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 1d3q_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 0.000 176.150 176.117 0.055 0.000 1.063 37 I CA 0.000 61.332 61.300 0.053 0.000 1.566 37 I CB 0.000 38.017 38.000 0.028 0.000 1.214 38 V N 5.744 125.696 119.914 0.063 0.000 2.432 38 V HA 0.384 4.512 4.120 0.013 0.000 0.275 38 V C 0.992 177.124 176.094 0.063 0.000 1.043 38 V CA -0.092 62.243 62.300 0.059 0.000 0.925 38 V CB 1.175 33.033 31.823 0.059 0.000 0.985 38 V HN 0.921 nan 8.190 nan 0.000 0.466 39 E N 2.604 122.835 120.200 0.052 0.000 2.868 39 E HA -0.176 4.182 4.350 0.013 0.000 0.278 39 E C 0.662 177.295 176.600 0.055 0.000 1.009 39 E CA 0.988 57.418 56.400 0.050 0.000 0.856 39 E CB -1.164 28.570 29.700 0.057 0.000 1.428 39 E HN 1.007 nan 8.360 nan 0.000 0.423 40 G N -0.937 107.893 108.800 0.049 0.000 2.829 40 G HA2 0.674 4.642 3.960 0.013 0.000 0.173 40 G HA3 0.674 4.642 3.960 0.013 0.000 0.173 40 G C -0.005 174.913 174.900 0.031 0.000 1.476 40 G CA 0.312 45.438 45.100 0.043 0.000 1.072 40 G HN 0.894 nan 8.290 nan 0.000 0.577 41 S N -1.632 114.080 115.700 0.020 0.000 2.587 41 S HA 0.382 4.860 4.470 0.013 0.000 0.269 41 S C -2.059 172.548 174.600 0.011 0.000 1.154 41 S CA -0.808 57.403 58.200 0.019 0.000 0.824 41 S CB 1.618 64.831 63.200 0.021 0.000 1.118 41 S HN 0.310 nan 8.310 nan 0.000 0.462 42 D N 1.779 122.191 120.400 0.021 0.000 2.425 42 D HA 0.539 5.187 4.640 0.013 0.000 0.247 42 D C 0.632 176.957 176.300 0.042 0.000 1.147 42 D CA 0.629 54.648 54.000 0.031 0.000 0.879 42 D CB 1.062 41.896 40.800 0.057 0.000 1.179 42 D HN 0.890 nan 8.370 nan 0.000 0.456 43 A N 3.109 125.956 122.820 0.044 0.000 2.386 43 A HA 0.164 4.492 4.320 0.013 0.000 0.248 43 A C 0.567 178.214 177.584 0.105 0.000 1.082 43 A CA -0.281 51.779 52.037 0.038 0.000 0.789 43 A CB 0.298 19.294 19.000 -0.006 0.000 1.025 43 A HN 0.568 nan 8.150 nan 0.000 0.490 44 E N 0.664 120.870 120.200 0.010 0.000 2.349 44 E HA 0.242 4.600 4.350 0.013 0.000 0.265 44 E C -0.117 176.428 176.600 -0.090 0.000 1.064 44 E CA -0.534 55.847 56.400 -0.031 0.000 0.886 44 E CB 0.622 30.290 29.700 -0.053 0.000 1.036 44 E HN 0.499 nan 8.360 nan 0.000 0.413 45 I N 1.995 122.454 120.570 -0.185 0.000 2.775 45 I HA -0.091 4.086 4.170 0.013 0.000 0.290 45 I C 1.499 177.561 176.117 -0.092 0.000 1.203 45 I CA 1.128 62.289 61.300 -0.232 0.000 1.433 45 I CB -0.278 37.603 38.000 -0.199 0.000 1.354 45 I HN 0.952 nan 8.210 nan 0.000 0.579 46 G N 5.317 114.098 108.800 -0.031 0.000 2.166 46 G HA2 -0.344 3.623 3.960 0.013 0.000 0.260 46 G HA3 -0.344 3.623 3.960 0.013 0.000 0.260 46 G C 1.023 175.776 174.900 -0.245 0.000 0.986 46 G CA 0.698 45.743 45.100 -0.091 0.000 0.683 46 G HN 0.642 nan 8.290 nan 0.000 0.527 47 M N -0.154 119.302 119.600 -0.240 0.000 2.132 47 M HA 0.066 4.554 4.480 0.013 0.000 0.263 47 M C 0.862 176.814 176.300 -0.580 0.000 1.065 47 M CA 1.816 56.919 55.300 -0.328 0.000 1.122 47 M CB 0.172 32.641 32.600 -0.218 0.000 1.365 47 M HN 0.175 nan 8.290 nan 0.000 0.411 48 S N 0.630 115.970 115.700 -0.601 0.000 2.060 48 S HA 0.265 4.743 4.470 0.013 0.000 0.156 48 S C -1.900 172.098 174.600 -1.002 0.000 1.690 48 S CA -1.134 56.462 58.200 -1.005 0.000 1.238 48 S CB 0.882 63.757 63.200 -0.542 0.000 1.150 48 S HN 0.259 nan 8.310 nan 0.000 0.437 49 P HA -0.092 nan 4.420 nan 0.000 0.221 49 P C 0.901 178.007 177.300 -0.324 0.000 1.145 49 P CA 1.054 63.836 63.100 -0.529 0.000 0.795 49 P CB -0.190 31.269 31.700 -0.401 0.000 0.775 50 W N -0.445 120.841 121.300 -0.024 0.000 2.770 50 W HA 0.293 4.960 4.660 0.012 0.000 0.256 50 W C 0.854 177.392 176.519 0.033 0.000 1.291 50 W CA -0.539 56.800 57.345 -0.011 0.000 1.396 50 W CB -1.788 27.651 29.460 -0.035 0.000 1.114 50 W HN -0.129 nan 8.180 nan 0.000 0.637 51 Q N 1.958 121.796 119.800 0.063 0.000 2.349 51 Q HA 0.271 4.619 4.340 0.013 0.000 0.287 51 Q C -0.605 175.521 176.000 0.211 0.000 1.044 51 Q CA 0.476 56.354 55.803 0.126 0.000 0.918 51 Q CB 0.834 29.531 28.738 -0.068 0.000 1.242 51 Q HN 0.113 nan 8.270 nan 0.000 0.405 52 V N 4.430 124.502 119.914 0.264 0.000 3.102 52 V HA 0.539 4.667 4.120 0.013 0.000 0.312 52 V C -0.697 175.657 176.094 0.433 0.000 1.135 52 V CA -1.016 61.468 62.300 0.307 0.000 1.022 52 V CB 2.131 34.093 31.823 0.233 0.000 1.056 52 V HN 0.963 nan 8.190 nan 0.000 0.436 53 M N 3.133 122.953 119.600 0.367 0.000 2.253 53 M HA 0.555 5.043 4.480 0.013 0.000 0.314 53 M C -1.930 174.504 176.300 0.222 0.000 1.019 53 M CA -0.563 54.946 55.300 0.349 0.000 0.932 53 M CB 1.510 34.159 32.600 0.081 0.000 1.606 53 M HN 0.508 nan 8.290 nan 0.000 0.430 54 L N 5.680 127.031 121.223 0.213 0.000 2.282 54 L HA 0.356 4.704 4.340 0.013 0.000 0.287 54 L C -1.330 175.623 176.870 0.138 0.000 1.075 54 L CA -0.121 54.804 54.840 0.142 0.000 0.839 54 L CB 0.270 42.387 42.059 0.096 0.000 1.219 54 L HN 0.722 nan 8.230 nan 0.000 0.434 55 F N 4.533 124.453 119.950 -0.050 0.000 2.415 55 F HA 0.354 4.888 4.527 0.012 0.000 0.348 55 F C 0.674 176.397 175.800 -0.129 0.000 1.119 55 F CA -0.514 57.436 58.000 -0.083 0.000 1.069 55 F CB 0.900 39.855 39.000 -0.076 0.000 1.124 55 F HN 0.343 nan 8.300 nan 0.000 0.472 56 R N 5.581 125.691 120.500 -0.650 0.000 2.298 56 R HA 0.124 4.472 4.340 0.013 0.000 0.310 56 R C 1.155 177.174 176.300 -0.469 0.000 1.068 56 R CA -0.070 55.711 56.100 -0.532 0.000 0.957 56 R CB 1.047 31.044 30.300 -0.505 0.000 1.003 56 R HN 0.864 nan 8.270 nan 0.000 0.454 57 K N 0.985 121.255 120.400 -0.217 0.000 1.969 57 K HA -0.104 4.224 4.320 0.013 0.000 0.216 57 K C 0.325 176.859 176.600 -0.110 0.000 1.048 57 K CA 1.826 58.059 56.287 -0.090 0.000 0.948 57 K CB -0.062 32.409 32.500 -0.048 0.000 0.726 57 K HN 0.619 nan 8.250 nan 0.000 0.442 58 S N 1.663 117.301 115.700 -0.103 0.000 2.672 58 S HA 0.367 4.845 4.470 0.013 0.000 0.291 58 S C -2.636 171.921 174.600 -0.070 0.000 1.145 58 S CA -1.566 56.587 58.200 -0.078 0.000 1.013 58 S CB 1.942 65.119 63.200 -0.037 0.000 1.017 58 S HN 0.049 nan 8.310 nan 0.000 0.487 59 P HA 0.189 nan 4.420 nan 0.000 0.279 59 P C -0.768 176.408 177.300 -0.208 0.000 1.239 59 P CA -0.418 62.620 63.100 -0.103 0.000 0.789 59 P CB 0.488 32.144 31.700 -0.074 0.000 0.933 60 Q N 2.275 121.960 119.800 -0.191 0.000 2.242 60 Q HA 0.029 4.377 4.340 0.013 0.000 0.284 60 Q C 0.473 176.144 176.000 -0.549 0.000 1.130 60 Q CA 0.946 56.527 55.803 -0.370 0.000 0.940 60 Q CB -0.086 28.700 28.738 0.079 0.000 1.146 60 Q HN 0.570 nan 8.270 nan 0.000 0.388 61 E N 1.250 120.827 120.200 -1.038 0.000 2.423 61 E HA 0.353 4.711 4.350 0.013 0.000 0.280 61 E C -1.532 174.745 176.600 -0.539 0.000 1.030 61 E CA -1.050 55.004 56.400 -0.576 0.000 0.812 61 E CB 0.777 30.315 29.700 -0.270 0.000 1.313 61 E HN 0.272 nan 8.360 nan 0.000 0.456 62 L N 2.707 123.851 121.223 -0.131 0.000 2.369 62 L HA 0.249 4.597 4.340 0.013 0.000 0.279 62 L C -0.351 176.524 176.870 0.008 0.000 1.108 62 L CA 0.171 55.028 54.840 0.029 0.000 0.852 62 L CB 0.278 42.410 42.059 0.121 0.000 1.169 62 L HN 0.831 nan 8.230 nan 0.000 0.452 63 L N 3.825 125.052 121.223 0.007 0.000 2.262 63 L HA 0.238 4.586 4.340 0.013 0.000 0.197 63 L C 0.510 177.447 176.870 0.111 0.000 1.073 63 L CA 0.292 55.149 54.840 0.028 0.000 0.800 63 L CB 0.092 42.111 42.059 -0.066 0.000 0.987 63 L HN 0.618 nan 8.230 nan 0.000 0.470 64 c N -1.962 116.714 118.600 0.128 0.000 3.314 64 c HA 0.642 5.220 4.570 0.013 0.000 0.344 64 c C 0.202 174.410 174.090 0.197 0.000 1.461 64 c CA -0.931 55.490 56.329 0.153 0.000 1.249 64 c CB 1.135 43.704 42.510 0.100 0.000 1.632 64 c HN 0.431 nan 8.230 nan 0.000 0.452 65 G N -0.057 108.855 108.800 0.188 0.000 2.521 65 G HA2 0.890 4.858 3.960 0.013 0.000 0.323 65 G HA3 0.890 4.858 3.960 0.013 0.000 0.323 65 G C -0.744 174.264 174.900 0.179 0.000 1.211 65 G CA 0.414 45.641 45.100 0.211 0.000 0.979 65 G HN 1.584 nan 8.290 nan 0.000 0.490 66 A N -0.828 122.108 122.820 0.194 0.000 2.493 66 A HA 0.878 5.206 4.320 0.013 0.000 0.300 66 A C -0.463 177.245 177.584 0.207 0.000 1.152 66 A CA 0.184 52.332 52.037 0.186 0.000 0.643 66 A CB 1.116 20.224 19.000 0.180 0.000 1.316 66 A HN 2.180 nan 8.150 nan 0.000 0.469 67 S N -0.696 115.129 115.700 0.208 0.000 2.546 67 S HA 0.650 5.128 4.470 0.013 0.000 0.274 67 S C -1.361 173.371 174.600 0.221 0.000 1.121 67 S CA -0.495 57.844 58.200 0.232 0.000 0.887 67 S CB 1.370 64.690 63.200 0.200 0.000 1.094 67 S HN 1.938 nan 8.310 nan 0.000 0.474 68 L N 4.117 125.486 121.223 0.242 0.000 2.260 68 L HA 0.562 4.910 4.340 0.013 0.000 0.289 68 L C 0.663 177.634 176.870 0.169 0.000 1.057 68 L CA -0.386 54.582 54.840 0.213 0.000 0.811 68 