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 2zml_1_B 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 FSASLPG 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 0.000 176.632 176.600 0.053 0.000 0.988 1 K CA 0.000 56.314 56.287 0.045 0.000 0.838 1 K CB 0.000 32.529 32.500 0.048 0.000 1.064 2 T N 2.480 117.058 114.554 0.040 0.000 2.761 2 T HA 0.620 4.970 4.350 0.000 0.000 0.296 2 T C 0.081 174.804 174.700 0.038 0.000 0.934 2 T CA -0.262 61.858 62.100 0.033 0.000 1.091 2 T CB -0.347 68.527 68.868 0.010 0.000 0.896 2 T HN 0.632 nan 8.240 nan 0.000 0.515 3 I N 4.586 125.191 120.570 0.058 0.000 2.562 3 I HA 0.743 4.913 4.170 0.000 0.000 0.301 3 I C -0.671 175.467 176.117 0.034 0.000 1.003 3 I CA -0.267 61.082 61.300 0.081 0.000 1.127 3 I CB 1.690 39.781 38.000 0.151 0.000 1.304 3 I HN 0.824 nan 8.210 nan 0.000 0.446 4 S N 6.059 121.768 115.700 0.015 0.000 2.556 4 S HA 0.606 5.076 4.470 0.000 0.000 0.280 4 S C -1.110 173.434 174.600 -0.092 0.000 1.141 4 S CA -0.803 57.320 58.200 -0.128 0.000 0.883 4 S CB 1.207 64.315 63.200 -0.154 0.000 1.103 4 S HN 0.716 nan 8.310 nan 0.000 0.453 5 F N 0.012 119.831 119.950 -0.219 0.000 2.643 5 F HA 0.919 5.446 4.527 0.000 0.000 0.314 5 F C -0.921 174.644 175.800 -0.392 0.000 1.096 5 F CA -0.982 56.807 58.000 -0.353 0.000 0.953 5 F CB 1.364 40.051 39.000 -0.522 0.000 1.345 5 F HN 0.808 nan 8.300 nan 0.000 0.468 6 N N 0.534 119.114 118.700 -0.201 0.000 2.369 6 N HA 0.574 5.314 4.740 0.000 0.000 0.287 6 N C -2.408 172.903 175.510 -0.331 0.000 1.067 6 N CA -0.445 52.484 53.050 -0.202 0.000 0.888 6 N CB 1.452 39.856 38.487 -0.137 0.000 1.616 6 N HN 0.601 nan 8.380 nan 0.000 0.482 7 F N 2.352 122.307 119.950 0.009 0.000 2.430 7 F HA 0.422 4.949 4.527 0.000 0.000 0.362 7 F C 1.087 176.758 175.800 -0.214 0.000 1.103 7 F CA -0.692 57.222 58.000 -0.144 0.000 1.045 7 F CB 1.361 40.204 39.000 -0.262 0.000 1.276 7 F HN 0.588 nan 8.300 nan 0.000 0.444 8 N N 1.302 119.981 118.700 -0.035 0.000 2.446 8 N HA -0.009 4.731 4.740 0.000 0.000 0.179 8 N C 0.358 175.791 175.510 -0.129 0.000 1.054 8 N CA 0.467 53.488 53.050 -0.049 0.000 0.905 8 N CB 0.425 38.898 38.487 -0.024 0.000 0.973 8 N HN 0.587 nan 8.380 nan 0.000 0.448 9 Q N -0.962 118.681 119.800 -0.262 0.000 2.814 9 Q HA 0.393 4.733 4.340 0.000 0.000 0.322 9 Q C -1.831 173.777 176.000 -0.654 0.000 0.888 9 Q CA -0.662 54.929 55.803 -0.353 0.000 0.768 9 Q CB 1.351 29.962 28.738 -0.213 0.000 1.443 9 Q HN -0.065 nan 8.270 nan 0.000 0.497 10 F N 0.973 120.819 119.950 -0.174 0.000 2.518 10 F HA 0.457 4.984 4.527 0.000 0.000 0.323 10 F C -0.295 175.383 175.800 -0.204 0.000 1.129 10 F CA -0.600 57.287 58.000 -0.189 0.000 0.920 10 F CB 1.497 40.430 39.000 -0.111 0.000 1.160 10 F HN 0.365 nan 8.300 nan 0.000 0.440 11 H N 1.347 120.567 119.070 0.251 0.000 2.499 11 H HA 0.297 4.853 4.556 0.000 0.000 0.340 11 H C -0.414 174.990 175.328 0.128 0.000 1.148 11 H CA -0.863 55.281 56.048 0.160 0.000 1.215 11 H CB 1.559 31.402 29.762 0.134 0.000 1.529 11 H HN 0.503 nan 8.280 nan 0.000 0.510 12 Q N 0.734 120.671 119.800 0.229 0.000 2.315 12 Q HA 0.137 4.477 4.340 0.000 0.000 0.289 12 Q C 0.535 176.607 176.000 0.120 0.000 1.044 12 Q CA 1.302 57.184 55.803 0.131 0.000 0.920 12 Q CB -0.118 28.677 28.738 0.095 0.000 1.214 12 Q HN 0.967 nan 8.270 nan 0.000 0.392 13 N N 1.945 120.694 118.700 0.081 0.000 2.610 13 N HA -0.162 4.578 4.740 0.000 0.000 0.271 13 N C -0.818 174.749 175.510 0.096 0.000 1.146 13 N CA 0.728 53.819 53.050 0.067 0.000 0.711 13 N CB -1.377 nan 38.487 nan 0.000 0.883 13 N HN 0.497 nan 8.380 nan 0.000 0.548 14 E N 0.319 120.579 120.200 0.100 0.000 2.105 14 E HA 0.136 4.486 4.350 0.000 0.000 0.285 14 E C 0.980 177.636 176.600 0.093 0.000 1.055 14 E CA -0.414 56.070 56.400 0.140 0.000 0.843 14 E CB 0.723 30.509 29.700 0.143 0.000 1.067 14 E HN 0.722 nan 8.360 nan 0.000 0.398 15 E N 2.071 122.328 120.200 0.095 0.000 2.160 15 E HA -0.192 4.158 4.350 0.000 0.000 0.195 15 E C 1.063 177.672 176.600 0.014 0.000 0.991 15 E CA 0.807 57.233 56.400 0.043 0.000 0.810 15 E CB 0.364 30.088 29.700 0.039 0.000 0.742 15 E HN 0.415 nan 8.360 nan 0.000 0.466 16 Q N -0.342 119.508 119.800 0.083 0.000 2.435 16 Q HA 0.047 4.387 4.340 0.000 0.000 0.207 16 Q C 0.736 176.717 176.000 -0.031 0.000 0.956 16 Q CA 0.596 56.426 55.803 0.044 0.000 0.917 16 Q CB 0.292 29.248 28.738 0.363 0.000 0.997 16 Q HN 0.277 nan 8.270 nan 0.000 0.497 17 L N 0.367 121.595 121.223 0.007 0.000 2.342 17 L HA 0.429 4.769 4.340 0.000 0.000 0.271 17 L C -0.041 176.800 176.870 -0.047 0.000 1.008 17 L CA -0.641 54.185 54.840 -0.023 0.000 0.818 17 L CB 1.855 43.895 42.059 -0.032 0.000 1.296 17 L HN -0.289 nan 8.230 nan 0.000 0.427 18 K N 2.428 122.799 120.400 -0.049 0.000 2.367 18 K HA 0.495 4.815 4.320 0.000 0.000 0.263 18 K C -1.376 175.203 176.600 -0.036 0.000 1.000 18 K CA -0.759 55.499 56.287 -0.048 0.000 0.891 18 K CB 1.255 33.720 32.500 -0.058 0.000 1.117 18 K HN 0.244 nan 8.250 nan 0.000 0.443 19 L N 3.292 124.493 121.223 -0.038 0.000 2.307 19 L HA 0.343 4.683 4.340 0.000 0.000 0.282 19 L C -0.077 176.777 176.870 -0.027 0.000 1.051 19 L CA 0.019 54.836 54.840 -0.039 0.000 0.804 19 L CB 1.452 43.482 42.059 -0.049 0.000 1.197 19 L HN 0.526 nan 8.230 nan 0.000 0.431 20 Q N 3.229 123.017 119.800 -0.020 0.000 2.394 20 Q HA 0.634 4.974 4.340 0.000 0.000 0.273 20 Q C -0.297 175.694 176.000 -0.015 0.000 1.089 20 Q CA -0.968 54.826 55.803 -0.015 0.000 0.812 20 Q CB 2.571 31.306 28.738 -0.006 0.000 1.353 20 Q HN 0.417 nan 8.270 nan 0.000 0.438 21 R N 0.647 121.138 120.500 -0.016 0.000 3.910 21 R HA -0.221 4.119 4.340 0.000 0.000 0.415 21 R C 0.323 176.616 176.300 -0.012 0.000 0.241 21 R CA 1.698 57.789 56.100 -0.015 0.000 1.327 21 R CB -1.517 28.773 30.300 -0.017 0.000 1.012 21 R HN 0.846 nan 8.270 nan 0.000 0.557 22 D N 1.651 122.047 120.400 -0.008 0.000 2.378 22 D HA 0.165 4.806 4.640 0.000 0.000 0.227 22 D C 0.425 176.720 176.300 -0.007 0.000 1.012 22 D CA 1.014 55.014 54.000 -0.001 0.000 0.905 22 D CB -0.249 40.559 40.800 0.012 0.000 0.895 22 D HN 0.544 nan 8.370 nan 0.000 0.532 23 A N 1.214 124.022 122.820 -0.020 0.000 2.520 23 A HA 0.343 4.663 4.320 0.000 0.000 0.245 23 A C 0.558 178.113 177.584 -0.048 0.000 1.072 23 A CA 0.178 52.190 52.037 -0.042 0.000 0.761 23 A CB 0.407 19.374 19.000 -0.055 0.000 1.004 23 A HN -0.084 nan 8.150 nan 0.000 0.499 24 R N 1.114 121.577 120.500 -0.061 0.000 2.764 24 R HA 0.522 4.862 4.340 0.000 0.000 0.270 24 R C -1.432 174.822 176.300 -0.076 0.000 1.014 24 R CA -0.688 55.380 56.100 -0.052 0.000 0.904 24 R CB 1.282 31.569 30.300 -0.022 0.000 1.236 24 R HN 0.670 nan 8.270 nan 0.000 0.466 25 I N 1.416 121.956 120.570 -0.051 0.000 2.339 25 I HA 0.199 4.369 4.170 0.000 0.000 0.290 25 I C 1.017 177.142 176.117 0.013 0.000 0.994 25 I CA -0.421 60.858 61.300 -0.035 0.000 1.191 25 I CB 1.794 39.794 38.000 0.000 0.000 1.343 25 I HN 0.648 nan 8.210 nan 0.000 0.458 26 S N 3.609 119.323 115.700 0.023 0.000 2.634 26 S HA 0.226 4.696 4.470 0.000 0.000 0.261 26 S C 1.124 175.759 174.600 0.058 0.000 1.271 26 S CA -0.515 57.707 58.200 0.036 0.000 0.985 26 S CB 1.424 64.644 63.200 0.034 0.000 0.968 26 S HN 0.598 nan 8.310 nan 0.000 0.568 27 S N 1.908 117.639 115.700 0.052 0.000 2.356 27 S HA -0.153 4.317 4.470 0.000 0.000 0.223 27 S C 1.407 176.050 174.600 0.071 0.000 1.032 27 S CA 1.671 59.906 58.200 0.059 0.000 1.005 27 S CB -0.966 62.261 63.200 0.046 0.000 0.867 27 S HN 0.949 nan 8.310 nan 0.000 0.449 28 N N 1.256 119.995 118.700 0.065 0.000 2.485 28 N HA 0.301 5.042 4.740 0.000 0.000 0.199 28 N C 0.530 176.093 175.510 0.088 0.000 1.236 28 N CA 0.837 53.929 53.050 0.070 0.000 0.852 28 N CB -0.766 37.754 38.487 0.055 0.000 1.018 28 N HN 0.420 nan 8.380 nan 0.000 0.457 29 S N -1.910 113.854 115.700 0.107 0.000 3.361 29 S HA -0.153 4.317 4.470 0.000 0.000 0.288 29 S C 0.221 174.936 174.600 0.192 0.000 1.269 29 S CA 0.822 59.106 58.200 0.140 0.000 0.976 29 S CB -2.511 60.758 63.200 0.115 0.000 1.162 29 S HN 1.044 nan 8.310 nan 0.000 0.643 30 V N -0.824 119.177 119.914 0.145 0.000 2.617 30 V HA 0.901 5.021 4.120 0.000 