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 3pcs_1_C DATA FIRST_RESID 42 DATA SEQUENCE KKSWDEMSCA EKLFKVLSFG LWNPTYSRSE RQSFQELLTV LEPVYPLPNE DATA SEQUENCE LGRVSARFSD GSSLRISVTN SELVEAEIRT ANNEKITVLL ESNEQNRLLQ DATA SEQUENCE SLPIDRHMPY IQVHRALXXX XLTDTTSMRN LLGFTSKLST TLIPHNAQTD DATA SEQUENCE PLSGPTPFSS IFMDTCRGLG NAKLSLNGVD IPANAQKLLR DALGLKDTHS DATA SEQUENCE SPTRNVIDHG ISRHDAEQIA RESSGSDKQK AEVVEFLCHP EAATAICSAF DATA SEQUENCE YQSFNVPALT LTHERISKAS EYNAEXXXXX PNACINISIS QSSDGNIYVT DATA SEQUENCE SHTGVLIMAP EDRPNEMGML TNRTSYEVPQ GVKCIIDEMV SALQPRYAAS DATA SEQUENCE ETYL 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 42 K HA 0.000 nan 4.320 nan 0.000 0.191 42 K C 0.000 176.600 176.600 -0.001 0.000 0.988 42 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 42 K CB 0.000 32.501 32.500 0.002 0.000 1.064 43 K N 0.895 121.287 120.400 -0.012 0.000 2.402 43 K HA 0.146 4.466 4.320 0.000 0.000 0.203 43 K C -0.456 176.140 176.600 -0.006 0.000 1.077 43 K CA 0.278 56.560 56.287 -0.008 0.000 1.051 43 K CB 1.280 33.772 32.500 -0.015 0.000 0.907 43 K HN 0.626 nan 8.250 nan 0.000 0.554 44 S N -1.007 114.678 115.700 -0.025 0.000 2.552 44 S HA 0.111 4.581 4.470 0.000 0.000 0.272 44 S C 0.457 175.024 174.600 -0.055 0.000 1.150 44 S CA -1.136 57.051 58.200 -0.023 0.000 0.849 44 S CB 0.132 63.277 63.200 -0.091 0.000 1.113 44 S HN 0.349 nan 8.310 nan 0.000 0.458 45 W N 2.570 123.865 121.300 -0.008 0.000 2.325 45 W HA -0.121 4.539 4.660 0.000 0.000 0.299 45 W C 0.332 176.844 176.519 -0.010 0.000 1.215 45 W CA 2.141 59.480 57.345 -0.008 0.000 1.244 45 W CB -1.080 28.375 29.460 -0.007 0.000 1.140 45 W HN 0.850 nan 8.180 nan 0.000 0.523 46 D N 0.372 120.069 120.400 -1.172 0.000 2.358 46 D HA 0.011 4.651 4.640 0.000 0.000 0.224 46 D C 0.188 176.166 176.300 -0.537 0.000 1.123 46 D CA -0.138 53.163 54.000 -1.165 0.000 0.833 46 D CB -0.658 38.982 40.800 -1.932 0.000 0.946 46 D HN 0.350 nan 8.370 nan 0.000 0.505 47 E N 0.389 120.384 120.200 -0.341 0.000 2.383 47 E HA 0.300 4.650 4.350 0.000 0.000 0.264 47 E C -0.689 175.821 176.600 -0.151 0.000 1.050 47 E CA -0.149 56.127 56.400 -0.207 0.000 0.896 47 E CB 0.755 30.373 29.700 -0.137 0.000 0.982 47 E HN 0.077 nan 8.360 nan 0.000 0.424 48 M N 2.047 121.567 119.600 -0.133 0.000 2.518 48 M HA 0.232 4.712 4.480 0.000 0.000 0.300 48 M C -0.548 175.684 176.300 -0.113 0.000 1.175 48 M CA -0.769 54.462 55.300 -0.114 0.000 0.890 48 M CB 2.348 34.873 32.600 -0.124 0.000 1.710 48 M HN 0.486 nan 8.290 nan 0.000 0.453 49 S N -0.166 115.469 115.700 -0.108 0.000 2.593 49 S HA 0.087 4.557 4.470 0.000 0.000 0.269 49 S C 0.995 175.453 174.600 -0.237 0.000 1.334 49 S CA -0.991 57.130 58.200 -0.131 0.000 1.015 49 S CB 0.703 63.848 63.200 -0.093 0.000 0.912 49 S HN 0.889 nan 8.310 nan 0.000 0.541 50 C N 1.182 120.275 119.300 -0.344 0.000 2.401 50 C HA -0.137 4.323 4.460 0.000 0.000 0.276 50 C C 3.038 177.473 174.990 -0.925 0.000 1.233 50 C CA 1.292 59.895 59.018 -0.692 0.000 1.753 50 C CB -2.007 25.151 27.740 -0.969 0.000 2.029 50 C HN 1.015 nan 8.230 nan 0.000 0.478 51 A N -0.104 122.318 122.820 -0.663 0.000 1.898 51 A HA -0.219 4.101 4.320 0.000 0.000 0.216 51 A C 2.124 179.650 177.584 -0.097 0.000 1.181 51 A CA 1.876 53.762 52.037 -0.251 0.000 0.620 51 A CB -0.623 18.448 19.000 0.118 0.000 0.819 51 A HN 0.731 nan 8.150 nan 0.000 0.442 52 E N -0.176 119.962 120.200 -0.102 0.000 2.107 52 E HA -0.184 4.167 4.350 0.000 0.000 0.191 52 E C 2.029 178.609 176.600 -0.034 0.000 0.982 52 E CA 1.225 57.614 56.400 -0.019 0.000 0.809 52 E CB -0.117 29.562 29.700 -0.036 0.000 0.756 52 E HN 0.616 nan 8.360 nan 0.000 0.459 53 K N 0.476 120.791 120.400 -0.142 0.000 2.002 53 K HA -0.199 4.121 4.320 0.000 0.000 0.209 53 K C 2.331 178.790 176.600 -0.235 0.000 1.048 53 K CA 1.410 57.582 56.287 -0.192 0.000 0.930 53 K CB -0.282 32.089 32.500 -0.216 0.000 0.714 53 K HN 0.169 nan 8.250 nan 0.000 0.438 54 L N 0.883 121.974 121.223 -0.220 0.000 1.990 54 L HA -0.177 4.163 4.340 0.000 0.000 0.213 54 L C 2.156 178.978 176.870 -0.080 0.000 1.072 54 L CA 1.892 56.632 54.840 -0.167 0.000 0.755 54 L CB -0.914 41.131 42.059 -0.023 0.000 0.889 54 L HN 0.325 nan 8.230 nan 0.000 0.432 55 F N 0.502 120.403 119.950 -0.082 0.000 2.120 55 F HA -0.261 4.266 4.527 0.000 0.000 0.300 55 F C 2.439 178.212 175.800 -0.045 0.000 1.095 55 F CA 2.182 60.161 58.000 -0.035 0.000 1.249 55 F CB -0.341 38.653 39.000 -0.011 0.000 0.995 55 F HN 0.090 nan 8.300 nan 0.000 0.480 56 K N -0.328 120.011 120.400 -0.101 0.000 2.147 56 K HA -0.127 4.194 4.320 0.000 0.000 0.205 56 K C 1.982 178.453 176.600 -0.214 0.000 1.049 56 K CA 1.347 57.532 56.287 -0.170 0.000 0.936 56 K CB -0.238 32.213 32.500 -0.081 0.000 0.722 56 K HN 0.227 nan 8.250 nan 0.000 0.446 57 V N 1.349 121.088 119.914 -0.292 0.000 2.346 57 V HA -0.195 3.925 4.120 0.000 0.000 0.244 57 V C 2.108 178.144 176.094 -0.097 0.000 1.037 57 V CA 1.293 63.422 62.300 -0.285 0.000 1.029 57 V CB -0.277 31.085 31.823 -0.767 0.000 0.663 57 V HN 0.287 nan 8.190 nan 0.000 0.454 58 L N 1.007 122.123 121.223 -0.178 0.000 2.081 58 L HA -0.183 4.157 4.340 0.000 0.000 0.212 58 L C 2.452 179.243 176.870 -0.132 0.000 1.080 58 L CA 2.116 56.884 54.840 -0.121 0.000 0.754 58 L CB -0.758 41.221 42.059 -0.135 0.000 0.893 58 L HN 0.572 nan 8.230 nan 0.000 0.433 59 S N -1.740 113.781 115.700 -0.298 0.000 2.548 59 S HA -0.047 4.423 4.470 0.000 0.000 0.215 59 S C 1.549 176.143 174.600 -0.011 0.000 0.976 59 S CA -0.190 57.859 58.200 -0.252 0.000 0.908 59 S CB -0.208 62.658 63.200 -0.557 0.000 0.781 59 S HN 0.372 nan 8.310 nan 0.000 0.519 60 F N 2.723 122.614 119.950 -0.100 0.000 2.317 60 F HA 0.499 5.026 4.527 0.000 0.000 0.290 60 F C 0.928 176.746 175.800 0.030 0.000 1.075 60 F CA 0.638 58.630 58.000 -0.015 0.000 1.380 60 F CB 0.155 39.172 39.000 0.029 0.000 1.093 60 F HN 0.367 nan 8.300 nan 0.000 0.524 61 G N 1.149 109.971 108.800 0.037 0.000 2.661 61 G HA2 0.020 3.980 3.960 0.000 0.000 0.262 61 G HA3 0.020 3.980 3.960 0.000 0.000 0.262 61 G C -0.108 174.898 174.900 0.177 0.000 1.310 61 G CA -0.201 44.911 45.100 0.020 0.000 1.160 61 G HN 0.395 nan 8.290 nan 0.000 0.598 62 L N 1.697 123.056 121.223 0.228 0.000 2.129 62 L HA 0.105 4.445 4.340 0.000 0.000 0.212 62 L C 1.736 178.647 176.870 0.069 0.000 1.087 62 L CA 1.846 56.747 54.840 0.102 0.000 0.757 62 L CB -0.287 41.584 42.059 -0.314 0.000 0.896 62 L HN 0.731 nan 8.230 nan 0.000 0.434 63 W N 0.082 121.457 121.300 0.125 0.000 3.325 63 W HA 0.183 4.843 4.660 0.000 0.000 0.370 63 W C 0.743 177.210 176.519 -0.087 0.000 1.169 63 W CA -0.662 56.724 57.345 0.068 0.000 1.874 63 W CB -0.575 28.925 29.460 0.066 0.000 1.076 63 W HN 0.192 nan 8.180 nan 0.000 0.684 64 N N 2.103 120.729 118.700 -0.122 0.000 2.492 64 N HA -0.002 4.738 4.740 0.000 0.000 0.262 64 N C -1.653 173.618 175.510 -0.399 0.000 1.202 64 N CA -0.676 52.139 53.050 -0.391 0.000 0.926 64 N CB 1.916 39.975 38.487 -0.712 0.000 1.078 64 N HN -0.167 nan 8.380 nan 0.000 0.454 65 P HA -0.039 nan 4.420 nan 0.000 0.218 65 P C 1.090 178.350 177.300 -0.067 0.000 1.149 65 P CA 1.136 64.183 63.100 -0.089 0.000 0.817 65 P CB 0.189 31.863 31.700 -0.043 0.000 0.785 66 T N -1.430 113.075 114.554 -0.081 0.000 2.721 66 T HA -0.192 4.158 4.350 0.000 0.000 0.268 66 T C 0.426 175.215 174.700 0.149 0.000 1.038 66 T CA 1.116 63.245 62.100 0.048 0.000 1.145 66 T CB -0.947 68.015 68.868 0.156 0.000 0.858 66 T HN 0.000 nan 8.240 nan 0.000 0.459 67 Y N 2.223 122.597 120.300 0.125 0.000 2.717 67 Y HA 0.084 4.634 4.550 0.000 0.000 0.330 67 Y C 1.853 177.745 175.900 -0.012 0.000 1.217 67 Y CA -1.173 56.966 58.100 0.065 0.000 1.506 67 Y CB -0.074 38.424 38.460 0.063 0.000 1.268 67 Y HN 0.138 nan 8.280 nan 0.000 0.561 68 S N 3.115 118.886 115.700 0.118 0.000 2.547 68 S HA -0.174 4.296 4.470 0.000 0.000 0.235 68 S C 1.745 176.328 174.600 -0.027 0.000 0.980 68 S CA 0.747 58.959 58.200 0.020 0.000 0.941 68 S CB -0.272 62.916 63.200 -0.020 0.000 0.763 68 S HN 0.838 nan 8.310 nan 0.000 0.532 69 R N 0.277 120.748 120.500 -0.049 0.000 3.870 69 R HA -0.264 4.076 4.340 0.000 0.000 0.463 69 R C 1.198 177.414 176.300 -0.141 0.000 0.790 69 R CA 2.263 58.312 56.100 -0.086 0.000 1.576 69 R CB -2.788 27.488 30.300 -0.040 0.000 2.233 69 R HN 0.798 nan 8.270 nan 0.000 0.463 70 S N -0.589 115.025 115.700 -0.145 0.000 2.436 70 S HA 0.016 4.486 4.470 0.000 0.000 0.228 70 S C 1.585 176.018 174.600 -0.279 0.000 1.014 70 S CA 0.935 59.037 58.200 -0.164 0.000 0.950 70 S CB 0.093 63.222 63.200 -0.119 0.000 0.784 70 S HN 0.603 nan 8.310 nan 0.000 0.504 71 E N 1.376 121.340 120.200 -0.394 0.000 2.072 71 E HA 0.016 4.366 4.350 0.000 0.000 0.190 71 E C 2.412 178.335 176.600 -1.129 0.000 0.982 71 E CA 0.654 56.555 56.400 -0.832 0.000 0.803 71 E CB -0.131 29.037 29.700 -0.886 0.000 0.755 71 E HN 0.466 nan 8.360 nan 0.000 0.453 72 R N 0.872 120.978 120.500 -0.656 0.000 2.113 72 R HA -0.245 4.095 4.340 0.000 0.000 0.244 72 R C 2.421 178.530 176.300 -0.318 0.000 1.142 72 R CA 1.871 57.726 56.100 -0.408 0.000 0.953 72 R CB -0.262 29.934 30.300 -0.173 0.000 0.860 72 R HN 0.241 nan 8.270 nan 0.000 0.438 73 Q N -0.223 119.414 119.800 -0.272 0.000 2.061 73 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 73 Q C 2.289 178.196 176.000 -0.155 0.000 0.984 73 Q CA 2.268 57.962 55.803 -0.183 0.000 0.846 73 Q CB -0.065 28.585 28.738 -0.147 0.000 0.902 73 Q HN 0.428 nan 8.270 nan 0.000 0.421 74 S N -0.159 115.405 115.700 -0.226 0.000 2.387 74 S HA -0.075 4.395 4.470 0.000 0.000 0.226 74 S C 1.676 176.324 174.600 0.080 0.000 1.026 74 S CA 0.616 58.757 58.200 -0.100 0.000 0.972 74 S CB -0.370 62.761 63.200 -0.116 0.000 0.814 74 S HN 0.204 nan 8.310 nan 0.000 0.477 75 F N 2.659 122.534 119.950 -0.126 0.000 2.171 75 F HA 0.041 4.568 4.527 0.000 0.000 0.300 75 F C 2.763 178.533 175.800 -0.049 0.000 1.090 75 F CA 0.292 58.222 58.000 -0.117 0.000 1.293 75 F CB -1.380 37.504 39.000 -0.193 0.000 1.013 75 F HN 0.307 nan 8.300 nan 0.000 0.486 76 Q N 0.188 120.060 119.800 0.120 0.000 2.084 76 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 76 Q C 2.014 178.072 176.000 0.098 0.000 0.978 76 Q CA 1.624 57.482 55.803 0.092 0.000 0.844 76 Q CB -0.415 28.317 28.738 -0.010 0.000 0.898 76 Q HN 0.522 nan 8.270 nan 0.000 0.426 77 E N 0.533 120.779 120.200 0.076 0.000 2.150 77 E HA -0.128 4.222 4.350 0.000 0.000 0.193 77 E C 2.052 178.736 176.600 0.139 0.000 0.985 77 E CA 0.620 57.069 56.400 0.082 0.000 0.814 77 E CB 0.033 29.765 29.700 0.053 0.000 0.752 77 E HN 0.292 nan 8.360 nan 0.000 0.466 78 L N 0.194 121.518 121.223 0.168 0.000 2.044 78 L HA -0.151 4.189 4.340 0.000 0.000 0.205 78 L C 2.436 179.465 176.870 0.265 0.000 1.075 78 L CA 0.370 55.365 54.840 0.259 0.000 0.747 78 L CB -0.293 41.848 42.059 0.136 0.000 0.903 78 L HN 0.201 nan 8.230 nan 0.000 0.435 79 L N 0.228 121.549 121.223 0.165 0.000 2.079 79 L HA -0.197 4.143 4.340 0.000 0.000 0.210 79 L C 2.657 179.573 176.870 0.077 0.000 1.081 79 L CA 2.406 57.314 54.840 0.114 0.000 0.752 79 L CB -0.752 41.369 42.059 0.104 0.000 0.896 79 L HN 0.421 nan 8.230 nan 0.000 0.433 80 T N -4.960 109.642 114.554 0.080 0.000 3.072 80 T HA -0.038 4.312 4.350 0.000 0.000 0.266 80 T C 1.622 176.322 174.700 -0.000 0.000 1.127 80 T CA 0.890 63.013 62.100 0.037 0.000 1.107 80 T CB -0.678 68.217 68.868 0.046 0.000 0.910 80 T HN 0.138 nan 8.240 nan 0.000 0.513 81 V N 0.411 120.321 119.914 -0.006 0.000 3.217 81 V HA 0.226 4.346 4.120 0.000 0.000 0.264 81 V C 1.016 176.988 176.094 -0.203 0.000 1.135 81 V CA 0.150 62.364 62.300 -0.144 0.000 1.142 81 V CB -0.765 30.876 31.823 -0.303 0.000 0.754 81 V HN 0.384 nan 8.190 nan 0.000 0.484 82 L N 1.623 122.786 121.223 -0.100 0.000 2.360 82 L HA 0.340 4.680 4.340 0.000 0.000 0.276 82 L C 0.105 176.941 176.870 -0.057 0.000 1.121 82 L CA 0.643 55.438 54.840 -0.075 0.000 0.845 82 L CB 0.315 42.367 42.059 -0.012 0.000 1.143 82 L HN 0.173 nan 8.230 nan 0.000 0.452 83 E N 