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 1h2c_1_A DATA FIRST_RESID 69 DATA SEQUENCE VSSAFILEAM VNVISGPKVL MKQIPIWLPL GVADQKTYSF DSTTAAIMLA DATA SEQUENCE SYTITHFGKA TNPLVRVNRL GPGIPDHPLR LLRIGNQAFL QEFVLPPVQL DATA SEQUENCE PQYFTFDLTA LKLITQPLPA ATWTD 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 69 V HA 0.000 nan 4.120 nan 0.000 0.244 69 V C 0.000 176.218 176.094 0.207 0.000 1.182 69 V CA 0.000 62.365 62.300 0.108 0.000 1.235 69 V CB 0.000 31.894 31.823 0.119 0.000 1.184 70 S N 3.951 119.759 115.700 0.181 0.000 2.565 70 S HA 0.897 5.365 4.470 -0.003 0.000 0.290 70 S C -0.317 174.403 174.600 0.200 0.000 1.150 70 S CA -0.063 58.286 58.200 0.247 0.000 1.058 70 S CB 1.606 64.900 63.200 0.157 0.000 1.032 70 S HN 1.063 nan 8.310 nan 0.000 0.510 71 S N 1.845 117.677 115.700 0.220 0.000 2.548 71 S HA 0.786 5.255 4.470 -0.003 0.000 0.286 71 S C -0.599 174.013 174.600 0.020 0.000 1.098 71 S CA -0.653 57.511 58.200 -0.059 0.000 0.930 71 S CB 1.690 64.586 63.200 -0.505 0.000 1.070 71 S HN 1.020 nan 8.310 nan 0.000 0.480 72 A N 1.651 124.417 122.820 -0.091 0.000 2.304 72 A HA 0.813 5.131 4.320 -0.003 0.000 0.301 72 A C -1.205 176.282 177.584 -0.162 0.000 1.132 72 A CA -0.245 51.802 52.037 0.017 0.000 0.819 72 A CB 0.011 19.017 19.000 0.011 0.000 1.094 72 A HN 0.595 nan 8.150 nan 0.000 0.492 73 F N 0.882 120.807 119.950 -0.042 0.000 2.507 73 F HA 0.604 5.130 4.527 -0.002 0.000 0.325 73 F C -0.065 175.675 175.800 -0.100 0.000 1.116 73 F CA -0.343 57.618 58.000 -0.065 0.000 0.930 73 F CB 1.941 40.922 39.000 -0.030 0.000 1.146 73 F HN 0.317 nan 8.300 nan 0.000 0.447 74 I N 4.557 125.120 120.570 -0.011 0.000 2.466 74 I HA 0.348 4.516 4.170 -0.003 0.000 0.289 74 I C -1.423 174.610 176.117 -0.141 0.000 1.026 74 I CA -0.983 60.219 61.300 -0.163 0.000 1.078 74 I CB 2.187 40.056 38.000 -0.219 0.000 1.249 74 I HN 0.317 nan 8.210 nan 0.000 0.429 75 L N 6.961 128.061 121.223 -0.205 0.000 2.287 75 L HA 0.485 4.823 4.340 -0.003 0.000 0.287 75 L C -0.385 176.364 176.870 -0.203 0.000 1.022 75 L CA 0.200 54.933 54.840 -0.179 0.000 0.814 75 L CB 0.947 42.873 42.059 -0.221 0.000 1.217 75 L HN 0.517 nan 8.230 nan 0.000 0.420 76 E N 3.781 123.910 120.200 -0.118 0.000 2.214 76 E HA 0.844 5.192 4.350 -0.003 0.000 0.274 76 E C -0.957 175.597 176.600 -0.076 0.000 0.977 76 E CA -0.778 55.581 56.400 -0.068 0.000 0.827 76 E CB 1.906 31.609 29.700 0.005 0.000 1.130 76 E HN 0.798 nan 8.360 nan 0.000 0.394 77 A N 1.996 124.778 122.820 -0.063 0.000 2.536 77 A HA 0.588 4.906 4.320 -0.003 0.000 0.293 77 A C -1.643 175.917 177.584 -0.039 0.000 1.119 77 A CA -0.826 51.178 52.037 -0.055 0.000 0.654 77 A CB 1.301 20.254 19.000 -0.078 0.000 1.291 77 A HN 0.424 nan 8.150 nan 0.000 0.439 78 M N 1.558 121.139 119.600 -0.032 0.000 2.205 78 M HA 0.397 4.876 4.480 -0.003 0.000 0.344 78 M C -0.519 175.758 176.300 -0.037 0.000 1.085 78 M CA -0.743 54.533 55.300 -0.040 0.000 1.001 78 M CB 0.851 33.426 32.600 -0.041 0.000 1.626 78 M HN 0.384 nan 8.290 nan 0.000 0.442 79 V N 4.429 124.309 119.914 -0.057 0.000 2.455 79 V HA 0.164 4.282 4.120 -0.003 0.000 0.273 79 V C 0.711 176.708 176.094 -0.162 0.000 1.045 79 V CA -0.459 61.803 62.300 -0.064 0.000 0.976 79 V CB 0.120 31.901 31.823 -0.071 0.000 0.993 79 V HN 0.693 nan 8.190 nan 0.000 0.475 80 N N 4.081 122.688 118.700 -0.155 0.000 2.521 80 N HA 0.190 4.928 4.740 -0.003 0.000 0.236 80 N C -0.593 174.563 175.510 -0.589 0.000 1.067 80 N CA -0.295 52.611 53.050 -0.241 0.000 0.939 80 N CB 1.583 40.010 38.487 -0.100 0.000 1.201 80 N HN 0.421 nan 8.380 nan 0.000 0.511 81 V N 5.014 124.476 119.914 -0.754 0.000 2.387 81 V HA 0.156 4.274 4.120 -0.003 0.000 0.260 81 V C 0.804 176.497 176.094 -0.669 0.000 1.054 81 V CA -0.382 61.166 62.300 -1.253 0.000 0.967 81 V CB -0.384 30.957 31.823 -0.803 0.000 1.036 81 V HN 0.445 nan 8.190 nan 0.000 0.481 82 I N 2.575 122.825 120.570 -0.534 0.000 2.488 82 I HA 0.517 4.685 4.170 -0.003 0.000 0.299 82 I C 1.169 177.310 176.117 0.041 0.000 0.984 82 I CA -0.257 60.984 61.300 -0.099 0.000 1.250 82 I CB 2.025 40.054 38.000 0.047 0.000 1.389 82 I HN 0.508 nan 8.210 nan 0.000 0.488 83 S N 2.776 118.495 115.700 0.031 0.000 2.501 83 S HA 0.487 4.955 4.470 -0.003 0.000 0.220 83 S C 0.768 175.424 174.600 0.093 0.000 0.997 83 S CA 0.215 58.453 58.200 