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 1mp5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTRKGIILA GGSGTRLYPV TMAVSQQLLP IYDKPMIYYP LSTLMLAGIR DATA SEQUENCE DILIISTPQD TPRFQQLLGD GSQWGLNLQY KVQPSPDGLA QAFIIGEEFI DATA SEQUENCE GHDDCALVLG DNIFYGHDLP KLMEAAVNKE SGATVFAYHV NDPERYGVVE DATA SEQUENCE FDQAGTAVSL EEKPLQPKSN YAVTGLFFYD NSVVEMAKNL KPSARGELEI DATA SEQUENCE TDINRIYMEQ GRLSVAMMGR GYAWLDTGTH QSLIEASNFI ATIEERQGLK DATA SEQUENCE VSCPEEIAFR KNFINAQQVI ELAGPLSKND YGKYLLKMV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 K N 1.080 121.507 120.400 0.045 0.000 2.172 2 K HA 0.530 4.851 4.320 0.001 0.000 0.276 2 K C -0.729 175.918 176.600 0.079 0.000 1.013 2 K CA -0.732 55.592 56.287 0.061 0.000 0.913 2 K CB 1.531 34.063 32.500 0.053 0.000 1.055 2 K HN 0.689 nan 8.250 nan 0.000 0.461 3 T N 3.795 118.424 114.554 0.126 0.000 2.784 3 T HA 0.071 4.421 4.350 0.001 0.000 0.291 3 T C 0.879 175.643 174.700 0.107 0.000 0.942 3 T CA -0.136 62.049 62.100 0.142 0.000 1.161 3 T CB 0.311 69.338 68.868 0.264 0.000 0.885 3 T HN 0.302 nan 8.240 nan 0.000 0.534 4 R N 1.971 122.502 120.500 0.053 0.000 2.476 4 R HA 0.240 4.581 4.340 0.001 0.000 0.276 4 R C 0.193 176.501 176.300 0.014 0.000 0.941 4 R CA 0.050 56.167 56.100 0.028 0.000 1.088 4 R CB 0.537 30.839 30.300 0.005 0.000 1.216 4 R HN 0.526 nan 8.270 nan 0.000 0.533 5 K N -0.158 120.249 120.400 0.010 0.000 2.328 5 K HA 0.684 5.004 4.320 0.001 0.000 0.246 5 K C -0.334 176.314 176.600 0.081 0.000 0.955 5 K CA -0.715 55.599 56.287 0.045 0.000 0.817 5 K CB 2.623 35.028 32.500 -0.158 0.000 1.208 5 K HN 0.053 nan 8.250 nan 0.000 0.432 6 G N 1.563 110.472 108.800 0.182 0.000 2.742 6 G HA2 0.570 4.530 3.960 0.001 0.000 0.296 6 G HA3 0.570 4.530 3.960 0.001 0.000 0.296 6 G C -1.443 173.474 174.900 0.029 0.000 1.436 6 G CA -0.610 44.514 45.100 0.041 0.000 0.928 6 G HN 0.430 nan 8.290 nan 0.000 0.520 7 I N 1.454 121.992 120.570 -0.053 0.000 2.433 7 I HA 0.419 4.590 4.170 0.001 0.000 0.292 7 I C -0.313 175.707 176.117 -0.161 0.000 1.001 7 I CA -0.752 60.456 61.300 -0.153 0.000 1.119 7 I CB 2.165 40.051 38.000 -0.189 0.000 1.289 7 I HN 0.235 nan 8.210 nan 0.000 0.438 8 I N 7.105 127.565 120.570 -0.184 0.000 2.347 8 I HA 0.182 4.353 4.170 0.001 0.000 0.283 8 I C -0.516 175.503 176.117 -0.163 0.000 1.058 8 I CA -0.750 60.468 61.300 -0.137 0.000 1.202 8 I CB 1.196 39.117 38.000 -0.131 0.000 1.386 8 I HN 0.328 nan 8.210 nan 0.000 0.475 9 L N 6.904 128.058 121.223 -0.116 0.000 2.433 9 L HA 0.325 4.665 4.340 0.001 0.000 0.275 9 L C 0.609 177.426 176.870 -0.088 0.000 1.128 9 L CA 0.461 55.233 54.840 -0.113 0.000 0.875 9 L CB 0.729 42.743 42.059 -0.075 0.000 1.171 9 L HN 0.672 nan 8.230 nan 0.000 0.463 10 A N 4.501 127.231 122.820 -0.150 0.000 3.129 10 A HA 0.695 5.015 4.320 0.001 0.000 0.282 10 A C 0.435 177.993 177.584 -0.043 0.000 0.948 10 A CA 0.087 52.041 52.037 -0.138 0.000 1.027 10 A CB -0.333 18.414 19.000 -0.422 0.000 1.123 10 A HN 0.796 nan 8.150 nan 0.000 0.485 11 G N -0.320 108.481 108.800 0.002 0.000 2.849 11 G HA2 0.711 4.671 3.960 0.001 0.000 0.174 11 G HA3 0.711 4.671 3.960 0.001 0.000 0.174 11 G C 0.611 175.551 174.900 0.066 0.000 1.370 11 G CA -0.253 44.874 45.100 0.044 0.000 1.040 11 G HN 1.857 nan 8.290 nan 0.000 0.582 12 G N -1.942 106.889 108.800 0.051 0.000 2.721 12 G HA2 0.193 4.154 3.960 0.001 0.000 0.686 12 G HA3 0.193 4.154 3.960 0.001 0.000 0.686 12 G C 0.846 175.775 174.900 0.048 0.000 1.236 12 G CA 0.689 45.814 45.100 0.041 0.000 0.786 12 G HN 1.731 nan 8.290 nan 0.000 0.616 13 S N 0.394 116.105 115.700 0.018 0.000 2.489 13 S HA 0.326 4.796 4.470 0.001 0.000 0.228 13 S C 2.551 177.156 174.600 0.007 0.000 0.995 13 S CA 1.437 59.647 58.200 0.017 0.000 0.934 13 S CB 0.039 63.222 63.200 -0.029 0.000 0.771 13 S HN 2.880 nan 8.310 nan 0.000 0.522 14 G N 1.523 110.311 108.800 -0.020 0.000 2.196 14 G HA2 -0.410 3.550 3.960 0.001 0.000 0.268 14 G HA3 -0.410 3.550 3.960 0.001 0.000 0.268 14 G C 1.056 175.858 174.900 -0.163 0.000 0.975 14 G CA 1.308 46.398 45.100 -0.016 0.000 0.648 14 G HN 1.139 nan 8.290 nan 0.000 0.538 15 T N -1.030 113.266 114.554 -0.430 0.000 2.836 15 T HA -0.231 4.119 4.350 0.001 0.000 0.268 15 T C 2.206 176.588 174.700 -0.529 0.000 1.080 15 T CA 1.935 63.444 62.100 -0.985 0.000 1.128 15 T CB -0.310 68.117 68.868 -0.734 0.000 0.839 15 T HN 0.623 nan 8.240 nan 0.000 0.507 16 R N 1.213 121.551 120.500 -0.269 0.000 2.120 16 R HA 0.171 4.512 4.340 0.001 0.000 0.234 16 R C 1.693 177.881 176.300 -0.186 0.000 1.123 16 R CA 0.944 56.930 56.100 -0.190 0.000 0.975 16 R CB -0.736 29.483 30.300 -0.135 0.000 0.866 16 R HN 0.406 nan 8.270 nan 0.000 0.446 17 L N -0.114 121.060 121.223 -0.081 0.000 2.791 17 L HA 0.216 4.556 4.340 0.001 0.000 0.239 17 L C -0.101 176.999 176.870 0.383 0.000 1.203 17 L CA -0.521 54.345 54.840 0.044 0.000 1.002 17 L CB -0.317 41.833 42.059 0.152 0.000 1.295 17 L HN -0.095 nan 8.230 nan 0.000 0.504 18 Y N 3.187 123.540 120.300 0.088 0.000 2.597 18 Y HA 0.030 4.580 4.550 0.001 0.000 0.336 18 Y C -0.662 175.352 175.900 0.189 0.000 1.216 18 Y CA -1.889 56.277 58.100 0.110 0.000 1.463 18 Y CB -0.005 38.485 38.460 0.051 0.000 1.303 18 Y HN -0.275 nan 8.280 nan 0.000 0.576 19 P HA 0.009 nan 4.420 nan 0.000 0.262 19 P C 1.072 178.378 177.300 0.011 0.000 1.304 19 P CA 0.447 63.541 63.100 -0.010 0.000 0.859 19 P CB 0.060 31.700 31.700 -0.100 0.000 1.310 20 V N -0.563 119.417 119.914 0.109 0.000 2.720 20 V HA -0.136 3.984 4.120 0.001 0.000 0.256 20 V C 1.876 178.018 176.094 0.078 0.000 1.082 20 V CA 2.556 64.889 62.300 0.055 0.000 1.101 20 V CB -2.182 29.666 31.823 0.042 0.000 0.693 20 V HN 0.254 nan 8.190 nan 0.000 0.479 21 T N -4.823 109.835 114.554 0.173 0.000 3.086 21 T HA 0.184 4.534 4.350 0.001 0.000 0.250 21 T C 1.700 176.486 174.700 0.143 0.000 1.074 21 T CA 0.369 62.580 62.100 0.185 0.000 0.988 21 T CB 0.126 69.156 68.868 0.271 0.000 0.988 21 T HN 0.236 nan 8.240 nan 0.000 0.530 22 M N 2.120 121.678 119.600 -0.069 0.000 2.106 22 M HA 0.108 4.588 4.480 0.001 0.000 0.259 22 M C 2.091 178.332 176.300 -0.099 0.000 1.068 22 M CA 1.715 56.846 55.300 -0.281 0.000 1.100 22 M CB -1.024 31.300 32.600 -0.459 0.000 1.351 22 M HN 0.546 nan 8.290 nan 0.000 0.404 23 A N -1.094 121.685 122.820 -0.068 0.000 2.538 23 A HA 0.461 4.781 4.320 0.001 0.000 0.269 23 A C 0.038 177.602 177.584 -0.033 0.000 1.231 23 A CA -0.279 51.730 52.037 -0.048 0.000 0.948 23 A CB 0.465 19.428 19.000 -0.060 0.000 1.110 23 A HN 0.168 nan 8.150 nan 0.000 0.529 24 V N 0.361 120.269 119.914 -0.010 0.000 2.808 24 V HA 0.345 4.466 4.120 0.001 0.000 0.308 24 V C -0.198 175.906 176.094 0.017 0.000 1.099 24 V CA -0.757 61.532 62.300 -0.018 0.000 0.920 24 V CB 2.091 33.901 31.823 -0.021 0.000 1.014 24 V HN 0.255 nan 8.190 nan 0.000 0.425 25 S N 2.387 118.075 115.700 -0.019 0.000 2.528 25 S HA 0.105 4.576 4.470 0.001 0.000 0.277 25 S C 1.020 175.666 174.600 0.077 0.000 1.297 25 S CA -0.175 58.051 58.200 0.043 0.000 1.052 25 S CB 1.263 64.458 63.200 -0.007 0.000 0.917 25 S HN 0.880 nan 8.310 nan 0.000 0.492 26 Q N 2.469 122.345 119.800 0.127 0.000 2.096 26 Q HA -0.298 4.042 4.340 0.001 0.000 0.208 26 Q C 1.253 177.342 176.000 0.148 0.000 0.993 26 Q CA 1.883 57.760 55.803 0.123 0.000 0.862 26 Q CB -0.153 28.654 28.738 0.115 0.000 0.915 26 Q HN 0.700 nan 8.270 nan 0.000 0.416 27 Q N -0.117 119.832 119.800 0.247 0.000 2.500 27 Q HA 0.006 4.346 4.340 0.001 0.000 0.213 27 Q C 1.505 177.680 176.000 0.290 0.000 0.974 27 Q CA 0.730 56.731 55.803 0.331 0.000 0.918 27 Q CB 0.153 29.186 28.738 0.491 0.000 0.980 27 Q HN 0.431 nan 8.270 nan 0.000 0.505 28 L N -0.647 120.638 121.223 0.103 0.000 2.554 28 L HA 0.154 4.494 4.340 0.001 0.000 0.225 28 L C 0.255 177.119 176.870 -0.010 0.000 1.104 28 L CA -0.232 54.589 54.840 -0.031 0.000 0.866 28 L CB 0.131 42.059 42.059 -0.218 0.000 1.047 28 L HN 0.177 nan 8.230 nan 0.000 0.468 29 L N 1.814 123.054 121.223 0.028 0.000 2.499 29 L HA 0.082 4.422 4.340 0.001 0.000 0.281 29 L C -1.908 174.974 176.870 0.019 0.000 1.234 29 L CA -1.315 53.535 54.840 0.017 0.000 0.839 29 L CB -0.130 41.952 42.059 0.038 0.000 1.104 29 L HN -0.127 nan 8.230 nan 0.000 0.500 30 P HA 0.186 nan 4.420 nan 0.000 0.282 30 P C -0.892 176.435 177.300 0.044 0.000 1.249 30 P CA -0.281 62.821 63.100 0.004 0.000 0.806 30 P CB 1.519 33.197 31.700 -0.037 0.000 0.984 31 I N 5.238 125.870 120.570 0.103 0.000 2.621 31 I HA 0.107 4.278 4.170 0.001 0.000 0.276 31 I C 0.737 176.999 176.117 0.243 0.000 1.118 31 I CA -0.323 61.034 61.300 0.094 0.000 1.159 31 I CB -0.816 37.113 38.000 -0.119 0.000 1.357 31 I HN 0.571 nan 8.210 nan 0.000 0.513 32 Y N 4.873 125.198 120.300 0.043 0.000 2.819 32 Y HA -0.436 4.115 4.550 0.001 0.000 0.471 32 Y C 0.865 176.794 175.900 0.048 0.000 1.159 32 Y CA 2.216 60.343 58.100 0.044 0.000 2.693 32 Y CB -0.916 37.578 38.460 0.056 0.000 1.165 32 Y HN 0.596 nan 8.280 nan 0.000 0.615 33 D N 2.064 122.159 120.400 -0.509 0.000 2.431 33 D HA 0.228 4.868 4.640 0.001 0.000 0.213 33 D C 0.072 176.247 176.300 -0.208 0.000 1.130 33 D CA 0.628 54.312 54.000 -0.527 0.000 0.834 33 D CB 0.177 40.590 40.800 -0.646 0.000 0.985 33 D HN 0.739 nan 8.370 nan 0.000 0.504 34 K N -1.154 119.186 120.400 -0.100 0.000 2.575 34 K HA 0.531 4.852 4.320 0.001 0.000 0.279 34 K C -3.501 173.011 176.600 -0.147 0.000 0.969 34 K CA -1.779 54.370 56.287 -0.230 0.000 0.868 34 K CB 1.356 33.791 32.500 -0.109 0.000 1.457 34 K HN -0.360 nan 8.250 nan 0.000 0.426 35 P HA 0.001 nan 4.420 nan 0.000 0.268 35 P C 0.715 178.109 177.300 0.156 0.000 1.205 35 P CA -0.320 62.668 63.100 -0.186 0.000 0.771 35 P CB 0.521 32.006 31.700 -0.359 0.000 0.858 36 M N 3.310 123.057 119.600 0.245 0.000 2.110 36 M HA -0.240 4.241 4.480 0.001 0.000 0.257 36 M C 1.712 178.316 176.300 0.507 0.000 1.071 36 M CA 2.158 57.684 55.300 0.376 0.000 1.096 36 M CB -0.621 32.100 32.600 0.202 0.000 1.300 36 M HN 0.276 nan 8.290 nan 0.000 0.411 37 I N 0.171 120.990 120.570 0.415 0.000 2.479 37 I HA -0.321 3.849 4.170 0.001 0.000 0.258 