L CB 0.472 42.655 42.059 0.207 0.000 1.184 68 L HN 0.858 nan 8.230 nan 0.000 0.429 69 I N 1.256 121.932 120.570 0.176 0.000 3.854 69 I HA 0.337 4.515 4.170 0.013 0.000 0.312 69 I C 0.694 176.892 176.117 0.135 0.000 1.273 69 I CA 0.361 61.735 61.300 0.123 0.000 1.298 69 I CB 0.032 38.105 38.000 0.122 0.000 1.071 69 I HN 0.631 nan 8.210 nan 0.000 0.428 70 S N 1.079 116.915 115.700 0.227 0.000 2.800 70 S HA 0.224 4.702 4.470 0.013 0.000 0.293 70 S C -0.334 174.482 174.600 0.360 0.000 1.209 70 S CA 0.111 58.482 58.200 0.284 0.000 0.884 70 S CB 0.940 64.338 63.200 0.330 0.000 1.244 70 S HN 0.292 nan 8.310 nan 0.000 0.540 71 D N -0.446 120.161 120.400 0.345 0.000 2.349 71 D HA 0.200 4.848 4.640 0.013 0.000 0.215 71 D C 1.160 177.519 176.300 0.099 0.000 1.016 71 D CA 0.260 54.401 54.000 0.234 0.000 0.870 71 D CB -0.047 40.750 40.800 -0.005 0.000 0.917 71 D HN 0.448 nan 8.370 nan 0.000 0.524 72 R N -1.580 118.962 120.500 0.071 0.000 2.538 72 R HA 0.222 4.570 4.340 0.013 0.000 0.372 72 R C -1.025 174.993 176.300 -0.470 0.000 0.950 72 R CA -0.392 55.597 56.100 -0.186 0.000 1.168 72 R CB 0.623 30.764 30.300 -0.266 0.000 1.542 72 R HN 0.081 nan 8.270 nan 0.000 0.536 73 W N 0.362 121.718 121.300 0.094 0.000 2.739 73 W HA 0.476 5.143 4.660 0.012 0.000 0.331 73 W C -0.578 176.003 176.519 0.103 0.000 1.049 73 W CA -0.688 56.709 57.345 0.086 0.000 1.234 73 W CB 1.746 31.240 29.460 0.057 0.000 1.404 73 W HN -0.357 nan 8.180 nan 0.000 0.477 74 V N 4.534 124.648 119.914 0.333 0.000 2.628 74 V HA 0.490 4.618 4.120 0.013 0.000 0.306 74 V C -0.955 175.308 176.094 0.282 0.000 1.045 74 V CA -1.090 61.365 62.300 0.259 0.000 0.905 74 V CB 1.739 33.677 31.823 0.191 0.000 0.997 74 V HN 0.346 nan 8.190 nan 0.000 0.436 75 L N 4.225 125.590 121.223 0.237 0.000 2.325 75 L HA 0.836 5.184 4.340 0.013 0.000 0.281 75 L C -0.187 176.802 176.870 0.197 0.000 1.004 75 L CA 0.786 55.762 54.840 0.225 0.000 0.823 75 L CB 1.721 43.901 42.059 0.201 0.000 1.236 75 L HN 0.828 nan 8.230 nan 0.000 0.415 76 T N 3.083 117.749 114.554 0.187 0.000 2.778 76 T HA 0.839 5.197 4.350 0.013 0.000 0.293 76 T C -1.012 173.744 174.700 0.092 0.000 1.144 76 T CA -0.072 62.108 62.100 0.135 0.000 1.010 76 T CB 1.365 70.299 68.868 0.110 0.000 1.325 76 T HN 0.844 nan 8.240 nan 0.000 0.515 77 A N 0.737 123.562 122.820 0.008 0.000 2.354 77 A HA 0.683 5.011 4.320 0.013 0.000 0.269 77 A C 1.490 178.963 177.584 -0.184 0.000 1.109 77 A CA 0.285 52.279 52.037 -0.073 0.000 0.800 77 A CB 0.081 18.998 19.000 -0.137 0.000 1.045 77 A HN 1.139 nan 8.150 nan 0.000 0.489 78 A N 1.208 123.873 122.820 -0.259 0.000 1.898 78 A HA -0.145 4.183 4.320 0.013 0.000 0.216 78 A C 1.791 179.162 177.584 -0.356 0.000 1.181 78 A CA 1.676 53.456 52.037 -0.428 0.000 0.620 78 A CB -1.078 17.341 19.000 -0.969 0.000 0.819 78 A HN 1.130 nan 8.150 nan 0.000 0.442 79 H N -1.580 117.364 119.070 -0.211 0.000 2.557 79 H HA -0.104 4.460 4.556 0.014 0.000 0.287 79 H C 1.614 176.985 175.328 0.070 0.000 1.043 79 H CA 1.288 57.357 56.048 0.036 0.000 1.226 79 H CB -0.582 29.164 29.762 -0.027 0.000 1.361 79 H HN 0.432 nan 8.280 nan 0.000 0.592 80 c N 0.368 118.783 118.600 -0.308 0.000 2.485 80 c HA 0.041 4.619 4.570 0.013 0.000 0.278 80 c C 2.450 176.647 174.090 0.177 0.000 1.356 80 c CA -0.017 56.267 56.329 -0.075 0.000 1.747 80 c CB -0.458 41.978 42.510 -0.123 0.000 2.001 80 c HN 0.433 nan 8.230 nan 0.000 0.501 81 L N -0.935 120.363 121.223 0.123 0.000 2.408 81 L HA 0.378 4.725 4.340 0.013 0.000 0.215 81 L C 0.142 177.079 176.870 0.111 0.000 1.081 81 L CA 1.067 56.033 54.840 0.211 0.000 0.840 81 L CB -0.425 41.713 42.059 0.131 0.000 1.002 81 L HN 0.180 nan 8.230 nan 0.000 0.468 82 L N -0.953 120.318 121.223 0.080 0.000 2.476 82 L HA 0.505 4.853 4.340 0.013 0.000 0.269 82 L C -1.959 175.001 176.870 0.150 0.000 0.965 82 L CA -0.515 54.342 54.840 0.029 0.000 0.845 82 L CB 1.809 43.875 42.059 0.013 0.000 1.259 82 L HN 0.041 nan 8.230 nan 0.000 0.403 83 Y N 7.229 127.410 120.300 -0.199 0.000 2.472 83 Y HA 0.398 4.956 4.550 0.013 0.000 0.324 83 Y C -2.510 173.176 175.900 -0.357 0.000 1.160 83 Y CA -1.716 56.228 58.100 -0.259 0.000 1.381 83 Y CB 1.067 39.458 38.460 -0.116 0.000 1.125 83 Y HN 0.501 nan 8.280 nan 0.000 0.541 84 P HA -0.149 nan 4.420 nan 0.000 0.216 84 P C -1.410 175.577 177.300 -0.521 0.000 1.157 84 P CA 2.063 64.750 63.100 -0.687 0.000 0.880 84 P CB -0.420 30.685 31.700 -0.991 0.000 0.791 85 P HA -0.161 nan 4.420 nan 0.000 0.216 85 P C 0.576 177.803 177.300 -0.121 0.000 1.154 85 P CA 1.387 64.174 63.100 -0.523 0.000 0.865 85 P CB -0.484 30.639 31.700 -0.961 0.000 0.789 86 W N -0.372 120.787 121.300 -0.234 0.000 3.151 86 W HA 0.194 4.862 4.660 0.013 0.000 0.424 86 W C 0.055 176.532 176.519 -0.070 0.000 1.012 86 W CA -0.667 56.666 57.345 -0.020 0.000 2.018 86 W CB -1.376 28.198 29.460 0.190 0.000 1.087 86 W HN 0.099 nan 8.180 nan 0.000 0.740 87 D N 0.523 120.945 120.400 0.037 0.000 2.751 87 D HA -0.237 4.411 4.640 0.013 0.000 0.233 87 D C 0.261 176.489 176.300 -0.118 0.000 1.149 87 D CA 1.171 55.137 54.000 -0.057 0.000 0.682 87 D CB -0.830 39.954 40.800 -0.027 0.000 1.068 87 D HN 0.278 nan 8.370 nan 0.000 0.429 88 K N 1.117 121.440 120.400 -0.128 0.000 2.265 88 K HA 0.375 4.702 4.320 0.013 0.000 0.267 88 K C -0.384 175.985 176.600 -0.384 0.000 0.994 88 K CA -0.606 55.493 56.287 -0.314 0.000 0.860 88 K CB 0.826 33.293 32.500 -0.055 0.000 1.099 88 K HN -0.071 nan 8.250 nan 0.000 0.448 89 N N 5.033 123.375 118.700 -0.597 0.000 3.111 89 N HA 0.152 4.900 4.740 0.013 0.000 0.200 89 N C -1.833 173.512 175.510 -0.274 0.000 1.464 89 N CA -0.416 52.427 53.050 -0.345 0.000 0.758 89 N CB -0.101 38.251 38.487 -0.226 0.000 1.548 89 N HN 0.293 nan 8.380 nan 0.000 0.595 90 F N 0.467 120.420 119.950 0.004 0.000 2.380 90 F HA 0.520 5.054 4.527 0.012 0.000 0.325 90 F C 1.689 177.484 175.800 -0.009 0.000 1.136 90 F CA -0.117 57.882 58.000 -0.001 0.000 1.171 90 F CB 0.907 39.912 39.000 0.008 0.000 1.230 90 F HN 0.124 nan 8.300 nan 0.000 0.554 91 T N -1.969 112.708 114.554 0.205 0.000 2.926 91 T HA 0.364 4.721 4.350 0.013 0.000 0.289 91 T C 0.676 175.412 174.700 0.059 0.000 1.054 91 T CA -0.783 61.370 62.100 0.089 0.000 1.015 91 T CB 1.565 70.461 68.868 0.048 0.000 1.167 91 T HN 0.425 nan 8.240 nan 0.000 0.526 92 E N 0.754 120.964 120.200 0.017 0.000 2.086 92 E HA -0.186 4.172 4.350 0.013 0.000 0.200 92 E C 1.612 178.213 176.600 0.001 0.000 1.012 92 E CA 1.621 58.021 56.400 -0.001 0.000 0.812 92 E CB -0.383 29.302 29.700 -0.026 0.000 0.743 92 E HN 0.562 nan 8.360 nan 0.000 0.453 93 N N 0.260 118.963 118.700 0.005 0.000 2.571 93 N HA -0.064 4.684 4.740 0.013 0.000 0.189 93 N C 0.244 175.757 175.510 0.005 0.000 1.154 93 N CA 0.531 53.583 53.050 0.003 0.000 0.907 93 N CB 0.168 38.657 38.487 0.004 0.000 0.977 93 N HN 0.124 nan 8.380 nan 0.000 0.449 94 D N -0.562 119.846 120.400 0.013 0.000 2.305 94 D HA 0.079 4.727 4.640 0.013 0.000 0.206 94 D C 0.509 176.752 176.300 -0.095 0.000 0.974 94 D CA 0.458 54.454 54.000 -0.007 0.000 0.871 94 D CB 0.444 41.292 40.800 0.081 0.000 0.947 94 D HN 0.219 nan 8.370 nan 0.000 0.516 95 L N -2.172 119.004 121.223 -0.078 0.000 2.322 95 L HA 0.594 4.941 4.340 0.013 0.000 0.252 95 L C -0.927 175.935 176.870 -0.012 0.000 1.055 95 L CA -0.966 53.819 54.840 -0.092 0.000 0.849 95 L CB 1.556 43.514 42.059 -0.169 0.000 1.446 95 L HN -0.301 nan 8.230 nan 0.000 0.416 96 L N 0.673 121.919 121.223 0.038 0.000 2.370 96 L HA 0.658 5.006 4.340 0.013 0.000 0.266 96 L C -0.798 176.127 176.870 0.092 0.000 1.002 96 L CA -0.963 53.921 54.840 0.073 0.000 0.818 96 L CB 2.710 44.838 42.059 0.115 0.000 1.325 96 L HN 0.300 nan 8.230 nan 0.000 0.418 97 V N 2.833 122.788 119.914 0.068 0.000 2.357 97 V HA 0.407 4.535 4.120 0.013 0.000 0.284 97 V C -0.255 175.878 176.094 0.064 0.000 1.018 97 V CA -0.437 61.912 62.300 0.081 0.000 0.841 97 V CB 1.503 33.373 31.823 0.077 0.000 0.991 97 V HN 0.635 nan 8.190 nan 0.000 0.437 98 R N 5.975 126.510 120.500 0.058 0.000 2.246 98 R HA 0.636 4.983 4.340 0.013 0.000 0.332 98 R C -0.892 175.446 176.300 0.064 0.000 0.974 98 R CA -0.322 55.784 56.100 0.010 0.000 0.837 98 R CB 1.391 31.625 30.300 -0.111 0.000 1.145 98 R HN 0.588 nan 8.270 nan 0.000 0.467 99 I N 0.601 121.217 120.570 0.078 0.000 2.525 99 I HA 0.411 4.589 4.170 0.013 0.000 0.301 99 I C 1.162 177.340 176.117 0.101 0.000 0.992 99 I CA -0.392 60.980 61.300 0.119 0.000 1.162 99 I CB 1.963 40.043 38.000 0.134 0.000 1.332 99 I HN 0.850 nan 8.210 nan 0.000 0.458 100 G N 3.017 111.895 108.800 0.130 0.000 2.157 100 G HA2 -0.215 3.753 