6.147 126.312 120.200 -0.058 0.000 2.248 83 E HA 0.425 4.775 4.350 0.000 0.000 0.267 83 E C -2.547 174.050 176.600 -0.005 0.000 0.877 83 E CA -2.136 54.246 56.400 -0.031 0.000 0.759 83 E CB 1.694 31.363 29.700 -0.051 0.000 1.182 83 E HN 0.290 nan 8.360 nan 0.000 0.418 84 P HA 0.070 nan 4.420 nan 0.000 0.276 84 P C -0.132 177.216 177.300 0.081 0.000 1.253 84 P CA -0.219 62.914 63.100 0.056 0.000 0.766 84 P CB 0.663 32.421 31.700 0.096 0.000 0.845 85 V N 2.093 122.024 119.914 0.027 0.000 2.960 85 V HA 0.432 4.552 4.120 0.000 0.000 0.315 85 V C -0.236 175.782 176.094 -0.127 0.000 1.087 85 V CA -1.607 60.707 62.300 0.023 0.000 0.982 85 V CB 1.300 33.123 31.823 -0.002 0.000 1.039 85 V HN 0.387 nan 8.190 nan 0.000 0.437 86 Y N 5.069 125.232 120.300 -0.227 0.000 2.863 86 Y HA 0.215 4.765 4.550 0.000 0.000 0.359 86 Y C -2.036 173.632 175.900 -0.386 0.000 1.312 86 Y CA -0.836 56.990 58.100 -0.455 0.000 1.650 86 Y CB 0.132 38.486 38.460 -0.177 0.000 1.201 86 Y HN 0.640 nan 8.280 nan 0.000 0.531 87 P HA 0.219 nan 4.420 nan 0.000 0.286 87 P C -0.720 176.124 177.300 -0.758 0.000 1.261 87 P CA -0.343 62.337 63.100 -0.701 0.000 0.821 87 P CB 1.529 32.875 31.700 -0.590 0.000 1.013 88 L N 3.581 124.579 121.223 -0.375 0.000 2.468 88 L HA 0.234 4.574 4.340 0.000 0.000 0.254 88 L C -1.080 175.677 176.870 -0.189 0.000 1.171 88 L CA -1.899 52.805 54.840 -0.227 0.000 0.809 88 L CB 0.064 42.063 42.059 -0.101 0.000 1.155 88 L HN 0.228 nan 8.230 nan 0.000 0.473 89 P HA -0.103 nan 4.420 nan 0.000 0.219 89 P C 0.515 177.778 177.300 -0.061 0.000 1.150 89 P CA 0.970 64.026 63.100 -0.074 0.000 0.814 89 P CB -0.025 31.659 31.700 -0.027 0.000 0.787 90 N N -0.439 118.228 118.700 -0.054 0.000 2.362 90 N HA -0.008 4.732 4.740 0.000 0.000 0.204 90 N C -0.182 175.298 175.510 -0.049 0.000 1.166 90 N CA 0.239 53.264 53.050 -0.041 0.000 0.831 90 N CB -0.314 38.156 38.487 -0.029 0.000 1.008 90 N HN 0.179 nan 8.380 nan 0.000 0.472 91 E N 0.332 120.484 120.200 -0.079 0.000 2.158 91 E HA 0.236 4.586 4.350 0.000 0.000 0.271 91 E C 0.562 177.111 176.600 -0.084 0.000 0.911 91 E CA -0.515 55.833 56.400 -0.086 0.000 0.767 91 E CB 2.334 31.962 29.700 -0.120 0.000 1.120 91 E HN 0.005 nan 8.360 nan 0.000 0.405 92 L N 1.992 123.185 121.223 -0.050 0.000 2.201 92 L HA 0.096 4.436 4.340 0.000 0.000 0.212 92 L C 0.701 177.536 176.870 -0.060 0.000 1.105 92 L CA 1.012 55.831 54.840 -0.035 0.000 0.775 92 L CB 0.150 42.204 42.059 -0.008 0.000 0.913 92 L HN 0.666 nan 8.230 nan 0.000 0.440 93 G N -0.942 107.812 108.800 -0.077 0.000 2.466 93 G HA2 0.418 4.378 3.960 0.000 0.000 0.291 93 G HA3 0.418 4.378 3.960 0.000 0.000 0.291 93 G C -1.784 173.058 174.900 -0.097 0.000 1.460 93 G CA -0.685 44.360 45.100 -0.092 0.000 0.791 93 G HN 0.018 nan 8.290 nan 0.000 0.505 94 R N -0.355 120.079 120.500 -0.110 0.000 2.626 94 R HA 0.701 5.041 4.340 0.000 0.000 0.274 94 R C -1.973 174.293 176.300 -0.056 0.000 1.031 94 R CA -0.585 55.463 56.100 -0.087 0.000 0.898 94 R CB 2.330 32.554 30.300 -0.126 0.000 1.222 94 R HN 0.549 nan 8.270 nan 0.000 0.455 95 V N 2.178 122.075 119.914 -0.029 0.000 2.735 95 V HA 0.616 4.736 4.120 0.000 0.000 0.310 95 V C -0.789 175.294 176.094 -0.019 0.000 1.061 95 V CA -0.584 61.707 62.300 -0.014 0.000 0.913 95 V CB 2.005 33.833 31.823 0.008 0.000 1.005 95 V HN 0.845 nan 8.190 nan 0.000 0.428 96 S N 2.970 118.651 115.700 -0.033 0.000 2.549 96 S HA 0.922 5.392 4.470 0.000 0.000 0.280 96 S C -0.919 173.623 174.600 -0.096 0.000 1.109 96 S CA 0.043 58.214 58.200 -0.049 0.000 0.905 96 S CB 1.946 65.117 63.200 -0.048 0.000 1.081 96 S HN 1.543 nan 8.310 nan 0.000 0.477 97 A N 3.842 126.578 122.820 -0.140 0.000 2.408 97 A HA 0.761 5.081 4.320 0.000 0.000 0.295 97 A C -0.809 176.516 177.584 -0.433 0.000 1.040 97 A CA -0.817 51.013 52.037 -0.346 0.000 0.707 97 A CB 1.184 19.910 19.000 -0.457 0.000 1.235 97 A HN 0.824 nan 8.150 nan 0.000 0.418 98 R N 2.053 122.292 120.500 -0.436 0.000 2.275 98 R HA 0.508 4.848 4.340 0.000 0.000 0.326 98 R C -1.287 174.814 176.300 -0.332 0.000 0.973 98 R CA -0.148 55.785 56.100 -0.278 0.000 0.854 98 R CB 0.886 31.107 30.300 -0.130 0.000 1.156 98 R HN 0.631 nan 8.270 nan 0.000 0.487 99 F N -0.110 119.838 119.950 -0.004 0.000 2.362 99 F HA 0.100 4.627 4.527 0.000 0.000 0.311 99 F C 1.984 177.782 175.800 -0.003 0.000 1.161 99 F CA -0.279 57.720 58.000 -0.002 0.000 1.085 99 F CB 0.909 39.907 39.000 -0.002 0.000 1.311 99 F HN 0.448 nan 8.300 nan 0.000 0.524 100 S N -0.927 114.904 115.700 0.217 0.000 2.489 100 S HA -0.136 4.334 4.470 0.000 0.000 0.228 100 S C 1.107 175.760 174.600 0.089 0.000 0.995 100 S CA 0.747 59.012 58.200 0.110 0.000 0.934 100 S CB -0.559 62.690 63.200 0.082 0.000 0.771 100 S HN 0.749 nan 8.310 nan 0.000 0.522 101 D N 1.077 121.539 120.400 0.103 0.000 2.324 101 D HA 0.185 4.825 4.640 0.000 0.000 0.235 101 D C 1.372 177.706 176.300 0.056 0.000 1.095 101 D CA 0.599 54.630 54.000 0.052 0.000 0.871 101 D CB -0.681 40.126 40.800 0.012 0.000 0.906 101 D HN 0.537 nan 8.370 nan 0.000 0.522 102 G N 0.247 109.097 108.800 0.084 0.000 2.179 102 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 102 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 102 G C 0.415 175.364 174.900 0.080 0.000 0.977 102 G CA 0.549 45.689 45.100 0.067 0.000 0.641 102 G HN 0.818 nan 8.290 nan 0.000 0.533 103 S N -0.227 115.544 115.700 0.118 0.000 2.617 103 S HA 0.800 5.270 4.470 0.000 0.000 0.269 103 S C 0.203 174.943 174.600 0.235 0.000 1.292 103 S CA 0.662 58.940 58.200 0.131 0.000 1.010 103 S CB 2.090 65.338 63.200 0.079 0.000 0.944 103 S HN 1.947 nan 8.310 nan 0.000 0.536 104 S N 0.721 116.526 115.700 0.174 0.000 2.595 104 S HA 0.761 5.231 4.470 0.000 0.000 0.281 104 S C -1.280 173.409 174.600 0.149 0.000 1.117 104 S CA -0.952 57.342 58.200 0.157 0.000 0.873 104 S CB 1.350 64.578 63.200 0.047 0.000 1.108 104 S HN 1.205 nan 8.310 nan 0.000 0.477 105 L N 1.226 122.527 121.223 0.129 0.000 2.441 105 L HA 0.687 5.027 4.340 0.000 0.000 0.270 105 L C -1.135 175.754 176.870 0.031 0.000 0.973 105 L CA -0.306 54.592 54.840 0.098 0.000 0.842 105 L CB 1.690 43.880 42.059 0.218 0.000 1.239 105 L HN 0.870 nan 8.230 nan 0.000 0.406 106 R N 5.640 126.136 120.500 -0.007 0.000 2.494 106 R HA 0.802 5.142 4.340 0.000 0.000 0.305 106 R C -1.081 175.204 176.300 -0.024 0.000 0.959 106 R CA -0.427 55.662 56.100 -0.018 0.000 0.864 106 R CB 1.823 32.107 30.300 -0.026 0.000 1.159 106 R HN 0.616 nan 8.270 nan 0.000 0.446 107 I N 0.198 120.766 120.570 -0.003 0.000 2.785 107 I HA 0.440 4.610 4.170 0.000 0.000 0.302 107 I C -0.344 175.772 176.117 -0.001 0.000 1.069 107 I CA -0.832 60.475 61.300 0.011 0.000 1.045 107 I CB 2.449 40.492 38.000 0.071 0.000 1.236 107 I HN 0.406 nan 8.210 nan 0.000 0.429 108 S N 2.848 118.548 115.700 0.001 0.000 2.575 108 S HA 0.637 5.107 4.470 0.000 0.000 0.278 108 S C -1.074 173.524 174.600 -0.003 0.000 1.139 108 S CA -0.465 57.724 58.200 -0.017 0.000 0.954 108 S CB 1.879 65.063 63.200 -0.028 0.000 1.054 108 S HN 0.294 nan 8.310 nan 0.000 0.483 109 V N 4.434 124.341 119.914 -0.012 0.000 2.376 109 V HA 0.430 4.550 4.120 0.000 0.000 0.287 109 V C 0.755 176.841 176.094 -0.014 0.000 1.015 109 V CA -0.816 61.483 62.300 -0.002 0.000 0.834 109 V CB 1.179 33.006 31.823 0.007 0.000 1.001 109 V HN 0.994 nan 8.190 nan 0.000 0.428 110 T N 1.327 115.876 114.554 -0.008 0.000 2.748 110 T HA 0.100 4.450 4.350 0.000 0.000 0.304 110 T C 1.223 175.921 174.700 -0.003 0.000 1.041 110 T CA -0.280 61.813 62.100 -0.012 0.000 1.033 110 T CB 0.503 69.366 68.868 -0.008 0.000 0.995 110 T HN 0.511 nan 8.240 nan 0.000 0.536 111 N N 1.073 119.771 118.700 -0.003 0.000 2.149 111 N HA -0.128 4.612 4.740 0.000 0.000 0.188 111 N C 2.101 177.617 175.510 0.010 0.000 1.019 111 N CA 1.590 54.646 53.050 0.010 0.000 0.857 111 N CB -0.756 37.734 38.487 0.005 0.000 0.997 111 N HN 0.847 nan 8.380 nan 0.000 0.426 112 S N 0.312 116.014 115.700 0.004 0.000 2.547 112 S HA -0.042 4.428 4.470 0.000 0.000 0.235 112 S C 0.384 174.990 174.600 0.009 0.000 0.980 112 S CA 0.332 58.534 58.200 0.004 0.000 0.941 112 S CB -0.299 62.903 63.200 0.002 0.000 0.763 112 S HN 0.347 nan 8.310 nan 0.000 0.532 113 E N 0.053 120.260 120.200 0.012 0.000 2.553 113 E HA -0.136 4.214 4.350 0.000 0.000 0.264 113 E C -1.022 175.590 176.600 0.021 0.000 1.068 113 E CA 0.307 56.717 56.400 0.017 0.000 0.774 113 E CB -1.940 27.770 29.700 0.017 0.000 1.349 113 E HN 0.606 nan 8.360 nan 0.000 0.404 114 L N 1.028 122.262 121.223 0.018 0.000 2.264 114 L HA 0.354 4.694 4.340 0.000 0.000 0.289 114 L C 0.371 177.259 176.870 0.029 0.000 1.044 114 L CA -0.759 54.095 54.840 0.024 0.000 0.807 114 L CB 1.358 43.427 42.059 0.017 0.000 1.192 114 L HN -0.146 nan 8.230 nan 0.000 0.425 115 V N 3.414 123.356 119.914 0.047 0.000 2.333 115 V HA 0.230 4.350 4.120 0.000 0.000 0.274 115 V C 0.186 176.319 176.094 0.064 0.000 1.028 115 V CA -0.514 61.824 62.300 0.063 0.000 0.851 115 V CB 1.273 33.153 31.823 0.096 0.000 1.000 115 V HN 0.735 nan 8.190 nan 0.000 0.456 116 E N 3.868 124.088 120.200 0.033 0.000 2.204 116 E HA 0.757 5.107 4.350 0.000 0.000 0.276 116 E C -0.623 175.964 176.600 -0.022 0.000 0.974 116 E CA -0.611 55.792 56.400 0.006 0.000 0.815 116 E CB 1.817 31.510 29.700 -0.012 0.000 1.119 116 E HN 0.767 nan 8.360 nan 0.000 0.393 117 A N 3.908 126.666 122.820 -0.103 0.000 2.414 117 A HA 0.435 4.755 4.320 0.000 0.000 0.306 117 A C -1.100 176.335 177.584 -0.248 0.000 1.054 117 A CA -0.663 51.238 52.037 -0.226 0.000 0.724 117 A CB 1.583 20.239 19.000 -0.574 0.000 1.267 117 A HN 0.723 nan 8.150 nan 0.000 0.418 118 E N 2.193 122.280 120.200 -0.189 0.000 2.224 118 E HA 0.628 4.978 4.350 0.000 0.000 0.265 118 E C -1.636 174.887 176.600 -0.129 0.000 0.878 118 E CA -0.425 55.889 56.400 -0.144 0.000 0.759 118 E CB 1.159 30.811 29.700 -0.081 0.000 1.164 118 E HN 0.602 nan 8.360 nan 0.000 0.414 119 I N 4.292 124.786 120.570 -0.126 0.000 2.433 119 I HA 0.455 4.625 4.170 0.000 0.000 0.292 119 I C -0.323 175.773 176.117 -0.036 0.000 1.001 119 I CA -0.768 60.489 61.300 -0.072 0.000 1.119 119 I CB 1.711 39.655 38.000 -0.093 0.000 1.289 119 I HN 0.384 nan 8.210 nan 0.000 0.438 120 R N 3.522 124.020 120.500 -0.004 0.000 2.534 120 R HA 0.505 4.845 4.340 0.000 0.000 0.301 120 R C -0.251 176.058 176.300 0.016 0.000 0.961 120 R CA -0.723 55.378 56.100 0.002 0.000 0.871 120 R CB 2.179 32.481 30.300 0.004 0.000 1.170 120 R HN 0.698 nan 8.270 nan 0.000 0.446 121 T N -1.127 113.431 114.554 0.007 0.000 2.849 121 T HA 0.398 4.748 4.350 0.000 0.000 0.276 121 T C 1.353 176.061 174.700 0.014 0.000 0.971 121 T CA -0.228 61.877 62.100 0.008 0.000 0.949 121 T CB 1.505 70.372 68.868 -0.003 0.000 1.093 121 T HN 0.544 nan 8.240 nan 0.000 0.545 122 A N 1.524 124.352 122.820 0.013 0.000 1.873 122 A HA -0.065 4.255 4.320 0.000 0.000 0.215 122 A C 2.056 179.646 177.584 0.009 0.000 1.186 122 A CA 1.344 53.389 52.037 0.014 0.000 0.616 122 A CB -1.062 17.946 19.000 0.013 0.000 0.823 122 A HN 0.945 nan 8.150 nan 0.000 0.442 123 N N -0.131 118.573 118.700 0.006 0.000 2.485 123 N HA -0.090 4.650 4.740 0.000 0.000 0.199 123 N C -0.115 175.398 175.510 0.006 0.000 1.236 123 N CA 0.761 53.814 53.050 0.006 0.000 0.852 123 N CB -0.589 37.902 38.487 0.006 0.000 1.018 123 N HN 0.350 nan 8.380 nan 0.000 0.457 124 N N 0.957 119.660 118.700 0.006 0.000 2.688 124 N HA -0.159 4.581 4.740 0.000 0.000 0.261 124 N C -1.489 174.023 175.510 0.003 0.000 1.116 124 N CA 0.587 53.639 53.050 0.004 0.000 0.689 124 N CB -1.063 37.427 38.487 0.004 0.000 0.882 124 N HN 0.583 nan 8.380 nan 0.000 0.554 125 E N 0.679 120.879 120.200 0.001 0.000 2.299 125 E HA 0.448 4.798 4.350 0.000 0.000 0.265 125 E C -0.204 176.392 176.600 -0.007 0.000 0.911 125 E CA -0.955 55.444 56.400 -0.002 0.000 0.789 125 E CB 2.060 31.760 29.700 0.000 0.000 1.246 125 E HN 0.224 nan 8.360 nan 0.000 0.427 126 K N 3.020 123.414 120.400 -0.011 0.000 2.675 126 K HA 0.299 4.620 4.320 0.000 0.000 