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 1hxm_1_F DATA FIRST_RESID 1 DATA SEQUENCE AGHLEQPQIS STKTLSKTAR LEcVVSGITI SATSVYWYRE RPGEVIQFLV DATA SEQUENCE SISYDGTVRK ESGIPSGKFE VDRIPETSTS TLTIHNVEKQ DIATYYcALW DATA SEQUENCE EAQQELGKKI KVFGPGTKLI ITDKQLDADV SPKPTIFLPS IAETKLQKAG DATA SEQUENCE TYLcLLEKFF PDVIKIHWEE KKSNTILGSQ EGNTMKTNDT YMKFSWLTVP DATA SEQUENCE EKSLDKEHRc IVRHENNKNG VDQEIIFPPI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 G N -0.289 108.534 108.800 0.038 0.000 2.588 2 G HA2 0.548 4.507 3.960 -0.000 0.000 0.278 2 G HA3 0.548 4.507 3.960 -0.000 0.000 0.278 2 G C -0.282 174.661 174.900 0.072 0.000 1.307 2 G CA 0.533 45.641 45.100 0.013 0.000 1.016 2 G HN 1.657 nan 8.290 nan 0.000 0.503 3 H N -3.117 115.942 119.070 -0.019 0.000 3.003 3 H HA 0.575 5.131 4.556 -0.000 0.000 0.327 3 H C -1.403 173.906 175.328 -0.032 0.000 1.353 3 H CA -1.184 54.849 56.048 -0.026 0.000 1.142 3 H CB 0.802 30.550 29.762 -0.022 0.000 1.864 3 H HN 0.422 nan 8.280 nan 0.000 0.529 4 L N 1.451 122.708 121.223 0.057 0.000 2.317 4 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 4 L C -0.327 176.606 176.870 0.104 0.000 1.024 4 L CA -0.714 54.120 54.840 -0.009 0.000 0.810 4 L CB 1.715 43.737 42.059 -0.061 0.000 1.240 4 L HN 0.671 nan 8.230 nan 0.000 0.427 5 E N 2.686 122.919 120.200 0.055 0.000 2.212 5 E HA 0.435 4.785 4.350 -0.000 0.000 0.268 5 E C -1.207 175.418 176.600 0.042 0.000 0.902 5 E CA -0.759 55.691 56.400 0.084 0.000 0.779 5 E CB 2.354 32.116 29.700 0.103 0.000 1.172 5 E HN 0.480 nan 8.360 nan 0.000 0.409 6 Q N 2.134 121.962 119.800 0.046 0.000 2.771 6 Q HA 0.189 4.529 4.340 -0.000 0.000 0.247 6 Q C -2.139 173.884 176.000 0.039 0.000 0.986 6 Q CA -1.643 54.192 55.803 0.054 0.000 0.713 6 Q CB 1.557 30.332 28.738 0.062 0.000 1.241 6 Q HN 0.328 nan 8.270 nan 0.000 0.488 7 P HA -0.227 nan 4.420 nan 0.000 0.216 7 P C -0.300 177.002 177.300 0.003 0.000 1.153 7 P CA 1.226 64.337 63.100 0.018 0.000 0.858 7 P CB 0.286 31.999 31.700 0.022 0.000 0.789 8 Q N -0.167 119.639 119.800 0.010 0.000 2.337 8 Q HA 0.029 4.369 4.340 -0.000 0.000 0.255 8 Q C 1.059 177.044 176.000 -0.024 0.000 1.205 8 Q CA -0.269 55.528 55.803 -0.010 0.000 0.902 8 Q CB 0.140 28.880 28.738 0.003 0.000 1.433 8 Q HN 0.138 nan 8.270 nan 0.000 0.471 9 I N 0.666 121.202 120.570 -0.056 0.000 2.264 9 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 9 I C 1.006 177.078 176.117 -0.074 0.000 1.111 9 I CA 1.368 62.627 61.300 -0.068 0.000 1.382 9 I CB -0.728 37.212 38.000 -0.100 0.000 1.060 9 I HN 0.564 nan 8.210 nan 0.000 0.418 10 S N -1.701 113.945 115.700 -0.091 0.000 2.588 10 S HA 0.470 4.939 4.470 -0.000 0.000 0.269 10 S C -0.579 173.981 174.600 -0.066 0.000 1.157 10 S CA -0.747 57.407 58.200 -0.076 0.000 0.824 10 S CB 2.549 65.680 63.200 -0.114 0.000 1.126 10 S HN 0.028 nan 8.310 nan 0.000 0.464 11 S N 0.852 116.530 115.700 -0.036 0.000 2.756 11 S HA 0.642 5.112 4.470 -0.000 0.000 0.303 11 S C -1.011 173.586 174.600 -0.004 0.000 1.135 11 S CA -0.381 57.802 58.200 -0.028 0.000 1.066 11 S CB 0.868 64.046 63.200 -0.035 0.000 1.008 11 S HN 0.786 nan 8.310 nan 0.000 0.482 12 T N 6.185 120.749 114.554 0.016 0.000 2.767 12 T HA 0.559 4.909 4.350 -0.000 0.000 0.288 12 T C -0.556 174.178 174.700 0.055 0.000 0.963 12 T CA -0.722 61.416 62.100 0.063 0.000 1.019 12 T CB 0.807 69.757 68.868 0.137 0.000 0.923 12 T HN 0.380 nan 8.240 nan 0.000 0.468 13 K N 2.046 122.477 120.400 0.051 0.000 2.477 13 K HA 0.573 4.893 4.320 -0.000 0.000 0.255 13 K C 0.087 176.711 176.600 0.040 0.000 0.952 13 K CA -0.768 55.539 56.287 0.033 0.000 0.826 13 K CB 2.050 34.553 32.500 0.005 0.000 1.331 13 K HN 0.753 nan 8.250 nan 0.000 0.437 14 T N -1.221 113.350 114.554 0.028 0.000 2.934 14 T HA 0.500 4.850 4.350 -0.000 0.000 0.283 14 T C 0.449 175.159 174.700 0.015 0.000 1.005 14 T CA -0.805 61.310 62.100 0.026 0.000 1.041 14 T CB 0.502 69.381 68.868 0.018 0.000 1.042 14 T HN 0.218 nan 8.240 nan 0.000 0.505 15 L N 2.535 123.767 121.223 0.015 0.000 2.558 15 L HA 0.074 4.414 4.340 -0.000 0.000 0.301 15 L C 1.644 178.514 176.870 -0.001 0.000 1.267 15 L CA 1.351 56.195 54.840 0.008 0.000 0.854 15 L CB -0.591 41.473 42.059 0.008 0.000 1.103 15 L HN 1.113 nan 8.230 nan 0.000 0.522 16 S N -1.938 113.758 115.700 -0.007 0.000 2.361 16 S HA -0.188 4.281 4.470 -0.000 0.000 0.247 16 S C 0.713 175.306 174.600 -0.011 0.000 1.218 16 S CA 1.240 59.433 58.200 -0.012 0.000 1.502 16 S CB -1.031 62.162 63.200 -0.011 0.000 1.893 16 S HN 0.620 nan 8.310 nan 0.000 0.610 17 K N 1.853 122.247 120.400 -0.009 0.000 2.187 17 K HA 0.442 4.762 4.320 -0.000 0.000 0.247 17 K C 0.600 177.191 176.600 -0.015 0.000 1.019 17 K CA 0.504 56.786 56.287 -0.009 0.000 0.893 17 K CB 0.389 32.884 32.500 -0.007 0.000 1.025 17 K HN 0.427 nan 8.250 nan 0.000 0.500 18 T N -0.856 113.690 114.554 -0.014 0.000 2.809 18 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 18 T C -0.762 173.894 174.700 -0.074 0.000 0.992 18 T CA -0.737 61.345 62.100 -0.030 0.000 0.957 18 T CB 0.768 69.666 68.868 0.049 0.000 0.942 18 T HN 0.474 nan 8.240 nan 0.000 0.439 19 A N 4.915 127.659 122.820 -0.127 0.000 2.293 19 A HA 0.847 5.167 4.320 -0.000 0.000 0.302 19 A C -0.024 177.441 177.584 -0.197 0.000 1.119 19 A CA -0.892 51.058 52.037 -0.145 0.000 0.823 19 A CB 0.711 19.614 19.000 -0.160 0.000 1.097 19 A HN 0.907 nan 8.150 nan 0.000 0.491 20 R N 1.278 121.680 120.500 -0.163 0.000 2.468 20 R HA 0.409 4.749 4.340 -0.000 0.000 0.302 20 R C -1.851 174.364 176.300 -0.142 0.000 1.041 20 R CA -0.641 55.356 56.100 -0.171 0.000 0.899 20 R CB 1.231 31.464 30.300 -0.112 0.000 1.167 20 R HN 0.433 nan 8.270 nan 0.000 0.483 21 L N 2.770 123.870 121.223 -0.205 0.000 2.282 21 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 21 L C 0.449 177.355 176.870 0.059 0.000 1.033 21 L CA -0.188 54.597 54.840 -0.091 0.000 0.807 21 L CB 1.142 43.104 42.059 -0.162 0.000 1.209 21 L HN 0.472 nan 8.230 nan 0.000 0.423 22 E N 1.468 121.766 120.200 0.163 0.000 2.227 22 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 22 E C -1.046 175.731 176.600 0.295 0.000 0.990 22 E CA -0.598 55.939 56.400 0.228 0.000 0.856 22 E CB 2.459 32.227 29.700 0.113 0.000 1.159 22 E HN 0.544 nan 8.360 nan 0.000 0.401 23 c N 2.117 120.861 118.600 0.240 0.000 2.516 23 c HA 0.492 5.062 4.570 -0.000 0.000 0.338 23 c C -1.037 173.075 174.090 0.037 0.000 1.132 23 c CA -0.477 55.891 56.329 0.066 0.000 1.310 23 c CB -0.061 42.364 42.510 -0.141 0.000 1.898 23 c HN 0.568 nan 8.230 nan 0.000 0.452 24 V N 6.375 126.294 119.914 0.008 0.000 2.409 24 V HA 0.846 4.965 4.120 -0.000 0.000 0.291 24 V C -0.074 175.986 176.094 -0.056 0.000 1.020 24 V CA -0.313 61.982 62.300 -0.008 0.000 0.848 24 V CB 1.016 32.842 31.823 0.005 0.000 0.990 24 V HN 1.170 nan 8.190 nan 0.000 0.430 25 V N 3.347 123.219 119.914 -0.070 0.000 2.716 25 V HA 1.020 5.140 4.120 -0.000 0.000 0.304 25 V C 0.093 176.099 176.094 -0.146 0.000 1.053 25 V CA 0.487 62.714 62.300 -0.120 0.000 0.984 25 V CB 1.328 33.098 31.823 -0.089 0.000 1.021 25 V HN 1.723 nan 8.190 nan 0.000 0.467 26 S N 1.409 116.965 115.700 -0.240 0.000 2.550 26 S HA 0.780 5.250 4.470 -0.000 0.000 0.270 26 S C 0.515 174.987 174.600 -0.213 0.000 1.145 26 S CA 0.083 58.153 58.200 -0.217 0.000 0.852 26 S CB 1.130 64.173 63.200 -0.260 0.000 1.119 26 S HN 2.698 nan 8.310 nan 0.000 0.465 27 G N 0.472 109.206 108.800 -0.110 0.000 2.184 27 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.264 27 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.264 27 G C -0.091 174.781 174.900 -0.047 0.000 0.975 27 G CA 0.634 45.697 45.100 -0.062 0.000 0.642 27 G HN 1.005 nan 8.290 nan 0.000 0.536 28 I N -0.598 119.937 120.570 -0.057 0.000 3.102 28 I HA 0.578 4.747 4.170 -0.000 0.000 0.310 28 I C -0.191 175.908 176.117 -0.030 0.000 1.246 28 I CA -0.432 60.846 61.300 -0.036 0.000 0.979 28 I CB 1.693 39.672 38.000 -0.036 0.000 1.267 28 I HN 0.121 nan 8.210 nan 0.000 0.451 29 T N 2.991 117.535 114.554 -0.015 0.000 2.770 29 T HA 0.497 4.847 4.350 -0.000 0.000 0.283 29 T C 