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_F 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 0.000 175.847 176.000 -0.255 0.000 1.003 2 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 2 Q CB 0.000 28.802 28.738 0.107 0.000 1.108 3 C N 4.110 123.128 119.300 -0.469 0.000 2.657 3 C HA 0.410 4.870 4.460 0.000 0.000 0.404 3 C C -1.714 172.964 174.990 -0.520 0.000 1.369 3 C CA -0.922 57.500 59.018 -0.993 0.000 1.665 3 C CB -0.292 27.047 27.740 -0.668 0.000 2.453 3 C HN 0.288 nan 8.230 nan 0.000 0.599 4 P HA 0.120 nan 4.420 nan 0.000 0.267 4 P C 0.930 178.137 177.300 -0.155 0.000 1.200 4 P CA 0.154 63.143 63.100 -0.186 0.000 0.772 4 P CB 0.417 32.073 31.700 -0.072 0.000 0.855 5 I N 1.405 121.913 120.570 -0.102 0.000 2.208 5 I HA -0.267 3.904 4.170 0.000 0.000 0.245 5 I C 2.157 178.226 176.117 -0.079 0.000 1.097 5 I CA 1.403 62.647 61.300 -0.093 0.000 1.363 5 I CB -0.496 37.464 38.000 -0.066 0.000 1.051 5 I HN 0.475 nan 8.210 nan 0.000 0.413 6 E N 0.778 120.954 120.200 -0.040 0.000 2.085 6 E HA -0.246 4.104 4.350 0.000 0.000 0.194 6 E C 1.376 177.979 176.600 0.005 0.000 0.994 6 E CA 1.449 57.845 56.400 -0.006 0.000 0.801 6 E CB -0.685 29.034 29.700 0.032 0.000 0.743 6 E HN 0.536 nan 8.360 nan 0.000 0.453 7 D N 1.009 121.417 120.400 0.013 0.000 2.149 7 D HA -0.108 4.532 4.640 0.000 0.000 0.201 7 D C 2.070 178.209 176.300 -0.268 0.000 0.972 7 D CA 0.718 54.716 54.000 -0.004 0.000 0.835 7 D CB -0.293 40.593 40.800 0.143 0.000 0.966 7 D HN 0.184 nan 8.370 nan 0.000 0.476 8 R N 0.950 121.305 120.500 -0.241 0.000 2.094 8 R HA -0.144 4.197 4.340 0.000 0.000 0.239 8 R C 2.405 178.546 176.300 -0.265 0.000 1.137 8 R CA 1.105 57.049 56.100 -0.260 0.000 0.943 8 R CB -0.442 29.738 30.300 -0.201 0.000 0.850 8 R HN 0.180 nan 8.270 nan 0.000 0.433 9 L N 0.175 121.279 121.223 -0.199 0.000 2.093 9 L HA -0.089 4.251 4.340 0.000 0.000 0.208 9 L C 2.799 179.557 176.870 -0.186 0.000 1.085 9 L CA 1.107 55.830 54.840 -0.195 0.000 0.755 9 L CB -0.594 41.389 42.059 -0.127 0.000 0.904 9 L HN 0.344 nan 8.230 nan 0.000 0.435 10 A N 0.586 123.325 122.820 -0.134 0.000 1.902 10 A HA -0.178 4.142 4.320 0.000 0.000 0.217 10 A C 2.200 179.693 177.584 -0.152 0.000 1.181 10 A CA 1.561 53.561 52.037 -0.061 0.000 0.623 10 A CB -0.584 18.500 19.000 0.140 0.000 0.818 10 A HN 0.349 nan 8.150 nan 0.000 0.443 11 I N -1.023 119.341 120.570 -0.344 0.000 2.252 11 I HA -0.267 3.903 4.170 0.000 0.000 0.245 11 I C 2.767 178.697 176.117 -0.312 0.000 1.102 11 I CA 1.607 62.692 61.300 -0.358 0.000 1.385 11 I CB -0.401 37.285 38.000 -0.523 0.000 1.064 11 I HN 0.476 nan 8.210 nan 0.000 0.414 12 Q N 0.950 120.496 119.800 -0.423 0.000 2.077 12 Q HA -0.275 4.066 4.340 0.000 0.000 0.206 12 Q C 1.690 177.422 176.000 -0.447 0.000 0.989 12 Q CA 2.114 57.508 55.803 -0.682 0.000 0.853 12 Q CB 0.045 28.267 28.738 -0.860 0.000 0.907 12 Q HN 0.442 nan 8.270 nan 0.000 0.418 13 D N 0.256 120.490 120.400 -0.277 0.000 2.144 13 D HA -0.104 4.537 4.640 0.000 0.000 0.199 13 D C 0.932 177.181 176.300 -0.086 0.000 0.984 13 D CA 0.299 54.208 54.000 -0.153 0.000 0.834 13 D CB -0.321 40.419 40.800 -0.100 0.000 0.955 13 D HN 0.188 nan 8.370 nan 0.000 0.465 17 A N 0.724 123.584 122.820 0.066 0.000 1.898 17 A HA -0.230 4.090 4.320 0.000 0.000 0.216 17 A C 2.066 179.732 177.584 0.138 0.000 1.181 17 A CA 1.990 54.073 52.037 0.077 0.000 0.620 17 A CB -0.810 18.212 19.000 0.036 0.000 0.819 17 A HN 0.575 nan 8.150 nan 0.000 0.442 18 Y N 0.837 121.157 120.300 0.033 0.000 2.128 18 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 18 Y C 2.627 178.581 175.900 0.090 0.000 1.154 18 Y CA 1.408 59.541 58.100 0.054 0.000 1.149 18 Y CB -0.665 37.843 38.460 0.080 0.000 0.976 18 Y HN 0.303 nan 8.280 nan 0.000 0.505 19 A N -0.155 122.691 122.820 0.043 0.000 1.908 19 A HA -0.280 4.040 4.320 0.000 0.000 0.218 19 A C 2.361 179.927 177.584 -0.030 0.000 1.181 19 A CA 1.959 53.988 52.037 -0.014 0.000 0.627 19 A CB -1.438 17.640 19.000 0.131 0.000 0.818 19 A HN 0.759 nan 8.150 nan 0.000 0.445 20 H N -0.001 119.043 119.070 -0.042 0.000 2.353 20 H HA -0.068 4.488 4.556 0.000 0.000 0.300 20 H C 2.323 177.619 175.328 -0.052 0.000 1.090 20 H CA 1.751 57.779 56.048 -0.033 0.000 1.327 20 H CB -0.218 29.533 29.762 -0.018 0.000 1.383 20 H HN 0.413 nan 8.280 nan 0.000 0.508 21 A N 0.527 123.362 