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 3iam_1_H DATA FIRST_RESID 3 DATA SEQUENCE ASSERELYEA WVELLSWMRE YAQAKGVRFE KEADFPDFIY RMERPYDLPT DATA SEQUENCE TIMTASLSDG LGEPFLLADV SPRHAKLKRI GLRLPRAHIH LHAHYEPGKG DATA SEQUENCE LVTGKIPLTK ERFFALADRA REALAFA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.600 177.584 0.027 0.000 1.274 3 A CA 0.000 52.056 52.037 0.031 0.000 0.836 3 A CB 0.000 19.023 19.000 0.039 0.000 0.831 4 S N 0.572 116.291 115.700 0.031 0.000 2.556 4 S HA 0.085 4.555 4.470 -0.000 0.000 0.216 4 S C 1.554 176.161 174.600 0.012 0.000 0.970 4 S CA 1.317 59.529 58.200 0.020 0.000 0.912 4 S CB -0.368 62.846 63.200 0.023 0.000 0.790 4 S HN 1.591 nan 8.310 nan 0.000 0.504 5 S N 2.267 117.994 115.700 0.044 0.000 2.399 5 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 5 S C 1.619 176.189 174.600 -0.050 0.000 1.022 5 S CA 1.081 59.320 58.200 0.065 0.000 0.983 5 S CB -0.609 62.688 63.200 0.161 0.000 0.803 5 S HN 0.655 nan 8.310 nan 0.000 0.480 6 E N 1.187 121.366 120.200 -0.035 0.000 2.085 6 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 6 E C 2.392 178.942 176.600 -0.082 0.000 0.994 6 E CA 1.050 57.404 56.400 -0.076 0.000 0.801 6 E CB -0.160 29.542 29.700 0.003 0.000 0.743 6 E HN 0.501 nan 8.360 nan 0.000 0.453 7 R N 0.916 121.404 120.500 -0.020 0.000 2.066 7 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 7 R C 2.111 178.368 176.300 -0.073 0.000 1.131 7 R CA 1.577 57.687 56.100 0.018 0.000 0.955 7 R CB -0.055 30.241 30.300 -0.007 0.000 0.851 7 R HN -0.005 nan 8.270 nan 0.000 0.432 8 E N 0.467 120.547 120.200 -0.200 0.000 2.333 8 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 8 E C 1.751 178.022 176.600 -0.548 0.000 1.007 8 E CA 0.514 56.672 56.400 -0.403 0.000 0.845 8 E CB -0.114 29.226 29.700 -0.600 0.000 0.766 8 E HN 0.253 nan 8.360 nan 0.000 0.507 9 L N -0.529 120.426 121.223 -0.447 0.000 2.005 9 L HA -0.135 4.204 4.340 -0.000 0.000 0.207 9 L C 1.600 178.307 176.870 -0.272 0.000 1.072 9 L CA 1.711 56.308 54.840 -0.404 0.000 0.744 9 L CB -0.604 41.178 42.059 -0.462 0.000 0.895 9 L HN 0.202 nan 8.230 nan 0.000 0.433 10 Y N 0.031 120.295 120.300 -0.060 0.000 2.333 10 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 10 Y C 2.634 178.546 175.900 0.020 0.000 1.144 10 Y CA 1.429 59.555 58.100 0.044 0.000 1.228 10 Y CB -0.592 37.860 38.460 -0.014 0.000 0.985 10 Y HN 0.369 nan 8.280 nan 0.000 0.542 11 E N -0.224 119.999 120.200 0.039 0.000 2.153 11 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 11 E C 2.240 178.794 176.600 -0.077 0.000 0.988 11 E CA 0.990 57.368 56.400 -0.037 0.000 0.811 11 E CB -0.101 29.543 29.700 -0.094 0.000 0.746 11 E HN 0.452 nan 8.360 nan 0.000 0.466 12 A N 0.779 123.543 122.820 -0.093 0.000 1.984 12 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 12 A C 1.899 179.405 177.584 -0.129 0.000 1.173 12 A CA 0.473 52.434 52.037 -0.127 0.000 0.673 12 A CB -0.927 18.025 19.000 -0.081 0.000 0.830 12 A HN 0.663 nan 8.150 nan 0.000 0.453 13 W N 1.276 122.474 121.300 -0.171 0.000 2.350 13 W HA -0.191 4.469 4.660 -0.000 0.000 0.289 13 W C 1.231 177.661 176.519 -0.148 0.000 1.215 13 W CA 2.097 59.365 57.345 -0.128 0.000 1.236 13 W CB 0.017 29.492 29.460 0.026 0.000 1.130 13 W HN 0.194 nan 8.180 nan 0.000 0.541 14 V N 0.675 120.408 119.914 -0.302 0.000 2.548 14 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 14 V C 2.236 178.029 176.094 -0.502 0.000 1.055 14 V CA 2.215 64.260 62.300 -0.424 0.000 1.065 14 V CB -0.997 30.707 31.823 -0.198 0.000 0.681 14 V HN 0.172 nan 8.190 nan 0.000 0.462 15 E N 0.003 119.899 120.200 -0.506 0.000 2.072 15 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 15 E C 2.240 178.118 176.600 -1.202 0.000 0.982 15 E CA 0.839 56.831 56.400 -0.680 0.000 0.803 15 E CB -0.048 29.302 29.700 -0.583 0.000 0.755 15 E HN 0.417 nan 8.360 nan 0.000 0.453 16 L N 1.313 121.834 121.223 -1.169 0.000 2.012 16 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 16 L C 2.207 178.607 176.870 -0.783 0.000 1.073 16 L CA 1.524 55.663 54.840 -1.169 0.000 0.748 16 L CB -0.949 40.688 42.059 -0.703 0.000 0.891 16 L HN 0.272 nan 8.230 nan 0.000 0.431 17 L N -0.612 120.155 121.223 -0.759 0.000 2.043 17 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 17 L C 2.625 179.272 176.870 -0.372 0.000 1.075 17 L CA 1.495 56.020 54.840 -0.526 0.000 0.752 17 L CB -0.758 40.935 42.059 -0.609 0.000 0.891 17 L HN 0.226 nan 