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 1vsa_1_I DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.360 55.300 0.099 0.000 0.988 1 M CB 0.000 32.690 32.600 0.150 0.000 1.302 2 I N 2.385 123.014 120.570 0.099 0.000 2.365 2 I HA 0.699 4.869 4.170 0.000 0.000 0.291 2 I C -0.301 175.840 176.117 0.040 0.000 1.004 2 I CA 0.310 61.635 61.300 0.041 0.000 1.311 2 I CB 1.278 39.295 38.000 0.029 0.000 1.401 2 I HN 0.698 nan 8.210 nan 0.000 0.491 3 Q N 8.797 128.574 119.800 -0.039 0.000 2.371 3 Q HA 0.292 4.632 4.340 0.000 0.000 0.244 3 Q C -2.891 173.057 176.000 -0.086 0.000 0.882 3 Q CA -1.512 54.233 55.803 -0.097 0.000 0.866 3 Q CB 2.701 31.357 28.738 -0.138 0.000 1.399 3 Q HN 0.329 nan 8.270 nan 0.000 0.432 4 P HA -0.021 nan 4.420 nan 0.000 0.257 4 P C -0.098 177.173 177.300 -0.048 0.000 1.227 4 P CA 0.714 63.782 63.100 -0.053 0.000 0.981 4 P CB 0.447 32.119 31.700 -0.047 0.000 1.044 5 Q N 0.905 120.686 119.800 -0.031 0.000 2.254 5 Q HA -0.021 4.319 4.340 0.000 0.000 0.189 5 Q C -0.791 175.209 176.000 0.000 0.000 0.667 5 Q CA 0.423 56.223 55.803 -0.005 0.000 1.502 5 Q CB -1.443 27.280 28.738 -0.025 0.000 0.809 5 Q HN 0.326 nan 8.270 nan 0.000 1.075 6 T N -0.321 114.220 114.554 -0.021 0.000 2.906 6 T HA 0.650 5.000 4.350 0.000 0.000 0.283 6 T C -0.273 174.560 174.700 0.222 0.000 1.098 6 T CA -0.192 61.839 62.100 -0.114 0.000 0.960 6 T CB 0.603 69.367 68.868 -0.174 0.000 1.776 6 T HN 0.179 nan 8.240 nan 0.000 0.594 7 Y N 0.211 120.478 120.300 -0.055 0.000 2.409 7 Y HA 0.647 5.197 4.550 0.000 0.000 0.343 7 Y C -0.704 175.151 175.900 -0.075 0.000 0.973 7 Y CA -1.456 56.609 58.100 -0.058 0.000 1.064 7 Y CB 1.447 39.876 38.460 -0.051 0.000 1.207 7 Y HN 0.004 nan 8.280 nan 0.000 0.452 8 L N 2.378 123.649 121.223 0.081 0.000 2.472 8 L HA 0.304 4.644 4.340 0.000 0.000 0.260 8 L C -0.637 176.202 176.870 -0.052 0.000 0.963 8 L CA -0.891 53.943 54.840 -0.011 0.000 0.829 8 L CB 2.174 44.215 42.059 -0.029 0.000 1.348 8 L HN 0.701 nan 8.230 nan 0.000 0.408 9 E N 1.687 121.822 120.200 -0.108 0.000 2.194 9 E HA 0.315 4.665 4.350 0.000 0.000 0.284 9 E C -0.176 176.323 176.600 -0.170 0.000 1.035 9 E CA -0.530 55.756 56.400 -0.190 0.000 0.836 9 E CB 1.343 30.848 29.700 -0.327 0.000 1.070 9 E HN 0.369 nan 8.360 nan 0.000 0.401 10 V N 3.643 123.501 119.914 -0.093 0.000 2.450 10 V HA 0.132 4.252 4.120 0.000 0.000 0.264 10 V C 1.443 177.642 176.094 0.175 0.000 0.996 10 V CA 0.498 62.817 62.300 0.033 0.000 1.138 10 V CB -0.726 31.148 31.823 0.085 0.000 1.051 10 V HN 0.840 nan 8.190 nan 0.000 0.470 11 A N 3.729 126.642 122.820 0.155 0.000 2.023 11 A HA -0.212 4.108 4.320 0.000 0.000 0.223 11 A C 1.357 179.232 177.584 0.486 0.000 1.180 11 A CA 2.308 54.570 52.037 0.376 0.000 0.659 11 A CB -0.562 18.539 19.000 0.169 0.000 0.817 11 A HN 1.120 nan 8.150 nan 0.000 0.466 12 D N -1.966 118.592 120.400 0.265 0.000 2.730 12 D HA 0.396 5.036 4.640 0.000 0.000 0.202 12 D C -0.469 175.924 176.300 0.154 0.000 1.283 12 D CA 0.088 54.167 54.000 0.132 0.000 1.159 12 D CB -0.334 40.498 40.800 0.053 0.000 1.167 12 D HN 0.401 nan 8.370 nan 0.000 0.557 13 N N -2.269 116.474 118.700 0.072 0.000 3.937 13 N HA 0.209 4.949 4.740 0.000 0.000 0.161 13 N C -1.896 173.631 175.510 0.029 0.000 1.467 13 N CA -0.460 52.628 53.050 0.062 0.000 0.884 13 N CB 0.290 38.815 38.487 0.063 0.000 1.743 13 N HN 0.188 nan 8.380 nan 0.000 0.725 14 T N 0.885 115.454 114.554 0.025 0.000 3.042 14 T HA 0.604 4.954 4.350 0.000 0.000 0.356 14 T C 1.331 176.037 174.700 0.011 0.000 1.233 14 T CA 0.237 62.345 62.100 0.014 0.000 1.038 14 T CB 0.578 69.452 68.868 0.010 0.000 1.089 14 T HN 0.979 nan 8.240 nan 0.000 0.531 15 G N 2.708 111.513 108.800 0.009 0.000 2.328 15 G HA2 -0.093 3.867 3.960 0.000 0.000 0.256 15 G HA3 -0.093 3.867 3.960 0.000 0.000 0.256 15 G C 0.245 175.150 174.900 0.008 0.000 1.014 15 G CA 0.137 45.241 45.100 0.006 0.000 0.620 15 G HN 1.163 nan 8.290 nan 0.000 0.530 16 A N -1.405 121.423 122.820 0.013 0.000 2.566 16 A HA 0.870 5.190 4.320 0.000 0.000 0.292 16 A C 0.645 178.246 177.584 0.029 0.000 1.112 16 A CA -0.022 52.024 52.037 0.013 0.000 0.707 16 A CB 1.140 20.144 19.000 