0.224 126 K C -1.290 175.292 176.600 -0.030 0.000 1.003 126 K CA -0.315 55.960 56.287 -0.021 0.000 1.034 126 K CB 0.352 32.842 32.500 -0.017 0.000 1.218 126 K HN 0.505 nan 8.250 nan 0.000 0.507 127 I N 2.434 122.978 120.570 -0.043 0.000 2.474 127 I HA 0.160 4.330 4.170 0.000 0.000 0.287 127 I C 0.018 176.079 176.117 -0.093 0.000 1.048 127 I CA -0.137 61.127 61.300 -0.060 0.000 1.383 127 I CB 1.681 39.641 38.000 -0.066 0.000 1.412 127 I HN 0.408 nan 8.210 nan 0.000 0.531 128 T N 5.504 120.008 114.554 -0.084 0.000 2.881 128 T HA 0.456 4.806 4.350 0.000 0.000 0.291 128 T C -0.513 174.131 174.700 -0.093 0.000 0.990 128 T CA -0.441 61.601 62.100 -0.096 0.000 0.976 128 T CB 1.588 70.422 68.868 -0.056 0.000 0.970 128 T HN 0.180 nan 8.240 nan 0.000 0.438 129 V N 4.821 124.649 119.914 -0.143 0.000 2.448 129 V HA 0.535 4.655 4.120 0.000 0.000 0.295 129 V C -0.697 175.389 176.094 -0.013 0.000 1.025 129 V CA -0.842 61.415 62.300 -0.072 0.000 0.859 129 V CB 1.522 33.282 31.823 -0.104 0.000 0.988 129 V HN 0.628 nan 8.190 nan 0.000 0.431 130 L N 5.564 126.805 121.223 0.029 0.000 2.331 130 L HA 0.835 5.175 4.340 0.000 0.000 0.275 130 L C -0.444 176.475 176.870 0.082 0.000 1.022 130 L CA -0.150 54.717 54.840 0.045 0.000 0.812 130 L CB 1.574 43.650 42.059 0.028 0.000 1.257 130 L HN 0.609 nan 8.230 nan 0.000 0.435 131 L N 0.722 121.999 121.223 0.089 0.000 3.002 131 L HA 0.422 4.762 4.340 0.000 0.000 0.267 131 L C -1.452 175.470 176.870 0.087 0.000 0.997 131 L CA -0.302 54.605 54.840 0.111 0.000 0.961 131 L CB 1.767 43.944 42.059 0.197 0.000 1.502 131 L HN 0.640 nan 8.230 nan 0.000 0.408 132 E N 0.278 120.523 120.200 0.074 0.000 2.221 132 E HA 0.519 4.869 4.350 0.000 0.000 0.268 132 E C -1.236 175.394 176.600 0.050 0.000 0.933 132 E CA -0.701 55.732 56.400 0.054 0.000 0.809 132 E CB 1.986 31.711 29.700 0.041 0.000 1.190 132 E HN 0.449 nan 8.360 nan 0.000 0.406 133 S N 2.470 118.195 115.700 0.042 0.000 2.567 133 S HA 0.173 4.643 4.470 0.000 0.000 0.262 133 S C 0.127 174.742 174.600 0.024 0.000 1.237 133 S CA -0.670 57.551 58.200 0.036 0.000 1.093 133 S CB -0.359 62.866 63.200 0.042 0.000 1.095 133 S HN 0.365 nan 8.310 nan 0.000 0.489 134 N N 3.665 122.376 118.700 0.018 0.000 2.125 134 N HA 0.099 4.839 4.740 0.000 0.000 0.241 134 N C 0.894 176.403 175.510 -0.001 0.000 1.273 134 N CA 0.345 53.401 53.050 0.008 0.000 0.947 134 N CB -0.087 38.402 38.487 0.004 0.000 1.036 134 N HN 0.711 nan 8.380 nan 0.000 0.409 135 E N -0.832 119.361 120.200 -0.012 0.000 2.571 135 E HA 0.153 4.503 4.350 0.000 0.000 0.222 135 E C 1.328 177.904 176.600 -0.040 0.000 0.904 135 E CA -0.049 56.335 56.400 -0.025 0.000 1.157 135 E CB 0.773 30.458 29.700 -0.025 0.000 1.158 135 E HN 0.354 nan 8.360 nan 0.000 0.540 136 Q N 1.261 121.036 119.800 -0.041 0.000 2.225 136 Q HA 0.026 4.366 4.340 0.000 0.000 0.193 136 Q C 0.627 176.591 176.000 -0.060 0.000 0.990 136 Q CA 0.379 56.138 55.803 -0.072 0.000 0.841 136 Q CB 0.032 28.714 28.738 -0.093 0.000 0.941 136 Q HN 0.133 nan 8.270 nan 0.000 0.516 137 N N 2.466 121.141 118.700 -0.042 0.000 2.670 137 N HA -0.060 4.680 4.740 0.000 0.000 0.296 137 N C -0.667 174.860 175.510 0.029 0.000 1.216 137 N CA 0.280 53.325 53.050 -0.009 0.000 1.123 137 N CB -0.124 38.360 38.487 -0.005 0.000 1.459 137 N HN 0.117 nan 8.380 nan 0.000 0.509 138 R N 0.884 121.424 120.500 0.067 0.000 4.806 138 R HA -0.002 4.338 4.340 0.000 0.000 0.194 138 R C 1.255 177.632 176.300 0.129 0.000 2.211 138 R CA -0.258 55.888 56.100 0.077 0.000 1.801 138 R CB -0.325 30.002 30.300 0.045 0.000 1.251 138 R HN 0.399 nan 8.270 nan 0.000 0.747 139 L N 0.446 121.721 121.223 0.086 0.000 2.042 139 L HA -0.200 4.140 4.340 0.000 0.000 0.210 139 L C 1.708 178.636 176.870 0.097 0.000 1.076 139 L CA 1.770 56.660 54.840 0.083 0.000 0.749 139 L CB -0.128 41.956 42.059 0.041 0.000 0.893 139 L HN 0.393 nan 8.230 nan 0.000 0.432 140 L N -0.900 120.370 121.223 0.079 0.000 2.079 140 L HA -0.263 4.077 4.340 0.000 0.000 0.210 140 L C 2.577 179.504 176.870 0.095 0.000 1.081 140 L CA 1.520 56.402 54.840 0.070 0.000 0.752 140 L CB -0.525 41.561 42.059 0.045 0.000 0.896 140 L HN 0.442 nan 8.230 nan 0.000 0.433 141 Q N -0.975 118.900 119.800 0.127 0.000 2.311 141 Q HA -0.050 4.290 4.340 0.000 0.000 0.203 141 Q C 1.742 177.913 176.000 0.285 0.000 0.954 141 Q CA 1.089 57.017 55.803 0.207 0.000 0.885 141 Q CB 0.064 28.879 28.738 0.128 0.000 0.963 141 Q HN 0.388 nan 8.270 nan 0.000 0.471 142 S N 0.546 116.411 115.700 0.274 0.000 2.754 142 S HA 0.193 4.663 4.470 0.000 0.000 0.223 142 S C 0.099 174.731 174.600 0.054 0.000 0.951 142 S CA 0.213 58.540 58.200 0.212 0.000 0.954 142 S CB -0.141 63.179 63.200 0.201 0.000 0.780 142 S HN 0.145 nan 8.310 nan 0.000 0.509 143 L N -0.148 121.101 121.223 0.044 0.000 2.376 143 L HA 0.471 4.811 4.340 0.000 0.000 0.258 143 L C -2.883 173.986 176.870 -0.002 0.000 1.013 143 L CA -2.769 52.079 54.840 0.014 0.000 0.822 143 L CB 1.404 43.487 42.059 0.041 0.000 1.388 143 L HN -0.319 nan 8.230 nan 0.000 0.413 144 P HA 0.136 nan 4.420 nan 0.000 0.238 144 P C -0.827 176.498 177.300 0.042 0.000 1.714 144 P CA 0.322 63.434 63.100 0.019 0.000 0.908 144 P CB -0.603 31.118 31.700 0.034 0.000 1.893 145 I N -3.522 117.067 120.570 0.031 0.000 2.603 145 I HA 0.557 4.727 4.170 0.000 0.000 0.300 145 I C -0.558 175.565 176.117 0.010 0.000 1.017 145 I CA -1.133 60.179 61.300 0.020 0.000 1.098 145 I CB 2.234 40.240 38.000 0.010 0.000 1.279 145 I HN -0.286 nan 8.210 nan 0.000 0.437 146 D N 5.205 125.597 120.400 -0.015 0.000 2.255 146 D HA 0.473 5.113 4.640 0.000 0.000 0.249 146 D C -0.385 175.856 176.300 -0.098 0.000 1.078 146 D CA -0.182 53.784 54.000 -0.056 0.000 0.896 146 D CB 1.765 42.514 40.800 -0.085 0.000 1.194 146 D HN 0.541 nan 8.370 nan 0.000 0.429 147 R N 0.082 120.504 120.500 -0.129 0.000 2.867 147 R HA 0.336 4.676 4.340 0.000 0.000 0.268 147 R C -0.410 175.756 176.300 -0.223 0.000 1.014 147 R CA -0.829 55.188 56.100 -0.138 0.000 0.946 147 R CB 1.824 32.080 30.300 -0.074 0.000 1.208 147 R HN 0.426 nan 8.270 nan 0.000 0.477 148 H N 1.948 120.980 119.070 -0.062 0.000 2.741 148 H HA 0.324 4.880 4.556 0.000 0.000 0.282 148 H C -0.306 174.956 175.328 -0.110 0.000 1.122 148 H CA 0.247 56.253 56.048 -0.070 0.000 1.293 148 H CB 0.642 30.373 29.762 -0.052 0.000 1.415 148 H HN 0.240 nan 8.280 nan 0.000 0.472 149 M N 3.293 122.855 119.600 -0.064 0.000 2.727 149 M HA 0.261 4.741 4.480 0.000 0.000 0.300 149 M C -1.462 174.749 176.300 -0.148 0.000 1.246 149 M CA -1.629 53.556 55.300 -0.191 0.000 0.835 149 M CB 2.595 34.930 32.600 -0.443 0.000 1.755 149 M HN 0.274 nan 8.290 nan 0.000 0.473 150 P HA 0.130 nan 4.420 nan 0.000 0.261 150 P C -1.405 175.929 177.300 0.057 0.000 1.268 150 P CA 0.640 63.728 63.100 -0.019 0.000 0.833 150 P CB 0.126 31.854 31.700 0.046 0.000 1.231 151 Y N -1.595 118.704 120.300 -0.003 0.000 2.504 151 Y HA 0.478 5.028 4.550 0.000 0.000 0.344 151 Y C -0.304 175.586 175.900 -0.018 0.000 1.023 151 Y CA -2.345 55.749 58.100 -0.010 0.000 1.020 151 Y CB 0.498 38.946 38.460 -0.020 0.000 1.282 151 Y HN -0.355 nan 8.280 nan 0.000 0.454 152 I N 3.617 124.279 120.570 0.154 0.000 2.662 152 I HA -0.019 4.151 4.170 0.000 0.000 0.285 152 I C 0.472 176.677 176.117 0.147 0.000 1.161 152 I CA 0.327 61.678 61.300 0.084 0.000 1.415 152 I CB 0.426 38.475 38.000 0.082 0.000 1.385 152 I HN 0.789 nan 8.210 nan 0.000 0.552 153 Q N 5.858 125.662 119.800 0.007 0.000 2.361 153 Q HA 0.165 4.505 4.340 0.000 0.000 0.276 153 Q C -1.103 174.824 176.000 -0.122 0.000 1.022 153 Q CA 0.286 56.062 55.803 -0.044 0.000 0.898 153 Q CB 0.902 29.526 28.738 -0.191 0.000 1.246 153 Q HN 0.456 nan 8.270 nan 0.000 0.410 154 V N 5.917 125.736 119.914 -0.158 0.000 2.409 154 V HA 0.347 4.467 4.120 0.000 0.000 0.291 154 V C -0.566 175.356 176.094 -0.287 0.000 1.020 154 V CA -0.710 61.505 62.300 -0.141 0.000 0.848 154 V CB 1.315 33.153 31.823 0.026 0.000 0.990 154 V HN 0.824 nan 8.190 nan 0.000 0.430 155 H N 4.320 123.396 119.070 0.009 0.000 2.573 155 H HA 0.630 5.186 4.556 0.000 0.000 0.351 155 H C -0.357 175.051 175.328 0.134 0.000 1.163 155 H CA -0.861 55.192 56.048 0.008 0.000 1.205 155 H CB 1.896 31.736 29.762 0.130 0.000 1.605 155 H HN 0.393 nan 8.280 nan 0.000 0.525 156 R N 0.451 121.148 120.500 0.329 0.000 2.643 156 R HA 0.643 4.983 4.340 0.000 0.000 0.272 156 R C -0.044 176.675 176.300 0.698 0.000 0.995 156 R CA -0.825 55.532 56.100 0.429 0.000 1.032 156 R CB 1.312 31.788 30.300 0.293 0.000 1.126 156 R HN 0.721 nan 8.270 nan 0.000 0.505 157 A N 1.723 124.797 122.820 0.423 0.000 2.248 157 A HA 0.792 5.112 4.320 0.000 0.000 0.316 157 A C -0.315 177.308 177.584 0.065 0.000 1.101 157 A CA -0.530 51.655 52.037 0.247 0.000 0.875 157 A CB 0.711 19.784 19.000 0.121 0.000 1.207 157 A HN 0.507 nan 8.150 nan 0.000 0.504 164 T N -0.829 113.752 114.554 0.046 0.000 2.706 164 T HA -0.027 4.323 4.350 0.000 0.000 0.255 164 T C 0.718 175.445 174.700 0.045 0.000 1.048 164 T CA 1.276 63.406 62.100 0.050 0.000 1.153 164 T CB -0.019 68.875 68.868 0.043 0.000 0.865 164 T HN 0.530 nan 8.240 nan 0.000 0.414 165 D N 1.465 121.886 120.400 0.036 0.000 2.478 165 D HA 0.093 4.733 4.640 0.000 0.000 0.274 165 D C 1.205 177.525 176.300 0.034 0.000 1.234 165 D CA 0.147 54.167 54.000 0.033 0.000 1.069 165 D CB 0.310 41.126 40.800 0.026 0.000 1.113 165 D HN 0.318 nan 8.370 nan 0.000 0.571 166 T N -4.720 109.853 114.554 0.032 0.000 3.065 166 T HA 0.022 4.372 4.350 0.000 0.000 0.252 166 T C 1.497 176.217 174.700 0.032 0.000 1.099 166 T CA 0.599 62.720 62.100 0.035 0.000 1.063 166 T CB -0.469 68.421 68.868 0.036 0.000 0.948 166 T HN 0.360 nan 8.240 nan 0.000 0.506 167 T N 1.533 116.104 114.554 0.027 0.000 2.809 167 T HA 0.020 4.370 4.350 0.000 0.000 0.260 167 T C 2.277 176.990 174.700 0.022 0.000 1.039 167 T CA 1.190 63.304 62.100 0.024 0.000 1.141 167 T CB -0.579 68.300 68.868 0.018 0.000 0.869 167 T HN 0.376 nan 8.240 nan 0.000 0.437 168 S N 0.901 116.613 115.700 0.021 0.000 2.370 168 S HA -0.051 4.419 4.470 0.000 0.000 0.226 168 S C 2.062 176.678 174.600 0.027 0.000 1.033 168 S CA 1.106 59.318 58.200 0.019 0.000 1.011 168 S CB -0.384 62.829 63.200 0.021 0.000 0.852 168 S HN 0.363 nan 8.310 nan 0.000 0.457 169 M N 0.586 120.206 119.600 0.033 0.000 2.086 169 M HA -0.095 4.385 4.480 0.000 0.000 0.261 169 M C 2.121 178.446 176.300 0.042 0.000 1.067 169 M CA 1.492 56.816 55.300 0.039 0.000 1.116 169 M CB -0.171 32.454 32.600 0.042 0.000 1.348 169 M HN 0.188 nan 8.290 nan 0.000 0.407 170 R N -0.334 120.190 120.500 0.040 0.000 2.189 170 R HA -0.064 4.276 4.340 0.000 0.000 0.218 170 R C 1.632 177.957 176.300 0.042 0.000 1.074 170 R CA 0.911 57.036 56.100 0.043 0.000 0.991 170 R CB -0.236 30.090 30.300 0.043 0.000 0.883 170 R HN 0.476 nan 8.270 nan 0.000 0.457 171 N N 0.773 119.495 118.700 0.037 0.000 2.207 171 N HA -0.117 4.623 4.740 0.000 0.000 0.182 171 N C 1.677 177.223 175.510 0.059 0.000 1.020 171 N CA 0.640 53.711 53.050 0.036 0.000 0.858 171 N CB -0.247 38.248 38.487 0.014 0.000 0.991 171 N HN 0.064 nan 8.380 nan 0.000 0.427 172 L N 1.310 122.569 121.223 0.059 0.000 2.013 172 L HA -0.107 4.233 4.340 0.000 0.000 0.212 172 L C 2.015 178.966 176.870 0.135 0.000 1.073 172 L CA 1.351 56.252 54.840 0.101 0.000 0.753 172 L CB -1.030 41.076 42.059 0.077 0.000 0.890 172 L HN 0.092 nan 8.230 nan 0.000 0.432 173 L N 0.198 121.465 121.223 0.073 0.000 2.012 173 L HA -0.060 4.280 4.340 0.000 0.000 0.210 173 L C 2.412 179.287 176.870 0.008 0.000 1.073 173 L CA 2.122 56.981 54.840 0.032 0.000 0.748 173 L CB -1.660 40.416 42.059 0.029 0.000 0.891 173 L HN 0.376 nan 8.230 nan 0.000 0.431 174 G N -1.882 106.943 108.800 0.041 0.000 2.537 174 G HA2 -0.340 3.620 3.960 0.000 0.000 0.220 174 G HA3 -0.340 3.620 3.960 0.000 0.000 0.220 174 G C 1.379 176.317 174.900 0.063 0.000 1.111 174 G CA 0.997 46.117 45.100 0.032 0.000 0.748 174 G HN 0.475 nan 8.290 nan 0.000 0.564 175 F N 1.606 121.509 119.950 -0.079 0.000 2.399 175 F HA 0.063 4.590 4.527 0.000 0.000 0.282 175 F C 2.843 178.572 175.800 -0.118 0.000 1.027 175 F CA 1.656 59.604 58.000 -0.087 0.000 1.333 175 F CB -0.593 38.369 39.000 -0.063 0.000 1.132 175 F HN 0.107 nan 8.300 nan 0.000 0.590 176 T N -1.563 112.878 114.554 -0.188 0.000 2.929 176 T HA -0.131 4.219 4.350 0.000 0.000 0.271 176 T C 1.800 176.283 174.700 -0.362 0.000 1.085 176 T CA 1.200 63.110 62.100 -0.316 0.000 1.125 176 T CB -1.109 67.703 68.868 -0.092 0.000 0.874 176 T HN 0.331 nan 8.240 nan 0.000 0.494 177 S N 0.332 115.783 115.700 -0.415 0.000 2.671 177 S HA 0.253 4.723 4.470 0.000 0.000 0.220 177 S C 1.298 175.603 174.600 -0.492 0.000 0.951 177 S CA -0.583 57.168 58.200 -0.748 0.000 0.932 177 S CB -0.103 62.343 63.200 -1.256 0.000 0.777 177 S HN 0.418 nan 8.310 nan 0.000 0.508 178 K N 0.687 120.873 120.400 -0.356 0.000 2.402 178 K HA 0.417 4.737 4.320 0.000 0.000 0.204 178 K C 0.021 176.465 176.600 -0.260 0.000 1.056 178 K CA -0.030 56.112 56.287 -0.241 0.000 1.069 178 K CB 0.549 32.931 32.500 -0.196 0.000 0.888 178 K HN 0.404 nan 8.250 nan 0.000 0.546 179 L N 1.058 122.069 121.223 -0.353 0.000 2.335 179 L HA 0.317 4.657 4.340 0.000 0.000 0.268 179 L C 0.850 177.654 176.870 -0.111 0.000 1.016 179 L CA -0.916 53.716 54.840 -0.347 0.000 0.805 179 L CB 1.240 42.791 42.059 -0.846 0.000 1.311 179 L HN -0.041 nan 8.230 nan 0.000 0.456 180 S N -0.521 115.225 115.700 0.078 0.000 2.593 180 S HA 0.469 4.939 4.470 0.000 0.000 0.269 180 S C -0.133 174.583 174.600 0.194 0.000 1.334 180 S CA -0.455 57.837 58.200 0.153 0.000 1.015 180 S CB 1.086 64.377 63.200 0.151 0.000 0.912 180 S HN 0.720 nan 8.310 nan 0.000 0.541 181 T N -1.218 113.386 114.554 0.083 0.000 2.888 181 T HA 0.671 5.021 4.350 0.000 0.000 0.288 181 T C -0.609 174.081 174.700 -0.016 0.000 1.063 181 T CA -0.866 61.265 62.100 0.052 0.000 1.010 181 T CB 1.267 70.168 68.868 0.055 0.000 1.214 181 T HN 0.592 nan 8.240 nan 0.000 0.533 182 T N 1.775 116.310 114.554 -0.031 0.000 2.792 182 T HA 0.520 4.870 4.350 0.000 0.000 0.280 182 T C 0.095 174.758 174.700 -0.061 0.000 0.990 182 T CA -0.606 61.448 62.100 -0.077 0.000 0.960 182 T CB 0.471 69.287 68.868 -0.086 0.000 0.939 182 T HN 0.470 nan 8.240 nan 0.000 0.439 183 L N 3.703 124.857 121.223 -0.115 0.000 2.456 183 L HA 0.392 4.732 4.340 0.000 0.000 0.272 183 L C -0.048 176.812 176.870 -0.017 0.000 1.189 183 L CA -0.056 54.724 54.840 -0.100 0.000 0.846 183 L CB 0.267 42.172 42.059 -0.256 0.000 1.111 183 L HN 0.504 nan 8.230 nan 0.000 0.475 184 I N 3.992 124.588 120.570 0.044 0.000 2.436 184 I HA 0.326 4.497 4.170 0.000 0.000 0.289 184 I C -1.995 174.183 176.117 0.102 0.000 1.010 184 I CA -1.964 59.381 61.300 0.075 0.000 1.098 184 I CB 1.940 40.000 38.000 0.099 0.000 1.266 184 I HN 0.431 nan 8.210 nan 0.000 0.434 185 P HA 0.175 nan 4.420 nan 0.000 0.271 185 P C -1.277 176.033 177.300 0.017 0.000 1.216 185 P CA 0.055 63.146 63.100 -0.015 0.000 0.776 185 P CB 0.498 32.180 31.700 -0.029 0.000 0.881 186 H N -0.357 118.756 119.070 0.072 0.000 2.651 186 H HA 0.644 5.200 4.556 0.000 0.000 0.353 186 H C 0.010 175.349 175.328 0.017 0.000 1.178 186 H CA -0.955 55.105 56.048 0.021 0.000 1.224 186 H CB 0.594 30.354 29.762 -0.004 0.000 1.702 186 H HN 0.319 nan 8.280 nan 0.000 0.550 187 N N -0.037 118.787 118.700 0.206 0.000 2.813 187 N HA 0.403 5.144 4.740 0.000 0.000 0.320 187 N C 0.705 176.315 175.510 0.166 0.000 1.315 187 N CA -0.540 52.608 53.050 0.163 0.000 0.871 187 N CB 0.267 38.793 38.487 0.065 0.000 1.241 187 N HN 0.716 nan 8.380 nan 0.000 0.602 188 A N -1.274 121.600 122.820 0.089 0.000 2.067 188 A HA -0.161 4.159 4.320 0.000 0.000 0.219 188 A C 1.899 179.481 177.584 -0.002 0.000 1.158 188 A CA 1.343 53.405 52.037 0.041 0.000 0.661 188 A CB -0.870 18.148 19.000 0.029 0.000 0.801 188 A HN 0.785 nan 8.150 nan 0.000 0.452 189 Q N -0.318 119.482 119.800 -0.000 0.000 2.269 189 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 189 Q C 1.488 177.459 176.000 -0.049 0.000 0.946 189 Q CA 1.646 57.434 55.803 -0.025 0.000 0.877 189 Q CB 0.030 28.758 28.738 -0.017 0.000 0.963 189 Q HN 0.664 nan 8.270 nan 0.000 0.472 190 T N -2.411 112.118 114.554 -0.042 0.000 3.054 190 T HA 0.084 4.434 4.350 0.000 0.000 0.255 190 T C 0.094 174.691 174.700 -0.171 0.000 1.035 190 T CA -0.250 61.799 62.100 -0.085 0.000 0.941 190 T CB 0.233 69.073 68.868 -0.047 0.000 1.026 190 T HN 0.040 nan 8.240 nan 0.000 0.533 191 D N 3.648 123.927 120.400 -0.201 0.000 2.358 191 D HA 0.167 4.807 4.640 0.000 0.000 0.258 191 D C -1.261 174.861 176.300 -0.297 0.000 1.223 191 D CA -2.349 51.396 54.000 -0.425 0.000 0.886 191 D CB 1.607 42.125 40.800 -0.471 0.000 1.120 191 D HN 0.044 nan 8.370 nan 0.000 0.482 192 P HA -0.077 nan 4.420 nan 0.000 0.225 192 P C 1.179 178.395 177.300 -0.139 0.000 1.148 192 P CA 0.688 63.697 63.100 -0.151 0.000 0.779 192 P CB 0.346 32.035 31.700 -0.019 0.000 0.780 193 L N -1.791 119.322 121.223 -0.184 0.000 2.607 193 L HA 0.160 4.500 4.340 0.000 0.000 0.228 193 L C 0.969 177.731 176.870 -0.179 0.000 1.123 193 L CA 0.131 54.819 54.840 -0.254 0.000 0.890 193 L CB 0.034 41.972 42.059 -0.202 0.000 1.103 193 L HN -0.114 nan 8.230 nan 0.000 0.468 194 S N -1.267 114.340 115.700 -0.156 0.000 2.786 194 S HA 0.856 5.327 4.470 0.000 0.000 0.307 194 S C 0.387 174.930 174.600 -0.095 0.000 1.121 194 S CA 0.064 58.200 58.200 -0.107 0.000 0.975 194 S CB 2.004 65.153 63.200 -0.085 0.000 1.220 194 S HN 0.397 nan 8.310 nan 0.000 0.550 195 G N 1.265 110.025 108.800 -0.067 0.000 2.466 195 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 195 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 195 G C -2.321 172.549 174.900 -0.049 0.000 1.237 195 G CA -0.021 45.045 45.100 -0.057 0.000 0.954 195 G HN 0.590 nan 8.290 nan 0.000 0.580 196 P HA 0.218 nan 4.420 nan 0.000 0.212 196 P C 0.892 178.170 177.300 -0.038 0.000 1.146 196 P CA 2.185 65.264 63.100 -0.036 0.000 0.891 196 P CB -0.042 31.640 31.700 -0.030 0.000 0.773 197 T N -1.012 113.518 114.554 -0.039 0.000 3.154 197 T HA 0.442 4.792 4.350 0.000 0.000 0.381 197 T C -2.801 171.867 174.700 -0.054 0.000 1.368 197 T CA -2.023 60.055 62.100 -0.037 0.000 1.155 197 T CB 0.751 69.606 68.868 -0.021 0.000 1.120 197 T HN -0.020 nan 8.240 nan 0.000 0.570 198 P HA 0.309 nan 4.420 nan 0.000 0.281 198 P C 0.062 177.218 177.300 -0.239 0.000 1.252 198 P CA -0.229 62.734 63.100 -0.227 0.000 0.778 198 P CB 0.133 31.664 31.700 -0.282 0.000 0.895 199 F N 0.576 120.274 119.950 -0.419 0.000 2.914 199 F HA -0.274 4.253 4.527 0.000 0.000 0.304 199 F C 1.853 177.421 175.800 -0.387 0.000 0.712 199 F CA 1.282 58.848 58.000 -0.722 0.000 1.211 199 F CB -2.918 35.700 39.000 -0.636 0.000 1.515 199 F HN 0.378 nan 8.300 nan 0.000 0.350 200 S N -1.119 114.563 115.700 -0.029 0.000 2.440 200 S HA -0.169 4.301 4.470 0.000 0.000 0.238 200 S C 1.760 176.339 174.600 -0.035 0.000 1.010 200 S CA 1.259 59.441 58.200 -0.031 0.000 0.972 200 S CB -0.453 62.744 63.200 -0.004 0.000 0.774 200 S HN 0.684 nan 8.310 nan 0.000 0.501 201 S N 0.035 115.756 115.700 0.034 0.000 2.554 201 S HA 0.368 4.838 4.470 0.000 0.000 0.226 201 S C 1.295 175.902 174.600 0.011 0.000 0.980 201 S CA -0.331 57.907 58.200 0.063 0.000 0.939 201 S CB -0.542 62.738 63.200 0.133 0.000 0.832 201 S HN 0.483 nan 8.310 nan 0.000 0.486 202 I N 0.793 121.245 120.570 -0.197 0.000 2.118 202 I HA -0.221 3.949 4.170 0.000 0.000 0.241 202 I C 1.595 177.589 176.117 -0.205 0.000 1.070 202 I CA 1.856 62.973 61.300 -0.305 0.000 1.327 202 I CB -0.116 37.454 38.000 -0.716 0.000 1.034 202 I HN 0.268 nan 8.210 nan 0.000 0.405 203 F N 0.004 119.960 119.950 0.010 0.000 2.163 203 F HA -0.170 4.357 4.527 0.000 0.000 0.297 203 F C 2.481 178.281 175.800 0.000 0.000 1.094 203 F CA 1.231 59.227 58.000 -0.007 0.000 1.290 203 F CB -1.171 37.822 39.000 -0.012 0.000 1.017 203 F HN 0.061 nan 8.300 nan 0.000 0.483 204 M N 0.635 120.348 119.600 0.189 0.000 2.088 204 M HA -0.273 4.207 4.480 0.000 0.000 0.256 204 M C 1.614 177.956 176.300 0.071 0.000 1.071 204 M CA 2.214 57.588 55.300 0.123 0.000 1.097 204 M CB -0.365 32.309 32.600 0.125 0.000 1.315 204 M HN 0.021 nan 8.290 nan 0.000 0.406 205 D N -0.340 120.109 120.400 0.082 0.000 2.218 205 D HA -0.121 4.519 4.640 0.000 0.000 0.204 205 D C 1.881 178.195 176.300 0.023 0.000 0.976 205 D CA 1.865 55.923 54.000 0.096 0.000 0.853 205 D CB -0.489 40.413 40.800 0.170 0.000 0.939 205 D HN 0.473 nan 8.370 nan 0.000 0.481 206 T N 0.030 114.556 114.554 -0.047 0.000 2.770 206 T HA -0.117 4.233 4.350 0.000 0.000 0.258 206 T C 2.163 176.608 174.700 -0.426 0.000 1.039 206 T CA 0.879 62.759 62.100 -0.367 0.000 1.143 206 T CB -0.674 68.131 68.868 -0.105 0.000 0.866 206 T HN 0.278 nan 8.240 nan 0.000 0.428 207 C N 2.994 122.196 119.300 -0.163 0.000 2.367 207 C HA -0.172 4.288 4.460 0.000 0.000 0.276 207 C C 2.858 177.762 174.990 -0.144 0.000 1.195 207 C CA 1.745 60.687 59.018 -0.127 0.000 1.756 207 C CB -1.003 26.710 27.740 -0.045 0.000 2.046 207 C HN 0.684 nan 8.230 nan 0.000 0.453 208 R N 0.558 120.999 120.500 -0.098 0.000 2.323 208 R HA 0.158 4.498 4.340 0.000 0.000 0.198 208 R C 1.902 178.170 176.300 -0.052 0.000 0.988 208 R CA 1.381 57.448 56.100 -0.055 0.000 1.041 208 R CB -0.640 29.655 30.300 -0.008 0.000 0.926 208 R HN 0.563 nan 8.270 nan 0.000 0.476 209 G N 1.601 110.286 108.800 -0.191 0.000 2.490 209 G HA2 0.096 4.056 3.960 0.000 0.000 0.211 209 G HA3 0.096 4.056 3.960 0.000 0.000 0.211 209 G C 0.578 175.423 174.900 -0.092 0.000 1.159 209 G CA -0.367 44.681 45.100 -0.087 0.000 0.819 209 G HN 0.098 nan 8.290 nan 0.000 0.539 210 L N 1.360 122.339 121.223 -0.407 0.000 2.534 210 L HA 0.389 4.729 4.340 0.000 0.000 0.271 210 L C 1.515 178.372 176.870 -0.021 0.000 1.178 210 L CA 0.919 55.687 54.840 -0.121 0.000 0.907 210 L CB 0.761 42.721 42.059 -0.166 0.000 1.164 210 L HN 0.435 nan 8.230 nan 0.000 0.482 211 G N 2.453 111.282 108.800 0.048 0.000 2.541 211 G HA2 -0.241 3.719 3.960 0.000 0.000 0.201 211 G HA3 -0.241 3.719 3.960 0.000 0.000 0.201 211 G C 0.720 175.658 174.900 0.064 0.000 1.026 211 G CA -0.056 45.069 45.100 0.041 0.000 0.687 211 G HN 0.582 nan 8.290 nan 0.000 0.492 212 N N 1.218 119.972 118.700 0.091 0.000 2.184 212 N HA 0.497 5.237 4.740 0.000 0.000 0.206 212 N C 0.829 176.416 175.510 0.128 0.000 1.151 212 N CA 0.771 53.879 53.050 0.097 0.000 0.878 212 N CB 1.156 39.696 38.487 0.089 0.000 1.014 212 N HN 0.816 nan 8.380 nan 0.000 0.512 213 A N 0.939 123.866 122.820 0.180 0.000 2.264 213 A HA 0.490 4.811 4.320 0.000 0.000 0.304 213 A C 0.183 177.838 177.584 0.119 0.000 1.100 213 A CA -0.368 51.777 52.037 0.180 0.000 0.839 213 A CB 0.821 19.994 19.000 0.290 0.000 1.121 213 A HN 0.009 nan 8.150 nan 0.000 0.496 214 K N 0.574 121.025 120.400 0.085 0.000 2.262 214 K HA 0.507 4.827 4.320 0.000 0.000 0.282 214 K C -1.393 175.240 176.600 0.056 0.000 1.066 214 K CA -0.034 56.291 56.287 0.064 0.000 0.901 214 K CB 0.420 32.950 32.500 0.050 0.000 1.089 214 K HN 0.483 nan 8.250 nan 0.000 0.476 215 L N 3.034 124.293 121.223 0.060 0.000 2.362 215 L HA 0.610 4.950 4.340 0.000 0.000 0.271 215 L C -1.182 175.703 176.870 0.024 0.000 1.002 215 L CA 0.095 54.965 54.840 0.049 0.000 0.818 215 L CB 2.194 44.311 42.059 0.097 0.000 1.298 215 L HN 0.671 nan 8.230 nan 0.000 0.420 216 S N 5.547 121.246 115.700 -0.001 0.000 2.746 216 S HA 0.584 5.054 4.470 0.000 0.000 0.273 216 S C -1.233 173.326 174.600 -0.068 0.000 1.172 216 S CA -0.630 57.554 58.200 -0.026 0.000 1.116 216 S CB 0.142 63.327 63.200 -0.025 0.000 1.057 216 S HN 0.557 nan 8.310 nan 0.000 0.483 217 L N 4.336 125.511 121.223 -0.080 0.000 2.257 217 L HA 0.484 4.824 4.340 0.000 0.000 0.290 217 L C 0.249 177.019 176.870 -0.166 0.000 1.044 217 L CA -0.796 53.943 54.840 -0.169 0.000 0.810 217 L CB 0.263 42.237 42.059 -0.142 0.000 1.193 217 L HN 0.708 nan 8.230 nan 0.000 0.425 218 N N 3.192 121.770 118.700 -0.204 0.000 2.714 218 N HA -0.212 4.528 4.740 0.000 