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 2e7t_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.636 176.600 0.060 0.000 0.988 1 K CA 0.000 56.318 56.287 0.051 0.000 0.838 1 K CB 0.000 32.534 32.500 0.057 0.000 1.064 2 T N 2.182 116.767 114.554 0.052 0.000 2.824 2 T HA 0.756 5.106 4.350 0.000 0.000 0.282 2 T C -0.533 174.205 174.700 0.063 0.000 0.993 2 T CA -0.583 61.547 62.100 0.050 0.000 0.967 2 T CB 0.814 69.696 68.868 0.024 0.000 0.960 2 T HN 0.673 nan 8.240 nan 0.000 0.441 3 I N 2.961 123.584 120.570 0.088 0.000 2.646 3 I HA 0.771 4.941 4.170 0.000 0.000 0.299 3 I C -0.798 175.375 176.117 0.093 0.000 1.036 3 I CA -0.248 61.126 61.300 0.123 0.000 1.074 3 I CB 1.510 39.626 38.000 0.193 0.000 1.258 3 I HN 0.806 nan 8.210 nan 0.000 0.430 4 S N 5.825 121.573 115.700 0.081 0.000 2.565 4 S HA 0.702 5.172 4.470 0.000 0.000 0.274 4 S C -1.148 173.446 174.600 -0.009 0.000 1.144 4 S CA -0.762 57.399 58.200 -0.064 0.000 0.849 4 S CB 1.441 64.564 63.200 -0.130 0.000 1.103 4 S HN 0.704 nan 8.310 nan 0.000 0.455 5 F N -0.330 119.477 119.950 -0.237 0.000 2.645 5 F HA 0.886 5.413 4.527 0.000 0.000 0.310 5 F C -1.001 174.544 175.800 -0.426 0.000 1.102 5 F CA -0.888 56.887 58.000 -0.376 0.000 0.952 5 F CB 1.339 40.016 39.000 -0.538 0.000 1.326 5 F HN 0.791 nan 8.300 nan 0.000 0.456 6 N N 0.544 119.060 118.700 -0.307 0.000 2.287 6 N HA 0.667 5.408 4.740 0.000 0.000 0.289 6 N C -2.351 172.862 175.510 -0.495 0.000 1.066 6 N CA -0.540 52.331 53.050 -0.297 0.000 0.841 6 N CB 1.722 40.099 38.487 -0.182 0.000 1.599 6 N HN 0.609 nan 8.380 nan 0.000 0.476 7 F N 1.909 121.845 119.950 -0.022 0.000 2.577 7 F HA 0.428 4.955 4.527 0.000 0.000 0.344 7 F C 1.084 176.753 175.800 -0.219 0.000 1.145 7 F CA -0.712 57.191 58.000 -0.161 0.000 0.996 7 F CB 1.509 40.358 39.000 -0.252 0.000 1.248 7 F HN 0.587 nan 8.300 nan 0.000 0.447 8 N N 1.332 120.004 118.700 -0.047 0.000 2.416 8 N HA -0.032 4.708 4.740 0.000 0.000 0.177 8 N C 0.198 175.636 175.510 -0.119 0.000 1.036 8 N CA 0.318 53.336 53.050 -0.054 0.000 0.901 8 N CB 0.335 38.803 38.487 -0.030 0.000 0.976 8 N HN 0.553 nan 8.380 nan 0.000 0.444 9 Q N -0.293 119.355 119.800 -0.252 0.000 2.738 9 Q HA 0.268 4.608 4.340 0.000 0.000 0.301 9 Q C -1.813 173.853 176.000 -0.556 0.000 0.901 9 Q CA -0.624 55.003 55.803 -0.293 0.000 0.756 9 Q CB 0.807 29.476 28.738 -0.114 0.000 1.463 9 Q HN -0.097 nan 8.270 nan 0.000 0.432 10 F N 0.616 120.510 119.950 -0.093 0.000 2.508 10 F HA 0.547 5.074 4.527 0.000 0.000 0.325 10 F C 0.025 175.743 175.800 -0.136 0.000 1.090 10 F CA -0.567 57.348 58.000 -0.141 0.000 0.945 10 F CB 1.587 40.537 39.000 -0.083 0.000 1.156 10 F HN 0.357 nan 8.300 nan 0.000 0.463 11 H N 1.323 120.549 119.070 0.260 0.000 2.492 11 H HA 0.294 4.850 4.556 0.000 0.000 0.345 11 H C -0.585 174.823 175.328 0.132 0.000 1.136 11 H CA -0.862 55.286 56.048 0.166 0.000 1.202 11 H CB 1.455 31.300 29.762 0.139 0.000 1.524 11 H HN 0.584 nan 8.280 nan 0.000 0.506 12 Q N 1.298 121.235 119.800 0.229 0.000 2.286 12 Q HA -0.033 4.307 4.340 0.000 0.000 0.290 12 Q C -0.072 176.000 176.000 0.121 0.000 1.049 12 Q CA 0.400 56.283 55.803 0.133 0.000 0.923 12 Q CB 0.222 29.015 28.738 0.093 0.000 1.183 12 Q HN 0.656 nan 8.270 nan 0.000 0.383 13 N N 0.460 119.212 118.700 0.088 0.000 2.818 13 N HA -0.180 4.560 4.740 0.000 0.000 0.250 13 N C -1.116 174.452 175.510 0.097 0.000 1.108 13 N CA 0.740 53.833 53.050 0.071 0.000 0.745 13 N CB -0.887 37.634 38.487 0.057 0.000 1.104 13 N HN 0.589 nan 8.380 nan 0.000 0.557 14 E N 1.625 121.903 120.200 0.130 0.000 2.498 14 E HA -0.044 4.306 4.350 0.000 0.000 0.252 14 E C 1.151 177.815 176.600 0.107 0.000 1.025 14 E CA 0.411 56.912 56.400 0.168 0.000 0.938 14 E CB 0.439 30.251 29.700 0.186 0.000 0.947 14 E HN 0.482 nan 8.360 nan 0.000 0.478 15 E N 3.314 123.575 120.200 0.101 0.000 2.482 15 E HA -0.149 4.201 4.350 0.000 0.000 0.196 15 E C 0.678 177.279 176.600 0.002 0.000 1.047 15 E CA 0.325 56.749 56.400 0.040 0.000 0.869 15 E CB 0.143 29.860 29.700 0.029 0.000 0.836 15 E HN 0.443 nan 8.360 nan 0.000 0.520 16 Q N 0.396 120.231 119.800 0.059 0.000 2.360 16 Q HA 0.289 4.629 4.340 0.000 0.000 0.202 16 Q C 0.172 176.125 176.000 -0.078 0.000 0.915 16 Q CA 0.266 56.046 55.803 -0.038 0.000 0.943 16 Q CB 0.653 29.483 28.738 0.154 0.000 1.064 16 Q HN 0.351 nan 8.270 nan 0.000 0.511 17 L N 0.445 121.666 121.223 -0.003 0.000 2.330 17 L HA 0.457 4.797 4.340 0.000 0.000 0.271 17 L C 0.220 177.066 176.870 -0.040 0.000 1.013 17 L CA -0.762 54.072 54.840 -0.009 0.000 0.816 17 L CB 1.474 43.530 42.059 -0.005 0.000 1.287 17 L HN -0.337 nan 8.230 nan 0.000 0.435 18 K N 3.226 123.603 120.400 -0.038 0.000 2.521 18 K HA 0.389 4.709 4.320 0.000 0.000 0.248 18 K C -1.417 175.168 176.600 -0.025 0.000 0.978 18 K CA -0.730 55.532 56.287 -0.042 0.000 0.947 18 K CB 1.037 33.501 32.500 -0.060 0.000 1.165 18 K HN 0.286 nan 8.250 nan 0.000 0.445 19 L N 3.391 124.598 121.223 -0.026 0.000 2.326 19 L HA 0.387 4.727 4.340 0.000 0.000 0.278 19 L C 0.321 177.180 176.870 -0.018 0.000 1.092 19 L CA 0.109 54.933 54.840 -0.026 0.000 0.810 19 L CB 1.265 43.303 42.059 -0.034 0.000 1.153 19 L HN 0.500 nan 8.230 nan 0.000 0.439 20 Q N 3.209 123.002 119.800 -0.012 0.000 2.394 20 Q HA 0.641 4.981 4.340 0.000 0.000 0.273 20 Q C -0.279 175.714 176.000 -0.011 0.000 1.089 20 Q CA -0.969 54.828 55.803 -0.009 0.000 0.812 20 Q CB 2.568 31.306 28.738 -0.001 0.000 1.353 20 Q HN 0.397 nan 8.270 nan 0.000 0.438 21 R N 0.602 121.094 120.500 -0.013 0.000 3.910 21 R HA -0.219 4.121 4.340 0.000 0.000 0.415 21 R C 0.302 176.596 176.300 -0.011 0.000 0.241 21 R CA 1.665 57.757 56.100 -0.014 0.000 1.327 21 R CB -1.521 28.769 30.300 -0.017 0.000 1.012 21 R HN 0.867 nan 8.270 nan 0.000 0.557 22 D N 1.538 121.933 120.400 -0.008 0.000 2.371 22 D HA 0.146 4.786 4.640 0.000 0.000 0.221 22 D C 0.467 176.764 176.300 -0.006 0.000 0.986 22 D CA 1.073 55.071 54.000 -0.002 0.000 0.899 22 D CB -0.261 40.544 40.800 0.008 0.000 0.902 22 D HN 0.550 nan 8.370 nan 0.000 0.530 23 A N 1.563 124.373 122.820 -0.016 0.000 2.520 23 A HA 0.367 4.687 4.320 0.000 0.000 0.245 23 A C 0.665 178.226 177.584 -0.039 0.000 1.072 23 A CA 0.003 52.020 52.037 -0.033 0.000 0.761 23 A CB 0.169 19.143 19.000 -0.044 0.000 1.004 23 A HN 0.205 nan 8.150 nan 0.000 0.499 24 R N 1.717 122.187 120.500 -0.050 0.000 2.710 24 R HA 0.617 4.957 4.340 0.000 0.000 0.270 24 R C -1.750 174.515 176.300 -0.059 0.000 1.021 24 R CA -0.862 55.213 56.100 -0.042 0.000 0.889 24 R CB 1.094 31.385 30.300 -0.016 0.000 1.243 24 R HN 0.449 nan 8.270 nan 0.000 0.464 25 I N 2.445 122.992 120.570 -0.038 0.000 2.315 25 I HA 0.141 4.311 4.170 0.000 0.000 0.291 25 I C 0.872 177.004 176.117 0.025 0.000 1.006 25 I CA -0.527 60.760 61.300 -0.021 0.000 1.265 25 I CB 1.786 39.795 38.000 0.015 0.000 1.387 25 I HN 0.814 nan 8.210 nan 0.000 0.475 26 S N 3.556 119.275 115.700 0.032 0.000 2.608 26 S HA 0.058 4.528 4.470 0.000 0.000 0.261 26 S C 1.363 176.004 174.600 0.069 0.000 1.314 26 S CA -0.071 58.156 58.200 0.044 0.000 0.992 26 S CB 1.290 64.514 63.200 0.041 0.000 0.935 26 S HN 0.752 nan 8.310 nan 0.000 0.564 27 S N 0.908 116.644 115.700 0.060 0.000 2.402 27 S HA -0.168 4.302 4.470 0.000 0.000 0.229 27 S C 1.262 175.912 174.600 0.083 0.000 1.021 27 S CA 0.876 59.117 58.200 0.068 0.000 0.974 27 S CB -0.976 62.255 63.200 0.051 0.000 0.800 27 S HN 0.917 nan 8.310 nan 0.000 0.484 28 N N 1.090 119.836 118.700 0.077 0.000 2.375 28 N HA 0.204 4.944 4.740 0.000 0.000 0.220 28 N C 0.650 176.224 175.510 0.107 0.000 1.170 28 N CA 0.814 53.914 53.050 0.083 0.000 0.833 28 N CB -0.392 38.133 38.487 0.063 0.000 1.069 28 N HN 0.729 nan 8.380 nan 0.000 0.479 29 S N -1.753 114.028 115.700 0.135 0.000 3.315 29 S HA -0.153 4.317 4.470 0.000 0.000 0.283 29 S C 0.029 174.766 174.600 0.229 0.000 1.279 29 S CA 0.815 59.120 58.200 0.175 0.000 0.984 29 S CB -2.459 nan 63.200 nan 0.000 1.184 29 S HN 1.009 nan 8.310 nan 0.000 0.653 30 V N 0.094 120.111 119.914 0.171 0.000 2.547 30 V HA 0.897 5.017 4.120 0.000 0.000 0.299 30 V C 0.132 176.248 176.094 