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 3g6v_1_A DATA FIRST_RESID 25 DATA SEQUENCE ASSRVIVHVD LDCFYAQVEM ISNPELKDKP LGVQQKYLVV TCNYEARKLG DATA SEQUENCE VKKLMNVRDA KEKCPQLVLV NGEDLTRYRE MSYKVTELLE EFSPVVERLG DATA SEQUENCE FDENFVDLTE MVEKRLQQLQ SDELSAVTVS GHVYNNQSIN LLDVLHIRLL DATA SEQUENCE VGSQIAAEMR EAMYNQLGLT GCAGVASNKL LAKLVSGVFK PNQQTVLLPE DATA SEQUENCE SCQHLIHSLN HIKEIPGIGY KTAKCLEALG INSVRDLQTF SPKILEKELG DATA SEQUENCE ISVAQRIQKL SFGEDNSPVI LSGPPQSFSE EDSFKKCSSE VEAKNKIEEL DATA SEQUENCE LASLLNRVCQ DGRKPHTVRL IIRRYSSEKH YGRESRQCPI PSHVIQXXXX DATA SEQUENCE XXXXVMTPMV DILMKLFRNM XXXXXXXXXT LLSVCFCNLK 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.587 177.584 0.006 0.000 1.274 25 A CA 0.000 52.041 52.037 0.007 0.000 0.836 25 A CB 0.000 19.004 19.000 0.006 0.000 0.831 26 S N -0.281 115.423 115.700 0.006 0.000 2.291 26 S HA 0.255 4.736 4.470 0.018 0.000 0.185 26 S C 1.172 175.776 174.600 0.008 0.000 0.996 26 S CA 1.168 59.371 58.200 0.005 0.000 0.997 26 S CB -0.052 63.151 63.200 0.005 0.000 0.899 26 S HN 0.893 nan 8.310 nan 0.000 0.493 27 S N 1.182 116.889 115.700 0.012 0.000 2.523 27 S HA 0.456 4.937 4.470 0.018 0.000 0.275 27 S C -0.425 174.187 174.600 0.020 0.000 1.281 27 S CA -0.501 57.709 58.200 0.016 0.000 1.050 27 S CB 0.048 63.261 63.200 0.021 0.000 0.937 27 S HN 0.412 nan 8.310 nan 0.000 0.492 28 R N 2.331 122.843 120.500 0.020 0.000 2.787 28 R HA 0.646 4.997 4.340 0.018 0.000 0.271 28 R C -1.287 175.031 176.300 0.030 0.000 0.993 28 R CA -0.886 55.228 56.100 0.022 0.000 0.993 28 R CB 1.660 31.970 30.300 0.016 0.000 1.155 28 R HN 0.403 nan 8.270 nan 0.000 0.486 29 V N 4.267 124.202 119.914 0.035 0.000 2.350 29 V HA 0.359 4.490 4.120 0.018 0.000 0.285 29 V C -0.446 175.678 176.094 0.049 0.000 1.014 29 V CA -0.670 61.654 62.300 0.041 0.000 0.831 29 V CB 1.426 33.273 31.823 0.040 0.000 1.000 29 V HN 0.517 nan 8.190 nan 0.000 0.433 30 I N 5.267 125.874 120.570 0.061 0.000 2.474 30 I HA 0.500 4.681 4.170 0.018 0.000 0.294 30 I C -0.081 176.100 176.117 0.106 0.000 1.005 30 I CA -0.742 60.615 61.300 0.094 0.000 1.113 30 I CB 1.827 39.892 38.000 0.109 0.000 1.289 30 I HN 0.341 nan 8.210 nan 0.000 0.436 31 V N 6.390 126.369 119.914 0.109 0.000 2.547 31 V HA 0.421 4.553 4.120 0.018 0.000 0.299 31 V C -0.618 175.552 176.094 0.128 0.000 1.040 31 V CA -0.412 61.938 62.300 0.083 0.000 0.913 31 V CB 1.798 33.623 31.823 0.003 0.000 0.992 31 V HN 0.795 nan 8.190 nan 0.000 0.449 32 H N 5.353 124.390 119.070 -0.055 0.000 2.481 32 H HA 0.613 5.180 4.556 0.017 0.000 0.333 32 H C -1.504 173.683 175.328 -0.236 0.000 1.066 32 H CA -0.586 55.299 56.048 -0.271 0.000 1.209 32 H CB 1.888 31.488 29.762 -0.270 0.000 1.445 32 H HN 0.511 nan 8.280 nan 0.000 0.488 33 V N 5.395 124.903 119.914 -0.676 0.000 2.459 33 V HA 0.153 4.284 4.120 0.018 0.000 0.295 33 V C -0.214 175.486 176.094 -0.656 0.000 1.029 33 V CA -0.584 61.422 62.300 -0.490 0.000 0.874 33 V CB 1.648 33.284 31.823 -0.313 0.000 0.985 33 V HN 0.764 nan 8.190 nan 0.000 0.438 34 D N 4.222 124.358 120.400 -0.441 0.000 2.386 34 D HA 0.351 5.002 4.640 0.018 0.000 0.247 34 D C -0.936 175.264 176.300 -0.167 0.000 1.336 34 D CA -0.419 53.370 54.000 -0.352 0.000 0.976 34 D CB 1.525 42.170 40.800 -0.259 0.000 1.257 34 D HN 0.165 nan 8.370 nan 0.000 0.570 35 L N 2.589 123.723 121.223 -0.148 0.000 2.452 35 L HA 0.249 4.600 4.340 0.018 0.000 0.267 35 L C 0.607 177.510 176.870 0.056 0.000 1.188 35 L CA 0.050 54.871 54.840 -0.033 0.000 0.821 35 L CB 0.505 42.556 42.059 -0.013 0.000 1.102 35 L HN 0.332 nan 8.230 nan 0.000 0.470 36 D N 0.955 121.418 120.400 0.106 0.000 2.390 36 D HA 0.063 4.714 4.640 0.018 0.000 0.249 36 D C 0.781 177.224 176.300 0.239 0.000 1.144 36 D CA 0.080 54.190 54.000 0.183 0.000 0.880 36 D CB 0.367 41.237 40.800 0.116 0.000 1.182 36 D HN 0.834 nan 8.370 nan 0.000 0.451 37 C N 2.277 121.717 119.300 0.234 0.000 2.955 37 C HA -0.238 4.233 4.460 0.018 0.000 0.234 37 C C 1.694 176.766 174.990 0.136 0.000 1.398 37 C CA -0.835 58.260 59.018 0.128 0.000 2.269 37 C CB -3.017 24.793 27.740 0.116 0.000 1.470 37 C HN 0.678 nan 8.230 nan 0.000 0.438 38 F N 1.390 121.324 119.950 -0.026 0.000 2.091 38 F HA -0.084 4.453 4.527 0.017 0.000 0.299 38 F C 2.138 177.997 175.800 0.098 0.000 1.103 38 F CA 2.241 60.262 58.000 0.035 0.000 1.228 38 F CB -0.507 38.513 39.000 0.033 0.000 0.984 38 F HN 0.501 nan 8.300 nan 0.000 0.477 39 Y N 0.322 120.394 120.300 -0.380 0.000 2.242 39 Y HA -0.028 4.533 4.550 0.019 0.000 0.291 39 Y C 2.670 178.359 175.900 -0.352 0.000 1.137 39 Y CA 0.548 58.190 58.100 -0.763 0.000 1.181 39 Y CB -1.761 36.163 38.460 -0.894 0.000 0.989 39 Y HN 0.180 nan 8.280 nan 0.000 0.527 40 A N -0.109 122.702 122.820 -0.015 0.000 1.898 40 A HA -0.217 4.114 4.320 0.018 0.000 0.216 40 A C 2.231 179.831 177.584 0.026 0.000 1.181 40 A CA 1.516 53.565 52.037 0.020 0.000 0.620 40 A CB -0.721 18.294 19.000 0.025 0.000 0.819 40 A HN 0.476 nan 8.150 nan 0.000 0.442 41 Q N -0.439 119.376 119.800 0.025 0.000 2.061 41 Q HA -0.153 4.198 4.340 0.018 0.000 0.204 41 Q C 2.174 178.177 176.000 0.005 0.000 0.984 41 Q CA 1.903 57.733 55.803 0.045 0.000 0.846 41 Q CB -0.375 28.421 28.738 0.097 0.000 0.902 41 Q HN 0.517 nan 8.270 nan 0.000 0.421 42 V N 1.374 121.235 119.914 -0.088 0.000 2.343 42 V HA -0.238 3.893 4.120 0.018 0.000 0.247 42 V C 2.079 178.192 176.094 0.032 0.000 1.051 42 V CA 1.751 64.022 62.300 -0.048 0.000 1.036 42 V CB -0.498 31.289 31.823 -0.060 0.000 0.654 42 V HN 0.330 nan 8.190 nan 0.000 0.451 43 E N -0.418 119.820 120.200 0.064 0.000 2.152 43 E HA -0.122 4.239 4.350 0.018 0.000 0.192 43 E C 2.160 178.785 176.600 0.042 0.000 0.983 43 E CA 1.105 57.544 56.400 0.065 0.000 0.818 43 E CB -0.279 29.471 29.700 0.083 0.000 0.758 43 E HN 0.574 nan 8.360 nan 0.000 0.467 44 M N 0.164 119.789 119.600 0.043 0.000 2.175 44 M HA -0.094 4.397 4.480 0.018 0.000 0.264 44 M C 2.293 178.616 176.300 0.038 0.000 1.063 44 M CA 1.140 56.465 55.300 0.043 0.000 1.119 44 M CB -0.250 32.383 32.600 0.054 0.000 1.377 44 M HN 0.028 nan 8.290 nan 0.000 0.415 45 I N -0.790 119.801 120.570 0.036 0.000 2.315 45 I HA -0.246 3.935 4.170 0.018 0.000 0.248 45 I C 2.418 178.544 176.117 0.016 0.000 1.117 45 I CA 1.030 62.346 61.300 0.027 0.000 1.404 45 I CB -0.289 37.726 38.000 0.025 0.000 1.071 45 I HN 0.186 nan 8.210 nan 0.000 0.419 46 S N 0.137 115.845 115.700 0.014 0.000 2.371 46 S HA -0.069 4.412 4.470 0.018 0.000 0.224 46 S C 1.153 175.757 174.600 0.007 0.000 1.029 46 S CA 0.967 59.169 58.200 0.004 0.000 0.978 46 S CB -0.163 63.035 63.200 -0.004 0.000 0.833 46 S HN 0.339 nan 8.310 nan 0.000 0.466 47 N N 0.677 119.386 118.700 0.014 0.000 2.851 47 N HA 0.317 5.068 4.740 0.018 0.000 0.248 47 N C -2.585 172.937 175.510 0.020 0.000 1.221 47 N CA -2.159 50.899 53.050 0.014 0.000 0.847 47 N CB 1.218 39.713 38.487 0.014 0.000 1.150 47 N HN -0.121 nan 8.380 nan 0.000 0.507 48 P HA -0.172 nan 4.420 nan 0.000 0.218 48 P C 0.464 177.779 177.300 0.024 0.000 1.150 48 P CA 1.420 64.534 63.100 0.023 0.000 0.841 48 P CB 0.387 32.099 31.700 0.020 0.000 0.784 49 E N -1.226 118.986 120.200 0.020 0.000 2.409 49 E HA -0.089 4.272 4.350 0.018 0.000 0.198 49 E C 1.368 177.981 176.600 0.022 0.000 1.024 49 E CA 0.488 56.899 56.400 0.019 0.000 0.861 49 E CB -0.475 29.235 29.700 0.016 0.000 0.788 49 E HN 0.332 nan 8.360 nan 0.000 0.521 50 L N 0.343 121.581 121.223 0.025 0.000 2.591 50 L HA 0.030 4.381 4.340 0.018 0.000 0.228 50 L C 2.174 179.065 176.870 0.034 0.000 1.133 50 L CA 0.093 54.950 54.840 0.028 0.000 0.880 50 L CB -0.151 41.926 42.059 0.029 0.000 1.033 50 L HN -0.043 nan 8.230 nan 0.000 0.450 51 K N 1.584 122.005 120.400 0.035 0.000 2.020 51 K HA -0.197 4.135 4.320 0.018 0.000 0.212 51 K C 0.330 176.955 176.600 0.043 0.000 1.050 51 K CA 2.114 58.426 56.287 0.042 0.000 0.929 51 K CB -0.111 32.414 32.500 0.041 0.000 0.714 51 K HN 0.481 nan 8.250 nan 0.000 0.443 52 D N -0.042 120.379 120.400 0.036 0.000 2.643 52 D HA 0.131 4.782 4.640 0.018 0.000 0.244 52 D C -0.586 175.733 176.300 0.032 0.000 1.257 52 D CA -0.133 53.889 54.000 0.036 0.000 0.831 52 D CB 0.365 41.184 40.800 0.032 0.000 1.043 52 D HN -0.051 nan 8.370 nan 0.000 0.488 53 K N 1.498 121.916 120.400 0.031 0.000 2.123 53 K HA 0.383 4.714 4.320 0.018 0.000 0.259 53 K C -2.573 174.044 176.600 0.028 0.000 0.960 53 K CA -2.236 54.067 56.287 0.026 0.000 0.872 53 K CB 1.376 33.890 32.500 0.023 0.000 1.079 53 K HN -0.049 nan 8.250 nan 0.000 0.440 54 P HA 0.032 nan 4.420 nan 0.000 0.271 54 P C -1.144 176.164 177.300 0.014 0.000 1.233 54 P CA -0.251 62.859 63.100 0.017 0.000 0.764 54 P CB 0.528 32.235 31.700 0.010 0.000 0.825 55 L N 3.888 125.118 121.223 0.012 0.000 2.385 55 L HA 0.797 5.148 4.340 0.018 0.000 0.273 55 L C -0.313 176.558 176.870 0.002 0.000 0.990 55 L CA -0.305 54.543 54.840 0.014 0.000 0.821 55 L CB 2.025 44.099 42.059 0.025 0.000 1.279 55 L HN 0.471 nan 8.230 nan 0.000 0.412 56 G N 3.758 112.560 108.800 0.003 0.000 2.452 56 G HA2 0.607 4.578 3.960 0.018 0.000 0.324 56 G HA3 0.607 4.578 3.960 0.018 0.000 0.324 56 G C -1.659 173.249 174.900 0.012 0.000 1.214 56 G CA -0.540 44.556 45.100 -0.006 0.000 0.947 56 G HN 0.463 nan 8.290 nan 0.000 0.478 57 V N 1.987 121.910 119.914 0.015 0.000 2.347 57 V HA 0.370 4.501 4.120 0.018 0.000 0.280 57 V C 0.202 176.320 176.094 0.040 0.000 1.021 57 V CA -0.562 61.770 62.300 0.054 0.000 0.847 57 V CB 1.163 33.044 31.823 0.096 0.000 0.990 57 V HN 0.822 nan 8.190 nan 0.000 0.444 58 Q N 4.002 123.826 119.800 0.041 0.000 2.245 58 Q HA 0.565 4.916 4.340 0.018 0.000 0.256 58 Q C -1.031 174.983 176.000 0.023 0.000 0.942 58 Q CA -0.582 55.229 55.803 0.013 0.000 0.896 58 Q CB 1.598 30.345 28.738 0.014 0.000 1.272 58 Q HN 0.733 nan 8.270 nan 0.000 0.442 59 Q N 3.160 122.946 119.800 -0.024 0.000 2.275 59 Q HA 0.269 4.620 4.340 0.018 0.000 0.266 59 Q C -0.733 175.217 176.000 -0.083 0.000 1.002 59 Q CA -0.819 54.973 55.803 -0.019 0.000 0.761 59 Q CB 1.675 30.409 28.738 -0.007 0.000 1.255 59 Q HN 0.644 nan 8.270 nan 0.000 0.446 60 K N -0.107 120.285 120.400 -0.014 0.000 1.791 60 K HA -0.297 4.034 4.320 0.018 0.000 0.140 60 K C 0.838 177.453 176.600 0.026 0.000 1.312 60 K CA 2.442 58.748 56.287 0.031 0.000 0.382 60 K CB -1.566 30.969 32.500 0.059 0.000 0.635 60 K HN 0.941 nan 8.250 nan 0.000 0.838 61 Y N 0.686 120.993 120.300 0.013 0.000 2.461 61 Y HA 0.548 5.109 4.550 0.019 0.000 0.277 61 Y C 0.823 176.723 175.900 0.001 0.000 1.182 61 Y CA -0.500 57.604 58.100 0.006 0.000 1.276 61 Y CB 0.368 38.828 38.460 0.000 0.000 1.087 61 Y HN 0.158 nan 8.280 nan 0.000 0.519 62 L N 1.752 122.668 121.223 -0.511 0.000 2.325 62 L HA 0.442 4.793 4.340 0.018 0.000 0.278 62 L C -0.683 176.083 176.870 -0.175 0.000 1.023 62 L CA -1.270 53.338 54.840 -0.387 0.000 0.811 62 L CB 2.381 44.128 42.059 -0.519 0.000 1.249 62 L HN -0.107 nan 8.230 nan 0.000 0.431 63 V N 4.585 124.431 119.914 -0.113 0.000 2.322 63 V HA 0.022 4.153 4.120 0.018 0.000 0.258 63 V C 1.152 177.189 176.094 -0.095 0.000 1.074 63 V CA -0.278 61.976 62.300 -0.076 0.000 0.909 63 V CB 0.983 32.775 31.823 -0.053 0.000 1.090 63 V HN 0.739 nan 8.190 nan 0.000 0.486 64 V N 1.756 121.614 119.914 -0.093 0.000 2.591 64 V HA 0.094 4.225 4.120 0.018 0.000 0.249 64 V C 0.864 176.869 176.094 -0.148 0.000 1.053 64 V CA 1.591 63.817 62.300 -0.124 0.000 1.068 64 V CB -0.106 31.651 31.823 -0.110 0.000 0.689 64 V HN 0.730 nan 8.190 nan 0.000 0.462 65 T N -0.558 113.923 114.554 -0.122 0.000 2.792 65 T HA 0.655 5.016 4.350 0.018 0.000 0.303 65 T C -1.422 173.223 174.700 -0.092 0.000 1.310 65 T CA 0.084 62.102 62.100 -0.136 0.000 1.007 65 T CB 1.556 70.309 68.868 -0.192 0.000 1.335 65 T HN 1.025 nan 8.240 nan 0.000 0.504 66 C N 2.527 121.762 119.300 -0.108 0.000 3.170 66 C HA 0.862 5.333 4.460 0.018 0.000 0.319 66 C C -0.161 174.771 174.990 -0.096 0.000 1.260 66 C CA -1.309 57.660 59.018 -0.081 0.000 1.374 66 C CB 0.417 28.105 27.740 -0.085 0.000 1.739 66 C HN 1.052 nan 8.230 nan 0.000 0.479 67 N N 0.210 118.891 118.700 -0.032 0.000 2.347 67 N HA 0.184 4.935 4.740 0.018 0.000 0.253 67 N C 0.210 175.720 175.510 -0.001 0.000 1.274 67 N CA -0.236 52.833 53.050 0.031 0.000 0.941 67 N CB 0.147 38.681 38.487 0.080 0.000 1.200 67 N HN 0.793 nan 8.380 nan 0.000 0.514 68 Y N -1.525 118.781 120.300 0.009 0.000 2.373 68 Y HA -0.099 4.463 4.550 0.021 0.000 0.293 68 Y C 2.267 178.171 175.900 0.007 0.000 1.129 68 Y CA 1.202 59.306 58.100 0.007 0.000 1.226 68 Y CB -0.091 38.375 38.460 0.010 0.000 1.000 68 Y HN 0.663 nan 8.280 nan 0.000 0.549 69 E N 0.629 120.904 120.200 0.125 0.000 2.086 69 E HA -0.285 4.076 4.350 0.018 0.000 0.200 69 E C 2.249 178.865 176.600 0.027 0.000 1.012 69 E CA 1.754 58.195 56.400 0.068 0.000 0.812 69 E CB -0.361 29.373 29.700 0.057 0.000 0.743 69 E HN 0.383 nan 8.360 nan 0.000 0.453 70 A N 0.169 122.989 122.820 0.000 0.000 1.929 70 A HA -0.108 4.223 4.320 0.018 