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 3e2z_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 0.000 175.516 175.510 0.011 0.000 1.280 42 N CA 0.000 53.055 53.050 0.009 0.000 0.885 42 N CB 0.000 38.492 38.487 0.008 0.000 1.341 43 A N 2.036 124.865 122.820 0.015 0.000 2.331 43 A HA 0.420 4.745 4.320 0.008 0.000 0.283 43 A C 1.141 178.735 177.584 0.016 0.000 1.142 43 A CA -0.434 51.613 52.037 0.015 0.000 0.812 43 A CB 0.549 19.561 19.000 0.020 0.000 1.074 43 A HN 0.889 nan 8.150 nan 0.000 0.497 44 K N 1.013 121.421 120.400 0.012 0.000 2.049 44 K HA -0.290 4.035 4.320 0.008 0.000 0.219 44 K C 2.184 178.793 176.600 0.016 0.000 1.056 44 K CA 2.731 59.025 56.287 0.011 0.000 0.946 44 K CB -0.261 32.243 32.500 0.007 0.000 0.723 44 K HN 0.861 nan 8.250 nan 0.000 0.453 45 R N 0.886 121.398 120.500 0.019 0.000 2.211 45 R HA -0.161 4.184 4.340 0.008 0.000 0.240 45 R C 1.635 177.958 176.300 0.038 0.000 1.144 45 R CA 1.999 58.115 56.100 0.027 0.000 0.992 45 R CB -0.832 29.488 30.300 0.033 0.000 0.869 45 R HN 0.472 nan 8.270 nan 0.000 0.462 46 I N -1.284 119.307 120.570 0.036 0.000 3.928 46 I HA 0.257 4.432 4.170 0.008 0.000 0.335 46 I C -0.096 176.038 176.117 0.027 0.000 1.325 46 I CA -0.817 60.506 61.300 0.038 0.000 1.107 46 I CB 0.091 38.116 38.000 0.041 0.000 1.014 46 I HN -0.128 nan 8.210 nan 0.000 0.400 47 E N 2.982 123.195 120.200 0.021 0.000 2.729 47 E HA 0.161 4.516 4.350 0.008 0.000 0.246 47 E C 1.453 178.062 176.600 0.015 0.000 0.984 47 E CA 1.033 57.442 56.400 0.015 0.000 0.951 47 E CB -0.142 29.565 29.700 0.012 0.000 0.914 47 E HN 0.571 nan 8.360 nan 0.000 0.509 48 G N 4.083 112.889 108.800 0.010 0.000 2.166 48 G HA2 -0.286 3.679 3.960 0.008 0.000 0.260 48 G HA3 -0.286 3.679 3.960 0.008 0.000 0.260 48 G C 0.593 175.501 174.900 0.013 0.000 0.986 48 G CA 0.529 45.633 45.100 0.007 0.000 0.683 48 G HN 0.537 nan 8.290 nan 0.000 0.527 49 L N 0.947 122.182 121.223 0.020 0.000 2.653 49 L HA 0.201 4.545 4.340 0.008 0.000 0.232 49 L C 2.057 178.936 176.870 0.015 0.000 1.169 49 L CA 0.578 55.434 54.840 0.027 0.000 0.951 49 L CB -0.039 42.048 42.059 0.047 0.000 1.181 49 L HN 0.421 nan 8.230 nan 0.000 0.460 50 D N -1.027 119.373 120.400 0.000 0.000 2.271 50 D HA -0.078 4.567 4.640 0.008 0.000 0.206 50 D C 0.811 177.095 176.300 -0.026 0.000 0.967 50 D CA 0.188 54.183 54.000 -0.009 0.000 0.867 50 D CB -0.030 40.764 40.800 -0.010 0.000 0.960 50 D HN 0.232 nan 8.370 nan 0.000 0.509 51 S N 0.560 116.236 115.700 -0.040 0.000 2.481 51 S HA 0.175 4.649 4.470 0.008 0.000 0.282 51 S C -0.170 174.384 174.600 -0.077 0.000 1.243 51 S CA -0.838 57.319 58.200 -0.073 0.000 1.078 51 S CB 0.112 63.256 63.200 -0.093 0.000 0.916 51 S HN 0.291 nan 8.310 nan 0.000 0.495 52 N N 2.105 120.751 118.700 -0.089 0.000 2.361 52 N HA 0.372 5.117 4.740 0.008 0.000 0.302 52 N C 0.805 176.175 175.510 -0.234 0.000 1.074 52 N CA -0.858 52.134 53.050 -0.097 0.000 0.850 52 N CB 1.387 39.871 38.487 -0.006 0.000 1.228 52 N HN 0.223 nan 8.380 nan 0.000 0.491 53 V N 2.260 121.938 119.914 -0.394 0.000 2.343 53 V HA -0.194 3.931 4.120 0.008 0.000 0.247 53 V C 1.151 176.632 176.094 -1.021 0.000 1.051 53 V CA 1.564 63.402 62.300 -0.770 0.000 1.036 53 V CB -0.765 30.494 31.823 -0.940 0.000 0.654 53 V HN 0.762 nan 8.190 nan 0.000 0.451 54 W N -0.709 120.366 121.300 -0.375 0.000 2.436 54 W HA -0.001 4.663 4.660 0.007 0.000 0.284 54 W C 2.344 178.787 176.519 -0.127 0.000 1.225 54 W CA 0.521 57.761 57.345 -0.174 0.000 1.271 54 W CB -0.992 28.479 29.460 0.018 0.000 1.114 54 W HN -0.049 nan 8.180 nan 0.000 0.559 55 V N 1.077 121.029 119.914 0.062 0.000 2.282 55 V HA -0.349 3.776 4.120 0.008 0.000 0.249 55 V C 2.030 178.089 176.094 -0.059 0.000 1.057 55 V CA 2.301 64.604 62.300 0.005 0.000 1.032 55 V CB -0.858 30.951 31.823 -0.023 0.000 0.645 55 V HN 0.180 nan 8.190 nan 0.000 0.447 56 E N -0.478 119.602 120.200 -0.200 0.000 2.171 56 E HA -0.215 4.140 4.350 0.008 0.000 0.197 56 E C 1.574 178.098 176.600 -0.128 0.000 0.997 56 E CA 1.383 57.638 56.400 -0.242 0.000 0.810 56 E CB -0.166 29.301 29.700 -0.390 0.000 0.738 56 E HN 0.651 nan 8.360 nan 0.000 0.467 57 F N 0.029 120.005 119.950 0.043 0.000 2.754 57 F HA 0.016 4.547 4.527 0.007 0.000 0.303 57 F C 1.896 177.733 175.800 0.062 0.000 1.196 57 F CA 0.406 58.445 58.000 0.066 0.000 1.416 57 F CB -0.802 38.261 39.000 0.105 0.000 1.092 57 F HN -0.139 nan 8.300 nan 0.000 0.541 58 T N 0.155 114.802 114.554 0.155 0.000 3.320 58 T HA -0.045 4.310 4.350 0.008 0.000 0.258 58 T C 1.029 175.777 174.700 0.080 0.000 1.176 58 T CA 0.166 62.321 62.100 0.092 0.000 1.037 58 T CB -0.680 68.215 68.868 0.044 0.000 0.958 58 T HN 0.328 nan 8.240 nan 0.000 0.545 59 K N 0.095 120.571 120.400 0.126 0.000 2.440 59 K HA 0.392 4.716 4.320 0.008 0.000 0.252 59 K C 0.071 176.715 176.600 0.072 0.000 1.044 59 K CA -0.941 55.405 56.287 0.098 0.000 0.962 59 K CB 0.228 32.812 32.500 0.140 0.000 1.269 59 K HN 0.025 nan 8.250 nan 0.000 0.505 60 L N 1.012 122.257 121.223 0.037 0.000 2.700 60 L HA -0.139 4.205 4.340 0.008 0.000 0.272 60 L C 0.409 177.283 176.870 0.007 0.000 1.176 60 L CA 0.580 55.420 54.840 -0.000 0.000 0.961 60 L CB 0.165 42.207 42.059 -0.029 0.000 1.249 60 L HN 0.929 nan 8.230 nan 0.000 0.487 61 A N 2.927 125.751 122.820 0.007 0.000 2.189 61 A HA 0.291 4.616 4.320 0.008 0.000 0.177 61 A C 1.903 179.475 177.584 -0.021 0.000 1.745 61 A CA 0.547 52.578 52.037 -0.009 0.000 1.284 61 A CB -0.386 18.617 19.000 0.004 0.000 1.508 61 A HN 0.697 nan 8.150 nan 0.000 0.440 62 A N 0.663 123.476 122.820 -0.012 0.000 1.969 62 A HA -0.260 4.065 4.320 0.008 0.000 0.223 62 A C 1.142 178.708 177.584 -0.030 0.000 1.218 62 A CA 1.881 53.904 52.037 -0.022 0.000 0.667 62 A CB -1.005 17.986 19.000 -0.014 0.000 0.826 62 A HN 0.563 nan 8.150 nan 0.000 0.472 63 D N -0.752 119.628 120.400 -0.033 0.000 2.622 63 D HA -0.031 4.614 4.640 0.008 0.000 0.227 63 D C -0.979 175.299 176.300 -0.037 0.000 1.159 63 D CA -0.007 53.970 54.000 -0.038 0.000 0.865 63 D CB 0.759 41.531 40.800 -0.048 0.000 1.207 63 D HN 0.216 nan 8.370 nan 0.000 0.492 64 P HA -0.073 nan 4.420 nan 0.000 0.216 64 P C 1.096 178.377 177.300 -0.031 0.000 1.154 64 P CA 0.701 63.783 63.100 -0.031 0.000 0.857 64 P CB -0.037 31.647 31.700 -0.026 0.000 0.787 65 S N 0.371 116.049 115.700 -0.037 0.000 2.727 65 S HA 0.058 4.533 4.470 0.008 0.000 0.226 65 S C 0.692 175.264 174.600 -0.047 0.000 0.963 65 S CA -0.263 57.913 58.200 -0.040 0.000 0.950 65 S CB -1.466 61.706 63.200 -0.046 0.000 0.779 65 S HN 0.074 nan 8.310 nan 0.000 0.532 66 V N -0.054 119.833 119.914 -0.045 0.000 2.513 66 V HA 0.702 4.826 4.120 0.008 0.000 0.299 66 V C -0.230 175.849 176.094 -0.025 0.000 1.035 66 V CA -0.888 61.384 62.300 -0.047 0.000 0.889 66 V CB 1.709 33.497 31.823 -0.058 0.000 0.988 66 V HN 0.065 nan 8.190 nan 0.000 0.440 67 V N 5.952 125.855 119.914 -0.018 0.000 2.470 67 V HA 0.245 4.370 4.120 0.008 0.000 0.276 67 V C 0.580 176.697 176.094 0.039 0.000 1.040 67 V CA -0.084 62.226 62.300 0.016 0.000 1.008 67 V CB 0.752 32.587 31.823 0.021 0.000 0.990 67 V HN 1.006 nan 8.190 nan 0.000 0.477 68 N N 5.858 124.590 118.700 0.053 0.000 2.501 68 N HA 0.314 5.058 4.740 0.008 0.000 0.245 68 N C -0.294 175.286 175.510 0.118 0.000 0.974 68 N CA -0.410 52.677 53.050 0.062 0.000 0.941 68 N CB 1.411 39.912 38.487 0.023 0.000 1.122 68 N HN 0.666 nan 8.380 nan 0.000 0.507 69 L N 2.996 124.313 121.223 0.157 0.000 3.017 69 L HA 0.343 4.688 4.340 0.008 0.000 0.255 69 L C 1.626 178.608 176.870 0.187 0.000 1.247 69 L CA -0.339 54.642 54.840 0.235 0.000 1.038 69 L CB 0.551 42.861 42.059 0.419 0.000 1.380 69 L HN 0.556 nan 8.230 nan 0.000 0.548 70 G N -0.315 108.557 108.800 0.120 0.000 2.670 70 G HA2 0.003 3.968 3.960 0.008 0.000 0.219 70 G HA3 0.003 3.968 3.960 0.008 0.000 0.219 70 G C 0.426 175.451 174.900 0.208 0.000 1.342 70 G CA -0.033 45.114 45.100 0.078 0.000 0.902 70 G HN 0.216 nan 8.290 nan 0.000 0.553 71 Q N 0.007 119.934 119.800 0.212 0.000 2.417 71 Q HA 0.472 4.816 4.340 0.008 0.000 0.241 71 Q C 0.852 177.027 176.000 0.291 0.000 1.008 71 Q CA 0.444 56.398 55.803 0.250 0.000 0.901 71 Q CB 0.967 29.800 28.738 0.159 0.000 1.259 71 Q HN 0.306 nan 8.270 nan 0.000 0.489 72 G N 1.265 110.259 108.800 0.324 0.000 3.284 72 G HA2 0.151 4.116 3.960 0.008 0.000 0.251 72 G HA3 0.151 4.116 3.960 0.008 0.000 0.251 72 G C -0.932 174.039 174.900 0.119 0.000 0.913 72 G CA -0.150 45.116 45.100 0.278 0.000 1.947 72 G HN 0.464 nan 8.290 nan 0.000 0.635 73 F N 3.083 123.004 119.950 -0.050 0.000 2.293 73 F HA 0.468 4.999 4.527 0.008 0.000 0.370 73 F C -1.995 173.736 175.800 -0.114 0.000 1.090 73 F CA -3.424 54.540 58.000 -0.060 0.000 1.133 73 F CB 1.554 40.544 39.000 -0.017 0.000 1.360 73 F HN 0.038 nan 8.300 nan 0.000 0.489 74 P HA 0.118 nan 4.420 nan 0.000 0.269 74 P C -0.667 176.290 177.300 -0.572 0.000 1.209 74 P CA 0.112 62.921 63.100 -0.485 0.000 0.776 74 P CB 1.121 32.570 31.700 -0.417 0.000 0.876 75 D N 0.503 120.751 120.400 -0.252 0.000 2.513 75 D HA 0.075 4.720 4.640 0.008 0.000 0.222 75 D C 0.772 177.024 176.300 -0.080 0.000 1.210 75 D CA -0.339 53.577 54.000 -0.140 0.000 0.825 75 D CB -0.904 39.931 40.800 0.059 0.000 1.037 75 D HN 0.405 nan 8.370 nan 0.000 0.506 76 I N -0.917 119.597 120.570 -0.094 0.000 2.754 76 I HA 0.283 4.458 4.170 0.008 0.000 0.285 76 I C 0.102 176.179 176.117 -0.067 0.000 1.166 76 I CA -0.642 60.630 61.300 -0.048 0.000 1.417 76 I CB 0.732 38.723 38.000 -0.015 0.000 1.382 76 I HN -0.289 nan 8.210 nan 0.000 0.588 77 S N 5.892 121.566 115.700 -0.044 0.000 2.549 77 S HA 0.179 4.654 4.470 0.008 0.000 0.286 77 S C -1.948 172.597 174.600 -0.091 0.000 1.314 77 S CA -0.548 57.614 58.200 -0.063 0.000 1.062 77 S CB -0.184 62.989 63.200 -0.045 0.000 0.865 77 S HN 0.578 nan 8.310 nan 0.000 0.498 78 P HA 0.174 nan 4.420 nan 0.000 0.269 78 P C -2.554 174.548 177.300 -0.329 0.000 1.217 78 P CA -1.134 61.822 63.100 -0.239 0.000 0.783 78 P CB -0.537 30.995 31.700 -0.279 0.000 0.898 79 P HA -0.065 nan 4.420 nan 0.000 0.258 79 P C 0.954 177.870 177.300 -0.640 0.000 1.187 79 P CA 0.631 63.289 63.100 -0.737 0.000 0.767 79 P CB -0.058 30.822 31.700 -1.367 0.000 0.770 80 S N 3.155 118.662 115.700 -0.322 0.000 2.462 80 S HA -0.249 4.226 4.470 0.008 0.000 0.243 80 S C 1.602 176.130 174.600 -0.121 0.000 1.003 80 S CA 1.226 59.328 58.200 -0.164 0.000 0.970 80 S CB -1.354 61.820 63.200 -0.044 0.000 0.762 80 S HN 0.556 nan 8.310 nan 0.000 0.510 81 Y N 0.295 120.518 120.300 -0.128 0.000 2.420 81 Y HA 0.320 4.874 4.550 0.007 0.000 0.292 81 Y C 2.188 178.004 175.900 -0.140 0.000 1.119 81 Y CA 0.169 58.203 58.100 -0.111 0.000 1.229 81 Y CB -0.923 37.471 38.460 -0.109 0.000 1.026 81 Y HN 0.086 nan 8.280 nan 0.000 0.554 82 V N 1.184 120.764 119.914 -0.556 0.000 2.324 82 V HA -0.343 3.782 4.120 0.008 0.000 0.250 82 V C 2.324 178.340 176.094 -0.129 0.000 1.060 82 V CA 2.507 64.530 62.300 -0.462 0.000 1.042 82 V CB -0.645 30.729 31.823 -0.749 0.000 0.650 82 V HN 0.359 nan 8.190 nan 0.000 0.450 83 K N -0.574 119.761 120.400 -0.108 0.000 2.116 83 K HA -0.112 4.213 4.320 0.008 0.000 0.203 83 K C 2.097 178.731 176.600 0.057 0.000 1.052 83 K CA 0.993 57.297 56.287 0.029 0.000 0.952 83 K CB -0.166 32.332 32.500 -0.005 0.000 0.729 83 K HN 0.434 nan 8.250 nan 0.000 0.446 84 E N 0.891 121.115 120.200 0.040 0.000 2.045 84 E HA -0.248 4.107 4.350 0.008 0.000 0.212 84 E C 1.838 178.486 176.600 0.080 0.000 1.039 84 E CA 1.956 58.397 56.400 0.068 0.000 0.860 84 E CB 0.036 29.786 29.700 0.084 0.000 0.776 84 E HN 0.191 nan 8.360 nan 0.000 0.467 85 E N 0.323 120.577 120.200 0.091 0.000 2.160 85 E HA -0.200 4.155 4.350 0.008 0.000 0.195 85 E C 2.298 178.944 176.600 0.076 0.000 0.991 85 E CA 0.563 57.021 56.400 0.097 0.000 0.810 85 E CB -0.367 29.399 29.700 0.109 0.000 0.742 85 E HN 0.355 nan 8.360 nan 0.000 0.466 86 L N 0.728 122.008 121.223 0.095 0.000 1.989 86 L HA -0.241 4.104 4.340 0.008 0.000 0.211 86 L C 2.618 179.443 176.870 -0.075 0.000 1.071 86 L CA 1.454 56.279 54.840 -0.025 0.000 0.749 86 L CB -0.376 41.672 42.059 -0.019 0.000 0.890 86 L HN 0.124 nan 8.230 nan 0.000 0.431 87 S N -0.304 115.379 115.700 -0.027 0.000 2.369 87 S HA -0.284 4.191 4.470 0.008 0.000 0.225 87 S C 1.881 176.472 174.600 -0.015 0.000 1.043 87 S CA 1.947 60.122 58.200 -0.042 0.000 1.074 87 S CB -0.115 63.132 63.200 0.078 0.000 0.962 87 S HN 0.369 nan 8.310 nan 0.000 0.433 88 K N 0.679 121.133 120.400 0.090 0.000 2.103 88 K HA -0.099 4.226 4.320 0.008 0.000 0.207 88 K C 2.332 178.975 176.600 0.072 0.000 1.048 88 K CA 1.241 57.612 56.287 0.140 0.000 0.930 88 K CB -0.369 32.198 32.500 0.112 0.000 0.716 88 K HN 0.433 nan 8.250 nan 0.000 0.444 89 A N 1.612 124.430 122.820 -0.002 0.000 1.898 89 A HA -0.087 4.237 4.320 0.008 0.000 0.216 89 A C 2.414 179.932 177.584 -0.111 0.000 1.181 89 A CA 1.679 53.691 52.037 -0.043 0.000 0.620 89 A CB -0.649 18.308 19.000 -0.072 0.000 0.819 89 A HN 0.325 nan 8.150 nan 0.000 0.442 90 A N -1.032 121.656 122.820 -0.220 0.000 1.948 90 A HA -0.114 4.210 4.320 0.008 0.000 0.220 90 A C 1.769 179.123 177.584 -0.384 0.000 1.177 90 A CA 1.762 53.569 52.037 -0.383 0.000 0.636 90 A CB -0.756 17.869 19.000 -0.624 0.000 0.815 90 A HN 0.495 nan 8.150 nan 0.000 0.449 91 F N -0.338 119.594 119.950 -0.030 0.000 2.780 91 F HA 0.226 4.757 4.527 0.008 0.000 0.299 91 F C 0.472 176.260 175.800 -0.020 0.000 1.146 91 F CA -0.337 57.650 58.000 -0.022 0.000 1.428 91 F CB 0.129 39.120 39.000 -0.014 0.000 1.115 91 F HN 0.007 nan 8.300 nan 0.000 0.583 92 I N 0.827 121.450 120.570 0.088 0.000 2.304 92 I HA 0.085 4.260 4.170 0.008 0.000 0.291 92 I C 0.830 176.956 176.117 0.015 0.000 1.018 92 I CA -0.451 60.882 61.300 0.056 0.000 1.260 92 I CB 0.628 38.655 38.000 0.044 0.000 1.390 92 I HN -0.001 nan 8.210 nan 0.000 0.475 93 D N 4.884 125.295 120.400 0.020 0.000 2.103 93 D HA -0.221 4.424 4.640 0.008 0.000 0.190 93 D C 1.512 177.801 176.300 -0.018 0.000 0.997 93 D CA 1.871 55.869 54.000 -0.002 0.000 0.833 93 D CB -0.030 40.773 40.800 0.005 0.000 0.961 93 D HN 0.606 nan 8.370 nan 0.000 0.447 94 N N 0.315 119.013 118.700 -0.004 0.000 2.132 94 N HA -0.151 4.594 4.740 0.008 0.000 0.191 94 N C 1.505 176.996 175.510 -0.032 0.000 1.015 94 N