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 3e0j_1_E DATA FIRST_RESID -3 DATA SEQUENCE HHHGMFSEQA AQRAHTLLSP PSANNATFAR VPVATYTNSS QPFRLXXXXX DATA SEQUENCE XXXXXXXYAT RLIQMRPFLE NRAQQHWGSG VGVKKLCELQ PEEKCCVVGT DATA SEQUENCE LFKAMXXXXX XXXXXXXXXX XXXXXXXSKY IHPDDELVLE DELQRIKLKG DATA SEQUENCE TIDVSKLVTG TVLAVFGSVR DDGKFLVEDY CFADLAPQKP APPLDTDRFV DATA SEQUENCE LLVSGLGLGG GGGESLLGTQ LLVDVVTGQL GDEGEQCSAA HVSRVILAGN DATA SEQUENCE LLSHXXXXXX XXXXXXXLTK KTQAASVEAV KMLDEILLQL SASVPVDVMP DATA SEQUENCE GEFDPTNYTL PQQPLHPCMF PLATAYSTLQ LVTNPYQATI DGVRFLGTSG DATA SEQUENCE QNVSDIFRYS SMEDHLEILE WTLRVRHISP TAPDTXXXXX XXKTDPFIFP DATA SEQUENCE ECPHVYFCGN TPSFGSKIIR GPEDQTVLLV TVPDFSATQT AcLVNLRSLA DATA SEQUENCE cQPISFSGFG AE 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.196 175.328 -0.219 0.000 0.993 -3 H CA 0.000 55.958 56.048 -0.149 0.000 1.023 -3 H CB 0.000 29.706 29.762 -0.093 0.000 1.292 -2 H N 2.889 122.060 119.070 0.168 0.000 2.744 -2 H HA 0.378 4.934 4.556 -0.000 0.000 0.339 -2 H C -0.879 174.564 175.328 0.191 0.000 1.004 -2 H CA -0.175 55.957 56.048 0.139 0.000 1.257 -2 H CB 1.478 31.300 29.762 0.101 0.000 1.552 -2 H HN 0.779 nan 8.280 nan 0.000 0.522 -1 H N 1.083 120.263 119.070 0.182 0.000 2.931 -1 H HA 0.213 4.769 4.556 -0.000 0.000 0.307 -1 H C 0.472 175.842 175.328 0.070 0.000 1.310 -1 H CA -0.183 55.919 56.048 0.091 0.000 1.840 -1 H CB -0.429 29.366 29.762 0.055 0.000 2.266 -1 H HN 0.831 nan 8.280 nan 0.000 0.479 0 G N 3.960 113.043 108.800 0.472 0.000 2.132 0 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 0 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 0 G C 0.453 175.457 174.900 0.173 0.000 1.000 0 G CA 0.181 45.378 45.100 0.162 0.000 0.693 0 G HN 0.553 nan 8.290 nan 0.000 0.515 1 M N -0.782 118.949 119.600 0.219 0.000 2.219 1 M HA 0.306 4.786 4.480 -0.000 0.000 0.307 1 M C 1.676 178.195 176.300 0.365 0.000 1.116 1 M CA -0.244 55.210 55.300 0.256 0.000 1.181 1 M CB -0.200 32.514 32.600 0.190 0.000 1.410 1 M HN 0.098 nan 8.290 nan 0.000 0.454 2 F N 1.651 121.793 119.950 0.319 0.000 2.026 2 F HA -0.222 4.305 4.527 -0.000 0.000 0.296 2 F C 2.424 178.252 175.800 0.046 0.000 1.133 2 F CA 2.378 60.517 58.000 0.232 0.000 1.188 2 F CB -0.516 38.550 39.000 0.109 0.000 0.968 2 F HN 0.623 nan 8.300 nan 0.000 0.476 3 S N -0.140 115.549 115.700 -0.019 0.000 2.380 3 S HA -0.312 4.158 4.470 -0.000 0.000 0.229 3 S C 1.980 176.483 174.600 -0.162 0.000 1.043 3 S CA 1.639 59.751 58.200 -0.146 0.000 1.038 3 S CB -0.599 62.580 63.200 -0.035 0.000 0.872 3 S HN 0.561 nan 8.310 nan 0.000 0.456 4 E N 0.756 120.917 120.200 -0.065 0.000 2.001 4 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 4 E C 2.165 178.712 176.600 -0.089 0.000 1.002 4 E CA 1.071 57.444 56.400 -0.045 0.000 0.819 4 E CB -0.114 29.602 29.700 0.028 0.000 0.769 4 E HN 0.347 nan 8.360 nan 0.000 0.454 5 Q N -0.073 119.688 119.800 -0.066 0.000 2.248 5 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 5 Q C 1.944 177.793 176.000 -0.252 0.000 0.984 5 Q CA 1.372 57.111 55.803 -0.107 0.000 0.875 5 Q CB -0.476 28.249 28.738 -0.021 0.000 0.910 5 Q HN 0.360 nan 8.270 nan 0.000 0.433 6 A N 0.997 123.557 122.820 -0.432 0.000 1.873 6 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 6 A C 2.251 179.665 177.584 -0.284 0.000 1.186 6 A CA 1.668 53.404 52.037 -0.503 0.000 0.616 6 A CB -0.566 17.960 19.000 -0.790 0.000 0.823 6 A HN 0.358 nan 8.150 nan 0.000 0.442 7 A N -1.170 121.527 122.820 -0.206 0.000 2.206 7 A HA -0.025 4.295 4.320 -0.000 0.000 0.211 7 A C 1.801 179.347 177.584 -0.063 0.000 1.158 7 A CA 0.993 52.960 52.037 -0.116 0.000 0.761 7 A CB -0.528 18.430 19.000 -0.070 0.000 0.801 7 A HN 0.626 nan 8.150 nan 0.000 0.473 8 Q N -0.291 119.460 119.800 -0.082 0.000 2.528 8 Q HA -0.183 4.157 4.340 -0.000 0.000 0.217 8 Q C 0.237 176.226 176.000 -0.019 0.000 0.988 8 Q CA 1.067 56.842 55.803 -0.047 0.000 0.900 8 Q CB -0.149 28.553 28.738 -0.060 0.000 0.947 8 Q HN 0.842 nan 8.270 nan 0.000 0.502 9 R N -2.751 117.742 120.500 -0.012 0.000 2.680 9 R HA 0.637 4.977 4.340 -0.000 0.000 0.269 9 R C -1.024 175.323 176.300 0.079 0.000 1.026 9 R CA -0.404 55.712 56.100 0.028 0.000 0.889 9 R CB 0.708 31.023 30.300 0.024 0.000 1.241 9 R HN -0.060 nan 8.270 nan 0.000 0.463 10 A N 2.024 124.912 122.820 0.113 0.000 2.653 10 A HA -0.039 4.281 4.320 -0.000 0.000 0.227 10 A C -0.257 177.478 177.584 0.252 0.000 1.066 10 A CA 0.605 52.753 52.037 0.185 0.000 0.771 10 A CB -0.358 18.702 19.000 0.099 0.000 0.980 10 A HN 0.751 nan 8.150 nan 0.000 0.507 11 H N -0.344 118.729 119.070 0.004 0.000 2.499 11 H HA 0.466 5.022 4.556 -0.000 0.000 0.352 11 H C 1.102 176.437 175.328 0.012 0.000 1.237 11 H CA 0.095 56.147 56.048 0.007 0.000 1.343 11 H CB 1.134 30.897 29.762 0.002 0.000 1.578 11 H HN 0.878 nan 8.280 nan 0.000 0.577 12 T N -2.401 112.231 114.554 0.129 0.000 3.200 12 T HA 0.032 4.382 4.350 -0.000 0.000 0.259 12 T C 1.182 175.915 174.700 0.054 0.000 0.855 12 T CA -0.319 61.826 62.100 0.075 0.000 0.865 12 T CB -0.268 68.632 68.868 0.053 0.000 1.270 12 T HN 0.352 nan 8.240 nan 0.000 0.563 13 L N 1.327 122.580 121.223 0.050 0.000 2.711 13 L HA 0.401 4.741 4.340 -0.000 0.000 0.242 13 L C 0.502 177.395 176.870 0.039 0.000 1.153 13 L CA 0.501 55.362 54.840 0.036 0.000 0.898 13 L CB -0.427 41.648 42.059 0.027 0.000 1.044 13 L HN 0.279 nan 8.230 nan 0.000 0.437 14 L N 0.074 121.326 121.223 0.048 0.000 2.843 14 L HA 0.293 4.633 4.340 -0.000 0.000 0.234 14 L C 0.093 176.980 176.870 0.028 0.000 1.264 14 L CA -0.043 54.821 54.840 0.040 0.000 1.052 14 L CB 0.486 42.574 42.059 0.049 0.000 1.372 14 L HN 0.158 nan 8.230 nan 0.000 0.466 15 S N 0.121 115.835 115.700 0.023 0.000 2.595 15 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 15 S C -2.868 171.740 174.600 0.012 0.000 1.145 15 S CA -0.889 57.320 58.200 0.016 0.000 0.825 15 S CB 1.284 64.494 63.200 0.017 0.000 1.107 15 S HN 0.060 nan 8.310 nan 0.000 0.461 16 P HA 0.409 nan 4.420 nan 0.000 0.272 16 P C -2.593 174.710 177.300 0.005 0.000 1.223 16 P CA -0.699 62.405 63.100 0.006 0.000 0.784 16 P CB -0.512 31.190 31.700 0.004 0.000 0.923 17 P HA 0.008 nan 4.420 nan 0.000 0.263 17 P C -0.364 176.935 177.300 -0.002 0.000 1.168 17 P CA 0.417 63.517 63.100 0.000 0.000 0.759 17 P CB 0.199 31.899 31.700 -0.001 0.000 0.782 18 S N 1.333 117.030 115.700 -0.004 0.000 2.648 18 S HA 0.726 5.196 4.470 -0.000 0.000 0.305 18 S C 0.860 175.454 174.600 -0.011 0.000 1.094 18 S CA -0.203 57.993 58.200 -0.006 0.000 0.983 18 S CB 2.063 65.259 63.200 -0.006 0.000 1.101 18 S HN 0.368 nan 8.310 nan 0.000 0.514 19 A N 1.396 124.208 122.820 -0.012 0.000 1.843 19 A HA 0.142 4.462 4.320 -0.000 0.000 0.213 19 A C 1.122 178.692 177.584 -0.023 0.000 1.202 19 A CA 0.366 52.393 52.037 -0.016 0.000 0.607 19 A CB -1.147 17.845 19.000 -0.014 0.000 0.847 19 A HN 0.909 nan 8.150 nan 0.000 0.445 20 N N 1.355 120.041 118.700 -0.023 0.000 2.236 20 N HA -0.056 4.684 4.740 -0.000 0.000 0.274 20 N C -1.115 174.369 175.510 -0.043 0.000 1.339 20 N CA 0.527 53.558 53.050 -0.033 0.000 0.845 20 N CB -0.129 38.342 38.487 -0.026 0.000 1.091 20 N HN 0.516 nan 8.380 nan 0.000 0.489 21 N N 0.939 119.601 118.700 -0.063 0.000 2.371 21 N HA 0.328 5.068 4.740 -0.000 0.000 0.291 21 N C -1.226 174.199 175.510 -0.143 0.000 1.053 21 N CA -0.647 52.353 53.050 -0.083 0.000 0.870 21 N CB 1.572 40.019 38.487 -0.068 0.000 1.503 21 N HN 0.467 nan 8.380 nan 0.000 0.485 22 A N 1.684 124.384 122.820 -0.201 0.000 2.409 22 A HA 0.513 4.833 4.320 -0.000 0.000 0.262 22 A C -0.428 176.857 177.584 -0.497 0.000 1.113 22 A CA 0.155 51.950 52.037 -0.405 0.000 0.790 22 A CB 0.120 18.808 19.000 -0.520 0.000 1.046 22 A HN 0.525 nan 8.150 nan 0.000 0.496 23 T N 2.357 116.594 114.554 -0.529 0.000 2.949 23 T HA 0.500 4.850 4.350 -0.000 0.000 0.300 23 T C -0.688 173.779 174.700 -0.388 0.000 0.988 23 T CA -0.124 61.761 62.100 -0.360 0.000 0.993 23 T CB 0.342 69.109 68.868 -0.170 0.000 0.984 23 T HN 0.349 nan 8.240 nan 0.000 0.442 24 F N 1.877 121.812 119.950 -0.024 0.000 2.394 24 F HA 0.601 5.128 4.527 -0.000 0.000 0.340 24 F C 0.987 176.759 175.800 -0.046 0.000 1.105 24 F CA -1.011 56.968 58.000 -0.035 0.000 1.124 24 F CB 0.894 39.871 39.000 -0.040 0.000 1.145 24 F HN 0.646 nan 8.300 nan 0.000 0.505 25 A N 4.414 127.330 122.820 0.159 0.000 2.354 25 A HA 0.415 4.735 4.320 -0.000 0.000 0.281 25 A C 0.297 177.894 177.584 0.022 0.000 1.174 25 A CA -0.645 51.428 52.037 0.061 0.000 0.828 25 A CB 0.250 19.273 19.000 0.038 0.000 1.099 25 A HN 0.913 nan 8.150 nan 0.000 0.516 26 R N 2.290 122.788 120.500 -0.002 0.000 2.784 26 R HA 0.299 4.639 4.340 -0.000 0.000 0.266 26 R C 0.326 176.587 176.300 -0.065 0.000 1.044 26 R CA 0.080 56.153 56.100 -0.046 0.000 1.151 26 R CB 0.342 30.622 30.300 -0.034 0.000 1.037 26 R HN 0.881 nan 8.270 nan 0.000 0.478 27 V N 1.080 120.939 119.914 -0.092 0.000 2.999 27 V HA 0.266 4.386 4.120 -0.000 0.000 0.307 27 V C -2.132 173.953 176.094 -0.016 0.000 1.084 27 V CA -1.514 60.751 62.300 -0.060 0.000 1.155 27 V CB 0.353 32.165 31.823 -0.017 0.000 0.975 27 V HN 0.782 nan 8.190 nan 0.000 0.490 28 P HA 0.188 nan 4.420 nan 0.000 0.263 28 P C 0.067 177.377 177.300 0.017 0.000 1.247 28 P CA 0.062 63.169 63.100 0.011 0.000 0.876 28 P CB 0.327 32.039 31.700 0.020 0.000 0.928 29 V N 2.652 122.569 119.914 0.004 0.000 3.099 29 V HA 0.126 4.246 4.120 -0.000 0.000 0.387 29 V C 1.581 177.684 176.094 0.015 0.000 1.358 29 V CA 0.701 63.000 62.300 -0.001 0.000 1.528 29 V CB -1.034 30.766 31.823 -0.039 0.000 1.342 29 V HN 0.520 nan 8.190 nan 0.000 0.513 30 A N 0.148 122.990 122.820 0.036 0.000 2.220 30 A HA 0.159 4.479 4.320 -0.000 0.000 0.211 30 A C 1.323 178.954 177.584 0.079 0.000 1.176 30 A CA 0.344 52.411 52.037 0.050 0.000 0.834 30 A CB 0.122 19.145 19.000 0.038 0.000 0.868 30 A HN 0.494 nan 8.150 nan 0.000 0.488 31 T N 0.333 114.940 114.554 0.089 0.000 3.281 31 T HA 0.482 4.832 4.350 -0.000 0.000 0.359 31 T C -0.968 173.829 174.700 0.162 0.000 1.459 31 T CA -0.126 62.034 62.100 0.100 0.000 1.114 31 T CB -0.695 68.215 68.868 0.069 0.000 1.162 31 T HN 0.330 nan 8.240 nan 0.000 0.665 32 Y N 0.974 121.286 120.300 0.019 0.000 2.562 32 Y HA 0.587 5.137 4.550 -0.000 0.000 0.345 32 Y C -1.088 174.833 175.900 0.034 0.000 1.045 32 Y CA -0.698 57.414 58.100 0.020 0.000 1.028 32 Y CB 2.091 40.561 38.460 0.017 0.000 1.297 32 Y HN 0.321 nan 8.280 nan 0.000 0.463 33 T N 5.090 119.253 114.554 -0.651 0.000 3.355 33 T HA 0.142 4.492 4.350 -0.000 0.000 0.324 33 T C -1.396 172.902 174.700 -0.669 0.000 0.932 33 T CA -0.874 60.967 62.100 -0.432 0.000 1.032 33 T CB 0.369 69.132 68.868 -0.175 0.000 1.027 33 T HN 0.672 nan 8.240 nan 0.000 0.456 34 N N 2.056 120.454 118.700 -0.504 0.000 2.518 34 N HA 0.139 4.879 4.740 -0.000 0.000 0.266 34 N C 0.402 175.881 175.510 -0.052 0.000 1.196 34 N CA 0.028 52.972 53.050 -0.176 0.000 0.947 34 N CB 0.933 39.542 38.487 0.204 0.000 1.098 34 N HN 0.684 nan 8.380 nan 0.000 0.450 35 S N -0.068 115.634 115.700 0.004 0.000 2.941 35 S HA 0.064 4.534 4.470 -0.000 0.000 0.248 35 S C 0.265 174.949 174.600 0.140 0.000 0.962 35 S CA -0.503 57.723 58.200 0.043 0.000 1.092 35 S CB -0.914 62.286 63.200 -0.000 0.000 1.113 35 S HN 0.459 nan 8.310 nan 0.000 0.512 36 S N 0.241 116.070 115.700 0.215 0.000 2.660 36 S HA 0.135 4.605 4.470 -0.000 0.000 0.227 36 S C 1.310 176.130 174.600 0.366 0.000 0.948 36 S CA -0.294 58.137 58.200 0.384 0.000 0.948 36 S CB -0.103 63.291 63.200 0.324 0.000 0.779 36 S HN 0.404 nan 8.310 nan 0.000 0.487 37 Q N 2.951 122.869 119.800 0.197 0.000 2.029 37 Q HA -0.069 4.271 4.340 -0.000 0.000 0.209 37 Q C -0.971 175.087 176.000 0.096 0.000 0.999 37 Q CA 1.934 57.810 55.803 0.123 0.000 0.857 37 Q CB -2.177 26.599 28.738 0.064 0.000 0.926 37 Q HN 0.493 nan 8.270 nan 0.000 0.415 38 P HA -0.134 nan 4.420 nan 0.000 0.278 38 P C -0.432 176.648 177.300 -0.366 0.000 1.366 38 P CA 1.146 64.133 63.100 -0.189 0.000 0.750 38 P CB -0.357 31.169 31.700 -0.291 0.000 1.271 39 F N -1.304 118.685 119.950 0.065 0.000 2.876 39 F HA 0.255 4.782 4.527 -0.000 0.000 0.344 39 F C 1.394 177.238 175.800 0.074 0.000 1.029 39 F CA -0.411 57.648 58.000 0.098 0.000 1.154 39 F CB 0.331 39.394 39.000 0.105 0.000 1.040 39 F HN -0.298 nan 8.300 nan 0.000 0.576 40 R N 2.056 122.680 120.500 0.207 0.000 2.340 40 R HA 0.592 4.932 4.340 -0.000 0.000 0.300 40 R C -0.705 175.638 176.300 0.072 0.000 1.069 40 R CA 0.130 56.305 56.100 0.124 0.000 0.984 40 R CB 0.742 31.099 30.300 0.095 0.000 1.003 40 R HN 0.129 nan 8.270 nan 0.000 0.459 55 A N 0.548 123.485 122.820 0.195 0.000 1.881 55 A HA -0.336 3.984 4.320 -0.000 0.000 0.219 55 A C 2.230 179.859 177.584 0.076 0.000 1.215 55 A CA 3.506 55.614 52.037 0.118 0.000 0.648 55 A CB -1.276 17.773 19.000 0.081 0.000 0.832 55 A HN 0.486 nan 8.150 nan 0.000 0.455 56 T N -0.849 113.729 114.554 0.041 0.000 2.714 56 T HA -0.294 4.055 4.350 -0.000 0.000 0.268 56 T C 1.863 176.582 174.700 0.030 0.000 1.036 56 T CA 1.700 63.808 62.100 0.014 0.000 1.148 56 T CB -0.460 68.398 68.868 -0.017 0.000 0.856 56 T HN 0.593 nan 8.240 nan 0.000 0.462 57 R N 0.732 121.267 120.500 0.058 0.000 2.082 57 R HA 0.098 4.438 4.340 -0.000 0.000 0.228 57 R C 2.659 179.016 176.300 0.095 0.000 1.140 57 R CA 1.408 57.568 56.100 0.100 0.000 0.920 57 R CB -0.933 29.452 30.300 0.141 0.000 0.828 57 R HN 0.289 nan 8.270 nan 0.000 0.430 58 L N 0.940 122.228 121.223 0.109 0.000 2.123 58 L HA -0.300 4.040 4.340 -0.000 0.000 0.217 58 L C 2.403 179.297 176.870 0.040 0.000 1.081 58 L CA 1.506 56.398 54.840 0.087 0.000 0.772 58 L CB -0.414 41.702 42.059 0.094 0.000 0.890 58 L HN 0.295 nan 8.230 nan 0.000 0.437 59 I N -1.403 119.182 120.570 0.025 0.000 2.202 59 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 59 I C 2.510 178.593 176.117 -0.058 0.000 1.091 59 I CA 1.308 62.601 61.300 -0.012 0.000 1.368 59 I CB -0.364 37.631 38.000 -0.009 0.000 1.058 59 I HN 0.338 nan 8.210 nan 0.000 0.410 60 Q N -0.004 119.767 119.800 -0.047 0.000 2.083 60 Q HA -0.090 4.250 4.340 -0.000 0.000 0.198 60 Q C 2.378 178.249 176.000 -0.215 0.000 0.969 