0.006 0.000 1.302 16 A HN 0.196 nan 8.150 nan 0.000 0.409 17 R N 0.071 120.588 120.500 0.028 0.000 2.394 17 R HA 0.326 4.666 4.340 0.000 0.000 0.220 17 R C -0.192 176.123 176.300 0.025 0.000 0.887 17 R CA 0.486 56.617 56.100 0.052 0.000 1.034 17 R CB 0.188 30.523 30.300 0.059 0.000 1.179 17 R HN 0.668 nan 8.270 nan 0.000 0.561 18 K N 1.003 121.401 120.400 -0.004 0.000 2.582 18 K HA 0.326 4.646 4.320 0.000 0.000 0.259 18 K C -1.333 175.245 176.600 -0.038 0.000 0.973 18 K CA -0.422 55.846 56.287 -0.031 0.000 0.880 18 K CB 1.141 33.611 32.500 -0.050 0.000 1.310 18 K HN 0.064 nan 8.250 nan 0.000 0.443 19 I N 0.730 121.280 120.570 -0.033 0.000 3.354 19 I HA 0.616 4.786 4.170 0.000 0.000 0.316 19 I C -1.284 174.824 176.117 -0.014 0.000 1.182 19 I CA -1.153 60.128 61.300 -0.032 0.000 0.942 19 I CB 2.223 40.212 38.000 -0.019 0.000 1.299 19 I HN 0.656 nan 8.210 nan 0.000 0.473 20 M N 2.482 122.080 119.600 -0.003 0.000 2.811 20 M HA 0.545 5.025 4.480 0.000 0.000 0.303 20 M C -1.147 175.174 176.300 0.035 0.000 1.227 20 M CA -0.341 54.990 55.300 0.052 0.000 0.874 20 M CB 1.715 34.360 32.600 0.074 0.000 1.681 20 M HN 0.951 nan 8.290 nan 0.000 0.500 21 C N 2.300 121.627 119.300 0.045 0.000 2.401 21 C HA 0.698 5.159 4.460 0.000 0.000 0.356 21 C C 1.369 176.361 174.990 0.004 0.000 1.192 21 C CA -0.421 58.604 59.018 0.012 0.000 2.028 21 C CB 0.174 27.911 27.740 -0.005 0.000 2.344 21 C HN 0.931 nan 8.230 nan 0.000 0.525 22 I N 0.122 120.688 120.570 -0.008 0.000 3.534 22 I HA 0.559 4.729 4.170 0.000 0.000 0.251 22 I C 0.164 176.269 176.117 -0.020 0.000 1.136 22 I CA -0.183 61.110 61.300 -0.012 0.000 1.475 22 I CB -0.207 37.787 38.000 -0.010 0.000 1.526 22 I HN 0.636 nan 8.210 nan 0.000 0.454 23 R N 0.243 120.731 120.500 -0.019 0.000 2.692 23 R HA 0.625 4.965 4.340 0.000 0.000 0.269 23 R C -1.324 174.965 176.300 -0.019 0.000 1.030 23 R CA -0.154 55.933 56.100 -0.021 0.000 0.882 23 R CB 1.694 31.984 30.300 -0.018 0.000 1.250 23 R HN 0.144 nan 8.270 nan 0.000 0.465 24 V N 2.265 122.170 119.914 -0.016 0.000 5.342 24 V HA 0.595 4.715 4.120 0.000 0.000 0.274 24 V C 0.125 176.216 176.094 -0.005 0.000 1.432 24 V CA 0.730 63.022 62.300 -0.012 0.000 0.695 24 V CB 0.879 32.698 31.823 -0.006 0.000 1.334 24 V HN 0.783 nan 8.190 nan 0.000 0.400 25 L N -2.026 119.199 121.223 0.003 0.000 3.785 25 L HA 0.588 4.928 4.340 0.000 0.000 0.203 25 L C 1.505 178.385 176.870 0.017 0.000 1.234 25 L CA 1.010 55.856 54.840 0.009 0.000 1.539 25 L CB -0.920 41.146 42.059 0.012 0.000 1.841 25 L HN 0.783 nan 8.230 nan 0.000 0.835 26 K N -0.514 119.901 120.400 0.024 0.000 10.400 26 K HA -0.199 4.121 4.320 0.000 0.000 0.519 26 K C 1.054 177.670 176.600 0.026 0.000 0.379 26 K CA 1.897 58.201 56.287 0.029 0.000 1.949 26 K CB -2.115 30.404 32.500 0.030 0.000 0.742 26 K HN 1.100 nan 8.250 nan 0.000 1.161 27 G N -1.808 107.004 108.800 0.021 0.000 4.109 27 G HA2 0.219 4.179 3.960 0.000 0.000 0.191 27 G HA3 0.219 4.179 3.960 0.000 0.000 0.191 27 G C 0.620 175.529 174.900 0.014 0.000 1.163 27 G CA 0.858 45.968 45.100 0.018 0.000 0.953 27 G HN 1.304 nan 8.290 nan 0.000 0.502 28 S N 0.146 115.855 115.700 0.014 0.000 7.195 28 S HA -0.134 4.336 4.470 0.000 0.000 0.050 28 S C 1.112 175.719 174.600 0.012 0.000 1.450 28 S CA 0.912 59.119 58.200 0.010 0.000 1.094 28 S CB -1.591 61.615 63.200 0.009 0.000 1.229 28 S HN 0.984 nan 8.310 nan 0.000 0.538 29 N N 3.125 121.834 118.700 0.015 0.000 2.678 29 N HA 0.274 5.014 4.740 0.000 0.000 0.199 29 N C 0.515 176.042 175.510 0.028 0.000 1.353 29 N CA 0.241 53.303 53.050 0.019 0.000 0.916 29 N CB -0.213 38.286 38.487 0.020 0.000 1.057 29 N HN 0.826 nan 8.380 nan 0.000 0.449 30 A N 0.989 123.825 122.820 0.026 0.000 2.505 30 A HA 0.038 4.358 4.320 0.000 0.000 0.271 30 A C 0.900 178.509 177.584 0.042 0.000 1.112 30 A CA -0.297 51.763 52.037 0.037 0.000 0.781 30 A CB 0.302 19.319 19.000 0.028 0.000 1.059 30 A HN 0.378 nan 8.150 nan 0.000 0.508 31 K N 1.867 122.320 120.400 0.089 0.000 2.015 31 K HA 0.044 4.364 4.320 0.000 0.000 0.215 31 K C 0.352 177.015 176.600 0.105 0.000 1.027 31 K CA 1.260 57.626 56.287 0.131 0.000 0.960 31 K CB -0.267 32.410 32.500 0.295 0.000 