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 3b8l_1_B DATA FIRST_RESID 2 DATA SEQUENCE QCPIEDRLAI QDLXIAYAHA VDTVSDIDAV LDVFTEDAVF DLSGIGLTPQ DATA SEQUENCE VGHAGIREFF TNVFANXSHH AHYLTNFAVT GYEGDTASXR AYVIGXGVGK DATA SEQUENCE DGRAVTVNGR YFFEVRRTEK GWKATRYTXD FLXPLSGTLD NAK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.853 176.000 -0.245 0.000 1.003 2 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 2 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 3 C N 4.430 123.450 119.300 -0.467 0.000 2.627 3 C HA 0.706 5.168 4.460 0.003 0.000 0.404 3 C C -1.973 172.708 174.990 -0.515 0.000 1.340 3 C CA -0.883 57.537 59.018 -0.997 0.000 1.758 3 C CB -0.377 26.966 27.740 -0.663 0.000 2.501 3 C HN 0.756 nan 8.230 nan 0.000 0.588 4 P HA 0.161 nan 4.420 nan 0.000 0.269 4 P C 0.926 178.140 177.300 -0.143 0.000 1.209 4 P CA 0.084 63.078 63.100 -0.177 0.000 0.776 4 P CB 0.418 32.080 31.700 -0.063 0.000 0.876 5 I N 1.348 121.859 120.570 -0.097 0.000 2.194 5 I HA -0.343 3.829 4.170 0.003 0.000 0.246 5 I C 2.664 178.738 176.117 -0.072 0.000 1.093 5 I CA 2.308 63.556 61.300 -0.086 0.000 1.355 5 I CB -0.905 37.058 38.000 -0.062 0.000 1.046 5 I HN 0.480 nan 8.210 nan 0.000 0.413 6 E N 0.606 120.785 120.200 -0.035 0.000 2.097 6 E HA -0.300 4.052 4.350 0.003 0.000 0.196 6 E C 1.783 178.394 176.600 0.019 0.000 1.000 6 E CA 2.023 58.423 56.400 -0.000 0.000 0.804 6 E CB -0.754 28.965 29.700 0.031 0.000 0.740 6 E HN 0.549 nan 8.360 nan 0.000 0.454 7 D N -0.689 119.730 120.400 0.031 0.000 2.162 7 D HA -0.079 4.563 4.640 0.003 0.000 0.203 7 D C 2.079 178.262 176.300 -0.195 0.000 0.967 7 D CA 0.937 54.973 54.000 0.060 0.000 0.840 7 D CB -0.252 40.680 40.800 0.219 0.000 0.972 7 D HN 0.385 nan 8.370 nan 0.000 0.482 8 R N 1.006 121.387 120.500 -0.200 0.000 2.096 8 R HA -0.123 4.219 4.340 0.003 0.000 0.240 8 R C 2.344 178.498 176.300 -0.244 0.000 1.139 8 R CA 0.950 56.910 56.100 -0.233 0.000 0.952 8 R CB -0.431 29.759 30.300 -0.183 0.000 0.854 8 R HN 0.194 nan 8.270 nan 0.000 0.436 9 L N 0.177 121.290 121.223 -0.183 0.000 2.093 9 L HA -0.078 4.264 4.340 0.003 0.000 0.208 9 L C 2.782 179.547 176.870 -0.176 0.000 1.085 9 L CA 1.072 55.800 54.840 -0.186 0.000 0.755 9 L CB -0.585 41.401 42.059 -0.123 0.000 0.904 9 L HN 0.305 nan 8.230 nan 0.000 0.435 10 A N 0.587 123.339 122.820 -0.114 0.000 1.902 10 A HA -0.180 4.142 4.320 0.003 0.000 0.217 10 A C 2.190 179.693 177.584 -0.135 0.000 1.181 10 A CA 1.554 53.565 52.037 -0.044 0.000 0.623 10 A CB -0.565 18.529 19.000 0.157 0.000 0.818 10 A HN 0.355 nan 8.150 nan 0.000 0.443 11 I N -1.050 119.333 120.570 -0.312 0.000 2.286 11 I HA -0.253 3.919 4.170 0.003 0.000 0.245 11 I C 2.756 178.682 176.117 -0.319 0.000 1.104 11 I CA 1.545 62.632 61.300 -0.355 0.000 1.397 11 I CB -0.403 37.284 38.000 -0.522 0.000 1.072 11 I HN 0.484 nan 8.210 nan 0.000 0.417 12 Q N 1.026 120.574 119.800 -0.421 0.000 2.112 12 Q HA -0.275 4.067 4.340 0.003 0.000 0.206 12 Q C 1.651 177.376 176.000 -0.458 0.000 0.987 12 Q CA 2.118 57.513 55.803 -0.681 0.000 0.858 12 Q CB 0.049 28.262 28.738 -0.875 0.000 0.905 12 Q HN 0.438 nan 8.270 nan 0.000 0.420 13 D N 0.259 120.488 120.400 -0.284 0.000 2.178 13 D HA -0.091 4.551 4.640 0.003 0.000 0.202 13 D C 0.909 177.150 176.300 -0.099 0.000 0.974 13 D CA 0.284 54.187 54.000 -0.162 0.000 0.841 13 D CB -0.276 40.460 40.800 -0.107 0.000 0.953 13 D HN 0.192 nan 8.370 nan 0.000 0.478 17 A N 0.758 123.609 122.820 0.052 0.000 1.902 17 A HA -0.250 4.072 4.320 0.003 0.000 0.217 17 A C 2.063 179.726 177.584 0.132 0.000 1.181 17 A CA 2.107 54.183 52.037 0.066 0.000 0.623 17 A CB -0.837 18.183 19.000 0.033 0.000 0.818 17 A HN 0.580 nan 8.150 nan 0.000 0.443 18 Y N 0.796 121.123 120.300 0.044 0.000 2.128 18 Y HA -0.135 4.417 4.550 0.003 0.000 0.284 18 Y C 2.639 178.609 175.900 0.117 0.000 1.154 18 Y CA 1.335 59.484 58.100 0.081 0.000 1.149 18 Y CB -0.719 37.807 38.460 0.110 0.000 0.976 18 Y HN 0.306 nan 8.280 nan 0.000 0.505 19 A N -0.059 122.764 122.820 0.006 0.000 1.917 19 A HA -0.299 4.023 4.320 0.003 0.000 0.219 19 A C 2.368 179.929 177.584 -0.038 0.000 1.182 19 A CA 2.042 54.058 52.037 -0.035 0.000 0.633 19 A CB -1.466 17.599 19.000 0.108 0.000 0.819 19 A HN 0.764 nan 8.150 nan 0.000 0.448 20 H N -0.069 118.968 119.070 -0.056 0.000 2.353 20 H HA -0.053 4.505 4.556 0.003 0.000 0.300 20 H C 