CA 0.918 53.965 53.050 -0.005 0.000 0.864 94 N CB -0.139 38.361 38.487 0.021 0.000 1.006 94 N HN 0.158 nan 8.380 nan 0.000 0.430 95 M N 0.391 119.965 119.600 -0.042 0.000 2.722 95 M HA 0.018 4.502 4.480 0.008 0.000 0.238 95 M C 0.145 176.371 176.300 -0.124 0.000 1.098 95 M CA 0.971 56.217 55.300 -0.091 0.000 1.062 95 M CB -0.820 31.733 32.600 -0.079 0.000 1.573 95 M HN 0.174 nan 8.290 nan 0.000 0.531 96 N N -0.472 118.163 118.700 -0.107 0.000 2.204 96 N HA 0.086 4.831 4.740 0.008 0.000 0.219 96 N C -0.133 175.285 175.510 -0.153 0.000 1.151 96 N CA 0.002 52.972 53.050 -0.134 0.000 0.867 96 N CB 0.736 39.151 38.487 -0.120 0.000 1.043 96 N HN 0.201 nan 8.380 nan 0.000 0.516 97 Q N -0.555 119.166 119.800 -0.132 0.000 2.552 97 Q HA 0.312 4.656 4.340 0.008 0.000 0.289 97 Q C -0.567 175.362 176.000 -0.119 0.000 1.097 97 Q CA -0.739 54.972 55.803 -0.153 0.000 0.812 97 Q CB 0.515 29.220 28.738 -0.056 0.000 1.460 97 Q HN 0.133 nan 8.270 nan 0.000 0.452 98 Y N 0.294 120.561 120.300 -0.054 0.000 2.546 98 Y HA 0.149 4.704 4.550 0.008 0.000 0.351 98 Y C 1.169 177.041 175.900 -0.047 0.000 1.266 98 Y CA 0.934 58.996 58.100 -0.062 0.000 1.487 98 Y CB 0.375 38.786 38.460 -0.082 0.000 1.365 98 Y HN 0.424 nan 8.280 nan 0.000 0.642 99 T N 1.017 115.668 114.554 0.162 0.000 2.838 99 T HA 0.337 4.692 4.350 0.008 0.000 0.292 99 T C -0.730 174.012 174.700 0.070 0.000 1.113 99 T CA -1.047 61.129 62.100 0.127 0.000 1.008 99 T CB 0.914 69.879 68.868 0.161 0.000 1.259 99 T HN 0.623 nan 8.240 nan 0.000 0.520 100 R N 0.936 121.480 120.500 0.072 0.000 2.695 100 R HA -0.089 4.256 4.340 0.008 0.000 0.304 100 R C 1.596 177.881 176.300 -0.025 0.000 0.836 100 R CA 0.877 56.977 56.100 0.001 0.000 1.135 100 R CB -0.275 30.062 30.300 0.062 0.000 0.882 100 R HN 0.863 nan 8.270 nan 0.000 0.413 101 G N 3.698 112.372 108.800 -0.211 0.000 2.485 101 G HA2 -0.256 3.708 3.960 0.008 0.000 0.221 101 G HA3 -0.256 3.708 3.960 0.008 0.000 0.221 101 G C 0.664 175.627 174.900 0.105 0.000 1.115 101 G CA 0.556 45.557 45.100 -0.164 0.000 0.751 101 G HN 0.583 nan 8.290 nan 0.000 0.567 102 F N 0.664 120.723 119.950 0.181 0.000 2.695 102 F HA 0.466 4.998 4.527 0.009 0.000 0.303 102 F C 1.199 177.087 175.800 0.148 0.000 1.091 102 F CA -0.515 57.583 58.000 0.164 0.000 1.300 102 F CB 0.464 39.538 39.000 0.124 0.000 1.071 102 F HN 0.255 nan 8.300 nan 0.000 0.578 103 G N -0.474 108.510 108.800 0.305 0.000 2.196 103 G HA2 0.062 4.027 3.960 0.008 0.000 0.215 103 G HA3 0.062 4.027 3.960 0.008 0.000 0.215 103 G C -1.326 173.706 174.900 0.220 0.000 1.640 103 G CA -1.245 44.007 45.100 0.253 0.000 0.946 103 G HN 0.128 nan 8.290 nan 0.000 0.710 104 H N 4.092 123.239 119.070 0.128 0.000 3.195 104 H HA 0.116 4.676 4.556 0.008 0.000 0.302 104 H C -1.190 174.199 175.328 0.102 0.000 0.950 104 H CA 0.160 56.272 56.048 0.106 0.000 1.398 104 H CB 1.039 30.868 29.762 0.111 0.000 1.377 104 H HN 0.221 nan 8.280 nan 0.000 0.572 105 P HA -0.181 nan 4.420 nan 0.000 0.215 105 P C 1.225 178.400 177.300 -0.209 0.000 1.157 105 P CA 2.370 65.370 63.100 -0.167 0.000 0.868 105 P CB -0.070 31.576 31.700 -0.092 0.000 0.788 106 A N -0.140 122.441 122.820 -0.398 0.000 1.884 106 A HA -0.244 4.080 4.320 0.008 0.000 0.219 106 A C 2.174 179.760 177.584 0.003 0.000 1.197 106 A CA 2.058 54.048 52.037 -0.079 0.000 0.637 106 A CB -1.841 17.173 19.000 0.023 0.000 0.827 106 A HN 0.177 nan 8.150 nan 0.000 0.450 107 L N 0.516 121.733 121.223 -0.010 0.000 2.043 107 L HA -0.188 4.156 4.340 0.008 0.000 0.212 107 L C 2.615 179.436 176.870 -0.081 0.000 1.075 107 L CA 2.790 57.659 54.840 0.047 0.000 0.752 107 L CB -0.845 41.332 42.059 0.197 0.000 0.891 107 L HN 0.467 nan 8.230 nan 0.000 0.432 108 V N -2.590 117.297 119.914 -0.046 0.000 2.379 108 V HA -0.218 3.907 4.120 0.008 0.000 0.245 108 V C 2.565 178.606 176.094 -0.089 0.000 1.044 108 V CA 1.869 64.125 62.300 -0.072 0.000 1.036 108 V CB -1.149 30.677 31.823 0.003 0.000 0.664 108 V HN 0.530 nan 8.190 nan 0.000 0.453 109 K N 0.935 121.322 120.400 -0.022 0.000 2.089 109 K HA -0.214 4.111 4.320 0.008 0.000 0.210 109 K C 2.188 178.764 176.600 -0.039 0.000 1.048 109 K CA 2.071 58.389 56.287 0.051 0.000 0.926 109 K CB -0.540 32.065 32.500 0.174 0.000 0.714 109 K HN 0.624 nan 8.250 nan 0.000 0.448 110 A N 1.133 123.792 122.820 -0.269 0.000 1.840 110 A HA -0.094 4.231 4.320 0.008 0.000 0.214 110 A C 2.102 179.311 177.584 -0.626 0.000 1.198 110 A CA 1.176 52.738 52.037 -0.792 0.000 0.608 110 A CB -0.741 17.537 19.000 -1.203 0.000 0.839 110 A HN 0.305 nan 8.150 nan 0.000 0.443 111 L N -0.347 120.494 121.223 -0.637 0.000 2.030 111 L HA -0.322 4.023 4.340 0.008 0.000 0.222 111 L C 2.899 179.629 176.870 -0.232 0.000 1.082 111 L CA 1.925 56.427 54.840 -0.563 0.000 0.785 111 L CB -0.754 40.920 42.059 -0.642 0.000 0.895 111 L HN 0.522 nan 8.230 nan 0.000 0.439 112 S N -1.127 114.460 115.700 -0.189 0.000 2.378 112 S HA -0.336 4.139 4.470 0.008 0.000 0.229 112 S C 2.189 176.768 174.600 -0.036 0.000 1.052 112 S CA 1.938 60.089 58.200 -0.083 0.000 1.084 112 S CB -0.521 62.654 63.200 -0.042 0.000 0.950 112 S HN 0.605 nan 8.310 nan 0.000 0.440 113 C N 0.794 120.062 119.300 -0.054 0.000 2.455 113 C HA -0.026 4.439 4.460 0.008 0.000 0.281 113 C C 2.501 177.495 174.990 0.007 0.000 1.237 113 C CA 1.210 60.239 59.018 0.018 0.000 1.726 113 C CB -1.561 26.229 27.740 0.084 0.000 2.068 113 C HN 0.703 nan 8.230 nan 0.000 0.466 114 L N 0.215 121.390 121.223 -0.080 0.000 1.978 114 L HA -0.181 4.164 4.340 0.008 0.000 0.218 114 L C 2.226 179.060 176.870 -0.060 0.000 1.075 114 L CA 2.411 57.206 54.840 -0.074 0.000 0.767 114 L CB -1.495 40.435 42.059 -0.214 0.000 0.890 114 L HN 0.537 nan 8.230 nan 0.000 0.434 115 Y N -0.107 120.166 120.300 -0.044 0.000 2.224 115 Y HA -0.087 4.466 4.550 0.005 0.000 0.289 115 Y C 2.471 178.440 175.900 0.115 0.000 1.146 115 Y CA 1.475 59.613 58.100 0.063 0.000 1.182 115 Y CB -0.935 37.510 38.460 -0.026 0.000 0.983 115 Y HN 0.341 nan 8.280 nan 0.000 0.524 116 G N -0.630 108.244 108.800 0.124 0.000 2.484 116 G HA2 -0.188 3.776 3.960 0.008 0.000 0.218 116 G HA3 -0.188 3.776 3.960 0.008 0.000 0.218 116 G C 1.594 176.558 174.900 0.107 0.000 1.130 116 G CA 0.528 45.677 45.100 0.082 0.000 0.784 116 G HN 0.283 nan 8.290 nan 0.000 0.543 117 K N 0.080 120.542 120.400 0.103 0.000 1.991 117 K HA -0.012 4.313 4.320 0.008 0.000 0.212 117 K C 2.364 179.034 176.600 0.117 0.000 1.049 117 K CA 1.224 57.572 56.287 0.100 0.000 0.932 117 K CB -0.286 32.275 32.500 0.101 0.000 0.717 117 K HN 0.302 nan 8.250 nan 0.000 0.441 118 I N -0.270 120.382 120.570 0.137 0.000 2.151 118 I HA -0.333 3.842 4.170 0.008 0.000 0.243 118 I C 1.722 177.933 176.117 0.157 0.000 1.080 118 I CA 1.623 63.000 61.300 0.129 0.000 1.339 118 I CB -0.275 37.785 38.000 0.099 0.000 1.039 118 I HN 0.250 nan 8.210 nan 0.000 0.409 119 Y N 0.506 120.835 120.300 0.049 0.000 2.529 119 Y HA 0.010 4.566 4.550 0.010 0.000 0.290 119 Y C 0.549 176.433 175.900 -0.027 0.000 1.177 119 Y CA -0.460 57.653 58.100 0.022 0.000 1.305 119 Y CB 0.112 38.577 38.460 0.008 0.000 1.047 119 Y HN 0.165 nan 8.280 nan 0.000 0.522 120 Q N 1.154 121.025 119.800 0.119 0.000 2.423 120 Q HA -0.244 4.101 4.340 0.008 0.000 0.332 120 Q C -0.341 175.665 176.000 0.010 0.000 1.355 120 Q CA 1.198 57.031 55.803 0.051 0.000 0.947 120 Q CB -1.748 27.005 28.738 0.025 0.000 1.189 120 Q HN 0.777 nan 8.270 nan 0.000 0.418 121 R N -2.142 118.356 120.500 -0.004 0.000 2.712 121 R HA 0.495 4.840 4.340 0.008 0.000 0.272 121 R C -1.121 175.117 176.300 -0.103 0.000 1.032 121 R CA -0.962 55.078 56.100 -0.100 0.000 0.874 121 R CB 1.036 31.192 30.300 -0.240 0.000 1.256 121 R HN 0.030 nan 8.270 nan 0.000 0.468 122 Q N 1.673 121.401 119.800 -0.120 0.000 2.295 122 Q HA 0.372 4.716 4.340 0.008 0.000 0.259 122 Q C -0.501 175.428 176.000 -0.117 0.000 0.976 122 Q CA -0.088 55.663 55.803 -0.088 0.000 0.923 122 Q CB 1.335 30.038 28.738 -0.057 0.000 1.185 122 Q HN 0.401 nan 8.270 nan 0.000 0.410 123 I N 2.213 122.732 120.570 -0.084 0.000 2.382 123 I HA 0.124 4.299 4.170 0.008 0.000 0.286 123 I C 0.030 176.135 176.117 -0.019 0.000 1.002 123 I CA -0.720 60.539 61.300 -0.069 0.000 1.135 123 I CB 1.506 39.439 38.000 -0.110 0.000 1.288 123 I HN 0.479 nan 8.210 nan 0.000 0.448 124 D N 8.805 129.212 120.400 0.012 0.000 2.417 124 D HA 0.080 4.724 4.640 0.008 0.000 0.250 124 D C -1.786 174.523 176.300 0.015 0.000 1.166 124 D CA -1.343 52.669 54.000 0.021 0.000 0.881 124 D CB 1.923 42.746 40.800 0.038 0.000 1.164 124 D HN 0.230 nan 8.370 nan 0.000 0.467 125 P HA -0.013 nan 4.420 nan 0.000 0.222 125 P C 0.639 177.960 177.300 0.034 0.000 1.153 125 P CA 0.645 63.751 63.100 0.010 0.000 0.798 125 P CB 0.419 32.128 31.700 0.015 0.000 0.796 126 N N -0.810 117.922 118.700 0.052 0.000 2.388 126 N HA 0.012 4.757 4.740 0.008 0.000 0.176 126 N C 1.270 176.823 175.510 0.071 0.000 1.062 126 N CA 0.674 53.778 53.050 0.089 0.000 0.895 126 N CB 0.183 38.731 38.487 0.102 0.000 1.018 126 N HN 0.291 nan 8.380 nan 0.000 0.456 127 E N 0.225 120.446 120.200 0.035 0.000 2.465 127 E HA 0.126 4.481 4.350 0.008 0.000 0.209 127 E C 0.432 177.017 176.600 -0.026 0.000 0.951 127 E CA 0.160 56.563 56.400 0.005 0.000 0.997 127 E CB 0.546 30.259 29.700 0.021 0.000 1.025 127 E HN 0.295 nan 8.360 nan 0.000 0.500 128 E N 0.172 120.369 120.200 -0.004 0.000 2.562 128 E HA 0.227 4.582 4.350 0.008 0.000 0.214 128 E C -0.014 176.558 176.600 -0.046 0.000 0.979 128 E CA 0.078 56.474 56.400 -0.006 0.000 1.002 128 E CB 1.278 31.045 29.700 0.112 0.000 1.048 128 E HN 0.104 nan 8.360 nan 0.000 0.488 129 I N 1.501 122.046 120.570 -0.041 0.000 2.689 129 I HA 0.383 4.557 4.170 0.008 0.000 0.299 129 I C -1.246 174.865 176.117 -0.009 0.000 1.059 129 I CA -1.373 59.909 61.300 -0.030 0.000 1.055 129 I CB 2.235 40.214 38.000 -0.034 0.000 1.243 129 I HN -0.098 nan 8.210 nan 0.000 0.425 130 L N 6.215 127.456 121.223 0.030 0.000 2.470 130 L HA 0.564 4.909 4.340 0.008 0.000 0.268 130 L C -1.328 175.651 176.870 0.182 0.000 0.964 130 L CA -0.405 54.478 54.840 0.071 0.000 0.839 130 L CB 1.876 43.912 42.059 -0.039 0.000 1.276 130 L HN 0.297 nan 8.230 nan 0.000 0.403 131 V N 4.651 124.714 119.914 0.248 0.000 2.465 131 V HA 0.901 5.025 4.120 0.008 0.000 0.279 131 V C 0.588 176.848 176.094 0.278 0.000 1.045 131 V CA 0.337 62.816 62.300 0.299 0.000 0.938 131 V CB 0.853 32.863 31.823 0.312 0.000 0.986 131 V HN 1.058 nan 8.190 nan 0.000 0.467 132 A N 4.004 126.974 122.820 0.250 0.000 2.485 132 A HA 0.793 5.118 4.320 0.008 0.000 0.292 132 A C -0.646 177.049 177.584 0.184 0.000 1.147 132 A CA -0.665 51.510 52.037 0.230 0.000 0.750 132 A CB 1.681 20.805 19.000 0.207 0.000 1.331 132 A HN 0.560 nan 8.150 nan 0.000 0.419 133 V N 2.374 122.370 119.914 0.136 0.000 2.400 133 V HA 0.427 4.552 4.120 0.008 0.000 0.263 133 V C 1.293 177.426 176.094 0.066 0.000 1.026 133 V CA 1.288 63.618 62.300 0.049 0.000 1.077 133 V CB -1.103 30.649 31.823 -0.118 0.000 1.054 133 V HN 1.958 nan 8.190 nan 0.000 0.477 134 G N 4.821 113.673 108.800 0.087 0.000 2.914 134 G HA2 -0.033 3.932 3.960 0.008 0.000 0.254 134 G HA3 -0.033 3.932 3.960 0.008 0.000 0.254 134 G C 0.956 175.874 174.900 0.030 0.000 1.449 134 G CA 0.020 45.160 45.100 0.067 0.000 0.925 134 G HN 1.304 nan 8.290 nan 0.000 0.555 135 A N -0.971 121.817 122.820 -0.052 0.000 1.940 135 A HA 0.027 4.351 4.320 0.008 0.000 0.219 135 A C 2.085 179.685 177.584 0.027 0.000 1.176 135 A CA 2.516 54.490 52.037 -0.105 0.000 0.631 135 A CB -0.525 18.341 19.000 -0.224 0.000 0.814 135 A HN 0.967 nan 8.150 nan 0.000 0.446 136 Y N 0.029 120.341 120.300 0.020 0.000 2.053 136 Y HA -0.217 4.338 4.550 0.009 0.000 0.277 136 Y C 2.783 178.769 175.900 0.142 0.000 1.159 136 Y CA 1.778 59.941 58.100 0.106 0.000 1.125 136 Y CB -0.758 37.754 38.460 0.087 0.000 0.969 136 Y HN 0.341 nan 8.280 nan 0.000 0.492 137 G N -1.814 107.161 108.800 0.291 0.000 2.443 137 G HA2 -0.194 3.771 3.960 0.008 0.000 0.219 137 G HA3 -0.194 3.771 3.960 0.008 0.000 0.219 137 G C 1.721 176.794 174.900 0.289 0.000 1.131 137 G CA 1.095 46.374 45.100 0.298 0.000 0.775 137 G HN 0.414 nan 8.290 nan 0.000 0.547 138 S N 0.714 116.513 115.700 0.164 0.000 2.355 138 S HA -0.021 4.454 4.470 0.008 0.000 0.222 138 S C 2.246 176.893 174.600 0.078 0.000 1.031 138 S CA 0.745 59.000 58.200 0.092 0.000 0.993 138 S CB -0.295 62.902 63.200 -0.006 0.000 0.859 138 S HN 0.284 nan 8.310 nan 0.000 0.453 139 L N 0.430 121.703 121.223 0.084 0.000 1.990 139 L HA -0.163 4.182 4.340 0.008 0.000 0.213 139 L C 2.300 179.249 176.870 0.132 0.000 1.072 139 L CA 1.756 56.635 54.840 0.065 0.000 0.755 139 L CB -0.640 41.471 42.059 0.086 0.000 0.889 139 L HN 0.239 nan 8.230 nan 0.000 0.432 140 F N 0.871 120.878 119.950 0.095 0.000 2.126 140 F HA -0.241 4.291 4.527 0.008 0.000 0.299 140 F C 2.427 178.270 175.800 0.071 0.000 1.096 140 F CA 1.606 59.672 58.000 0.111 0.000 1.255 140 F CB -0.345 38.770 39.000 0.192 0.000 0.997 140 F HN 0.135 nan 8.300 nan 0.000 0.479 141 N N 0.179 118.935 118.700 0.094 0.000 2.120 141 N HA -0.155 4.589 4.740 0.008 0.000 0.188 141 N C 2.009 177.437 175.510 -0.135 0.000 1.024 141 N CA 1.606 54.627 53.050 -0.048 0.000 0.852 141 N CB -0.652 37.868 38.487 0.057 0.000 1.003 141 N HN 0.286 nan 8.380 nan 0.000 0.424 142 S N 1.081 116.724 115.700 -0.095 0.000 2.356 142 S HA -0.048 4.427 4.470 0.008 0.000 0.223 142 S C 2.088 176.594 174.600 -0.158 0.000 1.032 142 S CA 0.756 58.882 58.200 -0.123 0.000 1.005 142 S CB -0.177 62.954 63.200 -0.115 0.000 0.867 142 S HN 0.163 nan 8.310 nan 0.000 0.449 143 I N 1.887 122.355 120.570 -0.171 0.000 2.133 143 I HA -0.143 4.032 4.170 0.008 0.000 0.238 143 I C 2.678 178.653 176.117 -0.236 0.000 1.074 143 I CA 1.209 62.402 61.300 -0.178 0.000 1.342 143 I CB -0.485 37.444 38.000 -0.119 0.000 1.053 143 I HN 0.152 nan 8.210 nan 0.000 0.404 144 Q N 0.317 119.889 119.800 -0.381 0.000 2.197 144 Q HA -0.167 4.177 4.340 0.008 0.000 0.207 144 Q C 2.280 178.116 176.000 -0.273 0.000 0.984 144 Q CA 1.817 57.377 55.803 -0.404 0.000 0.869 144 Q CB -0.724 27.582 28.738 -0.720 0.000 0.906 144 Q HN 0.665 nan 8.270 nan 0.000 0.426 145 G N -0.322 108.334 108.800 -0.240 0.000 2.494 145 G HA2 0.026 3.991 3.960 0.008 0.000 0.216 145 G HA3 