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 1zx2_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMGVTVQDIC FAFLQNYYER MRTDPSKLAY FYASTAELTH TNYXXXXXXX DATA SEQUENCE XXXXXPTVKV TGRENINKFF SRNDAKVRSL KLKLDTIDFQ YTGHLHKSIL DATA SEQUENCE IMATGEMFWT GTPVYKFCQT FILLPSSNGS TFDITNDIIR FI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.609 174.600 0.015 0.000 1.055 0 S CA 0.000 58.206 58.200 0.010 0.000 1.107 0 S CB 0.000 63.204 63.200 0.006 0.000 0.593 1 M N -0.238 119.372 119.600 0.016 0.000 2.273 1 M HA 0.460 4.940 4.480 -0.000 0.000 0.325 1 M C 1.142 177.454 176.300 0.020 0.000 1.942 1 M CA 0.578 55.891 55.300 0.022 0.000 1.602 1 M CB 0.222 32.836 32.600 0.022 0.000 2.234 1 M HN 0.548 nan 8.290 nan 0.000 0.882 2 G N 1.150 109.962 108.800 0.020 0.000 2.166 2 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.260 2 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.260 2 G C -0.186 174.725 174.900 0.020 0.000 0.986 2 G CA 0.555 45.666 45.100 0.018 0.000 0.683 2 G HN 0.512 nan 8.290 nan 0.000 0.527 3 V N 2.468 122.400 119.914 0.030 0.000 2.385 3 V HA 0.668 4.788 4.120 -0.000 0.000 0.269 3 V C 1.033 177.145 176.094 0.029 0.000 1.043 3 V CA 0.497 62.813 62.300 0.028 0.000 0.906 3 V CB 0.750 32.601 31.823 0.047 0.000 0.995 3 V HN 0.875 nan 8.190 nan 0.000 0.467 4 T N 3.339 117.881 114.554 -0.019 0.000 2.849 4 T HA 0.212 4.562 4.350 -0.000 0.000 0.284 4 T C 1.224 175.841 174.700 -0.139 0.000 1.004 4 T CA 0.303 62.375 62.100 -0.046 0.000 1.021 4 T CB 1.618 70.434 68.868 -0.087 0.000 1.013 4 T HN 0.646 nan 8.240 nan 0.000 0.527 5 V N 1.243 121.048 119.914 -0.183 0.000 2.392 5 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 5 V C 2.712 178.303 176.094 -0.837 0.000 1.059 5 V CA 2.569 64.582 62.300 -0.477 0.000 1.051 5 V CB -0.935 30.513 31.823 -0.625 0.000 0.658 5 V HN 1.053 nan 8.190 nan 0.000 0.455 6 Q N -0.695 118.598 119.800 -0.845 0.000 2.050 6 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 6 Q C 1.978 177.443 176.000 -0.892 0.000 0.980 6 Q CA 2.310 57.394 55.803 -1.198 0.000 0.840 6 Q CB -0.198 28.063 28.738 -0.795 0.000 0.898 6 Q HN 0.711 nan 8.270 nan 0.000 0.424 7 D N 0.486 120.594 120.400 -0.487 0.000 2.104 7 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 7 D C 1.936 178.124 176.300 -0.187 0.000 0.994 7 D CA 1.265 55.116 54.000 -0.248 0.000 0.830 7 D CB -0.253 40.479 40.800 -0.113 0.000 0.959 7 D HN 0.380 nan 8.370 nan 0.000 0.452 8 I N 0.443 120.869 120.570 -0.239 0.000 2.226 8 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 8 I C 2.472 178.474 176.117 -0.191 0.000 1.100 8 I CA 0.764 61.953 61.300 -0.185 0.000 1.374 8 I CB -0.136 37.700 38.000 -0.275 0.000 1.057 8 I HN 0.079 nan 8.210 nan 0.000 0.413 9 C N -0.000 119.092 119.300 -0.346 0.000 2.466 9 C HA -0.094 4.366 4.460 -0.000 0.000 0.278 9 C C 2.696 177.778 174.990 0.152 0.000 1.288 9 C CA 0.377 59.286 59.018 -0.182 0.000 1.722 9 C CB -0.984 26.518 27.740 -0.396 0.000 2.017 9 C HN 0.429 nan 8.230 nan 0.000 0.488 10 F N 1.262 121.146 119.950 -0.110 0.000 2.171 10 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 10 F C 2.639 178.434 175.800 -0.007 0.000 1.090 10 F CA 0.797 58.786 58.000 -0.020 0.000 1.293 10 F CB -0.368 38.621 39.000 -0.019 0.000 1.013 10 F HN 0.217 nan 8.300 nan 0.000 0.486 11 A N 0.454 123.382 122.820 0.181 0.000 1.873 11 A HA -0.249 4.070 4.320 -0.000 0.000 0.215 11 A C 1.918 179.552 177.584 0.082 0.000 1.186 11 A CA 1.375 53.482 52.037 0.118 0.000 0.616 11 A CB -1.348 17.717 19.000 0.108 0.000 0.823 11 A HN 0.465 nan 8.150 nan 0.000 0.442 12 F N 0.362 120.290 119.950 -0.038 0.000 2.095 12 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 12 F C 1.788 177.471 175.800 -0.194 0.000 1.104 12 F CA 1.642 59.572 58.000 -0.118 0.000 1.232 12 F CB -0.142 38.725 39.000 -0.221 0.000 0.987 12 F HN 0.129 nan 8.300 nan 0.000 0.475 13 L N 0.660 121.652 121.223 -0.386 0.000 2.056 13 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 13 L C 2.527 179.268 176.870 -0.216 0.000 1.078 13 L CA 1.834 56.416 54.840 -0.431 0.000 0.749 13 L CB -1.820 40.276 42.059 0.062 0.000 0.901 13 L HN 0.343 nan 8.230 nan 0.000 0.433 14 Q N -0.122 119.629 119.800 -0.083 0.000 2.030 14 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 14 Q C 2.014 177.955 176.000 -0.099 0.000 0.986 14 Q CA 2.000 57.786 55.803 -0.030 0.000 0.843 14 Q CB 0.012 28.752 28.738 0.003 0.000 0.904 14 Q HN 0.432 nan 8.270 nan 0.000 0.420 15 N N -0.724 117.882 118.700 -0.156 0.000 2.120 15 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 