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 3d8n_1_A DATA FIRST_RESID -1 DATA SEQUENCE TXMRIAYAGL RRKEEFKALA EKLGFTPLLF PVQATEKVPV PEYRDQVREL DATA SEQUENCE AQGVDLFLAT TGVGVRDLLE AGKALGLDLE GPLAKAFRLA RGAKAARALK DATA SEQUENCE EAGLPPHAVG DGTSKSLLPL LPQGRGVAAL QLYGKPLPLL ENALAERGYR DATA SEQUENCE VLPLMPYRHL PDPEGILRLE EAVLRGEVDA LAFVAAIQVE FLFEGAKDPK DATA SEQUENCE ALREALNTRV KALAVGRVTA DALREWGVKP FYVDETERLG SLLQGFKRAL DATA SEQUENCE Q 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 -1 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.769 174.700 0.114 0.000 1.109 -1 T CA 0.000 62.139 62.100 0.065 0.000 1.349 -1 T CB 0.000 68.898 68.868 0.050 0.000 0.612 2 R N 2.976 123.546 120.500 0.116 0.000 2.210 2 R HA 0.695 5.023 4.340 -0.020 0.000 0.338 2 R C -0.371 175.968 176.300 0.065 0.000 1.062 2 R CA -0.062 56.099 56.100 0.101 0.000 0.902 2 R CB 0.602 30.951 30.300 0.082 0.000 1.050 2 R HN 0.524 nan 8.270 nan 0.000 0.461 3 I N 2.522 123.143 120.570 0.085 0.000 2.355 3 I HA 0.337 4.495 4.170 -0.020 0.000 0.288 3 I C 0.188 176.421 176.117 0.194 0.000 0.999 3 I CA -0.740 60.593 61.300 0.054 0.000 1.163 3 I CB 1.838 39.825 38.000 -0.022 0.000 1.316 3 I HN 0.584 nan 8.210 nan 0.000 0.454 4 A N 6.582 129.443 122.820 0.069 0.000 2.331 4 A HA 0.415 4.723 4.320 -0.020 0.000 0.283 4 A C -1.211 176.301 177.584 -0.119 0.000 1.142 4 A CA -0.213 51.875 52.037 0.086 0.000 0.812 4 A CB 0.397 19.412 19.000 0.026 0.000 1.074 4 A HN 0.718 nan 8.150 nan 0.000 0.497 5 Y N 2.278 122.337 120.300 -0.402 0.000 2.328 5 Y HA 0.470 5.008 4.550 -0.020 0.000 0.337 5 Y C 0.822 176.474 175.900 -0.414 0.000 0.966 5 Y CA -0.375 57.281 58.100 -0.740 0.000 1.136 5 Y CB 1.652 39.260 38.460 -1.419 0.000 1.170 5 Y HN 0.695 nan 8.280 nan 0.000 0.470 6 A N 4.298 126.647 122.820 -0.786 0.000 2.251 6 A HA 0.280 4.588 4.320 -0.020 0.000 0.209 6 A C 1.065 178.268 177.584 -0.635 0.000 1.187 6 A CA 0.539 52.223 52.037 -0.590 0.000 0.823 6 A CB -0.697 17.959 19.000 -0.573 0.000 0.846 6 A HN 0.862 nan 8.150 nan 0.000 0.486 7 G N -1.747 106.279 108.800 -1.290 0.000 2.580 7 G HA2 0.425 4.373 3.960 -0.020 0.000 0.278 7 G HA3 0.425 4.373 3.960 -0.020 0.000 0.278 7 G C 0.363 175.027 174.900 -0.394 0.000 1.212 7 G CA -0.132 44.377 45.100 -0.986 0.000 0.939 7 G HN 0.272 nan 8.290 nan 0.000 0.513 8 L N -1.172 119.980 121.223 -0.120 0.000 2.641 8 L HA 0.381 4.709 4.340 -0.020 0.000 0.207 8 L C 2.569 179.486 176.870 0.078 0.000 1.049 8 L CA 0.351 55.189 54.840 -0.002 0.000 0.866 8 L CB -0.325 41.723 42.059 -0.018 0.000 1.264 8 L HN 0.358 nan 8.230 nan 0.000 0.483 9 R N 0.696 121.243 120.500 0.079 0.000 2.075 9 R HA -0.000 4.328 4.340 -0.020 0.000 0.230 9 R C 1.317 177.685 176.300 0.113 0.000 1.140 9 R CA 1.515 57.663 56.100 0.081 0.000 0.928 9 R CB -0.508 29.828 30.300 0.060 0.000 0.834 9 R HN 0.318 nan 8.270 nan 0.000 0.429 10 R N 1.764 122.369 120.500 0.174 0.000 2.721 10 R HA 0.069 4.397 4.340 -0.020 0.000 0.296 10 R C 1.647 177.992 176.300 0.074 0.000 1.174 10 R CA -0.099 56.069 56.100 0.114 0.000 1.129 10 R CB 0.228 30.586 30.300 0.097 0.000 1.316 10 R HN 0.293 nan 8.270 nan 0.000 0.571 11 K N 0.727 121.219 120.400 0.154 0.000 2.097 11 K HA -0.163 4.145 4.320 -0.020 0.000 0.206 11 K C 0.963 177.611 176.600 0.079 0.000 1.049 11 K CA 1.359 57.724 56.287 0.130 0.000 0.933 11 K CB 0.112 32.734 32.500 0.204 0.000 0.717 11 K HN 0.238 nan 8.250 nan 0.000 0.442 12 E N 0.849 121.082 120.200 0.055 0.000 2.152 12 E HA -0.140 4.198 4.350 -0.020 0.000 0.192 12 E C 1.792 178.398 176.600 0.009 0.000 0.983 12 E CA 1.201 57.620 56.400 0.031 0.000 0.818 12 E CB 0.104 29.817 29.700 0.020 0.000 0.758 12 E HN 0.434 nan 8.360 nan 0.000 0.467 13 E N 0.235 120.438 120.200 0.006 0.000 2.107 13 E HA -0.133 4.205 4.350 -0.020 0.000 0.191 13 E C 1.560 178.133 176.600 -0.045 0.000 0.982 13 E CA 0.551 56.942 56.400 -0.014 0.000 0.809 13 E CB -0.196 29.503 29.700 -0.000 0.000 0.756 13 E HN 0.213 nan 8.360 nan 0.000 0.459 14 F N 1.876 121.681 119.950 -0.242 0.000 2.102 14 F HA -0.209 4.306 4.527 -0.019 0.000 0.298 14 F C 2.118 177.808 175.800 -0.185 0.000 1.105 14 F CA 1.747 59.545 58.000 -0.337 0.000 1.239 14 F CB -0.055 38.450 39.000 -0.826 0.000 0.991 14 F HN -0.156 nan 8.300 nan 0.000 0.474 15 K N 0.502 120.846 120.400 -0.092 0.000 2.020 15 K HA -0.226 4.082 4.320 -0.020 0.000 0.212 15 K C 2.248 178.742 176.600 -0.177 0.000 1.050 15 K CA 1.581 57.792 56.287 -0.126 0.000 0.929 15 K CB -0.625 31.887 32.500 0.019 0.000 0.714 15 K HN 0.362 nan 8.250 nan 0.000 0.443 16 A N 1.080 123.829 122.820 -0.117 0.000 1.908 16 A HA -0.161 4.147 4.320 -0.020 0.000 0.218 16 A C 2.060 179.572 177.584 -0.119 0.000 1.181 16 A CA 1.504 53.484 52.037 -0.094 0.000 0.627 16 A CB -0.598 18.367 19.000 -0.059 0.000 0.818 16 A HN 0.410 nan 8.150 nan 0.000 0.445 17 L N -0.576 120.555 121.223 -0.155 0.000 2.095 17 L HA 0.120 4.448 4.340 -0.020 0.000 0.204 17 L C 2.694 179.477 176.870 -0.145 0.000 1.080 17 L CA 1.908 56.670 54.840 -0.131 0.000 0.759 17 L CB -0.955 41.041 42.059 -0.104 0.000 0.914 17 L HN 0.338 nan 8.230 nan 0.000 0.439 18 A N -0.473 122.178 122.820 -0.282 0.000 1.892 18 A HA -0.295 4.013 4.320 -0.020 0.000 0.218 18 A C 2.161 179.716 177.584 -0.049 0.000 1.188 18 A CA 2.160 54.109 52.037 -0.146 0.000 0.631 18 A CB -0.781 17.905 19.000 -0.523 0.000 0.822 18 A HN 0.602 nan 8.150 nan 0.000 0.447 19 E N -0.368 119.767 120.200 -0.108 0.000 2.070 19 E HA -0.229 4.109 4.350 -0.020 0.000 0.197 19 E C 2.049 178.585 176.600 -0.108 0.000 1.004 19 E CA 1.628 57.979 56.400 -0.082 0.000 0.805 19 E CB -0.193 29.463 29.700 -0.072 0.000 0.744 19 E HN 0.611 nan 8.360 nan 0.000 0.451 20 K N 0.245 120.582 120.400 -0.107 0.000 2.280 20 K HA -0.100 4.208 4.320 -0.020 0.000 0.202 20 K C 1.646 178.153 176.600 -0.154 0.000 1.047 20 K CA 0.747 56.969 56.287 -0.108 0.000 0.942 20 K CB 0.042 32.492 32.500 -0.083 0.000 0.739 20 K HN 0.145 nan 8.250 nan 0.000 0.457 21 L N -0.656 120.439 121.223 -0.214 0.000 2.607 21 L HA 0.192 4.520 4.340 -0.020 0.000 0.228 21 L C 0.832 177.292 176.870 -0.683 0.000 1.123 21 L CA 0.029 54.647 54.840 -0.371 0.000 0.890 21 L CB 0.504 42.392 42.059 -0.284 0.000 1.103 21 L HN 0.339 nan 8.230 nan 0.000 0.468 22 G N -0.156 108.356 108.800 -0.479 0.000 2.132 22 G HA2 -0.268 3.680 3.960 -0.020 0.000 0.228 22 G HA3 -0.268 3.680 3.960 -0.020 0.000 0.228 22 G C 0.011 174.670 174.900 -0.401 0.000 1.000 22 G CA -0.396 44.456 45.100 -0.412 0.000 0.693 22 G HN 0.218 nan 8.290 nan 0.000 0.515 23 F N -0.052 119.868 119.950 -0.050 0.000 2.450 23 F HA 0.650 5.166 4.527 -0.019 0.000 0.328 23 F C 0.940 176.720 175.800 -0.032 0.000 1.068 23 F CA -0.850 57.134 58.000 -0.026 0.000 1.007 23 F CB 1.721 40.712 39.000 -0.015 0.000 1.251 23 F HN -0.082 nan 8.300 nan 0.000 0.492 24 T N 3.671 118.362 114.554 0.228 0.000 2.910 24 T HA 0.248 4.586 4.350 -0.020 0.000 0.323 24 T C -2.580 172.203 174.700 0.139 0.000 1.091 24 T CA -1.434 60.743 62.100 0.129 0.000 0.960 24 T CB 0.347 69.278 68.868 0.105 0.000 1.024 24 T HN 0.150 nan 8.240 nan 0.000 0.509 25 P HA 0.382 nan 4.420 nan 0.000 0.275 25 P C -0.920 176.511 177.300 0.219 0.000 1.227 25 P CA -0.482 62.729 63.100 0.185 0.000 0.781 25 P CB 1.017 32.741 31.700 0.040 0.000 0.906 26 L N 3.118 124.521 121.223 0.299 0.000 2.410 26 L HA 0.451 4.779 4.340 -0.020 0.000 0.270 26 L C -0.007 176.942 176.870 0.131 0.000 0.983 26 L CA -0.836 54.110 54.840 0.177 0.000 0.822 26 L CB 1.924 44.159 42.059 0.293 0.000 1.285 26 L HN 0.177 nan 8.230 nan 0.000 0.409 27 L N 3.725 124.894 121.223 -0.090 0.000 2.255 27 L HA 0.404 4.732 4.340 -0.020 0.000 0.289 27 L C -0.963 175.706 176.870 -0.335 0.000 1.046 27 L CA 0.039 54.823 54.840 -0.093 0.000 0.816 27 L CB 0.461 42.497 42.059 -0.039 0.000 1.197 27 L HN 0.479 nan 8.230 nan 0.000 0.427 28 F N 4.438 124.333 119.950 -0.092 0.000 2.531 28 F HA 0.311 4.825 4.527 -0.020 0.000 0.333 28 F C -1.971 173.731 175.800 -0.164 0.000 1.292 28 F CA -1.958 55.970 58.000 -0.120 0.000 1.184 28 F CB 0.900 39.815 39.000 -0.142 0.000 1.426 28 F HN 0.295 nan 8.300 nan 0.000 0.559 29 P HA 0.012 nan 4.420 nan 0.000 0.268 29 P C 0.648 177.930 177.300 -0.030 0.000 1.205 29 P CA 0.245 63.302 63.100 -0.071 0.000 0.771 29 P CB 1.895 33.559 31.700 -0.060 0.000 0.858 30 V N -0.557 119.342 119.914 -0.025 0.000 3.605 30 V HA 0.209 4.317 4.120 -0.020 0.000 0.284 30 V C 0.569 176.684 176.094 0.035 0.000 1.386 30 V CA 0.383 62.694 62.300 0.018 0.000 1.053 30 V CB -0.822 31.043 31.823 0.070 0.000 0.857 30 V HN 0.366 nan 8.190 nan 0.000 0.436 31 Q N 1.494 121.328 119.800 0.056 0.000 2.245 31 Q HA 0.797 5.125 4.340 -0.020 0.000 0.256 31 Q C -0.064 