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 1auv_1_A DATA FIRST_RESID 112 DATA SEQUENCE AARVLLVIDE PHTDWAKYFK GKKIHGEIDI KVEQAEFSDL NLVAHANGGF DATA SEQUENCE SVDXEVLRNG VKVVRSLKPD FVLIRQHAFS XARNGDYRSL VIGLQYAGIP DATA SEQUENCE SINSLHSVYN FCDKPWVFAQ XVRLHKKLGT EEFPLINQTF YPNHKEXLSS DATA SEQUENCE TTYPVVVKXG HAHSGXGKVK VDNQHDFQDI ASVVALTKTY ATTEPFIDAK DATA SEQUENCE YDVRIQKIGQ NYKAYXRTXX XXXXXXXXXX XXLEQIAXSD RYKLWVDTCS DATA SEQUENCE EIFGGLDICA VEALHGKDGR DHIIEVVGSS XPLIGDHQDE DKQLIVELVV DATA SEQUENCE NKXAQA 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 112 A HA 0.000 nan 4.320 nan 0.000 0.244 112 A C 0.000 177.600 177.584 0.026 0.000 1.274 112 A CA 0.000 52.050 52.037 0.022 0.000 0.836 112 A CB 0.000 19.014 19.000 0.024 0.000 0.831 113 A N 2.705 125.537 122.820 0.021 0.000 2.332 113 A HA 0.750 5.066 4.320 -0.006 0.000 0.258 113 A C 0.322 177.917 177.584 0.019 0.000 1.087 113 A CA -0.358 51.690 52.037 0.018 0.000 0.802 113 A CB 0.299 19.306 19.000 0.012 0.000 1.042 113 A HN 0.733 nan 8.150 nan 0.000 0.489 114 R N 0.522 121.029 120.500 0.012 0.000 2.368 114 R HA 0.443 4.780 4.340 -0.006 0.000 0.302 114 R C -1.099 175.196 176.300 -0.008 0.000 1.002 114 R CA -0.588 55.519 56.100 0.011 0.000 0.929 114 R CB 1.196 31.497 30.300 0.001 0.000 1.073 114 R HN 0.397 nan 8.270 nan 0.000 0.464 115 V N 4.885 124.805 119.914 0.010 0.000 2.333 115 V HA 0.220 4.337 4.120 -0.006 0.000 0.274 115 V C -0.215 175.874 176.094 -0.009 0.000 1.028 115 V CA -0.802 61.497 62.300 -0.002 0.000 0.851 115 V CB 1.259 33.097 31.823 0.026 0.000 1.000 115 V HN 0.449 nan 8.190 nan 0.000 0.456 116 L N 7.032 128.202 121.223 -0.088 0.000 2.265 116 L HA 0.622 4.959 4.340 -0.006 0.000 0.289 116 L C -0.683 176.115 176.870 -0.119 0.000 1.033 116 L CA -0.266 54.498 54.840 -0.126 0.000 0.814 116 L CB 1.345 43.181 42.059 -0.372 0.000 1.203 116 L HN 0.610 nan 8.230 nan 0.000 0.423 117 L N 6.666 127.851 121.223 -0.064 0.000 2.276 117 L HA 0.601 4.938 4.340 -0.006 0.000 0.286 117 L C -0.990 175.800 176.870 -0.134 0.000 1.061 117 L CA 0.015 54.808 54.840 -0.079 0.000 0.807 117 L CB 1.456 43.486 42.059 -0.048 0.000 1.177 117 L HN 0.421 nan 8.230 nan 0.000 0.429 118 V N 7.070 126.892 119.914 -0.153 0.000 2.378 118 V HA 0.399 4.516 4.120 -0.006 0.000 0.288 118 V C 0.181 176.158 176.094 -0.195 0.000 1.016 118 V CA -0.460 61.710 62.300 -0.217 0.000 0.840 118 V CB 1.364 33.031 31.823 -0.259 0.000 0.994 118 V HN 0.612 nan 8.190 nan 0.000 0.431 119 I N 4.922 125.323 120.570 -0.282 0.000 2.291 119 I HA 0.511 4.678 4.170 -0.006 0.000 0.292 119 I C -0.349 175.604 176.117 -0.273 0.000 1.064 119 I CA 0.415 61.483 61.300 -0.386 0.000 1.269 119 I CB 0.680 38.216 38.000 -0.774 0.000 1.418 119 I HN 0.587 nan 8.210 nan 0.000 0.485 120 D N 4.759 125.085 120.400 -0.124 0.000 2.653 120 D HA 0.233 4.870 4.640 -0.006 0.000 0.258 120 D C -0.768 175.571 176.300 0.065 0.000 1.252 120 D CA -0.545 53.468 54.000 0.023 0.000 0.777 120 D CB 1.782 42.704 40.800 0.203 0.000 1.339 120 D HN 0.372 nan 8.370 nan 0.000 0.422 121 E N 0.806 121.072 120.200 0.111 0.000 2.409 121 E HA 0.165 4.512 4.350 -0.006 0.000 0.257 121 E C -1.317 175.364 176.600 0.135 0.000 1.150 121 E CA -1.246 55.223 56.400 0.114 0.000 0.942 121 E CB 0.727 30.508 29.700 0.136 0.000 0.979 121 E HN 0.249 nan 8.360 nan 0.000 0.447 122 P HA -0.233 nan 4.420 nan 0.000 0.222 122 P C 1.164 178.518 177.300 0.089 0.000 1.147 122 P CA 1.352 64.507 63.100 0.092 0.000 0.790 122 P CB -0.058 31.685 31.700 0.071 0.000 0.780 123 H N 0.999 120.087 119.070 0.030 0.000 2.400 123 H HA -0.097 4.456 4.556 -0.006 0.000 0.295 123 H C -0.424 174.889 175.328 -0.024 0.000 1.118 123 H CA 1.312 57.365 56.048 0.008 0.000 1.256 123 H CB -0.292 29.477 29.762 0.012 0.000 1.365 123 H HN 0.045 nan 8.280 nan 0.000 0.502 124 T N 1.745 116.083 114.554 -0.359 0.000 2.771 124 T HA 0.103 4.450 4.350 -0.006 0.000 0.281 124 T C -0.679 173.846 174.700 -0.292 0.000 0.982 124 T CA -0.697 61.090 62.100 -0.522 0.000 0.978 124 T CB 1.810 70.273 68.868 -0.676 0.000 0.930 124 T HN 0.175 nan 8.240 nan 0.000 0.447 125 D N 1.863 122.138 120.400 -0.208 0.000 2.453 125 D HA 0.178 4.815 4.640 -0.006 0.000 0.223 125 D C 0.133 176.470 176.300 0.062 0.000 1.183 125 D CA -0.693 53.276 54.000 -0.052 0.000 0.933 125 D CB 0.142 40.896 40.800 -0.076 0.000 1.038 125 D HN 0.603 nan 8.370 nan 0.000 0.513 126 W N 2.838 124.261 121.300 0.205 0.000 2.436 126 W HA -0.021 4.635 4.660 -0.006 0.000 0.284 126 W C 2.346 179.095 176.519 0.383 0.000 1.225 126 W CA 0.584 58.131 57.345 0.337 0.000 1.271 126 W CB -0.019 29.611 29.460 0.284 0.000 1.114 126 W HN 0.534 nan 8.180 nan 0.000 0.559 127 A N 0.730 123.790 122.820 0.399 0.000 1.978 127 A HA -0.264 4.053 4.320 -0.006 0.000 0.220 127 A C 2.014 179.727 177.584 0.214 0.000 1.170 127 A CA 2.020 54.218 52.037 0.268 0.000 0.636 127 A CB -0.771 18.313 19.000 0.140 0.000 0.810 127 A HN 0.346 nan 8.150 nan 0.000 0.448 128 K N -1.463 118.999 120.400 0.104 0.000 2.103 128 K HA -0.144 4.172 4.320 -0.006 0.000 0.204 128 K C 1.541 178.081 176.600 -0.101 0.000 1.052 128 K CA 1.523 57.762 56.287 -0.080 0.000 0.945 128 K CB -0.308 32.017 32.500 -0.291 0.000 0.722 128 K HN 0.540 nan 8.250 nan 0.000 0.443 129 Y N -0.844 119.482 120.300 0.042 0.000 2.519 129 Y HA 0.011 4.558 4.550 -0.006 0.000 0.287 129 Y C 1.426 177.283 175.900 -0.072 0.000 1.128 129 Y CA 0.442 58.515 58.100 -0.046 0.000 1.282 129 Y CB 0.101 38.486 38.460 -0.124 0.000 1.027 129 Y HN -0.005 nan 8.280 nan 0.000 0.551 130 F N 0.094 120.184 119.950 0.234 0.000 2.746 130 F HA 0.138 4.662 4.527 -0.006 0.000 0.297 130 F C 1.263 177.107 175.800 0.073 0.000 1.113 130 F CA -0.177 57.909 58.000 0.144 0.000 1.367 130 F CB 0.085 39.168 39.000 0.139 0.000 1.111 130 F HN -0.309 nan 8.300 nan 0.000 0.590 131 K N 0.460 120.986 120.400 0.210 0.000 2.511 131 K HA 0.170 4.486 4.320 -0.006 0.000 0.280 131 K C 1.284 177.933 176.600 0.081 0.000 1.008 131 K CA 1.100 57.455 56.287 0.113 0.000 1.050 131 K CB 0.047 32.579 32.500 0.053 0.000 0.889 131 K HN 0.437 nan 8.250 nan 0.000 0.484 132 G N 3.237 112.078 108.800 0.068 0.000 2.267 132 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.257 132 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.257 132 G C -0.078 174.855 174.900 0.055 0.000 0.998 132 G CA 0.005 45.134 45.100 0.048 0.000 0.620 132 G HN 0.552 nan 8.290 nan 0.000 0.529 133 K N 1.466 121.917 120.400 0.085 0.000 2.379 133 K HA 0.363 4.680 4.320 -0.006 0.000 0.284 133 K C 0.404 177.045 176.600 0.068 0.000 1.044 133 K CA 0.417 56.755 56.287 0.085 0.000 0.974 133 K CB 0.750 33.339 32.500 0.149 0.000 0.962 133 K HN 0.427 nan 8.250 nan 0.000 0.474 134 K N 3.087 123.508 120.400 0.035 0.000 2.371 134 K HA 0.429 4.746 4.320 -0.006 0.000 0.251 134 K C -0.018 176.570 176.600 -0.019 0.000 0.934 134 K CA -0.853 55.444 56.287 0.017 0.000 0.798 134 K CB 1.863 34.378 32.500 0.025 0.000 1.204 134 K HN 0.400 nan 8.250 nan 0.000 0.427 135 I N 4.025 124.567 120.570 -0.047 0.000 2.396 135 I HA 0.016 4.182 4.170 -0.006 0.000 0.289 135 I C 0.410 176.457 176.117 -0.118 0.000 1.056 135 I CA 0.163 61.364 61.300 -0.165 0.000 1.365 135 I CB -0.006 37.896 38.000 -0.164 0.000 1.407 135 I HN 0.710 nan 8.210 nan 0.000 0.509 136 H N 4.146 123.221 119.070 0.009 0.000 3.080 136 H HA -0.178 4.374 4.556 -0.006 0.000 0.254 136 H C 1.401 176.735 175.328 0.010 0.000 1.179 136 H CA 0.820 56.874 56.048 0.009 0.000 1.144 136 H CB -1.614 28.154 29.762 0.010 0.000 1.261 136 H HN 1.080 nan 8.280 nan 0.000 0.333 137 G N -0.552 108.291 108.800 0.071 0.000 2.168 137 G HA2 -0.361 3.595 3.960 -0.006 0.000 0.263 137 G HA3 -0.361 3.595 3.960 -0.006 0.000 0.263 137 G C 0.955 175.890 174.900 0.057 0.000 0.977 137 G CA 1.113 46.246 45.100 0.054 0.000 0.659 137 G HN 0.521 nan 8.290 nan 0.000 0.533 138 E N -0.783 119.462 120.200 0.075 0.000 2.629 138 E HA 0.233 4.579 4.350 -0.006 0.000 0.197 138 E C 1.301 177.933 176.600 0.053 0.000 0.955 138 E CA 0.092 56.530 56.400 0.064 0.000 1.191 138 E CB 0.163 29.909 29.700 0.077 0.000 1.175 138 E HN 0.514 nan 8.360 nan 0.000 0.501 139 I N 3.790 124.398 120.570 0.063 0.000 2.471 139 I HA 0.026 4.193 4.170 -0.006 0.000 0.286 139 I C 0.605 176.739 176.117 0.027 0.000 1.079 139 I CA -0.011 61.317 61.300 0.047 0.000 1.398 139 I CB 0.494 38.532 38.000 0.063 0.000 1.403 139 I HN -0.109 nan 8.210 nan 0.000 0.530 140 D N 6.629 127.044 120.400 0.025 0.000 2.398 140 D HA 0.446 5.082 4.640 -0.006 0.000 0.247 140 D C -0.196 176.111 176.300 0.011 0.000 1.227 140 D CA 0.032 54.045 54.000 0.022 0.000 0.980 140 D CB 1.650 42.464 40.800 0.023 0.000 1.106 140 D HN 0.276 nan 8.370 nan 0.000 0.493 141 I N 0.654 121.231 120.570 0.011 0.000 2.447 141 I HA 0.116 4.283 4.170 -0.006 0.000 0.287 141 I C -0.314 175.787 176.117 -0.028 0.000 1.023 141 I CA -0.829 60.457 61.300 -0.023 0.000 1.083 141 I CB 1.841 39.817 38.000 -0.040 0.000 1.245 141 I HN 0.012 nan 8.210 nan 0.000 0.434 142 K N 6.089 126.466 120.400 -0.038 0.000 2.262 142 K HA 0.455 4.771 4.320 -0.006 0.000 0.282 142 K C -1.158 175.402 176.600 -0.067 0.000 1.066 142 K CA -0.300 55.970 56.287 -0.029 0.000 0.901 142 K CB 1.024 33.516 32.500 -0.013 0.000 1.089 142 K HN 0.361 nan 8.250 nan 0.000 0.476 143 V N 5.328 125.206 