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 1aux_1_B DATA FIRST_RESID 112 DATA SEQUENCE AARVLLVIDE PHTDWAKYFK GKKIHGEIDI KVEQAEFSDL NLVAHANGGF DATA SEQUENCE SVDMEVLRNG VKVVRSLKPD FVLIRQHAFS MARNGDYRSL VIGLQYAGIP DATA SEQUENCE SINSLHSVYN FCDKPWVFAQ MVRLHKKLGT EEFPLINQTF YPNHKEMLSS DATA SEQUENCE TTYPVVVKMG HAHSGMGKVK VDNQHDFQDI ASVVALTKTY ATTEPFIDAK DATA SEQUENCE YDVRIQKIGQ NYKAYMRTXX XXXXXXXXXX XXLEQIAMSD RYKLWVDTCS DATA SEQUENCE EIFGGLDICA VEALHGKDGR DHIIEVVGSS MPLIGDHQDE DKQLIVELVV DATA SEQUENCE NKMAQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 112 A HA 0.000 nan 4.320 nan 0.000 0.244 112 A C 0.000 177.599 177.584 0.025 0.000 1.274 112 A CA 0.000 52.049 52.037 0.020 0.000 0.836 112 A CB 0.000 19.009 19.000 0.015 0.000 0.831 113 A N -0.517 122.317 122.820 0.023 0.000 2.450 113 A HA 0.809 5.128 4.320 -0.001 0.000 0.281 113 A C -0.246 177.354 177.584 0.026 0.000 1.372 113 A CA -0.389 51.663 52.037 0.025 0.000 0.886 113 A CB 0.359 19.372 19.000 0.021 0.000 1.462 113 A HN 0.613 nan 8.150 nan 0.000 0.514 114 R N -0.361 120.152 120.500 0.021 0.000 2.439 114 R HA 0.476 4.816 4.340 -0.001 0.000 0.310 114 R C -1.474 174.830 176.300 0.005 0.000 0.955 114 R CA -0.568 55.545 56.100 0.021 0.000 0.853 114 R CB 1.149 31.458 30.300 0.015 0.000 1.171 114 R HN 0.409 nan 8.270 nan 0.000 0.449 115 V N 4.545 124.470 119.914 0.019 0.000 2.461 115 V HA 0.314 4.434 4.120 -0.001 0.000 0.275 115 V C 0.053 176.147 176.094 -0.001 0.000 1.047 115 V CA -0.766 61.536 62.300 0.004 0.000 0.955 115 V CB 1.231 33.068 31.823 0.023 0.000 0.988 115 V HN 0.482 nan 8.190 nan 0.000 0.471 116 L N 6.662 127.844 121.223 -0.069 0.000 2.343 116 L HA 0.654 4.994 4.340 -0.001 0.000 0.278 116 L C -0.841 175.956 176.870 -0.121 0.000 0.996 116 L CA -0.457 54.322 54.840 -0.101 0.000 0.831 116 L CB 1.486 43.364 42.059 -0.303 0.000 1.232 116 L HN 0.632 nan 8.230 nan 0.000 0.413 117 L N 6.662 127.837 121.223 -0.079 0.000 2.276 117 L HA 0.627 4.967 4.340 -0.001 0.000 0.286 117 L C -1.059 175.712 176.870 -0.166 0.000 1.061 117 L CA -0.028 54.749 54.840 -0.104 0.000 0.807 117 L CB 1.460 43.473 42.059 -0.077 0.000 1.177 117 L HN 0.427 nan 8.230 nan 0.000 0.429 118 V N 7.180 126.979 119.914 -0.192 0.000 2.357 118 V HA 0.363 4.483 4.120 -0.001 0.000 0.284 118 V C 0.335 176.289 176.094 -0.233 0.000 1.018 118 V CA -0.413 61.724 62.300 -0.272 0.000 0.841 118 V CB 1.226 32.834 31.823 -0.359 0.000 0.991 118 V HN 0.621 nan 8.190 nan 0.000 0.437 119 I N 4.646 125.030 120.570 -0.310 0.000 2.243 119 I HA 0.389 4.559 4.170 -0.001 0.000 0.297 119 I C -0.269 175.693 176.117 -0.258 0.000 1.161 119 I CA 0.451 61.509 61.300 -0.403 0.000 1.298 119 I CB 0.094 37.612 38.000 -0.802 0.000 1.475 119 I HN 0.574 nan 8.210 nan 0.000 0.561 120 D N 4.413 124.756 120.400 -0.095 0.000 2.602 120 D HA 0.184 4.823 4.640 -0.001 0.000 0.236 120 D C -0.634 175.726 176.300 0.101 0.000 1.209 120 D CA -0.585 53.453 54.000 0.062 0.000 0.831 120 D CB 1.791 42.741 40.800 0.250 0.000 1.478 120 D HN 0.495 nan 8.370 nan 0.000 0.438 121 E N 1.376 121.657 120.200 0.135 0.000 2.418 121 E HA 0.123 4.473 4.350 -0.001 0.000 0.261 121 E C -1.661 175.037 176.600 0.163 0.000 1.070 121 E CA -1.017 55.460 56.400 0.129 0.000 0.931 121 E CB 0.859 30.638 29.700 0.131 0.000 0.954 121 E HN 0.197 nan 8.360 nan 0.000 0.439 122 P HA -0.166 nan 4.420 nan 0.000 0.231 122 P C 0.634 178.031 177.300 0.161 0.000 1.158 122 P CA 1.009 64.192 63.100 0.139 0.000 0.763 122 P CB -0.018 31.746 31.700 0.107 0.000 0.805 123 H N 0.633 119.734 119.070 0.052 0.000 2.568 123 H HA 0.033 4.589 4.556 -0.001 0.000 0.281 123 H C -0.235 175.089 175.328 -0.006 0.000 1.028 123 H CA 0.908 56.971 56.048 0.026 0.000 1.199 123 H CB -0.642 29.137 29.762 0.029 0.000 1.352 123 H HN 0.053 nan 8.280 nan 0.000 0.605 124 T N -0.670 113.871 114.554 -0.022 0.000 2.949 124 T HA 0.063 4.413 4.350 -0.001 0.000 0.300 124 T C -0.848 173.745 174.700 -0.178 0.000 0.988 124 T CA -1.002 60.973 62.100 -0.208 0.000 0.993 124 T CB 1.674 70.320 68.868 -0.370 0.000 0.984 124 T HN 0.067 nan 8.240 nan 0.000 0.442 125 D N 1.705 122.029 120.400 -0.127 0.000 2.508 125 D HA 0.156 4.795 4.640 -0.001 0.000 0.224 125 D C 0.254 176.605 176.300 0.085 0.000 1.171 125 D CA -0.764 53.230 54.000 -0.010 0.000 1.006 125 D CB 0.034 40.815 40.800 -0.032 0.000 1.073 125 D HN 0.609 nan 8.370 nan 0.000 0.513 126 W N 2.859 124.304 121.300 0.241 0.000 2.363 126 W HA -0.117 4.543 4.660 -0.001 0.000 0.296 126 W C 2.436 179.190 176.519 0.390 0.000 1.212 126 W CA 0.878 58.442 57.345 0.364 0.000 1.260 126 W CB -0.268 29.366 29.460 0.290 0.000 1.131 126 W HN 0.510 nan 8.180 nan 0.000 0.530 127 A N 0.774 123.832 122.820 0.397 0.000 1.986 127 A HA -0.300 4.020 4.320 -0.001 0.000 0.220 127 A C 1.995 179.713 177.584 0.224 0.000 1.171 127 A CA 2.184 54.385 52.037 0.274 0.000 0.640 127 A CB -0.911 18.178 19.000 0.148 0.000 0.811 127 A HN 0.401 nan 8.150 nan 0.000 0.451 128 K N -1.470 119.002 120.400 0.121 0.000 2.002 128 K HA -0.209 4.111 4.320 -0.001 0.000 0.209 128 K C 1.799 178.345 176.600 -0.089 0.000 1.048 128 K CA 1.930 58.178 56.287 -0.065 0.000 0.930 128 K CB -0.459 31.884 32.500 -0.261 0.000 0.714 128 K HN 0.468 nan 8.250 nan 0.000 0.438 129 Y N -0.376 119.964 120.300 0.065 0.000 2.293 129 Y HA -0.104 4.446 4.550 -0.001 0.000 0.291 129 Y C 1.707 177.562 175.900 -0.075 0.000 1.137 129 Y CA 1.111 59.198 58.100 -0.022 0.000 1.202 129 Y CB -0.108 38.311 38.460 -0.067 0.000 0.990 129 Y HN 0.044 nan 8.280 nan 0.000 0.537 130 F N 0.079 120.170 119.950 0.235 0.000 2.797 130 F HA 0.111 4.638 4.527 -0.001 0.000 0.302 130 F C 1.121 176.968 175.800 0.078 0.000 1.130 130 F CA -0.218 57.871 58.000 0.149 0.000 1.387 130 F CB -0.067 39.020 39.000 0.144 0.000 1.107 130 F HN -0.304 nan 8.300 nan 0.000 0.577 131 K N 0.870 121.380 120.400 0.183 0.000 2.453 131 K HA 0.253 4.573 4.320 -0.001 0.000 0.280 131 K C 1.179 177.820 176.600 0.067 0.000 1.045 131 K CA 0.910 57.256 56.287 0.098 0.000 1.059 131 K CB -0.056 32.462 32.500 0.031 0.000 0.901 131 K HN 0.344 nan 8.250 nan 0.000 0.475 132 G N 3.514 112.354 108.800 0.066 0.000 2.267 132 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.257 132 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.257 132 G C -0.288 174.643 174.900 0.051 0.000 0.998 132 G CA 0.344 45.472 45.100 0.046 0.000 0.620 132 G HN 0.574 nan 8.290 nan 0.000 0.529 133 K N 1.528 121.972 120.400 0.073 0.000 2.412 133 K HA 0.297 4.617 4.320 -0.001 0.000 0.284 133 K C 0.342 176.983 176.600 0.069 0.000 1.046 133 K CA 0.500 56.828 56.287 0.067 0.000 0.999 133 K CB 0.697 33.253 32.500 0.094 0.000 0.941 133 K HN 0.475 nan 8.250 nan 0.000 0.474 134 K N 3.409 123.833 120.400 0.040 0.000 2.323 134 K HA 0.394 4.713 4.320 -0.001 0.000 0.259 134 K C 0.141 176.743 176.600 0.003 0.000 0.947 134 K CA -0.640 55.667 56.287 0.032 0.000 0.819 134 K CB 1.554 34.075 32.500 0.036 0.000 1.109 134 K HN 0.399 nan 8.250 nan 0.000 0.429 135 I N 4.700 125.256 120.570 -0.023 0.000 2.587 135 I HA -0.096 4.074 4.170 -0.001 0.000 0.284 135 I C 0.428 176.495 176.117 -0.084 0.000 1.134 135 I CA 0.404 61.624 61.300 -0.133 0.000 1.410 135 I CB -0.112 37.793 38.000 -0.158 0.000 1.392 135 I HN 0.763 nan 8.210 nan 0.000 0.545 136 H N 4.187 123.263 119.070 0.010 0.000 2.992 136 H HA -0.175 4.381 4.556 -0.001 0.000 0.266 136 H C 1.419 176.754 175.328 0.011 0.000 1.200 136 H CA 0.794 56.848 56.048 0.010 0.000 1.135 136 H CB -1.661 28.107 29.762 0.010 0.000 1.282 136 H HN 1.095 nan 8.280 nan 0.000 0.351 137 G N -0.416 108.436 108.800 0.086 0.000 2.175 137 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.265 137 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.265 137 G C 0.860 175.799 174.900 0.064 0.000 0.979 137 G CA 1.467 46.605 45.100 0.062 0.000 0.663 137 G HN 0.608 nan 8.290 nan 0.000 0.533 138 E N -1.115 119.136 120.200 0.084 0.000 2.940 138 E HA 0.295 4.644 4.350 -0.001 0.000 0.203 138 E C 0.766 177.403 176.600 0.063 0.000 0.995 138 E CA -0.298 56.144 56.400 0.069 0.000 1.396 138 E CB 0.402 30.146 29.700 0.074 0.000 1.310 138 E HN 0.465 nan 8.360 nan 0.000 0.613 139 I N 3.036 123.654 120.570 0.079 0.000 2.588 139 I HA 0.028 4.197 4.170 -0.001 0.000 0.283 139 I C 0.244 176.386 176.117 0.043 0.000 1.119 139 I CA 0.016 61.353 61.300 0.061 0.000 1.419 139 I CB 0.408 38.453 38.000 0.076 0.000 1.394 139 I HN -0.009 nan 8.210 nan 0.000 0.562 140 D N 6.077 126.500 120.400 0.038 0.000 2.312 140 D HA 0.429 5.069 4.640 -0.001 0.000 0.248 140 D C -0.265 176.054 176.300 0.031 0.000 1.086 140 D CA -0.046 53.977 54.000 0.037 0.000 0.948 140 D CB 1.910 42.730 40.800 0.034 0.000 1.162 140 D HN 0.291 nan 8.370 nan 0.000 0.446 141 I N 1.616 122.209 120.570 0.039 0.000 2.390 141 I HA 0.125 4.294 4.170 -0.001 0.000 0.283 141 I C 0.228 176.350 176.117 0.008 0.000 1.016 141 I CA -0.599 60.712 61.300 0.018 0.000 1.151 141 I CB 1.289 39.315 38.000 0.043 0.000 1.293 141 I HN -0.014 nan 8.210 nan 0.000 0.458 142 K N 6.148 126.543 120.400 -0.009 0.000 2.316 142 K HA 0.388 4.707 4.320 -0.001 0.000 0.289 142 K C -0.878 175.693 176.600 -0.047 0.000 1.070 142 K CA -0.383 55.898 56.287 -0.009 0.000 0.928 142 K CB 0.875 33.374 32.500 -0.001 0.000 1.039 142 K HN 0.370 nan 8.250 nan 0.000 0.480 143 V N 5.321 125.210 119.914 -0.041 0.000 2.353 143 V HA 0.154 4.274 4.120 -0.001 0.000 0.264 143 V C -0.143 175.934 176.094 -0.029 0.000 1.049 143 V CA -0.564 61.685 62.300 -0.084 0.000 0.896 143 V CB 0.876 32.664 31.823 -0.058 0.000 1.025 143 V HN 0.744 nan 8.190 nan 0.000 0.475 144 E N 4.008 124.179 120.200 -0.048 0.000 2.216 144 E HA 0.461 4.810 4.350 -0.001 0.000 0.279 144 E C -0.500 176.083 176.600 -0.029 0.000 0.997 144 E CA -0.284 56.102 56.400 -0.022 0.000 0.817 144 E CB 2.075 31.762 29.700 -0.022 0.000 1.096 144 E HN 0.733 nan 8.360 nan 0.000 0.393 145 Q N 1.276 121.078 119.800 0.002 0.000 2.305 145 Q HA 0.687 5.026 4.340 -0.001 0.000 0.271 145 Q C -1.770 174.230 176.000 -0.001 0.000 1.046 145 Q CA -0.591 55.218 55.803 0.011 0.000 0.798 145 Q CB 1.707 30.509 28.738 0.107 0.000 1.286 145 Q HN 0.575 nan 8.270 nan 0.000 0.435 146 A N 3.044 125.836 122.820 -0.046 0.000 2.568 146 A HA 0.642 4.962 4.320 -0.001 0.000 0.291 146 A C -1.727 175.792 177.584 -0.108 0.000 1.159 146 A CA -0.724 51.281 52.037 -0.054 0.000 0.679 146 A CB 1.808 20.772 19.000 -0.061 0.000 1.285 146 A HN 0.762 