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 2fnp_1_A DATA FIRST_RESID 103 DATA SEQUENCE ITKINDCFEL LSMVTYADKL KSLIKKEFSI SFEEFAVLTY ISENKEKEYY DATA SEQUENCE FKDIINHLNY KQPQVVKAVK ILSQEDYFDK KRNEHDERTV LILVNAQQRK DATA SEQUENCE KIESLLSRVN KRITEANNEI EL 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 103 I HA 0.000 nan 4.170 nan 0.000 0.288 103 I C 0.000 176.134 176.117 0.028 0.000 1.063 103 I CA 0.000 61.315 61.300 0.025 0.000 1.566 103 I CB 0.000 38.015 38.000 0.026 0.000 1.214 104 T N 4.152 118.720 114.554 0.024 0.000 3.214 104 T HA -0.096 4.275 4.350 0.036 0.000 0.436 104 T C -0.017 174.700 174.700 0.027 0.000 0.771 104 T CA 0.344 62.458 62.100 0.024 0.000 2.303 104 T CB -0.515 68.368 68.868 0.025 0.000 1.708 104 T HN 0.612 nan 8.240 nan 0.000 0.700 105 K N 1.142 121.557 120.400 0.024 0.000 2.106 105 K HA 0.724 5.065 4.320 0.036 0.000 0.246 105 K C 0.783 177.397 176.600 0.023 0.000 0.987 105 K CA -1.083 55.218 56.287 0.024 0.000 0.904 105 K CB 1.137 33.650 32.500 0.022 0.000 1.071 105 K HN 0.575 nan 8.250 nan 0.000 0.453 106 I N -0.642 119.941 120.570 0.021 0.000 2.440 106 I HA 0.194 4.386 4.170 0.036 0.000 0.294 106 I C 0.371 176.503 176.117 0.024 0.000 0.995 106 I CA 0.006 61.318 61.300 0.020 0.000 1.306 106 I CB 0.969 38.976 38.000 0.012 0.000 1.407 106 I HN 0.420 nan 8.210 nan 0.000 0.501 107 N N 3.426 122.145 118.700 0.031 0.000 2.439 107 N HA 0.011 4.772 4.740 0.036 0.000 0.176 107 N C -0.112 175.421 175.510 0.039 0.000 1.029 107 N CA 0.691 53.761 53.050 0.033 0.000 0.886 107 N CB -0.140 38.368 38.487 0.034 0.000 1.057 107 N HN 0.892 nan 8.380 nan 0.000 0.437 108 D N -1.048 119.384 120.400 0.054 0.000 2.758 108 D HA 0.192 4.853 4.640 0.036 0.000 0.279 108 D C 0.517 176.857 176.300 0.066 0.000 1.111 108 D CA -0.603 53.435 54.000 0.064 0.000 1.109 108 D CB 1.107 41.958 40.800 0.085 0.000 1.428 108 D HN -0.157 nan 8.370 nan 0.000 0.586 109 C N -0.699 118.647 119.300 0.077 0.000 2.419 109 C HA -0.073 4.408 4.460 0.036 0.000 0.281 109 C C 2.300 177.342 174.990 0.087 0.000 1.336 109 C CA 0.204 59.263 59.018 0.067 0.000 1.770 109 C CB -1.580 26.203 27.740 0.071 0.000 1.929 109 C HN 0.526 nan 8.230 nan 0.000 0.509 110 F N 2.018 121.969 119.950 0.002 0.000 2.098 110 F HA -0.063 4.503 4.527 0.065 0.000 0.294 110 F C 2.364 178.166 175.800 0.003 0.000 1.107 110 F CA 1.720 59.720 58.000 0.002 0.000 1.234 110 F CB -0.590 38.410 39.000 -0.001 0.000 1.002 110 F HN 0.259 nan 8.300 nan 0.000 0.472 111 E N 0.488 120.693 120.200 0.008 0.000 2.118 111 E HA -0.271 4.100 4.350 0.036 0.000 0.195 111 E C 2.353 178.884 176.600 -0.116 0.000 0.992 111 E CA 1.514 57.872 56.400 -0.070 0.000 0.804 111 E CB -0.535 29.182 29.700 0.028 0.000 0.741 111 E HN 0.485 nan 8.360 nan 0.000 0.458 112 L N 0.796 121.977 121.223 -0.071 0.000 2.017 112 L HA -0.199 4.162 4.340 0.036 0.000 0.208 112 L C 2.457 179.265 176.870 -0.104 0.000 1.073 112 L CA 0.850 55.654 54.840 -0.060 0.000 0.745 112 L CB -0.104 41.938 42.059 -0.028 0.000 0.894 112 L HN 0.182 nan 8.230 nan 0.000 0.432 113 L N -0.977 120.149 121.223 -0.163 0.000 2.056 113 L HA -0.156 4.205 4.340 0.036 0.000 0.207 113 L C 2.508 179.238 176.870 -0.235 0.000 1.078 113 L CA 1.894 56.623 54.840 -0.184 0.000 0.749 113 L CB -0.553 41.388 42.059 -0.197 0.000 0.901 113 L HN 0.153 nan 8.230 nan 0.000 0.433 114 S N -0.819 114.644 115.700 -0.395 0.000 2.368 114 S HA -0.202 4.290 4.470 0.036 0.000 0.225 114 S C 1.883 176.414 174.600 -0.115 0.000 1.030 114 S CA 1.796 59.798 58.200 -0.329 0.000 0.999 114 S CB -0.309 62.619 63.200 -0.453 0.000 0.844 114 S HN 0.387 nan 8.310 nan 0.000 0.459 115 M N 1.084 120.635 119.600 -0.082 0.000 2.098 115 M HA 0.038 4.540 4.480 0.036 0.000 0.262 115 M C 2.055 178.382 176.300 0.045 0.000 1.072 115 M CA 1.136 56.456 55.300 0.035 0.000 1.133 115 M CB -0.864 31.747 32.600 0.017 0.000 1.344 115 M HN 0.105 nan 8.290 nan 0.000 0.414 116 V N -0.395 119.506 119.914 -0.022 0.000 2.282 116 V HA -0.344 3.798 4.120 0.036 0.000 0.249 116 V C 2.229 178.296 176.094 -0.046 0.000 1.057 116 V CA 2.296 64.570 62.300 -0.043 0.000 1.032 116 V CB -1.284 30.504 31.823 -0.058 0.000 0.645 116 V HN 0.511 nan 8.190 nan 0.000 0.447 117 T N -0.948 113.586 114.554 -0.034 0.000 2.643 117 T HA -0.251 4.121 4.350 0.036 0.000 0.264 117 T C 1.736 176.442 174.700 0.010 0.000 1.045 