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 1d4p_1_B DATA FIRST_RESID 37 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTENDLL VRIGKHSRTR YERNIEKISM LEKIYIHPRY NWRENLDRDI DATA SEQUENCE ALMKLKKPVA FSDYIHPVCL PDRETAASLL QAGYKGRVTG WGNLKETXXX DATA SEQUENCE XXXXGQPSVL QVVNLPIVER PVcKDSTRIR ITDNMFcAGY KPDEGKRGDA DATA SEQUENCE cEGDSGGPFV MKSPFNNRWY QMGIVSWGEG cDRDGKYGFY THVFRLKKWI DATA SEQUENCE QKVIDQF 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 37 I HA 0.000 nan 4.170 nan 0.000 0.288 37 I C 0.000 176.148 176.117 0.052 0.000 1.063 37 I CA 0.000 61.332 61.300 0.053 0.000 1.566 37 I CB 0.000 38.014 38.000 0.024 0.000 1.214 38 V N 5.127 125.077 119.914 0.060 0.000 2.398 38 V HA 0.475 4.602 4.120 0.011 0.000 0.286 38 V C 0.708 176.835 176.094 0.055 0.000 1.026 38 V CA -0.320 62.013 62.300 0.054 0.000 0.868 38 V CB 1.337 33.193 31.823 0.055 0.000 0.982 38 V HN 0.918 nan 8.190 nan 0.000 0.443 39 E N 2.566 122.792 120.200 0.043 0.000 2.694 39 E HA -0.161 4.195 4.350 0.011 0.000 0.272 39 E C 0.421 177.048 176.600 0.044 0.000 1.040 39 E CA 0.947 57.371 56.400 0.040 0.000 0.809 39 E CB -1.133 28.594 29.700 0.045 0.000 1.389 39 E HN 1.028 nan 8.360 nan 0.000 0.413 40 G N -0.987 107.835 108.800 0.036 0.000 2.782 40 G HA2 0.752 4.719 3.960 0.011 0.000 0.201 40 G HA3 0.752 4.719 3.960 0.011 0.000 0.201 40 G C -0.191 174.717 174.900 0.015 0.000 1.374 40 G CA 0.101 45.218 45.100 0.028 0.000 1.039 40 G HN 0.781 nan 8.290 nan 0.000 0.576 41 S N -1.309 114.392 115.700 0.003 0.000 2.638 41 S HA 0.484 4.961 4.470 0.011 0.000 0.274 41 S C -1.753 172.840 174.600 -0.012 0.000 1.157 41 S CA -0.841 57.359 58.200 0.001 0.000 0.826 41 S CB 1.875 65.079 63.200 0.006 0.000 1.139 41 S HN 0.348 nan 8.310 nan 0.000 0.474 42 D N 1.555 121.954 120.400 -0.002 0.000 2.443 42 D HA 0.521 5.168 4.640 0.011 0.000 0.239 42 D C 0.472 176.780 176.300 0.013 0.000 1.136 42 D CA 0.470 54.471 54.000 0.002 0.000 0.879 42 D CB 0.826 41.647 40.800 0.035 0.000 1.195 42 D HN 0.869 nan 8.370 nan 0.000 0.443 43 A N 2.471 125.301 122.820 0.016 0.000 2.322 43 A HA 0.278 4.605 4.320 0.011 0.000 0.269 43 A C 0.426 178.065 177.584 0.091 0.000 1.094 43 A CA -0.517 51.529 52.037 0.014 0.000 0.807 43 A CB 0.391 19.363 19.000 -0.047 0.000 1.047 43 A HN 0.538 nan 8.150 nan 0.000 0.487 44 E N 0.614 120.812 120.200 -0.004 0.000 2.374 44 E HA 0.220 4.577 4.350 0.011 0.000 0.260 44 E C -0.232 176.302 176.600 -0.108 0.000 1.101 44 E CA -0.605 55.769 56.400 -0.044 0.000 0.907 44 E CB 0.544 30.209 29.700 -0.058 0.000 1.014 44 E HN 0.456 nan 8.360 nan 0.000 0.427 45 I N 1.727 122.176 120.570 -0.201 0.000 2.710 45 I HA -0.055 4.121 4.170 0.011 0.000 0.286 45 I C 1.561 177.619 176.117 -0.098 0.000 1.181 45 I CA 1.066 62.223 61.300 -0.238 0.000 1.430 45 I CB -0.348 37.536 38.000 -0.194 0.000 1.367 45 I HN 0.928 nan 8.210 nan 0.000 0.577 46 G N 5.463 114.239 108.800 -0.040 0.000 2.166 46 G HA2 -0.356 3.611 3.960 0.011 0.000 0.260 46 G HA3 -0.356 3.611 3.960 0.011 0.000 0.260 46 G C 1.057 175.806 174.900 -0.252 0.000 0.986 46 G CA 0.727 45.768 45.100 -0.098 0.000 0.683 46 G HN 0.644 nan 8.290 nan 0.000 0.527 47 M N -0.166 119.284 119.600 -0.249 0.000 2.296 47 M HA 0.111 4.598 4.480 0.011 0.000 0.265 47 M C 0.671 176.616 176.300 -0.592 0.000 1.064 47 M CA 1.752 56.853 55.300 -0.331 0.000 1.109 47 M CB 0.195 32.661 32.600 -0.224 0.000 1.396 47 M HN 0.167 nan 8.290 nan 0.000 0.430 48 S N 0.635 115.941 115.700 -0.656 0.000 2.204 48 S HA 0.276 4.753 4.470 0.011 0.000 0.147 48 S C -1.985 172.002 174.600 -1.022 0.000 1.711 48 S CA -0.960 56.593 58.200 -1.079 0.000 1.274 48 S CB 1.019 63.850 63.200 -0.614 0.000 1.257 48 S HN 0.268 nan 8.310 nan 0.000 0.404 49 P HA -0.022 nan 4.420 nan 0.000 0.230 49 P C 0.602 177.710 177.300 -0.319 0.000 1.158 49 P CA 0.628 63.411 63.100 -0.529 0.000 0.769 49 P CB -0.214 31.253 31.700 -0.389 0.000 0.807 50 W N -0.803 120.480 121.300 -0.028 0.000 3.197 50 W HA 0.402 5.068 4.660 0.010 0.000 0.274 50 W C 0.666 177.203 176.519 0.031 0.000 1.297 50 W CA -0.620 56.719 57.345 -0.009 0.000 1.662 50 W CB -1.464 27.982 29.460 -0.024 0.000 1.106 50 W HN -0.154 nan 8.180 nan 0.000 0.663 51 Q N 2.241 122.052 119.800 0.018 0.000 2.300 51 Q HA 0.309 4.656 4.340 0.011 0.000 0.280 51 Q C -0.709 175.421 176.000 0.217 0.000 1.033 51 Q CA 0.304 56.170 55.803 0.104 0.000 0.903 51 Q CB 0.897 29.573 28.738 -0.102 0.000 1.195 51 Q HN 0.112 nan 8.270 nan 0.000 0.386 52 V N 5.279 125.361 119.914 0.279 0.000 2.914 52 V HA 0.493 4.620 4.120 0.011 0.000 0.314 52 V C -0.456 175.879 176.094 0.401 0.000 1.084 52 V CA -0.955 61.524 62.300 0.299 0.000 0.963 52 V CB 2.004 33.961 31.823 0.224 0.000 1.025 52 V HN 0.954 nan 8.190 nan 0.000 0.432 53 M N 3.986 123.764 119.600 0.296 0.000 2.294 53 M HA 0.582 5.069 4.480 0.011 0.000 0.335 53 M C -1.693 174.695 176.300 0.147 0.000 1.079 53 M CA -0.609 54.822 55.300 0.217 0.000 0.982 53 M CB 1.408 33.906 32.600 -0.169 0.000 1.651 53 M HN 0.589 nan 8.290 nan 0.000 0.437 54 L N 5.415 126.730 121.223 0.154 0.000 2.260 54 L HA 0.419 4.765 4.340 0.011 0.000 0.289 54 L C -1.466 175.470 176.870 0.110 0.000 1.057 54 L CA -0.273 54.628 54.840 0.101 0.000 0.811 54 L CB 0.703 42.798 42.059 0.059 0.000 1.184 54 L HN 0.660 nan 8.230 nan 0.000 0.429 55 F N 4.767 124.664 119.950 -0.089 0.000 2.467 55 F HA 0.437 4.970 4.527 0.010 0.000 0.336 55 F C 0.167 175.879 175.800 -0.146 0.000 1.123 55 F CA -0.673 57.259 58.000 -0.113 0.000 0.964 55 F CB 1.058 39.997 39.000 -0.103 0.000 1.136 55 F HN 0.325 nan 8.300 nan 0.000 0.447 56 R N 5.272 125.359 120.500 -0.687 0.000 2.340 56 R HA 0.157 4.504 4.340 0.011 0.000 0.300 56 R C 1.131 177.119 176.300 -0.519 0.000 1.069 56 R CA -0.085 55.681 56.100 -0.558 0.000 0.984 56 R CB 1.187 31.179 30.300 -0.513 0.000 1.003 56 R HN 0.870 nan 8.270 nan 0.000 0.459 57 K N 0.788 121.040 120.400 -0.246 0.000 2.009 57 K HA -0.098 4.229 4.320 0.011 0.000 0.210 57 K C 0.263 176.791 176.600 -0.119 0.000 1.049 57 K CA 1.696 57.913 56.287 -0.116 0.000 0.929 57 K CB 0.022 32.490 32.500 -0.053 0.000 0.714 57 K HN 0.645 nan 8.250 nan 0.000 0.440 58 S N 1.110 116.742 115.700 -0.113 0.000 2.689 58 S HA 0.311 4.788 4.470 0.011 0.000 0.274 58 S C -2.797 171.766 174.600 -0.062 0.000 1.176 58 S CA -1.547 56.605 58.200 -0.079 0.000 1.014 58 S CB 1.847 65.025 63.200 -0.038 0.000 1.071 58 S HN -0.004 nan 8.310 nan 0.000 0.478 59 P HA 0.201 nan 4.420 nan 0.000 0.276 59 P C -0.773 176.413 177.300 -0.190 0.000 1.230 59 P CA -0.293 62.752 63.100 -0.091 0.000 0.776 59 P CB 0.477 32.140 31.700 -0.062 0.000 0.888 60 Q N 2.505 122.191 119.800 -0.189 0.000 2.244 60 Q HA 0.081 4.428 4.340 0.011 0.000 0.278 60 Q C 0.431 176.155 176.000 -0.459 0.000 1.093 60 Q CA 0.695 56.267 55.803 -0.385 0.000 0.916 60 Q CB 0.098 28.838 28.738 0.004 0.000 1.159 60 Q HN 0.563 nan 8.270 nan 0.000 0.384 61 E N 1.261 120.940 120.200 -0.868 0.000 2.423 61 E HA 0.402 4.759 4.350 0.011 0.000 0.280 61 E C -1.510 174.802 176.600 -0.480 0.000 1.030 61 E CA -1.074 55.055 56.400 -0.452 0.000 0.812 61 E CB 0.777 30.348 29.700 -0.214 0.000 1.313 61 E HN 0.289 nan 8.360 nan 0.000 0.456 62 L N 1.985 123.157 121.223 -0.084 0.000 2.367 62 L HA 0.274 4.621 4.340 0.011 0.000 0.275 62 L C -0.396 176.470 176.870 -0.007 0.000 1.129 62 L CA 0.096 54.958 54.840 0.038 0.000 0.839 62 L CB 0.510 42.630 42.059 0.100 0.000 1.133 62 L HN 0.832 nan 8.230 nan 0.000 0.453 63 L N 3.573 124.790 121.223 -0.011 0.000 2.349 63 L HA 0.279 4.626 4.340 0.011 0.000 0.200 63 L C 0.380 177.296 176.870 0.078 0.000 1.064 63 L CA 0.193 55.032 54.840 -0.002 0.000 0.821 63 L CB 0.247 42.236 42.059 -0.117 0.000 1.027 63 L HN 0.650 nan 8.230 nan 0.000 0.476 64 c N -2.028 116.630 118.600 0.097 0.000 3.249 64 c HA 0.577 5.154 4.570 0.011 0.000 0.350 64 c C 0.251 174.453 174.090 0.186 0.000 1.431 64 c CA -0.943 55.462 56.329 0.126 0.000 1.209 64 c CB 0.923 43.471 42.510 0.062 0.000 1.546 64 c HN 0.431 nan 8.230 nan 0.000 0.450 65 G N -0.078 108.837 108.800 0.191 0.000 2.531 65 G HA2 0.903 4.870 3.960 0.011 0.000 0.313 65 G HA3 0.903 4.870 3.960 0.011 0.000 0.313 65 G C -0.643 174.371 174.900 0.189 0.000 1.238 65 G CA 0.416 45.658 45.100 0.237 0.000 0.994 65 G HN 1.744 nan 8.290 nan 0.000 0.493 66 A N -1.134 121.811 122.820 0.209 0.000 2.483 66 A HA 0.830 5.157 4.320 0.011 0.000 0.294 66 A C -0.496 177.219 177.584 0.218 0.000 1.077 66 A CA 0.203 52.356 52.037 0.194 0.000 0.633 66 A CB 0.916 20.025 19.000 0.181 0.000 1.318 66 A HN 2.173 nan 8.150 nan 0.000 0.455 67 S N -0.713 115.119 115.700 0.219 0.000 2.546 67 S HA 0.687 5.164 4.470 0.011 0.000 0.274 67 S C -1.345 173.394 174.600 0.232 0.000 1.121 67 S CA -0.542 57.805 58.200 0.245 0.000 0.887 67 S CB 1.409 64.741 63.200 0.220 0.000 1.094 67 S HN 1.834 nan 8.310 nan 0.000 0.474 68 L N 3.264 124.639 121.223 0.252 0.000 2.265 68 L HA 0.577 4.924 4.340 0.011 0.000 0.288 68 L C 0.537 177.514 176.870 0.178 0.000 1.058 68 L CA -0.448 54.523 54.840 0.217 0.000 0.809 68 L CB 0.685 42.863 42.059 0.198 0.000 1.179 68 L HN 0.863 nan 8.230 nan 0.000 0.429 69 I N 1.206 121.887 120.570 0.185 0.000 4.018 69 I HA 0.423 4.600 4.170 0.011 0.000 0.337 69 I C 0.364 176.570 176.117 0.148 0.000 1.327 69 I CA 0.219 61.598 61.300 0.132 0.000 1.100 69 I CB 0.048 38.124 38.000 0.127 0.000 1.025 69 I HN 0.596 nan 8.210 nan 0.000 0.396 70 S N 0.581 116.420 115.700 0.232 0.000 2.669 70 S HA 0.148 4.625 4.470 0.011 0.000 0.266 70 S C -0.254 174.583 174.600 0.395 0.000 1.149 70 S CA 0.009 58.390 58.200 0.301 0.000 0.842 70 S CB 0.755 64.145 63.200 0.318 0.000 1.160 70 S HN 0.260 nan 8.310 nan 0.000 0.487 71 D N 0.094 120.736 120.400 0.403 0.000 2.350 71 D HA 0.037 4.684 4.640 0.011 0.000 0.216 71 D C 1.164 177.546 176.300 0.137 0.000 0.968 71 D CA 0.731 54.886 54.000 0.257 0.000 0.894 71 D CB -0.138 40.612 40.800 -0.083 0.000 0.909 71 D HN 0.520 nan 8.370 nan 0.000 0.520 72 R N -1.954 118.622 120.500 0.128 0.000 2.549 72 R HA 0.216 4.563 4.340 0.011 0.000 0.361 72 R C -0.943 175.192 176.300 -0.276 0.000 0.969 72 R CA -0.423 55.626 56.100 -0.084 0.000 1.158 72 R CB 0.629 30.817 30.300 -0.186 0.000 1.456 72 R HN 0.055 nan 8.270 nan 0.000 0.540 73 W N 0.280 121.643 121.300 0.105 0.000 2.739 73 W HA 0.482 5.148 4.660 0.010 0.000 0.331 73 W C -0.609 175.978 176.519 0.114 0.000 1.049 73 W CA -0.660 56.745 57.345 0.099 0.000 1.234 73 W CB 1.762 31.264 29.460 0.071 0.000 1.404 73 W HN -0.357 nan 8.180 nan 0.000 0.477 74 V N 4.634 124.758 119.914 0.351 0.000 2.555 74 V HA 0.470 4.597 4.120 0.011 0.000 0.302 74 V C -0.871 175.398 176.094 0.290 0.000 1.038 74 V CA -1.077 61.386 62.300 0.272 0.000 0.887 74 V CB 1.665 33.607 31.823 0.198 0.000 0.991 74 V HN 0.346 nan 8.190 nan 0.000 0.434 75 L N 4.096 125.468 121.223 0.248 0.000 2.317 75 L HA 0.878 5.225 4.340 0.011 0.000 0.281 75 L C -0.076 176.916 176.870 0.204 0.000 1.024 75 L CA 0.875 55.857 54.840 0.237 0.000 0.810 75 L CB 1.882 44.070 42.059 0.215 0.000 1.240 75 L HN 0.865 nan 8.230 nan 0.000 0.427 76 T N 2.731 117.398 114.554 0.189 0.000 2.671 76 T HA 0.804 5.160 4.350 0.011 0.000 0.300 76 T C -1.485 173.267 174.700 0.086 0.000 1.238 76 T CA -0.046 62.134 62.100 0.133 0.000 1.020 76 T CB 1.163 70.097 68.868 0.110 0.000 1.503 76 T HN 0.842 nan 8.240 nan 0.000 0.497 77 A N 0.710 123.530 122.820 0.001 0.000 2.301 77 A HA 0.725 5.052 4.320 0.011 0.000 0.298 77 A C 1.451 178.927 177.584 -0.180 0.000 1.185 77 A CA 0.248 52.235 52.037 -0.083 0.000 0.830 77 A CB 0.371 19.273 19.000 -0.164 0.000 1.112 77 A HN 1.193 nan 8.150 nan 0.000 0.508 78 A N 1.510 124.180 122.820 -0.249 0.000 1.940 78 A HA -0.193 4.134 4.320 0.011 0.000 0.219 78 A C 1.806 179.183 177.584 -0.345 0.000 1.176 78 A CA 1.864 53.648 52.037 -0.422 0.000 0.631 78 A CB -1.048 17.361 19.000 -0.984 0.000 0.814 78 A HN 1.119 nan 8.150 nan 0.000 0.446 79 H N -1.864 117.062 119.070 -0.240 0.000 2.545 79 H HA -0.065 4.498 4.556 0.012 0.000 0.282 79 H C 1.682 177.026 175.328 0.026 0.000 1.020 79 H CA 1.260 57.308 56.048 -0.000 0.000 1.243 79 H CB -0.607 29.135 29.762 -0.033 0.000 1.377 79 H HN 0.427 nan 8.280 nan 0.000 0.581 80 c N 0.708 119.112 118.600 -0.327 0.000 2.446 80 c HA 0.073 4.650 4.570 0.011 0.000 0.279 80 c C 2.736 176.916 174.090 0.149 0.000 1.366 80 c CA 0.351 56.610 56.329 -0.117 0.000 1.763 80 c CB -0.629 41.798 42.510 -0.138 0.000 1.929 80 c HN 0.555 nan 8.230 nan 0.000 0.509 81 L N -1.612 119.688 121.223 0.128 0.000 2.467 81 L HA 0.326 4.673 4.340 0.011 0.000 0.213 81 L C 0.165 177.126 176.870 0.152 0.000 1.053 81 L CA 0.367 55.355 54.840 0.247 0.000 0.847 81 L CB -0.102 42.049 42.059 0.153 0.000 1.075 81 L HN 0.112 nan 8.230 nan 0.000 0.479 82 L N -0.158 121.134 121.223 0.115 0.000 2.372 82 L HA 0.465 4.812 4.340 0.011 0.000 0.274 82 L C -1.756 175.241 176.870 0.212 0.000 0.988 82 L CA -0.433 54.459 54.840 0.088 0.000 0.833 82 L CB 1.461 43.585 42.059 0.110 0.000 1.236 82 L HN -0.001 nan 8.230 nan 0.000 0.410 83 Y N 7.236 127.443 120.300 -0.155 0.000 2.477 83 Y HA 0.410 4.966 4.550 0.011 0.000 0.332 83 Y C -2.402 173.292 175.900 -0.343 0.000 1.151 83 Y CA -1.816 56.143 58.100 -0.236 0.000 1.349 83 Y CB 1.185 39.556 38.460 -0.148 0.000 1.108 83 Y HN 0.507 nan 8.280 nan 0.000 0.567 84 P HA -0.127 nan 4.420 nan 0.000 0.217 84 P C -1.481 175.500 177.300 -0.532 0.000 1.151 84 P CA 1.693 64.331 63.100 -0.770 0.000 0.849 84 P CB -0.416 30.540 31.700 -1.240 0.000 0.787 85 P HA -0.113 nan 4.420 nan 0.000 0.221 85 P C 0.368 177.710 177.300 0.069 0.000 1.145 85 P CA 1.219 64.118 63.100 -0.335 0.000 0.795 85 P CB -0.354 31.045 31.700 -0.501 0.000 0.775 86 W N -0.553 120.616 121.300 -0.217 0.000 2.966 86 W HA 0.232 4.899 4.660 0.011 0.000 0.406 86 W C 0.045 176.511 176.519 -0.088 0.000 1.027 86 W CA -0.826 56.501 57.345 -0.030 0.000 1.930 86 W CB -1.041 28.519 29.460 0.166 0.000 1.144 86 W HN 0.014 nan 8.180 nan 0.000 0.626 87 D N 0.593 121.004 120.400 0.019 0.000 2.811 87 D HA -0.233 4.414 4.640 0.011 0.000 0.231 87 D C 0.320 176.548 176.300 -0.120 0.000 1.157 87 D CA 1.060 55.014 54.000 -0.076 0.000 0.716 87 D CB -0.853 39.917 40.800 -0.051 0.000 1.077 87 D HN 0.282 nan 8.370 nan 0.000 0.428 88 K N 1.209 121.540 120.400 -0.115 0.000 2.234 88 K HA 0.292 4.619 4.320 0.011 0.000 0.277 88 K C -0.245 176.156 176.600 -0.332 0.000 1.038 88 K CA -0.476 55.659 56.287 -0.253 0.000 0.888 88 K CB 0.732 33.211 32.500 -0.036 0.000 1.091 88 K HN -0.094 nan 8.250 nan 0.000 0.467 89 N N 5.234 123.630 118.700 -0.507 0.000 2.824 89 N HA 0.161 4.908 4.740 0.011 0.000 0.224 89 N C -1.854 173.495 175.510 -0.269 0.000 1.418 89 N CA -0.455 52.410 53.050 -0.308 0.000 0.743 89 N CB 0.008 38.371 38.487 -0.207 0.000 1.395 89 N HN 0.314 nan 8.380 nan 0.000 0.548 90 F N 0.683 120.634 119.950 0.002 0.000 2.399 90 F HA 0.406 4.940 4.527 0.011 0.000 0.342 90 F C 1.700 177.493 175.800 -0.010 0.000 1.106 90 F CA -0.147 57.851 58.000 -0.003 0.000 1.196 90 F CB 0.924 39.925 39.000 0.002 0.000 1.163 90 F HN 0.095 nan 8.300 nan 0.000 0.547 91 T N -1.128 113.542 114.554 0.192 0.000 2.938 91 T HA 0.340 4.697 4.350 0.011 0.000 0.285 91 T C 0.864 175.600 174.700 0.060 0.000 1.028 91 T CA -0.760 61.391 62.100 0.085 0.000 1.005 91 T CB 1.289 70.183 68.868 0.043 0.000 1.157 91 T HN 0.439 nan 8.240 nan 0.000 0.550 92 E N 0.633 120.841 120.200 0.013 0.000 2.114 92 E HA -0.166 4.191 4.350 0.011 0.000 0.199 92 E C 1.692 178.292 176.600 -0.001 0.000 1.008 92 E CA 1.490 57.886 56.400 -0.006 0.000 0.810 92 E CB -0.395 29.285 29.700 -0.033 0.000 0.739 92 E HN 0.546 nan 8.360 nan 0.000 0.456 93 N N 0.252 118.956 118.700 0.006 0.000 2.515 93 N HA -0.061 4.686 4.740 0.011 0.000 0.185 93 N C 0.317 175.831 175.510 0.008 0.000 1.109 93 N CA 0.526 53.579 53.050 0.004 0.000 0.903 93 N CB 0.180 38.671 38.487 0.006 0.000 0.969 93 N HN 0.116 nan 8.380 nan 0.000 0.450 94 D N -0.277 120.137 120.400 0.022 0.000 2.323 94 D HA 0.052 4.699 4.640 0.011 0.000 0.209 94 D C 0.619 176.866 176.300 -0.087 0.000 0.973 94 D CA 0.457 54.465 54.000 0.013 0.000 0.874 94 D CB 0.423 41.305 40.800 0.138 0.000 0.930 94 D HN 0.263 nan 8.370 nan 0.000 0.521 95 L N -2.463 118.712 121.223 -0.081 0.000 2.397 95 L HA 0.598 4.945 4.340 0.011 0.000 0.251 95 L C -1.009 175.847 176.870 -0.024 0.000 1.064 95 L CA -0.983 53.793 54.840 -0.106 0.000 0.859 95 L CB 1.608 43.551 42.059 -0.193 0.000 1.468 95 L HN -0.309 nan 8.230 nan 0.000 0.411 96 L N 0.534 121.770 121.223 0.023 0.000 2.354 96 L HA 0.692 5.039 4.340 0.011 0.000 0.264 96 L C -0.796 176.123 176.870 0.083 0.000 1.008 96 L CA -0.981 53.899 54.840 0.066 0.000 0.819 96 L CB 2.663 44.792 42.059 0.116 0.000 1.339 96 L HN 0.301 nan 8.230 nan 0.000 0.420 97 V N 2.242 122.195 119.914 0.063 0.000 2.384 97 V HA 0.455 4.582 4.120 0.011 0.000 0.287 97 V C -0.339 175.788 176.094 0.054 0.000 1.020 97 V CA -0.446 61.897 62.300 0.072 0.000 0.850 97 V CB 1.710 33.576 31.823 0.072 0.000 0.987 97 V HN 0.637 nan 8.190 nan 0.000 0.436 98 R N 5.930 126.454 120.500 0.040 0.000 2.310 98 R HA 0.666 5.013 4.340 0.011 0.000 0.324 98 R C -1.047 175.278 176.300 0.040 0.000 0.955 98 R CA -0.390 55.704 56.100 -0.010 0.000 0.830 98 R CB 1.628 31.845 30.300 -0.138 0.000 1.154 98 R HN 0.594 nan 8.270 nan 0.000 0.458 99 I N 0.618 121.224 120.570 0.061 