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 2cwz_1_A DATA FIRST_RESID 2 DATA SEQUENCE RPIPEGYEAV FETVVTPEXT VRFEELGPVH PVYATYWXVK HXELAGRKII DATA SEQUENCE LPFLEEGEEG IGSYVEARHL ASALPGXRVR VVARHEKTEG NRVYARVEAY DATA SEQUENCE NELGDLIGVG RTEQVILPKA KVEALFRRLK ERWEAER 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.312 176.300 0.021 0.000 0.893 2 R CA 0.000 56.159 56.100 0.098 0.000 0.921 2 R CB 0.000 30.415 30.300 0.192 0.000 0.687 3 P HA 0.131 nan 4.420 nan 0.000 0.267 3 P C -0.423 176.631 177.300 -0.410 0.000 1.209 3 P CA 0.195 63.202 63.100 -0.154 0.000 0.763 3 P CB 0.594 32.257 31.700 -0.063 0.000 0.816 4 I N 5.777 125.924 120.570 -0.705 0.000 2.395 4 I HA 0.179 4.349 4.170 0.000 0.000 0.289 4 I C -1.891 173.936 176.117 -0.484 0.000 1.023 4 I CA -2.421 58.146 61.300 -1.222 0.000 1.350 4 I CB 0.650 37.737 38.000 -1.522 0.000 1.409 4 I HN 0.156 nan 8.210 nan 0.000 0.507 5 P HA 0.006 nan 4.420 nan 0.000 0.268 5 P C -0.416 177.029 177.300 0.242 0.000 1.205 5 P CA -0.248 62.882 63.100 0.050 0.000 0.771 5 P CB 0.461 32.247 31.700 0.143 0.000 0.858 6 E N 1.782 122.090 120.200 0.181 0.000 2.415 6 E HA 0.208 4.559 4.350 0.000 0.000 0.263 6 E C 1.062 177.742 176.600 0.134 0.000 0.995 6 E CA 0.731 57.202 56.400 0.119 0.000 0.915 6 E CB -0.365 29.346 29.700 0.019 0.000 0.951 6 E HN 0.754 nan 8.360 nan 0.000 0.449 7 G N 3.581 112.452 108.800 0.118 0.000 2.179 7 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 7 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 7 G C -0.110 174.895 174.900 0.174 0.000 0.977 7 G CA 0.327 45.497 45.100 0.116 0.000 0.641 7 G HN 0.682 nan 8.290 nan 0.000 0.533 8 Y N 2.517 122.901 120.300 0.141 0.000 2.717 8 Y HA 0.417 4.967 4.550 0.000 0.000 0.330 8 Y C 0.617 176.603 175.900 0.143 0.000 1.217 8 Y CA 0.673 58.856 58.100 0.139 0.000 1.506 8 Y CB 0.430 38.962 38.460 0.119 0.000 1.268 8 Y HN 0.394 nan 8.280 nan 0.000 0.561 9 E N 4.151 124.085 120.200 -0.442 0.000 2.227 9 E HA 0.761 5.111 4.350 0.000 0.000 0.268 9 E C -1.295 175.095 176.600 -0.350 0.000 0.907 9 E CA -1.219 55.032 56.400 -0.248 0.000 0.786 9 E CB 1.770 31.402 29.700 -0.113 0.000 1.191 9 E HN 0.682 nan 8.360 nan 0.000 0.411 10 A N 1.656 124.436 122.820 -0.067 0.000 2.435 10 A HA 0.691 5.011 4.320 0.000 0.000 0.304 10 A C -1.089 176.538 177.584 0.071 0.000 1.064 10 A CA -0.578 51.471 52.037 0.021 0.000 0.727 10 A CB 1.442 20.530 19.000 0.147 0.000 1.284 10 A HN 0.311 nan 8.150 nan 0.000 0.415 11 V N 1.028 120.992 119.914 0.084 0.000 2.914 11 V HA 0.710 4.830 4.120 0.000 0.000 0.314 11 V C -1.224 174.977 176.094 0.178 0.000 1.084 11 V CA -0.490 61.877 62.300 0.112 0.000 0.963 11 V CB 1.907 33.761 31.823 0.052 0.000 1.025 11 V HN 0.892 nan 8.190 nan 0.000 0.432 12 F N 2.390 122.358 119.950 0.029 0.000 2.539 12 F HA 0.681 5.208 4.527 0.000 0.000 0.318 12 F C -0.330 175.455 175.800 -0.025 0.000 1.135 12 F CA -0.326 57.673 58.000 -0.001 0.000 0.915 12 F CB 1.716 40.717 39.000 0.000 0.000 1.176 12 F HN 0.591 nan 8.300 nan 0.000 0.440 13 E N 3.582 123.235 120.200 -0.912 0.000 2.238 13 E HA 0.592 4.942 4.350 0.000 0.000 0.267 13 E C -1.038 174.977 176.600 -0.974 0.000 0.887 13 E CA -0.988 54.989 56.400 -0.705 0.000 0.769 13 E CB 2.618 32.110 29.700 -0.347 0.000 1.187 13 E HN 0.647 nan 8.360 nan 0.000 0.416 14 T N 0.163 114.345 114.554 -0.620 0.000 2.665 14 T HA 0.438 4.789 4.350 0.000 0.000 0.303 14 T C -1.798 172.752 174.700 -0.251 0.000 1.334 14 T CA -0.479 61.361 62.100 -0.434 0.000 1.011 14 T CB 1.544 70.185 68.868 -0.379 0.000 1.573 14 T HN 0.153 nan 8.240 nan 0.000 0.492 15 V N 2.192 122.004 119.914 -0.169 0.000 2.487 15 V HA 0.496 4.616 4.120 0.000 0.000 0.298 15 V C 0.020 176.034 176.094 -0.133 0.000 1.028 15 V CA -0.812 61.402 62.300 -0.144 0.000 0.860 15 V CB 1.782 33.540 31.823 -0.107 0.000 0.991 15 V HN 0.802 nan 8.190 nan 0.000 0.427 16 V N 4.990 124.800 119.914 -0.172 0.000 2.493 16 V HA 0.205 4.325 4.120 0.000 0.000 0.292 16 V C 0.887 176.905 176.094 -0.127 0.000 1.016 16 V CA 0.399 62.600 62.300 -0.165 0.000 1.097 16 V CB 0.779 32.490 31.823 -0.186 0.000 0.947 16 V HN 1.084 nan 8.190 nan 0.000 0.479 17 T N 3.103 117.565 114.554 -0.154 0.000 2.952 17 T HA 0.473 4.823 4.350 0.000 0.000 0.286 17 T C -1.824 172.779 174.700 -0.161 0.000 1.024 17 T CA -2.129 59.887 62.100 -0.140 0.000 1.029 17 T CB 1.862 70.649 68.868 -0.135 0.000 1.094 17 T HN 0.347 nan 8.240 nan 0.000 0.515 18 P HA -0.031 nan 4.420 nan 0.000 0.217 18 P C 0.234 177.459 177.300 -0.125 0.000 1.148 18 P CA 1.055 64.099 63.100 -0.094 0.000 0.828 18 P CB 0.011 31.678 31.700 -0.054 0.000 0.783 22 V N 1.895 121.768 119.914 -0.068 0.000 2.409 22 V HA 0.429 4.550 4.120 0.000 0.000 0.270 22 V C 0.753 176.739 176.094 -0.180 0.000 1.019 22 V CA 0.319 62.553 62.300 -0.109 0.000 1.066 22 V CB -0.601 31.219 31.823 -0.005 0.000 1.021 22 V HN 0.890 nan 8.190 nan 0.000 0.476 23 R N 4.524 124.878 120.500 -0.242 0.000 2.510 23 R HA 0.527 4.868 4.340 0.000 0.000 0.287 23 R C -1.729 174.379 176.300 -0.321 0.000 1.084 23 R CA -0.525 55.451 56.100 -0.207 0.000 0.934 23 R CB 1.343 31.627 30.300 -0.026 0.000 1.201 23 R HN 0.480 nan 8.270 nan 0.000 0.431 24 F N 1.280 121.263 119.950 0.055 0.000 2.523 24 F HA 0.399 4.926 4.527 0.000 0.000 0.329 24 F C 0.485 176.274 175.800 -0.017 0.000 1.061 24 F CA -0.932 57.061 58.000 -0.013 0.000 0.967 24 F CB 1.305 40.287 39.000 -0.029 0.000 1.218 24 F HN 0.411 nan 8.300 nan 0.000 0.480 25 E N 0.631 120.945 120.200 0.190 0.000 2.383 25 E HA 0.211 4.561 4.350 0.000 0.000 0.264 25 E C 0.275 176.922 176.600 0.079 0.000 1.050 25 E CA 0.417 56.870 56.400 0.088 0.000 0.896 25 E CB 0.335 30.059 29.700 0.040 0.000 0.982 25 E HN 0.647 nan 8.360 nan 0.000 0.424 26 E N -0.134 120.095 120.200 0.049 0.000 4.540 26 E HA -0.345 4.005 4.350 0.000 0.000 0.175 26 E C 1.339 177.965 176.600 0.044 0.000 1.236 26 E CA 1.620 58.038 56.400 0.031 0.000 2.396 26 E CB -1.270 28.435 29.700 0.008 0.000 1.797 26 E HN 0.429 nan 8.360 nan 0.000 0.437 27 L N 0.899 122.169 121.223 0.078 0.000 2.179 27 L HA 0.126 4.466 4.340 0.000 0.000 0.208 27 L C 1.560 178.484 176.870 0.090 0.000 1.096 27 L CA 0.964 55.857 54.840 0.089 0.000 0.779 27 L CB -0.525 41.614 42.059 0.133 0.000 0.922 27 L HN 0.524 nan 8.230 nan 0.000 0.443 28 G N -0.271 108.592 108.800 0.104 0.000 2.632 28 G HA2 -0.200 3.760 3.960 0.000 0.000 0.224 28 G HA3 -0.200 3.760 3.960 0.000 0.000 0.224 28 G C -2.677 172.249 174.900 0.043 0.000 1.341 28 G CA -0.910 44.227 45.100 0.062 0.000 0.880 28 G HN 0.052 nan 8.290 nan 0.000 0.566 29 P HA 0.387 nan 4.420 nan 0.000 0.265 29 P C 0.619 177.892 177.300 -0.045 0.000 1.193 29 P CA 0.154 63.241 63.100 -0.021 0.000 0.765 29 P CB 1.191 32.884 31.700 -0.013 0.000 0.823 30 V N 2.161 122.016 119.914 -0.099 0.000 3.029 30 V HA 0.151 4.271 4.120 0.000 0.000 0.230 30 V C 0.249 176.086 176.094 -0.429 0.000 1.254 30 V CA 0.911 63.069 62.300 -0.237 0.000 1.276 30 V CB -0.241 31.476 31.823 -0.178 0.000 1.080 30 V HN 0.526 nan 8.190 nan 0.000 0.495 31 H N 1.283 120.359 119.070 0.009 0.000 2.759 31 H HA 0.340 4.897 4.556 0.000 0.000 0.354 31 H C -2.523 172.794 175.328 -0.018 0.000 1.074 31 H CA -1.902 54.146 56.048 -0.000 0.000 1.226 31 H CB 2.050 31.813 29.762 0.002 0.000 1.648 31 H HN 0.073 nan 8.280 nan 0.000 0.529 32 P HA 0.010 nan 4.420 nan 0.000 0.246 32 P C -0.209 177.111 177.300 0.033 0.000 1.686 32 P CA 0.056 63.182 63.100 0.045 0.000 0.867 32 P CB -0.126 31.594 31.700 0.033 0.000 1.733 33 V N -3.580 116.361 119.914 0.046 0.000 3.130 33 V HA 0.444 4.564 4.120 0.000 0.000 0.310 33 V C -0.491 175.651 176.094 0.080 0.000 1.158 33 V CA -1.837 60.492 62.300 0.047 0.000 1.029 33 V CB 1.509 33.344 31.823 0.020 0.000 1.057 33 V HN -0.075 nan 8.190 nan 0.000 0.436 34 Y N 2.621 122.899 120.300 -0.036 0.000 2.852 34 Y HA 0.370 4.920 4.550 0.000 0.000 0.343 34 Y C 0.722 176.639 175.900 0.029 0.000 1.280 34 Y CA 0.567 58.647 58.100 -0.034 0.000 1.604 34 Y CB -0.318 38.163 38.460 0.035 0.000 1.216 34 Y HN 1.138 nan 8.280 nan 0.000 0.541 35 A N 5.215 127.860 122.820 -0.293 0.000 2.371 35 A HA 0.226 4.546 4.320 0.000 0.000 0.257 35 A C 1.341 178.597 177.584 -0.546 0.000 1.089 35 A CA 0.174 51.950 52.037 -0.436 0.000 0.794 35 A CB 0.204 18.652 19.000 -0.920 0.000 1.029 35 A HN 0.908 nan 8.150 nan 0.000 0.488 36 T N 1.028 115.425 114.554 -0.262 0.000 2.746 36 T HA -0.199 4.151 4.350 0.000 0.000 0.267 36 T C 1.554 176.087 174.700 -0.278 0.000 1.039 36 T CA 2.625 64.571 62.100 -0.256 0.000 1.142 36 T CB -0.654 68.246 68.868 0.053 0.000 0.866 36 T HN 0.842 nan 8.240 nan 0.000 0.444 37 Y