3.960 0.013 0.000 0.248 100 G HA3 -0.215 3.753 3.960 0.013 0.000 0.248 100 G C 0.172 175.118 174.900 0.077 0.000 0.979 100 G CA -0.358 44.811 45.100 0.115 0.000 0.650 100 G HN 0.586 nan 8.290 nan 0.000 0.529 101 K N -1.078 119.394 120.400 0.121 0.000 2.138 101 K HA 0.562 4.890 4.320 0.013 0.000 0.251 101 K C 0.757 177.545 176.600 0.313 0.000 1.015 101 K CA 0.016 56.359 56.287 0.094 0.000 0.917 101 K CB 1.074 33.507 32.500 -0.112 0.000 1.021 101 K HN 0.351 nan 8.250 nan 0.000 0.485 102 H N -0.661 118.481 119.070 0.121 0.000 2.312 102 H HA 0.094 4.658 4.556 0.013 0.000 0.215 102 H C 0.052 175.523 175.328 0.237 0.000 0.870 102 H CA 0.188 56.359 56.048 0.204 0.000 0.982 102 H CB 0.441 30.224 29.762 0.036 0.000 1.330 102 H HN 0.461 nan 8.280 nan 0.000 0.399 103 S N 0.603 116.291 115.700 -0.021 0.000 2.565 103 S HA 0.179 4.657 4.470 0.013 0.000 0.274 103 S C 1.381 175.792 174.600 -0.315 0.000 1.309 103 S CA -0.389 57.730 58.200 -0.134 0.000 1.043 103 S CB 1.220 64.368 63.200 -0.087 0.000 0.939 103 S HN 0.544 nan 8.310 nan 0.000 0.504 104 R N 1.744 122.048 120.500 -0.327 0.000 2.055 104 R HA -0.066 4.282 4.340 0.013 0.000 0.228 104 R C 2.114 178.191 176.300 -0.372 0.000 1.143 104 R CA 2.206 57.972 56.100 -0.556 0.000 0.945 104 R CB -0.942 29.227 30.300 -0.218 0.000 0.841 104 R HN 0.868 nan 8.270 nan 0.000 0.429 105 T N -1.431 113.009 114.554 -0.189 0.000 3.035 105 T HA 0.120 4.478 4.350 0.013 0.000 0.259 105 T C 1.193 175.827 174.700 -0.111 0.000 1.078 105 T CA -0.217 61.812 62.100 -0.117 0.000 1.132 105 T CB -0.020 68.819 68.868 -0.048 0.000 0.900 105 T HN -0.010 nan 8.240 nan 0.000 0.480 106 R N 1.255 121.687 120.500 -0.114 0.000 2.543 106 R HA 0.129 4.477 4.340 0.013 0.000 0.277 106 R C -0.998 175.255 176.300 -0.080 0.000 1.074 106 R CA -0.535 55.519 56.100 -0.078 0.000 1.076 106 R CB 0.150 30.404 30.300 -0.077 0.000 0.993 106 R HN 0.450 nan 8.270 nan 0.000 0.459 107 Y N 3.735 123.942 120.300 -0.155 0.000 2.613 107 Y HA 0.080 4.637 4.550 0.013 0.000 0.354 107 Y C -0.415 175.405 175.900 -0.133 0.000 1.063 107 Y CA -0.287 57.711 58.100 -0.169 0.000 1.384 107 Y CB 0.225 38.599 38.460 -0.143 0.000 1.199 107 Y HN 0.545 nan 8.280 nan 0.000 0.517 108 E N 6.256 126.168 120.200 -0.479 0.000 1.842 108 E HA 0.022 4.379 4.350 0.013 0.000 0.278 108 E C -0.000 176.220 176.600 -0.633 0.000 1.171 108 E CA -0.221 55.901 56.400 -0.463 0.000 1.127 108 E CB -0.032 29.493 29.700 -0.292 0.000 1.100 108 E HN 0.545 nan 8.360 nan 0.000 0.456 109 R N 2.418 122.467 120.500 -0.752 0.000 2.494 109 R HA -0.153 4.195 4.340 0.013 0.000 0.291 109 R C 0.131 176.248 176.300 -0.305 0.000 0.953 109 R CA 0.621 56.372 56.100 -0.582 0.000 1.098 109 R CB 0.053 30.160 30.300 -0.322 0.000 0.911 109 R HN 0.465 nan 8.270 nan 0.000 0.407 110 N N 1.863 120.434 118.700 -0.215 0.000 2.972 110 N HA -0.239 4.509 4.740 0.013 0.000 0.225 110 N C 0.178 175.626 175.510 -0.103 0.000 0.883 110 N CA 1.954 54.936 53.050 -0.113 0.000 1.010 110 N CB -0.955 37.481 38.487 -0.086 0.000 1.052 110 N HN 0.621 nan 8.380 nan 0.000 0.598 111 I N 0.455 120.917 120.570 -0.179 0.000 3.393 111 I HA 0.027 4.205 4.170 0.013 0.000 0.250 111 I C 1.106 177.159 176.117 -0.106 0.000 1.122 111 I CA -0.073 61.117 61.300 -0.183 0.000 1.484 111 I CB 0.001 37.773 38.000 -0.379 0.000 1.468 111 I HN 0.144 nan 8.210 nan 0.000 0.461 112 E N 3.052 123.158 120.200 -0.156 0.000 2.373 112 E HA 0.211 4.569 4.350 0.013 0.000 0.263 112 E C -0.841 175.744 176.600 -0.025 0.000 1.073 112 E CA -0.394 55.958 56.400 -0.080 0.000 0.894 112 E CB 0.849 30.477 29.700 -0.121 0.000 1.008 112 E HN -0.055 nan 8.360 nan 0.000 0.420 113 K N 3.022 123.438 120.400 0.026 0.000 2.426 113 K HA 0.427 4.755 4.320 0.013 0.000 0.254 113 K C -0.622 176.007 176.600 0.048 0.000 0.936 113 K CA -0.609 55.708 56.287 0.049 0.000 0.801 113 K CB 1.617 34.153 32.500 0.060 0.000 1.139 113 K HN 0.567 nan 8.250 nan 0.000 0.424 114 I N 1.411 122.009 120.570 0.047 0.000 2.353 114 I HA 0.293 4.471 4.170 0.013 0.000 0.293 114 I C 0.247 176.378 176.117 0.023 0.000 0.992 114 I CA -0.449 60.865 61.300 0.024 0.000 1.268 114 I CB 1.561 39.563 38.000 0.003 0.000 1.387 114 I HN 0.311 nan 8.210 nan 0.000 0.478 115 S N 6.116 121.831 115.700 0.025 0.000 2.600 115 S HA 0.671 5.149 4.470 0.013 0.000 0.300 115 S C -0.398 174.209 174.600 0.011 0.000 1.087 115 S CA -0.790 57.419 58.200 0.016 0.000 0.965 115 S CB 2.187 65.399 63.200 0.019 0.000 1.089 115 S HN 0.468 nan 8.310 nan 0.000 0.496 116 M N 1.956 121.554 119.600 -0.003 0.000 2.537 116 M HA 0.512 4.999 4.480 0.013 0.000 0.324 116 M C -1.249 175.040 176.300 -0.019 0.000 1.187 116 M CA -0.600 54.696 55.300 -0.007 0.000 0.993 116 M CB 1.110 33.703 32.600 -0.012 0.000 1.666 116 M HN 0.385 nan 8.290 nan 0.000 0.461 117 L N 1.024 122.236 121.223 -0.018 0.000 2.307 117 L HA 0.325 4.673 4.340 0.013 0.000 0.282 117 L C 1.067 177.911 176.870 -0.044 0.000 1.051 117 L CA -0.182 54.639 54.840 -0.031 0.000 0.804 117 L CB 1.270 43.322 42.059 -0.011 0.000 1.197 117 L HN 0.823 nan 8.230 nan 0.000 0.431 118 E N 1.623 121.783 120.200 -0.067 0.000 2.166 118 E HA 0.036 4.394 4.350 0.013 0.000 0.192 118 E C -0.162 176.396 176.600 -0.071 0.000 0.967 118 E CA 0.581 56.942 56.400 -0.064 0.000 0.840 118 E CB 0.737 30.392 29.700 -0.076 0.000 0.795 118 E HN 0.411 nan 8.360 nan 0.000 0.470 119 K N 0.343 120.696 120.400 -0.077 0.000 2.561 119 K HA 0.397 4.725 4.320 0.013 0.000 0.254 119 K C -1.615 174.907 176.600 -0.130 0.000 0.942 119 K CA -0.244 55.952 56.287 -0.152 0.000 0.818 119 K CB 1.493 33.879 32.500 -0.190 0.000 1.306 119 K HN -0.030 nan 8.250 nan 0.000 0.435 120 I N 4.345 124.787 120.570 -0.215 0.000 2.385 120 I HA 0.367 4.545 4.170 0.013 0.000 0.294 120 I C -0.840 175.137 176.117 -0.234 0.000 0.988 120 I CA -0.805 60.454 61.300 -0.068 0.000 1.265 120 I CB 0.845 38.842 38.000 -0.006 0.000 1.388 120 I HN 0.548 nan 8.210 nan 0.000 0.480 121 Y N 6.341 126.746 120.300 0.175 0.000 2.338 121 Y HA 0.529 5.085 4.550 0.010 0.000 0.333 121 Y C -0.256 175.863 175.900 0.366 0.000 0.968 121 Y CA -0.559 57.682 58.100 0.236 0.000 1.123 121 Y CB 1.444 40.043 38.460 0.231 0.000 1.165 121 Y HN 0.321 nan 8.280 nan 0.000 0.452 122 I N 2.847 123.653 120.570 0.394 0.000 2.525 122 I HA 0.204 4.382 4.170 0.013 0.000 0.301 122 I C 0.159 176.391 176.117 0.191 0.000 0.992 122 I CA -0.930 60.523 61.300 0.256 0.000 1.162 122 I CB 0.933 39.011 38.000 0.130 0.000 1.332 122 I HN 0.582 nan 8.210 nan 0.000 0.458 123 H N 7.813 126.709 119.070 -0.290 0.000 3.046 123 H HA 0.054 4.619 4.556 0.014 0.000 0.303 123 H C -1.657 173.558 175.328 -0.189 0.000 1.002 123 H CA -1.260 54.365 56.048 -0.706 0.000 1.460 123 H CB 1.150 30.384 29.762 -0.880 0.000 1.493 123 H HN 0.336 nan 8.280 nan 0.000 0.559 124 P HA -0.120 nan 4.420 nan 0.000 0.227 124 P C 0.314 177.726 177.300 0.186 0.000 1.145 124 P CA 1.092 64.242 63.100 0.083 0.000 0.769 124 P CB 0.307 32.029 31.700 0.037 0.000 0.769 125 R N -0.936 119.800 120.500 0.392 0.000 2.734 125 R HA 0.158 4.505 4.340 0.013 0.000 0.395 125 R C -0.494 175.862 176.300 0.093 0.000 1.096 125 R CA -0.717 55.502 56.100 0.198 0.000 1.071 125 R CB -0.036 30.352 30.300 0.147 0.000 1.348 125 R HN 0.109 nan 8.270 nan 0.000 0.600 126 Y N 1.736 122.057 120.300 0.035 0.000 2.486 126 Y HA 0.173 4.731 4.550 0.014 0.000 0.348 126 Y C 0.038 175.954 175.900 0.027 0.000 1.000 126 Y CA -1.172 56.940 58.100 0.020 0.000 1.253 126 Y CB 0.386 38.923 38.460 0.128 0.000 1.140 126 Y HN -0.032 nan 8.280 nan 0.000 0.526 127 N N 8.075 126.628 118.700 -0.244 0.000 2.968 127 N HA -0.004 4.744 4.740 0.013 0.000 0.271 127 N C 0.687 175.835 175.510 -0.604 0.000 1.174 127 N CA -0.314 52.468 53.050 -0.447 0.000 1.096 127 N CB -0.243 38.064 38.487 -0.299 0.000 1.403 127 N HN 0.907 nan 8.380 nan 0.000 0.522 128 W N 2.814 123.621 121.300 -0.822 0.000 2.678 128 W HA 0.054 4.722 4.660 0.013 0.000 0.256 128 W C 0.657 176.970 176.519 -0.343 0.000 1.280 128 W CA -0.206 56.740 57.345 -0.663 0.000 1.345 128 W CB -0.359 28.691 29.460 -0.684 0.000 1.118 128 W HN 0.283 nan 8.180 nan 0.000 0.629 129 R N 0.765 120.742 120.500 -0.872 0.000 2.148 129 R HA -0.007 4.341 4.340 0.013 0.000 0.223 129 R C 1.938 178.003 176.300 -0.392 0.000 1.088 129 R CA 1.426 57.115 56.100 -0.686 0.000 0.985 129 R CB -0.117 29.651 30.300 -0.888 0.000 0.880 129 R HN 0.332 nan 8.270 nan 0.000 0.451 130 E N 0.834 120.805 120.200 -0.381 0.000 2.625 130 E HA -0.022 4.336 4.350 0.013 0.000 0.185 130 E C 0.178 176.576 176.600 -0.337 0.000 1.085 130 E CA 0.280 56.494 56.400 -0.309 0.000 1.137 130 E CB 0.454 