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 1wzc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIRLIFLDID KTLIPGYEPD PAKPIIEELK DMGFEIIFNS SKTRAEQEYY DATA SEQUENCE RKELEVETPF ISENGSAIFI PKGYFPFDVK GKEVGNYIVI ELGIRVEKIR DATA SEQUENCE EELKKLENIY GLKYYGNSTK EEIEKFTGMP PELVPLAMER EYSETIFEWS DATA SEQUENCE RDGWEEVLVE GGFKVTMGSR FYTVHGNSDK GKAAKILLDF YKRLGQIESY DATA SEQUENCE AVGDSYNDFP MFEVVDKVFI VGSLKHKKAQ NVSSIIDVLE VIKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 4.010 124.589 120.570 0.015 0.000 2.331 2 I HA 0.420 4.586 4.170 -0.006 0.000 0.292 2 I C -0.201 175.872 176.117 -0.074 0.000 0.998 2 I CA -0.635 60.660 61.300 -0.008 0.000 1.267 2 I CB 1.411 39.456 38.000 0.076 0.000 1.386 2 I HN 0.583 nan 8.210 nan 0.000 0.476 3 R N 7.106 127.483 120.500 -0.204 0.000 2.215 3 R HA 0.582 4.919 4.340 -0.006 0.000 0.336 3 R C -1.030 175.132 176.300 -0.230 0.000 0.996 3 R CA -0.579 55.308 56.100 -0.354 0.000 0.847 3 R CB 1.031 30.734 30.300 -0.995 0.000 1.127 3 R HN 0.529 nan 8.270 nan 0.000 0.465 4 L N 4.257 125.467 121.223 -0.022 0.000 2.325 4 L HA 0.595 4.931 4.340 -0.006 0.000 0.278 4 L C -0.374 176.587 176.870 0.151 0.000 1.023 4 L CA -0.862 53.938 54.840 -0.067 0.000 0.811 4 L CB 1.863 43.746 42.059 -0.294 0.000 1.249 4 L HN 0.582 nan 8.230 nan 0.000 0.431 5 I N 2.170 122.741 120.570 0.002 0.000 2.500 5 I HA 0.355 4.521 4.170 -0.006 0.000 0.286 5 I C -1.325 174.711 176.117 -0.136 0.000 1.063 5 I CA -0.396 60.923 61.300 0.032 0.000 1.062 5 I CB 1.334 39.257 38.000 -0.129 0.000 1.223 5 I HN 0.338 nan 8.210 nan 0.000 0.435 6 F N 7.812 127.856 119.950 0.156 0.000 2.413 6 F HA 0.373 4.897 4.527 -0.005 0.000 0.359 6 F C -0.053 175.842 175.800 0.159 0.000 1.122 6 F CA -0.250 57.842 58.000 0.154 0.000 1.160 6 F CB 0.915 40.021 39.000 0.177 0.000 1.146 6 F HN 0.253 nan 8.300 nan 0.000 0.514 7 L N 4.185 125.574 121.223 0.277 0.000 2.280 7 L HA 0.312 4.648 4.340 -0.006 0.000 0.287 7 L C -0.229 176.805 176.870 0.273 0.000 1.023 7 L CA -0.756 54.230 54.840 0.243 0.000 0.819 7 L CB 1.112 43.292 42.059 0.203 0.000 1.212 7 L HN 0.510 nan 8.230 nan 0.000 0.420 8 D N 2.752 123.267 120.400 0.192 0.000 2.360 8 D HA 0.172 4.808 4.640 -0.006 0.000 0.242 8 D C 0.741 177.057 176.300 0.026 0.000 1.184 8 D CA 0.129 54.200 54.000 0.119 0.000 0.930 8 D CB 1.147 42.002 40.800 0.092 0.000 1.161 8 D HN 0.384 nan 8.370 nan 0.000 0.447 9 I N -0.240 120.285 120.570 -0.076 0.000 3.325 9 I HA 0.076 4.242 4.170 -0.006 0.000 0.237 9 I C 0.396 176.386 176.117 -0.213 0.000 1.068 9 I CA -0.315 60.843 61.300 -0.237 0.000 1.511 9 I CB -0.203 37.530 38.000 -0.445 0.000 1.409 9 I HN 0.361 nan 8.210 nan 0.000 0.464 10 D N 2.198 122.490 120.400 -0.181 0.000 2.434 10 D HA -0.034 4.603 4.640 -0.006 0.000 0.252 10 D C 0.212 176.439 176.300 -0.122 0.000 1.185 10 D CA 0.584 54.480 54.000 -0.173 0.000 0.886 10 D CB 0.358 41.089 40.800 -0.116 0.000 1.148 10 D HN 0.084 nan 8.370 nan 0.000 0.483 11 K N 1.860 122.176 120.400 -0.139 0.000 3.407 11 K HA -0.166 4.150 4.320 -0.006 0.000 0.312 11 K C 0.648 177.213 176.600 -0.059 0.000 1.302 11 K CA 1.251 57.482 56.287 -0.094 0.000 0.931 11 K CB -2.043 30.411 32.500 -0.076 0.000 1.257 11 K HN 0.567 nan 8.250 nan 0.000 0.454 12 T N -0.769 113.746 114.554 -0.065 0.000 3.361 12 T HA 0.142 4.488 4.350 -0.006 0.000 0.241 12 T C 1.436 176.105 174.700 -0.052 0.000 0.998 12 T CA 0.349 62.432 62.100 -0.030 0.000 1.215 12 T CB -0.025 68.849 68.868 0.010 0.000 1.196 12 T HN 0.116 nan 8.240 nan 0.000 0.376 13 L N 1.765 122.940 121.223 -0.080 0.000 2.209 13 L HA 0.489 4.825 4.340 -0.006 0.000 0.207 13 L C 0.298 177.104 176.870 -0.107 0.000 1.094 13 L CA 1.106 55.894 54.840 -0.088 0.000 0.790 13 L CB -0.079 41.921 42.059 -0.098 0.000 0.932 13 L HN 0.397 nan 8.230 nan 0.000 0.447 14 I N -6.074 114.411 120.570 -0.143 0.000 2.769 14 I HA 0.417 4.583 4.170 -0.006 0.000 0.298 14 I C -2.176 173.861 176.117 -0.132 0.000 1.128 14 I CA -2.053 59.170 61.300 -0.128 0.000 1.031 14 I CB 1.387 39.297 38.000 -0.150 0.000 1.235 14 I HN -0.294 nan 8.210 nan 0.000 0.423 15 P HA 0.071 nan 4.420 nan 0.000 0.217 15 P C 0.665 177.879 177.300 -0.143 0.000 1.151 15 P CA 1.029 64.073 63.100 -0.094 0.000 0.828 15 P CB 0.288 31.955 31.700 -0.054 0.000 0.788 16 G N -2.482 106.227 108.800 -0.151 0.000 3.302 16 G HA2 0.216 4.172 3.960 -0.006 0.000 0.170 16 G HA3 0.216 4.172 3.960 -0.006 0.000 0.170 16 G C -0.391 174.296 174.900 -0.355 0.000 1.119 16 G CA -0.135 44.819 45.100 -0.244 0.000 0.826 16 G HN 0.000 nan 8.290 nan 0.000 0.646 17 Y N 0.740 121.097 120.300 0.096 0.000 2.449 17 Y HA 0.342 4.888 4.550 -0.006 0.000 0.254 17 Y C 1.119 177.181 175.900 0.270 0.000 1.140 17 Y CA -0.169 58.042 58.100 0.185 0.000 1.272 17 Y CB 0.599 39.154 38.460 0.157 0.000 1.114 17 Y HN 0.189 nan 8.280 nan 0.000 0.525 18 E N 1.751 122.119 120.200 0.280 0.000 2.338 18 E HA 0.031 4.377 4.350 -0.006 0.000 0.272 18 E C -1.805 174.942 176.600 0.245 0.000 1.029 18 E CA -1.564 54.986 56.400 0.250 0.000 0.872 18 E CB 0.908 30.697 29.700 0.148 0.000 1.015 18 E HN 0.089 nan 8.360 nan 0.000 0.417 19 P HA -0.084 nan 4.420 nan 0.000 0.219 19 P C 0.122 177.471 177.300 0.083 0.000 1.154 19 P CA 0.783 64.005 63.100 0.203 0.000 0.826 19 P CB 0.290 32.056 31.700 0.111 0.000 0.795 20 D N 0.478 120.917 120.400 0.065 0.000 2.248 20 D HA -0.218 4.418 4.640 -0.006 0.000 0.189 20 D C -0.778 175.534 176.300 0.020 0.000 1.011 20 D CA 2.029 56.049 54.000 0.034 0.000 0.868 20 D CB -2.364 38.457 40.800 0.036 0.000 0.931 20 D HN 0.310 nan 8.370 nan 0.000 0.449 21 P HA -0.044 nan 4.420 nan 0.000 0.223 21 P C 0.781 178.074 177.300 -0.011 0.000 1.144 21 P CA 1.504 64.603 63.100 -0.001 0.000 0.783 21 P CB 0.013 31.709 31.700 -0.007 0.000 0.771 22 A N -0.664 122.153 122.820 -0.006 0.000 2.030 22 A HA -0.050 4.266 4.320 -0.006 0.000 0.215 22 A C 1.993 179.578 177.584 0.002 0.000 1.164 22 A CA 0.715 52.747 52.037 -0.009 0.000 0.697 22 A CB -0.575 18.421 19.000 -0.007 0.000 0.827 22 A HN 0.056 nan 8.150 nan 0.000 0.457 23 K N 0.021 120.424 120.400 0.006 0.000 2.032 23 K HA -0.190 4.126 4.320 -0.006 0.000 0.218 23 K C -0.760 