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 3fw5_1_C DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKDPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTSELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.724 174.700 0.040 0.000 1.109 4 T CA 0.000 62.128 62.100 0.047 0.000 1.349 4 T CB 0.000 68.907 68.868 0.064 0.000 0.612 5 S N 2.517 118.238 115.700 0.036 0.000 2.597 5 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 5 S C -1.966 172.643 174.600 0.015 0.000 1.132 5 S CA -0.508 57.703 58.200 0.019 0.000 0.835 5 S CB 1.408 64.615 63.200 0.011 0.000 1.092 5 S HN 1.177 nan 8.310 nan 0.000 0.457 6 D N 0.692 121.091 120.400 -0.002 0.000 7.547 6 D HA -0.107 4.533 4.640 -0.000 0.000 0.255 6 D C -1.450 174.847 176.300 -0.005 0.000 2.090 6 D CA 0.956 54.952 54.000 -0.006 0.000 1.914 6 D CB -0.513 40.289 40.800 0.003 0.000 0.809 6 D HN 0.426 nan 8.370 nan 0.000 0.513 7 L N 2.472 123.679 121.223 -0.028 0.000 2.401 7 L HA 0.558 4.898 4.340 -0.000 0.000 0.266 7 L C 0.417 177.270 176.870 -0.028 0.000 0.991 7 L CA -1.244 53.575 54.840 -0.036 0.000 0.818 7 L CB 1.652 43.657 42.059 -0.091 0.000 1.321 7 L HN 0.320 nan 8.230 nan 0.000 0.413 8 I N 4.447 124.995 120.570 -0.035 0.000 2.618 8 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 8 I C -1.742 174.435 176.117 0.101 0.000 1.146 8 I CA -1.214 60.086 61.300 0.000 0.000 1.425 8 I CB 0.470 38.438 38.000 -0.054 0.000 1.383 8 I HN 0.298 nan 8.210 nan 0.000 0.562 9 P HA 0.085 nan 4.420 nan 0.000 0.271 9 P C -0.631 176.632 177.300 -0.061 0.000 1.218 9 P CA -0.414 62.686 63.100 0.000 0.000 0.780 9 P CB 0.634 32.303 31.700 -0.051 0.000 0.901 10 A N 5.018 127.755 122.820 -0.137 0.000 2.498 10 A HA 0.345 4.665 4.320 -0.000 0.000 0.239 10 A C -1.677 175.631 177.584 -0.460 0.000 1.068 10 A CA -0.803 50.939 52.037 -0.491 0.000 0.766 10 A CB -1.274 17.614 19.000 -0.186 0.000 1.003 10 A HN 0.463 nan 8.150 nan 0.000 0.497 11 P HA 0.316 nan 4.420 nan 0.000 0.276 11 P C -2.689 174.442 177.300 -0.282 0.000 1.244 11 P CA -1.337 61.523 63.100 -0.399 0.000 0.801 11 P CB -0.207 31.221 31.700 -0.454 0.000 1.006 12 P HA 0.145 nan 4.420 nan 0.000 0.271 12 P C 1.088 178.262 177.300 -0.211 0.000 1.216 12 P CA -0.085 62.913 63.100 -0.171 0.000 0.776 12 P CB 0.793 32.414 31.700 -0.131 0.000 0.881 13 L N 1.750 122.861 121.223 -0.186 0.000 2.265 13 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 13 L C 2.511 179.268 176.870 -0.188 0.000 1.117 13 L CA 1.697 56.402 54.840 -0.224 0.000 0.782 13 L CB -0.819 41.148 42.059 -0.153 0.000 0.914 13 L HN 0.472 nan 8.230 nan 0.000 0.441 14 S N -0.337 115.279 115.700 -0.140 0.000 2.440 14 S HA -0.204 4.266 4.470 -0.000 0.000 0.238 14 S C 1.741 176.278 174.600 -0.105 0.000 1.010 14 S CA 0.936 59.072 58.200 -0.107 0.000 0.972 14 S CB -0.260 62.889 63.200 -0.084 0.000 0.774 14 S HN 0.459 nan 8.310 nan 0.000 0.501 15 K N 0.657 120.975 120.400 -0.138 0.000 2.404 15 K HA 0.246 4.566 4.320 -0.000 0.000 0.194 15 K C -0.634 175.916 176.600 -0.084 0.000 1.023 15 K CA 0.054 56.273 56.287 -0.112 0.000 1.094 15 K CB 0.533 32.941 32.500 -0.153 0.000 0.841 15 K HN 0.239 nan 8.250 nan 0.000 0.523 16 V N 3.696 123.509 119.914 -0.168 0.000 2.293 16 V HA 0.199 4.319 4.120 -0.000 0.000 0.275 16 V C -2.374 173.650 176.094 -0.116 0.000 1.021 16 V CA -2.149 60.056 62.300 -0.159 0.000 0.815 16 V CB 0.730 32.182 31.823 -0.618 0.000 1.025 16 V HN 0.011 nan 8.190 nan 0.000 0.448 17 P HA 0.201 nan 4.420 nan 0.000 0.270 17 P C -0.743 176.486 177.300 -0.118 0.000 1.223 17 P CA -0.321 62.720 63.100 -0.099 0.000 0.785 17 P CB 0.690 32.315 31.700 -0.124 0.000 0.923 18 L N 1.647 122.809 121.223 -0.101 0.000 2.341 18 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 18 L C -0.336 176.493 176.870 -0.069 0.000 1.005 18 L CA -0.960 53.817 54.840 -0.104 0.000 0.818 18 L CB 1.514 43.511 42.059 -0.103 0.000 1.259 18 L HN 0.179 nan 8.230 nan 0.000 0.418 19 Q N 3.185 122.949 119.800 -0.061 0.000 2.247 19 Q HA 0.028 4.368 4.340 -0.000 0.000 0.288 19 Q C -0.403 175.642 176.000 0.075 0.000 1.079 19 Q CA 0.808 56.622 55.803 0.019 0.000 0.932 19 Q CB 0.337 29.122 28.738 0.079 0.000 1.133 19 Q HN 0.705 nan 8.270 nan 0.000 0.377 20 Q N 4.132 123.974 119.800 0.070 0.000 2.330 20 Q HA -0.021 4.319 4.340 -0.000 0.000 0.279 20 Q C -0.412 175.668 176.000 0.133 0.000 1.024 20 Q CA 0.267 56.117 55.803 0.078 0.000 0.900 20 Q CB 0.389 29.160 28.738 0.055 0.000 1.221 20 Q HN 0.850 nan 8.270 nan 0.000 0.396 21 N N 3.117 121.888 118.700 0.118 0.000 2.688 21 N HA -0.265 4.475 4.740 -0.000 0.000 0.258 21 N C -1.407 174.216 175.510 0.188 0.000 1.016 21 N CA 0.565 53.688 53.050 0.122 0.000 0.747 21 N CB -1.266 37.269 38.487 0.080 0.000 0.895 21 N HN 0.603 nan 8.380 nan 0.000 0.543 22 F N 1.088 121.093 119.950 0.092 0.000 2.578 22 F HA 0.139 4.666 4.527 -0.000 0.000 0.376 22 F C 0.624 176.523 175.800 0.165 0.000 1.085 22 F CA 0.089 58.188 58.000 0.164 0.000 1.260 22 F CB 0.562 39.612 39.000 0.085 0.000 1.095 22 F HN 0.173 nan 8.300 nan 0.000 0.573 23 Q N 6.198 125.621 119.800 -0.629 0.000 2.466 23 Q HA 0.090 4.430 4.340 -0.000 0.000 0.242 23 Q C 0.620 176.202 176.000 -0.696 0.000 1.046 23 Q CA -0.385 55.074 55.803 -0.573 0.000 0.841 23 Q CB 1.006 29.358 28.738 -0.643 0.000 1.193 23 Q HN 0.804 nan 8.270 nan 0.000 0.508 24 D N 2.071 122.256 120.400 -0.358 0.000 2.144 24 D HA -0.233 4.407 4.640 -0.000 0.000 0.199 24 D C 1.065 177.492 176.300 0.211 0.000 0.984 24 D CA 1.346 55.416 54.000 0.117 0.000 0.834 24 D CB -0.062 40.924 40.800 0.310 0.000 0.955 24 D HN 0.434 nan 8.370 nan 0.000 0.465 25 N N 0.697 119.423 118.700 0.043 0.000 2.188 25 N HA -0.207 4.533 4.740 -0.000 0.000 0.184 25 N C 1.553 177.088 175.510 0.043 0.000 1.018 25 N CA 1.081 54.162 53.050 0.052 0.000 0.858 25 N CB -0.494 37.984 38.487 -0.015 0.000 0.989 25 N HN 0.211 nan 8.380 nan 0.000 0.426 26 Q N -0.367 119.389 119.800 -0.074 0.000 2.245 26 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 26 Q C 1.446 177.594 176.000 0.246 0.000 0.955 26 Q CA 0.384 56.132 55.803 -0.091 0.000 0.870 26 Q CB -0.323 28.076 28.738 -0.566 0.000 0.945 26 Q HN 0.463 nan 8.270 nan 0.000 0.461 27 F N 2.282 122.387 119.950 0.258 0.000 2.558 27 F HA -0.041 4.486 4.527 0.000 0.000 0.298 27 F C 1.362 177.376 175.800 0.356 0.000 1.119 27 F CA -0.132 58.156 58.000 0.480 0.000 1.451 27 F CB 0.391 39.685 39.000 0.490 0.000 1.091 27 F HN 0.039 nan 8.300 nan 0.000 0.563 28 Q N 0.531 120.514 119.800 0.305 0.000 2.471 28 Q HA 0.499 4.839 4.340 -0.000 0.000 0.223 28 Q C 0.456 176.419 176.000 -0.062 0.000 1.045 28 Q CA 0.125 56.049 55.803 0.200 0.000 0.956 28 Q CB 1.052 29.990 28.738 0.332 0.000 1.249 28 Q HN 0.286 nan 8.270 nan 0.000 0.549 29 G N 0.381 109.131 108.800 -0.085 0.000 2.409 29 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.421 29 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.421 29 G C -1.521 173.172 174.900 -0.345 0.000 1.259 29 G CA -0.332 44.622 45.100 -0.244 0.000 1.011 29 G HN 0.800 nan 8.290 nan 0.000 0.497 30 K N -0.463 119.655 120.400 -0.471 0.000 2.201 30 K HA 0.568 4.888 4.320 -0.000 0.000 0.278 30 K C -1.112 175.040 176.600 -0.747 0.000 1.027 30 K CA -0.704 55.287 56.287 -0.494 0.000 0.909 30 K CB 0.743 32.972 32.500 -0.452 0.000 1.062 30 K HN 0.458 nan 8.250 nan 0.000 0.465 31 W N 3.244 124.228 121.300 -0.527 0.000 2.702 31 W HA 0.326 4.986 4.660 -0.000 0.000 0.331 31 W C -0.914 175.305 176.519 -0.500 0.000 1.049 31 W CA -0.713 56.301 57.345 -0.553 0.000 1.230 31 W CB 0.996 29.906 29.460 -0.918 0.000 1.408 31 W HN 0.435 nan 8.180 nan 0.000 0.492 32 Y N 1.262 121.630 120.300 0.113 0.000 2.310 32 Y HA 0.393 4.943 4.550 -0.000 0.000 0.326 32 Y C 0.452 176.422 175.900 0.118 0.000 1.151 32 Y CA -1.022 57.114 58.100 0.059 0.000 1.195 32 Y CB 0.795 39.278 38.460 0.037 0.000 1.210 32 Y HN -0.008 nan 8.280 nan 0.000 0.483 33 V N 4.810 124.783 119.914 0.097 0.000 2.313 33 V HA 0.002 4.122 4.120 -0.000 0.000 0.252 33 V C 0.865 176.947 176.094 -0.019 0.000 1.112 33 V CA -0.168 62.109 62.300 -0.038 0.000 0.984 33 V CB -0.219 31.277 31.823 -0.546 0.000 1.157 33 V HN 0.859 nan 8.190 nan 0.000 0.493 34 V N 1.769 121.712 119.914 0.049 0.000 3.129 34 V HA 0.468 4.588 4.120 -0.000 0.000 0.259 34 V C 0.875 176.991 176.094 0.037 0.000 1.116 34 V CA 1.072 63.412 62.300 0.066 0.000 1.127 34 V CB -0.188 31.698 31.823 0.105 0.000 0.742 34 V HN 0.699 nan 8.190 nan 0.000 0.474 35 G N -0.231 108.445 108.800 -0.206 0.000 2.719 35 G HA2 0.644 4.604 3.960 -0.000 0.000 0.298 35 G HA3 0.644 4.604 3.960 -0.000 0.000 0.298 35 G C -1.921 172.736 174.900 -0.406 0.000 1.411 35 G CA -0.553 44.247 45.100 -0.500 0.000 0.991 35 G HN 0.211 nan 8.290 nan 0.000 0.509 36 L N 1.156 122.287 121.223 -0.153 0.000 2.470 36 L HA 0.781 5.121 4.340 -0.000 0.000 0.268 36 L C -0.545 176.411 176.870 0.143 0.000 0.964 36 L CA -0.815 54.061 54.840 0.060 0.000 0.839 36 L CB 1.885 43.968 42.059 0.040 0.000 1.276 36 L HN 0.861 nan 8.230 nan 0.000 0.403 37 A N 2.915 125.861 122.820 0.210 0.000 2.475 37 A HA 1.010 5.330 4.320 -0.000 0.000 0.301 37 A C -0.561 176.991 177.584 -0.054 0.000 1.059 37 A CA 0.061 52.119 52.037 0.034 0.000 0.710 37 A CB 2.118 21.055 19.000 -0.104 0.000 1.288 37 A HN 0.913 nan 8.150 nan 0.000 0.408 38 G N 0.222 108.931 108.800 -0.151 0.000 2.328 38 G HA2 0.405 4.365 3.960 -0.000 0.000 0.295 38 G HA3 0.405 4.365 3.960 -0.000 0.000 0.295 38 G C -0.108 174.569 174.900 -0.371 0.000 1.413 38 G CA 0.086 44.932 45.100 -0.423 0.000 0.817 38 G HN 1.190 nan 8.290 nan 0.000 0.546 39 N N -0.771 117.528 118.700 -0.668 0.000 2.494 39 N HA 0.176 4.916 4.740 -0.000 0.000 0.182 39 N C 1.412 176.921 175.510 -0.002 0.000 1.076 39 N CA 1.428 54.245 53.050 -0.389 0.000 0.908 39 N CB 0.243 38.535 38.487 -0.324 0.000 0.967 39 N HN 0.914 nan 8.380 nan 0.000 0.449 40 A N -0.023 122.828 122.820 0.052 0.000 2.503 40 A HA 0.367 4.687 4.320 -0.000 0.000 0.263 40 A C 0.064 177.668 177.584 0.034 0.000 1.258 40 A CA -0.420 51.683 52.037 0.109 0.000 0.936 40 A CB 0.165 19.220 19.000 0.091 0.000 1.070 40 A HN 0.130 nan 8.150 nan 0.000 0.522 41 I N 1.015 121.620 120.570 0.059 0.000 2.336 41 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 41 I C -0.482 175.570 176.117 -0.109 0.000 0.991 41 I CA -0.412 60.883 61.300 -0.009 0.000 1.227 41 I CB 0.983 38.977 38.000 -0.009 0.000 1.366 41 I HN 0.084 nan 8.210 nan 0.000 0.466 42 L N 5.506 126.632 121.223 -0.161 0.000 2.401 42 L HA 0.483 4.823 4.340 -0.000 0.000 0.266 42 L C 0.326 177.113 176.870 -0.139 0.000 0.991 42 L CA -0.786 53.897 54.840 -0.262 0.000 0.818 42 L CB 2.577 44.497 42.059 -0.233 0.000 1.321 42 L HN 0.540 nan 8.230 nan 0.000 0.413 43 R N 1.906 122.330 120.500 -0.127 0.000 2.537 43 R HA 0.123 4.463 4.340 -0.000 0.000 0.280 43 R C -0.866 175.409 176.300 -0.041 0.000 1.058 43 R CA 0.017 56.086 56.100 -0.051 0.000 1.057 43 R CB 0.622 30.907 30.300 -0.025 0.000 0.973 43 R HN 0.486 nan 8.270 nan 0.000 0.438 44 E N 2.438 122.628 120.200 -0.016 0.000 2.518 44 E HA 0.123 4.473 4.350 -0.000 0.000 0.240 44 E C -0.731 175.871 176.600 0.004 0.000 0.996 44 E CA -0.285 56.107 56.400 -0.013 0.000 0.768 44 E CB 1.315 31.005 29.700 -0.017 0.000 1.329 44 E HN 0.515 nan 8.360 nan 0.000 0.408 45 D N 2.478 122.881 120.400 0.005 0.000 2.144 45 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 45 D C 2.038 178.345 176.300 0.012 0.000 0.984 45 D CA 1.819 55.828 54.000 0.014 0.000 0.834 45 D CB 0.268 41.075 40.800 0.012 0.000 0.955 45 D HN 0.468 nan 8.370 nan 0.000 0.465 46 K N 0.417 120.820 120.400 0.005 0.000 2.025 46 K HA 0.048 4.368 4.320 -0.000 0.000 0.207 46 K C 1.213 177.817 176.600 0.007 0.000 1.049 46 K CA 1.908 58.198 56.287 0.004 0.000 0.933 46 K CB -1.121 31.378 32.500 -0.002 0.000 0.714 46 K HN 0.409 nan 8.250 nan 0.000 0.438 47 D N 2.049 122.451 120.400 0.004 0.000 2.412 47 D HA 0.514 5.154 4.640 -0.000 0.000 0.276 47 D C -2.861 173.448 176.300 0.015 0.000 1.196 47 D CA -1.491 52.513 54.000 0.007 0.000 0.905 47 D CB 0.590 41.386 40.800 -0.006 0.000 1.081 47 D HN 0.302 nan 8.370 nan 0.000 0.502 48 P HA 0.216 nan 4.420 nan 0.000 0.266 