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 1fo8_1_A DATA FIRST_RESID 105 DATA SEQUENCE LAVIPILVIA cDRSTVRRCL DKLLHYRPSA ELFPIIVSQD cGHEETAQVI DATA SEQUENCE ASYGSAVTHI RQPDLSNIAV QPDHRKFQGY YKIARHYRWA LGQIFHNFNY DATA SEQUENCE PAAVVVEDDL EVAPDFFEYF QATYPLLKAD PSLWcVSAWN DNGKEQMVDS DATA SEQUENCE SKPELLYRTD FFPGLGWLLL AELWAELEPK WPKAFWDDWM RRPEQRKGRA DATA SEQUENCE cVRPEISRTM TFGXXXXXXX XXXXXXLKFI KLNQQFVPFT QLDLSYLQQE DATA SEQUENCE AYDRDFLARV YGAPQLQVEK VRTNDRKELG EVRVQYTGRD SFKAFAKALG DATA SEQUENCE VMDDLKSGVP RAGYRGIVTF LFRGRRVHLA PPQTWDGYDP SWT 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 105 L HA 0.000 nan 4.340 nan 0.000 0.249 105 L C 0.000 176.892 176.870 0.037 0.000 1.165 105 L CA 0.000 54.873 54.840 0.055 0.000 0.813 105 L CB 0.000 42.089 42.059 0.049 0.000 0.961 106 A N 1.499 124.344 122.820 0.042 0.000 2.356 106 A HA 0.918 5.680 4.320 0.737 0.000 0.323 106 A C -0.883 176.629 177.584 -0.119 0.000 1.119 106 A CA -0.782 51.284 52.037 0.048 0.000 0.790 106 A CB 1.708 20.867 19.000 0.265 0.000 1.273 106 A HN 0.428 nan 8.150 nan 0.000 0.452 107 V N 2.179 122.030 119.914 -0.106 0.000 2.508 107 V HA 0.277 4.839 4.120 0.737 0.000 0.281 107 V C -0.285 175.617 176.094 -0.320 0.000 1.041 107 V CA 0.520 62.684 62.300 -0.227 0.000 1.016 107 V CB 0.206 31.989 31.823 -0.065 0.000 0.984 107 V HN 0.581 nan 8.190 nan 0.000 0.478 108 I N 7.927 128.173 120.570 -0.540 0.000 2.468 108 I HA 0.362 4.974 4.170 0.737 0.000 0.284 108 I C -2.419 173.439 176.117 -0.432 0.000 1.038 108 I CA -1.860 59.132 61.300 -0.513 0.000 1.083 108 I CB 2.584 40.303 38.000 -0.469 0.000 1.223 108 I HN 0.437 nan 8.210 nan 0.000 0.443 109 P HA 0.233 nan 4.420 nan 0.000 0.274 109 P C -0.897 176.156 177.300 -0.413 0.000 1.231 109 P CA -0.197 62.510 63.100 -0.655 0.000 0.790 109 P CB 1.406 32.359 31.700 -1.244 0.000 0.951 110 I N 2.946 123.352 120.570 -0.274 0.000 2.339 110 I HA 0.243 4.855 4.170 0.737 0.000 0.290 110 I C 0.249 176.166 176.117 -0.333 0.000 0.994 110 I CA -0.938 60.228 61.300 -0.223 0.000 1.191 110 I CB 0.790 38.775 38.000 -0.024 0.000 1.343 110 I HN 0.249 nan 8.210 nan 0.000 0.458 111 L N 8.748 129.723 121.223 -0.413 0.000 2.262 111 L HA 0.474 5.256 4.340 0.737 0.000 0.288 111 L C -0.578 176.076 176.870 -0.361 0.000 1.035 111 L CA -0.233 54.339 54.840 -0.446 0.000 0.820 111 L CB 1.299 43.006 42.059 -0.588 0.000 1.204 111 L HN 0.280 nan 8.230 nan 0.000 0.424 112 V N 6.650 126.395 119.914 -0.282 0.000 2.383 112 V HA 0.370 4.932 4.120 0.737 0.000 0.275 112 V C 0.209 176.181 176.094 -0.202 0.000 1.036 112 V CA -0.577 61.595 62.300 -0.213 0.000 0.889 112 V CB 1.347 33.068 31.823 -0.171 0.000 0.985 112 V HN 0.497 nan 8.190 nan 0.000 0.459 113 I N 5.004 125.450 120.570 -0.206 0.000 2.301 113 I HA 0.606 5.219 4.170 0.737 0.000 0.292 113 I C 0.523 176.643 176.117 0.006 0.000 1.046 113 I CA 0.219 61.401 61.300 -0.197 0.000 1.282 113 I CB 0.744 38.529 38.000 -0.358 0.000 1.409 113 I HN 0.720 nan 8.210 nan 0.000 0.484 114 A N 5.157 128.046 122.820 0.116 0.000 2.435 114 A HA 0.777 5.539 4.320 0.737 0.000 0.296 114 A C 0.037 177.687 177.584 0.111 0.000 1.147 114 A CA -0.287 51.805 52.037 0.091 0.000 0.775 114 A CB 2.020 21.041 19.000 0.036 0.000 1.340 114 A HN 0.827 nan 8.150 nan 0.000 0.427 115 c N -1.271 117.352 118.600 0.039 0.000 3.347 115 c HA 0.398 5.410 4.570 0.737 0.000 0.136 115 c C -0.628 173.432 174.090 -0.051 0.000 2.677 115 c CA 0.997 57.323 56.329 -0.005 0.000 0.851 115 c CB -0.380 42.129 42.510 -0.001 0.000 1.376 115 c HN 0.924 nan 8.230 nan 0.000 0.674 116 D N 0.832 121.138 120.400 -0.156 0.000 2.650 116 D HA 0.292 5.374 4.640 0.737 0.000 0.265 116 D C -0.109 175.837 176.300 -0.592 0.000 1.339 116 D CA -0.007 53.695 54.000 -0.497 0.000 0.816 116 D CB -0.539 40.023 40.800 -0.397 0.000 1.091 116 D HN 0.509 nan 8.370 nan 0.000 0.483 117 R N 0.396 120.738 120.500 -0.263 0.000 2.360 117 R HA 0.333 5.115 4.340 0.737 0.000 0.318 117 R C 1.089 177.362 176.300 -0.045 0.000 0.950 117 R CA -0.291 55.720 56.100 -0.149 0.000 0.837 117 R CB 1.645 31.904 30.300 -0.070 0.000 1.165 117 R HN 0.092 nan 8.270 nan 0.000 0.458 118 S N 0.580 116.279 115.700 -0.002 0.000 2.442 118 S HA -0.153 4.759 4.470 0.737 0.000 0.236 118 S C 1.601 176.259 174.600 0.098 0.000 1.007 118 S CA 1.465 59.708 58.200 0.072 0.000 0.965 118 S CB -0.303 62.954 63.200 0.095 0.000 0.773 118 S HN 0.718 nan 8.310 nan 0.000 0.504 119 T N -0.550 114.079 114.554 0.125 0.000 3.227 119 T HA 0.133 4.925 4.350 0.737 0.000 0.257 119 T C 1.400 176.248 174.700 0.246 0.000 1.162 119 T CA 0.547 62.797 62.100 0.250 0.000 1.051 119 T CB -0.455 68.650 68.868 0.395 0.000 0.953 119 T HN 0.276 nan 8.240 nan 0.000 0.535 120 V N 1.427 121.418 119.914 0.128 0.000 2.867 120 V HA -0.131 4.431 4.120 0.737 0.000 0.260 120 V C 2.696 178.789 176.094 -0.002 0.000 1.099 120 V CA 1.794 64.121 62.300 0.046 0.000 1.122 120 V CB -0.795 31.026 31.823 -0.003 0.000 0.708 120 V HN 0.600 nan 8.190 nan 0.000 0.490 121 R N 0.186 120.727 120.500 0.069 0.000 2.091 121 R HA -0.237 4.545 4.340 0.737 0.000 0.238 121 R C 2.540 178.863 176.300 0.038 0.000 1.136 121 R CA 2.288 58.461 56.100 0.122 0.000 0.959 121 R CB -0.460 29.928 30.300 0.147 0.000 0.856 121 R HN 0.568 nan 8.270 nan 0.000 0.437 122 R N 0.099 120.576 120.500 -0.039 0.000 2.075 122 R HA -0.128 4.654 4.340 0.737 0.000 0.232 122 R C 2.303 178.454 176.300 -0.248 0.000 1.126 122 R CA 1.877 57.870 56.100 -0.179 0.000 0.963 122 R CB -0.310 29.770 30.300 -0.367 0.000 0.858 122 R HN 0.429 nan 8.270 nan 0.000 0.435 123 C N 0.540 119.680 119.300 -0.268 0.000 2.432 123 C HA -0.031 4.871 4.460 0.737 0.000 0.277 123 C C 2.599 177.480 174.990 -0.182 0.000 1.249 123 C CA 0.297 59.172 59.018 -0.238 0.000 1.725 123 C CB -1.217 26.418 27.740 -0.175 0.000 2.028 123 C HN 0.462 nan 8.230 nan 0.000 0.477 124 L N 1.143 122.252 121.223 -0.190 0.000 2.093 124 L HA -0.134 4.648 4.340 0.737 0.000 0.208 124 L C 2.387 179.192 176.870 -0.108 0.000 1.085 124 L CA 1.489 56.180 54.840 -0.249 0.000 0.755 124 L CB -0.812 40.890 42.059 -0.596 0.000 0.904 124 L HN 0.304 nan 8.230 nan 0.000 0.435 125 D N 0.095 120.486 120.400 -0.014 0.000 2.117 125 D HA -0.154 4.928 4.640 0.737 0.000 0.197 125 D C 2.251 178.554 176.300 0.006 0.000 0.987 125 D CA 1.046 55.076 54.000 0.050 0.000 0.829 125 D CB -0.019 40.800 40.800 0.031 0.000 0.961 125 D HN 0.126 nan 8.370 nan 0.000 0.460 126 K N 0.374 120.754 120.400 -0.033 0.000 2.057 126 K HA -0.003 4.759 4.320 0.737 0.000 0.206 126 K C 2.431 179.107 176.600 0.127 0.000 1.050 126 K CA 0.208 56.508 56.287 0.021 0.000 0.935 126 K CB -0.551 31.952 32.500 0.005 0.000 0.715 126 K HN 0.235 nan 8.250 nan 0.000 0.439 127 L N 0.790 122.044 121.223 0.053 0.000 2.012 127 L HA -0.195 4.587 4.340 0.737 0.000 0.210 127 L C 2.457 179.452 176.870 0.209 0.000 1.073 127 L CA 1.137 56.082 54.840 0.175 0.000 0.748 127 L CB -0.431 41.657 42.059 0.047 0.000 0.891 127 L HN 0.099 nan 8.230 nan 0.000 0.431 128 L N -1.429 119.839 121.223 0.076 0.000 2.141 128 L HA -0.226 4.556 4.340 0.737 0.000 0.209 128 L C 2.596 179.465 176.870 -0.002 0.000 1.094 128 L CA 0.937 55.793 54.840 0.028 0.000 0.763 128 L CB -0.597 41.494 42.059 0.053 0.000 0.908 128 L HN 0.312 nan 8.230 nan 0.000 0.437 129 H N -0.656 118.355 119.070 -0.099 0.000 2.357 129 H HA -0.190 4.797 4.556 0.720 0.000 0.301 129 H C 1.785 176.971 175.328 -0.236 0.000 1.082 129 H CA 1.903 57.814 56.048 -0.228 0.000 1.342 129 H CB -0.058 29.462 29.762 -0.402 0.000 1.389 129 H HN 0.325 nan 8.280 nan 0.000 0.511 130 Y N -0.113 120.198 120.300 0.019 0.000 2.500 130 Y HA 0.114 5.114 4.550 0.751 0.000 0.270 130 Y C 1.150 176.916 175.900 -0.224 0.000 1.134 130 Y CA -0.192 57.917 58.100 0.016 0.000 1.293 130 Y CB 0.264 38.920 38.460 0.326 0.000 1.063 130 Y HN 0.002 nan 8.280 nan 0.000 0.534 131 R N 3.328 123.581 120.500 -0.411 0.000 2.502 131 R HA -0.031 4.751 4.340 0.737 0.000 0.292 131 R C -1.734 174.265 176.300 -0.500 0.000 0.998 131 R CA -0.680 54.767 56.100 -1.089 0.000 1.056 131 R CB 0.412 30.295 30.300 -0.695 0.000 0.939 131 R HN 0.062 nan 8.270 nan 0.000 0.411 132 P HA -0.005 nan 4.420 nan 0.000 0.224 132 P C -0.336 176.943 177.300 -0.036 0.000 1.157 132 P CA 0.539 63.576 63.100 -0.105 0.000 0.799 132 P CB 0.502 32.224 31.700 0.036 0.000 0.809 133 S N -1.781 113.919 115.700 -0.001 0.000 2.562 133 S HA 0.577 5.489 4.470 0.737 0.000 0.274 133 S C 0.601 175.224 174.600 0.039 0.000 1.160 133 S CA -0.079 58.140 58.200 0.031 0.000 0.933 133 S CB 1.183 64.422 63.200 0.065 0.000 1.100 133 S HN 0.029 nan 8.310 nan 0.000 0.468 134 A N 3.469 126.294 122.820 0.009 0.000 1.968 134 A HA 0.077 4.839 4.320 0.737 0.000 0.217 134 A C 1.533 179.128 177.584 0.019 0.000 1.169 134 A CA 1.707 53.753 52.037 0.015 0.000 0.638 134 A CB -0.700 18.305 19.000 0.008 0.000 0.812 134 A HN 0.849 nan 8.150 nan 0.000 0.446 135 E N 0.381 120.587 120.200 0.010 0.000 2.072 135 E HA -0.044 4.748 4.350 0.737 0.000 0.190 135 E C 1.789 178.359 176.600 -0.050 0.000 0.982 135 E CA 0.868 57.266 56.400 -0.003 0.000 0.803 135 E CB -0.371 29.329 29.700 0.000 0.000 0.755 135 E HN 0.585 nan 8.360 nan 0.000 0.453 136 L N -0.856 120.319 121.223 -0.080 0.000 2.179 136 L HA 0.053 4.836 4.340 0.737 0.000 0.208 136 L C 0.292 176.818 176.870 -0.574 0.000 1.096 136 L CA 0.601 55.266 54.840 -0.291 0.000 0.779 136 L CB 0.135 42.032 42.059 -0.269 0.000 0.922 136 L HN 0.080 nan 8.230 nan 0.000 0.443 137 F N 0.326 120.247 119.950 -0.048 0.000 2.523 137 F HA 0.315 5.284 4.527 0.736 0.000 0.322 137 F C -2.153 173.596 175.800 -0.085 0.000 1.361 137 F CA -2.277 55.696 58.000 -0.044 0.000 1.151 137 F CB 0.410 39.449 39.000 0.066 0.000 1.391 137 F HN -0.166 nan 8.300 nan 0.000 0.566 138 P HA 0.109 nan 4.420 nan 0.000 0.268 138 P C -0.193 177.033 177.300 -0.123 0.000 1.205 138 P CA 0.312 63.368 63.100 -0.073 0.000 0.771 138 P CB 1.597 33.240 31.700 -0.095 0.000 0.858 139 I N 3.681 124.195 120.570 -0.094 0.000 2.354 139 I HA 0.299 4.911 4.170 0.737 0.000 0.292 139 I C 0.125 176.132 176.117 -0.184 0.000 0.989 139 I CA -0.794 60.429 61.300 -0.128 0.000 1.188 139 I CB 1.099 39.052 38.000 -0.078 0.000 1.342 139 I HN 0.128 nan 8.210 nan 0.000 0.457 140 I N 7.336 127.745 120.570 -0.269 0.000 2.382 140 I HA 0.262 4.874 4.170 0.737 0.000 0.286 140 I C -0.319 175.669 176.117 -0.215 0.000 1.002 140 I CA -0.460 60.667 61.300 -0.288 0.000 1.135 140 I CB 1.761 39.447 38.000 -0.524 0.000 1.288 140 I HN 0.124 nan 8.210 nan 0.000 0.448 141 V N 5.002 124.850 119.914 -0.109 0.000 2.333 141 V HA 0.354 4.916 4.120 0.737 0.000 0.274 141 V C 0.329 176.467 176.094 0.073 0.000 1.028 141 V CA -0.490 61.769 62.300 -0.068 0.000 0.851 141 V CB 1.187 32.946 31.823 -0.107 0.000 1.000 141 V HN 0.752 nan 8.190 nan 0.000 0.456 142 S N 4.946 120.682 115.700 0.060 0.000 2.430 142 S HA 0.332 5.244 4.470 0.737 0.000 0.289 142 S C -0.352 174.439 174.600 0.319 0.000 1.143 142 S CA -0.433 57.917 58.200 0.250 0.000 1.067 142 S CB 0.567 63.896 63.200 0.215 0.000 0.964 142 S HN 0.802 nan 8.310 nan 0.000 0.485 143 Q N 3.801 123.765 119.800 0.274 0.000 2.325 143 Q HA 0.304 5.086 4.340 0.737 0.000 0.262 143 Q C -1.086 174.852 176.000 -0.103 0.000 0.968 143 Q CA -0.668 55.222 55.803 0.144 0.000 0.877 143 Q CB 1.108 29.994 28.738 0.246 0.000 1.253 143 Q HN 0.712 nan 8.270 nan 0.000 0.448 144 D N 1.161 121.361 120.400 -0.334 0.000 2.487 144 D HA 0.346 5.428 4.640 0.737 0.000 0.262 144 D C 0.325 176.501 176.300 -0.207 0.000 