15 N C 1.460 176.745 175.510 -0.374 0.000 1.024 15 N CA 1.400 54.373 53.050 -0.129 0.000 0.852 15 N CB -0.614 37.897 38.487 0.039 0.000 1.003 15 N HN 0.367 nan 8.380 nan 0.000 0.424 16 Y N 0.843 120.559 120.300 -0.973 0.000 2.049 16 Y HA -0.277 4.273 4.550 -0.000 0.000 0.277 16 Y C 1.972 177.438 175.900 -0.724 0.000 1.143 16 Y CA 1.716 59.018 58.100 -1.330 0.000 1.115 16 Y CB -0.687 36.659 38.460 -1.857 0.000 0.975 16 Y HN -0.003 nan 8.280 nan 0.000 0.487 17 Y N 0.201 120.344 120.300 -0.262 0.000 2.274 17 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 17 Y C 2.479 178.268 175.900 -0.184 0.000 1.145 17 Y CA 1.491 59.493 58.100 -0.162 0.000 1.203 17 Y CB -0.832 37.614 38.460 -0.023 0.000 0.984 17 Y HN 0.251 nan 8.280 nan 0.000 0.533 18 E N 0.853 121.027 120.200 -0.043 0.000 2.051 18 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 18 E C 2.307 178.862 176.600 -0.075 0.000 0.991 18 E CA 1.399 57.775 56.400 -0.041 0.000 0.799 18 E CB -0.129 29.558 29.700 -0.022 0.000 0.748 18 E HN 0.218 nan 8.360 nan 0.000 0.449 19 R N -0.267 120.158 120.500 -0.125 0.000 2.120 19 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 19 R C 2.439 178.634 176.300 -0.174 0.000 1.123 19 R CA 1.720 57.767 56.100 -0.088 0.000 0.975 19 R CB -0.402 29.936 30.300 0.063 0.000 0.866 19 R HN 0.383 nan 8.270 nan 0.000 0.446 20 M N -0.371 119.055 119.600 -0.291 0.000 2.132 20 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 20 M C 2.278 178.521 176.300 -0.096 0.000 1.065 20 M CA 1.653 56.802 55.300 -0.252 0.000 1.122 20 M CB -0.091 32.378 32.600 -0.219 0.000 1.365 20 M HN 0.119 nan 8.290 nan 0.000 0.411 21 R N -0.560 119.906 120.500 -0.057 0.000 2.092 21 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 21 R C 1.940 178.221 176.300 -0.032 0.000 1.119 21 R CA 2.070 58.154 56.100 -0.027 0.000 0.970 21 R CB -0.155 30.134 30.300 -0.018 0.000 0.864 21 R HN 0.609 nan 8.270 nan 0.000 0.440 22 T N -3.539 110.992 114.554 -0.039 0.000 3.046 22 T HA 0.031 4.381 4.350 -0.000 0.000 0.242 22 T C 0.334 175.017 174.700 -0.029 0.000 1.018 22 T CA 0.182 62.265 62.100 -0.028 0.000 1.131 22 T CB 0.401 69.257 68.868 -0.020 0.000 0.904 22 T HN -0.006 nan 8.240 nan 0.000 0.459 23 D N 1.547 121.926 120.400 -0.036 0.000 2.337 23 D HA 0.356 4.996 4.640 -0.000 0.000 0.238 23 D C -2.514 173.764 176.300 -0.038 0.000 1.331 23 D CA -2.041 51.944 54.000 -0.026 0.000 0.967 23 D CB 1.867 42.663 40.800 -0.008 0.000 1.382 23 D HN -0.074 nan 8.370 nan 0.000 0.549 24 P HA -0.099 nan 4.420 nan 0.000 0.220 24 P C 1.386 178.686 177.300 -0.001 0.000 1.148 24 P CA 0.797 63.845 63.100 -0.088 0.000 0.803 24 P CB 0.168 31.842 31.700 -0.043 0.000 0.782 25 S N -0.822 114.901 115.700 0.040 0.000 2.500 25 S HA -0.077 4.393 4.470 -0.000 0.000 0.239 25 S C 1.549 176.244 174.600 0.159 0.000 0.989 25 S CA 0.942 59.197 58.200 0.092 0.000 0.951 25 S CB -0.775 62.465 63.200 0.066 0.000 0.759 25 S HN 0.185 nan 8.310 nan 0.000 0.523 26 K N -0.007 120.477 120.400 0.140 0.000 2.374 26 K HA 0.412 4.732 4.320 -0.000 0.000 0.202 26 K C 1.354 178.100 176.600 0.243 0.000 1.040 26 K CA -0.166 56.271 56.287 0.250 0.000 1.085 26 K CB 0.043 32.616 32.500 0.122 0.000 0.873 26 K HN 0.284 nan 8.250 nan 0.000 0.539 27 L N 0.773 122.061 121.223 0.109 0.000 2.127 27 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 27 L C 2.356 179.440 176.870 0.356 0.000 1.089 27 L CA 1.216 56.123 54.840 0.112 0.000 0.757 27 L CB -0.368 41.422 42.059 -0.448 0.000 0.899 27 L HN 0.223 nan 8.230 nan 0.000 0.434 28 A N -0.910 122.023 122.820 0.189 0.000 2.024 28 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 28 A C 1.835 179.410 177.584 -0.016 0.000 1.164 28 A CA 1.267 53.358 52.037 0.090 0.000 0.643 28 A CB -0.757 18.119 19.000 -0.206 0.000 0.806 28 A HN 0.449 nan 8.150 nan 0.000 0.451 29 Y N -1.552 118.878 120.300 0.216 0.000 2.497 29 Y HA -0.080 4.470 4.550 -0.000 0.000 0.292 29 Y C 1.649 177.568 175.900 0.031 0.000 1.137 29 Y CA 0.798 58.937 58.100 0.064 0.000 1.285 29 Y CB -0.660 37.757 38.460 -0.072 0.000 0.991 29 Y HN 0.390 nan 8.280 nan 0.000 0.556 30 F N -2.222 117.880 119.950 0.252 0.000 2.604 30 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 30 F C 0.287 176.117 175.800 0.050 0.000 1.131 30 F CA 0.220 58.317 58.000 0.161 0.000 1.457 30 F CB -0.403 38.682 39.000 0.142 0.000 1.095 30 F HN -0.099 nan 8.300 nan 0.000 0.574 31 Y N -0.121 120.357 120.300 0.297 0.000 2.352 31 Y HA 0.545 5.095 4.550 -0.000 0.000 0.326 31 Y C 0.631 176.612 175.900 0.134 0.000 