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 2e51_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.635 176.600 0.058 0.000 0.988 1 K CA 0.000 56.317 56.287 0.050 0.000 0.838 1 K CB 0.000 32.533 32.500 0.055 0.000 1.064 2 T N 2.028 116.613 114.554 0.053 0.000 2.881 2 T HA 0.726 5.076 4.350 0.000 0.000 0.290 2 T C -0.873 173.866 174.700 0.065 0.000 1.000 2 T CA -0.526 61.606 62.100 0.052 0.000 0.978 2 T CB 0.745 69.629 68.868 0.027 0.000 0.997 2 T HN 0.698 nan 8.240 nan 0.000 0.443 3 I N 3.354 123.978 120.570 0.090 0.000 2.509 3 I HA 0.742 4.913 4.170 0.000 0.000 0.293 3 I C -0.742 175.429 176.117 0.091 0.000 1.020 3 I CA -0.211 61.161 61.300 0.121 0.000 1.088 3 I CB 1.274 39.385 38.000 0.186 0.000 1.267 3 I HN 0.775 nan 8.210 nan 0.000 0.430 4 S N 6.377 122.111 115.700 0.057 0.000 2.537 4 S HA 0.737 5.207 4.470 0.000 0.000 0.271 4 S C -1.078 173.492 174.600 -0.051 0.000 1.148 4 S CA -0.709 57.439 58.200 -0.085 0.000 0.868 4 S CB 1.563 64.690 63.200 -0.122 0.000 1.115 4 S HN 0.629 nan 8.310 nan 0.000 0.461 5 F N -0.137 119.675 119.950 -0.230 0.000 2.626 5 F HA 0.879 5.406 4.527 0.000 0.000 0.311 5 F C -0.913 174.648 175.800 -0.400 0.000 1.088 5 F CA -0.918 56.861 58.000 -0.368 0.000 0.949 5 F CB 1.381 40.048 39.000 -0.554 0.000 1.322 5 F HN 0.753 nan 8.300 nan 0.000 0.461 6 N N 0.577 119.124 118.700 -0.255 0.000 2.235 6 N HA 0.657 5.397 4.740 0.000 0.000 0.293 6 N C -2.317 172.947 175.510 -0.410 0.000 1.083 6 N CA -0.555 52.351 53.050 -0.240 0.000 0.801 6 N CB 1.721 40.115 38.487 -0.155 0.000 1.559 6 N HN 0.611 nan 8.380 nan 0.000 0.472 7 F N 1.950 121.879 119.950 -0.035 0.000 2.610 7 F HA 0.419 4.946 4.527 0.000 0.000 0.355 7 F C 1.120 176.781 175.800 -0.232 0.000 1.140 7 F CA -0.699 57.189 58.000 -0.186 0.000 1.037 7 F CB 1.333 40.136 39.000 -0.329 0.000 1.287 7 F HN 0.586 nan 8.300 nan 0.000 0.457 8 N N 1.323 119.996 118.700 -0.044 0.000 2.331 8 N HA -0.078 4.662 4.740 0.000 0.000 0.180 8 N C 0.414 175.856 175.510 -0.113 0.000 1.019 8 N CA 0.503 53.524 53.050 -0.048 0.000 0.881 8 N CB 0.277 38.746 38.487 -0.029 0.000 0.972 8 N HN 0.565 nan 8.380 nan 0.000 0.435 9 Q N -0.457 119.189 119.800 -0.257 0.000 2.832 9 Q HA 0.251 4.591 4.340 0.000 0.000 0.322 9 Q C -1.836 173.795 176.000 -0.615 0.000 0.842 9 Q CA -0.623 54.989 55.803 -0.319 0.000 0.780 9 Q CB 0.764 29.434 28.738 -0.113 0.000 1.411 9 Q HN -0.079 nan 8.270 nan 0.000 0.490 10 F N 0.636 120.529 119.950 -0.096 0.000 2.540 10 F HA 0.584 5.111 4.527 0.000 0.000 0.317 10 F C -0.024 175.711 175.800 -0.108 0.000 1.104 10 F CA -0.565 57.348 58.000 -0.146 0.000 0.913 10 F CB 1.686 40.626 39.000 -0.100 0.000 1.170 10 F HN 0.367 nan 8.300 nan 0.000 0.450 11 H N 0.801 120.021 119.070 0.250 0.000 2.573 11 H HA 0.384 4.940 4.556 0.000 0.000 0.351 11 H C -0.626 174.780 175.328 0.130 0.000 1.163 11 H CA -1.048 55.097 56.048 0.161 0.000 1.205 11 H CB 1.498 31.341 29.762 0.135 0.000 1.605 11 H HN 0.482 nan 8.280 nan 0.000 0.525 12 Q N 0.785 120.723 119.800 0.230 0.000 2.395 12 Q HA 0.044 4.384 4.340 0.000 0.000 0.271 12 Q C 0.247 176.320 176.000 0.122 0.000 1.026 12 Q CA 0.381 56.264 55.803 0.133 0.000 0.900 12 Q CB 0.129 28.919 28.738 0.087 0.000 1.266 12 Q HN 0.626 nan 8.270 nan 0.000 0.430 13 N N -0.466 118.285 118.700 0.085 0.000 2.753 13 N HA -0.227 4.513 4.740 0.000 0.000 0.251 13 N C -1.008 174.557 175.510 0.091 0.000 1.097 13 N CA 1.096 54.187 53.050 0.069 0.000 0.786 13 N CB -1.137 37.382 38.487 0.054 0.000 1.137 13 N HN 0.616 nan 8.380 nan 0.000 0.566 14 E N 1.587 121.866 120.200 0.132 0.000 2.652 14 E HA -0.125 4.226 4.350 0.000 0.000 0.255 14 E C 1.180 177.845 176.600 0.110 0.000 0.952 14 E CA 0.827 57.328 56.400 0.169 0.000 0.947 14 E CB 0.420 30.247 29.700 0.211 0.000 0.912 14 E HN 0.520 nan 8.360 nan 0.000 0.489 15 E N 3.248 123.507 120.200 0.099 0.000 2.358 15 E HA -0.155 4.195 4.350 0.000 0.000 0.195 15 E C 0.809 177.409 176.600 0.001 0.000 1.010 15 E CA 0.309 56.732 56.400 0.039 0.000 0.856 15 E CB 0.084 29.799 29.700 0.025 0.000 0.795 15 E HN 0.448 nan 8.360 nan 0.000 0.504 16 Q N 0.439 120.276 119.800 0.062 0.000 2.403 16 Q HA 0.265 4.606 4.340 0.000 0.000 0.203 16 Q C 0.271 176.240 176.000 -0.050 0.000 0.932 16 Q CA 0.366 56.153 55.803 -0.026 0.000 0.945 16 Q CB 0.499 29.334 28.738 0.162 0.000 1.045 16 Q HN 0.350 nan 8.270 nan 0.000 0.511 17 L N 0.422 121.662 121.223 0.028 0.000 2.330 17 L HA 0.451 4.791 4.340 0.000 0.000 0.271 17 L C 0.170 177.024 176.870 -0.027 0.000 1.013 17 L CA -0.807 54.043 54.840 0.017 0.000 0.816 17 L CB 1.513 43.586 42.059 0.023 0.000 1.287 17 L HN -0.330 nan 8.230 nan 0.000 0.435 18 K N 3.166 123.548 120.400 -0.030 0.000 2.507 18 K HA 0.420 4.740 4.320 0.000 0.000 0.253 18 K C -1.430 175.155 176.600 -0.024 0.000 0.969 18 K CA -0.725 55.539 56.287 -0.039 0.000 0.908 18 K CB 1.138 33.603 32.500 -0.059 0.000 1.127 18 K HN 0.276 nan 8.250 nan 0.000 0.437 19 L N 3.568 124.776 121.223 -0.026 0.000 2.292 19 L HA 0.415 4.755 4.340 0.000 0.000 0.284 19 L C 0.294 177.152 176.870 -0.019 0.000 1.065 19 L CA 0.019 54.843 54.840 -0.026 0.000 0.806 19 L CB 1.367 43.407 42.059 -0.032 0.000 1.175 19 L HN 0.485 nan 8.230 nan 0.000 0.431 20 Q N 3.350 123.142 119.800 -0.013 0.000 2.394 20 Q HA 0.644 4.985 4.340 0.000 0.000 0.273 20 Q C -0.278 175.715 176.000 -0.013 0.000 1.089 20 Q CA -0.965 54.832 55.803 -0.011 0.000 0.812 20 Q CB 2.579 31.315 28.738 -0.003 0.000 1.353 20 Q HN 0.407 nan 8.270 nan 0.000 0.438 21 R N 0.660 121.152 120.500 -0.014 0.000 3.910 21 R HA -0.214 4.127 4.340 0.000 0.000 0.415 21 R C 0.239 176.531 176.300 -0.012 0.000 0.241 21 R CA 1.663 57.754 56.100 -0.015 0.000 1.327 21 R CB -1.489 28.800 30.300 -0.019 0.000 1.012 21 R HN 0.861 nan 8.270 nan 0.000 0.557 22 D N 1.663 122.057 120.400 -0.010 0.000 2.363 22 D HA 0.178 4.818 4.640 0.000 0.000 0.226 22 D C 0.491 176.788 176.300 -0.006 0.000 1.020 22 D CA 0.932 54.931 54.000 -0.002 0.000 0.892 22 D CB -0.236 40.569 40.800 0.008 0.000 0.900 22 D HN 0.529 nan 8.370 nan 0.000 0.531 23 A N 1.650 124.461 122.820 -0.016 0.000 2.511 23 A HA 0.384 4.704 4.320 0.000 0.000 0.242 23 A C 0.712 178.274 177.584 -0.037 0.000 1.069 23 A CA 0.003 52.020 52.037 -0.033 0.000 0.763 23 A CB 0.215 19.187 19.000 -0.047 0.000 1.001 23 A HN 0.250 nan 8.150 nan 0.000 0.498 24 R N 1.328 121.800 120.500 -0.048 0.000 2.690 24 R HA 0.589 4.929 4.340 0.000 0.000 0.269 24 R C -1.816 174.454 176.300 -0.050 0.000 1.037 24 R CA -0.881 55.196 56.100 -0.038 0.000 0.877 24 R CB 0.932 31.225 30.300 -0.012 0.000 1.255 24 R HN 0.442 nan 8.270 nan 0.000 0.467 25 I N 2.436 122.990 120.570 -0.027 0.000 2.315 25 I HA 0.179 4.349 4.170 0.000 0.000 0.291 25 I C 0.789 176.927 176.117 0.035 0.000 1.006 25 I CA -0.650 60.648 61.300 -0.004 0.000 1.265 25 I CB 1.809 39.830 38.000 0.034 0.000 1.387 25 I HN 0.814 nan 8.210 nan 0.000 0.475 26 S N 3.361 119.086 115.700 0.042 0.000 2.608 26 S HA 0.073 4.543 4.470 0.000 0.000 0.261 26 S C 1.316 175.961 174.600 0.075 0.000 1.314 26 S CA -0.118 58.113 58.200 0.051 0.000 0.992 26 S CB 1.428 64.656 63.200 0.045 0.000 0.935 26 S HN 0.763 nan 8.310 nan 0.000 0.564 27 S N 0.830 116.569 115.700 0.065 0.000 2.423 27 S HA -0.169 4.301 4.470 0.000 0.000 0.231 27 S C 1.271 175.923 174.600 0.086 0.000 1.014 27 S CA 0.896 59.139 58.200 0.072 0.000 0.965 27 S CB -0.975 62.256 63.200 0.052 0.000 0.785 27 S HN 0.904 nan 8.310 nan 0.000 0.495 28 N N 0.915 119.663 118.700 0.080 0.000 2.362 28 N HA 0.163 4.903 4.740 0.000 0.000 0.211 28 N C 0.707 176.284 175.510 0.112 0.000 1.170 28 N CA 0.849 53.950 53.050 0.085 0.000 0.828 28 N CB -0.321 38.204 38.487 0.064 0.000 1.034 28 N HN 0.727 nan 8.380 nan 0.000 0.475 29 S N -1.525 114.261 115.700 0.143 0.000 3.361 29 S HA -0.160 4.310 4.470 0.000 0.000 0.288 29 S C 0.116 174.848 174.600 0.220 0.000 1.269 29 S CA 0.883 59.193 58.200 0.183 0.000 0.976 29 S CB -2.496 nan 63.200 nan 0.000 1.162 29 S HN 1.018 nan 8.310 nan 0.000 0.643 30 V N -0.803 119.209 119.914 0.163 0.000 2.547 30 V HA 0.909 5.030 4.120 0.000 0.000 0.299 30 V C 0.221 176.337 176.094 