8.230 nan 0.000 0.432 18 S N -1.265 114.194 115.700 -0.403 0.000 2.368 18 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 18 S C 1.646 176.247 174.600 0.002 0.000 1.030 18 S CA 1.166 59.232 58.200 -0.223 0.000 0.999 18 S CB -0.282 62.803 63.200 -0.192 0.000 0.844 18 S HN 0.405 nan 8.310 nan 0.000 0.459 19 W N 1.725 122.959 121.300 -0.111 0.000 2.335 19 W HA -0.005 4.655 4.660 -0.000 0.000 0.311 19 W C 2.337 178.878 176.519 0.037 0.000 1.213 19 W CA 0.445 57.803 57.345 0.023 0.000 1.274 19 W CB -1.475 27.918 29.460 -0.113 0.000 1.148 19 W HN 0.344 nan 8.180 nan 0.000 0.498 20 M N -0.248 119.462 119.600 0.184 0.000 2.108 20 M HA -0.222 4.258 4.480 -0.000 0.000 0.261 20 M C 2.194 178.569 176.300 0.125 0.000 1.066 20 M CA 1.747 57.184 55.300 0.229 0.000 1.107 20 M CB -0.743 32.031 32.600 0.290 0.000 1.356 20 M HN -0.064 nan 8.290 nan 0.000 0.406 21 R N -0.240 120.150 120.500 -0.184 0.000 2.115 21 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 21 R C 2.054 178.317 176.300 -0.061 0.000 1.100 21 R CA 1.132 56.999 56.100 -0.388 0.000 0.980 21 R CB -0.221 29.722 30.300 -0.595 0.000 0.875 21 R HN 0.500 nan 8.270 nan 0.000 0.445 22 E N 0.164 120.414 120.200 0.085 0.000 2.015 22 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 22 E C 1.754 178.508 176.600 0.257 0.000 0.991 22 E CA 1.159 57.674 56.400 0.192 0.000 0.802 22 E CB -0.244 29.652 29.700 0.328 0.000 0.759 22 E HN 0.233 nan 8.360 nan 0.000 0.447 23 Y N 0.871 121.280 120.300 0.181 0.000 2.102 23 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 23 Y C 2.049 178.011 175.900 0.103 0.000 1.178 23 Y CA 2.123 60.276 58.100 0.089 0.000 1.146 23 Y CB -0.658 37.653 38.460 -0.247 0.000 0.968 23 Y HN 0.191 nan 8.280 nan 0.000 0.504 24 A N -0.199 122.822 122.820 0.336 0.000 1.908 24 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 24 A C 1.982 179.643 177.584 0.129 0.000 1.181 24 A CA 1.986 54.185 52.037 0.269 0.000 0.627 24 A CB -0.538 18.625 19.000 0.271 0.000 0.818 24 A HN 0.576 nan 8.150 nan 0.000 0.445 25 Q N -0.850 118.999 119.800 0.082 0.000 2.354 25 Q HA 0.229 4.569 4.340 -0.000 0.000 0.203 25 Q C 2.053 178.065 176.000 0.020 0.000 0.933 25 Q CA 1.227 57.056 55.803 0.044 0.000 0.901 25 Q CB -0.702 28.052 28.738 0.026 0.000 1.007 25 Q HN 0.647 nan 8.270 nan 0.000 0.495 26 A N 0.933 123.759 122.820 0.011 0.000 1.975 26 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 26 A C 1.712 179.241 177.584 -0.092 0.000 1.170 26 A CA 0.751 52.776 52.037 -0.019 0.000 0.656 26 A CB 0.182 19.202 19.000 0.033 0.000 0.821 26 A HN 0.000 nan 8.150 nan 0.000 0.449 27 K N -0.634 119.656 120.400 -0.185 0.000 2.358 27 K HA 0.191 4.511 4.320 -0.000 0.000 0.197 27 K C 0.704 177.267 176.600 -0.063 0.000 1.025 27 K CA 0.564 56.733 56.287 -0.197 0.000 1.104 27 K CB -0.025 32.216 32.500 -0.431 0.000 0.855 27 K HN 0.632 nan 8.250 nan 0.000 0.531 28 G N 2.096 110.887 108.800 -0.014 0.000 2.367 28 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.295 28 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.295 28 G C -0.346 174.596 174.900 0.070 0.000 1.019 28 G CA 0.503 45.621 45.100 0.030 0.000 1.224 28 G HN 0.192 nan 8.290 nan 0.000 0.510 29 V N 1.483 121.471 119.914 0.124 0.000 3.078 29 V HA 0.732 4.852 4.120 -0.000 0.000 0.311 29 V C 0.279 176.490 176.094 0.194 0.000 1.138 29 V CA -1.491 60.923 62.300 0.190 0.000 1.007 29 V CB 1.860 33.874 31.823 0.318 0.000 1.045 29 V HN 0.509 nan 8.190 nan 0.000 0.432 30 R N 3.028 123.627 120.500 0.166 0.000 2.421 30 R HA 0.182 4.522 4.340 -0.000 0.000 0.305 30 R C -0.806 175.570 176.300 0.128 0.000 1.039 30 R CA 0.173 56.346 56.100 0.123 0.000 1.003 30 R CB 0.216 30.554 30.300 0.062 0.000 0.959 30 R HN 0.578 nan 8.270 nan 0.000 0.427 31 F N 1.673 121.629 119.950 0.011 0.000 2.421 31 F HA 0.294 4.821 4.527 -0.000 0.000 0.337 31 F C -0.109 175.672 175.800 -0.033 0.000 1.105 31 F CA -0.554 57.435 58.000 -0.018 0.000 1.049 31 F CB 1.294 40.295 39.000 0.001 0.000 1.139 31 F HN 0.433 nan 8.300 nan 0.000 0.479 32 E N 5.272 125.001 120.200 -0.785 0.000 2.263 32 E HA 0.180 4.530 4.350 -0.000 0.000 0.268 32 E C -1.392 174.816 176.600 -0.653 0.000 0.884 32 E CA -1.001 55.093 56.400 -0.509 0.000 0.766 32 E CB 1.417 30.952 29.700 -0.275 0.000 1.196 32 E HN 0.636 nan 8.360 nan 0.000 0.416 33 K N 3.237 123.435 120.400 -0.337 0.000 2.412 33 K HA 0.002 4.322 4.320 -0.000 0.000 0.284 33 K C 0.222 176.727 176.600 -0.159 