0.000 0.252 218 N C 1.002 176.451 175.510 -0.102 0.000 1.014 218 N CA 1.281 54.242 53.050 -0.148 0.000 0.735 218 N CB -0.869 37.532 38.487 -0.143 0.000 0.924 218 N HN 1.082 nan 8.380 nan 0.000 0.540 219 G N -3.194 105.549 108.800 -0.094 0.000 2.184 219 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 219 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 219 G C 0.008 174.869 174.900 -0.065 0.000 0.975 219 G CA 0.301 45.349 45.100 -0.085 0.000 0.642 219 G HN 0.571 nan 8.290 nan 0.000 0.536 220 V N 1.303 121.183 119.914 -0.056 0.000 2.333 220 V HA 0.427 4.547 4.120 0.000 0.000 0.274 220 V C 0.362 176.444 176.094 -0.020 0.000 1.028 220 V CA -0.423 61.856 62.300 -0.034 0.000 0.851 220 V CB 1.450 33.255 31.823 -0.029 0.000 1.000 220 V HN 0.417 nan 8.190 nan 0.000 0.456 221 D N 4.965 125.359 120.400 -0.009 0.000 2.425 221 D HA 0.132 4.772 4.640 0.000 0.000 0.247 221 D C -0.314 175.995 176.300 0.015 0.000 1.147 221 D CA -0.079 53.924 54.000 0.004 0.000 0.879 221 D CB 0.618 41.423 40.800 0.009 0.000 1.179 221 D HN 0.258 nan 8.370 nan 0.000 0.456 222 I N 6.588 127.174 120.570 0.027 0.000 2.347 222 I HA 0.262 4.432 4.170 0.000 0.000 0.283 222 I C -2.012 174.132 176.117 0.045 0.000 1.058 222 I CA -2.780 58.543 61.300 0.038 0.000 1.202 222 I CB 0.251 38.283 38.000 0.053 0.000 1.386 222 I HN 0.343 nan 8.210 nan 0.000 0.475 223 P HA 0.091 nan 4.420 nan 0.000 0.273 223 P C 0.697 178.021 177.300 0.041 0.000 1.250 223 P CA -0.233 62.889 63.100 0.036 0.000 0.793 223 P CB 1.180 32.896 31.700 0.026 0.000 1.011 224 A N 0.649 123.493 122.820 0.040 0.000 2.178 224 A HA -0.192 4.129 4.320 0.000 0.000 0.218 224 A C 2.085 179.687 177.584 0.029 0.000 1.157 224 A CA 1.451 53.512 52.037 0.040 0.000 0.689 224 A CB -1.248 17.775 19.000 0.038 0.000 0.787 224 A HN 0.590 nan 8.150 nan 0.000 0.465 225 N N 0.709 119.423 118.700 0.024 0.000 2.132 225 N HA -0.032 4.708 4.740 0.000 0.000 0.187 225 N C 1.872 177.391 175.510 0.014 0.000 1.038 225 N CA 1.695 54.754 53.050 0.016 0.000 0.846 225 N CB -0.498 37.997 38.487 0.014 0.000 1.012 225 N HN 0.271 nan 8.380 nan 0.000 0.429 226 A N 0.948 123.779 122.820 0.018 0.000 1.978 226 A HA -0.177 4.143 4.320 0.000 0.000 0.220 226 A C 2.179 179.777 177.584 0.023 0.000 1.170 226 A CA 1.450 53.497 52.037 0.017 0.000 0.636 226 A CB -0.674 18.339 19.000 0.022 0.000 0.810 226 A HN 0.543 nan 8.150 nan 0.000 0.448 227 Q N -0.602 119.218 119.800 0.034 0.000 2.084 227 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 227 Q C 1.916 177.928 176.000 0.019 0.000 0.978 227 Q CA 1.738 57.568 55.803 0.044 0.000 0.844 227 Q CB -0.137 28.639 28.738 0.063 0.000 0.898 227 Q HN 0.682 nan 8.270 nan 0.000 0.426 228 K N 0.168 120.574 120.400 0.009 0.000 2.296 228 K HA 0.000 4.320 4.320 0.000 0.000 0.200 228 K C 1.904 178.497 176.600 -0.012 0.000 1.048 228 K CA 0.430 56.713 56.287 -0.006 0.000 0.966 228 K CB 0.149 32.645 32.500 -0.005 0.000 0.754 228 K HN 0.161 nan 8.250 nan 0.000 0.466 229 L N 0.699 121.917 121.223 -0.009 0.000 2.201 229 L HA -0.138 4.202 4.340 0.000 0.000 0.212 229 L C 2.194 179.049 176.870 -0.025 0.000 1.105 229 L CA 0.501 55.328 54.840 -0.021 0.000 0.775 229 L CB -0.197 41.848 42.059 -0.023 0.000 0.913 229 L HN 0.190 nan 8.230 nan 0.000 0.440 230 L N -0.418 120.800 121.223 -0.009 0.000 2.202 230 L HA -0.050 4.291 4.340 0.000 0.000 0.205 230 L C 2.620 179.483 176.870 -0.012 0.000 1.083 230 L CA 1.251 56.090 54.840 -0.002 0.000 0.790 230 L CB -0.480 41.598 42.059 0.031 0.000 0.942 230 L HN 0.052 nan 8.230 nan 0.000 0.452 231 R N -0.138 120.348 120.500 -0.023 0.000 2.080 231 R HA -0.195 4.145 4.340 0.000 0.000 0.236 231 R C 1.852 178.126 176.300 -0.043 0.000 1.137 231 R CA 2.191 58.266 56.100 -0.042 0.000 0.943 231 R CB -0.461 29.807 30.300 -0.054 0.000 0.846 231 R HN 0.413 nan 8.270 nan 0.000 0.431 232 D N 0.513 120.891 120.400 -0.038 0.000 2.103 232 D HA -0.215 4.425 4.640 0.000 0.000 0.190 232 D C 1.799 178.073 176.300 -0.044 0.000 0.997 232 D CA 1.856 55.832 54.000 -0.039 0.000 0.833 232 D CB -0.638 40.141 40.800 -0.035 0.000 0.961 232 D HN 0.446 nan 8.370 nan 0.000 0.447 233 A N 0.302 123.096 122.820 -0.044 0.000 2.093 233 A HA -0.178 4.142 4.320 0.000 0.000 0.222 233 A C 2.392 179.949 177.584 -0.045 0.000 1.162 233 A CA 1.183 53.191 52.037 -0.047 0.000 0.655 233 A CB -0.688 18.283 19.000 -0.048 0.000 0.805 233 A HN 0.248 nan 8.150 nan 0.000 0.461 234 L N -2.913 118.282 121.223 -0.047 0.000 2.168 234 L HA 0.244 4.584 4.340 0.000 0.000 0.203 234 L C 2.022 178.839 176.870 -0.088 0.000 1.078 234 L CA 0.963 55.767 54.840 -0.060 0.000 0.780 234 L CB -0.076 41.952 42.059 -0.051 0.000 0.939 234 L HN 0.558 nan 8.230 nan 0.000 0.451 235 G N -1.009 107.741 108.800 -0.084 0.000 2.672 235 G HA2 -0.148 3.813 3.960 0.000 0.000 0.197 235 G HA3 -0.148 3.813 3.960 0.000 0.000 0.197 235 G C 0.263 175.107 174.900 -0.093 0.000 0.995 235 G CA -0.611 44.433 45.100 -0.094 0.000 0.754 235 G HN 0.050 nan 8.290 nan 0.000 0.505 236 L N 2.182 123.351 121.223 -0.090 0.000 2.505 236 L HA 0.216 4.556 4.340 0.000 0.000 0.275 236 L C 1.799 178.638 176.870 -0.051 0.000 1.264 236 L CA -0.001 54.796 54.840 -0.072 0.000 1.148 236 L CB 0.039 42.062 42.059 -0.058 0.000 1.377 236 L HN 0.197 nan 8.230 nan 0.000 0.442 237 K N 1.065 121.437 120.400 -0.046 0.000 1.995 237 K HA -0.031 4.289 4.320 0.000 0.000 0.207 237 K C 0.661 177.241 176.600 -0.034 0.000 1.041 237 K CA 1.037 57.302 56.287 -0.037 0.000 0.942 237 K CB 0.149 32.629 32.500 -0.032 0.000 0.731 237 K HN 0.664 nan 8.250 nan 0.000 0.439 238 D N -1.486 118.895 120.400 -0.032 0.000 2.650 238 D HA 0.086 4.726 4.640 0.000 0.000 0.255 238 D C 0.593 176.873 176.300 -0.033 0.000 1.135 238 D CA -0.359 53.616 54.000 -0.043 0.000 1.099 238 D CB 0.766 41.532 40.800 -0.056 0.000 1.273 238 D HN -0.192 nan 8.370 nan 0.000 0.628 239 T N -0.903 113.603 114.554 -0.080 0.000 2.881 239 T HA -0.119 4.231 4.350 0.000 0.000 0.270 239 T C 1.096 175.865 174.700 0.115 0.000 1.068 239 T CA 1.252 63.325 62.100 -0.046 0.000 1.131 239 T CB -0.451 68.316 68.868 -0.169 0.000 0.871 239 T HN 0.427 nan 8.240 nan 0.000 0.479 240 H N 0.540 119.623 119.070 0.022 0.000 2.542 240 H HA 0.260 4.816 4.556 0.000 0.000 0.283 240 H C 0.229 175.563 175.328 0.010 0.000 1.059 240 H CA -0.688 55.378 56.048 0.030 0.000 1.162 240 H CB 0.413 30.187 29.762 0.020 0.000 1.539 240 H HN 0.229 nan 8.280 nan 0.000 0.543 241 S N 1.512 117.267 115.700 0.092 0.000 2.439 241 S HA 0.218 4.688 4.470 0.000 0.000 0.282 241 S C 0.522 175.044 174.600 -0.130 0.000 1.170 241 S CA -0.968 57.222 58.200 -0.016 0.000 1.054 241 S CB 1.283 64.457 63.200 -0.043 0.000 0.956 241 S HN 0.296 nan 8.310 nan 0.000 0.490 242 S N 2.902 118.470 115.700 -0.220 0.000 2.617 242 S HA 0.539 5.009 4.470 0.000 0.000 0.269 242 S C -2.698 171.600 174.600 -0.503 0.000 1.292 242 S CA -1.289 56.544 58.200 -0.613 0.000 1.010 242 S CB -0.406 62.544 63.200 -0.417 0.000 0.944 242 S HN 0.479 nan 8.310 nan 0.000 0.536 243 P HA 0.211 nan 4.420 nan 0.000 0.272 243 P C -0.190 176.971 177.300 -0.231 0.000 1.223 243 P CA -0.283 62.602 63.100 -0.358 0.000 0.784 243 P CB -0.039 31.459 31.700 -0.336 0.000 0.923 244 T N 1.268 115.728 114.554 -0.156 0.000 2.934 244 T HA -0.065 4.285 4.350 0.000 0.000 0.321 244 T C 1.412 176.039 174.700 -0.121 0.000 1.080 244 T CA 0.027 62.058 62.100 -0.115 0.000 1.132 244 T CB 0.267 69.084 68.868 -0.085 0.000 1.039 244 T HN 0.409 nan 8.240 nan 0.000 0.543 245 R N 1.683 122.118 120.500 -0.108 0.000 2.115 245 R HA -0.086 4.254 4.340 0.000 0.000 0.230 245 R C 2.026 178.230 176.300 -0.159 0.000 1.111 245 R CA 1.383 57.411 56.100 -0.121 0.000 0.976 245 R CB -0.299 29.939 30.300 -0.103 0.000 0.870 245 R HN 0.501 nan 8.270 nan 0.000 0.445 246 N N -0.492 118.128 118.700 -0.133 0.000 2.289 246 N HA -0.108 4.632 4.740 0.000 0.000 0.184 246 N C 1.312 176.755 175.510 -0.112 0.000 1.016 246 N CA 1.250 54.216 53.050 -0.140 0.000 0.872 246 N CB 0.088 38.551 38.487 -0.040 0.000 0.973 246 N HN 0.084 nan 8.380 nan 0.000 0.433 247 V N 0.510 120.369 119.914 -0.092 0.000 2.379 247 V HA -0.055 4.065 4.120 0.000 0.000 0.243 247 V C 2.079 178.126 176.094 -0.079 0.000 1.035 247 V CA 0.898 63.157 62.300 -0.068 0.000 1.035 247 V CB -0.288 31.491 31.823 -0.073 0.000 0.673 247 V HN 0.200 nan 8.190 nan 0.000 0.457 248 I N 0.459 120.968 120.570 -0.103 0.000 2.286 248 I HA -0.225 3.946 4.170 0.000 0.000 0.248 248 I C 2.084 178.140 176.117 -0.101 0.000 1.115 248 I CA 1.579 62.827 61.300 -0.086 0.000 1.392 248 I CB -0.367 37.582 38.000 -0.086 0.000 1.065 248 I HN 0.307 nan 8.210 nan 0.000 0.418 249 D N -0.809 119.474 120.400 -0.196 0.000 2.216 249 D HA -0.062 4.579 4.640 0.000 0.000 0.208 249 D C 1.735 177.941 176.300 -0.156 0.000 0.960 249 D CA 1.220 55.045 54.000 -0.291 0.000 0.861 249 D CB 0.078 40.529 40.800 -0.583 0.000 0.985 249 D HN 0.368 nan 8.370 nan 0.000 0.493 250 H N -1.288 117.771 119.070 -0.019 0.000 3.360 250 H HA 0.441 4.997 4.556 0.000 0.000 0.262 250 H C 1.258 176.577 175.328 -0.015 0.000 1.149 250 H CA 0.522 56.562 56.048 -0.012 0.000 1.181 250 H CB 0.944 30.700 29.762 -0.010 0.000 1.564 250 H HN 0.110 nan 8.280 nan 0.000 0.565 251 G N 1.433 110.271 108.800 0.062 0.000 2.698 251 G HA2 -0.223 3.737 3.960 0.000 0.000 0.225 251 G HA3 -0.223 3.737 3.960 0.000 0.000 0.225 251 G C -0.383 174.515 174.900 -0.002 0.000 1.345 251 G CA -0.439 44.664 45.100 0.005 0.000 0.871 251 G HN 0.092 nan 8.290 nan 0.000 0.540 252 I N 1.397 121.949 120.570 -0.031 0.000 2.752 252 I HA 0.243 4.413 4.170 0.000 0.000 0.287 252 I C 1.818 177.930 176.117 -0.009 0.000 1.188 252 I CA 0.703 61.988 61.300 -0.026 0.000 1.427 252 I CB 0.656 38.634 38.000 -0.036 0.000 1.365 252 I HN 1.022 nan 8.210 nan 0.000 0.585 253 S N 6.260 121.960 115.700 0.000 0.000 2.573 253 S HA 0.054 4.524 4.470 0.000 0.000 0.277 253 S C 1.194 175.803 174.600 0.015 0.000 1.346 253 S CA -0.204 58.009 58.200 0.021 0.000 1.034 253 S CB 0.978 64.200 63.200 0.036 0.000 0.879 253 S HN 0.692 nan 8.310 nan 0.000 0.528 254 R N 0.289 120.810 120.500 0.035 0.000 2.115 254 R HA -0.088 4.252 4.340 0.000 0.000 0.226 254 R C 2.365 178.708 176.300 0.071 0.000 1.100 254 R CA 1.543 57.664 56.100 0.035 0.000 0.980 254 R CB -0.579 29.739 30.300 0.031 0.000 0.875 254 R HN 0.969 nan 8.270 nan 0.000 0.445 255 H N 0.147 119.215 119.070 -0.003 0.000 2.267 255 H HA -0.149 4.407 4.556 0.000 0.000 0.297 255 H C 1.007 176.336 175.328 0.001 0.000 1.080 255 H CA 2.009 58.056 56.048 -0.001 0.000 1.278 255 H CB 0.055 29.816 29.762 -0.001 0.000 1.365 255 H HN 0.194 nan 8.280 nan 0.000 0.489 256 D N 0.711 120.929 120.400 -0.303 0.000 2.133 256 D HA -0.176 4.464 4.640 0.000 0.000 0.192 256 D C 2.328 178.533 176.300 -0.158 0.000 1.001 256 D CA 1.504 55.316 54.000 -0.313 0.000 0.844 256 D CB -0.692 40.010 40.800 -0.164 0.000 0.944 256 D HN 0.540 nan 8.370 nan 0.000 0.447 257 A N 0.810 123.585 122.820 -0.076 0.000 1.873 257 A HA -0.293 4.027 4.320 0.000 0.000 0.218 257 A C 2.107 179.679 177.584 -0.021 0.000 1.193 257 A CA 2.100 54.117 52.037 -0.033 0.000 0.629 257 A CB -0.780 18.209 19.000 -0.019 0.000 0.826 257 A HN 0.274 nan 8.150 nan 0.000 0.447 258 E N -1.090 119.104 120.200 -0.011 0.000 2.077 258 E HA -0.247 4.103 4.350 0.000 0.000 0.193 258 E C 2.304 178.905 176.600 0.001 0.000 0.989 258 E CA 1.258 57.665 56.400 0.011 0.000 0.800 258 E CB -0.173 29.552 29.700 0.043 0.000 0.746 258 E HN 0.790 nan 8.360 nan 0.000 0.452 259 Q N 0.682 120.463 119.800 -0.031 0.000 2.096 259 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 259 Q C 2.071 178.057 176.000 -0.023 0.000 0.982 259 Q CA 1.320 57.104 55.803 -0.032 0.000 0.850 259 Q CB -0.054 28.627 28.738 -0.095 0.000 0.901 259 Q HN 0.326 nan 8.270 nan 0.000 0.422 260 I N 0.252 120.803 120.570 -0.031 0.000 2.756 260 I HA -0.196 3.974 4.170 0.000 0.000 0.262 260 I C 2.105 178.226 176.117 0.008 0.000 1.225 260 I CA 0.630 61.924 61.300 -0.009 0.000 1.472 260 I CB -0.240 37.756 38.000 -0.006 0.000 1.094 260 I HN 0.243 nan 8.210 nan 0.000 0.454 261 A N 1.094 123.919 122.820 0.008 0.000 1.887 261 A HA -0.049 4.271 4.320 0.000 0.000 0.212 261 A C 2.373 179.965 177.584 0.012 0.000 1.198 261 A CA 0.594 52.639 52.037 0.014 0.000 0.628 261 A CB -0.321 18.688 19.000 0.016 0.000 0.847 261 A HN 0.215 nan 8.150 nan 0.000 0.449 262 R N 0.337 120.844 120.500 0.012 0.000 2.091 262 R HA -0.094 4.247 4.340 0.000 0.000 0.238 262 R C 1.083 177.390 176.300 0.012 0.000 1.136 262 R CA 1.328 57.436 56.100 0.013 0.000 0.959 262 R CB -0.268 30.042 30.300 0.017 0.000 0.856 262 R HN 0.405 nan 8.270 nan 0.000 0.437 263 E N 0.750 120.957 120.200 0.010 0.000 2.505 263 E HA 0.057 4.407 4.350 0.000 0.000 0.197 263 E C -0.172 176.435 176.600 0.013 0.000 1.111 263 E CA 0.382 56.789 56.400 0.011 0.000 0.887 263 E CB 0.290 29.994 29.700 0.008 0.000 0.913 263 E HN 0.131 nan 8.360 nan 0.000 0.517 264 S N -0.197 115.511 115.700 0.013 0.000 2.634 264 S HA 0.413 4.883 4.470 0.000 0.000 0.296 264 S C -0.294 174.312 174.600 0.010 0.000 1.104 264 S CA -0.784 57.424 58.200 0.013 0.000 0.920 264 S CB 1.961 65.170 63.200 0.014 0.000 1.111 264 S HN -0.045 nan 8.310 nan 0.000 0.493 265 S N 1.100 116.806 115.700 0.009 0.000 2.430 265 S HA 0.794 5.264 4.470 0.000 0.000 0.289 265 S C 0.353 174.954 174.600 0.001 0.000 1.143 265 S CA -0.568 57.636 58.200 0.007 0.000 1.067 265 S CB 0.719 63.924 63.200 0.009 0.000 0.964 265 S HN 1.084 nan 8.310 nan 0.000 0.485 266 G N 1.538 110.338 108.800 0.001 0.000 2.317 266 G HA2 0.447 4.407 3.960 0.000 0.000 0.293 266 G HA3 0.447 4.407 3.960 0.000 0.000 0.293 266 G C -0.815 174.085 174.900 -0.001 0.000 1.287 266 G CA -0.397 44.700 45.100 -0.005 0.000 0.850 266 G HN 0.861 nan 8.290 nan 0.000 0.515 267 S N -0.843 114.854 115.700 -0.004 0.000 2.652 267 S HA 0.420 4.890 4.470 0.000 0.000 0.270 267 S C 0.492 175.093 174.600 0.001 0.000 1.243 267 S CA 0.393 58.593 58.200 0.000 0.000 0.999 267 S CB 1.734 64.933 63.200 -0.001 0.000 0.973 267 S HN 0.471 nan 8.310 nan 0.000 0.544 268 D N 0.640 121.042 120.400 0.004 0.000 2.178 268 D HA -0.097 4.543 4.640 0.000 0.000 0.202 268 D C 1.689 177.991 176.300 0.003 0.000 0.974 268 D CA 1.123 55.126 54.000 0.005 0.000 0.841 268 D CB 0.003 40.807 40.800 0.006 0.000 0.953 268 D HN 0.701 nan 8.370 nan 0.000 0.478 269 K N 0.911 121.313 120.400 0.002 0.000 2.031 269 K HA -0.128 4.192 4.320 0.000 0.000 0.205 269 K C 2.125 178.722 176.600 -0.004 0.000 1.049 269 K CA 0.822 57.109 56.287 0.000 0.000 0.939 269 K CB 0.103 32.604 32.500 0.000 0.000 0.717 269 K HN -0.029 nan 8.250 nan 0.000 0.438 270 Q N 0.697 120.491 119.800 -0.009 0.000 2.077 270 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 270 Q C 1.999 177.992 176.000 -0.012 0.000 0.989 270 Q CA 2.166 57.958 55.803 -0.018 0.000 0.853 270 Q CB 0.020 28.742 28.738 -0.027 0.000 0.907 270 Q HN 0.257 nan 8.270 nan 0.000 0.418 271 K N -0.183 120.214 120.400 -0.005 0.000 2.103 271 K HA -0.181 4.139 4.320 0.000 0.000 0.207 271 K C 2.029 178.633 176.600 0.007 0.000 1.048 271 K CA 1.077 57.365 56.287 0.002 0.000 0.930 271 K CB -0.188 32.315 32.500 0.005 0.000 0.716 271 K HN 0.197 nan 8.250 nan 0.000 0.444 272 A N 1.660 124.483 122.820 0.006 0.000 1.877 272 A HA -0.234 4.086 4.320 0.000 0.000 0.216 272 A C 1.918 179.508 177.584 0.010 0.000 1.186 272 A CA 1.616 53.657 52.037 0.008 0.000 0.620 272 A CB -0.466 18.537 19.000 0.006 0.000 0.822 272 A HN 0.303 nan 8.150 nan 0.000 0.443 273 E N -0.477 119.727 120.200 0.008 0.000 2.130 273 E HA -0.158 4.192 4.350 0.000 0.000 0.196 273 E C 1.980 178.603 176.600 0.038 0.000 0.998 273 E CA 1.389 57.797 56.400 0.013 0.000 0.806 273 E CB -0.290 29.406 29.700 -0.005 0.000 0.738 273 E HN 0.423 nan 8.360 nan 0.000 0.459 274 V N 0.583 120.515 119.914 0.031 0.000 2.307 274 V HA -0.230 3.890 4.120 0.000 0.000 0.245 274 V C 2.316 178.475 176.094 0.108 0.000 1.045 274 V CA 1.405 63.752 62.300 0.078 0.000 1.024 274 V CB -0.347 31.501 31.823 0.042 0.000 0.651 274 V HN 0.145 nan 8.190 nan 0.000 0.449 275 V N 0.006 119.947 119.914 0.046 0.000 2.469 275 V HA -0.208 3.912 4.120 0.000 0.000 0.251 275 V C 2.576 178.654 176.094 -0.027 0.000 1.064 275 V CA 1.756 64.066 62.300 0.016 0.000 1.066 275 V CB -0.711 31.116 31.823 0.007 0.000 0.667 275 V HN 0.564 nan 8.190 nan 0.000 0.461 276 E N -0.276 119.905 120.200 -0.033 0.000 2.072 276 E HA -0.188 4.162 4.350 0.000 0.000 0.191 276 E C 1.999 178.420 176.600 -0.298 0.000 0.985 276 E CA 1.263 57.586 56.400 -0.129 0.000 0.801 276 E CB -0.487 29.174 29.700 -0.065 0.000 0.750 276 E HN 0.650 nan 8.360 nan 0.000 0.452 277 F N 1.562 121.363 119.950 -0.249 0.000 2.134 277 F HA -0.119 4.408 4.527 0.000 0.000 0.299 277 F C 2.062 177.750 175.800 -0.186 0.000 1.097 277 F CA 1.113 58.976 58.000 -0.228 0.000 1.264 277 F CB -0.197 38.754 39.000 -0.082 0.000 1.001 277 F HN -0.095 nan 8.300 nan 0.000 0.479 278 L N -0.617 120.494 121.223 -0.187 0.000 2.275 278 L HA -0.195 4.145 4.340 0.000 0.000 0.215 278 L C 1.680 178.410 176.870 -0.233 0.000 1.119 278 L CA 0.490 55.197 54.840 -0.222 0.000 0.790 278 L CB -0.708 41.345 42.059 -0.011 0.000 0.919 278 L HN 0.229 nan 8.230 nan 0.000 0.443 279 C N -0.872 118.281 119.300 -0.245 0.000 2.480 279 C HA 0.160 4.620 4.460 0.000 0.000 0.317 279 C C 0.868 175.821 174.990 -0.060 0.000 1.300 279 C CA -0.484 58.450 59.018 -0.140 0.000 1.706 279 C CB -1.953 25.728 27.740 -0.098 0.000 1.840 279 C HN 0.320 nan 8.230 nan 0.000 0.596 280 H N 0.116 119.086 119.070 -0.167 0.000 2.529 280 H HA 0.200 4.756 4.556 0.000 0.000 0.348 280 H C -1.737 173.501 175.328 -0.150 0.000 1.152 280 H CA -1.870 54.091 56.048 -0.145 0.000 1.202 280 H CB 1.631 31.285 29.762 -0.180 0.000 1.562 280 H HN -0.165 nan 8.280 nan 0.000 0.515 281 P HA -0.179 nan 4.420 nan 0.000 0.215 281 P C 0.708 177.991 177.300 -0.028 0.000 1.153 281 P CA 1.286 64.388 63.100 0.002 0.000 0.853 281 P CB 0.307 32.014 31.700 0.010 0.000 0.788 282 E N -0.676 119.507 120.200 -0.028 0.000 2.409 282 E HA -0.060 4.290 4.350 0.000 0.000 0.198 282 E C 1.981 178.542 176.600 -0.066 0.000 1.024 282 E CA 0.912 57.302 56.400 -0.017 0.000 0.861 282 E CB -0.857 28.853 29.700 0.018 0.000 0.788 282 E HN 0.183 nan 8.360 nan 0.000 0.521 283 A N 0.990 123.659 122.820 -0.252 0.000 1.933 283 A HA -0.092 4.228 4.320 0.000 0.000 0.218 283 A C 2.331 179.867 177.584 -0.080 0.000 1.175 283 A CA 1.665 53.428 52.037 -0.458 0.000 0.628 283 A CB -0.623 17.932 19.000 -0.742 0.000 0.814 283 A HN 0.321 nan 8.150 nan 0.000 0.444 284 A N -0.684 122.108 122.820 -0.047 0.000 1.897 284 A HA -0.007 4.313 4.320 0.000 0.000 0.215 284 A C 2.311 179.934 177.584 0.064 0.000 1.181 284 A CA 2.137 54.187 52.037 0.022 0.000 0.620 284 A CB -1.256 17.744 19.000 0.001 0.000 0.821 284 A HN 0.469 nan 8.150 nan 0.000 0.443 285 T N 0.922 115.502 114.554 0.043 0.000 2.580 285 T HA -0.143 4.207 4.350 0.000 0.000 0.265 285 T C 2.234 176.992 174.700 0.096 0.000 1.063 285 T CA 2.051 64.176 62.100 0.041 0.000 1.170 285 T CB -0.939 67.953 68.868 0.040 0.000 0.863 285 T HN 0.644 nan 8.240 nan 0.000 0.418 286 A N 1.291 124.200 122.820 0.148 0.000 1.896 286 A HA -0.169 4.151 4.320 0.000 0.000 0.220 286 A C 2.386 180.100 177.584 0.218 0.000 1.206 286 A CA 2.019 54.182 52.037 0.209 0.000 0.647 286 A CB -1.073 18.098 19.000 0.285 0.000 0.828 286 A HN 0.563 nan 8.150 nan 0.000 0.455 287 I N -0.782 119.922 120.570 0.224 0.000 2.141 287 I HA -0.284 3.886 4.170 0.000 0.000 0.236 287 I C 2.632 178.945 176.117 0.326 0.000 1.071 287 I CA 1.404 62.865 61.300 0.268 0.000 1.345 287 I CB -0.639 37.519 38.000 0.262 0.000 1.066 287 I HN 0.426 nan 8.210 nan 0.000 0.406 288 C N 0.761 120.210 119.300 0.249 0.000 2.413 288 C HA -0.171 4.290 4.460 0.000 0.000 0.276 288 C C 3.328 178.410 174.990 0.154 0.000 1.248 288 C CA 1.207 60.364 59.018 0.233 0.000 1.742 288 C CB -1.455 26.408 27.740 0.205 0.000 2.017 288 C HN 0.692 nan 8.230 nan 0.000 0.481 289 S N 2.498 118.221 115.700 0.039 0.000 2.374 289 S HA -0.179 4.291 4.470 0.000 0.000 0.227 289 S C 1.955 176.768 174.600 0.355 0.000 1.037 289 S CA 1.631 59.827 58.200 -0.007 0.000 1.024 289 S CB -0.699 62.482 63.200 -0.032 0.000 0.861 289 S HN 0.671 nan 8.310 nan 0.000 0.456 290 A N -0.159 122.886 122.820 0.375 0.000 2.178 290 A HA 0.240 4.560 4.320 0.000 0.000 0.218 290 A C 1.555 179.238 177.584 0.165 0.000 1.157 290 A CA 0.747 52.981 52.037 0.328 0.000 0.689 290 A CB -0.853 18.207 19.000 0.100 0.000 0.787 290 A HN 0.590 nan 8.150 nan 0.000 0.465 291 F N -2.418 117.668 119.950 0.227 0.000 2.727 291 F HA 0.220 4.747 4.527 0.000 0.000 0.302 291 F C 0.584 176.480 175.800 0.160 0.000 1.097 291 F CA -0.640 57.462 58.000 0.170 0.000 1.330 291 F CB -0.023 39.050 39.000 0.122 0.000 1.084 291 F HN 0.271 nan 8.300 nan 0.000 0.578 292 Y N 2.361 122.712 120.300 0.084 0.000 2.721 292 Y HA -0.095 4.455 4.550 0.000 0.000 0.329 292 Y C 1.507 177.323 175.900 -0.141 0.000 1.211 292 Y CA -0.124 57.875 58.100 -0.169 0.000 1.512 292 Y CB 0.400 38.480 38.460 -0.633 0.000 1.249 292 Y HN 0.224 nan 8.280 nan 0.000 0.549 293 Q N 2.311 121.932 119.800 -0.298 0.000 2.212 293 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 293 Q C 1.909 177.642 176.000 -0.445 0.000 0.950 293 Q CA 1.285 56.937 55.803 -0.252 0.000 0.863 293 Q CB 0.123 28.790 28.738 -0.119 0.000 0.944 293 Q HN 0.727 nan 8.270 nan 0.000 0.465 294 S N 0.647 115.774 115.700 -0.955 0.000 2.507 294 S HA -0.063 4.408 4.470 0.000 0.000 0.235 294 S C 1.094 175.426 174.600 -0.447 0.000 0.988 294 S CA 0.425 58.187 58.200 -0.731 0.000 0.944 294 S CB -0.177 62.518 63.200 -0.842 0.000 0.762 294 S HN 0.273 nan 8.310 nan 0.000 0.526 295 F N 2.707 122.420 119.950 -0.394 0.000 2.411 295 F HA -0.056 4.471 4.527 0.000 0.000 0.299 295 F C 1.971 177.702 175.800 -0.116 0.000 1.077 295 F CA 0.067 58.010 58.000 -0.094 0.000 1.439 295 F CB -0.771 38.310 39.000 0.135 0.000 1.085 295 F HN 0.308 nan 8.300 nan 0.000 0.564 296 N N -0.432 118.282 118.700 0.024 0.000 2.415 296 N HA -0.048 4.692 4.740 0.000 0.000 0.176 296 N C 2.145 177.622 175.510 -0.056 0.000 1.042 296 N CA 0.514 53.568 53.050 0.007 0.000 0.902 296 N CB 0.073 38.561 38.487 0.003 0.000 0.986 296 N HN 0.125 nan 8.380 nan 0.000 0.447 297 V N 2.671 122.509 119.914 -0.127 0.000 2.252 297 V HA -0.205 3.915 4.120 0.000 0.000 0.249 297 V C -0.588 175.437 176.094 -0.115 0.000 1.056 297 V CA 2.024 64.244 62.300 -0.133 0.000 1.022 297 V CB -1.489 30.230 31.823 -0.174 0.000 0.641 297 V HN 0.161 nan 8.190 nan 0.000 0.445 298 P HA -0.256 nan 4.420 nan 0.000 0.217 298 P C 1.511 178.796 177.300 -0.026 0.000 1.158 298 P CA 2.588 65.617 63.100 -0.119 0.000 0.887 298 P CB -0.149 31.416 31.700 -0.225 0.000 0.792 299 A N -1.882 120.935 122.820 -0.005 0.000 2.030 299 A HA 0.017 4.337 4.320 0.000 0.000 0.215 299 A C 2.171 179.779 177.584 0.039 0.000 1.164 299 A CA 0.579 52.636 52.037 0.034 0.000 0.697 299 A CB -1.198 17.835 19.000 0.054 0.000 0.827 299 A HN 0.074 nan 8.150 nan 0.000 0.457 300 L N -0.586 120.652 121.223 0.024 0.000 2.017 300 L HA -0.156 4.184 4.340 0.000 0.000 0.208 300 L C 2.685 179.601 176.870 0.076 0.000 1.073 300 L CA 1.842 56.712 54.840 0.050 0.000 0.745 300 L CB -1.052 41.016 42.059 0.014 0.000 0.894 300 L HN 0.305 nan 8.230 nan 0.000 0.432 301 T N 0.314 114.880 114.554 0.020 0.000 2.778 301 T HA -0.215 4.135 4.350 0.000 0.000 0.269 301 T C 1.892 176.647 174.700 0.092 0.000 1.050 301 T CA 1.281 63.397 62.100 0.026 0.000 1.137 301 T CB -0.145 68.715 68.868 -0.015 0.000 0.860 301 T HN 0.217 nan 8.240 nan 0.000 0.468 302 L N 0.609 121.877 121.223 0.075 0.000 2.307 302 L HA 0.041 4.381 4.340 0.000 0.000 0.211 302 L C 2.391 179.307 176.870 0.078 0.000 1.099 302 L CA 1.247 56.131 54.840 0.073 0.000 0.816 302 L CB -0.044 42.049 42.059 0.056 0.000 0.952 302 L HN 0.410 nan 8.230 nan 0.000 0.455 303 T N -6.127 108.480 114.554 0.089 0.000 3.043 303 T HA -0.031 4.319 4.350 0.000 0.000 0.272 303 T C 