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_E 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 0.000 175.859 176.000 -0.235 0.000 1.003 2 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 2 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 3 C N 4.913 123.901 119.300 -0.520 0.000 2.638 3 C HA 0.572 5.032 4.460 -0.000 0.000 0.410 3 C C -1.790 172.879 174.990 -0.534 0.000 1.404 3 C CA -0.585 57.783 59.018 -1.084 0.000 1.651 3 C CB -0.561 26.735 27.740 -0.740 0.000 2.495 3 C HN 0.751 nan 8.230 nan 0.000 0.606 4 P HA 0.093 nan 4.420 nan 0.000 0.267 4 P C 0.923 178.129 177.300 -0.157 0.000 1.200 4 P CA 0.245 63.236 63.100 -0.181 0.000 0.772 4 P CB 0.385 32.047 31.700 -0.063 0.000 0.855 5 I N 1.451 121.958 120.570 -0.105 0.000 2.264 5 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 5 I C 2.610 178.678 176.117 -0.082 0.000 1.111 5 I CA 2.210 63.452 61.300 -0.096 0.000 1.382 5 I CB -0.903 37.056 38.000 -0.069 0.000 1.060 5 I HN 0.463 nan 8.210 nan 0.000 0.418 6 E N 0.645 120.820 120.200 -0.043 0.000 2.110 6 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 6 E C 1.753 178.355 176.600 0.004 0.000 0.988 6 E CA 1.844 58.238 56.400 -0.010 0.000 0.804 6 E CB -0.673 29.043 29.700 0.027 0.000 0.745 6 E HN 0.532 nan 8.360 nan 0.000 0.458 7 D N -0.504 119.901 120.400 0.009 0.000 2.149 7 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 7 D C 2.079 178.220 176.300 -0.265 0.000 0.972 7 D CA 1.058 55.057 54.000 -0.000 0.000 0.835 7 D CB -0.244 40.637 40.800 0.136 0.000 0.966 7 D HN 0.400 nan 8.370 nan 0.000 0.476 8 R N 0.984 121.340 120.500 -0.241 0.000 2.083 8 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 8 R C 2.400 178.545 176.300 -0.259 0.000 1.137 8 R CA 0.877 56.820 56.100 -0.262 0.000 0.951 8 R CB -0.413 29.765 30.300 -0.204 0.000 0.851 8 R HN 0.182 nan 8.270 nan 0.000 0.434 9 L N 0.308 121.412 121.223 -0.198 0.000 2.093 9 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 9 L C 2.790 179.548 176.870 -0.188 0.000 1.085 9 L CA 1.216 55.940 54.840 -0.194 0.000 0.755 9 L CB -0.617 41.364 42.059 -0.131 0.000 0.904 9 L HN 0.315 nan 8.230 nan 0.000 0.435 10 A N 0.373 123.112 122.820 -0.135 0.000 1.933 10 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 10 A C 2.194 179.690 177.584 -0.147 0.000 1.175 10 A CA 1.480 53.479 52.037 -0.063 0.000 0.628 10 A CB -0.541 18.532 19.000 0.122 0.000 0.814 10 A HN 0.361 nan 8.150 nan 0.000 0.444 11 I N -0.963 119.414 120.570 -0.322 0.000 2.286 11 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 11 I C 2.748 178.687 176.117 -0.298 0.000 1.104 11 I CA 1.198 62.294 61.300 -0.340 0.000 1.397 11 I CB -0.470 37.227 38.000 -0.504 0.000 1.072 11 I HN 0.394 nan 8.210 nan 0.000 0.417 12 Q N 0.695 120.252 119.800 -0.404 0.000 2.077 12 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 12 Q C 1.795 177.524 176.000 -0.451 0.000 0.989 12 Q CA 1.914 57.325 55.803 -0.653 0.000 0.853 12 Q CB -0.154 28.054 28.738 -0.883 0.000 0.907 12 Q HN 0.458 nan 8.270 nan 0.000 0.418 13 D N 0.249 120.476 120.400 -0.289 0.000 2.144 13 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 13 D C 0.879 177.117 176.300 -0.103 0.000 0.984 13 D CA 0.401 54.298 54.000 -0.171 0.000 0.834 13 D CB -0.322 40.412 40.800 -0.110 0.000 0.955 13 D HN 0.066 nan 8.370 nan 0.000 0.465 17 A N 0.824 123.677 122.820 0.056 0.000 1.902 17 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 17 A C 2.079 179.751 177.584 0.147 0.000 1.181 17 A CA 2.187 54.278 52.037 0.090 0.000 0.623 17 A CB -0.878 18.157 19.000 0.058 0.000 0.818 17 A HN 0.584 nan 8.150 nan 0.000 0.443 18 Y N 0.774 121.104 120.300 0.050 0.000 2.128 18 Y HA -0.159 4.390 4.550 -0.000 0.000 0.284 18 Y C 2.639 178.608 175.900 0.114 0.000 1.154 18 Y CA 1.467 59.617 58.100 0.084 0.000 1.149 18 Y CB -0.711 37.822 38.460 0.122 0.000 0.976 18 Y HN 0.301 nan 8.280 nan 0.000 0.505 19 A N -0.655 122.158 122.820 -0.012 0.000 1.902 19 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 19 A C 2.107 179.673 177.584 -0.030 0.000 1.181 19 A CA 2.018 54.028 52.037 -0.045 0.000 0.623 19 A CB -1.388 17.679 19.000 0.112 0.000 0.818 19 A HN 0.758 nan 8.150 nan 0.000 0.443 20 H N -0.038 119.001 119.070 -0.052 0.000 2.353 20 H HA 0.021 4.577 4.556 -0.000 0.000 0.300 20 H C 2.155 177.454 175.328 -0.048 0.000 1.090 20 H CA 2.007 58.033 56.048 -0.037 0.000 1.327 20 H CB -0.259 29.489 29.762 -0.023 0.000 1.383 20 H HN 0.387 