60 Q CA 1.157 56.892 55.803 -0.113 0.000 0.838 60 Q CB -0.035 28.697 28.738 -0.011 0.000 0.900 60 Q HN 0.448 nan 8.270 nan 0.000 0.436 61 M N 0.286 119.878 119.600 -0.015 0.000 2.175 61 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 61 M C 2.130 178.429 176.300 -0.002 0.000 1.063 61 M CA 1.235 56.596 55.300 0.102 0.000 1.119 61 M CB -0.822 31.890 32.600 0.186 0.000 1.377 61 M HN 0.176 nan 8.290 nan 0.000 0.415 62 R N 0.956 121.434 120.500 -0.038 0.000 2.179 62 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 62 R C -0.891 175.370 176.300 -0.064 0.000 1.119 62 R CA 2.616 58.699 56.100 -0.028 0.000 0.915 62 R CB -1.681 28.599 30.300 -0.033 0.000 0.870 62 R HN 0.140 nan 8.270 nan 0.000 0.432 63 P HA -0.203 nan 4.420 nan 0.000 0.218 63 P C 0.715 177.981 177.300 -0.056 0.000 1.152 63 P CA 1.816 64.800 63.100 -0.193 0.000 0.857 63 P CB -0.163 31.309 31.700 -0.381 0.000 0.787 64 F N -1.768 118.193 119.950 0.019 0.000 2.037 64 F HA -0.125 4.402 4.527 -0.000 0.000 0.291 64 F C 2.153 177.956 175.800 0.005 0.000 1.137 64 F CA 0.146 58.151 58.000 0.008 0.000 1.178 64 F CB -1.208 37.801 39.000 0.015 0.000 0.995 64 F HN -0.250 nan 8.300 nan 0.000 0.472 65 L N 0.584 121.946 121.223 0.230 0.000 2.137 65 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 65 L C 2.128 179.054 176.870 0.092 0.000 1.085 65 L CA 1.677 56.596 54.840 0.131 0.000 0.760 65 L CB -0.923 41.208 42.059 0.120 0.000 0.893 65 L HN 0.188 nan 8.230 nan 0.000 0.434 66 E N -0.936 119.319 120.200 0.091 0.000 2.015 66 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 66 E C 1.890 178.532 176.600 0.070 0.000 0.991 66 E CA 0.882 57.333 56.400 0.084 0.000 0.802 66 E CB -0.252 29.486 29.700 0.063 0.000 0.759 66 E HN 0.442 nan 8.360 nan 0.000 0.447 67 N N 0.620 119.361 118.700 0.068 0.000 2.443 67 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 67 N C 1.609 177.125 175.510 0.009 0.000 1.037 67 N CA 0.589 53.669 53.050 0.049 0.000 0.896 67 N CB 0.171 38.700 38.487 0.071 0.000 0.959 67 N HN 0.027 nan 8.380 nan 0.000 0.442 68 R N 0.406 120.904 120.500 -0.002 0.000 2.080 68 R HA 0.139 4.479 4.340 -0.000 0.000 0.222 68 R C 1.988 178.193 176.300 -0.158 0.000 1.107 68 R CA 0.841 56.888 56.100 -0.088 0.000 0.980 68 R CB -0.898 29.359 30.300 -0.073 0.000 0.879 68 R HN 0.174 nan 8.270 nan 0.000 0.439 69 A N 1.050 123.798 122.820 -0.120 0.000 1.930 69 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 69 A C 2.094 179.659 177.584 -0.031 0.000 1.175 69 A CA 1.085 52.990 52.037 -0.220 0.000 0.627 69 A CB -0.340 18.731 19.000 0.118 0.000 0.815 69 A HN 0.334 nan 8.150 nan 0.000 0.443 70 Q N -0.452 119.377 119.800 0.048 0.000 2.124 70 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 70 Q C 2.312 178.332 176.000 0.035 0.000 0.977 70 Q CA 1.824 57.675 55.803 0.080 0.000 0.850 70 Q CB -0.186 28.592 28.738 0.066 0.000 0.901 70 Q HN 0.985 nan 8.270 nan 0.000 0.429 71 Q N -1.298 118.486 119.800 -0.028 0.000 2.302 71 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 71 Q C 1.439 177.401 176.000 -0.063 0.000 0.936 71 Q CA 0.948 56.724 55.803 -0.044 0.000 0.886 71 Q CB -0.259 28.434 28.738 -0.076 0.000 0.986 71 Q HN 0.508 nan 8.270 nan 0.000 0.487 72 H N -1.203 117.679 119.070 -0.314 0.000 2.462 72 H HA -0.046 4.510 4.556 -0.000 0.000 0.292 72 H C 0.269 175.292 175.328 -0.508 0.000 1.049 72 H CA 0.685 56.406 56.048 -0.544 0.000 1.334 72 H CB 0.464 29.636 29.762 -0.983 0.000 1.404 72 H HN 0.372 nan 8.280 nan 0.000 0.544 73 W N 0.437 121.743 121.300 0.010 0.000 2.499 73 W HA 0.361 5.021 4.660 -0.000 0.000 0.362 73 W C 0.549 177.036 176.519 -0.054 0.000 0.945 73 W CA 0.488 57.768 57.345 -0.108 0.000 1.721 73 W CB -0.126 29.195 29.460 -0.232 0.000 1.156 73 W HN 0.282 nan 8.180 nan 0.000 0.547 74 G N 1.517 110.407 108.800 0.151 0.000 2.846 74 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.660 74 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.660 74 G C 0.998 175.964 174.900 0.110 0.000 1.464 74 G CA 0.157 45.319 45.100 0.103 0.000 0.891 74 G HN 0.273 nan 8.290 nan 0.000 0.552 75 S N -0.589 115.157 115.700 0.077 0.000 2.422 75 S HA -0.139 4.331 4.470 -0.000 0.000 0.241 75 S C 2.236 176.890 174.600 0.090 0.000 1.076 75 S CA 2.084 60.328 58.200 0.073 0.000 1.066 75 S CB -0.837 62.394 63.200 0.052 0.000 0.890 75 S HN 2.485 nan 8.310 nan 0.000 0.465 76 G N 2.245 111.103 108.800 0.097 0.000 2.529 76 G HA2 0.281 4.241 3.960 -0.000 0.000 0.285 76 G HA3 0.281 4.241 3.960 -0.000 0.000 0.285 76 G C -0.053 174.932 174.900 0.141 0.000 0.632 76 G CA -0.286 44.877 45.100 0.105 0.000 2.116 76 G HN 0.457 nan 8.290 nan 0.000 0.538 77 V N 2.110 122.097 119.914 0.122 0.000 2.442 77 V HA 0.080 4.199 4.120 -0.000 0.000 0.272 77 V C 1.765 177.943 176.094 0.140 0.000 0.989 77 V CA 1.143 63.523 62.300 0.133 0.000 1.123 77 V CB 0.464 32.344 31.823 0.095 0.000 1.008 77 V HN 0.581 nan 8.190 nan 0.000 0.469 78 G N 4.186 113.102 108.800 0.193 0.000 2.920 78 G HA2 0.008 3.968 3.960 -0.000 0.000 0.208 78 G HA3 0.008 3.968 3.960 -0.000 0.000 0.208 78 G C 0.658 175.638 174.900 0.133 0.000 1.159 78 G CA -0.185 45.017 45.100 0.171 0.000 0.784 78 G HN 0.568 nan 8.290 nan 0.000 0.535 79 V N 1.889 121.882 119.914 0.132 0.000 2.726 79 V HA 0.013 4.133 4.120 -0.000 0.000 0.251 79 V C 0.108 176.244 176.094 0.070 0.000 0.966 79 V CA 0.890 63.251 62.300 0.100 0.000 1.185 79 V CB -0.606 31.268 31.823 0.086 0.000 1.006 79 V HN 0.113 nan 8.190 nan 0.000 0.473 80 K N 4.597 125.036 120.400 0.064 0.000 2.565 80 K HA 0.427 4.747 4.320 -0.000 0.000 0.249 80 K C -0.098 176.525 176.600 0.039 0.000 0.958 80 K CA -0.773 55.543 56.287 0.047 0.000 0.806 80 K CB 2.377 34.906 32.500 0.048 0.000 1.194 80 K HN 0.485 nan 8.250 nan 0.000 0.434 81 K N 1.224 121.641 120.400 0.028 0.000 2.156 81 K HA 0.056 4.376 4.320 -0.000 0.000 0.242 81 K C 1.382 177.992 176.600 0.016 0.000 1.033 81 K CA -0.403 55.894 56.287 0.018 0.000 0.878 81 K CB 0.391 32.900 32.500 0.014 0.000 1.057 81 K HN 0.215 nan 8.250 nan 0.000 0.505 82 L N 1.451 122.677 121.223 0.004 0.000 2.362 82 L HA -0.156 4.184 4.340 -0.000 0.000 0.219 82 L C 2.143 179.023 176.870 0.016 0.000 1.134 82 L CA 1.461 56.304 54.840 0.005 0.000 0.807 82 L CB -0.614 41.436 42.059 -0.015 0.000 0.927 82 L HN 0.829 nan 8.230 nan 0.000 0.447 83 C N -2.315 116.991 119.300 0.011 0.000 2.538 83 C HA 0.057 4.517 4.460 -0.000 0.000 0.281 83 C C 1.924 176.921 174.990 0.012 0.000 1.320 83 C CA 0.050 59.074 59.018 0.009 0.000 1.714 83 C CB -1.207 26.535 27.740 0.004 0.000 2.095 83 C HN 0.527 nan 8.230 nan 0.000 0.497 84 E N 2.931 123.140 120.200 0.015 0.000 2.461 84 E HA 0.086 4.436 4.350 -0.000 0.000 0.196 84 E C 0.654 177.265 176.600 0.017 0.000 1.129 84 E CA -0.139 56.270 56.400 0.014 0.000 0.902 84 E CB -0.431 29.278 29.700 0.016 0.000 0.963 84 E HN 0.804 nan 8.360 nan 0.000 0.503 85 L N -0.532 120.705 121.223 0.025 0.000 2.360 85 L HA 0.222 4.562 4.340 -0.000 0.000 0.276 85 L C -0.349 176.521 176.870 0.000 0.000 1.121 85 L CA -0.650 54.207 54.840 0.028 0.000 0.845 85 L CB 0.682 42.783 42.059 0.069 0.000 1.143 85 L HN -0.133 nan 8.230 nan 0.000 0.452 86 Q N 4.347 124.136 119.800 -0.019 0.000 2.368 86 Q HA 0.450 4.790 4.340 -0.000 0.000 0.256 86 Q C -2.366 173.598 176.000 -0.060 0.000 0.980 86 Q CA -2.057 53.726 55.803 -0.033 0.000 0.887 86 Q CB 1.161 29.880 28.738 -0.032 0.000 1.221 86 Q HN 0.535 nan 8.270 nan 0.000 0.458 87 P HA -0.178 nan 4.420 nan 0.000 0.262 87 P C -0.084 177.153 177.300 -0.105 0.000 1.151 87 P CA 0.902 63.951 63.100 -0.085 0.000 0.757 87 P CB 0.405 32.068 31.700 -0.063 0.000 0.754 88 E N -1.057 119.053 120.200 -0.150 0.000 3.413 88 E HA -0.248 4.102 4.350 -0.000 0.000 0.300 88 E C 0.092 176.596 176.600 -0.160 0.000 0.891 88 E CA 0.914 57.220 56.400 -0.158 0.000 1.050 88 E CB -1.736 27.899 29.700 -0.109 0.000 1.534 88 E HN 0.695 nan 8.360 nan 0.000 0.436 89 E N 1.241 121.338 120.200 -0.172 0.000 2.197 89 E HA 0.191 4.541 4.350 -0.000 0.000 0.281 89 E C -0.358 176.109 176.600 -0.222 0.000 0.995 89 E CA -0.712 55.599 56.400 -0.149 0.000 0.808 89 E CB 0.690 30.333 29.700 -0.095 0.000 1.093 89 E HN -0.204 nan 8.360 nan 0.000 0.394 90 K N 4.417 124.692 120.400 -0.209 0.000 2.292 90 K HA 0.213 4.533 4.320 -0.000 0.000 0.290 90 K C -0.276 176.165 176.600 -0.265 0.000 1.083 90 K CA -0.184 55.905 56.287 -0.331 0.000 0.918 90 K CB -0.123 32.248 32.500 -0.214 0.000 1.089 90 K HN 0.595 nan 8.250 nan 0.000 0.473 91 C N -0.358 118.729 119.300 -0.355 0.000 3.311 91 C HA 0.645 5.105 4.460 -0.000 0.000 0.366 91 C C -0.468 174.462 174.990 -0.101 0.000 1.694 91 C CA -1.167 57.779 59.018 -0.120 0.000 1.244 91 C CB 1.590 29.326 27.740 -0.005 0.000 2.038 91 C HN 0.765 nan 8.230 nan 0.000 0.436 92 C N 1.808 121.168 119.300 0.101 0.000 2.381 92 C HA 0.785 5.245 4.460 -0.000 0.000 0.328 92 C C -0.522 174.533 174.990 0.108 0.000 1.190 92 C CA -0.013 59.110 59.018 0.175 0.000 1.369 92 C CB -0.344 27.613 27.740 0.360 0.000 2.029 92 C HN 0.792 nan 8.230 nan 0.000 0.448 93 V N 6.479 126.394 119.914 0.001 0.000 2.472 93 V HA 0.533 4.653 4.120 -0.000 0.000 0.290 93 V C -0.009 176.073 176.094 -0.020 0.000 1.037 93 V CA -0.481 61.784 62.300 -0.058 0.000 0.908 93 V CB 1.646 33.323 31.823 -0.243 0.000 0.985 93 V HN 0.659 nan 8.190 nan 0.000 0.454 94 V N 3.976 123.897 119.914 0.012 0.000 2.357 94 V HA 0.912 5.032 4.120 -0.000 0.000 0.284 94 V C 0.571 176.679 176.094 0.022 0.000 1.018 94 V CA 0.534 62.855 62.300 0.035 0.000 0.841 94 V CB 1.048 32.908 31.823 0.061 0.000 0.991 94 V HN 1.127 nan 8.190 nan 0.000 0.437 95 G N 3.512 112.328 108.800 0.026 0.000 2.731 95 G HA2 0.583 4.543 3.960 -0.000 0.000 0.309 95 G HA3 0.583 4.543 3.960 -0.000 0.000 0.309 95 G C -0.872 174.079 174.900 0.086 0.000 1.273 95 G CA -0.368 44.760 45.100 0.047 0.000 0.798 95 G HN 0.458 nan 8.290 nan 0.000 0.509 96 T N 0.469 115.101 114.554 0.130 0.000 2.895 96 T HA 0.652 5.002 4.350 -0.000 0.000 0.283 96 T C -0.268 174.559 174.700 0.212 0.000 1.014 96 T CA -0.194 62.006 62.100 0.168 0.000 1.037 96 T CB 1.488 70.508 68.868 0.254 0.000 1.006 96 T HN 0.340 nan 8.240 nan 0.000 0.468 97 L N 2.221 123.516 121.223 0.120 0.000 2.331 97 L HA 0.677 5.017 4.340 -0.000 0.000 0.275 97 L C -1.237 175.688 176.870 0.091 0.000 1.022 97 L CA -0.770 54.164 54.840 0.157 0.000 0.812 97 L CB 1.058 43.169 42.059 0.085 0.000 1.257 97 L HN 0.543 nan 8.230 nan 0.000 0.435 98 F N 1.701 121.620 119.950 -0.052 0.000 2.569 98 F HA 0.498 5.025 4.527 -0.000 0.000 0.312 98 F C -0.085 175.695 175.800 -0.033 0.000 1.109 98 F CA -0.854 57.110 58.000 -0.060 0.000 0.919 98 F CB 1.919 40.868 39.000 -0.084 0.000 1.211 98 F HN 0.220 nan 8.300 nan 0.000 0.446 99 K N 1.946 122.415 120.400 0.115 0.000 2.208 99 K HA 0.967 5.287 4.320 -0.000 0.000 0.247 99 K C -1.375 175.242 176.600 0.028 0.000 0.953 99 K CA -0.620 55.705 56.287 0.063 0.000 0.837 99 K CB 2.126 34.653 32.500 0.046 0.000 1.131 99 K HN 0.850 nan 8.250 nan 0.000 0.431 100 A N 2.809 125.612 122.820 -0.029 0.000 2.567 100 A HA 0.384 4.704 4.320 -0.000 0.000 0.291 100 A C -1.598 175.839 177.584 -0.244 0.000 1.048 100 A CA -0.853 51.108 52.037 -0.127 0.000 0.661 100 A CB 1.440 20.397 19.000 -0.070 0.000 1.288 100 A HN 0.690 nan 8.150 nan 0.000 0.424 125 K N 0.407 120.710 120.400 -0.162 0.000 2.371 125 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 125 K C -1.535 174.920 176.600 -0.242 0.000 0.934 125 K CA -0.494 55.643 56.287 -0.250 0.000 0.798 125 K CB 1.533 33.904 32.500 -0.215 0.000 1.204 125 K HN 0.432 nan 8.250 nan 0.000 0.427 126 Y N 1.727 122.041 120.300 0.023 0.000 2.625 126 Y HA 0.213 4.763 4.550 -0.000 0.000 0.285 126 Y C 0.539 176.174 175.900 -0.441 0.000 1.168 126 Y CA -1.084 56.913 58.100 -0.173 0.000 1.250 126 Y CB -0.692 37.693 38.460 -0.126 0.000 1.130 126 Y HN 0.431 nan 8.280 nan 0.000 0.526 127 I N -1.526 118.936 120.570 -0.180 0.000 2.692 127 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 127 I C -0.248 175.693 176.117 -0.292 0.000 1.159 127 I CA -0.395 60.784 61.300 -0.201 0.000 1.423 127 I CB 0.611 38.549 38.000 -0.103 0.000 1.380 127 I HN 0.062 nan 8.210 nan 0.000 0.580 128 H N 4.829 123.890 119.070 -0.015 0.000 2.472 128 H HA 0.331 4.887 4.556 -0.000 0.000 0.335 128 H C -1.759 173.564 175.328 -0.008 0.000 1.136 128 H CA -1.673 54.370 56.048 -0.008 0.000 1.264 128 H CB 0.609 30.360 29.762 -0.018 0.000 1.486 128 H HN 0.420 nan 8.280 nan 0.000 0.517 129 P HA -0.201 nan 4.420 nan 0.000 0.217 129 P C -0.426 176.907 177.300 0.055 0.000 1.162 129 P CA 1.649 64.783 63.100 0.056 0.000 0.901 129 P CB 0.239 31.968 31.700 0.049 0.000 0.793 130 D N -0.838 119.602 120.400 0.067 0.000 2.421 130 D HA 0.218 4.858 4.640 -0.000 0.000 0.254 130 D C -0.589 175.734 176.300 0.040 0.000 1.238 130 D CA -0.314 53.712 54.000 0.044 0.000 0.919 130 D CB 0.562 41.377 40.800 0.026 0.000 1.152 130 D HN -0.094 nan 8.370 nan 0.000 0.552 131 D N 0.992 121.420 120.400 0.047 0.000 2.529 131 D HA 0.506 5.146 4.640 -0.000 0.000 0.273 131 D C -0.126 176.180 176.300 0.010 0.000 1.197 131 D CA -0.286 53.729 54.000 0.025 0.000 1.070 131 D CB 1.328 42.170 40.800 0.071 0.000 1.134 131 D HN 0.260 nan 8.370 nan 0.000 0.590 132 E N -0.096 120.106 120.200 0.003 0.000 2.372 132 E HA 0.370 4.720 4.350 -0.000 0.000 0.279 132 E C -1.031 175.584 176.600 0.024 0.000 0.946 132 E CA -0.534 55.873 56.400 0.011 0.000 0.769 132 E CB 2.217 31.916 29.700 -0.002 0.000 1.230 132 E HN 0.171 nan 8.360 nan 0.000 0.442 133 L N 2.446 123.689 121.223 0.032 0.000 2.280 133 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 133 L C -0.255 176.639 176.870 0.040 0.000 1.023 133 L CA -0.974 53.893 54.840 0.045 0.000 0.819 133 L CB 1.424 43.502 42.059 0.033 0.000 1.212 133 L HN 0.232 nan 8.230 nan 0.000 0.420 134 V N 5.552 125.501 119.914 0.057 0.000 2.472 134 V HA 0.493 4.613 4.120 -0.000 0.000 0.290 134 V C -0.720 175.391 176.094 0.029 0.000 1.037 134 V CA -0.655 61.651 62.300 0.010 0.000 0.908 134 V CB 1.892 33.683 31.823 -0.052 0.000 0.985 134 V HN 0.588 nan 8.190 nan 0.000 0.454 135 L N 6.155 127.364 121.223 -0.024 0.000 2.280 135 L HA 0.597 