1.130 144 D CA -0.125 53.570 54.000 -0.508 0.000 1.038 144 D CB 1.076 41.338 40.800 -0.898 0.000 1.142 144 D HN 0.845 nan 8.370 nan 0.000 0.575 145 c N -0.571 117.928 118.600 -0.170 0.000 5.824 145 c HA -0.071 4.941 4.570 0.737 0.000 0.298 145 c C 1.572 175.649 174.090 -0.022 0.000 2.179 145 c CA 0.443 56.732 56.329 -0.067 0.000 1.933 145 c CB -2.117 40.377 42.510 -0.027 0.000 2.949 145 c HN 1.156 nan 8.230 nan 0.000 0.415 146 G N 0.425 109.211 108.800 -0.023 0.000 2.198 146 G HA2 -0.287 4.115 3.960 0.737 0.000 0.260 146 G HA3 -0.287 4.115 3.960 0.737 0.000 0.260 146 G C -0.104 174.823 174.900 0.046 0.000 1.025 146 G CA 0.846 45.944 45.100 -0.003 0.000 0.769 146 G HN 1.231 nan 8.290 nan 0.000 0.507 147 H N 0.494 119.556 119.070 -0.012 0.000 3.017 147 H HA 0.217 5.213 4.556 0.734 0.000 0.276 147 H C 1.494 176.832 175.328 0.016 0.000 1.062 147 H CA 0.486 56.534 56.048 0.000 0.000 1.486 147 H CB 0.805 30.569 29.762 0.003 0.000 1.507 147 H HN 0.341 nan 8.280 nan 0.000 0.508 148 E N 3.928 124.017 120.200 -0.185 0.000 2.070 148 E HA -0.235 4.558 4.350 0.737 0.000 0.197 148 E C 1.956 178.519 176.600 -0.061 0.000 1.004 148 E CA 1.868 58.205 56.400 -0.105 0.000 0.805 148 E CB -0.008 29.619 29.700 -0.122 0.000 0.744 148 E HN 0.871 nan 8.360 nan 0.000 0.451 149 E N -1.123 118.985 120.200 -0.153 0.000 2.077 149 E HA -0.169 4.623 4.350 0.737 0.000 0.193 149 E C 1.735 178.422 176.600 0.144 0.000 0.989 149 E CA 1.705 58.112 56.400 0.012 0.000 0.800 149 E CB -0.101 29.624 29.700 0.040 0.000 0.746 149 E HN 0.246 nan 8.360 nan 0.000 0.452 150 T N 0.462 115.208 114.554 0.320 0.000 2.821 150 T HA -0.085 4.707 4.350 0.737 0.000 0.267 150 T C 1.824 176.598 174.700 0.125 0.000 1.046 150 T CA 1.163 63.396 62.100 0.222 0.000 1.139 150 T CB -0.250 68.752 68.868 0.223 0.000 0.871 150 T HN 0.347 nan 8.240 nan 0.000 0.454 151 A N 1.453 124.363 122.820 0.149 0.000 1.902 151 A HA -0.166 4.596 4.320 0.737 0.000 0.217 151 A C 2.277 179.942 177.584 0.135 0.000 1.181 151 A CA 1.458 53.609 52.037 0.189 0.000 0.623 151 A CB -0.599 18.530 19.000 0.215 0.000 0.818 151 A HN 0.546 nan 8.150 nan 0.000 0.443 152 Q N -0.537 119.320 119.800 0.095 0.000 2.119 152 Q HA -0.102 4.680 4.340 0.737 0.000 0.201 152 Q C 2.152 178.190 176.000 0.064 0.000 0.972 152 Q CA 1.528 57.373 55.803 0.071 0.000 0.847 152 Q CB -0.362 28.402 28.738 0.044 0.000 0.903 152 Q HN 0.498 nan 8.270 nan 0.000 0.433 153 V N 1.185 121.143 119.914 0.073 0.000 2.261 153 V HA -0.275 4.287 4.120 0.737 0.000 0.246 153 V C 2.155 178.347 176.094 0.165 0.000 1.047 153 V CA 1.720 64.080 62.300 0.100 0.000 1.015 153 V CB -0.460 31.433 31.823 0.116 0.000 0.642 153 V HN 0.337 nan 8.190 nan 0.000 0.446 154 I N 0.520 121.114 120.570 0.040 0.000 2.226 154 I HA -0.240 4.372 4.170 0.737 0.000 0.245 154 I C 2.649 178.787 176.117 0.034 0.000 1.100 154 I CA 1.516 62.771 61.300 -0.075 0.000 1.374 154 I CB -0.642 37.014 38.000 -0.573 0.000 1.057 154 I HN 0.282 nan 8.210 nan 0.000 0.413 155 A N 0.784 123.627 122.820 0.039 0.000 1.978 155 A HA -0.232 4.530 4.320 0.737 0.000 0.220 155 A C 2.462 180.112 177.584 0.110 0.000 1.170 155 A CA 2.086 54.202 52.037 0.133 0.000 0.636 155 A CB -0.850 18.243 19.000 0.156 0.000 0.810 155 A HN 0.549 nan 8.150 nan 0.000 0.448 156 S N -1.599 114.147 115.700 0.077 0.000 2.469 156 S HA -0.158 4.754 4.470 0.737 0.000 0.238 156 S C 1.563 176.115 174.600 -0.081 0.000 0.998 156 S CA 1.178 59.364 58.200 -0.024 0.000 0.957 156 S CB -0.787 62.353 63.200 -0.100 0.000 0.764 156 S HN 0.580 nan 8.310 nan 0.000 0.514 157 Y N 2.665 122.955 120.300 -0.016 0.000 2.561 157 Y HA 0.294 4.828 4.550 -0.027 0.000 0.291 157 Y C 2.122 178.021 175.900 -0.001 0.000 1.141 157 Y CA 0.011 58.101 58.100 -0.015 0.000 1.303 157 Y CB -0.787 37.656 38.460 -0.029 0.000 1.015 157 Y HN 0.522 nan 8.280 nan 0.000 0.547 158 G N -0.011 108.871 108.800 0.137 0.000 2.596 158 G HA2 -0.374 4.028 3.960 0.737 0.000 0.295 158 G HA3 -0.374 4.028 3.960 0.737 0.000 0.295 158 G C 1.258 176.219 174.900 0.102 0.000 1.240 158 G CA 0.451 45.608 45.100 0.096 0.000 0.985 158 G HN 0.243 nan 8.290 nan 0.000 0.555 159 S N 1.145 116.891 115.700 0.077 0.000 2.555 159 S HA 0.222 5.134 4.470 0.737 0.000 0.230 159 S C 2.525 177.165 174.600 0.067 0.000 0.978 159 S CA 1.462 59.703 58.200 0.069 0.000 0.934 159 S CB -0.317 62.915 63.200 0.053 0.000 0.766 159 S HN 1.501 nan 8.310 nan 0.000 0.533 160 A N 1.202 124.071 122.820 0.083 0.000 2.076 160 A HA 0.122 4.884 4.320 0.737 0.000 0.220 160 A C 1.152 178.760 177.584 0.040 0.000 1.160 160 A CA 1.286 53.367 52.037 0.074 0.000 0.653 160 A CB -0.405 18.672 19.000 0.128 0.000 0.801 160 A HN 0.524 nan 8.150 nan 0.000 0.455 161 V N -5.459 114.479 119.914 0.040 0.000 3.160 161 V HA 0.742 5.304 4.120 0.737 0.000 0.310 161 V C -0.639 175.477 176.094 0.036 0.000 1.181 161 V CA -0.613 61.682 62.300 -0.008 0.000 1.047 161 V CB 1.621 33.391 31.823 -0.088 0.000 1.068 161 V HN -0.041 nan 8.190 nan 0.000 0.441 162 T N 1.585 116.153 114.554 0.024 0.000 2.770 162 T HA 0.443 5.236 4.350 0.737 0.000 0.283 162 T C -0.741 174.041 174.700 0.135 0.000 0.988 162 T CA -0.024 62.133 62.100 0.095 0.000 0.957 162 T CB 0.040 68.971 68.868 0.104 0.000 0.930 162 T HN 0.952 nan 8.240 nan 0.000 0.443 163 H N 4.756 123.862 119.070 0.060 0.000 2.594 163 H HA 0.590 5.598 4.556 0.753 0.000 0.304 163 H C -0.254 175.141 175.328 0.112 0.000 1.068 163 H CA -0.965 55.121 56.048 0.064 0.000 1.308 163 H CB 0.402 30.200 29.762 0.061 0.000 1.409 163 H HN 0.615 nan 8.280 nan 0.000 0.460 164 I N 2.237 122.959 120.570 0.254 0.000 2.693 164 I HA 0.565 5.177 4.170 0.737 0.000 0.303 164 I C -0.981 175.249 176.117 0.189 0.000 1.025 164 I CA -1.271 60.163 61.300 0.223 0.000 1.086 164 I CB 2.393 40.615 38.000 0.370 0.000 1.268 164 I HN 0.494 nan 8.210 nan 0.000 0.440 165 R N 3.349 123.906 120.500 0.095 0.000 2.439 165 R HA 0.299 5.081 4.340 0.737 0.000 0.310 165 R C -0.712 175.292 176.300 -0.492 0.000 0.955 165 R CA -0.854 55.173 56.100 -0.122 0.000 0.853 165 R CB 1.807 31.992 30.300 -0.192 0.000 1.171 165 R HN 0.620 nan 8.270 nan 0.000 0.449 166 Q N 5.266 124.636 119.800 -0.717 0.000 2.263 166 Q HA 0.014 4.796 4.340 0.737 0.000 0.289 166 Q C -1.451 174.044 176.000 -0.842 0.000 1.061 166 Q CA -0.772 54.250 55.803 -1.303 0.000 0.927 166 Q CB 1.118 29.381 28.738 -0.792 0.000 1.154 166 Q HN 0.422 nan 8.270 nan 0.000 0.378 167 P HA -0.033 nan 4.420 nan 0.000 0.222 167 P C -0.066 177.067 177.300 -0.278 0.000 1.153 167 P CA 0.549 63.392 63.100 -0.429 0.000 0.798 167 P CB 0.465 31.984 31.700 -0.300 0.000 0.796 168 D N 0.480 120.710 120.400 -0.283 0.000 2.467 168 D HA 0.184 5.266 4.640 0.737 0.000 0.220 168 D C 0.800 177.019 176.300 -0.135 0.000 1.103 168 D CA -0.388 53.519 54.000 -0.154 0.000 0.886 168 D CB 0.308 41.048 40.800 -0.100 0.000 1.025 168 D HN -0.006 nan 8.370 nan 0.000 0.514 169 L N 2.286 123.443 121.223 -0.111 0.000 2.629 169 L HA 0.086 4.868 4.340 0.737 0.000 0.230 169 L C 1.190 178.029 176.870 -0.051 0.000 1.151 169 L CA -0.218 54.568 54.840 -0.089 0.000 0.924 169 L CB -0.326 41.681 42.059 -0.087 0.000 1.137 169 L HN 0.243 nan 8.230 nan 0.000 0.457 170 S N -0.976 114.700 115.700 -0.039 0.000 2.593 170 S HA 0.153 5.066 4.470 0.737 0.000 0.269 170 S C 0.252 174.847 174.600 -0.008 0.000 1.334 170 S CA -0.693 57.495 58.200 -0.020 0.000 1.015 170 S CB 0.944 64.136 63.200 -0.013 0.000 0.912 170 S HN 0.157 nan 8.310 nan 0.000 0.541 171 N N 0.329 119.024 118.700 -0.008 0.000 2.525 171 N HA 0.403 5.586 4.740 0.737 0.000 0.271 171 N C -0.652 174.857 175.510 -0.001 0.000 1.194 171 N CA -0.142 52.904 53.050 -0.007 0.000 0.964 171 N CB 0.187 38.665 38.487 -0.016 0.000 1.126 171 N HN 0.609 nan 8.380 nan 0.000 0.452 172 I N 1.004 121.571 120.570 -0.005 0.000 2.412 172 I HA 0.380 4.992 4.170 0.737 0.000 0.296 172 I C 0.230 176.300 176.117 -0.077 0.000 0.987 172 I CA -1.130 60.171 61.300 0.002 0.000 1.180 172 I CB 1.548 39.593 38.000 0.076 0.000 1.340 172 I HN 0.445 nan 8.210 nan 0.000 0.455 173 A N 6.559 129.354 122.820 -0.040 0.000 2.451 173 A HA 0.472 5.234 4.320 0.737 0.000 0.266 173 A C -0.010 177.487 177.584 -0.145 0.000 1.119 173 A CA -0.348 51.652 52.037 -0.062 0.000 0.786 173 A CB 0.010 19.010 19.000 -0.001 0.000 1.061 173 A HN 0.605 nan 8.150 nan 0.000 0.503 174 V N 1.166 120.928 119.914 -0.254 0.000 2.966 174 V HA 0.516 5.078 4.120 0.737 0.000 0.317 174 V C 0.089 176.167 176.094 -0.027 0.000 1.070 174 V CA -1.101 60.954 62.300 -0.408 0.000 1.008 174 V CB 1.193 32.689 31.823 -0.545 0.000 1.070 174 V HN 0.835 nan 8.190 nan 0.000 0.457 175 Q N 1.835 121.737 119.800 0.169 0.000 2.396 175 Q HA 0.315 5.098 4.340 0.737 0.000 0.221 175 Q C -1.712 174.322 176.000 0.055 0.000 1.025 175 Q CA -1.691 54.181 55.803 0.115 0.000 0.946 175 Q CB 0.770 29.578 28.738 0.116 0.000 1.224 175 Q HN 0.612 nan 8.270 nan 0.000 0.539 176 P HA -0.149 nan 4.420 nan 0.000 0.221 176 P C 0.266 177.579 177.300 0.021 0.000 1.145 176 P CA 1.286 64.395 63.100 0.015 0.000 0.795 176 P CB 0.174 31.879 31.700 0.007 0.000 0.775 177 D N -2.764 117.616 120.400 -0.034 0.000 2.339 177 D HA -0.077 5.005 4.640 0.737 0.000 0.217 177 D C 0.631 177.080 176.300 0.249 0.000 1.050 177 D CA 0.444 54.449 54.000 0.009 0.000 0.856 177 D CB -1.104 39.628 40.800 -0.114 0.000 0.922 177 D HN 0.348 nan 8.370 nan 0.000 0.518 178 H N -0.574 118.664 119.070 0.280 0.000 2.510 178 H HA 0.312 5.311 4.556 0.738 0.000 0.266 178 H C 1.064 176.492 175.328 0.168 0.000 1.146 178 H CA -0.719 55.597 56.048 0.446 0.000 0.993 178 H CB 0.715 30.850 29.762 0.621 0.000 1.727 178 H HN -0.212 nan 8.280 nan 0.000 0.590 179 R N 1.197 121.773 120.500 0.126 0.000 2.117 179 R HA -0.109 4.674 4.340 0.737 0.000 0.243 179 R C 1.360 177.593 176.300 -0.111 0.000 1.143 179 R CA 1.195 57.290 56.100 -0.008 0.000 0.968 179 R CB -0.098 30.187 30.300 -0.025 0.000 0.863 179 R HN 0.378 nan 8.270 nan 0.000 0.444 180 K N -0.919 119.280 120.400 -0.334 0.000 2.487 180 K HA 0.043 4.806 4.320 0.737 0.000 0.192 180 K C 0.325 176.593 176.600 -0.554 0.000 1.027 180 K CA 0.430 56.382 56.287 -0.558 0.000 1.054 180 K CB 0.208 32.172 32.500 -0.893 0.000 0.824 180 K HN 0.150 nan 8.250 nan 0.000 0.510 181 F N 0.019 120.105 119.950 0.227 0.000 2.791 181 F HA 0.143 5.111 4.527 0.736 0.000 0.308 181 F C 1.741 177.697 175.800 0.261 0.000 1.138 181 F CA -0.750 57.442 58.000 0.319 0.000 1.294 181 F CB 0.473 39.686 39.000 0.355 0.000 0.975 181 F HN -0.094 nan 8.300 nan 0.000 0.512 182 Q N 1.610 121.533 119.800 0.205 0.000 2.133 182 Q HA -0.157 4.625 4.340 0.737 0.000 0.208 182 Q C 2.366 178.465 176.000 0.166 0.000 0.991 182 Q CA 2.389 58.254 55.803 0.104 0.000 0.867 182 Q CB -0.682 28.065 28.738 0.016 0.000 0.911 182 Q HN 0.479 nan 8.270 nan 0.000 0.417 183 G N -1.229 107.643 108.800 0.120 0.000 2.442 183 G HA2 -0.276 4.126 3.960 0.737 0.000 0.219 183 G HA3 -0.276 4.126 3.960 0.737 0.000 0.219 183 G C 0.955 175.834 174.900 -0.035 0.000 1.141 183 G CA 1.023 46.126 45.100 0.005 0.000 0.763 183 G HN 0.500 nan 8.290 nan 0.000 0.554 184 Y N -0.925 119.414 120.300 0.065 0.000 2.314 184 Y HA 0.003 4.996 4.550 0.738 0.000 0.293 184 Y C 2.583 178.406 175.900 -0.128 0.000 1.129 184 Y CA 0.908 58.916 58.100 -0.153 0.000 1.201 184 Y CB -0.221 37.832 38.460 -0.679 0.000 0.999 184 Y HN 0.185 nan 8.280 nan 0.000 0.541 185 Y N 0.310 120.603 120.300 -0.012 0.000 2.200 185 Y HA -0.204 4.788 4.550 0.736 0.000 0.290 185 Y C 2.213 178.162 175.900 0.080 0.000 1.137 185 Y CA 1.234 