nan 8.280 nan 0.000 0.508 21 A N -0.043 122.716 122.820 -0.101 0.000 1.877 21 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 21 A C 2.706 180.212 177.584 -0.129 0.000 1.186 21 A CA 1.684 53.639 52.037 -0.138 0.000 0.620 21 A CB -0.978 17.982 19.000 -0.066 0.000 0.822 21 A HN 0.329 nan 8.150 nan 0.000 0.443 22 V N 0.908 120.696 119.914 -0.210 0.000 2.332 22 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 22 V C 1.774 177.996 176.094 0.214 0.000 1.055 22 V CA 2.329 64.622 62.300 -0.012 0.000 1.038 22 V CB -0.796 30.823 31.823 -0.341 0.000 0.651 22 V HN 0.499 nan 8.190 nan 0.000 0.450 23 D N -0.049 120.390 120.400 0.065 0.000 2.363 23 D HA -0.064 4.576 4.640 -0.000 0.000 0.220 23 D C 2.233 178.511 176.300 -0.036 0.000 0.994 23 D CA 1.297 55.377 54.000 0.133 0.000 0.890 23 D CB -0.118 40.729 40.800 0.077 0.000 0.906 23 D HN 0.663 nan 8.370 nan 0.000 0.530 24 T N -2.083 112.356 114.554 -0.193 0.000 2.962 24 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 24 T C 1.476 175.952 174.700 -0.373 0.000 1.088 24 T CA 0.592 62.525 62.100 -0.279 0.000 1.127 24 T CB -0.259 68.418 68.868 -0.318 0.000 0.883 24 T HN -0.006 nan 8.240 nan 0.000 0.493 25 V N 1.069 120.668 119.914 -0.525 0.000 4.448 25 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 25 V C 1.317 176.608 176.094 -1.338 0.000 0.492 25 V CA 1.109 62.856 62.300 -0.922 0.000 0.835 25 V CB -3.249 28.305 31.823 -0.449 0.000 0.834 25 V HN 0.945 nan 8.190 nan 0.000 1.243 26 S N -3.818 111.012 115.700 -1.451 0.000 2.660 26 S HA 0.106 4.576 4.470 -0.000 0.000 0.262 26 S C 0.279 174.729 174.600 -0.249 0.000 1.006 26 S CA 0.366 58.146 58.200 -0.700 0.000 1.174 26 S CB 0.365 63.367 63.200 -0.331 0.000 0.939 26 S HN 0.456 nan 8.310 nan 0.000 0.438 27 D N 2.134 122.431 120.400 -0.171 0.000 2.517 27 D HA 0.415 5.055 4.640 -0.000 0.000 0.220 27 D C 0.988 177.375 176.300 0.146 0.000 1.158 27 D CA -0.296 53.711 54.000 0.013 0.000 0.992 27 D CB -0.218 40.558 40.800 -0.039 0.000 1.058 27 D HN 0.449 nan 8.370 nan 0.000 0.516 28 I N 1.253 121.957 120.570 0.223 0.000 2.286 28 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 28 I C 1.517 177.659 176.117 0.041 0.000 1.115 28 I CA 0.680 62.070 61.300 0.151 0.000 1.392 28 I CB 0.117 38.207 38.000 0.149 0.000 1.065 28 I HN 0.205 nan 8.210 nan 0.000 0.418 29 D N 1.238 121.666 120.400 0.047 0.000 2.144 29 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 29 D C 2.252 178.567 176.300 0.025 0.000 0.984 29 D CA 1.501 55.517 54.000 0.027 0.000 0.834 29 D CB -0.058 40.765 40.800 0.037 0.000 0.955 29 D HN 0.350 nan 8.370 nan 0.000 0.465 30 A N 0.537 123.377 122.820 0.033 0.000 1.930 30 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 30 A C 2.511 180.121 177.584 0.043 0.000 1.175 30 A CA 0.866 52.928 52.037 0.042 0.000 0.627 30 A CB -0.530 18.497 19.000 0.045 0.000 0.815 30 A HN 0.133 nan 8.150 nan 0.000 0.443 31 V N 0.210 120.127 119.914 0.006 0.000 2.307 31 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 31 V C 2.520 178.709 176.094 0.157 0.000 1.045 31 V CA 1.883 64.195 62.300 0.021 0.000 1.024 31 V CB -0.767 30.875 31.823 -0.301 0.000 0.651 31 V HN 0.574 nan 8.190 nan 0.000 0.449 32 L N 0.063 121.294 121.223 0.014 0.000 2.131 32 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 32 L C 2.260 179.101 176.870 -0.049 0.000 1.092 32 L CA 1.820 56.582 54.840 -0.129 0.000 0.759 32 L CB -0.691 41.130 42.059 -0.397 0.000 0.903 32 L HN 0.401 nan 8.230 nan 0.000 0.435 33 D N -0.269 120.151 120.400 0.034 0.000 2.311 33 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 33 D C 2.020 178.361 176.300 0.069 0.000 0.972 33 D CA 0.585 54.631 54.000 0.077 0.000 0.887 33 D CB 0.246 41.086 40.800 0.066 0.000 0.915 33 D HN 0.038 nan 8.370 nan 0.000 0.497 34 V N -0.251 119.674 119.914 0.018 0.000 2.667 34 V HA -0.045 4.075 4.120 -0.000 0.000 0.252 34 V C 0.448 176.334 176.094 -0.346 0.000 1.065 34 V CA 0.823 63.003 62.300 -0.200 0.000 1.083 34 V CB -0.441 31.148 31.823 -0.390 0.000 0.692 34 V HN 0.077 nan 8.190 nan 0.000 0.468 35 F N 0.319 120.346 119.950 0.128 0.000 2.450 35 F HA 0.475 5.002 4.527 -0.000 0.000 0.332 35 F C 1.003 176.963 175.800 0.266 0.000 1.093 35 F CA -0.976 57.115 58.000 0.152 0.000 1.003 35 F CB 1.048 40.128 39.000 0.134 0.000 1.151 35 F HN -0.092 nan 8.300 nan 0.000 0.474 36 T N -1.561 113.186 114.554 0.322 0.000 2.748 36 T HA 0.074 4.424 4.350 -0.000 0.000 0.304 36 T C 0.967 