1.166 31 Y CA -1.608 56.624 58.100 0.221 0.000 1.182 31 Y CB 0.542 39.121 38.460 0.198 0.000 1.216 31 Y HN -0.137 nan 8.280 nan 0.000 0.474 32 A N 1.035 124.001 122.820 0.242 0.000 2.448 32 A HA 0.128 4.448 4.320 -0.000 0.000 0.239 32 A C 1.364 179.037 177.584 0.147 0.000 1.080 32 A CA 0.233 52.366 52.037 0.160 0.000 0.779 32 A CB -0.166 18.904 19.000 0.117 0.000 1.026 32 A HN 0.967 nan 8.150 nan 0.000 0.499 33 S N -0.204 115.554 115.700 0.097 0.000 2.419 33 S HA -0.144 4.325 4.470 -0.000 0.000 0.233 33 S C 1.163 175.799 174.600 0.060 0.000 1.016 33 S CA 1.668 59.911 58.200 0.071 0.000 0.974 33 S CB -0.731 62.501 63.200 0.054 0.000 0.786 33 S HN 1.380 nan 8.310 nan 0.000 0.492 34 T N -0.794 113.799 114.554 0.065 0.000 3.215 34 T HA 0.710 5.060 4.350 -0.000 0.000 0.271 34 T C 0.379 175.119 174.700 0.065 0.000 1.012 34 T CA -0.088 62.041 62.100 0.049 0.000 0.899 34 T CB 0.001 68.890 68.868 0.035 0.000 1.089 34 T HN 0.512 nan 8.240 nan 0.000 0.552 35 A N 1.322 124.208 122.820 0.111 0.000 2.466 35 A HA 0.433 4.753 4.320 -0.000 0.000 0.238 35 A C 0.197 177.837 177.584 0.094 0.000 1.074 35 A CA -0.215 51.917 52.037 0.158 0.000 0.774 35 A CB 0.162 19.363 19.000 0.335 0.000 1.015 35 A HN 0.658 nan 8.150 nan 0.000 0.498 36 E N -0.412 119.845 120.200 0.096 0.000 2.199 36 E HA 0.529 4.879 4.350 -0.000 0.000 0.269 36 E C -1.421 175.207 176.600 0.046 0.000 0.899 36 E CA -0.611 55.809 56.400 0.033 0.000 0.772 36 E CB 2.055 31.765 29.700 0.017 0.000 1.155 36 E HN 0.490 nan 8.360 nan 0.000 0.408 37 L N 1.707 122.905 121.223 -0.041 0.000 2.385 37 L HA 0.505 4.845 4.340 -0.000 0.000 0.273 37 L C -1.192 175.599 176.870 -0.131 0.000 0.990 37 L CA -0.023 54.781 54.840 -0.061 0.000 0.821 37 L CB 2.256 44.198 42.059 -0.195 0.000 1.279 37 L HN 0.407 nan 8.230 nan 0.000 0.412 38 T N 3.369 117.868 114.554 -0.092 0.000 2.847 38 T HA 0.530 4.880 4.350 -0.000 0.000 0.291 38 T C -1.222 173.410 174.700 -0.115 0.000 0.998 38 T CA -0.306 61.717 62.100 -0.128 0.000 0.967 38 T CB 0.681 69.487 68.868 -0.103 0.000 0.954 38 T HN 0.734 nan 8.240 nan 0.000 0.441 39 H N 0.620 119.502 119.070 -0.314 0.000 3.038 39 H HA 0.616 5.172 4.556 -0.000 0.000 0.289 39 H C -0.468 174.677 175.328 -0.306 0.000 1.510 39 H CA -0.347 55.513 56.048 -0.313 0.000 1.227 39 H CB 1.583 31.087 29.762 -0.430 0.000 1.880 39 H HN 0.455 nan 8.280 nan 0.000 0.594 40 T N 1.675 115.989 114.554 -0.400 0.000 2.771 40 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 40 T C -0.105 174.429 174.700 -0.277 0.000 0.954 40 T CA -0.528 61.316 62.100 -0.427 0.000 1.045 40 T CB 0.013 68.517 68.868 -0.607 0.000 0.917 40 T HN 0.350 nan 8.240 nan 0.000 0.484 41 N N 2.535 121.147 118.700 -0.147 0.000 2.468 41 N HA 0.127 4.867 4.740 -0.000 0.000 0.265 41 N C -0.690 174.771 175.510 -0.083 0.000 1.199 41 N CA 0.331 53.364 53.050 -0.029 0.000 0.928 41 N CB 0.109 38.608 38.487 0.020 0.000 1.059 41 N HN 0.514 nan 8.380 nan 0.000 0.467 56 T N -0.465 114.053 114.554 -0.061 0.000 2.901 56 T HA 0.750 5.100 4.350 -0.000 0.000 0.293 56 T C -0.542 174.099 174.700 -0.099 0.000 1.084 56 T CA -0.649 61.387 62.100 -0.106 0.000 1.008 56 T CB 2.388 71.179 68.868 -0.128 0.000 1.170 56 T HN 0.082 nan 8.240 nan 0.000 0.509 57 V N 1.041 120.863 119.914 -0.153 0.000 2.604 57 V HA 0.662 4.782 4.120 -0.000 0.000 0.305 57 V C -0.267 175.684 176.094 -0.238 0.000 1.043 57 V CA -0.968 61.219 62.300 -0.187 0.000 0.888 57 V CB 1.768 33.429 31.823 -0.270 0.000 0.995 57 V HN 1.028 nan 8.190 nan 0.000 0.429 58 K N 3.155 123.443 120.400 -0.187 0.000 2.358 58 K HA 0.770 5.090 4.320 -0.000 0.000 0.260 58 K C -1.045 175.449 176.600 -0.178 0.000 0.956 58 K CA -0.480 55.706 56.287 -0.169 0.000 0.834 58 K CB 1.764 34.200 32.500 -0.106 0.000 1.102 58 K HN 0.721 nan 8.250 nan 0.000 0.431 59 V N -0.054 119.734 119.914 -0.210 0.000 3.007 59 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 59 V C -0.967 175.049 176.094 -0.130 0.000 1.120 59 V CA -0.500 61.695 62.300 -0.174 0.000 0.980 59 V CB 2.065 33.755 31.823 -0.221 0.000 1.033 59 V HN 0.665 nan 8.190 nan 0.000 0.429 60 T N 2.382 116.884 114.554 -0.088 0.000 2.824 60 T HA 0.877 5.226 4.350 -0.000 0.000 0.282 60 T C -0.009 174.664 174.700 -0.045 0.000 0.993 60 T CA 0.337 62.405 62.100 -0.053 0.000 0.967 60 T CB 0.883 69.732 68.868 -0.033 0.000 0.960 60 T HN 2.242 nan 8.240 nan 0.000 0.441 61 G N 1.885 110.667 108.800 -0.029 0.000 2.697 61 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 61 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 61 G C 0.202 