122.820 0.026 0.000 1.877 21 A HA -0.115 4.206 4.320 0.000 0.000 0.216 21 A C 2.875 180.407 177.584 -0.087 0.000 1.186 21 A CA 1.700 53.721 52.037 -0.028 0.000 0.620 21 A CB -0.971 18.019 19.000 -0.017 0.000 0.822 21 A HN 0.302 nan 8.150 nan 0.000 0.443 22 V N 0.674 120.472 119.914 -0.193 0.000 2.407 22 V HA -0.211 3.909 4.120 0.000 0.000 0.248 22 V C 1.718 177.919 176.094 0.178 0.000 1.055 22 V CA 2.246 64.524 62.300 -0.036 0.000 1.049 22 V CB -0.732 30.846 31.823 -0.408 0.000 0.662 22 V HN 0.488 nan 8.190 nan 0.000 0.455 23 D N -0.109 120.305 120.400 0.023 0.000 2.363 23 D HA -0.065 4.576 4.640 0.000 0.000 0.220 23 D C 2.262 178.509 176.300 -0.089 0.000 0.994 23 D CA 1.291 55.334 54.000 0.071 0.000 0.890 23 D CB -0.083 40.714 40.800 -0.006 0.000 0.906 23 D HN 0.638 nan 8.370 nan 0.000 0.530 24 T N -2.017 112.409 114.554 -0.213 0.000 2.962 24 T HA -0.097 4.253 4.350 0.000 0.000 0.270 24 T C 1.513 175.988 174.700 -0.376 0.000 1.088 24 T CA 0.718 62.653 62.100 -0.275 0.000 1.127 24 T CB -0.284 68.425 68.868 -0.266 0.000 0.883 24 T HN -0.006 nan 8.240 nan 0.000 0.493 25 V N 1.034 120.637 119.914 -0.519 0.000 3.883 25 V HA -0.268 3.852 4.120 0.000 0.000 0.217 25 V C 1.384 176.677 176.094 -1.335 0.000 0.472 25 V CA 1.182 62.943 62.300 -0.898 0.000 0.955 25 V CB -3.270 28.280 31.823 -0.454 0.000 1.038 25 V HN 0.956 nan 8.190 nan 0.000 1.215 26 S N -3.783 111.078 115.700 -1.399 0.000 2.660 26 S HA 0.111 4.581 4.470 0.000 0.000 0.262 26 S C 0.314 174.758 174.600 -0.259 0.000 1.006 26 S CA 0.383 58.158 58.200 -0.707 0.000 1.174 26 S CB 0.358 63.362 63.200 -0.327 0.000 0.939 26 S HN 0.463 nan 8.310 nan 0.000 0.438 27 D N 2.279 122.568 120.400 -0.185 0.000 2.517 27 D HA 0.380 5.020 4.640 0.000 0.000 0.220 27 D C 1.061 177.463 176.300 0.169 0.000 1.158 27 D CA -0.286 53.728 54.000 0.023 0.000 0.992 27 D CB -0.246 40.550 40.800 -0.007 0.000 1.058 27 D HN 0.438 nan 8.370 nan 0.000 0.516 28 I N 1.293 122.013 120.570 0.250 0.000 2.286 28 I HA -0.243 3.927 4.170 0.000 0.000 0.248 28 I C 1.448 177.606 176.117 0.069 0.000 1.115 28 I CA 0.761 62.176 61.300 0.192 0.000 1.392 28 I CB 0.091 38.197 38.000 0.176 0.000 1.065 28 I HN 0.216 nan 8.210 nan 0.000 0.418 29 D N 1.247 121.689 120.400 0.069 0.000 2.144 29 D HA -0.142 4.498 4.640 0.000 0.000 0.199 29 D C 2.247 178.576 176.300 0.047 0.000 0.984 29 D CA 1.486 55.517 54.000 0.053 0.000 0.834 29 D CB -0.113 40.722 40.800 0.058 0.000 0.955 29 D HN 0.332 nan 8.370 nan 0.000 0.465 30 A N 0.612 123.463 122.820 0.051 0.000 1.902 30 A HA -0.137 4.183 4.320 0.000 0.000 0.217 30 A C 2.538 180.150 177.584 0.046 0.000 1.181 30 A CA 1.221 53.290 52.037 0.052 0.000 0.623 30 A CB -0.713 18.325 19.000 0.063 0.000 0.818 30 A HN 0.147 nan 8.150 nan 0.000 0.443 31 V N 0.191 120.111 119.914 0.010 0.000 2.295 31 V HA -0.265 3.855 4.120 0.000 0.000 0.246 31 V C 2.553 178.721 176.094 0.123 0.000 1.049 31 V CA 2.000 64.294 62.300 -0.009 0.000 1.024 31 V CB -0.828 30.793 31.823 -0.336 0.000 0.648 31 V HN 0.576 nan 8.190 nan 0.000 0.447 32 L N 0.067 121.296 121.223 0.010 0.000 2.131 32 L HA -0.209 4.131 4.340 0.000 0.000 0.210 32 L C 2.292 179.144 176.870 -0.030 0.000 1.092 32 L CA 1.906 56.669 54.840 -0.128 0.000 0.759 32 L CB -0.678 41.198 42.059 -0.305 0.000 0.903 32 L HN 0.407 nan 8.230 nan 0.000 0.435 33 D N -0.339 120.096 120.400 0.059 0.000 2.309 33 D HA -0.142 4.498 4.640 0.000 0.000 0.212 33 D C 2.036 178.379 176.300 0.072 0.000 0.968 33 D CA 0.534 54.595 54.000 0.101 0.000 0.882 33 D CB 0.237 41.084 40.800 0.078 0.000 0.918 33 D HN 0.026 nan 8.370 nan 0.000 0.503 34 V N -0.159 119.753 119.914 -0.004 0.000 2.626 34 V HA -0.079 4.041 4.120 0.000 0.000 0.252 34 V C 0.467 176.349 176.094 -0.353 0.000 1.067 34 V CA 0.874 63.042 62.300 -0.221 0.000 1.081 34 V CB -0.514 31.061 31.823 -0.413 0.000 0.686 34 V HN 0.088 nan 8.190 nan 0.000 0.468 35 F N 0.250 120.261 119.950 0.101 0.000 2.450 35 F HA 0.471 4.998 4.527 0.000 0.000 0.332 35 F C 0.977 176.930 175.800 0.255 0.000 1.093 35 F CA -0.977 57.099 58.000 0.126 0.000 1.003 35 F CB 0.994 40.039 39.000 0.075 0.000 1.151 35 F HN -0.107 nan 8.300 nan 0.000 0.474 36 T N -1.575 113.179 114.554 0.333 0.000 2.813 36 T HA 0.101 4.451 4.350 0.000 0.000 0.297 36 T C 0.900 175.712 174.700 0.188 0.000 1.036 36 T CA -0.686 61.538 62.100 0.206 0.000 1.044 