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_B DATA FIRST_RESID 2 DATA SEQUENCE RPIPEGYEAV FETVVTPEXT VRFEELGPVH PVYATYWXVK HXELAGRKII DATA SEQUENCE LPFLEEGEEG IGSYVEARHL ASALPGXRVR VVARHEKTEG NRVYARVEAY DATA SEQUENCE NELGDLIGVG RTEQVILPKA KVEALFRRLK ERWEAE 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 0.000 176.268 176.300 -0.053 0.000 0.893 2 R CA 0.000 56.142 56.100 0.071 0.000 0.921 2 R CB 0.000 30.412 30.300 0.186 0.000 0.687 3 P HA 0.143 nan 4.420 nan 0.000 0.267 3 P C -0.413 176.569 177.300 -0.531 0.000 1.209 3 P CA 0.187 63.151 63.100 -0.228 0.000 0.763 3 P CB 0.499 32.134 31.700 -0.108 0.000 0.816 4 I N 5.991 126.074 120.570 -0.812 0.000 2.416 4 I HA 0.147 4.317 4.170 0.000 0.000 0.288 4 I C -1.841 173.945 176.117 -0.552 0.000 1.051 4 I CA -2.245 58.270 61.300 -1.308 0.000 1.375 4 I CB 0.432 37.533 38.000 -1.497 0.000 1.407 4 I HN 0.147 nan 8.210 nan 0.000 0.516 5 P HA -0.017 nan 4.420 nan 0.000 0.267 5 P C -0.381 177.054 177.300 0.224 0.000 1.200 5 P CA -0.240 62.870 63.100 0.017 0.000 0.772 5 P CB 0.457 32.234 31.700 0.128 0.000 0.855 6 E N 1.822 122.131 120.200 0.181 0.000 2.376 6 E HA 0.212 4.562 4.350 0.000 0.000 0.266 6 E C 0.981 177.674 176.600 0.155 0.000 1.009 6 E CA 0.585 57.073 56.400 0.146 0.000 0.902 6 E CB -0.461 29.262 29.700 0.038 0.000 0.972 6 E HN 0.747 nan 8.360 nan 0.000 0.439 7 G N 3.685 112.572 108.800 0.144 0.000 2.179 7 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 7 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 7 G C -0.059 174.965 174.900 0.206 0.000 0.977 7 G CA 0.315 45.498 45.100 0.138 0.000 0.641 7 G HN 0.715 nan 8.290 nan 0.000 0.533 8 Y N 1.853 122.250 120.300 0.162 0.000 2.805 8 Y HA 0.325 4.875 4.550 0.000 0.000 0.331 8 Y C 0.717 176.711 175.900 0.157 0.000 1.241 8 Y CA 1.075 59.271 58.100 0.159 0.000 1.546 8 Y CB 0.457 39.014 38.460 0.162 0.000 1.248 8 Y HN 0.377 nan 8.280 nan 0.000 0.559 9 E N 4.963 124.988 120.200 -0.292 0.000 2.183 9 E HA 0.701 5.051 4.350 0.000 0.000 0.271 9 E C -1.682 174.773 176.600 -0.242 0.000 0.919 9 E CA -0.941 55.359 56.400 -0.166 0.000 0.781 9 E CB 1.187 30.833 29.700 -0.089 0.000 1.140 9 E HN 0.734 nan 8.360 nan 0.000 0.402 10 A N 3.195 125.991 122.820 -0.040 0.000 2.414 10 A HA 0.658 4.978 4.320 0.000 0.000 0.306 10 A C -0.906 176.719 177.584 0.068 0.000 1.054 10 A CA -0.618 51.428 52.037 0.015 0.000 0.724 10 A CB 1.500 20.566 19.000 0.111 0.000 1.267 10 A HN 0.535 nan 8.150 nan 0.000 0.418 11 V N -0.815 119.145 119.914 0.076 0.000 2.914 11 V HA 0.929 5.049 4.120 0.000 0.000 0.314 11 V C -1.109 175.091 176.094 0.177 0.000 1.084 11 V CA -0.900 61.464 62.300 0.108 0.000 0.963 11 V CB 1.715 33.566 31.823 0.046 0.000 1.025 11 V HN 1.192 nan 8.190 nan 0.000 0.432 12 F N 1.854 121.818 119.950 0.023 0.000 2.536 12 F HA 0.730 5.257 4.527 0.000 0.000 0.322 12 F C -0.331 175.450 175.800 -0.032 0.000 1.144 12 F CA -0.425 57.573 58.000 -0.004 0.000 0.924 12 F CB 1.877 40.881 39.000 0.006 0.000 1.181 12 F HN 0.783 nan 8.300 nan 0.000 0.438 13 E N 3.763 123.492 120.200 -0.786 0.000 2.199 13 E HA 0.551 4.901 4.350 0.000 0.000 0.269 13 E C -0.907 175.136 176.600 -0.929 0.000 0.899 13 E CA -0.838 55.179 56.400 -0.639 0.000 0.772 13 E CB 2.508 32.010 29.700 -0.331 0.000 1.155 13 E HN 0.650 nan 8.360 nan 0.000 0.408 14 T N 0.458 114.631 114.554 -0.635 0.000 2.671 14 T HA 0.508 4.858 4.350 0.000 0.000 0.300 14 T C -1.759 172.772 174.700 -0.282 0.000 1.238 14 T CA -0.492 61.321 62.100 -0.479 0.000 1.020 14 T CB 1.540 70.133 68.868 -0.459 0.000 1.503 14 T HN 0.147 nan 8.240 nan 0.000 0.497 15 V N 2.058 121.852 119.914 -0.201 0.000 2.577 15 V HA 0.468 4.588 4.120 0.000 0.000 0.303 15 V C -0.088 175.914 176.094 -0.152 0.000 1.042 15 V CA -0.899 61.301 62.300 -0.166 0.000 0.872 15 V CB 1.836 33.584 31.823 -0.125 0.000 0.998 15 V HN 0.813 nan 8.190 nan 0.000 0.423 16 V N 4.707 124.511 119.914 -0.184 0.000 2.475 16 V HA 0.147 4.267 4.120 0.000 0.000 0.292 16 V C 1.006 177.023 176.094 -0.129 0.000 1.003 16 V CA 0.434 62.635 62.300 -0.165 0.000 1.120 16 V CB 0.506 32.228 31.823 -0.168 0.000 0.937 16 V HN 1.082 nan 8.190 nan 0.000 0.476 17 T N 3.434 117.895 114.554 -0.154 0.000 2.927 17 T HA 0.423 4.774 4.350 0.000 0.000 0.281 17 T C -1.560 