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 3e2y_1_B DATA FIRST_RESID 42 DATA SEQUENCE NAKRIEGLDS NVWVEFTKLA ADPSVVNLGQ GFPDISPPSY VKEELSKAAF DATA SEQUENCE IDNMNQYTRG FGHPALVKAL SCLYGKIYQR QIDPNEEILV AVGAYGSLFN DATA SEQUENCE SIQGLVDPGD EVIIMVPFYD CYEPMVRMAG AVPVFIPLRS KPTDGMKWTS DATA SEQUENCE SDWTFDPREL ESKFSSKTKA IILNTPHNPL GKVYTRQELQ VIADLCVKHD DATA SEQUENCE TLCISDEVYE WLVYTGHTHV KIATLPGMWE RTITIGSAGK TFSVTGWKLG DATA SEQUENCE WSIGPAHLIK HLQTVQQNSF YTCATPLQAA LAEAFWIDIK RMDDPECYFN DATA SEQUENCE SLPKELEVKR DRMVRLLNSV GLKPIVPDGG YFIIADVSSL GADLSDMNSD DATA SEQUENCE EPYDYKFVKW MTKHKKLTAI PVSAFCDSKS KPHFEKLVRF CFIKKDSTLD DATA SEQUENCE AAEEIFRAWN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 42 N HA 0.000 nan 4.740 nan 0.000 0.220 42 N C 0.000 175.520 175.510 0.016 0.000 1.280 42 N CA 0.000 53.060 53.050 0.016 0.000 0.885 42 N CB 0.000 38.498 38.487 0.018 0.000 1.341 43 A N 1.332 124.165 122.820 0.020 0.000 2.520 43 A HA 0.160 4.479 4.320 -0.002 0.000 0.235 43 A C 1.140 178.736 177.584 0.020 0.000 1.065 43 A CA 0.060 52.109 52.037 0.020 0.000 0.764 43 A CB 0.145 19.160 19.000 0.025 0.000 1.002 43 A HN 0.838 nan 8.150 nan 0.000 0.502 44 K N 0.528 120.937 120.400 0.016 0.000 2.113 44 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 44 K C 2.209 178.820 176.600 0.018 0.000 1.047 44 K CA 2.226 58.521 56.287 0.014 0.000 0.928 44 K CB -0.151 32.354 32.500 0.008 0.000 0.716 44 K HN 0.829 nan 8.250 nan 0.000 0.446 45 R N 0.942 121.456 120.500 0.024 0.000 2.152 45 R HA -0.087 4.253 4.340 -0.002 0.000 0.232 45 R C 1.633 177.960 176.300 0.044 0.000 1.117 45 R CA 1.723 57.842 56.100 0.031 0.000 0.981 45 R CB -0.616 29.705 30.300 0.036 0.000 0.870 45 R HN 0.394 nan 8.270 nan 0.000 0.451 46 I N -1.244 119.352 120.570 0.044 0.000 3.941 46 I HA 0.293 4.463 4.170 -0.002 0.000 0.335 46 I C -0.240 175.899 176.117 0.037 0.000 1.402 46 I CA -0.830 60.500 61.300 0.050 0.000 1.112 46 I CB 0.155 38.188 38.000 0.056 0.000 1.043 46 I HN -0.125 nan 8.210 nan 0.000 0.395 47 E N 2.748 122.965 120.200 0.028 0.000 2.585 47 E HA 0.219 4.568 4.350 -0.002 0.000 0.252 47 E C 1.412 178.025 176.600 0.021 0.000 0.981 47 E CA 1.273 57.685 56.400 0.020 0.000 0.943 47 E CB 0.027 29.736 29.700 0.015 0.000 0.923 47 E HN 0.582 nan 8.360 nan 0.000 0.486 48 G N 3.881 112.691 108.800 0.016 0.000 2.168 48 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.263 48 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.263 48 G C 0.584 175.495 174.900 0.019 0.000 0.977 48 G CA 0.512 45.620 45.100 0.013 0.000 0.659 48 G HN 0.518 nan 8.290 nan 0.000 0.533 49 L N 1.012 122.252 121.223 0.028 0.000 2.728 49 L HA 0.222 4.561 4.340 -0.002 0.000 0.238 49 L C 2.058 178.948 176.870 0.034 0.000 1.143 49 L CA 0.556 55.421 54.840 0.040 0.000 0.937 49 L CB 0.070 42.166 42.059 0.062 0.000 1.225 49 L HN 0.355 nan 8.230 nan 0.000 0.507 50 D N -0.302 120.109 120.400 0.019 0.000 2.277 50 D HA -0.091 4.548 4.640 -0.002 0.000 0.208 50 D C 0.882 177.179 176.300 -0.005 0.000 0.962 50 D CA 0.319 54.326 54.000 0.011 0.000 0.865 50 D CB -0.002 40.801 40.800 0.005 0.000 0.939 50 D HN 0.278 nan 8.370 nan 0.000 0.510 51 S N -0.099 115.589 115.700 -0.020 0.000 2.523 51 S HA 0.362 4.831 4.470 -0.002 0.000 0.275 51 S C -0.348 174.219 174.600 -0.054 0.000 1.281 51 S CA -0.958 57.211 58.200 -0.050 0.000 1.050 51 S CB 1.014 64.169 63.200 -0.075 0.000 0.937 51 S HN 0.211 nan 8.310 nan 0.000 0.492 52 N N 1.629 120.282 118.700 -0.079 0.000 2.352 52 N HA 0.340 5.079 4.740 -0.002 0.000 0.291 52 N C 0.574 175.955 175.510 -0.216 0.000 1.040 52 N CA -0.709 52.294 53.050 -0.078 0.000 0.864 52 N CB 1.714 40.219 38.487 0.030 0.000 1.440 52 N HN 0.297 nan 8.380 nan 0.000 0.483 53 V N 2.747 122.428 119.914 -0.388 0.000 2.282 53 V HA -0.266 3.853 4.120 -0.002 0.000 0.249 53 V C 1.102 176.693 176.094 -0.838 0.000 1.057 53 V CA 1.924 63.763 62.300 -0.768 0.000 1.032 53 V CB -0.515 30.744 31.823 -0.941 0.000 0.645 53 V HN 0.760 nan 8.190 nan 0.000 0.447 54 W N -1.156 120.070 121.300 -0.123 0.000 2.388 54 W HA -0.069 4.589 4.660 -0.004 0.000 0.294 54 W C 2.333 178.848 176.519 -0.006 0.000 1.212 54 W CA 0.787 58.160 57.345 0.048 0.000 1.271 54 W CB -0.955 28.573 29.460 0.113 0.000 1.126 54 W HN -0.016 nan 8.180 nan 0.000 0.535 55 V N 1.106 121.099 119.914 0.132 0.000 2.287 55 V HA -0.333 3.786 4.120 -0.002 0.000 0.248 55 V C 2.040 178.116 176.094 -0.030 0.000 1.053 55 V CA 2.245 64.573 62.300 0.047 0.000 1.027 55 V CB -0.878 30.954 31.823 0.014 0.000 0.646 55 V HN 0.222 nan 8.190 nan 0.000 0.447 56 E N -0.342 119.756 120.200 -0.170 0.000 2.058 56 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 56 E C 1.860 178.364 176.600 -0.160 0.000 0.997 56 E CA 1.539 57.794 56.400 -0.240 0.000 0.801 56 E CB -0.255 29.202 29.700 -0.405 0.000 0.746 56 E HN 0.611 nan 8.360 nan 0.000 0.450 57 F N 0.644 120.601 119.950 0.012 0.000 2.773 57 F HA -0.061 4.465 4.527 -0.001 0.000 0.299 57 F C 2.004 177.831 175.800 0.045 0.000 1.204 57 F CA 0.620 58.633 58.000 0.022 0.000 1.454 57 F CB -0.741 38.277 39.000 0.030 0.000 1.117 57 F HN -0.115 nan 8.300 nan 0.000 0.590 58 T N 0.802 115.454 114.554 0.163 0.000 3.584 58 T HA -0.024 4.325 4.350 -0.002 0.000 0.252 58 T C 1.340 176.083 174.700 0.071 0.000 1.103 58 T CA 0.154 62.316 62.100 0.104 0.000 0.977 58 T CB -0.595 68.313 68.868 0.066 0.000 1.044 58 T HN 0.318 nan 8.240 nan 0.000 0.589 59 K N 0.256 120.713 120.400 0.093 0.000 3.844 59 K HA 0.269 4.588 4.320 -0.002 0.000 0.187 59 K C 0.663 177.288 176.600 0.042 0.000 1.145 59 K CA -0.580 55.743 56.287 0.060 0.000 1.712 59 K CB -0.438 32.102 32.500 0.067 0.000 2.385 59 K HN 0.067 nan 8.250 nan 0.000 0.570 60 L N 1.819 123.061 121.223 0.031 0.000 2.672 60 L HA 0.070 4.409 4.340 -0.002 0.000 0.238 60 L C 0.948 177.811 176.870 -0.012 0.000 1.392 60 L CA -0.077 54.760 54.840 -0.005 0.000 1.238 60 L CB -0.063 41.978 42.059 -0.030 0.000 1.548 60 L HN 0.582 nan 8.230 nan 0.000 0.423 61 A N 0.059 122.879 122.820 -0.000 0.000 2.063 61 A HA 0.207 4.526 4.320 -0.002 0.000 0.211 61 A C 2.351 179.911 177.584 -0.040 0.000 1.177 61 A CA 0.888 52.912 52.037 -0.021 0.000 0.759 61 A CB -0.063 18.933 19.000 -0.006 0.000 0.857 61 A HN 0.524 nan 8.150 nan 0.000 0.468 62 A N 0.722 123.525 122.820 -0.028 0.000 1.841 62 A HA -0.117 4.202 4.320 -0.002 0.000 0.216 62 A C 1.198 178.756 177.584 -0.043 0.000 1.199 62 A CA 1.374 53.390 52.037 -0.034 0.000 0.621 62 A CB -0.906 18.081 19.000 -0.022 0.000 0.835 62 A HN 0.496 nan 8.150 nan 0.000 0.445 63 D N 0.209 120.582 120.400 -0.044 0.000 2.662 63 D HA 0.029 4.668 4.640 -0.002 0.000 0.233 63 D C -1.413 174.855 176.300 -0.053 0.000 1.129 63 D CA -0.838 53.131 54.000 -0.051 0.000 0.851 63 D CB 0.510 41.272 40.800 -0.062 0.000 1.152 63 D HN 0.050 nan 8.370 nan 0.000 0.507 64 P HA -0.192 nan 4.420 nan 0.000 0.216 64 P C 1.172 178.444 177.300 -0.046 0.000 1.154 64 P CA 1.867 64.940 63.100 -0.044 0.000 0.865 64 P CB -0.009 31.668 31.700 -0.038 0.000 0.789 65 S N -2.215 113.453 115.700 -0.054 0.000 2.558 65 S HA 0.053 4.522 4.470 -0.002 0.000 0.217 65 S C 0.766 175.328 174.600 -0.063 0.000 0.975 65 S CA -0.204 57.962 58.200 -0.056 0.000 0.912 65 S CB -0.905 62.257 63.200 -0.064 0.000 0.776 65 S HN -0.139 nan 8.310 nan 0.000 0.526 66 V N 2.842 122.716 119.914 -0.066 0.000 2.555 66 V HA 0.208 4.327 4.120 -0.002 0.000 0.286 66 V C 0.177 176.245 176.094 -0.044 0.000 1.044 66 V CA -0.468 61.792 62.300 -0.067 0.000 1.026 66 V CB 1.304 33.084 31.823 -0.072 0.000 0.981 66 V HN 0.332 nan 8.190 nan 0.000 0.480 67 V N 5.598 125.492 119.914 -0.033 0.000 2.389 67 V HA 0.169 4.288 4.120 -0.002 0.000 0.264 67 V C 0.557 176.667 176.094 0.026 0.000 1.049 67 V CA -0.431 61.870 62.300 0.001 0.000 0.932 67 V CB 0.839 32.667 31.823 0.009 0.000 1.011 67 V HN 0.865 nan 8.190 nan 0.000 0.475 68 N N 5.654 124.370 118.700 0.026 0.000 2.406 68 N HA 0.267 5.006 4.740 -0.002 0.000 0.251 68 N C -0.097 175.472 175.510 0.099 0.000 1.069 68 N CA -0.161 52.910 53.050 0.034 0.000 0.947 68 N CB 1.161 39.640 38.487 -0.014 0.000 1.111 68 N HN 0.658 nan 8.380 nan 0.000 0.497 69 L N 2.775 124.086 121.223 0.147 0.000 3.110 69 L HA 0.325 4.664 4.340 -0.002 0.000 0.266 69 L C 1.470 178.455 176.870 0.191 0.000 1.257 69 L CA -0.350 54.636 54.840 0.243 0.000 1.038 69 L CB 0.538 42.861 42.059 0.440 0.000 1.395 69 L HN 0.529 nan 8.230 nan 0.000 0.566 70 G N -0.215 108.649 108.800 0.106 0.000 2.568 70 G HA2 0.043 4.002 3.960 -0.002 0.000 0.212 70 G HA3 0.043 4.002 3.960 -0.002 0.000 0.212 70 G C 0.222 175.227 174.900 0.176 0.000 1.821 70 G CA -0.093 45.033 45.100 0.044 0.000 0.904 70 G HN 0.211 nan 8.290 nan 0.000 0.566 71 Q N 0.245 120.155 119.800 0.184 0.000 2.428 71 Q HA 0.403 4.742 4.340 -0.002 0.000 0.276 71 Q C 0.839 177.019 176.000 0.299 0.000 1.059 71 Q CA 0.673 56.605 55.803 0.215 0.000 0.923 71 Q CB 0.469 29.288 28.738 0.135 0.000 1.283 71 Q HN 0.392 nan 8.270 nan 0.000 0.447 72 G N 1.557 110.572 108.800 0.358 0.000 3.197 72 G HA2 0.199 4.158 3.960 -0.002 0.000 0.257 72 G HA3 0.199 4.158 3.960 -0.002 0.000 0.257 72 G C -1.042 173.965 174.900 0.178 0.000 0.835 72 G CA -0.239 45.099 45.100 0.396 0.000 2.001 72 G HN 0.468 nan 8.290 nan 0.000 0.625 73 F N 2.585 122.523 119.950 -0.021 0.000 2.308 73 F HA 0.481 5.007 4.527 -0.001 0.000 0.370 73 F C -2.208 173.520 175.800 -0.120 0.000 1.100 73 F CA -3.196 54.773 58.000 -0.052 0.000 1.108 73 F CB 1.836 40.829 39.000 -0.013 0.000 1.293 73 F HN 0.031 nan 8.300 nan 0.000 0.478 74 P HA 0.047 nan 4.420 nan 0.000 0.264 74 P C -0.382 176.760 177.300 -0.263 0.000 1.193 74 P CA 0.342 63.244 63.100 -0.328 0.000 0.763 74 P CB 0.604 32.097 31.700 -0.346 0.000 0.810 75 D N 2.449 122.816 120.400 -0.055 0.000 2.431 75 D HA 0.032 4.671 4.640 -0.002 0.000 0.213 75 D C 0.667 176.960 176.300 -0.011 0.000 1.130 75 D CA -0.213 53.803 54.000 0.027 0.000 0.834 75 D CB -0.763 40.142 40.800 0.175 0.000 0.985 75 D HN 0.365 nan 8.370 nan 0.000 0.504 76 I N -1.569 118.971 120.570 -0.051 0.000 2.945 76 I HA 0.331 4.500 4.170 -0.002 0.000 0.292 76 I C 0.060 176.142 176.117 -0.060 0.000 1.093 76 I CA -0.793 60.486 61.300 -0.033 0.000 1.336 76 I CB 0.798 38.788 38.000 -0.018 0.000 1.435 76 I HN -0.303 nan 8.210 nan 0.000 0.593 77 S N 4.125 119.798 115.700 -0.044 0.000 2.548 77 S HA 0.330 4.799 4.470 -0.002 0.000 0.277 77 S C -2.060 172.472 174.600 -0.113 0.000 1.315 77 S CA -0.688 57.468 58.200 -0.074 0.000 1.050 77 S CB 0.251 63.417 63.200 -0.057 0.000 0.918 77 S HN 0.547 nan 8.310 nan 0.000 0.497 78 P HA 0.198 nan 4.420 nan 0.000 0.269 78 P C -2.543 174.535 177.300 -0.370 0.000 1.217 78 P CA -1.080 61.849 63.100 -0.285 0.000 0.783 78 P CB -0.578 30.930 31.700 -0.321 0.000 0.898 79 P HA -0.057 nan 4.420 nan 0.000 0.266 79 P C 0.983 177.907 177.300 -0.626 0.000 1.195 79 P CA 0.369 63.019 63.100 -0.749 0.000 0.768 79 P CB 0.151 31.024 31.700 -1.378 0.000 0.838 80 S N 2.809 118.292 115.700 -0.362 0.000 2.374 80 S HA -0.286 4.184 4.470 -0.002 0.000 0.227 80 S C 1.840 176.352 174.600 -0.147 0.000 1.037 80 S CA 1.728 59.825 58.200 -0.171 0.000 1.024 80 S CB -1.838 61.343 63.200 -0.032 0.000 0.861 80 S HN 0.603 nan 8.310 nan 0.000 0.456 81 Y N 1.171 121.399 120.300 -0.119 0.000 2.421 81 Y HA 0.195 4.744 4.550 -0.001 0.000 0.292 81 Y C 2.147 177.960 175.900 -0.145 0.000 1.136 81 Y CA 0.371 58.403 58.100 -0.113 0.000 1.255 81 Y CB -0.958 37.432 38.460 -0.117 0.000 0.991 81 Y HN 0.106 nan 8.280 nan 0.000 0.552 82 V N 0.969 120.579 119.914 -0.507 0.000 2.295 82 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 82 V C 2.441 178.482 176.094 -0.088 0.000 1.049 82 V CA 2.283 64.328 62.300 -0.426 0.000 1.024 82 V CB -0.600 30.773 31.823 -0.749 0.000 0.648 82 V HN 0.332 nan 8.190 nan 0.000 0.447 83 K N -0.116 120.223 120.400 -0.100 0.000 2.002 83 K HA -0.207 4.112 4.320 -0.002 0.000 0.209 83 K C 2.171 178.801 176.600 0.049 0.000 1.048 83 K CA 1.850 58.153 56.287 0.026 0.000 0.930 83 K CB -0.225 32.256 32.500 -0.032 0.000 0.714 83 K HN 0.488 nan 8.250 nan 0.000 0.438 84 E N 0.326 120.544 120.200 0.031 0.000 2.118 84 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 84 E C 1.884 178.525 176.600 0.069 0.000 0.992 84 E CA 1.108 57.542 56.400 0.056 0.000 0.804 84 E CB 0.114 29.854 29.700 0.065 0.000 0.741 84 E HN 0.200 nan 8.360 nan 0.000 0.458 85 E N 0.209 120.456 120.200 0.078 0.000 2.152 85 E HA -0.135 4.215 4.350 -0.002 0.000 0.192 85 E C 2.042 178.679 176.600 0.062 0.000 0.983 85 E CA 0.398 56.849 56.400 0.085 0.000 0.818 85 E CB -0.119 29.639 29.700 0.097 0.000 0.758 85 E HN 0.175 nan 8.360 nan 0.000 0.467 86 L N 0.849 122.115 121.223 0.073 0.000 2.027 86 L HA -0.084 4.255 4.340 -0.002 0.000 0.206 86 L C 2.398 179.206 176.870 -0.104 0.000 1.074 86 L CA 1.795 56.605 54.840 -0.049 0.000 0.745 86 L CB -1.037 40.987 42.059 -0.059 0.000 0.898 86 L HN -0.009 nan 8.230 nan 0.000 0.433 87 S N -0.672 114.996 115.700 -0.053 0.000 2.365 87 S HA -0.272 4.197 4.470 -0.002 0.000 0.225 87 S C 2.095 176.674 174.600 -0.034 0.000 1.039 87 S CA 1.817 59.971 58.200 -0.076 0.000 1.033 87 S CB -0.247 62.980 63.200 0.044 0.000 0.887 87 S HN 0.541 nan 8.310 nan 0.000 0.447 88 K N 0.634 121.072 120.400 0.063 0.000 2.057 88 K HA -0.004 4.316 4.320 -0.002 0.000 0.207 88 K C 2.444 179.078 176.600 0.057 0.000 1.049 88 K CA 1.145 57.504 56.287 0.119 0.000 0.931 88 K CB -0.424 32.136 32.500 0.100 0.000 0.714 88 K HN 0.458 nan 8.250 nan 0.000 0.440 89 A N 1.670 124.480 122.820 -0.016 0.000 1.933 89 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 89 A C 2.390 179.902 177.584 -0.120 0.000 1.175 89 A CA 1.733 53.737 52.037 -0.054 0.000 0.628 89 A CB -0.625 18.322 19.000 -0.088 0.000 0.814 89 A HN 0.329 nan 8.150 nan 0.000 0.444 90 A N -1.115 121.565 122.820 -0.234 0.000 1.948 90 A HA -0.095 4.224 4.320 -0.002 0.000 0.220 90 A C 1.691 179.052 177.584 -0.373 0.000 1.177 90 A CA 1.705 53.509 52.037 -0.388 0.000 0.636 90 A CB -0.705 17.929 19.000 -0.610 0.000 0.815 90 A HN 0.500 nan 8.150 nan 0.000 0.449 91 F N -0.503 119.427 119.950 -0.033 0.000 2.765 91 F HA 0.254 4.780 4.527 -0.001 0.000 0.302 91 F C 0.226 176.013 175.800 -0.021 0.000 1.111 91 F CA -0.666 57.319 58.000 -0.025 0.000 1.359 91 F CB 0.206 39.195 39.000 -0.017 0.000 1.097 91 F HN -0.012 nan 8.300 nan 0.000 0.577 92 I N 0.759 121.389 120.570 0.100 0.000 2.297 92 I HA 0.112 4.281 4.170 -0.002 0.000 0.291 92 I C 0.921 177.051 176.117 0.022 0.000 