0.000 2.493 99 I HA 0.433 4.609 4.170 0.011 0.000 0.298 99 I C 1.049 177.220 176.117 0.091 0.000 0.998 99 I CA -0.582 60.781 61.300 0.105 0.000 1.137 99 I CB 2.056 40.131 38.000 0.124 0.000 1.310 99 I HN 0.868 nan 8.210 nan 0.000 0.445 100 G N 3.296 112.168 108.800 0.120 0.000 2.141 100 G HA2 -0.214 3.753 3.960 0.011 0.000 0.242 100 G HA3 -0.214 3.753 3.960 0.011 0.000 0.242 100 G C 0.158 175.101 174.900 0.073 0.000 0.982 100 G CA -0.347 44.820 45.100 0.111 0.000 0.662 100 G HN 0.601 nan 8.290 nan 0.000 0.527 101 K N -1.193 119.283 120.400 0.128 0.000 2.138 101 K HA 0.551 4.877 4.320 0.011 0.000 0.251 101 K C 0.794 177.600 176.600 0.343 0.000 1.015 101 K CA 0.024 56.391 56.287 0.134 0.000 0.917 101 K CB 0.998 33.490 32.500 -0.012 0.000 1.021 101 K HN 0.370 nan 8.250 nan 0.000 0.485 102 H N -0.671 118.499 119.070 0.167 0.000 2.006 102 H HA 0.074 4.637 4.556 0.011 0.000 0.189 102 H C 0.010 175.517 175.328 0.299 0.000 0.887 102 H CA 0.204 56.378 56.048 0.209 0.000 0.958 102 H CB 0.336 30.114 29.762 0.028 0.000 1.163 102 H HN 0.471 nan 8.280 nan 0.000 0.364 103 S N 0.873 116.616 115.700 0.072 0.000 2.548 103 S HA 0.123 4.599 4.470 0.011 0.000 0.277 103 S C 1.416 175.935 174.600 -0.135 0.000 1.315 103 S CA -0.324 57.859 58.200 -0.028 0.000 1.050 103 S CB 1.275 64.461 63.200 -0.024 0.000 0.918 103 S HN 0.572 nan 8.310 nan 0.000 0.497 104 R N 2.244 122.652 120.500 -0.153 0.000 2.075 104 R HA -0.068 4.279 4.340 0.011 0.000 0.232 104 R C 1.794 177.895 176.300 -0.331 0.000 1.126 104 R CA 2.088 57.924 56.100 -0.440 0.000 0.963 104 R CB -0.712 29.502 30.300 -0.143 0.000 0.858 104 R HN 0.857 nan 8.270 nan 0.000 0.435 105 T N -2.368 112.087 114.554 -0.165 0.000 2.990 105 T HA 0.212 4.568 4.350 0.011 0.000 0.249 105 T C 1.050 175.688 174.700 -0.104 0.000 1.039 105 T CA -0.473 61.559 62.100 -0.113 0.000 1.036 105 T CB 0.066 68.909 68.868 -0.042 0.000 0.994 105 T HN -0.032 nan 8.240 nan 0.000 0.489 106 R N 1.133 121.574 120.500 -0.098 0.000 2.539 106 R HA 0.192 4.539 4.340 0.011 0.000 0.275 106 R C -1.083 175.174 176.300 -0.071 0.000 1.077 106 R CA -0.564 55.498 56.100 -0.064 0.000 1.097 106 R CB 0.283 30.548 30.300 -0.058 0.000 1.018 106 R HN 0.422 nan 8.270 nan 0.000 0.483 107 Y N 3.138 123.353 120.300 -0.143 0.000 2.556 107 Y HA 0.099 4.656 4.550 0.011 0.000 0.352 107 Y C -0.408 175.419 175.900 -0.121 0.000 1.006 107 Y CA -0.326 57.680 58.100 -0.157 0.000 1.277 107 Y CB 0.330 38.711 38.460 -0.132 0.000 1.136 107 Y HN 0.549 nan 8.280 nan 0.000 0.523 108 E N 6.289 126.183 120.200 -0.510 0.000 1.842 108 E HA 0.034 4.391 4.350 0.011 0.000 0.278 108 E C 0.037 176.251 176.600 -0.644 0.000 1.171 108 E CA -0.182 55.938 56.400 -0.466 0.000 1.127 108 E CB -0.035 29.485 29.700 -0.299 0.000 1.100 108 E HN 0.551 nan 8.360 nan 0.000 0.456 109 R N 2.055 122.124 120.500 -0.720 0.000 2.566 109 R HA -0.155 4.192 4.340 0.011 0.000 0.273 109 R C 0.227 176.353 176.300 -0.290 0.000 0.981 109 R CA 0.539 56.316 56.100 -0.538 0.000 1.091 109 R CB 0.120 30.282 30.300 -0.232 0.000 0.924 109 R HN 0.475 nan 8.270 nan 0.000 0.411 110 N N 1.492 120.076 118.700 -0.194 0.000 2.857 110 N HA -0.262 4.485 4.740 0.011 0.000 0.242 110 N C 0.220 175.671 175.510 -0.098 0.000 0.983 110 N CA 1.980 54.971 53.050 -0.098 0.000 0.934 110 N CB -0.936 37.513 38.487 -0.063 0.000 1.115 110 N HN 0.598 nan 8.380 nan 0.000 0.593 111 I N -0.064 120.395 120.570 -0.184 0.000 3.393 111 I HA 0.014 4.191 4.170 0.011 0.000 0.250 111 I C 1.068 177.111 176.117 -0.122 0.000 1.122 111 I CA -0.084 61.097 61.300 -0.198 0.000 1.484 111 I CB 0.045 37.813 38.000 -0.386 0.000 1.468 111 I HN 0.143 nan 8.210 nan 0.000 0.461 112 E N 2.875 122.968 120.200 -0.178 0.000 2.349 112 E HA 0.260 4.616 4.350 0.011 0.000 0.262 112 E C -0.787 175.791 176.600 -0.037 0.000 1.088 112 E CA -0.520 55.822 56.400 -0.097 0.000 0.899 112 E CB 0.935 30.551 29.700 -0.140 0.000 1.044 112 E HN -0.065 nan 8.360 nan 0.000 0.420 113 K N 2.496 122.909 120.400 0.020 0.000 2.345 113 K HA 0.454 4.781 4.320 0.011 0.000 0.255 113 K C -0.663 175.967 176.600 0.050 0.000 0.934 113 K CA -0.634 55.683 56.287 0.050 0.000 0.801 113 K CB 1.686 34.227 32.500 0.068 0.000 1.137 113 K HN 0.570 nan 8.250 nan 0.000 0.424 114 I N 1.797 122.401 120.570 0.056 0.000 2.354 114 I HA 0.260 4.437 4.170 0.011 0.000 0.292 114 I C -0.039 176.097 176.117 0.032 0.000 0.989 114 I CA -0.475 60.847 61.300 0.036 0.000 1.188 114 I CB 1.725 39.741 38.000 0.027 0.000 1.342 114 I HN 0.332 nan 8.210 nan 0.000 0.457 115 S N 6.479 122.198 115.700 0.031 0.000 2.568 115 S HA 0.642 5.119 4.470 0.011 0.000 0.302 115 S C -0.351 174.258 174.600 0.015 0.000 1.082 115 S CA -0.791 57.422 58.200 0.022 0.000 1.009 115 S CB 2.216 65.431 63.200 0.025 0.000 1.069 115 S HN 0.474 nan 8.310 nan 0.000 0.500 116 M N 1.974 121.574 119.600 0.002 0.000 2.444 116 M HA 0.474 4.961 4.480 0.011 0.000 0.319 116 M C -1.097 175.192 176.300 -0.018 0.000 1.183 116 M CA -0.527 54.770 55.300 -0.005 0.000 1.032 116 M CB 0.777 33.371 32.600 -0.010 0.000 1.569 116 M HN 0.434 nan 8.290 nan 0.000 0.468 117 L N 0.995 122.205 121.223 -0.020 0.000 2.325 117 L HA 0.293 4.639 4.340 0.011 0.000 0.279 117 L C 1.061 177.901 176.870 -0.051 0.000 1.054 117 L CA -0.085 54.733 54.840 -0.037 0.000 0.804 117 L CB 1.166 43.212 42.059 -0.023 0.000 1.200 117 L HN 0.797 nan 8.230 nan 0.000 0.436 118 E N 1.398 121.552 120.200 -0.077 0.000 2.162 118 E HA 0.061 4.418 4.350 0.011 0.000 0.193 118 E C -0.153 176.394 176.600 -0.089 0.000 0.953 118 E CA 0.501 56.856 56.400 -0.075 0.000 0.849 118 E CB 0.746 30.395 29.700 -0.085 0.000 0.810 118 E HN 0.423 nan 8.360 nan 0.000 0.470 119 K N 0.106 120.438 120.400 -0.114 0.000 2.557 119 K HA 0.428 4.755 4.320 0.011 0.000 0.261 119 K C -1.757 174.716 176.600 -0.211 0.000 0.932 119 K CA -0.322 55.841 56.287 -0.206 0.000 0.829 119 K CB 1.613 33.950 32.500 -0.271 0.000 1.358 119 K HN -0.029 nan 8.250 nan 0.000 0.430 120 I N 3.873 124.261 120.570 -0.303 0.000 2.441 120 I HA 0.407 4.584 4.170 0.011 0.000 0.295 120 I C -1.010 174.909 176.117 -0.329 0.000 0.994 120 I CA -0.865 60.348 61.300 -0.144 0.000 1.144 120 I CB 1.166 39.144 38.000 -0.037 0.000 1.314 120 I HN 0.523 nan 8.210 nan 0.000 0.445 121 Y N 6.289 126.688 120.300 0.165 0.000 2.326 121 Y HA 0.549 5.104 4.550 0.008 0.000 0.331 121 Y C -0.232 175.887 175.900 0.365 0.000 0.962 121 Y CA -0.563 57.673 58.100 0.226 0.000 1.167 121 Y CB 1.394 39.980 38.460 0.211 0.000 1.148 121 Y HN 0.328 nan 8.280 nan 0.000 0.463 122 I N 3.062 123.862 120.570 0.384 0.000 2.437 122 I HA 0.186 4.363 4.170 0.011 0.000 0.298 122 I C 0.273 176.504 176.117 0.191 0.000 0.984 122 I CA -0.902 60.550 61.300 0.252 0.000 1.214 122 I CB 0.887 38.982 38.000 0.159 0.000 1.365 122 I HN 0.599 nan 8.210 nan 0.000 0.469 123 H N 8.074 126.977 119.070 -0.279 0.000 3.070 123 H HA 0.027 4.590 4.556 0.012 0.000 0.313 123 H C -1.643 173.598 175.328 -0.145 0.000 0.997 123 H CA -1.012 54.647 56.048 -0.648 0.000 1.438 123 H CB 1.235 30.502 29.762 -0.824 0.000 1.455 123 H HN 0.364 nan 8.280 nan 0.000 0.575 124 P HA -0.150 nan 4.420 nan 0.000 0.218 124 P C 0.521 177.940 177.300 0.199 0.000 1.146 124 P CA 1.362 64.515 63.100 0.088 0.000 0.813 124 P CB 0.292 32.008 31.700 0.027 0.000 0.778 125 R N -1.357 119.389 120.500 0.411 0.000 2.633 125 R HA 0.128 4.475 4.340 0.011 0.000 0.348 125 R C 0.133 176.485 176.300 0.086 0.000 1.100 125 R CA -0.749 55.470 56.100 0.199 0.000 1.068 125 R CB -0.424 29.961 30.300 0.141 0.000 1.351 125 R HN 0.184 nan 8.270 nan 0.000 0.575 126 Y N 2.127 122.445 120.300 0.030 0.000 2.650 126 Y HA -0.002 4.555 4.550 0.011 0.000 0.331 126 Y C 0.059 175.957 175.900 -0.004 0.000 1.165 126 Y CA -0.703 57.394 58.100 -0.006 0.000 1.473 126 Y CB 0.160 38.683 38.460 0.104 0.000 1.224 126 Y HN -0.087 nan 8.280 nan 0.000 0.533 127 N N 8.459 127.015 118.700 -0.240 0.000 2.918 127 N HA 0.022 4.769 4.740 0.011 0.000 0.247 127 N C 0.644 175.814 175.510 -0.568 0.000 1.117 127 N CA -0.427 52.351 53.050 -0.453 0.000 1.005 127 N CB -0.276 38.040 38.487 -0.284 0.000 1.297 127 N HN 0.910 nan 8.380 nan 0.000 0.513 128 W N 2.817 123.623 121.300 -0.823 0.000 2.678 128 W HA 0.050 4.717 4.660 0.011 0.000 0.256 128 W C 0.642 176.968 176.519 -0.322 0.000 1.280 128 W CA -0.211 56.787 57.345 -0.580 0.000 1.345 128 W CB -0.344 28.753 29.460 -0.605 0.000 1.118 128 W HN 0.280 nan 8.180 nan 0.000 0.629 129 R N 0.778 120.832 120.500 -0.743 0.000 2.148 129 R HA -0.032 4.315 4.340 0.011 0.000 0.223 129 R C 2.031 178.140 176.300 -0.317 0.000 1.088 129 R CA 1.578 57.337 56.100 -0.569 0.000 0.985 129 R CB -0.147 29.669 30.300 -0.806 0.000 