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 1rha_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.016 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.364 122.575 120.200 0.018 0.000 2.290 2 E HA 0.090 4.449 4.350 0.015 0.000 0.277 2 E C -0.349 176.268 176.600 0.028 0.000 1.035 2 E CA -0.224 56.190 56.400 0.023 0.000 0.873 2 E CB 0.770 30.484 29.700 0.023 0.000 1.029 2 E HN 0.575 nan 8.360 nan 0.000 0.419 3 T N 1.215 115.788 114.554 0.032 0.000 2.813 3 T HA 0.286 4.645 4.350 0.015 0.000 0.297 3 T C 1.233 175.963 174.700 0.049 0.000 1.036 3 T CA -0.123 61.998 62.100 0.034 0.000 1.044 3 T CB 1.542 70.427 68.868 0.030 0.000 0.993 3 T HN 0.472 nan 8.240 nan 0.000 0.535 4 A N 1.565 124.415 122.820 0.049 0.000 1.877 4 A HA 0.161 4.489 4.320 0.015 0.000 0.216 4 A C 2.706 180.355 177.584 0.108 0.000 1.186 4 A CA 1.942 54.022 52.037 0.071 0.000 0.620 4 A CB -1.602 17.427 19.000 0.049 0.000 0.822 4 A HN 1.322 nan 8.150 nan 0.000 0.443 5 A N -0.350 122.515 122.820 0.075 0.000 1.972 5 A HA 0.164 4.493 4.320 0.015 0.000 0.219 5 A C 2.458 180.135 177.584 0.156 0.000 1.169 5 A CA 2.084 54.173 52.037 0.088 0.000 0.635 5 A CB -0.879 18.133 19.000 0.019 0.000 0.810 5 A HN 1.023 nan 8.150 nan 0.000 0.446 6 A N -0.221 122.664 122.820 0.109 0.000 1.873 6 A HA -0.117 4.212 4.320 0.015 0.000 0.215 6 A C 2.119 179.763 177.584 0.100 0.000 1.186 6 A CA 1.859 53.951 52.037 0.092 0.000 0.616 6 A CB -0.444 18.590 19.000 0.057 0.000 0.823 6 A HN 0.519 nan 8.150 nan 0.000 0.442 7 K N -1.436 119.025 120.400 0.101 0.000 2.147 7 K HA -0.162 4.167 4.320 0.015 0.000 0.205 7 K C 1.739 178.396 176.600 0.094 0.000 1.049 7 K CA 1.555 57.886 56.287 0.074 0.000 0.936 7 K CB -0.328 32.216 32.500 0.073 0.000 0.722 7 K HN 0.430 nan 8.250 nan 0.000 0.446 8 F N 2.246 122.234 119.950 0.064 0.000 2.075 8 F HA -0.195 4.328 4.527 -0.008 0.000 0.297 8 F C 1.858 177.723 175.800 0.107 0.000 1.113 8 F CA 1.832 59.915 58.000 0.139 0.000 1.218 8 F CB -0.103 38.965 39.000 0.113 0.000 0.984 8 F HN 0.098 nan 8.300 nan 0.000 0.472 9 E N 0.099 120.433 120.200 0.223 0.000 2.085 9 E HA -0.298 4.061 4.350 0.015 0.000 0.194 9 E C 2.319 178.893 176.600 -0.043 0.000 0.994 9 E CA 1.442 57.904 56.400 0.103 0.000 0.801 9 E CB -0.498 29.284 29.700 0.138 0.000 0.743 9 E HN 0.463 nan 8.360 nan 0.000 0.453 10 R N 1.126 121.603 120.500 -0.039 0.000 2.081 10 R HA -0.164 4.185 4.340 0.015 0.000 0.235 10 R C 2.231 178.433 176.300 -0.163 0.000 1.131 10 R CA 1.561 57.622 56.100 -0.065 0.000 0.960 10 R CB 0.039 30.315 30.300 -0.041 0.000 0.856 10 R HN 0.160 nan 8.270 nan 0.000 0.436 11 Q N -1.632 117.963 119.800 -0.342 0.000 2.269 11 Q HA -0.055 4.294 4.340 0.015 0.000 0.201 11 Q C 0.877 176.170 176.000 -1.177 0.000 0.946 11 Q CA 0.831 56.217 55.803 -0.696 0.000 0.877 11 Q CB 0.505 28.742 28.738 -0.834 0.000 0.963 11 Q HN 0.554 nan 8.270 nan 0.000 0.472 12 H N -2.163 116.510 119.070 -0.662 0.000 3.360 12 H HA 0.229 4.781 4.556 -0.007 0.000 0.262 12 H C -0.076 174.997 175.328 -0.425 0.000 1.149 12 H CA -0.006 55.559 56.048 -0.805 0.000 1.181 12 H CB 0.892 30.009 29.762 -1.075 0.000 1.564 12 H HN 0.108 nan 8.280 nan 0.000 0.565 13 M N 1.285 120.819 119.600 -0.111 0.000 2.209 13 M HA 0.213 4.702 4.480 0.015 0.000 0.355 13 M C -0.493 175.870 176.300 0.105 0.000 1.171 13 M CA -0.163 55.152 55.300 0.025 0.000 1.069 13 M CB 1.624 34.255 32.600 0.052 0.000 1.622 13 M HN -0.018 nan 8.290 nan 0.000 0.459 14 D N 0.947 121.375 120.400 0.046 0.000 2.586 14 D HA 0.295 4.944 4.640 0.015 0.000 0.254 14 D C 0.061 176.380 176.300 0.033 0.000 1.248 14 D CA -0.046 53.962 54.000 0.013 0.000 0.843 14 D CB 0.748 41.515 40.800 -0.055 0.000 1.332 14 D HN 0.432 nan 8.370 nan 0.000 0.523 15 S N -0.276 115.460 115.700 0.060 0.000 2.489 15 S HA -0.110 4.369 4.470 0.015 0.000 0.228 15 S C 1.982 176.631 174.600 0.082 0.000 0.995 15 S CA 0.751 58.998 58.200 0.078 0.000 0.934 15 S CB 0.036 63.274 63.200 0.063 0.000 0.771 15 S HN 0.539 nan 8.310 nan 0.000 0.522 16 S N 1.631 117.376 115.700 0.074 0.000 2.474 16 S HA -0.035 4.444 4.470 0.015 0.000 0.235 16 S C 0.928 175.570 174.600 0.069 0.000 0.997 16 S CA 0.780 59.016 58.200 0.059 0.000 0.949 16 S CB -0.578 62.647 63.200 0.041 0.000 0.766 16 S HN 0.598 nan 8.310 