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 1igt_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGG LVQPGGSLKL ScATSGFTFS DYYMYWVRQT PEKRLEWVAY DATA SEQUENCE INGGGSTYYP DTVKGRFTIS RDNAKNTLYL QLKSEDTAMY YcARHGGXXM DATA SEQUENCE DYWGQGTTVT VSSAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPRGP TIXXKPCPPC KCPAPNLLGG DATA SEQUENCE PSVFIFPPKI KDVLMISLSP IVTcVVVDVS EDDPDVQISW FVXXNNXXVE DATA SEQUENCE VHTAQTQTHR EDYNXXSTLR VVSALPIQHQ DWMSGKEFKc KVNNKDLPAP DATA SEQUENCE IERTIXSKPK GXSVRAPQVY VLPPPXEEEX MTKKQVTLTc MVTDFMPEDI DATA SEQUENCE YVXXEWTNXN GXXKTELNYK NTEPVLDSXD XXGSYFMYSK LRVEKKNWVE DATA SEQUENCE RNSYScSVVH EGLHNHHTTK SFSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.548 176.600 -0.087 0.000 1.382 1 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 2 V N 4.505 124.346 119.914 -0.122 0.000 2.475 2 V HA -0.195 nan 4.120 nan 0.000 0.292 2 V C -1.160 174.822 176.094 -0.187 0.000 1.003 2 V CA 0.698 62.920 62.300 -0.130 0.000 1.120 2 V CB -0.258 31.357 31.823 -0.346 0.000 0.937 2 V HN 0.022 8.137 8.190 -0.125 0.000 0.476 3 K N 8.538 128.898 120.400 -0.067 0.000 2.543 3 K HA 0.336 nan 4.320 nan 0.000 0.255 3 K C -2.190 174.422 176.600 0.020 0.000 0.934 3 K CA -1.545 54.729 56.287 -0.022 0.000 0.810 3 K CB 4.004 36.486 32.500 -0.030 0.000 1.315 3 K HN 0.300 8.514 8.250 -0.060 0.000 0.433 4 L N 4.098 125.373 121.223 0.087 0.000 2.305 4 L HA 0.537 nan 4.340 nan 0.000 0.284 4 L C -1.067 175.859 176.870 0.095 0.000 1.013 4 L CA -0.775 54.121 54.840 0.093 0.000 0.819 4 L CB 1.120 43.273 42.059 0.156 0.000 1.227 4 L HN 0.674 8.975 8.230 0.119 0.000 0.417 5 Q N 1.624 121.455 119.800 0.051 0.000 2.788 5 Q HA 0.236 nan 4.340 nan 0.000 0.261 5 Q C -0.678 175.376 176.000 0.091 0.000 1.029 5 Q CA -2.385 53.459 55.803 0.068 0.000 0.848 5 Q CB -0.231 28.524 28.738 0.028 0.000 1.185 5 Q HN 0.989 9.144 8.270 0.006 0.118 0.482 6 E N 3.649 123.943 120.200 0.157 0.000 2.383 6 E HA 0.312 nan 4.350 nan 0.000 0.264 6 E C -0.913 175.790 176.600 0.172 0.000 1.050 6 E CA -0.479 56.061 56.400 0.233 0.000 0.896 6 E CB 0.571 30.532 29.700 0.434 0.000 0.982 6 E HN 0.313 8.779 8.360 0.178 0.000 0.424 7 S N 0.557 116.349 115.700 0.152 0.000 2.615 7 S HA 0.210 nan 4.470 nan 0.000 0.269 7 S C -1.299 173.329 174.600 0.046 0.000 1.161 7 S CA -0.259 57.988 58.200 0.078 0.000 0.817 7 S CB 3.346 66.577 63.200 0.051 0.000 1.131 7 S HN 0.738 9.163 8.310 0.191 0.000 0.467 8 G N -1.915 106.886 108.800 0.002 0.000 2.498 8 G HA2 -0.235 nan 3.960 nan 0.000 0.651 8 G HA3 -0.235 nan 3.960 nan 0.000 0.651 8 G C -1.775 173.089 174.900 -0.061 0.000 1.284 8 G CA -0.479 44.599 45.100 -0.036 0.000 0.950 8 G HN 0.089 8.379 8.290 -0.000 0.000 0.511 9 G N -1.247 107.499 108.800 -0.090 0.000 3.276 9 G HA2 -0.341 nan 3.960 nan 0.000 0.679 9 G HA3 -0.341 nan 3.960 nan 0.000 0.679 9 G C -1.288 173.571 174.900 -0.068 0.000 0.911 9 G CA -0.169 44.871 45.100 -0.101 0.000 0.797 9 G HN 0.366 8.600 8.290 -0.093 0.000 0.503 10 G N 1.165 109.929 108.800 -0.060 0.000 2.890 10 G HA2 0.206 nan 3.960 nan 0.000 0.199 10 G HA3 0.206 nan 3.960 nan 0.000 0.199 10 G C -1.888 172.991 174.900 -0.035 0.000 1.729 10 G CA -0.302 44.768 45.100 -0.049 0.000 0.767 10 G HN -0.218 8.033 8.290 -0.065 0.000 0.804 11 L N -0.926 120.285 121.223 -0.019 0.000 2.362 11 L HA 0.822 nan 4.340 nan 0.000 0.271 11 L C -2.032 174.852 176.870 0.024 0.000 1.002 11 L CA -1.276 53.571 54.840 0.012 0.000 0.818 11 L CB 3.167 45.246 42.059 0.033 0.000 1.298 11 L HN -0.504 7.714 8.230 -0.020 0.000 0.420 12 V N 3.764 123.702 119.914 0.040 0.000 3.048 12 V HA 0.401 nan 4.120 nan 0.000 0.303 12 V C -1.973 174.154 176.094 0.055 0.000 1.214 12 V CA -1.425 60.894 62.300 0.032 0.000 0.984 12 V CB 4.783 36.606 31.823 0.001 0.000 1.054 12 V HN 0.415 8.638 8.190 0.054 0.000 0.430 13 Q N 4.893 124.721 119.800 0.047 0.000 2.318 13 Q HA 0.532 nan 4.340 nan 0.000 0.222 13 Q C -1.749 174.272 176.000 0.035 0.000 1.003 13 Q CA -2.232 53.600 55.803 0.048 0.000 0.936 13 Q CB -1.153 27.606 28.738 0.034 0.000 1.204 13 Q HN 0.297 8.588 8.270 0.035 0.000 0.524 14 P HA -0.300 nan 4.420 nan 0.000 0.271 14 P C -0.162 177.147 177.300 0.015 0.000 1.233 14 P CA 0.937 64.052 63.100 0.026 0.000 0.795 14 P CB -0.044 31.669 31.700 0.020 0.000 0.936 15 G N 0.943 109.750 108.800 0.012 0.000 2.284 15 G HA2 -0.429 nan 3.960 nan 0.000 0.268 15 G HA3 -0.429 nan 3.960 nan 0.000 0.268 15 G C -0.146 174.755 174.900 0.002 0.000 0.980 15 G CA 0.478 45.580 45.100 0.004 0.000 0.631 15 G HN 0.363 8.571 8.290 0.014 0.091 0.548 16 G N -0.856 107.947 108.800 0.004 0.000 2.553 16 G HA2 0.017 nan 3.960 nan 0.000 0.278 16 G HA3 0.017 nan 3.960 nan 0.000 0.278 16 G C -2.481 172.413 174.900 -0.010 0.000 1.349 16 G CA -0.992 44.106 45.100 -0.004 0.000 1.037 16 G HN -0.639 7.543 8.290 0.010 0.114 0.508 17 S N -0.945 114.738 115.700 -0.028 0.000 2.632 17 S HA 0.677 nan 4.470 nan 0.000 0.289 17 S C -1.570 172.981 174.600 -0.082 0.000 1.115 17 S CA -0.989 57.182 58.200 -0.048 0.000 0.889 17 S CB 2.783 65.955 63.200 -0.047 0.000 1.116 17 S HN -0.081 8.212 8.310 -0.029 0.000 0.486 18 L N 1.208 122.352 121.223 -0.132 0.000 2.591 18 L HA 0.258 nan 4.340 nan 0.000 0.257 18 L C -2.496 174.233 176.870 -0.235 0.000 0.935 18 L CA -0.169 54.569 54.840 -0.171 0.000 0.873 18 L CB 3.878 45.828 42.059 -0.182 0.000 1.397 18 L HN -0.036 8.108 8.230 -0.143 0.000 0.414 19 K N 3.932 124.199 120.400 -0.222 0.000 2.293 19 K HA 0.448 nan 4.320 nan 0.000 0.267 19 K C -0.770 175.674 176.600 -0.259 0.000 1.010 19 K CA -1.134 54.998 56.287 -0.259 0.000 0.875 19 K CB 0.763 33.111 32.500 -0.255 0.000 1.106 19 K HN 0.060 8.198 8.250 -0.187 0.000 0.450 20 L N 8.044 129.093 121.223 -0.291 0.000 2.264 20 L HA 0.405 nan 4.340 nan 0.000 0.289 20 L C -1.136 175.809 176.870 0.124 0.000 1.044 20 L CA -0.804 53.914 54.840 -0.204 0.000 0.807 20 L CB 0.894 42.626 42.059 -0.544 0.000 1.192 20 L HN 0.815 8.837 8.230 -0.346 0.000 0.425 21 S N 4.189 120.020 115.700 0.220 0.000 2.565 21 S HA 0.644 nan 4.470 nan 0.000 0.290 21 S C -2.108 172.758 174.600 0.444 0.000 1.150 21 S CA -0.444 58.042 58.200 0.478 0.000 1.058 21 S CB 1.604 65.005 63.200 0.336 0.000 1.032 21 S HN -0.021 8.355 8.310 0.110 0.000 0.510 22 c N 4.013 122.824 118.600 0.351 0.000 2.381 22 c HA 0.527 nan 4.570 nan 0.000 0.328 22 c C -1.909 172.156 174.090 -0.042 0.000 1.190 22 c CA -2.208 54.204 56.329 0.139 0.000 1.369 22 c CB 1.645 44.109 42.510 -0.076 0.000 2.029 22 c HN 0.844 9.282 8.230 0.346 0.000 0.448 23 A N 9.061 131.855 122.820 -0.044 0.000 2.276 23 A HA 0.649 nan 4.320 nan 0.000 0.300 23 A C -1.675 175.788 177.584 -0.202 0.000 1.235 23 A CA -0.943 51.005 52.037 -0.149 0.000 0.867 23 A CB 1.165 20.111 19.000 -0.089 0.000 1.137 23 A HN 0.350 8.383 8.150 0.021 0.130 0.527 24 T N 0.423 114.748 114.554 -0.381 0.000 2.823 24 T HA 0.717 nan 4.350 nan 0.000 0.279 24 T C -1.055 173.314 174.700 -0.551 0.000 0.998 24 T CA -2.430 59.410 62.100 -0.433 0.000 0.994 24 T CB 1.174 69.731 68.868 -0.519 0.000 0.960 24 T HN 0.756 8.693 8.240 -0.505 0.000 0.448 25 S N 3.755 119.117 115.700 -0.564 0.000 2.541 25 S HA 0.325 nan 4.470 nan 0.000 0.271 25 S C -0.869 173.441 174.600 -0.482 0.000 1.133 25 S CA -0.570 57.344 58.200 -0.476 0.000 0.876 25 S CB 2.063 65.110 63.200 -0.255 0.000 1.105 25 S HN 0.115 8.148 8.310 -0.461 0.000 0.470 26 G N 1.843 110.424 108.800 -0.364 0.000 2.179 26 G HA2 -0.305 nan 3.960 nan 0.000 0.220 26 G HA3 -0.305 nan 3.960 nan 0.000 0.220 26 G C -2.063 172.841 174.900 0.007 0.000 0.990 26 G CA 0.578 45.585 45.100 -0.155 0.000 0.646 26 G HN 0.400 8.492 8.290 -0.330 0.000 0.517 27 F N -5.286 114.657 119.950 -0.011 0.000 2.713 27 F HA 0.251 nan 4.527 nan 0.000 0.311 27 F C -0.798 175.092 175.800 0.150 0.000 1.141 27 F CA -2.953 55.085 58.000 0.064 0.000 0.939 27 F CB 0.524 39.525 39.000 0.001 0.000 1.325 27 F HN -0.963 6.937 8.300 -0.668 0.000 0.453 28 T N 3.960 118.818 114.554 0.505 0.000 3.859 28 T HA 0.099 nan 4.350 nan 0.000 0.251 28 T C 0.962 175.998 174.700 0.559 0.000 1.079 28 T CA 0.591 62.901 62.100 0.350 0.000 1.151 28 T CB -2.009 66.971 68.868 0.187 0.000 1.173 28 T HN 0.579 9.128 8.240 0.515 0.000 0.885 29 F N 5.953 126.129 119.950 0.377 0.000 2.141 29 F HA -0.516 nan 4.527 nan 0.000 0.300 29 F C 0.128 176.089 175.800 0.268 0.000 1.079 29 F CA 2.936 61.194 58.000 0.430 0.000 1.264 29 F CB 0.330 39.349 39.000 0.031 0.000 1.011 29 F HN 0.152 8.636 8.300 0.363 0.034 0.487 30 S N -4.107 111.631 115.700 0.064 0.000 2.584 30 S HA -0.269 nan 4.470 nan 0.000 0.240 30 S C 0.320 174.791 174.600 -0.214 0.000 0.975 30 S CA 1.924 60.049 58.200 -0.125 0.000 0.949 30 S CB -0.736 62.455 63.200 -0.015 0.000 0.761 30 S HN -0.021 8.389 8.310 0.210 0.026 0.536 31 D N -0.475 119.801 120.400 -0.207 0.000 2.469 31 D HA 0.175 nan 4.640 nan 0.000 0.213 31 D C -1.076 174.856 176.300 -0.613 0.000 1.135 31 D CA 0.684 54.446 54.000 -0.396 0.000 0.834 31 D CB 1.531 42.083 40.800 -0.412 0.000 1.009 31 D HN -0.192 7.973 8.370 -0.033 0.186 0.507 32 Y N -1.611 118.432 120.300 -0.428 0.000 2.567 32 Y HA 0.155 nan 4.550 nan 0.000 0.333 32 Y C -1.152 174.389 175.900 -0.598 0.000 1.106 32 Y CA -1.275 56.567 58.100 -0.431 0.000 1.157 32 Y CB 2.472 40.735 38.460 -0.328 0.000 1.277 32 Y HN -0.654 7.508 8.280 -0.196 0.000 0.490 33 Y N -1.727 118.559 120.300 -0.023 0.000 2.342 33 Y HA 0.408 nan 4.550 nan 0.000 0.334 33 Y C -0.708 175.043 175.900 -0.248 0.000 1.067 33 Y CA -0.957 57.092 58.100 -0.087 0.000 1.128 33 Y CB 1.177 39.732 38.460 0.159 0.000 1.200 33 Y HN 0.550 9.022 8.280 0.320 0.000 0.464 34 M N -0.691 118.813 119.600 -0.160 0.000 2.528 34 M HA 0.630 nan 4.480 nan 0.000 0.321 34 M C -1.363 174.895 176.300 -0.070 0.000 1.153 34 M CA -2.034 53.140 55.300 -0.209 0.000 0.951 34 M CB 2.976 35.506 32.600 -0.117 0.000 1.705 34 M HN -0.007 8.197 8.290 -0.144 0.000 0.451 35 Y N -1.105 119.258 120.300 0.105 0.000 2.524 35 Y HA 0.509 nan 4.550 nan 0.000 0.344 35 Y C -1.428 174.548 175.900 0.126 0.000 1.012 35 Y CA -2.011 56.245 58.100 0.260 0.000 1.068 35 Y CB 3.175 41.806 38.460 0.284 0.000 1.249 35 Y HN 0.699 8.936 8.280 -0.072 0.000 0.468 36 W N 0.289 121.840 121.300 0.417 0.000 2.538 36 W HA 0.404 nan 4.660 nan 0.000 0.322 36 W C -1.317 175.351 176.519 0.248 0.000 1.028 36 W CA -0.927 56.593 57.345 0.292 0.000 1.228 36 W CB 2.588 32.178 29.460 0.216 0.000 1.356 36 W HN 0.839 9.317 8.180 0.662 0.100 0.452 37 V N 5.638 125.951 119.914 0.666 0.000 2.680 37 V HA 0.786 nan 4.120 nan 0.000 0.309 37 V C -1.950 174.420 176.094 0.460 0.000 1.052 37 V CA -1.974 60.628 62.300 0.503 0.000 0.908 37 V CB 3.128 35.257 31.823 0.509 0.000 1.001 37 V HN 1.209 9.878 8.190 0.797 0.000 0.431 38 R N 2.697 123.326 120.500 0.214 0.000 2.686 38 R HA 0.833 nan 4.340 nan 0.000 0.286 38 R C -2.615 173.703 176.300 0.029 0.000 0.969 38 R CA -2.252 53.776 56.100 -0.121 0.000 0.898 38 R CB 3.561 33.467 30.300 -0.657 0.000 1.183 38 R HN 1.046 9.447 8.270 0.218 0.000 0.456 39 Q N 3.810 123.631 119.800 0.036 0.000 2.327 39 Q HA 0.568 nan 4.340 nan 0.000 0.270 39 Q C -0.676 175.328 176.000 0.006 0.000 1.022 39 Q CA -1.744 54.113 55.803 0.089 0.000 0.773 39 Q CB 3.786 32.650 28.738 0.210 0.000 1.251 39 Q HN 0.519 8.763 8.270 -0.043 0.000 0.457 40 T N 4.097 118.658 114.554 0.011 0.000 2.813 40 T HA 0.340 nan 4.350 nan 0.000 0.297 40 T C -0.195 174.523 174.700 0.030 0.000 1.036 40 T CA -1.610 60.497 62.100 0.011 0.000 1.044 40 T CB -1.176 67.709 68.868 0.029 0.000 0.993 40 T HN 0.295 8.553 8.240 0.031 0.000 0.535 41 P HA -0.165 nan 4.420 nan 0.000 0.221 41 P C 0.557 177.887 177.300 0.049 0.000 1.145 41 P CA 2.612 65.741 63.100 0.048 0.000 0.795 41 P CB 0.029 31.769 31.700 0.066 0.000 0.775 42 E N -4.419 115.809 120.200 0.047 0.000 2.478 42 E HA -0.201 nan 4.350 nan 0.000 0.198 42 E C -0.021 176.602 176.600 0.039 0.000 1.046 42 E CA 0.460 56.887 56.400 0.044 0.000 0.870 42 E CB -1.105 28.620 29.700 0.041 0.000 0.818 42 E HN 0.143 8.489 8.360 0.046 0.041 0.527 43 K N -6.890 113.534 120.400 0.040 0.000 3.509 43 K HA -0.412 nan 4.320 nan 0.000 0.302 43 K C -0.904 175.718 176.600 0.037 0.000 1.355 43 K CA 0.831 57.140 56.287 0.037 0.000 0.953 43 K CB -1.122 31.395 32.500 0.028 0.000 1.321 43 K HN 0.250 8.318 8.250 0.042 0.207 0.461 44 R N -0.175 120.351 120.500 0.042 0.000 2.490 44 R HA -0.002 nan 4.340 nan 0.000 0.278 44 R C -1.237 175.102 176.300 0.063 0.000 1.069 44 R CA -0.633 55.496 56.100 0.047 0.000 1.080 44 R CB 1.276 31.604 30.300 0.047 0.000 1.030 44 R HN -0.597 7.641 8.270 0.042 0.057 0.491 45 L N 3.281 124.550 121.223 0.077 0.000 2.309 45 L HA 0.488 nan 4.340 nan 0.000 0.282 45 L C -0.339 176.611 176.870 0.134 0.000 1.036 45 L CA -0.509 54.401 54.840 0.115 0.000 0.806 45 L CB 1.672 43.807 42.059 0.127 0.000 1.220 45 L HN 0.176 8.447 8.230 0.067 0.000 0.429 46 E N 1.836 122.134 120.200 0.163 0.000 2.275 46 E HA 0.292 nan 4.350 nan 0.000 0.270 46 E C -2.048 174.704 176.600 0.254 0.000 0.882 46 E CA -1.611 54.898 56.400 0.182 0.000 0.758 46 E CB 3.990 33.770 29.700 0.133 0.000 1.195 46 E HN 0.746 9.113 8.360 0.172 0.096 0.419 47 W N 5.778 127.143 121.300 0.108 0.000 2.437 47 W HA 0.048 nan 4.660 nan 0.000 0.312 47 W C -1.123 175.526 176.519 0.216 0.000 1.242 47 W CA 0.394 57.807 57.345 0.113 0.000 1.340 47 W CB 0.395 29.840 29.460 -0.025 0.000 1.327 47 W HN 0.369 8.775 8.180 0.375 0.000 0.476 48 V N 7.504 127.225 119.914 -0.321 0.000 2.331 48 V HA -0.093 nan 4.120 nan 0.000 0.242 48 V C -0.619 175.138 176.094 -0.561 0.000 1.034 48 V CA 1.625 63.801 62.300 -0.207 0.000 1.027 48 V CB 0.152 