37 I C 1.610 178.006 176.117 0.466 0.000 1.165 37 I CA 1.556 63.114 61.300 0.430 0.000 1.422 37 I CB -0.469 37.838 38.000 0.512 0.000 1.087 37 I HN 0.364 nan 8.210 nan 0.000 0.441 38 Y N -0.747 119.681 120.300 0.213 0.000 2.497 38 Y HA -0.210 4.340 4.550 0.001 0.000 0.292 38 Y C 1.995 177.836 175.900 -0.099 0.000 1.137 38 Y CA 1.025 59.145 58.100 0.034 0.000 1.285 38 Y CB -0.914 37.489 38.460 -0.095 0.000 0.991 38 Y HN 0.281 nan 8.280 nan 0.000 0.556 39 Y N 0.081 120.550 120.300 0.283 0.000 2.153 39 Y HA -0.073 4.477 4.550 0.001 0.000 0.289 39 Y C 0.032 176.047 175.900 0.191 0.000 1.119 39 Y CA 0.935 59.167 58.100 0.220 0.000 1.116 39 Y CB -1.998 36.590 38.460 0.213 0.000 1.004 39 Y HN -0.011 nan 8.280 nan 0.000 0.501 40 P HA -0.179 nan 4.420 nan 0.000 0.216 40 P C 1.789 179.154 177.300 0.109 0.000 1.150 40 P CA 1.320 64.553 63.100 0.223 0.000 0.837 40 P CB 0.061 31.887 31.700 0.210 0.000 0.786 41 L N 0.282 121.577 121.223 0.120 0.000 2.093 41 L HA -0.063 4.278 4.340 0.001 0.000 0.208 41 L C 2.388 179.277 176.870 0.031 0.000 1.085 41 L CA 1.936 56.820 54.840 0.072 0.000 0.755 41 L CB -1.454 40.673 42.059 0.114 0.000 0.904 41 L HN -0.143 nan 8.230 nan 0.000 0.435 42 S N -1.288 114.419 115.700 0.012 0.000 2.402 42 S HA -0.144 4.326 4.470 0.001 0.000 0.229 42 S C 1.755 176.355 174.600 -0.000 0.000 1.021 42 S CA 1.439 59.620 58.200 -0.033 0.000 0.974 42 S CB -0.405 62.754 63.200 -0.069 0.000 0.800 42 S HN 0.585 nan 8.310 nan 0.000 0.484 43 T N 3.071 117.638 114.554 0.021 0.000 2.674 43 T HA 0.001 4.351 4.350 0.001 0.000 0.265 43 T C 1.772 176.447 174.700 -0.041 0.000 1.039 43 T CA 1.016 63.093 62.100 -0.039 0.000 1.150 43 T CB -0.490 68.298 68.868 -0.133 0.000 0.864 43 T HN 0.244 nan 8.240 nan 0.000 0.427 44 L N 0.294 121.497 121.223 -0.033 0.000 2.012 44 L HA -0.141 4.200 4.340 0.001 0.000 0.210 44 L C 2.766 179.673 176.870 0.061 0.000 1.073 44 L CA 1.518 56.351 54.840 -0.012 0.000 0.748 44 L CB -0.567 41.472 42.059 -0.032 0.000 0.891 44 L HN 0.314 nan 8.230 nan 0.000 0.431 45 M N -0.695 118.956 119.600 0.085 0.000 2.149 45 M HA -0.256 4.224 4.480 0.001 0.000 0.261 45 M C 2.182 178.575 176.300 0.155 0.000 1.064 45 M CA 1.748 57.164 55.300 0.193 0.000 1.102 45 M CB -0.418 32.293 32.600 0.185 0.000 1.369 45 M HN 0.235 nan 8.290 nan 0.000 0.408 46 L N -0.488 120.765 121.223 0.049 0.000 2.376 46 L HA -0.054 4.287 4.340 0.001 0.000 0.219 46 L C 2.281 179.174 176.870 0.039 0.000 1.133 46 L CA 0.352 55.195 54.840 0.004 0.000 0.816 46 L CB -0.525 41.508 42.059 -0.044 0.000 0.933 46 L HN 0.248 nan 8.230 nan 0.000 0.449 47 A N -0.681 122.193 122.820 0.091 0.000 2.307 47 A HA 0.390 4.710 4.320 0.001 0.000 0.218 47 A C 1.799 179.479 177.584 0.160 0.000 1.228 47 A CA 0.622 52.745 52.037 0.142 0.000 0.857 47 A CB -0.382 18.795 19.000 0.296 0.000 0.897 47 A HN 0.477 nan 8.150 nan 0.000 0.495 48 G N -0.384 108.519 108.800 0.172 0.000 2.267 48 G HA2 -0.258 3.702 3.960 0.001 0.000 0.257 48 G HA3 -0.258 3.702 3.960 0.001 0.000 0.257 48 G C 0.298 175.287 174.900 0.149 0.000 0.998 48 G CA 0.237 45.459 45.100 0.203 0.000 0.620 48 G HN 0.508 nan 8.290 nan 0.000 0.529 49 I N 1.269 121.912 120.570 0.122 0.000 2.668 49 I HA 0.145 4.316 4.170 0.001 0.000 0.285 49 I C 1.709 177.825 176.117 -0.002 0.000 1.168 49 I CA 0.324 61.657 61.300 0.055 0.000 1.424 49 I CB 0.628 38.653 38.000 0.043 0.000 1.377 49 I HN 0.158 nan 8.210 nan 0.000 0.560 50 R N 2.808 123.260 120.500 -0.079 0.000 2.369 50 R HA 0.095 4.436 4.340 0.001 0.000 0.210 50 R C -0.249 176.012 176.300 -0.065 0.000 0.881 50 R CA -0.110 55.892 56.100 -0.164 0.000 1.031 50 R CB 0.338 30.413 30.300 -0.376 0.000 1.184 50 R HN 0.561 nan 8.270 nan 0.000 0.581 51 D N 1.272 121.673 120.400 0.002 0.000 2.373 51 D HA 0.346 4.986 4.640 0.001 0.000 0.227 51 D C -0.743 175.671 176.300 0.189 0.000 1.091 51 D CA -0.152 53.904 54.000 0.093 0.000 0.840 51 D CB 0.506 41.371 40.800 0.107 0.000 1.060 51 D HN -0.001 nan 8.370 nan 0.000 0.502 52 I N 3.005 123.602 120.570 0.046 0.000 2.647 52 I HA 0.358 4.529 4.170 0.001 0.000 0.295 52 I C -1.000 174.803 176.117 -0.523 0.000 1.078 52 I CA -1.397 59.829 61.300 -0.124 0.000 1.048 52 I CB 2.191 40.113 38.000 -0.130 0.000 1.239 52 I HN 0.260 nan 8.210 nan 0.000 0.421 53 L N 6.645 127.369 121.223 -0.831 0.000 2.313 53 L HA 0.609 4.949 4.340 0.001 0.000 0.283 53 L C -1.085 175.425 176.870 -0.601 0.000 1.013 53 L CA -0.020 54.243 54.840 -0.962 0.000 0.816 53 L CB 1.241 42.448 42.059 -1.420 0.000 1.236 53 L HN 0.442 nan 8.230 nan 0.000 0.419 54 I N 6.740 126.940 120.570 -0.617 0.000 2.330 54 I HA 0.331 4.502 4.170 0.001 0.000 0.286 54 I C -0.468 175.467 176.117 -0.303 0.000 1.025 54 I CA -0.280 60.739 61.300 -0.468 0.000 1.197 54 I CB 0.969 38.642 38.000 -0.545 0.000 1.358 54 I HN 0.537 nan 8.210 nan 0.000 0.467 55 I N 5.636 126.052 120.570 -0.256 0.000 2.315 55 I HA 0.302 4.473 4.170 0.001 0.000 0.291 55 I C 0.376 176.400 176.117 -0.154 0.000 1.006 55 I CA 0.238 61.439 61.300 -0.164 0.000 1.265 55 I CB 1.524 39.432 38.000 -0.153 0.000 1.387 55 I HN 0.524 nan 8.210 nan 0.000 0.475 56 S N 3.583 119.237 115.700 -0.076 0.000 2.806 56 S HA 0.554 5.024 4.470 0.001 0.000 0.306 56 S C -0.217 174.410 174.600 0.046 0.000 1.167 56 S CA -0.516 57.669 58.200 -0.025 0.000 0.847 56 S CB 1.699 64.913 63.200 0.024 0.000 1.216 56 S HN 0.708 nan 8.310 nan 0.000 0.532 57 T N 0.676 115.285 114.554 0.091 0.000 2.860 57 T HA 0.369 4.719 4.350 0.001 0.000 0.299 57 T C -2.049 172.700 174.700 0.081 0.000 1.045 57 T CA -0.863 61.283 62.100 0.078 0.000 1.071 57 T CB 0.442 69.363 68.868 0.088 0.000 0.985 57 T HN 0.329 nan 8.240 nan 0.000 0.537 58 P HA -0.142 nan 4.420 nan 0.000 0.216 58 P C 1.477 178.807 177.300 0.050 0.000 1.153 58 P CA 1.292 64.420 63.100 0.047 0.000 0.858 58 P CB 0.025 31.745 31.700 0.034 0.000 0.789 59 Q N -0.974 118.857 119.800 0.052 0.000 2.123 59 Q HA -0.094 4.247 4.340 0.001 0.000 0.199 59 Q C 1.801 177.834 176.000 0.056 0.000 0.966 59 Q CA 1.314 57.142 55.803 0.042 0.000 0.845 59 Q CB -0.967 27.793 28.738 0.037 0.000 0.907 59 Q HN 0.319 nan 8.270 nan 0.000 0.439 60 D N -0.170 120.292 120.400 0.103 0.000 2.194 60 D HA -0.053 4.587 4.640 0.001 0.000 0.204 60 D C 1.554 178.014 176.300 0.266 0.000 0.964 60 D CA 1.256 55.347 54.000 0.152 0.000 0.846 60 D CB -0.075 40.870 40.800 0.241 0.000 0.962 60 D HN 0.216 nan 8.370 nan 0.000 0.490 61 T N 1.850 116.566 114.554 0.269 0.000 2.685 61 T HA -0.153 4.197 4.350 0.001 0.000 0.268 61 T C -0.864 173.938 174.700 0.169 0.000 1.034 61 T CA 1.402 63.680 62.100 0.296 0.000 1.149 61 T CB -1.123 67.836 68.868 0.152 0.000 0.860 61 T HN 0.175 nan 8.240 nan 0.000 0.449 62 P HA -0.070 nan 4.420 nan 0.000 0.214 62 P C 1.458 178.714 177.300 -0.073 0.000 1.163 62 P CA 1.251 64.320 63.100 -0.052 0.000 0.889 62 P CB -0.050 31.627 31.700 -0.040 0.000 0.790 63 R N -1.802 118.653 120.500 -0.075 0.000 2.139 63 R HA -0.126 4.214 4.340 0.001 0.000 0.243 63 R C 2.131 178.309 176.300 -0.203 0.000 1.145 63 R CA 1.337 57.334 56.100 -0.172 0.000 0.976 63 R CB -1.093 29.052 30.300 -0.258 0.000 0.866 63 R HN 0.249 nan 8.270 nan 0.000 0.449 64 F N 0.566 120.507 119.950 -0.015 0.000 2.206 64 F HA -0.120 4.408 4.527 0.001 0.000 0.298 64 F C 2.386 178.163 175.800 -0.038 0.000 1.090 64 F CA 1.157 59.193 58.000 0.061 0.000 1.323 64 F CB -0.165 38.956 39.000 0.202 0.000 1.028 64 F HN 0.017 nan 8.300 nan 0.000 0.492 65 Q N -0.028 119.661 119.800 -0.185 0.000 2.084 65 Q HA -0.279 4.061 4.340 0.001 0.000 0.202 65 Q C 2.172 178.054 176.000 -0.197 0.000 0.978 65 Q CA 1.596 57.080 55.803 -0.532 0.000 0.844 65 Q CB -0.495 27.808 28.738 -0.725 0.000 0.898 65 Q HN 0.495 nan 8.270 nan 0.000 0.426 66 Q N 0.577 120.293 119.800 -0.140 0.000 2.234 66 Q HA -0.190 4.151 4.340 0.001 0.000 0.206 66 Q C 1.892 177.858 176.000 -0.057 0.000 0.980 66 Q CA 0.910 56.656 55.803 -0.095 0.000 0.869 66 Q CB 0.107 28.790 28.738 -0.091 0.000 0.912 66 Q HN 0.331 nan 8.270 nan 0.000 0.436 67 L N -0.714 120.497 121.223 -0.020 0.000 2.200 67 L HA 0.060 4.401 4.340 0.001 0.000 0.200 67 L C 1.661 178.565 176.870 0.056 0.000 1.072 67 L CA 1.286 56.149 54.840 0.038 0.000 0.787 67 L CB 0.037 42.146 42.059 0.083 0.000 0.957 67 L HN 0.211 nan 8.230 nan 0.000 0.459 68 L N -0.796 120.484 121.223 0.094 0.000 2.463 68 L HA 0.416 4.757 4.340 0.001 0.000 0.219 68 L C 1.417 178.245 176.870 -0.070 0.000 1.088 68 L CA 0.249 55.092 54.840 0.004 0.000 0.849 68 L CB -0.770 41.396 42.059 0.178 0.000 1.012 68 L HN 0.469 nan 8.230 nan 0.000 0.468 69 G N 1.980 110.776 108.800 -0.008 0.000 2.575 69 G HA2 -0.372 3.589 3.960 0.001 0.000 0.267 69 G HA3 -0.372 3.589 3.960 0.001 0.000 0.267 69 G C 0.395 175.341 174.900 0.076 0.000 1.264 69 G CA 0.279 45.359 45.100 -0.032 0.000 0.935 69 G HN 0.481 nan 8.290 nan 0.000 0.568 70 D N 1.203 121.617 120.400 0.023 0.000 2.363 70 D HA 0.268 4.908 4.640 0.001 0.000 0.226 70 D C 1.871 178.165 176.300 -0.010 0.000 1.020 70 D CA 1.235 55.269 54.000 0.057 0.000 0.892 70 D CB -0.651 40.164 40.800 0.025 0.000 0.900 70 D HN 2.267 nan 8.370 nan 0.000 0.531 71 G N 0.828 109.570 108.800 -0.097 0.000 2.196 71 G HA2 -0.418 3.542 3.960 0.001 0.000 0.268 71 G HA3 -0.418 3.542 3.960 0.001 0.000 0.268 71 G C 1.205 176.031 174.900 -0.122 0.000 0.975 71 G CA 1.177 46.167 45.100 -0.184 0.000 0.648 71 G HN 0.638 nan 8.290 nan 0.000 0.538 72 S N 0.422 116.073 115.700 -0.083 0.000 2.442 72 S HA -0.190 4.280 4.470 0.001 0.000 0.236 72 S C 2.144 176.731 174.600 -0.021 0.000 1.007 72 S CA 1.702 59.884 58.200 -0.030 0.000 0.965 72 S CB -0.260 62.928 63.200 -0.020 0.000 0.773 72 S HN 0.929 nan 8.310 nan 0.000 0.504 73 Q N -0.035 119.687 119.800 -0.130 0.000 2.364 73 Q HA -0.099 4.241 4.340 0.001 0.000 0.209 73 Q C 0.527 176.593 176.000 0.109 0.000 0.977 73 Q CA 0.903 56.644 55.803 -0.105 0.000 0.885 73 Q CB -0.521 28.043 28.738 -0.290 0.000 0.941 73 Q HN 0.833 nan 8.270 nan 0.000 0.464 74 W N 0.087 121.428 121.300 0.069 0.000 2.818 74 W HA 0.513 5.173 4.660 0.001 0.000 0.403 74 W C 0.768 177.377 176.519 