117 T CA 2.248 64.334 62.100 -0.024 0.000 1.155 117 T CB -0.413 68.440 68.868 -0.025 0.000 0.863 117 T HN 0.613 nan 8.240 nan 0.000 0.420 118 Y N 2.372 122.629 120.300 -0.072 0.000 2.114 118 Y HA -0.171 4.361 4.550 -0.030 0.000 0.282 118 Y C 2.431 178.302 175.900 -0.049 0.000 1.165 118 Y CA 1.218 59.287 58.100 -0.052 0.000 1.148 118 Y CB -1.002 37.430 38.460 -0.047 0.000 0.972 118 Y HN 0.182 nan 8.280 nan 0.000 0.504 119 A N 0.562 123.232 122.820 -0.250 0.000 1.841 119 A HA -0.244 4.098 4.320 0.036 0.000 0.216 119 A C 1.977 179.380 177.584 -0.302 0.000 1.199 119 A CA 2.146 53.971 52.037 -0.354 0.000 0.621 119 A CB -1.302 17.604 19.000 -0.157 0.000 0.835 119 A HN 0.544 nan 8.150 nan 0.000 0.445 120 D N -0.405 119.869 120.400 -0.211 0.000 2.244 120 D HA -0.193 4.469 4.640 0.036 0.000 0.197 120 D C 1.852 178.047 176.300 -0.175 0.000 1.006 120 D CA 1.733 55.617 54.000 -0.192 0.000 0.888 120 D CB -0.224 40.494 40.800 -0.138 0.000 0.912 120 D HN 0.567 nan 8.370 nan 0.000 0.452 121 K N -0.342 119.951 120.400 -0.178 0.000 2.057 121 K HA -0.032 4.310 4.320 0.036 0.000 0.206 121 K C 2.231 178.731 176.600 -0.166 0.000 1.050 121 K CA 0.600 56.800 56.287 -0.145 0.000 0.935 121 K CB -0.071 32.361 32.500 -0.113 0.000 0.715 121 K HN 0.171 nan 8.250 nan 0.000 0.439 122 L N 1.019 122.082 121.223 -0.266 0.000 2.027 122 L HA -0.181 4.181 4.340 0.036 0.000 0.206 122 L C 2.301 179.084 176.870 -0.146 0.000 1.074 122 L CA 1.194 55.905 54.840 -0.215 0.000 0.745 122 L CB -0.444 41.432 42.059 -0.305 0.000 0.898 122 L HN 0.118 nan 8.230 nan 0.000 0.433 123 K N 0.293 120.586 120.400 -0.178 0.000 2.089 123 K HA -0.212 4.129 4.320 0.036 0.000 0.210 123 K C 2.287 178.855 176.600 -0.054 0.000 1.048 123 K CA 2.118 58.324 56.287 -0.134 0.000 0.926 123 K CB -0.302 32.022 32.500 -0.293 0.000 0.714 123 K HN 0.465 nan 8.250 nan 0.000 0.448 124 S N 0.915 116.574 115.700 -0.068 0.000 2.439 124 S HA -0.022 4.470 4.470 0.036 0.000 0.224 124 S C 2.032 176.627 174.600 -0.009 0.000 1.029 124 S CA 0.166 58.349 58.200 -0.029 0.000 0.946 124 S CB -0.402 62.774 63.200 -0.041 0.000 0.797 124 S HN 0.287 nan 8.310 nan 0.000 0.504 125 L N 1.137 122.347 121.223 -0.021 0.000 2.012 125 L HA -0.020 4.341 4.340 0.036 0.000 0.210 125 L C 2.349 179.248 176.870 0.047 0.000 1.073 125 L CA 1.657 56.496 54.840 -0.002 0.000 0.748 125 L CB -0.366 41.688 42.059 -0.009 0.000 0.891 125 L HN 0.292 nan 8.230 nan 0.000 0.431 126 I N 0.368 120.989 120.570 0.085 0.000 2.202 126 I HA -0.285 3.906 4.170 0.036 0.000 0.242 126 I C 2.304 178.578 176.117 0.261 0.000 1.091 126 I CA 1.636 63.078 61.300 0.235 0.000 1.368 126 I CB -0.351 37.703 38.000 0.089 0.000 1.058 126 I HN 0.364 nan 8.210 nan 0.000 0.410 127 K N 1.456 121.935 120.400 0.132 0.000 2.616 127 K HA -0.160 4.182 4.320 0.036 0.000 0.192 127 K C 1.666 178.326 176.600 0.100 0.000 1.031 127 K CA 1.020 57.388 56.287 0.134 0.000 1.004 127 K CB -0.026 32.542 32.500 0.114 0.000 0.810 127 K HN 0.325 nan 8.250 nan 0.000 0.497 128 K N 1.205 121.647 120.400 0.071 0.000 2.367 128 K HA 0.048 4.390 4.320 0.036 0.000 0.198 128 K C 1.142 177.711 176.600 -0.052 0.000 1.132 128 K CA 0.120 56.414 56.287 0.011 0.000 0.941 128 K CB 0.521 33.016 32.500 -0.008 0.000 1.052 128 K HN 0.144 nan 8.250 nan 0.000 0.507 129 E N -0.528 119.588 120.200 -0.140 0.000 2.442 129 E HA -0.017 4.354 4.350 0.036 0.000 0.195 129 E C 0.326 176.545 176.600 -0.635 0.000 1.030 129 E CA 0.491 56.645 56.400 -0.410 0.000 0.869 129 E CB 0.319 29.675 29.700 -0.573 0.000 0.857 129 E HN 0.262 nan 8.360 nan 0.000 0.505 130 F N -0.401 119.560 119.950 0.019 0.000 2.746 130 F HA 0.195 4.743 4.527 0.034 0.000 0.320 130 F C 0.798 176.614 175.800 0.025 0.000 1.097 130 F CA -0.219 57.795 58.000 0.025 0.000 1.195 130 F CB 0.656 39.673 39.000 0.028 0.000 1.056 130 F HN -0.257 nan 8.300 nan 0.000 0.562 131 S N 1.014 116.791 115.700 0.128 0.000 3.402 131 S HA -0.258 4.233 4.470 0.036 0.000 0.329 131 S C 0.249 174.916 174.600 0.112 0.000 1.194 131 S CA 0.565 58.821 58.200 0.093 0.000 0.951 131 S CB -1.995 61.245 63.200 0.066 0.000 0.975 131 S HN 0.484 nan 8.310 nan 0.000 0.574 132 I N 1.322 121.982 120.570 0.150 0.000 2.783 132 I HA 0.487 4.678 4.170 0.036 0.000 0.312 132 I C 0.660 176.847 176.117 0.117 0.000 0.988 132 I CA -0.380 60.992 61.300 0.119 0.000 1.182 132 I CB 1.593 