0.798 31 K HN 0.748 nan 8.250 nan 0.000 0.447 32 Y N -0.725 119.573 120.300 -0.004 0.000 3.106 32 Y HA 0.495 5.045 4.550 -0.000 0.000 0.438 32 Y C 0.412 176.308 175.900 -0.007 0.000 1.222 32 Y CA -0.339 57.757 58.100 -0.007 0.000 1.563 32 Y CB -0.006 38.450 38.460 -0.005 0.000 1.450 32 Y HN 0.373 nan 8.280 nan 0.000 0.842 33 A N -1.396 121.549 122.820 0.209 0.000 2.396 33 A HA 0.506 4.826 4.320 0.000 0.000 0.291 33 A C -0.660 176.967 177.584 0.072 0.000 1.021 33 A CA 0.199 52.295 52.037 0.099 0.000 0.563 33 A CB 0.376 19.409 19.000 0.056 0.000 1.507 33 A HN 0.659 nan 8.150 nan 0.000 0.646 34 T N -2.135 112.445 114.554 0.043 0.000 2.647 34 T HA 0.532 4.882 4.350 0.000 0.000 0.302 34 T C -0.974 173.733 174.700 0.013 0.000 1.389 34 T CA 0.385 62.506 62.100 0.033 0.000 1.037 34 T CB 0.389 69.293 68.868 0.062 0.000 1.755 34 T HN 1.643 nan 8.240 nan 0.000 0.467 35 V N 1.252 121.179 119.914 0.022 0.000 3.051 35 V HA 0.508 4.628 4.120 0.000 0.000 0.306 35 V C 2.004 178.116 176.094 0.029 0.000 1.083 35 V CA 0.918 63.224 62.300 0.010 0.000 1.104 35 V CB 0.467 32.312 31.823 0.037 0.000 1.027 35 V HN 1.578 nan 8.190 nan 0.000 0.483 36 G N 1.332 110.132 108.800 0.001 0.000 2.179 36 G HA2 -0.186 3.774 3.960 0.000 0.000 0.260 36 G HA3 -0.186 3.774 3.960 0.000 0.000 0.260 36 G C -0.087 174.819 174.900 0.011 0.000 0.977 36 G CA 0.185 45.309 45.100 0.040 0.000 0.641 36 G HN 0.743 nan 8.290 nan 0.000 0.533 37 D N 1.120 121.507 120.400 -0.021 0.000 2.464 37 D HA 0.422 5.062 4.640 0.000 0.000 0.243 37 D C 0.593 176.864 176.300 -0.050 0.000 1.104 37 D CA -0.296 53.695 54.000 -0.016 0.000 0.883 37 D CB 1.858 42.661 40.800 0.005 0.000 1.050 37 D HN 0.115 nan 8.370 nan 0.000 0.524 38 V N 3.585 123.459 119.914 -0.066 0.000 2.763 38 V HA 0.063 4.183 4.120 0.000 0.000 0.306 38 V C 1.034 177.102 176.094 -0.043 0.000 1.059 38 V CA 0.136 62.391 62.300 -0.075 0.000 1.138 38 V CB 0.590 32.364 31.823 -0.081 0.000 0.940 38 V HN 0.372 nan 8.190 nan 0.000 0.489 39 I N 3.658 124.202 120.570 -0.043 0.000 3.869 39 I HA 0.858 5.028 4.170 0.000 0.000 0.260 39 I C -0.316 175.786 176.117 -0.025 0.000 1.160 39 I CA -1.040 60.242 61.300 -0.030 0.000 1.248 39 I CB 1.427 39.408 38.000 -0.031 0.000 1.393 39 I HN 0.439 nan 8.210 nan 0.000 0.473 40 V N -1.787 118.115 119.914 -0.020 0.000 2.966 40 V HA 0.919 5.039 4.120 0.000 0.000 0.288 40 V C -0.761 175.325 176.094 -0.012 0.000 1.380 40 V CA -0.549 61.742 62.300 -0.015 0.000 0.966 40 V CB 0.690 32.507 31.823 -0.011 0.000 1.115 40 V HN 1.446 nan 8.190 nan 0.000 0.436 41 A N 2.187 125.001 122.820 -0.010 0.000 2.610 41 A HA 0.976 5.296 4.320 0.000 0.000 0.291 41 A C -0.355 177.225 177.584 -0.007 0.000 1.086 41 A CA -0.127 51.905 52.037 -0.007 0.000 0.677 41 A CB 1.648 20.645 19.000 -0.006 0.000 1.278 41 A HN 2.121 nan 8.150 nan 0.000 0.414 42 S N 0.345 116.042 115.700 -0.006 0.000 2.513 42 S HA 0.528 4.998 4.470 0.000 0.000 0.276 42 S C 0.062 174.654 174.600 -0.013 0.000 1.254 42 S CA -0.613 57.582 58.200 -0.009 0.000 1.053 42 S CB 0.968 64.162 63.200 -0.009 0.000 0.958 42 S HN 1.092 nan 8.310 nan 0.000 0.491 43 V N 4.631 124.538 119.914 -0.012 0.000 2.599 43 V HA 0.074 4.194 4.120 0.000 0.000 0.300 43 V C 0.950 177.030 176.094 -0.023 0.000 1.034 43 V CA 0.251 62.542 62.300 -0.015 0.000 1.115 43 V CB 0.012 31.829 31.823 -0.010 0.000 0.934 43 V HN 0.900 nan 8.190 nan 0.000 0.485 44 K N 3.469 123.851 120.400 -0.030 0.000 3.533 44 K HA 0.177 4.497 4.320 0.000 0.000 0.215 44 K C 0.601 177.181 176.600 -0.033 0.000 1.143 44 K CA -0.308 55.954 56.287 -0.042 0.000 1.479 44 K CB -0.272 32.188 32.500 -0.067 0.000 2.075 44 K HN 0.641 nan 8.250 nan 0.000 0.476 45 E N 2.301 122.480 120.200 -0.034 0.000 2.271 45 E HA 0.118 4.468 4.350 0.000 0.000 0.255 45 E C -1.283 175.311 176.600 -0.010 0.000 1.177 45 E CA 0.040 56.427 56.400 -0.022 0.000 0.946 45 E CB -0.030 29.658 29.700 -0.020 0.000 1.009 45 E HN 0.348 nan 8.360 nan 0.000 0.451 46 A N 6.544 129.359 122.820 -0.009 0.000 2.253 46 A HA 0.412 4.732 4.320 0.000 0.000 0.316 46 A C -0.467 177.117 177.584 0.001 0.000 1.327 46 A CA -0.790 51.245 52.037 -0.003 0.000 0.917 46 A CB 0.331 19.327 