175.835 176.600 -0.008 0.000 1.054 23 K CA 2.162 58.450 56.287 0.003 0.000 0.941 23 K CB -1.294 31.207 32.500 0.001 0.000 0.720 23 K HN 0.328 nan 8.250 nan 0.000 0.449 24 P HA -0.167 nan 4.420 nan 0.000 0.216 24 P C 1.255 178.532 177.300 -0.038 0.000 1.150 24 P CA 1.106 64.192 63.100 -0.024 0.000 0.837 24 P CB -0.024 31.662 31.700 -0.024 0.000 0.786 25 I N -1.032 119.512 120.570 -0.044 0.000 2.142 25 I HA -0.182 3.984 4.170 -0.006 0.000 0.240 25 I C 2.219 178.292 176.117 -0.074 0.000 1.078 25 I CA 1.517 62.775 61.300 -0.070 0.000 1.343 25 I CB -1.553 36.407 38.000 -0.067 0.000 1.046 25 I HN -0.054 nan 8.210 nan 0.000 0.405 26 I N 0.966 121.513 120.570 -0.038 0.000 2.286 26 I HA -0.219 3.947 4.170 -0.006 0.000 0.248 26 I C 2.552 178.647 176.117 -0.036 0.000 1.115 26 I CA 1.345 62.626 61.300 -0.031 0.000 1.392 26 I CB -1.212 36.798 38.000 0.017 0.000 1.065 26 I HN 0.268 nan 8.210 nan 0.000 0.418 27 E N 0.537 120.720 120.200 -0.027 0.000 2.047 27 E HA -0.233 4.113 4.350 -0.006 0.000 0.191 27 E C 2.039 178.623 176.600 -0.026 0.000 0.987 27 E CA 1.025 57.413 56.400 -0.021 0.000 0.799 27 E CB -0.282 29.408 29.700 -0.016 0.000 0.752 27 E HN 0.436 nan 8.360 nan 0.000 0.449 28 E N 1.161 121.335 120.200 -0.043 0.000 2.077 28 E HA -0.108 4.238 4.350 -0.006 0.000 0.193 28 E C 2.176 178.747 176.600 -0.047 0.000 0.989 28 E CA 0.769 57.140 56.400 -0.049 0.000 0.800 28 E CB -0.367 29.288 29.700 -0.073 0.000 0.746 28 E HN 0.187 nan 8.360 nan 0.000 0.452 29 L N 0.115 121.284 121.223 -0.089 0.000 2.046 29 L HA -0.191 4.146 4.340 -0.006 0.000 0.208 29 L C 2.508 179.419 176.870 0.067 0.000 1.077 29 L CA 1.521 56.301 54.840 -0.100 0.000 0.747 29 L CB -0.336 41.580 42.059 -0.238 0.000 0.896 29 L HN 0.112 nan 8.230 nan 0.000 0.432 30 K N -0.139 120.273 120.400 0.020 0.000 2.002 30 K HA -0.176 4.141 4.320 -0.006 0.000 0.209 30 K C 1.741 178.364 176.600 0.038 0.000 1.048 30 K CA 1.641 57.948 56.287 0.033 0.000 0.930 30 K CB -0.206 32.299 32.500 0.007 0.000 0.714 30 K HN 0.266 nan 8.250 nan 0.000 0.438 31 D N 0.699 121.113 120.400 0.023 0.000 2.182 31 D HA -0.159 4.478 4.640 -0.006 0.000 0.201 31 D C 1.638 177.955 176.300 0.028 0.000 0.986 31 D CA 1.257 55.267 54.000 0.017 0.000 0.847 31 D CB -0.088 40.715 40.800 0.006 0.000 0.942 31 D HN 0.255 nan 8.370 nan 0.000 0.467 32 M N -0.632 119.008 119.600 0.068 0.000 2.686 32 M HA 0.085 4.561 4.480 -0.006 0.000 0.246 32 M C 1.197 177.511 176.300 0.023 0.000 1.096 32 M CA 0.729 56.085 55.300 0.094 0.000 1.076 32 M CB 0.284 33.025 32.600 0.234 0.000 1.504 32 M HN 0.125 nan 8.290 nan 0.000 0.524 33 G N 0.481 109.294 108.800 0.021 0.000 2.157 33 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.248 33 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.248 33 G C -0.047 174.787 174.900 -0.111 0.000 0.979 33 G CA -0.484 44.579 45.100 -0.061 0.000 0.650 33 G HN 0.373 nan 8.290 nan 0.000 0.529 34 F N 1.149 121.040 119.950 -0.097 0.000 2.459 34 F HA 0.452 4.975 4.527 -0.006 0.000 0.346 34 F C 1.044 176.776 175.800 -0.113 0.000 1.128 34 F CA -0.108 57.816 58.000 -0.127 0.000 1.268 34 F CB 0.740 39.632 39.000 -0.180 0.000 1.161 34 F HN -0.086 nan 8.300 nan 0.000 0.583 35 E N 3.890 124.123 120.200 0.053 0.000 2.046 35 E HA 0.259 4.605 4.350 -0.006 0.000 0.279 35 E C -0.507 176.038 176.600 -0.091 0.000 0.989 35 E CA -0.260 56.129 56.400 -0.020 0.000 0.798 35 E CB 0.967 30.610 29.700 -0.096 0.000 1.086 35 E HN 0.441 nan 8.360 nan 0.000 0.399 36 I N 4.939 125.435 120.570 -0.122 0.000 2.308 36 I HA 0.140 4.306 4.170 -0.006 0.000 0.293 36 I C 0.103 176.012 176.117 -0.347 0.000 1.078 36 I CA -0.385 60.768 61.300 -0.245 0.000 1.292 36 I CB 0.409 38.229 38.000 -0.300 0.000 1.423 36 I HN 0.170 nan 8.210 nan 0.000 0.493 37 I N 6.969 127.358 120.570 -0.303 0.000 2.307 37 I HA 0.271 4.438 4.170 -0.006 0.000 0.289 37 I C 0.008 176.148 176.117 0.040 0.000 1.021 37 I CA -0.523 60.678 61.300 -0.165 0.000 1.224 37 I CB 0.180 38.042 38.000 -0.230 0.000 1.376 37 I HN 0.249 nan 8.210 nan 0.000 0.470 38 F N 5.019 125.068 119.950 0.164 0.000 2.471 38 F HA 0.230 4.753 4.527 -0.006 0.000 0.353 38 F C 1.112 177.068 175.800 0.260 0.000 1.113 38 F CA -0.083 58.014 58.000 0.161 0.000 1.262 38 F CB 0.188 39.249 39.000 0.101 0.000 1.146 38 F HN 0.430 nan 8.300 nan 0.000 0.578 39 N N 1.721 120.680 118.700 0.431 0.000 2.675 39 N HA 0.138 4.875 4.740 -0.006 0.000 0.254 39 N C -1.415 174.225 175.510 0.217 0.000 1.224 39 N CA -0.020 53.231 53.050 0.335 0.000 0.777 39 N CB 1.186 39.882 38.487 0.347 0.000 1.256 39 N HN 0.533 nan 8.380 nan 0.000 0.531 40 S N 0.463 116.279 115.700 0.194 0.000 2.634 40 S HA 0.428 4.894 4.470 -0.006 0.000 0.296 40 S C 1.216 175.880 174.600 0.106 0.000 1.104 40 S CA -0.193 58.073 58.200 0.111 0.000 0.920 40 S CB 1.034 64.268 63.200 0.057 0.000 1.111 40 S HN 0.377 nan 8.310 nan 0.000 0.493 41 S N 2.016 117.760 115.700 0.073 0.000 2.481 41 S HA 0.105 4.571 4.470 -0.006 0.000 0.231 41 S C 0.515 175.182 174.600 0.112 0.000 0.996 41 S CA 0.321 58.565 58.200 0.072 0.000 0.942 41 S CB -0.533 62.708 63.200 0.070 0.000 0.768 41 S HN 0.679 nan 8.310 nan 0.000 0.520 42 K N 2.613 123.085 120.400 0.119 0.000 2.440 42 K HA 0.127 4.443 4.320 -0.006 0.000 0.270 42 K C 0.776 177.456 176.600 0.133 0.000 0.980 42 K CA 0.476 56.842 56.287 0.132 0.000 0.953 42 K CB 0.215 32.795 32.500 0.134 0.000 0.925 42 K HN 0.511 nan 8.250 nan 0.000 0.497 43 T N -1.445 113.164 114.554 0.093 0.000 2.766 43 T HA 0.037 4.383 4.350 -0.006 0.000 0.295 43 T C 1.294 176.041 174.700 0.078 0.000 1.024 43 T CA -0.494 61.654 62.100 0.078 0.000 1.018 43 T CB 1.121 69.982 68.868 -0.011 0.000 1.002 43 T HN 0.714 nan 8.240 nan 0.000 0.532 44 R N 0.664 121.195 120.500 0.050 0.000 2.083 44 R HA -0.122 4.214 4.340 -0.006 0.000 0.237 44 R C 2.522 178.761 176.300 -0.102 0.000 1.137 44 R CA 1.639 57.689 56.100 -0.083 0.000 0.951 44 R CB -1.165 28.891 30.300 -0.407 0.000 0.851 44 R HN 0.832 nan 8.270 nan 0.000 0.434 45 A N 1.179 123.955 122.820 -0.073 0.000 1.917 45 A HA -0.223 4.093 4.320 -0.006 0.000 0.219 45 A C 1.958 179.511 177.584 -0.051 0.000 1.182 45 A CA 1.897 53.896 52.037 -0.063 0.000 0.633 45 A CB -0.512 18.453 19.000 -0.059 0.000 0.819 45 A HN 0.605 nan 8.150 nan 0.000 0.448 46 E N -0.526 119.663 120.200 -0.019 0.000 2.072 46 E HA -0.210 4.136 4.350 -0.006 0.000 0.191 46 E C 2.305 178.965 176.600 0.100 0.000 0.985 46 E CA 1.324 57.747 56.400 0.038 0.000 0.801 46 E CB -0.217 29.569 29.700 0.142 0.000 0.750 46 E HN 0.737 nan 8.360 nan 0.000 0.452 47 Q N 0.596 120.412 119.800 0.026 0.000 2.167 47 Q HA -0.159 4.178 4.340 -0.006 0.000 0.202 47 Q C 1.907 177.764 176.000 -0.239 0.000 0.970 47 Q CA 0.928 56.683 55.803 -0.080 0.000 0.855 47 Q CB -0.014 28.593 28.738 -0.220 0.000 0.911 47 Q HN 0.349 nan 8.270 nan 0.000 0.438 48 E N 0.036 120.067 120.200 -0.283 0.000 2.153 48 E HA -0.217 4.130 4.350 -0.006 0.000 0.194 48 E C 1.641 178.190 176.600 -0.084 0.000 0.988 48 E CA 1.005 57.274 56.400 -0.219 0.000 0.811 48 E CB -0.122 29.514 29.700 -0.107 0.000 0.746 48 E HN 0.374 nan 8.360 nan 0.000 0.466 49 Y N 0.145 120.320 120.300 -0.208 0.000 2.163 49 Y HA -0.285 4.262 4.550 -0.006 0.000 0.288 49 Y C 1.728 177.460 175.900 -0.280 0.000 1.136 49 Y CA 1.547 59.486 58.100 -0.268 0.000 1.147 49 Y CB -0.392 37.828 38.460 -0.399 0.000 0.987 49 Y HN 0.000 nan 8.280 nan 0.000 0.509 50 Y N 0.434 120.618 120.300 -0.194 0.000 2.224 50 Y HA -0.151 4.395 4.550 -0.006 0.000 0.289 50 Y C 2.597 178.401 175.900 -0.160 0.000 1.146 50 Y CA 1.784 59.702 58.100 -0.304 0.000 1.182 50 Y CB -0.536 37.724 38.460 -0.333 0.000 0.983 50 Y HN 0.050 nan 8.280 nan 0.000 0.524 51 R N 0.136 120.689 120.500 0.088 0.000 2.075 51 R HA -0.126 4.210 4.340 -0.006 0.000 0.232 51 R C 2.161 178.475 176.300 0.023 0.000 1.126 51 R CA 1.523 57.717 56.100 0.157 0.000 0.963 51 R CB -0.209 30.123 30.300 0.053 0.000 0.858 51 R HN 0.270 nan 8.270 nan 0.000 0.435 52 K N 0.325 120.689 120.400 -0.061 0.000 2.025 52 K HA -0.115 4.202 4.320 -0.006 0.000 0.207 52 K C 1.984 178.516 176.600 -0.114 0.000 1.049 52 K CA 1.046 57.291 56.287 -0.071 0.000 0.933 52 K CB 0.046 32.502 32.500 -0.075 0.000 0.714 52 K HN 0.104 nan 8.250 nan 0.000 0.438 53 E N 0.750 120.808 120.200 -0.237 0.000 2.153 53 E HA -0.144 4.202 4.350 -0.006 0.000 0.194 53 E C 1.716 178.260 176.600 -0.094 0.000 0.988 53 E CA 1.085 57.343 56.400 -0.237 0.000 0.811 53 E CB 0.054 29.481 29.700 -0.455 0.000 0.746 53 E HN 0.333 nan 8.360 nan 0.000 0.466 54 L N 0.266 121.473 121.223 -0.026 0.000 2.667 54 L HA 0.135 4.471 4.340 -0.006 0.000 0.232 54 L C -0.058 176.831 176.870 0.031 0.000 1.138 54 L CA -0.075 54.786 54.840 0.035 0.000 0.921 54 L CB -0.073 42.064 42.059 0.130 0.000 1.180 54 L HN -0.060 nan 8.230 nan 0.000 0.487 55 E N 0.216 120.424 120.200 0.012 0.000 2.252 55 E HA -0.177 4.169 4.350 -0.006 0.000 0.218 55 E C -0.593 176.015 176.600 0.012 0.000 1.253 55 E CA -0.027 56.379 56.400 0.010 0.000 0.705 55 E CB -1.367 28.335 29.700 0.003 0.000 1.172 55 E HN 0.148 nan 8.360 nan 0.000 0.369 56 V N 0.892 120.817 119.914 0.019 0.000 2.417 56 V HA 0.163 4.279 4.120 -0.006 0.000 0.291 56 V C 0.827 176.921 176.094 -0.000 0.000 1.024 56 V CA -0.129 62.152 62.300 -0.031 0.000 0.861 56 V CB 1.662 33.406 31.823 -0.132 0.000 0.985 56 V HN 0.268 nan 8.190 nan 0.000 0.436 57 E N 1.700 121.907 120.200 0.012 0.000 2.812 57 E HA 0.129 4.475 4.350 -0.006 0.000 0.211 57 E C 0.397 177.010 176.600 0.021 0.000 0.986 57 E CA -0.185 56.252 56.400 0.061 0.000 1.119 57 E CB 0.938 30.686 29.700 0.080 0.000 1.046 57 E HN 0.848 nan 8.360 nan 0.000 0.474 58 T N -1.083 113.434 114.554 -0.062 0.000 2.788 58 T HA 0.345 4.692 4.350 -0.006 0.000 0.280 58 T C -2.449 172.145 174.700 -0.177 0.000 0.984 58 T CA -1.908 60.040 62.100 -0.253 0.000 0.972 58 T CB 0.996 69.783 68.868 -0.136 0.000 1.039 58 T HN -0.265 nan 8.240 nan 0.000 0.530 59 P HA 0.415 nan 4.420 nan 0.000 0.272 59 P C -0.867 176.571 177.300 0.231 0.000 1.240 59 P CA -0.455 62.620 63.100 -0.041 0.000 0.791 59 P CB 0.190 31.854 31.700 -0.060 0.000 0.978 60 F N -1.292 118.743 119.950 0.141 0.000 2.662 60 F HA 0.755 5.279 4.527 -0.006 0.000 0.312 60 F C -1.427 174.561 175.800 0.312 0.000 1.113 60 F CA -1.318 56.812 58.000 0.217 0.000 0.951 60 F CB 1.093 40.223 39.000 0.217 0.000 1.344 60 F HN -0.007 nan 8.300 nan 0.000 0.462 61 I N 2.330 123.184 120.570 0.473 0.000 2.466 61 I HA 0.492 4.658 4.170 -0.006 0.000 0.289 61 I C -0.528 175.825 176.117 0.394 0.000 1.026 61 I CA -0.678 60.822 61.300 0.333 0.000 1.078 61 I CB 2.197 40.353 38.000 0.260 0.000 1.249 61 I HN 0.844 nan 8.210 nan 0.000 0.429 62 S N 3.396 119.340 115.700 0.406 0.000 2.664 62 S HA 0.484 4.950 4.470 -0.006 0.000 0.304 62 S C -0.127 174.630 174.600 0.262 0.000 1.099 62 S CA -0.551 57.880 58.200 0.384 0.000 1.003 62 S CB 1.467 64.977 63.200 0.516 0.000 1.092 62 S HN 0.723 nan 8.310 nan 0.000 0.525 63 E N 1.331 121.661 120.200 0.216 0.000 2.183 63 E HA -0.220 4.126 4.350 -0.006 0.000 0.196 63 E C -0.746 175.865 176.600 0.019 0.000 1.364 63 E CA 0.366 56.853 56.400 0.145 0.000 0.700 63 E CB -1.912 27.944 29.700 0.261 0.000 1.106 63 E HN 0.712 nan 8.360 nan 0.000 0.347 64 N N -0.855 117.825 118.700 -0.034 0.000 2.727 64 N HA -0.205 4.531 4.740 -0.006 0.000 0.251 64 N C 0.670 176.143 175.510 -0.062 0.000 1.040 64 N CA 1.981 54.947 53.050 -0.140 0.000 0.712 64 N CB -1.501 36.684 38.487 -0.503 0.000 0.912 64 N HN 0.908 nan 8.380 nan 0.000 0.545 65 G N -1.752 107.052 108.800 0.007 0.000 2.198 65 G HA2 -0.365 3.591 3.960 -0.006 0.000 0.260 65 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.260 65 G C 1.013 175.891 174.900 -0.035 0.000 1.025 65 G CA 0.702 45.804 45.100 0.004 0.000 0.769 65 G HN 0.515 nan 8.290 nan 0.000 0.507 66 S N -0.696 114.971 115.700 -0.056 0.000 2.461 66 S HA 0.524 4.990 4.470 -0.006 0.000 0.228 66 S C 1.079 175.387 174.600 -0.487 0.000 1.005 66 S CA 1.399 59.467 58.200 -0.220 0.000 0.942 66 S CB 0.187 63.291 63.200 -0.161 0.000 0.776 66 S HN 1.903 nan 8.310 nan 0.000 0.514 67 A N 0.575 123.205 122.820 -0.316 0.000 2.577 67 A HA 0.670 4.987 4.320 -0.006 0.000 0.297 67 A C -1.441 175.932 177.584 -0.350 0.000 1.060 67 A CA -0.710 51.056 52.037 -0.453 0.000 0.697 67 A CB 0.847 19.457 19.000 -0.649 0.000 