0.150 0.000 0.991 74 W CA -0.370 57.039 57.345 0.107 0.000 1.925 74 W CB 0.033 29.541 29.460 0.080 0.000 1.166 74 W HN 0.381 nan 8.180 nan 0.000 0.605 75 G N 1.032 109.992 108.800 0.266 0.000 2.162 75 G HA2 -0.308 3.653 3.960 0.001 0.000 0.260 75 G HA3 -0.308 3.653 3.960 0.001 0.000 0.260 75 G C 0.100 174.999 174.900 -0.002 0.000 0.976 75 G CA 0.359 45.545 45.100 0.143 0.000 0.655 75 G HN 0.187 nan 8.290 nan 0.000 0.533 76 L N -0.443 120.818 121.223 0.064 0.000 2.400 76 L HA 0.577 4.918 4.340 0.001 0.000 0.264 76 L C 0.548 177.411 176.870 -0.012 0.000 1.061 76 L CA -1.093 53.749 54.840 0.004 0.000 0.799 76 L CB 1.100 43.220 42.059 0.103 0.000 1.240 76 L HN 0.091 nan 8.230 nan 0.000 0.461 77 N N 1.776 120.462 118.700 -0.023 0.000 2.776 77 N HA 0.323 5.064 4.740 0.001 0.000 0.245 77 N C -1.386 174.098 175.510 -0.043 0.000 1.121 77 N CA -0.291 52.751 53.050 -0.013 0.000 0.852 77 N CB 0.710 39.203 38.487 0.009 0.000 1.142 77 N HN 0.488 nan 8.380 nan 0.000 0.514 78 L N 2.536 123.717 121.223 -0.069 0.000 2.313 78 L HA 0.297 4.637 4.340 0.001 0.000 0.282 78 L C 0.404 177.136 176.870 -0.229 0.000 1.092 78 L CA -0.130 54.590 54.840 -0.200 0.000 0.831 78 L CB 0.984 42.939 42.059 -0.173 0.000 1.159 78 L HN 0.272 nan 8.230 nan 0.000 0.442 79 Q N 2.750 122.294 119.800 -0.427 0.000 2.377 79 Q HA 0.538 4.879 4.340 0.001 0.000 0.271 79 Q C -1.705 173.974 176.000 -0.535 0.000 1.077 79 Q CA -0.783 54.843 55.803 -0.295 0.000 0.820 79 Q CB 2.751 31.342 28.738 -0.245 0.000 1.347 79 Q HN 0.343 nan 8.270 nan 0.000 0.444 80 Y N 0.292 120.507 120.300 -0.143 0.000 2.409 80 Y HA 0.574 5.124 4.550 0.001 0.000 0.343 80 Y C -0.182 175.653 175.900 -0.109 0.000 0.973 80 Y CA -0.930 57.092 58.100 -0.130 0.000 1.064 80 Y CB 1.752 40.172 38.460 -0.066 0.000 1.207 80 Y HN 0.384 nan 8.280 nan 0.000 0.452 81 K N 0.595 120.999 120.400 0.008 0.000 2.444 81 K HA 0.815 5.135 4.320 0.001 0.000 0.252 81 K C -1.653 174.953 176.600 0.008 0.000 0.993 81 K CA -0.828 55.456 56.287 -0.004 0.000 0.847 81 K CB 2.187 34.656 32.500 -0.052 0.000 1.340 81 K HN 0.452 nan 8.250 nan 0.000 0.446 82 V N 2.016 121.937 119.914 0.012 0.000 2.667 82 V HA 0.459 4.580 4.120 0.001 0.000 0.308 82 V C -0.834 175.263 176.094 0.005 0.000 1.048 82 V CA -0.566 61.744 62.300 0.016 0.000 0.928 82 V CB 1.780 33.619 31.823 0.027 0.000 1.004 82 V HN 0.720 nan 8.190 nan 0.000 0.444 83 Q N 5.046 124.851 119.800 0.007 0.000 2.674 83 Q HA 0.333 4.673 4.340 0.001 0.000 0.249 83 Q C -2.109 173.900 176.000 0.015 0.000 1.011 83 Q CA -1.607 54.198 55.803 0.004 0.000 0.734 83 Q CB 1.854 30.587 28.738 -0.009 0.000 1.201 83 Q HN 0.465 nan 8.270 nan 0.000 0.498 84 P HA -0.207 nan 4.420 nan 0.000 0.219 84 P C -0.491 176.821 177.300 0.020 0.000 1.153 84 P CA 1.431 64.542 63.100 0.019 0.000 0.865 84 P CB 0.250 31.960 31.700 0.017 0.000 0.788 85 S N -4.630 111.080 115.700 0.017 0.000 2.550 85 S HA 0.437 4.908 4.470 0.001 0.000 0.270 85 S C -3.023 171.586 174.600 0.014 0.000 1.145 85 S CA -1.694 56.516 58.200 0.017 0.000 0.852 85 S CB 1.724 64.933 63.200 0.015 0.000 1.119 85 S HN -0.143 nan 8.310 nan 0.000 0.465 86 P HA 0.251 nan 4.420 nan 0.000 0.226 86 P C -0.518 176.791 177.300 0.015 0.000 1.783 86 P CA -0.098 63.010 63.100 0.013 0.000 0.980 86 P CB -0.417 31.292 31.700 0.015 0.000 1.967 87 D N 0.814 121.223 120.400 0.015 0.000 2.390 87 D HA 0.119 4.760 4.640 0.001 0.000 0.235 87 D C 1.361 177.675 176.300 0.023 0.000 1.040 87 D CA 0.995 55.005 54.000 0.018 0.000 0.923 87 D CB 0.066 40.877 40.800 0.019 0.000 0.886 87 D HN 0.430 nan 8.370 nan 0.000 0.532 88 G N -0.440 108.373 108.800 0.023 0.000 2.406 88 G HA2 -0.126 3.834 3.960 0.001 0.000 0.680 88 G HA3 -0.126 3.834 3.960 0.001 0.000 0.680 88 G C 0.157 175.071 174.900 0.022 0.000 1.338 88 G CA -0.864 44.255 45.100 0.031 0.000 0.941 88 G HN 0.008 nan 8.290 nan 0.000 0.633 89 L N 1.435 122.674 121.223 0.028 0.000 1.970 89 L HA 0.064 4.405 4.340 0.001 0.000 0.212 89 L C 3.556 180.429 176.870 0.005 0.000 1.071 89 L CA 3.608 58.445 54.840 -0.005 0.000 0.751 89 L CB -1.216 40.839 42.059 -0.007 0.000 0.889 89 L HN 1.420 nan 8.230 nan 0.000 0.432 90 A N -1.228 121.660 122.820 0.114 0.000 2.009 90 A HA -0.377 3.944 4.320 0.001 0.000 0.222 90 A C 2.310 180.039 177.584 0.241 0.000 1.175 90 A CA 2.226 54.427 52.037 0.273 0.000 0.651 90 A CB -0.794 18.312 19.000 0.177 0.000 0.815 90 A HN 0.611 nan 8.150 nan 0.000 0.459 91 Q N -0.823 119.029 119.800 0.087 0.000 2.170 91 Q HA -0.099 4.242 4.340 0.001 0.000 0.203 91 Q C 2.145 178.137 176.000 -0.013 0.000 0.976 91 Q CA 1.323 57.157 55.803 0.052 0.000 0.858 91 Q CB -0.410 28.340 28.738 0.021 0.000 0.907 91 Q HN 0.676 nan 8.270 nan 0.000 0.433 92 A N 0.221 122.944 122.820 -0.162 0.000 1.971 92 A HA -0.227 4.093 4.320 0.001 0.000 0.222 92 A C 1.605 178.998 177.584 -0.318 0.000 1.182 92 A CA 1.719 53.553 52.037 -0.338 0.000 0.649 92 A CB -0.997 17.642 19.000 -0.602 0.000 0.818 92 A HN 0.548 nan 8.150 nan 0.000 0.458 93 F N -0.653 119.328 119.950 0.051 0.000 2.367 93 F HA 0.094 4.621 4.527 0.001 0.000 0.298 93 F C 2.023 177.854 175.800 0.051 0.000 1.094 93 F CA 0.670 58.711 58.000 0.068 0.000 1.409 93 F CB -0.266 38.782 39.000 0.081 0.000 1.064 93 F HN 0.114 nan 8.300 nan 0.000 0.528 94 I N -0.315 120.372 120.570 0.194 0.000 2.500 94 I HA -0.209 3.962 4.170 0.001 0.000 0.252 94 I C 2.178 178.341 176.117 0.078 0.000 1.142 94 I CA 0.626 61.997 61.300 0.119 0.000 1.451 94 I CB -0.236 37.816 38.000 0.088 0.000 1.093 94 I HN 0.087 nan 8.210 nan 0.000 0.430 95 I N 0.920 121.518 120.570 0.048 0.000 2.233 95 I HA -0.112 4.058 4.170 0.001 0.000 0.243 95 I C 2.390 178.533 176.117 0.044 0.000 1.093 95 I CA 1.587 62.900 61.300 0.023 0.000 1.380 95 I CB -1.614 36.375 38.000 -0.019 0.000 1.067 95 I HN 0.188 nan 8.210 nan 0.000 0.413 96 G N 0.134 108.970 108.800 0.060 0.000 3.181 96 G HA2 -0.099 3.862 3.960 0.001 0.000 0.219 96 G HA3 -0.099 3.862 3.960 0.001 0.000 0.219 96 G C 1.385 176.407 174.900 0.203 0.000 1.182 96 G CA 0.021 45.211 45.100 0.149 0.000 0.791 96 G HN 0.478 nan 8.290 nan 0.000 0.537 97 E N 0.477 120.761 120.200 0.140 0.000 2.097 97 E HA -0.218 4.133 4.350 0.001 0.000 0.196 97 E C 2.045 178.677 176.600 0.052 0.000 1.000 97 E CA 1.108 57.570 56.400 0.102 0.000 0.804 97 E CB -0.027 29.719 29.700 0.077 0.000 0.740 97 E HN 0.356 nan 8.360 nan 0.000 0.454 98 E N -0.168 120.071 120.200 0.066 0.000 2.152 98 E HA -0.144 4.206 4.350 0.001 0.000 0.192 98 E C 1.763 178.397 176.600 0.056 0.000 0.983 98 E CA 0.639 57.062 56.400 0.038 0.000 0.818 98 E CB -0.238 29.494 29.700 0.053 0.000 0.758 98 E HN 0.367 nan 8.360 nan 0.000 0.467 99 F N 0.851 120.787 119.950 -0.022 0.000 2.206 99 F HA -0.020 4.508 4.527 0.001 0.000 0.298 99 F C 2.032 177.819 175.800 -0.022 0.000 1.090 99 F CA 0.912 58.897 58.000 -0.026 0.000 1.323 99 F CB -0.220 38.761 39.000 -0.032 0.000 1.028 99 F HN -0.086 nan 8.300 nan 0.000 0.492 100 I N 0.044 120.449 120.570 -0.276 0.000 2.233 100 I HA -0.012 4.159 4.170 0.001 0.000 0.243 100 I C 2.125 178.080 176.117 -0.271 0.000 1.093 100 I CA 0.954 62.058 61.300 -0.328 0.000 1.380 100 I CB -1.251 36.734 38.000 -0.025 0.000 1.067 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 G N 1.000 109.665 108.800 -0.226 0.000 2.561 101 G HA2 -0.351 3.610 3.960 0.001 0.000 0.289 101 G HA3 -0.351 3.610 3.960 0.001 0.000 0.289 101 G C 0.163 174.854 174.900 -0.349 0.000 1.169 101 G CA 0.622 45.509 45.100 -0.355 0.000 0.980 101 G HN 0.610 nan 8.290 nan 0.000 0.550 102 H N 2.044 121.088 119.070 -0.043 0.000 2.490 102 H HA 0.454 5.010 4.556 0.001 0.000 0.285 102 H C -0.499 174.815 175.328 -0.024 0.000 1.127 102 H CA -0.047 55.986 56.048 -0.024 0.000 0.993 102 H CB 0.157 29.908 29.762 -0.018 0.000 1.653 102 H HN 0.387 nan 8.280 nan 0.000 0.557 103 D N 0.406 120.823 120.400 0.029 0.000 2.419 103 D HA 0.111 4.752 4.640 0.001 0.000 0.234 103 D C -0.415 175.903 176.300 0.029 0.000 1.014 103 D CA -0.714 53.297 54.000 0.019 0.000 0.919 103 D CB 1.838 42.618 40.800 -0.033 0.000 1.366 103 D HN 0.126 nan 8.370 nan 0.000 0.490 104 D N 0.381 120.815 120.400 0.057 0.000 2.400 104 D HA 0.132 4.772 4.640 0.001 0.000 0.238 104 D C -0.252 176.096 176.300 0.080 0.000 1.157 104 D CA 0.287 54.344 54.000 0.095 0.000 0.889 104 D CB 0.890 41.761 40.800 0.118 0.000 1.199 104 D HN 0.189 nan 8.370 nan 0.000 0.436 105 C N 1.206 120.580 119.300 0.123 0.000 2.686 105 C HA 0.726 5.186 4.460 0.001 0.000 0.318 105 C C -0.304 174.725 174.990 0.065 0.000 1.160 105 C CA -0.368 58.716 59.018 0.110 0.000 1.396 105 C CB 0.615 28.470 27.740 0.192 0.000 1.924 105 C HN 0.697 nan 8.230 nan 0.000 0.471 106 A N 3.689 126.439 122.820 -0.117 0.000 2.256 106 A HA 0.894 5.214 4.320 0.001 0.000 0.318 106 A C -1.166 176.296 177.584 -0.203 0.000 1.103 106 A CA -0.482 51.301 52.037 -0.423 0.000 0.860 106 A CB 1.032 19.412 19.000 -1.034 0.000 1.182 106 A HN 1.259 nan 8.150 nan 0.000 0.501 107 L N 0.617 121.715 121.223 -0.209 0.000 2.455 107 L HA 0.721 5.061 4.340 0.001 0.000 0.264 107 L C -1.283 175.592 176.870 0.007 0.000 0.968 107 L CA -0.298 54.513 54.840 -0.048 0.000 0.827 107 L CB 2.282 44.373 42.059 0.054 0.000 1.317 107 L HN 0.558 nan 8.230 nan 0.000 0.407 108 V N 4.192 124.105 119.914 -0.002 0.000 2.808 108 V HA 0.485 4.605 4.120 0.001 0.000 0.308 108 V C -0.170 175.991 176.094 0.113 0.000 1.099 108 V CA -0.886 61.438 62.300 0.040 0.000 0.920 108 V CB 1.703 33.499 31.823 -0.046 0.000 1.014 108 V HN 0.680 nan 8.190 nan 0.000 0.425 109 L N 2.501 123.858 121.223 0.223 0.000 2.397 109 L HA 0.378 4.719 4.340 0.001 0.000 0.271 109 L C 1.826 178.792 176.870 0.161 0.000 1.148 109 L CA 0.439 55.398 54.840 0.199 0.000 0.825 109 L CB 0.861 43.086 42.059 0.278 0.000 1.117 109 L HN 0.941 nan 8.230 nan 0.000 0.456 110 G N 1.117 109.976 108.800 0.097 0.000 2.422 110 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 110 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 110 G C 0.779 175.773 174.900 0.156 0.000 1.146 110 G CA 0.646 45.802 45.100 0.093 0.000 0.769 110 G HN 0.869 nan 