1.183 175.885 174.700 0.003 0.000 0.988 29 T CA -0.511 61.584 62.100 -0.008 0.000 0.957 29 T CB 0.341 69.205 68.868 -0.006 0.000 0.930 29 T HN 0.329 nan 8.240 nan 0.000 0.443 30 I N 4.638 125.212 120.570 0.008 0.000 2.176 30 I HA -0.188 3.982 4.170 -0.000 0.000 0.219 30 I C 2.591 178.736 176.117 0.046 0.000 0.989 30 I CA 1.483 62.798 61.300 0.025 0.000 1.312 30 I CB -1.733 36.283 38.000 0.026 0.000 1.024 30 I HN 0.635 nan 8.210 nan 0.000 0.381 31 S N 0.666 116.396 115.700 0.050 0.000 2.478 31 S HA -0.258 4.212 4.470 -0.000 0.000 0.256 31 S C 1.930 176.576 174.600 0.077 0.000 1.003 31 S CA 1.394 59.638 58.200 0.074 0.000 0.976 31 S CB -0.952 62.281 63.200 0.055 0.000 0.751 31 S HN 0.701 nan 8.310 nan 0.000 0.513 32 A N 0.721 123.557 122.820 0.027 0.000 1.984 32 A HA 0.213 4.533 4.320 -0.000 0.000 0.214 32 A C 1.453 178.989 177.584 -0.079 0.000 1.173 32 A CA 1.020 53.028 52.037 -0.048 0.000 0.673 32 A CB -0.129 18.841 19.000 -0.050 0.000 0.830 32 A HN 0.562 nan 8.150 nan 0.000 0.453 33 T N -3.638 110.939 114.554 0.039 0.000 2.883 33 T HA 0.633 4.983 4.350 -0.000 0.000 0.284 33 T C -0.273 174.549 174.700 0.202 0.000 1.041 33 T CA -0.504 61.663 62.100 0.111 0.000 1.007 33 T CB 1.507 70.442 68.868 0.111 0.000 1.220 33 T HN -0.031 nan 8.240 nan 0.000 0.552 34 S N 0.266 116.112 115.700 0.244 0.000 2.525 34 S HA 0.610 5.080 4.470 -0.000 0.000 0.290 34 S C -0.405 174.263 174.600 0.113 0.000 1.152 34 S CA -0.745 57.544 58.200 0.148 0.000 1.072 34 S CB 1.311 64.549 63.200 0.064 0.000 1.027 34 S HN 0.640 nan 8.310 nan 0.000 0.500 35 V N 3.848 123.772 119.914 0.018 0.000 2.383 35 V HA 0.358 4.478 4.120 -0.000 0.000 0.275 35 V C -0.989 175.090 176.094 -0.026 0.000 1.036 35 V CA -0.383 61.925 62.300 0.014 0.000 0.889 35 V CB 0.140 31.971 31.823 0.012 0.000 0.985 35 V HN 0.793 nan 8.190 nan 0.000 0.459 36 Y N 2.721 122.969 120.300 -0.087 0.000 2.496 36 Y HA 0.556 5.106 4.550 -0.000 0.000 0.331 36 Y C -0.473 175.366 175.900 -0.101 0.000 1.140 36 Y CA -0.514 57.590 58.100 0.006 0.000 1.166 36 Y CB 1.969 40.427 38.460 -0.003 0.000 1.249 36 Y HN 0.582 nan 8.280 nan 0.000 0.479 37 W N 1.860 123.246 121.300 0.144 0.000 2.756 37 W HA 0.470 5.130 4.660 0.000 0.000 0.333 37 W C -1.657 174.862 176.519 -0.001 0.000 1.025 37 W CA -0.752 56.649 57.345 0.094 0.000 1.246 37 W CB 0.923 30.375 29.460 -0.013 0.000 1.358 37 W HN 0.360 nan 8.180 nan 0.000 0.444 38 Y N 2.153 122.694 120.300 0.402 0.000 2.420 38 Y HA 0.583 5.133 4.550 0.000 0.000 0.334 38 Y C 0.392 176.452 175.900 0.267 0.000 1.094 38 Y CA -1.156 57.140 58.100 0.326 0.000 1.126 38 Y CB 1.786 40.469 38.460 0.372 0.000 1.217 38 Y HN 0.220 nan 8.280 nan 0.000 0.462 39 R N 2.264 122.908 120.500 0.240 0.000 2.480 39 R HA 0.311 4.650 4.340 -0.000 0.000 0.306 39 R C -1.298 175.001 176.300 -0.002 0.000 0.958 39 R CA -0.571 55.483 56.100 -0.078 0.000 0.861 39 R CB 1.183 31.353 30.300 -0.217 0.000 1.171 39 R HN 0.839 nan 8.270 nan 0.000 0.445 40 E N 4.533 124.694 120.200 -0.064 0.000 2.376 40 E HA 0.183 4.533 4.350 -0.000 0.000 0.236 40 E C -0.843 175.724 176.600 -0.055 0.000 0.962 40 E CA -0.785 55.633 56.400 0.029 0.000 0.768 40 E CB 0.597 30.415 29.700 0.197 0.000 1.236 40 E HN 0.384 nan 8.360 nan 0.000 0.431 41 R N 3.035 123.509 120.500 -0.044 0.000 2.734 41 R HA 0.138 4.478 4.340 -0.000 0.000 0.266 41 R C -2.175 174.122 176.300 -0.006 0.000 1.044 41 R CA -1.131 54.951 56.100 -0.029 0.000 1.128 41 R CB 0.271 30.571 30.300 0.000 0.000 1.010 41 R HN 0.382 nan 8.270 nan 0.000 0.461 42 P HA 0.052 nan 4.420 nan 0.000 0.271 42 P C 0.189 177.496 177.300 0.013 0.000 1.220 42 P CA 0.620 63.725 63.100 0.008 0.000 0.768 42 P CB 1.077 32.785 31.700 0.013 0.000 0.848 43 G N 2.571 111.379 108.800 0.012 0.000 2.320 43 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 43 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 43 G C 0.261 175.169 174.900 0.014 0.000 1.033 43 G CA 0.108 45.216 45.100 0.013 0.000 0.620 43 G HN 0.572 nan 8.290 nan 0.000 0.517 44 E N -0.485 119.725 120.200 0.016 0.000 2.622 44 E HA 0.584 4.933 4.350 -0.000 0.000 0.255 44 E C 0.071 176.682 176.600 0.019 0.000 1.313 44 E CA -0.139 56.273 56.400 0.020 0.000 1.011 44 E CB 1.855 31.570 29.700 0.024 0.000 1.173 44 E HN 0.341 nan 8.360 nan 0.000 0.601 45 V N 1.415 121.344 119.914 0.025 0.000 2.713 45 V HA 0.280 4.400 4.120 -0.000 0.000 0.307 45 V C -0.217 175.902 176.094 0.042 0.000 1.052 45 V CA -0.529 61.783 62.300 0.020 0.000 0.967 45 V CB 1.198 33.033 31.823 0.020 0.000 1.019 45 V HN 0.465 nan 8.190 nan 0.000 0.459 46 I N 5.075 125.660 120.570 0.025 0.000 2.752 46 I HA 0.139 4.308 4.170 -0.000 0.000 0.289 46 I C 0.279 176.498 176.117 0.169 0.000 1.197 46 I CA 0.834 62.179 61.300 0.074 0.000 1.432 46 I CB 0.247 38.200 38.000 -0.077 0.000 1.359 46 I HN 0.684 nan 8.210 nan 0.000 0.571 47 Q N 5.804 125.765 119.800 0.269 0.000 2.421 47 Q HA 0.377 4.717 4.340 -0.000 0.000 0.280 47 Q C -1.037 175.190 176.000 0.379 0.000 1.085 47 Q CA -0.897 55.095 55.803 0.314 0.000 0.807 47 Q CB 2.531 31.370 28.738 0.168 0.000 1.405 47 Q HN 0.546 nan 8.270 nan 0.000 0.419 48 F N 2.877 122.899 119.950 0.120 0.000 2.563 48 F HA 0.020 4.547 4.527 -0.000 0.000 0.363 48 F C -0.054 175.665 175.800 -0.134 0.000 1.123 48 F CA 0.081 57.928 58.000 -0.256 0.000 1.307 48 F CB 0.601 39.496 39.000 -0.175 0.000 1.115 48 F HN 0.660 nan 8.300 nan 0.000 0.592 49 L N 6.849 127.517 121.223 -0.925 0.000 2.783 49 L HA 0.430 4.770 4.340 -0.000 0.000 0.174 49 L C -0.388 175.751 176.870 -1.217 0.000 1.235 49 L CA 1.166 55.503 54.840 -0.837 0.000 0.862 49 L CB 0.464 42.225 42.059 -0.498 0.000 1.249 49 L HN 0.489 nan 8.230 nan 0.000 0.518 50 V N -2.272 117.081 119.914 -0.934 0.000 3.206 50 V HA 0.910 5.030 4.120 -0.000 0.000 0.305 50 V C -1.050 175.002 176.094 -0.070 0.000 1.257 50 V CA 0.009 61.981 62.300 -0.547 0.000 1.057 50 V CB 1.214 32.855 31.823 -0.303 0.000 1.075 50 V HN 0.543 nan 8.190 nan 0.000 0.443 51 S N 0.886 116.640 115.700 0.090 0.000 2.535 51 S HA 0.732 5.202 4.470 -0.000 0.000 0.272 51 S C -1.290 173.292 174.600 -0.030 0.000 1.149 51 S CA -0.509 57.716 58.200 0.042 0.000 0.888 51 S CB 1.719 64.804 63.200 -0.190 0.000 1.110 51 S HN 1.781 nan 8.310 nan 0.000 0.463 52 I N 2.662 123.207 120.570 -0.041 0.000 2.382 52 I HA 0.533 4.703 4.170 -0.000 0.000 0.285 52 I C 0.238 176.310 176.117 -0.075 0.000 1.007 52 I CA -0.104 61.174 61.300 -0.036 0.000 1.142 52 I CB 1.399 39.411 38.000 0.022 0.000 1.289 52 I HN 0.889 nan 8.210 nan 0.000 0.453 53 S N 4.924 120.551 115.700 -0.122 0.000 2.606 53 S HA 0.039 4.509 4.470 -0.000 0.000 0.257 53 S C 1.032 175.562 174.600 -0.115 0.000 1.327 53 S CA 0.129 58.234 58.200 -0.158 0.000 0.984 53 S CB 0.454 63.464 63.200 -0.317 0.000 0.941 53 S HN 0.628 nan 8.310 nan 0.000 0.576 54 Y N 0.174 120.471 120.300 -0.005 0.000 2.574 54 Y HA 0.142 4.692 4.550 0.000 0.000 0.294 54 Y C 1.029 176.931 175.900 0.003 0.000 1.142 54 Y CA 0.694 58.796 58.100 0.005 0.000 1.314 54 Y CB -0.727 37.740 38.460 0.011 0.000 0.991 54 Y HN 0.549 nan 8.280 nan 0.000 0.555 55 D N -0.808 119.333 120.400 -0.431 0.000 2.491 55 D HA 0.249 4.889 4.640 -0.000 0.000 0.228 55 D C 1.761 177.980 176.300 -0.136 0.000 1.183 55 D CA 0.013 53.865 54.000 -0.246 0.000 0.827 55 D CB -0.053 40.523 40.800 -0.373 0.000 0.989 55 D HN 0.444 nan 8.370 nan 0.000 0.494 56 G N 0.539 109.284 108.800 -0.092 0.000 2.257 56 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.267 56 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.267 56 G C 0.641 175.503 174.900 -0.064 0.000 0.984 56 G CA 0.822 45.891 45.100 -0.053 0.000 0.626 56 G HN 0.836 nan 8.290 nan 0.000 0.540 57 T N -1.392 113.100 114.554 -0.103 0.000 2.913 57 T HA 0.588 4.938 4.350 -0.000 0.000 0.297 57 T C -0.077 174.583 174.700 -0.067 0.000 1.029 57 T CA -0.009 62.041 62.100 -0.084 0.000 1.104 57 T CB 2.326 71.130 68.868 -0.107 0.000 0.964 57 T HN 0.918 nan 8.240 nan 0.000 0.532 58 V N 4.415 124.307 119.914 -0.036 0.000 2.483 58 V HA 0.563 4.682 4.120 -0.000 0.000 0.297 58 V C 0.156 176.254 176.094 