48 P C 0.190 177.522 177.300 0.054 0.000 1.195 48 P CA -0.153 62.974 63.100 0.044 0.000 0.768 48 P CB 0.818 32.551 31.700 0.055 0.000 0.838 49 Q N 2.782 122.619 119.800 0.062 0.000 2.263 49 Q HA -0.019 4.321 4.340 -0.000 0.000 0.289 49 Q C -0.408 175.661 176.000 0.115 0.000 1.061 49 Q CA 1.014 56.867 55.803 0.084 0.000 0.927 49 Q CB 0.099 28.891 28.738 0.091 0.000 1.154 49 Q HN 0.211 nan 8.270 nan 0.000 0.378 50 K N 3.756 124.238 120.400 0.137 0.000 2.144 50 K HA 0.224 4.544 4.320 -0.000 0.000 0.270 50 K C -0.025 176.708 176.600 0.222 0.000 1.005 50 K CA -0.575 55.812 56.287 0.167 0.000 0.932 50 K CB 0.959 33.570 32.500 0.185 0.000 1.021 50 K HN 0.706 nan 8.250 nan 0.000 0.462 51 M N 4.104 123.813 119.600 0.182 0.000 2.252 51 M HA 0.039 4.519 4.480 -0.000 0.000 0.348 51 M C -0.968 175.493 176.300 0.268 0.000 1.334 51 M CA 0.231 55.632 55.300 0.170 0.000 1.071 51 M CB 0.171 32.833 32.600 0.103 0.000 1.763 51 M HN 0.555 nan 8.290 nan 0.000 0.452 52 Y N 3.164 123.571 120.300 0.178 0.000 2.659 52 Y HA 0.933 5.483 4.550 -0.000 0.000 0.333 52 Y C -1.238 174.762 175.900 0.166 0.000 1.064 52 Y CA -1.303 56.895 58.100 0.162 0.000 1.141 52 Y CB 0.859 39.421 38.460 0.170 0.000 1.316 52 Y HN 0.704 nan 8.280 nan 0.000 0.509 53 A N 0.402 123.334 122.820 0.187 0.000 2.454 53 A HA 0.831 5.151 4.320 -0.000 0.000 0.302 53 A C -1.227 176.335 177.584 -0.036 0.000 1.079 53 A CA -0.803 51.218 52.037 -0.025 0.000 0.731 53 A CB 1.446 20.350 19.000 -0.161 0.000 1.299 53 A HN 0.782 nan 8.150 nan 0.000 0.413 54 T N 1.731 116.215 114.554 -0.116 0.000 2.879 54 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 54 T C -0.687 173.908 174.700 -0.174 0.000 0.993 54 T CA -0.004 62.006 62.100 -0.151 0.000 0.975 54 T CB 0.661 69.521 68.868 -0.014 0.000 0.981 54 T HN 0.451 nan 8.240 nan 0.000 0.439 55 I N 3.262 123.684 120.570 -0.247 0.000 2.339 55 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 55 I C -0.922 175.050 176.117 -0.242 0.000 0.994 55 I CA -0.911 60.277 61.300 -0.186 0.000 1.191 55 I CB 1.078 38.973 38.000 -0.174 0.000 1.343 55 I HN 0.612 nan 8.210 nan 0.000 0.458 56 Y N 4.762 124.946 120.300 -0.194 0.000 2.353 56 Y HA 0.345 4.894 4.550 -0.000 0.000 0.340 56 Y C 0.126 176.024 175.900 -0.003 0.000 0.972 56 Y CA -0.491 57.485 58.100 -0.207 0.000 1.157 56 Y CB 1.095 39.318 38.460 -0.395 0.000 1.157 56 Y HN 0.491 nan 8.280 nan 0.000 0.495 57 E N 4.147 124.473 120.200 0.210 0.000 2.145 57 E HA 0.265 4.615 4.350 -0.000 0.000 0.262 57 E C -1.019 175.791 176.600 0.350 0.000 0.883 57 E CA -0.629 55.904 56.400 0.222 0.000 0.748 57 E CB 1.623 31.368 29.700 0.075 0.000 1.140 57 E HN 0.527 nan 8.360 nan 0.000 0.417 58 L N 4.215 125.635 121.223 0.328 0.000 2.361 58 L HA 0.185 4.525 4.340 -0.000 0.000 0.278 58 L C 0.052 176.958 176.870 0.061 0.000 1.113 58 L CA 0.143 55.067 54.840 0.139 0.000 0.849 58 L CB 0.254 42.381 42.059 0.113 0.000 1.155 58 L HN 0.396 nan 8.230 nan 0.000 0.452 59 K N 2.731 123.143 120.400 0.021 0.000 2.102 59 K HA 0.200 4.520 4.320 -0.000 0.000 0.244 59 K C 1.141 177.749 176.600 0.013 0.000 1.021 59 K CA 0.300 56.602 56.287 0.026 0.000 0.913 59 K CB 0.728 33.249 32.500 0.035 0.000 1.062 59 K HN 0.670 nan 8.250 nan 0.000 0.485 60 E N 1.353 121.564 120.200 0.018 0.000 2.150 60 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 60 E C 1.171 177.782 176.600 0.018 0.000 0.985 60 E CA 1.877 58.286 56.400 0.016 0.000 0.814 60 E CB -0.750 28.959 29.700 0.016 0.000 0.752 60 E HN 0.771 nan 8.360 nan 0.000 0.466 61 D N -0.687 119.727 120.400 0.024 0.000 2.352 61 D HA -0.073 4.567 4.640 -0.000 0.000 0.232 61 D C 0.483 176.803 176.300 0.035 0.000 1.055 61 D CA 0.698 54.717 54.000 0.031 0.000 0.891 61 D CB 0.311 41.135 40.800 0.040 0.000 0.897 61 D HN 0.163 nan 8.370 nan 0.000 0.529 62 K N -0.844 119.566 120.400 0.016 0.000 3.547 62 K HA -0.152 4.168 4.320 -0.000 0.000 0.309 62 K C 0.256 176.853 176.600 -0.004 0.000 1.324 62 K CA 1.036 57.323 56.287 -0.001 0.000 0.988 62 K CB -2.852 29.666 32.500 0.031 0.000 1.261 62 K HN 0.579 nan 8.250 nan 0.000 0.444 63 S N -0.449 115.272 115.700 0.035 0.000 2.645 63 S HA 0.574 5.044 4.470 -0.000 0.000 0.266 63 S C 0.125 174.725 174.600 0.000 0.000 1.258 63 S CA -0.652 57.604 58.200 0.094 0.000 0.990 63 S CB 0.892 64.185 63.200 0.155 0.000 0.967 63 S HN 0.169 nan 8.310 nan 0.000 0.556 64 Y N 0.469 120.880 120.300 0.185 0.000 2.341 64 Y HA 0.387 4.937 4.550 -0.000 0.000 0.337 64 Y C 0.570 176.461 175.900 -0.015 0.000 1.014 64 Y CA -0.943 57.208 58.100 0.086 0.000 1.111 64 Y CB 1.249 39.744 38.460 0.058 0.000 1.194 64 Y HN 0.605 nan 8.280 nan 0.000 0.462 65 N N 2.629 121.408 118.700 0.131 0.000 2.408 65 N HA 0.224 4.964 4.740 -0.000 0.000 0.257 65 N C -1.260 174.154 175.510 -0.160 0.000 1.064 65 N CA -0.028 53.016 53.050 -0.010 0.000 0.952 65 N CB 1.344 39.830 38.487 -0.003 0.000 1.093 65 N HN 0.285 nan 8.380 nan 0.000 0.490 66 V N 2.652 122.356 119.914 -0.350 0.000 2.357 66 V HA 0.377 4.497 4.120 -0.000 0.000 0.284 66 V C 0.163 175.971 176.094 -0.475 0.000 1.018 66 V CA -0.543 61.367 62.300 -0.650 0.000 0.841 66 V CB 1.518 32.613 31.823 -1.214 0.000 0.991 66 V HN 0.500 nan 8.190 nan 0.000 0.437 67 T N 3.469 117.762 114.554 -0.434 0.000 2.786 67 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 67 T C -0.096 174.327 174.700 -0.461 0.000 0.992 67 T CA -0.365 61.516 62.100 -0.365 0.000 0.954 67 T CB 1.452 70.198 68.868 -0.205 0.000 0.934 67 T HN 0.570 nan 8.240 nan 0.000 0.440 68 S N 2.020 117.263 115.700 -0.761 0.000 2.501 68 S HA 0.720 5.190 4.470 -0.000 0.000 0.301 68 S C -0.429 173.692 174.600 -0.799 0.000 1.096 68 S CA -0.712 56.934 58.200 -0.924 0.000 1.063 68 S CB 1.259 63.465 63.200 -1.657 0.000 1.042 68 S HN 0.521 nan 8.310 nan 0.000 0.494 69 V N 3.292 122.966 119.914 -0.401 0.000 2.483 69 V HA 0.588 4.708 4.120 -0.000 0.000 0.297 69 V C -0.652 175.412 176.094 -0.051 0.000 1.027 69 V CA -0.654 61.478 62.300 -0.280 0.000 0.855 69 V CB 1.319 33.032 31.823 -0.183 0.000 0.995 69 V HN 0.643 nan 8.190 nan 0.000 0.424 70 L N 3.944 