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 2du0_1_D 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 0.000 176.630 176.600 0.050 0.000 0.988 1 K CA 0.000 56.314 56.287 0.045 0.000 0.838 1 K CB 0.000 32.531 32.500 0.052 0.000 1.064 2 T N 2.030 116.612 114.554 0.046 0.000 3.313 2 T HA 0.401 4.752 4.350 0.000 0.000 0.333 2 T C -0.730 173.997 174.700 0.045 0.000 0.904 2 T CA -0.300 61.824 62.100 0.040 0.000 1.079 2 T CB -0.160 68.718 68.868 0.017 0.000 1.017 2 T HN 0.732 nan 8.240 nan 0.000 0.471 3 I N 3.077 123.691 120.570 0.074 0.000 2.612 3 I HA 0.716 4.886 4.170 0.000 0.000 0.295 3 I C -0.389 175.757 176.117 0.048 0.000 1.011 3 I CA 0.003 61.362 61.300 0.097 0.000 1.326 3 I CB 0.921 39.023 38.000 0.170 0.000 1.427 3 I HN 0.665 nan 8.210 nan 0.000 0.537 4 S N 6.588 122.302 115.700 0.022 0.000 2.277 4 S HA 0.287 4.757 4.470 0.000 0.000 0.230 4 S C -0.800 173.726 174.600 -0.124 0.000 0.893 4 S CA -0.932 57.198 58.200 -0.116 0.000 1.044 4 S CB -0.292 62.835 63.200 -0.123 0.000 1.252 4 S HN 0.639 nan 8.310 nan 0.000 0.393 5 F N 1.394 121.204 119.950 -0.233 0.000 2.461 5 F HA 0.946 5.473 4.527 0.000 0.000 0.337 5 F C 0.022 175.578 175.800 -0.407 0.000 1.079 5 F CA -0.921 56.863 58.000 -0.359 0.000 1.032 5 F CB 0.465 39.147 39.000 -0.530 0.000 1.327 5 F HN 0.631 nan 8.300 nan 0.000 0.491 6 N N -1.172 117.378 118.700 -0.251 0.000 2.710 6 N HA 0.517 5.257 4.740 0.000 0.000 0.257 6 N C -2.299 172.906 175.510 -0.509 0.000 1.327 6 N CA -0.745 52.137 53.050 -0.280 0.000 0.861 6 N CB 1.430 39.814 38.487 -0.171 0.000 1.532 6 N HN 0.577 nan 8.380 nan 0.000 0.499 7 F N 1.465 121.447 119.950 0.054 0.000 3.094 7 F HA 0.351 4.878 4.527 0.000 0.000 0.385 7 F C 0.715 176.411 175.800 -0.174 0.000 1.231 7 F CA -0.710 57.237 58.000 -0.088 0.000 1.207 7 F CB 0.795 39.677 39.000 -0.197 0.000 1.703 7 F HN 0.518 nan 8.300 nan 0.000 0.610 8 N N 1.019 119.735 118.700 0.028 0.000 2.348 8 N HA -0.143 4.597 4.740 0.000 0.000 0.185 8 N C 0.563 176.046 175.510 -0.044 0.000 1.019 8 N CA 0.863 53.915 53.050 0.005 0.000 0.880 8 N CB 0.129 38.620 38.487 0.008 0.000 0.965 8 N HN 0.574 nan 8.380 nan 0.000 0.437 9 Q N -0.488 119.233 119.800 -0.131 0.000 2.756 9 Q HA 0.177 4.517 4.340 0.000 0.000 0.295 9 Q C -1.906 173.896 176.000 -0.330 0.000 0.903 9 Q CA -0.640 55.050 55.803 -0.188 0.000 0.768 9 Q CB 0.296 29.027 28.738 -0.011 0.000 1.472 9 Q HN -0.020 nan 8.270 nan 0.000 0.416 10 F N 0.355 120.374 119.950 0.116 0.000 2.422 10 F HA 0.660 5.187 4.527 0.000 0.000 0.333 10 F C 0.973 176.813 175.800 0.067 0.000 1.095 10 F CA 0.461 58.502 58.000 0.068 0.000 1.038 10 F CB 1.239 40.230 39.000 -0.016 0.000 1.156 10 F HN 0.799 nan 8.300 nan 0.000 0.483 11 H N 0.742 119.957 119.070 0.241 0.000 2.469 11 H HA 0.609 5.165 4.556 0.000 0.000 0.342 11 H C -0.275 175.130 175.328 0.128 0.000 1.115 11 H CA -1.374 54.769 56.048 0.158 0.000 1.204 11 H CB 1.265 31.109 29.762 0.137 0.000 1.492 11 H HN 0.669 nan 8.280 nan 0.000 0.499 12 Q N 1.742 121.598 119.800 0.092 0.000 2.308 12 Q HA -0.043 4.297 4.340 0.000 0.000 0.313 12 Q C -0.034 176.000 176.000 0.056 0.000 1.075 12 Q CA 1.464 57.304 55.803 0.063 0.000 0.995 12 Q CB -0.875 27.893 28.738 0.049 0.000 1.107 12 Q HN 0.951 nan 8.270 nan 0.000 0.380 13 N N 2.437 121.162 118.700 0.041 0.000 2.648 13 N HA -0.249 4.491 4.740 0.000 0.000 0.265 13 N C -1.456 174.084 175.510 0.050 0.000 1.100 13 N CA 0.465 53.535 53.050 0.033 0.000 0.715 13 N CB -0.518 37.985 38.487 0.027 0.000 0.881 13 N HN 0.685 nan 8.380 nan 0.000 0.548 14 E N 1.383 121.621 120.200 0.063 0.000 2.194 14 E HA 0.114 4.464 4.350 0.000 0.000 0.284 14 E C 1.049 177.685 176.600 0.061 0.000 1.035 14 E CA -0.469 55.990 56.400 0.099 0.000 0.836 14 E CB 0.738 30.526 29.700 0.148 0.000 1.070 14 E HN 0.448 nan 8.360 nan 0.000 0.401 15 E N 3.220 123.454 120.200 0.056 0.000 2.347 15 E HA -0.179 4.171 4.350 0.000 0.000 0.196 15 E C 0.937 177.523 176.600 -0.023 0.000 1.008 15 E CA 0.607 57.013 56.400 0.010 0.000 0.852 15 E CB 0.108 29.811 29.700 0.006 0.000 0.783 15 E HN 0.460 nan 8.360 nan 0.000 0.505 16 Q N 0.316 120.137 119.800 0.036 0.000 2.331 16 Q HA 0.204 4.544 4.340 0.000 0.000 0.203 16 Q C 0.607 176.544 176.000 -0.105 0.000 0.944 16 Q CA 0.495 56.279 55.803 -0.032 0.000 0.892 16 Q CB 0.432 29.314 28.738 0.239 0.000 0.983 16 Q HN 0.371 nan 8.270 nan 0.000 0.482 17 L N 0.611 121.827 121.223 -0.011 0.000 2.334 17 L HA 0.405 4.745 4.340 0.000 0.000 0.272 17 L C 0.126 176.958 176.870 -0.063 0.000 1.020 17 L CA -0.566 54.252 54.840 -0.036 0.000 0.812 17 L CB 1.504 43.539 42.059 -0.040 0.000 1.264 17 L HN -0.208 nan 8.230 nan 0.000 0.439 18 K N 2.754 123.118 120.400 -0.058 0.000 2.507 18 K HA 0.429 4.749 4.320 0.000 0.000 0.253 18 K C -1.546 175.030 176.600 -0.041 0.000 0.969 18 K CA -0.727 55.525 56.287 -0.058 0.000 0.908 18 K CB 1.059 33.516 32.500 -0.071 0.000 1.127 18 K HN 0.287 nan 8.250 nan 0.000 0.437 19 L N 3.437 124.635 121.223 -0.043 0.000 2.334 19 L HA 0.364 4.704 4.340 0.000 0.000 0.277 19 L C -0.018 176.834 176.870 -0.030 0.000 1.075 19 L CA 0.119 54.934 54.840 -0.041 0.000 0.804 19 L CB 1.481 43.509 42.059 -0.052 0.000 1.174 19 L HN 0.602 nan 8.230 nan 0.000 0.438 20 Q N 3.104 122.891 119.800 -0.022 0.000 2.394 20 Q HA 0.616 4.957 4.340 0.000 0.000 0.273 20 Q C -0.299 175.690 176.000 -0.018 0.000 1.089 20 Q CA -0.959 54.834 55.803 -0.017 0.000 0.812 20 Q CB 2.574 31.308 28.738 -0.007 0.000 1.353 20 Q HN 0.426 nan 8.270 nan 0.000 0.438 21 R N 0.704 121.193 120.500 -0.020 0.000 3.910 21 R HA -0.231 4.109 4.340 0.000 0.000 0.415 21 R C 0.324 176.613 176.300 -0.018 0.000 0.241 21 R CA 1.808 57.895 56.100 -0.020 0.000 1.327 21 R CB -1.489 28.798 30.300 -0.022 0.000 1.012 21 R HN 0.839 nan 8.270 nan 0.000 0.557 22 D N 1.512 121.903 120.400 -0.015 0.000 2.371 22 D HA 0.181 4.821 4.640 0.000 0.000 0.221 22 D C 0.390 176.682 176.300 -0.013 0.000 0.986 22 D CA 1.048 55.042 54.000 -0.009 0.000 0.899 22 D CB -0.166 40.635 40.800 0.001 0.000 0.902 22 D HN 0.570 nan 8.370 nan 0.000 0.530 23 A N 0.837 123.643 122.820 -0.023 0.000 2.520 23 A HA 0.386 4.706 4.320 0.000 0.000 0.245 23 A C 0.443 177.998 177.584 -0.049 0.000 1.072 23 A CA 0.318 52.330 52.037 -0.043 0.000 0.761 23 A CB 0.185 19.152 19.000 -0.054 0.000 1.004 23 A HN 0.085 nan 8.150 nan 0.000 0.499 24 R N 1.092 121.556 120.500 -0.059 0.000 2.680 24 R HA 0.453 4.793 4.340 0.000 0.000 0.269 24 R C -1.432 174.829 176.300 -0.065 0.000 1.026 24 R CA -0.706 55.364 56.100 -0.050 0.000 0.889 24 R CB 1.810 32.095 30.300 -0.024 0.000 1.241 24 R HN 0.688 nan 8.270 nan 0.000 0.463 25 I N 2.270 122.811 120.570 -0.047 0.000 2.304 25 I HA 0.147 4.317 4.170 0.000 0.000 0.291 25 I C 0.815 176.937 176.117 0.009 0.000 1.018 25 I CA -0.255 61.029 61.300 -0.027 0.000 1.260 25 I CB 1.517 39.522 38.000 0.008 0.000 1.390 25 I HN 0.671 nan 8.210 nan 0.000 0.475 26 S N 3.697 119.408 115.700 0.018 0.000 2.596 26 S HA 0.031 4.501 4.470 0.000 0.000 0.260 26 S C 1.402 176.027 174.600 0.041 0.000 1.336 26 S CA -0.081 58.135 58.200 0.027 0.000 0.993 26 S CB 1.245 64.463 63.200 0.029 0.000 0.923 26 S HN 0.761 nan 8.310 nan 0.000 0.567 27 S N 1.016 116.737 115.700 0.035 0.000 2.399 27 S HA -0.193 4.277 4.470 0.000 0.000 0.231 27 S C 1.221 175.848 174.600 0.045 0.000 1.022 27 S CA 1.006 59.228 58.200 0.037 0.000 0.983 27 S CB -0.982 62.235 63.200 0.029 0.000 0.803 27 S HN 0.938 nan 8.310 nan 0.000 0.480 28 N N 0.842 119.570 118.700 0.048 0.000 2.389 28 N HA 0.251 4.991 4.740 0.000 0.000 0.237 28 N C 0.668 176.222 175.510 0.074 0.000 1.148 28 N CA 0.770 53.852 53.050 0.053 0.000 0.854 28 N CB -0.263 38.250 38.487 0.044 0.000 1.115 28 N HN 0.674 nan 8.380 nan 0.000 0.492 29 S N -1.727 114.029 115.700 0.093 0.000 3.018 29 S HA -0.186 4.284 4.470 0.000 0.000 0.274 29 S C 0.195 174.926 174.600 0.218 0.000 1.300 29 S CA 1.000 59.283 58.200 0.139 0.000 1.179 29 S CB -2.515 nan 63.200 nan 0.000 1.427 29 S HN 1.052 nan 8.310 nan 0.000 0.668 30 V N -0.520 119.497 119.914 0.173 0.000 2.617 30 V HA 0.904 5.025 4.120 0.000 0.000 0.298 30 V C 0.253 176.397 176.094 0.083 0.000 1.048 