0.006 0.000 1.027 58 V CA -1.128 61.161 62.300 -0.017 0.000 0.855 58 V CB 1.436 33.254 31.823 -0.010 0.000 0.995 58 V HN 1.102 nan 8.190 nan 0.000 0.424 59 R N 3.554 124.077 120.500 0.037 0.000 2.589 59 R HA 0.825 5.165 4.340 -0.000 0.000 0.293 59 R C -0.820 175.548 176.300 0.114 0.000 0.963 59 R CA -0.993 55.161 56.100 0.091 0.000 0.905 59 R CB 2.139 32.512 30.300 0.122 0.000 1.144 59 R HN 0.716 nan 8.270 nan 0.000 0.459 60 K N 1.048 121.491 120.400 0.072 0.000 2.259 60 K HA 0.301 4.621 4.320 -0.000 0.000 0.249 60 K C -0.757 175.858 176.600 0.026 0.000 0.942 60 K CA -1.047 55.206 56.287 -0.056 0.000 0.816 60 K CB 1.923 34.400 32.500 -0.038 0.000 1.155 60 K HN 0.518 nan 8.250 nan 0.000 0.428 61 E N 1.259 121.368 120.200 -0.153 0.000 2.438 61 E HA -0.055 4.295 4.350 -0.000 0.000 0.261 61 E C -0.593 176.052 176.600 0.076 0.000 1.103 61 E CA 0.322 56.760 56.400 0.063 0.000 0.959 61 E CB 0.742 30.402 29.700 -0.066 0.000 0.958 61 E HN 0.582 nan 8.360 nan 0.000 0.447 62 S N 1.845 117.613 115.700 0.114 0.000 2.549 62 S HA 0.382 4.852 4.470 -0.000 0.000 0.286 62 S C 1.062 175.702 174.600 0.066 0.000 1.314 62 S CA 0.827 59.077 58.200 0.084 0.000 1.062 62 S CB -0.286 62.965 63.200 0.084 0.000 0.865 62 S HN 1.007 nan 8.310 nan 0.000 0.498 63 G N 4.143 112.979 108.800 0.058 0.000 2.268 63 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.240 63 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.240 63 G C 0.247 175.186 174.900 0.066 0.000 1.010 63 G CA -0.005 45.129 45.100 0.057 0.000 0.618 63 G HN 0.725 nan 8.290 nan 0.000 0.516 64 I N 4.114 124.729 120.570 0.074 0.000 2.828 64 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 64 I C -0.685 175.491 176.117 0.098 0.000 1.206 64 I CA -1.237 60.135 61.300 0.119 0.000 1.420 64 I CB -0.401 37.669 38.000 0.118 0.000 1.368 64 I HN 0.160 nan 8.210 nan 0.000 0.556 65 P HA 0.047 nan 4.420 nan 0.000 0.273 65 P C -0.100 177.216 177.300 0.026 0.000 1.250 65 P CA -0.420 62.702 63.100 0.036 0.000 0.793 65 P CB 0.720 32.424 31.700 0.007 0.000 1.011 66 S N -0.752 114.951 115.700 0.006 0.000 2.576 66 S HA 0.400 4.870 4.470 -0.000 0.000 0.276 66 S C 1.215 175.802 174.600 -0.021 0.000 1.339 66 S CA 0.567 58.768 58.200 0.001 0.000 1.039 66 S CB -1.015 62.182 63.200 -0.004 0.000 0.902 66 S HN 0.879 nan 8.310 nan 0.000 0.516 67 G N 3.163 111.958 108.800 -0.008 0.000 2.379 67 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.297 67 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.297 67 G C 0.619 175.508 174.900 -0.018 0.000 1.004 67 G CA 1.125 46.218 45.100 -0.012 0.000 0.921 67 G HN 0.729 nan 8.290 nan 0.000 0.511 68 K N -0.982 119.369 120.400 -0.082 0.000 2.286 68 K HA 0.455 4.775 4.320 -0.000 0.000 0.203 68 K C 0.491 176.803 176.600 -0.480 0.000 1.078 68 K CA 0.447 56.536 56.287 -0.330 0.000 0.957 68 K CB 0.219 32.385 32.500 -0.558 0.000 1.018 68 K HN 0.244 nan 8.250 nan 0.000 0.484 69 F N 1.194 121.111 119.950 -0.056 0.000 2.507 69 F HA 0.523 5.050 4.527 0.000 0.000 0.327 69 F C -0.323 175.385 175.800 -0.152 0.000 1.068 69 F CA -0.769 57.132 58.000 -0.165 0.000 0.965 69 F CB 1.872 40.770 39.000 -0.171 0.000 1.192 69 F HN -0.142 nan 8.300 nan 0.000 0.476 70 E N 0.915 121.101 120.200 -0.024 0.000 2.308 70 E HA 0.640 4.990 4.350 -0.000 0.000 0.275 70 E C -1.727 174.790 176.600 -0.139 0.000 0.890 70 E CA -0.796 55.566 56.400 -0.064 0.000 0.754 70 E CB 3.161 32.828 29.700 -0.056 0.000 1.207 70 E HN 0.311 nan 8.360 nan 0.000 0.426 71 V N 1.336 121.196 119.914 -0.089 0.000 2.823 71 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 71 V C -0.624 175.463 176.094 -0.012 0.000 1.072 71 V CA -0.874 61.377 62.300 -0.080 0.000 0.937 71 V CB 2.067 33.872 31.823 -0.029 0.000 1.013 71 V HN 0.834 nan 8.190 nan 0.000 0.430 72 D N 2.176 122.592 120.400 0.027 0.000 2.643 72 D HA 0.675 5.315 4.640 -0.000 0.000 0.283 72 D C -0.899 175.446 176.300 0.074 0.000 1.242 72 D CA -1.130 52.892 54.000 0.038 0.000 0.863 72 D CB 2.113 42.924 40.800 0.019 0.000 1.382 72 D HN 0.675 nan 8.370 nan 0.000 0.444 73 R N -0.124 120.410 120.500 0.057 0.000 2.531 73 R HA 0.609 4.949 4.340 -0.000 0.000 0.293 73 R C -1.318 175.008 176.300 0.044 0.000 1.124 73 R CA -0.629 55.509 56.100 0.063 0.000 0.945 73 R CB 0.512 30.850 30.300 0.063 0.000 1.195 73 R HN 0.387 nan 8.270 nan 0.000 0.433 74 I N 5.721 126.316 120.570 0.042 0.000 2.347 74 I HA 0.274 4.444 4.170 -0.000 0.000 0.283 74 I C -1.331 174.803 176.117 0.027 0.000 1.058 74 I CA -2.578 58.740 61.300 0.030 0.000 1.202 74 I CB 1.894 39.910 38.000 0.027 0.000 1.386 74 I HN 0.579 nan 8.210 nan 0.000 0.475 75 P HA -0.181 nan 4.420 nan 0.000 0.219 75 P C 0.739 178.047 177.300 0.014 0.000 1.146 75 P CA 1.449 64.561 63.100 0.020 0.000 0.808 75 P CB 0.391 32.104 31.700 0.023 0.000 0.779 76 E N -0.370 119.839 120.200 0.014 0.000 2.427 76 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 76 E C 1.326 177.932 176.600 0.010 0.000 1.028 76 E CA 1.277 57.684 56.400 0.011 0.000 0.864 76 E CB -0.548 29.158 29.700 0.011 0.000 0.813 76 E HN 0.411 nan 8.360 nan 0.000 0.514 77 T N -3.361 111.200 114.554 0.012 0.000 3.200 77 T HA 0.189 4.539 4.350 -0.000 0.000 0.284 77 T C 0.714 175.421 174.700 0.011 0.000 1.009 77 T CA 0.051 62.158 62.100 0.012 0.000 0.907 77 T CB 0.294 69.171 68.868 0.015 0.000 1.120 77 T HN -0.049 nan 8.240 nan 0.000 0.534 78 S N 0.884 116.589 115.700 0.009 0.000 3.365 78 S HA -0.190 4.280 4.470 -0.000 0.000 0.377 78 S C 0.255 174.860 174.600 0.008 0.000 1.043 78 S CA 1.180 59.382 58.200 0.003 0.000 1.101 78 S CB -1.693 61.499 63.200 -0.013 0.000 0.900 78 S HN 1.033 nan 8.310 nan 0.000 0.480 79 T N 0.328 114.898 114.554 0.026 0.000 2.876 79 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 79 T C -0.719 174.028 174.700 0.078 0.000 1.014 79 T CA 0.227 62.355 62.100 0.046 0.000 0.986 79 T CB 1.906 70.803 68.868 0.048 0.000 1.021 79 T HN 0.386 nan 8.240 nan 0.000 0.458 80 S N 2.481 118.257 115.700 0.127 0.000 2.503 80 S HA 0.731 5.200 4.470 -0.000 0.000 0.301 80 S C -0.835 173.958 174.600 0.323 0.000 1.087 80 S CA -0.434 57.895 58.200 0.215 0.000 1.042 80 S CB 1.215 64.576 63.200 0.268 0.000 1.043 80 S HN 0.811 nan 8.310 nan 0.000 0.489 81 T N 4.862 119.551 114.554 0.225 0.000 2.840 81 T HA 0.408 4.758 4.350 -0.000 0.000 0.287 81 T C -0.998 173.585 174.700 -0.195 0.000 0.991 81 T CA -0.446 61.704 62.100 0.084 0.000 0.964 81 T CB 1.078 69.949 68.868 0.006 0.000 0.954 81 T HN 0.553 nan 8.240 nan 0.000 0.438 82 L N 3.863 124.713 121.223 -0.621 0.000 2.276 82 L HA 0.575 4.915 4.340 -0.000 0.000 0.286 82 L C -0.125 176.409 176.870 -0.561 0.000 1.061 82 L CA 0.336 54.606 54.840 -0.950 0.000 0.807 82 L CB 0.818 41.758 42.059 -1.865 0.000 1.177 82 L HN 0.576 nan 8.230 nan 0.000 0.429 83 T N 6.891 121.196 114.554 -0.415 0.000 2.771 83 T HA 0.579 4.929 4.350 -0.000 0.000 0.281 83 T C -0.097 174.351 174.700 -0.420 0.000 0.982 83 T CA -0.074 61.788 62.100 -0.396 0.000 0.978 83 T CB 0.581 69.207 68.868 -0.402 0.000 0.930 83 T HN 0.438 nan 8.240 nan 0.000 0.447 84 I N 4.448 124.771 120.570 -0.412 0.000 2.390 84 I HA 0.286 4.456 4.170 -0.000 0.000 0.283 84 I C 0.181 176.076 176.117 -0.370 0.000 1.016 84 I CA -0.946 60.133 61.300 -0.369 0.000 1.151 84 I CB 0.839 38.681 38.000 -0.263 0.000 1.293 84 I HN 0.524 nan 8.210 nan 0.000 0.458 85 H N 4.534 123.464 119.070 -0.234 0.000 2.607 85 H HA 0.083 4.639 4.556 -0.000 0.000 0.367 85 H C 0.657 175.879 175.328 -0.178 0.000 1.181 85 H CA -0.148 55.791 56.048 -0.180 0.000 1.402 85 H CB 0.676 30.338 29.762 -0.167 0.000 1.474 85 H HN 0.593 nan 8.280 nan 0.000 0.596 86 N N 0.761 119.475 118.700 0.023 0.000 2.696 86 N HA -0.215 4.525 4.740 -0.000 0.000 0.271 86 N C -0.662 174.817 175.510 -0.052 0.000 0.997 86 N CA 0.332 53.366 53.050 -0.027 0.000 0.801 86 N CB -1.067 37.395 38.487 -0.041 0.000 0.913 86 N HN 0.371 nan 8.380 nan 0.000 0.557 87 V N 0.740 120.623 119.914 -0.051 0.000 2.901 87 V HA 0.108 4.228 4.120 -0.000 0.000 0.307 87 V C 0.785 176.867 176.094 -0.021 0.000 1.084 87 V CA 1.077 63.348 62.300 -0.048 