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 3l34_1_E DATA FIRST_RESID 39 DATA SEQUENCE SNAQEQRXSH HYATIEVSQQ LRQLLGDQLV ILLRETPDGQ ALERSQNDFR DATA SEQUENCE RVLEQGRANT VDSAEQAALD GVRDAYLQLQ AHTPALLEAP XADNDGFSEA DATA SEQUENCE FNGLRLRLQD LQQLALAGIS EAE 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.594 174.600 -0.010 0.000 1.055 39 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 39 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 40 N N 3.149 121.842 118.700 -0.012 0.000 2.069 40 N HA -0.086 4.653 4.740 -0.001 0.000 0.191 40 N C 1.852 177.345 175.510 -0.028 0.000 1.031 40 N CA 2.122 55.161 53.050 -0.018 0.000 0.852 40 N CB -0.209 38.270 38.487 -0.013 0.000 1.018 40 N HN 0.642 nan 8.380 nan 0.000 0.423 41 A N 0.061 122.869 122.820 -0.020 0.000 1.898 41 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 41 A C 2.178 179.741 177.584 -0.035 0.000 1.181 41 A CA 1.823 53.846 52.037 -0.024 0.000 0.620 41 A CB -0.869 18.128 19.000 -0.005 0.000 0.819 41 A HN 0.482 nan 8.150 nan 0.000 0.442 42 Q N 0.268 120.058 119.800 -0.018 0.000 2.096 42 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 42 Q C 1.756 177.741 176.000 -0.024 0.000 0.982 42 Q CA 2.402 58.200 55.803 -0.008 0.000 0.850 42 Q CB -0.394 28.347 28.738 0.006 0.000 0.901 42 Q HN 0.747 nan 8.270 nan 0.000 0.422 43 E N -0.314 119.865 120.200 -0.034 0.000 2.072 43 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 43 E C 2.184 178.721 176.600 -0.105 0.000 0.985 43 E CA 1.297 57.672 56.400 -0.043 0.000 0.801 43 E CB -0.049 29.629 29.700 -0.036 0.000 0.750 43 E HN 0.523 nan 8.360 nan 0.000 0.452 44 Q N 0.454 120.157 119.800 -0.161 0.000 2.084 44 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 44 Q C 0.994 176.612 176.000 -0.637 0.000 0.978 44 Q CA 0.778 56.374 55.803 -0.345 0.000 0.844 44 Q CB -0.037 28.542 28.738 -0.264 0.000 0.898 44 Q HN 0.128 nan 8.270 nan 0.000 0.426 48 H N 1.475 120.508 119.070 -0.062 0.000 2.319 48 H HA -0.079 4.476 4.556 -0.001 0.000 0.297 48 H C 2.017 177.273 175.328 -0.120 0.000 1.097 48 H CA 1.892 57.855 56.048 -0.142 0.000 1.285 48 H CB -0.100 29.491 29.762 -0.285 0.000 1.368 48 H HN 0.368 nan 8.280 nan 0.000 0.495 49 H N -0.480 118.662 119.070 0.119 0.000 2.357 49 H HA -0.110 4.446 4.556 -0.001 0.000 0.301 49 H C 1.923 177.218 175.328 -0.054 0.000 1.082 49 H CA 1.123 57.165 56.048 -0.010 0.000 1.342 49 H CB -0.474 29.225 29.762 -0.105 0.000 1.389 49 H HN 0.426 nan 8.280 nan 0.000 0.511 50 Y N 0.960 121.338 120.300 0.130 0.000 2.274 50 Y HA -0.120 4.429 4.550 -0.001 0.000 0.290 50 Y C 2.755 178.683 175.900 0.047 0.000 1.145 50 Y CA 0.931 59.072 58.100 0.068 0.000 1.203 50 Y CB -0.364 38.119 38.460 0.039 0.000 0.984 50 Y HN 0.193 nan 8.280 nan 0.000 0.533 51 A N -0.771 122.162 122.820 0.189 0.000 1.902 51 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 51 A C 2.289 179.914 177.584 0.069 0.000 1.181 51 A CA 2.260 54.363 52.037 0.109 0.000 0.623 51 A CB -1.124 17.931 19.000 0.091 0.000 0.818 51 A HN 0.389 nan 8.150 nan 0.000 0.443 52 T N 0.354 114.948 114.554 0.068 0.000 2.821 52 T HA -0.043 4.306 4.350 -0.001 0.000 0.267 52 T C 1.774 176.490 174.700 0.028 0.000 1.046 52 T CA 1.072 63.195 62.100 0.038 0.000 1.139 52 T CB -0.241 68.660 68.868 0.054 0.000 0.871 52 T HN 0.291 nan 8.240 nan 0.000 0.454 53 I N 1.502 122.096 120.570 0.040 0.000 2.208 53 I HA -0.125 4.044 4.170 -0.001 0.000 0.245 53 I C 2.630 178.769 176.117 0.037 0.000 1.097 53 I CA 1.434 62.752 61.300 0.030 0.000 1.363 53 I CB -0.875 37.147 38.000 0.037 0.000 1.051 53 I HN 0.254 nan 8.210 nan 0.000 0.413 54 E N 0.638 120.870 120.200 0.053 0.000 2.051 54 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 54 E C 2.396 178.991 176.600 -0.009 0.000 0.991 54 E CA 0.992 57.410 56.400 0.030 0.000 0.799 54 E CB -0.081 29.642 29.700 0.038 0.000 0.748 54 E HN 0.271 nan 8.360 nan 0.000 0.449 55 V N 1.573 121.475 119.914 -0.020 0.000 2.287 55 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 55 V C 2.652 178.698 176.094 -0.080 0.000 1.053 55 V CA 2.165 64.426 62.300 -0.064 0.000 1.027 55 V CB -0.846 30.938 31.823 -0.066 0.000 0.646 55 V HN 0.342 nan 8.190 nan 0.000 0.447 56 S N -0.459 115.214 115.700 -0.045 