30 V CA -0.906 61.514 62.300 0.201 0.000 0.964 30 V CB 1.708 33.600 31.823 0.116 0.000 1.004 30 V HN 1.227 nan 8.190 nan 0.000 0.466 31 L N 4.410 125.592 121.223 -0.069 0.000 2.268 31 L HA 0.521 4.861 4.340 0.000 0.000 0.289 31 L C 0.161 176.895 176.870 -0.228 0.000 1.064 31 L CA 0.175 54.781 54.840 -0.390 0.000 0.824 31 L CB 0.004 41.402 42.059 -1.101 0.000 1.202 31 L HN 0.855 nan 8.230 nan 0.000 0.433 32 E N 5.679 125.799 120.200 -0.133 0.000 2.044 32 E HA 0.135 4.485 4.350 0.000 0.000 0.282 32 E C 0.792 177.350 176.600 -0.070 0.000 1.031 32 E CA -0.184 56.174 56.400 -0.071 0.000 0.824 32 E CB 1.091 30.773 29.700 -0.029 0.000 1.076 32 E HN 0.728 nan 8.360 nan 0.000 0.395 33 L N 1.913 123.101 121.223 -0.058 0.000 2.056 33 L HA -0.083 4.257 4.340 0.000 0.000 0.207 33 L C 1.458 178.341 176.870 0.021 0.000 1.078 33 L CA 1.088 55.906 54.840 -0.036 0.000 0.749 33 L CB -0.352 41.687 42.059 -0.033 0.000 0.901 33 L HN 0.489 nan 8.230 nan 0.000 0.433 34 T N -2.827 111.776 114.554 0.082 0.000 2.888 34 T HA 0.269 4.619 4.350 0.000 0.000 0.284 34 T C -0.230 174.508 174.700 0.063 0.000 1.017 34 T CA -0.938 61.224 62.100 0.103 0.000 1.022 34 T CB 2.047 71.058 68.868 0.238 0.000 1.013 34 T HN -0.058 nan 8.240 nan 0.000 0.465 35 K N 0.984 121.418 120.400 0.057 0.000 2.530 35 K HA 0.242 4.562 4.320 0.000 0.000 0.280 35 K C -0.824 175.808 176.600 0.053 0.000 1.004 35 K CA -0.093 56.223 56.287 0.049 0.000 1.071 35 K CB 0.100 32.633 32.500 0.055 0.000 0.876 35 K HN 0.570 nan 8.250 nan 0.000 0.487 36 V N 5.798 125.735 119.914 0.038 0.000 2.577 36 V HA 0.317 4.437 4.120 0.000 0.000 0.294 36 V C -1.154 174.959 176.094 0.032 0.000 1.052 36 V CA -0.727 61.593 62.300 0.033 0.000 0.891 36 V CB 1.676 33.506 31.823 0.011 0.000 1.017 36 V HN 0.506 nan 8.190 nan 0.000 0.436 37 V N 3.400 123.340 119.914 0.042 0.000 2.347 37 V HA 0.611 4.731 4.120 0.000 0.000 0.280 37 V C 0.324 176.437 176.094 0.032 0.000 1.021 37 V CA 0.081 62.403 62.300 0.037 0.000 0.847 37 V CB 0.567 32.417 31.823 0.045 0.000 0.990 37 V HN 1.084 nan 8.190 nan 0.000 0.444 38 N N 3.773 122.487 118.700 0.023 0.000 2.727 38 N HA -0.183 4.557 4.740 0.000 0.000 0.251 38 N C 1.020 176.539 175.510 0.014 0.000 1.040 38 N CA 0.379 53.440 53.050 0.019 0.000 0.712 38 N CB -1.181 37.319 38.487 0.021 0.000 0.912 38 N HN 1.891 nan 8.380 nan 0.000 0.545 39 G N -1.631 107.174 108.800 0.007 0.000 2.168 39 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 39 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 39 G C -0.036 174.854 174.900 -0.018 0.000 0.997 39 G CA 0.436 45.532 45.100 -0.007 0.000 0.708 39 G HN 0.481 nan 8.290 nan 0.000 0.520 40 V N 2.251 122.167 119.914 0.004 0.000 2.443 40 V HA 0.493 4.613 4.120 0.000 0.000 0.293 40 V C -1.807 174.309 176.094 0.036 0.000 1.021 40 V CA -1.599 60.709 62.300 0.013 0.000 0.848 40 V CB 2.463 34.334 31.823 0.080 0.000 0.998 40 V HN 0.176 nan 8.190 nan 0.000 0.424 41 P HA 0.201 nan 4.420 nan 0.000 0.271 41 P C -0.277 177.107 177.300 0.140 0.000 1.216 41 P CA 0.158 63.283 63.100 0.042 0.000 0.776 41 P CB 0.873 32.557 31.700 -0.027 0.000 0.881 42 T N 2.868 117.514 114.554 0.154 0.000 2.944 42 T HA 0.455 4.805 4.350 0.000 0.000 0.284 42 T C 0.096 174.988 174.700 0.319 0.000 1.010 42 T CA -0.346 61.896 62.100 0.237 0.000 1.025 42 T CB 0.658 69.651 68.868 0.209 0.000 1.079 42 T HN 0.505 nan 8.240 nan 0.000 0.516 43 W N 1.098 122.426 121.300 0.045 0.000 2.181 43 W HA 0.463 5.124 4.660 0.000 0.000 0.415 43 W C 0.280 176.809 176.519 0.017 0.000 1.689 43 W CA -1.568 55.795 57.345 0.030 0.000 1.859 43 W CB -1.163 28.302 29.460 0.010 0.000 1.425 43 W HN 0.712 nan 8.180 nan 0.000 0.713 44 N N 0.016 118.506 118.700 -0.349 0.000 2.721 44 N HA -0.245 4.495 4.740 0.000 0.000 0.249 44 N C -1.171 174.220 175.510 -0.199 0.000 1.072 44 N CA 1.274 54.033 53.050 -0.484 0.000 0.710 44 N CB -1.205 36.759 38.487 -0.872 0.000 0.993 44 N HN 0.653 nan 8.380 nan 0.000 0.547 45 S N -0.727 114.935 115.700 -0.064 0.000 2.503 45 S HA 0.804 5.274 4.470 0.000 0.000 0.301 45 S C -0.738 173.863 174.600 0.001 0.000 1.087 45 S CA -0.014 58.181 58.200 -0.008 0.000 1.042 45 S CB 1.371 64.604 63.200 0.055 0.000 1.043 45 S HN 0.243 nan 8.310 nan 0.000 0.489 46 T N 2.622 117.170 114.554 -0.009 0.000 3.032 46 T HA 0.713 5.063 4.350 0.000 0.000 0.312 46 T C -0.394 174.298 174.700 -0.012 0.000 1.078 46 T CA -0.728 61.365 62.100 -0.013 0.000 1.028 46 T CB 1.540 70.389 68.868 -0.032 0.000 1.091 46 T HN 0.868 nan 8.240 nan 0.000 0.457 47 G N 1.913 110.706 108.800 -0.012 0.000 2.733 47 G HA2 0.747 4.707 3.960 0.000 0.000 0.297 47 G HA3 0.747 4.707 3.960 0.000 0.000 0.297 47 G C -1.601 173.293 174.900 -0.011 0.000 1.422 47 G CA -0.901 44.191 45.100 -0.013 0.000 0.942 47 G HN 0.627 nan 8.290 nan 0.000 0.510 48 R N -0.533 119.969 120.500 0.003 0.000 2.837 48 R HA 0.818 5.158 4.340 0.000 0.000 0.271 48 R C -0.957 175.364 176.300 0.035 0.000 0.993 48 R CA -0.878 55.254 56.100 0.053 0.000 0.931 48 R CB 2.693 33.047 30.300 0.091 0.000 1.206 48 R HN 0.802 nan 8.270 nan 0.000 0.474 49 A N 2.647 125.508 122.820 0.068 0.000 2.446 49 A HA 0.509 4.830 4.320 0.000 0.000 0.282 49 A C -1.365 176.248 177.584 0.050 0.000 1.102 49 A CA -0.648 51.404 52.037 0.025 0.000 0.737 49 A CB 0.892 19.873 19.000 -0.031 0.000 1.212 49 A HN 0.309 nan 8.150 nan 0.000 0.434 50 L N 1.562 122.801 121.223 0.027 0.000 2.330 50 L HA 0.410 4.750 4.340 0.000 0.000 0.271 50 L C -0.235 176.691 176.870 0.093 0.000 1.013 50 L CA -0.640 54.205 54.840 0.007 0.000 0.816 50 L CB 1.104 43.125 42.059 -0.063 0.000 1.287 50 L HN 0.780 nan 8.230 nan 0.000 0.435 51 Y N 1.343 121.649 120.300 0.010 0.000 2.436 51 Y HA 0.250 4.800 4.550 0.000 0.000 0.336 51 Y C 1.326 177.142 175.900 -0.139 0.000 1.049 51 Y CA 0.108 58.139 58.100 -0.115 0.000 1.294 51 Y CB 1.254 39.499 38.460 -0.359 0.000 1.179 51 Y HN 0.797 nan 8.280 nan 0.000 0.520 52 A N 5.791 128.241 122.820 -0.616 0.000 1.929 52 A HA -0.235 4.085 4.320 0.000 0.000 0.221 52 A C 1.075 178.423 177.584 -0.394 0.000 1.211 52 A CA 1.678 53.442 52.037 -0.455 0.000 0.657 52 A CB -0.528 18.215 19.000 -0.427 0.000 0.827 52 A HN 0.739 nan 8.150 nan 0.000 0.462 53 K N 0.347 120.404 120.400 -0.572 0.000 2.143 53 K HA 0.383 4.703 4.320 0.000 0.000 0.272 53 K C -2.696 173.913 176.600 0.016 0.000 1.001 53 K CA -2.099 54.074 56.287 -0.190 0.000 0.915 53 K CB 0.931 33.383 32.500 -0.081 0.000 1.047 53 K HN 0.222 nan 8.250 nan 0.000 0.458 54 P HA 0.055 nan 4.420 nan 0.000 0.278 54 P C -0.712 176.622 177.300 0.055 0.000 1.238 54 P CA -0.476 62.630 63.100 0.011 0.000 0.794 54 P CB 1.013 32.699 31.700 -0.024 0.000 0.955 55 V N -0.337 119.602 119.914 0.042 0.000 2.628 55 V HA 0.457 4.577 4.120 0.000 0.000 0.306 55 V C -0.227 175.903 176.094 0.061 0.000 1.045 55 V CA -0.970 61.375 62.300 0.075 0.000 0.905 55 V CB 1.664 33.534 31.823 0.078 0.000 0.997 55 V HN 0.501 nan 8.190 nan 0.000 0.436 56 Q N 1.991 121.836 119.800 0.075 0.000 2.390 56 Q HA 0.404 4.744 4.340 0.000 0.000 0.249 56 Q C 0.631 176.706 176.000 0.125 0.000 0.996 56 Q CA -0.320 55.512 55.803 0.049 0.000 0.899 56 Q CB 1.810 30.557 28.738 0.015 0.000 1.216 56 Q HN 1.032 nan 8.270 nan 0.000 0.465 57 V N 2.719 122.734 119.914 0.169 0.000 3.235 57 V HA 0.213 4.333 4.120 0.000 0.000 0.259 57 V C 0.234 176.591 176.094 0.439 0.000 1.133 57 V CA 0.108 62.597 62.300 0.315 0.000 1.128 57 V CB -0.659 31.377 31.823 0.355 0.000 0.757 57 V HN 0.679 nan 8.190 nan 0.000 0.469 58 W N -0.708 120.654 121.300 0.104 0.000 3.275 58 W HA 0.657 5.317 4.660 0.000 0.000 0.306 58 W C -2.389 174.172 176.519 0.069 0.000 1.259 58 W CA -1.405 55.996 57.345 0.092 0.000 1.194 58 W CB 1.259 30.776 29.460 0.095 0.000 1.375 58 W HN 0.066 nan 8.180 nan 0.000 0.564 59 D N 1.018 121.524 120.400 0.178 0.000 2.344 59 D HA 0.296 4.936 4.640 0.000 0.000 0.239 59 D C 0.995 177.346 176.300 0.084 0.000 1.064 59 D CA -0.112 53.887 54.000 -0.002 0.000 0.829 59 D CB 2.385 43.216 40.800 0.051 0.000 1.129 59 D HN 0.392 nan 8.370 nan 0.000 0.506 60 S N 2.151 117.782 115.700 -0.114 0.000 2.419 60 S HA -0.154 4.316 4.470 0.000 0.000 0.233 60 S C 