0.037 0.000 1.040 30 V CA -0.876 61.528 62.300 0.173 0.000 0.913 30 V CB 1.696 33.581 31.823 0.103 0.000 0.992 30 V HN 1.247 nan 8.190 nan 0.000 0.449 31 L N 5.370 126.511 121.223 -0.136 0.000 2.295 31 L HA 0.516 4.856 4.340 0.000 0.000 0.288 31 L C 0.159 176.899 176.870 -0.218 0.000 1.079 31 L CA 0.406 55.007 54.840 -0.398 0.000 0.830 31 L CB 0.161 41.619 42.059 -1.001 0.000 1.200 31 L HN 0.825 nan 8.230 nan 0.000 0.438 32 E N 5.780 125.903 120.200 -0.128 0.000 2.014 32 E HA 0.138 4.488 4.350 0.000 0.000 0.275 32 E C 0.792 177.357 176.600 -0.060 0.000 0.997 32 E CA -0.204 56.157 56.400 -0.066 0.000 0.804 32 E CB 1.073 30.757 29.700 -0.027 0.000 1.090 32 E HN 0.734 nan 8.360 nan 0.000 0.401 33 L N 1.795 122.989 121.223 -0.048 0.000 2.046 33 L HA -0.092 4.248 4.340 0.000 0.000 0.208 33 L C 1.441 178.325 176.870 0.024 0.000 1.077 33 L CA 1.147 55.971 54.840 -0.026 0.000 0.747 33 L CB -0.453 41.594 42.059 -0.021 0.000 0.896 33 L HN 0.494 nan 8.230 nan 0.000 0.432 34 T N -2.968 111.636 114.554 0.083 0.000 2.918 34 T HA 0.275 4.625 4.350 0.000 0.000 0.286 34 T C -0.233 174.506 174.700 0.065 0.000 1.026 34 T CA -0.945 61.215 62.100 0.100 0.000 1.031 34 T CB 2.145 71.143 68.868 0.216 0.000 1.046 34 T HN -0.070 nan 8.240 nan 0.000 0.479 35 K N 1.043 121.480 120.400 0.060 0.000 2.511 35 K HA 0.299 4.620 4.320 0.000 0.000 0.280 35 K C -1.189 175.442 176.600 0.051 0.000 1.008 35 K CA -0.022 56.296 56.287 0.051 0.000 1.050 35 K CB 0.045 32.582 32.500 0.061 0.000 0.889 35 K HN 0.487 nan 8.250 nan 0.000 0.484 36 V N 5.564 125.500 119.914 0.036 0.000 2.488 36 V HA 0.165 4.285 4.120 0.000 0.000 0.293 36 V C -0.751 175.361 176.094 0.029 0.000 1.027 36 V CA -1.000 61.316 62.300 0.027 0.000 0.862 36 V CB 1.585 33.412 31.823 0.006 0.000 1.008 36 V HN 0.588 nan 8.190 nan 0.000 0.428 37 V N 1.794 121.732 119.914 0.039 0.000 2.370 37 V HA 0.603 4.723 4.120 0.000 0.000 0.283 37 V C 0.289 176.401 176.094 0.031 0.000 1.023 37 V CA -0.444 61.878 62.300 0.037 0.000 0.857 37 V CB 0.723 32.574 31.823 0.046 0.000 0.985 37 V HN 0.967 nan 8.190 nan 0.000 0.443 38 N N 3.829 122.543 118.700 0.024 0.000 2.725 38 N HA -0.168 4.572 4.740 0.000 0.000 0.251 38 N C 1.085 176.604 175.510 0.015 0.000 1.031 38 N CA 0.720 53.782 53.050 0.020 0.000 0.720 38 N CB -1.177 37.324 38.487 0.023 0.000 0.930 38 N HN 1.938 nan 8.380 nan 0.000 0.543 39 G N -2.045 106.760 108.800 0.009 0.000 2.166 39 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 39 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 39 G C 0.019 174.908 174.900 -0.019 0.000 0.986 39 G CA 0.487 45.584 45.100 -0.005 0.000 0.683 39 G HN 0.492 nan 8.290 nan 0.000 0.527 40 V N 2.210 122.124 119.914 0.000 0.000 2.444 40 V HA 0.534 4.654 4.120 0.000 0.000 0.294 40 V C -1.752 174.353 176.094 0.019 0.000 1.022 40 V CA -1.694 60.606 62.300 -0.000 0.000 0.850 40 V CB 2.311 34.175 31.823 0.069 0.000 0.992 40 V HN 0.176 nan 8.190 nan 0.000 0.426 41 P HA 0.192 nan 4.420 nan 0.000 0.275 41 P C -0.326 177.047 177.300 0.122 0.000 1.227 41 P CA 0.181 63.294 63.100 0.022 0.000 0.781 41 P CB 1.309 32.980 31.700 -0.049 0.000 0.906 42 T N 2.686 117.329 114.554 0.148 0.000 2.952 42 T HA 0.542 4.892 4.350 0.000 0.000 0.286 42 T C -0.391 174.497 174.700 0.313 0.000 1.024 42 T CA -0.548 61.688 62.100 0.227 0.000 1.029 42 T CB 0.290 69.283 68.868 0.209 0.000 1.094 42 T HN 0.413 nan 8.240 nan 0.000 0.515 43 W N 2.456 123.786 121.300 0.050 0.000 2.116 43 W HA 0.421 5.082 4.660 0.000 0.000 0.374 43 W C 0.350 176.880 176.519 0.018 0.000 1.445 43 W CA -1.430 55.933 57.345 0.031 0.000 1.582 43 W CB -1.307 28.158 29.460 0.008 0.000 1.263 43 W HN 0.789 nan 8.180 nan 0.000 0.683 44 N N -0.177 118.378 118.700 -0.241 0.000 2.725 44 N HA -0.240 4.500 4.740 0.000 0.000 0.249 44 N C -1.215 174.205 175.510 -0.151 0.000 1.103 44 N CA 1.252 54.057 53.050 -0.408 0.000 0.707 44 N CB -1.319 36.688 38.487 -0.800 0.000 1.043 44 N HN 0.677 nan 8.380 nan 0.000 0.553 45 S N -0.867 114.812 115.700 -0.035 0.000 2.532 45 S HA 0.830 5.300 4.470 0.000 0.000 0.301 45 S C -0.701 173.904 174.600 0.007 0.000 1.083 45 S CA 0.111 58.314 58.200 0.006 0.000 1.025 45 S CB 1.495 64.733 63.200 0.063 0.000 1.056 45 S HN 0.247 nan 8.310 nan 0.000 0.494 46 T N 2.340 116.893 114.554 -0.002 0.000 3.041 46 T HA 0.716 5.066 4.350 0.000 0.000 0.321 46 T C -0.478 174.217 174.700 -0.008 0.000 1.184 46 T CA -0.670 61.426 62.100 -0.008 0.000 1.050 46 T CB 1.556 70.409 68.868 -0.026 0.000 1.159 46 T HN 0.924 nan 8.240 nan 0.000 0.469 47 G N 1.839 110.632 108.800 -0.010 0.000 2.720 47 G HA2 0.737 4.697 3.960 0.000 0.000 0.295 47 G HA3 0.737 4.697 3.960 0.000 0.000 0.295 47 G C -1.699 173.193 174.900 -0.013 0.000 1.437 47 G CA -0.870 44.223 45.100 -0.012 0.000 0.886 47 G HN 0.636 nan 8.290 nan 0.000 0.509 48 R N -0.643 119.857 120.500 -0.001 0.000 2.867 48 R HA 0.853 5.193 4.340 0.000 0.000 0.268 48 R C -0.931 175.391 176.300 0.037 0.000 1.014 48 R CA -0.849 55.275 56.100 0.040 0.000 0.946 48 R CB 2.650 32.988 30.300 0.064 0.000 1.208 48 R HN 0.881 nan 8.270 nan 0.000 0.477 49 A N 1.892 124.756 122.820 0.074 0.000 2.442 49 A HA 0.599 4.919 4.320 0.000 0.000 0.284 49 A C -1.674 175.933 177.584 0.038 0.000 1.058 49 A CA -0.537 51.522 52.037 0.036 0.000 0.738 49 A CB 0.827 19.828 19.000 0.000 0.000 1.242 49 A HN 0.321 nan 8.150 nan 0.000 0.421 50 L N 1.512 122.749 121.223 0.023 0.000 2.333 50 L HA 0.494 4.834 4.340 0.000 0.000 0.269 50 L C -0.228 176.691 176.870 0.082 0.000 1.010 50 L CA -0.649 54.185 54.840 -0.011 0.000 0.818 50 L CB 1.165 43.182 42.059 -0.071 0.000 1.306 50 L HN 0.676 nan 8.230 nan 0.000 0.430 51 Y N 1.205 121.485 120.300 -0.034 0.000 2.442 51 Y HA 0.296 4.846 4.550 0.000 0.000 0.330 51 Y C 1.240 177.042 175.900 -0.163 0.000 1.129 51 Y CA 0.110 58.117 58.100 -0.154 0.000 1.365 51 Y CB 1.244 39.461 38.460 -0.406 0.000 1.233 51 Y HN 0.779 nan 8.280 nan 0.000 0.529 52 A N 5.754 128.219 122.820 -0.592 0.000 1.948 52 A HA -0.152 4.168 4.320 0.000 0.000 0.220 52 A C 0.918 178.239 177.584 -0.439 0.000 1.177 52 A CA 1.381 53.145 52.037 -0.455 0.000 0.636 52 A CB -0.449 18.309 19.000 -0.403 0.000 0.815 52 A HN 0.727 nan 8.150 nan 0.000 0.449 53 K N 0.387 120.385 120.400 -0.670 0.000 2.110 53 K HA 0.402 4.722 4.320 0.000 0.000 0.263 53 K C -2.743 173.806 176.600 -0.085 0.000 0.975 53 K CA -2.216 53.890 56.287 -0.301 0.000 0.895 53 K CB 1.082 33.443 32.500 -0.232 0.000 1.060 53 K HN 0.169 nan 8.250 nan 0.000 0.448 54 P HA 0.045 nan 4.420 nan 0.000 0.278 54 P C -0.726 176.595 177.300 0.034 0.000 1.238 54 P CA -0.475 62.613 63.100 -0.020 0.000 0.794 54 P CB 1.091 32.767 31.700 -0.041 0.000 0.955 55 V N 0.165 120.095 119.914 0.026 0.000 2.715 55 V HA 0.457 4.577 4.120 0.000 0.000 0.310 55 V C -0.406 175.723 176.094 0.058 0.000 1.054 55 V CA -0.983 61.356 62.300 0.066 0.000 0.928 55 V CB 1.700 33.562 31.823 0.065 0.000 1.007 55 V HN 0.526 nan 8.190 nan 0.000 0.437 56 Q N 2.091 121.940 119.800 0.081 0.000 2.322 56 Q HA 0.450 4.790 4.340 0.000 0.000 0.256 56 Q C 0.568 176.653 176.000 0.141 0.000 0.960 56 Q CA -0.256 55.588 55.803 0.068 0.000 0.934 56 Q CB 1.811 30.571 28.738 0.037 0.000 1.200 56 Q HN 1.032 nan 8.270 nan 0.000 0.435 57 V N 2.761 122.787 119.914 0.188 0.000 3.174 57 V HA 0.265 4.385 4.120 0.000 0.000 0.254 57 V C 0.199 176.551 176.094 0.429 0.000 1.120 57 V CA 0.000 62.482 62.300 0.303 0.000 1.114 57 V CB -0.550 31.454 31.823 0.302 0.000 0.756 57 V HN 0.705 nan 8.190 nan 0.000 0.467 58 W N -0.243 121.116 121.300 0.099 0.000 3.146 58 W HA 0.680 5.340 4.660 0.000 0.000 0.319 58 W C -2.486 174.074 176.519 0.068 0.000 1.258 58 W CA -1.261 56.139 57.345 0.092 0.000 1.189 58 W CB 1.375 30.892 29.460 0.094 0.000 1.412 58 W HN 0.063 nan 8.180 nan 0.000 0.567 59 D N 0.949 121.435 120.400 0.142 0.000 2.408 59 D HA 0.338 4.979 4.640 0.000 0.000 0.243 59 D C 1.111 177.385 176.300 -0.043 0.000 1.075 59 D CA -0.232 53.724 54.000 -0.075 0.000 0.832 59 D CB 2.115 42.929 40.800 0.022 0.000 1.162 59 D HN 0.349 nan 8.370 nan 0.000 0.515 60 S N 1.553 117.060 115.700 -0.322 0.000 