0.037 0.000 1.040 30 V CA -1.023 61.374 62.300 0.162 0.000 0.913 30 V CB 1.740 33.622 31.823 0.098 0.000 0.992 30 V HN 1.219 nan 8.190 nan 0.000 0.449 31 L N 4.547 125.695 121.223 -0.125 0.000 2.363 31 L HA 0.483 4.823 4.340 0.000 0.000 0.286 31 L C 0.258 176.997 176.870 -0.217 0.000 1.106 31 L CA 0.431 55.041 54.840 -0.383 0.000 0.859 31 L CB -0.187 41.292 42.059 -0.967 0.000 1.223 31 L HN 0.842 nan 8.230 nan 0.000 0.446 32 E N 5.490 125.616 120.200 -0.122 0.000 2.044 32 E HA 0.121 4.471 4.350 0.000 0.000 0.282 32 E C 0.787 177.353 176.600 -0.057 0.000 1.031 32 E CA -0.171 56.192 56.400 -0.061 0.000 0.824 32 E CB 1.060 30.748 29.700 -0.020 0.000 1.076 32 E HN 0.726 nan 8.360 nan 0.000 0.395 33 L N 1.938 123.134 121.223 -0.044 0.000 2.056 33 L HA -0.070 4.270 4.340 0.000 0.000 0.207 33 L C 1.370 178.255 176.870 0.025 0.000 1.078 33 L CA 1.044 55.867 54.840 -0.028 0.000 0.749 33 L CB -0.337 41.703 42.059 -0.032 0.000 0.901 33 L HN 0.501 nan 8.230 nan 0.000 0.433 34 T N -2.955 111.655 114.554 0.094 0.000 2.918 34 T HA 0.275 4.625 4.350 0.000 0.000 0.286 34 T C -0.264 174.484 174.700 0.081 0.000 1.026 34 T CA -0.938 61.231 62.100 0.114 0.000 1.031 34 T CB 2.160 71.173 68.868 0.242 0.000 1.046 34 T HN -0.079 nan 8.240 nan 0.000 0.479 35 K N 1.174 121.617 120.400 0.072 0.000 2.511 35 K HA 0.286 4.606 4.320 0.000 0.000 0.280 35 K C -1.145 175.494 176.600 0.066 0.000 1.008 35 K CA -0.007 56.318 56.287 0.062 0.000 1.050 35 K CB -0.038 32.503 32.500 0.068 0.000 0.889 35 K HN 0.492 nan 8.250 nan 0.000 0.484 36 V N 5.673 125.616 119.914 0.048 0.000 2.524 36 V HA 0.191 4.312 4.120 0.000 0.000 0.297 36 V C -0.697 175.421 176.094 0.040 0.000 1.035 36 V CA -1.029 61.295 62.300 0.040 0.000 0.867 36 V CB 1.506 33.340 31.823 0.019 0.000 1.004 36 V HN 0.585 nan 8.190 nan 0.000 0.426 37 V N 1.672 121.615 119.914 0.049 0.000 2.357 37 V HA 0.594 4.715 4.120 0.000 0.000 0.284 37 V C 0.264 176.381 176.094 0.039 0.000 1.018 37 V CA -0.438 61.889 62.300 0.045 0.000 0.841 37 V CB 0.567 32.423 31.823 0.054 0.000 0.991 37 V HN 0.977 nan 8.190 nan 0.000 0.437 38 N N 3.891 122.609 118.700 0.030 0.000 2.738 38 N HA -0.171 4.569 4.740 0.000 0.000 0.249 38 N C 1.099 176.621 175.510 0.021 0.000 1.047 38 N CA 0.669 53.734 53.050 0.025 0.000 0.707 38 N CB -1.207 37.297 38.487 0.028 0.000 0.937 38 N HN 1.905 nan 8.380 nan 0.000 0.545 39 G N -2.142 106.666 108.800 0.015 0.000 2.189 39 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 39 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 39 G C 0.048 174.941 174.900 -0.011 0.000 0.975 39 G CA 0.466 45.567 45.100 0.001 0.000 0.644 39 G HN 0.492 nan 8.290 nan 0.000 0.537 40 V N 2.448 122.370 119.914 0.013 0.000 2.409 40 V HA 0.535 4.655 4.120 0.000 0.000 0.291 40 V C -1.708 174.413 176.094 0.045 0.000 1.020 40 V CA -1.743 60.569 62.300 0.020 0.000 0.848 40 V CB 2.130 34.010 31.823 0.094 0.000 0.990 40 V HN 0.177 nan 8.190 nan 0.000 0.430 41 P HA 0.259 nan 4.420 nan 0.000 0.275 41 P C -0.303 177.091 177.300 0.157 0.000 1.227 41 P CA 0.096 63.230 63.100 0.056 0.000 0.781 41 P CB 1.030 32.724 31.700 -0.011 0.000 0.906 42 T N 2.514 117.174 114.554 0.176 0.000 2.950 42 T HA 0.468 4.818 4.350 0.000 0.000 0.288 42 T C -0.014 174.891 174.700 0.342 0.000 1.035 42 T CA -0.297 61.957 62.100 0.257 0.000 1.028 42 T CB 0.595 69.609 68.868 0.244 0.000 1.109 42 T HN 0.479 nan 8.240 nan 0.000 0.514 43 W N 1.168 122.502 121.300 0.056 0.000 2.030 43 W HA 0.447 5.107 4.660 0.000 0.000 0.412 43 W C 0.343 176.875 176.519 0.023 0.000 1.715 43 W CA -1.491 55.876 57.345 0.036 0.000 1.895 43 W CB -1.223 28.244 29.460 0.011 0.000 1.381 43 W HN 0.733 nan 8.180 nan 0.000 0.717 44 N N -0.100 118.444 118.700 -0.260 0.000 2.735 44 N HA -0.242 4.498 4.740 0.000 0.000 0.248 44 N C -1.264 174.146 175.510 -0.167 0.000 1.083 44 N CA 1.240 54.037 53.050 -0.422 0.000 0.703 44 N CB -1.310 36.666 38.487 -0.852 0.000 1.005 44 N HN 0.700 nan 8.380 nan 0.000 0.550 45 S N -0.652 115.021 115.700 -0.045 0.000 2.513 45 S HA 0.823 5.293 4.470 0.000 0.000 0.299 45 S C -0.731 173.869 174.600 -0.001 0.000 1.087 45 S CA 0.070 58.270 58.200 -0.000 0.000 1.012 45 S CB 1.495 64.733 63.200 0.063 0.000 1.044 45 S HN 0.254 nan 8.310 nan 0.000 0.485 46 T N 2.526 117.073 114.554 -0.011 0.000 2.993 46 T HA 0.740 5.090 4.350 0.000 0.000 0.312 46 T C -0.427 174.263 174.700 -0.016 0.000 1.115 46 T CA -0.683 61.406 62.100 -0.018 0.000 1.027 46 T CB 1.590 70.438 68.868 -0.033 0.000 1.116 46 T HN 0.925 nan 8.240 nan 0.000 0.464 47 G N 1.807 110.596 108.800 -0.019 0.000 2.720 47 G HA2 0.737 4.697 3.960 0.000 0.000 0.295 47 G HA3 0.737 4.697 3.960 0.000 0.000 0.295 47 G C -1.709 173.182 174.900 -0.016 0.000 1.437 47 G CA -0.878 44.212 45.100 -0.016 0.000 0.886 47 G HN 0.636 nan 8.290 nan 0.000 0.509 48 R N -0.627 119.872 120.500 -0.002 0.000 2.808 48 R HA 0.837 5.177 4.340 0.000 0.000 0.272 48 R C -0.992 175.328 176.300 0.033 0.000 0.995 48 R CA -0.885 55.240 56.100 0.041 0.000 0.917 48 R CB 2.681 33.023 30.300 0.069 0.000 1.217 48 R HN 0.871 nan 8.270 nan 0.000 0.471 49 A N 2.413 125.271 122.820 0.064 0.000 2.442 49 A HA 0.521 4.841 4.320 0.000 0.000 0.284 49 A C -1.420 176.182 177.584 0.029 0.000 1.058 49 A CA -0.664 51.386 52.037 0.022 0.000 0.738 49 A CB 0.957 19.937 19.000 -0.034 0.000 1.242 49 A HN 0.313 nan 8.150 nan 0.000 0.421 50 L N 1.476 122.708 121.223 0.014 0.000 2.330 50 L HA 0.448 4.788 4.340 0.000 0.000 0.271 50 L C -0.183 176.738 176.870 0.085 0.000 1.013 50 L CA -0.691 54.140 54.840 -0.015 0.000 0.816 50 L CB 1.011 43.021 42.059 -0.081 0.000 1.287 50 L HN 0.780 nan 8.230 nan 0.000 0.435 51 Y N 1.037 121.322 120.300 -0.024 0.000 2.442 51 Y HA 0.237 4.787 4.550 0.000 0.000 0.330 51 Y C 1.255 177.061 175.900 -0.158 0.000 1.129 51 Y CA 0.060 58.074 58.100 -0.144 0.000 1.365 51 Y CB 1.362 39.594 38.460 -0.379 0.000 1.233 51 Y HN 0.764 nan 8.280 nan 0.000 0.529 52 A N 5.686 128.140 122.820 -0.609 0.000 1.986 52 A HA -0.135 4.185 4.320 0.000 0.000 0.220 52 A C 0.877 178.198 177.584 -0.437 0.000 1.171 52 A CA 1.281 53.046 52.037 -0.453 0.000 0.640 52 A CB -0.431 18.335 19.000 -0.390 0.000 0.811 52 A HN 0.713 nan 8.150 nan 0.000 0.451 53 K N 0.454 120.453 120.400 -0.668 0.000 2.138 53 K HA 0.401 4.721 4.320 0.000 0.000 0.263 53 K C -2.775 173.771 176.600 -0.091 0.000 0.965 53 K CA -2.257 53.845 56.287 -0.309 0.000 0.868 53 K CB 1.274 33.626 32.500 -0.246 0.000 1.083 53 K HN 0.139 nan 8.250 nan 0.000 0.443 54 P HA 0.041 nan 4.420 nan 0.000 0.274 54 P C -0.703 176.614 177.300 0.029 0.000 1.231 54 P CA -0.467 62.617 63.100 -0.025 0.000 0.790 54 P CB 1.058 32.731 31.700 -0.044 0.000 0.951 55 V N 0.049 119.977 119.914 0.024 0.000 2.628 55 V HA 0.431 4.551 4.120 0.000 0.000 0.306 55 V C -0.405 175.723 176.094 0.057 0.000 1.045 55 V CA -0.954 61.385 62.300 0.064 0.000 0.905 55 V CB 1.741 33.604 31.823 0.067 0.000 0.997 55 V HN 0.499 nan 8.190 nan 0.000 0.436 56 Q N 2.108 121.954 119.800 0.077 0.000 2.349 56 Q HA 0.411 4.751 4.340 0.000 0.000 0.254 56 Q C 0.663 176.745 176.000 0.136 0.000 0.980 56 Q CA -0.161 55.679 55.803 0.062 0.000 0.924 56 Q CB 1.815 30.573 28.738 0.032 0.000 1.209 56 Q HN 1.046 nan 8.270 nan 0.000 0.445 57 V N 2.723 122.746 119.914 0.180 0.000 3.174 57 V HA 0.251 4.371 4.120 0.000 0.000 0.254 57 V C 0.241 176.590 176.094 0.426 0.000 1.120 57 V CA 0.052 62.530 62.300 0.296 0.000 1.114 57 V CB -0.480 31.520 31.823 0.296 0.000 0.756 57 V HN 0.699 nan 8.190 nan 0.000 0.467 58 W N -0.283 121.072 121.300 0.092 0.000 3.066 58 W HA 0.696 5.356 4.660 0.000 0.000 0.330 58 W C -2.472 174.086 176.519 0.064 0.000 1.253 58 W CA -1.190 56.206 57.345 0.086 0.000 1.187 58 W CB 1.374 30.887 29.460 0.087 0.000 1.434 58 W HN 0.063 nan 8.180 nan 0.000 0.572 59 D N 0.687 121.193 120.400 0.176 0.000 2.492 59 D HA 0.340 4.980 4.640 0.000 0.000 0.248 59 D C 1.088 177.387 176.300 -0.001 0.000 1.101 59 D CA -0.235 53.731 54.000 -0.056 0.000 0.840 59 D CB 2.178 42.994 40.800 0.027 0.000 1.209 59 D HN 0.352 nan 8.370 nan 0.000 0.524 60 S N 1.550 117.085 115.700 -0.274 