1.281 67 A HN 0.213 nan 8.150 nan 0.000 0.402 68 I N 1.504 121.823 120.570 -0.419 0.000 2.354 68 I HA 0.456 4.622 4.170 -0.006 0.000 0.292 68 I C -1.248 174.541 176.117 -0.545 0.000 0.989 68 I CA -0.289 60.850 61.300 -0.268 0.000 1.188 68 I CB 1.318 39.298 38.000 -0.033 0.000 1.342 68 I HN 0.533 nan 8.210 nan 0.000 0.457 69 F N 6.835 126.518 119.950 -0.445 0.000 2.388 69 F HA 0.527 5.051 4.527 -0.005 0.000 0.358 69 F C 0.084 175.682 175.800 -0.337 0.000 1.122 69 F CA -0.454 57.189 58.000 -0.595 0.000 1.056 69 F CB 1.068 39.162 39.000 -1.510 0.000 1.155 69 F HN 0.191 nan 8.300 nan 0.000 0.461 70 I N 5.541 126.153 120.570 0.070 0.000 2.362 70 I HA 0.336 4.503 4.170 -0.006 0.000 0.289 70 I C -2.417 173.828 176.117 0.212 0.000 0.994 70 I CA -2.406 58.938 61.300 0.074 0.000 1.158 70 I CB 1.847 39.881 38.000 0.055 0.000 1.315 70 I HN 0.282 nan 8.210 nan 0.000 0.451 71 P HA 0.012 nan 4.420 nan 0.000 0.264 71 P C -0.806 176.498 177.300 0.005 0.000 1.193 71 P CA -0.169 62.965 63.100 0.056 0.000 0.763 71 P CB 0.324 32.056 31.700 0.052 0.000 0.810 72 K N 2.675 123.034 120.400 -0.068 0.000 2.511 72 K HA 0.153 4.469 4.320 -0.006 0.000 0.280 72 K C 1.346 177.922 176.600 -0.040 0.000 1.008 72 K CA 1.196 57.458 56.287 -0.042 0.000 1.050 72 K CB -0.481 31.983 32.500 -0.060 0.000 0.889 72 K HN 0.838 nan 8.250 nan 0.000 0.484 73 G N 2.469 111.242 108.800 -0.044 0.000 2.153 73 G HA2 -0.330 3.627 3.960 -0.006 0.000 0.252 73 G HA3 -0.330 3.627 3.960 -0.006 0.000 0.252 73 G C 0.367 175.199 174.900 -0.112 0.000 0.994 73 G CA 0.532 45.589 45.100 -0.072 0.000 0.698 73 G HN 0.783 nan 8.290 nan 0.000 0.521 74 Y N -0.112 120.040 120.300 -0.247 0.000 2.220 74 Y HA 0.467 5.013 4.550 -0.006 0.000 0.291 74 Y C 1.310 176.909 175.900 -0.502 0.000 1.129 74 Y CA 0.983 58.851 58.100 -0.387 0.000 1.161 74 Y CB 0.036 38.177 38.460 -0.532 0.000 0.997 74 Y HN 0.264 nan 8.280 nan 0.000 0.522 75 F N 0.027 119.742 119.950 -0.392 0.000 2.440 75 F HA 0.321 4.845 4.527 -0.006 0.000 0.328 75 F C -1.273 174.147 175.800 -0.632 0.000 1.070 75 F CA -2.461 55.106 58.000 -0.721 0.000 1.011 75 F CB 0.815 39.029 39.000 -1.311 0.000 1.226 75 F HN -0.222 nan 8.300 nan 0.000 0.491 76 P HA 0.005 nan 4.420 nan 0.000 0.245 76 P C -1.197 176.098 177.300 -0.009 0.000 1.212 76 P CA 0.729 63.765 63.100 -0.106 0.000 0.774 76 P CB -0.156 31.570 31.700 0.044 0.000 0.999 77 F N -3.028 116.930 119.950 0.014 0.000 2.599 77 F HA 0.511 5.035 4.527 -0.006 0.000 0.311 77 F C -0.510 175.258 175.800 -0.054 0.000 1.076 77 F CA -2.206 55.773 58.000 -0.034 0.000 0.937 77 F CB 0.670 39.626 39.000 -0.074 0.000 1.282 77 F HN -0.360 nan 8.300 nan 0.000 0.460 78 D N 1.573 122.076 120.400 0.172 0.000 2.424 78 D HA 0.289 4.925 4.640 -0.006 0.000 0.244 78 D C -1.051 175.295 176.300 0.076 0.000 1.134 78 D CA 0.301 54.347 54.000 0.077 0.000 0.881 78 D CB 1.650 42.486 40.800 0.060 0.000 1.191 78 D HN 0.440 nan 8.370 nan 0.000 0.445 79 V N 4.643 124.542 119.914 -0.024 0.000 2.487 79 V HA 0.185 4.301 4.120 -0.006 0.000 0.298 79 V C 0.083 176.165 176.094 -0.019 0.000 1.028 79 V CA -0.934 61.297 62.300 -0.115 0.000 0.860 79 V CB 1.890 33.536 31.823 -0.294 0.000 0.991 79 V HN 0.528 nan 8.190 nan 0.000 0.427 80 K N 3.542 123.963 120.400 0.034 0.000 2.276 80 K HA 0.784 5.100 4.320 -0.006 0.000 0.283 80 K C 0.066 176.695 176.600 0.048 0.000 1.044 80 K CA -0.146 56.170 56.287 0.048 0.000 0.944 80 K CB 1.422 33.961 32.500 0.064 0.000 1.012 80 K HN 0.917 nan 8.250 nan 0.000 0.472 81 G N 1.338 110.156 108.800 0.031 0.000 2.328 81 G HA2 0.088 4.045 3.960 -0.006 0.000 0.295 81 G HA3 0.088 4.045 3.960 -0.006 0.000 0.295 81 G C -1.793 173.120 174.900 0.022 0.000 1.413 81 G CA -1.103 44.008 45.100 0.020 0.000 0.817 81 G HN 0.568 nan 8.290 nan 0.000 0.546 82 K N 0.415 120.825 120.400 0.018 0.000 2.368 82 K HA 0.341 4.657 4.320 -0.006 0.000 0.282 82 K C 0.158 176.794 176.600 0.059 0.000 1.035 82 K CA -0.130 56.180 56.287 0.039 0.000 0.973 82 K CB 0.655 33.183 32.500 0.046 0.000 0.957 82 K HN 0.611 nan 8.250 nan 0.000 0.474 83 E N 2.813 123.053 120.200 0.066 0.000 2.194 83 E HA 0.228 4.575 4.350 -0.006 0.000 0.284 83 E C -1.409 175.258 176.600 0.112 0.000 1.035 83 E CA -0.662 55.787 56.400 0.083 0.000 0.836 83 E CB 1.354 31.090 29.700 0.059 0.000 1.070 83 E HN 0.164 nan 8.360 nan 0.000 0.401 84 V N 5.132 125.146 119.914 0.167 0.000 2.488 84 V HA 0.624 4.741 4.120 -0.006 0.000 0.293 84 V C 0.971 177.206 176.094 0.236 0.000 1.027 84 V CA -0.035 62.386 62.300 0.201 0.000 0.862 84 V CB 0.573 32.555 31.823 0.265 0.000 1.008 84 V HN 1.060 nan 8.190 nan 0.000 0.428 85 G N 5.339 114.233 108.800 0.157 0.000 2.591 85 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.298 85 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.298 85 G C 0.474 175.408 174.900 0.058 0.000 1.195 85 G CA 0.686 45.862 45.100 0.127 0.000 0.989 85 G HN 0.673 nan 8.290 nan 0.000 0.551 86 N N 1.084 119.759 118.700 -0.042 0.000 2.295 86 N HA 0.315 5.051 4.740 -0.006 0.000 0.221 86 N C -0.589 174.645 175.510 -0.460 0.000 1.129 86 N CA 0.475 53.372 53.050 -0.255 0.000 0.836 86 N CB 0.109 38.400 38.487 -0.327 0.000 1.040 86 N HN 0.482 nan 8.380 nan 0.000 0.494 87 Y N -0.465 119.900 120.300 0.109 0.000 2.576 87 Y HA 0.524 5.071 4.550 -0.006 0.000 0.346 87 Y C 0.136 176.087 175.900 0.086 0.000 1.018 87 Y CA -0.953 57.219 58.100 0.120 0.000 1.050 87 Y CB 1.830 40.427 38.460 0.229 0.000 1.280 87 Y HN -0.211 nan 8.280 nan 0.000 0.474 88 I N 2.747 123.451 120.570 0.222 0.000 2.336 88 I HA 0.425 4.591 4.170 -0.006 0.000 0.292 88 I C -1.053 175.100 176.117 0.060 0.000 0.991 88 I CA -0.820 60.543 61.300 0.106 0.000 1.227 88 I CB 1.154 39.187 38.000 0.054 0.000 1.366 88 I HN 0.209 nan 8.210 nan 0.000 0.466 89 V N 7.600 127.509 119.914 -0.008 0.000 2.448 89 V HA 0.427 4.543 4.120 -0.006 0.000 0.295 89 V C 0.002 175.991 176.094 -0.175 0.000 1.025 89 V CA -0.511 61.662 62.300 -0.210 0.000 0.859 89 V CB 1.856 33.558 31.823 -0.201 0.000 0.988 89 V HN 0.476 nan 8.190 nan 0.000 0.431 90 I N 4.296 124.727 120.570 -0.232 0.000 2.330 90 I HA 0.349 4.515 4.170 -0.006 0.000 0.286 90 I C 0.308 176.293 