1.033 92 I CA -0.709 60.629 61.300 0.062 0.000 1.253 92 I CB 0.347 38.376 38.000 0.048 0.000 1.396 92 I HN -0.020 nan 8.210 nan 0.000 0.476 93 D N 4.309 124.724 120.400 0.026 0.000 2.106 93 D HA -0.210 4.429 4.640 -0.002 0.000 0.191 93 D C 1.555 177.848 176.300 -0.013 0.000 0.997 93 D CA 1.737 55.739 54.000 0.003 0.000 0.834 93 D CB 0.053 40.858 40.800 0.008 0.000 0.956 93 D HN 0.579 nan 8.370 nan 0.000 0.448 94 N N -0.322 118.379 118.700 0.002 0.000 2.192 94 N HA -0.142 4.597 4.740 -0.002 0.000 0.188 94 N C 1.420 176.928 175.510 -0.003 0.000 1.013 94 N CA 0.637 53.691 53.050 0.007 0.000 0.863 94 N CB -0.015 38.490 38.487 0.030 0.000 0.990 94 N HN 0.088 nan 8.380 nan 0.000 0.430 95 M N 0.362 119.952 119.600 -0.016 0.000 2.686 95 M HA -0.012 4.467 4.480 -0.002 0.000 0.246 95 M C 0.396 176.636 176.300 -0.100 0.000 1.096 95 M CA 1.052 56.317 55.300 -0.058 0.000 1.076 95 M CB -0.875 31.692 32.600 -0.055 0.000 1.504 95 M HN 0.123 nan 8.290 nan 0.000 0.524 96 N N -0.838 117.809 118.700 -0.088 0.000 2.236 96 N HA 0.039 4.778 4.740 -0.002 0.000 0.196 96 N C 0.030 175.461 175.510 -0.133 0.000 1.114 96 N CA 0.075 53.055 53.050 -0.117 0.000 0.859 96 N CB 0.566 38.987 38.487 -0.109 0.000 0.982 96 N HN 0.175 nan 8.380 nan 0.000 0.493 97 Q N -0.249 119.488 119.800 -0.106 0.000 2.306 97 Q HA 0.270 4.609 4.340 -0.002 0.000 0.269 97 Q C -0.586 175.377 176.000 -0.062 0.000 1.053 97 Q CA -0.770 54.952 55.803 -0.136 0.000 0.879 97 Q CB 0.394 29.085 28.738 -0.077 0.000 1.344 97 Q HN 0.150 nan 8.270 nan 0.000 0.464 98 Y N 0.416 120.690 120.300 -0.042 0.000 2.903 98 Y HA 0.010 4.559 4.550 -0.002 0.000 0.338 98 Y C 1.209 177.089 175.900 -0.033 0.000 1.265 98 Y CA 0.892 58.961 58.100 -0.052 0.000 1.532 98 Y CB 0.102 38.516 38.460 -0.076 0.000 1.293 98 Y HN 0.403 nan 8.280 nan 0.000 0.609 99 T N 2.876 117.530 114.554 0.167 0.000 2.905 99 T HA 0.379 4.728 4.350 -0.002 0.000 0.283 99 T C -0.379 174.351 174.700 0.051 0.000 1.031 99 T CA -1.107 61.076 62.100 0.137 0.000 1.002 99 T CB 0.780 69.783 68.868 0.226 0.000 1.200 99 T HN 0.678 nan 8.240 nan 0.000 0.560 100 R N 0.459 120.990 120.500 0.053 0.000 2.494 100 R HA 0.042 4.381 4.340 -0.002 0.000 0.291 100 R C 1.558 177.832 176.300 -0.044 0.000 0.953 100 R CA 0.852 56.935 56.100 -0.028 0.000 1.098 100 R CB -0.230 30.079 30.300 0.016 0.000 0.911 100 R HN 0.840 nan 8.270 nan 0.000 0.407 101 G N 3.983 112.650 108.800 -0.221 0.000 2.442 101 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 101 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 101 G C 0.658 175.643 174.900 0.142 0.000 1.141 101 G CA 0.442 45.428 45.100 -0.190 0.000 0.763 101 G HN 0.618 nan 8.290 nan 0.000 0.554 102 F N 0.926 120.980 119.950 0.172 0.000 2.765 102 F HA 0.445 4.971 4.527 -0.002 0.000 0.302 102 F C 1.300 177.187 175.800 0.146 0.000 1.111 102 F CA -0.388 57.708 58.000 0.159 0.000 1.359 102 F CB 0.125 39.199 39.000 0.123 0.000 1.097 102 F HN 0.281 nan 8.300 nan 0.000 0.577 103 G N -0.845 108.125 108.800 0.283 0.000 2.249 103 G HA2 0.071 4.030 3.960 -0.002 0.000 0.252 103 G HA3 0.071 4.030 3.960 -0.002 0.000 0.252 103 G C -1.401 173.627 174.900 0.213 0.000 1.697 103 G CA -1.254 43.993 45.100 0.245 0.000 0.916 103 G HN 0.118 nan 8.290 nan 0.000 0.725 104 H N 3.610 122.752 119.070 0.119 0.000 3.195 104 H HA 0.137 4.692 4.556 -0.001 0.000 0.302 104 H C -1.169 174.217 175.328 0.098 0.000 0.950 104 H CA 0.182 56.288 56.048 0.098 0.000 1.398 104 H CB 1.043 30.869 29.762 0.107 0.000 1.377 104 H HN 0.212 nan 8.280 nan 0.000 0.572 105 P HA -0.197 nan 4.420 nan 0.000 0.216 105 P C 1.083 178.306 177.300 -0.128 0.000 1.153 105 P CA 2.408 65.424 63.100 -0.139 0.000 0.858 105 P CB 0.006 31.625 31.700 -0.135 0.000 0.789 106 A N -1.192 121.460 122.820 -0.280 0.000 2.024 106 A HA -0.175 4.144 4.320 -0.002 0.000 0.220 106 A C 2.090 179.756 177.584 0.136 0.000 1.164 106 A CA 1.408 53.465 52.037 0.033 0.000 0.643 106 A CB -1.474 17.593 19.000 0.112 0.000 0.806 106 A HN 0.168 nan 8.150 nan 0.000 0.451 107 L N 0.211 121.493 121.223 0.099 0.000 2.102 107 L HA -0.022 4.317 4.340 -0.002 0.000 0.202 107 L C 2.529 179.364 176.870 -0.060 0.000 1.076 107 L CA 2.115 57.005 54.840 0.083 0.000 0.761 107 L CB -0.545 41.650 42.059 0.228 0.000 0.921 107 L HN 0.339 nan 8.230 nan 0.000 0.444 108 V N -2.004 117.908 119.914 -0.003 0.000 2.490 108 V HA -0.251 3.868 4.120 -0.002 0.000 0.250 108 V C 2.518 178.583 176.094 -0.049 0.000 1.061 108 V CA 2.127 64.406 62.300 -0.035 0.000 1.064 108 V CB -1.136 30.706 31.823 0.032 0.000 0.670 108 V HN 0.555 nan 8.190 nan 0.000 0.461 109 K N 0.800 121.210 120.400 0.016 0.000 2.025 109 K HA -0.049 4.270 4.320 -0.002 0.000 0.207 109 K C 2.318 178.939 176.600 0.036 0.000 1.049 109 K CA 1.514 57.861 56.287 0.101 0.000 0.933 109 K CB -0.466 32.172 32.500 0.230 0.000 0.714 109 K HN 0.573 nan 8.250 nan 0.000 0.438 110 A N 1.546 124.241 122.820 -0.210 0.000 1.877 110 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 110 A C 2.160 179.318 177.584 -0.710 0.000 1.186 110 A CA 1.307 52.768 52.037 -0.960 0.000 0.620 110 A CB -0.638 17.579 19.000 -1.305 0.000 0.822 110 A HN 0.302 nan 8.150 nan 0.000 0.443 111 L N -0.846 120.009 121.223 -0.614 0.000 2.083 111 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 111 L C 2.893 179.656 176.870 -0.179 0.000 1.083 111 L CA 1.378 55.894 54.840 -0.541 0.000 0.752 111 L CB -0.514 41.165 42.059 -0.633 0.000 0.899 111 L HN 0.489 nan 8.230 nan 0.000 0.433 112 S N -0.718 114.901 115.700 -0.135 0.000 2.365 112 S HA -0.290 4.179 4.470 -0.002 0.000 0.225 112 S C 2.266 176.862 174.600 -0.006 0.000 1.039 112 S CA 1.816 59.994 58.200 -0.037 0.000 1.033 112 S CB -0.432 62.765 63.200 -0.005 0.000 0.887 112 S HN 0.634 nan 8.310 nan 0.000 0.447 113 C N 0.974 120.262 119.300 -0.019 0.000 2.489 113 C HA 0.074 4.533 4.460 -0.002 0.000 0.279 113 C C 2.476 177.472 174.990 0.009 0.000 1.266 113 C CA 0.927 59.974 59.018 0.048 0.000 1.707 113 C CB -1.607 26.250 27.740 0.195 0.000 2.059 113 C HN 0.649 nan 8.230 nan 0.000 0.481 114 L N 0.399 121.557 121.223 -0.108 0.000 1.971 114 L HA -0.129 4.210 4.340 -0.002 0.000 0.215 114 L C 2.260 179.035 176.870 -0.159 0.000 1.072 114 L CA 2.422 57.167 54.840 -0.158 0.000 0.758 114 L CB -1.424 40.414 42.059 -0.368 0.000 0.889 114 L HN 0.502 nan 8.230 nan 0.000 0.433 115 Y N -0.056 120.231 120.300 -0.020 0.000 2.314 115 Y HA 0.032 4.581 4.550 -0.002 0.000 0.293 115 Y C 2.508 178.496 175.900 0.147 0.000 1.129 115 Y CA 1.235 59.394 58.100 0.099 0.000 1.201 115 Y CB -1.099 37.388 38.460 0.044 0.000 0.999 115 Y HN 0.289 nan 8.280 nan 0.000 0.541 116 G N 0.148 109.036 108.800 0.148 0.000 2.475 116 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.220 116 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.220 116 G C 1.633 176.604 174.900 0.119 0.000 1.125 116 G CA 1.088 46.242 45.100 0.089 0.000 0.755 116 G HN 0.339 nan 8.290 nan 0.000 0.565 117 K N -0.003 120.464 120.400 0.111 0.000 2.026 117 K HA 0.037 4.356 4.320 -0.002 0.000 0.208 117 K C 2.409 179.085 176.600 0.127 0.000 1.048 117 K CA 1.068 57.419 56.287 0.107 0.000 0.929 117 K CB -0.275 32.285 32.500 0.099 0.000 0.713 117 K HN 0.331 nan 8.250 nan 0.000 0.439 118 I N 0.006 120.667 120.570 0.152 0.000 2.127 118 I HA -0.313 3.856 4.170 -0.002 0.000 0.241 118 I C 1.969 178.172 176.117 0.143 0.000 1.075 118 I CA 1.636 63.015 61.300 0.132 0.000 1.334 118 I CB -0.340 37.731 38.000 0.117 0.000 1.040 118 I HN 0.151 nan 8.210 nan 0.000 0.405 119 Y N 0.404 120.753 120.300 0.082 0.000 2.516 119 Y HA -0.027 4.522 4.550 -0.002 0.000 0.291 119 Y C 0.747 176.648 175.900 0.001 0.000 1.131 119 Y CA 0.034 58.168 58.100 0.057 0.000 1.281 119 Y CB 0.132 38.626 38.460 0.057 0.000 1.013 119 Y HN 0.165 nan 8.280 nan 0.000 0.554 120 Q N 0.953 120.847 119.800 0.157 0.000 2.463 120 Q HA -0.234 4.105 4.340 -0.002 0.000 0.299 120 Q C -0.423 175.592 176.000 0.025 0.000 1.353 120 Q CA 1.042 56.888 55.803 0.072 0.000 0.828 120 Q CB -1.796 26.971 28.738 0.049 0.000 1.157 120 Q HN 0.695 nan 8.270 nan 0.000 0.436 121 R N -1.922 118.580 120.500 0.002 0.000 2.764 121 R HA 0.534 4.873 4.340 -0.002 0.000 0.270 121 R C -0.733 175.504 176.300 -0.106 0.000 1.014 121 R CA -1.040 54.995 56.100 -0.109 0.000 0.904 121 R CB 1.028 31.164 30.300 -0.274 0.000 1.236 121 R HN -0.071 nan 8.270 nan 0.000 0.466 122 Q N 1.715 121.442 119.800 -0.122 0.000 2.323 122 Q HA 0.268 4.607 4.340 -0.002 0.000 0.257 122 Q C -0.396 175.530 176.000 -0.124 0.000 1.022 122 Q CA 0.087 55.838 55.803 -0.086 0.000 0.919 122 Q CB 0.910 29.611 28.738 -0.061 0.000 1.220 122 Q HN 0.438 nan 8.270 nan 0.000 0.427 123 I N 2.335 122.849 120.570 -0.092 0.000 2.325 123 I HA 0.039 4.208 4.170 -0.002 0.000 0.291 123 I C 0.583 176.694 176.117 -0.010 0.000 1.019 123 I CA -0.511 60.748 61.300 -0.069 0.000 1.302 123 I CB 0.936 38.887 38.000 -0.081 0.000 1.401 123 I HN 0.344 nan 8.210 nan 0.000 0.485 124 D N 9.824 130.236 120.400 0.020 0.000 2.382 124 D HA 0.047 4.686 4.640 -0.002 0.000 0.259 124 D C -1.464 174.856 176.300 0.034 0.000 1.224 124 D CA -1.643 52.377 54.000 0.033 0.000 0.894 124 D CB 1.468 42.297 40.800 0.049 0.000 1.127 124 D HN 0.272 nan 8.370 nan 0.000 0.487 125 P HA -0.088 nan 4.420 nan 0.000 0.221 125 P C 0.620 177.950 177.300 0.050 0.000 1.150 125 P CA 0.743 63.861 63.100 0.029 0.000 0.800 125 P CB 0.557 32.277 31.700 0.032 0.000 0.787 126 N N -0.200 118.538 118.700 0.063 0.000 2.409 126 N HA -0.016 4.723 4.740 -0.002 0.000 0.174 126 N C 1.503 177.067 175.510 0.090 0.000 1.037 126 N CA 0.825 53.931 53.050 0.094 0.000 0.898 126 N CB 0.025 38.567 38.487 0.091 0.000 1.010 126 N HN 0.358 nan 8.380 nan 0.000 0.445 127 E N 0.199 120.433 120.200 0.057 0.000 2.447 127 E HA 0.115 4.465 4.350 -0.002 0.000 0.204 127 E C 0.330 176.929 176.600 -0.001 0.000 0.977 127 E CA 0.201 56.619 56.400 0.030 0.000 0.950 127 E CB 0.462 30.184 29.700 0.037 0.000 0.975 127 E HN 0.325 nan 8.360 nan 0.000 0.496 128 E N 0.612 120.825 120.200 0.022 0.000 2.583 128 E HA 0.246 4.595 4.350 -0.002 0.000 0.213 128 E C -0.147 176.441 176.600 -0.020 0.000 0.989 128 E CA 0.030 56.438 56.400 0.015 0.000 0.991 128 E CB 1.030 30.815 29.700 0.141 0.000 1.040 128 E HN 0.093 nan 8.360 nan 0.000 0.481 129 I N 1.484 122.049 120.570 -0.009 0.000 2.619 129 I HA 0.329 4.498 4.170 -0.002 0.000 0.292 129 I C -1.322 174.816 176.117 0.036 0.000 1.100 129 I CA -1.226 60.078 61.300 0.007 0.000 1.043 129 I CB 2.168 40.169 38.000 0.003 0.000 1.239 129 I HN -0.099 nan 8.210 nan 0.000 0.420 130 L N 7.100 128.360 121.223 0.061 0.000 2.372 130 L HA 0.518 4.857 4.340 -0.002 0.000 0.274 130 L C -0.764 176.228 176.870 0.204 0.000 0.988 130 L CA -0.487 54.413 54.840 0.100 0.000 0.833 130 L CB 1.791 43.851 42.059 0.001 0.000 1.236 130 L HN 0.316 nan 8.230 nan 0.000 0.410 131 V N 5.258 125.329 119.914 0.262 0.000 2.508 131 V HA 0.737 4.856 4.120 -0.002 0.000 0.281 131 V C 0.713 176.980 176.094 0.287 0.000 1.041 131 V CA 0.385 62.877 62.300 0.320 0.000 1.016 131 V CB 0.336 32.354 31.823 0.325 0.000 0.984 131 V HN 0.978 nan 8.190 nan 0.000 0.478 132 A N 4.372 127.349 122.820 0.262 0.000 2.437 132 A HA 0.804 5.123 4.320 -0.002 0.000 0.288 132 A C -0.464 177.236 177.584 0.194 0.000 1.201 132 A CA -0.651 51.526 52.037 0.235 0.000 0.795 132 A CB 1.582 20.712 19.000 0.217 0.000 1.359 132 A HN 0.549 nan 8.150 nan 0.000 0.435 133 V N 2.004 122.013 119.914 0.158 0.000 2.302 133 V HA 0.476 4.595 4.120 -0.002 0.000 0.244 133 V C 1.044 177.183 176.094 0.076 0.000 1.160 133 V CA 1.107 63.451 62.300 0.073 0.000 1.127 133 V CB -1.373 30.410 31.823 -0.068 0.000 1.253 133 V HN 1.980 nan 8.190 nan 0.000 0.496 134 G N 4.048 112.899 108.800 0.084 0.000 2.829 134 G HA2 0.100 4.059 3.960 -0.002 0.000 0.628 134 G HA3 0.100 4.059 3.960 -0.002 0.000 0.628 134 G C 0.736 175.646 174.900 0.017 0.000 1.412 134 G CA -0.196 44.938 45.100 0.057 0.000 0.864 134 G HN 1.129 nan 8.290 nan 0.000 0.544 135 A N -0.428 122.350 122.820 -0.070 0.000 1.940 135 A HA -0.013 4.306 4.320 -0.002 0.000 0.219 135 A C 2.053 179.658 177.584 0.035 0.000 1.176 135 A CA 2.666 54.640 52.037 -0.105 0.000 0.631 135 A CB -0.609 18.260 19.000 -0.219 0.000 0.814 135 A HN 1.166 nan 8.150 nan 0.000 0.446 136 Y N -0.004 120.307 120.300 0.018 0.000 2.102 136 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 136 Y C 2.760 178.749 175.900 0.149 0.000 1.178 136 Y CA 1.728 59.894 58.100 0.110 0.000 1.146 136 Y CB -0.633 37.880 38.460 0.089 0.000 0.968 136 Y HN 0.355 nan 8.280 nan 0.000 0.504 137 G N -1.887 107.088 108.800 0.292 0.000 2.408 137 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 137 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 137 G C 1.811 176.887 174.900 0.293 0.000 1.150 137 G CA 1.031 46.308 45.100 0.295 0.000 0.776 137 G HN 0.385 nan 8.290 nan 0.000 0.542 138 S N 0.641 116.442 115.700 0.168 0.000 2.368 138 S HA -0.025 4.444 4.470 -0.002 0.000 0.225 138 S C 2.277 176.921 174.600 0.073 0.000 1.030 138 S CA 0.802 59.056 58.200 0.089 0.000 0.999 138 S CB -0.248 62.947 63.200 -0.009 0.000 0.844 138 S HN 0.294 nan 8.310 nan 0.000 0.459 139 L N -0.037 121.241 121.223 0.091 0.000 2.017 139 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 139 L C 2.257 179.206 176.870 0.132 0.000 1.073 139 L CA 1.351 56.232 54.840 0.069 0.000 0.745 139 L CB -0.514 41.596 42.059 0.086 0.000 0.894 139 L HN 0.232 nan 8.230 nan 0.000 0.432 140 F N 1.323 121.328 119.950 0.093 0.000 2.069 140 F HA -0.272 4.255 4.527 0.000 0.000 0.298 140 F C 2.465 178.304 175.800 0.064 0.000 1.113 140 F CA 1.743 59.809 58.000 0.110 0.000 1.214 140 F CB -0.403 38.716 39.000 0.198 0.000 0.978 140 F HN 0.117 nan 8.300 nan 0.000 0.474 141 N N 0.364 119.139 118.700 0.125 0.000 2.060 141 N HA -0.211 4.529 4.740 -0.002 0.000 0.195 141 N C 2.018 177.454 175.510 -0.122 0.000 1.028 141 N CA 1.894 54.931 53.050 -0.023 0.000 0.861 141 N CB -0.894 37.630 38.487 0.062 0.000 1.029 141 N HN 0.307 nan 8.380 nan 0.000 0.428 142 S N 0.879 116.525 115.700 -0.091 0.000 2.345 142 S HA 0.020 4.489 4.470 -0.002 0.000 0.220 142 S C 2.186 176.696 174.600 -0.151 0.000 1.031 142 S CA 0.679 58.808 58.200 -0.118 0.000 0.996 142 S CB -0.201 62.932 63.200 -0.112 0.000 0.882 142 S HN 0.254 nan 8.310 nan 0.000 0.445 143 I N 1.697 122.168 120.570 -0.165 0.000 2.163 143 I HA -0.183 3.986 4.170 -0.002 0.000 0.240 143 I C 2.740 178.714 176.117 -0.239 0.000 1.081 143 I CA 1.025 62.216 61.300 -0.183 