0.000 2.447 60 S HA -0.144 4.326 4.470 0.000 0.000 0.233 60 S C 1.571 176.196 174.600 0.041 0.000 1.006 60 S CA 0.971 59.118 58.200 -0.089 0.000 0.957 60 S CB -0.260 62.801 63.200 -0.231 0.000 0.773 60 S HN 0.508 nan 8.310 nan 0.000 0.507 61 T N 2.431 116.988 114.554 0.006 0.000 2.770 61 T HA -0.052 4.298 4.350 0.000 0.000 0.263 61 T C 2.244 176.979 174.700 0.058 0.000 1.039 61 T CA 1.907 64.023 62.100 0.026 0.000 1.142 61 T CB -0.724 68.147 68.868 0.006 0.000 0.868 61 T HN 0.822 nan 8.240 nan 0.000 0.435 62 T N -1.457 113.142 114.554 0.074 0.000 3.037 62 T HA 0.391 4.741 4.350 0.000 0.000 0.251 62 T C 1.871 176.643 174.700 0.121 0.000 1.079 62 T CA 1.028 63.179 62.100 0.085 0.000 1.067 62 T CB -0.030 68.884 68.868 0.077 0.000 0.948 62 T HN 0.532 nan 8.240 nan 0.000 0.496 63 G N 1.507 110.419 108.800 0.187 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 -0.043 174.998 174.900 0.235 0.000 0.977 63 G CA 0.066 45.313 45.100 0.244 0.000 0.641 63 G HN 0.698 nan 8.290 nan 0.000 0.533 64 N N -0.226 118.598 118.700 0.206 0.000 2.518 64 N HA 0.419 5.159 4.740 0.000 0.000 0.266 64 N C -0.066 175.600 175.510 0.260 0.000 1.196 64 N CA 0.021 53.181 53.050 0.183 0.000 0.947 64 N CB 1.351 39.920 38.487 0.137 0.000 1.098 64 N HN 0.109 nan 8.380 nan 0.000 0.450 65 V N 1.174 121.219 119.914 0.217 0.000 2.667 65 V HA 0.574 4.695 4.120 0.000 0.000 0.308 65 V C 0.200 176.448 176.094 0.257 0.000 1.048 65 V CA -0.868 61.595 62.300 0.271 0.000 0.928 65 V CB 1.590 33.539 31.823 0.211 0.000 1.004 65 V HN 0.756 nan 8.190 nan 0.000 0.444 66 A N 2.745 125.752 122.820 0.311 0.000 2.304 66 A HA 0.729 5.049 4.320 0.000 0.000 0.271 66 A C 0.238 178.037 177.584 0.359 0.000 1.091 66 A CA -0.192 52.021 52.037 0.293 0.000 0.812 66 A CB 0.655 19.836 19.000 0.302 0.000 1.056 66 A HN 0.733 nan 8.150 nan 0.000 0.489 67 S N -0.326 115.528 115.700 0.257 0.000 2.549 67 S HA 0.816 5.286 4.470 0.000 0.000 0.297 67 S C -0.829 173.908 174.600 0.227 0.000 1.115 67 S CA -0.275 58.039 58.200 0.190 0.000 1.059 67 S CB 0.828 64.048 63.200 0.034 0.000 1.046 67 S HN 0.904 nan 8.310 nan 0.000 0.506 68 F N 0.153 120.153 119.950 0.084 0.000 2.711 68 F HA 0.816 5.343 4.527 0.000 0.000 0.313 68 F C -1.037 174.653 175.800 -0.183 0.000 1.141 68 F CA -1.010 56.912 58.000 -0.130 0.000 0.941 68 F CB 1.336 40.225 39.000 -0.185 0.000 1.349 68 F HN 0.532 nan 8.300 nan 0.000 0.464 69 E N 0.871 121.019 120.200 -0.086 0.000 2.304 69 E HA 0.513 4.863 4.350 0.000 0.000 0.277 69 E C -1.966 174.544 176.600 -0.151 0.000 0.898 69 E CA -0.590 55.724 56.400 -0.144 0.000 0.764 69 E CB 2.277 31.870 29.700 -0.178 0.000 1.216 69 E HN 0.933 nan 8.360 nan 0.000 0.419 70 T N 3.335 117.887 114.554 -0.003 0.000 2.916 70 T HA 0.586 4.936 4.350 0.000 0.000 0.298 70 T C -1.349 173.443 174.700 0.154 0.000 1.031 70 T CA -0.559 61.599 62.100 0.097 0.000 0.993 70 T CB 0.921 69.963 68.868 0.290 0.000 1.045 70 T HN 0.468 nan 8.240 nan 0.000 0.454 71 R N 2.633 123.288 120.500 0.258 0.000 2.686 71 R HA 0.812 5.152 4.340 0.000 0.000 0.286 71 R C -1.272 175.332 176.300 0.505 0.000 0.969 71 R CA -0.742 55.473 56.100 0.191 0.000 0.898 71 R CB 1.683 32.023 30.300 0.067 0.000 1.183 71 R HN 0.642 nan 8.270 nan 0.000 0.456 72 F N -2.079 118.011 119.950 0.234 0.000 2.693 72 F HA 0.622 5.149 4.527 0.000 0.000 0.309 72 F C -1.261 174.605 175.800 0.111 0.000 1.129 72 F CA -0.981 57.191 58.000 0.287 0.000 0.948 72 F CB 1.679 40.922 39.000 0.406 0.000 1.315 72 F HN 0.213 nan 8.300 nan 0.000 0.447 73 S N 1.768 117.649 115.700 0.303 0.000 2.482 73 S HA 0.817 5.287 4.470 0.000 0.000 0.303 73 S C -1.223 173.490 174.600 0.188 0.000 1.091 73 S CA -0.597 57.643 58.200 0.067 0.000 1.057 73 S CB 1.359 64.577 63.200 0.030 0.000 1.031 73 S HN 0.738 nan 8.310 nan 0.000 0.485 74 F N -0.067 119.886 119.950 0.006 0.000 2.650 74 F HA 0.907 5.434 4.527 0.000 0.000 0.320 74 F C -0.509 175.292 175.800 0.000 0.000 1.091 74 F CA -1.073 56.926 58.000 -0.003 0.000 0.962 74 F CB 1.334 40.323 39.000 -0.017 0.000 1.363 74 F HN 0.436 nan 8.300 nan 0.000 0.482 75 S N 1.326 117.256 115.700 0.383 0.000 2.575 75 S HA 0.754 5.224 4.470 0.000 0.000 0.278 75 S C -1.552 173.250 174.600 0.337 0.000 1.139 75 S CA -0.542 57.806 58.200 0.246 0.000 0.954 75 S CB 0.878 64.139 63.200 0.101 0.000 1.054 75 S HN 0.676 nan 8.310 nan 0.000 0.483 76 I N 4.261 125.028 120.570 0.328 0.000 2.410 76 I HA 0.483 4.653 4.170 0.000 0.000 0.286 76 I C 0.047 176.216 176.117 0.087 0.000 1.009 76 I CA -0.532 60.884 61.300 0.193 0.000 1.111 76 I CB 1.598 39.782 38.000 0.307 0.000 1.262 76 I HN 0.458 nan 8.210 nan 0.000 0.443 77 R N 5.669 126.163 120.500 -0.010 0.000 2.338 77 R HA 0.439 4.779 4.340 0.000 0.000 0.317 77 R C -0.853 175.396 176.300 -0.084 0.000 0.968 77 R CA -0.515 55.561 56.100 -0.040 0.000 0.849 77 R CB 1.166 31.430 30.300 -0.061 0.000 1.128 77 R HN 0.571 nan 8.270 nan 0.000 0.448 78 Q N 5.402 125.159 119.800 -0.071 0.000 2.560 78 Q HA 0.211 4.551 4.340 0.000 0.000 0.238 78 Q C -1.611 174.299 176.000 -0.150 0.000 1.079 78 Q CA -1.765 53.987 55.803 -0.085 0.000 0.866 78 Q CB 1.853 30.584 28.738 -0.010 0.000 1.153 78 Q HN 0.518 nan 8.270 nan 0.000 0.530 79 P HA -0.101 nan 4.420 nan 0.000 0.219 79 P C -0.287 176.764 177.300 -0.416 0.000 1.150 79 P CA 0.920 63.734 63.100 -0.477 0.000 0.814 79 P CB 0.327 31.548 31.700 -0.799 0.000 0.787 80 F N 1.680 121.620 119.950 -0.017 0.000 2.311 80 F HA 0.364 4.891 4.527 0.000 0.000 0.371 80 F C -1.177 174.612 175.800 -0.019 0.000 1.083 80 F CA -3.100 54.883 58.000 -0.028 0.000 1.113 80 F CB 0.651 39.623 39.000 -0.048 0.000 1.349 80 F HN -0.120 nan 8.300 nan 0.000 0.470 81 P HA -0.103 nan 4.420 nan 0.000 0.221 81 P C 0.063 177.407 177.300 0.074 0.000 1.150 81 P CA 0.997 64.145 63.100 0.081 0.000 0.800 81 P CB 0.597 32.328 31.700 0.052 0.000 0.787 82 R N 0.341 120.878 120.500 0.062 0.000 2.562 82 R HA 0.296 4.636 4.340 0.000 0.000 0.298 82 R C -1.709 174.559 176.300 -0.053 0.000 0.961 82 R CA -1.882 54.226 56.100 0.014 0.000 0.881 82 R CB 1.459 31.762 30.300 0.006 0.000 1.159 82 R HN 0.032 nan 8.270 nan 0.000 0.450 83 P HA -0.035 nan 4.420 nan 0.000 0.220 83 P C -0.457 176.856 177.300 0.022 0.000 1.154 83 P CA 1.121 64.168 63.100 -0.088 0.000 0.830 83 P CB 0.562 32.163 31.700 -0.164 0.000 0.803 84 H N -3.289 115.855 119.070 0.123 0.000 3.156 84 H HA 0.400 4.956 4.556 0.000 0.000 0.319 84 H C -3.401 172.051 175.328 0.207 0.000 1.067 84 H CA -2.163 53.987 56.048 0.169 0.000 1.417 84 H CB 0.225 30.129 29.762 0.237 0.000 2.050 84 H HN -0.182 nan 8.280 nan 0.000 0.473 85 P HA 0.471 nan 4.420 nan 0.000 0.272 85 P C -0.769 176.728 177.300 0.329 0.000 1.223 85 P CA 0.118 63.364 63.100 0.243 0.000 0.784 85 P CB 0.939 32.744 31.700 0.174 0.000 0.923 86 A N 1.168 124.142 122.820 0.257 0.000 2.605 86 A HA 0.418 4.738 4.320 0.000 0.000 0.294 86 A C -0.328 177.410 177.584 0.256 0.000 1.062 86 A CA -0.372 51.798 52.037 0.221 0.000 0.682 86 A CB 0.951 19.936 19.000 -0.025 0.000 1.278 86 A HN 0.466 nan 8.150 nan 0.000 0.410 87 D N -0.212 120.341 120.400 0.255 0.000 2.469 87 D HA 0.411 5.051 4.640 0.000 0.000 0.240 87 D C 0.778 177.299 176.300 0.369 0.000 1.087 87 D CA 1.520 55.649 54.000 0.216 0.000 0.876 87 D CB 1.470 42.288 40.800 0.030 0.000 1.160 87 D HN 1.360 nan 8.370 nan 0.000 0.497 88 G N 0.836 109.827 108.800 0.319 0.000 2.361 88 G HA2 0.269 4.229 3.960 0.000 0.000 0.331 88 G HA3 0.269 4.229 3.960 0.000 0.000 0.331 88 G C -1.918 172.939 174.900 -0.072 0.000 1.324 88 G CA -0.528 44.734 45.100 0.270 0.000 0.984 88 G HN 0.156 nan 8.290 nan 0.000 0.586 89 L N -1.734 119.429 121.223 -0.101 0.000 2.350 89 L HA 1.014 5.354 4.340 0.000 0.000 0.260 89 L C 0.098 176.874 176.870 -0.157 0.000 1.015 89 L CA -1.159 53.572 54.840 -0.181 0.000 0.821 89 L CB 1.861 43.830 42.059 -0.149 0.000 1.370 89 L HN 1.939 nan 8.230 nan 0.000 0.416 90 V N -1.237 118.619 119.914 -0.096 0.000 3.159 90 V HA 0.706 4.826 4.120 0.000 0.000 0.308 90 V C -1.306 174.951 176.094 0.272 0.000 1.190 90 V CA -0.632 61.674 62.300 0.011 0.000 1.037 90 V CB 1.897 33.562 31.823 -0.264 0.000 1.060 90 V HN 0.981 nan 8.190 nan 0.000 0.437 91 F N 4.687 124.752 119.950 0.191 0.000 2.444 91 F HA 0.913 5.440 4.527 0.000 0.000 0.342 91 F C -0.960 174.938 175.800 0.164 0.000 1.121 91 F CA -1.378 56.635 58.000 0.022 0.000 0.997 91 F CB 1.535 40.589 39.000 0.091 0.000 1.130 91 F HN 0.763 nan 8.300 nan 0.000 0.454 92 F N 5.151 124.548 119.950 -0.923 0.000 2.643 92 F HA 0.824 5.351 4.527 0.000 0.000 0.314 92 F C -1.966 173.448 175.800 -0.644 0.000 1.096 92 F CA -2.178 55.486 58.000 -0.560 0.000 0.953 92 F CB 1.102 39.922 39.000 -0.300 0.000 1.345 92 F HN 0.272 nan 8.300 nan 0.000 0.468 93 I N 1.975 122.370 120.570 -0.293 0.000 2.466 93 I HA 0.803 4.973 4.170 0.000 0.000 0.289 93 I C -0.521 175.611 176.117 0.024 0.000 1.026 93 I CA -0.908 60.218 61.300 -0.290 0.000 1.078 93 I CB 1.548 39.473 38.000 -0.125 0.000 1.249 93 I HN 1.045 nan 8.210 nan 0.000 0.429 94 A N 6.981 129.771 122.820 -0.051 0.000 2.583 94 A HA 0.907 5.227 4.320 0.000 0.000 0.289 94 A C -2.972 174.586 177.584 -0.044 0.000 1.151 94 A CA -1.641 50.448 52.037 0.086 0.000 0.695 94 A CB 1.643 20.748 19.000 0.175 0.000 1.290 94 A HN 0.367 nan 8.150 nan 0.000 0.419 95 P HA 0.266 nan 4.420 nan 0.000 0.270 95 P C -2.468 174.750 177.300 -0.136 0.000 1.223 95 P CA -0.677 62.382 63.100 -0.068 0.000 0.785 95 P CB -0.002 31.672 31.700 -0.043 0.000 0.923 96 P HA 0.052 nan 4.420 nan 0.000 0.276 96 P C -0.452 176.779 177.300 -0.116 0.000 1.252 96 P CA -0.128 62.905 63.100 -0.112 0.000 0.802 96 P CB 0.266 31.915 31.700 -0.085 0.000 1.035 97 N N -2.638 115.997 118.700 -0.108 0.000 2.741 97 N HA -0.130 4.610 4.740 0.000 0.000 0.250 97 N C 0.161 175.607 175.510 -0.107 0.000 1.115 97 N CA 0.600 53.595 53.050 -0.091 0.000 0.724 97 N CB -1.495 36.952 38.487 -0.067 0.000 1.090 97 N HN 0.689 nan 8.380 nan 0.000 0.558 98 T N -2.665 111.786 114.554 -0.172 0.000 2.824 98 T HA 0.452 4.802 4.350 0.000 0.000 0.277 98 T C 0.026 174.675 174.700 -0.084 0.000 0.975 98 T CA -0.468 61.498 62.100 -0.223 0.000 0.966 98 T CB 1.961 70.416 68.868 -0.688 0.000 1.054 98 T HN -0.032 nan 8.240 nan 0.000 0.533 99 Q N 0.244 120.050 119.800 0.011 0.000 2.433 99 Q HA 0.392 4.732 4.340 0.000 0.000 0.279 99 Q C -0.493 175.552 176.000 0.075 0.000 1.105 99 Q CA -0.703 55.120 55.803 0.034 0.000 0.815 99 Q CB 1.810 30.563 28.738 0.024 0.000 1.403 99 Q HN 0.854 nan 8.270 nan 0.000 0.435 100 T N 1.256 115.825 114.554 0.026 0.000 2.905 100 T HA 0.185 4.535 4.350 0.000 0.000 0.299 100 T C 0.664 175.356 174.700 -0.014 0.000 1.024 100 T CA 0.557 62.657 62.100 0.001 0.000 1.151 100 T CB 0.245 69.099 68.868 -0.022 0.000 0.987 100 T HN 0.643 nan 8.240 nan 0.000 0.535 101 G N 1.942 110.715 108.800 -0.045 0.000 2.582 101 G HA2 0.415 4.375 3.960 0.000 0.000 0.232 101 G HA3 0.415 4.375 3.960 0.000 0.000 0.232 101 G C -0.121 174.712 174.900 -0.112 0.000 1.458 101 G CA -0.574 44.452 45.100 -0.122 0.000 1.062 101 G HN 0.658 nan 8.290 nan 0.000 0.566 102 E N -1.000 119.111 120.200 -0.148 0.000 2.398 102 E HA 0.433 4.783 4.350 0.000 0.000 0.263 102 E C 0.981 177.601 176.600 0.033 0.000 1.046 102 E CA 0.743 57.101 56.400 -0.070 0.000 0.908 102 E CB 0.819 30.446 29.700 -0.123 0.000 0.963 102 E HN 0.502 nan 8.360 nan 0.000 0.431 103 G N 1.653 110.469 108.800 0.026 0.000 2.735 103 G HA2 0.457 4.418 3.960 0.000 0.000 0.192 103 G HA3 0.457 4.418 3.960 0.000 0.000 0.192 103 G C 0.609 175.519 174.900 0.015 0.000 1.547 103 G CA -0.067 45.038 45.100 0.007 0.000 1.080 103 G HN 0.898 nan 8.290 nan 0.000 0.569 104 G N -0.742 108.019 108.800 -0.064 0.000 2.594 104 G HA2 0.026 3.986 3.960 0.000 0.000 0.297 104 G HA3 0.026 3.986 3.960 0.000 0.000 0.297 104 G C 1.431 176.167 174.900 -0.273 0.000 1.273 104 G CA 0.969 45.981 45.100 -0.146 0.000 0.974 104 G HN 1.761 nan 8.290 nan 0.000 0.552 105 G N -1.440 107.151 108.800 -0.349 0.000 2.653 105 G HA2 0.148 4.108 3.960 0.000 0.000 0.212 105 G HA3 0.148 4.108 3.960 0.000 0.000 0.212 105 G C 1.130 175.543 174.900 -0.811 0.000 1.138 105 G CA 1.572 46.363 45.100 -0.514 0.000 0.782 105 G HN 0.572 nan 8.290 nan 0.000 0.535 106 Y N -1.181 118.919 120.300 -0.334 0.000 2.457 106 Y HA 0.301 4.851 4.550 0.000 0.000 0.263 106 Y C 1.123 176.930 175.900 -0.155 0.000 1.164 106 Y CA -1.601 56.369 58.100 -0.216 0.000 1.274 106 Y CB -0.181 38.268 38.460 -0.019 0.000 1.097 106 Y HN 0.173 nan 8.280 nan 0.000 0.523 107 F N -0.871 119.113 119.950 0.057 0.000 2.993 107 F HA -0.340 4.187 4.527 0.000 0.000 0.323 107 F C 1.751 177.469 175.800 -0.136 0.000 0.708 107 F CA 1.145 59.104 58.000 -0.067 0.000 1.007 107 F CB -1.766 37.170 39.000 -0.106 0.000 1.432 107 F HN 0.157 nan 8.300 nan 0.000 0.336 108 G N 0.158 108.979 108.800 0.035 0.000 2.157 108 G HA2 -0.312 3.648 3.960 0.000 0.000 0.239 108 G HA3 -0.312 3.648 3.960 0.000 0.000 0.239 108 G C 0.732 175.530 174.900 -0.171 0.000 0.982 108 G CA 0.424 45.486 45.100 -0.063 0.000 0.650 108 G HN 1.064 nan 8.290 nan 0.000 0.527 109 I N -3.699 116.731 120.570 -0.234 0.000 4.035 109 I HA 0.572 4.742 4.170 0.000 0.000 0.321 109 I C 0.675 176.597 176.117 -0.325 0.000 1.289 109 I CA -0.509 60.529 61.300 -0.437 0.000 1.236 109 I CB 0.426 37.882 38.000 -0.907 0.000 1.076 109 I HN 0.053 nan 8.210 nan 0.000 0.418 110 Y N 3.128 123.234 120.300 -0.322 0.000 2.341 110 Y HA 0.459 5.009 4.550 0.000 0.000 0.337 110 Y C -0.672 174.994 175.900 -0.391 0.000 1.014 110 Y CA -1.611 56.299 58.100 -0.316 0.000 1.111 110 Y CB 1.018 39.384 38.460 -0.157 0.000 1.194 110 Y HN 0.126 nan 8.280 nan 0.000 0.462 111 N N 7.837 125.884 118.700 -1.088 0.000 2.626 111 N HA 0.300 5.041 4.740 0.000 0.000 0.249 111 N C -2.399 172.442 175.510 -1.115 0.000 1.021 111 N CA -2.062 50.463 53.050 -0.876 0.000 0.886 111 N CB 1.606 39.778 38.487 -0.525 0.000 1.149 111 N HN 0.362 nan 8.380 nan 0.000 0.517 112 P HA -0.160 nan 4.420 nan 0.000 0.216 112 P C 1.381 178.449 177.300 -0.387 0.000 1.150 112 P CA 0.484 63.153 63.100 -0.719 0.000 0.837 112 P CB 0.306 31.752 31.700 -0.423 0.000 0.786 113 L N -0.667 120.363 121.223 -0.322 0.000 2.131 113 L HA -0.046 4.294 4.340 0.000 0.000 0.210 113 L C 0.519 177.286 176.870 -0.172 0.000 1.092 113 L CA 1.897 56.619 54.840 -0.196 0.000 0.759 113 L CB -0.719 41.245 42.059 -0.159 0.000 0.903 113 L HN -0.022 nan 8.230 nan 0.000 0.435 114 S N -2.118 113.448 115.700 -0.224 0.000 2.592 114 S HA 0.449 4.919 4.470 0.000 0.000 0.151 114 S C -2.673 171.802 174.600 -0.207 0.000 1.280 114 S CA -1.221 56.889 58.200 -0.150 0.000 1.187 114 S CB 0.244 63.399 63.200 -0.075 0.000 1.471 114 S HN -0.049 nan 8.310 nan 0.000 0.409 115 P HA 0.263 nan 4.420 nan 0.000 0.267 115 P C -0.759 176.487 177.300 -0.089 0.000 1.205 115 P CA 0.034 62.978 63.100 -0.259 0.000 0.765 115 P CB -0.104 31.564 31.700 -0.053 0.000 0.828 116 Y N 2.807 123.169 120.300 0.105 0.000 2.487 116 Y HA 0.756 5.307 4.550 0.000 0.000 0.337 116 Y C -2.538 173.480 175.900 0.196 0.000 1.076 116 Y CA -3.920 54.253 58.100 0.122 0.000 1.115 116 Y CB -0.330 38.196 38.460 0.109 0.000 1.235 116 Y HN 0.246 nan 8.280 nan 0.000 0.468 117 P HA 0.356 nan 4.420 nan 0.000 0.274 117 P C -1.165 176.371 177.300 0.393 0.000 1.237 117 P CA 0.114 63.338 63.100 0.205 0.000 0.793 117 P CB 1.049 32.818 31.700 0.115 0.000 0.977 118 F N -1.391 118.686 119.950 0.211 0.000 2.725 118 F HA 0.554 5.081 4.527 0.000 0.000 0.309 118 F C -2.191 173.698 175.800 0.149 0.000 1.132 118 F CA -1.327 56.803 58.000 0.217 0.000 0.957 118 F CB 0.461 39.658 39.000 0.328 0.000 1.286 118 F HN 0.060 nan 8.300 nan 0.000 0.440 119 V N 2.137 122.304 119.914 0.422 0.000 2.540 119 V HA 0.970 5.090 4.120 0.000 0.000 0.302 119 V C -0.311 176.050 176.094 0.444 0.000 1.035 119 V CA -0.160 62.328 62.300 0.312 0.000 0.873 119 V CB 1.110 33.041 31.823 0.181 0.000 0.992 119 V HN 1.360 nan 8.190 nan 0.000 0.428 120 A N 3.856 126.936 122.820 0.433 0.000 2.572 120 A HA 0.894 5.214 4.320 0.000 0.000 0.295 120 A C -1.482 176.269 177.584 0.278 0.000 1.072 120 A CA -0.565 51.687 52.037 0.358 0.000 0.691 120 A CB 2.189 21.368 19.000 0.300 0.000 1.291 120 A HN 0.633 nan 8.150 nan 0.000 0.404 121 V