4.937 4.340 -0.000 0.000 0.287 135 L C -0.070 176.765 176.870 -0.059 0.000 1.023 135 L CA 0.271 55.100 54.840 -0.018 0.000 0.819 135 L CB 1.088 43.095 42.059 -0.086 0.000 1.212 135 L HN 0.762 nan 8.230 nan 0.000 0.420 136 E N 3.072 123.257 120.200 -0.025 0.000 2.200 136 E HA 0.193 4.543 4.350 -0.000 0.000 0.283 136 E C -1.228 175.374 176.600 0.002 0.000 1.015 136 E CA -0.349 56.004 56.400 -0.078 0.000 0.819 136 E CB 1.744 31.338 29.700 -0.177 0.000 1.081 136 E HN 0.655 nan 8.360 nan 0.000 0.397 137 D N 1.529 121.916 120.400 -0.022 0.000 2.384 137 D HA 0.087 4.727 4.640 -0.000 0.000 0.250 137 D C 0.584 176.890 176.300 0.010 0.000 1.029 137 D CA -0.313 53.687 54.000 0.001 0.000 0.990 137 D CB 1.130 41.922 40.800 -0.013 0.000 1.175 137 D HN 0.170 nan 8.370 nan 0.000 0.532 138 E N 0.080 120.293 120.200 0.021 0.000 2.130 138 E HA -0.125 4.224 4.350 -0.000 0.000 0.196 138 E C 1.482 178.087 176.600 0.009 0.000 0.998 138 E CA 1.435 57.850 56.400 0.025 0.000 0.806 138 E CB -0.188 29.526 29.700 0.023 0.000 0.738 138 E HN 0.440 nan 8.360 nan 0.000 0.459 139 L N 0.073 121.295 121.223 -0.001 0.000 2.042 139 L HA 0.006 4.346 4.340 -0.000 0.000 0.204 139 L C 1.802 178.658 176.870 -0.023 0.000 1.130 139 L CA 0.551 55.386 54.840 -0.009 0.000 0.779 139 L CB -0.934 41.122 42.059 -0.006 0.000 0.918 139 L HN 0.137 nan 8.230 nan 0.000 0.450 140 Q N 1.696 121.479 119.800 -0.028 0.000 2.448 140 Q HA 0.442 4.782 4.340 -0.000 0.000 0.192 140 Q C -0.729 175.231 176.000 -0.068 0.000 1.001 140 Q CA -0.822 54.954 55.803 -0.044 0.000 1.018 140 Q CB 1.304 30.023 28.738 -0.031 0.000 1.290 140 Q HN 0.405 nan 8.270 nan 0.000 0.517 141 R N -0.021 120.431 120.500 -0.080 0.000 2.531 141 R HA 0.575 4.915 4.340 -0.000 0.000 0.293 141 R C -1.305 174.947 176.300 -0.079 0.000 1.124 141 R CA -0.513 55.520 56.100 -0.112 0.000 0.945 141 R CB 0.751 30.933 30.300 -0.198 0.000 1.195 141 R HN 0.741 nan 8.270 nan 0.000 0.433 142 I N 2.195 122.731 120.570 -0.056 0.000 2.566 142 I HA 0.373 4.543 4.170 -0.000 0.000 0.303 142 I C -0.249 175.860 176.117 -0.014 0.000 0.983 142 I CA -0.939 60.351 61.300 -0.016 0.000 1.235 142 I CB 1.688 39.706 38.000 0.029 0.000 1.386 142 I HN 0.728 nan 8.210 nan 0.000 0.494 143 K N 5.009 125.418 120.400 0.016 0.000 2.127 143 K HA 0.607 4.927 4.320 -0.000 0.000 0.240 143 K C -1.467 175.173 176.600 0.065 0.000 1.024 143 K CA -0.497 55.803 56.287 0.022 0.000 0.918 143 K CB 0.992 33.501 32.500 0.016 0.000 1.108 143 K HN 0.532 nan 8.250 nan 0.000 0.485 144 L N 1.690 122.950 121.223 0.061 0.000 2.408 144 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 144 L C -0.591 176.334 176.870 0.091 0.000 0.986 144 L CA -0.708 54.191 54.840 0.098 0.000 0.820 144 L CB 2.131 44.227 42.059 0.062 0.000 1.303 144 L HN 0.609 nan 8.230 nan 0.000 0.411 145 K N 0.715 121.186 120.400 0.118 0.000 2.261 145 K HA 0.942 5.262 4.320 -0.000 0.000 0.242 145 K C -0.116 176.550 176.600 0.110 0.000 1.083 145 K CA -0.589 55.749 56.287 0.084 0.000 0.880 145 K CB 2.076 34.606 32.500 0.049 0.000 1.353 145 K HN 0.734 nan 8.250 nan 0.000 0.486 146 G N 0.026 108.878 108.800 0.086 0.000 2.416 146 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.203 146 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.203 146 G C -0.802 174.168 174.900 0.117 0.000 1.227 146 G CA -0.287 44.874 45.100 0.102 0.000 1.041 146 G HN 0.688 nan 8.290 nan 0.000 0.546 147 T N -0.946 113.700 114.554 0.154 0.000 3.332 147 T HA 0.641 4.991 4.350 -0.000 0.000 0.385 147 T C -0.162 174.718 174.700 0.299 0.000 1.695 147 T CA 0.111 62.312 62.100 0.168 0.000 1.397 147 T CB 0.396 69.334 68.868 0.117 0.000 1.100 147 T HN 1.257 nan 8.240 nan 0.000 0.669 148 I N 1.616 122.368 120.570 0.303 0.000 2.478 148 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 148 I C -1.055 175.192 176.117 0.217 0.000 1.042 148 I CA -0.776 60.768 61.300 0.407 0.000 1.067 148 I CB 1.582 39.666 38.000 0.140 0.000 1.233 148 I HN 0.279 nan 8.210 nan 0.000 0.431 149 D N 5.248 125.808 120.400 0.267 0.000 2.458 149 D HA 0.090 4.730 4.640 -0.000 0.000 0.243 149 D C 0.584 176.935 176.300 0.086 0.000 1.146 149 D CA 0.218 54.315 54.000 0.162 0.000 0.877 149 D CB 1.727 42.640 40.800 0.187 0.000 1.176 149 D HN 0.331 nan 8.370 nan 0.000 0.461 150 V N 2.641 122.586 119.914 0.053 0.000 2.788 150 V HA -0.106 4.014 4.120 -0.000 0.000 0.241 150 V C 2.293 178.385 176.094 -0.003 0.000 1.083 150 V CA 1.052 63.369 62.300 0.028 0.000 1.103 150 V CB -0.419 31.424 31.823 0.033 0.000 0.800 150 V HN 0.658 nan 8.190 nan 0.000 0.476 151 S N 0.353 116.046 115.700 -0.012 0.000 2.420 151 S HA -0.265 4.205 4.470 -0.000 0.000 0.237 151 S C 1.847 176.381 174.600 -0.109 0.000 1.023 151 S CA 1.732 59.899 58.200 -0.055 0.000 0.991 151 S CB -0.240 62.929 63.200 -0.051 0.000 0.792 151 S HN 0.584 nan 8.310 nan 0.000 0.488 152 K N -0.090 120.258 120.400 -0.087 0.000 2.078 152 K HA 0.207 4.527 4.320 -0.000 0.000 0.203 152 K C 0.080 176.521 176.600 -0.265 0.000 1.043 152 K CA 0.197 56.381 56.287 -0.171 0.000 0.960 152 K CB -0.079 32.391 32.500 -0.049 0.000 0.761 152 K HN 0.222 nan 8.250 nan 0.000 0.448 153 L N 0.881 122.058 121.223 -0.078 0.000 2.453 153 L HA 0.179 4.519 4.340 -0.000 0.000 0.261 153 L C -0.378 176.465 176.870 -0.045 0.000 1.179 153 L CA 0.022 54.856 54.840 -0.011 0.000 0.813 153 L CB 1.506 43.664 42.059 0.165 0.000 1.110 153 L HN -0.134 nan 8.230 nan 0.000 0.466 154 V N -1.480 118.443 119.914 0.015 0.000 3.087 154 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 154 V C -0.548 175.594 176.094 0.080 0.000 1.187 154 V CA -1.302 61.027 62.300 0.049 0.000 0.999 154 V CB 1.946 33.791 31.823 0.037 0.000 1.049 154 V HN 0.793 nan 8.190 nan 0.000 0.431 155 T N 1.290 115.863 114.554 0.032 0.000 2.466 155 T HA 0.302 4.652 4.350 -0.000 0.000 0.234 155 T C 1.242 175.825 174.700 -0.195 0.000 1.069 155 T CA 0.980 62.993 62.100 -0.145 0.000 1.271 155 T CB -0.520 68.274 68.868 -0.124 0.000 1.048 155 T HN 2.076 nan 8.240 nan 0.000 0.487 156 G N 2.463 111.075 108.800 -0.313 0.000 2.296 156 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.188 156 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.188 156 G C 0.237 175.126 174.900 -0.017 0.000 1.000 156 G CA -0.278 44.715 45.100 -0.179 0.000 0.672 156 G HN 0.935 nan 8.290 nan 0.000 0.483 157 T N 0.851 115.450 114.554 0.076 0.000 2.855 157 T HA 0.434 4.784 4.350 -0.000 0.000 0.314 157 T C 0.252 175.034 174.700 0.137 0.000 1.077 157 T CA 0.541 62.743 62.100 0.171 0.000 1.095 157 T CB 2.266 71.341 68.868 0.345 0.000 0.987 157 T HN 0.684 nan 8.240 nan 0.000 0.546 158 V N 4.170 124.186 119.914 0.170 0.000 2.340 158 V HA 0.393 4.513 4.120 -0.000 0.000 0.277 158 V C 0.095 176.306 176.094 0.194 0.000 1.017 158 V CA -0.745 61.652 62.300 0.161 0.000 0.820 158 V CB 0.247 32.162 31.823 0.154 0.000 1.028 158 V HN 0.726 nan 8.190 nan 0.000 0.436 159 L N 1.951 123.244 121.223 0.116 0.000 2.299 159 L HA 1.104 5.444 4.340 -0.000 0.000 0.268 159 L C 0.084 176.948 176.870 -0.011 0.000 1.012 159 L CA -0.846 53.979 54.840 -0.025 0.000 0.816 159 L CB 2.022 43.932 42.059 -0.248 0.000 1.355 159 L HN 0.463 nan 8.230 nan 0.000 0.457 160 A N 1.333 124.135 122.820 -0.031 0.000 2.431 160 A HA 0.593 4.913 4.320 -0.000 0.000 0.318 160 A C -0.578 177.163 177.584 0.261 0.000 1.330 160 A CA -0.450 51.660 52.037 0.122 0.000 0.804 160 A CB 0.738 19.817 19.000 0.131 0.000 1.135 160 A HN 0.525 nan 8.150 nan 0.000 0.483 161 V N 2.870 122.881 119.914 0.162 0.000 2.686 161 V HA 0.707 4.827 4.120 -0.000 0.000 0.295 161 V C -0.931 175.292 176.094 0.214 0.000 1.057 161 V CA -0.332 62.069 62.300 0.169 0.000 1.012 161 V CB 1.380 33.143 31.823 -0.100 0.000 1.006 161 V HN 0.737 nan 8.190 nan 0.000 0.477 162 F N 5.127 125.106 119.950 0.049 0.000 2.562 162 F HA 0.831 5.358 4.527 -0.000 0.000 0.319 162 F C 0.004 175.858 175.800 0.090 0.000 1.154 162 F CA 0.550 58.475 58.000 -0.124 0.000 0.931 162 F CB 1.532 40.011 39.000 -0.869 0.000 1.198 162 F HN 0.816 nan 8.300 nan 0.000 0.444 163 G N 2.459 111.033 108.800 -0.377 0.000 2.364 163 G HA2 0.487 4.447 3.960 -0.000 0.000 0.286 163 G HA3 0.487 4.447 3.960 -0.000 0.000 0.286 163 G C -1.778 172.619 174.900 -0.838 0.000 1.241 163 G CA -0.275 44.555 45.100 -0.450 0.000 0.887 163 G HN 1.098 nan 8.290 nan 0.000 0.484 164 S N -1.329 113.690 115.700 -1.135 0.000 2.595 164 S HA 0.752 5.222 4.470 -0.000 0.000 0.281 164 S C -0.497 173.400 174.600 -1.172 0.000 1.117 164 S CA -0.625 56.953 58.200 -1.036 0.000 0.873 164 S CB 1.610 64.492 63.200 -0.530 0.000 1.108 164 S HN 1.278 nan 8.310 nan 0.000 0.477 165 V N 2.429 121.911 119.914 -0.720 0.000 2.686 165 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 165 V C 0.337 176.271 176.094 -0.266 0.000 1.055 165 V CA -0.524 61.541 62.300 -0.391 0.000 1.050 165 V CB 0.069 31.807 31.823 -0.141 0.000 0.984 165 V HN 0.778 nan 8.190 nan 0.000 0.482 166 R N 2.196 122.588 120.500 -0.180 0.000 2.875 166 R HA 0.357 4.697 4.340 -0.000 0.000 0.251 166 R C 1.031 177.283 176.300 -0.080 0.000 1.123 166 R CA -1.019 55.003 56.100 -0.130 0.000 1.064 166 R CB 0.462 30.692 30.300 -0.116 0.000 1.205 166 R HN 0.823 nan 8.270 nan 0.000 0.503 167 D N -0.239 120.120 120.400 -0.068 0.000 2.265 167 D HA -0.194 4.446 4.640 -0.000 0.000 0.208 167 D C 0.617 176.894 176.300 -0.038 0.000 0.977 167 D CA 0.906 54.877 54.000 -0.049 0.000 0.871 167 D CB 0.127 40.900 40.800 -0.044 0.000 0.925 167 D HN 0.381 nan 8.370 nan 0.000 0.485 168 D N 0.124 120.501 120.400 -0.038 0.000 2.234 168 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 168 D C 1.863 178.151 176.300 -0.020 0.000 0.962 168 D CA 1.654 55.639 54.000 -0.026 0.000 0.855 168 D CB 0.151 40.937 40.800 -0.023 0.000 0.951 168 D HN 0.378 nan 8.370 nan 0.000 0.500 169 G N 0.206 108.991 108.800 -0.024 0.000 2.232 169 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 169 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 169 G C 0.342 175.245 174.900 0.007 0.000 0.996 169 G CA 0.238 45.330 45.100 -0.012 0.000 0.626 169 G HN 0.412 nan 8.290 nan 0.000 0.509 170 K N -0.173 120.232 120.400 0.007 0.000 2.154 170 K HA 0.573 4.893 4.320 -0.000 0.000 0.264 170 K C -0.790 175.846 176.600 0.060 0.000 1.008 170 K CA -0.670 55.642 56.287 0.042 0.000 0.937 170 K CB 1.253 33.771 32.500 0.030 0.000 1.002 170 K HN 0.121 nan 8.250 nan 0.000 0.469 171 F N 3.108 123.038 119.950 -0.035 0.000 2.391 171 F HA 0.255 4.782 4.527 -0.000 0.000 0.359 171 F C -0.386 175.391 175.800 -0.037 0.000 1.122 171 F CA -0.957 57.016 58.000 -0.045 0.000 1.120 171 F CB 0.555 39.528 39.000 -0.045 0.000 1.142 171 F HN 0.339 nan 8.300 nan 0.000 0.483 172 L N 7.798 128.953 121.223 -0.113 0.000 2.290 172 L HA 0.557 4.897 4.340 -0.000 0.000 0.284 172 L C -1.245 175.678 176.870 0.087 0.000 1.078 172 L CA -0.459 54.377 54.840 -0.008 0.000 0.815 172 L CB 0.890 42.883 42.059 -0.109 0.000 1.162 172 L HN 0.406 nan 8.230 nan 0.000 0.435 173 V N 5.236 125.284 119.914 0.223 0.000 2.483 173 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 173 V C 0.380 176.589 176.094 0.192 0.000 1.035 173 V CA -0.377 62.090 62.300 0.278 0.000 0.896 173 V CB 1.473 33.490 31.823 0.324 0.000 0.986 173 V HN 0.909 nan 8.190 nan 0.000 0.447 174 E N 1.505 121.827 120.200 0.202 0.000 2.364 174 E HA 0.188 4.538 4.350 -0.000 0.000 0.203 174 E C -0.443 176.243 176.600 0.143 0.000 0.888 174 E CA 0.261 56.758 56.400 0.161 0.000 0.989 174 E CB 0.872 30.678 29.700 0.176 0.000 0.985 174 E HN 0.823 nan 8.360 nan 0.000 0.499 175 D N -0.706 119.820 120.400 0.210 0.000 2.836 175 D HA 0.188 4.828 4.640 -0.000 0.000 0.215 175 D C -1.759 174.750 176.300 0.349 0.000 1.255 175 D CA -0.603 53.469 54.000 0.121 0.000 0.822 175 D CB 1.006 41.845 40.800 0.065 0.000 1.656 175 D HN -0.044 nan 8.370 nan 0.000 0.511 176 Y N 0.558 121.029 120.300 0.286 0.000 2.609 176 Y HA 0.818 5.367 4.550 -0.000 0.000 0.342 176 Y C -0.555 175.333 175.900 -0.019 0.000 1.058 176 Y CA -1.415 56.804 58.100 0.199 0.000 1.055 176 Y CB 0.703 39.160 38.460 -0.006 0.000 1.292 176 Y HN 0.642 nan 8.280 nan 0.000 0.476 177 C N -0.237 119.062 119.300 -0.001 0.000 3.318 177 C HA 0.902 5.362 4.460 -0.000 0.000 0.322 177 C C -1.486 173.246 174.990 -0.430 0.000 1.398 177 C CA -1.115 57.816 59.018 -0.145 0.000 1.339 177 C CB 0.812 28.576 27.740 0.039 0.000 1.668 177 C HN 0.843 nan 8.230 nan 0.000 0.462 178 F N -0.598 119.393 119.950 0.068 0.000 2.654 178 F HA 0.756 5.283 4.527 -0.000 0.000 0.334 178 F C 1.402 177.166 175.800 -0.061 0.000 1.078 178 F CA -0.449 57.553 58.000 0.003 0.000 0.986 178 F CB 1.027 39.991 39.000 -0.061 0.000 1.362 178 F HN 0.859 nan 8.300 nan 0.000 0.498 179 A N -0.512 122.398 122.820 0.150 0.000 2.024 179 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 179 A C 1.022 178.542 177.584 -0.106 0.000 1.164 179 A CA 1.919 53.969 52.037 0.022 0.000 0.643 179 A CB -0.835 18.187 19.000 0.036 0.000 0.806 179 A HN 0.912 nan 8.150 nan 0.000 0.451 180 D N -2.093 118.229 120.400 -0.129 0.000 3.923 180 D HA -0.172 4.468 4.640 -0.000 0.000 0.159 180 D C -0.278 175.821 176.300 -0.336 0.000 1.003 180 D CA 1.620 55.484 54.000 -0.226 0.000 1.071 180 D CB -1.280 39.404 40.800 -0.192 0.000 0.567 180 D HN 0.284 nan 8.370 nan 0.000 0.615 181 L N 0.841 121.867 121.223 -0.328 0.000 2.343 181 L HA 0.709 5.049 4.340 -0.000 0.000 0.275 181 L C 0.955 177.621 176.870 -0.339 0.000 1.056 181 L CA -0.459 54.153 54.840 -0.380 0.000 0.804 181 L CB 1.286 43.148 42.059 -0.328 0.000 1.203 181 L HN 0.511 nan 8.230 nan 0.000 0.440 182 A N 3.772 126.385 122.820 -0.345 0.000 2.249 182 A HA 0.644 4.964 4.320 -0.000 0.000 0.281 182 A C -2.295 175.158 177.584 -0.218 0.000 1.127 182 A CA -1.348 50.504 52.037 -0.308 0.000 0.833 182 A CB -0.338 18.509 19.000 -0.255 0.000 1.140 182 A HN 0.533 nan 8.150 nan 0.000 0.502 183 P HA 0.083 nan 4.420 nan 0.000 0.269 183 P C -1.058 176.172 177.300 -0.116 0.000 1.217 183 P CA 0.232 63.262 63.100 -0.116 0.000 0.783 183 P CB 0.602 32.258 31.700 -0.075 0.000 0.898 184 Q N 1.087 120.828 119.800 -0.099 0.000 2.418 184 Q HA 0.157 4.496 4.340 -0.000 0.000 0.240 184 Q C -0.952 