175.741 174.700 0.124 0.000 1.041 36 T CA -0.618 61.595 62.100 0.188 0.000 1.033 36 T CB 0.740 69.671 68.868 0.105 0.000 0.995 36 T HN 0.588 nan 8.240 nan 0.000 0.536 37 E N 0.922 121.059 120.200 -0.106 0.000 2.268 37 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 37 E C 1.262 177.799 176.600 -0.105 0.000 0.995 37 E CA 1.088 57.305 56.400 -0.306 0.000 0.836 37 E CB -0.139 29.395 29.700 -0.276 0.000 0.763 37 E HN 0.874 nan 8.360 nan 0.000 0.491 38 D N -0.208 120.178 120.400 -0.023 0.000 2.388 38 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 38 D C 0.315 176.638 176.300 0.038 0.000 1.133 38 D CA -0.239 53.763 54.000 0.003 0.000 0.831 38 D CB -0.225 40.574 40.800 -0.001 0.000 0.962 38 D HN -0.092 nan 8.370 nan 0.000 0.502 39 A N 0.303 123.176 122.820 0.087 0.000 2.498 39 A HA 0.379 4.699 4.320 -0.000 0.000 0.239 39 A C 0.129 177.742 177.584 0.047 0.000 1.068 39 A CA -0.338 51.769 52.037 0.115 0.000 0.766 39 A CB 0.636 19.788 19.000 0.252 0.000 1.003 39 A HN 0.128 nan 8.150 nan 0.000 0.497 40 V N 2.835 122.768 119.914 0.031 0.000 2.370 40 V HA 0.302 4.422 4.120 -0.000 0.000 0.279 40 V C -0.602 175.471 176.094 -0.035 0.000 1.029 40 V CA 0.019 62.312 62.300 -0.012 0.000 0.870 40 V CB 0.787 32.593 31.823 -0.027 0.000 0.984 40 V HN 0.721 nan 8.190 nan 0.000 0.451 41 F N 5.013 124.812 119.950 -0.253 0.000 2.310 41 F HA 0.499 5.026 4.527 -0.000 0.000 0.365 41 F C -0.140 175.422 175.800 -0.397 0.000 1.080 41 F CA -0.602 57.171 58.000 -0.379 0.000 1.187 41 F CB 0.672 39.366 39.000 -0.510 0.000 1.465 41 F HN 0.501 nan 8.300 nan 0.000 0.496 42 D N 6.403 126.483 120.400 -0.534 0.000 2.438 42 D HA 0.227 4.867 4.640 -0.000 0.000 0.257 42 D C -0.197 175.791 176.300 -0.519 0.000 1.148 42 D CA -0.182 53.582 54.000 -0.393 0.000 0.902 42 D CB 0.708 41.365 40.800 -0.240 0.000 1.062 42 D HN 0.602 nan 8.370 nan 0.000 0.518 43 L N 2.699 123.608 121.223 -0.523 0.000 2.848 43 L HA 0.092 4.431 4.340 -0.000 0.000 0.240 43 L C 1.897 178.621 176.870 -0.244 0.000 1.232 43 L CA -0.115 54.437 54.840 -0.481 0.000 1.031 43 L CB -0.030 41.700 42.059 -0.548 0.000 1.338 43 L HN 0.291 nan 8.230 nan 0.000 0.509 44 S N -0.820 114.770 115.700 -0.184 0.000 2.442 44 S HA -0.131 4.339 4.470 -0.000 0.000 0.236 44 S C 2.004 176.558 174.600 -0.078 0.000 1.007 44 S CA 1.003 59.144 58.200 -0.098 0.000 0.965 44 S CB -0.433 62.719 63.200 -0.079 0.000 0.773 44 S HN 0.501 nan 8.310 nan 0.000 0.504 45 G N 2.315 111.044 108.800 -0.119 0.000 2.471 45 G HA2 0.004 3.964 3.960 -0.000 0.000 0.219 45 G HA3 0.004 3.964 3.960 -0.000 0.000 0.219 45 G C 1.263 176.097 174.900 -0.110 0.000 1.125 45 G CA 0.831 45.876 45.100 -0.092 0.000 0.775 45 G HN 0.860 nan 8.290 nan 0.000 0.548 46 I N -3.813 116.650 120.570 -0.178 0.000 3.914 46 I HA 0.587 4.757 4.170 -0.000 0.000 0.333 46 I C 1.165 177.346 176.117 0.106 0.000 1.449 46 I CA 0.194 61.391 61.300 -0.172 0.000 1.135 46 I CB 0.393 38.087 38.000 -0.510 0.000 1.073 46 I HN 0.111 nan 8.210 nan 0.000 0.401 47 G N 1.561 110.402 108.800 0.068 0.000 2.144 47 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 47 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 47 G C -0.159 174.775 174.900 0.057 0.000 0.988 47 G CA -0.025 45.124 45.100 0.083 0.000 0.659 47 G HN 0.364 nan 8.290 nan 0.000 0.522 48 L N 0.563 121.804 121.223 0.029 0.000 2.334 48 L HA 0.637 4.977 4.340 -0.000 0.000 0.270 48 L C 0.732 177.616 176.870 0.023 0.000 1.018 48 L CA -0.973 53.901 54.840 0.057 0.000 0.811 48 L CB 1.595 43.725 42.059 0.118 0.000 1.271 48 L HN 0.052 nan 8.230 nan 0.000 0.443 49 T N 2.278 116.866 114.554 0.056 0.000 2.851 49 T HA 0.223 4.573 4.350 -0.000 0.000 0.298 49 T C -2.311 172.391 174.700 0.002 0.000 0.977 49 T CA -0.864 61.252 62.100 0.027 0.000 1.126 49 T CB 0.671 69.564 68.868 0.042 0.000 0.916 49 T HN 0.305 nan 8.240 nan 0.000 0.529 50 P HA 0.123 nan 4.420 nan 0.000 0.266 50 P C -0.427 176.858 177.300 -0.026 0.000 1.195 50 P CA -0.210 62.851 63.100 -0.065 0.000 0.768 50 P CB 0.544 32.202 31.700 -0.069 0.000 0.838 51 Q N 0.465 120.253 119.800 -0.020 0.000 2.399 51 Q HA 0.694 5.034 4.340 -0.000 0.000 0.276 51 Q C -1.050 174.935 176.000 -0.025 0.000 1.098 51 Q CA -0.954 54.837 55.803 -0.020 0.000 0.827 51 Q CB 2.914 31.618 28.738 -0.058 0.000 1.386 51 Q HN 0.280 nan 8.270 nan 0.000 0.443 52 V N -0.582 119.313 119.914 -0.032 0.000 2.841 52 V HA 0.816 4.936 4.120 -0.000 0.000 0.310 52 V C -0.526 175.557 