0.064 0.000 0.919 83 S CB -0.192 63.025 63.200 0.028 0.000 0.778 83 S HN 1.230 nan 8.310 nan 0.000 0.523 84 G N 0.533 109.389 108.800 0.092 0.000 2.349 84 G HA2 0.480 4.438 3.960 -0.003 0.000 0.294 84 G HA3 0.480 4.438 3.960 -0.003 0.000 0.294 84 G C -3.562 171.386 174.900 0.079 0.000 1.380 84 G CA -1.143 44.010 45.100 0.089 0.000 0.811 84 G HN -0.025 nan 8.290 nan 0.000 0.519 85 P HA 0.183 nan 4.420 nan 0.000 0.260 85 P C -0.036 177.291 177.300 0.045 0.000 1.172 85 P CA 0.618 63.753 63.100 0.059 0.000 0.760 85 P CB 0.280 32.008 31.700 0.047 0.000 0.773 86 K N -0.744 119.683 120.400 0.045 0.000 3.274 86 K HA -0.137 4.181 4.320 -0.003 0.000 0.300 86 K C -0.632 175.980 176.600 0.019 0.000 1.230 86 K CA 0.384 56.688 56.287 0.030 0.000 0.884 86 K CB -2.158 30.356 32.500 0.024 0.000 1.242 86 K HN 0.225 nan 8.250 nan 0.000 0.467 87 V N 1.841 121.767 119.914 0.020 0.000 2.357 87 V HA 0.236 4.355 4.120 -0.003 0.000 0.281 87 V C -0.285 175.801 176.094 -0.014 0.000 1.015 87 V CA -0.853 61.450 62.300 0.005 0.000 0.827 87 V CB 1.289 33.118 31.823 0.010 0.000 1.018 87 V HN 0.203 nan 8.190 nan 0.000 0.432 88 L N 5.208 126.412 121.223 -0.031 0.000 2.410 88 L HA 0.331 4.670 4.340 -0.003 0.000 0.273 88 L C 1.044 177.870 176.870 -0.073 0.000 1.152 88 L CA 0.743 55.542 54.840 -0.068 0.000 0.855 88 L CB 1.062 43.082 42.059 -0.065 0.000 1.129 88 L HN 0.800 nan 8.230 nan 0.000 0.463 89 M N 4.550 124.085 119.600 -0.108 0.000 2.556 89 M HA 0.212 4.690 4.480 -0.003 0.000 0.264 89 M C -0.254 175.982 176.300 -0.107 0.000 1.163 89 M CA 0.662 55.905 55.300 -0.095 0.000 1.186 89 M CB 0.246 32.787 32.600 -0.097 0.000 1.321 89 M HN 0.634 nan 8.290 nan 0.000 0.485 90 K N -0.049 120.260 120.400 -0.152 0.000 2.625 90 K HA 0.369 4.688 4.320 -0.003 0.000 0.284 90 K C -1.775 174.719 176.600 -0.176 0.000 0.984 90 K CA -0.898 55.306 56.287 -0.139 0.000 0.865 90 K CB 1.224 33.648 32.500 -0.126 0.000 1.468 90 K HN 0.182 nan 8.250 nan 0.000 0.407 91 Q N 1.641 121.360 119.800 -0.135 0.000 2.309 91 Q HA 0.582 4.921 4.340 -0.003 0.000 0.264 91 Q C -0.646 175.283 176.000 -0.119 0.000 1.008 91 Q CA -1.055 54.667 55.803 -0.136 0.000 0.853 91 Q CB 2.228 30.909 28.738 -0.095 0.000 1.314 91 Q HN 0.641 nan 8.270 nan 0.000 0.448 92 I N -0.949 119.546 120.570 -0.124 0.000 2.545 92 I HA 0.632 4.800 4.170 -0.003 0.000 0.292 92 I C -2.695 173.378 176.117 -0.072 0.000 1.040 92 I CA -2.911 58.331 61.300 -0.096 0.000 1.068 92 I CB 2.218 40.154 38.000 -0.108 0.000 1.251 92 I HN 0.341 nan 8.210 nan 0.000 0.424 93 P HA 0.333 nan 4.420 nan 0.000 0.275 93 P C -0.920 176.363 177.300 -0.027 0.000 1.227 93 P CA 0.027 63.103 63.100 -0.038 0.000 0.781 93 P CB 2.139 33.819 31.700 -0.034 0.000 0.906 94 I N 2.508 123.067 120.570 -0.018 0.000 2.785 94 I HA 0.562 4.731 4.170 -0.003 0.000 0.302 94 I C -1.608 174.526 176.117 0.029 0.000 1.069 94 I CA -1.244 60.050 61.300 -0.010 0.000 1.045 94 I CB 2.202 40.176 38.000 -0.042 0.000 1.236 94 I HN 0.351 nan 8.210 nan 0.000 0.429 95 W N 8.510 129.684 121.300 -0.209 0.000 2.424 95 W HA 0.604 5.263 4.660 -0.002 0.000 0.318 95 W C -1.976 174.341 176.519 -0.335 0.000 1.016 95 W CA -0.627 56.578 57.345 -0.235 0.000 1.268 95 W CB 1.142 30.463 29.460 -0.232 0.000 1.297 95 W HN 0.194 nan 8.180 nan 0.000 0.428 96 L N 9.898 130.725 121.223 -0.660 0.000 2.356 96 L HA 0.375 4.714 4.340 -0.003 0.000 0.264 96 L C -1.917 174.542 176.870 -0.686 0.000 1.029 96 L CA -2.017 52.366 54.840 -0.761 0.000 0.897 96 L CB 1.082 42.835 42.059 -0.510 0.000 1.256 96 L HN 0.200 nan 8.230 nan 0.000 0.444 97 P HA 0.096 nan 4.420 nan 0.000 0.271 97 P C 0.397 177.690 177.300 -0.011 0.000 1.226 97 P CA -0.053 62.753 63.100 -0.489 0.000 0.765 97 P CB 1.519 32.907 31.700 -0.520 0.000 0.835 98 L N 1.828 123.063 121.223 0.020 0.000 2.408 98 L HA 0.340 4.678 4.340 -0.003 0.000 0.215 98 L C 1.373 178.310 176.870 0.112 0.000 1.081 98 L CA 0.740 55.642 54.840 0.104 0.000 0.840 98 L CB -0.343 41.764 42.059 0.080 0.000 1.002 98 L HN 0.661 nan 8.230 nan 0.000 0.468 99 G N 0.146 109.024 108.800 0.129 0.000 2.331 99 G HA2 0.044 4.002 3.960 -0.003 0.000 0.402 99 G HA3 0.044 4.002 3.960 -0.003 0.000 0.402 99 G C -1.177 173.838 174.900 0.192 0.000 1.275 99 G CA -0.393 44.788 45.100 0.133 0.000 1.003 99 G HN 0.029 nan 8.290 nan 0.000 0.500 100 V N -2.388 117.629 