19.000 -0.006 0.000 1.162 46 A HN 0.636 nan 8.150 nan 0.000 0.535 47 I N 5.616 126.189 120.570 0.006 0.000 2.269 47 I HA 0.185 4.355 4.170 0.000 0.000 0.293 47 I C -1.529 174.590 176.117 0.005 0.000 1.106 47 I CA -1.764 59.540 61.300 0.007 0.000 1.248 47 I CB 0.161 38.170 38.000 0.014 0.000 1.444 47 I HN 0.433 nan 8.210 nan 0.000 0.497 48 P HA -0.330 nan 4.420 nan 0.000 0.247 48 P C 1.491 178.791 177.300 0.001 0.000 0.823 48 P CA 1.830 64.930 63.100 0.000 0.000 1.117 48 P CB -0.195 31.505 31.700 -0.000 0.000 0.754 49 R N -0.254 120.247 120.500 0.000 0.000 2.265 49 R HA -0.217 4.123 4.340 0.000 0.000 0.268 49 R C 2.154 178.454 176.300 0.000 0.000 1.178 49 R CA 2.609 58.709 56.100 -0.000 0.000 1.005 49 R CB -2.752 27.548 30.300 -0.001 0.000 0.891 49 R HN 0.474 nan 8.270 nan 0.000 0.472 50 G N 0.289 109.090 108.800 0.002 0.000 2.626 50 G HA2 -0.097 3.863 3.960 0.000 0.000 0.224 50 G HA3 -0.097 3.863 3.960 0.000 0.000 0.224 50 G C 1.312 176.213 174.900 0.002 0.000 1.095 50 G CA 2.921 48.023 45.100 0.003 0.000 0.738 50 G HN 1.029 nan 8.290 nan 0.000 0.600 51 A N -2.867 119.954 122.820 0.001 0.000 1.282 51 A HA -0.188 4.132 4.320 0.000 0.000 0.206 51 A C 0.825 178.409 177.584 0.000 0.000 0.914 51 A CA 0.549 52.587 52.037 0.001 0.000 1.105 51 A CB -1.201 17.800 19.000 0.001 0.000 1.466 51 A HN 0.998 nan 8.150 nan 0.000 0.722 52 V N 3.837 123.752 119.914 0.001 0.000 2.364 52 V HA 0.328 4.448 4.120 0.000 0.000 0.252 52 V C 0.620 176.714 176.094 0.000 0.000 1.075 52 V CA 0.904 63.204 62.300 0.001 0.000 1.033 52 V CB 0.081 31.905 31.823 0.001 0.000 1.116 52 V HN 0.553 nan 8.190 nan 0.000 0.488 53 K N 3.159 123.558 120.400 -0.002 0.000 2.526 53 K HA 0.483 4.803 4.320 0.000 0.000 0.256 53 K C 0.220 176.817 176.600 -0.006 0.000 1.035 53 K CA -0.943 55.342 56.287 -0.003 0.000 1.011 53 K CB 1.031 33.529 32.500 -0.003 0.000 1.343 53 K HN 0.527 nan 8.250 nan 0.000 0.510 54 E N 0.001 120.196 120.200 -0.008 0.000 2.641 54 E HA -0.175 4.175 4.350 0.000 0.000 0.272 54 E C 0.684 177.278 176.600 -0.010 0.000 0.990 54 E CA 1.203 57.596 56.400 -0.011 0.000 0.971 54 E CB -0.100 29.591 29.700 -0.014 0.000 0.967 54 E HN 0.826 nan 8.360 nan 0.000 0.464 55 G N 2.822 111.615 108.800 -0.011 0.000 2.168 55 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 55 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 55 G C -0.471 174.424 174.900 -0.007 0.000 0.977 55 G CA 0.498 45.593 45.100 -0.009 0.000 0.659 55 G HN 0.596 nan 8.290 nan 0.000 0.533 56 D N 0.104 120.500 120.400 -0.007 0.000 2.461 56 D HA 0.503 5.143 4.640 0.000 0.000 0.240 56 D C 0.217 176.514 176.300 -0.005 0.000 1.094 56 D CA -0.397 53.600 54.000 -0.005 0.000 0.868 56 D CB 1.841 42.638 40.800 -0.004 0.000 1.062 56 D HN 0.146 nan 8.370 nan 0.000 0.530 57 V N 2.872 122.782 119.914 -0.005 0.000 2.583 57 V HA 0.505 4.625 4.120 0.000 0.000 0.287 57 V C 0.462 176.553 176.094 -0.005 0.000 1.051 57 V CA -0.357 61.940 62.300 -0.006 0.000 1.010 57 V CB 1.073 32.892 31.823 -0.006 0.000 0.988 57 V HN 0.404 nan 8.190 nan 0.000 0.478 58 V N 1.651 121.561 119.914 -0.006 0.000 3.188 58 V HA 0.565 4.685 4.120 0.000 0.000 0.305 58 V C -0.237 175.851 176.094 -0.010 0.000 1.232 58 V CA -1.364 60.932 62.300 -0.006 0.000 1.043 58 V CB 2.052 33.872 31.823 -0.004 0.000 1.068 58 V HN 0.662 nan 8.190 nan 0.000 0.439 59 K N 1.779 122.173 120.400 -0.011 0.000 2.079 59 K HA 0.385 4.705 4.320 0.000 0.000 0.255 59 K C 0.414 177.000 176.600 -0.025 0.000 1.114 59 K CA 0.729 57.006 56.287 -0.017 0.000 1.056 59 K CB -0.002 32.490 32.500 -0.014 0.000 1.176 59 K HN 1.043 nan 8.250 nan 0.000 0.353 60 A N 2.891 125.694 122.820 -0.028 0.000 2.918 60 A HA 0.550 4.870 4.320 0.000 0.000 0.217 60 A C -0.198 177.350 177.584 -0.060 0.000 1.936 60 A CA -0.284 51.732 52.037 -0.035 0.000 0.878 60 A CB 0.676 19.659 19.000 -0.027 0.000 1.828 60 A HN 0.515 nan 8.150 nan 0.000 0.716 61 V N -1.705 118.169 119.914 -0.067 0.000 3.036 61 V HA 0.409 4.529 4.120 0.000 0.000 0.280 61 V C -0.753 175.287 176.094 -0.089 0.000 1.497 61 V CA -0.721 61.520 62.300 -0.099 0.000 0.982 61 V CB 1.369 33.097 31.823 -0.158 0.000 1.171 61 V HN 0.889 nan 8.190 nan 0.000 