125.172 121.223 0.008 0.000 2.370 70 L HA 0.590 4.930 4.340 -0.000 0.000 0.266 70 L C -0.548 176.408 176.870 0.143 0.000 1.002 70 L CA -0.613 54.324 54.840 0.160 0.000 0.818 70 L CB 1.979 44.159 42.059 0.202 0.000 1.325 70 L HN 0.800 nan 8.230 nan 0.000 0.418 71 F N 2.890 122.855 119.950 0.025 0.000 2.375 71 F HA 0.606 5.133 4.527 -0.000 0.000 0.362 71 F C 0.450 176.255 175.800 0.010 0.000 1.129 71 F CA -0.103 57.900 58.000 0.004 0.000 1.154 71 F CB 0.089 39.102 39.000 0.021 0.000 1.205 71 F HN 0.504 nan 8.300 nan 0.000 0.513 72 R N 4.212 124.510 120.500 -0.337 0.000 2.538 72 R HA 0.249 4.588 4.340 -0.000 0.000 0.292 72 R C -0.679 175.402 176.300 -0.366 0.000 1.008 72 R CA -0.546 55.348 56.100 -0.343 0.000 0.896 72 R CB 1.646 31.850 30.300 -0.161 0.000 1.187 72 R HN 0.473 nan 8.270 nan 0.000 0.440 73 K N 1.274 121.447 120.400 -0.378 0.000 3.244 73 K HA -0.180 4.140 4.320 -0.000 0.000 0.270 73 K C -0.010 176.449 176.600 -0.235 0.000 1.016 73 K CA 1.259 57.396 56.287 -0.249 0.000 0.754 73 K CB -2.281 30.133 32.500 -0.143 0.000 1.326 73 K HN 0.915 nan 8.250 nan 0.000 0.465 74 K N -3.351 116.811 120.400 -0.396 0.000 3.349 74 K HA -0.250 4.070 4.320 -0.000 0.000 0.310 74 K C 0.157 176.817 176.600 0.101 0.000 1.267 74 K CA 2.206 58.429 56.287 -0.107 0.000 0.920 74 K CB -1.459 31.053 32.500 0.019 0.000 1.240 74 K HN 0.817 nan 8.250 nan 0.000 0.453 75 K N -1.401 118.991 120.400 -0.014 0.000 2.443 75 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 75 K C -0.364 176.334 176.600 0.162 0.000 0.972 75 K CA -0.646 55.710 56.287 0.115 0.000 0.833 75 K CB 2.381 34.908 32.500 0.044 0.000 1.317 75 K HN 0.159 nan 8.250 nan 0.000 0.441 76 c N 2.184 120.870 118.600 0.145 0.000 2.281 76 c HA 0.242 4.812 4.570 -0.000 0.000 0.336 76 c C -0.427 173.566 174.090 -0.162 0.000 1.217 76 c CA -0.783 55.534 56.329 -0.020 0.000 1.730 76 c CB -0.972 41.494 42.510 -0.072 0.000 2.338 76 c HN 0.550 nan 8.230 nan 0.000 0.521 77 D N 2.404 122.711 120.400 -0.155 0.000 2.274 77 D HA 0.375 5.015 4.640 -0.000 0.000 0.239 77 D C -0.565 175.676 176.300 -0.098 0.000 1.104 77 D CA 0.162 54.141 54.000 -0.035 0.000 0.840 77 D CB 0.538 41.373 40.800 0.058 0.000 1.100 77 D HN 0.479 nan 8.370 nan 0.000 0.477 78 Y N 1.264 121.671 120.300 0.179 0.000 2.387 78 Y HA 0.565 5.115 4.550 -0.000 0.000 0.336 78 Y C -0.186 175.870 175.900 0.261 0.000 1.067 78 Y CA -1.154 57.013 58.100 0.113 0.000 1.114 78 Y CB 1.310 39.784 38.460 0.024 0.000 1.208 78 Y HN 0.422 nan 8.280 nan 0.000 0.458 79 W N 4.268 125.636 121.300 0.113 0.000 3.129 79 W HA 0.752 5.412 4.660 -0.000 0.000 0.333 79 W C -2.502 174.041 176.519 0.040 0.000 1.141 79 W CA -1.052 56.330 57.345 0.063 0.000 1.224 79 W CB 0.951 30.426 29.460 0.026 0.000 1.393 79 W HN 0.311 nan 8.180 nan 0.000 0.499 80 I N 4.774 125.438 120.570 0.157 0.000 2.433 80 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 80 I C -0.688 175.494 176.117 0.109 0.000 1.001 80 I CA -1.066 60.247 61.300 0.021 0.000 1.119 80 I CB 1.536 39.541 38.000 0.008 0.000 1.289 80 I HN 0.743 nan 8.210 nan 0.000 0.438 81 R N 4.045 124.551 120.500 0.010 0.000 2.854 81 R HA 0.562 4.902 4.340 -0.000 0.000 0.271 81 R C -0.964 175.347 176.300 0.018 0.000 0.994 81 R CA -0.806 55.345 56.100 0.085 0.000 0.945 81 R CB 2.075 32.439 30.300 0.107 0.000 1.194 81 R HN 0.502 nan 8.270 nan 0.000 0.476 82 T N 2.147 116.798 114.554 0.162 0.000 2.770 82 T HA 0.452 4.802 4.350 -0.000 0.000 0.283 82 T C -0.331 174.635 174.700 0.443 0.000 0.988 82 T CA -0.335 61.884 62.100 0.199 0.000 0.957 82 T CB 0.346 69.320 68.868 0.177 0.000 0.930 82 T HN 0.261 nan 8.240 nan 0.000 0.443 83 F N 2.853 122.902 119.950 0.164 0.000 2.371 83 F HA 0.385 4.912 4.527 0.000 0.000 0.363 83 F C 0.398 176.400 175.800 0.338 0.000 1.122 83 F CA -1.088 57.055 58.000 0.238 0.000 1.129 83 F CB 0.989 40.060 39.000 0.118 0.000 1.173 83 F HN 0.165 nan 8.300 nan 0.000 0.489 84 V N 5.525 125.732 119.914 0.489 0.000 2.509 84 V HA 0.188 4.308 4.120 -0.000 0.000 0.284 84 V C -2.062 174.291 176.094 0.432 0.000 1.047 84 V CA -2.190 60.337 62.300 0.378 0.000 0.952 84 V CB 1.204 33.167 31.823 0.233 0.000 0.988 84 V HN 0.496 nan 8.190 nan 0.000 0.469 85 P HA 0.087 nan 4.420 nan 0.000 0.261 85 P C 0.402 177.685 177.300 -0.028 0.000 1.183 85 P CA 0.657 63.812 63.100 0.092 0.000 0.761 85 P CB 0.413 32.159 31.700 0.077 0.000 0.785 86 G N 1.636 110.315 108.800 -0.201 0.000 2.531 86 G HA2 0.129 4.089 3.960 -0.000 0.000 0.253 86 G HA3 0.129 4.089 3.960 -0.000 0.000 0.253 86 G C 1.113 175.942 174.900 -0.118 0.000 1.439 86 G CA -0.318 44.704 45.100 -0.129 0.000 1.056 86 G HN 0.341 nan 8.290 nan 0.000 0.555 87 S N -0.619 115.023 115.700 -0.096 0.000 2.399 87 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 87 S C 1.007 175.556 174.600 -0.085 0.000 1.022 87 S CA 1.110 59.267 58.200 -0.071 0.000 0.983 87 S CB -0.111 63.056 63.200 -0.054 0.000 0.803 87 S HN 0.494 nan 8.310 nan 0.000 0.480 88 Q N 0.162 119.885 119.800 -0.127 0.000 2.394 88 Q HA 0.394 4.734 4.340 -0.000 0.000 0.273 88 Q C -2.958 172.932 176.000 -0.183 0.000 1.089 88 Q CA -2.593 53.138 55.803 -0.121 0.000 0.812 88 Q CB 1.670 30.343 28.738 -0.108 0.000 1.353 88 Q HN 0.000 nan 8.270 nan 0.000 0.438 89 P HA 0.012 nan 4.420 nan 0.000 0.264 89 P C 0.411 177.589 177.300 -0.203 0.000 1.193 89 P CA 0.996 64.048 63.100 -0.080 0.000 0.763 89 P CB 0.449 32.201 31.700 0.088 0.000 0.810 90 G N 1.825 110.274 108.800 -0.586 0.000 2.213 90 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 90 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 90 G C -0.064 174.331 174.900 -0.842 0.000 0.992 90 G CA -0.355 44.089 45.100 -1.094 0.000 0.632 90 G HN 0.546 nan 8.290 nan 0.000 0.511 91 E N -0.663 119.042 120.200 -0.825 0.000 2.212 91 E HA 0.735 5.085 4.350 -0.000 0.000 0.270 91 E C -1.016 174.997 176.600 -0.977 0.000 0.956 91 E CA -0.679 55.348 56.400 -0.620 0.000 0.825 91 E CB 1.335 30.833 29.700 -0.337 0.000 1.167 91 E HN 0.172 nan 8.360 nan 0.000 0.400 92 F N -0.125 119.763 119.950 -0.103 0.000 2.619 92 F HA 0.287 