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 3q7h_1_D DATA FIRST_RESID 3 DATA SEQUENCE VLVPXVVEQT SRGERAYDIY SRLLKDRVIF LVGQVEDHXA NLAIAQXLFL DATA SEQUENCE ESENPNKDIN LYINSPGGAV TSAXAIYDTX QFVKPDVRTL CIGQAASAGA DATA SEQUENCE LLLAGGAKGK RHCLPHSSVX IHQVLGGYQG QGTDIQIHAK QTQRVSDQLN DATA SEQUENCE QILAKHTGKD IERVEKDTNR DYFLTPEEAV EYGLIDSIFK ERP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.100 176.094 0.010 0.000 1.182 3 V CA 0.000 62.307 62.300 0.011 0.000 1.235 3 V CB 0.000 31.835 31.823 0.020 0.000 1.184 4 L N 3.938 125.164 121.223 0.005 0.000 2.549 4 L HA 0.899 5.238 4.340 -0.001 0.000 0.259 4 L C -0.290 176.574 176.870 -0.010 0.000 0.934 4 L CA -0.925 53.917 54.840 0.003 0.000 0.865 4 L CB 1.174 43.232 42.059 -0.001 0.000 1.352 4 L HN 1.497 nan 8.230 nan 0.000 0.410 5 V N 3.594 123.505 119.914 -0.004 0.000 2.439 5 V HA 0.448 4.567 4.120 -0.001 0.000 0.271 5 V C -1.101 174.965 176.094 -0.047 0.000 1.040 5 V CA -1.015 61.266 62.300 -0.033 0.000 1.002 5 V CB 0.471 32.297 31.823 0.005 0.000 1.000 5 V HN 1.004 nan 8.190 nan 0.000 0.477 9 V N 2.237 122.205 119.914 0.089 0.000 2.409 9 V HA 0.610 4.729 4.120 -0.001 0.000 0.291 9 V C -0.356 175.802 176.094 0.106 0.000 1.020 9 V CA -0.514 61.841 62.300 0.091 0.000 0.848 9 V CB 1.677 33.525 31.823 0.041 0.000 0.990 9 V HN 0.850 nan 8.190 nan 0.000 0.430 10 E N 2.645 122.941 120.200 0.160 0.000 2.222 10 E HA 0.357 4.706 4.350 -0.001 0.000 0.267 10 E C -0.704 175.955 176.600 0.099 0.000 0.963 10 E CA -0.733 55.750 56.400 0.139 0.000 0.837 10 E CB 2.388 32.209 29.700 0.203 0.000 1.183 10 E HN 0.619 nan 8.360 nan 0.000 0.403 11 Q N 1.440 121.282 119.800 0.070 0.000 2.566 11 Q HA 0.192 4.531 4.340 -0.001 0.000 0.221 11 Q C -0.713 175.319 176.000 0.053 0.000 1.195 11 Q CA -0.011 55.822 55.803 0.050 0.000 0.967 11 Q CB 0.350 29.108 28.738 0.034 0.000 1.337 11 Q HN 0.348 nan 8.270 nan 0.000 0.553 12 T N 0.104 114.694 114.554 0.059 0.000 2.862 12 T HA 0.118 4.467 4.350 -0.001 0.000 0.276 12 T C 1.341 176.065 174.700 0.039 0.000 0.974 12 T CA -0.496 61.640 62.100 0.060 0.000 0.966 12 T CB 1.352 70.265 68.868 0.076 0.000 1.072 12 T HN 0.506 nan 8.240 nan 0.000 0.538 13 S N 1.073 116.795 115.700 0.037 0.000 2.370 13 S HA -0.146 4.323 4.470 -0.001 0.000 0.226 13 S C 2.386 176.998 174.600 0.021 0.000 1.033 13 S CA 1.624 59.840 58.200 0.027 0.000 1.011 13 S CB -0.339 62.877 63.200 0.027 0.000 0.852 13 S HN 0.741 nan 8.310 nan 0.000 0.457 14 R N 1.243 121.755 120.500 0.020 0.000 2.317 14 R HA 0.566 4.906 4.340 -0.001 0.000 0.208 14 R C 0.901 177.207 176.300 0.010 0.000 0.914 14 R CA 0.754 56.862 56.100 0.013 0.000 1.060 14 R CB -0.931 29.375 30.300 0.011 0.000 1.015 14 R HN 0.677 nan 8.270 nan 0.000 0.498 15 G N -0.489 108.319 108.800 0.014 0.000 2.320 15 G HA2 0.103 4.062 3.960 -0.001 0.000 0.274 15 G HA3 0.103 4.062 3.960 -0.001 0.000 0.274 15 G C -1.560 173.350 174.900 0.016 0.000 1.324 15 G CA -0.288 44.819 45.100 0.011 0.000 0.957 15 G HN 0.615 nan 8.290 nan 0.000 0.481 16 E N -0.540 119.666 120.200 0.011 0.000 2.227 16 E HA 0.717 5.067 4.350 -0.001 0.000 0.282 16 E C 0.076 176.670 176.600 -0.010 0.000 1.015 16 E CA -0.312 56.098 56.400 0.016 0.000 0.823 16 E CB 1.341 31.051 29.700 0.017 0.000 1.081 16 E HN 1.028 nan 8.360 nan 0.000 0.396 17 R N 1.616 122.105 120.500 -0.018 0.000 2.740 17 R HA 0.728 5.067 4.340 -0.001 0.000 0.282 17 R C -0.431 175.770 176.300 -0.165 0.000 0.969 17 R CA -0.250 55.776 56.100 -0.124 0.000 0.918 17 R CB 1.449 31.620 30.300 -0.216 0.000 1.175 17 R HN 0.832 nan 8.270 nan 0.000 0.464 18 A N 0.499 123.188 122.820 -0.219 0.000 2.271 18 A HA 0.863 5.182 4.320 -0.001 0.000 0.288 18 A C -1.092 176.280 177.584 -0.354 0.000 1.094 18 A CA -0.279 51.667 52.037 -0.153 0.000 0.828 18 A CB 0.572 19.520 19.000 -0.086 0.000 1.091 18 A HN 0.868 nan 8.150 nan 0.000 0.493 19 Y N -0.202 120.092 120.300 -0.009 0.000 2.519 19 Y HA 0.284 4.834 4.550 -0.001 0.000 0.336 19 Y C -0.187 175.702 175.900 -0.018 0.000 1.089 19 Y CA -1.054 57.040 58.100 -0.009 0.000 1.025 19 Y CB 1.657 40.115 38.460 -0.003 0.000 1.318 19 Y HN 0.842 nan 8.280 nan 0.000 0.452 20 D N 1.372 121.859 120.400 0.145 0.000 2.360 20 D HA 0.011 4.651 4.640 -0.001 0.000 0.242 20 D C 1.105 177.426 176.300 0.035 0.000 1.184 20 D CA -0.239 53.801 54.000 0.068 0.000 0.930 20 D CB 1.358 42.198 40.800 0.068 0.000 1.161 20 D HN 0.543 nan 8.370 nan 0.000 0.447 21 I N 0.536 121.044 120.570 -0.103 0.000 2.163 21 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 21 I C 1.867 177.866 176.117 -0.197 0.000 1.085 21 I CA 1.407 62.581 61.300 -0.210 0.000 1.347 21 I CB -0.524 37.248 38.000 -0.381 0.000 1.044 21 I HN 0.385 nan 8.210 nan 0.000 0.408 22 Y N -0.310 119.948 120.300 -0.069 0.000 2.207 22 Y HA -0.220 4.329 4.550 -0.001 0.000 0.287 22 Y C 3.010 178.919 175.900 0.015 0.000 1.156 22 Y CA 1.682 59.749 58.100 -0.055 0.000 1.182 22 Y CB -1.348 37.080 38.460 -0.054 0.000 0.979 22 Y HN 0.212 nan 8.280 nan 0.000 0.521 23 S N -0.436 115.375 115.700 0.185 0.000 2.402 23 S HA -0.181 4.289 4.470 -0.001 0.000 0.229 23 S C 2.233 176.869 174.600 0.060 0.000 1.021 23 S CA 1.209 59.513 58.200 0.173 0.000 0.974 23 S CB -0.139 63.209 63.200 0.247 0.000 0.800 23 S HN 0.379 nan 8.310 nan 0.000 0.484 24 R N 1.296 121.767 120.500 -0.048 0.000 2.073 24 R HA 0.191 4.530 4.340 -0.001 0.000 0.229 24 R C 2.045 178.254 176.300 -0.152 0.000 1.120 24 R CA 1.471 57.398 56.100 -0.289 0.000 0.967 24 R CB -0.982 29.191 30.300 -0.211 0.000 0.862 24 R HN 0.459 nan 8.270 nan 0.000 0.436 25 L N 0.337 121.542 121.223 -0.030 0.000 2.191 25 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 25 L C 2.036 178.935 176.870 0.048 0.000 1.103 25 L CA 0.393 55.254 54.840 0.035 0.000 0.769 25 L CB -0.486 41.664 42.059 0.152 0.000 0.908 25 L HN 0.214 nan 8.230 nan 0.000 0.438 26 L N 0.307 121.577 121.223 0.078 0.000 2.127 26 L HA -0.235 4.104 4.340 -0.001 0.000 0.211 26 L C 2.421 179.346 176.870 0.091 0.000 1.089 26 L CA 1.753 56.663 54.840 0.117 0.000 0.757 26 L CB -0.559 41.600 42.059 0.168 0.000 0.899 26 L HN 0.124 nan 8.230 nan 0.000 0.434 27 K N -0.933 119.470 120.400 0.005 0.000 2.362 27 K HA -0.114 4.205 4.320 -0.001 0.000 