119.914 -0.058 0.000 2.385 143 V HA 0.265 4.382 4.120 -0.006 0.000 0.269 143 V C -0.219 175.859 176.094 -0.027 0.000 1.043 143 V CA -0.604 61.644 62.300 -0.087 0.000 0.906 143 V CB 1.093 32.885 31.823 -0.052 0.000 0.995 143 V HN 0.727 nan 8.190 nan 0.000 0.467 144 E N 4.342 124.518 120.200 -0.041 0.000 2.166 144 E HA 0.463 4.809 4.350 -0.006 0.000 0.275 144 E C -0.696 175.896 176.600 -0.014 0.000 0.941 144 E CA -0.382 56.010 56.400 -0.014 0.000 0.784 144 E CB 2.422 32.114 29.700 -0.015 0.000 1.115 144 E HN 0.680 nan 8.360 nan 0.000 0.399 145 Q N 1.239 121.048 119.800 0.014 0.000 2.304 145 Q HA 0.691 5.028 4.340 -0.006 0.000 0.270 145 Q C -1.696 174.311 176.000 0.012 0.000 1.035 145 Q CA -0.602 55.216 55.803 0.025 0.000 0.781 145 Q CB 1.864 30.664 28.738 0.103 0.000 1.261 145 Q HN 0.636 nan 8.270 nan 0.000 0.444 146 A N 3.299 126.104 122.820 -0.025 0.000 2.588 146 A HA 0.592 4.908 4.320 -0.006 0.000 0.290 146 A C -1.463 176.074 177.584 -0.079 0.000 1.136 146 A CA -0.757 51.262 52.037 -0.030 0.000 0.681 146 A CB 1.609 20.593 19.000 -0.028 0.000 1.282 146 A HN 0.740 nan 8.150 nan 0.000 0.421 147 E N -0.431 119.733 120.200 -0.061 0.000 2.250 147 E HA 0.428 4.775 4.350 -0.006 0.000 0.269 147 E C -0.113 176.406 176.600 -0.134 0.000 1.018 147 E CA -0.665 55.678 56.400 -0.095 0.000 0.873 147 E CB 0.706 30.397 29.700 -0.016 0.000 1.134 147 E HN 0.491 nan 8.360 nan 0.000 0.403 148 F N 1.179 120.949 119.950 -0.301 0.000 2.091 148 F HA -0.272 4.252 4.527 -0.005 0.000 0.299 148 F C 2.673 178.216 175.800 -0.429 0.000 1.103 148 F CA 1.955 59.633 58.000 -0.536 0.000 1.228 148 F CB -0.612 37.640 39.000 -1.246 0.000 0.984 148 F HN 0.452 nan 8.300 nan 0.000 0.477 149 S N -1.311 114.308 115.700 -0.134 0.000 2.465 149 S HA -0.166 4.301 4.470 -0.006 0.000 0.241 149 S C 1.251 175.939 174.600 0.146 0.000 1.000 149 S CA 1.495 59.802 58.200 0.178 0.000 0.964 149 S CB -0.410 62.925 63.200 0.224 0.000 0.763 149 S HN 0.366 nan 8.310 nan 0.000 0.512 150 D N 0.866 121.313 120.400 0.078 0.000 2.388 150 D HA 0.391 5.027 4.640 -0.006 0.000 0.221 150 D C -0.180 176.159 176.300 0.066 0.000 1.133 150 D CA 0.096 54.137 54.000 0.068 0.000 0.831 150 D CB 0.347 41.173 40.800 0.042 0.000 0.962 150 D HN 0.413 nan 8.370 nan 0.000 0.502 151 L N 0.048 121.326 121.223 0.091 0.000 2.354 151 L HA 0.473 4.810 4.340 -0.006 0.000 0.264 151 L C -0.007 176.935 176.870 0.121 0.000 1.008 151 L CA -0.725 54.169 54.840 0.090 0.000 0.819 151 L CB 2.272 44.375 42.059 0.073 0.000 1.339 151 L HN -0.237 nan 8.230 nan 0.000 0.420 152 N N 0.891 119.649 118.700 0.096 0.000 3.020 152 N HA 0.815 5.551 4.740 -0.006 0.000 0.248 152 N C -1.874 173.681 175.510 0.075 0.000 1.480 152 N CA -0.343 52.761 53.050 0.090 0.000 0.874 152 N CB 2.601 41.132 38.487 0.073 0.000 1.433 152 N HN 0.491 nan 8.380 nan 0.000 0.530 153 L N -2.484 118.772 121.223 0.056 0.000 2.999 153 L HA 0.808 5.144 4.340 -0.006 0.000 0.274 153 L C -1.714 175.154 176.870 -0.003 0.000 1.044 153 L CA -0.783 54.088 54.840 0.052 0.000 0.943 153 L CB 1.162 43.272 42.059 0.084 0.000 1.522 153 L HN 0.135 nan 8.230 nan 0.000 0.400 154 V N -0.063 119.840 119.914 -0.019 0.000 2.733 154 V HA 0.968 5.084 4.120 -0.006 0.000 0.306 154 V C -0.329 175.657 176.094 -0.179 0.000 1.084 154 V CA 0.010 62.228 62.300 -0.136 0.000 0.905 154 V CB 1.350 33.097 31.823 -0.127 0.000 1.010 154 V HN 1.265 nan 8.190 nan 0.000 0.424 155 A N 3.368 125.994 122.820 -0.323 0.000 2.386 155 A HA 0.904 5.220 4.320 -0.006 0.000 0.311 155 A C -0.984 176.408 177.584 -0.320 0.000 1.068 155 A CA -0.577 51.340 52.037 -0.201 0.000 0.743 155 A CB 1.266 20.236 19.000 -0.050 0.000 1.258 155 A HN 0.898 nan 8.150 nan 0.000 0.429 156 H N 1.382 120.582 119.070 0.216 0.000 2.524 156 H HA 0.517 5.070 4.556 -0.006 0.000 0.353 156 H C 0.960 176.449 175.328 0.267 0.000 1.136 156 H CA 0.002 56.184 56.048 0.222 0.000 1.193 156 H CB 2.160 32.005 29.762 0.137 0.000 1.558 156 H HN 0.767 nan 8.280 nan 0.000 0.515 157 A N 2.598 125.633 122.820 0.359 0.000 2.178 157 A HA -0.211 4.106 4.320 -0.006 0.000 0.218 157 A C 1.599 179.247 177.584 0.107 0.000 1.157 157 A CA 1.436 53.561 52.037 0.146 0.000 0.689 157 A CB -0.674 18.366 19.000 0.066 0.000 0.787 157 A HN 0.782 nan 8.150 nan 0.000 0.465 158 N N -1.734 117.057 118.700 0.152 0.000 2.461 158 N HA 0.286 5.023 4.740 -0.006 0.000 0.188 158 N C 1.006 176.586 175.510 0.117 0.000 1.134 158 N CA 1.232 54.342 53.050 0.101 0.000 0.878 158 N CB -0.010 38.520 38.487 0.071 0.000 0.972 158 N HN 0.584 nan 8.380 nan 0.000 0.456 159 G N -1.911 106.991 108.800 0.170 0.000 2.232 159 G HA2 -0.169 3.788 3.960 -0.006 0.000 0.226 159 G HA3 -0.169 3.788 3.960 -0.006 0.000 0.226 159 G C 0.387 175.474 174.900 0.312 0.000 0.996 159 G CA -0.221 44.995 45.100 0.194 0.000 0.626 159 G HN 0.745 nan 8.290 nan 0.000 0.509 160 G N 0.398 109.380 108.800 0.303 0.000 2.491 160 G HA2 0.717 4.673 3.960 -0.006 0.000 0.242 160 G HA3 0.717 4.673 3.960 -0.006 0.000 0.242 160 G C -0.240 174.976 174.900 0.526 0.000 1.266 160 G CA 0.533 45.833 45.100 0.333 0.000 0.844 160 G HN 1.671 nan 8.290 nan 0.000 0.571 161 F N -1.109 118.951 119.950 0.183 0.000 2.926 161 F HA 0.784 5.307 4.527 -0.006 0.000 0.321 161 F C -0.812 175.027 175.800 0.065 0.000 1.168 161 F CA -1.278 56.775 58.000 0.089 0.000 0.890 161 F CB 1.555 40.582 39.000 0.046 0.000 1.357 161 F HN 0.716 nan 8.300 nan 0.000 0.468 162 S N 0.919 116.674 115.700 0.091 0.000 2.582 162 S HA 0.622 5.088 4.470 -0.006 0.000 0.287 162 S C -2.333 172.351 174.600 0.140 0.000 1.146 162 S CA -0.546 57.629 58.200 -0.041 0.000 0.941 162 S CB 1.425 64.600 63.200 -0.042 0.000 1.115 162 S HN 0.896 nan 8.310 nan 0.000 0.458 163 V N 5.711 125.712 119.914 0.145 0.000 2.328 163 V HA 0.445 4.561 4.120 -0.006 0.000 0.278 163 V C -0.196 175.942 176.094 0.072 0.000 1.021 163 V CA -0.535 61.848 62.300 0.139 0.000 0.838 163 V CB 1.350 33.275 31.823 0.171 0.000 0.999 163 V HN 0.859 nan 8.190 nan 0.000 0.447 167 V N -0.640 119.293 119.914 0.032 0.000 0.609 167 V HA -0.298 3.818 4.120 -0.006 0.000 0.092 167 V C -0.047 176.065 176.094 0.030 0.000 1.683 167 V CA 2.125 64.444 62.300 0.031 0.000 3.346 167 V CB -0.890 30.954 31.823 0.036 0.000 0.626 167 V HN 0.353 nan 8.190 nan 0.000 0.642 168 L N 1.838 123.082 121.223 0.035 0.000 2.318 168 L HA 0.850 5.187 4.340 -0.006 0.000 0.277 168 L C -0.360 176.530 176.870 0.035 0.000 1.008 168 L CA 0.494 55.353 54.840 0.033 0.000 0.846 168 L CB 1.110 43.190 42.059 0.035 0.000 1.220 168 L HN 0.594 nan 8.230 nan 0.000 0.423 169 R N 2.660 123.177 120.500 0.030 0.000 3.123 169 R HA 0.377 4.714 4.340 -0.006 0.000 0.268 169 R C -1.055 175.260 176.300 0.025 0.000 0.962 169 R CA -0.796 55.322 56.100 0.030 0.000 0.826 169 R CB 0.414 30.733 30.300 0.032 0.000 1.532 169 R HN 0.575 nan 8.270 nan 0.000 0.445 170 N N -0.340 118.374 118.700 0.024 0.000 2.329 170 N HA 0.338 5.074 4.740 -0.006 0.000 0.237 170 N C 0.591 176.112 175.510 0.019 0.000 1.258 170 N CA 2.139 55.201 53.050 0.021 0.000 0.866 170 N CB 0.307 38.806 38.487 0.021 0.000 1.102 170 N HN 0.800 nan 8.380 nan 0.000 0.440 171 G N -0.812 107.997 108.800 0.016 0.000 2.176 171 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.232 171 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.232 171 G C 0.039 174.948 174.900 0.014 0.000 0.986 171 G CA -0.193 44.916 45.100 0.014 0.000 0.643 171 G HN 1.056 nan 8.290 nan 0.000 0.522 172 V N -0.327 119.596 119.914 0.015 0.000 6.216 172 V HA -0.146 3.971 4.120 -0.006 0.000 0.313 172 V C 0.663 176.766 176.094 0.015 0.000 0.538 172 V CA 1.964 64.273 62.300 0.014 0.000 0.645 172 V CB -1.463 30.367 31.823 0.012 0.000 0.287 172 V HN 2.014 nan 8.190 nan 0.000 0.833 173 K N -0.914 119.496 120.400 0.017 0.000 7.076 173 K HA -0.081 4.235 4.320 -0.006 0.000 0.747 173 K C -0.917 175.692 176.600 0.016 0.000 2.505 173 K CA 1.012 57.309 56.287 0.018 0.000 1.814 173 K CB -0.504 32.006 32.500 0.017 0.000 2.142 173 K HN 1.663 nan 8.250 nan 0.000 0.274 174 V N 4.656 124.580 119.914 0.018 0.000 2.966 174 V HA 0.504 4.620 4.120 -0.006 0.000 0.288 174 V C -1.464 174.640 176.094 0.018 0.000 1.380 174 V CA -0.552 61.757 62.300 0.016 0.000 0.966 174 V CB 2.109 33.941 31.823 0.015 0.000 1.115 174 V HN 0.541 nan 8.190 nan 0.000 0.436 175 V N 8.056 127.979 119.914 0.016 0.000 2.350 175 V HA 0.705 4.822 4.120 -0.006 0.000 0.276 175 V C -0.058 176.044 176.094 0.014 0.000 1.028 175 V CA -0.248 62.062 62.300 0.017 0.000 0.860 175 V CB 1.343 33.177 31.823 0.017 0.000 0.990 175 V HN 0.957 nan 8.190 nan 0.000 0.453 176 R N 4.012 124.521 120.500 0.016 0.000 2.599 176 R HA 0.584 4.921 4.340 -0.006 0.000 0.295 176 R C -0.832 175.474 176.300 0.011 0.000 0.963 176 R CA -0.384 55.723 56.100 0.011 0.000 0.883 176 R CB 2.112 32.419 30.300 0.012 0.000 1.171 176 R HN 0.708 nan 8.270 nan 0.000 0.450 177 S N 3.904 119.605 115.700 0.002 0.000 2.437 177 S HA 0.588 5.055 4.470 -0.006 0.000 0.305 177 S C -0.765 173.827 174.600 -0.013 0.000 1.109 177 S CA -0.626 57.571 58.200 -0.006 0.000 1.099 177 S CB 0.464 63.653 63.200 -0.019 0.000 1.004 177 S HN 0.405 nan 8.310 nan 0.000 0.475 178 L N 3.644 124.865 121.223 -0.005 0.000 2.333 178 L HA 0.641 4.978 4.340 -0.006 0.000 0.263 178 L C -0.281 176.579 176.870 -0.017 0.000 