4.814 4.527 0.000 0.000 0.308 92 F C 0.261 176.030 175.800 -0.052 0.000 1.097 92 F CA -0.883 57.096 58.000 -0.034 0.000 0.953 92 F CB 2.015 41.029 39.000 0.024 0.000 1.287 92 F HN 0.302 nan 8.300 nan 0.000 0.446 93 T N -0.417 114.257 114.554 0.201 0.000 2.948 93 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 93 T C -1.009 173.803 174.700 0.187 0.000 1.019 93 T CA -0.828 61.377 62.100 0.173 0.000 1.013 93 T CB 1.812 70.758 68.868 0.130 0.000 1.117 93 T HN 0.497 nan 8.240 nan 0.000 0.533 94 L N 1.867 123.170 121.223 0.135 0.000 2.305 94 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 94 L C 0.752 177.682 176.870 0.100 0.000 1.085 94 L CA 0.120 54.963 54.840 0.005 0.000 0.813 94 L CB 0.317 42.145 42.059 -0.386 0.000 1.157 94 L HN 1.006 nan 8.230 nan 0.000 0.436 95 G N 3.166 112.065 108.800 0.165 0.000 2.442 95 G HA2 0.097 4.057 3.960 -0.000 0.000 0.249 95 G HA3 0.097 4.057 3.960 -0.000 0.000 0.249 95 G C 0.231 175.249 174.900 0.197 0.000 1.263 95 G CA -0.249 44.953 45.100 0.170 0.000 0.846 95 G HN 0.883 nan 8.290 nan 0.000 0.555 96 N N 0.165 118.964 118.700 0.165 0.000 2.727 96 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 96 N C 1.261 176.932 175.510 0.268 0.000 1.040 96 N CA 0.631 53.782 53.050 0.169 0.000 0.712 96 N CB -0.538 38.027 38.487 0.130 0.000 0.912 96 N HN 0.635 nan 8.380 nan 0.000 0.545 97 I N 0.513 121.218 120.570 0.225 0.000 2.454 97 I HA -0.261 3.909 4.170 -0.000 0.000 0.254 97 I C 2.358 178.632 176.117 0.263 0.000 1.156 97 I CA 2.153 63.608 61.300 0.258 0.000 1.433 97 I CB -0.011 38.070 38.000 0.134 0.000 1.082 97 I HN 0.441 nan 8.210 nan 0.000 0.432 98 K N 0.316 120.812 120.400 0.159 0.000 2.209 98 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 98 K C 1.965 178.604 176.600 0.065 0.000 1.048 98 K CA 1.563 57.911 56.287 0.102 0.000 0.940 98 K CB -1.397 31.142 32.500 0.065 0.000 0.729 98 K HN 0.677 nan 8.250 nan 0.000 0.451 99 S N -0.835 114.877 115.700 0.020 0.000 2.555 99 S HA 0.056 4.526 4.470 -0.000 0.000 0.230 99 S C 0.245 174.672 174.600 -0.288 0.000 0.978 99 S CA -0.129 57.978 58.200 -0.155 0.000 0.934 99 S CB -0.586 62.459 63.200 -0.259 0.000 0.766 99 S HN 0.518 nan 8.310 nan 0.000 0.533 100 Y N 2.606 122.915 120.300 0.015 0.000 2.385 100 Y HA 0.510 5.060 4.550 -0.000 0.000 0.341 100 Y C -2.621 173.291 175.900 0.019 0.000 0.965 100 Y CA -2.876 55.232 58.100 0.012 0.000 1.180 100 Y CB 0.563 39.029 38.460 0.010 0.000 1.139 100 Y HN 0.097 nan 8.280 nan 0.000 0.502 101 P HA 0.115 nan 4.420 nan 0.000 0.267 101 P C 0.895 178.250 177.300 0.092 0.000 1.209 101 P CA 0.945 64.092 63.100 0.078 0.000 0.763 101 P CB 0.740 32.464 31.700 0.041 0.000 0.816 102 G N 2.201 111.051 108.800 0.083 0.000 2.179 102 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 102 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 102 G C -0.171 174.790 174.900 0.100 0.000 0.977 102 G CA -0.196 44.953 45.100 0.082 0.000 0.641 102 G HN 0.568 nan 8.290 nan 0.000 0.533 103 L N 2.497 123.793 121.223 0.123 0.000 2.261 103 L HA 0.677 5.017 4.340 -0.000 0.000 0.289 103 L C 1.579 178.520 176.870 0.119 0.000 1.059 103 L CA 1.024 55.941 54.840 0.129 0.000 0.816 103 L CB 1.210 43.349 42.059 0.132 0.000 1.191 103 L HN 0.329 nan 8.230 nan 0.000 0.431 104 T N -0.606 114.012 114.554 0.107 0.000 3.010 104 T HA 0.301 4.651 4.350 -0.000 0.000 0.257 104 T C 0.584 175.341 174.700 0.094 0.000 1.020 104 T CA 0.184 62.339 62.100 0.091 0.000 0.938 104 T CB 0.047 68.958 68.868 0.071 0.000 1.049 104 T HN 0.467 nan 8.240 nan 0.000 0.522 105 S N -0.191 115.578 115.700 0.116 0.000 2.537 105 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 105 S C -2.470 172.240 174.600 0.182 0.000 1.148 105 S CA -0.726 57.545 58.200 0.119 0.000 0.868 105 S CB 1.807 65.054 63.200 0.078 0.000 1.115 105 S HN 0.388 nan 8.310 nan 0.000 0.461 106 Y N 3.375 123.683 120.300 0.014 0.000 2.348 106 Y HA 0.638 5.188 4.550 -0.000 0.000 0.321 106 Y C -2.012 173.878 175.900 -0.017 0.000 1.163 106 Y CA -0.684 57.413 58.100 -0.004 0.000 1.070 106 Y CB 1.212 39.649 38.460 -0.038 0.000 1.250 106 Y HN 0.730 nan 8.280 nan 0.000 0.425 107 L N 6.757 127.832 121.223 -0.247 0.000 2.408 107 L HA 0.887 5.227 4.340 -0.000 0.000 0.268 107 L C -1.861 174.843 176.870 -0.278 0.000 0.986 107 L CA -0.785 53.972 54.840 -0.138 0.000 0.820 107 L CB 2.095 44.127 42.059 -0.045 0.000 1.303 107 L HN 0.361 nan 8.230 nan 0.000 0.411 108 V N 4.868 124.661 119.914 -0.202 0.000 2.555 108 V HA 0.674 4.794 4.120 -0.000 0.000 0.302 108 V C -0.435 175.564 176.094 -0.158 0.000 1.038 108 V CA -0.673 61.437 62.300 -0.317 0.000 0.887 108 V CB 1.765 33.378 31.823 -0.350 0.000 0.991 108 V HN 0.796 nan 8.190 nan 0.000 0.434 109 R N 3.035 123.433 120.500 -0.170 0.000 2.502 109 R HA 0.601 4.941 4.340 -0.000 0.000 0.298 109 R C -1.659 174.536 176.300 -0.174 0.000 1.018 109 R CA -0.489 55.535 56.100 -0.126 0.000 0.899 109 R CB 2.023 32.313 30.300 -0.017 0.000 1.181 109 R HN 0.565 nan 8.270 nan 0.000 0.444 110 V N 5.870 125.613 119.914 -0.285 0.000 2.439 110 V HA 0.019 4.139 4.120 -0.000 0.000 0.271 110 V C 1.311 177.283 176.094 -0.202 0.000 1.040 110 V CA -0.011 62.103 62.300 -0.309 0.000 1.002 110 V CB 1.183 32.668 31.823 -0.563 0.000 1.000 110 V HN 0.708 nan 8.190 nan 0.000 0.477 111 V N 3.894 123.723 119.914 -0.140 0.000 2.346 111 V HA 0.022 4.142 4.120 -0.000 0.000 0.244 111 V C 0.912 176.911 176.094 -0.158 0.000 1.037 111 V CA 1.646 63.851 62.300 -0.158 0.000 1.029 111 V CB 0.204 31.897 31.823 -0.216 0.000 0.663 111 V HN 0.997 nan 8.190 nan 0.000 0.454 112 S N -1.994 113.631 115.700 -0.126 0.000 2.552 112 S HA 0.631 5.101 4.470 -0.000 0.000 0.272 112 S C -0.763 173.805 174.600 -0.053 0.000 1.150 112 S CA -0.266 57.887 58.200 -0.079 0.000 0.849 112 S CB 2.456 65.607 63.200 -0.082 0.000 1.113 112 S HN 0.235 nan 8.310 nan 0.000 0.458 113 T N 0.705 115.206 114.554 -0.090 0.000 2.977 113 T HA 0.460 4.809 4.350 -0.000 0.000 0.345 113 T C -1.065 173.439 174.700 -0.326 0.000 1.562 113 T CA -0.330 61.656 62.100 -0.190 0.000 1.090 113 T CB 1.114 