173.049 174.700 -0.151 0.000 0.998 17 T CA -1.987 60.030 62.100 -0.138 0.000 1.019 17 T CB 1.559 70.343 68.868 -0.139 0.000 1.061 17 T HN 0.385 nan 8.240 nan 0.000 0.518 18 P HA -0.039 nan 4.420 nan 0.000 0.217 18 P C 0.643 177.883 177.300 -0.100 0.000 1.148 18 P CA 0.874 63.926 63.100 -0.080 0.000 0.828 18 P CB 0.129 31.802 31.700 -0.046 0.000 0.783 22 V N 1.962 121.829 119.914 -0.078 0.000 2.420 22 V HA 0.407 4.527 4.120 0.000 0.000 0.274 22 V C 0.769 176.742 176.094 -0.202 0.000 1.003 22 V CA 0.336 62.547 62.300 -0.148 0.000 1.092 22 V CB -0.635 31.158 31.823 -0.050 0.000 1.002 22 V HN 0.893 nan 8.190 nan 0.000 0.473 23 R N 4.581 124.924 120.500 -0.262 0.000 2.510 23 R HA 0.541 4.881 4.340 0.000 0.000 0.287 23 R C -1.750 174.366 176.300 -0.307 0.000 1.084 23 R CA -0.522 55.456 56.100 -0.204 0.000 0.934 23 R CB 1.388 31.675 30.300 -0.022 0.000 1.201 23 R HN 0.477 nan 8.270 nan 0.000 0.431 24 F N 1.202 121.191 119.950 0.065 0.000 2.541 24 F HA 0.405 4.932 4.527 0.000 0.000 0.331 24 F C 0.423 176.216 175.800 -0.012 0.000 1.057 24 F CA -0.954 57.046 58.000 -0.000 0.000 0.975 24 F CB 1.304 40.296 39.000 -0.015 0.000 1.246 24 F HN 0.415 nan 8.300 nan 0.000 0.484 25 E N 0.461 120.777 120.200 0.193 0.000 2.383 25 E HA 0.234 4.585 4.350 0.000 0.000 0.264 25 E C 0.274 176.922 176.600 0.079 0.000 1.050 25 E CA 0.398 56.851 56.400 0.088 0.000 0.896 25 E CB 0.433 30.156 29.700 0.039 0.000 0.982 25 E HN 0.647 nan 8.360 nan 0.000 0.424 26 E N -0.274 119.955 120.200 0.049 0.000 4.625 26 E HA -0.333 4.017 4.350 0.000 0.000 0.165 26 E C 1.272 177.899 176.600 0.045 0.000 1.173 26 E CA 1.636 58.055 56.400 0.032 0.000 2.452 26 E CB -1.188 28.517 29.700 0.008 0.000 1.745 26 E HN 0.458 nan 8.360 nan 0.000 0.486 27 L N 0.412 121.683 121.223 0.079 0.000 2.209 27 L HA 0.166 4.506 4.340 0.000 0.000 0.207 27 L C 1.523 178.448 176.870 0.092 0.000 1.094 27 L CA 0.835 55.730 54.840 0.091 0.000 0.790 27 L CB -0.440 41.702 42.059 0.138 0.000 0.932 27 L HN 0.511 nan 8.230 nan 0.000 0.447 28 G N -0.144 108.720 108.800 0.106 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 -2.684 172.244 174.900 0.048 0.000 1.341 28 G CA -0.945 44.194 45.100 0.064 0.000 0.880 28 G HN 0.045 nan 8.290 nan 0.000 0.566 29 P HA 0.381 nan 4.420 nan 0.000 0.265 29 P C 0.641 177.917 177.300 -0.039 0.000 1.193 29 P CA 0.097 63.187 63.100 -0.017 0.000 0.765 29 P CB 1.213 32.907 31.700 -0.010 0.000 0.823 30 V N 2.159 122.018 119.914 -0.092 0.000 3.029 30 V HA 0.145 4.265 4.120 0.000 0.000 0.230 30 V C 0.263 176.112 176.094 -0.408 0.000 1.254 30 V CA 0.951 63.116 62.300 -0.225 0.000 1.276 30 V CB -0.241 31.483 31.823 -0.167 0.000 1.080 30 V HN 0.528 nan 8.190 nan 0.000 0.495 31 H N 1.164 120.235 119.070 0.002 0.000 2.759 31 H HA 0.345 4.901 4.556 0.000 0.000 0.354 31 H C -2.541 172.773 175.328 -0.024 0.000 1.074 31 H CA -1.908 54.135 56.048 -0.009 0.000 1.226 31 H CB 2.053 31.806 29.762 -0.015 0.000 1.648 31 H HN 0.069 nan 8.280 nan 0.000 0.529 32 P HA 0.024 nan 4.420 nan 0.000 0.226 32 P C -0.250 177.071 177.300 0.035 0.000 1.758 32 P CA 0.011 63.139 63.100 0.046 0.000 0.896 32 P CB -0.119 31.602 31.700 0.034 0.000 1.784 33 V N -3.200 116.741 119.914 0.045 0.000 3.130 33 V HA 0.457 4.577 4.120 0.000 0.000 0.310 33 V C -0.557 175.586 176.094 0.082 0.000 1.158 33 V CA -1.803 60.526 62.300 0.048 0.000 1.029 33 V CB 1.568 33.402 31.823 0.017 0.000 1.057 33 V HN -0.050 nan 8.190 nan 0.000 0.436 34 Y N 2.629 122.912 120.300 -0.028 0.000 2.865 34 Y HA 0.415 4.965 4.550 0.000 0.000 0.338 34 Y C 0.704 176.623 175.900 0.032 0.000 1.269 34 Y CA 0.503 58.589 58.100 -0.024 0.000 1.585 34 Y CB -0.243 38.239 38.460 0.037 0.000 1.224 34 Y HN 1.140 nan 8.280 nan 0.000 0.554 35 A N 5.180 127.828 122.820 -0.286 0.000 2.407 35 A HA 0.213 4.534 4.320 0.000 0.000 0.248 35 A C 1.336 178.609 177.584 -0.519 0.000 1.082 35 A CA 0.190 51.959 52.037 -0.446 0.000 0.785 35 A CB 0.174 18.596 19.000 -0.963 0.000 1.020 35 A HN 0.918 nan 8.150 nan 0.000 0.489 36 T N 1.013 115.432 114.554 -0.225 0.000 2.720 36 T HA -0.198 4.152 4.350 0.000 0.000 0.268 36 T C 1.546 176.099 174.700 -0.244 0.000 1.037 36 T CA 2.622 64.623 62.100 -0.165 0.000 1.144 36 T CB -0.639 68.302 68.868 0.122 0.000 0.864 36 T HN 0.846 nan 