0.000 0.298 30 V C 0.328 176.449 176.094 0.044 0.000 1.048 30 V CA -0.957 61.438 62.300 0.159 0.000 0.964 30 V CB 1.722 33.600 31.823 0.092 0.000 1.004 30 V HN 1.219 nan 8.190 nan 0.000 0.466 31 L N 4.534 125.701 121.223 -0.093 0.000 2.295 31 L HA 0.487 4.827 4.340 0.000 0.000 0.288 31 L C 0.231 176.972 176.870 -0.216 0.000 1.079 31 L CA 0.338 54.946 54.840 -0.386 0.000 0.830 31 L CB -0.019 41.456 42.059 -0.973 0.000 1.200 31 L HN 0.846 nan 8.230 nan 0.000 0.438 32 E N 5.863 125.983 120.200 -0.134 0.000 2.046 32 E HA 0.129 4.479 4.350 0.000 0.000 0.279 32 E C 0.754 177.314 176.600 -0.066 0.000 0.989 32 E CA -0.208 56.152 56.400 -0.067 0.000 0.798 32 E CB 1.105 30.790 29.700 -0.025 0.000 1.086 32 E HN 0.731 nan 8.360 nan 0.000 0.399 33 L N 1.811 123.002 121.223 -0.053 0.000 2.056 33 L HA -0.079 4.261 4.340 0.000 0.000 0.207 33 L C 1.424 178.304 176.870 0.016 0.000 1.078 33 L CA 1.113 55.931 54.840 -0.036 0.000 0.749 33 L CB -0.386 41.652 42.059 -0.035 0.000 0.901 33 L HN 0.494 nan 8.230 nan 0.000 0.433 34 T N -2.806 111.798 114.554 0.083 0.000 2.940 34 T HA 0.290 4.640 4.350 0.000 0.000 0.288 34 T C -0.261 174.488 174.700 0.082 0.000 1.033 34 T CA -0.932 61.233 62.100 0.108 0.000 1.033 34 T CB 2.182 71.192 68.868 0.237 0.000 1.079 34 T HN -0.079 nan 8.240 nan 0.000 0.496 35 K N 0.572 121.018 120.400 0.076 0.000 2.484 35 K HA 0.326 4.646 4.320 0.000 0.000 0.280 35 K C -0.926 175.716 176.600 0.071 0.000 1.013 35 K CA -0.219 56.108 56.287 0.067 0.000 1.029 35 K CB 0.207 32.751 32.500 0.074 0.000 0.902 35 K HN 0.522 nan 8.250 nan 0.000 0.481 36 V N 5.897 125.842 119.914 0.053 0.000 2.567 36 V HA 0.380 4.500 4.120 0.000 0.000 0.298 36 V C -1.289 174.830 176.094 0.043 0.000 1.047 36 V CA -0.686 61.642 62.300 0.046 0.000 0.880 36 V CB 1.707 33.545 31.823 0.025 0.000 1.009 36 V HN 0.521 nan 8.190 nan 0.000 0.429 37 V N 3.368 123.312 119.914 0.051 0.000 2.384 37 V HA 0.634 4.754 4.120 0.000 0.000 0.287 37 V C 0.275 176.393 176.094 0.040 0.000 1.020 37 V CA 0.156 62.483 62.300 0.045 0.000 0.850 37 V CB 0.783 32.637 31.823 0.051 0.000 0.987 37 V HN 1.070 nan 8.190 nan 0.000 0.436 38 N N 3.632 122.351 118.700 0.031 0.000 2.735 38 N HA -0.185 4.556 4.740 0.000 0.000 0.248 38 N C 1.063 176.588 175.510 0.025 0.000 1.083 38 N CA 0.707 53.774 53.050 0.027 0.000 0.703 38 N CB -1.175 37.329 38.487 0.029 0.000 1.005 38 N HN 1.935 nan 8.380 nan 0.000 0.550 39 G N -2.082 106.730 108.800 0.021 0.000 2.159 39 G HA2 -0.287 3.673 3.960 0.000 0.000 0.256 39 G HA3 -0.287 3.673 3.960 0.000 0.000 0.256 39 G C -0.047 174.856 174.900 0.004 0.000 0.977 39 G CA 0.333 45.439 45.100 0.010 0.000 0.652 39 G HN 0.430 nan 8.290 nan 0.000 0.531 40 V N 2.415 122.344 119.914 0.025 0.000 2.487 40 V HA 0.578 4.698 4.120 0.000 0.000 0.298 40 V C -1.867 174.259 176.094 0.054 0.000 1.028 40 V CA -1.642 60.680 62.300 0.037 0.000 0.860 40 V CB 2.414 34.301 31.823 0.106 0.000 0.991 40 V HN 0.176 nan 8.190 nan 0.000 0.427 41 P HA 0.270 nan 4.420 nan 0.000 0.275 41 P C -0.348 177.045 177.300 0.155 0.000 1.227 41 P CA 0.087 63.224 63.100 0.062 0.000 0.781 41 P CB 1.237 32.935 31.700 -0.004 0.000 0.906 42 T N -0.119 114.539 114.554 0.173 0.000 2.949 42 T HA 0.611 4.961 4.350 0.000 0.000 0.287 42 T C 0.190 175.093 174.700 0.338 0.000 1.034 42 T CA -0.695 61.550 62.100 0.241 0.000 1.018 42 T CB 0.871 69.882 68.868 0.237 0.000 1.135 42 T HN 0.527 nan 8.240 nan 0.000 0.532 43 W N 0.852 122.194 121.300 0.071 0.000 1.998 43 W HA 0.489 5.149 4.660 0.000 0.000 0.441 43 W C 0.417 176.954 176.519 0.030 0.000 1.859 43 W CA -1.360 56.015 57.345 0.050 0.000 2.071 43 W CB -1.530 27.949 29.460 0.032 0.000 1.474 43 W HN 0.867 nan 8.180 nan 0.000 0.734 44 N N -0.213 118.375 118.700 -0.185 0.000 2.721 44 N HA -0.246 4.494 4.740 0.000 0.000 0.249 44 N C -1.111 174.327 175.510 -0.120 0.000 1.072 44 N CA 1.251 54.085 53.050 -0.359 0.000 0.710 44 N CB -1.281 36.769 38.487 -0.729 0.000 0.993 44 N HN 0.681 nan 8.380 nan 0.000 0.547 45 S N -0.829 114.864 115.700 -0.012 0.000 2.503 45 S HA 0.809 5.279 4.470 0.000 0.000 0.301 45 S C -0.724 173.882 174.600 0.010 0.000 1.087 45 S CA 0.038 58.250 58.200 0.020 0.000 1.042 45 S CB 1.418 64.666 63.200 0.081 0.000 1.043 45 S HN 0.244 nan 8.310 nan 0.000 0.489 46 T N 2.621 117.174 114.554 -0.003 0.000 3.032 46 T HA 0.715 5.065 4.350 0.000 0.000 0.312 46 T C -0.390 174.303 174.700 -0.012 0.000 1.078 46 T CA -0.707 61.385 62.100 -0.013 0.000 1.028 46 T CB 1.534 70.385 68.868 -0.028 0.000 1.091 46 T HN 0.890 nan 8.240 nan 0.000 0.457 47 G N 1.911 110.702 108.800 -0.015 0.000 2.718 47 G HA2 0.760 4.720 3.960 0.000 0.000 0.295 47 G HA3 0.760 4.720 3.960 0.000 0.000 0.295 47 G C -1.630 173.262 174.900 -0.012 0.000 1.421 47 G CA -0.934 44.158 45.100 -0.015 0.000 0.902 47 G HN 0.642 nan 8.290 nan 0.000 0.501 48 R N -0.597 119.903 120.500 0.001 0.000 2.808 48 R HA 0.828 5.169 4.340 0.000 0.000 0.272 48 R C -0.983 175.334 176.300 0.029 0.000 0.995 48 R CA -0.907 55.220 56.100 0.044 0.000 0.917 48 R CB 2.654 33.002 30.300 0.080 0.000 1.217 48 R HN 0.828 nan 8.270 nan 0.000 0.471 49 A N 2.382 125.237 122.820 0.057 0.000 2.414 49 A HA 0.549 4.869 4.320 0.000 0.000 0.286 49 A C -1.414 176.190 177.584 0.034 0.000 1.073 49 A CA -0.649 51.396 52.037 0.014 0.000 0.727 49 A CB 0.978 19.951 19.000 -0.044 0.000 1.215 49 A HN 0.317 nan 8.150 nan 0.000 0.430 50 L N 1.740 122.976 121.223 0.023 0.000 2.334 50 L HA 0.410 4.751 4.340 0.000 0.000 0.273 50 L C -0.286 176.642 176.870 0.097 0.000 1.013 50 L CA -0.637 54.205 54.840 0.004 0.000 0.816 50 L CB 1.213 43.238 42.059 -0.058 0.000 1.278 50 L HN 0.794 nan 8.230 nan 0.000 0.431 51 Y N 1.425 121.739 120.300 0.023 0.000 2.465 51 Y HA 0.230 4.780 4.550 0.000 0.000 0.331 51 Y C 1.287 177.119 175.900 -0.114 0.000 1.102 51 Y CA 0.139 58.190 58.100 -0.081 0.000 1.358 51 Y CB 1.294 39.598 38.460 -0.261 0.000 1.213 51 Y HN 0.785 nan 8.280 nan 0.000 0.525 52 A N 5.971 128.443 122.820 -0.580 0.000 1.927 52 A HA -0.179 4.141 4.320 0.000 0.000 0.220 52 A C 1.046 178.373 177.584 -0.430 0.000 1.185 52 A CA 1.476 53.248 52.037 -0.442 0.000 0.639 52 A CB -0.480 18.290 19.000 -0.384 0.000 0.820 52 A HN 0.739 nan 8.150 nan 0.000 0.451 53 K N 0.178 120.165 120.400 -0.687 0.000 2.098 53 K HA 0.405 4.725 4.320 0.000 0.000 0.261 53 K C -2.733 173.836 176.600 -0.052 0.000 0.987 53 K CA -2.084 54.026 56.287 -0.295 0.000 0.916 53 K CB 0.860 33.236 32.500 -0.206 0.000 1.039 53 K HN 0.187 nan 8.250 nan 0.000 0.455 54 P HA 0.106 nan 4.420 nan 0.000 0.281 54 P C -0.812 176.531 177.300 0.071 0.000 1.249 54 P CA -0.557 62.553 63.100 0.017 0.000 0.810 54 P CB 1.233 32.921 31.700 -0.020 0.000 1.008 55 V N -0.396 119.550 119.914 0.053 0.000 2.715 55 V HA 0.483 4.603 4.120 0.000 0.000 0.310 55 V C -0.341 175.792 176.094 0.065 0.000 1.054 55 V CA -0.974 61.376 62.300 0.083 0.000 0.928 55 V CB 1.650 33.517 31.823 0.074 0.000 1.007 55 V HN 0.526 nan 8.190 nan 0.000 0.437 56 Q N 1.982 121.832 119.800 0.083 0.000 2.360 56 Q HA 0.451 4.791 4.340 0.000 0.000 0.254 56 Q C 0.546 176.627 176.000 0.134 0.000 0.975 56 Q CA -0.305 55.533 55.803 0.058 0.000 0.912 56 Q CB 1.831 30.584 28.738 0.025 0.000 1.212 56 Q HN 1.040 nan 8.270 nan 0.000 0.452 57 V N 2.688 122.711 119.914 0.181 0.000 3.354 57 V HA 0.271 4.391 4.120 0.000 0.000 0.258 57 V C 0.145 176.503 176.094 0.440 0.000 1.159 57 V CA 0.011 62.502 62.300 0.318 0.000 1.125 57 V CB -0.534 31.495 31.823 0.343 0.000 0.774 57 V HN 0.692 nan 8.190 nan 0.000 0.464 58 W N -0.422 120.941 121.300 0.105 0.000 3.275 58 W HA 0.670 5.330 4.660 0.000 0.000 0.306 58 W C -2.470 174.092 176.519 0.071 0.000 1.259 58 W CA -1.326 56.076 57.345 0.095 0.000 1.194 58 W CB 1.272 30.790 29.460 0.096 0.000 1.375 58 W HN 0.076 nan 8.180 nan 0.000 0.564 59 D N 1.024 121.516 120.400 0.153 0.000 2.425 59 D HA 0.337 4.977 4.640 0.000 0.000 0.240 59 D C 1.245 177.570 176.300 0.042 0.000 1.080 59 D CA -0.121 53.855 54.000 -0.040 0.000 0.836 59 D CB 2.153 42.971 40.800 0.031 0.000 1.125 59 D HN 0.368 nan 8.370 nan 0.000 0.525 60 S N 1.693 117.287 115.700 -0.176 0.000 2.419 60 S HA -0.168 4.303 