175.917 176.000 -0.031 0.000 0.942 31 Q CA -0.168 55.663 55.803 0.047 0.000 0.896 31 Q CB 2.094 30.936 28.738 0.175 0.000 1.272 31 Q HN 0.512 nan 8.270 nan 0.000 0.442 32 A N 1.365 124.140 122.820 -0.075 0.000 2.371 32 A HA 0.200 4.508 4.320 -0.020 0.000 0.257 32 A C 0.781 178.362 177.584 -0.005 0.000 1.089 32 A CA -0.329 51.677 52.037 -0.051 0.000 0.794 32 A CB 0.422 19.377 19.000 -0.075 0.000 1.029 32 A HN 0.845 nan 8.150 nan 0.000 0.488 33 T N 0.614 115.163 114.554 -0.009 0.000 2.867 33 T HA -0.054 4.284 4.350 -0.020 0.000 0.268 33 T C 0.886 175.588 174.700 0.003 0.000 1.057 33 T CA 1.313 63.414 62.100 0.002 0.000 1.136 33 T CB -0.144 68.721 68.868 -0.005 0.000 0.874 33 T HN 0.749 nan 8.240 nan 0.000 0.466 34 E N 2.018 122.216 120.200 -0.003 0.000 2.324 34 E HA 0.088 4.426 4.350 -0.020 0.000 0.271 34 E C -0.480 176.124 176.600 0.007 0.000 1.028 34 E CA 0.095 56.492 56.400 -0.004 0.000 0.890 34 E CB 0.445 30.142 29.700 -0.006 0.000 1.004 34 E HN 0.295 nan 8.360 nan 0.000 0.431 35 K N 2.308 122.699 120.400 -0.014 0.000 2.098 35 K HA 0.310 4.618 4.320 -0.020 0.000 0.258 35 K C -0.567 176.059 176.600 0.043 0.000 0.973 35 K CA -0.789 55.492 56.287 -0.010 0.000 0.898 35 K CB 1.688 34.075 32.500 -0.187 0.000 1.057 35 K HN 0.369 nan 8.250 nan 0.000 0.447 36 V N 0.195 120.156 119.914 0.078 0.000 2.417 36 V HA 0.412 4.520 4.120 -0.020 0.000 0.291 36 V C -2.622 173.537 176.094 0.108 0.000 1.024 36 V CA -2.955 59.394 62.300 0.081 0.000 0.861 36 V CB 1.097 32.941 31.823 0.036 0.000 0.985 36 V HN 0.569 nan 8.190 nan 0.000 0.436 37 P HA 0.187 nan 4.420 nan 0.000 0.269 37 P C -0.396 176.847 177.300 -0.095 0.000 1.209 37 P CA 0.000 63.061 63.100 -0.066 0.000 0.776 37 P CB 0.777 32.451 31.700 -0.044 0.000 0.876 38 V N 6.359 126.164 119.914 -0.182 0.000 2.385 38 V HA 0.109 4.217 4.120 -0.020 0.000 0.269 38 V C -1.283 174.791 176.094 -0.033 0.000 1.043 38 V CA -1.105 61.139 62.300 -0.093 0.000 0.906 38 V CB 0.911 32.668 31.823 -0.109 0.000 0.995 38 V HN 0.590 nan 8.190 nan 0.000 0.467 39 P HA -0.144 nan 4.420 nan 0.000 0.216 39 P C 1.038 178.349 177.300 0.019 0.000 1.153 39 P CA 1.054 64.156 63.100 0.004 0.000 0.858 39 P CB 0.300 32.001 31.700 0.003 0.000 0.789 40 E N -2.184 118.031 120.200 0.026 0.000 2.482 40 E HA -0.131 4.207 4.350 -0.020 0.000 0.196 40 E C 1.684 178.307 176.600 0.037 0.000 1.047 40 E CA 0.251 56.665 56.400 0.023 0.000 0.869 40 E CB -1.095 28.616 29.700 0.019 0.000 0.836 40 E HN 0.404 nan 8.360 nan 0.000 0.520 41 Y N 2.032 122.285 120.300 -0.077 0.000 2.128 41 Y HA -0.311 4.226 4.550 -0.021 0.000 0.284 41 Y C 2.512 178.373 175.900 -0.066 0.000 1.154 41 Y CA 2.081 60.127 58.100 -0.090 0.000 1.149 41 Y CB 0.076 38.441 38.460 -0.158 0.000 0.976 41 Y HN -0.024 nan 8.280 nan 0.000 0.505 42 R N 0.469 120.905 120.500 -0.107 0.000 2.103 42 R HA -0.221 4.107 4.340 -0.020 0.000 0.242 42 R C 1.653 177.848 176.300 -0.175 0.000 1.142 42 R CA 2.283 58.280 56.100 -0.172 0.000 0.960 42 R CB -0.590 29.678 30.300 -0.053 0.000 0.858 42 R HN 0.379 nan 8.270 nan 0.000 0.439 43 D N 0.443 120.777 120.400 -0.109 0.000 2.144 43 D HA -0.165 4.463 4.640 -0.020 0.000 0.199 43 D C 2.058 178.294 176.300 -0.107 0.000 0.984 43 D CA 1.334 55.283 54.000 -0.084 0.000 0.834 43 D CB -0.188 40.585 40.800 -0.045 0.000 0.955 43 D HN 0.485 nan 8.370 nan 0.000 0.465 44 Q N 0.071 119.786 119.800 -0.142 0.000 2.079 44 Q HA -0.066 4.262 4.340 -0.020 0.000 0.200 44 Q C 2.416 178.303 176.000 -0.188 0.000 0.974 44 Q CA 0.697 56.421 55.803 -0.133 0.000 0.840 44 Q CB 0.123 28.805 28.738 -0.092 0.000 0.898 44 Q HN 0.135 nan 8.270 nan 0.000 0.430 45 V N 0.951 120.655 119.914 -0.350 0.000 2.343 45 V HA -0.265 3.843 4.120 -0.020 0.000 0.247 45 V C 2.121 178.117 176.094 -0.165 0.000 1.051 45 V CA 1.802 63.921 62.300 -0.301 0.000 1.036 45 V CB -0.511 31.045 31.823 -0.446 0.000 0.654 45 V HN 0.285 nan 8.190 nan 0.000 0.451 46 R N -0.106 120.307 120.500 -0.145 0.000 2.105 46 R HA -0.223 4.105 4.340 -0.020 0.000 0.239 46 R C 2.392 178.654 176.300 -0.063 0.000 1.135 46 R CA 1.856 57.903 56.100 -0.088 0.000 0.967 46 R CB -0.308 29.949 30.300 -0.072 0.000 0.861 46 R HN 0.644 nan 8.270 nan 0.000 0.442 47 E N 0.755 120.918 120.200 -0.061 0.000 2.077 47 E HA -0.208 4.130 4.350 -0.020 0.000 0.193 47 E C 1.918 178.504 176.600 -0.023 0.000 0.989 47 E CA 0.866 57.246 56.400 -0.033 0.000 0.800 47 E CB -0.008 29.677 29.700 -0.024 0.000 0.746 47 E HN 0.121 nan 8.360 nan 0.000 0.452 48 L N 1.165 122.368 121.223 -0.032 0.000 2.013 48 L HA -0.176 4.152 4.340 -0.020 0.000 0.212 48 L C 2.245 179.098 176.870 -0.029 0.000 1.073 48 L CA 2.415 57.245 54.840 -0.017 0.000 0.753 48 L CB -0.906 41.137 42.059 -0.027 0.000 0.890 48 L HN 0.163 nan 8.230 nan 0.000 0.432 49 A N -1.422 121.371 122.820 -0.046 0.000 2.131 49 A HA -0.200 4.108 4.320 -0.020 0.000 0.220 49 A C 2.024 179.592 177.584 -0.027 0.000 1.158 49 A CA 1.500 53.511 52.037 -0.043 0.000 0.665 49 A CB -0.509 18.463 19.000 -0.048 0.000 0.795 49 A HN 0.666 nan 8.150 nan 0.000 0.460 50 Q N -0.940 118.849 119.800 -0.018 0.000 2.403 50 Q HA 0.255 4.583 4.340 -0.020 0.000 0.203 50 Q C 0.645 176.647 176.000 0.003 0.000 0.932 50 Q CA 0.777 56.576 55.803 -0.008 0.000 0.945 50 Q CB -0.056 28.679 28.738 -0.005 0.000 1.045 50 Q HN 0.913 nan 8.270 nan 0.000 0.511 51 G N 0.320 109.123 108.800 0.005 0.000 3.067 51 G HA2 -0.052 3.896 3.960 -0.020 0.000 0.686 51 G HA3 -0.052 3.896 3.960 -0.020 0.000 0.686 51 G C -0.559 174.364 174.900 0.040 0.000 1.119 51 G CA -0.313 44.799 45.100 0.019 0.000 0.790 51 G HN 0.291 nan 8.290 nan 0.000 0.605 52 V N -1.029 118.919 119.914 0.057 0.000 3.102 52 V HA 0.847 4.955 4.120 -0.020 0.000 0.312 52 V C 0.557 176.716 176.094 0.109 0.000 1.135 52 V CA -0.042 62.310 62.300 0.087 0.000 1.022 52 V CB 2.198 34.085 31.823 0.107 0.000 1.056 52 V HN 0.617 nan 8.190 nan 0.000 0.436 53 D N 0.620 121.098 120.400 0.131 0.000 2.197 53 D HA 0.234 4.862 4.640 -0.020 0.000 0.212 53 D C 0.453 176.845 176.300 0.154 0.000 0.963 53 D CA 1.198 55.292 54.000 0.158 0.000 0.864 53 D CB 0.505 41.446 40.800 0.234 0.000 1.009 53 D HN 0.405 nan 8.370 nan 0.000 0.479 54 L N 0.117 121.382 121.223 0.069 0.000 2.330 54 L HA 0.455 4.783 4.340 -0.020 0.000 0.271 54 L C -0.975 175.980 176.870 0.143 0.000 1.013 54 L CA -1.000 53.879 54.840 0.066 0.000 0.816 54 L CB 2.204 44.142 42.059 -0.203 0.000 1.287 54 L HN -0.142 nan 8.230 nan 0.000 0.435 55 F N 2.727 122.686 119.950 0.016 0.000 2.539 55 F HA 0.628 5.150 4.527 -0.009 0.000 0.318 55 F C -1.518 174.274 175.800 -0.014 0.000 1.135 55 F CA -0.629 57.370 58.000 -0.003 0.000 0.915 55 F CB 1.347 40.349 39.000 0.002 0.000 1.176 55 F HN 0.134 nan 8.300 nan 0.000 0.440 56 L N 6.108 126.863 121.223 -0.780 0.000 2.333 56 L HA 0.787 5.115 4.340 -0.020 0.000 0.280 56 L C -0.363 175.984 176.870 -0.872 0.000 1.004 56 L CA -0.526 53.951 54.840 -0.606 0.000 0.820 56 L CB 1.734 43.608 42.059 -0.308 0.000 1.247 56 L HN 0.763 nan 8.230 nan 0.000 0.416 57 A N 1.197 123.684 122.820 -0.556 0.000 2.304 57 A HA 0.641 4.949 4.320 -0.020 0.000 0.323 57 A C 0.707 178.206 177.584 -0.141 0.000 1.195 57 A CA 0.116 51.968 52.037 -0.308 0.000 0.826 57 A CB 0.816 19.792 19.000 -0.040 0.000 1.184 57 A HN 0.843 nan 8.150 nan 0.000 0.496 58 T N -1.342 113.165 114.554 -0.078 0.000 3.038 58 T HA 0.257 4.595 4.350 -0.020 0.000 0.244 58 T C 0.761 175.457 174.700 -0.006 0.000 1.016 58 T CA 1.068 63.145 62.100 -0.037 0.000 1.098 58 T CB -0.342 68.515 68.868 -0.019 0.000 0.954 58 T HN 1.061 nan 8.240 nan 0.000 0.469 59 T N -1.744 112.820 114.554 0.016 0.000 2.906 59 T HA 0.687 5.025 4.350 -0.020 0.000 0.295 59 T C 1.295 176.009 174.700 0.024 0.000 1.061 59 T CA -0.255 61.854 62.100 0.014 0.000 1.000 59 T CB 1.597 70.469 68.868 0.006 0.000 1.103 59 T HN 0.083 nan 8.240 nan 0.000 0.486 60 G N 0.432 109.238 108.800 0.009 0.000 2.394 60 G HA2 -0.064 3.884 3.960 -0.020 0.000 0.215 60 G HA3 -0.064 3.884 3.960 -0.020 0.000 0.215 60 G C 1.305 176.216 174.900 0.017 0.000 1.165 60 G CA 0.772 45.882 45.100 0.016 0.000 0.784 60 G HN 0.631 nan 8.290 nan 0.000 0.535 61 V N 1.590 121.495 119.914 -0.016 0.000 2.343 61 V HA -0.065 4.043 4.120 -0.020 0.000 0.247 61 V C 3.130 179.229 176.094 0.007 0.000 1.051 61 V CA 2.005 64.281 62.300 -0.041 0.000 1.036 61 V CB -0.948 30.790 31.823 -0.142 0.000 0.654 61 V HN 0.429 nan 8.190 nan 0.000 0.451 62 G N -0.308 108.511 108.800 0.032 0.000 2.418 62 G HA2 -0.210 3.738 3.960 -0.020 0.000 0.217 62 G HA3 -0.210 3.738 3.960 -0.020 0.000 0.217 62 G C 1.690 176.701 174.900 0.185 0.000 1.158 62 G CA 1.220 46.419 45.100 0.164 0.000 0.771 62 G HN 0.361 nan 8.290 nan 0.000 0.545 63 V N 