69.836 68.868 -0.244 0.000 1.383 113 T HN 0.913 nan 8.240 nan 0.000 0.484 114 N N 2.240 120.755 118.700 -0.309 0.000 2.203 114 N HA 0.137 4.877 4.740 -0.000 0.000 0.207 114 N C 0.698 176.251 175.510 0.072 0.000 1.130 114 N CA 0.077 53.038 53.050 -0.149 0.000 0.861 114 N CB -0.584 37.792 38.487 -0.185 0.000 1.005 114 N HN 0.797 nan 8.380 nan 0.000 0.507 115 Y N -0.409 120.008 120.300 0.195 0.000 3.035 115 Y HA -0.400 4.150 4.550 -0.000 0.000 0.474 115 Y C 1.288 177.257 175.900 0.115 0.000 1.222 115 Y CA 1.810 60.071 58.100 0.268 0.000 2.575 115 Y CB -1.941 36.608 38.460 0.148 0.000 0.874 115 Y HN 0.490 nan 8.280 nan 0.000 0.516 116 N N -0.171 118.624 118.700 0.158 0.000 2.299 116 N HA 0.133 4.873 4.740 -0.000 0.000 0.187 116 N C 1.015 176.517 175.510 -0.013 0.000 1.099 116 N CA 1.228 54.286 53.050 0.014 0.000 0.867 116 N CB 0.249 38.748 38.487 0.020 0.000 0.974 116 N HN 0.731 nan 8.380 nan 0.000 0.477 117 Q N -1.102 118.717 119.800 0.031 0.000 2.462 117 Q HA 0.157 4.497 4.340 -0.000 0.000 0.194 117 Q C -0.636 175.537 176.000 0.289 0.000 0.694 117 Q CA 0.140 55.991 55.803 0.081 0.000 0.873 117 Q CB 0.672 29.436 28.738 0.042 0.000 1.261 117 Q HN 0.646 nan 8.270 nan 0.000 0.531 118 H N -1.526 117.747 119.070 0.339 0.000 2.946 118 H HA 0.876 5.432 4.556 -0.000 0.000 0.365 118 H C -1.418 173.969 175.328 0.098 0.000 1.197 118 H CA -1.046 55.169 56.048 0.277 0.000 1.131 118 H CB 1.958 31.806 29.762 0.144 0.000 1.849 118 H HN 0.197 nan 8.280 nan 0.000 0.555 119 A N 1.596 124.460 122.820 0.074 0.000 2.574 119 A HA 0.598 4.918 4.320 -0.000 0.000 0.297 119 A C -1.351 176.198 177.584 -0.060 0.000 1.062 119 A CA -0.905 51.076 52.037 -0.094 0.000 0.686 119 A CB 1.560 20.293 19.000 -0.444 0.000 1.285 119 A HN 0.652 nan 8.150 nan 0.000 0.403 120 M N 2.007 121.578 119.600 -0.048 0.000 2.253 120 M HA 0.533 5.013 4.480 -0.000 0.000 0.314 120 M C -1.396 174.869 176.300 -0.059 0.000 1.019 120 M CA -0.673 54.604 55.300 -0.039 0.000 0.932 120 M CB 1.998 34.610 32.600 0.021 0.000 1.606 120 M HN 0.442 nan 8.290 nan 0.000 0.430 121 V N 3.739 123.614 119.914 -0.065 0.000 2.577 121 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 121 V C -1.113 174.997 176.094 0.026 0.000 1.042 121 V CA -0.767 61.472 62.300 -0.100 0.000 0.872 121 V CB 2.026 33.734 31.823 -0.191 0.000 0.998 121 V HN 0.721 nan 8.190 nan 0.000 0.423 122 F N 5.383 125.224 119.950 -0.181 0.000 2.408 122 F HA 0.765 5.292 4.527 0.000 0.000 0.344 122 F C -0.950 174.669 175.800 -0.302 0.000 1.112 122 F CA -0.464 57.514 58.000 -0.038 0.000 1.096 122 F CB 0.763 39.786 39.000 0.038 0.000 1.129 122 F HN 0.369 nan 8.300 nan 0.000 0.486 123 F N 5.209 124.779 119.950 -0.633 0.000 2.520 123 F HA 0.513 5.040 4.527 0.000 0.000 0.322 123 F C -0.421 174.888 175.800 -0.820 0.000 1.103 123 F CA -0.913 56.738 58.000 -0.581 0.000 0.926 123 F CB 2.039 40.850 39.000 -0.315 0.000 1.154 123 F HN 0.326 nan 8.300 nan 0.000 0.453 124 K N 3.755 123.879 120.400 -0.459 0.000 2.513 124 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 124 K C -1.599 174.864 176.600 -0.228 0.000 0.939 124 K CA -0.802 55.322 56.287 -0.272 0.000 0.793 124 K CB 1.968 34.397 32.500 -0.119 0.000 1.241 124 K HN 0.794 nan 8.250 nan 0.000 0.431 125 K N 0.566 120.922 120.400 -0.072 0.000 2.512 125 K HA 0.520 4.840 4.320 -0.000 0.000 0.263 125 K C -1.442 175.231 176.600 0.121 0.000 0.966 125 K CA -1.035 55.260 56.287 0.013 0.000 0.851 125 K CB 2.086 34.619 32.500 0.055 0.000 1.395 125 K HN 0.147 nan 8.250 nan 0.000 0.440 126 V N 1.334 121.323 119.914 0.125 0.000 2.350 126 V HA 0.396 4.516 4.120 -0.000 0.000 0.285 126 V C -0.919 175.268 176.094 0.156 0.000 1.014 126 V CA -0.566 61.806 62.300 0.119 0.000 0.831 126 V CB 1.119 32.982 31.823 0.068 0.000 1.000 126 V HN 0.821 nan 8.190 nan 0.000 0.433 127 S N 4.169 120.001 115.700 0.221 0.000 2.561 127 S HA 0.464 4.934 4.470 -0.000 0.000 0.303 127 S C -0.023 174.690 174.600 0.188 0.000 1.110 127 S CA -0.472 57.851 58.200 0.205 0.000 1.034 127 S CB 1.030 64.357 63.200 0.211 0.000 1.010 127 S HN 0.750 nan 8.310 nan 0.000 0.482 128 Q N 2.780 122.652 119.800 0.120 0.000 2.453 128 Q HA -0.248 4.092 4.340 -0.000 0.000 0.294 128 Q C 0.158 176.195 176.000 0.062 0.000 1.295 128 Q CA 1.233 57.088 55.803 0.086 0.000 0.853 128 Q CB -2.674 26.119 28.738 0.091 0.000 1.193 128 Q HN 1.026 nan 8.270 nan 0.000 0.461 129 N N -1.541 117.191 118.700 0.053 0.000 2.753 129 N HA -0.249 4.491 4.740 -0.000 0.000 0.251 129 N C -0.462 175.039 175.510 -0.015 0.000 1.097 129 N CA 1.485 54.548 53.050 0.022 0.000 0.786 129 N CB -0.470 38.026 38.487 0.015 0.000 1.137 129 N HN 0.458 nan 8.380 nan 0.000 0.566 130 R N 0.904 121.386 120.500 -0.030 0.000 2.445 130 R HA 0.328 4.668 4.340 -0.000 0.000 0.308 130 R C -0.422 175.705 176.300 -0.288 0.000 0.961 130 R CA -0.596 55.390 56.100 -0.189 0.000 0.862 130 R CB 1.485 31.626 30.300 -0.264 0.000 1.144 130 R HN 0.185 nan 8.270 nan 0.000 0.447 131 E N 3.411 123.436 120.200 -0.290 0.000 2.089 131 E HA 0.131 4.481 4.350 -0.000 0.000 0.284 131 E C -1.155 175.303 176.600 -0.236 0.000 1.023 131 E CA -0.365 55.936 56.400 -0.165 0.000 0.819 131 E CB 0.527 30.190 29.700 -0.062 0.000 1.076 131 E HN 0.407 nan 8.360 nan 0.000 0.396 132 Y N 3.920 124.256 120.300 0.059 0.000 2.387 132 Y HA 0.426 4.976 4.550 0.000 0.000 0.330 132 Y C -0.127 175.831 175.900 0.097 0.000 1.133 132 Y CA -0.885 57.243 58.100 0.046 0.000 1.152 132 Y CB 0.982 39.426 38.460 -0.028 0.000 1.215 132 Y HN 0.402 nan 8.280 nan 0.000 0.466 133 F N 0.289 120.262 119.950 0.038 0.000 2.599 133 F HA 0.874 5.401 4.527 0.000 0.000 0.311 133 F C -1.471 174.280 175.800 -0.080 0.000 1.076 133 F CA -1.570 56.356 58.000 -0.124 0.000 0.937 133 F CB 1.892 40.813 39.000 -0.131 0.000 1.282 133 F HN 0.457 nan 8.300 nan 0.000 0.460 134 K N 1.631 121.948 120.400 -0.140 0.000 2.556 134 K HA 0.812 5.132 4.320 -0.000 0.000 0.274 134 K C -2.226 174.464 176.600 0.150 0.000 0.966 134 K CA -0.937 55.299 56.287 -0.086 0.000 0.865 134 K CB 2.537 34.989 32.500 -0.080 0.000 1.444 134 K HN 