1.014 178 L CA -0.856 53.984 54.840 0.001 0.000 0.820 178 L CB 2.012 44.090 42.059 0.033 0.000 1.352 178 L HN 0.540 nan 8.230 nan 0.000 0.421 179 K N 1.918 122.306 120.400 -0.019 0.000 2.877 179 K HA 0.366 4.683 4.320 -0.006 0.000 0.176 179 K C -2.527 174.195 176.600 0.203 0.000 1.075 179 K CA -1.580 54.669 56.287 -0.064 0.000 0.939 179 K CB 0.718 33.062 32.500 -0.259 0.000 1.237 179 K HN 0.173 nan 8.250 nan 0.000 0.607 180 P HA -0.056 nan 4.420 nan 0.000 0.262 180 P C -0.359 177.070 177.300 0.216 0.000 1.182 180 P CA 0.256 63.469 63.100 0.188 0.000 0.761 180 P CB 0.707 32.483 31.700 0.126 0.000 0.795 181 D N 1.383 121.875 120.400 0.152 0.000 2.346 181 D HA 0.110 4.747 4.640 -0.006 0.000 0.206 181 D C 0.109 176.507 176.300 0.163 0.000 1.001 181 D CA 1.021 55.112 54.000 0.153 0.000 0.871 181 D CB 0.263 41.144 40.800 0.135 0.000 0.943 181 D HN 0.281 nan 8.370 nan 0.000 0.518 182 F N 0.130 120.058 119.950 -0.037 0.000 2.693 182 F HA 0.292 4.815 4.527 -0.006 0.000 0.309 182 F C -1.620 174.121 175.800 -0.099 0.000 1.129 182 F CA -0.884 57.074 58.000 -0.071 0.000 0.948 182 F CB 1.560 40.510 39.000 -0.083 0.000 1.315 182 F HN -0.423 nan 8.300 nan 0.000 0.447 183 V N 4.012 123.815 119.914 -0.186 0.000 2.789 183 V HA 0.616 4.733 4.120 -0.006 0.000 0.311 183 V C -1.550 174.548 176.094 0.007 0.000 1.073 183 V CA -0.832 61.412 62.300 -0.093 0.000 0.921 183 V CB 1.893 33.604 31.823 -0.186 0.000 1.009 183 V HN 0.624 nan 8.190 nan 0.000 0.426 184 L N 5.349 126.540 121.223 -0.053 0.000 2.342 184 L HA 0.642 4.978 4.340 -0.006 0.000 0.276 184 L C -0.734 176.017 176.870 -0.198 0.000 0.997 184 L CA -0.000 54.777 54.840 -0.104 0.000 0.838 184 L CB 1.062 42.976 42.059 -0.241 0.000 1.224 184 L HN 0.580 nan 8.230 nan 0.000 0.416 185 I N 5.938 126.416 120.570 -0.154 0.000 2.291 185 I HA 0.396 4.563 4.170 -0.006 0.000 0.290 185 I C 0.645 176.674 176.117 -0.145 0.000 1.050 185 I CA -0.380 60.818 61.300 -0.169 0.000 1.245 185 I CB 0.593 38.548 38.000 -0.075 0.000 1.405 185 I HN 0.552 nan 8.210 nan 0.000 0.478 186 R N 4.347 124.750 120.500 -0.161 0.000 2.509 186 R HA 0.247 4.584 4.340 -0.006 0.000 0.300 186 R C -0.009 176.250 176.300 -0.069 0.000 0.985 186 R CA -0.016 56.033 56.100 -0.084 0.000 1.092 186 R CB 0.593 30.893 30.300 -0.000 0.000 1.237 186 R HN 0.626 nan 8.270 nan 0.000 0.546 187 Q N 0.068 119.818 119.800 -0.083 0.000 2.413 187 Q HA 0.231 4.567 4.340 -0.006 0.000 0.276 187 Q C -0.891 175.184 176.000 0.125 0.000 1.099 187 Q CA -0.695 55.113 55.803 0.009 0.000 0.814 187 Q CB 1.713 30.463 28.738 0.020 0.000 1.379 187 Q HN 0.254 nan 8.270 nan 0.000 0.436 188 H N 1.542 120.700 119.070 0.147 0.000 2.929 188 H HA 0.086 4.639 4.556 -0.006 0.000 0.317 188 H C 0.270 175.743 175.328 0.242 0.000 1.031 188 H CA 0.655 56.751 56.048 0.080 0.000 1.466 188 H CB 1.531 31.065 29.762 -0.381 0.000 1.482 188 H HN 0.815 nan 8.280 nan 0.000 0.561 189 A N 4.364 127.369 122.820 0.308 0.000 2.119 189 A HA -0.016 4.301 4.320 -0.006 0.000 0.216 189 A C 0.319 178.026 177.584 0.205 0.000 1.152 189 A CA 0.631 52.662 52.037 -0.011 0.000 0.708 189 A CB 0.040 19.042 19.000 0.004 0.000 0.805 189 A HN 0.510 nan 8.150 nan 0.000 0.460 190 F N -1.590 118.500 119.950 0.232 0.000 2.615 190 F HA 0.621 5.144 4.527 -0.007 0.000 0.312 190 F C -0.592 175.492 175.800 0.474 0.000 1.119 190 F CA -0.470 57.653 58.000 0.206 0.000 0.979 190 F CB 1.362 40.362 39.000 0.001 0.000 1.266 190 F HN -0.091 nan 8.300 nan 0.000 0.444 194 R N 0.749 121.224 120.500 -0.041 0.000 2.884 194 R HA -0.287 4.050 4.340 -0.006 0.000 0.251 194 R C 0.309 176.638 176.300 0.048 0.000 0.870 194 R CA 1.941 58.044 56.100 0.004 0.000 0.647 194 R CB -1.355 28.945 30.300 0.000 0.000 1.415 194 R HN 1.217 nan 8.270 nan 0.000 0.513 195 N N -1.282 117.465 118.700 0.079 0.000 2.531 195 N HA 0.076 4.813 4.740 -0.006 0.000 0.302 195 N C -0.244 175.411 175.510 0.241 0.000 0.681 195 N CA 0.483 53.645 53.050 0.186 0.000 0.948 195 N CB 0.188 38.792 38.487 0.195 0.000 2.233 195 N HN 0.730 nan 8.380 nan 0.000 1.422 196 G N 0.307 109.133 108.800 0.043 0.000 2.423 196 G HA2 0.044 4.001 3.960 -0.006 0.000 0.684 196 G HA3 0.044 4.001 3.960 -0.006 0.000 0.684 196 G C -1.980 172.731 174.900 -0.314 0.000 1.309 196 G CA -0.217 44.780 45.100 -0.172 0.000 0.950 196 G HN 0.437 nan 8.290 nan 0.000 0.587 197 D N -0.447 119.706 120.400 -0.412 0.000 2.443 197 D HA 0.613 5.249 4.640 -0.006 0.000 0.221 197 D C 0.255 176.218 176.300 -0.561 0.000 1.097 197 D CA -0.510 53.387 54.000 -0.172 0.000 0.865 197 D CB 0.252 41.067 40.800 0.025 0.000 1.034 197 D HN 0.387 nan 8.370 nan 0.000 0.511 198 Y N 2.055 122.313 120.300 -0.071 0.000 2.555 198 Y HA 0.269 4.816 4.550 -0.005 0.000 0.259 198 Y C 2.130 177.901 175.900 -0.214 0.000 1.179 198 Y CA -0.397 57.553 58.100 -0.251 0.000 1.230 198 Y CB 0.064 38.069 38.460 -0.758 0.000 1.146 198 Y HN 0.358 nan 8.280 nan 0.000 0.526 199 R N 0.662 121.107 120.500 -0.091 0.000 2.105 199 R HA -0.194 4.142 4.340 -0.006 0.000 0.239 199 R C 2.310 178.618 176.300 0.012 0.000 1.135 199 R CA 1.892 57.941 56.100 -0.085 0.000 0.967 199 R CB -0.078 30.071 30.300 -0.252 0.000 0.861 199 R HN 0.407 nan 8.270 nan 0.000 0.442 200 S N 0.053 115.746 115.700 -0.012 0.000 2.402 200 S HA -0.109 4.357 4.470 -0.006 0.000 0.229 200 S C 2.031 176.660 174.600 0.048 0.000 1.021 200 S CA 0.863 59.071 58.200 0.015 0.000 0.974 200 S CB -0.343 62.849 63.200 -0.014 0.000 0.800 200 S HN 0.350 nan 8.310 nan 0.000 0.484 201 L N 0.920 122.194 121.223 0.085 0.000 2.056 201 L HA -0.033 4.304 4.340 -0.006 0.000 0.207 201 L C 2.753 179.709 176.870 0.144 0.000 1.078 201 L CA 0.980 55.905 54.840 0.141 0.000 0.749 201 L CB -0.604 41.611 42.059 0.259 0.000 0.901 201 L HN 0.244 nan 8.230 nan 0.000 0.433 202 V N 0.357 120.362 119.914 0.152 0.000 2.287 202 V HA -0.329 3.788 4.120 -0.006 0.000 0.248 202 V C 2.312 178.475 176.094 0.114 0.000 1.053 202 V CA 1.970 64.368 62.300 0.163 0.000 1.027 202 V CB -0.359 31.577 31.823 0.188 0.000 0.646 202 V HN 0.332 nan 8.190 nan 0.000 0.447 203 I N 0.583 121.220 120.570 0.112 0.000 2.226 203 I HA -0.182 3.984 4.170 -0.006 0.000 0.245 203 I C 2.568 178.724 176.117 0.065 0.000 1.100 203 I CA 1.711 63.049 61.300 0.063 0.000 1.374 203 I CB -0.935 37.103 38.000 0.065 0.000 1.057 203 I HN 0.422 nan 8.210 nan 0.000 0.413 204 G N 1.053 109.877 108.800 0.040 0.000 2.402 204 G HA2 -0.163 3.794 3.960 -0.006 0.000 0.216 204 G HA3 -0.163 3.794 3.960 -0.006 0.000 0.216 204 G C 1.713 176.623 174.900 0.016 0.000 1.162 204 G CA 0.402 45.502 45.100 0.001 0.000 0.777 204 G HN 0.259 nan 8.290 nan 0.000 0.539 205 L N -0.230 121.002 121.223 0.015 0.000 2.046 205 L HA -0.096 4.241 4.340 -0.006 0.000 0.208 205 L C 2.922 179.750 176.870 -0.070 0.000 1.077 205 L CA 1.395 56.207 54.840 -0.047 0.000 0.747 205 L CB -0.361 41.685 42.059 -0.021 0.000 0.896 205 L HN 0.241 nan 8.230 nan 0.000 0.432 206 Q N -0.531 119.257 119.800 -0.019 0.000 2.079 206 Q HA -0.253 4.084 4.340 -0.006 0.000 0.200 206 Q C 2.119 178.110 176.000 -0.014 0.000 0.974 206 Q CA 1.723 57.504 55.803 -0.037 0.000 0.840 206 Q CB -0.453 28.261 28.738 -0.039 0.000 0.898 206 Q HN 0.437 nan 8.270 nan 0.000 0.430 207 Y N -0.246 119.992 120.300 -0.102 0.000 2.256 207 Y HA -0.147 4.399 4.550 -0.005 0.000 0.288 207 Y C 1.869 177.705 175.900 -0.106 0.000 1.155 207 Y CA 1.538 59.586 58.100 -0.088 0.000 1.203 207 Y CB -0.289 38.129 38.460 -0.070 0.000 0.980 207 Y HN 0.243 nan 8.280 nan 0.000 0.530 208 A N -0.854 121.991 122.820 0.040 0.000 2.208 208 A HA 0.289 4.606 4.320 -0.006 0.000 0.209 208 A C 1.896 179.328 177.584 -0.253 0.000 1.161 208 A CA 0.806 52.751 52.037 -0.153 0.000 0.782 208 A CB -1.206 17.535 19.000 -0.430 0.000 0.816 208 A HN 0.772 nan 8.150 nan 0.000 0.477 209 G N -0.428 108.268 108.800 -0.172 0.000 2.179 209 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.257 209 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.257 209 G C 0.063 174.839 174.900 -0.207 0.000 1.010 209 G CA 0.372 45.377 45.100 -0.160 0.000 0.736 209 G HN 0.550 nan 8.290 nan 0.000 0.513 210 I N 1.464 121.864 120.570 -0.283 0.000 2.452 210 I HA 0.238 4.404 4.170 -0.006 0.000 0.287 210 I C -1.572 174.358 176.117 -0.311 0.000 1.079 210 I CA -2.061 59.055 61.300 -0.306 0.000 1.387 210 I CB 0.776 38.562 38.000 -0.357 0.000 1.404 210 I HN -0.101 nan 8.210 nan 0.000 0.522 211 P HA 0.083 nan 4.420 nan 0.000 0.267 211 P C -0.502 176.192 177.300 -1.011 0.000 1.200 211 P CA 0.004 62.789 63.100 -0.524 0.000 0.772 211 P CB 0.822 32.288 31.700 -0.391 0.000 0.855 212 S N 1.695 116.919 115.700 -0.792 0.000 2.607 212 S HA 0.731 5.198 4.470 -0.006 0.000 0.273 212 S C -1.572 172.901 174.600 -0.213 0.000 1.148 212 S CA -0.683 57.132 58.200 -0.642 0.000 0.833 212 S CB 0.705 63.729 63.200 -0.294 0.000 1.130 212 S HN 0.260 nan 8.310 nan 0.000 0.470 213 I N 3.440 124.008 120.570 -0.005 0.000 2.497 213 I HA 0.337 4.503 4.170 -0.006 0.000 0.284 213 I C -0.671 175.449 176.117 0.005 0.000 1.060 213 I CA -0.750 60.604 61.300 0.090 0.000 1.071 213 I CB 1.922 40.041 38.000 0.199 0.000 1.216 213 I HN 0.562 nan 8.210 nan 0.000 0.442 214 N N 3.031 121.718 118.700 -0.022 0.000 2.317 214 N HA 0.177 4.913 4.740 -0.006 0.000 0.245 214 N C 0.101 175.618 175.510 0.011 0.000 1.294 