176.117 -0.221 0.000 1.025 90 I CA -0.236 60.985 61.300 -0.131 0.000 1.197 90 I CB 0.925 38.907 38.000 -0.029 0.000 1.358 90 I HN 0.646 nan 8.210 nan 0.000 0.467 91 E N 6.561 126.650 120.200 -0.184 0.000 2.259 91 E HA 0.287 4.633 4.350 -0.006 0.000 0.281 91 E C 0.231 176.718 176.600 -0.188 0.000 1.027 91 E CA -0.198 56.052 56.400 -0.250 0.000 0.838 91 E CB 1.802 31.418 29.700 -0.139 0.000 1.066 91 E HN 0.614 nan 8.360 nan 0.000 0.401 92 L N 1.523 122.602 121.223 -0.240 0.000 2.840 92 L HA 0.260 4.596 4.340 -0.006 0.000 0.249 92 L C 1.120 177.921 176.870 -0.115 0.000 1.119 92 L CA -0.144 54.611 54.840 -0.142 0.000 0.930 92 L CB 0.538 42.528 42.059 -0.114 0.000 1.295 92 L HN 0.540 nan 8.230 nan 0.000 0.534 93 G N 0.064 108.761 108.800 -0.171 0.000 2.945 93 G HA2 0.527 4.483 3.960 -0.006 0.000 0.156 93 G HA3 0.527 4.483 3.960 -0.006 0.000 0.156 93 G C -0.854 174.059 174.900 0.022 0.000 1.375 93 G CA -0.341 44.728 45.100 -0.052 0.000 1.039 93 G HN -0.066 nan 8.290 nan 0.000 0.586 94 I N -0.519 120.132 120.570 0.136 0.000 2.785 94 I HA 0.503 4.669 4.170 -0.006 0.000 0.302 94 I C -0.373 175.926 176.117 0.303 0.000 1.069 94 I CA -1.173 60.234 61.300 0.178 0.000 1.045 94 I CB 1.927 40.020 38.000 0.155 0.000 1.236 94 I HN 0.182 nan 8.210 nan 0.000 0.429 95 R N 3.844 124.492 120.500 0.246 0.000 2.590 95 R HA 0.050 4.386 4.340 -0.006 0.000 0.274 95 R C 0.824 177.211 176.300 0.145 0.000 1.061 95 R CA 0.061 56.280 56.100 0.199 0.000 1.081 95 R CB 0.920 31.293 30.300 0.122 0.000 0.984 95 R HN 0.663 nan 8.270 nan 0.000 0.448 96 V N 3.539 123.496 119.914 0.071 0.000 2.594 96 V HA -0.221 3.895 4.120 -0.006 0.000 0.253 96 V C 1.818 177.930 176.094 0.030 0.000 1.069 96 V CA 2.054 64.379 62.300 0.042 0.000 1.082 96 V CB -0.214 31.602 31.823 -0.011 0.000 0.680 96 V HN 0.714 nan 8.190 nan 0.000 0.469 97 E N -0.001 120.220 120.200 0.034 0.000 2.153 97 E HA -0.293 4.053 4.350 -0.006 0.000 0.194 97 E C 2.033 178.662 176.600 0.049 0.000 0.988 97 E CA 1.336 57.756 56.400 0.034 0.000 0.811 97 E CB -0.407 29.313 29.700 0.034 0.000 0.746 97 E HN 0.468 nan 8.360 nan 0.000 0.466 98 K N 1.135 121.590 120.400 0.091 0.000 2.057 98 K HA 0.049 4.365 4.320 -0.006 0.000 0.206 98 K C 2.172 178.858 176.600 0.143 0.000 1.050 98 K CA 0.732 57.108 56.287 0.149 0.000 0.935 98 K CB -0.317 32.309 32.500 0.210 0.000 0.715 98 K HN 0.140 nan 8.250 nan 0.000 0.439 99 I N 0.012 120.618 120.570 0.059 0.000 2.226 99 I HA -0.282 3.884 4.170 -0.006 0.000 0.245 99 I C 2.166 178.095 176.117 -0.314 0.000 1.100 99 I CA 1.215 62.351 61.300 -0.273 0.000 1.374 99 I CB -0.158 37.716 38.000 -0.210 0.000 1.057 99 I HN 0.122 nan 8.210 nan 0.000 0.413 100 R N 0.489 120.891 120.500 -0.163 0.000 2.120 100 R HA -0.160 4.176 4.340 -0.006 0.000 0.234 100 R C 2.140 178.387 176.300 -0.089 0.000 1.123 100 R CA 1.166 57.182 56.100 -0.140 0.000 0.975 100 R CB -0.169 30.124 30.300 -0.012 0.000 0.866 100 R HN 0.430 nan 8.270 nan 0.000 0.446 101 E N 0.087 120.262 120.200 -0.041 0.000 2.051 101 E HA -0.236 4.110 4.350 -0.006 0.000 0.192 101 E C 1.831 178.414 176.600 -0.027 0.000 0.991 101 E CA 1.283 57.682 56.400 -0.002 0.000 0.799 101 E CB 0.086 29.810 29.700 0.040 0.000 0.748 101 E HN 0.176 nan 8.360 nan 0.000 0.449 102 E N 0.898 121.052 120.200 -0.077 0.000 2.072 102 E HA -0.112 4.235 4.350 -0.006 0.000 0.190 102 E C 1.949 178.448 176.600 -0.169 0.000 0.982 102 E CA 0.800 57.140 56.400 -0.099 0.000 0.803 102 E CB -0.175 29.423 29.700 -0.170 0.000 0.755 102 E HN 0.182 nan 8.360 nan 0.000 0.453 103 L N 0.440 121.478 121.223 -0.309 0.000 2.083 103 L HA -0.155 4.181 4.340 -0.006 0.000 0.209 103 L C 2.657 179.447 176.870 -0.133 0.000 1.083 103 L CA 1.538 56.145 54.840 -0.387 0.000 0.752 103 L CB -0.450 41.072 42.059 -0.895 0.000 0.899 103 L HN 0.165 nan 8.230 nan 0.000 0.433 104 K N 0.694 121.069 120.400 -0.041 0.000 2.103 104 K HA -0.211 4.105 4.320 -0.006 0.000 0.207 104 K C 2.068 178.700 176.600 0.053 0.000 1.048 104 K CA 1.434 57.764 56.287 0.071 0.000 0.930 104 K CB 0.099 32.637 32.500 0.064 0.000 0.716 104 K HN 0.218 nan 8.250 nan 0.000 0.444 105 K N 0.200 120.616 120.400 0.028 0.000 2.148 105 K HA -0.049 4.267 4.320 -0.006 0.000 0.204 105 K C 1.851 178.492 176.600 0.068 0.000 1.050 105 K CA 1.023 57.336 56.287 0.044 0.000 0.942 105 K CB 0.082 32.606 32.500 0.041 0.000 0.724 105 K HN 0.185 nan 8.250 nan 0.000 0.446 106 L N 0.316 121.584 121.223 0.075 0.000 2.529 106 L HA 0.030 4.366 4.340 -0.006 0.000 0.223 106 L C 2.260 179.239 176.870 0.182 0.000 1.113 106 L CA 0.190 55.131 54.840 0.168 0.000 0.861 106 L CB -0.200 41.958 42.059 0.165 0.000 1.012 106 L HN 0.238 nan 8.230 nan 0.000 0.461 107 E N 1.419 121.695 120.200 0.128 0.000 2.068 107 E HA -0.277 4.069 4.350 -0.006 0.000 0.207 107 E C 1.209 177.876 176.600 0.111 0.000 1.032 107 E CA 1.871 58.362 56.400 0.151 0.000 0.839 107 E CB 0.120 29.918 29.700 0.163 0.000 0.758 107 E HN 0.457 nan 8.360 nan 0.000 0.457 108 N N -0.198 118.545 118.700 0.072 0.000 2.383 108 N HA 0.063 4.799 4.740 -0.006 0.000 0.192 108 N C 1.350 176.855 175.510 -0.009 0.000 1.141 108 N CA 0.331 53.402 53.050 0.035 0.000 0.851 108 N CB 0.317 38.817 38.487 0.022 0.000 0.976 108 N HN 0.343 nan 8.380 nan 0.000 0.465 109 I N -1.005 119.549 120.570 -0.027 0.000 2.731 109 I HA -0.072 4.094 4.170 -0.006 0.000 0.260 109 I C 0.543 176.410 176.117 -0.415 0.000 1.138 109 I CA 0.790 61.947 61.300 -0.237 0.000 1.461 109 I CB 0.143 37.967 38.000 -0.294 0.000 1.128 109 I HN -0.021 nan 8.210 nan 0.000 0.438 110 Y N 0.558 120.914 120.300 0.095 0.000 2.531 110 Y HA 0.396 4.942 4.550 -0.006 0.000 0.249 110 Y C 1.429 177.417 175.900 0.147 0.000 1.168 110 Y CA -0.143 58.046 58.100 0.150 0.000 1.226 110 Y CB 0.504 39.082 38.460 0.197 0.000 1.177 110 Y HN 0.162 nan 8.280 nan 0.000 0.527 111 G N 1.633 110.538 108.800 0.176 0.000 2.295 111 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.287 111 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.287 111 G C -0.195 174.787 174.900 0.136 0.000 1.055 111 G CA -0.072 45.110 45.100 0.138 0.000 0.922 111 G HN 0.316 nan 8.290 nan 0.000 0.503 112 L N -0.237 