0.444 62 V N 5.530 125.387 119.914 -0.094 0.000 3.287 62 V HA 0.654 4.774 4.120 0.000 0.000 0.306 62 V C 0.292 176.340 176.094 -0.077 0.000 1.103 62 V CA 1.128 63.377 62.300 -0.084 0.000 1.159 62 V CB 1.244 33.025 31.823 -0.071 0.000 1.036 62 V HN 1.756 nan 8.190 nan 0.000 0.487 63 V N 0.163 120.022 119.914 -0.093 0.000 3.218 63 V HA 0.384 4.504 4.120 0.000 0.000 0.266 63 V C -0.462 175.528 176.094 -0.174 0.000 1.831 63 V CA -1.480 60.775 62.300 -0.074 0.000 0.997 63 V CB 1.341 33.144 31.823 -0.033 0.000 1.324 63 V HN 1.076 nan 8.190 nan 0.000 0.469 64 R N 0.452 120.892 120.500 -0.101 0.000 3.463 64 R HA 0.076 4.416 4.340 0.000 0.000 0.150 64 R C 0.244 176.134 176.300 -0.684 0.000 0.738 64 R CA 1.207 57.182 56.100 -0.208 0.000 0.847 64 R CB -1.164 29.212 30.300 0.127 0.000 1.077 64 R HN 1.794 nan 8.270 nan 0.000 0.301 65 T N -0.924 112.532 114.554 -1.829 0.000 2.544 65 T HA 0.360 4.710 4.350 0.000 0.000 0.231 65 T C 0.540 174.921 174.700 -0.532 0.000 0.794 65 T CA -0.848 60.637 62.100 -1.025 0.000 1.261 65 T CB 0.917 69.296 68.868 -0.816 0.000 1.525 65 T HN 0.403 nan 8.240 nan 0.000 0.477 66 K N 0.510 120.831 120.400 -0.133 0.000 2.190 66 K HA 0.254 4.574 4.320 0.000 0.000 0.202 66 K C 1.676 178.577 176.600 0.502 0.000 1.045 66 K CA 0.262 56.697 56.287 0.246 0.000 0.976 66 K CB -0.588 31.957 32.500 0.076 0.000 0.849 66 K HN 0.638 nan 8.250 nan 0.000 0.468 67 K N 0.926 121.573 120.400 0.411 0.000 2.609 67 K HA -0.232 4.088 4.320 0.000 0.000 0.105 67 K C -0.414 176.380 176.600 0.325 0.000 0.678 67 K CA 1.730 58.270 56.287 0.421 0.000 0.840 67 K CB 0.162 32.902 32.500 0.400 0.000 0.260 67 K HN -0.028 nan 8.250 nan 0.000 1.066 68 E N -0.896 119.418 120.200 0.191 0.000 2.478 68 E HA 0.182 4.532 4.350 0.000 0.000 0.293 68 E C -1.072 175.469 176.600 -0.098 0.000 1.011 68 E CA -0.297 56.026 56.400 -0.129 0.000 0.834 68 E CB 1.581 31.246 29.700 -0.059 0.000 1.226 68 E HN 0.304 nan 8.360 nan 0.000 0.419 69 V N 2.174 121.953 119.914 -0.225 0.000 5.513 69 V HA 0.778 4.898 4.120 0.000 0.000 0.275 69 V C -0.940 175.111 176.094 -0.070 0.000 1.497 69 V CA 0.640 62.880 62.300 -0.101 0.000 0.708 69 V CB 1.328 33.077 31.823 -0.124 0.000 1.382 69 V HN 0.877 nan 8.190 nan 0.000 0.411 70 K N -0.651 119.718 120.400 -0.051 0.000 5.194 70 K HA 0.344 4.664 4.320 0.000 0.000 0.681 70 K C -1.412 175.177 176.600 -0.018 0.000 0.968 70 K CA -0.803 55.462 56.287 -0.036 0.000 0.985 70 K CB 0.201 32.685 32.500 -0.027 0.000 1.870 70 K HN 0.500 nan 8.250 nan 0.000 0.897 71 R N -0.560 119.932 120.500 -0.014 0.000 2.922 71 R HA 0.432 4.772 4.340 0.000 0.000 0.256 71 R C -2.048 174.249 176.300 -0.005 0.000 1.138 71 R CA -2.189 53.907 56.100 -0.006 0.000 0.995 71 R CB 1.303 31.599 30.300 -0.007 0.000 1.226 71 R HN 0.507 nan 8.270 nan 0.000 0.481 72 P HA -0.157 nan 4.420 nan 0.000 0.223 72 P C -0.736 176.562 177.300 -0.005 0.000 1.140 72 P CA 1.522 64.621 63.100 -0.002 0.000 0.783 72 P CB -0.023 31.676 31.700 -0.001 0.000 0.759 73 D N -1.949 118.447 120.400 -0.007 0.000 2.375 73 D HA 0.361 5.001 4.640 0.000 0.000 0.241 73 D C 0.916 177.209 176.300 -0.013 0.000 1.361 73 D CA -0.433 53.562 54.000 -0.009 0.000 0.995 73 D CB 0.602 41.398 40.800 -0.008 0.000 1.312 73 D HN 0.045 nan 8.370 nan 0.000 0.576 74 G N 2.563 111.353 108.800 -0.016 0.000 2.672 74 G HA2 -0.366 3.594 3.960 0.000 0.000 0.356 74 G HA3 -0.366 3.594 3.960 0.000 0.000 0.356 74 G C 0.692 175.577 174.900 -0.025 0.000 1.312 74 G CA 1.541 46.628 45.100 -0.022 0.000 0.980 74 G HN 1.428 nan 8.290 nan 0.000 0.540 75 S N -1.697 113.986 115.700 -0.029 0.000 3.482 75 S HA -0.077 4.393 4.470 0.000 0.000 0.294 75 S C 0.831 175.402 174.600 -0.048 0.000 1.244 75 S CA 1.292 59.473 58.200 -0.032 0.000 0.911 75 S CB -1.855 61.332 63.200 -0.022 0.000 1.070 75 S HN 2.285 nan 8.310 nan 0.000 0.614 76 A N 0.711 123.495 122.820 -0.060 0.000 2.409 76 A HA 0.675 4.995 4.320 0.000 0.000 0.246 76 A C 0.342 177.850 177.584 -0.128 0.000 1.099 76 A CA 0.312 52.293 52.037 -0.093 0.000 0.789 76 A CB 0.325 19.272 19.000 -0.089 0.000 1.053 76 A HN 0.802 nan 8.150 nan 0.000 0.503 77 I N 0.063 120.503 120.570 -0.216 0.000 2.685 77 I HA 0.292 