0.000 0.216 70 A C 2.147 179.699 177.584 -0.052 0.000 1.176 70 A CA 1.413 53.434 52.037 -0.026 0.000 0.628 70 A CB -0.386 18.593 19.000 -0.035 0.000 0.816 70 A HN 0.183 nan 8.150 nan 0.000 0.444 71 R N -0.029 120.412 120.500 -0.098 0.000 2.127 71 R HA -0.117 4.234 4.340 0.018 0.000 0.238 71 R C 2.011 178.284 176.300 -0.046 0.000 1.134 71 R CA 1.598 57.626 56.100 -0.121 0.000 0.975 71 R CB -0.222 29.921 30.300 -0.262 0.000 0.865 71 R HN 0.508 nan 8.270 nan 0.000 0.447 72 K N 0.147 120.544 120.400 -0.005 0.000 2.097 72 K HA -0.093 4.238 4.320 0.018 0.000 0.205 72 K C 1.213 177.815 176.600 0.005 0.000 1.050 72 K CA 0.907 57.204 56.287 0.017 0.000 0.938 72 K CB 0.030 32.553 32.500 0.038 0.000 0.718 72 K HN 0.039 nan 8.250 nan 0.000 0.442 73 L N -0.071 121.151 121.223 -0.002 0.000 2.645 73 L HA 0.116 4.467 4.340 0.018 0.000 0.235 73 L C 1.222 178.085 176.870 -0.012 0.000 1.150 73 L CA 0.868 55.705 54.840 -0.004 0.000 0.911 73 L CB -0.072 41.986 42.059 -0.002 0.000 1.077 73 L HN 0.442 nan 8.230 nan 0.000 0.438 74 G N -1.756 107.032 108.800 -0.020 0.000 2.234 74 G HA2 -0.260 3.711 3.960 0.018 0.000 0.235 74 G HA3 -0.260 3.711 3.960 0.018 0.000 0.235 74 G C 0.404 175.283 174.900 -0.035 0.000 0.997 74 G CA 0.005 45.090 45.100 -0.024 0.000 0.623 74 G HN 0.098 nan 8.290 nan 0.000 0.514 75 V N 2.264 122.152 119.914 -0.042 0.000 2.599 75 V HA 0.414 4.545 4.120 0.018 0.000 0.300 75 V C 0.516 176.564 176.094 -0.077 0.000 1.034 75 V CA 0.231 62.499 62.300 -0.053 0.000 1.115 75 V CB 1.244 33.035 31.823 -0.053 0.000 0.934 75 V HN 0.279 nan 8.190 nan 0.000 0.485 76 K N 3.505 123.862 120.400 -0.072 0.000 2.281 76 K HA 0.488 4.819 4.320 0.018 0.000 0.242 76 K C -0.277 176.267 176.600 -0.093 0.000 0.971 76 K CA -1.041 55.196 56.287 -0.084 0.000 0.834 76 K CB 1.727 34.190 32.500 -0.063 0.000 1.181 76 K HN 0.519 nan 8.250 nan 0.000 0.435 77 K N 1.896 122.231 120.400 -0.108 0.000 2.451 77 K HA 0.063 4.394 4.320 0.018 0.000 0.280 77 K C 0.135 176.676 176.600 -0.098 0.000 1.020 77 K CA 0.219 56.437 56.287 -0.115 0.000 1.008 77 K CB 0.034 32.461 32.500 -0.122 0.000 0.917 77 K HN 0.509 nan 8.250 nan 0.000 0.478 78 L N 0.893 122.052 121.223 -0.106 0.000 3.730 78 L HA -0.241 4.110 4.340 0.018 0.000 0.410 78 L C 0.010 176.836 176.870 -0.074 0.000 1.234 78 L CA 0.132 54.911 54.840 -0.102 0.000 0.911 78 L CB -1.625 40.375 42.059 -0.098 0.000 1.942 78 L HN 0.754 nan 8.230 nan 0.000 0.860 79 M N 1.070 120.632 119.600 -0.064 0.000 2.274 79 M HA 0.383 4.874 4.480 0.018 0.000 0.344 79 M C 0.674 176.964 176.300 -0.017 0.000 1.161 79 M CA -0.246 55.034 55.300 -0.033 0.000 1.126 79 M CB 0.745 33.325 32.600 -0.033 0.000 1.522 79 M HN 0.147 nan 8.290 nan 0.000 0.461 80 N N 2.287 121.009 118.700 0.037 0.000 2.416 80 N HA -0.019 4.732 4.740 0.018 0.000 0.246 80 N C 0.945 176.486 175.510 0.052 0.000 1.260 80 N CA -0.126 52.982 53.050 0.097 0.000 0.897 80 N CB 0.646 39.224 38.487 0.153 0.000 1.110 80 N HN 0.538 nan 8.380 nan 0.000 0.439 81 V N 2.257 122.209 119.914 0.063 0.000 2.324 81 V HA -0.284 3.847 4.120 0.018 0.000 0.250 81 V C 2.392 178.507 176.094 0.036 0.000 1.060 81 V CA 1.811 64.135 62.300 0.040 0.000 1.042 81 V CB -0.427 31.425 31.823 0.049 0.000 0.650 81 V HN 0.609 nan 8.190 nan 0.000 0.450 82 R N -0.021 120.507 120.500 0.047 0.000 2.075 82 R HA -0.178 4.173 4.340 0.018 0.000 0.230 82 R C 2.141 178.453 176.300 0.020 0.000 1.140 82 R CA 2.241 58.359 56.100 0.031 0.000 0.928 82 R CB -0.610 29.708 30.300 0.030 0.000 0.834 82 R HN 0.516 nan 8.270 nan 0.000 0.429 83 D N 0.147 120.559 120.400 0.020 0.000 2.149 83 D HA -0.234 4.417 4.640 0.018 0.000 0.194 83 D C 1.697 177.999 176.300 0.004 0.000 1.001 83 D CA 1.799 55.805 54.000 0.010 0.000 0.849 83 D CB -0.306 40.500 40.800 0.010 0.000 0.939 83 D HN 0.382 nan 8.370 nan 0.000 0.449 84 A N 0.287 123.109 122.820 0.004 0.000 1.902 84 A HA -0.199 4.132 4.320 0.018 0.000 0.217 84 A C 1.998 179.581 177.584 -0.002 0.000 1.181 84 A CA 1.475 53.509 52.037 -0.004 0.000 0.623 84 A CB -0.248 18.748 19.000 -0.007 0.000 0.818 84 A HN 0.121 nan 8.150 nan 0.000 0.443 85 K N -0.688 119.715 120.400 0.005 0.000 2.323 85 K HA -0.029 4.302 4.320 0.018 0.000 0.197 85 K C 1.680 178.283 176.600 0.005 0.000 1.043 85 K CA 0.967 57.257 56.287 0.005 0.000 0.997 85 K CB 0.134 32.640 32.500 0.010 0.000 0.807 85 K HN 0.836 nan 8.250 nan 0.000 0.497 86 E N 0.419 120.622 120.200 0.005 0.000 2.489 86 E HA -0.087 4.274 4.350 0.018 0.000 0.193 86 E C 1.599 178.200 176.600 0.001 0.000 1.057 86 E CA 0.633 57.035 56.400 0.003 0.000 0.866 86 E CB 0.300 30.002 29.700 0.004 0.000 0.916 86 E HN -0.060 nan 8.360 nan 0.000 0.500 87 K N 0.106 120.506 120.400 -0.001 0.000 2.262 87 K HA 0.110 4.441 4.320 0.018 0.000 0.200 87 K C -0.458 176.140 176.600 -0.004 0.000 1.049 87 K CA 0.636 56.920 56.287 -0.004 0.000 0.979 87 K CB 0.740 33.235 32.500 -0.009 0.000 0.773 87 K HN 0.239 nan 8.250 nan 0.000 0.474 88 C N 0.847 120.145 119.300 -0.002 0.000 3.102 88 C HA 0.456 4.927 4.460 0.018 0.000 0.363 88 C C -2.495 172.496 174.990 0.002 0.000 1.048 88 C CA -1.649 57.368 59.018 -0.001 0.000 1.330 88 C CB 1.008 28.745 27.740 -0.004 0.000 1.771 88 C HN 0.224 nan 8.230 nan 0.000 0.526 89 P HA 0.007 nan 4.420 nan 0.000 0.236 89 P C 0.732 178.036 177.300 0.006 0.000 1.177 89 P CA 1.126 64.229 63.100 0.005 0.000 0.773 89 P CB 0.102 31.805 31.700 0.005 0.000 0.878 90 Q N -0.889 118.914 119.800 0.006 0.000 2.246 90 Q HA 0.190 4.541 4.340 0.018 0.000 0.202 90 Q C 0.282 176.287 176.000 0.008 0.000 0.883 90 Q CA -0.310 55.497 55.803 0.008 0.000 0.952 90 Q CB -0.287 28.456 28.738 0.008 0.000 1.078 90 Q HN 0.126 nan 8.270 nan 0.000 0.493 91 L N 1.661 122.887 121.223 0.006 0.000 2.477 91 L HA 0.076 4.427 4.340 0.018 0.000 0.272 91 L C -0.540 176.335 176.870 0.009 0.000 1.157 91 L CA -0.019 54.824 54.840 0.005 0.000 0.889 91 L CB 0.624 42.684 42.059 0.001 0.000 1.158 91 L HN -0.060 nan 8.230 nan 0.000 0.473 92 V N 7.197 127.118 119.914 0.011 0.000 2.508 92 V HA 0.198 4.329 4.120 0.018 0.000 0.281 92 V C 0.413 176.516 176.094 0.015 0.000 1.041 92 V CA -0.263 62.045 62.300 0.014 0.000 1.016 92 V CB 0.796 32.629 31.823 0.017 0.000 0.984 92 V HN 0.585 nan 8.190 nan 0.000 0.478 93 L N 6.196 127.429 121.223 0.017 0.000 2.322 93 L HA 0.744 5.095 4.340 0.018 0.000 0.281 93 L C -0.353 176.532 176.870 0.026 0.000 1.014 93 L CA -0.763 54.089 54.840 0.020 0.000 0.815 93 L CB 1.971 44.040 42.059 0.018 0.000 1.247 93 L HN 0.605 nan 8.230 nan 0.000 0.421 94 V N -0.375 119.560 119.914 0.035 0.000 2.769 94 V HA 0.492 4.623 4.120 0.018 0.000 0.312 94 V C -0.342 175.783 176.094 0.052 0.000 1.061 94 V CA -0.829 61.496 62.300 0.041 0.000 0.931 94 V CB 1.871 33.721 31.823 0.046 0.000 1.010 94 V HN 0.810 nan 8.190 nan 0.000 0.433 95 N N 2.416 121.143 118.700 0.045 0.000 2.470 95 N HA 0.289 5.040 4.740 0.018 0.000 0.268 95 N C 0.580 176.136 175.510 0.078 0.000 1.136 95 N CA 0.675 53.756 53.050 0.051 0.000 0.961 95 N CB 1.719 40.227 38.487 0.034 0.000 1.067 95 N HN 1.171 nan 8.380 nan 0.000 0.468 96 G N 2.853 111.722 108.800 0.115 0.000 4.044 96 G HA2 0.090 4.061 3.960 0.018 0.000 0.297 96 G HA3 0.090 4.061 3.960 0.018 0.000 0.297 96 G C 0.768 175.770 174.900 0.170 0.000 1.101 96 G CA -0.252 44.970 45.100 0.203 0.000 0.884 96 G HN 0.653 nan 8.290 nan 0.000 0.538 97 E N 0.075 120.327 120.200 0.086 0.000 2.158 97 E HA -0.046 4.315 4.350 0.018 0.000 0.191 97 E C 0.325 176.957 176.600 0.054 0.000 0.982 97 E CA 0.281 56.726 56.400 0.075 0.000 0.823 97 E CB 0.291 30.026 29.700 0.059 0.000 0.766 97 E HN 0.260 nan 8.360 nan 0.000 0.468 98 D N 0.491 120.889 120.400 -0.003 0.000 2.339 98 D HA 0.042 4.693 4.640 0.018 0.000 0.241 98 D C 0.406 176.613 176.300 -0.154 0.000 1.183 98 D CA 0.005 53.977 54.000 -0.047 0.000 0.859 98 D CB 0.951 41.706 40.800 -0.074 0.000 1.067 98 D HN 0.056 nan 8.370 nan 0.000 0.484 99 L N 3.119 124.314 121.223 -0.048 0.000 2.592 99 L HA 0.003 4.354 4.340 0.018 0.000 0.227 99 L C 2.029 178.844 176.870 -0.092 0.000 1.127 99 L CA -0.004 54.827 54.840 -0.015 0.000 0.884 99 L CB -0.145 42.101 42.059 0.312 0.000 1.065 99 L HN 0.361 nan 8.230 nan 0.000 0.457 100 T N -0.089 114.388 114.554 -0.128 0.000 2.624 100 T HA -0.195 4.166 4.350 0.018 0.000 0.268 100 T C 2.042 176.678 174.700 -0.106 0.000 1.041 100 T CA 1.343 63.404 62.100 -0.064 0.000 1.159 100 T CB -0.105 68.723 68.868 -0.065 0.000 0.863 100 T HN 0.283 nan 8.240 nan 0.000 0.434 101 R N 0.384 120.719 120.500 -0.274 0.000 2.092 101 R HA 0.018 4.369 4.340 0.018 0.000 0.231 101 R C 2.277 178.509 176.300 -0.113 0.000 1.119 101 R CA 1.200 57.167 56.100 -0.221 0.000 0.970 101 R CB -1.031 29.098 30.300 -0.285 0.000 0.864 101 R HN 0.631 nan 8.270 nan 0.000 0.440 102 Y N 0.628 120.885 120.300 -0.071 0.000 2.145 102 Y HA -0.133 4.429 4.550 0.019 0.000 0.286 102 Y C 2.806 178.818 175.900 0.187 0.000 1.145 102 Y CA 0.845 58.952 58.100 0.012 0.000 1.148 102 Y CB -0.295 38.135 38.460 -0.051 0.000 0.981 102 Y HN 0.022 nan 8.280 nan 0.000 0.507 103 R N 1.084 121.704 120.500 0.200 0.000 2.081 103 R HA -0.199 4.152 4.340 0.018 0.000 0.235 103 R C 1.848 178.158 176.300 0.017 0.000 1.131 103 R CA 1.977 57.972 56.100 -0.175 0.000 0.960 103 R CB -0.193 30.090 30.300 -0.029 0.000 0.856 103 R HN 0.432 nan 8.270 nan 0.000 0.436 104 E N -0.006 120.248 120.200 0.089 0.000 2.077 104 E HA -0.240 4.121 4.350 0.018 0.000 0.193 104 E C 1.907 178.592 176.600 0.142 0.000 0.989 104 E CA 1.662 58.131 56.400 0.115 0.000 0.800 104 E CB -0.126 29.612 29.700 0.063 0.000 0.746 104 E HN 0.218 nan 8.360 nan 0.000 0.452 105 M N 0.431 120.137 119.600 0.177 0.000 2.175 105 M HA -0.127 4.364 4.480 0.018 0.000 0.264 105 M C 2.253 178.698 176.300 0.243 0.000 1.063 105 M CA 1.246 56.690 55.300 0.240 0.000 1.119 105 M CB -0.160 32.625 32.600 0.308 0.000 1.377 105 M HN -0.040 nan 8.290 nan 0.000 0.415 106 S N -0.931 114.893 115.700 0.206 0.000 2.370 106 S HA -0.190 4.291 4.470 0.018 0.000 0.226 106 S C 1.877 176.297 174.600 -0.300 0.000 1.033 106 S CA 1.496 59.596 58.200 -0.165 0.000 1.011 106 S CB -0.474 62.463 63.200 -0.438 0.000 0.852 106 S HN 0.652 nan 8.310 nan 0.000 0.457 107 Y N 1.512 121.764 120.300 -0.080 0.000 2.242 107 Y HA 0.030 4.592 4.550 0.019 0.000 0.291 107 Y C 2.480 178.374 175.900 -0.010 0.000 1.137 107 Y CA 1.355 59.423 58.100 -0.052 0.000 1.181 107 Y CB -0.148 38.281 38.460 -0.052 0.000 0.989 107 Y HN 0.215 nan 8.280 nan 0.000 0.527 108 K N -0.393 120.088 120.400 0.136 0.000 2.074 108 K HA -0.197 4.134 4.320 0.018 0.000 0.209 108 K C 1.972 178.611 176.600 0.065 0.000 1.048 108 K CA 1.722 58.068 56.287 0.098 0.000 0.926 108 K CB -0.528 32.028 32.500 0.092 0.000 0.713 108 K HN 0.143 nan 8.250 nan 0.000 0.444 109 V N 1.050 120.980 119.914 0.026 0.000 2.307 109 V HA -0.229 3.902 4.120 0.018 0.000 0.245 109 V C 2.159 178.241 176.094 -0.020 0.000 1.045 109 V CA 2.087 64.381 62.300 -0.010 0.000 1.024 109 V CB -0.568 31.207 31.823 -0.079 0.000 0.651 109 V HN 0.402 nan 8.190 nan 0.000 0.449 110 T N -0.242 114.280 114.554 -0.054 0.000 2.684 110 T HA -0.248 4.113 4.350 0.018 0.000 0.267 110 T C 1.781 176.512 174.700 0.051 0.000 1.036 110 T CA 1.903 63.987 62.100 -0.026 0.000 1.148 110 T CB -0.286 68.541 68.868 -0.068 0.000 0.863 110 T HN 0.588 nan 8.240 nan 0.000 0.436 111 E N 0.592 120.842 120.200 0.083 0.000 2.106 111 E HA -0.029 4.332 4.350 0.018 0.000 0.192 111 E C 2.210 178.867 176.600 0.095 0.000 0.984 111 E CA 0.583 57.039 56.400 0.093 0.000 0.806 111 E CB -0.256 29.500 29.700 0.093 0.000 0.750 111 E HN 0.392 nan 8.360 nan 0.000 0.458 112 L N 0.856 122.138 121.223 0.099 0.000 2.046 112 L HA -0.184 4.167 4.340 0.018 0.000 0.208 112 L C 2.108 179.120 176.870 0.236 0.000 1.077 112 L CA 1.194 56.120 54.840 0.143 0.000 0.747 112 L CB -0.046 42.093 42.059 0.134 0.000 0.896 112 L HN 0.151 nan 8.230 nan 0.000 0.432 113 L N -0.513 120.808 121.223 0.164 0.000 2.201 113 L HA -0.163 4.188 4.340 0.018 0.000 0.212 113 L C 2.376 179.371 176.870 0.208 0.000 1.105 113 L CA 1.026 55.965 54.840 0.166 0.000 0.775 113 L CB -0.554 41.513 42.059 0.015 0.000 0.913 113 L HN 0.321 nan 8.230 nan 0.000 0.440 114 E N 0.111 120.397 120.200 0.144 0.000 2.204 114 E HA -0.253 4.108 4.350 0.018 0.000 0.194 114 E C 1.993 178.662 176.600 0.115 0.000 0.989 114 E CA 0.856 57.327 56.400 0.118 0.000 0.824 114 E CB 0.059 29.811 29.700 0.088 0.000 0.756 114 E HN 0.464 nan 8.360 nan 0.000 0.477 115 E N 0.134 120.404 120.200 0.117 0.000 2.106 115 E HA -0.181 4.180 4.350 0.018 0.000 0.192 115 E C 1.467 178.057 176.600 -0.017 0.000 0.984 115 E CA 0.793 57.211 56.400 0.030 0.000 0.806 115 E CB -0.006 29.683 29.700 -0.017 0.000 0.750 115 E HN 0.183 nan 8.360 nan 0.000 0.458 116 F N 0.366 120.326 119.950 0.016 0.000 2.146 116 F HA 0.051 4.590 4.527 0.020 0.000 0.298 116 F C 1.159 176.970 175.800 0.019 0.000 1.096 116 F CA 0.836 58.846 58.000 0.016 0.000 1.275 116 F CB 0.307 39.316 39.000 