nan 0.000 0.517 17 T N -3.075 111.550 114.554 0.119 0.000 2.906 17 T HA 0.617 4.976 4.350 0.015 0.000 0.295 17 T C 0.450 175.184 174.700 0.056 0.000 1.075 17 T CA -0.439 61.706 62.100 0.075 0.000 1.005 17 T CB 1.655 70.565 68.868 0.070 0.000 1.136 17 T HN -0.105 nan 8.240 nan 0.000 0.498 18 S N 0.081 115.720 115.700 -0.100 0.000 2.458 18 S HA 0.602 5.081 4.470 0.015 0.000 0.223 18 S C 0.660 175.007 174.600 -0.421 0.000 1.019 18 S CA 0.465 58.573 58.200 -0.154 0.000 0.937 18 S CB -0.406 62.730 63.200 -0.106 0.000 0.788 18 S HN 1.160 nan 8.310 nan 0.000 0.511 19 A N -0.023 122.393 122.820 -0.673 0.000 2.564 19 A HA 0.766 5.094 4.320 0.015 0.000 0.291 19 A C -1.052 176.003 177.584 -0.881 0.000 1.102 19 A CA -0.301 51.211 52.037 -0.875 0.000 0.660 19 A CB 0.162 18.912 19.000 -0.418 0.000 1.283 19 A HN 0.433 nan 8.150 nan 0.000 0.430 20 A N 0.555 122.919 122.820 -0.761 0.000 2.520 20 A HA 0.465 4.793 4.320 0.015 0.000 0.245 20 A C 1.375 178.709 177.584 -0.415 0.000 1.072 20 A CA 0.564 52.092 52.037 -0.849 0.000 0.761 20 A CB -0.322 18.348 19.000 -0.550 0.000 1.004 20 A HN 2.035 nan 8.150 nan 0.000 0.499 21 S N 1.475 117.023 115.700 -0.253 0.000 2.453 21 S HA 0.143 4.621 4.470 0.015 0.000 0.231 21 S C 0.780 175.369 174.600 -0.017 0.000 1.005 21 S CA 0.729 58.888 58.200 -0.069 0.000 0.949 21 S CB -0.594 62.628 63.200 0.037 0.000 0.774 21 S HN 1.963 nan 8.310 nan 0.000 0.510 22 S N 0.135 115.848 115.700 0.023 0.000 2.661 22 S HA 0.470 4.949 4.470 0.015 0.000 0.268 22 S C 0.347 174.981 174.600 0.057 0.000 1.162 22 S CA -0.127 58.093 58.200 0.033 0.000 0.817 22 S CB 0.772 63.997 63.200 0.041 0.000 1.141 22 S HN 0.409 nan 8.310 nan 0.000 0.477 23 S N -0.169 115.559 115.700 0.047 0.000 2.607 23 S HA 0.075 4.554 4.470 0.015 0.000 0.224 23 S C 0.851 175.502 174.600 0.085 0.000 0.969 23 S CA 0.659 58.896 58.200 0.060 0.000 0.927 23 S CB -0.909 62.316 63.200 0.041 0.000 0.772 23 S HN 0.736 nan 8.310 nan 0.000 0.533 24 N N -0.358 118.393 118.700 0.084 0.000 2.236 24 N HA 0.058 4.807 4.740 0.015 0.000 0.196 24 N C 1.003 176.560 175.510 0.078 0.000 1.114 24 N CA -0.172 52.921 53.050 0.072 0.000 0.859 24 N CB 0.013 38.524 38.487 0.040 0.000 0.982 24 N HN 0.511 nan 8.380 nan 0.000 0.493 25 Y N 1.021 121.307 120.300 -0.024 0.000 2.165 25 Y HA -0.297 4.261 4.550 0.013 0.000 0.286 25 Y C 2.355 178.199 175.900 -0.093 0.000 1.155 25 Y CA 1.757 59.819 58.100 -0.064 0.000 1.164 25 Y CB -0.473 37.952 38.460 -0.058 0.000 0.978 25 Y HN 0.140 nan 8.280 nan 0.000 0.513 26 c N 0.888 119.480 118.600 -0.014 0.000 2.429 26 c HA -0.188 4.391 4.570 0.015 0.000 0.277 26 c C 2.541 176.540 174.090 -0.151 0.000 1.262 26 c CA 1.345 57.607 56.329 -0.111 0.000 1.733 26 c CB -1.371 41.187 42.510 0.080 0.000 2.010 26 c HN 0.646 nan 8.230 nan 0.000 0.483 27 N N 0.703 119.399 118.700 -0.007 0.000 2.043 27 N HA -0.149 4.600 4.740 0.015 0.000 0.193 27 N C 1.793 177.263 175.510 -0.067 0.000 1.037 27 N CA 1.460 54.538 53.050 0.045 0.000 0.851 27 N CB -0.565 37.961 38.487 0.065 0.000 1.027 27 N HN 0.647 nan 8.380 nan 0.000 0.422 28 Q N -0.363 119.349 119.800 -0.146 0.000 2.020 28 Q HA 0.014 4.363 4.340 0.015 0.000 0.202 28 Q C 1.969 177.794 176.000 -0.291 0.000 0.982 28 Q CA 1.069 56.757 55.803 -0.193 0.000 0.838 28 Q CB -0.062 28.560 28.738 -0.195 0.000 0.899 28 Q HN 0.266 nan 8.270 nan 0.000 0.423 29 M N -0.301 118.987 119.600 -0.520 0.000 2.213 29 M HA -0.073 4.416 4.480 0.015 0.000 0.263 29 M C 1.830 177.937 176.300 -0.322 0.000 1.062 29 M CA 1.246 56.162 55.300 -0.640 0.000 1.105 29 M CB -0.457 31.323 32.600 -1.365 0.000 1.385 29 M HN 0.309 nan 8.290 nan 0.000 0.417 30 M N -0.742 118.720 119.600 -0.231 0.000 2.562 30 M HA -0.089 4.400 4.480 0.015 0.000 0.257 30 M C 1.865 178.132 176.300 -0.056 0.000 1.099 30 M CA 1.000 56.222 55.300 -0.131 0.000 1.099 30 M CB -0.916 31.509 32.600 -0.293 0.000 1.427 30 M HN 0.149 nan 8.290 nan 0.000 0.489 31 K N 0.673 121.028 120.400 -0.076 0.000 2.128 31 K HA -0.018 4.311 4.320 0.015 0.000 0.202 31 K C 2.089 178.654 176.600 -0.058 0.000 1.050 31 K CA 1.533 57.790 56.287 -0.049 0.000 0.966 31 K CB -0.193 32.274 32.500 -0.056 0.000 0.759 31 K HN 0.165 nan 8.250 nan 0.000 0.454 32 S N 0.241 115.885 115.700 -0.093 0.000 2.400 32 S HA -0.142 4.337 4.470 0.015 0.000 0.232 32 S C 1.238 175.805 174.600 -0.055 0.000 1.025 32 S CA 0.840 58.988 58.200 -0.086 0.000 0.993 32 S CB -0.256 62.862 63.200 -0.137 0.000 0.808 32 S HN 0.357 nan 8.310 nan 0.000 0.478 33 R N 1.162 121.639 120.500 -0.038 0.000 3.039 33 R HA 0.406 4.755 4.340 0.015 0.000 0.336 33 R C -0.156 176.133 176.300 -0.018 0.000 1.258 33 R CA 0.014 56.098 56.100 -0.026 0.000 1.125 33 R CB -0.333 29.954 30.300 -0.021 0.000 1.427 33 R HN 0.271 nan 8.270 nan 0.000 0.588 34 N N 0.029 118.720 118.700 -0.014 0.000 2.714 34 N HA -0.207 4.542 4.740 0.015 0.000 0.250 34 N C 0.361 175.876 175.510 0.007 0.000 1.117 34 N CA 0.648 53.699 53.050 0.002 0.000 0.719 34 N CB -1.163 37.327 38.487 0.005 0.000 1.081 34 N HN 0.370 nan 8.380 nan 0.000 0.557 35 L N -0.855 120.365 121.223 -0.005 0.000 2.131 35 L HA -0.101 4.248 4.340 0.015 0.000 0.210 35 L C 1.744 178.629 176.870 0.026 0.000 1.092 35 L CA 1.862 56.694 54.840 -0.013 0.000 0.759 35 L CB -0.307 41.730 42.059 -0.037 0.000 0.903 35 L HN 0.430 nan 8.230 nan 0.000 0.435 36 T N -3.881 110.710 114.554 0.061 0.000 3.258 36 T HA 0.102 4.461 4.350 0.015 0.000 0.263 36 T C 1.292 176.112 174.700 0.200 0.000 0.983 36 T CA -0.518 61.665 62.100 0.138 0.000 0.907 36 T CB -0.010 68.960 68.868 0.170 0.000 1.096 36 T HN 0.339 nan 8.240 nan 0.000 0.556 37 K N 0.809 121.290 120.400 0.136 0.000 2.211 37 K HA -0.126 4.203 4.320 0.015 0.000 0.204 37 K C 0.693 177.422 176.600 0.216 0.000 1.047 37 K CA 1.633 58.011 56.287 0.153 0.000 0.935 37 K CB -0.015 32.532 32.500 0.078 0.000 0.728 37 K HN 0.221 nan 8.250 nan 0.000 0.452 38 D N 0.057 120.535 120.400 0.131 0.000 2.415 38 D HA 0.086 4.735 4.640 0.015 0.000 0.269 38 D C 0.216 176.385 176.300 -0.219 0.000 1.099 38 D CA 0.204 54.176 54.000 -0.046 0.000 0.865 38 D CB 0.682 41.449 40.800 -0.055 0.000 1.359 38 D HN 0.321 nan 8.370 nan 0.000 0.506 39 R N -0.765 119.726 120.500 -0.015 0.000 2.733 39 R HA 0.526 4.875 4.340 0.015 0.000 0.272 39 R C -1.397 174.979 176.300 0.127 0.000 1.029 39 R CA -0.666 55.422 56.100 -0.020 0.000 0.888 39 R CB 0.501 30.773 30.300 -0.046 0.000 1.251 39 R HN -0.152 nan 8.270 nan 0.000 0.464 40 c N 1.800 120.474 118.600 0.124 0.000 2.168 40 c HA 0.341 4.920 4.570 0.015 0.000 0.333 40 c C 0.523 174.709 174.090 0.160 0.000 1.106 40 c CA -0.610 55.825 56.329 0.176 0.000 1.574 40 c CB -0.539 42.016 42.510 0.074 0.000 2.055 40 c HN 0.676 nan 8.230 nan 0.000 0.473 41 K N 4.587 125.116 120.400 0.215 0.000 2.472 41 K HA 0.021 4.350 4.320 0.015 0.000 0.280 41 K C -0.993 175.751 176.600 0.239 0.000 1.028 41 K CA -0.663 55.724 56.287 0.166 0.000 1.045 41 K CB 0.873 33.434 32.500 0.100 0.000 0.902 41 K HN 0.374 nan 8.250 nan 0.000 0.478 42 P HA -0.148 nan 4.420 nan 0.000 0.215 42 P C -0.151 177.264 177.300 0.191 0.000 1.157 42 P CA 1.000 64.177 63.100 0.128 0.000 0.874 42 P CB 0.206 31.954 31.700 0.080 0.000 0.790 43 V N -0.575 119.433 119.914 0.158 0.000 2.733 43 V HA 0.489 4.618 4.120 0.015 0.000 0.306 43 V C -0.785 175.337 176.094 0.046 0.000 1.084 43 V CA -0.614 61.762 62.300 0.127 0.000 0.905 43 V CB 1.837 33.723 31.823 0.104 0.000 1.010 43 V HN -0.003 nan 8.190 nan 0.000 0.424 44 N N 1.247 119.919 118.700 -0.046 0.000 2.406 44 N HA 0.616 5.365 4.740 0.015 0.000 0.283 44 N C -1.148 174.173 175.510 -0.315 0.000 1.074 44 N CA -0.229 52.688 53.050 -0.221 0.000 0.916 44 N CB 2.311 40.570 38.487 -0.379 0.000 1.639 44 N HN 0.676 nan 8.380 nan 0.000 0.485 45 T N 2.602 116.882 114.554 -0.456 0.000 2.823 45 T HA 0.518 4.877 4.350 0.015 0.000 0.279 45 T C -0.916 173.358 174.700 -0.711 0.000 0.998 45 T CA -0.186 61.570 62.100 -0.574 0.000 0.994 45 T CB 0.328 68.588 68.868 -1.013 0.000 0.960 45 T HN 0.234 nan 8.240 nan 0.000 0.448 46 F N 1.559 121.337 119.950 -0.286 0.000 2.458 46 F HA 0.550 5.095 4.527 0.031 0.000 0.336 46 F C -0.021 175.571 175.800 -0.348 0.000 1.114 46 F CA -1.015 56.812 58.000 -0.289 0.000 0.987 46 F CB 1.524 40.402 39.000 -0.204 0.000 1.130 46 F HN 0.181 nan 8.300 nan 0.000 0.458 47 V N 3.564 123.395 119.914 -0.139 0.000 2.347 47 V HA 0.203 4.332 4.120 0.015 0.000 0.280 47 V C 0.004 176.025 176.094 -0.121 0.000 1.021 47 V CA -0.819 61.438 62.300 -0.073 0.000 0.847 47 V CB 0.771 32.632 31.823 0.063 0.000 