0.200 27 K C 0.473 177.058 176.600 -0.025 0.000 1.046 27 K CA 1.111 57.383 56.287 -0.025 0.000 0.952 27 K CB 0.088 32.485 32.500 -0.170 0.000 0.753 27 K HN 0.351 nan 8.250 nan 0.000 0.466 28 D N 0.097 120.482 120.400 -0.025 0.000 2.368 28 D HA 0.082 4.722 4.640 -0.001 0.000 0.218 28 D C -0.418 175.864 176.300 -0.029 0.000 1.112 28 D CA 0.048 54.032 54.000 -0.027 0.000 0.834 28 D CB 0.474 41.258 40.800 -0.027 0.000 0.953 28 D HN 0.081 nan 8.370 nan 0.000 0.505 29 R N -0.763 119.729 120.500 -0.015 0.000 3.656 29 R HA -0.114 4.225 4.340 -0.001 0.000 0.297 29 R C -0.695 175.570 176.300 -0.059 0.000 1.166 29 R CA 0.144 56.231 56.100 -0.022 0.000 0.799 29 R CB -2.290 27.991 30.300 -0.032 0.000 1.285 29 R HN 0.030 nan 8.270 nan 0.000 0.477 30 V N 2.094 121.962 119.914 -0.077 0.000 2.398 30 V HA 0.495 4.615 4.120 -0.001 0.000 0.286 30 V C 0.579 176.631 176.094 -0.070 0.000 1.026 30 V CA -0.408 61.769 62.300 -0.205 0.000 0.868 30 V CB 1.811 33.447 31.823 -0.312 0.000 0.982 30 V HN 0.139 nan 8.190 nan 0.000 0.443 31 I N 4.680 125.171 120.570 -0.131 0.000 2.433 31 I HA 0.455 4.624 4.170 -0.001 0.000 0.292 31 I C -0.888 175.187 176.117 -0.070 0.000 1.001 31 I CA -0.368 60.934 61.300 0.002 0.000 1.119 31 I CB 1.905 39.912 38.000 0.013 0.000 1.289 31 I HN 0.402 nan 8.210 nan 0.000 0.438 32 F N 6.167 126.102 119.950 -0.024 0.000 2.405 32 F HA 0.384 4.910 4.527 -0.000 0.000 0.355 32 F C -0.119 175.655 175.800 -0.043 0.000 1.121 32 F CA -0.480 57.520 58.000 -0.001 0.000 1.112 32 F CB 1.326 40.302 39.000 -0.041 0.000 1.126 32 F HN 0.271 nan 8.300 nan 0.000 0.481 33 L N 7.236 128.516 121.223 0.096 0.000 2.313 33 L HA 0.643 4.983 4.340 -0.001 0.000 0.273 33 L C -0.797 176.128 176.870 0.093 0.000 1.028 33 L CA -0.420 54.461 54.840 0.067 0.000 0.871 33 L CB 0.530 42.612 42.059 0.038 0.000 1.242 33 L HN 0.403 nan 8.230 nan 0.000 0.434 34 V N 2.158 122.126 119.914 0.091 0.000 3.040 34 V HA 1.084 5.203 4.120 -0.001 0.000 0.312 34 V C 0.330 176.466 176.094 0.069 0.000 1.115 34 V CA 0.043 62.406 62.300 0.105 0.000 0.998 34 V CB 1.048 32.968 31.823 0.162 0.000 1.042 34 V HN 1.081 nan 8.190 nan 0.000 0.433 35 G N 1.427 110.269 108.800 0.070 0.000 2.632 35 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.224 35 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.224 35 G C -0.524 174.406 174.900 0.049 0.000 1.341 35 G CA -0.008 45.127 45.100 0.057 0.000 0.880 35 G HN 1.164 nan 8.290 nan 0.000 0.566 36 Q N -0.278 119.549 119.800 0.045 0.000 2.313 36 Q HA 0.370 4.709 4.340 -0.001 0.000 0.266 36 Q C 0.695 176.720 176.000 0.042 0.000 0.989 36 Q CA -0.198 55.630 55.803 0.042 0.000 0.890 36 Q CB 1.345 30.107 28.738 0.040 0.000 1.200 36 Q HN 0.635 nan 8.270 nan 0.000 0.396 37 V N 4.440 124.376 119.914 0.036 0.000 2.446 37 V HA -0.019 4.100 4.120 -0.001 0.000 0.276 37 V C 0.272 176.390 176.094 0.039 0.000 1.030 37 V CA 0.312 62.633 62.300 0.034 0.000 1.033 37 V CB -0.066 31.772 31.823 0.026 0.000 0.993 37 V HN 0.768 nan 8.190 nan 0.000 0.477 38 E N 2.412 122.640 120.200 0.046 0.000 2.456 38 E HA 0.414 4.764 4.350 -0.001 0.000 0.278 38 E C -0.050 176.585 176.600 0.059 0.000 1.034 38 E CA -0.808 55.623 56.400 0.051 0.000 0.846 38 E CB 0.435 30.168 29.700 0.055 0.000 1.460 38 E HN 0.126 nan 8.360 nan 0.000 0.463 39 D N -0.508 119.929 120.400 0.063 0.000 2.123 39 D HA -0.104 4.535 4.640 -0.001 0.000 0.196 39 D C 0.460 176.798 176.300 0.064 0.000 0.992 39 D CA 1.657 55.691 54.000 0.057 0.000 0.833 39 D CB -0.502 40.332 40.800 0.055 0.000 0.954 39 D HN 0.565 nan 8.370 nan 0.000 0.455 43 N N 0.823 119.487 118.700 -0.061 0.000 2.188 43 N HA -0.013 4.726 4.740 -0.001 0.000 0.184 43 N C 1.713 177.172 175.510 -0.086 0.000 1.018 43 N CA 1.418 54.426 53.050 -0.069 0.000 0.858 43 N CB -0.326 38.114 38.487 -0.078 0.000 0.989 43 N HN 0.556 nan 8.380 nan 0.000 0.426 44 L N 0.899 122.038 121.223 -0.140 0.000 2.042 44 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 44 L C 2.444 179.286 176.870 -0.046 0.000 1.076 44 L CA 1.217 55.989 54.840 -0.114 0.000 0.749 44 L CB -0.455 41.514 42.059 -0.151 0.000 0.893 44 L HN 0.123 nan 8.230 nan 0.000 0.432 45 A N 0.177 122.978 122.820 -0.033 0.000 1.902 45 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 45 A C 2.169 179.764 177.584 0.018 0.000 1.181 45 A CA 1.463 53.500 52.037 -0.000 0.000 0.623 45 A CB -0.626 18.377 19.000 0.004 0.000 0.818 45 A HN 0.368 nan 8.150 nan 0.000 0.443 46 I N -0.196 120.382 120.570 0.012 0.000 2.226 46 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 46 I C 2.970 179.116 176.117 0.048 0.000 1.100 46 I CA 1.017 62.334 61.300 0.029 0.000 1.374 46 I CB -0.429 37.580 38.000 0.016 0.000 1.057 46 I HN 0.355 nan 8.210 nan 0.000 0.413 47 A N 0.146 122.984 122.820 0.031 0.000 1.908 47 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 47 A C 1.598 179.243 177.584 0.101 0.000 1.181 47 A CA 1.150 53.217 52.037 0.051 0.000 0.627 47 A CB -0.600 18.406 19.000 0.010 0.000 0.818 47 A HN 0.440 nan 8.150 nan 0.000 0.445 51 F N 2.129 122.095 119.950 0.025 0.000 2.095 51 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 51 F C 2.024 177.834 175.800 0.017 0.000 1.104 51 F CA 2.049 60.062 58.000 0.023 0.000 1.232 51 F CB -0.140 38.876 39.000 0.026 0.000 0.987 51 F HN -0.073 nan 8.300 nan 0.000 0.475 52 L N 0.125 121.222 121.223 -0.210 0.000 2.083 52 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 52 L C 2.562 179.289 176.870 -0.238 0.000 1.083 52 L CA 1.889 56.546 54.840 -0.304 0.000 0.752 52 L CB -0.864 41.146 42.059 -0.082 0.000 0.899 52 L HN 0.307 nan 8.230 nan 0.000 0.433 53 E N -0.172 119.947 120.200 -0.136 0.000 2.077 53 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 53 E C 2.316 178.838 176.600 -0.131 0.000 0.989 53 E CA 1.562 57.896 56.400 -0.110 0.000 0.800 53 E CB 0.036 29.694 29.700 -0.070 0.000 0.746 53 E HN 0.322 nan 8.360 nan 0.000 0.452 54 S N 0.072 115.686 115.700 -0.143 0.000 2.382 54 S HA -0.161 4.309 4.470 -0.001 0.000 0.228 54 S C 1.780 176.274 174.600 -0.177 0.000 1.027 54 S CA 1.222 59.348 58.200 -0.123 0.000 0.991 54 S CB -0.222 62.938 63.200 -0.066 0.000 0.823 54 S HN 0.282 nan 8.310 nan 0.000 0.469 55 E N 1.125 121.134 120.200 -0.319 0.000 