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 1nfd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSVTQTEGLV TVTEGLPVKL NcTYQTTYLI AFFWYVQYLN EAPQVLLKSS DATA SEQUENCE TDNKRTEHQX GFHATLHKSS SSFHLQKSSA QLSDSALYYc ALSEXXXXGG DATA SEQUENCE NYKYVFGAGT RLKVIAHIQN PEPAVYQLKX XDPRSQDSTL cLFTDFDSQI DATA SEQUENCE NVPKTMESGT FITDKTVLDM KAMDSKSNGA IAWSNQTSFT cQDIFKETXX DATA SEQUENCE XXNATYPSSD VPC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.043 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.816 40.800 0.026 0.000 0.688 2 S N -1.720 114.014 115.700 0.057 0.000 2.597 2 S HA 0.560 5.030 4.470 0.000 0.000 0.274 2 S C -1.824 172.830 174.600 0.090 0.000 1.132 2 S CA -0.897 57.343 58.200 0.066 0.000 0.835 2 S CB 1.510 64.744 63.200 0.057 0.000 1.092 2 S HN 0.827 nan 8.310 nan 0.000 0.457 3 V N 2.029 121.995 119.914 0.086 0.000 2.327 3 V HA 0.690 4.810 4.120 0.000 0.000 0.272 3 V C 0.104 176.252 176.094 0.089 0.000 1.019 3 V CA 0.571 62.933 62.300 0.104 0.000 0.814 3 V CB 0.380 32.233 31.823 0.051 0.000 1.040 3 V HN 1.348 nan 8.190 nan 0.000 0.440 4 T N 5.488 120.097 114.554 0.090 0.000 2.889 4 T HA 0.672 5.022 4.350 0.000 0.000 0.291 4 T C -0.370 174.384 174.700 0.090 0.000 0.995 4 T CA -0.122 62.025 62.100 0.078 0.000 1.092 4 T CB 1.244 70.148 68.868 0.061 0.000 0.954 4 T HN 1.029 nan 8.240 nan 0.000 0.506 5 Q N 2.095 121.944 119.800 0.082 0.000 2.456 5 Q HA 0.434 4.774 4.340 0.000 0.000 0.284 5 Q C -0.964 175.082 176.000 0.077 0.000 1.061 5 Q CA -1.152 54.711 55.803 0.099 0.000 0.799 5 Q CB 0.708 29.524 28.738 0.129 0.000 1.445 5 Q HN 0.602 nan 8.270 nan 0.000 0.411 6 T N 1.674 116.270 114.554 0.070 0.000 2.781 6 T HA -0.106 4.244 4.350 0.000 0.000 0.270 6 T C 0.485 175.213 174.700 0.047 0.000 1.022 6 T CA 1.080 63.206 62.100 0.044 0.000 1.144 6 T CB 0.139 69.028 68.868 0.037 0.000 1.039 6 T HN 0.633 nan 8.240 nan 0.000 0.494 7 E N 1.398 121.618 120.200 0.033 0.000 2.364 7 E HA 0.135 4.485 4.350 0.000 0.000 0.196 7 E C 1.747 178.363 176.600 0.026 0.000 0.990 7 E CA -0.046 56.372 56.400 0.030 0.000 0.886 7 E CB 0.183 29.899 29.700 0.026 0.000 0.866 7 E HN 0.767 nan 8.360 nan 0.000 0.493 8 G N 1.362 110.177 108.800 0.024 0.000 2.518 8 G HA2 0.101 4.061 3.960 0.000 0.000 0.284 8 G HA3 0.101 4.061 3.960 0.000 0.000 0.284 8 G C -0.214 174.703 174.900 0.028 0.000 1.362 8 G CA -0.435 44.678 45.100 0.022 0.000 1.065 8 G HN 0.062 nan 8.290 nan 0.000 0.561 9 L N 0.775 122.014 121.223 0.027 0.000 2.337 9 L HA 0.259 4.599 4.340 0.000 0.000 0.269 9 L C -0.093 176.796 176.870 0.031 0.000 1.018 9 L CA -0.443 54.417 54.840 0.035 0.000 0.876 9 L CB 1.460 43.539 42.059 0.034 0.000 1.236 9 L HN 0.193 nan 8.230 nan 0.000 0.436 10 V N 2.263 122.196 119.914 0.031 0.000 2.055 10 V HA 0.051 4.171 4.120 0.000 0.000 0.248 10 V C 0.866 176.977 176.094 0.027 0.000 1.476 10 V CA -0.327 61.985 62.300 0.019 0.000 1.417 10 V CB -0.575 31.249 31.823 0.002 0.000 1.465 10 V HN 0.708 nan 8.190 nan 0.000 0.502 11 T N 2.757 117.329 114.554 0.031 0.000 2.902 11 T HA 0.436 4.786 4.350 0.000 0.000 0.301 11 T C 0.041 174.757 174.700 0.026 0.000 1.012 11 T CA -0.150 61.972 62.100 0.037 0.000 1.151 11 T CB 1.136 70.026 68.868 0.037 0.000 0.946 11 T HN 0.415 nan 8.240 nan 0.000 0.542 12 V N 1.514 121.446 119.914 0.029 0.000 3.049 12 V HA 0.507 4.627 4.120 0.000 0.000 0.309 12 V C 0.146 176.254 176.094 0.023 0.000 1.148 12 V CA -1.247 61.063 62.300 0.017 0.000 0.990 12 V CB 2.202 34.025 31.823 -0.000 0.000 1.039 12 V HN 0.888 nan 8.190 nan 0.000 0.430 13 T N 2.383 116.947 114.554 0.018 0.000 2.856 13 T HA 0.340 4.690 4.350 0.000 0.000 0.292 13 T C 0.024 174.732 174.700 0.014 0.000 0.980 13 T CA -0.408 61.710 62.100 0.030 0.000 1.091 13 T CB 0.551 69.442 68.868 0.038 0.000 0.936 13 T HN 0.931 nan 8.240 nan 0.000 0.503 14 E N 1.562 121.779 120.200 0.028 0.000 2.529 14 E HA 0.325 4.675 4.350 0.000 0.000 0.259 14 E C 1.230 177.814 176.600 -0.027 0.000 0.966 14 E CA 0.076 56.480 56.400 0.007 0.000 0.937 14 E CB -0.017 29.701 29.700 0.030 0.000 0.923 14 E HN 0.847 nan 8.360 nan 0.000 0.468 15 G N 2.844 111.614 108.800 -0.050 0.000 2.850 15 G HA2 -0.276 3.684 3.960 0.000 0.000 0.207 15 G HA3 -0.276 3.684 3.960 0.000 0.000 0.207 15 G C 0.284 175.140 174.900 -0.074 0.000 1.302 15 G CA -0.155 44.903 45.100 -0.070 0.000 0.832 15 G HN 0.455 nan 8.290 nan 0.000 0.543 16 L N 2.598 123.783 121.223 -0.063 0.000 2.483 16 L HA 0.334 4.674 4.340 0.000 0.000 0.277 16 L C -1.760 175.065 176.870 -0.075 0.000 1.248 16 L CA -1.262 53.543 54.840 -0.060 0.000 0.825 16 L CB -0.304 41.730 42.059 -0.043 0.000 1.096 16 L HN 0.192 nan 8.230 nan 0.000 0.512 17 P HA 0.281 nan 4.420 nan 0.000 0.276 17 P C -1.064 176.178 177.300 -0.097 0.000 1.252 17 P CA -0.342 62.702 63.100 -0.093 0.000 0.802 17 P CB 1.123 32.782 31.700 -0.068 0.000 1.035 18 V N 0.142 119.976 119.914 -0.134 0.000 2.914 18 V HA 0.687 4.807 4.120 0.000 0.000 0.314 18 V C -0.369 175.640 176.094 -0.142 0.000 1.084 18 V CA -0.701 61.525 62.300 -0.123 0.000 0.963 18 V CB 1.941 33.690 31.823 -0.124 0.000 1.025 18 V HN 0.507 nan 8.190 nan 0.000 0.432 19 K N 2.836 123.161 120.400 -0.126 0.000 2.635 19 K HA 0.528 4.848 4.320 0.000 0.000 0.266 19 K C -2.108 174.418 176.600 -0.123 0.000 1.033 19 K CA -0.507 55.701 56.287 -0.131 0.000 0.919 19 K CB 1.351 33.803 32.500 -0.081 0.000 1.289 19 K HN 0.717 nan 8.250 nan 0.000 0.463 20 L N 4.526 125.650 121.223 -0.164 0.000 2.301 20 L HA 0.385 4.725 4.340 0.000 0.000 0.278 20 L C -0.259 176.644 176.870 0.054 0.000 1.022 20 L CA -0.981 53.815 54.840 -0.073 0.000 0.854 20 L CB 1.142 43.124 42.059 -0.128 0.000 1.226 20 L HN 0.556 nan 8.230 nan 0.000 0.429 21 N N 2.536 121.190 118.700 -0.078 0.000 2.452 21 N HA 0.079 4.819 4.740 0.000 0.000 0.266 21 N C -0.567 174.938 175.510 -0.008 0.000 1.209 21 N CA 0.143 52.970 53.050 -0.372 0.000 0.929 21 N CB 1.756 39.939 38.487 -0.505 0.000 1.063 21 N HN 0.515 nan 8.380 nan 0.000 0.472 22 c N 2.921 121.686 118.600 0.275 0.000 2.431 22 c HA 0.618 5.188 4.570 0.000 0.000 0.321 22 c C -0.117 174.288 174.090 0.525 0.000 1.202 22 c CA -0.383 56.203 56.329 0.428 0.000 1.398 22 c CB 0.248 43.040 42.510 0.469 0.000 2.047 22 c HN 0.806 nan 8.230 nan 0.000 0.465 23 T N 3.295 118.040 114.554 0.319 0.000 2.876 23 T HA 0.723 5.073 4.350 0.000 0.000 0.289 23 T C -0.827 173.981 174.700 0.179 0.000 1.014 23 T CA -0.459 61.778 62.100 0.228 0.000 0.986 23 T CB 1.341 70.283 68.868 0.123 0.000 1.021 23 T HN 0.968 nan 8.240 nan 0.000 0.458 24 Y N 0.322 120.690 120.300 0.113 0.000 2.631 24 Y HA 0.822 5.372 4.550 0.000 0.000 0.328 24 Y C -0.220 175.718 175.900 0.064 0.000 1.118 24 Y CA -1.609 56.543 58.100 0.087 0.000 1.206 24 Y CB 1.498 40.040 38.460 0.138 0.000 1.337 24 Y