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 1xvp_1_D DATA FIRST_RESID 103 DATA SEQUENCE PVQLSKEQEE LIRTLLGAHT RHMGTMFEQF VQFRPPAHLF IHHQPLPTLA DATA SEQUENCE PVLPLVTHFA DINTFMVLQV IKFTKDLPVF RSLPIEDQIS LLKGAAVEIC DATA SEQUENCE HIVLNTTFCL QTQNFLCGPL RYTIEDGARV GFQVEFLELL FHFHGTLRKL DATA SEQUENCE QLQEPEYVLL AAMALFSPDR PGVTQRDEID QLQEEMALTL QSYIKGQQRR DATA SEQUENCE PRDRFLYAKL LGLLAELRSI NEAYGYQIQH IQGLSAMMPL LQEICS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 103 P HA 0.000 nan 4.420 nan 0.000 0.216 103 P C 0.000 177.278 177.300 -0.037 0.000 1.155 103 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 103 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 104 V N -0.203 119.687 119.914 -0.040 0.000 3.842 104 V HA 0.607 4.728 4.120 0.001 0.000 0.281 104 V C 0.357 176.427 176.094 -0.041 0.000 1.228 104 V CA -0.252 62.026 62.300 -0.036 0.000 0.897 104 V CB 0.627 32.430 31.823 -0.033 0.000 1.257 104 V HN 0.506 nan 8.190 nan 0.000 0.451 105 Q N -0.677 119.102 119.800 -0.035 0.000 3.018 105 Q HA 0.737 5.078 4.340 0.001 0.000 0.209 105 Q C -1.496 174.482 176.000 -0.036 0.000 1.036 105 Q CA -0.877 54.905 55.803 -0.036 0.000 0.886 105 Q CB 1.737 30.460 28.738 -0.026 0.000 2.058 105 Q HN 0.600 nan 8.270 nan 0.000 0.452 106 L N 1.326 122.532 121.223 -0.028 0.000 2.617 106 L HA 0.246 4.586 4.340 0.001 0.000 0.259 106 L C -0.438 176.429 176.870 -0.006 0.000 0.995 106 L CA -0.571 54.258 54.840 -0.018 0.000 0.899 106 L CB 1.768 43.808 42.059 -0.031 0.000 1.181 106 L HN 0.620 nan 8.230 nan 0.000 0.437 107 S N 0.321 116.022 115.700 0.000 0.000 2.598 107 S HA 0.067 4.537 4.470 0.001 0.000 0.256 107 S C 1.070 175.677 174.600 0.011 0.000 1.350 107 S CA -0.305 57.898 58.200 0.004 0.000 0.984 107 S CB 1.213 64.416 63.200 0.006 0.000 0.930 107 S HN 0.606 nan 8.310 nan 0.000 0.577 108 K N 0.665 121.071 120.400 0.011 0.000 2.280 108 K HA -0.078 4.242 4.320 0.001 0.000 0.202 108 K C 1.779 178.392 176.600 0.022 0.000 1.047 108 K CA 1.656 57.952 56.287 0.015 0.000 0.942 108 K CB -0.360 32.148 32.500 0.013 0.000 0.739 108 K HN 0.758 nan 8.250 nan 0.000 0.457 109 E N 0.095 120.309 120.200 0.022 0.000 2.008 109 E HA -0.169 4.181 4.350 0.001 0.000 0.191 109 E C 2.006 178.630 176.600 0.040 0.000 0.986 109 E CA 1.281 57.698 56.400 0.028 0.000 0.807 109 E CB -0.129 29.585 29.700 0.024 0.000 0.766 109 E HN 0.422 nan 8.360 nan 0.000 0.450 110 Q N 0.476 120.299 119.800 0.039 0.000 2.364 110 Q HA -0.151 4.190 4.340 0.001 0.000 0.209 110 Q C 1.756 177.793 176.000 0.062 0.000 0.977 110 Q CA 0.800 56.635 55.803 0.054 0.000 0.885 110 Q CB 0.069 28.834 28.738 0.047 0.000 0.941 110 Q HN 0.207 nan 8.270 nan 0.000 0.464 111 E N 0.609 120.837 120.200 0.047 0.000 2.190 111 E HA -0.110 4.241 4.350 0.001 0.000 0.191 111 E C 1.535 178.167 176.600 0.053 0.000 0.978 111 E CA 0.696 57.124 56.400 0.047 0.000 0.839 111 E CB 0.170 29.887 29.700 0.030 0.000 0.787 111 E HN 0.250 nan 8.360 nan 0.000 0.473 112 E N 0.811 121.039 120.200 0.048 0.000 2.299 112 E HA -0.053 4.297 4.350 0.001 0.000 0.193 112 E C 1.831 178.467 176.600 0.059 0.000 0.998 112 E CA 0.122 56.551 56.400 0.048 0.000 0.851 112 E CB -0.014 29.709 29.700 0.039 0.000 0.795 112 E HN 0.104 nan 8.360 nan 0.000 0.492 113 L N 0.180 121.443 121.223 0.067 0.000 1.993 113 L HA 0.051 4.391 4.340 0.001 0.000 0.206 113 L C 2.065 178.991 176.870 0.094 0.000 1.074 113 L CA 1.575 56.463 54.840 0.081 0.000 0.746 113 L CB -0.593 41.517 42.059 0.085 0.000 0.896 113 L HN 0.176 nan 8.230 nan 0.000 0.435 114 I N -0.399 120.232 120.570 0.102 0.000 2.315 114 I HA -0.334 3.837 4.170 0.001 0.000 0.251 114 I C 2.646 178.830 176.117 0.112 0.000 1.125 114 I CA 1.316 62.685 61.300 0.115 0.000 1.392 114 I CB -0.381 37.707 38.000 0.146 0.000 1.065 114 I HN 0.339 nan 8.210 nan 0.000 0.424 115 R N 0.909 121.467 120.500 0.097 0.000 2.081 115 R HA -0.131 4.210 4.340 0.001 0.000 0.235 115 R C 2.217 178.574 176.300 0.095 0.000 1.131 115 R CA 2.157 58.311 56.100 0.091 0.000 0.960 115 R CB -0.846 29.497 30.300 0.072 0.000 0.856 115 R HN 0.248 nan 8.270 nan 0.000 0.436 116 T N 1.072 115.678 114.554 0.087 0.000 2.701 116 T HA -0.050 4.301 4.350 0.001 0.000 0.263 116 T C 1.790 176.552 174.700 0.103 0.000 1.040 116 T CA 1.397 63.544 62.100 0.079 0.000 1.147 116 T CB -0.255 68.649 68.868 0.060 0.000 0.865 116 T HN 0.107 nan 8.240 nan 0.000 0.426 117 L N 0.267 121.564 121.223 0.123 0.000 1.971 117 L HA -0.141 4.199 4.340 0.001 0.000 0.215 117 L C 2.373 179.425 176.870 0.304 0.000 1.072 117 L CA 1.286 56.243 54.840 0.195 0.000 0.758 117 L CB -0.585 41.577 42.059 0.171 0.000 0.889 117 L HN 0.228 nan 8.230 nan 0.000 0.433 118 L N -0.367 120.990 121.223 0.223 0.000 2.376 118 L HA -0.042 4.299 4.340 0.001 0.000 0.219 118 L C 2.382 179.406 176.870 0.256 0.000 1.133 118 L CA 1.375 56.374 54.840 0.265 0.000 0.816 118 L CB -1.093 41.073 42.059 0.179 0.000 0.933 118 L HN 0.177 nan 8.230 nan 0.000 0.449 119 G N -0.902 108.016 108.800 0.196 0.000 2.464 119 G HA2 -0.193 3.768 3.960 0.001 0.000 0.214 119 G HA3 -0.193 3.768 3.960 0.001 0.000 0.214 119 G C 1.645 176.653 174.900 0.180 0.000 1.218 119 G CA 0.658 45.847 45.100 0.149 0.000 0.794 119 G HN 0.440 nan 8.290 nan 0.000 0.542 120 A N -0.292 122.660 122.820 0.219 0.000 2.066 120 A HA 0.014 4.334 4.320 0.001 0.000 0.218 120 A C 2.061 179.963 177.584 0.530 0.000 1.157 120 A CA 1.659 53.873 52.037 0.296 0.000 0.670 120 A CB -0.660 18.385 19.000 0.075 0.000 0.804 120 A HN 0.613 nan 8.150 nan 0.000 0.453 121 H N -0.338 119.044 119.070 0.519 0.000 2.363 121 H HA -0.055 4.501 4.556 0.001 0.000 0.301 121 H C 1.496 176.907 175.328 0.137 0.000 1.074 121 H CA 1.865 58.103 56.048 0.317 0.000 1.354 121 H CB -0.119 29.717 29.762 0.123 0.000 1.397 121 H HN 0.347 nan 8.280 nan 0.000 0.516 122 T N 0.841 115.314 114.554 -0.134 0.000 3.055 122 T HA 0.043 4.393 4.350 0.001 0.000 0.265 122 T C 2.067 176.691 174.700 -0.127 0.000 1.111 122 T CA 0.375 62.355 62.100 -0.200 0.000 1.118 122 T CB 0.060 68.932 68.868 0.007 0.000 0.909 122 T HN 0.372 nan 8.240 nan 0.000 0.501 123 R N -0.486 119.985 120.500 -0.047 0.000 2.161 123 R HA 0.065 4.405 4.340 0.001 0.000 0.213 123 R C 1.518 177.593 176.300 -0.375 0.000 1.055 123 R CA 1.018 57.026 56.100 -0.154 0.000 0.996 123 R CB 0.097 30.346 30.300 -0.085 0.000 0.901 123 R HN 0.493 nan 8.270 nan 0.000 0.456 124 H N -2.326 116.723 119.070 -0.035 0.000 2.824 124 H HA 0.280 4.836 4.556 0.001 0.000 0.238 124 H C 0.390 175.638 175.328 -0.134 0.000 0.931 124 H CA 0.078 56.100 56.048 -0.043 0.000 1.090 124 H CB 0.645 30.424 29.762 0.027 0.000 1.433 124 H HN -0.108 nan 8.280 nan 0.000 0.437 125 M N -0.957 118.568 119.600 -0.124 0.000 2.849 125 M HA 0.424 4.904 4.480 0.001 0.000 0.299 125 M C 1.191 177.326 176.300 -0.275 0.000 1.223 125 M CA 0.200 55.376 55.300 -0.206 0.000 0.856 125 M CB 1.875 34.356 32.600 -0.199 0.000 1.680 125 M HN 0.467 nan 8.290 nan 0.000 0.506 126 G N -0.036 108.780 108.800 0.027 0.000 2.435 126 G HA2 -0.327 3.633 3.960 0.001 0.000 0.245 126 G HA3 -0.327 3.633 3.960 0.001 0.000 0.245 126 G C 0.789 175.755 174.900 0.111 0.000 1.073 126 G CA 1.242 46.396 45.100 0.091 0.000 0.638 126 G HN 0.852 nan 8.290 nan 0.000 0.521 127 T N -1.483 113.086 114.554 0.025 0.000 3.069 127 T HA 0.431 4.781 4.350 0.001 0.000 0.252 127 T C 2.131 176.853 174.700 0.036 0.000 1.053 127 T CA 1.044 63.160 62.100 0.026 0.000 0.964 127 T CB -0.080 68.771 68.868 -0.028 0.000 1.005 127 T HN 0.918 nan 8.240 nan 0.000 0.532 128 M N -1.324 118.276 119.600 0.001 0.000 2.561 128 M HA 0.453 4.934 4.480 0.001 0.000 0.238 128 M C 0.582 176.631 176.300 -0.418 0.000 1.131 128 M CA 0.427 55.675 55.300 -0.086 0.000 1.046 128 M CB -0.680 31.760 32.600 -0.266 0.000 1.532 128 M HN 0.046 nan 8.290 nan 0.000 0.497 129 F N 1.221 120.957 119.950 -0.357 0.000 2.473 129 F HA 0.151 4.678 4.527 0.001 0.000 0.294 129 F C 1.860 177.392 175.800 -0.448 0.000 1.103 129 F CA 0.696 58.288 58.000 -0.679 0.000 1.442 129 F CB -0.167 38.654 39.000 -0.299 0.000 1.097 129 F HN 0.181 nan 8.300 nan 0.000 0.547 130 E N 0.076 120.256 120.200 -0.033 0.000 2.274 130 E HA -0.110 4.240 4.350 0.001 0.000 0.194 130 E C 1.534 178.134 176.600 -0.001 0.000 0.996 130 E CA 0.571 56.984 56.400 0.021 0.000 0.840 130 E CB -0.404 29.318 29.700 0.036 0.000 0.772 130 E HN 0.433 nan 8.360 nan 0.000 0.491 131 Q N -0.579 119.174 119.800 -0.079 0.000 2.466 131 Q HA 0.017 4.358 4.340 0.001 0.000 0.210 131 Q C 0.359 176.412 176.000 0.089 0.000 0.961 131 Q CA 0.050 55.822 55.803 -0.051 0.000 0.953 131 Q CB 0.117 28.835 28.738 -0.034 0.000 1.011 131 Q HN 0.277 nan 8.270 nan 0.000 0.516 