N 2.365 122.446 119.914 0.279 0.000 2.378 121 V HA 0.438 4.558 4.120 0.000 0.000 0.288 121 V C -0.066 175.981 176.094 -0.078 0.000 1.016 121 V CA -0.356 62.031 62.300 0.144 0.000 0.840 121 V CB 1.127 33.126 31.823 0.294 0.000 0.994 121 V HN 1.006 nan 8.190 nan 0.000 0.431 122 E N 4.097 124.127 120.200 -0.283 0.000 2.222 122 E HA 0.660 5.010 4.350 0.000 0.000 0.272 122 E C -1.614 174.556 176.600 -0.716 0.000 0.982 122 E CA -0.739 55.391 56.400 -0.450 0.000 0.842 122 E CB 1.851 31.313 29.700 -0.397 0.000 1.144 122 E HN 0.406 nan 8.360 nan 0.000 0.397 123 F N 1.477 121.396 119.950 -0.052 0.000 2.564 123 F HA 0.219 4.746 4.527 0.000 0.000 0.368 123 F C -0.374 175.474 175.800 0.080 0.000 1.127 123 F CA -0.955 57.122 58.000 0.128 0.000 1.170 123 F CB 1.174 40.183 39.000 0.015 0.000 1.397 123 F HN 0.435 nan 8.300 nan 0.000 0.493 124 D N 1.350 121.791 120.400 0.069 0.000 2.277 124 D HA 0.183 4.823 4.640 0.000 0.000 0.249 124 D C 0.998 177.274 176.300 -0.041 0.000 1.134 124 D CA 0.138 54.160 54.000 0.036 0.000 0.863 124 D CB 1.478 42.165 40.800 -0.188 0.000 1.143 124 D HN 0.547 nan 8.370 nan 0.000 0.458 125 T N 0.692 115.329 114.554 0.139 0.000 3.010 125 T HA 0.200 4.550 4.350 0.000 0.000 0.257 125 T C 0.333 175.120 174.700 0.146 0.000 1.020 125 T CA -0.460 61.704 62.100 0.107 0.000 0.938 125 T CB -0.118 68.872 68.868 0.204 0.000 1.049 125 T HN 0.236 nan 8.240 nan 0.000 0.522 126 F N 2.065 122.015 119.950 -0.000 0.000 2.529 126 F HA 0.614 5.141 4.527 0.000 0.000 0.320 126 F C -0.202 175.530 175.800 -0.113 0.000 1.118 126 F CA -1.656 56.318 58.000 -0.044 0.000 0.915 126 F CB 1.761 40.743 39.000 -0.030 0.000 1.161 126 F HN -0.150 nan 8.300 nan 0.000 0.445 127 R N 5.151 125.060 120.500 -0.985 0.000 2.272 127 R HA 0.280 4.620 4.340 0.000 0.000 0.334 127 R C -0.754 174.973 176.300 -0.954 0.000 1.117 127 R CA -0.163 55.490 56.100 -0.744 0.000 0.966 127 R CB -0.258 29.730 30.300 -0.519 0.000 1.049 127 R HN 0.776 nan 8.270 nan 0.000 0.477 128 N N 0.290 118.563 118.700 -0.713 0.000 2.364 128 N HA 0.027 4.767 4.740 0.000 0.000 0.264 128 N C 1.270 176.292 175.510 -0.814 0.000 1.263 128 N CA 0.134 52.658 53.050 -0.877 0.000 0.959 128 N CB 0.728 38.178 38.487 -1.729 0.000 1.204 128 N HN 0.548 nan 8.380 nan 0.000 0.550 129 T N -2.600 111.523 114.554 -0.719 0.000 2.759 129 T HA -0.184 4.166 4.350 0.000 0.000 0.269 129 T C 1.329 175.904 174.700 -0.210 0.000 1.042 129 T CA 1.431 63.328 62.100 -0.338 0.000 1.140 129 T CB -0.521 68.268 68.868 -0.132 0.000 0.864 129 T HN 0.785 nan 8.240 nan 0.000 0.455 130 W N 1.361 122.637 121.300 -0.039 0.000 3.256 130 W HA 0.509 5.169 4.660 0.000 0.000 0.269 130 W C -0.605 175.897 176.519 -0.028 0.000 1.310 130 W CA -1.202 56.124 57.345 -0.031 0.000 1.673 130 W CB -0.322 29.123 29.460 -0.026 0.000 1.115 130 W HN -0.071 nan 8.180 nan 0.000 0.686 131 D N 2.394 122.692 120.400 -0.170 0.000 2.229 131 D HA 0.286 4.926 4.640 0.000 0.000 0.249 131 D C -1.890 174.364 176.300 -0.077 0.000 1.027 131 D CA -1.726 52.252 54.000 -0.037 0.000 0.923 131 D CB 1.643 42.424 40.800 -0.031 0.000 1.174 131 D HN -0.128 nan 8.370 nan 0.000 0.443 132 P HA 0.132 nan 4.420 nan 0.000 0.301 132 P C -0.479 176.794 177.300 -0.046 0.000 1.309 132 P CA -0.628 62.397 63.100 -0.125 0.000 0.782 132 P CB 0.747 32.323 31.700 -0.206 0.000 1.282 133 Q N 0.534 120.319 119.800 -0.025 0.000 2.369 133 Q HA 0.089 4.429 4.340 0.000 0.000 0.295 133 Q C -0.642 175.434 176.000 0.127 0.000 1.075 133 Q CA 0.234 56.041 55.803 0.006 0.000 0.941 133 Q CB -0.132 28.599 28.738 -0.012 0.000 1.260 133 Q HN 0.305 nan 8.270 nan 0.000 0.417 134 I N 0.055 120.642 120.570 0.028 0.000 2.750 134 I HA 0.638 4.808 4.170 0.000 0.000 0.308 134 I C -2.627 173.397 176.117 -0.156 0.000 1.016 134 I CA -3.078 58.195 61.300 -0.044 0.000 1.098 134 I CB 0.823 38.744 38.000 -0.132 0.000 1.279 134 I HN 0.512 nan 8.210 nan 0.000 0.454 135 P HA 0.380 nan 4.420 nan 0.000 0.277 135 P C -1.290 175.719 177.300 -0.486 0.000 1.240 135 P CA 0.010 62.782 63.100 -0.547 0.000 0.798 135 P CB 0.441 31.530 31.700 -1.018 0.000 0.979 136 H N -0.470 118.500 119.070 -0.168 0.000 3.012 136 H HA 0.532 5.088 4.556 0.000 0.000 0.367 136 H C -1.145 174.384 175.328 0.335 0.000 1.211 136 H CA -0.996 55.111 56.048 0.098 0.000 1.139 136 H CB 0.836 30.638 29.762 0.066 0.000 1.838 136 H HN 0.168 nan 8.280 nan 0.000 0.550 137 I N 1.260 122.126 120.570 0.494 0.000 2.385 137 I HA 0.510 4.681 4.170 0.000 0.000 0.294 137 I C 0.507 176.731 176.117 0.178 0.000 0.988 137 I CA -0.377 61.028 61.300 0.175 0.000 1.265 137 I CB 1.807 39.877 38.000 0.118 0.000 1.388 137 I HN 0.774 nan 8.210 nan 0.000 0.480 138 G N 5.973 114.806 108.800 0.056 0.000 2.667 138 G HA2 0.705 4.665 3.960 0.000 0.000 0.298 138 G HA3 0.705 4.665 3.960 0.000 0.000 0.298 138 G C -1.229 173.709 174.900 0.064 0.000 1.377 138 G CA -0.499 44.673 45.100 0.121 0.000 0.964 138 G HN 0.452 nan 8.290 nan 0.000 0.493 139 I N 1.758 122.385 120.570 0.095 0.000 2.330 139 I HA 0.272 4.443 4.170 0.000 0.000 0.289 139 I C -1.039 175.151 176.117 0.122 0.000 1.001 139 I CA -0.683 60.684 61.300 0.113 0.000 1.193 139 I CB 1.765 39.834 38.000 0.114 0.000 1.345 139 I HN 0.236 nan 8.210 nan 0.000 0.461 140 D N 6.144 126.641 120.400 0.162 0.000 2.256 140 D HA 0.472 5.112 4.640 0.000 0.000 0.246 140 D C -0.664 175.705 176.300 0.114 0.000 1.042 140 D CA -0.199 53.904 54.000 0.173 0.000 0.841 140 D CB 2.723 43.716 40.800 0.322 0.000 1.223 140 D HN 0.018 nan 8.370 nan 0.000 0.470 141 V N 3.672 123.558 119.914 -0.048 0.000 2.380 141 V HA 0.216 4.336 4.120 0.000 0.000 0.286 141 V C 0.034 175.880 176.094 -0.412 0.000 1.015 141 V CA -0.797 61.392 62.300 -0.185 0.000 0.834 141 V CB 1.015 32.783 31.823 -0.091 0.000 1.009 141 V HN 0.551 nan 8.190 nan 0.000 0.428 142 N N 1.741 119.893 118.700 -0.914 0.000 2.815 142 N HA -0.183 4.557 4.740 0.000 0.000 0.247 142 N C 0.107 175.190 175.510 -0.712 0.000 1.030 142 N CA 1.753 54.231 53.050 -0.953 0.000 0.881 142 N CB -0.763 37.485 38.487 -0.399 0.000 1.134 142 N HN 0.961 nan 8.380 nan 0.000 0.582 143 S N -1.884 113.498 115.700 -0.531 0.000 2.567 143 S HA 0.501 4.971 4.470 0.000 0.000 0.270 143 S C 0.433 175.031 174.600 -0.004 0.000 1.152 143 S CA -0.191 57.851 58.200 -0.263 0.000 0.835 143 S CB 1.193 64.215 63.200 -0.296 0.000 1.115 143 S HN 0.306 nan 8.310 nan 0.000 0.459 144 V N 0.995 120.845 119.914 -0.107 0.000 3.633 144 V HA 0.486 4.606 4.120 0.000 0.000 0.283 144 V C 0.553 176.585 176.094 -0.103 0.000 1.305 144 V CA 0.202 62.508 62.300 0.009 0.000 1.153 144 V CB -0.980 30.813 31.823 -0.050 0.000 0.950 144 V HN 0.657 nan 8.190 nan 0.000 0.432 145 I N 2.209 122.660 120.570 -0.200 0.000 2.256 145 I HA 0.217 4.387 4.170 0.000 0.000 0.294 145 I C 0.511 176.631 176.117 0.005 0.000 1.127 145 I CA 0.004 61.245 61.300 -0.098 0.000 1.247 145 I CB 0.335 38.250 38.000 -0.141 0.000 1.460 145 I HN 0.134 nan 8.210 nan 0.000 0.511 146 S N 3.149 118.899 115.700 0.083 0.000 2.561 146 S HA -0.067 4.403 4.470 0.000 0.000 0.294 146 S C 1.654 176.280 174.600 0.044 0.000 1.294 146 S CA 0.157 58.405 58.200 0.081 0.000 1.055 146 S CB 0.773 64.038 63.200 0.109 0.000 0.819 146 S HN 0.796 nan 8.310 nan 0.000 0.503 147 T N -0.029 114.550 114.554 0.041 0.000 2.896 147 T HA 0.114 4.464 4.350 0.000 0.000 0.263 147 T C 0.425 175.145 174.700 0.034 0.000 1.050 147 T CA 0.657 62.775 62.100 0.029 0.000 1.140 147 T CB -0.024 68.863 68.868 0.031 0.000 0.877 147 T HN 0.395 nan 8.240 nan 0.000 0.457 148 K N -0.047 120.382 120.400 0.048 0.000 2.469 148 K HA 0.684 5.004 4.320 0.000 0.000 0.254 148 K C -1.382 175.249 176.600 0.053 0.000 0.939 148 K CA -0.410 55.905 56.287 0.048 0.000 0.812 148 K CB 2.664 35.200 32.500 0.060 0.000 1.301 148 K HN 0.049 nan 8.250 nan 0.000 0.433 149 T N 0.844 115.421 114.554 0.039 0.000 2.900 149 T HA 0.646 4.996 4.350 0.000 0.000 0.303 149 T C -1.854 172.892 174.700 0.077 0.000 1.142 149 T CA -0.621 61.501 62.100 0.036 0.000 1.007 149 T CB 1.699 70.505 68.868 -0.103 0.000 1.156 149 T HN 0.283 nan 8.240 nan 0.000 0.490 150 V N 4.500 124.502 119.914 