.409 nan 8.360 nan 0.000 0.505 95 G N 0.380 109.141 108.800 -0.065 0.000 2.422 95 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 95 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 95 G C 0.455 175.345 174.900 -0.016 0.000 1.140 95 G CA -0.099 44.962 45.100 -0.066 0.000 0.775 95 G HN 0.149 nan 8.290 nan 0.000 0.545 96 R N -0.009 120.496 120.500 0.009 0.000 2.538 96 R HA 0.007 4.347 4.340 -0.000 0.000 0.273 96 R C 1.428 177.813 176.300 0.142 0.000 0.967 96 R CA -0.231 55.928 56.100 0.099 0.000 1.101 96 R CB 0.529 30.905 30.300 0.127 0.000 0.908 96 R HN 0.284 nan 8.270 nan 0.000 0.411 97 L N 3.743 125.060 121.223 0.157 0.000 2.083 97 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 97 L C 1.956 178.929 176.870 0.172 0.000 1.083 97 L CA 1.980 56.912 54.840 0.153 0.000 0.752 97 L CB -0.337 41.800 42.059 0.130 0.000 0.899 97 L HN 0.788 nan 8.230 nan 0.000 0.433 98 D N -0.640 119.860 120.400 0.167 0.000 2.133 98 D HA -0.335 4.305 4.640 -0.000 0.000 0.195 98 D C 1.714 178.145 176.300 0.218 0.000 0.997 98 D CA 2.048 56.151 54.000 0.172 0.000 0.840 98 D CB -0.750 40.139 40.800 0.149 0.000 0.947 98 D HN 0.583 nan 8.370 nan 0.000 0.452 99 N N 0.192 119.036 118.700 0.239 0.000 2.244 99 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 99 N C 0.933 176.653 175.510 0.351 0.000 1.016 99 N CA 0.637 53.864 53.050 0.295 0.000 0.866 99 N CB 0.194 38.883 38.487 0.338 0.000 0.980 99 N HN -0.023 nan 8.380 nan 0.000 0.430 100 V N 0.736 120.845 119.914 0.325 0.000 3.219 100 V HA 0.139 4.259 4.120 -0.000 0.000 0.377 100 V C 0.482 176.774 176.094 0.330 0.000 1.275 100 V CA 0.053 62.575 62.300 0.370 0.000 1.366 100 V CB 0.335 32.398 31.823 0.400 0.000 1.282 100 V HN 0.210 nan 8.190 nan 0.000 0.487 101 V N -1.234 118.875 119.914 0.325 0.000 3.161 101 V HA 0.003 4.123 4.120 -0.000 0.000 0.228 101 V C 1.549 177.828 176.094 0.308 0.000 1.415 101 V CA 0.426 62.956 62.300 0.384 0.000 1.285 101 V CB -0.170 31.837 31.823 0.307 0.000 1.100 101 V HN 0.548 nan 8.190 nan 0.000 0.478 102 Y N 1.935 122.324 120.300 0.149 0.000 2.242 102 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 102 Y C 2.173 178.085 175.900 0.020 0.000 1.137 102 Y CA 1.825 59.970 58.100 0.075 0.000 1.181 102 Y CB 0.050 38.549 38.460 0.065 0.000 0.989 102 Y HN 0.096 nan 8.280 nan 0.000 0.527 103 R N 0.315 120.901 120.500 0.143 0.000 2.343 103 R HA 0.119 4.459 4.340 -0.000 0.000 0.202 103 R C 0.318 176.532 176.300 -0.144 0.000 1.023 103 R CA 0.708 56.813 56.100 0.008 0.000 1.084 103 R CB -0.370 30.090 30.300 0.265 0.000 0.956 103 R HN 0.486 nan 8.270 nan 0.000 0.478 104 M N -2.174 117.301 119.600 -0.209 0.000 2.621 104 M HA 0.218 4.698 4.480 -0.000 0.000 0.421 104 M C 0.673 176.509 176.300 -0.774 0.000 1.180 104 M CA 0.262 55.300 55.300 -0.437 0.000 0.875 104 M CB 1.592 34.025 32.600 -0.277 0.000 1.572 104 M HN 0.247 nan 8.290 nan 0.000 0.541 105 G N 0.822 109.317 108.800 -0.508 0.000 2.200 105 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 105 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 105 G C 0.275 174.985 174.900 -0.316 0.000 0.993 105 G CA 0.560 45.408 45.100 -0.420 0.000 0.701 105 G HN 0.490 nan 8.290 nan 0.000 0.524 106 F N 0.959 120.895 119.950 -0.024 0.000 2.699 106 F HA 0.385 4.912 4.527 -0.000 0.000 0.298 106 F C 1.799 177.620 175.800 0.035 0.000 1.154 106 F CA 0.564 58.570 58.000 0.010 0.000 1.457 106 F CB 0.185 39.200 39.000 0.025 0.000 1.106 106 F HN 0.433 nan 8.300 nan 0.000 0.585 107 G N -1.282 107.619 108.800 0.168 0.000 2.731 107 G HA2 0.543 4.503 3.960 -0.000 0.000 0.298 107 G HA3 0.543 4.503 3.960 -0.000 0.000 0.298 107 G C 0.256 175.250 174.900 0.156 0.000 1.424 107 G CA -0.171 45.033 45.100 0.173 0.000 1.029 107 G HN 0.108 nan 8.290 nan 0.000 0.518 108 A N 1.373 124.284 122.820 0.152 0.000 1.835 108 A HA 0.274 4.594 4.320 -0.000 0.000 0.215 108 A C 1.617 179.396 177.584 0.325 0.000 1.199 108 A CA 2.148 54.283 52.037 0.164 0.000 0.615 