175.082 174.900 -0.033 0.000 1.179 61 G CA -0.294 44.798 45.100 -0.013 0.000 0.765 61 G HN 0.758 nan 8.290 nan 0.000 0.649 62 R N 0.288 120.780 120.500 -0.014 0.000 2.120 62 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 62 R C 2.311 178.567 176.300 -0.074 0.000 1.123 62 R CA 2.462 58.533 56.100 -0.049 0.000 0.975 62 R CB -0.193 30.083 30.300 -0.041 0.000 0.866 62 R HN 0.754 nan 8.270 nan 0.000 0.446 63 E N -0.339 119.839 120.200 -0.038 0.000 2.072 63 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 63 E C 1.585 178.172 176.600 -0.022 0.000 0.985 63 E CA 1.111 57.499 56.400 -0.020 0.000 0.801 63 E CB -0.012 29.690 29.700 0.003 0.000 0.750 63 E HN 0.370 nan 8.360 nan 0.000 0.452 64 N N 0.730 119.410 118.700 -0.033 0.000 2.244 64 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 64 N C 1.839 177.315 175.510 -0.057 0.000 1.016 64 N CA 0.786 53.814 53.050 -0.037 0.000 0.866 64 N CB -0.094 38.364 38.487 -0.048 0.000 0.980 64 N HN 0.178 nan 8.380 nan 0.000 0.430 65 I N 1.193 121.698 120.570 -0.108 0.000 2.226 65 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 65 I C 2.270 178.376 176.117 -0.018 0.000 1.100 65 I CA 0.857 62.057 61.300 -0.167 0.000 1.374 65 I CB -0.270 37.536 38.000 -0.324 0.000 1.057 65 I HN 0.228 nan 8.210 nan 0.000 0.413 66 N N 1.394 120.097 118.700 0.005 0.000 2.166 66 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 66 N C 1.761 177.317 175.510 0.077 0.000 1.019 66 N CA 1.287 54.381 53.050 0.072 0.000 0.856 66 N CB 0.112 38.602 38.487 0.004 0.000 0.993 66 N HN 0.378 nan 8.380 nan 0.000 0.426 67 K N -0.311 120.114 120.400 0.043 0.000 2.148 67 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 67 K C 1.914 178.534 176.600 0.032 0.000 1.050 67 K CA 0.854 57.163 56.287 0.036 0.000 0.942 67 K CB -0.269 32.250 32.500 0.031 0.000 0.724 67 K HN 0.151 nan 8.250 nan 0.000 0.446 68 F N 0.938 120.810 119.950 -0.130 0.000 2.075 68 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 68 F C 1.710 177.417 175.800 -0.154 0.000 1.113 68 F CA 1.498 59.374 58.000 -0.206 0.000 1.218 68 F CB -0.346 38.410 39.000 -0.407 0.000 0.984 68 F HN -0.119 nan 8.300 nan 0.000 0.472 69 F N -0.266 119.600 119.950 -0.140 0.000 2.259 69 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 69 F C 2.553 178.238 175.800 -0.192 0.000 1.088 69 F CA 1.095 58.957 58.000 -0.229 0.000 1.358 69 F CB -0.562 38.413 39.000 -0.043 0.000 1.040 69 F HN -0.083 nan 8.300 nan 0.000 0.505 70 S N -0.140 115.592 115.700 0.054 0.000 2.377 70 S HA -0.134 4.335 4.470 -0.000 0.000 0.223 70 S C 2.494 177.064 174.600 -0.050 0.000 1.030 70 S CA 1.168 59.378 58.200 0.015 0.000 0.970 70 S CB -0.536 62.686 63.200 0.036 0.000 0.830 70 S HN 0.430 nan 8.310 nan 0.000 0.473 71 R N 2.329 122.781 120.500 -0.080 0.000 2.096 71 R HA 0.083 4.423 4.340 -0.000 0.000 0.235 71 R C 1.370 177.584 176.300 -0.144 0.000 1.127 71 R CA 1.604 57.650 56.100 -0.091 0.000 0.968 71 R CB -1.308 28.951 30.300 -0.067 0.000 0.861 71 R HN 0.428 nan 8.270 nan 0.000 0.440 72 N N 0.725 119.283 118.700 -0.237 0.000 2.295 72 N HA -0.032 4.708 4.740 -0.000 0.000 0.221 72 N C 0.147 175.478 175.510 -0.299 0.000 1.129 72 N CA 0.108 52.964 53.050 -0.323 0.000 0.836 72 N CB 0.393 38.600 38.487 -0.467 0.000 1.040 72 N HN 0.506 nan 8.380 nan 0.000 0.494 73 D N 1.766 122.060 120.400 -0.177 0.000 2.106 73 D HA -0.162 4.478 4.640 -0.000 0.000 0.191 73 D C 1.674 177.884 176.300 -0.150 0.000 0.997 73 D CA 1.027 54.955 54.000 -0.121 0.000 0.834 73 D CB 0.446 41.202 40.800 -0.074 0.000 0.956 73 D HN 0.242 nan 8.370 nan 0.000 0.448 74 A N 1.329 124.047 122.820 -0.170 0.000 1.883 74 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 74 A C 2.208 179.642 177.584 -0.250 0.000 1.186 74 A CA 1.742 53.674 52.037 -0.174 0.000 0.624 74 A CB -0.422 18.481 19.000 -0.162 0.000 0.822 74 A HN 0.256 nan 8.150 nan 0.000 0.444 75 K N -0.443 119.722 120.400 -0.392 0.000 2.057 75 K HA -0.079 4.240 4.320 -0.000 0.000 0.207 75 K C 1.913 178.294 176.600 -0.365 0.000 1.049 75 K CA 1.489 57.405 56.287 -0.617 0.000 0.931 75 K CB -0.513 31.426 32.500 -0.934 0.000 0.714 75 K HN 0.331 nan 8.250 nan 0.000 0.440 76 V N 2.093 121.838 119.914 -0.281 0.000 2.358 76 V HA -0.205 3.914 4.120 -0.000 0.000 0.246 76 V C 2.557 178.687 176.094 0.061 0.000 1.047 76 V CA 1.764 64.056 62.300 -0.012 0.000 1.035 76 V CB -0.575 31.262 31.823 0.024 0.000 0.658 76 V HN 0.376 nan 8.190 nan 0.000 0.452 77 R N 1.167 121.655 120.500 -0.019 0.000 2.148 77 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 