0.880 129 R HN 0.325 nan 8.270 nan 0.000 0.451 130 E N 0.516 120.523 120.200 -0.321 0.000 2.476 130 E HA -0.035 4.322 4.350 0.011 0.000 0.193 130 E C 0.249 176.677 176.600 -0.287 0.000 0.966 130 E CA 0.432 56.675 56.400 -0.261 0.000 1.114 130 E CB 0.473 30.027 29.700 -0.244 0.000 1.151 130 E HN 0.294 nan 8.360 nan 0.000 0.487 131 N N 0.463 118.981 118.700 -0.303 0.000 2.184 131 N HA 0.110 4.857 4.740 0.011 0.000 0.234 131 N C -0.002 175.267 175.510 -0.401 0.000 1.282 131 N CA -0.093 52.712 53.050 -0.408 0.000 0.877 131 N CB 0.360 38.662 38.487 -0.308 0.000 1.184 131 N HN 0.286 nan 8.380 nan 0.000 0.510 132 L N -0.018 121.057 121.223 -0.247 0.000 3.865 132 L HA -0.236 4.111 4.340 0.011 0.000 0.408 132 L C -0.598 176.317 176.870 0.075 0.000 1.209 132 L CA 0.668 55.487 54.840 -0.035 0.000 0.940 132 L CB -1.684 40.306 42.059 -0.116 0.000 1.971 132 L HN 0.297 nan 8.230 nan 0.000 0.899 133 D N 1.285 121.681 120.400 -0.007 0.000 2.424 133 D HA 0.224 4.871 4.640 0.011 0.000 0.244 133 D C 0.934 177.251 176.300 0.027 0.000 1.134 133 D CA 0.378 54.382 54.000 0.006 0.000 0.881 133 D CB 0.457 41.219 40.800 -0.063 0.000 1.191 133 D HN 0.207 nan 8.370 nan 0.000 0.445 134 R N 1.797 122.287 120.500 -0.016 0.000 3.332 134 R HA -0.200 4.147 4.340 0.011 0.000 0.263 134 R C -0.839 175.459 176.300 -0.004 0.000 1.053 134 R CA 0.456 56.474 56.100 -0.137 0.000 0.705 134 R CB -1.672 28.343 30.300 -0.475 0.000 1.166 134 R HN 0.474 nan 8.270 nan 0.000 0.427 135 D N 1.448 121.904 120.400 0.094 0.000 2.498 135 D HA 0.339 4.986 4.640 0.011 0.000 0.229 135 D C -0.157 176.132 176.300 -0.018 0.000 1.188 135 D CA 0.193 54.231 54.000 0.064 0.000 1.028 135 D CB 0.143 41.073 40.800 0.216 0.000 1.087 135 D HN 0.392 nan 8.370 nan 0.000 0.510 136 I N 1.130 121.637 120.570 -0.106 0.000 2.841 136 I HA 0.671 4.848 4.170 0.011 0.000 0.298 136 I C -1.891 174.236 176.117 0.017 0.000 1.304 136 I CA -0.577 60.724 61.300 0.002 0.000 1.019 136 I CB 1.759 39.804 38.000 0.076 0.000 1.282 136 I HN 0.296 nan 8.210 nan 0.000 0.432 137 A N 6.873 129.806 122.820 0.188 0.000 2.594 137 A HA 0.814 5.141 4.320 0.011 0.000 0.295 137 A C -2.167 175.669 177.584 0.421 0.000 1.071 137 A CA -0.524 51.705 52.037 0.320 0.000 0.685 137 A CB 1.745 20.842 19.000 0.162 0.000 1.285 137 A HN 0.632 nan 8.150 nan 0.000 0.405 138 L N 1.184 122.723 121.223 0.527 0.000 2.342 138 L HA 0.721 5.068 4.340 0.011 0.000 0.271 138 L C -0.517 176.658 176.870 0.509 0.000 1.008 138 L CA -0.368 54.765 54.840 0.489 0.000 0.818 138 L CB 2.046 44.338 42.059 0.389 0.000 1.296 138 L HN 0.764 nan 8.230 nan 0.000 0.427 139 M N 3.296 123.163 119.600 0.444 0.000 2.263 139 M HA 0.387 4.874 4.480 0.011 0.000 0.295 139 M C -0.865 175.482 176.300 0.077 0.000 1.028 139 M CA -0.519 54.933 55.300 0.254 0.000 0.921 139 M CB 2.386 35.079 32.600 0.155 0.000 1.601 139 M HN 0.349 nan 8.290 nan 0.000 0.440 140 K N 4.232 124.536 120.400 -0.160 0.000 2.234 140 K HA 0.549 4.876 4.320 0.011 0.000 0.277 140 K C -0.981 175.420 176.600 -0.331 0.000 1.038 140 K CA -0.439 55.465 56.287 -0.638 0.000 0.888 140 K CB 0.893 32.944 32.500 -0.749 0.000 1.091 140 K HN 0.733 nan 8.250 nan 0.000 0.467 141 L N 4.328 125.362 121.223 -0.315 0.000 2.439 141 L HA 0.083 4.430 4.340 0.011 0.000 0.269 141 L C 1.624 178.403 176.870 -0.151 0.000 1.179 141 L CA -0.042 54.702 54.840 -0.160 0.000 0.828 141 L CB 0.565 42.562 42.059 -0.103 0.000 1.106 141 L HN 0.766 nan 8.230 nan 0.000 0.467 142 K N 1.207 121.554 120.400 -0.089 0.000 2.097 142 K HA -0.033 4.294 4.320 0.011 0.000 0.206 142 K C 0.071 176.634 176.600 -0.062 0.000 1.049 142 K CA 1.437 57.683 56.287 -0.068 0.000 0.933 142 K CB 0.289 32.764 32.500 -0.042 0.000 0.717 142 K HN 0.472 nan 8.250 nan 0.000 0.442 143 K N 0.251 120.619 120.400 -0.054 0.000 2.469 143 K HA 0.325 4.652 4.320 0.011 0.000 0.254 143 K C -2.785 173.788 176.600 -0.045 0.000 0.939 143 K CA -2.286 53.974 56.287 -0.045 0.000 0.812 143 K CB 2.112 34.596 32.500 -0.028 0.000 1.301 143 K HN -0.209 nan 8.250 nan 0.000 0.433 144 P HA 0.006 nan 4.420 nan 0.000 0.269 144 P C -0.811 176.468 177.300 -0.036 0.000 1.209 144 P CA -0.484 62.587 63.100 -0.048 0.000 0.776 144 P CB 0.629 32.286 31.700 -0.072 0.000 0.876 145 V N 2.044 121.955 119.914 -0.006 0.000 2.532 145 V HA 0.650 4.777 4.120 0.011 0.000 0.295 145 V C -0.182 175.891 176.094 -0.035 0.000 1.041 145 V CA -0.814 61.505 62.300 0.032 0.000 0.926 145 V CB 1.124 33.021 31.823 0.123 0.000 0.992 145 V HN 0.708 nan 8.190 nan 0.000 0.457 146 A N 5.974 128.787 122.820 -0.011 0.000 2.354 146 A HA 0.663 4.989 4.320 0.011 0.000 0.269 146 A C -0.402 177.268 177.584 0.142 0.000 1.109 146 A CA -0.305 51.696 52.037 -0.061 0.000 0.800 146 A CB 0.056 19.048 19.000 -0.012 0.000 1.045 146 A HN 0.678 nan 8.150 nan 0.000 0.489 147 F N 1.095 121.080 119.950 0.058 0.000 2.403 147 F HA 0.579 5.114 4.527 0.014 0.000 0.320 147 F C 1.305 177.148 175.800 0.072 0.000 1.176 147 F CA -0.136 57.914 58.000 0.083 0.000 1.206 147 F CB 1.007 40.074 39.000 0.111 0.000 1.235 147 F HN 0.822 nan 8.300 nan 0.000 0.565 148 S N -0.895 114.969 115.700 0.274 0.000 2.724 148 S HA 0.281 4.758 4.470 0.011 0.000 0.278 148 S C -0.063 174.505 174.600 -0.054 0.000 1.190 148 S CA -0.729 57.529 58.200 0.098 0.000 0.860 148 S CB 1.030 64.297 63.200 0.112 0.000 1.206 148 S HN 0.332 nan 8.310 nan 0.000 0.507 149 D N 0.065 120.288 120.400 -0.295 0.000 2.263 149 D HA 0.050 4.697 4.640 0.011 0.000 0.208 149 D C 0.841 176.772 176.300 -0.615 0.000 0.971 149 D CA 1.556 55.225 54.000 -0.552 0.000 0.867 149 D CB -0.281 39.996 40.800 -0.872 0.000 0.929 149 D HN 0.626 nan 8.370 nan 0.000 0.492 150 Y N -0.724 119.552 120.300 -0.039 0.000 2.444 150 Y HA 0.348 4.905 4.550 0.011 0.000 0.249 150 Y C 0.754 176.626 175.900 -0.047 0.000 1.134 150 Y CA -0.238 57.823 58.100 -0.065 0.000 1.261 150 Y CB 0.922 39.353 38.460 -0.048 0.000 1.143 150 Y HN -0.217 nan 8.280 nan 0.000 0.523 151 I N 0.603 121.234 120.570 0.101 0.000 2.439 151 I HA 0.345 4.522 4.170 0.011 0.000 0.283 151 I C -1.318 174.822 176.117 0.038 0.000 1.023 151 I CA -0.533 60.830 61.300 0.105 0.000 1.100 151 I CB 1.500 39.620 38.000 0.200 0.000 1.238 151 I HN 0.062 nan 8.210 nan 0.000 0.445 152 H N 7.189 126.136 119.070 -0.206 0.000 3.087 152 H HA 0.387 4.950 4.556 0.012 0.000 0.348 152 H C -2.894 172.341 175.328 -0.154 0.000 1.092 152 H CA -0.957 54.857 56.048 -0.390 0.000 1.285 152 H CB 2.991 32.630 29.762 -0.206 0.000 1.875 152 H HN 0.226 nan 8.280 nan 0.000 0.512 153 P HA 0.085 nan 4.420 nan 0.000 0.274 153 P C -0.518 176.807 177.300 0.043 0.000 1.231 153 P CA -0.261 62.743 63.100 -0.159 0.000 0.790 153 P CB 1.552 33.105 31.700 -0.245 0.000 0.951 154 V N 2.372 122.265 119.914 -0.035 0.000 2.837 154 V HA 0.259 4.386 4.120 0.011 0.000 0.310 154 V C -0.088 175.834 176.094 -0.287 0.000 1.059 154 V CA -0.474 61.554 62.300 -0.453 0.000 1.004 154 V CB 1.313 32.596 31.823 -0.901 0.000 1.045 154 V HN 0.693 nan 8.190 nan 0.000 0.465 155 C N 5.367 124.440 119.300 -0.379 0.000 2.459 155 C HA 0.520 4.986 4.460 0.011 0.000 0.374 155 C C -0.097 174.850 174.990 -0.072 0.000 1.241 155 C CA -0.835 58.008 59.018 -0.292 0.000 2.352 155 C CB 0.488 27.799 27.740 -0.716 0.000 2.490 155 C HN 0.636 nan 8.230 nan 0.000 0.583 156 L N 4.863 126.137 121.223 0.086 0.000 2.307 156 L HA 0.519 4.866 4.340 0.011 0.000 0.282 156 L C -1.691 175.396 176.870 0.361 0.000 1.051 156 L CA -1.914 53.045 54.840 0.198 0.000 0.804 156 L CB 0.671 42.816 42.059 0.144 0.000 1.197 156 L HN 0.497 nan 8.230 nan 0.000 0.431 157 P HA 0.208 nan 4.420 nan 0.000 0.274 157 P C -1.363 176.039 177.300 0.170 0.000 1.237 157 P CA -0.433 62.784 63.100 0.194 0.000 0.793 157 P CB 0.848 32.586 31.700 0.064 0.000 0.977 158 D N -0.775 119.596 120.400 -0.049 0.000 2.326 158 D HA 0.278 4.924 4.640 0.011 0.000 0.248 158 D C 1.344 177.383 176.300 -0.434 0.000 1.001 158 D CA -0.987 52.993 54.000 -0.033 0.000 0.961 158 D CB 1.118 41.899 40.800 -0.032 0.000 1.183 158 D HN 0.105 nan 8.370 nan 0.000 0.502 159 R N 0.046 120.277 120.500 -0.448 0.000 2.119 159 R HA -0.228 4.118 4.340 0.011 0.000 0.246 159 R C 1.076 177.049 176.300 -0.545 0.000 1.146 159 R CA 1.763 57.368 56.100 -0.825 0.000 0.962 159 R CB -0.196 30.004 30.300 -0.166 0.000 0.863 159 R HN 0.589 nan 8.270 nan 0.000 0.442 160 E N -0.896 119.104 120.200 -0.334 0.000 2.072 160 E HA -0.079 4.278 4.350 0.011 0.000 0.191 160 E C 2.003 178.419 176.600 -0.307 0.000 0.985 160 E CA 1.866 58.098 56.400 -0.280 0.000 0.801 160 E CB -0.446 29.114 29.700 -0.233 0.000 0.750 160 E HN 0.313 nan 8.360 nan 0.000 0.452 161 T N 0.654 114.996 114.554 -0.353 0.000 