132 F N -0.450 119.622 119.950 0.204 0.000 2.710 132 F HA -0.073 4.454 4.527 0.001 0.000 0.298 132 F C 2.117 178.105 175.800 0.313 0.000 1.137 132 F CA 0.038 58.258 58.000 0.368 0.000 1.444 132 F CB -0.592 38.646 39.000 0.396 0.000 1.111 132 F HN -0.011 nan 8.300 nan 0.000 0.580 133 V N -1.436 118.643 119.914 0.274 0.000 2.759 133 V HA -0.182 3.938 4.120 0.001 0.000 0.256 133 V C 1.451 177.562 176.094 0.029 0.000 1.080 133 V CA 1.395 63.784 62.300 0.147 0.000 1.101 133 V CB -0.903 31.015 31.823 0.160 0.000 0.698 133 V HN 0.265 nan 8.190 nan 0.000 0.477 134 Q N -0.233 119.446 119.800 -0.203 0.000 2.322 134 Q HA 0.318 4.659 4.340 0.001 0.000 0.203 134 Q C -0.113 175.389 176.000 -0.831 0.000 0.923 134 Q CA 0.346 55.831 55.803 -0.530 0.000 0.949 134 Q CB 0.027 28.340 28.738 -0.708 0.000 1.039 134 Q HN 0.777 nan 8.270 nan 0.000 0.496 135 F N 0.071 120.085 119.950 0.107 0.000 2.739 135 F HA 0.351 4.878 4.527 0.001 0.000 0.345 135 F C -0.231 175.661 175.800 0.153 0.000 1.373 135 F CA -1.007 57.080 58.000 0.145 0.000 1.160 135 F CB 0.257 39.378 39.000 0.202 0.000 1.137 135 F HN -0.168 nan 8.300 nan 0.000 0.524 136 R N 0.466 121.025 120.500 0.099 0.000 3.158 136 R HA -0.173 4.167 4.340 0.001 0.000 0.244 136 R C -2.740 173.515 176.300 -0.074 0.000 0.900 136 R CA -0.036 56.097 56.100 0.054 0.000 0.618 136 R CB -1.505 28.848 30.300 0.088 0.000 1.061 136 R HN 0.195 nan 8.270 nan 0.000 0.471 137 P HA 0.153 nan 4.420 nan 0.000 0.281 137 P C -2.251 174.915 177.300 -0.224 0.000 1.252 137 P CA -1.503 61.172 63.100 -0.709 0.000 0.778 137 P CB 0.854 32.140 31.700 -0.691 0.000 0.895 138 P HA -0.071 nan 4.420 nan 0.000 0.263 138 P C 1.064 178.456 177.300 0.153 0.000 1.175 138 P CA 0.439 63.604 63.100 0.108 0.000 0.761 138 P CB 0.258 32.128 31.700 0.283 0.000 0.794 139 A N 4.342 127.313 122.820 0.252 0.000 1.917 139 A HA -0.252 4.069 4.320 0.001 0.000 0.219 139 A C 1.864 179.598 177.584 0.250 0.000 1.182 139 A CA 1.912 54.133 52.037 0.306 0.000 0.633 139 A CB -1.616 17.495 19.000 0.184 0.000 0.819 139 A HN 0.798 nan 8.150 nan 0.000 0.448 140 H N -0.137 118.979 119.070 0.077 0.000 2.557 140 H HA 0.017 4.574 4.556 0.001 0.000 0.287 140 H C 1.510 176.843 175.328 0.009 0.000 1.043 140 H CA 1.357 57.433 56.048 0.045 0.000 1.226 140 H CB -0.677 29.104 29.762 0.032 0.000 1.361 140 H HN 0.486 nan 8.280 nan 0.000 0.592 141 L N -0.989 119.877 121.223 -0.594 0.000 2.209 141 L HA -0.015 4.326 4.340 0.001 0.000 0.207 141 L C 2.145 178.798 176.870 -0.361 0.000 1.094 141 L CA 0.469 54.923 54.840 -0.644 0.000 0.790 141 L CB -0.365 41.242 42.059 -0.753 0.000 0.932 141 L HN 0.067 nan 8.230 nan 0.000 0.447 142 F N 0.229 120.088 119.950 -0.150 0.000 2.098 142 F HA -0.079 4.448 4.527 0.001 0.000 0.294 142 F C 1.373 177.110 175.800 -0.105 0.000 1.107 142 F CA 0.612 58.567 58.000 -0.075 0.000 1.234 142 F CB -0.043 38.917 39.000 -0.066 0.000 1.002 142 F HN -0.151 nan 8.300 nan 0.000 0.472 143 I N 2.679 123.282 120.570 0.054 0.000 2.243 143 I HA 0.004 4.174 4.170 0.001 0.000 0.297 143 I C 0.856 176.857 176.117 -0.194 0.000 1.161 143 I CA -0.020 61.187 61.300 -0.155 0.000 1.298 143 I CB -0.919 37.055 38.000 -0.042 0.000 1.475 143 I HN 0.414 nan 8.210 nan 0.000 0.561 144 H N 3.687 122.628 119.070 -0.215 0.000 2.572 144 H HA 0.073 4.629 4.556 0.001 0.000 0.278 144 H C 0.644 175.867 175.328 -0.175 0.000 1.050 144 H CA 0.177 56.105 56.048 -0.201 0.000 1.168 144 H CB -0.076 29.570 29.762 -0.194 0.000 1.316 144 H HN 0.493 nan 8.280 nan 0.000 0.610 145 H N 0.958 120.028 119.070 -0.001 0.000 2.525 145 H HA 0.080 4.636 4.556 0.001 0.000 0.275 145 H C 0.645 175.999 175.328 0.043 0.000 0.984 145 H CA 0.548 56.611 56.048 0.025 0.000 1.264 145 H CB 0.739 30.489 29.762 -0.019 0.000 1.432 145 H HN 0.548 nan 8.280 nan 0.000 0.549 146 Q N 0.878 120.766 119.800 0.145 0.000 2.359 146 Q HA 0.384 4.725 4.340 0.001 0.000 0.274 146 Q C -2.794 173.284 176.000 0.129 0.000 1.074 146 Q CA -2.124 53.750 55.803 0.118 0.000 0.810 146 Q CB 2.727 31.524 28.738 0.097 0.000 1.342 146 Q HN 0.004 nan 8.270 nan 0.000 0.427 147 P HA 0.193 nan 4.420 nan 0.000 0.302 147 P C -0.485 176.896 177.300 0.135 0.000 1.301 147 P CA -0.635 62.567 63.100 0.170 0.000 0.745 147 P CB 0.666 32.432 31.700 0.109 0.000 1.331 148 L N 1.050 122.284 121.223 0.019 0.000 2.281 148 L HA 0.356 4.697 4.340 0.001 0.000 0.285 148 L C -2.263 174.555 176.870 -0.086 0.000 1.074 148 L CA -2.070 52.640 54.840 -0.216 0.000 0.817 148 L CB -0.383 41.388 42.059 -0.479 0.000 1.168 148 L HN 0.168 nan 8.230 nan 0.000 0.434 149 P HA 0.031 nan 4.420 nan 0.000 0.260 149 P C 0.743 178.024 177.300 -0.032 0.000 1.172 149 P CA 0.230 63.315 63.100 -0.026 0.000 0.760 149 P CB 0.401 32.090 31.700 -0.018 0.000 0.773 150 T N 2.796 117.340 114.554 -0.015 0.000 2.649 150 T HA -0.160 4.191 4.350 0.001 0.000 0.268 150 T C 1.348 176.039 174.700 -0.015 0.000 1.036 150 T CA 1.274 63.367 62.100 -0.012 0.000 1.157 150 T CB -0.344 68.523 68.868 -0.002 0.000 0.861 150 T HN 0.299 nan 8.240 nan 0.000 0.445 151 L N 0.630 121.845 121.223 -0.012 0.000 2.612 151 L HA 0.406 4.747 4.340 0.001 0.000 0.230 151 L C 1.206 178.067 176.870 -0.016 0.000 1.140 151 L CA -0.148 54.685 54.840 -0.011 0.000 0.896 151 L CB -2.140 39.915 42.059 -0.006 0.000 1.065 151 L HN 0.175 nan 8.230 nan 0.000 0.447 152 A N 1.955 124.759 122.820 -0.026 0.000 2.388 152 A HA 0.463 4.784 4.320 0.001 0.000 0.257 152 A C -1.820 175.747 177.584 -0.028 0.000 1.095 152 A CA -0.849 51.169 52.037 -0.031 0.000 0.791 152 A CB -0.407 18.559 19.000 -0.056 0.000 1.029 152 A HN 0.065 nan 8.150 nan 0.000 0.489 153 P HA 0.086 nan 4.420 nan 0.000 0.267 153 P C 0.710 178.005 177.300 -0.009 0.000 1.209 153 P CA -0.080 63.015 63.100 -0.009 0.000 0.763 153 P CB 0.813 32.513 31.700 0.000 0.000 0.816 154 V N 3.742 123.653 119.914 -0.004 0.000 2.667 154 V HA -0.193 3.927 4.120 0.001 0.000 0.252 154 V C 2.504 178.621 176.094 0.037 0.000 1.065 154 V CA 0.911 63.216 62.300 0.007 0.000 1.083 154 V CB -1.274 30.555 31.823 0.009 0.000 0.692 154 V HN 0.436 nan 8.190 nan 0.000 0.468 155 L N 1.540 122.782 121.223 0.032 0.000 2.085 155 L HA -0.174 4.166 4.340 0.001 0.000 0.218 155 L C -0.162 176.753 176.870 0.074 0.000 1.080 155 L CA 2.640 57.508 54.840 0.045 0.000 0.776 155 L CB -1.626 40.451 42.059 0.029 0.000 0.891 155 L HN 0.283 nan 8.230 nan 0.000 0.437 156 P HA -0.097 nan 4.420 nan 0.000 0.223 156 P C 1.708 179.107 177.300 0.166 0.000 1.151 156 P CA 0.808 63.971 63.100 0.104 0.000 0.787 156 P CB 0.019 31.767 31.700 0.080 0.000 0.788 157 L N -0.605 120.721 121.223 0.171 0.000 2.034 157 L HA -0.076 4.265 4.340 0.001 0.000 0.203 157 L C 2.155 179.200 176.870 0.291 0.000 1.074 157 L CA 1.783 56.777 54.840 0.256 0.000 0.748 157 L CB -1.278 40.907 42.059 0.209 0.000 0.905 157 L HN -0.221 nan 8.230 nan 0.000 0.439 158 V N -0.066 119.978 119.914 0.217 0.000 2.250 158 V HA -0.386 3.734 4.120 0.001 0.000 0.250 158 V C 2.525 178.743 176.094 0.208 0.000 1.060 158 V CA 2.435 64.873 62.300 0.230 0.000 1.030 158 V CB -1.268 30.632 31.823 0.128 0.000 0.643 158 V HN 0.600 nan 8.190 nan 0.000 0.445 159 T N -1.253 113.395 114.554 0.157 0.000 2.665 159 T HA -0.317 4.033 4.350 0.001 0.000 0.268 159 T C 1.851 176.648 174.700 0.163 0.000 1.035 159 T CA 2.303 64.478 62.100 0.125 0.000 1.151 159 T CB -0.443 68.497 68.868 0.121 0.000 0.862 159 T HN 0.697 nan 8.240 nan 0.000 0.438 160 H N 0.535 119.683 119.070 0.131 0.000 2.290 160 H HA -0.045 4.512 4.556 0.001 0.000 0.298 160 H C 1.924 177.328 175.328 0.127 0.000 1.087 160 H CA 1.864 57.999 56.048 0.144 0.000 1.291 160 H CB -0.876 28.996 29.762 0.184 0.000 1.369 160 H HN 0.462 nan 8.280 nan 0.000 0.492 161 F N 0.658 120.556 119.950 -0.086 0.000 2.087 161 F HA -0.312 4.215 4.527 0.001 0.000 0.299 161 F C 2.436 178.123 175.800 -0.188 0.000 1.100 161 F CA 1.614 59.510 58.000 -0.172 0.000 1.226 161 F CB -0.417 38.600 39.000 0.028 0.000 0.983 161 F HN 0.307 nan 8.300 nan 0.000 0.479 162 A N -0.714 121.908 122.820 -0.330 0.000 2.121 162 A HA -0.138 4.182 4.320 0.001 0.000 0.218 162 A C 1.512 178.903 177.584 -0.321 0.000 1.154 162 A CA 1.819 53.603 52.037 -0.421 0.000 0.679 162 A CB -0.690 18.177 19.000 -0.221 0.000 0.795 162 A HN 0.504 nan 8.150 nan 0.000 0.458 163 D N -0.210 120.024 120.400 -0.276 0.000 2.201 163 D HA -0.008 4.632 4.640 0.001 0.000 0.209 163 D C 1.899 177.845 176.300 -0.590 0.000 0.961 163 D CA 1.319 55.140 54.000 -0.298 0.000 0.861 163 D CB -0.177 40.572 40.800 -0.084 0.000 0.997 163 D HN 0.630 nan 8.370 nan 0.000 0.486 164 I N -1.198 118.956 120.570 -0.693 0.000 2.617 164 I HA -0.052 4.119 4.170 0.001 0.000 0.256 