N -1.188 119.043 120.300 -0.116 0.000 2.352 37 Y HA 0.201 4.752 4.550 0.000 0.000 0.292 37 Y C 1.162 176.870 175.900 -0.319 0.000 1.136 37 Y CA -1.145 56.843 58.100 -0.186 0.000 1.227 37 Y CB -1.072 37.301 38.460 -0.144 0.000 0.991 37 Y HN 0.142 nan 8.280 nan 0.000 0.545 41 K N 0.656 120.932 120.400 -0.207 0.000 2.032 41 K HA -0.135 4.185 4.320 0.000 0.000 0.209 41 K C 0.963 177.520 176.600 -0.071 0.000 1.048 41 K CA 1.707 57.869 56.287 -0.209 0.000 0.927 41 K CB -0.198 32.072 32.500 -0.385 0.000 0.712 41 K HN 0.689 nan 8.250 nan 0.000 0.441 45 L N 2.118 123.313 121.223 -0.046 0.000 2.017 45 L HA 0.068 4.409 4.340 0.000 0.000 0.208 45 L C 2.210 179.067 176.870 -0.021 0.000 1.073 45 L CA 2.710 57.488 54.840 -0.104 0.000 0.745 45 L CB -0.781 41.073 42.059 -0.342 0.000 0.894 45 L HN 0.184 nan 8.230 nan 0.000 0.432 46 A N -0.509 122.339 122.820 0.047 0.000 1.902 46 A HA -0.053 4.267 4.320 0.000 0.000 0.217 46 A C 2.345 180.000 177.584 0.119 0.000 1.181 46 A CA 1.525 53.639 52.037 0.129 0.000 0.623 46 A CB -1.556 17.549 19.000 0.174 0.000 0.818 46 A HN 0.545 nan 8.150 nan 0.000 0.443 47 G N -0.698 108.160 108.800 0.095 0.000 2.422 47 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 47 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 47 G C 1.731 176.691 174.900 0.100 0.000 1.146 47 G CA 1.018 46.179 45.100 0.102 0.000 0.769 47 G HN 0.562 nan 8.290 nan 0.000 0.547 48 R N 0.585 121.127 120.500 0.071 0.000 2.115 48 R HA 0.015 4.355 4.340 0.000 0.000 0.230 48 R C 2.273 178.632 176.300 0.098 0.000 1.111 48 R CA 1.169 57.309 56.100 0.066 0.000 0.976 48 R CB -0.175 30.145 30.300 0.034 0.000 0.870 48 R HN 0.256 nan 8.270 nan 0.000 0.445 49 K N 0.096 120.566 120.400 0.115 0.000 2.442 49 K HA -0.071 4.249 4.320 0.000 0.000 0.198 49 K C 1.799 178.542 176.600 0.238 0.000 1.042 49 K CA 0.832 57.209 56.287 0.150 0.000 0.958 49 K CB 0.063 32.652 32.500 0.149 0.000 0.766 49 K HN 0.300 nan 8.250 nan 0.000 0.474 50 I N 1.051 121.775 120.570 0.258 0.000 2.333 50 I HA -0.197 3.973 4.170 0.000 0.000 0.246 50 I C 2.276 178.575 176.117 0.303 0.000 1.106 50 I CA 1.016 62.548 61.300 0.387 0.000 1.411 50 I CB -0.124 38.062 38.000 0.310 0.000 1.082 50 I HN 0.167 nan 8.210 nan 0.000 0.420 51 I N -1.503 119.180 120.570 0.188 0.000 2.852 51 I HA -0.098 4.072 4.170 0.000 0.000 0.264 51 I C 2.213 178.432 176.117 0.170 0.000 1.179 51 I CA 0.868 62.267 61.300 0.165 0.000 1.480 51 I CB -0.298 37.745 38.000 0.072 0.000 1.111 51 I HN 0.064 nan 8.210 nan 0.000 0.441 52 L N 1.504 122.796 121.223 0.115 0.000 2.013 52 L HA -0.131 4.209 4.340 0.000 0.000 0.212 52 L C -0.084 176.770 176.870 -0.027 0.000 1.073 52 L CA 1.820 56.689 54.840 0.049 0.000 0.753 52 L CB -2.139 39.948 42.059 0.046 0.000 0.890 52 L HN 0.290 nan 8.230 nan 0.000 0.432 53 P HA -0.102 nan 4.420 nan 0.000 0.230 53 P C 0.877 177.773 177.300 -0.674 0.000 1.158 53 P CA 1.251 64.097 63.100 -0.424 0.000 0.769 53 P CB 0.058 31.400 31.700 -0.597 0.000 0.807 54 F N -2.223 117.661 119.950 -0.110 0.000 2.724 54 F HA 0.210 4.737 4.527 0.000 0.000 0.306 54 F C 1.029 176.783 175.800 -0.077 0.000 1.100 54 F CA -0.384 57.546 58.000 -0.117 0.000 1.255 54 F CB -0.293 38.601 39.000 -0.178 0.000 1.072 54 F HN -0.295 nan 8.300 nan 0.000 0.589 55 L N 1.857 123.125 121.223 0.074 0.000 2.499 55 L HA 0.068 4.408 4.340 0.000 0.000 0.273 55 L C 0.315 177.194 176.870 0.014 0.000 1.195 55 L CA 0.318 55.182 54.840 0.040 0.000 0.882 55 L CB 0.286 42.361 42.059 0.026 0.000 1.133 55 L HN 0.142 nan 8.230 nan 0.000 0.483 56 E N 2.358 122.567 120.200 0.014 0.000 2.283 56 E HA 0.143 4.493 4.350 0.000 0.000 0.267 56 E C -0.363 176.236 176.600 -0.000 0.000 1.045 56 E CA -0.793 55.610 56.400 0.004 0.000 0.884 56 E CB 1.066 30.771 29.700 0.008 0.000 1.106 56 E HN 0.460 nan 8.360 nan 0.000 0.408 57 E N 0.238 120.435 120.200 -0.004 0.000 2.708 57 E HA -0.158 4.193 4.350 0.000 0.000 0.260 57 E C 0.632 177.229 176.600 -0.004 0.000 0.937 57 E CA 1.163 57.560 56.400 -0.004 0.000 0.953 57 E CB -0.017 29.680 29.700 -0.005 0.000 0.915 57 E HN 0.760 nan 8.360 nan 0.000 0.487 58 G N 3.510 112.307 108.800 -0.004 0.000 2.225 58 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 58 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 58 G C 0.010 174.904 174.900 -0.009 0.000 