2.481 60 S HA -0.121 4.349 4.470 0.000 0.000 0.231 60 S C 1.546 176.158 174.600 0.020 0.000 0.996 60 S CA 0.796 58.909 58.200 -0.144 0.000 0.942 60 S CB -0.179 62.847 63.200 -0.291 0.000 0.768 60 S HN 0.492 nan 8.310 nan 0.000 0.520 61 T N 2.693 117.242 114.554 -0.008 0.000 2.809 61 T HA -0.048 4.302 4.350 0.000 0.000 0.260 61 T C 2.251 176.983 174.700 0.054 0.000 1.039 61 T CA 1.894 64.006 62.100 0.019 0.000 1.141 61 T CB -0.737 68.131 68.868 0.000 0.000 0.869 61 T HN 0.832 nan 8.240 nan 0.000 0.437 62 T N -1.399 113.197 114.554 0.069 0.000 3.054 62 T HA 0.371 4.721 4.350 0.000 0.000 0.259 62 T C 1.923 176.696 174.700 0.121 0.000 1.092 62 T CA 0.974 63.124 62.100 0.083 0.000 1.121 62 T CB -0.132 68.782 68.868 0.077 0.000 0.912 62 T HN 0.533 nan 8.240 nan 0.000 0.489 63 G N 1.603 110.515 108.800 0.188 0.000 2.179 63 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 63 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 63 G C -0.052 174.998 174.900 0.251 0.000 0.977 63 G CA 0.021 45.273 45.100 0.253 0.000 0.641 63 G HN 0.686 nan 8.290 nan 0.000 0.533 64 N N -0.284 118.547 118.700 0.218 0.000 2.508 64 N HA 0.434 5.174 4.740 0.000 0.000 0.264 64 N C -0.064 175.611 175.510 0.276 0.000 1.216 64 N CA 0.043 53.209 53.050 0.194 0.000 0.943 64 N CB 1.370 39.943 38.487 0.144 0.000 1.113 64 N HN 0.114 nan 8.380 nan 0.000 0.447 65 V N 1.002 121.052 119.914 0.227 0.000 2.715 65 V HA 0.596 4.717 4.120 0.000 0.000 0.310 65 V C 0.182 176.433 176.094 0.263 0.000 1.054 65 V CA -0.890 61.579 62.300 0.283 0.000 0.928 65 V CB 1.612 33.567 31.823 0.220 0.000 1.007 65 V HN 0.761 nan 8.190 nan 0.000 0.437 66 A N 2.466 125.479 122.820 0.323 0.000 2.304 66 A HA 0.749 5.069 4.320 0.000 0.000 0.271 66 A C 0.197 178.000 177.584 0.365 0.000 1.091 66 A CA -0.212 52.007 52.037 0.304 0.000 0.812 66 A CB 0.714 19.906 19.000 0.320 0.000 1.056 66 A HN 0.731 nan 8.150 nan 0.000 0.489 67 S N -0.423 115.431 115.700 0.258 0.000 2.537 67 S HA 0.817 5.287 4.470 0.000 0.000 0.301 67 S C -0.910 173.822 174.600 0.220 0.000 1.092 67 S CA -0.297 58.006 58.200 0.171 0.000 1.048 67 S CB 0.854 64.062 63.200 0.013 0.000 1.053 67 S HN 0.916 nan 8.310 nan 0.000 0.501 68 F N 0.303 120.303 119.950 0.084 0.000 2.711 68 F HA 0.825 5.352 4.527 0.000 0.000 0.313 68 F C -1.042 174.659 175.800 -0.165 0.000 1.141 68 F CA -0.989 56.939 58.000 -0.120 0.000 0.941 68 F CB 1.336 40.238 39.000 -0.162 0.000 1.349 68 F HN 0.540 nan 8.300 nan 0.000 0.464 69 E N 0.901 121.043 120.200 -0.097 0.000 2.304 69 E HA 0.518 4.868 4.350 0.000 0.000 0.277 69 E C -2.020 174.494 176.600 -0.143 0.000 0.898 69 E CA -0.578 55.737 56.400 -0.142 0.000 0.764 69 E CB 2.333 31.927 29.700 -0.175 0.000 1.216 69 E HN 0.960 nan 8.360 nan 0.000 0.419 70 T N 3.257 117.819 114.554 0.014 0.000 2.933 70 T HA 0.606 4.956 4.350 0.000 0.000 0.305 70 T C -1.393 173.417 174.700 0.184 0.000 1.092 70 T CA -0.574 61.608 62.100 0.137 0.000 1.008 70 T CB 1.002 70.113 68.868 0.404 0.000 1.102 70 T HN 0.495 nan 8.240 nan 0.000 0.469 71 R N 2.570 123.240 120.500 0.283 0.000 2.628 71 R HA 0.793 5.133 4.340 0.000 0.000 0.288 71 R C -1.284 175.316 176.300 0.500 0.000 0.980 71 R CA -0.730 55.489 56.100 0.199 0.000 0.891 71 R CB 1.672 32.010 30.300 0.063 0.000 1.188 71 R HN 0.639 nan 8.270 nan 0.000 0.450 72 F N -1.996 118.095 119.950 0.235 0.000 2.713 72 F HA 0.667 5.194 4.527 0.000 0.000 0.311 72 F C -1.172 174.691 175.800 0.104 0.000 1.141 72 F CA -0.994 57.172 58.000 0.277 0.000 0.939 72 F CB 1.740 40.969 39.000 0.382 0.000 1.325 72 F HN 0.209 nan 8.300 nan 0.000 0.453 73 S N 1.490 117.365 115.700 0.290 0.000 2.500 73 S HA 0.818 5.288 4.470 0.000 0.000 0.301 73 S C -1.277 173.435 174.600 0.187 0.000 1.092 73 S CA -0.589 57.643 58.200 0.053 0.000 1.030 73 S CB 1.420 64.629 63.200 0.016 0.000 1.031 73 S HN 0.733 nan 8.310 nan 0.000 0.483 74 F N -0.020 119.930 119.950 -0.001 0.000 2.650 74 F HA 0.909 5.437 4.527 0.000 0.000 0.320 74 F C -0.500 175.297 175.800 -0.005 0.000 1.091 74 F CA -1.087 56.909 58.000 -0.006 0.000 0.962 74 F CB 1.336 40.321 39.000 -0.025 0.000 1.363 74 F HN 0.433 nan 8.300 nan 0.000 0.482 75 S N 1.374 117.311 115.700 0.395 0.000 2.572 75 S HA 0.736 5.206 4.470 0.000 0.000 0.274 75 S C -1.571 173.217 174.600 0.313 0.000 1.150 75 S CA -0.554 57.803 58.200 0.261 0.000 0.944 75 S CB 0.845 64.110 63.200 0.108 0.000 1.071 75 S HN 0.682 nan 8.310 nan 0.000 0.479 76 I N 4.333 125.089 120.570 0.310 0.000 2.411 76 I HA 0.466 4.636 4.170 0.000 0.000 0.284 76 I C 0.007 176.171 176.117 0.080 0.000 1.012 76 I CA -0.564 60.842 61.300 0.176 0.000 1.119 76 I CB 1.599 39.767 38.000 0.280 0.000 1.261 76 I HN 0.478 nan 8.210 nan 0.000 0.448 77 R N 5.861 126.352 120.500 -0.015 0.000 2.338 77 R HA 0.421 4.761 4.340 0.000 0.000 0.317 77 R C -0.825 175.423 176.300 -0.088 0.000 0.968 77 R CA -0.473 55.601 56.100 -0.042 0.000 0.849 77 R CB 1.100 31.363 30.300 -0.061 0.000 1.128 77 R HN 0.566 nan 8.270 nan 0.000 0.448 78 Q N 5.585 125.343 119.800 -0.070 0.000 2.560 78 Q HA 0.212 4.552 4.340 0.000 0.000 0.238 78 Q C -1.637 174.277 176.000 -0.143 0.000 1.079 78 Q CA -1.774 53.977 55.803 -0.086 0.000 0.866 78 Q CB 1.866 30.599 28.738 -0.008 0.000 1.153 78 Q HN 0.542 nan 8.270 nan 0.000 0.530 79 P HA -0.090 nan 4.420 nan 0.000 0.222 79 P C -0.298 176.787 177.300 -0.358 0.000 1.153 79 P CA 0.862 63.705 63.100 -0.428 0.000 0.798 79 P CB 0.331 31.607 31.700 -0.705 0.000 0.796 80 F N 1.717 121.657 119.950 -0.017 0.000 2.311 80 F HA 0.361 4.888 4.527 0.000 0.000 0.371 80 F C -1.138 174.651 175.800 -0.018 0.000 1.083 80 F CA -3.204 54.780 58.000 -0.027 0.000 1.113 80 F CB 0.634 39.605 39.000 -0.048 0.000 1.349 80 F HN -0.136 nan 8.300 nan 0.000 0.470 81 P HA -0.129 nan 4.420 nan 0.000 0.215 81 P C 0.232 177.582 177.300 0.083 0.000 1.157 81 P CA 1.163 64.317 63.100 0.091 0.000 0.863 81 P CB 0.483 32.220 31.700 0.062 0.000 0.787 82 R N 0.332 120.871 120.500 0.064 0.000 2.407 82 R HA 0.270 4.610 4.340 0.000 0.000 0.303 82 R C -1.529 174.748 176.300 -0.037 0.000 0.981 82 R CA -2.192 53.922 56.100 0.023 0.000 0.905 82 R CB 0.352 30.658 30.300 0.011 0.000 1.099 82 R HN 0.152 nan 8.270 nan 0.000 0.459 83 P HA -0.016 nan 4.420 nan 0.000 0.222 83 P C -0.446 176.895 177.300 0.068 0.000 1.157 83 P CA 1.040 64.112 63.100 -0.047 0.000 0.816 83 P CB 0.534 32.172 31.700 -0.104 0.000 0.813 84 H N -3.616 115.527 119.070 0.122 0.000 3.141 84 H HA 0.356 4.912 4.556 0.000 0.000 0.309 84 H C -3.477 171.972 175.328 0.201 0.000 1.083 84 H CA -1.949 54.198 56.048 0.165 0.000 1.466 84 H CB -0.018 29.877 29.762 0.222 0.000 2.095 84 H HN -0.194 nan 8.280 nan 0.000 0.467 85 P HA 0.517 nan 4.420 nan 0.000 0.274 85 P C -0.812 176.684 177.300 0.326 0.000 1.237 85 P CA 0.100 63.343 63.100 0.238 0.000 0.793 85 P CB 1.014 32.819 31.700 0.175 0.000 0.977 86 A N 1.141 124.109 122.820 0.246 0.000 2.604 86 A HA 0.429 4.749 4.320 0.000 0.000 0.295 86 A C -0.379 177.348 177.584 0.239 0.000 1.067 86 A CA -0.365 51.795 52.037 0.206 0.000 0.683 86 A CB 0.970 19.932 19.000 -0.063 0.000 1.281 86 A HN 0.477 nan 8.150 nan 0.000 0.407 87 D N -0.143 120.406 120.400 0.248 0.000 2.461 87 D HA 0.409 5.049 4.640 0.000 0.000 0.266 87 D C 0.769 177.284 176.300 0.358 0.000 1.085 87 D CA 1.412 55.537 54.000 0.208 0.000 0.887 87 D CB 1.532 42.339 40.800 0.011 0.000 1.309 87 D HN 1.323 nan 8.370 nan 0.000 0.498 88 G N 0.887 109.849 108.800 0.271 0.000 2.369 88 G HA2 0.282 4.242 3.960 0.000 0.000 0.295 88 G HA3 0.282 4.242 3.960 0.000 0.000 0.295 88 G C -1.960 172.810 174.900 -0.217 0.000 1.298 88 G CA -0.539 44.678 45.100 0.195 0.000 0.940 88 G HN 0.157 nan 8.290 nan 0.000 0.536 89 L N -1.758 119.337 121.223 -0.214 0.000 2.327 89 L HA 1.018 5.358 4.340 0.000 0.000 0.258 89 L C 0.045 176.782 176.870 -0.222 0.000 1.024 89 L CA -1.140 53.539 54.840 -0.268 0.000 0.825 89 L CB 1.940 43.865 42.059 -0.224 0.000 1.386 89 L HN 1.955 nan 8.230 nan 0.000 0.417 90 V N -1.229 118.601 119.914 -0.139 0.000 3.159 90 V HA 0.699 4.819 4.120 0.000 0.000 0.308 90 V C -1.376 174.855 176.094 0.227 0.000 1.190 90 V CA -0.634 61.653 62.300 -0.022 0.000 1.037 90 V CB 1.868 33.519 31.823 -0.285 0.000 1.060 90 V HN 1.002 nan 8.190 nan 0.000 0.437 91 F N 4.843 124.889 119.950 0.160 0.000 2.458 91 F HA 0.918 5.445 4.527 0.000 0.000 0.336 91 F C -0.965 174.916 175.800 0.134 0.000 1.114 91 F CA -1.207 56.793 58.000 -0.001 0.000 0.987 91 F CB 1.561 40.590 39.000 0.048 0.000 1.130 91 F HN 0.780 nan 8.300 nan 0.000 0.458 92 F N 5.041 124.422 119.950 -0.948 0.000 2.664 92 F HA 0.832 5.359 4.527 0.000 0.000 0.317 92 F C -1.990 173.425 175.800 -0.641 0.000 1.108 92 F CA -2.165 55.494 58.000 -0.568 0.000 0.957 92 F CB 1.129 39.934 39.000 -0.325 0.000 1.365 92 F HN 0.284 nan 8.300 nan 0.000 0.475 93 I N 1.895 122.293 120.570 -0.287 0.000 2.499 93 I HA 0.798 4.968 4.170 0.000 0.000 0.288 93 I C -0.577 175.561 176.117 0.035 0.000 1.048 93 I CA -0.875 60.255 61.300 -0.284 0.000 1.062 93 I CB 1.614 39.545 38.000 -0.115 0.000 1.238 93 I HN 1.058 nan 8.210 nan 0.000 0.426 94 A N 6.862 129.659 122.820 -0.039 0.000 2.602 94 A HA 0.895 5.215 4.320 0.000 0.000 0.290 94 A C -2.990 174.569 177.584 -0.043 0.000 1.114 94 A CA -1.608 50.486 52.037 0.095 0.000 0.683 94 A CB 1.614 20.747 19.000 0.222 0.000 1.281 94 A HN 0.361 nan 8.150 nan 0.000 0.416 95 P HA 0.248 nan 4.420 nan 0.000 0.269 95 P C -2.465 174.749 177.300 -0.143 0.000 1.215 95 P CA -0.607 62.446 63.100 -0.079 0.000 0.780 95 P CB -0.039 31.622 31.700 -0.066 0.000 0.898 96 P HA 0.021 nan 4.420 nan 0.000 0.274 96 P C -0.459 176.767 177.300 -0.122 0.000 1.237 96 P CA -0.031 63.001 63.100 -0.115 0.000 0.793 96 P CB 0.279 31.928 31.700 -0.086 0.000 0.977 97 N N -2.250 116.382 118.700 -0.113 0.000 2.780 97 N HA -0.105 4.635 4.740 0.000 0.000 0.248 97 N C -0.207 175.232 175.510 -0.118 0.000 1.102 97 N CA 0.417 53.409 53.050 -0.097 0.000 0.697 97 N CB -1.481 36.961 38.487 -0.074 0.000 1.028 97 N HN 0.667 nan 8.380 nan 0.000 0.554 98 T N -2.526 111.922 114.554 -0.176 0.000 2.918 98 T HA 0.451 4.801 4.350 0.000 0.000 0.283 98 T C 0.056 174.716 174.700 -0.066 0.000 1.001 98 T CA -0.742 61.223 62.100 -0.225 0.000 1.041 98 T CB 2.328 70.783 68.868 -0.687 0.000 1.028 98 T HN -0.049 nan 8.240 nan 0.000 0.511 99 Q N 0.958 120.776 119.800 0.029 0.000 2.215 99 Q HA 0.382 4.722 4.340 0.000 0.000 0.256 99 Q C -0.084 175.964 176.000 0.080 0.000 0.972 99 Q CA -0.585 55.243 55.803 0.041 0.000 0.889 99 Q CB 1.437 30.192 28.738 0.028 0.000 1.281 99 Q HN 0.823 nan 8.270 nan 0.000 0.456 100 T N 1.094 115.665 114.554 0.028 0.000 2.908 100 T HA 0.221 4.571 4.350 0.000 0.000 0.301 100 T C 0.626 175.316 174.700 -0.017 0.000 1.019 100 T CA 0.281 62.381 62.100 0.000 0.000 1.152 100 T CB 0.352 69.206 68.868 -0.022 0.000 0.966 100 T HN 0.638 nan 8.240 nan 0.000 0.540 101 G N 1.637 110.406 108.800 -0.053 0.000 2.531 101 G HA2 0.418 4.378 3.960 0.000 0.000 0.253 101 G HA3 0.418 4.378 3.960 0.000 0.000 0.253 101 G C -0.102 174.740 174.900 -0.098 0.000 1.439 101 G CA -0.548 44.479 45.100 -0.122 0.000 1.056 101 G HN 0.658 nan 8.290 nan 0.000 0.555 102 E N -0.996 119.132 120.200 -0.119 0.000 2.398 102 E HA 0.434 4.784 4.350 0.000 0.000 0.263 102 E C 0.959 177.587 176.600 0.046 0.000 1.046 102 E CA 0.726 57.096 56.400 -0.050 0.000 0.908 102 E CB 0.721 30.356 29.700 -0.109 0.000 0.963 102 E HN 0.500 nan 8.360 nan 0.000 0.431 103 G N 1.774 110.595 108.800 0.036 0.000 2.783 103 G HA2 0.473 4.433 3.960 0.000 0.000 0.182 103 G HA3 0.473 4.433 3.960 0.000 0.000 0.182 103 G C 0.634 175.548 174.900 0.023 0.000 1.516 103 G CA -0.043 45.066 45.100 0.015 0.000 1.079 103 G HN 0.923 nan 8.290 nan 0.000 0.573 104 G N -0.690 108.074 108.800 -0.060 0.000 2.614 104 G HA2 0.008 3.968 3.960 0.000 0.000 0.303 104 G HA3 0.008 3.968 3.960 0.000 0.000 0.303 104 G C 1.434 176.171 174.900 -0.272 0.000 1.270 104 G CA 1.020 46.035 45.100 -0.142 0.000 0.988 104 G HN 1.768 nan 8.290 nan 0.000 0.551 105 G N -1.349 107.245 108.800 -0.343 0.000 2.708 105 G HA2 0.192 4.152 3.960 0.000 0.000 0.210 105 G HA3 0.192 4.152 3.960 0.000 0.000 0.210 105 G C 1.117 175.546 174.900 -0.784 0.000 1.141 105 G CA 1.492 46.281 45.100 -0.519 0.000 0.788 105 G HN 0.578 nan 8.290 nan 0.000 0.531 106 Y N -1.216 118.914 120.300 -0.283 0.000 2.457 106 Y HA 0.306 4.856 4.550 0.000 0.000 0.263 106 Y C 1.101 176.916 175.900 -0.140 0.000 1.164 106 Y CA -1.520 56.468 58.100 -0.186 0.000 1.274 106 Y CB -0.158 38.300 38.460 -0.004 0.000 1.097 106 Y HN 0.156 nan 8.280 nan 0.000 0.523 107 F N -0.803 119.174 119.950 0.046 0.000 2.993 107 F HA -0.343 4.184 4.527 0.000 0.000 0.323 107 F C 1.747 177.466 175.800 -0.135 0.000 0.708 107 F CA 1.179 59.135 58.000 -0.074 0.000 1.007 107 F CB -1.738 37.191 39.000 -0.118 0.000 1.432 107 F HN 0.167 nan 8.300 nan 0.000 0.336 108 G N 0.084 108.907 108.800 0.038 0.000 2.157 108 G HA2 -0.299 3.661 3.960 0.000 0.000 0.239 108 G HA3 -0.299 3.661 3.960 0.000 0.000 0.239 108 G C 0.712 175.510 174.900 -0.170 0.000 0.982 108 G CA 0.404 45.468 45.100 -0.058 0.000 0.650 108 G HN 1.019 nan 8.290 nan 0.000 0.527 109 I N -3.849 116.589 120.570 -0.220 0.000 4.187 109 I HA 0.558 4.729 4.170 0.000 0.000 0.326 109 I C 0.749 176.669 176.117 -0.328 0.000 1.302 109 I CA -0.557 60.491 61.300 -0.420 0.000 1.196 109 I CB 0.385 37.871 38.000 -0.857 0.000 1.095 109 I HN 0.056 nan 8.210 nan 0.000 0.411 110 Y N 3.084 123.216 120.300 -0.281 0.000 2.330 110 Y HA 0.465 5.015 4.550 0.000 0.000 0.336 110 Y C -0.583 175.104 175.900 -0.353 0.000 1.036 110 Y CA -1.292 56.657 58.100 -0.252 0.000 1.125 110 Y CB 1.030 39.456 38.460 -0.057 0.000 1.194 110 Y HN 0.115 nan 8.280 nan 0.000 0.469 111 N N 7.591 125.616 118.700 -1.126 0.000 2.573 111 N HA 0.307 5.048 4.740 0.000 0.000 0.262 111 N C -2.445 172.458 175.510 -1.012 0.000 1.029 111 N CA -2.055 50.486 53.050 -0.847 0.000 0.882 111 N CB 1.691 39.859 38.487 -0.532 0.000 1.204 111 N HN 0.361 nan 8.380 nan 0.000 0.519 112 P HA -0.134 nan 4.420 nan 0.000 0.216 112 P C 1.691 178.805 177.300 -0.311 0.000 1.150 112 P CA 1.003 63.794 63.100 -0.515 0.000 0.837 112 P CB 0.209 31.751 31.700 -0.264 0.000 0.786 113 L N -1.031 120.032 121.223 -0.266 0.000 2.265 113 L HA 0.063 4.403 4.340 0.000 0.000 0.215 113 L C 1.289 178.066 176.870 -0.155 0.000 1.117 113 L CA 2.107 56.846 54.840 -0.168 0.000 0.782 113 L CB -1.717 40.261 42.059 -0.135 0.000 0.914 113 L HN 0.288 nan 8.230 nan 0.000 0.441 114 S N -2.495 113.076 115.700 -0.215 0.000 2.769 114 S HA 0.484 4.954 4.470 0.000 0.000 0.150 114 S C -3.272 171.194 174.600 -0.223 0.000 1.034 114 S CA -0.857 57.251 58.200 -0.154 0.000 1.096 114 S CB 0.139 63.292 63.200 -0.077 0.000 1.567 114 S HN 0.214 nan 8.310 nan 0.000 0.435 115 P HA 0.340 nan 4.420 nan 0.000 0.268 115 P C -0.831 176.396 177.300 -0.121 0.000 1.204 115 P CA -0.003 62.893 63.100 -0.340 0.000 0.768 115 P CB -0.063 31.523 31.700 -0.189 0.000 0.842 116 Y N 1.817 122.132 120.300 0.025 0.000 2.524 116 Y HA 0.740 5.290 4.550 0.000 0.000 0.344 116 Y C -2.700 173.288 175.900 0.147 0.000 1.012 116 Y CA -3.928 54.216 58.100 0.073 0.000 1.068 116 Y CB -0.226 38.277 38.460 0.072 0.000 1.249 116 Y HN 0.237 nan 8.280 nan 0.000 0.468 117 P HA 0.325 nan 4.420 nan 0.000 0.272 117 P C -1.101 176.433 177.300 0.389 0.000 1.223 117 P CA 0.261 63.478 63.100 0.195 0.000 0.784 117 P CB 0.937 32.707 31.700 0.116 0.000 0.923 118 F N -1.305 118.775 119.950 0.218 0.000 2.744 118 F HA 0.557 5.084 4.527 0.000 0.000 0.311 118 F C -2.221 173.676 175.800 0.161 0.000 1.144 118 F CA -1.368 56.767 58.000 0.226 0.000 0.938 118 F CB 0.473 39.669 39.000 0.327 0.000 1.292 118 F HN 0.064 nan 8.300 nan 0.000 0.444 119 V N 2.114 122.325 119.914 0.495 0.000 2.487 119 V HA 0.954 5.075 4.120 0.000 0.000 0.298 119 V C -0.382 175.987 176.094 0.459 0.000 1.028 119 V CA -0.157 62.362 62.300 0.366 0.000 0.860 119 V CB 1.078 33.026 31.823 0.207 0.000 0.991 119 V HN 1.355 nan 8.190 nan 0.000 0.427 120 A N 4.083 127.176 122.820 0.454 0.000 2.539 120 A HA 0.908 5.229 4.320 0.000 0.000 0.296 120 A C -1.420 176.327 177.584 0.272 0.000 1.073 120 A CA -0.585 51.658 52.037 0.344 0.000 0.700 120 A CB 2.220 21.359 19.000 