4.462 4.170 0.000 0.000 0.289 77 I C -0.488 175.331 176.117 -0.496 0.000 1.292 77 I CA -0.392 60.750 61.300 -0.263 0.000 1.050 77 I CB 1.680 39.557 38.000 -0.205 0.000 1.301 77 I HN 0.931 nan 8.210 nan 0.000 0.425 78 R N 6.722 127.002 120.500 -0.366 0.000 2.357 78 R HA 0.536 4.876 4.340 0.000 0.000 0.296 78 R C -1.439 174.687 176.300 -0.290 0.000 1.052 78 R CA -0.314 55.538 56.100 -0.414 0.000 0.988 78 R CB 0.762 30.980 30.300 -0.137 0.000 1.025 78 R HN 0.352 nan 8.270 nan 0.000 0.469 79 F N 1.706 121.654 119.950 -0.003 0.000 2.450 79 F HA 0.358 4.885 4.527 -0.000 0.000 0.332 79 F C -0.003 175.793 175.800 -0.007 0.000 1.093 79 F CA -1.915 56.083 58.000 -0.004 0.000 1.003 79 F CB 1.015 40.012 39.000 -0.005 0.000 1.151 79 F HN 0.432 nan 8.300 nan 0.000 0.474 80 D N 0.546 121.070 120.400 0.207 0.000 2.491 80 D HA 0.109 4.749 4.640 0.000 0.000 0.228 80 D C -0.023 176.315 176.300 0.063 0.000 1.183 80 D CA 0.307 54.375 54.000 0.114 0.000 0.827 80 D CB 0.031 40.872 40.800 0.070 0.000 0.989 80 D HN 0.653 nan 8.370 nan 0.000 0.494 81 D N -1.091 119.335 120.400 0.044 0.000 3.455 81 D HA 0.296 4.936 4.640 0.000 0.000 0.320 81 D C -1.028 175.209 176.300 -0.105 0.000 1.401 81 D CA -0.576 53.409 54.000 -0.025 0.000 0.982 81 D CB 0.875 41.658 40.800 -0.029 0.000 1.397 81 D HN -0.068 nan 8.370 nan 0.000 0.607 82 N N -1.461 117.168 118.700 -0.118 0.000 2.846 82 N HA 0.603 5.343 4.740 0.000 0.000 0.248 82 N C -1.664 173.771 175.510 -0.125 0.000 1.097 82 N CA -0.507 52.449 53.050 -0.156 0.000 1.013 82 N CB 2.191 40.602 38.487 -0.127 0.000 1.686 82 N HN 0.761 nan 8.380 nan 0.000 0.520 83 A N 0.839 123.586 122.820 -0.123 0.000 2.602 83 A HA 1.026 5.346 4.320 0.000 0.000 0.290 83 A C -1.584 175.957 177.584 -0.071 0.000 1.114 83 A CA -0.259 51.719 52.037 -0.099 0.000 0.683 83 A CB 1.563 20.504 19.000 -0.099 0.000 1.281 83 A HN 1.014 nan 8.150 nan 0.000 0.416 84 A N -0.776 122.017 122.820 -0.044 0.000 2.597 84 A HA 0.681 5.001 4.320 0.000 0.000 0.292 84 A C -0.611 176.972 177.584 -0.001 0.000 1.057 84 A CA 0.152 52.170 52.037 -0.032 0.000 0.674 84 A CB 0.029 19.004 19.000 -0.042 0.000 1.278 84 A HN 1.637 nan 8.150 nan 0.000 0.416 85 V N -0.573 119.334 119.914 -0.011 0.000 6.922 85 V HA 0.547 4.667 4.120 0.000 0.000 0.263 85 V C 0.229 176.319 176.094 -0.005 0.000 1.682 85 V CA 0.276 62.579 62.300 0.005 0.000 0.590 85 V CB 0.221 32.041 31.823 -0.006 0.000 1.604 85 V HN 0.892 nan 8.190 nan 0.000 0.353 86 I N -0.544 120.018 120.570 -0.014 0.000 3.573 86 I HA 0.264 4.434 4.170 0.000 0.000 0.333 86 I C -0.154 175.952 176.117 -0.019 0.000 1.348 86 I CA -0.287 61.005 61.300 -0.013 0.000 0.942 86 I CB 0.373 38.372 38.000 -0.001 0.000 2.102 86 I HN 0.170 nan 8.210 nan 0.000 0.736 87 I N 3.074 123.624 120.570 -0.034 0.000 2.763 87 I HA -0.273 3.897 4.170 0.000 0.000 0.135 87 I C 0.930 177.039 176.117 -0.013 0.000 0.890 87 I CA 1.052 62.332 61.300 -0.033 0.000 2.762 87 I CB -1.377 36.581 38.000 -0.070 0.000 0.584 87 I HN 0.465 nan 8.210 nan 0.000 0.355 88 N N 5.092 123.791 118.700 -0.001 0.000 2.187 88 N HA -0.162 4.578 4.740 0.000 0.000 0.236 88 N C 1.423 176.938 175.510 0.009 0.000 1.244 88 N CA 0.821 53.874 53.050 0.005 0.000 0.850 88 N CB 0.290 38.782 38.487 0.009 0.000 1.090 88 N HN 0.486 nan 8.380 nan 0.000 0.450 89 N N 0.740 119.445 118.700 0.009 0.000 2.225 89 N HA -0.309 4.431 4.740 0.000 0.000 0.198 89 N C -0.059 175.465 175.510 0.023 0.000 0.959 89 N CA 1.790 54.848 53.050 0.014 0.000 0.915 89 N CB -0.242 38.253 38.487 0.013 0.000 1.072 89 N HN 0.627 nan 8.380 nan 0.000 0.620 90 Q N 1.417 121.232 119.800 0.026 0.000 2.673 90 Q HA 0.363 4.703 4.340 0.000 0.000 0.224 90 Q C -0.228 175.802 176.000 0.050 0.000 1.226 90 Q CA -0.380 55.446 55.803 0.039 0.000 1.019 90 Q CB 0.224 28.982 28.738 0.032 0.000 1.312 90 Q HN 0.125 nan 8.270 nan 0.000 0.566 91 L N -0.757 120.505 121.223 0.065 0.000 4.480 91 L HA -0.311 4.029 4.340 0.000 0.000 0.497 91 L C 0.195 177.103 176.870 0.065 0.000 0.976 91 L CA 1.873 56.764 54.840 0.086 0.000 0.966 91 L CB -2.443 39.738 42.059 0.202 0.000 1.767 91 L HN 0.853 nan 8.230 nan 0.000 1.141 92 E N 2.084 122.309 120.200 0.041 0.000 