176.094 -0.019 0.000 1.090 52 V CA 0.683 62.968 62.300 -0.023 0.000 0.930 52 V CB 1.539 33.352 31.823 -0.016 0.000 1.014 52 V HN 0.974 nan 8.190 nan 0.000 0.425 53 G N 4.334 113.135 108.800 0.001 0.000 2.787 53 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.685 53 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.685 53 G C 0.297 175.254 174.900 0.094 0.000 1.437 53 G CA 0.454 45.576 45.100 0.037 0.000 0.872 53 G HN 1.196 nan 8.290 nan 0.000 0.566 54 H N 0.640 119.694 119.070 -0.028 0.000 2.387 54 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 54 H C 3.016 178.324 175.328 -0.034 0.000 1.099 54 H CA 1.747 57.782 56.048 -0.023 0.000 1.315 54 H CB 0.091 29.865 29.762 0.021 0.000 1.380 54 H HN 0.727 nan 8.280 nan 0.000 0.513 55 A N 0.723 123.602 122.820 0.097 0.000 1.933 55 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 55 A C 2.671 180.257 177.584 0.003 0.000 1.175 55 A CA 1.546 53.608 52.037 0.043 0.000 0.628 55 A CB -0.958 18.059 19.000 0.029 0.000 0.814 55 A HN 0.491 nan 8.150 nan 0.000 0.444 56 G N -0.283 108.506 108.800 -0.018 0.000 2.396 56 G HA2 -0.063 3.896 3.960 -0.000 0.000 0.214 56 G HA3 -0.063 3.896 3.960 -0.000 0.000 0.214 56 G C 1.510 176.343 174.900 -0.112 0.000 1.166 56 G CA 0.920 45.991 45.100 -0.048 0.000 0.793 56 G HN 0.448 nan 8.290 nan 0.000 0.533 57 I N 0.306 120.755 120.570 -0.202 0.000 2.286 57 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 57 I C 2.793 178.845 176.117 -0.108 0.000 1.115 57 I CA 1.058 62.130 61.300 -0.381 0.000 1.392 57 I CB -0.172 37.506 38.000 -0.537 0.000 1.065 57 I HN 0.113 nan 8.210 nan 0.000 0.418 58 R N 0.931 121.403 120.500 -0.048 0.000 2.081 58 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 58 R C 2.385 178.689 176.300 0.007 0.000 1.131 58 R CA 2.042 58.148 56.100 0.010 0.000 0.960 58 R CB -0.291 30.018 30.300 0.015 0.000 0.856 58 R HN 0.213 nan 8.270 nan 0.000 0.436 59 E N 0.030 120.223 120.200 -0.012 0.000 2.058 59 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 59 E C 1.570 178.133 176.600 -0.063 0.000 0.997 59 E CA 1.603 57.988 56.400 -0.024 0.000 0.801 59 E CB -0.636 29.055 29.700 -0.015 0.000 0.746 59 E HN 0.551 nan 8.360 nan 0.000 0.450 60 F N -0.269 119.532 119.950 -0.248 0.000 2.095 60 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 60 F C 1.928 177.414 175.800 -0.524 0.000 1.104 60 F CA 2.076 59.841 58.000 -0.390 0.000 1.232 60 F CB -0.387 38.285 39.000 -0.547 0.000 0.987 60 F HN 0.232 nan 8.300 nan 0.000 0.475 61 F N 0.006 119.833 119.950 -0.205 0.000 2.456 61 F HA -0.066 4.461 4.527 0.000 0.000 0.298 61 F C 2.434 177.934 175.800 -0.500 0.000 1.104 61 F CA 1.370 59.044 58.000 -0.543 0.000 1.435 61 F CB -1.223 37.360 39.000 -0.695 0.000 1.078 61 F HN -0.144 nan 8.300 nan 0.000 0.546 62 T N -0.254 114.237 114.554 -0.104 0.000 2.684 62 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 62 T C 1.810 176.476 174.700 -0.057 0.000 1.036 62 T CA 1.847 63.933 62.100 -0.022 0.000 1.148 62 T CB -0.473 68.391 68.868 -0.007 0.000 0.863 62 T HN 0.216 nan 8.240 nan 0.000 0.436 63 N N 0.679 119.281 118.700 -0.162 0.000 2.080 63 N HA -0.088 4.652 4.740 -0.000 0.000 0.189 63 N C 1.762 177.166 175.510 -0.176 0.000 1.036 63 N CA 1.177 54.121 53.050 -0.177 0.000 0.846 63 N CB -0.542 37.794 38.487 -0.251 0.000 1.015 63 N HN 0.153 nan 8.380 nan 0.000 0.423 64 V N 0.186 119.907 119.914 -0.321 0.000 2.287 64 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 64 V C 1.865 178.046 176.094 0.145 0.000 1.053 64 V CA 1.447 63.645 62.300 -0.170 0.000 1.027 64 V CB -0.785 30.859 31.823 -0.299 0.000 0.646 64 V HN 0.270 nan 8.190 nan 0.000 0.447 65 F N 0.646 120.629 119.950 0.055 0.000 2.293 65 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 65 F C 2.378 178.164 175.800 -0.023 0.000 1.086 65 F CA 0.658 58.681 58.000 0.039 0.000 1.375 65 F CB -1.427 37.621 39.000 0.081 0.000 1.045 65 F HN 0.142 nan 8.300 nan 0.000 0.516 66 A N -0.481 122.428 122.820 0.149 0.000 1.968 66 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 66 A C 1.412 179.009 177.584 0.021 0.000 1.169 66 A CA 0.812 52.884 52.037 0.058 0.000 0.638 66 A CB -0.501 18.514 19.000 0.025 0.000 0.812 66 A HN 0.225 nan 8.150 nan 0.000 0.446 70 H N 0.445 119.451 119.070 -0.106 0.000 2.930 70 H HA 0.607 5.163 4.556 -0.000 0.000 0.371 70 H C -1.224 174.100 175.328 -0.006 0.000 1.169 70 H CA -0.217 55.789 56.048 -0.071 0.000 1.157 70 H CB 1.233 