39.660 38.000 0.112 0.000 1.368 132 I HN 0.366 nan 8.210 nan 0.000 0.511 133 S N 3.689 119.456 115.700 0.111 0.000 2.722 133 S HA 0.316 4.808 4.470 0.036 0.000 0.292 133 S C 0.429 175.142 174.600 0.188 0.000 1.135 133 S CA -0.543 57.744 58.200 0.145 0.000 1.003 133 S CB 1.293 64.573 63.200 0.134 0.000 1.067 133 S HN 0.620 nan 8.310 nan 0.000 0.546 134 F N 1.299 121.319 119.950 0.116 0.000 2.293 134 F HA 0.075 4.633 4.527 0.051 0.000 0.300 134 F C 1.991 177.975 175.800 0.307 0.000 1.086 134 F CA 1.310 59.419 58.000 0.183 0.000 1.375 134 F CB -0.336 38.733 39.000 0.114 0.000 1.045 134 F HN 0.671 nan 8.300 nan 0.000 0.516 135 E N 0.318 120.732 120.200 0.356 0.000 2.028 135 E HA -0.190 4.181 4.350 0.036 0.000 0.191 135 E C 2.074 178.735 176.600 0.101 0.000 0.988 135 E CA 1.696 58.288 56.400 0.320 0.000 0.799 135 E CB -0.404 29.477 29.700 0.302 0.000 0.755 135 E HN 0.445 nan 8.360 nan 0.000 0.447 136 E N -0.126 120.126 120.200 0.086 0.000 2.058 136 E HA -0.206 4.166 4.350 0.036 0.000 0.194 136 E C 1.891 178.442 176.600 -0.083 0.000 0.997 136 E CA 1.016 57.422 56.400 0.010 0.000 0.801 136 E CB -0.284 29.427 29.700 0.018 0.000 0.746 136 E HN 0.208 nan 8.360 nan 0.000 0.450 137 F N 1.765 121.561 119.950 -0.256 0.000 2.065 137 F HA -0.288 4.261 4.527 0.037 0.000 0.298 137 F C 2.257 177.818 175.800 -0.397 0.000 1.112 137 F CA 1.723 59.482 58.000 -0.402 0.000 1.212 137 F CB -0.583 38.018 39.000 -0.665 0.000 0.975 137 F HN -0.031 nan 8.300 nan 0.000 0.476 138 A N 0.334 122.946 122.820 -0.347 0.000 1.869 138 A HA -0.237 4.104 4.320 0.036 0.000 0.218 138 A C 2.319 179.714 177.584 -0.315 0.000 1.203 138 A CA 2.820 54.652 52.037 -0.341 0.000 0.638 138 A CB -1.582 17.276 19.000 -0.236 0.000 0.831 138 A HN 0.340 nan 8.150 nan 0.000 0.450 139 V N 0.041 119.810 119.914 -0.241 0.000 2.324 139 V HA -0.301 3.840 4.120 0.036 0.000 0.250 139 V C 2.564 178.517 176.094 -0.236 0.000 1.060 139 V CA 2.163 64.333 62.300 -0.216 0.000 1.042 139 V CB -0.855 30.884 31.823 -0.141 0.000 0.650 139 V HN 0.562 nan 8.190 nan 0.000 0.450 140 L N -0.388 120.667 121.223 -0.281 0.000 2.109 140 L HA -0.110 4.251 4.340 0.036 0.000 0.207 140 L C 2.622 179.278 176.870 -0.357 0.000 1.086 140 L CA 1.782 56.441 54.840 -0.302 0.000 0.760 140 L CB -0.972 40.870 42.059 -0.362 0.000 0.910 140 L HN 0.370 nan 8.230 nan 0.000 0.437 141 T N -1.378 112.879 114.554 -0.494 0.000 2.821 141 T HA -0.224 4.148 4.350 0.036 0.000 0.267 141 T C 1.686 176.203 174.700 -0.305 0.000 1.046 141 T CA 1.157 62.973 62.100 -0.473 0.000 1.139 141 T CB -0.375 68.086 68.868 -0.678 0.000 0.871 141 T HN 0.226 nan 8.240 nan 0.000 0.454 142 Y N 2.218 122.304 120.300 -0.358 0.000 2.089 142 Y HA -0.142 4.428 4.550 0.032 0.000 0.282 142 Y C 2.130 177.844 175.900 -0.310 0.000 1.139 142 Y CA 0.798 58.718 58.100 -0.299 0.000 1.123 142 Y CB -0.587 37.676 38.460 -0.329 0.000 0.980 142 Y HN 0.008 nan 8.280 nan 0.000 0.493 143 I N -0.324 119.961 120.570 -0.474 0.000 2.113 143 I HA -0.402 3.790 4.170 0.036 0.000 0.242 143 I C 2.747 178.680 176.117 -0.306 0.000 1.057 143 I CA 2.183 63.156 61.300 -0.546 0.000 1.314 143 I CB -1.893 35.884 38.000 -0.371 0.000 1.022 143 I HN 0.325 nan 8.210 nan 0.000 0.408 144 S N -0.441 115.106 115.700 -0.255 0.000 2.400 144 S HA -0.215 4.277 4.470 0.036 0.000 0.232 144 S C 1.960 176.443 174.600 -0.195 0.000 1.025 144 S CA 1.679 59.770 58.200 -0.182 0.000 0.993 144 S CB -0.081 63.012 63.200 -0.179 0.000 0.808 144 S HN 0.493 nan 8.310 nan 0.000 0.478 145 E N 0.463 120.491 120.200 -0.287 0.000 2.060 145 E HA 0.060 4.432 4.350 0.036 0.000 0.189 145 E C 0.424 176.860 176.600 -0.273 0.000 0.974 145 E CA 0.264 56.513 56.400 -0.252 0.000 0.808 145 E CB 0.106 29.662 29.700 -0.240 0.000 0.768 145 E HN 0.301 nan 8.360 nan 0.000 0.453 146 N N 1.623 120.047 118.700 -0.460 0.000 2.767 146 N HA 0.034 4.795 4.740 0.036 0.000 0.238 146 N C -1.405 174.046 175.510 -0.098 0.000 1.083 146 N CA 0.053 52.921 53.050 -0.304 0.000 0.964 146 N CB 0.359 38.578 38.487 -0.447 0.000 1.252 146 N HN -0.038 nan 8.380 nan 0.000 0.512 147 K N 2.257 122.616 120.400 -0.068 0.000 2.166 147 K HA 0.111 4.452 4.320 0.036 0.000 0.273 147 K C -0.296 176.265 176.600 -0.065 0.000 1.095 147 K CA 0.074 56.353 56.287 -0.012 0.000 0.985 147 K CB 0.534 33.013 32.500 -0.035 0.000 1.172 147 K HN 0.339 nan 8.250 nan 