164 I C 2.010 177.838 176.117 -0.481 0.000 1.167 164 I CA 0.771 61.620 61.300 -0.751 0.000 1.469 164 I CB -0.342 37.011 38.000 -1.079 0.000 1.098 164 I HN -0.128 nan 8.210 nan 0.000 0.436 165 N N 1.930 120.329 118.700 -0.502 0.000 2.058 165 N HA -0.171 4.569 4.740 0.001 0.000 0.191 165 N C 1.780 177.101 175.510 -0.316 0.000 1.037 165 N CA 2.444 55.228 53.050 -0.443 0.000 0.848 165 N CB -0.345 37.728 38.487 -0.689 0.000 1.021 165 N HN 0.344 nan 8.380 nan 0.000 0.422 166 T N 0.523 114.906 114.554 -0.286 0.000 2.881 166 T HA -0.087 4.264 4.350 0.001 0.000 0.270 166 T C 1.465 176.085 174.700 -0.132 0.000 1.068 166 T CA 0.698 62.687 62.100 -0.185 0.000 1.131 166 T CB -0.370 68.407 68.868 -0.153 0.000 0.871 166 T HN 0.313 nan 8.240 nan 0.000 0.479 167 F N 1.355 121.096 119.950 -0.348 0.000 2.128 167 F HA 0.109 4.637 4.527 0.001 0.000 0.295 167 F C 2.161 177.851 175.800 -0.184 0.000 1.100 167 F CA 1.045 58.868 58.000 -0.295 0.000 1.260 167 F CB -0.481 38.206 39.000 -0.522 0.000 1.009 167 F HN 0.024 nan 8.300 nan 0.000 0.476 168 M N -0.114 119.214 119.600 -0.454 0.000 2.080 168 M HA -0.213 4.267 4.480 0.001 0.000 0.260 168 M C 2.039 178.093 176.300 -0.410 0.000 1.068 168 M CA 1.924 56.888 55.300 -0.560 0.000 1.109 168 M CB -0.406 31.982 32.600 -0.353 0.000 1.342 168 M HN 0.080 nan 8.290 nan 0.000 0.405 169 V N 0.444 120.190 119.914 -0.280 0.000 2.720 169 V HA -0.267 3.853 4.120 0.001 0.000 0.256 169 V C 2.144 178.135 176.094 -0.171 0.000 1.082 169 V CA 1.312 63.494 62.300 -0.198 0.000 1.101 169 V CB -0.694 31.043 31.823 -0.145 0.000 0.693 169 V HN 0.499 nan 8.190 nan 0.000 0.479 170 L N -0.557 120.554 121.223 -0.186 0.000 2.217 170 L HA -0.097 4.243 4.340 0.001 0.000 0.211 170 L C 2.589 179.372 176.870 -0.145 0.000 1.107 170 L CA 1.024 55.792 54.840 -0.119 0.000 0.783 170 L CB -0.195 41.839 42.059 -0.042 0.000 0.919 170 L HN 0.368 nan 8.230 nan 0.000 0.442 171 Q N -1.127 118.512 119.800 -0.268 0.000 2.339 171 Q HA -0.012 4.328 4.340 0.001 0.000 0.205 171 Q C 2.275 178.186 176.000 -0.149 0.000 0.925 171 Q CA 0.767 56.435 55.803 -0.224 0.000 0.898 171 Q CB 0.071 28.563 28.738 -0.411 0.000 1.013 171 Q HN 0.320 nan 8.270 nan 0.000 0.504 172 V N 1.244 121.052 119.914 -0.176 0.000 2.626 172 V HA -0.191 3.929 4.120 0.001 0.000 0.252 172 V C 2.126 178.176 176.094 -0.074 0.000 1.067 172 V CA 1.239 63.472 62.300 -0.112 0.000 1.081 172 V CB -0.382 31.355 31.823 -0.143 0.000 0.686 172 V HN 0.245 nan 8.190 nan 0.000 0.468 173 I N -0.856 119.653 120.570 -0.103 0.000 2.333 173 I HA -0.142 4.028 4.170 0.001 0.000 0.246 173 I C 2.488 178.525 176.117 -0.134 0.000 1.106 173 I CA 1.168 62.406 61.300 -0.103 0.000 1.411 173 I CB -0.365 37.594 38.000 -0.068 0.000 1.082 173 I HN 0.172 nan 8.210 nan 0.000 0.420 174 K N 0.464 120.775 120.400 -0.148 0.000 2.063 174 K HA -0.223 4.097 4.320 0.001 0.000 0.208 174 K C 2.152 178.472 176.600 -0.467 0.000 1.048 174 K CA 1.663 57.774 56.287 -0.293 0.000 0.928 174 K CB -0.319 32.035 32.500 -0.243 0.000 0.713 174 K HN 0.137 nan 8.250 nan 0.000 0.442 175 F N 2.177 121.872 119.950 -0.425 0.000 2.069 175 F HA -0.279 4.248 4.527 0.001 0.000 0.298 175 F C 2.493 178.121 175.800 -0.287 0.000 1.113 175 F CA 2.275 60.084 58.000 -0.318 0.000 1.214 175 F CB -0.905 37.981 39.000 -0.190 0.000 0.978 175 F HN 0.090 nan 8.300 nan 0.000 0.474 176 T N -2.207 112.071 114.554 -0.459 0.000 2.904 176 T HA -0.129 4.222 4.350 0.001 0.000 0.267 176 T C 1.959 176.461 174.700 -0.330 0.000 1.059 176 T CA 1.156 62.875 62.100 -0.635 0.000 1.137 176 T CB -0.538 67.764 68.868 -0.943 0.000 0.879 176 T HN 0.295 nan 8.240 nan 0.000 0.467 177 K N 0.983 121.251 120.400 -0.219 0.000 2.209 177 K HA -0.063 4.258 4.320 0.001 0.000 0.204 177 K C 1.026 177.566 176.600 -0.100 0.000 1.048 177 K CA 1.335 57.567 56.287 -0.092 0.000 0.940 177 K CB -0.206 32.241 32.500 -0.088 0.000 0.729 177 K HN 0.354 nan 8.250 nan 0.000 0.451 178 D N 0.615 120.897 120.400 -0.196 0.000 2.889 178 D HA 0.148 4.789 4.640 0.001 0.000 0.243 178 D C -1.136 175.077 176.300 -0.144 0.000 1.270 178 D CA 0.100 54.023 54.000 -0.128 0.000 0.838 178 D CB -0.055 40.683 40.800 -0.103 0.000 1.040 178 D HN -0.036 nan 8.370 nan 0.000 0.480 179 L N 0.882 122.039 121.223 -0.111 0.000 2.482 179 L HA 0.345 4.686 4.340 0.001 0.000 0.269 179 L C -1.565 175.336 176.870 0.052 0.000 0.967 179 L CA -1.591 53.211 54.840 -0.063 0.000 0.851 179 L CB 2.489 44.454 42.059 -0.157 0.000 1.242 179 L HN -0.158 nan 8.230 nan 0.000 0.404 180 P HA -0.152 nan 4.420 nan 0.000 0.215 180 P C 1.403 178.751 177.300 0.080 0.000 1.153 180 P CA 1.139 64.274 63.100 0.058 0.000 0.853 180 P CB 0.543 32.268 31.700 0.041 0.000 0.788 181 V N -1.348 118.638 119.914 0.120 0.000 2.515 181 V HA -0.169 3.951 4.120 0.001 0.000 0.250 181 V C 2.448 178.654 176.094 0.187 0.000 1.058 181 V CA 1.457 63.832 62.300 0.126 0.000 1.064 181 V CB -1.372 30.545 31.823 0.157 0.000 0.675 181 V HN -0.050 nan 8.190 nan 0.000 0.461 182 F N 0.626 120.660 119.950 0.140 0.000 2.335 182 F HA 0.070 4.598 4.527 0.001 0.000 0.296 182 F C 2.361 178.196 175.800 0.058 0.000 1.091 182 F CA 0.881 58.971 58.000 0.150 0.000 1.399 182 F CB 0.063 39.122 39.000 0.098 0.000 1.067 182 F HN -0.068 nan 8.300 nan 0.000 0.520 183 R N -0.072 120.522 120.500 0.158 0.000 2.323 183 R HA 0.061 4.402 4.340 0.001 0.000 0.198 183 R C 1.332 177.630 176.300 -0.003 0.000 0.988 183 R CA 0.902 57.042 56.100 0.067 0.000 1.041 183 R CB -1.149 29.195 30.300 0.074 0.000 0.926 183 R HN 0.329 nan 8.270 nan 0.000 0.476 184 S N -0.596 115.092 115.700 -0.019 0.000 2.537 184 S HA 0.341 4.812 4.470 0.001 0.000 0.246 184 S C 0.341 174.892 174.600 -0.082 0.000 1.036 184 S CA -0.527 57.650 58.200 -0.038 0.000 1.041 184 S CB -0.082 63.106 63.200 -0.021 0.000 0.799 184 S HN 0.018 nan 8.310 nan 0.000 0.456 185 L N 1.973 123.115 121.223 -0.134 0.000 2.354 185 L HA 0.603 4.943 4.340 0.001 0.000 0.269 185 L C -2.390 174.391 176.870 -0.148 0.000 1.005 185 L CA -2.850 51.884 54.840 -0.177 0.000 0.819 185 L CB 2.382 44.251 42.059 -0.316 0.000 1.311 185 L HN 0.023 nan 8.230 nan 0.000 0.423 186 P HA -0.024 nan 4.420 nan 0.000 0.266 186 P C 0.806 178.050 177.300 -0.093 0.000 1.193 186 P CA -0.171 62.880 63.100 -0.083 0.000 0.770 186 P CB 0.777 32.439 31.700 -0.064 0.000 0.836 187 I N 2.462 122.997 120.570 -0.059 0.000 2.194 187 I HA -0.242 3.928 4.170 0.001 0.000 0.246 187 I C 2.100 178.196 176.117 -0.035 0.000 1.093 187 I CA 1.984 63.259 61.300 -0.042 0.000 1.355 187 I CB -1.592 36.398 38.000 -0.016 0.000 1.046 187 I HN 0.529 nan 8.210 nan 0.000 0.413 188 E N 0.232 120.413 120.200 -0.032 0.000 2.478 188 E HA -0.158 4.193 4.350 0.001 0.000 0.198 188 E C 0.996 177.581 176.600 -0.026 0.000 1.046 188 E CA 0.726 57.114 56.400 -0.019 0.000 0.870 188 E CB -0.082 29.609 29.700 -0.014 0.000 0.818 188 E HN 0.411 nan 8.360 nan 0.000 0.527 189 D N 1.349 121.712 120.400 -0.063 0.000 2.269 189 D HA -0.050 4.590 4.640 0.001 0.000 0.220 189 D C 1.969 178.208 176.300 -0.101 0.000 0.962 189 D CA 0.697 54.651 54.000 -0.076 0.000 0.884 189 D CB -0.017 40.713 40.800 -0.117 0.000 1.023 189 D HN 0.180 nan 8.370 nan 0.000 0.484 190 Q N 0.456 120.122 119.800 -0.223 0.000 2.062 190 Q HA -0.169 4.171 4.340 0.001 0.000 0.209 190 Q C 2.357 178.445 176.000 0.148 0.000 0.996 190 Q CA 1.126 56.736 55.803 -0.322 0.000 0.859 190 Q CB -0.190 28.386 28.738 -0.271 0.000 0.920 190 Q HN 0.355 nan 8.270 nan 0.000 0.415 191 I N 0.692 121.314 120.570 0.087 0.000 2.208 191 I HA -0.289 3.882 4.170 0.001 0.000 0.245 191 I C 2.302 178.479 176.117 0.100 0.000 1.097 191 I CA 1.121 62.482 61.300 0.102 0.000 1.363 191 I CB -0.323 37.710 38.000 0.054 0.000 1.051 191 I HN 0.136 nan 8.210 nan 0.000 0.413 192 S N 0.912 116.657 115.700 0.075 0.000 2.383 192 S HA -0.083 4.387 4.470 0.001 0.000 0.227 192 S C 1.986 176.649 174.600 0.104 0.000 1.026 192 S CA 1.109 59.351 58.200 0.071 0.000 0.981 192 S CB -0.299 62.929 63.200 0.047 0.000 0.818 192 S HN 0.339 nan 8.310 nan 0.000 0.472 193 L N 0.760 122.078 121.223 0.159 0.000 2.056 193 L HA -0.053 4.287 4.340 0.001 0.000 0.207 193 L C 2.206 179.183 176.870 0.178 0.000 1.078 193 L CA 1.038 56.008 54.840 0.217 0.000 0.749 193 L CB -0.505 41.791 42.059 0.395 0.000 0.901 193 L HN 0.266 nan 8.230 nan 0.000 0.433 194 L N -0.492 120.847 121.223 0.193 0.000 2.156 194 L HA -0.143 4.197 4.340 0.001 0.000 0.208 194 L C 2.428 179.336 176.870 0.064 0.000 1.095 194 L CA 1.029 55.929 54.840 0.101 0.000 0.770 194 L CB -0.266 41.858 42.059 0.108 0.000 0.914 194 L HN 0.164 nan 8.230 nan 0.000 0.439 195 K N -0.447 119.997 120.400 0.074 0.000 2.442 195 K HA -0.044 