30.990 29.762 -0.007 0.000 1.789 70 H HN 0.347 nan 8.280 nan 0.000 0.547 71 H N 0.037 119.226 119.070 0.198 0.000 2.851 71 H HA 0.696 5.252 4.556 -0.000 0.000 0.372 71 H C -1.080 174.295 175.328 0.078 0.000 1.158 71 H CA -1.018 55.133 56.048 0.171 0.000 1.159 71 H CB 2.508 32.449 29.762 0.298 0.000 1.757 71 H HN 0.746 nan 8.280 nan 0.000 0.546 72 A N 2.028 124.882 122.820 0.056 0.000 2.465 72 A HA 0.415 4.735 4.320 -0.000 0.000 0.292 72 A C -1.769 175.566 177.584 -0.416 0.000 1.041 72 A CA -0.669 51.299 52.037 -0.114 0.000 0.718 72 A CB 0.731 19.667 19.000 -0.107 0.000 1.266 72 A HN 0.827 nan 8.150 nan 0.000 0.403 73 H N 1.337 120.354 119.070 -0.088 0.000 2.736 73 H HA 0.420 4.976 4.556 -0.000 0.000 0.271 73 H C -1.446 173.817 175.328 -0.108 0.000 1.184 73 H CA -0.086 55.951 56.048 -0.019 0.000 1.378 73 H CB 0.245 30.043 29.762 0.061 0.000 1.428 73 H HN 0.606 nan 8.280 nan 0.000 0.500 74 Y N 2.603 122.912 120.300 0.016 0.000 2.402 74 Y HA 0.226 4.776 4.550 -0.000 0.000 0.333 74 Y C 0.207 176.054 175.900 -0.090 0.000 1.076 74 Y CA -0.219 57.871 58.100 -0.016 0.000 1.299 74 Y CB 0.639 39.082 38.460 -0.029 0.000 1.197 74 Y HN 0.405 nan 8.280 nan 0.000 0.517 75 L N 4.173 125.409 121.223 0.021 0.000 2.362 75 L HA 0.680 5.020 4.340 -0.000 0.000 0.275 75 L C -0.089 176.582 176.870 -0.331 0.000 0.998 75 L CA -0.574 54.138 54.840 -0.213 0.000 0.820 75 L CB 2.113 44.075 42.059 -0.163 0.000 1.270 75 L HN 0.782 nan 8.230 nan 0.000 0.415 76 T N -1.666 112.546 114.554 -0.571 0.000 2.754 76 T HA 0.405 4.755 4.350 -0.000 0.000 0.296 76 T C -0.131 174.132 174.700 -0.727 0.000 1.205 76 T CA -0.744 61.049 62.100 -0.511 0.000 1.009 76 T CB 1.534 70.268 68.868 -0.223 0.000 1.368 76 T HN 0.523 nan 8.240 nan 0.000 0.509 77 N N -0.660 117.732 118.700 -0.514 0.000 2.735 77 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 77 N C -0.946 174.313 175.510 -0.419 0.000 1.083 77 N CA 0.496 53.224 53.050 -0.537 0.000 0.703 77 N CB -2.004 35.833 38.487 -1.083 0.000 1.005 77 N HN 0.585 nan 8.380 nan 0.000 0.550 78 F N 0.476 120.319 119.950 -0.178 0.000 2.578 78 F HA 0.343 4.870 4.527 -0.000 0.000 0.376 78 F C 1.239 176.970 175.800 -0.115 0.000 1.085 78 F CA 0.173 58.089 58.000 -0.139 0.000 1.260 78 F CB 0.574 39.495 39.000 -0.132 0.000 1.095 78 F HN 0.174 nan 8.300 nan 0.000 0.573 79 A N 2.981 125.856 122.820 0.090 0.000 2.398 79 A HA 0.657 4.977 4.320 -0.000 0.000 0.301 79 A C -1.130 176.489 177.584 0.059 0.000 1.041 79 A CA -0.797 51.270 52.037 0.049 0.000 0.711 79 A CB 0.951 19.970 19.000 0.032 0.000 1.240 79 A HN 0.465 nan 8.150 nan 0.000 0.420 80 V N 2.769 122.698 119.914 0.025 0.000 2.521 80 V HA 0.263 4.383 4.120 -0.000 0.000 0.286 80 V C 1.447 177.574 176.094 0.056 0.000 1.034 80 V CA 1.093 63.405 62.300 0.020 0.000 1.045 80 V CB 0.657 32.463 31.823 -0.030 0.000 0.974 80 V HN 1.104 nan 8.190 nan 0.000 0.480 81 T N 0.393 114.999 114.554 0.088 0.000 3.010 81 T HA 0.471 4.821 4.350 -0.000 0.000 0.257 81 T C 0.560 175.321 174.700 0.102 0.000 1.020 81 T CA 0.361 62.524 62.100 0.104 0.000 0.938 81 T CB 0.554 69.510 68.868 0.147 0.000 1.049 81 T HN 1.041 nan 8.240 nan 0.000 0.522 82 G N -0.021 108.845 108.800 0.111 0.000 2.655 82 G HA2 0.492 4.452 3.960 -0.000 0.000 0.296 82 G HA3 0.492 4.452 3.960 -0.000 0.000 0.296 82 G C -2.541 172.477 174.900 0.196 0.000 1.485 82 G CA -0.839 44.337 45.100 0.127 0.000 0.869 82 G HN 0.226 nan 8.290 nan 0.000 0.540 83 Y N 0.448 120.773 120.300 0.040 0.000 2.348 83 Y HA 0.515 5.065 4.550 -0.000 0.000 0.321 83 Y C -0.152 175.792 175.900 0.073 0.000 1.163 83 Y CA -0.855 57.277 58.100 0.054 0.000 1.070 83 Y CB 1.931 40.411 38.460 0.034 0.000 1.250 83 Y HN 0.550 nan 8.280 nan 0.000 0.425 84 E N 4.019 123.952 120.200 -0.445 0.000 2.876 84 E HA 0.353 4.703 4.350 -0.000 0.000 0.208 84 E C 1.001 177.319 176.600 -0.469 0.000 0.981 84 E CA 0.291 56.491 56.400 -0.334 0.000 1.174 84 E CB 1.225 30.852 29.700 -0.122 0.000 1.047 84 E HN 1.041 nan 8.360 nan 0.000 0.477 85 G N 3.038 111.223 108.800 -1.025 0.000 5.005 85 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.251 85 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.251 85 G C 0.856 175.648 174.900 -0.181 0.000 1.536 85 G CA 0.339 45.125 45.100 -0.524 0.000 1.060 85 G HN 0.378 nan 8.290 nan 0.000 0.683 86 D N 1.651 121.976 120.400 -0.125 0.000 2.348 86 D HA 0.214 4.854 4.640 -0.000 0.000 0.211 86 D C 1.287 177.595 176.300 0.013 