0.754 120.757 119.914 0.149 0.000 2.255 63 V HA -0.234 3.874 4.120 -0.020 0.000 0.247 63 V C 2.951 179.122 176.094 0.127 0.000 1.051 63 V CA 2.319 64.721 62.300 0.169 0.000 1.018 63 V CB -0.551 31.358 31.823 0.142 0.000 0.641 63 V HN 0.328 nan 8.190 nan 0.000 0.445 64 R N -0.168 120.388 120.500 0.092 0.000 2.096 64 R HA -0.212 4.116 4.340 -0.020 0.000 0.240 64 R C 2.071 178.433 176.300 0.103 0.000 1.139 64 R CA 2.061 58.207 56.100 0.076 0.000 0.952 64 R CB -0.511 29.821 30.300 0.054 0.000 0.854 64 R HN 0.529 nan 8.270 nan 0.000 0.436 65 D N 0.353 120.838 120.400 0.143 0.000 2.144 65 D HA -0.126 4.502 4.640 -0.020 0.000 0.200 65 D C 1.748 178.168 176.300 0.199 0.000 0.978 65 D CA 0.654 54.767 54.000 0.189 0.000 0.833 65 D CB -0.171 40.800 40.800 0.286 0.000 0.961 65 D HN 0.042 nan 8.370 nan 0.000 0.470 66 L N 0.445 121.795 121.223 0.211 0.000 2.046 66 L HA -0.098 4.230 4.340 -0.020 0.000 0.208 66 L C 2.005 178.946 176.870 0.119 0.000 1.077 66 L CA 1.465 56.434 54.840 0.215 0.000 0.747 66 L CB -0.538 41.663 42.059 0.235 0.000 0.896 66 L HN 0.022 nan 8.230 nan 0.000 0.432 67 L N -0.704 120.567 121.223 0.081 0.000 2.083 67 L HA -0.156 4.172 4.340 -0.020 0.000 0.209 67 L C 2.640 179.535 176.870 0.043 0.000 1.083 67 L CA 0.972 55.832 54.840 0.033 0.000 0.752 67 L CB -0.755 41.314 42.059 0.017 0.000 0.899 67 L HN 0.284 nan 8.230 nan 0.000 0.433 68 E N 0.336 120.577 120.200 0.069 0.000 2.110 68 E HA -0.194 4.144 4.350 -0.020 0.000 0.193 68 E C 2.306 178.951 176.600 0.074 0.000 0.988 68 E CA 1.384 57.826 56.400 0.069 0.000 0.804 68 E CB -0.234 29.517 29.700 0.084 0.000 0.745 68 E HN 0.471 nan 8.360 nan 0.000 0.458 69 A N 1.020 123.902 122.820 0.104 0.000 1.933 69 A HA -0.058 4.250 4.320 -0.020 0.000 0.218 69 A C 2.476 180.083 177.584 0.038 0.000 1.175 69 A CA 1.815 53.915 52.037 0.106 0.000 0.628 69 A CB -0.963 18.161 19.000 0.206 0.000 0.814 69 A HN 0.333 nan 8.150 nan 0.000 0.444 70 G N -0.113 108.698 108.800 0.017 0.000 2.418 70 G HA2 -0.214 3.734 3.960 -0.020 0.000 0.217 70 G HA3 -0.214 3.734 3.960 -0.020 0.000 0.217 70 G C 1.660 176.555 174.900 -0.008 0.000 1.158 70 G CA 1.044 46.134 45.100 -0.017 0.000 0.771 70 G HN 0.586 nan 8.290 nan 0.000 0.545 71 K N 0.714 121.118 120.400 0.006 0.000 2.026 71 K HA 0.021 4.329 4.320 -0.020 0.000 0.208 71 K C 2.912 179.519 176.600 0.012 0.000 1.048 71 K CA 1.082 57.374 56.287 0.008 0.000 0.929 71 K CB -0.276 32.232 32.500 0.014 0.000 0.713 71 K HN 0.254 nan 8.250 nan 0.000 0.439 72 A N 1.292 124.126 122.820 0.022 0.000 1.972 72 A HA -0.104 4.204 4.320 -0.020 0.000 0.219 72 A C 1.956 179.548 177.584 0.012 0.000 1.169 72 A CA 1.250 53.301 52.037 0.024 0.000 0.635 72 A CB -0.478 18.547 19.000 0.041 0.000 0.810 72 A HN 0.187 nan 8.150 nan 0.000 0.446 73 L N -1.058 120.166 121.223 0.002 0.000 2.591 73 L HA 0.206 4.534 4.340 -0.020 0.000 0.228 73 L C 1.525 178.387 176.870 -0.014 0.000 1.133 73 L CA 0.413 55.245 54.840 -0.012 0.000 0.880 73 L CB -0.209 41.831 42.059 -0.032 0.000 1.033 73 L HN 0.536 nan 8.230 nan 0.000 0.450 74 G N 1.032 109.827 108.800 -0.009 0.000 2.249 74 G HA2 -0.277 3.671 3.960 -0.020 0.000 0.273 74 G HA3 -0.277 3.671 3.960 -0.020 0.000 0.273 74 G C -0.032 174.858 174.900 -0.016 0.000 1.036 74 G CA 0.154 45.248 45.100 -0.010 0.000 0.824 74 G HN 0.266 nan 8.290 nan 0.000 0.504 75 L N -0.711 120.499 121.223 -0.022 0.000 2.334 75 L HA 0.627 4.955 4.340 -0.020 0.000 0.270 75 L C 0.089 176.941 176.870 -0.030 0.000 1.018 75 L CA -1.144 53.678 54.840 -0.029 0.000 0.811 75 L CB 1.475 43.509 42.059 -0.042 0.000 1.271 75 L HN 0.133 nan 8.230 nan 0.000 0.443 76 D N 1.005 121.386 120.400 -0.032 0.000 2.396 76 D HA 0.287 4.915 4.640 -0.020 0.000 0.225 76 D C 0.380 176.651 176.300 -0.048 0.000 1.121 76 D CA -0.084 53.895 54.000 -0.035 0.000 0.853 76 D CB 0.884 41.668 40.800 -0.028 0.000 1.043 76 D HN 0.389 nan 8.370 nan 0.000 0.500 77 L N 2.629 123.816 121.223 -0.060 0.000 2.354 77 L HA 0.137 4.465 4.340 -0.020 0.000 0.212 77 L C 1.954 178.759 176.870 -0.108 0.000 1.091 77 L CA 0.170 54.956 54.840 -0.090 0.000 0.828 77 L CB -0.006 41.992 42.059 -0.102 0.000 0.973 77 L HN 0.450 nan 8.230 nan 0.000 0.461 78 E N 0.618 120.768 120.200 -0.084 0.000 2.150 78 E HA -0.137 4.201 4.350 -0.020 0.000 0.193 78 E C 2.132 178.691 176.600 -0.068 0.000 0.985 78 E CA 1.039 57.388 56.400 -0.084 0.000 0.814 78 E CB -0.087 29.577 29.700 -0.060 0.000 0.752 78 E HN 0.528 nan 8.360 nan 0.000 0.466 79 G N 2.243 111.012 108.800 -0.051 0.000 2.453 79 G HA2 -0.205 3.743 3.960 -0.020 0.000 0.215 79 G HA3 -0.205 3.743 3.960 -0.020 0.000 0.215 79 G C -0.803 174.077 174.900 -0.033 0.000 1.201 79 G CA 0.524 45.604 45.100 -0.034 0.000 0.784 79 G HN 0.222 nan 8.290 nan 0.000 0.545 80 P HA -0.043 nan 4.420 nan 0.000 0.215 80 P C 2.062 179.330 177.300 -0.053 0.000 1.153 80 P CA 0.763 63.841 63.100 -0.037 0.000 0.853 80 P CB -0.144 31.527 31.700 -0.048 0.000 0.788 81 L N -1.266 119.886 121.223 -0.118 0.000 2.141 81 L HA -0.135 4.193 4.340 -0.020 0.000 0.209 81 L C 2.435 179.257 176.870 -0.079 0.000 1.094 81 L CA 1.335 56.067 54.840 -0.180 0.000 0.763 81 L CB -1.063 40.793 42.059 -0.338 0.000 0.908 81 L HN -0.052 nan 8.230 nan 0.000 0.437 82 A N 0.008 122.800 122.820 -0.048 0.000 1.972 82 A HA -0.184 4.124 4.320 -0.020 0.000 0.219 82 A C 2.291 179.904 177.584 0.048 0.000 1.169 82 A CA 1.467 53.502 52.037 -0.003 0.000 0.635 82 A CB -0.221 18.775 19.000 -0.007 0.000 0.810 82 A HN 0.332 nan 8.150 nan 0.000 0.446 83 K N -0.443 119.982 120.400 0.041 0.000 2.314 83 K HA 0.271 4.579 4.320 -0.020 0.000 0.198 83 K C 0.923 177.586 176.600 0.105 0.000 1.045 83 K CA 0.361 56.687 56.287 0.065 0.000 0.988 83 K CB -0.101 32.425 32.500 0.044 0.000 0.783 83 K HN 0.444 nan 8.250 nan 0.000 0.484 84 A N 1.431 124.317 122.820 0.110 0.000 2.406 84 A HA 0.128 4.436 4.320 -0.020 0.000 0.243 84 A C -0.522 177.218 177.584 0.261 0.000 1.082 84 A CA -0.233 51.906 52.037 0.170 0.000 0.786 84 A CB -0.065 19.031 19.000 0.160 0.000 1.029 84 A HN 0.237 nan 8.150 nan 0.000 0.495 85 F N 1.673 121.702 119.950 0.132 0.000 2.424 85 F HA 0.449 4.960 4.527 -0.027 0.000 0.356 85 F C 0.648 176.604 175.800 0.260 0.000 1.110 85 F CA -0.104 57.993 58.000 0.161 0.000 1.161 85 F CB 0.575 39.597 39.000 0.037 0.000 1.115 85 F HN 0.526 nan 8.300 nan 0.000 0.507 86 R N 6.677 127.144 120.500 -0.055 0.000 2.393 86 R HA 0.615 4.943 4.340 -0.020 0.000 0.310 86 R C -1.571 174.594 176.300 -0.226 0.000 0.968 86 R CA -0.982 55.087 56.100 -0.051 0.000 0.867 86 R CB 1.592 31.861 30.300 -0.052 0.000 1.124 86 R HN 0.542 nan 8.270 nan 0.000 0.450 87 L N 1.768 122.930 121.223 -0.103 0.000 2.346 87 L HA 0.639 4.967 4.340 -0.020 0.000 0.274 87 L C -0.258 176.555 176.870 -0.095 0.000 1.007 87 L CA -0.508 54.275 54.840 -0.096 0.000 0.818 87 L CB 2.077 44.116 42.059 -0.033 0.000 1.284 87 L HN 0.697 nan 8.230 nan 0.000 0.424 88 A N 2.297 125.073 122.820 -0.073 0.000 2.303 88 A HA 0.523 4.831 4.320 -0.020 0.000 0.320 88 A C 0.913 178.468 177.584 -0.047 0.000 1.192 88 A CA -0.561 51.441 52.037 -0.058 0.000 0.821 88 A CB 0.894 19.869 19.000 -0.042 0.000 1.188 88 A HN 0.868 nan 8.150 nan 0.000 0.492 89 R N 2.074 122.544 120.500 -0.050 0.000 2.096 89 R HA 0.002 4.330 4.340 -0.020 0.000 0.235 89 R C 0.837 177.123 176.300 -0.023 0.000 1.127 89 R CA 1.789 57.867 56.100 -0.036 0.000 0.968 89 R CB 0.074 30.352 30.300 -0.037 0.000 0.861 89 R HN 0.854 nan 8.270 nan 0.000 0.440 90 G N -2.825 105.962 108.800 -0.021 0.000 2.827 90 G HA2 0.469 4.417 3.960 -0.020 0.000 0.296 90 G HA3 0.469 4.417 3.960 -0.020 0.000 0.296 90 G C -0.165 174.727 174.900 -0.013 0.000 1.362 90 G CA -0.076 45.015 45.100 -0.014 0.000 0.809 90 G HN 0.119 nan 8.290 nan 0.000 0.522 91 A N -0.489 122.326 122.820 -0.009 0.000 1.968 91 A HA 0.095 4.403 4.320 -0.020 0.000 0.217 91 A C 2.107 179.687 177.584 -0.006 0.000 1.169 91 A CA 1.826 53.858 52.037 -0.008 0.000 0.638 91 A CB -0.320 18.677 19.000 -0.006 0.000 0.812 91 A HN 0.539 nan 8.150 nan 0.000 0.446 92 K N -0.260 120.137 120.400 -0.005 0.000 2.025 92 K HA -0.010 4.298 4.320 -0.020 0.000 0.207 92 K C 2.357 178.958 176.600 0.002 0.000 1.049 92 K CA 1.041 57.327 56.287 -0.002 0.000 0.933 92 K CB -0.310 32.188 32.500 -0.004 0.000 0.714 92 K HN 0.407 nan 8.250 nan 0.000 0.438 93 A N 1.663 124.484 122.820 0.002 0.000 1.908 93 A HA -0.155 4.153 4.320 -0.020 0.000 0.218 93 A C 2.375 179.965 177.584 0.010 0.000 1.181 93 A CA 1.969 54.013 52.037 0.011 0.000 0.627 93 A CB -0.694 18.306 19.000 -0.000 0.000 0.818 93 A HN 0.348 nan 8.150 nan 0.000 0.445 94 A N -0.296 122.520 122.820 -0.006 0.000 1.877 94 A HA -0.169 4.139 4.320 -0.020 0.000 0.216 94 