0.000 1.184 87 V CB 0.603 32.403 31.823 -0.039 0.000 0.941 87 V HN 0.636 nan 8.190 nan 0.000 0.493 88 E N 3.550 123.748 120.200 -0.004 0.000 2.460 88 E HA 0.424 4.774 4.350 -0.000 0.000 0.277 88 E C 0.143 176.763 176.600 0.033 0.000 1.010 88 E CA -0.971 55.435 56.400 0.010 0.000 0.838 88 E CB 1.385 31.086 29.700 0.001 0.000 1.448 88 E HN 0.373 nan 8.360 nan 0.000 0.462 89 K N 0.043 120.463 120.400 0.034 0.000 2.074 89 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 89 K C 1.964 178.596 176.600 0.053 0.000 1.048 89 K CA 2.432 58.746 56.287 0.044 0.000 0.926 89 K CB -0.288 32.235 32.500 0.038 0.000 0.713 89 K HN 0.531 nan 8.250 nan 0.000 0.444 90 Q N 0.396 120.226 119.800 0.049 0.000 2.515 90 Q HA -0.071 4.268 4.340 -0.000 0.000 0.214 90 Q C 0.153 176.207 176.000 0.091 0.000 0.971 90 Q CA 0.892 56.731 55.803 0.060 0.000 0.952 90 Q CB 0.247 29.015 28.738 0.050 0.000 0.999 90 Q HN 0.176 nan 8.270 nan 0.000 0.524 91 D N 0.691 121.154 120.400 0.106 0.000 2.349 91 D HA 0.184 4.824 4.640 -0.000 0.000 0.214 91 D C 0.111 176.544 176.300 0.222 0.000 1.063 91 D CA -0.040 54.071 54.000 0.186 0.000 0.847 91 D CB 0.406 41.288 40.800 0.137 0.000 0.933 91 D HN 0.313 nan 8.370 nan 0.000 0.513 92 I N 1.587 122.238 120.570 0.136 0.000 2.587 92 I HA 0.245 4.414 4.170 -0.000 0.000 0.284 92 I C 0.502 176.666 176.117 0.079 0.000 1.134 92 I CA 0.155 61.525 61.300 0.117 0.000 1.410 92 I CB 0.337 38.382 38.000 0.076 0.000 1.392 92 I HN -0.082 nan 8.210 nan 0.000 0.545 93 A N 4.444 127.304 122.820 0.067 0.000 2.490 93 A HA 0.560 4.879 4.320 -0.000 0.000 0.292 93 A C -0.748 176.743 177.584 -0.154 0.000 1.047 93 A CA -0.665 51.313 52.037 -0.099 0.000 0.632 93 A CB 0.935 19.781 19.000 -0.256 0.000 1.323 93 A HN 0.428 nan 8.150 nan 0.000 0.448 94 T N 1.275 115.675 114.554 -0.256 0.000 2.767 94 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 94 T C -1.275 173.134 174.700 -0.485 0.000 0.973 94 T CA 0.406 62.330 62.100 -0.294 0.000 0.996 94 T CB 0.087 68.754 68.868 -0.334 0.000 0.927 94 T HN 0.339 nan 8.240 nan 0.000 0.456 95 Y N 2.271 122.464 120.300 -0.178 0.000 2.328 95 Y HA 0.493 5.042 4.550 -0.000 0.000 0.337 95 Y C -0.356 175.549 175.900 0.007 0.000 1.008 95 Y CA -0.874 57.249 58.100 0.038 0.000 1.129 95 Y CB 0.883 39.433 38.460 0.151 0.000 1.185 95 Y HN 0.580 nan 8.280 nan 0.000 0.476 96 Y N 1.847 122.392 120.300 0.408 0.000 2.429 96 Y HA 0.568 5.118 4.550 -0.000 0.000 0.342 96 Y C 0.043 175.984 175.900 0.069 0.000 1.004 96 Y CA -1.399 56.856 58.100 0.257 0.000 1.075 96 Y CB 1.426 40.066 38.460 0.300 0.000 1.214 96 Y HN 0.693 nan 8.280 nan 0.000 0.455 97 c N 0.790 119.292 118.600 -0.163 0.000 2.435 97 c HA 1.038 5.608 4.570 -0.000 0.000 0.333 97 c C -0.178 173.668 174.090 -0.407 0.000 1.202 97 c CA -0.729 55.195 56.329 -0.675 0.000 1.830 97 c CB 0.306 42.021 42.510 -1.325 0.000 2.326 97 c HN 1.056 nan 8.230 nan 0.000 0.507 98 A N 3.346 125.903 122.820 -0.438 0.000 2.609 98 A HA 0.946 5.266 4.320 -0.000 0.000 0.291 98 A C -1.059 176.296 177.584 -0.380 0.000 1.096 98 A CA -0.551 51.113 52.037 -0.622 0.000 0.684 98 A CB 1.430 19.556 19.000 -1.456 0.000 1.282 98 A HN 2.101 nan 8.150 nan 0.000 0.412 99 L N -2.731 118.250 121.223 -0.403 0.000 2.540 99 L HA 0.801 5.141 4.340 -0.000 0.000 0.256 99 L C -1.805 174.904 176.870 -0.267 0.000 1.001 99 L CA -0.916 53.815 54.840 -0.182 0.000 0.843 99 L CB 1.554 43.598 42.059 -0.025 0.000 1.436 99 L HN 0.814 nan 8.230 nan 0.000 0.410 100 W N 0.893 122.173 121.300 -0.033 0.000 2.272 100 W HA 0.484 5.144 4.660 -0.001 0.000 0.318 100 W C 0.261 176.764 176.519 -0.027 0.000 1.255 100 W CA 0.145 57.461 57.345 -0.049 0.000 1.200 100 W CB 1.144 30.589 29.460 -0.024 0.000 1.170 100 W HN 0.494 nan 8.180 nan 0.000 0.549 101 E N 1.739 122.076 120.200 0.228 0.000 2.166 101 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 101 E C -0.734 175.941 176.600 0.125 0.000 0.941 101 E CA -0.725 55.750 56.400 0.125 0.000 0.784 101 E CB 1.188 30.931 29.700 0.072 0.000 1.115 101 E HN 0.489 nan 8.360 nan 0.000 0.399 102 A N 5.041 127.905 122.820 0.073 0.000 2.310 102 A HA 0.159 4.479 4.320 -0.000 0.000 0.300 102 A C 0.069 177.670 177.584 0.027 0.000 1.269 102 A CA -0.595 51.465 52.037 0.038 0.000 0.909 102 A CB 0.428 19.435 19.000 0.011 0.000 1.144 102 A HN 0.566 nan 8.150 nan 0.000 0.540 103 Q N 1.284 121.100 119.800 0.027 0.000 2.492 103 Q HA 0.011 4.351 4.340 -0.000 0.000 0.238 103 Q C 1.142 177.146 176.000 0.007 0.000 1.045 103 Q CA -0.259 55.556 55.803 0.019 0.000 0.934 103 Q CB 0.426 29.176 28.738 0.020 0.000 1.276 103 Q HN 0.841 nan 8.270 nan 0.000 0.521 104 Q N 0.511 120.315 119.800 0.006 0.000 2.142 104 Q HA -0.225 4.114 4.340 -0.000 0.000 0.213 104 Q C 0.274 176.272 176.000 -0.003 0.000 1.004 104 Q CA 1.822 57.626 55.803 0.001 0.000 0.883 104 Q CB -0.531 28.209 28.738 0.002 0.000 0.939 104 Q HN 0.734 nan 8.270 nan 0.000 0.413 105 E N 0.147 120.344 120.200 -0.004 0.000 2.222 105 E HA 0.534 4.884 4.350 -0.000 0.000 0.267 105 E C -0.697 175.894 176.600 -0.014 0.000 0.963 105 E CA -1.031 55.364 56.400 -0.009 0.000 0.837 105 E CB 1.400 31.095 29.700 -0.009 0.000 1.183 105 E HN -0.039 nan 8.360 nan 0.000 0.403 106 L N 0.842 122.054 121.223 -0.019 0.000 2.453 106 L HA 0.387 4.727 4.340 -0.000 0.000 0.261 106 L C 1.189 178.040 176.870 -0.032 0.000 1.179 106 L CA 1.733 56.557 54.840 -0.027 0.000 0.813 106 L CB 0.696 42.738 42.059 -0.029 0.000 1.110 106 L HN 0.966 nan 8.230 nan 0.000 0.466 107 G N 1.199 109.972 108.800 -0.045 0.000 2.253 107 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.251 107 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.251 107 G C 0.124 174.989 174.900 -0.057 0.000 0.998 107 G CA 0.160 45.228 45.100 -0.054 0.000 0.621 107 G HN 0.484 nan 8.290 nan 0.000 0.524 108 K N 1.162 121.538 120.400 -0.041 0.000 2.394 108 K HA 0.536 4.856 4.320 -0.000 0.000 0.260 108 K C 0.168 176.762 176.600 -0.010 0.000 0.967 108 K CA -0.418 55.854 56.287 -0.026 0.000 0.855 108 K CB 1.853 34.348 32.500 -0.009 0.000 1.101 108 K HN 0.767 nan 8.250 nan 0.000 0.433 109 K N 1.989 122.387 120.400 -0.004 0.000 2.400 109 K HA 0.684 5.004 4.320 -0.000 0.000 0.246 109 K C -0.608 176.123 176.600 0.217 0.000 0.995 109 K CA -0.913 55.418 56.287 0.075 0.000 0.840 109 K CB 1.726 34.217 32.500 -0.015 0.000 1.293 109 K HN 0.314 nan 8.250 nan 0.000 0.445 110 I N 0.678 121.445 120.570 0.328 0.000 2.686 110 I HA 0.271 4.441 4.170 -0.000 0.000 0.295 110 I C -1.122 175.130 176.117 0.226 0.000 1.114 110 I CA -1.054 60.419 61.300 0.288 0.000 1.038 110 I CB 2.565 40.638 38.000 0.122 0.000 1.238 110 I HN 0.633 nan 8.210 nan 0.000 0.420 111 K N 4.991 125.331 120.400 -0.099 0.000 2.268 111 K HA 0.473 4.793 4.320 -0.000 0.000 0.276 111 K C -1.178 175.255 176.600 -0.278 0.000 1.080 111 K CA -0.376 55.540 56.287 -0.618 0.000 0.910 111 K CB 0.905 32.664 32.500 -1.234 0.000 1.163 111 K HN 0.354 nan 8.250 nan 0.000 0.465 112 V N 5.981 125.733 119.914 -0.269 0.000 2.461 112 V HA 0.317 4.437 4.120 -0.000 0.000 0.275 112 V C -0.291 175.665 176.094 -0.231 0.000 1.047 112 V CA -0.373 61.853 62.300 -0.124 0.000 0.955 112 V CB 0.271 32.047 31.823 -0.079 0.000 0.988 112 V HN 0.557 nan 8.190 nan 0.000 0.471 113 F N 2.061 121.892 119.950 -0.198 0.000 2.470 113 F HA 0.736 5.263 4.527 -0.001 0.000 0.329 113 F C 0.969 176.716 175.800 -0.089 0.000 1.072 113 F CA -0.372 57.517 58.000 -0.184 0.000 0.989 113 F CB 1.555 40.396 39.000 -0.265 0.000 1.193 113 F HN 0.583 nan 8.300 nan 0.000 0.481 114 G N 1.250 110.127 108.800 0.128 0.000 2.562 114 G HA2 0.364 4.324 3.960 -0.000 0.000 0.275 114 G HA3 0.364 4.324 3.960 -0.000 0.000 0.275 114 G C -1.893 173.130 174.900 0.204 0.000 1.196 114 G CA -1.155 44.007 45.100 0.104 0.000 0.908 114 G HN 0.457 nan 8.290 nan 0.000 0.524 115 P HA 0.102 nan 4.420 nan 0.000 0.223 115 P C 0.870 178.284 177.300 0.189 0.000 1.151 115 P CA 1.349 64.535 63.100 0.142 0.000 0.787 115 P CB 0.170 31.904 31.700 0.056 0.000 0.788 116 G N -1.227 107.647 108.800 0.123 0.000 2.629 116 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 