36 T CB 0.808 69.751 68.868 0.125 0.000 0.993 36 T HN 0.571 nan 8.240 nan 0.000 0.535 37 E N 0.908 121.102 120.200 -0.009 0.000 2.347 37 E HA -0.076 4.275 4.350 0.000 0.000 0.196 37 E C 1.106 177.695 176.600 -0.019 0.000 1.008 37 E CA 0.842 57.153 56.400 -0.149 0.000 0.852 37 E CB -0.128 29.448 29.700 -0.207 0.000 0.783 37 E HN 0.871 nan 8.360 nan 0.000 0.505 38 D N -0.237 120.181 120.400 0.030 0.000 2.424 38 D HA 0.139 4.779 4.640 0.000 0.000 0.220 38 D C 0.290 176.627 176.300 0.061 0.000 1.150 38 D CA -0.315 53.705 54.000 0.034 0.000 0.831 38 D CB -0.196 40.615 40.800 0.019 0.000 0.981 38 D HN -0.093 nan 8.370 nan 0.000 0.500 39 A N 0.290 123.177 122.820 0.111 0.000 2.462 39 A HA 0.423 4.743 4.320 0.000 0.000 0.243 39 A C 0.111 177.731 177.584 0.059 0.000 1.076 39 A CA -0.379 51.736 52.037 0.131 0.000 0.773 39 A CB 0.711 19.877 19.000 0.277 0.000 1.010 39 A HN 0.127 nan 8.150 nan 0.000 0.493 40 V N 2.734 122.672 119.914 0.040 0.000 2.370 40 V HA 0.311 4.431 4.120 0.000 0.000 0.279 40 V C -0.635 175.451 176.094 -0.013 0.000 1.029 40 V CA -0.040 62.260 62.300 0.001 0.000 0.870 40 V CB 0.777 32.587 31.823 -0.021 0.000 0.984 40 V HN 0.720 nan 8.190 nan 0.000 0.451 41 F N 4.744 124.560 119.950 -0.224 0.000 2.311 41 F HA 0.525 5.053 4.527 0.000 0.000 0.371 41 F C -0.162 175.435 175.800 -0.339 0.000 1.083 41 F CA -0.567 57.246 58.000 -0.313 0.000 1.113 41 F CB 0.796 39.539 39.000 -0.428 0.000 1.349 41 F HN 0.516 nan 8.300 nan 0.000 0.470 42 D N 6.570 126.645 120.400 -0.542 0.000 2.438 42 D HA 0.235 4.875 4.640 0.000 0.000 0.257 42 D C -0.177 175.791 176.300 -0.553 0.000 1.148 42 D CA -0.172 53.582 54.000 -0.409 0.000 0.902 42 D CB 0.666 41.309 40.800 -0.260 0.000 1.062 42 D HN 0.614 nan 8.370 nan 0.000 0.518 43 L N 2.569 123.462 121.223 -0.551 0.000 2.791 43 L HA 0.090 4.430 4.340 0.000 0.000 0.239 43 L C 2.058 178.770 176.870 -0.263 0.000 1.203 43 L CA -0.094 54.440 54.840 -0.510 0.000 1.002 43 L CB -0.101 41.612 42.059 -0.576 0.000 1.295 43 L HN 0.310 nan 8.230 nan 0.000 0.504 44 S N -0.209 115.369 115.700 -0.202 0.000 2.402 44 S HA -0.188 4.282 4.470 0.000 0.000 0.233 44 S C 2.059 176.608 174.600 -0.084 0.000 1.030 44 S CA 1.316 59.451 58.200 -0.109 0.000 1.003 44 S CB -0.680 62.465 63.200 -0.092 0.000 0.813 44 S HN 0.499 nan 8.310 nan 0.000 0.477 45 G N 1.203 109.927 108.800 -0.127 0.000 2.479 45 G HA2 -0.003 3.957 3.960 0.000 0.000 0.220 45 G HA3 -0.003 3.957 3.960 0.000 0.000 0.220 45 G C 1.196 176.036 174.900 -0.100 0.000 1.115 45 G CA 0.825 45.868 45.100 -0.096 0.000 0.757 45 G HN 0.581 nan 8.290 nan 0.000 0.560 46 I N 0.395 120.869 120.570 -0.161 0.000 3.976 46 I HA 0.203 4.373 4.170 0.000 0.000 0.337 46 I C 1.812 178.002 176.117 0.122 0.000 1.359 46 I CA 0.757 61.938 61.300 -0.197 0.000 1.098 46 I CB -0.244 37.547 38.000 -0.349 0.000 1.027 46 I HN 0.318 nan 8.210 nan 0.000 0.394 47 G N 1.858 110.706 108.800 0.080 0.000 2.143 47 G HA2 -0.246 3.714 3.960 0.000 0.000 0.249 47 G HA3 -0.246 3.714 3.960 0.000 0.000 0.249 47 G C 0.194 175.131 174.900 0.062 0.000 0.981 47 G CA -0.076 45.078 45.100 0.090 0.000 0.665 47 G HN 0.319 nan 8.290 nan 0.000 0.528 48 L N 0.905 122.145 121.223 0.029 0.000 2.360 48 L HA 0.553 4.893 4.340 0.000 0.000 0.271 48 L C 1.004 177.874 176.870 0.000 0.000 1.057 48 L CA -0.961 53.908 54.840 0.048 0.000 0.803 48 L CB 1.281 43.396 42.059 0.093 0.000 1.207 48 L HN 0.056 nan 8.230 nan 0.000 0.445 49 T N 2.799 117.374 114.554 0.034 0.000 2.928 49 T HA 0.133 4.483 4.350 0.000 0.000 0.305 49 T C -2.131 172.552 174.700 -0.028 0.000 1.035 49 T CA -0.610 61.494 62.100 0.008 0.000 1.145 49 T CB 0.191 69.079 68.868 0.035 0.000 0.963 49 T HN 0.400 nan 8.240 nan 0.000 0.545 50 P HA 0.233 nan 4.420 nan 0.000 0.274 50 P C -0.709 176.573 177.300 -0.030 0.000 1.237 50 P CA -0.476 62.581 63.100 -0.071 0.000 0.793 50 P CB 0.703 32.359 31.700 -0.073 0.000 0.977 51 Q N 0.058 119.849 119.800 -0.015 0.000 2.421 51 Q HA 0.585 4.925 4.340 0.000 0.000 0.280 51 Q C -1.137 174.856 176.000 -0.011 0.000 1.085 51 Q CA -0.956 54.841 55.803 -0.011 0.000 0.807 51 Q CB 2.622 31.339 28.738 -0.035 0.000 1.405 51 Q HN 0.180 nan 8.270 nan 0.000 0.419 52 V N 0.145 120.048 119.914 -0.018 0.000 2.656 52 V HA 0.811 4.931 4.120 0.000 0.000 0.307 52 V C 0.220 176.311 176.094 -0.006 0.000 1.051 52 V CA 0.297 62.591 62.300 -0.010 0.000 0.893 52 V CB 1.596 33.415 31.823 -0.006 0.000 0.999 52 V HN 0.978 nan 8.190 nan 0.000 0.426 53 G N 2.857 111.667 108.800 0.016 0.000 2.829 53 G HA2 -0.213 3.747 3.960 0.000 0.000 0.628 53 G HA3 -0.213 3.747 3.960 0.000 0.000 0.628 53 G C 0.397 175.360 174.900 0.104 0.000 1.412 53 G CA 0.482 45.621 45.100 0.065 0.000 0.864 53 G HN 0.889 nan 8.290 nan 0.000 0.544 54 H N 0.286 119.339 119.070 -0.029 0.000 2.387 54 H HA -0.035 4.521 4.556 0.000 0.000 0.299 54 H C 3.046 178.353 175.328 -0.036 0.000 1.090 54 H CA 1.651 57.683 56.048 -0.025 0.000 1.332 54 H CB 0.025 29.799 29.762 0.019 0.000 1.386 54 H HN 0.708 nan 8.280 nan 0.000 0.516 55 A N 0.869 123.749 122.820 0.101 0.000 1.883 55 A HA -0.144 4.176 4.320 0.000 0.000 0.217 55 A C 2.700 180.285 177.584 0.003 0.000 1.186 55 A CA 1.649 53.713 52.037 0.044 0.000 0.624 55 A CB -1.160 17.860 19.000 0.032 0.000 0.822 55 A HN 0.491 nan 8.150 nan 0.000 0.444 56 G N -0.165 108.624 108.800 -0.018 0.000 2.402 56 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 56 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 56 G C 1.524 176.358 174.900 -0.110 0.000 1.162 56 G CA 1.075 46.146 45.100 -0.047 0.000 0.777 56 G HN 0.480 nan 8.290 nan 0.000 0.539 57 I N 0.210 120.659 120.570 -0.201 0.000 2.315 57 I HA -0.115 4.055 4.170 0.000 0.000 0.248 57 I C 2.790 178.842 176.117 -0.107 0.000 1.117 57 I CA 1.087 62.158 61.300 -0.381 0.000 1.404 57 I CB -0.211 37.439 38.000 -0.583 0.000 1.071 57 I HN 0.119 nan 8.210 nan 0.000 0.419 58 R N 1.356 121.823 120.500 -0.055 0.000 2.081 58 R HA -0.205 4.135 4.340 0.000 0.000 0.235 58 R C 2.409 178.708 176.300 -0.001 0.000 1.131 58 R CA 1.988 58.091 56.100 0.004 0.000 0.960 58 R CB -0.290 30.018 30.300 0.013 0.000 0.856 58 R HN 0.412 nan 8.270 nan 0.000 0.436 59 E N 0.743 120.933 120.200 -0.016 0.000 2.051 59 E HA -0.246 4.104 4.350 0.000 0.000 0.192 59 E C 1.603 178.165 176.600 -0.063 0.000 0.991 59 E CA 1.441 57.826 56.400 -0.025 0.000 0.799 59 E CB -1.065 28.628 29.700 -0.012 0.000 0.748 59 E HN 0.524 nan 8.360 nan 0.000 0.449 60 F N 0.150 119.956 119.950 -0.241 0.000 2.065 60 F HA -0.111 4.416 4.527 0.001 0.000 0.298 60 F C 2.108 177.607 175.800 -0.501 0.000 1.112 60 F CA 2.236 60.006 58.000 -0.384 0.000 1.212 60 F CB -0.345 38.316 39.000 -0.565 0.000 0.975 60 F HN 0.198 nan 8.300 nan 0.000 0.476 61 F N 0.010 119.799 119.950 -0.268 0.000 2.456 61 F HA -0.074 4.453 4.527 0.000 0.000 0.298 61 F C 2.433 177.883 175.800 -0.582 0.000 1.104 61 F CA 1.408 59.043 58.000 -0.609 0.000 1.435 61 F CB -1.225 37.358 39.000 -0.694 0.000 1.078 61 F HN -0.122 nan 8.300 nan 0.000 0.546 62 T N -0.438 114.027 114.554 -0.148 0.000 2.746 62 T HA -0.245 4.105 4.350 0.000 0.000 0.267 62 T C 1.780 176.431 174.700 -0.082 0.000 1.039 62 T CA 1.790 63.859 62.100 -0.052 0.000 1.142 62 T CB -0.443 68.417 68.868 -0.014 0.000 0.866 62 T HN 0.252 nan 8.240 nan 0.000 0.444 63 N N 0.650 119.239 118.700 -0.184 0.000 2.135 63 N HA -0.066 4.674 4.740 0.000 0.000 0.186 63 N C 1.751 177.143 175.510 -0.197 0.000 1.027 63 N CA 0.896 53.837 53.050 -0.181 0.000 0.849 63 N CB -0.408 37.944 38.487 -0.225 0.000 1.002 63 N HN 0.130 nan 8.380 nan 0.000 0.425 64 V N 0.252 119.947 119.914 -0.365 0.000 2.287 64 V HA -0.199 3.921 4.120 0.000 0.000 0.248 64 V C 1.825 177.973 176.094 0.091 0.000 1.053 64 V CA 1.472 63.636 62.300 -0.226 0.000 1.027 64 V CB -0.809 30.775 31.823 -0.397 0.000 0.646 64 V HN 0.273 nan 8.190 nan 0.000 0.447 65 F N 0.734 120.694 119.950 0.016 0.000 2.234 65 F HA -0.012 4.515 4.527 0.000 0.000 0.299 65 F C 2.424 178.198 175.800 -0.044 0.000 1.087 65 F CA 0.629 58.633 58.000 0.007 0.000 1.340 65 F CB -1.511 37.518 39.000 0.048 0.000 1.031 65 F HN 0.132 nan 8.300 nan 0.000 0.500 66 A N -0.367 122.533 122.820 0.134 0.000 1.972 66 A HA -0.121 4.199 4.320 0.000 0.000 0.219 66 A C 1.411 179.003 177.584 0.014 0.000 1.169 66 A CA 1.115 53.182 52.037 0.049 0.000 0.635 66 A CB -0.599 18.411 19.000 0.017 0.000 0.810 66 A HN 0.259 nan 8.150 nan 0.000 0.446 70 H N 0.583 119.592 119.070 -0.101 0.000 2.930 70 H HA 0.561 5.118 4.556 0.000 0.000 0.371 70 H C -1.383 173.952 175.328 0.012 0.000 1.169 70 H CA -0.277 55.736 56.048 -0.058 0.000 1.157 70 H CB 1.314 31.074 29.762 -0.004 0.000 1.789 70 H HN 0.449 nan 8.280 nan 0.000 0.547 71 H N 0.104 119.285 119.070 