1.595 176.249 174.600 0.089 0.000 1.016 60 S CA 1.816 60.041 58.200 0.042 0.000 0.974 60 S CB -0.090 63.058 63.200 -0.086 0.000 0.786 60 S HN 0.629 nan 8.310 nan 0.000 0.492 61 T N 1.276 115.853 114.554 0.039 0.000 2.674 61 T HA -0.094 4.256 4.350 0.000 0.000 0.265 61 T C 2.108 176.847 174.700 0.066 0.000 1.039 61 T CA 2.047 64.172 62.100 0.042 0.000 1.150 61 T CB -0.846 68.034 68.868 0.021 0.000 0.864 61 T HN 0.809 nan 8.240 nan 0.000 0.427 62 T N -1.718 112.885 114.554 0.081 0.000 3.051 62 T HA 0.405 4.755 4.350 0.000 0.000 0.255 62 T C 1.915 176.685 174.700 0.116 0.000 1.085 62 T CA 0.937 63.089 62.100 0.086 0.000 1.109 62 T CB -0.042 68.873 68.868 0.078 0.000 0.921 62 T HN 0.560 nan 8.240 nan 0.000 0.488 63 G N 1.720 110.627 108.800 0.180 0.000 2.179 63 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 63 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 63 G C -0.068 174.957 174.900 0.209 0.000 0.977 63 G CA 0.035 45.266 45.100 0.218 0.000 0.641 63 G HN 0.698 nan 8.290 nan 0.000 0.533 64 N N -0.326 118.490 118.700 0.192 0.000 2.508 64 N HA 0.424 5.164 4.740 0.000 0.000 0.264 64 N C -0.242 175.420 175.510 0.253 0.000 1.216 64 N CA 0.297 53.450 53.050 0.172 0.000 0.943 64 N CB 2.213 40.778 38.487 0.130 0.000 1.113 64 N HN 0.280 nan 8.380 nan 0.000 0.447 65 V N 1.224 121.265 119.914 0.212 0.000 2.628 65 V HA 0.701 4.821 4.120 0.000 0.000 0.306 65 V C -0.341 175.906 176.094 0.256 0.000 1.045 65 V CA -0.552 61.916 62.300 0.279 0.000 0.905 65 V CB 1.346 33.297 31.823 0.214 0.000 0.997 65 V HN 0.766 nan 8.190 nan 0.000 0.436 66 A N 4.548 127.558 122.820 0.316 0.000 2.332 66 A HA 0.732 5.052 4.320 0.000 0.000 0.258 66 A C 0.313 178.101 177.584 0.341 0.000 1.087 66 A CA -0.103 52.109 52.037 0.291 0.000 0.802 66 A CB 0.605 19.791 19.000 0.311 0.000 1.042 66 A HN 0.983 nan 8.150 nan 0.000 0.489 67 S N -0.275 115.561 115.700 0.226 0.000 2.549 67 S HA 0.820 5.290 4.470 0.000 0.000 0.297 67 S C -0.861 173.850 174.600 0.184 0.000 1.115 67 S CA -0.273 58.005 58.200 0.129 0.000 1.059 67 S CB 0.802 63.997 63.200 -0.008 0.000 1.046 67 S HN 0.905 nan 8.310 nan 0.000 0.506 68 F N -0.038 119.965 119.950 0.089 0.000 2.668 68 F HA 0.776 5.303 4.527 0.000 0.000 0.309 68 F C -0.997 174.726 175.800 -0.128 0.000 1.117 68 F CA -0.969 56.969 58.000 -0.103 0.000 0.951 68 F CB 1.246 40.152 39.000 -0.156 0.000 1.323 68 F HN 0.514 nan 8.300 nan 0.000 0.451 69 E N 0.737 120.939 120.200 0.002 0.000 2.292 69 E HA 0.547 4.897 4.350 0.000 0.000 0.272 69 E C -1.894 174.646 176.600 -0.100 0.000 0.881 69 E CA -0.702 55.673 56.400 -0.043 0.000 0.754 69 E CB 2.430 32.059 29.700 -0.119 0.000 1.201 69 E HN 0.926 nan 8.360 nan 0.000 0.425 70 T N 3.252 117.825 114.554 0.031 0.000 2.971 70 T HA 0.549 4.900 4.350 0.000 0.000 0.304 70 T C -1.387 173.382 174.700 0.114 0.000 1.038 70 T CA -0.562 61.597 62.100 0.099 0.000 1.007 70 T CB 0.854 69.892 68.868 0.282 0.000 1.055 70 T HN 0.459 nan 8.240 nan 0.000 0.451 71 R N 2.842 123.457 120.500 0.191 0.000 2.686 71 R HA 0.833 5.173 4.340 0.000 0.000 0.286 71 R C -1.170 175.378 176.300 0.414 0.000 0.969 71 R CA -0.768 55.398 56.100 0.111 0.000 0.898 71 R CB 1.730 32.046 30.300 0.027 0.000 1.183 71 R HN 0.667 nan 8.270 nan 0.000 0.456 72 F N -2.084 118.017 119.950 0.251 0.000 2.693 72 F HA 0.620 5.147 4.527 0.000 0.000 0.309 72 F C -1.262 174.619 175.800 0.134 0.000 1.129 72 F CA -1.003 57.179 58.000 0.304 0.000 0.948 72 F CB 1.733 40.989 39.000 0.427 0.000 1.315 72 F HN 0.216 nan 8.300 nan 0.000 0.447 73 S N 1.859 117.796 115.700 0.396 0.000 2.482 73 S HA 0.809 5.279 4.470 0.000 0.000 0.303 73 S C -1.202 173.556 174.600 0.265 0.000 1.091 73 S CA -0.610 57.686 58.200 0.161 0.000 1.057 73 S CB 1.433 64.680 63.200 0.078 0.000 1.031 73 S HN 0.728 nan 8.310 nan 0.000 0.485 74 F N -0.212 119.795 119.950 0.094 0.000 2.650 74 F HA 0.911 5.438 4.527 0.000 0.000 0.320 74 F C -0.505 175.325 175.800 0.049 0.000 1.091 74 F CA -1.123 56.903 58.000 0.043 0.000 0.962 74 F CB 1.329 40.333 39.000 0.007 0.000 1.363 74 F HN 0.444 nan 8.300 nan 0.000 0.482 75 S N 1.221 117.196 115.700 0.459 0.000 2.572 75 S HA 0.754 5.224 4.470 0.000 0.000 0.274 75 S C -1.559 173.249 174.600 0.347 0.000 1.150 75 S CA -0.568 57.819 58.200 0.311 0.000 0.944 75 S CB 0.869 64.151 63.200 0.136 0.000 1.071 75 S HN 0.668 nan 8.310 nan 0.000 0.479 76 I N 4.344 125.115 120.570 0.334 0.000 2.411 76 I HA 0.469 4.640 4.170 0.000 0.000 0.284 76 I C 0.096 176.264 176.117 0.086 0.000 1.012 76 I CA -0.552 60.864 61.300 0.194 0.000 1.119 76 I CB 1.540 39.714 38.000 0.289 0.000 1.261 76 I HN 0.403 nan 8.210 nan 0.000 0.448 77 R N 5.615 126.110 120.500 -0.008 0.000 2.294 77 R HA 0.401 4.741 4.340 0.000 0.000 0.319 77 R C -0.737 175.505 176.300 -0.098 0.000 0.984 77 R CA -0.510 55.561 56.100 -0.048 0.000 0.861 77 R CB 1.233 31.492 30.300 -0.068 0.000 1.104 77 R HN 0.587 nan 8.270 nan 0.000 0.451 78 Q N 5.083 124.830 119.800 -0.088 0.000 2.636 78 Q HA 0.197 4.537 4.340 0.000 0.000 0.233 78 Q C -1.849 174.037 176.000 -0.190 0.000 1.143 78 Q CA -1.796 53.943 55.803 -0.106 0.000 0.969 78 Q CB 1.656 30.378 28.738 -0.027 0.000 1.185 78 Q HN 0.449 nan 8.270 nan 0.000 0.546 79 P HA -0.172 nan 4.420 nan 0.000 0.216 79 P C -0.445 176.552 177.300 -0.505 0.000 1.153 79 P CA 1.255 64.000 63.100 -0.592 0.000 0.858 79 P CB 0.248 31.302 31.700 -1.078 0.000 0.789 80 F N -0.316 119.618 119.950 -0.027 0.000 2.308 80 F HA 0.307 4.834 4.527 0.000 0.000 0.370 80 F C -1.215 174.568 175.800 -0.030 0.000 1.100 80 F CA -3.025 54.952 58.000 -0.038 0.000 1.108 80 F CB 0.137 39.102 39.000 -0.058 0.000 1.293 80 F HN -0.031 nan 8.300 nan 0.000 0.478 81 P HA -0.129 nan 4.420 nan 0.000 0.219 81 P C 0.453 177.790 177.300 0.063 0.000 1.146 81 P CA 1.122 64.260 63.100 0.062 0.000 0.808 81 P CB 0.211 31.934 31.700 0.037 0.000 0.779 82 R N -0.299 120.237 120.500 0.062 0.000 2.807 82 R HA 0.528 4.868 4.340 0.000 0.000 0.276 82 R C -2.436 173.826 176.300 -0.063 0.000 0.979 82 R CA -1.561 54.541 56.100 0.004 0.000 0.928 82 R CB -0.600 29.696 30.300 -0.006 0.000 1.191 82 R HN -0.109 nan 8.270 nan 0.000 0.471 83 P HA 0.009 nan 4.420 nan 0.000 0.217 83 P C -0.376 176.869 177.300 -0.093 0.000 1.154 83 P CA 1.281 64.261 63.100 -0.199 0.000 0.841 83 P CB 0.132 31.600 31.700 -0.386 0.000 0.788 84 H N -4.911 114.233 119.070 0.122 0.000 3.163 84 H HA 0.350 4.906 4.556 0.000 0.000 0.322 84 H C -3.365 172.095 175.328 0.220 0.000 1.047 84 H CA -2.395 53.755 56.048 0.169 0.000 1.418 84 H CB 0.329 30.231 29.762 0.233 0.000 2.016 84 H HN -0.190 nan 8.280 nan 0.000 0.454 85 P HA 0.454 nan 4.420 nan 0.000 0.272 85 P C -0.740 176.762 177.300 0.338 0.000 1.223 85 P CA 0.063 63.310 63.100 0.246 0.000 0.784 85 P CB 0.969 32.766 31.700 0.162 0.000 0.923 86 A N 1.431 124.410 122.820 0.266 0.000 2.605 86 A HA 0.479 4.799 4.320 0.000 0.000 0.294 86 A C -0.646 177.098 177.584 0.267 0.000 1.062 86 A CA -0.332 51.850 52.037 0.241 0.000 0.682 86 A CB 0.848 19.850 19.000 0.003 0.000 1.278 86 A HN 0.423 nan 8.150 nan 0.000 0.410 87 D N -0.466 120.106 120.400 0.286 0.000 2.473 87 D HA 0.456 5.096 4.640 0.000 0.000 0.230 87 D C 0.721 177.270 176.300 0.416 0.000 1.097 87 D CA 1.444 55.584 54.000 0.233 0.000 0.861 87 D CB 1.071 41.871 40.800 0.001 0.000 1.114 87 D HN 1.402 nan 8.370 nan 0.000 0.500 88 G N -0.007 109.028 108.800 0.391 0.000 2.347 88 G HA2 0.315 4.275 3.960 0.000 0.000 0.341 88 G HA3 0.315 4.275 3.960 0.000 0.000 0.341 88 G C -1.952 172.874 174.900 -0.123 0.000 1.287 88 G CA -0.642 44.634 45.100 0.293 0.000 0.984 88 G HN 0.313 nan 8.290 nan 0.000 0.526 89 L N -1.848 119.274 121.223 -0.167 0.000 2.350 89 L HA 1.015 5.355 4.340 0.000 0.000 0.260 89 L C 0.102 176.863 176.870 -0.181 0.000 1.015 89 L CA -1.123 53.569 54.840 -0.247 0.000 0.821 89 L CB 1.823 43.738 42.059 -0.240 0.000 1.370 89 L HN 2.043 nan 8.230 nan 0.000 0.416 90 V N -0.860 118.982 119.914 -0.121 0.000 3.078 90 V HA 0.728 4.848 4.120 0.000 0.000 0.311 90 V C -1.396 174.842 176.094 0.239 0.000 1.138 90 V CA -0.619 61.682 62.300 0.002 0.000 1.007 90 V CB 1.970 33.651 31.823 -0.237 0.000 1.045 90 