0.000 2.383 56 S HA -0.262 4.208 4.470 -0.001 0.000 0.227 56 S C 1.915 176.499 174.600 -0.026 0.000 1.026 56 S CA 1.489 59.666 58.200 -0.038 0.000 0.981 56 S CB -0.456 62.736 63.200 -0.013 0.000 0.818 56 S HN 0.684 nan 8.310 nan 0.000 0.472 57 Q N 0.929 120.720 119.800 -0.015 0.000 2.050 57 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 57 Q C 2.640 178.630 176.000 -0.018 0.000 0.980 57 Q CA 1.813 57.613 55.803 -0.006 0.000 0.840 57 Q CB -0.291 28.449 28.738 0.004 0.000 0.898 57 Q HN 0.715 nan 8.270 nan 0.000 0.424 58 Q N 0.246 120.020 119.800 -0.044 0.000 2.084 58 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 58 Q C 2.219 178.166 176.000 -0.089 0.000 0.978 58 Q CA 0.984 56.751 55.803 -0.061 0.000 0.844 58 Q CB -0.063 28.625 28.738 -0.083 0.000 0.898 58 Q HN 0.400 nan 8.270 nan 0.000 0.426 59 L N 0.298 121.424 121.223 -0.163 0.000 2.093 59 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 59 L C 2.706 179.617 176.870 0.068 0.000 1.085 59 L CA 1.104 55.794 54.840 -0.251 0.000 0.755 59 L CB -0.486 41.327 42.059 -0.409 0.000 0.904 59 L HN 0.225 nan 8.230 nan 0.000 0.435 60 R N -0.064 120.471 120.500 0.057 0.000 2.081 60 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 60 R C 2.329 178.693 176.300 0.106 0.000 1.131 60 R CA 1.389 57.551 56.100 0.104 0.000 0.960 60 R CB -0.170 30.167 30.300 0.062 0.000 0.856 60 R HN 0.359 nan 8.270 nan 0.000 0.436 61 Q N 0.577 120.416 119.800 0.064 0.000 2.079 61 Q HA -0.125 4.215 4.340 -0.001 0.000 0.200 61 Q C 2.266 178.323 176.000 0.096 0.000 0.974 61 Q CA 1.418 57.254 55.803 0.055 0.000 0.840 61 Q CB -0.012 28.741 28.738 0.024 0.000 0.898 61 Q HN 0.438 nan 8.270 nan 0.000 0.430 62 L N 0.206 121.504 121.223 0.126 0.000 2.093 62 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 62 L C 2.426 179.446 176.870 0.249 0.000 1.085 62 L CA 0.414 55.370 54.840 0.192 0.000 0.755 62 L CB -0.435 41.761 42.059 0.230 0.000 0.904 62 L HN 0.226 nan 8.230 nan 0.000 0.435 63 L N 0.261 121.661 121.223 0.295 0.000 2.046 63 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 63 L C 2.327 179.313 176.870 0.193 0.000 1.077 63 L CA 2.105 57.074 54.840 0.214 0.000 0.747 63 L CB -1.163 41.031 42.059 0.224 0.000 0.896 63 L HN 0.132 nan 8.230 nan 0.000 0.432 64 G N -1.091 107.831 108.800 0.204 0.000 2.418 64 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 64 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 64 G C 1.273 176.312 174.900 0.231 0.000 1.158 64 G CA 0.834 46.086 45.100 0.252 0.000 0.771 64 G HN 0.423 nan 8.290 nan 0.000 0.545 65 D N 0.475 120.968 120.400 0.154 0.000 2.133 65 D HA -0.111 4.528 4.640 -0.001 0.000 0.195 65 D C 2.675 179.056 176.300 0.134 0.000 0.997 65 D CA 1.070 55.146 54.000 0.127 0.000 0.840 65 D CB -0.285 40.577 40.800 0.103 0.000 0.947 65 D HN 0.428 nan 8.370 nan 0.000 0.452 66 Q N -0.412 119.468 119.800 0.134 0.000 2.079 66 Q HA -0.058 4.281 4.340 -0.001 0.000 0.200 66 Q C 2.214 178.271 176.000 0.095 0.000 0.974 66 Q CA 0.435 56.300 55.803 0.103 0.000 0.840 66 Q CB 0.080 28.872 28.738 0.089 0.000 0.898 66 Q HN 0.216 nan 8.270 nan 0.000 0.430 67 L N 0.160 121.455 121.223 0.121 0.000 2.046 67 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 67 L C 2.342 179.282 176.870 0.117 0.000 1.077 67 L CA 1.312 56.198 54.840 0.077 0.000 0.747 67 L CB -0.978 41.101 42.059 0.034 0.000 0.896 67 L HN 0.155 nan 8.230 nan 0.000 0.432 68 V N 0.273 120.332 119.914 0.240 0.000 2.287 68 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 68 V C 2.528 178.706 176.094 0.140 0.000 1.053 68 V CA 1.754 64.200 62.300 0.243 0.000 1.027 68 V CB -0.294 31.659 31.823 0.218 0.000 0.646 68 V HN 0.303 nan 8.190 nan 0.000 0.447 69 I N -0.589 120.046 120.570 0.108 0.000 2.179 69 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 69 I C 2.210 178.363 176.117 0.060 0.000 1.088 69 I CA 1.646 62.992 61.300 0.075 0.000 1.357 69 I CB -0.290 37.749 38.000 0.064 0.000 1.051 69 I HN 0.252 nan 8.210 nan 0.000 0.409 70 L N 0.043 121.298 121.223 0.052 0.000 2.376 70 L HA -0.117 4.222 4.340 -0.001 0.000 0.219 70 L C 2.081 178.968 176.870 0.029 0.000 1.133 70 L CA 0.708 55.566 54.840 0.029 0.000 0.816 70 L CB -0.202 41.864 42.059 0.011 0.000 0.933 70 