32.101 31.823 0.210 0.000 0.667 48 V HN 0.093 8.152 8.190 -0.076 0.085 0.457 49 A N -3.474 118.970 122.820 -0.627 0.000 2.586 49 A HA 0.485 nan 4.320 nan 0.000 0.290 49 A C -3.129 174.764 177.584 0.515 0.000 1.086 49 A CA -0.266 51.633 52.037 -0.230 0.000 0.665 49 A CB 2.984 22.260 19.000 0.459 0.000 1.279 49 A HN -0.424 7.386 8.150 -0.401 0.099 0.423 50 Y N -0.885 119.806 120.300 0.652 0.000 2.524 50 Y HA 0.945 nan 4.550 nan 0.000 0.347 50 Y C -3.041 173.099 175.900 0.400 0.000 1.005 50 Y CA -1.407 57.171 58.100 0.796 0.000 1.025 50 Y CB 3.944 42.974 38.460 0.951 0.000 1.275 50 Y HN 0.222 8.842 8.280 0.567 0.000 0.460 51 I N 1.339 121.589 120.570 -0.535 0.000 3.722 51 I HA 0.476 nan 4.170 nan 0.000 0.285 51 I C -1.182 174.499 176.117 -0.727 0.000 1.140 51 I CA -2.882 58.065 61.300 -0.588 0.000 1.178 51 I CB 3.306 41.214 38.000 -0.152 0.000 1.359 51 I HN 0.123 8.167 8.210 -0.275 0.000 0.456 52 N N 0.824 119.284 118.700 -0.400 0.000 2.220 52 N HA -0.044 nan 4.740 nan 0.000 0.182 52 N C 1.593 176.914 175.510 -0.315 0.000 1.023 52 N CA 2.771 55.484 53.050 -0.562 0.000 0.856 52 N CB 0.696 38.846 38.487 -0.560 0.000 0.997 52 N HN 0.047 8.285 8.380 -0.237 0.000 0.429 53 G N -2.449 106.243 108.800 -0.181 0.000 4.331 53 G HA2 0.127 nan 3.960 nan 0.000 0.299 53 G HA3 0.127 nan 3.960 nan 0.000 0.299 53 G C -1.052 173.809 174.900 -0.065 0.000 1.158 53 G CA -0.893 44.139 45.100 -0.113 0.000 0.916 53 G HN -0.078 8.128 8.290 -0.139 0.000 0.553 54 G N 0.549 109.304 108.800 -0.075 0.000 2.593 54 G HA2 -0.417 nan 3.960 nan 0.000 0.237 54 G HA3 -0.417 nan 3.960 nan 0.000 0.237 54 G C 0.290 175.185 174.900 -0.009 0.000 1.312 54 G CA -1.030 44.051 45.100 -0.031 0.000 0.896 54 G HN -0.649 7.406 8.290 -0.124 0.161 0.574 55 G N -0.791 108.020 108.800 0.019 0.000 5.266 55 G HA2 -0.431 nan 3.960 nan 0.000 0.262 55 G HA3 -0.431 nan 3.960 nan 0.000 0.262 55 G C -0.003 174.922 174.900 0.042 0.000 1.359 55 G CA 0.932 46.052 45.100 0.034 0.000 0.955 55 G HN 0.087 8.395 8.290 0.030 0.000 0.754 56 S N 6.380 122.105 115.700 0.043 0.000 2.422 56 S HA 0.232 nan 4.470 nan 0.000 0.283 56 S C -1.464 173.143 174.600 0.011 0.000 1.163 56 S CA 0.586 58.833 58.200 0.077 0.000 1.054 56 S CB 0.217 63.506 63.200 0.149 0.000 0.967 56 S HN -0.167 8.114 8.310 0.035 0.051 0.499 57 T N 1.102 115.669 114.554 0.022 0.000 2.906 57 T HA 0.603 nan 4.350 nan 0.000 0.295 57 T C -2.022 172.670 174.700 -0.013 0.000 1.075 57 T CA -1.953 60.093 62.100 -0.091 0.000 1.005 57 T CB 2.969 71.743 68.868 -0.156 0.000 1.136 57 T HN -0.230 8.041 8.240 0.052 0.000 0.498 58 Y N 0.953 121.140 120.300 -0.188 0.000 2.504 58 Y HA 0.306 nan 4.550 nan 0.000 0.344 58 Y C -2.797 172.956 175.900 -0.245 0.000 1.023 58 Y CA -1.492 56.613 58.100 0.008 0.000 1.020 58 Y CB 4.411 43.167 38.460 0.492 0.000 1.282 58 Y HN 0.443 8.687 8.280 -0.060 0.000 0.454 59 Y N 3.094 123.728 120.300 0.556 0.000 2.433 59 Y HA 0.282 nan 4.550 nan 0.000 0.337 59 Y C -2.323 173.765 175.900 0.312 0.000 1.026 59 Y CA -3.584 54.666 58.100 0.251 0.000 1.037 59 Y CB 1.357 39.886 38.460 0.115 0.000 1.245 59 Y HN 0.294 8.672 8.280 0.164 0.000 0.443 60 P HA -0.011 nan 4.420 nan 0.000 0.266 60 P C 0.260 177.693 177.300 0.220 0.000 1.195 60 P CA 0.141 63.469 63.100 0.379 0.000 0.768 60 P CB 0.835 32.694 31.700 0.266 0.000 0.838 61 D N 2.485 123.005 120.400 0.200 0.000 2.248 61 D HA -0.484 nan 4.640 nan 0.000 0.189 61 D C 2.329 178.648 176.300 0.032 0.000 1.011 61 D CA 4.945 59.006 54.000 0.102 0.000 0.868 61 D CB -0.419 40.437 40.800 0.093 0.000 0.931 61 D HN 0.482 9.009 8.370 0.261 0.000 0.449 62 T N -3.941 110.629 114.554 0.028 0.000 2.564 62 T HA -0.318 nan 4.350 nan 0.000 0.264 62 T C 1.961 176.568 174.700 -0.154 0.000 1.100 62 T CA 2.784 64.862 62.100 -0.037 0.000 1.171 62 T CB -0.950 67.915 68.868 -0.005 0.000 0.863 62 T HN 0.135 8.414 8.240 0.070 0.002 0.430 63 V N -3.681 116.112 119.914 -0.201 0.000 3.461 63 V HA 0.165 nan 4.120 nan 0.000 0.267 63 V C -0.304 175.562 176.094 -0.380 0.000 1.186 63 V CA -0.305 61.687 62.300 -0.513 0.000 1.154 63 V CB -0.840 30.694 31.823 -0.480 0.000 0.802 63 V HN -0.406 7.737 8.190 -0.079 0.000 0.474 64 K N 2.121 122.440 120.400 -0.134 0.000 2.453 64 K HA -0.385 nan 4.320 nan 0.000 0.280 64 K C 0.808 177.331 176.600 -0.128 0.000 1.045 64 K CA 1.735 57.986 56.287 -0.061 0.000 1.059 64 K CB -0.293 32.232 32.500 0.041 0.000 0.901 64 K HN -0.597 7.433 8.250 -0.064 0.182 0.475 65 G N 5.427 114.138 108.800 -0.147 0.000 2.308 65 G HA2 -0.242 nan 3.960 nan 0.000 0.221 65 G HA3 -0.242 nan 3.960 nan 0.000 0.221 65 G C 0.012 174.820 174.900 -0.154 0.000 1.032 65 G CA 0.303 45.332 45.100 -0.118 0.000 0.623 65 G HN 0.587 8.769 8.290 -0.180 0.000 0.506 66 R N -0.644 119.703 120.500 -0.256 0.000 2.175 66 R HA 0.154 nan 4.340 nan 0.000 0.202 66 R C -0.013 176.269 176.300 -0.029 0.000 1.018 66 R CA 1.175 57.134 56.100 -0.235 0.000 1.029 66 R CB 1.261 31.282 30.300 -0.465 0.000 0.959 66 R HN -0.235 7.642 8.270 -0.334 0.192 0.480 67 F N -1.375 118.380 119.950 -0.325 0.000 2.432 67 F HA 0.379 nan 4.527 nan 0.000 0.329 67 F C -1.007 174.425 175.800 -0.614 0.000 1.076 67 F CA -2.889 54.861 58.000 -0.416 0.000 1.018 67 F CB 1.581 40.353 39.000 -0.381 0.000 1.201 67 F HN -0.286 7.774 8.300 -0.401 0.000 0.489 68 T N 3.505 117.973 114.554 -0.143 0.000 3.078 68 T HA 0.300 nan 4.350 nan 0.000 0.328 68 T C -1.480 173.329 174.700 0.183 0.000 0.987 68 T CA -0.326 61.754 62.100 -0.033 0.000 1.049 68 T CB 0.875 69.756 68.868 0.022 0.000 1.011 68 T HN 0.397 8.496 8.240 -0.070 0.099 0.463 69 I N 7.658 128.517 120.570 0.482 0.000 2.581 69 I HA 0.288 nan 4.170 nan 0.000 0.288 69 I C -2.224 174.122 176.117 0.382 0.000 1.047 69 I CA -0.753 60.856 61.300 0.514 0.000 1.374 69 I CB 1.442 39.824 38.000 0.636 0.000 1.423 69 I HN 0.386 9.088 8.210 0.821 0.000 0.549 70 S N 6.380 122.295 115.700 0.358 0.000 2.688 70 S HA 0.427 nan 4.470 nan 0.000 0.275 70 S C -2.493 172.223 174.600 0.193 0.000 1.175 70 S CA -0.983 57.371 58.200 0.256 0.000 0.818 70 S CB 2.348 65.710 63.200 0.270 0.000 1.157 70 S HN 0.534 9.015 8.310 0.448 0.097 0.482 71 R N -2.561 118.003 120.500 0.108 0.000 2.663 71 R HA 0.574 nan 4.340 nan 0.000 0.267 71 R C -1.996 174.317 176.300 0.020 0.000 1.038 71 R CA -0.574 55.554 56.100 0.046 0.000 0.886 71 R CB 3.164 33.545 30.300 0.134 0.000 1.249 71 R HN 0.069 8.407 8.270 0.112 0.000 0.463 72 D N 1.019 121.403 120.400 -0.025 0.000 2.375 72 D HA 0.250 nan 4.640 nan 0.000 0.259 72 D C -0.753 175.588 176.300 0.068 0.000 1.235 72 D CA -0.863 53.133 54.000 -0.008 0.000 0.924 72 D CB 1.683 42.436 40.800 -0.079 0.000 1.143 72 D HN 0.078 8.401 8.370 -0.078 0.000 0.529 73 N N 6.801 125.582 118.700 0.135 0.000 2.950 73 N HA -0.126 nan 4.740 nan 0.000 0.313 73 N C -1.131 174.435 175.510 0.092 0.000 1.213 73 N CA 0.741 53.908 53.050 0.195 0.000 1.184 73 N CB -1.687 36.852 38.487 0.087 0.000 1.454 73 N HN 0.409 8.842 8.380 0.089 0.000 0.532 74 A N -1.017 121.827 122.820 0.039 0.000 1.592 74 A HA 0.125 nan 4.320 nan 0.000 0.195 74 A C -0.135 177.412 177.584 -0.061 0.000 1.632 74 A CA 0.990 53.023 52.037 -0.007 0.000 1.481 74 A CB 0.819 19.816 19.000 -0.006 0.000 1.388 74 A HN 0.229 8.407 8.150 0.016 -0.019 0.540 75 K N -1.001 119.341 120.400 -0.097 0.000 2.525 75 K HA -0.020 nan 4.320 nan 0.000 0.192 75 K C 0.297 176.746 176.600 -0.252 0.000 1.029 75 K CA -0.702 55.503 56.287 -0.137 0.000 1.029 75 K CB 0.097 32.532 32.500 -0.108 0.000 0.814 75 K HN -0.154 8.341 8.250 -0.083 -0.295 0.503 76 N N -3.073 115.421 118.700 -0.344 0.000 2.746 76 N HA -0.293 nan 4.740 nan 0.000 0.250 76 N C -1.882 173.070 175.510 -0.930 0.000 1.055 76 N CA 1.047 53.656 53.050 -0.735 0.000 0.699 76 N CB -1.848 36.311 38.487 -0.546 0.000 0.919 76 N HN -0.338 7.919 8.380 -0.220 -0.010 0.548 77 T N -7.152 106.930 114.554 -0.788 0.000 2.881 77 T HA 0.667 nan 4.350 nan 0.000 0.290 77 T C -2.104 172.268 174.700 -0.547 0.000 1.000 77 T CA -1.835 59.884 62.100 -0.635 0.000 0.978 77 T CB 3.232 71.776 68.868 -0.540 0.000 0.997 77 T HN -0.780 7.096 8.240 -0.606 0.000 0.443 78 L N 4.695 125.737 121.223 -0.301 0.000 2.343 78 L HA 0.779 nan 4.340 nan 0.000 0.275 78 L C -2.410 174.557 176.870 0.161 0.000 1.056 78 L CA -1.656 53.153 54.840 -0.052 0.000 0.804 78 L CB 2.971 44.972 42.059 -0.097 0.000 1.203 78 L HN 0.716 8.670 8.230 -0.283 0.107 0.440 79 Y N 1.844 122.350 120.300 0.343 0.000 2.605 79 Y HA 0.755 nan 4.550 nan 0.000 0.343 79 Y C -1.563 174.682 175.900 0.575 0.000 1.036 79 Y CA -2.624 55.721 58.100 0.409 0.000 1.065 79 Y CB 4.061 42.639 38.460 0.196 0.000 1.288 79 Y HN 0.751 9.165 8.280 0.377 0.092 0.481 80 L N 0.553 121.979 121.223 0.338 0.000 2.439 80 L HA 0.470 nan 4.340 nan 0.000 0.270 80 L C -2.455 174.254 176.870 -0.270 0.000 0.972 80 L CA -0.835 53.909 54.840 -0.160 0.000 0.836 80 L CB 3.869 45.294 42.059 -1.057 0.000 1.255 80 L HN 0.625 8.898 8.230 0.221 0.090 0.404 81 Q N 4.900 124.581 119.800 -0.197 0.000 2.274 81 Q HA 0.940 nan 4.340 nan 0.000 0.260 81 Q C -1.600 174.265 176.000 -0.224 0.000 0.974 81 Q CA -1.526 54.167 55.803 -0.182 0.000 0.876 81 Q CB 3.206 31.906 28.738 -0.063 0.000 1.297 81 Q HN 0.707 8.787 8.270 -0.112 0.123 0.446 82 L N 1.556 122.798 121.223 0.032 0.000 2.612 82 L HA 0.454 nan 4.340 nan 0.000 0.256 82 L C -2.093 174.795 176.870 0.030 0.000 0.949 82 L CA -0.017 54.854 54.840 0.053 0.000 0.867 82 L CB 4.451 46.548 42.059 0.064 0.000 1.417 82 L HN 0.297 8.545 8.230 0.029 0.000 0.414 83 K N 1.544 121.966 120.400 0.036 0.000 2.350 83 K HA 0.379 nan 4.320 nan 0.000 0.241 83 K C -0.100 176.532 176.600 0.052 0.000 0.994 83 K CA -1.669 54.634 56.287 0.027 0.000 0.839 83 K CB 2.278 34.781 32.500 0.004 0.000 1.244 83 K HN 0.073 8.658 8.250 0.055 -0.302 0.443 84 S N 1.865 117.593 115.700 0.047 0.000 2.359 84 S HA -0.348 nan 4.470 nan 0.000 0.224 84 S C 1.559 176.203 174.600 0.073 0.000 1.035 84 S CA 3.133 61.370 58.200 0.061 0.000 1.018 84 S CB -0.170 63.059 63.200 0.048 0.000 0.876 84 S HN 0.400 8.730 8.310 0.033 0.000 0.448 85 E N 0.230 120.465 120.200 0.060 0.000 2.169 85 E HA -0.301 nan 4.350 nan 0.000 0.202 85 E C 0.791 177.450 176.600 0.098 0.000 1.016 85 E CA 2.539 58.977 56.400 0.064 0.000 0.817 85 E CB -0.476 29.250 29.700 0.043 0.000 0.736 85 E HN 0.495 8.882 8.360 0.045 0.000 0.462 86 D N -2.632 117.847 120.400 0.132 0.000 2.378 86 D HA -0.008 nan 4.640 nan 0.000 0.222 86 D C -0.027 176.419 176.300 0.244 0.000 0.980 86 D CA 0.648 54.788 54.000 0.233 0.000 0.907 86 D CB -0.142 40.833 40.800 0.291 0.000 0.899 86 D HN -0.563 7.838 8.370 0.109 0.034 0.527 87 T N 3.759 118.408 114.554 0.159 0.000 2.793 87 T HA -0.093 nan 4.350 nan 0.000 0.289 87 T C -1.505 173.254 174.700 0.098 0.000 0.956 87 T CA 2.544 64.728 62.100 0.140 0.000 1.177 87 T CB -0.707 68.227 68.868 0.111 0.000 0.897 87 T HN -0.146 7.986 8.240 0.128 0.186 0.533 88 A N 5.816 128.686 122.820 0.083 0.000 2.456 88 A HA 0.445 nan 4.320 nan 0.000 0.294 88 A C -2.585 174.907 177.584 -0.153 0.000 1.057 88 A CA -0.261 51.727 52.037 -0.081 0.000 0.623 88 A CB 2.629 21.495 19.000 -0.223 0.000 1.338 88 A HN 0.464 8.722 8.150 0.181 0.000 0.464 89 M N -0.652 118.817 119.600 -0.218 0.000 2.216 89 M HA 0.300 nan 4.480 nan 0.000 0.356 89 M C -1.930 174.123 176.300 -0.411 0.000 1.205 89 M CA -1.918 53.242 55.300 -0.234 0.000 1.122 89 M CB 1.513 33.996 32.600 -0.196 0.000 1.571 89 M HN 0.358 8.443 8.290 -0.164 0.107 0.464 90 Y N 4.800 124.989 120.300 -0.185 0.000 2.341 90 Y HA 0.563 nan 4.550 nan 0.000 0.338 90 Y C -1.069 174.894 175.900 0.106 0.000 0.965 90 Y CA -1.008 57.090 58.100 -0.003 0.000 1.108 90 Y CB 2.518 40.905 38.460 -0.122 0.000 1.180 90 Y HN 0.208 8.352 8.280 -0.041 0.110 0.458 91 Y N 0.812 121.476 120.300 0.606 0.000 2.512 91 Y HA 0.573 nan 4.550 nan 0.000 0.348 91 Y C -1.390 174.897 175.900 0.645 0.000 0.990 91 Y CA -1.985 56.482 58.100 0.611 0.000 1.033 91 Y CB 3.783 42.588 38.460 0.575 0.000 1.259 91 Y HN 0.899 9.684 8.280 0.842 0.000 0.461 92 c N -1.281 117.566 118.600 0.411 0.000 2.358 92 c HA 0.939 nan 4.570 nan 0.000 0.342 92 c C -1.484 172.604 174.090 -0.002 0.000 1.234 92 c CA -3.950 52.247 56.329 -0.220 0.000 1.969 92 c CB 0.864 42.868 42.510 -0.843 0.000 2.346 92 c HN 0.356 9.077 8.230 0.431 -0.232 0.525 93 A N 1.660 124.423 122.820 -0.095 0.000 2.469 93 A HA 0.894 nan 4.320 nan 0.000 0.299 93 A C -2.797 174.675 177.584 -0.187 0.000 1.098 93 A CA -1.628 50.271 52.037 -0.230 0.000 0.737 93 A CB 3.125 21.731 19.000 -0.657 0.000 1.312 93 A HN 1.036 9.021 8.150 -0.085 0.114 0.414 94 R N 0.088 120.456 120.500 -0.219 0.000 2.532 94 R HA 0.554 nan 4.340 nan 0.000 0.295 94 R C -1.194 175.011 176.300 -0.158 0.000 0.968 94 R CA -2.035 53.923 56.100 -0.238 0.000 0.916 94 R CB 3.068 33.143 30.300 -0.375 0.000 1.124 94 R HN 0.640 8.761 8.270 -0.248 0.000 0.463 95 H N 6.730 125.643 119.070 -0.262 0.000 2.914 95 H HA 0.134 nan 4.556 nan 0.000 0.264 95 H C -0.312 175.016 175.328 -0.000 0.000 1.433 95 H CA -1.639 54.329 56.048 -0.134 0.000 1.342 95 H CB 0.481 30.127 29.762 -0.192 0.000 1.582 95 H HN -0.092 8.122 8.280 -0.110 0.000 0.525 96 G N 5.075 113.864 108.800 -0.018 0.000 3.939 96 G HA2 0.023 nan 3.960 nan 0.000 0.268 96 G HA3 0.023 nan 3.960 nan 0.000 0.268 96 G C -1.754 173.088 174.900 -0.096 0.000 1.172 96 G CA -0.691 44.372 45.100 -0.062 0.000 1.614 96 G HN -0.371 7.977 8.290 0.031 -0.039 0.639 101 D N 2.255 122.566 120.400 -0.148 0.000 2.338 101 D HA -0.003 nan 4.640 nan 0.000 0.208 101 D C -0.425 175.658 176.300 -0.362 0.000 0.997 101 D CA 0.652 54.529 54.000 -0.205 0.000 