A C 2.266 179.842 177.584 -0.014 0.000 1.186 94 A CA 1.761 53.788 52.037 -0.017 0.000 0.620 94 A CB -0.552 18.434 19.000 -0.025 0.000 0.822 94 A HN 0.568 nan 8.150 nan 0.000 0.443 95 R N -0.265 120.231 120.500 -0.008 0.000 2.083 95 R HA -0.151 4.177 4.340 -0.020 0.000 0.237 95 R C 2.278 178.577 176.300 -0.002 0.000 1.137 95 R CA 1.659 57.755 56.100 -0.006 0.000 0.951 95 R CB -0.468 29.831 30.300 -0.003 0.000 0.851 95 R HN 0.428 nan 8.270 nan 0.000 0.434 96 A N 1.205 124.029 122.820 0.007 0.000 1.902 96 A HA -0.137 4.171 4.320 -0.020 0.000 0.217 96 A C 2.264 179.856 177.584 0.014 0.000 1.181 96 A CA 1.315 53.362 52.037 0.016 0.000 0.623 96 A CB -0.564 18.454 19.000 0.031 0.000 0.818 96 A HN 0.364 nan 8.150 nan 0.000 0.443 97 L N -0.703 120.529 121.223 0.016 0.000 2.017 97 L HA -0.235 4.093 4.340 -0.020 0.000 0.208 97 L C 2.649 179.503 176.870 -0.027 0.000 1.073 97 L CA 1.895 56.736 54.840 0.001 0.000 0.745 97 L CB -0.495 41.567 42.059 0.005 0.000 0.894 97 L HN 0.377 nan 8.230 nan 0.000 0.432 98 K N 0.145 120.527 120.400 -0.030 0.000 2.032 98 K HA -0.224 4.084 4.320 -0.020 0.000 0.209 98 K C 1.932 178.518 176.600 -0.024 0.000 1.048 98 K CA 1.716 57.983 56.287 -0.034 0.000 0.927 98 K CB -0.202 32.281 32.500 -0.029 0.000 0.712 98 K HN 0.365 nan 8.250 nan 0.000 0.441 99 E N 0.134 120.326 120.200 -0.014 0.000 2.265 99 E HA -0.135 4.203 4.350 -0.020 0.000 0.196 99 E C 1.470 178.063 176.600 -0.011 0.000 0.996 99 E CA 0.796 57.190 56.400 -0.009 0.000 0.832 99 E CB 0.033 29.732 29.700 -0.003 0.000 0.756 99 E HN 0.321 nan 8.360 nan 0.000 0.491 100 A N 0.100 122.910 122.820 -0.016 0.000 2.275 100 A HA 0.325 4.633 4.320 -0.020 0.000 0.212 100 A C 1.570 179.135 177.584 -0.030 0.000 1.201 100 A CA 0.572 52.596 52.037 -0.022 0.000 0.843 100 A CB -0.148 18.836 19.000 -0.026 0.000 0.873 100 A HN 0.276 nan 8.150 nan 0.000 0.492 101 G N -1.004 107.778 108.800 -0.030 0.000 2.147 101 G HA2 -0.205 3.743 3.960 -0.020 0.000 0.244 101 G HA3 -0.205 3.743 3.960 -0.020 0.000 0.244 101 G C 0.112 174.985 174.900 -0.046 0.000 1.005 101 G CA 0.433 45.513 45.100 -0.032 0.000 0.713 101 G HN 0.628 nan 8.290 nan 0.000 0.515 102 L N 1.002 122.188 121.223 -0.061 0.000 2.960 102 L HA 0.287 4.615 4.340 -0.020 0.000 0.274 102 L C -2.014 174.782 176.870 -0.124 0.000 1.327 102 L CA -1.869 52.917 54.840 -0.089 0.000 0.860 102 L CB 1.213 43.215 42.059 -0.094 0.000 1.239 102 L HN -0.045 nan 8.230 nan 0.000 0.551 103 P HA 0.096 nan 4.420 nan 0.000 0.266 103 P C -2.467 174.649 177.300 -0.307 0.000 1.195 103 P CA -0.840 62.164 63.100 -0.159 0.000 0.768 103 P CB -0.168 31.460 31.700 -0.119 0.000 0.838 104 P HA 0.126 nan 4.420 nan 0.000 0.274 104 P C 0.212 177.247 177.300 -0.442 0.000 1.237 104 P CA 0.017 62.907 63.100 -0.350 0.000 0.793 104 P CB 0.573 32.171 31.700 -0.170 0.000 0.977 105 H N -0.009 118.881 119.070 -0.300 0.000 2.547 105 H HA 0.394 4.936 4.556 -0.022 0.000 0.272 105 H C 0.602 175.812 175.328 -0.197 0.000 0.971 105 H CA 0.415 56.267 56.048 -0.327 0.000 1.245 105 H CB 0.399 29.730 29.762 -0.717 0.000 1.440 105 H HN 0.509 nan 8.280 nan 0.000 0.540 106 A N 0.673 123.432 122.820 -0.102 0.000 2.515 106 A HA 0.622 4.930 4.320 -0.020 0.000 0.298 106 A C -1.427 176.140 177.584 -0.028 0.000 1.059 106 A CA -0.596 51.438 52.037 -0.004 0.000 0.698 106 A CB 1.579 20.631 19.000 0.087 0.000 1.289 106 A HN 0.013 nan 8.150 nan 0.000 0.404 107 V N 1.241 121.150 119.914 -0.007 0.000 2.686 107 V HA 0.726 4.834 4.120 -0.020 0.000 0.306 107 V C 0.840 176.932 176.094 -0.003 0.000 1.065 107 V CA 0.003 62.294 62.300 -0.015 0.000 0.894 107 V CB 1.638 33.449 31.823 -0.019 0.000 1.004 107 V HN 1.343 nan 8.190 nan 0.000 0.424 108 G N 1.754 110.549 108.800 -0.008 0.000 2.543 108 G HA2 0.434 4.382 3.960 -0.020 0.000 0.267 108 G HA3 0.434 4.382 3.960 -0.020 0.000 0.267 108 G C 0.095 174.991 174.900 -0.007 0.000 1.406 108 G CA 0.306 45.404 45.100 -0.005 0.000 1.048 108 G HN 0.814 nan 8.290 nan 0.000 0.548 109 D N -2.839 117.557 120.400 -0.008 0.000 2.424 109 D HA 0.303 4.931 4.640 -0.020 0.000 0.220 109 D C 1.334 177.628 176.300 -0.010 0.000 1.150 109 D CA 0.518 54.514 54.000 -0.008 0.000 0.831 109 D CB 0.171 40.966 40.800 -0.008 0.000 0.981 109 D HN 1.099 nan 8.370 nan 0.000 0.500 110 G N 0.023 108.815 108.800 -0.012 0.000 2.195 110 G HA2 -0.213 3.735 3.960 -0.020 0.000 0.224 110 G HA3 -0.213 3.735 3.960 -0.020 0.000 0.224 110 G C 0.371 175.262 174.900 -0.015 0.000 0.990 110 G CA 0.196 45.288 45.100 -0.013 0.000 0.639 110 G HN 0.833 nan 8.290 nan 0.000 0.514 111 T N -1.874 112.670 114.554 -0.016 0.000 2.855 111 T HA 0.715 5.053 4.350 -0.020 0.000 0.281 111 T C 1.361 176.050 174.700 -0.018 0.000 1.007 111 T CA 0.702 62.791 62.100 -0.018 0.000 1.009 111 T CB 1.896 70.752 68.868 -0.020 0.000 0.983 111 T HN 0.259 nan 8.240 nan 0.000 0.455 112 S N 1.667 117.356 115.700 -0.020 0.000 2.374 112 S HA -0.157 4.300 4.470 -0.020 0.000 0.227 112 S C 1.875 176.465 174.600 -0.017 0.000 1.037 112 S CA 1.543 59.731 58.200 -0.020 0.000 1.024 112 S CB -0.435 62.754 63.200 -0.020 0.000 0.861 112 S HN 0.871 nan 8.310 nan 0.000 0.456 113 K N 1.369 121.758 120.400 -0.019 0.000 2.152 113 K HA -0.127 4.181 4.320 -0.020 0.000 0.206 113 K C 2.182 178.776 176.600 -0.011 0.000 1.048 113 K CA 1.532 57.809 56.287 -0.017 0.000 0.933 113 K CB -0.241 32.246 32.500 -0.022 0.000 0.721 113 K HN 0.484 nan 8.250 nan 0.000 0.447 114 S N 0.126 115.820 115.700 -0.010 0.000 2.507 114 S HA -0.063 4.395 4.470 -0.020 0.000 0.235 114 S C 1.752 176.353 174.600 0.002 0.000 0.988 114 S CA 0.595 58.792 58.200 -0.005 0.000 0.944 114 S CB -0.219 62.977 63.200 -0.006 0.000 0.762 114 S HN 0.309 nan 8.310 nan 0.000 0.526 115 L N 0.285 121.508 121.223 -0.001 0.000 2.375 115 L HA 0.188 4.516 4.340 -0.020 0.000 0.215 115 L C 2.350 179.230 176.870 0.016 0.000 1.108 115 L CA 0.276 55.120 54.840 0.006 0.000 0.830 115 L CB -0.437 41.618 42.059 -0.007 0.000 0.959 115 L HN 0.304 nan 8.230 nan 0.000 0.457 116 L N 0.533 121.762 121.223 0.010 0.000 1.978 116 L HA -0.219 4.109 4.340 -0.020 0.000 0.218 116 L C -0.176 176.707 176.870 0.022 0.000 1.075 116 L CA 1.853 56.701 54.840 0.013 0.000 0.767 116 L CB -1.841 40.221 42.059 0.005 0.000 0.890 116 L HN 0.268 nan 8.230 nan 0.000 0.434 117 P HA -0.112 nan 4.420 nan 0.000 0.226 117 P C 1.559 178.882 177.300 0.038 0.000 1.153 117 P CA 1.175 64.289 63.100 0.024 0.000 0.777 117 P CB 0.067 31.778 31.700 0.019 0.000 0.794 118 L N -2.104 119.149 121.223 0.050 0.000 2.529 118 L HA 0.110 4.438 4.340 -0.020 0.000 0.223 118 L C 0.913 177.848 176.870 0.110 0.000 1.113 118 L CA -0.085 54.805 54.840 0.084 0.000 0.861 118 L CB -0.443 41.668 42.059 0.087 0.000 1.012 118 L HN -0.067 nan 8.230 nan 0.000 0.461 119 L N 1.723 122.992 121.223 0.077 0.000 2.367 119 L HA 0.231 4.559 4.340 -0.020 0.000 0.275 119 L C -2.065 174.842 176.870 0.062 0.000 1.129 119 L CA -1.780 53.105 54.840 0.076 0.000 0.839 119 L CB 0.005 42.100 42.059 0.060 0.000 1.133 119 L HN -0.178 nan 8.230 nan 0.000 0.453 120 P HA 0.165 nan 4.420 nan 0.000 0.276 120 P C -1.310 176.083 177.300 0.154 0.000 1.252 120 P CA -0.566 62.544 63.100 0.016 0.000 0.802 120 P CB 0.551 32.179 31.700 -0.120 0.000 1.035 121 Q N 0.689 120.526 119.800 0.060 0.000 2.347 121 Q HA 0.647 4.975 4.340 -0.020 0.000 0.262 121 Q C 0.048 175.987 176.000 -0.101 0.000 0.980 121 Q CA -0.497 55.313 55.803 0.011 0.000 0.867 121 Q CB 1.872 30.599 28.738 -0.019 0.000 1.242 121 Q HN 0.658 nan 8.270 nan 0.000 0.453 122 G N 1.640 110.238 108.800 -0.336 0.000 2.753 122 G HA2 0.553 4.501 3.960 -0.020 0.000 0.303 122 G HA3 0.553 4.501 3.960 -0.020 0.000 0.303 122 G C -1.182 173.312 174.900 -0.676 0.000 1.242 122 G CA -0.556 44.292 45.100 -0.420 0.000 0.810 122 G HN 0.252 nan 8.290 nan 0.000 0.515 123 R N -0.882 119.325 120.500 -0.489 0.000 2.854 123 R HA 0.858 5.186 4.340 -0.020 0.000 0.271 123 R C 0.280 176.472 176.300 -0.179 0.000 0.994 123 R CA 0.292 56.174 56.100 -0.363 0.000 0.945 123 R CB 1.086 31.284 30.300 -0.169 0.000 1.194 123 R HN 1.947 nan 8.270 nan 0.000 0.476 124 G N -0.291 108.486 108.800 -0.037 0.000 2.297 124 G HA2 -0.121 3.827 3.960 -0.020 0.000 0.209 124 G HA3 -0.121 3.827 3.960 -0.020 0.000 0.209 124 G C -1.645 173.401 174.900 0.243 0.000 1.267 124 G CA -0.612 44.563 45.100 0.126 0.000 1.127 124 G HN 0.363 nan 8.290 nan 0.000 0.498 125 V N 0.919 120.970 119.914 0.229 0.000 2.398 125 V HA 0.728 4.836 4.120 -0.020 0.000 0.286 125 V C 0.713 176.896 176.094 0.148 0.000 1.026 125 V CA 0.090 62.496 62.300 0.178 0.000 0.868 125 V CB 1.101 32.988 31.823 0.108 0.000 0.982 125 V HN 1.925 nan 8.190 nan 0.000 0.443 126 A N 4.031 126.898 122.820 