8.290 nan 0.000 0.547 111 D N 0.012 120.495 120.400 0.139 0.000 2.706 111 D HA 0.051 4.691 4.640 0.001 0.000 0.236 111 D C -0.230 176.114 176.300 0.073 0.000 1.231 111 D CA -0.408 53.657 54.000 0.109 0.000 0.828 111 D CB -0.846 40.000 40.800 0.077 0.000 1.015 111 D HN 0.206 nan 8.370 nan 0.000 0.484 112 N N 0.565 119.359 118.700 0.157 0.000 2.392 112 N HA 0.370 5.110 4.740 0.001 0.000 0.283 112 N C -0.708 174.907 175.510 0.175 0.000 1.003 112 N CA -0.627 52.506 53.050 0.138 0.000 0.892 112 N CB 2.012 40.779 38.487 0.467 0.000 1.193 112 N HN 0.053 nan 8.380 nan 0.000 0.487 113 I N 3.154 123.656 120.570 -0.113 0.000 2.362 113 I HA 0.365 4.535 4.170 0.001 0.000 0.289 113 I C -0.973 175.118 176.117 -0.043 0.000 0.994 113 I CA -0.544 60.772 61.300 0.027 0.000 1.158 113 I CB 0.723 38.612 38.000 -0.184 0.000 1.315 113 I HN 0.293 nan 8.210 nan 0.000 0.451 114 F N 6.184 126.268 119.950 0.224 0.000 2.469 114 F HA 0.491 5.018 4.527 0.001 0.000 0.332 114 F C -0.449 175.510 175.800 0.265 0.000 1.103 114 F CA -0.767 57.367 58.000 0.224 0.000 0.979 114 F CB 1.429 40.511 39.000 0.137 0.000 1.137 114 F HN 0.271 nan 8.300 nan 0.000 0.463 115 Y N 0.927 121.378 120.300 0.252 0.000 2.492 115 Y HA 0.770 5.321 4.550 0.001 0.000 0.346 115 Y C -0.479 175.432 175.900 0.018 0.000 0.997 115 Y CA -1.177 57.038 58.100 0.192 0.000 1.025 115 Y CB 2.347 41.009 38.460 0.337 0.000 1.263 115 Y HN 0.763 nan 8.280 nan 0.000 0.454 116 G N 3.650 111.891 108.800 -0.932 0.000 2.146 116 G HA2 0.011 3.972 3.960 0.001 0.000 0.261 116 G HA3 0.011 3.972 3.960 0.001 0.000 0.261 116 G C -0.906 173.560 174.900 -0.723 0.000 1.745 116 G CA -0.591 43.917 45.100 -0.986 0.000 0.905 116 G HN 0.916 nan 8.290 nan 0.000 0.746 117 H N 1.238 119.956 119.070 -0.586 0.000 2.319 117 H HA -0.073 4.483 4.556 0.001 0.000 0.299 117 H C 1.971 177.160 175.328 -0.232 0.000 1.092 117 H CA 2.490 58.342 56.048 -0.326 0.000 1.302 117 H CB 0.487 30.132 29.762 -0.195 0.000 1.373 117 H HN 0.449 nan 8.280 nan 0.000 0.497 118 D N 0.060 120.368 120.400 -0.152 0.000 2.371 118 D HA -0.095 4.546 4.640 0.001 0.000 0.221 118 D C 2.238 178.549 176.300 0.019 0.000 0.986 118 D CA 0.347 54.338 54.000 -0.014 0.000 0.899 118 D CB -0.252 40.649 40.800 0.168 0.000 0.902 118 D HN 0.336 nan 8.370 nan 0.000 0.530 119 L N 1.607 122.746 121.223 -0.139 0.000 2.034 119 L HA -0.176 4.164 4.340 0.001 0.000 0.217 119 L C -0.982 175.904 176.870 0.026 0.000 1.077 119 L CA 2.285 57.139 54.840 0.023 0.000 0.769 119 L CB -1.452 40.538 42.059 -0.115 0.000 0.890 119 L HN -0.032 nan 8.230 nan 0.000 0.435 120 P HA -0.172 nan 4.420 nan 0.000 0.214 120 P C 1.503 178.787 177.300 -0.026 0.000 1.162 120 P CA 1.602 64.668 63.100 -0.056 0.000 0.874 120 P CB -0.111 31.523 31.700 -0.109 0.000 0.784 121 K N -0.626 119.759 120.400 -0.025 0.000 2.074 121 K HA -0.196 4.125 4.320 0.001 0.000 0.209 121 K C 1.952 178.558 176.600 0.011 0.000 1.048 121 K CA 1.205 57.489 56.287 -0.006 0.000 0.926 121 K CB -0.769 31.736 32.500 0.008 0.000 0.713 121 K HN -0.060 nan 8.250 nan 0.000 0.444 122 L N 1.068 122.330 121.223 0.065 0.000 1.976 122 L HA -0.139 4.201 4.340 0.001 0.000 0.209 122 L C 2.076 178.967 176.870 0.035 0.000 1.071 122 L CA 1.792 56.680 54.840 0.080 0.000 0.746 122 L CB -0.372 41.827 42.059 0.234 0.000 0.890 122 L HN 0.253 nan 8.230 nan 0.000 0.432 123 M N -0.943 118.701 119.600 0.072 0.000 2.358 123 M HA -0.216 4.264 4.480 0.001 0.000 0.264 123 M C 2.054 178.227 176.300 -0.211 0.000 1.064 123 M CA 1.462 56.711 55.300 -0.085 0.000 1.093 123 M CB -0.555 31.970 32.600 -0.126 0.000 1.401 123 M HN 0.403 nan 8.290 nan 0.000 0.440 124 E N 1.139 121.279 120.200 -0.099 0.000 2.065 124 E HA -0.261 4.090 4.350 0.001 0.000 0.201 124 E C 2.015 178.550 176.600 -0.108 0.000 1.016 124 E CA 1.832 58.184 56.400 -0.080 0.000 0.818 124 E CB -0.020 29.653 29.700 -0.044 0.000 0.749 124 E HN 0.525 nan 8.360 nan 0.000 0.453 125 A N 0.939 123.689 122.820 -0.117 0.000 1.940 125 A HA -0.140 4.180 4.320 0.001 0.000 0.219 125 A C 2.388 179.877 177.584 -0.158 0.000 1.176 125 A CA 1.969 53.936 52.037 -0.117 0.000 0.631 125 A CB -0.821 18.107 19.000 -0.120 0.000 0.814 125 A HN 0.448 nan 8.150 nan 0.000 0.446 126 A N -0.638 122.012 122.820 -0.284 0.000 1.933 126 A HA -0.013 4.307 4.320 0.001 0.000 0.218 126 A C 2.185 179.617 177.584 -0.253 0.000 1.175 126 A CA 1.866 53.662 52.037 -0.401 0.000 0.628 126 A CB -0.797 17.642 19.000 -0.935 0.000 0.814 126 A HN 0.429 nan 8.150 nan 0.000 0.444 127 V N 0.778 120.557 119.914 -0.226 0.000 2.548 127 V HA -0.151 3.970 4.120 0.001 0.000 0.249 127 V C 1.789 177.913 176.094 0.051 0.000 1.055 127 V CA 1.758 64.088 62.300 0.051 0.000 1.065 127 V CB -0.762 31.116 31.823 0.091 0.000 0.681 127 V HN 0.554 nan 8.190 nan 0.000 0.462 128 N N -0.034 118.665 118.700 -0.002 0.000 2.463 128 N HA -0.010 4.730 4.740 0.001 0.000 0.181 128 N C 0.911 176.429 175.510 0.012 0.000 1.078 128 N CA 0.166 53.221 53.050 0.008 0.000 0.902 128 N CB -0.023 38.460 38.487 -0.007 0.000 0.970 128 N HN 0.453 nan 8.380 nan 0.000 0.451 129 K N 1.729 122.134 120.400 0.009 0.000 2.453 129 K HA -0.092 4.229 4.320 0.001 0.000 0.280 129 K C 0.980 177.604 176.600 0.040 0.000 1.045 129 K CA 0.113 56.410 56.287 0.017 0.000 1.059 129 K CB 0.694 33.204 32.500 0.017 0.000 0.901 129 K HN -0.113 nan 8.250 nan 0.000 0.475 130 E N 2.085 122.305 120.200 0.033 0.000 2.058 130 E HA -0.129 4.221 4.350 0.001 0.000 0.194 130 E C -0.136 176.496 176.600 0.053 0.000 0.997 130 E CA 1.394 57.816 56.400 0.038 0.000 0.801 130 E CB 0.226 29.942 29.700 0.026 0.000 0.746 130 E HN 0.635 nan 8.360 nan 0.000 0.450 131 S N -2.638 113.098 115.700 0.059 0.000 2.579 131 S HA 0.782 5.252 4.470 0.001 0.000 0.272 131 S C 0.185 174.848 174.600 0.104 0.000 1.141 131 S CA -0.512 57.738 58.200 0.083 0.000 0.843 131 S CB 1.812 65.053 63.200 0.068 0.000 1.122 131 S HN 0.580 nan 8.310 nan 0.000 0.468 132 G N 0.337 109.238 108.800 0.168 0.000 2.428 132 G HA2 0.489 4.449 3.960 0.001 0.000 0.202 132 G HA3 0.489 4.449 3.960 0.001 0.000 0.202 132 G C -0.457 174.451 174.900 0.012 0.000 1.247 132 G CA -0.147 45.072 45.100 0.198 0.000 1.020 132 G HN 2.134 nan 8.290 nan 0.000 0.529 133 A N -1.681 121.063 122.820 -0.128 0.000 2.556 133 A HA 0.959 5.280 4.320 0.001 0.000 0.294 133 A C -0.405 177.174 177.584 -0.008 0.000 1.091 133 A CA 0.519 52.438 52.037 -0.197 0.000 0.704 133 A CB 1.937 20.498 19.000 -0.732 0.000 1.300 133 A HN 1.743 nan 8.150 nan 0.000 0.406 134 T N 1.535 116.143 114.554 0.091 0.000 2.985 134 T HA 0.544 4.894 4.350 0.001 0.000 0.315 134 T C -0.172 174.613 174.700 0.141 0.000 1.001 134 T CA -0.314 61.812 62.100 0.043 0.000 1.016 134 T CB 0.597 69.459 68.868 -0.010 0.000 0.993 134 T HN 1.274 nan 8.240 nan 0.000 0.454 135 V N 0.294 120.243 119.914 0.058 0.000 3.096 135 V HA 0.852 4.973 4.120 0.001 0.000 0.319 135 V C -0.897 175.166 176.094 -0.051 0.000 1.082 135 V CA -1.052 61.324 62.300 0.126 0.000 1.022 135 V CB 0.978 32.894 31.823 0.155 0.000 1.103 135 V HN 0.611 nan 8.190 nan 0.000 0.455 136 F N 0.585 120.440 119.950 -0.158 0.000 2.493 136 F HA 0.820 5.347 4.527 0.001 0.000 0.329 136 F C 0.461 176.165 175.800 -0.160 0.000 1.126 136 F CA -0.467 57.444 58.000 -0.149 0.000 0.937 136 F CB 1.747 40.659 39.000 -0.146 0.000 1.146 136 F HN 0.863 nan 8.300 nan 0.000 0.442 137 A N 3.370 126.177 122.820 -0.022 0.000 2.324 137 A HA 0.749 5.070 4.320 0.001 0.000 0.330 137 A C -2.048 175.547 177.584 0.019 0.000 1.165 137 A CA -0.529 51.505 52.037 -0.006 0.000 0.813 137 A CB 0.850 19.876 19.000 0.043 0.000 1.197 137 A HN 0.687 nan 8.150 nan 0.000 0.484 138 Y N 0.916 121.160 120.300 -0.093 0.000 2.534 138 Y HA 0.316 4.866 4.550 0.001 0.000 0.345 138 Y C -0.194 175.872 175.900 0.278 0.000 1.031 138 Y CA -0.806 57.297 58.100 0.005 0.000 1.022 138 Y CB 1.487 39.867 38.460 -0.133 0.000 1.292 138 Y HN 0.798 nan 8.280 nan 0.000 0.459 139 H N 5.471 124.395 119.070 -0.243 0.000 2.944 139 H HA 0.512 5.069 4.556 0.001 0.000 0.278 139 H C -1.019 174.172 175.328 -0.229 0.000 1.083 139 H CA 0.136 56.100 56.048 -0.139 0.000 1.479 139 H CB 0.286 29.957 29.762 -0.151 0.000 1.486 139 H HN 0.534 nan 8.280 nan 0.000 0.493 140 V N 3.855 123.527 119.914 -0.403 0.000 2.588 140 V HA 0.174 4.294 4.120 0.001 0.000 0.304 140 V C 0.846 176.762 176.094 -0.296 0.000 1.042 140 V CA -1.027 61.144 62.300 -0.216 0.000 0.877 140 V CB 1.827 33.673 31.823 0.038 0.000 0.996 140 V HN 0.864 nan 8.190 nan 0.000 0.425 141 N N 2.453 121.040 118.700 -0.187 0.000 2.571 141 N HA -0.087 4.653 4.740 0.001 0.000 0.189 141 N C 0.092 175.584 175.510 -0.030 0.000 1.154 141 N CA 0.817 53.788 53.050 -0.132 0.000 0.907 141 N CB 0.031 38.480 38.487 -0.063 0.000 0.977 141 N HN 0.950 nan 8.380 nan 0.000 0.449 142 D N -0.782 119.649 120.400 0.051 0.000 2.886 142 D HA 0.275 4.915 4.640 0.001 0.000 0.355 142 D C -2.207 174.221 176.300 0.214 0.000 1.274 142 D CA -1.628 52.442 54.000 0.117 0.000 0.836 142 D CB 1.254 42.140 40.800 0.143 0.000 1.109 142 D HN -0.028 nan 8.370 nan 0.000 0.488 143 P HA -0.220 nan 4.420 nan 0.000 0.214 143 P C 1.738 179.139 177.300 0.169 0.000 1.163 143 P CA 1.646 64.858 63.100 0.188 0.000 0.889 143 P CB 0.174 31.925 31.700 0.086 0.000 0.790 144 E N 0.725 120.976 120.200 0.085 0.000 2.208 144 E HA -0.273 4.078 4.350 0.001 0.000 0.202 144 E C 1.875 178.479 176.600 0.006 0.000 1.014 144 E CA 1.537 57.963 56.400 0.044 0.000 0.819 144 E CB -0.991 28.720 29.700 0.018 0.000 0.735 144 E HN 0.297 nan 8.360 nan 0.000 0.469 145 R N -0.213 120.257 120.500 -0.051 0.000 2.081 145 R HA -0.042 4.299 4.340 0.001 0.000 0.235 145 R C 0.763 176.854 176.300 -0.348 0.000 1.131 145 R CA 1.404 57.340 56.100 -0.274 0.000 0.960 145 R CB -0.178 29.813 30.300 -0.514 0.000 0.856 145 R HN 0.239 nan 8.270 nan 0.000 0.436 146 Y N -0.770 119.611 120.300 0.134 0.000 2.612 146 Y HA 0.446 4.997 4.550 0.001 0.000 0.334 146 Y C 1.096 177.080 175.900 0.141 0.000 1.227 146 Y CA -1.168 57.036 58.100 0.172 0.000 1.356 146 Y CB 0.074 38.682 38.460 0.245 0.000 1.534 146 Y HN -0.076 nan 