29.986 29.700 -0.279 0.000 1.687 130 E HN 0.279 nan 8.360 nan 0.000 0.512 131 N N 0.758 119.246 118.700 -0.353 0.000 2.299 131 N HA 0.131 4.879 4.740 0.013 0.000 0.246 131 N C 0.200 175.437 175.510 -0.455 0.000 1.254 131 N CA -0.089 52.676 53.050 -0.475 0.000 0.879 131 N CB 0.553 38.817 38.487 -0.372 0.000 1.214 131 N HN 0.348 nan 8.380 nan 0.000 0.510 132 L N -0.450 120.588 121.223 -0.308 0.000 4.232 132 L HA -0.235 4.112 4.340 0.013 0.000 0.415 132 L C -0.493 176.410 176.870 0.056 0.000 1.168 132 L CA 0.647 55.435 54.840 -0.086 0.000 0.966 132 L CB -1.510 40.497 42.059 -0.087 0.000 2.052 132 L HN 0.255 nan 8.230 nan 0.000 0.887 133 D N 1.398 121.770 120.400 -0.047 0.000 2.533 133 D HA 0.113 4.761 4.640 0.013 0.000 0.236 133 D C 0.926 177.250 176.300 0.040 0.000 1.137 133 D CA 0.657 54.652 54.000 -0.008 0.000 0.867 133 D CB 0.381 41.135 40.800 -0.077 0.000 1.170 133 D HN 0.211 nan 8.370 nan 0.000 0.474 134 R N 1.711 122.215 120.500 0.006 0.000 3.322 134 R HA -0.194 4.154 4.340 0.013 0.000 0.266 134 R C -0.825 175.500 176.300 0.041 0.000 1.072 134 R CA 0.415 56.449 56.100 -0.109 0.000 0.715 134 R CB -1.602 28.426 30.300 -0.454 0.000 1.199 134 R HN 0.442 nan 8.270 nan 0.000 0.421 135 D N 1.417 121.899 120.400 0.137 0.000 2.498 135 D HA 0.340 4.988 4.640 0.013 0.000 0.229 135 D C -0.200 176.103 176.300 0.006 0.000 1.188 135 D CA 0.215 54.271 54.000 0.092 0.000 1.028 135 D CB 0.138 41.094 40.800 0.261 0.000 1.087 135 D HN 0.379 nan 8.370 nan 0.000 0.510 136 I N 1.042 121.563 120.570 -0.081 0.000 2.841 136 I HA 0.666 4.844 4.170 0.013 0.000 0.298 136 I C -1.888 174.278 176.117 0.083 0.000 1.304 136 I CA -0.536 60.794 61.300 0.049 0.000 1.019 136 I CB 1.764 39.851 38.000 0.145 0.000 1.282 136 I HN 0.266 nan 8.210 nan 0.000 0.432 137 A N 6.808 129.773 122.820 0.242 0.000 2.594 137 A HA 0.810 5.138 4.320 0.013 0.000 0.295 137 A C -2.188 175.641 177.584 0.407 0.000 1.071 137 A CA -0.507 51.745 52.037 0.358 0.000 0.685 137 A CB 1.645 20.752 19.000 0.179 0.000 1.285 137 A HN 0.629 nan 8.150 nan 0.000 0.405 138 L N 1.307 122.818 121.223 0.479 0.000 2.346 138 L HA 0.725 5.073 4.340 0.013 0.000 0.274 138 L C -0.459 176.709 176.870 0.497 0.000 1.007 138 L CA -0.352 54.750 54.840 0.436 0.000 0.818 138 L CB 2.034 44.265 42.059 0.286 0.000 1.284 138 L HN 0.770 nan 8.230 nan 0.000 0.424 139 M N 3.351 123.221 119.600 0.450 0.000 2.326 139 M HA 0.400 4.888 4.480 0.013 0.000 0.306 139 M C -0.856 175.499 176.300 0.093 0.000 1.054 139 M CA -0.547 54.917 55.300 0.275 0.000 0.922 139 M CB 2.430 35.131 32.600 0.167 0.000 1.632 139 M HN 0.338 nan 8.290 nan 0.000 0.436 140 K N 4.536 124.838 120.400 -0.164 0.000 2.316 140 K HA 0.543 4.871 4.320 0.013 0.000 0.267 140 K C -0.976 175.414 176.600 -0.349 0.000 1.025 140 K CA -0.442 55.433 56.287 -0.686 0.000 0.896 140 K CB 0.854 32.825 32.500 -0.881 0.000 1.124 140 K HN 0.741 nan 8.250 nan 0.000 0.451 141 L N 3.794 124.831 121.223 -0.310 0.000 2.483 141 L HA 0.038 4.386 4.340 0.013 0.000 0.275 141 L C 1.669 178.445 176.870 -0.156 0.000 1.220 141 L CA -0.002 54.742 54.840 -0.160 0.000 0.833 141 L CB 0.292 42.289 42.059 -0.104 0.000 1.102 141 L HN 0.717 nan 8.230 nan 0.000 0.490 142 K N 0.784 121.129 120.400 -0.092 0.000 2.057 142 K HA -0.098 4.230 4.320 0.013 0.000 0.206 142 K C -0.211 176.349 176.600 -0.067 0.000 1.050 142 K CA 1.363 57.607 56.287 -0.071 0.000 0.935 142 K CB 0.246 32.719 32.500 -0.045 0.000 0.715 142 K HN 0.525 nan 8.250 nan 0.000 0.439 143 K N 0.175 120.540 120.400 -0.058 0.000 2.422 143 K HA 0.374 4.702 4.320 0.013 0.000 0.251 143 K C -2.819 173.750 176.600 -0.051 0.000 0.933 143 K CA -2.357 53.900 56.287 -0.049 0.000 0.798 143 K CB 1.354 33.834 32.500 -0.033 0.000 1.238 143 K HN -0.262 nan 8.250 nan 0.000 0.428 144 P HA -0.087 nan 4.420 nan 0.000 0.267 144 P C -0.684 176.591 177.300 -0.043 0.000 1.201 144 P CA -0.578 62.489 63.100 -0.055 0.000 0.775 144 P CB 0.518 32.176 31.700 -0.070 0.000 0.854 145 V N 1.586 121.488 119.914 -0.021 0.000 2.732 145 V HA 0.706 4.834 4.120 0.013 0.000 0.310 145 V C -0.464 175.589 176.094 -0.068 0.000 1.053 145 V CA -0.825 61.482 62.300 0.011 0.000 0.957 145 V CB 1.401 33.284 31.823 0.099 0.000 1.018 145 V HN 0.668 nan 8.190 nan 0.000 0.452 146 A N 5.433 128.227 122.820 -0.043 0.000 2.290 146 A HA 0.754 5.082 4.320 0.013 0.000 0.310 146 A C -0.582 177.038 177.584 0.060 0.000 1.202 146 A CA -0.450 51.515 52.037 -0.121 0.000 0.837 146 A CB 0.203 19.167 19.000 -0.060 0.000 1.139 146 A HN 0.665 nan 8.150 nan 0.000 0.509 147 F N 1.573 121.566 119.950 0.072 0.000 2.444 147 F HA 0.497 5.033 4.527 0.015 0.000 0.331 147 F C 1.373 177.213 175.800 0.066 0.000 1.167 147 F CA 0.032 58.091 58.000 0.098 0.000 1.262 147 F CB 0.697 39.795 39.000 0.163 0.000 1.196 147 F HN 0.766 nan 8.300 nan 0.000 0.583 148 S N -0.673 115.184 115.700 0.261 0.000 3.070 148 S HA 0.352 4.830 4.470 0.013 0.000 0.320 148 S C 0.081 174.632 174.600 -0.081 0.000 1.215 148 S CA -0.641 57.609 58.200 0.083 0.000 0.956 148 S CB 1.079 64.342 63.200 0.105 0.000 1.337 148 S HN 0.338 nan 8.310 nan 0.000 0.639 149 D N -0.001 120.202 120.400 -0.327 0.000 2.317 149 D HA 0.159 4.807 4.640 0.013 0.000 0.211 149 D C 0.638 176.517 176.300 -0.701 0.000 0.966 149 D CA 1.140 54.783 54.000 -0.594 0.000 0.876 149 D CB -0.208 40.081 40.800 -0.850 0.000 0.927 149 D HN 0.593 nan 8.370 nan 0.000 0.519 150 Y N -0.707 119.566 120.300 -0.045 0.000 2.481 150 Y HA 0.377 4.934 4.550 0.013 0.000 0.247 150 Y C 0.644 176.521 175.900 -0.038 0.000 1.151 150 Y CA -0.262 57.799 58.100 -0.065 0.000 1.238 150 Y CB 0.935 39.367 38.460 -0.048 0.000 1.179 150 Y HN -0.225 nan 8.280 nan 0.000 0.524 151 I N 0.737 121.373 120.570 0.111 0.000 2.439 151 I HA 0.335 4.513 4.170 0.013 0.000 0.283 151 I C -1.230 174.950 176.117 0.107 0.000 1.023 151 I CA -0.500 60.884 61.300 0.140 0.000 1.100 151 I CB 1.269 39.411 38.000 0.236 0.000 1.238 151 I HN 0.053 nan 8.210 nan 0.000 0.445 152 H N 7.272 126.245 119.070 -0.161 0.000 3.029 152 H HA 0.469 5.033 4.556 0.014 0.000 0.358 152 H C -2.894 172.356 175.328 -0.130 0.000 1.129 152 H CA -1.432 54.408 56.048 -0.347 0.000 1.230 152 H CB 3.028 32.656 29.762 -0.223 0.000 1.827 152 H HN 0.185 nan 8.280 nan 0.000 0.530 153 P HA 0.124 nan 4.420 nan 0.000 0.278 153 P C -0.571 176.681 177.300 -0.080 0.000 1.238 153 P CA -0.304 62.640 63.100 -0.260 0.000 0.794 153 P CB 1.594 33.096 31.700 -0.329 0.000 0.955 154 V N 3.136 123.002 119.914 -0.081 0.000 2.863 154 V HA 0.253 4.381 4.120 0.013 0.000 0.307 154 V C -0.059 175.859 176.094 -0.293 0.000 1.061 154 V CA -0.440 61.584 62.300 -0.460 0.000 1.024 154 V CB 1.245 32.480 31.823 -0.980 0.000 1.049 154 V HN 0.692 nan 8.190 nan 0.000 0.471 155 C N 5.469 124.550 119.300 -0.366 0.000 2.534 155 C HA 0.497 4.965 4.460 0.013 0.000 0.385 155 C C 0.013 174.987 174.990 -0.027 0.000 1.264 155 C CA -0.794 58.073 59.018 -0.252 0.000 2.342 155 C CB 0.469 27.839 27.740 -0.617 0.000 2.564 155 C HN 0.651 nan 8.230 nan 0.000 0.603 156 L N 4.466 125.758 121.223 0.115 0.000 2.343 156 L HA 0.568 4.916 4.340 0.013 0.000 0.275 156 L C -1.780 175.302 176.870 0.353 0.000 1.056 156 L CA -1.819 53.142 54.840 0.201 0.000 0.804 156 L CB 0.750 42.895 42.059 0.143 0.000 1.203 156 L HN 0.488 nan 8.230 nan 0.000 0.440 157 P HA 0.289 nan 4.420 nan 0.000 0.279 157 P C -1.564 175.816 177.300 0.133 0.000 1.252 157 P CA -0.516 62.671 63.100 0.145 0.000 0.811 157 P CB 1.000 32.709 31.700 0.015 0.000 1.035 158 D N -0.977 119.370 120.400 -0.087 0.000 2.326 158 D HA 0.268 4.915 4.640 0.013 0.000 0.248 158 D C 1.365 177.388 176.300 -0.462 0.000 1.001 158 D CA -0.942 53.018 54.000 -0.067 0.000 0.961 158 D CB 1.067 41.830 40.800 -0.062 0.000 1.183 158 D HN 0.119 nan 8.370 nan 0.000 0.502 159 R N 0.091 120.290 120.500 -0.501 0.000 2.133 159 R HA -0.260 4.087 4.340 0.013 0.000 0.245 159 R C 1.217 177.196 176.300 -0.535 0.000 1.137 159 R CA 1.972 57.580 56.100 -0.820 0.000 0.947 159 R CB -0.258 29.927 30.300 -0.192 0.000 0.865 159 R HN 0.604 nan 8.270 nan 0.000 0.437 160 E N -0.730 119.278 120.200 -0.320 0.000 2.038 160 E HA -0.128 4.230 4.350 0.013 0.000 0.195 160 E C 2.019 178.459 176.600 -0.267 0.000 1.000 160 E CA 2.130 58.378 56.400 -0.254 0.000 0.803 160 E CB -0.640 28.931 29.700 -0.217 0.000 0.750 160 E HN 0.347 nan 8.360 nan 0.000 0.448 161 T N 0.418 114.780 114.554 -0.319 0.000 2.803 161 T HA -0.140 4.218 4.350 0.013 0.000 0.269 161 T C 1.838 176.359 174.700 -0.298 0.000 1.052 161 T CA 1.336 63.239 62.100 -0.328 0.000 1.136 161 T CB -0.293 68.197 68.868 -0.631 0.000 0.864 161 T HN 