0.184 0.000 2.806 71 H HA 0.672 5.228 4.556 0.000 0.000 0.367 71 H C -1.098 174.278 175.328 0.080 0.000 1.136 71 H CA -0.989 55.164 56.048 0.176 0.000 1.178 71 H CB 2.424 32.366 29.762 0.300 0.000 1.718 71 H HN 0.723 nan 8.280 nan 0.000 0.540 72 A N 2.429 125.284 122.820 0.059 0.000 2.429 72 A HA 0.399 4.720 4.320 0.000 0.000 0.289 72 A C -1.695 175.649 177.584 -0.401 0.000 1.043 72 A CA -0.671 51.291 52.037 -0.125 0.000 0.722 72 A CB 0.560 19.503 19.000 -0.094 0.000 1.243 72 A HN 0.801 nan 8.150 nan 0.000 0.415 73 H N 1.503 120.493 119.070 -0.133 0.000 2.697 73 H HA 0.411 4.967 4.556 0.000 0.000 0.270 73 H C -1.401 173.843 175.328 -0.139 0.000 1.188 73 H CA -0.162 55.855 56.048 -0.052 0.000 1.322 73 H CB 0.128 29.913 29.762 0.038 0.000 1.405 73 H HN 0.609 nan 8.280 nan 0.000 0.502 74 Y N 2.635 122.933 120.300 -0.003 0.000 2.402 74 Y HA 0.201 4.751 4.550 0.000 0.000 0.333 74 Y C 0.250 176.092 175.900 -0.097 0.000 1.076 74 Y CA -0.270 57.814 58.100 -0.027 0.000 1.299 74 Y CB 0.558 38.993 38.460 -0.042 0.000 1.197 74 Y HN 0.405 nan 8.280 nan 0.000 0.517 75 L N 4.501 125.736 121.223 0.020 0.000 2.333 75 L HA 0.657 4.997 4.340 0.000 0.000 0.280 75 L C 0.062 176.729 176.870 -0.339 0.000 1.004 75 L CA -0.557 54.164 54.840 -0.198 0.000 0.820 75 L CB 1.830 43.807 42.059 -0.137 0.000 1.247 75 L HN 0.775 nan 8.230 nan 0.000 0.416 76 T N -1.515 112.719 114.554 -0.533 0.000 2.778 76 T HA 0.422 4.772 4.350 0.000 0.000 0.293 76 T C -0.027 174.251 174.700 -0.704 0.000 1.144 76 T CA -0.728 61.058 62.100 -0.523 0.000 1.010 76 T CB 1.513 70.233 68.868 -0.246 0.000 1.325 76 T HN 0.530 nan 8.240 nan 0.000 0.515 77 N N -0.664 117.724 118.700 -0.520 0.000 2.735 77 N HA -0.131 4.609 4.740 0.000 0.000 0.248 77 N C -1.008 174.275 175.510 -0.379 0.000 1.083 77 N CA 0.443 53.178 53.050 -0.525 0.000 0.703 77 N CB -2.015 35.831 38.487 -1.067 0.000 1.005 77 N HN 0.572 nan 8.380 nan 0.000 0.550 78 F N 0.544 120.400 119.950 -0.158 0.000 2.608 78 F HA 0.301 4.828 4.527 0.000 0.000 0.380 78 F C 1.262 177.003 175.800 -0.099 0.000 1.083 78 F CA 0.196 58.125 58.000 -0.118 0.000 1.266 78 F CB 0.457 39.390 39.000 -0.113 0.000 1.076 78 F HN 0.187 nan 8.300 nan 0.000 0.574 79 A N 3.328 126.215 122.820 0.112 0.000 2.381 79 A HA 0.658 4.978 4.320 0.000 0.000 0.299 79 A C -1.194 176.433 177.584 0.071 0.000 1.049 79 A CA -0.747 51.329 52.037 0.064 0.000 0.715 79 A CB 1.083 20.110 19.000 0.045 0.000 1.222 79 A HN 0.450 nan 8.150 nan 0.000 0.428 80 V N 3.212 123.149 119.914 0.037 0.000 2.405 80 V HA 0.218 4.338 4.120 0.000 0.000 0.264 80 V C 1.528 177.660 176.094 0.064 0.000 1.048 80 V CA 0.972 63.291 62.300 0.031 0.000 0.966 80 V CB 0.572 32.382 31.823 -0.020 0.000 1.015 80 V HN 1.096 nan 8.190 nan 0.000 0.477 81 T N 0.969 115.581 114.554 0.097 0.000 3.044 81 T HA 0.372 4.722 4.350 0.000 0.000 0.250 81 T C 0.682 175.444 174.700 0.102 0.000 1.081 81 T CA 0.434 62.599 62.100 0.107 0.000 1.040 81 T CB 0.437 69.392 68.868 0.145 0.000 0.962 81 T HN 0.882 nan 8.240 nan 0.000 0.506 82 G N -0.227 108.641 108.800 0.113 0.000 2.732 82 G HA2 0.508 4.468 3.960 0.000 0.000 0.296 82 G HA3 0.508 4.468 3.960 0.000 0.000 0.296 82 G C -2.487 172.522 174.900 0.182 0.000 1.448 82 G CA -0.905 44.269 45.100 0.123 0.000 0.911 82 G HN 0.239 nan 8.290 nan 0.000 0.528 83 Y N 0.778 121.102 120.300 0.040 0.000 2.399 83 Y HA 0.565 5.115 4.550 0.000 0.000 0.327 83 Y C -0.244 175.700 175.900 0.074 0.000 1.111 83 Y CA -0.858 57.273 58.100 0.051 0.000 1.047 83 Y CB 2.314 40.791 38.460 0.029 0.000 1.259 83 Y HN 0.446 nan 8.280 nan 0.000 0.434 84 E N 3.665 123.574 120.200 -0.484 0.000 2.630 84 E HA 0.313 4.663 4.350 0.000 0.000 0.218 84 E C 1.116 177.440 176.600 -0.460 0.000 0.977 84 E CA 0.558 56.761 56.400 -0.329 0.000 1.038 84 E CB 1.220 30.841 29.700 -0.131 0.000 1.051 84 E HN 1.064 nan 8.360 nan 0.000 0.487 85 G N 2.010 110.199 108.800 -1.019 0.000 4.024 85 G HA2 -0.253 3.707 3.960 0.000 0.000 0.206 85 G HA3 -0.253 3.707 3.960 0.000 0.000 0.206 85 G C 0.609 175.409 174.900 -0.167 0.000 1.608 85 G CA 0.182 45.007 45.100 -0.459 0.000 1.221 85 G HN 0.205 nan 8.290 nan 0.000 0.623 86 D N 1.698 122.026 120.400 -0.121 0.000 2.398 86 D HA 0.319 4.959 4.640 0.000 0.000 0.210 86 D C 1.164 177.463 176.300 -0.001 0.000 1.094 86 D CA 1.367 55.294 54.000 -0.122 0.000 0.839 86 D CB 0.845 