59.344 58.100 0.017 0.000 1.163 185 Y CB -0.370 38.117 38.460 0.044 0.000 0.988 185 Y HN -0.015 nan 8.280 nan 0.000 0.518 186 K N -0.094 120.445 120.400 0.232 0.000 2.057 186 K HA -0.143 4.619 4.320 0.737 0.000 0.206 186 K C 1.991 178.721 176.600 0.217 0.000 1.050 186 K CA 1.595 57.986 56.287 0.174 0.000 0.935 186 K CB -0.365 32.195 32.500 0.100 0.000 0.715 186 K HN 0.298 nan 8.250 nan 0.000 0.439 187 I N 1.063 121.764 120.570 0.217 0.000 2.226 187 I HA -0.287 4.325 4.170 0.737 0.000 0.245 187 I C 2.496 178.863 176.117 0.417 0.000 1.100 187 I CA 1.131 62.631 61.300 0.333 0.000 1.374 187 I CB -0.339 37.840 38.000 0.298 0.000 1.057 187 I HN 0.146 nan 8.210 nan 0.000 0.413 188 A N 0.692 123.715 122.820 0.338 0.000 1.933 188 A HA -0.247 4.515 4.320 0.737 0.000 0.218 188 A C 2.434 180.332 177.584 0.523 0.000 1.175 188 A CA 1.783 54.071 52.037 0.418 0.000 0.628 188 A CB -0.643 18.455 19.000 0.163 0.000 0.814 188 A HN 0.389 nan 8.150 nan 0.000 0.444 189 R N -1.213 119.508 120.500 0.369 0.000 2.096 189 R HA -0.194 4.588 4.340 0.737 0.000 0.235 189 R C 2.154 178.669 176.300 0.359 0.000 1.127 189 R CA 1.791 58.091 56.100 0.333 0.000 0.968 189 R CB -0.575 29.867 30.300 0.237 0.000 0.861 189 R HN 0.830 nan 8.270 nan 0.000 0.440 190 H N -1.155 118.050 119.070 0.225 0.000 2.321 190 H HA -0.174 4.822 4.556 0.734 0.000 0.300 190 H C 1.539 176.946 175.328 0.133 0.000 1.087 190 H CA 1.745 57.897 56.048 0.174 0.000 1.319 190 H CB -0.004 29.833 29.762 0.124 0.000 1.379 190 H HN 0.256 nan 8.280 nan 0.000 0.501 191 Y N 0.919 121.194 120.300 -0.041 0.000 2.165 191 Y HA -0.217 4.777 4.550 0.740 0.000 0.286 191 Y C 3.031 178.666 175.900 -0.442 0.000 1.155 191 Y CA 1.726 59.625 58.100 -0.335 0.000 1.164 191 Y CB -0.327 37.921 38.460 -0.353 0.000 0.978 191 Y HN 0.162 nan 8.280 nan 0.000 0.513 192 R N -0.983 119.437 120.500 -0.134 0.000 2.081 192 R HA -0.250 4.533 4.340 0.737 0.000 0.235 192 R C 2.166 178.456 176.300 -0.017 0.000 1.131 192 R CA 1.952 57.903 56.100 -0.248 0.000 0.960 192 R CB -0.770 29.481 30.300 -0.082 0.000 0.856 192 R HN 0.510 nan 8.270 nan 0.000 0.436 193 W N 0.622 121.888 121.300 -0.056 0.000 2.379 193 W HA -0.069 5.030 4.660 0.732 0.000 0.307 193 W C 2.067 178.515 176.519 -0.119 0.000 1.200 193 W CA 1.935 59.272 57.345 -0.014 0.000 1.297 193 W CB -0.365 29.133 29.460 0.062 0.000 1.140 193 W HN 0.190 nan 8.180 nan 0.000 0.507 194 A N 0.238 122.992 122.820 -0.111 0.000 1.902 194 A HA -0.163 4.599 4.320 0.737 0.000 0.217 194 A C 2.060 179.220 177.584 -0.708 0.000 1.181 194 A CA 1.795 53.567 52.037 -0.442 0.000 0.623 194 A CB -1.084 17.649 19.000 -0.445 0.000 0.818 194 A HN 0.378 nan 8.150 nan 0.000 0.443 195 L N -0.708 120.002 121.223 -0.855 0.000 2.093 195 L HA -0.101 4.681 4.340 0.737 0.000 0.208 195 L C 2.801 179.054 176.870 -1.027 0.000 1.085 195 L CA 0.964 55.085 54.840 -1.198 0.000 0.755 195 L CB -0.707 40.209 42.059 -1.905 0.000 0.904 195 L HN 0.494 nan 8.230 nan 0.000 0.435 196 G N -1.080 107.346 108.800 -0.624 0.000 2.422 196 G HA2 -0.229 4.174 3.960 0.737 0.000 0.218 196 G HA3 -0.229 4.174 3.960 0.737 0.000 0.218 196 G C 1.522 176.243 174.900 -0.299 0.000 1.146 196 G CA 0.198 45.195 45.100 -0.172 0.000 0.769 196 G HN 0.250 nan 8.290 nan 0.000 0.547 197 Q N -0.105 119.374 119.800 -0.535 0.000 2.050 197 Q HA -0.056 4.727 4.340 0.737 0.000 0.202 197 Q C 2.569 178.485 176.000 -0.139 0.000 0.980 197 Q CA 0.826 56.386 55.803 -0.406 0.000 0.840 197 Q CB -0.442 27.913 28.738 -0.638 0.000 0.898 197 Q HN 0.502 nan 8.270 nan 0.000 0.424 198 I N -0.287 120.032 120.570 -0.419 0.000 2.394 198 I HA -0.189 4.424 4.170 0.737 0.000 0.251 198 I C 1.590 177.440 176.117 -0.446 0.000 1.136 198 I CA 1.194 62.204 61.300 -0.485 0.000 1.425 198 I CB -0.078 37.360 38.000 -0.936 0.000 1.079 198 I HN 0.049 nan 8.210 nan 0.000 0.425 199 F N -1.827 117.954 119.950 -0.282 0.000 2.582 199 F HA 0.019 4.991 4.527 0.742 0.000 0.290 199 F C 2.236 177.913 175.800 -0.205 0.000 1.115 199 F CA 0.245 58.093 58.000 -0.254 0.000 1.445 199 F CB -0.113 38.682 39.000 -0.341 0.000 1.126 199 F HN 0.091 nan 8.300 nan 0.000 0.574 200 H N -1.088 118.061 119.070 0.132 0.000 2.355 200 H HA 0.059 5.058 4.556 0.738 0.000 0.312 200 H C 1.754 177.062 175.328 -0.034 0.000 1.051 200 H CA 0.932 57.017 56.048 0.062 0.000 1.389 200 H CB -0.789 29.003 29.762 0.050 0.000 1.455 200 H HN 0.070 nan 8.280 nan 0.000 0.575 201 N N 1.097 119.815 118.700 0.029 0.000 2.028 201 N HA -0.137 5.046 4.740 0.737 0.000 0.194 201 N C 1.668 177.023 175.510 -0.259 0.000 1.050 201 N CA 1.303 54.257 53.050 -0.160 0.000 0.848 201 N CB -0.518 37.796 38.487 -0.287 0.000 1.038 201 N HN 0.062 nan 8.380 nan 0.000 0.423 202 F N 0.794 120.621 119.950 -0.206 0.000 2.558 202 F HA 0.152 5.123 4.527 0.740 0.000 0.298 202 F C 1.259 176.778 175.800 -0.467 0.000 1.119 202 F CA 0.613 58.403 58.000 -0.349 0.000 1.451 202 F CB -0.562 38.235 39.000 -0.338 0.000 1.091 202 F HN 0.247 nan 8.300 nan 0.000 0.563 203 N N -0.282 118.366 118.700 -0.086 0.000 2.735 203 N HA -0.276 4.906 4.740 0.737 0.000 0.248 203 N C -0.608 174.866 175.510 -0.059 0.000 1.083 203 N CA -0.250 52.773 53.050 -0.045 0.000 0.703 203 N CB -1.182 37.264 38.487 -0.068 0.000 1.005 203 N HN 0.312 nan 8.380 nan 0.000 0.550 204 Y N -0.146 120.187 120.300 0.054 0.000 2.326 204 Y HA 0.193 5.185 4.550 0.738 0.000 0.333 204 Y C -0.880 175.121 175.900 0.169 0.000 1.240 204 Y CA -1.306 56.808 58.100 0.023 0.000 1.365 204 Y CB 0.455 38.824 38.460 -0.152 0.000 1.289 204 Y HN 0.119 nan 8.280 nan 0.000 0.548 205 P HA 0.153 nan 4.420 nan 0.000 0.240 205 P C -0.513 176.966 177.300 0.299 0.000 1.190 205 P CA 0.913 64.178 63.100 0.274 0.000 0.781 205 P CB 0.703 32.544 31.700 0.235 0.000 0.931 206 A N -1.050 121.947 122.820 0.295 0.000 2.540 206 A HA 0.732 5.494 4.320 0.737 0.000 0.291 206 A C -1.887 175.667 177.584 -0.051 0.000 1.083 206 A CA -0.098 52.059 52.037 0.200 0.000 0.650 206 A CB 0.951 19.892 19.000 -0.098 0.000 1.292 206 A HN 0.152 nan 8.150 nan 0.000 0.435 207 A N -0.582 122.128 122.820 -0.183 0.000 2.594 207 A HA 0.659 5.421 4.320 0.737 0.000 0.296 207 A C -1.529 175.743 177.584 -0.520 0.000 1.061 207 A CA -0.304 51.455 52.037 -0.463 0.000 0.689 207 A CB 1.071 19.660 19.000 -0.685 0.000 1.280 207 A HN 1.741 nan 8.150 nan 0.000 0.406 208 V N 1.905 121.468 119.914 -0.585 0.000 2.370 208 V HA 0.430 4.992 4.120 0.737 0.000 0.279 208 V C -0.129 175.602 176.094 -0.605 0.000 1.029 208 V CA -0.472 61.408 62.300 -0.699 0.000 0.870 208 V CB 1.318 32.627 31.823 -0.856 0.000 0.984 208 V HN 0.656 nan 8.190 nan 0.000 0.451 209 V N 6.542 126.015 119.914 -0.735 0.000 2.383 209 V HA 0.565 5.128 4.120 0.737 0.000 0.275 209 V C -0.021 175.888 176.094 -0.310 0.000 1.036 209 V CA -0.378 61.528 62.300 -0.655 0.000 0.889 209 V CB 1.512 32.719 31.823 -1.026 0.000 0.985 209 V HN 0.746 nan 8.190 nan 0.000 0.459 210 V N 1.744 121.545 119.914 -0.188 0.000 2.789 210 V HA 0.694 5.256 4.120 0.737 0.000 0.311 210 V C -0.472 175.608 176.094 -0.024 0.000 1.073 210 V CA -0.762 61.521 62.300 -0.029 0.000 0.921 210 V CB 2.114 33.912 31.823 -0.043 0.000 1.009 210 V HN 0.784 nan 8.190 nan 0.000 0.426 211 E N 2.091 122.333 120.200 0.070 0.000 2.283 211 E HA 0.213 5.005 4.350 0.737 0.000 0.267 211 E C -0.016 176.615 176.600 0.052 0.000 1.045 211 E CA -0.009 56.439 56.400 0.079 0.000 0.884 211 E CB 1.568 31.366 29.700 0.163 0.000 1.106 211 E HN 0.991 nan 8.360 nan 0.000 0.408 212 D N 0.625 121.060 120.400 0.058 0.000 2.392 212 D HA -0.165 4.917 4.640 0.737 0.000 0.228 212 D C 0.517 176.935 176.300 0.197 0.000 1.003 212 D CA 0.608 54.650 54.000 0.070 0.000 0.917 212 D CB -0.097 40.739 40.800 0.060 0.000 0.890 212 D HN 0.341 nan 8.370 nan 0.000 0.532 213 D N 0.007 120.558 120.400 0.251 0.000 2.463 213 D HA 0.091 5.173 4.640 0.737 0.000 0.224 213 D C 0.182 176.734 176.300 0.420 0.000 1.174 213 D CA -0.458 53.862 54.000 0.534 0.000 0.829 213 D CB -0.340 40.612 40.800 0.253 0.000 0.993 213 D HN 0.217 nan 8.370 nan 0.000 0.497 214 L N 0.454 121.761 121.223 0.141 0.000 2.317 214 L HA 0.460 5.242 4.340 0.737 0.000 0.281 214 L C 0.082 176.889 176.870 -0.104 0.000 1.024 214 L CA -0.926 53.951 54.840 0.061 0.000 0.810 214 L CB 2.330 44.426 42.059 0.063 0.000 1.240 214 L HN -0.026 nan 8.230 nan 0.000 0.427 215 E N 2.304 122.453 120.200 -0.085 0.000 2.179 215 E HA 0.509 5.301 4.350 0.737 0.000 0.275 215 E C -1.016 175.527 176.600 -0.095 0.000 0.945 215 E CA -0.803 55.512 56.400 -0.141 0.000 0.792 215 E CB 2.132 31.759 29.700 -0.123 0.000 1.125 215 E HN 0.409 nan 8.360 nan 0.000 0.397 216 V N 1.306 121.120 119.914 -0.167 0.000 2.716 216 V HA 0.826 5.388 4.120 0.737 0.000 0.304 216 V C 0.263 176.318 176.094 -0.065 0.000 1.053 216 V CA -0.551 61.610 62.300 -0.232 0.000 0.984 216 V CB 1.133 32.513 31.823 -0.738 0.000 1.021 216 V HN 0.802 nan 8.190 nan 0.000 0.467 217 A N 3.809 126.603 122.820 -0.044 0.000 2.313 217 A HA 0.670 5.432 4.320 0.737 0.000 0.261 217 A C -1.235 176.156 177.584 -0.321 0.000 1.090 217 A CA -1.314 50.661 52.037 -0.103 0.000 0.807 217 A CB -0.002 18.970 19.000 -0.047 0.000 1.055 217 A HN 0.795 nan 8.150 nan 0.000 0.492 218 P HA -0.125 nan 4.420 nan 0.000 0.219 218 P C 0.154 177.423 177.300 -0.051 0.000 1.146 218 P CA 1.682 64.295 63.100 -0.811 0.000 0.808 218 P CB -0.036 31.491 31.700 -0.288 0.000 0.779 219 D N -2.142 118.264 120.400 0.009 0.000 2.427 219 D HA -0.011 5.071 4.640 0.737 0.000 0.224 219 D C 1.324 177.690 176.300 0.109 0.000 1.157 219 D CA -0.724 53.278 54.000 0.002 0.000 0.828 219 D CB -1.355 39.140 40.800 -0.509 0.000 0.974 219 D HN 0.098 nan 8.370 nan 0.000 0.498 220 F N 0.807 120.717 119.950 -0.067 0.000 2.095 220 F HA -0.151 4.825 4.527 0.748 0.000 0.298 220 F C 1.345 177.089 175.800 -0.094 0.000 1.104 220 F CA 1.558 59.477 58.000 -0.136 0.000 1.232 220 F CB -0.144 38.684 39.000 -0.288 0.000 0.987 220 F HN -0.090 nan 8.300 nan 0.000 0.475 221 F N 0.521 120.582 119.950 0.186 0.000 2.163 221 F HA -0.074 4.889 4.527 0.726 0.000 0.297 221 F C 2.469 178.301 175.800 0.053 0.000 1.094 221 F CA 1.338 59.245 58.000 -0.156 0.000 1.290 221 F CB -1.003 37.685 39.000 -0.519 0.000 1.017 221 F HN -0.003 nan 8.300 nan 0.000 0.483 222 E N -0.010 120.403 120.200 0.355 0.000 2.085 222 E HA -0.297 4.496 4.350 0.737 0.000 0.194 222 E C 2.098 178.833 176.600 0.225 0.000 0.994 222 E CA 1.521 58.125 56.400 0.341 0.000 0.801 222 E CB -0.678 29.220 29.700 0.331 0.000 0.743 222 E HN 0.473 nan 8.360 nan 0.000 0.453 223 Y N -0.153 120.079 120.300 -0.114 0.000 2.128 223 Y HA -0.205 4.786 4.550 0.734 0.000 0.284 223 Y C 1.748 177.329 175.900 -0.531 0.000 1.154 223 Y CA 2.061 59.806 58.100 -0.591 0.000 1.149 223 Y CB -0.650 37.286 38.460 -0.875 0.000 0.976 223 Y HN 0.124 nan 8.280 nan 0.000 0.505 224 F N -0.073 119.668 119.950 -0.349 0.000 2.234 224 F HA -0.168 4.800 4.527 0.735 0.000 0.299 224 F C 2.580 178.330 175.800 -0.084 0.000 1.087 224 F CA 1.301 59.085 58.000 -0.360 0.000 1.340 224 F CB -0.439 38.359 39.000 -0.337 0.000 1.031 224 F HN 0.117 nan 8.300 nan 0.000 0.500 225 Q N 0.886 120.848 119.800 0.270 0.000 2.124 225 Q HA -0.123 4.659 4.340 0.737 0.000 0.202 225 Q C 2.124 178.227 176.000 0.170 0.000 0.977 225 Q CA 1.837 57.817 55.803 0.295 0.000 0.850 225 Q CB -0.402 28.568 28.738 0.388 0.000 0.901 225 Q HN 0.314 nan 8.270 nan 0.000 0.429 226 A N -0.761 122.107 122.820 0.079 0.000 1.968 226 A HA -0.085 4.677 4.320 0.737 0.000 0.217 226 A C 2.134 179.686 177.584 -0.053 