116 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 116 G C -1.063 173.784 174.900 -0.089 0.000 1.232 116 G CA -0.702 44.309 45.100 -0.149 0.000 0.803 116 G HN 0.168 nan 8.290 nan 0.000 0.638 117 T N 2.087 116.596 114.554 -0.075 0.000 2.881 117 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 117 T C -0.060 174.648 174.700 0.014 0.000 1.000 117 T CA -0.758 61.347 62.100 0.007 0.000 0.978 117 T CB 1.486 70.408 68.868 0.091 0.000 0.997 117 T HN 0.615 nan 8.240 nan 0.000 0.443 118 K N 2.433 122.826 120.400 -0.011 0.000 2.234 118 K HA 0.435 4.755 4.320 -0.000 0.000 0.277 118 K C -0.728 175.902 176.600 0.050 0.000 1.038 118 K CA -0.882 55.409 56.287 0.007 0.000 0.888 118 K CB 1.489 33.965 32.500 -0.041 0.000 1.091 118 K HN 0.279 nan 8.250 nan 0.000 0.467 119 L N 5.460 126.763 121.223 0.134 0.000 2.260 119 L HA 0.353 4.693 4.340 -0.000 0.000 0.289 119 L C -0.853 176.066 176.870 0.082 0.000 1.057 119 L CA -0.033 54.875 54.840 0.113 0.000 0.811 119 L CB 0.335 42.513 42.059 0.199 0.000 1.184 119 L HN 0.517 nan 8.230 nan 0.000 0.429 120 I N 6.226 126.826 120.570 0.050 0.000 2.378 120 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 120 I C -0.680 175.485 176.117 0.080 0.000 0.992 120 I CA -0.584 60.751 61.300 0.058 0.000 1.154 120 I CB 1.609 39.630 38.000 0.034 0.000 1.315 120 I HN 0.379 nan 8.210 nan 0.000 0.448 121 I N 5.876 126.498 120.570 0.086 0.000 2.382 121 I HA 0.294 4.464 4.170 -0.000 0.000 0.285 121 I C 0.480 176.653 176.117 0.094 0.000 1.007 121 I CA -0.238 61.109 61.300 0.079 0.000 1.142 121 I CB 1.252 39.289 38.000 0.062 0.000 1.289 121 I HN 0.592 nan 8.210 nan 0.000 0.453 122 T N 1.110 115.725 114.554 0.101 0.000 2.919 122 T HA 0.534 4.884 4.350 -0.000 0.000 0.282 122 T C 0.457 175.188 174.700 0.052 0.000 1.020 122 T CA -0.543 61.614 62.100 0.095 0.000 0.994 122 T CB 1.976 70.916 68.868 0.120 0.000 1.180 122 T HN 0.471 nan 8.240 nan 0.000 0.566 123 D N -1.180 119.240 120.400 0.034 0.000 2.423 123 D HA 0.209 4.849 4.640 -0.000 0.000 0.212 123 D C 0.028 176.328 176.300 0.000 0.000 1.060 123 D CA 0.055 54.065 54.000 0.016 0.000 0.872 123 D CB 0.305 41.114 40.800 0.014 0.000 1.012 123 D HN 0.171 nan 8.370 nan 0.000 0.503 124 K N 0.920 121.311 120.400 -0.015 0.000 2.443 124 K HA 0.305 4.625 4.320 -0.000 0.000 0.252 124 K C -0.780 175.790 176.600 -0.050 0.000 0.933 124 K CA -0.403 55.864 56.287 -0.033 0.000 0.792 124 K CB 2.189 34.662 32.500 -0.046 0.000 1.185 124 K HN 0.055 nan 8.250 nan 0.000 0.425 125 Q N 2.591 122.372 119.800 -0.033 0.000 2.348 125 Q HA 0.142 4.482 4.340 -0.000 0.000 0.251 125 Q C -0.336 175.633 176.000 -0.051 0.000 1.113 125 Q CA -0.595 55.191 55.803 -0.029 0.000 0.902 125 Q CB 0.087 28.821 28.738 -0.006 0.000 1.333 125 Q HN 0.196 nan 8.270 nan 0.000 0.457 126 L N 4.623 125.788 121.223 -0.098 0.000 2.774 126 L HA -0.104 4.236 4.340 -0.000 0.000 0.279 126 L C 0.651 177.498 176.870 -0.039 0.000 1.137 126 L CA 0.588 55.364 54.840 -0.108 0.000 1.021 126 L CB -0.468 41.470 42.059 -0.201 0.000 1.366 126 L HN 0.486 nan 8.230 nan 0.000 0.471 127 D N 2.405 122.788 120.400 -0.028 0.000 2.745 127 D HA 0.318 4.958 4.640 -0.000 0.000 0.229 127 D C 0.280 176.580 176.300 0.000 0.000 1.088 127 D CA 0.084 54.080 54.000 -0.007 0.000 1.054 127 D CB 0.354 41.149 40.800 -0.008 0.000 1.132 127 D HN 0.459 nan 8.370 nan 0.000 0.464 128 A N 0.508 123.334 122.820 0.011 0.000 2.533 128 A HA 0.414 4.734 4.320 -0.000 0.000 0.293 128 A C -1.318 176.294 177.584 0.047 0.000 1.228 128 A CA -0.887 51.163 52.037 0.022 0.000 0.689 128 A CB 1.412 20.419 19.000 0.013 0.000 1.303 128 A HN 0.133 nan 8.150 nan 0.000 0.444 129 D N 0.420 120.851 120.400 0.052 0.000 2.365 129 D HA 0.391 5.031 4.640 -0.000 0.000 0.237 129 D C 0.038 176.399 176.300 0.101 0.000 1.190 129 D CA 0.234 54.276 54.000 0.071 0.000 0.867 129 D CB 1.190 42.024 40.800 0.056 0.000 1.050 129 D HN 0.069 nan 8.370 nan 0.000 0.491 130 V N 2.921 122.922 119.914 0.145 0.000 3.578 130 V HA 0.008 4.128 4.120 -0.000 0.000 0.290 130 V C 0.864 177.100 176.094 0.237 0.000 1.376 130 V CA 0.257 62.687 62.300 0.218 0.000 1.083 130 V CB -0.189 31.814 31.823 0.300 0.000 0.911 130 V HN 0.643 nan 8.190 nan 0.000 0.433 131 S N 1.630 117.435 115.700 0.176 0.000 2.568 131 S HA 0.210 4.680 4.470 -0.000 0.000 0.282 131 S C -2.579 172.081 174.600 0.099 0.000 1.338 131 S CA -0.820 57.463 58.200 0.139 0.000 1.045 131 S CB 0.529 63.790 63.200 0.102 0.000 0.873 131 S HN 0.166 nan 8.310 nan 0.000 0.516 132 P HA 0.168 nan 4.420 nan 0.000 0.267 132 P C -0.664 176.686 177.300 0.083 0.000 1.205 132 P CA -0.062 63.072 63.100 0.056 0.000 0.765 132 P CB 0.313 31.866 31.700 -0.245 0.000 0.828 133 K N 5.388 125.871 120.400 0.138 0.000 2.253 133 K HA 0.363 4.683 4.320 -0.000 0.000 0.277 133 K C -2.308 174.352 176.600 0.100 0.000 1.053 133 K CA -2.108 54.235 56.287 0.093 0.000 0.892 133 K CB 0.796 33.349 32.500 0.088 0.000 1.102 133 K HN 0.351 nan 8.250 nan 0.000 0.469 134 P HA 0.235 nan 4.420 nan 0.000 0.276 134 P C -0.740 176.593 177.300 0.055 0.000 1.252 134 P CA -0.312 62.828 63.100 0.067 0.000 0.802 134 P CB 0.982 32.693 31.700 0.018 0.000 1.035 135 T N 1.886 116.491 114.554 0.085 0.000 3.483 135 T HA 0.300 4.650 4.350 -0.000 0.000 0.329 135 T C -0.110 174.600 174.700 0.017 0.000 1.014 135 T CA -0.428 61.679 62.100 0.012 0.000 1.056 135 T CB 0.301 69.200 68.868 0.052 0.000 1.090 135 T HN 0.177 nan 8.240 nan 0.000 0.460 136 I N 2.924 123.390 120.570 -0.174 0.000 2.519 136 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 136 I C -0.439 175.560 176.117 -0.197 0.000 1.047 136 I CA -0.319 60.861 61.300 -0.201 0.000 1.381 136 I CB 0.182 37.924 38.000 -0.430 0.000 1.417 136 I HN 0.585 nan 8.210 nan 0.000 0.540 137 F N 5.391 125.537 119.950 0.326 0.000 2.659 137 F HA 0.442 4.969 4.527 -0.000 0.000 0.342 137 F C -0.056 175.988 175.800 0.407 0.000 1.168 137 F CA -0.402 57.778 58.000 0.299 0.000 1.003 137 F CB 1.305 40.469 39.000 0.274 0.000 1.267 137 F HN 0.169 nan 8.300 nan 0.000 0.463 138 L N 4.640 126.101 121.223 0.398 0.000 2.375 138 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 138 L C -1.949 175.045 176.870 0.208 0.000 1.107 138 L CA -1.943 53.109 54.840 0.353 0.000 0.806 138 L CB 0.459 42.660 42.059 0.236 0.000 1.146 138 L HN 0.325 nan 8.230 nan 0.000 0.447 139 P HA -0.027 nan 4.420 nan 0.000 0.270 139 P C -0.679 176.629 177.300 0.013 0.000 1.221 139 P CA -0.242 62.847 63.100 -0.017 0.000 0.788 139 P CB 0.383 31.995 31.700 -0.147 0.000 0.904 140 S N 0.711 116.407 115.700 -0.006 0.000 2.537 140 S HA 0.215 4.685 4.470 -0.000 0.000 0.275 140 S C 1.323 175.915 174.600 -0.012 0.000 1.272 140 S CA -0.583 57.617 58.200 0.000 0.000 1.050 140 S CB -0.100 63.093 63.200 -0.011 0.000 0.961 140 S HN 0.305 nan 8.310 nan 0.000 0.496 141 I N 2.750 123.318 120.570 -0.003 0.000 2.113 141 I HA -0.302 3.867 4.170 -0.000 0.000 0.242 141 I C 2.966 179.074 176.117 -0.015 0.000 1.064 141 I CA 1.885 63.182 61.300 -0.006 0.000 1.320 141 I CB -1.135 36.866 38.000 0.001 0.000 1.028 141 I HN 0.873 nan 8.210 nan 0.000 0.406 142 A N 0.450 123.261 122.820 -0.015 0.000 1.915 142 A HA -0.358 3.962 4.320 -0.000 0.000 0.220 142 A C 2.335 179.903 177.584 -0.026 0.000 1.198 142 A CA 2.488 54.514 52.037 -0.019 0.000 0.647 142 A CB -0.944 18.044 19.000 -0.019 0.000 0.825 142 A HN 0.612 nan 8.150 nan 0.000 0.456 143 E N -0.880 119.299 120.200 -0.035 0.000 2.118 143 E HA -0.182 4.167 4.350 -0.000 0.000 0.195 143 E C 1.686 178.259 176.600 -0.045 0.000 0.992 143 E CA 1.626 57.999 56.400 -0.045 0.000 0.804 143 E CB -0.262 29.402 29.700 -0.060 0.000 0.741 143 E HN 0.573 nan 8.360 nan 0.000 0.458 144 T N 0.373 114.901 114.554 -0.043 0.000 3.025 144 T HA -0.081 4.269 4.350 -0.000 0.000 0.270 144 T C 1.063 175.747 174.700 -0.028 0.000 1.126 144 T CA 1.115 63.191 62.100 -0.040 0.000 1.105 144 T CB -0.040 68.808 68.868 -0.033 0.000 0.884 144 T HN 0.072 nan 8.240 nan 0.000 0.522 145 K N -0.103 120.283 120.400 -0.024 0.000 2.358 145 K HA 0.378 4.698 4.320 -0.000 0.000 0.197 145 