175.015 176.000 -0.054 0.000 0.859 184 Q CA -0.657 55.079 55.803 -0.111 0.000 0.916 184 Q CB 1.363 29.998 28.738 -0.172 0.000 1.448 184 Q HN 0.437 nan 8.270 nan 0.000 0.439 185 K N 2.955 123.345 120.400 -0.017 0.000 2.218 185 K HA 0.535 4.855 4.320 -0.000 0.000 0.276 185 K C -2.575 174.101 176.600 0.127 0.000 1.022 185 K CA -1.632 54.676 56.287 0.035 0.000 0.946 185 K CB 0.609 33.129 32.500 0.034 0.000 1.000 185 K HN 0.219 nan 8.250 nan 0.000 0.468 186 P HA -0.011 nan 4.420 nan 0.000 0.268 186 P C -0.826 176.537 177.300 0.104 0.000 1.204 186 P CA -0.088 63.105 63.100 0.156 0.000 0.768 186 P CB 0.729 32.465 31.700 0.058 0.000 0.842 187 A N 5.462 128.235 122.820 -0.078 0.000 2.477 187 A HA 0.360 4.680 4.320 -0.000 0.000 0.246 187 A C -1.658 175.855 177.584 -0.118 0.000 1.078 187 A CA -0.909 50.960 52.037 -0.279 0.000 0.770 187 A CB -1.065 17.517 19.000 -0.697 0.000 1.011 187 A HN 0.464 nan 8.150 nan 0.000 0.494 188 P HA 0.194 nan 4.420 nan 0.000 0.270 188 P C -2.573 174.698 177.300 -0.047 0.000 1.223 188 P CA -0.806 62.272 63.100 -0.037 0.000 0.785 188 P CB -0.310 31.380 31.700 -0.017 0.000 0.923 189 P HA 0.232 nan 4.420 nan 0.000 0.271 189 P C -0.719 176.566 177.300 -0.026 0.000 1.216 189 P CA 0.114 63.193 63.100 -0.034 0.000 0.776 189 P CB 0.799 32.484 31.700 -0.026 0.000 0.881 190 L N 2.428 123.632 121.223 -0.032 0.000 2.329 190 L HA 0.293 4.633 4.340 -0.000 0.000 0.279 190 L C 1.097 177.955 176.870 -0.019 0.000 1.014 190 L CA -0.638 54.191 54.840 -0.019 0.000 0.814 190 L CB 1.651 43.696 42.059 -0.024 0.000 1.257 190 L HN 0.243 nan 8.230 nan 0.000 0.424 191 D N 0.105 120.505 120.400 -0.001 0.000 2.271 191 D HA 0.001 4.641 4.640 -0.000 0.000 0.206 191 D C 0.739 177.041 176.300 0.003 0.000 0.967 191 D CA 0.918 54.919 54.000 0.001 0.000 0.867 191 D CB 0.492 41.301 40.800 0.015 0.000 0.960 191 D HN 0.639 nan 8.370 nan 0.000 0.509 192 T N -0.056 114.508 114.554 0.018 0.000 2.876 192 T HA 0.348 4.698 4.350 -0.000 0.000 0.289 192 T C -0.559 174.149 174.700 0.013 0.000 1.014 192 T CA -1.118 60.995 62.100 0.022 0.000 0.986 192 T CB 2.533 71.459 68.868 0.097 0.000 1.021 192 T HN -0.181 nan 8.240 nan 0.000 0.458 193 D N 2.264 122.638 120.400 -0.043 0.000 2.449 193 D HA 0.228 4.868 4.640 -0.000 0.000 0.236 193 D C -0.158 176.206 176.300 0.106 0.000 1.149 193 D CA -0.313 53.656 54.000 -0.052 0.000 0.878 193 D CB 0.432 41.182 40.800 -0.084 0.000 1.198 193 D HN 0.368 nan 8.370 nan 0.000 0.446 194 R N 0.947 121.470 120.500 0.038 0.000 2.621 194 R HA 0.482 4.822 4.340 -0.000 0.000 0.284 194 R C -0.921 175.437 176.300 0.096 0.000 0.998 194 R CA -0.797 55.421 56.100 0.198 0.000 0.895 194 R CB 0.750 31.120 30.300 0.116 0.000 1.195 194 R HN 0.353 nan 8.270 nan 0.000 0.450 195 F N 0.241 120.248 119.950 0.096 0.000 2.523 195 F HA 0.629 5.156 4.527 -0.000 0.000 0.329 195 F C 0.287 176.101 175.800 0.023 0.000 1.061 195 F CA -1.105 56.938 58.000 0.072 0.000 0.967 195 F CB 1.641 40.678 39.000 0.061 0.000 1.218 195 F HN -0.024 nan 8.300 nan 0.000 0.480 196 V N 3.421 123.455 119.914 0.200 0.000 2.483 196 V HA 0.329 4.449 4.120 -0.000 0.000 0.297 196 V C -1.092 175.049 176.094 0.078 0.000 1.027 196 V CA -0.739 61.604 62.300 0.072 0.000 0.855 196 V CB 1.748 33.571 31.823 -0.001 0.000 0.995 196 V HN 0.521 nan 8.190 nan 0.000 0.424 197 L N 7.077 128.303 121.223 0.005 0.000 2.265 197 L HA 0.558 4.898 4.340 -0.000 0.000 0.288 197 L C -0.632 176.208 176.870 -0.049 0.000 1.058 197 L CA 0.243 55.068 54.840 -0.025 0.000 0.809 197 L CB 0.654 42.668 42.059 -0.076 0.000 1.179 197 L HN 0.525 nan 8.230 nan 0.000 0.429 198 L N 6.545 127.750 121.223 -0.031 0.000 2.287 198 L HA 0.685 5.024 4.340 -0.000 0.000 0.287 198 L C -0.646 176.183 176.870 -0.067 0.000 1.022 198 L CA -0.708 54.068 54.840 -0.107 0.000 0.814 198 L CB 1.593 43.567 42.059 -0.142 0.000 1.217 198 L HN 0.392 nan 8.230 nan 0.000 0.420 199 V N 1.576 121.424 119.914 -0.109 0.000 3.102 199 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 199 V C -0.398 175.647 176.094 -0.082 0.000 1.135 199 V CA -0.628 61.636 62.300 -0.060 0.000 1.022 199 V CB 2.230 33.969 31.823 -0.141 0.000 1.056 199 V HN 0.812 nan 8.190 nan 0.000 0.436 200 S N 0.595 116.285 115.700 -0.017 0.000 2.558 200 S HA 0.608 5.078 4.470 -0.000 0.000 0.277 200 S C 0.016 174.629 174.600 0.022 0.000 1.143 200 S CA 0.682 58.865 58.200 -0.027 0.000 0.865 200 S CB 1.382 64.561 63.200 -0.034 0.000 1.102 200 S HN 2.649 nan 8.310 nan 0.000 0.454 201 G N 2.789 111.582 108.800 -0.011 0.000 2.204 201 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 201 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 201 G C 0.617 175.532 174.900 0.024 0.000 1.062 201 G CA 0.236 45.339 45.100 0.005 0.000 0.798 201 G HN 0.993 nan 8.290 nan 0.000 0.496 202 L N 0.359 121.553 121.223 -0.048 0.000 2.187 202 L HA 0.060 4.400 4.340 -0.000 0.000 0.213 202 L C 2.311 179.158 176.870 -0.038 0.000 1.100 202 L CA 1.147 55.934 54.840 -0.088 0.000 0.765 202 L CB -0.528 41.421 42.059 -0.183 0.000 0.904 202 L HN 1.196 nan 8.230 nan 0.000 0.437 203 G N 1.579 110.348 108.800 -0.051 0.000 2.247 203 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 203 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 203 G C -0.044 174.819 174.900 -0.061 0.000 0.861 203 G CA -0.027 45.035 45.100 -0.064 0.000 1.289 203 G HN 0.240 nan 8.290 nan 0.000 0.403 204 L N 0.114 121.296 121.223 -0.067 0.000 2.395 204 L HA 0.596 4.936 4.340 -0.000 0.000 0.269 204 L C 1.621 178.460 176.870 -0.051 0.000 1.133 204 L CA 0.681 55.491 54.840 -0.050 0.000 0.812 204 L CB 1.249 43.284 42.059 -0.040 0.000 1.125 204 L HN 0.861 nan 8.230 nan 0.000 0.452 205 G N 1.678 110.460 108.800 -0.031 0.000 2.909 205 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.198 205 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.198 205 G C 0.146 175.035 174.900 -0.017 0.000 1.124 205 G CA -0.263 44.825 45.100 -0.020 0.000 0.796 205 G HN 1.059 nan 8.290 nan 0.000 0.489 206 G N -1.981 106.802 108.800 -0.028 0.000 2.725 206 G HA2 0.689 4.649 3.960 -0.000 0.000 0.288 206 G HA3 0.689 4.649 3.960 -0.000 0.000 0.288 206 G C 0.767 175.655 174.900 -0.019 0.000 1.399 206 G CA 1.014 46.102 45.100 -0.020 0.000 0.859 206 G HN 1.874 nan 8.290 nan 0.000 0.479 207 G N -1.831 106.960 108.800 -0.014 0.000 2.255 207 G HA2 0.478 4.438 3.960 -0.000 0.000 0.196 207 G HA3 0.478 4.438 3.960 -0.000 0.000 0.196 207 G C 1.122 176.017 174.900 -0.008 0.000 0.998 207 G CA 1.010 46.103 45.100 -0.012 0.000 0.656 207 G HN 2.872 nan 8.290 nan 0.000 0.490 208 G N -0.847 107.948 108.800 -0.007 0.000 3.019 208 G HA2 0.383 4.342 3.960 -0.000 0.000 0.686 208 G HA3 0.383 4.342 3.960 -0.000 0.000 0.686 208 G C 1.390 176.285 174.900 -0.008 0.000 1.056 208 G CA 0.735 45.831 45.100 -0.007 0.000 0.774 208 G HN 1.813 nan 8.290 nan 0.000 0.583 209 G N 0.166 108.959 108.800 -0.011 0.000 2.605 209 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.222 209 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.222 209 G C 1.310 176.198 174.900 -0.019 0.000 1.092 209 G CA 1.581 46.671 45.100 -0.016 0.000 0.730 209 G HN 0.849 nan 8.290 nan 0.000 0.588 210 E N 0.480 120.669 120.200 -0.018 0.000 2.106 210 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 210 E C 2.651 179.249 176.600 -0.003 0.000 0.984 210 E CA 0.942 57.328 56.400 -0.023 0.000 0.806 210 E CB -0.303 29.383 29.700 -0.022 0.000 0.750 210 E HN 0.383 nan 8.360 nan 0.000 0.458 211 S N 0.103 115.808 115.700 0.009 0.000 2.419 211 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 211 S C 2.017 176.657 174.600 0.066 0.000 1.019 211 S CA 0.750 58.977 58.200 0.046 0.000 0.982 211 S CB -0.090 63.132 63.200 0.038 0.000 0.789 211 S HN 0.182 nan 8.310 nan 0.000 0.490 212 L N 0.298 121.529 121.223 0.015 0.000 1.982 212 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 212 L C 2.389 179.246 176.870 -0.021 0.000 1.078 212 L CA 1.074 55.907 54.840 -0.013 0.000 0.749 212 L CB -0.886 41.156 42.059 -0.028 0.000 0.894 212 L HN 0.316 nan 8.230 nan 0.000 0.436 213 L N 0.831 122.036 121.223 -0.031 0.000 2.064 213 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 213 L C 2.290 179.151 176.870 -0.015 0.000 1.077 213 L CA 2.341 57.156 54.840 -0.042 0.000 0.766 213 L CB -1.235 40.784 42.059 -0.067 0.000 0.890 213 L HN 0.273 nan 8.230 nan 0.000 0.435 214 G N -2.212 106.610 108.800 0.036 0.000 2.476 214 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 214 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 214 G C 1.446 176.384 174.900 0.064 0.000 1.164 214 G CA 1.328 46.501 45.100 0.121 0.000 0.768 214 G HN 0.468 nan 8.290 nan 0.000 0.560 215 T N 0.239 114.823 114.554 0.050 0.000 2.746 215 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 215 T C 2.257 176.791 174.700 -0.277 0.000 1.039 215 T CA 1.561 63.533 62.100 -0.213 0.000 1.142 215 T CB -0.236 68.510 68.868 -0.203 0.000 0.866 215 T HN 0.445 nan 8.240 nan 0.000 0.444 216 Q N 0.603 120.302 119.800 -0.168 0.000 2.030 216 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 216 Q C 2.366 178.260 176.000 -0.177 0.000 0.986 216 Q CA 1.368 57.079 55.803 -0.154 0.000 0.843 216 Q CB -0.369 28.312 28.738 -0.095 0.000 0.904 216 Q HN 0.491 nan 8.270 nan 0.000 0.420 217 L N 0.605 121.741 121.223 -0.145 0.000 2.013 217 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 217 L C 2.644 179.318 176.870 -0.325 0.000 1.073 217 L CA 1.044 55.828 54.840 -0.093 0.000 0.753 217 L CB -0.817 41.313 42.059 0.117 0.000 0.890 217 L HN 0.362 nan 8.230 nan 0.000 0.432 218 L N -0.092 120.609 121.223 -0.871 0.000 1.956 218 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 218 L C 2.470 179.076 176.870 -0.440 0.000 1.073 218 L CA 1.975 56.157 54.840 -1.097 0.000 0.762 218 L CB -0.775 40.646 42.059 -1.063 0.000 0.889 218 L HN -0.039 nan 8.230 nan 0.000 0.433 219 V N 0.279 119.972 119.914 -0.369 0.000 2.250 219 V HA -0.368 3.752 4.120 -0.000 0.000 0.250 219 V C 2.333 178.331 176.094 -0.161 0.000 1.060 219 V CA 2.185 64.337 62.300 -0.246 0.000 1.030 219 V CB -1.118 30.572 31.823 -0.222 0.000 0.643 219 V HN 0.492 nan 8.190 nan 0.000 0.445 220 D N -0.239 120.083 120.400 -0.131 0.000 2.265 220 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 220 D C 1.967 178.255 176.300 -0.020 0.000 0.977 220 D CA 1.050 55.011 54.000 -0.065 0.000 0.871 220 D CB -0.214 40.561 40.800 -0.042 0.000 0.925 220 D HN 0.388 nan 8.370 nan 0.000 0.485 221 V N 0.155 120.070 119.914 0.001 0.000 2.407 221 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 221 V C 2.534 178.637 176.094 0.014 0.000 1.041 221 V CA 0.974 63.313 62.300 0.066 0.000 1.040 221 V CB -0.325 31.607 31.823 0.182 0.000 0.671 221 V HN 0.086 nan 8.190 nan 0.000 0.455 222 V N -0.406 119.482 119.914 -0.042 0.000 2.453 222 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 222 V C 2.441 178.499 176.094 -0.059 0.000 1.048 222 V CA 2.164 64.422 62.300 -0.069 0.000 1.049 222 V CB -1.585 30.174 31.823 -0.108 0.000 0.672 222 V HN 0.571 nan 8.190 nan 0.000 0.457 223 T N 0.323 114.837 114.554 -0.066 0.000 2.821 223 T HA 0.150 4.500 4.350 -0.000 0.000 0.267 223 T C 1.611 176.295 174.700 -0.027 0.000 1.046 223 T CA 1.791 63.853 62.100 -0.064 0.000 1.139 223 T CB -0.339 68.483 68.868 -0.076 0.000 0.871 223 T HN 0.976 nan 8.240 nan 0.000 0.454 224 G N 0.035 108.834 108.800 -0.003 0.000 2.159 224 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.170 224 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.170 224 G C 0.806 175.723 174.900 0.029 0.000 1.007 224 G CA 0.171 45.291 45.100 0.033 0.000 0.672 224 G HN 0.308 nan 8.290 nan 0.000 0.507 225 Q N -0.461 119.344 119.800 0.008 0.000 1.969 225 Q HA 0.157 4.497 4.340 -0.000 0.000 0.198 225 Q C 1.842 177.853 176.000 0.019 0.000 0.978 225 Q CA 1.710 57.516 55.803 0.005 0.000 0.830 225 Q CB -0.405 28.325 28.738 -0.013 0.000 0.896 225 Q HN 0.949 nan 8.270 nan 0.000 0.431 226 L N -2.250 118.990 121.223 0.028 0.000 2.448 226 L HA 0.790 5.130 4.340 -0.000 0.000 0.258 226 L C 0.517 177.414 176.870 0.045 0.000 1.104 226 L CA -0.014 54.848 54.840 0.037 0.000 0.800 226 L CB 0.253 42.340 42.059 0.047 0.000 1.241 226 L HN 0.407 nan 8.230 nan 0.000 0.472 227 G N -0.295 108.526 108.800 0.036 0.000 2.746 227 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.685 227 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.685 227 G C -1.019 173.889 174.900 0.012 0.000 1.350 227 G CA -0.097 45.015 45.100 0.020 0.000 0.837 227 G HN 1.082 nan 8.290 nan 0.000 0.564 228 D N -0.534 119.853 120.400 -0.022 0.000 2.466 228 D HA 0.326 4.966 4.640 -0.000 0.000 0.262 228 D C 1.765 178.079 176.300 0.023 0.000 1.177 228 D CA -0.261 53.728 54.000 -0.018 0.000 1.035 228 D CB 0.983 41.728 40.800 -0.092 0.000 1.105 228 D HN 0.528 nan 8.370 nan 0.000 0.551 229 E N 0.100 120.346 120.200 0.076 0.000 2.171 229 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 229 E C 1.688 178.332 176.600 0.074 0.000 0.997 229 E CA 1.146 57.671 56.400 0.209 0.000 0.810 229 E CB -0.068 29.780 29.700 0.246 0.000 0.738 229 E HN 0.609 nan 8.360 nan 0.000 0.467 230 G N 1.452 110.228 108.800 -0.040 0.000 2.484 230 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.215 230 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.215 230 G C 1.362 176.145 174.900 -0.195 0.000 1.219 230 G CA 0.565 45.587 45.100 -0.129 0.000 0.791 230 G HN 0.123 nan 8.290 nan 0.000 0.550 231 E N 0.601 120.700 120.200 -0.168 0.000 2.035 231 E HA -0.225 4.125 4.350 -0.000 0.000 0.204 231 E C 2.701 179.250 176.600 -0.085 0.000 1.025 231 E CA 1.581 57.895 56.400 -0.142 0.000 0.835 231 E CB -0.489 29.188 29.700 -0.038 0.000 0.764 231 E HN 0.594 nan 8.360 nan 0.000 0.457 232 Q N -0.037 119.743 119.800 -0.032 0.000 2.029 232 Q HA -0.214 4.126 4.340 -0.000 0.000 0.209 232 Q C 2.534 178.374 176.000 -0.266 0.000 0.999 232 Q CA 1.814 57.616 55.803 -0.001 0.000 0.857 232 Q CB -0.602 28.258 28.738 0.203 0.000 0.926 232 Q HN 0.373 nan 8.270 nan 0.000 0.415 233 C N -0.072 118.822 119.300 -0.677 0.000 2.410 233 C HA -0.126 4.334 4.460 -0.000 0.000 0.281 233 C C 2.912 177.673 