nan 8.150 nan 0.000 0.428 147 E N -0.500 119.642 120.200 -0.097 0.000 2.191 147 E HA 0.543 4.892 4.350 -0.001 0.000 0.274 147 E C -0.223 176.262 176.600 -0.193 0.000 0.948 147 E CA -0.753 55.573 56.400 -0.123 0.000 0.802 147 E CB 0.658 30.343 29.700 -0.026 0.000 1.137 147 E HN 0.427 nan 8.360 nan 0.000 0.397 148 F N 1.877 121.640 119.950 -0.312 0.000 2.082 148 F HA -0.355 4.171 4.527 -0.001 0.000 0.298 148 F C 2.594 177.951 175.800 -0.739 0.000 1.091 148 F CA 2.182 59.805 58.000 -0.629 0.000 1.230 148 F CB -0.812 37.535 39.000 -1.087 0.000 0.983 148 F HN 0.610 nan 8.300 nan 0.000 0.485 149 S N -0.599 114.823 115.700 -0.465 0.000 2.387 149 S HA -0.222 4.248 4.470 -0.001 0.000 0.230 149 S C 1.399 175.982 174.600 -0.029 0.000 1.035 149 S CA 1.682 59.800 58.200 -0.137 0.000 1.014 149 S CB -0.668 62.587 63.200 0.093 0.000 0.836 149 S HN 0.423 nan 8.310 nan 0.000 0.466 150 D N 1.288 121.663 120.400 -0.042 0.000 2.336 150 D HA 0.279 4.919 4.640 -0.001 0.000 0.229 150 D C 0.250 176.542 176.300 -0.013 0.000 1.061 150 D CA 0.206 54.198 54.000 -0.012 0.000 0.875 150 D CB -0.034 40.758 40.800 -0.013 0.000 0.904 150 D HN 0.438 nan 8.370 nan 0.000 0.525 151 L N 0.306 121.516 121.223 -0.022 0.000 2.334 151 L HA 0.452 4.791 4.340 -0.001 0.000 0.272 151 L C 0.057 176.947 176.870 0.034 0.000 1.020 151 L CA -0.691 54.150 54.840 0.001 0.000 0.812 151 L CB 1.535 43.587 42.059 -0.011 0.000 1.264 151 L HN -0.230 nan 8.230 nan 0.000 0.439 152 N N 1.226 119.949 118.700 0.038 0.000 2.598 152 N HA 0.763 5.502 4.740 -0.001 0.000 0.263 152 N C -1.673 173.865 175.510 0.046 0.000 1.254 152 N CA -0.417 52.659 53.050 0.044 0.000 0.863 152 N CB 2.363 40.871 38.487 0.035 0.000 1.586 152 N HN 0.476 nan 8.380 nan 0.000 0.491 153 L N -1.478 119.769 121.223 0.040 0.000 2.828 153 L HA 0.898 5.238 4.340 -0.001 0.000 0.264 153 L C -1.534 175.340 176.870 0.007 0.000 1.106 153 L CA -0.833 54.038 54.840 0.051 0.000 0.955 153 L CB 1.204 43.315 42.059 0.087 0.000 1.558 153 L HN 0.140 nan 8.230 nan 0.000 0.386 154 V N -0.403 119.515 119.914 0.007 0.000 2.851 154 V HA 0.949 5.068 4.120 -0.001 0.000 0.307 154 V C -0.565 175.467 176.094 -0.103 0.000 1.129 154 V CA -0.023 62.213 62.300 -0.107 0.000 0.932 154 V CB 1.489 33.246 31.823 -0.110 0.000 1.024 154 V HN 1.254 nan 8.190 nan 0.000 0.426 155 A N 3.021 125.695 122.820 -0.244 0.000 2.393 155 A HA 0.899 5.219 4.320 -0.001 0.000 0.306 155 A C -0.994 176.497 177.584 -0.155 0.000 1.050 155 A CA -0.562 51.443 52.037 -0.053 0.000 0.724 155 A CB 1.274 20.335 19.000 0.101 0.000 1.248 155 A HN 0.916 nan 8.150 nan 0.000 0.424 156 H N 1.409 120.646 119.070 0.277 0.000 2.569 156 H HA 0.524 5.079 4.556 -0.001 0.000 0.357 156 H C 0.964 176.443 175.328 0.251 0.000 1.153 156 H CA -0.052 56.149 56.048 0.255 0.000 1.193 156 H CB 2.247 32.099 29.762 0.150 0.000 1.602 156 H HN 0.762 nan 8.280 nan 0.000 0.523 157 A N 2.501 125.515 122.820 0.322 0.000 2.067 157 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 157 A C 1.786 179.412 177.584 0.069 0.000 1.158 157 A CA 1.486 53.574 52.037 0.085 0.000 0.661 157 A CB -0.558 18.462 19.000 0.033 0.000 0.801 157 A HN 0.789 nan 8.150 nan 0.000 0.452 158 N N -1.371 117.400 118.700 0.120 0.000 2.515 158 N HA 0.239 4.978 4.740 -0.001 0.000 0.185 158 N C 1.056 176.615 175.510 0.083 0.000 1.109 158 N CA 1.688 54.783 53.050 0.074 0.000 0.903 158 N CB -0.079 38.439 38.487 0.052 0.000 0.969 158 N HN 0.619 nan 8.380 nan 0.000 0.450 159 G N -1.552 107.330 108.800 0.136 0.000 2.612 159 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.200 159 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.200 159 G C 0.439 175.498 174.900 0.265 0.000 1.053 159 G CA -0.169 45.024 45.100 0.155 0.000 0.707 159 G HN 0.697 nan 8.290 nan 0.000 0.497 160 G N 0.691 109.630 108.800 0.232 0.000 2.559 160 G HA2 0.631 4.591 3.960 -0.001 0.000 0.235 160 G HA3 0.631 4.591 3.960 -0.001 0.000 0.235 160 G C -0.150 175.065 174.900 0.525 0.000 1.266 160 G CA 0.988 46.241 45.100 0.256 0.000 0.847 160 G HN 1.783 nan 8.290 nan 0.000 0.583 161 F N -1.181 118.898 119.950 0.215 0.000 2.978 161 F HA 0.721 5.248 4.527 -0.001 0.000 0.324 161 F C -0.701 175.158 175.800 0.099 0.000 1.157 161 F CA -0.812 57.287 58.000 0.164 0.000 0.879 161 F CB 1.222 40.280 39.000 0.096 0.000 1.364 161 F HN 1.057 nan 8.300 nan 0.000 0.465 162 S N 0.409 116.159 115.700 0.084 0.000 2.560 162 S HA 0.670 5.139 4.470 -0.001 0.000 0.283 162 S C -2.234 172.461 174.600 0.157 0.000 1.141 162 S CA -0.687 57.484 58.200 -0.048 0.000 0.902 162 S CB 1.100 64.272 63.200 -0.047 0.000 1.104 162 S HN 1.159 nan 8.310 nan 0.000 0.454 163 V N 3.074 123.071 119.914 0.138 0.000 2.304 163 V HA 0.414 4.534 4.120 -0.001 0.000 0.278 163 V C -0.947 175.181 176.094 0.057 0.000 1.018 163 V CA -0.563 61.815 62.300 0.129 0.000 0.814 163 V CB 1.195 33.115 31.823 0.163 0.000 1.021 163 V HN 0.946 nan 8.190 nan 0.000 0.440 164 D N 5.753 126.178 120.400 0.041 0.000 2.347 164 D HA 0.234 4.873 4.640 -0.001 0.000 0.235 164 D C -0.069 176.241 176.300 0.017 0.000 1.149 164 D CA -0.171 53.842 54.000 0.022 0.000 0.850 164 D CB 2.050 42.861 40.800 0.019 0.000 1.061 164 D HN 0.422 nan 8.370 nan 0.000 0.487 165 M N 2.390 121.996 119.600 0.009 0.000 2.135 165 M HA 0.024 4.504 4.480 -0.001 0.000 0.345 165 M C 0.212 176.516 176.300 0.006 0.000 1.340 165 M CA -0.163 55.138 55.300 0.003 0.000 1.162 165 M CB 0.367 32.966 32.600 -0.002 0.000 1.570 165 M HN 0.198 nan 8.290 nan 0.000 0.454 166 E N 5.173 125.378 120.200 0.009 0.000 2.127 166 E HA 0.201 4.551 4.350 -0.001 0.000 0.262 166 E C -1.248 175.361 176.600 0.014 0.000 1.144 166 E CA -0.382 56.026 56.400 0.013 0.000 1.144 166 E CB 0.405 30.116 29.700 0.018 0.000 1.297 166 E HN 0.542 nan 8.360 nan 0.000 0.469 167 V N 5.735 125.657 119.914 0.012 0.000 2.370 167 V HA 0.026 4.146 4.120 -0.001 0.000 0.257 167 V C 0.904 177.008 176.094 0.017 0.000 1.064 167 V CA 0.004 62.313 62.300 0.015 0.000 0.975 167 V CB 0.442 32.274 31.823 0.015 0.000 1.067 167 V HN 0.643 nan 8.190 nan 0.000 0.485 168 L N 5.281 126.516 121.223 0.019 0.000 2.912 168 L HA 0.222 4.562 4.340 -0.001 0.000 0.246 168 L C 1.311 178.192 176.870 0.019 0.000 1.371 168 L CA 0.304 55.155 54.840 0.019 0.000 1.196 168 L CB -0.604 41.468 42.059 0.021 0.000 1.596 168 L HN 0.513 nan 8.230 nan 0.000 0.429 169 R N 2.328 122.838 120.500 0.018 0.000 2.891 169 R HA 0.139 4.479 4.340 -0.001 0.000 0.248 169 R C -0.614 175.695 176.300 0.016 0.000 1.439 169 R CA -0.224 55.887 56.100 0.018 0.000 1.288 169 R CB -0.239 30.073 30.300 0.020 0.000 1.212 169 R HN 0.457 nan 8.270 nan 0.000 0.605 170 N N 1.367 120.076 118.700 0.015 0.000 4.102 170 N HA -0.177 4.563 4.740 -0.001 0.000 0.315 170 N C -0.121 175.397 175.510 0.012 0.000 2.203 170 N CA 1.460 54.518 53.050 0.013 0.000 2.949 170 N CB -0.249 38.245 38.487 0.012 0.000 0.308 170 N HN 0.825 nan 8.380 nan 0.000 0.727 171 G N -0.305 108.502 108.800 0.011 0.000 2.309 171 G HA2 0.170 4.130 3.960 -0.001 0.000 0.183 171 G HA3 0.170 4.130 3.960 -0.001 0.000 0.183 171 G C 0.476 175.383 174.900 0.010 0.000 1.063 171 G CA 0.298 45.404 45.100 0.010 0.000 0.768 171 G HN 1.679 nan 8.290 nan 0.000 0.490 172 V N -0.561 119.360 119.914 0.011 0.000 0.691 172 V HA -0.319 3.801 4.120 -0.001 0.000 0.092 172 V C 1.401 177.503 176.094 0.013 0.000 0.772 172 V CA 2.972 65.279 62.300 0.012 0.000 3.097 172 V CB -0.336 31.494 31.823 0.010 0.000 0.183 172 V HN 1.748 nan 8.190 nan 0.000 0.070 173 K N 1.850 122.257 120.400 0.012 0.000 2.245 173 K HA 0.332 4.652 4.320 -0.001 0.000 0.281 173 K C -0.738 175.869 176.600 0.012 0.000 1.079 173 K CA 0.116 56.411 56.287 0.013 0.000 1.000 173 K CB 0.237 32.744 32.500 0.013 0.000 1.038 173 K HN 0.585 nan 8.250 nan 0.000 0.430 174 V N 4.159 124.080 119.914 0.013 0.000 2.333 174 V HA 0.204 4.324 4.120 -0.001 0.000 0.274 174 V C -0.234 175.867 176.094 0.011 0.000 1.028 174 V CA -0.880 61.427 62.300 0.011 0.000 0.851 174 V CB 1.346 33.176 31.823 0.012 0.000 1.000 174 V HN 0.504 nan 8.190 nan 0.000 0.456 175 V N 5.998 125.918 119.914 0.009 0.000 2.531 175 V HA 0.568 4.687 4.120 -0.001 0.000 0.301 175 V C -0.131 175.966 176.094 0.006 0.000 1.034 175 V CA -0.746 61.559 62.300 0.009 0.000 0.865 175 V CB 2.135 33.964 31.823 0.009 0.000 0.995 175 V HN 0.844 nan 8.190 nan 0.000 0.424 176 R N 2.526 123.029 120.500 0.005 0.000 2.439 176 R HA 0.564 4.904 4.340 -0.001 0.000 0.310 176 R C -0.302 175.998 176.300 -0.000 0.000 0.955 176 R CA -0.139 55.962 56.100 0.002 0.000 0.853 176 R CB 1.795 32.096 30.300 0.002 0.000 1.171 176 R HN 0.753 nan 8.270 nan 0.000 0.449 177 S N 3.801 119.498 115.700 -0.006 0.000 2.601 177 S HA 0.585 5.055 4.470 -0.001 0.000 0.271 177 S C -0.555 174.035 174.600 -0.017 0.000 1.305 177 S CA -0.536 57.657 58.200 -0.012 0.000 1.022 177 S CB 0.402 63.589 63.200 -0.022 0.000 0.940 177 S HN 0.457 nan 8.310 nan 0.000 0.525 178 L N 1.074 122.285 121.223 -0.019 0.000 2.600 178 L HA 0.732 5.072 4.340 -0.001 0.000 0.257 178 L C -1.353 175.499 176.870 -0.031 0.000 1.048 178 L CA -0.959 53.871 54.840 -0.018 0.000 0.869 178 L CB 1.881 43.943 42.059 0.005 0.000 1.482 178 L HN 0.447 nan 8.230 nan 0.000 0.408 179 K N 1.301 121.687 120.400 -0.023 0.000 2.626 179 K HA 0.494 4.814 4.320 -0.001 0.000 0.223 179 K C -2.650 174.055 176.600 0.175 0.000 0.992 179 K CA -1.491 54.786 56.287 -0.017 0.000 1.024 179 K CB 1.716 34.057 32.500 -0.265 0.000 1.225 179 K HN 0.416 nan 8.250 nan 0.000 0.498 180 P HA 0.013 nan 4.420 nan 0.000 0.268 180 P C -0.222 177.206 177.300 0.214 0.000 1.205 180 P CA 0.006 63.212 63.100 0.177 0.000 0.771 180 P CB 0.783 32.549 31.700 0.109 0.000 0.858 181 D N 0.737 121.226 120.400 0.149 0.000 2.388 181 D HA 0.170 4.810 4.640 -0.001 0.000 0.208 181 D C -0.045 176.366 176.300 0.184 0.000 1.035 181 D CA 0.819 54.914 54.000 0.158 0.000 0.875 181 D CB 0.325 41.208 40.800 0.138 0.000 0.984 181 D HN 0.260 nan 8.370 nan 0.000 0.508 182 F N 0.249 120.180 119.950 -0.032 0.000 2.693 182 F HA 0.324 4.851 4.527 -0.001 0.000 0.309 182 F C -1.596 174.148 175.800 -0.094 0.000 1.129 182 F CA -0.900 57.062 58.000 -0.062 0.000 0.948 182 F CB 1.574 40.532 39.000 -0.069 0.000 1.315 182 F HN -0.397 nan 8.300 nan 0.000 0.447 183 V N 3.593 123.296 119.914 -0.351 0.000 2.876 183 V HA 0.670 4.790 4.120 -0.001 0.000 0.312 183 V C -1.576 174.443 176.094 -0.125 0.000 1.085 183 V CA -0.881 61.304 