0.232 0.000 1.296 120 A HN 0.630 nan 8.150 nan 0.000 0.405 121 V N 2.372 122.449 119.914 0.271 0.000 2.378 121 V HA 0.422 4.543 4.120 0.000 0.000 0.288 121 V C -0.044 176.005 176.094 -0.076 0.000 1.016 121 V CA -0.360 62.023 62.300 0.138 0.000 0.840 121 V CB 1.058 33.042 31.823 0.268 0.000 0.994 121 V HN 1.007 nan 8.190 nan 0.000 0.431 122 E N 4.071 124.109 120.200 -0.269 0.000 2.222 122 E HA 0.647 4.997 4.350 0.000 0.000 0.272 122 E C -1.565 174.621 176.600 -0.690 0.000 0.982 122 E CA -0.721 55.413 56.400 -0.445 0.000 0.842 122 E CB 1.738 31.198 29.700 -0.400 0.000 1.144 122 E HN 0.412 nan 8.360 nan 0.000 0.397 123 F N 1.556 121.440 119.950 -0.110 0.000 2.451 123 F HA 0.220 4.747 4.527 0.000 0.000 0.367 123 F C -0.293 175.526 175.800 0.031 0.000 1.100 123 F CA -0.922 57.121 58.000 0.072 0.000 1.171 123 F CB 1.118 40.096 39.000 -0.035 0.000 1.405 123 F HN 0.442 nan 8.300 nan 0.000 0.482 124 D N 1.347 121.761 120.400 0.022 0.000 2.312 124 D HA 0.158 4.798 4.640 0.000 0.000 0.252 124 D C 1.029 177.305 176.300 -0.040 0.000 1.150 124 D CA 0.257 54.263 54.000 0.010 0.000 0.870 124 D CB 1.537 42.180 40.800 -0.261 0.000 1.153 124 D HN 0.563 nan 8.370 nan 0.000 0.457 125 T N 0.655 115.294 114.554 0.142 0.000 2.985 125 T HA 0.176 4.526 4.350 0.000 0.000 0.254 125 T C 0.389 175.183 174.700 0.156 0.000 1.021 125 T CA -0.430 61.743 62.100 0.122 0.000 0.957 125 T CB -0.012 68.987 68.868 0.219 0.000 1.047 125 T HN 0.225 nan 8.240 nan 0.000 0.511 126 F N 2.219 122.175 119.950 0.010 0.000 2.495 126 F HA 0.646 5.173 4.527 0.000 0.000 0.327 126 F C -0.142 175.590 175.800 -0.114 0.000 1.103 126 F CA -1.761 56.216 58.000 -0.039 0.000 0.949 126 F CB 1.753 40.734 39.000 -0.032 0.000 1.142 126 F HN -0.134 nan 8.300 nan 0.000 0.457 127 R N 5.109 124.992 120.500 -1.028 0.000 2.235 127 R HA 0.323 4.663 4.340 0.000 0.000 0.338 127 R C -0.869 174.831 176.300 -1.001 0.000 1.087 127 R CA -0.283 55.353 56.100 -0.773 0.000 0.948 127 R CB -0.171 29.810 30.300 -0.531 0.000 1.099 127 R HN 0.801 nan 8.270 nan 0.000 0.483 128 N N 0.266 118.489 118.700 -0.794 0.000 2.364 128 N HA 0.033 4.773 4.740 0.000 0.000 0.264 128 N C 1.227 176.259 175.510 -0.796 0.000 1.263 128 N CA 0.076 52.572 53.050 -0.924 0.000 0.959 128 N CB 0.773 38.169 38.487 -1.819 0.000 1.204 128 N HN 0.549 nan 8.380 nan 0.000 0.550 129 T N -2.700 111.472 114.554 -0.636 0.000 2.803 129 T HA -0.181 4.169 4.350 0.000 0.000 0.269 129 T C 1.250 175.857 174.700 -0.155 0.000 1.052 129 T CA 1.322 63.254 62.100 -0.280 0.000 1.136 129 T CB -0.499 68.320 68.868 -0.082 0.000 0.864 129 T HN 0.794 nan 8.240 nan 0.000 0.467 130 W N 1.308 122.575 121.300 -0.055 0.000 3.290 130 W HA 0.528 5.188 4.660 0.000 0.000 0.287 130 W C -0.721 175.773 176.519 -0.042 0.000 1.288 130 W CA -1.261 56.057 57.345 -0.045 0.000 1.725 130 W CB -0.205 29.229 29.460 -0.042 0.000 1.103 130 W HN -0.086 nan 8.180 nan 0.000 0.670 131 D N 2.335 122.616 120.400 -0.198 0.000 2.217 131 D HA 0.315 4.955 4.640 0.000 0.000 0.248 131 D C -1.980 174.246 176.300 -0.124 0.000 1.008 131 D CA -1.635 52.311 54.000 -0.090 0.000 0.914 131 D CB 1.778 42.510 40.800 -0.113 0.000 1.182 131 D HN -0.135 nan 8.370 nan 0.000 0.451 132 P HA 0.155 nan 4.420 nan 0.000 0.301 132 P C -0.565 176.653 177.300 -0.138 0.000 1.309 132 P CA -0.604 62.384 63.100 -0.186 0.000 0.782 132 P CB 0.765 32.309 31.700 -0.259 0.000 1.282 133 Q N 0.478 120.223 119.800 -0.092 0.000 2.369 133 Q HA 0.134 4.474 4.340 0.000 0.000 0.295 133 Q C -0.439 175.605 176.000 0.073 0.000 1.075 133 Q CA 0.152 55.929 55.803 -0.043 0.000 0.941 133 Q CB -0.311 28.402 28.738 -0.042 0.000 1.260 133 Q HN 0.313 nan 8.270 nan 0.000 0.417 134 I N -1.098 119.491 120.570 0.031 0.000 2.863 134 I HA 0.651 4.821 4.170 0.000 0.000 0.311 134 I C -2.614 173.423 176.117 -0.133 0.000 1.026 134 I CA -3.162 58.146 61.300 0.013 0.000 1.077 134 I CB 0.714 38.676 38.000 -0.063 0.000 1.262 134 I HN 0.531 nan 8.210 nan 0.000 0.461 135 P HA 0.389 nan 4.420 nan 0.000 0.276 135 P C -1.276 175.714 177.300 -0.516 0.000 1.244 135 P CA 0.003 62.783 63.100 -0.532 0.000 0.801 135 P CB 0.427 31.532 31.700 -0.992 0.000 1.006 136 H N -1.112 117.804 119.070 -0.257 0.000 3.037 136 H HA 0.497 5.053 4.556 0.000 0.000 0.355 136 H C -1.201 174.301 175.328 0.290 0.000 1.263 136 H CA -0.912 55.152 56.048 0.026 0.000 1.129 136 H CB 0.572 30.350 29.762 0.026 0.000 1.861 136 H HN 0.165 nan 8.280 nan 0.000 0.546 137 I N 1.089 121.926 120.570 0.445 0.000 2.428 137 I HA 0.531 4.701 4.170 0.000 0.000 0.296 137 I C 0.551 176.767 176.117 0.165 0.000 0.985 137 I CA -0.359 61.023 61.300 0.137 0.000 1.260 137 I CB 1.788 39.849 38.000 0.102 0.000 1.389 137 I HN 0.776 nan 8.210 nan 0.000 0.484 138 G N 5.819 114.644 108.800 0.042 0.000 2.696 138 G HA2 0.691 4.651 3.960 0.000 0.000 0.295 138 G HA3 0.691 4.651 3.960 0.000 0.000 0.295 138 G C -1.252 173.692 174.900 0.073 0.000 1.398 138 G CA -0.507 44.672 45.100 0.132 0.000 0.920 138 G HN 0.448 nan 8.290 nan 0.000 0.492 139 I N 1.802 122.437 120.570 0.109 0.000 2.330 139 I HA 0.282 4.452 4.170 0.000 0.000 0.289 139 I C -1.012 175.189 176.117 0.141 0.000 1.001 139 I CA -0.724 60.651 61.300 0.125 0.000 1.193 139 I CB 1.769 39.842 38.000 0.122 0.000 1.345 139 I HN 0.232 nan 8.210 nan 0.000 0.461 140 D N 6.472 126.984 120.400 0.188 0.000 2.278 140 D HA 0.440 5.080 4.640 0.000 0.000 0.245 140 D C -0.639 175.764 176.300 0.171 0.000 1.052 140 D CA -0.236 53.893 54.000 0.215 0.000 0.834 140 D CB 2.876 43.900 40.800 0.373 0.000 1.194 140 D HN 0.030 nan 8.370 nan 0.000 0.481 141 V N 3.618 123.530 119.914 -0.003 0.000 2.380 141 V HA 0.211 4.331 4.120 0.000 0.000 0.286 141 V C 0.291 176.153 176.094 -0.386 0.000 1.015 141 V CA -0.837 61.376 62.300 -0.145 0.000 0.834 141 V CB 0.936 32.720 31.823 -0.064 0.000 1.009 141 V HN 0.556 nan 8.190 nan 0.000 0.428 142 N N 1.855 120.008 118.700 -0.912 0.000 2.778 142 N HA -0.185 4.555 4.740 0.000 0.000 0.249 142 N C 0.111 175.224 175.510 -0.662 0.000 1.069 142 N CA 1.706 54.182 53.050 -0.956 0.000 0.831 142 N CB -0.663 37.595 38.487 -0.381 0.000 1.142 142 N HN 0.950 nan 8.380 nan 0.000 0.573 143 S N -1.707 113.704 115.700 -0.483 0.000 2.578 143 S HA 0.411 4.881 4.470 0.000 0.000 0.272 143 S C 0.429 175.068 174.600 0.064 0.000 1.145 143 S CA -0.187 57.911 58.200 -0.170 0.000 0.835 143 S CB 1.240 64.287 63.200 -0.254 0.000 1.104 143 S HN 0.350 nan 8.310 nan 0.000 0.458 144 V N 1.139 121.010 119.914 -0.071 0.000 3.646 144 V HA 0.512 4.632 4.120 0.000 0.000 0.277 144 V C 0.456 176.489 176.094 -0.102 0.000 1.274 144 V CA 0.341 62.651 62.300 0.017 0.000 1.164 144 V CB -0.932 30.849 31.823 -0.069 0.000 0.926 144 V HN 0.646 nan 8.190 nan 0.000 0.442 145 I N 2.305 122.756 120.570 -0.198 0.000 2.268 145 I HA 0.242 4.413 4.170 0.000 0.000 0.290 145 I C 0.560 176.688 176.117 0.018 0.000 1.125 145 I CA -0.075 61.164 61.300 -0.102 0.000 1.236 145 I CB 0.341 38.246 38.000 -0.158 0.000 1.469 145 I HN 0.162 nan 8.210 nan 0.000 0.512 146 S N 2.876 118.640 115.700 0.108 0.000 2.554 146 S HA -0.073 4.398 4.470 0.000 0.000 0.290 146 S C 1.647 176.286 174.600 0.065 0.000 1.309 146 S CA 0.234 58.499 58.200 0.108 0.000 1.047 146 S CB 0.764 64.053 63.200 0.148 0.000 0.828 146 S HN 0.786 nan 8.310 nan 0.000 0.509 147 T N -0.246 114.344 114.554 0.060 0.000 2.896 147 T HA 0.146 4.496 4.350 0.000 0.000 0.263 147 T C 0.420 175.148 174.700 0.047 0.000 1.050 147 T CA 0.614 62.740 62.100 0.043 0.000 1.140 147 T CB -0.015 68.879 68.868 0.044 0.000 0.877 147 T HN 0.378 nan 8.240 nan 0.000 0.457 148 K N 0.037 120.475 120.400 0.063 0.000 2.477 148 K HA 0.713 5.033 4.320 0.000 0.000 0.255 148 K C -1.414 175.230 176.600 0.073 0.000 0.952 148 K CA -0.432 55.892 56.287 0.062 0.000 0.826 148 K CB 2.658 35.201 32.500 0.071 0.000 1.331 148 K HN 0.087 nan 8.250 nan 0.000 0.437 149 T N 0.510 115.100 114.554 0.060 0.000 2.923 149 T HA 0.569 4.919 4.350 0.000 0.000 0.311 149 T C -1.860 172.891 174.700 0.086 0.000 1.183 149 T CA -0.643 61.498 62.100 0.067 0.000 1.020 149 T CB 1.708 70.546 68.868 -0.049 0.000 1.165 149 T HN 0.277 