119.914 0.172 0.000 2.732 100 V HA 1.039 5.157 4.120 -0.003 0.000 0.310 100 V C 0.404 176.630 176.094 0.219 0.000 1.053 100 V CA 0.164 62.594 62.300 0.216 0.000 0.957 100 V CB 1.129 33.042 31.823 0.151 0.000 1.018 100 V HN 2.746 nan 8.190 nan 0.000 0.452 101 A N 2.845 125.861 122.820 0.326 0.000 2.589 101 A HA 0.825 5.143 4.320 -0.003 0.000 0.296 101 A C -1.080 176.768 177.584 0.441 0.000 1.062 101 A CA -0.232 51.978 52.037 0.288 0.000 0.686 101 A CB 1.805 20.913 19.000 0.180 0.000 1.282 101 A HN 1.216 nan 8.150 nan 0.000 0.404 102 D N -0.205 120.331 120.400 0.227 0.000 2.627 102 D HA 0.453 5.092 4.640 -0.003 0.000 0.259 102 D C 0.090 176.264 176.300 -0.210 0.000 1.164 102 D CA -0.367 53.693 54.000 0.101 0.000 1.087 102 D CB 0.475 41.294 40.800 0.032 0.000 1.217 102 D HN 0.362 nan 8.370 nan 0.000 0.630 103 Q N -1.160 118.393 119.800 -0.413 0.000 2.175 103 Q HA 0.207 4.545 4.340 -0.003 0.000 0.225 103 Q C 0.685 176.547 176.000 -0.231 0.000 0.837 103 Q CA -0.186 55.357 55.803 -0.433 0.000 1.032 103 Q CB 0.577 28.953 28.738 -0.604 0.000 1.137 103 Q HN 0.337 nan 8.270 nan 0.000 0.483 104 K N -0.176 120.124 120.400 -0.167 0.000 2.217 104 K HA -0.024 4.294 4.320 -0.003 0.000 0.202 104 K C 1.345 177.847 176.600 -0.163 0.000 1.051 104 K CA 1.254 57.461 56.287 -0.135 0.000 0.952 104 K CB 0.423 32.866 32.500 -0.095 0.000 0.736 104 K HN 0.084 nan 8.250 nan 0.000 0.453 105 T N -1.148 113.288 114.554 -0.196 0.000 3.085 105 T HA 0.110 4.459 4.350 -0.003 0.000 0.241 105 T C -0.339 174.042 174.700 -0.531 0.000 0.988 105 T CA 0.408 62.303 62.100 -0.342 0.000 1.117 105 T CB 0.151 68.842 68.868 -0.295 0.000 0.978 105 T HN -0.067 nan 8.240 nan 0.000 0.454 106 Y N 1.934 122.144 120.300 -0.149 0.000 2.425 106 Y HA 0.530 5.078 4.550 -0.004 0.000 0.344 106 Y C 0.488 176.326 175.900 -0.104 0.000 0.969 106 Y CA -1.611 56.434 58.100 -0.092 0.000 1.052 106 Y CB 1.369 39.795 38.460 -0.057 0.000 1.215 106 Y HN 0.067 nan 8.280 nan 0.000 0.451 107 S N 1.313 117.068 115.700 0.092 0.000 2.584 107 S HA 0.113 4.581 4.470 -0.003 0.000 0.270 107 S C 0.727 175.419 174.600 0.154 0.000 1.346 107 S CA -0.401 57.809 58.200 0.017 0.000 1.018 107 S CB 0.360 63.589 63.200 0.048 0.000 0.899 107 S HN 0.509 nan 8.310 nan 0.000 0.542 108 F N 1.105 121.143 119.950 0.148 0.000 2.161 108 F HA -0.040 4.485 4.527 -0.003 0.000 0.300 108 F C 2.167 178.075 175.800 0.179 0.000 1.089 108 F CA 1.076 59.201 58.000 0.208 0.000 1.282 108 F CB -1.085 38.041 39.000 0.210 0.000 1.010 108 F HN 0.562 nan 8.300 nan 0.000 0.485 109 D N -0.798 119.789 120.400 0.311 0.000 2.117 109 D HA -0.165 4.473 4.640 -0.003 0.000 0.197 109 D C 2.487 178.893 176.300 0.176 0.000 0.987 109 D CA 1.582 55.705 54.000 0.206 0.000 0.829 109 D CB -0.613 40.274 40.800 0.144 0.000 0.961 109 D HN 0.229 nan 8.370 nan 0.000 0.460 110 S N -0.335 115.473 115.700 0.180 0.000 2.368 110 S HA -0.147 4.321 4.470 -0.003 0.000 0.225 110 S C 2.018 176.698 174.600 0.134 0.000 1.030 110 S CA 1.867 60.161 58.200 0.156 0.000 0.999 110 S CB -0.344 62.981 63.200 0.209 0.000 0.844 110 S HN 0.161 nan 8.310 nan 0.000 0.459 111 T N 1.337 116.010 114.554 0.199 0.000 2.708 111 T HA -0.068 4.280 4.350 -0.003 0.000 0.266 111 T C 1.932 176.680 174.700 0.079 0.000 1.037 111 T CA 1.902 64.085 62.100 0.138 0.000 1.146 111 T CB -0.949 68.025 68.868 0.177 0.000 0.865 111 T HN 0.515 nan 8.240 nan 0.000 0.435 112 T N 1.969 116.634 114.554 0.184 0.000 2.684 112 T HA -0.082 4.266 4.350 -0.003 0.000 0.267 112 T C 2.351 177.111 174.700 0.100 0.000 1.036 112 T CA 1.290 63.494 62.100 0.173 0.000 1.148 112 T CB -0.558 68.422 68.868 0.187 0.000 0.863 112 T HN 0.432 nan 8.240 nan 0.000 0.436 113 A N 1.331 124.202 122.820 0.085 0.000 1.902 113 A HA 0.144 4.462 4.320 -0.003 0.000 0.217 113 A C 2.631 180.232 177.584 0.027 0.000 1.181 113 A CA 1.868 53.939 52.037 0.055 0.000 0.623 113 A CB -1.078 17.954 19.000 0.053 0.000 0.818 113 A HN 0.514 nan 8.150 nan 0.000 0.443 114 A N -0.288 122.528 122.820 -0.007 0.000 1.933 114 A HA -0.041 4.278 4.320 -0.003 0.000 0.218 114 A C 2.106 179.677 177.584 -0.023 0.000 1.175 114 A CA 1.481 53.480 52.037 -0.064 0.000 0.628 114 A CB -0.535 18.356 19.000 -0.181 0.000 0.814 114 A HN 0.509 nan 8.150 nan 0.000 0.444 115 I N -0.946 119.632 120.570 0.014 0.000 2.233 115 I HA -0.207 