0.026 3.991 3.960 0.008 0.000 0.216 145 G C 1.249 176.036 174.900 -0.190 0.000 1.140 145 G CA 0.070 45.060 45.100 -0.182 0.000 0.801 145 G HN 0.259 nan 8.290 nan 0.000 0.536 146 L N 0.118 121.237 121.223 -0.174 0.000 2.858 146 L HA 0.366 4.711 4.340 0.008 0.000 0.251 146 L C -0.572 176.210 176.870 -0.147 0.000 1.149 146 L CA -0.037 54.706 54.840 -0.162 0.000 0.955 146 L CB 1.311 43.295 42.059 -0.125 0.000 1.289 146 L HN -0.129 nan 8.230 nan 0.000 0.542 147 V N -0.724 119.101 119.914 -0.148 0.000 2.623 147 V HA 0.415 4.540 4.120 0.008 0.000 0.304 147 V C -1.009 175.014 176.094 -0.119 0.000 1.054 147 V CA -0.862 61.361 62.300 -0.128 0.000 0.882 147 V CB 2.321 34.067 31.823 -0.129 0.000 1.002 147 V HN -0.052 nan 8.190 nan 0.000 0.424 148 D N 3.955 124.294 120.400 -0.102 0.000 2.326 148 D HA 0.448 5.093 4.640 0.008 0.000 0.251 148 D C -2.630 173.625 176.300 -0.075 0.000 1.023 148 D CA -1.635 52.314 54.000 -0.086 0.000 0.966 148 D CB 1.758 42.511 40.800 -0.078 0.000 1.156 148 D HN 0.245 nan 8.370 nan 0.000 0.494 149 P HA 0.052 nan 4.420 nan 0.000 0.261 149 P C 0.782 178.050 177.300 -0.054 0.000 1.173 149 P CA 1.113 64.182 63.100 -0.052 0.000 0.760 149 P CB 0.381 32.056 31.700 -0.042 0.000 0.783 150 G N 2.009 110.776 108.800 -0.056 0.000 2.241 150 G HA2 -0.190 3.775 3.960 0.008 0.000 0.244 150 G HA3 -0.190 3.775 3.960 0.008 0.000 0.244 150 G C 0.052 174.910 174.900 -0.070 0.000 0.998 150 G CA -0.258 44.809 45.100 -0.056 0.000 0.621 150 G HN 0.500 nan 8.290 nan 0.000 0.519 151 D N 1.387 121.738 120.400 -0.080 0.000 2.357 151 D HA 0.451 5.095 4.640 0.008 0.000 0.242 151 D C 0.570 176.799 176.300 -0.120 0.000 1.153 151 D CA 0.234 54.177 54.000 -0.095 0.000 0.918 151 D CB 0.626 41.365 40.800 -0.101 0.000 1.181 151 D HN 0.544 nan 8.370 nan 0.000 0.435 152 E N 0.136 120.251 120.200 -0.141 0.000 2.156 152 E HA 0.386 4.741 4.350 0.008 0.000 0.279 152 E C -0.788 175.680 176.600 -0.219 0.000 0.965 152 E CA -0.749 55.540 56.400 -0.186 0.000 0.789 152 E CB 1.818 31.403 29.700 -0.193 0.000 1.098 152 E HN 0.063 nan 8.360 nan 0.000 0.397 153 V N 4.899 124.665 119.914 -0.246 0.000 2.370 153 V HA 0.291 4.416 4.120 0.008 0.000 0.283 153 V C 0.217 176.111 176.094 -0.334 0.000 1.023 153 V CA -0.684 61.455 62.300 -0.268 0.000 0.857 153 V CB 0.931 32.616 31.823 -0.230 0.000 0.985 153 V HN 0.624 nan 8.190 nan 0.000 0.443 154 I N 5.963 126.322 120.570 -0.352 0.000 2.416 154 I HA 0.366 4.541 4.170 0.008 0.000 0.288 154 I C -0.363 175.606 176.117 -0.247 0.000 1.051 154 I CA 0.254 61.343 61.300 -0.352 0.000 1.375 154 I CB 0.695 38.422 38.000 -0.454 0.000 1.407 154 I HN 0.462 nan 8.210 nan 0.000 0.516 155 I N 6.566 127.022 120.570 -0.189 0.000 2.533 155 I HA 0.346 4.521 4.170 0.008 0.000 0.290 155 I C -0.434 175.787 176.117 0.174 0.000 1.056 155 I CA -0.464 60.818 61.300 -0.030 0.000 1.057 155 I CB 2.131 40.070 38.000 -0.101 0.000 1.240 155 I HN 0.473 nan 8.210 nan 0.000 0.423 156 M N 6.355 126.106 119.600 0.251 0.000 2.108 156 M HA 0.364 4.848 4.480 0.008 0.000 0.354 156 M C -0.403 176.160 176.300 0.438 0.000 1.229 156 M CA -0.654 54.837 55.300 0.319 0.000 1.081 156 M CB 1.475 34.249 32.600 0.290 0.000 1.606 156 M HN 0.463 nan 8.290 nan 0.000 0.467 157 V N 5.266 125.404 119.914 0.374 0.000 2.617 157 V HA 0.681 4.806 4.120 0.008 0.000 0.298 157 V C -2.493 173.565 176.094 -0.060 0.000 1.048 157 V CA -1.958 60.496 62.300 0.258 0.000 0.964 157 V CB 1.217 33.159 31.823 0.199 0.000 1.004 157 V HN 0.629 nan 8.190 nan 0.000 0.466 158 P HA 0.289 nan 4.420 nan 0.000 0.272 158 P C -1.086 176.251 177.300 0.061 0.000 1.223 158 P CA 0.185 63.073 63.100 -0.353 0.000 0.784 158 P CB 0.329 31.699 31.700 -0.549 0.000 0.923 159 F N -0.487 119.470 119.950 0.011 0.000 2.546 159 F HA 0.513 5.045 4.527 0.007 0.000 0.320 159 F C -0.155 175.587 175.800 -0.096 0.000 1.076 159 F CA -2.009 55.995 58.000 0.007 0.000 0.928 159 F CB 0.288 39.372 39.000 0.140 0.000 1.189 159 F HN 0.185 nan 8.300 nan 0.000 0.465 160 Y N 3.810 123.925 120.300 -0.309 0.000 2.810 160 Y HA -0.015 4.540 4.550 0.008 0.000 0.332 160 Y C 1.690 177.532 175.900 -0.097 0.000 1.243 160 Y CA -0.044 57.872 58.100 -0.308 0.000 1.537 160 Y CB 0.514 38.587 38.460 -0.645 0.000 1.265 160 Y HN 0.804 nan 8.280 nan 0.000 0.572 161 D N 3.078 123.202 120.400 -0.461 0.000 2.224 161 D HA -0.184 4.461 4.640 0.008 0.000 0.205 161 D C 2.034 178.376 176.300 0.070 0.000 0.965 161 D CA 1.214 55.144 54.000 -0.118 0.000 0.852 161 D CB -0.908 39.657 40.800 -0.391 0.000 0.947 161 D HN 0.633 nan 8.370 nan 0.000 0.494 162 C N -0.103 119.155 119.300 -0.070 0.000 2.472 162 C HA 0.016 4.480 4.460 0.008 0.000 0.278 162 C C 2.397 177.591 174.990 0.339 0.000 1.447 162 C CA -0.414 58.731 59.018 0.212 0.000 1.773 162 C CB -1.651 26.292 27.740 0.338 0.000 1.793 162 C HN 0.094 nan 8.230 nan 0.000 0.544 163 Y N 1.843 122.268 120.300 0.207 0.000 2.181 163 Y HA -0.066 4.490 4.550 0.009 0.000 0.288 163 Y C 2.669 178.558 175.900 -0.017 0.000 1.146 163 Y CA 1.563 59.710 58.100 0.078 0.000 1.164 163 Y CB -1.192 37.292 38.460 0.039 0.000 0.982 163 Y HN 0.531 nan 8.280 nan 0.000 0.515 164 E N 0.013 120.281 120.200 0.113 0.000 2.015 164 E HA -0.164 4.191 4.350 0.008 0.000 0.191 164 E C -0.573 176.084 176.600 0.096 0.000 0.991 164 E CA 1.369 57.792 56.400 0.039 0.000 0.802 164 E CB -0.787 28.987 29.700 0.123 0.000 0.759 164 E HN 0.251 nan 8.360 nan 0.000 0.447 165 P HA -0.160 nan 4.420 nan 0.000 0.217 165 P C 1.611 178.997 177.300 0.143 0.000 1.150 165 P CA 1.336 64.514 63.100 0.130 0.000 0.832 165 P CB -0.168 31.612 31.700 0.134 0.000 0.787 166 M N 0.024 119.738 119.600 0.191 0.000 2.255 166 M HA -0.170 4.314 4.480 0.008 0.000 0.260 166 M C 2.375 178.740 176.300 0.107 0.000 1.069 166 M CA 2.336 57.761 55.300 0.209 0.000 1.089 166 M CB -1.454 31.299 32.600 0.255 0.000 1.269 166 M HN -0.154 nan 8.290 nan 0.000 0.434 167 V N 0.228 120.171 119.914 0.049 0.000 2.380 167 V HA -0.308 3.817 4.120 0.008 0.000 0.251 167 V C 2.162 178.243 176.094 -0.023 0.000 1.063 167 V CA 2.048 64.333 62.300 -0.026 0.000 1.055 167 V CB -0.631 31.137 31.823 -0.092 0.000 0.657 167 V HN 0.441 nan 8.190 nan 0.000 0.455 168 R N -0.833 119.671 120.500 0.006 0.000 2.115 168 R HA -0.005 4.340 4.340 0.008 0.000 0.230 168 R C 2.366 178.683 176.300 0.029 0.000 1.111 168 R CA 1.787 57.893 56.100 0.010 0.000 0.976 168 R CB -0.404 29.914 30.300 0.030 0.000 0.870 168 R HN 0.643 nan 8.270 nan 0.000 0.445 169 M N 0.034 119.671 119.600 0.062 0.000 2.279 169 M HA -0.079 4.406 4.480 0.008 0.000 0.264 169 M C 1.429 177.755 176.300 0.044 0.000 1.062 169 M CA 1.599 56.946 55.300 0.079 0.000 1.099 169 M CB 0.207 32.900 32.600 0.155 0.000 1.394 169 M HN 0.092 nan 8.290 nan 0.000 0.426 170 A N -0.719 122.107 122.820 0.009 0.000 2.423 170 A HA 0.489 4.814 4.320 0.008 0.000 0.246 170 A C 1.323 178.882 177.584 -0.042 0.000 1.278 170 A CA 0.345 52.362 52.037 -0.033 0.000 0.903 170 A CB -0.679 18.278 19.000 -0.072 0.000 0.997 170 A HN 0.763 nan 8.150 nan 0.000 0.510 171 G N -1.626 107.157 108.800 -0.027 0.000 2.143 171 G HA2 0.088 4.053 3.960 0.008 0.000 0.248 171 G HA3 0.088 4.053 3.960 0.008 0.000 0.248 171 G C 0.417 175.287 174.900 -0.051 0.000 0.991 171 G CA 0.411 45.491 45.100 -0.033 0.000 0.689 171 G HN 1.568 nan 8.290 nan 0.000 0.522 172 A N -0.985 121.796 122.820 -0.065 0.000 2.256 172 A HA 0.906 5.231 4.320 0.008 0.000 0.318 172 A C 0.533 178.056 177.584 -0.102 0.000 1.103 172 A CA 0.126 52.109 52.037 -0.090 0.000 0.860 172 A CB 1.650 20.583 19.000 -0.111 0.000 1.182 172 A HN 1.805 nan 8.150 nan 0.000 0.501 173 V N 1.016 120.854 119.914 -0.127 0.000 2.350 173 V HA 0.561 4.685 4.120 0.008 0.000 0.276 173 V C -2.502 173.446 176.094 -0.243 0.000 1.028 173 V CA -2.187 60.022 62.300 -0.152 0.000 0.860 173 V CB 1.216 32.965 31.823 -0.124 0.000 0.990 173 V HN 0.760 nan 8.190 nan 0.000 0.453 174 P HA 0.189 nan 4.420 nan 0.000 0.271 174 P C -0.797 176.058 177.300 -0.742 0.000 1.216 174 P CA 0.083 62.839 63.100 -0.573 0.000 0.776 174 P CB 1.499 32.781 31.700 -0.697 0.000 0.881 175 V N 4.282 123.746 119.914 -0.752 0.000 2.483 175 V HA 0.351 4.475 4.120 0.008 0.000 0.297 175 V C -0.248 175.547 176.094 -0.498 0.000 1.027 175 V CA -0.416 61.541 62.300 -0.570 0.000 0.855 175 V CB 1.124 32.747 31.823 -0.333 0.000 0.995 175 V HN 0.338 nan 8.190 nan 0.000 0.424 176 F N 4.866 124.793 119.950 -0.038 0.000 2.443 176 F HA 0.713 5.245 4.527 0.007 0.000 0.335 176 F C 0.045 175.873 175.800 0.046 0.000 1.104 176 F CA -1.039 56.970 58.000 0.014 0.000 1.013 176 F CB 1.706 40.747 39.000 0.069 0.000 1.136 176 F HN 0.361 nan 8.300 nan 0.000 0.470 177 I N 5.510 126.258 120.570 0.297 0.000 2.569 177 I HA 0.536 4.710 4.170 0.008 0.000 0.290 177 I C -2.835 173.446 176.117 0.274 0.000 1.088 177 I CA -2.569 58.866 61.300 0.226 0.000 1.047 177 I CB 2.713 40.792 38.000 0.131 0.000 1.237 177 I HN 0.258 nan 8.210 nan 0.000 0.421 178 P HA 0.306 nan 4.420 nan 0.000 0.282 178 P C -0.853 176.666 177.300 0.364 0.000 1.249 178 P CA -0.373 62.940 63.100 0.356 0.000 0.806 178 P CB 1.208 33.139 31.700 0.386 0.000 0.984 179 L N 3.274 124.736 121.223 0.398 0.000 2.439 179 L HA 0.248 4.593 4.340 0.008 0.000 0.269 179 L C 1.194 178.417 176.870 0.588 0.000 1.179 179 L CA 0.184 55.289 54.840 0.441 0.000 0.828 179 L CB 0.081 42.328 42.059 0.314 0.000 1.106 179 L HN 0.343 nan 8.230 nan 0.000 0.467 180 R N 1.229 122.003 120.500 0.456 0.000 2.686 180 R HA 0.413 4.758 4.340 0.008 0.000 0.286 180 R C -0.810 175.500 176.300 0.017 0.000 0.969 180 R CA -0.699 55.551 56.100 0.249 0.000 0.898 180 R CB 2.118 32.484 30.300 0.110 0.000 1.183 180 R HN 0.553 nan 8.270 nan 0.000 0.456 181 S N 1.602 117.078 115.700 -0.374 0.000 2.585 181 S HA 0.234 4.709 4.470 0.008 0.000 0.273 181 S C -0.182 174.238 174.600 -0.301 0.000 1.339 181 S CA -0.359 57.455 58.200 -0.643 0.000 1.028 181 S CB 0.711 63.498 63.200 -0.688 0.000 0.906 181 S HN 0.336 nan 8.310 nan 0.000 0.528 182 K N 1.141 121.388 120.400 -0.256 0.000 2.340 182 K HA 0.457 4.781 4.320 0.008 0.000 0.244 182 K C -2.867 173.631 176.600 -0.170 0.000 0.973 182 K CA -2.343 53.845 56.287 -0.165 0.000 0.828 182 K CB 0.662 33.095 32.500 -0.112 0.000 1.226 182 K HN 0.267 nan 8.250 nan 0.000 0.437 183 P HA -0.118 nan 4.420 nan 0.000 0.255 183 P C -0.066 177.164 177.300 -0.117 0.000 1.161 183 P CA 0.322 63.337 63.100 -0.142 0.000 0.768 183 P CB -0.270 31.367 31.700 -0.106 0.000 0.746 184 T N -0.242 114.227 114.554 -0.142 0.000 2.640 184 T HA -0.006 4.348 4.350 0.008 0.000 0.316 184 T C 0.815 175.481 174.700 -0.057 0.000 1.036 184 T CA -0.110 61.944 62.100 -0.077 0.000 1.009 184 T CB 0.218 69.017 68.868 -0.115 0.000 1.017 184 T HN 0.401 nan 8.240 nan 0.000 0.530 185 D N -1.760 118.626 120.400 -0.023 0.000 2.344 185 D HA 0.291 4.936 4.640 0.008 0.000 0.242 185 D C 1.554 177.833 176.300 -0.035 0.000 1.159 185 D CA 0.327 54.312 54.000 -0.024 0.000 0.859 185 D CB -0.830 39.968 40.800 -0.004 0.000 0.925 185 D HN 1.050 nan 8.370 nan 0.000 0.510 186 G N 0.213 108.978 108.800 -0.057 0.000 2.550 186 G HA2 -0.482 3.483 3.960 0.008 0.000 0.233 186 G HA3 -0.482 3.483 3.960 0.008 0.000 0.233 186 G C 1.098 175.968 174.900 -0.049 0.000 1.170 186 G CA 0.582 45.645 45.100 -0.062 0.000 0.693 186 G HN 0.376 nan 8.290 nan 0.000 0.512 187 M N 0.848 120.432 119.600 -0.027 0.000 2.134 187 M HA 0.234 4.718 4.480 0.008 0.000 0.262 187 M C 1.458 177.758 176.300 0.001 0.000 1.076 187 M CA 2.158 57.450 55.300 -0.013 0.000 1.143 187 M CB -0.004 32.594 32.600 -0.004 0.000 1.346 187 M HN 0.571 nan 8.290 nan 0.000 0.421 188 K N -2.198 118.219 120.400 0.029 0.000 2.466 188 K HA 0.221 4.545 4.320 0.008 0.000 0.277 188 K C -1.849 174.860 176.600 0.182 0.000 1.039 188 K CA -0.874 55.461 56.287 0.079 0.000 0.904 188 K CB 1.090 33.633 32.500 0.073 0.000 1.506 188 K HN -0.008 nan 8.250 nan 0.000 0.441 189 W N 2.537 123.839 121.300 0.003 0.000 2.475 189 W HA 0.443 5.108 4.660 0.007 0.000 0.317 189 W C -1.083 175.479 176.519 0.073 0.000 1.046 189 W CA -0.226 57.136 57.345 0.028 0.000 1.215 189 W CB 1.250 30.734 29.460 0.040 0.000 1.335 189 W HN 0.733 nan 8.180 nan 0.000 0.471 190 T N 1.048 115.779 114.554 0.294 0.000 2.909 190 T HA 0.308 4.663 4.350 0.008 0.000 0.299 190 T C 0.830 175.612 174.700 0.136 0.000 1.073 190 T CA -0.409 61.772 62.100 0.135 0.000 0.999 190 T CB 1.704 70.667 68.868 0.158 0.000 1.098 190 T HN 0.226 nan 8.240 nan 0.000 0.477 191 S N 1.872 117.624 115.700 0.086 0.000 2.434 191 S HA -0.216 4.259 4.470 0.008 0.000 0.250 191 S C 2.139 176.829 174.600 0.150 0.000 1.102 191 S CA 2.200 60.462 58.200 0.104 0.000 1.104 191 S CB -0.835 62.358 63.200 -0.012 0.000 0.957 191 S HN 0.824 nan 8.310 nan 0.000 0.456 192 S N 0.802 116.562 115.700 0.101 0.000 2.469 192 S HA -0.071 4.404 4.470 0.008 0.000 0.238 192 S C 1.079 175.734 174.600 0.092 0.000 0.998 192 S CA 0.719 58.970 58.200 0.085 0.000 0.957 192 S CB -0.226 63.057 63.200 0.139 0.000 0.764 192 S HN 0.485 nan 8.310 nan 0.000 0.514 193 D N -0.512 119.970 120.400 0.138 0.000 2.340 193 D HA 0.066 4.710 4.640 0.008 0.000 0.220 193 D C -0.329 175.909 176.300 -0.103 0.000 1.039 193 D CA 0.214 54.241 54.000 0.045 0.000 0.866 193 D CB 0.215 41.101 40.800 0.144 0.000 0.913 193 D HN 0.408 nan 8.370 nan 0.000 0.523 194 W N 0.452 121.755 121.300 0.006 0.000 2.512 194 W HA 0.467 5.131 4.660 0.006 0.000 0.335 194 W C 0.771 177.228 176.519 -0.103 0.000 1.088 194 W CA -0.277 57.055 57.345 -0.022 0.000 1.236 194 W CB 1.677 31.103 29.460 -0.056 0.000 1.307 194 W HN -0.412 nan 8.180 nan 0.000 0.567 195 T N 1.400 116.052 114.554 0.164 0.000 2.652 195 T HA 0.486 4.841 4.350 0.008 0.000 0.303 195 T C -1.994 172.751 174.700 0.075 0.000 1.738 195 T CA -0.882 61.194 62.100 -0.041 0.000 0.969 195 T CB -0.045 68.707 68.868 -0.193 0.000 1.778 195 T HN 0.344 nan 8.240 nan 0.000 0.494 196 F N 0.698 120.696 119.950 0.080 0.000 2.577 196 F HA 0.798 5.326 4.527 0.003 0.000 0.318 196 F C -0.556 175.301 175.800 0.094 0.000 1.065 196 F CA -1.072 56.996 58.000 0.113 0.000 0.929 196 F CB 1.237 40.327 39.000 0.150 0.000 1.237 196 F HN 0.397 nan 8.300 nan 0.000 0.468 197 D N 3.180 123.808 120.400 0.380 0.000 2.347 197 D HA 0.333 4.977 4.640 0.008 0.000 0.235 197 D C -1.952 