0.000 1.046 33 K CA 0.319 56.491 56.287 -0.192 0.000 0.999 33 K CB 0.741 33.220 32.500 -0.034 0.000 0.941 33 K HN 0.470 nan 8.250 nan 0.000 0.474 34 E N 2.743 122.851 120.200 -0.153 0.000 2.389 34 E HA 0.218 4.568 4.350 -0.000 0.000 0.199 34 E C -1.068 175.480 176.600 -0.086 0.000 0.978 34 E CA 0.351 56.677 56.400 -0.122 0.000 0.912 34 E CB 0.880 30.500 29.700 -0.133 0.000 0.907 34 E HN 0.658 nan 8.360 nan 0.000 0.494 35 A N 0.366 123.139 122.820 -0.079 0.000 2.580 35 A HA 0.386 4.706 4.320 -0.000 0.000 0.301 35 A C -1.715 175.819 177.584 -0.083 0.000 1.054 35 A CA -0.901 51.090 52.037 -0.076 0.000 0.751 35 A CB 0.690 19.636 19.000 -0.090 0.000 1.275 35 A HN 0.044 nan 8.150 nan 0.000 0.403 36 D N 0.771 121.139 120.400 -0.053 0.000 2.225 36 D HA 0.565 5.205 4.640 -0.000 0.000 0.249 36 D C -0.280 176.019 176.300 -0.001 0.000 1.052 36 D CA 0.213 54.204 54.000 -0.015 0.000 0.909 36 D CB 0.445 41.244 40.800 -0.002 0.000 1.186 36 D HN 0.367 nan 8.370 nan 0.000 0.431 37 F N 1.896 121.828 119.950 -0.031 0.000 2.593 37 F HA 0.069 4.596 4.527 -0.000 0.000 0.393 37 F C -1.163 174.636 175.800 -0.002 0.000 1.037 37 F CA -1.145 56.858 58.000 0.006 0.000 1.195 37 F CB 0.324 39.362 39.000 0.064 0.000 1.034 37 F HN 0.402 nan 8.300 nan 0.000 0.552 38 P HA -0.199 nan 4.420 nan 0.000 0.216 38 P C 1.187 178.528 177.300 0.067 0.000 1.150 38 P CA 1.526 64.632 63.100 0.009 0.000 0.837 38 P CB -0.034 31.744 31.700 0.130 0.000 0.786 39 D N -1.543 118.997 120.400 0.232 0.000 2.403 39 D HA -0.180 4.460 4.640 -0.000 0.000 0.227 39 D C 1.352 177.777 176.300 0.208 0.000 0.995 39 D CA 0.555 54.697 54.000 0.236 0.000 0.928 39 D CB -0.568 40.361 40.800 0.215 0.000 0.887 39 D HN 0.241 nan 8.370 nan 0.000 0.529 40 F N 0.633 120.555 119.950 -0.047 0.000 2.553 40 F HA 0.268 4.795 4.527 -0.000 0.000 0.282 40 F C 1.978 177.606 175.800 -0.287 0.000 1.089 40 F CA -0.203 57.618 58.000 -0.299 0.000 1.411 40 F CB 0.069 38.759 39.000 -0.517 0.000 1.125 40 F HN -0.236 nan 8.300 nan 0.000 0.610 41 I N -0.296 120.114 120.570 -0.268 0.000 2.546 41 I HA -0.228 3.942 4.170 -0.000 0.000 0.255 41 I C 1.024 176.897 176.117 -0.408 0.000 1.163 41 I CA 1.132 62.153 61.300 -0.464 0.000 1.457 41 I CB -0.305 37.306 38.000 -0.650 0.000 1.092 41 I HN 0.161 nan 8.210 nan 0.000 0.434 42 Y N 0.220 120.481 120.300 -0.064 0.000 2.444 42 Y HA 0.222 4.771 4.550 -0.000 0.000 0.249 42 Y C 1.239 177.106 175.900 -0.054 0.000 1.134 42 Y CA -0.956 57.117 58.100 -0.045 0.000 1.261 42 Y CB -0.348 38.117 38.460 0.008 0.000 1.143 42 Y HN 0.010 nan 8.280 nan 0.000 0.523 43 R N 1.387 121.895 120.500 0.013 0.000 2.473 43 R HA 0.009 4.349 4.340 -0.000 0.000 0.315 43 R C -0.066 176.192 176.300 -0.070 0.000 0.972 43 R CA 0.409 56.499 56.100 -0.015 0.000 1.047 43 R CB 0.309 30.569 30.300 -0.067 0.000 0.932 43 R HN 0.356 nan 8.270 nan 0.000 0.411 44 M N 2.842 122.431 119.600 -0.017 0.000 2.119 44 M HA -0.056 4.424 4.480 -0.000 0.000 0.230 44 M C 1.759 178.029 176.300 -0.050 0.000 1.199 44 M CA 1.211 56.492 55.300 -0.032 0.000 1.142 44 M CB -0.184 32.413 32.600 -0.006 0.000 1.151 44 M HN 0.681 nan 8.290 nan 0.000 0.439 45 E N 0.480 120.665 120.200 -0.024 0.000 2.452 45 E HA 0.097 4.447 4.350 -0.000 0.000 0.197 45 E C 0.181 176.777 176.600 -0.007 0.000 1.022 45 E CA 0.053 56.440 56.400 -0.021 0.000 0.890 45 E CB -0.205 29.488 29.700 -0.012 0.000 0.918 45 E HN 0.357 nan 8.360 nan 0.000 0.496 46 R N 2.554 123.058 120.500 0.006 0.000 2.817 46 R HA 0.089 4.429 4.340 -0.000 0.000 0.264 46 R C -1.910 174.418 176.300 0.046 0.000 1.009 46 R CA -0.653 55.468 56.100 0.034 0.000 1.133 46 R CB -0.282 30.055 30.300 0.062 0.000 1.013 46 R HN 0.165 nan 8.270 nan 0.000 0.453 47 P HA 0.076 nan 4.420 nan 0.000 0.277 47 P C -1.566 175.813 177.300 0.132 0.000 1.240 47 P CA -0.022 63.122 63.100 0.073 0.000 0.798 47 P CB 0.699 32.423 31.700 0.041 0.000 0.979 48 Y N 1.287 121.571 120.300 -0.026 0.000 2.390 48 Y HA 0.230 4.780 4.550 -0.000 0.000 0.324 48 Y C -0.543 175.331 175.900 -0.044 0.000 1.151 48 Y CA -0.500 57.577 58.100 -0.038 0.000 1.053 48 Y CB 1.725 40.192 38.460 0.012 0.000 1.277 48 Y HN 0.455 nan 8.280 nan 0.000 0.432 49 D N 4.257 124.436 120.400 -0.368 0.000 2.563 49 D HA 0.072 4.712 4.640 -0.000 0.000 0.256 49 D C -0.723 175.372 176.300 -0.341 0.000 1.400 49 D CA -0.086 53.783 54.000 -0.217 0.000 0.800 49 D CB 0.407 41.122 40.800 -0.142 0.000 1.145 49 D HN 0.269 nan 8.370 nan 0.000 0.501 