V HN 0.992 nan 8.190 nan 0.000 0.432 91 F N 5.311 125.372 119.950 0.184 0.000 2.436 91 F HA 0.926 5.453 4.527 0.000 0.000 0.340 91 F C -0.966 174.960 175.800 0.209 0.000 1.113 91 F CA -1.420 56.590 58.000 0.017 0.000 1.022 91 F CB 1.567 40.624 39.000 0.094 0.000 1.128 91 F HN 0.783 nan 8.300 nan 0.000 0.466 92 F N 4.741 124.112 119.950 -0.965 0.000 2.664 92 F HA 0.831 5.358 4.527 0.000 0.000 0.317 92 F C -2.020 173.399 175.800 -0.635 0.000 1.108 92 F CA -2.244 55.412 58.000 -0.574 0.000 0.957 92 F CB 1.050 39.911 39.000 -0.233 0.000 1.365 92 F HN 0.287 nan 8.300 nan 0.000 0.475 93 I N 1.795 122.211 120.570 -0.258 0.000 2.499 93 I HA 0.800 4.970 4.170 0.000 0.000 0.288 93 I C -0.551 175.597 176.117 0.051 0.000 1.048 93 I CA -0.792 60.358 61.300 -0.249 0.000 1.062 93 I CB 1.653 39.589 38.000 -0.106 0.000 1.238 93 I HN 1.062 nan 8.210 nan 0.000 0.426 94 A N 6.714 129.522 122.820 -0.019 0.000 2.588 94 A HA 0.898 5.218 4.320 0.000 0.000 0.290 94 A C -2.990 174.590 177.584 -0.007 0.000 1.136 94 A CA -1.659 50.453 52.037 0.124 0.000 0.681 94 A CB 1.534 20.677 19.000 0.239 0.000 1.282 94 A HN 0.357 nan 8.150 nan 0.000 0.421 95 P HA 0.228 nan 4.420 nan 0.000 0.269 95 P C -2.449 174.783 177.300 -0.113 0.000 1.215 95 P CA -0.594 62.479 63.100 -0.045 0.000 0.780 95 P CB -0.046 31.634 31.700 -0.033 0.000 0.898 96 P HA -0.016 nan 4.420 nan 0.000 0.270 96 P C 0.144 177.374 177.300 -0.116 0.000 1.223 96 P CA 0.691 63.730 63.100 -0.101 0.000 0.785 96 P CB -0.233 31.421 31.700 -0.076 0.000 0.923 97 N N -1.260 117.372 118.700 -0.114 0.000 2.696 97 N HA -0.128 4.612 4.740 0.000 0.000 0.256 97 N C 0.148 175.572 175.510 -0.144 0.000 1.031 97 N CA 1.180 54.166 53.050 -0.107 0.000 0.730 97 N CB -2.675 35.764 38.487 -0.081 0.000 0.894 97 N HN 0.899 nan 8.380 nan 0.000 0.544 98 T N -4.413 110.018 114.554 -0.205 0.000 2.895 98 T HA 0.843 5.193 4.350 0.000 0.000 0.283 98 T C 0.152 174.747 174.700 -0.175 0.000 1.014 98 T CA 0.568 62.474 62.100 -0.324 0.000 1.037 98 T CB 1.724 70.103 68.868 -0.815 0.000 1.006 98 T HN 1.661 nan 8.240 nan 0.000 0.468 99 Q N 1.123 120.867 119.800 -0.093 0.000 2.227 99 Q HA 0.577 4.917 4.340 0.000 0.000 0.245 99 Q C 0.413 176.440 176.000 0.044 0.000 0.926 99 Q CA -0.910 54.884 55.803 -0.016 0.000 0.895 99 Q CB -0.124 28.610 28.738 -0.005 0.000 1.230 99 Q HN 0.918 nan 8.270 nan 0.000 0.450 100 T N 1.774 116.337 114.554 0.015 0.000 2.908 100 T HA 0.405 4.755 4.350 0.000 0.000 0.301 100 T C 0.996 175.692 174.700 -0.008 0.000 1.019 100 T CA 0.351 62.453 62.100 0.002 0.000 1.152 100 T CB 0.356 69.211 68.868 -0.022 0.000 0.966 100 T HN 0.913 nan 8.240 nan 0.000 0.540 101 G N 1.885 110.659 108.800 -0.044 0.000 2.531 101 G HA2 0.401 4.361 3.960 0.000 0.000 0.253 101 G HA3 0.401 4.361 3.960 0.000 0.000 0.253 101 G C -0.082 174.760 174.900 -0.097 0.000 1.439 101 G CA -0.540 44.487 45.100 -0.121 0.000 1.056 101 G HN 0.635 nan 8.290 nan 0.000 0.555 102 E N -1.119 119.014 120.200 -0.111 0.000 2.404 102 E HA 0.445 4.795 4.350 0.000 0.000 0.261 102 E C 0.962 177.594 176.600 0.053 0.000 1.074 102 E CA 0.744 57.137 56.400 -0.012 0.000 0.917 102 E CB 0.848 30.571 29.700 0.038 0.000 0.965 102 E HN 0.514 nan 8.360 nan 0.000 0.433 103 G N 1.103 109.922 108.800 0.031 0.000 2.666 103 G HA2 0.476 4.436 3.960 0.000 0.000 0.207 103 G HA3 0.476 4.436 3.960 0.000 0.000 0.207 103 G C 0.575 175.458 174.900 -0.028 0.000 1.481 103 G CA -0.072 45.023 45.100 -0.008 0.000 1.071 103 G HN 0.856 nan 8.290 nan 0.000 0.572 104 G N -0.728 108.012 108.800 -0.101 0.000 2.614 104 G HA2 0.015 3.975 3.960 0.000 0.000 0.303 104 G HA3 0.015 3.975 3.960 0.000 0.000 0.303 104 G C 1.479 176.185 174.900 -0.323 0.000 1.270 104 G CA 1.010 45.995 45.100 -0.193 0.000 0.988 104 G HN 1.783 nan 8.290 nan 0.000 0.551 105 G N -1.486 107.070 108.800 -0.408 0.000 2.586 105 G HA2 0.092 4.052 3.960 0.000 0.000 0.215 105 G HA3 0.092 4.052 3.960 0.000 0.000 0.215 105 G C 1.200 175.612 174.900 -0.814 0.000 1.128 105 G CA 1.683 46.448 45.100 -0.559 0.000 0.774 105 G HN 0.577 nan 8.290 nan 0.000 0.543 106 Y N -1.073 119.001 120.300 -0.376 0.000 2.466 106 Y HA 0.304 4.854 4.550 0.000 0.000 0.272 106 Y C 1.111 176.900 175.900 -0.186 0.000 1.169 106 Y CA -1.677 56.272 58.100 -0.253 0.000 1.285 106 Y CB -0.268 38.162 38.460 -0.049 0.000 1.078 106 Y HN 0.186 nan 8.280 nan 0.000 0.523 107 F N -0.976 119.012 119.950 0.062 0.000 2.993 107 F HA -0.335 4.192 4.527 0.000 0.000 0.323 107 F C 1.747 177.465 175.800 -0.138 0.000 0.708 107 F CA 1.109 59.070 58.000 -0.065 0.000 1.007 107 F CB -1.778 37.166 39.000 -0.094 0.000 1.432 107 F HN 0.147 nan 8.300 nan 0.000 0.336 108 G N 0.202 109.017 108.800 0.025 0.000 2.157 108 G HA2 -0.310 3.651 3.960 0.000 0.000 0.248 108 G HA3 -0.310 3.651 3.960 0.000 0.000 0.248 108 G C 0.695 175.477 174.900 -0.197 0.000 0.979 108 G CA 0.390 45.447 45.100 -0.073 0.000 0.650 108 G HN 1.057 nan 8.290 nan 0.000 0.529 109 I N -3.774 116.627 120.570 -0.281 0.000 4.181 109 I HA 0.557 4.727 4.170 0.000 0.000 0.331 109 I C 0.630 176.373 176.117 -0.624 0.000 1.312 109 I CA -0.561 60.406 61.300 -0.555 0.000 1.146 109 I CB 0.438 37.849 38.000 -0.980 0.000 1.074 109 I HN 0.050 nan 8.210 nan 0.000 0.402 110 Y N 3.171 123.168 120.300 -0.505 0.000 2.331 110 Y HA 0.501 5.052 4.550 0.000 0.000 0.338 110 Y C -0.552 175.027 175.900 -0.535 0.000 0.976 110 Y CA -1.122 56.664 58.100 -0.524 0.000 1.137 110 Y CB 0.824 39.054 38.460 -0.384 0.000 1.172 110 Y HN 0.021 nan 8.280 nan 0.000 0.478 111 N N 8.567 126.596 118.700 -1.118 0.000 2.626 111 N HA 0.288 5.028 4.740 0.000 0.000 0.242 111 N C -2.385 172.574 175.510 -0.917 0.000 1.005 111 N CA -2.230 50.355 53.050 -0.775 0.000 0.905 111 N CB 1.825 40.017 38.487 -0.491 0.000 1.128 111 N HN 0.394 nan 8.380 nan 0.000 0.512 112 P HA -0.145 nan 4.420 nan 0.000 0.216 112 P C 1.621 178.752 177.300 -0.283 0.000 1.153 112 P CA 0.856 63.684 63.100 -0.453 0.000 0.858 112 P CB 0.447 32.023 31.700 -0.206 0.000 0.789 113 L N -0.788 120.297 121.223 -0.229 0.000 1.943 113 L HA -0.088 4.252 4.340 0.000 0.000 0.215 113 L C 1.214 177.995 176.870 -0.148 0.000 1.074 113 L CA 2.268 57.021 54.840 -0.145 0.000 0.759 113 L CB -2.455 39.535 42.059 -0.114 0.000 0.888 113 L HN 0.091 nan 8.230 nan 0.000 0.433 114 S N -0.315 115.283 115.700 -0.169 0.000 2.426 114 S HA 0.546 5.016 4.470 0.000 0.000 0.236 114 S C -2.573 171.916 174.600 -0.186 0.000 1.368 114 S CA -1.367 56.758 58.200 -0.124 0.000 1.154 114 S CB 0.985 64.151 63.200 -0.058 0.000 1.037 114 S HN -0.005 nan 8.310 nan 0.000 0.481 115 P HA 0.340 nan 4.420 nan 0.000 0.276 115 P C -0.957 176.278 177.300 -0.109 0.000 1.230 115 P CA -0.277 62.613 63.100 -0.350 0.000 0.776 115 P CB 0.122 31.641 31.700 -0.302 0.000 0.888 116 Y N 1.855 122.142 120.300 -0.021 0.000 2.485 116 Y HA 0.734 5.285 4.550 0.000 0.000 0.345 116 Y C -2.672 173.334 175.900 0.178 0.000 0.998 116 Y CA -3.765 54.370 58.100 0.059 0.000 1.059 116 Y CB -0.032 38.457 38.460 0.049 0.000 1.234 116 Y HN 0.244 nan 8.280 nan 0.000 0.461 117 P HA 0.315 nan 4.420 nan 0.000 0.272 117 P C -1.090 176.484 177.300 0.457 0.000 1.230 117 P CA 0.253 63.500 63.100 0.244 0.000 0.788 117 P CB 0.927 32.715 31.700 0.146 0.000 0.949 118 F N -1.878 118.187 119.950 0.191 0.000 2.746 118 F HA 0.499 5.026 4.527 0.000 0.000 0.311 118 F C -2.248 173.642 175.800 0.149 0.000 1.135 118 F CA -1.248 56.880 58.000 0.214 0.000 0.954 118 F CB 0.396 39.586 39.000 0.317 0.000 1.276 118 F HN 0.060 nan 8.300 nan 0.000 0.440 119 V N 2.387 122.487 119.914 0.311 0.000 2.495 119 V HA 0.960 5.080 4.120 0.000 0.000 0.298 119 V C -0.286 176.026 176.094 0.363 0.000 1.031 119 V CA -0.124 62.295 62.300 0.199 0.000 0.871 119 V CB 1.089 32.990 31.823 0.129 0.000 0.988 119 V HN 1.342 nan 8.190 nan 0.000 0.432 120 A N 4.065 127.101 122.820 0.359 0.000 2.572 120 A HA 0.888 5.208 4.320 0.000 0.000 0.295 120 A C -1.427 176.308 177.584 0.251 0.000 1.072 120 A CA -0.564 51.678 52.037 0.341 0.000 0.691 120 A CB 2.178 21.410 19.000 0.385 0.000 1.291 120 A HN 0.603 nan 8.150 nan 0.000 0.404 121 V N 2.342 122.412 119.914 0.259 0.000 2.357 121 V HA 