L HN 0.293 nan 8.230 nan 0.000 0.449 71 L N -1.016 120.240 121.223 0.056 0.000 2.567 71 L HA 0.072 4.412 4.340 -0.001 0.000 0.225 71 L C 1.164 178.089 176.870 0.092 0.000 1.119 71 L CA -0.034 54.855 54.840 0.081 0.000 0.871 71 L CB -0.119 42.035 42.059 0.158 0.000 1.036 71 L HN 0.149 nan 8.230 nan 0.000 0.459 72 R N 0.316 120.860 120.500 0.074 0.000 2.637 72 R HA -0.008 4.332 4.340 -0.001 0.000 0.269 72 R C 1.223 177.549 176.300 0.044 0.000 1.089 72 R CA -0.149 55.990 56.100 0.065 0.000 1.177 72 R CB 0.696 31.030 30.300 0.057 0.000 1.091 72 R HN 0.050 nan 8.270 nan 0.000 0.540 73 E N 0.552 120.776 120.200 0.040 0.000 2.077 73 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 73 E C -0.391 176.222 176.600 0.020 0.000 0.989 73 E CA 1.127 57.543 56.400 0.027 0.000 0.800 73 E CB 0.317 30.032 29.700 0.026 0.000 0.746 73 E HN 0.459 nan 8.360 nan 0.000 0.452 74 T N 3.041 117.609 114.554 0.023 0.000 3.141 74 T HA 0.332 4.681 4.350 -0.001 0.000 0.377 74 T C -2.593 172.121 174.700 0.022 0.000 1.258 74 T CA -1.252 60.859 62.100 0.019 0.000 1.263 74 T CB 1.559 70.437 68.868 0.017 0.000 1.066 74 T HN 0.044 nan 8.240 nan 0.000 0.546 75 P HA 0.179 nan 4.420 nan 0.000 0.268 75 P C -0.373 176.940 177.300 0.022 0.000 1.204 75 P CA -0.337 62.778 63.100 0.025 0.000 0.768 75 P CB 0.500 32.213 31.700 0.021 0.000 0.842 76 D N 2.065 122.481 120.400 0.026 0.000 2.380 76 D HA 0.149 4.788 4.640 -0.001 0.000 0.230 76 D C 1.495 177.809 176.300 0.023 0.000 1.154 76 D CA -0.133 53.881 54.000 0.024 0.000 0.859 76 D CB 0.422 41.237 40.800 0.026 0.000 1.045 76 D HN 0.416 nan 8.370 nan 0.000 0.495 77 G N 3.196 112.007 108.800 0.018 0.000 2.448 77 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 77 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 77 G C 1.224 176.136 174.900 0.020 0.000 1.127 77 G CA 0.464 45.573 45.100 0.016 0.000 0.766 77 G HN 0.438 nan 8.290 nan 0.000 0.552 78 Q N 0.375 120.188 119.800 0.021 0.000 2.083 78 Q HA 0.076 4.415 4.340 -0.001 0.000 0.198 78 Q C 3.032 179.050 176.000 0.030 0.000 0.969 78 Q CA 1.214 57.031 55.803 0.023 0.000 0.838 78 Q CB -0.594 28.156 28.738 0.020 0.000 0.900 78 Q HN 0.429 nan 8.270 nan 0.000 0.436 79 A N 1.155 123.994 122.820 0.031 0.000 1.908 79 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 79 A C 2.160 179.772 177.584 0.046 0.000 1.181 79 A CA 1.412 53.472 52.037 0.038 0.000 0.627 79 A CB -0.709 18.313 19.000 0.038 0.000 0.818 79 A HN 0.319 nan 8.150 nan 0.000 0.445 80 L N 0.018 121.266 121.223 0.043 0.000 1.994 80 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 80 L C 2.350 179.253 176.870 0.054 0.000 1.071 80 L CA 2.756 57.625 54.840 0.048 0.000 0.745 80 L CB -0.654 41.425 42.059 0.034 0.000 0.892 80 L HN 0.612 nan 8.230 nan 0.000 0.431 81 E N -0.746 119.480 120.200 0.043 0.000 2.085 81 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 81 E C 2.356 178.994 176.600 0.063 0.000 0.994 81 E CA 1.208 57.636 56.400 0.047 0.000 0.801 81 E CB -0.089 29.631 29.700 0.034 0.000 0.743 81 E HN 0.457 nan 8.360 nan 0.000 0.453 82 R N 0.027 120.561 120.500 0.056 0.000 2.091 82 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 82 R C 2.705 179.052 176.300 0.079 0.000 1.136 82 R CA 1.434 57.569 56.100 0.059 0.000 0.959 82 R CB -0.465 29.863 30.300 0.047 0.000 0.856 82 R HN 0.113 nan 8.270 nan 0.000 0.437 83 S N 0.613 116.365 115.700 0.087 0.000 2.368 83 S HA -0.188 4.281 4.470 -0.001 0.000 0.225 83 S C 1.883 176.582 174.600 0.165 0.000 1.030 83 S CA 1.288 59.556 58.200 0.114 0.000 0.999 83 S CB 0.022 63.287 63.200 0.109 0.000 0.844 83 S HN 0.323 nan 8.310 nan 0.000 0.459 84 Q N 0.490 120.388 119.800 0.164 0.000 2.084 84 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 84 Q C 2.008 178.156 176.000 0.246 0.000 0.978 84 Q CA 1.626 57.575 55.803 0.243 0.000 0.844 84 Q CB -0.280 28.561 28.738 0.172 0.000 0.898 84 Q HN 0.517 nan 8.270 nan 0.000 0.426 85 N N 0.775 119.570 118.700 0.158 0.000 2.120 85 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 85 N C 1.202 176.782 175.510 0.116 0.000 1.024 85 N CA 1.259 54.385 53.050 0.127 0.000 0.852 85 N CB -0.290 38.247 38.487 0.084 0.000 1.003 85 N HN 0.211 nan 8.380 nan 0.000 0.424 86 D N 0.053 120.519 