108 A CB -0.694 18.378 19.000 0.121 0.000 0.838 108 A HN 1.041 nan 8.150 nan 0.000 0.444 109 T N -2.491 112.221 114.554 0.264 0.000 2.929 109 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 109 T C 1.074 175.877 174.700 0.171 0.000 1.014 109 T CA -0.508 61.723 62.100 0.218 0.000 1.051 109 T CB 1.093 70.030 68.868 0.115 0.000 1.028 109 T HN 0.351 nan 8.240 nan 0.000 0.485 110 R N 2.000 122.455 120.500 -0.075 0.000 2.119 110 R HA -0.162 4.178 4.340 -0.000 0.000 0.246 110 R C 2.549 178.874 176.300 0.043 0.000 1.146 110 R CA 1.943 57.996 56.100 -0.078 0.000 0.962 110 R CB -0.670 29.482 30.300 -0.248 0.000 0.863 110 R HN 0.784 nan 8.270 nan 0.000 0.442 111 A N 0.732 123.575 122.820 0.038 0.000 1.892 111 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 111 A C 2.031 179.659 177.584 0.074 0.000 1.188 111 A CA 1.839 53.913 52.037 0.061 0.000 0.631 111 A CB -0.604 18.435 19.000 0.065 0.000 0.822 111 A HN 0.498 nan 8.150 nan 0.000 0.447 112 E N -0.292 119.965 120.200 0.096 0.000 2.058 112 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 112 E C 2.214 178.883 176.600 0.115 0.000 0.997 112 E CA 1.164 57.629 56.400 0.108 0.000 0.801 112 E CB -0.311 29.466 29.700 0.128 0.000 0.746 112 E HN 0.538 nan 8.360 nan 0.000 0.450 113 A N 1.527 124.437 122.820 0.150 0.000 1.903 113 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 113 A C 2.192 179.838 177.584 0.104 0.000 1.191 113 A CA 1.836 53.969 52.037 0.160 0.000 0.638 113 A CB -0.648 18.482 19.000 0.217 0.000 0.823 113 A HN 0.216 nan 8.150 nan 0.000 0.451 114 R N -1.199 119.350 120.500 0.083 0.000 2.088 114 R HA -0.238 4.102 4.340 -0.000 0.000 0.232 114 R C 2.581 178.867 176.300 -0.023 0.000 1.136 114 R CA 1.981 58.107 56.100 0.042 0.000 0.926 114 R CB -0.561 29.766 30.300 0.045 0.000 0.837 114 R HN 0.760 nan 8.270 nan 0.000 0.429 115 Q N 1.055 120.833 119.800 -0.038 0.000 2.142 115 Q HA -0.222 4.118 4.340 -0.000 0.000 0.213 115 Q C 2.055 177.952 176.000 -0.171 0.000 1.004 115 Q CA 1.943 57.655 55.803 -0.151 0.000 0.883 115 Q CB -0.408 28.327 28.738 -0.004 0.000 0.939 115 Q HN 0.368 nan 8.270 nan 0.000 0.413 116 L N -0.673 120.552 121.223 0.004 0.000 1.971 116 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 116 L C 2.407 179.284 176.870 0.012 0.000 1.072 116 L CA 1.657 56.527 54.840 0.050 0.000 0.758 116 L CB -0.769 41.335 42.059 0.076 0.000 0.889 116 L HN 0.235 nan 8.230 nan 0.000 0.433 117 V N -1.190 118.724 119.914 0.000 0.000 2.255 117 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 117 V C 2.634 178.713 176.094 -0.025 0.000 1.051 117 V CA 2.123 64.421 62.300 -0.003 0.000 1.018 117 V CB -0.895 30.939 31.823 0.019 0.000 0.641 117 V HN 0.501 nan 8.190 nan 0.000 0.445 118 S N -0.540 115.106 115.700 -0.090 0.000 2.419 118 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 118 S C 1.575 176.121 174.600 -0.090 0.000 1.019 118 S CA 1.574 59.697 58.200 -0.128 0.000 0.982 118 S CB -0.585 62.476 63.200 -0.232 0.000 0.789 118 S HN 0.840 nan 8.310 nan 0.000 0.490 119 H N 0.785 119.869 119.070 0.024 0.000 2.567 119 H HA 0.322 4.878 4.556 -0.000 0.000 0.294 119 H C -0.086 175.247 175.328 0.008 0.000 1.050 119 H CA -0.296 55.761 56.048 0.017 0.000 1.168 119 H CB 0.078 29.851 29.762 0.018 0.000 1.422 119 H HN 0.279 nan 8.280 nan 0.000 0.562 120 K N 0.302 120.757 120.400 0.091 0.000 3.419 120 K HA -0.203 4.117 4.320 -0.000 0.000 0.272 120 K C 0.161 176.783 176.600 0.037 0.000 0.973 120 K CA 0.339 56.654 56.287 0.047 0.000 0.749 120 K CB -1.219 31.307 32.500 0.043 0.000 1.403 120 K HN 0.521 nan 8.250 nan 0.000 0.456 121 A N 0.781 123.619 122.820 0.030 0.000 2.538 121 A HA 0.307 4.627 4.320 -0.000 0.000 0.269 121 A C 0.250 177.809 177.584 -0.041 0.000 1.231 121 A CA -0.302 51.742 52.037 0.010 0.000 0.948 121 A CB 0.375 19.402 19.000 0.045 0.000 1.110 121 A HN 0.347 nan 8.150 nan 0.000 0.529 122 I N -2.197 118.340 120.570 -0.054 0.000 2.994 122 I HA 0.643 4.813 4.170 -0.000 