4.470 0.000 0.000 0.233 60 S C 1.623 176.268 174.600 0.075 0.000 1.016 60 S CA 1.128 59.334 58.200 0.010 0.000 0.974 60 S CB -0.317 62.812 63.200 -0.118 0.000 0.786 60 S HN 0.504 nan 8.310 nan 0.000 0.492 61 T N 2.527 117.097 114.554 0.026 0.000 2.701 61 T HA -0.071 4.279 4.350 0.000 0.000 0.263 61 T C 2.239 176.976 174.700 0.062 0.000 1.040 61 T CA 2.080 64.202 62.100 0.036 0.000 1.147 61 T CB -0.835 68.041 68.868 0.014 0.000 0.865 61 T HN 0.860 nan 8.240 nan 0.000 0.426 62 T N -1.659 112.941 114.554 0.076 0.000 3.051 62 T HA 0.390 4.740 4.350 0.000 0.000 0.255 62 T C 1.897 176.667 174.700 0.116 0.000 1.085 62 T CA 0.993 63.144 62.100 0.083 0.000 1.109 62 T CB -0.025 68.888 68.868 0.075 0.000 0.921 62 T HN 0.544 nan 8.240 nan 0.000 0.488 63 G N 1.644 110.551 108.800 0.177 0.000 2.205 63 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 63 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 63 G C -0.015 175.019 174.900 0.224 0.000 0.980 63 G CA 0.055 45.291 45.100 0.227 0.000 0.632 63 G HN 0.696 nan 8.290 nan 0.000 0.533 64 N N -0.273 118.543 118.700 0.194 0.000 2.479 64 N HA 0.402 5.142 4.740 0.000 0.000 0.257 64 N C -0.066 175.596 175.510 0.254 0.000 1.232 64 N CA 0.211 53.367 53.050 0.176 0.000 0.920 64 N CB 1.204 39.771 38.487 0.133 0.000 1.105 64 N HN 0.131 nan 8.380 nan 0.000 0.444 65 V N 1.034 121.080 119.914 0.219 0.000 2.715 65 V HA 0.582 4.703 4.120 0.000 0.000 0.310 65 V C 0.171 176.423 176.094 0.263 0.000 1.054 65 V CA -0.898 61.572 62.300 0.282 0.000 0.928 65 V CB 1.597 33.562 31.823 0.236 0.000 1.007 65 V HN 0.768 nan 8.190 nan 0.000 0.437 66 A N 2.751 125.766 122.820 0.325 0.000 2.304 66 A HA 0.730 5.050 4.320 0.000 0.000 0.271 66 A C 0.238 178.040 177.584 0.363 0.000 1.091 66 A CA -0.180 52.040 52.037 0.305 0.000 0.812 66 A CB 0.588 19.784 19.000 0.325 0.000 1.056 66 A HN 0.745 nan 8.150 nan 0.000 0.489 67 S N -0.247 115.602 115.700 0.249 0.000 2.537 67 S HA 0.807 5.277 4.470 0.000 0.000 0.301 67 S C -0.879 173.841 174.600 0.200 0.000 1.092 67 S CA -0.293 57.999 58.200 0.154 0.000 1.048 67 S CB 0.856 64.058 63.200 0.004 0.000 1.053 67 S HN 0.856 nan 8.310 nan 0.000 0.501 68 F N 0.014 120.011 119.950 0.079 0.000 2.662 68 F HA 0.804 5.331 4.527 0.000 0.000 0.312 68 F C -0.925 174.774 175.800 -0.168 0.000 1.113 68 F CA -0.975 56.947 58.000 -0.130 0.000 0.951 68 F CB 1.312 40.212 39.000 -0.168 0.000 1.344 68 F HN 0.517 nan 8.300 nan 0.000 0.462 69 E N 0.832 120.989 120.200 -0.071 0.000 2.292 69 E HA 0.532 4.882 4.350 0.000 0.000 0.272 69 E C -1.901 174.623 176.600 -0.127 0.000 0.881 69 E CA -0.648 55.689 56.400 -0.106 0.000 0.754 69 E CB 2.385 31.993 29.700 -0.154 0.000 1.201 69 E HN 0.919 nan 8.360 nan 0.000 0.425 70 T N 3.235 117.799 114.554 0.017 0.000 2.952 70 T HA 0.585 4.935 4.350 0.000 0.000 0.305 70 T C -1.369 173.419 174.700 0.147 0.000 1.064 70 T CA -0.561 61.614 62.100 0.125 0.000 1.008 70 T CB 0.913 69.971 68.868 0.316 0.000 1.078 70 T HN 0.469 nan 8.240 nan 0.000 0.459 71 R N 2.617 123.268 120.500 0.252 0.000 2.686 71 R HA 0.818 5.158 4.340 0.000 0.000 0.283 71 R C -1.275 175.302 176.300 0.462 0.000 0.978 71 R CA -0.757 55.440 56.100 0.161 0.000 0.897 71 R CB 1.751 32.082 30.300 0.050 0.000 1.192 71 R HN 0.650 nan 8.270 nan 0.000 0.457 72 F N -2.147 117.947 119.950 0.240 0.000 2.741 72 F HA 0.642 5.169 4.527 0.000 0.000 0.311 72 F C -1.263 174.605 175.800 0.113 0.000 1.149 72 F CA -0.976 57.193 58.000 0.282 0.000 0.930 72 F CB 1.676 40.918 39.000 0.403 0.000 1.312 72 F HN 0.228 nan 8.300 nan 0.000 0.450 73 S N 1.413 117.305 115.700 0.320 0.000 2.513 73 S HA 0.838 5.308 4.470 0.000 0.000 0.299 73 S C -1.293 173.435 174.600 0.214 0.000 1.087 73 S CA -0.607 57.641 58.200 0.080 0.000 1.012 73 S CB 1.569 64.776 63.200 0.011 0.000 1.044 73 S HN 0.752 nan 8.310 nan 0.000 0.485 74 F N -0.254 119.716 119.950 0.033 0.000 2.650 74 F HA 0.906 5.433 4.527 0.000 0.000 0.320 74 F C -0.531 175.274 175.800 0.008 0.000 1.091 74 F CA -1.065 56.942 58.000 0.011 0.000 0.962 74 F CB 1.338 40.335 39.000 -0.004 0.000 1.363 74 F HN 0.439 nan 8.300 nan 0.000 0.482 75 S N 1.273 117.217 115.700 0.407 0.000 2.572 75 S HA 0.749 5.219 4.470 0.000 0.000 0.274 75 S C -1.560 173.224 174.600 0.308 0.000 1.150 75 S CA -0.537 57.824 58.200 0.269 0.000 0.944 75 S CB 0.846 64.112 63.200 0.111 0.000 1.071 75 S HN 0.673 nan 8.310 nan 0.000 0.479 76 I N 4.473 125.226 120.570 0.305 0.000 2.410 76 I HA 0.486 4.656 4.170 0.000 0.000 0.286 76 I C 0.051 176.209 176.117 0.068 0.000 1.009 76 I CA -0.554 60.838 61.300 0.155 0.000 1.111 76 I CB 1.513 39.657 38.000 0.240 0.000 1.262 76 I HN 0.411 nan 8.210 nan 0.000 0.443 77 R N 6.287 126.773 120.500 -0.023 0.000 2.265 77 R HA 0.382 4.722 4.340 0.000 0.000 0.328 77 R C -0.866 175.370 176.300 -0.108 0.000 0.969 77 R CA -0.513 55.556 56.100 -0.052 0.000 0.832 77 R CB 1.135 31.398 30.300 -0.060 0.000 1.139 77 R HN 0.610 nan 8.270 nan 0.000 0.457 78 Q N 5.479 125.224 119.800 -0.093 0.000 2.509 78 Q HA 0.205 4.545 4.340 0.000 0.000 0.230 78 Q C -1.789 174.092 176.000 -0.198 0.000 1.089 78 Q CA -1.835 53.898 55.803 -0.117 0.000 0.901 78 Q CB 1.729 30.447 28.738 -0.034 0.000 1.208 78 Q HN 0.460 nan 8.270 nan 0.000 0.529 79 P HA -0.128 nan 4.420 nan 0.000 0.217 79 P C -0.496 176.498 177.300 -0.511 0.000 1.150 79 P CA 1.105 63.837 63.100 -0.614 0.000 0.832 79 P CB 0.311 31.336 31.700 -1.125 0.000 0.787 80 F N -1.443 118.505 119.950 -0.003 0.000 2.311 80 F HA 0.365 4.892 4.527 0.000 0.000 0.371 80 F C -1.606 174.194 175.800 -0.000 0.000 1.083 80 F CA -2.991 55.003 58.000 -0.011 0.000 1.113 80 F CB 0.182 39.168 39.000 -0.023 0.000 1.349 80 F HN -0.105 nan 8.300 nan 0.000 0.470 81 P HA -0.129 nan 4.420 nan 0.000 0.216 81 P C 0.715 178.059 177.300 0.074 0.000 1.153 81 P CA 1.663 64.809 63.100 0.077 0.000 0.858 81 P CB 0.226 31.955 31.700 0.048 0.000 0.789 82 R N 0.235 120.772 120.500 0.062 0.000 2.664 82 R HA 0.413 4.753 4.340 0.000 0.000 0.286 82 R C -2.157 174.122 176.300 -0.036 0.000 0.967 82 R CA -1.691 54.410 56.100 0.002 0.000 0.933 82 R CB -0.939 29.350 30.300 -0.018 0.000 1.146 82 R HN 0.099 nan 8.270 nan 0.000 0.468 83 P HA 0.020 nan 4.420 nan 0.000 0.234 83 P C -0.633 176.558 177.300 -0.182 0.000 1.175 83 P CA 0.939 63.883 63.100 -0.259 0.000 0.801 83 P CB 0.100 31.514 31.700 -0.478 0.000 0.891 84 H N -3.279 115.870 119.070 0.131 0.000 3.179 84 H HA 0.324 4.880 4.556 0.000 0.000 0.301 84 H C -3.370 172.087 175.328 0.216 0.000 1.382 84 H CA -1.865 54.290 56.048 0.178 0.000 1.605 84 H CB -0.129 29.787 29.762 0.257 0.000 2.343 84 H HN -0.192 nan 8.280 nan 0.000 0.372 85 P HA 0.428 nan 4.420 nan 0.000 0.271 85 P C -0.687 176.785 177.300 0.286 0.000 1.233 85 P CA 0.030 63.288 63.100 0.262 0.000 0.789 85 P CB 0.898 32.699 31.700 0.168 0.000 0.951 86 A N 0.747 123.698 122.820 0.218 0.000 2.605 86 A HA 0.417 4.737 4.320 0.000 0.000 0.294 86 A C -0.368 177.354 177.584 0.230 0.000 1.062 86 A CA -0.368 51.765 52.037 0.160 0.000 0.682 86 A CB 0.935 19.858 19.000 -0.127 0.000 1.278 86 A HN 0.474 nan 8.150 nan 0.000 0.410 87 D N -0.152 120.390 120.400 0.237 0.000 2.473 87 D HA 0.412 5.052 4.640 0.000 0.000 0.230 87 D C 0.769 177.296 176.300 0.378 0.000 1.097 87 D CA 1.488 55.603 54.000 0.192 0.000 0.861 87 D CB 1.442 42.235 40.800 -0.012 0.000 1.114 87 D HN 1.411 nan 8.370 nan 0.000 0.500 88 G N 0.905 109.926 108.800 0.369 0.000 2.343 88 G HA2 0.219 4.179 3.960 0.000 0.000 0.465 88 G HA3 0.219 4.179 3.960 0.000 0.000 0.465 88 G C -1.818 173.043 174.900 -0.064 0.000 1.282 88 G CA -0.511 44.775 45.100 0.310 0.000 0.996 88 G HN 0.160 nan 8.290 nan 0.000 0.521 89 L N -2.064 119.101 121.223 -0.097 0.000 2.376 89 L HA 1.011 5.351 4.340 0.000 0.000 0.258 89 L C 0.134 176.906 176.870 -0.163 0.000 1.013 89 L CA -1.084 53.643 54.840 -0.188 0.000 0.822 89 L CB 1.720 43.699 42.059 -0.133 0.000 1.388 89 L HN 2.034 nan 8.230 nan 0.000 0.413 90 V N -1.118 118.722 119.914 -0.123 0.000 3.130 90 V HA 0.737 4.857 4.120 0.000 0.000 0.310 90 V C -1.319 174.883 176.094 0.180 0.000 1.158 90 V CA -0.649 61.637 62.300 -0.025 0.000 1.029 90 V CB 1.998 33.656 31.823 -0.274 0.000 1.057 90 V HN 0.993 nan 8.190 nan 0.000 0.436 91 F N 4.692 124.700 119.950 0.096 0.000 2.444 91 F HA 0.904 5.431 4.527 0.000 0.000 0.342 91 F C -0.975 174.870 175.800 0.074 0.000 1.121 91 F CA -1.372 56.557 58.000 -0.118 0.000 0.997 91 F CB 1.532 40.511 39.000 -0.036 0.000 1.130 91 F HN 0.775 nan 8.300 nan 0.000 0.454 92 F N 5.169 124.471 119.950 -1.080 0.000 2.650 92 F HA 0.834 5.361 4.527 0.000 0.000 0.320 92 F C -1.961 173.393 175.800 -0.743 0.000 1.091 92 F CA -2.021 55.571 58.000 -0.679 0.000 0.962 92 F CB 1.203 39.990 39.000 -0.354 0.000 1.363 92 F HN 0.288 nan 8.300 nan 0.000 0.482 93 I N 2.010 122.408 120.570 -0.287 0.000 2.466 93 I HA 0.780 4.950 4.170 0.000 0.000 0.289 93 I C -0.581 175.585 176.117 0.083 0.000 1.026 93 I CA -0.866 60.278 61.300 -0.260 0.000 1.078 93 I CB 1.571 39.517 38.000 -0.091 0.000 1.249 93 I HN 1.043 nan 8.210 nan 0.000 0.429 94 A N 7.101 129.934 122.820 0.023 0.000 2.593 94 A HA 0.897 5.217 4.320 0.000 0.000 0.290 94 A C -2.974 174.635 177.584 0.042 0.000 1.126 94 A CA -1.645 50.510 52.037 0.197 0.000 0.695 94 A CB 1.686 20.918 19.000 0.386 0.000 1.290 94 A HN 0.356 nan 8.150 nan 0.000 0.414 95 P HA 0.251 nan 4.420 nan 0.000 0.269 95 P C -2.452 174.792 177.300 -0.092 0.000 1.209 95 P CA -0.669 62.420 63.100 -0.018 0.000 0.776 95 P CB 0.010 31.705 31.700 -0.008 0.000 0.876 96 P HA -0.032 nan 4.420 nan 0.000 0.272 96 P C -0.502 176.732 177.300 -0.110 0.000 1.230 96 P CA 0.080 63.125 63.100 -0.092 0.000 0.788 96 P CB 0.166 31.824 31.700 -0.070 0.000 0.949 97 N N -2.084 116.552 118.700 -0.107 0.000 2.756 97 N HA -0.114 4.626 4.740 0.000 0.000 0.248 97 N C -0.111 175.316 175.510 -0.139 0.000 1.062 97 N CA 0.379 53.368 53.050 -0.103 0.000 0.696 97 N CB -1.519 36.921 38.487 -0.078 0.000 0.946 97 N HN 0.654 nan 8.380 nan 0.000 0.548 98 T N -3.909 110.525 114.554 -0.200 0.000 2.912 98 T HA 0.700 5.050 4.350 0.000 0.000 0.280 98 T C 0.228 174.840 174.700 -0.147 0.000 0.989 98 T CA -0.372 61.541 62.100 -0.311 0.000 0.995 98 T CB 1.845 70.246 68.868 -0.778 0.000 1.077 98 T HN 0.321 nan 8.240 nan 0.000 0.531 99 Q N 0.225 119.982 119.800 -0.073 0.000 2.301 99 Q HA 0.613 4.953 4.340 0.000 0.000 0.267 99 Q C 0.205 176.235 176.000 0.050 0.000 1.035 99 Q CA -1.072 54.729 55.803 -0.003 0.000 0.856 99 Q CB 0.398 29.138 28.738 0.003 0.000 1.337 99 Q HN 0.897 nan 8.270 nan 0.000 0.450 100 T N 1.767 116.331 114.554 0.016 0.000 2.933 100 T HA 0.402 4.752 4.350 0.000 0.000 0.306 100 T C 0.972 175.669 174.700 -0.005 0.000 1.045 100 T CA 0.558 62.659 62.100 0.002 0.000 1.143 100 T CB 0.337 69.194 68.868 -0.018 0.000 1.003 100 T HN 0.925 nan 8.240 nan 0.000 0.540 101 G N 1.649 110.427 108.800 -0.036 0.000 2.574 101 G HA2 0.435 4.395 3.960 0.000 0.000 0.248 101 G HA3 0.435 4.395 3.960 0.000 0.000 0.248 101 G C -0.152 174.696 174.900 -0.086 0.000 1.422 101 G CA -0.575 44.466 45.100 -0.098 0.000 1.051 101 G HN 0.668 nan 8.290 nan 0.000 0.560 102 E N -1.105 119.030 120.200 -0.109 0.000 2.398 102 E HA 0.428 4.778 4.350 0.000 0.000 0.263 102 E C 0.993 177.621 176.600 0.047 0.000 1.046 102 E CA 0.753 57.133 56.400 -0.034 0.000 0.908 102 E CB 0.716 30.384 29.700 -0.053 0.000 0.963 102 E HN 0.510 nan 8.360 nan 0.000 0.431 103 G N 1.605 110.422 108.800 0.028 0.000 2.624 103 G HA2 0.468 4.428 3.960 0.000 0.000 0.217 103 G HA3 0.468 4.428 3.960 0.000 0.000 0.217 103 G C 0.584 175.475 174.900 -0.016 0.000 1.506 103 G CA -0.106 44.991 45.100 -0.005 0.000 1.072 103 G HN 0.912 nan 8.290 nan 0.000 0.568 104 G N -0.786 107.955 108.800 -0.097 0.000 2.594 104 G HA2 0.034 3.995 3.960 0.000 0.000 0.297 104 G HA3 0.034 3.995 3.960 0.000 0.000 0.297 104 G C 1.458 176.163 174.900 -0.324 0.000 1.273 104 G CA 0.946 45.932 45.100 -0.191 0.000 0.974 104 G HN 1.780 nan 8.290 nan 0.000 0.552 105 G N -1.439 107.115 108.800 -0.410 0.000 2.615 105 G HA2 0.091 4.051 3.960 0.000 0.000 0.213 105 G HA3 0.091 4.051 3.960 0.000 0.000 0.213 105 G C 1.164 175.539 174.900 -0.875 0.000 1.135 105 G CA 1.697 46.452 45.100 -0.575 0.000 0.772 105 G HN 0.592 nan 8.290 nan 0.000 0.542 106 Y N -1.287 118.784 120.300 -0.381 0.000 2.457 106 Y HA 0.310 4.860 4.550 0.000 0.000 0.263 106 Y C 1.148 176.916 175.900 -0.219 0.000 1.164 106 Y CA -1.544 56.392 58.100 -0.273 0.000 1.274 106 Y CB -0.156 38.277 38.460 -0.046 0.000 1.097 106 Y HN 0.167 nan 8.280 nan 0.000 0.523 107 F N -0.965 119.009 119.950 0.041 0.000 2.945 107 F HA -0.336 4.191 4.527 0.000 0.000 0.334 107 F C 1.736 177.458 175.800 -0.129 0.000 0.683 107 F CA 1.116 59.072 58.000 -0.073 0.000 1.044 107 F CB -1.780 37.155 39.000 -0.108 0.000 1.478 107 F HN 0.148 nan 8.300 nan 0.000 0.324 108 G N 0.187 109.008 108.800 0.034 0.000 2.141 108 G HA2 -0.292 3.668 3.960 0.000 0.000 0.231 108 G HA3 -0.292 3.668 3.960 0.000 0.000 0.231 108 G C 0.682 175.480 174.900 -0.170 0.000 0.984 108 G CA 0.371 45.438 45.100 -0.056 0.000 0.660 108 G HN 1.056 nan 8.290 nan 0.000 0.525 109 I N -3.897 116.526 120.570 -0.245 0.000 4.181 109 I HA 0.558 4.728 4.170 0.000 0.000 0.331 109 I C 0.625 176.465 176.117 -0.461 0.000 1.312 109 I CA -0.545 60.451 61.300 -0.507 0.000 1.146 109 I CB 0.437 37.843 38.000 -0.989 0.000 1.074 109 I HN 0.051 nan 8.210 nan 0.000 0.402 110 Y N 3.112 123.181 120.300 -0.386 0.000 2.341 110 Y HA 0.571 5.121 4.550 0.000 0.000 0.337 110 Y C -0.786 174.868 175.900 -0.411 0.000 1.014 110 Y CA -1.364 56.520 58.100 -0.361 0.000 1.111 110 Y CB 1.168 39.514 38.460 -0.189 0.000 1.194 110 Y HN 0.119 nan 8.280 nan 0.000 0.462 111 N N 7.715 125.814 118.700 -1.002 0.000 2.623 111 N HA 0.409 5.149 4.740 0.000 0.000 0.256 111 N C -2.589 172.377 175.510 -0.908 0.000 1.045 111 N CA -2.377 50.222 53.050 -0.752 0.000 0.863 111 N CB 1.862 40.097 38.487 -0.419 0.000 1.182 111 N HN 0.266 nan 8.380 nan 0.000 0.523 112 P HA -0.145 nan 4.420 nan 0.000 0.216 112 P C 1.328 178.424 177.300 -0.339 0.000 1.150 112 P CA 1.306 64.048 63.100 -0.597 0.000 0.843 112 P CB 0.173 31.667 31.700 -0.343 0.000 0.787 113 L N -2.838 118.219 121.223 -0.276 0.000 2.675 113 L HA 0.613 4.953 4.340 0.000 0.000 0.239 113 L C 1.153 177.935 176.870 -0.147 0.000 1.151 113 L CA 1.395 56.133 54.840 -0.171 0.000 0.905 113 L CB -1.779 40.202 42.059 -0.131 0.000 1.057 113 L HN 0.204 nan 8.230 nan 0.000 0.435 114 S N -0.717 114.867 115.700 -0.193 0.000 3.225 114 S HA 0.472 4.942 4.470 0.000 0.000 0.128 114 S C -2.823 171.677 174.600 -0.167 0.000 0.806 114 S CA -0.398 57.728 58.200 -0.122 0.000 0.814 114 S CB -0.666 62.498 63.200 -0.060 0.000 1.476 114 S HN 0.179 nan 8.310 nan 0.000 0.608 115 P HA 0.507 nan 4.420 nan 0.000 0.271 115 P C -0.662 176.587 177.300 -0.085 0.000 1.220 115 P CA 0.113 63.027 63.100 -0.309 0.000 0.768 115 P CB -0.034 31.525 31.700 -0.236 0.000 0.848 116 Y N 2.459 122.777 120.300 0.030 0.000 2.485 116 Y HA 0.721 5.271 4.550 0.000 0.000 0.345 116 Y C -2.618 173.380 175.900 0.163 0.000 0.998 116 Y CA -3.865 54.283 58.100 0.080 0.000 1.059 116 Y CB -0.007 38.498 38.460 0.076 0.000 1.234 116 Y HN 0.249 nan 8.280 nan 0.000 0.461 117 P HA 0.271 nan 4.420 nan 0.000 0.269 117 P C -1.070 176.455 177.300 0.375 0.000 1.215 117 P CA 0.305 63.511 63.100 0.175 0.000 0.780 117 P CB 0.846 32.613 31.700 0.111 0.000 0.898 118 F N -1.326 118.735 119.950 0.185 0.000 2.744 118 F HA 0.562 5.089 4.527 0.000 0.000 0.311 118 F C -2.188 173.695 175.800 0.139 0.000 1.144 118 F CA -1.340 56.782 58.000 0.205 0.000 0.938 118 F CB 0.511 39.680 39.000 0.282 0.000 1.292 118 F HN 0.068 nan 8.300 nan 0.000 0.444 119 V N 2.051 122.231 119.914 0.442 0.000 2.540 119 V HA 0.956 5.076 4.120 0.000 0.000 0.302 119 V C -0.421 175.920 176.094 0.412 0.000 1.035 119 V CA -0.153 62.338 62.300 0.317 0.000 0.873 119 V CB 1.130 33.066 31.823 0.189 0.000 0.992 119 V HN 1.359 nan 8.190 nan 0.000 0.428 120 A N 4.083 127.144 122.820 0.402 0.000 2.572 120 A HA 0.893 5.213 4.320 0.000 0.000 0.295 120 A C -1.464 176.267 177.584 0.244 0.000 1.072 120 A CA -0.563 51.659 52.037 0.308 0.000 0.691 120 A CB 2.181 21.322 19.000 0.234 0.000 1.291 120 A HN 0.618 nan 8.150 nan 0.000 0.404 121 V N 2.396 122.458 119.914 0.246 0.000 2.357 