50 L N 2.108 122.908 121.223 -0.706 0.000 2.456 50 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 50 L C -1.084 175.641 176.870 -0.241 0.000 1.189 50 L CA -0.912 53.571 54.840 -0.596 0.000 0.846 50 L CB 0.174 41.625 42.059 -1.014 0.000 1.111 50 L HN -0.230 nan 8.230 nan 0.000 0.475 51 P HA -0.081 nan 4.420 nan 0.000 0.218 51 P C 0.072 177.356 177.300 -0.027 0.000 1.148 51 P CA 1.153 64.221 63.100 -0.053 0.000 0.822 51 P CB 0.136 31.819 31.700 -0.028 0.000 0.784 52 T N -6.196 108.354 114.554 -0.007 0.000 2.626 52 T HA 0.452 4.802 4.350 -0.000 0.000 0.279 52 T C 0.632 175.332 174.700 0.000 0.000 0.983 52 T CA 0.087 62.189 62.100 0.003 0.000 1.059 52 T CB 1.234 70.124 68.868 0.037 0.000 1.396 52 T HN -0.048 nan 8.240 nan 0.000 0.519 53 T N -1.632 112.907 114.554 -0.025 0.000 3.043 53 T HA 0.337 4.687 4.350 -0.000 0.000 0.272 53 T C 0.662 175.531 174.700 0.281 0.000 0.990 53 T CA -0.466 61.577 62.100 -0.095 0.000 0.897 53 T CB -0.689 67.765 68.868 -0.691 0.000 1.111 53 T HN 0.856 nan 8.240 nan 0.000 0.529 54 I N -0.608 120.170 120.570 0.347 0.000 2.315 54 I HA 0.542 4.712 4.170 -0.000 0.000 0.291 54 I C 0.978 177.271 176.117 0.293 0.000 1.006 54 I CA -1.047 60.408 61.300 0.259 0.000 1.265 54 I CB 1.720 39.823 38.000 0.172 0.000 1.387 54 I HN 0.030 nan 8.210 nan 0.000 0.475 55 M N 4.505 123.971 119.600 -0.223 0.000 2.556 55 M HA 0.195 4.675 4.480 -0.000 0.000 0.264 55 M C 0.036 176.189 176.300 -0.244 0.000 1.163 55 M CA 1.105 56.002 55.300 -0.672 0.000 1.186 55 M CB 0.684 32.630 32.600 -1.089 0.000 1.321 55 M HN 0.709 nan 8.290 nan 0.000 0.485 56 T N 1.771 116.259 114.554 -0.109 0.000 2.772 56 T HA 0.710 5.060 4.350 -0.000 0.000 0.288 56 T C -0.946 173.753 174.700 -0.001 0.000 0.994 56 T CA -0.592 61.482 62.100 -0.042 0.000 0.951 56 T CB 1.443 70.251 68.868 -0.100 0.000 0.933 56 T HN 0.339 nan 8.240 nan 0.000 0.447 57 A N 2.778 125.630 122.820 0.053 0.000 2.413 57 A HA 0.949 5.269 4.320 -0.000 0.000 0.307 57 A C -0.125 177.336 177.584 -0.204 0.000 1.087 57 A CA -0.810 51.145 52.037 -0.137 0.000 0.750 57 A CB 1.547 20.495 19.000 -0.088 0.000 1.296 57 A HN 0.884 nan 8.150 nan 0.000 0.423 58 S N 0.381 115.828 115.700 -0.421 0.000 2.618 58 S HA 0.758 5.228 4.470 -0.000 0.000 0.277 58 S C -1.309 173.033 174.600 -0.430 0.000 1.138 58 S CA -0.639 57.347 58.200 -0.356 0.000 0.844 58 S CB 1.112 64.131 63.200 -0.300 0.000 1.127 58 S HN 0.706 nan 8.310 nan 0.000 0.474 59 L N 2.647 123.597 121.223 -0.455 0.000 2.337 59 L HA 0.497 4.837 4.340 -0.000 0.000 0.269 59 L C -0.159 176.192 176.870 -0.864 0.000 1.018 59 L CA -0.282 54.217 54.840 -0.568 0.000 0.876 59 L CB 1.419 43.068 42.059 -0.684 0.000 1.236 59 L HN 0.734 nan 8.230 nan 0.000 0.436 60 S N 0.521 115.976 115.700 -0.409 0.000 2.730 60 S HA 0.509 4.979 4.470 -0.000 0.000 0.284 60 S C -0.442 174.191 174.600 0.056 0.000 1.153 60 S CA -0.887 57.177 58.200 -0.228 0.000 0.995 60 S CB 1.787 64.900 63.200 -0.146 0.000 1.058 60 S HN 0.686 nan 8.310 nan 0.000 0.552 61 D N -0.651 119.839 120.400 0.150 0.000 2.577 61 D HA 0.433 5.073 4.640 -0.000 0.000 0.248 61 D C 1.527 177.898 176.300 0.118 0.000 1.181 61 D CA -0.254 53.884 54.000 0.230 0.000 1.083 61 D CB -0.758 40.202 40.800 0.267 0.000 1.198 61 D HN 0.492 nan 8.370 nan 0.000 0.626 62 G N -0.760 108.104 108.800 0.108 0.000 2.418 62 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 62 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 62 G C 1.256 176.185 174.900 0.048 0.000 1.158 62 G CA 0.682 45.825 45.100 0.073 0.000 0.771 62 G HN 0.286 nan 8.290 nan 0.000 0.545 63 L N 0.597 121.845 121.223 0.042 0.000 2.554 63 L HA 0.320 4.660 4.340 -0.000 0.000 0.226 63 L C 2.219 179.075 176.870 -0.023 0.000 1.137 63 L CA 0.769 55.615 54.840 0.010 0.000 0.863 63 L CB -0.370 41.693 42.059 0.006 0.000 0.985 63 L HN 0.473 nan 8.230 nan 0.000 0.451 64 G N -1.441 107.347 108.800 -0.021 0.000 2.175 64 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 64 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 64 G C 0.352 175.198 174.900 -0.090 0.000 0.982 64 G CA -0.258 44.815 45.100 -0.046 0.000 0.641 64 G HN 0.302 nan 8.290 nan 0.000 0.527 65 E N 1.573 121.698 120.200 -0.124 0.000 2.290 65 E HA 0.339 4.689 4.350 -0.000 0.000 0.277 65 E C -2.406 174.111 176.600 -0.137 0.000 1.035 65 E CA -1.609 54.672 56.400 -0.199 0.000 0.873 65 E CB 1.244 30.689 29.700 -0.425 0.000 1.029 65 E HN 0.209 nan 8.360 nan 0.000 