174.990 -0.381 0.000 1.318 233 C CA 1.269 59.578 59.018 -1.181 0.000 1.776 233 C CB -0.831 26.256 27.740 -1.089 0.000 1.942 233 C HN 0.463 nan 8.230 nan 0.000 0.508 234 S N -0.552 115.006 115.700 -0.236 0.000 2.404 234 S HA 0.156 4.626 4.470 -0.000 0.000 0.223 234 S C 2.154 176.755 174.600 0.001 0.000 1.040 234 S CA 0.940 59.067 58.200 -0.121 0.000 0.957 234 S CB -0.299 62.639 63.200 -0.436 0.000 0.826 234 S HN 0.773 nan 8.310 nan 0.000 0.491 235 A N 1.679 124.533 122.820 0.056 0.000 1.908 235 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 235 A C 2.313 179.886 177.584 -0.018 0.000 1.181 235 A CA 1.898 53.969 52.037 0.056 0.000 0.627 235 A CB -1.192 17.846 19.000 0.063 0.000 0.818 235 A HN 0.591 nan 8.150 nan 0.000 0.445 236 A N -1.020 121.762 122.820 -0.063 0.000 1.986 236 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 236 A C 1.813 179.331 177.584 -0.110 0.000 1.171 236 A CA 1.969 53.946 52.037 -0.100 0.000 0.640 236 A CB -0.904 17.980 19.000 -0.194 0.000 0.811 236 A HN 0.714 nan 8.150 nan 0.000 0.451 237 H N -1.442 117.600 119.070 -0.047 0.000 2.556 237 H HA 0.201 4.757 4.556 -0.000 0.000 0.268 237 H C 0.082 175.495 175.328 0.141 0.000 0.996 237 H CA 0.240 56.323 56.048 0.059 0.000 1.157 237 H CB -0.061 29.776 29.762 0.124 0.000 1.355 237 H HN 0.213 nan 8.280 nan 0.000 0.597 238 V N 0.729 120.725 119.914 0.136 0.000 2.479 238 V HA -0.077 4.043 4.120 -0.000 0.000 0.281 238 V C 1.326 177.468 176.094 0.079 0.000 1.031 238 V CA 0.575 62.953 62.300 0.130 0.000 1.038 238 V CB 1.396 33.221 31.823 0.003 0.000 0.981 238 V HN 0.375 nan 8.190 nan 0.000 0.478 239 S N 5.403 121.160 115.700 0.096 0.000 2.406 239 S HA 0.212 4.682 4.470 -0.000 0.000 0.224 239 S C 0.817 175.401 174.600 -0.026 0.000 1.030 239 S CA 0.601 58.822 58.200 0.034 0.000 0.958 239 S CB 0.120 63.349 63.200 0.048 0.000 0.811 239 S HN 0.782 nan 8.310 nan 0.000 0.489 240 R N -0.830 119.643 120.500 -0.044 0.000 2.734 240 R HA 0.595 4.935 4.340 -0.000 0.000 0.271 240 R C -1.984 174.262 176.300 -0.090 0.000 1.021 240 R CA -0.735 55.311 56.100 -0.091 0.000 0.893 240 R CB 2.015 32.246 30.300 -0.115 0.000 1.244 240 R HN 0.039 nan 8.270 nan 0.000 0.464 241 V N 2.735 122.585 119.914 -0.106 0.000 2.525 241 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 241 V C -0.535 175.497 176.094 -0.103 0.000 1.034 241 V CA -0.587 61.647 62.300 -0.110 0.000 0.863 241 V CB 1.816 33.560 31.823 -0.132 0.000 0.999 241 V HN 0.519 nan 8.190 nan 0.000 0.423 242 I N 5.834 126.346 120.570 -0.097 0.000 2.339 242 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 242 I C -0.558 175.479 176.117 -0.134 0.000 0.994 242 I CA -0.482 60.773 61.300 -0.074 0.000 1.191 242 I CB 1.466 39.444 38.000 -0.037 0.000 1.343 242 I HN 0.279 nan 8.210 nan 0.000 0.458 243 L N 6.188 127.336 121.223 -0.124 0.000 2.265 243 L HA 0.535 4.875 4.340 -0.000 0.000 0.289 243 L C 0.335 177.148 176.870 -0.095 0.000 1.033 243 L CA -0.512 54.245 54.840 -0.138 0.000 0.814 243 L CB 1.482 43.444 42.059 -0.163 0.000 1.203 243 L HN 0.651 nan 8.230 nan 0.000 0.423 244 A N 3.413 126.177 122.820 -0.093 0.000 2.582 244 A HA 0.631 4.951 4.320 -0.000 0.000 0.336 244 A C 0.829 178.405 177.584 -0.012 0.000 1.445 244 A CA 0.175 52.199 52.037 -0.021 0.000 0.997 244 A CB 0.030 19.026 19.000 -0.006 0.000 1.148 244 A HN 0.984 nan 8.150 nan 0.000 0.514 245 G N 2.130 110.924 108.800 -0.010 0.000 2.960 245 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.267 245 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.267 245 G C 0.176 175.065 174.900 -0.018 0.000 1.492 245 G CA -0.157 44.941 45.100 -0.004 0.000 0.953 245 G HN 1.561 nan 8.290 nan 0.000 0.555 246 N N -1.431 117.264 118.700 -0.008 0.000 2.708 246 N HA -0.163 4.577 4.740 -0.000 0.000 0.255 246 N C 1.252 176.735 175.510 -0.045 0.000 1.046 246 N CA 1.099 54.133 53.050 -0.027 0.000 0.715 246 N CB -0.790 37.676 38.487 -0.034 0.000 0.895 246 N HN 0.623 nan 8.380 nan 0.000 0.545 247 L N -0.964 120.237 121.223 -0.037 0.000 2.354 247 L HA 0.197 4.537 4.340 -0.000 0.000 0.212 247 L C 0.902 177.738 176.870 -0.057 0.000 1.091 247 L CA 0.892 55.697 54.840 -0.058 0.000 0.828 247 L CB 0.130 42.154 42.059 -0.059 0.000 0.973 247 L HN 0.166 nan 8.230 nan 0.000 0.461 248 L N -1.299 119.891 121.223 -0.055 0.000 2.354 248 L HA 0.527 4.867 4.340 -0.000 0.000 0.269 248 L C -0.326 176.368 176.870 -0.293 0.000 1.005 248 L CA -0.256 54.519 54.840 -0.108 0.000 0.819 248 L CB 2.053 44.105 42.059 -0.012 0.000 1.311 248 L HN -0.203 nan 8.230 nan 0.000 0.423 249 S N -0.399 115.053 115.700 -0.414 0.000 2.564 249 S HA 0.666 5.136 4.470 -0.000 0.000 0.274 249 S C -1.200 173.017 174.600 -0.639 0.000 1.124 249 S CA -0.615 57.243 58.200 -0.570 0.000 0.869 249 S CB 1.109 64.156 63.200 -0.256 0.000 1.105 249 S HN 0.665 nan 8.310 nan 0.000 0.472 265 T N -0.391 114.170 114.554 0.012 0.000 2.693 265 T HA -0.390 3.960 4.350 -0.000 0.000 0.263 265 T C 1.585 176.291 174.700 0.010 0.000 1.046 265 T CA 2.348 64.454 62.100 0.011 0.000 1.160 265 T CB -0.755 68.118 68.868 0.008 0.000 0.853 265 T HN 0.448 nan 8.240 nan 0.000 0.462 266 K N 1.927 122.332 120.400 0.008 0.000 1.988 266 K HA -0.143 4.177 4.320 -0.000 0.000 0.221 266 K C 2.270 178.876 176.600 0.009 0.000 1.053 266 K CA 2.168 58.459 56.287 0.007 0.000 0.959 266 K CB -0.612 31.892 32.500 0.006 0.000 0.728 266 K HN 0.546 nan 8.250 nan 0.000 0.447 267 K N -0.552 119.854 120.400 0.011 0.000 2.116 267 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 267 K C 2.154 178.764 176.600 0.017 0.000 1.052 267 K CA 1.475 57.770 56.287 0.012 0.000 0.952 267 K CB -0.171 32.336 32.500 0.011 0.000 0.729 267 K HN 0.275 nan 8.250 nan 0.000 0.446 268 T N 1.572 116.137 114.554 0.019 0.000 2.665 268 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 268 T C 1.803 176.520 174.700 0.029 0.000 1.035 268 T CA 1.410 63.526 62.100 0.026 0.000 1.151 268 T CB -0.177 68.707 68.868 0.026 0.000 0.862 268 T HN 0.307 nan 8.240 nan 0.000 0.438 269 Q N 0.727 120.539 119.800 0.020 0.000 1.948 269 Q HA -0.200 4.140 4.340 -0.000 0.000 0.205 269 Q C 2.688 178.700 176.000 0.020 0.000 0.992 269 Q CA 1.867 57.680 55.803 0.018 0.000 0.849 269 Q CB -0.489 28.255 28.738 0.010 0.000 0.918 269 Q HN 0.504 nan 8.270 nan 0.000 0.421 270 A N 0.996 123.826 122.820 0.015 0.000 1.909 270 A HA -0.337 3.983 4.320 -0.000 0.000 0.221 270 A C 2.303 179.899 177.584 0.020 0.000 1.223 270 A CA 2.916 54.962 52.037 0.014 0.000 0.658 270 A CB -1.431 17.576 19.000 0.011 0.000 0.831 270 A HN 0.662 nan 8.150 nan 0.000 0.462 271 A N -1.292 121.542 122.820 0.024 0.000 1.849 271 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 271 A C 2.504 180.112 177.584 0.041 0.000 1.202 271 A CA 2.676 54.731 52.037 0.029 0.000 0.629 271 A CB -1.387 17.632 19.000 0.031 0.000 0.834 271 A HN 0.730 nan 8.150 nan 0.000 0.447 272 S N -0.923 114.810 115.700 0.056 0.000 2.392 272 S HA -0.169 4.301 4.470 -0.000 0.000 0.232 272 S C 1.883 176.520 174.600 0.061 0.000 1.041 272 S CA 1.822 60.071 58.200 0.081 0.000 1.026 272 S CB -0.611 62.642 63.200 0.088 0.000 0.845 272 S HN 0.350 nan 8.310 nan 0.000 0.465 273 V N 1.221 121.158 119.914 0.038 0.000 2.307 273 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 273 V C 2.495 178.607 176.094 0.029 0.000 1.045 273 V CA 2.111 64.427 62.300 0.027 0.000 1.024 273 V CB -0.969 30.862 31.823 0.014 0.000 0.651 273 V HN 0.494 nan 8.190 nan 0.000 0.449 274 E N 1.183 121.398 120.200 0.026 0.000 2.033 274 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 274 E C 2.115 178.731 176.600 0.027 0.000 1.011 274 E CA 1.967 58.380 56.400 0.022 0.000 0.815 274 E CB -0.709 29.001 29.700 0.016 0.000 0.755 274 E HN 0.461 nan 8.360 nan 0.000 0.451 275 A N 0.363 123.202 122.820 0.031 0.000 1.863 275 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 275 A C 2.565 180.180 177.584 0.051 0.000 1.233 275 A CA 2.784 54.840 52.037 0.031 0.000 0.655 275 A CB -1.408 17.614 19.000 0.036 0.000 0.839 275 A HN 0.229 nan 8.150 nan 0.000 0.454 276 V N 1.028 120.988 119.914 0.077 0.000 2.277 276 V HA -0.399 3.721 4.120 -0.000 0.000 0.253 276 V C 2.597 178.764 176.094 0.123 0.000 1.067 276 V CA 2.792 65.164 62.300 0.121 0.000 1.047 276 V CB -0.937 30.938 31.823 0.087 0.000 0.649 276 V HN 0.753 nan 8.190 nan 0.000 0.447 277 K N -0.362 120.081 120.400 0.073 0.000 2.001 277 K HA -0.260 4.060 4.320 -0.000 0.000 0.214 277 K C 2.235 178.866 176.600 0.053 0.000 1.050 277 K CA 2.460 58.784 56.287 0.062 0.000 0.934 277 K CB -0.289 32.231 32.500 0.034 0.000 0.718 277 K HN 0.418 nan 8.250 nan 0.000 0.443 278 M N 0.640 120.256 119.600 0.026 0.000 2.082 278 M HA -0.227 4.253 4.480 -0.000 0.000 0.258 278 M C 2.347 178.635 176.300 -0.020 0.000 1.071 278 M CA 1.458 56.755 55.300 -0.005 0.000 1.103 278 M CB -0.582 32.007 32.600 -0.019 0.000 1.307 278 M HN 0.256 nan 8.290 nan 0.000 0.409 279 L N 0.918 122.138 121.223 -0.006 0.000 2.137 279 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 279 L C 1.760 178.578 176.870 -0.087 0.000 1.085 279 L CA 2.140 56.946 54.840 -0.056 0.000 0.760 279 L CB -0.991 41.070 42.059 0.004 0.000 0.893 279 L HN 0.274 nan 8.230 nan 0.000 0.434 280 D N -0.568 119.862 120.400 0.051 0.000 2.084 280 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 280 D C 1.980 178.274 176.300 -0.011 0.000 0.985 280 D CA 1.549 55.600 54.000 0.086 0.000 0.826 280 D CB -0.011 40.908 40.800 0.198 0.000 0.978 280 D HN 0.584 nan 8.370 nan 0.000 0.456 281 E N 0.070 120.264 120.200 -0.009 0.000 2.085 281 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 281 E C 2.462 179.014 176.600 -0.079 0.000 0.994 281 E CA 0.730 57.111 56.400 -0.031 0.000 0.801 281 E CB -0.049 29.636 29.700 -0.025 0.000 0.743 281 E HN 0.411 nan 8.360 nan 0.000 0.453 282 I N 1.117 121.621 120.570 -0.110 0.000 2.113 282 I HA -0.293 3.877 4.170 -0.000 0.000 0.238 282 I C 2.539 178.544 176.117 -0.186 0.000 1.070 282 I CA 1.098 62.304 61.300 -0.157 0.000 1.332 282 I CB -0.325 37.564 38.000 -0.186 0.000 1.044 282 I HN 0.122 nan 8.210 nan 0.000 0.402 283 L N 0.126 121.217 121.223 -0.221 0.000 2.081 283 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 283 L C 2.599 179.357 176.870 -0.187 0.000 1.080 283 L CA 1.028 55.715 54.840 -0.254 0.000 0.754 283 L CB -0.563 41.263 42.059 -0.388 0.000 0.893 283 L HN 0.335 nan 8.230 nan 0.000 0.433 284 L N -0.084 121.064 121.223 -0.125 0.000 1.970 284 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 284 L C 2.616 179.377 176.870 -0.182 0.000 1.071 284 L CA 1.820 56.608 54.840 -0.087 0.000 0.751 284 L CB -0.812 41.240 42.059 -0.011 0.000 0.889 284 L HN 0.279 nan 8.230 nan 0.000 0.432 285 Q N -0.439 119.269 119.800 -0.154 0.000 2.062 285 Q HA -0.266 4.074 4.340 -0.000 0.000 0.209 285 Q C 2.330 178.202 176.000 -0.214 0.000 0.996 285 Q CA 2.240 57.943 55.803 -0.168 0.000 0.859 285 Q CB -0.630 28.026 28.738 -0.137 0.000 0.920 285 Q HN 0.548 nan 8.270 nan 0.000 0.415 286 L N 0.668 121.764 121.223 -0.212 0.000 1.989 286 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 286 L C 2.587 179.304 176.870 -0.254 0.000 1.071 286 L CA 1.384 56.094 54.840 -0.217 0.000 0.749 286 L CB -0.540 41.391 42.059 -0.214 0.000 0.890 286 L HN 0.164 nan 8.230 nan 0.000 0.431 287 S N -0.022 115.503 115.700 -0.292 0.000 2.400 287 S HA -0.184 4.286 4.470 -0.000 0.000 0.232 287 S C 2.035 176.262 174.600 -0.622 0.000 1.025 287 S CA 1.164 59.150 58.200 -0.356 0.000 0.993 287 S CB -0.399 62.637 63.200 -0.273 0.000 0.808 287 S HN 0.509 nan 8.310 nan 0.000 0.478 288 A N 0.204 122.569 122.820 -0.759 0.000 2.168 288 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 288 A C 2.115 179.477 177.584 -0.369 0.000 1.152 288 A CA 1.389 52.928 52.037 -0.830 0.000 0.716 288 A CB -0.297 18.362 19.000 -0.568 0.000 0.794 288 A HN 0.432 nan 8.150 nan 0.000 0.465 289 S N -2.505 113.030 115.700 -0.276 0.000 2.731 289 S HA 0.402 4.872 4.470 -0.000 0.000 0.244 289 S C 0.243 174.763 174.600 -0.133 0.000 1.084 289 S CA 0.700 58.802 58.200 -0.163 0.000 0.877 289 S CB 0.247 63.366 63.200 -0.135 0.000 0.798 289 S HN 0.458 nan 8.310 nan 0.000 0.496 290 V N 1.751 121.573 119.914 -0.154 0.000 3.178 290 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 290 V C -2.945 173.065 176.094 -0.140 0.000 1.262 290 V CA -2.211 60.015 62.300 -0.124 0.000 1.030 290 V CB 2.092 33.850 31.823 -0.108 0.000 1.074 290 V HN 0.108 nan 8.190 nan 0.000 0.438 291 P HA 0.237 nan 4.420 nan 0.000 0.264 291 P C -1.431 175.773 177.300 -0.159 0.000 1.193 291 P CA 0.339 63.346 63.100 -0.155 0.000 0.763 291 P CB 0.520 32.108 31.700 -0.185 0.000 0.810 292 V N 4.170 123.987 119.914 -0.162 0.000 2.638 292 V HA 0.337 4.457 4.120 -0.000 0.000 0.306 292 V C -0.587 175.413 176.094 -0.156 0.000 1.052 292 V CA -0.518 61.687 62.300 -0.159 0.000 0.885 292 V CB 2.339 34.056 31.823 -0.177 0.000 0.999 292 V HN 0.377 nan 8.190 nan 0.000 0.424 293 D N 3.034 123.350 120.400 -0.140 0.000 2.344 293 D HA 0.533 5.173 4.640 -0.000 0.000 0.239 293 D C -0.520 175.676 176.300 -0.174 0.000 1.064 293 D CA -0.122 53.781 54.000 -0.162 0.000 0.829 293 D CB 2.224 42.953 40.800 -0.118 0.000 1.129 293 D HN 0.256 nan 8.370 nan 0.000 0.506 294 V N 2.777 122.581 119.914 -0.183 0.000 2.472 294 V HA 0.472 4.592 4.120 -0.000 0.000 0.290 294 V C 0.321 176.337 176.094 -0.129 0.000 1.037 294 V CA -0.601 61.607 62.300 -0.154 0.000 0.908 294 V CB 1.434 33.159 31.823 -0.163 0.000 0.985 294 V HN 0.420 nan 8.190 nan 0.000 0.454 295 M N 7.115 126.664 119.600 -0.085 0.000 2.243 295 M HA 0.441 4.921 4.480 -0.000 0.000 0.324 295 M C -2.608 173.689 176.300 -0.005 0.000 1.031 295 M CA -1.789 53.483 55.300 -0.046 0.000 0.949 295 M CB 2.649 35.251 32.600 0.004 0.000 1.615 295 M HN 0.397 nan 8.290 nan 0.000 0.430 296 P HA 0.178 nan 4.420 nan 0.000 0.270 296 P C -0.553 176.765 177.300 0.030 0.000 1.223 296 P CA 0.089 63.212 63.100 0.038 0.000 0.785 296 P CB 1.184 32.909 31.700 0.042 0.000 0.923 297 G N 0.593 109.413 108.800 0.035 0.000 3.264 297 G HA2 0.192 4.152 3.960 -0.000 0.000 0.168 297 G HA3 0.192 4.152 3.960 -0.000 0.000 0.168 297 G C 0.717 175.637 174.900 