121 V HA 0.438 4.558 4.120 0.000 0.000 0.284 121 V C -0.047 175.994 176.094 -0.088 0.000 1.018 121 V CA -0.335 62.037 62.300 0.119 0.000 0.841 121 V CB 1.107 33.080 31.823 0.249 0.000 0.991 121 V HN 1.006 nan 8.190 nan 0.000 0.437 122 E N 4.027 124.069 120.200 -0.264 0.000 2.212 122 E HA 0.654 5.004 4.350 0.000 0.000 0.270 122 E C -1.572 174.649 176.600 -0.633 0.000 0.956 122 E CA -0.747 55.402 56.400 -0.417 0.000 0.825 122 E CB 1.804 31.282 29.700 -0.371 0.000 1.167 122 E HN 0.408 nan 8.360 nan 0.000 0.400 123 F N 1.449 121.357 119.950 -0.070 0.000 2.453 123 F HA 0.215 4.742 4.527 0.000 0.000 0.358 123 F C -0.223 175.619 175.800 0.070 0.000 1.129 123 F CA -0.895 57.168 58.000 0.105 0.000 1.200 123 F CB 1.065 40.059 39.000 -0.010 0.000 1.431 123 F HN 0.440 nan 8.300 nan 0.000 0.503 124 D N 1.447 121.899 120.400 0.086 0.000 2.317 124 D HA 0.113 4.753 4.640 0.000 0.000 0.252 124 D C 1.061 177.317 176.300 -0.073 0.000 1.174 124 D CA 0.345 54.359 54.000 0.023 0.000 0.866 124 D CB 1.521 42.191 40.800 -0.218 0.000 1.127 124 D HN 0.570 nan 8.370 nan 0.000 0.467 125 T N 0.788 115.405 114.554 0.106 0.000 2.985 125 T HA 0.155 4.506 4.350 0.000 0.000 0.254 125 T C 0.419 175.178 174.700 0.099 0.000 1.021 125 T CA -0.401 61.744 62.100 0.075 0.000 0.957 125 T CB 0.075 69.051 68.868 0.180 0.000 1.047 125 T HN 0.229 nan 8.240 nan 0.000 0.511 126 F N 2.192 122.115 119.950 -0.046 0.000 2.495 126 F HA 0.636 5.163 4.527 0.000 0.000 0.327 126 F C -0.082 175.623 175.800 -0.158 0.000 1.103 126 F CA -1.763 56.172 58.000 -0.110 0.000 0.949 126 F CB 1.746 40.661 39.000 -0.142 0.000 1.142 126 F HN -0.153 nan 8.300 nan 0.000 0.457 127 R N 5.029 124.911 120.500 -1.031 0.000 2.248 127 R HA 0.292 4.632 4.340 0.000 0.000 0.337 127 R C -0.814 174.936 176.300 -0.917 0.000 1.106 127 R CA -0.254 55.400 56.100 -0.744 0.000 0.959 127 R CB -0.248 29.746 30.300 -0.511 0.000 1.075 127 R HN 0.770 nan 8.270 nan 0.000 0.480 128 N N 0.234 118.510 118.700 -0.706 0.000 2.379 128 N HA 0.018 4.758 4.740 0.000 0.000 0.260 128 N C 1.228 176.250 175.510 -0.813 0.000 1.254 128 N CA 0.134 52.650 53.050 -0.889 0.000 0.958 128 N CB 0.915 38.353 38.487 -1.748 0.000 1.208 128 N HN 0.545 nan 8.380 nan 0.000 0.532 129 T N -2.615 111.525 114.554 -0.690 0.000 2.803 129 T HA -0.184 4.166 4.350 0.000 0.000 0.269 129 T C 1.263 175.857 174.700 -0.177 0.000 1.052 129 T CA 1.355 63.268 62.100 -0.312 0.000 1.136 129 T CB -0.486 68.317 68.868 -0.108 0.000 0.864 129 T HN 0.793 nan 8.240 nan 0.000 0.467 130 W N 1.223 122.499 121.300 -0.040 0.000 3.290 130 W HA 0.528 5.188 4.660 0.000 0.000 0.287 130 W C -0.657 175.844 176.519 -0.030 0.000 1.288 130 W CA -1.239 56.087 57.345 -0.033 0.000 1.725 130 W CB -0.207 29.234 29.460 -0.032 0.000 1.103 130 W HN -0.081 nan 8.180 nan 0.000 0.670 131 D N 2.296 122.588 120.400 -0.179 0.000 2.268 131 D HA 0.306 4.946 4.640 0.000 0.000 0.249 131 D C -1.903 174.355 176.300 -0.070 0.000 1.008 131 D CA -1.631 52.341 54.000 -0.045 0.000 0.939 131 D CB 1.665 42.448 40.800 -0.028 0.000 1.170 131 D HN -0.142 nan 8.370 nan 0.000 0.468 132 P HA 0.137 nan 4.420 nan 0.000 0.301 132 P C -0.506 176.782 177.300 -0.019 0.000 1.309 132 P CA -0.608 62.429 63.100 -0.104 0.000 0.782 132 P CB 0.819 32.405 31.700 -0.189 0.000 1.282 133 Q N 0.287 120.084 119.800 -0.005 0.000 2.333 133 Q HA 0.113 4.454 4.340 0.000 0.000 0.299 133 Q C -0.497 175.587 176.000 0.141 0.000 1.067 133 Q CA 0.106 55.922 55.803 0.021 0.000 0.943 133 Q CB -0.133 28.605 28.738 -0.000 0.000 1.233 133 Q HN 0.293 nan 8.270 nan 0.000 0.401 134 I N 0.980 121.565 120.570 0.025 0.000 2.750 134 I HA 0.642 4.812 4.170 0.000 0.000 0.308 134 I C -2.547 173.467 176.117 -0.172 0.000 1.016 134 I CA -2.951 58.306 61.300 -0.073 0.000 1.098 134 I CB 0.833 38.731 38.000 -0.170 0.000 1.279 134 I HN 0.503 nan 8.210 nan 0.000 0.454 135 P HA 0.372 nan 4.420 nan 0.000 0.276 135 P C -1.305 175.689 177.300 -0.510 0.000 1.244 135 P CA -0.022 62.735 63.100 -0.572 0.000 0.801 135 P CB 0.421 31.512 31.700 -1.015 0.000 1.006 136 H N -1.061 117.906 119.070 -0.171 0.000 3.046 136 H HA 0.507 5.064 4.556 0.000 0.000 0.361 136 H C -1.197 174.341 175.328 0.349 0.000 1.235 136 H CA -0.953 55.163 56.048 0.113 0.000 1.146 136 H CB 0.635 30.437 29.762 0.068 0.000 1.859 136 H HN 0.157 nan 8.280 nan 0.000 0.548 137 I N 1.263 122.139 120.570 0.509 0.000 2.428 137 I HA 0.518 4.688 4.170 0.000 0.000 0.296 137 I C 0.562 176.786 176.117 0.177 0.000 0.985 137 I CA -0.331 61.074 61.300 0.175 0.000 1.260 137 I CB 1.772 39.819 38.000 0.077 0.000 1.389 137 I HN 0.767 nan 8.210 nan 0.000 0.484 138 G N 5.947 114.782 108.800 0.058 0.000 2.667 138 G HA2 0.689 4.649 3.960 0.000 0.000 0.298 138 G HA3 0.689 4.649 3.960 0.000 0.000 0.298 138 G C -1.163 173.772 174.900 0.058 0.000 1.377 138 G CA -0.526 44.640 45.100 0.110 0.000 0.964 138 G HN 0.447 nan 8.290 nan 0.000 0.493 139 I N 1.876 122.497 120.570 0.085 0.000 2.330 139 I HA 0.266 4.436 4.170 0.000 0.000 0.289 139 I C -0.993 175.191 176.117 0.112 0.000 1.001 139 I CA -0.729 60.633 61.300 0.103 0.000 1.193 139 I CB 1.718 39.781 38.000 0.105 0.000 1.345 139 I HN 0.242 nan 8.210 nan 0.000 0.461 140 D N 6.594 127.085 120.400 0.151 0.000 2.278 140 D HA 0.395 5.035 4.640 0.000 0.000 0.245 140 D C -0.558 175.808 176.300 0.110 0.000 1.052 140 D CA -0.228 53.871 54.000 0.164 0.000 0.834 140 D CB 2.790 43.775 40.800 0.310 0.000 1.194 140 D HN 0.036 nan 8.370 nan 0.000 0.481 141 V N 3.707 123.595 119.914 -0.043 0.000 2.349 141 V HA 0.192 4.312 4.120 0.000 0.000 0.284 141 V C 0.358 176.208 176.094 -0.406 0.000 1.014 141 V CA -0.825 61.374 62.300 -0.169 0.000 0.826 141 V CB 0.874 32.646 31.823 -0.085 0.000 1.009 141 V HN 0.532 nan 8.190 nan 0.000 0.431 142 N N 1.737 119.894 118.700 -0.905 0.000 2.765 142 N HA -0.192 4.549 4.740 0.000 0.000 0.248 142 N C 0.164 175.238 175.510 -0.726 0.000 1.063 142 N CA 1.764 54.205 53.050 -1.015 0.000 0.862 142 N CB -0.610 37.629 38.487 -0.414 0.000 1.145 142 N HN 0.853 nan 8.380 nan 0.000 0.581 143 S N -1.837 113.536 115.700 -0.545 0.000 2.588 143 S HA 0.532 5.002 4.470 0.000 0.000 0.269 143 S C 0.257 174.838 174.600 -0.032 0.000 1.157 143 S CA -0.403 57.633 58.200 -0.274 0.000 0.824 143 S CB 1.741 64.775 63.200 -0.276 0.000 1.126 143 S HN -0.161 nan 8.310 nan 0.000 0.464 144 V N 2.463 122.268 119.914 -0.182 0.000 3.649 144 V HA 0.361 4.481 4.120 0.000 0.000 0.275 144 V C 0.128 176.139 176.094 -0.139 0.000 1.281 144 V CA 0.436 62.703 62.300 -0.054 0.000 1.143 144 V CB -0.404 31.322 31.823 -0.163 0.000 0.892 144 V HN 0.656 nan 8.190 nan 0.000 0.441 145 I N 1.192 121.623 120.570 -0.232 0.000 2.256 145 I HA 0.167 4.338 4.170 0.000 0.000 0.294 145 I C 0.689 176.803 176.117 -0.004 0.000 1.127 145 I CA 0.039 61.271 61.300 -0.112 0.000 1.247 145 I CB 0.366 38.272 38.000 -0.156 0.000 1.460 145 I HN 0.103 nan 8.210 nan 0.000 0.511 146 S N 3.000 118.745 115.700 0.076 0.000 2.554 146 S HA -0.076 4.394 4.470 0.000 0.000 0.290 146 S C 1.634 176.255 174.600 0.035 0.000 1.309 146 S CA 0.318 58.560 58.200 0.071 0.000 1.047 146 S CB 0.730 63.986 63.200 0.094 0.000 0.828 146 S HN 0.803 nan 8.310 nan 0.000 0.509 147 T N -0.462 114.113 114.554 0.035 0.000 2.937 147 T HA 0.167 4.517 4.350 0.000 0.000 0.260 147 T C 0.403 175.120 174.700 0.029 0.000 1.051 147 T CA 0.551 62.665 62.100 0.024 0.000 1.141 147 T CB 0.001 68.884 68.868 0.026 0.000 0.879 147 T HN 0.361 nan 8.240 nan 0.000 0.459 148 K N 0.127 120.551 120.400 0.041 0.000 2.469 148 K HA 0.711 5.031 4.320 0.000 0.000 0.254 148 K C -1.427 175.199 176.600 0.043 0.000 0.939 148 K CA -0.401 55.911 56.287 0.041 0.000 0.812 148 K CB 2.613 35.146 32.500 0.055 0.000 1.301 148 K HN 0.065 nan 8.250 nan 0.000 0.433 149 T N 1.062 115.634 114.554 0.030 0.000 2.933 149 T HA 0.615 4.965 4.350 0.000 0.000 0.305 149 T C -1.920 172.817 174.700 0.062 0.000 1.092 149 T CA -0.592 61.520 62.100 0.019 0.000 1.008 149 T CB 1.511 70.311 68.868 -0.112 0.000 1.102 149 T HN 0.276 nan 8.240 nan 0.000 0.469 150 V N 5.782 125.774 119.914 0.131 0.000 2.733 150 V HA 0.703 4.823 4.120 0.000 0.000 0.306 150 V C -2.593 173.654 