0.015 0.000 1.008 116 F HN -0.156 nan 8.300 nan 0.000 0.480 117 S N -1.189 114.640 115.700 0.214 0.000 2.563 117 S HA 0.259 4.740 4.470 0.018 0.000 0.279 117 S C -2.229 172.432 174.600 0.102 0.000 1.155 117 S CA -1.015 57.264 58.200 0.131 0.000 0.928 117 S CB 1.541 64.822 63.200 0.135 0.000 1.107 117 S HN -0.217 nan 8.310 nan 0.000 0.462 118 P HA 0.080 nan 4.420 nan 0.000 0.233 118 P C 0.034 177.372 177.300 0.064 0.000 1.167 118 P CA 0.410 63.548 63.100 0.064 0.000 0.770 118 P CB 0.013 31.742 31.700 0.048 0.000 0.837 119 V N 1.777 121.730 119.914 0.065 0.000 2.304 119 V HA 0.177 4.308 4.120 0.018 0.000 0.262 119 V C 0.154 176.292 176.094 0.074 0.000 1.061 119 V CA -0.342 61.994 62.300 0.060 0.000 0.872 119 V CB 1.224 33.076 31.823 0.049 0.000 1.077 119 V HN -0.207 nan 8.190 nan 0.000 0.480 120 V N 4.315 124.274 119.914 0.076 0.000 2.531 120 V HA 0.462 4.593 4.120 0.018 0.000 0.301 120 V C -0.235 175.915 176.094 0.093 0.000 1.034 120 V CA -0.702 61.650 62.300 0.086 0.000 0.865 120 V CB 2.192 34.057 31.823 0.070 0.000 0.995 120 V HN 0.870 nan 8.190 nan 0.000 0.424 121 E N 4.349 124.629 120.200 0.134 0.000 2.158 121 E HA 0.528 4.889 4.350 0.018 0.000 0.271 121 E C -0.470 176.229 176.600 0.164 0.000 0.911 121 E CA -0.769 55.721 56.400 0.149 0.000 0.767 121 E CB 1.245 31.047 29.700 0.171 0.000 1.120 121 E HN 0.577 nan 8.360 nan 0.000 0.405 122 R N 3.223 123.781 120.500 0.096 0.000 2.459 122 R HA 0.443 4.794 4.340 0.018 0.000 0.281 122 R C -0.501 175.861 176.300 0.103 0.000 1.050 122 R CA -0.500 55.625 56.100 0.042 0.000 1.055 122 R CB 0.939 31.225 30.300 -0.024 0.000 1.045 122 R HN 0.460 nan 8.270 nan 0.000 0.495 123 L N 2.702 123.969 121.223 0.074 0.000 2.415 123 L HA 0.353 4.704 4.340 0.018 0.000 0.268 123 L C 0.116 177.016 176.870 0.051 0.000 0.984 123 L CA 0.069 54.972 54.840 0.106 0.000 0.853 123 L CB 1.245 43.414 42.059 0.184 0.000 1.215 123 L HN 0.964 nan 8.230 nan 0.000 0.419 124 G N 3.016 111.859 108.800 0.072 0.000 2.641 124 G HA2 -0.340 3.631 3.960 0.018 0.000 0.254 124 G HA3 -0.340 3.631 3.960 0.018 0.000 0.254 124 G C 0.215 175.234 174.900 0.198 0.000 1.315 124 G CA 0.540 45.696 45.100 0.093 0.000 0.907 124 G HN 0.622 nan 8.290 nan 0.000 0.572 125 F N 0.755 120.643 119.950 -0.103 0.000 2.743 125 F HA 0.166 4.704 4.527 0.018 0.000 0.297 125 F C 2.083 177.618 175.800 -0.442 0.000 1.131 125 F CA 0.712 58.614 58.000 -0.162 0.000 1.426 125 F CB 0.429 39.502 39.000 0.121 0.000 1.116 125 F HN 0.542 nan 8.300 nan 0.000 0.583 126 D N -0.742 119.521 120.400 -0.228 0.000 2.582 126 D HA 0.067 4.718 4.640 0.018 0.000 0.246 126 D C -0.237 175.857 176.300 -0.345 0.000 1.334 126 D CA 0.075 53.783 54.000 -0.486 0.000 0.805 126 D CB -0.143 40.310 40.800 -0.578 0.000 1.087 126 D HN 0.215 nan 8.370 nan 0.000 0.499 127 E N 0.275 120.316 120.200 -0.264 0.000 2.238 127 E HA 0.467 4.828 4.350 0.018 0.000 0.267 127 E C -0.703 175.717 176.600 -0.300 0.000 0.887 127 E CA -0.794 55.403 56.400 -0.338 0.000 0.769 127 E CB 1.881 31.452 29.700 -0.214 0.000 1.187 127 E HN 0.055 nan 8.360 nan 0.000 0.416 128 N N 1.956 120.414 118.700 -0.404 0.000 2.235 128 N HA 0.383 5.134 4.740 0.018 0.000 0.293 128 N C -1.414 173.915 175.510 -0.301 0.000 1.083 128 N CA -0.487 52.423 53.050 -0.233 0.000 0.801 128 N CB 1.637 40.023 38.487 -0.167 0.000 1.559 128 N HN 0.224 nan 8.380 nan 0.000 0.472 129 F N 0.712 120.675 119.950 0.022 0.000 2.450 129 F HA 0.525 5.064 4.527 0.019 0.000 0.332 129 F C 0.296 176.106 175.800 0.017 0.000 1.093 129 F CA -0.716 57.316 58.000 0.053 0.000 1.003 129 F CB 1.609 40.653 39.000 0.072 0.000 1.151 129 F HN -0.019 nan 8.300 nan 0.000 0.474 130 V N 1.628 121.655 119.914 0.190 0.000 2.638 130 V HA 0.263 4.394 4.120 0.018 0.000 0.306 130 V C -0.956 175.203 176.094 0.110 0.000 1.052 130 V CA -0.942 61.426 62.300 0.114 0.000 0.885 130 V CB 1.901 33.756 31.823 0.052 0.000 0.999 130 V HN 0.612 nan 8.190 nan 0.000 0.424 131 D N 3.757 124.209 120.400 0.087 0.000 2.347 131 D HA 0.325 4.976 4.640 0.018 0.000 0.235 131 D C 0.491 176.828 176.300 0.062 0.000 1.149 131 D CA -0.077 53.964 54.000 0.067 0.000 0.850 131 D CB 1.554 42.383 40.800 0.048 0.000 1.061 131 D HN 0.516 nan 8.370 nan 0.000 0.487 132 L N 3.032 124.290 121.223 0.058 0.000 2.607 132 L HA 0.027 4.378 4.340 0.018 0.000 0.228 132 L C 2.022 178.922 176.870 0.050 0.000 1.123 132 L CA -0.017 54.857 54.840 0.057 0.000 0.890 132 L CB 0.042 42.130 42.059 0.050 0.000 1.103 132 L HN 0.334 nan 8.230 nan 0.000 0.468 133 T N -0.254 114.326 114.554 0.044 0.000 2.684 133 T HA -0.232 4.129 4.350 0.018 0.000 0.267 133 T C 1.704 176.425 174.700 0.036 0.000 1.036 133 T CA 1.578 63.700 62.100 0.037 0.000 1.148 133 T CB -0.028 68.858 68.868 0.031 0.000 0.863 133 T HN 0.371 nan 8.240 nan 0.000 0.436 134 E N 0.232 120.454 120.200 0.037 0.000 2.106 134 E HA -0.012 4.349 4.350 0.018 0.000 0.192 134 E C 2.181 178.804 176.600 0.038 0.000 0.984 134 E CA 0.701 57.121 56.400 0.034 0.000 0.806 134 E CB -0.167 29.552 29.700 0.033 0.000 0.750 134 E HN 0.412 nan 8.360 nan 0.000 0.458 135 M N 0.134 119.764 119.600 0.049 0.000 2.117 135 M HA -0.170 4.321 4.480 0.018 0.000 0.262 135 M C 2.121 178.451 176.300 0.050 0.000 1.065 135 M CA 1.150 56.484 55.300 0.057 0.000 1.114 135 M CB 0.154 32.802 32.600 0.081 0.000 1.361 135 M HN 0.030 nan 8.290 nan 0.000 0.408 136 V N 0.348 120.290 119.914 0.047 0.000 2.307 136 V HA -0.242 3.889 4.120 0.018 0.000 0.245 136 V C 2.309 178.424 176.094 0.035 0.000 1.045 136 V CA 1.717 64.042 62.300 0.042 0.000 1.024 136 V CB -0.740 31.106 31.823 0.040 0.000 0.651 136 V HN 0.444 nan 8.190 nan 0.000 0.449 137 E N 0.212 120.431 120.200 0.032 0.000 2.085 137 E HA -0.286 4.075 4.350 0.018 0.000 0.194 137 E C 2.242 178.856 176.600 0.025 0.000 0.994 137 E CA 1.707 58.123 56.400 0.027 0.000 0.801 137 E CB -0.255 29.460 29.700 0.024 0.000 0.743 137 E HN 0.616 nan 8.360 nan 0.000 0.453 138 K N 0.936 121.351 120.400 0.026 0.000 2.057 138 K HA -0.133 4.198 4.320 0.018 0.000 0.207 138 K C 2.166 178.780 176.600 0.023 0.000 1.049 138 K CA 1.093 57.394 56.287 0.023 0.000 0.931 138 K CB 0.011 32.525 32.500 0.024 0.000 0.714 138 K HN -0.049 nan 8.250 nan 0.000 0.440 139 R N 0.493 121.010 120.500 0.029 0.000 2.096 139 R HA -0.075 4.276 4.340 0.018 0.000 0.235 139 R C 2.444 178.758 176.300 0.024 0.000 1.127 139 R CA 1.340 57.456 56.100 0.028 0.000 0.968 139 R CB -0.324 29.997 30.300 0.035 0.000 0.861 139 R HN 0.273 nan 8.270 nan 0.000 0.440 140 L N 0.621 121.859 121.223 0.024 0.000 2.056 140 L HA -0.203 4.148 4.340 0.018 0.000 0.207 140 L C 2.380 179.261 176.870 0.017 0.000 1.078 140 L CA 1.434 56.287 54.840 0.021 0.000 0.749 140 L CB -0.346 41.727 42.059 0.023 0.000 0.901 140 L HN 0.272 nan 8.230 nan 0.000 0.433 141 Q N -0.816 118.994 119.800 0.017 0.000 2.226 141 Q HA -0.241 4.110 4.340 0.018 0.000 0.204 141 Q C 2.189 178.196 176.000 0.012 0.000 0.975 141 Q CA 1.044 56.855 55.803 0.014 0.000 0.866 141 Q CB 0.006 28.752 28.738 0.013 0.000 0.915 141 Q HN 0.345 nan 8.270 nan 0.000 0.440 142 Q N 0.298 120.106 119.800 0.013 0.000 2.170 142 Q HA -0.027 4.324 4.340 0.018 0.000 0.203 142 Q C 0.333 176.339 176.000 0.011 0.000 0.976 142 Q CA 0.948 56.758 55.803 0.012 0.000 0.858 142 Q CB -0.113 28.633 28.738 0.013 0.000 0.907 142 Q HN 0.334 nan 8.270 nan 0.000 0.433 143 L N 1.283 122.513 121.223 0.012 0.000 2.436 143 L HA 0.110 4.461 4.340 0.018 0.000 0.265 143 L C 0.564 177.440 176.870 0.010 0.000 1.168 143 L CA -0.694 54.153 54.840 0.011 0.000 0.815 143 L CB 0.271 42.338 42.059 0.013 0.000 1.109 143 L HN 0.031 nan 8.230 nan 0.000 0.462 144 Q N 0.524 120.329 119.800 0.008 0.000 2.312 144 Q HA 0.166 4.517 4.340 0.018 0.000 0.236 144 Q C 0.271 176.275 176.000 0.007 0.000 0.965 144 Q CA -0.240 55.567 55.803 0.007 0.000 0.894 144 Q CB 0.945 29.686 28.738 0.006 0.000 1.225 144 Q HN 0.576 nan 8.270 nan 0.000 0.478 145 S N 0.698 116.402 115.700 0.006 0.000 3.361 145 S HA 0.168 4.649 4.470 0.018 0.000 0.246 145 S C 0.592 175.195 174.600 0.005 0.000 1.237 145 S CA 0.534 58.738 58.200 0.006 0.000 1.240 145 S CB -1.004 62.198 63.200 0.005 0.000 1.154 145 S HN 0.711 nan 8.310 nan 0.000 0.461 146 D N 1.673 122.076 120.400 0.006 0.000 2.712 146 D HA 0.026 4.677 4.640 0.018 0.000 0.181 146 D C 1.256 177.560 176.300 0.006 0.000 1.434 146 D CA 0.118 54.121 54.000 0.005 0.000 1.446 146 D CB -0.420 40.383 40.800 0.004 0.000 1.609 146 D HN 0.523 nan 8.370 nan 0.000 0.340 147 E N 0.363 120.567 120.200 0.007 0.000 2.478 147 E HA 0.104 4.465 4.350 0.018 0.000 0.198 147 E C 1.854 178.460 176.600 0.010 0.000 1.046 147 E CA 0.371 56.776 56.400 0.008 0.000 0.870 147 E CB 0.260 29.965 29.700 0.008 0.000 0.818 147 E HN 0.424 nan 8.360 nan 0.000 0.527 148 L N 1.430 122.659 121.223 0.011 0.000 2.275 148 L HA -0.083 4.268 4.340 0.018 0.000 0.215 148 L C 1.849 178.728 176.870 0.014 0.000 1.119 148 L CA 1.248 56.096 54.840 0.013 0.000 0.790 148 L CB 0.007 42.073 42.059 0.013 0.000 0.919 148 L HN 0.013 nan 8.230 nan 0.000 0.443 149 S N -1.087 114.620 115.700 0.011 0.000 2.528 149 S HA 0.163 4.644 4.470 0.018 0.000 0.219 149 S C 1.714 176.320 174.600 0.010 0.000 0.985 149 S CA 0.492 58.699 58.200 0.011 0.000 0.914 149 S CB 0.013 63.218 63.200 0.008 0.000 0.776 149 S HN 0.444 nan 8.310 nan 0.000 0.526 150 A N 1.132 123.958 122.820 0.009 0.000 2.275 150 A HA 0.430 4.761 4.320 0.018 0.000 0.212 150 A C 0.709 178.297 177.584 0.008 0.000 1.201 150 A CA -0.227 51.814 52.037 0.007 0.000 0.843 150 A CB -0.135 18.869 19.000 0.005 0.000 0.873 150 A HN 0.259 nan 8.150 nan 0.000 0.492 151 V N 2.362 122.283 119.914 0.012 0.000 2.599 151 V HA 0.289 4.420 4.120 0.018 0.000 0.300 151 V C 0.803 176.903 176.094 0.011 0.000 1.034 151 V CA 1.039 63.347 62.300 0.014 0.000 1.115 151 V CB 0.362 32.197 31.823 0.021 0.000 0.934 151 V HN 0.647 nan 8.190 nan 0.000 0.485 152 T N 2.004 116.560 114.554 0.004 0.000 2.906 152 T HA 0.619 4.981 4.350 0.018 0.000 0.295 152 T C -0.536 174.157 174.700 -0.011 0.000 1.075 152 T CA -0.746 61.352 62.100 -0.004 0.000 1.005 152 T CB 1.712 70.573 68.868 -0.012 0.000 1.136 152 T HN 0.432 nan 8.240 nan 0.000 0.498 153 V N 1.278 121.179 119.914 -0.021 0.000 2.881 153 V HA 0.602 4.733 4.120 0.018 0.000 0.303 153 V C 0.252 176.318 176.094 -0.047 0.000 1.070 153 V CA -0.085 62.196 62.300 -0.031 0.000 1.074 153 V CB 1.538 33.337 31.823 -0.040 0.000 1.012 153 V HN 1.149 nan 8.190 nan 0.000 0.482 154 S N 4.405 120.075 115.700 -0.049 0.000 2.456 154 S HA 0.734 5.215 4.470 0.018 0.000 0.316 154 S C 0.073 174.612 174.600 -0.102 0.000 1.089 154 S CA 0.489 58.648 58.200 -0.070 0.000 1.101 154 S CB 0.193 63.365 63.200 -0.048 0.000 0.995 154 S HN 2.266 nan 8.310 nan 0.000 0.468 155 G N 4.214 112.910 108.800 -0.172 0.000 2.584 155 G HA2 -0.149 3.822 3.960 0.018 0.000 0.229 155 G HA3 -0.149 3.822 3.960 0.018 0.000 0.229 155 G C -0.749 173.951 174.900 -0.333 0.000 1.320 155 G CA -0.585 44.343 45.100 -0.287 0.000 0.891 155 G HN 0.898 nan 8.290 nan 0.000 0.573 156 H N -0.726 118.238 119.070 -0.178 0.000 2.562 156 H HA 0.451 5.006 4.556 -0.002 0.000 0.352 156 H C 0.120 175.413 175.328 -0.059 0.000 1.125 156 H CA 0.263 56.181 56.048 -0.217 0.000 1.379 156 H CB 1.337 30.804 29.762 -0.491 0.000 1.464 156 H HN 0.401 nan 8.280 nan 0.000 0.563 157 V N 3.863 123.826 119.914 0.081 0.000 2.370 157 V HA -0.017 4.114 4.120 0.018 0.000 0.279 157 V C -0.006 176.176 176.094 0.146 0.000 1.029 157 V CA -0.745 61.606 62.300 0.086 0.000 0.870 157 V CB 0.387 32.217 31.823 0.010 0.000 0.984 157 V HN 0.626 nan 8.190 nan 0.000 0.451 158 Y N 5.988 126.342 120.300 0.089 0.000 2.811 158 Y HA -0.076 4.488 4.550 0.023 0.000 0.334 158 Y C 1.371 177.277 175.900 0.010 0.000 1.247 158 Y CA 1.435 59.589 58.100 0.091 0.000 1.526 158 Y CB 0.069 38.565 38.460 0.060 0.000 1.284 158 Y HN 0.918 nan 8.280 nan 0.000 0.586 159 N N 2.994 121.174 118.700 -0.867 0.000 2.708 159 N HA -0.359 4.392 4.740 0.018 0.000 0.251 159 N C 0.046 175.365 175.510 -0.317 0.000 1.123 159 N CA 1.509 54.108 53.050 -0.752 0.000 0.739 159 N CB -1.623 36.306 38.487 -0.931 0.000 1.113 159 N HN 0.861 nan 8.380 nan 0.000 0.561 160 N N -0.713 117.893 118.700 -0.156 0.000 2.725 160 N HA -0.282 4.469 4.740 0.018 0.000 0.249 160 N C -0.543 174.927 175.510 -0.067 0.000 1.103 160 N CA 1.436 54.444 53.050 -0.071 0.000 0.707 160 N CB -0.831 37.624 38.487 -0.054 0.000 1.043 160 N HN 0.753 nan 8.380 nan 0.000 0.553 161 Q N 0.130 119.889 119.800 -0.069 0.000 2.352 161 Q HA 0.241 4.592 4.340 0.018 0.000 0.260 161 Q C -0.508 175.480 176.000 -0.021 0.000 0.976 161 Q CA -0.058 55.719 55.803 -0.043 0.000 0.881 161 Q CB 0.531 29.250 28.738 -0.032 0.000 1.235 161 Q HN 0.417 nan 8.270 nan 0.000 0.419 162 S N 3.265 118.970 115.700 0.008 0.000 2.562 162 S HA 0.199 4.680 4.470 0.018 0.000 0.281 162 S C 0.132 174.770 174.600 0.064 0.000 1.333 162 S CA -0.318 57.900 58.200 0.030 0.000 1.052 162 S CB 0.300 63.527 