121.053 121.223 0.112 0.000 2.349 112 L HA 0.455 4.792 4.340 -0.006 0.000 0.275 112 L C 0.713 177.610 176.870 0.046 0.000 1.115 112 L CA -0.122 54.750 54.840 0.052 0.000 0.820 112 L CB 0.897 42.961 42.059 0.007 0.000 1.135 112 L HN 0.025 nan 8.230 nan 0.000 0.445 113 K N 4.244 124.626 120.400 -0.030 0.000 2.376 113 K HA 0.516 4.832 4.320 -0.006 0.000 0.257 113 K C -1.267 175.200 176.600 -0.221 0.000 0.939 113 K CA -0.570 55.631 56.287 -0.144 0.000 0.809 113 K CB 2.328 34.783 32.500 -0.075 0.000 1.121 113 K HN 0.460 nan 8.250 nan 0.000 0.425 114 Y N -1.636 118.504 120.300 -0.267 0.000 2.889 114 Y HA 0.286 4.833 4.550 -0.005 0.000 0.317 114 Y C 1.055 176.819 175.900 -0.227 0.000 1.414 114 Y CA -1.180 56.568 58.100 -0.588 0.000 1.091 114 Y CB 0.050 38.251 38.460 -0.432 0.000 1.358 114 Y HN 0.345 nan 8.280 nan 0.000 0.487 115 Y N 0.782 121.072 120.300 -0.016 0.000 2.128 115 Y HA -0.061 4.485 4.550 -0.006 0.000 0.284 115 Y C 2.564 178.505 175.900 0.069 0.000 1.154 115 Y CA 2.241 60.434 58.100 0.155 0.000 1.149 115 Y CB -0.684 37.847 38.460 0.118 0.000 0.976 115 Y HN 0.951 nan 8.280 nan 0.000 0.505 116 G N 0.000 108.968 108.800 0.280 0.000 2.498 116 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.219 116 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.219 116 G C 1.014 175.867 174.900 -0.079 0.000 1.119 116 G CA 1.212 46.405 45.100 0.155 0.000 0.766 116 G HN 0.506 nan 8.290 nan 0.000 0.552 117 N N -0.827 117.620 118.700 -0.421 0.000 2.291 117 N HA 0.164 4.901 4.740 -0.006 0.000 0.244 117 N C -0.422 174.954 175.510 -0.223 0.000 1.216 117 N CA -0.328 52.495 53.050 -0.379 0.000 0.879 117 N CB 0.532 38.648 38.487 -0.620 0.000 1.167 117 N HN -0.033 nan 8.380 nan 0.000 0.515 118 S N -0.239 115.402 115.700 -0.100 0.000 2.568 118 S HA 0.604 5.070 4.470 -0.006 0.000 0.293 118 S C -0.109 174.495 174.600 0.007 0.000 1.089 118 S CA -0.665 57.536 58.200 0.002 0.000 0.945 118 S CB 1.878 65.156 63.200 0.129 0.000 1.077 118 S HN 0.420 nan 8.310 nan 0.000 0.485 119 T N -0.905 113.638 114.554 -0.019 0.000 2.874 119 T HA 0.375 4.722 4.350 -0.006 0.000 0.281 119 T C 1.119 175.795 174.700 -0.040 0.000 0.994 119 T CA -0.665 61.417 62.100 -0.031 0.000 1.015 119 T CB 0.689 69.524 68.868 -0.054 0.000 1.028 119 T HN 0.613 nan 8.240 nan 0.000 0.523 120 K N 0.451 120.831 120.400 -0.033 0.000 2.074 120 K HA -0.187 4.129 4.320 -0.006 0.000 0.209 120 K C 2.033 178.579 176.600 -0.090 0.000 1.048 120 K CA 1.794 58.056 56.287 -0.041 0.000 0.926 120 K CB -0.122 32.356 32.500 -0.037 0.000 0.713 120 K HN 0.736 nan 8.250 nan 0.000 0.444 121 E N 0.945 121.082 120.200 -0.105 0.000 2.077 121 E HA -0.218 4.128 4.350 -0.006 0.000 0.193 121 E C 1.841 178.307 176.600 -0.224 0.000 0.989 121 E CA 1.426 57.740 56.400 -0.143 0.000 0.800 121 E CB -0.396 29.228 29.700 -0.127 0.000 0.746 121 E HN 0.533 nan 8.360 nan 0.000 0.452 122 E N 0.855 120.908 120.200 -0.245 0.000 2.077 122 E HA -0.102 4.244 4.350 -0.006 0.000 0.193 122 E C 2.375 178.675 176.600 -0.500 0.000 0.989 122 E CA 0.863 56.998 56.400 -0.441 0.000 0.800 122 E CB -0.242 29.294 29.700 -0.274 0.000 0.746 122 E HN 0.241 nan 8.360 nan 0.000 0.452 123 I N 1.387 121.792 120.570 -0.275 0.000 2.208 123 I HA -0.285 3.882 4.170 -0.006 0.000 0.245 123 I C 2.230 178.174 176.117 -0.289 0.000 1.097 123 I CA 1.327 62.422 61.300 -0.341 0.000 1.363 123 I CB -0.292 37.613 38.000 -0.158 0.000 1.051 123 I HN 0.105 nan 8.210 nan 0.000 0.413 124 E N 0.990 121.061 120.200 -0.215 0.000 2.077 124 E HA -0.239 4.107 4.350 -0.006 0.000 0.193 124 E C 2.161 178.655 176.600 -0.176 0.000 0.989 124 E CA 1.236 57.532 56.400 -0.174 0.000 0.800 124 E CB -0.055 29.558 29.700 -0.145 0.000 0.746 124 E HN 0.493 nan 8.360 nan 0.000 0.452 125 K N 0.327 120.567 120.400 -0.267 0.000 2.026 125 K HA -0.119 4.197 4.320 -0.006 0.000 0.208 125 K C 2.005 178.479 176.600 -0.210 0.000 1.048 125 K CA 1.353 57.473 56.287 -0.279 0.000 0.929 125 K CB -0.290 31.948 32.500 -0.436 0.000 0.713 125 K HN 0.082 nan 8.250 nan 0.000 0.439 126 F N 1.344 121.139 119.950 -0.258 0.000 2.075 126 F HA -0.238 4.286 4.527 -0.006 0.000 0.297 126 F C 2.943 178.763 175.800 0.033 0.000 1.113 126 F CA 1.483 59.331 58.000 -0.254 0.000 1.218 126 F CB -0.526 37.918 39.000 -0.926 0.000 0.984 126 F HN 0.195 nan 8.300 nan 0.000 0.472 127 T N -3.152 111.476 114.554 0.123 0.000 3.014 127 T HA 0.236 4.582 4.350 -0.006 0.000 0.263 127 T C 1.717 176.582 174.700 0.275 0.000 1.078 127 T CA 0.651 62.932 62.100 0.301 0.000 1.135 127 T CB -0.081 68.889 68.868 0.170 0.000 0.895 127 T HN 0.496 nan 8.240 nan 0.000 0.480 128 G N 1.542 110.411 108.800 0.115 0.000 2.160 128 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.251 128 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.251 128 G C -0.091 174.850 174.900 0.069 0.000 1.008 128 G CA 0.344 45.519 45.100 0.125 0.000 0.724 128 G HN 0.751 nan 8.290 nan 0.000 0.514 129 M N 0.884 120.356 119.600 -0.214 0.000 2.211 129 M HA 0.470 4.946 4.480 -0.006 0.000 0.356 129 M C -1.933 174.185 176.300 -0.302 0.000 1.216 129 M CA -1.805 53.114 55.300 -0.636 0.000 1.134 129 M CB 0.836 33.026 32.600 -0.683 0.000 1.564 129 M HN -0.060 nan 8.290 nan 0.000 0.463 130 P HA 0.079 nan 4.420 nan 0.000 0.266 130 P C -2.334 174.879 177.300 -0.145 0.000 1.195 130 P CA -0.764 62.266 63.100 -0.117 0.000 0.768 130 P CB 0.147 31.809 31.700 -0.062 0.000 0.838 131 P HA -0.229 nan 4.420 nan 0.000 0.216 131 P C 1.353 178.589 177.300 -0.107 0.000 1.153 131 P CA 1.497 64.537 63.100 -0.100 0.000 0.858 131 P CB -0.186 31.468 31.700 -0.075 0.000 0.789 132 E N -0.086 120.048 120.200 -0.111 0.000 2.274 132 E HA -0.112 4.234 4.350 -0.006 0.000 0.194 132 E C 1.814 178.303 176.600 -0.185 0.000 0.996 132 E CA 1.013 57.338 56.400 -0.125 0.000 0.840 132 E CB -1.106 28.528 29.700 -0.109 0.000 0.772 132 E HN 0.310 nan 8.360 nan 0.000 0.491 133 L N 0.729 121.819 121.223 -0.222 0.000 2.375 133 L HA -0.005 4.332 4.340 -0.006 0.000 0.215 133 L C 2.515 179.263 176.870 -0.203 0.000 1.108 133 L CA 0.076 54.741 54.840 -0.293 0.000 0.830 133 L CB -0.105 41.761 42.059 -0.322 0.000 0.959 133 L HN -0.059 nan 