62.300 -0.193 0.000 0.945 183 V CB 1.815 33.497 31.823 -0.234 0.000 1.017 183 V HN 0.648 nan 8.190 nan 0.000 0.428 184 L N 4.887 126.042 121.223 -0.113 0.000 2.377 184 L HA 0.643 4.983 4.340 -0.001 0.000 0.270 184 L C -0.795 175.947 176.870 -0.213 0.000 0.991 184 L CA -0.045 54.717 54.840 -0.130 0.000 0.851 184 L CB 1.067 42.991 42.059 -0.224 0.000 1.218 184 L HN 0.613 nan 8.230 nan 0.000 0.420 185 I N 5.769 126.248 120.570 -0.153 0.000 2.287 185 I HA 0.386 4.556 4.170 -0.001 0.000 0.290 185 I C 0.803 176.869 176.117 -0.086 0.000 1.069 185 I CA -0.337 60.881 61.300 -0.137 0.000 1.237 185 I CB 0.597 38.580 38.000 -0.028 0.000 1.418 185 I HN 0.576 nan 8.210 nan 0.000 0.481 186 R N 3.827 124.270 120.500 -0.096 0.000 2.397 186 R HA 0.212 4.552 4.340 -0.001 0.000 0.241 186 R C 0.326 176.675 176.300 0.082 0.000 0.914 186 R CA 0.066 56.167 56.100 0.002 0.000 1.071 186 R CB 0.498 30.817 30.300 0.032 0.000 1.116 186 R HN 0.621 nan 8.270 nan 0.000 0.524 187 Q N -0.240 119.613 119.800 0.088 0.000 2.241 187 Q HA 0.169 4.509 4.340 -0.001 0.000 0.262 187 Q C -1.105 175.095 176.000 0.333 0.000 1.014 187 Q CA -0.699 55.224 55.803 0.201 0.000 0.885 187 Q CB 1.529 30.365 28.738 0.164 0.000 1.311 187 Q HN 0.085 nan 8.270 nan 0.000 0.461 188 H N 0.124 119.329 119.070 0.224 0.000 2.548 188 H HA 0.363 4.919 4.556 -0.001 0.000 0.331 188 H C 0.134 175.606 175.328 0.239 0.000 1.093 188 H CA 0.659 56.800 56.048 0.155 0.000 1.367 188 H CB 1.644 31.335 29.762 -0.119 0.000 1.455 188 H HN 0.754 nan 8.280 nan 0.000 0.519 189 A N 4.919 127.629 122.820 -0.183 0.000 1.903 189 A HA 0.024 4.344 4.320 -0.001 0.000 0.213 189 A C 0.136 177.725 177.584 0.008 0.000 1.185 189 A CA 0.575 52.460 52.037 -0.252 0.000 0.628 189 A CB 0.033 18.819 19.000 -0.358 0.000 0.830 189 A HN 0.496 nan 8.150 nan 0.000 0.446 190 F N -0.268 119.681 119.950 -0.002 0.000 2.508 190 F HA 0.674 5.201 4.527 -0.001 0.000 0.325 190 F C -0.204 175.928 175.800 0.554 0.000 1.090 190 F CA -1.478 56.615 58.000 0.155 0.000 0.945 190 F CB 1.980 41.005 39.000 0.041 0.000 1.156 190 F HN -0.087 nan 8.300 nan 0.000 0.463 191 S N 6.095 121.592 115.700 -0.339 0.000 2.626 191 S HA 0.417 4.887 4.470 -0.001 0.000 0.275 191 S C -0.759 173.478 174.600 -0.605 0.000 1.175 191 S CA -0.720 57.353 58.200 -0.211 0.000 0.982 191 S CB 0.685 63.953 63.200 0.115 0.000 1.093 191 S HN 0.630 nan 8.310 nan 0.000 0.472 192 M N 4.348 123.601 119.600 -0.580 0.000 3.254 192 M HA 0.435 4.915 4.480 -0.001 0.000 0.257 192 M C 0.153 176.299 176.300 -0.256 0.000 1.490 192 M CA 0.129 55.171 55.300 -0.430 0.000 1.620 192 M CB -0.845 31.559 32.600 -0.326 0.000 1.157 192 M HN 0.670 nan 8.290 nan 0.000 0.541 193 A N 1.448 124.142 122.820 -0.210 0.000 2.566 193 A HA 0.637 4.957 4.320 -0.001 0.000 0.290 193 A C -0.887 176.634 177.584 -0.104 0.000 1.071 193 A CA -1.055 50.903 52.037 -0.131 0.000 0.658 193 A CB 1.281 20.216 19.000 -0.108 0.000 1.285 193 A HN 0.674 nan 8.150 nan 0.000 0.427 194 R N 1.495 121.954 120.500 -0.067 0.000 2.570 194 R HA 0.272 4.611 4.340 -0.001 0.000 0.277 194 R C -0.387 175.888 176.300 -0.041 0.000 1.039 194 R CA 0.322 56.394 56.100 -0.046 0.000 1.065 194 R CB -0.024 30.261 30.300 -0.026 0.000 0.964 194 R HN 0.665 nan 8.270 nan 0.000 0.428 195 N N 0.914 119.587 118.700 -0.045 0.000 2.758 195 N HA -0.142 4.598 4.740 -0.001 0.000 0.248 195 N C 0.138 175.548 175.510 -0.166 0.000 1.076 195 N CA 1.258 54.288 53.050 -0.033 0.000 0.696 195 N CB -1.106 37.419 38.487 0.063 0.000 0.979 195 N HN 0.978 nan 8.380 nan 0.000 0.550 196 G N -0.864 107.764 108.800 -0.286 0.000 3.695 196 G HA2 0.060 4.019 3.960 -0.001 0.000 0.277 196 G HA3 0.060 4.019 3.960 -0.001 0.000 0.277 196 G C -0.355 174.251 174.900 -0.489 0.000 1.001 196 G CA -0.027 44.832 45.100 -0.402 0.000 0.837 196 G HN 0.283 nan 8.290 nan 0.000 0.492 197 D N 0.464 120.555 120.400 -0.515 0.000 2.460 197 D HA 0.289 4.929 4.640 -0.001 0.000 0.232 197 D C -0.678 175.411 176.300 -0.352 0.000 1.079 197 D CA -0.555 53.325 54.000 -0.200 0.000 0.864 197 D CB 0.933 41.766 40.800 0.054 0.000 1.048 197 D HN 0.119 nan 8.370 nan 0.000 0.523 198 Y N 2.250 122.490 120.300 -0.101 0.000 2.696 198 Y HA 0.267 4.817 4.550 -0.001 0.000 0.260 198 Y C 1.993 177.710 175.900 -0.305 0.000 1.165 198 Y CA -0.524 57.409 58.100 -0.278 0.000 1.189 198 Y CB 0.091 38.149 38.460 -0.670 0.000 1.180 198 Y HN 0.332 nan 8.280 nan 0.000 0.538 199 R N 0.562 120.991 120.500 -0.118 0.000 2.096 199 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 199 R C 2.090 178.371 176.300 -0.032 0.000 1.127 199 R CA 1.724 57.737 56.100 -0.145 0.000 0.968 199 R CB 0.082 30.194 30.300 -0.313 0.000 0.861 199 R HN 0.387 nan 8.270 nan 0.000 0.440 200 S N -0.016 115.671 115.700 -0.021 0.000 2.447 200 S HA -0.082 4.387 4.470 -0.001 0.000 0.233 200 S C 1.902 176.518 174.600 0.027 0.000 1.006 200 S CA 0.691 58.894 58.200 0.005 0.000 0.957 200 S CB -0.213 62.983 63.200 -0.005 0.000 0.773 200 S HN 0.274 nan 8.310 nan 0.000 0.507 201 L N 0.881 122.136 121.223 0.053 0.000 2.095 201 L HA 0.014 4.353 4.340 -0.001 0.000 0.204 201 L C 2.609 179.543 176.870 0.107 0.000 1.080 201 L CA 0.603 55.502 54.840 0.098 0.000 0.759 201 L CB -0.599 41.573 42.059 0.187 0.000 0.914 201 L HN 0.209 nan 8.230 nan 0.000 0.439 202 V N 0.415 120.386 119.914 0.095 0.000 2.255 202 V HA -0.317 3.803 4.120 -0.001 0.000 0.247 202 V C 2.350 178.491 176.094 0.080 0.000 1.051 202 V CA 1.974 64.341 62.300 0.112 0.000 1.018 202 V CB -0.420 31.472 31.823 0.116 0.000 0.641 202 V HN 0.305 nan 8.190 nan 0.000 0.445 203 I N 0.934 121.554 120.570 0.084 0.000 2.194 203 I HA -0.235 3.934 4.170 -0.001 0.000 0.246 203 I C 2.612 178.756 176.117 0.046 0.000 1.093 203 I CA 1.859 63.185 61.300 0.044 0.000 1.355 203 I CB -1.010 37.017 38.000 0.045 0.000 1.046 203 I HN 0.435 nan 8.210 nan 0.000 0.413 204 G N 1.001 109.814 108.800 0.022 0.000 2.418 204 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 204 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 204 G C 1.704 176.611 174.900 0.012 0.000 1.158 204 G CA 0.536 45.633 45.100 -0.004 0.000 0.771 204 G HN 0.285 nan 8.290 nan 0.000 0.545 205 L N -0.261 120.960 121.223 -0.003 0.000 2.093 205 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 205 L C 2.924 179.740 176.870 -0.090 0.000 1.085 205 L CA 1.336 56.133 54.840 -0.071 0.000 0.755 205 L CB -0.323 41.709 42.059 -0.046 0.000 0.904 205 L HN 0.251 nan 8.230 nan 0.000 0.435 206 Q N -0.513 119.267 119.800 -0.033 0.000 2.079 206 Q HA -0.245 4.094 4.340 -0.001 0.000 0.200 206 Q C 2.096 178.077 176.000 -0.032 0.000 0.974 206 Q CA 1.708 57.482 55.803 -0.048 0.000 0.840 206 Q CB -0.433 28.280 28.738 -0.042 0.000 0.898 206 Q HN 0.452 nan 8.270 nan 0.000 0.430 207 Y N -0.269 119.965 120.300 -0.111 0.000 2.274 207 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 207 Y C 1.924 177.757 175.900 -0.112 0.000 1.145 207 Y CA 1.556 59.599 58.100 -0.095 0.000 1.203 207 Y CB -0.274 38.139 38.460 -0.078 0.000 0.984 207 Y HN 0.236 nan 8.280 nan 0.000 0.533 208 A N -0.864 121.967 122.820 0.018 0.000 2.123 208 A HA 0.258 4.578 4.320 -0.001 0.000 0.214 208 A C 1.916 179.337 177.584 -0.271 0.000 1.152 208 A CA 0.939 52.865 52.037 -0.185 0.000 0.728 208 A CB -1.133 17.564 19.000 -0.505 0.000 0.814 208 A HN 0.813 nan 8.150 nan 0.000 0.464 209 G N -0.792 107.888 108.800 -0.201 0.000 2.147 209 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.244 209 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.244 209 G C 0.035 174.813 174.900 -0.203 0.000 1.005 209 G CA 0.237 45.234 45.100 -0.172 0.000 0.713 209 G HN 0.506 nan 8.290 nan 0.000 0.515 210 I N 1.561 121.962 120.570 -0.282 0.000 2.471 210 I HA 0.273 4.442 4.170 -0.001 0.000 0.286 210 I C -1.566 174.376 176.117 -0.291 0.000 1.079 210 I CA -2.063 59.066 61.300 -0.284 0.000 1.398 210 I CB 0.823 38.620 38.000 -0.338 0.000 1.403 210 I HN -0.110 nan 8.210 nan 0.000 0.530 211 P HA 0.090 nan 4.420 nan 0.000 0.269 211 P C -0.578 176.117 177.300 -1.008 0.000 1.209 211 P CA -0.026 62.789 63.100 -0.476 0.000 0.776 211 P CB 0.834 32.385 31.700 -0.250 0.000 0.876 212 S N 1.764 116.982 115.700 -0.803 0.000 2.607 212 S HA 0.718 5.188 4.470 -0.001 0.000 0.273 212 S C -1.625 172.806 174.600 -0.281 0.000 1.148 212 S CA -0.677 57.103 58.200 -0.701 0.000 0.833 212 S CB 0.703 63.705 63.200 -0.331 0.000 1.130 212 S HN 0.239 nan 8.310 nan 0.000 0.470 213 I N 3.505 124.022 120.570 -0.087 0.000 2.497 213 I HA 0.336 4.506 4.170 -0.001 0.000 0.284 213 I C -0.614 175.502 176.117 -0.000 0.000 1.060 213 I CA -0.799 60.541 61.300 0.067 0.000 1.071 213 I CB 1.977 40.105 38.000 0.214 0.000 1.216 213 I HN 0.569 nan 8.210 nan 0.000 0.442 214 N N 2.928 121.621 118.700 -0.011 0.000 2.294 214 N HA 0.168 4.907 4.740 -0.001 0.000 0.248 214 N C 0.152 175.669 175.510 0.012 0.000 1.300 214 N CA -0.188 52.871 53.050 0.014 0.000 0.925 214 N CB 0.639 39.126 38.487 -0.000 0.000 1.188 214 N HN 0.628 nan 8.380 nan 0.000 0.512 215 S N -0.356 115.375 115.700 0.051 0.000 2.563 215 S HA 0.011 4.480 4.470 -0.001 0.000 0.284 215 S C 1.641 176.277 174.600 0.060 0.000 1.331 215 S CA -0.365 57.865 58.200 0.051 0.000 1.047 215 S CB 0.039 63.309 63.200 0.118 0.000 0.859 215 S HN 0.439 nan 8.310 nan 0.000 0.514 216 L N 0.983 122.223 121.223 0.029 0.000 2.131 216 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 216 L C 2.663 179.593 176.870 0.100 0.000 1.092 216 L CA 1.841 56.707 54.840 0.045 0.000 0.759 216 L CB -0.858 41.202 42.059 0.001 0.000 0.903 216 L HN 0.905 nan 8.230 nan 0.000 0.435 217 H N 0.305 119.391 119.070 0.027 0.000 2.321 217 H HA -0.174 4.381 4.556 -0.000 0.000 0.300 217 H C 2.476 177.864 175.328 0.101 0.000 1.087 217 H CA 1.874 57.946 56.048 0.039 0.000 1.319 217 H CB -0.004 29.785 29.762 0.046 0.000 1.379 217 H HN 0.367 nan 8.280 nan 0.000 0.501 218 S N -0.750 115.031 115.700 0.136 0.000 2.368 218 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 218 S C 2.344 177.069 174.600 0.209 0.000 1.029 218 S CA 1.221 59.554 58.200 0.221 0.000 0.988 218 S CB -0.900 62.520 63.200 0.367 0.000 0.838 218 S HN 0.217 nan 8.310 nan 0.000 0.462 219 V N 0.864 120.852 119.914 0.124 0.000 2.392 219 V HA -0.166 3.954 4.120 -0.001 0.000 0.249 219 V C 2.282 178.437 176.094 0.102 0.000 1.059 219 V CA 2.147 64.504 62.300 0.096 0.000 1.051 219 V CB -1.046 30.820 31.823 0.071 0.000 0.658 219 V HN 0.658 nan 