0.453 4.573 4.120 0.000 0.000 0.284 121 V C -0.121 175.940 176.094 -0.055 0.000 1.018 121 V CA -0.302 62.080 62.300 0.137 0.000 0.841 121 V CB 1.154 33.139 31.823 0.270 0.000 0.991 121 V HN 1.021 nan 8.190 nan 0.000 0.437 122 E N 4.096 124.141 120.200 -0.258 0.000 2.212 122 E HA 0.687 5.037 4.350 0.000 0.000 0.270 122 E C -1.556 174.650 176.600 -0.656 0.000 0.956 122 E CA -0.743 55.406 56.400 -0.418 0.000 0.825 122 E CB 1.850 31.327 29.700 -0.371 0.000 1.167 122 E HN 0.400 nan 8.360 nan 0.000 0.400 123 F N 1.394 121.298 119.950 -0.076 0.000 2.564 123 F HA 0.234 4.761 4.527 0.000 0.000 0.368 123 F C -0.300 175.555 175.800 0.092 0.000 1.127 123 F CA -0.919 57.142 58.000 0.103 0.000 1.170 123 F CB 1.133 40.129 39.000 -0.007 0.000 1.397 123 F HN 0.442 nan 8.300 nan 0.000 0.493 124 D N 1.352 121.828 120.400 0.126 0.000 2.312 124 D HA 0.139 4.779 4.640 0.000 0.000 0.252 124 D C 1.069 177.366 176.300 -0.004 0.000 1.150 124 D CA 0.328 54.378 54.000 0.083 0.000 0.870 124 D CB 1.596 42.290 40.800 -0.177 0.000 1.153 124 D HN 0.578 nan 8.370 nan 0.000 0.457 125 T N 0.636 115.283 114.554 0.155 0.000 2.985 125 T HA 0.164 4.514 4.350 0.000 0.000 0.254 125 T C 0.410 175.189 174.700 0.133 0.000 1.021 125 T CA -0.384 61.786 62.100 0.118 0.000 0.957 125 T CB 0.052 69.054 68.868 0.223 0.000 1.047 125 T HN 0.217 nan 8.240 nan 0.000 0.511 126 F N 2.393 122.340 119.950 -0.005 0.000 2.482 126 F HA 0.616 5.143 4.527 0.000 0.000 0.331 126 F C -0.009 175.712 175.800 -0.133 0.000 1.115 126 F CA -1.724 56.241 58.000 -0.059 0.000 0.955 126 F CB 1.703 40.666 39.000 -0.061 0.000 1.136 126 F HN -0.127 nan 8.300 nan 0.000 0.452 127 R N 5.291 125.250 120.500 -0.901 0.000 2.248 127 R HA 0.275 4.615 4.340 0.000 0.000 0.337 127 R C -0.730 175.089 176.300 -0.801 0.000 1.106 127 R CA -0.162 55.547 56.100 -0.652 0.000 0.959 127 R CB -0.235 29.780 30.300 -0.474 0.000 1.075 127 R HN 0.789 nan 8.270 nan 0.000 0.480 128 N N 0.209 118.533 118.700 -0.628 0.000 2.364 128 N HA 0.013 4.753 4.740 0.000 0.000 0.264 128 N C 1.287 176.331 175.510 -0.775 0.000 1.263 128 N CA 0.152 52.702 53.050 -0.833 0.000 0.959 128 N CB 0.821 38.256 38.487 -1.753 0.000 1.204 128 N HN 0.555 nan 8.380 nan 0.000 0.550 129 T N -2.551 111.602 114.554 -0.669 0.000 2.803 129 T HA -0.181 4.169 4.350 0.000 0.000 0.269 129 T C 1.238 175.840 174.700 -0.164 0.000 1.052 129 T CA 1.339 63.259 62.100 -0.300 0.000 1.136 129 T CB -0.467 68.336 68.868 -0.108 0.000 0.864 129 T HN 0.793 nan 8.240 nan 0.000 0.467 130 W N 1.191 122.474 121.300 -0.028 0.000 3.290 130 W HA 0.527 5.187 4.660 0.000 0.000 0.287 130 W C -0.670 175.844 176.519 -0.008 0.000 1.288 130 W CA -1.302 56.031 57.345 -0.019 0.000 1.725 130 W CB -0.170 29.279 29.460 -0.019 0.000 1.103 130 W HN -0.073 nan 8.180 nan 0.000 0.670 131 D N 2.672 122.962 120.400 -0.183 0.000 2.229 131 D HA 0.268 4.908 4.640 0.000 0.000 0.249 131 D C -1.847 174.429 176.300 -0.039 0.000 1.027 131 D CA -1.455 52.534 54.000 -0.018 0.000 0.923 131 D CB 1.844 42.640 40.800 -0.006 0.000 1.174 131 D HN -0.124 nan 8.370 nan 0.000 0.443 132 P HA 0.189 nan 4.420 nan 0.000 0.317 132 P C -0.383 176.925 177.300 0.014 0.000 1.307 132 P CA -0.281 62.777 63.100 -0.069 0.000 0.749 132 P CB 0.125 31.739 31.700 -0.144 0.000 1.377 133 Q N -0.241 119.571 119.800 0.019 0.000 2.386 133 Q HA 0.311 4.651 4.340 0.000 0.000 0.282 133 Q C 0.313 176.404 176.000 0.152 0.000 1.050 133 Q CA 0.210 56.035 55.803 0.036 0.000 0.918 133 Q CB -1.043 27.703 28.738 0.013 0.000 1.266 133 Q HN 0.479 nan 8.270 nan 0.000 0.423 134 I N -1.112 119.477 120.570 0.032 0.000 2.750 134 I HA 0.852 5.022 4.170 0.000 0.000 0.308 134 I C -2.585 173.440 176.117 -0.153 0.000 1.016 134 I CA -3.270 57.997 61.300 -0.056 0.000 1.098 134 I CB 1.424 39.332 38.000 -0.154 0.000 1.279 134 I HN 0.453 nan 8.210 nan 0.000 0.454 135 P HA 0.383 nan 4.420 nan 0.000 0.274 135 P C -1.289 175.775 177.300 -0.393 0.000 1.237 135 P CA -0.001 62.792 63.100 -0.511 0.000 0.793 135 P CB 0.362 31.453 31.700 -1.014 0.000 0.977 136 H N -1.197 117.862 119.070 -0.018 0.000 3.046 136 H HA 0.494 5.050 4.556 0.000 0.000 0.361 136 H C -1.242 174.335 175.328 0.416 0.000 1.235 136 H CA -0.945 55.250 56.048 0.245 0.000 1.146 136 H CB 0.598 30.439 29.762 0.132 0.000 1.859 136 H HN 0.155 nan 8.280 nan 0.000 0.548 137 I N 1.454 122.341 120.570 0.529 0.000 2.440 137 I HA 0.515 4.685 4.170 0.000 0.000 0.294 137 I C 0.601 176.828 176.117 0.182 0.000 0.995 137 I CA -0.305 61.084 61.300 0.147 0.000 1.306 137 I CB 1.719 39.733 38.000 0.024 0.000 1.407 137 I HN 0.758 nan 8.210 nan 0.000 0.501 138 G N 5.889 114.728 108.800 0.065 0.000 2.659 138 G HA2 0.702 4.662 3.960 0.000 0.000 0.296 138 G HA3 0.702 4.662 3.960 0.000 0.000 0.296 138 G C -1.189 173.743 174.900 0.053 0.000 1.369 138 G CA -0.530 44.637 45.100 0.112 0.000 0.937 138 G HN 0.455 nan 8.290 nan 0.000 0.485 139 I N 1.907 122.523 120.570 0.076 0.000 2.330 139 I HA 0.262 4.432 4.170 0.000 0.000 0.289 139 I C -0.955 175.217 176.117 0.091 0.000 1.001 139 I CA -0.718 60.636 61.300 0.089 0.000 1.193 139 I CB 1.668 39.722 38.000 0.091 0.000 1.345 139 I HN 0.256 nan 8.210 nan 0.000 0.461 140 D N 6.530 127.001 120.400 0.119 0.000 2.256 140 D HA 0.443 5.084 4.640 0.000 0.000 0.246 140 D C -0.606 175.695 176.300 0.002 0.000 1.042 140 D CA -0.249 53.813 54.000 0.104 0.000 0.841 140 D CB 2.948 43.900 40.800 0.253 0.000 1.223 140 D HN 0.036 nan 8.370 nan 0.000 0.470 141 V N 3.560 123.390 119.914 -0.141 0.000 2.419 141 V HA 0.185 4.305 4.120 0.000 0.000 0.287 141 V C 0.254 176.069 176.094 -0.465 0.000 1.017 141 V CA -0.782 61.360 62.300 -0.264 0.000 0.844 141 V CB 0.997 32.745 31.823 -0.125 0.000 1.011 141 V HN 0.540 nan 8.190 nan 0.000 0.429 142 N N 1.856 119.967 118.700 -0.982 0.000 2.857 142 N HA -0.182 4.558 4.740 0.000 0.000 0.242 142 N C 0.246 175.459 175.510 -0.494 0.000 0.983 142 N CA 1.769 54.302 53.050 -0.863 0.000 0.934 142 N CB -0.739 37.559 38.487 -0.313 0.000 1.115 142 N HN 1.057 nan 8.380 nan 0.000 0.593 143 S N -2.779 112.669 115.700 -0.420 0.000 2.565 143 S HA 0.487 4.957 4.470 0.000 0.000 0.269 143 S C 0.113 174.710 174.600 -0.005 0.000 1.153 143 S CA -0.268 57.828 58.200 -0.173 0.000 0.835 143 S CB 1.861 64.900 63.200 -0.268 0.000 1.122 143 S HN -0.105 nan 8.310 nan 0.000 0.462 144 V N 1.298 121.126 119.914 -0.144 0.000 3.573 144 V HA 0.373 4.493 4.120 0.000 0.000 0.270 144 V C 0.156 176.188 176.094 -0.104 0.000 1.221 144 V CA 0.348 62.653 62.300 0.009 0.000 1.163 144 V CB -0.844 30.959 31.823 -0.035 0.000 0.847 144 V HN 0.701 nan 8.190 nan 0.000 0.468 145 I N 1.429 121.857 120.570 -0.237 0.000 2.256 145 I HA 0.168 4.338 4.170 0.000 0.000 0.294 145 I C 0.728 176.847 176.117 0.004 0.000 1.127 145 I CA 0.011 61.242 61.300 -0.115 0.000 1.247 145 I CB 0.458 38.358 38.000 -0.166 0.000 1.460 145 I HN 0.123 nan 8.210 nan 0.000 0.511 146 S N 3.103 118.858 115.700 0.092 0.000 2.561 146 S HA -0.069 4.401 4.470 0.000 0.000 0.294 146 S C 1.644 176.266 174.600 0.036 0.000 1.294 146 S CA 0.233 58.479 58.200 0.077 0.000 1.055 146 S CB 0.804 64.066 63.200 0.102 0.000 0.819 146 S HN 0.800 nan 8.310 nan 0.000 0.503 147 T N -0.114 114.458 114.554 0.029 0.000 2.896 147 T HA 0.140 4.491 4.350 0.000 0.000 0.263 147 T C 0.401 175.116 174.700 0.025 0.000 1.050 147 T CA 0.641 62.752 62.100 0.018 0.000 1.140 147 T CB -0.007 68.872 68.868 0.017 0.000 0.877 147 T HN 0.342 nan 8.240 nan 0.000 0.457 148 K N 0.087 120.509 120.400 0.036 0.000 2.469 148 K HA 0.726 5.046 4.320 0.000 0.000 0.254 148 K C -1.279 175.343 176.600 0.037 0.000 0.939 148 K CA -0.407 55.902 56.287 0.036 0.000 0.812 148 K CB 2.627 35.157 32.500 0.048 0.000 1.301 148 K HN 0.067 nan 8.250 nan 0.000 0.433 149 T N 0.770 115.338 114.554 0.024 0.000 2.909 149 T HA 0.663 5.013 4.350 0.000 0.000 0.299 149 T C -1.805 172.933 174.700 0.063 0.000 1.073 149 T CA -0.595 61.511 62.100 0.010 0.000 0.999 149 T CB 1.563 70.353 68.868 -0.130 0.000 1.098 149 T HN 0.238 nan 8.240 nan 0.000 0.477 150 V N 5.379 125.376 119.914 0.137 0.000 2.711 150 V HA 0.628 4.748 4.120 0.000 0.000 0.304 150 V C -2.548 173.720 