120.400 0.110 0.000 2.097 86 D HA -0.107 4.532 4.640 -0.001 0.000 0.195 86 D C 1.744 178.082 176.300 0.063 0.000 0.989 86 D CA 0.473 54.516 54.000 0.073 0.000 0.827 86 D CB -0.476 40.363 40.800 0.065 0.000 0.966 86 D HN 0.198 nan 8.370 nan 0.000 0.456 87 F N 1.824 121.743 119.950 -0.052 0.000 2.069 87 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 87 F C 2.414 178.088 175.800 -0.209 0.000 1.113 87 F CA 1.571 59.465 58.000 -0.178 0.000 1.214 87 F CB 0.098 38.909 39.000 -0.315 0.000 0.978 87 F HN -0.178 nan 8.300 nan 0.000 0.474 88 R N -0.177 120.444 120.500 0.202 0.000 2.091 88 R HA -0.214 4.126 4.340 -0.001 0.000 0.238 88 R C 2.451 178.766 176.300 0.024 0.000 1.136 88 R CA 1.755 57.945 56.100 0.149 0.000 0.959 88 R CB -0.577 29.852 30.300 0.215 0.000 0.856 88 R HN 0.338 nan 8.270 nan 0.000 0.437 89 R N 0.915 121.422 120.500 0.012 0.000 2.073 89 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 89 R C 2.086 178.346 176.300 -0.066 0.000 1.134 89 R CA 1.582 57.674 56.100 -0.014 0.000 0.952 89 R CB -0.198 30.101 30.300 -0.002 0.000 0.850 89 R HN 0.057 nan 8.270 nan 0.000 0.433 90 V N 1.714 121.554 119.914 -0.123 0.000 2.295 90 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 90 V C 2.375 178.346 176.094 -0.206 0.000 1.049 90 V CA 1.686 63.882 62.300 -0.173 0.000 1.024 90 V CB -0.636 31.043 31.823 -0.241 0.000 0.648 90 V HN 0.376 nan 8.190 nan 0.000 0.447 91 L N 0.162 121.212 121.223 -0.288 0.000 2.046 91 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 91 L C 2.437 179.247 176.870 -0.100 0.000 1.077 91 L CA 1.989 56.687 54.840 -0.237 0.000 0.747 91 L CB -0.770 41.143 42.059 -0.244 0.000 0.896 91 L HN 0.242 nan 8.230 nan 0.000 0.432 92 E N -0.511 119.654 120.200 -0.058 0.000 2.107 92 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 92 E C 2.189 178.770 176.600 -0.030 0.000 0.982 92 E CA 0.773 57.160 56.400 -0.021 0.000 0.809 92 E CB -0.253 29.450 29.700 0.004 0.000 0.756 92 E HN 0.618 nan 8.360 nan 0.000 0.459 93 Q N -0.144 119.630 119.800 -0.043 0.000 2.096 93 Q HA -0.116 4.224 4.340 -0.001 0.000 0.204 93 Q C 2.223 178.196 176.000 -0.045 0.000 0.982 93 Q CA 1.573 57.352 55.803 -0.040 0.000 0.850 93 Q CB -0.597 28.115 28.738 -0.044 0.000 0.901 93 Q HN 0.345 nan 8.270 nan 0.000 0.422 94 G N 1.000 109.762 108.800 -0.062 0.000 2.421 94 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.216 94 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.216 94 G C 1.531 176.405 174.900 -0.045 0.000 1.171 94 G CA 0.574 45.638 45.100 -0.059 0.000 0.775 94 G HN 0.277 nan 8.290 nan 0.000 0.543 95 R N 0.472 120.949 120.500 -0.038 0.000 2.120 95 R HA 0.011 4.350 4.340 -0.001 0.000 0.234 95 R C 2.898 179.183 176.300 -0.024 0.000 1.123 95 R CA 1.117 57.203 56.100 -0.023 0.000 0.975 95 R CB -0.282 30.012 30.300 -0.009 0.000 0.866 95 R HN 0.373 nan 8.270 nan 0.000 0.446 96 A N 0.750 123.555 122.820 -0.025 0.000 2.016 96 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 96 A C 1.331 178.895 177.584 -0.034 0.000 1.162 96 A CA 1.141 53.163 52.037 -0.024 0.000 0.662 96 A CB -0.136 18.853 19.000 -0.019 0.000 0.812 96 A HN 0.385 nan 8.150 nan 0.000 0.450 97 N N -1.467 117.209 118.700 -0.041 0.000 2.197 97 N HA 0.060 4.799 4.740 -0.001 0.000 0.201 97 N C -0.627 174.839 175.510 -0.074 0.000 1.148 97 N CA -0.028 52.992 53.050 -0.050 0.000 0.883 97 N CB 0.626 39.091 38.487 -0.037 0.000 1.012 97 N HN 0.120 nan 8.380 nan 0.000 0.507 98 T N 1.034 115.545 114.554 -0.071 0.000 2.738 98 T HA 0.087 4.437 4.350 -0.001 0.000 0.293 98 T C 1.543 176.164 174.700 -0.131 0.000 0.913 98 T CA -0.163 61.885 62.100 -0.087 0.000 1.103 98 T CB 1.608 70.445 68.868 -0.051 0.000 0.880 98 T HN -0.136 nan 8.240 nan 0.000 0.526 99 V N 2.118 121.886 119.914 -0.243 0.000 2.379 99 V HA -0.052 4.067 4.120 -0.001 0.000 0.245 99 V C 1.502 177.468 176.094 -0.214 0.000 1.044 99 V CA 1.070 63.177 62.300 -0.323 0.000 1.036 99 V CB -0.239 31.130 31.823 -0.757 0.000 0.664 99 V HN 0.860 nan 8.190 nan 0.000 0.453 100 D N 0.819 121.114 120.400 -0.175 0.000 2.434 100 D HA -0.034 4.605 4.640 -0.001 0.000 0.252 100 D C 1.419 177.704 176.300 -0.025 0.000 1.185 100 D CA 0.709 54.675 54.000 -0.057 0.000 0.886 100 D CB 1.496 42.310 