0.990 47 V HN 0.672 nan 8.190 nan 0.000 0.444 48 H N 4.306 123.421 119.070 0.074 0.000 2.640 48 H HA 0.444 5.011 4.556 0.018 0.000 0.220 48 H C -0.247 175.107 175.328 0.043 0.000 1.852 48 H CA -0.139 55.936 56.048 0.045 0.000 1.275 48 H CB 0.319 30.077 29.762 -0.007 0.000 1.675 48 H HN 0.627 nan 8.280 nan 0.000 0.523 49 E N 0.742 121.014 120.200 0.120 0.000 2.429 49 E HA 0.171 4.530 4.350 0.015 0.000 0.276 49 E C -0.107 176.542 176.600 0.082 0.000 0.953 49 E CA -0.752 55.706 56.400 0.096 0.000 0.787 49 E CB 1.892 31.646 29.700 0.091 0.000 1.307 49 E HN 0.360 nan 8.360 nan 0.000 0.458 50 S N 0.163 115.904 115.700 0.068 0.000 2.573 50 S HA 0.010 4.489 4.470 0.015 0.000 0.277 50 S C 1.200 175.842 174.600 0.070 0.000 1.346 50 S CA -0.445 57.791 58.200 0.061 0.000 1.034 50 S CB 0.532 63.761 63.200 0.047 0.000 0.879 50 S HN 0.549 nan 8.310 nan 0.000 0.528 51 L N 2.484 123.749 121.223 0.070 0.000 2.083 51 L HA 0.052 4.401 4.340 0.015 0.000 0.209 51 L C 2.569 179.473 176.870 0.056 0.000 1.083 51 L CA 2.268 57.157 54.840 0.083 0.000 0.752 51 L CB -1.520 40.588 42.059 0.081 0.000 0.899 51 L HN 0.955 nan 8.230 nan 0.000 0.433 52 A N -0.762 122.082 122.820 0.040 0.000 1.908 52 A HA -0.243 4.085 4.320 0.015 0.000 0.218 52 A C 2.027 179.623 177.584 0.020 0.000 1.181 52 A CA 2.024 54.075 52.037 0.024 0.000 0.627 52 A CB -0.817 18.196 19.000 0.022 0.000 0.818 52 A HN 0.549 nan 8.150 nan 0.000 0.445 53 D N -0.513 119.906 120.400 0.033 0.000 2.178 53 D HA -0.068 4.581 4.640 0.015 0.000 0.202 53 D C 2.021 178.337 176.300 0.027 0.000 0.974 53 D CA 1.369 55.389 54.000 0.032 0.000 0.841 53 D CB -0.130 40.697 40.800 0.044 0.000 0.953 53 D HN 0.275 nan 8.370 nan 0.000 0.478 54 V N 0.931 120.874 119.914 0.047 0.000 2.535 54 V HA -0.150 3.979 4.120 0.015 0.000 0.246 54 V C 2.356 178.434 176.094 -0.026 0.000 1.045 54 V CA 1.138 63.471 62.300 0.055 0.000 1.058 54 V CB -0.375 31.543 31.823 0.159 0.000 0.689 54 V HN 0.138 nan 8.190 nan 0.000 0.461 55 Q N 0.203 119.981 119.800 -0.037 0.000 2.224 55 Q HA -0.059 4.289 4.340 0.015 0.000 0.203 55 Q C 2.351 178.280 176.000 -0.118 0.000 0.970 55 Q CA 1.351 57.090 55.803 -0.107 0.000 0.865 55 Q CB -0.328 28.363 28.738 -0.078 0.000 0.922 55 Q HN 0.652 nan 8.270 nan 0.000 0.445 56 A N 0.636 123.410 122.820 -0.077 0.000 2.019 56 A HA -0.108 4.220 4.320 0.015 0.000 0.219 56 A C 2.250 179.749 177.584 -0.141 0.000 1.164 56 A CA 0.937 52.923 52.037 -0.084 0.000 0.644 56 A CB -0.456 18.521 19.000 -0.039 0.000 0.805 56 A HN 0.204 nan 8.150 nan 0.000 0.449 57 V N -0.929 118.898 119.914 -0.145 0.000 2.720 57 V HA -0.294 3.835 4.120 0.015 0.000 0.256 57 V C 2.272 178.198 176.094 -0.279 0.000 1.082 57 V CA 1.728 63.921 62.300 -0.178 0.000 1.101 57 V CB -1.178 30.581 31.823 -0.107 0.000 0.693 57 V HN 0.709 nan 8.190 nan 0.000 0.479 58 c N 0.788 119.162 118.600 -0.377 0.000 2.466 58 c HA -0.018 4.560 4.570 0.015 0.000 0.283 58 c C 2.395 175.999 174.090 -0.811 0.000 1.472 58 c CA 1.049 56.950 56.329 -0.713 0.000 1.765 58 c CB -1.567 40.633 42.510 -0.516 0.000 1.724 58 c HN 0.730 nan 8.230 nan 0.000 0.560 59 S N -1.565 113.878 115.700 -0.429 0.000 2.663 59 S HA 0.233 4.712 4.470 0.015 0.000 0.243 59 S C 0.379 174.867 174.600 -0.188 0.000 1.009 59 S CA -0.391 57.658 58.200 -0.252 0.000 0.988 59 S CB 0.015 63.139 63.200 -0.127 0.000 0.896 59 S HN 0.693 nan 8.310 nan 0.000 0.502 60 Q N 1.446 121.095 119.800 -0.253 0.000 3.076 60 Q HA 0.381 4.729 4.340 0.015 0.000 0.212 60 Q C -0.304 175.640 176.000 -0.093 0.000 1.168 60 Q CA -0.746 54.759 55.803 -0.496 0.000 0.333 60 Q CB 0.239 28.447 28.738 -0.883 0.000 5.777 60 Q HN 0.288 nan 8.270 nan 0.000 0.315 61 K N 2.613 122.961 120.400 -0.086 0.000 2.292 61 K HA 0.050 4.378 4.320 0.015 0.000 0.290 61 K C -0.531 176.082 176.600 0.022 0.000 1.083 61 K CA 0.026 56.377 56.287 0.106 0.000 0.918 61 K CB 0.045 32.622 32.500 0.129 0.000 1.089 61 K HN 0.382 nan 8.250 nan 0.000 0.473 62 N N 3.927 122.586 118.700 -0.067 0.000 2.468 62 N HA 0.043 4.791 4.740 0.015 0.000 0.265 62 N C -0.559 174.768 175.510 -0.304 0.000 1.199 62 N CA -0.228 52.523 53.050 -0.499 0.000 0.928 62 N CB 0.721 38.982 38.487 -0.377 0.000 1.059 62 N HN 0.365 nan 8.380 nan 0.000 0.467 63 V N 0.438 120.142 119.914 -0.351 