2.708 161 T HA -0.144 4.213 4.350 0.011 0.000 0.266 161 T C 1.963 176.474 174.700 -0.315 0.000 1.037 161 T CA 1.404 63.286 62.100 -0.364 0.000 1.146 161 T CB -0.430 68.064 68.868 -0.624 0.000 0.865 161 T HN 0.288 nan 8.240 nan 0.000 0.435 162 A N 1.568 124.145 122.820 -0.404 0.000 1.877 162 A HA 0.115 4.442 4.320 0.011 0.000 0.216 162 A C 2.651 180.083 177.584 -0.253 0.000 1.186 162 A CA 1.913 53.746 52.037 -0.341 0.000 0.620 162 A CB -1.154 17.533 19.000 -0.521 0.000 0.822 162 A HN 0.512 nan 8.150 nan 0.000 0.443 163 A N -1.191 121.466 122.820 -0.272 0.000 1.972 163 A HA -0.061 4.266 4.320 0.011 0.000 0.219 163 A C 2.452 179.952 177.584 -0.140 0.000 1.169 163 A CA 2.113 54.042 52.037 -0.179 0.000 0.635 163 A CB -0.729 18.169 19.000 -0.170 0.000 0.810 163 A HN 0.529 nan 8.150 nan 0.000 0.446 164 S N -1.034 114.595 115.700 -0.119 0.000 2.395 164 S HA 0.089 4.566 4.470 0.011 0.000 0.225 164 S C 1.737 176.368 174.600 0.051 0.000 1.027 164 S CA 1.005 59.200 58.200 -0.008 0.000 0.965 164 S CB -0.257 62.983 63.200 0.066 0.000 0.812 164 S HN 0.489 nan 8.310 nan 0.000 0.482 165 L N 0.565 121.789 121.223 0.002 0.000 2.408 165 L HA 0.345 4.692 4.340 0.011 0.000 0.215 165 L C 0.580 177.415 176.870 -0.057 0.000 1.081 165 L CA 0.200 55.084 54.840 0.074 0.000 0.840 165 L CB -0.057 42.018 42.059 0.027 0.000 1.002 165 L HN 0.193 nan 8.230 nan 0.000 0.468 166 L N 2.198 123.306 121.223 -0.192 0.000 2.376 166 L HA 0.097 4.443 4.340 0.011 0.000 0.250 166 L C -0.382 176.285 176.870 -0.339 0.000 1.335 166 L CA 0.345 55.002 54.840 -0.306 0.000 1.214 166 L CB -0.286 41.569 42.059 -0.340 0.000 1.395 166 L HN 0.333 nan 8.230 nan 0.000 0.424 167 Q N 1.211 120.743 119.800 -0.448 0.000 2.397 167 Q HA 0.559 4.906 4.340 0.011 0.000 0.275 167 Q C -0.354 175.402 176.000 -0.407 0.000 1.090 167 Q CA -0.900 54.579 55.803 -0.541 0.000 0.809 167 Q CB 2.613 30.779 28.738 -0.952 0.000 1.362 167 Q HN 0.508 nan 8.270 nan 0.000 0.431 168 A N 0.607 123.269 122.820 -0.263 0.000 2.546 168 A HA 0.439 4.766 4.320 0.011 0.000 0.243 168 A C 1.161 178.707 177.584 -0.063 0.000 1.063 168 A CA 1.256 53.209 52.037 -0.140 0.000 0.757 168 A CB -0.654 18.281 19.000 -0.108 0.000 0.991 168 A HN 1.044 nan 8.150 nan 0.000 0.503 169 G N 0.928 109.741 108.800 0.022 0.000 2.308 169 G HA2 -0.215 3.752 3.960 0.011 0.000 0.221 169 G HA3 -0.215 3.752 3.960 0.011 0.000 0.221 169 G C 0.106 175.146 174.900 0.233 0.000 1.032 169 G CA 0.187 45.359 45.100 0.121 0.000 0.623 169 G HN 0.765 nan 8.290 nan 0.000 0.506 170 Y N 2.456 122.726 120.300 -0.050 0.000 2.425 170 Y HA 0.530 5.087 4.550 0.011 0.000 0.331 170 Y C 1.207 177.086 175.900 -0.035 0.000 1.157 170 Y CA -0.524 57.546 58.100 -0.051 0.000 1.372 170 Y CB 0.556 38.975 38.460 -0.068 0.000 1.253 170 Y HN 0.165 nan 8.280 nan 0.000 0.536 171 K N 1.763 122.203 120.400 0.067 0.000 2.110 171 K HA 0.665 4.991 4.320 0.011 0.000 0.263 171 K C 0.329 176.914 176.600 -0.025 0.000 0.975 171 K CA -0.586 55.715 56.287 0.022 0.000 0.895 171 K CB 1.453 33.947 32.500 -0.011 0.000 1.060 171 K HN 0.856 nan 8.250 nan 0.000 0.448 172 G N 0.949 109.672 108.800 -0.129 0.000 2.788 172 G HA2 0.534 4.501 3.960 0.011 0.000 0.293 172 G HA3 0.534 4.501 3.960 0.011 0.000 0.293 172 G C -1.387 173.147 174.900 -0.610 0.000 1.305 172 G CA -0.648 44.084 45.100 -0.612 0.000 1.005 172 G HN 0.514 nan 8.290 nan 0.000 0.496 173 R N -0.424 119.677 120.500 -0.665 0.000 2.561 173 R HA 0.625 4.972 4.340 0.011 0.000 0.297 173 R C -1.547 174.569 176.300 -0.306 0.000 0.969 173 R CA -0.432 55.477 56.100 -0.317 0.000 0.879 173 R CB 2.089 32.334 30.300 -0.092 0.000 1.178 173 R HN 0.335 nan 8.270 nan 0.000 0.445 174 V N 2.946 122.786 119.914 -0.123 0.000 2.628 174 V HA 0.560 4.687 4.120 0.011 0.000 0.306 174 V C -0.186 175.906 176.094 -0.003 0.000 1.045 174 V CA -0.656 61.655 62.300 0.019 0.000 0.905 174 V CB 1.926 33.855 31.823 0.177 0.000 0.997 174 V HN 1.005 nan 8.190 nan 0.000 0.436 175 T N 0.160 114.709 114.554 -0.008 0.000 2.906 175 T HA 0.960 5.317 4.350 0.011 0.000 0.295 175 T C -0.232 174.381 174.700 -0.146 0.000 1.061 175 T CA -0.360 61.672 62.100 -0.113 0.000 1.000 175 T CB 2.139 70.898 68.868 -0.180 0.000 1.103 175 T HN 1.508 nan 8.240 nan 0.000 0.486 176 G N -0.302 108.325 108.800 -0.288 0.000 2.355 176 G HA2 0.393 4.359 3.960 0.011 0.000 0.296 176 G HA3 0.393 4.359 3.960 0.011 0.000 0.296 176 G C -1.161 173.552 174.900 -0.312 0.000 1.507 176 G CA -0.864 44.064 45.100 -0.286 0.000 0.823 176 G HN 0.678 nan 8.290 nan 0.000 0.569 177 W N 1.259 122.581 121.300 0.036 0.000 3.223 177 W HA 0.373 5.039 4.660 0.011 0.000 0.389 177 W C 1.118 177.660 176.519 0.039 0.000 1.118 177 W CA -0.133 57.225 57.345 0.021 0.000 1.902 177 W CB 0.698 30.169 29.460 0.019 0.000 1.094 177 W HN 0.809 nan 8.180 nan 0.000 0.666 178 G N 1.415 110.337 108.800 0.202 0.000 2.611 178 G HA2 -0.013 3.954 3.960 0.011 0.000 0.273 178 G HA3 -0.013 3.954 3.960 0.011 0.000 0.273 178 G C 0.232 175.207 174.900 0.125 0.000 1.305 178 G CA -0.497 44.700 45.100 0.162 0.000 1.010 178 G HN -0.087 nan 8.290 nan 0.000 0.509 179 N N -0.545 118.221 118.700 0.110 0.000 2.353 179 N HA -0.006 4.741 4.740 0.011 0.000 0.248 179 N C 1.378 176.932 175.510 0.074 0.000 1.240 179 N CA -0.050 53.053 53.050 0.088 0.000 0.862 179 N CB 1.032 39.569 38.487 0.083 0.000 1.086 179 N HN 0.340 nan 8.380 nan 0.000 0.453 180 L N 0.795 122.056 121.223 0.063 0.000 2.492 180 L HA 0.039 4.386 4.340 0.011 0.000 0.223 180 L C 0.531 177.429 176.870 0.047 0.000 1.132 180 L CA 0.763 55.634 54.840 0.051 0.000 0.850 180 L CB -0.289 41.796 42.059 0.044 0.000 0.966 180 L HN 0.564 nan 8.230 nan 0.000 0.454 181 K N -1.732 118.698 120.400 0.049 0.000 2.568 181 K HA 0.204 4.531 4.320 0.011 0.000 0.273 181 K C 0.005 176.634 176.600 0.049 0.000 0.951 181 K CA -0.733 55.580 56.287 0.044 0.000 0.854 181 K CB 1.746 34.267 32.500 0.036 0.000 1.424 181 K HN -0.261 nan 8.250 nan 0.000 0.427 182 E N 0.347 120.575 120.200 0.047 0.000 2.097 182 E HA -0.180 4.177 4.350 0.011 0.000 0.196 182 E C 0.058 176.687 176.600 0.048 0.000 1.000 182 E CA 1.918 58.349 56.400 0.051 0.000 0.804 182 E CB 0.287 30.015 29.700 0.047 0.000 0.740 182 E HN 0.556 nan 8.360 nan 0.000 0.454 192 Q N 1.822 121.654 119.800 0.054 0.000 2.266 192 Q HA 0.563 4.910 4.340 0.011 0.000 0.261 192 Q C -2.726 173.315 176.000 0.068 0.000 0.985 192 Q CA -2.009 53.836 55.803 0.071 0.000 0.873 192 Q CB 2.416 31.197 28.738 0.072 0.000 1.306 192 Q HN 0.347 nan 8.270 nan 0.000 0.447 193 P HA 0.128 nan 4.420 nan 0.000 0.278 193 P C 0.257 177.605 177.300 0.080 0.000 1.258 193 P CA -0.312 62.832 63.100 0.074 0.000 0.811 193 P CB 1.298 33.042 31.700 0.073 0.000 1.063 194 S N 0.062 115.791 115.700 0.049 0.000 2.406 194 S HA 0.077 4.554 4.470 0.011 0.000 0.224 194 S C 0.899 175.515 174.600 0.027 0.000 1.030 194 S CA 0.683 58.903 58.200 0.033 0.000 0.958 194 S CB -0.391 62.819 63.200 0.018 0.000 0.811 194 S HN 0.449 nan 8.310 nan 0.000 0.489 195 V N -0.811 119.102 119.914 -0.001 0.000 3.158 195 V HA 0.674 4.801 4.120 0.011 0.000 0.311 195 V C -0.274 175.772 176.094 -0.080 0.000 1.181 195 V CA -1.488 60.740 62.300 -0.120 0.000 1.054 195 V CB 1.035 32.578 31.823 -0.465 0.000 1.085 195 V HN 0.205 nan 8.190 nan 0.000 0.446 196 L N 2.421 123.504 121.223 -0.232 0.000 2.559 196 L HA 0.237 4.584 4.340 0.011 0.000 0.282 196 L C 0.260 176.943 176.870 -0.312 0.000 1.232 196 L CA 1.210 55.731 54.840 -0.532 0.000 0.885 196 L CB -0.029 41.678 42.059 -0.585 0.000 1.131 196 L HN 0.828 nan 8.230 nan 0.000 0.498 197 Q N 3.737 123.359 119.800 -0.297 0.000 2.248 197 Q HA 0.634 4.981 4.340 0.011 0.000 0.263 197 Q C -1.113 174.799 176.000 -0.148 0.000 1.007 197 Q CA -0.588 55.124 55.803 -0.152 0.000 0.877 197 Q CB 2.331 31.019 28.738 -0.082 0.000 1.315 197 Q HN 0.555 nan 8.270 nan 0.000 0.454 198 V N 0.712 120.576 119.914 -0.083 0.000 2.888 198 V HA 0.748 4.875 4.120 0.011 0.000 0.309 198 V C -1.629 174.453 176.094 -0.020 0.000 1.114 198 V CA -0.647 61.612 62.300 -0.069 0.000 0.940 198 V CB 2.296 34.071 31.823 -0.081 0.000 1.021 198 V HN 0.532 nan 8.190 nan 0.000 0.426 199 V N 5.996 125.908 119.914 -0.003 0.000 2.932 199 V HA 0.684 4.811 4.120 0.011 0.000 0.307 199 V C -1.339 174.771 176.094 0.026 0.000 1.147 199 V CA -0.644 61.678 62.300 0.036 0.000 0.951 199 V CB 2.671 34.537 31.823 0.072 0.000 1.031 199 V HN 0.994 nan 8.190 nan 0.000 0.426 200 N N 5.875 124.606 118.700 0.052 0.000 2.408 200 N HA 0.728 5.475 4.740 0.011 0.000 0.280 200 N C -1.188 174.345 175.510 0.039 0.000 1.002 200 N CA -0.172 52.891 53.050 0.022 0.000 0.907 200 N CB 1.790 40.305 38.487 0.046 0.000 1.161 200 N