40.800 0.023 0.000 1.148 100 D HN 0.379 nan 8.370 nan 0.000 0.483 101 S N 3.372 119.065 115.700 -0.011 0.000 2.402 101 S HA -0.139 4.330 4.470 -0.001 0.000 0.229 101 S C 1.951 176.555 174.600 0.006 0.000 1.021 101 S CA 0.782 58.978 58.200 -0.007 0.000 0.974 101 S CB -0.059 63.139 63.200 -0.004 0.000 0.800 101 S HN 0.532 nan 8.310 nan 0.000 0.484 102 A N 1.913 124.745 122.820 0.020 0.000 1.929 102 A HA -0.005 4.314 4.320 -0.001 0.000 0.216 102 A C 2.142 179.740 177.584 0.022 0.000 1.176 102 A CA 1.294 53.344 52.037 0.022 0.000 0.628 102 A CB -0.611 18.406 19.000 0.028 0.000 0.816 102 A HN 0.645 nan 8.150 nan 0.000 0.444 103 E N -0.700 119.519 120.200 0.031 0.000 2.106 103 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 103 E C 2.214 178.819 176.600 0.008 0.000 0.984 103 E CA 1.233 57.650 56.400 0.027 0.000 0.806 103 E CB -0.144 29.584 29.700 0.048 0.000 0.750 103 E HN 0.795 nan 8.360 nan 0.000 0.458 104 Q N 0.521 120.320 119.800 -0.002 0.000 2.079 104 Q HA -0.153 4.186 4.340 -0.001 0.000 0.200 104 Q C 2.150 178.150 176.000 0.001 0.000 0.974 104 Q CA 1.313 57.110 55.803 -0.010 0.000 0.840 104 Q CB -0.085 28.640 28.738 -0.022 0.000 0.898 104 Q HN 0.244 nan 8.270 nan 0.000 0.430 105 A N 0.767 123.590 122.820 0.006 0.000 1.902 105 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 105 A C 2.282 179.876 177.584 0.017 0.000 1.181 105 A CA 1.639 53.683 52.037 0.011 0.000 0.623 105 A CB -0.981 18.026 19.000 0.011 0.000 0.818 105 A HN 0.549 nan 8.150 nan 0.000 0.443 106 A N -0.330 122.500 122.820 0.017 0.000 1.940 106 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 106 A C 2.128 179.729 177.584 0.027 0.000 1.176 106 A CA 1.533 53.584 52.037 0.022 0.000 0.631 106 A CB -0.578 18.434 19.000 0.019 0.000 0.814 106 A HN 0.485 nan 8.150 nan 0.000 0.446 107 L N -0.614 120.620 121.223 0.018 0.000 2.201 107 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 107 L C 1.790 178.680 176.870 0.034 0.000 1.105 107 L CA 1.001 55.852 54.840 0.017 0.000 0.775 107 L CB -0.504 41.552 42.059 -0.005 0.000 0.913 107 L HN 0.297 nan 8.230 nan 0.000 0.440 108 D N 0.083 120.502 120.400 0.032 0.000 2.144 108 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 108 D C 2.126 178.460 176.300 0.056 0.000 0.978 108 D CA 1.430 55.455 54.000 0.042 0.000 0.833 108 D CB -0.236 40.583 40.800 0.031 0.000 0.961 108 D HN 0.325 nan 8.370 nan 0.000 0.470 109 G N 0.672 109.502 108.800 0.051 0.000 2.402 109 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 109 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 109 G C 1.873 176.823 174.900 0.084 0.000 1.162 109 G CA 0.590 45.725 45.100 0.058 0.000 0.777 109 G HN 0.221 nan 8.290 nan 0.000 0.539 110 V N 1.055 121.026 119.914 0.094 0.000 2.287 110 V HA -0.175 3.944 4.120 -0.001 0.000 0.248 110 V C 2.900 179.116 176.094 0.202 0.000 1.053 110 V CA 2.009 64.395 62.300 0.143 0.000 1.027 110 V CB -0.453 31.446 31.823 0.125 0.000 0.646 110 V HN 0.331 nan 8.190 nan 0.000 0.447 111 R N 0.366 120.967 120.500 0.168 0.000 2.083 111 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 111 R C 1.977 178.389 176.300 0.186 0.000 1.137 111 R CA 2.350 58.570 56.100 0.201 0.000 0.951 111 R CB -0.868 29.511 30.300 0.132 0.000 0.851 111 R HN 0.514 nan 8.270 nan 0.000 0.434 112 D N 0.284 120.759 120.400 0.123 0.000 2.123 112 D HA -0.122 4.518 4.640 -0.001 0.000 0.196 112 D C 1.751 178.107 176.300 0.092 0.000 0.992 112 D CA 1.714 55.768 54.000 0.091 0.000 0.833 112 D CB -0.321 40.517 40.800 0.064 0.000 0.954 112 D HN 0.374 nan 8.370 nan 0.000 0.455 113 A N -0.065 122.821 122.820 0.111 0.000 1.930 113 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 113 A C 2.168 179.815 177.584 0.106 0.000 1.175 113 A CA 1.063 53.158 52.037 0.097 0.000 0.627 113 A CB -0.908 18.155 19.000 0.105 0.000 0.815 113 A HN 0.296 nan 8.150 nan 0.000 0.443 114 Y N 0.587 120.900 120.300 0.022 0.000 2.200 114 Y HA -0.111 4.438 4.550 -0.000 0.000 0.290 114 Y C 1.929 177.802 175.900 -0.045 0.000 1.137 114 Y CA 1.521 59.588 58.100 -0.055 0.000 1.163 114 Y CB -0.318 38.132 38.460 -0.017 0.000 0.988 114 Y HN 0.216 nan 8.280 nan 0.000 0.518 115 L N -0.261 120.934 121.223 -0.048 0.000 2.083 115 L HA -0.259 4.080 