8.230 nan 0.000 0.457 134 V N 1.124 120.946 119.914 -0.154 0.000 2.277 134 V HA -0.244 3.872 4.120 -0.006 0.000 0.253 134 V C -0.210 175.851 176.094 -0.054 0.000 1.067 134 V CA 2.304 64.553 62.300 -0.084 0.000 1.047 134 V CB -1.549 30.235 31.823 -0.066 0.000 0.649 134 V HN 0.357 nan 8.190 nan 0.000 0.447 135 P HA -0.127 nan 4.420 nan 0.000 0.219 135 P C 1.764 179.016 177.300 -0.081 0.000 1.146 135 P CA 1.311 64.372 63.100 -0.065 0.000 0.808 135 P CB -0.061 31.596 31.700 -0.071 0.000 0.779 136 L N -1.445 119.711 121.223 -0.111 0.000 2.109 136 L HA -0.044 4.292 4.340 -0.006 0.000 0.207 136 L C 2.380 179.192 176.870 -0.097 0.000 1.086 136 L CA 1.287 56.061 54.840 -0.110 0.000 0.760 136 L CB -1.076 40.889 42.059 -0.156 0.000 0.910 136 L HN -0.055 nan 8.230 nan 0.000 0.437 137 A N -0.380 122.389 122.820 -0.084 0.000 2.066 137 A HA -0.097 4.219 4.320 -0.006 0.000 0.218 137 A C 2.199 179.580 177.584 -0.338 0.000 1.157 137 A CA 1.093 53.057 52.037 -0.122 0.000 0.670 137 A CB -0.363 18.673 19.000 0.059 0.000 0.804 137 A HN 0.354 nan 8.150 nan 0.000 0.453 138 M N -0.821 118.675 119.600 -0.174 0.000 2.558 138 M HA 0.029 4.505 4.480 -0.006 0.000 0.255 138 M C 0.788 176.996 176.300 -0.153 0.000 1.113 138 M CA 0.537 55.743 55.300 -0.156 0.000 1.097 138 M CB 0.155 32.759 32.600 0.007 0.000 1.426 138 M HN 0.363 nan 8.290 nan 0.000 0.488 139 E N 2.088 122.204 120.200 -0.140 0.000 1.979 139 E HA 0.083 4.429 4.350 -0.006 0.000 0.285 139 E C -0.550 175.971 176.600 -0.133 0.000 1.188 139 E CA -0.205 56.130 56.400 -0.108 0.000 1.214 139 E CB 0.279 29.931 29.700 -0.079 0.000 1.210 139 E HN 0.259 nan 8.360 nan 0.000 0.477 140 R N 1.646 122.051 120.500 -0.158 0.000 2.410 140 R HA 0.182 4.519 4.340 -0.006 0.000 0.288 140 R C 0.421 176.622 176.300 -0.166 0.000 1.051 140 R CA -0.121 55.885 56.100 -0.156 0.000 1.021 140 R CB 1.070 31.270 30.300 -0.167 0.000 1.032 140 R HN 0.462 nan 8.270 nan 0.000 0.481 141 E N 0.883 120.935 120.200 -0.247 0.000 2.391 141 E HA 0.044 4.390 4.350 -0.006 0.000 0.206 141 E C 0.164 176.376 176.600 -0.647 0.000 0.851 141 E CA 0.451 56.523 56.400 -0.547 0.000 1.059 141 E CB 0.579 29.732 29.700 -0.911 0.000 1.065 141 E HN 0.601 nan 8.360 nan 0.000 0.512 142 Y N 0.163 120.509 120.300 0.077 0.000 2.728 142 Y HA 0.258 4.804 4.550 -0.006 0.000 0.256 142 Y C 0.213 176.173 175.900 0.100 0.000 1.112 142 Y CA -0.495 57.660 58.100 0.092 0.000 1.240 142 Y CB 1.303 39.827 38.460 0.107 0.000 1.337 142 Y HN -0.068 nan 8.280 nan 0.000 0.559 143 S N -1.346 114.456 115.700 0.169 0.000 2.587 143 S HA 0.582 5.048 4.470 -0.006 0.000 0.269 143 S C -1.457 173.178 174.600 0.058 0.000 1.154 143 S CA -0.969 57.314 58.200 0.139 0.000 0.824 143 S CB 3.074 66.370 63.200 0.160 0.000 1.118 143 S HN -0.024 nan 8.310 nan 0.000 0.462 144 E N 0.161 120.380 120.200 0.031 0.000 2.339 144 E HA 0.726 5.072 4.350 -0.006 0.000 0.262 144 E C -1.126 175.478 176.600 0.006 0.000 0.934 144 E CA -0.626 55.780 56.400 0.010 0.000 0.802 144 E CB 2.328 31.942 29.700 -0.143 0.000 1.275 144 E HN 0.764 nan 8.360 nan 0.000 0.427 145 T N 1.438 115.951 114.554 -0.069 0.000 2.848 145 T HA 0.428 4.774 4.350 -0.006 0.000 0.285 145 T C -0.153 174.144 174.700 -0.672 0.000 0.995 145 T CA -0.591 61.357 62.100 -0.252 0.000 0.970 145 T CB 0.627 69.376 68.868 -0.199 0.000 0.976 145 T HN 0.177 nan 8.240 nan 0.000 0.441 146 I N 4.417 124.739 120.570 -0.414 0.000 2.291 146 I HA 0.246 4.412 4.170 -0.006 0.000 0.292 146 I C 0.649 176.549 176.117 -0.362 0.000 1.064 146 I CA -0.454 60.581 61.300 -0.441 0.000 1.269 146 I CB -0.166 37.562 38.000 -0.455 0.000 1.418 146 I HN 0.765 nan 8.210 nan 0.000 0.485 147 F N 4.144 123.759 119.950 -0.558 0.000 2.234 147 F HA -0.050 4.474 4.527 -0.006 0.000 0.296 147 F C 1.231 176.750 175.800 -0.468 0.000 1.089 147 F CA 0.299 57.691 58.000 -1.014 0.000 1.343 147 F CB 0.376 38.241 39.000 -1.893 0.000 1.040 147 F HN 0.527 nan 8.300 nan 0.000 0.498 148 E N -1.196 118.934 120.200 -0.118 0.000 2.416 148 E HA 0.380 4.726 4.350 -0.006 0.000 0.280 148 E C -1.785 174.921 176.600 0.178 0.000 1.055 148 E CA -1.137 55.254 56.400 -0.016 0.000 0.825 148 E CB 1.370 31.026 29.700 -0.073 0.000 1.312 148 E HN 0.125 nan 8.360 nan 0.000 0.452 149 W N 0.373 121.693 121.300 0.034 0.000 3.213 149 W HA 0.566 5.223 4.660 -0.005 0.000 0.318 149 W C -0.138 176.463 176.519 0.136 0.000 1.248 149 W CA -0.310 57.064 57.345 0.048 0.000 1.187 149 W CB 1.137 30.632 29.460 0.059 0.000 1.403 149 W HN 0.540 nan 8.180 nan 0.000 0.556 150 S N 0.261 116.147 115.700 0.309 0.000 2.511 150 S HA 0.296 4.763 4.470 -0.006 0.000 0.214 150 S C 0.344 175.120 174.600 0.294 0.000 0.997 150 S CA -0.140 58.177 58.200 0.195 0.000 0.908 150 S CB 0.152 63.429 63.200 0.128 0.000 0.803 150 S HN 0.561 nan 8.310 nan 0.000 0.504 151 R N 0.773 121.582 120.500 0.515 0.000 2.651 151 R HA 0.346 4.683 4.340 -0.006 0.000 0.278 151 R C -1.899 174.843 176.300 0.735 0.000 1.010 151 R CA -0.504 55.897 56.100 0.501 0.000 0.896 151 R CB 1.217 31.701 30.300 0.307 0.000 1.211 151 R HN 0.075 nan 8.270 nan 0.000 0.456 152 D N 0.992 121.695 120.400 0.505 0.000 2.358 152 D HA 0.303 4.940 4.640 -0.006 0.000 0.244 152 D C 0.949 177.336 176.300 0.146 0.000 1.163 152 D CA 1.372 55.522 54.000 0.250 0.000 0.945 152 D CB 1.537 42.427 40.800 0.150 0.000 1.152 152 D HN 0.828 nan 8.370 nan 0.000 0.451 153 G N 0.426 109.040 108.800 -0.310 0.000 2.253 153 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.209 153 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.209 153 G C 1.087 175.532 174.900 -0.757 0.000 0.997 153 G CA 0.270 45.167 45.100 -0.338 0.000 0.640 153 G HN 0.604 nan 8.290 nan 0.000 0.496 154 W N 1.222 121.839 121.300 -1.137 0.000 2.374 154 W HA 0.067 4.724 4.660 -0.006 0.000 0.288 154 W C 1.500 177.626 176.519 -0.655 0.000 1.218 154 W CA 1.342 57.982 57.345 -1.175 0.000 1.245 154 W CB -0.808 28.035 29.460 -1.028 0.000 1.126 154 W HN 0.506 nan 8.180 nan 0.000 0.545 155 E N 1.401 120.817 120.200 -1.305 0.000 2.058 155 E HA -0.259 4.087 4.350 -0.006 0.000 0.194 155 E C 1.875 178.166 176.600 -0.515 0.000 0.997 155 E CA 2.246 58.030 56.400 -1.026 