214 N CA -0.208 52.843 53.050 0.001 0.000 0.924 214 N CB 0.653 39.121 38.487 -0.032 0.000 1.186 214 N HN 0.609 nan 8.380 nan 0.000 0.495 215 S N -0.352 115.378 115.700 0.049 0.000 2.563 215 S HA 0.027 4.494 4.470 -0.006 0.000 0.284 215 S C 1.661 176.300 174.600 0.065 0.000 1.331 215 S CA -0.434 57.798 58.200 0.053 0.000 1.047 215 S CB 0.099 63.368 63.200 0.116 0.000 0.859 215 S HN 0.445 nan 8.310 nan 0.000 0.514 216 L N 0.879 122.124 121.223 0.037 0.000 2.131 216 L HA -0.124 4.212 4.340 -0.006 0.000 0.210 216 L C 2.664 179.600 176.870 0.111 0.000 1.092 216 L CA 1.917 56.792 54.840 0.058 0.000 0.759 216 L CB -0.857 41.211 42.059 0.015 0.000 0.903 216 L HN 0.922 nan 8.230 nan 0.000 0.435 217 H N 0.298 119.391 119.070 0.038 0.000 2.319 217 H HA -0.183 4.370 4.556 -0.006 0.000 0.299 217 H C 2.473 177.869 175.328 0.113 0.000 1.092 217 H CA 1.981 58.061 56.048 0.054 0.000 1.302 217 H CB 0.048 29.842 29.762 0.053 0.000 1.373 217 H HN 0.360 nan 8.280 nan 0.000 0.497 218 S N -0.787 115.000 115.700 0.146 0.000 2.383 218 S HA -0.111 4.356 4.470 -0.006 0.000 0.227 218 S C 2.321 177.035 174.600 0.189 0.000 1.026 218 S CA 1.105 59.426 58.200 0.202 0.000 0.981 218 S CB -0.822 62.583 63.200 0.342 0.000 0.818 218 S HN 0.223 nan 8.310 nan 0.000 0.472 219 V N 1.020 121.010 119.914 0.127 0.000 2.287 219 V HA -0.170 3.946 4.120 -0.006 0.000 0.248 219 V C 2.283 178.476 176.094 0.165 0.000 1.053 219 V CA 2.206 64.588 62.300 0.138 0.000 1.027 219 V CB -1.047 30.849 31.823 0.122 0.000 0.646 219 V HN 0.648 nan 8.190 nan 0.000 0.447 220 Y N 1.417 121.698 120.300 -0.031 0.000 2.145 220 Y HA -0.208 4.339 4.550 -0.006 0.000 0.286 220 Y C 2.481 178.277 175.900 -0.175 0.000 1.145 220 Y CA 2.050 60.089 58.100 -0.102 0.000 1.148 220 Y CB -0.328 38.047 38.460 -0.142 0.000 0.981 220 Y HN 0.260 nan 8.280 nan 0.000 0.507 221 N N -0.520 118.092 118.700 -0.146 0.000 2.520 221 N HA -0.150 4.586 4.740 -0.006 0.000 0.185 221 N C 1.012 176.396 175.510 -0.210 0.000 1.068 221 N CA 0.816 53.614 53.050 -0.419 0.000 0.911 221 N CB -0.307 37.455 38.487 -1.209 0.000 0.961 221 N HN 0.339 nan 8.380 nan 0.000 0.446 222 F N 0.313 120.194 119.950 -0.115 0.000 2.797 222 F HA 0.068 4.591 4.527 -0.006 0.000 0.302 222 F C 1.960 177.854 175.800 0.157 0.000 1.130 222 F CA -0.059 58.031 58.000 0.149 0.000 1.387 222 F CB -0.035 39.093 39.000 0.213 0.000 1.107 222 F HN 0.034 nan 8.300 nan 0.000 0.577 223 C N -0.260 119.063 119.300 0.039 0.000 2.437 223 C HA -0.093 4.364 4.460 -0.006 0.000 0.283 223 C C 0.529 175.248 174.990 -0.451 0.000 1.424 223 C CA 0.606 59.521 59.018 -0.171 0.000 1.782 223 C CB -0.984 26.531 27.740 -0.374 0.000 1.833 223 C HN 0.188 nan 8.230 nan 0.000 0.532 224 D N 0.178 120.498 120.400 -0.132 0.000 2.462 224 D HA 0.121 4.757 4.640 -0.006 0.000 0.245 224 D C 0.449 176.945 176.300 0.327 0.000 1.122 224 D CA -0.245 53.808 54.000 0.088 0.000 0.864 224 D CB 0.941 41.762 40.800 0.034 0.000 1.098 224 D HN 0.308 nan 8.370 nan 0.000 0.541 225 K N 1.516 122.288 120.400 0.620 0.000 2.059 225 K HA -0.159 4.158 4.320 -0.006 0.000 0.212 225 K C -0.897 175.871 176.600 0.281 0.000 1.050 225 K CA 1.395 57.945 56.287 0.438 0.000 0.927 225 K CB -0.656 32.085 32.500 0.402 0.000 0.714 225 K HN 0.275 nan 8.250 nan 0.000 0.447 226 P HA -0.176 nan 4.420 nan 0.000 0.223 226 P C 0.834 178.161 177.300 0.045 0.000 1.151 226 P CA 0.794 63.941 63.100 0.078 0.000 0.787 226 P CB -0.141 31.506 31.700 -0.089 0.000 0.788 227 W N 0.240 121.459 121.300 -0.135 0.000 2.381 227 W HA -0.128 4.529 4.660 -0.005 0.000 0.301 227 W C 1.328 177.871 176.519 0.040 0.000 1.205 227 W CA 0.842 58.128 57.345 -0.098 0.000 1.285 227 W CB -0.354 29.047 29.460 -0.098 0.000 1.133 227 W HN -0.263 nan 8.180 nan 0.000 0.521 228 V N 0.874 120.859 119.914 0.118 0.000 2.427 228 V HA -0.315 3.801 4.120 -0.006 0.000 0.248 228 V C 1.994 178.024 176.094 -0.106 0.000 1.051 228 V CA 2.012 64.266 62.300 -0.077 0.000 1.048 228 V CB -1.280 30.381 31.823 -0.270 0.000 0.666 228 V HN 0.115 nan 8.190 nan 0.000 0.456 229 F N 1.347 121.230 119.950 -0.111 0.000 2.186 229 F HA -0.078 4.445 4.527 -0.005 0.000 0.299 229 F C 2.311 178.023 175.800 -0.146 0.000 1.090 229 F CA 1.111 59.058 58.000 -0.090 0.000 1.307 229 F CB -0.370 38.612 39.000 -0.030 0.000 1.019 229 F HN 0.082 nan 8.300 nan 0.000 0.489 230 A N -0.113 122.669 122.820 -0.063 0.000 1.978 230 A HA -0.148 4.169 4.320 -0.006 0.000 0.220 230 A C 1.507 178.890 177.584 -0.336 0.000 1.170 230 A CA 0.904 52.820 52.037 -0.201 0.000 0.636 230 A CB -0.614 18.210 19.000 -0.293 0.000 0.810 230 A HN 0.386 nan 8.150 nan 0.000 0.448 234 R N 0.809 121.201 120.500 -0.181 0.000 2.081 234 R HA -0.021 4.315 4.340 -0.006 0.000 0.235 234 R C 2.100 178.265 176.300 -0.225 0.000 1.131 234 R CA 1.931 57.920 56.100 -0.185 0.000 0.960 234 R CB -0.153 30.023 30.300 -0.207 0.000 0.856 234 R HN 0.531 nan 8.270 nan 0.000 0.436 235 L N -0.374 120.654 121.223 -0.326 0.000 2.056 235 L HA -0.173 4.163 4.340 -0.006 0.000 0.207 235 L C 2.654 179.228 176.870 -0.493 0.000 1.078 235 L CA 1.584 56.119 54.840 -0.509 0.000 0.749 235 L CB -0.742 40.799 42.059 -0.862 0.000 0.901 235 L HN 0.373 nan 8.230 nan 0.000 0.433 236 H N 0.583 119.412 119.070 -0.402 0.000 2.353 236 H HA -0.173 4.379 4.556 -0.006 0.000 0.300 236 H C 2.271 177.556 175.328 -0.071 0.000 1.090 236 H CA 1.661 57.674 56.048 -0.059 0.000 1.327 236 H CB 0.080 29.900 29.762 0.098 0.000 1.383 236 H HN 0.013 nan 8.280 nan 0.000 0.508 237 K N 0.632 120.900 120.400 -0.219 0.000 2.057 237 K HA -0.165 4.151 4.320 -0.006 0.000 0.207 237 K C 2.263 178.739 176.600 -0.207 0.000 1.049 237 K CA 1.492 57.632 56.287 -0.247 0.000 0.931 237 K CB -0.115 32.298 32.500 -0.146 0.000 0.714 237 K HN 0.339 nan 8.250 nan 0.000 0.440 238 K N 0.673 120.962 120.400 -0.185 0.000 2.007 238 K HA -0.083 4.234 4.320 -0.006 0.000 0.206 238 K C 2.272 178.795 176.600 -0.129 0.000 1.047 238 K CA 0.931 57.128 56.287 -0.150 0.000 0.937 238 K CB -0.057 32.349 32.500 -0.156 0.000 0.718 238 K HN 0.085 nan 8.250 nan 0.000 0.438 239 L N 0.211 121.349 121.223 -0.141 0.000 2.156 239 L HA 0.056 4.393 4.340 -0.006 0.000 0.208 239 L C 0.987 177.851 176.870 -0.009 0.000 1.095 239 L CA 0.568 55.373 54.840 -0.058 0.000 0.770 239 L CB -0.464 41.575 42.059 -0.033 0.000 0.914 239 L HN 0.555 nan 8.230 nan 0.000 0.439 240 G N -0.934 107.830 108.800 -0.061 0.000 2.712 240 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.686 240 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.686 240 G C 0.343 175.303 174.900 0.099 0.000 1.321 240 G CA -0.283 44.781 45.100 -0.059 0.000 0.813 240 G HN -0.001 nan 8.290 nan 0.000 0.599 241 T N 0.759 115.383 114.554 0.116 0.000 2.759 241 T HA -0.088 4.259 4.350 -0.006 0.000 0.269 241 T C 2.121 176.912 174.700 0.151 0.000 1.042 241 T CA 2.034 64.262 62.100 0.213 0.000 1.140 241 T CB -0.171 68.794 68.868 0.162 0.000 0.864 241 T HN 0.593 nan 8.240 nan 0.000 0.455 242 E N 0.997 121.265 120.200 0.113 0.000 2.204 242 E HA -0.090 4.256 4.350 -0.006 0.000 0.195 242 E C 2.160 178.860 176.600 0.167 0.000 0.990 242 E CA 0.863 57.328 56.400 0.108 0.000 0.821 242 E CB -0.070 29.671 29.700 0.068 0.000 0.750 242 E HN 0.549 nan 8.360 nan 0.000 0.477 243 E N -1.047 119.279 120.200 0.210 0.000 2.244 243 E HA 0.073 4.419 4.350 -0.006 0.000 0.196 243 E C 0.033 176.957 176.600 0.538 0.000 0.939 243 E CA 0.072 56.649 56.400 0.294 0.000 0.884 243 E CB 0.388 30.213 29.700 0.209 0.000 0.850 243 E HN 0.086 nan 8.360 nan 0.000 0.481 244 F N 2.827 122.910 119.950 0.222 0.000 2.959 244 F HA 0.270 4.793 4.527 -0.006 0.000 0.379 244 F C -2.476 173.306 175.800 -0.030 0.000 1.215 244 F CA -2.330 55.719 58.000 0.082 0.000 1.190 244 F CB 1.789 40.835 39.000 0.076 0.000 1.574 244 F HN -0.257 nan 8.300 nan 0.000 0.575 245 P HA 0.057 nan 4.420 nan 0.000 0.237 245 P C -0.367 176.592 177.300 -0.569 0.000 1.788 245 P CA 0.005 62.911 63.100 -0.322 0.000 1.061 245 P CB 0.507 32.041 31.700 -0.276 0.000 1.967 246 L N 3.521 124.350 121.223 -0.656 0.000 2.410 246 L HA 0.194 4.531 4.340 -0.006 0.000 0.273 246 L C 0.508 177.170 176.870 -0.346 0.000 1.152 246 L CA -0.576 53.902 54.840 -0.603 0.000 0.855 246 L CB 0.202 41.886 42.059 -0.625 0.000 1.129 246 L HN 0.175 nan 8.230 nan 0.000 0.463 247 I N 4.217 124.724 120.570 -0.104 0.000 2.815 247 I HA -0.090 4.077 4.170 -0.006 0.000 0.291 247 I C 0.507 176.664 176.117 0.067 0.000 1.209 247 I CA 0.077 61.399 61.300 0.036 0.000 1.431 247 I CB 0.474 38.506 38.000 0.053 0.000 1.351 247 I HN 0.799 nan 8.210 nan 0.000 0.585 248 N N 6.847 125.574 118.700 0.045 0.000 2.819 248 N HA 0.029 4.766 4.740 -0.006 0.000 0.284 248 N C -0.352 175.181 175.510 0.038 0.000 1.196 248 N CA -0.041 53.042 53.050 0.054 0.000 1.114 248 N CB 0.144 38.656 38.487 0.042 0.000 1.437 248 N HN 0.582 nan 8.380 nan 0.000 0.518 249 Q N 0.783 120.611 119.800 0.046 0.000 2.312 249 Q HA 0.281 4.617 4.340 -0.006 0.000 0.236 249 Q C -0.734 175.252 176.000 -0.023 0.000 0.965 249 Q CA -0.109 55.653 55.803 -0.067 0.000 0.894 249 Q CB 0.780 29.292 28.738 -0.378 0.000 1.225 249 Q HN 0.355 nan 8.270 nan 0.000 0.478 250 T N 2.938 117.469 114.554 -0.038 0.000 2.848 250 T HA 0.390 4.737 4.350 -0.006 0.000 0.285 250 T C -1.378 173.270 174.700 -0.086 0.000 0.995 250 