0.419 66 P HA 0.045 nan 4.420 nan 0.000 0.276 66 P C -0.073 177.166 177.300 -0.101 0.000 1.230 66 P CA -0.047 62.932 63.100 -0.200 0.000 0.776 66 P CB 0.118 31.706 31.700 -0.187 0.000 0.888 67 F N 1.847 121.760 119.950 -0.061 0.000 2.682 67 F HA 0.492 5.019 4.527 -0.000 0.000 0.308 67 F C -0.301 175.456 175.800 -0.071 0.000 1.093 67 F CA -0.327 57.646 58.000 -0.045 0.000 1.244 67 F CB 0.428 39.420 39.000 -0.012 0.000 1.052 67 F HN 0.072 nan 8.300 nan 0.000 0.573 68 L N 2.324 123.339 121.223 -0.345 0.000 2.482 68 L HA 0.618 4.958 4.340 -0.000 0.000 0.263 68 L C -1.973 174.772 176.870 -0.209 0.000 0.957 68 L CA -0.619 54.085 54.840 -0.227 0.000 0.836 68 L CB 2.376 44.261 42.059 -0.291 0.000 1.324 68 L HN 0.195 nan 8.230 nan 0.000 0.406 69 L N 3.053 124.218 121.223 -0.098 0.000 2.371 69 L HA 0.893 5.233 4.340 -0.000 0.000 0.262 69 L C -0.586 176.291 176.870 0.011 0.000 1.006 69 L CA -0.561 54.238 54.840 -0.068 0.000 0.818 69 L CB 2.206 44.229 42.059 -0.060 0.000 1.354 69 L HN 0.800 nan 8.230 nan 0.000 0.415 70 A N 2.029 124.877 122.820 0.046 0.000 2.427 70 A HA 0.703 5.023 4.320 -0.000 0.000 0.298 70 A C -1.750 175.930 177.584 0.161 0.000 1.036 70 A CA -0.568 51.568 52.037 0.165 0.000 0.701 70 A CB 1.420 20.587 19.000 0.279 0.000 1.250 70 A HN 0.714 nan 8.150 nan 0.000 0.412 71 D N 0.248 120.638 120.400 -0.017 0.000 2.579 71 D HA 0.637 5.277 4.640 -0.000 0.000 0.257 71 D C -1.559 174.346 176.300 -0.659 0.000 1.176 71 D CA -0.624 53.189 54.000 -0.312 0.000 0.914 71 D CB 1.981 42.640 40.800 -0.236 0.000 1.431 71 D HN 0.917 nan 8.370 nan 0.000 0.454 72 V N -0.082 119.300 119.914 -0.886 0.000 2.851 72 V HA 0.370 4.490 4.120 -0.000 0.000 0.307 72 V C -0.921 174.918 176.094 -0.425 0.000 1.129 72 V CA -0.420 61.403 62.300 -0.794 0.000 0.932 72 V CB 1.978 32.981 31.823 -1.368 0.000 1.024 72 V HN 0.746 nan 8.190 nan 0.000 0.426 73 S N 8.909 124.476 115.700 -0.223 0.000 2.537 73 S HA 0.268 4.738 4.470 -0.000 0.000 0.286 73 S C -2.304 172.371 174.600 0.125 0.000 1.299 73 S CA -0.464 57.696 58.200 -0.067 0.000 1.067 73 S CB 0.462 63.640 63.200 -0.037 0.000 0.864 73 S HN 0.815 nan 8.310 nan 0.000 0.494 74 P HA -0.050 nan 4.420 nan 0.000 0.271 74 P C 0.936 178.380 177.300 0.240 0.000 1.228 74 P CA -0.259 63.041 63.100 0.334 0.000 0.797 74 P CB 0.512 32.340 31.700 0.215 0.000 0.914 75 R N 1.066 121.608 120.500 0.070 0.000 2.070 75 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 75 R C 1.215 177.481 176.300 -0.058 0.000 1.138 75 R CA 1.488 57.515 56.100 -0.122 0.000 0.936 75 R CB -1.137 28.875 30.300 -0.480 0.000 0.839 75 R HN 0.476 nan 8.270 nan 0.000 0.429 76 H N 0.844 119.966 119.070 0.085 0.000 2.708 76 H HA 0.438 4.994 4.556 -0.000 0.000 0.309 76 H C -0.076 175.293 175.328 0.068 0.000 1.084 76 H CA 0.308 56.396 56.048 0.067 0.000 1.165 76 H CB -0.203 29.596 29.762 0.061 0.000 1.388 76 H HN 0.404 nan 8.280 nan 0.000 0.553 77 A N 0.576 123.489 122.820 0.155 0.000 2.330 77 A HA 0.545 4.865 4.320 -0.000 0.000 0.329 77 A C 0.044 177.679 177.584 0.084 0.000 1.135 77 A CA -0.739 51.364 52.037 0.111 0.000 0.817 77 A CB 1.935 20.990 19.000 0.092 0.000 1.269 77 A HN 0.124 nan 8.150 nan 0.000 0.469 78 K N 0.083 120.523 120.400 0.066 0.000 2.098 78 K HA 0.627 4.947 4.320 -0.000 0.000 0.258 78 K C -0.740 175.891 176.600 0.051 0.000 0.973 78 K CA -0.704 55.615 56.287 0.054 0.000 0.898 78 K CB 0.374 32.901 32.500 0.046 0.000 1.057 78 K HN 0.673 nan 8.250 nan 0.000 0.447 79 L N 1.829 123.082 121.223 0.050 0.000 3.721 79 L HA -0.252 4.088 4.340 -0.000 0.000 0.625 79 L C -0.694 176.221 176.870 0.075 0.000 1.186 79 L CA 1.068 55.947 54.840 0.065 0.000 0.961 79 L CB -1.379 40.721 42.059 0.067 0.000 1.418 79 L HN 0.640 nan 8.230 nan 0.000 0.838 80 K N 2.821 123.258 120.400 0.060 0.000 2.276 80 K HA 0.663 4.983 4.320 -0.000 0.000 0.283 80 K C 0.576 177.201 176.600 0.042 0.000 1.044 80 K CA -0.772 55.527 56.287 0.020 0.000 0.944 80 K CB 1.410 33.891 32.500 -0.031 0.000 1.012 80 K HN 0.382 nan 8.250 nan 0.000 0.472 81 R N 3.090 123.563 120.500 -0.044 0.000 2.734 81 R HA 0.413 4.753 4.340 -0.000 0.000 0.271 81 R C -1.375 174.792 176.300 -0.222 0.000 1.021 81 R CA -0.747 55.276 56.100 -0.129 0.000 0.893 81 R CB 0.619 30.816 30.300 -0.172 0.000 1.244 81 R HN 0.729 nan 8.270 nan 0.000 0.464 82 I N 0.086 120.515 120.570 -0.235 0.000 2.577 82 I HA 0.739 4.909 4.170 -0.000 0.000 0.305 82 I C -0.648 175.325 176.117 -0.240 