0.000 3.141 63 V HA 0.844 4.973 4.120 0.015 0.000 0.312 63 V C -0.208 175.778 176.094 -0.180 0.000 1.157 63 V CA -1.144 61.039 62.300 -0.195 0.000 1.041 63 V CB 1.022 32.761 31.823 -0.139 0.000 1.071 63 V HN 0.705 nan 8.190 nan 0.000 0.441 64 A N 0.635 123.387 122.820 -0.113 0.000 2.340 64 A HA 0.635 4.964 4.320 0.015 0.000 0.268 64 A C 0.380 177.924 177.584 -0.068 0.000 1.100 64 A CA -0.174 51.813 52.037 -0.082 0.000 0.803 64 A CB 0.069 19.036 19.000 -0.054 0.000 1.043 64 A HN 1.200 nan 8.150 nan 0.000 0.488 65 c N 0.944 119.517 118.600 -0.044 0.000 2.580 65 c HA 0.236 4.815 4.570 0.015 0.000 0.371 65 c C 1.940 176.031 174.090 0.002 0.000 1.308 65 c CA -0.481 55.844 56.329 -0.007 0.000 2.428 65 c CB 0.347 42.877 42.510 0.033 0.000 2.529 65 c HN 1.033 nan 8.230 nan 0.000 0.657 66 K N 1.471 121.887 120.400 0.026 0.000 2.209 66 K HA -0.137 4.191 4.320 0.015 0.000 0.204 66 K C 1.397 178.009 176.600 0.020 0.000 1.048 66 K CA 1.649 57.949 56.287 0.023 0.000 0.940 66 K CB -0.154 32.370 32.500 0.040 0.000 0.729 66 K HN 0.743 nan 8.250 nan 0.000 0.451 67 N N -0.546 118.167 118.700 0.021 0.000 2.398 67 N HA 0.011 4.760 4.740 0.015 0.000 0.188 67 N C 0.999 176.505 175.510 -0.006 0.000 1.122 67 N CA 0.959 54.011 53.050 0.004 0.000 0.866 67 N CB 0.758 39.239 38.487 -0.011 0.000 0.970 67 N HN 0.222 nan 8.380 nan 0.000 0.462 68 G N -0.902 107.893 108.800 -0.008 0.000 2.278 68 G HA2 -0.257 3.712 3.960 0.015 0.000 0.210 68 G HA3 -0.257 3.712 3.960 0.015 0.000 0.210 68 G C -0.178 174.710 174.900 -0.019 0.000 1.000 68 G CA -0.106 44.986 45.100 -0.014 0.000 0.635 68 G HN 0.450 nan 8.290 nan 0.000 0.495 69 Q N 0.712 120.501 119.800 -0.019 0.000 2.421 69 Q HA 0.457 4.806 4.340 0.015 0.000 0.255 69 Q C 1.138 177.121 176.000 -0.029 0.000 1.013 69 Q CA 1.001 56.792 55.803 -0.019 0.000 0.895 69 Q CB 0.583 29.310 28.738 -0.018 0.000 1.271 69 Q HN 0.485 nan 8.270 nan 0.000 0.460 70 T N -1.851 112.686 114.554 -0.029 0.000 3.308 70 T HA 0.117 4.476 4.350 0.015 0.000 0.270 70 T C 0.111 174.772 174.700 -0.065 0.000 0.992 70 T CA -0.627 61.438 62.100 -0.060 0.000 0.931 70 T CB -0.221 68.615 68.868 -0.053 0.000 1.142 70 T HN 0.629 nan 8.240 nan 0.000 0.525 71 N N 0.348 119.036 118.700 -0.019 0.000 2.380 71 N HA 0.171 4.920 4.740 0.015 0.000 0.255 71 N C -0.388 175.133 175.510 0.018 0.000 1.158 71 N CA -0.394 52.699 53.050 0.072 0.000 0.878 71 N CB -0.514 38.058 38.487 0.143 0.000 1.138 71 N HN 0.306 nan 8.380 nan 0.000 0.509 72 c N 0.340 118.840 118.600 -0.167 0.000 2.399 72 c HA 0.623 5.202 4.570 0.015 0.000 0.348 72 c C -0.778 173.010 174.090 -0.503 0.000 1.183 72 c CA -0.371 55.866 56.329 -0.154 0.000 2.023 72 c CB 0.140 42.587 42.510 -0.103 0.000 2.361 72 c HN 0.417 nan 8.230 nan 0.000 0.521 73 Y N 0.521 120.763 120.300 -0.096 0.000 2.457 73 Y HA 0.472 5.028 4.550 0.009 0.000 0.343 73 Y C -0.086 175.737 175.900 -0.129 0.000 0.994 73 Y CA -0.428 57.609 58.100 -0.104 0.000 1.031 73 Y CB 1.226 39.617 38.460 -0.115 0.000 1.246 73 Y HN 0.608 nan 8.280 nan 0.000 0.449 74 Q N 2.098 121.904 119.800 0.011 0.000 2.293 74 Q HA 0.515 4.864 4.340 0.015 0.000 0.261 74 Q C -0.558 175.449 176.000 0.011 0.000 0.960 74 Q CA -0.855 54.944 55.803 -0.007 0.000 0.882 74 Q CB 1.281 30.004 28.738 -0.025 0.000 1.275 74 Q HN 0.804 nan 8.270 nan 0.000 0.445 75 S N 3.117 118.849 115.700 0.052 0.000 2.562 75 S HA 0.039 4.518 4.470 0.015 0.000 0.281 75 S C 0.579 175.325 174.600 0.243 0.000 1.333 75 S CA -0.420 57.818 58.200 0.063 0.000 1.052 75 S CB 0.379 63.630 63.200 0.086 0.000 0.884 75 S HN 0.653 nan 8.310 nan 0.000 0.506 76 Y N 2.411 122.801 120.300 0.149 0.000 2.128 76 Y HA -0.050 4.510 4.550 0.018 0.000 0.284 76 Y C 1.917 177.954 175.900 0.228 0.000 1.154 76 Y CA 0.884 59.076 58.100 0.152 0.000 1.149 76 Y CB -1.014 37.499 38.460 0.089 0.000 0.976 76 Y HN 0.914 nan 8.280 nan 0.000 0.505 77 S N -1.662 114.212 115.700 0.289 0.000 2.798 77 S HA 0.528 5.007 4.470 0.015 0.000 0.312 77 S C 0.030 174.488 174.600 -0.237 0.000 1.122 77 S CA -0.489 57.746 58.200 0.059 0.000 0.949 77 S CB 1.557 64.786 63.200 0.048 0.000 1.235 77 S HN 0.216 nan 8.310 nan 0.000 0.552 78 T N -1.065 113.263 114.554 -0.378 0.000 2.882 78 T HA 0.649 5.008 4.350 0.015 0.000 0.287 78 T C -0.222 174.412 