174.537 176.300 0.315 0.000 1.149 197 D CA -2.533 51.610 54.000 0.238 0.000 0.850 197 D CB 1.750 42.642 40.800 0.152 0.000 1.061 197 D HN 0.228 nan 8.370 nan 0.000 0.487 198 P HA -0.124 nan 4.420 nan 0.000 0.218 198 P C 1.015 178.428 177.300 0.189 0.000 1.146 198 P CA 1.167 64.437 63.100 0.283 0.000 0.813 198 P CB 0.277 32.087 31.700 0.183 0.000 0.778 199 R N -0.859 119.728 120.500 0.146 0.000 2.173 199 R HA 0.029 4.373 4.340 0.008 0.000 0.208 199 R C 2.182 178.552 176.300 0.116 0.000 1.035 199 R CA 0.558 56.725 56.100 0.111 0.000 1.004 199 R CB -0.465 29.884 30.300 0.082 0.000 0.917 199 R HN 0.304 nan 8.270 nan 0.000 0.462 200 E N 1.123 121.402 120.200 0.132 0.000 2.031 200 E HA -0.191 4.164 4.350 0.008 0.000 0.193 200 E C 1.880 178.561 176.600 0.135 0.000 0.994 200 E CA 0.906 57.382 56.400 0.126 0.000 0.800 200 E CB 0.059 29.842 29.700 0.139 0.000 0.752 200 E HN 0.029 nan 8.360 nan 0.000 0.447 201 L N 1.801 123.124 121.223 0.166 0.000 1.990 201 L HA -0.252 4.093 4.340 0.008 0.000 0.213 201 L C 2.327 179.351 176.870 0.255 0.000 1.072 201 L CA 2.469 57.413 54.840 0.174 0.000 0.755 201 L CB -0.825 41.321 42.059 0.146 0.000 0.889 201 L HN 0.162 nan 8.230 nan 0.000 0.432 202 E N -0.607 119.709 120.200 0.194 0.000 2.147 202 E HA -0.260 4.095 4.350 0.008 0.000 0.199 202 E C 1.860 178.575 176.600 0.192 0.000 1.005 202 E CA 1.720 58.221 56.400 0.168 0.000 0.810 202 E CB -0.320 29.444 29.700 0.107 0.000 0.736 202 E HN 0.655 nan 8.360 nan 0.000 0.460 203 S N -1.437 114.349 115.700 0.143 0.000 2.631 203 S HA 0.134 4.609 4.470 0.008 0.000 0.217 203 S C 1.252 175.886 174.600 0.058 0.000 0.958 203 S CA -0.272 57.985 58.200 0.096 0.000 0.920 203 S CB 0.265 63.511 63.200 0.076 0.000 0.776 203 S HN 0.081 nan 8.310 nan 0.000 0.517 204 K N 0.524 120.955 120.400 0.052 0.000 2.348 204 K HA 0.313 4.637 4.320 0.008 0.000 0.194 204 K C -0.493 175.982 176.600 -0.209 0.000 1.052 204 K CA -0.086 56.148 56.287 -0.089 0.000 1.004 204 K CB -0.194 32.215 32.500 -0.151 0.000 0.873 204 K HN 0.442 nan 8.250 nan 0.000 0.523 205 F N 2.456 122.280 119.950 -0.210 0.000 2.502 205 F HA -0.003 4.533 4.527 0.014 0.000 0.371 205 F C 1.325 176.872 175.800 -0.422 0.000 1.083 205 F CA -0.036 57.714 58.000 -0.417 0.000 1.174 205 F CB 0.459 39.071 39.000 -0.647 0.000 1.096 205 F HN -0.081 nan 8.300 nan 0.000 0.545 206 S N 0.442 116.029 115.700 -0.189 0.000 2.900 206 S HA 0.391 4.865 4.470 0.008 0.000 0.320 206 S C 0.712 175.305 174.600 -0.011 0.000 1.130 206 S CA -0.054 58.105 58.200 -0.068 0.000 0.863 206 S CB 1.111 64.284 63.200 -0.046 0.000 1.295 206 S HN 0.440 nan 8.310 nan 0.000 0.596 207 S N -0.466 115.260 115.700 0.042 0.000 2.603 207 S HA 0.254 4.729 4.470 0.008 0.000 0.220 207 S C 0.959 175.572 174.600 0.021 0.000 0.967 207 S CA -0.141 58.104 58.200 0.074 0.000 0.920 207 S CB -0.315 62.925 63.200 0.068 0.000 0.773 207 S HN 0.516 nan 8.310 nan 0.000 0.529 208 K N 1.476 121.862 120.400 -0.023 0.000 2.354 208 K HA 0.204 4.529 4.320 0.008 0.000 0.194 208 K C -0.089 176.461 176.600 -0.084 0.000 1.038 208 K CA 0.203 56.459 56.287 -0.051 0.000 1.052 208 K CB 0.199 32.661 32.500 -0.063 0.000 0.861 208 K HN 0.353 nan 8.250 nan 0.000 0.535 209 T N 2.063 116.555 114.554 -0.104 0.000 2.817 209 T HA 0.024 4.379 4.350 0.008 0.000 0.295 209 T C 1.155 175.804 174.700 -0.085 0.000 0.958 209 T CA 0.290 62.295 62.100 -0.158 0.000 1.157 209 T CB 1.378 70.086 68.868 -0.266 0.000 0.898 209 T HN -0.040 nan 8.240 nan 0.000 0.536 210 K N 2.602 122.936 120.400 -0.110 0.000 2.141 210 K HA 0.451 4.776 4.320 0.008 0.000 0.202 210 K C 0.472 177.023 176.600 -0.082 0.000 1.045 210 K CA 0.527 56.766 56.287 -0.080 0.000 0.971 210 K CB 0.309 32.750 32.500 -0.097 0.000 0.795 210 K HN 0.724 nan 8.250 nan 0.000 0.459 211 A N -0.209 122.530 122.820 -0.135 0.000 2.609 211 A HA 0.646 4.971 4.320 0.008 0.000 0.291 211 A C -1.635 175.833 177.584 -0.194 0.000 1.096 211 A CA -0.691 51.268 52.037 -0.130 0.000 0.684 211 A CB 0.888 19.806 19.000 -0.136 0.000 1.282 211 A HN 0.215 nan 8.150 nan 0.000 0.412 212 I N 0.869 121.345 120.570 -0.158 0.000 2.465 212 I HA 0.585 4.759 4.170 0.008 0.000 0.291 212 I C -1.186 174.825 176.117 -0.175 0.000 1.014 212 I CA -0.997 60.192 61.300 -0.186 0.000 1.093 212 I CB 1.139 39.074 38.000 -0.109 0.000 1.267 212 I HN 0.555 nan 8.210 nan 0.000 0.431 213 I N 7.929 128.374 120.570 -0.209 0.000 2.331 213 I HA 0.312 4.487 4.170 0.008 0.000 0.292 213 I C -0.738 175.267 176.117 -0.186 0.000 0.998 213 I CA -0.667 60.468 61.300 -0.275 0.000 1.267 213 I CB 1.476 39.209 38.000 -0.445 0.000 1.386 213 I HN 0.423 nan 8.210 nan 0.000 0.476 214 L N 7.547 128.655 121.223 -0.191 0.000 2.354 214 L HA 0.535 4.880 4.340 0.008 0.000 0.269 214 L C -0.761 176.036 176.870 -0.122 0.000 1.005 214 L CA -0.171 54.564 54.840 -0.174 0.000 0.819 214 L CB 1.903 43.813 42.059 -0.247 0.000 1.311 214 L HN 0.673 nan 8.230 nan 0.000 0.423 215 N N 2.405 121.082 118.700 -0.038 0.000 2.581 215 N HA 0.325 5.070 4.740 0.008 0.000 0.279 215 N C -1.792 173.785 175.510 0.112 0.000 1.124 215 N CA -0.146 52.945 53.050 0.068 0.000 0.833 215 N CB 1.280 39.900 38.487 0.222 0.000 1.338 215 N HN 0.767 nan 8.380 nan 0.000 0.533 216 T N 2.901 117.500 114.554 0.075 0.000 2.928 216 T HA 0.473 4.828 4.350 0.008 0.000 0.296 216 T C -2.989 171.837 174.700 0.209 0.000 1.000 216 T CA -1.414 60.817 62.100 0.218 0.000 0.989 216 T CB 1.690 70.695 68.868 0.228 0.000 1.005 216 T HN 0.242 nan 8.240 nan 0.000 0.442 217 P HA 0.200 nan 4.420 nan 0.000 0.275 217 P C -0.633 176.806 177.300 0.231 0.000 1.228 217 P CA -0.327 62.893 63.100 0.199 0.000 0.786 217 P CB 0.294 32.042 31.700 0.081 0.000 0.927 218 H N 2.998 122.154 119.070 0.144 0.000 2.582 218 H HA 0.207 4.767 4.556 0.007 0.000 0.345 218 H C -0.402 174.929 175.328 0.005 0.000 1.104 218 H CA 0.183 56.307 56.048 0.126 0.000 1.390 218 H CB 0.663 30.510 29.762 0.142 0.000 1.461 218 H HN 0.252 nan 8.280 nan 0.000 0.551 219 N N 5.476 123.907 118.700 -0.448 0.000 2.524 219 N HA 0.190 4.935 4.740 0.008 0.000 0.261 219 N C -2.442 172.638 175.510 -0.717 0.000 0.998 219 N CA -1.944 50.862 53.050 -0.407 0.000 0.915 219 N CB 1.686 40.073 38.487 -0.167 0.000 1.187 219 N HN 0.367 nan 8.380 nan 0.000 0.507 220 P HA 0.143 nan 4.420 nan 0.000 0.291 220 P C 0.777 177.935 177.300 -0.237 0.000 1.341 220 P CA 0.037 62.790 63.100 -0.578 0.000 0.999 220 P CB 0.494 31.683 31.700 -0.852 0.000 1.501 221 L N -4.185 116.989 121.223 -0.083 0.000 2.416 221 L HA 0.611 4.956 4.340 0.008 0.000 0.216 221 L C 1.407 178.247 176.870 -0.050 0.000 1.098 221 L CA 1.120 55.865 54.840 -0.158 0.000 0.840 221 L CB -1.304 40.493 42.059 -0.435 0.000 0.981 221 L HN 0.021 nan 8.230 nan 0.000 0.462 222 G N 0.833 109.658 108.800 0.042 0.000 2.137 222 G HA2 -0.323 3.642 3.960 0.008 0.000 0.237 222 G HA3 -0.323 3.642 3.960 0.008 0.000 0.237 222 G C 0.251 175.173 174.900 0.037 0.000 1.002 222 G CA 0.412 45.547 45.100 0.057 0.000 0.702 222 G HN 0.545 nan 8.290 nan 0.000 0.515 223 K N 0.300 120.710 120.400 0.018 0.000 2.484 223 K HA 0.321 4.645 4.320 0.008 0.000 0.280 223 K C 0.273 176.905 176.600 0.054 0.000 1.013 223 K CA -0.039 56.228 56.287 -0.034 0.000 1.029 223 K CB 0.375 32.788 32.500 -0.145 0.000 0.902 223 K HN 0.063 nan 8.250 nan 0.000 0.481 224 V N 6.968 126.855 119.914 -0.044 0.000 2.294 224 V HA 0.125 4.249 4.120 0.008 0.000 0.272 224 V C -0.615 175.540 176.094 0.101 0.000 1.027 224 V CA -0.722 61.614 62.300 0.059 0.000 0.823 224 V CB -0.106 31.688 31.823 -0.048 0.000 1.030 224 V HN 0.656 nan 8.190 nan 0.000 0.457 225 Y N 3.025 123.354 120.300 0.049 0.000 2.903 225 Y HA 0.083 4.636 4.550 0.005 0.000 0.338 225 Y C 1.568 177.489 175.900 0.034 0.000 1.265 225 Y CA 0.544 58.684 58.100 0.067 0.000 1.532 225 Y CB 0.488 39.015 38.460 0.113 0.000 1.293 225 Y HN 0.710 nan 8.280 nan 0.000 0.609 226 T N -0.065 114.578 114.554 0.148 0.000 2.934 226 T HA 0.267 4.621 4.350 0.008 0.000 0.283 226 T C 1.093 175.846 174.700 0.089 0.000 1.005 226 T CA -0.998 61.156 62.100 0.090 0.000 1.041 226 T CB 1.633 70.527 68.868 0.043 0.000 1.042 226 T HN 0.776 nan 8.240 nan 0.000 0.505 227 R N 0.380 120.912 120.500 0.053 0.000 2.117 227 R HA -0.207 4.138 4.340 0.008 0.000 0.243 227 R C 2.118 178.451 176.300 0.054 0.000 1.143 227 R CA 1.997 58.121 56.100 0.040 0.000 0.968 227 R CB -0.317 29.994 30.300 0.019 0.000 0.863 227 R HN 0.753 nan 8.270 nan 0.000 0.444 228 Q N 0.092 119.920 119.800 0.047 0.000 2.049 228 Q HA -0.097 4.247 4.340 0.008 0.000 0.198 228 Q C 1.873 177.918 176.000 0.074 0.000 0.971 228 Q CA 1.780 57.608 55.803 0.042 0.000 0.833 228 Q CB -0.007 28.737 28.738 0.011 0.000 0.896 228 Q HN 0.452 nan 8.270 nan 0.000 0.434 229 E N 0.632 120.874 120.200 0.069 0.000 2.049 229 E HA -0.204 4.151 4.350 0.008 0.000 0.198 229 E C 1.990 178.823 176.600 0.388 0.000 1.007 229 E CA 1.256 57.755 56.400 0.165 0.000 0.809 229 E CB -0.340 29.424 29.700 0.106 0.000 0.749 229 E HN 0.284 nan 8.360 nan 0.000 0.450 230 L N 0.720 122.116 121.223 0.288 0.000 2.079 230 L HA -0.245 4.100 4.340 0.008 0.000 0.210 230 L C 2.729 179.682 176.870 0.138 0.000 1.081 230 L CA 1.156 56.116 54.840 0.201 0.000 0.752 230 L CB -0.394 41.727 42.059 0.103 0.000 0.896 230 L HN 0.164 nan 8.230 nan 0.000 0.433 231 Q N 0.036 119.905 119.800 0.115 0.000 2.226 231 Q HA -0.131 4.214 4.340 0.008 0.000 0.204 231 Q C 1.996 178.051 176.000 0.092 0.000 0.975 231 Q CA 1.327 57.178 55.803 0.080 0.000 0.866 231 Q CB -0.093 28.678 28.738 0.055 0.000 0.915 231 Q HN 0.324 nan 8.270 nan 0.000 0.440 232 V N 0.041 120.050 119.914 0.159 0.000 2.453 232 V HA -0.204 3.921 4.120 0.008 0.000 0.247 232 V C 2.055 178.206 176.094 0.095 0.000 1.048 232 V CA 1.606 64.001 62.300 0.157 0.000 1.049 232 V CB -0.429 31.578 31.823 0.306 0.000 0.672 232 V HN 0.386 nan 8.190 nan 0.000 0.457 233 I N 0.638 121.282 120.570 0.123 0.000 2.315 233 I HA -0.172 4.003 4.170 0.008 0.000 0.248 233 I C 2.643 178.766 176.117 0.011 0.000 1.117 233 I CA 1.380 62.711 61.300 0.052 0.000 1.404 233 I CB -0.599 37.434 38.000 0.054 0.000 1.071 233 I HN 0.252 nan 8.210 nan 0.000 0.419 234 A N 0.575 123.411 122.820 0.026 0.000 1.902 234 A HA -0.217 4.108 4.320 0.008 0.000 0.217 234 A C 1.963 179.534 177.584 -0.021 0.000 1.181 234 A CA 1.921 53.963 52.037 0.010 0.000 0.623 234 A CB -0.545 18.470 19.000 0.024 0.000 0.818 234 A HN 0.316 nan 8.150 nan 0.000 0.443 235 D N 0.222 120.606 120.400 -0.027 0.000 2.092 235 D HA -0.141 4.504 4.640 0.008 0.000 0.193 235 D C 1.966 178.195 176.300 -0.118 0.000 0.994 235 D CA 1.234 55.203 54.000 -0.052 0.000 0.828 235 D CB -0.424 40.356 40.800 -0.033 0.000 0.963 235 D HN 0.445 nan 8.370 nan 0.000 0.450 236 L N 0.322 121.413 121.223 -0.221 0.000 2.042 236 L HA -0.203 4.142 4.340 0.008 0.000 0.210 236 L C 2.709 179.353 176.870 -0.377 0.000 1.076 236 L CA 0.926 55.478 54.840 -0.479 0.000 0.749 236 L CB -0.407 40.998 42.059 -1.091 0.000 0.893 236 L HN 0.145 nan 8.230 nan 0.000 0.432 237 C N -1.297 117.895 119.300 -0.181 0.000 2.440 237 C HA -0.089 4.376 4.460 0.008 0.000 0.278 237 C C 2.798 177.793 174.990 0.008 0.000 1.295 237 C CA 0.165 59.193 59.018 0.017 0.000 1.738 237 C CB -0.606 27.174 27.740 0.068 0.000 1.987 237 C HN 0.343 nan 8.230 nan 0.000 0.492 238 V N 1.374 121.274 119.914 -0.024 0.000 2.295 238 V HA -0.219 3.906 4.120 0.008 0.000 0.246 238 V C 2.704 178.771 176.094 -0.045 0.000 1.049 238 V CA 1.829 64.118 62.300 -0.017 0.000 1.024 238 V CB -0.713 31.101 31.823 -0.014 0.000 0.648 238 V HN 0.503 nan 8.190 nan 0.000 0.447 239 K N -0.818 119.526 120.400 -0.094 0.000 2.152 239 K HA -0.209 4.116 4.320 0.008 0.000 0.206 239 K C 1.924 178.356 176.600 -0.281 0.000 1.048 239 K CA 1.638 57.815 56.287 -0.184 0.000 0.933 239 K CB -0.178 32.188 32.500 -0.223 0.000 0.721 239 K HN 0.596 nan 8.250 nan 0.000 0.447 240 H N -0.726 118.313 119.070 -0.052 0.000 2.622 240 H HA -0.003 4.557 4.556 0.007 0.000 0.269 240 H C -0.407 174.945 175.328 0.041 0.000 0.977 240 H CA 0.439 56.501 56.048 0.022 0.000 1.179 240 H CB 0.452 30.284 29.762 0.117 0.000 1.458 240 H HN 0.269 nan 8.280 nan 0.000 0.531 241 D N 1.911 122.373 120.400 0.104 0.000 3.437 241 D HA -0.141 4.503 4.640 0.008 0.000 0.243 241 D C -0.294 176.063 176.300 0.095 0.000 1.104 241 D CA 1.088 55.131 54.000 0.071 0.000 1.009 241 D CB -0.722 40.102 40.800 0.040 0.000 0.937 241 D HN 0.535 nan 8.370 nan 0.000 0.417 242 T N -0.684 113.934 114.554 0.107 0.000 2.865 242 T HA 0.745 5.100 4.350 0.008 0.000 0.294 242 T C 0.247 174.979 174.700 0.052 0.000 1.119 242 T CA -1.155 61.003 62.100 0.097 0.000 1.007 242 T CB 1.121 70.094 68.868 0.176 0.000 1.225 242 T HN 0.213 nan 8.240 nan 0.000 0.515 243 L N 0.656 121.883 121.223 0.008 0.000 2.379 243 L HA 0.648 4.992 4.340 0.008 0.000 0.269 243 L C 0.290 177.138 176.870 -0.036 0.000 1.084 243 L CA -1.008 53.812 54.840 -0.033 0.000 0.802 243 L CB 1.378 43.394 42.059 -0.072 0.000 1.175 243 L HN 0.868 nan 8.230 nan 0.000 0.448 244 C N 3.872 123.139 119.300 -0.055 0.000 2.382 244 C HA 0.658 5.122 4.460 0.008 0.000 0.327 244 C C -0.170 174.752 174.990 -0.113 0.000 1.250 244 C CA -0.577 58.398 59.018 -0.072 0.000 1.707 244 C CB 0.086 27.797 27.740 -0.048 0.000 2.272 244 C HN 0.662 nan 8.230 nan 0.000 0.506 245 I N 4.875 125.359 120.570 -0.145 0.000 2.389 245 I HA 0.321 4.496 4.170 0.008 0.000 0.288 245 I C 0.038 176.045 176.117 -0.183 0.000 0.999 245 I CA 0.221 61.419 61.300 -0.170 0.000 1.129 245 I CB 1.780 39.657 38.000 -0.205 0.000 1.288 245 I HN 0.639 nan 8.210 nan 0.000 0.444 246 S N 4.988 120.599 115.700 -0.148 0.000 2.601 246 S HA 0.185 4.660 4.470 0.008 0.000 0.312 246 S C -0.565 173.964 174.600 -0.119 0.000 1.107 246 S CA -0.669 57.455 58.200 -0.127 0.000 1.129 246 S CB 0.352 63.504 63.200 -0.081 0.000 0.982 246 S HN 0.528 nan 8.310 nan 0.000 0.469 247 D N 3.863 124.184 120.400 -0.132 0.000 2.383 247 D HA 0.118 4.762 4.640 0.008 0.000 0.245 247 D C 0.347 176.587 176.300 -0.099 0.000 1.263 247 D CA 0.124 54.055 54.000 -0.116 0.000 0.936 247 D CB 0.564 41.343 40.800 -0.035 0.000 1.053 247 D HN 0.668 nan 8.370 nan 0.000 0.507 248 E N 2.372 122.489 120.200 -0.138 0.000 2.651 248 E HA 0.015 4.370 4.350 0.008 0.000 0.208 248 E C 1.948 178.368 176.600 -0.300 