0.988 58 G CA 0.405 45.501 45.100 -0.007 0.000 0.625 58 G HN 0.601 nan 8.290 nan 0.000 0.527 59 E N 0.275 120.472 120.200 -0.006 0.000 2.283 59 E HA 0.621 4.971 4.350 0.000 0.000 0.267 59 E C -0.082 176.515 176.600 -0.005 0.000 1.045 59 E CA -0.380 56.016 56.400 -0.007 0.000 0.884 59 E CB 1.360 31.060 29.700 -0.000 0.000 1.106 59 E HN 0.249 nan 8.360 nan 0.000 0.408 60 E N -0.230 119.965 120.200 -0.009 0.000 2.408 60 E HA 0.539 4.889 4.350 0.000 0.000 0.275 60 E C -1.521 175.076 176.600 -0.004 0.000 0.935 60 E CA -0.744 55.653 56.400 -0.005 0.000 0.775 60 E CB 1.884 31.575 29.700 -0.015 0.000 1.277 60 E HN 0.490 nan 8.360 nan 0.000 0.455 61 G N 1.888 110.692 108.800 0.007 0.000 2.513 61 G HA2 0.655 4.615 3.960 0.000 0.000 0.317 61 G HA3 0.655 4.615 3.960 0.000 0.000 0.317 61 G C -0.793 174.115 174.900 0.014 0.000 1.277 61 G CA -0.772 44.332 45.100 0.007 0.000 0.955 61 G HN 0.601 nan 8.290 nan 0.000 0.484 62 I N -0.056 120.519 120.570 0.009 0.000 2.608 62 I HA 0.789 4.959 4.170 0.000 0.000 0.295 62 I C 0.448 176.574 176.117 0.015 0.000 1.049 62 I CA -1.304 60.012 61.300 0.026 0.000 1.063 62 I CB 2.404 40.423 38.000 0.032 0.000 1.248 62 I HN 0.575 nan 8.210 nan 0.000 0.424 63 G N 2.221 111.032 108.800 0.018 0.000 2.378 63 G HA2 0.314 4.274 3.960 0.000 0.000 0.255 63 G HA3 0.314 4.274 3.960 0.000 0.000 0.255 63 G C 0.318 175.224 174.900 0.010 0.000 1.270 63 G CA 0.101 45.204 45.100 0.005 0.000 0.876 63 G HN 0.820 nan 8.290 nan 0.000 0.521 64 S N 1.602 117.311 115.700 0.015 0.000 2.613 64 S HA 0.259 4.729 4.470 0.000 0.000 0.235 64 S C -0.196 174.469 174.600 0.109 0.000 1.073 64 S CA -0.091 58.131 58.200 0.036 0.000 0.899 64 S CB 0.138 63.342 63.200 0.005 0.000 0.818 64 S HN 0.666 nan 8.310 nan 0.000 0.484 65 Y N 1.509 121.774 120.300 -0.059 0.000 2.513 65 Y HA 0.557 5.107 4.550 0.000 0.000 0.340 65 Y C -1.473 174.406 175.900 -0.036 0.000 1.055 65 Y CA -0.937 57.135 58.100 -0.046 0.000 1.020 65 Y CB 1.943 40.372 38.460 -0.053 0.000 1.301 65 Y HN 0.131 nan 8.280 nan 0.000 0.453 66 V N 2.052 121.502 119.914 -0.773 0.000 2.971 66 V HA 0.793 4.913 4.120 0.000 0.000 0.309 66 V C -1.490 174.138 176.094 -0.777 0.000 1.130 66 V CA -0.756 61.215 62.300 -0.549 0.000 0.964 66 V CB 1.837 33.494 31.823 -0.277 0.000 1.029 66 V HN 0.912 nan 8.190 nan 0.000 0.427 67 E N 2.341 122.300 120.200 -0.402 0.000 2.321 67 E HA 0.814 5.164 4.350 0.000 0.000 0.278 67 E C -1.296 175.246 176.600 -0.096 0.000 0.902 67 E CA -0.548 55.713 56.400 -0.231 0.000 0.758 67 E CB 2.282 31.950 29.700 -0.055 0.000 1.213 67 E HN 1.649 nan 8.360 nan 0.000 0.426 68 A N 4.124 126.902 122.820 -0.070 0.000 2.488 68 A HA 0.570 4.891 4.320 0.000 0.000 0.295 68 A C -1.384 176.187 177.584 -0.022 0.000 1.045 68 A CA -0.696 51.309 52.037 -0.053 0.000 0.703 68 A CB 1.607 20.549 19.000 -0.096 0.000 1.271 68 A HN 0.597 nan 8.150 nan 0.000 0.400 69 R N 1.795 122.294 120.500 -0.001 0.000 2.343 69 R HA 0.435 4.775 4.340 0.000 0.000 0.320 69 R C -1.017 175.324 176.300 0.069 0.000 0.956 69 R CA -0.386 55.736 56.100 0.037 0.000 0.836 69 R CB 0.655 30.977 30.300 0.037 0.000 1.151 69 R HN 0.934 nan 8.270 nan 0.000 0.450 70 H N 5.184 124.253 119.070 -0.002 0.000 2.846 70 H HA 0.143 4.699 4.556 0.000 0.000 0.278 70 H C 0.703 176.030 175.328 -0.002 0.000 1.117 70 H CA -0.355 55.691 56.048 -0.003 0.000 1.406 70 H CB 0.840 30.599 29.762 -0.006 0.000 1.445 70 H HN 0.587 nan 8.280 nan 0.000 0.469 71 L N 3.555 124.889 121.223 0.186 0.000 2.253 71 L HA 0.318 4.658 4.340 0.000 0.000 0.205 71 L C 0.864 177.756 176.870 0.037 0.000 1.078 71 L CA 0.376 55.262 54.840 0.077 0.000 0.805 71 L CB 0.216 42.307 42.059 0.054 0.000 0.963 71 L HN 0.492 nan 8.230 nan 0.000 0.459 72 A N -1.177 121.684 122.820 0.068 0.000 2.564 72 A HA 0.739 5.059 4.320 0.000 0.000 0.288 72 A C -0.751 176.834 177.584 0.003 0.000 1.164 72 A CA -0.417 51.627 52.037 0.013 0.000 0.712 72 A CB 1.409 20.431 19.000 0.037 0.000 1.303 72 A HN -0.058 nan 8.150 nan 0.000 0.418 73 S N -0.802 114.884 115.700 -0.024 0.000 2.690 73 S HA 0.806 5.276 4.470 0.000 0.000 0.291 73 S C -0.185 174.453 174.600 0.064 0.000 1.138 73 S CA 0.059 58.258 58.200 -0.003 0.000 1.013 73 S CB 1.644 64.807 63.200 -0.062 0.000 1.053 73 S HN 1.696 nan 8.310 nan 0.000 0.539 74 A N 1.762 124.641 122.820 