T CA -0.409 61.643 62.100 -0.080 0.000 0.970 250 T CB 0.478 69.275 68.868 -0.119 0.000 0.976 250 T HN 0.433 nan 8.240 nan 0.000 0.441 251 F N 3.421 123.214 119.950 -0.262 0.000 2.421 251 F HA 0.642 5.165 4.527 -0.005 0.000 0.337 251 F C -1.509 174.098 175.800 -0.322 0.000 1.105 251 F CA -1.139 56.755 58.000 -0.176 0.000 1.049 251 F CB 0.764 39.707 39.000 -0.096 0.000 1.139 251 F HN 0.504 nan 8.300 nan 0.000 0.479 252 Y N 7.248 127.093 120.300 -0.758 0.000 2.338 252 Y HA 0.347 4.893 4.550 -0.005 0.000 0.328 252 Y C -1.968 173.424 175.900 -0.847 0.000 0.965 252 Y CA -2.006 55.771 58.100 -0.539 0.000 1.208 252 Y CB 1.467 39.790 38.460 -0.228 0.000 1.132 252 Y HN 0.461 nan 8.280 nan 0.000 0.469 253 P HA -0.121 nan 4.420 nan 0.000 0.216 253 P C -0.261 177.035 177.300 -0.006 0.000 1.153 253 P CA 1.296 64.310 63.100 -0.144 0.000 0.844 253 P CB 0.505 32.265 31.700 0.100 0.000 0.787 254 N N -1.469 117.224 118.700 -0.012 0.000 2.369 254 N HA 0.005 4.741 4.740 -0.006 0.000 0.287 254 N C 1.125 176.570 175.510 -0.108 0.000 1.067 254 N CA -0.350 52.676 53.050 -0.039 0.000 0.888 254 N CB 0.669 39.108 38.487 -0.080 0.000 1.616 254 N HN 0.069 nan 8.380 nan 0.000 0.482 255 H N 3.149 122.183 119.070 -0.060 0.000 2.407 255 H HA -0.268 4.285 4.556 -0.005 0.000 0.293 255 H C 1.222 176.482 175.328 -0.113 0.000 1.122 255 H CA 1.957 57.922 56.048 -0.138 0.000 1.232 255 H CB 0.006 29.681 29.762 -0.145 0.000 1.361 255 H HN 0.699 nan 8.280 nan 0.000 0.498 256 K N 1.643 121.612 120.400 -0.719 0.000 2.081 256 K HA -0.243 4.073 4.320 -0.006 0.000 0.222 256 K C 1.294 177.844 176.600 -0.083 0.000 1.055 256 K CA 2.429 58.510 56.287 -0.342 0.000 0.954 256 K CB -0.080 32.245 32.500 -0.291 0.000 0.732 256 K HN 0.724 nan 8.250 nan 0.000 0.458 260 S N -0.621 115.252 115.700 0.288 0.000 2.697 260 S HA 0.762 5.228 4.470 -0.006 0.000 0.289 260 S C -0.805 173.662 174.600 -0.222 0.000 1.149 260 S CA -0.521 57.741 58.200 0.103 0.000 0.850 260 S CB 2.563 65.794 63.200 0.052 0.000 1.151 260 S HN 0.073 nan 8.310 nan 0.000 0.491 261 S N 1.130 116.440 115.700 -0.649 0.000 2.478 261 S HA 0.407 4.873 4.470 -0.006 0.000 0.312 261 S C 1.216 175.471 174.600 -0.576 0.000 1.094 261 S CA -0.378 57.386 58.200 -0.726 0.000 1.081 261 S CB 1.409 63.885 63.200 -1.208 0.000 1.007 261 S HN 0.923 nan 8.310 nan 0.000 0.475 262 T N -0.119 114.244 114.554 -0.319 0.000 2.896 262 T HA -0.095 4.251 4.350 -0.006 0.000 0.270 262 T C 0.928 175.475 174.700 -0.255 0.000 1.104 262 T CA 1.629 63.602 62.100 -0.213 0.000 1.115 262 T CB -0.728 68.068 68.868 -0.120 0.000 0.843 262 T HN 0.826 nan 8.240 nan 0.000 0.523 263 T N -2.461 111.824 114.554 -0.449 0.000 2.693 263 T HA 0.612 4.958 4.350 -0.006 0.000 0.304 263 T C -1.997 172.282 174.700 -0.702 0.000 1.471 263 T CA -1.257 60.622 62.100 -0.368 0.000 0.993 263 T CB 1.359 70.126 68.868 -0.170 0.000 1.554 263 T HN 0.160 nan 8.240 nan 0.000 0.496 264 Y N 0.004 120.262 120.300 -0.070 0.000 2.571 264 Y HA 0.681 5.228 4.550 -0.006 0.000 0.341 264 Y C -2.230 173.663 175.900 -0.011 0.000 1.076 264 Y CA -1.673 56.390 58.100 -0.063 0.000 1.029 264 Y CB 1.379 39.789 38.460 -0.083 0.000 1.308 264 Y HN 0.716 nan 8.280 nan 0.000 0.461 265 P HA 0.381 nan 4.420 nan 0.000 0.275 265 P C -1.295 176.061 177.300 0.095 0.000 1.266 265 P CA -0.381 62.813 63.100 0.157 0.000 0.793 265 P CB 1.865 33.554 31.700 -0.018 0.000 1.074 266 V N 0.291 120.257 119.914 0.087 0.000 2.760 266 V HA 0.290 4.407 4.120 -0.006 0.000 0.309 266 V C -0.836 175.321 176.094 0.105 0.000 1.077 266 V CA -0.855 61.468 62.300 0.039 0.000 0.910 266 V CB 2.281 34.039 31.823 -0.107 0.000 1.008 266 V HN 0.274 nan 8.190 nan 0.000 0.424 267 V N 7.170 127.152 119.914 0.114 0.000 2.383 267 V HA 0.423 4.539 4.120 -0.006 0.000 0.275 267 V C -0.033 176.123 176.094 0.104 0.000 1.036 267 V CA -0.404 61.962 62.300 0.109 0.000 0.889 267 V CB 1.513 33.414 31.823 0.131 0.000 0.985 267 V HN 0.657 nan 8.190 nan 0.000 0.459 268 V N 6.477 126.454 119.914 0.104 0.000 2.370 268 V HA 0.410 4.526 4.120 -0.006 0.000 0.279 268 V C 0.302 176.429 176.094 0.055 0.000 1.029 268 V CA -0.646 61.715 62.300 0.101 0.000 0.870 268 V CB 1.131 33.012 31.823 0.097 0.000 0.984 268 V HN 0.844 nan 8.190 nan 0.000 0.451 272 H N 0.455 119.461 119.070 -0.106 0.000 2.792 272 H HA 0.800 5.352 4.556 -0.006 0.000 0.298 272 H C -0.211 174.907 175.328 -0.348 0.000 1.042 272 H CA 0.416 56.440 56.048 -0.039 0.000 1.300 272 H CB 0.677 30.549 29.762 0.184 0.000 1.431 272 H HN 0.776 nan 8.280 nan 0.000 0.496 273 A N 4.677 127.143 122.820 -0.591 0.000 2.469 273 A HA 0.632 4.948 4.320 -0.006 0.000 0.299 273 A C -1.244 175.874 177.584 -0.778 0.000 1.098 273 A CA -0.783 50.831 52.037 -0.706 0.000 0.737 273 A CB 1.475 20.269 19.000 -0.343 0.000 1.312 273 A HN 0.810 nan 8.150 nan 0.000 0.414 274 H N -0.406 118.491 119.070 -0.288 0.000 2.907 274 H HA 0.549 5.102 4.556 -0.006 0.000 0.361 274 H C 0.230 175.450 175.328 -0.181 0.000 1.194 274 H CA -0.230 55.642 56.048 -0.293 0.000 1.152 274 H CB 1.561 30.956 29.762 -0.612 0.000 1.867 274 H HN 0.866 nan 8.280 nan 0.000 0.561 275 S N -0.767 114.950 115.700 0.030 0.000 3.445 275 S HA -0.166 4.300 4.470 -0.006 0.000 0.319 275 S C 0.829 175.436 174.600 0.011 0.000 1.209 275 S CA 1.229 59.446 58.200 0.028 0.000 0.934 275 S CB -1.485 61.728 63.200 0.021 0.000 0.999 275 S HN 1.502 nan 8.310 nan 0.000 0.582 279 K N 0.515 120.896 120.400 -0.032 0.000 2.110 279 K HA 0.756 5.073 4.320 -0.006 0.000 0.263 279 K C -1.147 175.449 176.600 -0.007 0.000 0.975 279 K CA -0.711 55.571 56.287 -0.007 0.000 0.895 279 K CB 2.958 35.462 32.500 0.008 0.000 1.060 279 K HN -0.058 nan 8.250 nan 0.000 0.448 280 V N 2.774 122.692 119.914 0.006 0.000 2.610 280 V HA 0.145 4.262 4.120 -0.006 0.000 0.298 280 V C -0.878 175.225 176.094 0.017 0.000 1.067 280 V CA -0.893 61.408 62.300 0.001 0.000 0.894 280 V CB 1.882 33.702 31.823 -0.006 0.000 1.015 280 V HN 0.656 nan 8.190 nan 0.000 0.432 281 K N 3.807 124.198 120.400 -0.016 0.000 2.258 281 K HA 0.658 4.974 4.320 -0.006 0.000 0.284 281 K C -1.118 175.471 176.600 -0.019 0.000 1.051 281 K CA -0.274 55.983 56.287 -0.049 0.000 0.923 281 K CB 1.344 33.746 32.500 -0.163 0.000 1.046 281 K HN 0.470 nan 8.250 nan 0.000 0.474 282 V N 5.048 124.989 119.914 0.045 0.000 2.376 282 V HA 0.081 4.198 4.120 -0.006 0.000 0.287 282 V C -0.125 176.034 176.094 0.109 0.000 1.015 282 V CA -0.685 61.677 62.300 0.103 0.000 0.834 282 V CB 1.376 33.354 31.823 0.257 0.000 1.001 282 V HN 0.842 nan 8.190 nan 0.000 0.428 283 D N 3.309 123.715 120.400 0.010 0.000 2.363 283 D HA 0.030 4.667 4.640 -0.006 0.000 0.220 283 D C 0.471 176.689 176.300 -0.138 0.000 0.994 283 D CA 0.806 54.793 54.000 -0.021 0.000 0.890 283 D CB 0.262 41.026 40.800 -0.058 0.000 0.906 283 D HN 0.802 nan 8.370 nan 0.000 0.530 284 N N -1.758 116.756 118.700 -0.309 0.000 2.823 284 N HA 0.044 4.781 4.740 -0.006 0.000 0.251 284 N C 0.307 175.291 175.510 -0.877 0.000 1.392 284 N CA -0.654 51.947 53.050 -0.748 0.000 0.864 284 N CB 1.194 39.474 38.487 -0.345 0.000 1.481 284 N HN -0.400 nan 8.380 nan 0.000 0.508 285 Q N 0.155 119.306 119.800 -1.081 0.000 2.118 285 Q HA -0.246 4.091 4.340 -0.006 0.000 0.211 285 Q C 0.932 176.792 176.000 -0.235 0.000 0.998 285 Q CA 2.432 57.906 55.803 -0.549 0.000 0.872 285 Q CB -0.625 27.811 28.738 -0.505 0.000 0.925 285 Q HN 0.817 nan 8.270 nan 0.000 0.414 286 H N -0.709 118.311 119.070 -0.084 0.000 2.321 286 H HA -0.072 4.480 4.556 -0.006 0.000 0.300 286 H C 1.596 176.916 175.328 -0.012 0.000 1.087 286 H CA 1.281 57.311 56.048 -0.031 0.000 1.319 286 H CB -0.054 29.677 29.762 -0.052 0.000 1.379 286 H HN 0.344 nan 8.280 nan 0.000 0.501 287 D N 0.183 120.632 120.400 0.082 0.000 2.178 287 D HA -0.155 4.482 4.640 -0.006 0.000 0.201 287 D C 1.817 178.166 176.300 0.083 0.000 0.980 287 D CA 0.654 54.686 54.000 0.052 0.000 0.842 287 D CB -0.432 40.382 40.800 0.023 0.000 0.948 287 D HN 0.249 nan 8.370 nan 0.000 0.472 288 F N 1.571 121.504 119.950 -0.028 0.000 2.102 288 F HA -0.172 4.352 4.527 -0.004 0.000 0.298 288 F C 2.184 177.982 175.800 -0.004 0.000 1.105 288 F CA 1.492 59.509 58.000 0.028 0.000 1.239 288 F CB -0.323 38.765 39.000 0.146 0.000 0.991 288 F HN -0.089 nan 8.300 nan 0.000 0.474 289 Q N -0.149 119.638 119.800 -0.023 0.000 2.226 289 Q HA -0.197 4.139 4.340 -0.006 0.000 0.204 289 Q C 1.717 177.626 176.000 -0.151 0.000 0.975 289 Q CA 1.557 57.285 55.803 -0.125 0.000 0.866 289 Q CB -0.246 28.498 28.738 0.010 0.000 0.915 289 Q HN 0.428 nan 8.270 nan 0.000 0.440 290 D N 0.448 120.791 120.400 -0.096 0.000 2.097 290 D HA -0.116 4.520 4.640 -0.006 0.000 0.197 290 D C 1.774 177.988 176.300 -0.144 0.000 0.984 290 D CA 0.851 54.794 54.000 -0.095 0.000 0.826 290 D CB -0.055 40.712 40.800 -0.054 0.000 0.973 290 D HN 0.161 nan 8.370 nan 0.000 0.460 291 I N 1.283 121.753 120.570 -0.168 0.000 2.361 291 I HA -0.168 3.999 4.170 -0.006 0.000 0.251 291 I C 2.389 178.338 176.117 -0.279 0.000 1.133 291 I CA 0.567 61.752 61.300 -0.191 0.000 1.413 291 I CB -1.214 36.696 38.000 -0.150 0.000 1.073 291 I HN -0.120 nan 8.210 nan 0.000 0.424 292 A N 0.584 123.161 122.820 -0.404 0.000 1.940 292 A HA -0.180 4.136 4.320 -0.006 0.000 0.219 292 A C 2.580 179.988 177.584 -0.294 0.000 1.176 292 A CA 