HN 0.606 nan 8.380 nan 0.000 0.488 201 L N 2.301 123.503 121.223 -0.036 0.000 2.388 201 L HA 0.599 4.946 4.340 0.011 0.000 0.264 201 L C -2.411 174.394 176.870 -0.109 0.000 0.998 201 L CA -1.972 52.787 54.840 -0.134 0.000 0.817 201 L CB 2.933 44.986 42.059 -0.009 0.000 1.338 201 L HN 0.265 nan 8.230 nan 0.000 0.414 202 P HA 0.279 nan 4.420 nan 0.000 0.278 202 P C -0.594 176.686 177.300 -0.033 0.000 1.238 202 P CA -0.245 62.786 63.100 -0.116 0.000 0.794 202 P CB 1.215 32.809 31.700 -0.177 0.000 0.955 203 I N 1.807 122.387 120.570 0.016 0.000 2.575 203 I HA 0.115 4.291 4.170 0.011 0.000 0.285 203 I C 0.427 176.495 176.117 -0.081 0.000 1.085 203 I CA -0.378 60.903 61.300 -0.033 0.000 1.403 203 I CB 0.882 38.816 38.000 -0.111 0.000 1.409 203 I HN 0.038 nan 8.210 nan 0.000 0.557 204 V N 5.491 125.330 119.914 -0.124 0.000 2.547 204 V HA 0.191 4.318 4.120 0.011 0.000 0.299 204 V C -0.194 175.796 176.094 -0.173 0.000 1.040 204 V CA -0.923 61.259 62.300 -0.197 0.000 0.913 204 V CB 1.662 33.235 31.823 -0.417 0.000 0.992 204 V HN 0.653 nan 8.190 nan 0.000 0.449 205 E N 2.245 122.356 120.200 -0.148 0.000 2.502 205 E HA -0.004 4.353 4.350 0.011 0.000 0.261 205 E C 1.087 177.628 176.600 -0.098 0.000 0.974 205 E CA 0.215 56.552 56.400 -0.105 0.000 0.936 205 E CB 0.287 29.939 29.700 -0.080 0.000 0.926 205 E HN 0.516 nan 8.360 nan 0.000 0.459 206 R N 4.088 124.560 120.500 -0.047 0.000 2.103 206 R HA -0.147 4.200 4.340 0.011 0.000 0.242 206 R C -0.837 175.464 176.300 0.001 0.000 1.142 206 R CA 1.608 57.706 56.100 -0.004 0.000 0.960 206 R CB -0.855 29.462 30.300 0.028 0.000 0.858 206 R HN 0.474 nan 8.270 nan 0.000 0.439 207 P HA -0.130 nan 4.420 nan 0.000 0.215 207 P C 1.254 178.553 177.300 -0.002 0.000 1.153 207 P CA 1.107 64.210 63.100 0.005 0.000 0.853 207 P CB 0.026 31.726 31.700 -0.000 0.000 0.788 208 V N -0.580 119.303 119.914 -0.051 0.000 2.343 208 V HA -0.276 3.851 4.120 0.011 0.000 0.247 208 V C 2.569 178.596 176.094 -0.112 0.000 1.051 208 V CA 1.971 64.218 62.300 -0.088 0.000 1.036 208 V CB -1.567 30.145 31.823 -0.186 0.000 0.654 208 V HN 0.200 nan 8.190 nan 0.000 0.451 209 c N -0.284 118.227 118.600 -0.148 0.000 2.432 209 c HA -0.171 4.406 4.570 0.011 0.000 0.277 209 c C 2.800 177.016 174.090 0.211 0.000 1.249 209 c CA 1.136 57.436 56.329 -0.047 0.000 1.725 209 c CB -0.904 41.589 42.510 -0.029 0.000 2.028 209 c HN 0.513 nan 8.230 nan 0.000 0.477 210 K N 0.752 121.244 120.400 0.154 0.000 2.057 210 K HA -0.119 4.208 4.320 0.011 0.000 0.207 210 K C 1.264 177.947 176.600 0.138 0.000 1.049 210 K CA 1.508 57.888 56.287 0.155 0.000 0.931 210 K CB -0.215 32.344 32.500 0.099 0.000 0.714 210 K HN 0.371 nan 8.250 nan 0.000 0.440 211 D N -0.700 119.766 120.400 0.110 0.000 2.378 211 D HA -0.051 4.596 4.640 0.011 0.000 0.227 211 D C 1.086 177.471 176.300 0.141 0.000 1.012 211 D CA 0.589 54.652 54.000 0.105 0.000 0.905 211 D CB 0.194 41.040 40.800 0.077 0.000 0.895 211 D HN 0.199 nan 8.370 nan 0.000 0.532 212 S N -2.039 113.782 115.700 0.202 0.000 2.540 212 S HA 0.129 4.606 4.470 0.011 0.000 0.218 212 S C 0.780 175.525 174.600 0.241 0.000 0.977 212 S CA -0.278 58.073 58.200 0.253 0.000 0.918 212 S CB 0.794 64.240 63.200 0.410 0.000 0.806 212 S HN 0.040 nan 8.310 nan 0.000 0.496 213 T N -0.098 114.588 114.554 0.219 0.000 2.816 213 T HA 0.487 4.844 4.350 0.011 0.000 0.299 213 T C -0.079 174.694 174.700 0.121 0.000 1.230 213 T CA -0.742 61.475 62.100 0.196 0.000 1.007 213 T CB 1.728 70.760 68.868 0.274 0.000 1.289 213 T HN 0.068 nan 8.240 nan 0.000 0.508 214 R N 0.617 121.166 120.500 0.082 0.000 2.265 214 R HA 0.254 4.601 4.340 0.011 0.000 0.194 214 R C 0.547 176.845 176.300 -0.003 0.000 0.931 214 R CA -0.066 56.055 56.100 0.035 0.000 1.032 214 R CB 0.180 30.491 30.300 0.018 0.000 0.980 214 R HN 0.487 nan 8.270 nan 0.000 0.497 215 I N 2.140 122.699 120.570 -0.019 0.000 2.752 215 I HA -0.041 4.136 4.170 0.011 0.000 0.287 215 I C 0.890 176.966 176.117 -0.069 0.000 1.188 215 I CA 0.224 61.453 61.300 -0.117 0.000 1.427 215 I CB 0.222 38.050 38.000 -0.286 0.000 1.365 215 I HN -0.016 nan 8.210 nan 0.000 0.585 216 R N 5.537 125.979 120.500 -0.098 0.000 2.288 216 R HA 0.309 4.655 4.340 0.011 0.000 0.330 216 R C -0.737 175.540 176.300 -0.039 0.000 1.069 216 R CA -0.496 55.571 56.100 -0.055 0.000 0.941 216 R CB 0.172 30.432 30.300 -0.068 0.000 0.998 216 R HN 0.401 nan 8.270 nan 0.000 0.452 217 I N 3.861 124.442 120.570 0.017 0.000 2.428 217 I HA 0.122 4.299 4.170 0.011 0.000 0.289 217 I C 0.850 177.007 176.117 0.067 0.000 1.019 217 I CA 0.334 61.673 61.300 0.065 0.000 1.351 217 I CB 1.827 39.911 38.000 0.140 0.000 1.412 217 I HN 0.713 nan 8.210 nan 0.000 0.513 218 T N 0.050 114.652 114.554 0.079 0.000 2.938 218 T HA 0.332 4.689 4.350 0.011 0.000 0.285 218 T C 0.610 175.363 174.700 0.089 0.000 1.028 218 T CA -0.698 61.437 62.100 0.058 0.000 1.005 218 T CB 1.157 70.039 68.868 0.024 0.000 1.157 218 T HN 0.455 nan 8.240 nan 0.000 0.550 219 D N 0.437 120.868 120.400 0.051 0.000 2.264 219 D HA -0.041 4.606 4.640 0.011 0.000 0.208 219 D C 1.178 177.509 176.300 0.052 0.000 0.966 219 D CA 0.735 54.762 54.000 0.044 0.000 0.864 219 D CB -0.165 40.629 40.800 -0.010 0.000 0.933 219 D HN 0.479 nan 8.370 nan 0.000 0.499 220 N N 0.317 119.053 118.700 0.061 0.000 2.434 220 N HA 0.033 4.780 4.740 0.011 0.000 0.196 220 N C 0.209 175.849 175.510 0.217 0.000 1.183 220 N CA 0.301 53.408 53.050 0.096 0.000 0.849 220 N CB 0.207 38.709 38.487 0.026 0.000 0.992 220 N HN 0.378 nan 8.380 nan 0.000 0.460 221 M N -0.474 119.285 119.600 0.264 0.000 2.575 221 M HA 0.549 5.036 4.480 0.011 0.000 0.284 221 M C -1.226 175.281 176.300 0.345 0.000 1.253 221 M CA -1.188 54.271 55.300 0.265 0.000 0.861 221 M CB 2.356 35.116 32.600 0.267 0.000 1.733 221 M HN -0.105 nan 8.290 nan 0.000 0.462 222 F N -0.126 119.924 119.950 0.166 0.000 2.626 222 F HA 0.929 5.463 4.527 0.011 0.000 0.311 222 F C -0.977 174.759 175.800 -0.108 0.000 1.088 222 F CA -1.340 56.674 58.000 0.023 0.000 0.949 222 F CB 1.014 39.956 39.000 -0.096 0.000 1.322 222 F HN 0.997 nan 8.300 nan 0.000 0.461 223 c N 1.843 120.355 118.600 -0.146 0.000 2.529 223 c HA 1.027 5.604 4.570 0.011 0.000 0.329 223 c C -0.427 173.558 174.090 -0.174 0.000 1.194 223 c CA 0.027 56.030 56.329 -0.544 0.000 1.779 223 c CB 0.637 42.395 42.510 -1.255 0.000 2.322 223 c HN 1.497 nan 8.230 nan 0.000 0.500 224 A N 1.789 124.567 122.820 -0.070 0.000 2.539 224 A HA 1.063 5.390 4.320 0.011 0.000 0.296 224 A C -0.109 177.561 177.584 0.144 0.000 1.073 224 A CA 0.252 52.314 52.037 0.042 0.000 0.700 224 A CB 1.346 20.377 19.000 0.053 0.000 1.296 224 A HN 2.973 nan 8.150 nan 0.000 0.405 225 G N -0.790 108.064 108.800 0.091 0.000 2.353 225 G HA2 0.422 4.389 3.960 0.011 0.000 0.308 225 G HA3 0.422 4.389 3.960 0.011 0.000 0.308 225 G C -1.475 173.461 174.900 0.059 0.000 1.418 225 G CA -0.912 44.247 45.100 0.097 0.000 0.966 225 G HN 0.809 nan 8.290 nan 0.000 0.638 226 Y N 0.611 121.012 120.300 0.168 0.000 2.307 226 Y HA 0.551 5.108 4.550 0.012 0.000 0.324 226 Y C 1.307 177.308 175.900 0.168 0.000 1.238 226 Y CA -0.096 58.090 58.100 0.145 0.000 1.280 226 Y CB 1.201 39.707 38.460 0.077 0.000 1.248 226 Y HN 0.429 nan 8.280 nan 0.000 0.508 227 K N 3.055 123.670 120.400 0.359 0.000 2.154 227 K HA 0.155 4.482 4.320 0.011 0.000 0.264 227 K C -1.769 174.924 176.600 0.155 0.000 1.008 227 K CA -1.488 54.963 56.287 0.273 0.000 0.937 227 K CB 0.549 33.190 32.500 0.235 0.000 1.002 227 K HN 0.307 nan 8.250 nan 0.000 0.469 228 P HA -0.216 nan 4.420 nan 0.000 0.218 228 P C 0.178 177.507 177.300 0.048 0.000 1.146 228 P CA 1.439 64.568 63.100 0.048 0.000 0.813 228 P CB 0.112 31.833 31.700 0.035 0.000 0.778 229 D N -1.018 119.420 120.400 0.064 0.000 2.350 229 D HA -0.076 4.571 4.640 0.011 0.000 0.213 229 D C 1.315 177.642 176.300 0.044 0.000 1.031 229 D CA 0.270 54.298 54.000 0.048 0.000 0.861 229 D CB -0.565 40.266 40.800 0.052 0.000 0.926 229 D HN 0.126 nan 8.370 nan 0.000 0.520 230 E N 0.072 120.311 120.200 0.064 0.000 2.511 230 E HA 0.091 4.448 4.350 0.011 0.000 0.196 230 E C 1.320 177.891 176.600 -0.048 0.000 1.066 230 E CA 0.287 56.717 56.400 0.049 0.000 0.871 230 E CB -0.076 29.720 29.700 0.161 0.000 0.863 230 E HN 0.455 nan 8.360 nan 0.000 0.520 231 G N 2.160 110.928 108.800 -0.053 0.000 2.305 231 G HA2 -0.322 3.644 3.960 0.011 0.000 0.287 231 G HA3 -0.322 3.644 3.960 0.011 0.000 0.287 231 G C -0.153 174.636 174.900 -0.185 0.000 1.036 231 G CA 0.885 45.931 45.100 -0.090 0.000 0.887 231 G HN 0.182 nan 8.290 nan 0.000 0.505 232 K N -1.093 119.127 120.400 -0.301 0.000 2.546 232 K HA 0.604 4.931 4.320 0.011 0.000 