HN 0.799 nan 8.280 nan 0.000 0.515 25 Q N 1.301 121.224 119.800 0.206 0.000 2.567 25 Q HA 0.428 4.768 4.340 0.000 0.000 0.233 25 Q C -1.844 174.234 176.000 0.131 0.000 0.833 25 Q CA -0.370 55.489 55.803 0.094 0.000 0.844 25 Q CB 1.369 30.122 28.738 0.026 0.000 1.423 25 Q HN 0.966 nan 8.270 nan 0.000 0.442 26 T N -1.013 113.639 114.554 0.164 0.000 2.924 26 T HA 0.526 4.877 4.350 0.000 0.000 0.291 26 T C 0.725 175.415 174.700 -0.017 0.000 1.045 26 T CA -0.325 61.820 62.100 0.075 0.000 1.015 26 T CB 1.698 70.619 68.868 0.089 0.000 1.103 26 T HN 0.398 nan 8.240 nan 0.000 0.496 27 T N -1.535 112.931 114.554 -0.146 0.000 3.014 27 T HA 0.226 4.576 4.350 0.000 0.000 0.250 27 T C -0.186 174.253 174.700 -0.435 0.000 1.060 27 T CA 0.336 62.244 62.100 -0.320 0.000 1.040 27 T CB -0.298 68.271 68.868 -0.498 0.000 0.971 27 T HN 0.597 nan 8.240 nan 0.000 0.497 28 Y N 0.624 120.908 120.300 -0.027 0.000 2.567 28 Y HA 0.648 5.198 4.550 0.000 0.000 0.333 28 Y C 0.553 176.421 175.900 -0.055 0.000 1.106 28 Y CA -2.629 55.437 58.100 -0.057 0.000 1.157 28 Y CB 0.777 39.175 38.460 -0.103 0.000 1.277 28 Y HN 0.008 nan 8.280 nan 0.000 0.490 29 L N 0.655 121.957 121.223 0.131 0.000 2.469 29 L HA 0.189 4.529 4.340 0.000 0.000 0.172 29 L C 0.210 177.068 176.870 -0.020 0.000 1.042 29 L CA 0.825 55.693 54.840 0.047 0.000 0.992 29 L CB 0.042 42.120 42.059 0.031 0.000 1.556 29 L HN 0.750 nan 8.230 nan 0.000 0.497 30 I N -1.346 119.047 120.570 -0.294 0.000 5.139 30 I HA 0.416 4.586 4.170 0.000 0.000 0.334 30 I C -0.124 175.868 176.117 -0.208 0.000 1.217 30 I CA 0.302 61.501 61.300 -0.170 0.000 1.448 30 I CB 0.872 38.826 38.000 -0.075 0.000 1.538 30 I HN 0.624 nan 8.210 nan 0.000 0.527 31 A N 0.707 123.219 122.820 -0.514 0.000 2.581 31 A HA 0.706 5.026 4.320 0.000 0.000 0.294 31 A C -2.085 174.616 177.584 -1.472 0.000 1.035 31 A CA -0.339 51.343 52.037 -0.592 0.000 0.684 31 A CB 0.710 19.583 19.000 -0.210 0.000 1.282 31 A HN -0.011 nan 8.150 nan 0.000 0.417 32 F N 0.037 119.249 119.950 -1.229 0.000 2.546 32 F HA 0.896 5.423 4.527 0.000 0.000 0.320 32 F C -0.364 174.419 175.800 -1.696 0.000 1.076 32 F CA -0.683 56.386 58.000 -1.550 0.000 0.928 32 F CB 1.852 40.155 39.000 -1.162 0.000 1.189 32 F HN 0.512 nan 8.300 nan 0.000 0.465 33 F N -0.856 118.739 119.950 -0.592 0.000 2.643 33 F HA 0.591 5.118 4.527 0.000 0.000 0.314 33 F C -1.591 173.990 175.800 -0.365 0.000 1.096 33 F CA -1.687 56.092 58.000 -0.368 0.000 0.953 33 F CB 1.459 40.306 39.000 -0.254 0.000 1.345 33 F HN 0.333 nan 8.300 nan 0.000 0.468 34 W N 1.104 122.473 121.300 0.115 0.000 2.619 34 W HA 0.596 5.256 4.660 0.000 0.000 0.327 34 W C -1.634 174.961 176.519 0.127 0.000 1.027 34 W CA -0.554 56.919 57.345 0.213 0.000 1.233 34 W CB 1.511 31.155 29.460 0.307 0.000 1.370 34 W HN 0.320 nan 8.180 nan 0.000 0.453 35 Y N 2.891 123.460 120.300 0.449 0.000 2.360 35 Y HA 0.560 5.110 4.550 0.000 0.000 0.337 35 Y C -0.127 175.903 175.900 0.216 0.000 1.039 35 Y CA -0.898 57.390 58.100 0.313 0.000 1.109 35 Y CB 1.781 40.423 38.460 0.304 0.000 1.201 35 Y HN 0.064 nan 8.280 nan 0.000 0.458 36 V N 5.352 125.335 119.914 0.115 0.000 2.409 36 V HA 0.378 4.498 4.120 0.000 0.000 0.291 36 V C -0.989 174.861 176.094 -0.407 0.000 1.020 36 V CA -0.450 61.575 62.300 -0.459 0.000 0.848 36 V CB 1.486 32.913 31.823 -0.660 0.000 0.990 36 V HN 0.842 nan 8.190 nan 0.000 0.430 37 Q N 5.669 125.221 119.800 -0.413 0.000 2.400 37 Q HA 0.390 4.730 4.340 0.000 0.000 0.255 37 Q C -1.720 174.105 176.000 -0.292 0.000 1.008 37 Q CA -0.631 55.050 55.803 -0.203 0.000 0.841 37 Q CB 1.024 29.784 28.738 0.036 0.000 1.220 37 Q HN 0.792 nan 8.270 nan 0.000 0.474 38 Y N 2.585 122.875 120.300 -0.016 0.000 2.335 38 Y HA 0.047 4.597 4.550 0.000 0.000 0.331 38 Y C 0.698 176.609 175.900 0.019 0.000 1.094 38 Y CA -0.617 57.483 58.100 0.001 0.000 1.253 38 Y CB 0.606 39.080 38.460 0.022 0.000 1.203 38 Y HN 0.486 nan 8.280 nan 0.000 0.508 39 L N 4.842 126.176 121.223 0.185 0.000 2.742 39 L HA -0.281 4.059 4.340 0.000 0.000 0.297 39 L C 0.461 177.398 176.870 0.111 0.000 1.238 39 L CA 1.094 56.007 54.840 0.121 0.000 0.895 39 L CB -0.334 41.793 42.059 0.114 0.000 1.166 39 L HN 1.030 nan 8.230 nan 0.000 0.494 40 N N 2.038 120.785 118.700 0.079 0.000 2.747 40 N HA -0.177 4.563 4.740 0.000 0.000 0.249 40 N C -0.945 174.606 175.510 0.068 0.000 1.107 40 N CA 1.335 54.423 53.050 0.063 0.000 0.707 40 N CB -0.311 38.210 38.487 0.056 0.000 1.054 40 N HN 0.679 nan 8.380 nan 0.000 0.555 41 E N -1.109 119.140 120.200 0.083 0.000 2.429 41 E HA 0.746 5.096 4.350 0.000 0.000 0.276 41 E C -0.575 176.065 176.600 0.067 0.000 0.953 41 E CA -0.308 56.145 56.400 0.090 0.000 0.787 41 E CB 1.476 31.269 29.700 0.155 0.000 1.307 41 E HN 0.171 nan 8.360 nan 0.000 0.458 42 A N 1.796 124.651 122.820 0.057 0.000 2.304 42 A HA 0.593 4.913 4.320 0.000 0.000 0.271 42 A C -2.270 175.344 177.584 0.049 0.000 1.091 42 A CA -1.181 50.872 52.037 0.027 0.000 0.812 42 A CB -0.279 18.730 19.000 0.015 0.000 1.056 42 A HN 0.237 nan 8.150 nan 0.000 0.489 43 P HA 0.230 nan 4.420 nan 0.000 0.271 43 P C -0.922 176.508 177.300 0.217 0.000 1.233 43 P CA 0.345 63.481 63.100 0.062 0.000 0.764 43 P CB 0.390 32.012 31.700 -0.130 0.000 0.825 44 Q N 1.062 121.026 119.800 0.274 0.000 2.297 44 Q HA 0.565 4.905 4.340 0.000 0.000 0.268 44 Q C -0.603 175.540 176.000 0.239 0.000 1.045 44 Q CA -1.397 54.572 55.803 0.276 0.000 0.861 44 Q CB 1.241 30.096 28.738 0.194 0.000 1.344 44 Q HN 0.100 nan 8.270 nan 0.000 0.452 45 V N 2.036 121.962 119.914 0.020 0.000 2.614 45 V HA -0.021 4.099 4.120 0.000 0.000 0.291 45 V C 0.396 176.493 176.094 0.005 0.000 1.049 45 V CA 0.103 62.263 62.300 -0.234 0.000 1.038 45 V CB 0.921 32.599 31.823 -0.242 0.000 0.980 45 V HN 0.694 nan 8.190 nan 0.000 0.481 46 L N 5.697 126.956 121.223 0.060 0.000 2.470 46 L HA 0.515 4.855 4.340 0.000 0.000 0.219 46 L C -0.057 176.925 176.870 0.186 0.000 1.071 46 L CA 0.975 55.905 54.840 0.151 0.000 0.850 46 L CB 0.287 42.445 42.059 0.165 0.000 1.040 46 L HN 0.751 nan 8.230 nan 0.000 0.475 47 L N -2.796 118.553 121.223 0.209 0.000 3.285 47 L HA 0.430 4.770 4.340 0.000 0.000 0.232 47 L C -1.252 175.832 176.870 0.357 0.000 0.996 47 L CA -1.124 53.875 54.840 0.264 0.000 1.046 47 L CB 0.350 42.583 42.059 0.290 0.000 1.549 47 L HN 0.077 nan 8.230 nan 0.000 0.427 48 K N 0.909 121.514 120.400 0.342 0.000 2.508 48 K HA 0.966 5.286 4.320 0.000 0.000 0.260 48 K C -1.161 175.640 176.600 0.335 0.000 0.949 48 K CA 0.031 56.549 56.287 0.384 0.000 0.834 48 K CB 2.366 35.171 32.500 0.509 0.000 1.365 48 K HN 1.221 nan 8.250 nan 0.000 0.437 49 S N 0.569 116.449 115.700 0.301 0.000 2.579 49 S HA 0.562 5.032 4.470 0.000 0.000 0.272 49 S C -0.684 174.032 174.600 0.193 0.000 1.141 