41.562 40.800 -0.138 0.000 0.963 86 D HN 0.828 nan 8.370 nan 0.000 0.506 87 T N -2.087 112.521 114.554 0.091 0.000 2.906 87 T HA 0.861 5.211 4.350 0.000 0.000 0.295 87 T C -0.546 174.269 174.700 0.191 0.000 1.075 87 T CA -0.876 61.355 62.100 0.218 0.000 1.005 87 T CB 2.903 71.828 68.868 0.096 0.000 1.136 87 T HN -0.045 nan 8.240 nan 0.000 0.498 88 A N 0.947 123.895 122.820 0.212 0.000 2.599 88 A HA 0.878 5.199 4.320 0.000 0.000 0.290 88 A C -0.625 177.023 177.584 0.106 0.000 1.101 88 A CA -0.900 51.203 52.037 0.111 0.000 0.674 88 A CB 1.291 20.302 19.000 0.018 0.000 1.277 88 A HN 1.053 nan 8.150 nan 0.000 0.419 92 A N 2.596 125.333 122.820 -0.137 0.000 2.498 92 A HA 0.686 5.006 4.320 0.000 0.000 0.298 92 A C -1.848 175.659 177.584 -0.127 0.000 1.075 92 A CA -0.599 51.277 52.037 -0.268 0.000 0.714 92 A CB 1.063 19.779 19.000 -0.473 0.000 1.299 92 A HN 0.461 nan 8.150 nan 0.000 0.407 93 Y N -0.027 120.030 120.300 -0.406 0.000 2.304 93 Y HA 0.505 5.056 4.550 0.000 0.000 0.327 93 Y C 0.546 176.219 175.900 -0.378 0.000 1.209 93 Y CA -0.819 57.089 58.100 -0.320 0.000 1.299 93 Y CB 1.488 39.808 38.460 -0.234 0.000 1.249 93 Y HN 0.477 nan 8.280 nan 0.000 0.519 94 V N 5.015 124.809 119.914 -0.200 0.000 2.680 94 V HA 0.535 4.655 4.120 0.000 0.000 0.309 94 V C -0.763 175.292 176.094 -0.066 0.000 1.052 94 V CA -0.933 61.221 62.300 -0.243 0.000 0.908 94 V CB 1.701 33.211 31.823 -0.522 0.000 1.001 94 V HN 0.616 nan 8.190 nan 0.000 0.431 95 I N 6.811 127.389 120.570 0.012 0.000 2.337 95 I HA 0.536 4.706 4.170 0.000 0.000 0.285 95 I C 0.799 176.963 176.117 0.078 0.000 1.041 95 I CA -0.088 61.245 61.300 0.055 0.000 1.199 95 I CB 1.096 39.110 38.000 0.024 0.000 1.370 95 I HN 0.725 nan 8.210 nan 0.000 0.470 99 V N 0.864 120.877 119.914 0.166 0.000 2.638 99 V HA 0.868 4.989 4.120 0.000 0.000 0.306 99 V C 0.704 176.836 176.094 0.062 0.000 1.052 99 V CA 0.426 62.794 62.300 0.114 0.000 0.885 99 V CB 1.532 33.429 31.823 0.124 0.000 0.999 99 V HN 1.599 nan 8.190 nan 0.000 0.424 100 G N 4.072 112.903 108.800 0.051 0.000 2.572 100 G HA2 0.269 4.230 3.960 0.000 0.000 0.261 100 G HA3 0.269 4.230 3.960 0.000 0.000 0.261 100 G C 0.439 175.333 174.900 -0.009 0.000 1.197 100 G CA -0.399 44.712 45.100 0.018 0.000 0.870 100 G HN 0.899 nan 8.290 nan 0.000 0.548 101 K N -0.181 120.202 120.400 -0.030 0.000 2.281 101 K HA -0.105 4.215 4.320 0.000 0.000 0.203 101 K C 1.500 178.094 176.600 -0.010 0.000 1.046 101 K CA 1.443 57.710 56.287 -0.034 0.000 0.938 101 K CB 0.139 32.615 32.500 -0.040 0.000 0.737 101 K HN 0.649 nan 8.250 nan 0.000 0.458 102 D N -0.809 119.591 120.400 0.001 0.000 2.340 102 D HA 0.012 4.653 4.640 0.000 0.000 0.220 102 D C 1.111 177.421 176.300 0.015 0.000 1.039 102 D CA 0.728 54.732 54.000 0.008 0.000 0.866 102 D CB 0.179 40.985 40.800 0.010 0.000 0.913 102 D HN 0.238 nan 8.370 nan 0.000 0.523 103 G N 0.338 109.150 108.800 0.020 0.000 2.176 103 G HA2 -0.317 3.644 3.960 0.000 0.000 0.253 103 G HA3 -0.317 3.644 3.960 0.000 0.000 0.253 103 G C 0.217 175.139 174.900 0.037 0.000 0.979 103 G CA -0.140 44.978 45.100 0.030 0.000 0.641 103 G HN 0.454 nan 8.290 nan 0.000 0.530 104 R N 0.833 121.355 120.500 0.037 0.000 2.340 104 R HA 0.623 4.963 4.340 0.000 0.000 0.300 104 R C 0.610 176.946 176.300 0.059 0.000 1.069 104 R CA 0.347 56.472 56.100 0.043 0.000 0.984 104 R CB 1.135 31.459 30.300 0.040 0.000 1.003 104 R HN 0.462 nan 8.270 nan 0.000 0.459 105 A N 2.626 125.482 122.820 0.060 0.000 2.293 105 A HA 0.532 4.853 4.320 0.000 0.000 0.302 105 A C -0.665 176.967 177.584 0.081 0.000 1.119 105 A CA -0.564 51.518 52.037 0.075 0.000 0.823 105 A CB 1.485 20.523 19.000 0.064 0.000 1.097 105 A HN 0.484 nan 8.150 nan 0.000 0.491 106 V N 1.208 121.184 119.914 0.103 0.000 2.760 106 V HA 0.762 4.882 4.120 0.000 0.000 0.309 106 V C -0.773 175.388 176.094 0.113 0.000 1.077 106 V CA -0.072 62.296 62.300 0.113 0.000 0.910 106 V CB 2.461 34.370 31.823 0.144 0.000 1.008 106 V HN 0.998 nan 8.190 nan 0.000 0.424 107 T N 5.490 120.107 114.554 0.105 0.000 2.937 107 T HA 0.512 4.862 4.350 0.000 0.000 0.297 107 T C -0.942 173.841 174.700 0.139 0.000 0.991 107 T CA -0.333 61.828 62.100 0.101 0.000 0.990 107 T CB 1.516 70.424 68.868 0.066 0.000 0.991 107 T HN 0.537 nan 8.240 nan 0.000 0.440 108 V N 4.293 124.308 119.914 0.169 0.000 2.370 108 V HA 0.391 