0.147 0.000 2.777 150 V HA 0.695 4.815 4.120 0.000 0.000 0.306 150 V C -2.650 173.599 176.094 0.259 0.000 1.112 150 V CA -2.254 60.159 62.300 0.189 0.000 0.917 150 V CB 2.729 34.684 31.823 0.220 0.000 1.018 150 V HN 0.679 nan 8.190 nan 0.000 0.426 151 P HA 0.510 nan 4.420 nan 0.000 0.279 151 P C -1.461 175.944 177.300 0.175 0.000 1.252 151 P CA -0.181 63.023 63.100 0.172 0.000 0.811 151 P CB 1.312 33.074 31.700 0.104 0.000 1.035 152 F N -2.479 117.405 119.950 -0.110 0.000 2.668 152 F HA 0.588 5.115 4.527 0.000 0.000 0.309 152 F C -1.291 174.395 175.800 -0.189 0.000 1.117 152 F CA -0.913 56.784 58.000 -0.504 0.000 0.951 152 F CB 0.787 39.206 39.000 -0.967 0.000 1.323 152 F HN 0.022 nan 8.300 nan 0.000 0.451 153 T N 3.968 118.557 114.554 0.058 0.000 2.749 153 T HA 0.474 4.824 4.350 0.000 0.000 0.287 153 T C -0.621 174.097 174.700 0.029 0.000 0.970 153 T CA -0.344 61.769 62.100 0.022 0.000 0.980 153 T CB 0.982 69.903 68.868 0.090 0.000 0.924 153 T HN 0.740 nan 8.240 nan 0.000 0.456 154 L N 3.470 124.675 121.223 -0.031 0.000 2.426 154 L HA 0.334 4.674 4.340 0.000 0.000 0.271 154 L C 0.208 176.871 176.870 -0.344 0.000 1.169 154 L CA -0.154 54.650 54.840 -0.061 0.000 0.836 154 L CB 0.571 42.713 42.059 0.139 0.000 1.112 154 L HN 0.483 nan 8.230 nan 0.000 0.465 155 D N 3.924 123.931 120.400 -0.656 0.000 2.468 155 D HA 0.037 4.677 4.640 0.000 0.000 0.218 155 D C -0.228 175.999 176.300 -0.121 0.000 1.155 155 D CA -0.216 53.556 54.000 -0.380 0.000 0.924 155 D CB -0.159 40.412 40.800 -0.383 0.000 1.029 155 D HN 0.474 nan 8.370 nan 0.000 0.515 156 N N 2.866 121.524 118.700 -0.069 0.000 2.332 156 N HA 0.001 4.741 4.740 0.000 0.000 0.274 156 N C 1.318 176.823 175.510 -0.008 0.000 1.351 156 N CA 1.551 54.591 53.050 -0.017 0.000 0.875 156 N CB 0.236 38.708 38.487 -0.025 0.000 1.140 156 N HN 0.743 nan 8.380 nan 0.000 0.489 157 G N 1.899 110.709 108.800 0.017 0.000 2.184 157 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 157 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 157 G C 0.589 175.502 174.900 0.022 0.000 0.975 157 G CA 0.503 45.611 45.100 0.013 0.000 0.642 157 G HN 0.884 nan 8.290 nan 0.000 0.536 158 G N -0.823 107.993 108.800 0.027 0.000 2.588 158 G HA2 0.601 4.561 3.960 0.000 0.000 0.281 158 G HA3 0.601 4.561 3.960 0.000 0.000 0.281 158 G C 0.081 175.006 174.900 0.041 0.000 1.236 158 G CA -0.670 44.451 45.100 0.035 0.000 0.969 158 G HN 0.580 nan 8.290 nan 0.000 0.504 159 I N 0.576 121.160 120.570 0.024 0.000 2.385 159 I HA 0.494 4.664 4.170 0.000 0.000 0.294 159 I C 0.467 176.505 176.117 -0.131 0.000 0.988 159 I CA -0.457 60.806 61.300 -0.061 0.000 1.265 159 I CB 1.775 39.746 38.000 -0.048 0.000 1.388 159 I HN 0.485 nan 8.210 nan 0.000 0.480 160 A N 6.230 128.776 122.820 -0.456 0.000 2.355 160 A HA 0.652 4.972 4.320 0.000 0.000 0.317 160 A C -0.967 176.181 177.584 -0.728 0.000 1.094 160 A CA -0.781 50.761 52.037 -0.825 0.000 0.764 160 A CB 0.877 18.965 19.000 -1.520 0.000 1.230 160 A HN 0.688 nan 8.150 nan 0.000 0.448 161 N N 1.022 119.368 118.700 -0.591 0.000 2.372 161 N HA 0.545 5.285 4.740 0.000 0.000 0.291 161 N C -1.103 174.115 175.510 -0.487 0.000 1.024 161 N CA -0.231 52.562 53.050 -0.428 0.000 0.873 161 N CB 2.039 40.367 38.487 -0.265 0.000 1.206 161 N HN 0.315 nan 8.380 nan 0.000 0.486 162 V N 1.611 121.193 119.914 -0.553 0.000 2.680 162 V HA 0.508 4.628 4.120 0.000 0.000 0.309 162 V C -0.153 175.683 176.094 -0.431 0.000 1.052 162 V CA -0.794 61.157 62.300 -0.582 0.000 0.908 162 V CB 2.291 33.493 31.823 -1.036 0.000 1.001 162 V HN 0.299 nan 8.190 nan 0.000 0.431 163 V N 5.724 125.486 119.914 -0.252 0.000 2.483 163 V HA 0.541 4.661 4.120 0.000 0.000 0.297 163 V C -0.490 175.527 176.094 -0.127 0.000 1.027 163 V CA -0.296 61.903 62.300 -0.169 0.000 0.855 163 V CB 1.749 33.489 31.823 -0.138 0.000 0.995 163 V HN 0.688 nan 8.190 nan 0.000 0.424 164 I N 4.686 125.198 120.570 -0.097 0.000 2.433 164 I HA 0.585 4.755 4.170 0.000 0.000 0.292 164 I C -0.337 175.673 176.117 -0.179 0.000 1.001 164 I CA -0.614 60.648 61.300 -0.063 0.000 1.119 164 I CB 1.988 40.033 38.000 0.074 0.000 1.289 164 I HN 0.498 nan 8.210 nan 0.000 0.438 165 K N 5.390 125.561 120.400 -0.381 0.000 2.427 165 K HA 0.462 4.782 4.320 0.000 0.000 0.252 165 K C -2.002 174.318 176.600 -0.467 0.000 0.931 165 K CA -0.702 55.252 56.287 -0.555 0.000 0.793 165 K CB 2.378 34.386 32.500 -0.820 0.000 1.211 165 K HN 0.492 nan 8.250 nan 0.000 0.426 166 Y N 2.395 122.263 120.300 -0.720 0.000 2.338 166 Y HA 0.305 4.855 4.550 0.000 0.000 0.333 166 Y C -1.492 174.242 175.900 -0.277 0.000 0.968 166 Y CA -0.959 56.838 58.100 -0.505 0.000 1.123 166 Y CB 1.564 39.517 38.460 -0.845 0.000 1.165 166 Y HN 0.655 nan 8.280 nan 0.000 0.452 167 D N 4.556 124.572 120.400 -0.640 0.000 2.392 167 D HA 0.454 5.094 4.640 0.000 0.000 0.228 167 D C 0.632 176.536 176.300 -0.659 0.000 1.074 167 D CA 0.232 53.959 54.000 -0.455 0.000 0.838 167 D CB 1.675 42.337 40.800 -0.229 0.000 1.067 167 D HN 0.713 nan 8.370 nan 0.000 0.511 168 A N 2.973 125.551 122.820 -0.402 0.000 1.978 168 A HA -0.168 4.152 4.320 0.000 0.000 0.220 168 A C 2.120 179.617 177.584 -0.146 0.000 1.170 168 A CA 1.908 53.820 52.037 -0.208 0.000 0.636 168 A CB -0.692 18.333 19.000 0.041 0.000 0.810 168 A HN 0.631 nan 8.150 nan 0.000 0.448 169 S N -0.579 115.045 115.700 -0.128 0.000 2.423 169 S HA -0.131 4.339 4.470 0.000 0.000 0.231 169 S C 1.671 176.210 174.600 -0.101 0.000 1.014 169 S CA 1.867 60.016 58.200 -0.086 0.000 0.965 169 S CB -0.881 62.279 63.200 -0.067 0.000 0.785 169 S HN 0.814 nan 8.310 nan 0.000 0.495 170 T N -2.111 112.351 114.554 -0.154 0.000 2.985 170 T HA 0.369 4.719 4.350 0.000 0.000 0.254 170 T C 0.481 175.095 174.700 -0.144 0.000 1.021 170 T CA -0.018 62.002 62.100 -0.134 0.000 0.957 170 T CB -0.411 68.370 68.868 -0.144 0.000 1.047 170 T HN 0.424 nan 8.240 nan 0.000 0.511 171 K N 0.811 121.068 120.400 -0.237 0.000 3.281 171 K HA -0.118 4.202 4.320 0.000 0.000 0.295 171 K C -0.516 176.007 176.600 -0.128 0.000 1.233 171 K CA 0.479 56.657 56.287 -0.182 0.000 0.866 171 K CB -2.162 30.341 32.500 0.005 0.000 1.265 171 K HN 0.555 nan 8.250 nan 0.000 0.482 172 I N 1.628 122.057 120.570 -0.236 0.000 2.342 172 I HA 0.160 4.331 4.170 0.000 0.000 0.291 172 I C 0.089 176.230 176.117 0.041 0.000 1.010 172 I CA -0.909 60.340 61.300 -0.085 0.000 1.308 172 I CB 0.801 38.712 38.000 -0.149 0.000 1.400 172 I HN -0.011 nan 8.210 nan 0.000 0.488 173 L N 8.579 129.937 121.223 0.226 0.000 2.276 173 L HA 0.398 4.739 4.340 0.000 0.000 0.286 173 L C -0.569 176.472 176.870 0.286 0.000 1.024 173 L CA -0.008 55.031 54.840 0.331 0.000 0.826 173 L CB 0.327 42.601 42.059 0.358 0.000 1.211 173 L HN 0.582 nan 8.230 nan 0.000 0.422 174 H N 3.141 122.232 119.070 0.035 0.000 2.489 174 H HA 0.751 5.307 4.556 0.000 0.000 0.343 174 H C -0.845 174.507 175.328 0.040 0.000 1.086 174 H CA -1.329 54.736 56.048 0.030 0.000 1.198 174 H CB 1.809 31.568 29.762 -0.005 0.000 1.490 174 H HN 0.441 nan 8.280 nan 0.000 0.504 175 V N 3.006 123.004 119.914 0.139 0.000 2.604 175 V HA 0.636 4.756 4.120 0.000 0.000 0.305 175 V C -1.211 174.935 176.094 0.087 0.000 1.043 175 V CA -0.624 61.728 62.300 0.085 0.000 0.888 175 V CB 1.595 33.501 31.823 0.139 0.000 0.995 175 V HN 0.685 nan 8.190 nan 0.000 0.429 176 V N 6.789 126.721 119.914 0.030 0.000 2.495 176 V HA 0.609 4.729 4.120 0.000 0.000 0.298 176 V C -0.558 175.516 176.094 -0.034 0.000 1.031 176 V CA -0.572 61.737 62.300 0.015 0.000 0.871 176 V CB 1.515 33.324 31.823 -0.023 0.000 0.988 176 V HN 0.945 nan 8.190 nan 0.000 0.432 177 L N 6.318 127.533 121.223 -0.014 0.000 2.349 177 L HA 0.828 5.168 4.340 0.000 0.000 0.278 177 L C -0.873 175.882 176.870 -0.191 0.000 0.996 177 L CA -0.028 54.721 54.840 -0.152 0.000 0.825 177 L CB 1.793 43.794 42.059 -0.097 0.000 1.243 177 L HN 0.441 nan 8.230 nan 0.000 0.412 178 V N 5.338 125.022 119.914 -0.384 0.000 2.656 178 V HA 0.491 4.611 4.120 0.000 0.000 0.307 178 V C -0.957 174.848 176.094 -0.482 0.000 1.051 178 V CA -0.331 61.791 62.300 -0.297 0.000 0.893 178 V CB 1.866 