0.648 nan 8.250 nan 0.000 0.433 135 I N 1.099 121.814 120.570 0.242 0.000 2.465 135 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 135 I C -0.448 175.904 176.117 0.391 0.000 1.014 135 I CA -0.432 61.120 61.300 0.420 0.000 1.093 135 I CB 2.212 40.523 38.000 0.518 0.000 1.267 135 I HN 0.785 nan 8.210 nan 0.000 0.431 136 T N 3.567 118.276 114.554 0.259 0.000 2.823 136 T HA 0.703 5.053 4.350 -0.000 0.000 0.279 136 T C -0.700 173.824 174.700 -0.294 0.000 0.998 136 T CA -0.727 61.336 62.100 -0.062 0.000 0.994 136 T CB 1.434 70.161 68.868 -0.234 0.000 0.960 136 T HN 0.391 nan 8.240 nan 0.000 0.448 137 L N 4.377 125.270 121.223 -0.550 0.000 2.262 137 L HA 0.493 4.833 4.340 -0.000 0.000 0.288 137 L C -1.483 175.270 176.870 -0.195 0.000 1.035 137 L CA -0.786 53.729 54.840 -0.541 0.000 0.820 137 L CB -0.304 41.139 42.059 -1.027 0.000 1.204 137 L HN 0.658 nan 8.230 nan 0.000 0.424 138 Y N 3.083 123.323 120.300 -0.099 0.000 2.310 138 Y HA 0.704 5.254 4.550 -0.000 0.000 0.326 138 Y C 0.891 176.922 175.900 0.217 0.000 1.151 138 Y CA -1.007 57.090 58.100 -0.006 0.000 1.195 138 Y CB 1.856 40.093 38.460 -0.371 0.000 1.210 138 Y HN 0.663 nan 8.280 nan 0.000 0.483 139 G N 2.155 111.297 108.800 0.570 0.000 2.566 139 G HA2 0.438 4.398 3.960 -0.000 0.000 0.311 139 G HA3 0.438 4.398 3.960 -0.000 0.000 0.311 139 G C 0.224 175.411 174.900 0.477 0.000 1.322 139 G CA -0.757 44.643 45.100 0.500 0.000 0.969 139 G HN 0.563 nan 8.290 nan 0.000 0.490 140 R N -0.052 120.603 120.500 0.259 0.000 2.115 140 R HA 0.063 4.403 4.340 -0.000 0.000 0.230 140 R C 1.854 178.246 176.300 0.153 0.000 1.111 140 R CA 1.706 57.767 56.100 -0.066 0.000 0.976 140 R CB -0.096 30.092 30.300 -0.186 0.000 0.870 140 R HN 0.694 nan 8.270 nan 0.000 0.445 141 T N -3.613 111.060 114.554 0.198 0.000 2.919 141 T HA 0.314 4.664 4.350 -0.000 0.000 0.282 141 T C 0.624 175.323 174.700 -0.001 0.000 1.020 141 T CA -0.875 61.298 62.100 0.121 0.000 0.994 141 T CB 1.531 70.415 68.868 0.026 0.000 1.180 141 T HN -0.062 nan 8.240 nan 0.000 0.566 142 K N -0.075 120.135 120.400 -0.316 0.000 2.432 142 K HA 0.136 4.456 4.320 -0.000 0.000 0.196 142 K C 0.272 176.807 176.600 -0.108 0.000 1.038 142 K CA 0.441 56.510 56.287 -0.362 0.000 0.986 142 K CB 0.225 32.451 32.500 -0.456 0.000 0.782 142 K HN 0.487 nan 8.250 nan 0.000 0.485 143 E N 0.374 120.547 120.200 -0.045 0.000 2.288 143 E HA 0.525 4.875 4.350 -0.000 0.000 0.268 143 E C -0.764 175.861 176.600 0.042 0.000 0.885 143 E CA -0.694 55.705 56.400 -0.001 0.000 0.767 143 E CB 2.409 32.099 29.700 -0.017 0.000 1.220 143 E HN 0.094 nan 8.360 nan 0.000 0.427 144 L N 0.563 121.815 121.223 0.048 0.000 2.327 144 L HA 0.629 4.969 4.340 -0.000 0.000 0.258 144 L C 0.745 177.632 176.870 0.029 0.000 1.024 144 L CA -1.186 53.692 54.840 0.063 0.000 0.825 144 L CB 2.539 44.651 42.059 0.087 0.000 1.386 144 L HN 0.790 nan 8.230 nan 0.000 0.417 145 T N -2.592 111.979 114.554 0.029 0.000 2.795 145 T HA 0.027 4.377 4.350 -0.000 0.000 0.314 145 T C 1.070 175.767 174.700 -0.006 0.000 1.069 145 T CA -0.315 61.791 62.100 0.010 0.000 1.071 145 T CB 0.839 69.716 68.868 0.014 0.000 0.988 145 T HN 0.556 nan 8.240 nan 0.000 0.543 146 S N -0.005 115.686 115.700 -0.015 0.000 2.399 146 S HA -0.112 4.357 4.470 -0.000 0.000 0.231 146 S C 1.920 176.517 174.600 -0.004 0.000 1.022 146 S CA 1.313 59.498 58.200 -0.025 0.000 0.983 146 S CB -0.494 62.691 63.200 -0.026 0.000 0.803 146 S HN 0.916 nan 8.310 nan 0.000 0.480 147 E N 1.090 121.290 120.200 0.001 0.000 2.051 147 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 147 E C 1.910 178.516 176.600 0.009 0.000 0.991 147 E CA 0.955 57.359 56.400 0.007 0.000 0.799 147 E CB -0.169 29.532 29.700 0.001 0.000 0.748 147 E HN 0.426 nan 8.360 nan 0.000 0.449 148 L N 0.774 121.987 121.223 -0.016 0.000 2.056 148 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 148 L C 2.776 179.705 176.870 0.098 0.000 1.078 148 L CA 1.545 56.365 54.840 -0.034 0.000 0.749 148 L CB -0.445 41.542 42.059 -0.120 0.000 0.901 148 L HN 0.139 nan 8.230 nan 0.000 0.433 149 K N 0.189 120.655 120.400 0.110 0.000 2.032 149 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 149 K C 2.221 178.991 176.600 0.284 0.000 1.048 149 K CA 1.949 58.367 56.287 0.218 0.000 0.927 149 K CB -0.106 32.383 32.500 -0.018 0.000 0.712 149 K HN 0.074 nan 8.250 nan 0.000 0.441 150 E N 0.467 120.754 120.200 0.145 0.000 2.106 150 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 150 E C 1.688 178.379 176.600 0.152 0.000 0.984 150 E CA 1.447 57.925 56.400 0.132 0.000 0.806 150 E CB -0.413 29.327 29.700 0.067 0.000 0.750 150 E HN 0.525 nan 8.360 nan 0.000 0.458 151 N N -0.011 118.773 118.700 0.141 0.000 2.104 151 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 151 N C 1.571 177.221 175.510 0.232 0.000 1.024 151 N CA 1.684 54.817 53.050 0.139 0.000 0.853 151 N CB -0.728 37.806 38.487 0.078 0.000 1.008 151 N HN 0.490 nan 8.380 nan 0.000 0.424 152 F N 1.246 121.284 119.950 0.146 0.000 2.146 152 F HA -0.018 4.509 4.527 0.000 0.000 0.298 152 F C 2.059 177.995 175.800 0.226 0.000 1.096 152 F CA 0.933 59.056 58.000 0.206 0.000 1.275 152 F CB -0.087 39.034 39.000 0.201 0.000 1.008 152 F HN -0.071 nan 8.300 nan 0.000 0.480 153 I N 0.299 120.937 120.570 0.113 0.000 2.179 153 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 153 I C 2.595 178.694 176.117 -0.030 0.000 1.088 153 I CA 1.392 62.688 61.300 -0.008 0.000 1.357 153 I CB -0.541 37.557 38.000 0.164 0.000 1.051 153 I HN 0.068 nan 8.210 nan 0.000 0.409 154 R N -0.059 120.474 120.500 0.055 0.000 2.091 154 R HA -0.231 4.109 4.340 -0.000 0.000 0.238 154 R C 2.355 178.696 176.300 0.068 0.000 1.136 154 R CA 1.949 58.084 56.100 0.058 0.000 0.959 154 R CB -0.484 29.867 30.300 0.084 0.000 0.856 154 R HN 0.263 nan 8.270 nan 0.000 0.437 155 F N 1.195 121.111 119.950 -0.056 0.000 2.146 155 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 155 F C 2.227 177.973 175.800 -0.090 0.000 1.096 155 F CA 1.389 59.356 58.000 -0.056 0.000 1.275 155 F CB -0.346 38.646 39.000 -0.014 