4.340 -0.001 0.000 0.209 115 L C 2.511 179.304 176.870 -0.129 0.000 1.083 115 L CA 1.253 56.021 54.840 -0.119 0.000 0.752 115 L CB -0.577 41.480 42.059 -0.005 0.000 0.899 115 L HN 0.258 nan 8.230 nan 0.000 0.433 116 Q N -0.293 119.475 119.800 -0.053 0.000 2.079 116 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 116 Q C 2.298 178.311 176.000 0.022 0.000 0.974 116 Q CA 1.327 57.138 55.803 0.012 0.000 0.840 116 Q CB -0.381 28.389 28.738 0.054 0.000 0.898 116 Q HN 0.412 nan 8.270 nan 0.000 0.430 117 L N 1.224 122.394 121.223 -0.088 0.000 2.042 117 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 117 L C 2.280 179.035 176.870 -0.192 0.000 1.076 117 L CA 1.700 56.466 54.840 -0.124 0.000 0.749 117 L CB -0.251 41.701 42.059 -0.179 0.000 0.893 117 L HN 0.199 nan 8.230 nan 0.000 0.432 118 Q N -0.800 118.783 119.800 -0.363 0.000 2.124 118 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 118 Q C 2.234 178.121 176.000 -0.188 0.000 0.977 118 Q CA 1.394 57.003 55.803 -0.323 0.000 0.850 118 Q CB -0.328 28.168 28.738 -0.403 0.000 0.901 118 Q HN 0.716 nan 8.270 nan 0.000 0.429 119 A N 0.128 122.845 122.820 -0.171 0.000 2.067 119 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 119 A C 0.978 178.369 177.584 -0.321 0.000 1.158 119 A CA 1.346 53.247 52.037 -0.227 0.000 0.661 119 A CB -0.351 18.501 19.000 -0.248 0.000 0.801 119 A HN 0.372 nan 8.150 nan 0.000 0.452 120 H N -2.324 116.688 119.070 -0.097 0.000 2.652 120 H HA 0.159 4.713 4.556 -0.004 0.000 0.274 120 H C 1.725 177.008 175.328 -0.075 0.000 1.021 120 H CA 0.769 56.771 56.048 -0.076 0.000 1.187 120 H CB 0.536 30.257 29.762 -0.069 0.000 1.505 120 H HN 0.364 nan 8.280 nan 0.000 0.530 121 T N 0.891 115.437 114.554 -0.013 0.000 2.851 121 T HA -0.053 4.296 4.350 -0.001 0.000 0.262 121 T C -0.650 174.034 174.700 -0.026 0.000 1.043 121 T CA 0.631 62.714 62.100 -0.028 0.000 1.140 121 T CB -0.659 68.171 68.868 -0.064 0.000 0.872 121 T HN 0.264 nan 8.240 nan 0.000 0.446 122 P HA -0.073 nan 4.420 nan 0.000 0.216 122 P C 1.464 178.751 177.300 -0.022 0.000 1.150 122 P CA 1.209 64.289 63.100 -0.033 0.000 0.843 122 P CB -0.187 31.485 31.700 -0.046 0.000 0.787 123 A N -0.969 121.841 122.820 -0.016 0.000 1.883 123 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 123 A C 2.032 179.612 177.584 -0.007 0.000 1.186 123 A CA 1.738 53.771 52.037 -0.007 0.000 0.624 123 A CB -1.571 17.436 19.000 0.011 0.000 0.822 123 A HN 0.111 nan 8.150 nan 0.000 0.444 124 L N -1.320 119.899 121.223 -0.007 0.000 2.179 124 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 124 L C 2.281 179.145 176.870 -0.009 0.000 1.096 124 L CA 1.125 55.958 54.840 -0.011 0.000 0.779 124 L CB -0.613 41.437 42.059 -0.015 0.000 0.922 124 L HN 0.466 nan 8.230 nan 0.000 0.443 125 L N -0.651 120.567 121.223 -0.008 0.000 2.072 125 L HA -0.106 4.234 4.340 -0.001 0.000 0.205 125 L C 2.182 179.050 176.870 -0.004 0.000 1.079 125 L CA 1.717 56.554 54.840 -0.004 0.000 0.752 125 L CB -0.377 41.678 42.059 -0.006 0.000 0.906 125 L HN 0.285 nan 8.230 nan 0.000 0.436 126 E N -0.625 119.570 120.200 -0.008 0.000 2.385 126 E HA 0.216 4.565 4.350 -0.001 0.000 0.194 126 E C 0.540 177.136 176.600 -0.007 0.000 1.013 126 E CA 0.534 56.929 56.400 -0.008 0.000 0.866 126 E CB 0.136 29.829 29.700 -0.011 0.000 0.832 126 E HN 0.476 nan 8.360 nan 0.000 0.500 127 A N 2.209 125.024 122.820 -0.008 0.000 3.317 127 A HA 0.335 4.654 4.320 -0.001 0.000 0.307 127 A C -2.484 175.093 177.584 -0.010 0.000 1.003 127 A CA -1.175 50.856 52.037 -0.009 0.000 0.882 127 A CB -0.017 18.977 19.000 -0.010 0.000 1.136 127 A HN -0.047 nan 8.150 nan 0.000 0.488 131 D N 0.472 120.873 120.400 0.002 0.000 2.305 131 D HA 0.117 4.756 4.640 -0.001 0.000 0.206 131 D C 0.490 176.801 176.300 0.019 0.000 0.974 131 D CA 1.888 55.892 54.000 0.007 0.000 0.871 131 D CB 0.178 40.980 40.800 0.003 0.000 0.947 131 D HN 0.794 nan 8.370 nan 0.000 0.516 132 N N -1.956 116.763 118.700 0.032 0.000 3.308 132 N HA 0.163 4.902 4.740 -0.001 0.000 0.276 132 N C -0.877 174.669 175.510 0.061 0.000 1.533 132 N CA -0.612 52.463 53.050 0.041 0.000 0.878 132 N CB 0.273 38.784 38.487 0.040 0.000 1.566 132 N HN -0.396 nan 8.380 nan 0.000 0.546 133 D N -1.251 