8.190 nan 0.000 0.455 220 Y N 1.165 121.416 120.300 -0.082 0.000 2.220 220 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 220 Y C 2.357 178.122 175.900 -0.225 0.000 1.129 220 Y CA 1.698 59.705 58.100 -0.154 0.000 1.161 220 Y CB -0.206 38.150 38.460 -0.173 0.000 0.997 220 Y HN 0.263 nan 8.280 nan 0.000 0.522 221 N N -0.619 117.982 118.700 -0.166 0.000 2.515 221 N HA -0.112 4.628 4.740 -0.001 0.000 0.185 221 N C 0.686 176.082 175.510 -0.190 0.000 1.109 221 N CA 0.541 53.334 53.050 -0.428 0.000 0.903 221 N CB -0.195 37.516 38.487 -1.293 0.000 0.969 221 N HN 0.318 nan 8.380 nan 0.000 0.450 222 F N 0.220 120.119 119.950 -0.085 0.000 2.797 222 F HA 0.093 4.620 4.527 -0.001 0.000 0.302 222 F C 1.831 177.760 175.800 0.214 0.000 1.130 222 F CA -0.064 58.045 58.000 0.181 0.000 1.387 222 F CB 0.023 39.153 39.000 0.216 0.000 1.107 222 F HN 0.039 nan 8.300 nan 0.000 0.577 223 C N -0.185 119.164 119.300 0.082 0.000 2.491 223 C HA -0.030 4.429 4.460 -0.001 0.000 0.277 223 C C 0.319 175.093 174.990 -0.360 0.000 1.455 223 C CA 0.488 59.471 59.018 -0.058 0.000 1.758 223 C CB -1.103 26.410 27.740 -0.378 0.000 1.745 223 C HN 0.171 nan 8.230 nan 0.000 0.558 224 D N -0.103 120.247 120.400 -0.083 0.000 2.473 224 D HA 0.126 4.765 4.640 -0.001 0.000 0.253 224 D C 0.450 176.942 176.300 0.319 0.000 1.233 224 D CA -0.265 53.766 54.000 0.051 0.000 0.908 224 D CB 0.926 41.726 40.800 0.001 0.000 1.170 224 D HN 0.224 nan 8.370 nan 0.000 0.558 225 K N 1.377 122.129 120.400 0.587 0.000 2.044 225 K HA -0.149 4.171 4.320 -0.001 0.000 0.210 225 K C -0.948 175.795 176.600 0.238 0.000 1.049 225 K CA 1.328 57.871 56.287 0.426 0.000 0.927 225 K CB -0.637 32.107 32.500 0.407 0.000 0.713 225 K HN 0.274 nan 8.250 nan 0.000 0.443 226 P HA -0.172 nan 4.420 nan 0.000 0.223 226 P C 0.798 178.069 177.300 -0.049 0.000 1.151 226 P CA 0.774 63.835 63.100 -0.066 0.000 0.787 226 P CB -0.140 31.321 31.700 -0.398 0.000 0.788 227 W N 0.125 121.316 121.300 -0.182 0.000 2.418 227 W HA -0.104 4.555 4.660 -0.000 0.000 0.292 227 W C 1.266 177.798 176.519 0.020 0.000 1.213 227 W CA 0.770 58.044 57.345 -0.118 0.000 1.283 227 W CB -0.265 29.127 29.460 -0.114 0.000 1.119 227 W HN -0.259 nan 8.180 nan 0.000 0.542 228 V N 0.838 120.801 119.914 0.082 0.000 2.379 228 V HA -0.303 3.816 4.120 -0.001 0.000 0.245 228 V C 1.994 178.010 176.094 -0.130 0.000 1.044 228 V CA 1.956 64.189 62.300 -0.112 0.000 1.036 228 V CB -1.315 30.347 31.823 -0.269 0.000 0.664 228 V HN 0.101 nan 8.190 nan 0.000 0.453 229 F N 1.431 121.301 119.950 -0.133 0.000 2.216 229 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 229 F C 2.307 178.011 175.800 -0.160 0.000 1.085 229 F CA 1.178 59.113 58.000 -0.109 0.000 1.326 229 F CB -0.327 38.637 39.000 -0.059 0.000 1.027 229 F HN 0.085 nan 8.300 nan 0.000 0.497 230 A N -0.221 122.561 122.820 -0.063 0.000 1.978 230 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 230 A C 2.116 179.513 177.584 -0.312 0.000 1.170 230 A CA 1.630 53.555 52.037 -0.188 0.000 0.636 230 A CB -0.556 18.276 19.000 -0.280 0.000 0.810 230 A HN 0.470 nan 8.150 nan 0.000 0.448 231 Q N -0.662 118.892 119.800 -0.409 0.000 2.079 231 Q HA -0.049 4.291 4.340 -0.001 0.000 0.200 231 Q C 2.126 177.907 176.000 -0.366 0.000 0.974 231 Q CA 1.411 56.945 55.803 -0.449 0.000 0.840 231 Q CB -0.492 27.879 28.738 -0.612 0.000 0.898 231 Q HN 0.763 nan 8.270 nan 0.000 0.430 232 M N 0.070 119.452 119.600 -0.364 0.000 2.229 232 M HA -0.111 4.369 4.480 -0.001 0.000 0.264 232 M C 2.175 178.320 176.300 -0.259 0.000 1.063 232 M CA 0.841 55.962 55.300 -0.299 0.000 1.114 232 M CB -0.120 32.246 32.600 -0.391 0.000 1.387 232 M HN -0.022 nan 8.290 nan 0.000 0.420 233 V N 0.240 119.977 119.914 -0.295 0.000 2.358 233 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 233 V C 2.375 178.409 176.094 -0.101 0.000 1.047 233 V CA 1.890 64.120 62.300 -0.118 0.000 1.035 233 V CB -0.845 30.949 31.823 -0.048 0.000 0.658 233 V HN 0.496 nan 8.190 nan 0.000 0.452 234 R N 0.093 120.485 120.500 -0.180 0.000 2.081 234 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 234 R C 2.236 178.405 176.300 -0.218 0.000 1.131 234 R CA 1.639 57.630 56.100 -0.182 0.000 0.960 234 R CB -0.293 29.885 30.300 -0.204 0.000 0.856 234 R HN 0.460 nan 8.270 nan 0.000 0.436 235 L N -0.388 120.645 121.223 -0.316 0.000 2.093 235 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 235 L C 2.808 179.406 176.870 -0.454 0.000 1.085 235 L CA 1.503 56.059 54.840 -0.472 0.000 0.755 235 L CB -0.764 40.833 42.059 -0.770 0.000 0.904 235 L HN 0.419 nan 8.230 nan 0.000 0.435 236 H N 0.645 119.479 119.070 -0.393 0.000 2.423 236 H HA -0.153 4.403 4.556 -0.000 0.000 0.297 236 H C 2.211 177.497 175.328 -0.070 0.000 1.075 236 H CA 1.300 57.296 56.048 -0.087 0.000 1.342 236 H CB 0.405 30.238 29.762 0.118 0.000 1.395 236 H HN 0.247 nan 8.280 nan 0.000 0.530 237 K N 0.897 121.171 120.400 -0.210 0.000 2.062 237 K HA -0.116 4.204 4.320 -0.001 0.000 0.205 237 K C 2.423 178.909 176.600 -0.189 0.000 1.051 237 K CA 1.059 57.202 56.287 -0.240 0.000 0.941 237 K CB 0.124 32.536 32.500 -0.147 0.000 0.719 237 K HN 0.177 nan 8.250 nan 0.000 0.440 238 K N 0.677 120.976 120.400 -0.168 0.000 2.001 238 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 238 K C 2.007 178.540 176.600 -0.113 0.000 1.048 238 K CA 1.152 57.359 56.287 -0.134 0.000 0.932 238 K CB -0.007 32.408 32.500 -0.141 0.000 0.715 238 K HN 0.073 nan 8.250 nan 0.000 0.437 239 L N -0.011 121.140 121.223 -0.120 0.000 2.095 239 L HA 0.136 4.475 4.340 -0.001 0.000 0.204 239 L C 1.009 177.880 176.870 0.002 0.000 1.080 239 L CA 0.527 55.341 54.840 -0.043 0.000 0.759 239 L CB -0.427 41.621 42.059 -0.020 0.000 0.914 239 L HN 0.571 nan 8.230 nan 0.000 0.439 240 G N -0.971 107.812 108.800 -0.029 0.000 2.663 240 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.686 240 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.686 240 G C 0.305 175.297 174.900 0.153 0.000 1.246 240 G CA -0.305 44.783 45.100 -0.020 0.000 0.795 240 G HN -0.009 nan 8.290 nan 0.000 0.627 241 T N 0.585 115.238 114.554 0.166 0.000 2.881 241 T HA -0.059 4.290 4.350 -0.001 0.000 0.270 241 T C 2.047 176.846 174.700 0.166 0.000 1.068 241 T CA 2.003 64.244 62.100 0.236 0.000 1.131 241 T CB -0.121 68.859 68.868 0.186 0.000 0.871 241 T HN 0.579 nan 8.240 nan 0.000 0.479 242 E N 1.268 121.548 120.200 0.134 0.000 2.150 242 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 242 E C 2.163 178.869 176.600 0.177 0.000 0.985 242 E CA 0.910 57.383 56.400 0.121 0.000 0.814 242 E CB -0.078 29.671 29.700 0.081 0.000 0.752 242 E HN 0.548 nan 8.360 nan 0.000 0.466 243 E N -1.049 119.283 120.200 0.222 0.000 2.251 243 E HA 0.078 4.428 4.350 -0.001 0.000 0.194 243 E C -0.015 176.902 176.600 0.528 0.000 0.964 243 E CA 0.056 56.639 56.400 0.306 0.000 0.868 243 E CB 0.365 30.199 29.700 0.223 0.000 0.828 243 E HN 0.077 nan 8.360 nan 0.000 0.481 244 F N 2.776 122.842 119.950 0.195 0.000 2.959 244 F HA 0.267 4.794 4.527 -0.000 0.000 0.379 244 F C -2.459 173.303 175.800 -0.064 0.000 1.215 244 F CA -2.423 55.599 58.000 0.037 0.000 1.190 244 F CB 1.812 40.840 39.000 0.047 0.000 1.574 244 F HN -0.257 nan 8.300 nan 0.000 0.575 245 P HA 0.070 nan 4.420 nan 0.000 0.237 245 P C -0.427 176.544 177.300 -0.547 0.000 1.788 245 P CA -0.036 62.876 63.100 -0.313 0.000 1.061 245 P CB 0.483 32.035 31.700 -0.246 0.000 1.967 246 L N 3.777 124.604 121.223 -0.660 0.000 2.361 246 L HA 0.223 4.562 4.340 -0.001 0.000 0.278 246 L C 0.488 177.155 176.870 -0.340 0.000 1.113 246 L CA -0.695 53.777 54.840 -0.613 0.000 0.849 246 L CB 0.026 41.703 42.059 -0.636 0.000 1.155 246 L HN 0.165 nan 8.230 nan 0.000 0.452 247 I N 4.418 124.922 120.570 -0.110 0.000 2.993 247 I HA -0.156 4.014 4.170 -0.001 0.000 0.301 247 I C 0.477 176.629 176.117 0.058 0.000 1.229 247 I CA 0.274 61.585 61.300 0.019 0.000 1.435 247 I CB 0.403 38.422 38.000 0.031 0.000 1.328 247 I HN 0.816 nan 8.210 nan 0.000 0.584 248 N N 7.228 125.949 118.700 0.035 0.000 2.807 248 N HA 0.082 4.821 4.740 -0.001 0.000 0.259 248 N C -0.569 174.962 175.510 0.035 0.000 1.149 248 N CA -0.088 52.996 53.050 0.057 0.000 1.042 248 N CB 0.230 38.743 38.487 0.044 0.000 1.367 248 N HN 0.595 nan 8.380 nan 0.000 0.516 249 Q N 1.129 120.960 119.800 0.053 0.000 2.260 249 Q HA 0.342 4.682 4.340 -0.001 0.000 0.238 249 Q C -0.775 175.199 176.000 -0.043 0.000 0.948 249 Q CA -0.218 55.540 55.803 -0.076 0.000 0.895 249 Q CB 0.822 29.324 28.738 -0.393 0.000 1.218 249 Q HN 0.376 nan 8.270 nan 0.000 0.470 250 T N 2.913 117.428 114.554 -0.064 0.000 2.824 250 T HA 0.389 4.739 4.350 -0.001 0.000 0.282 250 T C -1.400 173.218 174.700 -0.137 0.000 0.993 250 T CA -0.393 61.631 62.100 -0.126 0.000 0.967 250 T CB 0.467 69.217 68.868 -0.196 0.000 0.960 250 T HN 0.427 nan 8.240 nan 0.000 0.441 251 F N 3.763 123.523 119.950 -0.318 0.000 2.420 251 F HA 0.622 5.149 4.527 -0.000 0.000 0.342 251 F C -1.519 174.093 175.800 -0.314 0.000 1.113 251 F CA -1.324 56.548 58.000 -0.213 0.000 1.059 251 F CB 0.692 39.616 39.000 -0.126 0.000 1.128 251 F HN 0.515 nan 8.300 nan 0.000 0.475 252 Y N 7.625 127.454 120.300 -0.785 0.000 2.326 252 Y HA 0.320 4.870 4.550 -0.000 0.000 0.331 252 Y C -1.705 173.688 175.900 -0.844 0.000 0.962 252 Y CA -2.103 55.656 58.100 -0.569 0.000 1.167 252 Y CB 1.209 39.531 38.460 -0.230 0.000 1.148 252 Y HN 0.449 nan 8.280 nan 0.000 0.463 253 P HA -0.162 nan 4.420 nan 0.000 0.219 253 P C -0.613 176.672 177.300 -0.024 0.000 1.146 253 P CA 1.465 64.435 63.100 -0.217 0.000 0.808 253 P CB 0.451 32.169 31.700 0.031 0.000 0.779 254 N N -2.937 115.742 118.700 -0.035 0.000 3.046 254 N HA -0.021 4.718 4.740 -0.001 0.000 0.243 254 N C 1.028 176.496 175.510 -0.070 0.000 1.452 254 N CA -0.795 52.247 53.050 -0.014 0.000 0.882 254 N CB -0.507 37.956 38.487 -0.041 0.000 1.425 254 N HN -0.122 nan 8.380 nan 0.000 0.517 255 H N -0.303 118.716 119.070 -0.085 0.000 2.492 255 H HA -0.061 4.495 4.556 -0.001 0.000 0.296 255 H C 0.553 175.818 175.328 -0.106 0.000 1.095 255 H CA 1.493 57.455 56.048 -0.143 0.000 1.281 255 H CB -0.059 29.617 29.762 -0.145 0.000 1.374 255 H HN 0.621 nan 8.280 nan 0.000 0.545 256 K N 0.798 120.857 120.400 -0.569 0.000 2.000 256 K HA -0.151 4.169 4.320 -0.001 0.000 0.218 256 K C 2.249 178.785 176.600 -0.107 0.000 1.053 256 K CA 2.014 58.104 56.287 -0.328 0.000 0.946 256 K CB 0.033 32.357 32.500 -0.293 0.000 0.723 256 K HN 0.351 nan 8.250 nan 0.000 0.446 257 E N 0.320 120.503 120.200 -0.029 0.000 2.478 257 E HA -0.111 4.239 4.350 -0.001 0.000 0.198 257 E C 0.609 177.273 176.600 0.106 0.000 1.046 257 E CA 0.355 56.807 56.400 0.087 0.000 0.870 257 E CB -0.034 29.770 29.700 0.174 0.000 0.818 257 E HN 0.357 nan 8.360 nan 0.000 0.527 258 M N 1.795 121.335 119.600 -0.099 0.000 3.593 258 M HA 0.041 4.521 4.480 -0.001 0.000 0.204 258 M C 0.640 176.973 176.300 0.055 0.000 1.569 258 M CA -0.043 55.059 55.300 -0.331 0.000 1.694 258 M CB -0.260 32.001 32.600 -0.565 0.000 1.149 258 M HN 0.036 nan 8.290 nan 0.000 0.552 259 L N -0.402 120.913 121.223 0.154 0.000 2.145 259 L HA 0.161 4.501 4.340 -0.001 0.000 0.201 259 L C 1.052 178.062 176.870 0.233 0.000 1.075 259 L CA 0.119 55.070 54.840 0.184 0.000 0.773 259 L CB -0.282 41.833 42.059 0.094 0.000 0.936 259 L HN 0.579 nan 8.230 nan 0.000 0.451 260 S N -2.196 113.525 115.700 0.034 0.000 2.625 260 S HA 0.555 5.024 4.470 -0.001 0.000 0.271 260 S C -0.765 173.507 174.600 -0.548 0.000 1.161 260 S CA -0.709 57.288 58.200 -0.339 0.000 0.820 260 S CB 2.110 65.239 63.200 -0.119 0.000 1.137 260 S HN -0.030 nan 8.310 nan 0.000 0.470 261 S N -0.156 115.107 115.700 -0.729 0.000 2.532 261 S HA 0.596 5.066 4.470 -0.001 0.000 0.301 261 S C 0.779 175.080 174.600 -0.498 0.000 1.083 261 S CA 0.008 57.803 58.200 -0.676 0.000 1.025 261 S CB 1.292 63.856 63.200 -1.060 0.000 1.056 261 S HN 1.167 nan 8.310 nan 0.000 0.494 262 T N 0.010 114.373 114.554 -0.318 0.000 3.129 262 T HA 0.250 4.599 4.350 -0.001 0.000 0.251 262 T C 0.462 175.038 174.700 -0.207 0.000 1.117 262 T CA 0.336 62.321 62.100 -0.191 0.000 1.034 262 T CB -0.710 68.100 68.868 -0.098 0.000 0.968 262 T HN 0.781 nan 8.240 nan 0.000 0.526 263 T N -0.527 113.791 114.554 -0.393 0.000 3.041 263 T HA 0.635 4.984 4.350 -0.001 0.000 0.321 263 T C -1.727 172.707 174.700 -0.444 0.000 1.184 263 T CA -0.894 61.050 62.100 -0.259 0.000 1.050 263 T CB 1.406 70.195 68.868 -0.131 0.000 1.159 263 T HN 0.161 nan 8.240 nan 0.000 0.469 264 Y N 0.892 121.189 120.300 -0.006 0.000 2.477 264 Y HA 0.625 5.175 4.550 -0.000 0.000 0.347 264 Y C -2.282 173.641 175.900 0.039 0.000 0.981 264 Y CA -2.116 55.986 58.100 0.004 0.000 1.033 264 Y CB 1.409 39.858 38.460 -0.018 0.000 1.245 264 Y HN 0.569 nan 8.280 nan 0.000 0.455 265 P HA 0.317 nan 4.420 nan 0.000 0.272 265 P C -1.256 176.134 177.300 0.150 0.000 1.240 265 P CA -0.454 62.743 63.100 0.161 0.000 0.791 265 P CB 1.001 32.641 31.700 -0.101 0.000 0.978 266 V N 0.567 120.551 119.914 0.117 0.000 3.007 266 V HA 0.457 4.576 4.120 -0.001 0.000 0.311 266 V C -1.208 174.958 176.094 0.120 0.000 1.120 266 V CA -0.864 61.478 62.300 0.070 0.000 0.980 266 V CB 2.559 34.337 31.823 -0.074 0.000 1.033 266 V HN 0.213 nan 8.190 nan 0.000 0.429 267 V N 6.020 126.009 119.914 0.125 0.000 2.357 267 V HA 0.455 4.575 4.120 -0.001 0.000 0.284 267 V C -0.230 175.920 176.094 0.093 0.000 1.018 267 V CA -0.603 61.767 62.300 0.116 0.000 0.841 267 V CB 1.540 33.448 31.823 0.142 0.000 0.991 267 V HN 0.617 nan 8.190 nan 0.000 0.437 268 V N 5.858 125.822 119.914 0.084 0.000 2.406 268 V HA 0.359 4.479 4.120 -0.001 0.000 0.272 268 V C 0.206 176.323 176.094 0.038 0.000 1.043 268 V CA -0.626 61.716 62.300 0.070 0.000 0.915 268 V CB 1.159 33.006 31.823 0.039 0.000 0.988 268 V HN 0.802 nan 8.190 nan 0.000 0.466 269 K N 5.664 126.094 120.400 0.049 0.000 2.367 269 K HA 0.545 4.865 4.320 -0.001 0.000 0.263 269 K C -0.610 176.022 176.600 0.052 0.000 1.000 269 K CA -0.410 55.900 56.287 0.037 0.000 0.891 269 K CB 1.693 34.218 32.500 0.042 0.000 1.117 269 K HN 0.577 nan 8.250 nan 0.000 0.443 270 M N 2.238 121.838 119.600 -0.000 0.000 2.185 270 M HA 0.120 4.600 4.480 -0.001 0.000 0.357 270 M C 1.092 177.367 176.300 -0.042 0.000 1.260 270 M CA 0.759 56.043 55.300 -0.027 0.000 1.124 270 M CB 1.061 33.615 32.600 -0.077 0.000 1.600 270 M HN 0.957 nan 8.290 nan 0.000 0.467 271 G N 1.807 110.568 108.800 -0.065 0.000 2.660 271 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.338 271 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.338 271 G C -0.306 174.646 174.900 0.086 0.000 1.336 271 G CA 0.342 45.314 45.100 -0.213 0.000 0.990 271 G HN 0.827 nan 8.290 nan 0.000 0.537 272 H N 1.236 120.216 119.070 -0.150 0.000 2.628 272 H HA 0.679 5.235 4.556 -0.001 0.000 0.250 272 H C 0.430 175.499 175.328 -0.432 0.000 1.442 272 H CA 0.586 56.574 56.048 -0.099 0.000 1.282 272 H CB -0.170 29.570 29.762 -0.038 0.000 1.487 272 H HN 0.811 nan 8.280 nan 0.000 0.544 273 A N 4.168 126.661 122.820 -0.544 0.000 2.354 273 A HA 0.700 5.019 4.320 -0.001 0.000 0.321 273 A C -0.920 176.163 177.584 -0.835 0.000 1.125 273 A CA -0.619 50.985 52.037 -0.722 0.000 0.799 273 A CB 1.329 20.136 19.000 -0.323 0.000 1.293 273 A HN 0.828 nan 8.150 nan 0.000 0.452 274 H N -0.983 117.972 119.070 -0.190 0.000 2.990 274 H HA 0.515 5.070 4.556 -0.001 0.000 0.336 274 H C -0.515 174.752 175.328 -0.102 0.000 1.306 274 H CA -0.551 55.393 56.048 -0.174 0.000 1.118 274 H CB 0.976 30.565 29.762 -0.288 0.000 1.856 274 H HN 0.894 nan 8.280 nan 0.000 0.538 275 S N -0.114 115.634 115.700 0.081 0.000 3.477 275 S HA -0.164 4.306 4.470 -0.001 0.000 0.426 275 S C 1.405 176.017 174.600 0.019 0.000 0.874 275 S CA 1.114 59.341 58.200 0.045 0.000 1.341 275 S CB -1.788 61.443 63.200 0.053 0.000 0.917 275 S HN 1.533 nan 8.310 nan 0.000 0.607 276 G N 0.689 109.497 108.800 0.013 0.000 2.249 276 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.269 276 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.269 276 G C 0.195 175.083 174.900 -0.019 0.000 0.979 276 G CA 1.093 46.196 45.100 0.004 0.000 0.644 276 G HN 0.676 nan 8.290 nan 0.000 0.546 277 M N -0.231 119.345 119.600 -0.041 0.000 2.255 277 M HA 0.429 4.908 4.480 -0.001 0.000 0.336 277 M C 1.686 177.928 176.300 -0.097 0.000 1.135 277 M CA 0.946 56.203 55.300 -0.073 0.000 1.145 277 M CB 0.970 33.513 32.600 -0.095 0.000 1.473 277 M HN 1.028 nan 8.290 nan 0.000 0.462 278 G N 1.789 110.535 108.800 -0.091 0.000 2.175 278 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.265 278 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.265 278 G C -0.117 174.749 174.900 -0.057 0.000 0.979 278 G CA 0.489 45.535 45.100 -0.090 0.000 0.663 278 G HN 0.538 nan 8.290 nan 0.000 0.533 279 K N -0.448 119.929 120.400 -0.039 0.000 2.130 279 K HA 0.776 5.096 4.320 -0.001 0.000 0.268 279 K C -0.197 176.396 176.600 -0.012 0.000 0.983 279 K CA -0.533 55.747 56.287 -0.012 0.000 0.893 279 K CB 2.234 34.736 32.500 0.004 0.000 1.066 279 K HN 0.210 nan 8.250 nan 0.000 0.450 280 V N 2.498 122.412 119.914 -0.001 0.000 2.817 280 V HA 0.291 4.411 4.120 -0.001 0.000 0.303 280 V C -1.048 175.051 176.094 0.007 0.000 1.151 280 V CA -1.024 61.271 62.300 -0.008 0.000 0.929 280 V CB 2.086 33.896 31.823 -0.023 0.000 1.030 280 V HN 0.643 nan 8.190 nan 0.000 0.427 281 K N 3.969 124.359 120.400 -0.017 0.000 2.211 281 K HA 0.746 5.065 4.320 -0.001 0.000 0.275 281 K C -1.264 175.320 176.600 -0.027 0.000 1.024 281 K CA -0.347 55.913 56.287 -0.046 0.000 0.887 281 K CB 1.638 34.035 32.500 -0.172 0.000 1.084 281 K HN 0.484 nan 8.250 nan 0.000 0.463 282 V N 4.087 124.029 119.914 0.045 0.000 2.483 282 V HA 0.156 4.276 4.120 -0.001 0.000 0.295 282 V C 0.314 176.482 176.094 0.123 0.000 1.035 282 V CA -0.556 61.809 62.300 0.108 0.000 0.896 282 V CB 1.652 33.626 31.823 0.252 0.000 0.986 282 V HN 0.914 nan 8.190 nan 0.000 0.447 283 D N 2.363 122.797 120.400 0.056 0.000 2.379 283 D HA 0.126 4.765 4.640 -0.001 0.000 0.208 283 D C 0.213 176.467 176.300 -0.076 0.000 1.065 283 D CA 0.504 54.516 54.000 0.020 0.000 0.848 283 D CB 0.803 41.579 40.800 -0.040 0.000 0.949 283 D HN 0.856 nan 8.370 nan 0.000 0.509 284 N N -1.390 117.204 118.700 -0.177 0.000 3.039 284 N HA 0.051 4.791 4.740 -0.001 0.000 0.257 284 N C 0.351 175.557 175.510 -0.508 0.000 1.497 284 N CA -0.617 52.139 53.050 -0.490 0.000 0.861 284 N CB 1.362 39.748 38.487 -0.169 0.000 1.479 284 N HN -0.391 nan 8.380 nan 0.000 0.547 285 Q N -0.388 119.081 119.800 -0.551 0.000 2.020 285 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 285 Q C 1.060 176.989 176.000 -0.118 0.000 0.982 285 Q CA 2.168 57.783 55.803 -0.312 0.000 0.838 285 Q CB -0.452 28.048 28.738 -0.397 0.000 0.899 285 Q HN 0.751 nan 8.270 nan 0.000 0.423 286 H N -0.226 118.821 119.070 -0.038 0.000 2.387 286 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 286 H C 1.388 176.724 175.328 0.014 0.000 1.099 286 H CA 1.547 57.592 56.048 -0.006 0.000 1.315 286 H CB -0.122 29.620 29.762 -0.033 0.000 1.380 286 H HN 0.388 nan 8.280 nan 0.000 0.513 287 D N -0.422 120.060 120.400 0.138 0.000 2.224 287 D HA -0.100 4.540 4.640 -0.001 0.000 0.205 287 D C 1.728 178.094 176.300 0.109 0.000 0.965 287 D CA 0.436 54.489 54.000 0.088 0.000 0.852 287 D CB -0.341 40.496 40.800 0.061 0.000 0.947 287 D HN 0.290 nan 8.370 nan 0.000 0.494 288 F N 1.436 121.397 119.950 0.018 0.000 2.113 288 F HA -0.125 4.402 4.527 -0.001 0.000 0.297 288 F C 2.126 177.920 175.800 -0.009 0.000 1.103 288 F CA 1.332 59.356 58.000 0.040 0.000 1.248 288 F CB -0.131 38.948 39.000 0.133 0.000 0.999 288 F HN -0.151 nan 8.300 nan 0.000 0.475 289 Q N 0.074 119.921 119.800 0.079 0.000 2.226 289 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 289 Q C 1.660 177.594 176.000 -0.110 0.000 0.975 289 Q CA 1.673 57.455 55.803 -0.034 0.000 0.866 289 Q CB -0.215 28.545 28.738 0.035 0.000 0.915 289 Q HN 0.444 nan 8.270 nan 0.000 0.440 290 D N 0.117 120.467 120.400 -0.082 0.000 2.120 290 D HA -0.080 4.560 4.640 -0.001 0.000 0.202 290 D C 1.740 177.952 176.300 -0.146 0.000 0.972 290 D CA 0.750 54.697 54.000 -0.089 0.000 0.837 290 D CB 0.069 40.840 40.800 -0.048 0.000 0.989 290 D HN 0.169 nan 8.370 nan 0.000 0.469 291 I N 1.436 121.894 120.570 -0.186 0.000 2.394 291 I HA -0.140 4.030 4.170 -0.001 0.000 0.251 291 I C 2.383 178.311 176.117 -0.315 0.000 1.136 291 I CA 0.471 61.637 61.300 -0.224 0.000 1.425 291 I CB -1.102 36.771 38.000 -0.211 0.000 1.079 291 I HN -0.140 nan 8.210 nan 0.000 0.425 292 A N 1.042 123.598 122.820 -0.439 0.000 1.930 292 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 292 A C 2.507 179.937 177.584 -0.256 0.000 1.175 292 A CA 1.908 53.686 52.037 -0.431 0.000 0.627 292 A CB -0.660 18.030 19.000 -0.516 0.000 0.815 292 A HN 0.538 nan 8.150 nan 0.000 0.443 