0.000 0.306 122 I C -0.732 175.325 176.117 -0.101 0.000 1.195 122 I CA -0.852 60.386 61.300 -0.103 0.000 1.001 122 I CB 1.340 39.278 38.000 -0.104 0.000 1.244 122 I HN 0.078 nan 8.210 nan 0.000 0.437 123 M N 2.532 122.055 119.600 -0.128 0.000 2.791 123 M HA 0.774 5.254 4.480 -0.000 0.000 0.286 123 M C 0.101 176.302 176.300 -0.166 0.000 1.238 123 M CA -0.776 54.447 55.300 -0.128 0.000 0.762 123 M CB 2.319 34.861 32.600 -0.095 0.000 1.758 123 M HN 0.548 nan 8.290 nan 0.000 0.447 124 V N -1.980 117.825 119.914 -0.180 0.000 6.981 124 V HA 0.442 4.562 4.120 -0.000 0.000 0.267 124 V C 0.199 176.235 176.094 -0.098 0.000 1.691 124 V CA -0.603 61.587 62.300 -0.184 0.000 0.587 124 V CB -0.221 31.405 31.823 -0.328 0.000 1.625 124 V HN 0.818 nan 8.190 nan 0.000 0.354 125 N N 1.596 120.252 118.700 -0.073 0.000 3.063 125 N HA 0.349 5.089 4.740 -0.000 0.000 0.327 125 N C 0.910 176.404 175.510 -0.027 0.000 1.225 125 N CA 1.267 54.301 53.050 -0.026 0.000 1.184 125 N CB -0.212 38.276 38.487 0.001 0.000 1.438 125 N HN 1.187 nan 8.380 nan 0.000 0.555 126 G N 0.170 108.947 108.800 -0.038 0.000 3.400 126 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.209 126 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.209 126 G C 0.180 175.056 174.900 -0.040 0.000 1.411 126 G CA -0.539 44.542 45.100 -0.031 0.000 0.917 126 G HN 0.450 nan 8.290 nan 0.000 0.570 127 R N 0.722 121.197 120.500 -0.041 0.000 2.491 127 R HA 0.525 4.865 4.340 -0.000 0.000 0.283 127 R C 0.548 176.812 176.300 -0.061 0.000 1.072 127 R CA 0.316 56.395 56.100 -0.036 0.000 1.048 127 R CB 1.520 31.811 30.300 -0.015 0.000 0.983 127 R HN 0.693 nan 8.270 nan 0.000 0.450 128 V N 4.792 124.681 119.914 -0.043 0.000 2.450 128 V HA 0.105 4.224 4.120 -0.000 0.000 0.281 128 V C -0.416 175.650 176.094 -0.046 0.000 1.019 128 V CA -0.041 62.231 62.300 -0.047 0.000 1.062 128 V CB 0.571 32.380 31.823 -0.024 0.000 0.979 128 V HN 0.426 nan 8.190 nan 0.000 0.477 129 V N 7.838 127.704 119.914 -0.081 0.000 2.370 129 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 129 V C 0.776 176.862 176.094 -0.013 0.000 1.029 129 V CA -0.225 62.038 62.300 -0.061 0.000 0.870 129 V CB 1.327 33.028 31.823 -0.204 0.000 0.984 129 V HN 1.012 nan 8.190 nan 0.000 0.451 130 N N 4.397 123.113 118.700 0.027 0.000 2.414 130 N HA 0.053 4.792 4.740 -0.000 0.000 0.189 130 N C 0.677 176.213 175.510 0.044 0.000 1.039 130 N CA 0.318 53.386 53.050 0.030 0.000 0.889 130 N CB -0.099 38.407 38.487 0.032 0.000 1.085 130 N HN 0.606 nan 8.380 nan 0.000 0.442 131 I N 1.565 122.175 120.570 0.067 0.000 2.978 131 I HA 0.031 4.200 4.170 -0.000 0.000 0.293 131 I C 1.211 177.384 176.117 0.094 0.000 1.218 131 I CA -0.273 61.071 61.300 0.074 0.000 1.393 131 I CB -0.948 37.099 38.000 0.079 0.000 1.394 131 I HN 0.137 nan 8.210 nan 0.000 0.541 132 A N 3.852 126.715 122.820 0.073 0.000 2.276 132 A HA 0.007 4.327 4.320 -0.000 0.000 0.205 132 A C 1.884 179.540 177.584 0.120 0.000 1.234 132 A CA 1.194 53.282 52.037 0.085 0.000 0.797 132 A CB -0.402 18.637 19.000 0.065 0.000 0.769 132 A HN 0.820 nan 8.150 nan 0.000 0.491 133 S N -2.214 113.564 115.700 0.130 0.000 2.733 133 S HA 0.141 4.611 4.470 -0.000 0.000 0.247 133 S C 0.113 174.804 174.600 0.152 0.000 1.043 133 S CA -0.622 57.664 58.200 0.144 0.000 1.066 133 S CB -0.347 62.920 63.200 0.112 0.000 1.045 133 S HN 0.525 nan 8.310 nan 0.000 0.586 134 Y N 3.623 123.940 120.300 0.029 0.000 2.831 134 Y HA -0.040 4.510 4.550 -0.000 0.000 0.378 134 Y C 0.510 176.405 175.900 -0.008 0.000 1.332 134 Y CA 0.335 58.439 58.100 0.006 0.000 1.693 134 Y CB 0.122 38.581 38.460 -0.002 0.000 1.191 134 Y HN 0.252 nan 8.280 nan 0.000 0.516 135 Q N 4.977 124.712 119.800 -0.108 0.000 2.257 135 Q HA 0.174 4.513 4.340 -0.000 0.000 0.273 135 Q C -0.940 175.046 176.000 -0.023 0.000 1.153 135 Q CA 0.039 55.802 55.803 -0.066 0.000 0.922 135 Q CB 0.120 28.788 28.738 -0.118 0.000 1.242 135 Q HN 0.567 nan 8.270 nan 0.000 0.409 136 