nan 8.240 nan 0.000 0.482 150 V N 4.566 124.571 119.914 0.151 0.000 2.733 150 V HA 0.694 4.814 4.120 0.000 0.000 0.306 150 V C -2.605 173.631 176.094 0.238 0.000 1.084 150 V CA -2.354 60.054 62.300 0.180 0.000 0.905 150 V CB 2.565 34.519 31.823 0.217 0.000 1.010 150 V HN 0.675 nan 8.190 nan 0.000 0.424 151 P HA 0.430 nan 4.420 nan 0.000 0.276 151 P C -1.383 176.000 177.300 0.139 0.000 1.244 151 P CA -0.026 63.154 63.100 0.134 0.000 0.801 151 P CB 1.097 32.843 31.700 0.076 0.000 1.006 152 F N -2.220 117.674 119.950 -0.094 0.000 2.645 152 F HA 0.603 5.130 4.527 0.000 0.000 0.310 152 F C -1.265 174.428 175.800 -0.179 0.000 1.102 152 F CA -0.974 56.730 58.000 -0.492 0.000 0.952 152 F CB 0.776 39.215 39.000 -0.935 0.000 1.326 152 F HN 0.030 nan 8.300 nan 0.000 0.456 153 T N 3.991 118.616 114.554 0.119 0.000 2.756 153 T HA 0.480 4.830 4.350 0.000 0.000 0.290 153 T C -0.591 174.178 174.700 0.116 0.000 0.985 153 T CA -0.344 61.806 62.100 0.083 0.000 0.955 153 T CB 0.952 69.894 68.868 0.124 0.000 0.930 153 T HN 0.755 nan 8.240 nan 0.000 0.451 154 L N 3.369 124.628 121.223 0.060 0.000 2.426 154 L HA 0.333 4.673 4.340 0.000 0.000 0.271 154 L C 0.246 176.899 176.870 -0.361 0.000 1.169 154 L CA -0.073 54.754 54.840 -0.023 0.000 0.836 154 L CB 0.572 42.755 42.059 0.207 0.000 1.112 154 L HN 0.483 nan 8.230 nan 0.000 0.465 155 D N 3.762 123.729 120.400 -0.722 0.000 2.479 155 D HA 0.050 4.690 4.640 0.000 0.000 0.218 155 D C -0.296 175.917 176.300 -0.145 0.000 1.131 155 D CA -0.283 53.457 54.000 -0.433 0.000 0.916 155 D CB -0.166 40.353 40.800 -0.468 0.000 1.022 155 D HN 0.466 nan 8.370 nan 0.000 0.515 156 N N 2.715 121.368 118.700 -0.077 0.000 2.332 156 N HA 0.001 4.741 4.740 0.000 0.000 0.274 156 N C 1.358 176.862 175.510 -0.009 0.000 1.351 156 N CA 1.596 54.635 53.050 -0.019 0.000 0.875 156 N CB 0.264 38.738 38.487 -0.023 0.000 1.140 156 N HN 0.742 nan 8.380 nan 0.000 0.489 157 G N 1.878 110.688 108.800 0.017 0.000 2.189 157 G HA2 -0.238 3.722 3.960 0.000 0.000 0.267 157 G HA3 -0.238 3.722 3.960 0.000 0.000 0.267 157 G C 0.603 175.517 174.900 0.024 0.000 0.975 157 G CA 0.567 45.676 45.100 0.014 0.000 0.644 157 G HN 0.888 nan 8.290 nan 0.000 0.537 158 G N -0.833 107.983 108.800 0.027 0.000 2.588 158 G HA2 0.598 4.558 3.960 0.000 0.000 0.281 158 G HA3 0.598 4.558 3.960 0.000 0.000 0.281 158 G C 0.100 175.033 174.900 0.054 0.000 1.236 158 G CA -0.640 44.483 45.100 0.038 0.000 0.969 158 G HN 0.577 nan 8.290 nan 0.000 0.504 159 I N 0.476 121.069 120.570 0.039 0.000 2.428 159 I HA 0.502 4.672 4.170 0.000 0.000 0.296 159 I C 0.458 176.503 176.117 -0.119 0.000 0.985 159 I CA -0.459 60.812 61.300 -0.049 0.000 1.260 159 I CB 1.814 39.786 38.000 -0.046 0.000 1.389 159 I HN 0.488 nan 8.210 nan 0.000 0.484 160 A N 5.914 128.452 122.820 -0.470 0.000 2.356 160 A HA 0.649 4.969 4.320 0.000 0.000 0.310 160 A C -1.007 176.108 177.584 -0.782 0.000 1.075 160 A CA -0.770 50.730 52.037 -0.896 0.000 0.746 160 A CB 0.888 18.876 19.000 -1.687 0.000 1.221 160 A HN 0.672 nan 8.150 nan 0.000 0.443 161 N N 0.898 119.221 118.700 -0.629 0.000 2.400 161 N HA 0.567 5.307 4.740 0.000 0.000 0.288 161 N C -1.042 174.161 175.510 -0.511 0.000 1.024 161 N CA -0.215 52.562 53.050 -0.454 0.000 0.894 161 N CB 1.974 40.290 38.487 -0.284 0.000 1.173 161 N HN 0.324 nan 8.380 nan 0.000 0.487 162 V N 1.622 121.196 119.914 -0.567 0.000 2.604 162 V HA 0.530 4.650 4.120 0.000 0.000 0.305 162 V C -0.221 175.606 176.094 -0.446 0.000 1.043 162 V CA -0.792 61.154 62.300 -0.590 0.000 0.888 162 V CB 2.273 33.456 31.823 -1.067 0.000 0.995 162 V HN 0.291 nan 8.190 nan 0.000 0.429 163 V N 5.609 125.368 119.914 -0.258 0.000 2.525 163 V HA 0.543 4.663 4.120 0.000 0.000 0.299 163 V C -0.534 175.482 176.094 -0.130 0.000 1.034 163 V CA -0.322 61.874 62.300 -0.174 0.000 0.863 163 V CB 1.867 33.604 31.823 -0.142 0.000 0.999 163 V HN 0.695 nan 8.190 nan 0.000 0.423 164 I N 4.612 125.124 120.570 -0.097 0.000 2.406 164 I HA 0.561 4.731 4.170 0.000 0.000 0.290 164 I C -0.336 175.673 176.117 -0.181 0.000 0.999 164 I CA -0.592 60.664 61.300 -0.073 0.000 1.124 164 I CB 1.906 39.931 38.000 0.042 0.000 1.289 164 I HN 0.514 nan 8.210 nan 0.000 0.441 165 K N 5.694 125.863 120.400 -0.385 0.000 2.378 165 K HA 0.456 4.776 4.320 0.000 0.000 0.252 165 K C -1.947 174.394 176.600 -0.431 0.000 0.931 165 K CA -0.668 55.295 56.287 -0.540 0.000 0.794 165 K CB 2.238 34.253 32.500 -0.809 0.000 1.181 165 K HN 0.470 nan 8.250 nan 0.000 0.425 166 Y N 2.403 122.305 120.300 -0.662 0.000 2.338 166 Y HA 0.314 4.864 4.550 0.000 0.000 0.333 166 Y C -1.528 174.217 175.900 -0.259 0.000 0.968 166 Y CA -1.044 56.771 58.100 -0.475 0.000 1.123 166 Y CB 1.612 39.561 38.460 -0.852 0.000 1.165 166 Y HN 0.680 nan 8.280 nan 0.000 0.452 167 D N 4.454 124.449 120.400 -0.675 0.000 2.414 167 D HA 0.496 5.136 4.640 0.000 0.000 0.232 167 D C 0.543 176.431 176.300 -0.687 0.000 1.070 167 D CA 0.178 53.888 54.000 -0.483 0.000 0.839 167 D CB 1.632 42.291 40.800 -0.236 0.000 1.079 167 D HN 0.706 nan 8.370 nan 0.000 0.521 168 A N 2.920 125.459 122.820 -0.468 0.000 1.933 168 A HA -0.168 4.152 4.320 0.000 0.000 0.218 168 A C 2.162 179.648 177.584 -0.164 0.000 1.175 168 A CA 1.903 53.780 52.037 -0.267 0.000 0.628 168 A CB -0.768 18.231 19.000 -0.002 0.000 0.814 168 A HN 0.639 nan 8.150 nan 0.000 0.444 169 S N -0.310 115.309 115.700 -0.134 0.000 2.399 169 S HA -0.173 4.297 4.470 0.000 0.000 0.231 169 S C 1.777 176.318 174.600 -0.098 0.000 1.022 169 S CA 2.073 60.221 58.200 -0.087 0.000 0.983 169 S CB -1.080 62.078 63.200 -0.072 0.000 0.803 169 S HN 0.838 nan 8.310 nan 0.000 0.480 170 T N -2.120 112.346 114.554 -0.146 0.000 3.014 170 T HA 0.356 4.707 4.350 0.000 0.000 0.250 170 T C 0.580 175.206 174.700 -0.124 0.000 1.060 170 T CA 0.156 62.181 62.100 -0.125 0.000 1.040 170 T CB -0.435 68.351 68.868 -0.136 0.000 0.971 170 T HN 0.461 nan 8.240 nan 0.000 0.497 171 K N 0.596 120.872 120.400 -0.207 0.000 3.391 171 K HA -0.113 4.207 4.320 0.000 0.000 0.307 171 K C -0.537 176.036 176.600 -0.045 0.000 1.304 171 K CA 0.489 56.703 56.287 -0.122 0.000 0.904 171 K CB -2.175 30.342 32.500 0.029 0.000 1.293 171 K HN 0.543 nan 8.250 nan 0.000 0.470 172 I N 1.669 122.140 120.570 -0.166 0.000 2.371 172 I HA 0.167 4.337 4.170 0.000 0.000 0.290 172 I C 0.093 176.283 176.117 0.122 0.000 1.028 172 I CA -0.899 60.382 61.300 -0.031 0.000 1.345 172 I CB 0.780 38.700 38.000 -0.133 0.000 1.407 172 I HN -0.020 nan 8.210 nan 0.000 0.501 173 L N 8.434 129.826 121.223 0.282 0.000 2.276 173 L HA 0.418 4.758 4.340 0.000 0.000 0.286 173 L C -0.632 176.427 176.870 0.315 0.000 1.024 173 L CA 0.003 55.067 54.840 0.372 0.000 0.826 173 L CB 0.373 42.639 42.059 0.345 0.000 1.211 173 L HN 0.601 nan 8.230 nan 0.000 0.422 174 H N 3.211 122.312 119.070 0.052 0.000 2.529 174 H HA 0.758 5.314 4.556 0.000 0.000 0.348 174 H C -0.886 174.470 175.328 0.046 0.000 1.079 174 H CA -1.321 54.751 56.048 0.041 0.000 1.198 174 H CB 1.812 31.578 29.762 0.007 0.000 1.521 174 H HN 0.464 nan 8.280 nan 0.000 0.514 175 V N 2.949 122.936 119.914 0.123 0.000 2.680 175 V HA 0.679 4.799 4.120 0.000 0.000 0.309 175 V C -1.211 174.931 176.094 0.079 0.000 1.052 175 V CA -0.636 61.706 62.300 0.070 0.000 0.908 175 V CB 1.719 33.617 31.823 0.126 0.000 1.001 175 V HN 0.690 nan 8.190 nan 0.000 0.431 176 V N 6.452 126.382 119.914 0.027 0.000 2.604 176 V HA 0.608 4.728 4.120 0.000 0.000 0.305 176 V C -0.628 175.450 176.094 -0.026 0.000 1.043 176 V CA -0.576 61.735 62.300 0.018 0.000 0.888 176 V CB 1.507 33.316 31.823 -0.023 0.000 0.995 176 V HN 0.962 nan 8.190 nan 0.000 0.429 177 L N 6.148 127.372 121.223 0.002 0.000 2.349 177 L HA 0.852 5.192 4.340 0.000 0.000 0.278 177 L C -0.893 175.872 176.870 -0.175 0.000 0.996 177 L CA -0.058 54.703 54.840 -0.133 0.000 0.825 177 L CB 1.806 43.829 42.059 -0.061 0.000 1.243 177 L HN 0.449 nan 8.230 nan 0.000 0.412 178 V N 5.317 125.002 119.914 -0.381 0.000 2.709 178 V HA 0.479 4.599 4.120 0.000 0.000 0.308 178 V C -0.950 174.856 176.094 -0.479 0.000 1.062 178 V CA -0.335 61.787 62.300 -0.296 