293 S N -0.532 115.038 115.700 -0.218 0.000 2.428 293 S HA -0.068 4.402 4.470 -0.001 0.000 0.230 293 S C 1.632 176.094 174.600 -0.230 0.000 1.014 293 S CA 1.255 59.331 58.200 -0.207 0.000 0.957 293 S CB -0.602 62.513 63.200 -0.141 0.000 0.784 293 S HN 0.213 nan 8.310 nan 0.000 0.499 294 V N 1.448 121.243 119.914 -0.198 0.000 2.548 294 V HA -0.029 4.090 4.120 -0.001 0.000 0.249 294 V C 2.527 178.509 176.094 -0.186 0.000 1.055 294 V CA 1.138 63.334 62.300 -0.173 0.000 1.065 294 V CB -0.486 31.252 31.823 -0.142 0.000 0.681 294 V HN 0.451 nan 8.190 nan 0.000 0.462 295 V N 0.365 120.158 119.914 -0.202 0.000 2.667 295 V HA -0.172 3.948 4.120 -0.001 0.000 0.252 295 V C 2.637 178.614 176.094 -0.195 0.000 1.065 295 V CA 1.579 63.779 62.300 -0.166 0.000 1.083 295 V CB -0.805 30.930 31.823 -0.146 0.000 0.692 295 V HN 0.547 nan 8.190 nan 0.000 0.468 296 A N 0.353 122.935 122.820 -0.396 0.000 1.877 296 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 296 A C 2.131 179.497 177.584 -0.364 0.000 1.186 296 A CA 1.781 53.333 52.037 -0.808 0.000 0.620 296 A CB -0.533 17.791 19.000 -1.126 0.000 0.822 296 A HN 0.514 nan 8.150 nan 0.000 0.443 297 L N 0.212 121.276 121.223 -0.265 0.000 2.265 297 L HA -0.135 4.204 4.340 -0.001 0.000 0.215 297 L C 2.747 179.540 176.870 -0.129 0.000 1.117 297 L CA 1.627 56.366 54.840 -0.168 0.000 0.782 297 L CB -1.077 40.895 42.059 -0.144 0.000 0.914 297 L HN 0.660 nan 8.230 nan 0.000 0.441 298 T N -3.795 110.679 114.554 -0.134 0.000 3.055 298 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 298 T C 1.061 175.705 174.700 -0.094 0.000 1.111 298 T CA 0.196 62.227 62.100 -0.115 0.000 1.118 298 T CB -0.145 68.646 68.868 -0.128 0.000 0.909 298 T HN 0.289 nan 8.240 nan 0.000 0.501 299 K N 0.682 121.038 120.400 -0.073 0.000 3.088 299 K HA -0.154 4.166 4.320 -0.001 0.000 0.273 299 K C 0.101 176.684 176.600 -0.029 0.000 1.111 299 K CA 0.901 57.172 56.287 -0.026 0.000 0.803 299 K CB -2.177 30.305 32.500 -0.029 0.000 1.226 299 K HN 0.595 nan 8.250 nan 0.000 0.485 300 T N -1.260 113.258 114.554 -0.061 0.000 2.778 300 T HA 0.523 4.872 4.350 -0.001 0.000 0.293 300 T C -1.097 173.544 174.700 -0.099 0.000 1.144 300 T CA -0.878 61.142 62.100 -0.134 0.000 1.010 300 T CB 0.785 69.475 68.868 -0.297 0.000 1.325 300 T HN 0.206 nan 8.240 nan 0.000 0.515 301 Y N 0.615 120.946 120.300 0.052 0.000 2.281 301 Y HA 0.780 5.329 4.550 -0.000 0.000 0.337 301 Y C -0.116 175.789 175.900 0.008 0.000 1.304 301 Y CA -1.028 57.066 58.100 -0.010 0.000 1.465 301 Y CB -0.034 38.454 38.460 0.046 0.000 1.350 301 Y HN 0.767 nan 8.280 nan 0.000 0.575 302 A N 0.665 123.634 122.820 0.248 0.000 2.609 302 A HA 0.791 5.111 4.320 -0.001 0.000 0.291 302 A C -0.761 176.968 177.584 0.241 0.000 1.096 302 A CA -0.310 51.858 52.037 0.217 0.000 0.684 302 A CB 1.118 20.157 19.000 0.066 0.000 1.282 302 A HN 1.314 nan 8.150 nan 0.000 0.412 303 T N -1.400 113.295 114.554 0.235 0.000 2.906 303 T HA 0.835 5.185 4.350 -0.001 0.000 0.295 303 T C -0.372 174.442 174.700 0.190 0.000 1.061 303 T CA -0.001 62.226 62.100 0.212 0.000 1.000 303 T CB 1.558 70.484 68.868 0.097 0.000 1.103 303 T HN 1.812 nan 8.240 nan 0.000 0.486 304 T N -0.755 113.923 114.554 0.207 0.000 2.900 304 T HA 0.809 5.159 4.350 -0.001 0.000 0.295 304 T C -1.093 173.645 174.700 0.062 0.000 1.044 304 T CA -0.836 61.371 62.100 0.177 0.000 0.995 304 T CB 2.023 71.078 68.868 0.312 0.000 1.072 304 T HN 1.067 nan 8.240 nan 0.000 0.473 305 E N 0.871 121.088 120.200 0.029 0.000 2.390 305 E HA 0.538 4.888 4.350 -0.001 0.000 0.277 305 E C -3.321 173.271 176.600 -0.014 0.000 0.939 305 E CA -2.671 53.719 56.400 -0.018 0.000 0.769 305 E CB 1.522 31.192 29.700 -0.050 0.000 1.251 305 E HN 0.303 nan 8.360 nan 0.000 0.450 306 P HA -0.007 nan 4.420 nan 0.000 0.266 306 P C -0.933 176.358 177.300 -0.015 0.000 1.195 306 P CA -0.038 63.035 63.100 -0.045 0.000 0.768 306 P CB 0.093 31.739 31.700 -0.091 0.000 0.838 307 F N 4.577 124.474 119.950 -0.089 0.000 2.443 307 F HA 0.305 4.832 4.527 -0.000 0.000 0.353 307 F C -0.295 175.436 175.800 -0.115 0.000 1.101 307 F CA -0.333 57.622 58.000 -0.075 0.000 1.226 307 F CB 0.241 39.224 39.000 -0.028 0.000 1.140 307 F HN 0.108 nan 8.300 nan 0.000 0.557 308 I N 5.470 125.403 120.570 -1.062 0.000 2.354 308 I HA 0.122 4.291 4.170 -0.001 0.000 0.286 308 I C -0.489 174.975 176.117 -1.087 0.000 1.007 308 I CA -0.653 60.116 61.300 -0.884 0.000 1.167 308 I CB 0.702 38.326 38.000 -0.627 0.000 1.320 308 I HN 0.492 nan 8.210 nan 0.000 0.458 309 D N 6.227 126.191 120.400 -0.727 0.000 2.383 309 D HA 0.385 5.024 4.640 -0.001 0.000 0.245 309 D C -0.045 176.114 176.300 -0.234 0.000 1.263 309 D CA 0.104 53.885 54.000 -0.366 0.000 0.936 309 D CB 0.703 41.462 40.800 -0.069 0.000 1.053 309 D HN 0.638 nan 8.370 nan 0.000 0.507 310 A N 4.186 126.885 122.820 -0.203 0.000 2.312 310 A HA 0.328 4.648 4.320 -0.001 0.000 0.326 310 A C 1.239 178.818 177.584 -0.007 0.000 1.172 310 A CA -0.716 51.252 52.037 -0.116 0.000 0.821 310 A CB 1.306 20.230 19.000 -0.126 0.000 1.166 310 A HN 0.586 nan 8.150 nan 0.000 0.493 311 K N 0.603 121.022 120.400 0.032 0.000 2.021 311 K HA 0.033 4.353 4.320 -0.001 0.000 0.205 311 K C -0.222 176.529 176.600 0.253 0.000 1.047 311 K CA 1.416 57.804 56.287 0.169 0.000 0.943 311 K CB -0.101 32.578 32.500 0.298 0.000 0.725 311 K HN 0.818 nan 8.250 nan 0.000 0.439 312 Y N -0.075 120.306 120.300 0.135 0.000 2.597 312 Y HA 0.414 4.963 4.550 -0.001 0.000 0.340 312 Y C -2.035 173.946 175.900 0.134 0.000 1.097 312 Y CA -1.922 56.248 58.100 0.116 0.000 1.037 312 Y CB 0.912 39.432 38.460 0.101 0.000 1.305 312 Y HN 0.101 nan 8.280 nan 0.000 0.463 313 D N 0.660 121.198 120.400 0.229 0.000 2.350 313 D HA 0.617 5.257 4.640 -0.001 0.000 0.245 313 D C -1.200 175.242 176.300 0.236 0.000 1.036 313 D CA -0.699 53.390 54.000 0.148 0.000 0.848 313 D CB 2.378 43.235 40.800 0.095 0.000 1.307 313 D HN 0.524 nan 8.370 nan 0.000 0.469 314 V N 1.164 121.192 119.914 0.191 0.000 2.881 314 V HA 0.621 4.741 4.120 -0.001 0.000 0.316 314 V C -0.112 176.041 176.094 0.099 0.000 1.070 314 V CA -1.029 61.365 62.300 0.157 0.000 0.976 314 V CB 1.683 33.563 31.823 0.094 0.000 1.038 314 V HN 0.657 nan 8.190 nan 0.000 0.446 315 R N 2.174 122.726 120.500 0.088 0.000 2.518 315 R HA 0.557 4.897 4.340 -0.001 0.000 0.296 315 R C -1.925 174.423 176.300 0.079 0.000 1.080 315 R CA -0.581 55.580 56.100 0.101 0.000 0.922 315 R CB 1.179 31.560 30.300 0.136 0.000 1.184 315 R HN 0.661 nan 8.270 nan 0.000 0.445 316 I N 5.308 125.908 120.570 0.051 0.000 2.297 316 I HA 0.128 4.297 4.170 -0.001 0.000 0.291 316 I C 0.334 176.521 176.117 0.117 0.000 1.033 316 I CA -0.053 61.274 61.300 0.045 0.000 1.253 316 I CB 1.498 39.511 38.000 0.023 0.000 1.396 316 I HN 0.497 nan 8.210 nan 0.000 0.476 317 Q N 6.122 125.990 119.800 0.113 0.000 2.215 317 Q HA 0.647 4.987 4.340 -0.001 0.000 0.256 317 Q C -0.786 175.229 176.000 0.025 0.000 0.972 317 Q CA -1.137 54.722 55.803 0.094 0.000 0.889 317 Q CB 2.369 31.177 28.738 0.116 0.000 1.281 317 Q HN 0.448 nan 8.270 nan 0.000 0.456 318 K N 2.388 122.760 120.400 -0.047 0.000 2.615 318 K HA 0.421 4.741 4.320 -0.001 0.000 0.249 318 K C -1.836 174.673 176.600 -0.152 0.000 0.977 318 K CA -0.452 55.692 56.287 -0.237 0.000 0.833 318 K CB 1.316 33.634 32.500 -0.304 0.000 1.208 318 K HN 0.800 nan 8.250 nan 0.000 0.443 319 I N 4.840 125.314 120.570 -0.160 0.000 2.420 319 I HA 0.294 4.464 4.170 -0.001 0.000 0.282 319 I C 0.835 176.890 176.117 -0.103 0.000 1.019 319 I CA -0.201 61.050 61.300 -0.082 0.000 1.130 319 I CB 1.317 39.298 38.000 -0.031 0.000 1.262 319 I HN 1.071 nan 8.210 nan 0.000 0.454 320 G N 5.747 114.498 108.800 -0.083 0.000 2.565 320 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.295 320 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.295 320 G C 0.531 175.361 174.900 -0.116 0.000 1.165 320 G CA -0.030 45.031 45.100 -0.064 0.000 0.977 320 G HN 0.516 nan 8.290 nan 0.000 0.546 321 Q N 1.579 121.329 119.800 -0.083 0.000 2.204 321 Q HA 0.204 4.544 4.340 -0.001 0.000 0.209 321 Q C 0.687 176.644 176.000 -0.072 0.000 0.861 321 Q CA -0.063 55.708 55.803 -0.054 0.000 0.971 321 Q CB 0.065 28.832 28.738 0.047 0.000 1.095 321 Q HN 0.581 nan 8.270 nan 0.000 0.486 322 N N 0.162 118.757 118.700 -0.175 0.000 2.421 322 N HA 0.186 4.926 4.740 -0.001 0.000 0.285 322 N C -1.412 173.949 175.510 -0.248 0.000 1.027 322 N CA -0.124 52.873 53.050 -0.089 0.000 0.918 322 N CB 0.783 39.244 38.487 -0.043 0.000 1.152 322 N HN -0.148 nan 8.380 nan 0.000 0.485 323 Y N 1.716 122.008 120.300 -0.014 0.000 2.393 323 Y HA 0.446 4.996 4.550 -0.001 0.000 0.341 323 Y C 0.014 175.881 175.900 -0.055 0.000 0.988 323 Y CA -0.634 57.459 58.100 -0.013 0.000 1.078 323 Y CB 1.802 40.257 38.460 -0.007 0.000 1.203 323 Y HN 0.237 nan 8.280 nan 0.000 0.453 324 K N 1.730 122.173 120.400 0.073 0.000 2.501 324 K HA 0.859 5.178 4.320 -0.001 0.000 0.252 324 K C -1.504 175.040 176.600 -0.095 0.000 0.934 324 K CA -0.976 55.261 56.287 -0.084 0.000 0.797 324 K CB 2.499 34.921 32.500 -0.131 0.000 1.270 324 K HN 0.708 nan 8.250 nan 0.000 0.431 325 A N 2.820 125.509 122.820 -0.218 0.000 2.330 325 A HA 0.690 5.010 4.320 -0.001 0.000 0.313 325 A C -1.742 175.681 177.584 -0.269 0.000 1.124 325 A CA -0.483 51.459 52.037 -0.159 0.000 0.774 325 A CB 0.488 19.436 19.000 -0.087 0.000 1.198 325 A HN 0.612 nan 8.150 nan 0.000 0.465 326 Y N 0.821 121.132 120.300 0.018 0.000 2.485 326 Y HA 0.676 5.226 4.550 -0.000 0.000 0.345 326 Y C 0.166 176.095 175.900 0.048 0.000 0.998 326 Y CA -0.640 57.485 58.100 0.042 0.000 1.059 326 Y CB 2.406 40.899 38.460 0.055 0.000 1.234 326 Y HN 0.749 nan 8.280 nan 0.000 0.461 327 M N 3.759 123.498 119.600 0.232 0.000 2.535 327 M HA 0.619 5.098 4.480 -0.001 0.000 0.314 327 M C -1.409 174.986 176.300 0.159 0.000 1.153 327 M CA -0.622 54.781 55.300 0.172 0.000 0.924 327 M CB 2.179 34.798 32.600 0.033 0.000 1.710 327 M HN 0.839 nan 8.290 nan 0.000 0.451 328 R N 1.834 122.438 120.500 0.174 0.000 2.808 328 R HA 0.794 5.134 4.340 -0.001 0.000 0.272 328 R C -1.722 174.672 176.300 0.158 0.000 0.995 328 R CA -0.274 55.905 56.100 0.132 0.000 0.917 328 R CB 2.590 32.960 30.300 0.116 0.000 1.217 328 R HN 0.905 nan 8.270 nan 0.000 0.471 345 E N 2.433 122.740 120.200 0.177 0.000 2.349 345 E HA 0.176 4.526 4.350 -0.001 0.000 0.290 345 E C -1.565 175.170 176.600 0.225 0.000 