2.072 55 E HA 0.030 4.379 4.350 -0.001 0.000 0.191 55 E C 0.522 177.023 176.600 -0.165 0.000 0.985 55 E CA 0.693 56.927 56.400 -0.277 0.000 0.801 55 E CB -0.248 29.195 29.700 -0.428 0.000 0.750 55 E HN 0.479 nan 8.360 nan 0.000 0.452 56 N N -0.711 117.894 118.700 -0.157 0.000 2.599 56 N HA 0.120 4.860 4.740 -0.001 0.000 0.283 56 N C -2.569 172.884 175.510 -0.096 0.000 1.160 56 N CA -1.464 51.523 53.050 -0.105 0.000 0.869 56 N CB 1.668 40.101 38.487 -0.090 0.000 1.448 56 N HN -0.303 nan 8.380 nan 0.000 0.535 57 P HA 0.114 nan 4.420 nan 0.000 0.230 57 P C 0.377 177.636 177.300 -0.068 0.000 1.158 57 P CA 0.813 63.864 63.100 -0.081 0.000 0.769 57 P CB 0.457 32.111 31.700 -0.077 0.000 0.807 58 N N -1.262 117.403 118.700 -0.057 0.000 2.294 58 N HA 0.059 4.798 4.740 -0.001 0.000 0.186 58 N C 0.407 175.895 175.510 -0.037 0.000 1.107 58 N CA 0.218 53.242 53.050 -0.045 0.000 0.884 58 N CB 0.504 38.968 38.487 -0.038 0.000 1.030 58 N HN 0.220 nan 8.380 nan 0.000 0.482 59 K N 1.762 122.137 120.400 -0.041 0.000 2.218 59 K HA 0.133 4.452 4.320 -0.001 0.000 0.276 59 K C -0.576 176.007 176.600 -0.028 0.000 1.022 59 K CA -0.532 55.736 56.287 -0.032 0.000 0.946 59 K CB 0.891 33.369 32.500 -0.037 0.000 1.000 59 K HN -0.062 nan 8.250 nan 0.000 0.468 60 D N 1.791 122.183 120.400 -0.012 0.000 2.478 60 D HA 0.003 4.642 4.640 -0.001 0.000 0.234 60 D C 0.100 176.396 176.300 -0.008 0.000 1.154 60 D CA 0.536 54.535 54.000 -0.001 0.000 0.874 60 D CB 0.473 41.286 40.800 0.022 0.000 1.198 60 D HN 0.256 nan 8.370 nan 0.000 0.455 61 I N 2.089 122.657 120.570 -0.004 0.000 2.460 61 I HA 0.192 4.362 4.170 -0.001 0.000 0.298 61 I C 0.165 176.287 176.117 0.008 0.000 0.989 61 I CA -0.699 60.596 61.300 -0.008 0.000 1.173 61 I CB 1.096 39.091 38.000 -0.009 0.000 1.338 61 I HN 0.074 nan 8.210 nan 0.000 0.456 62 N N 6.204 124.893 118.700 -0.018 0.000 2.443 62 N HA 0.359 5.098 4.740 -0.001 0.000 0.269 62 N C -1.366 174.109 175.510 -0.059 0.000 0.985 62 N CA -0.548 52.500 53.050 -0.003 0.000 0.921 62 N CB 2.590 41.043 38.487 -0.056 0.000 1.195 62 N HN 0.261 nan 8.380 nan 0.000 0.492 63 L N 4.233 125.494 121.223 0.064 0.000 2.276 63 L HA 0.400 4.739 4.340 -0.001 0.000 0.286 63 L C -1.380 175.609 176.870 0.197 0.000 1.024 63 L CA -0.570 54.298 54.840 0.047 0.000 0.826 63 L CB 0.108 42.189 42.059 0.036 0.000 1.211 63 L HN 0.338 nan 8.230 nan 0.000 0.422 64 Y N 5.977 126.124 120.300 -0.255 0.000 2.341 64 Y HA 0.475 5.024 4.550 -0.001 0.000 0.340 64 Y C 0.154 175.918 175.900 -0.227 0.000 0.997 64 Y CA -1.214 56.688 58.100 -0.330 0.000 1.149 64 Y CB 0.973 38.991 38.460 -0.736 0.000 1.171 64 Y HN 0.393 nan 8.280 nan 0.000 0.494 65 I N 4.040 124.618 120.570 0.013 0.000 2.378 65 I HA 0.279 4.448 4.170 -0.001 0.000 0.291 65 I C -0.082 176.059 176.117 0.040 0.000 0.992 65 I CA -0.574 60.741 61.300 0.025 0.000 1.154 65 I CB 1.360 39.366 38.000 0.010 0.000 1.315 65 I HN 0.454 nan 8.210 nan 0.000 0.448 66 N N 4.168 122.914 118.700 0.078 0.000 2.750 66 N HA 0.189 4.928 4.740 -0.001 0.000 0.253 66 N C -1.483 174.072 175.510 0.076 0.000 1.408 66 N CA -0.057 53.045 53.050 0.087 0.000 0.780 66 N CB 1.283 39.852 38.487 0.137 0.000 1.191 66 N HN 0.510 nan 8.380 nan 0.000 0.511 67 S N 2.154 117.884 115.700 0.050 0.000 2.605 67 S HA 0.575 5.044 4.470 -0.001 0.000 0.308 67 S C -2.127 172.493 174.600 0.034 0.000 1.113 67 S CA -1.373 56.852 58.200 0.042 0.000 1.049 67 S CB 1.411 64.629 63.200 0.029 0.000 1.001 67 S HN 0.289 nan 8.310 nan 0.000 0.480 68 P HA 0.321 nan 4.420 nan 0.000 0.255 68 P C 0.564 177.890 177.300 0.042 0.000 1.248 68 P CA 0.276 63.405 63.100 0.049 0.000 0.807 68 P CB 0.254 31.989 31.700 0.059 0.000 1.150 69 G N -2.009 106.811 108.800 0.034 0.000 2.340 69 G HA2 0.516 4.475 3.960 -0.001 0.000 0.299 69 G HA3 0.516 4.475 3.960 -0.001 0.000 0.299 69 G C -0.924 173.997 174.900 0.036 0.000 1.291 69 G CA 0.030 45.154 45.100 0.039 0.000 0.841 69 G HN 0.309 nan 8.290 nan 0.000 0.500 70 G N -1.943 106.885 108.800 0.048 0.000 2.371 70 G HA2 0.563 4.522 3.960 -0.001 0.000 0.663 70 G HA3 0.563 4.522 3.960 -0.001 0.000 0.663 70 G C -0.296 174.633 174.900 0.049 0.000 1.311 70 G CA 0.465 45.591 45.100 0.043 0.000 0.985 70 G HN 2.270 nan 8.290 nan 0.000 0.566 71 A N -0.648 122.198 122.820 0.043 0.000 2.301 71 A HA 0.748 5.067 4.320 -0.001 0.000 0.312 71 A C 1.439 179.044 177.584 0.034 0.000 1.182 71 A CA 0.355 52.420 52.037 0.047 0.000 0.826 71 A CB 1.568 20.594 19.000 0.043 0.000 1.134 71 A HN 1.754 nan 8.150 nan 0.000 0.501 72 V N 2.399 122.334 119.914 0.035 0.000 2.392 72 V HA -0.238 3.881 4.120 -0.001 0.000 0.249 72 V C 2.871 178.973 176.094 0.014 0.000 1.059 72 V CA 2.870 65.178 62.300 0.013 0.000 1.051 72 V CB -1.074 30.753 31.823 0.007 0.000 0.658 72 V HN 1.110 nan 8.190 nan 0.000 0.455 73 T N -2.968 111.600 114.554 0.024 0.000 2.849 73 T HA -0.198 4.151 4.350 -0.001 0.000 0.270 73 T C 1.916 176.633 174.700 0.028 0.000 1.066 73 T CA 1.833 63.948 62.100 0.025 0.000 1.130 73 T CB -0.404 68.483 68.868 0.031 0.000 0.864 73 T HN 0.422 nan 8.240 nan 0.000 0.481 74 S N 1.603 117.321 115.700 0.030 0.000 2.377 74 S HA 0.429 4.898 4.470 -0.001 0.000 0.223 74 S C 1.643 176.263 174.600 0.033 0.000 1.030 74 S CA 0.305 58.524 58.200 0.031 0.000 0.970 74 S CB -0.583 62.638 63.200 0.033 0.000 0.830 74 S HN 0.906 nan 8.310 nan 0.000 0.473 78 I N -0.307 120.300 120.570 0.061 0.000 2.179 78 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 78 I C 2.393 178.549 176.117 0.064 0.000 1.088 78 I CA 2.255 63.587 61.300 0.053 0.000 1.357 78 I CB -0.521 37.510 38.000 0.050 0.000 1.051 78 I HN 0.585 nan 8.210 nan 0.000 0.409 79 Y N 2.208 122.505 120.300 -0.004 0.000 2.114 79 Y HA -0.352 4.198 4.550 -0.001 0.000 0.282 79 Y C 2.172 178.086 175.900 0.023 0.000 1.165 79 Y CA 2.047 60.144 58.100 -0.005 0.000 1.148 79 Y CB -0.371 38.080 38.460 -0.016 0.000 0.972 79 Y HN 0.169 nan 8.280 nan 0.000 0.504 80 D N -0.386 120.023 120.400 0.014 0.000 2.178 80 D HA -0.068 4.572 4.640 -0.001 0.000 0.202 80 D C 0.986 177.255 176.300 -0.052 0.000 0.974 80 D CA 1.250 55.221 54.000 -0.049 0.000 0.841 80 D CB -0.408 40.419 40.800 0.045 0.000 0.953 80 D HN 0.304 nan 8.370 nan 0.000 0.478 84 F N 3.701 