8.240 nan 0.000 0.444 37 Y N -1.254 118.988 120.300 -0.096 0.000 2.421 37 Y HA 0.222 4.772 4.550 0.000 0.000 0.292 37 Y C 1.133 176.839 175.900 -0.322 0.000 1.136 37 Y CA -1.198 56.792 58.100 -0.183 0.000 1.255 37 Y CB -1.033 37.337 38.460 -0.151 0.000 0.991 37 Y HN 0.146 nan 8.280 nan 0.000 0.552 41 K N 0.573 120.860 120.400 -0.189 0.000 2.057 41 K HA -0.112 4.208 4.320 0.000 0.000 0.207 41 K C 0.951 177.510 176.600 -0.069 0.000 1.049 41 K CA 1.564 57.733 56.287 -0.197 0.000 0.931 41 K CB -0.157 32.126 32.500 -0.363 0.000 0.714 41 K HN 0.683 nan 8.250 nan 0.000 0.440 45 L N 2.264 123.459 121.223 -0.048 0.000 2.017 45 L HA 0.046 4.386 4.340 0.000 0.000 0.208 45 L C 2.257 179.111 176.870 -0.027 0.000 1.073 45 L CA 2.663 57.437 54.840 -0.110 0.000 0.745 45 L CB -0.701 41.143 42.059 -0.359 0.000 0.894 45 L HN 0.202 nan 8.230 nan 0.000 0.432 46 A N -0.628 122.216 122.820 0.040 0.000 1.933 46 A HA -0.052 4.268 4.320 0.000 0.000 0.218 46 A C 2.337 179.991 177.584 0.117 0.000 1.175 46 A CA 1.502 53.614 52.037 0.125 0.000 0.628 46 A CB -1.519 17.587 19.000 0.176 0.000 0.814 46 A HN 0.534 nan 8.150 nan 0.000 0.444 47 G N -0.723 108.135 108.800 0.098 0.000 2.422 47 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 47 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 47 G C 1.716 176.680 174.900 0.105 0.000 1.146 47 G CA 0.974 46.139 45.100 0.108 0.000 0.769 47 G HN 0.563 nan 8.290 nan 0.000 0.547 48 R N 0.596 121.140 120.500 0.074 0.000 2.115 48 R HA 0.015 4.355 4.340 0.000 0.000 0.230 48 R C 2.255 178.613 176.300 0.097 0.000 1.111 48 R CA 1.178 57.319 56.100 0.068 0.000 0.976 48 R CB -0.173 30.148 30.300 0.035 0.000 0.870 48 R HN 0.254 nan 8.270 nan 0.000 0.445 49 K N 0.069 120.535 120.400 0.110 0.000 2.362 49 K HA -0.065 4.255 4.320 0.000 0.000 0.200 49 K C 1.821 178.551 176.600 0.217 0.000 1.046 49 K CA 0.874 57.243 56.287 0.136 0.000 0.952 49 K CB 0.053 32.632 32.500 0.131 0.000 0.753 49 K HN 0.282 nan 8.250 nan 0.000 0.466 50 I N 1.140 121.860 120.570 0.249 0.000 2.353 50 I HA -0.208 3.962 4.170 0.000 0.000 0.248 50 I C 2.257 178.592 176.117 0.364 0.000 1.119 50 I CA 1.033 62.571 61.300 0.397 0.000 1.417 50 I CB -0.120 38.078 38.000 0.329 0.000 1.078 50 I HN 0.172 nan 8.210 nan 0.000 0.421 51 I N -1.606 119.099 120.570 0.225 0.000 2.852 51 I HA -0.095 4.075 4.170 0.000 0.000 0.264 51 I C 2.185 178.405 176.117 0.171 0.000 1.179 51 I CA 0.870 62.293 61.300 0.206 0.000 1.480 51 I CB -0.307 37.754 38.000 0.102 0.000 1.111 51 I HN 0.066 nan 8.210 nan 0.000 0.441 52 L N 1.491 122.777 121.223 0.105 0.000 2.043 52 L HA -0.123 4.218 4.340 0.000 0.000 0.212 52 L C -0.017 176.820 176.870 -0.054 0.000 1.075 52 L CA 1.781 56.643 54.840 0.035 0.000 0.752 52 L CB -2.229 39.851 42.059 0.035 0.000 0.891 52 L HN 0.280 nan 8.230 nan 0.000 0.432 53 P HA -0.130 nan 4.420 nan 0.000 0.225 53 P C 1.015 177.919 177.300 -0.660 0.000 1.148 53 P CA 1.354 64.174 63.100 -0.468 0.000 0.779 53 P CB 0.037 31.321 31.700 -0.693 0.000 0.780 54 F N -2.116 117.777 119.950 -0.094 0.000 2.720 54 F HA 0.196 4.723 4.527 0.000 0.000 0.301 54 F C 1.078 176.837 175.800 -0.069 0.000 1.103 54 F CA -0.386 57.550 58.000 -0.107 0.000 1.291 54 F CB -0.520 38.380 39.000 -0.168 0.000 1.086 54 F HN -0.278 nan 8.300 nan 0.000 0.592 55 L N 1.789 123.058 121.223 0.077 0.000 2.499 55 L HA 0.040 4.381 4.340 0.000 0.000 0.273 55 L C 0.465 177.348 176.870 0.022 0.000 1.195 55 L CA 0.379 55.246 54.840 0.046 0.000 0.882 55 L CB 0.237 42.313 42.059 0.029 0.000 1.133 55 L HN 0.182 nan 8.230 nan 0.000 0.483 56 E N 1.627 121.840 120.200 0.022 0.000 2.292 56 E HA 0.146 4.496 4.350 0.000 0.000 0.258 56 E C -0.438 176.165 176.600 0.005 0.000 1.115 56 E CA -0.957 55.450 56.400 0.011 0.000 0.929 56 E CB 0.768 30.476 29.700 0.013 0.000 1.161 56 E HN 0.379 nan 8.360 nan 0.000 0.453 57 E N 0.068 120.269 120.200 0.002 0.000 2.652 57 E HA -0.055 4.295 4.350 0.000 0.000 0.255 57 E C 0.599 177.199 176.600 -0.000 0.000 0.952 57 E CA 1.472 57.872 56.400 0.000 0.000 0.947 57 E CB -0.138 29.561 29.700 -0.000 0.000 0.912 57 E HN 0.683 nan 8.360 nan 0.000 0.489 58 G N 3.571 112.371 108.800 -0.000 0.000 2.168 58 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 58 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 