2.316 177.607 175.328 -0.061 0.000 1.090 20 H CA 1.746 57.768 56.048 -0.043 0.000 1.327 20 H CB -0.213 29.533 29.762 -0.027 0.000 1.383 20 H HN 0.418 nan 8.280 nan 0.000 0.508 21 A N 0.522 123.364 122.820 0.036 0.000 1.877 21 A HA -0.102 4.220 4.320 0.003 0.000 0.216 21 A C 2.883 180.409 177.584 -0.096 0.000 1.186 21 A CA 1.621 53.644 52.037 -0.024 0.000 0.620 21 A CB -0.950 18.044 19.000 -0.011 0.000 0.822 21 A HN 0.292 nan 8.150 nan 0.000 0.443 22 V N 0.840 120.628 119.914 -0.210 0.000 2.332 22 V HA -0.237 3.885 4.120 0.003 0.000 0.248 22 V C 1.821 178.028 176.094 0.188 0.000 1.055 22 V CA 2.291 64.570 62.300 -0.035 0.000 1.038 22 V CB -0.804 30.803 31.823 -0.359 0.000 0.651 22 V HN 0.492 nan 8.190 nan 0.000 0.450 23 D N 0.042 120.464 120.400 0.037 0.000 2.348 23 D HA -0.085 4.557 4.640 0.003 0.000 0.216 23 D C 2.291 178.551 176.300 -0.066 0.000 0.970 23 D CA 1.391 55.444 54.000 0.087 0.000 0.889 23 D CB -0.191 40.611 40.800 0.004 0.000 0.912 23 D HN 0.657 nan 8.370 nan 0.000 0.524 24 T N -1.917 112.520 114.554 -0.196 0.000 2.915 24 T HA -0.124 4.228 4.350 0.003 0.000 0.269 24 T C 1.539 176.032 174.700 -0.345 0.000 1.071 24 T CA 0.942 62.883 62.100 -0.266 0.000 1.132 24 T CB -0.278 68.424 68.868 -0.276 0.000 0.878 24 T HN 0.006 nan 8.240 nan 0.000 0.479 25 V N 0.971 120.622 119.914 -0.439 0.000 4.112 25 V HA -0.263 3.859 4.120 0.003 0.000 0.233 25 V C 1.411 176.744 176.094 -1.268 0.000 0.458 25 V CA 1.233 63.109 62.300 -0.706 0.000 0.909 25 V CB -3.230 28.393 31.823 -0.333 0.000 0.963 25 V HN 0.967 nan 8.190 nan 0.000 1.260 26 S N -3.741 111.072 115.700 -1.477 0.000 2.462 26 S HA 0.122 4.594 4.470 0.003 0.000 0.269 26 S C 0.317 174.674 174.600 -0.405 0.000 1.005 26 S CA 0.400 58.113 58.200 -0.811 0.000 1.260 26 S CB 0.433 63.417 63.200 -0.360 0.000 0.990 26 S HN 0.453 nan 8.310 nan 0.000 0.477 27 D N 2.122 122.336 120.400 -0.310 0.000 2.517 27 D HA 0.405 5.047 4.640 0.003 0.000 0.220 27 D C 1.030 177.403 176.300 0.121 0.000 1.158 27 D CA -0.314 53.663 54.000 -0.037 0.000 0.992 27 D CB -0.227 40.547 40.800 -0.043 0.000 1.058 27 D HN 0.441 nan 8.370 nan 0.000 0.516 28 I N 1.256 121.957 120.570 0.219 0.000 2.208 28 I HA -0.267 3.905 4.170 0.003 0.000 0.245 28 I C 1.517 177.673 176.117 0.066 0.000 1.097 28 I CA 0.807 62.218 61.300 0.185 0.000 1.363 28 I CB 0.127 38.233 38.000 0.176 0.000 1.051 28 I HN 0.204 nan 8.210 nan 0.000 0.413 29 D N 1.136 121.572 120.400 0.060 0.000 2.123 29 D HA -0.159 4.483 4.640 0.003 0.000 0.196 29 D C 2.249 178.573 176.300 0.039 0.000 0.992 29 D CA 1.574 55.599 54.000 0.041 0.000 0.833 29 D CB -0.185 40.642 40.800 0.044 0.000 0.954 29 D HN 0.346 nan 8.370 nan 0.000 0.455 30 A N 0.487 123.334 122.820 0.045 0.000 1.933 30 A HA -0.133 4.189 4.320 0.003 0.000 0.218 30 A C 2.515 180.136 177.584 0.062 0.000 1.175 30 A CA 1.187 53.255 52.037 0.052 0.000 0.628 30 A CB -0.682 18.354 19.000 0.059 0.000 0.814 30 A HN 0.147 nan 8.150 nan 0.000 0.444 31 V N 0.208 120.141 119.914 0.033 0.000 2.261 31 V HA -0.272 3.850 4.120 0.003 0.000 0.246 31 V C 2.549 178.750 176.094 0.178 0.000 1.047 31 V CA 2.023 64.357 62.300 0.056 0.000 1.015 31 V CB -0.833 30.843 31.823 -0.245 0.000 0.642 31 V HN 0.586 nan 8.190 nan 0.000 0.446 32 L N 0.057 121.296 121.223 0.028 0.000 2.127 32 L HA -0.229 4.113 4.340 0.003 0.000 0.211 32 L C 2.291 179.152 176.870 -0.014 0.000 1.089 32 L CA 1.949 56.705 54.840 -0.141 0.000 0.757 32 L CB -0.697 41.155 42.059 -0.346 0.000 0.899 32 L HN 0.420 nan 8.230 nan 0.000 0.434 33 D N -0.406 120.033 120.400 0.064 0.000 2.263 33 D HA -0.143 4.499 4.640 0.003 0.000 0.208 33 D C 2.026 178.378 176.300 0.087 0.000 0.971 33 D CA 0.560 54.619 54.000 0.098 0.000 0.867 33 D CB 0.250 41.095 40.800 0.074 0.000 0.929 33 D HN 0.032 nan 8.370 nan 0.000 0.492 34 V N -0.230 119.709 119.914 0.043 0.000 2.667 34 V HA -0.040 4.082 4.120 0.003 0.000 0.252 34 V C 0.425 176.321 176.094 -0.329 0.000 1.065 34 V CA 0.820 63.018 62.300 -0.170 0.000 1.083 34 V CB -0.442 31.190 31.823 -0.318 0.000 0.692 34 V HN 0.073 nan 8.190 nan 0.000 0.468 35 F N 0.224 120.247 119.950 0.121 0.000 2.458 35 F HA 0.474 5.003 4.527 0.003 0.000 0.330 35 F C 0.998 176.966 175.800 0.279 0.000 1.082 35 F CA -0.954 57.137 58.000 0.150 0.000 0.995 35 F CB 1.035 40.110 39.000 0.124 0.000 1.170 35 F HN -0.103 nan 8.300 nan 0.000 0.478 36 T N -1.930 