4.511 4.120 0.000 0.000 0.279 108 V C -0.158 176.034 176.094 0.163 0.000 1.029 108 V CA -0.894 61.553 62.300 0.245 0.000 0.870 108 V CB 1.121 33.101 31.823 0.262 0.000 0.984 108 V HN 0.828 nan 8.190 nan 0.000 0.451 109 N N 3.772 122.577 118.700 0.175 0.000 2.546 109 N HA 0.697 5.438 4.740 0.000 0.000 0.238 109 N C 0.221 175.780 175.510 0.082 0.000 0.984 109 N CA -0.118 52.983 53.050 0.086 0.000 0.935 109 N CB 1.685 40.202 38.487 0.051 0.000 1.122 109 N HN 0.899 nan 8.380 nan 0.000 0.510 110 G N 0.939 109.724 108.800 -0.025 0.000 2.731 110 G HA2 0.542 4.502 3.960 0.000 0.000 0.309 110 G HA3 0.542 4.502 3.960 0.000 0.000 0.309 110 G C -1.340 173.434 174.900 -0.210 0.000 1.273 110 G CA -0.734 44.312 45.100 -0.090 0.000 0.798 110 G HN 0.324 nan 8.290 nan 0.000 0.509 111 R N -0.511 119.884 120.500 -0.175 0.000 2.621 111 R HA 0.458 4.798 4.340 0.000 0.000 0.292 111 R C -1.625 174.621 176.300 -0.090 0.000 0.969 111 R CA -0.734 55.196 56.100 -0.282 0.000 0.887 111 R CB 2.158 32.183 30.300 -0.458 0.000 1.180 111 R HN 0.414 nan 8.270 nan 0.000 0.450 112 Y N 1.847 121.972 120.300 -0.292 0.000 2.323 112 Y HA 0.390 4.940 4.550 0.000 0.000 0.331 112 Y C -0.210 175.506 175.900 -0.307 0.000 1.092 112 Y CA -1.324 56.747 58.100 -0.049 0.000 1.150 112 Y CB 0.864 39.398 38.460 0.124 0.000 1.200 112 Y HN 0.399 nan 8.280 nan 0.000 0.472 113 F N 3.814 124.029 119.950 0.442 0.000 2.445 113 F HA 0.405 4.932 4.527 0.000 0.000 0.348 113 F C -0.919 175.153 175.800 0.453 0.000 1.125 113 F CA -0.800 57.398 58.000 0.330 0.000 0.983 113 F CB 0.753 39.852 39.000 0.166 0.000 1.198 113 F HN 0.171 nan 8.300 nan 0.000 0.436 114 F N 2.667 122.762 119.950 0.242 0.000 2.420 114 F HA 0.429 4.956 4.527 0.000 0.000 0.342 114 F C 0.351 176.233 175.800 0.137 0.000 1.113 114 F CA -1.190 56.897 58.000 0.145 0.000 1.059 114 F CB 1.231 40.256 39.000 0.042 0.000 1.128 114 F HN 0.323 nan 8.300 nan 0.000 0.475 115 E N 3.327 123.646 120.200 0.198 0.000 2.216 115 E HA 0.552 4.902 4.350 0.000 0.000 0.279 115 E C -0.653 176.040 176.600 0.155 0.000 0.997 115 E CA -0.463 56.031 56.400 0.157 0.000 0.817 115 E CB 2.169 31.931 29.700 0.104 0.000 1.096 115 E HN 0.394 nan 8.360 nan 0.000 0.393 116 V N 0.001 120.037 119.914 0.203 0.000 3.040 116 V HA 0.732 4.852 4.120 0.000 0.000 0.312 116 V C -0.426 175.907 176.094 0.399 0.000 1.115 116 V CA -1.147 61.328 62.300 0.292 0.000 0.998 116 V CB 2.549 34.557 31.823 0.309 0.000 1.042 116 V HN 0.653 nan 8.190 nan 0.000 0.433 117 R N 1.618 122.360 120.500 0.403 0.000 2.673 117 R HA 0.535 4.875 4.340 0.000 0.000 0.281 117 R C -0.764 175.521 176.300 -0.025 0.000 0.991 117 R CA -0.840 55.389 56.100 0.217 0.000 0.896 117 R CB 2.254 32.607 30.300 0.088 0.000 1.201 117 R HN 0.966 nan 8.270 nan 0.000 0.457 118 R N 2.516 122.710 120.500 -0.510 0.000 2.296 118 R HA 0.109 4.449 4.340 0.000 0.000 0.323 118 R C -0.373 175.700 176.300 -0.379 0.000 1.067 118 R CA 0.345 55.923 56.100 -0.870 0.000 0.946 118 R CB 0.601 30.252 30.300 -1.082 0.000 0.991 118 R HN 0.790 nan 8.270 nan 0.000 0.448 119 T N -0.570 113.821 114.554 -0.272 0.000 2.841 119 T HA 0.226 4.576 4.350 0.000 0.000 0.276 119 T C 0.898 175.520 174.700 -0.131 0.000 1.003 119 T CA -0.909 61.105 62.100 -0.143 0.000 0.995 119 T CB 1.327 70.155 68.868 -0.066 0.000 1.260 119 T HN 0.416 nan 8.240 nan 0.000 0.581 120 E N 0.354 120.506 120.200 -0.082 0.000 2.265 120 E HA -0.055 4.295 4.350 0.000 0.000 0.196 120 E C 1.095 177.665 176.600 -0.050 0.000 0.996 120 E CA 1.073 57.435 56.400 -0.063 0.000 0.832 120 E CB -0.099 29.576 29.700 -0.042 0.000 0.756 120 E HN 0.640 nan 8.360 nan 0.000 0.491 121 K N -0.159 120.216 120.400 -0.041 0.000 2.440 121 K HA 0.309 4.630 4.320 0.000 0.000 0.206 121 K C 0.444 177.035 176.600 -0.015 0.000 1.025 121 K CA 0.292 56.569 56.287 -0.016 0.000 1.135 121 K CB 1.226 33.731 32.500 0.007 0.000 0.856 121 K HN 0.123 nan 8.250 nan 0.000 0.502 122 G N 0.970 109.733 108.800 -0.061 0.000 2.549 122 G HA2 -0.224 3.737 3.960 0.000 0.000 0.404 122 G HA3 -0.224 3.737 3.960 0.000 0.000 0.404 122 G C -1.449 173.407 174.900 -0.073 0.000 1.292 122 G CA -1.119 43.943 45.100 -0.063 0.000 0.935 122 G HN 0.207 nan 8.290 nan 0.000 0.512 123 W N 1.352 122.664 121.300 0.019 0.000 2.251 123 W HA 0.572 5.232 4.660 0.000 0.000 0.327 123 W C 0.795 177.327 176.519 0.021 0.000 1.361 123 