V N 4.302 124.224 119.914 0.012 0.000 2.572 136 V HA 0.161 4.280 4.120 -0.000 0.000 0.291 136 V C 0.289 176.144 176.094 -0.397 0.000 1.039 136 V CA -0.046 62.197 62.300 -0.095 0.000 1.055 136 V CB 1.155 32.808 31.823 -0.283 0.000 0.969 136 V HN 0.818 nan 8.190 nan 0.000 0.482 137 S N 7.016 122.595 115.700 -0.202 0.000 2.713 137 S HA 0.531 5.001 4.470 -0.000 0.000 0.283 137 S C -2.377 172.169 174.600 -0.089 0.000 1.161 137 S CA -1.000 57.108 58.200 -0.154 0.000 0.999 137 S CB 1.475 64.671 63.200 -0.007 0.000 1.039 137 S HN 0.682 nan 8.310 nan 0.000 0.548 138 P HA 0.296 nan 4.420 nan 0.000 0.274 138 P C -0.451 176.990 177.300 0.234 0.000 1.246 138 P CA -0.074 63.252 63.100 0.376 0.000 0.795 138 P CB 0.120 31.981 31.700 0.268 0.000 1.006 139 N N -2.204 116.638 118.700 0.237 0.000 2.857 139 N HA -0.173 4.567 4.740 -0.000 0.000 0.242 139 N C -0.486 175.108 175.510 0.140 0.000 0.983 139 N CA 1.534 54.676 53.050 0.153 0.000 0.934 139 N CB -1.982 36.566 38.487 0.103 0.000 1.115 139 N HN 0.512 nan 8.380 nan 0.000 0.593 140 D N -0.555 119.949 120.400 0.173 0.000 2.339 140 D HA 0.386 5.026 4.640 -0.000 0.000 0.245 140 D C 0.403 176.781 176.300 0.130 0.000 1.115 140 D CA -0.173 53.899 54.000 0.119 0.000 0.917 140 D CB 0.943 41.790 40.800 0.079 0.000 1.192 140 D HN 0.051 nan 8.370 nan 0.000 0.428 141 V N -0.047 119.909 119.914 0.070 0.000 2.340 141 V HA 0.304 4.424 4.120 -0.000 0.000 0.277 141 V C -0.047 176.058 176.094 0.017 0.000 1.017 141 V CA -1.092 61.246 62.300 0.064 0.000 0.820 141 V CB 1.163 33.014 31.823 0.046 0.000 1.028 141 V HN 0.284 nan 8.190 nan 0.000 0.436 142 V N 5.403 125.339 119.914 0.037 0.000 2.455 142 V HA 0.707 4.827 4.120 -0.000 0.000 0.273 142 V C 0.493 176.531 176.094 -0.095 0.000 1.045 142 V CA 0.901 63.180 62.300 -0.034 0.000 0.976 142 V CB 1.250 33.082 31.823 0.016 0.000 0.993 142 V HN 1.226 nan 8.190 nan 0.000 0.475 143 S N 7.877 123.480 115.700 -0.162 0.000 2.542 143 S HA 0.700 5.170 4.470 -0.000 0.000 0.293 143 S C -0.737 173.691 174.600 -0.286 0.000 1.089 143 S CA -1.036 57.031 58.200 -0.222 0.000 0.961 143 S CB 1.678 64.811 63.200 -0.112 0.000 1.062 143 S HN 0.596 nan 8.310 nan 0.000 0.483 144 I N 1.857 122.208 120.570 -0.365 0.000 2.779 144 I HA 0.283 4.452 4.170 -0.000 0.000 0.285 144 I C 1.202 177.234 176.117 -0.141 0.000 1.134 144 I CA -0.471 60.661 61.300 -0.279 0.000 1.398 144 I CB 0.038 37.875 38.000 -0.271 0.000 1.404 144 I HN 0.703 nan 8.210 nan 0.000 0.587 145 R N 3.445 123.887 120.500 -0.097 0.000 2.485 145 R HA -0.113 4.227 4.340 -0.000 0.000 0.304 145 R C 1.352 177.625 176.300 -0.044 0.000 0.934 145 R CA 0.288 56.353 56.100 -0.057 0.000 1.102 145 R CB -0.152 30.128 30.300 -0.033 0.000 0.906 145 R HN 0.637 nan 8.270 nan 0.000 0.407 146 E N 2.591 122.768 120.200 -0.038 0.000 2.284 146 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 146 E C 0.198 176.789 176.600 -0.016 0.000 1.008 146 E CA 1.580 57.965 56.400 -0.025 0.000 0.829 146 E CB 0.351 30.039 29.700 -0.021 0.000 0.744 146 E HN 0.293 nan 8.360 nan 0.000 0.491 147 K N 0.674 121.064 120.400 -0.016 0.000 2.696 147 K HA 0.178 4.498 4.320 -0.000 0.000 0.169 147 K C 0.315 176.910 176.600 -0.007 0.000 1.126 147 K CA 0.740 57.021 56.287 -0.010 0.000 1.251 147 K CB -0.717 31.778 32.500 -0.008 0.000 1.753 147 K HN 0.055 nan 8.250 nan 0.000 0.480 148 A N 1.942 124.760 122.820 -0.005 0.000 2.666 148 A HA -0.076 4.244 4.320 -0.000 0.000 0.289 148 A C -0.053 177.531 177.584 0.001 0.000 1.478 148 A CA 0.711 52.748 52.037 0.001 0.000 1.079 148 A CB -1.274 17.729 19.000 0.006 0.000 1.015 148 A HN 0.278 nan 8.150 nan 0.000 0.582 149 K N 2.426 122.828 120.400 0.003 0.000 2.316 149 K HA 0.383 4.703 4.320 -0.000 0.000 0.251 149 K C -0.325 176.285 176.600 0.017 0.000 0.934 149 K CA -0.814 55.476 56.287 0.005 0.000 0.802 149 K CB 0.834 33.334 32.500 -0.001 0.000 1.171 149 K HN 0.653 nan 8.250 nan 0.000 0.426 150 K N 1.811 122.229 120.400 0.030 0.000 5.387 