2.400 92 E HA 0.284 4.634 4.350 0.000 0.000 0.232 92 E C -2.125 174.485 176.600 0.016 0.000 0.988 92 E CA -2.182 54.236 56.400 0.031 0.000 0.823 92 E CB 1.097 30.815 29.700 0.030 0.000 1.246 92 E HN 0.139 nan 8.360 nan 0.000 0.441 93 P HA -0.118 nan 4.420 nan 0.000 0.264 93 P C -0.333 176.969 177.300 0.004 0.000 1.173 93 P CA 0.067 63.167 63.100 -0.000 0.000 0.761 93 P CB 0.604 32.301 31.700 -0.005 0.000 0.794 94 R N 1.570 122.071 120.500 0.003 0.000 2.500 94 R HA 0.102 4.442 4.340 0.000 0.000 0.212 94 R C 1.469 177.771 176.300 0.005 0.000 1.330 94 R CA 0.373 56.475 56.100 0.004 0.000 1.262 94 R CB -1.364 28.938 30.300 0.003 0.000 0.998 94 R HN 0.537 nan 8.270 nan 0.000 0.484 95 G N 0.485 109.289 108.800 0.005 0.000 2.821 95 G HA2 0.035 3.995 3.960 0.000 0.000 0.289 95 G HA3 0.035 3.995 3.960 0.000 0.000 0.289 95 G C 0.797 175.696 174.900 -0.003 0.000 0.771 95 G CA -0.345 44.759 45.100 0.006 0.000 1.908 95 G HN 0.343 nan 8.290 nan 0.000 0.539 96 T N -1.265 113.284 114.554 -0.007 0.000 3.160 96 T HA 0.210 4.560 4.350 0.000 0.000 0.257 96 T C 1.014 175.693 174.700 -0.035 0.000 1.147 96 T CA 0.141 62.231 62.100 -0.017 0.000 1.064 96 T CB 0.376 69.235 68.868 -0.015 0.000 0.949 96 T HN 0.275 nan 8.240 nan 0.000 0.526 97 R N -0.534 119.940 120.500 -0.044 0.000 2.781 97 R HA 0.790 5.130 4.340 0.000 0.000 0.269 97 R C -1.140 175.098 176.300 -0.104 0.000 1.025 97 R CA -0.693 55.349 56.100 -0.096 0.000 0.914 97 R CB 1.598 31.813 30.300 -0.140 0.000 1.236 97 R HN 0.127 nan 8.270 nan 0.000 0.465 98 V N -0.291 119.505 119.914 -0.196 0.000 3.105 98 V HA 0.764 4.884 4.120 0.000 0.000 0.311 98 V C -1.181 174.700 176.094 -0.355 0.000 1.282 98 V CA -0.376 61.841 62.300 -0.139 0.000 1.065 98 V CB 2.293 34.082 31.823 -0.056 0.000 1.136 98 V HN 0.637 nan 8.190 nan 0.000 0.469 99 F N -0.434 119.519 119.950 0.005 0.000 4.112 99 F HA 0.735 5.262 4.527 -0.000 0.000 0.305 99 F C 0.940 176.747 175.800 0.012 0.000 1.347 99 F CA 0.196 58.200 58.000 0.007 0.000 0.924 99 F CB 0.200 39.203 39.000 0.005 0.000 1.862 99 F HN 0.714 nan 8.300 nan 0.000 0.462 100 G N 0.242 109.220 108.800 0.297 0.000 2.588 100 G HA2 0.551 4.511 3.960 0.000 0.000 0.281 100 G HA3 0.551 4.511 3.960 0.000 0.000 0.281 100 G C -2.740 172.227 174.900 0.112 0.000 1.236 100 G CA -0.942 44.251 45.100 0.155 0.000 0.969 100 G HN 0.223 nan 8.290 nan 0.000 0.504 101 P HA 0.559 nan 4.420 nan 0.000 0.296 101 P C -0.093 177.254 177.300 0.077 0.000 1.310 101 P CA -0.428 62.715 63.100 0.073 0.000 0.900 101 P CB 2.282 34.018 31.700 0.059 0.000 1.111 102 V N -1.472 118.489 119.914 0.079 0.000 6.446 102 V HA 0.537 4.657 4.120 0.000 0.000 0.077 102 V C 0.228 176.378 176.094 0.093 0.000 0.921 102 V CA -0.169 62.189 62.300 0.097 0.000 1.064 102 V CB -0.681 31.219 31.823 0.130 0.000 2.061 102 V HN 0.422 nan 8.190 nan 0.000 0.511 103 A N 3.022 125.905 122.820 0.106 0.000 2.594 103 A HA 0.280 4.600 4.320 0.000 0.000 0.291 103 A C 1.340 178.977 177.584 0.088 0.000 1.374 103 A CA 0.542 52.641 52.037 0.102 0.000 1.025 103 A CB -0.611 18.454 19.000 0.108 0.000 1.072 103 A HN 0.827 nan 8.150 nan 0.000 0.555 104 R N 1.948 122.493 120.500 0.075 0.000 2.343 104 R HA -0.050 4.290 4.340 0.000 0.000 0.202 104 R C -0.135 176.211 176.300 0.076 0.000 1.023 104 R CA 0.941 57.082 56.100 0.069 0.000 1.084 104 R CB -0.250 30.081 30.300 0.051 0.000 0.956 104 R HN 0.692 nan 8.270 nan 0.000 0.478 105 E N 0.741 120.994 120.200 0.089 0.000 2.250 105 E HA -0.024 4.326 4.350 0.000 0.000 0.192 105 E C 1.826 178.510 176.600 0.141 0.000 0.986 105 E CA 0.381 56.837 56.400 0.094 0.000 0.849 105 E CB -0.238 29.515 29.700 0.090 0.000 0.797 105 E HN 0.266 nan 8.360 nan 0.000 0.482 106 L N 1.208 122.546 121.223 0.192 0.000 2.291 106 L HA 0.007 4.347 4.340 0.000 0.000 0.214 106 L C 2.591 179.694 176.870 0.388 0.000 1.120 106 L CA 1.011 56.089 54.840 0.396 0.000 0.799 106 L CB -0.674 41.572 42.059 0.311 0.000 0.925 106 L HN 0.055 nan 8.230 nan 0.000 0.446 107 R N 0.244 120.858 120.500 0.190 0.000 2.092 107 R HA -0.132 4.208 4.340 0.000 0.000 0.231 107 R C 1.808 178.116 176.300 0.013 0.000 1.119 107 R CA 1.291 57.453 56.100 0.103 0.000 0.970 107 