0.880 101 D CB 1.337 42.004 40.800 -0.223 0.000 0.980 101 D HN 0.432 8.718 8.370 -0.141 0.000 0.509 102 Y N -1.322 118.952 120.300 -0.044 0.000 2.421 102 Y HA 0.241 nan 4.550 nan 0.000 0.339 102 Y C -2.016 173.902 175.900 0.030 0.000 0.996 102 Y CA -0.516 57.635 58.100 0.084 0.000 1.046 102 Y CB 3.102 41.559 38.460 -0.005 0.000 1.226 102 Y HN -0.896 7.308 8.280 -0.126 0.000 0.445 103 W N 0.490 121.907 121.300 0.195 0.000 2.820 103 W HA 0.534 nan 4.660 nan 0.000 0.350 103 W C -0.639 175.999 176.519 0.197 0.000 1.116 103 W CA -1.784 55.652 57.345 0.151 0.000 1.146 103 W CB 2.962 32.443 29.460 0.035 0.000 1.433 103 W HN 0.115 8.762 8.180 0.778 0.000 0.561 104 G N -1.272 107.828 108.800 0.500 0.000 2.543 104 G HA2 0.137 nan 3.960 nan 0.000 0.290 104 G HA3 0.137 nan 3.960 nan 0.000 0.290 104 G C -0.695 174.478 174.900 0.455 0.000 1.310 104 G CA -0.687 44.645 45.100 0.387 0.000 1.025 104 G HN -0.120 8.497 8.290 0.544 0.000 0.502 105 Q N -0.975 119.014 119.800 0.315 0.000 2.123 105 Q HA -0.115 nan 4.340 nan 0.000 0.199 105 Q C 0.605 176.765 176.000 0.266 0.000 0.966 105 Q CA 0.668 56.632 55.803 0.269 0.000 0.845 105 Q CB 0.761 29.588 28.738 0.149 0.000 0.907 105 Q HN -0.055 8.419 8.270 0.242 -0.058 0.439 106 G N -1.907 106.981 108.800 0.148 0.000 2.617 106 G HA2 -0.233 nan 3.960 nan 0.000 0.686 106 G HA3 -0.233 nan 3.960 nan 0.000 0.686 106 G C -1.797 173.034 174.900 -0.115 0.000 1.214 106 G CA -0.591 44.364 45.100 -0.241 0.000 0.796 106 G HN -0.543 8.288 8.290 0.202 -0.419 0.654 107 T N -2.895 111.595 114.554 -0.107 0.000 3.011 107 T HA 0.291 nan 4.350 nan 0.000 0.303 107 T C -0.227 174.463 174.700 -0.017 0.000 0.997 107 T CA -1.144 60.936 62.100 -0.033 0.000 1.007 107 T CB 2.562 71.439 68.868 0.016 0.000 1.017 107 T HN -0.016 8.143 8.240 -0.134 0.000 0.443 108 T N 4.773 119.308 114.554 -0.033 0.000 2.918 108 T HA 0.265 nan 4.350 nan 0.000 0.302 108 T C -1.039 173.677 174.700 0.027 0.000 1.045 108 T CA 0.662 62.757 62.100 -0.007 0.000 1.114 108 T CB 0.481 69.327 68.868 -0.036 0.000 0.965 108 T HN 0.391 8.603 8.240 -0.046 0.000 0.540 109 V N 7.626 127.587 119.914 0.079 0.000 2.655 109 V HA 0.423 nan 4.120 nan 0.000 0.301 109 V C -1.940 174.208 176.094 0.090 0.000 1.082 109 V CA -0.068 62.275 62.300 0.072 0.000 0.899 109 V CB 4.653 36.524 31.823 0.081 0.000 1.014 109 V HN 0.087 8.335 8.190 0.097 0.000 0.429 110 T N 5.258 119.847 114.554 0.057 0.000 2.840 110 T HA 0.621 nan 4.350 nan 0.000 0.287 110 T C -1.330 173.428 174.700 0.096 0.000 0.991 110 T CA -2.047 60.102 62.100 0.080 0.000 0.964 110 T CB 1.374 70.274 68.868 0.054 0.000 0.954 110 T HN -0.131 8.128 8.240 0.032 0.000 0.438 111 V N 0.044 120.024 119.914 0.109 0.000 2.370 111 V HA 0.813 nan 4.120 nan 0.000 0.279 111 V C -1.729 174.440 176.094 0.126 0.000 1.029 111 V CA -2.538 59.822 62.300 0.101 0.000 0.870 111 V CB -0.545 31.327 31.823 0.082 0.000 0.984 111 V HN 0.349 8.608 8.190 0.115 0.000 0.451 112 S N 4.859 120.643 115.700 0.140 0.000 2.537 112 S HA 0.361 nan 4.470 nan 0.000 0.270 112 S C -0.786 173.865 174.600 0.085 0.000 1.142 112 S CA -1.195 57.091 58.200 0.144 0.000 0.870 112 S CB 1.742 65.125 63.200 0.304 0.000 1.112 112 S HN 0.203 8.590 8.310 0.129 0.000 0.466 113 S N 3.842 119.556 115.700 0.023 0.000 2.582 113 S HA 0.064 nan 4.470 nan 0.000 0.249 113 S C -1.436 173.120 174.600 -0.073 0.000 1.072 113 S CA -0.101 58.091 58.200 -0.012 0.000 1.115 113 S CB 0.214 63.404 63.200 -0.016 0.000 0.790 113 S HN 0.325 8.644 8.310 0.015 0.000 0.459 114 A N 1.799 124.542 122.820 -0.128 0.000 2.356 114 A HA 0.184 nan 4.320 nan 0.000 0.323 114 A C -1.331 176.133 177.584 -0.200 0.000 1.119 114 A CA -0.651 51.203 52.037 -0.305 0.000 0.790 114 A CB 1.641 20.193 19.000 -0.747 0.000 1.273 114 A HN -0.533 7.489 8.150 -0.050 0.098 0.452 115 K N 0.652 120.950 120.400 -0.171 0.000 2.098 115 K HA 0.103 nan 4.320 nan 0.000 0.261 115 K C -0.481 176.153 176.600 0.057 0.000 0.987 115 K CA -0.897 55.375 56.287 -0.025 0.000 0.916 115 K CB 0.301 32.789 32.500 -0.020 0.000 1.039 115 K HN -0.071 8.047 8.250 -0.220 0.000 0.455 116 T N 2.578 117.248 114.554 0.194 0.000 2.888 116 T HA 0.017 nan 4.350 nan 0.000 0.301 116 T C -0.212 174.615 174.700 0.210 0.000 1.001 116 T CA 0.501 62.792 62.100 0.318 0.000 1.147 116 T CB 0.266 69.290 68.868 0.260 0.000 0.931 116 T HN 0.073 8.408 8.240 0.157 0.000 0.541 117 T N 8.428 123.125 114.554 0.239 0.000 2.848 117 T HA 0.310 nan 4.350 nan 0.000 0.285 117 T C -1.366 173.366 174.700 0.054 0.000 0.995 117 T CA -0.316 61.858 62.100 0.123 0.000 0.970 117 T CB 2.746 71.670 68.868 0.094 0.000 0.976 117 T HN -0.123 8.341 8.240 0.373 0.000 0.441 118 A N 5.825 128.658 122.820 0.021 0.000 2.425 118 A HA 0.468 nan 4.320 nan 0.000 0.249 118 A C -1.824 175.727 177.584 -0.056 0.000 1.084 118 A CA -2.984 49.025 52.037 -0.048 0.000 0.781 118 A CB -0.722 18.277 19.000 -0.000 0.000 1.019 118 A HN 0.260 8.434 8.150 0.041 0.000 0.490 119 P HA 0.233 nan 4.420 nan 0.000 0.277 119 P C -1.559 175.693 177.300 -0.079 0.000 1.271 119 P CA -0.913 62.166 63.100 -0.035 0.000 0.795 119 P CB 1.006 32.650 31.700 -0.093 0.000 1.101 120 S N -0.057 115.567 115.700 -0.126 0.000 2.532 120 S HA 0.285 nan 4.470 nan 0.000 0.299 120 S C -1.530 172.757 174.600 -0.521 0.000 1.105 120 S CA -0.635 57.391 58.200 -0.291 0.000 1.018 120 S CB 2.830 65.878 63.200 -0.252 0.000 1.021 120 S HN 0.043 8.308 8.310 -0.076 0.000 0.483 121 V N 4.278 123.868 119.914 -0.539 0.000 2.483 121 V HA 0.597 nan 4.120 nan 0.000 0.295 121 V C -1.009 174.760 176.094 -0.541 0.000 1.035 121 V CA -0.791 61.238 62.300 -0.452 0.000 0.896 121 V CB 1.153 32.844 31.823 -0.220 0.000 0.986 121 V HN 0.279 8.226 8.190 -0.406 0.000 0.447 122 Y N 4.268 124.582 120.300 0.023 0.000 2.329 122 Y HA 0.418 nan 4.550 nan 0.000 0.328 122 Y C -2.338 173.590 175.900 0.048 0.000 0.992 122 Y CA -3.795 54.326 58.100 0.034 0.000 1.151 122 Y CB 2.110 40.592 38.460 0.037 0.000 1.150 122 Y HN 1.039 9.138 8.280 -0.139 0.098 0.450 123 P HA 0.092 nan 4.420 nan 0.000 0.269 123 P C -1.312 176.087 177.300 0.165 0.000 1.252 123 P CA 0.151 63.355 63.100 0.173 0.000 0.780 123 P CB -0.005 31.791 31.700 0.161 0.000 0.829 124 L N 6.647 127.965 121.223 0.159 0.000 2.389 124 L HA 0.115 nan 4.340 nan 0.000 0.265 124 L C -0.910 176.003 176.870 0.071 0.000 1.167 124 L CA -1.407 53.501 54.840 0.113 0.000 1.045 124 L CB -2.418 39.706 42.059 0.109 0.000 1.351 124 L HN 0.305 8.560 8.230 0.187 0.087 0.419 125 A N 5.539 128.410 122.820 0.084 0.000 2.366 125 A HA 0.281 nan 4.320 nan 0.000 0.249 125 A C -2.034 175.580 177.584 0.050 0.000 1.084 125 A CA -2.030 50.054 52.037 0.078 0.000 0.794 125 A CB -0.549 18.559 19.000 0.180 0.000 1.034 125 A HN -0.264 7.948 8.150 0.103 0.000 0.491 126 P HA 0.046 nan 4.420 nan 0.000 0.275 126 P C -0.402 176.936 177.300 0.063 0.000 1.266 126 P CA -0.412 62.710 63.100 0.037 0.000 0.793 126 P CB 0.212 31.936 31.700 0.039 0.000 1.074 127 V N -5.706 114.235 119.914 0.045 0.000 2.788 127 V HA -0.099 nan 4.120 nan 0.000 0.307 127 V C 1.411 177.536 176.094 0.052 0.000 1.069 127 V CA 0.363 62.688 62.300 0.041 0.000 1.173 127 V CB -0.075 31.764 31.823 0.027 0.000 0.925 127 V HN 0.220 8.430 8.190 0.032 0.000 0.492 128 C N 3.335 122.662 119.300 0.045 0.000 2.396 128 C HA -0.179 nan 4.460 nan 0.000 0.277 128 C C 1.612 176.625 174.990 0.039 0.000 1.231 128 C CA 1.709 60.753 59.018 0.043 0.000 1.775 128 C CB -1.257 26.501 27.740 0.031 0.000 2.036 128 C HN 0.400 8.653 8.230 0.038 0.000 0.484 129 G N 0.046 108.865 108.800 0.032 0.000 2.778 129 G HA2 -0.084 nan 3.960 nan 0.000 0.287 129 G HA3 -0.084 nan 3.960 nan 0.000 0.287 129 G C -1.135 173.786 174.900 0.035 0.000 0.747 129 G CA -0.677 44.439 45.100 0.027 0.000 1.961 129 G HN 0.103 8.398 8.290 0.029 0.012 0.539 134 T N 2.118 116.697 114.554 0.042 0.000 2.898 134 T HA 0.275 nan 4.350 nan 0.000 0.301 134 T C 0.182 174.902 174.700 0.033 0.000 1.049 134 T CA 0.382 62.509 62.100 0.045 0.000 1.095 134 T CB 1.298 70.190 68.868 0.039 0.000 0.976 134 T HN 0.156 8.386 8.240 0.036 0.032 0.539 135 G N 5.148 113.969 108.800 0.035 0.000 3.249 135 G HA2 0.040 nan 3.960 nan 0.000 0.124 135 G HA3 0.040 nan 3.960 nan 0.000 0.124 135 G C -1.518 173.398 174.900 0.026 0.000 1.128 135 G CA 0.897 46.012 45.100 0.025 0.000 1.461 135 G HN 0.357 8.673 8.290 0.044 0.000 0.683 136 S N -0.681 115.034 115.700 0.025 0.000 3.352 136 S HA 0.114 nan 4.470 nan 0.000 0.242 136 S C -0.649 173.962 174.600 0.019 0.000 1.075 136 S CA 0.024 58.238 58.200 0.023 0.000 1.026 136 S CB 0.526 63.735 63.200 0.016 0.000 1.009 136 S HN 0.145 8.469 8.310 0.022 0.000 0.429 137 S N 5.087 120.792 115.700 0.009 0.000 3.869 137 S HA 0.094 nan 4.470 nan 0.000 0.241 137 S C -0.995 173.597 174.600 -0.013 0.000 1.363 137 S CA 0.398 58.595 58.200 -0.006 0.000 0.894 137 S CB -0.763 62.432 63.200 -0.008 0.000 1.519 137 S HN -0.126 8.189 8.310 0.009 0.000 0.470 138 V N 6.613 126.521 119.914 -0.009 0.000 2.055 138 V HA -0.054 nan 4.120 nan 0.000 0.248 138 V C -0.182 175.839 176.094 -0.123 0.000 1.476 138 V CA -0.604 61.683 62.300 -0.021 0.000 1.417 138 V CB -2.613 29.246 31.823 0.059 0.000 1.465 138 V HN -0.271 7.887 8.190 0.003 0.033 0.502 139 T N 6.254 120.740 114.554 -0.113 0.000 2.916 139 T HA 0.251 nan 4.350 nan 0.000 0.303 139 T C -0.859 173.710 174.700 -0.219 0.000 1.025 139 T CA 0.692 62.696 62.100 -0.160 0.000 1.142 139 T CB 0.458 69.268 68.868 -0.097 0.000 0.947 139 T HN -0.294 7.863 8.240 -0.070 0.042 0.544 140 L N 5.916 126.954 121.223 -0.308 0.000 2.183 140 L HA 0.841 nan 4.340 nan 0.000 0.253 140 L C -1.484 175.274 176.870 -0.187 0.000 1.048 140 L CA -1.806 52.847 54.840 -0.312 0.000 0.890 140 L CB 4.389 46.134 42.059 -0.524 0.000 1.476 140 L HN 1.033 8.939 8.230 -0.351 0.113 0.455 141 G N -3.109 105.695 108.800 0.007 0.000 2.451 141 G HA2 0.495 nan 3.960 nan 0.000 0.292 141 G HA3 0.495 nan 3.960 nan 0.000 0.292 141 G C -3.046 172.102 174.900 0.414 0.000 1.427 141 G CA 0.609 45.874 45.100 0.276 0.000 0.792 141 G HN -0.426 7.876 8.290 0.019 0.000 0.498 142 c N -3.039 115.807 118.600 0.409 0.000 2.782 142 c HA 0.868 nan 4.570 nan 0.000 0.328 142 c C -1.947 172.233 174.090 0.150 0.000 1.145 142 c CA -2.208 54.247 56.329 0.211 0.000 1.358 142 c CB 3.028 45.568 42.510 0.051 0.000 1.841 142 c HN 0.444 8.957 8.230 0.472 0.000 0.477 143 L N 2.671 123.975 121.223 0.136 0.000 2.325 143 L HA 0.767 nan 4.340 nan 0.000 0.279 143 L C -2.062 174.830 176.870 0.037 0.000 1.054 143 L CA -0.907 54.009 54.840 0.126 0.000 0.804 143 L CB 3.143 45.319 42.059 0.194 0.000 1.200 143 L HN 0.360 8.688 8.230 0.163 0.000 0.436 144 V N 6.430 126.379 119.914 0.059 0.000 2.380 144 V HA 0.497 nan 4.120 nan 0.000 0.286 144 V C -2.246 173.928 176.094 0.133 0.000 1.015 144 V CA -1.358 60.962 62.300 0.034 0.000 0.834 144 V CB 0.736 32.607 31.823 0.080 0.000 1.009 144 V HN 1.034 9.292 8.190 0.114 0.000 0.428 145 K N 7.197 127.626 120.400 0.048 0.000 2.316 145 K HA 0.761 nan 4.320 nan 0.000 0.251 145 K C -0.560 176.086 176.600 0.077 0.000 0.934 145 K CA -2.121 54.217 56.287 0.085 0.000 0.802 145 K CB 3.980 36.548 32.500 0.113 0.000 1.171 145 K HN 0.894 9.085 8.250 -0.098 0.000 0.426 146 G N 5.572 114.392 108.800 0.034 0.000 2.462 146 G HA2 -0.396 nan 3.960 nan 0.000 0.283 146 G HA3 -0.396 nan 3.960 nan 0.000 0.283 146 G C -1.992 172.958 174.900 0.084 0.000 1.043 146 G CA 0.602 45.713 45.100 0.018 0.000 1.300 146 G HN 0.327 8.612 8.290 -0.009 0.000 0.518 147 Y N -1.942 118.398 120.300 0.066 0.000 2.553 147 Y HA 0.947 nan 4.550 nan 0.000 0.347 147 Y C -3.001 173.051 175.900 0.253 0.000 1.019 147 Y CA -3.676 54.422 58.100 -0.003 0.000 1.032 147 Y CB 2.417 40.746 38.460 -0.218 0.000 1.284 147 Y HN -0.766 7.441 8.280 -0.242 -0.072 0.466 148 F N 0.501 120.607 119.950 0.259 0.000 2.635 148 F HA 0.556 nan 4.527 nan 0.000 0.314 148 F C -2.995 173.054 175.800 0.415 0.000 1.119 148 F CA -2.531 55.687 58.000 0.363 0.000 1.000 148 F CB 3.937 43.049 39.000 0.187 0.000 1.278 148 F HN 0.183 8.655 8.300 0.287 0.000 0.446 149 P HA 0.265 nan 4.420 nan 0.000 0.330 149 P C -1.574 175.691 177.300 -0.057 0.000 1.274 149 P CA -1.484 61.228 63.100 -0.647 0.000 0.802 149 P CB 1.856 32.906 31.700 -1.085 0.000 1.384 150 E N -1.536 118.510 120.200 -0.257 0.000 2.398 150 E HA 0.064 nan 4.350 nan 0.000 0.263 150 E C -1.511 174.990 176.600 -0.166 0.000 1.046 150 E CA -0.251 56.011 56.400 -0.231 0.000 0.908 150 E CB -0.662 28.825 29.700 -0.356 0.000 0.963 150 E HN 0.281 8.442 8.360 -0.332 0.000 0.431 151 P HA 0.542 nan 4.420 nan 0.000 0.321 151 P C -2.139 175.058 177.300 -0.172 0.000 1.259 151 P CA -1.330 61.686 63.100 -0.139 0.000 0.864 151 P CB 2.586 34.209 31.700 -0.129 0.000 1.355 152 V N -8.613 111.178 119.914 -0.204 0.000 3.078 152 V HA 0.590 nan 4.120 nan 0.000 0.311 152 V C -0.512 175.477 176.094 -0.176 0.000 1.138 152 V CA -2.529 59.626 62.300 -0.242 0.000 1.007 152 V CB 2.937 34.475 31.823 -0.475 0.000 1.045 152 V HN -0.052 8.038 8.190 -0.167 0.000 0.432 153 T N 5.003 119.463 114.554 -0.158 0.000 2.791 153 T HA 0.500 nan 4.350 nan 0.000 0.288 153 T C -1.746 172.868 174.700 -0.144 0.000 0.999 153 T CA -0.227 61.797 62.100 -0.126 0.000 0.952 153 T CB 0.329 69.134 68.868 -0.105 0.000 0.938 153 T HN 0.219 8.362 8.240 -0.162 0.000 0.444 163 S N -2.499 113.220 115.700 0.033 0.000 3.011 163 S HA -0.422 nan 4.470 nan 0.000 0.278 163 S C 0.295 174.907 174.600 0.020 0.000 1.300 163 S CA 1.733 59.940 58.200 0.011 0.000 1.248 163 S CB -0.551 62.657 63.200 0.014 0.000 1.517 163 S HN 0.738 9.053 8.310 0.009 0.000 0.685 164 G N -1.522 107.306 