112.824 114.554 0.334 0.000 2.802 36 T HA 0.056 4.408 4.350 0.003 0.000 0.305 36 T C 1.011 175.768 174.700 0.096 0.000 1.053 36 T CA -0.390 61.822 62.100 0.187 0.000 1.058 36 T CB 0.847 69.776 68.868 0.103 0.000 0.988 36 T HN 0.699 nan 8.240 nan 0.000 0.539 37 E N 0.519 120.611 120.200 -0.179 0.000 2.204 37 E HA -0.115 4.237 4.350 0.003 0.000 0.195 37 E C 1.272 177.781 176.600 -0.152 0.000 0.990 37 E CA 1.666 57.796 56.400 -0.449 0.000 0.821 37 E CB -0.363 29.141 29.700 -0.328 0.000 0.750 37 E HN 0.928 nan 8.360 nan 0.000 0.477 38 D N -1.024 119.351 120.400 -0.042 0.000 2.340 38 D HA 0.201 4.843 4.640 0.003 0.000 0.217 38 D C 0.099 176.422 176.300 0.037 0.000 1.081 38 D CA 0.167 54.165 54.000 -0.003 0.000 0.842 38 D CB 0.183 40.980 40.800 -0.005 0.000 0.934 38 D HN 0.183 nan 8.370 nan 0.000 0.511 39 A N 0.475 123.350 122.820 0.090 0.000 2.498 39 A HA 0.317 4.639 4.320 0.003 0.000 0.239 39 A C 0.224 177.839 177.584 0.052 0.000 1.068 39 A CA -0.415 51.696 52.037 0.122 0.000 0.766 39 A CB 0.491 19.656 19.000 0.276 0.000 1.003 39 A HN 0.174 nan 8.150 nan 0.000 0.497 40 V N 3.380 123.316 119.914 0.038 0.000 2.353 40 V HA 0.178 4.300 4.120 0.003 0.000 0.264 40 V C -0.393 175.682 176.094 -0.032 0.000 1.049 40 V CA 0.212 62.507 62.300 -0.008 0.000 0.896 40 V CB 0.022 31.830 31.823 -0.025 0.000 1.025 40 V HN 0.685 nan 8.190 nan 0.000 0.475 41 F N 5.130 124.936 119.950 -0.240 0.000 2.329 41 F HA 0.462 4.991 4.527 0.003 0.000 0.362 41 F C 0.093 175.669 175.800 -0.374 0.000 1.113 41 F CA -0.640 57.146 58.000 -0.358 0.000 1.212 41 F CB 0.591 39.295 39.000 -0.493 0.000 1.509 41 F HN 0.480 nan 8.300 nan 0.000 0.546 42 D N 6.380 126.453 120.400 -0.544 0.000 2.458 42 D HA 0.203 4.845 4.640 0.003 0.000 0.258 42 D C -0.039 175.935 176.300 -0.543 0.000 1.134 42 D CA -0.173 53.578 54.000 -0.414 0.000 0.915 42 D CB 0.540 41.191 40.800 -0.248 0.000 1.028 42 D HN 0.585 nan 8.370 nan 0.000 0.508 43 L N 2.437 123.315 121.223 -0.574 0.000 2.783 43 L HA 0.082 4.423 4.340 0.003 0.000 0.236 43 L C 1.958 178.664 176.870 -0.272 0.000 1.225 43 L CA -0.085 54.447 54.840 -0.514 0.000 1.026 43 L CB -0.190 41.522 42.059 -0.578 0.000 1.314 43 L HN 0.281 nan 8.230 nan 0.000 0.489 44 S N -0.773 114.800 115.700 -0.211 0.000 2.419 44 S HA -0.128 4.344 4.470 0.003 0.000 0.233 44 S C 2.034 176.575 174.600 -0.099 0.000 1.016 44 S CA 0.971 59.100 58.200 -0.118 0.000 0.974 44 S CB -0.467 62.676 63.200 -0.095 0.000 0.786 44 S HN 0.489 nan 8.310 nan 0.000 0.492 45 G N 2.224 110.938 108.800 -0.143 0.000 2.470 45 G HA2 -0.014 3.948 3.960 0.003 0.000 0.220 45 G HA3 -0.014 3.948 3.960 0.003 0.000 0.220 45 G C 1.266 176.067 174.900 -0.164 0.000 1.121 45 G CA 0.902 45.930 45.100 -0.121 0.000 0.766 45 G HN 0.876 nan 8.290 nan 0.000 0.553 46 I N -4.138 116.301 120.570 -0.219 0.000 3.974 46 I HA 0.587 4.759 4.170 0.003 0.000 0.334 46 I C 1.178 177.342 176.117 0.079 0.000 1.437 46 I CA 0.172 61.334 61.300 -0.230 0.000 1.113 46 I CB 0.464 38.154 38.000 -0.517 0.000 1.063 46 I HN 0.083 nan 8.210 nan 0.000 0.400 47 G N 1.761 110.587 108.800 0.044 0.000 2.131 47 G HA2 -0.173 3.788 3.960 0.003 0.000 0.223 47 G HA3 -0.173 3.788 3.960 0.003 0.000 0.223 47 G C -0.194 174.734 174.900 0.047 0.000 0.990 47 G CA -0.016 45.125 45.100 0.069 0.000 0.671 47 G HN 0.365 nan 8.290 nan 0.000 0.521 48 L N 0.834 122.067 121.223 0.017 0.000 2.344 48 L HA 0.571 4.913 4.340 0.003 0.000 0.272 48 L C 0.874 177.746 176.870 0.004 0.000 1.035 48 L CA -0.973 53.892 54.840 0.042 0.000 0.807 48 L CB 1.550 43.662 42.059 0.089 0.000 1.237 48 L HN 0.074 nan 8.230 nan 0.000 0.442 49 T N 2.554 117.130 114.554 0.037 0.000 2.888 49 T HA 0.162 4.514 4.350 0.003 0.000 0.301 49 T C -2.247 172.443 174.700 -0.016 0.000 1.001 49 T CA -0.698 61.410 62.100 0.012 0.000 1.147 49 T CB 0.431 69.320 68.868 0.034 0.000 0.931 49 T HN 0.313 nan 8.240 nan 0.000 0.541 50 P HA 0.181 nan 4.420 nan 0.000 0.269 50 P C -0.403 176.878 177.300 -0.032 0.000 1.215 50 P CA -0.321 62.734 63.100 -0.075 0.000 0.780 50 P CB 0.516 32.169 31.700 -0.078 0.000 0.898 51 Q N 0.418 120.204 119.800 -0.023 0.000 2.423 51 Q HA 0.606 4.948 4.340 0.003 0.000 0.278 51 Q C -1.142 174.849 176.000 -0.015 0.000 1.097 51 Q CA -0.874 54.923 55.803 -0.009 0.000 0.809 51 Q CB 2.574 31.303 28.738 -0.016 0.000 1.391 51 Q HN 0.131 nan 8.270 nan 0.000 0.428 52 V N 0.017 