150 K HA -0.265 4.055 4.320 -0.000 0.000 0.360 150 K C -1.075 175.543 176.600 0.030 0.000 0.847 150 K CA 0.883 57.193 56.287 0.038 0.000 1.065 150 K CB -0.841 31.680 32.500 0.033 0.000 1.922 150 K HN 0.409 nan 8.250 nan 0.000 0.376 151 Q N 1.310 121.131 119.800 0.036 0.000 2.345 151 Q HA 0.344 4.684 4.340 -0.000 0.000 0.268 151 Q C 1.001 177.023 176.000 0.036 0.000 1.054 151 Q CA 0.122 55.944 55.803 0.030 0.000 0.835 151 Q CB 2.026 30.780 28.738 0.028 0.000 1.339 151 Q HN 0.524 nan 8.270 nan 0.000 0.447 152 S N 2.204 117.921 115.700 0.029 0.000 2.343 152 S HA -0.399 4.071 4.470 -0.000 0.000 0.324 152 S C 1.773 176.395 174.600 0.038 0.000 1.144 152 S CA 2.490 60.708 58.200 0.029 0.000 1.548 152 S CB -0.177 63.038 63.200 0.025 0.000 1.368 152 S HN 0.752 nan 8.310 nan 0.000 0.477 153 R N 0.036 120.562 120.500 0.044 0.000 2.162 153 R HA -0.169 4.171 4.340 -0.000 0.000 0.245 153 R C 2.427 178.766 176.300 0.065 0.000 1.129 153 R CA 2.505 58.638 56.100 0.055 0.000 0.940 153 R CB -1.175 29.164 30.300 0.064 0.000 0.875 153 R HN 0.554 nan 8.270 nan 0.000 0.437 154 V N 0.862 120.820 119.914 0.073 0.000 2.407 154 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 154 V C 2.462 178.605 176.094 0.081 0.000 1.041 154 V CA 1.602 63.959 62.300 0.095 0.000 1.040 154 V CB -0.333 31.558 31.823 0.114 0.000 0.671 154 V HN 0.259 nan 8.190 nan 0.000 0.455 155 K N 0.780 121.217 120.400 0.061 0.000 2.001 155 K HA -0.176 4.144 4.320 -0.000 0.000 0.214 155 K C 2.257 178.874 176.600 0.030 0.000 1.050 155 K CA 2.151 58.465 56.287 0.044 0.000 0.934 155 K CB -1.035 31.485 32.500 0.033 0.000 0.718 155 K HN 0.581 nan 8.250 nan 0.000 0.443 156 A N 0.982 123.819 122.820 0.029 0.000 1.927 156 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 156 A C 2.395 179.989 177.584 0.018 0.000 1.185 156 A CA 2.708 54.758 52.037 0.022 0.000 0.639 156 A CB -0.815 18.201 19.000 0.027 0.000 0.820 156 A HN 0.481 nan 8.150 nan 0.000 0.451 157 A N -0.450 122.389 122.820 0.032 0.000 1.883 157 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 157 A C 2.191 179.756 177.584 -0.031 0.000 1.186 157 A CA 1.671 53.722 52.037 0.022 0.000 0.624 157 A CB -0.655 18.382 19.000 0.062 0.000 0.822 157 A HN 0.501 nan 8.150 nan 0.000 0.444 158 L N -0.710 120.495 121.223 -0.029 0.000 2.131 158 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 158 L C 2.563 179.390 176.870 -0.071 0.000 1.092 158 L CA 1.468 56.259 54.840 -0.081 0.000 0.759 158 L CB -0.447 41.582 42.059 -0.049 0.000 0.903 158 L HN 0.601 nan 8.230 nan 0.000 0.435 159 E N 0.878 121.056 120.200 -0.037 0.000 2.002 159 E HA -0.258 4.092 4.350 -0.000 0.000 0.213 159 E C 2.023 178.596 176.600 -0.044 0.000 1.024 159 E CA 2.162 58.543 56.400 -0.032 0.000 0.876 159 E CB -0.201 29.491 29.700 -0.013 0.000 0.799 159 E HN 0.391 nan 8.360 nan 0.000 0.497 160 L N -0.696 120.507 121.223 -0.033 0.000 2.450 160 L HA -0.002 4.338 4.340 -0.000 0.000 0.224 160 L C 2.268 179.097 176.870 -0.069 0.000 1.149 160 L CA 1.523 56.342 54.840 -0.034 0.000 0.816 160 L CB -1.929 40.125 42.059 -0.009 0.000 0.932 160 L HN 0.147 nan 8.230 nan 0.000 0.449 161 A N 1.160 123.918 122.820 -0.104 0.000 1.908 161 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 161 A C 2.405 179.892 177.584 -0.161 0.000 1.181 161 A CA 1.745 53.676 52.037 -0.176 0.000 0.627 161 A CB -0.518 18.351 19.000 -0.219 0.000 0.818 161 A HN 0.591 nan 8.150 nan 0.000 0.445 162 E N 0.316 120.444 120.200 -0.121 0.000 2.072 162 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 162 E C 1.403 177.955 176.600 -0.081 0.000 0.985 162 E CA 1.289 57.627 56.400 -0.103 0.000 0.801 162 E CB -0.337 29.315 29.700 -0.079 0.000 0.750 162 E HN 0.709 nan 8.360 nan 0.000 0.452 163 Q N 1.018 120.781 119.800 -0.062 0.000 2.945 163 Q HA 0.076 4.416 4.340 -0.000 0.000 0.323 163 Q C -0.393 175.588 176.000 -0.031 0.000 1.188 163 Q CA -0.102 55.677 55.803 -0.040 0.000 0.929 163 Q CB -0.075 28.647 28.738 -0.027 