63.200 0.044 0.000 0.884 162 S HN 0.460 nan 8.310 nan 0.000 0.506 163 I N 3.191 123.801 120.570 0.066 0.000 2.472 163 I HA 0.229 4.410 4.170 0.018 0.000 0.290 163 I C 0.430 176.682 176.117 0.225 0.000 1.016 163 I CA -0.374 61.012 61.300 0.143 0.000 1.348 163 I CB 0.719 38.759 38.000 0.066 0.000 1.417 163 I HN 0.454 nan 8.210 nan 0.000 0.521 164 N N 6.067 125.006 118.700 0.399 0.000 2.479 164 N HA 0.287 5.038 4.740 0.018 0.000 0.261 164 N C 0.220 175.771 175.510 0.068 0.000 0.979 164 N CA -0.347 52.766 53.050 0.104 0.000 0.930 164 N CB 1.419 39.860 38.487 -0.076 0.000 1.172 164 N HN 0.573 nan 8.380 nan 0.000 0.499 165 L N 3.033 124.287 121.223 0.053 0.000 2.465 165 L HA 0.047 4.398 4.340 0.018 0.000 0.224 165 L C 1.596 178.474 176.870 0.013 0.000 1.145 165 L CA 0.721 55.586 54.840 0.043 0.000 0.834 165 L CB 0.057 42.136 42.059 0.032 0.000 0.944 165 L HN 0.527 nan 8.230 nan 0.000 0.451 166 L N -1.214 120.000 121.223 -0.014 0.000 2.592 166 L HA 0.081 4.432 4.340 0.018 0.000 0.227 166 L C 0.529 177.367 176.870 -0.054 0.000 1.127 166 L CA -0.012 54.812 54.840 -0.026 0.000 0.884 166 L CB -0.117 41.927 42.059 -0.026 0.000 1.065 166 L HN 0.123 nan 8.230 nan 0.000 0.457 167 D N 0.639 120.980 120.400 -0.099 0.000 2.347 167 D HA 0.015 4.666 4.640 0.018 0.000 0.235 167 D C 0.941 177.210 176.300 -0.052 0.000 1.149 167 D CA 0.061 53.965 54.000 -0.161 0.000 0.850 167 D CB 2.338 42.848 40.800 -0.483 0.000 1.061 167 D HN -0.161 nan 8.370 nan 0.000 0.487 168 V N 5.339 125.239 119.914 -0.024 0.000 2.720 168 V HA -0.199 3.932 4.120 0.018 0.000 0.256 168 V C 2.007 178.130 176.094 0.047 0.000 1.082 168 V CA 1.535 63.844 62.300 0.015 0.000 1.101 168 V CB -0.228 31.601 31.823 0.009 0.000 0.693 168 V HN 0.603 nan 8.190 nan 0.000 0.479 169 L N -1.048 120.210 121.223 0.059 0.000 2.109 169 L HA -0.058 4.293 4.340 0.018 0.000 0.207 169 L C 2.567 179.559 176.870 0.203 0.000 1.086 169 L CA 1.270 56.178 54.840 0.114 0.000 0.760 169 L CB -0.836 41.294 42.059 0.118 0.000 0.910 169 L HN 0.353 nan 8.230 nan 0.000 0.437 170 H N 0.028 119.111 119.070 0.021 0.000 2.293 170 H HA -0.121 4.447 4.556 0.020 0.000 0.300 170 H C 2.290 177.630 175.328 0.020 0.000 1.082 170 H CA 1.290 57.352 56.048 0.023 0.000 1.308 170 H CB -0.189 29.585 29.762 0.020 0.000 1.375 170 H HN 0.060 nan 8.280 nan 0.000 0.495 171 I N 0.773 121.436 120.570 0.155 0.000 2.151 171 I HA -0.274 3.907 4.170 0.018 0.000 0.243 171 I C 2.327 178.482 176.117 0.062 0.000 1.080 171 I CA 1.335 62.685 61.300 0.084 0.000 1.339 171 I CB -0.815 37.219 38.000 0.057 0.000 1.039 171 I HN 0.229 nan 8.210 nan 0.000 0.409 172 R N 0.342 120.880 120.500 0.063 0.000 2.081 172 R HA -0.129 4.222 4.340 0.018 0.000 0.235 172 R C 2.383 178.710 176.300 0.045 0.000 1.131 172 R CA 1.146 57.276 56.100 0.050 0.000 0.960 172 R CB -0.363 29.965 30.300 0.048 0.000 0.856 172 R HN 0.313 nan 8.270 nan 0.000 0.436 173 L N 0.388 121.641 121.223 0.049 0.000 2.093 173 L HA -0.166 4.185 4.340 0.018 0.000 0.208 173 L C 2.272 179.154 176.870 0.021 0.000 1.085 173 L CA 1.054 55.913 54.840 0.033 0.000 0.755 173 L CB -0.397 41.676 42.059 0.022 0.000 0.904 173 L HN 0.201 nan 8.230 nan 0.000 0.435 174 L N -1.066 120.172 121.223 0.024 0.000 2.056 174 L HA -0.181 4.170 4.340 0.018 0.000 0.207 174 L C 2.567 179.446 176.870 0.016 0.000 1.078 174 L CA 0.847 55.696 54.840 0.014 0.000 0.749 174 L CB -0.561 41.509 42.059 0.018 0.000 0.901 174 L HN 0.065 nan 8.230 nan 0.000 0.433 175 V N 0.416 120.345 119.914 0.025 0.000 2.332 175 V HA -0.235 3.896 4.120 0.018 0.000 0.248 175 V C 2.675 178.784 176.094 0.026 0.000 1.055 175 V CA 2.014 64.331 62.300 0.027 0.000 1.038 175 V CB -1.304 30.539 31.823 0.032 0.000 0.651 175 V HN 0.588 nan 8.190 nan 0.000 0.450 176 G N 0.295 109.111 108.800 0.026 0.000 2.469 176 G HA2 -0.341 3.630 3.960 0.018 0.000 0.219 176 G HA3 -0.341 3.630 3.960 0.018 0.000 0.219 176 G C 1.871 176.776 174.900 0.008 0.000 1.150 176 G CA 1.607 46.720 45.100 0.022 0.000 0.763 176 G HN 0.667 nan 8.290 nan 0.000 0.561 177 S N -0.003 115.700 115.700 0.005 0.000 2.402 177 S HA -0.095 4.386 4.470 0.018 0.000 0.229 177 S C 2.205 176.797 174.600 -0.014 0.000 1.021 177 S CA 1.519 59.715 58.200 -0.007 0.000 0.974 177 S CB -0.329 62.865 63.200 -0.009 0.000 0.800 177 S HN 0.562 nan 8.310 nan 0.000 0.484 178 Q N 0.355 120.153 119.800 -0.002 0.000 2.079 178 Q HA 0.014 4.365 4.340 0.018 0.000 0.200 178 Q C 2.067 178.073 176.000 0.010 0.000 0.974 178 Q CA 1.301 57.106 55.803 0.003 0.000 0.840 178 Q CB -0.342 28.405 28.738 0.016 0.000 0.898 178 Q HN 0.467 nan 8.270 nan 0.000 0.430 179 I N 0.981 121.561 120.570 0.016 0.000 2.208 179 I HA -0.237 3.944 4.170 0.018 0.000 0.245 179 I C 2.309 178.373 176.117 -0.090 0.000 1.097 179 I CA 1.416 62.725 61.300 0.015 0.000 1.363 179 I CB -1.670 36.349 38.000 0.030 0.000 1.051 179 I HN 0.127 nan 8.210 nan 0.000 0.413 180 A N 0.697 123.467 122.820 -0.084 0.000 1.933 180 A HA -0.071 4.260 4.320 0.018 0.000 0.218 180 A C 2.566 180.080 177.584 -0.116 0.000 1.175 180 A CA 1.849 53.811 52.037 -0.125 0.000 0.628 180 A CB -0.791 18.164 19.000 -0.076 0.000 0.814 180 A HN 0.406 nan 8.150 nan 0.000 0.444 181 A N -0.032 122.747 122.820 -0.067 0.000 1.902 181 A HA -0.184 4.147 4.320 0.018 0.000 0.217 181 A C 1.894 179.458 177.584 -0.033 0.000 1.181 181 A CA 1.686 53.693 52.037 -0.049 0.000 0.623 181 A CB -0.545 18.434 19.000 -0.035 0.000 0.818 181 A HN 0.636 nan 8.150 nan 0.000 0.443 182 E N -0.651 119.543 120.200 -0.011 0.000 2.077 182 E HA -0.200 4.161 4.350 0.018 0.000 0.193 182 E C 2.081 178.681 176.600 0.001 0.000 0.989 182 E CA 1.536 57.979 56.400 0.073 0.000 0.800 182 E CB -0.290 29.538 29.700 0.213 0.000 0.746 182 E HN 0.665 nan 8.360 nan 0.000 0.452 183 M N 0.106 119.504 119.600 -0.336 0.000 2.117 183 M HA -0.161 4.330 4.480 0.018 0.000 0.262 183 M C 2.295 178.493 176.300 -0.171 0.000 1.065 183 M CA 1.494 56.463 55.300 -0.550 0.000 1.114 183 M CB -0.133 32.048 32.600 -0.698 0.000 1.361 183 M HN -0.005 nan 8.290 nan 0.000 0.408 184 R N -0.300 120.133 120.500 -0.111 0.000 2.090 184 R HA -0.083 4.268 4.340 0.018 0.000 0.228 184 R C 2.136 178.461 176.300 0.041 0.000 1.110 184 R CA 0.838 56.915 56.100 -0.039 0.000 0.973 184 R CB -0.274 29.997 30.300 -0.049 0.000 0.869 184 R HN 0.376 nan 8.270 nan 0.000 0.440 185 E N 0.838 121.068 120.200 0.049 0.000 2.051 185 E HA -0.156 4.205 4.350 0.018 0.000 0.192 185 E C 1.981 178.670 176.600 0.147 0.000 0.991 185 E CA 1.437 57.901 56.400 0.106 0.000 0.799 185 E CB -0.124 29.629 29.700 0.089 0.000 0.748 185 E HN 0.288 nan 8.360 nan 0.000 0.449 186 A N 0.820 123.728 122.820 0.146 0.000 1.902 186 A HA -0.164 4.167 4.320 0.018 0.000 0.217 186 A C 2.291 179.951 177.584 0.126 0.000 1.181 186 A CA 1.612 53.748 52.037 0.165 0.000 0.623 186 A CB -0.506 18.668 19.000 0.290 0.000 0.818 186 A HN 0.193 nan 8.150 nan 0.000 0.443 187 M N -2.389 117.277 119.600 0.110 0.000 2.117 187 M HA -0.149 4.342 4.480 0.018 0.000 0.262 187 M C 2.234 178.602 176.300 0.114 0.000 1.065 187 M CA 1.871 57.227 55.300 0.093 0.000 1.114 187 M CB -0.397 32.243 32.600 0.067 0.000 1.361 187 M HN 0.626 nan 8.290 nan 0.000 0.408 188 Y N 1.348 121.666 120.300 0.030 0.000 2.163 188 Y HA -0.190 4.375 4.550 0.024 0.000 0.288 188 Y C 2.156 178.077 175.900 0.034 0.000 1.136 188 Y CA 1.636 59.753 58.100 0.029 0.000 1.147 188 Y CB -0.350 38.120 38.460 0.017 0.000 0.987 188 Y HN 0.240 nan 8.280 nan 0.000 0.509 189 N N 0.071 118.762 118.700 -0.014 0.000 2.188 189 N HA -0.147 4.605 4.740 0.018 0.000 0.184 189 N C 1.623 177.079 175.510 -0.091 0.000 1.018 189 N CA 1.696 54.698 53.050 -0.080 0.000 0.858 189 N CB -0.289 38.220 38.487 0.036 0.000 0.989 189 N HN 0.598 nan 8.380 nan 0.000 0.426 190 Q N -0.416 119.365 119.800 -0.032 0.000 2.339 190 Q HA 0.214 4.565 4.340 0.018 0.000 0.205 190 Q C 1.344 177.327 176.000 -0.028 0.000 0.925 190 Q CA 0.553 56.346 55.803 -0.017 0.000 0.898 190 Q CB 0.571 29.325 28.738 0.025 0.000 1.013 190 Q HN 0.299 nan 8.270 nan 0.000 0.504 191 L N -1.845 119.359 121.223 -0.032 0.000 2.920 191 L HA 0.360 4.711 4.340 0.018 0.000 0.257 191 L C 0.932 177.779 176.870 -0.037 0.000 1.150 191 L CA 0.305 55.142 54.840 -0.005 0.000 0.959 191 L CB 0.875 42.965 42.059 0.050 0.000 1.321 191 L HN 0.322 nan 8.230 nan 0.000 0.555 192 G N 1.281 109.990 108.800 -0.153 0.000 2.159 192 G HA2 -0.257 3.714 3.960 0.018 0.000 0.256 192 G HA3 -0.257 3.714 3.960 0.018 0.000 0.256 192 G C 0.010 174.923 174.900 0.022 0.000 0.977 192 G CA -0.011 44.961 45.100 -0.213 0.000 0.652 192 G HN 0.192 nan 8.290 nan 0.000 0.531 193 L N 1.551 122.851 121.223 0.129 0.000 2.317 193 L HA 0.679 5.030 4.340 0.018 0.000 0.281 193 L C 0.976 178.014 176.870 0.279 0.000 1.024 193 L CA -0.411 54.562 54.840 0.222 0.000 0.810 193 L CB 1.922 44.097 42.059 0.194 0.000 1.240 193 L HN 0.315 nan 8.230 nan 0.000 0.427 194 T N -0.640 114.044 114.554 0.216 0.000 2.934 194 T HA 0.881 5.242 4.350 0.018 0.000 0.283 194 T C 0.011 174.746 174.700 0.058 0.000 1.005 194 T CA -0.556 61.605 62.100 0.102 0.000 1.041 194 T CB 2.113 70.988 68.868 0.013 0.000 1.042 194 T HN 0.811 nan 8.240 nan 0.000 0.505 195 G N -0.744 108.057 108.800 0.002 0.000 2.576 195 G HA2 0.514 4.485 3.960 0.018 0.000 0.290 195 G HA3 0.514 4.485 3.960 0.018 0.000 0.290 195 G C -1.228 173.645 174.900 -0.045 0.000 1.442 195 G CA -0.774 44.313 45.100 -0.022 0.000 0.792 195 G HN 1.006 nan 8.290 nan 0.000 0.491 196 C N -0.200 119.069 119.300 -0.051 0.000 2.358 196 C HA 0.962 5.433 4.460 0.018 0.000 0.354 196 C C 0.812 175.761 174.990 -0.068 0.000 1.183 196 C CA 0.278 59.277 59.018 -0.032 0.000 2.150 196 C CB 0.782 28.523 27.740 0.002 0.000 2.361 196 C HN 1.157 nan 8.230 nan 0.000 0.535 197 A N 0.793 123.594 122.820 -0.032 0.000 2.475 197 A HA 0.901 5.232 4.320 0.018 0.000 0.301 197 A C -0.497 177.103 177.584 0.027 0.000 1.059 197 A CA -0.240 51.771 52.037 -0.042 0.000 0.710 197 A CB 1.323 20.284 19.000 -0.065 0.000 1.288 197 A HN 1.264 nan 8.150 nan 0.000 0.408 198 G N -0.062 108.769 108.800 0.050 0.000 2.643 198 G HA2 0.574 4.545 3.960 0.018 0.000 0.305 198 G HA3 0.574 4.545 3.960 0.018 0.000 0.305 198 G C -1.435 173.507 174.900 0.069 0.000 1.387 198 G CA -0.396 44.751 45.100 0.079 0.000 0.982 198 G HN 0.908 nan 8.290 nan 0.000 0.501 199 V N 1.122 121.069 119.914 0.055 0.000 2.448 199 V HA 0.892 5.023 4.120 0.018 0.000 0.295 199 V C 0.363 176.482 176.094 0.042 0.000 1.025 199 V CA 0.020 62.348 62.300 0.048 0.000 0.859 199 V CB 0.839 32.681 31.823 0.032 0.000 0.988 199 V HN 1.307 nan 8.190 nan 0.000 0.431 200 A N 3.203 126.050 122.820 0.046 0.000 2.515 200 A HA 0.691 5.022 4.320 0.018 0.000 0.299 200 A C 0.539 178.144 177.584 0.036 0.000 1.179 200 A CA 0.242 52.298 52.037 0.031 0.000 0.656 200 A CB 1.084 20.093 19.000 0.016 0.000 1.306 200 A HN 1.054 nan 8.150 nan 0.000 0.459 201 S N -0.240 115.476 115.700 0.027 0.000 2.558 201 S HA 0.143 4.624 4.470 0.018 0.000 0.217 201 S C 0.398 175.008 174.600 0.017 0.000 0.975 201 S CA 0.607 58.822 58.200 0.026 0.000 0.912 201 S CB -0.835 62.382 63.200 0.027 0.000 0.776 201 S HN 1.091 nan 8.310 nan 0.000 0.526 202 N N -0.515 118.193 118.700 0.012 0.000 2.934 202 N HA 0.290 5.041 4.740 0.018 0.000 0.253 202 N C -0.288 175.219 175.510 -0.006 0.000 1.466 202 N CA -0.979 52.067 53.050 -0.008 0.000 0.858 202 N CB 0.940 39.413 38.487 -0.023 0.000 1.459 202 N HN -0.194 nan 8.380 nan 0.000 0.532 203 K N 0.092 120.448 120.400 -0.073 0.000 2.057 203 K HA -0.018 4.313 4.320 0.018 0.000 0.206 203 K C 1.854 178.447 176.600 -0.013 0.000 1.050 203 K CA 0.817 57.037 56.287 -0.112 0.000 0.935 203 K CB -0.296 31.865 32.500 -0.565 0.000 0.715 203 K HN 0.423 nan 8.250 nan 0.000 0.439 204 L N 1.062 122.245 121.223 -0.066 0.000 1.978 204 L HA -0.265 4.086 4.340 0.018 0.000 0.218 204 L C 2.151 178.995 176.870 -0.044 0.000 1.075 204 L CA 1.481 56.291 54.840 -0.051 0.000 0.767 204 L CB -0.227 41.800 42.059 -0.054 0.000 0.890 204 L HN 0.173 nan 8.230 nan 0.000 0.434 205 L N -0.130 121.071 121.223 -0.036 0.000 2.056 205 L HA -0.110 4.241 4.340 0.018 0.000 0.207 205 L C 2.913 179.760 176.870 -0.037 0.000 1.078 205 L CA 1.965 56.774 54.840 -0.052 0.000 0.749 205 L CB -1.898 40.138 42.059 -0.040 0.000 0.901 205 L HN 0.298 nan 8.230 nan 0.000 0.433 206 A N -0.437 122.396 122.820 0.022 0.000 1.908 206 A HA -0.283 4.048 4.320 0.018 0.000 0.218 206 A C 2.471 180.061 177.584 0.009 0.000 1.181 206 A CA 2.161 54.240 52.037 0.070 0.000 0.627 206 A CB -0.478 18.634 19.000 0.187 0.000 0.818 206 A HN 0.424 nan 8.150 nan 0.000 0.445 207 K N -0.447 119.894 120.400 -0.098 0.000 2.103 207 K HA 0.061 4.392 4.320 0.018 0.000 0.204 207 K C 1.801 178.283 176.600 -0.198 0.000 1.052 207 K CA 0.945 56.962 56.287 -0.451 0.000 0.945 207 K CB -0.255 31.975 32.500 -0.449 0.000 0.722 207 K HN 0.457 nan 8.250 nan 0.000 0.443 208 L N 0.369 121.519 121.223 -0.122 0.000 2.109 208 L HA -0.101 4.250 4.340 