8.280 nan 0.000 0.576 147 G N 0.194 109.205 108.800 0.353 0.000 2.355 147 G HA2 0.470 4.431 3.960 0.001 0.000 0.276 147 G HA3 0.470 4.431 3.960 0.001 0.000 0.276 147 G C -1.304 173.724 174.900 0.213 0.000 1.198 147 G CA -0.331 44.913 45.100 0.240 0.000 0.876 147 G HN 0.345 nan 8.290 nan 0.000 0.478 148 V N 3.087 123.099 119.914 0.162 0.000 2.435 148 V HA 0.456 4.576 4.120 0.001 0.000 0.290 148 V C 0.171 176.323 176.094 0.097 0.000 1.030 148 V CA -0.869 61.517 62.300 0.144 0.000 0.881 148 V CB 1.449 33.347 31.823 0.125 0.000 0.983 148 V HN 0.557 nan 8.190 nan 0.000 0.445 149 V N 4.223 124.194 119.914 0.094 0.000 2.547 149 V HA 0.545 4.666 4.120 0.001 0.000 0.299 149 V C -0.122 175.902 176.094 -0.116 0.000 1.040 149 V CA -0.263 62.004 62.300 -0.055 0.000 0.913 149 V CB 1.746 33.487 31.823 -0.136 0.000 0.992 149 V HN 1.029 nan 8.190 nan 0.000 0.449 150 E N 4.302 124.349 120.200 -0.254 0.000 2.204 150 E HA 0.461 4.811 4.350 0.001 0.000 0.276 150 E C -1.824 174.517 176.600 -0.431 0.000 0.974 150 E CA -0.567 55.729 56.400 -0.175 0.000 0.815 150 E CB 1.441 31.099 29.700 -0.070 0.000 1.119 150 E HN 0.628 nan 8.360 nan 0.000 0.393 151 F N 3.457 123.459 119.950 0.088 0.000 2.477 151 F HA 0.151 4.678 4.527 0.001 0.000 0.335 151 F C 0.603 176.433 175.800 0.050 0.000 1.130 151 F CA -1.004 57.036 58.000 0.067 0.000 0.948 151 F CB 1.123 40.179 39.000 0.093 0.000 1.154 151 F HN 0.402 nan 8.300 nan 0.000 0.439 152 D N 2.148 122.647 120.400 0.166 0.000 2.393 152 D HA -0.007 4.633 4.640 0.001 0.000 0.246 152 D C 0.684 177.052 176.300 0.113 0.000 1.275 152 D CA -0.211 53.852 54.000 0.106 0.000 0.979 152 D CB 0.684 41.523 40.800 0.065 0.000 1.101 152 D HN 0.524 nan 8.370 nan 0.000 0.505 153 Q N 0.051 119.895 119.800 0.073 0.000 2.308 153 Q HA -0.095 4.245 4.340 0.001 0.000 0.209 153 Q C 1.858 177.890 176.000 0.052 0.000 0.985 153 Q CA 2.256 58.093 55.803 0.056 0.000 0.881 153 Q CB -0.504 28.257 28.738 0.037 0.000 0.917 153 Q HN 0.606 nan 8.270 nan 0.000 0.443 154 A N -0.121 122.735 122.820 0.059 0.000 1.903 154 A HA 0.434 4.755 4.320 0.001 0.000 0.213 154 A C 1.298 178.920 177.584 0.064 0.000 1.185 154 A CA 0.861 52.927 52.037 0.049 0.000 0.628 154 A CB -0.172 18.854 19.000 0.043 0.000 0.830 154 A HN 0.481 nan 8.150 nan 0.000 0.446 155 G N -0.749 108.126 108.800 0.126 0.000 3.035 155 G HA2 0.182 4.142 3.960 0.001 0.000 0.214 155 G HA3 0.182 4.142 3.960 0.001 0.000 0.214 155 G C -0.228 174.853 174.900 0.301 0.000 1.063 155 G CA -0.167 45.048 45.100 0.192 0.000 1.109 155 G HN 0.905 nan 8.290 nan 0.000 0.563 156 T N -0.850 113.915 114.554 0.353 0.000 2.778 156 T HA 0.778 5.129 4.350 0.001 0.000 0.293 156 T C 0.546 175.205 174.700 -0.068 0.000 1.144 156 T CA -0.053 62.165 62.100 0.195 0.000 1.010 156 T CB 1.861 70.772 68.868 0.071 0.000 1.325 156 T HN 1.627 nan 8.240 nan 0.000 0.515 157 A N 1.796 124.525 122.820 -0.153 0.000 3.091 157 A HA 0.439 4.759 4.320 0.001 0.000 0.264 157 A C 1.670 179.150 177.584 -0.175 0.000 1.673 157 A CA -0.388 51.469 52.037 -0.301 0.000 1.362 157 A CB -1.400 17.499 19.000 -0.169 0.000 1.137 157 A HN 0.906 nan 8.150 nan 0.000 0.617 158 V N -0.787 119.025 119.914 -0.169 0.000 2.427 158 V HA 0.024 4.144 4.120 0.001 0.000 0.248 158 V C 0.981 177.030 176.094 -0.074 0.000 1.051 158 V CA 1.688 63.938 62.300 -0.083 0.000 1.048 158 V CB -0.791 31.003 31.823 -0.049 0.000 0.666 158 V HN 0.851 nan 8.190 nan 0.000 0.456 159 S N -0.944 114.694 115.700 -0.104 0.000 2.536 159 S HA 0.688 5.159 4.470 0.001 0.000 0.271 159 S C -1.335 173.231 174.600 -0.058 0.000 1.134 159 S CA -0.756 57.408 58.200 -0.059 0.000 0.897 159 S CB 1.801 64.982 63.200 -0.033 0.000 1.094 159 S HN 0.384 nan 8.310 nan 0.000 0.473 160 L N 3.063 124.277 121.223 -0.015 0.000 2.362 160 L HA 0.669 5.009 4.340 0.001 0.000 0.275 160 L C -0.673 176.220 176.870 0.039 0.000 0.998 160 L CA -0.375 54.475 54.840 0.017 0.000 0.820 160 L CB 1.923 44.009 42.059 0.044 0.000 1.270 160 L HN 0.779 nan 8.230 nan 0.000 0.415 161 E N 2.137 122.371 120.200 0.056 0.000 2.278 161 E HA 0.189 4.540 4.350 0.001 0.000 0.272 161 E C -1.428 175.224 176.600 0.086 0.000 0.890 161 E CA -0.796 55.640 56.400 0.061 0.000 0.770 161 E CB 2.826 32.556 29.700 0.049 0.000 1.212 161 E HN 0.343 nan 8.360 nan 0.000 0.415 162 E N 3.653 123.904 120.200 0.086 0.000 2.180 162 E HA 0.041 4.392 4.350 0.001 0.000 0.283 162 E C -0.854 175.794 176.600 0.082 0.000 1.061 162 E CA -0.135 56.326 56.400 0.102 0.000 0.861 162 E CB 0.195 29.952 29.700 0.095 0.000 1.056 162 E HN 0.373 nan 8.360 nan 0.000 0.407 163 K N 4.055 124.511 120.400 0.093 0.000 3.730 163 K HA -0.150 4.170 4.320 0.001 0.000 0.276 163 K C -2.169 174.458 176.600 0.046 0.000 0.904 163 K CA 0.636 56.959 56.287 0.061 0.000 0.741 163 K CB -1.367 31.151 32.500 0.029 0.000 1.542 163 K HN 0.566 nan 8.250 nan 0.000 0.446 164 P HA 0.009 nan 4.420 nan 0.000 0.276 164 P C 0.789 178.108 177.300 0.031 0.000 1.230 164 P CA -0.227 62.897 63.100 0.040 0.000 0.776 164 P CB 0.936 32.663 31.700 0.045 0.000 0.888 165 L N 2.139 123.375 121.223 0.022 0.000 2.042 165 L HA -0.159 4.182 4.340 0.001 0.000 0.210 165 L C 1.498 178.378 176.870 0.017 0.000 1.076 165 L CA 1.822 56.672 54.840 0.015 0.000 0.749 165 L CB -0.524 41.542 42.059 0.011 0.000 0.893 165 L HN 0.455 nan 8.230 nan 0.000 0.432 166 Q N 0.104 119.915 119.800 0.019 0.000 2.563 166 Q HA 0.270 4.611 4.340 0.001 0.000 0.232 166 Q C -2.225 173.790 176.000 0.025 0.000 1.106 166 Q CA -2.046 53.768 55.803 0.019 0.000 0.913 166 Q CB 0.619 29.366 28.738 0.016 0.000 1.175 166 Q HN 0.044 nan 8.270 nan 0.000 0.540 167 P HA -0.113 nan 4.420 nan 0.000 0.261 167 P C -0.069 177.251 177.300 0.034 0.000 1.173 167 P CA 0.446 63.569 63.100 0.038 0.000 0.760 167 P CB 0.595 32.316 31.700 0.035 0.000 0.783 168 K N 1.077 121.502 120.400 0.042 0.000 2.417 168 K HA 0.204 4.524 4.320 0.001 0.000 0.196 168 K C 0.424 177.057 176.600 0.056 0.000 1.023 168 K CA 0.175 56.486 56.287 0.040 0.000 1.122 168 K CB 0.169 32.690 32.500 0.034 0.000 0.850 168 K HN 0.556 nan 8.250 nan 0.000 0.521 169 S N -0.601 115.133 115.700 0.057 0.000 2.710 169 S HA 0.125 4.595 4.470 0.001 0.000 0.274 169 S C -1.241 173.365 174.600 0.012 0.000 1.029 169 S CA -0.920 57.315 58.200 0.058 0.000 0.864 169 S CB 0.362 63.662 63.200 0.167 0.000 1.103 169 S HN 0.069 nan 8.310 nan 0.000 0.460 170 N N 1.046 119.684 118.700 -0.104 0.000 2.322 170 N HA 0.234 4.974 4.740 0.001 0.000 0.216 170 N C -1.264 174.117 175.510 -0.215 0.000 1.144 170 N CA 0.235 53.166 53.050 -0.199 0.000 0.830 170 N CB -0.234 38.090 38.487 -0.272 0.000 1.034 170 N HN 0.568 nan 8.380 nan 0.000 0.484 171 Y N 0.465 120.847 120.300 0.136 0.000 2.342 171 Y HA 0.511 5.061 4.550 0.001 0.000 0.338 171 Y C 0.387 176.354 175.900 0.112 0.000 0.965 171 Y CA -1.094 57.096 58.100 0.149 0.000 1.159 171 Y CB 1.212 39.851 38.460 0.298 0.000 1.157 171 Y HN -0.058 nan 8.280 nan 0.000 0.486 172 A N 3.053 126.002 122.820 0.216 0.000 2.295 172 A HA 0.685 5.006 4.320 0.001 0.000 0.318 172 A C -0.784 176.789 177.584 -0.018 0.000 1.134 172 A CA -0.679 51.420 52.037 0.103 0.000 0.827 172 A CB 0.774 19.788 19.000 0.023 0.000 1.136 172 A HN 0.517 nan 8.150 nan 0.000 0.493 173 V N 2.603 122.518 119.914 0.002 0.000 2.408 173 V HA 0.324 4.445 4.120 0.001 0.000 0.267 173 V C 1.226 177.152 176.094 -0.280 0.000 1.047 173 V CA 0.148 62.413 62.300 -0.058 0.000 0.937 173 V CB 0.454 32.345 31.823 0.113 0.000 0.999 173 V HN 1.135 nan 8.190 nan 0.000 0.472 174 T N 2.168 116.398 114.554 -0.539 0.000 2.698 174 T HA 0.253 4.603 4.350 0.001 0.000 0.295 174 T C 1.138 175.637 174.700 -0.335 0.000 1.007 174 T CA 0.162 61.752 62.100 -0.851 0.000 0.980 174 T CB 0.971 69.320 68.868 -0.865 0.000 1.036 174 T HN 0.811 nan 8.240 nan 0.000 0.526 175 G N 0.027 108.911 108.800 0.140 0.000 3.562 175 G HA2 0.431 4.391 3.960 0.001 0.000 0.279 175 G HA3 0.431 4.391 3.960 0.001 0.000 0.279 175 G C -0.377 174.547 174.900 0.040 0.000 1.314 175 G CA -0.319 44.925 45.100 0.240 0.000 1.189 175 G HN 0.657 nan 8.290 nan 0.000 0.562 176 L N 0.493 121.446 121.223 -0.451 0.000 2.415 176 L HA 0.718 5.059 4.340 0.001 0.000 0.268 176 L C -1.728 174.799 176.870 -0.572 0.000 0.984 176 L CA -1.618 52.908 54.840 -0.523 0.000 0.853 176 L CB 0.682 42.176 42.059 -0.941 0.000 1.215 176 L HN -0.030 nan 8.230 nan 0.000 0.419 177 F N 4.686 124.553 119.950 -0.138 0.000 2.495 177 F HA 0.591 5.118 4.527 0.001 0.000 0.327 177 F C -0.573 175.025 175.800 -0.336 0.000 1.103 177 F CA -0.735 57.153 58.000 -0.186 0.000 0.949 177 F CB 1.501 40.203 39.000 -0.495 0.000 1.142 177 F HN 0.176 nan 8.300 nan 0.000 0.457 178 F N 2.852 122.740 119.950 -0.103 0.000 2.347 178 F HA 0.457 4.985 4.527 0.001 0.000 0.366 178 F C -0.478 175.287 175.800 -0.058 0.000 1.107 178 F CA -1.135 56.829 58.000 -0.060 0.000 1.058 178 F CB 0.535 39.567 39.000 0.054 0.000 1.236 178 F HN 0.404 nan 8.300 nan 0.000 0.456 179 Y N 1.650 122.008 120.300 0.096 0.000 2.568 179 Y HA 0.306 4.857 4.550 0.001 0.000 0.327 179 Y C 0.511 176.428 175.900 0.027 0.000 1.163 179 Y CA -1.383 56.679 58.100 -0.062 0.000 1.219 179 Y CB 1.287 39.675 38.460 -0.121 0.000 1.308 179 Y HN 0.482 nan 8.280 nan 0.000 0.503 180 D N -0.893 119.650 120.400 0.238 0.000 2.539 180 D HA -0.043 4.597 4.640 0.001 0.000 0.280 180 D C 0.027 176.420 176.300 0.156 0.000 1.208 180 D CA -0.396 53.715 54.000 0.185 0.000 1.088 180 D CB 0.276 41.192 40.800 0.195 0.000 1.149 180 D HN 0.574 nan 8.370 nan 0.000 0.596 181 N N -1.049 117.717 118.700 0.110 0.000 2.463 181 N HA -0.120 4.620 4.740 0.001 0.000 0.181 181 N C 1.280 176.817 175.510 0.045 0.000 1.078 181 N CA 0.530 53.627 53.050 0.079 0.000 0.902 181 N CB 0.142 38.678 38.487 0.081 0.000 0.970 181 N HN 0.438 nan 8.380 nan 0.000 0.451 182 S N -0.478 115.242 115.700 0.034 0.000 2.561 182 S HA -0.033 4.438 4.470 0.001 0.000 0.225 182 S C 1.894 176.422 174.600 -0.120 0.000 0.977 182 S CA 0.202 58.377 58.200 -0.040 0.000 0.926 182 S CB -0.118 63.038 63.200 -0.072 0.000 0.769 182 S HN 0.121 nan 8.310 nan 0.000 0.533 