123.595 119.950 -0.093 0.000 2.149 84 F HA 0.072 4.599 4.527 -0.001 0.000 0.294 84 F C 1.198 176.973 175.800 -0.042 0.000 1.095 84 F CA 0.835 58.803 58.000 -0.053 0.000 1.276 84 F CB 0.268 39.243 39.000 -0.041 0.000 1.023 84 F HN -0.131 nan 8.300 nan 0.000 0.480 85 V N 0.366 120.246 119.914 -0.056 0.000 2.843 85 V HA 0.045 4.165 4.120 -0.001 0.000 0.305 85 V C 1.442 177.438 176.094 -0.162 0.000 1.065 85 V CA -0.481 61.719 62.300 -0.167 0.000 1.116 85 V CB 0.942 32.744 31.823 -0.035 0.000 0.968 85 V HN 0.430 nan 8.190 nan 0.000 0.487 86 K N 2.604 122.898 120.400 -0.177 0.000 2.057 86 K HA 0.075 4.395 4.320 -0.001 0.000 0.206 86 K C -1.288 175.262 176.600 -0.083 0.000 1.050 86 K CA 0.447 56.654 56.287 -0.134 0.000 0.935 86 K CB -1.024 31.398 32.500 -0.131 0.000 0.715 86 K HN 0.719 nan 8.250 nan 0.000 0.439 87 P HA -0.025 nan 4.420 nan 0.000 0.266 87 P C -1.101 176.180 177.300 -0.033 0.000 1.195 87 P CA 0.157 63.229 63.100 -0.047 0.000 0.768 87 P CB 0.411 32.084 31.700 -0.046 0.000 0.838 88 D N 1.314 121.703 120.400 -0.018 0.000 2.493 88 D HA 0.033 4.673 4.640 -0.001 0.000 0.240 88 D C -0.210 176.092 176.300 0.003 0.000 1.142 88 D CA 0.480 54.478 54.000 -0.003 0.000 0.872 88 D CB 0.259 41.066 40.800 0.011 0.000 1.173 88 D HN -0.054 nan 8.370 nan 0.000 0.467 89 V N 4.445 124.362 119.914 0.004 0.000 2.288 89 V HA 0.172 4.292 4.120 -0.001 0.000 0.266 89 V C 0.699 176.810 176.094 0.029 0.000 1.048 89 V CA -0.699 61.607 62.300 0.010 0.000 0.842 89 V CB 0.608 32.427 31.823 -0.006 0.000 1.064 89 V HN 0.369 nan 8.190 nan 0.000 0.472 90 R N 3.582 124.119 120.500 0.060 0.000 2.491 90 R HA 0.373 4.713 4.340 -0.001 0.000 0.283 90 R C 0.094 176.458 176.300 0.108 0.000 1.072 90 R CA 0.032 56.194 56.100 0.102 0.000 1.048 90 R CB 0.774 31.175 30.300 0.167 0.000 0.983 90 R HN 0.767 nan 8.270 nan 0.000 0.450 91 T N 2.453 117.053 114.554 0.076 0.000 2.829 91 T HA 0.512 4.862 4.350 -0.001 0.000 0.280 91 T C -0.824 173.913 174.700 0.061 0.000 0.999 91 T CA -1.001 61.135 62.100 0.060 0.000 0.983 91 T CB 1.630 70.496 68.868 -0.005 0.000 0.968 91 T HN 0.396 nan 8.240 nan 0.000 0.446 92 L N 2.973 124.226 121.223 0.049 0.000 2.439 92 L HA 0.614 4.953 4.340 -0.001 0.000 0.270 92 L C -0.599 176.204 176.870 -0.112 0.000 0.972 92 L CA -0.854 53.951 54.840 -0.057 0.000 0.836 92 L CB 1.421 43.353 42.059 -0.211 0.000 1.255 92 L HN 1.096 nan 8.230 nan 0.000 0.404 93 C N 6.618 125.862 119.300 -0.094 0.000 2.322 93 C HA 0.351 4.811 4.460 -0.001 0.000 0.343 93 C C 1.961 176.905 174.990 -0.077 0.000 1.190 93 C CA -0.561 58.415 59.018 -0.070 0.000 1.704 93 C CB -1.501 26.210 27.740 -0.050 0.000 2.293 93 C HN 0.901 nan 8.230 nan 0.000 0.523 94 I N 3.902 124.425 120.570 -0.079 0.000 2.353 94 I HA 0.233 4.403 4.170 -0.001 0.000 0.248 94 I C 1.483 177.613 176.117 0.021 0.000 1.119 94 I CA 2.011 63.287 61.300 -0.041 0.000 1.417 94 I CB -0.404 37.582 38.000 -0.023 0.000 1.078 94 I HN 0.658 nan 8.210 nan 0.000 0.421 95 G N -0.172 108.650 108.800 0.036 0.000 2.553 95 G HA2 0.320 4.280 3.960 -0.001 0.000 0.190 95 G HA3 0.320 4.280 3.960 -0.001 0.000 0.190 95 G C 0.061 174.989 174.900 0.047 0.000 1.217 95 G CA -0.129 45.003 45.100 0.053 0.000 0.654 95 G HN 0.331 nan 8.290 nan 0.000 0.727 96 Q N -0.209 119.619 119.800 0.047 0.000 2.375 96 Q HA 0.700 5.039 4.340 -0.001 0.000 0.271 96 Q C -1.350 174.664 176.000 0.024 0.000 1.074 96 Q CA -0.713 55.117 55.803 0.045 0.000 0.808 96 Q CB 2.679 31.452 28.738 0.058 0.000 1.327 96 Q HN 0.431 nan 8.270 nan 0.000 0.441 97 A N 1.406 124.230 122.820 0.007 0.000 2.605 97 A HA 0.745 5.064 4.320 -0.001 0.000 0.293 97 A C -0.698 176.852 177.584 -0.057 0.000 1.216 97 A CA -0.340 51.683 52.037 -0.024 0.000 0.742 97 A CB 0.560 19.538 19.000 -0.037 0.000 1.170 97 A HN 0.742 nan 8.150 nan 0.000 0.443 98 A N 1.041 123.824 122.820 -0.062 0.000 2.275 98 A HA 0.642 4.962 4.320 -0.001 0.000 0.282 98 A C 1.737 179.205 177.584 -0.194 0.000 1.275 98 A CA 0.543 52.505 52.037 -0.126 0.000 0.842 98 A CB -0.082 18.875 19.000 -0.071 0.000 1.280 98 A HN 1.146 nan 8.150 nan 0.000 0.508 99 S N -1.271 114.223 115.700 -0.343 0.000 2.359 99 S HA -0.132 4.338 4.470 -0.001 0.000 0.224 99 S C 2.078 176.551 174.600 -0.212 0.000 1.035 99 S CA 1.975 59.935 58.200 -0.399 0.000 1.018 99 S CB -0.646 62.050 63.200 -0.840 0.000 0.876 99 S HN 1.070 nan 8.310 nan 0.000 0.448 100 A N 0.666 123.405 122.820 -0.136 0.000 1.933 100 A HA 0.095 4.415 4.320 -0.001 0.000 0.218 100 A C 2.300 179.852 177.584 -0.054 0.000 1.175 100 A CA 1.839 53.836 52.037 -0.068 0.000 0.628 100 A CB -1.479 17.506 19.000 -0.024 0.000 0.814 100 A HN 0.604 nan 8.150 nan 0.000 0.444 101 G N -0.587 108.180 108.800 -0.055 0.000 2.402 101 G HA2 0.045 4.004 3.960 -0.001 0.000 0.216 101 G HA3 0.045 4.004 3.960 -0.001 0.000 0.216 101 G C 1.752 176.619 174.900 -0.054 0.000 1.162 101 G CA 1.330 46.408 45.100 -0.037 0.000 0.777 101 G HN 0.779 nan 8.290 nan 0.000 0.539 102 A N 0.671 123.439 122.820 -0.087 0.000 1.908 102 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 102 A C 2.366 179.896 177.584 -0.089 0.000 1.181 102 A CA 1.779 53.759 52.037 -0.095 0.000 0.627 102 A CB -0.476 18.444 19.000 -0.134 0.000 0.818 102 A HN 0.561 nan 8.150 nan 0.000 0.445 103 L N -0.252 120.912 121.223 -0.098 0.000 2.042 103 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 103 L C 2.172 179.005 176.870 -0.062 0.000 1.076 103 L CA 1.870 56.646 54.840 -0.108 0.000 0.749 103 L CB -0.415 41.570 42.059 -0.124 0.000 0.893 103 L HN 0.399 nan 8.230 nan 0.000 0.432 104 L N -1.494 119.719 121.223 -0.017 0.000 2.109 104 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 104 L C 2.458 179.320 176.870 -0.013 0.000 1.086 104 L CA 0.633 55.489 54.840 0.026 0.000 0.760 104 L CB -0.776 41.300 42.059 0.028 0.000 0.910 104 L HN 0.334 nan 8.230 nan 0.000 0.437 105 L N 0.821 122.023 121.223 -0.036 0.000 1.989 105 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 105 L C 2.654 179.482 176.870 -0.071 0.000 1.071 105 L CA 2.215 57.024 54.840 -0.051 0.000 0.749 105 L CB -0.791 41.234 42.059 -0.056 0.000 0.890 105 L HN 0.168 nan 8.230 nan 0.000 0.431 106 A N -0.937 121.835 122.820 -0.079 0.000 2.019 106 