0.299 nan 8.240 nan 0.000 0.467 162 A N 1.117 123.704 122.820 -0.389 0.000 1.930 162 A HA 0.404 4.732 4.320 0.013 0.000 0.215 162 A C 2.630 180.082 177.584 -0.220 0.000 1.176 162 A CA 1.340 53.186 52.037 -0.319 0.000 0.632 162 A CB -0.938 17.770 19.000 -0.485 0.000 0.819 162 A HN 0.473 nan 8.150 nan 0.000 0.445 163 A N -0.743 121.931 122.820 -0.244 0.000 1.877 163 A HA -0.118 4.210 4.320 0.013 0.000 0.216 163 A C 2.489 180.020 177.584 -0.088 0.000 1.186 163 A CA 2.204 54.154 52.037 -0.145 0.000 0.620 163 A CB -0.900 18.014 19.000 -0.144 0.000 0.822 163 A HN 0.497 nan 8.150 nan 0.000 0.443 164 S N -0.991 114.675 115.700 -0.057 0.000 2.387 164 S HA 0.033 4.511 4.470 0.013 0.000 0.226 164 S C 1.834 176.513 174.600 0.131 0.000 1.026 164 S CA 1.200 59.437 58.200 0.063 0.000 0.972 164 S CB -0.336 62.971 63.200 0.178 0.000 0.814 164 S HN 0.471 nan 8.310 nan 0.000 0.477 165 L N 0.616 121.879 121.223 0.067 0.000 2.202 165 L HA 0.286 4.634 4.340 0.013 0.000 0.205 165 L C 0.768 177.686 176.870 0.081 0.000 1.083 165 L CA 0.269 55.193 54.840 0.140 0.000 0.790 165 L CB -0.225 41.841 42.059 0.012 0.000 0.942 165 L HN 0.187 nan 8.230 nan 0.000 0.452 166 L N 2.376 123.540 121.223 -0.098 0.000 2.449 166 L HA 0.020 4.368 4.340 0.013 0.000 0.266 166 L C -0.346 176.358 176.870 -0.277 0.000 1.321 166 L CA 0.498 55.201 54.840 -0.227 0.000 1.194 166 L CB -0.413 41.482 42.059 -0.273 0.000 1.384 166 L HN 0.356 nan 8.230 nan 0.000 0.438 167 Q N 1.668 121.230 119.800 -0.397 0.000 2.347 167 Q HA 0.497 4.845 4.340 0.013 0.000 0.271 167 Q C -0.310 175.383 176.000 -0.511 0.000 1.064 167 Q CA -0.833 54.611 55.803 -0.599 0.000 0.800 167 Q CB 2.637 30.704 28.738 -1.118 0.000 1.304 167 Q HN 0.567 nan 8.270 nan 0.000 0.438 168 A N 0.929 123.548 122.820 -0.336 0.000 2.567 168 A HA 0.370 4.698 4.320 0.013 0.000 0.240 168 A C 1.228 178.708 177.584 -0.172 0.000 1.053 168 A CA 1.420 53.330 52.037 -0.212 0.000 0.755 168 A CB -0.608 18.296 19.000 -0.161 0.000 0.978 168 A HN 1.093 nan 8.150 nan 0.000 0.507 169 G N 0.874 109.634 108.800 -0.066 0.000 2.284 169 G HA2 -0.220 3.748 3.960 0.013 0.000 0.230 169 G HA3 -0.220 3.748 3.960 0.013 0.000 0.230 169 G C 0.090 175.096 174.900 0.176 0.000 1.021 169 G CA 0.255 45.379 45.100 0.039 0.000 0.619 169 G HN 0.793 nan 8.290 nan 0.000 0.510 170 Y N 2.636 122.896 120.300 -0.068 0.000 2.465 170 Y HA 0.484 5.042 4.550 0.013 0.000 0.331 170 Y C 1.225 177.091 175.900 -0.058 0.000 1.102 170 Y CA -0.705 57.352 58.100 -0.070 0.000 1.358 170 Y CB 0.544 38.951 38.460 -0.088 0.000 1.213 170 Y HN 0.145 nan 8.280 nan 0.000 0.525 171 K N 2.253 122.690 120.400 0.062 0.000 2.174 171 K HA 0.571 4.899 4.320 0.013 0.000 0.275 171 K C 0.492 177.056 176.600 -0.059 0.000 1.015 171 K CA -0.423 55.864 56.287 0.001 0.000 0.933 171 K CB 1.179 33.666 32.500 -0.022 0.000 1.025 171 K HN 0.844 nan 8.250 nan 0.000 0.463 172 G N 1.184 109.895 108.800 -0.149 0.000 2.735 172 G HA2 0.527 4.495 3.960 0.013 0.000 0.301 172 G HA3 0.527 4.495 3.960 0.013 0.000 0.301 172 G C -1.272 173.299 174.900 -0.548 0.000 1.279 172 G CA -0.645 44.085 45.100 -0.616 0.000 1.019 172 G HN 0.558 nan 8.290 nan 0.000 0.497 173 R N -0.618 119.507 120.500 -0.626 0.000 2.575 173 R HA 0.609 4.956 4.340 0.013 0.000 0.293 173 R C -1.654 174.501 176.300 -0.241 0.000 0.983 173 R CA -0.450 55.491 56.100 -0.265 0.000 0.887 173 R CB 2.111 32.391 30.300 -0.035 0.000 1.184 173 R HN 0.348 nan 8.270 nan 0.000 0.445 174 V N 2.666 122.538 119.914 -0.069 0.000 2.715 174 V HA 0.601 4.729 4.120 0.013 0.000 0.310 174 V C -0.178 175.930 176.094 0.024 0.000 1.054 174 V CA -0.670 61.666 62.300 0.059 0.000 0.928 174 V CB 1.933 33.878 31.823 0.203 0.000 1.007 174 V HN 1.003 nan 8.190 nan 0.000 0.437 175 T N -0.066 114.495 114.554 0.012 0.000 2.903 175 T HA 0.952 5.309 4.350 0.013 0.000 0.299 175 T C -0.247 174.352 174.700 -0.168 0.000 1.093 175 T CA -0.276 61.765 62.100 -0.099 0.000 1.002 175 T CB 2.092 70.871 68.868 -0.148 0.000 1.127 175 T HN 1.520 nan 8.240 nan 0.000 0.488 176 G N -0.243 108.365 108.800 -0.320 0.000 2.328 176 G HA2 0.415 4.383 3.960 0.013 0.000 0.295 176 G HA3 0.415 4.383 3.960 0.013 0.000 0.295 176 G C -1.342 173.312 174.900 -0.410 0.000 1.413 176 G CA -0.825 44.048 45.100 -0.380 0.000 0.817 176 G HN 0.658 nan 8.290 nan 0.000 0.546 177 W N 0.986 122.313 121.300 0.045 0.000 2.966 177 W HA 0.396 5.063 4.660 0.012 0.000 0.406 177 W C 1.068 177.612 176.519 0.041 0.000 1.027 177 W CA -0.259 57.102 57.345 0.028 0.000 1.930 177 W CB 0.740 30.215 29.460 0.025 0.000 1.144 177 W HN 0.815 nan 8.180 nan 0.000 0.626 178 G N 1.528 110.444 108.800 0.193 0.000 2.651 178 G HA2 0.014 3.982 3.960 0.013 0.000 0.260 178 G HA3 0.014 3.982 3.960 0.013 0.000 0.260 178 G C 0.354 175.324 174.900 0.117 0.000 1.216 178 G CA -0.446 44.746 45.100 0.153 0.000 0.913 178 G HN -0.102 nan 8.290 nan 0.000 0.535 179 N N -0.741 118.017 118.700 0.097 0.000 2.292 179 N HA -0.041 4.707 4.740 0.013 0.000 0.242 179 N C 1.342 176.891 175.510 0.066 0.000 1.243 179 N CA 0.001 53.096 53.050 0.075 0.000 0.851 179 N CB 0.819 39.343 38.487 0.062 0.000 1.093 179 N HN 0.358 nan 8.380 nan 0.000 0.450 180 L N 0.300 121.557 121.223 0.056 0.000 2.509 180 L HA 0.074 4.422 4.340 0.013 0.000 0.222 180 L C 0.560 177.456 176.870 0.044 0.000 1.123 180 L CA 0.612 55.482 54.840 0.049 0.000 0.856 180 L CB -0.369 41.716 42.059 0.043 0.000 0.985 180 L HN 0.566 nan 8.230 nan 0.000 0.456 181 K N -1.547 118.878 120.400 0.042 0.000 2.562 181 K HA 0.202 4.530 4.320 0.013 0.000 0.267 181 K C 0.070 176.692 176.600 0.037 0.000 0.938 181 K CA -0.731 55.579 56.287 0.037 0.000 0.840 181 K CB 1.643 34.161 32.500 0.030 0.000 1.390 181 K HN -0.212 nan 8.250 nan 0.000 0.428 182 E N 0.515 120.737 120.200 0.036 0.000 2.147 182 E HA -0.214 4.144 4.350 0.013 0.000 0.199 182 E C -0.038 176.580 176.600 0.030 0.000 1.005 182 E CA 1.950 58.372 56.400 0.036 0.000 0.810 182 E CB 0.273 29.994 29.700 0.035 0.000 0.736 182 E HN 0.603 nan 8.360 nan 0.000 0.460 192 Q N 1.522 121.350 119.800 0.046 0.000 2.309 192 Q HA 0.558 4.906 4.340 0.013 0.000 0.264 192 Q C -2.769 173.269 176.000 0.063 0.000 1.008 192 Q CA -1.960 53.880 55.803 0.063 0.000 0.853 192 Q CB 2.503 31.277 28.738 0.060 0.000 1.314 192 Q HN 0.249 nan 8.270 nan 0.000 0.448 193 P HA 0.176 nan 4.420 nan 0.000 0.278 193 P C 0.319 177.663 177.300 0.073 0.000 1.266 193 P CA -0.383 62.762 63.100 0.075 0.000 0.807 193 P CB 1.073 32.823 31.700 0.084 0.000 1.094 194 S N -0.644 115.083 115.700 0.045 0.000 2.439 194 S HA 0.107 4.585 4.470 0.013 0.000 0.224 194 S C 0.774 175.377 174.600 0.005 0.000 1.029 194 S CA 0.531 58.742 58.200 0.019 0.000 0.946 194 S CB -0.352 62.853 63.200 0.008 0.000 0.797 194 S HN 0.422 nan 8.310 nan 0.000 0.504 195 V N -0.516 119.398 119.914 0.001 0.000 3.102 195 V HA 0.658 4.786 4.120 0.013 0.000 0.312 195 V C -0.326 175.785 176.094 0.029 0.000 1.135 195 V CA -1.543 60.695 62.300 -0.104 0.000 1.022 195 V CB 1.135 32.674 31.823 -0.472 0.000 1.056 195 V HN 0.197 nan 8.190 nan 0.000 0.436 196 L N 2.574 123.817 121.223 0.034 0.000 2.640 196 L HA 0.176 4.524 4.340 0.013 0.000 0.280 196 L C 0.328 177.070 176.870 -0.213 0.000 1.229 196 L CA 1.293 55.934 54.840 -0.332 0.000 0.919 196 L CB -0.114 41.708 42.059 -0.397 0.000 1.168 196 L HN 0.828 nan 8.230 nan 0.000 0.496 197 Q N 3.657 123.320 119.800 -0.228 0.000 2.205 197 Q HA 0.631 4.979 4.340 0.013 0.000 0.249 197 Q C -0.920 175.009 176.000 -0.118 0.000 0.948 197 Q CA -0.453 55.284 55.803 -0.109 0.000 0.895 197 Q CB 2.135 30.841 28.738 -0.053 0.000 1.249 197 Q HN 0.592 nan 8.270 nan 0.000 0.458 198 V N 0.493 120.373 119.914 -0.056 0.000 3.012 198 V HA 0.779 4.907 4.120 0.013 0.000 0.307 198 V C -1.701 174.394 176.094 0.002 0.000 1.166 198 V CA -0.654 61.621 62.300 -0.042 0.000 0.974 198 V CB 2.439 34.233 31.823 -0.049 0.000 1.040 198 V HN 0.511 nan 8.190 nan 0.000 0.428 199 V N 5.671 125.596 119.914 0.018 0.000 2.891 199 V HA 0.650 4.778 4.120 0.013 0.000 0.304 199 V C -1.582 174.539 176.094 0.044 0.000 1.171 199 V CA -0.634 61.699 62.300 0.054 0.000 0.943 199 V CB 2.626 34.500 31.823 0.085 0.000 1.037 199 V HN 0.985 nan 8.190 nan 0.000 0.427 200 N N 6.390 125.129 118.700 0.064 0.000 2.425 200 N HA 0.659 5.407 4.740 0.013 0.000 0.268 200 N C -1.016 174.511 175.510 0.028 0.000 0.991 200 N CA -0.126 52.942 53.050 0.030 0.000 0.931 200 N CB 1.711 40.228 38.487 0.051 0.000 1.130 200 N HN 0.626 nan 8.380 nan 0.000 0.493 201 L N 2.771 123.964 121.223 -0.050 0.000 2.341 201 L HA 0.649 4.997 4.340 0.013 0.000 0.267 201 L C -2.299 174.486 176.870 -0.143 0.000 1.009 201 L CA -1.996 52.743 54.840 -0.168 0.000 0.819 201 L CB 2.599 44.631 42.059 -0.044 0.000 1.323 201 L HN 0.258 nan 8.230 nan 0.000 0.425 202 P HA 0.361 nan 4.420 nan 0.000 0.284 202 P C -0.749 176.508 177.300 -0.071 0.000 1.258 202 P CA -0.458 62.566 63.100 -0.127 0.000 0.824 202 P CB 1.268 32.871 31.700 -0.161 0.000 1.038 203 I N 1.048 121.605 120.570 -0.021 0.000 2.519 203 I HA 0.178 4.356 4.170 0.013 0.000 0.287 203 I C 0.326 176.364 176.117 -0.132 0.000 1.047 203 I CA -0.526 60.730 61.300 -0.074 0.000 1.381 203 I CB 0.910 38.831 38.000 -0.131 0.000 1.417 203 I HN 0.007 nan 8.210 nan 0.000 0.540 204 V N 4.824 124.633 119.914 -0.175 0.000 2.630 204 V HA 0.204 4.332 4.120 0.013 0.000 0.305 204 V C -0.252 175.730 176.094 -0.187 0.000 1.046 204 V CA -0.958 61.200 62.300 -0.237 0.000 0.934 204 V CB 1.666 33.215 31.823 -0.457 0.000 1.003 204 V HN 0.640 nan 8.190 nan 0.000 0.451 205 E N 2.139 122.243 120.200 -0.161 0.000 2.608 205 E HA -0.024 4.334 4.350 0.013 0.000 0.259 205 E C 1.087 177.635 176.600 -0.086 0.000 0.951 205 E CA 0.290 56.626 56.400 -0.108 0.000 0.945 205 E CB 0.182 29.831 29.700 -0.084 0.000 0.916 205 E HN 0.532 nan 8.360 nan 0.000 0.477 206 R N 4.676 125.152 120.500 -0.039 0.000 2.096 206 R HA -0.156 4.192 4.340 0.013 0.000 0.240 206 R C -0.842 175.472 176.300 0.022 0.000 1.139 206 R CA 1.679 57.786 56.100 0.011 0.000 0.952 206 R CB -0.892 29.428 30.300 0.033 0.000 0.854 206 R HN 0.473 nan 8.270 nan 0.000 0.436 207 P HA -0.151 nan 4.420 nan 0.000 0.215 207 P C 1.345 178.662 177.300 0.028 0.000 1.157 207 P CA 1.253 64.367 63.100 0.023 0.000 0.874 207 P CB -0.042 31.665 31.700 0.011 0.000 0.790 208 V N -0.421 119.487 119.914 -0.010 0.000 2.324 208 V HA -0.328 3.800 4.120 0.013 0.000 0.250 208 V C 2.604 178.698 176.094 0.000 0.000 1.060 208 V CA 2.165 64.451 62.300 -0.024 0.000 1.042 208 V CB -1.674 30.075 31.823 -0.122 0.000 0.650 208 V HN 0.213 nan 8.190 nan 0.000 0.450 209 c N -0.407 118.172 118.600 -0.035 0.000 2.436 209 c HA -0.172 4.406 4.570 0.013 0.000 0.277 209 c C 2.794 177.047 174.090 0.270 0.000 1.241 209 c CA 1.163 57.534 56.329 0.070 0.000 1.721 209 c CB -0.949 41.599 42.510 0.063 0.000 2.043 209 c HN 0.519 nan 8.230 nan 0.000 0.472 210 K N 0.837 121.360 120.400 0.204 0.000 2.044 210 K HA -0.160 4.168 4.320 0.013 0.000 0.210 210 K C 1.390 178.086 176.600 0.161 0.000 1.049 210 K CA 1.832 58.229 56.287 0.183 0.000 0.927 210 K CB -0.258 32.313 32.500 0.118 0.000 0.713 210 K HN 0.422 nan 8.250 nan 0.000 0.443 211 D N -0.780 119.702 120.400 0.137 0.000 2.371 211 D HA -0.057 4.591 4.640 0.013 0.000 0.221 211 D C 1.442 177.832 176.300 0.151 0.000 0.986 211 D CA 0.866 54.938 54.000 0.121 0.000 0.899 211 D CB 0.118 40.976 40.800 0.096 0.000 0.902 211 D HN 0.236 nan 8.370 nan 0.000 0.530 212 S N -1.830 113.998 115.700 0.214 0.000 2.517 212 S HA 0.072 4.550 4.470 0.013 0.000 0.214 212 S C 0.964 175.701 174.600 0.228 0.000 0.991 212 S CA -0.157 58.187 58.200 0.240 0.000 0.906 212 S CB 0.615 64.037 63.200 0.370 0.000 0.789 212 S HN 0.066 nan 8.310 nan 0.000 0.513 213 T N -0.141 114.555 114.554 0.235 0.000 2.887 213 T HA 0.515 4.872 4.350 0.013 0.000 0.292 213 T C 0.228 175.008 174.700 0.133 0.000 1.087 213 T CA -0.825 61.403 62.100 0.213 0.000 1.009 213 T CB 1.847 70.895 68.868 0.299 0.000 1.203 213 T HN 0.080 nan 8.240 nan 0.000 0.518 214 R N 0.567 121.123 120.500 0.093 0.000 2.206 214 R HA 0.267 4.615 4.340 0.013 0.000 0.198 214 R C 0.552 176.854 176.300 0.003 0.000 0.986 214 R CA -0.063 56.062 56.100 0.041 0.000 1.029 214 R CB 0.204 30.519 30.300 0.024 0.000 0.966 214 R HN 0.506 nan 8.270 nan 0.000 0.487 215 I N 2.380 122.941 120.570 -0.014 0.000 2.752 215 I HA -0.066 4.112 4.170 0.013 0.000 0.287 215 I C 0.856 176.932 176.117 -0.068 0.000 1.188 215 I CA 0.382 61.613 61.300 -0.115 0.000 1.427 215 I CB 0.144 37.976 38.000 -0.280 0.000 1.365 215 I HN 0.044 nan 8.210 nan 0.000 0.585 216 R N 7.266 127.706 120.500 -0.100 0.000 2.242 216 R HA 0.324 4.672 4.340 0.013 0.000 0.334 216 R C -0.190 176.082 176.300 -0.047 0.000 1.071 216 R CA -0.389 55.677 56.100 -0.056 0.000 0.922 216 R CB 0.190 30.449 30.300 -0.069 0.000 1.023 216 R HN 0.684 nan 8.270 nan 0.000 0.458 217 I N 1.926 122.505 120.570 0.016 0.000 2.532 217 I HA 0.412 4.590 4.170 0.013 0.000 0.292 217 I C 0.074 176.230 176.117 0.065 0.000 1.014 217 I CA -0.453 60.881 61.300 0.058 0.000 1.340 217 I CB 1.839 39.925 38.000 0.144 0.000 1.422 217 I HN 0.667 nan 8.210 nan 0.000 0.528 218 T N 0.604 115.206 114.554 0.080 0.000 2.919 218 T HA 0.338 4.696 4.350 0.013 0.000 0.282 218 T C 0.583 175.340 174.700 0.095 0.000 1.020 218 T CA -0.511 61.625 62.100 0.060 0.000 0.994 218 T CB 1.486 70.368 68.868 0.024 0.000 1.180 218 T HN 0.666 nan 8.240 nan 0.000 0.566 219 D N 0.521 120.955 120.400 0.057 0.000 2.264 219 D HA -0.045 4.603 4.640 0.013 0.000 0.208 219 D C 1.274 177.611 176.300 0.061 0.000 0.966 219 D CA 0.781 54.810 54.000 0.048 0.000 0.864 219 D CB -0.130 40.666 40.800 -0.007 0.000 0.933 219 D HN 0.474 nan 8.370 nan 0.000 0.499 220 N N 0.114 118.859 118.700 0.075 0.000 2.521 220 N HA 0.018 4.765 4.740 0.013 0.000 0.188 220 N C 0.351 176.013 175.510 0.253 0.000 1.146 220 N CA 0.342 53.464 53.050 0.120 0.000 0.893 220 N CB 0.259 38.776 38.487 0.050 0.000 0.975 220 N HN 0.365 nan 8.380 nan 0.000 0.451 221 M N -0.257 119.513 119.600 0.283 0.000 2.658 221 M HA 0.560 5.048 4.480 0.013 0.000 0.295 221 M C -1.098 175.448 176.300 0.411 0.000 1.248 221 M CA -1.181 54.306 55.300 0.311 0.000 0.843 221 M CB 2.516 35.305 32.600 0.315 0.000 1.749 221 M HN -0.077 nan 8.290 nan 0.000 0.464 222 F N -0.206 119.872 119.950 0.214 0.000 2.641 222 F HA 0.832 5.366 4.527 0.013 0.000 0.308 222 F C -1.124 174.637 175.800 -0.066 0.000 1.105 222 F CA -1.454 56.584 58.000 0.064 0.000 0.964 222 F CB 0.734 39.708 39.000 -0.044 0.000 1.294 222 F HN 0.965 nan 8.300 nan 0.000 0.442 223 c N 2.227 120.738 118.600 -0.148 0.000 2.470 223 c HA 1.040 5.618 4.570 0.013 0.000 0.341 223 c C -0.227 173.734 174.090 -0.215 0.000 1.190 223 c CA 0.210 56.200 56.329 -0.565 0.000 1.904 223 c CB 0.664 42.413 42.510 -1.269 0.000 2.354 223 c HN 1.552 nan 8.230 nan 0.000 0.509 224 A N 1.388 124.119 122.820 -0.148 0.000 2.566 224 A HA 1.069 5.396 4.320 0.013 0.000 0.292 224 A C -0.064 177.548 177.584 0.047 0.000 1.112 224 A CA 0.176 52.170 52.037 -0.072 0.000 0.707 224 A CB 1.263 20.184 19.000 -0.132 0.000 1.302 224 A HN 3.000 nan 8.150 nan 0.000 0.409 225 G N -1.255 107.550 108.800 0.009 0.000 2.351 225 G HA2 0.399 4.367 3.960 0.013 0.000 0.353 225 G HA3 0.399 4.367 3.960 0.013 0.000 0.353 225 G C -1.458 173.481 174.900 0.065 0.000 1.358 225 G CA -0.883 44.284 45.100 0.112 0.000 0.995 225 G HN 0.870 nan 8.290 nan 0.000 0.611 226 Y N 0.479 120.922 120.300 0.239 0.000 2.335 226 Y HA 0.609 5.167 4.550 0.013 0.000 0.323 226 Y C 1.184 177.251 175.900 0.279 0.000 1.224 226 Y CA -0.337 57.879 58.100 0.194 0.000 1.241 226 Y CB 1.482 40.009 38.460 0.111 0.000 1.235 226 Y HN 0.460 nan 8.280 nan 0.000 0.492 227 K N 2.636 123.286 120.400 0.417 0.000 2.098 227 K HA 0.207 4.535 4.320 0.013 0.000 0.257 227 K C -1.845 174.867 176.600 0.187 0.000 0.999 227 K CA -1.613 54.867 56.287 0.322 0.000 0.924 227 K CB 0.689 33.333 32.500 0.241 0.000 1.028 227 K HN 0.291 nan 8.250 nan 0.000 0.466 228 P HA -0.208 nan 4.420 nan 0.000 0.220 228 P C 0.083 177.415 177.300 0.053 0.000 1.144 228 P CA 1.367 64.504 63.100 0.061 0.000 0.800 228 P CB 0.148 31.874 31.700 0.043 0.000 0.772 229 D N -0.871 119.570 120.400 0.069 0.000 2.324 229 D HA -0.092 4.556 4.640 0.013 0.000 0.212 229 D C 1.465 177.788 176.300 0.039 0.000 0.984 229 D CA 0.257 54.286 54.000 0.048 0.000 0.885 229 D CB -0.852 39.979 40.800 0.051 0.000 0.996 229 D HN 0.052 nan 8.370 nan 0.000 0.505 230 E N 0.379 120.617 120.200 0.063 0.000 2.393 230 E HA -0.059 4.298 4.350 0.013 0.000 0.201 230 E C 1.396 177.963 176.600 -0.054 0.000 1.025 230 E CA 0.616 57.040 56.400 0.041 0.000 0.856 230 E CB -0.476 29.309 29.700 0.142 0.000 0.771 230 E HN 0.549 nan 8.360 nan 0.000 0.526 231 G N 1.722 110.487 108.800 -0.058 0.000 2.249 231 G HA2 -0.323 3.645 3.960 0.013 0.000 0.273 231 G HA3 -0.323 3.645 3.960 0.013 0.000 0.273 231 G C -0.170 174.619 174.900 -0.185 0.000 1.036 231 G CA 0.923 45.968 45.100 -0.092 0.000 0.824 231 G HN 0.224 nan 8.290 nan 0.000 0.504 232 K N -0.833 119.370 120.400 -0.327 0.000 2.523 232 K HA 0.615 4.943 4.320 0.013 0.000 0.257 232 K C 0.379 176.713 176.600 -0.443 0.000 0.932 232 K CA -1.028 54.936 56.287 -0.538 0.000 0.812 232 K