183 V N 1.546 121.392 119.914 -0.113 0.000 2.427 183 V HA -0.106 4.014 4.120 0.001 0.000 0.248 183 V C 2.208 178.136 176.094 -0.276 0.000 1.051 183 V CA 1.685 63.804 62.300 -0.303 0.000 1.048 183 V CB -0.495 31.019 31.823 -0.515 0.000 0.666 183 V HN 0.471 nan 8.190 nan 0.000 0.456 184 V N 0.143 119.981 119.914 -0.126 0.000 2.255 184 V HA -0.220 3.901 4.120 0.001 0.000 0.247 184 V C 2.712 178.793 176.094 -0.022 0.000 1.051 184 V CA 2.395 64.689 62.300 -0.008 0.000 1.018 184 V CB -0.848 31.004 31.823 0.049 0.000 0.641 184 V HN 0.557 nan 8.190 nan 0.000 0.445 185 E N -0.451 119.722 120.200 -0.044 0.000 2.204 185 E HA -0.164 4.186 4.350 0.001 0.000 0.195 185 E C 2.170 178.726 176.600 -0.072 0.000 0.990 185 E CA 1.260 57.633 56.400 -0.045 0.000 0.821 185 E CB -0.213 29.460 29.700 -0.045 0.000 0.750 185 E HN 0.607 nan 8.360 nan 0.000 0.477 186 M N -0.119 119.406 119.600 -0.125 0.000 2.077 186 M HA -0.110 4.371 4.480 0.001 0.000 0.261 186 M C 2.492 178.738 176.300 -0.089 0.000 1.070 186 M CA 1.429 56.639 55.300 -0.149 0.000 1.125 186 M CB -0.419 32.028 32.600 -0.255 0.000 1.339 186 M HN 0.028 nan 8.290 nan 0.000 0.409 187 A N 1.266 124.047 122.820 -0.065 0.000 1.859 187 A HA -0.229 4.091 4.320 0.001 0.000 0.217 187 A C 2.054 179.654 177.584 0.027 0.000 1.198 187 A CA 2.211 54.262 52.037 0.024 0.000 0.629 187 A CB -0.795 18.285 19.000 0.135 0.000 0.830 187 A HN 0.448 nan 8.150 nan 0.000 0.446 188 K N -0.058 120.357 120.400 0.025 0.000 2.362 188 K HA -0.101 4.220 4.320 0.001 0.000 0.202 188 K C 1.381 177.983 176.600 0.004 0.000 1.045 188 K CA 1.321 57.620 56.287 0.020 0.000 0.936 188 K CB -0.159 32.352 32.500 0.019 0.000 0.747 188 K HN 0.501 nan 8.250 nan 0.000 0.467 189 N N -0.018 118.675 118.700 -0.012 0.000 2.322 189 N HA 0.074 4.814 4.740 0.001 0.000 0.181 189 N C 0.112 175.612 175.510 -0.017 0.000 1.088 189 N CA 0.007 53.046 53.050 -0.020 0.000 0.885 189 N CB 0.443 38.908 38.487 -0.037 0.000 1.013 189 N HN 0.083 nan 8.380 nan 0.000 0.472 190 L N 1.747 122.963 121.223 -0.012 0.000 2.499 190 L HA 0.049 4.390 4.340 0.001 0.000 0.281 190 L C 0.488 177.360 176.870 0.003 0.000 1.234 190 L CA 0.710 55.547 54.840 -0.005 0.000 0.839 190 L CB 0.300 42.363 42.059 0.008 0.000 1.104 190 L HN -0.138 nan 8.230 nan 0.000 0.500 191 K N 2.108 122.510 120.400 0.003 0.000 2.316 191 K HA 0.426 4.746 4.320 0.001 0.000 0.251 191 K C -2.398 174.209 176.600 0.011 0.000 0.934 191 K CA -1.930 54.360 56.287 0.006 0.000 0.802 191 K CB 1.547 34.048 32.500 0.002 0.000 1.171 191 K HN 0.268 nan 8.250 nan 0.000 0.426 192 P HA -0.116 nan 4.420 nan 0.000 0.260 192 P C -0.132 177.176 177.300 0.014 0.000 1.172 192 P CA 0.357 63.466 63.100 0.015 0.000 0.760 192 P CB 0.480 32.188 31.700 0.013 0.000 0.773 193 S N 2.791 118.501 115.700 0.017 0.000 2.546 193 S HA 0.443 4.914 4.470 0.001 0.000 0.265 193 S C 1.637 176.246 174.600 0.015 0.000 1.190 193 S CA -0.037 58.173 58.200 0.017 0.000 1.014 193 S CB -0.158 63.056 63.200 0.023 0.000 1.087 193 S HN 0.395 nan 8.310 nan 0.000 0.525 194 A N 1.479 124.308 122.820 0.014 0.000 1.892 194 A HA -0.181 4.140 4.320 0.001 0.000 0.218 194 A C 2.179 179.770 177.584 0.010 0.000 1.188 194 A CA 1.943 53.987 52.037 0.011 0.000 0.631 194 A CB -1.151 17.855 19.000 0.011 0.000 0.822 194 A HN 0.896 nan 8.150 nan 0.000 0.447 195 R N -0.420 120.088 120.500 0.012 0.000 2.404 195 R HA 0.345 4.685 4.340 0.001 0.000 0.236 195 R C 0.818 177.125 176.300 0.012 0.000 1.044 195 R CA 0.474 56.581 56.100 0.010 0.000 1.133 195 R CB -1.131 29.175 30.300 0.011 0.000 1.142 195 R HN 0.806 nan 8.270 nan 0.000 0.512 196 G N 0.774 109.581 108.800 0.012 0.000 2.371 196 G HA2 -0.303 3.657 3.960 0.001 0.000 0.299 196 G HA3 -0.303 3.657 3.960 0.001 0.000 0.299 196 G C -0.580 174.330 174.900 0.016 0.000 1.014 196 G CA 0.545 45.653 45.100 0.013 0.000 1.097 196 G HN 0.616 nan 8.290 nan 0.000 0.512 197 E N -1.559 118.653 120.200 0.020 0.000 2.431 197 E HA 0.620 4.971 4.350 0.001 0.000 0.268 197 E C -0.104 176.514 176.600 0.030 0.000 0.953 197 E CA -1.177 55.239 56.400 0.025 0.000 0.810 197 E CB 1.284 31.001 29.700 0.029 0.000 1.369 197 E HN 0.128 nan 8.360 nan 0.000 0.440 198 L N 2.608 123.854 121.223 0.037 0.000 2.360 198 L HA 0.253 4.593 4.340 0.001 0.000 0.265 198 L C -0.361 176.542 176.870 0.055 0.000 1.066 198 L CA -0.552 54.315 54.840 0.045 0.000 0.929 198 L CB 0.381 42.473 42.059 0.055 0.000 1.306 198 L HN 0.250 nan 8.230 nan 0.000 0.434 199 E N 1.388 121.618 120.200 0.050 0.000 2.452 199 E HA -0.089 4.261 4.350 0.001 0.000 0.261 199 E C 0.826 177.466 176.600 0.067 0.000 0.987 199 E CA 0.160 56.595 56.400 0.059 0.000 0.926 199 E CB 1.717 31.451 29.700 0.056 0.000 0.934 199 E HN 0.382 nan 8.360 nan 0.000 0.452 200 I N 2.613 123.225 120.570 0.070 0.000 2.716 200 I HA -0.156 4.015 4.170 0.001 0.000 0.259 200 I C 1.669 177.845 176.117 0.097 0.000 1.172 200 I CA 1.176 62.506 61.300 0.050 0.000 1.478 200 I CB 0.037 37.969 38.000 -0.113 0.000 1.104 200 I HN 0.379 nan 8.210 nan 0.000 0.439 201 T N 0.110 114.738 114.554 0.124 0.000 2.995 201 T HA -0.102 4.249 4.350 0.001 0.000 0.269 201 T C 1.436 176.197 174.700 0.102 0.000 1.091 201 T CA 1.342 63.529 62.100 0.146 0.000 1.128 201 T CB -0.253 68.698 68.868 0.139 0.000 0.891 201 T HN 0.305 nan 8.240 nan 0.000 0.492 202 D N 1.206 121.648 120.400 0.069 0.000 2.084 202 D HA 0.051 4.691 4.640 0.001 0.000 0.196 202 D C 2.010 178.320 176.300 0.017 0.000 0.985 202 D CA 0.665 54.686 54.000 0.035 0.000 0.826 202 D CB -0.295 40.517 40.800 0.021 0.000 0.978 202 D HN 0.294 nan 8.370 nan 0.000 0.456 203 I N 0.912 121.488 120.570 0.010 0.000 2.335 203 I HA -0.250 3.920 4.170 0.001 0.000 0.251 203 I C 1.906 178.049 176.117 0.044 0.000 1.129 203 I CA 0.777 62.044 61.300 -0.054 0.000 1.402 203 I CB -0.216 37.716 38.000 -0.113 0.000 1.069 203 I HN 0.055 nan 8.210 nan 0.000 0.424 204 N N 0.680 119.470 118.700 0.150 0.000 2.270 204 N HA -0.164 4.577 4.740 0.001 0.000 0.181 204 N C 1.909 177.532 175.510 0.189 0.000 1.016 204 N CA 0.857 54.064 53.050 0.262 0.000 0.870 204 N CB -0.195 38.462 38.487 0.283 0.000 0.979 204 N HN 0.383 nan 8.380 nan 0.000 0.431 205 R N 0.920 121.478 120.500 0.097 0.000 2.066 205 R HA -0.042 4.299 4.340 0.001 0.000 0.232 205 R C 1.970 178.279 176.300 0.015 0.000 1.131 205 R CA 0.865 56.995 56.100 0.051 0.000 0.955 205 R CB -0.102 30.212 30.300 0.023 0.000 0.851 205 R HN 0.017 nan 8.270 nan 0.000 0.432 206 I N 0.683 121.223 120.570 -0.050 0.000 2.145 206 I HA -0.333 3.837 4.170 0.001 0.000 0.244 206 I C 2.095 178.116 176.117 -0.159 0.000 1.075 206 I CA 1.718 62.924 61.300 -0.158 0.000 1.332 206 I CB -1.490 36.323 38.000 -0.312 0.000 1.033 206 I HN 0.243 nan 8.210 nan 0.000 0.410 207 Y N -0.091 120.163 120.300 -0.077 0.000 2.224 207 Y HA -0.224 4.326 4.550 0.001 0.000 0.289 207 Y C 2.814 178.702 175.900 -0.020 0.000 1.146 207 Y CA 1.485 59.555 58.100 -0.050 0.000 1.182 207 Y CB -0.404 38.036 38.460 -0.033 0.000 0.983 207 Y HN 0.087 nan 8.280 nan 0.000 0.524 208 M N 0.266 119.952 119.600 0.143 0.000 2.099 208 M HA -0.225 4.256 4.480 0.001 0.000 0.262 208 M C 1.158 177.477 176.300 0.032 0.000 1.067 208 M CA 1.809 57.153 55.300 0.073 0.000 1.124 208 M CB -0.047 32.582 32.600 0.049 0.000 1.353 208 M HN 0.176 nan 8.290 nan 0.000 0.410 209 E N 0.013 120.219 120.200 0.010 0.000 2.461 209 E HA -0.131 4.220 4.350 0.001 0.000 0.196 209 E C 0.634 177.224 176.600 -0.017 0.000 1.129 209 E CA 0.287 56.681 56.400 -0.010 0.000 0.902 209 E CB 0.018 29.703 29.700 -0.024 0.000 0.963 209 E HN 0.663 nan 8.360 nan 0.000 0.503 210 Q N -1.298 118.500 119.800 -0.002 0.000 2.103 210 Q HA 0.149 4.489 4.340 0.001 0.000 0.219 210 Q C 0.807 176.818 176.000 0.019 0.000 0.784 210 Q CA 0.177 55.976 55.803 -0.006 0.000 1.014 210 Q CB 1.569 30.290 28.738 -0.029 0.000 1.183 210 Q HN 0.334 nan 8.270 nan 0.000 0.469 211 G N 1.963 110.780 108.800 0.027 0.000 2.187 211 G HA2 -0.356 3.604 3.960 0.001 0.000 0.261 211 G HA3 -0.356 3.604 3.960 0.001 0.000 0.261 211 G C 0.699 175.627 174.900 0.047 0.000 1.000 211 G CA 0.788 45.906 45.100 0.029 0.000 0.718 211 G HN 0.311 nan 8.290 nan 0.000 0.519 212 R N -1.307 119.242 120.500 0.083 0.000 2.362 212 R HA 0.339 4.680 4.340 0.001 0.000 0.227 212 R C 0.637 177.018 176.300 0.136 0.000 0.905 212 R CA -0.315 55.858 56.100 0.120 0.000 1.067 212 R CB 0.446 30.853 30.300 0.178 0.000 1.078 212 R HN 0.350 nan 8.270 nan 0.000 0.516 213 L N 1.217 122.508 121.223 0.114 0.000 2.255 213 L HA 0.307 4.647 4.340 0.001 0.000 0.289 213 L C -0.592 176.294 176.870 0.027 0.000 1.046 213 L CA 0.138 55.028 54.840 0.083 0.000 0.816 213 L CB 1.498 43.623 42.059 0.110 0.000 1.197 213 L HN -0.136 nan 8.230 nan 0.000 0.427 214 S N 3.379 119.077 115.700 -0.004 0.000 2.585 214 S HA 0.681 5.151 4.470 0.001 0.000 0.277 214 S C -0.622 173.927 174.600 -0.085 0.000 1.241 214 S CA -0.591 57.580 58.200 -0.047 0.000 1.041 214 S CB 1.676 64.829 63.200 -0.079 0.000 0.987 214 S HN 0.425 nan 8.310 nan 0.000 0.512 215 V N 2.556 122.413 119.914 -0.096 0.000 2.357 215 V HA 0.497 4.618 4.120 0.001 0.000 0.281 215 V C 0.081 176.025 176.094 -0.251 0.000 1.015 215 V CA -0.895 61.334 62.300 -0.118 0.000 0.827 215 V CB 0.901 32.769 31.823 0.076 0.000 1.018 215 V HN 0.975 nan 8.190 nan 0.000 0.432 216 A N 5.883 128.372 122.820 -0.552 0.000 2.395 216 A HA 0.640 4.961 4.320 0.001 0.000 0.286 216 A C -0.158 177.117 177.584 -0.515 0.000 1.193 216 A CA -0.160 51.448 52.037 -0.714 0.000 0.852 216 A CB 0.065 18.129 19.000 -1.561 0.000 1.118 216 A HN 0.776 nan 8.150 nan 0.000 0.524 217 M N 3.555 122.922 119.600 -0.388 0.000 2.180 217 M HA 0.367 4.848 4.480 0.001 0.000 0.358 217 M C -0.133 175.916 176.300 -0.419 0.000 1.233 217 M CA 0.317 55.376 55.300 -0.402 0.000 1.114 217 M CB 0.538 32.858 32.600 -0.467 0.000 1.594 217 M HN 0.638 nan 8.290 nan 0.000 0.467 218 M N 4.742 124.120 119.600 -0.371 0.000 2.152 218 M HA 0.331 4.812 4.480 0.001 0.000 0.354 218 M C 0.633 176.757 176.300 -0.295 0.000 1.173 218 M CA -0.563 54.389 55.300 -0.581 0.000 1.110 218 M CB -0.049 