0.000 1.531 163 Q HN 0.032 nan 8.270 nan 0.000 0.444 164 R N -0.626 119.846 120.500 -0.047 0.000 2.752 164 R HA 0.112 4.452 4.340 -0.000 0.000 0.271 164 R C 0.230 176.502 176.300 -0.047 0.000 1.026 164 R CA -0.514 55.569 56.100 -0.028 0.000 0.901 164 R CB 0.989 31.259 30.300 -0.051 0.000 1.243 164 R HN 0.299 nan 8.270 nan 0.000 0.463 165 E N 1.354 121.542 120.200 -0.019 0.000 2.277 165 E HA -0.293 4.057 4.350 -0.000 0.000 0.216 165 E C -0.446 176.100 176.600 -0.091 0.000 1.068 165 E CA 1.625 58.004 56.400 -0.036 0.000 0.866 165 E CB -0.016 29.672 29.700 -0.020 0.000 0.749 165 E HN 0.276 nan 8.360 nan 0.000 0.465 166 K N 0.339 120.655 120.400 -0.141 0.000 6.536 166 K HA -0.127 4.193 4.320 -0.000 0.000 0.703 166 K C -2.504 173.944 176.600 -0.253 0.000 1.892 166 K CA 0.096 56.265 56.287 -0.197 0.000 1.651 166 K CB -0.474 31.934 32.500 -0.154 0.000 1.852 166 K HN 0.029 nan 8.250 nan 0.000 0.324 167 P HA 0.195 nan 4.420 nan 0.000 0.291 167 P C 0.801 177.759 177.300 -0.570 0.000 1.287 167 P CA -0.110 62.593 63.100 -0.662 0.000 0.767 167 P CB 0.437 31.500 31.700 -1.063 0.000 1.290 168 T N -3.270 110.833 114.554 -0.751 0.000 3.254 168 T HA 0.050 4.400 4.350 -0.000 0.000 0.267 168 T C 0.678 175.220 174.700 -0.264 0.000 0.946 168 T CA 0.053 61.954 62.100 -0.330 0.000 0.991 168 T CB -0.541 68.287 68.868 -0.066 0.000 1.205 168 T HN 0.562 nan 8.240 nan 0.000 0.494 169 W N 4.186 125.398 121.300 -0.147 0.000 3.391 169 W HA 0.595 5.255 4.660 -0.000 0.000 0.275 169 W C -0.743 175.609 176.519 -0.279 0.000 1.318 169 W CA -0.860 56.351 57.345 -0.224 0.000 1.665 169 W CB -0.932 28.344 29.460 -0.307 0.000 1.078 169 W HN 0.026 nan 8.180 nan 0.000 0.732 170 L N -1.477 119.545 121.223 -0.335 0.000 2.611 170 L HA 0.426 4.766 4.340 -0.000 0.000 0.260 170 L C -0.949 175.816 176.870 -0.174 0.000 0.924 170 L CA -2.530 52.183 54.840 -0.211 0.000 0.901 170 L CB 0.948 42.891 42.059 -0.193 0.000 1.369 170 L HN -0.013 nan 8.230 nan 0.000 0.415 171 E N 2.008 122.163 120.200 -0.074 0.000 2.001 171 E HA 0.432 4.782 4.350 -0.000 0.000 0.279 171 E C 0.225 176.805 176.600 -0.032 0.000 1.045 171 E CA -0.597 55.767 56.400 -0.060 0.000 0.833 171 E CB 2.196 31.881 29.700 -0.025 0.000 1.077 171 E HN 0.518 nan 8.360 nan 0.000 0.397 172 V N 3.096 122.960 119.914 -0.083 0.000 3.960 172 V HA -0.047 4.073 4.120 -0.000 0.000 0.274 172 V C 0.337 176.422 176.094 -0.015 0.000 0.973 172 V CA 1.338 63.590 62.300 -0.080 0.000 0.981 172 V CB 1.355 33.055 31.823 -0.205 0.000 1.222 172 V HN 0.968 nan 8.190 nan 0.000 0.437 173 D N -3.126 117.270 120.400 -0.008 0.000 5.152 173 D HA 0.534 5.174 4.640 -0.000 0.000 0.297 173 D C -0.025 176.291 176.300 0.027 0.000 1.890 173 D CA 0.823 54.836 54.000 0.023 0.000 0.988 173 D CB 0.143 40.981 40.800 0.063 0.000 2.025 173 D HN 1.099 nan 8.370 nan 0.000 0.629 174 A N -1.189 121.674 122.820 0.070 0.000 3.540 174 A HA 0.178 4.498 4.320 -0.000 0.000 0.196 174 A C 1.949 179.566 177.584 0.055 0.000 1.279 174 A CA 1.180 53.259 52.037 0.070 0.000 1.287 174 A CB -1.859 17.158 19.000 0.028 0.000 0.793 174 A HN 0.917 nan 8.150 nan 0.000 0.406 175 G N -0.091 108.731 108.800 0.036 0.000 2.507 175 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.221 175 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.221 175 G C 1.065 175.982 174.900 0.029 0.000 1.119 175 G CA 1.852 46.967 45.100 0.026 0.000 0.751 175 G HN 0.636 nan 8.290 nan 0.000 0.574 176 K N -1.366 119.058 120.400 0.041 0.000 2.517 176 K HA 0.395 4.715 4.320 -0.000 0.000 0.210 176 K C 0.732 177.359 176.600 0.045 0.000 1.166 176 K CA -0.310 55.997 56.287 0.032 0.000 1.030 176 K CB 0.248 32.762 32.500 0.023 0.000 0.974 176 K HN 0.174 nan 8.250 nan 0.000 0.585 177 M N 1.664 121.323 119.600 0.098 0.000 2.253 177 M HA -0.283 4.196 4.480 -0.000 0.000 0.199 177 M C -0.205 176.175 176.300 0.133 0.000 0.342 177 M CA 1.025 56.446 55.300 0.202 0.000 0.417 177 M CB -1.692 30.995 32.600 0.145 0.000 1.338 177 