0.000 1.169 226 A CA 1.730 53.792 52.037 0.042 0.000 0.638 226 A CB -0.715 18.340 19.000 0.093 0.000 0.812 226 A HN 0.576 nan 8.150 nan 0.000 0.446 227 T N -4.607 109.835 114.554 -0.187 0.000 3.057 227 T HA -0.043 4.749 4.350 0.737 0.000 0.254 227 T C 1.721 176.409 174.700 -0.020 0.000 1.094 227 T CA 0.904 62.876 62.100 -0.213 0.000 1.088 227 T CB -0.437 68.121 68.868 -0.517 0.000 0.934 227 T HN 0.342 nan 8.240 nan 0.000 0.497 228 Y N 4.391 124.645 120.300 -0.076 0.000 2.151 228 Y HA 0.011 5.005 4.550 0.740 0.000 0.284 228 Y C -1.043 174.847 175.900 -0.017 0.000 1.166 228 Y CA 0.819 58.908 58.100 -0.018 0.000 1.163 228 Y CB -1.402 37.063 38.460 0.009 0.000 0.974 228 Y HN 0.202 nan 8.280 nan 0.000 0.511 229 P HA -0.158 nan 4.420 nan 0.000 0.218 229 P C 1.991 179.219 177.300 -0.119 0.000 1.149 229 P CA 1.601 64.584 63.100 -0.196 0.000 0.817 229 P CB -0.177 31.457 31.700 -0.111 0.000 0.785 230 L N -1.271 119.908 121.223 -0.072 0.000 2.027 230 L HA -0.149 4.633 4.340 0.737 0.000 0.206 230 L C 2.553 179.404 176.870 -0.032 0.000 1.074 230 L CA 0.934 55.737 54.840 -0.061 0.000 0.745 230 L CB -1.041 40.966 42.059 -0.087 0.000 0.898 230 L HN -0.036 nan 8.230 nan 0.000 0.433 231 L N 0.049 121.274 121.223 0.005 0.000 2.046 231 L HA -0.219 4.563 4.340 0.737 0.000 0.208 231 L C 2.460 179.351 176.870 0.036 0.000 1.077 231 L CA 1.834 56.712 54.840 0.064 0.000 0.747 231 L CB -0.494 41.657 42.059 0.154 0.000 0.896 231 L HN 0.090 nan 8.230 nan 0.000 0.432 232 K N -0.867 119.504 120.400 -0.049 0.000 2.097 232 K HA -0.060 4.703 4.320 0.737 0.000 0.206 232 K C 1.943 178.513 176.600 -0.050 0.000 1.049 232 K CA 1.226 57.462 56.287 -0.085 0.000 0.933 232 K CB -0.232 32.117 32.500 -0.253 0.000 0.717 232 K HN 0.485 nan 8.250 nan 0.000 0.442 233 A N 0.807 123.596 122.820 -0.051 0.000 2.030 233 A HA -0.054 4.708 4.320 0.737 0.000 0.215 233 A C 0.593 178.173 177.584 -0.006 0.000 1.164 233 A CA 0.502 52.521 52.037 -0.030 0.000 0.697 233 A CB 0.201 19.178 19.000 -0.037 0.000 0.827 233 A HN 0.108 nan 8.150 nan 0.000 0.457 234 D N -0.134 120.268 120.400 0.004 0.000 2.443 234 D HA 0.277 5.359 4.640 0.737 0.000 0.221 234 D C -1.826 174.499 176.300 0.041 0.000 1.097 234 D CA -2.181 51.830 54.000 0.019 0.000 0.865 234 D CB 1.447 42.254 40.800 0.011 0.000 1.034 234 D HN 0.074 nan 8.370 nan 0.000 0.511 235 P HA -0.110 nan 4.420 nan 0.000 0.228 235 P C 0.936 178.268 177.300 0.053 0.000 1.151 235 P CA 0.534 63.663 63.100 0.049 0.000 0.770 235 P CB 0.189 31.909 31.700 0.034 0.000 0.786 236 S N -1.445 114.285 115.700 0.050 0.000 2.562 236 S HA 0.066 4.978 4.470 0.737 0.000 0.221 236 S C 0.854 175.497 174.600 0.072 0.000 0.975 236 S CA -0.145 58.083 58.200 0.047 0.000 0.918 236 S CB -0.808 62.427 63.200 0.059 0.000 0.772 236 S HN 0.057 nan 8.310 nan 0.000 0.531 237 L N 1.972 123.258 121.223 0.105 0.000 2.322 237 L HA 0.430 5.213 4.340 0.737 0.000 0.279 237 L C 0.736 177.788 176.870 0.303 0.000 1.036 237 L CA -0.910 54.037 54.840 0.178 0.000 0.807 237 L CB 1.294 43.430 42.059 0.128 0.000 1.226 237 L HN 0.536 nan 8.230 nan 0.000 0.433 238 W N 2.732 124.088 121.300 0.092 0.000 2.714 238 W HA 0.425 5.529 4.660 0.740 0.000 0.353 238 W C -0.355 176.276 176.519 0.186 0.000 0.999 238 W CA -1.325 56.086 57.345 0.109 0.000 1.629 238 W CB -0.839 28.660 29.460 0.066 0.000 1.106 238 W HN 0.535 nan 8.180 nan 0.000 0.545 239 c N -0.048 118.760 118.600 0.346 0.000 3.306 239 c HA 0.813 5.825 4.570 0.737 0.000 0.335 239 c C -1.112 173.159 174.090 0.301 0.000 1.382 239 c CA -0.731 55.770 56.329 0.287 0.000 1.254 239 c CB 1.509 44.190 42.510 0.286 0.000 1.555 239 c HN -0.062 nan 8.230 nan 0.000 0.463 240 V N 2.424 122.536 119.914 0.330 0.000 2.487 240 V HA 0.774 5.336 4.120 0.737 0.000 0.298 240 V C 0.074 176.458 176.094 0.484 0.000 1.028 240 V CA 0.076 62.546 62.300 0.284 0.000 0.860 240 V CB 1.589 33.492 31.823 0.134 0.000 0.991 240 V HN 1.139 nan 8.190 nan 0.000 0.427 241 S N 3.014 118.969 115.700 0.425 0.000 2.532 241 S HA 0.721 5.633 4.470 0.737 0.000 0.301 241 S C 0.848 175.721 174.600 0.455 0.000 1.083 241 S CA 0.156 58.654 58.200 0.497 0.000 1.025 241 S CB 2.017 65.429 63.200 0.353 0.000 1.056 241 S HN 1.009 nan 8.310 nan 0.000 0.494 242 A N 3.674 126.792 122.820 0.497 0.000 2.238 242 A HA 0.215 4.977 4.320 0.737 0.000 0.208 242 A C 0.375 178.102 177.584 0.238 0.000 1.177 242 A CA -0.260 51.927 52.037 0.250 0.000 0.804 242 A CB -0.083 19.165 19.000 0.413 0.000 0.823 242 A HN 0.788 nan 8.150 nan 0.000 0.482 243 W N 1.056 122.412 121.300 0.093 0.000 2.478 243 W HA 0.424 5.524 4.660 0.734 0.000 0.318 243 W C -1.120 175.420 176.519 0.034 0.000 1.062 243 W CA -0.934 56.445 57.345 0.057 0.000 1.210 243 W CB 1.004 30.504 29.460 0.068 0.000 1.325 243 W HN 0.182 nan 8.180 nan 0.000 0.496 244 N N 4.078 122.545 118.700 -0.387 0.000 2.457 244 N HA 0.038 5.220 4.740 0.737 0.000 0.250 244 N C 0.582 175.838 175.510 -0.423 0.000 0.982 244 N CA 0.110 52.995 53.050 -0.276 0.000 0.941 244 N CB 0.718 39.060 38.487 -0.241 0.000 1.120 244 N HN 0.386 nan 8.380 nan 0.000 0.505 245 D N 1.841 122.203 120.400 -0.062 0.000 2.221 245 D HA -0.110 4.972 4.640 0.737 0.000 0.204 245 D C -0.293 175.978 176.300 -0.049 0.000 0.982 245 D CA 1.050 55.088 54.000 0.064 0.000 0.857 245 D CB 0.348 41.177 40.800 0.048 0.000 0.934 245 D HN 0.531 nan 8.370 nan 0.000 0.475 246 N N 0.181 118.819 118.700 -0.104 0.000 2.761 246 N HA 0.129 5.311 4.740 0.737 0.000 0.317 246 N C 0.674 176.124 175.510 -0.100 0.000 1.546 246 N CA -0.024 52.971 53.050 -0.092 0.000 1.015 246 N CB 1.127 39.558 38.487 -0.094 0.000 1.343 246 N HN -0.012 nan 8.380 nan 0.000 0.504 247 G N 0.666 109.354 108.800 -0.186 0.000 3.518 247 G HA2 -0.046 4.356 3.960 0.737 0.000 0.273 247 G HA3 -0.046 4.356 3.960 0.737 0.000 0.273 247 G C 0.641 175.459 174.900 -0.136 0.000 1.199 247 G CA -0.325 44.652 45.100 -0.205 0.000 0.899 247 G HN 0.276 nan 8.290 nan 0.000 0.533 248 K N -0.187 120.176 120.400 -0.061 0.000 2.276 248 K HA 0.244 5.007 4.320 0.737 0.000 0.259 248 K C 1.053 177.642 176.600 -0.018 0.000 1.001 248 K CA -0.098 56.183 56.287 -0.010 0.000 0.927 248 K CB 1.349 33.860 32.500 0.018 0.000 0.969 248 K HN -0.009 nan 8.250 nan 0.000 0.490 249 E N 1.199 121.394 120.200 -0.007 0.000 2.086 249 E HA -0.263 4.529 4.350 0.737 0.000 0.200 249 E C 1.448 178.035 176.600 -0.020 0.000 1.012 249 E CA 1.839 58.231 56.400 -0.013 0.000 0.812 249 E CB 0.014 29.711 29.700 -0.005 0.000 0.743 249 E HN 0.632 nan 8.360 nan 0.000 0.453 250 Q N -0.901 118.880 119.800 -0.032 0.000 2.488 250 Q HA 0.034 4.816 4.340 0.737 0.000 0.211 250 Q C 1.192 177.181 176.000 -0.019 0.000 0.967 250 Q CA 0.782 56.556 55.803 -0.048 0.000 0.926 250 Q CB 0.157 28.843 28.738 -0.087 0.000 0.992 250 Q HN 0.497 nan 8.270 nan 0.000 0.506 251 M N -0.059 119.551 119.600 0.016 0.000 2.346 251 M HA 0.132 5.054 4.480 0.737 0.000 0.280 251 M C 0.101 176.448 176.300 0.079 0.000 1.075 251 M CA -0.133 55.218 55.300 0.085 0.000 0.989 251 M CB 1.133 33.794 32.600 0.101 0.000 1.447 251 M HN -0.154 nan 8.290 nan 0.000 0.511 252 V N -3.587 116.348 119.914 0.033 0.000 2.914 252 V HA 0.582 5.145 4.120 0.737 0.000 0.314 252 V C -1.116 174.993 176.094 0.025 0.000 1.084 252 V CA -0.949 61.371 62.300 0.034 0.000 0.963 252 V CB 2.262 34.089 31.823 0.007 0.000 1.025 252 V HN -0.016 nan 8.190 nan 0.000 0.432 253 D N 2.561 122.984 120.400 0.038 0.000 2.411 253 D HA 0.269 5.351 4.640 0.737 0.000 0.225 253 D C 1.381 177.690 176.300 0.014 0.000 1.156 253 D CA 0.583 54.597 54.000 0.024 0.000 0.874 253 D CB 1.574 42.395 40.800 0.035 0.000 1.034 253 D HN 0.881 nan 8.370 nan 0.000 0.502 254 S N 1.630 117.331 115.700 0.001 0.000 2.507 254 S HA -0.173 4.739 4.470 0.737 0.000 0.235 254 S C 1.678 176.274 174.600 -0.008 0.000 0.988 254 S CA 0.906 59.103 58.200 -0.005 0.000 0.944 254 S CB -0.276 62.919 63.200 -0.008 0.000 0.762 254 S HN 0.363 nan 8.310 nan 0.000 0.526 255 S N 0.353 116.049 115.700 -0.007 0.000 2.603 255 S HA 0.250 5.162 4.470 0.737 0.000 0.220 255 S C 0.703 175.294 174.600 -0.015 0.000 0.967 255 S CA -0.286 57.907 58.200 -0.012 0.000 0.920 255 S CB -0.098 63.095 63.200 -0.012 0.000 0.773 255 S HN 0.247 nan 8.310 nan 0.000 0.529 256 K N 1.991 122.387 120.400 -0.006 0.000 3.163 256 K HA 0.314 5.076 4.320 0.737 0.000 0.186 256 K C -2.349 174.251 176.600 0.001 0.000 1.111 256 K CA -1.789 54.494 56.287 -0.006 0.000 0.918 256 K CB 1.247 33.754 32.500 0.012 0.000 1.059 256 K HN 0.252 nan 8.250 nan 0.000 0.558 257 P HA -0.168 nan 4.420 nan 0.000 0.225 257 P C 0.797 178.080 177.300 -0.029 0.000 1.148 257 P CA 1.084 64.165 63.100 -0.031 0.000 0.779 257 P CB 0.426 32.085 31.700 -0.067 0.000 0.780 258 E N -0.290 119.869 120.200 -0.068 0.000 2.442 258 E HA -0.022 4.770 4.350 0.737 0.000 0.195 258 E C 0.707 177.410 176.600 0.171 0.000 1.030 258 E CA -0.222 56.133 56.400 -0.075 0.000 0.869 258 E CB -0.710 28.882 29.700 -0.180 0.000 0.857 258 E HN 0.181 nan 8.360 nan 0.000 0.505 259 L N 2.124 123.410 121.223 0.105 0.000 2.410 259 L HA 0.239 5.021 4.340 0.737 0.000 0.273 259 L C -0.498 176.447 176.870 0.124 0.000 1.152 259 L CA 0.054 54.940 54.840 0.078 0.000 0.855 259 L CB 0.330 42.384 42.059 -0.008 0.000 1.129 259 L HN 0.042 nan 8.230 nan 0.000 0.463 260 L N 5.160 126.462 121.223 0.132 0.000 2.301 260 L HA 0.588 5.370 4.340 0.737 0.000 0.264 260 L C -1.201 175.600 176.870 -0.115 0.000 1.016 260 L CA -0.912 53.994 54.840 0.109 0.000 0.821 260 L CB 1.862 43.996 42.059 0.125 0.000 1.346 260 L HN 0.487 nan 8.230 nan 0.000 0.429 261 Y N -0.745 119.557 120.300 0.004 0.000 2.644 261 Y HA 0.539 5.530 4.550 0.736 0.000 0.338 261 Y C -0.454 175.197 175.900 -0.415 0.000 1.119 261 Y CA -0.977 57.032 58.100 -0.151 0.000 1.060 261 Y CB 1.829 40.228 38.460 -0.101 0.000 1.294 261 Y HN 0.330 nan 8.280 nan 0.000 0.472 262 R N 0.141 120.236 120.500 -0.675 0.000 2.540 262 R HA 0.704 5.486 4.340 0.737 0.000 0.287 262 R C -0.907 175.169 176.300 -0.373 0.000 0.980 262 R CA -0.720 54.932 56.100 -0.746 0.000 0.966 262 R CB 1.890 31.295 30.300 -1.493 0.000 1.106 262 R HN 0.645 nan 8.270 nan 0.000 0.480 263 T N -0.285 114.262 114.554 -0.012 0.000 2.933 263 T HA 0.155 4.947 4.350 0.737 0.000 0.305 263 T C -0.296 174.631 174.700 0.378 0.000 1.092 263 T CA -0.753 61.504 62.100 0.262 0.000 1.008 263 T CB 1.344 70.351 68.868 0.232 0.000 1.102 263 T HN 0.471 nan 8.240 nan 0.000 0.469 264 D N 1.977 122.629 120.400 0.421 0.000 2.333 264 D HA 0.090 5.172 4.640 0.737 0.000 0.208 264 D C 0.145 176.572 176.300 0.212 0.000 0.984 264 D CA 0.474 54.645 54.000 0.284 0.000 0.873 264 D CB 0.166 41.108 40.800 0.237 0.000 0.935 264 D HN 0.457 nan 8.370 nan 0.000 0.521 265 F N 1.779 121.801 119.950 0.121 0.000 2.390 265 F HA 0.184 5.153 4.527 0.736 0.000 0.361 265 F C -0.172 175.736 175.800 0.181 0.000 1.124 265 F CA -1.206 56.849 58.000 0.092 0.000 1.149 265 F CB 0.335 39.358 39.000 0.040 0.000 1.160 265 F HN -0.290 nan 8.300 nan 0.000 0.501 266 F N 10.151 129.991 119.950 -0.184 0.000 2.538 266 F HA 0.281 5.250 4.527 0.736 0.000 0.382 266 F C -1.983 173.762 175.800 -0.091 0.000 1.069 266 F CA -2.541 55.412 58.000 -0.079 0.000 1.138 266 F CB 0.520 39.431 39.000 -0.149 0.000 1.068 266 F HN 0.378 nan 8.300 nan 0.000 0.556 267 P HA 0.196 nan 4.420 nan 0.000 0.239 267 P C 0.910 177.769 177.300 -0.734 0.000 1.188 267 P CA 1.079 64.005 63.100 -0.290 0.000 0.794 267 P CB 0.086 31.867 31.700 0.135 0.000 0.937 268 G N 0.937 108.867 108.800 -1.451 0.000 2.566 268 G