0.000 0.401 148 E N 1.969 122.080 120.200 -0.149 0.000 2.256 148 E HA 0.085 4.457 4.350 0.036 0.000 0.267 148 E C 0.338 176.614 176.600 -0.540 0.000 0.892 148 E CA -0.584 55.554 56.400 -0.436 0.000 0.775 148 E CB 2.097 31.381 29.700 -0.693 0.000 1.207 148 E HN 0.145 nan 8.360 nan 0.000 0.420 149 K N 1.231 121.431 120.400 -0.333 0.000 2.032 149 K HA -0.118 4.223 4.320 0.036 0.000 0.209 149 K C 0.075 176.518 176.600 -0.261 0.000 1.048 149 K CA 1.627 57.785 56.287 -0.216 0.000 0.927 149 K CB 0.254 32.677 32.500 -0.129 0.000 0.712 149 K HN 0.406 nan 8.250 nan 0.000 0.441 150 E N -1.657 118.337 120.200 -0.344 0.000 2.312 150 E HA 0.325 4.697 4.350 0.036 0.000 0.267 150 E C -1.309 175.058 176.600 -0.389 0.000 0.894 150 E CA -0.857 55.399 56.400 -0.240 0.000 0.773 150 E CB 1.800 31.457 29.700 -0.071 0.000 1.241 150 E HN -0.005 nan 8.360 nan 0.000 0.432 151 Y N 0.398 120.674 120.300 -0.040 0.000 2.477 151 Y HA 0.355 4.928 4.550 0.038 0.000 0.347 151 Y C -0.977 174.908 175.900 -0.025 0.000 0.981 151 Y CA -0.989 57.087 58.100 -0.040 0.000 1.033 151 Y CB 1.308 39.650 38.460 -0.196 0.000 1.245 151 Y HN 0.459 nan 8.280 nan 0.000 0.455 152 Y N 2.498 122.835 120.300 0.061 0.000 2.326 152 Y HA 0.229 4.800 4.550 0.035 0.000 0.337 152 Y C 0.569 176.514 175.900 0.075 0.000 1.023 152 Y CA -1.189 56.971 58.100 0.100 0.000 1.143 152 Y CB 0.430 38.948 38.460 0.097 0.000 1.183 152 Y HN 0.600 nan 8.280 nan 0.000 0.485 153 F N 1.631 121.618 119.950 0.062 0.000 2.025 153 F HA -0.319 4.229 4.527 0.036 0.000 0.297 153 F C 2.299 178.121 175.800 0.036 0.000 1.132 153 F CA 1.983 59.986 58.000 0.006 0.000 1.191 153 F CB -0.658 38.331 39.000 -0.020 0.000 0.963 153 F HN 0.514 nan 8.300 nan 0.000 0.481 154 K N 0.351 120.926 120.400 0.293 0.000 2.117 154 K HA -0.320 4.021 4.320 0.036 0.000 0.215 154 K C 1.501 178.183 176.600 0.138 0.000 1.053 154 K CA 2.489 58.884 56.287 0.179 0.000 0.935 154 K CB -1.232 31.368 32.500 0.168 0.000 0.719 154 K HN 0.269 nan 8.250 nan 0.000 0.460 155 D N 0.954 121.450 120.400 0.160 0.000 2.088 155 D HA -0.111 4.551 4.640 0.036 0.000 0.191 155 D C 2.041 178.401 176.300 0.101 0.000 0.992 155 D CA 2.162 56.261 54.000 0.166 0.000 0.831 155 D CB -0.141 40.725 40.800 0.111 0.000 0.973 155 D HN 0.211 nan 8.370 nan 0.000 0.447 156 I N 0.760 121.269 120.570 -0.102 0.000 2.194 156 I HA -0.281 3.911 4.170 0.036 0.000 0.246 156 I C 2.158 178.121 176.117 -0.256 0.000 1.093 156 I CA 0.990 62.074 61.300 -0.360 0.000 1.355 156 I CB -0.392 37.395 38.000 -0.355 0.000 1.046 156 I HN 0.126 nan 8.210 nan 0.000 0.413 157 I N 0.521 121.040 120.570 -0.085 0.000 2.315 157 I HA -0.324 3.868 4.170 0.036 0.000 0.251 157 I C 2.190 178.279 176.117 -0.048 0.000 1.125 157 I CA 1.335 62.612 61.300 -0.037 0.000 1.392 157 I CB -0.633 37.398 38.000 0.052 0.000 1.065 157 I HN 0.374 nan 8.210 nan 0.000 0.424 158 N N -0.110 118.575 118.700 -0.025 0.000 2.178 158 N HA -0.095 4.666 4.740 0.036 0.000 0.189 158 N C 1.769 177.218 175.510 -0.103 0.000 1.048 158 N CA 0.913 53.937 53.050 -0.043 0.000 0.855 158 N CB -0.674 37.792 38.487 -0.034 0.000 1.028 158 N HN 0.386 nan 8.380 nan 0.000 0.441 159 H N 1.334 120.267 119.070 -0.229 0.000 2.486 159 H HA -0.172 4.405 4.556 0.034 0.000 0.289 159 H C 1.887 177.023 175.328 -0.319 0.000 1.129 159 H CA 1.134 57.002 56.048 -0.301 0.000 1.166 159 H CB 0.057 29.467 29.762 -0.588 0.000 1.346 159 H HN 0.197 nan 8.280 nan 0.000 0.509 160 L N -0.760 120.310 121.223 -0.254 0.000 2.129 160 L HA -0.028 4.333 4.340 0.036 0.000 0.200 160 L C 1.118 177.897 176.870 -0.151 0.000 1.159 160 L CA 0.910 55.573 54.840 -0.295 0.000 0.795 160 L CB -0.108 41.642 42.059 -0.515 0.000 0.951 160 L HN 0.215 nan 8.230 nan 0.000 0.463 161 N N -3.853 114.792 118.700 -0.091 0.000 2.710 161 N HA -0.045 4.716 4.740 0.036 0.000 0.143 161 N C -0.455 175.247 175.510 0.320 0.000 1.546 161 N CA 0.007 53.119 53.050 0.103 0.000 3.165 161 N CB -0.383 38.191 38.487 0.145 0.000 1.435 161 N HN 0.216 nan 8.380 nan 0.000 1.068 162 Y N 0.603 120.913 120.300 0.017 0.000 2.421 162 Y HA 0.402 4.966 4.550 0.025 0.000 0.366 162 Y C 0.986 176.899 175.900 0.022 0.000 1.360 162 Y CA -0.748 57.369 58.100 0.028 0.000 1.663 162 Y CB 0.527 39.013 38.460 0.044 0.000 1.677 162 Y HN -0.355 nan 8.280 nan 0.000 0.584 163 K N 1.577 122.113 120.400 0.227 0.000 3.016 163 K HA 