M HN 0.378 nan 8.290 nan 0.000 0.920 178 E N 0.497 120.779 120.200 0.137 0.000 2.222 178 E HA 0.790 5.140 4.350 -0.000 0.000 0.267 178 E C 0.119 176.856 176.600 0.229 0.000 0.963 178 E CA -0.333 56.128 56.400 0.101 0.000 0.837 178 E CB 2.330 32.058 29.700 0.048 0.000 1.183 178 E HN 0.288 nan 8.360 nan 0.000 0.403 179 G N 0.882 109.811 108.800 0.216 0.000 2.753 179 G HA2 0.408 4.368 3.960 -0.000 0.000 0.297 179 G HA3 0.408 4.368 3.960 -0.000 0.000 0.297 179 G C -1.304 173.701 174.900 0.175 0.000 1.430 179 G CA -0.633 44.608 45.100 0.234 0.000 1.040 179 G HN 0.397 nan 8.290 nan 0.000 0.530 180 T N 1.999 116.633 114.554 0.134 0.000 2.821 180 T HA 0.279 4.629 4.350 -0.000 0.000 0.307 180 T C -0.391 174.419 174.700 0.183 0.000 1.034 180 T CA -0.271 61.916 62.100 0.145 0.000 0.953 180 T CB 0.777 69.703 68.868 0.096 0.000 0.968 180 T HN 0.382 nan 8.240 nan 0.000 0.462 181 F N 3.977 124.000 119.950 0.122 0.000 2.538 181 F HA 0.158 4.685 4.527 -0.000 0.000 0.382 181 F C 1.372 177.259 175.800 0.145 0.000 1.069 181 F CA 0.287 58.389 58.000 0.171 0.000 1.138 181 F CB 0.443 39.544 39.000 0.167 0.000 1.068 181 F HN 0.520 nan 8.300 nan 0.000 0.556 182 K N 4.430 124.803 120.400 -0.046 0.000 2.168 182 K HA 0.126 4.446 4.320 -0.000 0.000 0.201 182 K C -0.252 176.364 176.600 0.028 0.000 1.049 182 K CA 0.481 56.784 56.287 0.027 0.000 0.974 182 K CB 0.384 32.886 32.500 0.002 0.000 0.792 182 K HN 0.739 nan 8.250 nan 0.000 0.463 183 R N -0.471 119.961 120.500 -0.113 0.000 2.692 183 R HA 0.297 4.637 4.340 -0.000 0.000 0.269 183 R C -1.614 174.589 176.300 -0.162 0.000 1.030 183 R CA -0.982 55.099 56.100 -0.032 0.000 0.882 183 R CB 0.485 30.789 30.300 0.006 0.000 1.250 183 R HN -0.217 nan 8.270 nan 0.000 0.465 184 K N 2.562 122.959 120.400 -0.004 0.000 2.382 184 K HA 0.155 4.475 4.320 -0.000 0.000 0.286 184 K C -1.917 174.518 176.600 -0.274 0.000 1.062 184 K CA -1.354 54.897 56.287 -0.060 0.000 1.000 184 K CB 0.236 32.739 32.500 0.005 0.000 0.954 184 K HN 0.445 nan 8.250 nan 0.000 0.470 185 P HA -0.143 nan 4.420 nan 0.000 0.261 185 P C -0.333 176.745 177.300 -0.370 0.000 1.165 185 P CA 0.544 63.169 63.100 -0.791 0.000 0.759 185 P CB 0.554 31.301 31.700 -1.588 0.000 0.772 186 E N 2.296 122.374 120.200 -0.202 0.000 2.345 186 E HA 0.060 4.410 4.350 -0.000 0.000 0.259 186 E C 1.274 177.816 176.600 -0.096 0.000 1.117 186 E CA -0.483 55.852 56.400 -0.109 0.000 0.913 186 E CB 0.761 30.435 29.700 -0.044 0.000 1.057 186 E HN 0.284 nan 8.360 nan 0.000 0.432 187 R N 1.199 121.661 120.500 -0.064 0.000 2.083 187 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 187 R C 2.077 178.370 176.300 -0.011 0.000 1.137 187 R CA 2.390 58.466 56.100 -0.040 0.000 0.951 187 R CB -0.812 29.471 30.300 -0.028 0.000 0.851 187 R HN 0.552 nan 8.270 nan 0.000 0.434 188 S N -0.158 115.540 115.700 -0.002 0.000 2.465 188 S HA -0.148 4.322 4.470 -0.000 0.000 0.241 188 S C 0.329 174.955 174.600 0.043 0.000 1.000 188 S CA 1.136 59.347 58.200 0.018 0.000 0.964 188 S CB -0.448 62.761 63.200 0.015 0.000 0.763 188 S HN 0.618 nan 8.310 nan 0.000 0.512 189 D N 0.750 121.186 120.400 0.060 0.000 3.008 189 D HA 0.503 5.143 4.640 -0.000 0.000 0.312 189 D C -0.349 176.065 176.300 0.189 0.000 1.361 189 D CA -0.776 53.305 54.000 0.135 0.000 0.858 189 D CB -0.102 40.821 40.800 0.204 0.000 1.098 189 D HN 0.501 nan 8.370 nan 0.000 0.482 190 L N -4.157 117.132 121.223 0.111 0.000 2.983 190 L HA 0.777 5.117 4.340 -0.000 0.000 0.249 190 L C -0.672 176.240 176.870 0.071 0.000 0.963 190 L CA -0.459 54.451 54.840 0.118 0.000 1.011 190 L CB 0.873 42.999 42.059 0.111 0.000 1.607 190 L HN -0.005 nan 8.230 nan 0.000 0.447 191 S N 0.904 116.646 115.700 0.070 0.000 3.318 191 S HA 0.932 5.402 4.470 -0.000 0.000 0.286 191 S C -0.481 174.155 174.600 0.059 0.000 1.235 191 S CA 0.608 58.844 58.200 0.059 0.000 1.654 191 S CB -0.316 62.916 63.200 0.052 0.000 1.372 191 S HN 3.065 nan 8.310 nan 0.000 0.328 192 A N 0.778 