3.961 4.170 -0.003 0.000 0.243 115 I C 2.424 178.647 176.117 0.176 0.000 1.093 115 I CA 1.051 62.415 61.300 0.107 0.000 1.380 115 I CB -0.232 37.805 38.000 0.061 0.000 1.067 115 I HN 0.231 nan 8.210 nan 0.000 0.413 116 M N -0.112 119.553 119.600 0.108 0.000 2.419 116 M HA -0.013 4.465 4.480 -0.003 0.000 0.264 116 M C 2.183 178.541 176.300 0.097 0.000 1.082 116 M CA 1.419 56.782 55.300 0.104 0.000 1.119 116 M CB -0.680 31.962 32.600 0.071 0.000 1.398 116 M HN 0.249 nan 8.290 nan 0.000 0.453 117 L N -0.552 120.710 121.223 0.066 0.000 2.446 117 L HA 0.151 4.489 4.340 -0.003 0.000 0.219 117 L C 1.269 178.143 176.870 0.007 0.000 1.116 117 L CA -0.394 54.466 54.840 0.033 0.000 0.844 117 L CB -0.393 41.673 42.059 0.013 0.000 0.970 117 L HN 0.086 nan 8.230 nan 0.000 0.457 118 A N -0.433 122.384 122.820 -0.005 0.000 2.287 118 A HA 0.528 4.847 4.320 -0.003 0.000 0.273 118 A C 0.187 177.648 177.584 -0.205 0.000 1.091 118 A CA -0.178 51.755 52.037 -0.173 0.000 0.817 118 A CB 0.533 19.310 19.000 -0.371 0.000 1.069 118 A HN 0.108 nan 8.150 nan 0.000 0.492 119 S N -0.799 114.702 115.700 -0.332 0.000 2.593 119 S HA 0.691 5.159 4.470 -0.003 0.000 0.297 119 S C -1.432 172.896 174.600 -0.453 0.000 1.112 119 S CA -0.058 58.020 58.200 -0.202 0.000 1.043 119 S CB 0.665 63.812 63.200 -0.088 0.000 1.054 119 S HN 0.465 nan 8.310 nan 0.000 0.516 120 Y N 0.385 120.704 120.300 0.031 0.000 2.492 120 Y HA 0.529 5.077 4.550 -0.003 0.000 0.346 120 Y C 0.581 176.523 175.900 0.070 0.000 0.997 120 Y CA -0.898 57.229 58.100 0.046 0.000 1.025 120 Y CB 1.901 40.390 38.460 0.049 0.000 1.263 120 Y HN 0.692 nan 8.280 nan 0.000 0.454 121 T N 0.402 115.089 114.554 0.223 0.000 2.930 121 T HA 0.808 5.157 4.350 -0.003 0.000 0.290 121 T C -1.106 173.734 174.700 0.233 0.000 1.052 121 T CA -0.803 61.419 62.100 0.204 0.000 1.017 121 T CB 2.300 71.254 68.868 0.144 0.000 1.137 121 T HN 0.659 nan 8.240 nan 0.000 0.511 122 I N 0.604 121.329 120.570 0.258 0.000 2.582 122 I HA 0.638 4.807 4.170 -0.003 0.000 0.292 122 I C -1.020 175.285 176.117 0.313 0.000 1.066 122 I CA -0.301 61.178 61.300 0.298 0.000 1.053 122 I CB 2.184 40.378 38.000 0.324 0.000 1.241 122 I HN 0.903 nan 8.210 nan 0.000 0.421 123 T N 4.736 119.424 114.554 0.224 0.000 2.903 123 T HA 0.394 4.742 4.350 -0.003 0.000 0.299 123 T C -1.323 173.339 174.700 -0.065 0.000 1.093 123 T CA -0.329 61.778 62.100 0.011 0.000 1.002 123 T CB 1.023 69.903 68.868 0.020 0.000 1.127 123 T HN 0.682 nan 8.240 nan 0.000 0.488 124 H N 2.359 121.027 119.070 -0.671 0.000 2.487 124 H HA 0.612 5.166 4.556 -0.003 0.000 0.333 124 H C -0.571 174.738 175.328 -0.032 0.000 1.114 124 H CA -0.589 55.127 56.048 -0.553 0.000 1.310 124 H CB 0.629 29.738 29.762 -1.088 0.000 1.462 124 H HN 0.528 nan 8.280 nan 0.000 0.516 125 F N 0.984 120.853 119.950 -0.135 0.000 2.831 125 F HA 0.600 5.125 4.527 -0.002 0.000 0.318 125 F C -0.147 175.567 175.800 -0.143 0.000 1.174 125 F CA 0.012 57.943 58.000 -0.116 0.000 0.918 125 F CB 0.549 39.520 39.000 -0.050 0.000 1.364 125 F HN 0.851 nan 8.300 nan 0.000 0.475 126 G N 1.556 110.341 108.800 -0.024 0.000 2.728 126 G HA2 0.064 4.023 3.960 -0.003 0.000 0.294 126 G HA3 0.064 4.023 3.960 -0.003 0.000 0.294 126 G C -1.505 173.313 174.900 -0.137 0.000 1.342 126 G CA -0.714 44.302 45.100 -0.141 0.000 0.866 126 G HN 0.827 nan 8.290 nan 0.000 0.534 127 K N 0.180 120.513 120.400 -0.113 0.000 2.237 127 K HA 0.655 4.973 4.320 -0.003 0.000 0.270 127 K C 1.548 178.073 176.600 -0.124 0.000 1.015 127 K CA 0.547 56.780 56.287 -0.090 0.000 0.949 127 K CB 1.010 33.478 32.500 -0.053 0.000 0.976 127 K HN 1.211 nan 8.250 nan 0.000 0.472 128 A N 1.311 124.067 122.820 -0.106 0.000 2.125 128 A HA -0.147 4.171 4.320 -0.003 0.000 0.219 128 A C 1.715 179.263 177.584 -0.060 0.000 1.156 128 A CA 2.043 54.019 52.037 -0.101 0.000 0.671 128 A CB -0.942 18.010 19.000 -0.080 0.000 0.794 128 A HN 0.844 nan 8.150 nan 0.000 0.459 129 T N -3.927 110.598 114.554 -0.048 0.000 3.081 129 T HA 0.097 4.445 4.350 -0.003 0.000 0.255 129 T C 0.565 175.249 174.700 -0.027 0.000 1.113 129 T CA 0.909 62.992 62.100 -0.028 0.000 1.082 129 T CB -0.211 68.644 68.868 -0.021 0.000 0.939 129 T HN 0.386 nan 8.240 nan 0.000 0.506 130 N N 1.419 120.090 118.700 -0.049 0.000 2.679 130 N HA 0.334 5.072 4.740 -0.003 0.000 0.240 130 