119.919 119.914 -0.019 0.000 2.656 52 V HA 0.837 4.959 4.120 0.003 0.000 0.307 52 V C 0.254 176.343 176.094 -0.008 0.000 1.051 52 V CA 0.008 62.299 62.300 -0.014 0.000 0.893 52 V CB 1.407 33.224 31.823 -0.011 0.000 0.999 52 V HN 0.978 nan 8.190 nan 0.000 0.426 53 G N 2.505 111.311 108.800 0.009 0.000 2.781 53 G HA2 -0.190 3.772 3.960 0.003 0.000 0.683 53 G HA3 -0.190 3.772 3.960 0.003 0.000 0.683 53 G C 0.265 175.228 174.900 0.105 0.000 1.390 53 G CA 0.345 45.474 45.100 0.048 0.000 0.850 53 G HN 0.892 nan 8.290 nan 0.000 0.557 54 H N 0.416 119.467 119.070 -0.031 0.000 2.387 54 H HA -0.035 4.523 4.556 0.003 0.000 0.299 54 H C 3.029 178.337 175.328 -0.033 0.000 1.090 54 H CA 1.638 57.670 56.048 -0.027 0.000 1.332 54 H CB 0.080 29.853 29.762 0.018 0.000 1.386 54 H HN 0.714 nan 8.280 nan 0.000 0.516 55 A N 0.813 123.694 122.820 0.102 0.000 1.902 55 A HA -0.133 4.189 4.320 0.003 0.000 0.217 55 A C 2.689 180.278 177.584 0.009 0.000 1.181 55 A CA 1.586 53.651 52.037 0.046 0.000 0.623 55 A CB -1.106 17.915 19.000 0.035 0.000 0.818 55 A HN 0.490 nan 8.150 nan 0.000 0.443 56 G N -0.144 108.649 108.800 -0.011 0.000 2.402 56 G HA2 -0.130 3.832 3.960 0.003 0.000 0.216 56 G HA3 -0.130 3.832 3.960 0.003 0.000 0.216 56 G C 1.510 176.349 174.900 -0.101 0.000 1.162 56 G CA 1.058 46.135 45.100 -0.039 0.000 0.777 56 G HN 0.481 nan 8.290 nan 0.000 0.539 57 I N 0.054 120.506 120.570 -0.197 0.000 2.315 57 I HA -0.105 4.067 4.170 0.003 0.000 0.248 57 I C 2.779 178.844 176.117 -0.088 0.000 1.117 57 I CA 1.015 62.091 61.300 -0.373 0.000 1.404 57 I CB -0.195 37.470 38.000 -0.559 0.000 1.071 57 I HN 0.095 nan 8.210 nan 0.000 0.419 58 R N 0.825 121.302 120.500 -0.038 0.000 2.096 58 R HA -0.192 4.150 4.340 0.003 0.000 0.235 58 R C 2.426 178.739 176.300 0.022 0.000 1.127 58 R CA 1.787 57.900 56.100 0.022 0.000 0.968 58 R CB -0.148 30.166 30.300 0.022 0.000 0.861 58 R HN 0.233 nan 8.270 nan 0.000 0.440 59 E N -0.051 120.150 120.200 0.001 0.000 2.051 59 E HA -0.218 4.134 4.350 0.003 0.000 0.192 59 E C 1.551 178.122 176.600 -0.048 0.000 0.991 59 E CA 1.492 57.885 56.400 -0.012 0.000 0.799 59 E CB -0.589 29.109 29.700 -0.003 0.000 0.748 59 E HN 0.536 nan 8.360 nan 0.000 0.449 60 F N -0.208 119.610 119.950 -0.220 0.000 2.091 60 F HA -0.106 4.423 4.527 0.003 0.000 0.299 60 F C 1.926 177.435 175.800 -0.486 0.000 1.103 60 F CA 2.154 59.939 58.000 -0.358 0.000 1.228 60 F CB -0.369 38.324 39.000 -0.512 0.000 0.984 60 F HN 0.244 nan 8.300 nan 0.000 0.477 61 F N -0.220 119.603 119.950 -0.213 0.000 2.512 61 F HA -0.032 4.497 4.527 0.003 0.000 0.296 61 F C 2.400 177.912 175.800 -0.479 0.000 1.110 61 F CA 1.226 58.898 58.000 -0.548 0.000 1.446 61 F CB -1.118 37.488 39.000 -0.656 0.000 1.092 61 F HN -0.159 nan 8.300 nan 0.000 0.554 62 T N -0.229 114.278 114.554 -0.079 0.000 2.720 62 T HA -0.254 4.098 4.350 0.003 0.000 0.268 62 T C 1.808 176.479 174.700 -0.047 0.000 1.037 62 T CA 1.859 63.956 62.100 -0.004 0.000 1.144 62 T CB -0.427 68.445 68.868 0.007 0.000 0.864 62 T HN 0.233 nan 8.240 nan 0.000 0.444 63 N N 0.646 119.253 118.700 -0.155 0.000 2.080 63 N HA -0.079 4.663 4.740 0.003 0.000 0.189 63 N C 1.775 177.173 175.510 -0.186 0.000 1.036 63 N CA 1.143 54.090 53.050 -0.172 0.000 0.846 63 N CB -0.526 37.819 38.487 -0.238 0.000 1.015 63 N HN 0.134 nan 8.380 nan 0.000 0.423 64 V N 0.249 119.954 119.914 -0.349 0.000 2.287 64 V HA -0.208 3.914 4.120 0.003 0.000 0.248 64 V C 1.873 178.012 176.094 0.075 0.000 1.053 64 V CA 1.502 63.663 62.300 -0.232 0.000 1.027 64 V CB -0.813 30.767 31.823 -0.406 0.000 0.646 64 V HN 0.276 nan 8.190 nan 0.000 0.447 65 F N 0.632 120.616 119.950 0.055 0.000 2.234 65 F HA -0.007 4.522 4.527 0.003 0.000 0.299 65 F C 2.377 178.163 175.800 -0.023 0.000 1.087 65 F CA 0.667 58.691 58.000 0.040 0.000 1.340 65 F CB -1.416 37.633 39.000 0.081 0.000 1.031 65 F HN 0.139 nan 8.300 nan 0.000 0.500 66 A N -0.545 122.359 122.820 0.140 0.000 2.014 66 A HA -0.069 4.253 4.320 0.003 0.000 0.218 66 A C 1.378 178.974 177.584 0.019 0.000 1.163 66 A CA 0.801 52.872 52.037 0.057 0.000 0.652 66 A CB -0.525 18.491 19.000 0.025 0.000 0.808 66 A HN 0.229 nan 8.150 nan 0.000 0.449 70 H N 0.449 119.460 119.070 -0.098 0.000 2.961 70 H HA 0.586 5.143 4.556 0.003 0.000 0.371 70 H C -1.298 174.032 175.328 0.003 0.000 1.190 70 H CA -0.285 55.728 56.048 -0.059 0.000 1.138 70 