123.634 122.820 0.060 0.000 3.579 192 A HA 0.245 4.565 4.320 -0.000 0.000 0.147 192 A C -1.455 176.163 177.584 0.057 0.000 1.300 192 A CA 0.642 52.720 52.037 0.068 0.000 1.179 192 A CB -1.442 17.610 19.000 0.087 0.000 0.832 192 A HN 0.821 nan 8.150 nan 0.000 0.399 193 D N 1.423 121.857 120.400 0.056 0.000 2.561 193 D HA 0.374 5.013 4.640 -0.000 0.000 0.232 193 D C 0.307 176.628 176.300 0.035 0.000 1.198 193 D CA 0.719 54.743 54.000 0.041 0.000 0.826 193 D CB -0.264 40.557 40.800 0.035 0.000 0.992 193 D HN 0.716 nan 8.370 nan 0.000 0.490 194 I N -2.391 118.205 120.570 0.043 0.000 2.330 194 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 194 I C 0.175 176.315 176.117 0.038 0.000 1.025 194 I CA -0.755 60.570 61.300 0.043 0.000 1.197 194 I CB 0.838 38.877 38.000 0.066 0.000 1.358 194 I HN -0.257 nan 8.210 nan 0.000 0.467 195 N N 4.713 123.422 118.700 0.015 0.000 2.285 195 N HA 0.144 4.884 4.740 -0.000 0.000 0.262 195 N C 0.116 175.636 175.510 0.017 0.000 1.299 195 N CA 0.034 53.089 53.050 0.008 0.000 0.930 195 N CB 0.981 39.414 38.487 -0.090 0.000 1.157 195 N HN 0.729 nan 8.380 nan 0.000 0.532 196 E N -1.674 118.540 120.200 0.025 0.000 3.027 196 E HA -0.054 4.296 4.350 -0.000 0.000 0.221 196 E C 0.455 177.075 176.600 0.033 0.000 1.070 196 E CA 0.003 56.422 56.400 0.032 0.000 1.705 196 E CB -0.283 29.446 29.700 0.049 0.000 1.998 196 E HN 0.720 nan 8.360 nan 0.000 0.976 197 H N 0.847 119.918 119.070 0.002 0.000 2.606 197 H HA 0.176 4.732 4.556 -0.000 0.000 0.283 197 H C 1.082 176.409 175.328 -0.002 0.000 1.084 197 H CA 0.618 56.669 56.048 0.005 0.000 1.191 197 H CB -0.035 29.729 29.762 0.004 0.000 1.289 197 H HN 0.109 nan 8.280 nan 0.000 0.628 198 L N -0.713 120.338 121.223 -0.287 0.000 2.614 198 L HA 0.121 4.461 4.340 -0.000 0.000 0.185 198 L C 2.311 179.082 176.870 -0.165 0.000 1.098 198 L CA 0.421 55.106 54.840 -0.259 0.000 0.852 198 L CB -0.164 41.727 42.059 -0.279 0.000 1.213 198 L HN 0.404 nan 8.230 nan 0.000 0.491 199 I N -0.138 120.351 120.570 -0.135 0.000 2.252 199 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 199 I C 2.212 178.247 176.117 -0.135 0.000 1.102 199 I CA 1.230 62.435 61.300 -0.159 0.000 1.385 199 I CB 0.213 38.184 38.000 -0.048 0.000 1.064 199 I HN -0.023 nan 8.210 nan 0.000 0.414 200 V N 1.358 121.286 119.914 0.023 0.000 2.295 200 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 200 V C 2.530 178.694 176.094 0.117 0.000 1.049 200 V CA 2.334 64.745 62.300 0.184 0.000 1.024 200 V CB -0.956 30.953 31.823 0.143 0.000 0.648 200 V HN 0.552 nan 8.190 nan 0.000 0.447 201 E N -0.239 119.982 120.200 0.035 0.000 2.171 201 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 201 E C 2.095 178.690 176.600 -0.008 0.000 0.997 201 E CA 1.445 57.860 56.400 0.025 0.000 0.810 201 E CB -0.096 29.602 29.700 -0.004 0.000 0.738 201 E HN 0.435 nan 8.360 nan 0.000 0.467 202 L N 0.397 121.560 121.223 -0.101 0.000 1.948 202 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 202 L C 0.791 177.655 176.870 -0.011 0.000 1.074 202 L CA 1.712 56.473 54.840 -0.131 0.000 0.753 202 L CB -0.674 41.181 42.059 -0.340 0.000 0.888 202 L HN 0.190 nan 8.230 nan 0.000 0.432 203 Y N -0.007 120.207 120.300 -0.143 0.000 2.758 203 Y HA 0.065 4.615 4.550 -0.000 0.000 0.351 203 Y C 1.203 176.980 175.900 -0.205 0.000 1.214 203 Y CA -0.263 57.635 58.100 -0.337 0.000 1.983 203 Y CB -0.312 37.562 38.460 -0.978 0.000 2.062 203 Y HN 0.228 nan 8.280 nan 0.000 0.416 204 S N -0.928 114.822 115.700 0.082 0.000 2.917 204 S HA 0.003 4.473 4.470 -0.000 0.000 0.269 204 S C 0.459 175.101 174.600 0.070 0.000 1.072 204 S CA -0.587 57.670 58.200 0.095 0.000 0.967 204 S CB 0.305 63.571 63.200 0.111 0.000 0.906 204 S HN 0.368 nan 8.310 nan 0.000 0.463 205 K N 0.000 120.439 120.400 0.065 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.319 56.287 0.054 0.000 0.838 205 K CB 0.000 32.536 32.500 0.060 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543