CB 1.931 33.778 32.500 -1.088 0.000 1.326 232 K HN 0.329 nan 8.250 nan 0.000 0.433 233 R N 0.325 120.726 120.500 -0.165 0.000 3.084 233 R HA 0.865 5.213 4.340 0.013 0.000 0.234 233 R C -0.469 175.962 176.300 0.219 0.000 1.433 233 R CA -1.521 54.629 56.100 0.083 0.000 1.053 233 R CB 1.424 31.750 30.300 0.044 0.000 1.449 233 R HN 0.717 nan 8.270 nan 0.000 0.505 234 G N 0.288 109.207 108.800 0.198 0.000 2.326 234 G HA2 0.293 4.261 3.960 0.013 0.000 0.478 234 G HA3 0.293 4.261 3.960 0.013 0.000 0.478 234 G C -2.040 172.958 174.900 0.164 0.000 1.551 234 G CA -0.537 44.673 45.100 0.184 0.000 0.946 234 G HN 0.621 nan 8.290 nan 0.000 0.671 235 D N -0.708 119.770 120.400 0.130 0.000 2.807 235 D HA 0.734 5.382 4.640 0.013 0.000 0.279 235 D C 0.508 176.876 176.300 0.112 0.000 1.247 235 D CA 0.681 54.756 54.000 0.124 0.000 0.749 235 D CB 1.402 42.255 40.800 0.087 0.000 1.264 235 D HN 1.164 nan 8.370 nan 0.000 0.421 236 A N -0.043 122.846 122.820 0.114 0.000 2.296 236 A HA 0.806 5.134 4.320 0.013 0.000 0.276 236 A C 0.035 177.665 177.584 0.077 0.000 1.356 236 A CA 0.189 52.286 52.037 0.100 0.000 0.825 236 A CB 0.367 19.422 19.000 0.092 0.000 1.308 236 A HN 0.895 nan 8.150 nan 0.000 0.515 237 c N -2.915 115.733 118.600 0.081 0.000 3.034 237 c HA 0.350 4.927 4.570 0.013 0.000 0.336 237 c C -0.438 173.713 174.090 0.101 0.000 1.304 237 c CA -0.689 55.689 56.329 0.082 0.000 1.197 237 c CB 0.080 42.634 42.510 0.073 0.000 1.373 237 c HN 1.091 nan 8.230 nan 0.000 0.459 238 E N 0.517 120.777 120.200 0.100 0.000 2.829 238 E HA 0.266 4.624 4.350 0.013 0.000 0.264 238 E C 1.213 177.888 176.600 0.125 0.000 0.922 238 E CA 2.082 58.550 56.400 0.113 0.000 0.960 238 E CB 0.072 29.820 29.700 0.079 0.000 0.918 238 E HN 1.791 nan 8.360 nan 0.000 0.497 239 G N 3.890 112.782 108.800 0.153 0.000 2.176 239 G HA2 -0.272 3.696 3.960 0.013 0.000 0.253 239 G HA3 -0.272 3.696 3.960 0.013 0.000 0.253 239 G C 0.594 175.602 174.900 0.180 0.000 0.979 239 G CA 0.375 45.574 45.100 0.166 0.000 0.641 239 G HN 0.667 nan 8.290 nan 0.000 0.530 240 D N 0.428 120.922 120.400 0.157 0.000 2.394 240 D HA 0.144 4.792 4.640 0.013 0.000 0.226 240 D C 1.933 178.321 176.300 0.146 0.000 0.990 240 D CA 0.971 55.052 54.000 0.136 0.000 0.902 240 D CB -0.069 40.796 40.800 0.109 0.000 1.038 240 D HN 0.694 nan 8.370 nan 0.000 0.499 241 S N -0.459 115.342 115.700 0.169 0.000 2.553 241 S HA 0.225 4.703 4.470 0.013 0.000 0.293 241 S C 1.459 176.146 174.600 0.145 0.000 1.296 241 S CA 0.600 58.919 58.200 0.199 0.000 1.046 241 S CB 1.015 64.440 63.200 0.375 0.000 0.810 241 S HN 0.454 nan 8.310 nan 0.000 0.505 242 G N 1.743 110.611 108.800 0.114 0.000 2.217 242 G HA2 -0.102 3.866 3.960 0.013 0.000 0.246 242 G HA3 -0.102 3.866 3.960 0.013 0.000 0.246 242 G C 0.555 175.535 174.900 0.134 0.000 0.990 242 G CA 0.145 45.290 45.100 0.074 0.000 0.627 242 G HN 1.522 nan 8.290 nan 0.000 0.522 243 G N 0.764 109.657 108.800 0.155 0.000 2.599 243 G HA2 0.611 4.578 3.960 0.013 0.000 0.264 243 G HA3 0.611 4.578 3.960 0.013 0.000 0.264 243 G C -2.081 172.951 174.900 0.220 0.000 1.200 243 G CA -0.355 44.848 45.100 0.171 0.000 0.896 243 G HN 0.329 nan 8.290 nan 0.000 0.536 244 P HA 0.253 nan 4.420 nan 0.000 0.285 244 P C -1.379 176.096 177.300 0.292 0.000 1.259 244 P CA -0.402 62.842 63.100 0.240 0.000 0.794 244 P CB 1.287 33.096 31.700 0.181 0.000 0.940 245 F N 5.537 125.582 119.950 0.158 0.000 2.325 245 F HA 0.368 4.903 4.527 0.013 0.000 0.369 245 F C -0.335 175.528 175.800 0.105 0.000 1.095 245 F CA -0.720 57.347 58.000 0.112 0.000 1.082 245 F CB 0.735 39.757 39.000 0.036 0.000 1.289 245 F HN 0.181 nan 8.300 nan 0.000 0.462 246 V N 3.954 123.806 119.914 -0.103 0.000 3.093 246 V HA 0.702 4.830 4.120 0.013 0.000 0.320 246 V C -0.587 175.494 176.094 -0.022 0.000 1.093 246 V CA -0.883 61.435 62.300 0.029 0.000 1.016 246 V CB 2.071 33.968 31.823 0.123 0.000 1.096 246 V HN 0.831 nan 8.190 nan 0.000 0.452 247 M N 1.743 121.406 119.600 0.106 0.000 2.470 247 M HA 0.492 4.980 4.480 0.013 0.000 0.285 247 M C -1.099 175.068 176.300 -0.220 0.000 1.213 247 M CA -0.540 54.732 55.300 -0.046 0.000 0.901 247 M CB 2.756 35.330 32.600 -0.043 0.000 1.718 247 M HN 0.839 nan 8.290 nan 0.000 0.469 248 K N 1.363 121.359 120.400 -0.673 0.000 2.234 248 K HA 0.405 4.733 4.320 0.013 0.000 0.277 248 K C -0.450 175.844 176.600 -0.511 0.000 1.038 248 K CA -0.208 55.453 56.287 -1.044 0.000 0.888 248 K CB 1.456 32.925 32.500 -1.719 0.000 1.091 248 K HN 0.624 nan 8.250 nan 0.000 0.467 249 S N 5.404 120.942 115.700 -0.269 0.000 2.488 249 S HA 0.157 4.635 4.470 0.013 0.000 0.278 249 S C -1.506 172.906 174.600 -0.313 0.000 1.259 249 S CA -1.428 56.666 58.200 -0.177 0.000 1.061 249 S CB 0.629 63.906 63.200 0.128 0.000 0.910 249 S HN 0.608 nan 8.310 nan 0.000 0.491 250 P HA 0.057 nan 4.420 nan 0.000 0.242 250 P C 0.450 177.462 177.300 -0.479 0.000 1.197 250 P CA 0.529 63.305 63.100 -0.540 0.000 0.765 250 P CB -0.048 31.257 31.700 -0.658 0.000 0.936 251 F N 1.361 121.263 119.950 -0.081 0.000 2.317 251 F HA 0.115 4.649 4.527 0.013 0.000 0.290 251 F C 1.976 177.758 175.800 -0.030 0.000 1.075 251 F CA 1.060 59.027 58.000 -0.055 0.000 1.380 251 F CB -1.127 37.839 39.000 -0.057 0.000 1.093 251 F HN 0.073 nan 8.300 nan 0.000 0.524 252 N N -1.712 117.089 118.700 0.168 0.000 2.170 252 N HA 0.088 4.836 4.740 0.013 0.000 0.222 252 N C 0.013 175.550 175.510 0.045 0.000 1.218 252 N CA 0.265 53.382 53.050 0.111 0.000 0.889 252 N CB 0.136 38.714 38.487 0.151 0.000 1.083 252 N HN -0.029 nan 8.380 nan 0.000 0.520 253 N N 0.208 118.896 118.700 -0.021 0.000 2.828 253 N HA -0.160 4.588 4.740 0.013 0.000 0.248 253 N C -1.004 174.442 175.510 -0.107 0.000 1.044 253 N CA 0.779 53.779 53.050 -0.084 0.000 0.851 253 N CB -0.744 37.724 38.487 -0.031 0.000 1.136 253 N HN 0.479 nan 8.380 nan 0.000 0.572 254 R N -1.078 119.371 120.500 -0.084 0.000 2.549 254 R HA 0.444 4.792 4.340 0.013 0.000 0.267 254 R C -0.465 175.646 176.300 -0.315 0.000 1.045 254 R CA -0.423 55.592 56.100 -0.141 0.000 1.115 254 R CB 0.594 30.763 30.300 -0.218 0.000 1.121 254 R HN 0.087 nan 8.270 nan 0.000 0.543 255 W N 1.002 122.132 121.300 -0.283 0.000 2.433 255 W HA 0.332 5.000 4.660 0.013 0.000 0.315 255 W C -0.680 175.486 176.519 -0.589 0.000 1.087 255 W CA -0.070 57.091 57.345 -0.307 0.000 1.205 255 W CB 0.721 29.999 29.460 -0.303 0.000 1.288 255 W HN 0.381 nan 8.180 nan 0.000 0.504 256 Y N 1.164 121.436 120.300 -0.047 0.000 2.409 256 Y HA 0.244 4.802 4.550 0.013 0.000 0.343 256 Y C 0.127 175.994 175.900 -0.054 0.000 0.973 256 Y CA -1.358 56.698 58.100 -0.073 0.000 1.064 256 Y CB 1.909 40.345 38.460 -0.041 0.000 1.207 256 Y HN 0.290 nan 8.280 nan 0.000 0.452 257 Q N 3.170 123.016 119.800 0.077 0.000 2.337 257 Q HA 0.200 4.548 4.340 0.013 0.000 0.255 257 Q C 0.021 176.153 176.000 0.219 0.000 0.997 257 Q CA -0.340 55.528 55.803 0.107 0.000 0.925 257 Q CB 0.674 29.444 28.738 0.054 0.000 1.212 257 Q HN 0.761 nan 8.270 nan 0.000 0.436 258 M N 1.997 121.777 119.600 0.299 0.000 2.501 258 M HA 0.280 4.768 4.480 0.013 0.000 0.261 258 M C 0.631 177.129 176.300 0.329 0.000 1.129 258 M CA 0.488 55.942 55.300 0.256 0.000 1.126 258 M CB 0.346 33.066 32.600 0.201 0.000 1.359 258 M HN 0.597 nan 8.290 nan 0.000 0.471 259 G N -0.029 109.040 108.800 0.448 0.000 2.682 259 G HA2 0.726 4.694 3.960 0.013 0.000 0.290 259 G HA3 0.726 4.694 3.960 0.013 0.000 0.290 259 G C -1.538 173.571 174.900 0.349 0.000 1.425 259 G CA -0.613 44.712 45.100 0.375 0.000 0.807 259 G HN 0.107 nan 8.290 nan 0.000 0.482 260 I N 0.591 121.331 120.570 0.283 0.000 2.498 260 I HA 0.270 4.448 4.170 0.013 0.000 0.290 260 I C -0.069 176.172 176.117 0.207 0.000 1.032 260 I CA -1.072 60.381 61.300 0.255 0.000 1.073 260 I CB 2.338 40.451 38.000 0.189 0.000 1.251 260 I HN 0.144 nan 8.210 nan 0.000 0.426 261 V N 5.105 125.136 119.914 0.196 0.000 2.475 261 V HA -0.044 4.084 4.120 0.013 0.000 0.292 261 V C 0.911 176.990 176.094 -0.025 0.000 1.003 261 V CA 0.731 62.983 62.300 -0.079 0.000 1.120 261 V CB 0.713 32.563 31.823 0.044 0.000 0.937 261 V HN 0.975 nan 8.190 nan 0.000 0.476 262 S N 5.425 121.026 115.700 -0.165 0.000 2.738 262 S HA 0.309 4.787 4.470 0.013 0.000 0.216 262 S C 0.024 174.706 174.600 0.138 0.000 0.968 262 S CA -0.044 58.230 58.200 0.123 0.000 0.879 262 S CB 0.487 63.798 63.200 0.184 0.000 0.837 262 S HN 0.866 nan 8.310 nan 0.000 0.622 263 W N 0.242 121.461 121.300 -0.134 0.000 3.118 263 W HA 0.693 5.360 4.660 0.013 0.000 0.328 263 W C -0.598 175.919 176.519 -0.003 0.000 1.239 263 W CA -0.816 56.450 57.345 -0.132 0.000 1.176 