49 S CA -0.456 57.901 58.200 0.261 0.000 0.843 49 S CB 1.755 65.147 63.200 0.320 0.000 1.122 49 S HN 0.632 nan 8.310 nan 0.000 0.468 50 S N 0.695 116.481 115.700 0.143 0.000 2.691 50 S HA 0.238 4.708 4.470 0.000 0.000 0.258 50 S C 0.564 175.217 174.600 0.088 0.000 1.078 50 S CA 0.381 58.655 58.200 0.122 0.000 1.000 50 S CB 0.406 63.654 63.200 0.081 0.000 0.942 50 S HN 0.991 nan 8.310 nan 0.000 0.521 51 T N 0.355 114.941 114.554 0.053 0.000 2.852 51 T HA 0.378 4.728 4.350 0.000 0.000 0.281 51 T C -0.203 174.473 174.700 -0.041 0.000 0.993 51 T CA -0.402 61.705 62.100 0.011 0.000 0.933 51 T CB 0.451 69.323 68.868 0.006 0.000 1.187 51 T HN -0.117 nan 8.240 nan 0.000 0.559 52 D N 0.579 120.936 120.400 -0.073 0.000 2.894 52 D HA 0.228 4.868 4.640 0.000 0.000 0.248 52 D C -0.143 176.046 176.300 -0.184 0.000 1.291 52 D CA -0.243 53.663 54.000 -0.157 0.000 0.840 52 D CB -0.469 40.258 40.800 -0.122 0.000 1.044 52 D HN 0.381 nan 8.370 nan 0.000 0.484 53 N N 0.353 118.968 118.700 -0.142 0.000 3.061 53 N HA 0.301 5.041 4.740 0.000 0.000 0.346 53 N C -0.867 174.562 175.510 -0.135 0.000 1.392 53 N CA -0.509 52.470 53.050 -0.118 0.000 0.762 53 N CB 1.233 39.687 38.487 -0.056 0.000 1.367 53 N HN -0.093 nan 8.380 nan 0.000 0.607 54 K N 0.559 120.907 120.400 -0.085 0.000 2.207 54 K HA 0.437 4.757 4.320 0.000 0.000 0.255 54 K C -0.811 175.778 176.600 -0.019 0.000 0.941 54 K CA -0.680 55.563 56.287 -0.075 0.000 0.825 54 K CB 1.208 33.658 32.500 -0.082 0.000 1.119 54 K HN 0.358 nan 8.250 nan 0.000 0.430 55 R N 2.002 122.508 120.500 0.010 0.000 2.740 55 R HA 0.483 4.823 4.340 0.000 0.000 0.282 55 R C -1.494 174.866 176.300 0.100 0.000 0.969 55 R CA -0.393 55.751 56.100 0.073 0.000 0.918 55 R CB 2.100 32.478 30.300 0.130 0.000 1.175 55 R HN 0.847 nan 8.270 nan 0.000 0.464 56 T N 2.485 117.108 114.554 0.114 0.000 3.109 56 T HA 0.229 4.579 4.350 0.000 0.000 0.311 56 T C -1.113 173.677 174.700 0.151 0.000 1.011 56 T CA -0.680 61.500 62.100 0.133 0.000 1.026 56 T CB 1.586 70.520 68.868 0.110 0.000 1.047 56 T HN 0.293 nan 8.240 nan 0.000 0.448 57 E N 1.976 122.283 120.200 0.179 0.000 2.063 57 E HA 0.121 4.471 4.350 0.000 0.000 0.265 57 E C 0.835 177.559 176.600 0.207 0.000 0.919 57 E CA -0.449 56.069 56.400 0.197 0.000 0.756 57 E CB 0.490 30.318 29.700 0.213 0.000 1.120 57 E HN 0.691 nan 8.360 nan 0.000 0.414 58 H N 3.113 122.256 119.070 0.121 0.000 2.535 58 H HA -0.168 4.388 4.556 0.000 0.000 0.295 58 H C 0.158 175.552 175.328 0.111 0.000 1.085 58 H CA 1.084 57.189 56.048 0.094 0.000 1.181 58 H CB 0.521 30.322 29.762 0.065 0.000 1.341 58 H HN 0.520 nan 8.280 nan 0.000 0.590 62 F N 1.868 121.752 119.950 -0.109 0.000 2.377 62 F HA 0.736 5.263 4.527 0.000 0.000 0.328 62 F C 0.716 176.464 175.800 -0.087 0.000 1.094 62 F CA -0.405 57.495 58.000 -0.166 0.000 1.093 62 F CB 1.403 40.307 39.000 -0.161 0.000 1.214 62 F HN 0.322 nan 8.300 nan 0.000 0.518 63 H N -0.162 118.938 119.070 0.049 0.000 3.038 63 H HA 0.825 5.381 4.556 0.000 0.000 0.362 63 H C -1.898 173.368 175.328 -0.103 0.000 1.167 63 H CA -1.647 54.386 56.048 -0.025 0.000 1.197 63 H CB 1.224 30.956 29.762 -0.049 0.000 1.840 63 H HN 0.818 nan 8.280 nan 0.000 0.540 64 A N 2.375 125.237 122.820 0.070 0.000 2.491 64 A HA 0.587 4.907 4.320 0.000 0.000 0.293 64 A C -1.150 176.257 177.584 -0.295 0.000 1.047 64 A CA -0.553 51.394 52.037 -0.150 0.000 0.735 64 A CB 1.351 20.101 19.000 -0.416 0.000 1.281 64 A HN 0.780 nan 8.150 nan 0.000 0.398 65 T N 2.584 117.006 114.554 -0.221 0.000 2.823 65 T HA 0.546 4.896 4.350 0.000 0.000 0.279 65 T C 0.057 174.507 174.700 -0.417 0.000 0.998 65 T CA -0.278 61.646 62.100 -0.294 0.000 0.994 65 T CB 1.099 69.879 68.868 -0.146 0.000 0.960 65 T HN 0.871 nan 8.240 nan 0.000 0.448 66 L N 3.185 124.094 121.223 -0.523 0.000 2.439 66 L HA 0.482 4.822 4.340 0.000 0.000 0.261 66 L C -0.464 176.020 176.870 -0.643 0.000 1.153 66 L CA -0.032 54.555 54.840 -0.421 0.000 0.808 66 L CB 0.539 42.425 42.059 -0.288 0.000 1.126 66 L HN 0.666 nan 8.230 nan 0.000 0.460 67 H N 3.687 122.665 119.070 -0.153 0.000 2.750 67 H HA 0.175 4.731 4.556 0.000 0.000 0.261 67 H C -0.081 175.219 175.328 -0.047 0.000 1.387 67 H CA -0.576 55.411 56.048 -0.103 0.000 1.557 67 H CB 0.862 30.553 29.762 -0.119 0.000 1.756 67 H HN 0.749 nan 8.280 nan 0.000 0.580 68 K N 0.815 121.236 120.400 0.035 0.000 2.030 68 K HA -0.246 4.074 4.320 0.000 0.000 0.222 68 K C 2.071 178.729 176.600 0.096 0.000 1.056 68 K CA 2.049 58.407 56.287 0.119 0.000 0.957 68 K CB -0.332 32.218 32.500 0.083 0.000 0.727 68 K HN 0.509 nan 8.250 nan 0.000 0.452 69 S N 1.610 117.349 115.700 0.065 0.000 2.427 69 S HA -0.257 4.213 4.470 0.000 0.000 0.261 69 S C 1.942 176.545 174.600 0.004 0.000 1.091 69 S CA 2.679 60.900 58.200 0.035 0.000 1.251 69 S CB -0.979 62.242 63.200 0.035 0.000 1.160 69 S HN 0.416 nan 8.310 nan 0.000 0.436 70 S N 0.586 116.283 115.700 -0.005 0.000 2.660 70 S HA 0.455 4.925 4.470 0.000 0.000 0.227 70 S C 0.335 174.873 174.600 -0.103 0.000 0.948 70 S CA 0.191 58.360 58.200 -0.051 0.000 0.948 70 S CB -0.407 62.756 63.200 -0.062 0.000 0.779 70 S HN 0.792 nan 8.310 nan 0.000 0.487 71 S N 1.865 117.503 115.700 -0.103 0.000 3.275 71 S HA -0.094 4.376 4.470 0.000 0.000 0.385 71 S C 0.157 174.633 174.600 -0.207 0.000 0.887 71 S CA 0.580 58.572 58.200 -0.348 0.000 1.346 71 S CB -2.007 60.643 63.200 -0.917 0.000 0.955 71 S HN 1.171 nan 8.310 nan 0.000 0.587 72 S N 0.476 116.214 115.700 0.064 0.000 2.537 72 S HA 0.786 5.256 4.470 0.000 0.000 0.270 72 S C -1.116 173.513 174.600 0.048 0.000 1.142 72 S CA -0.991 57.185 58.200 -0.040 0.000 0.870 72 S CB 1.637 64.495 63.200 -0.570 0.000 1.112 72 S HN 0.604 nan 8.310 nan 0.000 0.466 73 F N 2.181 122.158 119.950 0.046 0.000 2.646 73 F HA 0.402 4.929 4.527 0.000 0.000 0.336 73 F C -0.461 175.670 175.800 0.552 0.000 1.437 73 F CA -0.280 57.825 58.000 0.175 0.000 1.142 73 F CB 0.461 39.529 39.000 0.113 0.000 1.530 73 F HN 0.828 nan 8.300 nan 0.000 0.591 74 H N 3.161 122.403 119.070 0.287 0.000 2.580 74 H HA 0.372 4.928 4.556 0.000 0.000 0.322 74 H C -0.575 174.754 175.328 0.001 0.000 1.082 74 H CA -1.053 55.143 56.048 0.246 0.000 1.383 74 H CB 1.731 31.571 29.762 0.130 0.000 1.450 74 H HN 0.318 nan 8.280 nan 0.000 0.505 75 L N 3.620 124.799 121.223 -0.072 0.000 2.334 75 L HA 0.257 4.597 4.340 0.000 0.000 0.277 75 L C -0.552 176.084 176.870 -0.391 0.000 1.075 75 L CA -0.281 54.222 54.840 -0.562 0.000 0.804 75 L CB 1.016 42.162 42.059 -1.523 0.000 1.174 75 L HN 0.827 nan 8.230 nan 0.000 0.438 76 Q N 3.402 122.930 119.800 -0.454 0.000 2.522 76 Q HA 0.584 4.924 4.340 0.000 0.000 0.285 76 Q C -1.638 173.974 176.000 -0.647 0.000 0.982 76 Q CA -1.071 54.462 55.803 -0.449 0.000 0.805 76 Q CB 2.127 30.666 