R CB -0.048 30.297 30.300 0.075 0.000 0.864 107 R HN 0.338 nan 8.270 nan 0.000 0.440 108 E N 0.737 120.947 120.200 0.016 0.000 2.158 108 E HA -0.099 4.251 4.350 0.000 0.000 0.191 108 E C 1.831 178.384 176.600 -0.079 0.000 0.982 108 E CA 0.673 57.059 56.400 -0.022 0.000 0.823 108 E CB 0.066 29.768 29.700 0.004 0.000 0.766 108 E HN 0.317 nan 8.360 nan 0.000 0.468 109 K N -0.029 120.315 120.400 -0.093 0.000 2.097 109 K HA -0.045 4.275 4.320 0.000 0.000 0.205 109 K C 1.225 177.541 176.600 -0.473 0.000 1.050 109 K CA 1.090 57.260 56.287 -0.196 0.000 0.938 109 K CB 0.026 32.492 32.500 -0.057 0.000 0.718 109 K HN 0.222 nan 8.250 nan 0.000 0.442 110 G N 0.944 109.338 108.800 -0.676 0.000 2.508 110 G HA2 0.043 4.003 3.960 0.000 0.000 0.232 110 G HA3 0.043 4.003 3.960 0.000 0.000 0.232 110 G C -0.633 173.683 174.900 -0.972 0.000 1.450 110 G CA -0.822 43.868 45.100 -0.684 0.000 0.923 110 G HN 0.084 nan 8.290 nan 0.000 0.559 111 F N 0.427 120.385 119.950 0.013 0.000 2.605 111 F HA 0.409 4.936 4.527 0.000 0.000 0.391 111 F C 1.857 177.665 175.800 0.014 0.000 1.429 111 F CA -0.842 57.166 58.000 0.013 0.000 1.138 111 F CB -0.158 38.851 39.000 0.016 0.000 1.198 111 F HN 0.262 nan 8.300 nan 0.000 0.516 112 M N 0.550 120.211 119.600 0.102 0.000 2.255 112 M HA -0.310 4.170 4.480 0.000 0.000 0.260 112 M C 2.430 178.781 176.300 0.085 0.000 1.069 112 M CA 2.416 57.761 55.300 0.074 0.000 1.089 112 M CB -0.399 32.221 32.600 0.033 0.000 1.269 112 M HN 0.302 nan 8.290 nan 0.000 0.434 113 K N 1.056 121.503 120.400 0.078 0.000 1.987 113 K HA -0.285 4.035 4.320 0.000 0.000 0.232 113 K C 1.644 178.285 176.600 0.068 0.000 1.034 113 K CA 2.630 58.957 56.287 0.066 0.000 1.013 113 K CB -1.855 30.685 32.500 0.068 0.000 0.736 113 K HN 0.590 nan 8.250 nan 0.000 0.446 114 I N 0.253 120.875 120.570 0.086 0.000 2.238 114 I HA -0.330 3.840 4.170 0.000 0.000 0.195 114 I C 2.128 178.286 176.117 0.068 0.000 0.987 114 I CA 1.529 62.868 61.300 0.066 0.000 1.325 114 I CB -1.260 36.772 38.000 0.053 0.000 1.059 114 I HN 0.136 nan 8.210 nan 0.000 0.391 115 V N 0.845 120.812 119.914 0.089 0.000 2.289 115 V HA -0.470 3.650 4.120 0.000 0.000 0.250 115 V C 2.811 178.942 176.094 0.062 0.000 1.034 115 V CA 3.448 65.798 62.300 0.083 0.000 1.093 115 V CB -1.943 29.948 31.823 0.113 0.000 0.742 115 V HN 0.859 nan 8.190 nan 0.000 0.491 116 S N -0.198 115.537 115.700 0.059 0.000 2.413 116 S HA -0.228 4.242 4.470 0.000 0.000 0.237 116 S C 1.781 176.401 174.600 0.034 0.000 1.044 116 S CA 2.410 60.636 58.200 0.042 0.000 1.024 116 S CB -0.547 62.675 63.200 0.037 0.000 0.829 116 S HN 0.450 nan 8.310 nan 0.000 0.475 117 L N 1.171 122.415 121.223 0.034 0.000 1.955 117 L HA -0.016 4.324 4.340 0.000 0.000 0.213 117 L C 1.784 178.667 176.870 0.022 0.000 1.072 117 L CA 0.942 55.797 54.840 0.024 0.000 0.755 117 L CB -1.059 41.013 42.059 0.022 0.000 0.888 117 L HN 0.419 nan 8.230 nan 0.000 0.432 118 A N 1.996 124.833 122.820 0.028 0.000 2.517 118 A HA 0.108 4.428 4.320 0.000 0.000 0.284 118 A C -2.008 175.596 177.584 0.033 0.000 1.195 118 A CA -1.042 51.013 52.037 0.031 0.000 0.873 118 A CB -1.206 17.822 19.000 0.046 0.000 1.055 118 A HN 0.145 nan 8.150 nan 0.000 0.538 119 P HA 0.079 nan 4.420 nan 0.000 0.259 119 P C 0.166 177.486 177.300 0.033 0.000 1.163 119 P CA 0.852 63.967 63.100 0.024 0.000 0.760 119 P CB 0.296 32.006 31.700 0.016 0.000 0.762 120 E N 0.887 121.106 120.200 0.032 0.000 8.961 120 E HA -0.066 4.284 4.350 0.000 0.000 0.470 120 E C -1.204 175.421 176.600 0.043 0.000 1.290 120 E CA 0.899 57.320 56.400 0.035 0.000 2.247 120 E CB -0.775 28.946 29.700 0.034 0.000 1.017 120 E HN 0.418 nan 8.360 nan 0.000 0.265 121 V N -0.567 119.372 119.914 0.042 0.000 3.258 121 V HA 0.925 5.045 4.120 0.000 0.000 0.299 121 V C -0.665 175.456 176.094 0.045 0.000 1.376 121 V CA -0.753 61.577 62.300 0.049 0.000 1.063 121 V CB 1.827 33.680 31.823 0.050 0.000 1.103 121 V HN 0.804 nan 8.190 nan 0.000 0.451 122 L N 0.000 121.254 121.223 0.051 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.865 54.840 0.041 0.000 0.813 122 L CB 0.000 42.081 42.059 0.037 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502