32.445 32.600 -0.178 0.000 1.366 218 M HN 0.846 nan 8.290 nan 0.000 0.415 219 G N 2.660 111.240 108.800 -0.366 0.000 2.647 219 G HA2 0.033 3.993 3.960 0.001 0.000 0.271 219 G HA3 0.033 3.993 3.960 0.001 0.000 0.271 219 G C 1.094 176.099 174.900 0.175 0.000 1.300 219 G CA -0.418 44.647 45.100 -0.058 0.000 0.997 219 G HN 0.823 nan 8.290 nan 0.000 0.533 220 R N -0.418 120.172 120.500 0.151 0.000 2.241 220 R HA -0.027 4.313 4.340 0.001 0.000 0.224 220 R C 1.814 178.300 176.300 0.311 0.000 1.101 220 R CA 1.363 57.582 56.100 0.198 0.000 0.995 220 R CB -1.362 29.003 30.300 0.107 0.000 0.870 220 R HN 0.482 nan 8.270 nan 0.000 0.463 221 G N -0.310 108.712 108.800 0.370 0.000 2.956 221 G HA2 -0.005 3.955 3.960 0.001 0.000 0.207 221 G HA3 -0.005 3.955 3.960 0.001 0.000 0.207 221 G C -0.479 174.682 174.900 0.434 0.000 1.162 221 G CA -0.074 45.243 45.100 0.361 0.000 0.796 221 G HN 0.202 nan 8.290 nan 0.000 0.527 222 Y N -0.723 119.759 120.300 0.303 0.000 2.567 222 Y HA 0.690 5.240 4.550 0.001 0.000 0.333 222 Y C 0.158 176.307 175.900 0.417 0.000 1.106 222 Y CA -1.870 56.427 58.100 0.329 0.000 1.157 222 Y CB 2.219 40.852 38.460 0.289 0.000 1.277 222 Y HN 0.055 nan 8.280 nan 0.000 0.490 223 A N 1.090 124.153 122.820 0.406 0.000 2.476 223 A HA 0.410 4.731 4.320 0.001 0.000 0.280 223 A C -2.291 175.240 177.584 -0.089 0.000 1.081 223 A CA -0.533 51.613 52.037 0.181 0.000 0.753 223 A CB 0.112 19.206 19.000 0.158 0.000 1.248 223 A HN 0.741 nan 8.150 nan 0.000 0.424 224 W N 6.263 127.144 121.300 -0.699 0.000 2.296 224 W HA 0.593 5.253 4.660 0.000 0.000 0.333 224 W C -1.027 175.210 176.519 -0.469 0.000 0.931 224 W CA -0.948 55.937 57.345 -0.768 0.000 1.538 224 W CB 0.306 29.103 29.460 -1.105 0.000 1.417 224 W HN 0.588 nan 8.180 nan 0.000 0.380 225 L N 4.261 125.135 121.223 -0.581 0.000 2.467 225 L HA 0.116 4.456 4.340 0.001 0.000 0.270 225 L C 0.561 176.979 176.870 -0.753 0.000 1.205 225 L CA 0.222 54.719 54.840 -0.571 0.000 0.828 225 L CB 0.406 42.218 42.059 -0.411 0.000 1.101 225 L HN 0.329 nan 8.230 nan 0.000 0.479 226 D N -0.418 119.658 120.400 -0.541 0.000 2.228 226 D HA 0.380 5.021 4.640 0.001 0.000 0.247 226 D C -0.036 176.098 176.300 -0.277 0.000 0.995 226 D CA -0.380 53.338 54.000 -0.469 0.000 0.903 226 D CB 1.505 42.123 40.800 -0.304 0.000 1.205 226 D HN 0.575 nan 8.370 nan 0.000 0.459 227 T N -0.308 114.124 114.554 -0.202 0.000 3.672 227 T HA 0.354 4.705 4.350 0.001 0.000 0.296 227 T C 1.138 175.801 174.700 -0.062 0.000 0.979 227 T CA -0.233 61.798 62.100 -0.115 0.000 1.013 227 T CB 0.235 69.043 68.868 -0.101 0.000 1.184 227 T HN 0.327 nan 8.240 nan 0.000 0.477 228 G N 1.706 110.465 108.800 -0.068 0.000 2.539 228 G HA2 0.317 4.277 3.960 0.001 0.000 0.215 228 G HA3 0.317 4.277 3.960 0.001 0.000 0.215 228 G C 0.746 175.606 174.900 -0.067 0.000 1.141 228 G CA 0.854 45.922 45.100 -0.052 0.000 0.806 228 G HN 0.822 nan 8.290 nan 0.000 0.533 229 T N -4.609 109.905 114.554 -0.068 0.000 2.858 229 T HA 0.400 4.750 4.350 0.001 0.000 0.285 229 T C 0.739 175.430 174.700 -0.015 0.000 1.052 229 T CA -0.529 61.508 62.100 -0.106 0.000 1.009 229 T CB 1.601 70.407 68.868 -0.103 0.000 1.241 229 T HN 0.178 nan 8.240 nan 0.000 0.542 230 H N -0.756 118.309 119.070 -0.008 0.000 2.389 230 H HA -0.021 4.536 4.556 0.001 0.000 0.299 230 H C 2.409 177.731 175.328 -0.011 0.000 1.081 230 H CA 1.370 57.416 56.048 -0.003 0.000 1.345 230 H CB 0.308 30.073 29.762 0.005 0.000 1.393 230 H HN 0.621 nan 8.280 nan 0.000 0.520 231 Q N 0.803 120.666 119.800 0.106 0.000 2.049 231 Q HA -0.151 4.190 4.340 0.001 0.000 0.198 231 Q C 2.570 178.578 176.000 0.014 0.000 0.971 231 Q CA 1.687 57.519 55.803 0.048 0.000 0.833 231 Q CB 0.116 28.868 28.738 0.023 0.000 0.896 231 Q HN 0.458 nan 8.270 nan 0.000 0.434 232 S N 0.459 116.154 115.700 -0.008 0.000 2.368 232 S HA -0.188 4.283 4.470 0.001 0.000 0.225 232 S C 1.981 176.554 174.600 -0.045 0.000 1.030 232 S CA 1.036 59.210 58.200 -0.044 0.000 0.999 232 S CB -0.677 62.481 63.200 -0.070 0.000 0.844 232 S HN 0.497 nan 8.310 nan 0.000 0.459 233 L N 0.065 121.281 121.223 -0.011 0.000 2.042 233 L HA -0.048 4.293 4.340 0.001 0.000 0.210 233 L C 2.550 179.418 176.870 -0.002 0.000 1.076 233 L CA 1.534 56.370 54.840 -0.006 0.000 0.749 233 L CB -0.349 41.736 42.059 0.043 0.000 0.893 233 L HN 0.366 nan 8.230 nan 0.000 0.432 234 I N -0.070 120.508 120.570 0.014 0.000 2.353 234 I HA -0.237 3.933 4.170 0.001 0.000 0.248 234 I C 2.191 178.310 176.117 0.004 0.000 1.119 234 I CA 1.425 62.733 61.300 0.013 0.000 1.417 234 I CB -0.221 37.789 38.000 0.017 0.000 1.078 234 I HN 0.258 nan 8.210 nan 0.000 0.421 235 E N 0.529 120.724 120.200 -0.008 0.000 2.017 235 E HA -0.225 4.126 4.350 0.001 0.000 0.193 235 E C 2.288 178.882 176.600 -0.009 0.000 0.997 235 E CA 1.529 57.920 56.400 -0.014 0.000 0.804 235 E CB -0.456 29.221 29.700 -0.038 0.000 0.757 235 E HN 0.572 nan 8.360 nan 0.000 0.448 236 A N 0.682 123.472 122.820 -0.050 0.000 1.997 236 A HA -0.258 4.062 4.320 0.001 0.000 0.221 236 A C 2.297 179.884 177.584 0.005 0.000 1.172 236 A CA 2.009 54.008 52.037 -0.063 0.000 0.645 236 A CB -0.557 18.357 19.000 -0.144 0.000 0.813 236 A HN 0.147 nan 8.150 nan 0.000 0.454 237 S N 0.278 115.981 115.700 0.006 0.000 2.371 237 S HA -0.114 4.356 4.470 0.001 0.000 0.224 237 S C 1.832 176.437 174.600 0.009 0.000 1.029 237 S CA 1.096 59.323 58.200 0.046 0.000 0.978 237 S CB -0.392 62.847 63.200 0.066 0.000 0.833 237 S HN 0.714 nan 8.310 nan 0.000 0.466 238 N N 0.976 119.674 118.700 -0.004 0.000 2.244 238 N HA -0.043 4.698 4.740 0.001 0.000 0.183 238 N C 1.373 176.849 175.510 -0.056 0.000 1.016 238 N CA 0.693 53.711 53.050 -0.054 0.000 0.866 238 N CB -0.456 38.021 38.487 -0.016 0.000 0.980 238 N HN 0.327 nan 8.380 nan 0.000 0.430 239 F N 2.594 122.458 119.950 -0.144 0.000 2.014 239 F HA -0.142 4.385 4.527 0.001 0.000 0.295 239 F C 2.188 177.868 175.800 -0.200 0.000 1.145 239 F CA 1.116 59.017 58.000 -0.165 0.000 1.178 239 F CB -0.483 38.423 39.000 -0.157 0.000 0.972 239 F HN -0.182 nan 8.300 nan 0.000 0.476 240 I N 1.043 121.528 120.570 -0.143 0.000 2.113 240 I HA -0.368 3.803 4.170 0.001 0.000 0.242 240 I C 2.768 178.704 176.117 -0.301 0.000 1.064 240 I CA 1.738 62.928 61.300 -0.183 0.000 1.320 240 I CB -2.273 35.816 38.000 0.148 0.000 1.028 240 I HN 0.290 nan 8.210 nan 0.000 0.406 241 A N 0.023 122.553 122.820 -0.483 0.000 1.903 241 A HA -0.324 3.997 4.320 0.001 0.000 0.219 241 A C 2.538 179.783 177.584 -0.565 0.000 1.191 241 A CA 3.028 54.432 52.037 -1.056 0.000 0.638 241 A CB -1.305 16.896 19.000 -1.332 0.000 0.823 241 A HN 0.480 nan 8.150 nan 0.000 0.451 242 T N -0.929 113.380 114.554 -0.408 0.000 2.821 242 T HA -0.019 4.331 4.350 0.001 0.000 0.267 242 T C 1.687 176.211 174.700 -0.292 0.000 1.046 242 T CA 1.410 63.332 62.100 -0.295 0.000 1.139 242 T CB -0.432 68.301 68.868 -0.225 0.000 0.871 242 T HN 0.403 nan 8.240 nan 0.000 0.454 243 I N 0.362 120.686 120.570 -0.411 0.000 2.617 243 I HA -0.027 4.144 4.170 0.001 0.000 0.256 243 I C 2.438 178.433 176.117 -0.204 0.000 1.167 243 I CA 0.995 62.073 61.300 -0.370 0.000 1.469 243 I CB -0.239 37.373 38.000 -0.648 0.000 1.098 243 I HN 0.394 nan 8.210 nan 0.000 0.436 244 E N 1.226 121.318 120.200 -0.180 0.000 2.033 244 E HA -0.200 4.150 4.350 0.001 0.000 0.189 244 E C 1.941 178.511 176.600 -0.050 0.000 0.979 244 E CA 1.227 57.578 56.400 -0.082 0.000 0.802 244 E CB -0.107 29.583 29.700 -0.016 0.000 0.763 244 E HN 0.591 nan 8.360 nan 0.000 0.449 245 E N 0.839 120.999 120.200 -0.068 0.000 2.268 245 E HA -0.116 4.234 4.350 0.001 0.000 0.195 245 E C 2.080 178.659 176.600 -0.035 0.000 0.995 245 E CA 0.526 56.907 56.400 -0.031 0.000 0.836 245 E CB 0.052 29.729 29.700 -0.038 0.000 0.763 245 E HN -0.030 nan 8.360 nan 0.000 0.491 246 R N 0.953 121.414 120.500 -0.065 0.000 2.057 246 R HA 0.058 4.398 4.340 0.001 0.000 0.224 246 R C 2.177 178.461 176.300 -0.027 0.000 1.136 246 R CA 1.256 57.326 56.100 -0.050 0.000 0.968 246 R CB -0.354 29.902 30.300 -0.074 0.000 0.863 246 R HN 0.359 nan 8.270 nan 0.000 0.433 247 Q N -0.331 119.451 119.800 -0.031 0.000 2.451 247 Q HA 0.102 4.442 4.340 0.001 0.000 0.206 247 Q C 0.396 176.413 176.000 0.028 0.000 0.947 247 Q CA 0.528 56.332 55.803 0.001 0.000 0.937 247 Q CB 0.430 29.174 28.738 0.010 0.000 1.025 247 Q HN 0.537 nan 8.270 nan 0.000 0.511 248 G N 1.692 110.510 108.800 0.030 0.000 2.246 248 G HA2 -0.231 3.730 3.960 0.001 0.000 0.273 248 G HA3 -0.231 3.730 3.960 0.001 0.000 0.273 248 G C -0.314 174.669 174.900 0.139 0.000 1.055 248 G CA 0.645 45.790 45.100 0.075 0.000 0.851 248 G HN 0.312 nan 8.290 nan 0.000 0.500 249 L N -4.092 117.178 121.223 0.077 0.000 2.472 249 L HA 0.873 5.214 4.340 0.001 0.000 0.260 249 L C -0.482 176.307 176.870 -0.135 0.000 0.963 249 L CA -1.848 53.033 54.840 0.068 0.000 0.829 249 L CB 1.252 43.378 42.059 0.112 0.000 1.348 249 L HN -0.153 nan 8.230 nan 0.000 0.408 250 K N 1.750 121.897 120.400 -0.422 0.000 2.249 250 K HA 0.513 4.833 4.320 0.001 0.000 0.280 250 K C -0.725 175.793 176.600 -0.137 0.000 1.033 250 K CA -0.473 55.576 56.287 -0.397 0.000 0.946 250 K CB 2.033 34.075 32.500 -0.763 0.000 1.005 250 K HN 0.579 nan 8.250 nan 0.000 0.469 251 V N 2.505 122.407 119.914 -0.020 0.000 2.364 251 V HA 0.053 4.173 4.120 0.001 0.000 0.272 251 V C 0.276 176.389 176.094 0.032 0.000 1.036 251 V CA -0.356 62.001 62.300 0.096 0.000 0.880 251 V CB 0.736 32.690 31.823 0.218 0.000 0.991 251 V HN 0.907 nan 8.190 nan 0.000 0.460 252 S N 2.330 118.025 115.700 -0.009 0.000 3.858 252 S HA -0.179 4.291 4.470 0.001 0.000 0.356 252 S C 0.219 174.694 174.600 -0.209 0.000 1.013 252 S CA 0.529 58.660 58.200 -0.114 0.000 1.083 252 S CB -1.176 61.927 63.200 -0.162 0.000 0.883 252 S HN 1.068 nan 8.310 nan 0.000 0.475 253 C N 3.332 122.525 119.300 -0.178 0.000 2.227 253 C HA 0.429 4.889 4.460 0.001 0.000 0.333 253 C C 0.026 174.821 174.990 -0.324 0.000 1.145 253 C CA -1.965 56.934 59.018 -0.198 0.000 1.643 253 C CB -0.167 27.410 27.740 -0.271 0.000 2.185 253 C HN 0.468 nan 8.230 nan 