4.276 4.320 0.001 0.000 0.198 195 K C 1.620 178.252 176.600 0.054 0.000 1.042 195 K CA 0.917 57.238 56.287 0.056 0.000 0.958 195 K CB 0.045 32.576 32.500 0.053 0.000 0.766 195 K HN 0.389 nan 8.250 nan 0.000 0.474 196 G N -0.909 107.925 108.800 0.057 0.000 2.815 196 G HA2 0.129 4.090 3.960 0.001 0.000 0.215 196 G HA3 0.129 4.090 3.960 0.001 0.000 0.215 196 G C 1.091 176.014 174.900 0.039 0.000 1.054 196 G CA 0.339 45.469 45.100 0.050 0.000 0.832 196 G HN 0.215 nan 8.290 nan 0.000 0.557 197 A N 0.874 123.716 122.820 0.036 0.000 1.993 197 A HA 0.650 4.970 4.320 0.001 0.000 0.207 197 A C 2.622 180.196 177.584 -0.017 0.000 1.224 197 A CA 1.568 53.613 52.037 0.012 0.000 0.749 197 A CB -0.579 18.429 19.000 0.013 0.000 0.884 197 A HN 0.721 nan 8.150 nan 0.000 0.467 198 A N 0.162 122.969 122.820 -0.021 0.000 1.893 198 A HA -0.236 4.084 4.320 0.001 0.000 0.222 198 A C 2.194 179.729 177.584 -0.081 0.000 1.309 198 A CA 2.581 54.586 52.037 -0.054 0.000 0.681 198 A CB -1.342 17.633 19.000 -0.040 0.000 0.842 198 A HN 0.563 nan 8.150 nan 0.000 0.468 199 V N -0.263 119.610 119.914 -0.069 0.000 2.295 199 V HA -0.282 3.838 4.120 0.001 0.000 0.246 199 V C 2.442 178.488 176.094 -0.080 0.000 1.049 199 V CA 2.432 64.653 62.300 -0.130 0.000 1.024 199 V CB -0.947 30.817 31.823 -0.100 0.000 0.648 199 V HN 0.675 nan 8.190 nan 0.000 0.447 200 E N 0.017 120.203 120.200 -0.023 0.000 2.058 200 E HA -0.225 4.126 4.350 0.001 0.000 0.194 200 E C 2.112 178.717 176.600 0.009 0.000 0.997 200 E CA 1.738 58.136 56.400 -0.003 0.000 0.801 200 E CB -0.271 29.419 29.700 -0.017 0.000 0.746 200 E HN 0.592 nan 8.360 nan 0.000 0.450 201 I N 0.594 121.146 120.570 -0.029 0.000 2.361 201 I HA -0.295 3.876 4.170 0.001 0.000 0.251 201 I C 2.363 178.445 176.117 -0.058 0.000 1.133 201 I CA 0.520 61.792 61.300 -0.046 0.000 1.413 201 I CB -0.299 37.652 38.000 -0.081 0.000 1.073 201 I HN 0.232 nan 8.210 nan 0.000 0.424 202 C N -0.134 119.101 119.300 -0.108 0.000 2.440 202 C HA -0.132 4.329 4.460 0.001 0.000 0.278 202 C C 2.808 177.732 174.990 -0.111 0.000 1.295 202 C CA 0.583 59.505 59.018 -0.160 0.000 1.738 202 C CB -1.294 26.269 27.740 -0.295 0.000 1.987 202 C HN 0.501 nan 8.230 nan 0.000 0.492 203 H N 0.336 119.408 119.070 0.002 0.000 2.395 203 H HA 0.059 4.616 4.556 0.001 0.000 0.299 203 H C 2.162 177.624 175.328 0.222 0.000 1.070 203 H CA 1.313 57.432 56.048 0.119 0.000 1.356 203 H CB -0.204 29.543 29.762 -0.024 0.000 1.401 203 H HN 0.485 nan 8.280 nan 0.000 0.524 204 I N 0.071 120.785 120.570 0.240 0.000 2.133 204 I HA -0.217 3.953 4.170 0.001 0.000 0.238 204 I C 2.424 178.615 176.117 0.123 0.000 1.074 204 I CA 0.910 62.333 61.300 0.205 0.000 1.342 204 I CB -0.475 37.601 38.000 0.127 0.000 1.053 204 I HN -0.037 nan 8.210 nan 0.000 0.404 205 V N 1.113 121.067 119.914 0.066 0.000 2.688 205 V HA -0.225 3.896 4.120 0.001 0.000 0.256 205 V C 2.196 178.348 176.094 0.096 0.000 1.084 205 V CA 1.411 63.738 62.300 0.044 0.000 1.103 205 V CB -0.588 31.281 31.823 0.077 0.000 0.688 205 V HN 0.404 nan 8.190 nan 0.000 0.480 206 L N 0.193 121.539 121.223 0.205 0.000 2.529 206 L HA 0.148 4.488 4.340 0.001 0.000 0.223 206 L C 1.853 178.820 176.870 0.161 0.000 1.113 206 L CA 1.306 56.285 54.840 0.232 0.000 0.861 206 L CB -0.898 41.346 42.059 0.309 0.000 1.012 206 L HN 0.301 nan 8.230 nan 0.000 0.461 207 N N -0.556 118.247 118.700 0.172 0.000 2.396 207 N HA -0.171 4.570 4.740 0.001 0.000 0.180 207 N C 1.422 176.870 175.510 -0.103 0.000 1.028 207 N CA 1.392 54.536 53.050 0.156 0.000 0.893 207 N CB 0.185 38.838 38.487 0.277 0.000 0.967 207 N HN 0.598 nan 8.380 nan 0.000 0.440 208 T N -2.166 112.165 114.554 -0.373 0.000 2.929 208 T HA -0.124 4.226 4.350 0.001 0.000 0.271 208 T C 1.880 176.394 174.700 -0.311 0.000 1.085 208 T CA 1.785 63.590 62.100 -0.492 0.000 1.125 208 T CB -0.691 67.824 68.868 -0.587 0.000 0.874 208 T HN 0.279 nan 8.240 nan 0.000 0.494 209 T N -1.920 112.463 114.554 -0.284 0.000 3.065 209 T HA 0.275 4.625 4.350 0.001 0.000 0.252 209 T C 0.286 174.930 174.700 -0.094 0.000 1.099 209 T CA -0.762 61.228 62.100 -0.184 0.000 1.063 209 T CB -0.704 68.056 68.868 -0.179 0.000 0.948 209 T HN 0.291 nan 8.240 nan 0.000 0.506 210 F N 2.399 122.139 119.950 -0.350 0.000 2.538 210 F HA 0.411 4.939 4.527 0.001 0.000 0.371 210 F C 0.389 176.004 175.800 -0.309 0.000 1.087 210 F CA -1.670 55.991 58.000 -0.564 0.000 1.250 210 F CB 0.338 38.910 39.000 -0.712 0.000 1.110 210 F HN 0.210 nan 8.300 nan 0.000 0.570 211 C N 8.648 127.464 119.300 -0.807 0.000 2.255 211 C HA 0.359 4.819 4.460 0.001 0.000 0.326 211 C C 1.416 175.943 174.990 -0.771 0.000 1.258 211 C CA -0.841 57.850 59.018 -0.545 0.000 1.676 211 C CB -1.176 26.341 27.740 -0.371 0.000 2.314 211 C HN 1.051 nan 8.230 nan 0.000 0.509 212 L N 3.866 124.857 121.223 -0.388 0.000 2.083 212 L HA -0.171 4.169 4.340 0.001 0.000 0.209 212 L C 2.611 179.376 176.870 -0.174 0.000 1.083 212 L CA 1.802 56.517 54.840 -0.208 0.000 0.752 212 L CB -0.284 41.770 42.059 -0.008 0.000 0.899 212 L HN 0.793 nan 8.230 nan 0.000 0.433 213 Q N -0.631 119.073 119.800 -0.159 0.000 1.990 213 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 213 Q C 2.257 178.187 176.000 -0.117 0.000 0.980 213 Q CA 2.160 57.901 55.803 -0.103 0.000 0.832 213 Q CB -0.601 28.088 28.738 -0.082 0.000 0.897 213 Q HN 0.581 nan 8.270 nan 0.000 0.427 214 T N -2.314 112.140 114.554 -0.167 0.000 2.867 214 T HA -0.146 4.205 4.350 0.001 0.000 0.268 214 T C 0.974 175.578 174.700 -0.160 0.000 1.057 214 T CA 1.083 63.097 62.100 -0.142 0.000 1.136 214 T CB -0.035 68.740 68.868 -0.156 0.000 0.874 214 T HN 0.311 nan 8.240 nan 0.000 0.466 215 Q N 0.690 120.287 119.800 -0.339 0.000 2.504 215 Q HA -0.132 4.209 4.340 0.001 0.000 0.269 215 Q C -0.934 174.961 176.000 -0.174 0.000 0.970 215 Q CA 0.792 56.405 55.803 -0.316 0.000 1.064 215 Q CB -2.315 26.460 28.738 0.062 0.000 1.355 215 Q HN 0.899 nan 8.270 nan 0.000 0.557 216 N N -0.977 117.501 118.700 -0.370 0.000 2.312 216 N HA 0.663 5.403 4.740 0.001 0.000 0.296 216 N C -1.124 174.278 175.510 -0.181 0.000 1.193 216 N CA -0.878 52.167 53.050 -0.009 0.000 0.773 216 N CB 0.785 39.295 38.487 0.039 0.000 1.435 216 N HN -0.053 nan 8.380 nan 0.000 0.484 217 F N 1.351 121.387 119.950 0.143 0.000 2.411 217 F HA 0.327 4.854 4.527 0.001 0.000 0.355 217 F C -0.018 175.876 175.800 0.157 0.000 1.117 217 F CA -0.607 57.477 58.000 0.140 0.000 1.139 217 F CB 0.511 39.617 39.000 0.175 0.000 1.120 217 F HN 0.102 nan 8.300 nan 0.000 0.493 218 L N 4.375 125.699 121.223 0.169 0.000 2.297 218 L HA 0.337 4.677 4.340 0.001 0.000 0.277 218 L C -0.822 176.147 176.870 0.165 0.000 1.040 218 L CA -0.391 54.511 54.840 0.103 0.000 0.867 218 L CB 0.488 42.523 42.059 -0.041 0.000 1.244 218 L HN 0.647 nan 8.230 nan 0.000 0.433 219 C N 3.645 123.130 119.300 0.308 0.000 2.328 219 C HA 0.661 5.121 4.460 0.001 0.000 0.446 219 C C 1.412 176.540 174.990 0.230 0.000 1.090 219 C CA -0.040 59.189 59.018 0.351 0.000 1.510 219 C CB -1.362 26.793 27.740 0.693 0.000 1.543 219 C HN 1.172 nan 8.230 nan 0.000 0.533 220 G N 3.813 112.690 108.800 0.129 0.000 2.554 220 G HA2 -0.198 3.762 3.960 0.001 0.000 0.253 220 G HA3 -0.198 3.762 3.960 0.001 0.000 0.253 220 G C -1.097 173.855 174.900 0.087 0.000 1.172 220 G CA 0.247 45.405 45.100 0.097 0.000 0.950 220 G HN 0.281 nan 8.290 nan 0.000 0.557 221 P HA 0.198 nan 4.420 nan 0.000 0.231 221 P C 0.991 178.327 177.300 0.061 0.000 1.168 221 P CA 0.621 63.800 63.100 0.132 0.000 0.779 221 P CB 0.050 31.888 31.700 0.230 0.000 0.844 222 L N 0.199 121.405 121.223 -0.029 0.000 2.439 222 L HA 0.385 4.726 4.340 0.001 0.000 0.261 222 L C 1.006 177.796 176.870 -0.134 0.000 1.153 222 L CA -0.410 54.317 54.840 -0.188 0.000 0.808 222 L CB 0.385 42.316 42.059 -0.214 0.000 1.126 222 L HN -0.180 nan 8.230 nan 0.000 0.460 223 R N 1.191 121.522 120.500 -0.281 0.000 2.631 223 R HA 0.324 4.665 4.340 0.001 0.000 0.289 223 R C -1.860 174.355 176.300 -0.142 0.000 1.303 223 R CA -0.519 55.484 56.100 -0.161 0.000 0.989 223 R CB 0.566 30.691 30.300 -0.293 0.000 1.208 223 R HN 0.415 nan 8.270 nan 0.000 0.461 224 Y N 1.997 122.370 120.300 0.121 0.000 2.308 224 Y HA 0.370 4.921 4.550 0.001 0.000 0.329 224 Y C 1.038 177.099 175.900 0.268 0.000 1.111 224 Y CA -0.037 58.162 58.100 0.166 0.000 1.179 224 Y CB 1.886 40.445 38.460 0.166 0.000 1.201 224 Y HN 0.548 nan 8.280 nan 0.000 0.483 225 T N -0.613 114.146 114.554 0.341 0.000 2.907 225 T HA 0.351 4.701 4.350 0.001 0.000 0.290 225 T C 0.661 175.436 174.700 0.124 0.000 1.066 225 T CA -0.886 61.366 62.100 0.253 0.000 1.012 225 T CB 1.170 70.106 68.868 0.112 0.000 1.184 225 