77 R C 1.981 178.291 176.300 0.018 0.000 1.088 77 R CA 1.720 57.813 56.100 -0.011 0.000 0.985 77 R CB -0.335 29.941 30.300 -0.040 0.000 0.880 77 R HN 0.602 nan 8.270 nan 0.000 0.451 78 S N 0.369 116.088 115.700 0.032 0.000 2.634 78 S HA 0.099 4.569 4.470 -0.000 0.000 0.221 78 S C 0.466 175.198 174.600 0.220 0.000 0.952 78 S CA -0.686 57.556 58.200 0.071 0.000 0.930 78 S CB -0.146 63.059 63.200 0.008 0.000 0.780 78 S HN 0.242 nan 8.310 nan 0.000 0.498 79 L N 1.899 123.268 121.223 0.243 0.000 2.371 79 L HA 0.577 4.917 4.340 -0.000 0.000 0.272 79 L C -0.362 176.422 176.870 -0.143 0.000 1.124 79 L CA 0.172 55.095 54.840 0.139 0.000 0.816 79 L CB 0.969 43.147 42.059 0.199 0.000 1.129 79 L HN 0.029 nan 8.230 nan 0.000 0.448 80 K N 4.361 124.502 120.400 -0.432 0.000 2.324 80 K HA 0.734 5.054 4.320 -0.000 0.000 0.253 80 K C -1.607 174.718 176.600 -0.459 0.000 0.932 80 K CA -0.314 55.643 56.287 -0.550 0.000 0.799 80 K CB 1.899 33.760 32.500 -1.065 0.000 1.154 80 K HN 0.549 nan 8.250 nan 0.000 0.425 81 L N 1.835 122.906 121.223 -0.253 0.000 2.455 81 L HA 0.587 4.927 4.340 -0.000 0.000 0.264 81 L C -1.841 174.988 176.870 -0.068 0.000 0.968 81 L CA -0.382 54.366 54.840 -0.153 0.000 0.827 81 L CB 1.570 43.461 42.059 -0.279 0.000 1.317 81 L HN 0.625 nan 8.230 nan 0.000 0.407 82 K N 5.587 126.008 120.400 0.035 0.000 2.507 82 K HA 0.540 4.860 4.320 -0.000 0.000 0.251 82 K C -1.993 174.631 176.600 0.039 0.000 0.943 82 K CA -0.721 55.581 56.287 0.025 0.000 0.794 82 K CB 1.702 34.231 32.500 0.050 0.000 1.188 82 K HN 0.729 nan 8.250 nan 0.000 0.428 83 L N 4.335 125.556 121.223 -0.003 0.000 2.290 83 L HA 0.194 4.534 4.340 -0.000 0.000 0.284 83 L C 0.451 177.300 176.870 -0.035 0.000 1.078 83 L CA -0.602 54.230 54.840 -0.012 0.000 0.815 83 L CB 1.089 43.155 42.059 0.012 0.000 1.162 83 L HN 0.792 nan 8.230 nan 0.000 0.435 84 D N 0.627 120.990 120.400 -0.063 0.000 2.259 84 D HA 0.012 4.652 4.640 -0.000 0.000 0.216 84 D C 0.817 177.094 176.300 -0.040 0.000 0.961 84 D CA 1.014 54.982 54.000 -0.053 0.000 0.878 84 D CB 0.586 41.343 40.800 -0.072 0.000 1.009 84 D HN 0.634 nan 8.370 nan 0.000 0.490 85 T N -1.237 113.289 114.554 -0.047 0.000 2.900 85 T HA 0.725 5.075 4.350 -0.000 0.000 0.295 85 T C -0.412 174.306 174.700 0.029 0.000 1.044 85 T CA -0.798 61.292 62.100 -0.016 0.000 0.995 85 T CB 2.194 71.039 68.868 -0.040 0.000 1.072 85 T HN -0.105 nan 8.240 nan 0.000 0.473 86 I N 2.129 122.746 120.570 0.078 0.000 2.500 86 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 86 I C -1.138 174.995 176.117 0.027 0.000 1.063 86 I CA -0.732 60.673 61.300 0.175 0.000 1.062 86 I CB 1.884 40.109 38.000 0.376 0.000 1.223 86 I HN 0.647 nan 8.210 nan 0.000 0.435 87 D N 6.722 127.081 120.400 -0.068 0.000 2.457 87 D HA 0.668 5.308 4.640 -0.000 0.000 0.240 87 D C -1.097 175.019 176.300 -0.306 0.000 1.041 87 D CA -0.037 53.726 54.000 -0.395 0.000 0.861 87 D CB 2.817 43.482 40.800 -0.224 0.000 1.394 87 D HN 0.219 nan 8.370 nan 0.000 0.473 88 F N -0.945 118.982 119.950 -0.038 0.000 2.631 88 F HA 0.567 5.094 4.527 -0.000 0.000 0.308 88 F C -0.631 175.088 175.800 -0.134 0.000 1.097 88 F CA -0.938 57.002 58.000 -0.099 0.000 0.952 88 F CB 1.553 40.456 39.000 -0.161 0.000 1.307 88 F HN 0.004 nan 8.300 nan 0.000 0.450 89 Q N 0.605 120.429 119.800 0.039 0.000 2.418 89 Q HA 0.396 4.736 4.340 -0.000 0.000 0.282 89 Q C -1.787 174.174 176.000 -0.066 0.000 1.044 89 Q CA -1.106 54.696 55.803 -0.001 0.000 0.813 89 Q CB 3.228 31.982 28.738 0.026 0.000 1.428 89 Q HN 0.732 nan 8.270 nan 0.000 0.402 90 Y N 0.520 120.874 120.300 0.090 0.000 2.480 90 Y HA 0.238 4.788 4.550 -0.000 0.000 0.338 90 Y C 0.656 176.512 175.900 -0.073 0.000 1.220 90 Y CA 0.763 58.895 58.100 0.054 0.000 1.430 90 Y CB 0.942 39.500 38.460 0.163 0.000 1.311 90 Y HN 0.498 nan 8.280 nan 0.000 0.575 91 T N 0.008 114.559 114.554 -0.005 0.000 2.711 91 T HA 0.570 4.920 4.350 -0.000 0.000 0.302 91 T C -0.030 174.553 174.700 -0.195 0.000 1.373 91 T CA -0.343 61.636 62.100 -0.202 0.000 1.000 91 T CB 1.180 70.010 68.868 -0.065 0.000 1.483 91 T HN 1.130 nan 8.240 nan 0.000 0.499 92 G N 0.628 109.331 108.800 -0.160 0.000 2.601 92 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 92 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 92 G C -0.209 174.682 174.900 -0.014 0.000 1.294 92 G CA 0.173 45.248 45.100 -0.042 0.000 0.912 92 G HN 1.175 nan 8.290 nan 0.000 0.574 93 H N 0.730 119.792 119.070 -0.013 0.000 3.145 93 H HA 0.176 4.732 4.556 -0.000 0.000 0.288 93 H C 1.261 176.607 175.328 0.029 