W CA 0.208 57.570 57.345 0.028 0.000 1.234 123 W CB 0.783 30.263 29.460 0.033 0.000 1.212 123 W HN 0.364 nan 8.180 nan 0.000 0.557 124 K N 2.240 122.805 120.400 0.274 0.000 2.477 124 K HA 0.646 4.967 4.320 0.000 0.000 0.255 124 K C -0.805 175.880 176.600 0.141 0.000 0.952 124 K CA -1.124 55.253 56.287 0.150 0.000 0.826 124 K CB 1.803 34.362 32.500 0.099 0.000 1.331 124 K HN 0.405 nan 8.250 nan 0.000 0.437 125 A N 0.784 123.602 122.820 -0.003 0.000 2.366 125 A HA 0.326 4.646 4.320 0.000 0.000 0.272 125 A C 0.994 178.624 177.584 0.076 0.000 1.135 125 A CA 0.055 52.050 52.037 -0.072 0.000 0.804 125 A CB -0.087 18.581 19.000 -0.554 0.000 1.064 125 A HN 0.773 nan 8.150 nan 0.000 0.499 126 T N -0.190 114.415 114.554 0.085 0.000 3.015 126 T HA 0.286 4.636 4.350 0.000 0.000 0.250 126 T C 0.684 175.433 174.700 0.082 0.000 1.057 126 T CA 0.256 62.419 62.100 0.106 0.000 1.066 126 T CB -0.003 68.918 68.868 0.088 0.000 0.959 126 T HN 0.691 nan 8.240 nan 0.000 0.488 127 R N -0.313 120.206 120.500 0.031 0.000 2.604 127 R HA 0.508 4.848 4.340 0.000 0.000 0.270 127 R C -2.493 173.767 176.300 -0.066 0.000 1.052 127 R CA -0.880 55.221 56.100 0.002 0.000 0.902 127 R CB 1.749 32.053 30.300 0.006 0.000 1.233 127 R HN 0.228 nan 8.270 nan 0.000 0.455 128 Y N 3.056 123.182 120.300 -0.290 0.000 2.373 128 Y HA 0.503 5.053 4.550 0.000 0.000 0.336 128 Y C -1.253 174.432 175.900 -0.359 0.000 0.979 128 Y CA -0.416 57.424 58.100 -0.432 0.000 1.080 128 Y CB 1.726 39.803 38.460 -0.637 0.000 1.190 128 Y HN 0.766 nan 8.280 nan 0.000 0.446 132 F N -0.176 119.807 119.950 0.054 0.000 2.425 132 F HA 0.583 5.110 4.527 0.000 0.000 0.331 132 F C 0.632 176.418 175.800 -0.024 0.000 1.085 132 F CA -0.620 57.389 58.000 0.014 0.000 1.028 132 F CB 1.328 40.337 39.000 0.015 0.000 1.177 132 F HN 0.171 nan 8.300 nan 0.000 0.487 136 L N 1.231 122.154 121.223 -0.501 0.000 2.559 136 L HA 0.388 4.728 4.340 0.000 0.000 0.282 136 L C 0.237 177.050 176.870 -0.096 0.000 1.232 136 L CA 0.896 55.572 54.840 -0.273 0.000 0.885 136 L CB 0.380 42.269 42.059 -0.284 0.000 1.131 136 L HN 0.482 nan 8.230 nan 0.000 0.498 137 S N 4.350 120.046 115.700 -0.006 0.000 2.422 137 S HA 0.762 5.233 4.470 0.000 0.000 0.308 137 S C 0.082 174.705 174.600 0.039 0.000 1.097 137 S CA 0.305 58.511 58.200 0.010 0.000 1.099 137 S CB -0.230 62.983 63.200 0.022 0.000 0.976 137 S HN 1.512 nan 8.310 nan 0.000 0.471 138 G N 3.232 112.049 108.800 0.028 0.000 2.548 138 G HA2 -0.011 3.950 3.960 0.000 0.000 0.208 138 G HA3 -0.011 3.950 3.960 0.000 0.000 0.208 138 G C -0.229 174.700 174.900 0.049 0.000 1.308 138 G CA -0.225 44.903 45.100 0.045 0.000 0.924 138 G HN 1.678 nan 8.290 nan 0.000 0.540 139 T N -2.282 112.311 114.554 0.065 0.000 2.916 139 T HA 0.723 5.074 4.350 0.000 0.000 0.292 139 T C 0.504 175.264 174.700 0.100 0.000 1.055 139 T CA -0.435 61.706 62.100 0.069 0.000 1.009 139 T CB 1.953 70.851 68.868 0.051 0.000 1.118 139 T HN 1.019 nan 8.240 nan 0.000 0.497 140 L N 1.356 122.645 121.223 0.110 0.000 2.928 140 L HA 0.287 4.627 4.340 0.000 0.000 0.246 140 L C 0.940 177.864 176.870 0.091 0.000 1.239 140 L CA -0.246 54.672 54.840 0.130 0.000 1.035 140 L CB -0.064 42.099 42.059 0.173 0.000 1.360 140 L HN 0.675 nan 8.230 nan 0.000 0.529 141 D N 0.499 120.939 120.400 0.067 0.000 2.123 141 D HA -0.169 4.471 4.640 0.000 0.000 0.196 141 D C 1.657 177.972 176.300 0.024 0.000 0.992 141 D CA 1.228 55.252 54.000 0.041 0.000 0.833 141 D CB 0.075 40.895 40.800 0.033 0.000 0.954 141 D HN 0.227 nan 8.370 nan 0.000 0.455 142 N N 0.159 118.879 118.700 0.033 0.000 2.520 142 N HA -0.045 4.695 4.740 0.000 0.000 0.185 142 N C 1.229 176.719 175.510 -0.032 0.000 1.068 142 N CA 0.600 53.658 53.050 0.013 0.000 0.911 142 N CB 0.093 38.605 38.487 0.042 0.000 0.961 142 N HN 0.117 nan 8.380 nan 0.000 0.446 143 A N 0.020 122.828 122.820 -0.019 0.000 2.308 143 A HA 0.115 4.436 4.320 0.000 0.000 0.217 143 A C 0.928 178.449 177.584 -0.106 0.000 1.216 143 A CA 0.244 52.207 52.037 -0.124 0.000 0.864 143 A CB 0.316 19.353 19.000 0.061 0.000 0.902 143 A HN 0.075 nan 8.150 nan 0.000 0.499 144 K N 0.000 120.380 120.400 -0.033 0.000 2.780 144 K HA 0.000 4.320 4.320 0.000 0.000 0.191 144 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 144 K CB 0.000 32.518 32.500 0.030 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543