176.094 0.255 0.000 1.084 150 V CA -2.295 60.113 62.300 0.179 0.000 0.905 150 V CB 2.622 34.568 31.823 0.205 0.000 1.010 150 V HN 0.686 nan 8.190 nan 0.000 0.424 151 P HA 0.428 nan 4.420 nan 0.000 0.277 151 P C -1.371 176.043 177.300 0.190 0.000 1.240 151 P CA -0.016 63.192 63.100 0.180 0.000 0.798 151 P CB 1.097 32.867 31.700 0.117 0.000 0.979 152 F N -1.879 118.011 119.950 -0.099 0.000 2.668 152 F HA 0.602 5.129 4.527 0.000 0.000 0.309 152 F C -1.301 174.390 175.800 -0.182 0.000 1.117 152 F CA -0.929 56.775 58.000 -0.493 0.000 0.951 152 F CB 0.852 39.294 39.000 -0.931 0.000 1.323 152 F HN 0.039 nan 8.300 nan 0.000 0.451 153 T N 4.106 118.721 114.554 0.101 0.000 2.749 153 T HA 0.478 4.828 4.350 0.000 0.000 0.287 153 T C -0.554 174.185 174.700 0.064 0.000 0.970 153 T CA -0.362 61.768 62.100 0.051 0.000 0.980 153 T CB 1.022 69.955 68.868 0.107 0.000 0.924 153 T HN 0.749 nan 8.240 nan 0.000 0.456 154 L N 3.150 124.362 121.223 -0.020 0.000 2.439 154 L HA 0.340 4.680 4.340 0.000 0.000 0.269 154 L C 0.195 176.846 176.870 -0.365 0.000 1.179 154 L CA -0.012 54.791 54.840 -0.062 0.000 0.828 154 L CB 0.563 42.695 42.059 0.122 0.000 1.106 154 L HN 0.512 nan 8.230 nan 0.000 0.467 155 D N 3.280 123.292 120.400 -0.646 0.000 2.485 155 D HA 0.095 4.735 4.640 0.000 0.000 0.221 155 D C -0.320 175.905 176.300 -0.125 0.000 1.112 155 D CA -0.317 53.442 54.000 -0.402 0.000 0.911 155 D CB -0.178 40.347 40.800 -0.458 0.000 1.019 155 D HN 0.449 nan 8.370 nan 0.000 0.516 156 N N 2.687 121.343 118.700 -0.073 0.000 2.236 156 N HA -0.005 4.735 4.740 0.000 0.000 0.274 156 N C 1.382 176.887 175.510 -0.009 0.000 1.339 156 N CA 1.664 54.701 53.050 -0.021 0.000 0.845 156 N CB 0.308 38.776 38.487 -0.031 0.000 1.091 156 N HN 0.744 nan 8.380 nan 0.000 0.489 157 G N 1.836 110.646 108.800 0.017 0.000 2.189 157 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 157 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 157 G C 0.606 175.523 174.900 0.028 0.000 0.975 157 G CA 0.638 45.747 45.100 0.016 0.000 0.644 157 G HN 0.893 nan 8.290 nan 0.000 0.537 158 G N -0.917 107.905 108.800 0.037 0.000 2.588 158 G HA2 0.605 4.565 3.960 0.000 0.000 0.281 158 G HA3 0.605 4.565 3.960 0.000 0.000 0.281 158 G C 0.095 175.034 174.900 0.064 0.000 1.236 158 G CA -0.707 44.422 45.100 0.047 0.000 0.969 158 G HN 0.567 nan 8.290 nan 0.000 0.504 159 I N 0.508 121.104 120.570 0.045 0.000 2.428 159 I HA 0.502 4.672 4.170 0.000 0.000 0.296 159 I C 0.453 176.497 176.117 -0.121 0.000 0.985 159 I CA -0.522 60.750 61.300 -0.046 0.000 1.260 159 I CB 1.819 39.792 38.000 -0.045 0.000 1.389 159 I HN 0.489 nan 8.210 nan 0.000 0.484 160 A N 5.944 128.477 122.820 -0.478 0.000 2.355 160 A HA 0.652 4.972 4.320 0.000 0.000 0.317 160 A C -0.962 176.167 177.584 -0.758 0.000 1.094 160 A CA -0.765 50.734 52.037 -0.897 0.000 0.764 160 A CB 0.899 18.832 19.000 -1.779 0.000 1.230 160 A HN 0.681 nan 8.150 nan 0.000 0.448 161 N N 0.892 119.232 118.700 -0.601 0.000 2.400 161 N HA 0.556 5.296 4.740 0.000 0.000 0.288 161 N C -1.152 174.070 175.510 -0.480 0.000 1.024 161 N CA -0.220 52.573 53.050 -0.428 0.000 0.894 161 N CB 1.993 40.321 38.487 -0.266 0.000 1.173 161 N HN 0.315 nan 8.380 nan 0.000 0.487 162 V N 1.848 121.435 119.914 -0.545 0.000 2.604 162 V HA 0.495 4.615 4.120 0.000 0.000 0.305 162 V C -0.275 175.545 176.094 -0.456 0.000 1.043 162 V CA -0.766 61.190 62.300 -0.574 0.000 0.888 162 V CB 2.279 33.503 31.823 -0.999 0.000 0.995 162 V HN 0.295 nan 8.190 nan 0.000 0.429 163 V N 6.034 125.791 119.914 -0.262 0.000 2.483 163 V HA 0.553 4.673 4.120 0.000 0.000 0.297 163 V C -0.488 175.523 176.094 -0.140 0.000 1.027 163 V CA -0.331 61.861 62.300 -0.180 0.000 0.855 163 V CB 1.793 33.530 31.823 -0.143 0.000 0.995 163 V HN 0.687 nan 8.190 nan 0.000 0.424 164 I N 4.646 125.150 120.570 -0.109 0.000 2.436 164 I HA 0.568 4.738 4.170 0.000 0.000 0.289 164 I C -0.358 175.672 176.117 -0.145 0.000 1.010 164 I CA -0.592 60.666 61.300 -0.069 0.000 1.098 164 I CB 2.029 40.054 38.000 0.042 0.000 1.266 164 I HN 0.502 nan 8.210 nan 0.000 0.434 165 K N 5.308 125.505 120.400 -0.338 0.000 2.427 165 K HA 0.459 4.779 4.320 0.000 0.000 0.252 165 K C -1.952 174.414 176.600 -0.391 0.000 0.931 165 K CA -0.697 55.309 56.287 -0.469 0.000 0.793 165 K CB 2.296 34.362 32.500 -0.724 0.000 1.211 165 K HN 0.460 nan 8.250 nan 0.000 0.426 166 Y N 2.152 122.051 120.300 -0.668 0.000 2.338 166 Y HA 0.319 4.869 4.550 0.000 0.000 0.333 166 Y C -1.399 174.324 175.900 -0.295 0.000 0.968 166 Y CA -0.918 56.848 58.100 -0.557 0.000 1.123 166 Y CB 1.617 39.411 38.460 -1.110 0.000 1.165 166 Y HN 0.630 nan 8.280 nan 0.000 0.452 167 D N 4.531 124.451 120.400 -0.800 0.000 2.412 167 D HA 0.474 5.114 4.640 0.000 0.000 0.224 167 D C 0.659 176.494 176.300 -0.775 0.000 1.093 167 D CA 0.399 54.057 54.000 -0.569 0.000 0.850 167 D CB 1.537 42.149 40.800 -0.312 0.000 1.046 167 D HN 0.751 nan 8.370 nan 0.000 0.507 168 A N 2.379 124.920 122.820 -0.464 0.000 1.933 168 A HA -0.182 4.138 4.320 0.000 0.000 0.218 168 A C 2.172 179.669 177.584 -0.145 0.000 1.175 168 A CA 1.872 53.781 52.037 -0.213 0.000 0.628 168 A CB -0.542 18.479 19.000 0.035 0.000 0.814 168 A HN 0.578 nan 8.150 nan 0.000 0.444 169 S N -0.389 115.231 115.700 -0.132 0.000 2.383 169 S HA -0.148 4.322 4.470 0.000 0.000 0.227 169 S C 1.771 176.311 174.600 -0.100 0.000 1.026 169 S CA 1.937 60.085 58.200 -0.087 0.000 0.981 169 S CB -1.054 62.104 63.200 -0.070 0.000 0.818 169 S HN 0.792 nan 8.310 nan 0.000 0.472 170 T N -1.851 112.613 114.554 -0.151 0.000 3.014 170 T HA 0.354 4.704 4.350 0.000 0.000 0.250 170 T C 0.528 175.149 174.700 -0.131 0.000 1.060 170 T CA 0.069 62.091 62.100 -0.130 0.000 1.040 170 T CB -0.485 68.297 68.868 -0.143 0.000 0.971 170 T HN 0.445 nan 8.240 nan 0.000 0.497 171 K N 0.660 120.932 120.400 -0.214 0.000 3.230 171 K HA -0.117 4.203 4.320 0.000 0.000 0.285 171 K C -0.570 175.992 176.600 -0.063 0.000 1.196 171 K CA 0.389 56.596 56.287 -0.133 0.000 0.838 171 K CB -2.098 30.427 32.500 0.040 0.000 1.262 171 K HN 0.552 nan 8.250 nan 0.000 0.492 172 I N 1.597 122.051 120.570 -0.194 0.000 2.342 172 I HA 0.165 4.335 4.170 0.000 0.000 0.291 172 I C 0.040 176.205 176.117 0.080 0.000 1.010 172 I CA -0.932 60.332 61.300 -0.059 0.000 1.308 172 I CB 0.841 38.747 38.000 -0.156 0.000 1.400 172 I HN -0.005 nan 8.210 nan 0.000 0.488 173 L N 8.613 129.987 121.223 0.252 0.000 2.280 173 L HA 0.417 4.757 4.340 0.000 0.000 0.287 173 L C -0.644 176.411 176.870 0.307 0.000 1.023 173 L CA 0.020 55.068 54.840 0.348 0.000 0.819 173 L CB 0.401 42.664 42.059 0.340 0.000 1.212 173 L HN 0.589 nan 8.230 nan 0.000 0.420 174 H N 3.327 122.425 119.070 0.047 0.000 2.529 174 H HA 0.751 5.307 4.556 0.000 0.000 0.348 174 H C -0.818 174.538 175.328 0.048 0.000 1.079 174 H CA -1.313 54.758 56.048 0.038 0.000 1.198 174 H CB 1.709 31.473 29.762 0.003 0.000 1.521 174 H HN 0.467 nan 8.280 nan 0.000 0.514 175 V N 2.198 122.183 119.914 0.119 0.000 2.680 175 V HA 0.721 4.841 4.120 0.000 0.000 0.309 175 V C -1.138 175.000 176.094 0.073 0.000 1.052 175 V CA -0.681 61.658 62.300 0.066 0.000 0.908 175 V CB 1.688 33.581 31.823 0.117 0.000 1.001 175 V HN 0.666 nan 8.190 nan 0.000 0.431 176 V N 6.031 125.960 119.914 0.025 0.000 2.604 176 V HA 0.619 4.739 4.120 0.000 0.000 0.305 176 V C -0.647 175.435 176.094 -0.019 0.000 1.043 176 V CA -0.536 61.775 62.300 0.018 0.000 0.888 176 V CB 1.535 33.343 31.823 -0.024 0.000 0.995 176 V HN 0.987 nan 8.190 nan 0.000 0.429 177 L N 6.082 127.308 121.223 0.005 0.000 2.349 177 L HA 0.843 5.183 4.340 0.000 0.000 0.278 177 L C -0.930 175.846 176.870 -0.156 0.000 0.996 177 L CA -0.070 54.697 54.840 -0.121 0.000 0.825 177 L CB 1.824 43.834 42.059 -0.082 0.000 1.243 177 L HN 0.442 nan 8.230 nan 0.000 0.412 178 V N 5.500 125.205 119.914 -0.348 0.000 2.638 178 V HA 0.477 4.597 4.120 0.000 0.000 0.306 178 V C -0.963 174.882 176.094 -0.414 0.000 1.052 178 V CA -0.308 61.836 62.300 -0.260 0.000 0.885 178 V CB 1.801 33.528 31.823 -0.160 0.000 0.999 178 V HN 0.537 nan 8.190 nan 0.000 0.424 179 F N 6.353 126.289 119.950 -0.022 0.000 2.307 179 