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 2gam_1_C DATA FIRST_RESID 44 DATA SEQUENCE RHLELXXXXX XXNVNCTKIL QGDPEEIQKV KLEILTVQFK KRPRWTPHDY DATA SEQUENCE INMTRDCASF IRTRKYIVEP LTKEEVGFPI AYSIVVHHKI EMLDRLLRAI DATA SEQUENCE YMPQNFYCIH VDRKAEESFL AAVQGIASCF DNVFVASQLE SVVYASWTRV DATA SEQUENCE KADLNCMKDL YRMNANWKYL INLCGMDFPI KTNLEIVRKL KCSTGENNLE DATA SEQUENCE TEKMPPNKEE RWKKRYAVVD GKLTNTGIVK APPPLKTPLF SGSAYFVVTR DATA SEQUENCE EYVGYVLENE NIQKLMEWAQ DTYSPDEFLW ATIQRIPEVP GSFPSSNKYD DATA SEQUENCE LSDMNAIARF VKWQYFEGDV SNGAPYPPCS GVHVRSVCVF GAGDLSWMLR DATA SEQUENCE QHHLFANKFD MDVDPFAIQC LDEHLRRKAL E 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 44 R HA 0.000 nan 4.340 nan 0.000 0.208 44 R C 0.000 176.095 176.300 -0.341 0.000 0.893 44 R CA 0.000 55.951 56.100 -0.249 0.000 0.921 44 R CB 0.000 30.242 30.300 -0.096 0.000 0.687 45 H N 2.082 121.154 119.070 0.003 0.000 2.410 45 H HA 0.349 4.905 4.556 -0.000 0.000 0.232 45 H C 0.276 175.606 175.328 0.003 0.000 1.535 45 H CA 0.109 56.159 56.048 0.003 0.000 1.310 45 H CB 0.317 30.082 29.762 0.005 0.000 1.518 45 H HN 0.276 nan 8.280 nan 0.000 0.545 46 L N -0.128 121.138 121.223 0.071 0.000 2.993 46 L HA 0.180 4.519 4.340 -0.001 0.000 0.264 46 L C 0.858 177.743 176.870 0.024 0.000 1.154 46 L CA 0.105 54.971 54.840 0.043 0.000 0.972 46 L CB 0.906 42.978 42.059 0.021 0.000 1.373 46 L HN 0.244 nan 8.230 nan 0.000 0.564 47 E N 1.322 121.538 120.200 0.027 0.000 2.422 47 E HA 0.261 4.611 4.350 -0.001 0.000 0.260 47 E C -0.571 176.043 176.600 0.022 0.000 1.108 47 E CA 0.121 56.530 56.400 0.016 0.000 0.943 47 E CB 1.024 30.735 29.700 0.019 0.000 0.961 47 E HN 0.142 nan 8.360 nan 0.000 0.443 57 V N 1.329 121.236 119.914 -0.012 0.000 2.583 57 V HA 0.366 4.486 4.120 -0.001 0.000 0.287 57 V C -0.204 175.877 176.094 -0.022 0.000 1.051 57 V CA -0.455 61.802 62.300 -0.072 0.000 1.010 57 V CB 1.108 32.817 31.823 -0.190 0.000 0.988 57 V HN 0.422 nan 8.190 nan 0.000 0.478 58 N N 5.229 123.907 118.700 -0.037 0.000 2.415 58 N HA 0.114 4.854 4.740 -0.001 0.000 0.246 58 N C 0.856 176.361 175.510 -0.008 0.000 1.078 58 N CA 0.019 53.060 53.050 -0.014 0.000 0.942 58 N CB 0.842 39.317 38.487 -0.020 0.000 1.140 58 N HN 0.856 nan 8.380 nan 0.000 0.501 59 C N 1.869 121.179 119.300 0.016 0.000 2.429 59 C HA -0.111 4.349 4.460 -0.001 0.000 0.277 59 C C 2.501 177.494 174.990 0.006 0.000 1.262 59 C CA 0.882 59.916 59.018 0.026 0.000 1.733 59 C CB -0.826 26.944 27.740 0.050 0.000 2.010 59 C HN 0.729 nan 8.230 nan 0.000 0.483 60 T N 0.917 115.476 114.554 0.007 0.000 2.635 60 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 60 T C 1.778 176.469 174.700 -0.016 0.000 1.040 60 T CA 1.479 63.577 62.100 -0.003 0.000 1.156 60 T CB -0.294 68.577 68.868 0.005 0.000 0.863 60 T HN 0.605 nan 8.240 nan 0.000 0.430 61 K N 0.378 120.770 120.400 -0.014 0.000 2.160 61 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 61 K C 2.147 178.734 176.600 -0.020 0.000 1.047 61 K CA 0.923 57.199 56.287 -0.018 0.000 0.930 61 K CB -0.225 32.261 32.500 -0.023 0.000 0.720 61 K HN 0.292 nan 8.250 nan 0.000 0.450 62 I N 0.623 121.180 120.570 -0.021 0.000 2.202 62 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 62 I C 2.061 178.169 176.117 -0.016 0.000 1.091 62 I CA 1.148 62.438 61.300 -0.015 0.000 1.368 62 I CB -0.787 37.211 38.000 -0.004 0.000 1.058 62 I HN 0.099 nan 8.210 nan 0.000 0.410 63 L N 0.384 121.582 121.223 -0.041 0.000 2.265 63 L HA -0.163 4.177 4.340 -0.001 0.000 0.215 63 L C 2.481 179.317 176.870 -0.056 0.000 1.117 63 L CA 1.524 56.315 54.840 -0.082 0.000 0.782 63 L CB -0.802 41.154 42.059 -0.172 0.000 0.914 63 L HN 0.334 nan 8.230 nan 0.000 0.441 64 Q N -1.062 118.719 119.800 -0.032 0.000 2.302 64 Q HA 0.215 4.555 4.340 -0.001 0.000 0.202 64 Q C 1.138 177.140 176.000 0.003 0.000 0.936 64 Q CA 0.684 56.476 55.803 -0.017 0.000 0.886 64 Q CB 0.250 28.979 28.738 -0.014 0.000 0.986 64 Q HN 0.494 nan 8.270 nan 0.000 0.487 65 G N 2.441 111.246 108.800 0.007 0.000 2.226 65 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.176 65 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.176 65 G C -0.829 174.078 174.900 0.012 0.000 1.042 65 G CA -0.068 45.045 45.100 0.022 0.000 0.732 65 G HN 0.268 nan 8.290 nan 0.000 0.494 66 D N 0.270 120.669 120.400 -0.001 0.000 2.339 66 D HA 0.441 5.080 4.640 -0.001 0.000 0.256 66 D C -0.331 175.962 176.300 -0.012 0.000 1.214 66 D CA -2.128 51.867 54.000 -0.008 0.000 0.877 66 D CB 1.208 41.999 40.800 -0.016 0.000 1.111 66 D HN 0.128 nan 8.370 nan 0.000 0.478 67 P HA -0.131 nan 4.420 nan 0.000 0.219 67 P C 0.729 178.014 177.300 -0.025 0.000 1.146 67 P CA 1.060 64.153 63.100 -0.012 0.000 0.808 67 P CB 0.329 32.025 31.700 -0.007 0.000 0.779 68 E N -0.264 119.919 120.200 -0.028 0.000 2.007 68 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 68 E C 2.004 178.570 176.600 -0.056 0.000 0.999 68 E CA 1.086 57.464 56.400 -0.038 0.000 0.811 68 E CB -0.477 29.203 29.700 -0.034 0.000 0.762 68 E HN 0.168 nan 8.360 nan 0.000 0.450 69 E N 0.955 121.120 120.200 -0.060 0.000 2.065 69 E HA -0.206 4.143 4.350 -0.001 0.000 0.201 69 E C 1.982 178.519 176.600 -0.105 0.000 1.016 69 E CA 1.184 57.532 56.400 -0.087 0.000 0.818 69 E CB -0.240 29.416 29.700 -0.073 0.000 0.749 69 E HN 0.247 nan 8.360 nan 0.000 0.453 70 I N 0.115 120.643 120.570 -0.071 0.000 2.194 70 I HA -0.318 3.851 4.170 -0.001 0.000 0.246 70 I C 2.425 178.496 176.117 -0.077 0.000 1.093 70 I CA 1.415 62.677 61.300 -0.063 0.000 1.355 70 I CB -0.283 37.701 38.000 -0.026 0.000 1.046 70 I HN 0.178 nan 8.210 nan 0.000 0.413 71 Q N 1.493 121.251 119.800 -0.069 0.000 2.187 71 Q HA -0.172 4.168 4.340 -0.001 0.000 0.199 71 Q C 2.080 178.021 176.000 -0.099 0.000 0.957 71 Q CA 1.466 57.228 55.803 -0.069 0.000 0.857 71 Q CB -0.155 28.552 28.738 -0.050 0.000 0.929 71 Q HN 0.350 nan 8.270 nan 0.000 0.453 72 K N -0.314 120.015 120.400 -0.118 0.000 2.032 72 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 72 K C 1.776 178.239 176.600 -0.228 0.000 1.048 72 K CA 1.946 58.142 56.287 -0.152 0.000 0.927 72 K CB -0.181 32.228 32.500 -0.152 0.000 0.712 72 K HN 0.258 nan 8.250 nan 0.000 0.441 73 V N -1.585 118.157 119.914 -0.288 0.000 2.407 73 V HA -0.061 4.058 4.120 -0.001 0.000 0.245 73 V C 2.020 177.951 176.094 -0.271 0.000 1.041 73 V CA 1.242 63.283 62.300 -0.432 0.000 1.040 73 V CB -0.692 30.799 31.823 -0.552 0.000 0.671 73 V HN 0.195 nan 8.190 nan 0.000 0.455 74 K N 0.026 120.329 120.400 -0.161 0.000 2.293 74 K HA -0.122 4.198 4.320 -0.001 0.000 0.204 74 K C 1.990 178.532 176.600 -0.098 0.000 1.045 74 K CA 2.028 58.258 56.287 -0.095 0.000 0.933 74 K CB -0.336 32.128 32.500 -0.061 0.000 0.736 74 K HN 0.556 nan 8.250 nan 0.000 0.463 75 L N -0.489 120.660 121.223 -0.124 0.000 2.130 75 L HA -0.069 4.271 4.340 -0.001 0.000 0.200 75 L C 2.406 179.199 176.870 -0.129 0.000 1.075 75 L CA 0.769 55.547 54.840 -0.103 0.000 0.768 75 L CB -0.380 41.625 42.059 -0.090 0.000 0.933 75 L HN 0.164 nan 8.230 nan 0.000 0.451 76 E N 1.053 121.131 120.200 -0.203 0.000 2.267 76 E HA -0.220 4.129 4.350 -0.001 0.000 0.197 76 E C 2.095 178.474 176.600 -0.369 0.000 0.998 76 E CA 1.012 57.260 56.400 -0.254 0.000 0.830 76 E CB -0.028 29.473 29.700 -0.332 0.000 0.751 76 E HN 0.494 nan 8.360 nan 0.000 0.491 77 I N 0.532 120.885 120.570 -0.362 0.000 2.830 77 I HA -0.208 3.962 4.170 -0.001 0.000 0.263 77 I C 1.858 177.989 176.117 0.024 0.000 1.230 77 I CA 0.566 61.723 61.300 -0.237 0.000 1.480 77 I CB -0.040 37.915 38.000 -0.075 0.000 1.095 77 I HN 0.203 nan 8.210 nan 0.000 0.455 78 L N -0.295 120.922 121.223 -0.009 0.000 2.375 78 L HA 0.065 4.404 4.340 -0.001 0.000 0.215 78 L C 1.047 177.950 176.870 0.055 0.000 1.108 78 L CA 0.107 54.965 54.840 0.031 0.000 0.830 78 L CB -0.600 41.462 42.059 0.005 0.000 0.959 78 L HN 0.125 nan 8.230 nan 0.000 0.457 79 T N 0.029 114.617 114.554 0.056 0.000 2.856 79 T HA -0.045 4.304 4.350 -0.001 0.000 0.329 79 T C 1.362 176.131 174.700 0.114 0.000 1.094 79 T CA -0.079 62.069 62.100 0.080 0.000 1.112 79 T CB 1.805 70.730 68.868 0.095 0.000 1.009 79 T HN -0.122 nan 8.240 nan 0.000 0.550 80 V N 1.677 121.640 119.914 0.082 0.000 3.052 80 V HA -0.056 4.064 4.120 -0.001 0.000 0.254 80 V C 2.471 178.609 176.094 0.074 0.000 1.100 80 V CA 1.112 63.454 62.300 0.069 0.000 1.112 80 V CB -0.409 31.439 31.823 0.042 0.000 0.738 80 V HN 0.775 nan 8.190 nan 0.000 0.469 81 Q N 0.717 120.573 119.800 0.093 0.000 2.016 81 Q HA -0.179 4.161 4.340 -0.001 0.000 0.200 81 Q C 1.949 178.020 176.000 0.119 0.000 0.978 81 Q CA 2.068 57.925 55.803 0.089 0.000 0.833 81 Q CB -0.588 28.207 28.738 0.095 0.000 0.895 81 Q HN 0.463 nan 8.270 nan 0.000 0.427 82 F N 1.986 121.947 119.950 0.019 0.000 2.010 82 F HA -0.203 4.324 4.527 -0.001 0.000 0.296 82 F C 2.054 177.858 175.800 0.007 0.000 1.146 82 F CA 2.609 60.624 58.000 0.025 0.000 1.181 82 F CB -0.644 38.390 39.000 0.056 0.000 0.965 82 F HN 0.276 nan 8.300 nan 0.000 0.480 83 K N -0.131 120.357 120.400 0.147 0.000 2.097 83 K HA -0.272 4.047 4.320 -0.001 0.000 0.214 83 K C 0.602 177.154 176.600 -0.079 0.000 1.052 83 K CA 2.070 58.371 56.287 0.024 0.000 0.932 83 K CB -0.763 31.781 32.500 0.074 0.000 0.716 83 K HN 0.082 nan 8.250 nan 0.000 0.455 84 K N 2.199 122.569 120.400 -0.050 0.000 2.333 84 K HA 0.138 4.457 4.320 -0.001 0.000 0.241 84 K C -0.563 175.976 176.600 -0.101 0.000 1.193 84 K CA -0.259 55.990 56.287 -0.063 0.000 1.142 84 K CB 0.669 33.154 32.500 -0.025 0.000 1.731 84 K HN 0.382 nan 8.250 nan 0.000 0.344 85 R N -0.657 119.736 120.500 -0.178 0.000 2.902 85 R HA 0.602 4.942 4.340 -0.001 0.000 0.258 85 R C -2.358 173.837 176.300 -0.175 0.000 1.071 85 R CA -2.284 53.691 56.100 -0.207 0.000 1.024 85 R CB 0.008 30.082 30.300 -0.376 0.000 1.184 85 R HN -0.095 nan 8.270 nan 0.000 0.492 86 P HA 0.046 nan 4.420 nan 0.000 0.257 86 P C -1.065 176.118 177.300 -0.194 0.000 1.227 86 P CA 0.135 63.143 63.100 -0.153 0.000 0.981 86 P CB 0.229 31.826 31.700 -0.170 0.000 1.044 87 R N 2.997 123.435 120.500 -0.104 0.000 2.255 87 R HA 0.233 4.572 4.340 -0.001 0.000 0.326 87 R C -0.251 176.119 176.300 0.116 0.000 0.986 87 R CA -0.617 55.452 56.100 -0.052 0.000 0.847 87 R CB 0.467 30.746 30.300 -0.035 0.000 1.111 87 R HN 0.406 nan 8.270 nan 0.000 0.452 88 W N 2.234 123.543 121.300 0.015 0.000 2.381 88 W HA 0.063 4.722 4.660 -0.001 0.000 0.321 88 W C 1.094 177.683 176.519 0.116 0.000 1.407 88 W CA -0.025 57.340 57.345 0.034 0.000 1.274 88 W CB 0.232 29.698 29.460 0.011 0.000 1.310 88 W HN 0.325 nan 8.180 nan 0.000 0.551 89 T N 4.848 119.581 114.554 0.298 0.000 2.847 89 T HA 0.214 4.563 4.350 -0.001 0.000 0.279 89 T C -1.301 173.561 174.700 0.270 0.000 0.984 89 T CA -1.783 60.449 62.100 0.220 0.000 0.988 89 T CB 1.295 70.233 68.868 0.117 0.000 1.040 89 T HN 0.067 nan 8.240 nan 0.000 0.528 90 P HA -0.085 nan 4.420 nan 0.000 0.215 90 P C 1.284 178.737 177.300 0.255 0.000 1.157 90 P CA 1.404 64.676 63.100 0.287 0.000 0.868 90 P CB -0.014 31.847 31.700 0.269 0.000 0.788 91 H N -0.771 118.336 119.070 0.062 0.000 2.390 91 H HA -0.150 4.405 4.556 -0.001 0.000 0.298 91 H C 1.513 176.810 175.328 -0.051 0.000 1.106 91 H CA 1.014 57.065 56.048 0.005 0.000 1.297 91 H CB -0.173 29.592 29.762 0.004 0.000 1.375 91 H HN 0.186 nan 8.280 nan 0.000 0.509 92 D N 0.135 120.568 120.400 0.055 0.000 2.144 92 D HA -0.156 4.484 4.640 -0.001 0.000 0.199 92 D C 1.786 177.863 176.300 -0.371 0.000 0.984 92 D CA 1.128 55.014 54.000 -0.189 0.000 0.834 92 D CB -0.286 40.344 40.800 -0.284 0.000 0.955 92 D HN 0.450 nan 8.370 nan 0.000 0.465 93 Y N 0.966 121.145 120.300 -0.202 0.000 2.263 93 Y HA -0.034 4.516 4.550 -0.001 0.000 0.292 93 Y C 2.494 178.227 175.900 -0.278 0.000 1.130 93 Y CA 0.480 58.423 58.100 -0.261 0.000 1.179 93 Y CB -0.056 38.303 38.460 -0.168 0.000 0.998 93 Y HN -0.089 nan 8.280 nan 0.000 0.532 94 I N -0.055 120.480 120.570 -0.059 0.000 2.179 94 I HA -0.368 3.801 4.170 -0.001 0.000 0.242 94 I C 2.313 178.324 176.117 -0.178 0.000 1.088 94 I CA 1.768 62.989 61.300 -0.132 0.000 1.357 94 I CB -0.502 37.420 38.000 -0.131 0.000 1.051 94 I HN 0.356 nan 8.210 nan 0.000 0.409 95 N N 0.835 119.430 118.700 -0.175 0.000 2.120 95 N HA -0.181 4.558 4.740 -0.001 0.000 0.188 95 N C 2.088 177.479 175.510 -0.198 0.000 1.024 95 N CA 1.112 54.058 53.050 -0.172 0.000 0.852 95 N CB 0.064 38.461 38.487 -0.150 0.000 1.003 95 N HN 0.252 nan 8.380 nan 0.000 0.424 96 M N -0.043 119.396 119.600 -0.268 0.000 2.254 96 M HA -0.081 4.399 4.480 -0.001 0.000 0.265 96 M C 1.811 177.953 176.300 -0.264 0.000 1.066 96 M CA 1.312 56.451 55.300 -0.269 0.000 1.123 96 M CB -0.171 32.190 32.600 -0.399 0.000 1.388 96 M HN 0.276 nan 8.290 nan 0.000 0.425 97 T N -2.574 111.751 114.554 -0.381 0.000 3.169 97 T HA 0.122 4.472 4.350 -0.001 0.000 0.250 97 T C 1.398 175.925 174.700 -0.288 0.000 1.111 97 T CA -0.025 61.787 62.100 -0.481 0.000 1.010 97 T CB -0.245 68.254 68.868 -0.615 0.000 0.984 97 T HN 0.318 nan 8.240 nan 0.000 0.537 98 R N 0.865 121.241 120.500 -0.207 0.000 2.280 98 R HA 0.093 4.432 4.340 -0.001 0.000 0.207 98 R C 0.078 176.300 176.300 -0.129 0.000 1.043 98 R CA 0.804 56.811 56.100 -0.155 