0.000 0.998 86 D CA 1.871 55.812 54.000 -0.099 0.000 0.873 86 D CB -0.165 40.579 40.800 -0.093 0.000 0.925 86 D HN 1.140 nan 8.370 nan 0.000 0.524 87 T N -3.034 111.592 114.554 0.121 0.000 2.896 87 T HA 0.788 5.138 4.350 -0.000 0.000 0.297 87 T C -0.757 174.095 174.700 0.254 0.000 1.108 87 T CA -0.567 61.690 62.100 0.261 0.000 1.004 87 T CB 2.419 71.356 68.868 0.115 0.000 1.159 87 T HN 0.278 nan 8.240 nan 0.000 0.499 88 A N 0.891 123.868 122.820 0.262 0.000 2.581 88 A HA 0.913 5.232 4.320 -0.000 0.000 0.290 88 A C -0.663 176.992 177.584 0.118 0.000 1.119 88 A CA -0.861 51.266 52.037 0.150 0.000 0.670 88 A CB 1.340 20.358 19.000 0.031 0.000 1.280 88 A HN 0.990 nan 8.150 nan 0.000 0.425 92 A N 2.426 125.145 122.820 -0.169 0.000 2.556 92 A HA 0.700 5.020 4.320 -0.000 0.000 0.294 92 A C -1.923 175.564 177.584 -0.162 0.000 1.091 92 A CA -0.625 51.220 52.037 -0.319 0.000 0.704 92 A CB 1.130 19.768 19.000 -0.604 0.000 1.300 92 A HN 0.449 nan 8.150 nan 0.000 0.406 93 Y N -0.287 119.754 120.300 -0.432 0.000 2.335 93 Y HA 0.559 5.109 4.550 0.000 0.000 0.323 93 Y C 0.457 176.132 175.900 -0.375 0.000 1.224 93 Y CA -1.131 56.779 58.100 -0.317 0.000 1.241 93 Y CB 1.619 39.946 38.460 -0.223 0.000 1.235 93 Y HN 0.494 nan 8.280 nan 0.000 0.492 94 V N 4.864 124.689 119.914 -0.149 0.000 2.656 94 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 94 V C -0.804 175.283 176.094 -0.011 0.000 1.051 94 V CA -0.901 61.297 62.300 -0.170 0.000 0.893 94 V CB 1.679 33.314 31.823 -0.313 0.000 0.999 94 V HN 0.611 nan 8.190 nan 0.000 0.426 95 I N 7.001 127.603 120.570 0.054 0.000 2.307 95 I HA 0.534 4.704 4.170 -0.000 0.000 0.287 95 I C 0.869 177.058 176.117 0.119 0.000 1.054 95 I CA -0.022 61.331 61.300 0.088 0.000 1.218 95 I CB 1.072 39.101 38.000 0.048 0.000 1.398 95 I HN 0.718 nan 8.210 nan 0.000 0.475 99 V N 0.611 120.619 119.914 0.158 0.000 2.623 99 V HA 0.848 4.968 4.120 -0.000 0.000 0.304 99 V C 0.715 176.841 176.094 0.054 0.000 1.054 99 V CA 0.441 62.806 62.300 0.110 0.000 0.882 99 V CB 1.482 33.381 31.823 0.127 0.000 1.002 99 V HN 1.604 nan 8.190 nan 0.000 0.424 100 G N 4.129 112.956 108.800 0.045 0.000 2.599 100 G HA2 0.276 4.236 3.960 -0.000 0.000 0.264 100 G HA3 0.276 4.236 3.960 -0.000 0.000 0.264 100 G C 0.454 175.344 174.900 -0.015 0.000 1.200 100 G CA -0.406 44.702 45.100 0.013 0.000 0.896 100 G HN 0.874 nan 8.290 nan 0.000 0.536 101 K N -0.234 120.145 120.400 -0.034 0.000 2.280 101 K HA -0.094 4.225 4.320 -0.000 0.000 0.202 101 K C 1.517 178.110 176.600 -0.013 0.000 1.047 101 K CA 1.412 57.676 56.287 -0.038 0.000 0.942 101 K CB 0.125 32.600 32.500 -0.041 0.000 0.739 101 K HN 0.646 nan 8.250 nan 0.000 0.457 102 D N -0.650 119.749 120.400 -0.002 0.000 2.349 102 D HA 0.007 4.647 4.640 -0.000 0.000 0.224 102 D C 1.093 177.401 176.300 0.013 0.000 1.029 102 D CA 0.723 54.726 54.000 0.005 0.000 0.879 102 D CB 0.126 40.931 40.800 0.008 0.000 0.906 102 D HN 0.244 nan 8.370 nan 0.000 0.528 103 G N 0.267 109.078 108.800 0.018 0.000 2.176 103 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.253 103 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.253 103 G C 0.192 175.114 174.900 0.036 0.000 0.979 103 G CA -0.166 44.951 45.100 0.028 0.000 0.641 103 G HN 0.445 nan 8.290 nan 0.000 0.530 104 R N 0.819 121.341 120.500 0.036 0.000 2.298 104 R HA 0.610 4.950 4.340 -0.000 0.000 0.310 104 R C 0.692 177.027 176.300 0.058 0.000 1.068 104 R CA 0.339 56.464 56.100 0.042 0.000 0.957 104 R CB 1.118 31.441 30.300 0.038 0.000 1.003 104 R HN 0.450 nan 8.270 nan 0.000 0.454 105 A N 2.630 125.486 122.820 0.060 0.000 2.286 105 A HA 0.513 4.833 4.320 -0.000 0.000 0.286 105 A C -0.559 177.075 177.584 0.083 0.000 1.097 105 A CA -0.508 51.574 52.037 0.074 0.000 0.821 105 A CB 1.389 20.427 19.000 0.064 0.000 1.076 105 A HN 0.487 nan 8.150 nan 0.000 0.490 106 V N 0.805 120.781 119.914 0.103 0.000 2.851 106 V HA 0.699 4.819 4.120 -0.000 0.000 0.307 106 V C -0.861 175.304 176.094 0.118 0.000 1.129 106 V CA -0.091 62.278 62.300 0.115 0.000 0.932 106 V CB 2.423 34.333 31.823 0.144 0.000 1.024 106 V HN 1.013 nan 8.190 nan 0.000 0.426 107 T N 5.680 120.301 114.554 0.111 0.000 2.881 107 T HA 0.505 4.855 4.350 -0.000 0.000 0.291 107 T C -0.819 173.974 174.700 0.154 0.000 0.990 107 T CA -0.348 61.819 62.100 0.112 0.000 0.976 107 T CB 1.518 70.432 68.868 0.076 0.000 0.970 107 T HN 0.550 nan 8.240 nan 0.000 0.438 108 V N 4.409 124.438 