58 G C 0.060 174.958 174.900 -0.005 0.000 0.977 58 G CA 0.540 45.639 45.100 -0.002 0.000 0.659 58 G HN 0.551 nan 8.290 nan 0.000 0.533 59 E N -0.110 120.090 120.200 -0.001 0.000 2.283 59 E HA 0.616 4.966 4.350 0.000 0.000 0.271 59 E C -0.077 176.524 176.600 0.002 0.000 1.031 59 E CA -0.487 55.912 56.400 -0.001 0.000 0.868 59 E CB 1.293 30.996 29.700 0.005 0.000 1.094 59 E HN 0.230 nan 8.360 nan 0.000 0.401 60 E N -0.137 120.062 120.200 -0.002 0.000 2.408 60 E HA 0.522 4.872 4.350 0.000 0.000 0.275 60 E C -1.473 175.130 176.600 0.004 0.000 0.935 60 E CA -0.719 55.683 56.400 0.004 0.000 0.775 60 E CB 1.862 31.561 29.700 -0.001 0.000 1.277 60 E HN 0.491 nan 8.360 nan 0.000 0.455 61 G N 2.092 110.901 108.800 0.015 0.000 2.452 61 G HA2 0.703 4.663 3.960 0.000 0.000 0.324 61 G HA3 0.703 4.663 3.960 0.000 0.000 0.324 61 G C -0.869 174.043 174.900 0.020 0.000 1.214 61 G CA -0.574 44.534 45.100 0.014 0.000 0.947 61 G HN 0.432 nan 8.290 nan 0.000 0.478 62 I N 1.035 121.613 120.570 0.014 0.000 2.545 62 I HA 0.420 4.590 4.170 0.000 0.000 0.292 62 I C 0.782 176.908 176.117 0.015 0.000 1.040 62 I CA -1.092 60.225 61.300 0.028 0.000 1.068 62 I CB 2.418 40.438 38.000 0.034 0.000 1.251 62 I HN 0.586 nan 8.210 nan 0.000 0.424 63 G N 1.906 110.716 108.800 0.016 0.000 2.365 63 G HA2 0.247 4.207 3.960 0.000 0.000 0.249 63 G HA3 0.247 4.207 3.960 0.000 0.000 0.249 63 G C 0.455 175.360 174.900 0.008 0.000 1.288 63 G CA -0.002 45.100 45.100 0.003 0.000 0.887 63 G HN 0.669 nan 8.290 nan 0.000 0.524 64 S N 1.653 117.361 115.700 0.013 0.000 2.575 64 S HA 0.274 4.744 4.470 0.000 0.000 0.230 64 S C -0.209 174.455 174.600 0.107 0.000 1.062 64 S CA -0.137 58.084 58.200 0.034 0.000 0.913 64 S CB 0.127 63.330 63.200 0.005 0.000 0.837 64 S HN 0.708 nan 8.310 nan 0.000 0.487 65 Y N 0.142 120.404 120.300 -0.064 0.000 2.558 65 Y HA 0.607 5.158 4.550 0.000 0.000 0.333 65 Y C -1.714 174.162 175.900 -0.039 0.000 1.125 65 Y CA -0.780 57.290 58.100 -0.049 0.000 1.039 65 Y CB 1.547 39.975 38.460 -0.055 0.000 1.331 65 Y HN -0.039 nan 8.280 nan 0.000 0.456 66 V N 5.230 124.660 119.914 -0.807 0.000 3.048 66 V HA 0.675 4.795 4.120 0.000 0.000 0.303 66 V C -2.011 173.645 176.094 -0.730 0.000 1.214 66 V CA -0.168 61.808 62.300 -0.540 0.000 0.984 66 V CB 2.179 33.849 31.823 -0.254 0.000 1.054 66 V HN 0.906 nan 8.190 nan 0.000 0.430 67 E N 5.020 125.013 120.200 -0.344 0.000 2.366 67 E HA 0.880 5.230 4.350 0.000 0.000 0.278 67 E C -1.251 175.307 176.600 -0.070 0.000 0.923 67 E CA -0.849 55.438 56.400 -0.188 0.000 0.761 67 E CB 2.403 32.089 29.700 -0.022 0.000 1.231 67 E HN 1.320 nan 8.360 nan 0.000 0.443 68 A N 2.472 125.261 122.820 -0.051 0.000 2.517 68 A HA 0.626 4.946 4.320 0.000 0.000 0.297 68 A C -1.341 176.234 177.584 -0.016 0.000 1.050 68 A CA -0.799 51.214 52.037 -0.040 0.000 0.694 68 A CB 1.856 20.809 19.000 -0.079 0.000 1.277 68 A HN 0.632 nan 8.150 nan 0.000 0.400 69 R N 1.656 122.154 120.500 -0.004 0.000 2.343 69 R HA 0.444 4.784 4.340 0.000 0.000 0.320 69 R C -1.035 175.294 176.300 0.048 0.000 0.956 69 R CA -0.395 55.723 56.100 0.031 0.000 0.836 69 R CB 0.651 30.970 30.300 0.031 0.000 1.151 69 R HN 0.932 nan 8.270 nan 0.000 0.450 70 H N 4.949 124.017 119.070 -0.004 0.000 2.846 70 H HA 0.142 4.698 4.556 0.000 0.000 0.278 70 H C 0.725 176.048 175.328 -0.008 0.000 1.117 70 H CA -0.332 55.712 56.048 -0.006 0.000 1.406 70 H CB 0.824 30.580 29.762 -0.009 0.000 1.445 70 H HN 0.582 nan 8.280 nan 0.000 0.469 71 L N 3.490 124.827 121.223 0.189 0.000 2.221 71 L HA 0.328 4.668 4.340 0.000 0.000 0.202 71 L C 0.904 177.815 176.870 0.069 0.000 1.074 71 L CA 0.438 55.332 54.840 0.089 0.000 0.795 71 L CB 0.152 42.235 42.059 0.041 0.000 0.960 71 L HN 0.502 nan 8.230 nan 0.000 0.458 72 A N -1.187 121.702 122.820 0.115 0.000 2.564 72 A HA 0.750 5.070 4.320 0.000 0.000 0.288 72 A C -0.801 176.841 177.584 0.097 0.000 1.164 72 A CA -0.412 51.660 52.037 0.059 0.000 0.712 72 A CB 1.436 20.464 19.000 0.046 0.000 1.303 72 A HN -0.050 nan 8.150 nan 0.000 0.418 73 S N -0.935 114.788 115.700 0.037 0.000 2.681 73 S HA 0.812 5.282 4.470 0.000 0.000 0.299 73 S C -0.259 174.396 174.600 0.091 0.000 1.113 73 S CA 0.045 58.281 58.200 0.061 0.000 1.013 73 S CB 1.696 64.876 