K C 1.023 177.611 176.600 -0.020 0.000 1.025 145 K CA -0.170 56.106 56.287 -0.019 0.000 1.104 145 K CB 0.111 32.602 32.500 -0.015 0.000 0.855 145 K HN 0.152 nan 8.250 nan 0.000 0.531 146 L N 0.653 121.860 121.223 -0.026 0.000 1.958 146 L HA 0.006 4.346 4.340 -0.000 0.000 0.215 146 L C 0.820 177.676 176.870 -0.023 0.000 1.146 146 L CA 1.458 56.282 54.840 -0.026 0.000 1.182 146 L CB -0.154 41.885 42.059 -0.032 0.000 1.060 146 L HN 0.051 nan 8.230 nan 0.000 0.623 147 Q N -0.191 119.593 119.800 -0.027 0.000 2.282 147 Q HA 0.103 4.443 4.340 -0.000 0.000 0.205 147 Q C -0.496 175.488 176.000 -0.026 0.000 0.915 147 Q CA 0.060 55.849 55.803 -0.024 0.000 0.949 147 Q CB 0.083 28.805 28.738 -0.026 0.000 1.035 147 Q HN 0.349 nan 8.270 nan 0.000 0.484 148 K N -1.177 119.207 120.400 -0.027 0.000 3.071 148 K HA -0.241 4.079 4.320 -0.000 0.000 0.265 148 K C -0.427 176.152 176.600 -0.035 0.000 1.060 148 K CA 0.407 56.679 56.287 -0.026 0.000 0.767 148 K CB -1.760 30.730 32.500 -0.016 0.000 1.241 148 K HN 0.347 nan 8.250 nan 0.000 0.486 149 A N 0.040 122.830 122.820 -0.050 0.000 2.347 149 A HA 0.904 5.224 4.320 -0.000 0.000 0.301 149 A C 0.241 177.760 177.584 -0.108 0.000 1.163 149 A CA -0.022 51.971 52.037 -0.073 0.000 0.860 149 A CB 1.802 20.760 19.000 -0.070 0.000 1.367 149 A HN 0.326 nan 8.150 nan 0.000 0.461 150 G N -1.191 107.507 108.800 -0.170 0.000 2.667 150 G HA2 0.561 4.521 3.960 -0.000 0.000 0.298 150 G HA3 0.561 4.521 3.960 -0.000 0.000 0.298 150 G C -1.266 173.436 174.900 -0.330 0.000 1.377 150 G CA -0.287 44.662 45.100 -0.253 0.000 0.964 150 G HN 0.699 nan 8.290 nan 0.000 0.493 151 T N 1.623 116.001 114.554 -0.293 0.000 2.864 151 T HA 0.449 4.799 4.350 -0.000 0.000 0.299 151 T C -0.982 173.612 174.700 -0.178 0.000 1.011 151 T CA -0.163 61.801 62.100 -0.228 0.000 0.975 151 T CB 0.514 69.330 68.868 -0.088 0.000 0.962 151 T HN 0.343 nan 8.240 nan 0.000 0.448 152 Y N 2.139 122.337 120.300 -0.170 0.000 2.316 152 Y HA 0.691 5.240 4.550 -0.001 0.000 0.324 152 Y C 0.100 176.037 175.900 0.061 0.000 1.267 152 Y CA -1.365 56.684 58.100 -0.085 0.000 1.311 152 Y CB 0.890 39.035 38.460 -0.525 0.000 1.267 152 Y HN 0.473 nan 8.280 nan 0.000 0.516 153 L N 3.117 124.698 121.223 0.598 0.000 2.528 153 L HA 0.562 4.902 4.340 -0.000 0.000 0.267 153 L C -1.376 176.025 176.870 0.886 0.000 0.961 153 L CA -0.491 54.723 54.840 0.623 0.000 0.866 153 L CB 0.825 43.035 42.059 0.252 0.000 1.248 153 L HN 0.865 nan 8.230 nan 0.000 0.404 154 c N 3.181 122.278 118.600 0.827 0.000 2.303 154 c HA 0.799 5.369 4.570 -0.000 0.000 0.326 154 c C -0.228 174.190 174.090 0.546 0.000 1.285 154 c CA -1.133 55.625 56.329 0.716 0.000 1.675 154 c CB 0.564 43.375 42.510 0.502 0.000 2.289 154 c HN 0.800 nan 8.230 nan 0.000 0.512 155 L N 4.521 126.058 121.223 0.524 0.000 2.282 155 L HA 0.766 5.106 4.340 -0.000 0.000 0.288 155 L C -0.797 176.274 176.870 0.335 0.000 1.033 155 L CA -0.556 54.560 54.840 0.460 0.000 0.807 155 L CB 0.771 43.136 42.059 0.510 0.000 1.209 155 L HN 0.811 nan 8.230 nan 0.000 0.423 156 L N 6.071 127.497 121.223 0.338 0.000 2.325 156 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 156 L C -0.368 176.762 176.870 0.433 0.000 1.004 156 L CA -0.401 54.628 54.840 0.315 0.000 0.823 156 L CB 1.564 43.752 42.059 0.215 0.000 1.236 156 L HN 0.742 nan 8.230 nan 0.000 0.415 157 E N 2.268 122.667 120.200 0.332 0.000 2.446 157 E HA 0.472 4.821 4.350 -0.000 0.000 0.276 157 E C -0.920 175.765 176.600 0.142 0.000 0.969 157 E CA -1.046 55.470 56.400 0.194 0.000 0.800 157 E CB 1.799 31.576 29.700 0.128 0.000 1.341 157 E HN 0.421 nan 8.360 nan 0.000 0.460 158 K N -0.291 120.097 120.400 -0.020 0.000 3.230 158 K HA -0.186 4.134 4.320 -0.000 0.000 0.285 158 K C -0.729 175.926 176.600 0.092 0.000 1.196 158 K CA 1.065 57.357 56.287 0.008 0.000 0.838 158 K CB -2.175 30.358 32.500 0.055 0.000 1.262 158 K HN 0.496 nan 8.250 nan 0.000 0.492 159 F N -2.029 117.968 119.950 0.078 0.000 2.425 159 F HA 0.548 5.075 4.527 -0.000 0.000 0.331 159 F C 1.187 177.129 175.800 0.237 0.000 1.085 159 F CA -1.368 56.648 58.000 0.026 0.000 1.028 159 F CB 0.639 39.444 39.000 -0.326 0.000 1.177 159 F HN -0.116 nan 8.300 nan 0.000 0.487 160 F N 2.356 122.544 119.950 0.397 0.000 2.208 160 F HA 0.280 4.807 4.527 0.000 0.000 0.282 160 F C -0.934 175.117 175.800 0.418 0.000 1.071 160 F CA 0.157 58.391 58.000 0.390 0.000 1.228 160 F CB -1.065 38.095 39.000 0.267 0.000 1.088 160 F HN 0.317 nan 8.300 nan 0.000 0.512 161 P HA -0.239 nan 4.420 nan 0.000 0.218 161 P C 0.313 177.329 177.300 -0.474 0.000 1.147 161 P CA 2.350 65.021 63.100 -0.714 0.000 0.827 161 P CB -0.215 31.314 31.700 -0.286 0.000 0.778 162 D N -3.995 116.332 120.400 -0.122 0.000 2.328 162 D HA -0.171 4.469 4.640 -0.000 0.000 0.167 162 D C -0.314 175.947 176.300 -0.064 0.000 1.205 162 D CA 0.888 54.680 54.000 -0.346 0.000 1.128 162 D CB -2.100 37.824 40.800 -1.460 0.000 1.157 162 D HN 0.101 nan 8.370 nan 0.000 0.468 163 V N 2.125 121.996 119.914 -0.070 0.000 2.405 163 V HA 0.544 4.664 4.120 -0.000 0.000 0.264 163 V C 0.938 177.037 176.094 0.008 0.000 1.048 163 V CA 0.069 62.329 62.300 -0.066 0.000 0.966 163 V CB 0.617 32.369 31.823 -0.117 0.000 1.015 163 V HN 0.373 nan 8.190 nan 0.000 0.477 164 I N 4.584 125.147 120.570 -0.012 0.000 2.994 164 I HA 0.688 4.858 4.170 -0.000 0.000 0.306 164 I C -1.151 174.926 176.117 -0.067 0.000 1.195 164 I CA -1.089 60.177 61.300 -0.056 0.000 1.001 164 I CB 2.699 40.520 38.000 -0.298 0.000 1.244 164 I HN 0.434 nan 8.210 nan 0.000 0.437 165 K N 5.539 125.897 120.400 -0.071 0.000 2.541 165 K HA 0.661 4.981 4.320 -0.000 0.000 0.250 165 K C -1.726 174.857 176.600 -0.029 0.000 0.950 165 K CA -0.169 56.094 56.287 -0.041 0.000 0.805 165 K CB 1.676 34.160 32.500 -0.027 0.000 1.166 165 K HN 0.433 nan 8.250 nan 0.000 0.430 166 I N 4.711 125.268 120.570 -0.022 0.000 2.498 166 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 166 I C -0.451 175.676 176.117 0.017 0.000 1.032 166 I CA -0.862 60.404 61.300 -0.057 0.000 1.073 166 I CB 1.652 39.590 38.000 -0.103 0.000 1.251 166 I HN 0.687 nan 8.210 nan 0.000 0.426 167 H N 2.953 121.916 119.070 -0.178 0.000 3.008 167 H HA 0.462 5.018 4.556 -0.000 0.000 0.354 167 H C -2.286 172.936 175.328 -0.178 0.000 1.252 167 H CA -0.939 55.066 56.048 -0.073 0.000 1.117 167 H CB 1.072 30.820 29.762 -0.024 0.000 1.857 167 H HN 0.491 nan 8.280 nan 0.000 0.547 168 W N 0.438 121.645 121.300 -0.155 0.000 2.655 168 W HA 0.654 5.313 4.660 -0.000 0.000 0.358 168 W C -0.185 176.291 176.519 -0.071 0.000 1.100 168 W CA -0.369 56.865 57.345 -0.185 0.000 1.195 168 W CB 1.510 30.893 29.460 -0.129 0.000 1.403 168 W HN 0.675 nan 8.180 nan 0.000 0.589 169 E N -0.101 120.237 120.200 0.230 0.000 2.445 169 E HA 0.253 4.603 4.350 -0.000 0.000 0.279 169 E C -1.095 175.620 176.600 0.191 0.000 1.018 169 E CA -0.939 55.567 56.400 0.176 0.000 0.816 169 E CB 2.428 32.178 29.700 0.085 0.000 1.356 169 E HN 0.372 nan 8.360 nan 0.000 0.462 170 E N 0.935 121.194 120.200 0.098 0.000 2.254 170 E HA 0.184 4.534 4.350 -0.000 0.000 0.261 170 E C 0.515 177.082 176.600 -0.054 0.000 1.051 170 E CA -0.775 55.604 56.400 -0.034 0.000 0.902 170 E CB 1.089 30.772 29.700 -0.028 0.000 1.168 170 E HN 0.232 nan 8.360 nan 0.000 0.423 171 K N 1.400 121.729 120.400 -0.118 0.000 1.980 171 K HA -0.200 4.120 4.320 -0.000 0.000 0.231 171 K C 0.706 177.292 176.600 -0.023 0.000 1.018 171 K CA 1.836 58.086 56.287 -0.063 0.000 1.063 171 K CB -0.227 32.234 32.500 -0.065 0.000 0.731 171 K HN 0.326 nan 8.250 nan 0.000 0.456 172 K N 0.196 120.586 120.400 -0.017 0.000 2.699 172 K HA 0.181 4.501 4.320 -0.000 0.000 0.210 172 K C 0.756 177.357 176.600 0.003 0.000 1.076 172 K CA -0.138 56.147 56.287 -0.003 0.000 1.109 172 K CB 0.627 33.126 32.500 -0.001 0.000 0.862 172 K HN 0.063 nan 8.250 nan 0.000 0.470 173 S N 1.073 116.776 115.700 0.004 0.000 2.559 173 S HA -0.043 4.427 4.470 -0.000 0.000 0.226 173 S C 0.143 174.759 174.600 0.027 0.000 1.030 173 S CA -0.466 57.743 58.200 0.014 0.000 0.956 173 S CB 0.093 63.301 63.200 