H CB 1.373 31.134 29.762 -0.001 0.000 1.816 70 H HN 0.448 nan 8.280 nan 0.000 0.551 71 H N -0.162 119.030 119.070 0.203 0.000 2.930 71 H HA 0.661 5.219 4.556 0.003 0.000 0.371 71 H C -1.194 174.186 175.328 0.085 0.000 1.169 71 H CA -0.985 55.172 56.048 0.182 0.000 1.157 71 H CB 2.500 32.441 29.762 0.298 0.000 1.789 71 H HN 0.734 nan 8.280 nan 0.000 0.547 72 A N 2.221 125.081 122.820 0.066 0.000 2.456 72 A HA 0.392 4.713 4.320 0.003 0.000 0.288 72 A C -1.780 175.590 177.584 -0.356 0.000 1.042 72 A CA -0.637 51.335 52.037 -0.108 0.000 0.738 72 A CB 0.591 19.536 19.000 -0.092 0.000 1.266 72 A HN 0.795 nan 8.150 nan 0.000 0.407 73 H N 1.411 120.409 119.070 -0.119 0.000 2.725 73 H HA 0.439 4.997 4.556 0.003 0.000 0.283 73 H C -1.415 173.842 175.328 -0.118 0.000 1.110 73 H CA -0.046 55.980 56.048 -0.036 0.000 1.289 73 H CB 0.294 30.081 29.762 0.042 0.000 1.400 73 H HN 0.610 nan 8.280 nan 0.000 0.493 74 Y N 2.743 123.040 120.300 -0.005 0.000 2.336 74 Y HA 0.264 4.816 4.550 0.003 0.000 0.335 74 Y C 0.140 175.973 175.900 -0.111 0.000 1.046 74 Y CA -0.382 57.699 58.100 -0.032 0.000 1.198 74 Y CB 0.748 39.183 38.460 -0.041 0.000 1.182 74 Y HN 0.405 nan 8.280 nan 0.000 0.502 75 L N 4.270 125.489 121.223 -0.005 0.000 2.333 75 L HA 0.665 5.007 4.340 0.003 0.000 0.280 75 L C -0.028 176.615 176.870 -0.379 0.000 1.004 75 L CA -0.552 54.137 54.840 -0.252 0.000 0.820 75 L CB 1.975 43.912 42.059 -0.203 0.000 1.247 75 L HN 0.783 nan 8.230 nan 0.000 0.416 76 T N -1.513 112.706 114.554 -0.560 0.000 2.778 76 T HA 0.414 4.766 4.350 0.003 0.000 0.293 76 T C -0.120 174.162 174.700 -0.697 0.000 1.144 76 T CA -0.748 61.045 62.100 -0.511 0.000 1.010 76 T CB 1.499 70.231 68.868 -0.228 0.000 1.325 76 T HN 0.520 nan 8.240 nan 0.000 0.515 77 N N -0.516 117.882 118.700 -0.504 0.000 2.740 77 N HA -0.129 4.613 4.740 0.003 0.000 0.248 77 N C -1.031 174.255 175.510 -0.373 0.000 1.062 77 N CA 0.450 53.195 53.050 -0.509 0.000 0.704 77 N CB -1.977 35.900 38.487 -1.016 0.000 0.968 77 N HN 0.569 nan 8.380 nan 0.000 0.547 78 F N 0.480 120.329 119.950 -0.168 0.000 2.529 78 F HA 0.391 4.920 4.527 0.003 0.000 0.365 78 F C 1.214 176.950 175.800 -0.108 0.000 1.102 78 F CA 0.116 58.038 58.000 -0.130 0.000 1.271 78 F CB 0.683 39.609 39.000 -0.124 0.000 1.120 78 F HN 0.192 nan 8.300 nan 0.000 0.579 79 A N 2.906 125.793 122.820 0.111 0.000 2.427 79 A HA 0.654 4.976 4.320 0.003 0.000 0.298 79 A C -1.219 176.405 177.584 0.065 0.000 1.036 79 A CA -0.762 51.310 52.037 0.058 0.000 0.701 79 A CB 0.968 19.992 19.000 0.041 0.000 1.250 79 A HN 0.460 nan 8.150 nan 0.000 0.412 80 V N 2.823 122.755 119.914 0.031 0.000 2.470 80 V HA 0.267 4.389 4.120 0.003 0.000 0.276 80 V C 1.451 177.582 176.094 0.061 0.000 1.040 80 V CA 1.027 63.342 62.300 0.025 0.000 1.008 80 V CB 0.743 32.553 31.823 -0.021 0.000 0.990 80 V HN 1.099 nan 8.190 nan 0.000 0.477 81 T N 0.527 115.136 114.554 0.092 0.000 3.023 81 T HA 0.461 4.813 4.350 0.003 0.000 0.253 81 T C 0.595 175.355 174.700 0.101 0.000 1.038 81 T CA 0.367 62.531 62.100 0.107 0.000 0.962 81 T CB 0.538 69.495 68.868 0.149 0.000 1.018 81 T HN 1.013 nan 8.240 nan 0.000 0.521 82 G N -0.067 108.799 108.800 0.110 0.000 2.655 82 G HA2 0.489 4.451 3.960 0.003 0.000 0.296 82 G HA3 0.489 4.451 3.960 0.003 0.000 0.296 82 G C -2.531 172.482 174.900 0.188 0.000 1.485 82 G CA -0.891 44.283 45.100 0.124 0.000 0.869 82 G HN 0.242 nan 8.290 nan 0.000 0.540 83 Y N 0.207 120.530 120.300 0.039 0.000 2.358 83 Y HA 0.523 5.075 4.550 0.002 0.000 0.324 83 Y C -0.232 175.713 175.900 0.076 0.000 1.123 83 Y CA -0.670 57.463 58.100 0.054 0.000 1.067 83 Y CB 2.095 40.576 38.460 0.036 0.000 1.230 83 Y HN 0.390 nan 8.280 nan 0.000 0.429 84 E N 3.369 123.294 120.200 -0.458 0.000 2.887 84 E HA 0.414 4.766 4.350 0.003 0.000 0.206 84 E C 1.000 177.333 176.600 -0.445 0.000 0.983 84 E CA 0.340 56.548 56.400 -0.319 0.000 1.141 84 E CB 0.643 30.274 29.700 -0.115 0.000 1.061 84 E HN 1.336 nan 8.360 nan 0.000 0.468 85 G N 1.874 110.072 108.800 -1.003 0.000 4.890 85 G HA2 -0.344 3.618 3.960 0.003 0.000 0.221 85 G HA3 -0.344 3.618 3.960 0.003 0.000 0.221 85 G C 0.691 175.475 174.900 -0.193 0.000 1.472 85 G CA 0.351 45.147 45.100 -0.505 0.000 0.962 85 G HN 0.449 nan 8.290 nan 0.000 0.671 86 D N 1.842 122.161 120.400 -0.134 0.000 2.369 86 D HA 0.350 4.992 4.640 0.003 0.000 0.211 86 D C 1.151 