0.000 1.353 143 I CB -0.369 37.547 38.000 -0.141 0.000 1.054 143 I HN 0.217 nan 8.210 nan 0.000 0.407 144 Q N 0.421 119.995 119.800 -0.377 0.000 2.135 144 Q HA -0.169 4.170 4.340 -0.002 0.000 0.204 144 Q C 2.218 178.064 176.000 -0.255 0.000 0.981 144 Q CA 1.886 57.448 55.803 -0.402 0.000 0.856 144 Q CB -0.574 27.754 28.738 -0.683 0.000 0.902 144 Q HN 0.637 nan 8.270 nan 0.000 0.425 145 G N -0.953 107.719 108.800 -0.213 0.000 2.838 145 G HA2 0.132 4.091 3.960 -0.002 0.000 0.210 145 G HA3 0.132 4.091 3.960 -0.002 0.000 0.210 145 G C 1.263 176.068 174.900 -0.158 0.000 1.153 145 G CA -0.046 44.963 45.100 -0.152 0.000 0.778 145 G HN 0.222 nan 8.290 nan 0.000 0.539 146 L N -0.316 120.813 121.223 -0.157 0.000 2.902 146 L HA 0.307 4.646 4.340 -0.002 0.000 0.254 146 L C -0.352 176.434 176.870 -0.140 0.000 1.115 146 L CA 0.130 54.883 54.840 -0.144 0.000 0.947 146 L CB 1.343 43.333 42.059 -0.116 0.000 1.369 146 L HN -0.127 nan 8.230 nan 0.000 0.538 147 V N 0.360 120.187 119.914 -0.144 0.000 2.444 147 V HA 0.378 4.497 4.120 -0.002 0.000 0.294 147 V C -0.840 175.180 176.094 -0.123 0.000 1.022 147 V CA -0.812 61.409 62.300 -0.132 0.000 0.850 147 V CB 2.039 33.780 31.823 -0.138 0.000 0.992 147 V HN -0.010 nan 8.190 nan 0.000 0.426 148 D N 4.871 125.206 120.400 -0.108 0.000 2.277 148 D HA 0.394 5.033 4.640 -0.002 0.000 0.250 148 D C -2.579 173.672 176.300 -0.083 0.000 1.032 148 D CA -1.565 52.379 54.000 -0.093 0.000 0.947 148 D CB 1.954 42.703 40.800 -0.085 0.000 1.159 148 D HN 0.253 nan 8.370 nan 0.000 0.460 149 P HA 0.074 nan 4.420 nan 0.000 0.261 149 P C 0.751 178.016 177.300 -0.059 0.000 1.183 149 P CA 0.829 63.894 63.100 -0.059 0.000 0.761 149 P CB 0.441 32.113 31.700 -0.047 0.000 0.785 150 G N 2.243 111.006 108.800 -0.062 0.000 2.234 150 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.235 150 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.235 150 G C 0.081 174.936 174.900 -0.075 0.000 0.997 150 G CA -0.311 44.752 45.100 -0.061 0.000 0.623 150 G HN 0.484 nan 8.290 nan 0.000 0.514 151 D N 1.569 121.918 120.400 -0.086 0.000 2.382 151 D HA 0.432 5.071 4.640 -0.002 0.000 0.240 151 D C 0.692 176.915 176.300 -0.128 0.000 1.146 151 D CA 0.368 54.306 54.000 -0.102 0.000 0.897 151 D CB 0.630 41.364 40.800 -0.109 0.000 1.197 151 D HN 0.549 nan 8.370 nan 0.000 0.432 152 E N 0.085 120.194 120.200 -0.151 0.000 2.216 152 E HA 0.430 4.779 4.350 -0.002 0.000 0.279 152 E C -0.801 175.655 176.600 -0.241 0.000 0.997 152 E CA -0.761 55.520 56.400 -0.198 0.000 0.817 152 E CB 1.765 31.342 29.700 -0.205 0.000 1.096 152 E HN 0.051 nan 8.360 nan 0.000 0.393 153 V N 4.571 124.321 119.914 -0.274 0.000 2.444 153 V HA 0.322 4.441 4.120 -0.002 0.000 0.294 153 V C -0.137 175.741 176.094 -0.360 0.000 1.022 153 V CA -0.674 61.447 62.300 -0.299 0.000 0.850 153 V CB 1.222 32.892 31.823 -0.255 0.000 0.992 153 V HN 0.590 nan 8.190 nan 0.000 0.426 154 I N 5.830 126.171 120.570 -0.381 0.000 2.395 154 I HA 0.434 4.603 4.170 -0.002 0.000 0.289 154 I C -0.422 175.534 176.117 -0.269 0.000 1.023 154 I CA 0.065 61.146 61.300 -0.365 0.000 1.350 154 I CB 0.962 38.696 38.000 -0.444 0.000 1.409 154 I HN 0.441 nan 8.210 nan 0.000 0.507 155 I N 6.466 126.909 120.570 -0.212 0.000 2.533 155 I HA 0.352 4.521 4.170 -0.002 0.000 0.290 155 I C -0.453 175.749 176.117 0.141 0.000 1.056 155 I CA -0.490 60.775 61.300 -0.059 0.000 1.057 155 I CB 1.998 39.903 38.000 -0.159 0.000 1.240 155 I HN 0.452 nan 8.210 nan 0.000 0.423 156 M N 5.709 125.447 119.600 0.230 0.000 2.144 156 M HA 0.421 4.900 4.480 -0.002 0.000 0.356 156 M C -0.773 175.805 176.300 0.463 0.000 1.217 156 M CA -0.604 54.883 55.300 0.312 0.000 1.087 156 M CB 1.419 34.185 32.600 0.277 0.000 1.609 156 M HN 0.234 nan 8.290 nan 0.000 0.467 157 V N 5.361 125.519 119.914 0.407 0.000 2.532 157 V HA 0.437 4.556 4.120 -0.002 0.000 0.295 157 V C -2.187 173.922 176.094 0.024 0.000 1.041 157 V CA -1.886 60.608 62.300 0.324 0.000 0.926 157 V CB 1.384 33.393 31.823 0.310 0.000 0.992 157 V HN 0.645 nan 8.190 nan 0.000 0.457 158 P HA 0.251 nan 4.420 nan 0.000 0.271 158 P C -1.010 176.340 177.300 0.084 0.000 1.218 158 P CA 0.060 62.977 63.100 -0.306 0.000 0.780 158 P CB 0.210 31.617 31.700 -0.488 0.000 0.901 159 F N 0.072 120.056 119.950 0.057 0.000 2.532 159 F HA 0.529 5.055 4.527 -0.002 0.000 0.321 159 F C -0.285 175.454 175.800 -0.102 0.000 1.089 159 F CA -1.959 56.069 58.000 0.048 0.000 0.926 159 F CB 0.428 39.557 39.000 0.216 0.000 1.168 159 F HN 0.197 nan 8.300 nan 0.000 0.459 160 Y N 4.203 124.291 120.300 -0.353 0.000 2.810 160 Y HA -0.017 4.532 4.550 -0.002 0.000 0.332 160 Y C 1.776 177.559 175.900 -0.195 0.000 1.243 160 Y CA -0.063 57.814 58.100 -0.372 0.000 1.537 160 Y CB 0.480 38.569 38.460 -0.619 0.000 1.265 160 Y HN 0.827 nan 8.280 nan 0.000 0.572 161 D N 3.365 123.399 120.400 -0.611 0.000 2.219 161 D HA -0.212 4.427 4.640 -0.002 0.000 0.205 161 D C 1.970 178.249 176.300 -0.035 0.000 0.970 161 D CA 1.353 55.229 54.000 -0.207 0.000 0.851 161 D CB -0.896 39.701 40.800 -0.338 0.000 0.943 161 D HN 0.642 nan 8.370 nan 0.000 0.488 162 C N -0.348 118.841 119.300 -0.185 0.000 2.472 162 C HA 0.017 4.476 4.460 -0.002 0.000 0.278 162 C C 2.437 177.573 174.990 0.243 0.000 1.447 162 C CA -0.413 58.658 59.018 0.089 0.000 1.773 162 C CB -1.633 26.141 27.740 0.058 0.000 1.793 162 C HN 0.106 nan 8.230 nan 0.000 0.544 163 Y N 2.145 122.537 120.300 0.154 0.000 2.145 163 Y HA -0.091 4.458 4.550 -0.002 0.000 0.286 163 Y C 2.674 178.564 175.900 -0.017 0.000 1.145 163 Y CA 1.719 59.854 58.100 0.059 0.000 1.148 163 Y CB -1.261 37.214 38.460 0.026 0.000 0.981 163 Y HN 0.546 nan 8.280 nan 0.000 0.507 164 E N 0.355 120.640 120.200 0.141 0.000 2.028 164 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 164 E C -0.652 176.006 176.600 0.097 0.000 0.988 164 E CA 1.264 57.698 56.400 0.057 0.000 0.799 164 E CB -0.794 28.983 29.700 0.128 0.000 0.755 164 E HN 0.232 nan 8.360 nan 0.000 0.447 165 P HA -0.152 nan 4.420 nan 0.000 0.218 165 P C 1.564 178.946 177.300 0.135 0.000 1.149 165 P CA 1.369 64.544 63.100 0.125 0.000 0.817 165 P CB -0.164 31.619 31.700 0.138 0.000 0.785 166 M N -0.249 119.453 119.600 0.170 0.000 2.086 166 M HA -0.117 4.362 4.480 -0.002 0.000 0.261 166 M C 2.375 178.720 176.300 0.074 0.000 1.067 166 M CA 1.736 57.143 55.300 0.178 0.000 1.116 166 M CB -1.044 31.691 32.600 0.225 0.000 1.348 166 M HN -0.151 nan 8.290 nan 0.000 0.407 167 V N 0.492 120.420 119.914 0.023 0.000 2.343 167 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 167 V C 2.191 178.263 176.094 -0.036 0.000 1.051 167 V CA 1.856 64.129 62.300 -0.046 0.000 1.036 167 V CB -0.538 31.216 31.823 -0.115 0.000 0.654 167 V HN 0.433 nan 8.190 nan 0.000 0.451 168 R N -0.644 119.853 120.500 -0.004 0.000 2.096 168 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 168 R C 2.431 178.742 176.300 0.019 0.000 1.127 168 R CA 2.098 58.202 56.100 0.006 0.000 0.968 168 R CB -0.527 29.792 30.300 0.031 0.000 0.861 168 R HN 0.551 nan 8.270 nan 0.000 0.440 169 M N 0.337 119.966 119.600 0.048 0.000 2.213 169 M HA -0.095 4.384 4.480 -0.002 0.000 0.263 169 M C 1.857 178.170 176.300 0.021 0.000 1.062 169 M CA 1.586 56.923 55.300 0.062 0.000 1.105 169 M CB 0.025 32.705 32.600 0.134 0.000 1.385 169 M HN 0.200 nan 8.290 nan 0.000 0.417 170 A N -0.644 122.168 122.820 -0.014 0.000 2.235 170 A HA 0.302 4.621 4.320 -0.002 0.000 0.208 170 A C 1.523 179.075 177.584 -0.053 0.000 1.172 170 A CA 0.794 52.798 52.037 -0.056 0.000 0.786 170 A CB -0.860 18.084 19.000 -0.093 0.000 0.804 170 A HN 0.747 nan 8.150 nan 0.000 0.479 171 G N -2.222 106.556 108.800 -0.037 0.000 2.143 171 G HA2 0.078 4.037 3.960 -0.002 0.000 0.249 171 G HA3 0.078 4.037 3.960 -0.002 0.000 0.249 171 G C 0.423 175.290 174.900 -0.054 0.000 0.981 171 G CA 0.444 45.521 45.100 -0.038 0.000 0.665 171 G HN 1.533 nan 8.290 nan 0.000 0.528 172 A N -0.895 121.884 122.820 -0.069 0.000 2.252 172 A HA 0.854 5.173 4.320 -0.002 0.000 0.305 172 A C 0.214 177.736 177.584 -0.104 0.000 1.097 172 A CA 0.012 51.993 52.037 -0.094 0.000 0.849 172 A CB 1.471 20.402 19.000 -0.115 0.000 1.142 172 A HN 1.146 nan 8.150 nan 0.000 0.499 173 V N 2.413 122.247 119.914 -0.133 0.000 2.347 173 V HA 0.371 4.490 4.120 -0.002 0.000 0.280 173 V C -2.357 173.587 176.094 -0.250 0.000 1.021 173 V CA -1.544 60.662 62.300 -0.157 0.000 0.847 173 V CB 1.170 32.913 31.823 -0.132 0.000 0.990 173 V HN 0.771 nan 8.190 nan 0.000 0.444 174 P HA 0.243 nan 4.420 nan 0.000 0.276 174 P C -0.754 176.098 177.300 -0.746 0.000 1.235 174 P CA -0.098 62.637 63.100 -0.607 0.000 0.772 174 P CB 1.284 32.547 31.700 -0.729 0.000 0.871 175 V N 5.142 124.639 119.914 -0.695 0.000 2.376 175 V HA 0.302 4.421 4.120 -0.002 0.000 0.287 175 V C -0.168 175.661 176.094 -0.440 0.000 1.015 175 V CA -0.414 61.600 62.300 -0.476 0.000 0.834 175 V CB 0.238 31.875 31.823 -0.309 0.000 1.001 175 V HN 0.311 nan 8.190 nan 0.000 0.428 176 F N 5.075 125.004 119.950 -0.035 0.000 2.396 176 F HA 0.619 5.145 4.527 -0.002 0.000 0.343 176 F C 0.179 176.012 175.800 0.055 0.000 1.104 176 F CA -0.738 57.273 58.000 0.018 0.000 1.161 176 F CB 1.265 40.312 39.000 0.077 0.000 1.146 176 F HN 0.327 nan 8.300 nan 0.000 0.522 177 I N 5.851 126.585 120.570 0.272 0.000 2.533 177 I HA 0.501 4.670 4.170 -0.002 0.000 0.290 177 I C -2.737 173.551 176.117 0.284 0.000 1.056 177 I CA -2.582 58.851 61.300 0.222 0.000 1.057 177 I CB 2.684 40.766 38.000 0.136 0.000 1.240 177 I HN 0.278 nan 8.210 nan 0.000 0.423 178 P HA 0.325 nan 4.420 nan 0.000 0.290 178 P C -0.931 176.605 177.300 0.394 0.000 1.275 178 P CA -0.479 62.853 63.100 0.386 0.000 0.841 178 P CB 1.428 33.388 31.700 0.434 0.000 1.042 179 L N 3.021 124.507 121.223 0.438 0.000 2.461 179 L HA 0.274 4.613 4.340 -0.002 0.000 0.272 179 L C 1.272 178.505 176.870 0.605 0.000 1.197 179 L CA 0.266 55.388 54.840 0.470 0.000 0.836 179 L CB -0.106 42.168 42.059 0.358 0.000 1.105 179 L HN 0.333 nan 8.230 nan 0.000 0.477 180 R N 0.773 121.544 120.500 0.453 0.000 2.725 180 R HA 0.422 4.762 4.340 -0.002 0.000 0.277 180 R C -1.015 175.264 176.300 -0.035 0.000 0.987 180 R CA -0.738 55.492 56.100 0.217 0.000 0.901 180 R CB 2.250 32.614 30.300 0.106 0.000 1.207 180 R HN 0.602 nan 8.270 nan 0.000 0.463 181 S N 1.704 117.161 115.700 -0.405 0.000 2.592 181 S HA 0.280 4.749 4.470 -0.002 0.000 0.271 181 S C -0.192 174.223 174.600 -0.309 0.000 1.326 181 S CA -0.527 57.292 58.200 -0.635 0.000 1.024 181 S CB 0.879 63.626 63.200 -0.754 0.000 0.921 181 S HN 0.339 nan 8.310 nan 0.000 0.527 182 K N 0.956 121.200 120.400 -0.259 0.000 2.295 182 K HA 0.498 4.817 4.320 -0.002 0.000 0.239 182 K C -2.905 173.599 176.600 -0.160 0.000 0.991 182 K CA -2.275 53.916 56.287 -0.161 0.000 0.845 182 K CB 0.441 32.878 32.500 -0.104 0.000 1.197 182 K HN 0.276 nan 8.250 nan 0.000 0.441 183 P HA -0.004 nan 4.420 nan 0.000 0.265 183 P C -0.625 176.617 177.300 -0.096 0.000 1.193 183 P CA 0.211 63.234 63.100 -0.128 0.000 0.765 183 P CB 0.398 32.037 31.700 -0.101 0.000 0.823 184 T N 1.431 115.916 114.554 -0.114 0.000 2.828 184 T HA 0.039 4.388 4.350 -0.002 0.000 0.290 184 T C 1.013 175.690 174.700 -0.039 0.000 1.019 184 T CA -0.055 62.011 62.100 -0.056 0.000 1.031 184 T CB 0.142 68.947 68.868 -0.104 0.000 1.001 184 T HN 0.499 nan 8.240 nan 0.000 0.531 185 D N -0.634 119.763 120.400 -0.004 0.000 2.358 185 D HA 0.126 4.765 4.640 -0.002 0.000 0.241 185 D C 1.488 177.776 176.300 -0.020 0.000 1.094 185 D CA 0.629 54.624 54.000 -0.008 0.000 0.907 185 D CB -0.775 40.031 40.800 0.010 0.000 0.893 185 D HN 0.798 nan 8.370 nan 0.000 0.528 186 G N 0.252 109.030 108.800 -0.038 0.000 2.507 186 G HA2 -0.496 3.463 3.960 -0.002 0.000 0.240 186 G HA3 -0.496 3.463 3.960 -0.002 0.000 0.240 186 G C 1.148 176.031 174.900 -0.029 0.000 1.119 186 G CA 0.670 45.742 45.100 -0.046 0.000 0.664 186 G HN 0.399 nan 8.290 nan 0.000 0.516 187 M N 0.736 120.332 119.600 -0.007 0.000 2.064 187 M HA 0.159 4.638 4.480 -0.002 0.000 0.260 187 M C 1.364 177.677 176.300 0.022 0.000 1.073 187 M CA 2.389 57.692 55.300 0.005 0.000 1.124 187 M CB -0.078 32.529 32.600 0.011 0.000 1.326 187 M HN 0.576 nan 8.290 nan 0.000 0.410 188 K N -2.191 118.242 120.400 0.054 0.000 2.536 188 K HA 0.256 4.575 4.320 -0.002 0.000 0.269 188 K C -1.738 174.985 176.600 0.205 0.000 0.965 188 K CA -0.912 55.439 56.287 0.107 0.000 0.860 188 K CB 0.994 33.550 32.500 0.093 0.000 1.423 188 K HN -0.047 nan 8.250 nan 0.000 0.438 189 W N 3.445 124.760 121.300 0.025 0.000 2.316 189 W HA 0.374 5.033 4.660 -0.001 0.000 0.308 189 W C -0.676 175.901 176.519 0.098 0.000 1.106 189 W CA -0.164 57.215 57.345 0.057 0.000 1.262 189 W CB 0.954 30.456 29.460 0.069 0.000 1.233 189 W HN 0.782 nan 8.180 nan 0.000 0.447 190 T N 0.899 115.627 114.554 0.290 0.000 2.916 190 T HA 0.344 4.693 4.350 -0.002 0.000 0.292 190 T C 0.830 175.615 174.700 0.141 0.000 1.064 190 T CA -0.543 61.639 62.100 0.137 0.000 1.011 190 T CB 1.722 70.688 68.868 0.164 0.000 1.152 190 T HN 0.159 nan 8.240 nan 0.000 0.510 191 S N 0.883 116.631 115.700 0.079 0.000 2.420 191 S HA -0.093 4.376 4.470 -0.002 0.000 0.237 191 S C 2.021 176.730 174.600 0.180 0.000 1.023 191 S CA 1.481 59.736 58.200 0.093 0.000 0.991 191 S CB -0.594 62.589 63.200 -0.028 0.000 0.792 191 S HN 0.757 nan 8.310 nan 0.000 0.488 192 S N 1.220 117.004 115.700 0.140 0.000 2.555 192 S HA -0.014 4.455 4.470 -0.002 0.000 0.230 192 S C 0.802 175.483 174.600 0.135 0.000 0.978 192 S CA 0.422 58.698 58.200 0.127 0.000 0.934 192 S CB -0.161 63.143 63.200 0.173 0.000 0.766 192 S HN 0.456 nan 8.310 nan 0.000 0.533 193 D N -0.126 120.390 120.400 0.194 0.000 2.328 193 D HA 0.065 4.704 4.640 -0.002 0.000 0.226 193 D C -0.479 175.784 176.300 -0.061 0.000 1.066 193 D CA 0.249 54.309 54.000 0.100 0.000 0.861 193 D CB 0.141 41.075 40.800 0.222 0.000 0.912 193 D HN 0.417 nan 8.370 nan 0.000 0.521 194 W N 0.315 121.634 121.300 0.032 0.000 2.573 194 W HA 0.476 5.136 4.660 -0.001 0.000 0.326 194 W C 0.707 177.181 176.519 -0.075 0.000 1.049 194 W CA -0.466 56.884 57.345 0.007 0.000 1.220 194 W CB 1.732 31.184 29.460 -0.015 0.000 1.373 194 W HN -0.416 nan 8.180 nan 0.000 0.507 195 T N 1.864 116.500 114.554 0.136 0.000 2.645 195 T HA 0.688 5.037 4.350 -0.002 0.000 0.300 195 T C -1.789 172.966 174.700 0.090 0.000 1.210 195 T CA -0.644 61.438 62.100 -0.030 0.000 1.034 195 T CB 0.396 69.153 68.868 -0.185 0.000 1.537 195 T HN 0.217 nan 8.240 nan 0.000 0.492 196 