0.033 0.000 1.145 297 G CA -0.074 45.045 45.100 0.031 0.000 0.855 297 G HN 0.411 nan 8.290 nan 0.000 0.629 298 E N -0.531 119.707 120.200 0.063 0.000 2.012 298 E HA -0.078 4.272 4.350 -0.000 0.000 0.211 298 E C 0.107 176.833 176.600 0.211 0.000 1.029 298 E CA 1.444 57.930 56.400 0.143 0.000 0.867 298 E CB -0.254 29.535 29.700 0.148 0.000 0.790 298 E HN 0.124 nan 8.360 nan 0.000 0.482 299 F N 1.238 121.126 119.950 -0.105 0.000 2.389 299 F HA 0.317 4.844 4.527 -0.000 0.000 0.327 299 F C -0.739 175.111 175.800 0.083 0.000 1.204 299 F CA -0.808 57.135 58.000 -0.095 0.000 1.209 299 F CB 0.511 39.544 39.000 0.056 0.000 1.460 299 F HN -0.129 nan 8.300 nan 0.000 0.537 300 D N 1.519 121.981 120.400 0.103 0.000 2.269 300 D HA 0.321 4.961 4.640 -0.000 0.000 0.244 300 D C -2.365 173.977 176.300 0.070 0.000 0.992 300 D CA -1.924 52.151 54.000 0.126 0.000 0.894 300 D CB 1.662 42.523 40.800 0.102 0.000 1.248 300 D HN 0.003 nan 8.370 nan 0.000 0.468 301 P HA 0.034 nan 4.420 nan 0.000 0.229 301 P C -0.462 176.877 177.300 0.064 0.000 1.485 301 P CA 0.776 63.911 63.100 0.060 0.000 1.217 301 P CB 0.020 31.740 31.700 0.034 0.000 1.852 302 T N 0.331 114.930 114.554 0.075 0.000 2.654 302 T HA 0.185 4.535 4.350 -0.000 0.000 0.303 302 T C -1.361 173.418 174.700 0.131 0.000 1.656 302 T CA -0.970 61.178 62.100 0.081 0.000 0.971 302 T CB 0.352 69.260 68.868 0.066 0.000 1.811 302 T HN 0.158 nan 8.240 nan 0.000 0.483 303 N N 1.619 120.391 118.700 0.119 0.000 2.479 303 N HA 0.079 4.819 4.740 -0.000 0.000 0.257 303 N C 0.207 175.875 175.510 0.262 0.000 1.232 303 N CA -0.054 53.093 53.050 0.162 0.000 0.920 303 N CB 0.439 38.983 38.487 0.096 0.000 1.105 303 N HN 0.557 nan 8.380 nan 0.000 0.444 304 Y N -0.053 120.210 120.300 -0.062 0.000 2.365 304 Y HA 0.014 4.564 4.550 -0.000 0.000 0.293 304 Y C 2.023 177.933 175.900 0.017 0.000 1.119 304 Y CA 0.076 58.140 58.100 -0.060 0.000 1.203 304 Y CB -0.877 37.517 38.460 -0.110 0.000 1.026 304 Y HN 0.569 nan 8.280 nan 0.000 0.549 305 T N 0.220 114.891 114.554 0.196 0.000 2.649 305 T HA -0.066 4.284 4.350 -0.000 0.000 0.337 305 T C 1.487 176.286 174.700 0.165 0.000 1.070 305 T CA -0.188 62.000 62.100 0.147 0.000 1.052 305 T CB 0.282 69.207 68.868 0.093 0.000 0.994 305 T HN 0.093 nan 8.240 nan 0.000 0.544 306 L N 2.600 123.937 121.223 0.190 0.000 1.973 306 L HA 0.235 4.575 4.340 -0.000 0.000 0.208 306 L C -1.264 175.793 176.870 0.312 0.000 1.073 306 L CA 1.503 56.510 54.840 0.278 0.000 0.746 306 L CB -1.879 40.454 42.059 0.456 0.000 0.891 306 L HN 0.562 nan 8.230 nan 0.000 0.433 307 P HA 0.033 nan 4.420 nan 0.000 0.252 307 P C -0.843 176.578 177.300 0.201 0.000 1.694 307 P CA 0.129 63.434 63.100 0.342 0.000 1.163 307 P CB -0.302 31.606 31.700 0.347 0.000 1.934 308 Q N 2.030 121.925 119.800 0.159 0.000 2.263 308 Q HA 0.004 4.344 4.340 -0.000 0.000 0.289 308 Q C 0.460 176.515 176.000 0.091 0.000 1.061 308 Q CA 0.114 55.982 55.803 0.108 0.000 0.927 308 Q CB 0.384 29.170 28.738 0.080 0.000 1.154 308 Q HN 0.362 nan 8.270 nan 0.000 0.378 309 Q N 2.844 122.690 119.800 0.076 0.000 2.306 309 Q HA 0.301 4.641 4.340 -0.000 0.000 0.241 309 Q C -2.139 173.885 176.000 0.039 0.000 0.948 309 Q CA -2.225 53.613 55.803 0.058 0.000 0.886 309 Q CB -0.019 28.747 28.738 0.046 0.000 1.227 309 Q HN 0.401 nan 8.270 nan 0.000 0.457 310 P HA -0.139 nan 4.420 nan 0.000 0.272 310 P C -0.185 177.132 177.300 0.028 0.000 1.210 310 P CA 0.434 63.541 63.100 0.012 0.000 0.789 310 P CB 0.438 32.134 31.700 -0.007 0.000 0.849 311 L N 1.022 122.282 121.223 0.061 0.000 2.456 311 L HA 0.209 4.549 4.340 -0.000 0.000 0.257 311 L C 1.113 178.014 176.870 0.052 0.000 1.162 311 L CA -0.527 54.364 54.840 0.085 0.000 0.808 311 L CB 0.246 42.414 42.059 0.181 0.000 1.136 311 L HN 0.471 nan 8.230 nan 0.000 0.466 312 H N 2.244 121.274 119.070 -0.066 0.000 2.620 312 H HA 0.156 4.712 4.556 -0.000 0.000 0.313 312 H C -1.923 173.318 175.328 -0.146 0.000 1.075 312 H CA -2.112 53.884 56.048 -0.087 0.000 1.397 312 H CB 1.682 31.389 29.762 -0.092 0.000 1.446 312 H HN 0.250 nan 8.280 nan 0.000 0.493 313 P HA -0.190 nan 4.420 nan 0.000 0.220 313 P C 1.589 178.943 177.300 0.090 0.000 1.144 313 P CA 1.303 64.496 63.100 0.154 0.000 0.800 313 P CB -0.142 31.633 31.700 0.125 0.000 0.772 314 C N -2.940 116.454 119.300 0.156 0.000 2.443 314 C HA 0.015 4.475 4.460 -0.000 0.000 0.290 314 C C 2.179 177.026 174.990 -0.238 0.000 1.476 314 C CA 0.300 59.219 59.018 -0.165 0.000 1.772 314 C CB -2.023 25.396 27.740 -0.535 0.000 1.714 314 C HN 0.141 nan 8.230 nan 0.000 0.562 315 M N -0.728 118.640 119.600 -0.388 0.000 2.447 315 M HA 0.271 4.751 4.480 -0.000 0.000 0.266 315 M C -0.083 175.879 176.300 -0.564 0.000 1.120 315 M CA 0.963 55.888 55.300 -0.626 0.000 1.166 315 M CB -0.022 31.893 32.600 -1.141 0.000 1.349 315 M HN 0.266 nan 8.290 nan 0.000 0.463 316 F N -0.076 119.888 119.950 0.024 0.000 2.366 316 F HA 0.361 4.888 4.527 -0.000 0.000 0.328 316 F C -2.032 173.780 175.800 0.020 0.000 1.180 316 F CA -3.012 54.997 58.000 0.016 0.000 1.232 316 F CB -0.818 38.189 39.000 0.011 0.000 1.513 316 F HN -0.141 nan 8.300 nan 0.000 0.540 317 P HA -0.196 nan 4.420 nan 0.000 0.210 317 P C 2.082 179.439 177.300 0.094 0.000 1.185 317 P CA 1.536 64.680 63.100 0.074 0.000 0.924 317 P CB 0.361 32.084 31.700 0.038 0.000 0.786 318 L N -1.075 120.207 121.223 0.098 0.000 1.991 318 L HA -0.313 4.027 4.340 -0.000 0.000 0.221 318 L C 2.501 179.452 176.870 0.136 0.000 1.079 318 L CA 2.226 57.124 54.840 0.097 0.000 0.778 318 L CB -1.457 40.653 42.059 0.086 0.000 0.893 318 L HN -0.004 nan 8.230 nan 0.000 0.437 319 A N 0.186 123.096 122.820 0.149 0.000 1.841 319 A HA -0.220 4.100 4.320 -0.000 0.000 0.214 319 A C 2.354 180.046 177.584 0.180 0.000 1.195 319 A CA 2.373 54.501 52.037 0.151 0.000 0.611 319 A CB -1.280 17.748 19.000 0.048 0.000 0.835 319 A HN 0.557 nan 8.150 nan 0.000 0.443 320 T N -1.336 113.314 114.554 0.160 0.000 2.882 320 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 320 T C 1.615 176.357 174.700 0.069 0.000 1.104 320 T CA 1.698 63.872 62.100 0.122 0.000 1.118 320 T CB -0.698 68.242 68.868 0.120 0.000 0.831 320 T HN 0.719 nan 8.240 nan 0.000 0.529 321 A N -0.117 122.729 122.820 0.043 0.000 2.121 321 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 321 A C 0.571 178.024 177.584 -0.218 0.000 1.154 321 A CA 0.341 52.319 52.037 -0.097 0.000 0.679 321 A CB -0.608 18.295 19.000 -0.161 0.000 0.795 321 A HN 0.646 nan 8.150 nan 0.000 0.458 322 Y N 0.038 120.332 120.300 -0.009 0.000 2.323 322 Y HA 0.266 4.816 4.550 -0.000 0.000 0.331 322 Y C 1.697 177.581 175.900 -0.026 0.000 1.092 322 Y CA -0.008 58.079 58.100 -0.022 0.000 1.150 322 Y CB 1.401 39.840 38.460 -0.035 0.000 1.200 322 Y HN 0.224 nan 8.280 nan 0.000 0.472 323 S N -1.295 114.475 115.700 0.116 0.000 2.555 323 S HA -0.140 4.330 4.470 -0.000 0.000 0.230 323 S C 1.529 176.154 174.600 0.042 0.000 0.978 323 S CA 1.030 59.264 58.200 0.056 0.000 0.934 323 S CB -0.675 62.544 63.200 0.032 0.000 0.766 323 S HN 0.849 nan 8.310 nan 0.000 0.533 324 T N -0.739 113.856 114.554 0.069 0.000 3.067 324 T HA 0.271 4.621 4.350 -0.000 0.000 0.257 324 T C 0.505 175.173 174.700 -0.053 0.000 1.105 324 T CA -0.340 61.750 62.100 -0.018 0.000 1.104 324 T CB -0.475 68.367 68.868 -0.043 0.000 0.925 324 T HN 0.311 nan 8.240 nan 0.000 0.498 325 L N 1.889 123.108 121.223 -0.007 0.000 2.436 325 L HA 0.505 4.845 4.340 -0.000 0.000 0.265 325 L C -0.317 176.530 176.870 -0.039 0.000 1.168 325 L CA -0.005 54.811 54.840 -0.040 0.000 0.815 325 L CB 0.872 42.933 42.059 0.002 0.000 1.109 325 L HN 0.430 nan 8.230 nan 0.000 0.462 326 Q N 4.437 124.198 119.800 -0.066 0.000 2.331 326 Q HA 0.356 4.696 4.340 -0.000 0.000 0.249 326 Q C -2.144 173.810 176.000 -0.077 0.000 0.913 326 Q CA -0.514 55.254 55.803 -0.058 0.000 0.874 326 Q CB 1.100 29.790 28.738 -0.080 0.000 1.384 326 Q HN 0.742 nan 8.270 nan 0.000 0.427 327 L N 4.983 126.187 121.223 -0.032 0.000 2.268 327 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 327 L C 0.530 177.349 176.870 -0.084 0.000 1.064 327 L CA -0.771 54.051 54.840 -0.030 0.000 0.824 327 L CB 0.409 42.503 42.059 0.058 0.000 1.202 327 L HN 0.465 nan 8.230 nan 0.000 0.433 328 V N -0.014 119.786 119.914 -0.191 0.000 3.234 328 V HA 0.618 4.738 4.120 -0.000 0.000 0.317 328 V C 0.785 176.784 176.094 -0.159 0.000 1.081 328 V CA -0.581 61.567 62.300 -0.253 0.000 1.037 328 V CB 1.436 32.850 31.823 -0.682 0.000 1.148 328 V HN 0.793 nan 8.190 nan 0.000 0.453 329 T N -0.215 114.280 114.554 -0.098 0.000 2.640 329 T HA 0.082 4.432 4.350 -0.000 0.000 0.316 329 T C 0.847 175.521 174.700 -0.043 0.000 1.036 329 T CA 0.764 62.855 62.100 -0.014 0.000 1.009 329 T CB 0.205 69.108 68.868 0.059 0.000 1.017 329 T HN 0.945 nan 8.240 nan 0.000 0.530 330 N N 0.988 119.681 118.700 -0.012 0.000 2.191 330 N HA 0.105 4.845 4.740 -0.000 0.000 0.193 330 N C -2.095 173.321 175.510 -0.158 0.000 1.053 330 N CA -0.372 52.658 53.050 -0.033 0.000 0.943 330 N CB -1.406 37.091 38.487 0.017 0.000 1.119 330 N HN 0.379 nan 8.380 nan 0.000 0.487 331 P HA -0.076 nan 4.420 nan 0.000 0.255 331 P C -1.104 175.631 177.300 -0.942 0.000 1.173 331 P CA 0.667 63.369 63.100 -0.663 0.000 0.780 331 P CB -0.595 30.624 31.700 -0.801 0.000 0.758 332 Y N 4.430 124.350 120.300 -0.635 0.000 2.331 332 Y HA 0.397 4.947 4.550 -0.000 0.000 0.338 332 Y C -0.246 175.476 175.900 -0.296 0.000 0.992 332 Y CA -0.806 57.057 58.100 -0.395 0.000 1.121 332 Y CB 1.174 39.576 38.460 -0.098 0.000 1.184 332 Y HN 0.347 nan 8.280 nan 0.000 0.469 333 Q N 4.181 123.810 119.800 -0.285 0.000 2.365 333 Q HA 0.893 5.233 4.340 -0.000 0.000 0.269 333 Q C -1.513 174.296 176.000 -0.318 0.000 1.061 333 Q CA -1.215 54.417 55.803 -0.284 0.000 0.816 333 Q CB 2.408 31.147 28.738 0.002 0.000 1.325 333 Q HN 0.861 nan 8.270 nan 0.000 0.446 334 A N 1.014 123.641 122.820 -0.320 0.000 2.583 334 A HA 0.578 4.897 4.320 -0.000 0.000 0.292 334 A C -1.291 176.177 177.584 -0.194 0.000 1.045 334 A CA -0.644 51.200 52.037 -0.321 0.000 0.672 334 A CB 1.737 20.488 19.000 -0.415 0.000 1.283 334 A HN 0.476 nan 8.150 nan 0.000 0.419 335 T N 2.051 116.460 114.554 -0.242 0.000 2.874 335 T HA 0.506 4.856 4.350 -0.000 0.000 0.321 335 T C -0.272 174.391 174.700 -0.062 0.000 1.075 335 T CA 0.117 62.175 62.100 -0.070 0.000 0.966 335 T CB -0.306 68.541 68.868 -0.035 0.000 1.001 335 T HN 0.423 nan 8.240 nan 0.000 0.476 336 I N 2.668 123.249 120.570 0.018 0.000 2.342 336 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 336 I C 0.237 176.394 176.117 0.066 0.000 1.010 336 I CA -0.520 60.809 61.300 0.047 0.000 1.308 336 I CB 0.751 38.681 38.000 -0.117 0.000 1.400 336 I HN 0.535 nan 8.210 nan 0.000 0.488 337 D N 5.702 126.146 120.400 0.073 0.000 2.713 337 D HA -0.217 4.423 4.640 -0.000 0.000 0.231 337 D C 1.154 177.479 176.300 0.042 0.000 1.173 337 D CA 1.648 55.682 54.000 0.057 0.000 0.628 337 D CB -0.865 39.968 40.800 0.054 0.000 1.033 337 D HN 1.124 nan 8.370 nan 0.000 0.419 338 G N -2.368 106.456 108.800 0.040 0.000 2.159 338 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 338 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 338 G C 0.292 175.194 174.900 0.002 0.000 0.977 338 G CA 0.221 45.333 45.100 0.020 0.000 0.652 338 G HN 0.598 nan 8.290 nan 0.000 0.531 339 V N 1.122 121.077 119.914 0.067 0.000 2.384 339 V HA 0.461 4.581 4.120 -0.000 0.000 0.287 339 V C 0.867 177.165 176.094 0.341 0.000 1.020 339 V CA -0.904 61.455 62.300 0.099 0.000 0.850 339 V CB 1.539 33.478 31.823 0.194 0.000 0.987 339 V HN 0.340 nan 8.190 nan 0.000 0.436 340 R N 3.612 124.421 120.500 0.515 0.000 2.351 340 R HA 0.357 4.697 4.340 -0.000 0.000 0.318 340 R C -1.095 175.375 176.300 0.283 0.000 1.055 340 R CA 0.049 56.359 56.100 0.351 0.000 0.968 340 R CB 0.319 30.740 30.300 0.201 0.000 0.974 340 R HN 0.478 nan 8.270 nan 0.000 0.439 341 F N 3.221 123.170 119.950 -0.001 0.000 2.458 341 F HA 0.488 5.015 4.527 -0.000 0.000 0.330 341 F C -0.201 175.493 175.800 -0.177 0.000 1.082 341 F CA -0.901 57.080 58.000 -0.032 0.000 0.995 341 F CB 1.480 40.478 39.000 -0.004 0.000 1.170 341 F HN 0.230 nan 8.300 nan 0.000 0.478 342 L N 2.010 123.161 121.223 -0.121 0.000 2.588 342 L HA 0.837 5.177 4.340 -0.000 0.000 0.263 342 L C -0.953 175.401 176.870 -0.860 0.000 0.935 342 L CA -0.075 54.566 54.840 -0.331 0.000 0.891 342 L CB 1.764 43.789 42.059 -0.057 0.000 1.318 342 L HN 0.649 nan 8.230 nan 0.000 0.409 343 G N 1.215 109.269 108.800 -1.243 0.000 2.576 343 G HA2 0.638 4.598 3.960 -0.000 0.000 0.290 343 G HA3 0.638 4.598 3.960 -0.000 0.000 0.290 343 G C -1.327 173.070 174.900 -0.838 0.000 1.442 343 G CA 0.104 44.050 45.100 -1.924 0.000 0.792 343 G HN 0.869 nan 8.290 nan 0.000 0.491 344 T N -2.656 111.645 114.554 -0.422 0.000 2.907 344 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 344 T C 1.072 175.823 174.700 0.086 0.000 1.066 344 T CA 0.396 62.416 62.100 -0.134 0.000 1.012 344 T CB 1.564 70.335 68.868 -0.162 0.000 1.184 344 T HN 1.219 nan 8.240 nan 0.000 0.522 345 S N -0.377 115.362 115.700 0.066 0.000 2.803 345 S HA 0.483 4.953 4.470 -0.000 0.000 0.228 345 S C 1.629 176.251 174.600 0.036 0.000 0.953 345 S CA 0.107 58.352 58.200 0.074 0.000 0.983 345 S CB -0.831 62.398 63.200 0.048 0.000 0.784 345 S HN 1.853 nan 8.310 nan 0.000 0.498 346 G N 1.368 110.182 108.800 0.024 0.000 2.784 346 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.204 346 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.204 346 G C 0.787 175.701 174.900 0.023 0.000 1.300 346 G CA 0.099 45.205 45.100 0.008 0.000 0.863 346 G HN 0.410 nan 8.290 nan 0.000 0.541 347 Q N 1.515 121.335 119.800 0.032 0.000 2.105 347 Q HA -0.315 4.025 4.340 -0.000 0.000 0.217 347 Q C 2.443 178.488 176.000 0.075 0.000 1.029 347 Q CA 3.307 59.143 55.803 0.055 0.000 0.899 347 Q CB -0.605 28.177 28.738 0.073 0.000 1.000 347 Q HN 0.844 nan 8.270 nan 0.000 0.414 348 N N 0.270 119.020 118.700 0.083 0.000 2.049 348 N HA -0.197 4.543 4.740 -0.000 0.000 0.198 348 N C 1.658 177.252 175.510 0.140 0.000 1.030 348 N CA 2.250 55.374 53.050 0.123 0.000 0.870 348 