0.099 0.000 2.353 74 A HA 0.681 5.001 4.320 0.000 0.000 0.299 74 A C -0.840 176.754 177.584 0.016 0.000 1.089 74 A CA -0.646 51.408 52.037 0.029 0.000 0.736 74 A CB 0.461 19.428 19.000 -0.054 0.000 1.195 74 A HN 0.720 nan 8.150 nan 0.000 0.447 75 L N 2.455 123.667 121.223 -0.019 0.000 2.399 75 L HA 0.392 4.732 4.340 0.000 0.000 0.266 75 L C -2.094 174.750 176.870 -0.044 0.000 1.114 75 L CA -2.061 52.767 54.840 -0.021 0.000 0.804 75 L CB 0.959 43.005 42.059 -0.021 0.000 1.146 75 L HN 0.423 nan 8.230 nan 0.000 0.451 76 P HA 0.149 nan 4.420 nan 0.000 0.264 76 P C 0.119 177.383 177.300 -0.059 0.000 1.183 76 P CA 0.664 63.729 63.100 -0.058 0.000 0.763 76 P CB 0.516 32.187 31.700 -0.048 0.000 0.807 80 V N 1.811 121.618 119.914 -0.178 0.000 2.789 80 V HA 0.575 4.695 4.120 0.000 0.000 0.311 80 V C -0.754 175.275 176.094 -0.108 0.000 1.073 80 V CA -0.785 61.422 62.300 -0.155 0.000 0.921 80 V CB 2.314 33.952 31.823 -0.308 0.000 1.009 80 V HN 0.632 nan 8.190 nan 0.000 0.426 81 R N 3.043 123.548 120.500 0.009 0.000 2.513 81 R HA 0.781 5.121 4.340 0.000 0.000 0.301 81 R C -1.985 174.412 176.300 0.161 0.000 0.968 81 R CA -0.373 55.755 56.100 0.047 0.000 0.872 81 R CB 2.008 32.346 30.300 0.062 0.000 1.177 81 R HN 0.516 nan 8.270 nan 0.000 0.444 82 V N 5.253 125.264 119.914 0.162 0.000 2.384 82 V HA 0.393 4.513 4.120 0.000 0.000 0.287 82 V C -0.446 175.763 176.094 0.191 0.000 1.020 82 V CA -0.743 61.680 62.300 0.204 0.000 0.850 82 V CB 1.720 33.717 31.823 0.289 0.000 0.987 82 V HN 0.512 nan 8.190 nan 0.000 0.436 83 V N 4.317 124.339 119.914 0.180 0.000 2.384 83 V HA 0.777 4.897 4.120 0.000 0.000 0.287 83 V C 0.374 176.547 176.094 0.131 0.000 1.020 83 V CA -0.474 61.922 62.300 0.159 0.000 0.850 83 V CB 1.562 33.503 31.823 0.197 0.000 0.987 83 V HN 0.972 nan 8.190 nan 0.000 0.436 84 A N 5.382 128.275 122.820 0.122 0.000 2.317 84 A HA 0.896 5.217 4.320 0.000 0.000 0.327 84 A C -0.211 177.445 177.584 0.121 0.000 1.178 84 A CA -0.741 51.370 52.037 0.123 0.000 0.817 84 A CB 1.020 20.102 19.000 0.136 0.000 1.189 84 A HN 0.850 nan 8.150 nan 0.000 0.489 85 R N 1.669 122.247 120.500 0.131 0.000 2.532 85 R HA 0.271 4.611 4.340 0.000 0.000 0.297 85 R C -0.793 175.618 176.300 0.186 0.000 0.984 85 R CA -0.517 55.666 56.100 0.139 0.000 0.884 85 R CB 0.887 31.244 30.300 0.095 0.000 1.182 85 R HN 1.009 nan 8.270 nan 0.000 0.442 86 H N 3.862 123.013 119.070 0.135 0.000 2.975 86 H HA -0.038 4.518 4.556 0.000 0.000 0.303 86 H C 0.068 175.448 175.328 0.088 0.000 1.023 86 H CA 0.726 56.845 56.048 0.118 0.000 1.473 86 H CB 1.165 30.993 29.762 0.110 0.000 1.498 86 H HN 0.846 nan 8.280 nan 0.000 0.549 87 E N 4.599 124.656 120.200 -0.239 0.000 2.079 87 E HA 0.014 4.364 4.350 0.000 0.000 0.191 87 E C -0.337 175.964 176.600 -0.500 0.000 0.961 87 E CA 0.396 56.642 56.400 -0.257 0.000 0.823 87 E CB 0.401 30.062 29.700 -0.065 0.000 0.789 87 E HN 0.762 nan 8.360 nan 0.000 0.459 88 K N -1.176 118.937 120.400 -0.478 0.000 2.642 88 K HA 0.332 4.652 4.320 0.000 0.000 0.290 88 K C -1.617 175.097 176.600 0.190 0.000 1.006 88 K CA -0.848 55.269 56.287 -0.284 0.000 0.869 88 K CB 1.702 34.081 32.500 -0.202 0.000 1.499 88 K HN -0.156 nan 8.250 nan 0.000 0.403 89 T N 1.463 116.172 114.554 0.258 0.000 2.840 89 T HA 0.312 4.662 4.350 0.000 0.000 0.287 89 T C -1.398 173.401 174.700 0.165 0.000 0.991 89 T CA -0.669 61.601 62.100 0.283 0.000 0.964 89 T CB 1.129 70.120 68.868 0.205 0.000 0.954 89 T HN 0.491 nan 8.240 nan 0.000 0.438 90 E N 2.318 122.647 120.200 0.214 0.000 2.182 90 E HA 0.534 4.884 4.350 0.000 0.000 0.258 90 E C 0.843 177.513 176.600 0.115 0.000 0.879 90 E CA -0.733 55.748 56.400 0.134 0.000 0.754 90 E CB 1.821 31.598 29.700 0.128 0.000 1.162 90 E HN 0.874 nan 8.360 nan 0.000 0.419 91 G N 4.640 113.479 108.800 0.064 0.000 2.565 91 G HA2 -0.388 3.572 3.960 0.000 0.000 0.295 91 G HA3 -0.388 3.572 3.960 0.000 0.000 0.295 91 G C 0.481 175.405 174.900 0.039 0.000 1.165 91 G CA 0.521 45.647 45.100 0.043 0.000 0.977 91 G HN 0.685 nan 8.290 nan 0.000 0.546 92 N N 0.947 119.665 118.700 0.029 0.000 2.273 92 N HA 0.135 4.875 4.740 0.000 0.000 0.231 92 N C 0.559 176.073 175.510 0.007 0.000 1.134 92 N CA 0.388 53.445 53.050 0.013 0.000 0.856 92 N CB 0.434 38.920 38.487 -0.000 0.000 1.068 92 N HN 0.805 nan 8.380 nan 