2.139 53.925 52.037 -0.419 0.000 0.631 292 A CB -0.659 18.047 19.000 -0.491 0.000 0.814 292 A HN 0.433 nan 8.150 nan 0.000 0.446 293 S N -0.545 115.005 115.700 -0.249 0.000 2.383 293 S HA -0.094 4.372 4.470 -0.006 0.000 0.227 293 S C 1.830 176.291 174.600 -0.231 0.000 1.026 293 S CA 1.259 59.316 58.200 -0.239 0.000 0.981 293 S CB -0.373 62.725 63.200 -0.170 0.000 0.818 293 S HN 0.336 nan 8.310 nan 0.000 0.472 294 V N 1.600 121.401 119.914 -0.188 0.000 2.407 294 V HA -0.114 4.002 4.120 -0.006 0.000 0.248 294 V C 2.260 178.255 176.094 -0.165 0.000 1.055 294 V CA 1.252 63.459 62.300 -0.156 0.000 1.049 294 V CB -0.632 31.115 31.823 -0.127 0.000 0.662 294 V HN 0.338 nan 8.190 nan 0.000 0.455 295 V N 0.285 120.088 119.914 -0.186 0.000 2.427 295 V HA -0.218 3.898 4.120 -0.006 0.000 0.248 295 V C 2.668 178.662 176.094 -0.167 0.000 1.051 295 V CA 1.808 64.013 62.300 -0.158 0.000 1.048 295 V CB -1.019 30.710 31.823 -0.156 0.000 0.666 295 V HN 0.560 nan 8.190 nan 0.000 0.456 296 A N -0.137 122.487 122.820 -0.327 0.000 1.933 296 A HA -0.117 4.199 4.320 -0.006 0.000 0.218 296 A C 2.089 179.520 177.584 -0.254 0.000 1.175 296 A CA 1.518 53.224 52.037 -0.550 0.000 0.628 296 A CB -0.495 17.851 19.000 -1.089 0.000 0.814 296 A HN 0.524 nan 8.150 nan 0.000 0.444 297 L N 0.353 121.453 121.223 -0.206 0.000 2.622 297 L HA -0.062 4.275 4.340 -0.006 0.000 0.233 297 L C 2.376 179.187 176.870 -0.099 0.000 1.156 297 L CA 1.282 56.043 54.840 -0.132 0.000 0.866 297 L CB -0.525 41.461 42.059 -0.121 0.000 0.980 297 L HN 0.654 nan 8.230 nan 0.000 0.448 298 T N -4.623 109.870 114.554 -0.101 0.000 3.057 298 T HA 0.027 4.373 4.350 -0.006 0.000 0.254 298 T C 0.974 175.633 174.700 -0.068 0.000 1.094 298 T CA -0.216 61.831 62.100 -0.088 0.000 1.088 298 T CB 0.024 68.829 68.868 -0.105 0.000 0.934 298 T HN 0.186 nan 8.240 nan 0.000 0.497 299 K N 0.839 121.212 120.400 -0.044 0.000 3.071 299 K HA -0.143 4.174 4.320 -0.006 0.000 0.265 299 K C -0.073 176.512 176.600 -0.024 0.000 1.060 299 K CA 0.843 57.123 56.287 -0.012 0.000 0.767 299 K CB -2.219 30.272 32.500 -0.015 0.000 1.241 299 K HN 0.583 nan 8.250 nan 0.000 0.486 300 T N -1.142 113.379 114.554 -0.055 0.000 2.821 300 T HA 0.475 4.822 4.350 -0.006 0.000 0.306 300 T C -0.941 173.682 174.700 -0.129 0.000 1.313 300 T CA -0.961 61.060 62.100 -0.130 0.000 1.012 300 T CB 0.772 69.478 68.868 -0.269 0.000 1.298 300 T HN 0.225 nan 8.240 nan 0.000 0.502 301 Y N 1.299 121.616 120.300 0.028 0.000 2.279 301 Y HA 0.713 5.260 4.550 -0.005 0.000 0.350 301 Y C 0.032 175.913 175.900 -0.031 0.000 1.288 301 Y CA -0.478 57.580 58.100 -0.071 0.000 1.547 301 Y CB -0.062 38.334 38.460 -0.106 0.000 1.381 301 Y HN 0.856 nan 8.280 nan 0.000 0.630 302 A N 0.305 123.247 122.820 0.204 0.000 2.610 302 A HA 0.722 5.038 4.320 -0.006 0.000 0.291 302 A C -0.754 176.959 177.584 0.216 0.000 1.086 302 A CA -0.380 51.774 52.037 0.194 0.000 0.677 302 A CB 0.913 19.948 19.000 0.060 0.000 1.278 302 A HN 1.289 nan 8.150 nan 0.000 0.414 303 T N -1.282 113.401 114.554 0.216 0.000 2.916 303 T HA 0.855 5.202 4.350 -0.006 0.000 0.292 303 T C -0.270 174.538 174.700 0.180 0.000 1.055 303 T CA -0.029 62.184 62.100 0.189 0.000 1.009 303 T CB 1.600 70.520 68.868 0.086 0.000 1.118 303 T HN 1.896 nan 8.240 nan 0.000 0.497 304 T N -0.933 113.735 114.554 0.191 0.000 2.893 304 T HA 0.758 5.105 4.350 -0.006 0.000 0.293 304 T C -1.155 173.585 174.700 0.067 0.000 1.027 304 T CA -0.837 61.367 62.100 0.173 0.000 0.988 304 T CB 1.933 70.982 68.868 0.302 0.000 1.043 304 T HN 1.041 nan 8.240 nan 0.000 0.461 305 E N 1.478 121.698 120.200 0.034 0.000 2.356 305 E HA 0.551 4.897 4.350 -0.006 0.000 0.275 305 E C -3.288 173.309 176.600 -0.005 0.000 0.904 305 E CA -2.648 53.746 56.400 -0.008 0.000 0.757 305 E CB 1.736 31.414 29.700 -0.037 0.000 1.232 305 E HN 0.298 nan 8.360 nan 0.000 0.442 306 P HA 0.002 nan 4.420 nan 0.000 0.266 306 P C -0.994 176.315 177.300 0.014 0.000 1.195 306 P CA -0.063 63.017 63.100 -0.033 0.000 0.768 306 P CB 0.140 31.803 31.700 -0.062 0.000 0.838 307 F N 4.303 124.201 119.950 -0.087 0.000 2.443 307 F HA 0.278 4.802 4.527 -0.006 0.000 0.353 307 F C -0.241 175.488 175.800 -0.118 0.000 1.101 307 F CA -0.247 57.706 58.000 -0.079 0.000 1.226 307 F CB 0.209 39.184 39.000 -0.040 0.000 1.140 307 F HN 0.109 nan 8.300 nan 0.000 0.557 308 I N 5.582 125.618 120.570 -0.890 0.000 2.330 308 I HA 0.111 4.277 4.170 -0.006 0.000 0.289 308 I C -0.357 175.113 176.117 -1.078 0.000 1.001 308 I CA -0.599 60.208 61.300 -0.821 0.000 1.193 308 I CB 0.857 38.422 38.000 -0.726 0.000 1.345 308 I HN 0.479 nan 8.210 nan 0.000 0.461 309 D N 6.220 126.238 120.400 -0.636 0.000 2.383 309 D HA 0.368 5.004 4.640 -0.006 0.000 0.245 309 D C 0.052 176.191 176.300 -0.269 0.000 1.263 309 D CA 0.087 53.866 54.000 -0.368 0.000 0.936 309 D CB 0.657 41.406 40.800 -0.084 0.000 1.053 309 D HN 0.622 nan 8.370 nan 0.000 0.507 310 A N 3.822 126.483 122.820 -0.266 0.000 2.304 310 A HA 0.295 4.612 4.320 -0.006 0.000 0.301 310 A C 1.260 178.812 177.584 -0.054 0.000 1.132 310 A CA -0.508 51.422 52.037 -0.177 0.000 0.819 310 A CB 0.948 19.835 19.000 -0.189 0.000 1.094 310 A HN 0.540 nan 8.150 nan 0.000 0.492 311 K N -0.364 120.017 120.400 -0.032 0.000 2.116 311 K HA 0.094 4.410 4.320 -0.006 0.000 0.203 311 K C -0.448 176.288 176.600 0.228 0.000 1.052 311 K CA 1.432 57.789 56.287 0.116 0.000 0.952 311 K CB -0.052 32.587 32.500 0.233 0.000 0.729 311 K HN 0.803 nan 8.250 nan 0.000 0.446 312 Y N -2.094 118.285 120.300 0.132 0.000 2.741 312 Y HA 0.412 4.958 4.550 -0.006 0.000 0.339 312 Y C -1.946 174.024 175.900 0.117 0.000 1.226 312 Y CA -1.892 56.273 58.100 0.108 0.000 1.072 312 Y CB 0.720 39.238 38.460 0.097 0.000 1.331 312 Y HN -0.266 nan 8.280 nan 0.000 0.453 313 D N 0.680 121.277 120.400 0.328 0.000 2.228 313 D HA 0.711 5.348 4.640 -0.006 0.000 0.247 313 D C -1.121 175.372 176.300 0.321 0.000 0.995 313 D CA -0.401 53.733 54.000 0.224 0.000 0.903 313 D CB 2.411 43.300 40.800 0.148 0.000 1.205 313 D HN 0.558 nan 8.370 nan 0.000 0.459 314 V N 1.246 121.300 119.914 0.233 0.000 2.760 314 V HA 0.524 4.641 4.120 -0.006 0.000 0.309 314 V C -0.467 175.693 176.094 0.110 0.000 1.077 314 V CA -0.874 61.536 62.300 0.183 0.000 0.910 314 V CB 2.317 34.232 31.823 0.153 0.000 1.008 314 V HN 0.385 nan 8.190 nan 0.000 0.424 315 R N 3.580 124.144 120.500 0.106 0.000 2.483 315 R HA 0.680 5.016 4.340 -0.006 0.000 0.303 315 R C -1.712 174.647 176.300 0.099 0.000 0.987 315 R CA -0.587 55.582 56.100 0.116 0.000 0.881 315 R CB 1.419 31.809 30.300 0.150 0.000 1.177 315 R HN 0.717 nan 8.270 nan 0.000 0.451 316 I N 5.270 125.883 120.570 0.071 0.000 2.312 316 I HA 0.177 4.343 4.170 -0.006 0.000 0.290 316 I C 0.143 176.349 176.117 0.149 0.000 1.008 316 I CA -0.361 60.984 61.300 0.075 0.000 1.226 316 I CB 1.644 39.674 38.000 0.050 0.000 1.371 316 I HN 0.525 nan 8.210 nan 0.000 0.468 317 Q N 6.146 126.040 119.800 0.158 0.000 2.248 317 Q HA 0.646 4.983 4.340 -0.006 0.000 0.263 317 Q C -0.930 175.124 176.000 0.091 0.000 1.007 317 Q CA -1.159 54.727 55.803 0.138 0.000 0.877 317 Q CB 2.593 31.421 28.738 0.150 0.000 1.315 317 Q HN 0.446 nan 8.270 nan 0.000 0.454 318 K N 2.379 122.788 120.400 0.014 0.000 2.601 318 K HA 0.429 4.746 4.320 -0.006 0.000 0.249 318 K C -1.822 174.706 176.600 -0.120 0.000 0.966 318 K CA -0.446 55.747 56.287 -0.156 0.000 0.827 318 K CB 1.270 33.667 32.500 -0.172 0.000 1.178 318 K HN 0.788 nan 8.250 nan 0.000 0.437 319 I N 4.772 125.254 120.570 -0.146 0.000 2.420 319 I HA 0.287 4.453 4.170 -0.006 0.000 0.282 319 I C 0.876 176.924 176.117 -0.116 0.000 1.019 319 I CA -0.199 61.050 61.300 -0.085 0.000 1.130 319 I CB 1.363 39.340 38.000 -0.038 0.000 1.262 319 I HN 1.058 nan 8.210 nan 0.000 0.454 320 G N 5.745 114.488 108.800 -0.095 0.000 2.602 320 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.310 320 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.310 320 G C 0.539 175.350 174.900 -0.148 0.000 1.183 320 G CA 0.078 45.129 45.100 -0.083 0.000 0.979 320 G HN 0.514 nan 8.290 nan 0.000 0.545 321 Q N 1.429 121.149 119.800 -0.132 0.000 2.172 321 Q HA 0.235 4.572 4.340 -0.006 0.000 0.217 321 Q C 0.577 176.466 176.000 -0.184 0.000 0.832 321 Q CA -0.104 55.609 55.803 -0.149 0.000 1.010 321 Q CB 0.208 28.942 28.738 -0.005 0.000 1.133 321 Q HN 0.598 nan 8.270 nan 0.000 0.489 322 N N 0.419 118.982 118.700 -0.227 0.000 2.419 322 N HA 0.183 4.919 4.740 -0.006 0.000 0.277 322 N C -1.357 174.035 175.510 -0.196 0.000 1.006 322 N CA -0.081 52.905 53.050 -0.106 0.000 0.923 322 N CB 0.716 39.176 38.487 -0.044 0.000 1.140 322 N HN -0.141 nan 8.380 nan 0.000 0.488 323 Y N 1.797 122.101 120.300 0.008 0.000 2.446 323 Y HA 0.484 5.031 4.550 -0.006 0.000 0.338 323 Y C 0.150 176.040 175.900 -0.016 0.000 1.055 323 Y CA -0.635 57.472 58.100 0.013 0.000 1.101 323 Y CB 1.755 40.225 38.460 0.016 0.000 1.221 323 Y HN 0.236 nan 8.280 nan 0.000 0.460 324 K N 1.273 121.759 120.400 0.144 0.000 2.523 324 K HA 0.840 5.156 4.320 -0.006 0.000 0.257 324 K C -1.637 174.948 176.600 -0.025 0.000 0.932 324 K CA -0.985 55.295 56.287 -0.011 0.000 0.812 324 K CB 2.600 35.078 32.500 -0.037 0.000 1.326 324 K HN 0.721 nan 8.250 nan 0.000 0.433 325 A N 2.630 125.358 122.820 -0.153 0.000 2.343 