263 W CB 0.438 29.780 29.460 -0.196 0.000 1.433 263 W HN 0.465 nan 8.180 nan 0.000 0.562 264 G N 0.574 109.490 108.800 0.192 0.000 2.682 264 G HA2 0.538 4.506 3.960 0.013 0.000 0.290 264 G HA3 0.538 4.506 3.960 0.013 0.000 0.290 264 G C -1.976 173.090 174.900 0.277 0.000 1.425 264 G CA -0.883 44.281 45.100 0.107 0.000 0.807 264 G HN 0.402 nan 8.290 nan 0.000 0.482 265 E N 0.268 120.599 120.200 0.218 0.000 2.376 265 E HA 0.513 4.871 4.350 0.013 0.000 0.236 265 E C 0.502 177.177 176.600 0.124 0.000 0.962 265 E CA 0.372 56.896 56.400 0.207 0.000 0.768 265 E CB 1.108 30.944 29.700 0.227 0.000 1.236 265 E HN 1.332 nan 8.360 nan 0.000 0.431 266 G N 0.979 109.847 108.800 0.114 0.000 2.582 266 G HA2 -0.204 3.764 3.960 0.013 0.000 0.222 266 G HA3 -0.204 3.764 3.960 0.013 0.000 0.222 266 G C -0.662 174.276 174.900 0.063 0.000 1.311 266 G CA -0.768 44.378 45.100 0.078 0.000 0.915 266 G HN 0.519 nan 8.290 nan 0.000 0.528 267 c N -0.370 118.258 118.600 0.047 0.000 2.397 267 c HA 0.672 5.250 4.570 0.013 0.000 0.325 267 c C 0.400 174.509 174.090 0.031 0.000 1.201 267 c CA 0.860 57.215 56.329 0.043 0.000 1.377 267 c CB 0.835 43.375 42.510 0.050 0.000 2.038 267 c HN 1.419 nan 8.230 nan 0.000 0.457 268 D N 2.225 122.641 120.400 0.027 0.000 2.689 268 D HA -0.164 4.484 4.640 0.013 0.000 0.237 268 D C 0.128 176.427 176.300 -0.001 0.000 1.148 268 D CA 0.898 54.912 54.000 0.023 0.000 0.656 268 D CB -0.193 40.632 40.800 0.043 0.000 1.050 268 D HN 0.589 nan 8.370 nan 0.000 0.426 269 R N 1.055 121.538 120.500 -0.029 0.000 2.349 269 R HA 0.296 4.644 4.340 0.013 0.000 0.299 269 R C 0.001 176.249 176.300 -0.087 0.000 1.027 269 R CA -0.819 55.258 56.100 -0.038 0.000 0.958 269 R CB 0.734 31.019 30.300 -0.026 0.000 1.047 269 R HN 0.176 nan 8.270 nan 0.000 0.468 270 D N 0.629 120.992 120.400 -0.061 0.000 2.472 270 D HA 0.061 4.709 4.640 0.013 0.000 0.237 270 D C 1.302 177.525 176.300 -0.128 0.000 1.141 270 D CA 1.295 55.249 54.000 -0.076 0.000 0.875 270 D CB 0.528 41.310 40.800 -0.028 0.000 1.192 270 D HN 0.780 nan 8.370 nan 0.000 0.450 271 G N 1.322 110.008 108.800 -0.189 0.000 2.187 271 G HA2 -0.273 3.695 3.960 0.013 0.000 0.261 271 G HA3 -0.273 3.695 3.960 0.013 0.000 0.261 271 G C 0.274 174.960 174.900 -0.357 0.000 1.000 271 G CA 0.461 45.443 45.100 -0.196 0.000 0.718 271 G HN 0.410 nan 8.290 nan 0.000 0.519 272 K N -1.120 118.908 120.400 -0.621 0.000 2.443 272 K HA 0.730 5.058 4.320 0.013 0.000 0.251 272 K C -0.956 175.111 176.600 -0.889 0.000 0.972 272 K CA -0.675 55.316 56.287 -0.495 0.000 0.833 272 K CB 1.988 34.389 32.500 -0.165 0.000 1.317 272 K HN 0.175 nan 8.250 nan 0.000 0.441 273 Y N -1.577 118.688 120.300 -0.057 0.000 2.588 273 Y HA 0.438 4.995 4.550 0.013 0.000 0.343 273 Y C 0.635 176.334 175.900 -0.335 0.000 1.065 273 Y CA -1.242 56.742 58.100 -0.193 0.000 1.038 273 Y CB 1.899 40.178 38.460 -0.301 0.000 1.297 273 Y HN 0.679 nan 8.280 nan 0.000 0.467 274 G N 0.917 109.632 108.800 -0.142 0.000 2.372 274 G HA2 0.500 4.468 3.960 0.013 0.000 0.283 274 G HA3 0.500 4.468 3.960 0.013 0.000 0.283 274 G C -1.483 173.015 174.900 -0.671 0.000 1.177 274 G CA -0.186 44.723 45.100 -0.318 0.000 0.842 274 G HN 0.339 nan 8.290 nan 0.000 0.503 275 F N 0.473 119.893 119.950 -0.883 0.000 2.422 275 F HA 0.561 5.096 4.527 0.013 0.000 0.333 275 F C -0.312 174.851 175.800 -1.062 0.000 1.095 275 F CA -0.297 57.156 58.000 -0.912 0.000 1.038 275 F CB 1.969 40.095 39.000 -1.456 0.000 1.156 275 F HN 0.335 nan 8.300 nan 0.000 0.483 276 Y N -0.107 119.820 120.300 -0.622 0.000 2.499 276 Y HA 0.411 4.968 4.550 0.013 0.000 0.347 276 Y C 0.100 175.728 175.900 -0.454 0.000 0.987 276 Y CA -1.304 56.380 58.100 -0.692 0.000 1.044 276 Y CB 1.763 39.368 38.460 -1.425 0.000 1.245 276 Y HN 0.392 nan 8.280 nan 0.000 0.461 277 T N 2.315 116.859 114.554 -0.016 0.000 2.851 277 T HA -0.005 4.353 4.350 0.013 0.000 0.298 277 T C -0.158 174.680 174.700 0.231 0.000 0.977 277 T CA -0.281 61.895 62.100 0.127 0.000 1.126 277 T CB -0.070 68.892 68.868 0.156 0.000 0.916 277 T HN 0.480 nan 8.240 nan 0.000 0.529 278 H N 4.557 123.777 119.070 0.251 0.000 3.330 278 H HA 0.114 4.678 4.556 0.013 0.000 0.260 278 H C 1.136 176.626 175.328 0.270 0.000 1.439 278 H CA -0.413 55.853 56.048 0.362 0.000 1.540 278 H CB -0.246 29.697 29.762 0.302 0.000 1.698 278 H HN 0.411 nan 8.280 nan 0.000 0.516 279 V N 5.519 125.648 119.914 0.358 0.000 2.278 279 V HA -0.336 3.791 4.120 0.013 0.000 0.251 279 V C 2.258 178.560 176.094 0.346 0.000 1.062 279 V CA 2.110 64.603 62.300 0.321 0.000 1.038 279 V CB -0.941 31.047 31.823 0.276 0.000 0.646 279 V HN 0.592 nan 8.190 nan 0.000 0.447 280 F N 1.313 121.443 119.950 0.301 0.000 2.161 280 F HA -0.183 4.352 4.527 0.013 0.000 0.300 280 F C 2.466 178.399 175.800 0.221 0.000 1.089 280 F CA 1.953 60.100 58.000 0.244 0.000 1.282 280 F CB -0.324 38.806 39.000 0.216 0.000 1.010 280 F HN -0.042 nan 8.300 nan 0.000 0.485 281 R N 0.273 120.825 120.500 0.087 0.000 2.200 281 R HA -0.024 4.324 4.340 0.013 0.000 0.234 281 R C 1.376 177.606 176.300 -0.116 0.000 1.127 281 R CA 1.373 57.373 56.100 -0.166 0.000 0.989 281 R CB -0.383 29.814 30.300 -0.172 0.000 0.869 281 R HN 0.460 nan 8.270 nan 0.000 0.459 282 L N -0.610 120.623 121.223 0.018 0.000 2.857 282 L HA 0.227 4.575 4.340 0.013 0.000 0.249 282 L C 1.559 178.523 176.870 0.156 0.000 1.172 282 L CA -0.181 54.735 54.840 0.126 0.000 0.980 282 L CB 0.204 42.388 42.059 0.208 0.000 1.299 282 L HN 0.050 nan 8.230 nan 0.000 0.535 283 K N 1.156 121.550 120.400 -0.010 0.000 2.103 283 K HA -0.212 4.116 4.320 0.013 0.000 0.207 283 K C 1.835 178.435 176.600 -0.001 0.000 1.048 283 K CA 1.548 57.835 56.287 0.000 0.000 0.930 283 K CB 0.219 32.675 32.500 -0.074 0.000 0.716 283 K HN 0.133 nan 8.250 nan 0.000 0.444 284 K N -0.539 119.849 120.400 -0.020 0.000 2.063 284 K HA -0.201 4.127 4.320 0.013 0.000 0.208 284 K C 1.641 178.265 176.600 0.039 0.000 1.048 284 K CA 1.848 58.133 56.287 -0.002 0.000 0.928 284 K CB -0.366 32.136 32.500 0.003 0.000 0.713 284 K HN 0.357 nan 8.250 nan 0.000 0.442 285 W N 1.346 122.623 121.300 -0.039 0.000 2.402 285 W HA -0.047 4.622 4.660 0.016 0.000 0.286 285 W C 1.330 177.802 176.519 -0.079 0.000 1.221 285 W CA 1.056 58.371 57.345 -0.050 0.000 1.257 285 W CB -0.044 29.415 29.460 -0.001 0.000 1.120 285 W HN -0.051 nan 8.180 nan 0.000 0.551 286 I N 0.342 120.814 120.570 -0.164 0.000 2.133 286 I HA -0.342 3.836 4.170 0.013 0.000 0.238 286 I C 2.547 178.385 176.117 -0.465 0.000 1.074 286 I CA 1.737 62.798 61.300 -0.398 0.000 1.342 286 I CB -0.834 37.102 38.000 -0.106 0.000 1.053 286 I HN -0.017 nan 8.210 nan 0.000 0.404 287 Q N 0.683 120.317 119.800 -0.277 0.000 2.061 287 Q HA -0.249 4.099 4.340 0.013 0.000 0.204 287 Q C 2.313 178.119 176.000 -0.323 0.000 0.984 287 Q CA 1.719 57.366 55.803 -0.260 0.000 0.846 287 Q CB -0.062 28.589 28.738 -0.145 0.000 0.902 287 Q HN 0.204 nan 8.270 nan 0.000 0.421 288 K N -0.009 120.206 120.400 -0.307 0.000 2.000 288 K HA -0.208 4.120 4.320 0.013 0.000 0.218 288 K C 2.002 178.332 176.600 -0.450 0.000 1.053 288 K CA 1.724 57.820 56.287 -0.318 0.000 0.946 288 K CB -0.663 31.689 32.500 -0.246 0.000 0.723 288 K HN 0.131 nan 8.250 nan 0.000 0.446 289 V N 1.735 121.275 119.914 -0.624 0.000 2.324 289 V HA -0.280 3.847 4.120 0.013 0.000 0.250 289 V C 2.414 178.167 176.094 -0.568 0.000 1.060 289 V CA 1.862 63.802 62.300 -0.600 0.000 1.042 289 V CB -0.341 30.904 31.823 -0.964 0.000 0.650 289 V HN 0.288 nan 8.190 nan 0.000 0.450 290 I N -0.216 119.914 120.570 -0.733 0.000 2.163 290 I HA -0.202 3.976 4.170 0.013 0.000 0.240 290 I C 2.324 178.253 176.117 -0.313 0.000 1.081 290 I CA 1.674 62.544 61.300 -0.716 0.000 1.353 290 I CB -0.556 36.980 38.000 -0.773 0.000 1.054 290 I HN 0.304 nan 8.210 nan 0.000 0.407 291 D N 0.523 120.752 120.400 -0.285 0.000 2.087 291 D HA -0.182 4.466 4.640 0.013 0.000 0.192 291 D C 2.275 178.452 176.300 -0.206 0.000 0.993 291 D CA 1.149 55.036 54.000 -0.188 0.000 0.828 291 D CB -0.466 40.229 40.800 -0.174 0.000 0.968 291 D HN 0.263 nan 8.370 nan 0.000 0.448 292 Q N -0.307 119.287 119.800 -0.344 0.000 2.014 292 Q HA -0.114 4.234 4.340 0.013 0.000 0.207 292 Q C 1.127 176.850 176.000 -0.462 0.000 0.993 292 Q CA 1.086 56.588 55.803 -0.501 0.000 0.850 292 Q CB -0.484 27.741 28.738 -0.855 0.000 0.916 292 Q HN 0.329 nan 8.270 nan 0.000 0.417 293 F N 0.000 119.903 119.950 -0.078 0.000 2.286 293 F HA 0.000 4.532 4.527 0.008 0.000 0.279 293 F CA 0.000 58.025 58.000 0.041 0.000 1.383 293 F CB 0.000 39.022 39.000 0.037 0.000 1.145 293 F HN 0.000 nan 8.300 nan 0.000 0.574