0.018 0.000 0.207 208 L C 2.323 179.138 176.870 -0.092 0.000 1.086 208 L CA 0.515 55.294 54.840 -0.102 0.000 0.760 208 L CB -0.204 41.783 42.059 -0.119 0.000 0.910 208 L HN 0.077 nan 8.230 nan 0.000 0.437 209 V N -0.453 119.409 119.914 -0.087 0.000 2.871 209 V HA -0.168 3.963 4.120 0.018 0.000 0.256 209 V C 2.569 178.687 176.094 0.040 0.000 1.082 209 V CA 1.589 63.848 62.300 -0.068 0.000 1.105 209 V CB 0.109 31.882 31.823 -0.085 0.000 0.713 209 V HN 0.634 nan 8.190 nan 0.000 0.473 210 S N 0.086 115.826 115.700 0.067 0.000 2.419 210 S HA -0.055 4.426 4.470 0.018 0.000 0.233 210 S C 1.906 176.563 174.600 0.095 0.000 1.016 210 S CA 1.240 59.508 58.200 0.114 0.000 0.974 210 S CB -0.627 62.702 63.200 0.215 0.000 0.786 210 S HN 0.601 nan 8.310 nan 0.000 0.492 211 G N 0.600 109.440 108.800 0.065 0.000 2.920 211 G HA2 0.170 4.141 3.960 0.018 0.000 0.208 211 G HA3 0.170 4.141 3.960 0.018 0.000 0.208 211 G C 1.156 176.063 174.900 0.011 0.000 1.159 211 G CA 0.396 45.522 45.100 0.043 0.000 0.784 211 G HN 0.455 nan 8.290 nan 0.000 0.535 212 V N -0.189 119.734 119.914 0.015 0.000 2.427 212 V HA 0.129 4.261 4.120 0.018 0.000 0.248 212 V C 0.493 176.374 176.094 -0.354 0.000 1.051 212 V CA 0.965 63.198 62.300 -0.112 0.000 1.048 212 V CB -0.447 31.389 31.823 0.021 0.000 0.666 212 V HN 0.250 nan 8.190 nan 0.000 0.456 213 F N 0.327 120.246 119.950 -0.050 0.000 2.445 213 F HA 0.598 5.129 4.527 0.007 0.000 0.348 213 F C 0.117 175.885 175.800 -0.052 0.000 1.125 213 F CA -0.556 57.371 58.000 -0.121 0.000 0.983 213 F CB 1.266 40.062 39.000 -0.339 0.000 1.198 213 F HN -0.148 nan 8.300 nan 0.000 0.436 214 K N 3.574 124.029 120.400 0.091 0.000 2.443 214 K HA 0.593 4.924 4.320 0.018 0.000 0.251 214 K C -2.634 173.932 176.600 -0.057 0.000 0.972 214 K CA -1.909 54.392 56.287 0.023 0.000 0.833 214 K CB 2.243 34.787 32.500 0.073 0.000 1.317 214 K HN 0.233 nan 8.250 nan 0.000 0.441 215 P HA 0.172 nan 4.420 nan 0.000 0.278 215 P C -0.675 176.502 177.300 -0.204 0.000 1.266 215 P CA -0.361 62.485 63.100 -0.424 0.000 0.807 215 P CB 0.365 31.421 31.700 -1.074 0.000 1.094 216 N N -0.675 117.936 118.700 -0.148 0.000 2.727 216 N HA -0.185 4.566 4.740 0.018 0.000 0.251 216 N C -0.925 174.553 175.510 -0.052 0.000 1.040 216 N CA 1.043 54.033 53.050 -0.101 0.000 0.712 216 N CB -1.149 37.254 38.487 -0.139 0.000 0.912 216 N HN 0.557 nan 8.380 nan 0.000 0.545 217 Q N -0.810 118.993 119.800 0.004 0.000 2.693 217 Q HA 0.509 4.860 4.340 0.018 0.000 0.306 217 Q C -1.022 175.028 176.000 0.084 0.000 0.969 217 Q CA -0.921 54.919 55.803 0.062 0.000 0.757 217 Q CB 1.736 30.581 28.738 0.179 0.000 1.494 217 Q HN 0.456 nan 8.270 nan 0.000 0.459 218 Q N -0.564 119.308 119.800 0.120 0.000 2.456 218 Q HA 0.805 5.156 4.340 0.018 0.000 0.284 218 Q C -1.397 174.712 176.000 0.182 0.000 1.061 218 Q CA -0.835 55.034 55.803 0.110 0.000 0.799 218 Q CB 2.544 31.297 28.738 0.027 0.000 1.445 218 Q HN 0.475 nan 8.270 nan 0.000 0.411 219 T N 0.605 115.260 114.554 0.169 0.000 2.916 219 T HA 0.508 4.869 4.350 0.018 0.000 0.305 219 T C -1.537 173.246 174.700 0.138 0.000 1.119 219 T CA -0.673 61.559 62.100 0.219 0.000 1.008 219 T CB 1.994 71.063 68.868 0.336 0.000 1.129 219 T HN 0.499 nan 8.240 nan 0.000 0.480 220 V N 3.313 123.302 119.914 0.126 0.000 2.555 220 V HA 0.768 4.899 4.120 0.018 0.000 0.302 220 V C -1.233 174.919 176.094 0.098 0.000 1.038 220 V CA -0.998 61.349 62.300 0.078 0.000 0.887 220 V CB 1.548 33.391 31.823 0.034 0.000 0.991 220 V HN 0.778 nan 8.190 nan 0.000 0.434 221 L N 7.537 128.796 121.223 0.060 0.000 2.265 221 L HA 0.580 4.931 4.340 0.018 0.000 0.289 221 L C -0.549 176.333 176.870 0.020 0.000 1.033 221 L CA 0.188 55.059 54.840 0.053 0.000 0.814 221 L CB 0.937 42.980 42.059 -0.028 0.000 1.203 221 L HN 0.638 nan 8.230 nan 0.000 0.423 222 L N 6.804 128.028 121.223 0.001 0.000 2.418 222 L HA 0.400 4.751 4.340 0.018 0.000 0.265 222 L C -1.330 175.563 176.870 0.039 0.000 1.143 222 L CA -1.636 53.166 54.840 -0.064 0.000 0.809 222 L CB 0.304 42.176 42.059 -0.311 0.000 1.124 222 L HN 0.454 nan 8.230 nan 0.000 0.456 223 P HA -0.130 nan 4.420 nan 0.000 0.218 223 P C 0.804 178.171 177.300 0.111 0.000 1.149 223 P CA 0.979 64.138 63.100 0.099 0.000 0.817 223 P CB 0.256 32.025 31.700 0.115 0.000 0.785 224 E N -1.063 119.219 120.200 0.136 0.000 2.338 224 E HA -0.044 4.317 4.350 0.018 0.000 0.197 224 E C 1.440 178.119 176.600 0.132 0.000 1.007 224 E CA 0.911 57.388 56.400 0.127 0.000 0.849 224 E CB -0.745 29.034 29.700 0.131 0.000 0.774 224 E HN 0.143 nan 8.360 nan 0.000 0.506 225 S N -0.746 115.041 115.700 0.144 0.000 2.557 225 S HA 0.018 4.499 4.470 0.018 0.000 0.223 225 S C 1.530 176.268 174.600 0.230 0.000 0.969 225 S CA -0.253 58.076 58.200 0.215 0.000 0.927 225 S CB -0.128 63.233 63.200 0.268 0.000 0.806 225 S HN 0.502 nan 8.310 nan 0.000 0.489 226 C N 2.155 121.536 119.300 0.134 0.000 2.413 226 C HA -0.140 4.331 4.460 0.018 0.000 0.277 226 C C 2.671 177.712 174.990 0.085 0.000 1.228 226 C CA 1.227 60.288 59.018 0.071 0.000 1.731 226 C CB -0.901 26.874 27.740 0.058 0.000 2.042 226 C HN 0.468 nan 8.230 nan 0.000 0.468 227 Q N -0.137 119.746 119.800 0.138 0.000 2.096 227 Q HA -0.189 4.162 4.340 0.018 0.000 0.204 227 Q C 2.124 178.260 176.000 0.227 0.000 0.982 227 Q CA 1.907 57.806 55.803 0.159 0.000 0.850 227 Q CB -1.078 27.806 28.738 0.244 0.000 0.901 227 Q HN 0.831 nan 8.270 nan 0.000 0.422 228 H N 0.753 119.939 119.070 0.192 0.000 2.319 228 H HA -0.068 4.499 4.556 0.019 0.000 0.299 228 H C 2.077 177.544 175.328 0.231 0.000 1.092 228 H CA 1.220 57.410 56.048 0.236 0.000 1.302 228 H CB -0.213 29.701 29.762 0.254 0.000 1.373 228 H HN 0.198 nan 8.280 nan 0.000 0.497 229 L N -0.032 121.384 121.223 0.322 0.000 2.017 229 L HA -0.184 4.167 4.340 0.018 0.000 0.208 229 L C 2.707 179.548 176.870 -0.049 0.000 1.073 229 L CA 1.278 56.119 54.840 0.002 0.000 0.745 229 L CB -0.363 41.475 42.059 -0.368 0.000 0.894 229 L HN 0.211 nan 8.230 nan 0.000 0.432 230 I N -0.487 120.023 120.570 -0.099 0.000 2.226 230 I HA -0.333 3.848 4.170 0.018 0.000 0.245 230 I C 2.389 178.367 176.117 -0.231 0.000 1.100 230 I CA 1.557 62.735 61.300 -0.203 0.000 1.374 230 I CB -0.372 37.461 38.000 -0.278 0.000 1.057 230 I HN 0.295 nan 8.210 nan 0.000 0.413 231 H N -0.708 118.326 119.070 -0.059 0.000 2.555 231 H HA 0.113 4.679 4.556 0.017 0.000 0.269 231 H C 2.377 177.646 175.328 -0.099 0.000 0.988 231 H CA 1.028 57.023 56.048 -0.088 0.000 1.178 231 H CB -0.185 29.522 29.762 -0.091 0.000 1.373 231 H HN 0.428 nan 8.280 nan 0.000 0.588 232 S N 0.298 116.002 115.700 0.006 0.000 2.453 232 S HA -0.008 4.473 4.470 0.018 0.000 0.231 232 S C 1.116 175.715 174.600 -0.003 0.000 1.005 232 S CA -0.076 58.122 58.200 -0.004 0.000 0.949 232 S CB -0.452 62.791 63.200 0.072 0.000 0.774 232 S HN 0.145 nan 8.310 nan 0.000 0.510 233 L N 2.273 123.484 121.223 -0.019 0.000 2.483 233 L HA 0.199 4.550 4.340 0.018 0.000 0.276 233 L C 1.120 177.986 176.870 -0.007 0.000 1.213 233 L CA -0.365 54.463 54.840 -0.021 0.000 0.843 233 L CB 0.073 42.104 42.059 -0.046 0.000 1.107 233 L HN 0.215 nan 8.230 nan 0.000 0.487 234 N N -0.318 118.390 118.700 0.014 0.000 2.254 234 N HA 0.061 4.812 4.740 0.018 0.000 0.190 234 N C -0.165 175.394 175.510 0.082 0.000 1.107 234 N CA 0.362 53.432 53.050 0.034 0.000 0.869 234 N CB 0.518 39.027 38.487 0.037 0.000 0.983 234 N HN 0.519 nan 8.380 nan 0.000 0.487 235 H N -0.290 118.762 119.070 -0.030 0.000 3.046 235 H HA 0.140 4.707 4.556 0.018 0.000 0.363 235 H C 0.963 176.263 175.328 -0.047 0.000 1.203 235 H CA -0.461 55.565 56.048 -0.036 0.000 1.169 235 H CB 2.117 31.861 29.762 -0.031 0.000 1.851 235 H HN -0.169 nan 8.280 nan 0.000 0.546 236 I N 0.457 120.886 120.570 -0.235 0.000 2.502 236 I HA -0.190 3.991 4.170 0.018 0.000 0.258 236 I C 2.200 178.331 176.117 0.024 0.000 1.172 236 I CA 1.088 62.323 61.300 -0.108 0.000 1.430 236 I CB -0.240 37.665 38.000 -0.158 0.000 1.086 236 I HN 0.128 nan 8.210 nan 0.000 0.440 237 K N 1.808 122.307 120.400 0.165 0.000 2.209 237 K HA -0.155 4.176 4.320 0.018 0.000 0.204 237 K C 1.710 178.338 176.600 0.046 0.000 1.048 237 K CA 1.463 57.810 56.287 0.100 0.000 0.940 237 K CB -0.131 32.429 32.500 0.100 0.000 0.729 237 K HN 0.568 nan 8.250 nan 0.000 0.451 238 E N -0.003 120.221 120.200 0.041 0.000 2.478 238 E HA 0.022 4.383 4.350 0.018 0.000 0.198 238 E C 0.074 176.663 176.600 -0.017 0.000 1.046 238 E CA -0.039 56.365 56.400 0.008 0.000 0.870 238 E CB 0.146 29.849 29.700 0.005 0.000 0.818 238 E HN 0.236 nan 8.360 nan 0.000 0.527 239 I N 2.920 123.476 120.570 -0.024 0.000 2.436 239 I HA 0.079 4.260 4.170 0.018 0.000 0.289 239 I C -2.197 173.902 176.117 -0.030 0.000 1.083 239 I CA -2.277 58.998 61.300 -0.043 0.000 1.372 239 I CB 0.551 38.514 38.000 -0.061 0.000 1.408 239 I HN -0.274 nan 8.210 nan 0.000 0.516 240 P HA 0.044 nan 4.420 nan 0.000 0.263 240 P C 0.804 178.090 177.300 -0.024 0.000 1.195 240 P CA 0.679 63.766 63.100 -0.022 0.000 0.762 240 P CB 0.661 32.347 31.700 -0.023 0.000 0.799 241 G N 3.205 111.996 108.800 -0.015 0.000 2.339 241 G HA2 -0.190 3.781 3.960 0.018 0.000 0.209 241 G HA3 -0.190 3.781 3.960 0.018 0.000 0.209 241 G C 0.010 174.900 174.900 -0.016 0.000 1.015 241 G CA -0.443 44.646 45.100 -0.019 0.000 0.635 241 G HN 0.490 nan 8.290 nan 0.000 0.499 242 I N 2.799 123.359 120.570 -0.015 0.000 2.306 242 I HA 0.556 4.737 4.170 0.018 0.000 0.288 242 I C 1.247 177.366 176.117 0.005 0.000 1.036 242 I CA -0.124 61.168 61.300 -0.014 0.000 1.221 242 I CB 1.147 39.132 38.000 -0.025 0.000 1.385 242 I HN 0.249 nan 8.210 nan 0.000 0.472 243 G N 3.581 112.389 108.800 0.012 0.000 2.574 243 G HA2 0.043 4.014 3.960 0.018 0.000 0.248 243 G HA3 0.043 4.014 3.960 0.018 0.000 0.248 243 G C 0.367 175.310 174.900 0.071 0.000 1.422 243 G CA -0.089 45.038 45.100 0.045 0.000 1.051 243 G HN 0.547 nan 8.290 nan 0.000 0.560 244 Y N 0.940 121.226 120.300 -0.023 0.000 2.070 244 Y HA -0.157 4.404 4.550 0.018 0.000 0.280 244 Y C 3.191 179.076 175.900 -0.025 0.000 1.148 244 Y CA 3.596 61.680 58.100 -0.026 0.000 1.125 244 Y CB -0.569 37.874 38.460 -0.027 0.000 0.975 244 Y HN 0.455 nan 8.280 nan 0.000 0.492 245 K N -0.686 119.673 120.400 -0.070 0.000 2.097 245 K HA -0.108 4.223 4.320 0.018 0.000 0.206 245 K C 2.009 178.517 176.600 -0.155 0.000 1.049 245 K CA 2.086 58.269 56.287 -0.174 0.000 0.933 245 K CB -1.683 30.785 32.500 -0.053 0.000 0.717 245 K HN 0.548 nan 8.250 nan 0.000 0.442 246 T N 0.280 114.780 114.554 -0.090 0.000 2.812 246 T HA 0.127 4.488 4.350 0.018 0.000 0.264 246 T C 2.435 177.078 174.700 -0.095 0.000 1.042 246 T CA 1.034 63.086 62.100 -0.080 0.000 1.140 246 T CB -0.362 68.475 68.868 -0.051 0.000 0.870 246 T HN 0.594 nan 8.240 nan 0.000 0.445 247 A N 2.004 124.774 122.820 -0.083 0.000 1.940 247 A HA -0.158 4.173 4.320 0.018 0.000 0.219 247 A C 2.299 179.819 177.584 -0.106 0.000 1.176 247 A CA 1.359 53.361 52.037 -0.057 0.000 0.631 247 A CB -0.336 18.654 19.000 -0.016 0.000 0.814 247 A HN 0.166 nan 8.150 nan 0.000 0.446 248 K N -0.598 119.675 120.400 -0.211 0.000 2.057 248 K HA -0.092 4.239 4.320 0.018 0.000 0.206 248 K C 2.098 178.605 176.600 -0.154 0.000 1.050 248 K CA 1.055 57.204 56.287 -0.230 0.000 0.935 248 K CB -1.534 30.740 32.500 -0.377 0.000 0.715 248 K HN 0.568 nan 8.250 nan 0.000 0.439 249 C N 1.181 120.394 119.300 -0.145 0.000 2.388 249 C HA -0.141 4.330 4.460 0.018 0.000 0.277 249 C C 2.712 177.625 174.990 -0.130 0.000 1.210 249 C CA 0.953 59.900 59.018 -0.119 0.000 1.743 249 C CB -1.051 26.623 27.740 -0.109 0.000 2.047 249 C HN 0.418 nan 8.230 nan 0.000 0.458 250 L N 0.359 121.497 121.223 -0.141 0.000 2.046 250 L HA -0.145 4.206 4.340 0.018 0.000 0.208 250 L C 2.697 179.470 176.870 -0.161 0.000 1.077 250 L CA 1.833 56.556 54.840 -0.194 0.000 0.747 250 L CB -0.872 41.074 42.059 -0.187 0.000 0.896 250 L HN 0.469 nan 8.230 nan 0.000 0.432 251 E N 0.284 120.433 120.200 -0.085 0.000 2.021 251 E HA -0.324 4.037 4.350 0.018 0.000 0.200 251 E C 2.300 178.866 176.600 -0.057 0.000 1.015 251 E CA 1.446 57.820 56.400 -0.042 0.000 0.824 251 E CB -0.290 29.395 29.700 -0.026 0.000 0.762 251 E HN 0.498 nan 8.360 nan 0.000 0.454 252 A N 1.040 123.821 122.820 -0.066 0.000 1.971 252 A HA -0.217 4.114 4.320 0.018 0.000 0.222 252 A C 2.070 179.626 177.584 -0.046 0.000 1.182 252 A CA 1.506 53.512 52.037 -0.052 0.000 0.649 252 A CB -0.765 18.201 19.000 -0.058 0.000 0.818 252 A HN 0.211 nan 8.150 nan 0.000 0.458 253 L N -1.064 120.106 121.223 -0.088 0.000 2.645 253 L HA 0.215 4.566 4.340 0.018 0.000 0.235 253 L C 1.657 178.500 176.870 -0.046 0.000 1.150 253 L CA 0.456 55.242 54.840 -0.091 0.000 0.911 253 L CB -0.335 41.563 42.059 -0.269 0.000 1.077 253 L HN 0.598 nan 8.230 nan 0.000 0.438 254 G N 0.667 109.451 108.800 -0.028 0.000 2.155 254 G HA2 -0.309 3.662 3.960 0.018 0.000 0.257 254 G HA3 -0.309 3.662 3.960 0.018 0.000 0.257 254 G C 0.248 175.134 174.900 -0.023 0.000 