N C -3.354 172.097 175.510 -0.098 0.000 1.537 130 N CA -1.204 51.816 53.050 -0.049 0.000 0.793 130 N CB 0.991 39.451 38.487 -0.044 0.000 1.391 130 N HN 0.057 nan 8.380 nan 0.000 0.524 131 P HA 0.162 nan 4.420 nan 0.000 0.268 131 P C -0.699 176.502 177.300 -0.164 0.000 1.205 131 P CA 0.038 63.030 63.100 -0.180 0.000 0.771 131 P CB 0.875 32.542 31.700 -0.056 0.000 0.858 132 L N 2.446 123.433 121.223 -0.394 0.000 2.303 132 L HA 0.705 5.044 4.340 -0.003 0.000 0.266 132 L C -0.057 176.681 176.870 -0.221 0.000 1.011 132 L CA -0.933 53.640 54.840 -0.444 0.000 0.818 132 L CB 1.891 43.299 42.059 -1.084 0.000 1.326 132 L HN 0.173 nan 8.230 nan 0.000 0.435 133 V N -1.020 118.945 119.914 0.084 0.000 2.735 133 V HA 0.693 4.811 4.120 -0.003 0.000 0.310 133 V C -0.759 175.643 176.094 0.514 0.000 1.061 133 V CA -0.828 61.673 62.300 0.335 0.000 0.913 133 V CB 1.744 33.791 31.823 0.373 0.000 1.005 133 V HN 0.774 nan 8.190 nan 0.000 0.428 134 R N 2.493 123.305 120.500 0.520 0.000 2.437 134 R HA 0.767 5.106 4.340 -0.003 0.000 0.310 134 R C -1.614 174.873 176.300 0.311 0.000 0.955 134 R CA -0.552 55.786 56.100 0.396 0.000 0.851 134 R CB 2.094 32.518 30.300 0.207 0.000 1.161 134 R HN 0.755 nan 8.270 nan 0.000 0.446 135 V N 4.695 124.807 119.914 0.329 0.000 2.383 135 V HA 0.238 4.357 4.120 -0.003 0.000 0.275 135 V C -0.189 176.046 176.094 0.234 0.000 1.036 135 V CA -0.525 61.957 62.300 0.303 0.000 0.889 135 V CB 1.281 33.318 31.823 0.356 0.000 0.985 135 V HN 0.829 nan 8.190 nan 0.000 0.459 136 N N 4.071 122.890 118.700 0.199 0.000 2.424 136 N HA 0.417 5.156 4.740 -0.003 0.000 0.271 136 N C -0.346 175.222 175.510 0.097 0.000 0.985 136 N CA -0.721 52.399 53.050 0.116 0.000 0.921 136 N CB 1.554 40.078 38.487 0.060 0.000 1.149 136 N HN 0.557 nan 8.380 nan 0.000 0.492 137 R N 3.291 123.809 120.500 0.030 0.000 2.216 137 R HA 0.211 4.549 4.340 -0.003 0.000 0.332 137 R C -0.612 175.556 176.300 -0.221 0.000 1.056 137 R CA -0.701 55.267 56.100 -0.220 0.000 0.901 137 R CB 0.391 30.607 30.300 -0.139 0.000 1.039 137 R HN 0.443 nan 8.270 nan 0.000 0.456 138 L N 4.908 125.961 121.223 -0.284 0.000 2.513 138 L HA 0.253 4.592 4.340 -0.003 0.000 0.272 138 L C 0.445 177.220 176.870 -0.158 0.000 1.187 138 L CA 2.035 56.771 54.840 -0.173 0.000 0.895 138 L CB 0.661 42.627 42.059 -0.155 0.000 1.147 138 L HN 0.943 nan 8.230 nan 0.000 0.483 139 G N 4.319 113.057 108.800 -0.104 0.000 2.384 139 G HA2 0.031 3.989 3.960 -0.003 0.000 0.668 139 G HA3 0.031 3.989 3.960 -0.003 0.000 0.668 139 G C -2.946 171.912 174.900 -0.071 0.000 1.280 139 G CA -0.484 44.564 45.100 -0.086 0.000 0.992 139 G HN 0.728 nan 8.290 nan 0.000 0.512 140 P HA 0.556 nan 4.420 nan 0.000 0.278 140 P C 0.751 178.020 177.300 -0.052 0.000 1.266 140 P CA 0.406 63.478 63.100 -0.046 0.000 0.807 140 P CB 0.667 32.347 31.700 -0.033 0.000 1.094 141 G N 0.089 108.866 108.800 -0.038 0.000 2.569 141 G HA2 0.408 4.366 3.960 -0.003 0.000 0.249 141 G HA3 0.408 4.366 3.960 -0.003 0.000 0.249 141 G C -0.247 174.633 174.900 -0.033 0.000 1.216 141 G CA -0.712 44.366 45.100 -0.037 0.000 0.845 141 G HN 0.450 nan 8.290 nan 0.000 0.568 142 I N 2.465 123.008 120.570 -0.046 0.000 2.330 142 I HA 0.195 4.364 4.170 -0.003 0.000 0.286 142 I C -2.050 174.105 176.117 0.063 0.000 1.025 142 I CA -1.896 59.382 61.300 -0.036 0.000 1.197 142 I CB 2.056 39.945 38.000 -0.186 0.000 1.358 142 I HN 0.211 nan 8.210 nan 0.000 0.467 143 P HA -0.044 nan 4.420 nan 0.000 0.260 143 P C -0.242 177.195 177.300 0.229 0.000 1.172 143 P CA 0.488 63.671 63.100 0.138 0.000 0.760 143 P CB 0.235 32.006 31.700 0.119 0.000 0.773 144 D N -1.042 119.453 120.400 0.158 0.000 3.059 144 D HA -0.216 4.422 4.640 -0.003 0.000 0.220 144 D C 0.303 176.743 176.300 0.235 0.000 1.169 144 D CA 1.029 55.121 54.000 0.154 0.000 0.902 144 D CB -1.599 39.258 40.800 0.095 0.000 1.116 144 D HN 0.616 nan 8.370 nan 0.000 0.417 145 H N 0.930 120.097 119.070 0.163 0.000 2.764 145 H HA 0.060 4.614 4.556 -0.003 0.000 0.341 145 H C -1.200 174.157 175.328 0.048 0.000 1.072 145 H CA -0.654 55.446 56.048 0.087 0.000 1.444 145 H CB 1.394 31.046 29.762 -0.184 0.000 1.458 145 H HN -0.063 nan 8.280 nan 0.000 0.572 146 P HA -0.079 nan 4.420 nan 0.000 0.222 146 P C 0.305 177.666 177.300 0.102 0.000 1.147 146 P CA 0.867 63.952 63.100 -0.024 0.000 0.790 