174.700 -0.111 0.000 1.014 78 T CA -0.582 61.308 62.100 -0.349 0.000 1.049 78 T CB 0.031 68.726 68.868 -0.288 0.000 1.001 78 T HN 0.615 nan 8.240 nan 0.000 0.525 79 M N 1.412 120.983 119.600 -0.049 0.000 2.619 79 M HA 0.394 4.882 4.480 0.015 0.000 0.297 79 M C -0.006 176.325 176.300 0.051 0.000 1.229 79 M CA -0.897 54.419 55.300 0.026 0.000 0.860 79 M CB 2.683 35.325 32.600 0.070 0.000 1.741 79 M HN 0.745 nan 8.290 nan 0.000 0.462 80 S N 2.474 118.220 115.700 0.075 0.000 2.481 80 S HA 0.582 5.061 4.470 0.015 0.000 0.276 80 S C -0.755 173.966 174.600 0.202 0.000 1.247 80 S CA -0.557 57.700 58.200 0.095 0.000 1.053 80 S CB -0.415 62.819 63.200 0.056 0.000 0.925 80 S HN 0.482 nan 8.310 nan 0.000 0.491 81 I N 2.018 122.704 120.570 0.193 0.000 3.042 81 I HA 0.768 4.947 4.170 0.015 0.000 0.310 81 I C -0.851 175.390 176.117 0.206 0.000 1.117 81 I CA -0.638 60.785 61.300 0.204 0.000 1.003 81 I CB 2.551 40.623 38.000 0.121 0.000 1.228 81 I HN 0.336 nan 8.210 nan 0.000 0.443 82 T N 1.779 116.444 114.554 0.186 0.000 2.949 82 T HA 0.273 4.632 4.350 0.015 0.000 0.300 82 T C -1.314 173.474 174.700 0.147 0.000 0.988 82 T CA -0.348 61.868 62.100 0.193 0.000 0.993 82 T CB 0.895 69.928 68.868 0.276 0.000 0.984 82 T HN 0.739 nan 8.240 nan 0.000 0.442 83 D N 2.332 122.796 120.400 0.106 0.000 2.295 83 D HA 0.231 4.880 4.640 0.015 0.000 0.248 83 D C -0.625 175.743 176.300 0.112 0.000 1.154 83 D CA -0.309 53.734 54.000 0.071 0.000 0.857 83 D CB 0.802 41.645 40.800 0.072 0.000 1.117 83 D HN 0.489 nan 8.370 nan 0.000 0.468 84 c N 5.298 123.950 118.600 0.087 0.000 2.271 84 c HA 0.483 5.061 4.570 0.015 0.000 0.323 84 c C 0.436 174.653 174.090 0.211 0.000 1.245 84 c CA -0.813 55.583 56.329 0.111 0.000 1.548 84 c CB -0.159 42.301 42.510 -0.084 0.000 2.214 84 c HN 0.514 nan 8.230 nan 0.000 0.477 85 R N 1.916 122.601 120.500 0.309 0.000 2.393 85 R HA 0.306 4.655 4.340 0.015 0.000 0.315 85 R C -0.064 176.390 176.300 0.258 0.000 0.952 85 R CA -0.263 56.004 56.100 0.278 0.000 0.842 85 R CB 1.052 31.439 30.300 0.147 0.000 1.163 85 R HN 0.852 nan 8.270 nan 0.000 0.450 86 E N 2.509 122.780 120.200 0.118 0.000 2.414 86 E HA -0.026 4.333 4.350 0.015 0.000 0.263 86 E C -0.291 176.216 176.600 -0.156 0.000 1.000 86 E CA 0.141 56.336 56.400 -0.340 0.000 0.914 86 E CB 0.768 30.251 29.700 -0.361 0.000 0.948 86 E HN 0.608 nan 8.360 nan 0.000 0.444 87 T N 0.902 115.343 114.554 -0.188 0.000 2.892 87 T HA 0.485 4.844 4.350 0.015 0.000 0.280 87 T C 1.261 175.908 174.700 -0.089 0.000 1.004 87 T CA -0.261 61.784 62.100 -0.091 0.000 0.950 87 T CB 1.159 69.994 68.868 -0.055 0.000 1.309 87 T HN 0.464 nan 8.240 nan 0.000 0.592 88 G N 0.702 109.472 108.800 -0.051 0.000 2.771 88 G HA2 -0.175 3.794 3.960 0.015 0.000 0.214 88 G HA3 -0.175 3.794 3.960 0.015 0.000 0.214 88 G C 1.573 176.447 174.900 -0.043 0.000 1.331 88 G CA 0.887 45.964 45.100 -0.038 0.000 0.812 88 G HN 0.762 nan 8.290 nan 0.000 0.628 89 S N 0.680 116.358 115.700 -0.037 0.000 2.592 89 S HA 0.021 4.500 4.470 0.015 0.000 0.256 89 S C 1.294 175.871 174.600 -0.039 0.000 0.974 89 S CA 0.224 58.406 58.200 -0.031 0.000 0.963 89 S CB -0.375 62.811 63.200 -0.024 0.000 0.750 89 S HN 0.312 nan 8.310 nan 0.000 0.538 90 S N 1.480 117.144 115.700 -0.061 0.000 2.552 90 S HA 0.210 4.688 4.470 0.015 0.000 0.289 90 S C 0.136 174.725 174.600 -0.020 0.000 1.304 90 S CA 0.093 58.253 58.200 -0.065 0.000 1.063 90 S CB 0.396 63.528 63.200 -0.115 0.000 0.848 90 S HN 0.306 nan 8.310 nan 0.000 0.499 91 K N 3.604 124.005 120.400 0.001 0.000 2.761 91 K HA 0.213 4.541 4.320 0.015 0.000 0.257 91 K C -1.366 175.266 176.600 0.055 0.000 1.053 91 K CA -0.517 55.788 56.287 0.030 0.000 1.035 91 K CB 0.168 32.675 32.500 0.012 0.000 1.267 91 K HN 0.547 nan 8.250 nan 0.000 0.505 92 Y N 5.246 125.536 120.300 -0.017 0.000 2.904 92 Y HA 0.047 4.606 4.550 0.016 0.000 0.336 92 Y C -1.365 174.532 175.900 -0.004 0.000 1.263 92 Y CA -0.534 57.563 58.100 -0.006 0.000 1.547 92 Y CB 0.831 39.289 38.460 -0.003 0.000 1.272 92 Y HN 0.566 nan 8.280 nan 0.000 0.596 93 P HA -0.007 nan 4.420 nan 0.000 0.253 93 P C -0.928 176.147 177.300 -0.375 0.000 1.260 93 P CA 0.571 63.091 63.100 -0.967 0.000 0.800 93 P CB 0.213 31.413 31.700 -0.833 0.000 1.162 94 N N 0.631 119.223 