0.983 254 G CA -0.022 45.084 45.100 0.011 0.000 0.676 254 G HN 0.351 nan 8.290 nan 0.000 0.528 255 I N 1.265 121.756 120.570 -0.131 0.000 2.291 255 I HA 0.288 4.469 4.170 0.018 0.000 0.290 255 I C 0.903 176.927 176.117 -0.156 0.000 1.050 255 I CA -0.696 60.502 61.300 -0.170 0.000 1.245 255 I CB 0.819 38.621 38.000 -0.330 0.000 1.405 255 I HN 0.035 nan 8.210 nan 0.000 0.478 256 N N 2.935 121.536 118.700 -0.166 0.000 2.606 256 N HA 0.040 4.791 4.740 0.018 0.000 0.208 256 N C 0.652 175.834 175.510 -0.547 0.000 1.046 256 N CA 0.335 53.199 53.050 -0.311 0.000 0.891 256 N CB 0.381 38.839 38.487 -0.049 0.000 1.344 256 N HN 0.596 nan 8.380 nan 0.000 0.437 257 S N 0.084 115.622 115.700 -0.270 0.000 2.693 257 S HA 0.360 4.841 4.470 0.018 0.000 0.276 257 S C 1.566 176.055 174.600 -0.184 0.000 1.192 257 S CA -0.731 57.342 58.200 -0.212 0.000 0.994 257 S CB 1.714 64.858 63.200 -0.093 0.000 1.012 257 S HN -0.119 nan 8.310 nan 0.000 0.550 258 V N 1.361 121.194 119.914 -0.134 0.000 2.407 258 V HA -0.145 3.986 4.120 0.018 0.000 0.248 258 V C 2.890 178.915 176.094 -0.115 0.000 1.055 258 V CA 2.250 64.459 62.300 -0.152 0.000 1.049 258 V CB -1.061 30.652 31.823 -0.182 0.000 0.662 258 V HN 0.936 nan 8.190 nan 0.000 0.455 259 R N -0.057 120.462 120.500 0.031 0.000 2.096 259 R HA -0.184 4.167 4.340 0.018 0.000 0.235 259 R C 2.060 178.349 176.300 -0.019 0.000 1.127 259 R CA 1.859 57.992 56.100 0.054 0.000 0.968 259 R CB -0.320 30.013 30.300 0.055 0.000 0.861 259 R HN 0.527 nan 8.270 nan 0.000 0.440 260 D N 0.663 121.045 120.400 -0.029 0.000 2.116 260 D HA -0.207 4.444 4.640 0.018 0.000 0.193 260 D C 1.803 178.116 176.300 0.021 0.000 0.998 260 D CA 1.011 55.017 54.000 0.008 0.000 0.836 260 D CB -0.266 40.518 40.800 -0.027 0.000 0.951 260 D HN 0.170 nan 8.370 nan 0.000 0.449 261 L N 1.145 122.320 121.223 -0.079 0.000 2.046 261 L HA -0.166 4.186 4.340 0.018 0.000 0.208 261 L C 2.150 178.967 176.870 -0.089 0.000 1.077 261 L CA 1.667 56.450 54.840 -0.095 0.000 0.747 261 L CB -0.823 41.138 42.059 -0.163 0.000 0.896 261 L HN 0.015 nan 8.230 nan 0.000 0.432 262 Q N -0.960 118.692 119.800 -0.246 0.000 2.112 262 Q HA -0.203 4.148 4.340 0.018 0.000 0.206 262 Q C 1.619 177.614 176.000 -0.008 0.000 0.987 262 Q CA 2.337 57.868 55.803 -0.455 0.000 0.858 262 Q CB -0.377 27.936 28.738 -0.708 0.000 0.905 262 Q HN 0.738 nan 8.270 nan 0.000 0.420 263 T N -2.615 111.971 114.554 0.053 0.000 3.086 263 T HA 0.128 4.489 4.350 0.018 0.000 0.250 263 T C 0.159 174.930 174.700 0.120 0.000 1.074 263 T CA -0.393 61.772 62.100 0.109 0.000 0.988 263 T CB -0.116 68.794 68.868 0.071 0.000 0.988 263 T HN 0.025 nan 8.240 nan 0.000 0.530 264 F N 3.055 123.009 119.950 0.007 0.000 2.382 264 F HA 0.476 5.014 4.527 0.018 0.000 0.331 264 F C 0.879 176.692 175.800 0.022 0.000 1.121 264 F CA -0.933 57.069 58.000 0.003 0.000 1.183 264 F CB 1.122 40.113 39.000 -0.015 0.000 1.207 264 F HN 0.081 nan 8.300 nan 0.000 0.555 265 S N 6.244 121.700 115.700 -0.407 0.000 2.629 265 S HA 0.064 4.545 4.470 0.018 0.000 0.302 265 S C -1.682 172.963 174.600 0.075 0.000 1.244 265 S CA -0.964 57.123 58.200 -0.188 0.000 1.098 265 S CB 0.424 63.430 63.200 -0.324 0.000 0.858 265 S HN 0.493 nan 8.310 nan 0.000 0.502 266 P HA -0.128 nan 4.420 nan 0.000 0.216 266 P C 1.277 178.634 177.300 0.095 0.000 1.150 266 P CA 1.178 64.344 63.100 0.111 0.000 0.837 266 P CB 0.127 31.872 31.700 0.076 0.000 0.786 267 K N -0.527 119.907 120.400 0.058 0.000 2.057 267 K HA -0.064 4.267 4.320 0.018 0.000 0.207 267 K C 2.141 178.783 176.600 0.070 0.000 1.049 267 K CA 1.263 57.578 56.287 0.045 0.000 0.931 267 K CB -0.919 31.590 32.500 0.015 0.000 0.714 267 K HN 0.273 nan 8.250 nan 0.000 0.440 268 I N 0.802 121.433 120.570 0.101 0.000 2.286 268 I HA -0.233 3.948 4.170 0.018 0.000 0.245 268 I C 2.405 178.643 176.117 0.201 0.000 1.104 268 I CA 0.415 61.809 61.300 0.157 0.000 1.397 268 I CB -0.240 37.888 38.000 0.214 0.000 1.072 268 I HN -0.020 nan 8.210 nan 0.000 0.417 269 L N 1.082 122.466 121.223 0.269 0.000 2.013 269 L HA -0.265 4.086 4.340 0.018 0.000 0.212 269 L C 2.439 179.355 176.870 0.076 0.000 1.073 269 L CA 1.988 56.919 54.840 0.152 0.000 0.753 269 L CB -0.583 41.577 42.059 0.168 0.000 0.890 269 L HN 0.204 nan 8.230 nan 0.000 0.432 270 E N -0.601 119.645 120.200 0.076 0.000 2.051 270 E HA -0.222 4.139 4.350 0.018 0.000 0.192 270 E C 1.743 178.364 176.600 0.035 0.000 0.991 270 E CA 1.546 57.973 56.400 0.045 0.000 0.799 270 E CB -0.176 29.548 29.700 0.040 0.000 0.748 270 E HN 0.497 nan 8.360 nan 0.000 0.449 271 K N 1.175 121.601 120.400 0.043 0.000 2.665 271 K HA 0.020 4.351 4.320 0.018 0.000 0.214 271 K C 1.057 177.674 176.600 0.029 0.000 1.032 271 K CA 1.023 57.330 56.287 0.032 0.000 1.198 271 K CB -0.037 32.482 32.500 0.033 0.000 0.941 271 K HN 0.148 nan 8.250 nan 0.000 0.491 272 E N -1.489 118.726 120.200 0.025 0.000 2.701 272 E HA 0.256 4.617 4.350 0.018 0.000 0.201 272 E C 1.109 177.706 176.600 -0.004 0.000 0.961 272 E CA 0.041 56.449 56.400 0.013 0.000 1.659 272 E CB 0.402 30.115 29.700 0.021 0.000 1.970 272 E HN 0.260 nan 8.360 nan 0.000 1.021 273 L N 0.328 121.548 121.223 -0.004 0.000 2.664 273 L HA 0.509 4.860 4.340 0.018 0.000 0.233 273 L C 0.577 177.443 176.870 -0.006 0.000 1.113 273 L CA 0.160 54.992 54.840 -0.014 0.000 0.896 273 L CB 0.814 42.860 42.059 -0.023 0.000 1.163 273 L HN 0.313 nan 8.230 nan 0.000 0.497 274 G N 0.534 109.335 108.800 0.002 0.000 2.705 274 G HA2 -0.251 3.720 3.960 0.018 0.000 0.686 274 G HA3 -0.251 3.720 3.960 0.018 0.000 0.686 274 G C 0.195 175.099 174.900 0.008 0.000 1.285 274 G CA -0.121 44.982 45.100 0.004 0.000 0.800 274 G HN 0.063 nan 8.290 nan 0.000 0.611 275 I N 0.962 121.537 120.570 0.009 0.000 2.226 275 I HA -0.120 4.061 4.170 0.018 0.000 0.245 275 I C 2.795 178.917 176.117 0.009 0.000 1.100 275 I CA 2.796 64.103 61.300 0.012 0.000 1.374 275 I CB -0.153 37.853 38.000 0.010 0.000 1.057 275 I HN 0.913 nan 8.210 nan 0.000 0.413 276 S N -0.319 115.384 115.700 0.005 0.000 2.353 276 S HA -0.179 4.302 4.470 0.018 0.000 0.222 276 S C 2.026 176.627 174.600 0.001 0.000 1.035 276 S CA 2.085 60.286 58.200 0.002 0.000 1.025 276 S CB -0.587 62.613 63.200 -0.000 0.000 0.902 276 S HN 0.339 nan 8.310 nan 0.000 0.440 277 V N 2.377 122.290 119.914 -0.002 0.000 2.307 277 V HA -0.065 4.066 4.120 0.018 0.000 0.245 277 V C 3.014 179.105 176.094 -0.004 0.000 1.045 277 V CA 1.728 64.024 62.300 -0.007 0.000 1.024 277 V CB -1.566 30.250 31.823 -0.012 0.000 0.651 277 V HN 0.647 nan 8.190 nan 0.000 0.449 278 A N -0.751 122.070 122.820 0.003 0.000 1.883 278 A HA -0.315 4.016 4.320 0.018 0.000 0.217 278 A C 2.191 179.790 177.584 0.026 0.000 1.186 278 A CA 2.206 54.251 52.037 0.013 0.000 0.624 278 A CB -0.543 18.473 19.000 0.026 0.000 0.822 278 A HN 0.623 nan 8.150 nan 0.000 0.444 279 Q N -1.518 118.298 119.800 0.026 0.000 2.245 279 Q HA -0.085 4.266 4.340 0.018 0.000 0.201 279 Q C 2.333 178.352 176.000 0.031 0.000 0.955 279 Q CA 1.133 56.957 55.803 0.034 0.000 0.870 279 Q CB -0.058 28.694 28.738 0.025 0.000 0.945 279 Q HN 0.707 nan 8.270 nan 0.000 0.461 280 R N 1.171 121.680 120.500 0.016 0.000 2.062 280 R HA -0.103 4.248 4.340 0.018 0.000 0.229 280 R C 2.338 178.644 176.300 0.010 0.000 1.128 280 R CA 1.321 57.426 56.100 0.009 0.000 0.960 280 R CB -0.254 30.044 30.300 -0.003 0.000 0.855 280 R HN 0.372 nan 8.270 nan 0.000 0.432 281 I N -1.253 119.318 120.570 0.001 0.000 2.546 281 I HA -0.132 4.049 4.170 0.018 0.000 0.255 281 I C 2.263 178.377 176.117 -0.005 0.000 1.163 281 I CA 1.301 62.593 61.300 -0.014 0.000 1.457 281 I CB -0.349 37.631 38.000 -0.033 0.000 1.092 281 I HN 0.279 nan 8.210 nan 0.000 0.434 282 Q N 1.439 121.258 119.800 0.032 0.000 2.137 282 Q HA -0.121 4.230 4.340 0.018 0.000 0.198 282 Q C 2.124 178.223 176.000 0.164 0.000 0.960 282 Q CA 0.982 56.828 55.803 0.073 0.000 0.847 282 Q CB 0.136 28.949 28.738 0.126 0.000 0.915 282 Q HN 0.436 nan 8.270 nan 0.000 0.448 283 K N 0.484 120.973 120.400 0.149 0.000 2.026 283 K HA -0.143 4.188 4.320 0.018 0.000 0.208 283 K C 2.134 178.810 176.600 0.127 0.000 1.048 283 K CA 1.038 57.429 56.287 0.174 0.000 0.929 283 K CB -0.357 32.192 32.500 0.082 0.000 0.713 283 K HN 0.326 nan 8.250 nan 0.000 0.439 284 L N 1.543 122.791 121.223 0.041 0.000 2.081 284 L HA -0.225 4.127 4.340 0.018 0.000 0.212 284 L C 2.638 179.480 176.870 -0.048 0.000 1.080 284 L CA 1.727 56.562 54.840 -0.008 0.000 0.754 284 L CB -0.792 41.247 42.059 -0.034 0.000 0.893 284 L HN 0.263 nan 8.230 nan 0.000 0.433 285 S N -0.754 114.888 115.700 -0.097 0.000 2.447 285 S HA -0.110 4.371 4.470 0.018 0.000 0.233 285 S C 1.597 175.967 174.600 -0.383 0.000 1.006 285 S CA 0.692 58.736 58.200 -0.261 0.000 0.957 285 S CB -0.609 62.382 63.200 -0.347 0.000 0.773 285 S HN 0.368 nan 8.310 nan 0.000 0.507 286 F N 1.992 121.901 119.950 -0.069 0.000 2.811 286 F HA 0.353 4.891 4.527 0.018 0.000 0.301 286 F C 1.995 177.752 175.800 -0.072 0.000 1.151 286 F CA 0.297 58.258 58.000 -0.064 0.000 1.412 286 F CB -0.141 38.842 39.000 -0.028 0.000 1.113 286 F HN 0.419 nan 8.300 nan 0.000 0.579 287 G N 0.738 109.563 108.800 0.042 0.000 2.143 287 G HA2 -0.291 3.680 3.960 0.018 0.000 0.249 287 G HA3 -0.291 3.680 3.960 0.018 0.000 0.249 287 G C -0.034 174.888 174.900 0.036 0.000 0.981 287 G CA -0.220 44.889 45.100 0.016 0.000 0.665 287 G HN 0.392 nan 8.290 nan 0.000 0.528 288 E N 0.282 120.522 120.200 0.066 0.000 2.191 288 E HA 0.562 4.923 4.350 0.018 0.000 0.278 288 E C -0.797 175.812 176.600 0.016 0.000 0.972 288 E CA -0.512 55.913 56.400 0.043 0.000 0.804 288 E CB 1.473 31.204 29.700 0.053 0.000 1.110 288 E HN 0.207 nan 8.360 nan 0.000 0.394 289 D N 2.264 122.660 120.400 -0.005 0.000 2.300 289 D HA 0.018 4.669 4.640 0.018 0.000 0.218 289 D C -0.555 175.724 176.300 -0.034 0.000 1.326 289 D CA -0.508 53.476 54.000 -0.026 0.000 0.942 289 D CB 0.213 40.986 40.800 -0.045 0.000 1.495 289 D HN 0.381 nan 8.370 nan 0.000 0.545 290 N N 1.459 120.140 118.700 -0.031 0.000 2.398 290 N HA -0.011 4.740 4.740 0.018 0.000 0.188 290 N C -0.082 175.401 175.510 -0.046 0.000 1.122 290 N CA -0.075 52.956 53.050 -0.032 0.000 0.866 290 N CB -0.016 38.459 38.487 -0.021 0.000 0.970 290 N HN 0.254 nan 8.380 nan 0.000 0.462 291 S N 1.030 116.692 115.700 -0.064 0.000 2.537 291 S HA 0.218 4.699 4.470 0.018 0.000 0.286 291 S C -2.186 172.357 174.600 -0.095 0.000 1.299 291 S CA -1.173 56.979 58.200 -0.079 0.000 1.067 291 S CB 0.339 63.480 63.200 -0.098 0.000 0.864 291 S HN 0.220 nan 8.310 nan 0.000 0.494 292 P HA 0.168 nan 4.420 nan 0.000 0.272 292 P C -0.460 176.785 177.300 -0.091 0.000 1.223 292 P CA -0.575 62.488 63.100 -0.062 0.000 0.784 292 P CB 0.492 32.171 31.700 -0.035 0.000 0.923 293 V N 4.168 124.038 119.914 -0.074 0.000 2.521 293 V HA 0.066 4.197 4.120 0.018 0.000 0.286 293 V C 0.933 177.016 176.094 -0.020 0.000 1.034 293 V CA 0.196 62.458 62.300 -0.064 0.000 1.045 293 V CB -0.208 31.618 31.823 0.005 0.000 0.974 293 V HN 0.377 nan 8.190 nan 0.000 0.480 294 I N 5.175 125.738 120.570 -0.013 0.000 2.359 294 I HA 0.302 4.483 4.170 0.018 0.000 0.294 294 I C 0.189 176.327 176.117 0.036 0.000 0.987 294 I CA -0.558 60.748 61.300 0.010 0.000 1.225 294 I CB 1.607 39.608 38.000 0.002 0.000 1.366 294 I HN 0.479 nan 8.210 nan 0.000 0.466 295 L N 6.292 127.538 121.223 0.039 0.000 2.654 295 L HA -0.015 4.336 4.340 0.018 0.000 0.271 295 L C 1.179 178.083 176.870 0.057 0.000 1.169 295 L CA 0.417 55.288 54.840 0.051 0.000 0.947 295 L CB 0.792 42.878 42.059 0.044 0.000 1.232 295 L HN 0.797 nan 8.230 nan 0.000 0.486 296 S N 3.705 119.447 115.700 0.070 0.000 2.387 296 S HA 0.030 4.511 4.470 0.018 0.000 0.226 296 S C 1.227 175.878 174.600 0.084 0.000 1.026 296 S CA 0.534 58.780 58.200 0.077 0.000 0.972 296 S CB -0.237 63.017 63.200 0.089 0.000 0.814 296 S HN 1.108 nan 8.310 nan 0.000 0.477 297 G N 2.468 111.322 108.800 0.090 0.000 2.581 297 G HA2 -0.262 3.709 3.960 0.018 0.000 0.291 297 G HA3 -0.262 3.709 3.960 0.018 0.000 0.291 297 G C -2.590 172.372 174.900 0.104 0.000 1.277 297 G CA -0.138 45.013 45.100 0.085 0.000 0.959 297 G HN 0.400 nan 8.290 nan 0.000 0.554 298 P HA 0.360 nan 4.420 nan 0.000 0.274 298 P C -2.299 175.014 177.300 0.022 0.000 1.237 298 P CA -0.956 62.150 63.100 0.010 0.000 0.793 298 P CB 0.147 31.852 31.700 0.008 0.000 0.977 299 P HA 0.108 nan 4.420 nan 0.000 0.272 299 P C 0.466 177.723 177.300 -0.073 0.000 1.223 299 P CA 0.031 63.079 63.100 -0.087 0.000 0.784 299 P CB 0.693 32.193 31.700 -0.333 0.000 0.923 300 Q N -0.183 119.598 119.800 -0.032 0.000 2.376 300 Q HA 0.086 4.437 4.340 0.018 0.000 0.206 300 Q C 0.796 176.828 176.000 0.053 0.000 0.921 300 Q CA 0.780 56.600 55.803 0.029 0.000 0.911 300 Q CB 0.042 28.805 28.738 0.041 0.000 1.032 300 Q HN 0.666 nan 8.270 nan 0.000 0.510 301 S N -1.090 114.596 115.700 -0.023 0.000 2.651 301 S HA 0.758 5.239 4.470 0.018 0.000 0.279 301 S C -0.978 173.552 174.600 -0.117 