0.264 232 K C 0.320 176.704 176.600 -0.360 0.000 0.937 232 K CA -1.012 54.962 56.287 -0.522 0.000 0.833 232 K CB 1.931 33.721 32.500 -1.183 0.000 1.378 232 K HN 0.266 nan 8.250 nan 0.000 0.432 233 R N 0.114 120.524 120.500 -0.150 0.000 3.076 233 R HA 0.834 5.181 4.340 0.011 0.000 0.239 233 R C -0.560 175.856 176.300 0.193 0.000 1.392 233 R CA -1.397 54.743 56.100 0.067 0.000 1.044 233 R CB 1.653 31.969 30.300 0.026 0.000 1.389 233 R HN 0.762 nan 8.270 nan 0.000 0.498 234 G N 0.595 109.493 108.800 0.164 0.000 2.435 234 G HA2 0.245 4.211 3.960 0.011 0.000 0.603 234 G HA3 0.245 4.211 3.960 0.011 0.000 0.603 234 G C -1.975 173.011 174.900 0.144 0.000 1.496 234 G CA -0.572 44.623 45.100 0.159 0.000 0.896 234 G HN 0.604 nan 8.290 nan 0.000 0.657 235 D N -0.568 119.901 120.400 0.116 0.000 2.755 235 D HA 0.765 5.412 4.640 0.011 0.000 0.277 235 D C 0.294 176.661 176.300 0.112 0.000 1.261 235 D CA 0.670 54.737 54.000 0.112 0.000 0.759 235 D CB 1.495 42.336 40.800 0.068 0.000 1.279 235 D HN 1.255 nan 8.370 nan 0.000 0.420 236 A N -0.016 122.877 122.820 0.121 0.000 2.240 236 A HA 0.799 5.126 4.320 0.011 0.000 0.292 236 A C -0.097 177.533 177.584 0.078 0.000 1.121 236 A CA -0.154 51.949 52.037 0.110 0.000 0.851 236 A CB 0.805 19.883 19.000 0.129 0.000 1.167 236 A HN 0.700 nan 8.150 nan 0.000 0.503 237 c N -1.485 117.166 118.600 0.085 0.000 3.293 237 c HA 0.528 5.105 4.570 0.011 0.000 0.362 237 c C -0.205 173.952 174.090 0.112 0.000 1.539 237 c CA -0.500 55.883 56.329 0.089 0.000 1.201 237 c CB 0.843 43.404 42.510 0.084 0.000 1.770 237 c HN 1.074 nan 8.230 nan 0.000 0.440 238 E N 0.376 120.651 120.200 0.125 0.000 2.568 238 E HA 0.336 4.693 4.350 0.011 0.000 0.262 238 E C 1.097 177.789 176.600 0.152 0.000 0.961 238 E CA 1.613 58.106 56.400 0.154 0.000 0.945 238 E CB 0.106 29.900 29.700 0.158 0.000 0.924 238 E HN 1.565 nan 8.360 nan 0.000 0.467 239 G N 4.409 113.312 108.800 0.171 0.000 2.258 239 G HA2 -0.262 3.704 3.960 0.011 0.000 0.233 239 G HA3 -0.262 3.704 3.960 0.011 0.000 0.233 239 G C 0.693 175.701 174.900 0.180 0.000 1.006 239 G CA 0.333 45.537 45.100 0.172 0.000 0.620 239 G HN 0.669 nan 8.290 nan 0.000 0.511 240 D N 1.078 121.573 120.400 0.158 0.000 2.305 240 D HA 0.153 4.800 4.640 0.011 0.000 0.206 240 D C 1.968 178.354 176.300 0.144 0.000 0.974 240 D CA 1.026 55.113 54.000 0.144 0.000 0.871 240 D CB 0.010 40.882 40.800 0.120 0.000 0.947 240 D HN 0.745 nan 8.370 nan 0.000 0.516 241 S N -0.669 115.119 115.700 0.147 0.000 2.558 241 S HA 0.275 4.752 4.470 0.011 0.000 0.287 241 S C 1.484 176.131 174.600 0.079 0.000 1.321 241 S CA 0.509 58.788 58.200 0.132 0.000 1.048 241 S CB 1.335 64.672 63.200 0.228 0.000 0.844 241 S HN 0.402 nan 8.310 nan 0.000 0.512 242 G N 2.032 110.874 108.800 0.069 0.000 2.268 242 G HA2 -0.126 3.841 3.960 0.011 0.000 0.240 242 G HA3 -0.126 3.841 3.960 0.011 0.000 0.240 242 G C 0.625 175.609 174.900 0.140 0.000 1.010 242 G CA 0.161 45.303 45.100 0.071 0.000 0.618 242 G HN 1.532 nan 8.290 nan 0.000 0.516 243 G N 1.181 110.077 108.800 0.160 0.000 2.634 243 G HA2 0.559 4.525 3.960 0.011 0.000 0.255 243 G HA3 0.559 4.525 3.960 0.011 0.000 0.255 243 G C -1.977 173.054 174.900 0.219 0.000 1.205 243 G CA -0.073 45.134 45.100 0.179 0.000 0.884 243 G HN 0.411 nan 8.290 nan 0.000 0.549 244 P HA 0.291 nan 4.420 nan 0.000 0.286 244 P C -1.385 176.078 177.300 0.272 0.000 1.261 244 P CA -0.561 62.683 63.100 0.239 0.000 0.821 244 P CB 1.446 33.261 31.700 0.192 0.000 1.013 245 F N 4.729 124.752 119.950 0.121 0.000 2.332 245 F HA 0.389 4.923 4.527 0.011 0.000 0.368 245 F C -0.343 175.506 175.800 0.082 0.000 1.110 245 F CA -0.584 57.446 58.000 0.050 0.000 1.087 245 F CB 0.711 39.660 39.000 -0.085 0.000 1.235 245 F HN 0.173 nan 8.300 nan 0.000 0.470 246 V N 4.127 123.960 119.914 -0.134 0.000 2.994 246 V HA 0.704 4.831 4.120 0.011 0.000 0.318 246 V C -0.635 175.481 176.094 0.037 0.000 1.085 246 V CA -0.945 61.381 62.300 0.044 0.000 0.998 246 V CB 2.084 33.977 31.823 0.115 0.000 1.063 246 V HN 0.847 nan 8.190 nan 0.000 0.447 247 M N 2.026 121.746 119.600 0.200 0.000 2.501 247 M HA 0.524 5.010 4.480 0.011 0.000 0.293 247 M C -0.980 175.291 176.300 -0.047 0.000 1.192 247 M CA -0.562 54.792 55.300 0.090 0.000 0.886 247 M CB 2.776 35.401 32.600 0.042 0.000 1.710 247 M HN 0.818 nan 8.290 nan 0.000 0.457 248 K N 1.409 121.520 120.400 -0.482 0.000 2.240 248 K HA 0.387 4.714 4.320 0.011 0.000 0.271 248 K C -0.429 175.913 176.600 -0.429 0.000 1.018 248 K CA -0.224 55.527 56.287 -0.894 0.000 0.874 248 K CB 1.365 32.930 32.500 -1.558 0.000 1.098 248 K HN 0.641 nan 8.250 nan 0.000 0.458 249 S N 5.257 120.828 115.700 -0.216 0.000 2.510 249 S HA 0.170 4.647 4.470 0.011 0.000 0.279 249 S C -1.441 172.992 174.600 -0.278 0.000 1.284 249 S CA -1.299 56.819 58.200 -0.135 0.000 1.059 249 S CB 0.697 63.971 63.200 0.124 0.000 0.901 249 S HN 0.629 nan 8.310 nan 0.000 0.491 250 P HA 0.085 nan 4.420 nan 0.000 0.241 250 P C 0.551 177.545 177.300 -0.509 0.000 1.191 250 P CA 0.489 63.264 63.100 -0.541 0.000 0.771 250 P CB -0.049 31.249 31.700 -0.669 0.000 0.929 251 F N 1.659 121.565 119.950 -0.073 0.000 2.262 251 F HA 0.100 4.634 4.527 0.011 0.000 0.292 251 F C 1.948 177.730 175.800 -0.029 0.000 1.081 251 F CA 1.106 59.076 58.000 -0.051 0.000 1.355 251 F CB -1.024 37.943 39.000 -0.054 0.000 1.069 251 F HN 0.080 nan 8.300 nan 0.000 0.506 252 N N -1.799 116.993 118.700 0.153 0.000 2.160 252 N HA 0.101 4.848 4.740 0.011 0.000 0.226 252 N C -0.104 175.428 175.510 0.036 0.000 1.256 252 N CA 0.177 53.289 53.050 0.103 0.000 0.890 252 N CB 0.092 38.666 38.487 0.145 0.000 1.116 252 N HN -0.021 nan 8.380 nan 0.000 0.517 253 N N 0.289 118.969 118.700 -0.033 0.000 2.800 253 N HA -0.158 4.589 4.740 0.011 0.000 0.250 253 N C -1.025 174.406 175.510 -0.132 0.000 1.078 253 N CA 0.746 53.730 53.050 -0.109 0.000 0.804 253 N CB -0.734 37.715 38.487 -0.063 0.000 1.135 253 N HN 0.460 nan 8.380 nan 0.000 0.565 254 R N -0.939 119.514 120.500 -0.078 0.000 2.536 254 R HA 0.399 4.746 4.340 0.011 0.000 0.279 254 R C -0.543 175.611 176.300 -0.244 0.000 1.001 254 R CA -0.484 55.539 56.100 -0.129 0.000 1.027 254 R CB 0.646 30.831 30.300 -0.190 0.000 1.096 254 R HN 0.114 nan 8.270 nan 0.000 0.502 255 W N 1.665 122.839 121.300 -0.210 0.000 2.338 255 W HA 0.280 4.947 4.660 0.011 0.000 0.307 255 W C -0.583 175.643 176.519 -0.489 0.000 1.167 255 W CA -0.016 57.181 57.345 -0.246 0.000 1.208 255 W CB 0.635 29.915 29.460 -0.299 0.000 1.228 255 W HN 0.398 nan 8.180 nan 0.000 0.499 256 Y N 1.451 121.746 120.300 -0.008 0.000 2.393 256 Y HA 0.213 4.769 4.550 0.011 0.000 0.341 256 Y C 0.181 176.063 175.900 -0.030 0.000 0.988 256 Y CA -1.279 56.792 58.100 -0.048 0.000 1.078 256 Y CB 1.832 40.282 38.460 -0.017 0.000 1.203 256 Y HN 0.298 nan 8.280 nan 0.000 0.453 257 Q N 3.597 123.449 119.800 0.086 0.000 2.361 257 Q HA 0.185 4.532 4.340 0.011 0.000 0.250 257 Q C 0.062 176.196 176.000 0.223 0.000 1.023 257 Q CA -0.350 55.520 55.803 0.112 0.000 0.915 257 Q CB 0.597 29.364 28.738 0.049 0.000 1.238 257 Q HN 0.758 nan 8.270 nan 0.000 0.451 258 M N 1.983 121.758 119.600 0.292 0.000 2.486 258 M HA 0.272 4.759 4.480 0.011 0.000 0.264 258 M C 0.746 177.249 176.300 0.339 0.000 1.125 258 M CA 0.531 55.982 55.300 0.252 0.000 1.144 258 M CB 0.049 32.749 32.600 0.166 0.000 1.353 258 M HN 0.570 nan 8.290 nan 0.000 0.466 259 G N 0.242 109.306 108.800 0.440 0.000 2.725 259 G HA2 0.739 4.705 3.960 0.011 0.000 0.288 259 G HA3 0.739 4.705 3.960 0.011 0.000 0.288 259 G C -1.477 173.617 174.900 0.322 0.000 1.399 259 G CA -0.602 44.714 45.100 0.360 0.000 0.859 259 G HN 0.127 nan 8.290 nan 0.000 0.479 260 I N 0.544 121.277 120.570 0.270 0.000 2.498 260 I HA 0.252 4.429 4.170 0.011 0.000 0.290 260 I C -0.074 176.205 176.117 0.269 0.000 1.032 260 I CA -1.056 60.402 61.300 0.262 0.000 1.073 260 I CB 2.403 40.519 38.000 0.193 0.000 1.251 260 I HN 0.139 nan 8.210 nan 0.000 0.426 261 V N 5.194 125.279 119.914 0.285 0.000 2.475 261 V HA -0.047 4.080 4.120 0.011 0.000 0.292 261 V C 0.894 177.005 176.094 0.028 0.000 1.003 261 V CA 0.728 63.080 62.300 0.088 0.000 1.120 261 V CB 0.598 32.511 31.823 0.150 0.000 0.937 261 V HN 0.966 nan 8.190 nan 0.000 0.476 262 S N 5.268 120.901 115.700 -0.112 0.000 2.738 262 S HA 0.327 4.804 4.470 0.011 0.000 0.216 262 S C 0.104 174.837 174.600 0.222 0.000 0.968 262 S CA 0.082 58.367 58.200 0.143 0.000 0.879 262 S CB 0.454 63.764 63.200 0.183 0.000 0.837 262 S HN 0.885 nan 8.310 nan 0.000 0.622 263 W N -0.321 120.908 121.300 -0.118 0.000 2.959 263 W HA 0.641 5.308 4.660 0.011 0.000 0.358 263 W C -0.595 175.910 176.519 -0.022 0.000 