118.700 -0.179 0.000 3.083 94 N HA 0.104 4.852 4.740 0.015 0.000 0.260 94 N C -0.197 175.296 175.510 -0.029 0.000 1.163 94 N CA -0.208 52.795 53.050 -0.079 0.000 1.060 94 N CB 0.003 38.453 38.487 -0.062 0.000 1.345 94 N HN 0.083 nan 8.380 nan 0.000 0.515 95 c N 1.226 119.832 118.600 0.011 0.000 2.662 95 c HA 0.431 5.010 4.570 0.015 0.000 0.420 95 c C 1.186 175.259 174.090 -0.027 0.000 1.314 95 c CA -0.612 55.721 56.329 0.007 0.000 1.963 95 c CB -0.636 41.975 42.510 0.168 0.000 2.686 95 c HN 0.604 nan 8.230 nan 0.000 0.609 96 A N 3.203 125.894 122.820 -0.214 0.000 2.318 96 A HA 0.801 5.130 4.320 0.015 0.000 0.317 96 A C -1.276 176.078 177.584 -0.383 0.000 1.159 96 A CA -0.316 51.628 52.037 -0.156 0.000 0.799 96 A CB 0.539 19.481 19.000 -0.097 0.000 1.194 96 A HN 0.824 nan 8.150 nan 0.000 0.479 97 Y N 0.616 120.931 120.300 0.025 0.000 2.512 97 Y HA 0.558 5.114 4.550 0.010 0.000 0.348 97 Y C 0.117 176.043 175.900 0.043 0.000 0.990 97 Y CA -0.871 57.251 58.100 0.037 0.000 1.033 97 Y CB 2.258 40.746 38.460 0.046 0.000 1.259 97 Y HN 0.665 nan 8.280 nan 0.000 0.461 98 K N 1.066 121.596 120.400 0.217 0.000 2.227 98 K HA 0.406 4.735 4.320 0.015 0.000 0.280 98 K C -0.838 175.866 176.600 0.174 0.000 1.041 98 K CA -0.134 56.243 56.287 0.149 0.000 0.905 98 K CB 0.774 33.336 32.500 0.103 0.000 1.068 98 K HN 0.626 nan 8.250 nan 0.000 0.470 99 T N 4.038 118.681 114.554 0.148 0.000 2.743 99 T HA 0.277 4.636 4.350 0.015 0.000 0.293 99 T C -0.779 173.983 174.700 0.103 0.000 0.945 99 T CA -0.300 61.890 62.100 0.150 0.000 1.030 99 T CB 0.673 69.636 68.868 0.158 0.000 0.912 99 T HN 0.580 nan 8.240 nan 0.000 0.483 100 T N 3.986 118.601 114.554 0.102 0.000 2.930 100 T HA 0.313 4.672 4.350 0.015 0.000 0.313 100 T C -0.379 174.355 174.700 0.056 0.000 1.019 100 T CA -0.739 61.403 62.100 0.070 0.000 1.004 100 T CB 1.348 70.259 68.868 0.072 0.000 0.987 100 T HN 0.429 nan 8.240 nan 0.000 0.456 101 Q N 2.546 122.357 119.800 0.019 0.000 2.267 101 Q HA 0.730 5.078 4.340 0.015 0.000 0.255 101 Q C -0.921 175.083 176.000 0.007 0.000 0.923 101 Q CA -0.242 55.556 55.803 -0.010 0.000 0.925 101 Q CB 0.876 29.567 28.738 -0.078 0.000 1.195 101 Q HN 0.876 nan 8.270 nan 0.000 0.417 102 A N 4.011 126.844 122.820 0.020 0.000 2.604 102 A HA 0.609 4.938 4.320 0.015 0.000 0.295 102 A C -1.486 176.117 177.584 0.032 0.000 1.067 102 A CA -0.941 51.113 52.037 0.028 0.000 0.683 102 A CB 1.458 20.487 19.000 0.048 0.000 1.281 102 A HN 0.774 nan 8.150 nan 0.000 0.407 103 N N 1.014 119.727 118.700 0.021 0.000 2.501 103 N HA 0.540 5.289 4.740 0.015 0.000 0.245 103 N C -0.821 174.696 175.510 0.010 0.000 0.974 103 N CA -0.138 52.918 53.050 0.009 0.000 0.941 103 N CB 0.923 39.405 38.487 -0.008 0.000 1.122 103 N HN 0.531 nan 8.380 nan 0.000 0.507 104 K N 0.762 121.171 120.400 0.014 0.000 2.522 104 K HA 0.357 4.685 4.320 0.015 0.000 0.275 104 K C -0.915 175.677 176.600 -0.014 0.000 1.006 104 K CA -0.827 55.478 56.287 0.029 0.000 0.890 104 K CB 1.747 34.310 32.500 0.106 0.000 1.475 104 K HN 0.490 nan 8.250 nan 0.000 0.441 105 H N 1.343 120.452 119.070 0.066 0.000 2.629 105 H HA 0.278 4.842 4.556 0.013 0.000 0.357 105 H C 0.207 175.562 175.328 0.044 0.000 1.121 105 H CA -0.026 56.054 56.048 0.054 0.000 1.406 105 H CB 0.941 30.727 29.762 0.040 0.000 1.456 105 H HN 0.474 nan 8.280 nan 0.000 0.579 106 I N -0.205 120.443 120.570 0.130 0.000 2.693 106 I HA 0.531 4.709 4.170 0.015 0.000 0.303 106 I C -0.654 175.378 176.117 -0.141 0.000 1.025 106 I CA -1.054 60.240 61.300 -0.010 0.000 1.086 106 I CB 1.987 40.025 38.000 0.064 0.000 1.268 106 I HN 0.338 nan 8.210 nan 0.000 0.440 107 I N 5.602 125.952 120.570 -0.368 0.000 2.418 107 I HA 0.502 4.681 4.170 0.015 0.000 0.287 107 I C -0.420 175.385 176.117 -0.520 0.000 1.008 107 I CA -0.934 60.171 61.300 -0.325 0.000 1.104 107 I CB 1.873 39.731 38.000 -0.236 0.000 1.264 107 I HN 0.549 nan 8.210 nan 0.000 0.438 108 V N 2.579 122.301 119.914 -0.319 0.000 2.914 108 V HA 0.937 5.065 4.120 0.015 0.000 0.314 108 V C -0.116 175.903 176.094 -0.125 0.000 1.084 108 V CA -0.720 61.405 62.300 -0.290 0.000 0.963 108 V CB 1.779 33.452 31.823 -0.251 0.000 1.025 108 V HN 0.751 nan 8.190 nan 0.000 0.432 109 A N 1.904 124.687 122.820 -0.062 0.000 2.301 109 A HA 