T HN 0.742 nan 8.240 nan 0.000 0.522 226 I N 0.347 120.786 120.570 -0.218 0.000 2.700 226 I HA -0.094 4.076 4.170 0.001 0.000 0.261 226 I C 1.737 177.771 176.117 -0.138 0.000 1.219 226 I CA 1.444 62.462 61.300 -0.469 0.000 1.463 226 I CB -0.072 37.434 38.000 -0.824 0.000 1.092 226 I HN 0.728 nan 8.210 nan 0.000 0.452 227 E N 0.662 120.836 120.200 -0.043 0.000 2.208 227 E HA -0.164 4.186 4.350 0.001 0.000 0.193 227 E C 1.601 178.244 176.600 0.071 0.000 0.988 227 E CA 0.978 57.389 56.400 0.020 0.000 0.828 227 E CB -0.132 29.591 29.700 0.038 0.000 0.763 227 E HN 0.517 nan 8.360 nan 0.000 0.478 228 D N -0.266 120.199 120.400 0.108 0.000 2.277 228 D HA -0.023 4.617 4.640 0.001 0.000 0.208 228 D C 1.920 178.296 176.300 0.127 0.000 0.962 228 D CA 1.045 55.138 54.000 0.155 0.000 0.865 228 D CB -0.135 40.798 40.800 0.220 0.000 0.939 228 D HN 0.296 nan 8.370 nan 0.000 0.510 229 G N 1.212 110.072 108.800 0.099 0.000 2.402 229 G HA2 -0.148 3.813 3.960 0.001 0.000 0.216 229 G HA3 -0.148 3.813 3.960 0.001 0.000 0.216 229 G C 1.753 176.811 174.900 0.263 0.000 1.162 229 G CA 0.934 46.114 45.100 0.133 0.000 0.777 229 G HN 0.339 nan 8.290 nan 0.000 0.539 230 A N 0.714 123.632 122.820 0.163 0.000 1.933 230 A HA -0.027 4.293 4.320 0.001 0.000 0.218 230 A C 2.513 180.166 177.584 0.115 0.000 1.175 230 A CA 1.533 53.658 52.037 0.146 0.000 0.628 230 A CB -0.289 18.765 19.000 0.089 0.000 0.814 230 A HN 0.223 nan 8.150 nan 0.000 0.444 231 R N -0.411 120.149 120.500 0.100 0.000 2.062 231 R HA -0.079 4.262 4.340 0.001 0.000 0.231 231 R C 2.183 178.525 176.300 0.069 0.000 1.136 231 R CA 1.461 57.603 56.100 0.069 0.000 0.948 231 R CB -1.493 28.846 30.300 0.064 0.000 0.845 231 R HN 0.405 nan 8.270 nan 0.000 0.430 232 V N -0.416 119.562 119.914 0.108 0.000 2.278 232 V HA -0.202 3.918 4.120 0.001 0.000 0.251 232 V C 1.747 177.837 176.094 -0.006 0.000 1.062 232 V CA 2.334 64.691 62.300 0.095 0.000 1.038 232 V CB -0.701 31.218 31.823 0.160 0.000 0.646 232 V HN 0.740 nan 8.190 nan 0.000 0.447 233 G N -2.677 106.123 108.800 -0.001 0.000 2.834 233 G HA2 -0.076 3.884 3.960 0.001 0.000 0.217 233 G HA3 -0.076 3.884 3.960 0.001 0.000 0.217 233 G C -0.138 174.695 174.900 -0.112 0.000 0.974 233 G CA -0.510 44.524 45.100 -0.110 0.000 0.826 233 G HN 0.294 nan 8.290 nan 0.000 0.584 234 F N 1.915 121.913 119.950 0.080 0.000 2.444 234 F HA 0.529 5.057 4.527 0.001 0.000 0.331 234 F C 1.264 177.167 175.800 0.172 0.000 1.167 234 F CA 0.079 58.169 58.000 0.150 0.000 1.262 234 F CB 0.594 39.737 39.000 0.239 0.000 1.196 234 F HN 0.001 nan 8.300 nan 0.000 0.583 235 Q N 0.553 120.604 119.800 0.419 0.000 2.260 235 Q HA 0.186 4.526 4.340 0.001 0.000 0.238 235 Q C 1.139 177.304 176.000 0.276 0.000 0.948 235 Q CA -0.468 55.511 55.803 0.293 0.000 0.895 235 Q CB 1.911 30.786 28.738 0.229 0.000 1.218 235 Q HN 0.709 nan 8.270 nan 0.000 0.470 236 V N 2.057 122.084 119.914 0.188 0.000 2.252 236 V HA -0.337 3.783 4.120 0.001 0.000 0.249 236 V C 1.722 177.911 176.094 0.158 0.000 1.056 236 V CA 2.325 64.711 62.300 0.144 0.000 1.022 236 V CB -0.278 31.605 31.823 0.101 0.000 0.641 236 V HN 0.817 nan 8.190 nan 0.000 0.445 237 E N -0.839 119.462 120.200 0.167 0.000 2.035 237 E HA -0.292 4.058 4.350 0.001 0.000 0.204 237 E C 2.038 178.768 176.600 0.215 0.000 1.025 237 E CA 2.150 58.651 56.400 0.169 0.000 0.835 237 E CB -0.450 29.346 29.700 0.161 0.000 0.764 237 E HN 0.733 nan 8.360 nan 0.000 0.457 238 F N 1.362 121.393 119.950 0.135 0.000 2.202 238 F HA -0.183 4.345 4.527 0.001 0.000 0.301 238 F C 1.980 177.860 175.800 0.133 0.000 1.082 238 F CA 1.161 59.246 58.000 0.143 0.000 1.313 238 F CB -0.075 39.052 39.000 0.212 0.000 1.024 238 F HN -0.056 nan 8.300 nan 0.000 0.495 239 L N -0.564 120.725 121.223 0.110 0.000 2.068 239 L HA -0.120 4.220 4.340 0.001 0.000 0.204 239 L C 2.376 179.299 176.870 0.089 0.000 1.076 239 L CA 1.277 56.147 54.840 0.050 0.000 0.753 239 L CB -0.815 41.296 42.059 0.086 0.000 0.910 239 L HN 0.056 nan 8.230 nan 0.000 0.439 240 E N 0.422 120.674 120.200 0.087 0.000 2.017 240 E HA -0.277 4.074 4.350 0.001 0.000 0.193 240 E C 2.113 178.798 176.600 0.141 0.000 0.997 240 E CA 1.467 57.934 56.400 0.111 0.000 0.804 240 E CB -0.285 29.470 29.700 0.092 0.000 0.757 240 E HN 0.252 nan 8.360 nan 0.000 0.448 241 L N 1.269 122.540 121.223 0.080 0.000 1.990 241 L HA -0.220 4.120 4.340 0.001 0.000 0.213 241 L C 2.324 179.173 176.870 -0.035 0.000 1.072 241 L CA 1.581 56.445 54.840 0.040 0.000 0.755 241 L CB -0.559 41.499 42.059 -0.001 0.000 0.889 241 L HN 0.166 nan 8.230 nan 0.000 0.432 242 L N -1.136 119.968 121.223 -0.198 0.000 2.017 242 L HA -0.160 4.181 4.340 0.001 0.000 0.208 242 L C 2.237 179.120 176.870 0.021 0.000 1.073 242 L CA 1.882 56.555 54.840 -0.278 0.000 0.745 242 L CB -1.003 40.692 42.059 -0.608 0.000 0.894 242 L HN 0.259 nan 8.230 nan 0.000 0.432 243 F N -0.481 119.480 119.950 0.018 0.000 2.234 243 F HA -0.165 4.362 4.527 0.001 0.000 0.299 243 F C 2.651 178.512 175.800 0.103 0.000 1.087 243 F CA 1.812 59.873 58.000 0.101 0.000 1.340 243 F CB -0.589 38.496 39.000 0.141 0.000 1.031 243 F HN 0.404 nan 8.300 nan 0.000 0.500 244 H N -1.342 117.816 119.070 0.146 0.000 2.353 244 H HA -0.254 4.302 4.556 0.001 0.000 0.300 244 H C 2.426 177.739 175.328 -0.026 0.000 1.090 244 H CA 1.544 57.631 56.048 0.065 0.000 1.327 244 H CB -0.369 29.428 29.762 0.059 0.000 1.383 244 H HN 0.256 nan 8.280 nan 0.000 0.508 245 F N 1.577 121.390 119.950 -0.230 0.000 2.065 245 F HA -0.318 4.209 4.527 0.001 0.000 0.298 245 F C 2.518 178.083 175.800 -0.393 0.000 1.112 245 F CA 2.048 59.807 58.000 -0.401 0.000 1.212 245 F CB -0.741 37.969 39.000 -0.485 0.000 0.975 245 F HN 0.270 nan 8.300 nan 0.000 0.476 246 H N -0.162 118.672 119.070 -0.393 0.000 2.421 246 H HA -0.052 4.504 4.556 0.001 0.000 0.298 246 H C 2.409 177.284 175.328 -0.755 0.000 1.087 246 H CA 1.186 56.780 56.048 -0.757 0.000 1.330 246 H CB -0.933 28.134 29.762 -1.159 0.000 1.388 246 H HN 0.496 nan 8.280 nan 0.000 0.526 247 G N 0.050 108.671 108.800 -0.299 0.000 2.434 247 G HA2 -0.241 3.720 3.960 0.001 0.000 0.214 247 G HA3 -0.241 3.720 3.960 0.001 0.000 0.214 247 G C 1.827 176.686 174.900 -0.069 0.000 1.202 247 G CA 1.326 46.423 45.100 -0.005 0.000 0.788 247 G HN 0.318 nan 8.290 nan 0.000 0.539 248 T N 1.296 115.789 114.554 -0.101 0.000 2.620 248 T HA -0.262 4.088 4.350 0.001 0.000 0.267 248 T C 2.239 176.786 174.700 -0.256 0.000 1.044 248 T CA 1.814 63.817 62.100 -0.162 0.000 1.161 248 T CB -0.345 68.364 68.868 -0.264 0.000 0.862 248 T HN 0.224 nan 8.240 nan 0.000 0.438 249 L N 0.986 121.943 121.223 -0.443 0.000 2.095 249 L HA 0.233 4.573 4.340 0.001 0.000 0.204 249 L C 2.353 179.106 176.870 -0.195 0.000 1.080 249 L CA 1.670 56.268 54.840 -0.402 0.000 0.759 249 L CB -0.705 40.959 42.059 -0.658 0.000 0.914 249 L HN -0.061 nan 8.230 nan 0.000 0.439 250 R N 0.711 121.144 120.500 -0.112 0.000 2.091 250 R HA -0.162 4.179 4.340 0.001 0.000 0.238 250 R C 2.186 178.502 176.300 0.027 0.000 1.136 250 R CA 1.919 58.051 56.100 0.054 0.000 0.959 250 R CB -0.550 29.840 30.300 0.149 0.000 0.856 250 R HN 0.458 nan 8.270 nan 0.000 0.437 251 K N 0.108 120.503 120.400 -0.008 0.000 2.281 251 K HA -0.100 4.220 4.320 0.001 0.000 0.203 251 K C 1.744 178.320 176.600 -0.038 0.000 1.046 251 K CA 1.324 57.604 56.287 -0.011 0.000 0.938 251 K CB -0.164 32.331 32.500 -0.009 0.000 0.737 251 K HN 0.274 nan 8.250 nan 0.000 0.458 252 L N 0.428 121.603 121.223 -0.081 0.000 2.395 252 L HA -0.077 4.263 4.340 0.001 0.000 0.218 252 L C 0.331 177.142 176.870 -0.097 0.000 1.130 252 L CA 0.517 55.298 54.840 -0.098 0.000 0.826 252 L CB -0.506 41.465 42.059 -0.147 0.000 0.941 252 L HN 0.288 nan 8.230 nan 0.000 0.451 253 Q N 0.097 119.850 119.800 -0.078 0.000 2.487 253 Q HA -0.175 4.165 4.340 0.001 0.000 0.279 253 Q C -0.162 175.781 176.000 -0.094 0.000 1.228 253 Q CA 0.142 55.924 55.803 -0.036 0.000 0.873 253 Q CB -2.033 26.699 28.738 -0.011 0.000 1.260 253 Q HN 0.465 nan 8.270 nan 0.000 0.471 254 L N 0.409 121.444 121.223 -0.313 0.000 2.517 254 L HA -0.076 4.264 4.340 0.001 0.000 0.294 254 L C 1.137 177.915 176.870 -0.153 0.000 1.264 254 L CA 0.887 55.471 54.840 -0.426 0.000 0.839 254 L CB -0.010 41.447 42.059 -1.003 0.000 1.098 254 L HN 0.273 nan 8.230 nan 0.000 0.525 255 Q N 0.332 120.076 119.800 -0.094 0.000 2.199 255 Q HA 0.109 4.449 4.340 0.001 0.000 0.232 255 Q C 0.783 176.830 176.000 0.079 0.000 0.969 255 Q CA -0.556 55.269 55.803 0.035 0.000 0.925 255 Q CB 1.494 30.259 28.738 0.045 0.000 1.198 255 Q HN 0.517 nan 8.270 nan 0.000 0.494 256 E N 1.042 121.301 120.200 0.098 0.000 2.055 256 E HA -0.248 