0.000 0.510 93 R N 0.589 121.107 120.500 0.030 0.000 2.343 93 R HA 0.449 4.789 4.340 0.000 0.000 0.320 93 R C -1.387 174.925 176.300 0.021 0.000 0.956 93 R CA -0.498 55.586 56.100 -0.027 0.000 0.836 93 R CB 1.307 31.573 30.300 -0.058 0.000 1.151 93 R HN -0.121 nan 8.270 nan 0.000 0.450 94 V N 5.911 125.799 119.914 -0.042 0.000 2.370 94 V HA 0.305 4.425 4.120 0.000 0.000 0.279 94 V C -0.897 175.204 176.094 0.012 0.000 1.029 94 V CA -0.558 61.789 62.300 0.079 0.000 0.870 94 V CB 1.004 32.856 31.823 0.049 0.000 0.984 94 V HN 0.632 nan 8.190 nan 0.000 0.451 95 Y N 3.070 123.444 120.300 0.122 0.000 2.330 95 Y HA 0.736 5.286 4.550 0.000 0.000 0.336 95 Y C 0.438 176.404 175.900 0.111 0.000 1.036 95 Y CA -0.494 57.658 58.100 0.087 0.000 1.125 95 Y CB 1.757 40.233 38.460 0.026 0.000 1.194 95 Y HN 0.710 nan 8.280 nan 0.000 0.469 96 A N 4.051 127.007 122.820 0.228 0.000 2.435 96 A HA 0.845 5.165 4.320 0.000 0.000 0.304 96 A C -0.842 176.831 177.584 0.149 0.000 1.064 96 A CA -1.109 51.039 52.037 0.186 0.000 0.727 96 A CB 1.378 20.484 19.000 0.177 0.000 1.284 96 A HN 0.611 nan 8.150 nan 0.000 0.415 97 R N 0.313 120.886 120.500 0.121 0.000 2.486 97 R HA 0.636 4.976 4.340 0.000 0.000 0.286 97 R C -0.536 175.819 176.300 0.091 0.000 0.999 97 R CA -0.430 55.728 56.100 0.097 0.000 0.993 97 R CB 1.425 31.770 30.300 0.076 0.000 1.084 97 R HN 1.011 nan 8.270 nan 0.000 0.487 98 V N -1.552 118.405 119.914 0.072 0.000 2.841 98 V HA 0.698 4.818 4.120 0.000 0.000 0.310 98 V C -0.616 175.493 176.094 0.025 0.000 1.090 98 V CA -0.942 61.395 62.300 0.062 0.000 0.930 98 V CB 2.389 34.248 31.823 0.061 0.000 1.014 98 V HN 0.856 nan 8.190 nan 0.000 0.425 99 E N 3.143 123.347 120.200 0.008 0.000 2.331 99 E HA 0.861 5.211 4.350 0.000 0.000 0.275 99 E C -0.882 175.599 176.600 -0.199 0.000 0.895 99 E CA -1.065 55.263 56.400 -0.120 0.000 0.753 99 E CB 2.552 32.189 29.700 -0.105 0.000 1.216 99 E HN 1.270 nan 8.360 nan 0.000 0.434 100 A N 2.238 124.836 122.820 -0.371 0.000 2.401 100 A HA 0.724 5.044 4.320 0.000 0.000 0.310 100 A C -1.806 175.473 177.584 -0.508 0.000 1.075 100 A CA -0.654 51.231 52.037 -0.253 0.000 0.746 100 A CB 0.888 19.887 19.000 -0.002 0.000 1.277 100 A HN 0.557 nan 8.150 nan 0.000 0.425 101 Y N 0.954 121.283 120.300 0.049 0.000 2.545 101 Y HA 0.500 5.050 4.550 0.000 0.000 0.348 101 Y C 0.401 176.297 175.900 -0.006 0.000 1.002 101 Y CA -1.098 57.017 58.100 0.025 0.000 1.039 101 Y CB 1.768 40.234 38.460 0.009 0.000 1.271 101 Y HN 0.877 nan 8.280 nan 0.000 0.467 102 N N -0.397 118.386 118.700 0.138 0.000 2.491 102 N HA 0.144 4.884 4.740 0.000 0.000 0.279 102 N C 0.681 176.211 175.510 0.033 0.000 1.236 102 N CA -0.652 52.422 53.050 0.039 0.000 0.982 102 N CB 0.465 38.963 38.487 0.019 0.000 1.194 102 N HN 0.826 nan 8.380 nan 0.000 0.582 103 E N -0.666 119.526 120.200 -0.015 0.000 2.171 103 E HA -0.138 4.212 4.350 0.000 0.000 0.197 103 E C 1.117 177.711 176.600 -0.012 0.000 0.997 103 E CA 1.100 57.485 56.400 -0.024 0.000 0.810 103 E CB -0.165 29.510 29.700 -0.041 0.000 0.738 103 E HN 0.599 nan 8.360 nan 0.000 0.467 104 L N -1.033 120.192 121.223 0.002 0.000 2.552 104 L HA 0.125 4.465 4.340 0.000 0.000 0.227 104 L C 1.621 178.502 176.870 0.017 0.000 1.146 104 L CA 0.507 55.350 54.840 0.005 0.000 0.858 104 L CB 0.027 42.091 42.059 0.008 0.000 0.969 104 L HN 0.444 nan 8.230 nan 0.000 0.451 105 G N -0.584 108.240 108.800 0.039 0.000 2.175 105 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 105 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 105 G C -0.087 174.902 174.900 0.148 0.000 0.982 105 G CA -0.175 44.958 45.100 0.054 0.000 0.641 105 G HN 0.338 nan 8.290 nan 0.000 0.527 106 D N 0.218 120.695 120.400 0.129 0.000 2.414 106 D HA 0.336 4.976 4.640 0.000 0.000 0.242 106 D C 0.651 177.060 176.300 0.182 0.000 1.129 106 D CA -0.216 53.862 54.000 0.130 0.000 0.885 106 D CB 1.494 42.339 40.800 0.075 0.000 1.198 106 D HN 0.256 nan 8.370 nan 0.000 0.437 107 L N 3.094 124.399 121.223 0.137 0.000 2.342 107 L HA 0.140 4.481 4.340 0.000 0.000 0.285 107 L C 1.032 177.891 176.870 -0.018 0.000 1.095 107 L CA 0.095 54.926 54.840 -0.014 0.000 0.843 107 L CB -0.076 41.981 42.059 -0.004 0.000 1.201 107 L HN 0.425 nan 8.230 nan 0.000 0.445 108 I N 1.630 122.181 120.570 -0.031 0.000 3.427 108 I