0.901 345 E CA -0.532 55.971 56.400 0.170 0.000 0.800 345 E CB 2.127 31.871 29.700 0.074 0.000 1.303 345 E HN 0.594 nan 8.360 nan 0.000 0.397 346 Q N 5.108 125.043 119.800 0.225 0.000 2.311 346 Q HA 0.297 4.637 4.340 -0.001 0.000 0.272 346 Q C -0.123 175.858 176.000 -0.032 0.000 1.012 346 Q CA 0.003 55.801 55.803 -0.008 0.000 0.891 346 Q CB 0.565 29.239 28.738 -0.106 0.000 1.201 346 Q HN 0.567 nan 8.270 nan 0.000 0.391 347 I N -0.389 120.139 120.570 -0.070 0.000 3.170 347 I HA 0.857 5.027 4.170 -0.001 0.000 0.312 347 I C -0.711 175.385 176.117 -0.035 0.000 1.085 347 I CA -1.486 59.798 61.300 -0.026 0.000 0.999 347 I CB 1.743 39.755 38.000 0.021 0.000 1.233 347 I HN 0.609 nan 8.210 nan 0.000 0.467 348 A N 3.435 126.250 122.820 -0.008 0.000 2.302 348 A HA 0.603 4.923 4.320 -0.001 0.000 0.285 348 A C 0.096 177.708 177.584 0.047 0.000 1.105 348 A CA -0.634 51.394 52.037 -0.015 0.000 0.816 348 A CB 0.578 19.555 19.000 -0.040 0.000 1.067 348 A HN 0.697 nan 8.150 nan 0.000 0.489 349 M N 1.763 121.378 119.600 0.024 0.000 2.242 349 M HA 0.288 4.768 4.480 -0.001 0.000 0.344 349 M C 0.641 176.904 176.300 -0.062 0.000 1.140 349 M CA 0.380 55.720 55.300 0.066 0.000 1.160 349 M CB 0.838 33.431 32.600 -0.012 0.000 1.491 349 M HN 0.918 nan 8.290 nan 0.000 0.459 350 S N 0.357 115.970 115.700 -0.145 0.000 2.671 350 S HA 0.456 4.926 4.470 -0.001 0.000 0.299 350 S C 0.247 174.694 174.600 -0.255 0.000 1.116 350 S CA -0.878 57.143 58.200 -0.299 0.000 0.912 350 S CB 1.638 64.490 63.200 -0.581 0.000 1.130 350 S HN 0.594 nan 8.310 nan 0.000 0.501 351 D N 0.424 120.684 120.400 -0.234 0.000 2.219 351 D HA -0.055 4.585 4.640 -0.001 0.000 0.205 351 D C 1.812 177.983 176.300 -0.215 0.000 0.970 351 D CA 0.914 54.800 54.000 -0.189 0.000 0.851 351 D CB -0.163 40.551 40.800 -0.143 0.000 0.943 351 D HN 0.604 nan 8.370 nan 0.000 0.488 352 R N -0.496 119.810 120.500 -0.322 0.000 2.066 352 R HA -0.159 4.180 4.340 -0.001 0.000 0.232 352 R C 2.092 177.952 176.300 -0.734 0.000 1.131 352 R CA 1.020 56.854 56.100 -0.444 0.000 0.955 352 R CB -0.151 29.847 30.300 -0.503 0.000 0.851 352 R HN 0.114 nan 8.270 nan 0.000 0.432 353 Y N 0.962 120.809 120.300 -0.756 0.000 2.145 353 Y HA -0.167 4.382 4.550 -0.001 0.000 0.286 353 Y C 2.250 177.980 175.900 -0.283 0.000 1.145 353 Y CA 1.213 58.886 58.100 -0.711 0.000 1.148 353 Y CB -0.617 37.615 38.460 -0.380 0.000 0.981 353 Y HN 0.087 nan 8.280 nan 0.000 0.507 354 K N 0.052 120.430 120.400 -0.037 0.000 2.147 354 K HA -0.185 4.135 4.320 -0.001 0.000 0.205 354 K C 2.086 178.733 176.600 0.078 0.000 1.049 354 K CA 1.014 57.290 56.287 -0.017 0.000 0.936 354 K CB -0.367 31.997 32.500 -0.226 0.000 0.722 354 K HN 0.216 nan 8.250 nan 0.000 0.446 355 L N 0.388 121.630 121.223 0.033 0.000 2.027 355 L HA -0.129 4.211 4.340 -0.001 0.000 0.206 355 L C 1.758 178.856 176.870 0.380 0.000 1.074 355 L CA 1.603 56.536 54.840 0.156 0.000 0.745 355 L CB -0.631 41.512 42.059 0.139 0.000 0.898 355 L HN 0.259 nan 8.230 nan 0.000 0.433 356 W N -0.760 120.683 121.300 0.239 0.000 2.318 356 W HA -0.166 4.494 4.660 -0.000 0.000 0.313 356 W C 2.823 179.499 176.519 0.263 0.000 1.221 356 W CA 1.423 58.947 57.345 0.297 0.000 1.266 356 W CB -1.486 28.068 29.460 0.155 0.000 1.150 356 W HN 0.094 nan 8.180 nan 0.000 0.496 357 V N 0.539 120.726 119.914 0.454 0.000 2.453 357 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 357 V C 1.920 178.178 176.094 0.273 0.000 1.048 357 V CA 2.246 64.745 62.300 0.331 0.000 1.049 357 V CB -0.501 31.504 31.823 0.303 0.000 0.672 357 V HN -0.085 nan 8.190 nan 0.000 0.457 358 D N -0.389 120.183 120.400 0.288 0.000 2.097 358 D HA -0.144 4.495 4.640 -0.001 0.000 0.195 358 D C 2.213 178.602 176.300 0.148 0.000 0.989 358 D CA 1.970 56.101 54.000 0.219 0.000 0.827 358 D CB -0.485 40.436 40.800 0.201 0.000 0.966 358 D HN 0.408 nan 8.370 nan 0.000 0.456 359 T N 0.279 114.928 114.554 0.158 0.000 2.635 359 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 359 T C 2.227 176.953 174.700 0.044 0.000 1.040 359 T CA 1.235 63.377 62.100 0.070 0.000 1.156 359 T CB -0.511 68.397 68.868 0.066 0.000 0.863 359 T HN 0.240 nan 8.240 nan 0.000 0.430 360 C N 1.960 121.340 119.300 0.133 0.000 2.432 360 C HA -0.006 4.454 4.460 -0.001 0.000 0.280 360 C C 3.118 178.160 174.990 0.086 0.000 1.353 360 C CA 0.859 59.937 59.018 0.101 0.000 1.766 360 C CB -1.358 26.491 27.740 0.181 0.000 1.924 360 C HN 0.746 nan 8.230 nan 0.000 0.509 361 S N 0.904 116.667 115.700 0.105 0.000 2.555 361 S HA -0.078 4.392 4.470 -0.001 0.000 0.230 361 S C 1.151 175.792 174.600 0.068 0.000 0.978 361 S CA 1.030 59.285 58.200 0.092 0.000 0.934 361 S CB -0.586 62.663 63.200 0.082 0.000 0.766 361 S HN 0.753 nan 8.310 nan 0.000 0.533 362 E N 1.068 121.288 120.200 0.034 0.000 2.472 362 E HA 0.274 4.624 4.350 -0.001 0.000 0.196 362 E C 0.828 177.416 176.600 -0.021 0.000 1.033 362 E CA -0.183 56.225 56.400 0.014 0.000 0.886 362 E CB 0.081 29.778 29.700 -0.006 0.000 0.944 362 E HN 0.824 nan 8.360 nan 0.000 0.492 363 I N -1.539 118.982 120.570 -0.081 0.000 2.938 363 I HA -0.003 4.167 4.170 -0.001 0.000 0.285 363 I C -0.308 175.746 176.117 -0.104 0.000 1.182 363 I CA -0.622 60.517 61.300 -0.268 0.000 1.388 363 I CB 0.170 37.825 38.000 -0.576 0.000 1.390 363 I HN -0.005 nan 8.210 nan 0.000 0.600 364 F N 3.615 123.631 119.950 0.110 0.000 3.079 364 F HA -0.158 4.369 4.527 -0.000 0.000 0.274 364 F C 1.493 177.452 175.800 0.264 0.000 0.940 364 F CA 1.097 59.227 58.000 0.217 0.000 0.932 364 F CB -2.317 36.816 39.000 0.222 0.000 0.891 364 F HN 1.052 nan 8.300 nan 0.000 0.722 365 G N -1.499 107.466 108.800 0.275 0.000 2.148 365 G HA2 0.297 4.257 3.960 -0.001 0.000 0.254 365 G HA3 0.297 4.257 3.960 -0.001 0.000 0.254 365 G C 0.901 175.890 174.900 0.148 0.000 0.981 365 G CA 0.751 45.961 45.100 0.183 0.000 0.670 365 G HN 2.423 nan 8.290 nan 0.000 0.528 366 G N -1.450 107.440 108.800 0.149 0.000 3.069 366 G HA2 0.314 4.274 3.960 -0.001 0.000 0.686 366 G HA3 0.314 4.274 3.960 -0.001 0.000 0.686 366 G C -0.667 174.320 174.900 0.144 0.000 1.161 366 G CA -0.328 44.843 45.100 0.119 0.000 0.804 366 G HN 1.249 nan 8.290 nan 0.000 0.608 367 L N 2.693 123.988 121.223 0.120 0.000 2.343 367 L HA 0.412 4.752 4.340 -0.001 0.000 0.278 367 L C 0.794 177.700 176.870 0.060 0.000 0.996 367 L CA -1.083 53.821 54.840 0.108 0.000 0.831 367 L CB 1.599 43.736 42.059 0.131 0.000 1.232 367 L HN 0.612 nan 8.230 nan 0.000 0.413 368 D N 3.011 123.441 120.400 0.050 0.000 2.178 368 D HA 0.020 4.659 4.640 -0.001 0.000 0.201 368 D C 0.489 176.793 176.300 0.007 0.000 0.980 368 D CA 1.638 55.657 54.000 0.030 0.000 0.842 368 D CB 0.658 41.486 40.800 0.047 0.000 0.948 368 D HN 0.347 nan 8.370 nan 0.000 0.472 369 I N 0.649 121.222 120.570 0.005 0.000 2.478 369 I HA 0.251 4.421 4.170 -0.001 0.000 0.287 369 I C -0.251 175.867 176.117 0.001 0.000 1.042 369 I CA -0.618 60.681 61.300 -0.001 0.000 1.067 369 I CB 2.328 40.329 38.000 0.002 0.000 1.233 369 I HN 0.080 nan 8.210 nan 0.000 0.431 370 C N 3.870 123.182 119.300 0.020 0.000 3.306 370 C HA 1.003 5.463 4.460 -0.001 0.000 0.335 370 C C -1.205 173.835 174.990 0.083 0.000 1.382 370 C CA -0.492 58.560 59.018 0.056 0.000 1.254 370 C CB 1.195 28.992 27.740 0.095 0.000 1.555 370 C HN 1.078 nan 8.230 nan 0.000 0.463 371 A N 0.457 123.349 122.820 0.121 0.000 2.594 371 A HA 0.829 5.148 4.320 -0.001 0.000 0.295 371 A C -1.603 176.071 177.584 0.151 0.000 1.071 371 A CA -0.424 51.691 52.037 0.130 0.000 0.685 371 A CB 1.371 20.443 19.000 0.120 0.000 1.285 371 A HN 1.898 nan 8.150 nan 0.000 0.405 372 V N 1.725 121.727 119.914 0.147 0.000 2.409 372 V HA 0.408 4.528 4.120 -0.001 0.000 0.291 372 V C -0.357 175.794 176.094 0.094 0.000 1.020 372 V CA -0.416 61.958 62.300 0.124 0.000 0.848 372 V CB 1.428 33.344 31.823 0.155 0.000 0.990 372 V HN 0.910 nan 8.190 nan 0.000 0.430 373 E N 3.392 123.629 120.200 0.061 0.000 2.156 373 E HA 0.753 5.103 4.350 -0.001 0.000 0.279 373 E C -0.331 176.263 176.600 -0.009 0.000 0.965 373 E CA -0.408 56.024 56.400 0.052 0.000 0.789 373 E CB 2.049 31.791 29.700 0.070 0.000 1.098 373 E HN 0.814 nan 8.360 nan 0.000 0.397 374 A N 3.616 126.441 122.820 0.008 0.000 2.435 374 A HA 0.634 4.954 4.320 -0.001 0.000 0.304 374 A C -1.117 176.482 177.584 0.024 0.000 1.064 374 A CA -0.751 51.260 52.037 -0.043 0.000 0.727 374 A CB 0.930 19.869 19.000 -0.102 0.000 1.284 374 A HN 0.565 nan 8.150 nan 0.000 0.415 375 L N 1.829 123.061 121.223 0.016 0.000 2.296 375 L HA 0.395 4.734 4.340 -0.001 0.000 0.286 375 L C -0.292 176.590 176.870 0.020 0.000 1.023 375 L CA -0.631 54.216 54.840 0.012 0.000 0.812 375 L CB 1.506 43.552 42.059 -0.021 0.000 1.223 375 L HN 0.895 nan 8.230 nan 0.000 0.421 376 H N 2.435 121.349 119.070 -0.260 0.000 2.741 376 H HA 0.418 4.974 4.556 -0.001 0.000 0.282 376 H C 0.482 175.647 175.328 -0.272 0.000 1.122 376 H CA -0.241 55.589 56.048 -0.364 0.000 1.293 376 H CB 0.874 30.107 29.762 -0.881 0.000 1.415 376 H HN 0.702 nan 8.280 nan 0.000 0.472 377 G N 3.159 111.778 108.800 -0.303 0.000 2.631 377 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.271 377 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.271 377 G C 0.433 175.214 174.900 -0.199 0.000 1.302 377 G CA -0.637 44.345 45.100 -0.197 0.000 1.002 377 G HN 0.734 nan 8.290 nan 0.000 0.519 378 K N -0.185 120.159 120.400 -0.094 0.000 2.418 378 K HA -0.027 4.293 4.320 -0.001 0.000 0.195 378 K C 1.835 178.414 176.600 -0.036 0.000 1.035 378 K CA 0.805 57.078 56.287 -0.022 0.000 1.003 378 K CB 0.186 32.689 32.500 0.004 0.000 0.793 378 K HN 0.648 nan 8.250 nan 0.000 0.494 379 D N 0.110 120.467 120.400 -0.073 0.000 2.350 379 D HA -0.100 4.539 4.640 -0.001 0.000 0.216 379 D C 1.147 177.401 176.300 -0.077 0.000 0.968 379 D CA 1.217 55.187 54.000 -0.050 0.000 0.894 379 D CB 0.005 40.790 40.800 -0.026 0.000 0.909 379 D HN 0.259 nan 8.370 nan 0.000 0.520 380 G N 0.343 109.034 108.800 -0.181 0.000 2.141 380 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.231 380 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.231 380 G C 0.207 174.928 174.900 -0.297 0.000 0.984 380 G CA 0.057 45.062 45.100 -0.158 0.000 0.660 380 G HN 0.515 nan 8.290 nan 0.000 0.525 381 R N -0.272 119.933 120.500 -0.492 0.000 2.867 381 R HA 0.552 4.892 4.340 -0.001 0.000 0.268 381 R C -1.169 174.810 176.300 -0.536 0.000 1.014 381 R CA -1.059 54.826 56.100 -0.357 0.000 