0.000 0.901 178 V CB 1.793 33.507 31.823 -0.181 0.000 1.003 178 V HN 0.536 nan 8.190 nan 0.000 0.425 179 F N 6.185 126.115 119.950 -0.032 0.000 2.307 179 F HA 0.411 4.938 4.527 0.000 0.000 0.369 179 F C -1.073 174.703 175.800 -0.040 0.000 1.076 179 F CA -2.286 55.684 58.000 -0.050 0.000 1.149 179 F CB 1.515 40.530 39.000 0.025 0.000 1.410 179 F HN 0.367 nan 8.300 nan 0.000 0.481 180 P HA -0.205 nan 4.420 nan 0.000 0.216 180 P C 1.405 178.737 177.300 0.052 0.000 1.150 180 P CA 1.452 64.570 63.100 0.030 0.000 0.843 180 P CB 0.357 32.050 31.700 -0.012 0.000 0.787 181 S N -0.475 115.268 115.700 0.071 0.000 2.423 181 S HA -0.007 4.463 4.470 0.000 0.000 0.231 181 S C 1.905 176.536 174.600 0.052 0.000 1.014 181 S CA 0.897 59.127 58.200 0.050 0.000 0.965 181 S CB -0.588 62.637 63.200 0.041 0.000 0.785 181 S HN 0.184 nan 8.310 nan 0.000 0.495 182 L N -0.339 120.936 121.223 0.086 0.000 2.556 182 L HA 0.296 4.637 4.340 0.000 0.000 0.226 182 L C 1.672 178.585 176.870 0.072 0.000 1.089 182 L CA 0.376 55.260 54.840 0.074 0.000 0.864 182 L CB -0.232 41.879 42.059 0.086 0.000 1.067 182 L HN 0.426 nan 8.230 nan 0.000 0.477 183 G N 1.282 110.128 108.800 0.077 0.000 2.153 183 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 183 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 183 G C 0.405 175.322 174.900 0.027 0.000 0.994 183 G CA 0.543 45.666 45.100 0.039 0.000 0.698 183 G HN 0.400 nan 8.290 nan 0.000 0.521 184 T N -1.075 113.528 114.554 0.082 0.000 2.909 184 T HA 0.721 5.071 4.350 0.000 0.000 0.289 184 T C 0.183 174.826 174.700 -0.095 0.000 1.005 184 T CA -0.570 61.529 62.100 -0.001 0.000 1.084 184 T CB 2.327 71.279 68.868 0.141 0.000 0.975 184 T HN 0.557 nan 8.240 nan 0.000 0.509 185 I N 2.063 122.431 120.570 -0.338 0.000 2.499 185 I HA 0.392 4.562 4.170 0.000 0.000 0.288 185 I C -1.351 174.468 176.117 -0.497 0.000 1.048 185 I CA -1.127 60.006 61.300 -0.280 0.000 1.062 185 I CB 1.784 39.694 38.000 -0.150 0.000 1.238 185 I HN 0.659 nan 8.210 nan 0.000 0.426 186 Y N 3.113 123.445 120.300 0.053 0.000 2.409 186 Y HA 0.591 5.141 4.550 0.000 0.000 0.343 186 Y C 0.268 176.210 175.900 0.070 0.000 0.973 186 Y CA -0.765 57.393 58.100 0.097 0.000 1.064 186 Y CB 2.365 40.919 38.460 0.156 0.000 1.207 186 Y HN 0.394 nan 8.280 nan 0.000 0.452 187 T N 4.719 119.399 114.554 0.210 0.000 2.893 187 T HA 0.767 5.117 4.350 0.000 0.000 0.293 187 T C -1.609 173.185 174.700 0.157 0.000 1.027 187 T CA -0.529 61.662 62.100 0.151 0.000 0.988 187 T CB 0.849 69.774 68.868 0.095 0.000 1.043 187 T HN 0.677 nan 8.240 nan 0.000 0.461 188 I N 2.950 123.607 120.570 0.146 0.000 2.752 188 I HA 0.788 4.958 4.170 0.000 0.000 0.295 188 I C -1.584 174.613 176.117 0.134 0.000 1.219 188 I CA -0.605 60.775 61.300 0.134 0.000 1.030 188 I CB 1.813 39.897 38.000 0.140 0.000 1.259 188 I HN 0.906 nan 8.210 nan 0.000 0.423 189 A N 4.728 127.616 122.820 0.114 0.000 2.587 189 A HA 0.842 5.162 4.320 0.000 0.000 0.293 189 A C -1.878 175.762 177.584 0.094 0.000 1.087 189 A CA -0.384 51.725 52.037 0.119 0.000 0.692 189 A CB 2.016 21.069 19.000 0.089 0.000 1.291 189 A HN 0.685 nan 8.150 nan 0.000 0.407 190 D N -0.419 120.044 120.400 0.104 0.000 2.671 190 D HA 0.449 5.089 4.640 0.000 0.000 0.273 190 D C -1.447 174.914 176.300 0.102 0.000 1.264 190 D CA -0.275 53.778 54.000 0.088 0.000 0.788 190 D CB 1.432 42.287 40.800 0.091 0.000 1.324 190 D HN 0.454 nan 8.370 nan 0.000 0.424 191 I N 1.126 121.744 120.570 0.081 0.000 2.331 191 I HA 0.434 4.604 4.170 0.000 0.000 0.292 191 I C -0.335 175.850 176.117 0.113 0.000 0.998 191 I CA -0.619 60.736 61.300 0.091 0.000 1.267 191 I CB 1.515 39.545 38.000 0.049 0.000 1.386 191 I HN 0.018 nan 8.210 nan 0.000 0.476 192 V N 4.787 124.808 119.914 0.179 0.000 2.668 192 V HA 0.241 4.361 4.120 0.000 0.000 0.304 192 V C -0.771 175.430 176.094 0.179 0.000 1.071 192 V CA -0.667 61.723 62.300 0.149 0.000 0.894 192 V CB 2.129 34.032 31.823 0.133 0.000 1.008 192 V HN 0.609 nan 8.190 nan 0.000 0.425 193 D N 3.968 124.417 120.400 0.082 0.000 2.479 193 D HA 0.363 5.003 4.640 0.000 0.000 0.218 193 D C 1.144 177.431 176.300 -0.022 0.000 1.131 193 D CA -0.118 53.914 54.000 0.053 0.000 0.916 193 D CB 1.193 41.990 40.800 -0.006 0.000 1.022 193 D HN 0.470 nan 8.370 nan 0.000 0.515 194 L N 2.827 124.040 121.223 -0.017 0.000 2.013 194 L HA -0.209 4.131 4.340 0.000 0.000 0.212 194 L C 2.442 179.191 176.870 -0.201 0.000 1.073 194 L CA 1.183 55.974 54.840 -0.080 0.000 0.753 194 L CB -0.306 41.717 42.059 -0.061 0.000 0.890 194 L HN 0.355 nan 8.230 nan 0.000 0.432 195 K N -0.234 119.923 120.400 -0.406 0.000 2.211 195 K HA -0.261 4.059 4.320 0.000 0.000 0.204 195 K C 2.158 178.361 176.600 -0.662 0.000 1.047 195 K CA 1.410 57.085 56.287 -1.021 0.000 0.935 195 K CB 0.080 32.000 32.500 -0.966 0.000 0.728 195 K HN 0.123 nan 8.250 nan 0.000 0.452 196 Q N -0.200 119.408 119.800 -0.320 0.000 2.331 196 Q HA -0.033 4.307 4.340 0.000 0.000 0.203 196 Q C 1.686 177.634 176.000 -0.087 0.000 0.944 196 Q CA 1.057 56.755 55.803 -0.175 0.000 0.892 196 Q CB 0.650 29.322 28.738 -0.111 0.000 0.983 196 Q HN 0.368 nan 8.270 nan 0.000 0.482 197 V N -3.854 116.021 119.914 -0.065 0.000 3.572 197 V HA 0.402 4.522 4.120 0.000 0.000 0.260 197 V C 0.397 176.521 176.094 0.050 0.000 1.324 197 V CA -0.043 62.251 62.300 -0.009 0.000 1.068 197 V CB 0.295 32.106 31.823 -0.021 0.000 0.837 197 V HN 0.010 nan 8.190 nan 0.000 0.450 198 L N 1.838 123.111 121.223 0.083 0.000 2.319 198 L HA 0.659 5.000 4.340 0.000 0.000 0.267 198 L C -2.415 174.670 176.870 0.358 0.000 1.011 198 L CA -2.135 52.813 54.840 0.179 0.000 0.818 198 L CB 2.260 44.419 42.059 0.167 0.000 1.316 198 L HN -0.004 nan 8.230 nan 0.000 0.432 199 P HA 0.150 nan 4.420 nan 0.000 0.277 199 P C -0.178 177.272 177.300 0.250 0.000 1.271 199 P CA -0.383 62.892 63.100 0.293 0.000 0.795 199 P CB 0.902 32.673 31.700 0.118 0.000 1.101 200 E N -0.550 119.548 120.200 -0.170 0.000 2.118 200 E HA -0.061 4.289 4.350 0.000 0.000 0.195 200 E C 0.298 176.817 176.600 -0.134 0.000 0.992 200 E CA 1.179 57.279 56.400 -0.501 0.000 0.804 200 E CB -0.085 29.210 29.700 -0.675 0.000 0.741 200 E HN 0.324 nan 8.360 nan 0.000 0.458 201 S N 0.100 115.757 115.700 -0.072 0.000 2.472 201 S HA 0.444 4.914 4.470 0.000 0.000 0.303 201 S C -0.360 174.234 174.600 -0.009 0.000 1.099 201 S CA -0.794 57.387 58.200 -0.031 0.000 1.077 201 S CB 1.889 65.059 63.200 -0.049 0.000 1.031 201 S HN 0.166 nan 8.310 nan 0.000 0.487 202 V N 1.312 121.217 119.914 -0.015 0.000 3.165 202 V HA 0.682 4.803 4.120 0.000 0.000 0.309 202 V C -1.098 174.936 176.094 -0.100 0.000 1.267 202 V CA -1.126 61.146 62.300 -0.047 0.000 1.067 202 V CB 1.779 33.585 31.823 -0.028 0.000 1.082 202 V HN 0.796 nan 8.190 nan 0.000 0.451 203 N N -0.526 118.075 118.700 -0.165 0.000 2.319 203 N HA 0.800 5.540 4.740 0.000 0.000 0.305 203 N C -1.116 174.154 175.510 -0.400 0.000 1.103 203 N CA -0.660 52.255 53.050 -0.226 0.000 0.815 203 N CB 2.412 40.769 38.487 -0.217 0.000 1.288 203 N HN 0.947 nan 8.380 nan 0.000 0.493 204 V N -1.344 118.319 119.914 -0.418 0.000 2.769 204 V HA 1.052 5.172 4.120 0.000 0.000 0.312 204 V C 0.244 175.958 176.094 -0.633 0.000 1.061 204 V CA -0.316 61.598 62.300 -0.643 0.000 0.931 204 V CB 1.067 32.593 31.823 -0.495 0.000 1.010 204 V HN 0.845 nan 8.190 nan 0.000 0.433 205 G N 2.069 110.162 108.800 -1.178 0.000 2.356 205 G HA2 0.565 4.525 3.960 0.000 0.000 0.281 205 G HA3 0.565 4.525 3.960 0.000 0.000 0.281 205 G C -1.892 172.269 174.900 -1.231 0.000 1.246 205 G CA -0.630 43.836 45.100 -1.056 0.000 0.889 205 G HN 0.805 nan 8.290 nan 0.000 0.486 206 F N -0.187 119.602 119.950 -0.268 0.000 2.611 206 F HA 0.873 5.400 4.527 0.000 0.000 0.324 206 F C 0.501 176.359 175.800 0.096 0.000 1.061 206 F CA -0.792 57.147 58.000 -0.101 0.000 0.954 206 F CB 2.624 41.433 39.000 -0.318 0.000 1.301 206 F HN 0.575 nan 8.300 nan 0.000 0.482 207 S N 0.498 116.295 115.700 0.160 0.000 2.535 207 S HA 0.874 5.344 4.470 0.000 0.000 0.272 207 S C -1.536 173.017 174.600 -0.078 0.000 1.149 207 S CA -0.262 57.919 58.200 -0.032 0.000 0.888 