0.000 1.006 98 R CB 0.048 30.271 30.300 -0.129 0.000 0.885 98 R HN 0.375 nan 8.270 nan 0.000 0.467 99 D N -0.799 119.526 120.400 -0.124 0.000 2.400 99 D HA 0.113 4.753 4.640 -0.001 0.000 0.272 99 D C 0.622 176.876 176.300 -0.077 0.000 1.220 99 D CA -0.476 53.471 54.000 -0.089 0.000 0.897 99 D CB 0.125 40.888 40.800 -0.061 0.000 1.134 99 D HN -0.082 nan 8.370 nan 0.000 0.507 100 C N 2.132 121.360 119.300 -0.121 0.000 2.363 100 C HA -0.224 4.236 4.460 -0.001 0.000 0.274 100 C C 2.821 177.760 174.990 -0.085 0.000 1.183 100 C CA 1.372 60.305 59.018 -0.141 0.000 1.771 100 C CB -1.214 26.389 27.740 -0.228 0.000 2.059 100 C HN 0.774 nan 8.230 nan 0.000 0.455 101 A N -0.428 122.344 122.820 -0.079 0.000 1.917 101 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 101 A C 2.322 179.891 177.584 -0.026 0.000 1.182 101 A CA 2.610 54.614 52.037 -0.055 0.000 0.633 101 A CB -1.032 17.943 19.000 -0.043 0.000 0.819 101 A HN 0.564 nan 8.150 nan 0.000 0.448 102 S N -1.859 113.837 115.700 -0.006 0.000 2.345 102 S HA -0.104 4.365 4.470 -0.001 0.000 0.220 102 S C 1.719 176.342 174.600 0.038 0.000 1.031 102 S CA 1.377 59.583 58.200 0.010 0.000 0.996 102 S CB -0.516 62.688 63.200 0.007 0.000 0.882 102 S HN 0.583 nan 8.310 nan 0.000 0.445 103 F N 2.500 122.389 119.950 -0.101 0.000 2.025 103 F HA -0.110 4.416 4.527 -0.000 0.000 0.297 103 F C 1.905 177.680 175.800 -0.041 0.000 1.132 103 F CA 1.834 59.779 58.000 -0.092 0.000 1.191 103 F CB -0.740 38.167 39.000 -0.155 0.000 0.963 103 F HN 0.208 nan 8.300 nan 0.000 0.481 104 I N 0.004 120.479 120.570 -0.160 0.000 2.502 104 I HA -0.306 3.864 4.170 -0.001 0.000 0.258 104 I C 2.561 178.635 176.117 -0.072 0.000 1.172 104 I CA 1.568 62.747 61.300 -0.202 0.000 1.430 104 I CB -0.479 37.422 38.000 -0.165 0.000 1.086 104 I HN 0.250 nan 8.210 nan 0.000 0.440 105 R N -0.246 120.221 120.500 -0.056 0.000 2.206 105 R HA -0.007 4.333 4.340 -0.001 0.000 0.198 105 R C 2.079 178.369 176.300 -0.017 0.000 0.986 105 R CA 0.804 56.896 56.100 -0.013 0.000 1.029 105 R CB 0.166 30.465 30.300 -0.001 0.000 0.966 105 R HN 0.162 nan 8.270 nan 0.000 0.487 106 T N 0.701 115.229 114.554 -0.044 0.000 2.770 106 T HA 0.052 4.401 4.350 -0.001 0.000 0.258 106 T C 1.554 176.244 174.700 -0.018 0.000 1.039 106 T CA 0.618 62.708 62.100 -0.017 0.000 1.143 106 T CB 0.023 68.894 68.868 0.004 0.000 0.866 106 T HN 0.116 nan 8.240 nan 0.000 0.428 107 R N 1.285 121.715 120.500 -0.117 0.000 2.323 107 R HA 0.129 4.468 4.340 -0.001 0.000 0.198 107 R C 0.327 176.614 176.300 -0.022 0.000 0.988 107 R CA 0.235 56.297 56.100 -0.064 0.000 1.041 107 R CB -0.226 29.941 30.300 -0.222 0.000 0.926 107 R HN 0.489 nan 8.270 nan 0.000 0.476 108 K N -0.113 120.286 120.400 -0.001 0.000 3.117 108 K HA -0.216 4.104 4.320 -0.001 0.000 0.269 108 K C -0.648 175.973 176.600 0.035 0.000 1.098 108 K CA 0.533 56.832 56.287 0.021 0.000 0.785 108 K CB -1.823 30.680 32.500 0.005 0.000 1.242 108 K HN 0.206 nan 8.250 nan 0.000 0.491 109 Y N 0.236 120.490 120.300 -0.076 0.000 2.385 109 Y HA 0.147 4.696 4.550 -0.001 0.000 0.346 109 Y C 1.458 177.389 175.900 0.052 0.000 1.270 109 Y CA -0.118 57.965 58.100 -0.027 0.000 1.472 109 Y CB 0.556 39.001 38.460 -0.025 0.000 1.354 109 Y HN 0.081 nan 8.280 nan 0.000 0.611 110 I N 2.743 123.477 120.570 0.273 0.000 2.354 110 I HA 0.092 4.262 4.170 -0.001 0.000 0.286 110 I C 0.296 176.618 176.117 0.342 0.000 1.007 110 I CA -0.433 61.001 61.300 0.223 0.000 1.167 110 I CB 1.218 39.287 38.000 0.115 0.000 1.320 110 I HN 0.510 nan 8.210 nan 0.000 0.458 111 V N 1.392 121.477 119.914 0.286 0.000 3.596 111 V HA 0.363 4.483 4.120 -0.001 0.000 0.289 111 V C 0.378 176.585 176.094 0.188 0.000 1.336 111 V CA 0.365 62.855 62.300 0.317 0.000 1.137 111 V CB -0.396 31.587 31.823 0.266 0.000 0.966 111 V HN 0.559 nan 8.190 nan 0.000 0.428 112 E N 1.246 121.521 120.200 0.125 0.000 2.256 112 E HA 0.504 4.853 4.350 -0.001 0.000 0.268 112 E C -2.918 173.708 176.600 0.045 0.000 0.877 112 E CA -2.201 54.244 56.400 0.075 0.000 0.757 112 E CB 2.355 32.092 29.700 0.062 0.000 1.183 112 E HN 0.176 nan 8.360 nan 0.000 0.418 113 P HA 0.022 nan 4.420 nan 0.000 0.264 113 P C 0.689 177.996 177.300 0.013 0.000 1.179 113 P CA 0.311 63.417 63.100 0.011 0.000 0.763 113 P CB 0.616 32.324 31.700 0.013 0.000 0.806 114 L N 0.883 122.109 121.223 0.005 0.000 2.477 114 L HA 0.124 4.463 4.340 -0.001 0.000 0.220 114 L C 1.087 177.957 176.870 -0.001 0.000 1.106 114 L CA 0.717 55.557 54.840 0.000 0.000 0.851 114 L CB -0.339 41.714 42.059 -0.010 0.000 0.994 114 L HN 0.526 nan 8.230 nan 0.000 0.462 115 T N -5.725 108.832 114.554 0.004 0.000 2.802 115 T HA 0.254 4.603 4.350 -0.001 0.000 0.311 115 T C 0.260 174.971 174.700 0.017 0.000 1.405 115 T CA -0.883 61.221 62.100 0.006 0.000 1.016 115 T CB 1.973 70.841 68.868 0.000 0.000 1.352 115 T HN -0.146 nan 8.240 nan 0.000 0.498 116 K N 0.354 120.766 120.400 0.019 0.000 2.103 116 K HA -0.037 4.283 4.320 -0.001 0.000 0.204 116 K C 2.016 178.642 176.600 0.042 0.000 1.052 116 K CA 1.208 57.512 56.287 0.029 0.000 0.945 116 K CB -0.100 32.415 32.500 0.025 0.000 0.722 116 K HN 0.817 nan 8.250 nan 0.000 0.443 117 E N 1.881 122.103 120.200 0.036 0.000 2.070 117 E HA -0.254 4.096 4.350 -0.001 0.000 0.197 117 E C 1.667 178.317 176.600 0.083 0.000 1.004 117 E CA 1.613 58.042 56.400 0.049 0.000 0.805 117 E CB 0.131 29.841 29.700 0.017 0.000 0.744 117 E HN 0.306 nan 8.360 nan 0.000 0.451 118 E N -0.193 120.044 120.200 0.061 0.000 2.051 118 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 118 E C 2.252 178.918 176.600 0.109 0.000 0.991 118 E CA 1.561 58.011 56.400 0.083 0.000 0.799 118 E CB -0.022 29.702 29.700 0.040 0.000 0.748 118 E HN 0.169 nan 8.360 nan 0.000 0.449 119 V N 1.007 120.964 119.914 0.070 0.000 2.380 119 V HA -0.227 3.892 4.120 -0.001 0.000 0.251 119 V C 2.332 178.476 176.094 0.083 0.000 1.063 119 V CA 1.952 64.287 62.300 0.059 0.000 1.055 119 V CB -1.025 30.822 31.823 0.040 0.000 0.657 119 V HN 0.435 nan 8.190 nan 0.000 0.455 120 G N -2.085 106.777 108.800 0.104 0.000 2.598 120 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.215 120 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.215 120 G C 0.479 175.472 174.900 0.156 0.000 1.131 120 G CA 0.101 45.267 45.100 0.110 0.000 0.785 120 G HN 0.483 nan 8.290 nan 0.000 0.539 121 F N 1.519 121.499 119.950 0.050 0.000 2.564 121 F HA 0.444 4.971 4.527 -0.001 0.000 0.361 121 F C -2.466 173.392 175.800 0.096 0.000 1.161 121 F CA -2.867 55.178 58.000 0.075 0.000 1.198 121 F CB 2.001 41.043 39.000 0.071 0.000 1.424 121 F HN -0.157 nan 8.300 nan 0.000 0.517 122 P HA 0.221 nan 4.420 nan 0.000 0.271 122 P C -0.495 176.951 177.300 0.242 0.000 1.226 122 P CA 0.359 63.557 63.100 0.163 0.000 0.765 122 P CB 0.816 32.651 31.700 0.225 0.000 0.835 123 I N 2.144 122.834 120.570 0.199 0.000 2.460 123 I HA 0.623 4.793 4.170 -0.001 0.000 0.298 123 I C 0.251 176.322 176.117 -0.076 0.000 0.989 123 I CA -0.914 60.457 61.300 0.118 0.000 1.173 123 I CB 1.898 39.917 38.000 0.032 0.000 1.338 123 I HN 0.253 nan 8.210 nan 0.000 0.456 124 A N 5.627 128.277 122.820 -0.284 0.000 2.318 124 A HA 0.756 5.076 4.320 -0.001 0.000 0.324 124 A C -1.515 175.729 177.584 -0.566 0.000 1.170 124 A CA -0.307 51.387 52.037 -0.572 0.000 0.810 124 A CB 0.600 18.728 19.000 -1.453 0.000 1.198 124 A HN 0.587 nan 8.150 nan 0.000 0.484 125 Y N 0.690 120.731 120.300 -0.431 0.000 2.429 125 Y HA 0.565 5.115 4.550 -0.001 0.000 0.342 125 Y C 0.717 176.494 175.900 -0.204 0.000 1.004 125 Y CA -0.260 57.667 58.100 -0.288 0.000 1.075 125 Y CB 2.468 40.787 38.460 -0.234 0.000 1.214 125 Y HN 0.599 nan 8.280 nan 0.000 0.455 126 S N 4.619 120.318 115.700 -0.001 0.000 2.622 126 S HA 0.514 4.984 4.470 -0.001 0.000 0.283 126 S C -1.308 173.286 174.600 -0.009 0.000 1.197 126 S CA -0.735 57.451 58.200 -0.023 0.000 1.146 126 S CB -0.418 62.761 63.200 -0.035 0.000 1.007 126 S HN 0.442 nan 8.310 nan 0.000 0.478 127 I N 5.326 125.906 120.570 0.017 0.000 2.297 127 I HA 0.331 4.500 4.170 -0.001 0.000 0.291 127 I C -0.104 176.040 176.117 0.046 0.000 1.033 127 I CA -0.820 60.493 61.300 0.021 0.000 1.253 127 I CB 0.647 38.668 38.000 0.035 0.000 1.396 127 I HN 0.309 nan 8.210 nan 0.000 0.476 128 V N 7.814 127.746 119.914 0.029 0.000 2.364 128 V HA 0.508 4.628 4.120 -0.001 0.000 0.272 128 V C 0.368 176.506 176.094 0.074 0.000 1.036 128 V CA -0.447 61.885 62.300 0.052 0.000 0.880 128 V CB 1.581 33.364 31.823 -0.066 0.000 0.991 128 V HN 0.617 nan 8.190 nan 0.000 0.460 129 V N 2.308 122.320 119.914 0.164 0.000 3.167 129 V HA 0.702 4.821 4.120 -0.001 0.000 0.310 129 V C 0.147 176.419 176.094 0.297 0.000 1.207 129 V CA -0.253 62.164 62.300 0.196 0.000 1.059 129 V CB 2.061 34.076 31.823 0.319 0.000 1.079 129 V HN 0.950 nan 8.190 nan 0.000 0.446 130 H N -0.898 118.268 119.070 0.161 0.000 3.854 130 H HA 0.469 5.025 4.556 -0.001 0.000 0.264 130 H C 0.216 175.237 175.328 -0.512 0.000 1.170 130 H CA 0.322 56.363 56.048 -0.013 0.000 1.167 130 H CB 0.556 30.247 29.762 -0.118 0.000 1.558 130 H HN 1.131 nan 8.280 nan 0.000 0.751 131 H N -0.056 118.660 119.070 -0.589 0.000 2.838 131 H HA 0.238 4.794 4.556 -0.001 0.000 0.269 131 H C -1.215 173.803 175.328 -0.516 0.000 1.463 131 H CA -1.005 54.234 56.048 -1.349 0.000 1.141 131 H CB 0.260 29.584 29.762 -0.731 0.000 1.821 131 H HN 0.102 nan 8.280 nan 0.000 0.544 132 K N 0.288 120.428 120.400 -0.434 0.000 4.326 132 K HA -0.156 4.163 4.320 -0.001 0.000 0.299 132 K C 0.390 177.091 176.600 0.168 0.000 1.005 132 K CA 0.734 56.915 56.287 -0.178 0.000 0.935 132 K CB -1.200 31.135 32.500 -0.274 0.000 1.551 132 K HN 0.487 nan 8.250 nan 0.000 0.438 133 I N 1.238 122.009 120.570 0.335 0.000 2.394 133 I HA -0.185 3.984 4.170 -0.001 0.000 0.251 133 I C 2.242 178.336 176.117 -0.038 0.000 1.136 133 I CA 1.731 63.181 61.300 0.250 0.000 1.425 133 I CB -0.051 38.027 38.000 0.130 0.000 1.079 133 I HN 0.531 nan 8.210 nan 0.000 0.425 134 E N -0.477 119.794 120.200 0.119 0.000 2.274 134 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 134 E C 2.219 178.903 176.600 0.139 0.000 0.996 134 E CA 0.741 57.275 56.400 0.224 0.000 0.840 134 E CB -0.019 29.890 29.700 0.348 0.000 0.772 134 E HN 0.504 nan 8.360 nan 0.000 0.491 135 M N -0.054 119.606 119.600 0.100 0.000 2.193 135 M HA -0.084 4.396 4.480 -0.001 0.000 0.265 135 M C 2.079 178.451 176.300 0.120 0.000 1.071 135 M CA 0.581 55.936 55.300 0.093 0.000 1.140 135 M CB 0.083 32.733 32.600 0.083 0.000 1.369 135 M HN 0.205 nan 8.290 nan 0.000 0.423 136 L N 0.508 121.802 121.223 0.119 0.000 2.046 136 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 136 L C 1.781 178.691 176.870 0.066 0.000 1.077 136 L CA 2.198 57.100 54.840 0.104 0.000 0.747 136 L CB -0.849 41.279 42.059 0.115 0.000 0.896 136 L HN 0.289 nan 8.230 nan 0.000 0.432 137 D N -0.521 119.897 120.400 0.031 0.000 2.084 137 D HA -0.267 4.373 4.640 -0.001 0.000 0.194 137 D C 2.406 178.785 176.300 0.131 0.000 0.990 137 D CA 1.660 55.740 54.000 0.133 0.000 0.826 137 D CB -0.139 40.764 40.800 0.172 0.000 0.971 137 D HN 0.288 nan 8.370 nan 0.000 0.453 138 R N -0.764 119.816 120.500 0.133 0.000 2.091 138 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 138 R C 2.334 178.728 176.300 0.157 0.000 1.136 138 R CA 1.360 57.533 56.100 0.122 0.000 0.959 138 R CB -0.476 29.895 30.300 0.119 0.000 0.856 138 R HN 0.297 nan 8.270 nan 0.000 0.437 139 L N 0.676 122.007 121.223 0.180 0.000 1.976 139 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 139 L C 2.021 178.856 176.870 -0.057 0.000 1.071 139 L CA 1.677 56.595 54.840 0.129 0.000 0.746 139 L CB -1.034 41.113 42.059 0.146 0.000 0.890 139 L HN 0.256 nan 8.230 nan 0.000 0.432 140 L N 0.282 121.475 121.223 -0.051 0.000 1.990 140 L HA -0.260 4.079 4.340 -0.001 0.000 0.213 140 L C 2.832 179.557 176.870 -0.240 0.000 1.072 140 L CA 2.374 57.136 54.840 -0.131 0.000 0.755 140 L CB -0.851 41.191 42.059 -0.028 0.000 0.889 140 L HN 0.476 nan 8.230 nan 0.000 0.432 141 R N -0.743 119.516 120.500 -0.402 0.000 2.117 141 R HA -0.205 4.135 4.340 -0.001 0.000 0.243 141 R C 2.083 178.148 176.300 -0.392 0.000 1.143 141 R CA 1.500 57.115 56.100 -0.809 0.000 0.968 141 R CB -0.416 29.326 30.300 -0.930 0.000 0.863 141 R HN 0.548 nan 8.270 nan 0.000 0.444 142 A N 0.972 123.629 122.820 -0.272 0.000 2.015 142 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 142 A C 1.991 179.431 177.584 -0.241 0.000 1.163 142 A CA 1.492 53.370 52.037 -0.265 0.000 0.646 142 A CB -0.405 18.336 19.000 -0.432 0.000 0.806 142 A HN 0.621 nan 8.150 nan 0.000 0.448 143 I N -6.203 114.237 120.570 -0.218 0.000 4.181 143 I HA 0.308 4.477 4.170 -0.001 0.000 0.331 143 I C 0.704 176.770 176.117 -0.086 0.000 1.312 143 I CA -0.601 60.607 61.300 -0.153 0.000 1.146 143 I CB -0.067 37.765 38.000 -0.281 0.000 1.074 143 I HN 0.098 nan 8.210 nan 0.000 0.402 144 Y N 4.000 124.116 120.300 -0.307 0.000 2.632 144 Y HA 0.381 4.930 4.550 -0.001 0.000 0.329 144 Y C -0.105 175.739 175.900 -0.093 0.000 1.174 144 Y CA 0.574 58.457 58.100 -0.363 0.000 1.469 144 Y CB 0.389 38.574 38.460 -0.459 0.000 1.242 144 Y HN 0.104 nan 8.280 nan 0.000 0.540 145 M N 8.928 128.071 119.600 -0.761 0.000 2.433 145 M HA 0.203 4.683 4.480 -0.001 0.000 0.290 145 M C -1.893 173.977 176.300 -0.716 0.000 1.173 145 M CA -2.203 52.813 55.300 -0.473 0.000 0.905 145 M CB 2.359 34.868 32.600 -0.151 0.000 1.692 145 M HN 0.344 nan 8.290 nan 0.000 0.462 146 P HA -0.191 nan 4.420 nan 0.000 0.219 146 P C 0.903 178.082 177.300 -0.201 0.000 1.146 146 P CA 1.565 64.541 63.100 -0.207 0.000 0.808 146 P CB 0.042 31.752 31.700 0.018 0.000 0.779 147 Q N 0.123 119.809 119.800 -0.190 0.000 2.378 147 Q HA 0.002 4.341 4.340 -0.001 0.000 0.205 147 Q C 0.531 176.288 176.000 -0.405 0.000 0.954 147 Q CA 0.558 56.235 55.803 -0.210 0.000 0.901 147 Q CB -1.110 27.581 28.738 -0.078 0.000 0.981 147 Q HN 0.384 nan 8.270 nan 0.000 0.483 148 N N -0.251 118.229 118.700 -0.366 0.000 2.364 148 N HA 0.398 5.138 4.740 -0.001 0.000 0.264 148 N C -1.200 173.848 175.510 -0.770 0.000 1.263 148 N CA -0.346 52.445 53.050 -0.432 0.000 0.959 148 N CB 0.422 38.764 38.487 -0.241 0.000 1.204 148 N HN -0.058 nan 8.380 nan 0.000 0.550 149 F N 0.553 120.304 119.950 -0.331 0.000 2.539 149 F HA 0.360 4.887 4.527 -0.001 0.000 0.318 149 F C -1.161 174.374 175.800 -0.442 0.000 1.135 149 F CA -0.594 57.293 58.000 -0.189 0.000 0.915 149 F CB 0.993 39.901 39.000 -0.155 0.000 1.176 149 F HN 0.301 nan 8.300 nan 0.000 0.440 150 Y N 2.075 122.533 120.300 0.262 0.000 2.338 150 Y HA 0.448 4.997 4.550 -0.001 0.000 0.328 150 Y C -0.274 175.556 175.900 -0.117 0.000 0.965 150 Y CA -1.003 57.157 58.100 0.101 0.000 1.208 150 Y CB 1.749 40.243 38.460 0.056 0.000 1.132 150 Y HN 0.641 nan 8.280 nan 0.000 0.469 151 C N 6.839 126.032 119.300 -0.177 0.000 2.251 151 C HA 0.662 5.122 4.460 -0.001 0.000 0.323 151 C C -0.116 174.674 174.990 -0.333 0.000 1.241 151 C CA -0.796 57.807 59.018 -0.692 0.000 1.601 151 C CB -1.626 25.816 27.740 -0.496 0.000 2.251 151 C HN 0.797 nan 8.230 nan 0.000 0.488 152 I N 7.014 127.382 120.570 -0.337 0.000 2.315 152 I HA 0.249 4.418 4.170 -0.001 0.000 0.291 152 I C 0.290 176.366 176.117 -0.068 0.000 1.006 152 I CA -0.022 61.205 61.300 -0.121 0.000 1.265 152 I CB 0.574 38.521 38.000 -0.089 0.000 1.387 152 I HN 0.674 nan 8.210 nan 0.000 0.475 153 H N 7.413 126.446 119.070 -0.061 0.000 2.685 153 H HA 0.359 4.914 4.556 -0.001 0.000 0.286 153 H C -1.322 174.026 175.328 0.033 0.000 1.102 153 H CA -0.476 55.562 56.048 -0.017 0.000 1.254 153 H CB 1.083 30.838 29.762 -0.010 0.000 1.397 153 H HN 0.273 nan 8.280 nan 0.000 0.473 154 V N 6.075 125.912 119.914 -0.128 0.000 2.432 154 V HA -0.012 4.108 4.120 -0.001 0.000 0.275 154 V C 0.833 176.929 176.094 0.003 0.000 1.043 154 V CA -0.638 61.688 62.300 0.043 0.000 0.925 154 V CB 1.271 33.101 31.823 0.011 0.000 0.985 154 V HN 0.766 nan 8.190 nan 0.000 0.466 155 D N 3.981 124.509 120.400 0.214 0.000 2.455 155 D HA -0.029 4.611 4.640 -0.001 0.000 0.241 155 D C 1.223 177.598 176.300 0.125 0.000 1.138 155 D CA 0.012 54.135 54.000 0.206 0.000 0.877 155 D CB 0.714 41.657 40.800 0.239 0.000 1.187 155 D HN 0.541 nan 8.370 nan 0.000 0.451 156 R N 2.981 123.536 120.500 0.091 0.000 2.341 156 R HA -0.090 4.250 4.340 -0.001 0.000 0.213 156 R C 0.995 177.339 176.300 0.073 0.000 1.082 156 R CA 0.987 57.126 56.100 0.065 0.000 1.017 156 R CB 0.208 30.543 30.300 0.059 0.000 0.860 156 R HN 0.337 nan 8.270 nan 0.000 0.473 157 K N -0.541 119.909 120.400 0.085 0.000 2.358 157 K HA 0.212 4.532 4.320 -0.001 0.000 0.200 157 K C 0.230 176.860 176.600 0.050 0.000 1.030 157 K CA -0.024 56.300 56.287 0.060 0.000 1.097 157 K CB 1.067 33.596 32.500 0.050 0.000 0.862 157 K HN 0.096 nan 8.250 nan 0.000 0.534 158 A N 1.934 124.810 122.820 0.094 0.000 2.366 158 A HA 0.058 4.377 4.320 -0.001 0.000 0.250 158 A C 0.212 177.869 177.584 0.122 0.000 1.099 158 A CA -0.178 51.925 52.037 0.110 0.000 0.794 158 A CB 0.268 19.457 19.000 0.316 0.000 1.056 158 A HN 0.096 nan 8.150 nan 0.000 0.499 159 E N 0.474 120.755 120.200 0.135 0.000 2.383 159 E HA 0.035 4.384 4.350 -0.001 0.000 0.264 159 E C 0.805 177.508 176.600 0.172 0.000 1.050 159 E CA -0.005 56.475 56.400 0.133 0.000 0.896 159 E CB 0.477 30.252 29.700 0.124 0.000 0.982 159 E HN 0.725 nan 8.360 nan 0.000 0.424 160 E N 1.165 121.434 120.200 0.116 0.000 2.049 160 E HA -0.231 4.118 4.350 -0.001 0.000 0.198 160 E C 1.855 178.520 176.600 0.108 0.000 1.007 160 E CA 2.035 58.492 56.400 0.096 0.000 0.809 160 E CB -0.044 29.701 29.700 0.076 0.000 0.749 160 E HN 0.554 nan 8.360 nan 0.000 0.450 161 S N 0.386 116.173 115.700 0.146 0.000 2.423 161 S HA -0.163 4.306 4.470 -0.001 0.000 0.231 161 S C 1.846 176.546 174.600 0.166 0.000 1.014 161 S CA 0.642 58.944 58.200 0.170 0.000 0.965 161 S CB -0.397 62.962 63.200 0.264 0.000 0.785 161 S HN 0.272 nan 8.310 nan 0.000 0.495 162 F N 2.739 122.726 119.950 0.062 0.000 2.060 162 F HA 0.053 4.580 4.527 -0.001 0.000 0.295 162 F C 1.988 177.806 175.800 0.030 0.000 1.120 162 F CA 1.152 59.183 58.000 0.052 0.000 1.205 162 F CB -0.868 38.172 39.000 0.065 0.000 0.986 162 F HN 0.260 nan 8.300 nan 0.000 0.470 163 L N 1.366 122.571 121.223 -0.030 0.000 1.990 163 L HA -0.138 4.202 4.340 -0.001 0.000 0.213 163 L C 2.411 179.186 176.870 -0.158 0.000 1.072 163 L CA 2.491 57.255 54.840 -0.126 0.000 0.755 163 L CB -1.680 40.380 42.059 0.003 0.000 0.889 163 L HN 0.194 nan 8.230 nan 0.000 0.432 164 A N -0.451 122.321 122.820 -0.080 0.000 1.940 164 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 164 A C 2.441 179.947 177.584 -0.130 0.000 1.176 164 A CA 2.166 54.154 52.037 -0.083 0.000 0.631 164 A CB -1.272 17.702 19.000 -0.043 0.000 0.814 164 A HN 0.685 nan 8.150 nan 0.000 0.446 165 A N -0.853 121.877 122.820 -0.150 0.000 2.015 165 A HA 0.118 4.437 4.320 -0.001 0.000 0.219 165 A C 2.189 179.605 177.584 -0.280 0.000 1.163 165 A CA 1.557 53.490 52.037 -0.173 0.000 0.646 165 A CB -0.627 18.309 19.000 -0.107 0.000 0.806 165 A HN 0.343 nan 8.150 nan 0.000 0.448 166 V N -0.445 119.244 119.914 -0.375 0.000 2.255 166 V HA -0.220 3.900 4.120 -0.001 0.000 0.243 166 V C 2.690 178.659 176.094 -0.208 0.000 1.038 166 V CA 1.860 63.952 62.300 -0.347 0.000 1.008 166 V CB -0.749 30.828 31.823 -0.409 0.000 0.645 166 V HN 0.488 nan 8.190 nan 0.000 0.449 167 Q N 0.397 120.098 119.800 -0.165 0.000 2.133 167 Q HA -0.224 4.115 4.340 -0.001 0.000 0.208 167 Q C 2.340 178.263 176.000 -0.129 0.000 0.991 167 Q CA 2.186 57.925 55.803 -0.106 0.000 0.867 167 Q CB -1.176 27.512 28.738 -0.083 0.000 0.911 167 Q HN 0.699 nan 8.270 nan 0.000 0.417 168 G N 0.921 109.618 108.800 -0.171 0.000 2.553 168 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 168 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 168 G C 1.577 176.308 174.900 -0.281 0.000 1.195 168 G CA 1.284 46.252 45.100 -0.220 0.000 0.779 168 G HN 0.397 nan 8.290 nan 0.000 0.577 169 I N 1.283 121.683 120.570 -0.283 0.000 2.233 169 I HA -0.073 4.097 4.170 -0.001 0.000 0.243 169 I C 3.271 179.364 176.117 -0.039 0.000 1.093 169 I CA 0.926 62.075 61.300 -0.252 0.000 1.380 169 I CB -0.331 37.589 38.000 -0.133 0.000 1.067 169 I HN 0.239 nan 8.210 nan 0.000 0.413 170 A N -0.345 122.466 122.820 -0.015 0.000 2.070 170 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 170 A C 2.354 180.000 177.584 0.103 0.000 1.159 170 A CA 1.930 54.019 52.037 0.086 0.000 0.656 170 A CB -0.562 18.459 19.000 0.035 0.000 0.800 170 A HN 0.375 nan 8.150 nan 0.000 0.453 171 S N -1.944 113.746 115.700 -0.018 0.000 2.603 171 S HA -0.003 4.466 4.470 -0.001 0.000 0.220 171 S C 1.056 175.573 174.600 -0.139 0.000 0.967 171 S CA 0.642 58.813 58.200 -0.048 0.000 0.920 171 S CB -0.685 62.468 63.200 -0.080 0.000 0.773 171 S HN 0.627 nan 8.310 nan 0.000 0.529 172 C N 0.997 120.130 119.300 -0.278 0.000 2.906 172 C HA 0.495 4.955 4.460 -0.001 0.000 0.274 172 C C -0.158 174.343 174.990 -0.814 0.000 1.257 172 C CA -0.667 57.985 59.018 -0.609 0.000 1.695 172 C CB -1.593 25.596 27.740 -0.919 0.000 1.958 172 C HN 0.538 nan 8.230 nan 0.000 0.619 173 F N 1.088 120.995 119.950 -0.071 0.000 2.578 173 F HA 0.313 4.840 4.527 -0.001 0.000 0.311 173 F C 0.907 176.766 175.800 0.099 0.000 1.094 173 F CA -0.947 57.051 58.000 -0.002 0.000 0.923 173 F CB 0.974 39.934 39.000 -0.066 0.000 1.230 173 F HN -0.002 nan 8.300 nan 0.000 0.450 174 D N -0.103 120.489 120.400 0.319 0.000 2.289 174 D HA -0.129 4.511 4.640 -0.001 0.000 0.207 174 D C 0.837 177.344 176.300 0.345 0.000 0.966 174 D CA 0.896 55.053 54.000 0.261 0.000 0.868 174 D CB -0.291 40.625 40.800 0.193 0.000 0.943 174 D HN 0.553 nan 8.370 nan 0.000 0.514 175 N N 0.960 119.909 118.700 0.414 0.000 2.383 175 N HA -0.011 4.728 4.740 -0.001 0.000 0.192 175 N C -0.229 175.648 175.510 0.611 0.000 1.141 175 N CA -0.101 53.234 53.050 0.474 0.000 0.851 175 N CB 0.404 39.041 38.487 0.251 0.000 0.976 175 N HN 0.031 nan 8.380 nan 0.000 0.465 176 V N 1.568 121.805 119.914 0.538 0.000 2.487 176 V HA 0.637 4.757 4.120 -0.001 0.000 0.298 176 V C -0.725 175.633 176.094 0.441 0.000 1.028 176 V CA -0.946 61.616 62.300 0.437 0.000 0.860 176 V CB 0.845 32.809 31.823 0.236 0.000 0.991 176 V HN 0.273 nan 8.190 nan 0.000 0.427 177 F N 2.796 122.852 119.950 0.177 0.000 2.789 177 F HA 0.883 5.409 4.527 -0.001 0.000 0.319 177 F C -1.370 174.480 175.800 0.084 0.000 1.168 177 F CA -1.305 56.764 58.000 0.115 0.000 0.934 177 F CB 1.698 40.767 39.000 0.115 0.000 1.375 177 F HN 0.128 nan 8.300 nan 0.000 0.480 178 V N 2.628 122.596 119.914 0.089 0.000 2.347 178 V HA 0.653 4.773 4.120 -0.001 0.000 0.280 178 V C 0.487 176.635 176.094 0.089 0.000 1.021 178 V CA -0.647 61.629 62.300 -0.040 0.000 0.847 178 V CB 0.651 32.472 31.823 -0.004 0.000 0.990 178 V HN 1.144 nan 8.190 nan 0.000 0.444 179 A N 4.281 127.075 122.820 -0.044 0.000 2.622 179 A HA 0.027 4.347 4.320 -0.001 0.000 0.235 179 A C 1.690 179.371 177.584 0.162 0.000 1.013 179 A CA 0.863 52.983 52.037 0.138 0.000 0.765 179 A CB 0.094 19.146 19.000 0.087 0.000 0.921 179 A HN 1.386 nan 8.150 nan 0.000 0.506 180 S N 1.241 117.071 115.700 0.217 0.000 2.469 180 S HA -0.068 4.401 4.470 -0.001 0.000 0.238 180 S C 0.703 175.358 174.600 0.091 0.000 0.998 180 S CA 1.448 59.731 58.200 0.139 0.000 0.957 180 S CB -0.120 63.155 63.200 0.125 0.000 0.764 180 S HN 0.841 nan 8.310 nan 0.000 0.514 181 Q N -0.112 119.744 119.800 0.093 0.000 2.372 181 Q HA 0.708 5.048 4.340 -0.001 0.000 0.273 181 Q C -1.816 174.208 176.000 0.041 0.000 1.078 181 Q CA -0.733 55.115 55.803 0.074 0.000 0.806 181 Q CB 1.665 30.463 28.738 0.100 0.000 1.332 181 Q HN 0.385 nan 8.270 nan 0.000 0.435 182 L N 2.348 123.576 121.223 0.008 0.000 2.381 182 L HA 0.584 4.923 4.340 -0.001 0.000 0.268 182 L C -0.481 176.438 176.870 0.080 0.000 0.997 182 L CA -0.949 53.843 54.840 -0.081 0.000 0.818 182 L CB 1.975 43.924 42.059 -0.182 0.000 1.310 182 L HN 0.564 nan 8.230 nan 0.000 0.416 183 E N 0.885 121.230 120.200 0.242 0.000 2.232 183 E HA 0.339 4.688 4.350 -0.001 0.000 0.264 183 E C -0.974 175.730 176.600 0.173 0.000 0.973 183 E CA -0.616 55.904 56.400 0.201 0.000 0.849 183 E CB 2.158 31.970 29.700 0.186 0.000 1.198 183 E HN 0.287 nan 8.360 nan 0.000 0.407 184 S N 0.930 116.702 115.700 0.120 0.000 2.464 184 S HA 0.235 4.704 4.470 -0.001 0.000 0.313 184 S C -0.417 174.238 174.600 0.091 0.000 1.078 184 S CA -0.528 57.735 58.200 0.104 0.000 1.096 184 S CB -0.141 63.109 63.200 0.083 0.000 1.032 184 S HN 0.217 nan 8.310 nan 0.000 0.498 185 V N 5.930 125.902 119.914 0.097 0.000 2.446 185 V HA 0.200 4.319 4.120 -0.001 0.000 0.276 185 V C 0.222 176.351 176.094 0.059 0.000 1.030 185 V CA -0.280 62.049 62.300 0.048 0.000 1.033 185 V CB 0.812 32.650 31.823 0.025 0.000 0.993 185 V HN 0.532 nan 8.190 nan 0.000 0.477 186 V N 5.997 125.936 119.914 0.043 0.000 2.370 186 V HA 0.254 4.373 4.120 -0.001 0.000 0.283 186 V C -0.158 175.971 176.094 0.058 0.000 1.023 186 V CA -0.931 61.417 62.300 0.079 0.000 0.857 186 V CB 1.289 33.165 31.823 0.088 0.000 0.985 186 V HN 0.780 nan 8.190 nan 0.000 0.443 187 Y N 5.334 125.642 120.300 0.012 0.000 2.996 187 Y HA 0.104 4.653 4.550 -0.001 0.000 0.347 187 Y C 1.202 177.065 175.900 -0.060 0.000 1.276 187 Y CA 1.237 59.331 58.100 -0.011 0.000 1.601 187 Y CB 0.169 38.647 38.460 0.030 0.000 1.193 187 Y HN 1.075 nan 8.280 nan 0.000 0.582 188 A N 3.021 125.353 122.820 -0.812 0.000 2.952 188 A HA -0.226 4.094 4.320 -0.001 0.000 0.252 188 A C 0.705 178.015 177.584 -0.457 0.000 1.323 188 A CA 1.000 52.597 52.037 -0.733 0.000 0.957 188 A CB -2.381 16.129 19.000 -0.818 0.000 1.130 188 A HN 1.400 nan 8.150 nan 0.000 0.799 189 S N -1.823 113.724 115.700 -0.254 0.000 2.690 189 S HA 0.558 5.027 4.470 -0.001 0.000 0.291 189 S C 0.805 175.359 174.600 -0.076 0.000 1.138 189 S CA 0.172 58.311 58.200 -0.102 0.000 1.013 189 S CB 1.122 64.327 63.200 0.008 0.000 1.053 189 S HN 1.174 nan 8.310 nan 0.000 0.539 190 W N 2.108 123.324 121.300 -0.141 0.000 2.305 190 W HA -0.310 4.349 4.660 -0.001 0.000 0.308 190 W C 2.002 178.457 176.519 -0.107 0.000 1.226 190 W CA 2.878 60.140 57.345 -0.137 0.000 1.253 190 W CB -1.126 28.277 29.460 -0.095 0.000 1.146 190 W HN 0.968 nan 8.180 nan 0.000 0.507 191 T N -0.318 114.139 114.554 -0.162 0.000 2.760 191 T HA -0.336 4.013 4.350 -0.001 0.000 0.269 191 T C 1.710 176.219 174.700 -0.318 0.000 1.047 191 T CA 1.879 63.849 62.100 -0.216 0.000 1.139 191 T CB -0.704 68.143 68.868 -0.035 0.000 0.855 191 T HN 0.147 nan 8.240 nan 0.000 0.471 192 R N 1.087 121.397 120.500 -0.318 0.000 2.115 192 R HA 0.071 4.411 4.340 -0.001 0.000 0.230 192 R C 2.143 178.228 176.300 -0.358 0.000 1.111 192 R CA 1.306 57.219 56.100 -0.311 0.000 0.976 192 R CB -1.055 29.068 30.300 -0.295 0.000 0.870 192 R HN 0.433 nan 8.270 nan 0.000 0.445 193 V N 0.484 120.068 119.914 -0.549 0.000 2.346 193 V HA -0.102 4.018 4.120 -0.001 0.000 0.244 193 V C 2.270 178.046 176.094 -0.530 0.000 1.037 193 V CA 1.948 63.895 62.300 -0.588 0.000 1.029 193 V CB -0.504 30.611 31.823 -1.180 0.000 0.663 193 V HN 0.339 nan 8.190 nan 0.000 0.454 194 K N 0.576 120.506 120.400 -0.782 0.000 2.211 194 K HA -0.171 4.148 4.320 -0.001 0.000 0.204 194 K C 2.095 178.586 176.600 -0.182 0.000 1.047 194 K CA 1.436 57.486 56.287 -0.395 0.000 0.935 194 K CB -0.356 31.975 32.500 -0.281 0.000 0.728 194 K HN 0.432 nan 8.250 nan 0.000 0.452 195 A N 1.280 123.933 122.820 -0.278 0.000 1.883 195 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 195 A C 1.768 179.230 177.584 -0.203 0.000 1.186 195 A CA 2.055 53.836 52.037 -0.426 0.000 0.624 195 A CB -0.579 17.898 19.000 -0.873 0.000 0.822 195 A HN 0.373 nan 8.150 nan 0.000 0.444 196 D N -0.218 120.114 120.400 -0.114 0.000 2.149 196 D HA -0.050 4.589 4.640 -0.001 0.000 0.201 196 D C 1.984 178.350 176.300 0.110 0.000 0.972 196 D CA 0.762 54.785 54.000 0.039 0.000 0.835 196 D CB -0.209 40.692 40.800 0.167 0.000 0.966 196 D HN 0.443 nan 8.370 nan 0.000 0.476 197 L N 0.864 122.152 121.223 0.108 0.000 2.083 197 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 197 L C 2.035 178.980 176.870 0.124 0.000 1.083 197 L CA 0.771 55.694 54.840 0.138 0.000 0.752 197 L CB -0.387 41.741 42.059 0.115 0.000 0.899 197 L HN -0.028 nan 8.230 nan 0.000 0.433 198 N N -0.391 118.379 118.700 0.116 0.000 2.104 198 N HA -0.177 4.562 4.740 -0.001 0.000 0.190 198 N C 1.811 177.423 175.510 0.171 0.000 1.024 198 N CA 1.584 54.726 53.050 0.155 0.000 0.853 198 N CB -0.698 37.913 38.487 0.206 0.000 1.008 198 N HN 0.331 nan 8.380 nan 0.000 0.424 199 C N 0.296 119.685 119.300 0.149 0.000 2.446 199 C HA 0.145 4.605 4.460 -0.001 0.000 0.279 199 C C 2.634 177.709 174.990 0.142 0.000 1.366 199 C CA 0.135 59.233 59.018 0.133 0.000 1.763 199 C CB -0.868 26.909 27.740 0.061 0.000 1.929 199 C HN 0.450 nan 8.230 nan 0.000 0.509 200 M N 0.476 120.158 119.600 0.137 0.000 2.099 200 M HA -0.146 4.333 4.480 -0.001 0.000 0.262 200 M C 2.413 178.847 176.300 0.223 0.000 1.067 200 M CA 1.586 56.983 55.300 0.160 0.000 1.124 200 M CB -0.558 32.117 32.600 0.125 0.000 1.353 200 M HN 0.281 nan 8.290 nan 0.000 0.410 201 K N 0.409 120.920 120.400 0.184 0.000 2.074 201 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 201 K C 1.215 177.944 176.600 0.216 0.000 1.048 201 K CA 1.896 58.296 56.287 0.188 0.000 0.926 201 K CB -0.042 32.545 32.500 0.145 0.000 0.713 201 K HN 0.225 nan 8.250 nan 0.000 0.444 202 D N 0.353 120.889 120.400 0.226 0.000 2.162 202 D HA -0.061 4.579 4.640 -0.001 0.000 0.203 202 D C 1.869 178.299 176.300 0.216 0.000 0.967 202 D CA 0.792 54.934 54.000 0.236 0.000 0.840 202 D CB 0.085 41.138 40.800 0.422 0.000 0.972 202 D HN 0.202 nan 8.370 nan 0.000 0.482 203 L N -0.638 120.739 121.223 0.255 0.000 2.209 203 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 203 L C 2.173 179.273 176.870 0.383 0.000 1.094 203 L CA 0.446 55.381 54.840 0.159 0.000 0.790 203 L CB -0.223 41.773 42.059 -0.104 0.000 0.932 203 L HN 0.018 nan 8.230 nan 0.000 0.447 204 Y N 1.683 122.188 120.300 0.343 0.000 2.133 204 Y HA -0.250 4.299 4.550 -0.001 0.000 0.287 204 Y C 2.802 178.776 175.900 0.123 0.000 1.134 204 Y CA 1.796 60.096 58.100 0.334 0.000 1.133 204 Y CB -0.098 38.488 38.460 0.210 0.000 0.987 204 Y HN 0.098 nan 8.280 nan 0.000 0.502 205 R N -0.202 120.353 120.500 0.091 0.000 2.236 205 R HA -0.042 4.298 4.340 -0.001 0.000 0.208 205 R C 2.110 178.351 176.300 -0.098 0.000 1.036 205 R CA 1.152 57.221 56.100 -0.051 0.000 1.001 205 R CB -0.573 29.754 30.300 0.045 0.000 0.896 205 R HN 0.456 nan 8.270 nan 0.000 0.464 206 M N 1.062 120.615 119.600 -0.079 0.000 2.101 206 M HA -0.027 4.452 4.480 -0.001 0.000 0.259 206 M C 0.481 176.656 176.300 -0.209 0.000 1.083 206 M CA 1.511 56.714 55.300 -0.162 0.000 1.114 206 M CB 0.091 32.559 32.600 -0.220 0.000 1.281 206 M HN 0.176 nan 8.290 nan 0.000 0.422 207 N N -0.623 117.925 118.700 -0.254 0.000 2.335 207 N HA 0.401 5.141 4.740 -0.001 0.000 0.304 207 N C -0.854 174.493 175.510 -0.273 0.000 1.135 207 N CA 0.429 53.311 53.050 -0.280 0.000 0.817 207 N CB 2.079 40.200 38.487 -0.610 0.000 1.294 207 N HN 0.354 nan 8.380 nan 0.000 0.497 208 A N 1.864 124.507 122.820 -0.295 0.000 2.431 208 A HA 0.213 4.532 4.320 -0.001 0.000 0.239 208 A C 0.439 177.777 177.584 -0.410 0.000 1.230 208 A CA -0.192 51.587 52.037 -0.431 0.000 0.928 208 A CB 0.010 18.811 19.000 -0.332 0.000 1.006 208 A HN 0.712 nan 8.150 nan 0.000 0.520 209 N N 0.214 118.762 118.700 -0.253 0.000 2.205 209 N HA 0.051 4.790 4.740 -0.001 0.000 0.201 209 N C 0.146 175.586 175.510 -0.118 0.000 1.128 209 N CA -0.176 52.772 53.050 -0.171 0.000 0.867 209 N CB -0.025 38.442 38.487 -0.033 0.000 0.996 209 N HN 0.814 nan 8.380 nan 0.000 0.503 210 W N 2.116 123.399 121.300 -0.029 0.000 2.216 210 W HA 0.339 4.998 4.660 -0.001 0.000 0.326 210 W C 0.493 176.929 176.519 -0.139 0.000 1.319 210 W CA -0.578 56.764 57.345 -0.004 0.000 1.213 210 W CB 0.648 30.196 29.460 0.148 0.000 1.171 210 W HN -0.290 nan 8.180 nan 0.000 0.557 211 K N 3.029 123.410 120.400 -0.031 0.000 1.992 211 K HA -0.037 4.283 4.320 -0.001 0.000 0.210 211 K C 0.304 176.853 176.600 -0.085 0.000 1.036 211 K CA 1.148 57.266 56.287 -0.282 0.000 0.946 211 K CB -0.869 31.210 32.500 -0.702 0.000 0.742 211 K HN 0.451 nan 8.250 nan 0.000 0.442 212 Y N -0.402 120.059 120.300 0.268 0.000 2.488 212 Y HA 0.394 4.943 4.550 -0.001 0.000 0.325 212 Y C -0.106 175.975 175.900 0.302 0.000 1.204 212 Y CA -1.238 57.036 58.100 0.291 0.000 1.229 212 Y CB 1.100 39.671 38.460 0.185 0.000 1.274 212 Y HN -0.084 nan 8.280 nan 0.000 0.493 213 L N 3.087 124.532 121.223 0.371 0.000 2.319 213 L HA 0.603 4.943 4.340 -0.001 0.000 0.281 213 L C -1.771 175.119 176.870 0.033 0.000 1.005 213 L CA -0.688 54.170 54.840 0.030 0.000 0.828 213 L CB 0.503 42.601 42.059 0.065 0.000 1.227 213 L HN 0.374 nan 8.230 nan 0.000 0.415 214 I N 5.811 126.235 120.570 -0.242 0.000 2.339 214 I HA 0.420 4.589 4.170 -0.001 0.000 0.290 214 I C -0.237 175.696 176.117 -0.307 0.000 0.994 214 I CA -0.351 60.780 61.300 -0.281 0.000 1.191 214 I CB 1.289 38.992 38.000 -0.495 0.000 1.343 214 I HN 0.720 nan 8.210 nan 0.000 0.458 215 N N 8.123 126.597 118.700 -0.377 0.000 2.456 215 N HA 0.611 5.350 4.740 -0.001 0.000 0.288 215 N C -1.003 174.295 175.510 -0.353 0.000 1.059 215 N CA -0.408 52.422 53.050 -0.366 0.000 0.946 215 N CB 1.704 39.847 38.487 -0.573 0.000 1.150 215 N HN 0.482 nan 8.380 nan 0.000 0.479 216 L N -0.187 120.897 121.223 -0.233 0.000 2.183 216 L HA 0.695 5.035 4.340 -0.001 0.000 0.253 216 L C -0.083 176.714 176.870 -0.122 0.000 1.048 216 L CA -1.138 53.536 54.840 -0.277 0.000 0.890 216 L CB 1.808 43.703 42.059 -0.274 0.000 1.476 216 L HN 0.880 nan 8.230 nan 0.000 0.455 217 C N -2.489 116.744 119.300 -0.111 0.000 3.171 217 C HA 0.640 5.100 4.460 -0.001 0.000 0.308 217 C C 1.426 176.435 174.990 0.032 0.000 1.334 217 C CA -0.090 58.924 59.018 -0.005 0.000 1.473 217 C CB 0.855 28.631 27.740 0.061 0.000 1.866 217 C HN 0.977 nan 8.230 nan 0.000 0.465 218 G N 0.709 109.550 108.800 0.069 0.000 2.507 218 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.221 218 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.221 218 G C 1.010 176.003 174.900 0.155 0.000 1.119 218 G CA 1.272 46.449 45.100 0.128 0.000 0.751 218 G HN 0.834 nan 8.290 nan 0.000 0.574 219 M N 0.802 120.490 119.600 0.147 0.000 2.431 219 M HA 0.207 4.686 4.480 -0.001 0.000 0.237 219 M C -0.285 176.194 176.300 0.298 0.000 1.130 219 M CA -0.138 55.285 55.300 0.205 0.000 1.002 219 M CB 0.416 33.111 32.600 0.159 0.000 1.524 219 M HN -0.042 nan 8.290 nan 0.000 0.482 220 D N 0.378 120.910 120.400 0.220 0.000 2.354 220 D HA 0.375 5.014 4.640 -0.001 0.000 0.247 220 D C -1.219 175.373 176.300 0.487 0.000 1.138 220 D CA 0.442 54.606 54.000 0.274 0.000 0.958 220 D CB 1.543 42.344 40.800 0.001 0.000 1.144 220 D HN -0.049 nan 8.370 nan 0.000 0.458 221 F N 0.819 121.009 119.950 0.400 0.000 2.635 221 F HA 0.231 4.757 4.527 -0.001 0.000 0.314 221 F C -2.467 173.489 175.800 0.260 0.000 1.119 221 F CA -1.791 56.343 58.000 0.222 0.000 1.000 221 F CB 2.252 41.111 39.000 -0.235 0.000 1.278 221 F HN 0.029 nan 8.300 nan 0.000 0.446 222 P HA 0.246 nan 4.420 nan 0.000 0.271 222 P C 0.313 177.355 177.300 -0.430 0.000 1.218 222 P CA 0.081 62.653 63.100 -0.880 0.000 0.780 222 P CB 1.310 32.392 31.700 -1.029 0.000 0.901 223 I N -2.131 118.227 120.570 -0.352 0.000 4.154 223 I HA 0.369 4.538 4.170 -0.001 0.000 0.334 223 I C 0.003 176.030 176.117 -0.150 0.000 1.371 223 I CA -0.249 60.976 61.300 -0.125 0.000 1.110 223 I CB 0.129 38.115 38.000 -0.023 0.000 1.085 223 I HN -0.007 nan 8.210 nan 0.000 0.398 224 K N 2.044 122.280 120.400 -0.273 0.000 2.443 224 K HA 0.453 4.773 4.320 -0.001 0.000 0.251 224 K C -0.161 176.300 176.600 -0.232 0.000 0.972 224 K CA -0.360 55.800 56.287 -0.212 0.000 0.833 224 K CB 2.322 34.701 32.500 -0.201 0.000 1.317 224 K HN 0.168 nan 8.250 nan 0.000 0.441 225 T N -2.195 112.256 114.554 -0.171 0.000 2.816 225 T HA 0.077 4.426 4.350 -0.001 0.000 0.282 225 T C 1.189 175.820 174.700 -0.115 0.000 0.993 225 T CA -0.420 61.590 62.100 -0.150 0.000 0.994 225 T CB 0.835 69.626 68.868 -0.129 0.000 1.025 225 T HN 0.580 nan 8.240 nan 0.000 0.529 226 N N -0.202 118.452 118.700 -0.076 0.000 2.223 226 N HA -0.128 4.612 4.740 -0.001 0.000 0.185 226 N C 1.681 177.170 175.510 -0.035 0.000 1.016 226 N CA 0.925 53.963 53.050 -0.020 0.000 0.863 226 N CB -0.312 38.181 38.487 0.010 0.000 0.983 226 N HN 0.575 nan 8.380 nan 0.000 0.429 227 L N 2.016 123.204 121.223 -0.057 0.000 1.994 227 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 227 L C 2.053 178.866 176.870 -0.095 0.000 1.071 227 L CA 1.729 56.529 54.840 -0.067 0.000 0.745 227 L CB -0.839 41.182 42.059 -0.063 0.000 0.892 227 L HN 0.142 nan 8.230 nan 0.000 0.431 228 E N -0.390 119.750 120.200 -0.099 0.000 2.085 228 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 228 E C 2.192 178.715 176.600 -0.127 0.000 0.994 228 E CA 1.459 57.792 56.400 -0.112 0.000 0.801 228 E CB -0.232 29.402 29.700 -0.110 0.000 0.743 228 E HN 0.433 nan 8.360 nan 0.000 0.453 229 I N 0.997 121.500 120.570 -0.111 0.000 2.208 229 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 229 I C 2.482 178.505 176.117 -0.156 0.000 1.097 229 I CA 1.075 62.316 61.300 -0.098 0.000 1.363 229 I CB -1.174 36.822 38.000 -0.007 0.000 1.051 229 I HN 0.013 nan 8.210 nan 0.000 0.413 230 V N 1.105 120.914 119.914 -0.175 0.000 2.295 230 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 230 V C 2.725 178.526 176.094 -0.488 0.000 1.049 230 V CA 1.654 63.732 62.300 -0.371 0.000 1.024 230 V CB -0.707 30.963 31.823 -0.254 0.000 0.648 230 V HN 0.368 nan 8.190 nan 0.000 0.447 231 R N 0.134 120.460 120.500 -0.290 0.000 2.073 231 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 231 R C 2.432 178.594 176.300 -0.230 0.000 1.134 231 R CA 1.502 57.459 56.100 -0.240 0.000 0.952 231 R CB -0.364 29.844 30.300 -0.153 0.000 0.850 231 R HN 0.486 nan 8.270 nan 0.000 0.433 232 K N 0.691 120.966 120.400 -0.208 0.000 2.097 232 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 232 K C 2.100 178.561 176.600 -0.231 0.000 1.049 232 K CA 1.024 57.195 56.287 -0.193 0.000 0.933 232 K CB -0.133 32.257 32.500 -0.183 0.000 0.717 232 K HN 0.200 nan 8.250 nan 0.000 0.442 233 L N 0.952 121.989 121.223 -0.309 0.000 2.275 233 L HA -0.171 4.168 4.340 -0.001 0.000 0.215 233 L C 2.140 178.919 176.870 -0.152 0.000 1.119 233 L CA 1.165 55.791 54.840 -0.358 0.000 0.790 233 L CB -0.287 41.579 42.059 -0.321 0.000 0.919 233 L HN 0.169 nan 8.230 nan 0.000 0.443 234 K N -0.399 119.851 120.400 -0.251 0.000 2.044 234 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 234 K C 2.187 178.782 176.600 -0.009 0.000 1.049 234 K CA 1.430 57.666 56.287 -0.084 0.000 0.945 234 K CB -0.244 32.154 32.500 -0.170 0.000 0.724 234 K HN 0.342 nan 8.250 nan 0.000 0.440 235 C N 0.772 120.035 119.300 -0.063 0.000 2.403 235 C HA -0.092 4.368 4.460 -0.001 0.000 0.282 235 C C 2.731 177.720 174.990 -0.001 0.000 1.297 235 C CA 0.784 59.782 59.018 -0.034 0.000 1.785 235 C CB -1.027 26.675 27.740 -0.062 0.000 1.963 235 C HN 0.454 nan 8.230 nan 0.000 0.507 236 S N 0.795 116.493 115.700 -0.004 0.000 2.603 236 S HA -0.067 4.402 4.470 -0.001 0.000 0.229 236 S C 1.105 175.794 174.600 0.148 0.000 0.972 236 S CA 1.126 59.354 58.200 0.047 0.000 0.935 236 S CB -1.023 62.152 63.200 -0.041 0.000 0.769 236 S HN 0.885 nan 8.310 nan 0.000 0.536 237 T N -0.265 114.376 114.554 0.145 0.000 2.674 237 T HA -0.108 4.241 4.350 -0.001 0.000 0.467 237 T C 1.224 176.022 174.700 0.163 0.000 0.780 237 T CA 0.945 63.137 62.100 0.153 0.000 3.122 237 T CB -2.458 66.466 68.868 0.094 0.000 1.283 237 T HN 1.448 nan 8.240 nan 0.000 0.386 238 G N 1.191 110.123 108.800 0.220 0.000 2.245 238 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.264 238 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.264 238 G C -0.114 174.870 174.900 0.140 0.000 0.985 238 G CA 0.493 45.668 45.100 0.125 0.000 0.625 238 G HN 0.944 nan 8.290 nan 0.000 0.536 239 E N 0.940 121.268 120.200 0.214 0.000 2.313 239 E HA 0.371 4.721 4.350 -0.001 0.000 0.272 239 E C 0.171 176.901 176.600 0.216 0.000 1.038 239 E CA -0.738 55.781 56.400 0.199 0.000 0.863 239 E CB 0.439 30.296 29.700 0.263 0.000 1.060 239 E HN 0.329 nan 8.360 nan 0.000 0.402 240 N N 1.944 120.661 118.700 0.030 0.000 2.463 240 N HA 0.172 4.912 4.740 -0.001 0.000 0.270 240 N C -0.601 174.877 175.510 -0.054 0.000 1.205 240 N CA -0.204 52.810 53.050 -0.060 0.000 0.974 240 N CB 0.596 38.843 38.487 -0.400 0.000 1.197 240 N HN 0.351 nan 8.380 nan 0.000 0.504 241 N N 1.076 119.745 118.700 -0.052 0.000 2.581 241 N HA 0.357 5.097 4.740 -0.001 0.000 0.279 241 N C -1.702 173.839 175.510 0.052 0.000 1.124 241 N CA -0.302 52.764 53.050 0.026 0.000 0.833 241 N CB 0.374 38.860 38.487 -0.002 0.000 1.338 241 N HN 0.567 nan 8.380 nan 0.000 0.533 242 L N -0.595 120.680 121.223 0.087 0.000 2.518 242 L HA 0.643 4.982 4.340 -0.001 0.000 0.257 242 L C -0.054 176.945 176.870 0.215 0.000 0.980 242 L CA -1.011 53.924 54.840 0.158 0.000 0.837 242 L CB 1.741 43.885 42.059 0.142 0.000 1.410 242 L HN 0.156 nan 8.230 nan 0.000 0.410 243 E N 0.738 121.093 120.200 0.258 0.000 2.442 243 E HA 0.242 4.592 4.350 -0.001 0.000 0.262 243 E C -0.905 175.858 176.600 0.271 0.000 1.004 243 E CA 0.574 57.139 56.400 0.276 0.000 0.928 243 E CB 0.656 30.528 29.700 0.287 0.000 0.937 243 E HN 0.740 nan 8.360 nan 0.000 0.446 244 T N 3.811 118.538 114.554 0.288 0.000 4.111 244 T HA 0.224 4.574 4.350 -0.001 0.000 0.346 244 T C -1.497 173.428 174.700 0.375 0.000 0.893 244 T CA -0.587 61.702 62.100 0.314 0.000 1.011 244 T CB 0.411 69.410 68.868 0.219 0.000 1.094 244 T HN 0.575 nan 8.240 nan 0.000 0.467 245 E N 1.967 122.415 120.200 0.414 0.000 2.450 245 E HA 0.441 4.790 4.350 -0.001 0.000 0.272 245 E C -0.971 175.827 176.600 0.331 0.000 0.967 245 E CA -1.302 55.321 56.400 0.371 0.000 0.818 245 E CB 1.853 31.697 29.700 0.241 0.000 1.401 245 E HN 0.510 nan 8.360 nan 0.000 0.450 246 K N 1.284 121.792 120.400 0.179 0.000 2.489 246 K HA 0.031 4.350 4.320 -0.001 0.000 0.278 246 K C -0.121 176.477 176.600 -0.002 0.000 1.000 246 K CA -0.209 56.071 56.287 -0.012 0.000 1.012 246 K CB 0.404 32.914 32.500 0.017 0.000 0.903 246 K HN 0.381 nan 8.250 nan 0.000 0.485 247 M N 7.151 126.698 119.600 -0.088 0.000 2.356 247 M HA 0.130 4.609 4.480 -0.001 0.000 0.348 247 M C -2.305 174.036 176.300 0.068 0.000 1.595 247 M CA -1.589 53.733 55.300 0.036 0.000 1.095 247 M CB 0.399 33.037 32.600 0.064 0.000 1.963 247 M HN 0.340 nan 8.290 nan 0.000 0.459 248 P HA 0.172 nan 4.420 nan 0.000 0.271 248 P C -2.299 175.031 177.300 0.050 0.000 1.220 248 P CA -0.943 62.195 63.100 0.063 0.000 0.768 248 P CB 0.327 32.068 31.700 0.068 0.000 0.848 249 P HA -0.217 nan 4.420 nan 0.000 0.216 249 P C 1.101 178.382 177.300 -0.030 0.000 1.150 249 P CA 1.398 64.496 63.100 -0.005 0.000 0.843 249 P CB -0.324 31.369 31.700 -0.012 0.000 0.787 250 N N -0.481 118.207 118.700 -0.020 0.000 2.609 250 N HA -0.137 4.603 4.740 -0.001 0.000 0.190 250 N C 0.812 176.308 175.510 -0.023 0.000 1.157 250 N CA 1.025 54.055 53.050 -0.033 0.000 0.918 250 N CB -0.313 38.153 38.487 -0.034 0.000 0.978 250 N HN 0.216 nan 8.380 nan 0.000 0.448 251 K N -0.262 120.136 120.400 -0.002 0.000 2.483 251 K HA 0.174 4.494 4.320 -0.001 0.000 0.206 251 K C 0.668 177.238 176.600 -0.050 0.000 1.086 251 K CA -0.141 56.167 56.287 0.035 0.000 1.052 251 K CB 0.661 33.238 32.500 0.128 0.000 0.904 251 K HN 0.141 nan 8.250 nan 0.000 0.557 252 E N 1.229 121.306 120.200 -0.206 0.000 2.150 252 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 252 E C 1.250 177.304 176.600 -0.910 0.000 0.985 252 E CA 0.765 56.752 56.400 -0.688 0.000 0.814 252 E CB 0.240 29.618 29.700 -0.536 0.000 0.752 252 E HN 0.161 nan 8.360 nan 0.000 0.466 253 E N 0.709 120.662 120.200 -0.412 0.000 2.333 253 E HA -0.138 4.211 4.350 -0.001 0.000 0.198 253 E C 1.705 178.248 176.600 -0.095 0.000 1.007 253 E CA 0.572 56.827 56.400 -0.242 0.000 0.845 253 E CB -0.053 29.581 29.700 -0.109 0.000 0.766 253 E HN 0.248 nan 8.360 nan 0.000 0.507 254 R N 0.017 120.451 120.500 -0.110 0.000 2.237 254 R HA -0.087 4.253 4.340 -0.001 0.000 0.219 254 R C 1.479 177.827 176.300 0.080 0.000 1.080 254 R CA 1.164 57.295 56.100 0.051 0.000 0.995 254 R CB 0.004 30.448 30.300 0.241 0.000 0.875 254 R HN 0.359 nan 8.270 nan 0.000 0.462 255 W N -1.728 119.557 121.300 -0.025 0.000 2.284 255 W HA 0.377 5.036 4.660 -0.001 0.000 0.334 255 W C 0.278 176.807 176.519 0.017 0.000 0.917 255 W CA -0.548 56.735 57.345 -0.103 0.000 1.621 255 W CB 0.007 29.295 29.460 -0.285 0.000 1.129 255 W HN -0.217 nan 8.180 nan 0.000 0.528 256 K N 1.358 121.680 120.400 -0.130 0.000 2.244 256 K HA 0.114 4.434 4.320 -0.001 0.000 0.200 256 K C 0.753 177.372 176.600 0.031 0.000 1.052 256 K CA 0.766 56.999 56.287 -0.090 0.000 0.980 256 K CB 0.241 32.569 32.500 -0.286 0.000 0.838 256 K HN -0.098 nan 8.250 nan 0.000 0.481 257 K N 1.534 121.983 120.400 0.082 0.000 2.118 257 K HA 0.305 4.625 4.320 -0.001 0.000 0.254 257 K C 0.280 176.982 176.600 0.169 0.000 0.961 257 K CA -0.475 55.844 56.287 0.053 0.000 0.876 257 K CB 1.519 33.968 32.500 -0.086 0.000 1.077 257 K HN -0.035 nan 8.250 nan 0.000 0.440 258 R N 1.121 121.654 120.500 0.054 0.000 2.531 258 R HA 0.301 4.640 4.340 -0.001 0.000 0.273 258 R C -0.412 175.957 176.300 0.116 0.000 1.070 258 R CA -0.314 55.854 56.100 0.113 0.000 1.112 258 R CB 0.360 30.671 30.300 0.019 0.000 1.049 258 R HN 0.411 nan 8.270 nan 0.000 0.508 259 Y N -0.777 119.533 120.300 0.017 0.000 2.562 259 Y HA 0.646 5.195 4.550 -0.001 0.000 0.343 259 Y C -0.080 175.852 175.900 0.052 0.000 1.025 259 Y CA -0.889 57.248 58.100 0.061 0.000 1.082 259 Y CB 2.327 40.874 38.460 0.145 0.000 1.264 259 Y HN 0.701 nan 8.280 nan 0.000 0.478 260 A N 0.373 123.304 122.820 0.185 0.000 2.572 260 A HA 0.698 5.017 4.320 -0.001 0.000 0.295 260 A C -1.892 175.772 177.584 0.132 0.000 1.072 260 A CA -0.761 51.351 52.037 0.125 0.000 0.691 260 A CB 1.012 20.049 19.000 0.061 0.000 1.291 260 A HN 0.431 nan 8.150 nan 0.000 0.404 261 V N 1.756 121.738 119.914 0.113 0.000 2.387 261 V HA 0.353 4.473 4.120 -0.001 0.000 0.260 261 V C -0.379 175.763 176.094 0.079 0.000 1.054 261 V CA -0.095 62.270 62.300 0.108 0.000 0.967 261 V CB 0.550 32.432 31.823 0.098 0.000 1.036 261 V HN 0.554 nan 8.190 nan 0.000 0.481 262 V N 4.718 124.678 119.914 0.077 0.000 2.349 262 V HA 0.462 4.581 4.120 -0.001 0.000 0.284 262 V C 0.031 176.157 176.094 0.053 0.000 1.014 262 V CA -0.502 61.830 62.300 0.053 0.000 0.826 262 V CB 1.118 32.964 31.823 0.038 0.000 1.009 262 V HN 0.970 nan 8.190 nan 0.000 0.431 263 D N 4.197 124.625 120.400 0.047 0.000 2.914 263 D HA -0.161 4.478 4.640 -0.001 0.000 0.226 263 D C 1.275 177.606 176.300 0.052 0.000 1.112 263 D CA 1.392 55.417 54.000 0.042 0.000 0.778 263 D CB -1.164 39.657 40.800 0.035 0.000 1.095 263 D HN 1.305 nan 8.370 nan 0.000 0.436 264 G N 0.017 108.854 108.800 0.062 0.000 2.212 264 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.266 264 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.266 264 G C 0.207 175.164 174.900 0.095 0.000 0.978 264 G CA 1.056 46.198 45.100 0.071 0.000 0.632 264 G HN 0.647 nan 8.290 nan 0.000 0.537 265 K N 0.493 120.955 120.400 0.103 0.000 2.376 265 K HA 0.671 4.990 4.320 -0.001 0.000 0.257 265 K C -0.287 176.418 176.600 0.175 0.000 0.939 265 K CA -1.530 54.842 56.287 0.142 0.000 0.809 265 K CB 2.142 34.714 32.500 0.120 0.000 1.121 265 K HN 0.531 nan 8.250 nan 0.000 0.425 266 L N 3.636 125.005 121.223 0.244 0.000 2.615 266 L HA 0.109 4.449 4.340 -0.001 0.000 0.271 266 L C -0.399 176.676 176.870 0.342 0.000 1.183 266 L CA 1.161 56.187 54.840 0.310 0.000 0.933 266 L CB -0.061 42.225 42.059 0.378 0.000 1.199 266 L HN 0.880 nan 8.230 nan 0.000 0.487 267 T N 1.829 116.524 114.554 0.234 0.000 2.856 267 T HA 0.377 4.727 4.350 -0.001 0.000 0.283 267 T C 0.066 174.728 174.700 -0.063 0.000 1.008 267 T CA -1.038 61.127 62.100 0.108 0.000 0.997 267 T CB 1.155 70.046 68.868 0.038 0.000 0.992 267 T HN 0.623 nan 8.240 nan 0.000 0.454 268 N N 1.020 119.537 118.700 -0.305 0.000 2.441 268 N HA 0.057 4.796 4.740 -0.001 0.000 0.251 268 N C 1.169 176.439 175.510 -0.400 0.000 1.242 268 N CA 0.726 53.313 53.050 -0.773 0.000 0.898 268 N CB 1.373 39.496 38.487 -0.605 0.000 1.100 268 N HN 0.968 nan 8.380 nan 0.000 0.443 269 T N -0.852 113.469 114.554 -0.388 0.000 2.975 269 T HA 0.292 4.641 4.350 -0.001 0.000 0.257 269 T C 1.133 175.739 174.700 -0.156 0.000 1.003 269 T CA 0.672 62.655 62.100 -0.195 0.000 0.932 269 T CB 0.046 68.838 68.868 -0.126 0.000 1.087 269 T HN 0.658 nan 8.240 nan 0.000 0.512 270 G N 2.111 110.796 108.800 -0.190 0.000 2.241 270 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.244 270 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.244 270 G C 0.067 174.915 174.900 -0.087 0.000 0.998 270 G CA -0.058 44.966 45.100 -0.127 0.000 0.621 270 G HN 0.583 nan 8.290 nan 0.000 0.519 271 I N 2.319 122.843 120.570 -0.078 0.000 2.664 271 I HA 0.207 4.376 4.170 -0.001 0.000 0.284 271 I C 1.209 177.312 176.117 -0.023 0.000 1.154 271 I CA -0.501 60.775 61.300 -0.040 0.000 1.402 271 I CB 0.239 38.222 38.000 -0.029 0.000 1.395 271 I HN -0.063 nan 8.210 nan 0.000 0.545 272 V N 8.427 128.335 119.914 -0.009 0.000 2.479 272 V HA 0.049 4.168 4.120 -0.001 0.000 0.281 272 V C 0.964 177.086 176.094 0.047 0.000 1.031 272 V CA -0.449 61.859 62.300 0.012 0.000 1.038 272 V CB 0.032 31.861 31.823 0.010 0.000 0.981 272 V HN 0.668 nan 8.190 nan 0.000 0.478 273 K N 3.570 124.018 120.400 0.080 0.000 2.107 273 K HA 0.669 4.988 4.320 -0.001 0.000 0.251 273 K C 0.283 177.021 176.600 0.229 0.000 1.012 273 K CA -0.373 55.994 56.287 0.134 0.000 0.920 273 K CB 0.786 33.357 32.500 0.118 0.000 1.033 273 K HN 0.741 nan 8.250 nan 0.000 0.478 274 A N 2.243 125.239 122.820 0.293 0.000 2.332 274 A HA 0.337 4.657 4.320 -0.001 0.000 0.258 274 A C -2.241 175.602 177.584 0.431 0.000 1.087 274 A CA -1.345 50.867 52.037 0.291 0.000 0.802 274 A CB -0.306 18.835 19.000 0.235 0.000 1.042 274 A HN 0.411 nan 8.150 nan 0.000 0.489 275 P HA 0.227 nan 4.420 nan 0.000 0.269 275 P C -2.496 174.620 177.300 -0.307 0.000 1.215 275 P CA -0.648 62.498 63.100 0.077 0.000 0.780 275 P CB -0.240 31.466 31.700 0.009 0.000 0.898 276 P HA 0.152 nan 4.420 nan 0.000 0.271 276 P C -2.296 174.539 177.300 -0.774 0.000 1.216 276 P CA -1.181 60.938 63.100 -1.636 0.000 0.771 276 P CB -0.662 30.030 31.700 -1.680 0.000 0.864 277 P HA 0.216 nan 4.420 nan 0.000 0.241 277 P C -0.978 176.178 177.300 -0.239 0.000 1.760 277 P CA 0.453 63.381 63.100 -0.287 0.000 1.081 277 P CB -0.131 31.467 31.700 -0.171 0.000 1.975 278 L N 1.552 122.627 121.223 -0.246 0.000 2.513 278 L HA 0.384 4.724 4.340 -0.001 0.000 0.261 278 L C 0.974 177.771 176.870 -0.123 0.000 0.945 278 L CA -0.600 54.138 54.840 -0.170 0.000 0.848 278 L CB 2.311 44.248 42.059 -0.204 0.000 1.334 278 L HN -0.279 nan 8.230 nan 0.000 0.407 279 K N 0.859 121.218 120.400 -0.068 0.000 2.116 279 K HA 0.112 4.431 4.320 -0.001 0.000 0.203 279 K C 0.533 177.120 176.600 -0.023 0.000 1.052 279 K CA 1.543 57.804 56.287 -0.042 0.000 0.952 279 K CB -0.005 32.483 32.500 -0.021 0.000 0.729 279 K HN 0.789 nan 8.250 nan 0.000 0.446 280 T N -0.620 113.933 114.554 -0.001 0.000 2.847 280 T HA 0.466 4.815 4.350 -0.001 0.000 0.279 280 T C -2.437 172.293 174.700 0.050 0.000 0.984 280 T CA -1.988 60.147 62.100 0.057 0.000 0.988 280 T CB 1.190 70.123 68.868 0.108 0.000 1.040 280 T HN -0.121 nan 8.240 nan 0.000 0.528 281 P HA 0.323 nan 4.420 nan 0.000 0.272 281 P C -0.615 176.674 177.300 -0.019 0.000 1.240 281 P CA -0.635 62.435 63.100 -0.050 0.000 0.791 281 P CB 0.347 31.935 31.700 -0.186 0.000 0.978 282 L N 1.258 122.325 121.223 -0.260 0.000 2.312 282 L HA 0.407 4.746 4.340 -0.001 0.000 0.281 282 L C -0.141 176.589 176.870 -0.232 0.000 1.070 282 L CA -0.209 54.506 54.840 -0.207 0.000 0.805 282 L CB 0.093 41.763 42.059 -0.648 0.000 1.174 282 L HN 0.285 nan 8.230 nan 0.000 0.434 283 F N 0.469 120.447 119.950 0.047 0.000 2.522 283 F HA 0.363 4.890 4.527 -0.001 0.000 0.324 283 F C 0.483 176.398 175.800 0.193 0.000 1.077 283 F CA -0.591 57.483 58.000 0.124 0.000 0.944 283 F CB 2.139 41.222 39.000 0.139 0.000 1.175 283 F HN 0.328 nan 8.300 nan 0.000 0.468 284 S N 1.143 117.039 115.700 0.328 0.000 2.554 284 S HA 0.858 5.328 4.470 -0.001 0.000 0.278 284 S C -0.055 174.729 174.600 0.308 0.000 1.242 284 S CA 0.122 58.506 58.200 0.306 0.000 1.051 284 S CB 0.918 64.260 63.200 0.235 0.000 0.986 284 S HN 0.972 nan 8.310 nan 0.000 0.502 285 G N 1.806 110.778 108.800 0.286 0.000 