119.914 0.193 0.000 2.364 108 V HA 0.340 4.460 4.120 -0.000 0.000 0.272 108 V C -0.022 176.185 176.094 0.187 0.000 1.036 108 V CA -0.837 61.622 62.300 0.266 0.000 0.880 108 V CB 0.748 32.734 31.823 0.271 0.000 0.991 108 V HN 0.813 nan 8.190 nan 0.000 0.460 109 N N 3.927 122.743 118.700 0.193 0.000 2.527 109 N HA 0.687 5.427 4.740 -0.000 0.000 0.236 109 N C 0.298 175.870 175.510 0.104 0.000 0.999 109 N CA -0.058 53.051 53.050 0.100 0.000 0.935 109 N CB 1.640 40.159 38.487 0.055 0.000 1.132 109 N HN 0.896 nan 8.380 nan 0.000 0.511 110 G N 1.058 109.863 108.800 0.009 0.000 2.753 110 G HA2 0.550 4.510 3.960 -0.000 0.000 0.303 110 G HA3 0.550 4.510 3.960 -0.000 0.000 0.303 110 G C -1.349 173.467 174.900 -0.141 0.000 1.242 110 G CA -0.699 44.373 45.100 -0.047 0.000 0.810 110 G HN 0.345 nan 8.290 nan 0.000 0.515 111 R N -0.782 119.653 120.500 -0.109 0.000 2.673 111 R HA 0.481 4.821 4.340 -0.000 0.000 0.281 111 R C -1.741 174.496 176.300 -0.105 0.000 0.991 111 R CA -0.736 55.232 56.100 -0.220 0.000 0.896 111 R CB 2.242 32.299 30.300 -0.406 0.000 1.201 111 R HN 0.411 nan 8.270 nan 0.000 0.457 112 Y N 1.478 121.574 120.300 -0.339 0.000 2.334 112 Y HA 0.423 4.973 4.550 -0.000 0.000 0.328 112 Y C -0.276 175.385 175.900 -0.398 0.000 1.130 112 Y CA -1.284 56.751 58.100 -0.108 0.000 1.163 112 Y CB 0.903 39.388 38.460 0.042 0.000 1.207 112 Y HN 0.392 nan 8.280 nan 0.000 0.471 113 F N 3.683 123.893 119.950 0.434 0.000 2.496 113 F HA 0.398 4.925 4.527 -0.000 0.000 0.341 113 F C -0.945 175.130 175.800 0.458 0.000 1.134 113 F CA -0.851 57.349 58.000 0.332 0.000 0.968 113 F CB 0.688 39.794 39.000 0.178 0.000 1.205 113 F HN 0.173 nan 8.300 nan 0.000 0.436 114 F N 2.118 122.202 119.950 0.224 0.000 2.420 114 F HA 0.415 4.942 4.527 -0.000 0.000 0.342 114 F C 0.429 176.308 175.800 0.132 0.000 1.113 114 F CA -1.240 56.840 58.000 0.133 0.000 1.059 114 F CB 1.238 40.252 39.000 0.024 0.000 1.128 114 F HN 0.425 nan 8.300 nan 0.000 0.475 115 E N 2.532 122.842 120.200 0.183 0.000 2.204 115 E HA 0.630 4.979 4.350 -0.000 0.000 0.276 115 E C -1.066 175.622 176.600 0.146 0.000 0.974 115 E CA -0.885 55.608 56.400 0.154 0.000 0.815 115 E CB 2.293 32.058 29.700 0.109 0.000 1.119 115 E HN 0.410 nan 8.360 nan 0.000 0.393 116 V N -0.260 119.775 119.914 0.202 0.000 3.078 116 V HA 0.696 4.816 4.120 -0.000 0.000 0.311 116 V C -0.730 175.611 176.094 0.411 0.000 1.138 116 V CA -1.119 61.361 62.300 0.300 0.000 1.007 116 V CB 2.071 34.095 31.823 0.334 0.000 1.045 116 V HN 0.722 nan 8.190 nan 0.000 0.432 117 R N 1.847 122.582 120.500 0.393 0.000 2.686 117 R HA 0.563 4.903 4.340 -0.000 0.000 0.283 117 R C -0.770 175.514 176.300 -0.026 0.000 0.978 117 R CA -0.832 55.386 56.100 0.197 0.000 0.897 117 R CB 2.259 32.611 30.300 0.086 0.000 1.192 117 R HN 0.972 nan 8.270 nan 0.000 0.457 118 R N 2.374 122.596 120.500 -0.464 0.000 2.267 118 R HA 0.133 4.473 4.340 -0.000 0.000 0.319 118 R C -0.526 175.541 176.300 -0.388 0.000 1.067 118 R CA 0.260 55.841 56.100 -0.864 0.000 0.936 118 R CB 0.765 30.461 30.300 -1.006 0.000 1.006 118 R HN 0.804 nan 8.270 nan 0.000 0.452 119 T N -0.405 113.973 114.554 -0.294 0.000 2.910 119 T HA 0.309 4.659 4.350 -0.000 0.000 0.287 119 T C 1.236 175.853 174.700 -0.139 0.000 1.050 119 T CA -0.151 61.856 62.100 -0.154 0.000 1.011 119 T CB 1.632 70.457 68.868 -0.072 0.000 1.195 119 T HN 0.533 nan 8.240 nan 0.000 0.540 120 E N -0.018 120.130 120.200 -0.087 0.000 2.265 120 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 120 E C 1.535 178.105 176.600 -0.050 0.000 0.996 120 E CA 1.221 57.581 56.400 -0.066 0.000 0.832 120 E CB -0.689 28.984 29.700 -0.045 0.000 0.756 120 E HN 0.766 nan 8.360 nan 0.000 0.491 121 K N -0.847 119.530 120.400 -0.038 0.000 2.437 121 K HA 0.427 4.747 4.320 -0.000 0.000 0.205 121 K C 0.583 177.176 176.600 -0.012 0.000 1.026 121 K CA 0.209 56.488 56.287 -0.014 0.000 1.153 121 K CB 0.660 33.166 32.500 0.009 0.000 0.863 121 K HN 0.488 nan 8.250 nan 0.000 0.502 122 G N 0.947 109.713 108.800 -0.057 0.000 2.549 122 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.404 122 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.404 122 G C -1.463 173.401 174.900 -0.061 0.000 1.292 122 G CA -1.122 43.946 45.100 -0.053 0.000 0.935 122 G HN 0.212 nan 8.290 nan 0.000 0.512 123 W N 1.328 122.641 121.300 0.022 0.000 2.251 123 W HA 0.595 5.255 4.660 -0.000 0.000 0.327 123 W C 0.731 177.264 176.519 0.023 0.000 