177.461 176.300 0.016 0.000 1.077 86 D CA 1.402 55.331 54.000 -0.118 0.000 0.842 86 D CB 0.612 41.340 40.800 -0.119 0.000 0.947 86 D HN 0.874 nan 8.370 nan 0.000 0.509 87 T N -2.511 112.114 114.554 0.118 0.000 2.896 87 T HA 0.858 5.210 4.350 0.003 0.000 0.297 87 T C -0.706 174.128 174.700 0.223 0.000 1.108 87 T CA -0.907 61.347 62.100 0.257 0.000 1.004 87 T CB 2.745 71.679 68.868 0.110 0.000 1.159 87 T HN -0.071 nan 8.240 nan 0.000 0.499 88 A N 1.005 123.952 122.820 0.212 0.000 2.599 88 A HA 0.957 5.279 4.320 0.003 0.000 0.290 88 A C -0.373 177.262 177.584 0.086 0.000 1.101 88 A CA -0.413 51.683 52.037 0.098 0.000 0.674 88 A CB 1.156 20.129 19.000 -0.046 0.000 1.277 88 A HN 1.939 nan 8.150 nan 0.000 0.419 92 A N 2.473 125.206 122.820 -0.145 0.000 2.572 92 A HA 0.662 4.984 4.320 0.003 0.000 0.295 92 A C -1.913 175.589 177.584 -0.137 0.000 1.072 92 A CA -0.626 51.235 52.037 -0.293 0.000 0.691 92 A CB 1.084 19.741 19.000 -0.572 0.000 1.291 92 A HN 0.448 nan 8.150 nan 0.000 0.404 93 Y N -0.065 119.993 120.300 -0.403 0.000 2.304 93 Y HA 0.526 5.078 4.550 0.003 0.000 0.327 93 Y C 0.530 176.213 175.900 -0.361 0.000 1.209 93 Y CA -0.918 57.004 58.100 -0.298 0.000 1.299 93 Y CB 1.524 39.854 38.460 -0.217 0.000 1.249 93 Y HN 0.508 nan 8.280 nan 0.000 0.519 94 V N 4.987 124.815 119.914 -0.144 0.000 2.656 94 V HA 0.538 4.660 4.120 0.003 0.000 0.307 94 V C -0.864 175.215 176.094 -0.025 0.000 1.051 94 V CA -0.908 61.280 62.300 -0.186 0.000 0.893 94 V CB 1.730 33.327 31.823 -0.377 0.000 0.999 94 V HN 0.608 nan 8.190 nan 0.000 0.426 95 I N 6.931 127.521 120.570 0.033 0.000 2.337 95 I HA 0.591 4.763 4.170 0.003 0.000 0.285 95 I C 0.781 176.957 176.117 0.099 0.000 1.041 95 I CA -0.023 61.318 61.300 0.069 0.000 1.199 95 I CB 1.173 39.187 38.000 0.025 0.000 1.370 95 I HN 0.719 nan 8.210 nan 0.000 0.470 99 V N 0.390 120.401 119.914 0.162 0.000 2.686 99 V HA 0.857 4.979 4.120 0.003 0.000 0.306 99 V C 0.706 176.837 176.094 0.061 0.000 1.065 99 V CA 0.431 62.799 62.300 0.113 0.000 0.894 99 V CB 1.594 33.493 31.823 0.126 0.000 1.004 99 V HN 1.628 nan 8.190 nan 0.000 0.424 100 G N 3.887 112.716 108.800 0.048 0.000 2.599 100 G HA2 0.279 4.241 3.960 0.003 0.000 0.264 100 G HA3 0.279 4.241 3.960 0.003 0.000 0.264 100 G C 0.437 175.332 174.900 -0.008 0.000 1.200 100 G CA -0.390 44.719 45.100 0.016 0.000 0.896 100 G HN 0.880 nan 8.290 nan 0.000 0.536 101 K N -0.299 120.085 120.400 -0.028 0.000 2.280 101 K HA -0.103 4.219 4.320 0.003 0.000 0.202 101 K C 1.515 178.110 176.600 -0.009 0.000 1.047 101 K CA 1.457 57.725 56.287 -0.031 0.000 0.942 101 K CB 0.132 32.610 32.500 -0.037 0.000 0.739 101 K HN 0.647 nan 8.250 nan 0.000 0.457 102 D N -0.900 119.501 120.400 0.001 0.000 2.340 102 D HA 0.018 4.660 4.640 0.003 0.000 0.220 102 D C 1.063 177.373 176.300 0.016 0.000 1.039 102 D CA 0.687 54.692 54.000 0.008 0.000 0.866 102 D CB 0.177 40.982 40.800 0.008 0.000 0.913 102 D HN 0.229 nan 8.370 nan 0.000 0.523 103 G N 0.286 109.099 108.800 0.021 0.000 2.176 103 G HA2 -0.321 3.640 3.960 0.003 0.000 0.253 103 G HA3 -0.321 3.640 3.960 0.003 0.000 0.253 103 G C 0.228 175.151 174.900 0.037 0.000 0.979 103 G CA -0.146 44.973 45.100 0.031 0.000 0.641 103 G HN 0.448 nan 8.290 nan 0.000 0.530 104 R N 0.833 121.355 120.500 0.037 0.000 2.265 104 R HA 0.618 4.960 4.340 0.003 0.000 0.314 104 R C 0.650 176.984 176.300 0.057 0.000 1.053 104 R CA 0.351 56.476 56.100 0.042 0.000 0.931 104 R CB 1.139 31.461 30.300 0.038 0.000 1.024 104 R HN 0.447 nan 8.270 nan 0.000 0.457 105 A N 2.639 125.495 122.820 0.059 0.000 2.286 105 A HA 0.531 4.853 4.320 0.003 0.000 0.286 105 A C -0.650 176.983 177.584 0.081 0.000 1.097 105 A CA -0.535 51.546 52.037 0.073 0.000 0.821 105 A CB 1.468 20.505 19.000 0.062 0.000 1.076 105 A HN 0.484 nan 8.150 nan 0.000 0.490 106 V N 0.810 120.785 119.914 0.102 0.000 2.808 106 V HA 0.731 4.853 4.120 0.003 0.000 0.308 106 V C -0.798 175.363 176.094 0.112 0.000 1.099 106 V CA -0.076 62.291 62.300 0.112 0.000 0.920 106 V CB 2.435 34.344 31.823 0.143 0.000 1.014 106 V HN 0.997 nan 8.190 nan 0.000 0.425 107 T N 5.572 120.188 114.554 0.104 0.000 2.881 107 T HA 0.500 4.852 4.350 0.003 0.000 0.291 107 T C -0.879 173.904 174.700 0.138 0.000 0.990 107 T CA -0.318 61.843 62.100 0.101 0.000 0.976 107 T CB 1.505 70.413 68.868 0.066 0.000 0.970 107 T HN 0.547 nan 8.240 