N CB -1.032 37.522 38.487 0.110 0.000 1.045 348 N HN 0.228 nan 8.380 nan 0.000 0.434 349 V N 0.959 120.952 119.914 0.133 0.000 2.358 349 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 349 V C 2.522 178.722 176.094 0.176 0.000 1.047 349 V CA 1.886 64.291 62.300 0.175 0.000 1.035 349 V CB -0.827 31.110 31.823 0.189 0.000 0.658 349 V HN 0.390 nan 8.190 nan 0.000 0.452 350 S N -0.077 115.693 115.700 0.117 0.000 2.402 350 S HA -0.247 4.223 4.470 -0.000 0.000 0.233 350 S C 1.648 176.299 174.600 0.083 0.000 1.030 350 S CA 1.764 60.009 58.200 0.075 0.000 1.003 350 S CB -0.351 62.859 63.200 0.017 0.000 0.813 350 S HN 0.656 nan 8.310 nan 0.000 0.477 351 D N 1.210 121.640 120.400 0.050 0.000 2.146 351 D HA 0.093 4.733 4.640 -0.000 0.000 0.209 351 D C 1.992 178.244 176.300 -0.080 0.000 0.973 351 D CA 0.665 54.629 54.000 -0.061 0.000 0.860 351 D CB -0.410 40.352 40.800 -0.063 0.000 1.015 351 D HN 0.306 nan 8.370 nan 0.000 0.465 352 I N 0.986 121.562 120.570 0.010 0.000 2.290 352 I HA -0.307 3.863 4.170 -0.000 0.000 0.253 352 I C 2.345 178.431 176.117 -0.052 0.000 1.112 352 I CA 0.929 62.213 61.300 -0.027 0.000 1.377 352 I CB -0.286 37.733 38.000 0.032 0.000 1.060 352 I HN -0.066 nan 8.210 nan 0.000 0.428 353 F N 1.994 121.875 119.950 -0.115 0.000 2.113 353 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 353 F C 2.646 178.370 175.800 -0.127 0.000 1.103 353 F CA 1.540 59.461 58.000 -0.132 0.000 1.248 353 F CB -0.354 38.589 39.000 -0.095 0.000 0.999 353 F HN -0.174 nan 8.300 nan 0.000 0.475 354 R N -1.129 119.487 120.500 0.194 0.000 2.117 354 R HA -0.208 4.132 4.340 -0.000 0.000 0.243 354 R C 1.359 177.795 176.300 0.227 0.000 1.143 354 R CA 1.749 57.891 56.100 0.069 0.000 0.968 354 R CB -0.514 29.732 30.300 -0.090 0.000 0.863 354 R HN 0.344 nan 8.270 nan 0.000 0.444 355 Y N -1.071 119.188 120.300 -0.068 0.000 2.467 355 Y HA 0.352 4.902 4.550 -0.000 0.000 0.250 355 Y C 0.669 176.475 175.900 -0.156 0.000 1.155 355 Y CA -0.763 57.298 58.100 -0.065 0.000 1.249 355 Y CB -0.047 38.422 38.460 0.015 0.000 1.146 355 Y HN -0.091 nan 8.280 nan 0.000 0.524 356 S N -1.214 114.413 115.700 -0.120 0.000 2.766 356 S HA 0.442 4.912 4.470 -0.000 0.000 0.307 356 S C 1.163 175.564 174.600 -0.331 0.000 1.121 356 S CA -0.080 57.968 58.200 -0.253 0.000 0.980 356 S CB 1.846 64.821 63.200 -0.375 0.000 1.159 356 S HN 0.031 nan 8.310 nan 0.000 0.546 357 S N 0.464 115.983 115.700 -0.302 0.000 2.497 357 S HA 0.340 4.810 4.470 -0.000 0.000 0.218 357 S C 0.576 174.980 174.600 -0.327 0.000 1.023 357 S CA -0.204 57.825 58.200 -0.284 0.000 0.913 357 S CB -0.443 62.653 63.200 -0.173 0.000 0.800 357 S HN 0.715 nan 8.310 nan 0.000 0.505 358 M N 2.350 121.751 119.600 -0.331 0.000 2.255 358 M HA 0.008 4.488 4.480 -0.000 0.000 0.356 358 M C 1.036 177.132 176.300 -0.340 0.000 1.338 358 M CA 0.374 55.504 55.300 -0.282 0.000 0.962 358 M CB 0.451 32.884 32.600 -0.279 0.000 1.877 358 M HN 0.246 nan 8.290 nan 0.000 0.463 359 E N 1.541 121.617 120.200 -0.207 0.000 2.110 359 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 359 E C -0.122 176.419 176.600 -0.098 0.000 0.950 359 E CA 0.584 56.903 56.400 -0.135 0.000 0.840 359 E CB -0.067 29.597 29.700 -0.062 0.000 0.809 359 E HN 0.687 nan 8.360 nan 0.000 0.465 360 D N 1.096 121.453 120.400 -0.071 0.000 2.382 360 D HA -0.042 4.598 4.640 -0.000 0.000 0.259 360 D C 1.144 177.422 176.300 -0.037 0.000 1.224 360 D CA 0.253 54.236 54.000 -0.028 0.000 0.894 360 D CB 0.429 41.235 40.800 0.009 0.000 1.127 360 D HN 0.067 nan 8.370 nan 0.000 0.487 361 H N 3.148 122.267 119.070 0.083 0.000 2.352 361 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 361 H C 1.847 177.206 175.328 0.052 0.000 1.097 361 H CA 0.817 56.911 56.048 0.076 0.000 1.311 361 H CB 0.004 29.786 29.762 0.033 0.000 1.377 361 H HN 0.419 nan 8.280 nan 0.000 0.504 362 L N 1.663 122.968 121.223 0.138 0.000 2.129 362 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 362 L C 2.401 179.315 176.870 0.073 0.000 1.087 362 L CA 1.798 56.676 54.840 0.063 0.000 0.757 362 L CB -0.581 41.479 42.059 0.002 0.000 0.896 362 L HN 0.272 nan 8.230 nan 0.000 0.434 363 E N -0.272 119.969 120.200 0.067 0.000 2.016 363 E HA -0.206 4.144 4.350 -0.000 0.000 0.190 363 E C 2.261 178.938 176.600 0.128 0.000 0.985 363 E CA 1.604 58.047 56.400 0.071 0.000 0.802 363 E CB -0.316 29.403 29.700 0.032 0.000 0.762 363 E HN 0.578 nan 8.360 nan 0.000 0.448 364 I N 1.075 121.709 120.570 0.106 0.000 2.236 364 I HA -0.294 3.875 4.170 -0.000 0.000 0.249 364 I C 2.621 178.905 176.117 0.278 0.000 1.102 364 I CA 0.675 62.071 61.300 0.159 0.000 1.365 364 I CB -0.373 37.692 38.000 0.108 0.000 1.051 364 I HN 0.292 nan 8.210 nan 0.000 0.420 365 L N 0.970 122.329 121.223 0.227 0.000 1.994 365 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 365 L C 2.560 179.580 176.870 0.250 0.000 1.071 365 L CA 1.991 56.994 54.840 0.272 0.000 0.745 365 L CB -0.678 41.502 42.059 0.202 0.000 0.892 365 L HN 0.214 nan 8.230 nan 0.000 0.431 366 E N -1.510 118.781 120.200 0.152 0.000 2.118 366 E HA -0.316 4.034 4.350 -0.000 0.000 0.195 366 E C 1.997 178.599 176.600 0.002 0.000 0.992 366 E CA 1.527 57.952 56.400 0.042 0.000 0.804 366 E CB -0.429 29.287 29.700 0.026 0.000 0.741 366 E HN 0.599 nan 8.360 nan 0.000 0.458 367 W N 1.664 122.922 121.300 -0.070 0.000 2.298 367 W HA -0.313 4.347 4.660 -0.000 0.000 0.328 367 W C 2.684 179.115 176.519 -0.147 0.000 1.259 367 W CA 3.436 60.710 57.345 -0.119 0.000 1.251 367 W CB -1.069 28.342 29.460 -0.081 0.000 1.161 367 W HN 0.208 nan 8.180 nan 0.000 0.466 368 T N -0.950 113.613 114.554 0.015 0.000 2.737 368 T HA -0.313 4.037 4.350 -0.000 0.000 0.269 368 T C 1.864 176.339 174.700 -0.375 0.000 1.040 368 T CA 1.758 63.789 62.100 -0.116 0.000 1.142 368 T CB -0.975 68.036 68.868 0.239 0.000 0.861 368 T HN 0.159 nan 8.240 nan 0.000 0.456 369 L N 0.558 121.487 121.223 -0.489 0.000 2.141 369 L HA 0.111 4.451 4.340 -0.000 0.000 0.209 369 L C 2.773 179.205 176.870 -0.730 0.000 1.094 369 L CA 1.400 55.713 54.840 -0.879 0.000 0.763 369 L CB -0.375 41.224 42.059 -0.767 0.000 0.908 369 L HN 0.122 nan 8.230 nan 0.000 0.437 370 R N -1.275 118.882 120.500 -0.571 0.000 2.193 370 R HA 0.121 4.461 4.340 -0.000 0.000 0.213 370 R C 1.507 177.465 176.300 -0.570 0.000 1.055 370 R CA 0.754 56.542 56.100 -0.520 0.000 0.995 370 R CB -0.412 29.602 30.300 -0.477 0.000 0.893 370 R HN 0.257 nan 8.270 nan 0.000 0.459 371 V N 1.137 120.619 119.914 -0.722 0.000 3.421 371 V HA 0.152 4.272 4.120 -0.000 0.000 0.316 371 V C 0.826 176.783 176.094 -0.228 0.000 1.347 371 V CA -0.209 61.732 62.300 -0.599 0.000 1.183 371 V CB -0.721 30.455 31.823 -1.078 0.000 1.092 371 V HN 0.289 nan 8.190 nan 0.000 0.433 372 R N 1.423 121.759 120.500 -0.273 0.000 3.484 372 R HA -0.229 4.111 4.340 -0.000 0.000 0.260 372 R C -0.005 176.526 176.300 0.385 0.000 1.053 372 R CA 0.760 56.820 56.100 -0.067 0.000 0.703 372 R CB -1.472 28.809 30.300 -0.032 0.000 1.089 372 R HN 0.703 nan 8.270 nan 0.000 0.459 373 H N -0.491 118.768 119.070 0.315 0.000 3.287 373 H HA 0.133 4.689 4.556 -0.000 0.000 0.329 373 H C 1.250 176.788 175.328 0.349 0.000 1.130 373 H CA -0.384 55.871 56.048 0.345 0.000 1.593 373 H CB 0.569 30.449 29.762 0.197 0.000 1.916 373 H HN 0.042 nan 8.280 nan 0.000 0.503 374 I N 2.350 122.993 120.570 0.122 0.000 2.229 374 I HA -0.270 3.900 4.170 -0.000 0.000 0.250 374 I C 0.793 177.041 176.117 0.219 0.000 1.096 374 I CA 1.705 63.052 61.300 0.078 0.000 1.358 374 I CB -0.065 37.675 38.000 -0.433 0.000 1.047 374 I HN 0.307 nan 8.210 nan 0.000 0.422 375 S N -0.506 115.451 115.700 0.429 0.000 2.689 375 S HA 0.232 4.702 4.470 -0.000 0.000 0.151 375 S C -1.775 173.252 174.600 0.713 0.000 1.155 375 S CA -0.969 57.539 58.200 0.514 0.000 1.144 375 S CB 0.622 64.039 63.200 0.363 0.000 1.526 375 S HN -0.062 nan 8.310 nan 0.000 0.419 376 P HA -0.093 nan 4.420 nan 0.000 0.219 376 P C 1.352 178.758 177.300 0.176 0.000 1.146 376 P CA 1.099 64.193 63.100 -0.010 0.000 0.808 376 P CB -0.207 31.510 31.700 0.029 0.000 0.779 377 T N -1.654 113.046 114.554 0.243 0.000 3.228 377 T HA 0.179 4.529 4.350 -0.000 0.000 0.261 377 T C 0.680 175.508 174.700 0.212 0.000 1.171 377 T CA 0.062 62.275 62.100 0.188 0.000 1.056 377 T CB -0.849 68.087 68.868 0.113 0.000 0.938 377 T HN 0.089 nan 8.240 nan 0.000 0.539 378 A N 1.627 124.606 122.820 0.265 0.000 2.325 378 A HA 0.768 5.088 4.320 -0.000 0.000 0.333 378 A C -2.624 175.034 177.584 0.123 0.000 1.155 378 A CA -1.844 50.325 52.037 0.220 0.000 0.814 378 A CB 0.891 20.064 19.000 0.289 0.000 1.206 378 A HN 0.313 nan 8.150 nan 0.000 0.482 379 P HA 0.294 nan 4.420 nan 0.000 0.274 379 P C -1.002 176.144 177.300 -0.256 0.000 1.237 379 P CA -0.168 62.892 63.100 -0.066 0.000 0.793 379 P CB 0.512 32.236 31.700 0.040 0.000 0.977 380 D N 0.228 120.390 120.400 -0.397 0.000 2.304 380 D HA 0.474 5.114 4.640 -0.000 0.000 0.250 380 D C 0.189 176.379 176.300 -0.183 0.000 1.107 380 D CA 0.499 54.295 54.000 -0.341 0.000 0.885 380 D CB 0.379 40.944 40.800 -0.393 0.000 1.192 380 D HN 0.396 nan 8.370 nan 0.000 0.436 390 T N 0.352 114.860 114.554 -0.076 0.000 2.824 390 T HA 0.226 4.576 4.350 -0.000 0.000 0.282 390 T C -0.584 174.057 174.700 -0.098 0.000 0.993 390 T CA -0.581 61.478 62.100 -0.069 0.000 0.967 390 T CB 2.129 70.959 68.868 -0.064 0.000 0.960 390 T HN -0.001 nan 8.240 nan 0.000 0.441 391 D N 3.501 123.858 120.400 -0.072 0.000 2.339 391 D HA 0.174 4.814 4.640 -0.000 0.000 0.256 391 D C -1.433 174.795 176.300 -0.120 0.000 1.214 391 D CA -1.953 51.985 54.000 -0.103 0.000 0.877 391 D CB 1.700 42.502 40.800 0.003 0.000 1.111 391 D HN 0.148 nan 8.370 nan 0.000 0.478 392 P HA -0.048 nan 4.420 nan 0.000 0.219 392 P C 1.092 178.368 177.300 -0.040 0.000 1.150 392 P CA 0.765 63.738 63.100 -0.213 0.000 0.814 392 P CB 0.000 31.512 31.700 -0.314 0.000 0.787 393 F N -0.875 118.842 119.950 -0.389 0.000 2.802 393 F HA 0.104 4.631 4.527 -0.000 0.000 0.302 393 F C 0.842 176.253 175.800 -0.649 0.000 1.211 393 F CA -0.333 57.339 58.000 -0.546 0.000 1.431 393 F CB -0.350 38.269 39.000 -0.634 0.000 1.114 393 F HN -0.155 nan 8.300 nan 0.000 0.567 394 I N 0.769 121.230 120.570 -0.180 0.000 2.328 394 I HA 0.149 4.318 4.170 -0.000 0.000 0.287 394 I C -0.451 175.648 176.117 -0.031 0.000 1.012 394 I CA -0.969 60.331 61.300 -0.000 0.000 1.195 394 I CB 0.621 38.714 38.000 0.155 0.000 1.350 394 I HN -0.171 nan 8.210 nan 0.000 0.464 395 F N 8.094 127.988 119.950 -0.093 0.000 2.569 395 F HA 0.063 4.590 4.527 -0.000 0.000 0.395 395 F C -1.467 174.264 175.800 -0.114 0.000 1.028 395 F CA -1.178 56.748 58.000 -0.123 0.000 1.158 395 F CB -0.277 38.602 39.000 -0.202 0.000 1.023 395 F HN 0.377 nan 8.300 nan 0.000 0.547 396 P HA -0.023 nan 4.420 nan 0.000 0.219 396 P C -0.114 177.185 177.300 -0.001 0.000 1.154 396 P CA 1.093 64.210 63.100 0.028 0.000 0.826 396 P CB 0.488 32.191 31.700 0.006 0.000 0.795 397 E N -2.498 117.700 120.200 -0.003 0.000 2.445 397 E HA 0.358 4.708 4.350 -0.000 0.000 0.273 397 E C -1.302 175.271 176.600 -0.045 0.000 0.961 397 E CA -0.974 55.399 56.400 -0.045 0.000 0.807 397 E CB 2.244 31.916 29.700 -0.047 0.000 1.362 397 E HN -0.188 nan 8.360 nan 0.000 0.453 398 C N 3.107 122.330 119.300 -0.128 0.000 2.307 398 C HA 0.491 4.951 4.460 -0.000 0.000 0.340 398 C C -2.129 172.723 174.990 -0.229 0.000 1.275 398 C CA -2.012 56.901 59.018 -0.175 0.000 1.811 398 C CB -0.035 27.557 27.740 -0.246 0.000 2.372 398 C HN 0.430 nan 8.230 nan 0.000 0.531 399 P HA 0.102 nan 4.420 nan 0.000 0.271 399 P C -0.250 176.876 177.300 -0.290 0.000 1.244 399 P CA 0.444 63.445 63.100 -0.164 0.000 0.793 399 P CB 0.882 32.584 31.700 0.004 0.000 0.984 400 H N -1.704 117.315 119.070 -0.085 0.000 2.506 400 H HA 0.184 4.740 4.556 -0.000 0.000 0.289 400 H C 0.085 175.296 175.328 -0.195 0.000 1.009 400 H CA 0.382 56.359 56.048 -0.117 0.000 1.303 400 H CB 0.472 30.181 29.762 -0.088 0.000 1.453 400 H HN 0.020 nan 8.280 nan 0.000 0.526 401 V N 0.698 120.500 119.914 -0.187 0.000 2.588 401 V HA 0.198 4.318 4.120 -0.000 0.000 0.304 401 V C -1.543 174.445 176.094 -0.176 0.000 1.042 401 V CA -0.989 61.098 62.300 -0.354 0.000 0.877 401 V CB 1.944 33.148 31.823 -1.031 0.000 0.996 401 V HN 0.158 nan 8.190 nan 0.000 0.425 402 Y N 6.883 127.060 120.300 -0.204 0.000 2.326 402 Y HA 0.734 5.284 4.550 -0.000 0.000 0.329 402 Y C -0.836 175.022 175.900 -0.070 0.000 0.973 402 Y CA -1.686 56.309 58.100 -0.175 0.000 1.162 402 Y CB 1.403 39.790 38.460 -0.121 0.000 1.147 402 Y HN 0.651 nan 8.280 nan 0.000 0.456 403 F N 4.097 123.798 119.950 -0.416 0.000 2.613 403 F HA 0.854 5.381 4.527 -0.000 0.000 0.342 403 F C -1.039 174.514 175.800 -0.412 0.000 1.066 403 F CA -2.086 55.723 58.000 -0.318 0.000 1.002 403 F CB 0.811 39.736 39.000 -0.126 0.000 1.319 403 F HN 0.575 nan 8.300 nan 0.000 0.495 404 C N 1.354 120.777 119.300 0.206 0.000 2.888 404 C HA 0.803 5.263 4.460 -0.000 0.000 0.308 404 C C 0.997 176.054 174.990 0.112 0.000 1.213 404 C CA 0.300 59.361 59.018 0.072 0.000 1.461 404 C CB 0.832 28.553 27.740 -0.033 0.000 1.934 404 C HN 1.385 nan 8.230 nan 0.000 0.474 405 G N 2.600 111.443 108.800 0.072 0.000 2.090 405 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.525 405 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.525 405 G C 0.362 175.242 174.900 -0.032 0.000 1.411 405 G CA -0.214 44.902 45.100 0.027 0.000 1.069 405 G HN 0.970 nan 8.290 nan 0.000 0.522 406 N N 1.141 119.808 118.700 -0.056 0.000 3.027 406 N HA 0.068 4.808 4.740 -0.000 0.000 0.309 406 N C -0.126 175.284 175.510 -0.167 0.000 1.222 406 N CA -0.040 52.960 53.050 -0.084 0.000 1.187 406 N CB -0.061 38.383 38.487 -0.072 0.000 1.458 406 N HN 0.182 nan 8.380 nan 0.000 0.535 407 T N 2.025 116.464 114.554 -0.191 0.000 2.900 407 T HA 0.050 4.400 4.350 -0.000 0.000 0.307 407 T C -0.880 173.675 174.700 -0.242 0.000 1.065 407 T CA -0.881 61.014 62.100 -0.342 0.000 1.105 407 T CB 1.172 69.895 68.868 -0.242 0.000 0.979 407 T HN 0.312 nan 8.240 nan 0.000 0.544 408 P HA 0.093 nan 4.420 nan 0.000 0.236 408 P C -0.253 177.015 177.300 -0.054 0.000 1.177 408 