0.000 0.969 93 H CA 0.854 56.909 56.048 0.011 0.000 1.444 93 H CB -0.030 29.740 29.762 0.014 0.000 1.500 93 H HN 0.993 nan 8.280 nan 0.000 0.552 94 L N 5.606 126.623 121.223 -0.342 0.000 4.179 94 L HA -0.293 4.047 4.340 -0.000 0.000 0.418 94 L C 0.556 177.446 176.870 0.033 0.000 1.168 94 L CA 1.735 56.455 54.840 -0.200 0.000 0.972 94 L CB -2.780 39.086 42.059 -0.322 0.000 2.005 94 L HN 0.978 nan 8.230 nan 0.000 0.935 95 H N -2.590 116.440 119.070 -0.066 0.000 2.861 95 H HA -0.194 4.362 4.556 -0.000 0.000 0.289 95 H C 1.410 176.715 175.328 -0.039 0.000 1.176 95 H CA 1.199 57.233 56.048 -0.024 0.000 1.146 95 H CB -0.411 29.302 29.762 -0.083 0.000 1.330 95 H HN 0.388 nan 8.280 nan 0.000 0.379 96 K N -0.716 119.723 120.400 0.066 0.000 2.361 96 K HA 0.277 4.597 4.320 -0.000 0.000 0.194 96 K C 0.768 177.557 176.600 0.315 0.000 1.032 96 K CA 0.310 56.677 56.287 0.132 0.000 1.048 96 K CB 0.826 33.386 32.500 0.100 0.000 0.842 96 K HN 0.149 nan 8.250 nan 0.000 0.526 97 S N 0.709 116.554 115.700 0.242 0.000 2.669 97 S HA 0.492 4.962 4.470 -0.000 0.000 0.270 97 S C 0.313 175.024 174.600 0.186 0.000 1.225 97 S CA -0.505 57.837 58.200 0.238 0.000 0.991 97 S CB 1.145 64.421 63.200 0.127 0.000 0.987 97 S HN 0.029 nan 8.310 nan 0.000 0.552 98 I N 1.790 122.371 120.570 0.018 0.000 2.466 98 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 98 I C -1.185 174.871 176.117 -0.102 0.000 1.026 98 I CA -0.745 60.474 61.300 -0.136 0.000 1.078 98 I CB 1.729 39.482 38.000 -0.413 0.000 1.249 98 I HN 0.332 nan 8.210 nan 0.000 0.429 99 L N 8.144 129.335 121.223 -0.053 0.000 2.275 99 L HA 0.622 4.961 4.340 -0.000 0.000 0.288 99 L C -0.885 176.005 176.870 0.033 0.000 1.046 99 L CA 0.163 54.999 54.840 -0.007 0.000 0.805 99 L CB 0.784 42.845 42.059 0.002 0.000 1.193 99 L HN 0.401 nan 8.230 nan 0.000 0.426 100 I N 5.842 126.465 120.570 0.087 0.000 2.509 100 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 100 I C -0.501 175.717 176.117 0.169 0.000 1.020 100 I CA -0.508 60.900 61.300 0.181 0.000 1.088 100 I CB 1.965 40.128 38.000 0.270 0.000 1.267 100 I HN 0.652 nan 8.210 nan 0.000 0.430 101 M N 5.536 125.216 119.600 0.133 0.000 2.259 101 M HA 0.769 5.248 4.480 -0.000 0.000 0.304 101 M C -1.582 174.786 176.300 0.114 0.000 1.019 101 M CA -0.372 54.980 55.300 0.087 0.000 0.922 101 M CB 1.895 34.505 32.600 0.016 0.000 1.600 101 M HN 0.726 nan 8.290 nan 0.000 0.433 102 A N 2.707 125.609 122.820 0.137 0.000 2.386 102 A HA 0.872 5.192 4.320 -0.000 0.000 0.311 102 A C -0.521 177.034 177.584 -0.048 0.000 1.068 102 A CA -0.546 51.565 52.037 0.123 0.000 0.743 102 A CB 1.535 20.715 19.000 0.300 0.000 1.258 102 A HN 0.799 nan 8.150 nan 0.000 0.429 103 T N -0.865 113.580 114.554 -0.181 0.000 2.942 103 T HA 0.945 5.295 4.350 -0.000 0.000 0.289 103 T C 0.235 174.592 174.700 -0.572 0.000 1.044 103 T CA -0.041 61.793 62.100 -0.442 0.000 1.023 103 T CB 1.872 70.582 68.868 -0.263 0.000 1.123 103 T HN 2.269 nan 8.240 nan 0.000 0.512 104 G N 0.340 108.611 108.800 -0.883 0.000 2.356 104 G HA2 0.488 4.448 3.960 -0.000 0.000 0.281 104 G HA3 0.488 4.448 3.960 -0.000 0.000 0.281 104 G C -2.047 172.699 174.900 -0.258 0.000 1.246 104 G CA -0.849 43.963 45.100 -0.481 0.000 0.889 104 G HN 0.839 nan 8.290 nan 0.000 0.486 105 E N -0.597 119.696 120.200 0.154 0.000 2.288 105 E HA 0.663 5.012 4.350 -0.000 0.000 0.268 105 E C -1.028 175.798 176.600 0.377 0.000 0.885 105 E CA -0.710 55.860 56.400 0.283 0.000 0.767 105 E CB 2.736 32.531 29.700 0.157 0.000 1.220 105 E HN 0.508 nan 8.360 nan 0.000 0.427 106 M N 3.564 123.344 119.600 0.299 0.000 2.322 106 M HA 0.513 4.993 4.480 -0.000 0.000 0.286 106 M C -2.046 174.290 176.300 0.060 0.000 1.111 106 M CA -0.574 54.762 55.300 0.059 0.000 0.941 106 M CB 1.359 33.946 32.600 -0.022 0.000 1.671 106 M HN 0.608 nan 8.290 nan 0.000 0.470 107 F N 1.862 121.677 119.950 -0.225 0.000 2.713 107 F HA 0.827 5.354 4.527 -0.000 0.000 0.311 107 F C -2.615 173.055 175.800 -0.216 0.000 1.141 107 F CA -1.045 56.816 58.000 -0.232 0.000 0.939 107 F CB 1.082 40.036 39.000 -0.075 0.000 1.325 107 F HN 0.471 nan 8.300 nan 0.000 0.453 108 W N 2.781 124.263 121.300 0.302 0.000 2.573 108 W HA 0.369 5.029 4.660 -0.000 0.000 0.326 108 W C 0.984 177.659 176.519 0.259 0.000 1.049 108 W CA -0.275 57.161 57.345 0.152 0.000 1.220 108 W CB 1.721 31.258 29.460 0.128 0.000 1.373 108 W HN 0.921 nan 8.180 nan 0.000 0.507 109 T N 1.198 115.975 114.554 0.371 0.000 2.575 109 T HA -0.379 3.970 4.350 -0.000 0.000 0.228 109 T C 1.681 176.551 174.700 0.283 