146 P CB 0.530 32.175 31.700 -0.091 0.000 0.780 147 L N 0.331 121.735 121.223 0.301 0.000 2.265 147 L HA 0.339 4.678 4.340 -0.003 0.000 0.288 147 L C 2.246 179.170 176.870 0.090 0.000 1.058 147 L CA -0.632 54.296 54.840 0.148 0.000 0.809 147 L CB 1.253 43.339 42.059 0.045 0.000 1.179 147 L HN -0.179 nan 8.230 nan 0.000 0.429 148 R N 2.145 122.673 120.500 0.046 0.000 2.103 148 R HA -0.209 4.129 4.340 -0.003 0.000 0.242 148 R C 2.001 178.301 176.300 -0.000 0.000 1.142 148 R CA 1.658 57.767 56.100 0.016 0.000 0.960 148 R CB -0.081 30.213 30.300 -0.011 0.000 0.858 148 R HN 0.623 nan 8.270 nan 0.000 0.439 149 L N 0.589 121.816 121.223 0.007 0.000 2.127 149 L HA -0.144 4.194 4.340 -0.003 0.000 0.211 149 L C 1.682 178.544 176.870 -0.012 0.000 1.089 149 L CA 1.627 56.485 54.840 0.030 0.000 0.757 149 L CB -0.267 41.846 42.059 0.089 0.000 0.899 149 L HN 0.210 nan 8.230 nan 0.000 0.434 150 L N -1.126 120.038 121.223 -0.097 0.000 2.202 150 L HA 0.030 4.368 4.340 -0.003 0.000 0.205 150 L C 2.650 179.438 176.870 -0.136 0.000 1.083 150 L CA 1.366 56.077 54.840 -0.216 0.000 0.790 150 L CB -0.886 40.812 42.059 -0.603 0.000 0.942 150 L HN 0.227 nan 8.230 nan 0.000 0.452 151 R N -0.196 120.278 120.500 -0.044 0.000 2.066 151 R HA -0.082 4.256 4.340 -0.003 0.000 0.232 151 R C 1.791 178.088 176.300 -0.004 0.000 1.131 151 R CA 1.343 57.453 56.100 0.016 0.000 0.955 151 R CB 0.067 30.406 30.300 0.065 0.000 0.851 151 R HN 0.166 nan 8.270 nan 0.000 0.432 152 I N -0.711 119.852 120.570 -0.011 0.000 3.427 152 I HA 0.175 4.344 4.170 -0.003 0.000 0.288 152 I C 1.456 177.558 176.117 -0.024 0.000 1.249 152 I CA 1.189 62.479 61.300 -0.017 0.000 1.421 152 I CB -0.242 37.747 38.000 -0.019 0.000 1.086 152 I HN 0.573 nan 8.210 nan 0.000 0.448 153 G N 2.627 111.411 108.800 -0.027 0.000 2.176 153 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.253 153 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.253 153 G C 0.115 175.016 174.900 0.002 0.000 0.979 153 G CA 0.590 45.673 45.100 -0.028 0.000 0.641 153 G HN 0.637 nan 8.290 nan 0.000 0.530 154 N N -1.589 117.117 118.700 0.010 0.000 2.823 154 N HA 0.603 5.341 4.740 -0.003 0.000 0.251 154 N C -1.172 174.346 175.510 0.013 0.000 1.392 154 N CA -0.559 52.511 53.050 0.035 0.000 0.864 154 N CB 1.346 39.838 38.487 0.008 0.000 1.481 154 N HN 0.397 nan 8.380 nan 0.000 0.508 155 Q N 0.306 120.121 119.800 0.025 0.000 2.327 155 Q HA 0.674 5.012 4.340 -0.003 0.000 0.265 155 Q C -1.978 173.921 176.000 -0.169 0.000 0.993 155 Q CA -0.853 54.878 55.803 -0.120 0.000 0.885 155 Q CB 2.023 30.675 28.738 -0.142 0.000 1.379 155 Q HN 0.942 nan 8.270 nan 0.000 0.408 156 A N 3.174 125.838 122.820 -0.261 0.000 2.312 156 A HA 0.913 5.231 4.320 -0.003 0.000 0.328 156 A C -1.371 175.985 177.584 -0.380 0.000 1.158 156 A CA -0.249 51.756 52.037 -0.053 0.000 0.821 156 A CB 0.510 19.632 19.000 0.203 0.000 1.170 156 A HN 0.589 nan 8.150 nan 0.000 0.490 157 F N -0.145 119.911 119.950 0.175 0.000 2.631 157 F HA 0.436 4.962 4.527 -0.001 0.000 0.308 157 F C -0.172 175.688 175.800 0.100 0.000 1.097 157 F CA -0.676 57.417 58.000 0.156 0.000 0.952 157 F CB 1.638 40.803 39.000 0.275 0.000 1.307 157 F HN 0.383 nan 8.300 nan 0.000 0.450 158 L N 2.102 123.489 121.223 0.273 0.000 2.453 158 L HA 0.115 4.453 4.340 -0.003 0.000 0.272 158 L C 1.599 178.633 176.870 0.273 0.000 1.182 158 L CA 0.224 55.167 54.840 0.172 0.000 0.858 158 L CB 0.944 43.074 42.059 0.119 0.000 1.120 158 L HN 0.816 nan 8.230 nan 0.000 0.474 159 Q N 2.445 122.363 119.800 0.197 0.000 2.112 159 Q HA -0.250 4.089 4.340 -0.003 0.000 0.206 159 Q C 1.717 177.837 176.000 0.199 0.000 0.987 159 Q CA 2.322 58.255 55.803 0.217 0.000 0.858 159 Q CB 0.090 28.968 28.738 0.233 0.000 0.905 159 Q HN 0.816 nan 8.270 nan 0.000 0.420 160 E N -0.873 119.438 120.200 0.185 0.000 2.265 160 E HA -0.199 4.149 4.350 -0.003 0.000 0.196 160 E C 1.615 178.351 176.600 0.226 0.000 0.996 160 E CA 0.862 57.361 56.400 0.164 0.000 0.832 160 E CB -0.438 29.343 29.700 0.134 0.000 0.756 160 E HN 0.431 nan 8.360 nan 0.000 0.491 161 F N 1.824 121.849 119.950 0.125 0.000 2.293 161 F HA 0.009 4.535 4.527 -0.002 0.000 0.297 161 F C 1.897 177.832 175.800 0.224 0.000 1.089 161 F CA 1.125 59.231 58.000 0.178 0.000 1.377 161 F CB 0.384 39.521 39.000 0.229 0.000 1.051 161 F HN 0.046 