0.122 4.464 4.320 0.036 0.000 0.226 163 K C 0.029 176.691 176.600 0.103 0.000 1.245 163 K CA 0.006 56.363 56.287 0.117 0.000 1.174 163 K CB 0.585 33.123 32.500 0.063 0.000 1.572 163 K HN 0.730 nan 8.250 nan 0.000 0.462 164 Q N -0.021 119.843 119.800 0.105 0.000 2.225 164 Q HA -0.317 4.044 4.340 0.036 0.000 0.343 164 Q C -1.156 174.895 176.000 0.086 0.000 2.170 164 Q CA 2.893 58.748 55.803 0.086 0.000 0.755 164 Q CB -1.910 26.861 28.738 0.056 0.000 1.226 164 Q HN 0.282 nan 8.270 nan 0.000 0.797 165 P HA -0.270 nan 4.420 nan 0.000 0.219 165 P C 1.012 178.361 177.300 0.082 0.000 1.161 165 P CA 2.373 65.508 63.100 0.059 0.000 0.909 165 P CB -0.321 31.404 31.700 0.042 0.000 0.793 166 Q N -0.583 119.275 119.800 0.097 0.000 2.077 166 Q HA -0.128 4.233 4.340 0.036 0.000 0.206 166 Q C 2.302 178.399 176.000 0.162 0.000 0.989 166 Q CA 1.598 57.476 55.803 0.126 0.000 0.853 166 Q CB -0.998 27.834 28.738 0.156 0.000 0.907 166 Q HN 0.143 nan 8.270 nan 0.000 0.418 167 V N 0.638 120.655 119.914 0.172 0.000 2.231 167 V HA -0.289 3.852 4.120 0.036 0.000 0.239 167 V C 2.337 178.530 176.094 0.164 0.000 1.035 167 V CA 1.784 64.180 62.300 0.160 0.000 0.989 167 V CB -1.030 30.879 31.823 0.142 0.000 0.636 167 V HN 0.211 nan 8.190 nan 0.000 0.457 168 V N 0.054 120.067 119.914 0.165 0.000 2.285 168 V HA -0.503 3.638 4.120 0.036 0.000 0.259 168 V C 2.399 178.588 176.094 0.159 0.000 1.088 168 V CA 2.996 65.391 62.300 0.159 0.000 1.098 168 V CB -0.996 30.872 31.823 0.075 0.000 0.738 168 V HN 0.630 nan 8.190 nan 0.000 0.461 169 K N -0.126 120.348 120.400 0.124 0.000 2.015 169 K HA -0.272 4.069 4.320 0.036 0.000 0.216 169 K C 2.232 178.912 176.600 0.133 0.000 1.052 169 K CA 2.039 58.392 56.287 0.112 0.000 0.937 169 K CB -0.547 32.008 32.500 0.093 0.000 0.719 169 K HN 0.492 nan 8.250 nan 0.000 0.446 170 A N 0.357 123.264 122.820 0.145 0.000 1.948 170 A HA -0.159 4.182 4.320 0.036 0.000 0.220 170 A C 2.255 179.962 177.584 0.206 0.000 1.177 170 A CA 2.004 54.131 52.037 0.149 0.000 0.636 170 A CB -0.749 18.334 19.000 0.139 0.000 0.815 170 A HN 0.213 nan 8.150 nan 0.000 0.449 171 V N 1.542 121.619 119.914 0.271 0.000 2.261 171 V HA -0.316 3.826 4.120 0.036 0.000 0.246 171 V C 2.563 178.887 176.094 0.384 0.000 1.047 171 V CA 2.385 64.961 62.300 0.461 0.000 1.015 171 V CB -0.903 31.207 31.823 0.478 0.000 0.642 171 V HN 0.864 nan 8.190 nan 0.000 0.446 172 K N 0.414 120.964 120.400 0.251 0.000 2.281 172 K HA -0.138 4.204 4.320 0.036 0.000 0.203 172 K C 1.920 178.583 176.600 0.106 0.000 1.046 172 K CA 1.934 58.322 56.287 0.168 0.000 0.938 172 K CB -0.433 32.138 32.500 0.118 0.000 0.737 172 K HN 0.470 nan 8.250 nan 0.000 0.458 173 I N 1.162 121.796 120.570 0.106 0.000 2.296 173 I HA -0.178 4.014 4.170 0.036 0.000 0.242 173 I C 2.315 178.454 176.117 0.037 0.000 1.087 173 I CA 0.652 61.993 61.300 0.069 0.000 1.393 173 I CB -0.217 37.831 38.000 0.080 0.000 1.093 173 I HN 0.020 nan 8.210 nan 0.000 0.421 174 L N 0.703 121.944 121.223 0.029 0.000 2.046 174 L HA -0.191 4.171 4.340 0.036 0.000 0.208 174 L C 2.860 179.444 176.870 -0.476 0.000 1.077 174 L CA 1.685 56.479 54.840 -0.077 0.000 0.747 174 L CB -0.800 41.212 42.059 -0.079 0.000 0.896 174 L HN 0.355 nan 8.230 nan 0.000 0.432 175 S N -0.496 114.879 115.700 -0.542 0.000 2.359 175 S HA -0.335 4.157 4.470 0.036 0.000 0.224 175 S C 1.972 176.445 174.600 -0.212 0.000 1.035 175 S CA 1.578 59.504 58.200 -0.458 0.000 1.018 175 S CB -0.565 62.734 63.200 0.165 0.000 0.876 175 S HN 0.507 nan 8.310 nan 0.000 0.448 176 Q N 0.796 120.542 119.800 -0.090 0.000 2.079 176 Q HA -0.102 4.260 4.340 0.036 0.000 0.200 176 Q C 1.872 177.817 176.000 -0.090 0.000 0.974 176 Q CA 1.312 57.082 55.803 -0.055 0.000 0.840 176 Q CB -0.120 28.614 28.738 -0.006 0.000 0.898 176 Q HN 0.503 nan 8.270 nan 0.000 0.430 177 E N 1.027 121.176 120.200 -0.085 0.000 2.409 177 E HA -0.114 4.258 4.350 0.036 0.000 0.198 177 E C -0.423 175.985 176.600 -0.321 0.000 1.024 177 E CA 1.021 57.361 56.400 -0.099 0.000 0.861 177 E CB -0.300 29.461 29.700 0.101 0.000 0.788 177 E HN 0.498 nan 8.360 nan 0.000 0.521 178 D N -1.678 118.513 120.400 -0.348 0.000 4.248 178 D HA -0.230 4.431 4.640 0.036 0.000 0.248 178 D C -0.628 175.245 176.300 -0.712 0.000 1.056 178 D CA 0.316 54.062 54.000 -0.423 0.000 1.191 178 D CB -1.283 39.319 40.800 -0.330 0.000 0.870 