0.000 0.497 254 P HA -0.207 nan 4.420 nan 0.000 0.216 254 P C 1.174 177.964 177.300 -0.850 0.000 1.157 254 P CA 1.962 64.525 63.100 -0.895 0.000 0.880 254 P CB 0.330 30.939 31.700 -1.820 0.000 0.791 255 E N 0.076 119.807 120.200 -0.781 0.000 2.049 255 E HA -0.216 4.134 4.350 0.001 0.000 0.198 255 E C 2.259 178.751 176.600 -0.179 0.000 1.007 255 E CA 1.543 57.695 56.400 -0.414 0.000 0.809 255 E CB -0.818 28.801 29.700 -0.135 0.000 0.749 255 E HN 0.451 nan 8.360 nan 0.000 0.450 256 E N 0.079 120.196 120.200 -0.138 0.000 2.051 256 E HA -0.200 4.151 4.350 0.001 0.000 0.192 256 E C 1.909 178.476 176.600 -0.055 0.000 0.991 256 E CA 1.126 57.521 56.400 -0.008 0.000 0.799 256 E CB 0.019 29.744 29.700 0.041 0.000 0.748 256 E HN 0.137 nan 8.360 nan 0.000 0.449 257 I N 1.388 121.862 120.570 -0.161 0.000 2.163 257 I HA -0.255 3.916 4.170 0.001 0.000 0.243 257 I C 2.627 178.559 176.117 -0.309 0.000 1.085 257 I CA 1.432 62.604 61.300 -0.213 0.000 1.347 257 I CB -1.762 36.117 38.000 -0.202 0.000 1.044 257 I HN 0.167 nan 8.210 nan 0.000 0.408 258 A N 0.407 123.094 122.820 -0.221 0.000 1.940 258 A HA -0.263 4.058 4.320 0.001 0.000 0.219 258 A C 2.280 179.812 177.584 -0.087 0.000 1.176 258 A CA 1.675 53.638 52.037 -0.123 0.000 0.631 258 A CB -0.965 18.095 19.000 0.101 0.000 0.814 258 A HN 0.411 nan 8.150 nan 0.000 0.446 259 F N 0.102 119.952 119.950 -0.167 0.000 2.270 259 F HA 0.028 4.556 4.527 0.001 0.000 0.295 259 F C 2.272 177.977 175.800 -0.159 0.000 1.087 259 F CA 0.966 58.898 58.000 -0.114 0.000 1.365 259 F CB -0.103 38.852 39.000 -0.075 0.000 1.056 259 F HN 0.017 nan 8.300 nan 0.000 0.506 260 R N 1.037 121.389 120.500 -0.246 0.000 2.081 260 R HA -0.089 4.252 4.340 0.001 0.000 0.235 260 R C 1.630 177.692 176.300 -0.397 0.000 1.131 260 R CA 1.357 57.256 56.100 -0.336 0.000 0.960 260 R CB -0.871 29.312 30.300 -0.195 0.000 0.856 260 R HN 0.336 nan 8.270 nan 0.000 0.436 261 K N 1.096 121.190 120.400 -0.510 0.000 2.437 261 K HA 0.106 4.426 4.320 0.001 0.000 0.198 261 K C -0.182 176.149 176.600 -0.448 0.000 1.024 261 K CA -0.180 55.764 56.287 -0.571 0.000 1.148 261 K CB 0.136 32.057 32.500 -0.966 0.000 0.860 261 K HN 0.126 nan 8.250 nan 0.000 0.515 262 N N 0.226 118.719 118.700 -0.344 0.000 2.747 262 N HA -0.210 4.531 4.740 0.001 0.000 0.249 262 N C 0.146 175.747 175.510 0.152 0.000 1.107 262 N CA 0.904 53.883 53.050 -0.118 0.000 0.707 262 N CB -1.796 36.646 38.487 -0.075 0.000 1.054 262 N HN 0.358 nan 8.380 nan 0.000 0.555 263 F N 0.232 120.198 119.950 0.027 0.000 2.416 263 F HA 0.140 4.667 4.527 0.001 0.000 0.296 263 F C 1.634 177.495 175.800 0.102 0.000 1.099 263 F CA 0.145 58.184 58.000 0.064 0.000 1.427 263 F CB 0.237 39.285 39.000 0.080 0.000 1.079 263 F HN 0.123 nan 8.300 nan 0.000 0.536 264 I N -1.719 119.033 120.570 0.302 0.000 2.969 264 I HA 0.425 4.596 4.170 0.001 0.000 0.307 264 I C -1.163 175.148 176.117 0.322 0.000 1.149 264 I CA -1.249 60.217 61.300 0.276 0.000 1.008 264 I CB 2.030 40.204 38.000 0.290 0.000 1.232 264 I HN -0.118 nan 8.210 nan 0.000 0.435 265 N N 2.953 121.825 118.700 0.287 0.000 2.538 265 N HA 0.602 5.342 4.740 0.001 0.000 0.292 265 N C 0.769 176.452 175.510 0.289 0.000 1.262 265 N CA -0.208 53.057 53.050 0.358 0.000 0.976 265 N CB 1.080 39.690 38.487 0.204 0.000 1.161 265 N HN 0.773 nan 8.380 nan 0.000 0.598 266 A N -0.872 122.086 122.820 0.231 0.000 1.972 266 A HA -0.175 4.145 4.320 0.001 0.000 0.219 266 A C 1.964 179.491 177.584 -0.095 0.000 1.169 266 A CA 1.330 53.267 52.037 -0.166 0.000 0.635 266 A CB -0.924 18.028 19.000 -0.080 0.000 0.810 266 A HN 0.690 nan 8.150 nan 0.000 0.446 267 Q N 0.120 119.924 119.800 0.006 0.000 2.061 267 Q HA -0.202 4.138 4.340 0.001 0.000 0.204 267 Q C 2.234 178.242 176.000 0.013 0.000 0.984 267 Q CA 2.180 57.989 55.803 0.009 0.000 0.846 267 Q CB -0.434 28.325 28.738 0.033 0.000 0.902 267 Q HN 0.821 nan 8.270 nan 0.000 0.421 268 Q N -0.465 119.362 119.800 0.044 0.000 2.084 268 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 268 Q C 2.163 178.194 176.000 0.052 0.000 0.978 268 Q CA 1.482 57.326 55.803 0.069 0.000 0.844 268 Q CB -0.229 28.579 28.738 0.118 0.000 0.898 268 Q HN 0.212 nan 8.270 nan 0.000 0.426 269 V N 1.577 121.481 119.914 -0.017 0.000 2.255 269 V HA -0.292 3.828 4.120 0.001 0.000 0.247 269 V C 2.235 178.300 176.094 -0.048 0.000 1.051 269 V CA 1.859 64.112 62.300 -0.079 0.000 1.018 269 V CB -0.530 31.082 31.823 -0.351 0.000 0.641 269 V HN 0.328 nan 8.190 nan 0.000 0.445 270 I N -0.243 120.283 120.570 -0.073 0.000 2.208 270 I HA -0.291 3.880 4.170 0.001 0.000 0.245 270 I C 2.582 178.703 176.117 0.007 0.000 1.097 270 I CA 2.019 63.296 61.300 -0.039 0.000 1.363 270 I CB -0.366 37.608 38.000 -0.044 0.000 1.051 270 I HN 0.424 nan 8.210 nan 0.000 0.413 271 E N 1.130 121.343 120.200 0.022 0.000 2.072 271 E HA -0.199 4.151 4.350 0.001 0.000 0.191 271 E C 2.350 178.990 176.600 0.066 0.000 0.985 271 E CA 1.020 57.443 56.400 0.039 0.000 0.801 271 E CB 0.013 29.737 29.700 0.041 0.000 0.750 271 E HN 0.445 nan 8.360 nan 0.000 0.452 272 L N 0.359 121.640 121.223 0.096 0.000 2.083 272 L HA -0.144 4.197 4.340 0.001 0.000 0.209 272 L C 2.632 179.595 176.870 0.155 0.000 1.083 272 L CA 1.074 56.008 54.840 0.156 0.000 0.752 272 L CB -0.418 41.787 42.059 0.243 0.000 0.899 272 L HN 0.185 nan 8.230 nan 0.000 0.433 273 A N 0.377 123.265 122.820 0.114 0.000 1.933 273 A HA -0.100 4.220 4.320 0.001 0.000 0.218 273 A C 2.408 180.049 177.584 0.094 0.000 1.175 273 A CA 1.527 53.632 52.037 0.112 0.000 0.628 273 A CB -1.303 17.729 19.000 0.053 0.000 0.814 273 A HN 0.432 nan 8.150 nan 0.000 0.444 274 G N 0.720 109.559 108.800 0.065 0.000 2.719 274 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 274 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 274 G C -0.201 174.731 174.900 0.054 0.000 1.234 274 G CA 1.524 46.654 45.100 0.050 0.000 0.788 274 G HN 0.509 nan 8.290 nan 0.000 0.619 275 P HA -0.003 nan 4.420 nan 0.000 0.221 275 P C 1.544 178.876 177.300 0.054 0.000 1.145 275 P CA 0.860 63.989 63.100 0.048 0.000 0.795 275 P CB -0.119 31.609 31.700 0.048 0.000 0.775 276 L N -1.506 119.771 121.223 0.090 0.000 2.607 276 L HA 0.135 4.476 4.340 0.001 0.000 0.228 276 L C 2.004 178.946 176.870 0.120 0.000 1.123 276 L CA 0.406 55.313 54.840 0.113 0.000 0.890 276 L CB -0.704 41.487 42.059 0.219 0.000 1.103 276 L HN 0.007 nan 8.230 nan 0.000 0.468 277 S N -0.486 115.266 115.700 0.087 0.000 2.447 277 S HA -0.132 4.339 4.470 0.001 0.000 0.233 277 S C 1.646 176.280 174.600 0.058 0.000 1.006 277 S CA 0.518 58.761 58.200 0.073 0.000 0.957 277 S CB -0.287 62.942 63.200 0.050 0.000 0.773 277 S HN 0.377 nan 8.310 nan 0.000 0.507 278 K N 1.956 122.382 120.400 0.044 0.000 2.633 278 K HA -0.003 4.317 4.320 0.001 0.000 0.193 278 K C 0.126 176.747 176.600 0.035 0.000 1.033 278 K CA 0.606 56.911 56.287 0.031 0.000 0.980 278 K CB -0.484 32.026 32.500 0.017 0.000 0.800 278 K HN 0.852 nan 8.250 nan 0.000 0.493 279 N N -3.197 115.537 118.700 0.057 0.000 3.106 279 N HA -0.014 4.727 4.740 0.001 0.000 0.253 279 N C -0.149 175.418 175.510 0.094 0.000 1.506 279 N CA -0.722 52.364 53.050 0.060 0.000 0.876 279 N CB 0.477 38.988 38.487 0.039 0.000 1.452 279 N HN -0.249 nan 8.380 nan 0.000 0.542 280 D N -1.280 119.174 120.400 0.090 0.000 2.172 280 D HA -0.244 4.396 4.640 0.001 0.000 0.196 280 D C 1.174 177.555 176.300 0.134 0.000 0.999 280 D CA 1.577 55.641 54.000 0.106 0.000 0.856 280 D CB -0.153 40.703 40.800 0.093 0.000 0.934 280 D HN 0.515 nan 8.370 nan 0.000 0.453 281 Y N 0.035 120.346 120.300 0.018 0.000 2.151 281 Y HA -0.173 4.377 4.550 0.001 0.000 0.284 281 Y C 2.253 178.200 175.900 0.078 0.000 1.166 281 Y CA 2.127 60.240 58.100 0.023 0.000 1.163 281 Y CB -0.457 37.996 38.460 -0.010 0.000 0.974 281 Y HN 0.070 nan 8.280 nan 0.000 0.511 282 G N -0.778 108.170 108.800 0.246 0.000 2.404 282 G HA2 -0.192 3.769 3.960 0.001 0.000 0.213 282 G HA3 -0.192 3.769 3.960 0.001 0.000 0.213 282 G C 1.552 176.510 174.900 0.097 0.000 1.189 282 G CA 0.686 45.888 45.100 0.169 0.000 0.796 282 G HN 0.250 nan 8.290 nan 0.000 0.532 283 K N -0.321 120.132 120.400 0.089 0.000 2.074 283 K HA -0.144 4.176 4.320 0.001 0.000 0.209 283 K C 2.040 178.666 176.600 0.044 0.000 1.048 283 K CA 1.313 57.633 56.287 0.055 0.000 0.926 283 K CB -0.574 31.960 32.500 0.058 0.000 0.713 283 K HN 0.422 nan 8.250 nan 0.000 0.444 284 Y N 1.274 121.542 120.300 -0.055 0.000 2.053 284 Y HA -0.270 4.280 4.550 0.001 0.000 0.277 284 Y C 1.663 177.499 175.900 -0.107 0.000 1.159 284 Y CA 1.750 59.798 58.100 -0.086 0.000 1.125 284 Y CB -0.276 38.103 38.460 -0.136 0.000 0.969 284 Y HN -0.063 nan 8.280 nan 0.000 0.492 285 L N -0.413 120.825 121.223 0.026 0.000 2.042 285 L HA -0.272 4.069 4.340 0.001 0.000 0.210 285 L C 2.499 179.266 176.870 -0.170 0.000 1.076 285 L CA 1.341 56.127 54.840 -0.091 0.000 0.749 285 L CB -0.750 41.290 42.059 -0.031 0.000 0.893 285 L HN 0.329 nan 8.230 nan 0.000 0.432 286 L N -0.161 120.999 121.223 -0.104 0.000 2.093 286 L HA -0.210 4.130 4.340 0.001 0.000 0.208 286 L C 2.685 179.477 176.870 -0.131 0.000 1.085 286 L CA 1.327 56.106 54.840 -0.101 0.000 0.755 286 L CB -0.404 41.627 42.059 -0.047 0.000 0.904 286 L HN 0.267 nan 8.230 nan 0.000 0.435 287 K N 0.282 120.589 120.400 -0.155 0.000 2.167 287 K HA -0.140 4.180 4.320 0.001 0.000 0.203 287 K C 2.182 178.647 176.600 -0.225 0.000 1.052 287 K CA 0.735 56.922 56.287 -0.167 0.000 0.956 287 K CB 0.056 32.457 32.500 -0.165 0.000 0.735 287 K HN 0.154 nan 8.250 nan 0.000 0.451 288 M N 1.204 120.606 119.600 -0.330 0.000 2.374 288 M HA -0.070 4.411 4.480 0.001 0.000 0.264 288 M C 0.290 176.475 176.300 -0.192 0.000 1.067 288 M CA 0.956 56.064 55.300 -0.320 0.000 1.103 288 M CB 0.239 32.601 32.600 -0.397 0.000 1.402 288 M HN 0.020 nan 8.290 nan 0.000 0.444 289 V N 0.000 119.780 119.914 -0.224 0.000 2.409 289 V HA 0.000 4.120 4.120 0.001 0.000 0.244 289 V CA 0.000 62.184 62.300 -0.193 0.000 1.235 289 V CB 0.000 31.574 31.823 -0.416 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556