F N 0.371 120.357 119.950 0.059 0.000 2.593 196 F HA 0.774 5.300 4.527 -0.001 0.000 0.320 196 F C -0.573 175.273 175.800 0.077 0.000 1.060 196 F CA -1.209 56.849 58.000 0.098 0.000 0.940 196 F CB 0.912 39.993 39.000 0.136 0.000 1.268 196 F HN 0.351 nan 8.300 nan 0.000 0.475 197 D N 2.611 123.183 120.400 0.287 0.000 2.316 197 D HA 0.318 4.957 4.640 -0.002 0.000 0.245 197 D C -1.924 174.563 176.300 0.311 0.000 1.171 197 D CA -2.519 51.587 54.000 0.177 0.000 0.856 197 D CB 1.747 42.630 40.800 0.137 0.000 1.090 197 D HN 0.231 nan 8.370 nan 0.000 0.476 198 P HA -0.048 nan 4.420 nan 0.000 0.220 198 P C 1.121 178.537 177.300 0.195 0.000 1.148 198 P CA 0.917 64.187 63.100 0.284 0.000 0.803 198 P CB 0.356 32.150 31.700 0.156 0.000 0.782 199 R N -0.362 120.222 120.500 0.140 0.000 2.093 199 R HA -0.040 4.299 4.340 -0.002 0.000 0.224 199 R C 2.327 178.697 176.300 0.117 0.000 1.101 199 R CA 0.935 57.098 56.100 0.105 0.000 0.979 199 R CB -0.495 29.849 30.300 0.074 0.000 0.877 199 R HN 0.273 nan 8.270 nan 0.000 0.441 200 E N 0.908 121.190 120.200 0.137 0.000 2.106 200 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 200 E C 1.867 178.559 176.600 0.154 0.000 0.984 200 E CA 0.709 57.190 56.400 0.135 0.000 0.806 200 E CB 0.103 29.890 29.700 0.145 0.000 0.750 200 E HN 0.068 nan 8.360 nan 0.000 0.458 201 L N 1.777 123.118 121.223 0.197 0.000 1.994 201 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 201 L C 2.280 179.301 176.870 0.252 0.000 1.071 201 L CA 2.367 57.325 54.840 0.196 0.000 0.745 201 L CB -0.704 41.455 42.059 0.167 0.000 0.892 201 L HN 0.194 nan 8.230 nan 0.000 0.431 202 E N -0.781 119.527 120.200 0.179 0.000 2.130 202 E HA -0.263 4.086 4.350 -0.002 0.000 0.196 202 E C 2.100 178.803 176.600 0.172 0.000 0.998 202 E CA 1.566 58.049 56.400 0.137 0.000 0.806 202 E CB -0.231 29.517 29.700 0.079 0.000 0.738 202 E HN 0.684 nan 8.360 nan 0.000 0.459 203 S N -0.460 115.322 115.700 0.136 0.000 2.507 203 S HA -0.040 4.429 4.470 -0.002 0.000 0.235 203 S C 1.518 176.165 174.600 0.078 0.000 0.988 203 S CA 0.409 58.669 58.200 0.101 0.000 0.944 203 S CB -0.002 63.246 63.200 0.080 0.000 0.762 203 S HN 0.112 nan 8.310 nan 0.000 0.526 204 K N 0.504 120.959 120.400 0.092 0.000 2.305 204 K HA 0.258 4.577 4.320 -0.002 0.000 0.199 204 K C -0.321 176.206 176.600 -0.122 0.000 1.047 204 K CA 0.038 56.313 56.287 -0.019 0.000 0.976 204 K CB -0.435 32.030 32.500 -0.059 0.000 0.765 204 K HN 0.458 nan 8.250 nan 0.000 0.474 205 F N 1.753 121.581 119.950 -0.205 0.000 2.438 205 F HA 0.061 4.587 4.527 -0.001 0.000 0.356 205 F C 1.277 176.845 175.800 -0.387 0.000 1.099 205 F CA -0.230 57.519 58.000 -0.419 0.000 1.185 205 F CB 0.805 39.358 39.000 -0.745 0.000 1.115 205 F HN -0.091 nan 8.300 nan 0.000 0.526 206 S N 0.295 115.888 115.700 -0.178 0.000 2.900 206 S HA 0.373 4.842 4.470 -0.002 0.000 0.320 206 S C 0.750 175.365 174.600 0.025 0.000 1.130 206 S CA 0.014 58.190 58.200 -0.040 0.000 0.863 206 S CB 1.010 64.193 63.200 -0.028 0.000 1.295 206 S HN 0.462 nan 8.310 nan 0.000 0.596 207 S N -0.196 115.546 115.700 0.069 0.000 2.562 207 S HA 0.173 4.642 4.470 -0.002 0.000 0.221 207 S C 1.118 175.728 174.600 0.017 0.000 0.975 207 S CA -0.041 58.206 58.200 0.078 0.000 0.918 207 S CB -0.362 62.877 63.200 0.066 0.000 0.772 207 S HN 0.530 nan 8.310 nan 0.000 0.531 208 K N 1.628 122.013 120.400 -0.025 0.000 2.400 208 K HA 0.154 4.473 4.320 -0.002 0.000 0.194 208 K C 0.043 176.586 176.600 -0.095 0.000 1.033 208 K CA 0.235 56.488 56.287 -0.057 0.000 1.021 208 K CB -0.262 32.198 32.500 -0.067 0.000 0.808 208 K HN 0.377 nan 8.250 nan 0.000 0.505 209 T N 2.106 116.587 114.554 -0.123 0.000 2.853 209 T HA 0.012 4.361 4.350 -0.002 0.000 0.298 209 T C 1.187 175.810 174.700 -0.129 0.000 0.978 209 T CA 0.304 62.282 62.100 -0.203 0.000 1.152 209 T CB 1.260 69.912 68.868 -0.360 0.000 0.914 209 T HN -0.028 nan 8.240 nan 0.000 0.539 210 K N 2.163 122.473 120.400 -0.150 0.000 2.244 210 K HA 0.487 4.806 4.320 -0.002 0.000 0.200 210 K C 0.356 176.887 176.600 -0.114 0.000 1.052 210 K CA 0.457 56.678 56.287 -0.109 0.000 0.980 210 K CB 0.422 32.853 32.500 -0.115 0.000 0.838 210 K HN 0.739 nan 8.250 nan 0.000 0.481 211 A N -0.166 122.548 122.820 -0.177 0.000 2.610 211 A HA 0.585 4.904 4.320 -0.002 0.000 0.291 211 A C -1.694 175.737 177.584 -0.255 0.000 1.086 211 A CA -0.698 51.235 52.037 -0.174 0.000 0.677 211 A CB 0.683 19.590 19.000 -0.156 0.000 1.278 211 A HN 0.179 nan 8.150 nan 0.000 0.414 212 I N 0.849 121.297 120.570 -0.204 0.000 2.474 212 I HA 0.630 4.799 4.170 -0.002 0.000 0.294 212 I C -1.211 174.785 176.117 -0.201 0.000 1.005 212 I CA -1.165 60.005 61.300 -0.216 0.000 1.113 212 I CB 1.135 39.056 38.000 -0.132 0.000 1.289 212 I HN 0.560 nan 8.210 nan 0.000 0.436 213 I N 7.914 128.338 120.570 -0.243 0.000 2.315 213 I HA 0.252 4.421 4.170 -0.002 0.000 0.291 213 I C -0.708 175.266 176.117 -0.238 0.000 1.006 213 I CA -0.535 60.575 61.300 -0.317 0.000 1.265 213 I CB 1.472 39.151 38.000 -0.536 0.000 1.387 213 I HN 0.412 nan 8.210 nan 0.000 0.475 214 L N 7.986 129.071 121.223 -0.229 0.000 2.329 214 L HA 0.478 4.817 4.340 -0.002 0.000 0.279 214 L C -0.543 176.229 176.870 -0.163 0.000 1.014 214 L CA -0.030 54.683 54.840 -0.212 0.000 0.814 214 L CB 1.434 43.344 42.059 -0.249 0.000 1.257 214 L HN 0.623 nan 8.230 nan 0.000 0.424 215 N N 2.941 121.591 118.700 -0.083 0.000 2.623 215 N HA 0.302 5.041 4.740 -0.002 0.000 0.256 215 N C -1.584 173.956 175.510 0.049 0.000 1.045 215 N CA -0.137 52.940 53.050 0.044 0.000 0.863 215 N CB 0.994 39.618 38.487 0.229 0.000 1.182 215 N HN 0.723 nan 8.380 nan 0.000 0.523 216 T N 2.751 117.307 114.554 0.004 0.000 2.916 216 T HA 0.474 4.823 4.350 -0.002 0.000 0.298 216 T C -2.826 171.998 174.700 0.206 0.000 1.031 216 T CA -1.557 60.618 62.100 0.126 0.000 0.993 216 T CB 1.638 70.527 68.868 0.034 0.000 1.045 216 T HN 0.245 nan 8.240 nan 0.000 0.454 217 P HA 0.093 nan 4.420 nan 0.000 0.268 217 P C -0.834 176.602 177.300 0.228 0.000 1.208 217 P CA -0.121 63.100 63.100 0.203 0.000 0.777 217 P CB 0.244 31.993 31.700 0.081 0.000 0.875 218 H N 2.769 121.914 119.070 0.126 0.000 2.502 218 H HA 0.240 4.795 4.556 -0.001 0.000 0.327 218 H C -0.502 174.824 175.328 -0.003 0.000 1.099 218 H CA -0.322 55.802 56.048 0.126 0.000 1.323 218 H CB 0.666 30.539 29.762 0.185 0.000 1.450 218 H HN 0.235 nan 8.280 nan 0.000 0.502 219 N N 6.099 124.572 118.700 -0.377 0.000 2.444 219 N HA 0.171 4.910 4.740 -0.002 0.000 0.262 219 N C -2.214 172.845 175.510 -0.752 0.000 0.974 219 N CA -2.235 50.574 53.050 -0.401 0.000 0.933 219 N CB 1.746 40.140 38.487 -0.154 0.000 1.137 219 N HN 0.398 nan 8.380 nan 0.000 0.498 220 P HA 0.110 nan 4.420 nan 0.000 0.272 220 P C 0.863 178.036 177.300 -0.212 0.000 1.276 220 P CA 0.135 62.895 63.100 -0.566 0.000 0.871 220 P CB 0.374 31.586 31.700 -0.814 0.000 1.313 221 L N -4.062 117.133 121.223 -0.046 0.000 2.585 221 L HA 0.647 4.986 4.340 -0.002 0.000 0.226 221 L C 1.266 178.097 176.870 -0.065 0.000 1.113 221 L CA 1.045 55.804 54.840 -0.134 0.000 0.876 221 L CB -1.062 40.777 42.059 -0.367 0.000 1.072 221 L HN 0.062 nan 8.230 nan 0.000 0.468 222 G N 0.406 109.226 108.800 0.033 0.000 2.132 222 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.234 222 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.234 222 G C 0.243 175.152 174.900 0.016 0.000 0.989 222 G CA 0.382 45.498 45.100 0.027 0.000 0.676 222 G HN 0.598 nan 8.290 nan 0.000 0.522 223 K N 0.596 121.026 120.400 0.051 0.000 2.339 223 K HA 0.479 4.798 4.320 -0.002 0.000 0.286 223 K C 0.241 176.910 176.600 0.115 0.000 1.050 223 K CA -0.485 55.809 56.287 0.010 0.000 0.956 223 K CB 0.717 33.152 32.500 -0.110 0.000 0.990 223 K HN 0.013 nan 8.250 nan 0.000 0.475 224 V N 6.804 126.730 119.914 0.020 0.000 2.320 224 V HA 0.116 4.235 4.120 -0.002 0.000 0.265 224 V C -0.498 175.689 176.094 0.155 0.000 1.048 224 V CA -0.640 61.717 62.300 0.095 0.000 0.865 224 V CB -0.290 31.529 31.823 -0.007 0.000 1.043 224 V HN 0.674 nan 8.190 nan 0.000 0.474 225 Y N 3.270 123.596 120.300 0.044 0.000 2.712 225 Y HA 0.127 4.676 4.550 -0.002 0.000 0.333 225 Y C 1.605 177.527 175.900 0.038 0.000 1.225 225 Y CA 0.217 58.356 58.100 0.067 0.000 1.499 225 Y CB 0.718 39.235 38.460 0.095 0.000 1.288 225 Y HN 0.718 nan 8.280 nan 0.000 0.575 226 T N 0.346 114.993 114.554 0.155 0.000 2.882 226 T HA 0.188 4.537 4.350 -0.002 0.000 0.287 226 T C 1.209 175.964 174.700 0.092 0.000 1.014 226 T CA -0.859 61.299 62.100 0.097 0.000 1.049 226 T CB 1.393 70.293 68.868 0.053 0.000 1.001 226 T HN 0.804 nan 8.240 nan 0.000 0.525 227 R N 0.502 121.033 120.500 0.052 0.000 2.133 227 R HA -0.216 4.123 4.340 -0.002 0.000 0.247 227 R C 2.207 178.539 176.300 0.054 0.000 1.151 227 R CA 2.067 58.190 56.100 0.039 0.000 0.971 227 R CB -0.354 29.958 30.300 0.020 0.000 0.866 227 R HN 0.746 nan 8.270 nan 0.000 0.447 228 Q N 0.014 119.841 119.800 0.044 0.000 2.172 228 Q HA -0.099 4.240 4.340 -0.002 0.000 0.200 228 Q C 1.755 177.794 176.000 0.065 0.000 0.964 228 Q CA 1.627 57.452 55.803 0.036 0.000 0.855 228 Q CB 0.103 28.843 28.738 0.004 0.000 0.918 228 Q HN 0.486 nan 8.270 nan 0.000 0.444 229 E N 0.268 120.522 120.200 0.090 0.000 2.051 229 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 229 E C 1.850 178.671 176.600 0.369 0.000 0.991 229 E CA 0.942 57.478 56.400 0.227 0.000 0.799 229 E CB -0.156 29.705 29.700 0.268 0.000 0.748 229 E HN 0.306 nan 8.360 nan 0.000 0.449 230 L N 0.735 122.106 121.223 0.246 0.000 2.083 230 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 230 L C 2.677 179.621 176.870 0.123 0.000 1.083 230 L CA 0.896 55.835 54.840 0.164 0.000 0.752 230 L CB -0.323 41.783 42.059 0.078 0.000 0.899 230 L HN 0.139 nan 8.230 nan 0.000 0.433 231 Q N 0.180 120.044 119.800 0.107 0.000 2.084 231 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 231 Q C 2.145 178.196 176.000 0.086 0.000 0.978 231 Q CA 1.688 57.536 55.803 0.076 0.000 0.844 231 Q CB -0.322 28.447 28.738 0.052 0.000 0.898 231 Q HN 0.301 nan 8.270 nan 0.000 0.426 232 V N 0.309 120.308 119.914 0.141 0.000 2.343 232 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 232 V C 2.198 178.360 176.094 0.113 0.000 1.051 232 V CA 1.862 64.257 62.300 0.158 0.000 1.036 232 V CB -0.570 31.437 31.823 0.307 0.000 0.654 232 V HN 0.368 nan 8.190 nan 0.000 0.451 233 I N 0.454 121.112 120.570 0.148 0.000 2.179 233 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 233 I C 2.716 178.845 176.117 0.020 0.000 1.088 233 I CA 1.491 62.830 61.300 0.065 0.000 1.357 233 I CB -0.709 37.331 38.000 0.067 0.000 1.051 233 I HN 0.278 nan 8.210 nan 0.000 0.409 234 A N 0.909 123.750 122.820 0.034 0.000 1.859 234 A HA -0.290 4.029 4.320 -0.002 0.000 0.217 234 A C 1.979 179.559 177.584 -0.008 0.000 1.198 234 A CA 2.383 54.432 52.037 0.021 0.000 0.629 234 A CB -0.841 18.178 19.000 0.032 0.000 0.830 234 A HN 0.371 nan 8.150 nan 0.000 0.446 235 D N -0.004 120.387 120.400 -0.016 0.000 2.133 235 D HA -0.180 4.459 4.640 -0.002 0.000 0.192 235 D C 1.886 178.125 176.300 -0.103 0.000 1.001 235 D CA 1.476 55.451 54.000 -0.042 0.000 0.844 235 D CB -0.440 40.341 40.800 -0.031 0.000 0.944 235 D HN 0.485 nan 8.370 nan 0.000 0.447 236 L N 0.035 121.137 121.223 -0.202 0.000 2.109 236 L HA -0.119 4.220 4.340 -0.002 0.000 0.207 236 L C 2.611 179.275 176.870 -0.344 0.000 1.086 236 L CA 0.593 55.157 54.840 -0.461 0.000 0.760 236 L CB -0.213 41.248 42.059 -0.997 0.000 0.910 236 L HN 0.132 nan 8.230 nan 0.000 0.437 237 C N -1.108 118.128 119.300 -0.105 0.000 2.446 237 C HA -0.096 4.363 4.460 -0.002 0.000 0.277 237 C C 2.793 177.825 174.990 0.069 0.000 1.275 237 C CA 0.198 59.277 59.018 0.103 0.000 1.727 237 C CB -0.515 27.291 27.740 0.110 0.000 2.010 237 C HN 0.320 nan 8.230 nan 0.000 0.486 238 V N 1.643 121.567 119.914 0.017 0.000 2.237 238 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 238 V C 2.606 178.690 176.094 -0.018 0.000 1.046 238 V CA 2.234 64.540 62.300 0.009 0.000 1.007 238 V CB -0.785 31.040 31.823 0.003 0.000 0.638 238 V HN 0.571 nan 8.190 nan 0.000 0.445 239 K N -0.841 119.521 120.400 -0.063 0.000 2.103 239 K HA -0.230 4.089 4.320 -0.002 0.000 0.207 239 K C 1.974 178.446 176.600 -0.213 0.000 1.048 239 K CA 1.811 58.011 56.287 -0.144 0.000 0.930 239 K CB -0.197 32.188 32.500 -0.192 0.000 0.716 239 K HN 0.608 nan 8.250 nan 0.000 0.444 240 H N -0.452 118.608 119.070 -0.018 0.000 2.575 240 H HA -0.015 4.540 4.556 -0.001 0.000 0.267 240 H C -0.196 175.172 175.328 0.066 0.000 0.966 240 H CA 0.656 56.741 56.048 0.061 0.000 1.165 240 H CB 0.337 30.219 29.762 0.199 0.000 1.433 240 H HN 0.335 nan 8.280 nan 0.000 0.544 241 D N 1.962 122.437 120.400 0.126 0.000 2.760 241 D HA -0.137 4.502 4.640 -0.002 0.000 0.244 241 D C -0.047 176.320 176.300 0.111 0.000 1.123 241 D CA 1.036 55.091 54.000 0.091 0.000 0.719 241 D CB -0.918 39.914 40.800 0.054 0.000 1.045 241 D HN 0.537 nan 8.370 nan 0.000 0.426 242 T N -2.337 112.303 114.554 0.144 0.000 2.949 242 T HA 0.715 5.064 4.350 -0.002 0.000 0.287 242 T C 0.217 174.955 174.700 0.064 0.000 1.034 242 T CA -1.213 60.954 62.100 0.113 0.000 1.018 242 T CB 1.453 70.429 68.868 0.181 0.000 1.135 242 T HN 0.037 nan 8.240 nan 0.000 0.532 243 L N 0.803 122.031 121.223 0.008 0.000 2.399 243 L HA 0.545 4.884 4.340 -0.002 0.000 0.266 243 L C 0.414 177.262 176.870 -0.037 0.000 1.114 243 L CA -0.848 53.973 54.840 -0.032 0.000 0.804 243 L CB 1.011 43.026 42.059 -0.073 0.000 1.146 243 L HN 1.033 nan 8.230 nan 0.000 0.451 244 C N 4.409 123.674 119.300 -0.058 0.000 2.340 244 C HA 0.644 5.103 4.460 -0.002 0.000 0.323 244 C C -0.103 174.815 174.990 -0.119 0.000 1.260 244 C CA -0.775 58.197 59.018 -0.076 0.000 1.464 244 C CB -0.535 27.178 27.740 -0.046 0.000 2.156 244 C HN 0.621 nan 8.230 nan 0.000 0.476 245 I N 5.458 125.936 120.570 -0.153 0.000 2.307 245 I HA 0.269 4.438 4.170 -0.002 0.000 0.289 245 I C 0.406 176.410 176.117 -0.189 0.000 1.021 245 I CA 0.439 61.633 61.300 -0.176 0.000 1.224 245 I CB 1.411 39.288 38.000 -0.205 0.000 1.376 245 I HN 0.652 nan 8.210 nan 0.000 0.470 246 S N 4.945 120.553 115.700 -0.153 0.000 2.448 246 S HA 0.195 4.664 4.470 -0.002 0.000 0.320 246 S C -0.563 173.959 174.600 -0.130 0.000 1.071 246 S CA -0.655 57.462 58.200 -0.138 0.000 1.113 246 S CB 0.395 63.536 63.200 -0.098 0.000 0.972 246 S HN 0.540 nan 8.310 nan 0.000 0.465 247 D N 4.084 124.404 120.400 -0.132 0.000 2.428 247 D HA 0.204 4.843 4.640 -0.002 