33.582 31.823 -0.179 0.000 0.999 178 V HN 0.534 nan 8.190 nan 0.000 0.426 179 F N 6.034 125.969 119.950 -0.026 0.000 2.307 179 F HA 0.412 4.939 4.527 0.000 0.000 0.369 179 F C -1.144 174.636 175.800 -0.034 0.000 1.076 179 F CA -2.265 55.710 58.000 -0.041 0.000 1.149 179 F CB 1.499 40.521 39.000 0.036 0.000 1.410 179 F HN 0.368 nan 8.300 nan 0.000 0.481 180 P HA -0.207 nan 4.420 nan 0.000 0.216 180 P C 1.453 178.786 177.300 0.055 0.000 1.154 180 P CA 1.502 64.623 63.100 0.035 0.000 0.865 180 P CB 0.351 32.047 31.700 -0.007 0.000 0.789 181 S N -0.047 115.696 115.700 0.073 0.000 2.382 181 S HA -0.052 4.419 4.470 0.000 0.000 0.228 181 S C 1.983 176.615 174.600 0.054 0.000 1.027 181 S CA 1.090 59.321 58.200 0.051 0.000 0.991 181 S CB -0.755 62.471 63.200 0.043 0.000 0.823 181 S HN 0.186 nan 8.310 nan 0.000 0.469 182 L N 0.077 121.352 121.223 0.088 0.000 2.477 182 L HA 0.261 4.601 4.340 0.000 0.000 0.220 182 L C 1.783 178.699 176.870 0.076 0.000 1.106 182 L CA 0.428 55.312 54.840 0.075 0.000 0.851 182 L CB -0.580 41.527 42.059 0.080 0.000 0.994 182 L HN 0.474 nan 8.230 nan 0.000 0.462 183 G N 1.200 110.050 108.800 0.083 0.000 2.155 183 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 183 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 183 G C 0.427 175.351 174.900 0.039 0.000 0.983 183 G CA 0.557 45.685 45.100 0.047 0.000 0.676 183 G HN 0.428 nan 8.290 nan 0.000 0.528 184 T N -1.115 113.499 114.554 0.101 0.000 2.909 184 T HA 0.715 5.065 4.350 0.000 0.000 0.289 184 T C 0.148 174.813 174.700 -0.058 0.000 1.005 184 T CA -0.581 61.535 62.100 0.027 0.000 1.084 184 T CB 2.279 71.257 68.868 0.184 0.000 0.975 184 T HN 0.543 nan 8.240 nan 0.000 0.509 185 I N 2.357 122.740 120.570 -0.312 0.000 2.499 185 I HA 0.406 4.576 4.170 0.000 0.000 0.288 185 I C -1.278 174.545 176.117 -0.490 0.000 1.048 185 I CA -1.113 60.027 61.300 -0.266 0.000 1.062 185 I CB 1.685 39.599 38.000 -0.143 0.000 1.238 185 I HN 0.665 nan 8.210 nan 0.000 0.426 186 Y N 3.145 123.477 120.300 0.054 0.000 2.446 186 Y HA 0.641 5.191 4.550 0.000 0.000 0.345 186 Y C 0.263 176.202 175.900 0.063 0.000 0.984 186 Y CA -0.783 57.373 58.100 0.093 0.000 1.058 186 Y CB 2.398 40.947 38.460 0.149 0.000 1.220 186 Y HN 0.381 nan 8.280 nan 0.000 0.455 187 T N 4.233 118.910 114.554 0.206 0.000 2.909 187 T HA 0.759 5.109 4.350 0.000 0.000 0.299 187 T C -1.714 173.077 174.700 0.152 0.000 1.073 187 T CA -0.518 61.670 62.100 0.146 0.000 0.999 187 T CB 0.956 69.878 68.868 0.090 0.000 1.098 187 T HN 0.678 nan 8.240 nan 0.000 0.477 188 I N 2.626 123.280 120.570 0.140 0.000 2.841 188 I HA 0.793 4.964 4.170 0.000 0.000 0.298 188 I C -1.699 174.493 176.117 0.125 0.000 1.304 188 I CA -0.624 60.753 61.300 0.127 0.000 1.019 188 I CB 1.851 39.932 38.000 0.134 0.000 1.282 188 I HN 0.910 nan 8.210 nan 0.000 0.432 189 A N 4.448 127.330 122.820 0.103 0.000 2.606 189 A HA 0.829 5.149 4.320 0.000 0.000 0.293 189 A C -1.922 175.711 177.584 0.083 0.000 1.082 189 A CA -0.379 51.721 52.037 0.105 0.000 0.685 189 A CB 2.004 21.044 19.000 0.067 0.000 1.284 189 A HN 0.684 nan 8.150 nan 0.000 0.408 190 D N -0.457 119.998 120.400 0.092 0.000 2.671 190 D HA 0.467 5.107 4.640 0.000 0.000 0.273 190 D C -1.428 174.925 176.300 0.088 0.000 1.264 190 D CA -0.273 53.773 54.000 0.078 0.000 0.788 190 D CB 1.442 42.293 40.800 0.084 0.000 1.324 190 D HN 0.456 nan 8.370 nan 0.000 0.424 191 I N 1.204 121.816 120.570 0.070 0.000 2.331 191 I HA 0.419 4.589 4.170 0.000 0.000 0.292 191 I C -0.398 175.783 176.117 0.106 0.000 0.998 191 I CA -0.614 60.732 61.300 0.076 0.000 1.267 191 I CB 1.436 39.458 38.000 0.037 0.000 1.386 191 I HN 0.013 nan 8.210 nan 0.000 0.476 192 V N 4.862 124.884 119.914 0.179 0.000 2.612 192 V HA 0.243 4.364 4.120 0.000 0.000 0.301 192 V C -0.722 175.496 176.094 0.207 0.000 1.059 192 V CA -0.668 61.732 62.300 0.166 0.000 0.886 192 V CB 2.112 34.035 31.823 0.166 0.000 1.007 192 V HN 0.599 nan 8.190 nan 0.000 0.426 193 D N 3.986 124.442 120.400 0.095 0.000 2.479 193 D HA 0.363 5.003 4.640 0.000 0.000 0.218 193 D C 1.135 177.425 176.300 -0.016 0.000 1.131 193 D CA -0.106 53.931 54.000 0.062 0.000 0.916 193 D CB 1.208 42.005 40.800 -0.004 0.000 1.022 193 D HN 0.467 nan 8.370 nan 0.000 0.515 194 L N 2.835 124.050 121.223 -0.013 0.000 2.013 194 L HA -0.209 4.131 4.340 0.000 0.000 0.212 194 L C 2.441 179.188 176.870 -0.205 0.000 1.073 194 L CA 1.180 55.964 54.840 -0.093 0.000 0.753 194 L CB -0.278 41.718 42.059 -0.105 0.000 0.890 194 L HN 0.363 nan 8.230 nan 0.000 0.432 195 K N -0.274 119.885 120.400 -0.402 0.000 2.160 195 K HA -0.268 4.052 4.320 0.000 0.000 0.206 195 K C 2.164 178.364 176.600 -0.665 0.000 1.047 195 K CA 1.472 57.163 56.287 -0.994 0.000 0.930 195 K CB 0.073 32.035 32.500 -0.896 0.000 0.720 195 K HN 0.119 nan 8.250 nan 0.000 0.450 196 Q N -0.248 119.359 119.800 -0.322 0.000 2.331 196 Q HA -0.039 4.302 4.340 0.000 0.000 0.203 196 Q C 1.701 177.647 176.000 -0.090 0.000 0.944 196 Q CA 1.077 56.774 55.803 -0.178 0.000 0.892 196 Q CB 0.601 29.270 28.738 -0.114 0.000 0.983 196 Q HN 0.383 nan 8.270 nan 0.000 0.482 197 V N -4.127 115.745 119.914 -0.069 0.000 3.307 197 V HA 0.365 4.485 4.120 0.000 0.000 0.244 197 V C 0.705 176.828 176.094 0.049 0.000 1.196 197 V CA 0.007 62.298 62.300 -0.014 0.000 1.132 197 V CB 0.096 31.902 31.823 -0.029 0.000 0.875 197 V HN -0.001 nan 8.190 nan 0.000 0.468 198 L N 1.683 122.957 121.223 0.085 0.000 2.313 198 L HA 0.630 4.970 4.340 0.000 0.000 0.268 198 L C -2.348 174.746 176.870 0.373 0.000 1.010 198 L CA -2.085 52.865 54.840 0.184 0.000 0.814 198 L CB 2.007 44.168 42.059 0.170 0.000 1.304 198 L HN 0.030 nan 8.230 nan 0.000 0.441 199 P HA 0.182 nan 4.420 nan 0.000 0.282 199 P C -0.238 177.207 177.300 0.242 0.000 1.287 199 P CA -0.440 62.845 63.100 0.309 0.000 0.792 199 P CB 0.940 32.712 31.700 0.121 0.000 1.163 200 E N -0.654 119.403 120.200 -0.239 0.000 2.110 200 E HA -0.042 4.308 4.350 0.000 0.000 0.193 200 E C 0.335 176.842 176.600 -0.154 0.000 0.988 200 E CA 1.126 57.191 56.400 -0.557 0.000 0.804 200 E CB -0.092 29.169 29.700 -0.732 0.000 0.745 200 E HN 0.296 nan 8.360 nan 0.000 0.458 201 S N 0.236 115.883 115.700 -0.089 0.000 2.475 201 S HA 0.430 4.900 4.470 0.000 0.000 0.298 201 S C -0.389 174.203 174.600 -0.014 0.000 1.119 201 S CA -0.773 57.403 58.200 -0.040 0.000 1.085 201 S CB 1.711 64.877 63.200 -0.057 0.000 1.028 201 S HN 0.164 nan 8.310 nan 0.000 0.489 202 V N 1.594 121.498 119.914 -0.018 0.000 3.182 202 V HA 0.684 4.805 4.120 0.000 0.000 0.308 202 V C -1.118 174.917 176.094 -0.098 0.000 1.240 202 V CA -1.156 61.115 62.300 -0.047 0.000 1.063 202 V CB 1.822 33.628 31.823 -0.027 0.000 1.076 202 V HN 0.791 nan 8.190 nan 0.000 0.446 203 N N -0.398 118.204 118.700 -0.163 0.000 2.319 203 N HA 0.801 5.541 4.740 0.000 0.000 0.305 203 N C -1.061 174.216 175.510 -0.389 0.000 1.103 203 N CA -0.695 52.221 53.050 -0.222 0.000 0.815 203 N CB 2.390 40.741 38.487 -0.227 0.000 1.288 203 N HN 0.936 nan 8.380 nan 0.000 0.493 204 V N -1.305 118.367 119.914 -0.403 0.000 2.769 204 V HA 1.052 5.172 4.120 0.000 0.000 0.312 204 V C 0.314 176.059 176.094 -0.583 0.000 1.061 204 V CA -0.388 61.545 62.300 -0.611 0.000 0.931 204 V CB 1.055 32.598 31.823 -0.465 0.000 1.010 204 V HN 0.844 nan 8.190 nan 0.000 0.433 205 G N 1.958 110.094 108.800 -1.108 0.000 2.335 205 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 205 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 205 G C -1.935 172.258 174.900 -1.177 0.000 1.261 205 G CA -0.659 43.848 45.100 -0.988 0.000 0.871 205 G HN 0.769 nan 8.290 nan 0.000 0.491 206 F N -0.169 119.617 119.950 -0.274 0.000 2.593 206 F HA 0.870 5.397 4.527 0.000 0.000 0.320 206 F C 0.495 176.363 175.800 0.112 0.000 1.060 206 F CA -0.780 57.167 58.000 -0.088 0.000 0.940 206 F CB 2.653 41.459 39.000 -0.323 0.000 1.268 206 F HN 0.577 nan 8.300 nan 0.000 0.475 207 S N 0.582 116.400 115.700 0.197 0.000 2.537 207 S HA 0.900 5.370 4.470 0.000 0.000 0.270 207 S C -1.533 173.027 174.600 -0.067 0.000 1.142 207 S CA -0.244 57.950 58.200 -0.011 0.000 0.870 