nan 0.000 0.438 108 V N 4.487 124.504 119.914 0.172 0.000 2.383 108 V HA 0.356 4.478 4.120 0.003 0.000 0.275 108 V C -0.024 176.171 176.094 0.169 0.000 1.036 108 V CA -0.867 61.575 62.300 0.237 0.000 0.889 108 V CB 0.857 32.837 31.823 0.262 0.000 0.985 108 V HN 0.814 nan 8.190 nan 0.000 0.459 109 N N 3.873 122.675 118.700 0.170 0.000 2.485 109 N HA 0.692 5.434 4.740 0.003 0.000 0.243 109 N C 0.319 175.889 175.510 0.101 0.000 0.987 109 N CA -0.060 53.044 53.050 0.090 0.000 0.940 109 N CB 1.670 40.185 38.487 0.048 0.000 1.122 109 N HN 0.902 nan 8.380 nan 0.000 0.509 110 G N 1.158 109.967 108.800 0.015 0.000 2.677 110 G HA2 0.524 4.486 3.960 0.003 0.000 0.283 110 G HA3 0.524 4.486 3.960 0.003 0.000 0.283 110 G C -1.350 173.469 174.900 -0.136 0.000 1.221 110 G CA -0.691 44.385 45.100 -0.040 0.000 0.851 110 G HN 0.356 nan 8.290 nan 0.000 0.504 111 R N -0.831 119.611 120.500 -0.097 0.000 2.686 111 R HA 0.516 4.858 4.340 0.003 0.000 0.283 111 R C -1.781 174.483 176.300 -0.059 0.000 0.978 111 R CA -0.733 55.245 56.100 -0.204 0.000 0.897 111 R CB 2.264 32.329 30.300 -0.392 0.000 1.192 111 R HN 0.401 nan 8.270 nan 0.000 0.457 112 Y N 1.418 121.525 120.300 -0.323 0.000 2.342 112 Y HA 0.434 4.986 4.550 0.003 0.000 0.334 112 Y C -0.408 175.271 175.900 -0.368 0.000 1.067 112 Y CA -1.394 56.663 58.100 -0.072 0.000 1.128 112 Y CB 1.017 39.537 38.460 0.100 0.000 1.200 112 Y HN 0.400 nan 8.280 nan 0.000 0.464 113 F N 3.908 124.128 119.950 0.449 0.000 2.496 113 F HA 0.413 4.941 4.527 0.003 0.000 0.341 113 F C -0.924 175.147 175.800 0.452 0.000 1.134 113 F CA -0.839 57.366 58.000 0.341 0.000 0.968 113 F CB 0.750 39.855 39.000 0.175 0.000 1.205 113 F HN 0.182 nan 8.300 nan 0.000 0.436 114 F N 2.059 122.158 119.950 0.248 0.000 2.443 114 F HA 0.450 4.978 4.527 0.003 0.000 0.335 114 F C 0.208 176.087 175.800 0.131 0.000 1.104 114 F CA -1.191 56.896 58.000 0.146 0.000 1.013 114 F CB 1.473 40.494 39.000 0.036 0.000 1.136 114 F HN 0.403 nan 8.300 nan 0.000 0.470 115 E N 2.942 123.247 120.200 0.175 0.000 2.171 115 E HA 0.616 4.968 4.350 0.003 0.000 0.271 115 E C -1.200 175.478 176.600 0.130 0.000 0.916 115 E CA -0.880 55.605 56.400 0.142 0.000 0.774 115 E CB 2.470 32.230 29.700 0.100 0.000 1.128 115 E HN 0.409 nan 8.360 nan 0.000 0.403 116 V N 0.262 120.283 119.914 0.178 0.000 2.962 116 V HA 0.714 4.836 4.120 0.003 0.000 0.313 116 V C -0.699 175.633 176.094 0.396 0.000 1.099 116 V CA -1.119 61.340 62.300 0.264 0.000 0.971 116 V CB 2.091 34.076 31.823 0.270 0.000 1.028 116 V HN 0.688 nan 8.190 nan 0.000 0.430 117 R N 1.619 122.359 120.500 0.399 0.000 2.686 117 R HA 0.572 4.914 4.340 0.003 0.000 0.286 117 R C -0.535 175.807 176.300 0.070 0.000 0.969 117 R CA -0.803 55.446 56.100 0.249 0.000 0.898 117 R CB 2.110 32.473 30.300 0.104 0.000 1.183 117 R HN 0.953 nan 8.270 nan 0.000 0.456 118 R N 2.312 122.583 120.500 -0.383 0.000 2.316 118 R HA 0.145 4.486 4.340 0.003 0.000 0.314 118 R C -0.611 175.474 176.300 -0.358 0.000 1.069 118 R CA 0.282 55.893 56.100 -0.816 0.000 0.959 118 R CB 0.729 30.392 30.300 -1.063 0.000 0.987 118 R HN 0.829 nan 8.270 nan 0.000 0.446 119 T N -0.475 113.920 114.554 -0.265 0.000 2.910 119 T HA 0.310 4.662 4.350 0.003 0.000 0.287 119 T C 1.220 175.843 174.700 -0.129 0.000 1.050 119 T CA -0.146 61.870 62.100 -0.139 0.000 1.011 119 T CB 1.585 70.418 68.868 -0.060 0.000 1.195 119 T HN 0.528 nan 8.240 nan 0.000 0.540 120 E N -0.028 120.123 120.200 -0.082 0.000 2.265 120 E HA -0.040 4.312 4.350 0.003 0.000 0.196 120 E C 1.495 178.067 176.600 -0.047 0.000 0.996 120 E CA 0.960 57.322 56.400 -0.064 0.000 0.832 120 E CB -0.551 29.123 29.700 -0.044 0.000 0.756 120 E HN 0.569 nan 8.360 nan 0.000 0.491 121 K N -0.394 119.985 120.400 -0.035 0.000 2.493 121 K HA 0.396 4.718 4.320 0.003 0.000 0.207 121 K C 0.665 177.259 176.600 -0.011 0.000 1.033 121 K CA 0.423 56.702 56.287 -0.013 0.000 1.161 121 K CB 0.269 32.776 32.500 0.010 0.000 0.873 121 K HN 0.531 nan 8.250 nan 0.000 0.491 122 G N 0.836 109.604 108.800 -0.053 0.000 2.566 122 G HA2 -0.209 3.753 3.960 0.003 0.000 0.599 122 G HA3 -0.209 3.753 3.960 0.003 0.000 0.599 122 G C -1.343 173.530 174.900 -0.044 0.000 1.292 122 G CA -1.086 43.985 45.100 -0.048 0.000 0.922 122 G HN 0.202 nan 8.290 nan 0.000 0.514 123 W N 1.221 122.532 121.300 0.019 0.000 2.264 123 W HA 0.558 5.220 4.660 0.003 0.000 