0.000 0.221 247 D C -0.152 176.088 176.300 -0.100 0.000 1.123 247 D CA -0.239 53.689 54.000 -0.120 0.000 0.869 247 D CB 0.626 41.390 40.800 -0.060 0.000 1.032 247 D HN 0.646 nan 8.370 nan 0.000 0.506 248 E N 2.936 123.053 120.200 -0.137 0.000 3.167 248 E HA 0.061 4.410 4.350 -0.002 0.000 0.210 248 E C 1.663 178.103 176.600 -0.267 0.000 1.004 248 E CA -0.131 56.196 56.400 -0.123 0.000 1.256 248 E CB 0.904 30.586 29.700 -0.030 0.000 1.193 248 E HN 0.398 nan 8.360 nan 0.000 0.448 249 V N -1.888 117.796 119.914 -0.384 0.000 2.490 249 V HA -0.242 3.877 4.120 -0.002 0.000 0.250 249 V C 1.276 177.020 176.094 -0.584 0.000 1.061 249 V CA 1.305 63.275 62.300 -0.551 0.000 1.064 249 V CB -0.775 30.616 31.823 -0.721 0.000 0.670 249 V HN 0.316 nan 8.190 nan 0.000 0.461 250 Y N 2.446 122.596 120.300 -0.250 0.000 2.470 250 Y HA 0.243 4.792 4.550 -0.002 0.000 0.302 250 Y C 2.310 178.021 175.900 -0.315 0.000 1.194 250 Y CA -0.019 57.910 58.100 -0.284 0.000 1.271 250 Y CB -1.009 37.260 38.460 -0.319 0.000 1.092 250 Y HN 0.559 nan 8.280 nan 0.000 0.513 251 E N -0.938 119.029 120.200 -0.388 0.000 2.171 251 E HA -0.268 4.081 4.350 -0.002 0.000 0.197 251 E C 0.965 177.131 176.600 -0.724 0.000 0.997 251 E CA 1.788 57.678 56.400 -0.851 0.000 0.810 251 E CB -0.650 28.316 29.700 -1.224 0.000 0.738 251 E HN 0.610 nan 8.360 nan 0.000 0.467 252 W N 1.275 122.430 121.300 -0.242 0.000 2.584 252 W HA 0.189 4.848 4.660 -0.002 0.000 0.264 252 W C 0.831 177.256 176.519 -0.155 0.000 1.264 252 W CA -0.171 57.066 57.345 -0.180 0.000 1.306 252 W CB 0.207 29.569 29.460 -0.163 0.000 1.110 252 W HN -0.065 nan 8.180 nan 0.000 0.606 253 L N 2.027 123.236 121.223 -0.023 0.000 2.598 253 L HA 0.274 4.613 4.340 -0.002 0.000 0.241 253 L C -0.031 176.574 176.870 -0.441 0.000 1.244 253 L CA -0.545 54.190 54.840 -0.175 0.000 1.198 253 L CB -0.499 41.481 42.059 -0.133 0.000 1.448 253 L HN -0.280 nan 8.230 nan 0.000 0.406 254 V N -1.259 118.433 119.914 -0.370 0.000 2.540 254 V HA 0.527 4.646 4.120 -0.002 0.000 0.302 254 V C -0.546 175.367 176.094 -0.302 0.000 1.035 254 V CA -0.448 61.629 62.300 -0.372 0.000 0.873 254 V CB 1.618 33.400 31.823 -0.070 0.000 0.992 254 V HN 0.248 nan 8.190 nan 0.000 0.428 255 Y N 1.802 122.191 120.300 0.148 0.000 2.340 255 Y HA 0.501 5.050 4.550 -0.002 0.000 0.327 255 Y C 1.571 177.593 175.900 0.203 0.000 1.321 255 Y CA -0.651 57.544 58.100 0.159 0.000 1.433 255 Y CB 0.249 38.791 38.460 0.137 0.000 1.373 255 Y HN 0.723 nan 8.280 nan 0.000 0.538 256 T N 1.701 116.450 114.554 0.325 0.000 2.819 256 T HA 0.273 4.622 4.350 -0.002 0.000 0.282 256 T C 0.951 175.722 174.700 0.119 0.000 1.013 256 T CA 1.735 63.945 62.100 0.182 0.000 1.159 256 T CB -0.657 68.290 68.868 0.130 0.000 1.007 256 T HN 1.060 nan 8.240 nan 0.000 0.514 257 G N 2.775 111.575 108.800 -0.001 0.000 2.132 257 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.234 257 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.234 257 G C -0.083 174.510 174.900 -0.512 0.000 0.989 257 G CA -0.174 44.799 45.100 -0.211 0.000 0.676 257 G HN 0.882 nan 8.290 nan 0.000 0.522 258 H N -0.729 118.380 119.070 0.065 0.000 2.980 258 H HA 0.664 5.219 4.556 -0.001 0.000 0.367 258 H C -0.791 174.564 175.328 0.045 0.000 1.206 258 H CA 0.143 56.223 56.048 0.053 0.000 1.126 258 H CB 2.106 31.904 29.762 0.060 0.000 1.838 258 H HN 0.175 nan 8.280 nan 0.000 0.552 259 T N 0.567 115.217 114.554 0.160 0.000 2.928 259 T HA 0.083 4.432 4.350 -0.002 0.000 0.296 259 T C -0.412 174.332 174.700 0.074 0.000 1.000 259 T CA -0.772 61.386 62.100 0.097 0.000 0.989 259 T CB 1.404 70.305 68.868 0.055 0.000 1.005 259 T HN 0.517 nan 8.240 nan 0.000 0.442 260 H N 2.377 121.437 119.070 -0.018 0.000 3.046 260 H HA 0.398 4.953 4.556 -0.002 0.000 0.303 260 H C -0.617 174.673 175.328 -0.064 0.000 1.002 260 H CA 0.449 56.459 56.048 -0.062 0.000 1.460 260 H CB 0.106 29.773 29.762 -0.158 0.000 1.493 260 H HN 0.311 nan 8.280 nan 0.000 0.559 261 V N 6.704 126.313 119.914 -0.507 0.000 2.495 261 V HA 0.220 4.339 4.120 -0.002 0.000 0.298 261 V C -0.186 175.621 176.094 -0.477 0.000 1.031 261 V CA -1.033 61.069 62.300 -0.330 0.000 0.871 261 V CB 1.680 33.413 31.823 -0.150 0.000 0.988 261 V HN 0.761 nan 8.190 nan 0.000 0.432 262 K N 4.032 124.254 120.400 -0.296 0.000 2.285 262 K HA 0.384 4.703 4.320 -0.002 0.000 0.286 262 K C 1.023 177.535 176.600 -0.147 0.000 1.072 262 K CA -0.313 55.843 56.287 -0.217 0.000 0.913 262 K CB 1.622 33.968 32.500 -0.255 0.000 1.067 262 K HN 0.634 nan 8.250 nan 0.000 0.479 263 I N 2.750 123.257 120.570 -0.105 0.000 2.315 263 I HA -0.330 3.839 4.170 -0.002 0.000 0.251 263 I C 1.852 177.971 176.117 0.002 0.000 1.125 263 I CA 1.399 62.673 61.300 -0.045 0.000 1.392 263 I CB 0.115 38.091 38.000 -0.041 0.000 1.065 263 I HN 0.777 nan 8.210 nan 0.000 0.424 264 A N -0.307 122.526 122.820 0.022 0.000 2.172 264 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 264 A C 2.095 179.808 177.584 0.215 0.000 1.154 264 A CA 1.756 53.887 52.037 0.156 0.000 0.701 264 A CB -0.942 18.235 19.000 0.295 0.000 0.789 264 A HN 0.599 nan 8.150 nan 0.000 0.465 265 T N -3.268 111.312 114.554 0.044 0.000 3.081 265 T HA 0.369 4.718 4.350 -0.002 0.000 0.250 265 T C 0.350 175.081 174.700 0.052 0.000 1.100 265 T CA -0.279 61.845 62.100 0.041 0.000 1.038 265 T CB -0.346 68.477 68.868 -0.075 0.000 0.962 265 T HN 0.016 nan 8.240 nan 0.000 0.516 266 L N 2.480 123.734 121.223 0.050 0.000 2.417 266 L HA 0.424 4.763 4.340 -0.002 0.000 0.268 266 L C -2.220 174.692 176.870 0.070 0.000 1.158 266 L CA -2.225 52.643 54.840 0.046 0.000 0.819 266 L CB 0.059 42.139 42.059 0.034 0.000 1.112 266 L HN -0.031 nan 8.230 nan 0.000 0.458 267 P HA 0.113 nan 4.420 nan 0.000 0.261 267 P C 0.687 178.030 177.300 0.072 0.000 1.173 267 P CA 0.987 64.124 63.100 0.060 0.000 0.760 267 P CB 0.418 32.142 31.700 0.040 0.000 0.783 268 G N 2.768 111.624 108.800 0.093 0.000 2.184 268 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.264 268 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.264 268 G C 0.833 175.799 174.900 0.110 0.000 0.975 268 G CA 0.188 45.345 45.100 0.095 0.000 0.642 268 G HN 0.413 nan 8.290 nan 0.000 0.536 269 M N -0.902 118.777 119.600 0.132 0.000 2.516 269 M HA 0.239 4.718 4.480 -0.002 0.000 0.259 269 M C 2.055 178.444 176.300 0.148 0.000 1.146 269 M CA 0.308 55.677 55.300 0.114 0.000 1.122 269 M CB -0.945 31.708 32.600 0.088 0.000 1.341 269 M HN 0.584 nan 8.290 nan 0.000 0.478 270 W N 3.404 124.749 121.300 0.076 0.000 2.342 270 W HA -0.207 4.452 4.660 -0.001 0.000 0.297 270 W C 1.297 177.863 176.519 0.079 0.000 1.213 270 W CA 1.887 59.290 57.345 0.097 0.000 1.251 270 W CB -0.047 29.476 29.460 0.106 0.000 1.136 270 W HN 0.300 nan 8.180 nan 0.000 0.526 271 E N 1.234 121.474 120.200 0.066 0.000 2.482 271 E HA -0.166 4.183 4.350 -0.002 0.000 0.196 271 E C 1.418 178.019 176.600 0.002 0.000 1.047 271 E CA 0.839 57.263 56.400 0.040 0.000 0.869 271 E CB -0.598 29.231 29.700 0.215 0.000 0.836 271 E HN 0.587 nan 8.360 nan 0.000 0.520 272 R N -0.083 120.385 120.500 -0.053 0.000 2.600 272 R HA 0.305 4.644 4.340 -0.002 0.000 0.392 272 R C -0.298 175.937 176.300 -0.108 0.000 1.032 272 R CA -0.289 55.782 56.100 -0.048 0.000 1.139 272 R CB 0.275 30.585 30.300 0.016 0.000 1.400 272 R HN -0.166 nan 8.270 nan 0.000 0.566 273 T N 1.960 116.402 114.554 -0.186 0.000 2.848 273 T HA 0.473 4.822 4.350 -0.002 0.000 0.285 273 T C -0.543 174.010 174.700 -0.244 0.000 0.995 273 T CA -0.562 61.439 62.100 -0.165 0.000 0.970 273 T CB 2.163 70.981 68.868 -0.083 0.000 0.976 273 T HN 0.021 nan 8.240 nan 0.000 0.441 274 I N 3.325 123.779 120.570 -0.193 0.000 2.339 274 I HA 0.361 4.530 4.170 -0.002 0.000 0.290 274 I C 0.276 176.315 176.117 -0.130 0.000 0.994 274 I CA -0.472 60.716 61.300 -0.187 0.000 1.191 274 I CB 1.271 39.167 38.000 -0.174 0.000 1.343 274 I HN 0.593 nan 8.210 nan 0.000 0.458 275 T N 7.320 121.817 114.554 -0.094 0.000 2.807 275 T HA 0.637 4.986 4.350 -0.002 0.000 0.279 275 T C 0.078 174.724 174.700 -0.090 0.000 0.993 275 T CA -0.339 61.731 62.100 -0.052 0.000 0.970 275 T CB 1.671 70.578 68.868 0.066 0.000 0.950 275 T HN 0.254 nan 8.240 nan 0.000 0.441 276 I N 2.303 122.790 120.570 -0.139 0.000 2.377 276 I HA 0.644 4.813 4.170 -0.002 0.000 0.293 276 I C 0.790 176.695 176.117 -0.355 0.000 0.987 276 I CA -0.442 60.720 61.300 -0.231 0.000 1.185 276 I CB 1.720 39.596 38.000 -0.206 0.000 1.341 276 I HN 0.730 nan 8.210 nan 0.000 0.455 277 G N 2.783 111.149 108.800 -0.725 0.000 2.685 277 G HA2 0.658 4.617 3.960 -0.002 0.000 0.298 277 G HA3 0.658 4.617 3.960 -0.002 0.000 0.298 277 G C -1.537 172.530 174.900 -1.388 0.000 1.277 277 G CA -0.478 44.063 45.100 -0.932 0.000 0.986 277 G HN 0.455 nan 8.290 nan 0.000 0.487 278 S N -1.570 113.506 115.700 -1.040 0.000 2.614 278 S HA 0.538 5.007 4.470 -0.002 0.000 0.275 278 S C 0.971 175.425 174.600 -0.243 0.000 1.161 278 S CA 0.354 58.135 58.200 -0.698 0.000 0.969 278 S CB 1.442 64.402 63.200 -0.399 0.000 1.059 278 S HN 1.313 nan 8.310 nan 0.000 0.482 279 A N 4.039 126.893 122.820 0.057 0.000 1.902 279 A HA 0.113 4.432 4.320 -0.002 0.000 0.217 279 A C 2.075 179.744 177.584 0.142 0.000 1.181 279 A CA 2.088 54.358 52.037 0.388 0.000 0.623 279 A CB -1.405 17.894 19.000 0.497 0.000 0.818 279 A HN 1.146 nan 8.150 nan 0.000 0.443 280 G N -0.507 108.322 108.800 0.049 0.000 2.450 280 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.220 280 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.220 280 G C 1.614 176.516 174.900 0.003 0.000 1.130 280 G CA 1.296 46.392 45.100 -0.006 0.000 0.760 280 G HN 0.414 nan 8.290 nan 0.000 0.557 281 K N 0.159 120.551 120.400 -0.014 0.000 2.099 281 K HA 0.084 4.403 4.320 -0.002 0.000 0.203 281 K C 2.726 179.366 176.600 0.067 0.000 1.047 281 K CA 1.031 57.328 56.287 0.017 0.000 0.963 281 K CB -1.225 31.162 32.500 -0.189 0.000 0.759 281 K HN 0.187 nan 8.250 nan 0.000 0.451 282 T N 0.775 115.363 114.554 0.057 0.000 2.720 282 T HA -0.088 4.261 4.350 -0.002 0.000 0.268 282 T C 0.919 175.457 174.700 -0.269 0.000 1.037 282 T CA 1.309 63.386 62.100 -0.039 0.000 1.144 282 T CB -0.175 68.698 68.868 0.008 0.000 0.864 282 T HN 0.050 nan 8.240 nan 0.000 0.444 283 F N 0.614 120.602 119.950 0.063 0.000 2.683 283 F HA 0.387 4.912 4.527 -0.002 0.000 0.306 283 F C 0.989 176.675 175.800 -0.191 0.000 1.102 283 F CA -0.695 57.234 58.000 -0.118 0.000 1.244 283 F CB -0.086 38.660 39.000 -0.423 0.000 1.029 283 F HN -0.117 nan 8.300 nan 0.000 0.545 284 S N 0.469 116.208 115.700 0.065 0.000 3.682 284 S HA -0.137 4.332 4.470 -0.002 0.000 0.354 284 S C 0.017 174.505 174.600 -0.188 0.000 1.034 284 S CA 0.736 58.922 58.200 -0.023 0.000 1.084 284 S CB -2.030 61.199 63.200 0.049 0.000 0.903 284 S HN 0.405 nan 8.310 nan 0.000 0.470 285 V N -2.559 117.202 119.914 -0.255 0.000 2.405 285 V HA 0.449 4.568 4.120 -0.002 0.000 0.253 285 V C 1.092 177.061 176.094 -0.209 0.000 0.963 285 V CA -0.218 61.837 62.300 -0.409 0.000 1.003 285 V CB 0.501 31.673 31.823 -1.084 0.000 1.251 285 V HN 0.243 nan 8.190 nan 0.000 0.520 286 T N 2.148 116.625 114.554 -0.128 0.000 2.946 286 T HA -0.067 4.282 4.350 -0.002 0.000 0.271 286 T C 1.736 176.456 174.700 0.032 0.000 1.104 286 T CA 2.125 64.199 62.100 -0.042 0.000 1.114 286 T CB -0.067 68.765 68.868 -0.061 0.000 0.867 286 T HN 0.873 nan 8.240 nan 0.000 0.513 287 G N -1.137 107.708 108.800 0.074 0.000 3.042 287 G HA2 0.036 3.995 3.960 -0.002 0.000 0.212 287 G HA3 0.036 3.995 3.960 -0.002 0.000 0.212 287 G C 0.765 175.840 174.900 0.292 0.000 1.166 287 G CA -0.326 44.865 45.100 0.151 0.000 0.767 287 G HN 0.442 nan 8.290 nan 0.000 0.546 288 W N 0.355 121.645 121.300 -0.017 0.000 2.737 288 W HA 0.305 4.963 4.660 -0.002 0.000 0.262 288 W C 0.755 177.283 176.519 0.016 0.000 1.282 288 W CA -0.542 56.803 57.345 0.001 0.000 1.386 288 W CB 0.377 29.852 29.460 0.024 0.000 1.099 288 W HN -0.018 nan 8.180 nan 0.000 0.621 289 K N 0.436 120.974 120.400 0.229 0.000 3.257 289 K HA -0.198 4.121 4.320 -0.002 0.000 0.270 289 K C -0.748 175.944 176.600 0.153 0.000 0.984 289 K CA 0.791 57.154 56.287 0.126 0.000 0.739 289 K CB -2.180 30.346 32.500 0.044 0.000 1.351 289 K HN 0.253 nan 8.250 nan 0.000 0.463 290 L N -0.008 121.347 121.223 0.220 0.000 2.349 290 L HA 0.638 4.977 4.340 -0.002 0.000 0.278 290 L C 0.942 177.925 176.870 0.189 0.000 0.996 290 L CA -0.598 54.404 54.840 0.270 0.000 0.825 290 L CB 2.206 44.512 42.059 0.412 0.000 1.243 290 L HN 0.305 nan 8.230 nan 0.000 0.412 291 G N 1.547 110.412 108.800 0.109 0.000 2.818 291 G HA2 0.762 4.721 3.960 -0.002 0.000 0.286 291 G HA3 0.762 4.721 3.960 -0.002 0.000 0.286 291 G C -2.348 172.579 174.900 0.045 0.000 1.364 291 G CA -0.535 44.418 45.100 -0.244 0.000 0.938 291 G HN 0.633 nan 8.290 nan 0.000 0.490 292 W N -1.268 120.065 121.300 0.056 0.000 3.213 292 W HA 0.748 5.407 4.660 -0.001 0.000 0.318 292 W C -0.769 175.716 176.519 -0.056 0.000 1.248 292 W CA -1.244 56.109 57.345 0.012 0.000 1.187 292 W CB 1.074 30.534 29.460 -0.001 0.000 1.403 292 W HN 0.505 nan 8.180 nan 0.000 0.556 293 S N 2.113 117.888 115.700 0.125 0.000 2.472 293 S HA 0.733 5.202 4.470 -0.002 0.000 0.303 293 S C -0.679 173.925 174.600 0.008 0.000 1.099 293 S CA -0.708 57.496 58.200 0.006 0.000 1.077 293 S CB 0.843 64.018 63.200 -0.042 0.000 1.031 293 S HN 0.411 nan 8.310 nan 0.000 0.487 294 I N 2.114 122.653 120.570 -0.052 0.000 2.509 294 I HA 0.787 4.956 4.170 -0.002 0.000 0.293 294 I C 0.548 176.533 176.117 -0.219 0.000 1.020 294 I CA -0.273 60.964 61.300 -0.105 0.000 1.088 294 I CB 2.085 40.007 38.000 -0.130 0.000 1.267 294 I HN 0.847 nan 8.210 nan 0.000 0.430 295 G N 6.085 114.674 108.800 -0.353 0.000 2.325 295 G HA2 0.299 4.258 3.960 -0.002 0.000 0.295 295 G HA3 0.299 4.258 3.960 -0.002 0.000 0.295 295 G C -3.323 171.103 174.900 -0.790 0.000 1.274 295 G CA -0.573 44.048 45.100 -0.798 0.000 0.857 295 G HN 0.295 nan 8.290 nan 0.000 0.499 296 P HA 0.402 nan 4.420 nan 0.000 0.274 296 P C 0.922 178.053 177.300 -0.282 0.000 1.237 296 P CA 0.693 63.523 63.100 -0.450 0.000 0.793 296 P CB 1.509 32.952 31.700 -0.429 0.000 0.977 297 A N 2.504 125.292 122.820 -0.052 0.000 1.940 297 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 297 A C 2.022 179.515 177.584 -0.153 0.000 1.176 297 A CA 1.774 53.768 52.037 -0.071 0.000 0.631 297 A CB -1.887 17.128 19.000 0.025 0.000 0.814 297 A HN 0.809 nan 8.150 nan 0.000 0.446 298 H N -0.821 118.163 119.070 -0.143 0.000 