HA2 -0.326 4.076 3.960 0.737 0.000 0.280 268 G HA3 -0.326 4.076 3.960 0.737 0.000 0.280 268 G C -0.189 174.622 174.900 -0.148 0.000 1.225 268 G CA -0.027 44.488 45.100 -0.976 0.000 0.966 268 G HN 0.320 nan 8.290 nan 0.000 0.560 269 L N -0.449 120.780 121.223 0.009 0.000 3.677 269 L HA 0.033 4.815 4.340 0.737 0.000 0.464 269 L C 1.165 178.217 176.870 0.303 0.000 1.278 269 L CA 1.108 55.946 54.840 -0.003 0.000 0.806 269 L CB -1.779 39.906 42.059 -0.624 0.000 1.610 269 L HN 2.826 nan 8.230 nan 0.000 0.867 270 G N -0.112 108.965 108.800 0.462 0.000 2.780 270 G HA2 -0.016 4.387 3.960 0.737 0.000 0.364 270 G HA3 -0.016 4.387 3.960 0.737 0.000 0.364 270 G C -0.790 174.453 174.900 0.572 0.000 1.045 270 G CA -0.300 45.083 45.100 0.471 0.000 1.202 270 G HN 0.896 nan 8.290 nan 0.000 0.534 271 W N 2.325 123.707 121.300 0.137 0.000 3.138 271 W HA 0.722 5.826 4.660 0.740 0.000 0.331 271 W C -1.503 174.987 176.519 -0.049 0.000 1.166 271 W CA -2.416 55.027 57.345 0.163 0.000 1.212 271 W CB 1.260 30.888 29.460 0.281 0.000 1.399 271 W HN 0.744 nan 8.180 nan 0.000 0.514 272 L N 5.738 127.008 121.223 0.078 0.000 2.289 272 L HA 0.701 5.484 4.340 0.737 0.000 0.285 272 L C -0.459 176.463 176.870 0.086 0.000 1.049 272 L CA -0.649 54.109 54.840 -0.136 0.000 0.804 272 L CB 1.049 43.071 42.059 -0.063 0.000 1.195 272 L HN 0.501 nan 8.230 nan 0.000 0.428 273 L N 3.117 124.323 121.223 -0.028 0.000 2.376 273 L HA 0.680 5.463 4.340 0.737 0.000 0.258 273 L C -1.441 175.483 176.870 0.089 0.000 1.013 273 L CA -1.016 53.887 54.840 0.104 0.000 0.822 273 L CB 1.855 44.009 42.059 0.158 0.000 1.388 273 L HN 0.514 nan 8.230 nan 0.000 0.413 274 L N 1.703 122.977 121.223 0.085 0.000 2.399 274 L HA 0.490 5.272 4.340 0.737 0.000 0.266 274 L C 1.590 178.305 176.870 -0.260 0.000 1.114 274 L CA -0.208 54.654 54.840 0.037 0.000 0.804 274 L CB 1.607 43.719 42.059 0.088 0.000 1.146 274 L HN 0.995 nan 8.230 nan 0.000 0.451 275 A N 1.391 123.975 122.820 -0.393 0.000 1.978 275 A HA -0.184 4.578 4.320 0.737 0.000 0.220 275 A C 1.942 179.304 177.584 -0.370 0.000 1.170 275 A CA 1.606 53.142 52.037 -0.836 0.000 0.636 275 A CB -0.419 18.404 19.000 -0.296 0.000 0.810 275 A HN 0.910 nan 8.150 nan 0.000 0.448 276 E N -0.671 119.444 120.200 -0.142 0.000 2.153 276 E HA -0.159 4.633 4.350 0.737 0.000 0.194 276 E C 1.824 178.414 176.600 -0.017 0.000 0.988 276 E CA 1.155 57.527 56.400 -0.047 0.000 0.811 276 E CB -0.284 29.421 29.700 0.007 0.000 0.746 276 E HN 0.558 nan 8.360 nan 0.000 0.466 277 L N -0.107 121.118 121.223 0.003 0.000 2.109 277 L HA -0.044 4.738 4.340 0.737 0.000 0.207 277 L C 1.888 178.826 176.870 0.114 0.000 1.086 277 L CA 1.544 56.445 54.840 0.101 0.000 0.760 277 L CB -0.465 41.692 42.059 0.163 0.000 0.910 277 L HN 0.351 nan 8.230 nan 0.000 0.437 278 W N 0.294 121.456 121.300 -0.230 0.000 2.374 278 W HA -0.241 4.865 4.660 0.743 0.000 0.288 278 W C 2.060 178.533 176.519 -0.078 0.000 1.218 278 W CA 1.330 58.556 57.345 -0.199 0.000 1.245 278 W CB 0.008 29.167 29.460 -0.502 0.000 1.126 278 W HN 0.371 nan 8.180 nan 0.000 0.545 279 A N 0.363 123.098 122.820 -0.140 0.000 1.972 279 A HA -0.275 4.487 4.320 0.737 0.000 0.219 279 A C 1.894 179.402 177.584 -0.127 0.000 1.169 279 A CA 1.949 53.901 52.037 -0.141 0.000 0.635 279 A CB -0.888 18.088 19.000 -0.040 0.000 0.810 279 A HN 0.544 nan 8.150 nan 0.000 0.446 280 E N -0.331 119.836 120.200 -0.055 0.000 2.112 280 E HA -0.042 4.750 4.350 0.737 0.000 0.190 280 E C 1.819 178.441 176.600 0.037 0.000 0.979 280 E CA 0.634 57.040 56.400 0.010 0.000 0.814 280 E CB -0.108 29.635 29.700 0.072 0.000 0.762 280 E HN 0.628 nan 8.360 nan 0.000 0.460 281 L N 0.464 121.706 121.223 0.031 0.000 2.162 281 L HA 0.006 4.788 4.340 0.737 0.000 0.205 281 L C 2.610 179.478 176.870 -0.004 0.000 1.086 281 L CA 0.722 55.695 54.840 0.221 0.000 0.778 281 L CB -0.387 41.974 42.059 0.504 0.000 0.928 281 L HN 0.197 nan 8.230 nan 0.000 0.446 282 E N 0.998 120.788 120.200 -0.682 0.000 2.086 282 E HA -0.242 4.550 4.350 0.737 0.000 0.200 282 E C -0.620 175.854 176.600 -0.210 0.000 1.012 282 E CA 1.742 57.644 56.400 -0.829 0.000 0.812 282 E CB -0.579 28.411 29.700 -1.184 0.000 0.743 282 E HN 0.314 nan 8.360 nan 0.000 0.453 283 P HA -0.159 nan 4.420 nan 0.000 0.222 283 P C 0.171 177.519 177.300 0.079 0.000 1.147 283 P CA 1.628 64.729 63.100 0.001 0.000 0.790 283 P CB -0.026 31.677 31.700 0.004 0.000 0.780 284 K N -3.363 117.130 120.400 0.155 0.000 2.506 284 K HA 0.063 4.825 4.320 0.737 0.000 0.204 284 K C 0.073 176.759 176.600 0.144 0.000 1.045 284 K CA -0.524 55.893 56.287 0.217 0.000 1.074 284 K CB -0.236 32.465 32.500 0.335 0.000 0.842 284 K HN 0.001 nan 8.250 nan 0.000 0.514 285 W N 5.285 126.485 121.300 -0.167 0.000 2.343 285 W HA 0.018 5.120 4.660 0.737 0.000 0.337 285 W C -2.091 174.113 176.519 -0.525 0.000 1.320 285 W CA -0.695 56.383 57.345 -0.445 0.000 1.290 285 W CB 0.553 29.911 29.460 -0.169 0.000 1.206 285 W HN 0.113 nan 8.180 nan 0.000 0.565 286 P HA 0.061 nan 4.420 nan 0.000 0.276 286 P C 0.271 177.261 177.300 -0.517 0.000 1.252 286 P CA -0.005 62.533 63.100 -0.936 0.000 0.802 286 P CB 1.047 31.936 31.700 -1.352 0.000 1.035 287 K N -0.229 119.967 120.400 -0.340 0.000 2.217 287 K HA 0.190 4.952 4.320 0.737 0.000 0.202 287 K C 0.953 177.206 176.600 -0.579 0.000 1.051 287 K CA 0.896 57.011 56.287 -0.286 0.000 0.952 287 K CB -0.349 32.041 32.500 -0.184 0.000 0.736 287 K HN 0.668 nan 8.250 nan 0.000 0.453 288 A N -0.930 121.512 122.820 -0.629 0.000 2.601 288 A HA 0.576 5.338 4.320 0.737 0.000 0.291 288 A C -1.011 176.279 177.584 -0.490 0.000 1.075 288 A CA -0.864 50.720 52.037 -0.755 0.000 0.671 288 A CB 0.186 18.349 19.000 -1.394 0.000 1.277 288 A HN 0.194 nan 8.150 nan 0.000 0.417 289 F N 0.430 120.241 119.950 -0.232 0.000 2.983 289 F HA -0.238 4.731 4.527 0.737 0.000 0.288 289 F C 1.475 177.087 175.800 -0.312 0.000 0.980 289 F CA 1.279 59.098 58.000 -0.302 0.000 0.965 289 F CB -1.211 37.559 39.000 -0.384 0.000 0.967 289 F HN 0.894 nan 8.300 nan 0.000 0.800 290 W N 1.538 122.704 121.300 -0.222 0.000 2.363 290 W HA -0.192 4.910 4.660 0.737 0.000 0.296 290 W C 1.658 178.123 176.519 -0.090 0.000 1.212 290 W CA 1.770 58.893 57.345 -0.371 0.000 1.260 290 W CB -0.826 28.312 29.460 -0.537 0.000 1.131 290 W HN 0.450 nan 8.180 nan 0.000 0.530 291 D N 0.558 120.132 120.400 -1.376 0.000 2.149 291 D HA -0.211 4.871 4.640 0.737 0.000 0.201 291 D C 1.314 177.370 176.300 -0.406 0.000 0.972 291 D CA 1.482 54.815 54.000 -1.111 0.000 0.835 291 D CB -1.116 38.809 40.800 -1.459 0.000 0.966 291 D HN 0.003 nan 8.370 nan 0.000 0.476 292 D N -0.224 119.987 120.400 -0.314 0.000 2.219 292 D HA -0.081 5.001 4.640 0.737 0.000 0.205 292 D C 1.616 177.870 176.300 -0.076 0.000 0.970 292 D CA 0.446 54.336 54.000 -0.184 0.000 0.851 292 D CB -0.549 40.145 40.800 -0.176 0.000 0.943 292 D HN 0.394 nan 8.370 nan 0.000 0.488 293 W N 0.911 122.073 121.300 -0.230 0.000 2.358 293 W HA -0.092 5.009 4.660 0.736 0.000 0.303 293 W C 2.116 178.557 176.519 -0.129 0.000 1.208 293 W CA 1.102 58.342 57.345 -0.174 0.000 1.274 293 W CB -0.242 29.092 29.460 -0.211 0.000 1.138 293 W HN -0.151 nan 8.180 nan 0.000 0.515 294 M N 0.260 119.858 119.600 -0.004 0.000 2.296 294 M HA -0.142 4.781 4.480 0.737 0.000 0.265 294 M C 1.921 178.167 176.300 -0.090 0.000 1.064 294 M CA 1.559 56.770 55.300 -0.148 0.000 1.109 294 M CB -0.299 32.149 32.600 -0.253 0.000 1.396 294 M HN -0.066 nan 8.290 nan 0.000 0.430 295 R N -0.418 119.999 120.500 -0.139 0.000 2.276 295 R HA 0.050 4.832 4.340 0.737 0.000 0.203 295 R C 0.282 176.455 176.300 -0.213 0.000 1.017 295 R CA 0.241 56.237 56.100 -0.174 0.000 1.010 295 R CB -0.088 30.041 30.300 -0.286 0.000 0.900 295 R HN 0.343 nan 8.270 nan 0.000 0.469 296 R N 1.361 121.714 120.500 -0.245 0.000 2.594 296 R HA 0.041 4.823 4.340 0.737 0.000 0.272 296 R C -1.516 174.624 176.300 -0.267 0.000 1.074 296 R CA -1.412 54.543 56.100 -0.242 0.000 1.105 296 R CB 0.295 30.437 30.300 -0.263 0.000 1.008 296 R HN -0.042 nan 8.270 nan 0.000 0.472 297 P HA -0.238 nan 4.420 nan 0.000 0.219 297 P C 0.492 177.653 177.300 -0.232 0.000 1.146 297 P CA 1.452 64.427 63.100 -0.208 0.000 0.808 297 P CB 0.084 31.700 31.700 -0.139 0.000 0.779 298 E N -0.074 119.989 120.200 -0.227 0.000 2.265 298 E HA -0.213 4.580 4.350 0.737 0.000 0.196 298 E C 1.620 178.051 176.600 -0.281 0.000 0.996 298 E CA 1.020 57.291 56.400 -0.215 0.000 0.832 298 E CB -0.383 29.205 29.700 -0.187 0.000 0.756 298 E HN 0.220 nan 8.360 nan 0.000 0.491 299 Q N 0.390 119.953 119.800 -0.396 0.000 2.387 299 Q HA 0.169 4.951 4.340 0.737 0.000 0.208 299 Q C 2.021 177.779 176.000 -0.403 0.000 0.935 299 Q CA 0.853 56.409 55.803 -0.411 0.000 0.891 299 Q CB -0.046 28.291 28.738 -0.669 0.000 1.007 299 Q HN 0.165 nan 8.270 nan 0.000 0.548 300 R N 1.210 121.365 120.500 -0.575 0.000 2.092 300 R HA -0.066 4.716 4.340 0.737 0.000 0.231 300 R C -0.078 175.722 176.300 -0.833 0.000 1.119 300 R CA 1.047 56.467 56.100 -1.134 0.000 0.970 300 R CB 0.102 29.961 30.300 -0.734 0.000 0.864 300 R HN 0.055 nan 8.270 nan 0.000 0.440 301 K N -1.311 118.816 120.400 -0.456 0.000 3.077 301 K HA -0.197 4.565 4.320 0.737 0.000 0.264 301 K C 0.411 176.852 176.600 -0.266 0.000 1.008 301 K CA 0.380 56.489 56.287 -0.298 0.000 0.740 301 K CB -1.834 30.522 32.500 -0.240 0.000 1.273 301 K HN 0.713 nan 8.250 nan 0.000 0.477 302 G N -0.114 108.532 108.800 -0.257 0.000 2.162 302 G HA2 -0.372 4.030 3.960 0.737 0.000 0.260 302 G HA3 -0.372 4.030 3.960 0.737 0.000 0.260 302 G C 0.121 174.917 174.900 -0.173 0.000 0.976 302 G CA 0.739 45.752 45.100 -0.145 0.000 0.655 302 G HN 0.431 nan 8.290 nan 0.000 0.533 303 R N 0.352 120.616 120.500 -0.393 0.000 2.531 303 R HA 0.670 5.453 4.340 0.737 0.000 0.273 303 R C 0.611 176.766 176.300 -0.242 0.000 1.070 303 R CA 0.335 56.218 56.100 -0.360 0.000 1.112 303 R CB 0.967 30.939 30.300 -0.548 0.000 1.049 303 R HN 0.482 nan 8.270 nan 0.000 0.508 304 A N 1.286 124.136 122.820 0.050 0.000 2.309 304 A HA 0.644 5.406 4.320 0.737 0.000 0.317 304 A C -0.821 176.980 177.584 0.363 0.000 1.134 304 A CA -0.619 51.554 52.037 0.227 0.000 0.866 304 A CB 1.199 20.348 19.000 0.249 0.000 1.329 304 A HN 0.741 nan 8.150 nan 0.000 0.477 305 c N -0.632 118.169 118.600 0.335 0.000 2.667 305 c HA 0.670 5.682 4.570 0.737 0.000 0.323 305 c C 0.144 174.319 174.090 0.142 0.000 1.214 305 c CA -0.552 55.964 56.329 0.312 0.000 1.721 305 c CB 1.359 44.097 42.510 0.380 0.000 2.275 305 c HN 0.640 nan 8.230 nan 0.000 0.491 306 V N 2.968 122.943 119.914 0.102 0.000 2.607 306 V HA 0.640 5.202 4.120 0.737 0.000 0.289 306 V C 0.021 176.195 176.094 0.133 0.000 1.053 306 V CA -0.044 62.269 62.300 0.022 0.000 0.996 306 V CB 1.296 33.088 31.823 -0.051 0.000 0.995 306 V HN 1.037 nan 8.190 nan 0.000 0.476 307 R N 5.636 126.217 120.500 0.136 0.000 2.774 307 R HA 0.765 5.547 4.340 0.737 0.000 0.272 307 R C -3.193 173.209 176.300 0.170 0.000 1.000 307 R CA -1.818 54.386 56.100 0.173 0.000 0.906 307 R CB 1.730 32.126 30.300 0.160 0.000 1.227 307 R HN 0.410 nan 8.270 nan 0.000 0.468 308 P HA 0.227 nan 4.420 nan 0.000 0.285 308 P C -0.534 176.853 177.300 0.144 0.000 1.280 308 P CA -0.514 62.622 63.100 0.059 0.000 0.862 308 P CB 2.032 33.601 31.700 -0.219 0.000 1.153 309 E N 1.466 121.813 120.200 0.246 0.000 2.077 309 E HA -0.064 4.728 4.350 0.737 0.000 0.193 309 E C 0.213 176.843 176.600 0.050 0.000 0.989 309 E CA 1.456 58.002 56.400 0.243 0.000 0.800 309 E CB -0.330 29.531 29.700 0.268 