0.000 0.997 248 E CA -0.047 56.263 56.400 -0.150 0.000 1.020 248 E CB 0.697 30.373 29.700 -0.040 0.000 1.052 248 E HN 0.387 nan 8.360 nan 0.000 0.465 249 V N -1.222 118.454 119.914 -0.396 0.000 2.439 249 V HA -0.307 3.818 4.120 0.008 0.000 0.253 249 V C 1.283 177.007 176.094 -0.618 0.000 1.074 249 V CA 1.506 63.468 62.300 -0.563 0.000 1.076 249 V CB -0.952 30.438 31.823 -0.722 0.000 0.664 249 V HN 0.265 nan 8.190 nan 0.000 0.461 250 Y N 2.430 122.565 120.300 -0.276 0.000 2.596 250 Y HA 0.264 4.819 4.550 0.007 0.000 0.316 250 Y C 2.214 177.879 175.900 -0.392 0.000 1.156 250 Y CA -0.081 57.829 58.100 -0.317 0.000 1.300 250 Y CB -1.081 37.189 38.460 -0.317 0.000 1.130 250 Y HN 0.590 nan 8.280 nan 0.000 0.518 251 E N -1.247 118.663 120.200 -0.484 0.000 2.153 251 E HA -0.238 4.117 4.350 0.008 0.000 0.194 251 E C 0.765 176.876 176.600 -0.816 0.000 0.988 251 E CA 1.538 57.368 56.400 -0.951 0.000 0.811 251 E CB -0.481 28.436 29.700 -1.306 0.000 0.746 251 E HN 0.595 nan 8.360 nan 0.000 0.466 252 W N 1.221 122.347 121.300 -0.289 0.000 3.139 252 W HA 0.272 4.939 4.660 0.011 0.000 0.260 252 W C 0.604 176.989 176.519 -0.224 0.000 1.312 252 W CA -0.365 56.838 57.345 -0.237 0.000 1.606 252 W CB 0.306 29.620 29.460 -0.243 0.000 1.118 252 W HN -0.087 nan 8.180 nan 0.000 0.675 253 L N 1.694 122.844 121.223 -0.123 0.000 2.536 253 L HA 0.262 4.607 4.340 0.008 0.000 0.242 253 L C -0.265 176.300 176.870 -0.507 0.000 1.280 253 L CA -0.288 54.398 54.840 -0.257 0.000 1.221 253 L CB -0.569 41.361 42.059 -0.215 0.000 1.449 253 L HN -0.308 nan 8.230 nan 0.000 0.405 254 V N 0.319 119.976 119.914 -0.429 0.000 2.555 254 V HA 0.422 4.547 4.120 0.008 0.000 0.302 254 V C -0.335 175.536 176.094 -0.371 0.000 1.038 254 V CA -0.617 61.457 62.300 -0.376 0.000 0.887 254 V CB 1.930 33.704 31.823 -0.081 0.000 0.991 254 V HN 0.203 nan 8.190 nan 0.000 0.434 255 Y N 0.924 121.313 120.300 0.148 0.000 2.545 255 Y HA 0.475 5.030 4.550 0.009 0.000 0.324 255 Y C 1.127 177.118 175.900 0.152 0.000 1.220 255 Y CA -0.873 57.312 58.100 0.143 0.000 1.290 255 Y CB 0.744 39.286 38.460 0.138 0.000 1.355 255 Y HN 0.643 nan 8.280 nan 0.000 0.516 256 T N -0.136 114.586 114.554 0.279 0.000 2.934 256 T HA 0.349 4.704 4.350 0.008 0.000 0.306 256 T C 1.038 175.780 174.700 0.069 0.000 1.042 256 T CA 0.882 63.067 62.100 0.143 0.000 1.145 256 T CB -0.429 68.501 68.868 0.103 0.000 0.982 256 T HN 1.253 nan 8.240 nan 0.000 0.544 257 G N 3.144 111.922 108.800 -0.036 0.000 2.157 257 G HA2 -0.133 3.832 3.960 0.008 0.000 0.239 257 G HA3 -0.133 3.832 3.960 0.008 0.000 0.239 257 G C 0.013 174.588 174.900 -0.541 0.000 0.982 257 G CA 0.280 45.226 45.100 -0.257 0.000 0.650 257 G HN 1.028 nan 8.290 nan 0.000 0.527 258 H N -0.770 118.339 119.070 0.064 0.000 3.016 258 H HA 0.683 5.243 4.556 0.006 0.000 0.362 258 H C -0.901 174.452 175.328 0.041 0.000 1.233 258 H CA 0.117 56.197 56.048 0.054 0.000 1.124 258 H CB 2.000 31.803 29.762 0.068 0.000 1.850 258 H HN 0.142 nan 8.280 nan 0.000 0.549 259 T N 0.927 115.584 114.554 0.171 0.000 2.928 259 T HA 0.077 4.431 4.350 0.008 0.000 0.296 259 T C -0.521 174.215 174.700 0.061 0.000 1.000 259 T CA -0.737 61.416 62.100 0.088 0.000 0.989 259 T CB 1.232 70.128 68.868 0.046 0.000 1.005 259 T HN 0.508 nan 8.240 nan 0.000 0.442 260 H N 2.763 121.810 119.070 -0.038 0.000 3.091 260 H HA 0.403 4.966 4.556 0.013 0.000 0.289 260 H C -0.041 175.238 175.328 -0.082 0.000 0.995 260 H CA 0.224 56.222 56.048 -0.085 0.000 1.461 260 H CB 0.091 29.736 29.762 -0.195 0.000 1.510 260 H HN 0.432 nan 8.280 nan 0.000 0.546 261 V N 4.673 124.243 119.914 -0.573 0.000 2.604 261 V HA 0.452 4.576 4.120 0.008 0.000 0.305 261 V C -0.851 174.908 176.094 -0.560 0.000 1.043 261 V CA -1.004 61.030 62.300 -0.443 0.000 0.888 261 V CB 1.629 33.339 31.823 -0.189 0.000 0.995 261 V HN 0.803 nan 8.190 nan 0.000 0.429 262 K N 5.107 125.271 120.400 -0.393 0.000 2.234 262 K HA 0.427 4.752 4.320 0.008 0.000 0.277 262 K C 0.833 177.332 176.600 -0.168 0.000 1.038 262 K CA -0.349 55.770 56.287 -0.280 0.000 0.888 262 K CB 2.032 34.366 32.500 -0.277 0.000 1.091 262 K HN 0.824 nan 8.250 nan 0.000 0.467 263 I N 2.775 123.280 120.570 -0.109 0.000 2.248 263 I HA -0.346 3.829 4.170 0.008 0.000 0.248 263 I C 1.944 178.061 176.117 -0.000 0.000 1.107 263 I CA 1.511 62.784 61.300 -0.045 0.000 1.373 263 I CB 0.077 38.055 38.000 -0.036 0.000 1.055 263 I HN 0.830 nan 8.210 nan 0.000 0.418 264 A N -0.330 122.504 122.820 0.023 0.000 2.131 264 A HA -0.265 4.059 4.320 0.008 0.000 0.220 264 A C 2.281 179.988 177.584 0.205 0.000 1.158 264 A CA 2.208 54.343 52.037 0.162 0.000 0.665 264 A CB -1.072 18.121 19.000 0.321 0.000 0.795 264 A HN 0.618 nan 8.150 nan 0.000 0.460 265 T N -2.692 111.874 114.554 0.021 0.000 3.035 265 T HA 0.193 4.547 4.350 0.008 0.000 0.259 265 T C 0.669 175.391 174.700 0.038 0.000 1.078 265 T CA -0.010 62.090 62.100 0.000 0.000 1.132 265 T CB -0.468 68.325 68.868 -0.125 0.000 0.900 265 T HN 0.052 nan 8.240 nan 0.000 0.480 266 L N 2.609 123.851 121.223 0.031 0.000 2.499 266 L HA 0.309 4.654 4.340 0.008 0.000 0.281 266 L C -2.130 174.775 176.870 0.058 0.000 1.234 266 L CA -1.720 53.139 54.840 0.033 0.000 0.839 266 L CB -0.251 41.822 42.059 0.025 0.000 1.104 266 L HN 0.089 nan 8.230 nan 0.000 0.500 267 P HA 0.108 nan 4.420 nan 0.000 0.256 267 P C 0.663 178.000 177.300 0.063 0.000 1.173 267 P CA 1.231 64.361 63.100 0.050 0.000 0.768 267 P CB 0.220 31.939 31.700 0.032 0.000 0.758 268 G N 3.262 112.117 108.800 0.092 0.000 2.175 268 G HA2 -0.288 3.677 3.960 0.008 0.000 0.244 268 G HA3 -0.288 3.677 3.960 0.008 0.000 0.244 268 G C 0.882 175.847 174.900 0.108 0.000 0.982 268 G CA -0.008 45.148 45.100 0.093 0.000 0.641 268 G HN 0.361 nan 8.290 nan 0.000 0.527 269 M N -0.447 119.229 119.600 0.126 0.000 2.394 269 M HA 0.228 4.712 4.480 0.008 0.000 0.266 269 M C 2.074 178.456 176.300 0.138 0.000 1.098 269 M CA 0.486 55.850 55.300 0.107 0.000 1.149 269 M CB -1.321 31.328 32.600 0.082 0.000 1.369 269 M HN 0.565 nan 8.290 nan 0.000 0.450 270 W N 3.264 124.601 121.300 0.061 0.000 2.274 270 W HA -0.270 4.390 4.660 0.001 0.000 0.314 270 W C 1.185 177.745 176.519 0.069 0.000 1.254 270 W CA 2.279 59.675 57.345 0.084 0.000 1.265 270 W CB -0.080 29.436 29.460 0.092 0.000 1.141 270 W HN 0.358 nan 8.180 nan 0.000 0.505 271 E N 0.573 120.734 120.200 -0.066 0.000 2.463 271 E HA -0.034 4.321 4.350 0.008 0.000 0.193 271 E C 1.308 177.877 176.600 -0.053 0.000 1.041 271 E CA 0.251 56.604 56.400 -0.077 0.000 0.879 271 E CB -0.352 29.468 29.700 0.200 0.000 0.997 271 E HN 0.594 nan 8.360 nan 0.000 0.478 272 R N -0.510 119.930 120.500 -0.101 0.000 2.566 272 R HA 0.287 4.631 4.340 0.008 0.000 0.388 272 R C -0.373 175.853 176.300 -0.122 0.000 0.989 272 R CA -0.350 55.706 56.100 -0.073 0.000 1.164 272 R CB 0.297 30.595 30.300 -0.003 0.000 1.459 272 R HN -0.154 nan 8.270 nan 0.000 0.553 273 T N 1.947 116.379 114.554 -0.202 0.000 2.841 273 T HA 0.496 4.850 4.350 0.008 0.000 0.283 273 T C -0.563 173.990 174.700 -0.245 0.000 1.000 273 T CA -0.539 61.456 62.100 -0.175 0.000 0.977 273 T CB 2.174 70.982 68.868 -0.099 0.000 0.979 273 T HN 0.040 nan 8.240 nan 0.000 0.446 274 I N 3.180 123.637 120.570 -0.189 0.000 2.377 274 I HA 0.391 4.565 4.170 0.008 0.000 0.293 274 I C 0.157 176.204 176.117 -0.116 0.000 0.987 274 I CA -0.519 60.673 61.300 -0.181 0.000 1.185 274 I CB 1.676 39.573 38.000 -0.171 0.000 1.341 274 I HN 0.597 nan 8.210 nan 0.000 0.455 275 T N 7.029 121.541 114.554 -0.070 0.000 2.829 275 T HA 0.650 5.004 4.350 0.008 0.000 0.280 275 T C -0.023 174.647 174.700 -0.051 0.000 0.999 275 T CA -0.394 61.696 62.100 -0.016 0.000 0.983 275 T CB 1.941 70.883 68.868 0.123 0.000 0.968 275 T HN 0.267 nan 8.240 nan 0.000 0.446 276 I N 1.987 122.494 120.570 -0.104 0.000 2.441 276 I HA 0.656 4.831 4.170 0.008 0.000 0.295 276 I C 0.731 176.653 176.117 -0.324 0.000 0.994 276 I CA -0.636 60.540 61.300 -0.206 0.000 1.144 276 I CB 1.923 39.803 38.000 -0.201 0.000 1.314 276 I HN 0.747 nan 8.210 nan 0.000 0.445 277 G N 2.768 111.142 108.800 -0.709 0.000 2.788 277 G HA2 0.691 4.656 3.960 0.008 0.000 0.293 277 G HA3 0.691 4.656 3.960 0.008 0.000 0.293 277 G C -1.385 172.693 174.900 -1.369 0.000 1.305 277 G CA -0.487 44.053 45.100 -0.934 0.000 1.005 277 G HN 0.530 nan 8.290 nan 0.000 0.496 278 S N -1.924 113.115 115.700 -1.100 0.000 2.537 278 S HA 0.576 5.050 4.470 0.008 0.000 0.270 278 S C 0.876 175.339 174.600 -0.229 0.000 1.142 278 S CA 0.531 58.272 58.200 -0.765 0.000 0.870 278 S CB 1.500 64.452 63.200 -0.413 0.000 1.112 278 S HN 1.501 nan 8.310 nan 0.000 0.466 279 A N 3.572 126.449 122.820 0.094 0.000 1.897 279 A HA 0.239 4.564 4.320 0.008 0.000 0.215 279 A C 2.125 179.790 177.584 0.135 0.000 1.181 279 A CA 1.804 54.050 52.037 0.348 0.000 0.620 279 A CB -1.656 17.597 19.000 0.423 0.000 0.821 279 A HN 1.421 nan 8.150 nan 0.000 0.443 280 G N 0.159 108.993 108.800 0.056 0.000 2.556 280 G HA2 -0.321 3.644 3.960 0.008 0.000 0.220 280 G HA3 -0.321 3.644 3.960 0.008 0.000 0.220 280 G C 1.576 176.490 174.900 0.022 0.000 1.156 280 G CA 1.541 46.650 45.100 0.015 0.000 0.766 280 G HN 0.429 nan 8.290 nan 0.000 0.583 281 K N -0.157 120.232 120.400 -0.017 0.000 2.137 281 K HA 0.096 4.421 4.320 0.008 0.000 0.202 281 K C 2.636 179.266 176.600 0.050 0.000 1.052 281 K CA 0.932 57.219 56.287 -0.001 0.000 0.961 281 K CB -1.011 31.361 32.500 -0.213 0.000 0.741 281 K HN 0.242 nan 8.250 nan 0.000 0.452 282 T N -0.020 114.561 114.554 0.044 0.000 2.942 282 T HA 0.027 4.381 4.350 0.008 0.000 0.265 282 T C 0.302 174.841 174.700 -0.268 0.000 1.062 282 T CA 0.913 62.968 62.100 -0.075 0.000 1.139 282 T CB -0.048 68.803 68.868 -0.028 0.000 0.883 282 T HN 0.030 nan 8.240 nan 0.000 0.468 283 F N 0.547 120.569 119.950 0.120 0.000 2.817 283 F HA 0.347 4.879 4.527 0.009 0.000 0.319 283 F C 0.856 176.609 175.800 -0.078 0.000 1.136 283 F CA -0.755 57.257 58.000 0.019 0.000 1.177 283 F CB 0.027 38.835 39.000 -0.320 0.000 1.088 283 F HN -0.151 nan 8.300 nan 0.000 0.520 284 S N 0.396 116.189 115.700 0.154 0.000 3.614 284 S HA -0.169 4.305 4.470 0.008 0.000 0.360 284 S C 0.080 174.603 174.600 -0.128 0.000 1.023 284 S CA 0.632 58.856 58.200 0.039 0.000 1.114 284 S CB -1.568 61.698 63.200 0.110 0.000 0.907 284 S HN 0.181 nan 8.310 nan 0.000 0.470 285 V N 1.982 121.782 119.914 -0.190 0.000 2.361 285 V HA 0.187 4.311 4.120 0.008 0.000 0.252 285 V C 1.419 177.400 176.094 -0.189 0.000 0.986 285 V CA 0.296 62.372 62.300 -0.372 0.000 1.033 285 V CB 0.504 31.782 31.823 -0.908 0.000 1.282 285 V HN 0.775 nan 8.190 nan 0.000 0.514 286 T N -1.114 113.393 114.554 -0.079 0.000 2.929 286 T HA -0.074 4.281 4.350 0.008 0.000 0.271 286 T C 1.743 176.499 174.700 0.093 0.000 1.085 286 T CA 1.157 63.264 62.100 0.012 0.000 1.125 286 T CB -0.058 68.812 68.868 0.003 0.000 0.874 286 T HN 0.610 nan 8.240 nan 0.000 0.494 287 G N -0.796 108.089 108.800 0.142 0.000 3.088 287 G HA2 0.173 4.138 3.960 0.008 0.000 0.212 287 G HA3 0.173 4.138 3.960 0.008 0.000 0.212 287 G C 0.707 175.825 174.900 0.363 0.000 1.173 287 G CA -0.411 44.825 45.100 0.227 0.000 0.779 287 G HN 0.453 nan 8.290 nan 0.000 0.540 288 W N -0.226 121.083 121.300 0.015 0.000 2.630 288 W HA 0.342 5.007 4.660 0.008 0.000 0.271 288 W C 0.889 177.426 176.519 0.029 0.000 1.244 288 W CA -0.431 56.926 57.345 0.021 0.000 1.353 288 W CB 0.376 29.859 29.460 0.037 0.000 1.080 288 W HN -0.035 nan 8.180 nan 0.000 0.594 289 K N 0.225 120.783 120.400 0.263 0.000 3.162 289 K HA -0.170 4.154 4.320 0.008 0.000 0.268 289 K C -0.925 175.772 176.600 0.162 0.000 1.062 289 K CA 0.608 56.985 56.287 0.150 0.000 0.769 289 K CB -2.042 30.504 32.500 0.077 0.000 1.274 289 K HN 0.218 nan 8.250 nan 0.000 0.478 290 L N -0.230 121.128 121.223 0.223 0.000 2.341 290 L HA 0.730 5.075 4.340 0.008 0.000 0.278 290 L C 1.087 178.056 176.870 0.164 0.000 1.005 290 L CA -0.390 54.605 54.840 0.258 0.000 0.818 290 L CB 2.207 44.505 42.059 0.399 0.000 1.259 290 L HN 0.302 nan 8.230 nan 0.000 0.418 291 G N 1.287 110.142 108.800 0.091 0.000 3.021 291 G HA2 0.732 4.697 3.960 0.008 0.000 0.290 291 G HA3 0.732 4.697 3.960 0.008 0.000 0.290 291 G C -2.474 172.495 174.900 0.114 0.000 1.291 291 G CA -0.500 44.457 45.100 -0.239 0.000 0.834 291 G HN 0.660 nan 8.290 nan 0.000 0.564 292 W N -1.051 120.274 121.300 0.042 0.000 3.479 292 W HA 0.709 5.372 4.660 0.005 0.000 0.304 292 W C -0.884 175.590 176.519 -0.075 0.000 1.243 292 W CA -1.193 56.144 57.345 -0.012 0.000 1.202 292 W CB 0.819 30.249 29.460 -0.049 0.000 1.346 292 W HN 0.514 nan 8.180 nan 0.000 0.539 293 S N 2.910 118.679 115.700 0.115 0.000 2.475 293 S HA 0.744 5.219 4.470 0.008 0.000 0.298 293 S C -0.549 174.049 174.600 -0.003 0.000 1.119 293 S CA -0.735 57.465 58.200 -0.001 0.000 1.085 293 S CB 1.138 64.311 63.200 -0.046 0.000 1.028 293 S HN 0.440 nan 8.310 nan 0.000 0.489 294 I N 1.892 122.435 120.570 -0.045 0.000 2.530 294 I HA 0.818 4.993 4.170 0.008 0.000 0.297 294 I C 0.548 176.557 176.117 -0.179 0.000 1.011 294 I CA -0.307 60.938 61.300 -0.092 0.000 1.107 294 I CB 2.140 40.061 38.000 -0.132 0.000 1.285 294 I HN 0.858 nan 8.210 nan 0.000 0.436 295 G N 5.413 114.047 108.800 -0.277 0.000 2.316 295 G HA2 0.287 4.252 3.960 0.008 0.000 0.296 295 G HA3 0.287 4.252 3.960 0.008 0.000 0.296 295 G C -3.351 171.163 174.900 -0.644 0.000 1.399 295 G CA -0.674 44.051 45.100 -0.624 0.000 0.833 295 G HN 0.300 nan 8.290 nan 0.000 0.565 296 P HA 0.395 nan 4.420 nan 0.000 0.274 296 P C 0.964 178.077 177.300 -0.312 0.000 1.237 296 P CA 0.602 63.434 63.100 -0.447 0.000 0.793 296 P CB 1.610 33.004 31.700 -0.510 0.000 0.977 297 A N 2.480 125.257 122.820 -0.073 0.000 1.902 297 A HA -0.218 4.106 4.320 0.008 0.000 0.217 297 A C 1.997 179.467 177.584 -0.189 0.000 1.181 297 A CA 1.678 53.661 52.037 -0.090 0.000 0.623 297 A CB -1.866 17.141 19.000 0.012 0.000 0.818 297 A HN 0.797 nan 8.150 nan 0.000 0.443 298 H N -1.029 117.936 119.070 -0.174 0.000 2.524 298 H HA 0.123 4.682 4.556 0.006 0.000 0.282 298 H C 1.642 176.755 175.328 -0.358 0.000 1.016 298 H CA 1.179 57.078 56.048 -0.250 0.000 1.270 298 H CB -0.451 29.238 29.762 -0.121 0.000 1.394 298 H HN 0.457 nan 8.280 nan 0.000 0.568 299 L N 0.181 120.957 121.223 -0.746 0.000 2.269 299 L HA 0.008 4.353 4.340 0.008 0.000 0.200 299 L C 2.587 179.246 176.870 -0.351 0.000 1.069 299 L CA 0.144 54.701 54.840 -0.473 0.000 0.804 299 L CB -0.027 41.728 42.059 -0.508 0.000 0.987 299 L HN 0.106 nan 8.230 nan 0.000 0.468 300 I N 1.407 121.765 120.570 -0.355 0.000 2.335 300 I HA -0.303 3.872 4.170 0.008 0.000 0.251 300 I C 2.502 178.437 176.117 -0.304 0.000 1.129 300 I CA 1.640 62.771 61.300 -0.281 0.000 1.402 300 I CB -0.896 36.961 38.000 -0.238 0.000 1.069 300 I HN 0.448 nan 8.210 nan 0.000 0.424 301 K N 0.000 120.186 120.400 -0.357 0.000 2.148 301 K HA -0.180 4.145 4.320 0.008 0.000 0.204 301 K C 1.987 178.433 176.600 -0.256 0.000 1.050 301 K CA 1.303 57.390 56.287 -0.335 0.000 0.942 301 K CB -0.500 31.818 32.500 -0.304 0.000 0.724 301 K HN 0.277 nan 8.250 nan 0.000 0.446 302 H N 0.452 119.426 119.070 -0.160 0.000 2.421 302 H HA -0.024 4.537 4.556 0.007 0.000 0.298 302 H C 1.848 177.076 175.328 -0.168 0.000 1.087 302 H CA 1.104 57.065 56.048 -0.146 0.000 1.330 302 H CB -0.067 29.614 29.762 -0.136 0.000 1.388 302 H HN 0.136 nan 8.280 nan 0.000 0.526 303 L N 0.436 121.606 121.223 -0.090 0.000 2.209 303 L HA -0.038 4.306 4.340 0.008 0.000 0.207 303 L C 2.466 179.245 176.870 -0.152 0.000 1.094 303 L CA 0.901 55.673 54.840 -0.112 0.000 0.790 303 L CB -0.261 41.726 42.059 -0.119 0.000 0.932 303 L HN 0.129 nan 8.230 nan 0.000 0.447 304 Q N -1.045 118.577 119.800 -0.298 0.000 2.124 304 Q HA -0.180 4.165 4.340 0.008 0.000 0.202 304 Q C 2.015 177.909 176.000 -0.176 0.000 0.977 304 Q CA 1.992 57.475 55.803 -0.533 0.000 0.850 304 Q CB -0.304 27.720 28.738 -1.190 0.000 0.901 304 Q HN 0.490 nan 8.270 nan 0.000 0.429 305 T N 0.597 115.085 114.554 -0.111 0.000 2.708 305 T HA -0.119 4.236 4.350 0.008 0.000 0.266 305 T C 2.090 176.749 174.700 -0.068 0.000 1.037 305 T CA 1.389 63.462 62.100 -0.045 0.000 1.146 305 T CB -0.336 68.523 68.868 -0.015 0.000 0.865 305 T HN 0.052 nan 8.240 nan 0.000 0.435 306 V N 1.571 121.436 119.914 -0.081 0.000 2.282 306 V HA -0.283 3.842 4.120 0.008 0.000 0.249 306 V C 2.651 178.704 176.094 -0.069 0.000 1.057 306 V CA 2.045 64.287 62.300 -0.097 0.000 1.032 306 V CB -0.832 30.914 31.823 -0.129 0.000 0.645 306 V HN 0.455 nan 8.190 nan 0.000 0.447 307 Q N 0.232 120.032 119.800 0.001 0.000 2.002 307 Q HA -0.297 4.048 4.340 0.008 0.000 0.204 307 Q C 2.470 178.451 176.000 -0.032 0.000 0.988 307 Q CA 2.490 58.343 55.803 0.084 0.000 0.843 307 Q CB -0.313 28.571 28.738 0.242 0.000 0.908 307 Q HN 0.850 nan 8.270 nan 0.000 0.420 308 Q N -0.702 119.016 119.800 -0.136 0.000 2.297 308 Q HA -0.166 4.179 4.340 0.008 0.000 0.208 308 Q C 0.658 176.385 176.000 -0.455 0.000 0.981 308 Q CA 1.320 56.675 55.803 -0.748 0.000 0.876 308 Q CB -0.219 27.989 28.738 -0.884 0.000 0.921 308 Q HN 0.402 nan 8.270 nan 0.000 0.446 309 N N 0.439 118.999 118.700 -0.233 0.000 2.322 309 N HA 0.030 4.775 4.740 0.008 0.000 0.194 309 N C 0.643 176.047 175.510 -0.178 0.000 1.126 309 N CA 0.812 53.761 53.050 -0.169 0.000 0.845 309 N CB 0.882 39.297 38.487 -0.119 0.000 0.976 309 N HN 0.470 nan 8.380 nan 0.000 0.475 310 S N -0.885 114.662 115.700 -0.254 0.000 3.597 310 S HA 0.236 4.711 4.470 0.008 0.000 0.206 310 S C 1.100 175.423 174.600 -0.462 0.000 0.948 310 S CA -0.247 57.640 58.200 -0.522 0.000 0.863 310 S CB -0.189 62.478 63.200 -0.888 0.000 1.015 310 S HN 0.137 nan 8.310 nan 0.000 0.616 311 F N -0.376 119.667 119.950 0.155 0.000 2.752 311 F HA 0.472 5.004 4.527 0.007 0.000 0.310 311 F C 1.437 177.397 175.800 0.267 0.000 1.097 311 F CA -0.561 57.545 58.000 0.176 0.000 1.238 311 F CB -0.112 38.982 39.000 0.157 0.000 1.061 311 F HN 0.270 nan 8.300 nan 0.000 0.591 312 Y N 0.996 121.432 120.300 0.227 0.000 2.798 312 Y HA -0.467 4.087 4.550 0.008 0.000 0.472 312 Y C 0.741 176.776 175.900 0.225 0.000 1.128 312 Y CA 1.216 59.423 58.100 0.179 0.000 2.775 312 Y CB -1.268 37.241 38.460 0.083 0.000 1.152 312 Y HN -0.035 nan 8.280 nan 0.000 0.616 313 T N 2.267 117.052 114.554 0.386 0.000 2.897 313 T HA 0.377 4.731 4.350 0.008 0.000 0.294 313 T C -0.220 174.624 174.700 0.240 0.000 1.004 313 T CA -0.225 62.023 62.100 0.247 0.000 1.106 313 T CB 1.180 70.154 68.868 0.176 0.000 0.949 313 T HN 0.495 nan 8.240 nan 0.000 0.520 314 C N 1.954 121.378 119.300 0.206 0.000 2.347 314 C HA 0.748 5.213 4.460 0.008 0.000 0.366 314 C C 1.331 176.370 174.990 0.081 0.000 1.241 314 C CA -0.889 58.220 59.018 0.151 0.000 2.360 314 C CB 0.310 28.154 27.740 0.175 0.000 2.290 314 C HN 1.064 nan 8.230 nan 0.000 0.587 315 A N 1.665 124.500 122.820 0.025 0.000 2.546 315 A HA 0.301 4.626 4.320 0.008 0.000 0.243 315 A C 1.167 178.707 177.584 -0.074 0.000 1.063 315 A CA 0.429 52.434 52.037 -0.052 0.000 0.757 315 A CB 0.019 18.956 19.000 -0.105 0.000 0.991 315 A HN 0.981 nan 8.150 nan 0.000 0.503 316 T N 3.979 118.456 114.554 -0.130 0.000 2.732 316 T HA -0.028 4.326 4.350 0.008 0.000 0.261 316 T C -0.697 173.853 174.700 -0.249 0.000 1.040 316 T CA 1.831 63.802 62.100 -0.215 0.000 1.145 316 T CB -0.927 67.814 68.868 -0.212 0.000 0.866 316 T HN 0.617 nan 8.240 nan 0.000 0.427 317 P HA -0.008 nan 4.420 nan 0.000 0.216 317 P C 1.429 178.574 177.300 -0.258 0.000 1.150 317 P CA 0.675 63.638 63.100 -0.230 0.000 0.837 317 P CB -0.146 31.404 31.700 -0.250 0.000 0.786 318 L N -0.198 120.839 121.223 -0.311 0.000 1.994 318 L HA -0.170 4.174 4.340 0.008 0.000 0.208 318 L C 2.648 179.501 176.870 -0.029 0.000 1.071 318 L CA 1.921 56.537 54.840 -0.373 0.000 0.745 318 L CB -1.873 39.971 42.059 -0.359 0.000 0.892 318 L HN 0.013 nan 8.230 nan 0.000 0.431 319 Q N -1.223 118.595 119.800 0.030 0.000 2.124 319 Q HA -0.158 4.187 4.340 0.008 0.000 0.202 319 Q C 2.284 178.410 176.000 0.211 0.000 0.977 319 Q CA 1.406 57.316 55.803 0.178 0.000 0.850 319 Q CB -0.399 28.467 28.738 0.212 0.000 0.901 319 Q HN 0.548 nan 8.270 nan 0.000 0.429 320 A N 1.681 124.508 122.820 0.012 0.000 1.873 320 A HA -0.221 4.104 4.320 0.008 0.000 0.218 320 A C 2.387 180.081 177.584 0.183 0.000 1.193 320 A CA 1.943 54.057 52.037 0.130 0.000 0.629 320 A CB -1.025 17.968 19.000 -0.012 0.000 0.826 320 A HN 0.418 nan 8.150 nan 0.000 0.447 321 A N -1.033 121.856 122.820 0.115 0.000 1.933 321 A HA -0.020 4.305 4.320 0.008 0.000 0.218 321 A C 2.113 179.815 177.584 0.197 0.000 1.175 321 A CA 1.743 53.875 52.037 0.158 0.000 0.628 321 A CB -0.557 18.535 19.000 0.152 0.000 0.814 321 A HN 0.648 nan 8.150 nan 0.000 0.444 322 L N -0.384 121.003 121.223 0.272 0.000 2.141 322 L HA -0.019 4.326 4.340 0.008 0.000 0.209 322 L C 2.640 179.601 176.870 0.152 0.000 1.094 322 L CA 1.905 56.847 54.840 0.170 0.000 0.763 322 L CB -0.757 41.511 42.059 0.348 0.000 0.908 322 L HN 0.347 nan 8.230 nan 0.000 0.437 323 A N -1.115 121.858 122.820 0.255 0.000 1.898 323 A HA -0.140 4.184 4.320 0.008 0.000 0.216 323 A C 2.170 179.878 177.584 0.206 0.000 1.181 323 A CA 1.429 53.607 52.037 0.235 0.000 0.620 323 A CB -0.469 18.691 19.000 0.266 0.000 0.819 323 A HN 0.435 nan 8.150 nan 0.000 0.442 324 E N 0.117 120.465 120.200 0.246 0.000 2.051 324 E HA -0.114 4.241 4.350 0.008 0.000 0.192 324 E C 2.404 179.102 176.600 0.164 0.000 0.991 324 E CA 1.270 57.827 56.400 0.262 0.000 0.799 324 E CB -0.762 29.053 29.700 0.193 0.000 0.748 324 E HN 0.520 nan 8.360 nan 0.000 0.449 325 A N 0.895 123.716 122.820 0.001 0.000 1.859 325 A HA -0.216 4.109 4.320 0.008 0.000 0.217 325 A C 2.138 179.689 177.584 -0.055 0.000 1.198 325 A CA 1.652 53.574 52.037 -0.191 0.000 0.629 325 A CB -1.098 17.395 19.000 -0.845 0.000 0.830 325 A HN 0.182 nan 8.150 nan 0.000 0.446 326 F N -1.477 118.495 119.950 0.037 0.000 2.032 326 F HA -0.299 4.233 4.527 0.009 0.000 0.297 326 F C 2.309 178.147 175.800 0.063 0.000 1.125 326 F CA 1.885 59.992 58.000 0.179 0.000 1.202 326 F CB -1.296 37.680 39.000 -0.040 0.000 0.958 326 F HN 0.430 nan 8.300 nan 0.000 0.491 327 W N 0.077 121.551 121.300 0.289 0.000 2.325 327 W HA -0.226 4.439 4.660 0.008 0.000 0.299 327 W C 2.504 179.049 176.519 0.042 0.000 1.215 327 W CA 0.850 58.279 57.345 0.138 0.000 1.244 327 W CB -0.762 28.749 29.460 0.085 0.000 1.140 327 W HN 0.031 nan 8.180 nan 0.000 0.523 328 I N 0.022 120.713 120.570 0.201 0.000 2.179 328 I HA -0.322 3.853 4.170 0.008 0.000 0.242 328 I C 2.044 178.113 176.117 -0.081 0.000 1.088 328 I CA 1.568 62.850 61.300 -0.030 0.000 1.357 328 I CB -0.493 37.331 38.000 -0.293 0.000 1.051 328 I HN -0.066 nan 8.210 nan 0.000 0.409 329 D N 0.381 120.739 120.400 -0.070 0.000 2.194 329 D HA -0.067 4.578 4.640 0.008 0.000 0.204 329 D C 2.251 178.401 176.300 -0.250 0.000 0.964 329 D CA 1.154 54.981 54.000 -0.289 0.000 0.846 329 D CB 0.005 40.443 40.800 -0.602 0.000 0.962 329 D HN 0.310 nan 8.370 nan 0.000 0.490 330 I N 1.277 121.856 120.570 0.014 0.000 2.361 330 I HA -0.224 3.951 4.170 0.008 0.000 0.251 330 I C 2.040 178.231 176.117 0.123 0.000 1.133 330 I CA 1.194 62.583 61.300 0.148 0.000 1.413 330 I CB -0.012 38.140 38.000 0.254 0.000 1.073 330 I HN -0.141 nan 8.210 nan 0.000 0.424 331 K N 1.077 121.541 120.400 0.107 0.000 2.525 331 K HA -0.002 4.323 4.320 0.008 0.000 0.192 331 K C 0.064 176.674 176.600 0.017 0.000 1.029 331 K CA 0.397 56.728 56.287 0.073 0.000 1.029 331 K CB 0.022 32.560 32.500 0.063 0.000 0.814 331 K HN 0.365 nan 8.250 nan 0.000 0.503 332 R N -0.243 120.245 120.500 -0.020 0.000 2.674 332 R HA 0.303 4.648 4.340 0.008 0.000 0.270 332 R C 0.612 176.886 176.300 -0.044 0.000 1.492 332 R CA -0.095 55.983 56.100 -0.036 0.000 1.624 332 R CB -0.162 30.100 30.300 -0.063 0.000 1.307 332 R HN -0.073 nan 8.270 nan 0.000 0.683 333 M N 0.632 120.236 119.600 0.006 0.000 2.394 333 M HA -0.025 4.459 4.480 0.008 0.000 0.266 333 M C 0.523 176.857 176.300 0.056 0.000 1.098 333 M CA 1.226 56.551 55.300 0.041 0.000 1.149 333 M CB 0.111 32.782 32.600 0.118 0.000 1.369 333 M HN 0.440 nan 8.290 nan 0.000 0.450 334 D N -0.110 120.318 120.400 0.047 0.000 2.355 334 D HA -0.009 4.636 4.640 0.008 0.000 0.218 334 D C -0.343 175.979 176.300 0.036 0.000 1.004 334 D CA 0.455 54.485 54.000 0.049 0.000 0.880 334 D CB -0.211 40.614 40.800 0.043 0.000 0.911 334 D HN 0.245 nan 8.370 nan 0.000 0.528 335 D N 1.543 121.955 120.400 0.021 0.000 2.163 335 D HA 0.153 4.797 4.640 0.008 0.000 0.248 335 D C -1.506 174.804 176.300 0.017 0.000 1.035 335 D CA -2.173 51.836 54.000 0.014 0.000 0.872 335 D CB 1.721 42.520 40.800 -0.001 0.000 1.183 335 D HN -0.111 nan 8.370 nan 0.000 0.445 336 P HA -0.076 nan 4.420 nan 0.000 0.236 336 P C 0.375 177.696 177.300 0.034 0.000 1.172 336 P CA 0.796 63.916 63.100 0.033 0.000 0.759 336 P CB 0.576 32.297 31.700 0.036 0.000 0.843 337 E N -0.763 119.451 120.200 0.023 0.000 2.190 337 E HA -0.002 4.353 4.350 0.008 0.000 0.191 337 E C 0.758 177.381 176.600 0.038 0.000 0.978 337 E CA -0.009 56.413 56.400 0.036 0.000 0.839 337 E CB -1.205 28.504 29.700 0.015 0.000 0.787 337 E HN 0.144 nan 8.360 nan 0.000 0.473 338 C N 1.971 121.252 119.300 -0.031 0.000 2.155 338 C HA -0.162 4.303 4.460 0.008 0.000 0.396 338 C C 1.645 176.601 174.990 -0.057 0.000 1.545 338 C CA -0.127 58.812 59.018 -0.131 0.000 1.442 338 C CB -1.022 26.605 27.740 -0.188 0.000 2.553 338 C HN 0.426 nan 8.230 nan 0.000 0.598 339 Y N 5.332 125.501 120.300 -0.220 0.000 2.298 339 Y HA -0.106 4.449 4.550 0.008 0.000 0.287 339 Y C 1.641 177.500 175.900 -0.069 0.000 1.164 339 Y CA 2.032 60.068 58.100 -0.107 0.000 1.229 339 Y CB -0.469 37.966 38.460 -0.042 0.000 0.977 339 Y HN 0.824 nan 8.280 nan 0.000 0.538 340 F N 0.010 119.745 119.950 -0.358 0.000 2.095 340 F HA -0.264 4.269 4.527 0.009 0.000 0.298 340 F C 2.145 177.798 175.800 -0.246 0.000 1.104 340 F CA 1.407 59.042 58.000 -0.609 0.000 1.232 340 F CB -1.321 37.074 39.000 -1.008 0.000 0.987 340 F HN 0.149 nan 8.300 nan 0.000 0.475 341 N N -0.398 118.326 118.700 0.039 0.000 2.368 341 N HA -0.081 4.664 4.740 0.008 0.000 0.176 341 N C 2.106 177.636 175.510 0.033 0.000 1.021 341 N CA 1.294 54.382 53.050 0.064 0.000 0.888 341 N CB -0.568 37.956 38.487 0.062 0.000 0.995 341 N HN 0.329 nan 8.380 nan 0.000 0.437 342 S N 1.047 116.747 115.700 -0.001 0.000 2.377 342 S HA -0.016 4.459 4.470 0.008 0.000 0.223 342 S C 1.985 176.564 174.600 -0.035 0.000 1.030 342 S CA 0.337 58.547 58.200 0.016 0.000 0.970 342 S CB -0.419 62.825 63.200 0.073 0.000 0.830 342 S HN 0.150 nan 8.310 nan 0.000 0.473 343 L N 3.220 124.318 121.223 -0.208 0.000 2.027 343 L HA 0.152 4.497 4.340 0.008 0.000 0.206 343 L C -0.920 175.930 176.870 -0.033 0.000 1.074 343 L CA 1.589 56.279 54.840 -0.250 0.000 0.745 343 L CB -1.152 40.495 42.059 -0.688 0.000 0.898 343 L HN 0.200 nan 8.230 nan 0.000 0.433 344 P HA -0.244 nan 4.420 nan 0.000 0.216 344 P C 1.390 178.829 177.300 0.231 0.000 1.153 344 P CA 1.826 65.007 63.100 0.134 0.000 0.848 344 P CB -0.124 31.600 31.700 0.039 0.000 0.787 345 K N 0.995 121.480 120.400 0.142 0.000 2.063 345 K HA -0.199 4.125 4.320 0.008 0.000 0.208 345 K C 2.245 178.916 176.600 0.118 0.000 1.048 345 K CA 1.714 58.081 56.287 0.134 0.000 0.928 345 K CB -0.587 31.970 32.500 0.094 0.000 0.713 345 K HN 0.032 nan 8.250 nan 0.000 0.442 346 E N 0.359 120.619 120.200 0.101 0.000 2.208 346 E HA -0.125 4.230 4.350 0.008 0.000 0.193 346 E C 1.911 178.585 176.600 0.124 0.000 0.988 346 E CA 0.654 57.110 56.400 0.093 0.000 0.828 346 E CB 0.031 29.779 29.700 0.079 0.000 0.763 346 E HN 0.445 nan 8.360 nan 0.000 0.478 347 L N 0.560 121.896 121.223 0.188 0.000 2.179 347 L HA -0.054 4.291 4.340 0.008 0.000 0.208 347 L C 2.522 179.520 176.870 0.213 0.000 1.096 347 L CA 0.833 55.846 54.840 0.288 0.000 0.779 347 L CB -0.212 42.086 42.059 0.398 0.000 0.922 347 L HN 0.165 nan 8.230 nan 0.000 0.443 348 E N -0.043 120.244 120.200 0.145 0.000 2.097 348 E HA -0.234 4.120 4.350 0.008 0.000 0.196 348 E C 2.180 178.677 176.600 -0.172 0.000 1.000 348 E CA 1.697 57.991 56.400 -0.177 0.000 0.804 348 E CB 0.095 29.782 29.700 -0.021 0.000 0.740 348 E HN 0.241 nan 8.360 nan 0.000 0.454 349 V N 1.100 120.981 119.914 -0.056 0.000 2.233 349 V HA -0.316 3.809 4.120 0.008 0.000 0.247 349 V C 2.195 178.223 176.094 -0.109 0.000 1.050 349 V CA 2.226 64.487 62.300 -0.064 0.000 1.010 349 V CB -0.510 31.307 31.823 -0.010 0.000 0.637 349 V HN 0.256 nan 8.190 nan 0.000 0.444 350 K N -0.279 120.090 120.400 -0.053 0.000 2.127 350 K HA -0.284 4.041 4.320 0.008 0.000 0.208 350 K C 2.364 178.726 176.600 -0.397 0.000 1.047 350 K CA 1.988 58.236 56.287 -0.064 0.000 0.927 350 K CB -0.346 32.249 32.500 0.158 0.000 0.716 350 K HN 0.366 nan 8.250 nan 0.000 0.450 351 R N 1.291 121.395 120.500 -0.660 0.000 2.080 351 R HA -0.188 4.157 4.340 0.008 0.000 0.236 351 R C 1.375 177.302 176.300 -0.623 0.000 1.137 351 R CA 2.271 57.663 56.100 -1.180 0.000 0.943 351 R CB -0.184 29.538 30.300 -0.964 0.000 0.846 351 R HN 0.134 nan 8.270 nan 0.000 0.431 352 D N 0.138 120.307 120.400 -0.386 0.000 2.104 352 D HA -0.166 4.478 4.640 0.008 0.000 0.194 352 D C 2.000 178.174 176.300 -0.210 0.000 0.994 352 D CA 0.870 54.719 54.000 -0.251 0.000 0.830 352 D CB -0.375 40.322 40.800 -0.172 0.000 0.959 352 D HN 0.164 nan 8.370 nan 0.000 0.452 353 R N -0.093 120.299 120.500 -0.180 0.000 2.133 353 R HA -0.147 4.198 4.340 0.008 0.000 0.247 353 R C 2.064 178.268 176.300 -0.160 0.000 1.151 353 R CA 1.014 57.037 56.100 -0.129 0.000 0.971 353 R CB -0.236 30.020 30.300 -0.075 0.000 0.866 353 R HN 0.274 nan 8.270 nan 0.000 0.447 354 M N -0.345 119.119 119.600 -0.228 0.000 2.156 354 M HA -0.106 4.379 4.480 0.008 0.000 0.264 354 M C 2.401 178.532 176.300 -0.281 0.000 1.067 354 M CA 1.010 56.164 55.300 -0.243 0.000 1.131 354 M CB -0.716 31.716 32.600 -0.279 0.000 1.368 354 M HN -0.070 nan 8.290 nan 0.000 0.416 355 V N 0.623 120.382 119.914 -0.259 0.000 2.231 355 V HA -0.322 3.803 4.120 0.008 0.000 0.248 355 V C 2.499 178.465 176.094 -0.214 0.000 1.054 355 V CA 1.834 64.007 62.300 -0.211 0.000 1.015 355 V CB -0.825 30.898 31.823 -0.166 0.000 0.638 355 V HN 0.444 nan 8.190 nan 0.000 0.444 356 R N -0.209 120.177 120.500 -0.188 0.000 2.143 356 R HA -0.213 4.132 4.340 0.008 0.000 0.239 356 R C 2.299 178.444 176.300 -0.258 0.000 1.126 356 R CA 2.008 58.001 56.100 -0.178 0.000 0.927 356 R CB -0.831 29.392 30.300 -0.129 0.000 0.860 356 R HN 0.418 nan 8.270 nan 0.000 0.433 357 L N 0.783 121.820 121.223 -0.309 0.000 2.189 357 L HA -0.215 4.130 4.340 0.008 0.000 0.214 357 L C 2.321 178.633 176.870 -0.930 0.000 1.097 357 L CA 1.304 55.834 54.840 -0.516 0.000 0.764 357 L CB -0.483 41.309 42.059 -0.445 0.000 0.900 357 L HN 0.262 nan 8.230 nan 0.000 0.436 358 L N -1.459 119.334 121.223 -0.717 0.000 2.221 358 L HA 0.003 4.348 4.340 0.008 0.000 0.202 358 L C 2.299 178.923 176.870 -0.411 0.000 1.074 358 L CA 0.260 54.682 54.840 -0.696 0.000 0.795 358 L CB -0.579 41.159 42.059 -0.536 0.000 0.960 358 L HN 0.162 nan 8.230 nan 0.000 0.458 359 N N 0.517 119.050 118.700 -0.278 0.000 2.061 359 N HA -0.226 4.518 4.740 0.008 0.000 0.193 359 N C 2.101 177.496 175.510 -0.191 0.000 1.030 359 N CA 1.977 54.917 53.050 -0.182 0.000 0.856 359 N CB -0.477 37.933 38.487 -0.128 0.000 1.023 359 N HN 0.383 nan 8.380 nan 0.000 0.424 360 S N 0.458 116.027 115.700 -0.219 0.000 2.441 360 S HA -0.134 4.341 4.470 0.008 0.000 0.242 360 S C 1.727 176.236 174.600 -0.151 0.000 1.018 360 S CA 1.598 59.703 58.200 -0.158 0.000 0.988 360 S CB -0.406 62.715 63.200 -0.131 0.000 0.778 360 S HN 0.261 nan 8.310 nan 0.000 0.498 361 V N -3.455 116.306 119.914 -0.255 0.000 3.380 361 V HA 0.727 4.852 4.120 0.008 0.000 0.307 361 V C 1.184 177.125 176.094 -0.254 0.000 1.434 361 V CA 0.294 62.439 62.300 -0.258 0.000 1.075 361 V CB -0.552 31.018 31.823 -0.420 0.000 0.954 361 V HN 0.895 nan 8.190 nan 0.000 0.444 362 G N 1.053 109.738 108.800 -0.192 0.000 2.132 362 G HA2 -0.208 3.756 3.960 0.008 0.000 0.234 362 G HA3 -0.208 3.756 3.960 0.008 0.000 0.234 362 G C -0.121 174.714 174.900 -0.108 0.000 0.989 362 G CA 0.280 45.309 45.100 -0.119 0.000 0.676 362 G HN 0.586 nan 8.290 nan 0.000 0.522 363 L N 0.661 121.786 121.223 -0.164 0.000 2.313 363 L HA 0.309 4.653 4.340 0.008 0.000 0.282 363 L C 1.035 177.871 176.870 -0.057 0.000 1.092 363 L CA -0.388 54.389 54.840 -0.106 0.000 0.831 363 L CB 1.128 43.090 42.059 -0.161 0.000 1.159 363 L HN 0.154 nan 8.230 nan 0.000 0.442 364 K N 7.012 127.431 120.400 0.031 0.000 2.278 364 K HA 0.196 4.521 4.320 0.008 0.000 0.289 364 K C -2.203 174.501 176.600 0.174 0.000 1.080 364 K CA -1.435 54.922 56.287 0.117 0.000 0.934 364 K CB 0.561 33.170 32.500 0.182 0.000 1.093 364 K HN 0.233 nan 8.250 nan 0.000 0.459 365 P HA 0.068 nan 4.420 nan 0.000 0.275 365 P C -0.529 176.830 177.300 0.098 0.000 1.227 365 P CA -0.021 63.109 63.100 0.050 0.000 0.781 365 P CB 0.865 32.544 31.700 -0.035 0.000 0.906 366 I N 3.231 123.770 120.570 -0.051 0.000 2.304 366 I HA 0.171 4.346 4.170 0.008 0.000 0.291 366 I C 0.841 176.912 176.117 -0.077 0.000 1.018 366 I CA -1.047 60.126 61.300 -0.211 0.000 1.260 366 I CB 1.677 39.355 38.000 -0.538 0.000 1.390 366 I HN 0.113 nan 8.210 nan 0.000 0.475 367 V N 9.202 129.109 119.914 -0.012 0.000 2.432 367 V HA 0.447 4.572 4.120 0.008 0.000 0.271 367 V C -2.246 173.868 176.094 0.032 0.000 1.046 367 V CA -1.625 60.675 62.300 0.001 0.000 0.945 367 V CB 1.152 32.972 31.823 -0.005 0.000 0.992 367 V HN 0.530 nan 8.190 nan 0.000 0.471 368 P HA 0.332 nan 4.420 nan 0.000 0.286 368 P C -0.248 177.166 177.300 0.191 0.000 1.269 368 P CA -0.213 62.955 63.100 0.114 0.000 0.787 368 P CB 1.322 33.143 31.700 0.201 0.000 0.920 369 D N 1.605 122.064 120.400 0.099 0.000 2.263 369 D HA 0.026 4.671 4.640 0.008 0.000 0.208 369 D C 1.194 177.650 176.300 0.261 0.000 0.971 369 D CA 1.400 55.429 54.000 0.049 0.000 0.867 369 D CB 0.085 40.597 40.800 -0.480 0.000 0.929 369 D HN 0.622 nan 8.370 nan 0.000 0.492 370 G N -1.839 107.116 108.800 0.259 0.000 2.547 370 G HA2 0.481 4.446 3.960 0.008 0.000 0.291 370 G HA3 0.481 4.446 3.960 0.008 0.000 0.291 370 G C -0.197 174.725 174.900 0.037 0.000 1.471 370 G CA 0.032 45.117 45.100 -0.026 0.000 0.798 370 G HN 0.340 nan 8.290 nan 0.000 0.504 371 G N -1.123 107.564 108.800 -0.189 0.000 2.828 371 G HA2 0.141 4.106 3.960 0.008 0.000 0.463 371 G HA3 0.141 4.106 3.960 0.008 0.000 0.463 371 G C 0.203 174.864 174.900 -0.399 0.000 1.394 371 G CA 0.493 45.291 45.100 -0.503 0.000 0.862 371 G HN 2.215 nan 8.290 nan 0.000 0.540 372 Y N -2.331 117.510 120.300 -0.764 0.000 2.720 372 Y HA 0.736 5.292 4.550 0.009 0.000 0.277 372 Y C 0.316 175.339 175.900 -1.462 0.000 1.144 372 Y CA -1.350 56.004 58.100 -1.244 0.000 1.221 372 Y CB 0.019 37.802 38.460 -1.127 0.000 1.163 372 Y HN 0.286 nan 8.280 nan 0.000 0.537 373 F N 2.122 121.929 119.950 -0.239 0.000 2.483 373 F HA 0.650 5.181 4.527 0.007 0.000 0.329 373 F C -0.350 175.631 175.800 0.302 0.000 1.064 373 F CA -2.107 55.901 58.000 0.014 0.000 0.986 373 F CB 1.982 40.952 39.000 -0.051 0.000 1.218 373 F HN -0.007 nan 8.300 nan 0.000 0.484 374 I N 2.654 123.569 120.570 0.574 0.000 2.571 374 I HA 0.476 4.651 4.170 0.008 0.000 0.289 374 I C -1.478 174.828 176.117 0.315 0.000 1.115 374 I CA -0.421 61.108 61.300 0.381 0.000 1.045 374 I CB 1.194 39.392 38.000 0.330 0.000 1.238 374 I HN 0.430 nan 8.210 nan 0.000 0.424 375 I N 6.955 127.608 120.570 0.139 0.000 2.440 375 I HA 0.635 4.810 4.170 0.008 0.000 0.294 375 I C 0.205 176.389 176.117 0.111 0.000 0.995 375 I CA -0.306 61.051 61.300 0.096 0.000 1.306 375 I CB 1.679 39.636 38.000 -0.072 0.000 1.407 375 I HN 0.678 nan 8.210 nan 0.000 0.501 376 A N 4.679 127.616 122.820 0.194 0.000 2.393 376 A HA 0.382 4.707 4.320 0.008 0.000 0.306 376 A C -0.983 176.690 177.584 0.148 0.000 1.050 376 A CA -0.648 51.486 52.037 0.162 0.000 0.724 376 A CB 1.298 20.413 19.000 0.192 0.000 1.248 376 A HN 0.670 nan 8.150 nan 0.000 0.424 377 D N 1.764 122.268 120.400 0.174 0.000 2.351 377 D HA 0.206 4.851 4.640 0.008 0.000 0.251 377 D C 0.197 176.527 176.300 0.050 0.000 1.137 377 D CA 0.327 54.433 54.000 0.178 0.000 0.879 377 D CB 1.765 42.767 40.800 0.337 0.000 1.181 377 D HN 0.159 nan 8.370 nan 0.000 0.448 378 V N 3.075 122.961 119.914 -0.047 0.000 3.528 378 V HA -0.077 4.047 4.120 0.008 0.000 0.294 378 V C 1.864 177.862 176.094 -0.159 0.000 1.404 378 V CA 1.023 63.176 62.300 -0.244 0.000 1.065 378 V CB 0.306 31.779 31.823 -0.583 0.000 0.904 378 V HN 0.642 nan 8.190 nan 0.000 0.435 379 S N -1.156 114.496 115.700 -0.080 0.000 2.470 379 S HA -0.037 4.438 4.470 0.008 0.000 0.222 379 S C 1.738 176.302 174.600 -0.060 0.000 1.024 379 S CA 0.916 59.051 58.200 -0.109 0.000 0.931 379 S CB 0.021 63.138 63.200 -0.138 0.000 0.791 379 S HN 0.493 nan 8.310 nan 0.000 0.513 380 S N 0.505 116.186 115.700 -0.032 0.000 2.679 380 S HA 0.378 4.853 4.470 0.008 0.000 0.233 380 S C 0.235 174.842 174.600 0.012 0.000 0.951 380 S CA -0.642 57.548 58.200 -0.017 0.000 0.973 380 S CB -0.670 62.514 63.200 -0.027 0.000 0.778 380 S HN 0.279 nan 8.310 nan 0.000 0.477 381 L N 0.212 121.459 121.223 0.040 0.000 2.657 381 L HA 0.631 4.975 4.340 0.008 0.000 0.240 381 L C 1.875 178.814 176.870 0.114 0.000 1.151 381 L CA 0.533 55.436 54.840 0.106 0.000 0.831 381 L CB -0.232 41.956 42.059 0.215 0.000 1.539 381 L HN 0.235 nan 8.230 nan 0.000 0.511 382 G N -1.137 107.749 108.800 0.144 0.000 2.396 382 G HA2 0.337 4.302 3.960 0.008 0.000 0.214 382 G HA3 0.337 4.302 3.960 0.008 0.000 0.214 382 G C 0.235 175.173 174.900 0.064 0.000 1.166 382 G CA 0.932 46.094 45.100 0.103 0.000 0.793 382 G HN 0.753 nan 8.290 nan 0.000 0.533 383 A N -0.156 122.679 122.820 0.025 0.000 2.681 383 A HA 0.595 4.920 4.320 0.008 0.000 0.278 383 A C 0.711 178.234 177.584 -0.101 0.000 1.272 383 A CA 0.627 52.626 52.037 -0.063 0.000 0.750 383 A CB 0.265 19.164 19.000 -0.169 0.000 1.351 383 A HN 0.068 nan 8.150 nan 0.000 0.514 384 D N -1.429 118.862 120.400 -0.182 0.000 2.320 384 D HA 0.107 4.752 4.640 0.008 0.000 0.228 384 D C 0.350 176.656 176.300 0.009 0.000 0.978 384 D CA 0.771 54.760 54.000 -0.018 0.000 0.905 384 D CB -0.504 40.335 40.800 0.065 0.000 1.051 384 D HN 0.477 nan 8.370 nan 0.000 0.471 385 L N 0.801 122.018 121.223 -0.010 0.000 3.678 385 L HA -0.193 4.152 4.340 0.008 0.000 0.425 385 L C 0.976 177.868 176.870 0.036 0.000 1.240 385 L CA 0.896 55.731 54.840 -0.008 0.000 0.876 385 L CB -2.500 39.530 42.059 -0.049 0.000 1.766 385 L HN 0.322 nan 8.230 nan 0.000 0.917 386 S N -3.156 112.573 115.700 0.048 0.000 2.564 386 S HA 0.078 4.553 4.470 0.008 0.000 0.231 386 S C 1.375 176.003 174.600 0.046 0.000 1.067 386 S CA 0.081 58.309 58.200 0.046 0.000 0.908 386 S CB 0.134 63.362 63.200 0.046 0.000 0.809 386 S HN 0.518 nan 8.310 nan 0.000 0.491 387 D N 2.978 123.415 120.400 0.062 0.000 2.569 387 D HA -0.315 4.330 4.640 0.008 0.000 0.191 387 D C 1.637 177.961 176.300 0.040 0.000 1.042 387 D CA 2.029 56.067 54.000 0.064 0.000 0.873 387 D CB -0.741 40.121 40.800 0.103 0.000 0.946 387 D HN 0.403 nan 8.370 nan 0.000 0.467 388 M N -1.055 118.566 119.600 0.035 0.000 2.095 388 M HA -0.031 4.454 4.480 0.008 0.000 0.257 388 M C 0.588 176.897 176.300 0.015 0.000 1.089 388 M CA 1.338 56.650 55.300 0.020 0.000 1.138 388 M CB -0.184 32.425 32.600 0.016 0.000 1.303 388 M HN -0.038 nan 8.290 nan 0.000 0.422 389 N N -0.292 118.419 118.700 0.019 0.000 2.708 389 N HA -0.133 4.612 4.740 0.008 0.000 0.251 389 N C -0.948 174.567 175.510 0.008 0.000 1.123 389 N CA 0.623 53.684 53.050 0.018 0.000 0.739 389 N CB -0.779 37.719 38.487 0.018 0.000 1.113 389 N HN 0.355 nan 8.380 nan 0.000 0.561 390 S N -0.235 115.465 115.700 0.001 0.000 2.632 390 S HA 0.355 4.829 4.470 0.008 0.000 0.267 390 S C 0.536 175.135 174.600 -0.001 0.000 1.276 390 S CA -0.190 58.004 58.200 -0.010 0.000 0.998 390 S CB 1.282 64.468 63.200 -0.023 0.000 0.953 390 S HN 0.351 nan 8.310 nan 0.000 0.547 391 D N -1.865 118.530 120.400 -0.008 0.000 2.593 391 D HA 0.124 4.769 4.640 0.008 0.000 0.241 391 D C 0.169 176.465 176.300 -0.007 0.000 1.257 391 D CA -0.595 53.409 54.000 0.007 0.000 0.828 391 D CB -0.286 40.518 40.800 0.008 0.000 1.049 391 D HN 0.744 nan 8.370 nan 0.000 0.490 392 E N 0.389 120.566 120.200 -0.039 0.000 2.461 392 E HA 0.122 4.476 4.350 0.008 0.000 0.263 392 E C -2.062 174.549 176.600 0.017 0.000 1.143 392 E CA -1.414 54.942 56.400 -0.073 0.000 0.994 392 E CB -0.162 29.431 29.700 -0.178 0.000 0.973 392 E HN -0.041 nan 8.360 nan 0.000 0.457 393 P HA -0.107 nan 4.420 nan 0.000 0.269 393 P C -0.406 177.025 177.300 0.219 0.000 1.217 393 P CA 0.009 63.218 63.100 0.181 0.000 0.783 393 P CB 0.223 32.080 31.700 0.262 0.000 0.898 394 Y N 2.556 122.928 120.300 0.120 0.000 2.097 394 Y HA -0.332 4.223 4.550 0.008 0.000 0.282 394 Y C 1.957 177.954 175.900 0.161 0.000 1.152 394 Y CA 2.526 60.697 58.100 0.117 0.000 1.136 394 Y CB -0.517 37.987 38.460 0.074 0.000 0.975 394 Y HN 0.413 nan 8.280 nan 0.000 0.498 395 D N -1.042 119.519 120.400 0.268 0.000 2.123 395 D HA -0.304 4.341 4.640 0.008 0.000 0.196 395 D C 1.892 178.247 176.300 0.091 0.000 0.992 395 D CA 1.890 55.981 54.000 0.152 0.000 0.833 395 D CB -1.462 39.392 40.800 0.089 0.000 0.954 395 D HN 0.499 nan 8.370 nan 0.000 0.455 396 Y N 1.178 121.505 120.300 0.046 0.000 2.151 396 Y HA -0.166 4.389 4.550 0.008 0.000 0.284 396 Y C 2.554 178.464 175.900 0.016 0.000 1.166 396 Y CA 1.716 59.836 58.100 0.034 0.000 1.163 396 Y CB -0.171 38.307 38.460 0.030 0.000 0.974 396 Y HN -0.043 nan 8.280 nan 0.000 0.511 397 K N -0.944 119.533 120.400 0.128 0.000 2.002 397 K HA -0.204 4.121 4.320 0.008 0.000 0.209 397 K C 1.965 178.571 176.600 0.011 0.000 1.048 397 K CA 1.708 57.999 56.287 0.006 0.000 0.930 397 K CB -0.616 31.806 32.500 -0.131 0.000 0.714 397 K HN 0.171 nan 8.250 nan 0.000 0.438 398 F N 1.438 121.248 119.950 -0.232 0.000 2.120 398 F HA -0.298 4.234 4.527 0.008 0.000 0.300 398 F C 2.023 177.921 175.800 0.162 0.000 1.095 398 F CA 1.303 59.280 58.000 -0.040 0.000 1.249 398 F CB -0.193 38.783 39.000 -0.039 0.000 0.995 398 F HN -0.226 nan 8.300 nan 0.000 0.480 399 V N 0.220 120.293 119.914 0.264 0.000 2.343 399 V HA -0.319 3.806 4.120 0.008 0.000 0.247 399 V C 2.329 178.451 176.094 0.047 0.000 1.051 399 V CA 2.166 64.548 62.300 0.137 0.000 1.036 399 V CB -0.577 31.230 31.823 -0.027 0.000 0.654 399 V HN 0.285 nan 8.190 nan 0.000 0.451 400 K N -1.393 119.041 120.400 0.057 0.000 2.026 400 K HA -0.260 4.065 4.320 0.008 0.000 0.208 400 K C 1.945 178.521 176.600 -0.041 0.000 1.048 400 K CA 2.078 58.371 56.287 0.011 0.000 0.929 400 K CB -0.376 32.146 32.500 0.037 0.000 0.713 400 K HN 0.594 nan 8.250 nan 0.000 0.439 401 W N 1.748 122.915 