178 D HN 0.118 nan 8.370 nan 0.000 0.410 179 Y N 1.798 121.873 120.300 -0.374 0.000 2.476 179 Y HA 0.337 4.911 4.550 0.040 0.000 0.274 179 Y C 0.524 176.361 175.900 -0.105 0.000 1.120 179 Y CA 0.516 58.463 58.100 -0.255 0.000 1.214 179 Y CB 0.406 38.680 38.460 -0.310 0.000 1.285 179 Y HN 0.371 nan 8.280 nan 0.000 0.520 180 F N -2.804 117.206 119.950 0.100 0.000 3.090 180 F HA 0.632 5.180 4.527 0.034 0.000 0.324 180 F C -1.668 174.162 175.800 0.050 0.000 1.189 180 F CA -1.486 56.553 58.000 0.065 0.000 0.907 180 F CB 1.072 40.104 39.000 0.054 0.000 1.445 180 F HN -0.404 nan 8.300 nan 0.000 0.500 181 D N 0.309 120.985 120.400 0.460 0.000 2.671 181 D HA 0.376 5.037 4.640 0.036 0.000 0.232 181 D C -1.730 174.802 176.300 0.386 0.000 1.114 181 D CA -0.675 53.507 54.000 0.302 0.000 0.858 181 D CB 3.011 43.904 40.800 0.154 0.000 1.544 181 D HN 0.685 nan 8.370 nan 0.000 0.471 182 K N 0.240 120.841 120.400 0.335 0.000 2.345 182 K HA 0.589 4.931 4.320 0.036 0.000 0.255 182 K C -1.153 175.563 176.600 0.195 0.000 0.934 182 K CA -0.791 55.703 56.287 0.346 0.000 0.801 182 K CB 2.072 34.873 32.500 0.502 0.000 1.137 182 K HN 0.096 nan 8.250 nan 0.000 0.424 183 K N 3.075 123.564 120.400 0.148 0.000 2.426 183 K HA 0.367 4.709 4.320 0.036 0.000 0.254 183 K C -0.991 175.623 176.600 0.024 0.000 0.936 183 K CA -0.887 55.438 56.287 0.064 0.000 0.801 183 K CB 2.333 34.857 32.500 0.040 0.000 1.139 183 K HN 0.465 nan 8.250 nan 0.000 0.424 184 R N 1.264 121.755 120.500 -0.014 0.000 2.486 184 R HA 0.221 4.583 4.340 0.036 0.000 0.286 184 R C 0.371 176.648 176.300 -0.038 0.000 0.999 184 R CA -0.121 55.946 56.100 -0.056 0.000 0.993 184 R CB 0.698 30.954 30.300 -0.073 0.000 1.084 184 R HN 0.607 nan 8.270 nan 0.000 0.487 185 N N -0.229 118.448 118.700 -0.039 0.000 2.149 185 N HA 0.005 4.767 4.740 0.036 0.000 0.229 185 N C 0.227 175.735 175.510 -0.004 0.000 1.284 185 N CA 0.296 53.333 53.050 -0.021 0.000 0.864 185 N CB 0.578 39.052 38.487 -0.021 0.000 1.169 185 N HN 0.459 nan 8.380 nan 0.000 0.478 186 E N -0.270 119.939 120.200 0.016 0.000 2.101 186 E HA 0.086 4.458 4.350 0.036 0.000 0.194 186 E C 0.799 177.426 176.600 0.045 0.000 0.950 186 E CA 0.644 57.064 56.400 0.032 0.000 0.917 186 E CB -0.665 29.065 29.700 0.050 0.000 0.963 186 E HN 0.409 nan 8.360 nan 0.000 0.476 187 H N 0.912 119.978 119.070 -0.008 0.000 2.556 187 H HA 0.041 4.619 4.556 0.036 0.000 0.268 187 H C -0.064 175.253 175.328 -0.018 0.000 0.996 187 H CA 1.420 57.462 56.048 -0.010 0.000 1.157 187 H CB 0.129 29.886 29.762 -0.009 0.000 1.355 187 H HN 0.205 nan 8.280 nan 0.000 0.597 188 D N -0.719 119.697 120.400 0.027 0.000 3.059 188 D HA -0.201 4.460 4.640 0.036 0.000 0.208 188 D C -0.229 176.083 176.300 0.020 0.000 1.079 188 D CA 0.758 54.750 54.000 -0.013 0.000 0.986 188 D CB -1.035 39.734 40.800 -0.053 0.000 1.090 188 D HN 0.596 nan 8.370 nan 0.000 0.428 189 E N 0.239 120.492 120.200 0.088 0.000 2.250 189 E HA 0.385 4.756 4.350 0.036 0.000 0.265 189 E C -0.008 176.596 176.600 0.007 0.000 1.033 189 E CA -0.380 56.063 56.400 0.071 0.000 0.888 189 E CB 0.602 30.378 29.700 0.127 0.000 1.151 189 E HN 0.084 nan 8.360 nan 0.000 0.412 190 R N 1.866 122.351 120.500 -0.026 0.000 2.057 190 R HA -0.151 4.210 4.340 0.036 0.000 0.157 190 R C -0.560 175.750 176.300 0.018 0.000 0.387 190 R CA 1.381 57.465 56.100 -0.027 0.000 0.411 190 R CB -1.711 28.587 30.300 -0.003 0.000 1.648 190 R HN 0.465 nan 8.270 nan 0.000 0.556 191 T N -1.784 112.760 114.554 -0.016 0.000 4.998 191 T HA 0.066 4.438 4.350 0.036 0.000 0.217 191 T C -0.224 174.430 174.700 -0.077 0.000 0.911 191 T CA -0.642 61.465 62.100 0.011 0.000 1.115 191 T CB 0.166 69.049 68.868 0.025 0.000 0.734 191 T HN 0.080 nan 8.240 nan 0.000 0.457 192 V N 1.987 121.815 119.914 -0.143 0.000 2.461 192 V HA 0.599 4.740 4.120 0.036 0.000 0.275 192 V C 0.312 176.544 176.094 0.231 0.000 1.047 192 V CA -0.863 61.285 62.300 -0.254 0.000 0.955 192 V CB 1.196 32.331 31.823 -1.146 0.000 0.988 192 V HN 0.445 nan 8.190 nan 0.000 0.471 193 L N 5.742 127.069 121.223 0.172 0.000 2.400 193 L HA 0.679 5.040 4.340 0.036 0.000 0.264 193 L C -0.367 176.635 176.870 0.221 0.000 1.061 193 L CA -0.364 54.505 54.840 0.049 0.000 0.799 193 L CB 1.448 43.410 42.059 -0.163 0.000 1.240 193 L HN 0.556 nan 8.230 nan 0.000 0.461 194 I N 4.110 124.666 120.570 -0.022 