0.000 1.332 109 T CA 2.589 64.860 62.100 0.285 0.000 1.074 109 T CB -1.071 67.894 68.868 0.163 0.000 0.806 109 T HN 0.612 nan 8.240 nan 0.000 0.475 110 G N 1.242 110.187 108.800 0.241 0.000 2.496 110 G HA2 0.206 4.166 3.960 -0.000 0.000 0.214 110 G HA3 0.206 4.166 3.960 -0.000 0.000 0.214 110 G C 1.231 176.216 174.900 0.141 0.000 1.234 110 G CA 1.730 46.929 45.100 0.166 0.000 0.807 110 G HN 0.776 nan 8.290 nan 0.000 0.543 111 T N -0.994 113.667 114.554 0.179 0.000 2.101 111 T HA 0.528 4.878 4.350 -0.000 0.000 0.186 111 T C -2.614 172.120 174.700 0.056 0.000 0.743 111 T CA -0.740 61.414 62.100 0.089 0.000 1.232 111 T CB 0.069 68.982 68.868 0.074 0.000 2.686 111 T HN 0.093 nan 8.240 nan 0.000 0.449 112 P HA 0.499 nan 4.420 nan 0.000 0.272 112 P C -1.170 175.928 177.300 -0.338 0.000 1.240 112 P CA -0.480 62.473 63.100 -0.245 0.000 0.791 112 P CB 0.279 31.729 31.700 -0.416 0.000 0.978 113 V N 1.852 121.527 119.914 -0.399 0.000 2.370 113 V HA 0.267 4.386 4.120 -0.000 0.000 0.283 113 V C -0.682 175.201 176.094 -0.351 0.000 1.023 113 V CA -0.292 61.855 62.300 -0.255 0.000 0.857 113 V CB 0.112 31.817 31.823 -0.196 0.000 0.985 113 V HN 0.386 nan 8.190 nan 0.000 0.443 114 Y N 3.645 123.877 120.300 -0.114 0.000 2.352 114 Y HA 0.471 5.021 4.550 -0.000 0.000 0.339 114 Y C 0.587 176.499 175.900 0.020 0.000 0.992 114 Y CA -0.861 57.141 58.100 -0.163 0.000 1.100 114 Y CB 1.477 39.616 38.460 -0.536 0.000 1.192 114 Y HN 0.371 nan 8.280 nan 0.000 0.458 115 K N 3.928 124.445 120.400 0.195 0.000 2.270 115 K HA 0.309 4.629 4.320 -0.000 0.000 0.276 115 K C -0.882 175.932 176.600 0.357 0.000 1.023 115 K CA -0.123 56.272 56.287 0.180 0.000 0.955 115 K CB 0.686 33.225 32.500 0.066 0.000 0.975 115 K HN 0.674 nan 8.250 nan 0.000 0.471 116 F N -0.577 119.489 119.950 0.193 0.000 2.629 116 F HA 0.589 5.116 4.527 -0.000 0.000 0.316 116 F C -1.026 174.812 175.800 0.064 0.000 1.081 116 F CA -1.299 56.814 58.000 0.189 0.000 0.954 116 F CB 1.108 40.246 39.000 0.230 0.000 1.337 116 F HN 0.370 nan 8.300 nan 0.000 0.474 117 C N 2.536 121.892 119.300 0.093 0.000 2.481 117 C HA 0.717 5.177 4.460 -0.000 0.000 0.324 117 C C -1.191 173.867 174.990 0.113 0.000 1.170 117 C CA 0.006 59.012 59.018 -0.020 0.000 1.361 117 C CB 0.991 28.706 27.740 -0.042 0.000 1.977 117 C HN 1.056 nan 8.230 nan 0.000 0.459 118 Q N 3.441 123.321 119.800 0.133 0.000 2.347 118 Q HA 0.706 5.046 4.340 -0.000 0.000 0.271 118 Q C -1.022 174.918 176.000 -0.100 0.000 1.064 118 Q CA -0.137 55.678 55.803 0.020 0.000 0.800 118 Q CB 2.224 31.046 28.738 0.140 0.000 1.304 118 Q HN 0.782 nan 8.270 nan 0.000 0.438 119 T N 3.198 117.597 114.554 -0.257 0.000 2.876 119 T HA 0.631 4.981 4.350 -0.000 0.000 0.289 119 T C -1.313 173.153 174.700 -0.389 0.000 1.014 119 T CA -0.303 61.681 62.100 -0.193 0.000 0.986 119 T CB 0.511 69.323 68.868 -0.093 0.000 1.021 119 T HN 0.396 nan 8.240 nan 0.000 0.458 120 F N 1.441 121.387 119.950 -0.006 0.000 2.563 120 F HA 0.669 5.196 4.527 -0.000 0.000 0.316 120 F C -0.079 175.665 175.800 -0.094 0.000 1.076 120 F CA -1.135 56.824 58.000 -0.069 0.000 0.921 120 F CB 1.532 40.443 39.000 -0.150 0.000 1.209 120 F HN 0.288 nan 8.300 nan 0.000 0.462 121 I N 3.673 124.306 120.570 0.104 0.000 2.433 121 I HA 0.408 4.577 4.170 -0.000 0.000 0.292 121 I C -1.064 175.032 176.117 -0.034 0.000 1.001 121 I CA -0.635 60.677 61.300 0.021 0.000 1.119 121 I CB 1.726 39.744 38.000 0.030 0.000 1.289 121 I HN 0.323 nan 8.210 nan 0.000 0.438 122 L N 6.804 127.964 121.223 -0.105 0.000 2.322 122 L HA 0.569 4.909 4.340 -0.000 0.000 0.281 122 L C -0.744 176.210 176.870 0.139 0.000 1.014 122 L CA -0.572 54.215 54.840 -0.088 0.000 0.815 122 L CB 2.008 43.865 42.059 -0.336 0.000 1.247 122 L HN 0.435 nan 8.230 nan 0.000 0.421 123 L N 4.717 126.053 121.223 0.189 0.000 2.341 123 L HA 0.597 4.937 4.340 -0.000 0.000 0.278 123 L C -2.392 174.555 176.870 0.128 0.000 1.005 123 L CA -1.758 53.193 54.840 0.185 0.000 0.818 123 L CB 3.000 45.116 42.059 0.094 0.000 1.259 123 L HN 0.281 nan 8.230 nan 0.000 0.418 124 P HA 0.008 nan 4.420 nan 0.000 0.265 124 P C -0.496 176.723 177.300 -0.135 0.000 1.193 124 P CA 0.011 62.923 63.100 -0.313 0.000 0.765 124 P CB 0.554 32.053 31.700 -0.334 0.000 0.823 125 S N 1.516 117.136 115.700 -0.133 0.000 2.587 125 S HA 0.023 4.493 4.470 -0.000 0.000 0.260 125 S C 1.305 175.866 174.600 -0.065 0.000 1.353 125 S CA -0.036 58.127 58.200 -0.063 0.000 0.995 125 S CB -0.139 63.034 63.200 -0.046 0.000 0.912 125 S HN 0.392 nan 8.310 nan 0.000 0.568 126 S N 1.432 117.109 