2.677 285 G HA2 0.508 4.468 3.960 -0.001 0.000 0.283 285 G HA3 0.508 4.468 3.960 -0.001 0.000 0.283 285 G C -0.821 174.223 174.900 0.240 0.000 1.221 285 G CA -0.154 45.109 45.100 0.272 0.000 0.851 285 G HN 0.843 nan 8.290 nan 0.000 0.504 286 S N -1.430 114.417 115.700 0.245 0.000 2.719 286 S HA 0.630 5.099 4.470 -0.001 0.000 0.285 286 S C 1.356 176.029 174.600 0.121 0.000 1.137 286 S CA 0.686 58.993 58.200 0.179 0.000 1.012 286 S CB 1.324 64.657 63.200 0.222 0.000 1.134 286 S HN 1.596 nan 8.310 nan 0.000 0.544 287 A N 0.211 122.936 122.820 -0.158 0.000 2.220 287 A HA 0.370 4.689 4.320 -0.001 0.000 0.211 287 A C -0.425 176.954 177.584 -0.342 0.000 1.176 287 A CA 0.157 52.066 52.037 -0.215 0.000 0.834 287 A CB -0.204 18.487 19.000 -0.516 0.000 0.868 287 A HN 0.680 nan 8.150 nan 0.000 0.488 288 Y N -0.129 120.155 120.300 -0.026 0.000 2.352 288 Y HA 0.583 5.133 4.550 -0.001 0.000 0.326 288 Y C -0.067 175.723 175.900 -0.183 0.000 1.166 288 Y CA -1.933 56.002 58.100 -0.275 0.000 1.182 288 Y CB 0.617 38.998 38.460 -0.131 0.000 1.216 288 Y HN 0.309 nan 8.280 nan 0.000 0.474 289 F N -1.927 118.050 119.950 0.044 0.000 2.789 289 F HA 0.842 5.368 4.527 -0.001 0.000 0.319 289 F C -1.788 173.947 175.800 -0.108 0.000 1.168 289 F CA -2.141 55.813 58.000 -0.076 0.000 0.934 289 F CB 0.796 39.638 39.000 -0.263 0.000 1.375 289 F HN 0.055 nan 8.300 nan 0.000 0.480 290 V N 2.369 122.442 119.914 0.265 0.000 2.555 290 V HA 0.599 4.718 4.120 -0.001 0.000 0.283 290 V C -0.768 175.382 176.094 0.093 0.000 1.020 290 V CA -0.345 62.038 62.300 0.139 0.000 0.883 290 V CB 1.097 32.910 31.823 -0.017 0.000 1.030 290 V HN 1.033 nan 8.190 nan 0.000 0.448 291 V N 1.589 121.570 119.914 0.111 0.000 3.046 291 V HA 0.911 5.031 4.120 -0.001 0.000 0.316 291 V C 0.327 176.523 176.094 0.170 0.000 1.104 291 V CA -0.518 61.732 62.300 -0.083 0.000 1.006 291 V CB 2.055 33.449 31.823 -0.716 0.000 1.058 291 V HN 0.804 nan 8.190 nan 0.000 0.440 292 T N -0.713 113.787 114.554 -0.091 0.000 2.882 292 T HA 0.354 4.704 4.350 -0.001 0.000 0.287 292 T C 0.936 175.569 174.700 -0.111 0.000 1.014 292 T CA 0.094 61.972 62.100 -0.369 0.000 1.049 292 T CB 1.158 69.790 68.868 -0.393 0.000 1.001 292 T HN 0.932 nan 8.240 nan 0.000 0.525 293 R N 0.230 120.570 120.500 -0.267 0.000 2.152 293 R HA -0.126 4.214 4.340 -0.001 0.000 0.232 293 R C 1.692 177.921 176.300 -0.118 0.000 1.117 293 R CA 1.580 57.450 56.100 -0.383 0.000 0.981 293 R CB -0.209 29.522 30.300 -0.949 0.000 0.870 293 R HN 0.782 nan 8.270 nan 0.000 0.451 294 E N -0.796 119.336 120.200 -0.113 0.000 2.152 294 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 294 E C 1.390 177.996 176.600 0.009 0.000 0.983 294 E CA 1.091 57.469 56.400 -0.037 0.000 0.818 294 E CB -0.379 29.284 29.700 -0.061 0.000 0.758 294 E HN 0.407 nan 8.360 nan 0.000 0.467 295 Y N 0.935 121.159 120.300 -0.126 0.000 2.097 295 Y HA -0.276 4.274 4.550 -0.001 0.000 0.282 295 Y C 2.021 177.868 175.900 -0.088 0.000 1.152 295 Y CA 1.435 59.460 58.100 -0.126 0.000 1.136 295 Y CB -0.379 37.977 38.460 -0.173 0.000 0.975 295 Y HN -0.125 nan 8.280 nan 0.000 0.498 296 V N 0.278 120.213 119.914 0.035 0.000 2.255 296 V HA -0.319 3.801 4.120 -0.001 0.000 0.247 296 V C 2.660 178.524 176.094 -0.383 0.000 1.051 296 V CA 2.089 64.331 62.300 -0.097 0.000 1.018 296 V CB -1.682 30.218 31.823 0.129 0.000 0.641 296 V HN 0.646 nan 8.190 nan 0.000 0.445 297 G N -1.795 106.645 108.800 -0.600 0.000 2.442 297 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.219 297 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.219 297 G C 1.575 176.246 174.900 -0.382 0.000 1.141 297 G CA 1.214 45.759 45.100 -0.925 0.000 0.763 297 G HN 0.562 nan 8.290 nan 0.000 0.554 298 Y N 0.797 120.903 120.300 -0.324 0.000 2.242 298 Y HA -0.061 4.488 4.550 -0.001 0.000 0.291 298 Y C 2.843 178.586 175.900 -0.263 0.000 1.137 298 Y CA 1.354 59.302 58.100 -0.253 0.000 1.181 298 Y CB -0.071 38.248 38.460 -0.235 0.000 0.989 298 Y HN 0.051 nan 8.280 nan 0.000 0.527 299 V N 0.053 119.881 119.914 -0.145 0.000 2.453 299 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 299 V C 2.247 178.270 176.094 -0.117 0.000 1.048 299 V CA 1.792 64.013 62.300 -0.132 0.000 1.049 299 V CB -0.548 31.181 31.823 -0.157 0.000 0.672 299 V HN 0.401 nan 8.190 nan 0.000 0.457 300 L N -0.441 120.679 121.223 -0.172 0.000 2.156 300 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 300 L C 2.242 179.031 176.870 -0.135 0.000 1.095 300 L CA 1.496 56.256 54.840 -0.133 0.000 0.770 300 L CB -0.326 41.619 42.059 -0.190 0.000 0.914 300 L HN 0.407 nan 8.230 nan 0.000 0.439 301 E N -1.498 118.578 120.200 -0.207 0.000 2.465 301 E HA 0.041 4.391 4.350 -0.001 0.000 0.209 301 E C 0.553 177.000 176.600 -0.256 0.000 0.951 301 E CA -0.323 55.960 56.400 -0.194 0.000 0.997 301 E CB 0.301 29.894 29.700 -0.177 0.000 1.025 301 E HN 0.277 nan 8.360 nan 0.000 0.500 302 N N 1.543 120.005 118.700 -0.397 0.000 2.479 302 N HA -0.058 4.681 4.740 -0.001 0.000 0.257 302 N C 0.369 175.737 175.510 -0.237 0.000 1.232 302 N CA 0.308 53.080 53.050 -0.463 0.000 0.920 302 N CB 1.174 39.162 38.487 -0.831 0.000 1.105 302 N HN -0.051 nan 8.380 nan 0.000 0.444 303 E N 2.221 122.311 120.200 -0.184 0.000 2.046 303 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 303 E C 1.287 177.843 176.600 -0.074 0.000 0.982 303 E CA 1.231 57.569 56.400 -0.104 0.000 0.800 303 E CB -0.075 29.576 29.700 -0.082 0.000 0.756 303 E HN 0.591 nan 8.360 nan 0.000 0.449 304 N N 0.656 119.315 118.700 -0.068 0.000 2.142 304 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 304 N C 1.687 177.182 175.510 -0.024 0.000 1.023 304 N CA 0.869 53.897 53.050 -0.036 0.000 0.852 304 N CB -0.089 38.388 38.487 -0.016 0.000 0.998 304 N HN 0.132 nan 8.380 nan 0.000 0.424 305 I N 1.550 122.107 120.570 -0.022 0.000 2.208 305 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 305 I C 2.224 178.341 176.117 0.002 0.000 1.097 305 I CA 1.204 62.506 61.300 0.003 0.000 1.363 305 I CB -1.118 36.885 38.000 0.006 0.000 1.051 305 I HN 0.077 nan 8.210 nan 0.000 0.413 306 Q N 1.101 120.890 119.800 -0.019 0.000 2.096 306 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 306 Q C 2.136 178.133 176.000 -0.005 0.000 0.982 306 Q CA 1.488 57.287 55.803 -0.006 0.000 0.850 306 Q CB -0.152 28.573 28.738 -0.022 0.000 0.901 306 Q HN 0.309 nan 8.270 nan 0.000 0.422 307 K N -0.157 120.238 120.400 -0.008 0.000 2.283 307 K HA -0.089 4.231 4.320 -0.001 0.000 0.202 307 K C 1.884 178.505 176.600 0.036 0.000 1.048 307 K CA 0.513 56.802 56.287 0.003 0.000 0.948 307 K CB -0.268 32.225 32.500 -0.010 0.000 0.742 307 K HN 0.219 nan 8.250 nan 0.000 0.458 308 L N 0.561 121.802 121.223 0.031 0.000 2.127 308 L HA 0.031 4.371 4.340 -0.001 0.000 0.203 308 L C 2.149 179.103 176.870 0.141 0.000 1.080 308 L CA 1.231 56.120 54.840 0.081 0.000 0.768 308 L CB -0.287 41.794 42.059 0.036 0.000 0.924 308 L HN 0.001 nan 8.230 nan 0.000 0.444 309 M N -0.090 119.530 119.600 0.033 0.000 2.080 309 M HA -0.213 4.267 4.480 -0.001 0.000 0.260 309 M C 2.101 178.159 176.300 -0.404 0.000 1.068 309 M CA 2.259 57.499 55.300 -0.100 0.000 1.109 309 M CB -0.882 31.761 32.600 0.071 0.000 1.342 309 M HN 0.455 nan 8.290 nan 0.000 0.405 310 E N -0.179 119.892 120.200 -0.215 0.000 2.118 310 E HA -0.261 4.088 4.350 -0.001 0.000 0.195 310 E C 1.933 178.412 176.600 -0.201 0.000 0.992 310 E CA 1.603 57.849 56.400 -0.257 0.000 0.804 310 E CB -0.865 28.773 29.700 -0.103 0.000 0.741 310 E HN 0.680 nan 8.360 nan 0.000 0.458 311 W N 2.120 123.300 121.300 -0.200 0.000 2.363 311 W HA -0.035 4.624 4.660 -0.001 0.000 0.296 311 W C 2.248 178.711 176.519 -0.094 0.000 1.212 311 W CA 2.108 59.387 57.345 -0.110 0.000 1.260 311 W CB -0.101 29.329 29.460 -0.049 0.000 1.131 311 W HN 0.150 nan 8.180 nan 0.000 0.530 312 A N -0.279 122.463 122.820 -0.129 0.000 2.169 312 A HA -0.075 4.245 4.320 -0.001 0.000 0.212 312 A C 1.789 179.121 177.584 -0.420 0.000 1.153 312 A CA 0.901 52.805 52.037 -0.222 0.000 0.756 312 A CB -0.591 18.491 19.000 0.135 0.000 0.813 312 A HN 0.496 nan 8.150 nan 0.000 0.471 313 Q N 0.383 119.720 119.800 -0.772 0.000 2.173 313 Q HA -0.220 4.120 4.340 -0.001 0.000 0.208 313 Q C 0.314 176.150 176.000 -0.273 0.000 0.989 313 Q CA 1.560 56.839 55.803 -0.873 0.000 0.872 313 Q CB -0.094 28.142 28.738 -0.838 0.000 0.909 313 Q HN 0.885 nan 8.270 nan 0.000 0.420 314 D N -0.721 119.544 120.400 -0.226 0.000 2.643 314 D HA 0.016 4.655 4.640 -0.001 0.000 0.244 314 D C -0.008 176.288 176.300 -0.007 0.000 1.257 314 D CA -0.066 53.897 54.000 -0.063 0.000 0.831 314 D CB -0.161 40.606 40.800 -0.055 0.000 1.043 314 D HN 0.041 nan 8.370 nan 0.000 0.488 315 T N -3.399 111.124 114.554 -0.051 0.000 2.923 315 T HA 0.415 4.764 4.350 -0.001 0.000 0.281 315 T C -0.504 174.090 174.700 -0.176 0.000 0.995 315 T CA -0.890 61.183 62.100 -0.046 0.000 0.985 315 T CB 1.406 70.336 68.868 0.103 0.000 1.114 315 T HN 0.048 nan 8.240 nan 0.000 0.548 316 Y N 0.801 120.771 120.300 -0.551 0.000 2.350 316 Y HA 0.423 4.972 4.550 -0.001 0.000 0.340 316 Y C 0.967 176.796 175.900 -0.118 0.000 1.006 316 Y CA 0.087 57.837 58.100 -0.582 0.000 1.166 316 Y CB 0.395 38.245 38.460 -1.016 0.000 1.168 316 Y HN 1.040 nan 8.280 nan 0.000 0.502 317 S N 6.331 121.623 115.700 -0.682 0.000 3.608 317 S HA -0.119 4.350 4.470 -0.001 0.000 0.382 317 S C -1.544 172.965 174.600 -0.152 0.000 0.945 317 S CA 0.382 58.316 58.200 -0.444 0.000 1.256 317 S CB -0.383 62.593 63.200 -0.374 0.000 0.913 317 S HN 0.809 nan 8.310 nan 0.000 0.518 318 P HA -0.125 nan 4.420 nan 0.000 0.222 318 P C 1.211 178.081 177.300 -0.716 0.000 1.147 318 P CA 1.413 64.213 63.100 -0.501 0.000 0.790 318 P CB -0.180 31.380 31.700 -0.235 0.000 0.780 319 D N 0.310 120.442 120.400 -0.447 0.000 2.351 319 D HA -0.168 4.471 4.640 -0.001 0.000 0.216 319 D C 1.150 177.323 176.300 -0.211 0.000 0.968 319 D CA 0.740 54.502 54.000 -0.398 0.000 0.899 319 D CB -0.567 40.090 40.800 -0.237 0.000 0.907 319 D HN 0.295 nan 8.370 nan 0.000 0.514 320 E N -1.059 119.062 120.200 -0.131 0.000 2.465 320 E HA 0.112 4.461 4.350 -0.001 0.000 0.195 320 E C 0.210 176.942 176.600 0.220 0.000 1.028 320 E CA -0.230 56.215 56.400 0.075 0.000 0.899 320 E CB 0.158 29.930 29.700 0.121 0.000 1.032 320 E HN 0.473 nan 8.360 nan 0.000 0.468 321 F N -2.965 117.021 119.950 0.060 0.000 2.953 321 F HA 0.198 4.724 4.527 -0.001 0.000 0.382 321 F C 1.026 176.849 175.800 0.039 0.000 0.965 321 F CA -0.413 57.640 58.000 0.088 0.000 1.081 321 F CB -0.129 38.926 39.000 0.091 0.000 1.132 321 F HN -0.084 nan 8.300 nan 0.000 0.567 322 L N 0.465 121.342 121.223 -0.576 0.000 2.005 322 L HA -0.034 4.306 4.340 -0.001 0.000 0.207 322 L C 1.912 178.666 176.870 -0.194 0.000 1.072 322 L CA 2.421 56.951 54.840 -0.516 0.000 0.744 322 L CB -0.849 40.656 42.059 -0.924 0.000 0.895 322 L HN 0.424 nan 8.230 nan 0.000 0.433 323 W N 0.320 121.660 121.300 0.068 0.000 2.353 323 W HA -0.151 4.509 4.660 -0.001 0.000 0.319 323 W C 2.707 179.298 176.519 0.121 0.000 1.207 323 W CA 0.699 58.119 57.345 0.125 0.000 1.291 323 W CB -0.594 28.973 29.460 0.177 0.000 1.159 323 W HN 0.242 nan 8.180 nan 0.000 0.478 324 A N -0.027 123.018 122.820 0.375 0.000 2.032 324 A HA -0.200 4.119 4.320 -0.001 0.000 0.221 324 A C 1.774 179.476 177.584 0.196 0.000 1.165 324 A CA 2.296 54.494 52.037 0.268 0.000 0.645 324 A CB -1.080 18.117 19.000 0.328 0.000 0.807 324 A HN 0.303 nan 8.150 nan 0.000 0.453 325 T N -0.218 114.486 114.554 0.250 0.000 3.014 325 T HA 0.052 4.401 4.350 -0.001 0.000 0.263 325 T C 1.673 176.427 174.700 0.091 0.000 1.078 325 T CA 0.779 63.018 62.100 0.232 0.000 1.135 325 T CB -0.127 68.913 68.868 0.285 0.000 0.895 325 T HN 0.320 nan 8.240 nan 0.000 0.480 326 I N 1.647 122.299 120.570 0.136 0.000 2.353 326 I HA -0.047 4.122 4.170 -0.001 0.000 0.248 326 I C 2.429 178.586 176.117 0.067 0.000 1.119 326 I CA 1.174 62.541 61.300 0.113 0.000 1.417 326 I CB -1.253 36.868 38.000 0.202 0.000 1.078 326 I HN 0.218 nan 8.210 nan 0.000 0.421 327 Q N 1.409 121.246 119.800 0.062 0.000 2.508 327 Q HA -0.147 4.193 4.340 -0.001 0.000 0.214 327 Q C 1.358 177.187 176.000 -0.285 0.000 0.979 327 Q CA 1.305 57.016 55.803 -0.154 0.000 0.911 327 Q CB -0.004 28.566 28.738 -0.279 0.000 0.969 327 Q HN 0.277 nan 8.270 nan 0.000 0.504 328 R N -0.468 119.872 120.500 -0.268 0.000 2.543 328 R HA 0.254 4.593 4.340 -0.001 0.000 0.323 328 R C -0.296 175.897 176.300 -0.180 0.000 1.002 328 R CA -0.256 55.644 56.100 -0.333 0.000 1.106 328 R CB 0.522 30.323 30.300 -0.832 0.000 1.280 328 R HN 0.154 nan 8.270 nan 0.000 0.549 329 I N 2.954 123.449 120.570 -0.125 0.000 2.441 329 I HA 0.137 4.307 4.170 -0.001 0.000 0.287 329 I C -1.228 174.824 176.117 -0.108 0.000 1.049 329 I CA -2.413 58.839 61.300 -0.080 0.000 1.381 329 I CB 1.040 39.005 38.000 -0.058 0.000 1.409 329 I HN -0.270 nan 8.210 nan 0.000 0.523 330 P HA -0.224 nan 4.420 nan 0.000 0.216 330 P C 1.181 178.418 177.300 -0.105 0.000 1.167 330 P CA 1.631 64.686 63.100 -0.073 0.000 0.914 330 P CB 0.146 31.825 31.700 -0.035 0.000 0.793 331 E N -0.539 119.600 120.200 -0.102 0.000 2.274 331 E HA -0.034 4.316 4.350 -0.001 0.000 0.194 331 E C 0.584 