63.200 -0.033 0.000 1.076 73 S HN 1.675 nan 8.310 nan 0.000 0.534 74 A N 1.786 124.681 122.820 0.124 0.000 2.353 74 A HA 0.688 5.008 4.320 0.000 0.000 0.299 74 A C -0.724 176.879 177.584 0.032 0.000 1.089 74 A CA -0.643 51.420 52.037 0.044 0.000 0.736 74 A CB 0.398 19.373 19.000 -0.041 0.000 1.195 74 A HN 0.727 nan 8.150 nan 0.000 0.447 75 L N 2.355 123.574 121.223 -0.007 0.000 2.439 75 L HA 0.373 4.713 4.340 0.000 0.000 0.261 75 L C -2.064 174.786 176.870 -0.034 0.000 1.153 75 L CA -2.017 52.817 54.840 -0.011 0.000 0.808 75 L CB 0.722 42.772 42.059 -0.015 0.000 1.126 75 L HN 0.418 nan 8.230 nan 0.000 0.460 76 P HA 0.178 nan 4.420 nan 0.000 0.265 76 P C 0.084 177.351 177.300 -0.055 0.000 1.193 76 P CA 0.573 63.643 63.100 -0.049 0.000 0.765 76 P CB 0.588 32.263 31.700 -0.040 0.000 0.823 80 V N 1.923 121.721 119.914 -0.192 0.000 2.760 80 V HA 0.549 4.670 4.120 0.000 0.000 0.309 80 V C -0.701 175.320 176.094 -0.123 0.000 1.077 80 V CA -0.768 61.426 62.300 -0.177 0.000 0.910 80 V CB 2.225 33.839 31.823 -0.348 0.000 1.008 80 V HN 0.602 nan 8.190 nan 0.000 0.424 81 R N 3.331 123.825 120.500 -0.009 0.000 2.439 81 R HA 0.767 5.107 4.340 0.000 0.000 0.310 81 R C -1.915 174.474 176.300 0.148 0.000 0.955 81 R CA -0.359 55.758 56.100 0.028 0.000 0.853 81 R CB 1.911 32.229 30.300 0.030 0.000 1.171 81 R HN 0.528 nan 8.270 nan 0.000 0.449 82 V N 5.325 125.333 119.914 0.155 0.000 2.384 82 V HA 0.379 4.499 4.120 0.000 0.000 0.287 82 V C -0.417 175.794 176.094 0.196 0.000 1.020 82 V CA -0.752 61.679 62.300 0.218 0.000 0.850 82 V CB 1.732 33.739 31.823 0.306 0.000 0.987 82 V HN 0.492 nan 8.190 nan 0.000 0.436 83 V N 4.319 124.349 119.914 0.192 0.000 2.378 83 V HA 0.771 4.891 4.120 0.000 0.000 0.288 83 V C 0.362 176.540 176.094 0.141 0.000 1.016 83 V CA -0.491 61.903 62.300 0.158 0.000 0.840 83 V CB 1.496 33.419 31.823 0.167 0.000 0.994 83 V HN 0.964 nan 8.190 nan 0.000 0.431 84 A N 5.949 128.847 122.820 0.130 0.000 2.317 84 A HA 0.901 5.221 4.320 0.000 0.000 0.327 84 A C -0.137 177.525 177.584 0.130 0.000 1.178 84 A CA -0.725 51.391 52.037 0.131 0.000 0.817 84 A CB 0.969 20.053 19.000 0.140 0.000 1.189 84 A HN 0.823 nan 8.150 nan 0.000 0.489 85 R N 1.146 121.729 120.500 0.139 0.000 2.575 85 R HA 0.266 4.606 4.340 0.000 0.000 0.293 85 R C -0.679 175.739 176.300 0.197 0.000 0.983 85 R CA -0.690 55.501 56.100 0.152 0.000 0.887 85 R CB 1.743 32.107 30.300 0.107 0.000 1.184 85 R HN 0.952 nan 8.270 nan 0.000 0.445 86 H N 2.481 121.640 119.070 0.149 0.000 3.046 86 H HA -0.076 4.480 4.556 0.000 0.000 0.303 86 H C 0.284 175.670 175.328 0.098 0.000 1.002 86 H CA 0.495 56.622 56.048 0.131 0.000 1.460 86 H CB 1.034 30.872 29.762 0.126 0.000 1.493 86 H HN 0.675 nan 8.280 nan 0.000 0.559 87 E N 5.042 125.103 120.200 -0.232 0.000 2.057 87 E HA 0.047 4.397 4.350 0.000 0.000 0.190 87 E C -0.347 175.954 176.600 -0.499 0.000 0.969 87 E CA 0.988 57.238 56.400 -0.251 0.000 0.812 87 E CB 0.361 30.030 29.700 -0.050 0.000 0.777 87 E HN 0.787 nan 8.360 nan 0.000 0.455 88 K N -2.625 117.467 120.400 -0.514 0.000 2.711 88 K HA 0.448 4.768 4.320 0.000 0.000 0.294 88 K C -1.502 175.208 176.600 0.183 0.000 1.037 88 K CA -0.835 55.265 56.287 -0.311 0.000 0.858 88 K CB 1.241 33.611 32.500 -0.216 0.000 1.521 88 K HN -0.143 nan 8.250 nan 0.000 0.386 89 T N 1.418 116.120 114.554 0.248 0.000 2.840 89 T HA 0.316 4.666 4.350 0.000 0.000 0.287 89 T C -1.407 173.384 174.700 0.152 0.000 0.991 89 T CA -0.747 61.519 62.100 0.277 0.000 0.964 89 T CB 1.200 70.185 68.868 0.196 0.000 0.954 89 T HN 0.436 nan 8.240 nan 0.000 0.438 90 E N 2.543 122.864 120.200 0.202 0.000 2.141 90 E HA 0.497 4.847 4.350 0.000 0.000 0.259 90 E C 0.975 177.639 176.600 0.107 0.000 0.883 90 E CA -0.175 56.300 56.400 0.126 0.000 0.744 90 E CB 1.539 31.330 29.700 0.152 0.000 1.150 90 E HN 0.944 nan 8.360 nan 0.000 0.420 91 G N 5.068 113.903 108.800 0.058 0.000 2.602 91 G HA2 -0.390 3.570 3.960 0.000 0.000 0.310 91 G HA3 -0.390 3.570 3.960 0.000 0.000 0.310 91 G C 0.520 175.442 174.900 0.036 0.000 1.183 91 G CA 0.544 45.667 45.100 0.038 0.000 0.979 91 G HN 0.615 nan 8.290 nan 0.000 0.545 92 N N 1.041 119.759 118.700 0.030 0.000 2.279 92 N HA 0.143 4.883 4.740 0.000 0.000 0.226 92 N C 0.550 176.069 175.510 0.014 