nan 8.300 nan 0.000 0.511 162 V N -2.552 117.449 119.914 0.145 0.000 3.612 162 V HA 0.343 4.461 4.120 -0.003 0.000 0.268 162 V C 0.138 176.253 176.094 0.035 0.000 1.365 162 V CA -0.047 62.266 62.300 0.021 0.000 1.044 162 V CB -0.038 31.685 31.823 -0.168 0.000 0.820 162 V HN -0.019 nan 8.190 nan 0.000 0.444 163 L N 1.820 123.071 121.223 0.047 0.000 2.381 163 L HA 0.644 4.982 4.340 -0.003 0.000 0.274 163 L C -2.549 174.326 176.870 0.007 0.000 0.988 163 L CA -1.826 53.027 54.840 0.022 0.000 0.824 163 L CB 2.359 44.440 42.059 0.037 0.000 1.263 163 L HN 0.007 nan 8.230 nan 0.000 0.410 164 P HA 0.066 nan 4.420 nan 0.000 0.267 164 P C -2.468 174.826 177.300 -0.010 0.000 1.201 164 P CA -0.743 62.339 63.100 -0.031 0.000 0.775 164 P CB -0.206 31.465 31.700 -0.048 0.000 0.854 165 P HA -0.001 nan 4.420 nan 0.000 0.256 165 P C -0.725 176.575 177.300 0.000 0.000 1.173 165 P CA 0.839 63.943 63.100 0.007 0.000 0.768 165 P CB 0.177 31.878 31.700 0.003 0.000 0.758 166 V N 3.675 123.595 119.914 0.010 0.000 2.969 166 V HA 0.342 4.460 4.120 -0.003 0.000 0.304 166 V C -1.316 174.788 176.094 0.017 0.000 1.192 166 V CA -0.795 61.504 62.300 -0.002 0.000 0.962 166 V CB 2.550 34.358 31.823 -0.025 0.000 1.045 166 V HN 0.227 nan 8.190 nan 0.000 0.428 167 Q N 4.873 124.681 119.800 0.013 0.000 2.361 167 Q HA 0.589 4.927 4.340 -0.003 0.000 0.250 167 Q C -1.280 174.739 176.000 0.031 0.000 1.023 167 Q CA 0.278 56.102 55.803 0.034 0.000 0.915 167 Q CB 0.786 29.540 28.738 0.027 0.000 1.238 167 Q HN 0.749 nan 8.270 nan 0.000 0.451 168 L N 5.212 126.473 121.223 0.063 0.000 2.358 168 L HA 0.656 4.994 4.340 -0.003 0.000 0.268 168 L C -1.823 175.144 176.870 0.162 0.000 1.032 168 L CA -2.522 52.349 54.840 0.052 0.000 0.805 168 L CB 1.163 43.192 42.059 -0.050 0.000 1.253 168 L HN 0.591 nan 8.230 nan 0.000 0.452 169 P HA -0.029 nan 4.420 nan 0.000 0.269 169 P C 0.003 177.475 177.300 0.287 0.000 1.217 169 P CA -0.140 63.102 63.100 0.236 0.000 0.783 169 P CB 0.494 32.365 31.700 0.285 0.000 0.898 170 Q N 0.879 120.730 119.800 0.086 0.000 2.096 170 Q HA -0.173 4.165 4.340 -0.003 0.000 0.204 170 Q C -0.444 175.395 176.000 -0.268 0.000 0.982 170 Q CA 1.654 57.352 55.803 -0.175 0.000 0.850 170 Q CB -0.052 28.414 28.738 -0.454 0.000 0.901 170 Q HN 0.460 nan 8.270 nan 0.000 0.422 171 Y N -0.620 119.787 120.300 0.179 0.000 2.425 171 Y HA 0.471 5.019 4.550 -0.003 0.000 0.344 171 Y C -0.751 175.192 175.900 0.071 0.000 0.969 171 Y CA -1.391 56.741 58.100 0.053 0.000 1.052 171 Y CB 1.721 40.188 38.460 0.012 0.000 1.215 171 Y HN 0.143 nan 8.280 nan 0.000 0.451 172 F N -1.623 118.355 119.950 0.048 0.000 2.744 172 F HA 0.802 5.328 4.527 -0.002 0.000 0.311 172 F C -1.474 174.107 175.800 -0.365 0.000 1.144 172 F CA -1.161 56.629 58.000 -0.351 0.000 0.938 172 F CB 1.432 39.916 39.000 -0.860 0.000 1.292 172 F HN 0.261 nan 8.300 nan 0.000 0.444 173 T N 2.539 116.973 114.554 -0.199 0.000 2.937 173 T HA 0.675 5.023 4.350 -0.003 0.000 0.297 173 T C -1.436 173.207 174.700 -0.096 0.000 0.991 173 T CA -0.411 61.659 62.100 -0.050 0.000 0.990 173 T CB 0.822 69.690 68.868 0.000 0.000 0.991 173 T HN 0.574 nan 8.240 nan 0.000 0.440 174 F N 0.770 120.886 119.950 0.276 0.000 2.577 174 F HA 0.437 4.963 4.527 -0.002 0.000 0.318 174 F C 0.290 176.156 175.800 0.110 0.000 1.065 174 F CA -1.423 56.655 58.000 0.130 0.000 0.929 174 F CB 1.669 40.680 39.000 0.020 0.000 1.237 174 F HN 0.346 nan 8.300 nan 0.000 0.468 175 D N 2.126 122.702 120.400 0.293 0.000 2.341 175 D HA 0.318 4.956 4.640 -0.003 0.000 0.245 175 D C -0.324 176.068 176.300 0.153 0.000 1.106 175 D CA 0.149 54.260 54.000 0.185 0.000 0.905 175 D CB 1.309 42.184 40.800 0.124 0.000 1.202 175 D HN 0.240 nan 8.370 nan 0.000 0.426 176 L N 1.522 122.836 121.223 0.153 0.000 2.307 176 L HA 0.393 4.732 4.340 -0.003 0.000 0.282 176 L C 0.965 177.888 176.870 0.088 0.000 1.051 176 L CA -0.378 54.526 54.840 0.105 0.000 0.804 176 L CB 1.427 43.549 42.059 0.106 0.000 1.197 176 L HN 0.469 nan 8.230 nan 0.000 0.431 177 T N -1.080 113.499 114.554 0.043 0.000 2.831 177 T HA 0.677 5.025 4.350 -0.003 0.000 0.287 177 T C 0.161 174.870 174.700 0.014 0.000 1.070 177 T CA -0.254 61.867 62.100 0.036 0.000 1.010 177 T CB 1.760 70.641 68.868 0.021 0.000 1.264 177 T HN 0.943 nan 8.240 nan 0.000 0.532 178 A N 0.619 123.448 