0.331 123 W C 0.825 177.356 176.519 0.019 0.000 1.364 123 W CA 0.140 57.501 57.345 0.027 0.000 1.253 123 W CB 0.732 30.214 29.460 0.036 0.000 1.215 123 W HN 0.350 nan 8.180 nan 0.000 0.561 124 K N 2.244 122.808 120.400 0.272 0.000 2.435 124 K HA 0.663 4.985 4.320 0.003 0.000 0.251 124 K C -0.713 175.962 176.600 0.125 0.000 0.954 124 K CA -1.147 55.226 56.287 0.144 0.000 0.820 124 K CB 1.853 34.414 32.500 0.102 0.000 1.292 124 K HN 0.414 nan 8.250 nan 0.000 0.436 125 A N 0.898 123.700 122.820 -0.030 0.000 2.362 125 A HA 0.297 4.618 4.320 0.003 0.000 0.276 125 A C 1.005 178.627 177.584 0.062 0.000 1.153 125 A CA -0.007 51.961 52.037 -0.116 0.000 0.813 125 A CB -0.151 18.440 19.000 -0.681 0.000 1.081 125 A HN 0.767 nan 8.150 nan 0.000 0.507 126 T N -0.127 114.472 114.554 0.074 0.000 3.037 126 T HA 0.274 4.625 4.350 0.003 0.000 0.252 126 T C 0.677 175.427 174.700 0.083 0.000 1.073 126 T CA 0.316 62.477 62.100 0.101 0.000 1.091 126 T CB -0.022 68.895 68.868 0.082 0.000 0.935 126 T HN 0.702 nan 8.240 nan 0.000 0.488 127 R N -0.262 120.262 120.500 0.040 0.000 2.566 127 R HA 0.494 4.836 4.340 0.003 0.000 0.271 127 R C -2.513 173.770 176.300 -0.028 0.000 1.071 127 R CA -0.890 55.220 56.100 0.017 0.000 0.915 127 R CB 1.649 31.958 30.300 0.015 0.000 1.228 127 R HN 0.234 nan 8.270 nan 0.000 0.449 128 Y N 3.267 123.427 120.300 -0.234 0.000 2.354 128 Y HA 0.502 5.054 4.550 0.003 0.000 0.330 128 Y C -1.362 174.366 175.900 -0.287 0.000 1.011 128 Y CA -0.405 57.486 58.100 -0.348 0.000 1.099 128 Y CB 1.725 39.853 38.460 -0.553 0.000 1.179 128 Y HN 0.764 nan 8.280 nan 0.000 0.442 132 F N -0.218 119.767 119.950 0.058 0.000 2.425 132 F HA 0.609 5.138 4.527 0.003 0.000 0.331 132 F C 0.594 176.385 175.800 -0.015 0.000 1.085 132 F CA -0.590 57.422 58.000 0.020 0.000 1.028 132 F CB 1.358 40.368 39.000 0.017 0.000 1.177 132 F HN 0.189 nan 8.300 nan 0.000 0.487 136 L N 1.277 122.201 121.223 -0.497 0.000 2.593 136 L HA 0.329 4.671 4.340 0.003 0.000 0.287 136 L C -0.102 176.720 176.870 -0.079 0.000 1.243 136 L CA 1.256 55.959 54.840 -0.228 0.000 0.890 136 L CB 0.192 42.126 42.059 -0.207 0.000 1.134 136 L HN 0.428 nan 8.230 nan 0.000 0.502 137 S N 4.067 119.771 115.700 0.007 0.000 2.433 137 S HA 0.765 5.237 4.470 0.003 0.000 0.310 137 S C 0.376 175.001 174.600 0.041 0.000 1.097 137 S CA -0.025 58.185 58.200 0.016 0.000 1.103 137 S CB 0.930 64.145 63.200 0.026 0.000 0.992 137 S HN 1.342 nan 8.310 nan 0.000 0.469 138 G N 2.551 111.369 108.800 0.030 0.000 2.498 138 G HA2 -0.173 3.788 3.960 0.003 0.000 0.245 138 G HA3 -0.173 3.788 3.960 0.003 0.000 0.245 138 G C -0.139 174.790 174.900 0.049 0.000 1.204 138 G CA 0.023 45.149 45.100 0.042 0.000 0.933 138 G HN 0.942 nan 8.290 nan 0.000 0.574 139 T N -0.472 114.122 114.554 0.067 0.000 2.912 139 T HA 0.630 4.982 4.350 0.003 0.000 0.299 139 T C 0.707 175.464 174.700 0.095 0.000 1.052 139 T CA -0.201 61.940 62.100 0.069 0.000 0.996 139 T CB 1.347 70.245 68.868 0.051 0.000 1.070 139 T HN 0.812 nan 8.240 nan 0.000 0.465 140 L N 3.094 124.377 121.223 0.100 0.000 2.653 140 L HA 0.262 4.604 4.340 0.003 0.000 0.231 140 L C 1.267 178.181 176.870 0.073 0.000 1.153 140 L CA -0.070 54.837 54.840 0.112 0.000 0.933 140 L CB 0.086 42.231 42.059 0.144 0.000 1.175 140 L HN 0.612 nan 8.230 nan 0.000 0.473 141 D N 0.473 120.905 120.400 0.054 0.000 2.182 141 D HA -0.162 4.479 4.640 0.003 0.000 0.201 141 D C 1.662 177.968 176.300 0.011 0.000 0.986 141 D CA 1.091 55.109 54.000 0.029 0.000 0.847 141 D CB 0.030 40.845 40.800 0.024 0.000 0.942 141 D HN 0.208 nan 8.370 nan 0.000 0.467 142 N N -0.098 118.615 118.700 0.021 0.000 2.550 142 N HA 0.005 4.747 4.740 0.003 0.000 0.186 142 N C 1.056 176.538 175.510 -0.047 0.000 1.110 142 N CA 0.393 53.444 53.050 0.001 0.000 0.912 142 N CB 0.328 38.833 38.487 0.030 0.000 0.968 142 N HN 0.103 nan 8.380 nan 0.000 0.448 143 A N -0.117 122.672 122.820 -0.051 0.000 2.348 143 A HA 0.153 4.475 4.320 0.003 0.000 0.224 143 A C 0.920 178.396 177.584 -0.179 0.000 1.227 143 A CA 0.108 52.037 52.037 -0.180 0.000 0.885 143 A CB 0.431 19.408 19.000 -0.039 0.000 0.933 143 A HN 0.035 nan 8.150 nan 0.000 0.506 144 K N 0.000 120.354 120.400 -0.077 0.000 2.780 144 K HA 0.000 4.322 4.320 0.003 0.000 0.191 144 K CA 0.000 56.260 56.287 -0.044 0.000 0.838 144 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543