0.000 1.126 92 N CA 0.323 53.383 53.050 0.016 0.000 0.846 92 N CB 0.520 39.008 38.487 0.002 0.000 1.050 92 N HN 0.768 nan 8.380 nan 0.000 0.502 93 R N 0.599 121.124 120.500 0.042 0.000 2.393 93 R HA 0.434 4.774 4.340 0.000 0.000 0.315 93 R C -1.397 174.938 176.300 0.058 0.000 0.952 93 R CA -0.499 55.603 56.100 0.002 0.000 0.842 93 R CB 1.411 31.706 30.300 -0.008 0.000 1.163 93 R HN -0.126 nan 8.270 nan 0.000 0.450 94 V N 5.699 125.606 119.914 -0.011 0.000 2.394 94 V HA 0.319 4.439 4.120 0.000 0.000 0.282 94 V C -0.842 175.269 176.094 0.029 0.000 1.031 94 V CA -0.570 61.791 62.300 0.102 0.000 0.881 94 V CB 0.992 32.854 31.823 0.065 0.000 0.982 94 V HN 0.620 nan 8.190 nan 0.000 0.451 95 Y N 2.884 123.263 120.300 0.130 0.000 2.330 95 Y HA 0.740 5.290 4.550 0.000 0.000 0.336 95 Y C 0.422 176.392 175.900 0.117 0.000 1.036 95 Y CA -0.520 57.635 58.100 0.090 0.000 1.125 95 Y CB 1.822 40.296 38.460 0.022 0.000 1.194 95 Y HN 0.724 nan 8.280 nan 0.000 0.469 96 A N 4.239 127.198 122.820 0.231 0.000 2.414 96 A HA 0.801 5.121 4.320 0.000 0.000 0.306 96 A C -0.816 176.861 177.584 0.155 0.000 1.054 96 A CA -1.078 51.073 52.037 0.191 0.000 0.724 96 A CB 1.417 20.526 19.000 0.182 0.000 1.267 96 A HN 0.760 nan 8.150 nan 0.000 0.418 97 R N 0.808 121.384 120.500 0.127 0.000 2.407 97 R HA 0.659 4.999 4.340 0.000 0.000 0.303 97 R C -1.202 175.159 176.300 0.102 0.000 0.981 97 R CA -0.473 55.690 56.100 0.105 0.000 0.905 97 R CB 1.877 32.225 30.300 0.081 0.000 1.099 97 R HN 0.500 nan 8.270 nan 0.000 0.459 98 V N 1.909 121.876 119.914 0.089 0.000 2.876 98 V HA 0.439 4.559 4.120 0.000 0.000 0.312 98 V C -0.404 175.726 176.094 0.059 0.000 1.085 98 V CA -0.938 61.414 62.300 0.087 0.000 0.945 98 V CB 2.469 34.345 31.823 0.088 0.000 1.017 98 V HN 0.744 nan 8.190 nan 0.000 0.428 99 E N 1.445 121.686 120.200 0.067 0.000 2.314 99 E HA 0.794 5.144 4.350 0.000 0.000 0.272 99 E C -0.945 175.640 176.600 -0.025 0.000 0.884 99 E CA -0.825 55.562 56.400 -0.020 0.000 0.753 99 E CB 2.711 32.418 29.700 0.012 0.000 1.213 99 E HN 0.883 nan 8.360 nan 0.000 0.432 100 A N 2.376 125.083 122.820 -0.188 0.000 2.371 100 A HA 0.721 5.041 4.320 0.000 0.000 0.311 100 A C -1.744 175.656 177.584 -0.306 0.000 1.068 100 A CA -0.486 51.507 52.037 -0.074 0.000 0.744 100 A CB 0.665 19.693 19.000 0.048 0.000 1.239 100 A HN 0.540 nan 8.150 nan 0.000 0.435 101 Y N 1.196 121.519 120.300 0.037 0.000 2.499 101 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 101 Y C 0.476 176.366 175.900 -0.017 0.000 0.987 101 Y CA -0.978 57.131 58.100 0.015 0.000 1.044 101 Y CB 1.864 40.325 38.460 0.003 0.000 1.245 101 Y HN 0.895 nan 8.280 nan 0.000 0.461 102 N N -0.347 118.431 118.700 0.130 0.000 2.448 102 N HA 0.126 4.866 4.740 0.000 0.000 0.274 102 N C 0.714 176.242 175.510 0.030 0.000 1.239 102 N CA -0.581 52.490 53.050 0.035 0.000 0.982 102 N CB 0.376 38.874 38.487 0.018 0.000 1.199 102 N HN 0.799 nan 8.380 nan 0.000 0.576 103 E N -0.804 119.386 120.200 -0.016 0.000 2.160 103 E HA -0.108 4.242 4.350 0.000 0.000 0.195 103 E C 1.041 177.635 176.600 -0.010 0.000 0.991 103 E CA 0.993 57.378 56.400 -0.025 0.000 0.810 103 E CB -0.156 29.519 29.700 -0.042 0.000 0.742 103 E HN 0.586 nan 8.360 nan 0.000 0.466 104 L N -0.899 120.327 121.223 0.006 0.000 2.599 104 L HA 0.172 4.512 4.340 0.000 0.000 0.230 104 L C 1.486 178.372 176.870 0.027 0.000 1.141 104 L CA 0.431 55.278 54.840 0.010 0.000 0.877 104 L CB 0.121 42.188 42.059 0.012 0.000 1.009 104 L HN 0.414 nan 8.230 nan 0.000 0.447 105 G N -0.410 108.421 108.800 0.052 0.000 2.176 105 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 105 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 105 G C -0.099 174.919 174.900 0.196 0.000 0.979 105 G CA -0.141 45.008 45.100 0.082 0.000 0.641 105 G HN 0.354 nan 8.290 nan 0.000 0.530 106 D N 0.161 120.653 120.400 0.154 0.000 2.382 106 D HA 0.357 4.997 4.640 0.000 0.000 0.245 106 D C 0.656 177.046 176.300 0.150 0.000 1.120 106 D CA -0.290 53.792 54.000 0.137 0.000 0.890 106 D CB 1.509 42.352 40.800 0.072 0.000 1.201 106 D HN 0.251 nan 8.370 nan 0.000 0.433 107 L N 3.082 124.339 121.223 0.057 0.000 2.325 107 L HA 0.143 4.483 4.340 0.000 0.000 0.284 107 L C 0.986 177.783 176.870 -0.122 0.000 1.089 107 L CA 