28.738 -0.331 0.000 1.457 76 Q HN 0.528 nan 8.270 nan 0.000 0.394 77 K N 0.571 120.703 120.400 -0.447 0.000 2.588 77 K HA 0.267 4.587 4.320 0.000 0.000 0.250 77 K C 0.021 176.453 176.600 -0.279 0.000 0.972 77 K CA 0.005 56.011 56.287 -0.470 0.000 0.821 77 K CB 1.630 33.646 32.500 -0.807 0.000 1.249 77 K HN 0.826 nan 8.250 nan 0.000 0.442 78 S N 2.023 117.626 115.700 -0.162 0.000 2.354 78 S HA -0.064 4.406 4.470 0.000 0.000 0.219 78 S C 0.843 175.366 174.600 -0.128 0.000 1.035 78 S CA 0.712 58.853 58.200 -0.100 0.000 1.037 78 S CB -0.199 62.973 63.200 -0.047 0.000 0.956 78 S HN 0.390 nan 8.310 nan 0.000 0.428 79 S N 1.323 116.934 115.700 -0.149 0.000 2.508 79 S HA 0.742 5.212 4.470 0.000 0.000 0.284 79 S C -0.417 174.069 174.600 -0.190 0.000 1.192 79 S CA -0.369 57.749 58.200 -0.137 0.000 1.070 79 S CB 1.202 64.338 63.200 -0.107 0.000 1.004 79 S HN 0.786 nan 8.310 nan 0.000 0.493 80 A N 3.917 126.651 122.820 -0.144 0.000 2.318 80 A HA 0.617 4.937 4.320 0.000 0.000 0.317 80 A C -0.525 177.016 177.584 -0.072 0.000 1.159 80 A CA -0.810 51.140 52.037 -0.146 0.000 0.799 80 A CB 0.663 19.599 19.000 -0.107 0.000 1.194 80 A HN 0.788 nan 8.150 nan 0.000 0.479 81 Q N 1.428 121.194 119.800 -0.057 0.000 2.212 81 Q HA 0.486 4.826 4.340 0.000 0.000 0.238 81 Q C 0.676 176.705 176.000 0.048 0.000 0.955 81 Q CA -0.633 55.170 55.803 0.002 0.000 0.906 81 Q CB 1.192 29.939 28.738 0.014 0.000 1.215 81 Q HN 0.697 nan 8.270 nan 0.000 0.478 82 L N 0.525 121.781 121.223 0.054 0.000 2.141 82 L HA -0.188 4.152 4.340 0.000 0.000 0.209 82 L C 2.267 179.205 176.870 0.113 0.000 1.094 82 L CA 1.376 56.261 54.840 0.074 0.000 0.763 82 L CB -0.521 41.570 42.059 0.053 0.000 0.908 82 L HN 0.861 nan 8.230 nan 0.000 0.437 83 S N -0.720 115.043 115.700 0.105 0.000 2.440 83 S HA -0.220 4.250 4.470 0.000 0.000 0.238 83 S C 1.437 176.210 174.600 0.288 0.000 1.010 83 S CA 1.429 59.705 58.200 0.126 0.000 0.972 83 S CB -0.398 62.844 63.200 0.070 0.000 0.774 83 S HN 0.427 nan 8.310 nan 0.000 0.501 84 D N 1.509 122.100 120.400 0.318 0.000 2.310 84 D HA 0.054 4.694 4.640 0.000 0.000 0.212 84 D C 0.387 176.980 176.300 0.487 0.000 0.965 84 D CA 0.430 54.734 54.000 0.507 0.000 0.879 84 D CB -0.427 40.627 40.800 0.424 0.000 0.921 84 D HN 0.351 nan 8.370 nan 0.000 0.510 85 S N 0.418 116.318 115.700 0.333 0.000 2.670 85 S HA 0.315 4.785 4.470 0.000 0.000 0.308 85 S C 0.271 175.035 174.600 0.273 0.000 1.232 85 S CA -0.006 58.355 58.200 0.268 0.000 1.126 85 S CB 0.246 63.559 63.200 0.188 0.000 0.897 85 S HN 0.378 nan 8.310 nan 0.000 0.508 86 A N 3.900 126.846 122.820 0.209 0.000 2.428 86 A HA 0.569 4.889 4.320 0.000 0.000 0.304 86 A C -1.798 175.730 177.584 -0.094 0.000 1.085 86 A CA -0.719 51.298 52.037 -0.033 0.000 0.605 86 A CB 0.603 19.343 19.000 -0.433 0.000 1.393 86 A HN 0.596 nan 8.150 nan 0.000 0.541 87 L N 1.061 122.100 121.223 -0.306 0.000 2.296 87 L HA 0.639 4.979 4.340 0.000 0.000 0.286 87 L C -1.689 174.917 176.870 -0.441 0.000 1.023 87 L CA -0.406 54.293 54.840 -0.234 0.000 0.812 87 L CB 0.986 42.953 42.059 -0.153 0.000 1.223 87 L HN 0.761 nan 8.230 nan 0.000 0.421 88 Y N 3.502 123.729 120.300 -0.122 0.000 2.409 88 Y HA 0.451 5.001 4.550 0.000 0.000 0.339 88 Y C -0.729 175.152 175.900 -0.032 0.000 1.033 88 Y CA -0.538 57.604 58.100 0.071 0.000 1.094 88 Y CB 1.563 40.173 38.460 0.251 0.000 1.210 88 Y HN 0.337 nan 8.280 nan 0.000 0.456 89 Y N 0.893 121.423 120.300 0.384 0.000 2.409 89 Y HA 0.505 5.055 4.550 0.000 0.000 0.343 89 Y C -0.345 175.516 175.900 -0.065 0.000 0.973 89 Y CA -0.976 57.248 58.100 0.206 0.000 1.064 89 Y CB 1.772 40.390 38.460 0.262 0.000 1.207 89 Y HN 0.642 nan 8.280 nan 0.000 0.452 90 c N 3.372 121.848 118.600 -0.207 0.000 2.329 90 c HA 0.959 5.529 4.570 0.000 0.000 0.329 90 c C 0.045 173.963 174.090 -0.287 0.000 1.275 90 c CA -0.029 55.881 56.329 -0.699 0.000 1.726 90 c CB -1.141 40.893 42.510 -0.793 0.000 2.291 90 c HN 0.940 nan 8.230 nan 0.000 0.514 91 A N 4.469 127.063 122.820 -0.377 0.000 2.525 91 A HA 1.008 5.328 4.320 0.000 0.000 0.291 91 A C -1.326 175.890 177.584 -0.612 0.000 1.268 91 A CA -0.259 51.517 52.037 -0.435 0.000 0.712 91 A CB 1.157 19.823 19.000 -0.557 0.000 1.320 91 A HN 1.834 nan 8.150 nan 0.000 0.456 92 L N -3.913 116.835 121.223 -0.792 0.000 3.172 92 L HA 0.733 5.073 4.340 0.000 0.000 0.278 92 L C -0.846 175.520 176.870 -0.839 0.000 0.979 92 L CA -0.241 53.977 54.840 -1.037 0.000 1.017 92 L CB 0.949 42.316 42.059 -1.154 0.000 1.540 92 L HN 1.288 nan 8.230 nan 0.000 0.392 93 S N -1.452 113.846 115.700 -0.670 0.000 2.594 93 S HA 0.844 5.314 4.470 0.000 0.000 0.296 93 S C -0.778 173.648 174.600 -0.291 0.000 1.124 93 S CA -0.226 57.788 58.200 -0.309 0.000 1.011 93 S CB 1.651 64.865 63.200 0.023 0.000 1.016 93 S HN 1.082 nan 8.310 nan 0.000 0.485 100 G N 0.433 108.519 108.800 -1.190 0.000 4.608 100 G HA2 -0.446 3.514 3.960 0.000 0.000 0.352 100 G HA3 -0.446 3.514 3.960 0.000 0.000 0.352 100 G C 1.293 175.559 174.900 -1.057 0.000 1.395 100 G CA 1.350 45.565 45.100 -1.474 0.000 1.148 100 G HN 1.055 nan 8.290 nan 0.000 0.804 101 N N 0.337 118.564 118.700 -0.789 0.000 2.550 101 N HA 0.081 4.821 4.740 0.000 0.000 0.186 101 N C 0.521 176.054 175.510 0.038 0.000 1.110 101 N CA 0.655 53.621 53.050 -0.140 0.000 0.912 101 N CB -0.039 38.519 38.487 0.118 0.000 0.968 101 N HN 0.626 nan 8.380 nan 0.000 0.448 102 Y N -0.888 119.339 120.300 -0.121 0.000 4.469 102 Y HA -0.273 4.277 4.550 0.000 0.000 0.220 102 Y C 0.514 176.423 175.900 0.015 0.000 1.078 102 Y CA 0.458 58.526 58.100 -0.053 0.000 1.881 102 Y CB -1.958 36.474 38.460 -0.048 0.000 1.608 102 Y HN -0.043 nan 8.280 nan 0.000 0.634 103 K N 0.663 121.141 120.400 0.130 0.000 2.489 103 K HA 0.068 4.388 4.320 0.000 0.000 0.278 103 K C -0.600 176.075 176.600 0.124 0.000 1.000 103 K CA 0.260 56.626 56.287 0.131 0.000 1.012 103 K CB 0.006 32.572 32.500 0.110 0.000 0.903 103 K HN 0.256 nan 8.250 nan 0.000 0.485 104 Y N 4.555 124.856 120.300 0.002 0.000 2.944 104 Y HA 0.279 4.829 4.550 0.000 0.000 0.335 104 Y C -0.777 175.054 175.900 -0.115 0.000 1.075 104 Y CA -0.877 57.182 58.100 -0.069 0.000 1.240 104 Y CB 0.429 38.852 38.460 -0.061 0.000 1.167 104 Y HN 0.247 nan 8.280 nan 0.000 0.555 105 V N 5.544 125.355 119.914 -0.171 0.000 2.740 105 V HA 0.027 4.147 4.120 0.000 0.000 0.303 105 V C -0.099 175.854 176.094 -0.236 0.000 1.054 105 V CA 0.339 62.578 62.300 -0.102 0.000 1.106 105 V CB 0.135 31.910 31.823 -0.080 0.000 0.957 105 V HN 0.474 nan 8.190 nan 0.000 0.486 106 F N 1.206 121.160 119.950 0.007 0.000 2.556 106 F HA 0.730 5.257 4.527 0.000 0.000 0.327 106 F C 0.800 176.625 175.800 0.042 0.000 1.059 106 F CA -0.358 57.654 58.000 0.018 0.000 0.953 106 F CB 1.846 40.854 39.000 0.013 0.000 