P CA 0.190 63.212 63.100 -0.131 0.000 0.773 408 P CB 0.491 32.129 31.700 -0.104 0.000 0.878 409 S N -0.585 115.091 115.700 -0.040 0.000 2.537 409 S HA 0.358 4.828 4.470 -0.000 0.000 0.270 409 S C -0.916 173.712 174.600 0.047 0.000 1.142 409 S CA -0.592 57.626 58.200 0.029 0.000 0.870 409 S CB 0.980 64.211 63.200 0.051 0.000 1.112 409 S HN 0.029 nan 8.310 nan 0.000 0.466 410 F N 2.390 122.335 119.950 -0.009 0.000 2.602 410 F HA 0.506 5.033 4.527 -0.000 0.000 0.367 410 F C 0.613 176.426 175.800 0.022 0.000 1.126 410 F CA 0.613 58.616 58.000 0.004 0.000 1.321 410 F CB 0.147 39.150 39.000 0.006 0.000 1.094 410 F HN 0.610 nan 8.300 nan 0.000 0.594 411 G N 3.084 111.100 108.800 -1.308 0.000 2.746 411 G HA2 0.513 4.473 3.960 -0.000 0.000 0.297 411 G HA3 0.513 4.473 3.960 -0.000 0.000 0.297 411 G C -1.924 172.381 174.900 -0.991 0.000 1.426 411 G CA -0.459 44.102 45.100 -0.898 0.000 0.989 411 G HN 0.896 nan 8.290 nan 0.000 0.520 412 S N 0.354 115.734 115.700 -0.533 0.000 2.533 412 S HA 0.822 5.292 4.470 -0.000 0.000 0.271 412 S C -1.150 173.400 174.600 -0.083 0.000 1.143 412 S CA -0.717 57.341 58.200 -0.237 0.000 0.891 412 S CB 1.945 65.132 63.200 -0.021 0.000 1.105 412 S HN 1.215 nan 8.310 nan 0.000 0.468 413 K N 3.616 123.974 120.400 -0.070 0.000 2.598 413 K HA 0.504 4.824 4.320 -0.000 0.000 0.271 413 K C -2.005 174.541 176.600 -0.091 0.000 0.947 413 K CA -0.701 55.549 56.287 -0.061 0.000 0.854 413 K CB 1.041 33.514 32.500 -0.045 0.000 1.401 413 K HN 0.658 nan 8.250 nan 0.000 0.415 414 I N 5.647 126.145 120.570 -0.120 0.000 2.377 414 I HA 0.467 4.637 4.170 -0.000 0.000 0.293 414 I C 0.067 176.115 176.117 -0.116 0.000 0.987 414 I CA -1.056 60.144 61.300 -0.166 0.000 1.185 414 I CB 1.357 39.181 38.000 -0.293 0.000 1.341 414 I HN 0.600 nan 8.210 nan 0.000 0.455 415 I N 3.550 124.055 120.570 -0.110 0.000 3.002 415 I HA 0.667 4.837 4.170 -0.000 0.000 0.310 415 I C -0.963 175.099 176.117 -0.092 0.000 1.087 415 I CA -0.948 60.298 61.300 -0.090 0.000 1.017 415 I CB 2.325 40.269 38.000 -0.095 0.000 1.226 415 I HN 0.502 nan 8.210 nan 0.000 0.443 416 R N 2.081 122.532 120.500 -0.081 0.000 2.919 416 R HA 0.793 5.133 4.340 -0.000 0.000 0.260 416 R C -0.445 175.795 176.300 -0.101 0.000 1.067 416 R CA -0.981 55.072 56.100 -0.077 0.000 1.003 416 R CB 2.036 32.307 30.300 -0.048 0.000 1.192 416 R HN 0.977 nan 8.270 nan 0.000 0.488 417 G N 0.253 108.989 108.800 -0.106 0.000 2.714 417 G HA2 0.432 4.392 3.960 -0.000 0.000 0.292 417 G HA3 0.432 4.392 3.960 -0.000 0.000 0.292 417 G C -2.300 172.531 174.900 -0.115 0.000 1.308 417 G CA -1.461 43.562 45.100 -0.129 0.000 0.964 417 G HN 0.164 nan 8.290 nan 0.000 0.484 418 P HA -0.165 nan 4.420 nan 0.000 0.210 418 P C 0.151 177.390 177.300 -0.102 0.000 1.151 418 P CA 1.267 64.291 63.100 -0.127 0.000 0.949 418 P CB 0.109 31.718 31.700 -0.153 0.000 0.786 419 E N 0.824 120.963 120.200 -0.102 0.000 1.814 419 E HA 0.115 4.465 4.350 -0.000 0.000 0.264 419 E C -0.658 175.897 176.600 -0.075 0.000 1.179 419 E CA -0.167 56.185 56.400 -0.080 0.000 0.972 419 E CB -1.605 28.048 29.700 -0.078 0.000 1.077 419 E HN 0.317 nan 8.360 nan 0.000 0.417 420 D N 2.765 123.128 120.400 -0.063 0.000 7.216 420 D HA -0.245 4.395 4.640 -0.000 0.000 0.166 420 D C -0.565 175.705 176.300 -0.050 0.000 1.310 420 D CA 0.744 54.712 54.000 -0.052 0.000 0.825 420 D CB -0.294 40.485 40.800 -0.035 0.000 1.567 420 D HN 0.309 nan 8.370 nan 0.000 0.908 421 Q N 1.099 120.859 119.800 -0.067 0.000 2.399 421 Q HA 0.733 5.073 4.340 -0.000 0.000 0.276 421 Q C -0.451 175.516 176.000 -0.055 0.000 1.098 421 Q CA -0.924 54.838 55.803 -0.068 0.000 0.827 421 Q CB 2.216 30.884 28.738 -0.116 0.000 1.386 421 Q HN 0.418 nan 8.270 nan 0.000 0.443 422 T N 0.112 114.650 114.554 -0.027 0.000 2.824 422 T HA 0.706 5.056 4.350 -0.000 0.000 0.282 422 T C -0.944 173.730 174.700 -0.043 0.000 0.993 422 T CA -0.681 61.410 62.100 -0.016 0.000 0.967 422 T CB 1.139 70.041 68.868 0.056 0.000 0.960 422 T HN 0.291 nan 8.240 nan 0.000 0.441 423 V N 3.551 123.411 119.914 -0.090 0.000 2.711 423 V HA 0.439 4.559 4.120 -0.000 0.000 0.304 423 V C -1.121 174.904 176.094 -0.115 0.000 1.097 423 V CA -0.949 61.288 62.300 -0.105 0.000 0.906 423 V CB 2.080 33.813 31.823 -0.150 0.000 1.015 423 V HN 0.816 nan 8.190 nan 0.000 0.427 424 L N 6.783 127.939 121.223 -0.111 0.000 2.257 424 L HA 0.623 4.963 4.340 -0.000 0.000 0.290 424 L C -0.648 176.182 176.870 -0.067 0.000 1.044 424 L CA 0.345 55.114 54.840 -0.120 0.000 0.810 424 L CB 0.627 42.598 42.059 -0.147 0.000 1.193 424 L HN 0.526 nan 8.230 nan 0.000 0.425 425 L N 5.811 127.008 121.223 -0.042 0.000 2.360 425 L HA 0.764 5.104 4.340 -0.000 0.000 0.271 425 L C -0.653 176.197 176.870 -0.033 0.000 1.057 425 L CA -1.003 53.843 54.840 0.010 0.000 0.803 425 L CB 1.665 43.741 42.059 0.029 0.000 1.207 425 L HN 0.381 nan 8.230 nan 0.000 0.445 426 V N 0.078 119.979 119.914 -0.021 0.000 2.777 426 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 426 V C -0.310 175.741 176.094 -0.073 0.000 1.112 426 V CA -0.649 61.609 62.300 -0.071 0.000 0.917 426 V CB 2.282 34.121 31.823 0.026 0.000 1.018 426 V HN 0.880 nan 8.190 nan 0.000 0.426 427 T N 0.601 115.039 114.554 -0.194 0.000 2.893 427 T HA 0.596 4.946 4.350 -0.000 0.000 0.324 427 T C -0.511 174.122 174.700 -0.112 0.000 1.082 427 T CA -0.596 61.429 62.100 -0.125 0.000 0.983 427 T CB 1.056 69.850 68.868 -0.124 0.000 1.005 427 T HN 0.331 nan 8.240 nan 0.000 0.475 428 V N 7.804 127.699 119.914 -0.031 0.000 2.387 428 V HA 0.255 4.375 4.120 -0.000 0.000 0.260 428 V C -1.491 174.614 176.094 0.018 0.000 1.054 428 V CA -1.680 60.634 62.300 0.022 0.000 0.967 428 V CB 0.087 31.892 31.823 -0.030 0.000 1.036 428 V HN 0.781 nan 8.190 nan 0.000 0.481 429 P HA -0.083 nan 4.420 nan 0.000 0.270 429 P C -0.450 176.867 177.300 0.029 0.000 1.216 429 P CA -0.027 63.091 63.100 0.030 0.000 0.788 429 P CB 0.694 32.439 31.700 0.075 0.000 0.883 430 D N 0.460 120.858 120.400 -0.003 0.000 2.422 430 D HA 0.039 4.679 4.640 -0.000 0.000 0.227 430 D C 0.956 177.291 176.300 0.058 0.000 1.190 430 D CA -0.469 53.541 54.000 0.016 0.000 0.905 430 D CB -0.767 40.015 40.800 -0.029 0.000 1.034 430 D HN 0.147 nan 8.370 nan 0.000 0.507 431 F N 3.229 123.157 119.950 -0.037 0.000 2.141 431 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 431 F C 2.425 178.204 175.800 -0.036 0.000 1.079 431 F CA 1.897 59.880 58.000 -0.029 0.000 1.264 431 F CB -0.366 38.604 39.000 -0.051 0.000 1.011 431 F HN 0.467 nan 8.300 nan 0.000 0.487 432 S N -0.480 115.329 115.700 0.183 0.000 2.381 432 S HA -0.287 4.183 4.470 -0.000 0.000 0.230 432 S C 1.915 176.517 174.600 0.002 0.000 1.052 432 S CA 1.770 60.024 58.200 0.090 0.000 1.068 432 S CB -0.596 62.622 63.200 0.030 0.000 0.918 432 S HN 0.494 nan 8.310 nan 0.000 0.448 433 A N -0.874 121.924 122.820 -0.037 0.000 2.431 433 A HA 0.325 4.645 4.320 -0.000 0.000 0.239 433 A C 1.864 179.388 177.584 -0.100 0.000 1.230 433 A CA 0.892 52.892 52.037 -0.061 0.000 0.928 433 A CB -0.125 18.847 19.000 -0.047 0.000 1.006 433 A HN 0.661 nan 8.150 nan 0.000 0.520 434 T N -4.103 110.357 114.554 -0.156 0.000 3.019 434 T HA 0.090 4.440 4.350 -0.000 0.000 0.247 434 T C 0.599 175.083 174.700 -0.360 0.000 0.992 434 T CA 0.880 62.868 62.100 -0.187 0.000 1.036 434 T CB -0.236 68.559 68.868 -0.121 0.000 1.063 434 T HN 0.357 nan 8.240 nan 0.000 0.476 435 Q N 1.548 120.897 119.800 -0.753 0.000 2.470 435 Q HA -0.108 4.232 4.340 -0.000 0.000 0.294 435 Q C -0.970 174.488 176.000 -0.904 0.000 1.356 435 Q CA 0.865 55.749 55.803 -1.532 0.000 0.805 435 Q CB -2.601 25.738 28.738 -0.665 0.000 1.157 435 Q HN 0.703 nan 8.270 nan 0.000 0.431 436 T N -0.825 113.387 114.554 -0.569 0.000 2.903 436 T HA 0.875 5.225 4.350 -0.000 0.000 0.299 436 T C -0.741 174.071 174.700 0.187 0.000 1.093 436 T CA -0.136 61.922 62.100 -0.070 0.000 1.002 436 T CB 2.263 71.089 68.868 -0.070 0.000 1.127 436 T HN 0.420 nan 8.240 nan 0.000 0.488 437 A N 0.429 123.373 122.820 0.207 0.000 2.594 437 A HA 0.744 5.064 4.320 -0.000 0.000 0.295 437 A C -0.533 177.110 177.584 0.098 0.000 1.071 437 A CA -0.831 51.331 52.037 0.208 0.000 0.685 437 A CB 0.974 20.128 19.000 0.255 0.000 1.285 437 A HN 1.170 nan 8.150 nan 0.000 0.405 438 c N 1.915 120.598 118.600 0.137 0.000 2.364 438 c HA 0.818 5.388 4.570 -0.000 0.000 0.356 438 c C -0.506 173.635 174.090 0.085 0.000 1.201 438 c CA -0.562 55.843 56.329 0.127 0.000 2.227 438 c CB -0.420 42.326 42.510 0.393 0.000 2.387 438 c HN 0.716 nan 8.230 nan 0.000 0.546 439 L N 5.692 126.961 121.223 0.076 0.000 2.342 439 L HA 0.471 4.811 4.340 -0.000 0.000 0.276 439 L C -0.627 176.360 176.870 0.194 0.000 0.997 439 L CA -0.465 54.444 54.840 0.114 0.000 0.838 439 L CB 1.688 43.758 42.059 0.020 0.000 1.224 439 L HN 0.570 nan 8.230 nan 0.000 0.416 440 V N 3.157 123.181 119.914 0.183 0.000 2.383 440 V HA 0.257 4.377 4.120 -0.000 0.000 0.275 440 V C 0.292 176.364 176.094 -0.036 0.000 1.036 440 V CA -0.731 61.642 62.300 0.121 0.000 0.889 440 V CB 1.484 33.425 31.823 0.197 0.000 0.985 440 V HN 0.640 nan 8.190 nan 0.000 0.459 441 N N 4.524 123.072 118.700 -0.253 0.000 2.444 441 N HA 0.272 5.012 4.740 -0.000 0.000 0.271 441 N C 0.660 176.011 175.510 -0.266 0.000 1.069 441 N CA -0.308 52.352 53.050 -0.649 0.000 0.965 441 N CB 1.611 39.631 38.487 -0.778 0.000 1.092 441 N HN 0.648 nan 8.380 nan 0.000 0.476 442 L N 3.470 124.582 121.223 -0.185 0.000 2.478 442 L HA 0.003 4.343 4.340 -0.000 0.000 0.223 442 L C 2.138 178.962 176.870 -0.076 0.000 1.140 442 L CA 0.489 55.302 54.840 -0.045 0.000 0.842 442 L CB -0.145 41.938 42.059 0.040 0.000 0.953 442 L HN 0.586 nan 8.230 nan 0.000 0.452 443 R N -0.278 120.144 120.500 -0.130 0.000 2.297 443 R HA 0.007 4.347 4.340 -0.000 0.000 0.197 443 R C 1.674 177.907 176.300 -0.111 0.000 0.943 443 R CA 1.050 57.084 56.100 -0.110 0.000 1.038 443 R CB 0.064 30.294 30.300 -0.116 0.000 0.957 443 R HN 0.240 nan 8.270 nan 0.000 0.484 444 S N -0.398 115.238 115.700 -0.107 0.000 2.679 444 S HA 0.179 4.649 4.470 -0.000 0.000 0.258 444 S C 0.297 174.930 174.600 0.056 0.000 1.068 444 S CA -0.284 57.889 58.200 -0.044 0.000 1.115 444 S CB 0.258 63.401 63.200 -0.096 0.000 1.078 444 S HN 0.210 nan 8.310 nan 0.000 0.603 445 L N 0.880 122.095 121.223 -0.012 0.000 3.550 445 L HA -0.111 4.229 4.340 -0.000 0.000 0.523 445 L C 0.022 176.867 176.870 -0.042 0.000 1.312 445 L CA 0.867 55.686 54.840 -0.036 0.000 0.864 445 L CB -2.048 39.970 42.059 -0.067 0.000 1.592 445 L HN 0.594 nan 8.230 nan 0.000 0.859 446 A N -0.239 122.576 122.820 -0.009 0.000 2.285 446 A HA 0.712 5.032 4.320 -0.000 0.000 0.310 446 A C 0.028 177.672 177.584 0.100 0.000 1.266 446 A CA -0.326 51.741 52.037 0.050 0.000 0.832 446 A CB 1.207 20.276 19.000 0.115 0.000 1.163 446 A HN 0.356 nan 8.150 nan 0.000 0.499 447 c N 1.809 120.496 118.600 0.144 0.000 2.401 447 c HA 0.743 5.313 4.570 -0.000 0.000 0.365 447 c C 0.163 174.380 174.090 0.212 0.000 1.250 447 c CA 0.024 56.487 56.329 0.224 0.000 2.131 447 c CB 0.756 43.491 42.510 0.375 0.000 2.445 447 c HN 0.898 nan 8.230 nan 0.000 0.550 448 Q N 4.721 124.576 119.800 0.093 0.000 2.284 448 Q HA 0.438 4.778 4.340 -0.000 0.000 0.269 448 Q C -2.882 172.952 176.000 -0.276 0.000 1.026 448 Q CA -1.177 54.587 55.803 -0.065 0.000 0.831 448 Q CB 2.296 31.077 28.738 0.071 0.000 1.322 448 Q HN 0.400 nan 8.270 nan 0.000 0.419 449 P HA 0.295 nan 4.420 nan 0.000 0.274 449 P C -0.889 176.241 177.300 -0.285 0.000 1.237 449 P CA -0.096 62.648 63.100 -0.593 0.000 0.793 449 P CB 0.689 31.914 31.700 -0.792 0.000 0.977 450 I N 0.727 121.169 120.570 -0.214 0.000 2.499 450 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 450 I C -0.520 175.401 176.117 -0.327 0.000 1.048 450 I CA -0.411 60.725 61.300 -0.272 0.000 1.062 450 I CB 2.040 39.917 38.000 -0.204 0.000 1.238 450 I HN 0.166 nan 8.210 nan 0.000 0.426 451 S N 5.607 121.009 115.700 -0.497 0.000 2.502 451 S HA 0.703 5.173 4.470 -0.000 0.000 0.304 451 S C -0.788 173.484 174.600 -0.546 0.000 1.097 451 S CA -0.499 57.479 58.200 -0.370 0.000 1.045 451 S CB 1.300 64.367 63.200 -0.221 0.000 1.019 451 S HN 0.275 nan 8.310 nan 0.000 0.481 452 F N 1.703 121.601 119.950 -0.086 0.000 2.458 452 F HA 0.777 5.304 4.527 -0.000 0.000 0.330 452 F C 0.799 176.559 175.800 -0.067 0.000 1.082 452 F CA -0.555 57.422 58.000 -0.037 0.000 0.995 452 F CB 1.795 40.821 39.000 0.043 0.000 1.170 452 F HN 0.598 nan 8.300 nan 0.000 0.478 453 S N -0.108 115.659 115.700 0.111 0.000 2.552 453 S HA 0.841 5.311 4.470 -0.000 0.000 0.272 453 S C -0.977 173.628 174.600 0.007 0.000 1.150 453 S CA -0.871 57.350 58.200 0.035 0.000 0.849 453 S CB 1.422 64.622 63.200 -0.000 0.000 1.113 453 S HN 1.089 nan 8.310 nan 0.000 0.458 454 G N 1.010 109.781 108.800 -0.048 0.000 2.571 454 G HA2 0.632 4.592 3.960 -0.000 0.000 0.304 454 G HA3 0.632 4.592 3.960 -0.000 0.000 0.304 454 G C -0.523 174.287 174.900 -0.150 0.000 1.314 454 G CA -1.011 43.990 45.100 -0.164 0.000 0.975 454 G HN 1.061 nan 8.290 nan 0.000 0.485 455 F N 0.946 120.904 119.950 0.013 0.000 2.595 455 F HA 0.597 5.123 4.527 -0.000 0.000 0.359 455 F C 0.583 176.386 175.800 0.006 0.000 1.147 455 F CA -0.976 57.028 58.000 0.007 0.000 1.341 455 F CB 0.325 39.329 39.000 0.006 0.000 1.104 455 F HN 0.549 nan 8.300 nan 0.000 0.603 456 G N 0.322 109.307 108.800 0.310 0.000 2.568 456 G HA2 0.614 4.574 3.960 -0.000 0.000 0.313 456 G HA3 0.614 4.574 3.960 -0.000 0.000 0.313 456 G C -1.262 173.760 174.900 0.203 0.000 1.227 456 G CA -0.917 44.306 45.100 0.205 0.000 0.979 456 G HN 1.067 nan 8.290 nan 0.000 0.486 457 A N 0.043 122.944 122.820 0.136 0.000 2.537 457 A HA 0.520 4.840 4.320 -0.000 0.000 0.260 457 A C 0.396 178.010 177.584 0.050 0.000 1.082 457 A CA 0.708 52.795 52.037 0.084 0.000 0.765 457 A CB -0.222 18.814 19.000 0.060 0.000 1.019 457 A HN 0.761 nan 8.150 nan 0.000 0.507 458 E N 0.000 120.215 120.200 0.025 0.000 2.725 458 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 458 E CA 0.000 56.406 56.400 0.011 0.000 0.976 458 E CB 0.000 29.712 29.700 0.021 0.000 0.812 458 E HN 0.000 nan 8.360 nan 0.000 0.440