115.700 -0.037 0.000 2.382 126 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 126 S C 1.223 175.799 174.600 -0.039 0.000 1.027 126 S CA 1.073 59.253 58.200 -0.033 0.000 0.991 126 S CB -0.552 62.636 63.200 -0.021 0.000 0.823 126 S HN 0.762 nan 8.310 nan 0.000 0.469 127 N N 0.437 119.112 118.700 -0.042 0.000 2.230 127 N HA 0.195 4.935 4.740 -0.000 0.000 0.202 127 N C 1.029 176.501 175.510 -0.063 0.000 1.119 127 N CA 0.666 53.690 53.050 -0.042 0.000 0.851 127 N CB 0.694 39.163 38.487 -0.030 0.000 0.990 127 N HN 0.497 nan 8.380 nan 0.000 0.497 128 G N 0.669 109.412 108.800 -0.095 0.000 2.153 128 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.252 128 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.252 128 G C 1.075 175.894 174.900 -0.135 0.000 0.994 128 G CA 0.769 45.781 45.100 -0.146 0.000 0.698 128 G HN 0.334 nan 8.290 nan 0.000 0.521 129 S N -0.615 115.030 115.700 -0.092 0.000 2.383 129 S HA 0.161 4.631 4.470 -0.000 0.000 0.227 129 S C 1.417 175.981 174.600 -0.060 0.000 1.026 129 S CA 1.864 60.027 58.200 -0.061 0.000 0.981 129 S CB -0.002 63.177 63.200 -0.035 0.000 0.818 129 S HN 1.634 nan 8.310 nan 0.000 0.472 130 T N -1.492 113.010 114.554 -0.087 0.000 2.864 130 T HA 0.647 4.997 4.350 -0.000 0.000 0.299 130 T C -0.991 173.628 174.700 -0.136 0.000 1.166 130 T CA -0.824 61.259 62.100 -0.028 0.000 1.007 130 T CB 0.947 69.844 68.868 0.049 0.000 1.219 130 T HN -0.024 nan 8.240 nan 0.000 0.506 131 F N 1.697 121.663 119.950 0.028 0.000 2.390 131 F HA 0.403 4.930 4.527 -0.000 0.000 0.361 131 F C 0.299 176.086 175.800 -0.021 0.000 1.124 131 F CA -0.382 57.602 58.000 -0.026 0.000 1.149 131 F CB 0.797 39.739 39.000 -0.097 0.000 1.160 131 F HN 0.507 nan 8.300 nan 0.000 0.501 132 D N 4.145 124.627 120.400 0.135 0.000 2.210 132 D HA 0.317 4.957 4.640 -0.000 0.000 0.249 132 D C 0.187 176.507 176.300 0.033 0.000 1.062 132 D CA -0.197 53.864 54.000 0.102 0.000 0.891 132 D CB 1.602 42.459 40.800 0.094 0.000 1.186 132 D HN 0.283 nan 8.370 nan 0.000 0.432 133 I N 1.455 122.005 120.570 -0.032 0.000 2.452 133 I HA 0.006 4.176 4.170 -0.000 0.000 0.287 133 I C 1.700 177.868 176.117 0.086 0.000 1.079 133 I CA 0.085 61.338 61.300 -0.077 0.000 1.387 133 I CB 0.675 38.492 38.000 -0.305 0.000 1.404 133 I HN 0.435 nan 8.210 nan 0.000 0.522 134 T N 1.299 115.911 114.554 0.097 0.000 3.037 134 T HA 0.196 4.546 4.350 -0.000 0.000 0.251 134 T C 0.653 175.439 174.700 0.144 0.000 1.079 134 T CA 0.040 62.216 62.100 0.126 0.000 1.067 134 T CB 0.109 69.027 68.868 0.083 0.000 0.948 134 T HN 0.546 nan 8.240 nan 0.000 0.496 135 N N 1.306 120.094 118.700 0.145 0.000 2.324 135 N HA 0.421 5.161 4.740 -0.000 0.000 0.285 135 N C -2.382 173.215 175.510 0.144 0.000 1.076 135 N CA -0.367 52.757 53.050 0.124 0.000 0.864 135 N CB 2.623 41.146 38.487 0.061 0.000 1.632 135 N HN 0.219 nan 8.380 nan 0.000 0.478 136 D N 2.120 122.591 120.400 0.117 0.000 2.970 136 D HA 0.493 5.133 4.640 -0.000 0.000 0.230 136 D C -1.342 174.935 176.300 -0.038 0.000 1.276 136 D CA -0.212 53.800 54.000 0.020 0.000 0.910 136 D CB 1.315 42.298 40.800 0.306 0.000 1.590 136 D HN 0.420 nan 8.370 nan 0.000 0.551 137 I N 3.997 124.475 120.570 -0.153 0.000 2.534 137 I HA 0.490 4.660 4.170 -0.000 0.000 0.288 137 I C -0.627 175.391 176.117 -0.166 0.000 1.077 137 I CA -0.890 60.337 61.300 -0.123 0.000 1.051 137 I CB 2.455 40.392 38.000 -0.105 0.000 1.234 137 I HN 0.359 nan 8.210 nan 0.000 0.425 138 I N 5.759 126.222 120.570 -0.179 0.000 2.582 138 I HA 0.574 4.744 4.170 -0.000 0.000 0.292 138 I C -1.190 174.721 176.117 -0.343 0.000 1.066 138 I CA -0.480 60.682 61.300 -0.231 0.000 1.053 138 I CB 1.515 39.343 38.000 -0.286 0.000 1.241 138 I HN 0.543 nan 8.210 nan 0.000 0.421 139 R N 5.284 125.610 120.500 -0.290 0.000 2.795 139 R HA 0.495 4.835 4.340 -0.000 0.000 0.275 139 R C -1.613 174.507 176.300 -0.300 0.000 0.981 139 R CA -0.702 55.194 56.100 -0.341 0.000 0.917 139 R CB 1.868 32.081 30.300 -0.145 0.000 1.202 139 R HN 0.376 nan 8.270 nan 0.000 0.469 140 F N 2.597 122.550 119.950 0.004 0.000 2.385 140 F HA 0.454 4.981 4.527 -0.000 0.000 0.336 140 F C 1.357 177.191 175.800 0.056 0.000 1.100 140 F CA -0.875 57.158 58.000 0.056 0.000 1.116 140 F CB 0.575 39.594 39.000 0.031 0.000 1.166 140 F HN 0.326 nan 8.300 nan 0.000 0.511 141 I N 0.000 120.744 120.570 0.290 0.000 2.984 141 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 141 I CA 0.000 61.395 61.300 0.159 0.000 1.566 141 I CB 0.000 38.051 38.000 0.085 0.000 1.214 141 I HN 0.000 nan 8.210 nan 0.000 0.494