0.791 5.120 4.320 0.015 0.000 0.312 109 A C -0.122 177.389 177.584 -0.122 0.000 1.182 109 A CA -0.344 51.713 52.037 0.033 0.000 0.826 109 A CB 0.479 19.599 19.000 0.201 0.000 1.134 109 A HN 1.183 nan 8.150 nan 0.000 0.501 110 c N 1.348 119.841 118.600 -0.179 0.000 2.614 110 c HA 0.895 5.473 4.570 0.015 0.000 0.320 110 c C -0.061 173.705 174.090 -0.541 0.000 1.200 110 c CA -0.516 55.492 56.329 -0.535 0.000 1.700 110 c CB 1.009 42.949 42.510 -0.950 0.000 2.275 110 c HN 0.970 nan 8.230 nan 0.000 0.492 111 E N 0.045 119.902 120.200 -0.571 0.000 2.416 111 E HA 0.579 4.938 4.350 0.015 0.000 0.280 111 E C -0.227 176.345 176.600 -0.045 0.000 1.055 111 E CA -0.333 55.959 56.400 -0.179 0.000 0.825 111 E CB 1.823 31.496 29.700 -0.046 0.000 1.312 111 E HN 1.354 nan 8.360 nan 0.000 0.452 112 G N 1.614 110.501 108.800 0.144 0.000 2.681 112 G HA2 -0.243 3.726 3.960 0.015 0.000 0.220 112 G HA3 -0.243 3.726 3.960 0.015 0.000 0.220 112 G C -0.869 174.120 174.900 0.148 0.000 1.353 112 G CA -0.162 45.007 45.100 0.114 0.000 0.872 112 G HN 0.669 nan 8.290 nan 0.000 0.557 113 N N 1.087 119.832 118.700 0.075 0.000 2.576 113 N HA 0.462 5.210 4.740 0.015 0.000 0.269 113 N C -1.926 173.604 175.510 0.035 0.000 1.058 113 N CA -0.990 52.095 53.050 0.058 0.000 0.860 113 N CB 1.314 39.822 38.487 0.035 0.000 1.249 113 N HN 0.722 nan 8.380 nan 0.000 0.525 114 P HA -0.006 nan 4.420 nan 0.000 0.269 114 P C -1.082 176.260 177.300 0.070 0.000 1.209 114 P CA -0.003 63.122 63.100 0.041 0.000 0.776 114 P CB 0.710 32.418 31.700 0.015 0.000 0.876 115 Y N 3.072 123.329 120.300 -0.072 0.000 2.613 115 Y HA 0.310 4.873 4.550 0.022 0.000 0.354 115 Y C 0.283 176.102 175.900 -0.135 0.000 1.063 115 Y CA -0.277 57.765 58.100 -0.096 0.000 1.384 115 Y CB -0.216 38.180 38.460 -0.107 0.000 1.199 115 Y HN 0.259 nan 8.280 nan 0.000 0.517 116 V N 3.949 123.680 119.914 -0.305 0.000 3.126 116 V HA 0.783 4.911 4.120 0.015 0.000 0.314 116 V C -2.916 172.896 176.094 -0.469 0.000 1.138 116 V CA -3.390 58.706 62.300 -0.340 0.000 1.034 116 V CB 1.943 33.646 31.823 -0.201 0.000 1.075 116 V HN 0.471 nan 8.190 nan 0.000 0.442 117 P HA 0.334 nan 4.420 nan 0.000 0.276 117 P C 0.393 177.249 177.300 -0.740 0.000 1.235 117 P CA 0.186 62.811 63.100 -0.793 0.000 0.772 117 P CB 1.135 32.101 31.700 -1.224 0.000 0.871 118 V N -0.080 119.605 119.914 -0.382 0.000 3.562 118 V HA 0.341 4.470 4.120 0.015 0.000 0.270 118 V C 0.228 176.485 176.094 0.271 0.000 1.418 118 V CA 0.405 62.692 62.300 -0.023 0.000 1.033 118 V CB -0.953 30.863 31.823 -0.012 0.000 0.820 118 V HN 0.631 nan 8.190 nan 0.000 0.441 119 H N -0.578 118.564 119.070 0.120 0.000 2.961 119 H HA 0.636 5.219 4.556 0.046 0.000 0.371 119 H C -1.862 173.602 175.328 0.227 0.000 1.190 119 H CA -1.085 55.105 56.048 0.237 0.000 1.138 119 H CB 1.987 31.815 29.762 0.110 0.000 1.816 119 H HN 0.095 nan 8.280 nan 0.000 0.551 120 F N 3.871 123.592 119.950 -0.381 0.000 2.391 120 F HA 0.231 4.755 4.527 -0.004 0.000 0.359 120 F C 0.344 175.681 175.800 -0.771 0.000 1.122 120 F CA -0.231 57.439 58.000 -0.549 0.000 1.120 120 F CB 1.131 39.577 39.000 -0.923 0.000 1.142 120 F HN 0.827 nan 8.300 nan 0.000 0.483 121 D N 3.567 123.393 120.400 -0.956 0.000 2.259 121 D HA 0.388 5.037 4.640 0.015 0.000 0.216 121 D C -0.309 175.804 176.300 -0.313 0.000 0.961 121 D CA 1.077 54.719 54.000 -0.597 0.000 0.878 121 D CB 0.480 41.079 40.800 -0.335 0.000 1.009 121 D HN 0.594 nan 8.370 nan 0.000 0.490 122 A N -1.055 121.478 122.820 -0.479 0.000 2.567 122 A HA 0.553 4.881 4.320 0.015 0.000 0.291 122 A C -1.477 176.039 177.584 -0.114 0.000 1.048 122 A CA -0.396 51.564 52.037 -0.128 0.000 0.661 122 A CB 0.831 19.791 19.000 -0.067 0.000 1.288 122 A HN 0.144 nan 8.150 nan 0.000 0.424 123 S N -0.047 115.738 115.700 0.143 0.000 2.519 123 S HA 0.814 5.293 4.470 0.015 0.000 0.309 123 S C -0.125 174.548 174.600 0.120 0.000 1.100 123 S CA 0.013 58.325 58.200 0.187 0.000 1.059 123 S CB 0.771 64.144 63.200 0.289 0.000 1.008 123 S HN 2.236 nan 8.310 nan 0.000 0.478 124 V N 0.000 119.985 119.914 0.119 0.000 2.409 124 V HA 0.000 4.129 4.120 0.015 0.000 0.244 124 V CA 0.000 62.363 62.300 0.105 0.000 1.235 124 V CB 0.000 31.852 31.823 0.048 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556