176.927 176.600 -0.429 0.000 0.996 331 E CA 0.429 56.747 56.400 -0.138 0.000 0.840 331 E CB -1.101 28.625 29.700 0.043 0.000 0.772 331 E HN 0.089 nan 8.360 nan 0.000 0.491 332 V N 4.331 123.894 119.914 -0.585 0.000 2.540 332 V HA 0.023 4.143 4.120 -0.001 0.000 0.297 332 V C -2.136 173.698 176.094 -0.432 0.000 1.024 332 V CA -0.932 60.872 62.300 -0.827 0.000 1.105 332 V CB 0.056 31.567 31.823 -0.521 0.000 0.938 332 V HN 0.033 nan 8.190 nan 0.000 0.482 333 P HA 0.214 nan 4.420 nan 0.000 0.267 333 P C 0.906 178.154 177.300 -0.087 0.000 1.205 333 P CA 1.246 64.248 63.100 -0.163 0.000 0.765 333 P CB 0.610 32.245 31.700 -0.109 0.000 0.828 334 G N 1.935 110.690 108.800 -0.076 0.000 2.162 334 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 334 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 334 G C 0.489 175.295 174.900 -0.158 0.000 0.976 334 G CA 0.381 45.442 45.100 -0.065 0.000 0.655 334 G HN 0.752 nan 8.290 nan 0.000 0.533 335 S N -0.667 114.933 115.700 -0.167 0.000 2.641 335 S HA 0.796 5.265 4.470 -0.001 0.000 0.261 335 S C 0.130 174.679 174.600 -0.085 0.000 1.257 335 S CA -0.466 57.574 58.200 -0.267 0.000 0.983 335 S CB 1.150 64.230 63.200 -0.199 0.000 0.990 335 S HN 0.492 nan 8.310 nan 0.000 0.572 336 F N -0.098 119.731 119.950 -0.202 0.000 2.561 336 F HA 0.511 5.037 4.527 -0.001 0.000 0.321 336 F C -2.455 173.107 175.800 -0.397 0.000 1.065 336 F CA -3.032 54.771 58.000 -0.328 0.000 0.934 336 F CB 2.148 41.019 39.000 -0.214 0.000 1.215 336 F HN 0.307 nan 8.300 nan 0.000 0.471 337 P HA 0.027 nan 4.420 nan 0.000 0.272 337 P C 0.214 177.474 177.300 -0.066 0.000 1.223 337 P CA -0.048 62.887 63.100 -0.275 0.000 0.784 337 P CB 0.800 32.261 31.700 -0.398 0.000 0.923 338 S N -0.315 115.398 115.700 0.023 0.000 2.547 338 S HA -0.063 4.406 4.470 -0.001 0.000 0.235 338 S C 1.049 175.826 174.600 0.294 0.000 0.980 338 S CA 0.090 58.375 58.200 0.142 0.000 0.941 338 S CB -0.753 62.581 63.200 0.224 0.000 0.763 338 S HN 0.486 nan 8.310 nan 0.000 0.532 339 S N 1.768 117.630 115.700 0.269 0.000 2.546 339 S HA 0.122 4.592 4.470 -0.001 0.000 0.290 339 S C 0.770 175.569 174.600 0.332 0.000 1.290 339 S CA -0.453 57.924 58.200 0.294 0.000 1.069 339 S CB -0.141 63.245 63.200 0.310 0.000 0.846 339 S HN 0.507 nan 8.310 nan 0.000 0.495 340 N N 3.562 122.413 118.700 0.251 0.000 2.635 340 N HA -0.028 4.711 4.740 -0.001 0.000 0.191 340 N C 1.381 176.968 175.510 0.128 0.000 1.155 340 N CA 0.577 53.763 53.050 0.227 0.000 0.927 340 N CB 0.025 38.615 38.487 0.172 0.000 0.976 340 N HN 0.608 nan 8.380 nan 0.000 0.448 341 K N -0.508 119.922 120.400 0.049 0.000 2.283 341 K HA -0.071 4.248 4.320 -0.001 0.000 0.202 341 K C 0.398 176.833 176.600 -0.275 0.000 1.048 341 K CA 0.866 57.062 56.287 -0.151 0.000 0.948 341 K CB 0.068 32.396 32.500 -0.288 0.000 0.742 341 K HN 0.385 nan 8.250 nan 0.000 0.458 342 Y N 0.898 121.195 120.300 -0.005 0.000 2.466 342 Y HA 0.065 4.614 4.550 -0.001 0.000 0.272 342 Y C -0.005 175.884 175.900 -0.020 0.000 1.169 342 Y CA -0.658 57.379 58.100 -0.104 0.000 1.285 342 Y CB 0.135 38.511 38.460 -0.140 0.000 1.078 342 Y HN -0.093 nan 8.280 nan 0.000 0.523 343 D N 1.168 121.688 120.400 0.200 0.000 2.472 343 D HA 0.082 4.721 4.640 -0.001 0.000 0.237 343 D C -0.380 176.037 176.300 0.195 0.000 1.141 343 D CA 0.774 54.919 54.000 0.242 0.000 0.875 343 D CB 0.751 41.690 40.800 0.231 0.000 1.192 343 D HN 0.115 nan 8.370 nan 0.000 0.450 344 L N 1.732 123.107 121.223 0.254 0.000 2.356 344 L HA 0.277 4.617 4.340 -0.001 0.000 0.277 344 L C 0.345 177.358 176.870 0.238 0.000 0.996 344 L CA -0.676 54.305 54.840 0.235 0.000 0.822 344 L CB 1.700 43.938 42.059 0.298 0.000 1.256 344 L HN 0.436 nan 8.230 nan 0.000 0.413 345 S N -0.168 115.659 115.700 0.212 0.000 2.669 345 S HA 0.137 4.606 4.470 -0.001 0.000 0.270 345 S C 0.780 175.544 174.600 0.273 0.000 1.225 345 S CA -0.509 57.819 58.200 0.213 0.000 0.991 345 S CB 1.307 64.607 63.200 0.166 0.000 0.987 345 S HN 0.726 nan 8.310 nan 0.000 0.552 346 D N 0.631 121.205 120.400 0.290 0.000 2.311 346 D HA -0.155 4.485 4.640 -0.001 0.000 0.212 346 D C 1.321 177.923 176.300 0.503 0.000 0.972 346 D CA 1.065 55.288 54.000 0.372 0.000 0.887 346 D CB -0.272 40.745 40.800 0.361 0.000 0.915 346 D HN 0.410 nan 8.370 nan 0.000 0.497 347 M N -0.051 119.814 119.600 0.440 0.000 2.545 347 M HA 0.089 4.568 4.480 -0.001 0.000 0.264 347 M C 1.409 177.948 176.300 0.398 0.000 1.155 347 M CA 0.344 55.954 55.300 0.518 0.000 1.162 347 M CB -0.576 32.251 32.600 0.378 0.000 1.330 347 M HN -0.013 nan 8.290 nan 0.000 0.479 348 N N 1.191 120.077 118.700 0.310 0.000 2.171 348 N HA 0.041 4.781 4.740 -0.001 0.000 0.184 348 N C 0.851 176.554 175.510 0.323 0.000 1.021 348 N CA 0.624 53.835 53.050 0.268 0.000 0.854 348 N CB -0.115 38.484 38.487 0.187 0.000 0.994 348 N HN 0.249 nan 8.380 nan 0.000 0.426 349 A N 0.894 123.896 122.820 0.303 0.000 2.409 349 A HA 0.245 4.564 4.320 -0.001 0.000 0.246 349 A C 1.129 178.771 177.584 0.098 0.000 1.099 349 A CA 0.018 52.184 52.037 0.216 0.000 0.789 349 A CB 0.084 19.248 19.000 0.273 0.000 1.053 349 A HN 0.247 nan 8.150 nan 0.000 0.503 350 I N -2.920 117.616 120.570 -0.056 0.000 4.082 350 I HA 0.392 4.561 4.170 -0.001 0.000 0.337 350 I C 1.635 177.848 176.117 0.161 0.000 1.352 350 I CA 0.638 61.806 61.300 -0.220 0.000 1.097 350 I CB -0.742 36.992 38.000 -0.443 0.000 1.048 350 I HN 0.467 nan 8.210 nan 0.000 0.393 351 A N 1.403 124.374 122.820 0.251 0.000 1.837 351 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 351 A C 1.423 179.215 177.584 0.346 0.000 1.210 351 A CA 1.628 53.823 52.037 0.264 0.000 0.632 351 A CB -0.382 18.768 19.000 0.250 0.000 0.843 351 A HN 0.462 nan 8.150 nan 0.000 0.448 352 R N -2.656 118.087 120.500 0.404 0.000 2.564 352 R HA 0.478 4.817 4.340 -0.001 0.000 0.284 352 R C -1.643 174.741 176.300 0.141 0.000 1.031 352 R CA -0.655 55.626 56.100 0.302 0.000 0.904 352 R CB 0.968 31.398 30.300 0.216 0.000 1.199 352 R HN 0.307 nan 8.270 nan 0.000 0.443 353 F N 5.522 125.369 119.950 -0.171 0.000 2.421 353 F HA 0.548 5.075 4.527 -0.000 0.000 0.358 353 F C -1.077 174.684 175.800 -0.065 0.000 1.115 353 F CA -0.411 57.337 58.000 -0.420 0.000 1.160 353 F CB 0.690 39.495 39.000 -0.324 0.000 1.123 353 F HN 0.176 nan 8.300 nan 0.000 0.508 354 V N 6.624 126.169 119.914 -0.615 0.000 2.623 354 V HA 0.310 4.429 4.120 -0.001 0.000 0.304 354 V C -0.605 174.980 176.094 -0.848 0.000 1.054 354 V CA -1.220 60.729 62.300 -0.585 0.000 0.882 354 V CB 1.992 33.666 31.823 -0.247 0.000 1.002 354 V HN 0.556 nan 8.190 nan 0.000 0.424 355 K N 3.809 123.612 120.400 -0.995 0.000 2.248 355 K HA 0.371 4.690 4.320 -0.001 0.000 0.281 355 K C -1.282 174.968 176.600 -0.583 0.000 1.054 355 K CA -0.241 55.414 56.287 -1.054 0.000 0.903 355 K CB 1.118 33.156 32.500 -0.771 0.000 1.077 355 K HN 0.559 nan 8.250 nan 0.000 0.474 356 W N 2.055 123.322 121.300 -0.054 0.000 2.417 356 W HA 0.170 4.829 4.660 -0.001 0.000 0.317 356 W C 1.588 178.017 176.519 -0.151 0.000 1.121 356 W CA -0.311 56.947 57.345 -0.145 0.000 1.208 356 W CB 1.001 30.317 29.460 -0.240 0.000 1.253 356 W HN 0.667 nan 8.180 nan 0.000 0.533 357 Q N 1.847 121.589 119.800 -0.096 0.000 2.096 357 Q HA -0.293 4.047 4.340 -0.001 0.000 0.208 357 Q C 1.385 177.312 176.000 -0.122 0.000 0.993 357 Q CA 2.253 57.956 55.803 -0.167 0.000 0.862 357 Q CB -0.321 28.131 28.738 -0.477 0.000 0.915 357 Q HN 0.715 nan 8.270 nan 0.000 0.416 358 Y N -2.788 117.493 120.300 -0.032 0.000 2.488 358 Y HA 0.193 4.743 4.550 -0.001 0.000 0.319 358 Y C 0.243 175.968 175.900 -0.291 0.000 1.212 358 Y CA -0.294 57.687 58.100 -0.199 0.000 1.273 358 Y CB -0.248 38.024 38.460 -0.314 0.000 1.074 358 Y HN 0.053 nan 8.280 nan 0.000 0.503 359 F N -0.099 119.970 119.950 0.198 0.000 2.856 359 F HA 0.243 4.770 4.527 -0.001 0.000 0.338 359 F C 0.813 176.557 175.800 -0.094 0.000 1.005 359 F CA -1.288 56.765 58.000 0.087 0.000 1.155 359 F CB -0.054 38.999 39.000 0.089 0.000 1.010 359 F HN -0.048 nan 8.300 nan 0.000 0.587 360 E N 0.381 120.720 120.200 0.231 0.000 2.422 360 E HA 0.447 4.797 4.350 -0.001 0.000 0.260 360 E C 0.720 177.353 176.600 0.055 0.000 1.108 360 E CA 0.650 57.137 56.400 0.144 0.000 0.943 360 E CB 0.477 30.344 29.700 0.278 0.000 0.961 360 E HN 0.288 nan 8.360 nan 0.000 0.443 361 G N 1.307 110.110 108.800 0.005 0.000 2.534 361 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.142 361 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.142 361 G C -1.598 173.284 174.900 -0.031 0.000 1.178 361 G CA -0.766 44.334 45.100 -0.000 0.000 1.037 361 G HN 0.536 nan 8.290 nan 0.000 0.474 362 D N 0.200 120.588 120.400 -0.020 0.000 2.316 362 D HA 0.512 5.151 4.640 -0.001 0.000 0.245 362 D C 1.507 177.793 176.300 -0.023 0.000 1.171 362 D CA -0.119 53.869 54.000 -0.020 0.000 0.856 362 D CB 1.634 42.433 40.800 -0.001 0.000 1.090 362 D HN 0.192 nan 8.370 nan 0.000 0.476 363 V N 2.890 122.785 119.914 -0.032 0.000 2.490 363 V HA -0.173 3.947 4.120 -0.001 0.000 0.250 363 V C 1.801 177.923 176.094 0.047 0.000 1.061 363 V CA 1.986 64.291 62.300 0.010 0.000 1.064 363 V CB -0.499 31.355 31.823 0.052 0.000 0.670 363 V HN 0.742 nan 8.190 nan 0.000 0.461 364 S N -0.026 115.698 115.700 0.040 0.000 2.767 364 S HA 0.152 4.622 4.470 -0.001 0.000 0.253 364 S C 0.528 175.145 174.600 0.028 0.000 1.082 364 S CA 0.325 58.550 58.200 0.042 0.000 1.148 364 S CB -0.558 62.666 63.200 0.040 0.000 0.808 364 S HN 0.610 nan 8.310 nan 0.000 0.466 365 N N -0.449 118.266 118.700 0.024 0.000 2.425 365 N HA 0.208 4.947 4.740 -0.001 0.000 0.237 365 N C 0.538 176.058 175.510 0.017 0.000 1.406 365 N CA 0.639 53.700 53.050 0.019 0.000 1.198 365 N CB 0.178 38.674 38.487 0.016 0.000 1.331 365 N HN 0.470 nan 8.380 nan 0.000 0.550 366 G N -0.623 108.188 108.800 0.017 0.000 2.176 366 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.232 366 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.232 366 G C 0.188 175.085 174.900 -0.004 0.000 0.986 366 G CA 0.053 45.161 45.100 0.013 0.000 0.643 366 G HN 0.796 nan 8.290 nan 0.000 0.522 367 A N 0.948 123.754 122.820 -0.024 0.000 2.301 367 A HA 0.796 5.115 4.320 -0.001 0.000 0.298 367 A C -0.147 177.348 177.584 -0.149 0.000 1.185 367 A CA -0.766 51.218 52.037 -0.087 0.000 0.830 367 A CB 1.113 20.063 19.000 -0.084 0.000 1.112 367 A HN 0.077 nan 8.150 nan 0.000 0.508 368 P HA -0.085 nan 4.420 nan 0.000 0.219 368 P C -0.429 176.805 177.300 -0.110 0.000 1.146 368 P CA 1.690 64.641 63.100 -0.247 0.000 0.808 368 P CB -0.216 31.228 31.700 -0.427 0.000 0.779 369 Y N -5.599 114.696 120.300 -0.009 0.000 2.624 369 Y HA 0.665 5.214 4.550 -0.001 0.000 0.334 369 Y C -3.114 172.548 175.900 -0.397 0.000 1.155 369 Y CA -3.823 54.019 58.100 -0.431 0.000 1.046 369 Y CB -0.528 37.844 38.460 -0.146 0.000 1.316 369 Y HN -0.352 nan 8.280 nan 0.000 0.457 370 P HA 0.202 nan 4.420 nan 0.000 0.272 370 P C -2.609 174.680 177.300 -0.017 0.000 1.254 370 P CA -0.786 62.164 63.100 -0.250 0.000 0.795 370 P CB 0.082 31.557 31.700 -0.376 0.000 1.022 371 P HA 0.073 nan 4.420 nan 0.000 0.276 371 P C -0.452 176.881 177.300 0.055 0.000 1.244 371 P CA -0.305 62.837 63.100 0.069 0.000 0.801 371 P CB 0.309 32.041 31.700 0.053 0.000 1.006 372 C N 1.920 121.254 119.300 0.057 0.000 2.648 372 C HA 0.102 4.562 4.460 -0.001 0.000 0.419 372 C C 1.831 176.802 174.990 -0.032 0.000 1.352 372 C CA 0.590 59.576 59.018 -0.054 0.000 1.816 372 C CB -1.225 26.324 27.740 -0.318 0.000 2.598 372 C HN 0.557 nan 8.230 nan 0.000 0.598 373 S N 3.359 119.052 115.700 -0.012 0.000 2.501 373 S HA 0.162 4.631 4.470 -0.001 0.000 0.220 373 S C 1.278 175.865 174.600 -0.022 0.000 0.997 373 S CA 0.722 58.925 58.200 0.005 0.000 0.919 373 S CB 0.114 63.341 63.200 0.044 0.000 0.778 373 S HN 1.033 nan 8.310 nan 0.000 0.523 374 G N 1.364 110.116 108.800 -0.081 0.000 3.182 374 G HA2 0.543 4.503 3.960 -0.001 0.000 0.167 374 G HA3 0.543 4.503 3.960 -0.001 0.000 0.167 374 G C -0.042 174.766 174.900 -0.153 0.000 1.537 374 G CA 0.254 45.293 45.100 -0.101 0.000 1.046 374 G HN 0.412 nan 8.290 nan 0.000 0.580 375 V N -3.710 116.075 119.914 -0.215 0.000 3.126 375 V HA 0.693 4.813 4.120 -0.001 0.000 0.314 375 V C -0.875 175.010 176.094 -0.349 0.000 1.138 375 V CA -1.188 61.003 62.300 -0.182 0.000 1.034 375 V CB 1.748 33.526 31.823 -0.075 0.000 1.075 375 V HN 0.679 nan 8.190 nan 0.000 0.442 376 H N 0.071 119.064 119.070 -0.128 0.000 2.492 376 H HA 0.799 5.354 4.556 -0.001 0.000 0.345 376 H C -1.307 173.948 175.328 -0.121 0.000 1.136 376 H CA -0.452 55.501 56.048 -0.158 0.000 1.202 376 H CB 2.243 31.930 29.762 -0.126 0.000 1.524 376 H HN 0.617 nan 8.280 nan 0.000 0.506 377 V N 3.231 123.127 119.914 -0.030 0.000 2.524 377 V HA 0.207 4.327 4.120 -0.001 0.000 0.297 377 V C 0.491 176.568 176.094 -0.028 0.000 1.035 377 V CA -0.809 61.472 62.300 -0.031 0.000 0.867 377 V CB 1.513 33.301 31.823 -0.058 0.000 1.004 377 V HN 0.867 nan 8.190 nan 0.000 0.426 378 R N 3.150 123.656 120.500 0.010 0.000 3.525 378 R HA -0.215 4.124 4.340 -0.001 0.000 0.276 378 R C 0.979 177.341 176.300 0.104 0.000 1.116 378 R CA 0.660 56.792 56.100 0.054 0.000 0.745 378 R CB -1.566 28.763 30.300 0.049 0.000 1.185 