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 106 A C 2.113 179.565 177.584 -0.220 0.000 1.164 106 A CA 1.314 53.299 52.037 -0.087 0.000 0.644 106 A CB -1.338 17.631 19.000 -0.051 0.000 0.805 106 A HN 0.561 nan 8.150 nan 0.000 0.449 107 G N -0.460 108.186 108.800 -0.257 0.000 3.088 107 G HA2 0.383 4.342 3.960 -0.001 0.000 0.212 107 G HA3 0.383 4.342 3.960 -0.001 0.000 0.212 107 G C 0.775 175.570 174.900 -0.175 0.000 1.173 107 G CA 0.459 45.307 45.100 -0.419 0.000 0.779 107 G HN 0.711 nan 8.290 nan 0.000 0.540 108 G N -0.077 108.670 108.800 -0.088 0.000 2.699 108 G HA2 0.471 4.430 3.960 -0.001 0.000 0.246 108 G HA3 0.471 4.430 3.960 -0.001 0.000 0.246 108 G C 0.538 175.450 174.900 0.020 0.000 1.219 108 G CA 0.166 45.248 45.100 -0.031 0.000 0.866 108 G HN 0.540 nan 8.290 nan 0.000 0.572 109 A N 0.113 122.947 122.820 0.023 0.000 2.483 109 A HA 0.346 4.665 4.320 -0.001 0.000 0.238 109 A C 0.774 178.381 177.584 0.039 0.000 1.070 109 A CA -0.078 51.983 52.037 0.041 0.000 0.770 109 A CB 0.152 19.170 19.000 0.030 0.000 1.008 109 A HN 0.643 nan 8.150 nan 0.000 0.497 110 K N 0.634 121.064 120.400 0.049 0.000 2.511 110 K HA 0.261 4.580 4.320 -0.001 0.000 0.280 110 K C 1.264 177.875 176.600 0.019 0.000 1.008 110 K CA 1.147 57.455 56.287 0.035 0.000 1.050 110 K CB 0.043 32.561 32.500 0.030 0.000 0.889 110 K HN 1.431 nan 8.250 nan 0.000 0.484 111 G N 2.831 111.629 108.800 -0.003 0.000 2.189 111 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.267 111 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.267 111 G C 0.301 175.196 174.900 -0.009 0.000 0.975 111 G CA 0.539 45.640 45.100 0.002 0.000 0.644 111 G HN 0.647 nan 8.290 nan 0.000 0.537 112 K N -0.087 120.277 120.400 -0.060 0.000 2.726 112 K HA 0.260 4.579 4.320 -0.001 0.000 0.209 112 K C 0.515 176.939 176.600 -0.293 0.000 1.082 112 K CA -0.332 55.941 56.287 -0.023 0.000 1.081 112 K CB 0.681 33.238 32.500 0.094 0.000 0.830 112 K HN 0.325 nan 8.250 nan 0.000 0.470 113 R N 1.009 121.123 120.500 -0.643 0.000 2.494 113 R HA 0.423 4.763 4.340 -0.001 0.000 0.305 113 R C -0.360 175.374 176.300 -0.945 0.000 0.959 113 R CA -0.609 55.161 56.100 -0.549 0.000 0.864 113 R CB 1.243 31.390 30.300 -0.256 0.000 1.159 113 R HN 0.132 nan 8.270 nan 0.000 0.446 114 H N 0.185 119.122 119.070 -0.221 0.000 2.966 114 H HA 0.578 5.133 4.556 -0.001 0.000 0.330 114 H C -0.547 174.590 175.328 -0.319 0.000 1.292 114 H CA -0.952 54.846 56.048 -0.417 0.000 1.127 114 H CB 1.998 31.200 29.762 -0.934 0.000 1.863 114 H HN 0.807 nan 8.280 nan 0.000 0.543 115 C N -0.015 119.164 119.300 -0.203 0.000 3.332 115 C HA 0.764 5.224 4.460 -0.001 0.000 0.329 115 C C -0.983 173.938 174.990 -0.116 0.000 1.434 115 C CA -0.886 58.053 59.018 -0.132 0.000 1.314 115 C CB 0.576 28.263 27.740 -0.089 0.000 1.664 115 C HN 0.676 nan 8.230 nan 0.000 0.457 116 L N 0.746 121.939 121.223 -0.050 0.000 2.365 116 L HA 0.492 4.832 4.340 -0.001 0.000 0.267 116 L C -1.565 175.281 176.870 -0.040 0.000 1.033 116 L CA -1.918 52.918 54.840 -0.007 0.000 0.802 116 L CB 1.549 43.628 42.059 0.032 0.000 1.267 116 L HN 0.433 nan 8.230 nan 0.000 0.457 117 P HA -0.119 nan 4.420 nan 0.000 0.218 117 P C 0.475 177.551 177.300 -0.373 0.000 1.148 117 P CA 1.484 64.443 63.100 -0.235 0.000 0.822 117 P CB 0.118 31.632 31.700 -0.310 0.000 0.784 118 H N -2.489 116.583 119.070 0.004 0.000 2.542 118 H HA 0.284 4.839 4.556 -0.001 0.000 0.283 118 H C 0.421 175.749 175.328 0.001 0.000 1.059 118 H CA -0.233 55.815 56.048 0.000 0.000 1.162 118 H CB -0.152 29.611 29.762 0.002 0.000 1.539 118 H HN -0.041 nan 8.280 nan 0.000 0.543 119 S N 0.369 116.103 115.700 0.057 0.000 2.566 119 S HA 0.117 4.586 4.470 -0.001 0.000 0.280 119 S C 0.499 175.121 174.600 0.036 0.000 1.343 119 S CA -0.168 58.055 58.200 0.039 0.000 1.036 119 S CB 0.929 64.131 63.200 0.002 0.000 0.866 119 S HN 0.370 nan 8.310 nan 0.000 0.526 120 S N 1.585 117.313 115.700 0.048 0.000 2.552 120 S HA 0.618 5.087 4.470 -0.001 0.000 0.314 120 S C -0.566 174.071 174.600 0.061 0.000 1.099 120 S CA -0.647 57.598 58.200 0.076 0.000 1.070 120 S CB 0.394 63.660 63.200 0.112 0.000 0.998 120 S HN 0.418 nan 8.310 nan 0.000 0.474 124 H N 2.143 121.154 119.070 -0.098 0.000 2.990 124 H HA 0.536 5.092 4.556 -0.001 0.000 0.336 124 H C -1.266 174.025 175.328 -0.063 0.000 1.306 124 H CA -0.733 55.268 56.048 -0.078 0.000 1.118 124 H CB 0.633 30.345 29.762 -0.083 0.000 1.856 124 H HN 0.832 nan 8.280 nan 0.000 0.538 125 Q N 0.813 120.737 119.800 0.205 0.000 2.535 125 Q HA 0.429 4.768 4.340 -0.001 0.000 0.228 125 Q C -0.022 176.074 176.000 0.159 0.000 1.062 125 Q CA -0.590 55.282 55.803 0.116 0.000 0.967 125 Q CB 0.844 29.601 28.738 0.032 0.000 1.273 125 Q HN 0.662 nan 8.270 nan 0.000 0.554 126 V N -0.400 119.561 119.914 0.079 0.000 2.963 126 V HA 0.300 4.420 4.120 -0.001 0.000 0.306 126 V C -0.144 175.959 176.094 0.014 0.000 1.077 126 V CA -0.485 61.854 62.300 0.065 0.000 1.124 126 V CB -0.075 31.770 31.823 0.036 0.000 0.987 126 V HN 0.670 nan 8.190 nan 0.000 0.487 127 L N 3.779 125.009 121.223 0.012 0.000 2.330 127 L HA 0.973 5.312 4.340 -0.001 0.000 0.271 127 L C 0.634 177.512 176.870 0.014 0.000 1.013 127 L CA 0.132 54.963 54.840 -0.016 0.000 0.816 127 L CB 1.715 43.749 42.059 -0.041 0.000 1.287 127 L HN 1.061 nan 8.230 nan 0.000 0.435 128 G N -0.084 108.726 108.800 0.016 0.000 2.753 128 G HA2 0.772 4.731 3.960 -0.001 0.000 0.303 128 G HA3 0.772 4.731 3.960 -0.001 0.000 0.303 128 G C -1.156 173.767 174.900 0.039 0.000 1.242 128 G CA -0.198 44.925 45.100 0.038 0.000 0.810 128 G HN 0.940 nan 8.290 nan 0.000 0.515 129 G N -2.002 106.838 108.800 0.067 0.000 2.386 129 G HA2 0.575 4.534 3.960 -0.001 0.000 0.302 129 G HA3 0.575 4.534 3.960 -0.001 0.000 0.302 129 G C -2.254 172.713 174.900 0.112 0.000 1.629 129 G CA -0.195 44.944 45.100 0.066 0.000 0.917 129 G HN 1.555 nan 8.290 nan 0.000 0.676 130 Y N 0.286 120.552 120.300 -0.057 0.000 2.609 130 Y HA 0.787 5.337 4.550 -0.001 0.000 0.336 130 Y C -0.940 174.907 175.900 -0.088 0.000 1.129 130 Y CA -0.786 57.242 58.100 -0.120 0.000 1.040 130 Y CB 2.452 40.797 38.460 -0.192 0.000 1.310 130 Y HN 0.764 nan 8.280 nan 0.000 0.460 131 Q N 2.949 122.188 119.800 -0.936 0.000 2.289 131 