4.102 4.350 0.001 0.000 0.209 256 E C -0.874 175.698 176.600 -0.047 0.000 1.036 256 E CA 1.959 58.397 56.400 0.062 0.000 0.849 256 E CB -0.651 29.076 29.700 0.044 0.000 0.767 256 E HN 0.497 nan 8.360 nan 0.000 0.461 257 P HA -0.172 nan 4.420 nan 0.000 0.216 257 P C 0.649 177.725 177.300 -0.373 0.000 1.150 257 P CA 1.522 64.471 63.100 -0.251 0.000 0.837 257 P CB -0.111 31.429 31.700 -0.267 0.000 0.786 258 E N -1.391 118.507 120.200 -0.502 0.000 2.204 258 E HA -0.176 4.174 4.350 0.001 0.000 0.194 258 E C 2.076 178.526 176.600 -0.249 0.000 0.989 258 E CA 0.918 57.070 56.400 -0.414 0.000 0.824 258 E CB -0.453 29.010 29.700 -0.396 0.000 0.756 258 E HN 0.333 nan 8.360 nan 0.000 0.477 259 Y N 0.526 120.703 120.300 -0.205 0.000 2.153 259 Y HA -0.168 4.383 4.550 0.001 0.000 0.289 259 Y C 2.405 178.195 175.900 -0.182 0.000 1.127 259 Y CA 0.766 58.767 58.100 -0.166 0.000 1.131 259 Y CB -0.400 37.961 38.460 -0.165 0.000 0.995 259 Y HN -0.163 nan 8.280 nan 0.000 0.505 260 V N 0.068 119.936 119.914 -0.076 0.000 2.568 260 V HA -0.292 3.828 4.120 0.001 0.000 0.253 260 V C 2.196 178.257 176.094 -0.056 0.000 1.072 260 V CA 1.520 63.722 62.300 -0.163 0.000 1.084 260 V CB -0.794 30.874 31.823 -0.257 0.000 0.676 260 V HN 0.380 nan 8.190 nan 0.000 0.469 261 L N -1.158 120.035 121.223 -0.049 0.000 2.131 261 L HA -0.075 4.265 4.340 0.001 0.000 0.206 261 L C 2.370 179.254 176.870 0.024 0.000 1.087 261 L CA 0.788 55.630 54.840 0.002 0.000 0.767 261 L CB -0.367 41.685 42.059 -0.012 0.000 0.917 261 L HN 0.308 nan 8.230 nan 0.000 0.441 262 L N 0.199 121.423 121.223 0.001 0.000 2.083 262 L HA -0.155 4.185 4.340 0.001 0.000 0.209 262 L C 2.610 179.494 176.870 0.024 0.000 1.083 262 L CA 1.986 56.836 54.840 0.016 0.000 0.752 262 L CB -0.745 41.307 42.059 -0.011 0.000 0.899 262 L HN 0.163 nan 8.230 nan 0.000 0.433 263 A N -1.010 121.815 122.820 0.009 0.000 1.969 263 A HA -0.050 4.270 4.320 0.001 0.000 0.218 263 A C 2.430 180.009 177.584 -0.009 0.000 1.169 263 A CA 1.416 53.448 52.037 -0.009 0.000 0.635 263 A CB -0.911 18.054 19.000 -0.059 0.000 0.810 263 A HN 0.480 nan 8.150 nan 0.000 0.445 264 A N -0.520 122.308 122.820 0.014 0.000 1.972 264 A HA -0.090 4.230 4.320 0.001 0.000 0.219 264 A C 2.079 179.683 177.584 0.033 0.000 1.169 264 A CA 1.702 53.737 52.037 -0.003 0.000 0.635 264 A CB -0.506 18.539 19.000 0.075 0.000 0.810 264 A HN 0.530 nan 8.150 nan 0.000 0.446 265 M N -0.984 118.662 119.600 0.077 0.000 2.561 265 M HA 0.128 4.609 4.480 0.001 0.000 0.238 265 M C 1.971 178.318 176.300 0.080 0.000 1.131 265 M CA 0.603 55.971 55.300 0.112 0.000 1.046 265 M CB 0.088 32.752 32.600 0.106 0.000 1.532 265 M HN 0.483 nan 8.290 nan 0.000 0.497 266 A N 0.344 123.188 122.820 0.039 0.000 1.901 266 A HA 0.024 4.344 4.320 0.001 0.000 0.210 266 A C 1.836 179.436 177.584 0.027 0.000 1.208 266 A CA 0.422 52.476 52.037 0.027 0.000 0.644 266 A CB -0.355 18.649 19.000 0.007 0.000 0.863 266 A HN 0.371 nan 8.150 nan 0.000 0.454 267 L N 0.048 121.252 121.223 -0.032 0.000 1.937 267 L HA 0.075 4.416 4.340 0.001 0.000 0.213 267 L C 0.691 177.626 176.870 0.108 0.000 1.077 267 L CA 1.483 56.277 54.840 -0.075 0.000 0.758 267 L CB -1.158 40.673 42.059 -0.380 0.000 0.888 267 L HN 0.349 nan 8.230 nan 0.000 0.433 268 F N 1.515 121.542 119.950 0.129 0.000 2.552 268 F HA 0.125 4.653 4.527 0.001 0.000 0.342 268 F C 0.294 176.144 175.800 0.084 0.000 1.257 268 F CA -0.434 57.639 58.000 0.122 0.000 1.058 268 F CB -0.361 38.707 39.000 0.113 0.000 1.288 268 F HN 0.085 nan 8.300 nan 0.000 0.627 269 S N 4.484 120.344 115.700 0.266 0.000 2.776 269 S HA 0.190 4.660 4.470 0.001 0.000 0.284 269 S C -1.608 173.063 174.600 0.118 0.000 1.160 269 S CA -0.964 57.328 58.200 0.153 0.000 1.051 269 S CB 1.955 65.223 63.200 0.113 0.000 1.037 269 S HN 0.323 nan 8.310 nan 0.000 0.485 270 P HA -0.082 nan 4.420 nan 0.000 0.230 270 P C 0.572 177.896 177.300 0.040 0.000 1.158 270 P CA 0.888 64.017 63.100 0.049 0.000 0.769 270 P CB 0.130 31.846 31.700 0.027 0.000 0.807 271 D N -1.303 119.124 120.400 0.045 0.000 2.346 271 D HA -0.048 4.592 4.640 0.001 0.000 0.206 271 D C 0.606 176.928 176.300 0.036 0.000 1.001 271 D CA 0.011 54.031 54.000 0.034 0.000 0.871 271 D CB -0.451 40.367 40.800 0.029 0.000 0.943 271 D HN -0.080 nan 8.370 nan 0.000 0.518 272 R N 2.771 123.301 120.500 0.049 0.000 2.486 272 R HA 0.031 4.371 4.340 0.001 0.000 0.304 272 R C -1.959 174.364 176.300 0.038 0.000 0.913 272 R CA -0.714 55.416 56.100 0.050 0.000 1.124 272 R CB -1.046 29.295 30.300 0.069 0.000 0.891 272 R HN 0.295 nan 8.270 nan 0.000 0.410 273 P HA -0.020 nan 4.420 nan 0.000 0.260 273 P C 0.624 177.939 177.300 0.025 0.000 1.207 273 P CA 0.717 63.831 63.100 0.024 0.000 0.780 273 P CB 0.532 32.245 31.700 0.021 0.000 0.789 274 G N 2.263 111.075 108.800 0.020 0.000 2.705 274 G HA2 -0.164 3.796 3.960 0.001 0.000 0.193 274 G HA3 -0.164 3.796 3.960 0.001 0.000 0.193 274 G C 0.065 174.973 174.900 0.013 0.000 1.015 274 G CA -0.021 45.089 45.100 0.017 0.000 0.743 274 G HN 0.615 nan 8.290 nan 0.000 0.476 275 V N 1.150 121.074 119.914 0.016 0.000 3.032 275 V HA 0.562 4.683 4.120 0.001 0.000 0.307 275 V C 1.420 177.511 176.094 -0.005 0.000 1.097 275 V CA 1.587 63.891 62.300 0.006 0.000 1.191 275 V CB 0.917 32.748 31.823 0.013 0.000 0.964 275 V HN 1.020 nan 8.190 nan 0.000 0.494 276 T N -0.833 113.710 114.554 -0.018 0.000 3.205 276 T HA 0.094 4.445 4.350 0.001 0.000 0.238 276 T C 0.971 175.655 174.700 -0.027 0.000 0.974 276 T CA 0.013 62.100 62.100 -0.021 0.000 1.246 276 T CB -0.120 68.732 68.868 -0.026 0.000 1.007 276 T HN 0.582 nan 8.240 nan 0.000 0.414 277 Q N 1.965 121.741 119.800 -0.039 0.000 3.179 277 Q HA 0.300 4.641 4.340 0.001 0.000 0.328 277 Q C 1.422 177.396 176.000 -0.044 0.000 1.336 277 Q CA -0.145 55.631 55.803 -0.045 0.000 0.939 277 Q CB -0.098 28.604 28.738 -0.061 0.000 1.658 277 Q HN 0.528 nan 8.270 nan 0.000 0.486 278 R N 0.830 121.313 120.500 -0.029 0.000 2.133 278 R HA -0.215 4.126 4.340 0.001 0.000 0.247 278 R C 0.182 176.466 176.300 -0.027 0.000 1.151 278 R CA 2.117 58.204 56.100 -0.021 0.000 0.971 278 R CB 0.400 30.694 30.300 -0.010 0.000 0.866 278 R HN 0.367 nan 8.270 nan 0.000 0.447 279 D N -0.489 119.893 120.400 -0.030 0.000 2.123 279 D HA -0.147 4.493 4.640 0.001 0.000 0.200 279 D C 1.760 178.030 176.300 -0.050 0.000 0.976 279 D CA 0.993 54.973 54.000 -0.032 0.000 0.831 279 D CB -0.132 40.652 40.800 -0.027 0.000 0.974 279 D HN 0.327 nan 8.370 nan 0.000 0.469 280 E N 0.479 120.641 120.200 -0.063 0.000 2.118 280 E HA -0.193 4.157 4.350 0.001 0.000 0.195 280 E C 1.928 178.449 176.600 -0.131 0.000 0.992 280 E CA 0.828 57.175 56.400 -0.089 0.000 0.804 280 E CB -0.035 29.610 29.700 -0.092 0.000 0.741 280 E HN 0.342 nan 8.360 nan 0.000 0.458 281 I N 0.618 121.116 120.570 -0.119 0.000 2.353 281 I HA -0.194 3.976 4.170 0.001 0.000 0.248 281 I C 2.200 178.256 176.117 -0.101 0.000 1.119 281 I CA 1.259 62.473 61.300 -0.144 0.000 1.417 281 I CB -0.197 37.766 38.000 -0.062 0.000 1.078 281 I HN 0.090 nan 8.210 nan 0.000 0.421 282 D N 0.353 120.722 120.400 -0.052 0.000 2.219 282 D HA -0.191 4.449 4.640 0.001 0.000 0.205 282 D C 2.205 178.487 176.300 -0.031 0.000 0.970 282 D CA 1.173 55.160 54.000 -0.022 0.000 0.851 282 D CB 0.216 41.009 40.800 -0.011 0.000 0.943 282 D HN 0.333 nan 8.370 nan 0.000 0.488 283 Q N -0.486 119.279 119.800 -0.059 0.000 2.062 283 Q HA -0.002 4.339 4.340 0.001 0.000 0.196 283 Q C 2.342 178.298 176.000 -0.074 0.000 0.967 283 Q CA 0.750 56.520 55.803 -0.055 0.000 0.832 283 Q CB -0.004 28.697 28.738 -0.062 0.000 0.899 283 Q HN 0.355 nan 8.270 nan 0.000 0.442 284 L N 0.966 122.094 121.223 -0.157 0.000 2.265 284 L HA -0.213 4.127 4.340 0.001 0.000 0.215 284 L C 2.665 179.467 176.870 -0.112 0.000 1.117 284 L CA 0.905 55.597 54.840 -0.247 0.000 0.782 284 L CB -0.499 41.174 42.059 -0.643 0.000 0.914 284 L HN 0.359 nan 8.230 nan 0.000 0.441 285 Q N 0.881 120.656 119.800 -0.041 0.000 1.941 285 Q HA -0.262 4.078 4.340 0.001 0.000 0.201 285 Q C 2.072 178.128 176.000 0.094 0.000 0.982 285 Q CA 1.812 57.666 55.803 0.085 0.000 0.839 285 Q CB -0.148 28.635 28.738 0.076 0.000 0.904 285 Q HN 0.514 nan 8.270 nan 0.000 0.427 286 E N 0.264 120.500 120.200 0.059 0.000 2.204 286 E HA -0.232 4.119 4.350 0.001 0.000 0.195 286 E C 1.853 178.487 176.600 0.057 0.000 0.990 286 E CA 0.988 57.426 56.400 0.064 0.000 0.821 286 E CB 0.004 29.729 29.700 0.042 0.000 0.750 286 E HN 0.443 nan 8.360 nan 0.000 0.477 287 E N -0.041 120.186 120.200 0.044 0.000 2.033 287 E HA -0.252 4.099 4.350 0.001 0.000 0.199 287 E C 2.017 178.661 176.600 0.073 0.000 1.011 287 E CA 1.805 