0.135 54.839 54.840 -0.226 0.000 0.836 107 L CB -0.049 41.902 42.059 -0.180 0.000 1.184 107 L HN 0.439 nan 8.230 nan 0.000 0.444 108 I N 1.644 122.140 120.570 -0.123 0.000 3.783 108 I HA 0.546 4.716 4.170 0.000 0.000 0.310 108 I C 0.727 176.856 176.117 0.021 0.000 1.274 108 I CA 0.224 61.541 61.300 0.027 0.000 1.294 108 I CB -0.036 38.033 38.000 0.116 0.000 1.051 108 I HN 0.619 nan 8.210 nan 0.000 0.435 109 G N 1.251 109.992 108.800 -0.098 0.000 2.667 109 G HA2 0.532 4.492 3.960 0.000 0.000 0.294 109 G HA3 0.532 4.492 3.960 0.000 0.000 0.294 109 G C -1.445 173.392 174.900 -0.105 0.000 1.467 109 G CA -0.161 44.883 45.100 -0.093 0.000 0.852 109 G HN 0.297 nan 8.290 nan 0.000 0.521 110 V N -1.101 118.778 119.914 -0.058 0.000 2.760 110 V HA 1.067 5.187 4.120 0.000 0.000 0.309 110 V C 0.209 176.300 176.094 -0.005 0.000 1.077 110 V CA 0.125 62.406 62.300 -0.031 0.000 0.910 110 V CB 1.394 33.207 31.823 -0.017 0.000 1.008 110 V HN 2.010 nan 8.190 nan 0.000 0.424 111 G N 3.365 112.176 108.800 0.018 0.000 2.619 111 G HA2 0.813 4.773 3.960 0.000 0.000 0.305 111 G HA3 0.813 4.773 3.960 0.000 0.000 0.305 111 G C -1.604 173.339 174.900 0.073 0.000 1.330 111 G CA -1.152 43.969 45.100 0.034 0.000 0.789 111 G HN 0.857 nan 8.290 nan 0.000 0.487 112 R N -0.976 119.584 120.500 0.099 0.000 2.707 112 R HA 0.716 5.056 4.340 0.000 0.000 0.272 112 R C -0.978 175.424 176.300 0.170 0.000 1.011 112 R CA -0.704 55.491 56.100 0.157 0.000 0.893 112 R CB 2.448 32.881 30.300 0.222 0.000 1.233 112 R HN 0.891 nan 8.270 nan 0.000 0.464 113 T N -1.786 112.869 114.554 0.168 0.000 2.883 113 T HA 0.566 4.916 4.350 0.000 0.000 0.296 113 T C -0.776 173.982 174.700 0.096 0.000 1.117 113 T CA -0.979 61.204 62.100 0.138 0.000 1.006 113 T CB 2.379 71.287 68.868 0.067 0.000 1.191 113 T HN 0.491 nan 8.240 nan 0.000 0.508 114 E N 0.592 120.819 120.200 0.046 0.000 2.256 114 E HA 0.423 4.773 4.350 0.000 0.000 0.268 114 E C -1.139 175.409 176.600 -0.088 0.000 0.877 114 E CA -0.757 55.545 56.400 -0.164 0.000 0.757 114 E CB 2.473 32.024 29.700 -0.249 0.000 1.183 114 E HN 0.597 nan 8.360 nan 0.000 0.418 115 Q N 1.210 120.944 119.800 -0.110 0.000 2.375 115 Q HA 0.534 4.874 4.340 0.000 0.000 0.271 115 Q C -1.120 174.844 176.000 -0.060 0.000 1.074 115 Q CA -0.901 54.873 55.803 -0.049 0.000 0.808 115 Q CB 3.018 31.750 28.738 -0.009 0.000 1.327 115 Q HN 0.223 nan 8.270 nan 0.000 0.441 116 V N 3.079 122.971 119.914 -0.037 0.000 2.435 116 V HA 0.379 4.499 4.120 0.000 0.000 0.290 116 V C -0.381 175.702 176.094 -0.018 0.000 1.030 116 V CA -0.767 61.514 62.300 -0.032 0.000 0.881 116 V CB 1.497 33.302 31.823 -0.029 0.000 0.983 116 V HN 0.643 nan 8.190 nan 0.000 0.445 117 I N 6.376 126.937 120.570 -0.014 0.000 2.315 117 I HA 0.523 4.694 4.170 0.000 0.000 0.291 117 I C -0.167 175.940 176.117 -0.017 0.000 1.006 117 I CA -0.035 61.259 61.300 -0.010 0.000 1.265 117 I CB 0.837 38.835 38.000 -0.003 0.000 1.387 117 I HN 0.418 nan 8.210 nan 0.000 0.475 118 L N 7.163 128.371 121.223 -0.024 0.000 2.415 118 L HA 0.514 4.854 4.340 0.000 0.000 0.256 118 L C -2.626 174.222 176.870 -0.036 0.000 1.010 118 L CA -1.968 52.850 54.840 -0.036 0.000 0.826 118 L CB 2.721 44.746 42.059 -0.057 0.000 1.405 118 L HN 0.248 nan 8.230 nan 0.000 0.410 119 P HA 0.119 nan 4.420 nan 0.000 0.268 119 P C -0.116 177.156 177.300 -0.047 0.000 1.204 119 P CA -0.177 62.903 63.100 -0.033 0.000 0.768 119 P CB 0.620 32.302 31.700 -0.031 0.000 0.842 120 K N 2.560 122.939 120.400 -0.034 0.000 2.160 120 K HA -0.214 4.107 4.320 0.000 0.000 0.206 120 K C 1.859 178.427 176.600 -0.053 0.000 1.047 120 K CA 1.888 58.153 56.287 -0.037 0.000 0.930 120 K CB -0.502 31.991 32.500 -0.012 0.000 0.720 120 K HN 0.475 nan 8.250 nan 0.000 0.450 121 A N 1.816 124.611 122.820 -0.043 0.000 1.902 121 A HA -0.219 4.101 4.320 0.000 0.000 0.217 121 A C 2.074 179.615 177.584 -0.071 0.000 1.181 121 A CA 1.805 53.816 52.037 -0.043 0.000 0.623 121 A CB -0.326 18.657 19.000 -0.029 0.000 0.818 121 A HN 0.133 nan 8.150 nan 0.000 0.443 122 K N 0.049 120.400 120.400 -0.081 0.000 2.057 122 K HA -0.068 4.252 4.320 0.000 0.000 0.207 122 K C 1.661 178.150 176.600 -0.185 0.000 1.049 122 K CA 1.925 58.150 56.287 -0.104 0.000 0.931 122 K CB -0.765 31.683 32.500 -0.086 0.000 