0.079 0.000 2.256 126 A HA 0.824 5.132 4.320 -0.020 0.000 0.317 126 A C 0.296 177.882 177.584 0.003 0.000 1.318 126 A CA -0.365 51.633 52.037 -0.066 0.000 0.894 126 A CB 0.664 19.511 19.000 -0.254 0.000 1.165 126 A HN 1.241 nan 8.150 nan 0.000 0.525 127 A N 2.415 125.269 122.820 0.056 0.000 2.362 127 A HA 0.555 4.863 4.320 -0.020 0.000 0.276 127 A C -0.462 177.102 177.584 -0.033 0.000 1.153 127 A CA -0.220 51.877 52.037 0.100 0.000 0.813 127 A CB 0.095 19.262 19.000 0.279 0.000 1.081 127 A HN 1.404 nan 8.150 nan 0.000 0.507 128 L N 2.777 123.976 121.223 -0.041 0.000 2.316 128 L HA 0.324 4.652 4.340 -0.020 0.000 0.280 128 L C -0.011 176.815 176.870 -0.073 0.000 1.006 128 L CA -0.202 54.562 54.840 -0.127 0.000 0.836 128 L CB 1.528 43.545 42.059 -0.070 0.000 1.221 128 L HN 0.785 nan 8.230 nan 0.000 0.418 129 Q N 5.435 125.128 119.800 -0.179 0.000 2.288 129 Q HA 0.431 4.759 4.340 -0.020 0.000 0.258 129 Q C -1.577 174.434 176.000 0.017 0.000 0.957 129 Q CA 0.066 55.868 55.803 -0.001 0.000 0.919 129 Q CB 0.915 29.678 28.738 0.043 0.000 1.185 129 Q HN 0.844 nan 8.270 nan 0.000 0.408 130 L N 3.305 124.577 121.223 0.081 0.000 2.194 130 L HA 0.468 4.796 4.340 -0.020 0.000 0.248 130 L C -0.273 176.681 176.870 0.140 0.000 1.071 130 L CA -0.694 54.195 54.840 0.082 0.000 0.901 130 L CB 1.157 43.242 42.059 0.043 0.000 1.497 130 L HN 0.714 nan 8.230 nan 0.000 0.442 131 Y N -0.658 119.637 120.300 -0.008 0.000 3.280 131 Y HA 0.371 4.908 4.550 -0.022 0.000 0.195 131 Y C 1.360 177.196 175.900 -0.107 0.000 0.916 131 Y CA 0.663 58.749 58.100 -0.022 0.000 1.655 131 Y CB 0.696 39.184 38.460 0.046 0.000 1.472 131 Y HN 0.449 nan 8.280 nan 0.000 0.384 132 G N 0.523 109.270 108.800 -0.088 0.000 3.342 132 G HA2 0.180 4.128 3.960 -0.020 0.000 0.252 132 G HA3 0.180 4.128 3.960 -0.020 0.000 0.252 132 G C -0.599 174.214 174.900 -0.144 0.000 1.011 132 G CA -0.081 44.706 45.100 -0.521 0.000 0.869 132 G HN 0.247 nan 8.290 nan 0.000 0.514 133 K N 0.535 120.974 120.400 0.066 0.000 2.501 133 K HA 0.647 4.955 4.320 -0.020 0.000 0.252 133 K C -3.369 173.271 176.600 0.066 0.000 0.934 133 K CA -1.692 54.661 56.287 0.111 0.000 0.797 133 K CB 2.905 35.509 32.500 0.173 0.000 1.270 133 K HN -0.214 nan 8.250 nan 0.000 0.431 134 P HA 0.116 nan 4.420 nan 0.000 0.272 134 P C -0.942 176.378 177.300 0.034 0.000 1.223 134 P CA -0.420 62.703 63.100 0.039 0.000 0.784 134 P CB 0.478 32.203 31.700 0.041 0.000 0.923 135 L N 3.642 124.877 121.223 0.021 0.000 2.495 135 L HA 0.272 4.600 4.340 -0.020 0.000 0.248 135 L C -1.763 175.110 176.870 0.006 0.000 1.229 135 L CA -1.558 53.289 54.840 0.011 0.000 0.942 135 L CB 1.561 43.622 42.059 0.002 0.000 1.242 135 L HN 0.232 nan 8.230 nan 0.000 0.484 136 P HA -0.192 nan 4.420 nan 0.000 0.215 136 P C 1.723 179.022 177.300 -0.001 0.000 1.153 136 P CA 0.840 63.944 63.100 0.006 0.000 0.853 136 P CB 0.491 32.195 31.700 0.007 0.000 0.788 137 L N -0.932 120.287 121.223 -0.008 0.000 1.971 137 L HA -0.190 4.138 4.340 -0.020 0.000 0.215 137 L C 2.239 179.106 176.870 -0.006 0.000 1.072 137 L CA 1.868 56.701 54.840 -0.012 0.000 0.758 137 L CB -1.425 40.623 42.059 -0.019 0.000 0.889 137 L HN -0.120 nan 8.230 nan 0.000 0.433 138 L N -0.633 120.585 121.223 -0.008 0.000 2.093 138 L HA -0.178 4.150 4.340 -0.020 0.000 0.208 138 L C 2.379 179.247 176.870 -0.003 0.000 1.085 138 L CA 1.675 56.510 54.840 -0.009 0.000 0.755 138 L CB -0.619 41.429 42.059 -0.019 0.000 0.904 138 L HN 0.388 nan 8.230 nan 0.000 0.435 139 E N -0.853 119.348 120.200 0.001 0.000 2.047 139 E HA -0.175 4.163 4.350 -0.020 0.000 0.191 139 E C 1.822 178.434 176.600 0.020 0.000 0.987 139 E CA 1.148 57.554 56.400 0.010 0.000 0.799 139 E CB -0.114 29.594 29.700 0.012 0.000 0.752 139 E HN 0.527 nan 8.360 nan 0.000 0.449 140 N N 0.911 119.620 118.700 0.016 0.000 2.142 140 N HA -0.107 4.621 4.740 -0.020 0.000 0.186 140 N C 1.785 177.310 175.510 0.024 0.000 1.023 140 N CA 1.152 54.213 53.050 0.018 0.000 0.852 140 N CB -0.352 38.141 38.487 0.009 0.000 0.998 140 N HN 0.099 nan 8.380 nan 0.000 0.424 141 A N 1.534 124.366 122.820 0.020 0.000 1.948 141 A HA -0.116 4.192 4.320 -0.020 0.000 0.220 141 A C 2.391 180.008 177.584 0.054 0.000 1.177 141 A CA 1.086 53.139 52.037 0.028 0.000 0.636 141 A CB -0.775 18.235 19.000 0.017 0.000 0.815 141 A HN 0.214 nan 8.150 nan 0.000 0.449 142 L N -1.101 120.156 121.223 0.058 0.000 2.027 142 L HA -0.160 4.168 4.340 -0.020 0.000 0.206 142 L C 3.139 180.105 176.870 0.161 0.000 1.074 142 L CA 1.023 55.926 54.840 0.106 0.000 0.745 142 L CB -0.557 41.532 42.059 0.050 0.000 0.898 142 L HN 0.433 nan 8.230 nan 0.000 0.433 143 A N -0.232 122.647 122.820 0.098 0.000 1.908 143 A HA -0.256 4.052 4.320 -0.020 0.000 0.218 143 A C 2.151 179.767 177.584 0.053 0.000 1.181 143 A CA 1.801 53.884 52.037 0.076 0.000 0.627 143 A CB -0.532 18.496 19.000 0.047 0.000 0.818 143 A HN 0.442 nan 8.150 nan 0.000 0.445 144 E N -0.665 119.562 120.200 0.045 0.000 2.097 144 E HA -0.213 4.125 4.350 -0.020 0.000 0.196 144 E C 1.918 178.535 176.600 0.027 0.000 1.000 144 E CA 1.119 57.536 56.400 0.028 0.000 0.804 144 E CB -0.119 29.596 29.700 0.025 0.000 0.740 144 E HN 0.339 nan 8.360 nan 0.000 0.454 145 R N -0.824 119.719 120.500 0.072 0.000 2.339 145 R HA 0.001 4.329 4.340 -0.020 0.000 0.199 145 R C 1.362 177.628 176.300 -0.057 0.000 1.018 145 R CA 0.887 57.032 56.100 0.075 0.000 1.036 145 R CB 0.194 30.629 30.300 0.224 0.000 0.899 145 R HN 0.387 nan 8.270 nan 0.000 0.473 146 G N -0.422 108.335 108.800 -0.072 0.000 2.184 146 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.206 146 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.206 146 G C -0.343 174.403 174.900 -0.257 0.000 0.995 146 G CA -0.454 44.523 45.100 -0.205 0.000 0.651 146 G HN 0.305 nan 8.290 nan 0.000 0.511 147 Y N 0.375 120.677 120.300 0.003 0.000 2.361 147 Y HA 0.656 5.194 4.550 -0.019 0.000 0.332 147 Y C 1.020 176.926 175.900 0.011 0.000 1.101 147 Y CA -0.921 57.184 58.100 0.010 0.000 1.137 147 Y CB 1.009 39.479 38.460 0.017 0.000 1.207 147 Y HN 0.030 nan 8.280 nan 0.000 0.463 148 R N 2.349 122.960 120.500 0.184 0.000 2.248 148 R HA 0.330 4.658 4.340 -0.020 0.000 0.328 148 R C -1.337 175.032 176.300 0.115 0.000 1.067 148 R CA -0.295 55.873 56.100 0.114 0.000 0.924 148 R CB 0.367 30.718 30.300 0.085 0.000 1.013 148 R HN 0.513 nan 8.270 nan 0.000 0.454 149 V N 6.631 126.594 119.914 0.083 0.000 2.461 149 V HA 0.109 4.217 4.120 -0.020 0.000 0.275 149 V C 0.030 176.153 176.094 0.048 0.000 1.047 149 V CA -0.511 61.825 62.300 0.059 0.000 0.955 149 V CB 1.176 33.024 31.823 0.043 0.000 0.988 149 V HN 0.538 nan 8.190 nan 0.000 0.471 150 L N 9.699 130.950 121.223 0.047 0.000 2.283 150 L HA 0.598 4.926 4.340 -0.020 0.000 0.281 150 L C -2.244 174.656 176.870 0.050 0.000 1.033 150 L CA -1.741 53.127 54.840 0.047 0.000 0.848 150 L CB 1.288 43.380 42.059 0.054 0.000 1.226 150 L HN 0.391 nan 8.230 nan 0.000 0.429 151 P HA 0.193 nan 4.420 nan 0.000 0.275 151 P C -1.017 176.343 177.300 0.100 0.000 1.228 151 P CA -0.095 63.040 63.100 0.059 0.000 0.786 151 P CB 1.107 32.836 31.700 0.049 0.000 0.927 152 L N 2.983 124.291 121.223 0.142 0.000 2.495 152 L HA 0.464 4.792 4.340 -0.020 0.000 0.248 152 L C 0.305 177.333 176.870 0.264 0.000 1.229 152 L CA 0.024 55.038 54.840 0.291 0.000 0.942 152 L CB 0.552 42.786 42.059 0.293 0.000 1.242 152 L HN 0.297 nan 8.230 nan 0.000 0.484 153 M N 3.770 123.450 119.600 0.135 0.000 2.044 153 M HA 0.382 4.850 4.480 -0.020 0.000 0.333 153 M C -1.806 174.201 176.300 -0.487 0.000 1.004 153 M CA -1.719 53.502 55.300 -0.131 0.000 0.954 153 M CB 2.150 34.706 32.600 -0.074 0.000 1.468 153 M HN 0.006 nan 8.290 nan 0.000 0.414 154 P HA -0.000 nan 4.420 nan 0.000 0.222 154 P C -0.803 175.745 177.300 -1.254 0.000 1.153 154 P CA 1.217 63.336 63.100 -1.635 0.000 0.798 154 P CB 0.199 30.829 31.700 -1.784 0.000 0.796 155 Y N -1.201 118.739 120.300 -0.599 0.000 2.609 155 Y HA 0.515 5.052 4.550 -0.022 0.000 0.342 155 Y C 0.692 176.381 175.900 -0.352 0.000 1.058 155 Y CA -1.229 56.597 58.100 -0.458 0.000 1.055 155 Y CB 1.779 39.888 38.460 -0.585 0.000 1.292 155 Y HN -0.455 nan 8.280 nan 0.000 0.476 156 R N 1.198 121.676 120.500 -0.037 0.000 2.393 156 R HA 0.349 4.677 4.340 -0.020 0.000 0.315 156 R C -1.274 175.038 176.300 0.021 0.000 0.952 156 R CA -0.958 55.125 56.100 -0.029 0.000 0.842 156 R CB 0.890 31.203 30.300 0.022 0.000 1.163 156 R HN 0.594 nan 8.270 nan 0.000 0.450 157 H N 3.307 122.476 119.070 0.165 0.000 2.848 157 H HA 0.156 4.698 4.556 -0.023 0.000 0.341 157 H C 0.042 175.525 175.328 0.259 0.000 1.060 157 H CA 0.336 56.525 56.048 0.235 0.000 1.444 157 H CB 0.813 30.770 29.762 