1.227 106 F HN 0.608 nan 8.300 nan 0.000 0.478 107 G N 0.296 109.287 108.800 0.318 0.000 2.425 107 G HA2 0.474 4.434 3.960 0.000 0.000 0.302 107 G HA3 0.474 4.434 3.960 0.000 0.000 0.302 107 G C 0.535 175.593 174.900 0.264 0.000 1.159 107 G CA -0.138 45.084 45.100 0.203 0.000 0.865 107 G HN 0.927 nan 8.290 nan 0.000 0.515 108 A N 0.540 123.455 122.820 0.158 0.000 1.892 108 A HA 0.413 4.733 4.320 0.000 0.000 0.218 108 A C 1.606 179.246 177.584 0.094 0.000 1.188 108 A CA 2.211 54.326 52.037 0.130 0.000 0.631 108 A CB -0.867 18.179 19.000 0.078 0.000 0.822 108 A HN 2.575 nan 8.150 nan 0.000 0.447 109 G N -4.320 104.474 108.800 -0.010 0.000 2.375 109 G HA2 0.418 4.378 3.960 0.000 0.000 0.663 109 G HA3 0.418 4.378 3.960 0.000 0.000 0.663 109 G C -0.726 174.116 174.900 -0.096 0.000 1.391 109 G CA -0.343 44.597 45.100 -0.266 0.000 0.949 109 G HN 0.882 nan 8.290 nan 0.000 0.646 110 T N 0.389 114.902 114.554 -0.068 0.000 3.109 110 T HA 0.601 4.951 4.350 0.000 0.000 0.311 110 T C 0.075 174.820 174.700 0.075 0.000 1.011 110 T CA -0.742 61.386 62.100 0.046 0.000 1.026 110 T CB 1.998 70.943 68.868 0.129 0.000 1.047 110 T HN 0.818 nan 8.240 nan 0.000 0.448 111 R N 2.049 122.581 120.500 0.054 0.000 2.531 111 R HA 0.693 5.033 4.340 0.000 0.000 0.273 111 R C -1.183 175.190 176.300 0.122 0.000 1.070 111 R CA -0.646 55.500 56.100 0.077 0.000 1.112 111 R CB 0.365 30.695 30.300 0.049 0.000 1.049 111 R HN 0.447 nan 8.270 nan 0.000 0.508 112 L N 3.033 124.357 121.223 0.168 0.000 2.446 112 L HA 0.417 4.757 4.340 0.000 0.000 0.268 112 L C -1.525 175.439 176.870 0.155 0.000 0.975 112 L CA -0.251 54.690 54.840 0.168 0.000 0.848 112 L CB 1.480 43.690 42.059 0.251 0.000 1.225 112 L HN 0.714 nan 8.230 nan 0.000 0.410 113 K N 4.739 125.205 120.400 0.110 0.000 2.464 113 K HA 0.580 4.900 4.320 0.000 0.000 0.252 113 K C -1.379 175.273 176.600 0.087 0.000 1.000 113 K CA -0.615 55.733 56.287 0.102 0.000 0.951 113 K CB 1.560 34.109 32.500 0.083 0.000 1.183 113 K HN 0.444 nan 8.250 nan 0.000 0.445 114 V N 6.880 126.852 119.914 0.096 0.000 2.408 114 V HA 0.414 4.534 4.120 0.000 0.000 0.267 114 V C -0.285 175.846 176.094 0.062 0.000 1.047 114 V CA -0.487 61.857 62.300 0.073 0.000 0.937 114 V CB -0.056 31.812 31.823 0.076 0.000 0.999 114 V HN 0.684 nan 8.190 nan 0.000 0.472 115 I N 5.470 126.071 120.570 0.051 0.000 2.532 115 I HA 0.775 4.945 4.170 0.000 0.000 0.292 115 I C 0.747 176.889 176.117 0.041 0.000 1.014 115 I CA -0.335 60.991 61.300 0.044 0.000 1.340 115 I CB 0.983 39.009 38.000 0.043 0.000 1.422 115 I HN 0.716 nan 8.210 nan 0.000 0.528 116 A N 4.079 126.914 122.820 0.025 0.000 2.407 116 A HA 0.160 4.480 4.320 0.000 0.000 0.248 116 A C -0.124 177.486 177.584 0.042 0.000 1.082 116 A CA -0.293 51.759 52.037 0.025 0.000 0.785 116 A CB 0.015 19.005 19.000 -0.017 0.000 1.020 116 A HN 0.926 nan 8.150 nan 0.000 0.489 117 H N 3.061 122.118 119.070 -0.021 0.000 2.640 117 H HA 0.347 4.903 4.556 0.000 0.000 0.297 117 H C -1.262 174.049 175.328 -0.028 0.000 1.073 117 H CA -0.619 55.418 56.048 -0.019 0.000 1.305 117 H CB 0.429 30.182 29.762 -0.015 0.000 1.404 117 H HN 0.325 nan 8.280 nan 0.000 0.459 118 I N 5.495 125.803 120.570 -0.436 0.000 2.304 118 I HA -0.027 4.143 4.170 0.000 0.000 0.291 118 I C 1.236 177.037 176.117 -0.526 0.000 1.018 118 I CA -0.279 60.783 61.300 -0.397 0.000 1.260 118 I CB 1.393 39.258 38.000 -0.226 0.000 1.390 118 I HN 0.732 nan 8.210 nan 0.000 0.475 119 Q N 4.968 124.481 119.800 -0.479 0.000 1.965 119 Q HA -0.024 4.316 4.340 0.000 0.000 0.200 119 Q C 0.039 175.962 176.000 -0.128 0.000 0.981 119 Q CA 1.969 57.600 55.803 -0.286 0.000 0.834 119 Q CB 0.153 28.825 28.738 -0.109 0.000 0.900 119 Q HN 0.498 nan 8.270 nan 0.000 0.426 120 N N 1.125 119.770 118.700 -0.092 0.000 2.696 120 N HA 0.287 5.027 4.740 0.000 0.000 0.246 120 N C -2.706 172.779 175.510 -0.041 0.000 1.057 120 N CA -1.425 51.599 53.050 -0.044 0.000 0.867 120 N CB 1.449 39.926 38.487 -0.016 0.000 1.141 120 N HN 0.110 nan 8.380 nan 0.000 0.517 121 P HA 0.065 nan 4.420 nan 0.000 0.263 121 P C -0.424 176.887 177.300 0.017 0.000 1.195 121 P CA 0.293 63.376 63.100 -0.029 0.000 0.762 121 P CB 0.847 32.541 31.700 -0.010 0.000 0.799 122 E N 3.981 124.190 120.200 0.016 0.000 3.588 122 E HA 0.193 4.543 4.350 0.000 0.000 0.213 122 E C -2.140 174.504 176.600 0.073 0.000 1.168 122 E CA -2.166 54.282 56.400 0.081 0.000 1.254 122 E CB 0.427 30.180 29.700 0.088 0.000 1.302 122 E HN 0.411 nan 8.360 nan 0.000 0.429 123 P HA -0.036 nan 4.420 nan 0.000 0.261 123 P C -0.835 176.450 177.300 -0.025 0.000 1.173 123 P CA 0.405 63.605 63.100 0.167 0.000 0.760 123 P CB 0.978 32.850 31.700 0.286 0.000 0.783 124 A N 2.983 125.703 122.820 -0.167 0.000 2.555 124 A HA 0.536 4.856 4.320 0.000 0.000 0.297 124 A C -0.909 176.235 177.584 -0.733 0.000 1.060 124 A CA -0.594 50.863 52.037 -0.966 0.000 0.710 124 A CB 1.697 19.768 19.000 -1.549 0.000 1.282 124 A HN 0.412 nan 8.150 nan 0.000 0.399 125 V N 0.638 119.992 119.914 -0.933 0.000 2.380 125 V HA 0.827 4.947 4.120 0.000 0.000 0.286 125 V C -1.579 174.133 176.094 -0.636 0.000 1.015 125 V CA -0.627 61.215 62.300 -0.762 0.000 0.834 125 V CB 0.247 31.537 31.823 -0.889 0.000 1.009 125 V HN 0.741 nan 8.190 nan 0.000 0.428 126 Y N 3.659 123.876 120.300 -0.139 0.000 2.387 126 Y HA 0.674 5.224 4.550 0.000 0.000 0.336 126 Y C 0.487 176.381 175.900 -0.009 0.000 1.067 126 Y CA -0.945 57.124 58.100 -0.052 0.000 1.114 126 Y CB 1.679 40.126 38.460 -0.022 0.000 1.208 126 Y HN 0.700 nan 8.280 nan 0.000 0.458 127 Q N 3.450 123.358 119.800 0.178 0.000 2.331 127 Q HA 0.588 4.928 4.340 0.000 0.000 0.257 127 Q C -1.212 174.866 176.000 0.131 0.000 0.957 127 Q CA -0.522 55.366 55.803 0.142 0.000 0.923 127 Q CB 1.019 29.826 28.738 0.116 0.000 1.212 127 Q HN 0.578 nan 8.270 nan 0.000 0.443 128 L N 1.332 122.630 121.223 0.125 0.000 2.400 128 L HA 0.579 4.919 4.340 0.000 0.000 0.264 128 L C 0.202 177.119 176.870 0.078 0.000 1.061 128 L CA -0.846 54.047 54.840 0.088 0.000 0.799 128 L CB 0.690 42.798 42.059 0.082 0.000 1.240 128 L HN 0.512 nan 8.230 nan 0.000 0.461 133 P HA -0.154 nan 4.420 nan 0.000 0.219 133 P C 1.261 178.564 177.300 0.006 0.000 1.146 133 P CA 0.499 63.603 63.100 0.008 0.000 0.808 133 P CB 0.451 32.154 31.700 0.005 0.000 0.779 134 R N 0.582 121.083 120.500 0.002 0.000 2.213 134 R HA 0.091 4.431 4.340 0.000 0.000 0.198 134 R C 1.094 177.396 176.300 0.003 0.000 1.047 134 R CA 0.743 56.843 56.100 -0.000 0.000 0.951 134 R CB -1.419 28.878 30.300 -0.005 0.000 0.730 134 R HN 0.122 nan 8.270 nan 0.000 0.493 135 S N 1.594 117.295 115.700 0.002 0.000 2.549 135 S HA 0.001 4.471 4.470 0.000 0.000 0.279 135 S C 1.190 175.797 174.600 0.012 0.000 1.321 135 S CA -0.251 57.952 58.200 0.005 