122.820 0.014 0.000 2.519 178 A HA -0.063 4.255 4.320 -0.003 0.000 0.297 178 A C 0.301 177.882 177.584 -0.005 0.000 1.472 178 A CA 0.340 52.379 52.037 0.003 0.000 0.739 178 A CB -2.577 16.418 19.000 -0.008 0.000 1.096 178 A HN 0.899 nan 8.150 nan 0.000 0.414 179 L N -0.366 120.859 121.223 0.003 0.000 2.485 179 L HA 0.355 4.693 4.340 -0.003 0.000 0.275 179 L C 0.772 177.632 176.870 -0.016 0.000 1.207 179 L CA 0.688 55.517 54.840 -0.018 0.000 0.855 179 L CB 0.627 42.687 42.059 0.001 0.000 1.114 179 L HN 0.567 nan 8.230 nan 0.000 0.485 180 K N 3.340 123.722 120.400 -0.031 0.000 2.601 180 K HA 0.420 4.738 4.320 -0.003 0.000 0.249 180 K C -1.690 174.892 176.600 -0.030 0.000 0.966 180 K CA -0.774 55.501 56.287 -0.022 0.000 0.827 180 K CB 1.691 34.180 32.500 -0.018 0.000 1.178 180 K HN 0.348 nan 8.250 nan 0.000 0.437 181 L N 6.238 127.451 121.223 -0.017 0.000 2.275 181 L HA 0.539 4.877 4.340 -0.003 0.000 0.288 181 L C -1.190 175.656 176.870 -0.039 0.000 1.046 181 L CA -0.224 54.608 54.840 -0.014 0.000 0.805 181 L CB 1.009 43.087 42.059 0.031 0.000 1.193 181 L HN 0.609 nan 8.230 nan 0.000 0.426 182 I N 4.300 124.833 120.570 -0.060 0.000 2.406 182 I HA 0.438 4.606 4.170 -0.003 0.000 0.290 182 I C -0.192 175.815 176.117 -0.183 0.000 0.999 182 I CA -0.459 60.787 61.300 -0.090 0.000 1.124 182 I CB 1.968 39.944 38.000 -0.041 0.000 1.289 182 I HN 0.693 nan 8.210 nan 0.000 0.441 183 T N 2.281 116.674 114.554 -0.269 0.000 2.885 183 T HA 0.605 4.954 4.350 -0.003 0.000 0.285 183 T C -0.708 173.797 174.700 -0.325 0.000 1.019 183 T CA -0.878 60.935 62.100 -0.478 0.000 1.010 183 T CB 1.876 70.291 68.868 -0.754 0.000 1.022 183 T HN 0.563 nan 8.240 nan 0.000 0.466 184 Q N 1.753 121.361 119.800 -0.320 0.000 2.337 184 Q HA 0.355 4.693 4.340 -0.003 0.000 0.264 184 Q C -2.902 172.988 176.000 -0.184 0.000 1.007 184 Q CA -2.080 53.611 55.803 -0.188 0.000 0.727 184 Q CB 2.103 30.781 28.738 -0.101 0.000 1.256 184 Q HN 0.451 nan 8.270 nan 0.000 0.467 185 P HA -0.032 nan 4.420 nan 0.000 0.264 185 P C -0.792 176.473 177.300 -0.058 0.000 1.193 185 P CA 0.283 63.319 63.100 -0.107 0.000 0.763 185 P CB 0.564 32.217 31.700 -0.078 0.000 0.810 186 L N 6.018 127.226 121.223 -0.024 0.000 2.276 186 L HA 0.373 4.711 4.340 -0.003 0.000 0.286 186 L C -1.449 175.405 176.870 -0.026 0.000 1.061 186 L CA -1.932 52.899 54.840 -0.015 0.000 0.807 186 L CB 0.498 42.565 42.059 0.014 0.000 1.177 186 L HN 0.267 nan 8.230 nan 0.000 0.429 187 P HA 0.118 nan 4.420 nan 0.000 0.274 187 P C 0.224 177.460 177.300 -0.108 0.000 1.231 187 P CA -0.440 62.609 63.100 -0.084 0.000 0.790 187 P CB 1.486 33.120 31.700 -0.110 0.000 0.951 188 A N 2.065 124.806 122.820 -0.131 0.000 1.933 188 A HA 0.206 4.524 4.320 -0.003 0.000 0.218 188 A C 1.167 178.605 177.584 -0.244 0.000 1.175 188 A CA 1.702 53.653 52.037 -0.144 0.000 0.628 188 A CB -0.760 18.159 19.000 -0.136 0.000 0.814 188 A HN 0.819 nan 8.150 nan 0.000 0.444 189 A N -2.128 120.452 122.820 -0.400 0.000 2.520 189 A HA 0.526 4.844 4.320 -0.003 0.000 0.298 189 A C 0.727 177.978 177.584 -0.555 0.000 1.051 189 A CA 0.335 51.966 52.037 -0.677 0.000 0.690 189 A CB 0.426 18.504 19.000 -1.537 0.000 1.281 189 A HN 0.546 nan 8.150 nan 0.000 0.402 190 T N -1.476 112.841 114.554 -0.394 0.000 3.055 190 T HA -0.071 4.277 4.350 -0.003 0.000 0.265 190 T C 1.064 175.717 174.700 -0.079 0.000 1.111 190 T CA 1.414 63.419 62.100 -0.160 0.000 1.118 190 T CB -0.357 68.499 68.868 -0.018 0.000 0.909 190 T HN 0.912 nan 8.240 nan 0.000 0.501 191 W N 2.756 124.064 121.300 0.014 0.000 3.256 191 W HA 0.300 4.958 4.660 -0.003 0.000 0.269 191 W C -0.289 176.236 176.519 0.011 0.000 1.310 191 W CA 0.067 57.419 57.345 0.012 0.000 1.673 191 W CB -0.926 28.541 29.460 0.012 0.000 1.115 191 W HN 0.282 nan 8.180 nan 0.000 0.686 192 T N -0.745 113.747 114.554 -0.104 0.000 3.377 192 T HA 0.520 4.868 4.350 -0.003 0.000 0.270 192 T C -0.497 174.169 174.700 -0.056 0.000 1.586 192 T CA 0.468 62.539 62.100 -0.048 0.000 1.487 192 T CB 0.063 68.810 68.868 -0.202 0.000 0.994 192 T HN 0.201 nan 8.240 nan 0.000 0.689 193 D N 0.000 120.395 120.400 -0.008 0.000 6.856 193 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 193 D CA 0.000 nan 54.000 nan 0.000 0.868 193 D CB 0.000 nan 40.800 nan 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683