1.228 263 W CA -0.554 56.721 57.345 -0.116 0.000 1.183 263 W CB 0.353 29.699 29.460 -0.190 0.000 1.467 263 W HN 0.519 nan 8.180 nan 0.000 0.578 264 G N 0.321 109.283 108.800 0.270 0.000 2.523 264 G HA2 0.437 4.404 3.960 0.011 0.000 0.291 264 G HA3 0.437 4.404 3.960 0.011 0.000 0.291 264 G C -2.270 172.817 174.900 0.311 0.000 1.450 264 G CA -0.958 44.238 45.100 0.159 0.000 0.790 264 G HN 0.400 nan 8.290 nan 0.000 0.496 265 E N 0.511 120.865 120.200 0.257 0.000 2.063 265 E HA 0.512 4.869 4.350 0.011 0.000 0.265 265 E C 0.750 177.427 176.600 0.128 0.000 0.919 265 E CA 0.503 57.027 56.400 0.208 0.000 0.756 265 E CB 1.326 31.155 29.700 0.216 0.000 1.120 265 E HN 1.472 nan 8.360 nan 0.000 0.414 266 G N 2.043 110.912 108.800 0.115 0.000 2.584 266 G HA2 -0.253 3.714 3.960 0.011 0.000 0.229 266 G HA3 -0.253 3.714 3.960 0.011 0.000 0.229 266 G C -0.580 174.364 174.900 0.073 0.000 1.320 266 G CA -0.444 44.707 45.100 0.085 0.000 0.891 266 G HN 0.640 nan 8.290 nan 0.000 0.573 267 c N -0.936 117.696 118.600 0.053 0.000 2.642 267 c HA 0.653 5.230 4.570 0.011 0.000 0.344 267 c C 0.347 174.455 174.090 0.030 0.000 1.110 267 c CA 0.781 57.138 56.329 0.045 0.000 1.298 267 c CB 1.094 43.638 42.510 0.056 0.000 1.827 267 c HN 1.524 nan 8.230 nan 0.000 0.467 268 D N 1.443 121.854 120.400 0.018 0.000 2.911 268 D HA -0.168 4.479 4.640 0.011 0.000 0.227 268 D C 0.309 176.602 176.300 -0.011 0.000 1.164 268 D CA 0.986 54.991 54.000 0.009 0.000 0.782 268 D CB -0.343 40.476 40.800 0.031 0.000 1.094 268 D HN 0.672 nan 8.370 nan 0.000 0.425 269 R N 0.792 121.277 120.500 -0.025 0.000 2.490 269 R HA 0.216 4.563 4.340 0.011 0.000 0.280 269 R C 0.093 176.350 176.300 -0.073 0.000 1.077 269 R CA -0.543 55.541 56.100 -0.028 0.000 1.065 269 R CB 0.490 30.785 30.300 -0.008 0.000 1.003 269 R HN 0.180 nan 8.270 nan 0.000 0.470 270 D N 0.636 121.005 120.400 -0.052 0.000 2.443 270 D HA 0.076 4.723 4.640 0.011 0.000 0.239 270 D C 1.398 177.639 176.300 -0.098 0.000 1.136 270 D CA 1.226 55.184 54.000 -0.070 0.000 0.879 270 D CB 0.830 41.614 40.800 -0.026 0.000 1.195 270 D HN 0.778 nan 8.370 nan 0.000 0.443 271 G N 1.268 109.974 108.800 -0.157 0.000 2.184 271 G HA2 -0.261 3.706 3.960 0.011 0.000 0.264 271 G HA3 -0.261 3.706 3.960 0.011 0.000 0.264 271 G C 0.410 175.180 174.900 -0.216 0.000 0.975 271 G CA 0.391 45.419 45.100 -0.120 0.000 0.642 271 G HN 0.425 nan 8.290 nan 0.000 0.536 272 K N -0.597 119.573 120.400 -0.383 0.000 2.221 272 K HA 0.754 5.080 4.320 0.011 0.000 0.243 272 K C -0.844 175.353 176.600 -0.671 0.000 0.968 272 K CA -0.622 55.499 56.287 -0.277 0.000 0.846 272 K CB 1.653 34.112 32.500 -0.068 0.000 1.141 272 K HN 0.206 nan 8.250 nan 0.000 0.434 273 Y N -1.487 118.785 120.300 -0.047 0.000 2.576 273 Y HA 0.417 4.974 4.550 0.011 0.000 0.346 273 Y C 0.782 176.478 175.900 -0.340 0.000 1.018 273 Y CA -1.104 56.876 58.100 -0.201 0.000 1.050 273 Y CB 1.884 40.143 38.460 -0.336 0.000 1.280 273 Y HN 0.692 nan 8.280 nan 0.000 0.474 274 G N 0.920 109.624 108.800 -0.160 0.000 2.415 274 G HA2 0.459 4.426 3.960 0.011 0.000 0.269 274 G HA3 0.459 4.426 3.960 0.011 0.000 0.269 274 G C -1.506 172.944 174.900 -0.749 0.000 1.209 274 G CA -0.123 44.772 45.100 -0.341 0.000 0.835 274 G HN 0.355 nan 8.290 nan 0.000 0.534 275 F N 0.369 119.744 119.950 -0.958 0.000 2.469 275 F HA 0.548 5.082 4.527 0.011 0.000 0.332 275 F C -0.504 174.607 175.800 -1.148 0.000 1.103 275 F CA -0.388 57.009 58.000 -1.005 0.000 0.979 275 F CB 2.228 40.268 39.000 -1.600 0.000 1.137 275 F HN 0.346 nan 8.300 nan 0.000 0.463 276 Y N 0.243 120.187 120.300 -0.593 0.000 2.462 276 Y HA 0.386 4.943 4.550 0.011 0.000 0.346 276 Y C 0.125 175.746 175.900 -0.466 0.000 0.976 276 Y CA -1.298 56.409 58.100 -0.654 0.000 1.044 276 Y CB 1.852 39.538 38.460 -1.291 0.000 1.230 276 Y HN 0.407 nan 8.280 nan 0.000 0.455 277 T N 2.685 117.228 114.554 -0.019 0.000 2.888 277 T HA -0.039 4.318 4.350 0.011 0.000 0.301 277 T C -0.193 174.627 174.700 0.200 0.000 1.001 277 T CA -0.114 62.051 62.100 0.108 0.000 1.147 277 T CB -0.109 68.843 68.868 0.141 0.000 0.931 277 T HN 0.465 nan 8.240 nan 0.000 0.541 278 H N 4.172 123.366 119.070 0.207 0.000 3.157 278 H HA 0.147 4.709 4.556 0.011 0.000 0.260 278 H C 0.998 176.482 175.328 0.260 0.000 1.232 278 H CA -0.425 55.830 56.048 0.344 0.000 1.488 278 H CB 0.084 30.026 29.762 0.300 0.000 1.548 278 H HN 0.392 nan 8.280 nan 0.000 0.487 279 V N 6.129 126.291 119.914 0.413 0.000 2.343 279 V HA -0.284 3.842 4.120 0.011 0.000 0.247 279 V C 2.211 178.524 176.094 0.365 0.000 1.051 279 V CA 1.814 64.321 62.300 0.346 0.000 1.036 279 V CB -0.864 31.135 31.823 0.293 0.000 0.654 279 V HN 0.598 nan 8.190 nan 0.000 0.451 280 F N 1.392 121.547 119.950 0.342 0.000 2.134 280 F HA -0.180 4.354 4.527 0.011 0.000 0.299 280 F C 2.482 178.405 175.800 0.206 0.000 1.097 280 F CA 1.915 60.069 58.000 0.257 0.000 1.264 280 F CB -0.332 38.811 39.000 0.239 0.000 1.001 280 F HN -0.034 nan 8.300 nan 0.000 0.479 281 R N 0.362 120.903 120.500 0.067 0.000 2.159 281 R HA -0.069 4.278 4.340 0.011 0.000 0.237 281 R C 1.507 177.724 176.300 -0.138 0.000 1.131 281 R CA 1.569 57.542 56.100 -0.213 0.000 0.982 281 R CB -0.503 29.631 30.300 -0.276 0.000 0.868 281 R HN 0.456 nan 8.270 nan 0.000 0.453 282 L N -0.456 120.773 121.223 0.010 0.000 2.769 282 L HA 0.226 4.572 4.340 0.011 0.000 0.240 282 L C 1.643 178.606 176.870 0.154 0.000 1.163 282 L CA -0.147 54.760 54.840 0.112 0.000 0.962 282 L CB 0.129 42.300 42.059 0.186 0.000 1.258 282 L HN 0.055 nan 8.230 nan 0.000 0.513 283 K N 1.072 121.468 120.400 -0.007 0.000 2.103 283 K HA -0.198 4.129 4.320 0.011 0.000 0.207 283 K C 1.833 178.433 176.600 -0.001 0.000 1.048 283 K CA 1.460 57.749 56.287 0.004 0.000 0.930 283 K CB 0.211 32.672 32.500 -0.064 0.000 0.716 283 K HN 0.159 nan 8.250 nan 0.000 0.444 284 K N -0.518 119.865 120.400 -0.028 0.000 2.074 284 K HA -0.215 4.112 4.320 0.011 0.000 0.209 284 K C 1.637 178.260 176.600 0.039 0.000 1.048 284 K CA 1.939 58.222 56.287 -0.007 0.000 0.926 284 K CB -0.331 32.166 32.500 -0.003 0.000 0.713 284 K HN 0.343 nan 8.250 nan 0.000 0.444 285 W N 1.222 122.502 121.300 -0.034 0.000 2.388 285 W HA -0.073 4.596 4.660 0.014 0.000 0.294 285 W C 1.412 177.895 176.519 -0.059 0.000 1.212 285 W CA 1.129 58.454 57.345 -0.034 0.000 1.271 285 W CB -0.119 29.354 29.460 0.022 0.000 1.126 285 W HN -0.055 nan 8.180 nan 0.000 0.535 286 I N 0.529 121.038 120.570 -0.101 0.000 2.142 286 I HA -0.361 3.816 4.170 0.011 0.000 0.240 286 I C 2.581 178.421 176.117 -0.462 0.000 1.078 286 I CA 1.857 62.937 61.300 -0.367 0.000 1.343 286 I CB -0.745 37.215 38.000 -0.067 0.000 1.046 286 I HN 0.012 nan 8.210 nan 0.000 0.405 287 Q N 0.366 120.001 119.800 -0.276 0.000 2.124 287 Q HA -0.230 4.117 4.340 0.011 0.000 0.202 287 Q C 2.287 178.100 176.000 -0.312 0.000 0.977 287 Q CA 1.422 57.069 55.803 -0.260 0.000 0.850 287 Q CB -0.009 28.643 28.738 -0.143 0.000 0.901 287 Q HN 0.233 nan 8.270 nan 0.000 0.429 288 K N 0.002 120.214 120.400 -0.312 0.000 2.009 288 K HA -0.153 4.174 4.320 0.011 0.000 0.210 288 K C 1.972 178.334 176.600 -0.397 0.000 1.049 288 K CA 1.320 57.426 56.287 -0.302 0.000 0.929 288 K CB -0.338 32.019 32.500 -0.239 0.000 0.714 288 K HN 0.116 nan 8.250 nan 0.000 0.440 289 V N 1.545 121.106 119.914 -0.589 0.000 2.343 289 V HA -0.256 3.870 4.120 0.011 0.000 0.247 289 V C 2.387 178.186 176.094 -0.492 0.000 1.051 289 V CA 1.630 63.610 62.300 -0.533 0.000 1.036 289 V CB -0.318 30.906 31.823 -0.998 0.000 0.654 289 V HN 0.250 nan 8.190 nan 0.000 0.451 290 I N -0.070 120.069 120.570 -0.719 0.000 2.202 290 I HA -0.195 3.982 4.170 0.011 0.000 0.242 290 I C 2.256 178.197 176.117 -0.293 0.000 1.091 290 I CA 1.558 62.417 61.300 -0.735 0.000 1.368 290 I CB -0.418 37.077 38.000 -0.841 0.000 1.058 290 I HN 0.294 nan 8.210 nan 0.000 0.410 291 D N 0.340 120.576 120.400 -0.275 0.000 2.084 291 D HA -0.174 4.473 4.640 0.011 0.000 0.194 291 D C 2.283 178.466 176.300 -0.195 0.000 0.990 291 D CA 1.118 55.009 54.000 -0.183 0.000 0.826 291 D CB -0.311 40.385 40.800 -0.174 0.000 0.971 291 D HN 0.293 nan 8.370 nan 0.000 0.453 292 Q N -0.727 118.880 119.800 -0.321 0.000 2.119 292 Q HA -0.016 4.330 4.340 0.011 0.000 0.201 292 Q C 0.695 176.366 176.000 -0.548 0.000 0.972 292 Q CA 0.749 56.250 55.803 -0.504 0.000 0.847 292 Q CB 0.032 28.298 28.738 -0.786 0.000 0.903 292 Q HN 0.318 nan 8.270 nan 0.000 0.433 293 F N 0.000 119.912 119.950 -0.063 0.000 2.286 293 F HA 0.000 4.531 4.527 0.006 0.000 0.279 293 F CA 0.000 58.038 58.000 0.064 0.000 1.383 293 F CB 0.000 39.028 39.000 0.047 0.000 1.145 293 F HN 0.000 nan 8.300 nan 0.000 0.574