0.000 1.148 301 S CA -0.846 57.398 58.200 0.072 0.000 0.837 301 S CB 1.357 64.614 63.200 0.095 0.000 1.138 301 S HN 0.009 nan 8.310 nan 0.000 0.478 302 F N 1.296 121.360 119.950 0.188 0.000 2.585 302 F HA 0.709 5.247 4.527 0.019 0.000 0.319 302 F C 0.213 176.141 175.800 0.214 0.000 1.165 302 F CA -0.093 58.029 58.000 0.203 0.000 0.949 302 F CB 2.438 41.565 39.000 0.212 0.000 1.218 302 F HN 0.968 nan 8.300 nan 0.000 0.453 303 S N 2.093 117.983 115.700 0.317 0.000 2.618 303 S HA 0.811 5.292 4.470 0.018 0.000 0.277 303 S C -1.431 173.292 174.600 0.205 0.000 1.138 303 S CA -0.902 57.438 58.200 0.232 0.000 0.844 303 S CB 2.826 66.114 63.200 0.147 0.000 1.127 303 S HN 0.572 nan 8.310 nan 0.000 0.474 304 E N 0.316 120.614 120.200 0.162 0.000 2.340 304 E HA 0.505 4.866 4.350 0.018 0.000 0.273 304 E C -1.180 175.486 176.600 0.110 0.000 0.891 304 E CA -0.796 55.688 56.400 0.140 0.000 0.757 304 E CB 2.423 32.208 29.700 0.142 0.000 1.231 304 E HN 0.758 nan 8.360 nan 0.000 0.439 305 E N 0.884 121.145 120.200 0.102 0.000 2.378 305 E HA 0.502 4.863 4.350 0.018 0.000 0.265 305 E C -1.351 175.316 176.600 0.112 0.000 0.932 305 E CA -0.885 55.569 56.400 0.091 0.000 0.795 305 E CB 2.084 31.821 29.700 0.061 0.000 1.296 305 E HN 0.221 nan 8.360 nan 0.000 0.438 306 D N -0.027 120.453 120.400 0.133 0.000 2.891 306 D HA 0.262 4.913 4.640 0.018 0.000 0.224 306 D C -1.501 174.881 176.300 0.138 0.000 1.321 306 D CA -0.190 53.931 54.000 0.203 0.000 0.929 306 D CB 1.983 42.975 40.800 0.320 0.000 1.551 306 D HN 0.205 nan 8.370 nan 0.000 0.574 307 S N 1.839 117.589 115.700 0.082 0.000 2.654 307 S HA 0.934 5.415 4.470 0.018 0.000 0.283 307 S C -1.045 173.587 174.600 0.054 0.000 1.180 307 S CA -0.438 57.690 58.200 -0.120 0.000 1.021 307 S CB 0.428 63.606 63.200 -0.037 0.000 1.018 307 S HN 0.354 nan 8.310 nan 0.000 0.532 308 F N -0.417 119.565 119.950 0.052 0.000 2.725 308 F HA 0.464 5.002 4.527 0.018 0.000 0.311 308 F C 0.249 176.070 175.800 0.036 0.000 1.121 308 F CA -1.399 56.628 58.000 0.045 0.000 0.978 308 F CB 0.154 39.178 39.000 0.040 0.000 1.274 308 F HN 0.298 nan 8.300 nan 0.000 0.440 309 K N 0.724 121.247 120.400 0.206 0.000 2.049 309 K HA -0.153 4.178 4.320 0.018 0.000 0.219 309 K C 0.068 176.727 176.600 0.098 0.000 1.056 309 K CA 2.063 58.415 56.287 0.109 0.000 0.946 309 K CB -0.259 32.304 32.500 0.105 0.000 0.723 309 K HN 0.656 nan 8.250 nan 0.000 0.453 310 K N -1.856 118.667 120.400 0.204 0.000 2.286 310 K HA 0.047 4.378 4.320 0.018 0.000 0.257 310 K C -1.060 175.688 176.600 0.247 0.000 1.719 310 K CA -0.082 56.324 56.287 0.197 0.000 0.795 310 K CB -0.422 32.133 32.500 0.091 0.000 1.402 310 K HN 0.178 nan 8.250 nan 0.000 0.401 311 C N -0.231 119.334 119.300 0.441 0.000 3.188 311 C HA 0.125 4.596 4.460 0.018 0.000 0.315 311 C C 1.333 176.308 174.990 -0.025 0.000 1.285 311 C CA -0.052 59.044 59.018 0.129 0.000 1.729 311 C CB 0.514 28.226 27.740 -0.047 0.000 2.257 311 C HN 0.658 nan 8.230 nan 0.000 0.645 312 S N 1.976 117.792 115.700 0.194 0.000 3.530 312 S HA 0.082 4.563 4.470 0.018 0.000 0.279 312 S C 1.441 176.150 174.600 0.182 0.000 1.280 312 S CA 0.440 58.747 58.200 0.179 0.000 0.946 312 S CB -0.054 63.420 63.200 0.457 0.000 1.501 312 S HN 0.647 nan 8.310 nan 0.000 0.498 313 S N 3.483 119.243 115.700 0.099 0.000 2.484 313 S HA -0.168 4.313 4.470 0.018 0.000 0.250 313 S C 0.519 175.188 174.600 0.115 0.000 0.995 313 S CA 1.434 59.686 58.200 0.088 0.000 0.967 313 S CB -0.853 62.376 63.200 0.048 0.000 0.752 313 S HN 0.913 nan 8.310 nan 0.000 0.517 314 E N -1.950 118.360 120.200 0.184 0.000 2.833 314 E HA -0.144 4.217 4.350 0.018 0.000 0.289 314 E C 0.180 176.943 176.600 0.271 0.000 0.980 314 E CA 0.533 57.088 56.400 0.259 0.000 0.897 314 E CB -2.315 27.464 29.700 0.132 0.000 1.440 314 E HN 0.811 nan 8.360 nan 0.000 0.410 315 V N -1.933 118.089 119.914 0.180 0.000 6.567 315 V HA 0.586 4.717 4.120 0.018 0.000 0.149 315 V C 1.494 177.557 176.094 -0.052 0.000 1.307 315 V CA 0.406 62.740 62.300 0.057 0.000 1.027 315 V CB -0.659 31.188 31.823 0.040 0.000 2.136 315 V HN -0.014 nan 8.190 nan 0.000 0.366 316 E N 0.633 120.803 120.200 -0.049 0.000 2.394 316 E HA 0.110 4.471 4.350 0.018 0.000 0.202 316 E C 1.378 177.912 176.600 -0.111 0.000 1.029 316 E CA 1.787 58.139 56.400 -0.080 0.000 0.855 316 E CB -1.108 28.559 29.700 -0.054 0.000 0.770 316 E HN 2.332 nan 8.360 nan 0.000 0.527 317 A N 0.840 123.597 122.820 -0.105 0.000 3.077 317 A HA 0.396 4.727 4.320 0.018 0.000 0.255 317 A C 1.527 179.009 177.584 -0.170 0.000 1.728 317 A CA 0.559 52.524 52.037 -0.121 0.000 1.383 317 A CB -0.643 18.291 19.000 -0.110 0.000 1.097 317 A HN 0.529 nan 8.150 nan 0.000 0.634 318 K N -0.666 119.594 120.400 -0.233 0.000 2.352 318 K HA 0.060 4.391 4.320 0.018 0.000 0.194 318 K C 1.170 177.698 176.600 -0.121 0.000 1.038 318 K CA 0.709 56.858 56.287 -0.231 0.000 1.023 318 K CB -0.122 32.208 32.500 -0.283 0.000 0.840 318 K HN 0.329 nan 8.250 nan 0.000 0.519 319 N N 1.511 120.146 118.700 -0.108 0.000 2.061 319 N HA -0.165 4.586 4.740 0.018 0.000 0.193 319 N C 1.288 176.764 175.510 -0.057 0.000 1.030 319 N CA 1.620 54.624 53.050 -0.076 0.000 0.856 319 N CB 0.088 38.528 38.487 -0.078 0.000 1.023 319 N HN 0.083 nan 8.380 nan 0.000 0.424 320 K N 0.431 120.790 120.400 -0.068 0.000 2.113 320 K HA -0.118 4.213 4.320 0.018 0.000 0.208 320 K C 1.921 178.529 176.600 0.014 0.000 1.047 320 K CA 0.963 57.229 56.287 -0.035 0.000 0.928 320 K CB -0.534 31.933 32.500 -0.055 0.000 0.716 320 K HN 0.439 nan 8.250 nan 0.000 0.446 321 I N 0.970 121.543 120.570 0.005 0.000 2.406 321 I HA -0.203 3.978 4.170 0.018 0.000 0.249 321 I C 1.985 178.116 176.117 0.022 0.000 1.122 321 I CA 0.909 62.225 61.300 0.027 0.000 1.431 321 I CB -0.161 37.851 38.000 0.020 0.000 1.087 321 I HN 0.246 nan 8.210 nan 0.000 0.424 322 E N 0.789 120.990 120.200 0.002 0.000 2.072 322 E HA -0.216 4.145 4.350 0.018 0.000 0.191 322 E C 1.954 178.568 176.600 0.023 0.000 0.985 322 E CA 0.984 57.390 56.400 0.010 0.000 0.801 322 E CB -0.141 29.554 29.700 -0.008 0.000 0.750 322 E HN 0.480 nan 8.360 nan 0.000 0.452 323 E N 1.078 121.288 120.200 0.018 0.000 2.038 323 E HA -0.205 4.156 4.350 0.018 0.000 0.195 323 E C 2.333 178.963 176.600 0.050 0.000 1.000 323 E CA 0.986 57.402 56.400 0.027 0.000 0.803 323 E CB -0.236 29.477 29.700 0.021 0.000 0.750 323 E HN 0.252 nan 8.360 nan 0.000 0.448 324 L N 0.521 121.781 121.223 0.061 0.000 2.043 324 L HA -0.249 4.102 4.340 0.018 0.000 0.212 324 L C 2.634 179.566 176.870 0.103 0.000 1.075 324 L CA 0.632 55.523 54.840 0.085 0.000 0.752 324 L CB -0.426 41.685 42.059 0.087 0.000 0.891 324 L HN 0.170 nan 8.230 nan 0.000 0.432 325 L N -0.059 121.220 121.223 0.094 0.000 1.989 325 L HA -0.215 4.136 4.340 0.018 0.000 0.211 325 L C 2.734 179.675 176.870 0.118 0.000 1.071 325 L CA 2.167 57.085 54.840 0.130 0.000 0.749 325 L CB -1.034 41.084 42.059 0.098 0.000 0.890 325 L HN 0.210 nan 8.230 nan 0.000 0.431 326 A N -1.829 121.033 122.820 0.070 0.000 1.873 326 A HA -0.253 4.078 4.320 0.018 0.000 0.218 326 A C 2.452 180.060 177.584 0.041 0.000 1.193 326 A CA 2.298 54.361 52.037 0.044 0.000 0.629 326 A CB -1.045 17.971 19.000 0.026 0.000 0.826 326 A HN 0.491 nan 8.150 nan 0.000 0.447 327 S N -0.284 115.449 115.700 0.055 0.000 2.353 327 S HA -0.134 4.347 4.470 0.018 0.000 0.222 327 S C 1.858 176.499 174.600 0.068 0.000 1.035 327 S CA 1.582 59.816 58.200 0.057 0.000 1.025 327 S CB -0.522 62.722 63.200 0.073 0.000 0.902 327 S HN 0.487 nan 8.310 nan 0.000 0.440 328 L N 0.743 122.042 121.223 0.126 0.000 2.079 328 L HA -0.139 4.212 4.340 0.018 0.000 0.210 328 L C 2.223 179.095 176.870 0.003 0.000 1.081 328 L CA 0.904 55.846 54.840 0.169 0.000 0.752 328 L CB -0.476 41.818 42.059 0.391 0.000 0.896 328 L HN 0.278 nan 8.230 nan 0.000 0.433 329 L N -0.570 120.649 121.223 -0.007 0.000 2.046 329 L HA -0.232 4.119 4.340 0.018 0.000 0.208 329 L C 2.454 179.232 176.870 -0.153 0.000 1.077 329 L CA 1.277 56.035 54.840 -0.137 0.000 0.747 329 L CB -0.645 41.377 42.059 -0.061 0.000 0.896 329 L HN 0.339 nan 8.230 nan 0.000 0.432 330 N N -0.129 118.521 118.700 -0.083 0.000 2.166 330 N HA -0.182 4.569 4.740 0.018 0.000 0.186 330 N C 2.001 177.449 175.510 -0.103 0.000 1.019 330 N CA 1.181 54.184 53.050 -0.078 0.000 0.856 330 N CB 0.126 38.591 38.487 -0.036 0.000 0.993 330 N HN 0.317 nan 8.380 nan 0.000 0.426 331 R N 0.133 120.570 120.500 -0.105 0.000 2.062 331 R HA -0.020 4.331 4.340 0.018 0.000 0.229 331 R C 2.085 178.185 176.300 -0.334 0.000 1.128 331 R CA 0.733 56.765 56.100 -0.113 0.000 0.960 331 R CB -0.614 29.695 30.300 0.015 0.000 0.855 331 R HN 0.074 nan 8.270 nan 0.000 0.432 332 V N 0.863 120.461 119.914 -0.525 0.000 2.788 332 V HA -0.180 3.951 4.120 0.018 0.000 0.251 332 V C 2.410 178.202 176.094 -0.502 0.000 1.068 332 V CA 0.920 62.715 62.300 -0.842 0.000 1.090 332 V CB -0.123 31.126 31.823 -0.957 0.000 0.710 332 V HN 0.499 nan 8.190 nan 0.000 0.467 333 C N 0.151 119.244 119.300 -0.345 0.000 3.038 333 C HA -0.261 4.210 4.460 0.018 0.000 0.289 333 C C 2.756 177.638 174.990 -0.180 0.000 1.190 333 C CA 1.880 60.765 59.018 -0.222 0.000 1.807 333 C CB -1.133 26.510 27.740 -0.163 0.000 1.951 333 C HN 0.640 nan 8.230 nan 0.000 0.414 334 Q N 0.330 120.047 119.800 -0.139 0.000 2.342 334 Q HA -0.326 4.025 4.340 0.018 0.000 0.219 334 Q C 1.444 177.394 176.000 -0.084 0.000 1.030 334 Q CA 2.742 58.489 55.803 -0.095 0.000 0.982 334 Q CB -1.079 27.616 28.738 -0.072 0.000 1.014 334 Q HN 0.939 nan 8.270 nan 0.000 0.420 335 D N -1.976 118.353 120.400 -0.118 0.000 2.149 335 D HA -0.047 4.604 4.640 0.018 0.000 0.201 335 D C 1.468 177.742 176.300 -0.044 0.000 0.972 335 D CA 2.201 56.166 54.000 -0.058 0.000 0.835 335 D CB -0.011 40.766 40.800 -0.037 0.000 0.966 335 D HN 0.349 nan 8.370 nan 0.000 0.476 336 G N -0.301 108.459 108.800 -0.067 0.000 2.659 336 G HA2 -0.296 3.675 3.960 0.018 0.000 0.212 336 G HA3 -0.296 3.675 3.960 0.018 0.000 0.212 336 G C 0.341 175.220 174.900 -0.035 0.000 1.226 336 G CA 0.039 45.113 45.100 -0.044 0.000 0.739 336 G HN 0.508 nan 8.290 nan 0.000 0.528 337 R N 1.349 121.841 120.500 -0.014 0.000 2.827 337 R HA 0.594 4.945 4.340 0.018 0.000 0.269 337 R C 0.304 176.587 176.300 -0.029 0.000 1.048 337 R CA 0.900 57.005 56.100 0.009 0.000 1.173 337 R CB 0.142 30.474 30.300 0.053 0.000 1.070 337 R HN 0.867 nan 8.270 nan 0.000 0.498 338 K N 1.640 122.048 120.400 0.012 0.000 2.426 338 K HA 0.452 4.783 4.320 0.018 0.000 0.251 338 K C -2.809 173.843 176.600 0.087 0.000 0.941 338 K CA -2.094 54.173 56.287 -0.033 0.000 0.808 338 K CB 1.237 33.692 32.500 -0.074 0.000 1.265 338 K HN 0.591 nan 8.250 nan 0.000 0.432 339 P HA 0.314 nan 4.420 nan 0.000 0.280 339 P C -0.547 176.867 177.300 0.190 0.000 1.244 339 P CA 0.032 63.237 63.100 0.176 0.000 0.784 339 P CB 0.602 32.400 31.700 0.164 0.000 0.913 340 H N 0.244 119.378 119.070 0.107 0.000 2.586 340 H HA 0.201 4.768 4.556 0.018 0.000 0.273 340 H C -0.124 175.270 175.328 0.111 0.000 0.997 340 H CA 0.198 56.301 56.048 0.091 0.000 1.177 340 H CB 0.913 30.714 29.762 0.065 0.000 1.471 340 H HN 0.383 nan 8.280 nan 0.000 0.538 341 T N 1.012 115.717 114.554 0.252 0.000 2.933 341 T HA 0.311 4.672 4.350 0.018 0.000 0.305 341 T C -1.014 173.792 174.700 0.177 0.000 1.092 341 T CA -0.475 61.733 62.100 0.181 0.000 1.008 341 T CB 3.010 71.965 68.868 0.144 0.000 1.102 341 T HN -0.091 nan 8.240 nan 0.000 0.469 342 V N 2.575 122.532 119.914 0.071 0.000 2.735 342 V HA 0.837 4.968 4.120 0.018 0.000 0.310 342 V C -0.939 175.110 176.094 -0.076 0.000 1.061 342 V CA -0.777 61.471 62.300 -0.087 0.000 0.913 342 V CB 1.958 33.678 31.823 -0.171 0.000 1.005 342 V HN 0.810 nan 8.190 nan 0.000 0.428 343 R N 4.236 124.659 120.500 -0.127 0.000 2.725 343 R HA 0.686 5.037 4.340 0.018 0.000 0.277 343 R C -2.296 173.959 176.300 -0.074 0.000 0.987 343 R CA -0.708 55.354 56.100 -0.064 0.000 0.901 343 R CB 2.037 32.322 30.300 -0.025 0.000 1.207 343 R HN 0.627 nan 8.270 nan 0.000 0.463 344 L N 4.180 125.384 121.223 -0.032 0.000 2.362 344 L HA 0.544 4.895 4.340 0.018 0.000 0.275 344 L C -0.928 175.940 176.870 -0.003 0.000 0.998 344 L CA -0.376 54.459 54.840 -0.008 0.000 0.820 344 L CB 1.951 44.025 42.059 0.025 0.000 1.270 344 L HN 0.533 nan 8.230 nan 0.000 0.415 345 I N 4.301 124.875 120.570 0.006 0.000 2.603 345 I HA 0.611 4.792 4.170 0.018 0.000 0.300 345 I C -0.415 175.701 176.117 -0.001 0.000 1.017 345 I CA -0.400 60.898 61.300 -0.003 0.000 1.098 345 I CB 1.934 39.934 38.000 -0.000 0.000 1.279 345 I HN 0.474 nan 8.210 nan 0.000 0.437 346 I N 1.740 122.294 120.570 -0.026 0.000 2.969 346 I HA 0.684 4.865 4.170 0.018 0.000 0.307 346 I C -0.992 175.094 176.117 -0.051 0.000 1.149 346 I CA -0.865 60.413 61.300 -0.036 0.000 1.008 346 I CB 2.185 40.142 38.000 -0.071 0.000 1.232 346 I HN 0.503 nan 8.210 nan 0.000 0.435 347 R N 3.910 124.370 120.500 -0.068 0.000 2.439 347 R HA 0.544 4.895 4.340 0.018 