F HA 0.410 4.937 4.527 0.000 0.000 0.369 179 F C -1.103 174.677 175.800 -0.032 0.000 1.076 179 F CA -2.252 55.724 58.000 -0.039 0.000 1.149 179 F CB 1.523 40.546 39.000 0.040 0.000 1.410 179 F HN 0.372 nan 8.300 nan 0.000 0.481 180 P HA -0.196 nan 4.420 nan 0.000 0.217 180 P C 1.361 178.693 177.300 0.053 0.000 1.148 180 P CA 1.378 64.500 63.100 0.036 0.000 0.828 180 P CB 0.362 32.059 31.700 -0.005 0.000 0.783 181 S N -0.514 115.230 115.700 0.074 0.000 2.428 181 S HA 0.028 4.498 4.470 0.000 0.000 0.230 181 S C 1.875 176.505 174.600 0.050 0.000 1.014 181 S CA 0.830 59.060 58.200 0.050 0.000 0.957 181 S CB -0.521 62.704 63.200 0.042 0.000 0.784 181 S HN 0.191 nan 8.310 nan 0.000 0.499 182 L N -0.330 120.941 121.223 0.081 0.000 2.556 182 L HA 0.315 4.656 4.340 0.000 0.000 0.226 182 L C 1.683 178.592 176.870 0.065 0.000 1.089 182 L CA 0.400 55.280 54.840 0.066 0.000 0.864 182 L CB -0.377 41.724 42.059 0.070 0.000 1.067 182 L HN 0.426 nan 8.230 nan 0.000 0.477 183 G N 1.438 110.282 108.800 0.073 0.000 2.148 183 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 183 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 183 G C 0.402 175.317 174.900 0.026 0.000 0.981 183 G CA 0.509 45.632 45.100 0.038 0.000 0.670 183 G HN 0.410 nan 8.290 nan 0.000 0.528 184 T N -0.912 113.688 114.554 0.078 0.000 2.889 184 T HA 0.712 5.062 4.350 0.000 0.000 0.291 184 T C 0.170 174.817 174.700 -0.088 0.000 0.995 184 T CA -0.555 61.542 62.100 -0.005 0.000 1.092 184 T CB 2.247 71.196 68.868 0.135 0.000 0.954 184 T HN 0.553 nan 8.240 nan 0.000 0.506 185 I N 2.399 122.774 120.570 -0.325 0.000 2.466 185 I HA 0.412 4.582 4.170 0.000 0.000 0.289 185 I C -1.256 174.586 176.117 -0.459 0.000 1.026 185 I CA -1.156 59.988 61.300 -0.259 0.000 1.078 185 I CB 1.689 39.608 38.000 -0.134 0.000 1.249 185 I HN 0.651 nan 8.210 nan 0.000 0.429 186 Y N 3.078 123.410 120.300 0.053 0.000 2.409 186 Y HA 0.622 5.172 4.550 0.000 0.000 0.343 186 Y C 0.284 176.220 175.900 0.060 0.000 0.973 186 Y CA -0.766 57.387 58.100 0.089 0.000 1.064 186 Y CB 2.380 40.922 38.460 0.136 0.000 1.207 186 Y HN 0.408 nan 8.280 nan 0.000 0.452 187 T N 4.324 119.006 114.554 0.213 0.000 2.909 187 T HA 0.780 5.130 4.350 0.000 0.000 0.299 187 T C -1.675 173.117 174.700 0.153 0.000 1.073 187 T CA -0.542 61.647 62.100 0.148 0.000 0.999 187 T CB 0.960 69.885 68.868 0.095 0.000 1.098 187 T HN 0.678 nan 8.240 nan 0.000 0.477 188 I N 2.580 123.232 120.570 0.137 0.000 2.787 188 I HA 0.747 4.917 4.170 0.000 0.000 0.294 188 I C -1.649 174.543 176.117 0.126 0.000 1.365 188 I CA -0.574 60.801 61.300 0.125 0.000 1.029 188 I CB 1.780 39.856 38.000 0.127 0.000 1.313 188 I HN 0.923 nan 8.210 nan 0.000 0.431 189 A N 4.523 127.407 122.820 0.106 0.000 2.587 189 A HA 0.857 5.177 4.320 0.000 0.000 0.293 189 A C -1.883 175.753 177.584 0.085 0.000 1.087 189 A CA -0.362 51.742 52.037 0.110 0.000 0.692 189 A CB 2.042 21.088 19.000 0.077 0.000 1.291 189 A HN 0.674 nan 8.150 nan 0.000 0.407 190 D N -0.510 119.947 120.400 0.095 0.000 2.671 190 D HA 0.440 5.080 4.640 0.000 0.000 0.273 190 D C -1.458 174.897 176.300 0.092 0.000 1.264 190 D CA -0.292 53.755 54.000 0.079 0.000 0.788 190 D CB 1.284 42.134 40.800 0.083 0.000 1.324 190 D HN 0.456 nan 8.370 nan 0.000 0.424 191 I N 1.338 121.951 120.570 0.072 0.000 2.315 191 I HA 0.432 4.602 4.170 0.000 0.000 0.291 191 I C -0.390 175.790 176.117 0.105 0.000 1.006 191 I CA -0.686 60.663 61.300 0.082 0.000 1.265 191 I CB 1.427 39.452 38.000 0.041 0.000 1.387 191 I HN 0.027 nan 8.210 nan 0.000 0.475 192 V N 5.107 125.125 119.914 0.174 0.000 2.623 192 V HA 0.255 4.375 4.120 0.000 0.000 0.304 192 V C -0.595 175.599 176.094 0.168 0.000 1.054 192 V CA -0.665 61.721 62.300 0.143 0.000 0.882 192 V CB 2.243 34.144 31.823 0.130 0.000 1.002 192 V HN 0.614 nan 8.190 nan 0.000 0.424 193 D N 4.078 124.520 120.400 0.070 0.000 2.485 193 D HA 0.346 4.986 4.640 0.000 0.000 0.221 193 D C 1.104 177.380 176.300 -0.040 0.000 1.112 193 D CA -0.162 53.861 54.000 0.039 0.000 0.911 193 D CB 1.231 42.022 40.800 -0.016 0.000 1.019 193 D HN 0.455 nan 8.370 nan 0.000 0.516 194 L N 2.878 124.073 121.223 -0.047 0.000 2.013 194 L HA -0.191 4.149 4.340 0.000 0.000 0.212 194 L C 2.502 179.229 176.870 -0.238 0.000 1.073 194 L CA 1.081 55.859 54.840 -0.104 0.000 0.753 194 L CB -0.340 41.672 42.059 -0.078 0.000 0.890 194 L HN 0.370 nan 8.230 nan 0.000 0.432 195 K N -0.032 120.095 120.400 -0.456 0.000 2.218 195 K HA -0.274 4.046 4.320 0.000 0.000 0.205 195 K C 2.115 178.284 176.600 -0.718 0.000 1.046 195 K CA 1.629 57.256 56.287 -1.099 0.000 0.933 195 K CB 0.089 32.010 32.500 -0.964 0.000 0.728 195 K HN 0.180 nan 8.250 nan 0.000 0.454 196 Q N -0.357 119.237 119.800 -0.342 0.000 2.354 196 Q HA -0.037 4.303 4.340 0.000 0.000 0.203 196 Q C 1.696 177.637 176.000 -0.098 0.000 0.933 196 Q CA 0.894 56.583 55.803 -0.190 0.000 0.901 196 Q CB 0.661 29.326 28.738 -0.121 0.000 1.007 196 Q HN 0.351 nan 8.270 nan 0.000 0.495 197 V N -3.786 116.083 119.914 -0.075 0.000 3.379 197 V HA 0.366 4.486 4.120 0.000 0.000 0.249 197 V C 0.578 176.703 176.094 0.051 0.000 1.184 197 V CA 0.045 62.335 62.300 -0.017 0.000 1.106 197 V CB 0.118 31.924 31.823 -0.029 0.000 0.826 197 V HN 0.009 nan 8.190 nan 0.000 0.465 198 L N 1.742 123.020 121.223 0.093 0.000 2.319 198 L HA 0.633 4.973 4.340 0.000 0.000 0.267 198 L C -2.439 174.680 176.870 0.415 0.000 1.011 198 L CA -2.132 52.832 54.840 0.207 0.000 0.818 198 L CB 2.287 44.465 42.059 0.199 0.000 1.316 198 L HN 0.001 nan 8.230 nan 0.000 0.432 199 P HA 0.146 nan 4.420 nan 0.000 0.276 199 P C -0.218 177.207 177.300 0.208 0.000 1.261 199 P CA -0.385 62.897 63.100 0.303 0.000 0.800 199 P CB 0.932 32.707 31.700 0.124 0.000 1.066 200 E N -0.421 119.604 120.200 -0.293 0.000 2.118 200 E HA -0.072 4.278 4.350 0.000 0.000 0.195 200 E C 0.297 176.767 176.600 -0.217 0.000 0.992 200 E CA 1.215 57.209 56.400 -0.677 0.000 0.804 200 E CB -0.090 29.141 29.700 -0.781 0.000 0.741 200 E HN 0.337 nan 8.360 nan 0.000 0.458 201 S N 0.060 115.694 115.700 -0.110 0.000 2.472 201 S HA 0.445 4.915 4.470 0.000 0.000 0.303 201 S C -0.384 174.210 174.600 -0.009 0.000 1.099 201 S CA -0.810 57.363 58.200 -0.045 0.000 1.077 201 S CB 1.862 65.028 63.200 -0.055 0.000 1.031 201 S HN 0.164 nan 8.310 nan 0.000 0.487 202 V N 1.369 121.279 119.914 -0.006 0.000 3.165 202 V HA 0.688 4.808 4.120 0.000 0.000 0.309 202 V C -1.068 174.982 176.094 -0.073 0.000 1.267 202 V CA -1.165 61.118 62.300 -0.027 0.000 1.067 202 V CB 1.783 33.601 31.823 -0.008 0.000 1.082 202 V HN 0.791 nan 8.190 nan 0.000 0.451 203 N N -0.465 118.155 118.700 -0.133 0.000 2.319 203 N HA 0.792 5.533 4.740 0.000 0.000 0.305 203 N C -1.044 174.251 175.510 -0.359 0.000 1.103 203 N CA -0.701 52.237 53.050 -0.188 0.000 0.815 203 N CB 2.387 40.759 38.487 -0.190 0.000 1.288 203 N HN 0.922 nan 8.380 nan 0.000 0.493 204 V N -1.268 118.434 119.914 -0.353 0.000 2.769 204 V HA 1.053 5.173 4.120 0.000 0.000 0.312 204 V C 0.345 176.140 176.094 -0.498 0.000 1.061 204 V CA -0.404 61.569 62.300 -0.544 0.000 0.931 204 V CB 1.058 32.626 31.823 -0.425 0.000 1.010 204 V HN 0.837 nan 8.190 nan 0.000 0.433 205 G N 1.780 109.983 108.800 -0.996 0.000 2.335 205 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 205 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 205 G C -1.973 172.254 174.900 -1.121 0.000 1.261 205 G CA -0.688 43.879 45.100 -0.889 0.000 0.871 205 G HN 0.746 nan 8.290 nan 0.000 0.491 206 F N -0.116 119.643 119.950 -0.319 0.000 2.579 206 F HA 0.872 5.399 4.527 0.000 0.000 0.324 206 F C 0.520 176.352 175.800 0.054 0.000 1.058 206 F CA -0.804 57.105 58.000 -0.152 0.000 0.944 206 F CB 2.650 41.440 39.000 -0.350 0.000 1.245 206 F HN 0.558 nan 8.300 nan 0.000 0.477 207 S N 0.653 116.462 115.700 0.181 0.000 2.533 207 S HA 0.893 5.363 4.470 0.000 0.000 0.271 207 S C -1.499 173.071 174.600 -0.051 0.000 1.143 207 S CA -0.265 57.947 58.200 0.019 0.000 0.891 207 S CB 1.342 64.440 63.200 -0.169 0.000 1.105 207 S HN 1.113 nan 8.310 nan 0.000 0.468 208 A N 2.019 124.791 122.820 -0.079 0.000 2.593 208 A HA 1.042 5.362 4.320 0.000 