0.000 0.746 309 E HN 0.429 nan 8.360 nan 0.000 0.452 310 I N 0.773 121.340 120.570 -0.005 0.000 2.406 310 I HA 0.174 4.787 4.170 0.737 0.000 0.290 310 I C -0.166 175.867 176.117 -0.140 0.000 0.999 310 I CA -0.950 60.307 61.300 -0.072 0.000 1.124 310 I CB 1.821 39.792 38.000 -0.048 0.000 1.289 310 I HN -0.095 nan 8.210 nan 0.000 0.441 311 S N 3.914 119.496 115.700 -0.197 0.000 2.552 311 S HA 0.078 4.990 4.470 0.737 0.000 0.289 311 S C 0.972 175.493 174.600 -0.132 0.000 1.304 311 S CA -0.025 58.043 58.200 -0.220 0.000 1.063 311 S CB 0.263 63.219 63.200 -0.407 0.000 0.848 311 S HN 0.500 nan 8.310 nan 0.000 0.499 312 R N 1.876 122.316 120.500 -0.099 0.000 2.334 312 R HA 0.212 4.994 4.340 0.737 0.000 0.216 312 R C 0.360 176.769 176.300 0.181 0.000 0.905 312 R CA 0.326 56.413 56.100 -0.022 0.000 1.064 312 R CB 0.285 30.473 30.300 -0.187 0.000 1.046 312 R HN 0.792 nan 8.270 nan 0.000 0.508 313 T N -3.576 111.112 114.554 0.224 0.000 2.883 313 T HA 0.659 5.452 4.350 0.737 0.000 0.296 313 T C -0.490 174.407 174.700 0.328 0.000 1.117 313 T CA -0.852 61.420 62.100 0.287 0.000 1.006 313 T CB 2.192 71.308 68.868 0.413 0.000 1.191 313 T HN 0.020 nan 8.240 nan 0.000 0.508 314 M N 2.142 121.928 119.600 0.311 0.000 2.470 314 M HA 0.509 5.431 4.480 0.737 0.000 0.285 314 M C -0.810 175.686 176.300 0.327 0.000 1.213 314 M CA -0.512 55.001 55.300 0.355 0.000 0.901 314 M CB 2.439 35.137 32.600 0.164 0.000 1.718 314 M HN 1.063 nan 8.290 nan 0.000 0.469 315 T N 0.625 115.396 114.554 0.361 0.000 2.874 315 T HA 0.739 5.531 4.350 0.737 0.000 0.281 315 T C -0.540 174.351 174.700 0.317 0.000 0.994 315 T CA -0.426 61.841 62.100 0.279 0.000 1.015 315 T CB 1.061 70.033 68.868 0.174 0.000 1.028 315 T HN 0.634 nan 8.240 nan 0.000 0.523 316 F N -1.661 118.307 119.950 0.030 0.000 2.685 316 F HA 0.791 5.767 4.527 0.747 0.000 0.315 316 F C 0.119 175.920 175.800 0.001 0.000 1.126 316 F CA -0.526 57.482 58.000 0.013 0.000 0.950 316 F CB 0.829 39.839 39.000 0.017 0.000 1.360 316 F HN 1.268 nan 8.300 nan 0.000 0.469 332 K N 0.939 121.269 120.400 -0.117 0.000 2.281 332 K HA -0.035 4.727 4.320 0.737 0.000 0.203 332 K C 1.306 177.712 176.600 -0.323 0.000 1.046 332 K CA 1.766 57.889 56.287 -0.274 0.000 0.938 332 K CB -0.363 31.830 32.500 -0.511 0.000 0.737 332 K HN 0.267 nan 8.250 nan 0.000 0.458 333 F N 0.846 120.850 119.950 0.090 0.000 2.797 333 F HA 0.209 5.179 4.527 0.739 0.000 0.302 333 F C 0.542 176.338 175.800 -0.007 0.000 1.130 333 F CA -0.991 57.032 58.000 0.038 0.000 1.387 333 F CB 0.118 39.132 39.000 0.023 0.000 1.107 333 F HN -0.110 nan 8.300 nan 0.000 0.577 334 I N 1.696 122.310 120.570 0.074 0.000 2.556 334 I HA -0.053 4.559 4.170 0.737 0.000 0.284 334 I C 0.619 176.679 176.117 -0.094 0.000 1.114 334 I CA -0.237 60.984 61.300 -0.132 0.000 1.418 334 I CB 0.376 38.051 38.000 -0.541 0.000 1.394 334 I HN -0.035 nan 8.210 nan 0.000 0.552 335 K N 6.765 127.103 120.400 -0.103 0.000 2.276 335 K HA 0.249 5.011 4.320 0.737 0.000 0.283 335 K C -0.863 175.687 176.600 -0.083 0.000 1.044 335 K CA -0.684 55.569 56.287 -0.057 0.000 0.944 335 K CB 0.627 33.102 32.500 -0.042 0.000 1.012 335 K HN 0.441 nan 8.250 nan 0.000 0.472 336 L N 4.539 125.741 121.223 -0.035 0.000 2.305 336 L HA 0.212 4.995 4.340 0.737 0.000 0.281 336 L C -0.306 176.546 176.870 -0.029 0.000 1.085 336 L CA -0.037 54.786 54.840 -0.028 0.000 0.813 336 L CB 0.683 42.749 42.059 0.012 0.000 1.157 336 L HN 0.717 nan 8.230 nan 0.000 0.436 337 N N 2.963 121.635 118.700 -0.047 0.000 2.458 337 N HA 0.030 5.212 4.740 0.737 0.000 0.258 337 N C 0.171 175.666 175.510 -0.025 0.000 1.219 337 N CA 0.515 53.539 53.050 -0.043 0.000 0.902 337 N CB 0.671 39.120 38.487 -0.063 0.000 1.076 337 N HN 0.572 nan 8.380 nan 0.000 0.455 338 Q N 1.121 120.917 119.800 -0.008 0.000 2.164 338 Q HA 0.074 4.856 4.340 0.737 0.000 0.226 338 Q C -0.641 175.380 176.000 0.034 0.000 0.813 338 Q CA 0.077 55.890 55.803 0.016 0.000 0.978 338 Q CB 0.362 29.121 28.738 0.035 0.000 1.149 338 Q HN 0.721 nan 8.270 nan 0.000 0.489 339 Q N 0.663 120.471 119.800 0.014 0.000 2.360 339 Q HA 0.225 5.007 4.340 0.737 0.000 0.254 339 Q C -1.056 174.955 176.000 0.018 0.000 0.975 339 Q CA -0.497 55.324 55.803 0.030 0.000 0.912 339 Q CB 0.479 29.217 28.738 0.001 0.000 1.212 339 Q HN 0.024 nan 8.270 nan 0.000 0.452 340 F N 4.506 124.435 119.950 -0.035 0.000 2.578 340 F HA 0.135 5.102 4.527 0.734 0.000 0.381 340 F C -0.917 174.832 175.800 -0.085 0.000 1.069 340 F CA 0.102 58.079 58.000 -0.038 0.000 1.231 340 F CB 0.535 39.530 39.000 -0.008 0.000 1.086 340 F HN 0.242 nan 8.300 nan 0.000 0.564 341 V N 8.950 128.368 119.914 -0.827 0.000 2.417 341 V HA 0.298 4.860 4.120 0.737 0.000 0.291 341 V C -1.908 173.634 176.094 -0.919 0.000 1.024 341 V CA -1.567 60.266 62.300 -0.778 0.000 0.861 341 V CB 1.636 32.809 31.823 -1.084 0.000 0.985 341 V HN 0.625 nan 8.190 nan 0.000 0.436 342 P HA 0.169 nan 4.420 nan 0.000 0.225 342 P C 0.752 178.016 177.300 -0.060 0.000 1.813 342 P CA -0.122 62.973 63.100 -0.008 0.000 1.013 342 P CB -0.132 31.672 31.700 0.173 0.000 1.961 343 F N 0.962 120.890 119.950 -0.036 0.000 2.192 343 F HA -0.207 4.761 4.527 0.735 0.000 0.301 343 F C 2.526 178.356 175.800 0.049 0.000 1.079 343 F CA 2.139 60.147 58.000 0.013 0.000 1.303 343 F CB -1.251 37.758 39.000 0.015 0.000 1.024 343 F HN 0.185 nan 8.300 nan 0.000 0.494 344 T N -2.661 112.046 114.554 0.254 0.000 3.072 344 T HA -0.135 4.657 4.350 0.737 0.000 0.266 344 T C 1.385 176.169 174.700 0.140 0.000 1.127 344 T CA 0.882 63.094 62.100 0.187 0.000 1.107 344 T CB -0.250 68.731 68.868 0.188 0.000 0.910 344 T HN 0.412 nan 8.240 nan 0.000 0.513 345 Q N 0.102 119.977 119.800 0.125 0.000 2.282 345 Q HA 0.395 5.177 4.340 0.737 0.000 0.206 345 Q C 0.153 176.200 176.000 0.078 0.000 0.878 345 Q CA -0.098 55.759 55.803 0.091 0.000 0.944 345 Q CB 0.382 29.168 28.738 0.080 0.000 1.100 345 Q HN 0.532 nan 8.270 nan 0.000 0.509 346 L N 0.484 121.766 121.223 0.098 0.000 2.375 346 L HA 0.339 5.122 4.340 0.737 0.000 0.268 346 L C 0.030 176.976 176.870 0.126 0.000 1.058 346 L CA -0.903 53.999 54.840 0.103 0.000 0.803 346 L CB 0.768 42.900 42.059 0.121 0.000 1.212 346 L HN -0.092 nan 8.230 nan 0.000 0.451 347 D N 1.780 122.260 120.400 0.132 0.000 2.380 347 D HA 0.215 5.297 4.640 0.737 0.000 0.230 347 D C 0.269 176.703 176.300 0.224 0.000 1.154 347 D CA -0.052 54.032 54.000 0.140 0.000 0.859 347 D CB 0.956 41.827 40.800 0.118 0.000 1.045 347 D HN 0.371 nan 8.370 nan 0.000 0.495 348 L N 2.932 124.242 121.223 0.145 0.000 2.685 348 L HA 0.025 4.807 4.340 0.737 0.000 0.233 348 L C 2.113 178.930 176.870 -0.088 0.000 1.173 348 L CA -0.098 54.759 54.840 0.028 0.000 0.961 348 L CB -0.167 41.862 42.059 -0.050 0.000 1.217 348 L HN 0.312 nan 8.230 nan 0.000 0.478 349 S N -0.211 115.526 115.700 0.062 0.000 2.442 349 S HA -0.257 4.655 4.470 0.737 0.000 0.236 349 S C 1.956 176.601 174.600 0.075 0.000 1.007 349 S CA 1.033 59.262 58.200 0.048 0.000 0.965 349 S CB -0.689 62.561 63.200 0.082 0.000 0.773 349 S HN 0.682 nan 8.310 nan 0.000 0.504 350 Y N 1.084 121.425 120.300 0.069 0.000 2.483 350 Y HA 0.236 5.228 4.550 0.737 0.000 0.291 350 Y C 1.674 177.678 175.900 0.173 0.000 1.143 350 Y CA 0.362 58.525 58.100 0.104 0.000 1.289 350 Y CB -0.635 37.877 38.460 0.088 0.000 0.983 350 Y HN 0.210 nan 8.280 nan 0.000 0.556 351 L N 0.608 121.612 121.223 -0.365 0.000 2.554 351 L HA 0.023 4.805 4.340 0.737 0.000 0.226 351 L C 0.853 177.635 176.870 -0.146 0.000 1.137 351 L CA 0.164 54.806 54.840 -0.330 0.000 0.863 351 L CB -0.377 41.368 42.059 -0.523 0.000 0.985 351 L HN 0.263 nan 8.230 nan 0.000 0.451 352 Q N 0.479 120.253 119.800 -0.042 0.000 2.315 352 Q HA -0.128 4.654 4.340 0.737 0.000 0.289 352 Q C 0.928 176.972 176.000 0.073 0.000 1.044 352 Q CA 0.193 56.000 55.803 0.007 0.000 0.920 352 Q CB 0.763 29.520 28.738 0.032 0.000 1.214 352 Q HN 0.222 nan 8.270 nan 0.000 0.392 353 Q N 2.220 122.061 119.800 0.068 0.000 2.077 353 Q HA -0.288 4.494 4.340 0.737 0.000 0.206 353 Q C 1.774 177.880 176.000 0.177 0.000 0.989 353 Q CA 2.061 57.944 55.803 0.133 0.000 0.853 353 Q CB 0.132 28.940 28.738 0.116 0.000 0.907 353 Q HN 0.739 nan 8.270 nan 0.000 0.418 354 E N 0.008 120.285 120.200 0.128 0.000 2.085 354 E HA -0.210 4.583 4.350 0.737 0.000 0.194 354 E C 1.795 178.480 176.600 0.142 0.000 0.994 354 E CA 1.416 57.889 56.400 0.122 0.000 0.801 354 E CB -0.505 29.246 29.700 0.085 0.000 0.743 354 E HN 0.421 nan 8.360 nan 0.000 0.453 355 A N 0.531 123.440 122.820 0.148 0.000 1.897 355 A HA -0.133 4.629 4.320 0.737 0.000 0.215 355 A C 2.169 179.877 177.584 0.208 0.000 1.181 355 A CA 1.266 53.397 52.037 0.157 0.000 0.620 355 A CB -0.996 18.097 19.000 0.155 0.000 0.821 355 A HN 0.349 nan 8.150 nan 0.000 0.443 356 Y N 1.023 121.396 120.300 0.122 0.000 2.145 356 Y HA -0.211 4.782 4.550 0.737 0.000 0.286 356 Y C 1.685 177.725 175.900 0.232 0.000 1.145 356 Y CA 2.153 60.345 58.100 0.153 0.000 1.148 356 Y CB -0.082 38.404 38.460 0.044 0.000 0.981 356 Y HN 0.337 nan 8.280 nan 0.000 0.507 357 D N -0.670 119.971 120.400 0.402 0.000 2.310 357 D HA -0.114 4.968 4.640 0.737 0.000 0.212 357 D C 2.088 178.512 176.300 0.205 0.000 0.965 357 D CA 0.798 55.009 54.000 0.351 0.000 0.879 357 D CB -0.174 40.815 40.800 0.315 0.000 0.921 357 D HN 0.397 nan 8.370 nan 0.000 0.510 358 R N 0.401 120.992 120.500 0.152 0.000 2.062 358 R HA -0.049 4.734 4.340 0.737 0.000 0.218 358 R C 1.085 177.421 176.300 0.059 0.000 1.161 358 R CA 0.790 56.947 56.100 0.095 0.000 0.994 358 R CB 0.207 30.554 30.300 0.080 0.000 0.888 358 R HN -0.092 nan 8.270 nan 0.000 0.442 359 D N 0.219 120.648 120.400 0.048 0.000 2.103 359 D HA -0.140 4.942 4.640 0.737 0.000 0.199 359 D C 1.635 177.902 176.300 -0.055 0.000 0.978 359 D CA 0.993 54.994 54.000 0.002 0.000 0.829 359 D CB -0.302 40.509 40.800 0.019 0.000 0.981 359 D HN 0.154 nan 8.370 nan 0.000 0.464 360 F N 1.387 121.165 119.950 -0.287 0.000 2.186 360 F HA -0.108 4.862 4.527 0.738 0.000 0.299 360 F C 2.081 177.760 175.800 -0.202 0.000 1.090 360 F CA 0.789 58.561 58.000 -0.380 0.000 1.307 360 F CB -0.040 38.422 39.000 -0.896 0.000 1.019 360 F HN -0.137 nan 8.300 nan 0.000 0.489 361 L N -0.123 121.088 121.223 -0.020 0.000 2.056 361 L HA -0.162 4.620 4.340 0.737 0.000 0.207 361 L C 2.713 179.575 176.870 -0.013 0.000 1.078 361 L CA 1.751 56.607 54.840 0.027 0.000 0.749 361 L CB -2.058 40.114 42.059 0.187 0.000 0.901 361 L HN 0.264 nan 8.230 nan 0.000 0.433 362 A N -0.204 122.597 122.820 -0.031 0.000 1.933 362 A HA -0.239 4.523 4.320 0.737 0.000 0.218 362 A C 2.503 180.015 177.584 -0.120 0.000 1.175 362 A CA 1.619 53.639 52.037 -0.030 0.000 0.628 362 A CB -0.536 18.450 19.000 -0.023 0.000 0.814 362 A HN 0.351 nan 8.150 nan 0.000 0.444 363 R N -0.366 119.989 120.500 -0.242 0.000 2.073 363 R HA -0.094 4.688 4.340 0.737 0.000 0.234 363 R C 1.938 177.968 176.300 -0.449 0.000 1.134 363 R CA 1.855 57.761 56.100 -0.323 0.000 0.952 363 R CB -0.433 29.619 30.300 -0.414 0.000 0.850 363 R HN 0.287 nan 8.270 nan 0.000 0.433 364 V N 0.120 119.602 119.914 -0.720 0.000 2.295 364 V HA -0.244 4.318 4.120 0.737 0.000 0.246 364 V C 1.738 177.452 176.094 -0.634 0.000 1.049 364 V CA 1.750 63.509 62.300 -0.902 0.000 1.024 364 V CB -0.552 30.612 31.823 -1.097 0.000 0.648 364 V HN 0.388 nan 8.190 nan 0.000 0.447 365 Y N 0.486 120.660 120.300 -0.211 0.000 2.544 365 Y HA 0.168 5.160 4.550 0.737 0.000 0.286 365 Y C 2.322 178.167 175.900 -0.091 0.000 1.141 365 Y CA 0.703 