0.000 0.986 82 I CA -0.590 60.575 61.300 -0.225 0.000 1.189 82 I CB 2.115 40.071 38.000 -0.074 0.000 1.355 82 I HN 0.828 nan 8.210 nan 0.000 0.476 83 G N 7.390 116.070 108.800 -0.200 0.000 2.666 83 G HA2 0.569 4.529 3.960 -0.000 0.000 0.303 83 G HA3 0.569 4.529 3.960 -0.000 0.000 0.303 83 G C -1.488 173.383 174.900 -0.049 0.000 1.412 83 G CA -0.563 44.403 45.100 -0.223 0.000 0.979 83 G HN 0.549 nan 8.290 nan 0.000 0.507 84 L N 2.764 123.987 121.223 -0.001 0.000 2.305 84 L HA 0.644 4.984 4.340 -0.000 0.000 0.284 84 L C 0.143 177.041 176.870 0.046 0.000 1.013 84 L CA -0.915 53.967 54.840 0.070 0.000 0.819 84 L CB 1.810 43.951 42.059 0.137 0.000 1.227 84 L HN 0.327 nan 8.230 nan 0.000 0.417 85 R N 4.792 125.302 120.500 0.017 0.000 2.502 85 R HA 0.486 4.826 4.340 -0.000 0.000 0.300 85 R C -1.527 174.733 176.300 -0.067 0.000 0.984 85 R CA -0.669 55.410 56.100 -0.035 0.000 0.882 85 R CB 1.676 31.986 30.300 0.017 0.000 1.180 85 R HN 0.613 nan 8.270 nan 0.000 0.444 86 L N 7.728 128.887 121.223 -0.106 0.000 2.268 86 L HA 0.312 4.652 4.340 -0.000 0.000 0.289 86 L C -1.636 175.182 176.870 -0.086 0.000 1.064 86 L CA -1.856 52.941 54.840 -0.072 0.000 0.824 86 L CB 1.093 43.110 42.059 -0.070 0.000 1.202 86 L HN 0.346 nan 8.230 nan 0.000 0.433 87 P HA -0.214 nan 4.420 nan 0.000 0.212 87 P C 1.164 178.456 177.300 -0.012 0.000 0.886 87 P CA 1.480 64.564 63.100 -0.026 0.000 1.017 87 P CB 0.160 31.853 31.700 -0.012 0.000 0.686 88 R N -1.008 119.510 120.500 0.031 0.000 2.341 88 R HA 0.052 4.392 4.340 -0.000 0.000 0.213 88 R C 1.599 177.895 176.300 -0.007 0.000 1.082 88 R CA 0.925 57.056 56.100 0.052 0.000 1.017 88 R CB -0.584 29.793 30.300 0.127 0.000 0.860 88 R HN 0.187 nan 8.270 nan 0.000 0.473 89 A N 0.776 123.532 122.820 -0.107 0.000 2.507 89 A HA 0.058 4.378 4.320 -0.000 0.000 0.270 89 A C -0.432 176.750 177.584 -0.669 0.000 1.318 89 A CA -0.246 51.595 52.037 -0.328 0.000 0.924 89 A CB -0.696 18.144 19.000 -0.266 0.000 1.061 89 A HN 0.639 nan 8.150 nan 0.000 0.516 90 H N -1.840 117.200 119.070 -0.051 0.000 2.496 90 H HA -0.174 4.382 4.556 -0.000 0.000 0.323 90 H C -0.716 174.529 175.328 -0.138 0.000 1.054 90 H CA 0.815 56.821 56.048 -0.070 0.000 1.095 90 H CB -2.796 26.996 29.762 0.049 0.000 1.595 90 H HN 0.408 nan 8.280 nan 0.000 0.388 91 I N 2.481 122.872 120.570 -0.297 0.000 2.476 91 I HA 0.300 4.470 4.170 -0.000 0.000 0.281 91 I C -0.069 175.864 176.117 -0.306 0.000 1.040 91 I CA -0.655 60.533 61.300 -0.185 0.000 1.094 91 I CB 1.064 38.997 38.000 -0.110 0.000 1.219 91 I HN 0.438 nan 8.210 nan 0.000 0.450 92 H N 6.064 125.198 119.070 0.108 0.000 2.573 92 H HA 0.667 5.223 4.556 -0.000 0.000 0.351 92 H C -1.093 174.338 175.328 0.172 0.000 1.163 92 H CA -0.939 55.191 56.048 0.137 0.000 1.205 92 H CB 3.057 32.924 29.762 0.175 0.000 1.605 92 H HN 0.227 nan 8.280 nan 0.000 0.525 93 L N 1.833 123.240 121.223 0.307 0.000 2.422 93 L HA 0.258 4.598 4.340 -0.000 0.000 0.264 93 L C -0.948 176.065 176.870 0.238 0.000 0.984 93 L CA -0.484 54.507 54.840 0.252 0.000 0.819 93 L CB 1.714 43.858 42.059 0.141 0.000 1.330 93 L HN 0.647 nan 8.230 nan 0.000 0.410 94 H N 1.858 120.934 119.070 0.011 0.000 2.991 94 H HA 0.742 5.298 4.556 -0.000 0.000 0.304 94 H C -0.443 174.750 175.328 -0.226 0.000 1.040 94 H CA -0.495 55.486 56.048 -0.111 0.000 1.410 94 H CB 1.578 31.287 29.762 -0.089 0.000 1.529 94 H HN 0.644 nan 8.280 nan 0.000 0.509 95 A N 4.316 127.031 122.820 -0.176 0.000 2.274 95 A HA 0.459 4.779 4.320 -0.000 0.000 0.309 95 A C -0.285 177.156 177.584 -0.237 0.000 1.226 95 A CA -0.485 51.483 52.037 -0.114 0.000 0.853 95 A CB 0.322 19.336 19.000 0.022 0.000 1.146 95 A HN 0.737 nan 8.150 nan 0.000 0.518 96 H N 0.129 119.255 119.070 0.094 0.000 3.247 96 H HA 0.464 5.020 4.556 -0.000 0.000 0.262 96 H C -1.559 173.856 175.328 0.146 0.000 1.646 96 H CA -0.206 55.896 56.048 0.089 0.000 1.600 96 H CB 1.196 31.000 29.762 0.069 0.000 1.635 96 H HN 0.673 nan 8.280 nan 0.000 0.915 97 Y N 0.854 121.241 120.300 0.145 0.000 2.322 97 Y HA 0.192 4.742 4.550 -0.000 0.000 0.324 97 Y C -0.853 175.080 175.900 0.055 0.000 1.027 97 Y CA -0.677 57.466 58.100 0.071 0.000 1.179 97 Y CB 0.971 39.445 38.460 0.023 0.000 1.136 97 Y HN 0.380 nan 8.280 nan 0.000 0.449 98 E N 7.429 127.323 120.200 -0.511 0.000 2.266 98 E HA 0.305 4.655 4.350 -0.000 0.000 0.277 98 E C -2.643 173.601 176.600 -0.593 0.000 1.018 98 E CA -2.255 53.910 56.400 -0.391 0.000 0.840 