325 A HA 0.717 5.034 4.320 -0.006 0.000 0.308 325 A C -1.716 175.722 177.584 -0.243 0.000 1.092 325 A CA -0.448 51.525 52.037 -0.107 0.000 0.751 325 A CB 0.507 19.487 19.000 -0.033 0.000 1.203 325 A HN 0.612 nan 8.150 nan 0.000 0.452 345 E N 2.190 122.502 120.200 0.186 0.000 2.263 345 E HA 0.277 4.624 4.350 -0.006 0.000 0.268 345 E C -1.110 175.603 176.600 0.188 0.000 0.884 345 E CA -0.451 56.044 56.400 0.158 0.000 0.766 345 E CB 2.224 31.957 29.700 0.055 0.000 1.196 345 E HN 0.446 nan 8.360 nan 0.000 0.416 346 Q N 4.766 124.651 119.800 0.143 0.000 2.286 346 Q HA 0.306 4.643 4.340 -0.006 0.000 0.267 346 Q C -0.263 175.688 176.000 -0.083 0.000 1.028 346 Q CA -0.244 55.482 55.803 -0.128 0.000 0.901 346 Q CB 0.308 28.937 28.738 -0.181 0.000 1.183 346 Q HN 0.650 nan 8.270 nan 0.000 0.392 347 I N 0.510 121.021 120.570 -0.098 0.000 2.750 347 I HA 0.802 4.969 4.170 -0.006 0.000 0.308 347 I C -0.053 176.045 176.117 -0.031 0.000 1.016 347 I CA -1.169 60.105 61.300 -0.042 0.000 1.098 347 I CB 1.540 39.536 38.000 -0.006 0.000 1.279 347 I HN 0.628 nan 8.210 nan 0.000 0.454 351 D N 0.580 120.838 120.400 -0.237 0.000 2.218 351 D HA -0.056 4.581 4.640 -0.006 0.000 0.204 351 D C 1.801 177.961 176.300 -0.233 0.000 0.976 351 D CA 1.259 55.140 54.000 -0.198 0.000 0.853 351 D CB -0.209 40.502 40.800 -0.149 0.000 0.939 351 D HN 0.580 nan 8.370 nan 0.000 0.481 352 R N -0.372 119.919 120.500 -0.348 0.000 2.062 352 R HA -0.165 4.171 4.340 -0.006 0.000 0.231 352 R C 2.069 177.919 176.300 -0.750 0.000 1.136 352 R CA 1.025 56.819 56.100 -0.510 0.000 0.948 352 R CB -0.255 29.699 30.300 -0.577 0.000 0.845 352 R HN 0.089 nan 8.270 nan 0.000 0.430 353 Y N 1.224 121.091 120.300 -0.723 0.000 2.128 353 Y HA -0.206 4.340 4.550 -0.006 0.000 0.284 353 Y C 2.336 178.088 175.900 -0.246 0.000 1.154 353 Y CA 1.335 59.086 58.100 -0.581 0.000 1.149 353 Y CB -0.737 37.545 38.460 -0.297 0.000 0.976 353 Y HN 0.136 nan 8.280 nan 0.000 0.505 354 K N 0.026 120.397 120.400 -0.049 0.000 2.057 354 K HA -0.208 4.109 4.320 -0.006 0.000 0.207 354 K C 2.138 178.776 176.600 0.063 0.000 1.049 354 K CA 1.312 57.565 56.287 -0.056 0.000 0.931 354 K CB -0.492 31.859 32.500 -0.250 0.000 0.714 354 K HN 0.200 nan 8.250 nan 0.000 0.440 355 L N 0.487 121.724 121.223 0.022 0.000 2.042 355 L HA -0.184 4.153 4.340 -0.006 0.000 0.210 355 L C 1.822 178.913 176.870 0.370 0.000 1.076 355 L CA 1.699 56.624 54.840 0.142 0.000 0.749 355 L CB -0.574 41.551 42.059 0.110 0.000 0.893 355 L HN 0.318 nan 8.230 nan 0.000 0.432 356 W N -1.041 120.398 121.300 0.232 0.000 2.354 356 W HA -0.121 4.536 4.660 -0.005 0.000 0.315 356 W C 2.804 179.478 176.519 0.258 0.000 1.206 356 W CA 1.338 58.855 57.345 0.285 0.000 1.290 356 W CB -1.439 28.108 29.460 0.145 0.000 1.152 356 W HN 0.066 nan 8.180 nan 0.000 0.489 357 V N 0.508 120.691 119.914 0.449 0.000 2.548 357 V HA -0.203 3.913 4.120 -0.006 0.000 0.249 357 V C 1.877 178.145 176.094 0.291 0.000 1.055 357 V CA 2.227 64.732 62.300 0.341 0.000 1.065 357 V CB -0.480 31.536 31.823 0.321 0.000 0.681 357 V HN -0.105 nan 8.190 nan 0.000 0.462 358 D N 0.116 120.694 120.400 0.295 0.000 2.097 358 D HA -0.143 4.493 4.640 -0.006 0.000 0.195 358 D C 2.356 178.755 176.300 0.166 0.000 0.989 358 D CA 2.133 56.272 54.000 0.233 0.000 0.827 358 D CB -0.491 40.432 40.800 0.205 0.000 0.966 358 D HN 0.664 nan 8.370 nan 0.000 0.456 359 T N -1.455 113.204 114.554 0.175 0.000 2.746 359 T HA -0.159 4.188 4.350 -0.006 0.000 0.267 359 T C 2.423 177.166 174.700 0.072 0.000 1.039 359 T CA 1.122 63.273 62.100 0.085 0.000 1.142 359 T CB -0.995 67.884 68.868 0.019 0.000 0.866 359 T HN 0.122 nan 8.240 nan 0.000 0.444 360 C N 2.433 121.834 119.300 0.168 0.000 2.422 360 C HA 0.001 4.457 4.460 -0.006 0.000 0.279 360 C C 3.381 178.442 174.990 0.119 0.000 1.305 360 C CA 1.112 60.217 59.018 0.144 0.000 1.757 360 C CB -1.418 26.453 27.740 0.219 0.000 1.962 360 C HN 0.831 nan 8.230 nan 0.000 0.499 361 S N 0.413 116.192 115.700 0.131 0.000 2.547 361 S HA -0.085 4.381 4.470 -0.006 0.000 0.235 361 S C 1.245 175.896 174.600 0.086 0.000 0.980 361 S CA 1.117 59.385 58.200 0.112 0.000 0.941 361 S CB -0.581 62.678 63.200 0.098 0.000 0.763 361 S HN 0.741 nan 8.310 nan 0.000 0.532 362 E N 0.909 121.141 120.200 0.054 0.000 2.447 362 E HA 0.241 4.588 4.350 -0.006 0.000 0.195 362 E C 0.787 177.386 176.600 -0.002 0.000 1.028 362 E CA -0.100 56.317 56.400 0.028 0.000 0.876 362 E CB 0.032 29.733 29.700 0.002 0.000 0.885 362 E HN 0.840 nan 8.360 nan 0.000 0.500 363 I N -1.748 118.794 120.570 -0.048 0.000 2.836 363 I HA -0.010 4.156 4.170 -0.006 0.000 0.285 363 I C -0.348 175.750 176.117 -0.032 0.000 1.174 363 I CA -0.615 60.555 61.300 -0.217 0.000 1.405 363 I CB 0.119 37.830 38.000 -0.482 0.000 1.385 363 I HN -0.006 nan 8.210 nan 0.000 0.594 364 F N 3.841 123.877 119.950 0.143 0.000 3.048 364 F HA -0.153 4.370 4.527 -0.006 0.000 0.269 364 F C 1.522 177.491 175.800 0.281 0.000 0.960 364 F CA 1.122 59.277 58.000 0.258 0.000 0.909 364 F CB -2.229 36.944 39.000 0.288 0.000 0.837 364 F HN 1.074 nan 8.300 nan 0.000 0.768 365 G N -1.652 107.313 108.800 0.275 0.000 2.205 365 G HA2 0.270 4.227 3.960 -0.006 0.000 0.261 365 G HA3 0.270 4.227 3.960 -0.006 0.000 0.261 365 G C 0.928 175.911 174.900 0.140 0.000 0.980 365 G CA 0.713 45.916 45.100 0.170 0.000 0.632 365 G HN 2.391 nan 8.290 nan 0.000 0.533 366 G N -1.145 107.752 108.800 0.162 0.000 3.239 366 G HA2 0.361 4.318 3.960 -0.006 0.000 0.666 366 G HA3 0.361 4.318 3.960 -0.006 0.000 0.666 366 G C -0.677 174.307 174.900 0.141 0.000 1.313 366 G CA -0.319 44.855 45.100 0.124 0.000 1.001 366 G HN 1.119 nan 8.290 nan 0.000 0.573 367 L N 2.890 124.187 121.223 0.123 0.000 2.280 367 L HA 0.403 4.740 4.340 -0.006 0.000 0.287 367 L C 0.739 177.642 176.870 0.054 0.000 1.023 367 L CA -1.018 53.882 54.840 0.100 0.000 0.819 367 L CB 1.437 43.568 42.059 0.120 0.000 1.212 367 L HN 0.614 nan 8.230 nan 0.000 0.420 368 D N 3.220 123.642 120.400 0.037 0.000 2.183 368 D HA 0.077 4.714 4.640 -0.006 0.000 0.203 368 D C 0.507 176.802 176.300 -0.007 0.000 0.969 368 D CA 1.456 55.466 54.000 0.016 0.000 0.842 368 D CB 0.802 41.619 40.800 0.027 0.000 0.957 368 D HN 0.353 nan 8.370 nan 0.000 0.484 369 I N 1.019 121.582 120.570 -0.010 0.000 2.447 369 I HA 0.249 4.415 4.170 -0.006 0.000 0.287 369 I C -0.195 175.915 176.117 -0.012 0.000 1.023 369 I CA -0.601 60.689 61.300 -0.016 0.000 1.083 369 I CB 2.198 40.184 38.000 -0.023 0.000 1.245 369 I HN 0.097 nan 8.210 nan 0.000 0.434 370 C N 3.948 123.259 119.300 0.018 0.000 3.295 370 C HA 1.004 5.460 4.460 -0.006 0.000 0.341 370 C C -1.293 173.754 174.990 0.094 0.000 1.418 370 C CA -0.488 58.564 59.018 0.057 0.000 1.240 370 C CB 1.304 29.102 27.740 0.096 0.000 1.562 370 C HN 1.058 nan 8.230 nan 0.000 0.457 371 A N 0.342 123.243 122.820 0.135 0.000 2.594 371 A HA 0.747 5.064 4.320 -0.006 0.000 0.296 371 A C -1.557 176.129 177.584 0.169 0.000 1.061 371 A CA -0.347 51.779 52.037 0.149 0.000 0.689 371 A CB 1.135 20.218 19.000 0.138 0.000 1.280 371 A HN 1.878 nan 8.150 nan 0.000 0.406 372 V N 2.498 122.511 119.914 0.165 0.000 2.398 372 V HA 0.414 4.531 4.120 -0.006 0.000 0.286 372 V C -0.256 175.904 176.094 0.110 0.000 1.026 372 V CA -0.555 61.829 62.300 0.140 0.000 0.868 372 V CB 1.511 33.430 31.823 0.160 0.000 0.982 372 V HN 0.838 nan 8.190 nan 0.000 0.443 373 E N 3.478 123.729 120.200 0.086 0.000 2.174 373 E HA 0.727 5.074 4.350 -0.006 0.000 0.282 373 E C -0.282 176.329 176.600 0.018 0.000 0.992 373 E CA -0.173 56.271 56.400 0.074 0.000 0.803 373 E CB 2.239 31.993 29.700 0.090 0.000 1.090 373 E HN 0.791 nan 8.360 nan 0.000 0.396 374 A N 3.698 126.536 122.820 0.031 0.000 2.539 374 A HA 0.698 5.014 4.320 -0.006 0.000 0.296 374 A C -1.009 176.603 177.584 0.047 0.000 1.073 374 A CA -0.682 51.349 52.037 -0.011 0.000 0.700 374 A CB 1.129 20.108 19.000 -0.035 0.000 1.296 374 A HN 0.511 nan 8.150 nan 0.000 0.405 375 L N 0.939 122.172 121.223 0.018 0.000 2.331 375 L HA 0.491 4.827 4.340 -0.006 0.000 0.275 375 L C -0.456 176.411 176.870 -0.005 0.000 1.022 375 L CA -0.773 54.058 54.840 -0.014 0.000 0.812 375 L CB 1.887 43.882 42.059 -0.108 0.000 1.257 375 L HN 0.928 nan 8.230 nan 0.000 0.435 376 H N 0.948 119.863 119.070 -0.259 0.000 2.595 376 H HA 0.468 5.020 4.556 -0.006 0.000 0.313 376 H C 0.055 175.211 175.328 -0.286 0.000 1.023 376 H CA -0.390 55.438 56.048 -0.367 0.000 1.218 376 H CB 1.356 30.494 29.762 -1.041 0.000 1.403 376 H HN 0.661 nan 8.280 nan 0.000 0.477 377 G N 3.453 111.958 108.800 -0.493 0.000 2.503 377 G HA2 0.056 4.013 3.960 -0.006 0.000 0.257 377 G HA3 0.056 4.013 3.960 -0.006 0.000 0.257 377 G C 0.384 175.094 174.900 -0.316 0.000 1.214 377 G CA -0.709 44.195 45.100 -0.327 0.000 0.839 377 G HN 0.792 nan 8.290 nan 0.000 0.559 378 K N 0.192 120.506 120.400 -0.144 0.000 2.211 378 K HA -0.112 4.204 4.320 -0.006 0.000 0.204 378 K C 1.534 178.108 176.600 -0.043 0.000 1.047 378 K CA 1.274 57.537 56.287 -0.041 0.000 0.935 378 K CB 0.079 32.570 32.500 -0.015 0.000 0.728 378 K HN 0.477 nan 8.250 nan 0.000 0.452 379 D N -0.701 119.653 120.400 -0.076 0.000 2.384 379 D HA -0.080 4.556 4.640 -0.006 0.000 0.222 379 D C 1.218 177.485 176.300 -0.056 0.000 0.976 379 D CA 1.241 55.214 54.000 -0.046 0.000 