176.094 0.291 0.000 1.097 150 V CA -2.184 60.232 62.300 0.194 0.000 0.906 150 V CB 2.699 34.648 31.823 0.211 0.000 1.015 150 V HN 0.685 nan 8.190 nan 0.000 0.427 151 P HA 0.431 nan 4.420 nan 0.000 0.278 151 P C -1.354 176.128 177.300 0.303 0.000 1.238 151 P CA -0.044 63.206 63.100 0.250 0.000 0.794 151 P CB 1.063 32.859 31.700 0.161 0.000 0.955 152 F N -1.765 118.185 119.950 0.001 0.000 2.645 152 F HA 0.608 5.135 4.527 0.000 0.000 0.310 152 F C -1.203 174.543 175.800 -0.089 0.000 1.102 152 F CA -0.926 56.872 58.000 -0.336 0.000 0.952 152 F CB 0.940 39.436 39.000 -0.840 0.000 1.326 152 F HN 0.027 nan 8.300 nan 0.000 0.456 153 T N 4.243 118.866 114.554 0.115 0.000 2.743 153 T HA 0.446 4.796 4.350 0.000 0.000 0.292 153 T C -0.559 174.199 174.700 0.097 0.000 0.972 153 T CA -0.347 61.791 62.100 0.064 0.000 0.967 153 T CB 0.926 69.886 68.868 0.153 0.000 0.926 153 T HN 0.721 nan 8.240 nan 0.000 0.459 154 L N 3.322 124.518 121.223 -0.045 0.000 2.456 154 L HA 0.308 4.648 4.340 0.000 0.000 0.272 154 L C 0.218 176.840 176.870 -0.412 0.000 1.189 154 L CA -0.053 54.737 54.840 -0.083 0.000 0.846 154 L CB 0.506 42.613 42.059 0.080 0.000 1.111 154 L HN 0.496 nan 8.230 nan 0.000 0.475 155 D N 3.617 123.514 120.400 -0.839 0.000 2.479 155 D HA 0.071 4.711 4.640 0.000 0.000 0.218 155 D C -0.249 175.920 176.300 -0.219 0.000 1.131 155 D CA -0.239 53.434 54.000 -0.545 0.000 0.916 155 D CB -0.211 40.192 40.800 -0.661 0.000 1.022 155 D HN 0.444 nan 8.370 nan 0.000 0.515 156 N N 2.646 121.271 118.700 -0.124 0.000 2.332 156 N HA 0.014 4.754 4.740 0.000 0.000 0.274 156 N C 1.385 176.874 175.510 -0.035 0.000 1.351 156 N CA 1.573 54.593 53.050 -0.051 0.000 0.875 156 N CB 0.363 38.821 38.487 -0.048 0.000 1.140 156 N HN 0.737 nan 8.380 nan 0.000 0.489 157 G N 1.863 110.662 108.800 -0.002 0.000 2.212 157 G HA2 -0.247 3.713 3.960 0.000 0.000 0.266 157 G HA3 -0.247 3.713 3.960 0.000 0.000 0.266 157 G C 0.634 175.542 174.900 0.013 0.000 0.978 157 G CA 0.584 45.686 45.100 0.004 0.000 0.632 157 G HN 0.887 nan 8.290 nan 0.000 0.537 158 G N -0.739 108.063 108.800 0.003 0.000 2.588 158 G HA2 0.559 4.519 3.960 0.000 0.000 0.278 158 G HA3 0.559 4.519 3.960 0.000 0.000 0.278 158 G C 0.156 175.086 174.900 0.050 0.000 1.307 158 G CA -0.458 44.651 45.100 0.015 0.000 1.016 158 G HN 0.606 nan 8.290 nan 0.000 0.503 159 I N 0.386 120.988 120.570 0.053 0.000 2.428 159 I HA 0.504 4.674 4.170 0.000 0.000 0.296 159 I C 0.408 176.510 176.117 -0.025 0.000 0.985 159 I CA -0.585 60.714 61.300 -0.002 0.000 1.260 159 I CB 1.868 39.862 38.000 -0.009 0.000 1.389 159 I HN 0.489 nan 8.210 nan 0.000 0.484 160 A N 5.946 128.560 122.820 -0.344 0.000 2.343 160 A HA 0.619 4.939 4.320 0.000 0.000 0.316 160 A C -0.980 176.214 177.584 -0.650 0.000 1.104 160 A CA -0.776 50.839 52.037 -0.703 0.000 0.768 160 A CB 0.781 18.871 19.000 -1.517 0.000 1.213 160 A HN 0.686 nan 8.150 nan 0.000 0.456 161 N N 1.148 119.548 118.700 -0.501 0.000 2.408 161 N HA 0.540 5.280 4.740 0.000 0.000 0.280 161 N C -1.030 174.225 175.510 -0.425 0.000 1.002 161 N CA -0.209 52.625 53.050 -0.361 0.000 0.907 161 N CB 2.015 40.370 38.487 -0.220 0.000 1.161 161 N HN 0.314 nan 8.380 nan 0.000 0.488 162 V N 1.741 121.365 119.914 -0.483 0.000 2.680 162 V HA 0.510 4.630 4.120 0.000 0.000 0.309 162 V C -0.275 175.545 176.094 -0.456 0.000 1.052 162 V CA -0.772 61.210 62.300 -0.530 0.000 0.908 162 V CB 2.341 33.647 31.823 -0.861 0.000 1.001 162 V HN 0.310 nan 8.190 nan 0.000 0.431 163 V N 5.726 125.472 119.914 -0.280 0.000 2.443 163 V HA 0.547 4.667 4.120 0.000 0.000 0.293 163 V C -0.534 175.467 176.094 -0.155 0.000 1.021 163 V CA -0.325 61.852 62.300 -0.205 0.000 0.848 163 V CB 1.699 33.421 31.823 -0.168 0.000 0.998 163 V HN 0.681 nan 8.190 nan 0.000 0.424 164 I N 4.581 125.090 120.570 -0.101 0.000 2.406 164 I HA 0.568 4.738 4.170 0.000 0.000 0.290 164 I C -0.295 175.799 176.117 -0.038 0.000 0.999 164 I CA -0.507 60.789 61.300 -0.006 0.000 1.124 164 I CB 1.933 40.022 38.000 0.147 0.000 1.289 164 I HN 0.520 nan 8.210 nan 0.000 0.441 165 K N 5.545 125.841 120.400 -0.174 0.000 2.427 165 K HA 0.457 4.777 4.320 0.000 0.000 0.252 165 K C -1.974 174.552 176.600 -0.124 0.000 0.931 165 K CA -0.687 55.450 56.287 -0.250 0.000 0.793 165 K CB 2.188 34.399 32.500 -0.482 0.000 1.211 165 K HN 0.464 nan 8.250 nan 0.000 0.426 166 Y N 2.686 122.671 120.300 -0.525 0.000 2.338 166 Y HA 0.301 4.851 4.550 0.000 0.000 0.333 166 Y C -1.350 174.373 175.900 -0.296 0.000 0.968 166 Y CA -1.063 56.746 58.100 -0.486 0.000 1.123 166 Y CB 1.529 39.371 38.460 -1.031 0.000 1.165 166 Y HN 0.567 nan 8.280 nan 0.000 0.452 167 D N 4.827 124.789 120.400 -0.729 0.000 2.427 167 D HA 0.367 5.007 4.640 0.000 0.000 0.226 167 D C 0.658 176.497 176.300 -0.768 0.000 1.076 167 D CA 0.305 53.981 54.000 -0.540 0.000 0.849 167 D CB 1.808 42.418 40.800 -0.317 0.000 1.052 167 D HN 0.833 nan 8.370 nan 0.000 0.515 168 A N 3.051 125.554 122.820 -0.528 0.000 1.940 168 A HA -0.213 4.108 4.320 0.000 0.000 0.219 168 A C 2.160 179.622 177.584 -0.203 0.000 1.176 168 A CA 2.200 54.056 52.037 -0.303 0.000 0.631 168 A CB -0.511 18.475 19.000 -0.022 0.000 0.814 168 A HN 0.627 nan 8.150 nan 0.000 0.446 169 S N -0.293 115.305 115.700 -0.169 0.000 2.370 169 S HA -0.188 4.282 4.470 0.000 0.000 0.226 169 S C 1.815 176.340 174.600 -0.126 0.000 1.033 169 S CA 2.147 60.278 58.200 -0.115 0.000 1.011 169 S CB -1.220 61.923 63.200 -0.094 0.000 0.852 169 S HN 0.870 nan 8.310 nan 0.000 0.457 170 T N -2.178 112.269 114.554 -0.178 0.000 3.022 170 T HA 0.367 4.717 4.350 0.000 0.000 0.250 170 T C 0.569 175.175 174.700 -0.157 0.000 1.060 170 T CA 0.159 62.168 62.100 -0.152 0.000 1.013 170 T CB -0.468 68.304 68.868 -0.160 0.000 0.982 170 T HN 0.471 nan 8.240 nan 0.000 0.508 171 K N 0.427 120.678 120.400 -0.247 0.000 3.281 171 K HA -0.117 4.203 4.320 0.000 0.000 0.295 171 K C -0.531 176.016 176.600 -0.089 0.000 1.233 171 K CA 0.463 56.647 56.287 -0.172 0.000 0.866 171 K CB -2.071 30.431 32.500 0.003 0.000 1.265 171 K HN 0.551 nan 8.250 nan 0.000 0.482 172 I N 1.650 122.093 120.570 -0.212 0.000 2.371 172 I HA 0.138 4.308 4.170 0.000 0.000 0.290 172 I C 0.067 176.204 176.117 0.035 0.000 1.028 172 I CA -0.833 60.409 61.300 -0.096 0.000 1.345 172 I CB 0.737 38.612 38.000 -0.207 0.000 1.407 172 I HN -0.005 nan 8.210 nan 0.000 0.501 173 L N 8.714 130.063 121.223 0.211 0.000 2.276 173 L HA 0.418 4.758 4.340 0.000 0.000 0.286 173 L C -0.585 176.465 176.870 0.300 0.000 1.024 173 L CA 0.039 55.080 54.840 0.334 0.000 0.826 173 L CB 0.368 42.621 42.059 0.324 0.000 1.211 173 L HN 0.609 nan 8.230 nan 0.000 0.422 174 H N 3.105 122.212 119.070 0.061 0.000 2.529 174 H HA 0.758 5.314 4.556 0.000 0.000 0.348 174 H C -1.088 174.276 175.328 0.059 0.000 1.079 174 H CA -1.348 54.729 56.048 0.048 0.000 1.198 174 H CB 1.862 31.632 29.762 0.014 0.000 1.521 174 H HN 0.468 nan 8.280 nan 0.000 0.514 175 V N 3.457 123.440 119.914 0.115 0.000 2.628 175 V HA 0.642 4.762 4.120 0.000 0.000 0.306 175 V C -1.215 174.908 176.094 0.048 0.000 1.045 175 V CA -0.581 61.753 62.300 0.057 0.000 0.905 175 V CB 1.670 33.564 31.823 0.120 0.000 0.997 175 V HN 0.696 nan 8.190 nan 0.000 0.436 176 V N 6.723 126.635 119.914 -0.005 0.000 2.588 176 V HA 0.579 4.699 4.120 0.000 0.000 0.304 176 V C -0.673 175.396 176.094 -0.042 0.000 1.042 176 V CA -0.577 61.718 62.300 -0.010 0.000 0.877 176 V CB 1.552 33.343 31.823 -0.054 0.000 0.996 176 V HN 0.922 nan 8.190 nan 0.000 0.425 177 L N 6.501 127.713 121.223 -0.018 0.000 2.349 177 L HA 0.841 5.181 4.340 0.000 0.000 0.278 177 L C -0.884 175.876 176.870 -0.184 0.000 0.996 177 L CA -0.037 54.712 54.840 -0.152 0.000 0.825 177 L CB 1.772 43.743 42.059 -0.146 0.000 1.243 177 L HN 0.454 nan 8.230 nan 0.000 0.412 178 V N 5.006 124.707 119.914 -0.355 0.000 2.638 178 V HA 0.465 4.585 4.120 0.000 0.000 0.306 178 V C -0.883 174.971 176.094 -0.400 0.000 1.052 178 V CA -0.388 61.755 62.300 -0.261 0.000 0.885 178 V CB 1.673 33.408 31.823 -0.146 0.000 0.999 178 V HN 0.514 nan 8.190 nan 0.000 0.424 179 F N 6.210 126.173 119.950 0.022 0.000 2.300 179 F HA 0.410 4.937 