0.012 0.000 0.900 173 S HN 0.546 nan 8.310 nan 0.000 0.510 174 N N 3.303 122.022 118.700 0.032 0.000 2.805 174 N HA -0.184 4.556 4.740 -0.000 0.000 0.280 174 N C -0.609 174.939 175.510 0.063 0.000 0.982 174 N CA 1.164 54.245 53.050 0.052 0.000 0.846 174 N CB -1.771 36.744 38.487 0.046 0.000 0.932 174 N HN 0.498 nan 8.380 nan 0.000 0.583 175 T N -1.987 112.610 114.554 0.071 0.000 2.786 175 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 175 T C 0.829 175.590 174.700 0.102 0.000 0.992 175 T CA -1.003 61.137 62.100 0.068 0.000 0.954 175 T CB 1.550 70.446 68.868 0.048 0.000 0.934 175 T HN 0.254 nan 8.240 nan 0.000 0.440 176 I N 3.359 123.994 120.570 0.108 0.000 2.880 176 I HA -0.032 4.138 4.170 -0.000 0.000 0.296 176 I C 0.461 176.644 176.117 0.111 0.000 1.220 176 I CA -0.066 61.325 61.300 0.152 0.000 1.435 176 I CB 0.206 38.257 38.000 0.084 0.000 1.339 176 I HN 0.559 nan 8.210 nan 0.000 0.583 177 L N 4.730 126.033 121.223 0.134 0.000 2.644 177 L HA 0.618 4.958 4.340 -0.000 0.000 0.187 177 L C 0.917 177.808 176.870 0.037 0.000 1.767 177 L CA -0.006 54.880 54.840 0.077 0.000 3.065 177 L CB -0.238 41.864 42.059 0.072 0.000 2.923 177 L HN 0.667 nan 8.230 nan 0.000 0.799 178 G N -0.556 108.240 108.800 -0.006 0.000 3.582 178 G HA2 0.490 4.450 3.960 -0.000 0.000 0.302 178 G HA3 0.490 4.450 3.960 -0.000 0.000 0.302 178 G C -0.818 174.019 174.900 -0.105 0.000 1.418 178 G CA 0.048 45.124 45.100 -0.040 0.000 0.718 178 G HN 0.427 nan 8.290 nan 0.000 0.479 179 S N 0.548 116.180 115.700 -0.113 0.000 2.745 179 S HA 0.832 5.302 4.470 -0.000 0.000 0.292 179 S C -0.220 174.196 174.600 -0.306 0.000 1.127 179 S CA -0.766 57.283 58.200 -0.252 0.000 1.007 179 S CB 1.871 64.930 63.200 -0.235 0.000 1.165 179 S HN 0.474 nan 8.310 nan 0.000 0.544 180 Q N -0.125 119.312 119.800 -0.605 0.000 2.451 180 Q HA 0.591 4.931 4.340 -0.000 0.000 0.281 180 Q C -1.303 174.045 176.000 -1.087 0.000 1.099 180 Q CA -0.818 54.522 55.803 -0.773 0.000 0.806 180 Q CB 2.317 30.567 28.738 -0.813 0.000 1.419 180 Q HN 0.865 nan 8.270 nan 0.000 0.427 181 E N -0.251 119.525 120.200 -0.706 0.000 2.429 181 E HA 0.731 5.081 4.350 -0.000 0.000 0.276 181 E C -0.805 175.677 176.600 -0.196 0.000 0.953 181 E CA -1.264 54.881 56.400 -0.425 0.000 0.787 181 E CB 1.426 31.008 29.700 -0.196 0.000 1.307 181 E HN 0.591 nan 8.360 nan 0.000 0.458 182 G N 0.636 109.287 108.800 -0.248 0.000 2.522 182 G HA2 0.251 4.211 3.960 -0.000 0.000 0.304 182 G HA3 0.251 4.211 3.960 -0.000 0.000 0.304 182 G C -0.294 174.468 174.900 -0.230 0.000 1.210 182 G CA -0.774 44.170 45.100 -0.260 0.000 0.960 182 G HN 0.466 nan 8.290 nan 0.000 0.497 183 N N -0.113 118.517 118.700 -0.116 0.000 2.482 183 N HA 0.150 4.890 4.740 -0.000 0.000 0.260 183 N C 0.286 175.770 175.510 -0.042 0.000 1.236 183 N CA 0.245 53.263 53.050 -0.053 0.000 0.938 183 N CB 0.715 39.201 38.487 -0.002 0.000 1.128 183 N HN 0.310 nan 8.380 nan 0.000 0.448 184 T N 1.768 116.330 114.554 0.013 0.000 2.888 184 T HA 0.133 4.483 4.350 -0.000 0.000 0.301 184 T C 0.581 175.348 174.700 0.112 0.000 1.001 184 T CA 0.157 62.306 62.100 0.082 0.000 1.147 184 T CB 0.313 69.240 68.868 0.099 0.000 0.931 184 T HN 0.276 nan 8.240 nan 0.000 0.541 185 M N 3.015 122.695 119.600 0.133 0.000 2.436 185 M HA 0.421 4.901 4.480 -0.000 0.000 0.331 185 M C -0.239 176.139 176.300 0.130 0.000 1.135 185 M CA -0.875 54.500 55.300 0.126 0.000 0.987 185 M CB 1.542 34.198 32.600 0.094 0.000 1.687 185 M HN 0.442 nan 8.290 nan 0.000 0.445 186 K N 1.913 122.351 120.400 0.064 0.000 2.185 186 K HA 0.392 4.712 4.320 -0.000 0.000 0.271 186 K C -0.889 175.577 176.600 -0.223 0.000 1.013 186 K CA -0.101 56.029 56.287 -0.262 0.000 0.943 186 K CB 0.824 33.168 32.500 -0.261 0.000 0.998 186 K HN 0.733 nan 8.250 nan 0.000 0.468 187 T N 1.350 115.712 114.554 -0.320 0.000 3.296 187 T HA 0.254 4.604 4.350 -0.000 0.000 0.333 187 T C -1.082 173.512 174.700 -0.177 0.000 1.280 187 T CA -0.983 61.011 62.100 -0.178 0.000 1.558 187 T CB -0.275 68.520 68.868 -0.121 0.000 0.929 187 T HN 0.786 nan 8.240 nan 0.000 0.596 188 N N 3.511 122.115 118.700 -0.160 0.000 2.522 188 N HA -0.140 4.600 4.740 -0.000 0.000 0.281 188 N C -0.132 175.293 175.510 -0.142 0.000 1.267 188 N CA 1.498 54.477 53.050 -0.120 0.000 0.675 188 N CB -1.115 37.326 38.487 -0.077 0.000 0.890 188 N HN 1.242 nan 8.380 nan 0.000 0.542 189 D N -2.347 117.954 120.400 -0.166 0.000 2.713 189 D HA -0.211 4.429 4.640 -0.000 0.000 0.231 189 D C -0.264 175.989 176.300 -0.078 0.000 1.173 189 D CA 1.885 55.817 54.000 -0.114 0.000 0.628 189 D CB -1.181 39.589 40.800 -0.050 0.000 1.033 189 D HN 0.657 nan 8.370 nan 0.000 0.419 190 T N -1.696 112.687 114.554 -0.285 0.000 2.893 190 T HA 0.530 4.879 4.350 -0.000 0.000 0.337 190 T C -1.760 172.642 174.700 -0.495 0.000 1.587 190 T CA -0.828 61.181 62.100 -0.152 0.000 1.066 190 T CB 0.740 69.570 68.868 -0.064 0.000 1.414 190 T HN 0.195 nan 8.240 nan 0.000 0.488 191 Y N 1.877 121.929 120.300 -0.414 0.000 2.630 191 Y HA 0.833 5.383 4.550 -0.000 0.000 0.337 191 Y C 0.306 175.630 175.900 -0.960 0.000 1.051 191 Y CA -1.294 56.437 58.100 -0.615 0.000 1.121 191 Y CB 1.890 39.991 38.460 -0.599 0.000 1.299 191 Y HN 0.793 nan 8.280 nan 0.000 0.498 192 M N 0.468 119.867 119.600 -0.336 0.000 2.618 192 M HA 0.775 5.254 4.480 -0.000 0.000 0.281 192 M C -1.675 174.747 176.300 0.204 0.000 1.267 192 M CA -0.747 54.519 55.300 -0.056 0.000 0.845 192 M CB 3.231 35.876 32.600 0.075 0.000 1.732 192 M HN 0.536 nan 8.290 nan 0.000 0.461 193 K N 1.159 121.778 120.400 0.364 0.000 2.598 193 K HA 0.639 4.959 4.320 -0.000 0.000 0.271 193 K C -2.299 174.482 176.600 0.301 0.000 0.947 193 K CA -0.671 55.760 56.287 0.241 0.000 0.854 193 K CB 1.958 34.615 32.500 0.262 0.000 1.401 193 K HN 0.824 nan 8.250 nan 0.000 0.415 194 F N -0.778 119.319 119.950 0.245 0.000 2.588 194 F HA 0.759 5.286 4.527 -0.000 0.000 0.314 194 F C -0.767 175.224 175.800 0.318 0.000 1.069 194 F CA -0.939 57.228 58.000 0.278 0.000 0.931 194 F CB 2.132 41.292 39.000 0.266 0.000 1.260 194 F HN 0.255 nan 8.300 nan 0.000 0.465 195 S N 1.746 117.788 115.700 0.571 0.000 2.536 195 S HA 0.777 5.247 4.470 -0.000 0.000 0.287 195 S C -1.863 173.159 174.600 0.703 0.000 1.101 195 S CA -0.546 57.928 58.200 0.456 0.000 0.950 195 S CB 0.850 64.251 63.200 0.335 0.000 1.056 195 S HN 0.892 nan 8.310 nan 0.000 0.481 196 W N 4.075 125.576 121.300 0.335 0.000 2.950 196 W HA 0.823 5.483 4.660 -0.000 0.000 0.340 196 W C -2.123 174.250 176.519 -0.243 0.000 1.139 196 W CA -1.105 56.297 57.345 0.095 0.000 1.188 196 W CB 0.711 30.212 29.460 0.068 0.000 1.426 196 W HN 0.569 nan 8.180 nan 0.000 0.531 197 L N 2.720 123.673 121.223 -0.450 0.000 2.436 197 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 197 L C -0.793 175.865 176.870 -0.354 0.000 0.974 197 L CA -0.368 54.076 54.840 -0.660 0.000 0.826 197 L CB 2.635 43.842 42.059 -1.422 0.000 1.291 197 L HN 0.601 nan 8.230 nan 0.000 0.406 198 T N 4.518 118.938 114.554 -0.223 0.000 2.853 198 T HA 0.458 4.808 4.350 -0.000 0.000 0.317 198 T C -0.283 174.301 174.700 -0.193 0.000 1.059 198 T CA -0.386 61.612 62.100 -0.170 0.000 0.954 198 T CB 0.592 69.423 68.868 -0.061 0.000 0.994 198 T HN 0.526 nan 8.240 nan 0.000 0.479 199 V N 3.074 122.839 119.914 -0.249 0.000 2.530 199 V HA 0.500 4.620 4.120 -0.000 0.000 0.282 199 V C -2.578 173.455 176.094 -0.102 0.000 1.048 199 V CA -2.422 59.771 62.300 -0.179 0.000 0.997 199 V CB 0.294 31.990 31.823 -0.211 0.000 0.987 199 V HN 0.442 nan 8.190 nan 0.000 0.477 200 P HA 0.165 nan 4.420 nan 0.000 0.273 200 P C 0.862 178.156 177.300 -0.011 0.000 1.250 200 P CA -0.155 62.929 63.100 -0.027 0.000 0.793 200 P CB 0.659 32.353 31.700 -0.010 0.000 1.011 201 E N 1.931 122.125 120.200 -0.011 0.000 2.113 201 E HA -0.343 4.007 4.350 -0.000 0.000 0.210 201 E C 1.704 178.313 176.600 0.016 0.000 1.040 201 E CA 2.376 58.774 56.400 -0.002 0.000 0.847 201 E CB -0.600 29.099 29.700 -0.002 0.000 0.755 201 E HN 0.224 nan 8.360 nan 0.000 0.459 202 K N 0.224 120.637 120.400 0.022 0.000 1.977 202 K HA -0.070 