108.800 0.047 0.000 2.380 164 G HA2 -0.303 nan 3.960 nan 0.000 0.197 164 G HA3 -0.303 nan 3.960 nan 0.000 0.197 164 G C 0.653 175.587 174.900 0.056 0.000 1.001 164 G CA 0.039 45.167 45.100 0.046 0.000 0.668 164 G HN -0.158 7.978 8.290 0.074 0.198 0.483 165 S N 1.785 117.521 115.700 0.059 0.000 2.402 165 S HA -0.253 nan 4.470 nan 0.000 0.233 165 S C 0.211 174.847 174.600 0.060 0.000 1.030 165 S CA 3.032 61.264 58.200 0.054 0.000 1.003 165 S CB 0.416 63.650 63.200 0.057 0.000 0.813 165 S HN 0.034 8.238 8.310 0.058 0.141 0.477 166 L N 0.239 121.516 121.223 0.090 0.000 2.305 166 L HA 0.218 nan 4.340 nan 0.000 0.284 166 L C -2.284 174.636 176.870 0.083 0.000 1.013 166 L CA -0.833 54.053 54.840 0.077 0.000 0.819 166 L CB 0.911 43.026 42.059 0.093 0.000 1.227 166 L HN -0.980 7.290 8.230 0.119 0.031 0.417 167 S N 2.908 118.626 115.700 0.030 0.000 2.733 167 S HA 0.068 nan 4.470 nan 0.000 0.270 167 S C -0.371 174.210 174.600 -0.032 0.000 1.062 167 S CA -0.397 57.814 58.200 0.018 0.000 1.256 167 S CB 1.284 64.494 63.200 0.017 0.000 1.187 167 S HN 0.226 8.544 8.310 0.012 0.000 0.666 168 S N 2.694 118.369 115.700 -0.042 0.000 2.411 168 S HA 0.039 nan 4.470 nan 0.000 0.294 168 S C 0.050 174.598 174.600 -0.088 0.000 1.115 168 S CA 0.035 58.200 58.200 -0.059 0.000 1.071 168 S CB -0.224 62.953 63.200 -0.038 0.000 0.967 168 S HN -0.484 7.808 8.310 -0.029 0.000 0.488 172 H N -0.268 118.757 119.070 -0.076 0.000 2.954 172 H HA 0.263 nan 4.556 nan 0.000 0.361 172 H C -1.888 173.307 175.328 -0.222 0.000 1.122 172 H CA -0.208 55.711 56.048 -0.216 0.000 1.217 172 H CB 4.591 34.160 29.762 -0.322 0.000 1.776 172 H HN 0.228 8.586 8.280 0.130 0.000 0.533 173 T N 5.299 119.731 114.554 -0.204 0.000 2.841 173 T HA 0.462 nan 4.350 nan 0.000 0.285 173 T C -1.189 173.350 174.700 -0.270 0.000 0.991 173 T CA -0.717 61.321 62.100 -0.103 0.000 0.966 173 T CB 0.831 69.703 68.868 0.006 0.000 0.962 173 T HN 0.165 8.263 8.240 -0.236 0.000 0.438 174 F N 6.186 126.209 119.950 0.122 0.000 2.404 174 F HA 0.341 nan 4.527 nan 0.000 0.345 174 F C -0.884 174.968 175.800 0.088 0.000 1.110 174 F CA -2.982 55.077 58.000 0.098 0.000 1.130 174 F CB 0.499 39.552 39.000 0.088 0.000 1.129 174 F HN 0.339 8.841 8.300 0.337 0.000 0.500 175 P HA -0.135 nan 4.420 nan 0.000 0.261 175 P C -1.343 176.063 177.300 0.177 0.000 1.203 175 P CA 0.184 63.373 63.100 0.148 0.000 0.767 175 P CB -0.282 31.488 31.700 0.116 0.000 0.785 176 A N 4.950 127.867 122.820 0.162 0.000 2.586 176 A HA -0.049 nan 4.320 nan 0.000 0.231 176 A C -0.787 176.948 177.584 0.253 0.000 1.055 176 A CA 0.644 52.799 52.037 0.197 0.000 0.756 176 A CB 0.816 19.896 19.000 0.134 0.000 0.988 176 A HN 0.106 8.334 8.150 0.129 0.000 0.509 177 V N 1.811 121.890 119.914 0.274 0.000 2.680 177 V HA 0.180 nan 4.120 nan 0.000 0.309 177 V C -0.955 175.191 176.094 0.088 0.000 1.052 177 V CA -1.123 61.301 62.300 0.206 0.000 0.908 177 V CB 3.041 34.923 31.823 0.098 0.000 1.001 177 V HN 0.085 8.412 8.190 0.228 0.000 0.431 178 L N 5.268 126.444 121.223 -0.079 0.000 2.401 178 L HA 0.186 nan 4.340 nan 0.000 0.283 178 L C -0.679 176.051 176.870 -0.234 0.000 1.151 178 L CA -0.623 53.961 54.840 -0.426 0.000 0.942 178 L CB -0.562 41.282 42.059 -0.359 0.000 1.283 178 L HN 0.323 8.578 8.230 0.041 0.000 0.442 179 Q N 5.808 125.472 119.800 -0.226 0.000 2.503 179 Q HA 0.232 nan 4.340 nan 0.000 0.227 179 Q C -0.238 175.674 176.000 -0.146 0.000 1.109 179 Q CA -1.702 54.020 55.803 -0.135 0.000 0.922 179 Q CB -0.803 27.880 28.738 -0.092 0.000 1.249 179 Q HN 0.738 8.834 8.270 -0.291 0.000 0.530 184 L N 0.141 121.232 121.223 -0.220 0.000 2.341 184 L HA 0.324 nan 4.340 nan 0.000 0.267 184 L C -1.916 174.758 176.870 -0.326 0.000 1.009 184 L CA -0.707 54.035 54.840 -0.164 0.000 0.819 184 L CB 2.475 44.474 42.059 -0.101 0.000 1.323 184 L HN -0.769 7.122 8.230 -0.214 0.211 0.425 185 Y N -0.066 120.059 120.300 -0.292 0.000 2.519 185 Y HA 0.366 nan 4.550 nan 0.000 0.324 185 Y C -1.013 174.586 175.900 -0.501 0.000 1.214 185 Y CA -0.763 57.024 58.100 -0.521 0.000 1.260 185 Y CB 3.162 40.972 38.460 -1.084 0.000 1.311 185 Y HN 0.480 8.617 8.280 -0.178 0.036 0.505 186 T N 0.668 115.168 114.554 -0.090 0.000 2.993 186 T HA 0.654 nan 4.350 nan 0.000 0.312 186 T C -2.487 172.300 174.700 0.146 0.000 1.115 186 T CA 0.027 62.144 62.100 0.029 0.000 1.027 186 T CB 2.383 71.273 68.868 0.037 0.000 1.116 186 T HN 0.058 8.331 8.240 0.055 0.000 0.464 187 L N 4.301 125.663 121.223 0.232 0.000 2.466 187 L HA 0.699 nan 4.340 nan 0.000 0.258 187 L C -3.306 173.693 176.870 0.215 0.000 0.973 187 L CA -1.372 53.620 54.840 0.253 0.000 0.826 187 L CB 3.798 46.050 42.059 0.321 0.000 1.372 187 L HN 1.125 9.499 8.230 0.240 0.000 0.409 188 S N 0.994 116.847 115.700 0.255 0.000 2.595 188 S HA 0.791 nan 4.470 nan 0.000 0.281 188 S C -2.257 172.619 174.600 0.460 0.000 1.117 188 S CA -1.704 56.655 58.200 0.265 0.000 0.873 188 S CB 2.911 66.197 63.200 0.144 0.000 1.108 188 S HN 0.223 8.725 8.310 0.319 0.000 0.477 189 S N -0.553 115.417 115.700 0.450 0.000 2.548 189 S HA 0.633 nan 4.470 nan 0.000 0.276 189 S C -2.310 172.642 174.600 0.587 0.000 1.129 189 S CA -1.428 57.102 58.200 0.551 0.000 0.931 189 S CB 2.032 65.528 63.200 0.493 0.000 1.068 189 S HN -0.015 8.517 8.310 0.370 0.000 0.480 190 S N 4.467 120.452 115.700 0.475 0.000 2.502 190 S HA 0.767 nan 4.470 nan 0.000 0.304 190 S C -2.239 172.336 174.600 -0.043 0.000 1.097 190 S CA -1.825 56.504 58.200 0.214 0.000 1.045 190 S CB 2.814 66.158 63.200 0.240 0.000 1.019 190 S HN 0.252 8.847 8.310 0.475 0.000 0.481 191 V N 2.322 121.994 119.914 -0.403 0.000 2.680 191 V HA 0.627 nan 4.120 nan 0.000 0.309 191 V C -2.239 173.630 176.094 -0.374 0.000 1.052 191 V CA -2.151 59.802 62.300 -0.578 0.000 0.908 191 V CB 4.062 35.083 31.823 -1.335 0.000 1.001 191 V HN 0.778 8.590 8.190 -0.430 0.120 0.431 192 T N 9.369 123.779 114.554 -0.239 0.000 2.912 192 T HA 0.396 nan 4.350 nan 0.000 0.326 192 T C -0.652 173.966 174.700 -0.135 0.000 1.080 192 T CA -0.879 61.124 62.100 -0.160 0.000 1.000 192 T CB 0.037 68.862 68.868 -0.071 0.000 1.008 192 T HN 0.060 8.063 8.240 -0.212 0.110 0.473 193 V N 6.736 126.565 119.914 -0.141 0.000 2.953 193 V HA 0.199 nan 4.120 nan 0.000 0.304 193 V C -0.941 175.139 176.094 -0.024 0.000 1.073 193 V CA -0.368 61.886 62.300 -0.076 0.000 1.064 193 V CB 1.330 33.124 31.823 -0.048 0.000 1.047 193 V HN -0.083 7.999 8.190 -0.180 0.000 0.478 194 T N 5.113 119.665 114.554 -0.003 0.000 2.886 194 T HA 0.442 nan 4.350 nan 0.000 0.292 194 T C -0.933 173.782 174.700 0.026 0.000 1.012 194 T CA -0.852 61.254 62.100 0.010 0.000 0.982 194 T CB 1.690 70.559 68.868 0.001 0.000 1.018 194 T HN 0.296 8.534 8.240 -0.004 0.000 0.451 195 S N 2.555 118.274 115.700 0.031 0.000 3.114 195 S HA -0.230 nan 4.470 nan 0.000 0.851 195 S C -0.608 174.022 174.600 0.050 0.000 1.015 195 S CA 0.273 58.494 58.200 0.034 0.000 1.274 195 S CB 0.697 63.914 63.200 0.028 0.000 0.901 195 S HN 0.416 8.743 8.310 0.028 0.000 0.248 199 W N 4.372 125.673 121.300 0.002 0.000 2.413 199 W HA 0.151 nan 4.660 nan 0.000 0.315 199 W C -2.180 174.348 176.519 0.015 0.000 1.186 199 W CA 1.746 59.095 57.345 0.007 0.000 1.326 199 W CB -1.590 27.870 29.460 0.001 0.000 1.153 199 W HN 0.242 8.590 8.180 0.279 0.000 0.489 203 Q N 4.375 124.164 119.800 -0.017 0.000 2.293 203 Q HA -0.030 nan 4.340 nan 0.000 0.263 203 Q C -0.522 175.540 176.000 0.104 0.000 1.002 203 Q CA 0.345 56.174 55.803 0.044 0.000 0.910 203 Q CB 0.850 29.631 28.738 0.072 0.000 1.185 203 Q HN -0.366 7.900 8.270 -0.007 0.000 0.401 204 S N 3.888 119.650 115.700 0.104 0.000 2.592 204 S HA -0.099 nan 4.470 nan 0.000 0.256 204 S C -0.940 173.841 174.600 0.301 0.000 1.369 204 S CA 0.244 58.557 58.200 0.188 0.000 0.984 204 S CB 0.821 64.098 63.200 0.130 0.000 0.919 204 S HN 0.435 8.786 8.310 0.067 0.000 0.576 205 I N -1.827 118.960 120.570 0.361 0.000 2.710 205 I HA 0.188 nan 4.170 nan 0.000 0.290 205 I C -1.327 174.970 176.117 0.300 0.000 1.318 205 I CA -0.703 60.789 61.300 0.321 0.000 1.045 205 I CB 4.580 42.742 38.000 0.269 0.000 1.307 205 I HN 0.097 8.536 8.210 0.381 0.000 0.424 209 N N 6.290 124.768 118.700 -0.370 0.000 2.417 209 N HA 0.613 nan 4.740 nan 0.000 0.274 209 N C -2.302 173.063 175.510 -0.243 0.000 0.987 209 N CA -0.097 52.818 53.050 -0.226 0.000 0.912 209 N CB 2.765 41.162 38.487 -0.150 0.000 1.177 209 N HN 0.228 8.294 8.380 -0.524 0.000 0.490 210 V N 3.705 123.505 119.914 -0.191 0.000 2.709 210 V HA 0.749 nan 4.120 nan 0.000 0.308 210 V C -2.361 173.652 176.094 -0.136 0.000 1.062 210 V CA -1.228 60.963 62.300 -0.182 0.000 0.901 210 V CB 3.768 35.472 31.823 -0.198 0.000 1.003 210 V HN 0.598 8.692 8.190 -0.160 0.000 0.425 211 A N 5.905 128.648 122.820 -0.127 0.000 2.414 211 A HA 0.858 nan 4.320 nan 0.000 0.306 211 A C -2.829 174.712 177.584 -0.071 0.000 1.054 211 A CA -1.587 50.397 52.037 -0.088 0.000 0.724 211 A CB 3.274 22.222 19.000 -0.086 0.000 1.267 211 A HN 0.654 8.717 8.150 -0.146 0.000 0.418 212 H N 3.297 122.274 119.070 -0.155 0.000 2.727 212 H HA 0.473 nan 4.556 nan 0.000 0.330 212 H C -1.937 173.329 175.328 -0.103 0.000 0.986 212 H CA -2.959 52.990 56.048 -0.164 0.000 1.251 212 H CB 3.495 33.160 29.762 -0.162 0.000 1.493 212 H HN 0.519 8.705 8.280 0.018 0.105 0.515 213 P HA -0.173 nan 4.420 nan 0.000 0.212 213 P C 0.533 177.674 177.300 -0.264 0.000 1.180 213 P CA 2.445 65.366 63.100 -0.297 0.000 0.906 213 P CB 0.321 31.849 31.700 -0.287 0.000 0.782 214 A N -5.478 117.102 122.820 -0.399 0.000 2.194 214 A HA -0.230 nan 4.320 nan 0.000 0.220 214 A C 0.408 178.010 177.584 0.030 0.000 1.162 214 A CA 2.301 54.251 52.037 -0.145 0.000 0.674 214 A CB -0.687 18.262 19.000 -0.086 0.000 0.789 214 A HN 0.540 8.296 8.150 -0.657 0.000 0.470 215 S N -6.882 108.883 115.700 0.108 0.000 2.733 215 S HA 0.048 nan 4.470 nan 0.000 0.247 215 S C -0.566 174.082 174.600 0.081 0.000 1.043 215 S CA -0.821 57.475 58.200 0.160 0.000 1.066 215 S CB 1.277 64.644 63.200 0.279 0.000 1.045 215 S HN -0.611 7.648 8.310 0.036 0.072 0.586 216 S N 1.172 116.890 115.700 0.029 0.000 3.484 216 S HA -0.426 nan 4.470 nan 0.000 0.384 216 S C -0.798 173.811 174.600 0.015 0.000 0.932 216 S CA 1.701 59.903 58.200 0.002 0.000 1.293 216 S CB -1.986 61.212 63.200 -0.003 0.000 0.919 216 S HN 0.165 8.334 8.310 -0.007 0.136 0.540 217 T N 2.959 117.529 114.554 0.027 0.000 2.833 217 T HA 0.219 nan 4.350 nan 0.000 0.297 217 T C -1.397 173.294 174.700 -0.015 0.000 1.015 217 T CA -0.456 61.651 62.100 0.012 0.000 0.963 217 T CB 1.724 70.606 68.868 0.023 0.000 0.955 217 T HN -0.084 8.181 8.240 0.041 0.000 0.449 218 K N 6.401 126.784 120.400 -0.027 0.000 2.425 218 K HA 0.679 nan 4.320 nan 0.000 0.259 218 K C -1.142 175.431 176.600 -0.045 0.000 0.978 218 K CA -0.510 55.751 56.287 -0.043 0.000 0.883 218 K CB 1.149 33.626 32.500 -0.038 0.000 1.110 218 K HN 0.316 8.554 8.250 -0.021 0.000 0.436 219 V N 5.324 125.200 119.914 -0.063 0.000 2.735 219 V HA 0.242 nan 4.120 nan 0.000 0.310 219 V C -1.830 174.220 176.094 -0.074 0.000 1.061 219 V CA -1.274 60.989 62.300 -0.062 0.000 0.913 219 V CB 3.556 35.335 31.823 -0.073 0.000 1.005 219 V HN 0.867 9.009 8.190 -0.079 0.000 0.428 220 D N 4.514 124.883 120.400 -0.052 0.000 2.420 220 D HA 0.301 nan 4.640 nan 0.000 0.255 220 D C -1.373 174.913 176.300 -0.024 0.000 1.185 220 D CA -0.677 53.293 54.000 -0.050 0.000 0.904 220 D CB 1.696 42.479 40.800 -0.029 0.000 1.102 220 D HN 0.155 8.503 8.370 -0.035 0.000 0.534 221 K N 3.877 124.256 120.400 -0.036 0.000 2.263 221 K HA 0.167 nan 4.320 nan 0.000 0.282 221 K C -1.082 175.548 176.600 0.050 0.000 1.089 221 K CA -1.810 54.483 56.287 0.009 0.000 0.907 221 K CB 0.687 33.189 32.500 0.004 0.000 1.148 221 K HN 0.127 8.330 8.250 -0.079 0.000 0.470 222 K N 5.560 126.008 120.400 0.079 0.000 2.412 222 K HA 0.050 nan 4.320 nan 0.000 0.281 222 K C -0.238 176.466 176.600 0.173 0.000 1.027 222 K CA 0.499 56.863 56.287 0.128 0.000 0.989 222 K CB 0.601 33.170 32.500 0.116 0.000 0.935 222 K HN 0.160 8.449 8.250 0.065 0.000 0.475 227 P HA 0.026 nan 4.420 nan 0.000 0.269 227 P C -0.821 176.566 177.300 0.145 0.000 1.215 227 P CA -0.128 63.104 63.100 0.221 0.000 0.780 227 P CB 0.668 32.365 31.700 -0.006 0.000 0.898 228 R N 1.125 121.715 120.500 0.150 0.000 2.401 228 R HA -0.006 nan 4.340 nan 0.000 0.299 228 R C 0.126 176.462 176.300 0.061 0.000 1.064 228 R CA 0.448 56.606 56.100 0.097 0.000 1.000 228 R CB 0.353 30.709 30.300 0.092 0.000 0.973 228 R HN 0.343 8.731 8.270 0.196 0.000 0.438 229 G N 4.690 113.517 108.800 0.045 0.000 2.452 229 G HA2 0.418 nan 3.960 nan 0.000 0.324 229 G HA3 0.418 nan 3.960 nan 0.000 0.324 229 G C -2.368 172.546 174.900 0.023 0.000 1.214 229 G CA -1.635 43.482 45.100 0.028 0.000 0.947 229 G HN 0.043 8.362 8.290 0.048 0.000 0.478 230 P HA -0.030 nan 4.420 nan 0.000 0.268 230 P C 0.088 177.395 177.300 0.011 0.000 1.189 230 P CA -0.034 63.074 63.100 0.013 0.000 0.771 230 P CB 0.588 32.294 31.700 0.010 0.000 0.822 231 T N 4.399 118.958 114.554 0.009 0.000 3.364 231 T HA 0.219 nan 4.350 nan 0.000 0.323 231 T C -0.576 174.127 174.700 0.005 0.000 1.323 231 T CA 0.409 62.514 62.100 0.007 0.000 1.073 231 T CB -1.414 67.457 68.868 0.005 0.000 1.150 231 T HN 0.280 8.525 8.240 0.009 0.000 0.727 236 P HA 0.207 nan 4.420 nan 0.000 0.292 236 P C -0.750 176.551 177.300 0.002 0.000 1.283 236 P CA -0.088 63.013 63.100 0.002 0.000 0.835 236 P CB 0.910 32.611 31.700 0.002 0.000 1.017 237 C N 2.329 121.630 119.300 0.002 0.000 3.055 237 C HA -0.088 nan 4.460 nan 0.000 0.306 237 C C -0.825 174.166 174.990 0.001 0.000 