0.000 0.290 208 A C -0.970 176.528 177.584 -0.143 0.000 1.126 208 A CA -0.235 51.681 52.037 -0.201 0.000 0.695 208 A CB 1.302 20.061 19.000 -0.401 0.000 1.290 208 A HN 1.863 nan 8.150 nan 0.000 0.414 209 A N -0.153 122.548 122.820 -0.200 0.000 2.589 209 A HA 0.859 5.179 4.320 0.000 0.000 0.296 209 A C -0.194 177.404 177.584 0.024 0.000 1.062 209 A CA 0.203 52.208 52.037 -0.054 0.000 0.686 209 A CB 0.870 19.854 19.000 -0.026 0.000 1.282 209 A HN 2.076 nan 8.150 nan 0.000 0.404 210 T N -0.856 113.752 114.554 0.089 0.000 2.922 210 T HA 0.719 5.069 4.350 0.000 0.000 0.281 210 T C 0.850 175.578 174.700 0.047 0.000 1.005 210 T CA -0.092 62.102 62.100 0.157 0.000 0.982 210 T CB 0.867 69.864 68.868 0.214 0.000 1.158 210 T HN 1.930 nan 8.240 nan 0.000 0.566 211 G N 0.359 109.205 108.800 0.078 0.000 2.187 211 G HA2 0.223 4.183 3.960 0.000 0.000 0.239 211 G HA3 0.223 4.183 3.960 0.000 0.000 0.239 211 G C -0.300 174.552 174.900 -0.081 0.000 1.200 211 G CA -0.114 44.984 45.100 -0.003 0.000 0.888 211 G HN 0.928 nan 8.290 nan 0.000 0.482 212 D N 2.330 122.620 120.400 -0.184 0.000 2.304 212 D HA 0.296 4.936 4.640 0.000 0.000 0.250 212 D C -1.000 175.121 176.300 -0.297 0.000 1.107 212 D CA -1.613 52.245 54.000 -0.237 0.000 0.885 212 D CB 1.433 42.121 40.800 -0.188 0.000 1.192 212 D HN 0.063 nan 8.370 nan 0.000 0.436 213 P HA -0.200 nan 4.420 nan 0.000 0.216 213 P C 1.211 178.387 177.300 -0.207 0.000 1.150 213 P CA 1.383 64.097 63.100 -0.644 0.000 0.843 213 P CB -0.029 31.304 31.700 -0.611 0.000 0.787 214 S N -1.119 114.497 115.700 -0.142 0.000 2.462 214 S HA -0.122 4.348 4.470 0.000 0.000 0.243 214 S C 2.121 176.721 174.600 -0.001 0.000 1.003 214 S CA 1.435 59.605 58.200 -0.051 0.000 0.970 214 S CB -1.765 61.408 63.200 -0.045 0.000 0.762 214 S HN 0.251 nan 8.310 nan 0.000 0.510 215 G N 0.961 109.764 108.800 0.005 0.000 2.712 215 G HA2 0.124 4.084 3.960 0.000 0.000 0.212 215 G HA3 0.124 4.084 3.960 0.000 0.000 0.212 215 G C 0.513 175.509 174.900 0.160 0.000 1.142 215 G CA -0.025 45.113 45.100 0.064 0.000 0.789 215 G HN 0.589 nan 8.290 nan 0.000 0.535 216 K N -1.010 119.531 120.400 0.235 0.000 3.088 216 K HA -0.151 4.169 4.320 0.000 0.000 0.273 216 K C -0.535 176.220 176.600 0.258 0.000 1.111 216 K CA 0.763 57.231 56.287 0.301 0.000 0.803 216 K CB -1.010 31.581 32.500 0.152 0.000 1.226 216 K HN 0.320 nan 8.250 nan 0.000 0.485 217 Q N 0.274 120.282 119.800 0.346 0.000 2.347 217 Q HA 0.235 4.575 4.340 0.000 0.000 0.265 217 Q C 0.419 176.429 176.000 0.017 0.000 1.024 217 Q CA -0.228 55.644 55.803 0.116 0.000 0.731 217 Q CB 1.444 30.280 28.738 0.163 0.000 1.245 217 Q HN 0.173 nan 8.270 nan 0.000 0.472 218 R N 0.864 121.040 120.500 -0.542 0.000 2.235 218 R HA -0.026 4.314 4.340 0.000 0.000 0.213 218 R C 0.803 176.889 176.300 -0.357 0.000 1.059 218 R CA 0.710 56.243 56.100 -0.944 0.000 0.997 218 R CB 0.363 29.955 30.300 -1.179 0.000 0.884 218 R HN 0.348 nan 8.270 nan 0.000 0.462 219 N N 0.666 119.232 118.700 -0.223 0.000 2.463 219 N HA 0.007 4.747 4.740 0.000 0.000 0.181 219 N C -0.056 175.580 175.510 0.210 0.000 1.078 219 N CA 0.407 53.420 53.050 -0.062 0.000 0.902 219 N CB 0.345 38.742 38.487 -0.150 0.000 0.970 219 N HN 0.105 nan 8.380 nan 0.000 0.451 220 A N 0.398 123.345 122.820 0.211 0.000 3.026 220 A HA 0.356 4.676 4.320 0.000 0.000 0.272 220 A C 0.460 178.200 177.584 0.261 0.000 1.782 220 A CA 0.178 52.388 52.037 0.288 0.000 1.451 220 A CB -0.551 18.610 19.000 0.268 0.000 1.081 220 A HN 0.087 nan 8.150 nan 0.000 0.611 221 T N 0.293 115.006 114.554 0.265 0.000 2.739 221 T HA 0.634 4.984 4.350 0.000 0.000 0.303 221 T C -1.520 173.251 174.700 0.118 0.000 1.389 221 T CA 0.022 62.256 62.100 0.223 0.000 1.001 221 T CB 1.303 70.331 68.868 0.267 0.000 1.436 221 T HN 0.899 nan 8.240 nan 0.000 0.500 222 E N -0.492 119.724 120.200 0.027 0.000 2.427 222 E HA 0.466 4.816 4.350 0.000 0.000 0.279 222 E C -1.290 175.140 176.600 -0.282 0.000 1.120 222 E CA -1.148 55.170 56.400 -0.137 0.000 0.869 222 E CB 0.438 30.055 29.700 -0.139 0.000 1.393 222 E HN 0.721 nan 8.360 nan 0.000 0.443 223 T N -1.472 112.898 114.554 -0.307 0.000 2.918 223 T HA 0.521 4.871 4.350 0.000 0.000 0.283 223 T C -0.462 173.920 174.700 -0.530 0.000 1.001 223 T CA -0.522 61.413 62.100 -0.275 0.000 1.041 223 T CB 0.633 69.434 68.868 -0.112 0.000 1.028 223 T HN 0.576 nan 8.240 nan 0.000 0.511 224 H N 0.100 119.183 119.070 0.022 0.000 2.538 224 H HA 0.351 4.907 4.556 0.000 0.000 0.239 224 H C -1.134 174.172 175.328 -0.036 0.000 1.401 224 H CA -0.809 55.236 56.048 -0.006 0.000 1.499 224 H CB 0.317 30.066 29.762 -0.021 0.000 1.624 224 H HN 0.558 nan 8.280 nan 0.000 0.524 225 D N 2.436 122.875 120.400 0.065 0.000 2.198 225 D HA 0.213 4.853 4.640 0.000 0.000 0.245 225 D C 0.199 176.515 176.300 0.027 0.000 1.079 225 D CA -0.416 53.600 54.000 0.027 0.000 0.854 225 D CB 2.045 42.871 40.800 0.044 0.000 1.148 225 D HN 0.315 nan 8.370 nan 0.000 0.456 226 I N 2.993 123.509 120.570 -0.089 0.000 2.339 226 I HA 0.061 4.231 4.170 0.000 0.000 0.290 226 I C 0.983 177.190 176.117 0.150 0.000 0.994 226 I CA -0.460 60.777 61.300 -0.105 0.000 1.191 226 I CB 1.552 39.235 38.000 -0.528 0.000 1.343 226 I HN 0.205 nan 8.210 nan 0.000 0.458 227 L N 4.512 125.864 121.223 0.215 0.000 2.354 227 L HA 0.116 4.456 4.340 0.000 0.000 0.212 227 L C 0.922 177.942 176.870 0.250 0.000 1.091 227 L CA 0.780 55.760 54.840 0.232 0.000 0.828 227 L CB -0.494 41.642 42.059 0.130 0.000 0.973 227 L HN 0.804 nan 8.230 nan 0.000 0.461 228 S N -3.354 112.530 115.700 0.307 0.000 2.615 228 S HA 0.554 5.024 4.470 0.000 0.000 0.268 228 S C -2.063 172.862 174.600 0.542 0.000 1.146 228 S CA -0.856 57.480 58.200 0.227 0.000 0.818 228 S CB 1.723 65.006 63.200 0.137 0.000 1.111 228 S HN 0.091 nan 8.310 nan 0.000 0.465 229 W N 1.674 123.164 121.300 0.316 0.000 4.020 229 W HA 0.627 5.287 4.660 0.000 0.000 0.293 229 W C -1.660 175.135 176.519 0.461 0.000 1.236 229 W CA -0.046 57.611 57.345 0.520 0.000 1.265 229 W CB 1.111 31.024 29.460 0.754 0.000 1.248 229 W HN 1.348 nan 8.180 nan 0.000 0.501 230 S N 5.124 121.021 115.700 0.328 0.000 2.526 230 S HA 0.884 5.354 4.470 0.000 0.000 0.293 230 S C -1.620 172.848 174.600 -0.220 0.000 1.092 230 S CA -0.564 57.588 58.200 -0.080 0.000 0.980 230 S CB 2.450 65.636 63.200 -0.023 0.000 1.048 230 S HN 0.695 nan 8.310 nan 0.000 0.483 231 F N 1.213 120.648 119.950 -0.858 0.000 2.588 231 F HA 0.774 5.301 4.527 0.000 0.000 0.310 231 F C -0.685 174.712 175.800 -0.671 0.000 1.082 231 F CA -0.143 57.365 58.000 -0.821 0.000 0.929 231 F CB 2.240 40.360 39.000 -1.466 0.000 1.254 231 F HN 0.821 nan 8.300 nan 0.000 0.455 232 S N 3.391 118.422 115.700 -1.114 0.000 2.592 232 S HA 0.854 5.324 4.470 0.000 0.000 0.275 232 S C -1.708 172.478 174.600 -0.691 0.000 1.169 232 S CA -0.110 57.702 58.200 -0.647 0.000 0.958 232 S CB 0.996 63.981 63.200 -0.359 0.000 1.095 232 S HN 1.225 nan 8.310 nan 0.000 0.471 233 A N 2.619 125.261 122.820 -0.297 0.000 2.435 233 A HA 0.883 5.203 4.320 0.000 0.000 0.304 233 A C -0.577 177.035 177.584 0.046 0.000 1.064 233 A CA -0.688 51.330 52.037 -0.032 0.000 0.727 233 A CB 2.029 21.157 19.000 0.213 0.000 1.284 233 A HN 0.896 nan 8.150 nan 0.000 0.415 234 S N 1.939 117.692 115.700 0.089 0.000 2.774 234 S HA 0.502 4.972 4.470 0.000 0.000 0.297 234 S C -1.229 173.434 174.600 0.105 0.000 1.143 234 S CA -0.386 57.857 58.200 0.072 0.000 1.090 234 S CB 0.095 63.314 63.200 0.032 0.000 1.019 234 S HN 0.692 nan 8.310 nan 0.000 0.482 235 L N 7.154 128.440 121.223 0.106 0.000 2.255 235 L HA 0.449 4.789 4.340 0.000 0.000 0.289 235 L C -1.708 175.213 176.870 0.084 0.000 1.046 235 L CA -2.187 52.723 54.840 0.116 0.000 0.816 235 L CB 1.733 43.865 42.059 0.121 0.000 1.197 235 L HN 0.504 nan 8.230 nan 0.000 0.427 236 P HA -0.069 nan 4.420 nan 0.000 0.217 236 P C 0.832 178.166 177.300 0.057 0.000 1.150 236 P CA 0.399 63.534 63.100 0.059 0.000 0.832 236 P CB 0.149 31.883 31.700 0.056 0.000 0.787 237 G N 0.000 108.842 108.800 0.070 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.136 45.100 0.061 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925