0.325 0.000 1.446 157 H HN 0.305 nan 8.280 nan 0.000 0.583 158 L N 5.586 126.934 121.223 0.208 0.000 2.346 158 L HA 0.345 4.673 4.340 -0.020 0.000 0.274 158 L C -2.035 174.472 176.870 -0.605 0.000 1.007 158 L CA -2.059 52.711 54.840 -0.117 0.000 0.818 158 L CB 2.353 44.366 42.059 -0.076 0.000 1.284 158 L HN 0.419 nan 8.230 nan 0.000 0.424 159 P HA 0.011 nan 4.420 nan 0.000 0.272 159 P C -1.259 175.766 177.300 -0.458 0.000 1.240 159 P CA -0.252 62.142 63.100 -1.176 0.000 0.791 159 P CB 0.876 32.030 31.700 -0.910 0.000 0.978 160 D N 1.109 121.332 120.400 -0.295 0.000 2.485 160 D HA 0.215 4.843 4.640 -0.020 0.000 0.229 160 D C -1.752 174.471 176.300 -0.127 0.000 1.101 160 D CA -2.472 51.434 54.000 -0.157 0.000 0.906 160 D CB 0.462 41.205 40.800 -0.095 0.000 1.019 160 D HN -0.002 nan 8.370 nan 0.000 0.516 161 P HA -0.133 nan 4.420 nan 0.000 0.215 161 P C 0.861 178.124 177.300 -0.062 0.000 1.157 161 P CA 1.244 64.290 63.100 -0.091 0.000 0.874 161 P CB 0.424 32.079 31.700 -0.076 0.000 0.790 162 E N -0.943 119.228 120.200 -0.048 0.000 2.107 162 E HA -0.061 4.277 4.350 -0.020 0.000 0.191 162 E C 2.315 178.906 176.600 -0.015 0.000 0.982 162 E CA 1.088 57.470 56.400 -0.030 0.000 0.809 162 E CB -0.864 28.822 29.700 -0.024 0.000 0.756 162 E HN 0.248 nan 8.360 nan 0.000 0.459 163 G N 1.377 110.167 108.800 -0.016 0.000 2.422 163 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.218 163 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.218 163 G C 1.603 176.516 174.900 0.022 0.000 1.146 163 G CA 0.465 45.577 45.100 0.019 0.000 0.769 163 G HN 0.103 nan 8.290 nan 0.000 0.547 164 I N 0.378 120.929 120.570 -0.032 0.000 2.179 164 I HA -0.143 4.015 4.170 -0.020 0.000 0.242 164 I C 2.708 178.774 176.117 -0.086 0.000 1.088 164 I CA 0.730 61.991 61.300 -0.066 0.000 1.357 164 I CB -0.205 37.749 38.000 -0.078 0.000 1.051 164 I HN 0.121 nan 8.210 nan 0.000 0.409 165 L N 0.112 121.296 121.223 -0.064 0.000 2.046 165 L HA -0.213 4.115 4.340 -0.020 0.000 0.208 165 L C 2.794 179.631 176.870 -0.056 0.000 1.077 165 L CA 1.454 56.255 54.840 -0.064 0.000 0.747 165 L CB -0.609 41.424 42.059 -0.044 0.000 0.896 165 L HN 0.216 nan 8.230 nan 0.000 0.432 166 R N -0.450 120.045 120.500 -0.008 0.000 2.075 166 R HA -0.167 4.161 4.340 -0.020 0.000 0.232 166 R C 2.203 178.458 176.300 -0.074 0.000 1.126 166 R CA 1.121 57.248 56.100 0.045 0.000 0.963 166 R CB -0.500 29.909 30.300 0.181 0.000 0.858 166 R HN 0.173 nan 8.270 nan 0.000 0.435 167 L N 1.713 122.847 121.223 -0.149 0.000 2.017 167 L HA -0.177 4.151 4.340 -0.020 0.000 0.208 167 L C 2.243 178.865 176.870 -0.413 0.000 1.073 167 L CA 1.877 56.405 54.840 -0.519 0.000 0.745 167 L CB -0.677 41.176 42.059 -0.343 0.000 0.894 167 L HN 0.183 nan 8.230 nan 0.000 0.432 168 E N -0.456 119.585 120.200 -0.264 0.000 2.070 168 E HA -0.296 4.042 4.350 -0.020 0.000 0.197 168 E C 1.985 178.468 176.600 -0.196 0.000 1.004 168 E CA 1.858 58.118 56.400 -0.233 0.000 0.805 168 E CB -0.157 29.425 29.700 -0.197 0.000 0.744 168 E HN 0.687 nan 8.360 nan 0.000 0.451 169 E N 0.080 120.184 120.200 -0.159 0.000 2.058 169 E HA -0.224 4.114 4.350 -0.020 0.000 0.194 169 E C 2.085 178.601 176.600 -0.140 0.000 0.997 169 E CA 1.064 57.395 56.400 -0.115 0.000 0.801 169 E CB -0.214 29.445 29.700 -0.068 0.000 0.746 169 E HN 0.391 nan 8.360 nan 0.000 0.450 170 A N 0.859 123.547 122.820 -0.220 0.000 1.917 170 A HA -0.194 4.114 4.320 -0.020 0.000 0.219 170 A C 2.511 179.960 177.584 -0.225 0.000 1.182 170 A CA 1.523 53.408 52.037 -0.254 0.000 0.633 170 A CB -0.792 17.881 19.000 -0.545 0.000 0.819 170 A HN 0.137 nan 8.150 nan 0.000 0.448 171 V N 0.008 119.764 119.914 -0.262 0.000 2.295 171 V HA -0.247 3.861 4.120 -0.020 0.000 0.246 171 V C 2.558 178.582 176.094 -0.116 0.000 1.049 171 V CA 1.983 64.171 62.300 -0.187 0.000 1.024 171 V CB -0.715 30.989 31.823 -0.198 0.000 0.648 171 V HN 0.574 nan 8.190 nan 0.000 0.447 172 L N -0.634 120.522 121.223 -0.111 0.000 2.141 172 L HA -0.096 4.232 4.340 -0.020 0.000 0.209 172 L C 2.451 179.289 176.870 -0.053 0.000 1.094 172 L CA 1.369 56.167 54.840 -0.071 0.000 0.763 172 L CB -0.446 41.572 42.059 -0.069 0.000 0.908 172 L HN 0.219 nan 8.230 nan 0.000 0.437 173 R N -0.001 120.463 120.500 -0.059 0.000 2.320 173 R HA 0.104 4.432 4.340 -0.020 0.000 0.211 173 R C 1.106 177.388 176.300 -0.031 0.000 0.931 173 R CA 0.531 56.608 56.100 -0.038 0.000 1.071 173 R CB 0.137 30.417 30.300 -0.034 0.000 1.025 173 R HN 0.423 nan 8.270 nan 0.000 0.495 174 G N 1.534 110.310 108.800 -0.040 0.000 2.160 174 G HA2 -0.309 3.639 3.960 -0.020 0.000 0.251 174 G HA3 -0.309 3.639 3.960 -0.020 0.000 0.251 174 G C 0.372 175.259 174.900 -0.022 0.000 1.008 174 G CA 0.408 45.491 45.100 -0.028 0.000 0.724 174 G HN 0.466 nan 8.290 nan 0.000 0.514 175 E N -1.033 119.148 120.200 -0.032 0.000 2.481 175 E HA 0.291 4.629 4.350 -0.020 0.000 0.195 175 E C 1.097 177.696 176.600 -0.002 0.000 1.047 175 E CA 0.806 57.203 56.400 -0.006 0.000 0.867 175 E CB 0.476 30.182 29.700 0.011 0.000 0.858 175 E HN 0.940 nan 8.360 nan 0.000 0.513 176 V N -2.344 117.545 119.914 -0.041 0.000 2.876 176 V HA 0.316 4.424 4.120 -0.020 0.000 0.312 176 V C -0.211 175.859 176.094 -0.041 0.000 1.085 176 V CA -0.884 61.392 62.300 -0.040 0.000 0.945 176 V CB 2.259 34.021 31.823 -0.102 0.000 1.017 176 V HN -0.192 nan 8.190 nan 0.000 0.428 177 D N 2.128 122.513 120.400 -0.026 0.000 2.338 177 D HA 0.464 5.092 4.640 -0.020 0.000 0.208 177 D C 0.678 176.938 176.300 -0.068 0.000 0.997 177 D CA 1.463 55.447 54.000 -0.026 0.000 0.880 177 D CB 1.479 42.288 40.800 0.015 0.000 0.980 177 D HN 0.981 nan 8.370 nan 0.000 0.509 178 A N 0.476 123.232 122.820 -0.108 0.000 2.572 178 A HA 0.598 4.906 4.320 -0.020 0.000 0.295 178 A C -2.033 175.422 177.584 -0.215 0.000 1.072 178 A CA -0.583 51.328 52.037 -0.210 0.000 0.691 178 A CB 1.878 20.640 19.000 -0.396 0.000 1.291 178 A HN 0.041 nan 8.150 nan 0.000 0.404 179 L N 1.417 122.500 121.223 -0.235 0.000 2.441 179 L HA 0.796 5.124 4.340 -0.020 0.000 0.270 179 L C -0.131 176.512 176.870 -0.379 0.000 0.973 179 L CA -0.220 54.427 54.840 -0.322 0.000 0.842 179 L CB 1.304 43.159 42.059 -0.341 0.000 1.239 179 L HN 1.180 nan 8.230 nan 0.000 0.406 180 A N 4.886 127.476 122.820 -0.384 0.000 2.274 180 A HA 0.736 5.044 4.320 -0.020 0.000 0.309 180 A C -1.128 176.212 177.584 -0.406 0.000 1.226 180 A CA -0.180 51.715 52.037 -0.237 0.000 0.853 180 A CB -0.048 18.921 19.000 -0.052 0.000 1.146 180 A HN 0.572 nan 8.150 nan 0.000 0.518 181 F N 1.755 121.656 119.950 -0.082 0.000 2.458 181 F HA 0.436 4.955 4.527 -0.014 0.000 0.336 181 F C 1.080 176.840 175.800 -0.067 0.000 1.114 181 F CA -0.415 57.517 58.000 -0.114 0.000 0.987 181 F CB 2.351 41.310 39.000 -0.068 0.000 1.130 181 F HN 0.403 nan 8.300 nan 0.000 0.458 182 V N -0.288 119.662 119.914 0.060 0.000 3.477 182 V HA 0.763 4.871 4.120 -0.020 0.000 0.297 182 V C 0.179 176.290 176.094 0.029 0.000 1.433 182 V CA 0.141 62.479 62.300 0.064 0.000 1.052 182 V CB -0.116 31.761 31.823 0.089 0.000 0.895 182 V HN 0.710 nan 8.190 nan 0.000 0.438 183 A N -0.366 122.461 122.820 0.012 0.000 2.549 183 A HA 0.892 5.200 4.320 -0.020 0.000 0.297 183 A C 0.885 178.443 177.584 -0.043 0.000 1.061 183 A CA 0.031 52.050 52.037 -0.031 0.000 0.690 183 A CB 1.541 20.491 19.000 -0.082 0.000 1.287 183 A HN 0.844 nan 8.150 nan 0.000 0.402 184 A N 1.172 123.952 122.820 -0.066 0.000 1.978 184 A HA -0.097 4.211 4.320 -0.020 0.000 0.220 184 A C 1.775 179.279 177.584 -0.134 0.000 1.170 184 A CA 1.909 53.895 52.037 -0.085 0.000 0.636 184 A CB -0.655 18.306 19.000 -0.065 0.000 0.810 184 A HN 1.192 nan 8.150 nan 0.000 0.448 185 I N -0.694 119.752 120.570 -0.206 0.000 2.454 185 I HA -0.307 3.851 4.170 -0.020 0.000 0.254 185 I C 2.472 178.292 176.117 -0.496 0.000 1.156 185 I CA 1.430 62.468 61.300 -0.436 0.000 1.433 185 I CB -0.117 37.560 38.000 -0.538 0.000 1.082 185 I HN 0.450 nan 8.210 nan 0.000 0.432 186 Q N -0.460 119.228 119.800 -0.187 0.000 2.079 186 Q HA -0.166 4.162 4.340 -0.020 0.000 0.200 186 Q C 2.243 178.315 176.000 0.120 0.000 0.974 186 Q CA 1.837 57.660 55.803 0.034 0.000 0.840 186 Q CB -0.095 28.720 28.738 0.130 0.000 0.898 186 Q HN 0.410 nan 8.270 nan 0.000 0.430 187 V N 1.486 121.388 119.914 -0.020 0.000 2.255 187 V HA -0.275 3.833 4.120 -0.020 0.000 0.247 187 V C 2.146 178.190 176.094 -0.083 0.000 1.051 187 V CA 1.860 64.053 62.300 -0.178 0.000 1.018 187 V CB -0.604 31.021 31.823 -0.330 0.000 0.641 187 V HN 0.343 nan 8.190 nan 0.000 0.445 188 E N -0.044 120.119 120.200 -0.062 0.000 2.049 188 E HA -0.209 4.129 4.350 -0.020 0.000 0.198 188 E C 2.142 178.783 176.600 0.067 0.000 1.007 188 E CA 