0.855 237 C CA -0.688 58.331 59.018 0.002 0.000 2.714 237 C CB -1.303 26.439 27.740 0.002 0.000 1.521 237 C HN 0.630 8.861 8.230 0.002 0.000 0.454 238 P HA 0.251 nan 4.420 nan 0.000 0.210 238 P C -1.764 175.537 177.300 0.001 0.000 1.173 238 P CA 0.422 63.522 63.100 0.001 0.000 0.898 238 P CB -0.534 31.166 31.700 0.001 0.000 0.758 239 P HA 0.109 nan 4.420 nan 0.000 0.293 239 P C -1.256 176.045 177.300 0.002 0.000 1.291 239 P CA -0.369 62.731 63.100 0.001 0.000 0.867 239 P CB 1.628 33.329 31.700 0.002 0.000 1.074 240 C N 1.403 120.704 119.300 0.002 0.000 3.226 240 C HA 0.208 nan 4.460 nan 0.000 0.258 240 C C 1.006 175.998 174.990 0.002 0.000 1.688 240 C CA 0.011 59.031 59.018 0.002 0.000 1.774 240 C CB -0.553 27.188 27.740 0.002 0.000 3.167 240 C HN 0.418 8.649 8.230 0.001 0.000 0.509 241 K N 2.711 123.113 120.400 0.003 0.000 2.911 241 K HA 0.061 nan 4.320 nan 0.000 0.239 241 K C -1.134 175.468 176.600 0.004 0.000 1.090 241 K CA -0.361 55.928 56.287 0.003 0.000 1.225 241 K CB -1.355 31.147 32.500 0.003 0.000 1.087 241 K HN 0.067 8.319 8.250 0.003 0.000 0.464 242 C N 1.115 120.417 119.300 0.004 0.000 1.819 242 C HA -0.158 nan 4.460 nan 0.000 0.206 242 C C -1.757 173.235 174.990 0.005 0.000 0.968 242 C CA -2.177 56.844 59.018 0.004 0.000 3.166 242 C CB -0.603 27.140 27.740 0.004 0.000 1.819 242 C HN -0.573 7.522 8.230 0.003 0.137 0.243 243 P HA 0.036 nan 4.420 nan 0.000 0.258 243 P C -1.492 175.811 177.300 0.005 0.000 1.563 243 P CA 0.289 63.392 63.100 0.005 0.000 1.241 243 P CB -0.661 31.042 31.700 0.005 0.000 1.811 244 A N 6.571 129.394 122.820 0.006 0.000 2.296 244 A HA 0.212 nan 4.320 nan 0.000 0.264 244 A C -1.245 176.343 177.584 0.006 0.000 1.097 244 A CA -1.851 50.190 52.037 0.005 0.000 0.811 244 A CB -0.385 18.618 19.000 0.006 0.000 1.072 244 A HN 0.070 8.221 8.150 0.006 0.002 0.495 245 P HA -0.009 nan 4.420 nan 0.000 0.237 245 P C -1.732 175.572 177.300 0.006 0.000 1.701 245 P CA -0.037 63.067 63.100 0.005 0.000 0.955 245 P CB -1.968 29.735 31.700 0.005 0.000 1.937 246 N N 0.548 119.253 118.700 0.007 0.000 2.502 246 N HA 0.081 nan 4.740 nan 0.000 0.280 246 N C -1.388 174.128 175.510 0.009 0.000 1.223 246 N CA -0.260 52.795 53.050 0.009 0.000 0.966 246 N CB 1.750 40.242 38.487 0.009 0.000 1.203 246 N HN 0.125 8.442 8.380 0.007 0.067 0.565 247 L N -0.630 120.599 121.223 0.011 0.000 3.140 247 L HA 0.186 nan 4.340 nan 0.000 0.297 247 L C -2.314 174.565 176.870 0.015 0.000 0.958 247 L CA -0.432 54.415 54.840 0.012 0.000 1.030 247 L CB 1.685 43.750 42.059 0.011 0.000 1.612 247 L HN 0.204 8.442 8.230 0.012 0.000 0.363 248 L N 0.748 121.981 121.223 0.017 0.000 2.346 248 L HA 0.319 nan 4.340 nan 0.000 0.276 248 L C 0.678 177.560 176.870 0.020 0.000 1.006 248 L CA -0.165 54.688 54.840 0.022 0.000 0.817 248 L CB 1.674 43.748 42.059 0.025 0.000 1.272 248 L HN 0.052 8.292 8.230 0.016 0.000 0.421 249 G N 1.567 110.381 108.800 0.023 0.000 2.442 249 G HA2 -0.221 nan 3.960 nan 0.000 0.219 249 G HA3 -0.221 nan 3.960 nan 0.000 0.219 249 G C -0.131 174.778 174.900 0.015 0.000 1.141 249 G CA 0.062 45.173 45.100 0.018 0.000 0.763 249 G HN 0.530 8.837 8.290 0.028 0.000 0.554 250 G N -0.862 107.952 108.800 0.023 0.000 2.373 250 G HA2 -0.175 nan 3.960 nan 0.000 0.634 250 G HA3 -0.175 nan 3.960 nan 0.000 0.634 250 G C -2.858 172.059 174.900 0.030 0.000 1.267 250 G CA -0.959 44.154 45.100 0.021 0.000 1.008 250 G HN -0.546 7.753 8.290 0.031 0.010 0.497 251 P HA 0.149 nan 4.420 nan 0.000 0.272 251 P C -1.722 175.595 177.300 0.028 0.000 1.223 251 P CA -0.286 62.838 63.100 0.041 0.000 0.784 251 P CB 0.703 32.422 31.700 0.032 0.000 0.923 252 S N -0.135 115.606 115.700 0.069 0.000 2.566 252 S HA 0.318 nan 4.470 nan 0.000 0.298 252 S C -1.373 173.217 174.600 -0.017 0.000 1.083 252 S CA -1.096 57.099 58.200 -0.009 0.000 0.978 252 S CB 3.227 66.498 63.200 0.119 0.000 1.073 252 S HN 0.329 8.596 8.310 0.123 0.116 0.491 253 V N 0.925 120.647 119.914 -0.319 0.000 2.680 253 V HA 0.758 nan 4.120 nan 0.000 0.309 253 V C -1.315 174.457 176.094 -0.536 0.000 1.052 253 V CA -1.010 61.174 62.300 -0.194 0.000 0.908 253 V CB 1.913 33.651 31.823 -0.140 0.000 1.001 253 V HN 0.138 8.036 8.190 -0.487 0.000 0.431 254 F N 3.298 123.267 119.950 0.031 0.000 2.613 254 F HA 0.466 nan 4.527 nan 0.000 0.310 254 F C -2.145 173.594 175.800 -0.102 0.000 1.085 254 F CA -1.424 56.542 58.000 -0.057 0.000 0.945 254 F CB 4.222 43.263 39.000 0.069 0.000 1.298 254 F HN 0.340 8.863 8.300 0.372 0.000 0.455 255 I N 0.305 120.713 120.570 -0.269 0.000 2.689 255 I HA 0.687 nan 4.170 nan 0.000 0.299 255 I C -2.029 173.724 176.117 -0.608 0.000 1.059 255 I CA -2.258 58.943 61.300 -0.165 0.000 1.055 255 I CB 3.034 41.014 38.000 -0.034 0.000 1.243 255 I HN 0.019 7.982 8.210 -0.413 0.000 0.425 256 F N 4.918 124.943 119.950 0.125 0.000 2.569 256 F HA 0.551 nan 4.527 nan 0.000 0.312 256 F C -2.268 173.521 175.800 -0.018 0.000 1.109 256 F CA -3.130 54.906 58.000 0.060 0.000 0.919 256 F CB 2.244 41.258 39.000 0.025 0.000 1.211 256 F HN 0.656 9.180 8.300 0.374 0.000 0.446 257 P HA 0.240 nan 4.420 nan 0.000 0.274 257 P C -1.816 175.295 177.300 -0.315 0.000 1.237 257 P CA -1.736 61.233 63.100 -0.217 0.000 0.793 257 P CB -0.756 30.899 31.700 -0.075 0.000 0.977 258 P HA 0.017 nan 4.420 nan 0.000 0.276 258 P C -1.107 175.981 177.300 -0.353 0.000 1.244 258 P CA -0.716 62.093 63.100 -0.485 0.000 0.801 258 P CB 0.749 32.056 31.700 -0.656 0.000 1.006 259 K N -0.280 119.976 120.400 -0.240 0.000 2.401 259 K HA -0.025 nan 4.320 nan 0.000 0.278 259 K C 1.794 178.291 176.600 -0.171 0.000 1.018 259 K CA -0.796 55.398 56.287 -0.154 0.000 0.981 259 K CB 0.023 32.449 32.500 -0.124 0.000 0.933 259 K HN 0.029 8.138 8.250 -0.236 0.000 0.477 260 I N 3.606 124.120 120.570 -0.094 0.000 2.502 260 I HA -0.408 nan 4.170 nan 0.000 0.258 260 I C 0.822 176.877 176.117 -0.105 0.000 1.172 260 I CA 2.436 63.697 61.300 -0.066 0.000 1.430 260 I CB 0.165 38.176 38.000 0.018 0.000 1.086 260 I HN 0.452 8.637 8.210 -0.042 0.000 0.440 261 K N -1.425 118.867 120.400 -0.179 0.000 2.031 261 K HA -0.342 nan 4.320 nan 0.000 0.205 261 K C 1.485 177.973 176.600 -0.187 0.000 1.049 261 K CA 3.574 59.695 56.287 -0.277 0.000 0.939 261 K CB -0.714 31.446 32.500 -0.566 0.000 0.717 261 K HN -0.089 8.015 8.250 -0.171 0.043 0.438 262 D N -0.051 120.234 120.400 -0.191 0.000 2.104 262 D HA -0.296 nan 4.640 nan 0.000 0.194 262 D C 2.088 178.303 176.300 -0.143 0.000 0.994 262 D CA 3.002 56.895 54.000 -0.178 0.000 0.830 262 D CB -0.281 40.377 40.800 -0.237 0.000 0.959 262 D HN -0.599 7.646 8.370 -0.208 0.000 0.452 263 V N -1.671 118.151 119.914 -0.154 0.000 2.343 263 V HA -0.284 nan 4.120 nan 0.000 0.247 263 V C 2.003 178.190 176.094 0.155 0.000 1.051 263 V CA 3.151 65.423 62.300 -0.047 0.000 1.036 263 V CB -0.296 31.483 31.823 -0.073 0.000 0.654 263 V HN -0.706 7.368 8.190 -0.194 0.000 0.451 264 L N -5.674 115.597 121.223 0.079 0.000 2.418 264 L HA -0.068 nan 4.340 nan 0.000 0.218 264 L C 0.197 177.168 176.870 0.168 0.000 1.125 264 L CA 1.141 56.065 54.840 0.139 0.000 0.835 264 L CB 0.321 42.403 42.059 0.038 0.000 0.953 264 L HN -0.684 7.545 8.230 -0.002 0.000 0.454 265 M N -0.900 118.769 119.600 0.115 0.000 2.063 265 M HA 0.167 nan 4.480 nan 0.000 0.348 265 M C 0.612 176.986 176.300 0.123 0.000 1.180 265 M CA -2.560 52.782 55.300 0.069 0.000 1.059 265 M CB -0.990 31.602 32.600 -0.013 0.000 1.544 265 M HN -0.566 7.638 8.290 0.085 0.137 0.447 266 I N 0.624 121.178 120.570 -0.027 0.000 2.091 266 I HA -0.515 nan 4.170 nan 0.000 0.240 266 I C 0.647 176.744 176.117 -0.034 0.000 1.046 266 I CA 3.622 64.804 61.300 -0.196 0.000 1.306 266 I CB -0.861 37.046 38.000 -0.155 0.000 1.018 266 I HN 0.326 8.520 8.210 -0.027 0.000 0.404 267 S N -0.152 115.550 115.700 0.004 0.000 2.383 267 S HA -0.289 nan 4.470 nan 0.000 0.229 267 S C 0.471 175.105 174.600 0.057 0.000 1.030 267 S CA 1.500 59.711 58.200 0.018 0.000 1.002 267 S CB -0.065 63.127 63.200 -0.012 0.000 0.829 267 S HN -0.194 8.106 8.310 -0.016 0.000 0.467 268 L N 0.614 121.883 121.223 0.077 0.000 2.468 268 L HA -0.102 nan 4.340 nan 0.000 0.253 268 L C -0.516 176.359 176.870 0.008 0.000 1.237 268 L CA 1.085 55.935 54.840 0.018 0.000 0.823 268 L CB 0.679 42.714 42.059 -0.040 0.000 1.124 268 L HN -0.767 7.398 8.230 0.085 0.115 0.504 269 S N -0.052 115.581 115.700 -0.112 0.000 2.664 269 S HA 0.292 nan 4.470 nan 0.000 0.262 269 S C -1.997 172.444 174.600 -0.264 0.000 1.229 269 S CA -2.761 55.326 58.200 -0.188 0.000 1.151 269 S CB 0.824 63.954 63.200 -0.117 0.000 1.054 269 S HN 0.151 8.393 8.310 -0.114 0.000 0.483 270 P HA 0.196 nan 4.420 nan 0.000 0.275 270 P C -1.964 175.125 177.300 -0.352 0.000 1.228 270 P CA -0.340 62.528 63.100 -0.386 0.000 0.786 270 P CB 0.984 32.400 31.700 -0.474 0.000 0.927 271 I N -3.149 117.209 120.570 -0.352 0.000 2.913 271 I HA 0.610 nan 4.170 nan 0.000 0.302 271 I C -2.072 173.824 176.117 -0.367 0.000 1.246 271 I CA -2.046 59.048 61.300 -0.343 0.000 1.010 271 I CB 3.581 41.424 38.000 -0.262 0.000 1.259 271 I HN -0.077 7.919 8.210 -0.357 0.000 0.434 272 V N 5.358 125.035 119.914 -0.396 0.000 2.384 272 V HA 0.390 nan 4.120 nan 0.000 0.287 272 V C -0.943 175.107 176.094 -0.074 0.000 1.020 272 V CA -1.451 60.685 62.300 -0.272 0.000 0.850 272 V CB 1.717 33.326 31.823 -0.356 0.000 0.987 272 V HN 0.944 8.748 8.190 -0.459 0.111 0.436 273 T N 8.502 123.137 114.554 0.135 0.000 2.867 273 T HA 0.587 nan 4.350 nan 0.000 0.282 273 T C -2.066 172.933 174.700 0.499 0.000 1.000 273 T CA -1.195 61.067 62.100 0.271 0.000 1.042 273 T CB 1.319 70.287 68.868 0.166 0.000 0.973 273 T HN 0.069 8.384 8.240 0.125 0.000 0.465 274 c N 6.746 125.650 118.600 0.507 0.000 2.397 274 c HA 0.817 nan 4.570 nan 0.000 0.325 274 c C -1.962 172.323 174.090 0.325 0.000 1.201 274 c CA -0.767 55.801 56.329 0.398 0.000 1.377 274 c CB 1.306 43.956 42.510 0.234 0.000 2.038 274 c HN 0.635 9.144 8.230 0.465 0.000 0.457 275 V N 8.248 128.378 119.914 0.360 0.000 2.495 275 V HA 0.681 nan 4.120 nan 0.000 0.298 275 V C -1.578 174.689 176.094 0.289 0.000 1.031 275 V CA -1.350 61.114 62.300 0.272 0.000 0.871 275 V CB 2.725 34.696 31.823 0.247 0.000 0.988 275 V HN 0.788 9.260 8.190 0.469 0.000 0.432 276 V N 6.300 126.324 119.914 0.183 0.000 2.378 276 V HA 0.643 nan 4.120 nan 0.000 0.288 276 V C -1.086 175.095 176.094 0.144 0.000 1.016 276 V CA -1.256 61.142 62.300 0.164 0.000 0.840 276 V CB 0.580 32.458 31.823 0.091 0.000 0.994 276 V HN 0.631 8.900 8.190 0.132 0.000 0.431 277 V N 0.783 120.820 119.914 0.204 0.000 3.093 277 V HA 0.668 nan 4.120 nan 0.000 0.320 277 V C -0.985 175.178 176.094 0.116 0.000 1.093 277 V CA -2.978 59.405 62.300 0.139 0.000 1.016 277 V CB 2.512 34.424 31.823 0.148 0.000 1.096 277 V HN 0.969 9.231 8.190 0.305 0.111 0.452 278 D N -3.442 117.009 120.400 0.086 0.000 2.718 278 D HA -0.379 nan 4.640 nan 0.000 0.242 278 D C -0.766 175.569 176.300 0.057 0.000 1.123 278 D CA 1.413 55.456 54.000 0.073 0.000 0.690 278 D CB -2.046 38.801 40.800 0.078 0.000 1.059 278 D HN 0.313 8.727 8.370 0.074 0.000 0.429 279 V N -1.323 118.622 119.914 0.051 0.000 2.432 279 V HA 0.139 nan 4.120 nan 0.000 0.275 279 V C -0.087 176.029 176.094 0.036 0.000 1.043 279 V CA -1.301 61.023 62.300 0.040 0.000 0.925 279 V CB 0.758 32.603 31.823 0.036 0.000 0.985 279 V HN -0.303 7.917 8.190 0.052 0.000 0.466 280 S N 4.875 120.593 115.700 0.031 0.000 2.533 280 S HA -0.057 nan 4.470 nan 0.000 0.282 280 S C 1.168 175.784 174.600 0.026 0.000 1.304 280 S CA -0.208 58.008 58.200 0.027 0.000 1.063 280 S CB 0.797 64.011 63.200 0.023 0.000 0.881 280 S HN 0.465 8.793 8.310 0.029 0.000 0.493 281 E N 8.585 128.800 120.200 0.025 0.000 2.333 281 E HA -0.269 nan 4.350 nan 0.000 0.198 281 E C 0.180 176.792 176.600 0.019 0.000 1.007 281 E CA 2.481 58.894 56.400 0.022 0.000 0.845 281 E CB -0.023 29.689 29.700 0.021 0.000 0.766 281 E HN 0.741 9.116 8.360 0.025 0.000 0.507 282 D N -2.168 118.243 120.400 0.018 0.000 2.339 282 D HA 0.048 nan 4.640 nan 0.000 0.217 282 D C -0.504 175.806 176.300 0.017 0.000 1.050 282 D CA 1.417 55.426 54.000 0.016 0.000 0.856 282 D CB 0.622 41.430 40.800 0.014 0.000 0.922 282 D HN -0.635 7.698 8.370 0.019 0.048 0.518 283 D N -2.208 118.203 120.400 0.019 0.000 2.735 283 D HA 0.341 nan 4.640 nan 0.000 0.291 283 D C -1.648 174.666 176.300 0.022 0.000 1.205 283 D CA -2.453 51.558 54.000 0.019 0.000 0.777 283 D CB 1.134 41.945 40.800 0.018 0.000 1.234 283 D HN -0.517 7.689 8.370 0.020 0.175 0.520 284 P HA 0.041 nan 4.420 nan 0.000 0.245 284 P C -0.864 176.453 177.300 0.028 0.000 1.206 284 P CA 0.404 63.519 63.100 0.025 0.000 0.781 284 P CB 0.451 32.165 31.700 0.024 0.000 0.994 285 D N 1.104 121.520 120.400 0.027 0.000 2.631 285 D HA 0.059 nan 4.640 nan 0.000 0.227 285 D C -0.336 175.981 176.300 0.029 0.000 1.146 285 D CA 0.026 54.044 54.000 0.029 0.000 1.009 285 D CB -0.903 39.914 40.800 0.028 0.000 1.057 285 D HN -0.012 8.316 8.370 0.024 0.056 0.509 286 V N -2.191 117.741 119.914 0.030 0.000 2.607 286 V HA 0.273 nan 4.120 nan 0.000 0.289 286 V C -0.185 175.924 176.094 0.026 0.000 1.053 286 V CA -2.106 60.210 62.300 0.026 0.000 0.996 286 V CB 0.470 32.309 31.823 0.026 0.000 0.995 286 V HN -0.685 7.485 8.190 0.034 0.040 0.476 287 Q N 4.397 124.208 119.800 0.018 0.000 2.377 287 Q HA 0.286 nan 4.340 nan 0.000 0.249 287 Q C -0.780 175.214 176.000 -0.009 0.000 1.005 287 Q CA -0.967 54.844 55.803 0.012 0.000 0.912 287 Q CB 0.418 29.166 28.738 0.016 0.000 1.223 287 Q HN 0.294 8.573 8.270 0.015 0.000 0.459 288 I N 6.174 126.739 120.570 -0.008 0.000 2.312 288 I HA 