2.521 298 H HA 0.077 4.632 4.556 -0.001 0.000 0.286 298 H C 1.607 176.771 175.328 -0.273 0.000 1.034 298 H CA 1.375 57.312 56.048 -0.185 0.000 1.278 298 H CB -0.405 29.311 29.762 -0.076 0.000 1.386 298 H HN 0.481 nan 8.280 nan 0.000 0.567 299 L N 0.017 120.825 121.223 -0.692 0.000 2.269 299 L HA 0.010 4.349 4.340 -0.002 0.000 0.200 299 L C 2.649 179.303 176.870 -0.360 0.000 1.069 299 L CA 0.020 54.584 54.840 -0.461 0.000 0.804 299 L CB -0.070 41.692 42.059 -0.494 0.000 0.987 299 L HN 0.082 nan 8.230 nan 0.000 0.468 300 I N 1.599 121.957 120.570 -0.354 0.000 2.335 300 I HA -0.294 3.875 4.170 -0.002 0.000 0.251 300 I C 2.562 178.496 176.117 -0.306 0.000 1.129 300 I CA 1.685 62.819 61.300 -0.277 0.000 1.402 300 I CB -0.912 36.955 38.000 -0.222 0.000 1.069 300 I HN 0.470 nan 8.210 nan 0.000 0.424 301 K N -0.004 120.177 120.400 -0.366 0.000 2.209 301 K HA -0.200 4.119 4.320 -0.002 0.000 0.204 301 K C 1.863 178.271 176.600 -0.319 0.000 1.048 301 K CA 1.387 57.453 56.287 -0.367 0.000 0.940 301 K CB -0.432 31.865 32.500 -0.339 0.000 0.729 301 K HN 0.363 nan 8.250 nan 0.000 0.451 302 H N 0.597 119.567 119.070 -0.168 0.000 2.403 302 H HA 0.043 4.597 4.556 -0.002 0.000 0.298 302 H C 2.103 177.325 175.328 -0.176 0.000 1.059 302 H CA 0.847 56.803 56.048 -0.153 0.000 1.363 302 H CB -0.140 29.543 29.762 -0.132 0.000 1.410 302 H HN 0.079 nan 8.280 nan 0.000 0.528 303 L N 1.208 122.375 121.223 -0.093 0.000 2.017 303 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 303 L C 2.595 179.344 176.870 -0.202 0.000 1.073 303 L CA 1.477 56.239 54.840 -0.130 0.000 0.745 303 L CB -0.778 41.203 42.059 -0.131 0.000 0.894 303 L HN 0.191 nan 8.230 nan 0.000 0.432 304 Q N -1.201 118.379 119.800 -0.366 0.000 2.135 304 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 304 Q C 2.106 177.868 176.000 -0.397 0.000 0.981 304 Q CA 2.064 57.438 55.803 -0.715 0.000 0.856 304 Q CB -0.344 27.649 28.738 -1.242 0.000 0.902 304 Q HN 0.529 nan 8.270 nan 0.000 0.425 305 T N 0.281 114.712 114.554 -0.205 0.000 2.821 305 T HA -0.095 4.254 4.350 -0.002 0.000 0.267 305 T C 2.010 176.652 174.700 -0.097 0.000 1.046 305 T CA 1.104 63.148 62.100 -0.093 0.000 1.139 305 T CB -0.165 68.683 68.868 -0.033 0.000 0.871 305 T HN 0.051 nan 8.240 nan 0.000 0.454 306 V N 1.599 121.453 119.914 -0.101 0.000 2.287 306 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 306 V C 2.636 178.684 176.094 -0.076 0.000 1.053 306 V CA 2.121 64.362 62.300 -0.098 0.000 1.027 306 V CB -0.714 31.041 31.823 -0.113 0.000 0.646 306 V HN 0.488 nan 8.190 nan 0.000 0.447 307 Q N 0.367 120.154 119.800 -0.023 0.000 2.084 307 Q HA -0.278 4.061 4.340 -0.002 0.000 0.202 307 Q C 2.371 178.365 176.000 -0.009 0.000 0.978 307 Q CA 2.166 58.013 55.803 0.074 0.000 0.844 307 Q CB -0.313 28.543 28.738 0.196 0.000 0.898 307 Q HN 0.834 nan 8.270 nan 0.000 0.426 308 Q N -0.765 118.974 119.800 -0.102 0.000 2.291 308 Q HA -0.163 4.176 4.340 -0.002 0.000 0.206 308 Q C 0.781 176.454 176.000 -0.544 0.000 0.976 308 Q CA 1.400 56.783 55.803 -0.700 0.000 0.875 308 Q CB -0.114 28.281 28.738 -0.572 0.000 0.927 308 Q HN 0.380 nan 8.270 nan 0.000 0.450 309 N N 0.066 118.606 118.700 -0.267 0.000 2.236 309 N HA 0.044 4.783 4.740 -0.002 0.000 0.196 309 N C 0.752 176.143 175.510 -0.197 0.000 1.114 309 N CA 0.828 53.761 53.050 -0.195 0.000 0.859 309 N CB 0.958 39.363 38.487 -0.138 0.000 0.982 309 N HN 0.449 nan 8.380 nan 0.000 0.493 310 S N -0.717 114.820 115.700 -0.271 0.000 3.226 310 S HA 0.241 4.710 4.470 -0.002 0.000 0.195 310 S C 1.221 175.491 174.600 -0.550 0.000 0.793 310 S CA -0.142 57.721 58.200 -0.561 0.000 0.816 310 S CB -0.379 62.306 63.200 -0.858 0.000 0.847 310 S HN 0.111 nan 8.310 nan 0.000 0.630 311 F N -0.426 119.608 119.950 0.140 0.000 2.717 311 F HA 0.465 4.991 4.527 -0.002 0.000 0.297 311 F C 1.534 177.487 175.800 0.255 0.000 1.113 311 F CA -0.375 57.722 58.000 0.163 0.000 1.319 311 F CB -0.187 38.896 39.000 0.139 0.000 1.097 311 F HN 0.361 nan 8.300 nan 0.000 0.595 312 Y N 0.374 120.804 120.300 0.217 0.000 2.783 312 Y HA -0.464 4.084 4.550 -0.002 0.000 0.474 312 Y C 0.422 176.440 175.900 0.195 0.000 1.132 312 Y CA 1.320 59.520 58.100 0.167 0.000 2.790 312 Y CB -1.225 37.271 38.460 0.059 0.000 1.128 312 Y HN -0.023 nan 8.280 nan 0.000 0.608 313 T N 1.796 116.563 114.554 0.355 0.000 2.895 313 T HA 0.507 4.856 4.350 -0.002 0.000 0.283 313 T C -0.508 174.327 174.700 0.225 0.000 1.014 313 T CA -0.237 61.989 62.100 0.210 0.000 1.037 313 T CB 1.889 70.785 68.868 0.047 0.000 1.006 313 T HN 0.464 nan 8.240 nan 0.000 0.468 314 C N 1.890 121.310 119.300 0.200 0.000 2.347 314 C HA 0.771 5.230 4.460 -0.002 0.000 0.366 314 C C 1.316 176.364 174.990 0.096 0.000 1.241 314 C CA -0.887 58.224 59.018 0.154 0.000 2.360 314 C CB 0.187 28.033 27.740 0.177 0.000 2.290 314 C HN 1.049 nan 8.230 nan 0.000 0.587 315 A N 1.651 124.494 122.820 0.039 0.000 2.520 315 A HA 0.308 4.627 4.320 -0.002 0.000 0.245 315 A C 1.216 178.756 177.584 -0.072 0.000 1.072 315 A CA 0.337 52.354 52.037 -0.032 0.000 0.761 315 A CB 0.001 18.945 19.000 -0.094 0.000 1.004 315 A HN 0.986 nan 8.150 nan 0.000 0.499 316 T N 4.020 118.512 114.554 -0.104 0.000 2.737 316 T HA -0.053 4.296 4.350 -0.002 0.000 0.265 316 T C -0.692 173.844 174.700 -0.274 0.000 1.038 316 T CA 1.945 63.926 62.100 -0.199 0.000 1.144 316 T CB -0.938 67.838 68.868 -0.152 0.000 0.866 316 T HN 0.650 nan 8.240 nan 0.000 0.434 317 P HA 0.067 nan 4.420 nan 0.000 0.219 317 P C 1.507 178.622 177.300 -0.308 0.000 1.150 317 P CA 0.802 63.749 63.100 -0.256 0.000 0.814 317 P CB -0.258 31.289 31.700 -0.255 0.000 0.787 318 L N -0.758 120.247 121.223 -0.363 0.000 2.072 318 L HA -0.132 4.208 4.340 -0.002 0.000 0.205 318 L C 2.823 179.621 176.870 -0.120 0.000 1.079 318 L CA 1.459 56.003 54.840 -0.492 0.000 0.752 318 L CB -1.034 40.739 42.059 -0.478 0.000 0.906 318 L HN -0.030 nan 8.230 nan 0.000 0.436 319 Q N -0.120 119.646 119.800 -0.056 0.000 2.079 319 Q HA -0.176 4.163 4.340 -0.002 0.000 0.200 319 Q C 2.458 178.497 176.000 0.067 0.000 0.974 319 Q CA 1.500 57.346 55.803 0.072 0.000 0.840 319 Q CB -0.241 28.533 28.738 0.059 0.000 0.898 319 Q HN 0.547 nan 8.270 nan 0.000 0.430 320 A N 1.390 124.106 122.820 -0.173 0.000 1.865 320 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 320 A C 2.341 180.001 177.584 0.127 0.000 1.191 320 A CA 1.873 53.913 52.037 0.004 0.000 0.623 320 A CB -0.995 17.948 19.000 -0.094 0.000 0.826 320 A HN 0.416 nan 8.150 nan 0.000 0.444 321 A N -0.828 122.030 122.820 0.063 0.000 1.940 321 A HA -0.046 4.273 4.320 -0.002 0.000 0.219 321 A C 2.158 179.855 177.584 0.189 0.000 1.176 321 A CA 1.847 53.959 52.037 0.126 0.000 0.631 321 A CB -0.590 18.471 19.000 0.101 0.000 0.814 321 A HN 0.761 nan 8.150 nan 0.000 0.446 322 L N -0.363 121.027 121.223 0.279 0.000 2.056 322 L HA 0.040 4.379 4.340 -0.002 0.000 0.207 322 L C 2.653 179.646 176.870 0.205 0.000 1.078 322 L CA 2.070 57.041 54.840 0.217 0.000 0.749 322 L CB -0.967 41.349 42.059 0.428 0.000 0.901 322 L HN 0.333 nan 8.230 nan 0.000 0.433 323 A N -0.429 122.564 122.820 0.288 0.000 1.903 323 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 323 A C 2.133 179.833 177.584 0.193 0.000 1.191 323 A CA 2.020 54.200 52.037 0.239 0.000 0.638 323 A CB -0.701 18.483 19.000 0.307 0.000 0.823 323 A HN 0.567 nan 8.150 nan 0.000 0.451 324 E N -0.164 120.184 120.200 0.246 0.000 2.077 324 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 324 E C 2.379 179.048 176.600 0.116 0.000 0.989 324 E CA 1.229 57.779 56.400 0.250 0.000 0.800 324 E CB -0.812 29.004 29.700 0.193 0.000 0.746 324 E HN 0.595 nan 8.360 nan 0.000 0.452 325 A N 0.971 123.754 122.820 -0.062 0.000 1.883 325 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 325 A C 2.104 179.567 177.584 -0.203 0.000 1.186 325 A CA 1.420 53.271 52.037 -0.309 0.000 0.624 325 A CB -0.915 17.471 19.000 -1.024 0.000 0.822 325 A HN 0.150 nan 8.150 nan 0.000 0.444 326 F N -1.622 118.290 119.950 -0.064 0.000 2.091 326 F HA -0.212 4.314 4.527 -0.002 0.000 0.299 326 F C 2.224 178.014 175.800 -0.018 0.000 1.103 326 F CA 1.391 59.440 58.000 0.081 0.000 1.228 326 F CB -0.945 37.974 39.000 -0.134 0.000 0.984 326 F HN 0.407 nan 8.300 nan 0.000 0.477 327 W N 0.083 121.536 121.300 0.255 0.000 2.358 327 W HA -0.146 4.513 4.660 -0.001 0.000 0.303 327 W C 2.428 178.972 176.519 0.040 0.000 1.208 327 W CA 0.646 58.068 57.345 0.129 0.000 1.274 327 W CB -0.624 28.885 29.460 0.081 0.000 1.138 327 W HN -0.037 nan 8.180 nan 0.000 0.515 328 I N 0.238 120.920 120.570 0.185 0.000 2.091 328 I HA -0.352 3.817 4.170 -0.002 0.000 0.239 328 I C 2.010 178.076 176.117 -0.084 0.000 1.061 328 I CA 1.581 62.855 61.300 -0.044 0.000 1.317 328 I CB -0.581 37.238 38.000 -0.301 0.000 1.031 328 I HN -0.067 nan 8.210 nan 0.000 0.401 329 D N 0.444 120.788 120.400 -0.094 0.000 2.234 329 D HA -0.034 4.605 4.640 -0.002 0.000 0.205 329 D C 2.282 178.464 176.300 -0.197 0.000 0.962 329 D CA 0.995 54.815 54.000 -0.299 0.000 0.855 329 D CB 0.042 40.442 40.800 -0.666 0.000 0.951 329 D HN 0.361 nan 8.370 nan 0.000 0.500 330 I N 0.867 121.486 120.570 0.083 0.000 2.361 330 I HA -0.232 3.937 4.170 -0.002 0.000 0.251 330 I C 2.038 178.251 176.117 0.161 0.000 1.133 330 I CA 1.091 62.518 61.300 0.212 0.000 1.413 330 I CB -0.031 38.135 38.000 0.276 0.000 1.073 330 I HN -0.119 nan 8.210 nan 0.000 0.424 331 K N 0.884 121.365 120.400 0.135 0.000 2.365 331 K HA -0.074 4.245 4.320 -0.002 0.000 0.199 331 K C 0.744 177.366 176.600 0.037 0.000 1.045 331 K CA 0.648 56.991 56.287 0.094 0.000 0.962 331 K CB 0.098 32.647 32.500 0.082 0.000 0.759 331 K HN 0.368 nan 8.250 nan 0.000 0.469 332 R N -0.734 119.765 120.500 -0.002 0.000 2.727 332 R HA 0.297 4.636 4.340 -0.002 0.000 0.410 332 R C 0.914 177.201 176.300 -0.022 0.000 1.101 332 R CA -0.099 55.988 56.100 -0.021 0.000 1.045 332 R CB -0.391 29.875 30.300 -0.055 0.000 1.380 332 R HN -0.048 nan 8.270 nan 0.000 0.587 333 M N 1.629 121.242 119.600 0.023 0.000 2.159 333 M HA -0.182 4.297 4.480 -0.002 0.000 0.263 333 M C 1.158 177.500 176.300 0.070 0.000 1.063 333 M CA 2.118 57.456 55.300 0.065 0.000 1.110 333 M CB -0.334 32.356 32.600 0.150 0.000 1.374 333 M HN 0.399 nan 8.290 nan 0.000 0.411 334 D N -0.081 120.355 120.400 0.061 0.000 2.158 334 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 334 D C 0.101 176.425 176.300 0.039 0.000 0.995 334 D CA 1.098 55.130 54.000 0.053 0.000 0.846 334 D CB -0.738 40.088 40.800 0.044 0.000 0.941 334 D HN 0.301 nan 8.370 nan 0.000 0.456 335 D N 1.254 121.667 120.400 0.022 0.000 2.264 335 D HA 0.114 4.753 4.640 -0.002 0.000 0.249 335 D C -1.301 175.006 176.300 0.013 0.000 1.070 335 D CA -1.817 52.191 54.000 0.013 0.000 0.912 335 D CB 1.692 42.491 40.800 -0.001 0.000 1.193 335 D HN 0.018 nan 8.370 nan 0.000 0.427 336 P HA -0.094 nan 4.420 nan 0.000 0.228 336 P C 0.403 177.714 177.300 0.019 0.000 1.151 336 P CA 0.954 64.069 63.100 0.024 0.000 0.770 336 P CB 0.509 32.225 31.700 0.028 0.000 0.786 337 E N -0.858 119.348 120.200 0.010 0.000 2.318 337 E HA -0.006 4.343 4.350 -0.002 0.000 0.193 337 E C 0.921 177.526 176.600 0.007 0.000 0.998 337 E CA -0.073 56.337 56.400 0.017 0.000 0.859 337 E CB -1.033 28.670 29.700 0.006 0.000 0.812 337 E HN 0.176 nan 8.360 nan 0.000 0.492 338 C N 1.474 120.746 119.300 -0.046 0.000 2.523 338 C HA -0.090 4.369 4.460 -0.002 0.000 0.406 338 C C 1.641 176.567 174.990 -0.107 0.000 1.449 338 C CA -0.347 58.588 59.018 -0.139 0.000 1.588 338 C CB -0.804 26.824 27.740 -0.186 0.000 2.514 338 C HN 0.473 nan 8.230 nan 0.000 0.606 339 Y N 4.823 124.957 120.300 -0.278 0.000 2.315 339 Y HA -0.067 4.482 4.550 -0.002 0.000 0.288 339 Y C 1.659 177.445 175.900 -0.189 0.000 1.154 339 Y CA 2.032 60.020 58.100 -0.186 0.000 1.229 339 Y CB -0.415 37.987 38.460 -0.096 0.000 0.980 339 Y HN 0.824 nan 8.280 nan 0.000 0.540 340 F N -0.217 119.500 119.950 -0.388 0.000 2.269 340 F HA -0.223 4.303 4.527 -0.002 0.000 0.301 340 F C 1.988 177.605 175.800 -0.304 0.000 1.082 340 F CA 1.030 58.601 58.000 -0.716 0.000 1.360 340 F CB -0.979 37.250 39.000 -1.285 0.000 1.041 340 F HN 0.167 nan 8.300 nan 0.000 0.512 341 N N -0.593 118.090 118.700 -0.029 0.000 2.428 341 N HA -0.074 4.665 4.740 -0.002 0.000 0.181 341 N C 2.161 177.669 175.510 -0.004 0.000 1.028 341 N CA 1.383 54.449 53.050 0.028 0.000 0.877 341 N CB -0.732 37.776 38.487 0.036 0.000 1.064 341 N HN 0.272 nan 8.380 nan 0.000 0.434 342 S N 1.252 116.922 115.700 -0.050 0.000 2.368 342 S HA -0.044 4.425 4.470 -0.002 0.000 0.224 342 S C 2.006 176.555 174.600 -0.086 0.000 1.029 342 S CA 0.536 58.716 58.200 -0.033 0.000 0.988 342 S CB -0.477 62.734 63.200 0.019 0.000 0.838 342 S HN 0.146 nan 8.310 nan 0.000 0.462 343 L N 3.297 124.347 121.223 -0.288 0.000 1.976 343 L HA 0.105 4.444 4.340 -0.002 0.000 0.209 343 L C -0.939 175.912 176.870 -0.032 0.000 1.071 343 L CA 1.903 56.564 54.840 -0.297 0.000 0.746 343 L CB -1.389 40.243 42.059 -0.712 0.000 0.890 343 L HN 0.179 nan 8.230 nan 0.000 0.432 344 P HA -0.236 nan 4.420 nan 0.000 0.216 344 P C 1.479 178.939 177.300 0.266 0.000 1.150 344 P CA 1.702 64.918 63.100 0.192 0.000 0.843 344 P CB -0.124 31.651 31.700 0.125 0.000 0.787 345 K N 0.222 120.710 120.400 0.147 0.000 2.009 345 K HA -0.213 4.106 4.320 -0.002 0.000 0.210 345 K C 2.331 178.990 176.600 0.098 0.000 1.049 345 K CA 1.722 58.082 56.287 0.122 0.000 0.929 345 K CB -0.336 32.211 32.500 0.077 0.000 0.714 345 K HN 0.079 nan 8.250 nan 0.000 0.440 346 E N 0.642 120.888 120.200 0.077 0.000 2.085 346 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 346 E C 2.042 178.698 176.600 0.093 0.000 0.994 346 E CA 1.140 57.581 56.400 0.068 0.000 0.801 346 E CB -0.070 29.663 29.700 0.054 0.000 0.743 346 E HN 0.317 nan 8.360 nan 0.000 0.453 347 L N 0.594 121.914 121.223 0.161 0.000 2.141 347 L HA -0.109 4.230 4.340 -0.002 0.000 0.209 347 L C 2.663 179.585 176.870 0.088 0.000 1.094 347 L CA 1.090 56.081 54.840 0.252 0.000 0.763 347 L CB -0.382 41.924 42.059 0.412 0.000 0.908 347 L HN 0.256 nan 8.230 nan 0.000 0.437 348 E N 0.225 120.406 120.200 -0.031 0.000 2.110 348 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 348 E C 2.217 178.669 176.600 -0.247 0.000 0.988 348 E CA 1.269 57.464 56.400 -0.341 0.000 0.804 348 E CB 0.173 29.822 29.700 -0.085 0.000 0.745 348 E HN 0.264 nan 8.360 nan 0.000 0.458 349 V N 1.280 121.129 119.914 -0.108 0.000 2.255 349 V HA -0.293 3.826 4.120 -0.002 