0.000 2.531 194 I HA 0.232 4.424 4.170 0.036 0.000 0.283 194 I C -1.368 174.773 176.117 0.041 0.000 1.083 194 I CA -0.655 60.594 61.300 -0.085 0.000 1.071 194 I CB 1.577 39.228 38.000 -0.582 0.000 1.210 194 I HN 0.253 nan 8.210 nan 0.000 0.450 195 L N 7.178 128.468 121.223 0.112 0.000 2.292 195 L HA 0.524 4.885 4.340 0.036 0.000 0.284 195 L C -0.010 176.965 176.870 0.175 0.000 1.065 195 L CA -0.790 54.112 54.840 0.104 0.000 0.806 195 L CB 1.253 43.355 42.059 0.072 0.000 1.175 195 L HN 0.205 nan 8.230 nan 0.000 0.431 196 V N 4.362 124.365 119.914 0.148 0.000 2.340 196 V HA 0.281 4.423 4.120 0.036 0.000 0.277 196 V C 0.146 176.294 176.094 0.090 0.000 1.017 196 V CA -0.939 61.468 62.300 0.179 0.000 0.820 196 V CB 1.195 33.189 31.823 0.286 0.000 1.028 196 V HN 0.868 nan 8.190 nan 0.000 0.436 197 N N 3.751 122.491 118.700 0.066 0.000 2.513 197 N HA 0.294 5.055 4.740 0.036 0.000 0.274 197 N C 1.414 176.941 175.510 0.027 0.000 1.189 197 N CA 0.111 53.180 53.050 0.032 0.000 0.975 197 N CB 2.110 40.608 38.487 0.019 0.000 1.157 197 N HN 0.471 nan 8.380 nan 0.000 0.465 198 A N 1.207 124.035 122.820 0.013 0.000 2.038 198 A HA -0.330 4.011 4.320 0.036 0.000 0.224 198 A C 2.038 179.627 177.584 0.008 0.000 1.190 198 A CA 2.441 54.483 52.037 0.008 0.000 0.668 198 A CB -0.936 18.064 19.000 0.000 0.000 0.820 198 A HN 0.924 nan 8.150 nan 0.000 0.474 199 Q N -1.802 117.999 119.800 0.003 0.000 2.392 199 Q HA 0.099 4.460 4.340 0.036 0.000 0.203 199 Q C 1.605 177.599 176.000 -0.010 0.000 0.917 199 Q CA 0.854 56.653 55.803 -0.007 0.000 0.939 199 Q CB -0.051 28.676 28.738 -0.018 0.000 1.063 199 Q HN 0.752 nan 8.270 nan 0.000 0.516 200 Q N 0.007 119.811 119.800 0.007 0.000 2.376 200 Q HA 0.066 4.428 4.340 0.036 0.000 0.206 200 Q C 1.629 177.670 176.000 0.069 0.000 0.921 200 Q CA 0.403 56.215 55.803 0.016 0.000 0.911 200 Q CB 0.369 29.128 28.738 0.036 0.000 1.032 200 Q HN 0.155 nan 8.270 nan 0.000 0.510 201 R N 1.787 122.320 120.500 0.056 0.000 2.307 201 R HA -0.057 4.304 4.340 0.036 0.000 0.199 201 R C 1.635 177.955 176.300 0.033 0.000 1.000 201 R CA 1.045 57.177 56.100 0.053 0.000 1.023 201 R CB 0.089 30.414 30.300 0.041 0.000 0.908 201 R HN 0.161 nan 8.270 nan 0.000 0.473 202 K N -1.086 119.331 120.400 0.028 0.000 2.350 202 K HA 0.075 4.417 4.320 0.036 0.000 0.196 202 K C 1.693 178.312 176.600 0.032 0.000 1.084 202 K CA 0.093 56.391 56.287 0.020 0.000 0.967 202 K CB -0.085 32.420 32.500 0.009 0.000 0.950 202 K HN 0.001 nan 8.250 nan 0.000 0.512 203 K N 1.584 122.007 120.400 0.040 0.000 1.973 203 K HA -0.067 4.275 4.320 0.036 0.000 0.212 203 K C 2.097 178.792 176.600 0.158 0.000 1.047 203 K CA 1.612 57.938 56.287 0.066 0.000 0.937 203 K CB -0.215 32.272 32.500 -0.021 0.000 0.721 203 K HN 0.142 nan 8.250 nan 0.000 0.440 204 I N 1.211 121.908 120.570 0.212 0.000 2.087 204 I HA -0.327 3.865 4.170 0.036 0.000 0.240 204 I C 2.430 178.560 176.117 0.022 0.000 1.054 204 I CA 1.733 63.115 61.300 0.137 0.000 1.311 204 I CB -0.392 37.660 38.000 0.086 0.000 1.024 204 I HN 0.368 nan 8.210 nan 0.000 0.402 205 E N 0.315 120.526 120.200 0.018 0.000 2.233 205 E HA -0.264 4.107 4.350 0.036 0.000 0.199 205 E C 2.124 178.720 176.600 -0.007 0.000 1.004 205 E CA 1.717 58.112 56.400 -0.010 0.000 0.819 205 E CB -0.106 29.593 29.700 -0.001 0.000 0.738 205 E HN 0.342 nan 8.360 nan 0.000 0.478 206 S N -1.327 114.383 115.700 0.017 0.000 2.492 206 S HA 0.106 4.597 4.470 0.036 0.000 0.218 206 S C 1.562 176.176 174.600 0.023 0.000 1.016 206 S CA 0.101 58.315 58.200 0.023 0.000 0.916 206 S CB -0.154 63.068 63.200 0.037 0.000 0.791 206 S HN 0.403 nan 8.310 nan 0.000 0.513 207 L N 1.240 122.473 121.223 0.016 0.000 2.095 207 L HA 0.139 4.500 4.340 0.036 0.000 0.204 207 L C 1.893 178.676 176.870 -0.144 0.000 1.080 207 L CA 1.543 56.368 54.840 -0.024 0.000 0.759 207 L CB -0.920 41.125 42.059 -0.023 0.000 0.914 207 L HN 0.385 nan 8.230 nan 0.000 0.439 208 L N -0.130 121.005 121.223 -0.146 0.000 2.056 208 L HA -0.192 4.170 4.340 0.036 0.000 0.207 208 L C 2.871 179.679 176.870 -0.103 0.000 1.078 208 L CA 1.397 56.133 54.840 -0.173 0.000 0.749 208 L CB -0.671 41.285 42.059 -0.171 0.000 0.901 208 L HN 0.356 nan 8.230 nan 0.000 0.433 209 S N 0.007 115.673 115.700 -0.056 0.000 2.383 209 S HA -0.217 4.275 4.470 0.036 0.000 0.229 209 S C 2.132 176.736 174.600 0.006 