0.192 nan 4.170 nan 0.000 0.290 288 I C -0.802 175.267 176.117 -0.081 0.000 1.008 288 I CA -1.026 60.250 61.300 -0.041 0.000 1.226 288 I CB 0.411 38.433 38.000 0.036 0.000 1.371 288 I HN 0.242 8.459 8.210 0.012 0.000 0.468 289 S N 8.326 123.921 115.700 -0.176 0.000 2.454 289 S HA 0.399 nan 4.470 nan 0.000 0.306 289 S C -2.050 172.314 174.600 -0.394 0.000 1.100 289 S CA -1.040 56.995 58.200 -0.276 0.000 1.087 289 S CB 1.561 64.631 63.200 -0.217 0.000 1.019 289 S HN 0.773 8.872 8.310 -0.175 0.106 0.480 290 W N 2.545 123.580 121.300 -0.440 0.000 2.578 290 W HA 0.568 nan 4.660 nan 0.000 0.346 290 W C -1.005 175.185 176.519 -0.548 0.000 1.075 290 W CA -0.552 56.621 57.345 -0.287 0.000 1.233 290 W CB 3.318 32.693 29.460 -0.142 0.000 1.358 290 W HN 0.401 8.461 8.180 -0.201 0.000 0.574 291 F N -0.188 119.971 119.950 0.348 0.000 2.831 291 F HA 0.384 nan 4.527 nan 0.000 0.346 291 F C -1.345 174.595 175.800 0.234 0.000 1.224 291 F CA -0.386 57.745 58.000 0.218 0.000 1.048 291 F CB 1.864 40.919 39.000 0.092 0.000 1.339 291 F HN 0.269 8.895 8.300 0.543 0.000 0.514 300 E N 5.473 125.973 120.200 0.501 0.000 2.452 300 E HA -0.063 nan 4.350 nan 0.000 0.261 300 E C -0.285 176.370 176.600 0.091 0.000 0.987 300 E CA 0.656 57.169 56.400 0.189 0.000 0.926 300 E CB 0.628 30.416 29.700 0.146 0.000 0.934 300 E HN 0.238 8.883 8.360 0.475 0.000 0.452 301 V N 1.603 121.515 119.914 -0.004 0.000 2.435 301 V HA 0.372 nan 4.120 nan 0.000 0.263 301 V C -1.154 174.948 176.094 0.013 0.000 1.087 301 V CA -2.413 59.914 62.300 0.045 0.000 1.253 301 V CB -0.715 31.148 31.823 0.066 0.000 1.462 301 V HN -0.040 8.065 8.190 -0.141 0.000 0.547 302 H N 3.043 122.090 119.070 -0.039 0.000 3.248 302 H HA -0.270 nan 4.556 nan 0.000 0.258 302 H C 0.211 175.528 175.328 -0.018 0.000 0.923 302 H CA 2.115 58.141 56.048 -0.036 0.000 1.416 302 H CB -0.491 29.258 29.762 -0.022 0.000 1.523 302 H HN -0.231 8.070 8.280 0.132 0.059 0.528 303 T N 5.934 120.510 114.554 0.038 0.000 14.013 303 T HA -0.414 nan 4.350 nan 0.000 0.419 303 T C -0.134 174.545 174.700 -0.035 0.000 1.443 303 T CA 1.781 63.894 62.100 0.022 0.000 2.340 303 T CB -1.127 67.776 68.868 0.059 0.000 2.763 303 T HN 0.243 8.438 8.240 -0.074 0.000 0.336 304 A N 1.884 124.696 122.820 -0.014 0.000 2.765 304 A HA -0.376 nan 4.320 nan 0.000 0.286 304 A C -0.966 176.566 177.584 -0.086 0.000 1.457 304 A CA 1.275 53.290 52.037 -0.037 0.000 0.899 304 A CB -1.004 17.977 19.000 -0.032 0.000 0.983 304 A HN -0.004 8.157 8.150 0.018 0.000 0.584 305 Q N -8.366 111.385 119.800 -0.082 0.000 2.501 305 Q HA -0.270 nan 4.340 nan 0.000 0.275 305 Q C -0.897 175.005 176.000 -0.162 0.000 1.074 305 Q CA 0.707 56.447 55.803 -0.106 0.000 0.974 305 Q CB -2.443 26.233 28.738 -0.103 0.000 1.307 305 Q HN 0.267 8.452 8.270 -0.052 0.054 0.513 306 T N 3.345 117.795 114.554 -0.173 0.000 2.754 306 T HA -0.125 nan 4.350 nan 0.000 0.282 306 T C -0.189 174.430 174.700 -0.136 0.000 0.923 306 T CA 1.665 63.627 62.100 -0.230 0.000 1.164 306 T CB -0.258 68.508 68.868 -0.169 0.000 0.873 306 T HN 0.101 8.141 8.240 -0.127 0.124 0.537 307 Q N 7.990 127.694 119.800 -0.159 0.000 2.441 307 Q HA 0.229 nan 4.340 nan 0.000 0.234 307 Q C -0.565 175.362 176.000 -0.122 0.000 1.078 307 Q CA -1.533 54.174 55.803 -0.159 0.000 0.907 307 Q CB -0.524 28.082 28.738 -0.220 0.000 1.269 307 Q HN 0.514 8.661 8.270 -0.205 0.000 0.502 308 T N 5.319 119.850 114.554 -0.038 0.000 2.943 308 T HA 0.351 nan 4.350 nan 0.000 0.284 308 T C -1.643 173.153 174.700 0.161 0.000 1.015 308 T CA -1.679 60.481 62.100 0.100 0.000 1.042 308 T CB 0.873 69.812 68.868 0.119 0.000 1.055 308 T HN 0.197 8.413 8.240 -0.040 0.000 0.500 309 H N 0.399 119.479 119.070 0.018 0.000 3.016 309 H HA 0.075 nan 4.556 nan 0.000 0.289 309 H C -1.912 173.421 175.328 0.009 0.000 1.224 309 H CA -0.771 55.283 56.048 0.010 0.000 1.485 309 H CB -0.135 29.626 29.762 -0.001 0.000 1.999 309 H HN -0.006 8.510 8.280 0.393 0.000 0.511 310 R N 1.241 121.733 120.500 -0.014 0.000 2.553 310 R HA 0.539 nan 4.340 nan 0.000 0.263 310 R C -0.554 175.655 176.300 -0.152 0.000 1.066 310 R CA -0.691 55.358 56.100 -0.085 0.000 1.135 310 R CB 1.345 31.635 30.300 -0.015 0.000 1.148 310 R HN 0.441 8.742 8.270 0.052 0.000 0.558 311 E N -1.039 119.091 120.200 -0.116 0.000 2.292 311 E HA 0.271 nan 4.350 nan 0.000 0.272 311 E C -1.602 174.988 176.600 -0.017 0.000 0.881 311 E CA -1.428 54.917 56.400 -0.092 0.000 0.754 311 E CB 3.114 32.727 29.700 -0.145 0.000 1.201 311 E HN 0.096 8.401 8.360 -0.091 0.000 0.425 312 D N 1.274 121.693 120.400 0.032 0.000 2.383 312 D HA 0.728 nan 4.640 nan 0.000 0.248 312 D C -1.088 175.335 176.300 0.204 0.000 1.170 312 D CA 0.062 54.109 54.000 0.078 0.000 0.977 312 D CB 1.066 41.897 40.800 0.052 0.000 1.120 312 D HN 0.189 8.572 8.370 0.021 0.000 0.481 313 Y N -0.497 119.789 120.300 -0.022 0.000 2.834 313 Y HA 0.018 nan 4.550 nan 0.000 0.243 313 Y C -1.453 174.437 175.900 -0.017 0.000 2.093 313 Y CA -0.261 57.825 58.100 -0.023 0.000 0.995 313 Y CB 2.571 41.015 38.460 -0.026 0.000 2.799 313 Y HN -0.067 8.303 8.280 0.151 0.000 0.352 318 T N -0.263 114.337 114.554 0.077 0.000 2.844 318 T HA 0.623 nan 4.350 nan 0.000 0.274 318 T C -2.461 172.293 174.700 0.090 0.000 0.991 318 T CA -1.294 60.853 62.100 0.079 0.000 0.983 318 T CB 3.173 72.093 68.868 0.086 0.000 1.310 318 T HN -0.394 8.159 8.240 0.108 -0.249 0.596 319 L N -0.612 120.649 121.223 0.063 0.000 2.354 319 L HA 0.717 nan 4.340 nan 0.000 0.269 319 L C -1.955 174.928 176.870 0.022 0.000 1.005 319 L CA -0.947 53.918 54.840 0.042 0.000 0.819 319 L CB 3.822 45.899 42.059 0.030 0.000 1.311 319 L HN -0.239 8.024 8.230 0.055 0.000 0.423 320 R N 2.312 122.803 120.500 -0.015 0.000 2.451 320 R HA 0.619 nan 4.340 nan 0.000 0.307 320 R C -1.660 174.616 176.300 -0.039 0.000 0.965 320 R CA -1.166 54.910 56.100 -0.040 0.000 0.865 320 R CB 2.674 32.898 30.300 -0.128 0.000 1.174 320 R HN 0.801 9.057 8.270 -0.024 0.000 0.455 321 V N 7.972 127.889 119.914 0.005 0.000 2.509 321 V HA 0.461 nan 4.120 nan 0.000 0.284 321 V C -1.594 174.527 176.094 0.045 0.000 1.047 321 V CA -0.463 61.851 62.300 0.023 0.000 0.952 321 V CB 1.232 33.088 31.823 0.055 0.000 0.988 321 V HN 0.335 8.542 8.190 0.028 0.000 0.469 322 V N 7.229 127.178 119.914 0.058 0.000 2.380 322 V HA 0.431 nan 4.120 nan 0.000 0.286 322 V C -1.772 174.450 176.094 0.212 0.000 1.015 322 V CA -1.122 61.243 62.300 0.107 0.000 0.834 322 V CB 1.627 33.465 31.823 0.026 0.000 1.009 322 V HN -0.031 8.187 8.190 0.046 0.000 0.428 323 S N 7.249 123.089 115.700 0.234 0.000 2.457 323 S HA 0.490 nan 4.470 nan 0.000 0.289 323 S C -2.068 172.671 174.600 0.232 0.000 1.163 323 S CA -1.816 56.554 58.200 0.283 0.000 1.078 323 S CB 1.674 65.154 63.200 0.466 0.000 0.987 323 S HN 0.584 9.036 8.310 0.237 0.000 0.482 324 A N 7.181 130.019 122.820 0.029 0.000 2.304 324 A HA 0.753 nan 4.320 nan 0.000 0.314 324 A C -2.854 174.510 177.584 -0.367 0.000 1.187 324 A CA -1.854 50.105 52.037 -0.130 0.000 0.810 324 A CB 2.512 21.445 19.000 -0.111 0.000 1.183 324 A HN 0.493 8.535 8.150 0.004 0.111 0.487 325 L N 3.437 124.284 121.223 -0.628 0.000 2.294 325 L HA 0.664 nan 4.340 nan 0.000 0.283 325 L C -2.823 173.737 176.870 -0.516 0.000 1.015 325 L CA -3.680 50.689 54.840 -0.784 0.000 0.831 325 L CB 3.282 44.433 42.059 -1.513 0.000 1.217 325 L HN 0.557 8.435 8.230 -0.588 0.000 0.420 326 P HA 0.365 nan 4.420 nan 0.000 0.271 326 P C -1.635 175.518 177.300 -0.244 0.000 1.218 326 P CA 0.403 63.343 63.100 -0.267 0.000 0.780 326 P CB 0.468 32.054 31.700 -0.190 0.000 0.901 327 I N 0.491 120.923 120.570 -0.231 0.000 3.145 327 I HA 0.326 nan 4.170 nan 0.000 0.313 327 I C -1.256 174.817 176.117 -0.074 0.000 1.122 327 I CA -2.899 58.314 61.300 -0.144 0.000 0.987 327 I CB 3.193 41.043 38.000 -0.250 0.000 1.236 327 I HN 0.112 8.169 8.210 -0.255 0.000 0.453 328 Q N 1.788 121.622 119.800 0.056 0.000 2.278 328 Q HA 0.202 nan 4.340 nan 0.000 0.257 328 Q C 0.685 176.790 176.000 0.175 0.000 0.928 328 Q CA -1.931 53.945 55.803 0.122 0.000 0.932 328 Q CB 1.290 30.114 28.738 0.144 0.000 1.221 328 Q HN 0.182 8.661 8.270 0.125 -0.134 0.434 329 H N 6.273 125.382 119.070 0.065 0.000 2.266 329 H HA -0.508 nan 4.556 nan 0.000 0.286 329 H C 2.253 177.682 175.328 0.168 0.000 1.102 329 H CA 4.538 60.643 56.048 0.094 0.000 1.182 329 H CB -0.458 29.343 29.762 0.065 0.000 1.345 329 H HN 0.588 9.086 8.280 0.362 0.000 0.485 330 Q N -2.369 117.605 119.800 0.290 0.000 2.152 330 Q HA -0.325 nan 4.340 nan 0.000 0.206 330 Q C 2.268 178.396 176.000 0.214 0.000 0.985 330 Q CA 3.017 58.944 55.803 0.207 0.000 0.863 330 Q CB -1.049 27.770 28.738 0.136 0.000 0.904 330 Q HN 0.403 8.844 8.270 0.284 0.000 0.422 331 D N -0.299 120.248 120.400 0.245 0.000 2.149 331 D HA -0.344 nan 4.640 nan 0.000 0.194 331 D C 1.725 178.251 176.300 0.376 0.000 1.001 331 D CA 3.242 57.409 54.000 0.278 0.000 0.849 331 D CB -0.561 40.452 40.800 0.354 0.000 0.939 331 D HN -0.199 8.202 8.370 0.240 0.114 0.449 332 W N -0.356 121.112 121.300 0.280 0.000 2.378 332 W HA -0.318 nan 4.660 nan 0.000 0.313 332 W C 2.009 178.628 176.519 0.166 0.000 1.197 332 W CA 2.616 60.136 57.345 0.292 0.000 1.304 332 W CB 0.420 29.971 29.460 0.151 0.000 1.148 332 W HN -0.688 7.801 8.180 0.528 0.008 0.494 333 M N -3.519 116.187 119.600 0.177 0.000 2.213 333 M HA -0.316 nan 4.480 nan 0.000 0.263 333 M C 2.559 178.836 176.300 -0.038 0.000 1.062 333 M CA 2.467 57.787 55.300 0.033 0.000 1.105 333 M CB -0.538 32.139 32.600 0.130 0.000 1.385 333 M HN -0.781 7.717 8.290 0.347 0.000 0.417 334 S N -0.209 115.493 115.700 0.003 0.000 2.942 334 S HA -0.066 nan 4.470 nan 0.000 0.244 334 S C 0.326 174.875 174.600 -0.086 0.000 1.011 334 S CA 0.069 58.254 58.200 -0.024 0.000 1.102 334 S CB -1.251 61.955 63.200 0.010 0.000 0.812 334 S HN 0.167 8.500 8.310 0.067 0.017 0.486 335 G N 0.701 109.402 108.800 -0.164 0.000 2.361 335 G HA2 -0.462 nan 3.960 nan 0.000 0.294 335 G HA3 -0.462 nan 3.960 nan 0.000 0.294 335 G C -0.574 174.193 174.900 -0.221 0.000 1.004 335 G CA 0.618 45.584 45.100 -0.223 0.000 0.870 335 G HN -0.520 7.526 8.290 -0.194 0.128 0.510 336 K N -0.939 119.324 120.400 -0.229 0.000 2.230 336 K HA -0.156 nan 4.320 nan 0.000 0.253 336 K C -1.376 174.946 176.600 -0.464 0.000 1.008 336 K CA 0.195 56.282 56.287 -0.333 0.000 0.910 336 K CB 1.001 33.254 32.500 -0.412 0.000 0.994 336 K HN -0.649 7.471 8.250 -0.167 0.030 0.495 337 E N 0.225 120.145 120.200 -0.466 0.000 2.186 337 E HA 0.373 nan 4.350 nan 0.000 0.255 337 E C -0.746 175.678 176.600 -0.294 0.000 0.881 337 E CA -1.494 54.724 56.400 -0.303 0.000 0.752 337 E CB 1.300 30.919 29.700 -0.135 0.000 1.176 337 E HN 0.031 8.148 8.360 -0.405 0.000 0.421 338 F N 6.905 126.985 119.950 0.217 0.000 2.420 338 F HA 0.364 nan 4.527 nan 0.000 0.352 338 F C -1.365 174.588 175.800 0.255 0.000 1.108 338 F CA -0.593 57.602 58.000 0.324 0.000 1.162 338 F CB 0.758 40.031 39.000 0.455 0.000 1.118 338 F HN 0.660 9.100 8.300 0.232 0.000 0.510 339 K N 3.643 124.263 120.400 0.367 0.000 2.208 339 K HA 0.861 nan 4.320 nan 0.000 0.247 339 K C -2.273 174.277 176.600 -0.083 0.000 0.953 339 K CA -2.065 54.314 56.287 0.153 0.000 0.837 339 K CB 4.129 36.724 32.500 0.159 0.000 1.131 339 K HN 0.576 9.098 8.250 0.454 0.000 0.431 340 c N 4.204 122.625 118.600 -0.298 0.000 2.432 340 c HA 0.596 nan 4.570 nan 0.000 0.334 340 c C -2.398 171.498 174.090 -0.324 0.000 1.155 340 c CA -2.212 53.700 56.329 -0.696 0.000 1.335 340 c CB 1.643 43.613 42.510 -0.900 0.000 1.964 340 c HN 0.692 8.825 8.230 -0.163 0.000 0.444 341 K N 8.741 128.999 120.400 -0.236 0.000 2.394 341 K HA 0.732 nan 4.320 nan 0.000 0.260 341 K C -2.325 174.212 176.600 -0.105 0.000 0.967 341 K CA -1.390 54.848 56.287 -0.082 0.000 0.855 341 K CB 2.983 35.546 32.500 0.104 0.000 1.101 341 K HN 1.001 9.052 8.250 -0.332 0.000 0.433 342 V N 2.253 122.114 119.914 -0.089 0.000 2.547 342 V HA 0.869 nan 4.120 nan 0.000 0.299 342 V C -2.507 173.569 176.094 -0.030 0.000 1.040 342 V CA -3.433 58.830 62.300 -0.061 0.000 0.913 342 V CB 1.937 33.727 31.823 -0.055 0.000 0.992 342 V HN 0.936 9.073 8.190 -0.087 0.000 0.449 343 N N 4.699 123.390 118.700 -0.014 0.000 2.396 343 N HA 0.492 nan 4.740 nan 0.000 0.275 343 N C -3.074 172.439 175.510 0.005 0.000 1.218 343 N CA -0.449 52.600 53.050 -0.003 0.000 0.812 343 N CB 4.269 42.759 38.487 0.006 0.000 1.592 343 N HN 0.290 8.662 8.380 -0.013 0.000 0.480 344 N N 0.221 118.925 118.700 0.007 0.000 2.961 344 N HA 0.069 nan 4.740 nan 0.000 0.245 344 N C 0.078 175.594 175.510 0.010 0.000 1.404 344 N CA -0.061 52.996 53.050 0.011 0.000 0.880 344 N CB 2.996 41.490 38.487 0.013 0.000 1.461 344 N HN -0.210 8.173 8.380 0.004 0.000 0.510 345 K N 0.244 120.651 120.400 0.012 0.000 2.074 345 K HA -0.281 nan 4.320 nan 0.000 0.209 345 K C 0.614 177.219 176.600 0.008 0.000 1.048 345 K CA 2.621 58.914 56.287 0.011 0.000 0.926 345 K CB -0.344 32.163 32.500 0.012 0.000 0.713 345 K HN 0.581 8.839 8.250 0.014 0.000 0.444 346 D N -2.598 117.807 120.400 0.009 0.000 2.378 346 D HA -0.129 nan 4.640 nan 0.000 0.227 346 D C 0.091 176.393 176.300 0.004 0.000 1.012 346 D CA 0.860 54.864 54.000 0.007 0.000 0.905 346 D CB 0.198 41.004 40.800 0.009 0.000 0.895 346 D HN -0.485 8.163 8.370 0.010 -0.272 0.532 347 L N 1.482 122.706 121.223 0.002 0.000 2.278 347 L HA 0.221 nan 4.340 nan 0.000 0.287 347 L C -0.549 176.320 176.870 -0.003 0.000 1.072 347 L CA -3.176 51.663 54.840 -0.003 0.000 0.819 347 L CB 0.271 42.327 42.059 -0.005 0.000 1.176 347 L HN -0.532 7.512 8.230 0.004 0.188 0.435 348 P HA -0.074 nan 4.420 nan 0.000 