98 E CB 1.186 30.760 29.700 -0.210 0.000 1.082 98 E HN 0.413 nan 8.360 nan 0.000 0.395 99 P HA 0.061 nan 4.420 nan 0.000 0.271 99 P C 0.628 177.858 177.300 -0.116 0.000 1.233 99 P CA 0.358 63.379 63.100 -0.132 0.000 0.764 99 P CB 0.556 32.240 31.700 -0.026 0.000 0.825 100 G N 3.476 112.226 108.800 -0.084 0.000 2.179 100 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 100 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 100 G C 1.007 175.870 174.900 -0.061 0.000 0.977 100 G CA 0.269 45.344 45.100 -0.040 0.000 0.641 100 G HN 0.483 nan 8.290 nan 0.000 0.533 101 K N -0.210 120.110 120.400 -0.134 0.000 2.290 101 K HA 0.562 4.881 4.320 -0.000 0.000 0.225 101 K C 1.384 177.925 176.600 -0.099 0.000 1.060 101 K CA 1.438 57.662 56.287 -0.105 0.000 0.903 101 K CB -0.005 32.428 32.500 -0.112 0.000 1.158 101 K HN 1.412 nan 8.250 nan 0.000 0.460 102 G N 0.636 109.301 108.800 -0.226 0.000 2.332 102 G HA2 0.038 3.998 3.960 -0.000 0.000 0.265 102 G HA3 0.038 3.998 3.960 -0.000 0.000 0.265 102 G C -1.949 172.923 174.900 -0.047 0.000 1.329 102 G CA -0.739 44.310 45.100 -0.085 0.000 0.949 102 G HN 0.076 nan 8.290 nan 0.000 0.476 103 L N 1.582 122.920 121.223 0.193 0.000 2.433 103 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 103 L C 0.722 177.682 176.870 0.151 0.000 1.120 103 L CA -0.351 54.624 54.840 0.226 0.000 0.879 103 L CB 0.279 42.481 42.059 0.238 0.000 1.232 103 L HN 1.168 nan 8.230 nan 0.000 0.454 104 V N 1.756 121.740 119.914 0.118 0.000 2.769 104 V HA 0.742 4.862 4.120 -0.000 0.000 0.312 104 V C 0.255 176.430 176.094 0.135 0.000 1.058 104 V CA -0.100 62.265 62.300 0.109 0.000 0.952 104 V CB 1.618 33.483 31.823 0.070 0.000 1.019 104 V HN 0.761 nan 8.190 nan 0.000 0.445 105 T N 0.654 115.284 114.554 0.127 0.000 3.281 105 T HA 0.628 4.978 4.350 -0.000 0.000 0.359 105 T C 1.205 175.986 174.700 0.136 0.000 1.459 105 T CA 0.398 62.579 62.100 0.134 0.000 1.114 105 T CB -0.055 68.887 68.868 0.123 0.000 1.162 105 T HN 2.301 nan 8.240 nan 0.000 0.665 106 G N 3.770 112.676 108.800 0.178 0.000 3.548 106 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.224 106 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.224 106 G C 0.801 175.751 174.900 0.084 0.000 1.351 106 G CA 0.719 45.900 45.100 0.134 0.000 0.905 106 G HN 0.699 nan 8.290 nan 0.000 0.561 107 K N -1.143 119.301 120.400 0.073 0.000 2.604 107 K HA 0.316 4.636 4.320 -0.000 0.000 0.201 107 K C -0.239 176.390 176.600 0.049 0.000 1.733 107 K CA -0.139 56.177 56.287 0.049 0.000 1.115 107 K CB 1.067 33.589 32.500 0.037 0.000 1.532 107 K HN 0.324 nan 8.250 nan 0.000 0.595 108 I N 3.888 124.496 120.570 0.063 0.000 2.365 108 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 108 I C -2.546 173.617 176.117 0.077 0.000 1.004 108 I CA -2.525 58.813 61.300 0.063 0.000 1.311 108 I CB 0.571 38.611 38.000 0.067 0.000 1.401 108 I HN -0.169 nan 8.210 nan 0.000 0.491 109 P HA 0.027 nan 4.420 nan 0.000 0.266 109 P C -0.429 176.942 177.300 0.117 0.000 1.215 109 P CA -0.304 62.848 63.100 0.087 0.000 0.763 109 P CB 0.382 32.124 31.700 0.070 0.000 0.806 110 L N 5.643 126.962 121.223 0.160 0.000 2.387 110 L HA 0.197 4.537 4.340 -0.000 0.000 0.267 110 L C 0.639 177.668 176.870 0.265 0.000 1.197 110 L CA 0.203 55.173 54.840 0.216 0.000 1.070 110 L CB -1.229 40.979 42.059 0.248 0.000 1.349 110 L HN 0.338 nan 8.230 nan 0.000 0.422 111 T N -0.457 114.188 114.554 0.151 0.000 2.770 111 T HA 0.183 4.533 4.350 -0.000 0.000 0.281 111 T C 1.101 175.626 174.700 -0.292 0.000 0.981 111 T CA -0.145 61.975 62.100 0.035 0.000 0.955 111 T CB 0.766 69.632 68.868 -0.003 0.000 1.060 111 T HN 0.554 nan 8.240 nan 0.000 0.531 112 K N -0.209 119.780 120.400 -0.685 0.000 2.155 112 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 112 K C 2.099 178.525 176.600 -0.291 0.000 1.052 112 K CA 0.898 56.521 56.287 -1.107 0.000 0.948 112 K CB -0.022 31.812 32.500 -1.111 0.000 0.728 112 K HN 0.562 nan 8.250 nan 0.000 0.448 113 E N 0.675 120.759 120.200 -0.192 0.000 2.017 113 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 113 E C 2.045 178.675 176.600 0.050 0.000 0.997 113 E CA 1.073 57.429 56.400 -0.073 0.000 0.804 113 E CB -0.277 29.381 29.700 -0.070 0.000 0.757 113 E HN 0.305 nan 8.360 nan 0.000 0.448 114 R N -0.107 120.425 120.500 0.053 0.000 2.127 114 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 114 R C 2.340 178.728 176.300 0.146 0.000 1.134 114 R CA 1.053 