0.000 0.310 347 R C -0.750 175.510 176.300 -0.066 0.000 0.955 347 R CA -0.700 55.356 56.100 -0.073 0.000 0.853 347 R CB 1.622 31.865 30.300 -0.096 0.000 1.171 347 R HN 0.823 nan 8.270 nan 0.000 0.449 348 R N 1.444 121.913 120.500 -0.052 0.000 2.580 348 R HA 0.215 4.566 4.340 0.018 0.000 0.267 348 R C 0.722 177.002 176.300 -0.034 0.000 1.125 348 R CA 0.406 56.482 56.100 -0.040 0.000 1.188 348 R CB 0.093 30.371 30.300 -0.038 0.000 1.155 348 R HN 0.544 nan 8.270 nan 0.000 0.586 349 Y N -0.150 120.138 120.300 -0.020 0.000 2.557 349 Y HA 0.359 4.920 4.550 0.018 0.000 0.436 349 Y C 1.700 177.590 175.900 -0.017 0.000 1.403 349 Y CA -0.359 57.734 58.100 -0.011 0.000 1.960 349 Y CB -1.094 37.368 38.460 0.003 0.000 1.785 349 Y HN 0.977 nan 8.280 nan 0.000 0.640 350 S N -1.093 114.600 115.700 -0.011 0.000 3.687 350 S HA 0.168 4.649 4.470 0.018 0.000 0.619 350 S C 1.328 175.916 174.600 -0.021 0.000 2.483 350 S CA 2.236 60.428 58.200 -0.013 0.000 4.088 350 S CB -2.083 61.111 63.200 -0.010 0.000 0.326 350 S HN 2.877 nan 8.310 nan 0.000 0.982 351 S N 0.465 116.153 115.700 -0.019 0.000 2.569 351 S HA 0.526 5.007 4.470 0.018 0.000 0.274 351 S C 0.544 175.128 174.600 -0.026 0.000 1.353 351 S CA 1.458 59.645 58.200 -0.022 0.000 1.023 351 S CB -0.302 62.887 63.200 -0.017 0.000 0.876 351 S HN 2.151 nan 8.310 nan 0.000 0.540 352 E N 0.520 120.703 120.200 -0.028 0.000 2.261 352 E HA 0.541 4.902 4.350 0.018 0.000 0.239 352 E C 0.038 176.624 176.600 -0.024 0.000 0.991 352 E CA -0.528 55.853 56.400 -0.031 0.000 0.847 352 E CB -0.649 29.027 29.700 -0.039 0.000 1.223 352 E HN 1.061 nan 8.360 nan 0.000 0.446 353 K N 0.272 120.660 120.400 -0.019 0.000 2.336 353 K HA 0.461 4.792 4.320 0.018 0.000 0.290 353 K C 1.276 177.869 176.600 -0.011 0.000 1.067 353 K CA 0.589 56.869 56.287 -0.011 0.000 0.962 353 K CB -1.591 30.904 32.500 -0.008 0.000 1.008 353 K HN 1.305 nan 8.250 nan 0.000 0.467 354 H N -0.497 118.568 119.070 -0.008 0.000 2.483 354 H HA -0.104 4.463 4.556 0.018 0.000 0.292 354 H C 1.003 176.325 175.328 -0.010 0.000 1.128 354 H CA 2.851 58.891 56.048 -0.014 0.000 1.197 354 H CB -1.073 28.690 29.762 0.002 0.000 1.353 354 H HN 1.481 nan 8.280 nan 0.000 0.514 355 Y N -1.454 118.848 120.300 0.003 0.000 2.332 355 Y HA 0.606 5.167 4.550 0.018 0.000 0.326 355 Y C 0.789 176.686 175.900 -0.005 0.000 0.978 355 Y CA -1.088 57.015 58.100 0.004 0.000 1.205 355 Y CB 0.773 39.246 38.460 0.023 0.000 1.131 355 Y HN 1.201 nan 8.280 nan 0.000 0.462 356 G N 3.057 111.850 108.800 -0.013 0.000 2.509 356 G HA2 0.437 4.408 3.960 0.018 0.000 0.216 356 G HA3 0.437 4.408 3.960 0.018 0.000 0.216 356 G C -0.944 173.941 174.900 -0.025 0.000 3.092 356 G CA -0.910 44.180 45.100 -0.017 0.000 0.700 356 G HN 0.976 nan 8.290 nan 0.000 0.451 357 R N 0.721 121.206 120.500 -0.024 0.000 2.902 357 R HA 0.873 5.224 4.340 0.018 0.000 0.258 357 R C -0.696 175.588 176.300 -0.027 0.000 1.071 357 R CA -1.030 55.053 56.100 -0.029 0.000 1.024 357 R CB 2.137 32.421 30.300 -0.026 0.000 1.184 357 R HN 0.362 nan 8.270 nan 0.000 0.492 358 E N 0.280 120.460 120.200 -0.032 0.000 2.343 358 E HA 0.414 4.775 4.350 0.018 0.000 0.270 358 E C -1.427 175.155 176.600 -0.031 0.000 0.895 358 E CA -0.869 55.511 56.400 -0.033 0.000 0.767 358 E CB 2.593 32.267 29.700 -0.043 0.000 1.248 358 E HN 0.670 nan 8.360 nan 0.000 0.440 359 S N 1.708 117.393 115.700 -0.024 0.000 2.575 359 S HA 0.640 5.121 4.470 0.018 0.000 0.278 359 S C -0.907 173.684 174.600 -0.015 0.000 1.139 359 S CA -1.180 57.009 58.200 -0.018 0.000 0.954 359 S CB 1.523 64.718 63.200 -0.008 0.000 1.054 359 S HN 0.253 nan 8.310 nan 0.000 0.483 360 R N 1.897 122.388 120.500 -0.014 0.000 2.343 360 R HA 0.529 4.880 4.340 0.018 0.000 0.320 360 R C -0.723 175.576 176.300 -0.001 0.000 0.956 360 R CA -0.446 55.650 56.100 -0.006 0.000 0.836 360 R CB 1.327 31.624 30.300 -0.004 0.000 1.151 360 R HN 0.891 nan 8.270 nan 0.000 0.450 361 Q N 2.412 122.215 119.800 0.006 0.000 2.340 361 Q HA 0.638 4.989 4.340 0.018 0.000 0.268 361 Q C -1.144 174.867 176.000 0.019 0.000 1.031 361 Q CA -0.628 55.181 55.803 0.011 0.000 0.804 361 Q CB 1.664 30.411 28.738 0.016 0.000 1.286 361 Q HN 0.868 nan 8.270 nan 0.000 0.448 362 C N 1.389 120.703 119.300 0.024 0.000 3.086 362 C HA 0.774 5.245 4.460 0.018 0.000 0.311 362 C C -2.802 172.216 174.990 0.048 0.000 1.260 362 C CA -1.983 57.055 59.018 0.033 0.000 1.426 362 C CB 1.141 28.899 27.740 0.030 0.000 1.826 362 C HN 0.649 nan 8.230 nan 0.000 0.474 363 P HA 0.326 nan 4.420 nan 0.000 0.268 363 P C -0.604 176.736 177.300 0.066 0.000 1.208 363 P CA 0.119 63.264 63.100 0.075 0.000 0.777 363 P CB 0.354 32.098 31.700 0.073 0.000 0.875 364 I N 3.469 124.084 120.570 0.075 0.000 2.365 364 I HA 0.232 4.413 4.170 0.018 0.000 0.291 364 I C -1.923 174.204 176.117 0.016 0.000 1.004 364 I CA -2.194 59.139 61.300 0.056 0.000 1.311 364 I CB 1.048 39.093 38.000 0.075 0.000 1.401 364 I HN 0.213 nan 8.210 nan 0.000 0.491 365 P HA 0.111 nan 4.420 nan 0.000 0.275 365 P C 0.370 177.651 177.300 -0.031 0.000 1.228 365 P CA -0.335 62.765 63.100 -0.001 0.000 0.786 365 P CB 0.781 32.485 31.700 0.007 0.000 0.927 366 S N -0.258 115.421 115.700 -0.035 0.000 2.428 366 S HA -0.199 4.282 4.470 0.018 0.000 0.230 366 S C 2.046 176.620 174.600 -0.043 0.000 1.014 366 S CA 1.346 59.510 58.200 -0.059 0.000 0.957 366 S CB -1.826 61.350 63.200 -0.039 0.000 0.784 366 S HN 0.695 nan 8.310 nan 0.000 0.499 367 H N 1.404 120.459 119.070 -0.024 0.000 2.325 367 H HA -0.086 4.481 4.556 0.018 0.000 0.293 367 H C 2.634 177.945 175.328 -0.028 0.000 1.106 367 H CA 2.666 58.702 56.048 -0.020 0.000 1.247 367 H CB -1.134 28.622 29.762 -0.010 0.000 1.359 367 H HN 0.621 nan 8.280 nan 0.000 0.488 368 V N -0.567 119.330 119.914 -0.028 0.000 2.878 368 V HA 0.053 4.184 4.120 0.018 0.000 0.250 368 V C 2.398 178.463 176.094 -0.049 0.000 1.075 368 V CA 1.401 63.685 62.300 -0.026 0.000 1.096 368 V CB -0.482 31.338 31.823 -0.004 0.000 0.724 368 V HN 0.717 nan 8.190 nan 0.000 0.467 369 I N 0.301 120.823 120.570 -0.079 0.000 2.069 369 I HA -0.209 3.972 4.170 0.018 0.000 0.237 369 I C 2.079 178.136 176.117 -0.100 0.000 1.053 369 I CA 1.550 62.777 61.300 -0.122 0.000 1.311 369 I CB -0.420 37.455 38.000 -0.207 0.000 1.030 369 I HN 0.417 nan 8.210 nan 0.000 0.398 380 M N 0.761 120.360 119.600 -0.002 0.000 2.287 380 M HA -0.036 4.455 4.480 0.018 0.000 0.266 380 M C 2.281 178.591 176.300 0.017 0.000 1.079 380 M CA 2.336 57.642 55.300 0.011 0.000 1.146 380 M CB 0.400 33.007 32.600 0.011 0.000 1.374 380 M HN 0.755 nan 8.290 nan 0.000 0.435 381 T N -0.743 113.816 114.554 0.008 0.000 2.833 381 T HA -0.004 4.357 4.350 0.018 0.000 0.269 381 T C -0.811 173.894 174.700 0.009 0.000 1.054 381 T CA 0.781 62.884 62.100 0.006 0.000 1.135 381 T CB -1.780 67.087 68.868 -0.002 0.000 0.869 381 T HN 0.277 nan 8.240 nan 0.000 0.466 382 P HA -0.018 nan 4.420 nan 0.000 0.217 382 P C 1.826 179.142 177.300 0.027 0.000 1.150 382 P CA 0.920 64.028 63.100 0.014 0.000 0.832 382 P CB -0.216 31.491 31.700 0.011 0.000 0.787 383 M N -0.520 119.105 119.600 0.040 0.000 2.117 383 M HA -0.098 4.393 4.480 0.018 0.000 0.262 383 M C 2.199 178.529 176.300 0.049 0.000 1.065 383 M CA 1.281 56.621 55.300 0.067 0.000 1.114 383 M CB -1.462 31.207 32.600 0.115 0.000 1.361 383 M HN -0.187 nan 8.290 nan 0.000 0.408 384 V N 0.548 120.483 119.914 0.035 0.000 2.278 384 V HA -0.307 3.824 4.120 0.018 0.000 0.251 384 V C 1.972 178.069 176.094 0.005 0.000 1.062 384 V CA 2.225 64.534 62.300 0.015 0.000 1.038 384 V CB -0.825 31.000 31.823 0.004 0.000 0.646 384 V HN 0.354 nan 8.190 nan 0.000 0.447 385 D N -0.464 119.940 120.400 0.008 0.000 2.117 385 D HA -0.098 4.553 4.640 0.018 0.000 0.198 385 D C 2.154 178.464 176.300 0.018 0.000 0.982 385 D CA 1.605 55.609 54.000 0.007 0.000 0.828 385 D CB -0.259 40.544 40.800 0.006 0.000 0.967 385 D HN 0.409 nan 8.370 nan 0.000 0.464 386 I N 0.610 121.195 120.570 0.025 0.000 2.118 386 I HA -0.224 3.957 4.170 0.018 0.000 0.241 386 I C 2.437 178.575 176.117 0.034 0.000 1.070 386 I CA 1.310 62.628 61.300 0.030 0.000 1.327 386 I CB -1.278 36.742 38.000 0.034 0.000 1.034 386 I HN 0.089 nan 8.210 nan 0.000 0.405 387 L N -1.168 120.072 121.223 0.029 0.000 2.013 387 L HA -0.280 4.071 4.340 0.018 0.000 0.212 387 L C 2.760 179.677 176.870 0.078 0.000 1.073 387 L CA 2.402 57.265 54.840 0.039 0.000 0.753 387 L CB -1.155 40.917 42.059 0.021 0.000 0.890 387 L HN 0.511 nan 8.230 nan 0.000 0.432 388 M N 0.366 119.990 119.600 0.041 0.000 2.149 388 M HA -0.200 4.291 4.480 0.018 0.000 0.261 388 M C 2.549 178.917 176.300 0.113 0.000 1.064 388 M CA 2.398 57.719 55.300 0.035 0.000 1.102 388 M CB -1.055 31.521 32.600 -0.040 0.000 1.369 388 M HN 0.277 nan 8.290 nan 0.000 0.408 389 K N 0.087 120.537 120.400 0.082 0.000 2.057 389 K HA -0.035 4.296 4.320 0.018 0.000 0.206 389 K C 1.914 178.574 176.600 0.101 0.000 1.050 389 K CA 1.774 58.112 56.287 0.084 0.000 0.935 389 K CB -1.600 30.931 32.500 0.052 0.000 0.715 389 K HN 0.573 nan 8.250 nan 0.000 0.439 390 L N -1.453 119.826 121.223 0.094 0.000 2.046 390 L HA -0.006 4.345 4.340 0.018 0.000 0.208 390 L C 2.624 179.551 176.870 0.095 0.000 1.077 390 L CA 1.460 56.344 54.840 0.073 0.000 0.747 390 L CB -0.718 41.372 42.059 0.052 0.000 0.896 390 L HN 0.332 nan 8.230 nan 0.000 0.432 391 F N 1.495 121.447 119.950 0.004 0.000 2.063 391 F HA -0.310 4.228 4.527 0.018 0.000 0.298 391 F C 2.709 178.515 175.800 0.010 0.000 1.105 391 F CA 1.832 59.837 58.000 0.010 0.000 1.215 391 F CB -0.173 38.834 39.000 0.011 0.000 0.972 391 F HN -0.132 nan 8.300 nan 0.000 0.483 392 R N -0.050 120.617 120.500 0.278 0.000 2.189 392 R HA -0.120 4.231 4.340 0.018 0.000 0.218 392 R C 2.178 178.509 176.300 0.053 0.000 1.074 392 R CA 0.982 57.188 56.100 0.177 0.000 0.991 392 R CB -0.590 29.806 30.300 0.159 0.000 0.883 392 R HN 0.426 nan 8.270 nan 0.000 0.457 393 N N 0.007 118.724 118.700 0.029 0.000 2.166 393 N HA -0.099 4.652 4.740 0.018 0.000 0.186 393 N C 0.488 175.976 175.510 -0.037 0.000 1.019 393 N CA 0.818 53.868 53.050 -0.000 0.000 0.856 393 N CB 0.224 38.713 38.487 0.003 0.000 0.993 393 N HN 0.125 nan 8.380 nan 0.000 0.426 405 L N 1.277 122.171 121.223 -0.548 0.000 2.408 405 L HA 0.980 5.331 4.340 0.018 0.000 0.268 405 L C -1.045 175.754 176.870 -0.117 0.000 0.986 405 L CA -1.282 53.309 54.840 -0.416 0.000 0.820 405 L CB 1.408 43.341 42.059 -0.210 0.000 1.303 405 L HN 0.382 nan 8.230 nan 0.000 0.411 406 L N 2.953 124.206 121.223 0.050 0.000 2.376 406 L HA 0.817 5.168 4.340 0.018 0.000 0.275 406 L C 0.074 177.022 176.870 0.130 0.000 0.987 406 L CA -0.672 54.278 54.840 0.182 0.000 0.828 406 L CB 2.191 44.468 42.059 0.364 0.000 1.249 406 L HN 0.940 nan 8.230 nan 0.000 0.409 407 S N 2.085 117.835 115.700 0.084 0.000 2.549 407 S HA 0.801 5.282 4.470 0.018 0.000 0.280 407 S C -0.829 173.794 174.600 0.039 0.000 1.109 407 S CA -0.847 57.394 58.200 0.068 0.000 0.905 407 S CB 2.240 65.472 63.200 0.053 0.000 1.081 407 S HN 0.142 nan 8.310 nan 0.000 0.477 408 V N 0.800 120.728 119.914 0.023 0.000 2.547 408 V HA 0.714 4.845 4.120 0.018 0.000 0.299 408 V C -0.234 175.826 176.094 -0.056 0.000 1.040 408 V CA -0.683 61.580 62.300 -0.061 0.000 0.913 408 V CB 1.326 33.091 31.823 -0.097 0.000 0.992 408 V HN 1.179 nan 8.190 nan 0.000 0.449 409 C N 5.436 124.653 119.300 -0.137 0.000 2.516 409 C HA 0.681 5.152 4.460 0.018 0.000 0.338 409 C C -0.758 174.150 174.990 -0.138 0.000 1.132 409 C CA -0.804 58.193 59.018 -0.034 0.000 1.310 409 C CB -0.112 27.645 27.740 0.029 0.000 1.898 409 C HN 0.722 nan 8.230 nan 0.000 0.452 410 F N 5.198 125.245 119.950 0.161 0.000 2.394 410 F HA 0.649 5.187 4.527 0.018 0.000 0.340 410 F C 1.166 177.085 175.800 0.199 0.000 1.105 410 F CA 0.048 58.142 58.000 0.157 0.000 1.124 410 F CB 1.002 40.083 39.000 0.135 0.000 1.145 410 F HN 0.937 nan 8.300 nan 0.000 0.505 411 C N 0.575 120.077 119.300 0.335 0.000 3.275 411 C HA 0.529 5.000 4.460 0.018 0.000 0.373 411 C C 0.186 175.313 174.990 0.227 0.000 1.934 411 C CA -1.312 57.861 59.018 0.258 0.000 1.228 411 C CB 1.355 29.195 27.740 0.167 0.000 2.317 411 C HN 1.010 nan 8.230 nan 0.000 0.437 412 N N 0.146 118.944 118.700 0.163 0.000 2.708 412 N HA -0.140 4.611 4.740 0.018 0.000 0.255 412 N C -0.732 174.865 175.510 0.145 0.000 1.046 412 N CA -0.066 53.057 53.050 0.122 0.000 0.715 412 N CB -0.343 38.217 38.487 0.121 0.000 0.895 412 N HN 0.625 nan 8.380 nan 0.000 0.545 413 L N 0.952 122.266 121.223 0.152 0.000 2.439 413 L HA 0.358 4.709 4.340 0.018 0.000 0.269 413 L C 0.858 177.768 176.870 0.068 0.000 1.179 413 L CA 0.936 55.871 54.840 0.159 0.000 0.828 413 L CB 1.064 43.238 42.059 0.191 0.000 1.106 413 L HN 0.301 nan 8.230 nan 0.000 0.467 414 K N 0.000 120.443 120.400 0.071 0.000 2.780 414 K HA 0.000 4.331 4.320 0.018 0.000 0.191 414 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 414 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543