0.946 381 R CB 1.199 31.357 30.300 -0.236 0.000 1.208 381 R HN 0.104 nan 8.270 nan 0.000 0.477 382 D N 0.763 120.971 120.400 -0.321 0.000 2.312 382 D HA 0.267 4.906 4.640 -0.001 0.000 0.248 382 D C -0.683 175.154 176.300 -0.772 0.000 1.086 382 D CA 0.066 53.890 54.000 -0.293 0.000 0.948 382 D CB 1.240 42.141 40.800 0.168 0.000 1.162 382 D HN 0.432 nan 8.370 nan 0.000 0.446 383 H N -0.123 118.835 119.070 -0.187 0.000 3.018 383 H HA 0.393 4.949 4.556 -0.000 0.000 0.334 383 H C -0.472 174.662 175.328 -0.323 0.000 0.983 383 H CA -0.476 55.419 56.048 -0.254 0.000 1.363 383 H CB 1.049 30.698 29.762 -0.189 0.000 1.668 383 H HN 0.128 nan 8.280 nan 0.000 0.513 384 I N 4.790 125.119 120.570 -0.402 0.000 2.352 384 I HA 0.084 4.253 4.170 -0.001 0.000 0.290 384 I C 1.282 177.293 176.117 -0.176 0.000 1.036 384 I CA 0.017 61.041 61.300 -0.460 0.000 1.336 384 I CB 0.737 38.199 38.000 -0.896 0.000 1.407 384 I HN 0.716 nan 8.210 nan 0.000 0.497 385 I N 3.010 123.550 120.570 -0.051 0.000 3.339 385 I HA 0.319 4.488 4.170 -0.001 0.000 0.285 385 I C 0.543 176.791 176.117 0.217 0.000 1.201 385 I CA 0.229 61.592 61.300 0.105 0.000 1.434 385 I CB 0.171 38.206 38.000 0.057 0.000 1.152 385 I HN 0.675 nan 8.210 nan 0.000 0.443 386 E N 0.404 120.674 120.200 0.116 0.000 2.432 386 E HA 0.524 4.874 4.350 -0.001 0.000 0.279 386 E C -1.777 174.901 176.600 0.130 0.000 1.099 386 E CA -0.981 55.522 56.400 0.172 0.000 0.859 386 E CB 2.558 32.387 29.700 0.215 0.000 1.402 386 E HN -0.093 nan 8.360 nan 0.000 0.451 387 V N 1.464 121.493 119.914 0.192 0.000 2.638 387 V HA 0.664 4.784 4.120 -0.001 0.000 0.306 387 V C -0.951 175.393 176.094 0.416 0.000 1.052 387 V CA -0.294 62.153 62.300 0.246 0.000 0.885 387 V CB 1.553 33.511 31.823 0.226 0.000 0.999 387 V HN 0.739 nan 8.190 nan 0.000 0.424 388 V N 4.253 124.380 119.914 0.356 0.000 2.667 388 V HA 1.013 5.133 4.120 -0.001 0.000 0.308 388 V C 0.595 176.761 176.094 0.120 0.000 1.048 388 V CA 0.310 62.818 62.300 0.347 0.000 0.928 388 V CB 1.095 33.041 31.823 0.205 0.000 1.004 388 V HN 0.975 nan 8.190 nan 0.000 0.444 389 G N 1.757 110.400 108.800 -0.263 0.000 2.783 389 G HA2 0.309 4.268 3.960 -0.001 0.000 0.182 389 G HA3 0.309 4.268 3.960 -0.001 0.000 0.182 389 G C 1.088 175.872 174.900 -0.192 0.000 1.516 389 G CA 0.216 44.992 45.100 -0.539 0.000 1.079 389 G HN 1.371 nan 8.290 nan 0.000 0.573 390 S N -0.512 115.079 115.700 -0.181 0.000 2.507 390 S HA -0.110 4.360 4.470 -0.001 0.000 0.235 390 S C 1.986 176.583 174.600 -0.005 0.000 0.988 390 S CA 1.455 59.616 58.200 -0.064 0.000 0.944 390 S CB -0.297 62.869 63.200 -0.058 0.000 0.762 390 S HN 0.793 nan 8.310 nan 0.000 0.526 391 S N 1.599 117.310 115.700 0.019 0.000 2.593 391 S HA 0.235 4.705 4.470 -0.001 0.000 0.217 391 S C 0.796 175.453 174.600 0.095 0.000 0.966 391 S CA -0.530 57.727 58.200 0.094 0.000 0.914 391 S CB -0.971 62.342 63.200 0.188 0.000 0.776 391 S HN 0.749 nan 8.310 nan 0.000 0.523 392 M N 2.318 121.960 119.600 0.070 0.000 2.338 392 M HA 0.256 4.736 4.480 -0.001 0.000 0.360 392 M C -2.493 173.857 176.300 0.083 0.000 1.547 392 M CA -1.130 54.217 55.300 0.078 0.000 1.001 392 M CB -0.428 32.216 32.600 0.073 0.000 2.008 392 M HN -0.096 nan 8.290 nan 0.000 0.464 393 P HA 0.098 nan 4.420 nan 0.000 0.268 393 P C -0.945 176.387 177.300 0.052 0.000 1.204 393 P CA 0.052 63.192 63.100 0.067 0.000 0.768 393 P CB 0.561 32.292 31.700 0.051 0.000 0.842 394 L N 4.874 126.128 121.223 0.051 0.000 2.313 394 L HA 0.329 4.668 4.340 -0.001 0.000 0.282 394 L C 1.044 177.898 176.870 -0.027 0.000 1.092 394 L CA -0.349 54.508 54.840 0.027 0.000 0.831 394 L CB -0.105 41.970 42.059 0.025 0.000 1.159 394 L HN 0.393 nan 8.230 nan 0.000 0.442 395 I N -0.087 120.430 120.570 -0.088 0.000 3.352 395 I HA 0.993 5.163 4.170 -0.001 0.000 0.305 395 I C 0.603 176.487 176.117 -0.388 0.000 1.114 395 I CA -0.553 60.620 61.300 -0.212 0.000 0.988 395 I CB 1.848 39.695 38.000 -0.255 0.000 1.275 395 I HN 0.650 nan 8.210 nan 0.000 0.487 396 G N 2.234 110.745 108.800 -0.482 0.000 2.642 396 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.231 396 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.231 396 G C -0.091 174.722 174.900 -0.146 0.000 1.338 396 G CA 0.347 45.158 45.100 -0.481 0.000 0.883 396 G HN 1.084 nan 8.290 nan 0.000 0.570 397 D N -1.308 119.059 120.400 -0.055 0.000 2.367 397 D HA 0.033 4.673 4.640 -0.001 0.000 0.207 397 D C 1.092 177.269 176.300 -0.204 0.000 1.034 397 D CA 0.875 54.786 54.000 -0.149 0.000 0.861 397 D CB -0.223 40.455 40.800 -0.204 0.000 0.943 397 D HN 0.591 nan 8.370 nan 0.000 0.515 398 H N 1.293 120.438 119.070 0.125 0.000 2.660 398 H HA 0.195 4.751 4.556 -0.000 0.000 0.310 398 H C 1.332 176.697 175.328 0.063 0.000 1.080 398 H CA -0.020 56.095 56.048 0.111 0.000 1.145 398 H CB 0.497 30.362 29.762 0.172 0.000 1.432 398 H HN 0.291 nan 8.280 nan 0.000 0.542 399 Q N 0.365 120.207 119.800 0.071 0.000 2.061 399 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 399 Q C 1.002 176.982 176.000 -0.033 0.000 0.984 399 Q CA 1.408 57.215 55.803 0.006 0.000 0.846 399 Q CB 0.085 28.799 28.738 -0.039 0.000 0.902 399 Q HN 0.439 nan 8.270 nan 0.000 0.421 400 D N 0.545 120.938 120.400 -0.011 0.000 2.219 400 D HA -0.104 4.536 4.640 -0.001 0.000 0.205 400 D C 1.674 177.980 176.300 0.009 0.000 0.970 400 D CA 0.865 54.861 54.000 -0.006 0.000 0.851 400 D CB 0.016 40.876 40.800 0.100 0.000 0.943 400 D HN 0.244 nan 8.370 nan 0.000 0.488 401 E N 0.369 120.607 120.200 0.064 0.000 2.072 401 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 401 E C 1.480 178.102 176.600 0.036 0.000 0.982 401 E CA 0.849 57.296 56.400 0.078 0.000 0.803 401 E CB -0.034 29.758 29.700 0.153 0.000 0.755 401 E HN 0.196 nan 8.360 nan 0.000 0.453 402 D N 0.482 120.908 120.400 0.043 0.000 2.144 402 D HA -0.102 4.538 4.640 -0.001 0.000 0.200 402 D C 1.547 177.841 176.300 -0.010 0.000 0.978 402 D CA 0.850 54.869 54.000 0.032 0.000 0.833 402 D CB -0.052 40.789 40.800 0.067 0.000 0.961 402 D HN 0.120 nan 8.370 nan 0.000 0.470 403 K N 0.276 120.603 120.400 -0.120 0.000 2.097 403 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 403 K C 2.135 178.629 176.600 -0.176 0.000 1.049 403 K CA 0.804 56.923 56.287 -0.278 0.000 0.933 403 K CB -0.030 31.900 32.500 -0.950 0.000 0.717 403 K HN 0.064 nan 8.250 nan 0.000 0.442 404 Q N 0.934 120.670 119.800 -0.107 0.000 2.083 404 Q HA 0.001 4.341 4.340 -0.001 0.000 0.198 404 Q C 1.983 177.958 176.000 -0.041 0.000 0.969 404 Q CA 0.884 56.663 55.803 -0.039 0.000 0.838 404 Q CB 0.051 28.799 28.738 0.017 0.000 0.900 404 Q HN 0.220 nan 8.270 nan 0.000 0.436 405 L N -0.221 120.990 121.223 -0.019 0.000 2.079 405 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 405 L C 2.120 178.982 176.870 -0.013 0.000 1.081 405 L CA 1.029 55.861 54.840 -0.014 0.000 0.752 405 L CB -0.365 41.692 42.059 -0.004 0.000 0.896 405 L HN 0.319 nan 8.230 nan 0.000 0.433 406 I N -1.214 119.363 120.570 0.012 0.000 2.252 406 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 406 I C 2.413 178.526 176.117 -0.008 0.000 1.102 406 I CA 0.838 62.157 61.300 0.032 0.000 1.385 406 I CB -0.137 37.933 38.000 0.117 0.000 1.064 406 I HN 0.012 nan 8.210 nan 0.000 0.414 407 V N 0.858 120.718 119.914 -0.091 0.000 2.295 407 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 407 V C 2.309 178.277 176.094 -0.209 0.000 1.049 407 V CA 1.952 64.022 62.300 -0.383 0.000 1.024 407 V CB -0.623 30.840 31.823 -0.600 0.000 0.648 407 V HN 0.434 nan 8.190 nan 0.000 0.447 408 E N -0.249 119.878 120.200 -0.122 0.000 2.110 408 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 408 E C 2.088 178.657 176.600 -0.052 0.000 0.988 408 E CA 1.383 57.739 56.400 -0.073 0.000 0.804 408 E CB -0.223 29.448 29.700 -0.048 0.000 0.745 408 E HN 0.444 nan 8.360 nan 0.000 0.458 409 L N 0.477 121.677 121.223 -0.039 0.000 2.027 409 L HA -0.133 4.207 4.340 -0.001 0.000 0.206 409 L C 2.163 179.002 176.870 -0.053 0.000 1.074 409 L CA 1.352 56.175 54.840 -0.029 0.000 0.745 409 L CB -0.260 41.794 42.059 -0.009 0.000 0.898 409 L HN -0.061 nan 8.230 nan 0.000 0.433 410 V N -1.026 118.867 119.914 -0.035 0.000 2.343 410 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 410 V C 2.508 178.454 176.094 -0.246 0.000 1.051 410 V CA 1.624 63.853 62.300 -0.118 0.000 1.036 410 V CB -0.556 31.333 31.823 0.111 0.000 0.654 410 V HN 0.352 nan 8.190 nan 0.000 0.451 411 V N 0.388 120.271 119.914 -0.052 0.000 2.407 411 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 411 V C 2.257 178.256 176.094 -0.157 0.000 1.055 411 V CA 2.199 64.457 62.300 -0.070 0.000 1.049 411 V CB -0.886 30.939 31.823 0.004 0.000 0.662 411 V HN 0.614 nan 8.190 nan 0.000 0.455 412 N N -0.059 118.564 118.700 -0.130 0.000 2.216 412 N HA -0.137 4.603 4.740 -0.001 0.000 0.183 412 N C 1.857 177.291 175.510 -0.127 0.000 1.017 412 N CA 0.896 53.879 53.050 -0.111 0.000 0.861 412 N CB 0.069 38.518 38.487 -0.062 0.000 0.986 412 N HN 0.390 nan 8.380 nan 0.000 0.428 413 K N 0.715 121.009 120.400 -0.177 0.000 2.155 413 K HA 0.006 4.326 4.320 -0.001 0.000 0.203 413 K C 1.957 178.434 176.600 -0.205 0.000 1.052 413 K CA 0.538 56.745 56.287 -0.132 0.000 0.948 413 K CB -0.145 32.322 32.500 -0.055 0.000 0.728 413 K HN 0.324 nan 8.250 nan 0.000 0.448 414 M N 0.231 119.554 119.600 -0.460 0.000 2.229 414 M HA -0.089 4.391 4.480 -0.001 0.000 0.264 414 M C 2.242 178.454 176.300 -0.148 0.000 1.063 414 M CA 1.285 56.385 55.300 -0.334 0.000 1.114 414 M CB -0.314 32.055 32.600 -0.385 0.000 1.387 414 M HN 0.077 nan 8.290 nan 0.000 0.420 415 A N -0.104 122.600 122.820 -0.192 0.000 2.014 415 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 415 A C 1.914 179.465 177.584 -0.054 0.000 1.163 415 A CA 1.252 53.140 52.037 -0.248 0.000 0.652 415 A CB -0.444 18.347 19.000 -0.349 0.000 0.808 415 A HN 0.536 nan 8.150 nan 0.000 0.449 416 Q N -0.426 119.369 119.800 -0.009 0.000 2.389 416 Q HA 0.302 4.642 4.340 -0.001 0.000 0.204 416 Q C 1.096 177.142 176.000 0.076 0.000 0.944 416 Q CA 0.288 56.122 55.803 0.051 0.000 0.908 416 Q CB -0.141 28.625 28.738 0.047 0.000 1.002 416 Q HN 0.670 nan 8.270 nan 0.000 0.493 417 A N 0.000 122.870 122.820 0.084 0.000 2.254 417 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 417 A CA 0.000 52.102 52.037 0.108 0.000 0.836 417 A CB 0.000 19.097 19.000 0.162 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486