1.361 123 W CA 0.128 57.491 57.345 0.030 0.000 1.234 123 W CB 0.853 30.336 29.460 0.038 0.000 1.212 123 W HN 0.359 nan 8.180 nan 0.000 0.557 124 K N 2.237 122.796 120.400 0.265 0.000 2.477 124 K HA 0.658 4.978 4.320 -0.000 0.000 0.255 124 K C -0.791 175.888 176.600 0.131 0.000 0.952 124 K CA -1.150 55.223 56.287 0.144 0.000 0.826 124 K CB 1.785 34.344 32.500 0.098 0.000 1.331 124 K HN 0.408 nan 8.250 nan 0.000 0.437 125 A N 0.890 123.699 122.820 -0.019 0.000 2.362 125 A HA 0.324 4.644 4.320 -0.000 0.000 0.276 125 A C 0.968 178.592 177.584 0.067 0.000 1.153 125 A CA -0.011 51.964 52.037 -0.104 0.000 0.813 125 A CB -0.173 18.446 19.000 -0.635 0.000 1.081 125 A HN 0.762 nan 8.150 nan 0.000 0.507 126 T N -0.182 114.417 114.554 0.075 0.000 3.014 126 T HA 0.304 4.654 4.350 -0.000 0.000 0.250 126 T C 0.639 175.385 174.700 0.076 0.000 1.060 126 T CA 0.255 62.415 62.100 0.099 0.000 1.040 126 T CB -0.033 68.885 68.868 0.083 0.000 0.971 126 T HN 0.728 nan 8.240 nan 0.000 0.497 127 R N -0.344 120.175 120.500 0.031 0.000 2.594 127 R HA 0.497 4.837 4.340 -0.000 0.000 0.265 127 R C -2.563 173.710 176.300 -0.044 0.000 1.070 127 R CA -0.889 55.215 56.100 0.007 0.000 0.909 127 R CB 1.595 31.903 30.300 0.013 0.000 1.243 127 R HN 0.193 nan 8.270 nan 0.000 0.455 128 Y N 3.051 123.197 120.300 -0.257 0.000 2.361 128 Y HA 0.472 5.022 4.550 -0.000 0.000 0.328 128 Y C -1.472 174.244 175.900 -0.307 0.000 1.044 128 Y CA -0.413 57.458 58.100 -0.382 0.000 1.085 128 Y CB 1.617 39.706 38.460 -0.618 0.000 1.194 128 Y HN 0.780 nan 8.280 nan 0.000 0.438 132 F N -0.147 119.843 119.950 0.067 0.000 2.399 132 F HA 0.574 5.101 4.527 0.000 0.000 0.334 132 F C 0.664 176.455 175.800 -0.016 0.000 1.097 132 F CA -0.576 57.438 58.000 0.024 0.000 1.076 132 F CB 1.212 40.224 39.000 0.020 0.000 1.162 132 F HN 0.165 nan 8.300 nan 0.000 0.495 136 L N 1.393 122.294 121.223 -0.537 0.000 2.615 136 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 136 L C -0.083 176.732 176.870 -0.092 0.000 1.237 136 L CA 1.199 55.878 54.840 -0.270 0.000 0.905 136 L CB 0.104 42.003 42.059 -0.267 0.000 1.149 136 L HN 0.427 nan 8.230 nan 0.000 0.499 137 S N 4.406 120.106 115.700 0.001 0.000 2.429 137 S HA 0.759 5.229 4.470 -0.000 0.000 0.302 137 S C 0.428 175.054 174.600 0.043 0.000 1.115 137 S CA -0.021 58.188 58.200 0.016 0.000 1.095 137 S CB 0.820 64.036 63.200 0.028 0.000 0.987 137 S HN 1.337 nan 8.310 nan 0.000 0.474 138 G N 2.491 111.309 108.800 0.030 0.000 2.512 138 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.240 138 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.240 138 G C -0.168 174.762 174.900 0.050 0.000 1.246 138 G CA -0.053 45.073 45.100 0.044 0.000 0.919 138 G HN 0.933 nan 8.290 nan 0.000 0.577 139 T N -0.638 113.956 114.554 0.067 0.000 2.900 139 T HA 0.651 5.001 4.350 -0.000 0.000 0.295 139 T C 0.729 175.486 174.700 0.095 0.000 1.044 139 T CA -0.213 61.928 62.100 0.068 0.000 0.995 139 T CB 1.378 70.276 68.868 0.051 0.000 1.072 139 T HN 0.829 nan 8.240 nan 0.000 0.473 140 L N 2.920 124.203 121.223 0.101 0.000 2.700 140 L HA 0.275 4.615 4.340 -0.000 0.000 0.234 140 L C 1.203 178.117 176.870 0.074 0.000 1.156 140 L CA -0.091 54.817 54.840 0.113 0.000 0.946 140 L CB 0.146 42.294 42.059 0.148 0.000 1.216 140 L HN 0.618 nan 8.230 nan 0.000 0.493 141 D N 0.502 120.935 120.400 0.054 0.000 2.182 141 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 141 D C 1.666 177.973 176.300 0.013 0.000 0.986 141 D CA 1.098 55.115 54.000 0.030 0.000 0.847 141 D CB 0.055 40.870 40.800 0.025 0.000 0.942 141 D HN 0.220 nan 8.370 nan 0.000 0.467 142 N N -0.119 118.595 118.700 0.024 0.000 2.494 142 N HA 0.001 4.741 4.740 -0.000 0.000 0.182 142 N C 1.147 176.634 175.510 -0.038 0.000 1.076 142 N CA 0.466 53.519 53.050 0.006 0.000 0.908 142 N CB 0.300 38.809 38.487 0.037 0.000 0.967 142 N HN 0.107 nan 8.380 nan 0.000 0.449 143 A N 0.067 122.862 122.820 -0.041 0.000 2.348 143 A HA 0.138 4.458 4.320 -0.000 0.000 0.224 143 A C 0.924 178.404 177.584 -0.172 0.000 1.227 143 A CA 0.099 52.036 52.037 -0.166 0.000 0.885 143 A CB 0.382 19.365 19.000 -0.028 0.000 0.933 143 A HN 0.048 nan 8.150 nan 0.000 0.506 144 K N 0.000 120.357 120.400 -0.071 0.000 2.780 144 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 144 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 144 K CB 0.000 32.500 32.500 0.001 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543