0.000 1.054 135 S CB 1.318 64.519 63.200 0.002 0.000 0.899 135 S HN 0.214 nan 8.310 nan 0.000 0.497 136 Q N 1.476 121.284 119.800 0.014 0.000 2.197 136 Q HA -0.151 4.189 4.340 0.000 0.000 0.207 136 Q C 0.125 176.140 176.000 0.025 0.000 0.984 136 Q CA 1.253 57.067 55.803 0.019 0.000 0.869 136 Q CB -0.102 28.646 28.738 0.017 0.000 0.906 136 Q HN 0.680 nan 8.270 nan 0.000 0.426 137 D N -0.199 120.217 120.400 0.025 0.000 2.304 137 D HA 0.128 4.768 4.640 0.000 0.000 0.250 137 D C -1.049 175.276 176.300 0.042 0.000 1.107 137 D CA 0.117 54.139 54.000 0.035 0.000 0.885 137 D CB 0.652 41.472 40.800 0.034 0.000 1.192 137 D HN 0.071 nan 8.370 nan 0.000 0.436 138 S N 0.467 116.203 115.700 0.061 0.000 2.862 138 S HA 0.087 4.557 4.470 0.000 0.000 0.148 138 S C -0.765 173.901 174.600 0.109 0.000 0.829 138 S CA -0.987 57.258 58.200 0.073 0.000 0.991 138 S CB -0.431 62.800 63.200 0.053 0.000 1.607 138 S HN 0.234 nan 8.310 nan 0.000 0.474 139 T N 3.641 118.282 114.554 0.146 0.000 3.414 139 T HA 0.365 4.715 4.350 0.000 0.000 0.304 139 T C -0.161 174.689 174.700 0.249 0.000 1.241 139 T CA -0.409 61.797 62.100 0.176 0.000 1.076 139 T CB -0.024 68.945 68.868 0.168 0.000 1.134 139 T HN 0.596 nan 8.240 nan 0.000 0.759 140 L N 2.724 124.079 121.223 0.220 0.000 2.329 140 L HA 0.664 5.004 4.340 0.000 0.000 0.279 140 L C -0.753 176.268 176.870 0.252 0.000 1.014 140 L CA -0.522 54.477 54.840 0.266 0.000 0.814 140 L CB 1.375 43.549 42.059 0.191 0.000 1.257 140 L HN 0.589 nan 8.230 nan 0.000 0.424 141 c N 4.814 123.607 118.600 0.322 0.000 2.698 141 c HA 0.587 5.157 4.570 0.000 0.000 0.309 141 c C -0.318 173.940 174.090 0.281 0.000 1.186 141 c CA -1.031 55.459 56.329 0.268 0.000 1.474 141 c CB 1.746 44.461 42.510 0.341 0.000 2.020 141 c HN 0.695 nan 8.230 nan 0.000 0.474 142 L N 3.125 124.436 121.223 0.147 0.000 2.349 142 L HA 0.710 5.050 4.340 0.000 0.000 0.278 142 L C -1.283 175.641 176.870 0.091 0.000 0.996 142 L CA -0.108 54.853 54.840 0.203 0.000 0.825 142 L CB 0.824 43.037 42.059 0.257 0.000 1.243 142 L HN 0.621 nan 8.230 nan 0.000 0.412 143 F N 4.725 124.661 119.950 -0.023 0.000 2.332 143 F HA 0.695 5.222 4.527 0.000 0.000 0.368 143 F C -0.318 175.688 175.800 0.342 0.000 1.110 143 F CA -0.459 57.514 58.000 -0.045 0.000 1.087 143 F CB 0.816 39.764 39.000 -0.087 0.000 1.235 143 F HN 0.572 nan 8.300 nan 0.000 0.470 144 T N 3.261 117.940 114.554 0.208 0.000 2.888 144 T HA 0.299 4.649 4.350 0.000 0.000 0.288 144 T C -0.654 173.895 174.700 -0.252 0.000 1.063 144 T CA -0.582 61.473 62.100 -0.076 0.000 1.010 144 T CB 1.502 70.386 68.868 0.028 0.000 1.214 144 T HN 0.369 nan 8.240 nan 0.000 0.533 145 D N 0.149 120.314 120.400 -0.392 0.000 2.882 145 D HA -0.149 4.491 4.640 0.000 0.000 0.229 145 D C -0.360 175.750 176.300 -0.317 0.000 1.167 145 D CA 1.026 54.838 54.000 -0.312 0.000 0.759 145 D CB -1.680 39.051 40.800 -0.116 0.000 1.088 145 D HN 0.467 nan 8.370 nan 0.000 0.425 146 F N -0.887 118.856 119.950 -0.345 0.000 2.394 146 F HA 0.553 5.080 4.527 0.000 0.000 0.340 146 F C 0.854 176.521 175.800 -0.223 0.000 1.105 146 F CA -1.887 55.901 58.000 -0.354 0.000 1.124 146 F CB 0.667 39.181 39.000 -0.809 0.000 1.145 146 F HN -0.273 nan 8.300 nan 0.000 0.505 147 D N 1.385 121.815 120.400 0.051 0.000 2.622 147 D HA -0.125 4.515 4.640 0.000 0.000 0.227 147 D C 1.046 177.387 176.300 0.069 0.000 1.159 147 D CA 0.659 54.671 54.000 0.020 0.000 0.865 147 D CB 0.934 41.765 40.800 0.052 0.000 1.207 147 D HN 0.683 nan 8.370 nan 0.000 0.492 148 S N 0.758 116.458 115.700 0.001 0.000 2.660 148 S HA -0.043 4.427 4.470 0.000 0.000 0.223 148 S C 1.038 175.685 174.600 0.078 0.000 0.963 148 S CA 0.158 58.375 58.200 0.029 0.000 0.932 148 S CB -0.043 63.150 63.200 -0.011 0.000 0.775 148 S HN 0.362 nan 8.310 nan 0.000 0.531 149 Q N 0.707 120.558 119.800 0.085 0.000 2.246 149 Q HA 0.279 4.619 4.340 0.000 0.000 0.222 149 Q C 0.366 176.412 176.000 0.077 0.000 0.851 149 Q CA -0.043 55.803 55.803 0.072 0.000 0.945 149 Q CB 0.375 29.145 28.738 0.053 0.000 1.122 149 Q HN 0.629 nan 8.270 nan 0.000 0.508 150 I N -0.186 120.447 120.570 0.105 0.000 2.529 150 I HA 0.247 4.417 4.170 0.000 0.000 0.284 150 I C 0.053 176.193 176.117 0.038 0.000 1.082 150 I CA -0.355 60.988 61.300 0.072 0.000 1.406 150 I CB 0.387 38.434 38.000 0.079 0.000 1.405 150 I HN -0.223 nan 8.210 nan 0.000 0.548 151 N N 5.733 124.445 118.700 0.020 0.000 2.439 151 N HA 0.215 4.955 4.740 0.000 0.000 0.243 151 N C -0.311 175.185 175.510 -0.024 0.000 1.088 151 N CA -0.210 52.840 53.050 0.000 0.000 0.940 151 N CB 1.197 39.683 38.487 -0.003 0.000 1.180 151 N HN 0.445 nan 8.380 nan 0.000 0.505 152 V N 4.451 124.337 119.914 -0.048 0.000 2.763 152 V HA 0.091 4.211 4.120 0.000 0.000 0.306 152 V C -1.291 174.746 176.094 -0.096 0.000 1.059 152 V CA -1.074 61.192 62.300 -0.057 0.000 1.138 152 V CB -0.019 31.768 31.823 -0.061 0.000 0.940 152 V HN 0.507 nan 8.190 nan 0.000 0.489 153 P HA 0.202 nan 4.420 nan 0.000 0.281 153 P C -0.746 176.398 177.300 -0.261 0.000 1.274 153 P CA -0.150 62.836 63.100 -0.191 0.000 0.794 153 P CB 0.571 32.138 31.700 -0.222 0.000 1.201 154 K N -1.311 118.929 120.400 -0.265 0.000 2.508 154 K HA 0.337 4.657 4.320 0.000 0.000 0.260 154 K C -0.468 175.943 176.600 -0.315 0.000 0.949 154 K CA -0.638 55.459 56.287 -0.316 0.000 0.834 154 K CB 1.407 33.774 32.500 -0.222 0.000 1.365 154 K HN 0.324 nan 8.250 nan 0.000 0.437 155 T N 1.488 115.803 114.554 -0.397 0.000 2.939 155 T HA 0.021 4.371 4.350 0.000 0.000 0.319 155 T C 1.278 175.878 174.700 -0.167 0.000 1.082 155 T CA 0.243 62.164 62.100 -0.298 0.000 1.133 155 T CB 0.305 68.999 68.868 -0.290 0.000 1.019 155 T HN 0.450 nan 8.240 nan 0.000 0.548 156 M N 0.411 119.943 119.600 -0.114 0.000 2.338 156 M HA 0.199 4.679 4.480 0.000 0.000 0.276 156 M C 0.637 176.916 176.300 -0.036 0.000 1.057 156 M CA 0.300 55.562 55.300 -0.064 0.000 1.079 156 M CB 0.197 32.769 32.600 -0.047 0.000 1.547 156 M HN 0.775 nan 8.290 nan 0.000 0.549 157 E N 0.814 120.992 120.200 -0.038 0.000 2.446 157 E HA 0.514 4.864 4.350 0.000 0.000 0.276 157 E C -0.918 175.666 176.600 -0.027 0.000 0.969 157 E CA -0.716 55.669 56.400 -0.026 0.000 0.800 157 E CB 1.267 30.953 29.700 -0.023 0.000 1.341 157 E HN -0.004 nan 8.360 nan 0.000 0.460 158 S N -0.706 114.982 115.700 -0.019 0.000 2.606 158 S HA 0.414 4.884 4.470 0.000 0.000 0.257 158 S C 1.312 175.901 174.600 -0.018 0.000 1.327 158 S CA -0.048 58.148 58.200 -0.008 0.000 0.984 158 S CB 0.276 63.472 63.200 -0.007 0.000 0.941 158 S HN 1.253 nan 8.310 nan 0.000 0.576 159 G N -0.308 108.493 108.800 0.002 0.000 2.238 159 G HA2 -0.269 3.691 3.960 0.000 0.000 0.270 159 G HA3 -0.269 3.691 3.960 0.000 0.000 0.270 159 G C 0.216 175.113 174.900 -0.004 0.000 0.977 159 G