207 S CB 1.461 64.494 63.200 -0.279 0.000 1.112 207 S HN 1.144 nan 8.310 nan 0.000 0.466 208 A N 1.738 124.504 122.820 -0.090 0.000 2.602 208 A HA 1.035 5.356 4.320 0.000 0.000 0.290 208 A C -1.042 176.458 177.584 -0.141 0.000 1.114 208 A CA -0.189 51.731 52.037 -0.195 0.000 0.683 208 A CB 1.115 19.884 19.000 -0.385 0.000 1.281 208 A HN 1.905 nan 8.150 nan 0.000 0.416 209 A N -0.291 122.411 122.820 -0.196 0.000 2.604 209 A HA 0.883 5.203 4.320 0.000 0.000 0.295 209 A C -0.224 177.379 177.584 0.032 0.000 1.067 209 A CA 0.210 52.217 52.037 -0.049 0.000 0.683 209 A CB 0.855 19.845 19.000 -0.017 0.000 1.281 209 A HN 2.142 nan 8.150 nan 0.000 0.407 210 T N -0.985 113.628 114.554 0.098 0.000 2.922 210 T HA 0.720 5.070 4.350 0.000 0.000 0.281 210 T C 0.824 175.559 174.700 0.058 0.000 1.005 210 T CA -0.098 62.101 62.100 0.165 0.000 0.982 210 T CB 0.949 69.944 68.868 0.212 0.000 1.158 210 T HN 1.958 nan 8.240 nan 0.000 0.566 211 G N 0.390 109.239 108.800 0.081 0.000 2.187 211 G HA2 0.226 4.186 3.960 0.000 0.000 0.239 211 G HA3 0.226 4.186 3.960 0.000 0.000 0.239 211 G C -0.279 174.593 174.900 -0.046 0.000 1.200 211 G CA -0.097 45.007 45.100 0.007 0.000 0.888 211 G HN 0.944 nan 8.290 nan 0.000 0.482 212 D N 2.274 122.597 120.400 -0.130 0.000 2.302 212 D HA 0.295 4.935 4.640 0.000 0.000 0.248 212 D C -1.022 175.157 176.300 -0.201 0.000 1.094 212 D CA -1.616 52.276 54.000 -0.179 0.000 0.897 212 D CB 1.411 42.129 40.800 -0.136 0.000 1.200 212 D HN 0.062 nan 8.370 nan 0.000 0.429 213 P HA -0.200 nan 4.420 nan 0.000 0.216 213 P C 1.182 178.435 177.300 -0.079 0.000 1.150 213 P CA 1.375 64.188 63.100 -0.479 0.000 0.843 213 P CB -0.020 31.336 31.700 -0.572 0.000 0.787 214 S N -1.155 114.502 115.700 -0.071 0.000 2.440 214 S HA -0.135 4.335 4.470 0.000 0.000 0.240 214 S C 2.179 176.802 174.600 0.039 0.000 1.014 214 S CA 1.446 59.642 58.200 -0.006 0.000 0.980 214 S CB -1.846 61.346 63.200 -0.014 0.000 0.775 214 S HN 0.250 nan 8.310 nan 0.000 0.499 215 G N 1.066 109.897 108.800 0.052 0.000 2.650 215 G HA2 0.067 4.027 3.960 0.000 0.000 0.214 215 G HA3 0.067 4.027 3.960 0.000 0.000 0.214 215 G C 0.545 175.537 174.900 0.155 0.000 1.136 215 G CA 0.112 45.269 45.100 0.093 0.000 0.789 215 G HN 0.591 nan 8.290 nan 0.000 0.536 216 K N -0.983 119.546 120.400 0.216 0.000 3.069 216 K HA -0.153 4.168 4.320 0.000 0.000 0.267 216 K C -0.517 176.161 176.600 0.131 0.000 1.082 216 K CA 0.836 57.253 56.287 0.217 0.000 0.782 216 K CB -0.965 31.605 32.500 0.115 0.000 1.230 216 K HN 0.356 nan 8.250 nan 0.000 0.488 217 Q N 0.033 119.934 119.800 0.168 0.000 2.303 217 Q HA 0.224 4.564 4.340 0.000 0.000 0.267 217 Q C 0.283 176.209 176.000 -0.124 0.000 1.011 217 Q CA -0.351 55.428 55.803 -0.042 0.000 0.740 217 Q CB 1.530 30.230 28.738 -0.064 0.000 1.250 217 Q HN 0.158 nan 8.270 nan 0.000 0.458 218 R N 0.771 120.949 120.500 -0.537 0.000 2.235 218 R HA -0.012 4.328 4.340 0.000 0.000 0.213 218 R C 0.743 176.817 176.300 -0.377 0.000 1.059 218 R CA 0.661 56.258 56.100 -0.838 0.000 0.997 218 R CB 0.361 30.012 30.300 -1.082 0.000 0.884 218 R HN 0.368 nan 8.270 nan 0.000 0.462 219 N N 0.661 119.184 118.700 -0.295 0.000 2.467 219 N HA 0.013 4.753 4.740 0.000 0.000 0.184 219 N C -0.027 175.510 175.510 0.045 0.000 1.106 219 N CA 0.333 53.279 53.050 -0.173 0.000 0.892 219 N CB 0.450 38.787 38.487 -0.250 0.000 0.969 219 N HN 0.091 nan 8.380 nan 0.000 0.454 220 A N 0.471 123.304 122.820 0.021 0.000 3.026 220 A HA 0.340 4.660 4.320 0.000 0.000 0.272 220 A C 0.514 178.207 177.584 0.182 0.000 1.782 220 A CA 0.148 52.240 52.037 0.093 0.000 1.451 220 A CB -0.539 18.516 19.000 0.092 0.000 1.081 220 A HN 0.081 nan 8.150 nan 0.000 0.611 221 T N 0.086 114.764 114.554 0.208 0.000 2.739 221 T HA 0.655 5.005 4.350 0.000 0.000 0.303 221 T C -1.518 173.255 174.700 0.121 0.000 1.389 221 T CA 0.065 62.288 62.100 0.205 0.000 1.001 221 T CB 1.349 70.368 68.868 0.250 0.000 1.436 221 T HN 0.912 nan 8.240 nan 0.000 0.500 222 E N -0.479 119.739 120.200 0.029 0.000 2.411 222 E HA 0.414 4.764 4.350 0.000 0.000 0.279 222 E C -1.304 175.118 176.600 -0.298 0.000 1.132 222 E CA -1.085 55.239 56.400 -0.126 0.000 0.876 222 E CB 0.312 29.947 29.700 -0.108 0.000 1.335 222 E HN 0.737 nan 8.360 nan 0.000 0.436 223 T N -1.358 113.007 114.554 -0.314 0.000 2.874 223 T HA 0.516 4.866 4.350 0.000 0.000 0.281 223 T C -0.409 173.942 174.700 -0.581 0.000 0.994 223 T CA -0.452 61.465 62.100 -0.305 0.000 1.015 223 T CB 0.593 69.385 68.868 -0.127 0.000 1.028 223 T HN 0.572 nan 8.240 nan 0.000 0.523 224 H N 0.047 119.133 119.070 0.027 0.000 2.538 224 H HA 0.350 4.907 4.556 0.000 0.000 0.239 224 H C -1.143 174.165 175.328 -0.034 0.000 1.401 224 H CA -0.825 55.223 56.048 -0.000 0.000 1.499 224 H CB 0.294 30.042 29.762 -0.023 0.000 1.624 224 H HN 0.560 nan 8.280 nan 0.000 0.524 225 D N 2.433 122.873 120.400 0.068 0.000 2.168 225 D HA 0.227 4.868 4.640 0.000 0.000 0.246 225 D C 0.225 176.542 176.300 0.030 0.000 1.050 225 D CA -0.447 53.568 54.000 0.025 0.000 0.857 225 D CB 2.134 42.958 40.800 0.041 0.000 1.169 225 D HN 0.296 nan 8.370 nan 0.000 0.453 226 I N 2.697 123.211 120.570 -0.093 0.000 2.339 226 I HA 0.074 4.244 4.170 0.000 0.000 0.290 226 I C 0.893 177.101 176.117 0.152 0.000 0.994 226 I CA -0.510 60.730 61.300 -0.099 0.000 1.191 226 I CB 1.549 39.232 38.000 -0.528 0.000 1.343 226 I HN 0.189 nan 8.210 nan 0.000 0.458 227 L N 4.222 125.589 121.223 0.240 0.000 2.298 227 L HA 0.149 4.490 4.340 0.000 0.000 0.209 227 L C 0.986 178.041 176.870 0.309 0.000 1.084 227 L CA 0.790 55.789 54.840 0.265 0.000 0.816 227 L CB -0.686 41.459 42.059 0.144 0.000 0.967 227 L HN 0.792 nan 8.230 nan 0.000 0.460 228 S N -3.192 112.722 115.700 0.357 0.000 2.615 228 S HA 0.602 5.072 4.470 0.000 0.000 0.269 228 S C -2.025 172.932 174.600 0.595 0.000 1.161 228 S CA -0.753 57.616 58.200 0.283 0.000 0.817 228 S CB 2.194 65.496 63.200 0.170 0.000 1.131 228 S HN 0.095 nan 8.310 nan 0.000 0.467 229 W N 1.727 123.237 121.300 0.350 0.000 4.020 229 W HA 0.609 5.269 4.660 0.000 0.000 0.293 229 W C -1.634 175.167 176.519 0.471 0.000 1.236 229 W CA -0.211 57.461 57.345 0.545 0.000 1.265 229 W CB 1.148 31.094 29.460 0.810 0.000 1.248 229 W HN 1.266 nan 8.180 nan 0.000 0.501 230 S N 4.687 120.554 115.700 0.278 0.000 2.542 230 S HA 0.883 5.353 4.470 0.000 0.000 0.293 230 S C -1.537 172.887 174.600 -0.293 0.000 1.089 230 S CA -0.643 57.475 58.200 -0.138 0.000 0.961 230 S CB 2.623 65.784 63.200 -0.065 0.000 1.062 230 S HN 0.626 nan 8.310 nan 0.000 0.483 231 F N 1.005 120.374 119.950 -0.969 0.000 2.578 231 F HA 0.750 5.277 4.527 0.000 0.000 0.311 231 F C -0.660 174.707 175.800 -0.722 0.000 1.094 231 F CA -0.131 57.312 58.000 -0.928 0.000 0.923 231 F CB 2.215 40.217 39.000 -1.663 0.000 1.230 231 F HN 0.781 nan 8.300 nan 0.000 0.450 232 S N 3.652 118.793 115.700 -0.931 0.000 2.614 232 S HA 0.871 5.342 4.470 0.000 0.000 0.275 232 S C -1.585 172.723 174.600 -0.486 0.000 1.161 232 S CA -0.210 57.697 58.200 -0.490 0.000 0.969 232 S CB 1.164 64.186 63.200 -0.296 0.000 1.059 232 S HN 1.127 nan 8.310 nan 0.000 0.482 233 A N 2.925 125.671 122.820 -0.123 0.000 2.414 233 A HA 0.863 5.183 4.320 0.000 0.000 0.306 233 A C -0.788 176.852 177.584 0.094 0.000 1.054 233 A CA -0.628 51.449 52.037 0.067 0.000 0.724 233 A CB 1.918 21.089 19.000 0.285 0.000 1.267 233 A HN 0.667 nan 8.150 nan 0.000 0.418 234 S N 1.441 117.206 115.700 0.109 0.000 2.707 234 S HA 0.496 4.966 4.470 0.000 0.000 0.303 234 S C -1.027 173.642 174.600 0.115 0.000 1.132 234 S CA -0.302 57.952 58.200 0.088 0.000 1.046 234 S CB 0.868 64.098 63.200 0.050 0.000 1.004 234 S HN 0.610 nan 8.310 nan 0.000 0.483 235 L N 6.204 127.493 121.223 0.111 0.000 2.277 235 L HA 0.464 4.804 4.340 0.000 0.000 0.284 235 L C -1.943 174.979 176.870 0.087 0.000 1.028 235 L CA -1.887 53.024 54.840 0.118 0.000 0.835 235 L CB 1.350 43.483 42.059 0.123 0.000 1.215 235 L HN 0.424 nan 8.230 nan 0.000 0.425 236 P HA 0.000 nan 4.420 nan 0.000 0.216 236 P CA 0.000 63.136 63.100 0.060 0.000 0.800 236 P CB 0.000 31.732 31.700 0.053 0.000 0.726