0.000 1.008 155 F HN -0.142 nan 8.300 nan 0.000 0.480 156 S N 0.362 115.872 115.700 -0.316 0.000 2.383 156 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 156 S C 1.882 176.334 174.600 -0.247 0.000 1.030 156 S CA 1.623 59.590 58.200 -0.388 0.000 1.002 156 S CB -0.301 62.605 63.200 -0.490 0.000 0.829 156 S HN 0.411 nan 8.310 nan 0.000 0.467 157 K N 1.399 121.698 120.400 -0.169 0.000 2.155 157 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 157 K C 2.476 179.010 176.600 -0.109 0.000 1.052 157 K CA 1.303 57.530 56.287 -0.101 0.000 0.948 157 K CB -0.237 32.232 32.500 -0.052 0.000 0.728 157 K HN 0.450 nan 8.250 nan 0.000 0.448 158 S N 1.149 116.764 115.700 -0.140 0.000 2.442 158 S HA -0.078 4.392 4.470 -0.000 0.000 0.236 158 S C 1.646 176.128 174.600 -0.197 0.000 1.007 158 S CA 0.822 58.941 58.200 -0.135 0.000 0.965 158 S CB -0.345 62.804 63.200 -0.085 0.000 0.773 158 S HN 0.222 nan 8.310 nan 0.000 0.504 159 L N 0.882 121.940 121.223 -0.274 0.000 2.629 159 L HA 0.375 4.715 4.340 -0.000 0.000 0.230 159 L C 1.679 178.492 176.870 -0.096 0.000 1.151 159 L CA 0.266 54.963 54.840 -0.238 0.000 0.924 159 L CB -0.590 41.303 42.059 -0.275 0.000 1.137 159 L HN 0.594 nan 8.230 nan 0.000 0.457 160 G N 0.528 109.283 108.800 -0.074 0.000 2.141 160 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 160 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 160 G C 0.063 174.955 174.900 -0.012 0.000 0.984 160 G CA -0.387 44.692 45.100 -0.035 0.000 0.660 160 G HN 0.220 nan 8.290 nan 0.000 0.525 161 L N 2.215 123.428 121.223 -0.016 0.000 2.292 161 L HA 0.474 4.814 4.340 -0.000 0.000 0.284 161 L C -1.279 175.576 176.870 -0.025 0.000 1.065 161 L CA -2.081 52.729 54.840 -0.049 0.000 0.806 161 L CB 1.173 43.194 42.059 -0.064 0.000 1.175 161 L HN 0.002 nan 8.230 nan 0.000 0.431 162 P HA 0.140 nan 4.420 nan 0.000 0.278 162 P C 0.109 177.454 177.300 0.075 0.000 1.266 162 P CA -0.492 62.639 63.100 0.050 0.000 0.807 162 P CB 1.025 32.773 31.700 0.079 0.000 1.094 163 E N 0.949 121.185 120.200 0.060 0.000 2.118 163 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 163 E C 1.402 178.040 176.600 0.063 0.000 0.992 163 E CA 1.355 57.793 56.400 0.063 0.000 0.804 163 E CB -0.506 29.231 29.700 0.062 0.000 0.741 163 E HN 0.555 nan 8.360 nan 0.000 0.458 164 N N 0.257 118.987 118.700 0.051 0.000 2.550 164 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 164 N C 1.009 176.452 175.510 -0.112 0.000 1.110 164 N CA 0.775 53.815 53.050 -0.017 0.000 0.912 164 N CB -0.427 38.036 38.487 -0.040 0.000 0.968 164 N HN 0.291 nan 8.380 nan 0.000 0.448 165 H N -0.173 118.880 119.070 -0.028 0.000 2.520 165 H HA 0.357 4.913 4.556 -0.000 0.000 0.284 165 H C -0.165 175.116 175.328 -0.077 0.000 1.037 165 H CA -0.118 55.895 56.048 -0.058 0.000 1.168 165 H CB 0.869 30.583 29.762 -0.080 0.000 1.497 165 H HN 0.189 nan 8.280 nan 0.000 0.547 166 I N 1.599 122.178 120.570 0.014 0.000 2.411 166 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 166 I C -0.446 175.626 176.117 -0.075 0.000 1.012 166 I CA -0.550 60.718 61.300 -0.054 0.000 1.119 166 I CB 2.247 40.213 38.000 -0.057 0.000 1.261 166 I HN -0.260 nan 8.210 nan 0.000 0.448 167 V N 6.372 126.189 119.914 -0.161 0.000 2.715 167 V HA 0.468 4.587 4.120 -0.000 0.000 0.310 167 V C -0.829 175.039 176.094 -0.377 0.000 1.054 167 V CA -0.581 61.645 62.300 -0.122 0.000 0.928 167 V CB 2.321 34.130 31.823 -0.024 0.000 1.007 167 V HN 0.389 nan 8.190 nan 0.000 0.437 168 F N 3.668 123.682 119.950 0.107 0.000 2.443 168 F HA 0.463 4.989 4.527 -0.000 0.000 0.369 168 F C -2.194 173.642 175.800 0.059 0.000 1.090 168 F CA -2.263 55.785 58.000 0.079 0.000 1.129 168 F CB 1.156 40.201 39.000 0.076 0.000 1.367 168 F HN 0.295 nan 8.300 nan 0.000 0.465 169 P HA -0.036 nan 4.420 nan 0.000 0.262 169 P C -0.279 177.095 177.300 0.124 0.000 1.182 169 P CA 0.061 63.238 63.100 0.129 0.000 0.761 169 P CB 0.552 32.316 31.700 0.106 0.000 0.795 170 V N 6.890 126.869 119.914 0.110 0.000 2.521 170 V HA 0.103 4.223 4.120 -0.000 0.000 0.286 170 V C -1.806 174.326 176.094 0.064 0.000 1.034 170 V CA -1.356 60.994 62.300 0.082 0.000 1.045 170 V CB 0.158 32.026 31.823 0.075 0.000 0.974 170 V HN 0.553 nan 8.190 nan 0.000 0.480 171 P HA 0.229 nan 4.420 nan 0.000 0.265 171 P C -0.358 176.943 177.300 0.001 0.000 1.193 171 P CA 0.338 63.431 63.100 -0.012 0.000 0.765 171 P CB 0.366 32.032 31.700 -0.057 0.000 0.823 172 I N -1.091 119.479 120.570 -0.000 0.000 3.145 172 I HA 0.518 4.688 4.170 -0.000 0.000 0.313 172 I C -0.113 175.980 176.117 -0.040 0.000 1.122 172 I CA -0.833 60.464 61.300 -0.005 0.000 0.987 172 I CB 2.393 40.417 38.000 0.041 0.000 1.236 172 I HN 0.011 nan 8.210 nan 0.000 0.453 173 D N -0.134 120.222 120.400 -0.072 0.000 2.380 173 D HA 0.035 4.675 4.640 -0.000 0.000 0.212 173 D C 0.193 176.425 176.300 -0.114 0.000 1.021 173 D CA 0.548 54.501 54.000 -0.079 0.000 0.884 173 D CB 0.333 41.086 40.800 -0.079 0.000 1.001 173 D HN 0.453 nan 8.370 nan 0.000 0.506 174 Q N 0.413 120.073 119.800 -0.233 0.000 2.311 174 Q HA 0.077 4.417 4.340 -0.000 0.000 0.272 174 Q C 1.180 177.063 176.000 -0.195 0.000 1.012 174 Q CA 0.074 55.652 55.803 -0.376 0.000 0.891 174 Q CB 1.461 29.575 28.738 -1.039 0.000 1.201 174 Q HN 0.299 nan 8.270 nan 0.000 0.391 175 c N 0.093 118.627 118.600 -0.111 0.000 5.885 175 c HA -0.322 4.248 4.570 -0.000 0.000 0.328 175 c C 1.954 176.058 174.090 0.023 0.000 2.432 175 c CA 1.102 57.419 56.329 -0.020 0.000 2.196 175 c CB -2.177 40.325 42.510 -0.012 0.000 3.235 175 c HN 0.985 nan 8.230 nan 0.000 0.261 176 I N -0.060 120.542 120.570 0.053 0.000 2.928 176 I HA 0.130 4.300 4.170 -0.000 0.000 0.266 176 I C 0.697 176.898 176.117 0.140 0.000 1.234 176 I CA 1.427 62.795 61.300 0.113 0.000 1.483 176 I CB -0.350 37.783 38.000 0.222 0.000 1.097 176 I HN 0.412 nan 8.210 nan 0.000 0.455 177 D N 0.000 120.464 120.400 0.107 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.057 54.000 0.096 0.000 0.868 177 D CB 0.000 40.838 40.800 0.063 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683