4.250 4.320 -0.000 0.000 0.218 202 K C 2.156 178.792 176.600 0.059 0.000 1.051 202 K CA 2.422 58.730 56.287 0.035 0.000 0.953 202 K CB -1.039 31.480 32.500 0.032 0.000 0.727 202 K HN 0.140 nan 8.250 nan 0.000 0.445 203 S N 0.825 116.577 115.700 0.087 0.000 2.528 203 S HA -0.077 4.393 4.470 -0.000 0.000 0.244 203 S C 1.513 176.240 174.600 0.212 0.000 0.982 203 S CA 0.774 59.072 58.200 0.163 0.000 0.953 203 S CB -0.415 62.937 63.200 0.254 0.000 0.754 203 S HN 0.188 nan 8.310 nan 0.000 0.529 204 L N 2.216 123.515 121.223 0.126 0.000 2.129 204 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 204 L C 2.064 179.021 176.870 0.145 0.000 1.087 204 L CA 1.941 56.850 54.840 0.115 0.000 0.757 204 L CB -0.958 41.130 42.059 0.048 0.000 0.896 204 L HN 0.459 nan 8.230 nan 0.000 0.434 205 D N -1.676 118.791 120.400 0.110 0.000 2.194 205 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 205 D C 0.933 177.287 176.300 0.089 0.000 0.964 205 D CA 0.468 54.522 54.000 0.090 0.000 0.846 205 D CB -0.209 40.625 40.800 0.058 0.000 0.962 205 D HN 0.205 nan 8.370 nan 0.000 0.490 206 K N 0.188 120.635 120.400 0.078 0.000 2.188 206 K HA 0.118 4.438 4.320 -0.000 0.000 0.246 206 K C 0.335 176.925 176.600 -0.017 0.000 1.026 206 K CA -0.180 56.098 56.287 -0.014 0.000 0.871 206 K CB 0.545 32.974 32.500 -0.117 0.000 1.042 206 K HN 0.161 nan 8.250 nan 0.000 0.509 207 E N 0.414 120.537 120.200 -0.129 0.000 2.222 207 E HA 0.189 4.539 4.350 -0.000 0.000 0.267 207 E C -0.976 175.457 176.600 -0.279 0.000 0.963 207 E CA -0.628 55.739 56.400 -0.054 0.000 0.837 207 E CB 0.961 30.658 29.700 -0.005 0.000 1.183 207 E HN 0.454 nan 8.360 nan 0.000 0.403 208 H N 1.632 120.740 119.070 0.063 0.000 2.928 208 H HA 0.513 5.069 4.556 -0.000 0.000 0.371 208 H C -0.638 174.744 175.328 0.091 0.000 1.186 208 H CA -0.824 55.248 56.048 0.040 0.000 1.134 208 H CB 1.811 31.506 29.762 -0.110 0.000 1.824 208 H HN 0.442 nan 8.280 nan 0.000 0.554 209 R N 0.533 121.167 120.500 0.223 0.000 2.628 209 R HA 0.323 4.663 4.340 -0.000 0.000 0.288 209 R C -1.009 175.181 176.300 -0.183 0.000 0.980 209 R CA -0.605 55.546 56.100 0.085 0.000 0.891 209 R CB 2.418 32.721 30.300 0.005 0.000 1.188 209 R HN 0.500 nan 8.270 nan 0.000 0.450 210 c N 5.832 124.204 118.600 -0.381 0.000 2.223 210 c HA 0.533 5.103 4.570 -0.000 0.000 0.324 210 c C -0.006 173.773 174.090 -0.518 0.000 1.196 210 c CA -0.501 55.266 56.329 -0.936 0.000 1.628 210 c CB -1.136 40.876 42.510 -0.830 0.000 2.229 210 c HN 0.720 nan 8.230 nan 0.000 0.486 211 I N 6.985 127.191 120.570 -0.606 0.000 2.312 211 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 211 I C -0.278 175.672 176.117 -0.277 0.000 1.008 211 I CA -0.266 60.794 61.300 -0.400 0.000 1.226 211 I CB 1.422 39.142 38.000 -0.467 0.000 1.371 211 I HN 0.337 nan 8.210 nan 0.000 0.468 212 V N 6.271 126.088 119.914 -0.163 0.000 2.370 212 V HA 0.441 4.561 4.120 -0.000 0.000 0.283 212 V C -0.001 176.062 176.094 -0.051 0.000 1.023 212 V CA -0.758 61.472 62.300 -0.117 0.000 0.857 212 V CB 1.534 33.274 31.823 -0.139 0.000 0.985 212 V HN 0.618 nan 8.190 nan 0.000 0.443 213 R N 3.095 123.579 120.500 -0.027 0.000 2.265 213 R HA 0.615 4.955 4.340 -0.000 0.000 0.328 213 R C -1.042 175.259 176.300 0.002 0.000 0.969 213 R CA -0.243 55.853 56.100 -0.006 0.000 0.832 213 R CB 0.436 30.735 30.300 -0.003 0.000 1.139 213 R HN 0.916 nan 8.270 nan 0.000 0.457 214 H N 0.695 119.702 119.070 -0.105 0.000 2.974 214 H HA 0.175 4.731 4.556 -0.000 0.000 0.366 214 H C 0.146 175.438 175.328 -0.061 0.000 1.155 214 H CA -0.563 55.411 56.048 -0.124 0.000 1.186 214 H CB 1.837 31.482 29.762 -0.195 0.000 1.799 214 H HN 0.766 nan 8.280 nan 0.000 0.541 215 E N 2.112 121.870 120.200 -0.736 0.000 2.219 215 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 215 E C -0.004 176.500 176.600 -0.159 0.000 0.998 215 E CA 1.239 57.412 56.400 -0.378 0.000 0.818 215 E CB 0.164 29.650 29.700 -0.357 0.000 0.741 215 E HN 0.514 nan 8.360 nan 0.000 0.477 216 N N 1.026 119.716 118.700 -0.016 0.000 2.275 216 N HA 0.056 4.796 4.740 -0.000 0.000 0.236 216 N C -0.592 175.039 175.510 0.201 0.000 1.154 216 N CA -0.160 53.001 53.050 0.184 0.000 0.866 216 N CB 0.278 38.936 38.487 0.286 0.000 1.093 216 N HN 0.080 nan 8.380 nan 0.000 0.515 217 N N 1.770 120.568 118.700 0.163 0.000 2.344 217 N HA -0.015 4.725 4.740 -0.000 0.000 0.236 217 N C 0.542 176.093 175.510 0.069 0.000 1.279 217 N CA 0.401 53.511 53.050 0.101 0.000 0.882 217 N CB 0.861 39.384 38.487 0.060 0.000 1.110 217 N HN -0.044 nan 8.380 nan 0.000 0.436 218 K N 2.161 122.592 120.400 0.051 0.000 2.489 218 K HA -0.038 4.282 4.320 -0.000 0.000 0.278 218 K C 0.594 177.211 176.600 0.030 0.000 1.000 218 K CA 0.167 56.478 56.287 0.040 0.000 1.012 218 K CB 0.078 32.596 32.500 0.030 0.000 0.903 218 K HN 0.535 nan 8.250 nan 0.000 0.485 219 N N 0.847 119.564 118.700 0.027 0.000 2.936 219 N HA -0.211 4.529 4.740 -0.000 0.000 0.236 219 N C 0.708 176.229 175.510 0.019 0.000 0.930 219 N CA 1.353 54.415 53.050 0.020 0.000 0.966 219 N CB -1.150 37.347 38.487 0.016 0.000 1.090 219 N HN 0.958 nan 8.380 nan 0.000 0.592 220 G N -0.782 108.031 108.800 0.023 0.000 2.143 220 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 220 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 220 G C 0.109 175.016 174.900 0.011 0.000 0.991 220 G CA 1.065 46.174 45.100 0.016 0.000 0.689 220 G HN 1.263 nan 8.290 nan 0.000 0.522 221 V N -3.309 116.613 119.914 0.013 0.000 2.960 221 V HA 0.806 4.926 4.120 -0.000 0.000 0.315 221 V C 0.247 176.347 176.094 0.010 0.000 1.087 221 V CA -1.495 60.812 62.300 0.011 0.000 0.982 221 V CB 1.664 33.493 31.823 0.010 0.000 1.039 221 V HN 0.046 nan 8.190 nan 0.000 0.437 222 D N 1.726 122.131 120.400 0.009 0.000 2.478 222 D HA 0.130 4.770 4.640 -0.000 0.000 0.234 222 D C -0.050 176.246 176.300 -0.007 0.000 1.154 222 D CA 0.817 54.820 54.000 0.005 0.000 0.874 222 D CB 0.332 41.142 40.800 0.017 0.000 1.198 222 D HN 0.771 nan 8.370 nan 0.000 0.455 223 Q N 1.368 121.155 119.800 -0.022 0.000 2.278 223 Q HA 0.148 4.488 4.340 -0.000 0.000 0.257 223 Q C -0.853 175.112 176.000 -0.059 0.000 0.928 223 Q CA -0.435 55.348 55.803 -0.033 0.000 0.932 223 Q CB 0.839 29.554 28.738 -0.039 0.000 1.221 223 Q HN 0.429 nan 8.270 nan 0.000 0.434 224 E N 5.033 125.204 120.200 -0.050 0.000 2.073 224 E HA 0.281 4.631 4.350 -0.000 0.000 0.269 224 E C -1.048 175.518 176.600 -0.057 0.000 0.917 224 E CA -0.398 55.964 56.400 -0.063 0.000 0.757 224 E CB 0.704 30.381 29.700 -0.039 0.000 1.111 224 E HN 0.584 nan 8.360 nan 0.000 0.410 225 I N 6.241 126.769 120.570 -0.071 0.000 2.304 225 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 225 I C 0.013 176.137 176.117 0.013 0.000 1.018 225 I CA -0.585 60.688 61.300 -0.046 0.000 1.260 225 I CB 0.969 38.953 38.000 -0.027 0.000 1.390 225 I HN 0.453 nan 8.210 nan 0.000 0.475 226 I N 6.538 127.083 120.570 -0.041 0.000 2.337 226 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 226 I C -0.548 175.517 176.117 -0.086 0.000 1.046 226 I CA -0.029 61.267 61.300 -0.008 0.000 1.324 226 I CB 0.257 38.240 38.000 -0.028 0.000 1.409 226 I HN 0.381 nan 8.210 nan 0.000 0.494 227 F N 7.786 127.716 119.950 -0.032 0.000 2.361 227 F HA 0.406 4.933 4.527 0.000 0.000 0.364 227 F C -1.883 173.927 175.800 0.016 0.000 1.117 227 F CA -2.059 55.916 58.000 -0.041 0.000 1.071 227 F CB 0.964 39.813 39.000 -0.252 0.000 1.188 227 F HN 0.250 nan 8.300 nan 0.000 0.464 228 P HA -0.083 nan 4.420 nan 0.000 0.270 228 P C -1.976 175.499 177.300 0.292 0.000 1.216 228 P CA -0.522 62.681 63.100 0.173 0.000 0.788 228 P CB 0.260 32.038 31.700 0.131 0.000 0.883 229 P HA 0.013 nan 4.420 nan 0.000 0.208 229 P C -0.852 176.605 177.300 0.263 0.000 1.100 229 P CA 0.337 63.592 63.100 0.257 0.000 0.673 229 P CB 0.371 32.160 31.700 0.148 0.000 0.690 230 I N 0.000 120.668 120.570 0.163 0.000 2.984 230 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 230 I CA 0.000 61.371 61.300 0.119 0.000 1.566 230 I CB 0.000 38.070 38.000 0.116 0.000 1.214 230 I HN 0.000 nan 8.210 nan 0.000 0.494