119.186 120.400 0.061 0.000 2.349 133 D HA 0.210 4.849 4.640 -0.001 0.000 0.214 133 D C 1.639 177.995 176.300 0.093 0.000 1.063 133 D CA 0.451 54.497 54.000 0.076 0.000 0.847 133 D CB -0.379 40.455 40.800 0.057 0.000 0.933 133 D HN 0.692 nan 8.370 nan 0.000 0.513 134 G N 0.761 109.619 108.800 0.097 0.000 2.586 134 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.218 134 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.218 134 G C 1.439 176.416 174.900 0.129 0.000 1.216 134 G CA 0.449 45.609 45.100 0.099 0.000 0.786 134 G HN 0.320 nan 8.290 nan 0.000 0.583 135 F N 1.510 121.485 119.950 0.042 0.000 2.134 135 F HA -0.059 4.468 4.527 -0.001 0.000 0.299 135 F C 3.006 178.867 175.800 0.102 0.000 1.097 135 F CA 1.773 59.808 58.000 0.058 0.000 1.264 135 F CB -0.368 38.649 39.000 0.029 0.000 1.001 135 F HN 0.212 nan 8.300 nan 0.000 0.479 136 S N -0.025 115.811 115.700 0.228 0.000 2.359 136 S HA -0.259 4.211 4.470 -0.001 0.000 0.224 136 S C 1.965 176.624 174.600 0.099 0.000 1.035 136 S CA 1.962 60.270 58.200 0.180 0.000 1.018 136 S CB -0.496 62.802 63.200 0.164 0.000 0.876 136 S HN 0.624 nan 8.310 nan 0.000 0.448 137 E N 0.708 120.938 120.200 0.051 0.000 2.072 137 E HA -0.042 4.308 4.350 -0.001 0.000 0.191 137 E C 2.457 179.032 176.600 -0.041 0.000 0.985 137 E CA 0.991 57.397 56.400 0.011 0.000 0.801 137 E CB -0.339 29.369 29.700 0.014 0.000 0.750 137 E HN 0.638 nan 8.360 nan 0.000 0.452 138 A N 1.181 123.956 122.820 -0.075 0.000 1.902 138 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 138 A C 1.994 179.476 177.584 -0.171 0.000 1.181 138 A CA 1.102 53.064 52.037 -0.125 0.000 0.623 138 A CB -0.703 18.210 19.000 -0.145 0.000 0.818 138 A HN 0.342 nan 8.150 nan 0.000 0.443 139 F N 1.617 121.334 119.950 -0.388 0.000 2.102 139 F HA -0.206 4.321 4.527 0.000 0.000 0.298 139 F C 1.936 177.642 175.800 -0.156 0.000 1.105 139 F CA 2.017 59.814 58.000 -0.338 0.000 1.239 139 F CB -0.523 38.245 39.000 -0.387 0.000 0.991 139 F HN 0.317 nan 8.300 nan 0.000 0.474 140 N N 0.522 119.066 118.700 -0.259 0.000 2.069 140 N HA -0.124 4.616 4.740 -0.001 0.000 0.191 140 N C 2.155 177.496 175.510 -0.281 0.000 1.031 140 N CA 1.929 54.800 53.050 -0.299 0.000 0.852 140 N CB -1.087 37.349 38.487 -0.085 0.000 1.018 140 N HN 0.410 nan 8.380 nan 0.000 0.423 141 G N 0.545 109.232 108.800 -0.189 0.000 2.446 141 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 141 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 141 G C 1.493 176.290 174.900 -0.171 0.000 1.168 141 G CA 1.004 46.017 45.100 -0.145 0.000 0.771 141 G HN 0.375 nan 8.290 nan 0.000 0.551 142 L N 1.660 122.757 121.223 -0.209 0.000 2.017 142 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 142 L C 2.936 179.672 176.870 -0.224 0.000 1.073 142 L CA 2.457 57.189 54.840 -0.180 0.000 0.745 142 L CB -0.657 41.312 42.059 -0.149 0.000 0.894 142 L HN 0.399 nan 8.230 nan 0.000 0.432 143 R N -0.450 119.807 120.500 -0.404 0.000 2.120 143 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 143 R C 1.999 178.168 176.300 -0.219 0.000 1.123 143 R CA 1.883 57.762 56.100 -0.369 0.000 0.975 143 R CB -1.402 28.499 30.300 -0.665 0.000 0.866 143 R HN 0.434 nan 8.270 nan 0.000 0.446 144 L N 0.270 121.371 121.223 -0.205 0.000 2.056 144 L HA -0.001 4.338 4.340 -0.001 0.000 0.207 144 L C 2.727 179.544 176.870 -0.089 0.000 1.078 144 L CA 1.530 56.296 54.840 -0.123 0.000 0.749 144 L CB -0.393 41.602 42.059 -0.106 0.000 0.901 144 L HN 0.207 nan 8.230 nan 0.000 0.433 145 R N -0.053 120.392 120.500 -0.092 0.000 2.096 145 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 145 R C 2.286 178.555 176.300 -0.052 0.000 1.127 145 R CA 1.098 57.160 56.100 -0.064 0.000 0.968 145 R CB -0.303 29.961 30.300 -0.060 0.000 0.861 145 R HN 0.336 nan 8.270 nan 0.000 0.440 146 L N 0.506 121.692 121.223 -0.063 0.000 2.056 146 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 146 L C 2.466 179.317 176.870 -0.032 0.000 1.078 146 L CA 1.361 56.176 54.840 -0.042 0.000 0.749 146 L CB -0.356 41.679 42.059 -0.041 0.000 0.901 146 L HN 0.236 nan 8.230 nan 0.000 0.433 147 Q N -0.150 119.624 119.800 -0.042 0.000 2.084 147 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 147 Q C 1.804 