121.300 -0.221 0.000 2.304 401 W HA -0.261 4.404 4.660 0.008 0.000 0.315 401 W C 2.128 178.448 176.519 -0.332 0.000 1.233 401 W CA 1.907 59.071 57.345 -0.303 0.000 1.261 401 W CB -0.144 29.136 29.460 -0.299 0.000 1.150 401 W HN 0.026 nan 8.180 nan 0.000 0.494 402 M N -0.214 119.313 119.600 -0.121 0.000 2.394 402 M HA -0.116 4.369 4.480 0.008 0.000 0.264 402 M C 1.587 177.708 176.300 -0.297 0.000 1.073 402 M CA 1.878 56.999 55.300 -0.298 0.000 1.111 402 M CB -0.254 32.389 32.600 0.071 0.000 1.401 402 M HN -0.125 nan 8.290 nan 0.000 0.448 403 T N 0.671 115.099 114.554 -0.211 0.000 2.732 403 T HA -0.120 4.234 4.350 0.008 0.000 0.261 403 T C 1.696 176.237 174.700 -0.265 0.000 1.040 403 T CA 1.459 63.447 62.100 -0.186 0.000 1.145 403 T CB -0.061 68.736 68.868 -0.119 0.000 0.866 403 T HN 0.413 nan 8.240 nan 0.000 0.427 404 K N -0.091 120.102 120.400 -0.345 0.000 1.984 404 K HA -0.133 4.192 4.320 0.008 0.000 0.209 404 K C 2.295 178.621 176.600 -0.456 0.000 1.046 404 K CA 1.322 57.366 56.287 -0.405 0.000 0.934 404 K CB -0.077 32.112 32.500 -0.519 0.000 0.717 404 K HN 0.329 nan 8.250 nan 0.000 0.438 405 H N -0.030 118.675 119.070 -0.609 0.000 2.470 405 H HA 0.068 4.628 4.556 0.008 0.000 0.289 405 H C 1.239 176.147 175.328 -0.700 0.000 1.033 405 H CA 0.917 56.528 56.048 -0.729 0.000 1.331 405 H CB 0.506 29.596 29.762 -1.121 0.000 1.414 405 H HN 0.113 nan 8.280 nan 0.000 0.545 406 K N 0.091 120.125 120.400 -0.611 0.000 2.438 406 K HA 0.111 4.435 4.320 0.008 0.000 0.206 406 K C 0.248 176.617 176.600 -0.385 0.000 1.081 406 K CA -0.138 55.772 56.287 -0.629 0.000 1.053 406 K CB 1.567 33.477 32.500 -0.983 0.000 0.908 406 K HN 0.077 nan 8.250 nan 0.000 0.556 407 K N 0.931 121.153 120.400 -0.296 0.000 3.192 407 K HA -0.158 4.166 4.320 0.008 0.000 0.278 407 K C -0.585 175.932 176.600 -0.138 0.000 1.164 407 K CA 0.453 56.626 56.287 -0.190 0.000 0.816 407 K CB -1.375 31.027 32.500 -0.162 0.000 1.256 407 K HN 0.191 nan 8.250 nan 0.000 0.497 408 L N 0.890 122.038 121.223 -0.124 0.000 2.438 408 L HA 0.365 4.710 4.340 0.008 0.000 0.270 408 L C 0.145 177.030 176.870 0.026 0.000 0.972 408 L CA -0.399 54.433 54.840 -0.014 0.000 0.831 408 L CB 2.067 44.156 42.059 0.050 0.000 1.273 408 L HN 0.199 nan 8.230 nan 0.000 0.405 409 T N 1.945 116.519 114.554 0.032 0.000 2.940 409 T HA 0.934 5.289 4.350 0.008 0.000 0.288 409 T C -0.520 174.145 174.700 -0.057 0.000 1.033 409 T CA -0.007 62.083 62.100 -0.017 0.000 1.033 409 T CB 2.166 71.000 68.868 -0.057 0.000 1.079 409 T HN 0.840 nan 8.240 nan 0.000 0.496 410 A N 2.121 124.826 122.820 -0.192 0.000 2.557 410 A HA 0.726 5.051 4.320 0.008 0.000 0.292 410 A C -1.580 175.773 177.584 -0.384 0.000 1.139 410 A CA -0.922 50.889 52.037 -0.377 0.000 0.665 410 A CB 1.159 19.629 19.000 -0.884 0.000 1.285 410 A HN 0.765 nan 8.150 nan 0.000 0.433 411 I N 1.580 121.928 120.570 -0.370 0.000 2.378 411 I HA 0.371 4.546 4.170 0.008 0.000 0.291 411 I C -2.443 173.477 176.117 -0.328 0.000 0.992 411 I CA -2.451 58.594 61.300 -0.426 0.000 1.154 411 I CB 1.122 38.995 38.000 -0.211 0.000 1.315 411 I HN 0.305 nan 8.210 nan 0.000 0.448 412 P HA 0.029 nan 4.420 nan 0.000 0.262 412 P C 1.098 178.269 177.300 -0.215 0.000 1.199 412 P CA 0.094 62.978 63.100 -0.359 0.000 0.763 412 P CB 1.063 32.306 31.700 -0.761 0.000 0.790 413 V N 3.240 123.121 119.914 -0.054 0.000 2.688 413 V HA -0.236 3.889 4.120 0.008 0.000 0.256 413 V C 2.552 178.653 176.094 0.013 0.000 1.084 413 V CA 2.578 64.908 62.300 0.050 0.000 1.103 413 V CB -1.354 30.481 31.823 0.019 0.000 0.688 413 V HN 0.662 nan 8.190 nan 0.000 0.480 414 S N 0.903 116.583 115.700 -0.034 0.000 2.447 414 S HA -0.095 4.380 4.470 0.008 0.000 0.233 414 S C 2.060 176.573 174.600 -0.146 0.000 1.006 414 S CA 1.068 59.256 58.200 -0.019 0.000 0.957 414 S CB -0.360 62.897 63.200 0.095 0.000 0.773 414 S HN 0.574 nan 8.310 nan 0.000 0.507 415 A N 0.990 123.622 122.820 -0.314 0.000 1.978 415 A HA 0.112 4.436 4.320 0.008 0.000 0.220 415 A C 1.332 178.448 177.584 -0.782 0.000 1.170 415 A CA 1.013 52.718 52.037 -0.554 0.000 0.636 415 A CB -0.889 17.609 19.000 -0.837 0.000 0.810 415 A HN 0.629 nan 8.150 nan 0.000 0.448 416 F N -0.969 118.649 119.950 -0.553 0.000 2.713 416 F HA 0.280 4.812 4.527 0.009 0.000 0.294 416 F C 0.295 175.365 175.800 -1.217 0.000 1.152 416 F CA -0.545 56.924 58.000 -0.885 0.000 1.385 416 F CB -0.137 38.454 39.000 -0.681 0.000 0.981 416 F HN 0.002 nan 8.300 nan 0.000 0.514 417 C N 1.360 120.244 119.300 -0.693 0.000 2.547 417 C HA 0.289 4.753 4.460 0.008 0.000 0.313 417 C C -0.019 174.809 174.990 -0.270 0.000 1.191 417 C CA -1.491 57.249 59.018 -0.463 0.000 1.474 417 C CB 0.971 28.574 27.740 -0.227 0.000 2.081 417 C HN 0.513 nan 8.230 nan 0.000 0.476 418 D N 1.489 121.771 120.400 -0.196 0.000 2.364 418 D HA -0.033 4.611 4.640 0.008 0.000 0.236 418 D C 1.151 177.372 176.300 -0.132 0.000 1.221 418 D CA 0.470 54.275 54.000 -0.324 0.000 0.891 418 D CB 0.635 40.751 40.800 -1.140 0.000 1.190 418 D HN 0.551 nan 8.370 nan 0.000 0.449 419 S N 1.354 117.016 115.700 -0.064 0.000 2.365 419 S HA -0.291 4.184 4.470 0.008 0.000 0.221 419 S C 1.706 176.317 174.600 0.018 0.000 1.037 419 S CA 1.838 60.032 58.200 -0.010 0.000 1.060 419 S CB -0.324 62.883 63.200 0.012 0.000 0.974 419 S HN 0.469 nan 8.310 nan 0.000 0.427 420 K N 1.161 121.582 120.400 0.035 0.000 2.081 420 K HA -0.106 4.219 4.320 0.008 0.000 0.222 420 K C 2.460 179.132 176.600 0.120 0.000 1.055 420 K CA 2.209 58.543 56.287 0.079 0.000 0.954 420 K CB -1.271 31.292 32.500 0.106 0.000 0.732 420 K HN 0.426 nan 8.250 nan 0.000 0.458 421 S N 0.074 115.851 115.700 0.128 0.000 2.481 421 S HA -0.035 4.440 4.470 0.008 0.000 0.231 421 S C 1.448 176.250 174.600 0.337 0.000 0.996 421 S CA 0.868 59.245 58.200 0.296 0.000 0.942 421 S CB -0.055 63.310 63.200 0.275 0.000 0.768 421 S HN 0.305 nan 8.310 nan 0.000 0.520 422 K N 1.340 121.844 120.400 0.173 0.000 2.057 422 K HA -0.084 4.240 4.320 0.008 0.000 0.207 422 K C -0.912 175.764 176.600 0.127 0.000 1.049 422 K CA 1.307 57.697 56.287 0.172 0.000 0.931 422 K CB -1.373 31.180 32.500 0.087 0.000 0.714 422 K HN 0.257 nan 8.250 nan 0.000 0.440 423 P HA -0.179 nan 4.420 nan 0.000 0.217 423 P C 0.558 177.731 177.300 -0.212 0.000 1.148 423 P CA 1.499 64.500 63.100 -0.164 0.000 0.834 423 P CB -0.050 31.447 31.700 -0.339 0.000 0.783 424 H N -3.864 115.209 119.070 0.005 0.000 2.551 424 H HA 0.148 4.709 4.556 0.009 0.000 0.266 424 H C 0.730 175.787 175.328 -0.451 0.000 0.977 424 H CA 0.578 56.494 56.048 -0.220 0.000 1.163 424 H CB -0.337 29.226 29.762 -0.331 0.000 1.381 424 H HN 0.222 nan 8.280 nan 0.000 0.581 425 F N -0.843 119.203 119.950 0.160 0.000 2.798 425 F HA 0.116 4.647 4.527 0.007 0.000 0.328 425 F C 1.535 177.383 175.800 0.080 0.000 1.098 425 F CA -0.274 57.797 58.000 0.120 0.000 1.172 425 F CB 0.446 39.484 39.000 0.063 0.000 1.072 425 F HN 0.163 nan 8.300 nan 0.000 0.555 426 E N 0.838 121.173 120.200 0.224 0.000 2.515 426 E HA -0.090 4.265 4.350 0.008 0.000 0.201 426 E C 0.803 177.531 176.600 0.214 0.000 1.071 426 E CA 0.776 57.294 56.400 0.197 0.000 0.880 426 E CB -0.184 29.623 29.700 0.179 0.000 0.828 426 E HN 0.144 nan 8.360 nan 0.000 0.540 427 K N 0.870 121.357 120.400 0.144 0.000 2.440 427 K HA 0.298 4.622 4.320 0.008 0.000 0.206 427 K C -0.138 176.523 176.600 0.101 0.000 1.025 427 K CA -0.031 56.313 56.287 0.095 0.000 1.135 427 K CB 0.781 33.245 32.500 -0.059 0.000 0.856 427 K HN 0.210 nan 8.250 nan 0.000 0.502 428 L N 0.991 122.294 121.223 0.133 0.000 2.346 428 L HA 0.518 4.863 4.340 0.008 0.000 0.274 428 L C -0.523 176.382 176.870 0.059 0.000 1.007 428 L CA -1.131 53.776 54.840 0.111 0.000 0.818 428 L CB 2.162 44.312 42.059 0.152 0.000 1.284 428 L HN -0.307 nan 8.230 nan 0.000 0.424 429 V N 2.946 122.888 119.914 0.048 0.000 2.760 429 V HA 0.473 4.598 4.120 0.008 0.000 0.309 429 V C -0.402 175.680 176.094 -0.020 0.000 1.077 429 V CA -0.719 61.573 62.300 -0.013 0.000 0.910 429 V CB 2.506 34.338 31.823 0.014 0.000 1.008 429 V HN 0.706 nan 8.190 nan 0.000 0.424 430 R N 2.803 123.220 120.500 -0.137 0.000 2.407 430 R HA 0.706 5.051 4.340 0.008 0.000 0.303 430 R C -1.896 174.321 176.300 -0.139 0.000 0.981 430 R CA -0.341 55.728 56.100 -0.050 0.000 0.905 430 R CB 1.222 31.470 30.300 -0.087 0.000 1.099 430 R HN 0.562 nan 8.270 nan 0.000 0.459 431 F N 2.282 122.384 119.950 0.254 0.000 2.563 431 F HA 0.419 4.950 4.527 0.007 0.000 0.316 431 F C -0.145 175.907 175.800 0.421 0.000 1.076 431 F CA -0.660 57.528 58.000 0.312 0.000 0.921 431 F CB 1.853 41.030 39.000 0.296 0.000 1.209 431 F HN 0.461 nan 8.300 nan 0.000 0.462 432 C N 4.321 123.933 119.300 0.520 0.000 2.382 432 C HA 0.655 5.120 4.460 0.008 0.000 0.327 432 C C 0.336 175.434 174.990 0.180 0.000 1.250 432 C CA -0.666 58.502 59.018 0.250 0.000 1.707 432 C CB -0.546 27.284 27.740 0.150 0.000 2.272 432 C HN 0.837 nan 8.230 nan 0.000 0.506 433 F N 3.548 123.500 119.950 0.003 0.000 2.724 433 F HA 0.427 4.958 4.527 0.007 0.000 0.310 433 F C 0.226 175.987 175.800 -0.064 0.000 1.107 433 F CA -0.698 57.305 58.000 0.006 0.000 1.218 433 F CB -0.504 38.519 39.000 0.039 0.000 1.042 433 F HN 0.422 nan 8.300 nan 0.000 0.540 434 I N 3.232 123.588 120.570 -0.358 0.000 2.270 434 I HA 0.218 4.393 4.170 0.008 0.000 0.294 434 I C -0.658 175.347 176.117 -0.186 0.000 1.164 434 I CA 0.121 61.233 61.300 -0.313 0.000 1.680 434 I CB -0.638 36.947 38.000 -0.692 0.000 1.494 434 I HN 0.034 nan 8.210 nan 0.000 0.767 435 K N 5.419 125.803 120.400 -0.027 0.000 2.400 435 K HA 0.441 4.766 4.320 0.008 0.000 0.246 435 K C -0.823 175.799 176.600 0.037 0.000 0.995 435 K CA -0.830 55.465 56.287 0.013 0.000 0.840 435 K CB 1.838 34.380 32.500 0.071 0.000 1.293 435 K HN 0.322 nan 8.250 nan 0.000 0.445 436 K N 0.483 120.906 120.400 0.038 0.000 2.118 436 K HA 0.214 4.538 4.320 0.008 0.000 0.264 436 K C -0.060 176.571 176.600 0.052 0.000 1.000 436 K CA -0.454 55.858 56.287 0.041 0.000 0.929 436 K CB 0.844 33.363 32.500 0.032 0.000 1.021 436 K HN 0.268 nan 8.250 nan 0.000 0.463 437 D N 1.737 122.166 120.400 0.049 0.000 2.160 437 D HA -0.236 4.409 4.640 0.008 0.000 0.189 437 D C 1.678 178.008 176.300 0.049 0.000 1.003 437 D CA 2.224 56.254 54.000 0.049 0.000 0.846 437 D CB -0.526 40.298 40.800 0.041 0.000 0.949 437 D HN 0.697 nan 8.370 nan 0.000 0.446 438 S N 0.296 116.022 115.700 0.043 0.000 2.425 438 S HA -0.272 4.203 4.470 0.008 0.000 0.256 438 S C 2.095 176.725 174.600 0.049 0.000 1.101 438 S CA 2.450 60.675 58.200 0.042 0.000 1.188 438 S CB -1.092 62.132 63.200 0.039 0.000 1.085 438 S HN 0.376 nan 8.310 nan 0.000 0.439 439 T N 2.013 116.602 114.554 0.058 0.000 2.985 439 T HA 0.201 4.556 4.350 0.008 0.000 0.266 439 T C 1.634 176.384 174.700 0.082 0.000 1.076 439 T CA 0.721 62.862 62.100 0.069 0.000 1.135 439 T CB -0.248 68.667 68.868 0.079 0.000 0.890 439 T HN 0.270 nan 8.240 nan 0.000 0.480 440 L N 0.718 121.991 121.223 0.084 0.000 2.418 440 L HA 0.049 4.393 4.340 0.008 0.000 0.218 440 L C 1.997 178.921 176.870 0.091 0.000 1.125 440 L CA 0.558 55.458 54.840 0.100 0.000 0.835 440 L CB -0.356 41.760 42.059 0.096 0.000 0.953 440 L HN 0.118 nan 8.230 nan 0.000 0.454 441 D N 0.858 121.300 120.400 0.070 0.000 2.103 441 D HA -0.121 4.524 4.640 0.008 0.000 0.199 441 D C 2.286 178.622 176.300 0.060 0.000 0.978 441 D CA 1.418 55.456 54.000 0.062 0.000 0.829 441 D CB -0.012 40.816 40.800 0.047 0.000 0.981 441 D HN 0.239 nan 8.370 nan 0.000 0.464 442 A N 1.335 124.185 122.820 0.050 0.000 1.908 442 A HA -0.084 4.240 4.320 0.008 0.000 0.218 442 A C 2.323 179.922 177.584 0.025 0.000 1.181 442 A CA 2.408 54.465 52.037 0.032 0.000 0.627 442 A CB -0.804 18.213 19.000 0.029 0.000 0.818 442 A HN 0.241 nan 8.150 nan 0.000 0.445 443 A N -0.361 122.488 122.820 0.049 0.000 1.851 443 A HA -0.227 4.098 4.320 0.008 0.000 0.216 443 A C 2.009 179.638 177.584 0.076 0.000 1.195 443 A CA 1.908 53.967 52.037 0.037 0.000 0.622 443 A CB -0.769 18.310 19.000 0.131 0.000 0.831 443 A HN 0.642 nan 8.150 nan 0.000 0.444 444 E N -0.664 119.638 120.200 0.170 0.000 2.219 444 E HA -0.248 4.107 4.350 0.008 0.000 0.198 444 E C 1.771 178.467 176.600 0.159 0.000 0.998 444 E CA 1.352 57.880 56.400 0.213 0.000 0.818 444 E CB -0.002 29.787 29.700 0.147 0.000 0.741 444 E HN 0.547 nan 8.360 nan 0.000 0.477 445 E N 0.574 120.827 120.200 0.087 0.000 2.028 445 E HA -0.159 4.195 4.350 0.008 0.000 0.191 445 E C 2.225 178.861 176.600 0.060 0.000 0.988 445 E CA 0.825 57.263 56.400 0.064 0.000 0.799 445 E CB -0.371 29.348 29.700 0.031 0.000 0.755 445 E HN 0.419 nan 8.360 nan 0.000 0.447 446 I N 0.524 121.090 120.570 -0.006 0.000 2.145 446 I HA -0.310 3.865 4.170 0.008 0.000 0.244 446 I C 2.307 178.479 176.117 0.091 0.000 1.075 446 I CA 1.422 62.685 61.300 -0.062 0.000 1.332 446 I CB -0.522 37.349 38.000 -0.217 0.000 1.033 446 I HN 0.003 nan 8.210 nan 0.000 0.410 447 F N 0.797 120.894 119.950 0.245 0.000 2.084 447 F HA -0.107 4.425 4.527 0.008 0.000 0.296 447 F C 2.733 178.662 175.800 0.214 0.000 1.111 447 F CA 1.172 59.340 58.000 0.280 0.000 1.224 447 F CB -1.016 38.063 39.000 0.131 0.000 0.991 447 F HN -0.087 nan 8.300 nan 0.000 0.471 448 R N -0.059 120.636 120.500 0.325 0.000 2.190 448 R HA -0.251 4.093 4.340 0.008 0.000 0.255 448 R C 1.519 177.935 176.300 0.194 0.000 1.143 448 R CA 1.761 57.981 56.100 0.200 0.000 0.965 448 R CB -0.600 29.782 30.300 0.137 0.000 0.889 448 R HN 0.277 nan 8.270 nan 0.000 0.448 449 A N -0.884 122.050 122.820 0.190 0.000 2.507 449 A HA -0.011 4.314 4.320 0.008 0.000 0.270 449 A C 1.188 178.874 177.584 0.170 0.000 1.318 449 A CA -0.554 51.563 52.037 0.133 0.000 0.924 449 A CB -0.465 18.566 19.000 0.051 0.000 1.061 449 A HN 0.556 nan 8.150 nan 0.000 0.516 450 W N 0.839 122.197 121.300 0.096 0.000 2.418 450 W HA 0.044 4.709 4.660 0.008 0.000 0.292 450 W C -0.308 176.275 176.519 0.108 0.000 1.213 450 W CA 1.106 58.522 57.345 0.118 0.000 1.283 450 W CB 0.111 29.705 29.460 0.224 0.000 1.119 450 W HN 0.305 nan 8.180 nan 0.000 0.542 451 N N 0.000 118.928 118.700 0.380 0.000 1.763 451 N HA 0.000 4.745 4.740 0.008 0.000 0.220 451 N CA 0.000 53.215 53.050 0.275 0.000 0.885 451 N CB 0.000 38.655 38.487 0.281 0.000 1.341 451 N HN 0.000 nan 8.380 nan 0.000 0.667