58.231 56.400 0.044 0.000 0.815 287 E CB 0.008 29.727 29.700 0.032 0.000 0.755 287 E HN 0.226 nan 8.360 nan 0.000 0.451 288 M N 0.635 120.304 119.600 0.114 0.000 2.082 288 M HA -0.178 4.302 4.480 0.001 0.000 0.258 288 M C 2.544 178.916 176.300 0.119 0.000 1.069 288 M CA 1.732 57.116 55.300 0.140 0.000 1.102 288 M CB -1.700 31.020 32.600 0.200 0.000 1.336 288 M HN 0.279 nan 8.290 nan 0.000 0.404 289 A N 0.640 123.539 122.820 0.132 0.000 1.940 289 A HA -0.204 4.116 4.320 0.001 0.000 0.221 289 A C 2.402 179.995 177.584 0.014 0.000 1.190 289 A CA 1.904 54.031 52.037 0.151 0.000 0.647 289 A CB -1.061 18.040 19.000 0.169 0.000 0.821 289 A HN 0.502 nan 8.150 nan 0.000 0.457 290 L N -1.396 119.829 121.223 0.004 0.000 2.007 290 L HA -0.133 4.208 4.340 0.001 0.000 0.205 290 L C 2.827 179.687 176.870 -0.017 0.000 1.073 290 L CA 1.794 56.611 54.840 -0.040 0.000 0.744 290 L CB -1.223 40.828 42.059 -0.012 0.000 0.898 290 L HN 0.379 nan 8.230 nan 0.000 0.435 291 T N 0.744 115.317 114.554 0.031 0.000 2.714 291 T HA -0.295 4.055 4.350 0.001 0.000 0.268 291 T C 1.806 176.556 174.700 0.082 0.000 1.036 291 T CA 1.790 63.927 62.100 0.063 0.000 1.148 291 T CB -0.400 68.519 68.868 0.085 0.000 0.856 291 T HN 0.232 nan 8.240 nan 0.000 0.462 292 L N 0.414 121.673 121.223 0.061 0.000 1.988 292 L HA -0.141 4.200 4.340 0.001 0.000 0.207 292 L C 2.787 179.674 176.870 0.028 0.000 1.071 292 L CA 1.490 56.370 54.840 0.066 0.000 0.744 292 L CB -0.386 41.740 42.059 0.112 0.000 0.893 292 L HN 0.229 nan 8.230 nan 0.000 0.433 293 Q N -0.528 119.191 119.800 -0.136 0.000 2.152 293 Q HA -0.218 4.122 4.340 0.001 0.000 0.206 293 Q C 2.191 178.149 176.000 -0.070 0.000 0.985 293 Q CA 1.940 57.603 55.803 -0.232 0.000 0.863 293 Q CB -0.238 28.233 28.738 -0.445 0.000 0.904 293 Q HN 0.541 nan 8.270 nan 0.000 0.422 294 S N 0.302 115.987 115.700 -0.025 0.000 2.359 294 S HA -0.231 4.239 4.470 0.001 0.000 0.222 294 S C 1.655 176.275 174.600 0.033 0.000 1.038 294 S CA 1.451 59.651 58.200 -0.001 0.000 1.051 294 S CB -0.607 62.602 63.200 0.016 0.000 0.944 294 S HN 0.396 nan 8.310 nan 0.000 0.433 295 Y N 1.955 122.236 120.300 -0.031 0.000 2.193 295 Y HA -0.155 4.395 4.550 0.001 0.000 0.285 295 Y C 2.041 177.926 175.900 -0.024 0.000 1.166 295 Y CA 0.940 59.028 58.100 -0.019 0.000 1.181 295 Y CB -0.495 37.960 38.460 -0.007 0.000 0.976 295 Y HN 0.216 nan 8.280 nan 0.000 0.520 296 I N -0.298 120.389 120.570 0.194 0.000 2.163 296 I HA -0.339 3.832 4.170 0.001 0.000 0.243 296 I C 2.207 178.352 176.117 0.047 0.000 1.085 296 I CA 1.438 62.807 61.300 0.115 0.000 1.347 296 I CB -0.385 37.658 38.000 0.071 0.000 1.044 296 I HN 0.091 nan 8.210 nan 0.000 0.408 297 K N 0.681 121.086 120.400 0.008 0.000 2.280 297 K HA -0.046 4.275 4.320 0.001 0.000 0.202 297 K C 1.267 177.843 176.600 -0.039 0.000 1.047 297 K CA 0.909 57.182 56.287 -0.022 0.000 0.942 297 K CB -0.394 32.086 32.500 -0.034 0.000 0.739 297 K HN 0.365 nan 8.250 nan 0.000 0.457 298 G N 2.887 111.652 108.800 -0.059 0.000 4.637 298 G HA2 0.062 4.022 3.960 0.001 0.000 0.308 298 G HA3 0.062 4.022 3.960 0.001 0.000 0.308 298 G C -0.223 174.614 174.900 -0.106 0.000 1.377 298 G CA -0.466 44.571 45.100 -0.104 0.000 1.176 298 G HN 0.250 nan 8.290 nan 0.000 0.601 299 Q N -0.268 119.512 119.800 -0.033 0.000 2.296 299 Q HA 0.239 4.580 4.340 0.001 0.000 0.262 299 Q C 0.664 176.656 176.000 -0.014 0.000 0.981 299 Q CA -0.428 55.379 55.803 0.006 0.000 0.905 299 Q CB 1.504 30.259 28.738 0.028 0.000 1.186 299 Q HN 0.391 nan 8.270 nan 0.000 0.399 300 Q N 1.529 121.326 119.800 -0.006 0.000 2.014 300 Q HA -0.127 4.213 4.340 0.001 0.000 0.207 300 Q C 0.158 176.155 176.000 -0.006 0.000 0.993 300 Q CA 1.361 57.158 55.803 -0.010 0.000 0.850 300 Q CB 0.034 28.775 28.738 0.006 0.000 0.916 300 Q HN 0.524 nan 8.270 nan 0.000 0.417 301 R N 0.537 121.040 120.500 0.004 0.000 2.664 301 R HA 0.281 4.621 4.340 0.001 0.000 0.286 301 R C 0.014 176.312 176.300 -0.003 0.000 0.967 301 R CA -0.404 55.696 56.100 -0.000 0.000 0.933 301 R CB 1.030 31.332 30.300 0.004 0.000 1.146 301 R HN 0.094 nan 8.270 nan 0.000 0.468 302 R N 3.431 123.925 120.500 -0.010 0.000 3.534 302 R HA 0.177 4.517 4.340 0.001 0.000 0.312 302 R C -1.715 174.575 176.300 -0.016 0.000 1.419 302 R CA -1.006 55.085 56.100 -0.016 0.000 1.262 302 R CB 0.244 30.530 30.300 -0.024 0.000 1.437 302 R HN 0.342 nan 8.270 nan 0.000 0.627 303 P HA 0.168 nan 4.420 nan 0.000 0.221 303 P C -1.041 176.250 177.300 -0.015 0.000 1.854 303 P CA -0.125 62.968 63.100 -0.012 0.000 0.985 303 P CB -0.021 31.675 31.700 -0.007 0.000 1.711 304 R N -0.867 119.620 120.500 -0.021 0.000 2.728 304 R HA 0.348 4.688 4.340 0.001 0.000 0.274 304 R C -1.414 174.866 176.300 -0.033 0.000 1.030 304 R CA -0.872 55.213 56.100 -0.024 0.000 0.876 304 R CB 0.048 30.332 30.300 -0.026 0.000 1.259 304 R HN -0.174 nan 8.270 nan 0.000 0.468 305 D N 0.339 120.720 120.400 -0.031 0.000 2.364 305 D HA 0.005 4.645 4.640 0.001 0.000 0.236 305 D C 1.007 177.261 176.300 -0.077 0.000 1.221 305 D CA -0.363 53.611 54.000 -0.045 0.000 0.891 305 D CB 0.849 41.644 40.800 -0.009 0.000 1.190 305 D HN 0.670 nan 8.370 nan 0.000 0.449 306 R N -0.218 120.181 120.500 -0.170 0.000 2.057 306 R HA 0.010 4.350 4.340 0.001 0.000 0.224 306 R C 0.778 176.935 176.300 -0.240 0.000 1.136 306 R CA 0.527 56.447 56.100 -0.300 0.000 0.968 306 R CB -0.638 29.313 30.300 -0.581 0.000 0.863 306 R HN 0.339 nan 8.270 nan 0.000 0.433 307 F N 2.145 122.110 119.950 0.026 0.000 2.869 307 F HA 0.152 4.680 4.527 0.001 0.000 0.298 307 F C 1.401 177.221 175.800 0.034 0.000 1.235 307 F CA -0.949 57.075 58.000 0.040 0.000 1.402 307 F CB -0.291 38.723 39.000 0.023 0.000 1.142 307 F HN 0.031 nan 8.300 nan 0.000 0.529 308 L N 0.113 121.424 121.223 0.147 0.000 2.012 308 L HA -0.259 4.082 4.340 0.001 0.000 0.210 308 L C 2.394 179.333 176.870 0.116 0.000 1.073 308 L CA 1.970 56.863 54.840 0.088 0.000 0.748 308 L CB -0.900 41.188 42.059 0.049 0.000 0.891 308 L HN 0.339 nan 8.230 nan 0.000 0.431 309 Y N 0.281 120.611 120.300 0.051 0.000 2.128 309 Y HA -0.257 4.294 4.550 0.001 0.000 0.284 309 Y C 2.421 178.347 175.900 0.043 0.000 1.154 309 Y CA 1.674 59.798 58.100 0.041 0.000 1.149 309 Y CB -0.806 37.688 38.460 0.057 0.000 0.976 309 Y HN 0.281 nan 8.280 nan 0.000 0.505 310 A N 0.360 123.218 122.820 0.064 0.000 1.948 310 A HA -0.268 4.053 4.320 0.001 0.000 0.220 310 A C 2.190 179.705 177.584 -0.115 0.000 1.177 310 A CA 2.318 54.322 52.037 -0.055 0.000 0.636 310 A CB -0.571 18.436 19.000 0.012 0.000 0.815 310 A HN 0.590 nan 8.150 nan 0.000 0.449 311 K N -0.369 119.995 120.400 -0.060 0.000 2.116 311 K HA 0.127 4.448 4.320 0.001 0.000 0.203 311 K C 1.755 178.279 176.600 -0.126 0.000 1.052 311 K CA 1.010 57.250 56.287 -0.078 0.000 0.952 311 K CB -0.316 32.158 32.500 -0.043 0.000 0.729 311 K HN 0.441 nan 8.250 nan 0.000 0.446 312 L N 1.086 122.215 121.223 -0.157 0.000 2.131 312 L HA -0.151 4.190 4.340 0.001 0.000 0.210 312 L C 2.220 178.975 176.870 -0.192 0.000 1.092 312 L CA 1.058 55.797 54.840 -0.168 0.000 0.759 312 L CB -0.461 41.507 42.059 -0.151 0.000 0.903 312 L HN 0.199 nan 8.230 nan 0.000 0.435 313 L N -0.807 120.242 121.223 -0.290 0.000 2.162 313 L HA 0.004 4.345 4.340 0.001 0.000 0.205 313 L C 2.627 179.415 176.870 -0.138 0.000 1.086 313 L CA 0.967 55.661 54.840 -0.244 0.000 0.778 313 L CB -0.974 40.884 42.059 -0.334 0.000 0.928 313 L HN 0.260 nan 8.230 nan 0.000 0.446 314 G N 0.061 108.784 108.800 -0.128 0.000 2.470 314 G HA2 -0.145 3.815 3.960 0.001 0.000 0.220 314 G HA3 -0.145 3.815 3.960 0.001 0.000 0.220 314 G C 1.594 176.462 174.900 -0.054 0.000 1.121 314 G CA 0.388 45.438 45.100 -0.084 0.000 0.766 314 G HN 0.214 nan 8.290 nan 0.000 0.553 315 L N -0.587 120.606 121.223 -0.049 0.000 2.253 315 L HA 0.264 4.604 4.340 0.001 0.000 0.205 315 L C 2.662 179.580 176.870 0.080 0.000 1.078 315 L CA 0.056 54.917 54.840 0.036 0.000 0.805 315 L CB -0.193 41.852 42.059 -0.024 0.000 0.963 315 L HN 0.136 nan 8.230 nan 0.000 0.459 316 L N 0.041 121.268 121.223 0.007 0.000 2.191 316 L HA -0.176 4.164 4.340 0.001 0.000 0.212 316 L C 2.757 179.618 176.870 -0.015 0.000 1.103 316 L CA 0.970 55.811 54.840 0.002 0.000 0.769 316 L CB -0.475 41.572 42.059 -0.020 0.000 0.908 316 L HN 0.250 nan 8.230 nan 0.000 0.438 317 A N -0.661 122.145 122.820 -0.024 0.000 1.930 317 A HA -0.155 4.166 4.320 0.001 0.000 0.217 317 A C 2.184 179.745 177.584 -0.038 0.000 1.175 317 A CA 1.131 53.151 52.037 -0.029 0.000 0.627 317 A CB -0.209 18.771 19.000 -0.033 0.000 0.815 317 A HN 0.264 nan 8.150 nan 0.000 0.443 318 E N 0.283 120.465 120.200 -0.030 0.000 2.028 318 E HA -0.113 