4.527 0.000 0.000 0.364 179 F C -1.007 174.791 175.800 -0.004 0.000 1.090 179 F CA -2.511 55.486 58.000 -0.005 0.000 1.200 179 F CB 1.306 40.350 39.000 0.073 0.000 1.493 179 F HN 0.368 nan 8.300 nan 0.000 0.518 180 P HA -0.225 nan 4.420 nan 0.000 0.218 180 P C 1.366 178.709 177.300 0.073 0.000 1.150 180 P CA 1.497 64.633 63.100 0.059 0.000 0.841 180 P CB 0.359 32.070 31.700 0.018 0.000 0.784 181 S N -0.248 115.507 115.700 0.092 0.000 2.387 181 S HA 0.002 4.472 4.470 0.000 0.000 0.226 181 S C 2.003 176.642 174.600 0.065 0.000 1.026 181 S CA 0.904 59.141 58.200 0.062 0.000 0.972 181 S CB -0.691 62.536 63.200 0.046 0.000 0.814 181 S HN 0.173 nan 8.310 nan 0.000 0.477 182 L N 0.330 121.616 121.223 0.105 0.000 2.446 182 L HA 0.223 4.564 4.340 0.000 0.000 0.219 182 L C 1.834 178.764 176.870 0.100 0.000 1.116 182 L CA 0.497 55.395 54.840 0.098 0.000 0.844 182 L CB -0.545 41.588 42.059 0.124 0.000 0.970 182 L HN 0.502 nan 8.230 nan 0.000 0.457 183 G N 0.834 109.697 108.800 0.106 0.000 2.168 183 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 183 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 183 G C 0.453 175.388 174.900 0.059 0.000 0.977 183 G CA 0.527 45.666 45.100 0.065 0.000 0.659 183 G HN 0.418 nan 8.290 nan 0.000 0.533 184 T N -0.829 113.801 114.554 0.127 0.000 2.897 184 T HA 0.690 5.040 4.350 0.000 0.000 0.294 184 T C 0.206 174.892 174.700 -0.024 0.000 1.004 184 T CA -0.478 61.660 62.100 0.063 0.000 1.106 184 T CB 2.083 71.103 68.868 0.254 0.000 0.949 184 T HN 0.574 nan 8.240 nan 0.000 0.520 185 I N 2.395 122.806 120.570 -0.266 0.000 2.466 185 I HA 0.399 4.569 4.170 0.000 0.000 0.289 185 I C -1.230 174.624 176.117 -0.440 0.000 1.026 185 I CA -1.175 59.992 61.300 -0.221 0.000 1.078 185 I CB 1.670 39.596 38.000 -0.125 0.000 1.249 185 I HN 0.654 nan 8.210 nan 0.000 0.429 186 Y N 3.169 123.479 120.300 0.017 0.000 2.376 186 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 186 Y C 0.280 176.202 175.900 0.035 0.000 0.965 186 Y CA -0.711 57.423 58.100 0.058 0.000 1.078 186 Y CB 2.370 40.882 38.460 0.088 0.000 1.193 186 Y HN 0.393 nan 8.280 nan 0.000 0.452 187 T N 4.925 119.588 114.554 0.183 0.000 2.893 187 T HA 0.759 5.109 4.350 0.000 0.000 0.293 187 T C -1.565 173.219 174.700 0.139 0.000 1.027 187 T CA -0.543 61.635 62.100 0.131 0.000 0.988 187 T CB 0.836 69.754 68.868 0.083 0.000 1.043 187 T HN 0.662 nan 8.240 nan 0.000 0.461 188 I N 2.777 123.425 120.570 0.129 0.000 2.841 188 I HA 0.778 4.948 4.170 0.000 0.000 0.298 188 I C -1.628 174.564 176.117 0.126 0.000 1.304 188 I CA -0.585 60.787 61.300 0.120 0.000 1.019 188 I CB 1.789 39.860 38.000 0.119 0.000 1.282 188 I HN 0.868 nan 8.210 nan 0.000 0.432 189 A N 4.372 127.255 122.820 0.105 0.000 2.609 189 A HA 0.841 5.161 4.320 0.000 0.000 0.291 189 A C -1.895 175.735 177.584 0.077 0.000 1.096 189 A CA -0.363 51.739 52.037 0.108 0.000 0.684 189 A CB 2.019 21.067 19.000 0.080 0.000 1.282 189 A HN 0.712 nan 8.150 nan 0.000 0.412 190 D N -0.810 119.638 120.400 0.080 0.000 2.710 190 D HA 0.463 5.103 4.640 0.000 0.000 0.276 190 D C -1.532 174.811 176.300 0.071 0.000 1.267 190 D CA -0.320 53.718 54.000 0.063 0.000 0.772 190 D CB 1.068 41.908 40.800 0.067 0.000 1.299 190 D HN 0.478 nan 8.370 nan 0.000 0.421 191 I N 1.353 121.956 120.570 0.054 0.000 2.331 191 I HA 0.488 4.658 4.170 0.000 0.000 0.292 191 I C -0.509 175.658 176.117 0.083 0.000 0.998 191 I CA -0.640 60.697 61.300 0.061 0.000 1.267 191 I CB 1.407 39.422 38.000 0.025 0.000 1.386 191 I HN 0.082 nan 8.210 nan 0.000 0.476 192 V N 5.073 125.074 119.914 0.144 0.000 2.623 192 V HA 0.247 4.367 4.120 0.000 0.000 0.304 192 V C -0.652 175.535 176.094 0.155 0.000 1.054 192 V CA -0.687 61.686 62.300 0.121 0.000 0.882 192 V CB 2.162 34.051 31.823 0.109 0.000 1.002 192 V HN 0.613 nan 8.190 nan 0.000 0.424 193 D N 4.134 124.573 120.400 0.065 0.000 2.499 193 D HA 0.342 4.982 4.640 0.000 0.000 0.225 193 D C 1.159 177.443 176.300 -0.027 0.000 1.124 193 D CA -0.154 53.871 54.000 0.042 0.000 0.938 193 D CB 1.131 41.922 40.800 -0.014 0.000 1.014 193 D HN 0.470 nan 8.370 nan 0.000 0.517 194 L N 2.710 123.917 121.223 -0.025 0.000 2.021 194 L HA -0.216 4.124 4.340 0.000 0.000 0.215 194 L C 2.497 179.252 176.870 -0.191 0.000 1.074 194 L CA 1.213 56.003 54.840 -0.084 0.000 0.760 194 L CB -0.353 41.661 42.059 -0.074 0.000 0.889 194 L HN 0.359 nan 8.230 nan 0.000 0.433 195 K N -0.089 120.074 120.400 -0.395 0.000 2.211 195 K HA -0.274 4.046 4.320 0.000 0.000 0.204 195 K C 2.153 178.395 176.600 -0.596 0.000 1.047 195 K CA 1.582 57.293 56.287 -0.960 0.000 0.935 195 K CB 0.073 31.982 32.500 -0.984 0.000 0.728 195 K HN 0.150 nan 8.250 nan 0.000 0.452 196 Q N 0.063 119.687 119.800 -0.292 0.000 2.269 196 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 196 Q C 1.710 177.661 176.000 -0.082 0.000 0.946 196 Q CA 1.172 56.877 55.803 -0.162 0.000 0.877 196 Q CB 0.491 29.166 28.738 -0.105 0.000 0.963 196 Q HN 0.316 nan 8.270 nan 0.000 0.472 197 V N -3.470 116.408 119.914 -0.060 0.000 3.570 197 V HA 0.395 4.515 4.120 0.000 0.000 0.257 197 V C 0.508 176.637 176.094 0.059 0.000 1.272 197 V CA -0.034 62.262 62.300 -0.007 0.000 1.079 197 V CB 0.185 31.992 31.823 -0.027 0.000 0.829 197 V HN 0.047 nan 8.190 nan 0.000 0.454 198 L N 1.812 123.094 121.223 0.099 0.000 2.319 198 L HA 0.633 4.973 4.340 0.000 0.000 0.267 198 L C -2.424 174.696 176.870 0.417 0.000 1.011 198 L CA -2.151 52.816 54.840 0.210 0.000 0.818 198 L CB 2.454 44.632 42.059 0.197 0.000 1.316 198 L HN 0.007 nan 8.230 nan 0.000 0.432 199 P HA 0.125 nan 4.420 nan 0.000 0.276 199 P C -0.133 177.290 177.300 0.205 0.000 1.261 199 P CA -0.352 62.930 63.100 0.303 0.000 0.800 199 P CB 0.960 32.730 31.700 0.116 0.000 1.066 200 E N -0.349 119.640 120.200 -0.352 0.000 2.097 200 E HA -0.078 4.272 4.350 0.000 0.000 0.196 200 E C 0.228 176.659 176.600 -0.282 0.000 1.000 200 E CA 1.284 57.188 56.400 -0.827 0.000 0.804 200 E CB -0.075 29.110 29.700 -0.858 0.000 0.740 200 E HN 0.370 nan 8.360 nan 0.000 0.454 201 S N 0.072 115.685 115.700 -0.145 0.000 2.472 201 S HA 0.426 4.896 4.470 0.000 0.000 0.303 201 S C -0.321 174.265 174.600 -0.023 0.000 1.099 201 S CA -0.804 57.358 58.200 -0.064 0.000 1.077 201 S CB 1.938 65.096 63.200 -0.070 0.000 1.031 201 S HN 0.163 nan 8.310 nan 0.000 0.487 202 V N 1.237 121.143 119.914 -0.013 0.000 3.167 202 V HA 0.678 4.798 4.120 0.000 0.000 0.310 202 V C -0.979 175.068 176.094 -0.079 0.000 1.207 202 V CA -1.188 61.091 62.300 -0.034 0.000 1.059 202 V CB 1.755 33.571 31.823 -0.011 0.000 1.079 202 V HN 0.795 nan 8.190 nan 0.000 0.446 203 N N -0.377 118.239 118.700 -0.140 0.000 2.370 203 N HA 0.787 5.527 4.740 0.000 0.000 0.303 203 N C -1.047 174.256 175.510 -0.345 0.000 1.103 203 N CA -0.689 52.246 53.050 -0.193 0.000 0.848 203 N CB 2.359 40.725 38.487 -0.202 0.000 1.235 203 N HN 0.919 nan 8.380 nan 0.000 0.496 204 V N -1.448 118.265 119.914 -0.335 0.000 2.769 204 V HA 1.048 5.168 4.120 0.000 0.000 0.312 204 V C 0.269 176.104 176.094 -0.432 0.000 1.061 204 V CA -0.385 61.618 62.300 -0.496 0.000 0.931 204 V CB 1.078 32.705 31.823 -0.327 0.000 1.010 204 V HN 0.849 nan 8.190 nan 0.000 0.433 205 G N 1.905 110.152 108.800 -0.923 0.000 2.325 205 G HA2 0.564 4.524 3.960 0.000 0.000 0.295 205 G HA3 0.564 4.524 3.960 0.000 0.000 0.295 205 G C -1.926 172.363 174.900 -1.019 0.000 1.274 205 G CA -0.669 43.928 45.100 -0.839 0.000 0.857 205 G HN 0.788 nan 8.290 nan 0.000 0.499 206 F N -0.122 119.707 119.950 -0.202 0.000 2.598 206 F HA 0.882 5.409 4.527 0.000 0.000 0.327 206 F C 0.562 176.443 175.800 0.135 0.000 1.057 206 F CA -0.804 57.169 58.000 -0.045 0.000 0.957 206 F CB 2.587 41.402 39.000 -0.308 0.000 1.278 206 F HN 0.575 nan 8.300 nan 0.000 0.484 207 S N 0.455 116.272 115.700 0.195 0.000 2.535 207 S HA 0.877 5.347 4.470 0.000 0.000 0.272 207 S C -1.495 173.062 174.600 -0.071 0.000 1.149 207 S CA -0.257 57.939 58.200 -0.007 0.000 0.888 207 S CB 1.295 64.330 63.200 -0.275 0.000 1.110 207 S HN 1.129 nan 8.310 nan 0.000 0.463 208 A N 2.034 124.800 122.820 -0.090 0.000 2.569 208 A HA 1.056 5.376 4.320 0.000 0.000 0.290 