0.714 122 K HN 0.192 nan 8.250 nan 0.000 0.440 123 V N 1.397 121.172 119.914 -0.232 0.000 2.295 123 V HA -0.247 3.873 4.120 0.000 0.000 0.246 123 V C 2.120 177.851 176.094 -0.606 0.000 1.049 123 V CA 2.280 64.306 62.300 -0.457 0.000 1.024 123 V CB -0.559 31.053 31.823 -0.352 0.000 0.648 123 V HN 0.414 nan 8.190 nan 0.000 0.447 124 E N 0.339 120.372 120.200 -0.279 0.000 2.118 124 E HA -0.214 4.136 4.350 0.000 0.000 0.195 124 E C 2.312 178.857 176.600 -0.092 0.000 0.992 124 E CA 1.336 57.666 56.400 -0.116 0.000 0.804 124 E CB -0.366 29.323 29.700 -0.017 0.000 0.741 124 E HN 0.611 nan 8.360 nan 0.000 0.458 125 A N 1.049 123.802 122.820 -0.111 0.000 1.933 125 A HA -0.155 4.165 4.320 0.000 0.000 0.218 125 A C 2.169 179.714 177.584 -0.066 0.000 1.175 125 A CA 1.012 53.011 52.037 -0.063 0.000 0.628 125 A CB -0.541 18.424 19.000 -0.059 0.000 0.814 125 A HN 0.126 nan 8.150 nan 0.000 0.444 126 L N -1.749 119.374 121.223 -0.166 0.000 2.027 126 L HA -0.148 4.192 4.340 0.000 0.000 0.206 126 L C 2.433 179.321 176.870 0.030 0.000 1.074 126 L CA 1.158 55.922 54.840 -0.127 0.000 0.745 126 L CB -0.610 41.298 42.059 -0.251 0.000 0.898 126 L HN 0.346 nan 8.230 nan 0.000 0.433 127 F N 0.045 119.997 119.950 0.003 0.000 2.234 127 F HA -0.143 4.385 4.527 0.000 0.000 0.299 127 F C 2.700 178.514 175.800 0.023 0.000 1.087 127 F CA 0.854 58.858 58.000 0.006 0.000 1.340 127 F CB -0.903 38.100 39.000 0.005 0.000 1.031 127 F HN -0.057 nan 8.300 nan 0.000 0.500 128 R N 0.609 121.225 120.500 0.193 0.000 2.073 128 R HA -0.141 4.199 4.340 0.000 0.000 0.234 128 R C 2.353 178.716 176.300 0.105 0.000 1.134 128 R CA 1.250 57.425 56.100 0.126 0.000 0.952 128 R CB -0.414 29.931 30.300 0.075 0.000 0.850 128 R HN -0.011 nan 8.270 nan 0.000 0.433 129 R N 0.259 120.808 120.500 0.082 0.000 2.096 129 R HA -0.079 4.261 4.340 0.000 0.000 0.235 129 R C 1.906 178.259 176.300 0.089 0.000 1.127 129 R CA 1.434 57.575 56.100 0.068 0.000 0.968 129 R CB -0.957 29.369 30.300 0.042 0.000 0.861 129 R HN 0.323 nan 8.270 nan 0.000 0.440 130 L N 0.956 122.244 121.223 0.109 0.000 2.093 130 L HA -0.050 4.290 4.340 0.000 0.000 0.208 130 L C 2.183 179.141 176.870 0.148 0.000 1.085 130 L CA 2.010 56.913 54.840 0.104 0.000 0.755 130 L CB -0.636 41.481 42.059 0.096 0.000 0.904 130 L HN 0.284 nan 8.230 nan 0.000 0.435 131 K N -0.429 120.075 120.400 0.172 0.000 2.057 131 K HA -0.194 4.126 4.320 0.000 0.000 0.207 131 K C 1.846 178.570 176.600 0.206 0.000 1.049 131 K CA 1.728 58.157 56.287 0.238 0.000 0.931 131 K CB -0.109 32.504 32.500 0.189 0.000 0.714 131 K HN 0.517 nan 8.250 nan 0.000 0.440 132 E N 0.269 120.550 120.200 0.135 0.000 2.051 132 E HA -0.190 4.160 4.350 0.000 0.000 0.192 132 E C 2.228 178.892 176.600 0.107 0.000 0.991 132 E CA 1.139 57.596 56.400 0.095 0.000 0.799 132 E CB -0.063 29.677 29.700 0.068 0.000 0.748 132 E HN 0.294 nan 8.360 nan 0.000 0.449 133 R N -0.048 120.527 120.500 0.125 0.000 2.096 133 R HA -0.161 4.179 4.340 0.000 0.000 0.235 133 R C 2.096 178.515 176.300 0.198 0.000 1.127 133 R CA 1.399 57.575 56.100 0.126 0.000 0.968 133 R CB -0.319 30.044 30.300 0.104 0.000 0.861 133 R HN 0.296 nan 8.270 nan 0.000 0.440 134 W N 2.306 123.611 121.300 0.008 0.000 2.381 134 W HA -0.118 4.542 4.660 0.000 0.000 0.301 134 W C 1.447 177.967 176.519 0.002 0.000 1.205 134 W CA 1.172 58.519 57.345 0.003 0.000 1.285 134 W CB -0.263 29.197 29.460 0.001 0.000 1.133 134 W HN 0.064 nan 8.180 nan 0.000 0.521 135 E N -0.296 119.932 120.200 0.046 0.000 2.150 135 E HA -0.135 4.216 4.350 0.000 0.000 0.193 135 E C 2.189 178.755 176.600 -0.056 0.000 0.985 135 E CA 1.184 57.517 56.400 -0.111 0.000 0.814 135 E CB -0.523 29.139 29.700 -0.063 0.000 0.752 135 E HN 0.220 nan 8.360 nan 0.000 0.466 136 A N 1.419 124.247 122.820 0.013 0.000 2.178 136 A HA -0.120 4.200 4.320 0.000 0.000 0.218 136 A C 0.990 178.582 177.584 0.013 0.000 1.157 136 A CA 0.799 52.845 52.037 0.015 0.000 0.689 136 A CB -0.084 18.938 19.000 0.037 0.000 0.787 136 A HN 0.050 nan 8.150 nan 0.000 0.465 137 E N 0.000 120.210 120.200 0.017 0.000 2.725 137 E HA 0.000 4.350 4.350 0.000 0.000 0.291 137 E CA 0.000 56.414 56.400 0.023 0.000 0.976 137 E CB 0.000 29.754 29.700 0.090 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440