58.732 58.100 -0.118 0.000 1.299 365 Y CB -0.281 38.126 38.460 -0.089 0.000 1.030 365 Y HN 0.285 nan 8.280 nan 0.000 0.543 366 G N -0.154 108.631 108.800 -0.025 0.000 2.683 366 G HA2 0.184 4.586 3.960 0.737 0.000 0.213 366 G HA3 0.184 4.586 3.960 0.737 0.000 0.213 366 G C 0.694 175.568 174.900 -0.043 0.000 1.142 366 G CA 0.334 45.420 45.100 -0.024 0.000 0.793 366 G HN 0.303 nan 8.290 nan 0.000 0.534 367 A N 1.319 124.092 122.820 -0.079 0.000 2.407 367 A HA 0.580 5.342 4.320 0.737 0.000 0.248 367 A C -1.877 175.687 177.584 -0.033 0.000 1.082 367 A CA -1.069 50.935 52.037 -0.055 0.000 0.785 367 A CB 0.323 19.295 19.000 -0.046 0.000 1.020 367 A HN 0.180 nan 8.150 nan 0.000 0.489 368 P HA 0.066 nan 4.420 nan 0.000 0.271 368 P C -0.765 176.524 177.300 -0.020 0.000 1.216 368 P CA -0.042 63.048 63.100 -0.018 0.000 0.776 368 P CB 0.571 32.259 31.700 -0.019 0.000 0.881 369 Q N 2.101 121.895 119.800 -0.010 0.000 2.261 369 Q HA 0.477 5.259 4.340 0.737 0.000 0.252 369 Q C -1.056 174.930 176.000 -0.023 0.000 0.915 369 Q CA -0.516 55.282 55.803 -0.010 0.000 0.915 369 Q CB 0.527 29.273 28.738 0.012 0.000 1.204 369 Q HN 0.465 nan 8.270 nan 0.000 0.421 370 L N 3.200 124.398 121.223 -0.042 0.000 2.401 370 L HA 0.381 5.163 4.340 0.737 0.000 0.266 370 L C -0.640 176.173 176.870 -0.096 0.000 0.991 370 L CA -0.993 53.810 54.840 -0.061 0.000 0.818 370 L CB 2.410 44.428 42.059 -0.068 0.000 1.321 370 L HN 0.714 nan 8.230 nan 0.000 0.413 371 Q N 0.671 120.410 119.800 -0.103 0.000 2.364 371 Q HA 0.012 4.794 4.340 0.737 0.000 0.267 371 Q C 0.935 176.793 176.000 -0.237 0.000 0.999 371 Q CA -0.119 55.587 55.803 -0.161 0.000 0.886 371 Q CB 1.726 30.396 28.738 -0.113 0.000 1.243 371 Q HN 0.502 nan 8.270 nan 0.000 0.415 372 V N 2.235 121.898 119.914 -0.418 0.000 2.380 372 V HA -0.314 4.248 4.120 0.737 0.000 0.251 372 V C 1.960 177.887 176.094 -0.277 0.000 1.063 372 V CA 2.629 64.660 62.300 -0.447 0.000 1.055 372 V CB -0.174 31.167 31.823 -0.805 0.000 0.657 372 V HN 0.878 nan 8.190 nan 0.000 0.455 373 E N 0.078 120.154 120.200 -0.207 0.000 2.150 373 E HA -0.190 4.603 4.350 0.737 0.000 0.193 373 E C 2.177 178.727 176.600 -0.085 0.000 0.985 373 E CA 1.465 57.794 56.400 -0.118 0.000 0.814 373 E CB -0.237 29.418 29.700 -0.076 0.000 0.752 373 E HN 0.624 nan 8.360 nan 0.000 0.466 374 K N -0.445 119.901 120.400 -0.091 0.000 2.097 374 K HA -0.044 4.718 4.320 0.737 0.000 0.205 374 K C 2.035 178.606 176.600 -0.049 0.000 1.050 374 K CA 1.202 57.455 56.287 -0.057 0.000 0.938 374 K CB 0.045 32.511 32.500 -0.055 0.000 0.718 374 K HN 0.054 nan 8.250 nan 0.000 0.442 375 V N 1.277 121.132 119.914 -0.098 0.000 2.379 375 V HA -0.190 4.372 4.120 0.737 0.000 0.245 375 V C 2.383 178.448 176.094 -0.049 0.000 1.044 375 V CA 1.455 63.699 62.300 -0.094 0.000 1.036 375 V CB -0.444 31.254 31.823 -0.208 0.000 0.664 375 V HN 0.292 nan 8.190 nan 0.000 0.453 376 R N 0.639 121.059 120.500 -0.133 0.000 2.091 376 R HA -0.175 4.608 4.340 0.737 0.000 0.238 376 R C 2.190 178.600 176.300 0.182 0.000 1.136 376 R CA 2.067 58.161 56.100 -0.011 0.000 0.959 376 R CB -0.362 29.897 30.300 -0.068 0.000 0.856 376 R HN 0.692 nan 8.270 nan 0.000 0.437 377 T N -2.218 112.384 114.554 0.081 0.000 3.129 377 T HA 0.056 4.848 4.350 0.737 0.000 0.251 377 T C 0.371 175.115 174.700 0.072 0.000 1.117 377 T CA 0.270 62.413 62.100 0.071 0.000 1.034 377 T CB -0.082 68.803 68.868 0.028 0.000 0.968 377 T HN 0.320 nan 8.240 nan 0.000 0.526 378 N N 1.518 120.280 118.700 0.104 0.000 2.780 378 N HA -0.141 5.041 4.740 0.737 0.000 0.247 378 N C -0.955 174.576 175.510 0.035 0.000 1.076 378 N CA 0.733 53.831 53.050 0.080 0.000 0.688 378 N CB -1.667 36.855 38.487 0.059 0.000 0.957 378 N HN 0.762 nan 8.380 nan 0.000 0.551 379 D N 0.221 120.634 120.400 0.022 0.000 2.312 379 D HA 0.428 5.510 4.640 0.737 0.000 0.248 379 D C 0.229 176.528 176.300 -0.001 0.000 1.086 379 D CA -0.010 53.993 54.000 0.004 0.000 0.948 379 D CB 0.540 41.337 40.800 -0.005 0.000 1.162 379 D HN 0.169 nan 8.370 nan 0.000 0.446 380 R N 2.039 122.535 120.500 -0.005 0.000 3.264 380 R HA -0.193 4.589 4.340 0.737 0.000 0.251 380 R C 0.468 176.764 176.300 -0.008 0.000 0.971 380 R CA 0.409 56.504 56.100 -0.009 0.000 0.658 380 R CB -1.769 28.522 30.300 -0.014 0.000 1.095 380 R HN 0.660 nan 8.270 nan 0.000 0.443 381 K N 1.129 121.526 120.400 -0.005 0.000 2.442 381 K HA -0.153 4.609 4.320 0.737 0.000 0.198 381 K C 1.851 178.445 176.600 -0.011 0.000 1.044 381 K CA 1.400 57.684 56.287 -0.005 0.000 0.948 381 K CB 0.085 32.582 32.500 -0.005 0.000 0.762 381 K HN 0.495 nan 8.250 nan 0.000 0.472 382 E N 1.232 121.425 120.200 -0.012 0.000 2.338 382 E HA -0.168 4.624 4.350 0.737 0.000 0.197 382 E C 0.209 176.799 176.600 -0.016 0.000 1.007 382 E CA 0.683 57.075 56.400 -0.013 0.000 0.849 382 E CB -0.204 29.488 29.700 -0.012 0.000 0.774 382 E HN 0.312 nan 8.360 nan 0.000 0.506 383 L N 1.968 123.180 121.223 -0.018 0.000 2.334 383 L HA 0.300 5.083 4.340 0.737 0.000 0.286 383 L C 1.403 178.256 176.870 -0.028 0.000 1.108 383 L CA -0.110 54.716 54.840 -0.023 0.000 0.875 383 L CB 1.022 43.066 42.059 -0.025 0.000 1.246 383 L HN 0.057 nan 8.230 nan 0.000 0.439 384 G N 2.432 111.215 108.800 -0.029 0.000 2.744 384 G HA2 -0.084 4.318 3.960 0.737 0.000 0.211 384 G HA3 -0.084 4.318 3.960 0.737 0.000 0.211 384 G C 0.444 175.313 174.900 -0.051 0.000 1.143 384 G CA 0.139 45.218 45.100 -0.034 0.000 0.788 384 G HN 0.629 nan 8.290 nan 0.000 0.534 385 E N -0.262 119.906 120.200 -0.053 0.000 2.287 385 E HA 0.445 5.237 4.350 0.737 0.000 0.274 385 E C -0.984 175.581 176.600 -0.058 0.000 0.896 385 E CA -0.756 55.601 56.400 -0.071 0.000 0.788 385 E CB 2.161 31.842 29.700 -0.032 0.000 1.244 385 E HN 0.094 nan 8.360 nan 0.000 0.408 386 V N 1.103 120.962 119.914 -0.091 0.000 3.160 386 V HA 0.731 5.293 4.120 0.737 0.000 0.310 386 V C -1.006 175.056 176.094 -0.054 0.000 1.181 386 V CA -1.151 61.110 62.300 -0.064 0.000 1.047 386 V CB 1.946 33.724 31.823 -0.075 0.000 1.068 386 V HN 0.726 nan 8.190 nan 0.000 0.441 387 R N 0.948 121.427 120.500 -0.034 0.000 2.494 387 R HA 0.814 5.596 4.340 0.737 0.000 0.305 387 R C -1.860 174.432 176.300 -0.013 0.000 0.959 387 R CA -0.525 55.565 56.100 -0.018 0.000 0.864 387 R CB 2.107 32.372 30.300 -0.058 0.000 1.159 387 R HN 0.759 nan 8.270 nan 0.000 0.446 388 V N 4.913 124.843 119.914 0.026 0.000 2.357 388 V HA 0.228 4.790 4.120 0.737 0.000 0.284 388 V C -0.245 175.951 176.094 0.169 0.000 1.018 388 V CA -0.574 61.748 62.300 0.036 0.000 0.841 388 V CB 1.350 33.174 31.823 0.002 0.000 0.991 388 V HN 0.766 nan 8.190 nan 0.000 0.437 389 Q N 4.620 124.519 119.800 0.165 0.000 2.256 389 Q HA 0.481 5.263 4.340 0.737 0.000 0.254 389 Q C -1.296 174.971 176.000 0.446 0.000 0.916 389 Q CA -0.579 55.355 55.803 0.219 0.000 0.932 389 Q CB 1.251 30.076 28.738 0.144 0.000 1.207 389 Q HN 0.792 nan 8.270 nan 0.000 0.426 390 Y N 0.427 120.975 120.300 0.412 0.000 2.528 390 Y HA 0.616 5.608 4.550 0.737 0.000 0.335 390 Y C 0.365 176.440 175.900 0.291 0.000 1.093 390 Y CA -0.470 57.850 58.100 0.367 0.000 1.134 390 Y CB 1.543 40.208 38.460 0.342 0.000 1.253 390 Y HN 0.579 nan 8.280 nan 0.000 0.478 391 T N -1.904 112.875 114.554 0.375 0.000 2.975 391 T HA 0.622 5.414 4.350 0.737 0.000 0.261 391 T C 0.455 175.352 174.700 0.328 0.000 0.984 391 T CA 0.223 62.491 62.100 0.279 0.000 0.911 391 T CB 0.061 69.033 68.868 0.173 0.000 1.127 391 T HN 1.170 nan 8.240 nan 0.000 0.514 392 G N 1.083 110.058 108.800 0.292 0.000 2.645 392 G HA2 0.466 4.869 3.960 0.737 0.000 0.292 392 G HA3 0.466 4.869 3.960 0.737 0.000 0.292 392 G C 0.345 174.963 174.900 -0.470 0.000 1.415 392 G CA -0.497 44.614 45.100 0.020 0.000 0.785 392 G HN 0.191 nan 8.290 nan 0.000 0.483 393 R N -0.490 119.232 120.500 -1.296 0.000 2.105 393 R HA -0.075 4.707 4.340 0.737 0.000 0.239 393 R C 0.946 176.937 176.300 -0.515 0.000 1.135 393 R CA 1.956 57.234 56.100 -1.371 0.000 0.967 393 R CB -0.386 29.023 30.300 -1.486 0.000 0.861 393 R HN 0.383 nan 8.270 nan 0.000 0.442 394 D N 1.420 121.584 120.400 -0.394 0.000 2.117 394 D HA -0.119 4.964 4.640 0.737 0.000 0.198 394 D C 2.231 178.342 176.300 -0.314 0.000 0.982 394 D CA 1.970 55.807 54.000 -0.271 0.000 0.828 394 D CB -0.157 40.520 40.800 -0.206 0.000 0.967 394 D HN 0.460 nan 8.370 nan 0.000 0.464 395 S N 0.227 115.706 115.700 -0.369 0.000 2.383 395 S HA -0.153 4.760 4.470 0.737 0.000 0.227 395 S C 2.022 176.156 174.600 -0.777 0.000 1.026 395 S CA 0.289 58.058 58.200 -0.718 0.000 0.981 395 S CB -0.778 62.044 63.200 -0.631 0.000 0.818 395 S HN 0.244 nan 8.310 nan 0.000 0.472 396 F N 2.997 122.659 119.950 -0.480 0.000 2.075 396 F HA 0.019 4.988 4.527 0.736 0.000 0.297 396 F C 2.224 177.837 175.800 -0.311 0.000 1.113 396 F CA 1.584 59.291 58.000 -0.489 0.000 1.218 396 F CB -0.385 38.282 39.000 -0.554 0.000 0.984 396 F HN 0.057 nan 8.300 nan 0.000 0.472 397 K N 0.243 120.408 120.400 -0.393 0.000 2.057 397 K HA -0.127 4.636 4.320 0.737 0.000 0.207 397 K C 2.314 178.710 176.600 -0.341 0.000 1.049 397 K CA 1.220 57.286 56.287 -0.367 0.000 0.931 397 K CB -0.610 31.807 32.500 -0.138 0.000 0.714 397 K HN 0.386 nan 8.250 nan 0.000 0.440 398 A N 1.079 123.721 122.820 -0.298 0.000 1.898 398 A HA -0.094 4.668 4.320 0.737 0.000 0.216 398 A C 2.002 179.593 177.584 0.012 0.000 1.181 398 A CA 1.121 53.068 52.037 -0.149 0.000 0.620 398 A CB -0.747 18.174 19.000 -0.133 0.000 0.819 398 A HN 0.231 nan 8.150 nan 0.000 0.442 399 F N -0.146 119.679 119.950 -0.207 0.000 2.146 399 F HA -0.109 4.860 4.527 0.737 0.000 0.298 399 F C 2.934 178.570 175.800 -0.272 0.000 1.096 399 F CA 0.316 58.208 58.000 -0.181 0.000 1.275 399 F CB -0.191 38.759 39.000 -0.084 0.000 1.008 399 F HN 0.321 nan 8.300 nan 0.000 0.480 400 A N 0.600 123.246 122.820 -0.291 0.000 1.877 400 A HA -0.255 4.507 4.320 0.737 0.000 0.216 400 A C 2.150 179.575 177.584 -0.265 0.000 1.186 400 A CA 1.952 53.745 52.037 -0.407 0.000 0.620 400 A CB -0.750 17.798 19.000 -0.752 0.000 0.822 400 A HN 0.328 nan 8.150 nan 0.000 0.443 401 K N -0.309 119.965 120.400 -0.211 0.000 2.057 401 K HA -0.076 4.686 4.320 0.737 0.000 0.207 401 K C 2.098 178.647 176.600 -0.084 0.000 1.049 401 K CA 1.246 57.456 56.287 -0.129 0.000 0.931 401 K CB -0.349 32.090 32.500 -0.100 0.000 0.714 401 K HN 0.348 nan 8.250 nan 0.000 0.440 402 A N 0.974 123.756 122.820 -0.064 0.000 1.972 402 A HA -0.080 4.682 4.320 0.737 0.000 0.219 402 A C 1.798 179.325 177.584 -0.095 0.000 1.169 402 A CA 1.173 53.178 52.037 -0.053 0.000 0.635 402 A CB -0.310 18.667 19.000 -0.037 0.000 0.810 402 A HN 0.359 nan 8.150 nan 0.000 0.446 403 L N -1.343 119.786 121.223 -0.158 0.000 2.667 403 L HA 0.272 5.054 4.340 0.737 0.000 0.232 403 L C 1.411 178.265 176.870 -0.026 0.000 1.138 403 L CA 0.339 55.037 54.840 -0.237 0.000 0.921 403 L CB -0.102 41.766 42.059 -0.320 0.000 1.180 403 L HN 0.531 nan 8.230 nan 0.000 0.487 404 G N 0.892 109.661 108.800 -0.052 0.000 2.198 404 G HA2 -0.240 4.162 3.960 0.737 0.000 0.260 404 G HA3 -0.240 4.162 3.960 0.737 0.000 0.260 404 G C 0.084 174.888 174.900 -0.159 0.000 1.025 404 G CA 0.204 45.274 45.100 -0.049 0.000 0.769 404 G HN 0.151 nan 8.290 nan 0.000 0.507 405 V N 1.887 121.623 119.914 -0.297 0.000 2.617 405 V HA 0.557 5.120 4.120 0.737 0.000 0.298 405 V C 1.205 177.158 176.094 -0.234 0.000 1.048 405 V CA -1.110 60.954 62.300 -0.394 0.000 0.964 405 V CB 1.619 33.048 31.823 -0.657 0.000 1.004 405 V HN 0.333 nan 8.190 nan 0.000 0.466 406 M N 4.410 123.908 119.600 -0.169 