208 A C -0.915 176.602 177.584 -0.111 0.000 1.136 208 A CA -0.257 51.654 52.037 -0.209 0.000 0.710 208 A CB 1.308 20.068 19.000 -0.400 0.000 1.303 208 A HN 1.926 nan 8.150 nan 0.000 0.413 209 A N -0.219 122.517 122.820 -0.140 0.000 2.589 209 A HA 0.826 5.146 4.320 0.000 0.000 0.296 209 A C -0.253 177.412 177.584 0.135 0.000 1.062 209 A CA 0.218 52.264 52.037 0.014 0.000 0.686 209 A CB 0.816 19.815 19.000 -0.001 0.000 1.282 209 A HN 2.086 nan 8.150 nan 0.000 0.404 210 T N -0.755 113.886 114.554 0.145 0.000 2.937 210 T HA 0.725 5.075 4.350 0.000 0.000 0.283 210 T C 0.841 175.584 174.700 0.071 0.000 1.012 210 T CA -0.089 62.122 62.100 0.185 0.000 0.997 210 T CB 0.999 69.990 68.868 0.205 0.000 1.136 210 T HN 1.991 nan 8.240 nan 0.000 0.551 211 G N 0.600 109.461 108.800 0.102 0.000 2.187 211 G HA2 0.212 4.172 3.960 0.000 0.000 0.239 211 G HA3 0.212 4.172 3.960 0.000 0.000 0.239 211 G C -0.225 174.669 174.900 -0.010 0.000 1.200 211 G CA -0.090 45.037 45.100 0.045 0.000 0.888 211 G HN 0.932 nan 8.290 nan 0.000 0.482 212 D N 2.457 122.786 120.400 -0.118 0.000 2.304 212 D HA 0.274 4.914 4.640 0.000 0.000 0.250 212 D C -1.043 175.138 176.300 -0.198 0.000 1.107 212 D CA -2.008 51.877 54.000 -0.193 0.000 0.885 212 D CB 1.412 42.114 40.800 -0.164 0.000 1.192 212 D HN 0.038 nan 8.370 nan 0.000 0.436 213 P HA -0.214 nan 4.420 nan 0.000 0.217 213 P C 1.265 178.556 177.300 -0.016 0.000 1.151 213 P CA 1.693 64.480 63.100 -0.521 0.000 0.849 213 P CB -0.002 31.339 31.700 -0.598 0.000 0.787 214 S N -1.190 114.480 115.700 -0.051 0.000 2.440 214 S HA -0.115 4.356 4.470 0.000 0.000 0.238 214 S C 2.136 176.766 174.600 0.051 0.000 1.010 214 S CA 1.426 59.630 58.200 0.006 0.000 0.972 214 S CB -1.759 61.431 63.200 -0.016 0.000 0.774 214 S HN 0.241 nan 8.310 nan 0.000 0.501 215 G N 0.803 109.645 108.800 0.070 0.000 2.650 215 G HA2 0.095 4.055 3.960 0.000 0.000 0.214 215 G HA3 0.095 4.055 3.960 0.000 0.000 0.214 215 G C 0.590 175.588 174.900 0.165 0.000 1.136 215 G CA 0.066 45.224 45.100 0.097 0.000 0.789 215 G HN 0.564 nan 8.290 nan 0.000 0.536 216 K N -1.116 119.428 120.400 0.240 0.000 3.130 216 K HA -0.158 4.162 4.320 0.000 0.000 0.282 216 K C -0.388 176.257 176.600 0.076 0.000 1.145 216 K CA 0.878 57.287 56.287 0.204 0.000 0.831 216 K CB -0.752 31.811 32.500 0.106 0.000 1.226 216 K HN 0.346 nan 8.250 nan 0.000 0.478 217 Q N 0.418 120.284 119.800 0.109 0.000 2.381 217 Q HA 0.196 4.536 4.340 0.000 0.000 0.263 217 Q C 0.505 176.371 176.000 -0.222 0.000 1.030 217 Q CA -0.110 55.649 55.803 -0.073 0.000 0.772 217 Q CB 1.594 30.332 28.738 -0.001 0.000 1.232 217 Q HN 0.179 nan 8.270 nan 0.000 0.476 218 R N 1.983 122.119 120.500 -0.606 0.000 2.235 218 R HA -0.006 4.334 4.340 0.000 0.000 0.213 218 R C 0.711 176.739 176.300 -0.453 0.000 1.059 218 R CA 0.777 56.322 56.100 -0.926 0.000 0.997 218 R CB 0.509 30.175 30.300 -1.056 0.000 0.884 218 R HN 0.396 nan 8.270 nan 0.000 0.462 219 N N 0.396 118.876 118.700 -0.367 0.000 2.467 219 N HA -0.012 4.728 4.740 0.000 0.000 0.184 219 N C -0.186 175.341 175.510 0.028 0.000 1.106 219 N CA 0.530 53.415 53.050 -0.276 0.000 0.892 219 N CB 0.430 38.697 38.487 -0.367 0.000 0.969 219 N HN 0.105 nan 8.380 nan 0.000 0.454 220 A N 0.753 123.581 122.820 0.014 0.000 2.981 220 A HA 0.315 4.636 4.320 0.000 0.000 0.280 220 A C 0.477 178.181 177.584 0.201 0.000 1.797 220 A CA 0.263 52.379 52.037 0.132 0.000 1.456 220 A CB -0.449 18.653 19.000 0.169 0.000 1.057 220 A HN 0.072 nan 8.150 nan 0.000 0.602 221 T N 0.423 115.109 114.554 0.219 0.000 2.718 221 T HA 0.622 4.972 4.350 0.000 0.000 0.306 221 T C -1.494 173.268 174.700 0.102 0.000 1.485 221 T CA -0.000 62.218 62.100 0.198 0.000 0.997 221 T CB 1.232 70.248 68.868 0.247 0.000 1.504 221 T HN 0.870 nan 8.240 nan 0.000 0.497 222 E N -0.575 119.616 120.200 -0.016 0.000 2.429 222 E HA 0.475 4.825 4.350 0.000 0.000 0.277 222 E C -1.337 175.072 176.600 -0.319 0.000 1.130 222 E CA -1.186 55.116 56.400 -0.163 0.000 0.875 222 E CB 0.402 30.013 29.700 -0.148 0.000 1.443 222 E HN 0.708 nan 8.360 nan 0.000 0.444 223 T N -1.686 112.679 114.554 -0.314 0.000 2.918 223 T HA 0.536 4.886 4.350 0.000 0.000 0.283 223 T C -0.481 173.943 174.700 -0.459 0.000 1.001 223 T CA -0.570 61.362 62.100 -0.278 0.000 1.041 223 T CB 0.674 69.474 68.868 -0.114 0.000 1.028 223 T HN 0.582 nan 8.240 nan 0.000 0.511 224 H N 0.198 119.278 119.070 0.016 0.000 2.488 224 H HA 0.345 4.902 4.556 0.000 0.000 0.237 224 H C -1.051 174.249 175.328 -0.046 0.000 1.395 224 H CA -0.861 55.178 56.048 -0.014 0.000 1.491 224 H CB 0.347 30.091 29.762 -0.029 0.000 1.567 224 H HN 0.562 nan 8.280 nan 0.000 0.508 225 D N 1.994 122.438 120.400 0.074 0.000 2.175 225 D HA 0.317 4.958 4.640 0.000 0.000 0.248 225 D C 0.183 176.503 176.300 0.034 0.000 1.047 225 D CA -0.295 53.721 54.000 0.028 0.000 0.883 225 D CB 2.396 43.224 40.800 0.047 0.000 1.180 225 D HN 0.382 nan 8.370 nan 0.000 0.438 226 I N 2.701 123.230 120.570 -0.069 0.000 2.382 226 I HA 0.040 4.210 4.170 0.000 0.000 0.286 226 I C 0.797 177.058 176.117 0.241 0.000 1.002 226 I CA -0.629 60.641 61.300 -0.051 0.000 1.135 226 I CB 1.697 39.398 38.000 -0.497 0.000 1.288 226 I HN 0.107 nan 8.210 nan 0.000 0.448 227 L N 3.982 125.366 121.223 0.268 0.000 2.162 227 L HA 0.142 4.482 4.340 0.000 0.000 0.205 227 L C 1.002 178.027 176.870 0.258 0.000 1.086 227 L CA 0.946 55.948 54.840 0.270 0.000 0.778 227 L CB -1.284 40.868 42.059 0.156 0.000 0.928 227 L HN 0.729 nan 8.230 nan 0.000 0.446 228 S N -3.300 112.579 115.700 0.299 0.000 2.596 228 S HA 0.582 5.052 4.470 0.000 0.000 0.270 228 S C -1.972 172.964 174.600 0.559 0.000 1.155 228 S CA -0.726 57.611 58.200 0.229 0.000 0.827 228 S CB 2.458 65.753 63.200 0.159 0.000 1.130 228 S HN 0.123 nan 8.310 nan 0.000 0.467 229 W N 1.984 123.498 121.300 0.356 0.000 3.775 229 W HA 0.611 5.271 4.660 0.000 0.000 0.315 229 W C -1.423 175.386 176.519 0.483 0.000 1.169 229 W CA -0.328 57.363 57.345 0.577 0.000 1.266 229 W CB 1.348 31.333 29.460 0.874 0.000 1.269 229 W HN 1.195 nan 8.180 nan 0.000 0.471 230 S N 4.861 120.709 115.700 0.246 0.000 2.536 230 S HA 0.874 5.344 4.470 0.000 0.000 0.298 230 S C -1.450 172.925 174.600 -0.375 0.000 1.083 230 S CA -0.526 57.571 58.200 -0.172 0.000 0.995 230 S CB 2.632 65.789 63.200 -0.071 0.000 1.058 230 S HN 0.480 nan 8.310 nan 0.000 0.488 231 F N 0.867 120.209 119.950 -1.014 0.000 2.620 231 F HA 0.806 5.333 4.527 0.000 0.000 0.320 231 F C -0.517 174.892 175.800 -0.652 0.000 1.069 231 F CA -0.288 57.124 58.000 -0.980 0.000 0.953 231 F CB 2.286 40.114 39.000 -1.954 0.000 1.322 231 F HN 0.813 nan 8.300 nan 0.000 0.479 232 S N 2.380 117.406 115.700 -1.124 0.000 2.482 232 S HA 0.711 5.181 4.470 0.000 0.000 0.295 232 S C -1.813 172.453 174.600 -0.557 0.000 1.038 232 S CA -0.073 57.773 58.200 -0.590 0.000 0.968 232 S CB 0.193 63.185 63.200 -0.348 0.000 1.182 232 S HN 1.221 nan 8.310 nan 0.000 0.441 233 A N 2.998 125.655 122.820 -0.271 0.000 2.401 233 A HA 0.912 5.232 4.320 0.000 0.000 0.310 233 A C -0.594 177.020 177.584 0.049 0.000 1.075 233 A CA -0.688 51.331 52.037 -0.029 0.000 0.746 233 A CB 1.930 21.022 19.000 0.153 0.000 1.277 233 A HN 0.786 nan 8.150 nan 0.000 0.425 234 S N 1.445 117.196 115.700 0.086 0.000 2.707 234 S HA 0.468 4.938 4.470 0.000 0.000 0.312 234 S C -0.929 173.734 174.600 0.105 0.000 1.116 234 S CA -0.281 57.962 58.200 0.071 0.000 1.078 234 S CB 0.872 64.092 63.200 0.035 0.000 0.997 234 S HN 0.625 nan 8.310 nan 0.000 0.477 235 L N 6.257 127.542 121.223 0.105 0.000 2.283 235 L HA 0.377 4.717 4.340 0.000 0.000 0.281 235 L C -1.247 175.673 176.870 0.083 0.000 1.033 235 L CA -2.223 52.686 54.840 0.116 0.000 0.848 235 L CB 1.599 43.732 42.059 0.123 0.000 1.226 235 L HN 0.449 nan 8.230 nan 0.000 0.429 236 P HA -0.098 nan 4.420 nan 0.000 0.215 236 P C 0.853 178.185 177.300 0.054 0.000 1.153 236 P CA 0.610 63.743 63.100 0.055 0.000 0.853 236 P CB 0.140 31.869 31.700 0.049 0.000 0.788 237 G N 0.000 108.841 108.800 0.069 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 45.138 45.100 0.063 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925