HA 0.523 4.693 4.170 0.000 0.000 0.288 108 I C 0.778 176.966 176.117 0.118 0.000 1.249 108 I CA 0.305 61.660 61.300 0.091 0.000 1.421 108 I CB -0.102 37.999 38.000 0.168 0.000 1.086 108 I HN 0.618 nan 8.210 nan 0.000 0.448 109 G N 1.161 109.948 108.800 -0.023 0.000 2.667 109 G HA2 0.534 4.494 3.960 0.000 0.000 0.294 109 G HA3 0.534 4.494 3.960 0.000 0.000 0.294 109 G C -1.414 173.437 174.900 -0.082 0.000 1.467 109 G CA -0.113 44.967 45.100 -0.033 0.000 0.852 109 G HN 0.313 nan 8.290 nan 0.000 0.521 110 V N -1.065 118.823 119.914 -0.043 0.000 2.925 110 V HA 1.079 5.199 4.120 0.000 0.000 0.311 110 V C 0.261 176.351 176.094 -0.008 0.000 1.104 110 V CA 0.155 62.437 62.300 -0.031 0.000 0.954 110 V CB 1.418 33.234 31.823 -0.013 0.000 1.022 110 V HN 2.121 nan 8.190 nan 0.000 0.427 111 G N 3.048 111.853 108.800 0.009 0.000 2.570 111 G HA2 0.783 4.743 3.960 0.000 0.000 0.310 111 G HA3 0.783 4.743 3.960 0.000 0.000 0.310 111 G C -1.580 173.356 174.900 0.059 0.000 1.266 111 G CA -1.063 44.051 45.100 0.024 0.000 0.825 111 G HN 0.880 nan 8.290 nan 0.000 0.483 112 R N -1.088 119.460 120.500 0.080 0.000 2.710 112 R HA 0.709 5.049 4.340 0.000 0.000 0.270 112 R C -1.148 175.234 176.300 0.136 0.000 1.021 112 R CA -0.645 55.537 56.100 0.137 0.000 0.889 112 R CB 2.215 32.643 30.300 0.213 0.000 1.243 112 R HN 0.932 nan 8.270 nan 0.000 0.464 113 T N -1.857 112.789 114.554 0.152 0.000 2.864 113 T HA 0.562 4.912 4.350 0.000 0.000 0.299 113 T C -0.881 173.886 174.700 0.112 0.000 1.166 113 T CA -0.964 61.210 62.100 0.123 0.000 1.007 113 T CB 2.490 71.389 68.868 0.052 0.000 1.219 113 T HN 0.523 nan 8.240 nan 0.000 0.506 114 E N 0.614 120.855 120.200 0.069 0.000 2.256 114 E HA 0.437 4.787 4.350 0.000 0.000 0.268 114 E C -1.122 175.437 176.600 -0.069 0.000 0.877 114 E CA -0.759 55.573 56.400 -0.114 0.000 0.757 114 E CB 2.528 32.107 29.700 -0.202 0.000 1.183 114 E HN 0.595 nan 8.360 nan 0.000 0.418 115 Q N 1.140 120.882 119.800 -0.097 0.000 2.375 115 Q HA 0.553 4.894 4.340 0.000 0.000 0.271 115 Q C -1.135 174.827 176.000 -0.063 0.000 1.074 115 Q CA -0.935 54.840 55.803 -0.047 0.000 0.808 115 Q CB 3.030 31.761 28.738 -0.012 0.000 1.327 115 Q HN 0.227 nan 8.270 nan 0.000 0.441 116 V N 3.018 122.909 119.914 -0.040 0.000 2.435 116 V HA 0.382 4.502 4.120 0.000 0.000 0.290 116 V C -0.437 175.643 176.094 -0.024 0.000 1.030 116 V CA -0.761 61.517 62.300 -0.037 0.000 0.881 116 V CB 1.496 33.299 31.823 -0.034 0.000 0.983 116 V HN 0.634 nan 8.190 nan 0.000 0.445 117 I N 6.369 126.927 120.570 -0.020 0.000 2.315 117 I HA 0.543 4.713 4.170 0.000 0.000 0.291 117 I C -0.148 175.956 176.117 -0.022 0.000 1.006 117 I CA -0.080 61.211 61.300 -0.016 0.000 1.265 117 I CB 0.915 38.910 38.000 -0.009 0.000 1.387 117 I HN 0.427 nan 8.210 nan 0.000 0.475 118 L N 6.983 128.189 121.223 -0.029 0.000 2.469 118 L HA 0.504 4.844 4.340 0.000 0.000 0.256 118 L C -2.620 174.226 176.870 -0.040 0.000 1.006 118 L CA -1.907 52.910 54.840 -0.039 0.000 0.832 118 L CB 2.888 44.912 42.059 -0.059 0.000 1.421 118 L HN 0.253 nan 8.230 nan 0.000 0.410 119 P HA 0.120 nan 4.420 nan 0.000 0.268 119 P C -0.142 177.126 177.300 -0.053 0.000 1.205 119 P CA -0.174 62.903 63.100 -0.038 0.000 0.771 119 P CB 0.626 32.306 31.700 -0.034 0.000 0.858 120 K N 2.420 122.795 120.400 -0.041 0.000 2.152 120 K HA -0.197 4.123 4.320 0.000 0.000 0.206 120 K C 1.849 178.411 176.600 -0.064 0.000 1.048 120 K CA 1.828 58.086 56.287 -0.048 0.000 0.933 120 K CB -0.475 32.011 32.500 -0.022 0.000 0.721 120 K HN 0.475 nan 8.250 nan 0.000 0.447 121 A N 1.726 124.516 122.820 -0.050 0.000 1.933 121 A HA -0.213 4.107 4.320 0.000 0.000 0.218 121 A C 2.055 179.593 177.584 -0.076 0.000 1.175 121 A CA 1.752 53.760 52.037 -0.049 0.000 0.628 121 A CB -0.292 18.689 19.000 -0.033 0.000 0.814 121 A HN 0.118 nan 8.150 nan 0.000 0.444 122 K N -0.031 120.317 120.400 -0.086 0.000 2.057 122 K HA -0.041 4.279 4.320 0.000 0.000 0.206 122 K C 1.655 178.143 176.600 -0.186 0.000 1.050 122 K CA 1.806 58.029 56.287 -0.106 0.000 0.935 122 K CB -0.698 31.750 32.500 -0.087 0.000 0.715 122 K HN 0.182 nan 8.250 nan 0.000 0.439 123 V N 1.616 121.388 119.914 -0.238 0.000 2.295 123 V HA -0.239 3.881 4.120 0.000 0.000 0.246 123 V C 2.049 177.769 176.094 -0.622 0.000 1.049 123 V CA 2.243 64.265 62.300 -0.464 0.000 1.024 123 V CB -0.530 31.066 31.823 -0.378 0.000 0.648 123 V HN 0.416 nan 8.190 nan 0.000 0.447 124 E N 0.535 120.554 120.200 -0.302 0.000 2.110 124 E HA -0.193 4.157 4.350 0.000 0.000 0.193 124 E C 2.308 178.849 176.600 -0.097 0.000 0.988 124 E CA 1.294 57.608 56.400 -0.142 0.000 0.804 124 E CB -0.355 29.325 29.700 -0.033 0.000 0.745 124 E HN 0.609 nan 8.360 nan 0.000 0.458 125 A N 1.306 124.060 122.820 -0.111 0.000 1.930 125 A HA -0.134 4.186 4.320 0.000 0.000 0.217 125 A C 2.202 179.753 177.584 -0.055 0.000 1.175 125 A CA 0.935 52.938 52.037 -0.058 0.000 0.627 125 A CB -0.540 18.427 19.000 -0.055 0.000 0.815 125 A HN 0.116 nan 8.150 nan 0.000 0.443 126 L N -1.663 119.472 121.223 -0.146 0.000 2.017 126 L HA -0.154 4.186 4.340 0.000 0.000 0.208 126 L C 2.422 179.334 176.870 0.070 0.000 1.073 126 L CA 1.155 55.936 54.840 -0.097 0.000 0.745 126 L CB -0.576 41.355 42.059 -0.213 0.000 0.894 126 L HN 0.347 nan 8.230 nan 0.000 0.432 127 F N -0.136 119.817 119.950 0.005 0.000 2.234 127 F HA -0.118 4.409 4.527 0.000 0.000 0.299 127 F C 2.723 178.538 175.800 0.025 0.000 1.087 127 F CA 0.916 58.922 58.000 0.009 0.000 1.340 127 F CB -0.937 38.067 39.000 0.008 0.000 1.031 127 F HN 0.017 nan 8.300 nan 0.000 0.500 128 R N 0.399 121.018 120.500 0.197 0.000 2.075 128 R HA -0.175 4.165 4.340 0.000 0.000 0.232 128 R C 2.438 178.802 176.300 0.107 0.000 1.126 128 R CA 1.271 57.448 56.100 0.129 0.000 0.963 128 R CB -0.136 30.211 30.300 0.079 0.000 0.858 128 R HN 0.018 nan 8.270 nan 0.000 0.435 129 R N 0.940 121.492 120.500 0.086 0.000 2.081 129 R HA -0.134 4.206 4.340 0.000 0.000 0.235 129 R C 2.090 178.445 176.300 0.090 0.000 1.131 129 R CA 1.453 57.595 56.100 0.071 0.000 0.960 129 R CB -0.952 29.376 30.300 0.047 0.000 0.856 129 R HN 0.320 nan 8.270 nan 0.000 0.436 130 L N 0.827 122.116 121.223 0.111 0.000 2.046 130 L HA -0.055 4.285 4.340 0.000 0.000 0.208 130 L C 2.137 179.093 176.870 0.143 0.000 1.077 130 L CA 2.028 56.930 54.840 0.103 0.000 0.747 130 L CB -0.612 41.504 42.059 0.095 0.000 0.896 130 L HN 0.253 nan 8.230 nan 0.000 0.432 131 K N -0.577 119.926 120.400 0.171 0.000 2.097 131 K HA -0.167 4.153 4.320 0.000 0.000 0.205 131 K C 1.913 178.635 176.600 0.203 0.000 1.050 131 K CA 1.568 57.999 56.287 0.240 0.000 0.938 131 K CB -0.035 32.584 32.500 0.198 0.000 0.718 131 K HN 0.497 nan 8.250 nan 0.000 0.442 132 E N -0.060 120.220 120.200 0.134 0.000 2.106 132 E HA -0.165 4.185 4.350 0.000 0.000 0.192 132 E C 2.082 178.746 176.600 0.105 0.000 0.984 132 E CA 0.932 57.389 56.400 0.094 0.000 0.806 132 E CB 0.058 29.798 29.700 0.067 0.000 0.750 132 E HN 0.250 nan 8.360 nan 0.000 0.458 133 R N -0.158 120.417 120.500 0.125 0.000 2.092 133 R HA -0.133 4.207 4.340 0.000 0.000 0.231 133 R C 2.047 178.465 176.300 0.198 0.000 1.119 133 R CA 1.174 57.348 56.100 0.123 0.000 0.970 133 R CB -0.260 30.098 30.300 0.097 0.000 0.864 133 R HN 0.276 nan 8.270 nan 0.000 0.440 134 W N 2.495 123.799 121.300 0.006 0.000 2.379 134 W HA -0.120 4.540 4.660 0.000 0.000 0.307 134 W C 1.434 177.954 176.519 0.001 0.000 1.200 134 W CA 1.210 58.555 57.345 0.001 0.000 1.297 134 W CB -0.336 29.123 29.460 -0.002 0.000 1.140 134 W HN 0.055 nan 8.180 nan 0.000 0.507 135 E N -0.157 120.089 120.200 0.076 0.000 2.153 135 E HA -0.166 4.184 4.350 0.000 0.000 0.194 135 E C 2.204 178.783 176.600 -0.035 0.000 0.988 135 E CA 1.306 57.657 56.400 -0.083 0.000 0.811 135 E CB -0.582 29.090 29.700 -0.048 0.000 0.746 135 E HN 0.234 nan 8.360 nan 0.000 0.466 136 A N 1.523 124.360 122.820 0.029 0.000 2.125 136 A HA -0.183 4.137 4.320 0.000 0.000 0.219 136 A C 1.762 179.361 177.584 0.025 0.000 1.156 136 A CA 1.003 53.056 52.037 0.026 0.000 0.671 136 A CB -0.180 18.846 19.000 0.044 0.000 0.794 136 A HN 0.048 nan 8.150 nan 0.000 0.459 137 E N -0.196 120.027 120.200 0.038 0.000 2.418 137 E HA 0.003 4.354 4.350 0.000 0.000 0.197 137 E C 0.869 177.467 176.600 -0.004 0.000 1.026 137 E CA 0.493 56.917 56.400 0.040 0.000 0.862 137 E CB 0.039 29.799 29.700 0.100 0.000 0.799 137 E HN 0.616 nan 8.360 nan 0.000 0.518 138 R N 0.000 120.476 120.500 -0.040 0.000 2.786 138 R HA 0.000 4.340 4.340 0.000 0.000 0.208 138 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 138 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535