0.000 0.247 349 V C 2.230 178.238 176.094 -0.142 0.000 1.051 349 V CA 2.160 64.404 62.300 -0.093 0.000 1.018 349 V CB -0.438 31.367 31.823 -0.030 0.000 0.641 349 V HN 0.232 nan 8.190 nan 0.000 0.445 350 K N -0.319 120.016 120.400 -0.108 0.000 2.097 350 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 350 K C 2.395 178.723 176.600 -0.454 0.000 1.049 350 K CA 1.367 57.584 56.287 -0.116 0.000 0.933 350 K CB -0.260 32.309 32.500 0.116 0.000 0.717 350 K HN 0.349 nan 8.250 nan 0.000 0.442 351 R N 1.507 121.521 120.500 -0.810 0.000 2.070 351 R HA -0.183 4.156 4.340 -0.002 0.000 0.233 351 R C 1.280 177.195 176.300 -0.642 0.000 1.137 351 R CA 2.197 57.520 56.100 -1.295 0.000 0.945 351 R CB -0.263 29.332 30.300 -1.176 0.000 0.845 351 R HN 0.083 nan 8.270 nan 0.000 0.430 352 D N 0.123 120.270 120.400 -0.422 0.000 2.158 352 D HA -0.197 4.442 4.640 -0.002 0.000 0.197 352 D C 1.992 178.157 176.300 -0.224 0.000 0.995 352 D CA 0.925 54.769 54.000 -0.261 0.000 0.846 352 D CB -0.272 40.418 40.800 -0.184 0.000 0.941 352 D HN 0.222 nan 8.370 nan 0.000 0.456 353 R N -0.094 120.272 120.500 -0.223 0.000 2.061 353 R HA -0.058 4.281 4.340 -0.002 0.000 0.230 353 R C 2.176 178.358 176.300 -0.197 0.000 1.140 353 R CA 0.786 56.786 56.100 -0.167 0.000 0.940 353 R CB -0.305 29.928 30.300 -0.112 0.000 0.839 353 R HN 0.157 nan 8.270 nan 0.000 0.429 354 M N 0.558 120.013 119.600 -0.243 0.000 2.089 354 M HA -0.191 4.288 4.480 -0.002 0.000 0.257 354 M C 2.414 178.535 176.300 -0.299 0.000 1.071 354 M CA 1.617 56.764 55.300 -0.255 0.000 1.096 354 M CB -1.296 31.140 32.600 -0.274 0.000 1.330 354 M HN 0.179 nan 8.290 nan 0.000 0.403 355 V N -0.702 119.045 119.914 -0.279 0.000 2.515 355 V HA -0.230 3.889 4.120 -0.002 0.000 0.250 355 V C 2.306 178.268 176.094 -0.219 0.000 1.058 355 V CA 1.594 63.758 62.300 -0.225 0.000 1.064 355 V CB -0.504 31.217 31.823 -0.170 0.000 0.675 355 V HN 0.428 nan 8.190 nan 0.000 0.461 356 R N -0.153 120.222 120.500 -0.208 0.000 2.081 356 R HA 0.018 4.357 4.340 -0.002 0.000 0.235 356 R C 2.399 178.539 176.300 -0.266 0.000 1.131 356 R CA 2.012 57.998 56.100 -0.190 0.000 0.960 356 R CB -0.520 29.697 30.300 -0.140 0.000 0.856 356 R HN 0.493 nan 8.270 nan 0.000 0.436 357 L N 0.528 121.537 121.223 -0.355 0.000 2.093 357 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 357 L C 2.372 178.633 176.870 -1.014 0.000 1.085 357 L CA 1.114 55.595 54.840 -0.598 0.000 0.755 357 L CB -0.418 41.303 42.059 -0.562 0.000 0.904 357 L HN 0.194 nan 8.230 nan 0.000 0.435 358 L N -0.536 120.185 121.223 -0.837 0.000 2.005 358 L HA -0.183 4.157 4.340 -0.002 0.000 0.207 358 L C 2.466 179.072 176.870 -0.440 0.000 1.072 358 L CA 0.992 55.403 54.840 -0.715 0.000 0.744 358 L CB -0.675 41.103 42.059 -0.468 0.000 0.895 358 L HN 0.311 nan 8.230 nan 0.000 0.433 359 N N 0.132 118.653 118.700 -0.299 0.000 2.060 359 N HA -0.224 4.515 4.740 -0.002 0.000 0.195 359 N C 2.029 177.414 175.510 -0.208 0.000 1.028 359 N CA 1.921 54.855 53.050 -0.194 0.000 0.861 359 N CB -0.438 37.968 38.487 -0.136 0.000 1.029 359 N HN 0.379 nan 8.380 nan 0.000 0.428 360 S N -0.371 115.175 115.700 -0.257 0.000 2.462 360 S HA -0.087 4.382 4.470 -0.002 0.000 0.243 360 S C 1.521 176.009 174.600 -0.187 0.000 1.003 360 S CA 0.917 59.000 58.200 -0.195 0.000 0.970 360 S CB -0.095 62.999 63.200 -0.176 0.000 0.762 360 S HN 0.119 nan 8.310 nan 0.000 0.510 361 V N 0.065 119.805 119.914 -0.289 0.000 3.330 361 V HA 0.500 4.619 4.120 -0.002 0.000 0.309 361 V C 1.275 177.209 176.094 -0.265 0.000 1.481 361 V CA 0.382 62.471 62.300 -0.352 0.000 1.068 361 V CB -0.142 31.276 31.823 -0.675 0.000 0.935 361 V HN 0.737 nan 8.190 nan 0.000 0.453 362 G N 1.217 109.918 108.800 -0.165 0.000 2.153 362 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.252 362 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.252 362 G C 0.099 174.964 174.900 -0.058 0.000 0.994 362 G CA 0.479 45.532 45.100 -0.079 0.000 0.698 362 G HN 0.481 nan 8.290 nan 0.000 0.521 363 L N 0.251 121.407 121.223 -0.111 0.000 2.281 363 L HA 0.387 4.726 4.340 -0.002 0.000 0.285 363 L C 0.851 177.711 176.870 -0.018 0.000 1.074 363 L CA -0.556 54.258 54.840 -0.043 0.000 0.817 363 L CB 1.334 43.362 42.059 -0.052 0.000 1.168 363 L HN 0.131 nan 8.230 nan 0.000 0.434 364 K N 6.620 127.064 120.400 0.074 0.000 2.273 364 K HA 0.270 4.589 4.320 -0.002 0.000 0.287 364 K C -2.282 174.433 176.600 0.191 0.000 1.089 364 K CA -1.538 54.841 56.287 0.153 0.000 0.909 364 K CB 0.752 33.397 32.500 0.241 0.000 1.123 364 K HN 0.212 nan 8.250 nan 0.000 0.473 365 P HA 0.090 nan 4.420 nan 0.000 0.275 365 P C -0.613 176.709 177.300 0.037 0.000 1.228 365 P CA -0.105 63.021 63.100 0.042 0.000 0.786 365 P CB 0.896 32.578 31.700 -0.031 0.000 0.927 366 I N 2.501 122.995 120.570 -0.128 0.000 2.307 366 I HA 0.129 4.298 4.170 -0.002 0.000 0.289 366 I C 0.324 176.381 176.117 -0.101 0.000 1.021 366 I CA -1.051 60.081 61.300 -0.281 0.000 1.224 366 I CB 1.203 38.853 38.000 -0.582 0.000 1.376 366 I HN 0.014 nan 8.210 nan 0.000 0.470 367 V N 9.470 129.370 119.914 -0.023 0.000 2.458 367 V HA 0.061 4.180 4.120 -0.002 0.000 0.287 367 V C -1.770 174.341 176.094 0.029 0.000 1.009 367 V CA -1.130 61.172 62.300 0.002 0.000 1.091 367 V CB -0.277 31.560 31.823 0.023 0.000 0.960 367 V HN 0.573 nan 8.190 nan 0.000 0.476 368 P HA 0.158 nan 4.420 nan 0.000 0.271 368 P C 0.031 177.428 177.300 0.162 0.000 1.216 368 P CA -0.257 62.917 63.100 0.123 0.000 0.771 368 P CB 0.937 32.786 31.700 0.249 0.000 0.864 369 D N 1.332 121.723 120.400 -0.014 0.000 2.310 369 D HA 0.046 4.685 4.640 -0.002 0.000 0.212 369 D C 1.230 177.502 176.300 -0.047 0.000 0.965 369 D CA 1.256 55.105 54.000 -0.251 0.000 0.879 369 D CB 0.042 40.393 40.800 -0.748 0.000 0.921 369 D HN 0.612 nan 8.370 nan 0.000 0.510 370 G N -1.838 106.987 108.800 0.041 0.000 2.466 370 G HA2 0.480 4.439 3.960 -0.002 0.000 0.291 370 G HA3 0.480 4.439 3.960 -0.002 0.000 0.291 370 G C -0.099 174.733 174.900 -0.113 0.000 1.460 370 G CA 0.056 45.009 45.100 -0.245 0.000 0.791 370 G HN 0.349 nan 8.290 nan 0.000 0.505 371 G N -1.026 107.594 108.800 -0.300 0.000 2.741 371 G HA2 0.172 4.131 3.960 -0.002 0.000 0.222 371 G HA3 0.172 4.131 3.960 -0.002 0.000 0.222 371 G C 0.212 174.871 174.900 -0.402 0.000 1.364 371 G CA 0.732 45.498 45.100 -0.557 0.000 0.866 371 G HN 2.312 nan 8.290 nan 0.000 0.555 372 Y N -2.785 117.022 120.300 -0.821 0.000 2.698 372 Y HA 0.746 5.295 4.550 -0.002 0.000 0.261 372 Y C -0.033 174.983 175.900 -1.473 0.000 1.104 372 Y CA -1.337 55.950 58.100 -1.354 0.000 1.145 372 Y CB 0.139 37.911 38.460 -1.147 0.000 1.191 372 Y HN 0.324 nan 8.280 nan 0.000 0.564 373 F N 2.355 122.161 119.950 -0.240 0.000 2.546 373 F HA 0.628 5.154 4.527 -0.002 0.000 0.320 373 F C -0.519 175.441 175.800 0.266 0.000 1.076 373 F CA -2.225 55.790 58.000 0.026 0.000 0.928 373 F CB 2.180 41.141 39.000 -0.066 0.000 1.189 373 F HN 0.036 nan 8.300 nan 0.000 0.465 374 I N 3.814 124.720 120.570 0.560 0.000 2.499 374 I HA 0.505 4.674 4.170 -0.002 0.000 0.288 374 I C -1.234 175.066 176.117 0.306 0.000 1.048 374 I CA -0.538 60.989 61.300 0.378 0.000 1.062 374 I CB 1.103 39.288 38.000 0.309 0.000 1.238 374 I HN 0.462 nan 8.210 nan 0.000 0.426 375 I N 7.100 127.749 120.570 0.133 0.000 2.519 375 I HA 0.484 4.653 4.170 -0.002 0.000 0.287 375 I C 0.351 176.535 176.117 0.113 0.000 1.047 375 I CA -0.196 61.158 61.300 0.090 0.000 1.381 375 I CB 1.476 39.431 38.000 -0.075 0.000 1.417 375 I HN 0.666 nan 8.210 nan 0.000 0.540 376 A N 5.239 128.186 122.820 0.211 0.000 2.343 376 A HA 0.351 4.670 4.320 -0.002 0.000 0.316 376 A C -0.745 176.932 177.584 0.155 0.000 1.104 376 A CA -0.662 51.483 52.037 0.181 0.000 0.768 376 A CB 1.113 20.258 19.000 0.240 0.000 1.213 376 A HN 0.689 nan 8.150 nan 0.000 0.456 377 D N 1.832 122.340 120.400 0.181 0.000 2.389 377 D HA 0.240 4.879 4.640 -0.002 0.000 0.247 377 D C 0.275 176.620 176.300 0.075 0.000 1.128 377 D CA 0.288 54.401 54.000 0.189 0.000 0.884 377 D CB 1.618 42.638 40.800 0.366 0.000 1.194 377 D HN 0.138 nan 8.370 nan 0.000 0.441 378 V N 2.819 122.719 119.914 -0.024 0.000 3.556 378 V HA -0.100 4.019 4.120 -0.002 0.000 0.287 378 V C 2.064 178.102 176.094 -0.094 0.000 1.422 378 V CA 0.813 62.998 62.300 -0.192 0.000 1.038 378 V CB 0.394 31.903 31.823 -0.523 0.000 0.850 378 V HN 0.637 nan 8.190 nan 0.000 0.437 379 S N 0.500 116.159 115.700 -0.068 0.000 2.402 379 S HA -0.162 4.307 4.470 -0.002 0.000 0.229 379 S C 2.081 176.664 174.600 -0.029 0.000 1.021 379 S CA 1.386 59.528 58.200 -0.097 0.000 0.974 379 S CB -0.409 62.701 63.200 -0.150 0.000 0.800 379 S HN 0.663 nan 8.310 nan 0.000 0.484 380 S N 0.857 116.556 115.700 -0.001 0.000 2.481 380 S HA 0.141 4.610 4.470 -0.002 0.000 0.231 380 S C 0.639 175.269 174.600 0.050 0.000 0.996 380 S CA -0.304 57.904 58.200 0.013 0.000 0.942 380 S CB -0.716 62.488 63.200 0.006 0.000 0.768 380 S HN 0.308 nan 8.310 nan 0.000 0.520 381 L N 1.947 123.225 121.223 0.091 0.000 2.474 381 L HA 0.461 4.800 4.340 -0.002 0.000 0.259 381 L C 1.252 178.195 176.870 0.123 0.000 1.232 381 L CA 0.806 55.742 54.840 0.160 0.000 0.821 381 L CB -0.248 41.994 42.059 0.305 0.000 1.108 381 L HN 0.311 nan 8.230 nan 0.000 0.495 382 G N 0.530 109.399 108.800 0.116 0.000 2.390 382 G HA2 0.509 4.468 3.960 -0.002 0.000 0.270 382 G HA3 0.509 4.468 3.960 -0.002 0.000 0.270 382 G C -0.147 174.732 174.900 -0.034 0.000 1.211 382 G CA -0.006 45.125 45.100 0.051 0.000 0.842 382 G HN 0.925 nan 8.290 nan 0.000 0.519 383 A N 1.917 124.728 122.820 -0.015 0.000 2.307 383 A HA 0.338 4.657 4.320 -0.002 0.000 0.271 383 A C 1.128 178.528 177.584 -0.307 0.000 1.188 383 A CA 0.610 52.587 52.037 -0.101 0.000 0.810 383 A CB 0.344 19.376 19.000 0.054 0.000 1.123 383 A HN 0.621 nan 8.150 nan 0.000 0.509 384 D N -1.962 118.202 120.400 -0.393 0.000 2.463 384 D HA 0.148 4.787 4.640 -0.002 0.000 0.237 384 D C 0.437 176.677 176.300 -0.099 0.000 1.013 384 D CA 0.587 54.443 54.000 -0.240 0.000 0.910 384 D CB 0.046 40.698 40.800 -0.247 0.000 1.080 384 D HN 0.347 nan 8.370 nan 0.000 0.498 385 L N 1.140 122.311 121.223 -0.087 0.000 2.956 385 L HA 0.336 4.675 4.340 -0.002 0.000 0.232 385 L C 0.864 177.723 176.870 -0.018 0.000 1.291 385 L CA -0.194 54.600 54.840 -0.076 0.000 1.122 385 L CB 0.679 42.652 42.059 -0.144 0.000 1.461 385 L HN -0.090 nan 8.230 nan 0.000 0.470 386 S N -2.126 113.572 115.700 -0.002 0.000 2.524 386 S HA -0.082 4.387 4.470 -0.002 0.000 0.216 386 S C 1.367 175.977 174.600 0.017 0.000 0.987 386 S CA 0.094 58.301 58.200 0.011 0.000 0.909 386 S CB -0.146 63.061 63.200 0.013 0.000 0.781 386 S HN 0.655 nan 8.310 nan 0.000 0.521 387 D N 1.021 121.436 120.400 0.024 0.000 2.403 387 D HA -0.063 4.576 4.640 -0.002 0.000 0.227 387 D C 1.324 177.646 176.300 0.036 0.000 0.995 387 D CA 0.640 54.663 54.000 0.038 0.000 0.928 387 D CB -0.092 40.747 40.800 0.064 0.000 0.887 387 D HN 0.408 nan 8.370 nan 0.000 0.529 388 M N -0.644 118.972 119.600 0.027 0.000 3.058 388 M HA 0.065 4.544 4.480 -0.002 0.000 0.242 388 M C 0.306 176.614 176.300 0.014 0.000 1.512 388 M CA 0.165 55.479 55.300 0.023 0.000 1.274 388 M CB 0.289 32.904 32.600 0.025 0.000 1.179 388 M HN -0.228 nan 8.290 nan 0.000 0.573 389 N N -0.476 118.231 118.700 0.013 0.000 2.809 389 N HA -0.189 4.550 4.740 -0.002 0.000 0.244 389 N C 0.770 176.283 175.510 0.005 0.000 1.018 389 N CA 1.247 54.303 53.050 0.011 0.000 0.917 389 N CB -1.392 37.101 38.487 0.010 0.000 1.130 389 N HN 0.483 nan 8.380 nan 0.000 0.591 390 S N 0.288 115.989 115.700 0.001 0.000 2.537 390 S HA -0.082 4.387 4.470 -0.002 0.000 0.240 390 S C 0.707 175.295 174.600 -0.019 0.000 0.981 390 S CA 0.954 59.147 58.200 -0.011 0.000 0.948 390 S CB -0.623 62.568 63.200 -0.015 0.000 0.759 390 S HN 0.650 nan 8.310 nan 0.000 0.531 391 D N 0.649 121.046 120.400 -0.006 0.000 2.913 391 D HA -0.308 4.331 4.640 -0.002 0.000 0.228 391 D C 0.043 176.328 176.300 -0.025 0.000 1.180 391 D CA 1.535 55.532 54.000 -0.004 0.000 0.761 391 D CB -2.200 38.598 40.800 -0.003 0.000 1.085 391 D HN 0.887 nan 8.370 nan 0.000 0.420 392 E N -1.036 119.135 120.200 -0.047 0.000 2.376 392 E HA 0.481 4.830 4.350 -0.002 0.000 0.254 392 E C -2.246 174.338 176.600 -0.027 0.000 1.213 392 E CA -1.946 54.392 56.400 -0.102 0.000 0.945 392 E CB 0.266 29.855 29.700 -0.185 0.000 1.057 392 E HN 0.049 nan 8.360 nan 0.000 0.479 393 P HA -0.068 nan 4.420 nan 0.000 0.270 393 P C -0.420 177.011 177.300 0.218 0.000 1.223 393 P CA -0.078 63.098 63.100 0.126 0.000 0.785 393 P CB 0.219 32.028 31.700 0.182 0.000 0.923 394 Y N 2.636 123.005 120.300 0.114 0.000 2.081 394 Y HA -0.340 4.210 4.550 -0.001 0.000 0.280 394 Y C 1.918 177.931 175.900 0.187 0.000 1.163 394 Y CA 2.563 60.737 58.100 0.123 0.000 1.135 394 Y CB -0.517 37.990 38.460 0.078 0.000 0.970 394 Y HN 0.417 nan 8.280 nan 0.000 0.498 395 D N -1.241 119.382 120.400 0.372 0.000 2.182 395 D HA -0.291 4.348 4.640 -0.002 0.000 0.201 395 D C 1.815 178.230 176.300 0.193 0.000 0.986 395 D CA 1.799 55.960 54.000 0.267 0.000 0.847 395 D CB -1.342 39.572 40.800 0.190 0.000 0.942 395 D HN 0.540 nan 8.370 nan 0.000 0.467 396 Y N 1.187 121.543 120.300 0.093 0.000 2.200 396 Y HA -0.061 4.487 4.550 -0.003 0.000 0.290 396 Y C 2.479 178.418 175.900 0.064 0.000 1.137 396 Y CA 1.346 59.495 58.100 0.081 0.000 1.163 396 Y CB 0.013 38.508 38.460 0.058 0.000 0.988 396 Y HN -0.087 nan 8.280 nan 0.000 0.518 397 K N -0.632 119.874 120.400 0.176 0.000 2.002 397 K HA -0.231 4.088 4.320 -0.002 0.000 0.209 397 K C 1.975 178.620 176.600 0.075 0.000 1.048 397 K CA 1.884 58.207 56.287 0.060 0.000 0.930 397 K CB -0.738 31.718 32.500 -0.073 0.000 0.714 397 K HN 0.216 nan 8.250 nan 0.000 0.438 398 F N 1.899 121.771 119.950 -0.129 0.000 2.120 398 F HA -0.256 4.270 4.527 -0.002 0.000 0.300 398 F C 2.059 177.990 175.800 0.219 0.000 1.095 398 F CA 1.250 59.265 58.000 0.024 0.000 1.249 398 F CB -0.123 38.887 39.000 0.017 0.000 0.995 398 F HN -0.258 nan 8.300 nan 0.000 0.480 399 V N 0.079 120.164 119.914 0.285 0.000 2.515 399 V HA -0.260 3.859 4.120 -0.002 0.000 0.250 399 V C 2.213 178.336 176.094 0.049 0.000 1.058 399 V CA 1.953 64.340 62.300 0.146 0.000 1.064 399 V CB -0.533 31.290 31.823 0.000 0.000 0.675 399 V HN 0.275 nan 8.190 nan 0.000 0.461 400 K N -1.180 119.268 120.400 0.079 0.000 2.031 400 K HA -0.211 4.108 4.320 -0.002 0.000 0.205 400 K C 1.918 178.548 176.600 0.050 0.000 1.049 400 K CA 1.811 58.134 56.287 0.059 0.000 0.939 