4.238 4.350 0.001 0.000 0.191 318 E C 1.892 178.355 176.600 -0.228 0.000 0.988 318 E CA 0.888 57.241 56.400 -0.077 0.000 0.799 318 E CB -0.554 29.180 29.700 0.056 0.000 0.755 318 E HN 0.633 nan 8.360 nan 0.000 0.447 319 L N 0.702 121.766 121.223 -0.264 0.000 2.551 319 L HA -0.172 4.168 4.340 0.001 0.000 0.230 319 L C 2.359 179.134 176.870 -0.159 0.000 1.163 319 L CA 0.849 55.488 54.840 -0.335 0.000 0.826 319 L CB -0.139 41.796 42.059 -0.207 0.000 0.943 319 L HN 0.036 nan 8.230 nan 0.000 0.452 320 R N -1.895 118.548 120.500 -0.094 0.000 2.087 320 R HA 0.029 4.369 4.340 0.001 0.000 0.216 320 R C 2.418 178.704 176.300 -0.023 0.000 1.114 320 R CA 0.907 56.985 56.100 -0.036 0.000 1.002 320 R CB -0.373 29.916 30.300 -0.019 0.000 0.903 320 R HN 0.094 nan 8.270 nan 0.000 0.445 321 S N 0.994 116.668 115.700 -0.043 0.000 2.419 321 S HA -0.015 4.455 4.470 0.001 0.000 0.233 321 S C 1.845 176.448 174.600 0.004 0.000 1.016 321 S CA 0.904 59.093 58.200 -0.019 0.000 0.974 321 S CB -0.011 63.169 63.200 -0.034 0.000 0.786 321 S HN 0.188 nan 8.310 nan 0.000 0.492 322 I N 1.024 121.555 120.570 -0.064 0.000 2.494 322 I HA -0.061 4.109 4.170 0.001 0.000 0.250 322 I C 2.384 178.581 176.117 0.133 0.000 1.112 322 I CA 0.513 61.799 61.300 -0.024 0.000 1.438 322 I CB -0.288 37.489 38.000 -0.373 0.000 1.111 322 I HN 0.284 nan 8.210 nan 0.000 0.431 323 N N 1.139 119.873 118.700 0.056 0.000 2.223 323 N HA -0.251 4.489 4.740 0.001 0.000 0.185 323 N C 1.680 177.298 175.510 0.181 0.000 1.016 323 N CA 1.518 54.648 53.050 0.134 0.000 0.863 323 N CB 0.107 38.632 38.487 0.063 0.000 0.983 323 N HN 0.352 nan 8.380 nan 0.000 0.429 324 E N 0.627 120.901 120.200 0.123 0.000 2.001 324 E HA -0.056 4.295 4.350 0.001 0.000 0.195 324 E C 1.907 178.583 176.600 0.126 0.000 1.002 324 E CA 1.786 58.248 56.400 0.102 0.000 0.819 324 E CB -0.609 29.130 29.700 0.064 0.000 0.769 324 E HN 0.295 nan 8.360 nan 0.000 0.454 325 A N -0.200 122.715 122.820 0.157 0.000 1.917 325 A HA -0.227 4.094 4.320 0.001 0.000 0.219 325 A C 2.291 179.849 177.584 -0.044 0.000 1.182 325 A CA 1.891 54.012 52.037 0.141 0.000 0.633 325 A CB -1.301 17.877 19.000 0.297 0.000 0.819 325 A HN 0.615 nan 8.150 nan 0.000 0.448 326 Y N 0.868 121.119 120.300 -0.082 0.000 2.081 326 Y HA -0.201 4.349 4.550 0.001 0.000 0.280 326 Y C 2.481 178.333 175.900 -0.080 0.000 1.163 326 Y CA 1.810 59.796 58.100 -0.190 0.000 1.135 326 Y CB -0.976 37.590 38.460 0.177 0.000 0.970 326 Y HN 0.222 nan 8.280 nan 0.000 0.498 327 G N -0.926 107.834 108.800 -0.066 0.000 2.476 327 G HA2 -0.399 3.561 3.960 0.001 0.000 0.218 327 G HA3 -0.399 3.561 3.960 0.001 0.000 0.218 327 G C 1.599 176.396 174.900 -0.172 0.000 1.164 327 G CA 1.269 46.288 45.100 -0.134 0.000 0.768 327 G HN 0.595 nan 8.290 nan 0.000 0.560 328 Y N 1.344 121.534 120.300 -0.184 0.000 2.114 328 Y HA -0.151 4.400 4.550 0.001 0.000 0.284 328 Y C 3.051 178.830 175.900 -0.202 0.000 1.143 328 Y CA 2.055 60.058 58.100 -0.162 0.000 1.135 328 Y CB -0.432 37.951 38.460 -0.128 0.000 0.980 328 Y HN 0.195 nan 8.280 nan 0.000 0.499 329 Q N 0.655 120.117 119.800 -0.563 0.000 2.112 329 Q HA -0.223 4.117 4.340 0.001 0.000 0.206 329 Q C 2.440 178.100 176.000 -0.567 0.000 0.987 329 Q CA 2.283 57.731 55.803 -0.592 0.000 0.858 329 Q CB -0.951 27.535 28.738 -0.420 0.000 0.905 329 Q HN 0.851 nan 8.270 nan 0.000 0.420 330 I N -1.271 118.972 120.570 -0.545 0.000 2.530 330 I HA -0.252 3.918 4.170 0.001 0.000 0.257 330 I C 1.733 177.643 176.117 -0.344 0.000 1.179 330 I CA 1.216 62.255 61.300 -0.434 0.000 1.440 330 I CB -0.348 37.397 38.000 -0.425 0.000 1.087 330 I HN 0.032 nan 8.210 nan 0.000 0.440 331 Q N 0.573 120.154 119.800 -0.364 0.000 2.123 331 Q HA -0.162 4.178 4.340 0.001 0.000 0.196 331 Q C 2.196 178.024 176.000 -0.287 0.000 0.958 331 Q CA 1.667 57.309 55.803 -0.268 0.000 0.841 331 Q CB -1.013 27.612 28.738 -0.189 0.000 0.915 331 Q HN 0.731 nan 8.270 nan 0.000 0.455 332 H N 0.592 119.292 119.070 -0.617 0.000 2.353 332 H HA -0.032 4.525 4.556 0.001 0.000 0.298 332 H C 0.132 175.268 175.328 -0.320 0.000 1.103 332 H CA 0.537 56.283 56.048 -0.504 0.000 1.293 332 H CB 0.154 29.516 29.762 -0.666 0.000 1.372 332 H HN 0.097 nan 8.280 nan 0.000 0.501 333 I N 3.241 123.574 120.570 -0.394 0.000 2.363 333 I HA -0.022 4.148 4.170 0.001 0.000 0.292 333 I C 0.190 176.155 176.117 -0.253 0.000 1.075 333 I CA 0.050 61.127 61.300 -0.372 0.000 1.333 333 I CB 1.085 38.847 38.000 -0.396 0.000 1.415 333 I HN 0.288 nan 8.210 nan 0.000 0.502 334 Q N 4.643 124.314 119.800 -0.216 0.000 2.304 334 Q HA 0.027 4.368 4.340 0.001 0.000 0.301 334 Q C 1.398 177.330 176.000 -0.114 0.000 1.063 334 Q CA 1.010 56.727 55.803 -0.144 0.000 0.947 334 Q CB 0.441 29.107 28.738 -0.119 0.000 1.201 334 Q HN 1.015 nan 8.270 nan 0.000 0.389 335 G N 1.934 110.679 108.800 -0.092 0.000 2.353 335 G HA2 -0.354 3.606 3.960 0.001 0.000 0.258 335 G HA3 -0.354 3.606 3.960 0.001 0.000 0.258 335 G C 0.575 175.430 174.900 -0.075 0.000 1.013 335 G CA 0.680 45.737 45.100 -0.071 0.000 0.622 335 G HN 0.577 nan 8.290 nan 0.000 0.535 336 L N 1.469 122.633 121.223 -0.098 0.000 2.027 336 L HA 0.257 4.597 4.340 0.001 0.000 0.206 336 L C 2.745 179.545 176.870 -0.116 0.000 1.074 336 L CA 3.066 57.847 54.840 -0.098 0.000 0.745 336 L CB -0.920 41.071 42.059 -0.114 0.000 0.898 336 L HN 0.332 nan 8.230 nan 0.000 0.433 337 S N -0.839 114.784 115.700 -0.129 0.000 2.387 337 S HA -0.214 4.257 4.470 0.001 0.000 0.230 337 S C 2.035 176.581 174.600 -0.090 0.000 1.035 337 S CA 1.305 59.433 58.200 -0.121 0.000 1.014 337 S CB -0.405 62.724 63.200 -0.119 0.000 0.836 337 S HN 0.675 nan 8.310 nan 0.000 0.466 338 A N 0.369 123.144 122.820 -0.076 0.000 2.016 338 A HA 0.194 4.515 4.320 0.001 0.000 0.217 338 A C 2.081 179.633 177.584 -0.053 0.000 1.162 338 A CA 0.837 52.840 52.037 -0.056 0.000 0.662 338 A CB -0.415 18.557 19.000 -0.046 0.000 0.812 338 A HN 0.592 nan 8.150 nan 0.000 0.450 339 M N -0.492 119.071 119.600 -0.062 0.000 2.394 339 M HA 0.033 4.513 4.480 0.001 0.000 0.264 339 M C 0.529 176.785 176.300 -0.074 0.000 1.073 339 M CA 0.949 56.215 55.300 -0.058 0.000 1.111 339 M CB -0.143 32.422 32.600 -0.059 0.000 1.401 339 M HN 0.582 nan 8.290 nan 0.000 0.448 340 M N -0.726 118.818 119.600 -0.093 0.000 1.998 340 M HA 0.366 4.847 4.480 0.001 0.000 0.289 340 M C -2.403 173.853 176.300 -0.074 0.000 0.886 340 M CA -1.715 53.526 55.300 -0.099 0.000 0.853 340 M CB 0.895 33.404 32.600 -0.151 0.000 1.462 340 M HN -0.278 nan 8.290 nan 0.000 0.375 341 P HA -0.162 nan 4.420 nan 0.000 0.218 341 P C 1.402 178.683 177.300 -0.032 0.000 1.149 341 P CA 0.918 63.996 63.100 -0.038 0.000 0.817 341 P CB 0.378 32.062 31.700 -0.027 0.000 0.785 342 L N -0.240 120.962 121.223 -0.035 0.000 2.005 342 L HA -0.093 4.247 4.340 0.001 0.000 0.207 342 L C 2.421 179.276 176.870 -0.026 0.000 1.072 342 L CA 1.762 56.584 54.840 -0.028 0.000 0.744 342 L CB -1.608 40.430 42.059 -0.035 0.000 0.895 342 L HN -0.177 nan 8.230 nan 0.000 0.433 343 L N 0.058 121.259 121.223 -0.037 0.000 2.127 343 L HA -0.248 4.093 4.340 0.001 0.000 0.211 343 L C 2.619 179.490 176.870 0.002 0.000 1.089 343 L CA 2.083 56.918 54.840 -0.009 0.000 0.757 343 L CB -1.320 40.731 42.059 -0.013 0.000 0.899 343 L HN 0.661 nan 8.230 nan 0.000 0.434 344 Q N -0.047 119.738 119.800 -0.026 0.000 2.226 344 Q HA -0.218 4.123 4.340 0.001 0.000 0.204 344 Q C 1.647 177.640 176.000 -0.011 0.000 0.975 344 Q CA 1.527 57.312 55.803 -0.030 0.000 0.866 344 Q CB 0.145 28.858 28.738 -0.041 0.000 0.915 344 Q HN 0.560 nan 8.270 nan 0.000 0.440 345 E N -0.215 119.982 120.200 -0.005 0.000 2.250 345 E HA -0.061 4.290 4.350 0.001 0.000 0.192 345 E C 1.912 178.521 176.600 0.015 0.000 0.986 345 E CA 0.186 56.588 56.400 0.004 0.000 0.849 345 E CB 0.294 29.996 29.700 0.002 0.000 0.797 345 E HN 0.378 nan 8.360 nan 0.000 0.482 346 I N 0.592 121.174 120.570 0.021 0.000 2.233 346 I HA -0.163 4.007 4.170 0.001 0.000 0.243 346 I C 1.477 177.624 176.117 0.051 0.000 1.093 346 I CA 0.797 62.118 61.300 0.035 0.000 1.380 346 I CB -0.746 37.276 38.000 0.036 0.000 1.067 346 I HN 0.096 nan 8.210 nan 0.000 0.413 347 C N 2.809 122.142 119.300 0.056 0.000 2.687 347 C HA 0.344 4.805 4.460 0.001 0.000 0.465 347 C C 1.420 176.425 174.990 0.026 0.000 1.304 347 C CA -0.546 58.507 59.018 0.057 0.000 1.620 347 C CB -2.097 25.680 27.740 0.061 0.000 2.212 347 C HN 0.487 nan 8.230 nan 0.000 0.616 348 S N 0.000 115.715 115.700 0.025 0.000 2.498 348 S HA 0.000 4.470 4.470 0.001 0.000 0.327 348 S CA 0.000 58.209 58.200 0.015 0.000 1.107 348 S CB 0.000 63.207 63.200 0.011 0.000 0.593 348 S HN 0.000 nan 8.310 nan 0.000 0.517