Q HA 0.670 5.009 4.340 -0.001 0.000 0.270 131 Q C -0.876 174.695 176.000 -0.716 0.000 1.038 131 Q CA -0.119 55.361 55.803 -0.537 0.000 0.812 131 Q CB 2.194 30.724 28.738 -0.347 0.000 1.300 131 Q HN 1.159 nan 8.270 nan 0.000 0.427 132 G N 1.907 110.579 108.800 -0.214 0.000 2.373 132 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.250 132 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.250 132 G C -1.443 173.521 174.900 0.107 0.000 1.304 132 G CA -0.931 44.147 45.100 -0.037 0.000 0.948 132 G HN 0.534 nan 8.290 nan 0.000 0.474 133 Q N 0.142 120.029 119.800 0.146 0.000 2.392 133 Q HA 0.371 4.710 4.340 -0.001 0.000 0.262 133 Q C 1.715 177.788 176.000 0.121 0.000 1.003 133 Q CA 0.309 56.176 55.803 0.106 0.000 0.888 133 Q CB 1.138 29.928 28.738 0.086 0.000 1.260 133 Q HN 0.894 nan 8.270 nan 0.000 0.435 134 G N 1.578 110.424 108.800 0.077 0.000 2.476 134 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.218 134 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.218 134 G C 1.234 176.166 174.900 0.054 0.000 1.164 134 G CA 1.479 46.617 45.100 0.063 0.000 0.768 134 G HN 0.628 nan 8.290 nan 0.000 0.560 135 T N 1.135 115.715 114.554 0.044 0.000 2.665 135 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 135 T C 2.011 176.723 174.700 0.019 0.000 1.035 135 T CA 1.646 63.762 62.100 0.026 0.000 1.151 135 T CB -0.347 68.535 68.868 0.024 0.000 0.862 135 T HN 0.251 nan 8.240 nan 0.000 0.438 136 D N 0.767 121.194 120.400 0.046 0.000 2.144 136 D HA 0.007 4.647 4.640 -0.001 0.000 0.200 136 D C 2.123 178.359 176.300 -0.107 0.000 0.978 136 D CA 0.680 54.680 54.000 0.000 0.000 0.833 136 D CB -0.379 40.483 40.800 0.104 0.000 0.961 136 D HN 0.375 nan 8.370 nan 0.000 0.470 137 I N 1.185 121.775 120.570 0.033 0.000 2.208 137 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 137 I C 2.415 178.538 176.117 0.011 0.000 1.097 137 I CA 1.010 62.348 61.300 0.064 0.000 1.363 137 I CB -0.129 37.955 38.000 0.140 0.000 1.051 137 I HN -0.048 nan 8.210 nan 0.000 0.413 138 Q N 0.392 120.194 119.800 0.003 0.000 2.119 138 Q HA -0.113 4.227 4.340 -0.001 0.000 0.201 138 Q C 2.336 178.308 176.000 -0.047 0.000 0.972 138 Q CA 1.541 57.337 55.803 -0.012 0.000 0.847 138 Q CB -0.342 28.391 28.738 -0.008 0.000 0.903 138 Q HN 0.566 nan 8.270 nan 0.000 0.433 139 I N 0.356 120.878 120.570 -0.080 0.000 2.226 139 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 139 I C 2.308 178.277 176.117 -0.246 0.000 1.100 139 I CA 1.212 62.414 61.300 -0.163 0.000 1.374 139 I CB -0.339 37.540 38.000 -0.202 0.000 1.057 139 I HN 0.289 nan 8.210 nan 0.000 0.413 140 H N 0.140 119.062 119.070 -0.247 0.000 2.470 140 H HA 0.064 4.619 4.556 -0.001 0.000 0.289 140 H C 2.319 177.586 175.328 -0.102 0.000 1.033 140 H CA 1.178 57.094 56.048 -0.219 0.000 1.331 140 H CB 0.136 29.660 29.762 -0.396 0.000 1.414 140 H HN 0.353 nan 8.280 nan 0.000 0.545 141 A N 1.533 124.365 122.820 0.020 0.000 1.969 141 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 141 A C 2.301 179.879 177.584 -0.011 0.000 1.169 141 A CA 1.122 53.168 52.037 0.016 0.000 0.635 141 A CB -0.169 18.842 19.000 0.019 0.000 0.810 141 A HN 0.274 nan 8.150 nan 0.000 0.445 142 K N -0.931 119.447 120.400 -0.037 0.000 2.057 142 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 142 K C 2.352 178.922 176.600 -0.049 0.000 1.050 142 K CA 1.473 57.734 56.287 -0.043 0.000 0.935 142 K CB -0.122 32.345 32.500 -0.055 0.000 0.715 142 K HN 0.433 nan 8.250 nan 0.000 0.439 143 Q N 0.907 120.661 119.800 -0.076 0.000 2.096 143 Q HA -0.129 4.211 4.340 -0.001 0.000 0.204 143 Q C 1.842 177.825 176.000 -0.028 0.000 0.982 143 Q CA 2.055 57.817 55.803 -0.070 0.000 0.850 143 Q CB -0.576 28.090 28.738 -0.120 0.000 0.901 143 Q HN 0.166 nan 8.270 nan 0.000 0.422 144 T N 0.288 114.837 114.554 -0.008 0.000 2.720 144 T HA -0.212 4.137 4.350 -0.001 0.000 0.268 144 T C 1.531 176.231 174.700 0.000 0.000 1.037 144 T CA 1.563 63.669 62.100 0.010 0.000 1.144 144 T CB -0.276 68.608 68.868 0.027 0.000 0.864 144 T HN 0.353 nan 8.240 nan 0.000 0.444 145 Q N 1.233 121.029 119.800 -0.007 0.000 2.124 145 Q HA -0.034 4.305 4.340 -0.001 0.000 0.202 145 Q C 2.218 178.210 176.000 -0.013 0.000 0.977 145 Q CA 1.545 57.342 55.803 -0.009 0.000 0.850 145 Q CB -0.258 28.473 28.738 -0.012 0.000 0.901 145 Q HN 0.522 nan 8.270 nan 0.000 0.429 146 R N -0.908 119.582 120.500 -0.018 0.000 2.075 146 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 146 R C 1.893 178.184 176.300 -0.015 0.000 1.126 146 R CA 1.500 57.589 56.100 -0.018 0.000 0.963 146 R CB -0.267 30.019 30.300 -0.024 0.000 0.858 146 R HN 0.228 nan 8.270 nan 0.000 0.435 147 V N 0.607 120.513 119.914 -0.012 0.000 2.343 147 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 147 V C 2.442 178.529 176.094 -0.011 0.000 1.051 147 V CA 2.033 64.328 62.300 -0.009 0.000 1.036 147 V CB -0.473 31.349 31.823 -0.000 0.000 0.654 147 V HN 0.492 nan 8.190 nan 0.000 0.451 148 S N -0.111 115.585 115.700 -0.007 0.000 2.359 148 S HA -0.266 4.204 4.470 -0.001 0.000 0.224 148 S C 1.767 176.358 174.600 -0.014 0.000 1.035 148 S CA 2.093 60.289 58.200 -0.007 0.000 1.018 148 S CB -0.467 62.732 63.200 -0.003 0.000 0.876 148 S HN 0.666 nan 8.310 nan 0.000 0.448 149 D N 0.886 121.277 120.400 -0.015 0.000 2.117 149 D HA -0.077 4.562 4.640 -0.001 0.000 0.198 149 D C 2.274 178.561 176.300 -0.022 0.000 0.982 149 D CA 1.025 55.015 54.000 -0.017 0.000 0.828 149 D CB -0.534 40.257 40.800 -0.015 0.000 0.967 149 D HN 0.603 nan 8.370 nan 0.000 0.464 150 Q N -0.056 119.729 119.800 -0.024 0.000 2.096 150 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 150 Q C 2.239 178.204 176.000 -0.059 0.000 0.982 150 Q CA 0.697 56.480 55.803 -0.033 0.000 0.850 150 Q CB -0.178 28.543 28.738 -0.028 0.000 0.901 150 Q HN 0.183 nan 8.270 nan 0.000 0.422 151 L N 1.498 122.686 121.223 -0.058 0.000 2.012 151 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 151 L C 1.635 178.468 176.870 -0.062 0.000 1.073 151 L CA 1.805 56.599 54.840 -0.078 0.000 0.748 151 L CB -0.639 41.387 42.059 -0.056 0.000 0.891 151 L HN 0.154 nan 8.230 nan 0.000 0.431 152 N N -0.323 118.355 118.700 -0.037 0.000 2.104 152 N HA -0.221 4.518 4.740 -0.001 