0.217 348 P C -1.229 176.067 177.300 -0.007 0.000 1.150 348 P CA 1.340 64.436 63.100 -0.005 0.000 0.832 348 P CB 0.642 32.338 31.700 -0.007 0.000 0.787 349 A N -1.615 121.198 122.820 -0.011 0.000 2.547 349 A HA 0.517 nan 4.320 nan 0.000 0.297 349 A C -2.788 174.785 177.584 -0.018 0.000 1.056 349 A CA -1.700 50.329 52.037 -0.013 0.000 0.688 349 A CB 1.298 20.287 19.000 -0.017 0.000 1.282 349 A HN -0.293 7.836 8.150 -0.013 0.014 0.400 350 P HA 0.037 nan 4.420 nan 0.000 0.265 350 P C -1.528 175.752 177.300 -0.034 0.000 1.193 350 P CA 0.192 63.281 63.100 -0.019 0.000 0.765 350 P CB 0.375 32.070 31.700 -0.008 0.000 0.823 351 I N 4.126 124.670 120.570 -0.045 0.000 2.336 351 I HA 0.195 nan 4.170 nan 0.000 0.292 351 I C -1.241 174.830 176.117 -0.077 0.000 0.991 351 I CA -0.298 60.962 61.300 -0.065 0.000 1.227 351 I CB 0.945 38.899 38.000 -0.077 0.000 1.366 351 I HN 0.022 8.208 8.210 -0.040 0.000 0.466 352 E N 6.875 127.026 120.200 -0.082 0.000 2.277 352 E HA 0.740 nan 4.350 nan 0.000 0.266 352 E C -1.284 175.255 176.600 -0.101 0.000 0.901 352 E CA -1.890 54.456 56.400 -0.089 0.000 0.782 352 E CB 2.846 32.506 29.700 -0.066 0.000 1.228 352 E HN 0.297 8.610 8.360 -0.079 0.000 0.424 353 R N 0.931 121.364 120.500 -0.111 0.000 2.651 353 R HA 0.436 nan 4.340 nan 0.000 0.278 353 R C -2.100 174.166 176.300 -0.056 0.000 1.010 353 R CA -1.620 54.422 56.100 -0.096 0.000 0.896 353 R CB 4.509 34.737 30.300 -0.121 0.000 1.211 353 R HN 0.787 8.873 8.270 -0.131 0.105 0.456 354 T N -2.350 112.197 114.554 -0.011 0.000 2.893 354 T HA 0.751 nan 4.350 nan 0.000 0.291 354 T C -1.636 173.128 174.700 0.106 0.000 1.028 354 T CA -2.203 59.930 62.100 0.056 0.000 0.995 354 T CB 2.426 71.311 68.868 0.029 0.000 1.051 354 T HN -0.003 8.223 8.240 -0.024 0.000 0.470 358 K N 2.442 122.250 120.400 -0.986 0.000 2.419 358 K HA 0.058 nan 4.320 nan 0.000 0.282 358 K C -1.611 174.822 176.600 -0.279 0.000 1.056 358 K CA -1.089 54.764 56.287 -0.722 0.000 1.035 358 K CB 0.434 32.347 32.500 -0.979 0.000 0.921 358 K HN 0.414 7.943 8.250 -1.203 0.000 0.472 359 P HA -0.040 nan 4.420 nan 0.000 0.260 359 P C -1.706 175.566 177.300 -0.046 0.000 1.185 359 P CA 0.417 63.492 63.100 -0.042 0.000 0.763 359 P CB 0.649 32.362 31.700 0.021 0.000 0.776 360 K N 3.287 123.657 120.400 -0.050 0.000 2.339 360 K HA 0.116 nan 4.320 nan 0.000 0.286 360 K C 0.069 176.665 176.600 -0.007 0.000 1.050 360 K CA 0.113 56.377 56.287 -0.039 0.000 0.956 360 K CB 0.507 32.981 32.500 -0.044 0.000 0.990 360 K HN 0.251 8.470 8.250 -0.052 0.000 0.475 364 V N 0.459 120.425 119.914 0.086 0.000 2.737 364 V HA 0.079 nan 4.120 nan 0.000 0.298 364 V C -1.387 174.788 176.094 0.135 0.000 1.163 364 V CA -0.549 61.820 62.300 0.115 0.000 0.925 364 V CB 1.718 33.581 31.823 0.067 0.000 1.037 364 V HN 0.161 8.396 8.190 0.075 0.000 0.433 365 R N 4.762 125.390 120.500 0.213 0.000 2.575 365 R HA 0.428 nan 4.340 nan 0.000 0.293 365 R C -1.288 175.154 176.300 0.236 0.000 0.983 365 R CA -2.009 54.200 56.100 0.181 0.000 0.887 365 R CB 3.417 33.809 30.300 0.153 0.000 1.184 365 R HN 0.676 9.019 8.270 0.310 0.112 0.445 366 A N 4.002 126.900 122.820 0.131 0.000 2.407 366 A HA 0.184 nan 4.320 nan 0.000 0.248 366 A C -1.831 175.775 177.584 0.037 0.000 1.082 366 A CA -2.506 49.584 52.037 0.087 0.000 0.785 366 A CB -0.549 18.434 19.000 -0.028 0.000 1.020 366 A HN 0.273 8.471 8.150 0.080 0.000 0.489 367 P HA 0.070 nan 4.420 nan 0.000 0.284 367 P C -1.522 175.679 177.300 -0.165 0.000 1.253 367 P CA -0.910 62.122 63.100 -0.113 0.000 0.800 367 P CB 1.054 32.453 31.700 -0.501 0.000 0.961 368 Q N 1.412 121.127 119.800 -0.143 0.000 2.314 368 Q HA 0.146 nan 4.340 nan 0.000 0.257 368 Q C -1.138 174.518 176.000 -0.573 0.000 0.975 368 Q CA -0.840 54.756 55.803 -0.346 0.000 0.933 368 Q CB 0.149 28.761 28.738 -0.210 0.000 1.195 368 Q HN 0.259 8.414 8.270 -0.014 0.106 0.426 369 V N 3.753 123.273 119.914 -0.657 0.000 2.334 369 V HA 0.524 nan 4.120 nan 0.000 0.281 369 V C -1.912 173.835 176.094 -0.579 0.000 1.016 369 V CA -2.046 59.927 62.300 -0.546 0.000 0.832 369 V CB 0.431 32.033 31.823 -0.369 0.000 0.999 369 V HN 0.201 8.049 8.190 -0.569 0.000 0.439 370 Y N 6.038 126.273 120.300 -0.108 0.000 2.562 370 Y HA 0.340 nan 4.550 nan 0.000 0.343 370 Y C -1.410 174.434 175.900 -0.093 0.000 1.025 370 Y CA -2.536 55.510 58.100 -0.089 0.000 1.082 370 Y CB 3.396 41.837 38.460 -0.031 0.000 1.264 370 Y HN 0.358 8.594 8.280 -0.074 0.000 0.478 371 V N -2.647 117.299 119.914 0.053 0.000 2.444 371 V HA 0.651 nan 4.120 nan 0.000 0.294 371 V C -1.168 175.034 176.094 0.179 0.000 1.022 371 V CA -2.704 59.591 62.300 -0.008 0.000 0.850 371 V CB 0.680 32.216 31.823 -0.478 0.000 0.992 371 V HN 0.038 8.258 8.190 0.050 0.000 0.426 372 L N 5.022 126.450 121.223 0.342 0.000 2.309 372 L HA 0.685 nan 4.340 nan 0.000 0.282 372 L C -1.589 175.553 176.870 0.454 0.000 1.036 372 L CA -3.048 52.007 54.840 0.357 0.000 0.806 372 L CB 1.245 43.453 42.059 0.247 0.000 1.220 372 L HN 1.081 9.416 8.230 0.352 0.106 0.429 373 P HA 0.332 nan 4.420 nan 0.000 0.282 373 P C -2.141 175.132 177.300 -0.045 0.000 1.259 373 P CA -2.742 60.447 63.100 0.149 0.000 0.826 373 P CB -0.641 31.258 31.700 0.331 0.000 1.064 374 P HA 0.049 nan 4.420 nan 0.000 0.265 374 P C -1.040 176.203 177.300 -0.094 0.000 1.193 374 P CA -1.065 61.876 63.100 -0.265 0.000 0.765 374 P CB -0.946 30.461 31.700 -0.487 0.000 0.823 378 E N 0.980 121.181 120.200 0.002 0.000 2.379 378 E HA -0.118 nan 4.350 nan 0.000 0.209 378 E C -1.082 175.509 176.600 -0.016 0.000 1.284 378 E CA 0.119 56.516 56.400 -0.005 0.000 1.333 378 E CB -1.289 28.407 29.700 -0.006 0.000 1.307 378 E HN 0.325 8.665 8.360 0.002 0.022 0.441 382 T N -3.645 110.907 114.554 -0.004 0.000 3.250 382 T HA 0.216 nan 4.350 nan 0.000 0.265 382 T C 0.852 175.547 174.700 -0.010 0.000 0.973 382 T CA -0.100 61.998 62.100 -0.003 0.000 1.040 382 T CB 1.609 70.473 68.868 -0.006 0.000 1.167 382 T HN -0.032 8.099 8.240 -0.016 0.099 0.471 383 K N 2.015 122.402 120.400 -0.021 0.000 2.286 383 K HA 0.001 nan 4.320 nan 0.000 0.256 383 K C 0.704 177.288 176.600 -0.027 0.000 0.999 383 K CA 0.249 56.520 56.287 -0.027 0.000 0.908 383 K CB 0.468 32.944 32.500 -0.041 0.000 0.981 383 K HN -0.235 7.999 8.250 -0.026 0.000 0.500 384 K N -0.751 119.633 120.400 -0.027 0.000 2.228 384 K HA -0.182 nan 4.320 nan 0.000 0.202 384 K C -0.193 176.385 176.600 -0.038 0.000 1.051 384 K CA 1.597 57.870 56.287 -0.022 0.000 0.960 384 K CB 0.353 32.843 32.500 -0.017 0.000 0.743 384 K HN 0.239 8.473 8.250 -0.027 0.000 0.458 385 Q N -2.168 117.596 119.800 -0.060 0.000 2.235 385 Q HA 0.522 nan 4.340 nan 0.000 0.256 385 Q C -0.723 175.197 176.000 -0.132 0.000 0.951 385 Q CA -0.706 55.040 55.803 -0.094 0.000 0.890 385 Q CB 2.748 31.431 28.738 -0.093 0.000 1.279 385 Q HN -0.642 7.562 8.270 -0.056 0.032 0.444 386 V N -5.651 114.141 119.914 -0.204 0.000 3.074 386 V HA 0.722 nan 4.120 nan 0.000 0.314 386 V C -1.196 174.691 176.094 -0.346 0.000 1.117 386 V CA -2.770 59.356 62.300 -0.290 0.000 1.014 386 V CB 3.607 35.171 31.823 -0.431 0.000 1.057 386 V HN 0.757 8.713 8.190 -0.217 0.104 0.438 387 T N 3.239 117.580 114.554 -0.355 0.000 2.864 387 T HA 0.581 nan 4.350 nan 0.000 0.310 387 T C -0.101 174.389 174.700 -0.350 0.000 1.040 387 T CA -0.126 61.783 62.100 -0.319 0.000 0.977 387 T CB 0.011 68.761 68.868 -0.196 0.000 0.976 387 T HN -0.190 8.046 8.240 -0.342 -0.201 0.459 388 L N 7.783 128.748 121.223 -0.430 0.000 2.326 388 L HA 0.445 nan 4.340 nan 0.000 0.278 388 L C -1.011 175.853 176.870 -0.009 0.000 1.092 388 L CA -0.582 54.073 54.840 -0.308 0.000 0.810 388 L CB 0.911 42.642 42.059 -0.547 0.000 1.153 388 L HN 0.978 8.905 8.230 -0.504 0.000 0.439 389 T N 4.601 119.309 114.554 0.257 0.000 2.812 389 T HA 0.461 nan 4.350 nan 0.000 0.282 389 T C -2.210 172.807 174.700 0.529 0.000 0.990 389 T CA -0.228 62.098 62.100 0.377 0.000 0.960 389 T CB 1.324 70.347 68.868 0.259 0.000 0.948 389 T HN 0.282 8.694 8.240 0.288 0.000 0.438 390 c N 8.316 127.243 118.600 0.545 0.000 2.298 390 c HA 0.882 nan 4.570 nan 0.000 0.323 390 c C -1.643 172.560 174.090 0.188 0.000 1.284 390 c CA -2.307 54.166 56.329 0.241 0.000 1.577 390 c CB 0.711 43.150 42.510 -0.118 0.000 2.249 390 c HN 0.814 9.300 8.230 0.601 0.105 0.497 391 M N 10.017 129.691 119.600 0.125 0.000 2.180 391 M HA 0.620 nan 4.480 nan 0.000 0.350 391 M C -2.353 173.912 176.300 -0.058 0.000 1.125 391 M CA -0.510 54.758 55.300 -0.053 0.000 1.031 391 M CB 2.919 35.572 32.600 0.087 0.000 1.623 391 M HN 0.865 9.245 8.290 0.150 0.000 0.451 392 V N 7.660 127.495 119.914 -0.132 0.000 2.444 392 V HA 0.696 nan 4.120 nan 0.000 0.294 392 V C -1.466 174.740 176.094 0.187 0.000 1.022 392 V CA -1.387 60.877 62.300 -0.060 0.000 0.850 392 V CB 1.422 33.133 31.823 -0.187 0.000 0.992 392 V HN 0.603 8.639 8.190 -0.257 0.000 0.426 393 T N 2.100 116.788 114.554 0.223 0.000 2.864 393 T HA 0.662 nan 4.350 nan 0.000 0.289 393 T C -1.097 173.810 174.700 0.344 0.000 1.082 393 T CA -2.021 60.272 62.100 0.322 0.000 1.009 393 T CB 3.058 72.055 68.868 0.214 0.000 1.234 393 T HN 0.751 9.041 8.240 0.083 0.000 0.526 394 D N 1.077 121.596 120.400 0.198 0.000 3.091 394 D HA -0.435 nan 4.640 nan 0.000 0.215 394 D C -1.388 175.035 176.300 0.205 0.000 1.214 394 D CA 1.996 56.066 54.000 0.117 0.000 0.870 394 D CB -2.061 38.792 40.800 0.088 0.000 0.874 394 D HN 0.409 8.870 8.370 0.152 0.000 0.393 395 F N -7.491 112.488 119.950 0.049 0.000 2.619 395 F HA 0.467 nan 4.527 nan 0.000 0.308 395 F C -2.362 173.530 175.800 0.152 0.000 1.097 395 F CA -2.156 55.850 58.000 0.011 0.000 0.953 395 F CB 3.156 42.017 39.000 -0.232 0.000 1.287 395 F HN -0.636 7.609 8.300 -0.229 -0.082 0.446 396 M N -0.300 119.523 119.600 0.372 0.000 2.433 396 M HA 0.525 nan 4.480 nan 0.000 0.290 396 M C -2.620 173.955 176.300 0.459 0.000 1.173 396 M CA -2.342 53.170 55.300 0.354 0.000 0.905 396 M CB 4.461 37.198 32.600 0.228 0.000 1.692 396 M HN 0.039 8.653 8.290 0.438 -0.061 0.462 397 P HA 0.276 nan 4.420 nan 0.000 0.297 397 P C -0.926 176.477 177.300 0.173 0.000 1.307 397 P CA -0.844 62.402 63.100 0.244 0.000 0.773 397 P CB 0.379 32.164 31.700 0.143 0.000 1.265 398 E N -1.137 118.933 120.200 -0.217 0.000 2.068 398 E HA -0.284 nan 4.350 nan 0.000 0.207 398 E C -0.312 176.277 176.600 -0.018 0.000 1.032 398 E CA 1.869 57.940 56.400 -0.548 0.000 0.839 398 E CB -0.141 29.229 29.700 -0.549 0.000 0.758 398 E HN 0.149 8.415 8.360 -0.157 0.000 0.457 399 D N 0.379 120.822 120.400 0.071 0.000 2.662 399 D HA -0.152 nan 4.640 nan 0.000 0.237 399 D C -1.086 175.373 176.300 0.265 0.000 1.154 399 D CA 1.370 55.458 54.000 0.146 0.000 0.861 399 D CB -0.075 40.804 40.800 0.132 0.000 1.146 399 D HN -0.013 8.376 8.370 0.032 0.000 0.518 400 I N 2.264 122.954 120.570 0.200 0.000 3.229 400 I HA 0.440 nan 4.170 nan 0.000 0.313 400 I C -2.451 173.763 176.117 0.161 0.000 1.317 400 I CA -1.007 60.395 61.300 0.170 0.000 0.940 400 I CB 4.031 42.003 38.000 -0.046 0.000 1.315 400 I HN -0.596 7.703 8.210 0.148 0.000 0.484 401 Y N 3.011 123.293 120.300 -0.028 0.000 2.313 401 Y HA 0.307 nan 4.550 nan 0.000 0.320 401 Y C -3.160 172.704 175.900 -0.060 0.000 1.171 401 Y CA -0.554 57.534 58.100 -0.021 0.000 1.093 401 Y CB 2.954 41.411 38.460 -0.005 0.000 1.224 401 Y HN -0.281 8.075 8.280 0.127 0.000 0.421 406 W N -1.225 119.596 121.300 -0.798 0.000 2.627 406 W HA 0.512 nan 4.660 nan 0.000 0.339 406 W C -0.445 176.023 176.519 -0.086 0.000 1.058 406 W CA -0.687 56.475 57.345 -0.305 0.000 1.223 406 W CB 3.043 32.380 29.460 -0.205 0.000 1.389 406 W HN 0.278 7.843 8.180 -1.025 0.000 0.541 407 T N -0.919 113.826 114.554 0.319 0.000 2.903 407 T HA 0.677 nan 4.350 nan 0.000 0.299 407 T C -2.251 172.585 174.700 0.228 0.000 1.093 407 T CA -1.953 60.281 62.100 0.224 0.000 1.002 407 T CB 2.877 71.820 68.868 0.125 0.000 1.127 407 T HN 0.950 9.325 8.240 0.392 0.101 0.488 415 T N 4.616 119.238 114.554 0.114 0.000 2.793 415 T HA -0.117 nan 4.350 nan 0.000 0.289 415 T C -0.182 174.641 174.700 0.205 0.000 0.956 415 T CA 0.845 63.041 62.100 0.160 0.000 1.177 415 T CB -0.301 68.670 68.868 0.171 0.000 0.897 415 T HN 0.241 8.539 8.240 0.097 0.000 0.533 416 E N 7.853 128.209 120.200 0.259 0.000 2.398 416 E HA -0.105 nan 4.350 nan 0.000 0.263 416 E C -0.809 176.014 176.600 0.372 0.000 1.046 416 E CA -0.122 56.464 56.400 0.311 0.000 0.908 416 E CB 0.736 30.674 29.700 0.397 0.000 0.963 416 E HN -0.022 8.387 8.360 0.250 0.101 0.431 417 L N 2.202 123.579 121.223 0.258 0.000 2.365 417 L HA 0.094 nan 4.340 nan 0.000 0.267 417 L C -0.094 176.855 176.870 0.133 0.000 1.033 417 L CA -0.744 54.201 54.840 0.175 0.000 0.802 417 L CB 0.005 42.119 42.059 0.092 0.000 1.267 417 L HN 0.052 8.412 8.230 0.218 0.000 0.457 418 N N -4.085 114.621 118.700 0.010 0.000 2.783 418 N HA -0.309 nan 4.740 nan 0.000 0.247 418 N C -1.876 173.618 175.510 -0.026 0.000 1.089 418 N CA 0.996 54.021 53.050 -0.041 0.000 0.690 418 N CB -2.097 36.367 38.487 -0.038 0.000 0.991 418 N HN 0.404 8.760 8.380 -0.041 0.000 0.552 419 Y N -6.993 113.296 120.300 -0.018 0.000 2.499 419 Y HA 0.728 nan 4.550 nan 0.000 0.347 419 Y C -1.674 174.259 175.900 0.054 0.000 0.987 419 Y CA -3.333 54.764 58.100 -0.005 0.000 1.044 419 Y CB 2.378 40.928 38.460 0.150 0.000 1.245 419 Y HN -0.781 7.303 8.280 -0.327 0.000 0.461 420 K N 1.338 121.810 120.400 0.120 0.000 2.371 420 K HA 0.413 nan 4.320 nan 0.000 0.251 420 K C -1.810 174.904 176.600 0.190 0.000 0.934 420 K CA -2.018 54.292 56.287 0.038 0.000 0.798 420 K CB 3.960 36.457 32.500 -0.006 0.000 1.204 420 K HN 0.624 8.899 8.250 0.216 0.105 