1.702 176.435 174.700 0.055 0.000 0.990 303 T CA -0.189 61.949 62.100 0.063 0.000 0.897 303 T CB -0.290 68.613 68.868 0.058 0.000 1.111 303 T HN 0.343 nan 8.240 nan 0.000 0.529 304 H N 1.556 120.636 119.070 0.016 0.000 2.489 304 H HA -0.027 4.529 4.556 0.000 0.000 0.295 304 H C 1.352 176.691 175.328 0.018 0.000 1.082 304 H CA 1.678 57.734 56.048 0.014 0.000 1.295 304 H CB -0.016 29.749 29.762 0.006 0.000 1.380 304 H HN 0.429 nan 8.280 nan 0.000 0.548 305 E N 0.947 120.813 120.200 -0.556 0.000 2.028 305 E HA -0.053 4.297 4.350 0.000 0.000 0.191 305 E C 2.515 179.001 176.600 -0.191 0.000 0.988 305 E CA 1.037 57.162 56.400 -0.458 0.000 0.799 305 E CB 0.015 29.549 29.700 -0.277 0.000 0.755 305 E HN 0.433 nan 8.360 nan 0.000 0.447 306 R N 0.122 120.562 120.500 -0.100 0.000 2.316 306 R HA 0.036 4.376 4.340 0.000 0.000 0.202 306 R C 1.904 178.197 176.300 -0.013 0.000 1.029 306 R CA 0.478 56.555 56.100 -0.038 0.000 1.018 306 R CB -0.033 30.265 30.300 -0.003 0.000 0.888 306 R HN 0.276 nan 8.270 nan 0.000 0.471 307 I N -0.612 119.950 120.570 -0.014 0.000 2.400 307 I HA -0.143 4.027 4.170 0.000 0.000 0.248 307 I C 1.900 178.031 176.117 0.023 0.000 1.109 307 I CA 0.779 62.092 61.300 0.021 0.000 1.425 307 I CB -0.147 37.884 38.000 0.052 0.000 1.094 307 I HN 0.052 nan 8.210 nan 0.000 0.425 308 S N 1.253 116.951 115.700 -0.003 0.000 2.343 308 S HA -0.168 4.302 4.470 0.000 0.000 0.219 308 S C 1.884 176.496 174.600 0.020 0.000 1.033 308 S CA 1.351 59.558 58.200 0.012 0.000 1.014 308 S CB -0.209 62.980 63.200 -0.017 0.000 0.915 308 S HN 0.327 nan 8.310 nan 0.000 0.435 309 K N 1.332 121.732 120.400 -0.001 0.000 2.242 309 K HA -0.191 4.129 4.320 0.000 0.000 0.206 309 K C 2.165 178.797 176.600 0.053 0.000 1.045 309 K CA 1.253 57.554 56.287 0.024 0.000 0.930 309 K CB -0.336 32.163 32.500 -0.003 0.000 0.726 309 K HN 0.374 nan 8.250 nan 0.000 0.462 310 A N 1.486 124.329 122.820 0.037 0.000 1.854 310 A HA -0.103 4.217 4.320 0.000 0.000 0.214 310 A C 1.994 179.637 177.584 0.098 0.000 1.192 310 A CA 1.699 53.766 52.037 0.050 0.000 0.611 310 A CB -0.325 18.695 19.000 0.034 0.000 0.832 310 A HN 0.345 nan 8.150 nan 0.000 0.442 311 S N -0.511 115.237 115.700 0.079 0.000 2.743 311 S HA 0.214 4.684 4.470 0.000 0.000 0.230 311 S C 0.780 175.427 174.600 0.078 0.000 0.950 311 S CA 0.426 58.674 58.200 0.080 0.000 0.976 311 S CB 0.031 63.269 63.200 0.062 0.000 0.779 311 S HN 0.657 nan 8.310 nan 0.000 0.487 312 E N 0.091 120.349 120.200 0.097 0.000 2.207 312 E HA 0.076 4.426 4.350 0.000 0.000 0.197 312 E C 1.218 177.882 176.600 0.106 0.000 0.914 312 E CA 0.102 56.552 56.400 0.084 0.000 0.914 312 E CB -0.344 29.402 29.700 0.076 0.000 0.893 312 E HN 0.529 nan 8.360 nan 0.000 0.479 313 Y N 2.454 122.763 120.300 0.014 0.000 2.241 313 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 313 Y C 1.781 177.691 175.900 0.017 0.000 1.166 313 Y CA 1.597 59.706 58.100 0.015 0.000 1.203 313 Y CB 0.082 38.553 38.460 0.018 0.000 0.977 313 Y HN 0.005 nan 8.280 nan 0.000 0.529 314 N N -0.203 118.601 118.700 0.173 0.000 2.376 314 N HA -0.025 4.715 4.740 0.000 0.000 0.177 314 N C 1.890 177.419 175.510 0.033 0.000 1.024 314 N CA 0.944 54.058 53.050 0.107 0.000 0.893 314 N CB -0.556 38.002 38.487 0.118 0.000 0.980 314 N HN 0.466 nan 8.380 nan 0.000 0.439 315 A N 1.603 124.438 122.820 0.025 0.000 1.837 315 A HA -0.176 4.144 4.320 0.000 0.000 0.216 315 A C 1.057 178.627 177.584 -0.023 0.000 1.210 315 A CA 1.162 53.202 52.037 0.005 0.000 0.632 315 A CB -0.952 18.053 19.000 0.008 0.000 0.843 315 A HN 0.409 nan 8.150 nan 0.000 0.448 323 N N 1.027 119.756 118.700 0.048 0.000 2.278 323 N HA 0.213 4.954 4.740 0.000 0.000 0.181 323 N C 0.192 175.732 175.510 0.050 0.000 1.023 323 N CA 1.159 54.239 53.050 0.049 0.000 0.862 323 N CB 0.358 38.874 38.487 0.049 0.000 1.003 323 N HN 0.577 nan 8.380 nan 0.000 0.431 324 A N -0.370 122.482 122.820 0.053 0.000 2.365 324 A HA 0.643 4.963 4.320 0.000 0.000 0.318 324 A C -0.226 177.397 177.584 0.065 0.000 1.091 324 A CA -0.644 51.428 52.037 0.057 0.000 0.763 324 A CB 0.841 19.875 19.000 0.058 0.000 1.248 324 A HN 0.427 nan 8.150 nan 0.000 0.442 325 C N 0.336 119.677 119.300 0.068 0.000 3.044 325 C HA 0.920 5.380 4.460 0.000 0.000 0.315 325 C C -0.425 174.613 174.990 0.081 0.000 1.320 325 C CA -0.943 58.120 59.018 0.076 0.000 1.582 325 C CB 0.156 27.936 27.740 0.068 0.000 2.039 325 C HN 0.746 nan 8.230 nan 0.000 0.466 326 I N 1.643 122.266 120.570 0.088 0.000 2.646 326 I HA 0.510 4.680 4.170 0.000 0.000 0.299 326 I C -0.673 175.476 176.117 0.054 0.000 1.036 326 I CA -0.215 61.125 61.300 0.066 0.000 1.074 326 I CB 1.740 39.774 38.000 0.056 0.000 1.258 326 I HN 0.748 nan 8.210 nan 0.000 0.430 327 N N 5.858 124.589 118.700 0.051 0.000 2.594 327 N HA 0.462 5.202 4.740 0.000 0.000 0.280 327 N C -1.610 173.949 175.510 0.082 0.000 1.156 327 N CA -0.261 52.837 53.050 0.079 0.000 0.831 327 N CB 1.270 39.823 38.487 0.109 0.000 1.379 327 N HN 0.499 nan 8.380 nan 0.000 0.536 328 I N 1.051 121.605 120.570 -0.026 0.000 2.412 328 I HA 0.352 4.523 4.170 0.000 0.000 0.296 328 I C 0.166 176.255 176.117 -0.047 0.000 0.987 328 I CA -0.571 60.669 61.300 -0.099 0.000 1.180 328 I CB 1.879 39.745 38.000 -0.223 0.000 1.340 328 I HN 0.267 nan 8.210 nan 0.000 0.455 329 S N 6.481 122.134 115.700 -0.079 0.000 2.733 329 S HA 0.583 5.053 4.470 0.000 0.000 0.307 329 S C -0.405 174.123 174.600 -0.122 0.000 1.127 329 S CA -0.455 57.706 58.200 -0.064 0.000 1.097 329 S CB 0.582 63.782 63.200 0.000 0.000 1.003 329 S HN 0.319 nan 8.310 nan 0.000 0.477 330 I N 2.579 123.067 120.570 -0.136 0.000 2.460 330 I HA 0.535 4.705 4.170 0.000 0.000 0.298 330 I C -0.108 175.873 176.117 -0.226 0.000 0.989 330 I CA -0.445 60.746 61.300 -0.181 0.000 1.173 330 I CB 1.963 39.853 38.000 -0.184 0.000 1.338 330 I HN 0.431 nan 8.210 nan 0.000 0.456 331 S N 4.585 120.176 115.700 -0.182 0.000 2.548 331 S HA 0.309 4.779 4.470 0.000 0.000 0.276 331 S C -0.850 173.676 174.600 -0.125 0.000 1.129 331 S CA -0.767 57.328 58.200 -0.176 0.000 0.931 331 S CB 1.979 65.142 63.200 -0.060 0.000 1.068 331 S HN 0.621 nan 8.310 nan 0.000 0.480 332 Q N 2.842 122.544 119.800 -0.163 0.000 2.431 332 Q HA 0.399 4.739 4.340 0.000 0.000 0.249 332 Q C 0.317 176.322 176.000 0.008 0.000 1.025 332 Q CA -0.448 55.358 55.803 0.005 0.000 0.835 332 Q CB 0.651 29.492 28.738 0.173 0.000 1.207 332 Q HN 0.850 nan 8.270 nan 0.000 0.490 333 S N 1.961 117.669 115.700 0.013 0.000 2.614 333 S HA -0.062 4.408 4.470 0.000 0.000 0.251 333 S C 1.121 175.726 174.600 0.008 0.000 1.388 333 S CA 0.300 58.508 58.200 0.012 0.000 0.973 333 S CB 0.735 63.955 63.200 0.033 0.000 0.926 333 S HN 0.762 nan 8.310 nan 0.000 0.580 334 S N -0.838 114.868 115.700 0.009 0.000 2.562 334 S HA 0.059 4.529 4.470 0.000 0.000 0.221 334 S C 0.509 175.114 174.600 0.008 0.000 0.975 334 S CA 0.304 58.511 58.200 0.013 0.000 0.918 334 S CB -0.348 62.858 63.200 0.011 0.000 0.772 334 S HN 0.699 nan 8.310 nan 0.000 0.531 335 D N 1.249 121.643 120.400 -0.011 0.000 2.325 335 D HA 0.294 4.934 4.640 0.000 0.000 0.225 335 D C 1.389 177.661 176.300 -0.048 0.000 1.096 335 D CA 0.675 54.659 54.000 -0.027 0.000 0.844 335 D CB 0.262 41.041 40.800 -0.035 0.000 0.925 335 D HN 0.590 nan 8.370 nan 0.000 0.513 336 G N 1.017 109.804 108.800 -0.022 0.000 2.175 336 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 336 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 336 G C 0.292 175.165 174.900 -0.045 0.000 0.982 336 G CA -0.491 44.609 45.100 -0.001 0.000 0.641 336 G HN 0.265 nan 8.290 nan 0.000 0.527 337 N N 0.617 119.219 118.700 -0.164 0.000 2.442 337 N HA 0.367 5.107 4.740 0.000 0.000 0.265 337 N C 0.017 175.452 175.510 -0.126 0.000 1.138 337 N CA 0.242 53.086 53.050 -0.342 0.000 0.956 337 N CB 0.963 38.842 38.487 -1.013 0.000 1.067 337 N HN 0.299 nan 8.380 nan 0.000 0.474 338 I N 3.209 123.772 120.570 -0.011 0.000 2.312 338 I HA 0.149 4.320 4.170 0.000 0.000 0.290 338 I C -0.742 175.494 176.117 0.199 0.000 1.008 338 I CA -0.607 60.772 61.300 0.131 0.000 1.226 338 I CB 0.525 38.650 38.000 0.209 0.000 1.371 338 I HN 0.359 nan 8.210 nan 0.000 0.468 339 Y N 6.297 126.599 120.300 0.003 0.000 2.393 339 Y HA 0.544 5.094 4.550 0.000 0.000 0.341 339 Y C -0.600 175.183 175.900 -0.195 0.000 0.988 339 Y CA -0.790 57.278 58.100 -0.053 0.000 1.078 339 Y CB 1.751 40.232 38.460 0.035 0.000 1.203 339 Y HN 0.160 nan 8.280 nan 0.000 0.453 340 V N 4.829 124.255 119.914 -0.812 0.000 2.409 340 V HA 0.413 4.533 4.120 0.000 0.000 0.291 340 V C -0.717 174.859 176.094 -0.865 0.000 1.020 340 V CA -0.705 61.133 62.300 -0.769 0.000 0.848 340 V CB 1.736 32.991 31.823 -0.946 0.000 0.990 340 V HN 0.852 nan 8.190 nan 0.000 0.430 341 T N 2.621 116.869 114.554 -0.509 0.000 2.788 341 T HA 0.369 4.719 4.350 0.000 0.000 0.296 341 T C -0.093 174.315 174.700 -0.487 0.000 1.009 341 T CA -0.378 61.439 62.100 -0.471 0.000 0.949 341 T CB 1.298 69.989 68.868 -0.296 0.000 0.946 341 T HN 0.523 nan 8.240 nan 0.000 0.453 342 S N 2.687 118.119 115.700 -0.448 0.000 2.442 342 S HA 0.465 4.935 4.470 0.000 0.000 0.297 342 S C -0.863 173.475 174.600 -0.438 0.000 1.131 342 S CA -0.734 57.260 58.200 -0.344 0.000 1.092 342 S CB 0.131 63.289 63.200 -0.069 0.000 0.998 342 S HN 0.731 nan 8.310 nan 0.000 0.478 343 H N 1.598 120.647 119.070 -0.035 0.000 2.469 343 H HA 0.494 5.050 4.556 0.000 0.000 0.342 343 H C -0.343 174.989 175.328 0.006 0.000 1.115 343 H CA -0.616 55.426 56.048 -0.009 0.000 1.204 343 H CB 1.732 31.483 29.762 -0.018 0.000 1.492 343 H HN 0.358 nan 8.280 nan 0.000 0.499 344 T N 2.367 117.011 114.554 0.149 0.000 2.809 344 T HA 0.427 4.777 4.350 0.000 0.000 0.284 344 T C 0.440 175.195 174.700 0.092 0.000 0.992 344 T CA -0.863 61.300 62.100 0.105 0.000 0.957 344 T CB 0.999 69.923 68.868 0.093 0.000 0.942 344 T HN 0.815 nan 8.240 nan 0.000 0.439 345 G N 1.751 110.596 108.800 0.075 0.000 2.377 345 G HA2 0.604 4.564 3.960 0.000 0.000 0.299 345 G HA3 0.604 4.564 3.960 0.000 0.000 0.299 345 G C -1.007 173.924 174.900 0.052 0.000 1.150 345 G CA -0.377 44.756 45.100 0.056 0.000 0.847 345 G HN 0.667 nan 8.290 nan 0.000 0.501 346 V N 2.872 122.811 119.914 0.042 0.000 2.777 346 V HA 0.304 4.424 4.120 0.000 0.000 0.306 346 V C -0.007 176.106 176.094 0.031 0.000 1.112 346 V CA -0.733 61.592 62.300 0.041 0.000 0.917 346 V CB 1.819 33.668 31.823 0.044 0.000 1.018 346 V HN 0.698 nan 8.190 nan 0.000 0.426 347 L N 5.068 126.313 121.223 0.036 0.000 2.416 347 L HA 0.515 4.855 4.340 0.000 0.000 0.272 347 L C -0.234 176.655 176.870 0.031 0.000 1.161 347 L CA 0.242 55.102 54.840 0.032 0.000 0.845 347 L CB 0.774 42.858 42.059 0.042 0.000 1.119 347 L HN 0.534 nan 8.230 nan 0.000 0.464 348 I N 2.575 123.162 120.570 0.029 0.000 2.828 348 I HA 0.375 4.545 4.170 0.000 0.000 0.302 348 I C -0.602 175.549 176.117 0.057 0.000 1.101 348 I CA -0.836 60.489 61.300 0.041 0.000 1.031 348 I CB 2.291 40.318 38.000 0.045 0.000 1.231 348 I HN 0.505 nan 8.210 nan 0.000 0.427 349 M N 4.611 124.231 119.600 0.033 0.000 2.188 349 M HA 0.374 4.854 4.480 0.000 0.000 0.357 349 M C 0.275 176.607 176.300 0.054 0.000 1.204 349 M CA -0.359 54.939 55.300 -0.003 0.000 1.095 349 M CB 1.078 33.639 32.600 -0.065 0.000 1.604 349 M HN 0.652 nan 8.290 nan 0.000 0.464 350 A N 5.855 128.691 122.820 0.027 0.000 2.492 350 A HA 0.384 4.704 4.320 0.000 0.000 0.236 350 A C -2.126 175.398 177.584 -0.100 0.000 1.078 350 A CA -0.647 51.325 52.037 -0.107 0.000 0.773 350 A CB -1.027 17.765 19.000 -0.347 0.000 1.023 350 A HN 0.520 nan 8.150 nan 0.000 0.504 351 P HA 0.037 nan 4.420 nan 0.000 0.271 351 P C 0.712 177.964 177.300 -0.079 0.000 1.238 351 P CA -0.148 62.905 63.100 -0.078 0.000 0.794 351 P CB 0.346 31.993 31.700 -0.088 0.000 0.959 352 E N 0.625 120.792 120.200 -0.056 0.000 2.070 352 E HA -0.248 4.102 4.350 0.000 0.000 0.197 352 E C 1.268 177.836 176.600 -0.054 0.000 1.004 352 E CA 1.664 58.036 56.400 -0.047 0.000 0.805 352 E CB -0.334 29.345 29.700 -0.034 0.000 0.744 352 E HN 0.618 nan 8.360 nan 0.000 0.451 353 D N 0.235 120.597 120.400 -0.063 0.000 2.378 353 D HA -0.156 4.484 4.640 0.000 0.000 0.222 353 D C 0.281 176.535 176.300 -0.077 0.000 0.980 353 D CA 0.646 54.608 54.000 -0.064 0.000 0.907 353 D CB -0.145 40.615 40.800 -0.066 0.000 0.899 353 D HN 0.087 nan 8.370 nan 0.000 0.527 354 R N 0.666 121.108 120.500 -0.097 0.000 2.629 354 R HA 0.363 4.703 4.340 0.000 0.000 0.277 354 R C -2.669 173.570 176.300 -0.101 0.000 1.637 354 R CA -1.483 54.550 56.100 -0.113 0.000 1.663 354 R CB 1.263 31.456 30.300 -0.178 0.000 1.228 354 R HN 0.067 nan 8.270 nan 0.000 0.632 355 P HA 0.084 nan 4.420 nan 0.000 0.270 355 P C 0.076 177.346 177.300 -0.049 0.000 1.223 355 P CA -0.067 63.004 63.100 -0.048 0.000 0.785 355 P CB 0.532 32.223 31.700 -0.014 0.000 0.923 356 N N -1.684 116.983 118.700 -0.055 0.000 2.967 356 N HA -0.161 4.579 4.740 0.000 0.000 0.218 356 N C -0.514 174.905 175.510 -0.152 0.000 0.870 356 N CA 1.163 54.186 53.050 -0.045 0.000 1.030 356 N CB -1.115 37.405 38.487 0.056 0.000 1.027 356 N HN 0.614 nan 8.380 nan 0.000 0.603 357 E N 0.419 120.526 120.200 -0.156 0.000 2.249 357 E HA 0.415 4.766 4.350 0.000 0.000 0.280 357 E C 0.234 176.760 176.600 -0.124 0.000 1.016 357 E CA -0.149 56.180 56.400 -0.118 0.000 0.830 357 E CB 1.634 31.264 29.700 -0.118 0.000 1.081 357 E HN 0.217 nan 8.360 nan 0.000 0.395 358 M N 1.808 121.379 119.600 -0.049 0.000 2.664 358 M HA 0.666 5.146 4.480 0.000 0.000 0.314 358 M C -0.614 175.773 176.300 0.144 0.000 1.200 358 M CA -0.239 55.061 55.300 -0.001 0.000 0.916 358 M CB 1.950 34.510 32.600 -0.066 0.000 1.717 358 M HN 0.607 nan 8.290 nan 0.000 0.470 359 G N 2.350 111.229 108.800 0.132 0.000 2.606 359 G HA2 0.514 4.474 3.960 0.000 0.000 0.300 359 G HA3 0.514 4.474 3.960 0.000 0.000 0.300 359 G C -2.210 172.658 174.900 -0.053 0.000 1.360 359 G CA -0.893 44.234 45.100 0.045 0.000 0.783 359 G HN 0.810 nan 8.290 nan 0.000 0.484 360 M N 1.278 120.796 119.600 -0.137 0.000 2.125 360 M HA 0.651 5.131 4.480 0.000 0.000 0.321 360 M C -1.132 175.109 176.300 -0.098 0.000 0.983 360 M CA -0.901 54.356 55.300 -0.072 0.000 0.934 360 M CB 1.478 34.069 32.600 -0.015 0.000 1.542 360 M HN 0.522 nan 8.290 nan 0.000 0.424 361 L N 5.371 126.565 121.223 -0.048 0.000 2.410 361 L HA 0.391 4.731 4.340 0.000 0.000 0.273 361 L C -0.765 176.113 176.870 0.013 0.000 1.152 361 L CA 1.029 55.858 54.840 -0.018 0.000 0.855 361 L CB 1.113 43.180 42.059 0.013 0.000 1.129 361 L HN 0.753 nan 8.230 nan 0.000 0.463 362 T N 4.581 119.151 114.554 0.026 0.000 2.770 362 T HA 0.442 4.792 4.350 0.000 0.000 0.283 362 T C -0.473 174.276 174.700 0.082 0.000 0.988 362 T CA -0.622 61.508 62.100 0.051 0.000 0.957 362 T CB 0.517 69.403 68.868 0.029 0.000 0.930 362 T HN 0.522 nan 8.240 nan 0.000 0.443 363 N N 2.857 121.619 118.700 0.104 0.000 2.419 363 N HA 0.316 5.056 4.740 0.000 0.000 0.277 363 N C -0.358 175.239 175.510 0.145 0.000 1.006 363 N CA -0.523 52.597 53.050 0.116 0.000 0.923 363 N CB 1.627 40.179 38.487 0.109 0.000 1.140 363 N HN 0.443 nan 8.380 nan 0.000 0.488 364 R N 0.962 121.535 120.500 0.122 0.000 2.338 364 R HA 0.386 4.727 4.340 0.000 0.000 0.317 364 R C -0.865 175.411 176.300 -0.040 0.000 0.968 364 R CA -0.321 55.807 56.100 0.048 0.000 0.849 364 R CB 0.776 31.135 30.300 0.097 0.000 1.128 364 R HN 0.383 nan 8.270 nan 0.000 0.448 365 T N 2.411 116.880 114.554 -0.142 0.000 2.788 365 T HA 0.293 4.643 4.350 0.000 0.000 0.296 365 T C -0.779 173.753 174.700 -0.279 0.000 1.009 365 T CA -0.375 61.585 62.100 -0.233 0.000 0.949 365 T CB 1.325 69.996 68.868 -0.328 0.000 0.946 365 T HN 0.394 nan 8.240 nan 0.000 0.453 366 S N 3.565 119.099 115.700 -0.277 0.000 2.478 366 S HA 0.770 5.240 4.470 0.000 0.000 0.312 366 S C -1.085 173.349 174.600 -0.276 0.000 1.094 366 S CA -0.862 57.117 58.200 -0.368 0.000 1.081 366 S CB 0.548 63.628 63.200 -0.201 0.000 1.007 366 S HN 0.762 nan 8.310 nan 0.000 0.475 367 Y N -0.473 119.442 120.300 -0.642 0.000 2.565 367 Y HA 0.557 5.107 4.550 0.000 0.000 0.330 367 Y C -0.860 174.860 175.900 -0.300 0.000 1.150 367 Y CA -1.168 56.724 58.100 -0.347 0.000 1.055 367 Y CB 0.640 38.962 38.460 -0.229 0.000 1.337 367 Y HN 0.545 nan 8.280 nan 0.000 0.457 368 E N 1.537 121.865 120.200 0.214 0.000 2.373 368 E HA 0.522 4.872 4.350 0.000 0.000 0.263 368 E C -1.330 175.432 176.600 0.270 0.000 1.073 368 E CA -0.776 55.818 56.400 0.323 0.000 0.894 368 E CB 1.354 31.331 29.700 0.461 0.000 1.008 368 E HN 0.614 nan 8.360 nan 0.000 0.420 369 V N 5.895 125.927 119.914 0.198 0.000 2.293 369 V HA 0.270 4.390 4.120 0.000 0.000 0.275 369 V C -2.196 173.978 176.094 0.133 0.000 1.021 369 V CA -1.704 60.713 62.300 0.196 0.000 0.815 369 V CB 0.713 32.643 31.823 0.178 0.000 1.025 369 V HN 0.696 nan 8.190 nan 0.000 0.448 370 P HA 0.141 nan 4.420 nan 0.000 0.272 370 P C -0.151 177.173 177.300 0.040 0.000 1.230 370 P CA -0.331 62.812 63.100 0.072 0.000 0.788 370 P CB 0.502 32.247 31.700 0.075 0.000 0.949 371 Q N 0.575 120.379 119.800 0.007 0.000 2.300 371 Q HA 0.264 4.604 4.340 0.000 0.000 0.280 371 Q C 1.153 177.147 176.000 -0.009 0.000 1.033 371 Q CA 1.446 57.238 55.803 -0.018 0.000 0.903 371 Q CB 0.028 28.740 28.738 -0.044 0.000 1.195 371 Q HN 0.879 nan 8.270 nan 0.000 0.386 372 G N 1.407 110.198 108.800 -0.015 0.000 2.307 372 G HA2 -0.252 3.708 3.960 0.000 0.000 0.210 372 G HA3 -0.252 3.708 3.960 0.000 0.000 0.210 372 G C -0.006 174.897 174.900 0.005 0.000 1.005 372 G CA -0.134 44.962 45.100 -0.007 0.000 0.634 372 G HN 0.514 nan 8.290 nan 0.000 0.496 373 V N 3.208 123.133 119.914 0.017 0.000 2.403 373 V HA 0.328 4.448 4.120 0.000 0.000 0.265 373 V C 0.834 176.937 176.094 0.014 0.000 1.034 373 V CA 0.249 62.564 62.300 0.024 0.000 1.036 373 V CB 0.541 32.390 31.823 0.044 0.000 1.032 373 V HN 0.389 nan 8.190 nan 0.000 0.478 374 K N 2.706 123.110 120.400 0.007 0.000 2.090 374 K HA 0.319 4.639 4.320 0.000 0.000 0.250 374 K C 0.220 176.821 176.600 0.002 0.000 1.004 374 K CA -0.683 55.605 56.287 0.001 0.000 0.919 374 K CB 1.030 33.526 32.500 -0.007 0.000 1.045 374 K HN 0.630 nan 8.250 nan 0.000 0.471 375 C N 3.765 123.071 119.300 0.010 0.000 3.329 375 C HA 0.208 4.668 4.460 0.000 0.000 0.537 375 C C -0.316 174.713 174.990 0.065 0.000 1.034 375 C CA -0.174 58.863 59.018 0.033 0.000 1.086 375 C CB -2.395 25.395 27.740 0.083 0.000 1.392 375 C HN 0.386 nan 8.230 nan 0.000 0.612 376 I N 4.997 125.580 120.570 0.022 0.000 2.468 376 I HA 0.222 4.392 4.170 0.000 0.000 0.285 376 I C 1.111 177.232 176.117 0.007 0.000 1.039 376 I CA -0.605 60.717 61.300 0.037 0.000 1.074 376 I CB 1.419 39.433 38.000 0.024 0.000 1.228 376 I HN 0.306 nan 8.210 nan 0.000 0.436 377 I N 4.062 124.635 120.570 0.004 0.000 2.094 377 I HA -0.361 3.809 4.170 0.000 0.000 0.236 377 I C 2.079 178.227 176.117 0.052 0.000 1.016 377 I CA 2.086 63.384 61.300 -0.002 0.000 1.294 377 I CB -0.337 37.661 38.000 -0.003 0.000 1.006 377 I HN 0.716 nan 8.210 nan 0.000 0.397 378 D N 0.630 121.052 120.400 0.037 0.000 2.178 378 D HA -0.264 4.376 4.640 0.000 0.000 0.201 378 D C 1.860 178.185 176.300 0.042 0.000 0.980 378 D CA 1.331 55.353 54.000 0.036 0.000 0.842 378 D CB -0.731 40.081 40.800 0.021 0.000 0.948 378 D HN 0.574 nan 8.370 nan 0.000 0.472 379 E N 0.002 120.223 120.200 0.035 0.000 2.150 379 E HA -0.094 4.256 4.350 0.000 0.000 0.193 379 E C 2.073 178.702 176.600 0.047 0.000 0.985 379 E CA 0.456 56.876 56.400 0.033 0.000 0.814 379 E CB -0.003 29.709 29.700 0.021 0.000 0.752 379 E HN 0.252 nan 8.360 nan 0.000 0.466 380 M N -0.287 119.345 119.600 0.054 0.000 2.334 380 M HA -0.075 4.405 4.480 0.000 0.000 0.266 380 M C 2.177 178.611 176.300 0.224 0.000 1.082 380 M CA 0.471 55.820 55.300 0.082 0.000 1.141 380 M CB 0.309 32.857 32.600 -0.088 0.000 1.380 380 M HN 0.005 nan 8.290 nan 0.000 0.440 381 V N 0.082 120.122 119.914 0.210 0.000 2.392 381 V HA -0.246 3.874 4.120 0.000 0.000 0.249 381 V C 2.482 178.616 176.094 0.067 0.000 1.059 381 V CA 2.243 64.612 62.300 0.114 0.000 1.051 381 V CB -0.890 30.950 31.823 0.029 0.000 0.658 381 V HN 0.621 nan 8.190 nan 0.000 0.455 382 S N -0.119 115.619 115.700 0.063 0.000 2.478 382 S HA 0.177 4.647 4.470 0.000 0.000 0.222 382 S C 1.811 176.446 174.600 0.059 0.000 1.008 382 S CA 0.819 59.048 58.200 0.049 0.000 0.928 382 S CB 0.226 63.448 63.200 0.037 0.000 0.781 382 S HN 0.508 nan 8.310 nan 0.000 0.518 383 A N 0.958 123.823 122.820 0.074 0.000 1.997 383 A HA 0.520 4.840 4.320 0.000 0.000 0.212 383 A C 0.792 178.433 177.584 0.095 0.000 1.178 383 A CA -0.011 52.072 52.037 0.077 0.000 0.698 383 A CB -0.200 18.842 19.000 0.070 0.000 0.842 383 A HN 0.518 nan 8.150 nan 0.000 0.458 384 L N 0.724 122.011 121.223 0.106 0.000 2.289 384 L HA 0.339 4.679 4.340 0.000 0.000 0.285 384 L C -0.360 176.545 176.870 0.057 0.000 1.049 384 L CA -0.209 54.688 54.840 0.095 0.000 0.804 384 L CB 1.357 43.457 42.059 0.069 0.000 1.195 384 L HN 0.305 nan 8.230 nan 0.000 0.428 385 Q N 3.923 123.760 119.800 0.061 0.000 2.907 385 Q HA 0.332 4.672 4.340 0.000 0.000 0.262 385 Q C -2.382 173.613 176.000 -0.009 0.000 0.997 385 Q CA -1.810 54.017 55.803 0.041 0.000 0.797 385 Q CB 1.247 30.029 28.738 0.074 0.000 1.228 385 Q HN 0.371 nan 8.270 nan 0.000 0.466 386 P HA 0.089 nan 4.420 nan 0.000 0.272 386 P C -0.729 176.251 177.300 -0.532 0.000 1.230 386 P CA -0.275 62.596 63.100 -0.380 0.000 0.788 386 P CB 0.648 31.932 31.700 -0.694 0.000 0.949 387 R N 0.344 120.469 120.500 -0.625 0.000 2.750 387 R HA 0.644 4.984 4.340 0.000 0.000 0.281 387 R C -1.234 174.636 176.300 -0.717 0.000 0.972 387 R CA -0.882 54.873 56.100 -0.575 0.000 0.912 387 R CB 1.011 31.183 30.300 -0.214 0.000 1.187 387 R HN 0.309 nan 8.270 nan 0.000 0.464 388 Y N 0.499 120.793 120.300 -0.011 0.000 2.468 388 Y HA 0.831 5.381 4.550 0.000 0.000 0.342 388 Y C 0.118 176.007 175.900 -0.018 0.000 1.021 388 Y CA -0.810 57.278 58.100 -0.021 0.000 1.079 388 Y CB 2.436 40.907 38.460 0.018 0.000 1.226 388 Y HN 0.960 nan 8.280 nan 0.000 0.460 389 A N 1.063 123.951 122.820 0.114 0.000 2.602 389 A HA 0.990 5.310 4.320 0.000 0.000 0.290 389 A C -1.687 175.941 177.584 0.072 0.000 1.114 389 A CA -0.376 51.695 52.037 0.057 0.000 0.683 389 A CB 1.380 20.383 19.000 0.005 0.000 1.281 389 A HN 1.226 nan 8.150 nan 0.000 0.416 390 A N -0.036 122.816 122.820 0.053 0.000 2.574 390 A HA 0.880 5.200 4.320 0.000 0.000 0.297 390 A C -0.595 177.020 177.584 0.052 0.000 1.062 390 A CA 0.199 52.272 52.037 0.060 0.000 0.686 390 A CB 1.293 20.328 19.000 0.059 0.000 1.285 390 A HN 2.386 nan 8.150 nan 0.000 0.403 391 S N 0.994 116.731 115.700 0.062 0.000 2.619 391 S HA 0.608 5.078 4.470 0.000 0.000 0.280 391 S C -0.969 173.648 174.600 0.028 0.000 1.150 391 S CA -0.616 57.621 58.200 0.062 0.000 0.978 391 S CB 1.152 64.453 63.200 0.167 0.000 1.041 391 S HN 0.671 nan 8.310 nan 0.000 0.485 392 E N 1.949 122.135 120.200 -0.023 0.000 2.338 392 E HA 0.470 4.820 4.350 0.000 0.000 0.272 392 E C -0.489 175.962 176.600 -0.247 0.000 1.029 392 E CA -0.076 56.226 56.400 -0.163 0.000 0.872 392 E CB 0.965 30.586 29.700 -0.132 0.000 1.015 392 E HN 0.659 nan 8.360 nan 0.000 0.417 393 T N 2.427 116.734 114.554 -0.413 0.000 2.861 393 T HA 0.461 4.811 4.350 0.000 0.000 0.287 393 T C -1.153 173.230 174.700 -0.527 0.000 1.003 393 T CA -0.689 61.264 62.100 -0.246 0.000 0.977 393 T CB 0.491 69.385 68.868 0.042 0.000 0.996 393 T HN 0.260 nan 8.240 nan 0.000 0.448 394 Y N 0.290 120.671 120.300 0.135 0.000 2.753 394 Y HA 0.734 5.284 4.550 0.000 0.000 0.324 394 Y C 0.189 176.156 175.900 0.112 0.000 1.147 394 Y CA -1.492 56.663 58.100 0.092 0.000 1.173 394 Y CB 0.864 39.354 38.460 0.050 0.000 1.361 394 Y HN 0.409 nan 8.280 nan 0.000 0.545 395 L N 0.000 121.375 121.223 0.254 0.000 2.949 395 L HA 0.000 4.340 4.340 0.000 0.000 0.249 395 L CA 0.000 54.936 54.840 0.159 0.000 0.813 395 L CB 0.000 42.125 42.059 0.111 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502