207 S CB 1.328 64.345 63.200 -0.305 0.000 1.110 207 S HN 1.128 nan 8.310 nan 0.000 0.463 208 A N 2.032 124.801 122.820 -0.085 0.000 2.593 208 A HA 1.051 5.371 4.320 0.000 0.000 0.290 208 A C -0.940 176.587 177.584 -0.096 0.000 1.126 208 A CA -0.234 51.697 52.037 -0.178 0.000 0.695 208 A CB 1.295 20.091 19.000 -0.339 0.000 1.290 208 A HN 1.905 nan 8.150 nan 0.000 0.414 209 A N -0.198 122.547 122.820 -0.125 0.000 2.589 209 A HA 0.846 5.166 4.320 0.000 0.000 0.296 209 A C -0.226 177.401 177.584 0.073 0.000 1.062 209 A CA 0.204 52.239 52.037 -0.004 0.000 0.686 209 A CB 0.837 19.838 19.000 0.001 0.000 1.282 209 A HN 2.057 nan 8.150 nan 0.000 0.404 210 T N -0.807 113.812 114.554 0.107 0.000 2.922 210 T HA 0.716 5.066 4.350 0.000 0.000 0.281 210 T C 0.843 175.571 174.700 0.046 0.000 1.005 210 T CA -0.099 62.092 62.100 0.153 0.000 0.982 210 T CB 0.944 69.926 68.868 0.190 0.000 1.158 210 T HN 1.951 nan 8.240 nan 0.000 0.566 211 G N 0.484 109.324 108.800 0.066 0.000 2.187 211 G HA2 0.210 4.171 3.960 0.000 0.000 0.239 211 G HA3 0.210 4.171 3.960 0.000 0.000 0.239 211 G C -0.246 174.617 174.900 -0.062 0.000 1.200 211 G CA -0.088 45.010 45.100 -0.005 0.000 0.888 211 G HN 0.937 nan 8.290 nan 0.000 0.482 212 D N 2.410 122.722 120.400 -0.146 0.000 2.345 212 D HA 0.280 4.920 4.640 0.000 0.000 0.247 212 D C -0.993 175.167 176.300 -0.234 0.000 1.108 212 D CA -1.655 52.226 54.000 -0.198 0.000 0.894 212 D CB 1.361 42.075 40.800 -0.143 0.000 1.203 212 D HN 0.066 nan 8.370 nan 0.000 0.430 213 P HA -0.193 nan 4.420 nan 0.000 0.217 213 P C 1.202 178.441 177.300 -0.101 0.000 1.148 213 P CA 1.337 64.108 63.100 -0.549 0.000 0.828 213 P CB -0.032 31.296 31.700 -0.620 0.000 0.783 214 S N -1.076 114.575 115.700 -0.083 0.000 2.440 214 S HA -0.135 4.335 4.470 0.000 0.000 0.240 214 S C 2.158 176.782 174.600 0.041 0.000 1.014 214 S CA 1.468 59.662 58.200 -0.009 0.000 0.980 214 S CB -1.832 61.360 63.200 -0.012 0.000 0.775 214 S HN 0.251 nan 8.310 nan 0.000 0.499 215 G N 0.887 109.720 108.800 0.055 0.000 2.650 215 G HA2 0.103 4.063 3.960 0.000 0.000 0.214 215 G HA3 0.103 4.063 3.960 0.000 0.000 0.214 215 G C 0.486 175.485 174.900 0.165 0.000 1.136 215 G CA -0.013 45.150 45.100 0.104 0.000 0.789 215 G HN 0.581 nan 8.290 nan 0.000 0.536 216 K N -0.765 119.773 120.400 0.230 0.000 3.071 216 K HA -0.152 4.168 4.320 0.000 0.000 0.265 216 K C -0.557 176.134 176.600 0.152 0.000 1.060 216 K CA 0.772 57.203 56.287 0.240 0.000 0.767 216 K CB -0.928 31.648 32.500 0.127 0.000 1.241 216 K HN 0.353 nan 8.250 nan 0.000 0.486 217 Q N -0.003 119.918 119.800 0.201 0.000 2.294 217 Q HA 0.217 4.558 4.340 0.000 0.000 0.264 217 Q C 0.277 176.205 176.000 -0.120 0.000 0.992 217 Q CA -0.378 55.408 55.803 -0.029 0.000 0.747 217 Q CB 1.562 30.271 28.738 -0.049 0.000 1.262 217 Q HN 0.165 nan 8.270 nan 0.000 0.452 218 R N 0.760 120.931 120.500 -0.548 0.000 2.236 218 R HA 0.009 4.349 4.340 0.000 0.000 0.208 218 R C 0.771 176.867 176.300 -0.340 0.000 1.036 218 R CA 0.610 56.222 56.100 -0.814 0.000 1.001 218 R CB 0.372 30.043 30.300 -1.048 0.000 0.896 218 R HN 0.366 nan 8.270 nan 0.000 0.464 219 N N 0.770 119.305 118.700 -0.275 0.000 2.467 219 N HA 0.014 4.754 4.740 0.000 0.000 0.184 219 N C 0.038 175.574 175.510 0.044 0.000 1.106 219 N CA 0.350 53.312 53.050 -0.147 0.000 0.892 219 N CB 0.404 38.744 38.487 -0.244 0.000 0.969 219 N HN 0.093 nan 8.380 nan 0.000 0.454 220 A N 0.486 123.307 122.820 0.002 0.000 3.030 220 A HA 0.323 4.643 4.320 0.000 0.000 0.273 220 A C 0.521 178.201 177.584 0.160 0.000 1.841 220 A CA 0.195 52.267 52.037 0.058 0.000 1.479 220 A CB -0.622 18.410 19.000 0.054 0.000 1.048 220 A HN 0.091 nan 8.150 nan 0.000 0.612 221 T N -0.121 114.545 114.554 0.187 0.000 2.739 221 T HA 0.643 4.993 4.350 0.000 0.000 0.303 221 T C -1.461 173.296 174.700 0.095 0.000 1.389 221 T CA 0.085 62.292 62.100 0.180 0.000 1.001 221 T CB 1.373 70.375 68.868 0.225 0.000 1.436 221 T HN 0.926 nan 8.240 nan 0.000 0.500 222 E N -0.289 119.914 120.200 0.004 0.000 2.421 222 E HA 0.401 4.751 4.350 0.000 0.000 0.278 222 E C -1.398 175.015 176.600 -0.312 0.000 1.141 222 E CA -0.990 55.324 56.400 -0.144 0.000 0.880 222 E CB 0.437 30.068 29.700 -0.115 0.000 1.381 222 E HN 0.750 nan 8.360 nan 0.000 0.436 223 T N -1.379 112.971 114.554 -0.340 0.000 2.918 223 T HA 0.561 4.911 4.350 0.000 0.000 0.283 223 T C -0.459 173.889 174.700 -0.587 0.000 1.001 223 T CA -0.508 61.395 62.100 -0.327 0.000 1.041 223 T CB 0.722 69.506 68.868 -0.141 0.000 1.028 223 T HN 0.558 nan 8.240 nan 0.000 0.511 224 H N 0.117 119.196 119.070 0.015 0.000 2.538 224 H HA 0.357 4.913 4.556 0.000 0.000 0.239 224 H C -1.137 174.166 175.328 -0.042 0.000 1.401 224 H CA -0.839 55.202 56.048 -0.013 0.000 1.499 224 H CB 0.350 30.093 29.762 -0.032 0.000 1.624 224 H HN 0.552 nan 8.280 nan 0.000 0.524 225 D N 2.310 122.746 120.400 0.060 0.000 2.163 225 D HA 0.244 4.884 4.640 0.000 0.000 0.248 225 D C 0.184 176.501 176.300 0.028 0.000 1.035 225 D CA -0.447 53.567 54.000 0.022 0.000 0.872 225 D CB 2.106 42.929 40.800 0.039 0.000 1.183 225 D HN 0.298 nan 8.370 nan 0.000 0.445 226 I N 2.788 123.311 120.570 -0.077 0.000 2.362 226 I HA 0.071 4.241 4.170 0.000 0.000 0.289 226 I C 0.878 177.115 176.117 0.200 0.000 0.994 226 I CA -0.508 60.751 61.300 -0.068 0.000 1.158 226 I CB 1.600 39.314 38.000 -0.476 0.000 1.315 226 I HN 0.183 nan 8.210 nan 0.000 0.451 227 L N 4.219 125.599 121.223 0.262 0.000 2.202 227 L HA 0.127 4.467 4.340 0.000 0.000 0.205 227 L C 1.008 178.055 176.870 0.295 0.000 1.083 227 L CA 0.926 55.930 54.840 0.274 0.000 0.790 227 L CB -0.679 41.468 42.059 0.146 0.000 0.942 227 L HN 0.791 nan 8.230 nan 0.000 0.452 228 S N -3.251 112.645 115.700 0.327 0.000 2.588 228 S HA 0.569 5.039 4.470 0.000 0.000 0.269 228 S C -1.976 172.960 174.600 0.561 0.000 1.157 228 S CA -0.772 57.571 58.200 0.238 0.000 0.824 228 S CB 2.160 65.446 63.200 0.144 0.000 1.126 228 S HN 0.106 nan 8.310 nan 0.000 0.464 229 W N 1.873 123.375 121.300 0.335 0.000 3.827 229 W HA 0.628 5.288 4.660 0.000 0.000 0.307 229 W C -1.641 175.156 176.519 0.463 0.000 1.204 229 W CA -0.260 57.408 57.345 0.537 0.000 1.250 229 W CB 1.241 31.178 29.460 0.794 0.000 1.281 229 W HN 1.231 nan 8.180 nan 0.000 0.494 230 S N 4.702 120.574 115.700 0.288 0.000 2.526 230 S HA 0.874 5.345 4.470 0.000 0.000 0.293 230 S C -1.521 172.895 174.600 -0.307 0.000 1.092 230 S CA -0.647 57.455 58.200 -0.164 0.000 0.980 230 S CB 2.597 65.749 63.200 -0.080 0.000 1.048 230 S HN 0.601 nan 8.310 nan 0.000 0.483 231 F N 1.027 120.368 119.950 -1.015 0.000 2.588 231 F HA 0.763 5.290 4.527 0.000 0.000 0.310 231 F C -0.653 174.702 175.800 -0.741 0.000 1.082 231 F CA -0.117 57.316 58.000 -0.945 0.000 0.929 231 F CB 2.226 40.250 39.000 -1.627 0.000 1.254 231 F HN 0.800 nan 8.300 nan 0.000 0.455 232 S N 3.595 118.679 115.700 -1.027 0.000 2.603 232 S HA 0.864 5.334 4.470 0.000 0.000 0.274 232 S C -1.640 172.612 174.600 -0.580 0.000 1.168 232 S CA -0.142 57.722 58.200 -0.560 0.000 0.963 232 S CB 1.078 64.081 63.200 -0.329 0.000 1.078 232 S HN 1.184 nan 8.310 nan 0.000 0.477 233 A N 2.868 125.571 122.820 -0.195 0.000 2.435 233 A HA 0.904 5.224 4.320 0.000 0.000 0.304 233 A C -0.783 176.849 177.584 0.080 0.000 1.064 233 A CA -0.663 51.394 52.037 0.035 0.000 0.727 233 A CB 1.972 21.127 19.000 0.258 0.000 1.284 233 A HN 0.736 nan 8.150 nan 0.000 0.415 234 S N 0.981 116.747 115.700 0.111 0.000 2.672 234 S HA 0.548 5.018 4.470 0.000 0.000 0.291 234 S C -1.164 173.507 174.600 0.117 0.000 1.145 234 S CA -0.299 57.954 58.200 0.088 0.000 1.013 234 S CB 0.978 64.207 63.200 0.048 0.000 1.017 234 S HN 0.603 nan 8.310 nan 0.000 0.487 235 L N 5.699 126.988 121.223 0.109 0.000 2.316 235 L HA 0.512 4.853 4.340 0.000 0.000 0.280 235 L C -1.999 174.922 176.870 0.085 0.000 1.006 235 L CA -1.896 53.015 54.840 0.118 0.000 0.836 235 L CB 1.769 43.904 42.059 0.126 0.000 1.221 235 L HN 0.437 nan 8.230 nan 0.000 0.418 236 P HA 0.000 nan 4.420 nan 0.000 0.216 236 P CA 0.000 63.135 63.100 0.058 0.000 0.800 236 P CB 0.000 31.731 31.700 0.052 0.000 0.726