0.000 0.190 152 N C 1.854 177.353 175.510 -0.019 0.000 1.024 152 N CA 1.693 54.729 53.050 -0.023 0.000 0.853 152 N CB -0.338 38.138 38.487 -0.018 0.000 1.008 152 N HN 0.565 nan 8.380 nan 0.000 0.424 153 Q N 0.254 120.040 119.800 -0.024 0.000 2.124 153 Q HA 0.035 4.374 4.340 -0.001 0.000 0.202 153 Q C 2.124 178.118 176.000 -0.011 0.000 0.977 153 Q CA 0.857 56.651 55.803 -0.016 0.000 0.850 153 Q CB -0.027 28.703 28.738 -0.014 0.000 0.901 153 Q HN 0.408 nan 8.270 nan 0.000 0.429 154 I N 0.188 120.732 120.570 -0.043 0.000 2.252 154 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 154 I C 2.026 178.179 176.117 0.060 0.000 1.102 154 I CA 0.973 62.247 61.300 -0.044 0.000 1.385 154 I CB -0.184 37.623 38.000 -0.321 0.000 1.064 154 I HN 0.209 nan 8.210 nan 0.000 0.414 155 L N 0.525 121.752 121.223 0.007 0.000 2.046 155 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 155 L C 2.881 179.808 176.870 0.095 0.000 1.077 155 L CA 1.307 56.184 54.840 0.061 0.000 0.747 155 L CB -0.743 41.340 42.059 0.039 0.000 0.896 155 L HN 0.242 nan 8.230 nan 0.000 0.432 156 A N 0.342 123.192 122.820 0.049 0.000 1.865 156 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 156 A C 2.399 179.988 177.584 0.009 0.000 1.191 156 A CA 2.142 54.191 52.037 0.020 0.000 0.623 156 A CB -0.564 18.434 19.000 -0.003 0.000 0.826 156 A HN 0.353 nan 8.150 nan 0.000 0.444 157 K N -1.293 119.105 120.400 -0.003 0.000 2.044 157 K HA -0.257 4.063 4.320 -0.001 0.000 0.210 157 K C 1.899 178.422 176.600 -0.128 0.000 1.049 157 K CA 1.937 58.175 56.287 -0.082 0.000 0.927 157 K CB -0.346 32.081 32.500 -0.121 0.000 0.713 157 K HN 0.702 nan 8.250 nan 0.000 0.443 158 H N -0.968 118.121 119.070 0.032 0.000 2.497 158 H HA -0.002 4.554 4.556 -0.001 0.000 0.282 158 H C 1.984 177.329 175.328 0.028 0.000 1.003 158 H CA 1.665 57.738 56.048 0.041 0.000 1.307 158 H CB 0.405 30.206 29.762 0.064 0.000 1.437 158 H HN 0.503 nan 8.280 nan 0.000 0.544 159 T N -3.508 111.124 114.554 0.129 0.000 3.057 159 T HA 0.223 4.572 4.350 -0.001 0.000 0.254 159 T C 1.845 176.541 174.700 -0.007 0.000 1.094 159 T CA 0.840 62.984 62.100 0.075 0.000 1.088 159 T CB 0.373 69.301 68.868 0.100 0.000 0.934 159 T HN 0.422 nan 8.240 nan 0.000 0.497 160 G N 1.723 110.512 108.800 -0.018 0.000 2.225 160 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.254 160 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.254 160 G C 0.274 175.133 174.900 -0.069 0.000 0.988 160 G CA 0.182 45.255 45.100 -0.045 0.000 0.625 160 G HN 0.620 nan 8.290 nan 0.000 0.527 161 K N 1.033 121.375 120.400 -0.096 0.000 2.234 161 K HA 0.219 4.538 4.320 -0.001 0.000 0.251 161 K C 0.052 176.608 176.600 -0.073 0.000 1.011 161 K CA -0.058 56.154 56.287 -0.125 0.000 0.889 161 K CB 0.286 32.670 32.500 -0.193 0.000 1.011 161 K HN 0.263 nan 8.250 nan 0.000 0.505 162 D N 0.942 121.299 120.400 -0.071 0.000 2.341 162 D HA 0.062 4.701 4.640 -0.001 0.000 0.245 162 D C 1.636 177.914 176.300 -0.037 0.000 1.106 162 D CA -0.094 53.877 54.000 -0.048 0.000 0.905 162 D CB 0.890 41.663 40.800 -0.045 0.000 1.202 162 D HN 0.343 nan 8.370 nan 0.000 0.426 163 I N 1.189 121.743 120.570 -0.027 0.000 2.208 163 I HA -0.328 3.841 4.170 -0.001 0.000 0.245 163 I C 1.838 177.942 176.117 -0.021 0.000 1.097 163 I CA 1.437 62.725 61.300 -0.020 0.000 1.363 163 I CB -0.015 37.974 38.000 -0.018 0.000 1.051 163 I HN 0.334 nan 8.210 nan 0.000 0.413 164 E N 0.199 120.385 120.200 -0.024 0.000 2.153 164 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 164 E C 2.101 178.683 176.600 -0.030 0.000 0.988 164 E CA 0.906 57.291 56.400 -0.025 0.000 0.811 164 E CB -0.192 29.495 29.700 -0.023 0.000 0.746 164 E HN 0.269 nan 8.360 nan 0.000 0.466 165 R N 0.521 121.000 120.500 -0.036 0.000 2.090 165 R HA -0.038 4.301 4.340 -0.001 0.000 0.228 165 R C 1.855 178.135 176.300 -0.034 0.000 1.110 165 R CA 1.046 57.120 56.100 -0.043 0.000 0.973 165 R CB -0.645 29.616 30.300 -0.064 0.000 0.869 165 R HN 0.087 nan 8.270 nan 0.000 0.440 166 V N 1.188 121.094 119.914 -0.013 0.000 2.295 166 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 166 V C 2.335 178.412 176.094 -0.028 0.000 1.049 166 V CA 2.241 64.551 62.300 0.017 0.000 1.024 166 V CB -0.638 31.206 31.823 0.034 0.000 0.648 166 V HN 0.532 nan 8.190 nan 0.000 0.447 167 E N 0.423 120.607 120.200 -0.027 0.000 2.070 167 E HA -0.327 4.022 4.350 -0.001 0.000 0.197 167 E C 2.332 178.906 176.600 -0.044 0.000 1.004 167 E CA 2.004 58.385 56.400 -0.031 0.000 0.805 167 E CB -0.174 29.512 29.700 -0.023 0.000 0.744 167 E HN 0.558 nan 8.360 nan 0.000 0.451 168 K N -0.020 120.349 120.400 -0.051 0.000 2.097 168 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 168 K C 1.469 178.006 176.600 -0.105 0.000 1.050 168 K CA 1.655 57.907 56.287 -0.058 0.000 0.938 168 K CB 0.065 32.537 32.500 -0.046 0.000 0.718 168 K HN 0.106 nan 8.250 nan 0.000 0.442 169 D N 0.032 120.326 120.400 -0.177 0.000 2.183 169 D HA -0.091 4.548 4.640 -0.001 0.000 0.203 169 D C 1.604 177.686 176.300 -0.365 0.000 0.969 169 D CA 1.564 55.313 54.000 -0.419 0.000 0.842 169 D CB 0.022 40.466 40.800 -0.593 0.000 0.957 169 D HN 0.429 nan 8.370 nan 0.000 0.484 170 T N -1.924 112.523 114.554 -0.179 0.000 3.107 170 T HA 0.002 4.352 4.350 -0.001 0.000 0.249 170 T C 1.392 176.085 174.700 -0.013 0.000 1.096 170 T CA -0.102 61.955 62.100 -0.071 0.000 1.012 170 T CB -0.061 68.782 68.868 -0.042 0.000 0.977 170 T HN 0.024 nan 8.240 nan 0.000 0.527 171 N N 1.416 120.098 118.700 -0.030 0.000 2.094 171 N HA -0.127 4.612 4.740 -0.001 0.000 0.191 171 N C 0.641 176.154 175.510 0.005 0.000 1.023 171 N CA 0.885 53.929 53.050 -0.011 0.000 0.857 171 N CB 0.155 38.634 38.487 -0.014 0.000 1.013 171 N HN 0.515 nan 8.380 nan 0.000 0.426 172 R N -0.037 120.478 120.500 0.025 0.000 2.930 172 R HA 0.229 4.568 4.340 -0.001 0.000 0.257 172 R C -1.162 175.186 176.300 0.080 0.000 1.107 172 R CA -0.855 55.270 56.100 0.041 0.000 0.999 172 R CB 0.710 31.040 30.300 0.050 0.000 1.209 172 R HN 0.034 nan 8.270 nan 0.000 0.486 173 D N 1.591 122.031 120.400 0.066 0.000 2.520 173 D HA -0.098 4.541 4.640 -0.001 0.000 0.243 173 D C -0.923 175.387 176.300 0.017 0.000 1.160 173 D CA 1.131 55.139 54.000 0.014 0.000 