0.000 1.030 209 S CA 1.332 59.522 58.200 -0.017 0.000 1.002 209 S CB -0.065 63.135 63.200 -0.001 0.000 0.829 209 S HN 0.344 nan 8.310 nan 0.000 0.467 210 R N -0.047 120.460 120.500 0.012 0.000 2.057 210 R HA 0.041 4.403 4.340 0.036 0.000 0.229 210 R C 2.332 178.684 176.300 0.087 0.000 1.136 210 R CA 1.458 57.611 56.100 0.090 0.000 0.952 210 R CB -0.760 29.650 30.300 0.184 0.000 0.848 210 R HN 0.344 nan 8.270 nan 0.000 0.430 211 V N 2.051 121.888 119.914 -0.128 0.000 2.546 211 V HA -0.306 3.835 4.120 0.036 0.000 0.254 211 V C 1.621 177.723 176.094 0.014 0.000 1.076 211 V CA 1.890 64.065 62.300 -0.208 0.000 1.087 211 V CB -0.768 30.814 31.823 -0.403 0.000 0.674 211 V HN 0.429 nan 8.190 nan 0.000 0.470 212 N N -0.370 118.341 118.700 0.018 0.000 2.135 212 N HA -0.150 4.612 4.740 0.036 0.000 0.186 212 N C 1.934 177.486 175.510 0.071 0.000 1.027 212 N CA 1.019 54.096 53.050 0.046 0.000 0.849 212 N CB -0.138 38.365 38.487 0.028 0.000 1.002 212 N HN 0.456 nan 8.380 nan 0.000 0.425 213 K N 0.944 121.391 120.400 0.077 0.000 2.015 213 K HA -0.172 4.169 4.320 0.036 0.000 0.216 213 K C 2.078 178.739 176.600 0.101 0.000 1.052 213 K CA 1.237 57.574 56.287 0.084 0.000 0.937 213 K CB -0.007 32.548 32.500 0.092 0.000 0.719 213 K HN 0.087 nan 8.250 nan 0.000 0.446 214 R N 0.829 121.417 120.500 0.147 0.000 2.097 214 R HA -0.139 4.222 4.340 0.036 0.000 0.236 214 R C 2.310 178.679 176.300 0.115 0.000 1.135 214 R CA 1.509 57.701 56.100 0.154 0.000 0.934 214 R CB -1.084 29.378 30.300 0.270 0.000 0.846 214 R HN 0.335 nan 8.270 nan 0.000 0.431 215 I N 0.452 121.089 120.570 0.111 0.000 2.185 215 I HA -0.345 3.847 4.170 0.036 0.000 0.246 215 I C 2.153 178.326 176.117 0.093 0.000 1.088 215 I CA 1.845 63.200 61.300 0.091 0.000 1.347 215 I CB -0.554 37.499 38.000 0.088 0.000 1.041 215 I HN 0.216 nan 8.210 nan 0.000 0.415 216 T N 0.194 114.798 114.554 0.084 0.000 2.746 216 T HA -0.182 4.189 4.350 0.036 0.000 0.267 216 T C 1.702 176.445 174.700 0.071 0.000 1.039 216 T CA 1.517 63.661 62.100 0.075 0.000 1.142 216 T CB -0.234 68.671 68.868 0.062 0.000 0.866 216 T HN 0.469 nan 8.240 nan 0.000 0.444 217 E N 1.311 121.552 120.200 0.068 0.000 2.015 217 E HA -0.042 4.330 4.350 0.036 0.000 0.191 217 E C 2.610 179.247 176.600 0.062 0.000 0.991 217 E CA 1.005 57.440 56.400 0.059 0.000 0.802 217 E CB -0.291 29.442 29.700 0.054 0.000 0.759 217 E HN 0.449 nan 8.360 nan 0.000 0.447 218 A N 1.906 124.767 122.820 0.069 0.000 2.084 218 A HA -0.184 4.158 4.320 0.036 0.000 0.221 218 A C 1.695 179.341 177.584 0.104 0.000 1.161 218 A CA 1.147 53.227 52.037 0.071 0.000 0.653 218 A CB -0.452 18.582 19.000 0.057 0.000 0.802 218 A HN 0.116 nan 8.150 nan 0.000 0.457 219 N N 0.473 119.244 118.700 0.118 0.000 2.501 219 N HA -0.020 4.741 4.740 0.036 0.000 0.195 219 N C 0.282 175.843 175.510 0.086 0.000 1.213 219 N CA 0.356 53.491 53.050 0.142 0.000 0.864 219 N CB -0.096 38.470 38.487 0.131 0.000 0.999 219 N HN 0.512 nan 8.380 nan 0.000 0.454 220 N N -0.152 118.590 118.700 0.070 0.000 2.159 220 N HA 0.045 4.806 4.740 0.036 0.000 0.217 220 N C 0.331 175.867 175.510 0.044 0.000 1.223 220 N CA 0.197 53.275 53.050 0.048 0.000 0.896 220 N CB 0.723 39.233 38.487 0.040 0.000 1.064 220 N HN 0.512 nan 8.380 nan 0.000 0.518 221 E N -0.111 120.122 120.200 0.054 0.000 2.601 221 E HA 0.295 4.666 4.350 0.036 0.000 0.219 221 E C 0.077 176.711 176.600 0.057 0.000 0.964 221 E CA 0.073 56.501 56.400 0.045 0.000 1.050 221 E CB 1.302 31.024 29.700 0.038 0.000 1.068 221 E HN 0.103 nan 8.360 nan 0.000 0.496 222 I N 2.084 122.705 120.570 0.085 0.000 2.433 222 I HA 0.290 4.482 4.170 0.036 0.000 0.292 222 I C -0.463 175.710 176.117 0.094 0.000 1.001 222 I CA -0.878 60.492 61.300 0.117 0.000 1.119 222 I CB 2.053 40.181 38.000 0.212 0.000 1.289 222 I HN -0.059 nan 8.210 nan 0.000 0.438 223 E N 5.704 125.944 120.200 0.067 0.000 2.175 223 E HA 0.480 4.851 4.350 0.036 0.000 0.278 223 E C -0.613 175.985 176.600 -0.003 0.000 0.969 223 E CA -0.639 55.772 56.400 0.018 0.000 0.796 223 E CB 1.944 31.657 29.700 0.022 0.000 1.104 223 E HN 0.390 nan 8.360 nan 0.000 0.395 224 L N 0.000 121.154 121.223 -0.114 0.000 2.949 224 L HA 0.000 4.362 4.340 0.036 0.000 0.249 224 L CA 0.000 54.722 54.840 -0.197 0.000 0.813 224 L CB 0.000 41.858 42.059 -0.335 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502