0.427 421 N N 1.784 120.571 118.700 0.145 0.000 2.362 421 N HA 0.544 nan 4.740 nan 0.000 0.298 421 N C -0.410 175.161 175.510 0.101 0.000 1.048 421 N CA -0.474 52.672 53.050 0.161 0.000 0.858 421 N CB 2.758 41.331 38.487 0.144 0.000 1.218 421 N HN 0.162 8.582 8.380 0.066 0.000 0.488 422 T N 0.296 114.921 114.554 0.118 0.000 2.828 422 T HA 0.110 nan 4.350 nan 0.000 0.290 422 T C -0.439 174.289 174.700 0.048 0.000 1.019 422 T CA -0.622 61.527 62.100 0.082 0.000 1.031 422 T CB 0.814 69.751 68.868 0.115 0.000 1.001 422 T HN 0.271 8.608 8.240 0.161 0.000 0.531 423 E N 0.600 120.812 120.200 0.021 0.000 2.349 423 E HA 0.243 nan 4.350 nan 0.000 0.265 423 E C -2.000 174.580 176.600 -0.033 0.000 1.064 423 E CA -2.235 54.169 56.400 0.007 0.000 0.886 423 E CB 0.137 29.842 29.700 0.009 0.000 1.036 423 E HN 0.133 8.506 8.360 0.020 0.000 0.413 424 P HA 0.018 nan 4.420 nan 0.000 0.271 424 P C -1.455 175.801 177.300 -0.075 0.000 1.220 424 P CA 0.076 63.135 63.100 -0.068 0.000 0.768 424 P CB 0.341 32.014 31.700 -0.045 0.000 0.848 425 V N 4.977 124.721 119.914 -0.283 0.000 2.581 425 V HA 0.202 nan 4.120 nan 0.000 0.303 425 V C -0.812 175.304 176.094 0.037 0.000 1.041 425 V CA -1.526 60.661 62.300 -0.189 0.000 0.907 425 V CB 3.199 34.749 31.823 -0.455 0.000 0.994 425 V HN 0.646 8.477 8.190 -0.599 0.000 0.442 426 L N 4.960 126.211 121.223 0.046 0.000 2.342 426 L HA 0.146 nan 4.340 nan 0.000 0.285 426 L C -0.307 176.552 176.870 -0.018 0.000 1.095 426 L CA -0.598 54.073 54.840 -0.281 0.000 0.843 426 L CB -0.378 41.499 42.059 -0.303 0.000 1.201 426 L HN -0.043 8.242 8.230 0.092 0.000 0.445 427 D N 6.779 127.186 120.400 0.012 0.000 2.372 427 D HA 0.047 nan 4.640 nan 0.000 0.243 427 D C -0.322 175.929 176.300 -0.082 0.000 1.297 427 D CA 0.218 54.218 54.000 -0.001 0.000 0.958 427 D CB 1.641 42.402 40.800 -0.064 0.000 1.114 427 D HN 0.460 8.771 8.370 -0.099 0.000 0.496 434 S N 0.670 116.232 115.700 -0.230 0.000 2.693 434 S HA 0.295 nan 4.470 nan 0.000 0.276 434 S C -1.005 173.334 174.600 -0.434 0.000 1.192 434 S CA -0.661 57.395 58.200 -0.239 0.000 0.994 434 S CB 2.134 65.274 63.200 -0.100 0.000 1.012 434 S HN -0.702 7.598 8.310 -0.168 -0.091 0.550 435 Y N -1.896 118.133 120.300 -0.452 0.000 2.528 435 Y HA 0.760 nan 4.550 nan 0.000 0.335 435 Y C -0.751 174.788 175.900 -0.602 0.000 1.093 435 Y CA -0.916 56.821 58.100 -0.604 0.000 1.134 435 Y CB 3.327 41.205 38.460 -0.971 0.000 1.253 435 Y HN -0.033 8.071 8.280 -0.393 -0.060 0.478 436 F N -3.147 116.697 119.950 -0.176 0.000 2.664 436 F HA 0.932 nan 4.527 nan 0.000 0.317 436 F C -2.703 173.199 175.800 0.169 0.000 1.108 436 F CA -2.393 55.650 58.000 0.072 0.000 0.957 436 F CB 4.218 43.218 39.000 -0.001 0.000 1.365 436 F HN 0.567 8.831 8.300 -0.060 0.000 0.475 437 M N -5.906 113.706 119.600 0.019 0.000 2.860 437 M HA 0.409 nan 4.480 nan 0.000 0.270 437 M C -2.808 173.470 176.300 -0.036 0.000 0.988 437 M CA 0.512 55.778 55.300 -0.056 0.000 0.807 437 M CB 2.939 35.556 32.600 0.028 0.000 1.708 437 M HN 0.669 9.044 8.290 0.143 0.000 0.558 438 Y N -1.678 118.689 120.300 0.111 0.000 2.587 438 Y HA 0.730 nan 4.550 nan 0.000 0.337 438 Y C -1.356 174.626 175.900 0.137 0.000 1.065 438 Y CA -1.624 56.561 58.100 0.141 0.000 1.126 438 Y CB 3.487 42.047 38.460 0.166 0.000 1.279 438 Y HN 0.568 9.075 8.280 0.378 0.000 0.489 439 S N -0.444 115.483 115.700 0.379 0.000 2.756 439 S HA 0.486 nan 4.470 nan 0.000 0.303 439 S C -1.808 173.133 174.600 0.570 0.000 1.135 439 S CA -1.479 56.973 58.200 0.420 0.000 1.066 439 S CB 1.257 64.651 63.200 0.323 0.000 1.008 439 S HN 0.464 9.023 8.310 0.414 0.000 0.482 440 K N 8.214 128.842 120.400 0.380 0.000 2.172 440 K HA 0.685 nan 4.320 nan 0.000 0.276 440 K C -2.539 174.083 176.600 0.038 0.000 1.013 440 K CA -0.507 55.895 56.287 0.192 0.000 0.913 440 K CB 2.490 35.038 32.500 0.081 0.000 1.055 440 K HN 0.712 9.153 8.250 0.320 0.000 0.461 441 L N 4.808 125.865 121.223 -0.276 0.000 2.409 441 L HA 0.562 nan 4.340 nan 0.000 0.272 441 L C -2.578 174.017 176.870 -0.457 0.000 0.980 441 L CA -0.880 53.620 54.840 -0.567 0.000 0.826 441 L CB 3.677 44.869 42.059 -1.444 0.000 1.268 441 L HN 0.863 8.948 8.230 -0.241 0.000 0.407 442 R N 6.261 126.568 120.500 -0.323 0.000 2.294 442 R HA 0.797 nan 4.340 nan 0.000 0.319 442 R C -0.766 175.360 176.300 -0.290 0.000 0.984 442 R CA -1.581 54.356 56.100 -0.273 0.000 0.861 442 R CB 0.796 30.993 30.300 -0.171 0.000 1.104 442 R HN -0.220 7.896 8.270 -0.257 0.000 0.451 443 V N -1.060 118.666 119.914 -0.313 0.000 3.114 443 V HA 0.444 nan 4.120 nan 0.000 0.308 443 V C -1.664 174.334 176.094 -0.160 0.000 1.168 443 V CA -2.797 59.346 62.300 -0.261 0.000 1.015 443 V CB 4.071 35.631 31.823 -0.439 0.000 1.050 443 V HN 0.655 8.648 8.190 -0.327 0.000 0.433 444 E N 1.892 122.050 120.200 -0.071 0.000 2.220 444 E HA -0.051 nan 4.350 nan 0.000 0.272 444 E C 0.680 177.289 176.600 0.014 0.000 1.099 444 E CA -0.857 55.529 56.400 -0.024 0.000 0.907 444 E CB -0.998 28.706 29.700 0.007 0.000 1.022 444 E HN 0.256 8.586 8.360 -0.050 0.000 0.428 445 K N 7.218 127.623 120.400 0.009 0.000 2.184 445 K HA -0.586 nan 4.320 nan 0.000 0.210 445 K C 1.354 178.030 176.600 0.127 0.000 1.048 445 K CA 3.947 60.279 56.287 0.075 0.000 0.931 445 K CB -0.175 32.355 32.500 0.051 0.000 0.718 445 K HN 0.701 8.828 8.250 -0.025 0.108 0.465 446 K N -3.655 116.794 120.400 0.081 0.000 2.020 446 K HA -0.387 nan 4.320 nan 0.000 0.212 446 K C 2.299 178.960 176.600 0.101 0.000 1.050 446 K CA 2.976 59.308 56.287 0.074 0.000 0.929 446 K CB -1.003 31.527 32.500 0.051 0.000 0.714 446 K HN 0.103 8.357 8.250 0.056 0.029 0.443 447 N N -2.429 116.353 118.700 0.136 0.000 2.289 447 N HA -0.323 nan 4.740 nan 0.000 0.184 447 N C 0.387 176.056 175.510 0.266 0.000 1.016 447 N CA 2.584 55.754 53.050 0.200 0.000 0.872 447 N CB -0.290 38.363 38.487 0.277 0.000 0.973 447 N HN -0.158 8.293 8.380 0.119 0.000 0.433 448 W N -0.451 120.858 121.300 0.016 0.000 2.413 448 W HA -0.128 nan 4.660 nan 0.000 0.315 448 W C 2.245 178.747 176.519 -0.028 0.000 1.186 448 W CA 1.706 59.030 57.345 -0.034 0.000 1.326 448 W CB 1.309 30.699 29.460 -0.116 0.000 1.153 448 W HN -0.626 7.587 8.180 0.309 0.152 0.489 449 V N -4.541 115.309 119.914 -0.107 0.000 2.626 449 V HA -0.323 nan 4.120 nan 0.000 0.252 449 V C 2.277 178.273 176.094 -0.164 0.000 1.067 449 V CA 3.099 65.260 62.300 -0.231 0.000 1.081 449 V CB -1.261 30.516 31.823 -0.077 0.000 0.686 449 V HN -0.422 7.839 8.190 0.119 0.000 0.468 450 E N -0.867 119.291 120.200 -0.071 0.000 2.511 450 E HA -0.067 nan 4.350 nan 0.000 0.196 450 E C -0.156 176.408 176.600 -0.061 0.000 1.066 450 E CA -0.629 55.743 56.400 -0.046 0.000 0.871 450 E CB -0.055 29.644 29.700 -0.002 0.000 0.863 450 E HN -0.321 8.008 8.360 -0.017 0.021 0.520 451 R N -1.851 118.585 120.500 -0.107 0.000 1.383 451 R HA -0.415 nan 4.340 nan 0.000 0.410 451 R C -1.699 174.596 176.300 -0.008 0.000 1.316 451 R CA 0.521 56.559 56.100 -0.102 0.000 1.123 451 R CB -0.801 29.437 30.300 -0.104 0.000 3.323 451 R HN -0.476 7.503 8.270 -0.155 0.198 0.492 452 N N 2.195 120.928 118.700 0.055 0.000 2.455 452 N HA 0.328 nan 4.740 nan 0.000 0.278 452 N C -0.620 174.901 175.510 0.019 0.000 1.291 452 N CA -1.493 51.567 53.050 0.018 0.000 0.780 452 N CB 2.938 41.432 38.487 0.012 0.000 1.520 452 N HN 0.184 8.615 8.380 0.086 0.000 0.486 453 S N 3.233 118.873 115.700 -0.100 0.000 4.183 453 S HA 0.113 nan 4.470 nan 0.000 0.195 453 S C -0.700 173.873 174.600 -0.045 0.000 1.421 453 S CA -0.477 57.709 58.200 -0.025 0.000 0.920 453 S CB -1.294 61.888 63.200 -0.029 0.000 1.525 453 S HN 0.492 8.709 8.310 -0.155 0.000 0.447 454 Y N 4.613 125.111 120.300 0.331 0.000 2.327 454 Y HA 0.155 nan 4.550 nan 0.000 0.336 454 Y C -1.567 174.657 175.900 0.541 0.000 1.035 454 Y CA 0.463 58.833 58.100 0.451 0.000 1.165 454 Y CB 0.492 39.240 38.460 0.480 0.000 1.181 454 Y HN -0.491 7.978 8.280 0.404 0.053 0.494 455 S N 1.837 117.883 115.700 0.576 0.000 2.541 455 S HA 0.508 nan 4.470 nan 0.000 0.280 455 S C -2.216 172.318 174.600 -0.110 0.000 1.112 455 S CA -1.198 57.138 58.200 0.227 0.000 0.925 455 S CB 3.501 66.758 63.200 0.096 0.000 1.067 455 S HN 0.710 9.374 8.310 0.590 0.000 0.479 456 c N 4.826 123.081 118.600 -0.574 0.000 2.415 456 c HA 0.537 nan 4.570 nan 0.000 0.369 456 c C -1.627 172.169 174.090 -0.489 0.000 1.279 456 c CA -1.588 54.147 56.329 -0.990 0.000 1.886 456 c CB -0.009 41.864 42.510 -1.062 0.000 2.468 456 c HN 0.346 8.320 8.230 -0.427 0.000 0.553 457 S N 8.039 123.503 115.700 -0.393 0.000 2.594 457 S HA 0.551 nan 4.470 nan 0.000 0.322 457 S C -1.473 173.057 174.600 -0.116 0.000 1.085 457 S CA -0.972 57.138 58.200 -0.150 0.000 1.116 457 S CB 0.944 64.150 63.200 0.010 0.000 0.979 457 S HN 0.815 8.714 8.310 -0.508 0.105 0.465 458 V N 7.312 127.163 119.914 -0.105 0.000 2.713 458 V HA 0.688 nan 4.120 nan 0.000 0.307 458 V C -1.618 174.537 176.094 0.100 0.000 1.052 458 V CA -1.019 61.236 62.300 -0.075 0.000 0.967 458 V CB 2.407 34.109 31.823 -0.202 0.000 1.019 458 V HN -0.210 7.894 8.190 -0.142 0.000 0.459 459 V N 4.782 124.780 119.914 0.140 0.000 2.569 459 V HA 0.469 nan 4.120 nan 0.000 0.301 459 V C -2.333 173.855 176.094 0.157 0.000 1.044 459 V CA -0.859 61.551 62.300 0.183 0.000 0.874 459 V CB 2.186 34.117 31.823 0.180 0.000 1.002 459 V HN 0.350 8.610 8.190 0.117 0.000 0.424 460 H N 6.260 125.324 119.070 -0.010 0.000 3.046 460 H HA 0.315 nan 4.556 nan 0.000 0.363 460 H C -0.111 175.153 175.328 -0.106 0.000 1.203 460 H CA -0.591 55.416 56.048 -0.068 0.000 1.169 460 H CB 3.682 33.369 29.762 -0.126 0.000 1.851 460 H HN -0.421 7.963 8.280 0.172 0.000 0.546 461 E N 5.496 125.291 120.200 -0.675 0.000 2.160 461 E HA -0.393 nan 4.350 nan 0.000 0.195 461 E C 1.190 177.627 176.600 -0.272 0.000 0.991 461 E CA 2.737 58.723 56.400 -0.691 0.000 0.810 461 E CB -0.306 29.062 29.700 -0.552 0.000 0.742 461 E HN 0.634 8.490 8.360 -0.840 0.000 0.466 462 G N -2.364 106.329 108.800 -0.179 0.000 2.848 462 G HA2 -0.145 nan 3.960 nan 0.000 0.208 462 G HA3 -0.145 nan 3.960 nan 0.000 0.208 462 G C -0.293 174.651 174.900 0.073 0.000 1.152 462 G CA -0.161 44.979 45.100 0.067 0.000 0.789 462 G HN -0.565 7.405 8.290 -0.504 0.017 0.531 463 L N -0.967 120.330 121.223 0.123 0.000 2.357 463 L HA 0.141 nan 4.340 nan 0.000 0.273 463 L C 0.122 177.036 176.870 0.074 0.000 1.080 463 L CA -0.825 54.032 54.840 0.027 0.000 0.803 463 L CB 1.500 43.598 42.059 0.064 0.000 1.174 463 L HN -0.662 7.592 8.230 0.161 0.072 0.443 464 H N 2.335 121.443 119.070 0.063 0.000 3.091 464 H HA -0.130 nan 4.556 nan 0.000 0.289 464 H C 0.583 175.902 175.328 -0.015 0.000 0.995 464 H CA 1.791 57.846 56.048 0.011 0.000 1.461 464 H CB -0.491 29.266 29.762 -0.008 0.000 1.510 464 H HN 0.436 8.563 8.280 -0.255 0.000 0.546 465 N N 2.403 121.110 118.700 0.013 0.000 2.878 465 N HA -0.346 nan 4.740 nan 0.000 0.247 465 N C -1.150 174.361 175.510 0.001 0.000 1.021 465 N CA 0.997 53.993 53.050 -0.091 0.000 0.873 465 N CB -1.025 37.467 38.487 0.008 0.000 1.128 465 N HN 0.699 9.062 8.380 -0.029 0.000 0.571 466 H N -7.654 111.468 119.070 0.087 0.000 2.776 466 H HA -0.522 nan 4.556 nan 0.000 0.300 466 H C -1.586 173.831 175.328 0.147 0.000 1.161 466 H CA 0.868 56.965 56.048 0.081 0.000 1.147 466 H CB -1.817 27.977 29.762 0.054 0.000 1.366 466 H HN 0.110 8.296 8.280 0.146 0.182 0.397 467 H N -2.488 116.643 119.070 0.102 0.000 3.278 467 H HA 0.263 nan 4.556 nan 0.000 0.326 467 H C -2.054 173.278 175.328 0.005 0.000 1.113 467 H CA 0.199 56.274 56.048 0.045 0.000 1.553 467 H CB 1.659 31.444 29.762 0.037 0.000 1.997 467 H HN -0.755 7.618 8.280 0.191 0.021 0.456 468 T N 5.791 120.151 114.554 -0.324 0.000 2.950 468 T HA 0.434 nan 4.350 nan 0.000 0.288 468 T C -1.990 172.434 174.700 -0.460 0.000 1.035 468 T CA -1.356 60.512 62.100 -0.388 0.000 1.028 468 T CB 1.539 70.272 68.868 -0.224 0.000 1.109 468 T HN 0.223 8.388 8.240 -0.126 0.000 0.514 469 T N 4.567 118.912 114.554 -0.349 0.000 3.186 469 T HA 0.224 nan 4.350 nan 0.000 0.320 469 T C -1.683 172.902 174.700 -0.191 0.000 0.955 469 T CA 0.055 62.005 62.100 -0.251 0.000 1.030 469 T CB 0.888 69.632 68.868 -0.206 0.000 1.013 469 T HN -0.050 8.015 8.240 -0.292 0.000 0.454 470 K N 6.994 127.266 120.400 -0.214 0.000 2.123 470 K HA 0.484 nan 4.320 nan 0.000 0.259 470 K C -1.619 174.862 176.600 -0.198 0.000 0.960 470 K CA -1.761 54.403 56.287 -0.204 0.000 0.872 470 K CB 2.583 34.936 32.500 -0.246 0.000 1.079 470 K HN 0.099 8.197 8.250 -0.253 0.000 0.440 471 S N -0.732 114.866 115.700 -0.170 0.000 2.776 471 S HA 0.533 nan 4.470 nan 0.000 0.292 471 S C -1.091 173.395 174.600 -0.189 0.000 1.187 471 S CA -1.368 56.753 58.200 -0.132 0.000 0.834 471 S CB 2.677 65.907 63.200 0.051 0.000 1.199 471 S HN -0.076 8.149 8.310 -0.142 0.000 0.514 472 F N 0.447 120.509 119.950 0.186 0.000 2.391 472 F HA 0.176 nan 4.527 nan 0.000 0.359 472 F C 0.340 176.194 175.800 0.091 0.000 1.122 472 F CA -0.730 57.373 58.000 0.171 0.000 1.120 472 F CB 0.704 39.849 39.000 0.241 0.000 1.142 472 F HN 0.420 8.959 8.300 0.399 0.000 0.483 473 S N 5.982 121.807 115.700 0.209 0.000 3.455 473 S HA -0.068 nan 4.470 nan 0.000 0.288 473 S C -0.637 174.029 174.600 0.110 0.000 1.231 473 S CA 0.785 59.059 58.200 0.124 0.000 1.031 473 S CB -0.294 62.959 63.200 0.088 0.000 1.570 473 S HN 0.499 8.923 8.310 0.190 0.000 0.519 474 R N 0.000 120.552 120.500 0.087 0.000 2.786 474 R HA 0.000 nan 4.340 nan 0.000 0.208 474 R CA 0.000 56.106 56.100 0.010 0.000 0.921 474 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 474 R HN 0.000 8.323 8.270 0.101 0.008 0.535