0.915 379 D CB 0.115 40.897 40.800 -0.030 0.000 0.896 379 D HN 0.404 nan 8.370 nan 0.000 0.523 380 G N -0.144 108.576 108.800 -0.132 0.000 2.383 380 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.229 380 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.229 380 G C 0.530 175.322 174.900 -0.180 0.000 1.089 380 G CA 0.072 45.117 45.100 -0.092 0.000 0.640 380 G HN 0.403 nan 8.290 nan 0.000 0.510 381 R N 1.561 121.963 120.500 -0.163 0.000 2.643 381 R HA 0.434 4.770 4.340 -0.006 0.000 0.270 381 R C -0.419 175.707 176.300 -0.290 0.000 1.061 381 R CA 0.088 56.073 56.100 -0.192 0.000 1.107 381 R CB 0.429 30.594 30.300 -0.225 0.000 0.999 381 R HN 0.292 nan 8.270 nan 0.000 0.460 382 D N 0.603 120.865 120.400 -0.230 0.000 2.332 382 D HA 0.278 4.915 4.640 -0.006 0.000 0.252 382 D C -0.659 175.352 176.300 -0.482 0.000 1.050 382 D CA -0.185 53.750 54.000 -0.108 0.000 0.970 382 D CB 1.342 42.292 40.800 0.249 0.000 1.141 382 D HN 0.446 nan 8.370 nan 0.000 0.485 383 H N -0.201 118.755 119.070 -0.190 0.000 3.017 383 H HA 0.377 4.930 4.556 -0.006 0.000 0.340 383 H C -0.506 174.621 175.328 -0.335 0.000 1.014 383 H CA -0.437 55.454 56.048 -0.262 0.000 1.341 383 H CB 0.986 30.629 29.762 -0.198 0.000 1.739 383 H HN 0.125 nan 8.280 nan 0.000 0.506 384 I N 4.194 124.510 120.570 -0.424 0.000 2.416 384 I HA 0.008 4.175 4.170 -0.006 0.000 0.288 384 I C 0.464 176.465 176.117 -0.192 0.000 1.051 384 I CA -0.080 60.926 61.300 -0.490 0.000 1.375 384 I CB 0.716 38.146 38.000 -0.950 0.000 1.407 384 I HN 0.645 nan 8.210 nan 0.000 0.516 385 I N 4.399 124.926 120.570 -0.072 0.000 2.729 385 I HA 0.149 4.316 4.170 -0.006 0.000 0.256 385 I C 0.822 177.062 176.117 0.204 0.000 1.115 385 I CA 1.000 62.343 61.300 0.073 0.000 1.446 385 I CB -0.627 37.400 38.000 0.044 0.000 1.176 385 I HN 0.704 nan 8.210 nan 0.000 0.446 386 E N -0.324 119.954 120.200 0.130 0.000 2.432 386 E HA 0.447 4.794 4.350 -0.006 0.000 0.279 386 E C -1.580 175.113 176.600 0.155 0.000 1.099 386 E CA -0.720 55.796 56.400 0.194 0.000 0.859 386 E CB 2.729 32.568 29.700 0.232 0.000 1.402 386 E HN -0.200 nan 8.360 nan 0.000 0.451 387 V N 1.215 121.253 119.914 0.207 0.000 2.604 387 V HA 0.694 4.811 4.120 -0.006 0.000 0.305 387 V C -0.831 175.514 176.094 0.419 0.000 1.043 387 V CA -0.353 62.104 62.300 0.261 0.000 0.888 387 V CB 1.551 33.525 31.823 0.252 0.000 0.995 387 V HN 0.725 nan 8.190 nan 0.000 0.429 388 V N 4.127 124.267 119.914 0.376 0.000 2.769 388 V HA 1.018 5.134 4.120 -0.006 0.000 0.312 388 V C 0.565 176.767 176.094 0.179 0.000 1.058 388 V CA 0.234 62.767 62.300 0.388 0.000 0.952 388 V CB 1.086 33.062 31.823 0.255 0.000 1.019 388 V HN 1.011 nan 8.190 nan 0.000 0.445 389 G N 1.260 109.971 108.800 -0.148 0.000 2.630 389 G HA2 0.357 4.313 3.960 -0.006 0.000 0.223 389 G HA3 0.357 4.313 3.960 -0.006 0.000 0.223 389 G C 1.054 175.815 174.900 -0.232 0.000 1.434 389 G CA 0.171 44.972 45.100 -0.497 0.000 1.057 389 G HN 1.422 nan 8.290 nan 0.000 0.570 390 S N -0.889 114.668 115.700 -0.238 0.000 2.537 390 S HA 0.013 4.479 4.470 -0.006 0.000 0.240 390 S C 1.343 175.873 174.600 -0.118 0.000 0.981 390 S CA 0.939 59.060 58.200 -0.132 0.000 0.948 390 S CB -0.674 62.459 63.200 -0.110 0.000 0.759 390 S HN 0.895 nan 8.310 nan 0.000 0.531 394 L N 2.979 124.231 121.223 0.049 0.000 2.313 394 L HA 0.528 4.864 4.340 -0.006 0.000 0.282 394 L C 0.989 177.838 176.870 -0.036 0.000 1.092 394 L CA -0.598 54.257 54.840 0.024 0.000 0.831 394 L CB 0.419 42.498 42.059 0.032 0.000 1.159 394 L HN 0.403 nan 8.230 nan 0.000 0.442 395 I N -0.282 120.216 120.570 -0.120 0.000 3.264 395 I HA 1.004 5.170 4.170 -0.006 0.000 0.309 395 I C 0.607 176.438 176.117 -0.478 0.000 1.099 395 I CA -0.621 60.520 61.300 -0.266 0.000 0.989 395 I CB 1.834 39.649 38.000 -0.307 0.000 1.250 395 I HN 0.658 nan 8.210 nan 0.000 0.478 396 G N 2.489 110.962 108.800 -0.546 0.000 2.693 396 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.226 396 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.226 396 G C -0.311 174.477 174.900 -0.187 0.000 1.354 396 G CA 0.423 45.229 45.100 -0.490 0.000 0.873 396 G HN 1.155 nan 8.290 nan 0.000 0.562 397 D N -1.606 118.703 120.400 -0.152 0.000 2.349 397 D HA 0.158 4.795 4.640 -0.006 0.000 0.214 397 D C 1.028 177.139 176.300 -0.314 0.000 1.063 397 D CA 0.694 54.550 54.000 -0.241 0.000 0.847 397 D CB -0.045 40.584 40.800 -0.286 0.000 0.933 397 D HN 0.549 nan 8.370 nan 0.000 0.513 398 H N 0.868 120.011 119.070 0.121 0.000 2.524 398 H HA 0.250 4.803 4.556 -0.006 0.000 0.297 398 H C 0.846 176.215 175.328 0.069 0.000 1.115 398 H CA -0.067 56.045 56.048 0.107 0.000 1.027 398 H CB 0.317 30.169 29.762 0.150 0.000 1.591 398 H HN 0.299 nan 8.280 nan 0.000 0.543 399 Q N 0.048 119.891 119.800 0.072 0.000 2.226 399 Q HA -0.120 4.216 4.340 -0.006 0.000 0.204 399 Q C 0.799 176.781 176.000 -0.030 0.000 0.975 399 Q CA 1.311 57.123 55.803 0.014 0.000 0.866 399 Q CB 0.239 28.963 28.738 -0.023 0.000 0.915 399 Q HN 0.422 nan 8.270 nan 0.000 0.440 400 D N 0.324 120.729 120.400 0.009 0.000 2.234 400 D HA -0.087 4.549 4.640 -0.006 0.000 0.205 400 D C 1.425 177.729 176.300 0.007 0.000 0.962 400 D CA 0.684 54.689 54.000 0.008 0.000 0.855 400 D CB 0.240 41.097 40.800 0.095 0.000 0.951 400 D HN 0.184 nan 8.370 nan 0.000 0.500 401 E N 0.279 120.512 120.200 0.055 0.000 2.046 401 E HA -0.116 4.231 4.350 -0.006 0.000 0.190 401 E C 1.457 178.067 176.600 0.017 0.000 0.982 401 E CA 0.922 57.351 56.400 0.048 0.000 0.800 401 E CB 0.089 29.838 29.700 0.081 0.000 0.756 401 E HN 0.161 nan 8.360 nan 0.000 0.449 402 D N 0.588 121.009 120.400 0.034 0.000 2.104 402 D HA -0.170 4.466 4.640 -0.006 0.000 0.194 402 D C 1.707 177.997 176.300 -0.016 0.000 0.994 402 D CA 1.191 55.207 54.000 0.027 0.000 0.830 402 D CB -0.143 40.691 40.800 0.058 0.000 0.959 402 D HN 0.093 nan 8.370 nan 0.000 0.452 403 K N 0.138 120.467 120.400 -0.117 0.000 2.063 403 K HA -0.133 4.184 4.320 -0.006 0.000 0.208 403 K C 2.149 178.642 176.600 -0.178 0.000 1.048 403 K CA 0.870 56.998 56.287 -0.265 0.000 0.928 403 K CB 0.006 31.975 32.500 -0.885 0.000 0.713 403 K HN 0.071 nan 8.250 nan 0.000 0.442 404 Q N 0.611 120.330 119.800 -0.134 0.000 2.167 404 Q HA -0.035 4.301 4.340 -0.006 0.000 0.202 404 Q C 2.140 178.098 176.000 -0.070 0.000 0.970 404 Q CA 1.072 56.830 55.803 -0.074 0.000 0.855 404 Q CB -0.020 28.710 28.738 -0.013 0.000 0.911 404 Q HN 0.374 nan 8.270 nan 0.000 0.438 405 L N -0.301 120.896 121.223 -0.044 0.000 2.109 405 L HA -0.107 4.230 4.340 -0.006 0.000 0.207 405 L C 2.277 179.120 176.870 -0.044 0.000 1.086 405 L CA 0.690 55.509 54.840 -0.036 0.000 0.760 405 L CB -0.334 41.713 42.059 -0.019 0.000 0.910 405 L HN 0.159 nan 8.230 nan 0.000 0.437 406 I N -0.918 119.637 120.570 -0.025 0.000 2.286 406 I HA -0.248 3.919 4.170 -0.006 0.000 0.248 406 I C 2.434 178.495 176.117 -0.094 0.000 1.115 406 I CA 0.912 62.194 61.300 -0.030 0.000 1.392 406 I CB -0.198 37.823 38.000 0.035 0.000 1.065 406 I HN 0.032 nan 8.210 nan 0.000 0.418 407 V N 0.890 120.685 119.914 -0.198 0.000 2.295 407 V HA -0.263 3.854 4.120 -0.006 0.000 0.246 407 V C 2.337 178.313 176.094 -0.198 0.000 1.049 407 V CA 1.901 63.913 62.300 -0.481 0.000 1.024 407 V CB -0.616 30.797 31.823 -0.682 0.000 0.648 407 V HN 0.445 nan 8.190 nan 0.000 0.447 408 E N -0.248 119.876 120.200 -0.127 0.000 2.106 408 E HA -0.231 4.116 4.350 -0.006 0.000 0.192 408 E C 2.120 178.685 176.600 -0.058 0.000 0.984 408 E CA 1.237 57.594 56.400 -0.072 0.000 0.806 408 E CB -0.221 29.447 29.700 -0.054 0.000 0.750 408 E HN 0.420 nan 8.360 nan 0.000 0.458 409 L N 0.933 122.122 121.223 -0.056 0.000 1.976 409 L HA -0.175 4.161 4.340 -0.006 0.000 0.209 409 L C 2.282 179.108 176.870 -0.075 0.000 1.071 409 L CA 1.516 56.327 54.840 -0.048 0.000 0.746 409 L CB -0.547 41.490 42.059 -0.036 0.000 0.890 409 L HN -0.071 nan 8.230 nan 0.000 0.432 410 V N -0.921 118.948 119.914 -0.075 0.000 2.255 410 V HA -0.313 3.803 4.120 -0.006 0.000 0.247 410 V C 2.543 178.465 176.094 -0.287 0.000 1.051 410 V CA 1.802 63.984 62.300 -0.196 0.000 1.018 410 V CB -0.676 31.137 31.823 -0.017 0.000 0.641 410 V HN 0.380 nan 8.190 nan 0.000 0.445 411 V N 0.739 120.609 119.914 -0.073 0.000 2.324 411 V HA -0.342 3.775 4.120 -0.006 0.000 0.250 411 V C 2.345 178.344 176.094 -0.157 0.000 1.060 411 V CA 2.527 64.775 62.300 -0.086 0.000 1.042 411 V CB -1.005 30.822 31.823 0.006 0.000 0.650 411 V HN 0.715 nan 8.190 nan 0.000 0.450 412 N N -0.166 118.461 118.700 -0.122 0.000 2.120 412 N HA -0.136 4.600 4.740 -0.006 0.000 0.188 412 N C 1.077 176.524 175.510 -0.105 0.000 1.024 412 N CA 0.849 53.839 53.050 -0.100 0.000 0.852 412 N CB 0.103 38.554 38.487 -0.059 0.000 1.003 412 N HN 0.367 nan 8.380 nan 0.000 0.424 416 Q N 0.678 120.493 119.800 0.026 0.000 2.444 416 Q HA 0.610 4.947 4.340 -0.006 0.000 0.206 416 Q C 0.933 176.987 176.000 0.089 0.000 0.948 416 Q CA 0.702 56.552 55.803 0.077 0.000 0.946 416 Q CB -0.157 28.615 28.738 0.057 0.000 1.027 416 Q HN 0.805 nan 8.270 nan 0.000 0.513 417 A N 0.000 122.881 122.820 0.101 0.000 2.254 417 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 417 A CA 0.000 52.111 52.037 0.124 0.000 0.836 417 A CB 0.000 19.121 19.000 0.202 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486