1.463 57.879 56.400 0.025 0.000 0.809 188 E CB -0.636 29.054 29.700 -0.018 0.000 0.749 188 E HN 0.526 nan 8.360 nan 0.000 0.450 189 F N 0.810 120.760 119.950 -0.000 0.000 2.065 189 F HA -0.186 4.334 4.527 -0.012 0.000 0.298 189 F C 2.492 178.236 175.800 -0.093 0.000 1.112 189 F CA 0.750 58.735 58.000 -0.025 0.000 1.212 189 F CB -1.373 37.618 39.000 -0.014 0.000 0.975 189 F HN 0.051 nan 8.300 nan 0.000 0.476 190 L N -0.723 120.546 121.223 0.077 0.000 1.989 190 L HA -0.213 4.115 4.340 -0.020 0.000 0.211 190 L C 2.212 178.856 176.870 -0.375 0.000 1.071 190 L CA 1.891 56.649 54.840 -0.136 0.000 0.749 190 L CB -1.141 40.852 42.059 -0.109 0.000 0.890 190 L HN 0.014 nan 8.230 nan 0.000 0.431 191 F N -0.044 119.601 119.950 -0.508 0.000 2.259 191 F HA -0.071 4.446 4.527 -0.016 0.000 0.298 191 F C 2.437 177.868 175.800 -0.614 0.000 1.088 191 F CA 1.218 58.706 58.000 -0.854 0.000 1.358 191 F CB -0.284 37.500 39.000 -2.027 0.000 1.040 191 F HN 0.181 nan 8.300 nan 0.000 0.505 192 E N -0.508 119.573 120.200 -0.199 0.000 2.204 192 E HA -0.096 4.242 4.350 -0.020 0.000 0.194 192 E C 2.311 178.919 176.600 0.014 0.000 0.989 192 E CA 0.882 57.305 56.400 0.038 0.000 0.824 192 E CB -0.313 29.490 29.700 0.171 0.000 0.756 192 E HN 0.438 nan 8.360 nan 0.000 0.477 193 G N 0.551 109.324 108.800 -0.045 0.000 3.020 193 G HA2 0.257 4.205 3.960 -0.020 0.000 0.217 193 G HA3 0.257 4.205 3.960 -0.020 0.000 0.217 193 G C 0.447 175.295 174.900 -0.086 0.000 1.144 193 G CA 0.186 45.254 45.100 -0.054 0.000 0.760 193 G HN 0.225 nan 8.290 nan 0.000 0.548 194 A N 0.659 123.397 122.820 -0.137 0.000 2.462 194 A HA 0.485 4.793 4.320 -0.020 0.000 0.243 194 A C 1.473 179.010 177.584 -0.078 0.000 1.076 194 A CA -0.163 51.781 52.037 -0.155 0.000 0.773 194 A CB 0.706 19.552 19.000 -0.257 0.000 1.010 194 A HN 0.065 nan 8.150 nan 0.000 0.493 195 K N 0.625 120.984 120.400 -0.068 0.000 2.062 195 K HA -0.043 4.265 4.320 -0.020 0.000 0.205 195 K C 0.016 176.605 176.600 -0.019 0.000 1.051 195 K CA 1.234 57.501 56.287 -0.034 0.000 0.941 195 K CB 0.058 32.538 32.500 -0.033 0.000 0.719 195 K HN 0.737 nan 8.250 nan 0.000 0.440 196 D N 0.420 120.800 120.400 -0.034 0.000 2.456 196 D HA 0.151 4.779 4.640 -0.020 0.000 0.287 196 D C -1.968 174.333 176.300 0.000 0.000 1.186 196 D CA -2.164 51.831 54.000 -0.007 0.000 0.916 196 D CB 1.119 41.913 40.800 -0.011 0.000 1.029 196 D HN -0.128 nan 8.370 nan 0.000 0.498 197 P HA -0.113 nan 4.420 nan 0.000 0.220 197 P C 1.193 178.624 177.300 0.217 0.000 1.148 197 P CA 0.754 63.933 63.100 0.133 0.000 0.803 197 P CB 0.726 32.572 31.700 0.244 0.000 0.782 198 K N -0.063 120.429 120.400 0.153 0.000 2.057 198 K HA -0.038 4.270 4.320 -0.020 0.000 0.206 198 K C 2.308 178.970 176.600 0.104 0.000 1.050 198 K CA 1.436 57.803 56.287 0.133 0.000 0.935 198 K CB -0.551 32.005 32.500 0.093 0.000 0.715 198 K HN 0.017 nan 8.250 nan 0.000 0.439 199 A N 1.317 124.176 122.820 0.065 0.000 1.898 199 A HA -0.151 4.157 4.320 -0.020 0.000 0.216 199 A C 2.083 179.690 177.584 0.039 0.000 1.181 199 A CA 1.110 53.171 52.037 0.040 0.000 0.620 199 A CB -0.553 18.454 19.000 0.012 0.000 0.819 199 A HN 0.227 nan 8.150 nan 0.000 0.442 200 L N 0.093 121.328 121.223 0.019 0.000 1.989 200 L HA -0.164 4.164 4.340 -0.020 0.000 0.211 200 L C 2.466 179.404 176.870 0.113 0.000 1.071 200 L CA 2.551 57.373 54.840 -0.029 0.000 0.749 200 L CB -0.742 41.176 42.059 -0.235 0.000 0.890 200 L HN 0.496 nan 8.230 nan 0.000 0.431 201 R N -0.420 120.258 120.500 0.297 0.000 2.096 201 R HA -0.228 4.100 4.340 -0.020 0.000 0.240 201 R C 2.177 178.582 176.300 0.174 0.000 1.139 201 R CA 2.185 58.483 56.100 0.329 0.000 0.952 201 R CB -0.332 30.141 30.300 0.289 0.000 0.854 201 R HN 0.570 nan 8.270 nan 0.000 0.436 202 E N -0.219 120.055 120.200 0.123 0.000 2.058 202 E HA -0.227 4.111 4.350 -0.020 0.000 0.194 202 E C 2.019 178.664 176.600 0.073 0.000 0.997 202 E CA 1.328 57.779 56.400 0.084 0.000 0.801 202 E CB -0.201 29.537 29.700 0.062 0.000 0.746 202 E HN 0.511 nan 8.360 nan 0.000 0.450 203 A N 1.286 124.142 122.820 0.060 0.000 1.883 203 A HA -0.178 4.130 4.320 -0.020 0.000 0.217 203 A C 2.182 179.801 177.584 0.058 0.000 1.186 203 A CA 1.269 53.330 52.037 0.040 0.000 0.624 203 A CB -0.720 18.284 19.000 0.007 0.000 0.822 203 A HN 0.158 nan 8.150 nan 0.000 0.444 204 L N -0.292 120.986 121.223 0.092 0.000 2.465 204 L HA -0.077 4.251 4.340 -0.020 0.000 0.224 204 L C 1.789 178.737 176.870 0.130 0.000 1.145 204 L CA 0.464 55.378 54.840 0.123 0.000 0.834 204 L CB -0.395 41.781 42.059 0.195 0.000 0.944 204 L HN 0.362 nan 8.230 nan 0.000 0.451 205 N N -1.044 117.724 118.700 0.114 0.000 2.405 205 N HA -0.040 4.688 4.740 -0.020 0.000 0.175 205 N C 1.780 177.350 175.510 0.099 0.000 1.051 205 N CA 1.548 54.661 53.050 0.106 0.000 0.899 205 N CB 0.417 38.957 38.487 0.089 0.000 1.000 205 N HN 0.394 nan 8.380 nan 0.000 0.451 206 T N -3.261 111.343 114.554 0.082 0.000 3.028 206 T HA 0.324 4.662 4.350 -0.020 0.000 0.250 206 T C 1.786 176.522 174.700 0.060 0.000 0.979 206 T CA -0.129 62.014 62.100 0.071 0.000 1.004 206 T CB 0.732 69.633 68.868 0.055 0.000 1.120 206 T HN -0.083 nan 8.240 nan 0.000 0.482 207 R N 0.188 120.716 120.500 0.045 0.000 2.194 207 R HA 0.440 4.768 4.340 -0.020 0.000 0.194 207 R C -0.350 175.955 176.300 0.008 0.000 0.985 207 R CA 0.214 56.329 56.100 0.024 0.000 1.104 207 R CB 0.891 31.199 30.300 0.014 0.000 1.092 207 R HN 0.202 nan 8.270 nan 0.000 0.555 208 V N 2.771 122.691 119.914 0.011 0.000 2.417 208 V HA 0.243 4.351 4.120 -0.020 0.000 0.291 208 V C -0.469 175.628 176.094 0.005 0.000 1.024 208 V CA -0.875 61.416 62.300 -0.015 0.000 0.861 208 V CB 1.639 33.444 31.823 -0.030 0.000 0.985 208 V HN 0.098 nan 8.190 nan 0.000 0.436 209 K N 3.581 123.948 120.400 -0.055 0.000 2.349 209 K HA 0.604 4.912 4.320 -0.020 0.000 0.288 209 K C 0.126 176.732 176.600 0.011 0.000 1.058 209 K CA -0.028 56.233 56.287 -0.044 0.000 0.953 209 K CB 1.119 33.413 32.500 -0.345 0.000 0.997 209 K HN 0.820 nan 8.250 nan 0.000 0.477 210 A N 4.990 127.906 122.820 0.161 0.000 2.276 210 A HA 0.418 4.726 4.320 -0.020 0.000 0.300 210 A C -0.414 177.314 177.584 0.239 0.000 1.235 210 A CA -0.679 51.498 52.037 0.234 0.000 0.867 210 A CB 0.097 19.267 19.000 0.284 0.000 1.137 210 A HN 0.683 nan 8.150 nan 0.000 0.527 211 L N 2.222 123.565 121.223 0.200 0.000 2.341 211 L HA 0.727 5.055 4.340 -0.020 0.000 0.278 211 L C 0.262 177.284 176.870 0.252 0.000 1.005 211 L CA -0.538 54.413 54.840 0.185 0.000 0.818 211 L CB 1.948 43.983 42.059 -0.040 0.000 1.259 211 L HN 0.728 nan 8.230 nan 0.000 0.418 212 A N 3.144 126.095 122.820 0.218 0.000 2.330 212 A HA 0.692 5.000 4.320 -0.020 0.000 0.313 212 A C -0.584 177.084 177.584 0.140 0.000 1.124 212 A CA -0.489 51.647 52.037 0.165 0.000 0.774 212 A CB 1.560 20.607 19.000 0.078 0.000 1.198 212 A HN 0.417 nan 8.150 nan 0.000 0.465 213 V N 2.710 122.708 119.914 0.141 0.000 2.322 213 V HA 0.630 4.738 4.120 -0.020 0.000 0.258 213 V C 0.795 176.931 176.094 0.070 0.000 1.074 213 V CA 0.995 63.368 62.300 0.121 0.000 0.909 213 V CB -0.294 31.612 31.823 0.140 0.000 1.090 213 V HN 1.869 nan 8.190 nan 0.000 0.486 214 G N 4.383 113.207 108.800 0.040 0.000 2.640 214 G HA2 -0.073 3.875 3.960 -0.020 0.000 0.686 214 G HA3 -0.073 3.875 3.960 -0.020 0.000 0.686 214 G C -0.091 174.804 174.900 -0.008 0.000 1.229 214 G CA -0.278 44.830 45.100 0.014 0.000 0.796 214 G HN 0.591 nan 8.290 nan 0.000 0.654 215 R N 0.220 120.709 120.500 -0.019 0.000 2.096 215 R HA 0.065 4.393 4.340 -0.020 0.000 0.235 215 R C 2.758 179.039 176.300 -0.031 0.000 1.127 215 R CA 2.434 58.516 56.100 -0.030 0.000 0.968 215 R CB -0.508 29.774 30.300 -0.031 0.000 0.861 215 R HN 0.688 nan 8.270 nan 0.000 0.440 216 V N -0.310 119.589 119.914 -0.025 0.000 2.343 216 V HA -0.256 3.852 4.120 -0.020 0.000 0.247 216 V C 1.993 178.064 176.094 -0.037 0.000 1.051 216 V CA 2.374 64.656 62.300 -0.030 0.000 1.036 216 V CB -0.778 31.031 31.823 -0.024 0.000 0.654 216 V HN 0.412 nan 8.190 nan 0.000 0.451 217 T N 0.637 115.173 114.554 -0.030 0.000 2.708 217 T HA -0.176 4.162 4.350 -0.020 0.000 0.266 217 T C 2.105 176.766 174.700 -0.064 0.000 1.037 217 T CA 1.718 63.794 62.100 -0.041 0.000 1.146 217 T CB -0.503 68.368 68.868 0.003 0.000 0.865 217 T HN 0.575 nan 8.240 nan 0.000 0.435 218 A N 2.017 124.811 122.820 -0.042 0.000 1.940 218 A HA -0.175 4.133 4.320 -0.020 0.000 0.219 218 A C 2.094 179.641 177.584 -0.061 0.000 1.176 218 A CA 1.802 53.809 52.037 -0.049 0.000 0.631 218 A CB -0.657 18.318 19.000 -0.042 0.000 0.814 218 A HN 0.356 nan 8.150 nan 0.000 0.446 219 D N -0.011 120.355 120.400 -0.057 0.000 2.178 219 D HA -0.018 4.610 4.640 -0.020 0.000 0.202 219 D C 2.185 178.444 176.300 -0.068 0.000 0.974 219 D CA 1.364 55.327 54.000 -0.061 0.000 0.841 219 D CB -0.370 40.397 40.800 -0.054 0.000 0.953 219 D HN 0.443 nan 8.370 nan 0.000 0.478 220 A N 0.586 123.369 122.820 -0.063 0.000 1.898 220 A HA -0.097 4.211 4.320 -0.020 0.000 0.216 220 A C 2.367 179.939 177.584 -0.020 0.000 1.181 220 A CA 0.762 52.780 52.037 -0.033 0.000 0.620 220 A CB -0.726 18.252 19.000 -0.037 0.000 0.819 220 A HN 0.182 nan 8.150 nan 0.000 0.442 221 L N -1.090 120.066 121.223 -0.111 0.000 2.012 221 L HA -0.224 4.104 4.340 -0.020 0.000 0.210 221 L C 2.874 179.689 176.870 -0.091 0.000 1.073 221 L CA 1.760 56.515 54.840 -0.143 0.000 0.748 221 L CB -0.452 41.508 42.059 -0.165 0.000 0.891 221 L HN 0.328 nan 8.230 nan 0.000 0.431 222 R N 0.078 120.531 120.500 -0.080 0.000 2.091 222 R HA -0.216 4.112 4.340 -0.020 0.000 0.238 222 R C 2.218 178.449 176.300 -0.115 0.000 1.136 222 R CA 1.754 57.806 56.100 -0.079 0.000 0.959 222 R CB -0.379 29.881 30.300 -0.068 0.000 0.856 222 R HN 0.562 nan 8.270 nan 0.000 0.437 223 E N -0.474 119.639 120.200 -0.145 0.000 2.204 223 E HA -0.220 4.118 4.350 -0.020 0.000 0.195 223 E C 0.918 177.274 176.600 -0.408 0.000 0.990 223 E CA 1.047 57.293 56.400 -0.257 0.000 0.821 223 E CB -0.209 29.325 29.700 -0.276 0.000 0.750 223 E HN 0.481 nan 8.360 nan 0.000 0.477 224 W N 0.596 121.692 121.300 -0.340 0.000 3.353 224 W HA 0.354 5.003 4.660 -0.019 0.000 0.304 224 W C 1.053 177.311 176.519 -0.434 0.000 1.273 224 W CA 0.443 57.475 57.345 -0.522 0.000 1.773 224 W CB 0.810 29.623 29.460 -1.078 0.000 1.095 224 W HN 0.314 nan 8.180 nan 0.000 0.676 225 G N 0.233 108.964 108.800 -0.114 0.000 2.136 225 G HA2 -0.257 3.691 3.960 -0.020 0.000 0.242 225 G HA3 -0.257 3.691 3.960 -0.020 0.000 0.242 225 G C -0.336 174.548 174.900 -0.027 0.000 0.989 225 G CA -0.007 45.055 45.100 -0.063 0.000 0.682 225 G HN 0.035 nan 8.290 nan 0.000 0.522 226 V N 0.859 120.747 119.914 -0.043 0.000 2.370 226 V HA 0.473 4.581 4.120 -0.020 0.000 0.283 226 V C 0.622 176.722 176.094 0.011 0.000 1.023 226 V CA -0.833 61.474 62.300 0.012 0.000 0.857 226 V CB 1.791 33.632 31.823 0.030 0.000 0.985 226 V HN 0.313 nan 8.190 nan 0.000 0.443 227 K N 6.360 126.784 120.400 0.040 0.000 2.262 227 K HA 0.391 4.699 4.320 -0.020 0.000 0.282 227 K C -2.496 174.151 176.600 0.078 0.000 1.066 227 K CA -1.656 54.655 56.287 0.040 0.000 0.901 227 K CB 1.108 33.632 32.500 0.040 0.000 1.089 227 K HN 0.391 nan 8.250 nan 0.000 0.476 228 P HA -0.030 nan 4.420 nan 0.000 0.268 228 P C -0.133 177.265 177.300 0.164 0.000 1.205 228 P CA -0.112 63.059 63.100 0.118 0.000 0.771 228 P CB 0.362 32.102 31.700 0.067 0.000 0.858 229 F N 2.957 122.980 119.950 0.121 0.000 2.206 229 F HA 0.040 4.554 4.527 -0.020 0.000 0.298 229 F C 0.394 176.340 175.800 0.244 0.000 1.090 229 F CA 1.044 59.146 58.000 0.169 0.000 1.323 229 F CB 0.076 39.194 39.000 0.196 0.000 1.028 229 F HN 0.261 nan 8.300 nan 0.000 0.492 230 Y N 0.040 120.483 120.300 0.238 0.000 2.479 230 Y HA 0.550 5.090 4.550 -0.015 0.000 0.338 230 Y C -1.717 174.261 175.900 0.130 0.000 1.055 230 Y CA -1.572 56.629 58.100 0.168 0.000 1.023 230 Y CB 1.678 40.373 38.460 0.391 0.000 1.287 230 Y HN -0.308 nan 8.280 nan 0.000 0.447 231 V N 4.930 124.489 119.914 -0.593 0.000 2.483 231 V HA 0.245 4.353 4.120 -0.020 0.000 0.297 231 V C -1.169 174.556 176.094 -0.615 0.000 1.027 231 V CA -0.848 61.224 62.300 -0.381 0.000 0.855 231 V CB 1.687 33.381 31.823 -0.216 0.000 0.995 231 V HN 0.786 nan 8.190 nan 0.000 0.424 232 D N 3.028 123.315 120.400 -0.188 0.000 2.380 232 D HA 0.278 4.906 4.640 -0.020 0.000 0.230 232 D C 0.754 177.049 176.300 -0.010 0.000 1.154 232 D CA -0.133 53.861 54.000 -0.010 0.000 0.859 232 D CB 0.945 41.895 40.800 0.250 0.000 1.045 232 D HN 0.632 nan 8.370 nan 0.000 0.495 233 E N 1.990 122.167 120.200 -0.039 0.000 2.419 233 E HA 0.037 4.375 4.350 -0.020 0.000 0.190 233 E C 0.613 177.222 176.600 0.015 0.000 1.040 233 E CA 0.091 56.481 56.400 -0.017 0.000 0.900 233 E CB 0.528 30.206 29.700 -0.038 0.000 1.054 233 E HN 0.443 nan 8.360 nan 0.000 0.462 234 T N 0.304 114.884 114.554 0.044 0.000 3.057 234 T HA -0.019 4.319 4.350 -0.020 0.000 0.254 234 T C 0.336 175.068 174.700 0.054 0.000 1.094 234 T CA 0.007 62.139 62.100 0.053 0.000 1.088 234 T CB 0.098 69.012 68.868 0.076 0.000 0.934 234 T HN 0.262 nan 8.240 nan 0.000 0.497 235 E N 0.809 121.046 120.200 0.061 0.000 2.637 235 E HA -0.162 4.176 4.350 -0.020 0.000 0.265 235 E C -0.511 176.132 176.600 0.072 0.000 1.073 235 E CA 0.204 56.640 56.400 0.060 0.000 0.778 235 E CB -0.648 29.075 29.700 0.038 0.000 1.362 235 E HN 0.273 nan 8.360 nan 0.000 0.413 236 R N 0.412 120.966 120.500 0.091 0.000 2.534 236 R HA 0.263 4.591 4.340 -0.020 0.000 0.301 236 R C 0.864 177.237 176.300 0.122 0.000 0.961 236 R CA -0.813 55.343 56.100 0.093 0.000 0.871 236 R CB 1.301 31.648 30.300 0.079 0.000 1.170 236 R HN 0.042 nan 8.270 nan 0.000 0.446 237 L N 2.918 124.216 121.223 0.123 0.000 2.042 237 L HA -0.085 4.243 4.340 -0.020 0.000 0.210 237 L C 1.821 178.771 176.870 0.134 0.000 1.076 237 L CA 2.582 57.512 54.840 0.150 0.000 0.749 237 L CB -0.771 41.373 42.059 0.142 0.000 0.893 237 L HN 0.891 nan 8.230 nan 0.000 0.432 238 G N -1.757 107.102 108.800 0.098 0.000 2.421 238 G HA2 -0.321 3.627 3.960 -0.020 0.000 0.216 238 G HA3 -0.321 3.627 3.960 -0.020 0.000 0.216 238 G C 1.701 176.660 174.900 0.099 0.000 1.171 238 G CA 0.938 46.086 45.100 0.079 0.000 0.775 238 G HN 0.493 nan 8.290 nan 0.000 0.543 239 S N -0.084 115.683 115.700 0.113 0.000 2.368 239 S HA -0.084 4.374 4.470 -0.020 0.000 0.225 239 S C 2.368 177.079 174.600 0.186 0.000 1.030 239 S CA 1.395 59.676 58.200 0.135 0.000 0.999 239 S CB -0.296 62.983 63.200 0.132 0.000 0.844 239 S HN 0.297 nan 8.310 nan 0.000 0.459 240 L N 1.294 122.650 121.223 0.222 0.000 2.042 240 L HA -0.029 4.299 4.340 -0.020 0.000 0.210 240 L C 2.169 179.143 176.870 0.173 0.000 1.076 240 L CA 1.708 56.720 54.840 0.286 0.000 0.749 240 L CB -0.386 41.841 42.059 0.280 0.000 0.893 240 L HN 0.380 nan 8.230 nan 0.000 0.432 241 L N -1.071 120.255 121.223 0.172 0.000 2.056 241 L HA -0.201 4.127 4.340 -0.020 0.000 0.207 241 L C 2.696 179.698 176.870 0.221 0.000 1.078 241 L CA 1.381 56.346 54.840 0.207 0.000 0.749 241 L CB -0.633 41.529 42.059 0.172 0.000 0.901 241 L HN 0.386 nan 8.230 nan 0.000 0.433 242 Q N -0.214 119.667 119.800 0.136 0.000 2.050 242 Q HA -0.145 4.183 4.340 -0.020 0.000 0.202 242 Q C 2.320 178.345 176.000 0.042 0.000 0.980 242 Q CA 1.544 57.400 55.803 0.088 0.000 0.840 242 Q CB -0.506 28.271 28.738 0.066 0.000 0.898 242 Q HN 0.598 nan 8.270 nan 0.000 0.424 243 G N 0.718 109.529 108.800 0.018 0.000 2.422 243 G HA2 -0.275 3.673 3.960 -0.020 0.000 0.218 243 G HA3 -0.275 3.673 3.960 -0.020 0.000 0.218 243 G C 1.198 175.812 174.900 -0.476 0.000 1.146 243 G CA 0.560 45.596 45.100 -0.107 0.000 0.769 243 G HN 0.322 nan 8.290 nan 0.000 0.547 244 F N 1.531 121.071 119.950 -0.682 0.000 2.134 244 F HA 0.048 4.563 4.527 -0.019 0.000 0.299 244 F C 2.473 178.228 175.800 -0.075 0.000 1.097 244 F CA 1.786 59.499 58.000 -0.478 0.000 1.264 244 F CB -0.284 38.539 39.000 -0.295 0.000 1.001 244 F HN 0.121 nan 8.300 nan 0.000 0.479 245 K N 0.180 120.504 120.400 -0.127 0.000 2.074 245 K HA -0.269 4.039 4.320 -0.020 0.000 0.209 245 K C 2.524 179.033 176.600 -0.151 0.000 1.048 245 K CA 1.808 58.038 56.287 -0.095 0.000 0.926 245 K CB -0.271 32.265 32.500 0.061 0.000 0.713 245 K HN 0.267 nan 8.250 nan 0.000 0.444 246 R N -0.168 120.277 120.500 -0.093 0.000 2.075 246 R HA -0.075 4.253 4.340 -0.020 0.000 0.232 246 R C 2.163 178.452 176.300 -0.019 0.000 1.126 246 R CA 1.256 57.330 56.100 -0.043 0.000 0.963 246 R CB -0.268 30.031 30.300 -0.003 0.000 0.858 246 R HN 0.256 nan 8.270 nan 0.000 0.435 247 A N 1.140 123.957 122.820 -0.006 0.000 1.908 247 A HA -0.185 4.123 4.320 -0.020 0.000 0.218 247 A C 1.996 179.691 177.584 0.184 0.000 1.181 247 A CA 1.175 53.283 52.037 0.119 0.000 0.627 247 A CB -0.612 18.540 19.000 0.252 0.000 0.818 247 A HN 0.340 nan 8.150 nan 0.000 0.445 248 L N -0.455 120.786 121.223 0.030 0.000 1.989 248 L HA -0.105 4.223 4.340 -0.020 0.000 0.211 248 L C 1.549 178.437 176.870 0.030 0.000 1.071 248 L CA 1.971 56.799 54.840 -0.021 0.000 0.749 248 L CB -0.880 40.947 42.059 -0.386 0.000 0.890 248 L HN 0.587 nan 8.230 nan 0.000 0.431 249 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 249 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 249 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 249 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 249 Q HN 0.000 nan 8.270 nan 0.000 0.481