177.793 176.000 -0.020 0.000 0.978 147 Q CA 1.632 57.419 55.803 -0.027 0.000 0.844 147 Q CB -0.105 28.613 28.738 -0.033 0.000 0.898 147 Q HN 0.456 nan 8.270 nan 0.000 0.426 148 D N 0.667 121.052 120.400 -0.026 0.000 2.117 148 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 148 D C 1.828 178.121 176.300 -0.012 0.000 0.987 148 D CA 0.709 54.698 54.000 -0.019 0.000 0.829 148 D CB -0.256 40.530 40.800 -0.024 0.000 0.961 148 D HN 0.098 nan 8.370 nan 0.000 0.460 149 L N 0.866 122.080 121.223 -0.015 0.000 2.012 149 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 149 L C 2.274 179.142 176.870 -0.002 0.000 1.073 149 L CA 1.873 56.708 54.840 -0.009 0.000 0.748 149 L CB -0.687 41.366 42.059 -0.011 0.000 0.891 149 L HN -0.011 nan 8.230 nan 0.000 0.431 150 Q N -1.066 118.733 119.800 -0.002 0.000 2.050 150 Q HA -0.256 4.084 4.340 -0.001 0.000 0.202 150 Q C 2.232 178.239 176.000 0.012 0.000 0.980 150 Q CA 2.088 57.894 55.803 0.005 0.000 0.840 150 Q CB -0.182 28.559 28.738 0.005 0.000 0.898 150 Q HN 0.686 nan 8.270 nan 0.000 0.424 151 Q N -0.192 119.614 119.800 0.010 0.000 2.124 151 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 151 Q C 2.157 178.167 176.000 0.017 0.000 0.977 151 Q CA 1.163 56.976 55.803 0.017 0.000 0.850 151 Q CB -0.141 28.603 28.738 0.010 0.000 0.901 151 Q HN 0.351 nan 8.270 nan 0.000 0.429 152 L N 0.819 122.047 121.223 0.008 0.000 2.017 152 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 152 L C 2.203 179.081 176.870 0.012 0.000 1.073 152 L CA 2.151 56.995 54.840 0.007 0.000 0.745 152 L CB -0.878 41.181 42.059 0.001 0.000 0.894 152 L HN 0.111 nan 8.230 nan 0.000 0.432 153 A N -0.691 122.137 122.820 0.013 0.000 1.902 153 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 153 A C 2.374 179.976 177.584 0.029 0.000 1.181 153 A CA 1.901 53.948 52.037 0.016 0.000 0.623 153 A CB -0.948 18.059 19.000 0.011 0.000 0.818 153 A HN 0.507 nan 8.150 nan 0.000 0.443 154 L N -0.752 120.495 121.223 0.039 0.000 2.017 154 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 154 L C 2.986 179.905 176.870 0.083 0.000 1.073 154 L CA 1.449 56.333 54.840 0.073 0.000 0.745 154 L CB -0.497 41.616 42.059 0.090 0.000 0.894 154 L HN 0.459 nan 8.230 nan 0.000 0.432 155 A N -0.268 122.582 122.820 0.050 0.000 1.940 155 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 155 A C 2.274 179.872 177.584 0.024 0.000 1.176 155 A CA 1.642 53.696 52.037 0.028 0.000 0.631 155 A CB -1.173 17.833 19.000 0.010 0.000 0.814 155 A HN 0.527 nan 8.150 nan 0.000 0.446 156 G N 0.029 108.844 108.800 0.025 0.000 2.418 156 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 156 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 156 G C 1.520 176.438 174.900 0.030 0.000 1.158 156 G CA 1.139 46.252 45.100 0.021 0.000 0.771 156 G HN 0.492 nan 8.290 nan 0.000 0.545 157 I N 1.038 121.637 120.570 0.048 0.000 2.202 157 I HA -0.157 4.012 4.170 -0.001 0.000 0.242 157 I C 3.020 179.191 176.117 0.088 0.000 1.091 157 I CA 1.136 62.475 61.300 0.065 0.000 1.368 157 I CB -0.217 37.829 38.000 0.077 0.000 1.058 157 I HN 0.104 nan 8.210 nan 0.000 0.410 158 S N 0.835 116.598 115.700 0.105 0.000 2.356 158 S HA -0.233 4.236 4.470 -0.001 0.000 0.223 158 S C 1.818 176.419 174.600 0.003 0.000 1.032 158 S CA 1.854 60.093 58.200 0.064 0.000 1.005 158 S CB -0.499 62.676 63.200 -0.042 0.000 0.867 158 S HN 0.629 nan 8.310 nan 0.000 0.449 159 E N 1.739 121.938 120.200 -0.001 0.000 2.274 159 E HA 0.071 4.420 4.350 -0.001 0.000 0.194 159 E C 1.826 178.426 176.600 -0.000 0.000 0.996 159 E CA 0.823 57.216 56.400 -0.011 0.000 0.840 159 E CB -0.288 29.405 29.700 -0.012 0.000 0.772 159 E HN 0.468 nan 8.360 nan 0.000 0.491 160 A N 1.029 123.857 122.820 0.013 0.000 2.209 160 A HA -0.051 4.268 4.320 -0.001 0.000 0.212 160 A C 0.973 178.567 177.584 0.017 0.000 1.158 160 A CA 0.430 52.475 52.037 0.014 0.000 0.742 160 A CB -0.120 18.890 19.000 0.018 0.000 0.790 160 A HN 0.163 nan 8.150 nan 0.000 0.472 161 E N 0.000 120.212 120.200 0.021 0.000 2.725 161 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 161 E CA 0.000 56.413 56.400 0.023 0.000 0.976 161 E CB 0.000 29.728 29.700 0.047 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440