400 K CB -0.312 32.243 32.500 0.092 0.000 0.717 400 K HN 0.594 nan 8.250 nan 0.000 0.438 401 W N 1.575 122.812 121.300 -0.105 0.000 2.338 401 W HA -0.216 4.443 4.660 -0.002 0.000 0.304 401 W C 2.018 178.429 176.519 -0.180 0.000 1.212 401 W CA 1.603 58.883 57.345 -0.107 0.000 1.264 401 W CB -0.038 29.280 29.460 -0.238 0.000 1.142 401 W HN -0.004 nan 8.180 nan 0.000 0.512 402 M N -0.218 119.217 119.600 -0.274 0.000 2.288 402 M HA -0.110 4.369 4.480 -0.002 0.000 0.266 402 M C 1.748 177.816 176.300 -0.387 0.000 1.072 402 M CA 1.936 56.920 55.300 -0.525 0.000 1.132 402 M CB -0.350 32.151 32.600 -0.166 0.000 1.386 402 M HN -0.142 nan 8.290 nan 0.000 0.432 403 T N 0.836 115.256 114.554 -0.225 0.000 2.701 403 T HA -0.156 4.193 4.350 -0.002 0.000 0.263 403 T C 1.783 176.326 174.700 -0.262 0.000 1.040 403 T CA 1.463 63.451 62.100 -0.188 0.000 1.147 403 T CB -0.158 68.643 68.868 -0.111 0.000 0.865 403 T HN 0.392 nan 8.240 nan 0.000 0.426 404 K N -0.167 120.056 120.400 -0.296 0.000 2.025 404 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 404 K C 2.292 178.544 176.600 -0.580 0.000 1.049 404 K CA 1.270 57.314 56.287 -0.405 0.000 0.933 404 K CB -0.065 32.181 32.500 -0.423 0.000 0.714 404 K HN 0.514 nan 8.250 nan 0.000 0.438 405 H N -0.730 117.994 119.070 -0.577 0.000 2.486 405 H HA 0.088 4.644 4.556 -0.001 0.000 0.287 405 H C 1.370 176.298 175.328 -0.668 0.000 1.010 405 H CA 0.654 56.306 56.048 -0.660 0.000 1.324 405 H CB 0.605 29.812 29.762 -0.925 0.000 1.446 405 H HN 0.032 nan 8.280 nan 0.000 0.537 406 K N 0.901 120.902 120.400 -0.666 0.000 2.353 406 K HA 0.064 4.383 4.320 -0.002 0.000 0.195 406 K C 0.378 176.745 176.600 -0.390 0.000 1.031 406 K CA -0.104 55.798 56.287 -0.641 0.000 1.079 406 K CB 0.923 32.813 32.500 -1.017 0.000 0.857 406 K HN 0.038 nan 8.250 nan 0.000 0.535 407 K N 0.640 120.849 120.400 -0.318 0.000 3.071 407 K HA -0.180 4.139 4.320 -0.002 0.000 0.265 407 K C -0.770 175.740 176.600 -0.149 0.000 1.060 407 K CA 0.320 56.482 56.287 -0.208 0.000 0.767 407 K CB -1.264 31.132 32.500 -0.173 0.000 1.241 407 K HN 0.102 nan 8.250 nan 0.000 0.486 408 L N -0.056 121.085 121.223 -0.137 0.000 2.438 408 L HA 0.497 4.836 4.340 -0.002 0.000 0.270 408 L C -0.090 176.793 176.870 0.022 0.000 0.972 408 L CA 0.014 54.838 54.840 -0.027 0.000 0.831 408 L CB 1.859 43.922 42.059 0.007 0.000 1.273 408 L HN 0.191 nan 8.230 nan 0.000 0.405 409 T N 2.162 116.735 114.554 0.032 0.000 2.944 409 T HA 1.009 5.358 4.350 -0.002 0.000 0.284 409 T C -0.203 174.482 174.700 -0.025 0.000 1.010 409 T CA 0.049 62.145 62.100 -0.006 0.000 1.025 409 T CB 1.859 70.697 68.868 -0.050 0.000 1.079 409 T HN 1.163 nan 8.240 nan 0.000 0.516 410 A N 1.268 123.983 122.820 -0.176 0.000 2.557 410 A HA 0.686 5.006 4.320 -0.002 0.000 0.292 410 A C -1.587 175.763 177.584 -0.390 0.000 1.139 410 A CA -0.982 50.827 52.037 -0.380 0.000 0.665 410 A CB 1.093 19.526 19.000 -0.945 0.000 1.285 410 A HN 0.762 nan 8.150 nan 0.000 0.433 411 I N 1.682 122.010 120.570 -0.403 0.000 2.378 411 I HA 0.389 4.558 4.170 -0.002 0.000 0.291 411 I C -2.428 173.473 176.117 -0.360 0.000 0.992 411 I CA -2.364 58.644 61.300 -0.486 0.000 1.154 411 I CB 1.142 38.960 38.000 -0.303 0.000 1.315 411 I HN 0.314 nan 8.210 nan 0.000 0.448 412 P HA 0.082 nan 4.420 nan 0.000 0.271 412 P C 0.951 178.151 177.300 -0.168 0.000 1.220 412 P CA -0.016 62.912 63.100 -0.286 0.000 0.768 412 P CB 1.426 32.818 31.700 -0.514 0.000 0.848 413 V N 2.934 122.846 119.914 -0.004 0.000 2.759 413 V HA -0.197 3.922 4.120 -0.002 0.000 0.256 413 V C 2.558 178.671 176.094 0.031 0.000 1.080 413 V CA 2.472 64.832 62.300 0.101 0.000 1.101 413 V CB -1.294 30.577 31.823 0.080 0.000 0.698 413 V HN 0.684 nan 8.190 nan 0.000 0.477 414 S N 1.239 116.964 115.700 0.042 0.000 2.440 414 S HA -0.168 4.301 4.470 -0.002 0.000 0.238 414 S C 2.026 176.574 174.600 -0.088 0.000 1.010 414 S CA 1.257 59.485 58.200 0.046 0.000 0.972 414 S CB -0.446 62.856 63.200 0.169 0.000 0.774 414 S HN 0.579 nan 8.310 nan 0.000 0.501 415 A N 0.740 123.431 122.820 -0.216 0.000 2.019 415 A HA 0.176 4.495 4.320 -0.002 0.000 0.219 415 A C 1.326 178.384 177.584 -0.876 0.000 1.164 415 A CA 0.870 52.597 52.037 -0.517 0.000 0.644 415 A CB -0.804 17.780 19.000 -0.693 0.000 0.805 415 A HN 0.622 nan 8.150 nan 0.000 0.449 416 F N -0.856 118.815 119.950 -0.464 0.000 2.660 416 F HA 0.264 4.791 4.527 -0.001 0.000 0.297 416 F C 0.255 175.372 175.800 -1.139 0.000 1.132 416 F CA -0.724 56.812 58.000 -0.774 0.000 1.372 416 F CB -0.271 38.374 39.000 -0.592 0.000 1.003 416 F HN 0.014 nan 8.300 nan 0.000 0.524 417 C N 1.283 120.181 119.300 -0.669 0.000 2.547 417 C HA 0.347 4.806 4.460 -0.002 0.000 0.313 417 C C 0.039 174.875 174.990 -0.257 0.000 1.191 417 C CA -1.501 57.242 59.018 -0.459 0.000 1.474 417 C CB 1.054 28.682 27.740 -0.187 0.000 2.081 417 C HN 0.454 nan 8.230 nan 0.000 0.476 418 D N 1.232 121.522 120.400 -0.184 0.000 2.363 418 D HA -0.008 4.631 4.640 -0.002 0.000 0.240 418 D C 1.121 177.344 176.300 -0.128 0.000 1.236 418 D CA 0.008 53.840 54.000 -0.280 0.000 0.927 418 D CB 0.532 40.751 40.800 -0.967 0.000 1.150 418 D HN 0.474 nan 8.370 nan 0.000 0.458 419 S N 0.105 115.760 115.700 -0.075 0.000 2.353 419 S HA -0.220 4.249 4.470 -0.002 0.000 0.222 419 S C 1.646 176.262 174.600 0.027 0.000 1.035 419 S CA 1.517 59.707 58.200 -0.016 0.000 1.025 419 S CB -0.219 62.981 63.200 0.000 0.000 0.902 419 S HN 0.486 nan 8.310 nan 0.000 0.440 420 K N 0.541 120.971 120.400 0.050 0.000 2.147 420 K HA 0.039 4.358 4.320 -0.002 0.000 0.205 420 K C 2.350 179.068 176.600 0.197 0.000 1.049 420 K CA 1.409 57.763 56.287 0.111 0.000 0.936 420 K CB -0.193 32.380 32.500 0.121 0.000 0.722 420 K HN 0.248 nan 8.250 nan 0.000 0.446 421 S N 1.025 116.842 115.700 0.195 0.000 2.414 421 S HA -0.046 4.423 4.470 -0.002 0.000 0.227 421 S C 1.488 176.330 174.600 0.402 0.000 1.022 421 S CA 0.854 59.279 58.200 0.375 0.000 0.958 421 S CB 0.019 63.422 63.200 0.338 0.000 0.797 421 S HN 0.255 nan 8.310 nan 0.000 0.493 422 K N 1.187 121.711 120.400 0.208 0.000 2.089 422 K HA -0.152 4.167 4.320 -0.002 0.000 0.210 422 K C -0.950 175.721 176.600 0.118 0.000 1.048 422 K CA 1.632 58.018 56.287 0.165 0.000 0.926 422 K CB -1.303 31.239 32.500 0.070 0.000 0.714 422 K HN 0.296 nan 8.250 nan 0.000 0.448 423 P HA -0.138 nan 4.420 nan 0.000 0.221 423 P C 0.361 177.425 177.300 -0.394 0.000 1.145 423 P CA 1.326 64.295 63.100 -0.218 0.000 0.795 423 P CB 0.010 31.508 31.700 -0.335 0.000 0.775 424 H N -3.789 115.298 119.070 0.029 0.000 2.548 424 H HA 0.185 4.740 4.556 -0.002 0.000 0.265 424 H C 0.665 175.774 175.328 -0.366 0.000 0.969 424 H CA 0.727 56.656 56.048 -0.199 0.000 1.155 424 H CB -0.284 29.291 29.762 -0.312 0.000 1.394 424 H HN 0.187 nan 8.280 nan 0.000 0.570 425 F N -0.882 119.159 119.950 0.151 0.000 2.856 425 F HA 0.111 4.637 4.527 -0.001 0.000 0.338 425 F C 1.589 177.445 175.800 0.094 0.000 1.100 425 F CA -0.234 57.848 58.000 0.138 0.000 1.150 425 F CB 0.529 39.592 39.000 0.106 0.000 1.101 425 F HN 0.174 nan 8.300 nan 0.000 0.548 426 E N 0.703 121.035 120.200 0.220 0.000 2.516 426 E HA -0.054 4.295 4.350 -0.002 0.000 0.199 426 E C 0.794 177.514 176.600 0.200 0.000 1.069 426 E CA 0.670 57.189 56.400 0.199 0.000 0.876 426 E CB -0.054 29.749 29.700 0.171 0.000 0.843 426 E HN 0.087 nan 8.360 nan 0.000 0.530 427 K N 0.877 121.347 120.400 0.116 0.000 2.399 427 K HA 0.294 4.613 4.320 -0.002 0.000 0.204 427 K C -0.060 176.595 176.600 0.091 0.000 1.023 427 K CA -0.012 56.304 56.287 0.049 0.000 1.127 427 K CB 0.706 33.136 32.500 -0.116 0.000 0.856 427 K HN 0.217 nan 8.250 nan 0.000 0.514 428 L N 0.890 122.196 121.223 0.138 0.000 2.329 428 L HA 0.517 4.856 4.340 -0.002 0.000 0.279 428 L C -0.449 176.468 176.870 0.078 0.000 1.014 428 L CA -1.106 53.807 54.840 0.122 0.000 0.814 428 L CB 2.096 44.255 42.059 0.167 0.000 1.257 428 L HN -0.340 nan 8.230 nan 0.000 0.424 429 V N 2.902 122.850 119.914 0.057 0.000 2.760 429 V HA 0.489 4.608 4.120 -0.002 0.000 0.309 429 V C -0.498 175.581 176.094 -0.025 0.000 1.077 429 V CA -0.696 61.597 62.300 -0.011 0.000 0.910 429 V CB 2.660 34.485 31.823 0.003 0.000 1.008 429 V HN 0.723 nan 8.190 nan 0.000 0.424 430 R N 3.063 123.475 120.500 -0.147 0.000 2.445 430 R HA 0.655 4.994 4.340 -0.002 0.000 0.308 430 R C -1.938 174.267 176.300 -0.158 0.000 0.961 430 R CA -0.354 55.708 56.100 -0.063 0.000 0.862 430 R CB 1.175 31.424 30.300 -0.085 0.000 1.144 430 R HN 0.535 nan 8.270 nan 0.000 0.447 431 F N 2.786 122.881 119.950 0.242 0.000 2.495 431 F HA 0.393 4.920 4.527 -0.001 0.000 0.327 431 F C 0.196 176.259 175.800 0.438 0.000 1.103 431 F CA -0.725 57.462 58.000 0.312 0.000 0.949 431 F CB 1.643 40.828 39.000 0.308 0.000 1.142 431 F HN 0.428 nan 8.300 nan 0.000 0.457 432 C N 5.029 124.663 119.300 0.557 0.000 2.330 432 C HA 0.536 4.995 4.460 -0.002 0.000 0.344 432 C C 0.668 175.819 174.990 0.268 0.000 1.273 432 C CA -0.648 58.585 59.018 0.358 0.000 1.879 432 C CB -1.140 26.781 27.740 0.302 0.000 2.376 432 C HN 0.845 nan 8.230 nan 0.000 0.534 433 F N 3.633 123.629 119.950 0.077 0.000 2.724 433 F HA 0.410 4.937 4.527 -0.001 0.000 0.310 433 F C 0.362 176.132 175.800 -0.050 0.000 1.107 433 F CA -0.639 57.383 58.000 0.038 0.000 1.218 433 F CB -0.573 38.456 39.000 0.048 0.000 1.042 433 F HN 0.399 nan 8.300 nan 0.000 0.540 434 I N 3.214 123.552 120.570 -0.387 0.000 2.397 434 I HA 0.159 4.328 4.170 -0.002 0.000 0.291 434 I C -0.636 175.374 176.117 -0.179 0.000 1.125 434 I CA 0.217 61.289 61.300 -0.380 0.000 1.961 434 I CB -0.727 36.746 38.000 -0.879 0.000 1.508 434 I HN 0.027 nan 8.210 nan 0.000 0.886 435 K N 5.247 125.636 120.400 -0.018 0.000 2.385 435 K HA 0.394 4.713 4.320 -0.002 0.000 0.248 435 K C -0.665 175.964 176.600 0.049 0.000 0.955 435 K CA -0.823 55.485 56.287 0.034 0.000 0.816 435 K CB 1.789 34.343 32.500 0.090 0.000 1.250 435 K HN 0.304 nan 8.250 nan 0.000 0.434 436 K N 0.609 121.037 120.400 0.046 0.000 2.276 436 K HA 0.108 4.427 4.320 -0.002 0.000 0.259 436 K C 0.023 176.655 176.600 0.054 0.000 1.001 436 K CA -0.338 55.976 56.287 0.045 0.000 0.927 436 K CB 0.549 33.071 32.500 0.038 0.000 0.969 436 K HN 0.269 nan 8.250 nan 0.000 0.490 437 D N 1.146 121.574 120.400 0.047 0.000 2.133 437 D HA -0.182 4.457 4.640 -0.002 0.000 0.195 437 D C 1.948 178.275 176.300 0.046 0.000 0.997 437 D CA 2.202 56.228 54.000 0.045 0.000 0.840 437 D CB -0.288 40.533 40.800 0.036 0.000 0.947 437 D HN 0.722 nan 8.370 nan 0.000 0.452 438 S N -0.770 114.955 115.700 0.042 0.000 2.423 438 S HA -0.092 4.377 4.470 -0.002 0.000 0.231 438 S C 1.992 176.620 174.600 0.047 0.000 1.014 438 S CA 1.171 59.394 58.200 0.040 0.000 0.965 438 S CB -0.412 62.808 63.200 0.033 0.000 0.785 438 S HN 0.122 nan 8.310 nan 0.000 0.495 439 T N 2.933 117.520 114.554 0.056 0.000 2.851 439 T HA 0.222 4.571 4.350 -0.002 0.000 0.262 439 T C 1.673 176.420 174.700 0.079 0.000 1.043 439 T CA 0.975 63.115 62.100 0.065 0.000 1.140 439 T CB -0.412 68.502 68.868 0.076 0.000 0.872 439 T HN 0.304 nan 8.240 nan 0.000 0.446 440 L N 1.065 122.340 121.223 0.087 0.000 2.141 440 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 440 L C 2.315 179.241 176.870 0.093 0.000 1.094 440 L CA 0.969 55.870 54.840 0.102 0.000 0.763 440 L CB -0.637 41.478 42.059 0.095 0.000 0.908 440 L HN 0.188 nan 8.230 nan 0.000 0.437 441 D N 0.623 121.065 120.400 0.070 0.000 2.097 441 D HA -0.152 4.487 4.640 -0.002 0.000 0.195 441 D C 2.285 178.621 176.300 0.061 0.000 0.989 441 D CA 1.542 55.579 54.000 0.061 0.000 0.827 441 D CB -0.067 40.760 40.800 0.045 0.000 0.966 441 D HN 0.282 nan 8.370 nan 0.000 0.456 442 A N 1.240 124.090 122.820 0.050 0.000 1.908 442 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 442 A C 2.335 179.938 177.584 0.031 0.000 1.181 442 A CA 2.438 54.496 52.037 0.034 0.000 0.627 442 A CB -0.777 18.237 19.000 0.024 0.000 0.818 442 A HN 0.246 nan 8.150 nan 0.000 0.445 443 A N -0.536 122.318 122.820 0.056 0.000 1.883 443 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 443 A C 1.983 179.642 177.584 0.125 0.000 1.186 443 A CA 1.669 53.737 52.037 0.051 0.000 0.624 443 A CB -0.581 18.508 19.000 0.148 0.000 0.822 443 A HN 0.553 nan 8.150 nan 0.000 0.444 444 E N -0.372 119.944 120.200 0.194 0.000 2.086 444 E HA -0.228 4.121 4.350 -0.002 0.000 0.200 444 E C 1.950 178.655 176.600 0.176 0.000 1.012 444 E CA 1.551 58.082 56.400 0.219 0.000 0.812 444 E CB -0.216 29.559 29.700 0.126 0.000 0.743 444 E HN 0.547 nan 8.360 nan 0.000 0.453 445 E N 0.283 120.543 120.200 0.101 0.000 2.204 445 E HA -0.111 4.238 4.350 -0.002 0.000 0.195 445 E C 2.144 178.784 176.600 0.068 0.000 0.990 445 E CA 0.488 56.932 56.400 0.073 0.000 0.821 445 E CB -0.206 29.518 29.700 0.041 0.000 0.750 445 E HN 0.402 nan 8.360 nan 0.000 0.477 446 I N -0.306 120.281 120.570 0.029 0.000 2.406 446 I HA -0.184 3.985 4.170 -0.002 0.000 0.249 446 I C 1.809 177.993 176.117 0.111 0.000 1.122 446 I CA 0.604 61.889 61.300 -0.026 0.000 1.431 446 I CB -0.129 37.775 38.000 -0.160 0.000 1.087 446 I HN -0.028 nan 8.210 nan 0.000 0.424 447 F N 0.775 120.871 119.950 0.243 0.000 2.163 447 F HA -0.043 4.483 4.527 -0.001 0.000 0.297 447 F C 2.653 178.579 175.800 0.210 0.000 1.094 447 F CA 1.073 59.234 58.000 0.268 0.000 1.290 447 F CB -0.637 38.409 39.000 0.077 0.000 1.017 447 F HN -0.152 nan 8.300 nan 0.000 0.483 448 R N -0.078 120.606 120.500 0.307 0.000 2.105 448 R HA -0.124 4.215 4.340 -0.002 0.000 0.239 448 R C 1.786 178.199 176.300 0.188 0.000 1.135 448 R CA 1.353 57.571 56.100 0.196 0.000 0.967 448 R CB -0.579 29.801 30.300 0.133 0.000 0.861 448 R HN 0.235 nan 8.270 nan 0.000 0.442 449 A N -0.354 122.574 122.820 0.180 0.000 2.337 449 A HA -0.050 4.269 4.320 -0.002 0.000 0.227 449 A C 1.358 179.048 177.584 0.176 0.000 1.259 449 A CA -0.410 51.707 52.037 0.134 0.000 0.870 449 A CB -0.552 18.485 19.000 0.061 0.000 0.927 449 A HN 0.504 nan 8.150 nan 0.000 0.497 450 W N 0.980 122.327 121.300 0.077 0.000 2.409 450 W HA -0.009 4.650 4.660 -0.001 0.000 0.299 450 W C -0.236 176.344 176.519 0.102 0.000 1.203 450 W CA 1.193 58.595 57.345 0.096 0.000 1.298 450 W CB -0.020 29.553 29.460 0.188 0.000 1.127 450 W HN 0.290 nan 8.180 nan 0.000 0.528 451 N N 0.000 118.949 118.700 0.416 0.000 1.763 451 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 451 N CA 0.000 53.217 53.050 0.277 0.000 0.885 451 N CB 0.000 38.653 38.487 0.276 0.000 1.341 451 N HN 0.000 nan 8.380 nan 0.000 0.667