378 R HN 1.030 nan 8.270 nan 0.000 0.454 379 S N -3.585 112.160 115.700 0.075 0.000 2.929 379 S HA -0.167 4.303 4.470 -0.001 0.000 0.271 379 S C 0.349 174.922 174.600 -0.045 0.000 1.295 379 S CA 1.187 59.433 58.200 0.075 0.000 1.277 379 S CB -0.613 62.749 63.200 0.270 0.000 1.557 379 S HN 0.281 nan 8.310 nan 0.000 0.666 380 V N 2.032 121.810 119.914 -0.227 0.000 2.465 380 V HA 0.387 4.507 4.120 -0.001 0.000 0.279 380 V C 1.131 176.936 176.094 -0.483 0.000 1.045 380 V CA -0.666 61.291 62.300 -0.572 0.000 0.938 380 V CB 1.307 32.718 31.823 -0.687 0.000 0.986 380 V HN 0.654 nan 8.190 nan 0.000 0.467 381 C N 6.085 124.981 119.300 -0.673 0.000 2.662 381 C HA 0.464 4.923 4.460 -0.001 0.000 0.420 381 C C 0.395 174.774 174.990 -1.017 0.000 1.314 381 C CA -0.062 58.419 59.018 -0.895 0.000 1.963 381 C CB -0.039 27.191 27.740 -0.851 0.000 2.686 381 C HN 0.706 nan 8.230 nan 0.000 0.609 382 V N 8.183 127.588 119.914 -0.849 0.000 2.276 382 V HA 0.301 4.420 4.120 -0.001 0.000 0.268 382 V C -0.095 175.639 176.094 -0.600 0.000 1.032 382 V CA -0.399 61.464 62.300 -0.728 0.000 0.810 382 V CB -0.389 31.212 31.823 -0.370 0.000 1.060 382 V HN 0.828 nan 8.190 nan 0.000 0.446 383 F N 2.146 121.867 119.950 -0.381 0.000 2.604 383 F HA 0.284 4.811 4.527 -0.000 0.000 0.326 383 F C 1.366 177.130 175.800 -0.061 0.000 1.070 383 F CA 1.514 59.364 58.000 -0.251 0.000 1.303 383 F CB 0.018 38.791 39.000 -0.379 0.000 0.974 383 F HN 0.497 nan 8.300 nan 0.000 0.636 384 G N -0.825 108.111 108.800 0.226 0.000 2.766 384 G HA2 0.561 4.521 3.960 -0.001 0.000 0.288 384 G HA3 0.561 4.521 3.960 -0.001 0.000 0.288 384 G C 0.157 175.173 174.900 0.193 0.000 1.408 384 G CA -0.470 44.734 45.100 0.174 0.000 0.852 384 G HN 0.811 nan 8.290 nan 0.000 0.487 385 A N -0.753 122.158 122.820 0.152 0.000 2.024 385 A HA 0.137 4.457 4.320 -0.001 0.000 0.220 385 A C 2.391 180.030 177.584 0.092 0.000 1.164 385 A CA 2.420 54.529 52.037 0.120 0.000 0.643 385 A CB -0.774 18.264 19.000 0.064 0.000 0.806 385 A HN 1.424 nan 8.150 nan 0.000 0.451 386 G N -1.135 107.713 108.800 0.079 0.000 2.679 386 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.212 386 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.212 386 G C 0.707 175.671 174.900 0.106 0.000 1.137 386 G CA 0.930 46.072 45.100 0.070 0.000 0.787 386 G HN 0.464 nan 8.290 nan 0.000 0.534 387 D N -0.217 120.271 120.400 0.147 0.000 2.389 387 D HA 0.131 4.771 4.640 -0.001 0.000 0.206 387 D C 2.507 178.908 176.300 0.169 0.000 1.055 387 D CA -0.187 53.930 54.000 0.194 0.000 0.856 387 D CB 0.399 41.378 40.800 0.299 0.000 0.957 387 D HN 0.267 nan 8.370 nan 0.000 0.509 388 L N 0.258 121.559 121.223 0.129 0.000 1.976 388 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 388 L C 2.496 179.400 176.870 0.058 0.000 1.071 388 L CA 0.992 55.882 54.840 0.083 0.000 0.746 388 L CB -0.739 41.357 42.059 0.062 0.000 0.890 388 L HN -0.006 nan 8.230 nan 0.000 0.432 389 S N -0.704 115.034 115.700 0.063 0.000 2.380 389 S HA -0.308 4.161 4.470 -0.001 0.000 0.229 389 S C 1.716 176.360 174.600 0.073 0.000 1.050 389 S CA 2.227 60.455 58.200 0.047 0.000 1.100 389 S CB -0.512 62.731 63.200 0.073 0.000 0.984 389 S HN 0.493 nan 8.310 nan 0.000 0.434 390 W N 1.328 122.615 121.300 -0.023 0.000 2.379 390 W HA -0.009 4.650 4.660 -0.000 0.000 0.307 390 W C 2.615 179.067 176.519 -0.113 0.000 1.200 390 W CA 1.800 59.127 57.345 -0.030 0.000 1.297 390 W CB -0.589 28.893 29.460 0.038 0.000 1.140 390 W HN 0.343 nan 8.180 nan 0.000 0.507 391 M N -0.077 119.618 119.600 0.159 0.000 2.089 391 M HA -0.292 4.188 4.480 -0.001 0.000 0.257 391 M C 1.941 178.086 176.300 -0.259 0.000 1.071 391 M CA 1.899 57.123 55.300 -0.127 0.000 1.096 391 M CB -0.674 31.918 32.600 -0.014 0.000 1.330 391 M HN 0.072 nan 8.290 nan 0.000 0.403 392 L N -0.529 120.602 121.223 -0.153 0.000 2.349 392 L HA -0.199 4.141 4.340 -0.001 0.000 0.220 392 L C 2.193 178.943 176.870 -0.199 0.000 1.130 392 L CA 1.034 55.788 54.840 -0.144 0.000 0.791 392 L CB -0.507 41.480 42.059 -0.120 0.000 0.918 392 L HN 0.363 nan 8.230 nan 0.000 0.444 393 R N -1.067 119.244 120.500 -0.315 0.000 2.297 393 R HA 0.026 4.365 4.340 -0.001 0.000 0.197 393 R C 0.472 176.525 176.300 -0.410 0.000 0.943 393 R CA -0.095 55.791 56.100 -0.357 0.000 1.038 393 R CB 0.232 30.265 30.300 -0.445 0.000 0.957 393 R HN 0.307 nan 8.270 nan 0.000 0.484 394 Q N 0.281 119.799 119.800 -0.470 0.000 2.382 394 Q HA -0.010 4.330 4.340 -0.001 0.000 0.229 394 Q C 0.865 176.780 176.000 -0.140 0.000 1.006 394 Q CA 0.455 56.020 55.803 -0.396 0.000 0.916 394 Q CB 0.523 28.950 28.738 -0.518 0.000 1.235 394 Q HN 0.511 nan 8.270 nan 0.000 0.512 395 H N -1.519 117.423 119.070 -0.213 0.000 2.529 395 H HA 0.216 4.772 4.556 -0.001 0.000 0.277 395 H C -0.243 174.949 175.328 -0.227 0.000 1.004 395 H CA -0.378 55.537 56.048 -0.222 0.000 1.167 395 H CB 0.312 29.937 29.762 -0.229 0.000 1.445 395 H HN 0.398 nan 8.280 nan 0.000 0.554 396 H N 1.186 120.389 119.070 0.222 0.000 2.679 396 H HA 0.020 4.576 4.556 -0.001 0.000 0.369 396 H C 1.243 176.596 175.328 0.042 0.000 1.178 396 H CA 0.060 56.200 56.048 0.153 0.000 1.419 396 H CB 2.234 32.160 29.762 0.274 0.000 1.458 396 H HN 0.286 nan 8.280 nan 0.000 0.605 397 L N 0.622 121.952 121.223 0.178 0.000 2.162 397 L HA 0.034 4.374 4.340 -0.001 0.000 0.205 397 L C 0.031 176.808 176.870 -0.155 0.000 1.086 397 L CA 1.142 56.010 54.840 0.047 0.000 0.778 397 L CB 0.068 42.267 42.059 0.234 0.000 0.928 397 L HN 0.266 nan 8.230 nan 0.000 0.446 398 F N -0.961 119.064 119.950 0.124 0.000 2.599 398 F HA 0.667 5.194 4.527 -0.001 0.000 0.311 398 F C 0.053 175.965 175.800 0.186 0.000 1.076 398 F CA -1.046 57.024 58.000 0.117 0.000 0.937 398 F CB 1.453 40.478 39.000 0.042 0.000 1.282 398 F HN -0.300 nan 8.300 nan 0.000 0.460 399 A N 1.898 124.965 122.820 0.412 0.000 2.330 399 A HA 0.787 5.107 4.320 -0.001 0.000 0.329 399 A C -1.184 176.638 177.584 0.396 0.000 1.135 399 A CA -0.565 51.684 52.037 0.353 0.000 0.817 399 A CB 1.551 20.666 19.000 0.192 0.000 1.269 399 A HN 0.727 nan 8.150 nan 0.000 0.469 400 N N 0.434 119.328 118.700 0.325 0.000 2.371 400 N HA 0.336 5.075 4.740 -0.001 0.000 0.280 400 N C -1.396 174.046 175.510 -0.113 0.000 1.084 400 N CA -0.354 52.799 53.050 0.172 0.000 0.892 400 N CB 1.957 40.466 38.487 0.038 0.000 1.653 400 N HN 0.847 nan 8.380 nan 0.000 0.480 401 K N 0.997 121.100 120.400 -0.495 0.000 2.352 401 K HA 0.650 4.970 4.320 -0.001 0.000 0.240 401 K C -1.217 175.168 176.600 -0.359 0.000 1.017 401 K CA -0.547 55.611 56.287 -0.214 0.000 0.851 401 K CB 1.639 34.058 32.500 -0.135 0.000 1.261 401 K HN 0.209 nan 8.250 nan 0.000 0.451 402 F N -0.471 119.532 119.950 0.089 0.000 2.631 402 F HA 0.470 4.997 4.527 -0.001 0.000 0.328 402 F C -0.661 175.146 175.800 0.013 0.000 1.067 402 F CA -0.482 57.566 58.000 0.079 0.000 0.969 402 F CB 2.297 41.355 39.000 0.098 0.000 1.332 402 F HN 0.612 nan 8.300 nan 0.000 0.490 403 D N 0.749 121.277 120.400 0.214 0.000 2.937 403 D HA 0.276 4.916 4.640 -0.001 0.000 0.215 403 D C -0.123 176.213 176.300 0.060 0.000 1.274 403 D CA -0.312 53.746 54.000 0.097 0.000 0.869 403 D CB 1.868 42.698 40.800 0.050 0.000 1.675 403 D HN 0.500 nan 8.370 nan 0.000 0.538 404 M N 1.177 120.782 119.600 0.009 0.000 2.419 404 M HA -0.027 4.452 4.480 -0.001 0.000 0.264 404 M C 0.402 176.698 176.300 -0.007 0.000 1.082 404 M CA 0.811 56.093 55.300 -0.030 0.000 1.119 404 M CB 0.176 32.733 32.600 -0.072 0.000 1.398 404 M HN 0.244 nan 8.290 nan 0.000 0.453 405 D N -0.281 120.121 120.400 0.003 0.000 2.323 405 D HA -0.031 4.608 4.640 -0.001 0.000 0.209 405 D C 1.850 178.185 176.300 0.059 0.000 0.973 405 D CA 0.822 54.833 54.000 0.018 0.000 0.874 405 D CB 0.349 41.149 40.800 -0.000 0.000 0.930 405 D HN 0.151 nan 8.370 nan 0.000 0.521 406 V N -0.466 119.485 119.914 0.061 0.000 3.048 406 V HA 0.104 4.224 4.120 -0.001 0.000 0.241 406 V C 0.164 176.322 176.094 0.105 0.000 1.129 406 V CA 0.372 62.711 62.300 0.066 0.000 1.128 406 V CB 0.649 32.486 31.823 0.023 0.000 0.849 406 V HN 0.012 nan 8.190 nan 0.000 0.475 407 D N -0.822 119.650 120.400 0.120 0.000 2.296 407 D HA 0.186 4.825 4.640 -0.001 0.000 0.224 407 D C -2.732 173.620 176.300 0.087 0.000 1.324 407 D CA -0.822 53.276 54.000 0.165 0.000 0.940 407 D CB 1.974 42.885 40.800 0.185 0.000 1.492 407 D HN 0.069 nan 8.370 nan 0.000 0.531 408 P HA 0.182 nan 4.420 nan 0.000 0.249 408 P C 0.721 177.739 177.300 -0.471 0.000 1.241 408 P CA 0.270 63.204 63.100 -0.277 0.000 0.781 408 P CB -0.073 31.428 31.700 -0.332 0.000 1.088 409 F N -0.609 119.368 119.950 0.045 0.000 2.559 409 F HA 0.265 4.791 4.527 -0.001 0.000 0.286 409 F C 2.395 178.190 175.800 -0.007 0.000 1.108 409 F CA 0.368 58.374 58.000 0.011 0.000 1.436 409 F CB -1.197 37.806 39.000 0.005 0.000 1.130 409 F HN -0.136 nan 8.300 nan 0.000 0.584 410 A N 0.823 123.759 122.820 0.194 0.000 1.883 410 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 410 A C 2.183 179.727 177.584 -0.067 0.000 1.186 410 A CA 1.837 53.987 52.037 0.189 0.000 0.624 410 A CB -1.064 18.187 19.000 0.417 0.000 0.822 410 A HN 0.372 nan 8.150 nan 0.000 0.444 411 I N -1.145 119.260 120.570 -0.275 0.000 2.286 411 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 411 I C 2.700 178.549 176.117 -0.446 0.000 1.104 411 I CA 1.492 62.362 61.300 -0.716 0.000 1.397 411 I CB -0.403 37.156 38.000 -0.735 0.000 1.072 411 I HN 0.384 nan 8.210 nan 0.000 0.417 412 Q N 1.054 120.716 119.800 -0.230 0.000 1.998 412 Q HA -0.243 4.097 4.340 -0.001 0.000 0.209 412 Q C 2.400 178.384 176.000 -0.026 0.000 1.002 412 Q CA 2.699 58.436 55.803 -0.111 0.000 0.858 412 Q CB -0.715 28.003 28.738 -0.033 0.000 0.932 412 Q HN 0.534 nan 8.270 nan 0.000 0.416 413 C N -0.434 118.885 119.300 0.031 0.000 2.432 413 C HA -0.092 4.368 4.460 -0.001 0.000 0.277 413 C C 2.605 177.639 174.990 0.075 0.000 1.249 413 C CA 0.648 59.701 59.018 0.060 0.000 1.725 413 C CB -1.363 26.414 27.740 0.062 0.000 2.028 413 C HN 0.649 nan 8.230 nan 0.000 0.477 414 L N 1.620 122.866 121.223 0.039 0.000 2.013 414 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 414 L C 2.147 179.148 176.870 0.218 0.000 1.073 414 L CA 2.375 57.288 54.840 0.123 0.000 0.753 414 L CB -1.029 41.067 42.059 0.062 0.000 0.890 414 L HN 0.314 nan 8.230 nan 0.000 0.432 415 D N -0.462 120.037 120.400 0.165 0.000 2.092 415 D HA -0.268 4.372 4.640 -0.001 0.000 0.193 415 D C 2.086 178.452 176.300 0.109 0.000 0.994 415 D CA 1.781 55.922 54.000 0.234 0.000 0.828 415 D CB -0.117 40.755 40.800 0.121 0.000 0.963 415 D HN 0.703 nan 8.370 nan 0.000 0.450 416 E N -1.143 119.101 120.200 0.075 0.000 2.347 416 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 416 E C 2.128 178.765 176.600 0.062 0.000 1.008 416 E CA 0.725 57.156 56.400 0.052 0.000 0.852 416 E CB -0.530 29.197 29.700 0.046 0.000 0.783 416 E HN 0.526 nan 8.360 nan 0.000 0.505 417 H N 1.627 120.704 119.070 0.012 0.000 2.343 417 H HA 0.018 4.573 4.556 -0.001 0.000 0.303 417 H C 2.020 177.339 175.328 -0.015 0.000 1.068 417 H CA 1.154 57.202 56.048 0.000 0.000 1.359 417 H CB 0.113 29.877 29.762 0.004 0.000 1.402 417 H HN 0.230 nan 8.280 nan 0.000 0.515 418 L N 0.538 121.656 121.223 -0.174 0.000 2.141 418 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 418 L C 2.937 179.691 176.870 -0.194 0.000 1.094 418 L CA 1.052 55.745 54.840 -0.244 0.000 0.763 418 L CB -0.341 41.634 42.059 -0.140 0.000 0.908 418 L HN 0.178 nan 8.230 nan 0.000 0.437 419 R N 0.878 121.307 120.500 -0.118 0.000 2.061 419 R HA -0.156 4.183 4.340 -0.001 0.000 0.230 419 R C 2.386 178.629 176.300 -0.097 0.000 1.140 419 R CA 1.636 57.681 56.100 -0.091 0.000 0.940 419 R CB -0.592 29.677 30.300 -0.052 0.000 0.839 419 R HN 0.112 nan 8.270 nan 0.000 0.429 420 R N 0.489 120.934 120.500 -0.092 0.000 2.091 420 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 420 R C 2.160 178.390 176.300 -0.116 0.000 1.136 420 R CA 2.052 58.105 56.100 -0.079 0.000 0.959 420 R CB -0.258 30.014 30.300 -0.047 0.000 0.856 420 R HN 0.245 nan 8.270 nan 0.000 0.437 421 K N -0.119 120.158 120.400 -0.205 0.000 1.991 421 K HA -0.143 4.176 4.320 -0.001 0.000 0.212 421 K C 1.978 178.494 176.600 -0.139 0.000 1.049 421 K CA 1.598 57.759 56.287 -0.210 0.000 0.932 421 K CB -0.267 32.016 32.500 -0.361 0.000 0.717 421 K HN 0.235 nan 8.250 nan 0.000 0.441 422 A N 1.370 124.106 122.820 -0.139 0.000 1.986 422 A HA -0.110 4.209 4.320 -0.001 0.000 0.220 422 A C 1.200 178.741 177.584 -0.072 0.000 1.171 422 A CA 1.094 53.072 52.037 -0.099 0.000 0.640 422 A CB -0.551 18.391 19.000 -0.096 0.000 0.811 422 A HN 0.341 nan 8.150 nan 0.000 0.451 423 L N 0.816 121.997 121.223 -0.069 0.000 2.404 423 L HA 0.290 4.630 4.340 -0.001 0.000 0.277 423 L C -0.011 176.830 176.870 -0.048 0.000 1.184 423 L CA 0.006 54.816 54.840 -0.051 0.000 1.013 423 L CB -0.381 41.651 42.059 -0.045 0.000 1.318 423 L HN 0.437 nan 8.230 nan 0.000 0.435 424 E N 0.000 120.174 120.200 -0.043 0.000 2.725 424 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 424 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 424 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 424 E HN 0.000 nan 8.360 nan 0.000 0.440