0.877 173 D CB 0.133 40.911 40.800 -0.036 0.000 1.150 173 D HN 0.285 nan 8.370 nan 0.000 0.494 174 Y N 3.940 124.099 120.300 -0.234 0.000 2.555 174 Y HA 0.294 4.843 4.550 -0.001 0.000 0.326 174 Y C -1.195 174.551 175.900 -0.256 0.000 0.984 174 Y CA -1.095 56.909 58.100 -0.160 0.000 1.298 174 Y CB -0.010 38.372 38.460 -0.129 0.000 1.094 174 Y HN 0.130 nan 8.280 nan 0.000 0.500 175 F N 5.813 125.596 119.950 -0.278 0.000 2.443 175 F HA 0.441 4.967 4.527 -0.001 0.000 0.353 175 F C -0.619 174.918 175.800 -0.438 0.000 1.101 175 F CA -0.170 57.667 58.000 -0.273 0.000 1.226 175 F CB 0.658 39.561 39.000 -0.163 0.000 1.140 175 F HN 0.253 nan 8.300 nan 0.000 0.557 176 L N 2.230 123.372 121.223 -0.135 0.000 2.365 176 L HA 0.476 4.816 4.340 -0.001 0.000 0.273 176 L C 0.276 177.118 176.870 -0.047 0.000 1.000 176 L CA -0.775 53.971 54.840 -0.156 0.000 0.819 176 L CB 1.905 43.859 42.059 -0.175 0.000 1.284 176 L HN 0.693 nan 8.230 nan 0.000 0.418 177 T N -0.809 113.718 114.554 -0.045 0.000 2.802 177 T HA 0.228 4.578 4.350 -0.001 0.000 0.305 177 T C -1.882 172.800 174.700 -0.029 0.000 1.053 177 T CA -1.209 60.873 62.100 -0.029 0.000 1.058 177 T CB 0.670 69.519 68.868 -0.031 0.000 0.988 177 T HN 0.394 nan 8.240 nan 0.000 0.539 178 P HA -0.103 nan 4.420 nan 0.000 0.215 178 P C 1.374 178.658 177.300 -0.027 0.000 1.157 178 P CA 1.212 64.288 63.100 -0.040 0.000 0.874 178 P CB 0.003 31.667 31.700 -0.059 0.000 0.790 179 E N -0.200 119.986 120.200 -0.023 0.000 2.085 179 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 179 E C 1.962 178.571 176.600 0.016 0.000 0.994 179 E CA 1.337 57.733 56.400 -0.007 0.000 0.801 179 E CB -0.755 28.941 29.700 -0.008 0.000 0.743 179 E HN 0.431 nan 8.360 nan 0.000 0.453 180 E N 0.205 120.415 120.200 0.017 0.000 2.110 180 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 180 E C 2.038 178.693 176.600 0.092 0.000 0.988 180 E CA 0.922 57.353 56.400 0.053 0.000 0.804 180 E CB -0.168 29.544 29.700 0.021 0.000 0.745 180 E HN 0.291 nan 8.360 nan 0.000 0.458 181 A N 0.911 123.755 122.820 0.040 0.000 1.902 181 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 181 A C 2.493 180.121 177.584 0.074 0.000 1.181 181 A CA 1.190 53.256 52.037 0.048 0.000 0.623 181 A CB -0.665 18.327 19.000 -0.012 0.000 0.818 181 A HN 0.121 nan 8.150 nan 0.000 0.443 182 V N 0.063 119.999 119.914 0.037 0.000 2.295 182 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 182 V C 2.568 178.694 176.094 0.054 0.000 1.049 182 V CA 2.325 64.641 62.300 0.027 0.000 1.024 182 V CB -0.698 31.130 31.823 0.007 0.000 0.648 182 V HN 0.778 nan 8.190 nan 0.000 0.447 183 E N -0.867 119.374 120.200 0.068 0.000 2.110 183 E HA -0.282 4.067 4.350 -0.001 0.000 0.193 183 E C 2.172 178.823 176.600 0.084 0.000 0.988 183 E CA 1.656 58.095 56.400 0.065 0.000 0.804 183 E CB -0.224 29.517 29.700 0.067 0.000 0.745 183 E HN 0.711 nan 8.360 nan 0.000 0.458 184 Y N -0.363 119.954 120.300 0.030 0.000 2.293 184 Y HA -0.096 4.454 4.550 -0.001 0.000 0.291 184 Y C 1.542 177.458 175.900 0.026 0.000 1.137 184 Y CA 1.994 60.121 58.100 0.045 0.000 1.202 184 Y CB 0.238 38.745 38.460 0.078 0.000 0.990 184 Y HN 0.272 nan 8.280 nan 0.000 0.537 185 G N -1.173 107.720 108.800 0.156 0.000 2.184 185 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.206 185 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.206 185 G C 0.886 175.862 174.900 0.126 0.000 0.995 185 G CA 0.283 45.439 45.100 0.093 0.000 0.651 185 G HN 0.379 nan 8.290 nan 0.000 0.511 186 L N 0.225 121.547 121.223 0.166 0.000 2.093 186 L HA 0.289 4.628 4.340 -0.001 0.000 0.208 186 L C 1.711 178.585 176.870 0.007 0.000 1.085 186 L CA 1.752 56.644 54.840 0.087 0.000 0.755 186 L CB -0.253 41.834 42.059 0.046 0.000 0.904 186 L HN 0.631 nan 8.230 nan 0.000 0.435 187 I N -6.301 114.260 120.570 -0.016 0.000 3.174 187 I HA 0.341 4.511 4.170 -0.001 0.000 0.313 187 I C -0.251 175.812 176.117 -0.091 0.000 1.155 187 I CA -0.827 60.416 61.300 -0.095 0.000 0.977 187 I CB 1.682 39.609 38.000 -0.122 0.000 1.248 187 I HN -0.240 nan 8.210 nan 0.000 0.453 188 D N 0.853 121.150 120.400 -0.172 0.000 2.379 188 D HA 0.098 4.737 4.640 -0.001 0.000 0.218 188 D C 0.429 176.699 176.300 -0.051 0.000 1.006 188 D CA 1.041 54.975 54.000 -0.109 0.000 0.893 188 D CB 0.801 41.518 40.800 -0.139 0.000 1.019 188 D HN 0.694 nan 8.370 nan 0.000 0.503 189 S N -0.327 115.339 115.700 -0.056 0.000 2.565 189 S HA 0.534 5.003 4.470 -0.001 0.000 0.269 189 S C -1.113 173.436 174.600 -0.084 0.000 1.153 189 S CA -0.921 57.285 58.200 0.010 0.000 0.835 189 S CB 1.403 64.673 63.200 0.116 0.000 1.122 189 S HN -0.012 nan 8.310 nan 0.000 0.462 190 I N 1.756 122.280 120.570 -0.076 0.000 2.359 190 I HA 0.386 4.556 4.170 -0.001 0.000 0.294 190 I C -0.841 175.258 176.117 -0.030 0.000 0.987 190 I CA -0.689 60.542 61.300 -0.115 0.000 1.225 190 I CB 0.816 38.785 38.000 -0.051 0.000 1.366 190 I HN 0.515 nan 8.210 nan 0.000 0.466 191 F N 5.919 125.855 119.950 -0.023 0.000 2.509 191 F HA 0.275 4.802 4.527 -0.001 0.000 0.350 191 F C 0.763 176.536 175.800 -0.045 0.000 1.220 191 F CA -0.911 57.053 58.000 -0.060 0.000 1.151 191 F CB -0.505 38.436 39.000 -0.099 0.000 1.379 191 F HN 0.299 nan 8.300 nan 0.000 0.610 192 K N 2.016 122.509 120.400 0.154 0.000 2.168 192 K HA 0.184 4.504 4.320 -0.001 0.000 0.258 192 K C 0.145 176.776 176.600 0.052 0.000 1.010 192 K CA -0.709 55.617 56.287 0.066 0.000 0.929 192 K CB 0.928 33.452 32.500 0.040 0.000 0.998 192 K HN 0.473 nan 8.250 nan 0.000 0.479 193 E N 2.733 122.952 120.200 0.033 0.000 2.415 193 E HA -0.070 4.280 4.350 -0.001 0.000 0.260 193 E C 0.041 176.652 176.600 0.018 0.000 1.016 193 E CA -0.004 56.414 56.400 0.030 0.000 0.924 193 E CB 0.306 30.028 29.700 0.036 0.000 0.961 193 E HN 0.380 nan 8.360 nan 0.000 0.459 194 R N 3.475 123.980 120.500 0.008 0.000 2.756 194 R HA 0.124 4.464 4.340 -0.001 0.000 0.264 194 R C -1.817 174.485 176.300 0.003 0.000 1.026 194 R CA -1.186 54.913 56.100 -0.002 0.000 1.121 194 R CB -0.583 29.707 30.300 -0.015 0.000 0.999 194 R HN 0.200 nan 8.270 nan 0.000 0.449 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.102 63.100 0.004 0.000 0.800 195 P CB 0.000 31.701 31.700 0.001 0.000 0.726