57.209 56.100 0.093 0.000 0.975 114 R CB -0.333 30.026 30.300 0.099 0.000 0.865 114 R HN 0.107 nan 8.270 nan 0.000 0.447 115 F N 0.478 120.450 119.950 0.037 0.000 2.051 115 F HA -0.160 4.367 4.527 -0.000 0.000 0.296 115 F C 1.664 177.490 175.800 0.044 0.000 1.122 115 F CA 1.509 59.545 58.000 0.061 0.000 1.201 115 F CB -0.662 38.393 39.000 0.091 0.000 0.978 115 F HN -0.084 nan 8.300 nan 0.000 0.472 116 F N 0.710 120.650 119.950 -0.016 0.000 2.147 116 F HA -0.268 4.259 4.527 -0.000 0.000 0.301 116 F C 2.533 178.289 175.800 -0.074 0.000 1.084 116 F CA 1.516 59.495 58.000 -0.035 0.000 1.268 116 F CB -1.295 37.765 39.000 0.099 0.000 1.009 116 F HN 0.120 nan 8.300 nan 0.000 0.486 117 A N -0.275 122.609 122.820 0.108 0.000 1.858 117 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 117 A C 2.122 179.677 177.584 -0.049 0.000 1.190 117 A CA 1.673 53.735 52.037 0.041 0.000 0.617 117 A CB -1.180 17.843 19.000 0.038 0.000 0.827 117 A HN 0.317 nan 8.150 nan 0.000 0.443 118 L N -0.264 120.885 121.223 -0.123 0.000 2.012 118 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 118 L C 2.716 179.437 176.870 -0.249 0.000 1.073 118 L CA 2.383 57.118 54.840 -0.175 0.000 0.748 118 L CB -0.712 41.225 42.059 -0.203 0.000 0.891 118 L HN 0.370 nan 8.230 nan 0.000 0.431 119 A N -1.625 120.920 122.820 -0.459 0.000 1.929 119 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 119 A C 2.132 179.584 177.584 -0.219 0.000 1.176 119 A CA 1.561 53.298 52.037 -0.499 0.000 0.628 119 A CB -0.663 17.653 19.000 -1.140 0.000 0.816 119 A HN 0.524 nan 8.150 nan 0.000 0.444 120 D N -0.541 119.824 120.400 -0.058 0.000 2.084 120 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 120 D C 2.152 178.438 176.300 -0.023 0.000 0.985 120 D CA 0.755 54.812 54.000 0.094 0.000 0.826 120 D CB -0.134 40.761 40.800 0.158 0.000 0.978 120 D HN 0.176 nan 8.370 nan 0.000 0.456 121 R N 0.666 121.141 120.500 -0.041 0.000 2.103 121 R HA -0.138 4.202 4.340 -0.000 0.000 0.242 121 R C 2.177 178.429 176.300 -0.079 0.000 1.142 121 R CA 1.165 57.234 56.100 -0.052 0.000 0.960 121 R CB -0.704 29.570 30.300 -0.045 0.000 0.858 121 R HN 0.137 nan 8.270 nan 0.000 0.439 122 A N 0.770 123.536 122.820 -0.090 0.000 1.930 122 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 122 A C 2.270 179.709 177.584 -0.242 0.000 1.175 122 A CA 1.096 53.086 52.037 -0.078 0.000 0.627 122 A CB -0.389 18.631 19.000 0.034 0.000 0.815 122 A HN 0.210 nan 8.150 nan 0.000 0.443 123 R N -0.092 120.153 120.500 -0.425 0.000 2.066 123 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 123 R C 2.034 178.111 176.300 -0.373 0.000 1.131 123 R CA 1.597 57.238 56.100 -0.766 0.000 0.955 123 R CB -0.251 29.718 30.300 -0.552 0.000 0.851 123 R HN 0.641 nan 8.270 nan 0.000 0.432 124 E N 0.106 120.186 120.200 -0.200 0.000 2.058 124 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 124 E C 1.923 178.457 176.600 -0.110 0.000 0.997 124 E CA 1.354 57.680 56.400 -0.124 0.000 0.801 124 E CB -0.147 29.507 29.700 -0.077 0.000 0.746 124 E HN 0.421 nan 8.360 nan 0.000 0.450 125 A N 1.575 124.332 122.820 -0.104 0.000 1.826 125 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 125 A C 2.281 179.827 177.584 -0.063 0.000 1.212 125 A CA 0.866 52.857 52.037 -0.077 0.000 0.605 125 A CB -0.862 18.099 19.000 -0.064 0.000 0.861 125 A HN 0.120 nan 8.150 nan 0.000 0.447 126 L N -0.176 121.024 121.223 -0.038 0.000 2.201 126 L HA 0.007 4.347 4.340 -0.000 0.000 0.212 126 L C 1.626 178.613 176.870 0.194 0.000 1.105 126 L CA 0.239 55.125 54.840 0.077 0.000 0.775 126 L CB -0.447 41.694 42.059 0.137 0.000 0.913 126 L HN 0.405 nan 8.230 nan 0.000 0.440 127 A N -0.445 122.410 122.820 0.059 0.000 2.537 127 A HA -0.023 4.297 4.320 -0.000 0.000 0.260 127 A C 0.625 178.355 177.584 0.243 0.000 1.082 127 A CA -0.029 52.089 52.037 0.136 0.000 0.765 127 A CB -0.215 18.724 19.000 -0.102 0.000 1.019 127 A HN 0.194 nan 8.150 nan 0.000 0.507 128 F N 2.140 122.100 119.950 0.017 0.000 2.163 128 F HA 0.230 4.757 4.527 -0.000 0.000 0.297 128 F C 1.581 177.386 175.800 0.008 0.000 1.094 128 F CA 1.282 59.290 58.000 0.012 0.000 1.290 128 F CB -0.378 38.637 39.000 0.024 0.000 1.017 128 F HN 0.678 nan 8.300 nan 0.000 0.483 129 A N 0.000 122.951 122.820 0.218 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.108 52.037 0.118 0.000 0.836 129 A CB 0.000 19.066 19.000 0.109 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486