CA 0.831 45.938 45.100 0.013 0.000 0.639 159 G HN 0.974 nan 8.290 nan 0.000 0.544 160 T N -0.229 114.296 114.554 -0.048 0.000 2.885 160 T HA 0.666 5.016 4.350 0.000 0.000 0.285 160 T C -1.267 173.327 174.700 -0.177 0.000 1.019 160 T CA -0.271 61.751 62.100 -0.131 0.000 1.010 160 T CB 2.139 70.941 68.868 -0.111 0.000 1.022 160 T HN 0.521 nan 8.240 nan 0.000 0.466 161 F N 2.105 121.648 119.950 -0.678 0.000 2.604 161 F HA 0.611 5.138 4.527 0.000 0.000 0.316 161 F C -2.001 173.290 175.800 -0.849 0.000 1.136 161 F CA -1.129 56.393 58.000 -0.797 0.000 0.989 161 F CB 1.118 39.516 39.000 -1.003 0.000 1.258 161 F HN 0.351 nan 8.300 nan 0.000 0.451 162 I N 4.561 124.404 120.570 -1.211 0.000 2.382 162 I HA 0.312 4.482 4.170 0.000 0.000 0.285 162 I C 0.452 176.120 176.117 -0.748 0.000 1.007 162 I CA -0.307 60.488 61.300 -0.840 0.000 1.142 162 I CB 1.727 39.276 38.000 -0.752 0.000 1.289 162 I HN 0.688 nan 8.210 nan 0.000 0.453 163 T N 1.439 115.838 114.554 -0.258 0.000 2.715 163 T HA 0.250 4.600 4.350 0.000 0.000 0.320 163 T C 0.108 174.809 174.700 0.001 0.000 1.046 163 T CA -0.600 61.519 62.100 0.032 0.000 0.983 163 T CB 0.521 69.567 68.868 0.297 0.000 1.183 163 T HN 0.382 nan 8.240 nan 0.000 0.522 164 D N 1.053 121.512 120.400 0.098 0.000 2.193 164 D HA 0.230 4.870 4.640 0.000 0.000 0.249 164 D C 0.116 176.501 176.300 0.142 0.000 1.034 164 D CA -0.500 53.551 54.000 0.086 0.000 0.902 164 D CB 1.426 42.282 40.800 0.093 0.000 1.182 164 D HN 0.660 nan 8.370 nan 0.000 0.436 165 K N -0.152 120.342 120.400 0.156 0.000 2.469 165 K HA 0.169 4.489 4.320 0.000 0.000 0.274 165 K C -0.013 176.694 176.600 0.179 0.000 0.983 165 K CA -0.083 56.352 56.287 0.246 0.000 0.974 165 K CB 0.223 32.917 32.500 0.323 0.000 0.913 165 K HN 0.393 nan 8.250 nan 0.000 0.493 166 T N -1.545 113.106 114.554 0.162 0.000 2.887 166 T HA 0.539 4.889 4.350 0.000 0.000 0.292 166 T C -0.432 174.285 174.700 0.028 0.000 1.087 166 T CA -1.023 61.134 62.100 0.095 0.000 1.009 166 T CB 1.541 70.470 68.868 0.102 0.000 1.203 166 T HN 0.367 nan 8.240 nan 0.000 0.518 167 V N 1.419 121.343 119.914 0.017 0.000 2.815 167 V HA 0.891 5.011 4.120 0.000 0.000 0.314 167 V C -0.922 175.165 176.094 -0.011 0.000 1.064 167 V CA -0.985 61.302 62.300 -0.023 0.000 0.952 167 V CB 1.333 33.149 31.823 -0.011 0.000 1.020 167 V HN 1.120 nan 8.190 nan 0.000 0.439 168 L N 1.538 122.741 121.223 -0.032 0.000 2.588 168 L HA 0.814 5.154 4.340 0.000 0.000 0.263 168 L C -1.670 175.185 176.870 -0.025 0.000 0.935 168 L CA -0.365 54.465 54.840 -0.018 0.000 0.891 168 L CB 1.869 43.920 42.059 -0.013 0.000 1.318 168 L HN 0.662 nan 8.230 nan 0.000 0.409 169 D N 4.541 124.934 120.400 -0.012 0.000 2.391 169 D HA 0.607 5.247 4.640 0.000 0.000 0.245 169 D C -0.615 175.681 176.300 -0.007 0.000 1.069 169 D CA -0.193 53.800 54.000 -0.012 0.000 0.831 169 D CB 1.473 42.271 40.800 -0.004 0.000 1.204 169 D HN 0.726 nan 8.370 nan 0.000 0.503 170 M N 1.964 121.559 119.600 -0.009 0.000 2.255 170 M HA 0.235 4.715 4.480 0.000 0.000 0.336 170 M C 0.683 176.981 176.300 -0.003 0.000 1.135 170 M CA -0.363 54.933 55.300 -0.006 0.000 1.145 170 M CB 0.773 33.368 32.600 -0.008 0.000 1.473 170 M HN 0.103 nan 8.290 nan 0.000 0.462 171 K N 2.097 122.496 120.400 -0.001 0.000 2.021 171 K HA 0.349 4.670 4.320 0.000 0.000 0.238 171 K C -0.799 175.801 176.600 0.000 0.000 1.149 171 K CA -0.175 56.112 56.287 0.000 0.000 1.105 171 K CB -0.274 32.226 32.500 0.000 0.000 1.246 171 K HN 0.702 nan 8.250 nan 0.000 0.307 172 A N 2.283 125.104 122.820 0.001 0.000 2.588 172 A HA 0.438 4.758 4.320 0.000 0.000 0.309 172 A C -1.496 176.090 177.584 0.003 0.000 1.173 172 A CA -0.921 51.117 52.037 0.001 0.000 0.631 172 A CB 0.546 19.545 19.000 -0.000 0.000 1.364 172 A HN 0.511 nan 8.150 nan 0.000 0.526 173 M N 1.581 121.184 119.600 0.004 0.000 2.664 173 M HA 0.438 4.918 4.480 0.000 0.000 0.332 173 M C -0.493 175.813 176.300 0.009 0.000 1.354 173 M CA 0.605 55.909 55.300 0.007 0.000 1.399 173 M CB -0.727 31.878 32.600 0.008 0.000 1.224 173 M HN 0.624 nan 8.290 nan 0.000 0.479 174 D N 1.714 122.120 120.400 0.010 0.000 3.061 174 D HA -0.161 4.479 4.640 0.000 0.000 0.252 174 D C -0.907 175.393 176.300 -0.001 0.000 1.080 174 D CA 0.678 54.685 54.000 0.012 0.000 0.871 174 D CB -1.006 39.810 40.800 0.027 0.000 1.018 174 D HN 0.563 nan 8.370 nan 0.000 0.425 175 S N 0.992 116.687 115.700 -0.009 0.000 2.457 175 S HA 0.223 4.693 4.470 0.000 0.000 0.237 175 S C 0.021 174.602 174.600 -0.033 0.000 1.213 175 S CA -0.601 57.587 58.200 -0.020 0.000 1.218 175 S CB 0.152 63.343 63.200 -0.015 0.000 0.922 175 S HN 0.183 nan 8.310 nan 0.000 0.488 176 K N 1.998 122.374 120.400 -0.040 0.000 2.339 176 K HA 0.380 4.700 4.320 0.000 0.000 0.286 176 K C -0.042 176.498 176.600 -0.100 0.000 1.050 176 K CA -0.186 56.067 56.287 -0.057 0.000 0.956 176 K CB 1.056 33.529 32.500 -0.045 0.000 0.990 176 K HN 0.274 nan 8.250 nan 0.000 0.475 177 S N 2.749 118.377 115.700 -0.119 0.000 2.614 177 S HA 0.297 4.767 4.470 0.000 0.000 0.288 177 S C -0.875 173.566 174.600 -0.265 0.000 1.137 177 S CA -1.075 57.010 58.200 -0.191 0.000 0.992 177 S CB 0.687 63.801 63.200 -0.145 0.000 1.026 177 S HN 0.638 nan 8.310 nan 0.000 0.486 178 N N 1.707 120.120 118.700 -0.478 0.000 2.530 178 N HA 0.560 5.300 4.740 0.000 0.000 0.273 178 N C 0.267 175.324 175.510 -0.754 0.000 1.173 178 N CA -0.193 52.468 53.050 -0.649 0.000 0.967 178 N CB 1.004 38.889 38.487 -1.003 0.000 1.109 178 N HN 0.806 nan 8.380 nan 0.000 0.453 179 G N -0.275 108.376 108.800 -0.248 0.000 2.685 179 G HA2 0.832 4.792 3.960 0.000 0.000 0.298 179 G HA3 0.832 4.792 3.960 0.000 0.000 0.298 179 G C -1.602 173.569 174.900 0.452 0.000 1.277 179 G CA -0.711 44.446 45.100 0.095 0.000 0.986 179 G HN 0.697 nan 8.290 nan 0.000 0.487 180 A N -0.309 122.795 122.820 0.473 0.000 2.372 180 A HA 0.487 4.807 4.320 0.000 0.000 0.309 180 A C -0.799 177.117 177.584 0.553 0.000 1.013 180 A CA -0.150 52.172 52.037 0.476 0.000 0.978 180 A CB -0.173 19.123 19.000 0.494 0.000 1.174 180 A HN 1.967 nan 8.150 nan 0.000 0.357 181 I N 0.150 121.002 120.570 0.469 0.000 3.023 181 I HA 1.052 5.222 4.170 0.000 0.000 0.312 181 I C -0.089 176.312 176.117 0.474 0.000 1.056 181 I CA -0.787 60.833 61.300 0.533 0.000 1.033 181 I CB 2.325 40.597 38.000 0.453 0.000 1.233 181 I HN 1.630 nan 8.210 nan 0.000 0.462 182 A N 2.858 125.983 122.820 0.508 0.000 2.589 182 A HA 0.730 5.050 4.320 0.000 0.000 0.296 182 A C -1.983 175.847 177.584 0.409 0.000 1.062 182 A CA -0.495 51.655 52.037 0.189 0.000 0.686 182 A CB 0.713 19.568 19.000 -0.243 0.000 1.282 182 A HN 1.091 nan 8.150 nan 0.000 0.404 183 W N 0.968 122.350 121.300 0.136 0.000 3.033 183 W HA 0.839 5.499 4.660 0.000 0.000 0.336 183 W C -0.295 176.285 