0.000 2.260 406 M HA 0.060 4.983 4.480 0.737 0.000 0.348 406 M C 0.730 176.986 176.300 -0.074 0.000 1.342 406 M CA 0.322 55.563 55.300 -0.098 0.000 1.040 406 M CB -0.127 32.418 32.600 -0.092 0.000 1.810 406 M HN 0.865 nan 8.290 nan 0.000 0.453 407 D N 1.026 121.395 120.400 -0.051 0.000 2.398 407 D HA 0.013 5.096 4.640 0.737 0.000 0.210 407 D C -0.092 176.296 176.300 0.147 0.000 1.094 407 D CA -0.149 53.849 54.000 -0.002 0.000 0.839 407 D CB 0.116 40.840 40.800 -0.127 0.000 0.963 407 D HN 0.551 nan 8.370 nan 0.000 0.506 408 D N 0.877 121.328 120.400 0.084 0.000 2.312 408 D HA 0.326 5.408 4.640 0.737 0.000 0.248 408 D C -0.234 176.135 176.300 0.115 0.000 1.086 408 D CA -0.466 53.589 54.000 0.092 0.000 0.948 408 D CB 1.904 42.733 40.800 0.049 0.000 1.162 408 D HN -0.008 nan 8.370 nan 0.000 0.446 409 L N 0.357 121.656 121.223 0.126 0.000 2.381 409 L HA 0.395 5.177 4.340 0.737 0.000 0.268 409 L C -0.007 176.945 176.870 0.137 0.000 0.997 409 L CA -0.817 54.103 54.840 0.133 0.000 0.818 409 L CB 2.142 44.273 42.059 0.119 0.000 1.310 409 L HN 0.153 nan 8.230 nan 0.000 0.416 410 K N 1.461 121.970 120.400 0.182 0.000 2.394 410 K HA 0.445 5.207 4.320 0.737 0.000 0.260 410 K C -0.045 176.531 176.600 -0.040 0.000 0.967 410 K CA -0.429 55.893 56.287 0.059 0.000 0.855 410 K CB 1.720 34.233 32.500 0.021 0.000 1.101 410 K HN 0.615 nan 8.250 nan 0.000 0.433 411 S N 1.515 117.185 115.700 -0.049 0.000 3.581 411 S HA -0.224 4.688 4.470 0.737 0.000 0.354 411 S C 0.971 175.533 174.600 -0.064 0.000 1.059 411 S CA 1.195 59.354 58.200 -0.068 0.000 1.060 411 S CB -1.399 61.728 63.200 -0.121 0.000 0.908 411 S HN 1.090 nan 8.310 nan 0.000 0.475 412 G N -1.847 106.950 108.800 -0.005 0.000 2.179 412 G HA2 -0.288 4.114 3.960 0.737 0.000 0.260 412 G HA3 -0.288 4.114 3.960 0.737 0.000 0.260 412 G C 0.066 174.908 174.900 -0.097 0.000 0.977 412 G CA 0.049 45.158 45.100 0.015 0.000 0.641 412 G HN 1.268 nan 8.290 nan 0.000 0.533 413 V N 2.884 122.666 119.914 -0.219 0.000 2.407 413 V HA 0.530 5.092 4.120 0.737 0.000 0.278 413 V C -1.395 174.688 176.094 -0.017 0.000 1.037 413 V CA -1.579 60.485 62.300 -0.393 0.000 0.900 413 V CB 1.702 33.219 31.823 -0.510 0.000 0.983 413 V HN 0.196 nan 8.190 nan 0.000 0.459 414 P HA 0.267 nan 4.420 nan 0.000 0.276 414 P C -0.504 176.714 177.300 -0.135 0.000 1.244 414 P CA -0.695 62.356 63.100 -0.082 0.000 0.801 414 P CB 0.729 32.323 31.700 -0.177 0.000 1.006 415 R N 1.736 121.986 120.500 -0.417 0.000 2.538 415 R HA 0.176 4.958 4.340 0.737 0.000 0.282 415 R C 1.080 177.212 176.300 -0.280 0.000 1.009 415 R CA 0.754 56.345 56.100 -0.849 0.000 1.063 415 R CB -0.732 29.192 30.300 -0.627 0.000 0.945 415 R HN 0.762 nan 8.270 nan 0.000 0.414 416 A N 1.502 124.230 122.820 -0.152 0.000 2.945 416 A HA -0.185 4.577 4.320 0.737 0.000 0.263 416 A C 0.905 178.571 177.584 0.136 0.000 1.293 416 A CA 1.321 53.386 52.037 0.047 0.000 0.944 416 A CB -2.037 16.956 19.000 -0.011 0.000 1.093 416 A HN 0.919 nan 8.150 nan 0.000 0.786 417 G N -2.026 106.872 108.800 0.164 0.000 2.483 417 G HA2 0.462 4.864 3.960 0.737 0.000 0.248 417 G HA3 0.462 4.864 3.960 0.737 0.000 0.248 417 G C -0.663 174.431 174.900 0.323 0.000 1.248 417 G CA 0.386 45.622 45.100 0.226 0.000 0.838 417 G HN 1.276 nan 8.290 nan 0.000 0.566 418 Y N 1.161 121.556 120.300 0.158 0.000 2.332 418 Y HA 0.400 5.392 4.550 0.737 0.000 0.325 418 Y C 0.822 176.690 175.900 -0.053 0.000 1.054 418 Y CA -1.079 57.100 58.100 0.132 0.000 1.119 418 Y CB 1.095 39.664 38.460 0.183 0.000 1.168 418 Y HN 0.813 nan 8.280 nan 0.000 0.439 419 R N 4.088 124.086 120.500 -0.837 0.000 3.416 419 R HA -0.240 4.542 4.340 0.737 0.000 0.263 419 R C 1.051 176.361 176.300 -1.651 0.000 1.053 419 R CA 1.156 56.267 56.100 -1.647 0.000 0.705 419 R CB -1.772 27.921 30.300 -1.011 0.000 1.124 419 R HN 1.444 nan 8.270 nan 0.000 0.444 420 G N -0.489 107.797 108.800 -0.858 0.000 2.184 420 G HA2 -0.335 4.067 3.960 0.737 0.000 0.264 420 G HA3 -0.335 4.067 3.960 0.737 0.000 0.264 420 G C 0.291 175.235 174.900 0.074 0.000 0.975 420 G CA 0.487 45.413 45.100 -0.291 0.000 0.642 420 G HN 0.434 nan 8.290 nan 0.000 0.536 421 I N 1.208 121.814 120.570 0.060 0.000 2.315 421 I HA 0.454 5.067 4.170 0.737 0.000 0.291 421 I C 0.308 176.631 176.117 0.344 0.000 1.006 421 I CA -0.954 60.492 61.300 0.244 0.000 1.265 421 I CB 1.785 39.912 38.000 0.213 0.000 1.387 421 I HN -0.119 nan 8.210 nan 0.000 0.475 422 V N 5.490 125.653 119.914 0.414 0.000 2.370 422 V HA 0.350 4.912 4.120 0.737 0.000 0.279 422 V C 0.180 176.571 176.094 0.494 0.000 1.029 422 V CA -0.341 62.199 62.300 0.401 0.000 0.870 422 V CB 1.414 33.468 31.823 0.385 0.000 0.984 422 V HN 0.726 nan 8.190 nan 0.000 0.451 423 T N 6.698 121.485 114.554 0.389 0.000 2.797 423 T HA 0.835 5.627 4.350 0.737 0.000 0.279 423 T C -0.607 174.238 174.700 0.241 0.000 0.991 423 T CA -0.181 62.083 62.100 0.273 0.000 0.979 423 T CB 0.850 69.951 68.868 0.388 0.000 0.943 423 T HN 0.606 nan 8.240 nan 0.000 0.444 424 F N 0.914 120.843 119.950 -0.035 0.000 2.877 424 F HA 0.785 5.754 4.527 0.737 0.000 0.319 424 F C -2.243 173.558 175.800 0.001 0.000 1.174 424 F CA -1.664 56.324 58.000 -0.020 0.000 0.903 424 F CB 0.765 39.767 39.000 0.004 0.000 1.357 424 F HN 0.346 nan 8.300 nan 0.000 0.472 425 L N 1.771 123.076 121.223 0.136 0.000 2.325 425 L HA 0.690 5.472 4.340 0.737 0.000 0.278 425 L C -1.549 175.464 176.870 0.239 0.000 1.023 425 L CA -0.597 54.273 54.840 0.050 0.000 0.811 425 L CB 1.626 43.712 42.059 0.044 0.000 1.249 425 L HN 0.656 nan 8.230 nan 0.000 0.431 426 F N 4.009 123.954 119.950 -0.009 0.000 2.617 426 F HA 0.452 5.421 4.527 0.737 0.000 0.325 426 F C 0.362 176.163 175.800 0.002 0.000 1.179 426 F CA -0.644 57.396 58.000 0.067 0.000 0.965 426 F CB 0.699 39.768 39.000 0.115 0.000 1.232 426 F HN 0.547 nan 8.300 nan 0.000 0.461 427 R N 4.055 124.269 120.500 -0.477 0.000 3.416 427 R HA -0.216 4.566 4.340 0.737 0.000 0.263 427 R C 1.065 177.294 176.300 -0.118 0.000 1.053 427 R CA 0.987 56.896 56.100 -0.318 0.000 0.705 427 R CB -1.761 28.348 30.300 -0.319 0.000 1.124 427 R HN 1.475 nan 8.270 nan 0.000 0.444 428 G N -0.215 108.534 108.800 -0.084 0.000 2.205 428 G HA2 -0.414 3.988 3.960 0.737 0.000 0.261 428 G HA3 -0.414 3.988 3.960 0.737 0.000 0.261 428 G C 0.142 175.024 174.900 -0.030 0.000 0.980 428 G CA 0.579 45.651 45.100 -0.047 0.000 0.632 428 G HN 0.552 nan 8.290 nan 0.000 0.533 429 R N 0.061 120.550 120.500 -0.017 0.000 2.428 429 R HA 0.692 5.474 4.340 0.737 0.000 0.294 429 R C 0.346 176.592 176.300 -0.091 0.000 1.000 429 R CA -0.898 55.182 56.100 -0.033 0.000 0.960 429 R CB 0.558 30.857 30.300 -0.002 0.000 1.076 429 R HN 0.130 nan 8.270 nan 0.000 0.475 430 R N 3.062 123.480 120.500 -0.137 0.000 2.298 430 R HA 0.273 5.056 4.340 0.737 0.000 0.310 430 R C -1.515 174.532 176.300 -0.422 0.000 1.068 430 R CA -0.115 55.832 56.100 -0.255 0.000 0.957 430 R CB 0.897 31.082 30.300 -0.192 0.000 1.003 430 R HN 0.395 nan 8.270 nan 0.000 0.454 431 V N 5.597 125.096 119.914 -0.691 0.000 2.656 431 V HA 0.367 4.930 4.120 0.737 0.000 0.307 431 V C -0.632 174.930 176.094 -0.887 0.000 1.051 431 V CA -0.846 60.984 62.300 -0.784 0.000 0.893 431 V CB 1.921 33.174 31.823 -0.949 0.000 0.999 431 V HN 0.773 nan 8.190 nan 0.000 0.426 432 H N 4.571 123.494 119.070 -0.245 0.000 2.638 432 H HA 0.377 5.375 4.556 0.737 0.000 0.317 432 H C -0.701 174.656 175.328 0.048 0.000 1.006 432 H CA -0.678 55.322 56.048 -0.080 0.000 1.222 432 H CB 2.064 31.741 29.762 -0.141 0.000 1.419 432 H HN 0.455 nan 8.280 nan 0.000 0.489 433 L N 3.732 125.173 121.223 0.362 0.000 2.295 433 L HA 0.501 5.284 4.340 0.737 0.000 0.288 433 L C -0.340 176.852 176.870 0.537 0.000 1.079 433 L CA -0.201 54.931 54.840 0.486 0.000 0.830 433 L CB -0.220 42.193 42.059 0.590 0.000 1.200 433 L HN 0.679 nan 8.230 nan 0.000 0.438 434 A N 7.444 130.484 122.820 0.366 0.000 2.454 434 A HA 0.971 5.733 4.320 0.737 0.000 0.302 434 A C -2.880 174.511 177.584 -0.322 0.000 1.079 434 A CA -1.356 50.744 52.037 0.105 0.000 0.731 434 A CB 1.625 20.574 19.000 -0.084 0.000 1.299 434 A HN 0.545 nan 8.150 nan 0.000 0.413 435 P HA 0.485 nan 4.420 nan 0.000 0.284 435 P C -2.823 174.462 177.300 -0.026 0.000 1.292 435 P CA -1.766 61.004 63.100 -0.549 0.000 0.800 435 P CB -0.198 31.365 31.700 -0.228 0.000 1.188 436 P HA 0.153 nan 4.420 nan 0.000 0.272 436 P C 0.902 178.177 177.300 -0.041 0.000 1.223 436 P CA 0.051 63.179 63.100 0.047 0.000 0.784 436 P CB 0.152 31.867 31.700 0.025 0.000 0.923 437 Q N 0.781 120.366 119.800 -0.358 0.000 2.500 437 Q HA -0.107 4.675 4.340 0.737 0.000 0.213 437 Q C 0.947 176.797 176.000 -0.250 0.000 0.974 437 Q CA 1.282 56.668 55.803 -0.694 0.000 0.918 437 Q CB -0.433 27.596 28.738 -1.182 0.000 0.980 437 Q HN 0.546 nan 8.270 nan 0.000 0.505 438 T N -2.952 111.529 114.554 -0.120 0.000 3.160 438 T HA -0.096 4.696 4.350 0.737 0.000 0.257 438 T C 0.151 174.838 174.700 -0.022 0.000 1.147 438 T CA -0.463 61.595 62.100 -0.069 0.000 1.064 438 T CB -0.398 68.434 68.868 -0.061 0.000 0.949 438 T HN 0.376 nan 8.240 nan 0.000 0.526 439 W N 2.811 124.009 121.300 -0.169 0.000 2.391 439 W HA 0.198 5.301 4.660 0.737 0.000 0.339 439 W C -0.244 176.157 176.519 -0.196 0.000 1.252 439 W CA 0.424 57.660 57.345 -0.182 0.000 1.304 439 W CB 0.237 29.587 29.460 -0.182 0.000 1.179 439 W HN 0.122 nan 8.180 nan 0.000 0.567 440 D N 4.576 124.408 120.400 -0.946 0.000 3.118 440 D HA 0.365 5.447 4.640 0.737 0.000 0.286 440 D C -0.174 175.385 176.300 -1.235 0.000 1.255 440 D CA 0.680 54.159 54.000 -0.869 0.000 0.748 440 D CB -0.154 40.393 40.800 -0.421 0.000 1.332 440 D HN 0.781 nan 8.370 nan 0.000 0.575 441 G N 0.806 108.202 108.800 -2.339 0.000 2.587 441 G HA2 -0.073 4.329 3.960 0.737 0.000 0.686 441 G HA3 -0.073 4.329 3.960 0.737 0.000 0.686 441 G C -1.143 173.017 174.900 -1.233 0.000 1.236 441 G CA -1.127 43.097 45.100 -1.460 0.000 0.820 441 G HN 0.111 nan 8.290 nan 0.000 0.645 442 Y N 0.478 120.556 120.300 -0.370 0.000 2.320 442 Y HA 0.511 5.504 4.550 0.737 0.000 0.324 442 Y C 0.616 176.339 175.900 -0.295 0.000 1.190 442 Y CA -0.097 57.861 58.100 -0.236 0.000 1.215 442 Y CB 1.590 40.014 38.460 -0.060 0.000 1.221 442 Y HN 0.535 nan 8.280 nan 0.000 0.486 443 D N 4.612 124.885 120.400 -0.212 0.000 2.392 443 D HA 0.186 5.268 4.640 0.737 0.000 0.228 443 D C -1.860 174.420 176.300 -0.034 0.000 1.074 443 D CA -2.655 51.253 54.000 -0.154 0.000 0.838 443 D CB 1.685 42.365 40.800 -0.200 0.000 1.067 443 D HN 0.234 nan 8.370 nan 0.000 0.511 444 P HA -0.124 nan 4.420 nan 0.000 0.228 444 P C 0.958 178.315 177.300 0.095 0.000 1.151 444 P CA 0.566 63.685 63.100 0.032 0.000 0.770 444 P CB 0.177 31.874 31.700 -0.005 0.000 0.786 445 S N -2.919 112.869 115.700 0.147 0.000 2.561 445 S HA -0.064 4.849 4.470 0.737 0.000 0.225 445 S C 0.408 175.176 174.600 0.281 0.000 0.977 445 S CA -0.440 57.867 58.200 0.178 0.000 0.926 445 S CB -0.999 62.293 63.200 0.154 0.000 0.769 445 S HN 0.023 nan 8.310 nan 0.000 0.533 446 W N 4.337 125.644 121.300 0.012 0.000 2.430 446 W HA 0.435 5.537 4.660 0.737 0.000 0.380 446 W C 0.851 177.372 176.519 0.004 0.000 1.045 446 W CA -0.756 56.597 57.345 0.013 0.000 1.547 446 W CB -0.649 28.821 29.460 0.017 0.000 1.554 446 W HN 0.274 nan 8.180 nan 0.000 0.378 447 T N 0.000 114.644 114.554 0.149 0.000 3.816 447 T HA 0.000 4.792 4.350 0.737 0.000 0.228 447 T CA 0.000 62.152 62.100 0.087 0.000 1.349 447 T CB 0.000 68.895 68.868 0.045 0.000 0.612 447 T HN 0.000 nan 8.240 nan 0.000 0.658