176.519 0.101 0.000 1.173 183 W CA -0.314 57.105 57.345 0.123 0.000 1.185 183 W CB 1.314 30.843 29.460 0.114 0.000 1.425 183 W HN 1.386 nan 8.180 nan 0.000 0.536 184 S N 0.352 116.188 115.700 0.227 0.000 2.625 184 S HA 0.381 4.851 4.470 0.000 0.000 0.271 184 S C -0.256 174.414 174.600 0.117 0.000 1.161 184 S CA -0.359 57.900 58.200 0.098 0.000 0.820 184 S CB 1.376 64.590 63.200 0.023 0.000 1.137 184 S HN 0.842 nan 8.310 nan 0.000 0.470 185 N N 0.449 119.178 118.700 0.049 0.000 2.322 185 N HA 0.056 4.796 4.740 0.000 0.000 0.181 185 N C 0.249 175.737 175.510 -0.037 0.000 1.088 185 N CA 0.068 53.135 53.050 0.029 0.000 0.885 185 N CB -0.423 38.080 38.487 0.026 0.000 1.013 185 N HN 0.674 nan 8.380 nan 0.000 0.472 186 Q N 1.497 121.228 119.800 -0.115 0.000 2.962 186 Q HA 0.151 4.491 4.340 0.000 0.000 0.251 186 Q C -0.725 175.162 176.000 -0.188 0.000 1.380 186 Q CA 0.139 55.786 55.803 -0.260 0.000 0.926 186 Q CB -0.443 27.959 28.738 -0.560 0.000 1.704 186 Q HN 0.147 nan 8.270 nan 0.000 0.563 187 T N 0.356 114.873 114.554 -0.062 0.000 2.754 187 T HA 0.155 4.505 4.350 0.000 0.000 0.282 187 T C 0.709 175.433 174.700 0.040 0.000 0.923 187 T CA 0.507 62.618 62.100 0.018 0.000 1.164 187 T CB 0.448 69.335 68.868 0.030 0.000 0.873 187 T HN 0.594 nan 8.240 nan 0.000 0.537 188 S N 3.010 118.785 115.700 0.124 0.000 5.633 188 S HA 0.005 4.475 4.470 0.000 0.000 0.090 188 S C -0.322 174.476 174.600 0.329 0.000 1.112 188 S CA -0.426 57.894 58.200 0.199 0.000 1.357 188 S CB -0.571 62.750 63.200 0.201 0.000 1.491 188 S HN 0.343 nan 8.310 nan 0.000 0.443 189 F N 3.580 123.544 119.950 0.024 0.000 2.629 189 F HA 0.421 4.948 4.527 0.000 0.000 0.377 189 F C 1.274 177.094 175.800 0.033 0.000 1.101 189 F CA 0.638 58.651 58.000 0.022 0.000 1.301 189 F CB 0.179 39.188 39.000 0.016 0.000 1.062 189 F HN 0.156 nan 8.300 nan 0.000 0.583 190 T N 2.518 117.137 114.554 0.108 0.000 2.927 190 T HA 0.161 4.511 4.350 0.000 0.000 0.281 190 T C 1.161 175.909 174.700 0.079 0.000 0.998 190 T CA -0.708 61.438 62.100 0.077 0.000 1.019 190 T CB 1.042 69.923 68.868 0.021 0.000 1.061 190 T HN 0.781 nan 8.240 nan 0.000 0.518 191 c N 1.747 120.393 118.600 0.077 0.000 2.403 191 c HA -0.106 4.464 4.570 0.000 0.000 0.279 191 c C 2.960 177.081 174.090 0.052 0.000 1.269 191 c CA 0.754 57.139 56.329 0.093 0.000 1.774 191 c CB -0.939 41.561 42.510 -0.016 0.000 1.993 191 c HN 0.889 nan 8.230 nan 0.000 0.496 192 Q N 1.762 121.547 119.800 -0.026 0.000 2.061 192 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 192 Q C 1.411 177.382 176.000 -0.048 0.000 0.984 192 Q CA 2.635 58.401 55.803 -0.061 0.000 0.846 192 Q CB -0.455 28.241 28.738 -0.071 0.000 0.902 192 Q HN 0.663 nan 8.270 nan 0.000 0.421 193 D N 1.034 121.386 120.400 -0.079 0.000 2.077 193 D HA -0.124 4.516 4.640 0.000 0.000 0.196 193 D C 2.151 178.422 176.300 -0.047 0.000 0.986 193 D CA 1.212 55.120 54.000 -0.153 0.000 0.829 193 D CB -0.602 39.956 40.800 -0.402 0.000 0.983 193 D HN 0.270 nan 8.370 nan 0.000 0.453 194 I N -0.149 120.455 120.570 0.058 0.000 2.113 194 I HA -0.278 3.892 4.170 0.000 0.000 0.242 194 I C 0.915 177.005 176.117 -0.044 0.000 1.057 194 I CA 1.177 62.518 61.300 0.069 0.000 1.314 194 I CB -0.262 37.829 38.000 0.151 0.000 1.022 194 I HN -0.084 nan 8.210 nan 0.000 0.408 195 F N 1.986 121.844 119.950 -0.152 0.000 2.659 195 F HA 0.173 4.700 4.527 0.000 0.000 0.360 195 F C 0.976 176.646 175.800 -0.216 0.000 1.218 195 F CA -0.323 57.540 58.000 -0.229 0.000 1.317 195 F CB -0.771 38.013 39.000 -0.361 0.000 1.697 195 F HN -0.142 nan 8.300 nan 0.000 0.637 196 K N 1.316 121.666 120.400 -0.083 0.000 2.494 196 K HA -0.056 4.264 4.320 0.000 0.000 0.273 196 K C 0.402 176.954 176.600 -0.081 0.000 0.970 196 K CA 0.339 56.576 56.287 -0.084 0.000 0.963 196 K CB 0.176 32.619 32.500 -0.094 0.000 0.913 196 K HN 0.488 nan 8.250 nan 0.000 0.502 197 E N 0.913 121.071 120.200 -0.070 0.000 2.235 197 E HA -0.271 4.079 4.350 0.000 0.000 0.176 197 E C -0.823 175.740 176.600 -0.061 0.000 1.687 197 E CA 0.801 57.165 56.400 -0.059 0.000 0.617 197 E CB -1.684 27.985 29.700 -0.050 0.000 1.030 197 E HN 0.681 nan 8.360 nan 0.000 0.307 204 A N 0.399 123.262 122.820 0.072 0.000 3.495 204 A HA 0.010 4.330 4.320 0.000 0.000 0.252 204 A C -0.575 177.091 177.584 0.136 0.000 1.254 204 A CA -0.054 52.089 52.037 0.177 0.000 0.747 204 A CB -1.902 17.255 19.000 0.262 0.000 1.036 204 A HN 0.406 nan 8.150 nan 0.000 0.403 205 T N 2.865 117.481 114.554 0.103 0.000 2.829 205 T HA 0.644 4.994 4.350 0.000 0.000 0.282 205 T C -0.639 174.271 174.700 0.350 0.000 0.990 205 T CA -0.014 62.112 62.100 0.044 0.000 1.028 205 T CB 0.663 69.482 68.868 -0.081 0.000 0.951 205 T HN 0.463 nan 8.240 nan 0.000 0.460 206 Y N 2.179 122.384 120.300 -0.159 0.000 2.402 206 Y HA 0.389 4.939 4.550 0.000 0.000 0.332 206 Y C -2.116 173.779 175.900 -0.009 0.000 0.960 206 Y CA -3.858 54.206 58.100 -0.059 0.000 1.228 206 Y CB -0.301 38.152 38.460 -0.012 0.000 1.120 206 Y HN 0.456 nan 8.280 nan 0.000 0.491 207 P HA -0.068 nan 4.420 nan 0.000 0.266 207 P C -0.035 177.339 177.300 0.123 0.000 1.180 207 P CA 0.261 63.417 63.100 0.093 0.000 0.765 207 P CB 0.656 32.389 31.700 0.056 0.000 0.806 208 S N 1.432 117.192 115.700 0.099 0.000 2.410 208 S HA 0.266 4.736 4.470 0.000 0.000 0.304 208 S C 0.148 174.792 174.600 0.074 0.000 1.095 208 S CA -0.408 57.854 58.200 0.103 0.000 1.089 208 S CB -0.243 63.015 63.200 0.096 0.000 0.968 208 S HN 0.222 nan 8.310 nan 0.000 0.480 209 S N 4.173 119.915 115.700 0.070 0.000 3.208 209 S HA 0.201 4.671 4.470 0.000 0.000 0.195 209 S C -0.902 173.723 174.600 0.042 0.000 1.394 209 S CA -0.653 57.577 58.200 0.050 0.000 1.127 209 S CB -0.419 62.807 63.200 0.044 0.000 1.282 209 S HN 0.771 nan 8.310 nan 0.000 0.513 210 D N 2.196 122.622 120.400 0.044 0.000 2.367 210 D HA 0.106 4.746 4.640 0.000 0.000 0.255 210 D C -0.003 176.315 176.300 0.029 0.000 1.300 210 D CA 0.092 54.114 54.000 0.037 0.000 0.959 210 D CB 0.423 41.248 40.800 0.042 0.000 1.064 210 D HN 0.126 nan 8.370 nan 0.000 0.509 211 V N 4.225 124.154 119.914 0.024 0.000 2.508 211 V HA 0.170 4.290 4.120 0.000 0.000 0.281 211 V C -1.652 174.452 176.094 0.017 0.000 1.041 211 V CA -1.309 61.002 62.300 0.019 0.000 1.016 211 V CB 0.685 32.518 31.823 0.016 0.000 0.984 211 V HN 0.392 nan 8.190 nan 0.000 0.478 212 P HA 0.210 nan 4.420 nan 0.000 0.230 212 P C 0.350 177.657 177.300 0.012 0.000 1.791 212 P CA -0.537 62.572 63.100 0.015 0.000 1.020 212 P CB -0.564 31.145 31.700 0.015 0.000 1.977 213 C N 0.000 119.306 119.300 0.011 0.000 2.653 213 C HA 0.000 4.460 4.460 0.000 0.000 0.325 213 C CA 0.000 59.023 59.018 0.009 0.000 1.963 213 C CB 0.000 27.744 27.740 0.007 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568