0.000 0.801 155 E CB -0.037 28.822 29.700 -1.401 0.000 0.746 155 E HN 0.087 nan 8.360 nan 0.000 0.450 156 E N 0.079 119.993 120.200 -0.477 0.000 2.118 156 E HA -0.157 4.189 4.350 -0.006 0.000 0.195 156 E C 2.072 178.562 176.600 -0.183 0.000 0.992 156 E CA 1.126 57.358 56.400 -0.279 0.000 0.804 156 E CB -0.214 29.347 29.700 -0.232 0.000 0.741 156 E HN 0.145 nan 8.360 nan 0.000 0.458 157 V N 0.678 120.478 119.914 -0.189 0.000 2.358 157 V HA -0.230 3.887 4.120 -0.006 0.000 0.246 157 V C 2.212 178.290 176.094 -0.026 0.000 1.047 157 V CA 1.426 63.676 62.300 -0.083 0.000 1.035 157 V CB -0.451 31.332 31.823 -0.066 0.000 0.658 157 V HN 0.246 nan 8.190 nan 0.000 0.452 158 L N -0.542 120.657 121.223 -0.040 0.000 2.017 158 L HA -0.151 4.185 4.340 -0.006 0.000 0.208 158 L C 2.503 179.446 176.870 0.123 0.000 1.073 158 L CA 1.207 56.090 54.840 0.073 0.000 0.745 158 L CB -0.697 41.368 42.059 0.009 0.000 0.894 158 L HN 0.195 nan 8.230 nan 0.000 0.432 159 V N -0.039 119.866 119.914 -0.015 0.000 2.332 159 V HA -0.294 3.822 4.120 -0.006 0.000 0.248 159 V C 2.286 178.357 176.094 -0.038 0.000 1.055 159 V CA 1.897 64.172 62.300 -0.041 0.000 1.038 159 V CB -0.512 31.250 31.823 -0.103 0.000 0.651 159 V HN 0.456 nan 8.190 nan 0.000 0.450 160 E N 0.157 120.335 120.200 -0.037 0.000 2.268 160 E HA -0.096 4.250 4.350 -0.006 0.000 0.195 160 E C 2.131 178.717 176.600 -0.024 0.000 0.995 160 E CA 0.911 57.290 56.400 -0.035 0.000 0.836 160 E CB -0.323 29.359 29.700 -0.031 0.000 0.763 160 E HN 0.644 nan 8.360 nan 0.000 0.491 161 G N -0.613 108.202 108.800 0.024 0.000 2.920 161 G HA2 0.134 4.090 3.960 -0.006 0.000 0.208 161 G HA3 0.134 4.090 3.960 -0.006 0.000 0.208 161 G C 1.027 175.810 174.900 -0.194 0.000 1.159 161 G CA 0.271 45.387 45.100 0.027 0.000 0.784 161 G HN 0.392 nan 8.290 nan 0.000 0.535 162 G N -1.268 107.411 108.800 -0.202 0.000 2.176 162 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.232 162 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.232 162 G C 0.186 174.821 174.900 -0.441 0.000 0.986 162 G CA -0.104 44.791 45.100 -0.342 0.000 0.643 162 G HN 0.307 nan 8.290 nan 0.000 0.522 163 F N 0.691 120.585 119.950 -0.094 0.000 2.380 163 F HA 0.706 5.230 4.527 -0.005 0.000 0.319 163 F C 0.972 176.665 175.800 -0.177 0.000 1.113 163 F CA -0.518 57.409 58.000 -0.122 0.000 1.056 163 F CB 0.954 39.895 39.000 -0.098 0.000 1.289 163 F HN -0.180 nan 8.300 nan 0.000 0.515 164 K N 0.609 120.961 120.400 -0.080 0.000 2.164 164 K HA 0.686 5.002 4.320 -0.006 0.000 0.258 164 K C -1.532 174.958 176.600 -0.183 0.000 0.951 164 K CA -0.767 55.353 56.287 -0.278 0.000 0.844 164 K CB 2.168 34.242 32.500 -0.710 0.000 1.099 164 K HN 0.301 nan 8.250 nan 0.000 0.435 165 V N 2.565 122.437 119.914 -0.069 0.000 2.443 165 V HA 0.334 4.450 4.120 -0.006 0.000 0.293 165 V C -0.877 175.297 176.094 0.134 0.000 1.021 165 V CA -0.637 61.687 62.300 0.040 0.000 0.848 165 V CB 1.847 33.599 31.823 -0.117 0.000 0.998 165 V HN 0.809 nan 8.190 nan 0.000 0.424 166 T N 5.579 120.323 114.554 0.318 0.000 2.879 166 T HA 0.463 4.810 4.350 -0.006 0.000 0.290 166 T C -0.357 174.532 174.700 0.315 0.000 0.993 166 T CA -0.463 61.814 62.100 0.295 0.000 0.975 166 T CB 1.562 70.615 68.868 0.308 0.000 0.981 166 T HN 0.569 nan 8.240 nan 0.000 0.439 167 M N 3.504 123.222 119.600 0.195 0.000 2.219 167 M HA 0.543 5.020 4.480 -0.006 0.000 0.353 167 M C 0.567 176.889 176.300 0.036 0.000 1.304 167 M CA -0.053 55.217 55.300 -0.049 0.000 1.115 167 M CB -0.133 32.266 32.600 -0.335 0.000 1.664 167 M HN 0.741 nan 8.290 nan 0.000 0.459 168 G N 2.077 110.894 108.800 0.028 0.000 2.736 168 G HA2 0.372 4.328 3.960 -0.006 0.000 0.229 168 G HA3 0.372 4.328 3.960 -0.006 0.000 0.229 168 G C 0.172 175.069 174.900 -0.005 0.000 1.380 168 G CA -0.335 44.783 45.100 0.031 0.000 1.040 168 G HN 0.706 nan 8.290 nan 0.000 0.568 169 S N -0.689 115.007 115.700 -0.007 0.000 2.481 169 S HA 0.025 4.492 4.470 -0.006 0.000 0.231 169 S C 1.965 176.508 174.600 -0.094 0.000 0.996 169 S CA 0.899 59.073 58.200 -0.043 0.000 0.942 169 S CB -0.030 63.146 63.200 -0.039 0.000 0.768 169 S HN 0.508 nan 8.310 nan 0.000 0.520 170 R N -1.746 118.679 120.500 -0.125 0.000 2.663 170 R HA 0.333 4.669 4.340 -0.006 0.000 0.199 170 R C -0.653 175.239 176.300 -0.679 0.000 0.870 170 R CA 0.298 56.145 56.100 -0.420 0.000 1.040 170 R CB 0.668 30.686 30.300 -0.470 0.000 1.524 170 R HN 0.229 nan 8.270 nan 0.000 0.643 171 F N -0.948 119.061 119.950 0.099 0.000 2.664 171 F HA 0.413 4.936 4.527 -0.007 0.000 0.317 171 F C -0.315 175.539 175.800 0.089 0.000 1.108 171 F CA -1.325 56.746 58.000 0.118 0.000 0.957 171 F CB 0.829 39.936 39.000 0.179 0.000 1.365 171 F HN -0.264 nan 8.300 nan 0.000 0.475 172 Y N 0.319 120.851 120.300 0.387 0.000 2.397 172 Y HA 0.370 4.916 4.550 -0.006 0.000 0.335 172 Y C 0.473 176.484 175.900 0.185 0.000 1.213 172 Y CA 0.304 58.557 58.100 0.256 0.000 1.391 172 Y CB 0.982 39.632 38.460 0.317 0.000 1.293 172 Y HN 0.368 nan 8.280 nan 0.000 0.557 173 T N 2.938 117.707 114.554 0.359 0.000 2.829 173 T HA 0.466 4.812 4.350 -0.006 0.000 0.280 173 T C -0.966 173.908 174.700 0.291 0.000 0.999 173 T CA -0.699 61.544 62.100 0.239 0.000 0.983 173 T CB 1.091 70.048 68.868 0.148 0.000 0.968 173 T HN 0.257 nan 8.240 nan 0.000 0.446 174 V N 5.163 125.186 119.914 0.181 0.000 2.398 174 V HA 0.576 4.692 4.120 -0.006 0.000 0.286 174 V C -0.160 176.086 176.094 0.254 0.000 1.026 174 V CA -0.578 61.807 62.300 0.142 0.000 0.868 174 V CB 0.600 32.364 31.823 -0.099 0.000 0.982 174 V HN 1.109 nan 8.190 nan 0.000 0.443 175 H N 1.990 121.123 119.070 0.105 0.000 3.015 175 H HA 0.875 5.428 4.556 -0.006 0.000 0.282 175 H C 0.160 175.611 175.328 0.205 0.000 1.508 175 H CA -0.515 55.620 56.048 0.146 0.000 1.209 175 H CB 1.373 31.206 29.762 0.118 0.000 1.869 175 H HN 0.676 nan 8.280 nan 0.000 0.591 176 G N -1.059 107.864 108.800 0.204 0.000 2.606 176 G HA2 0.046 4.003 3.960 -0.006 0.000 0.262 176 G HA3 0.046 4.003 3.960 -0.006 0.000 0.262 176 G C -0.411 174.468 174.900 -0.036 0.000 1.394 176 G CA -0.908 44.234 45.100 0.070 0.000 1.044 176 G HN 0.815 nan 8.290 nan 0.000 0.553 177 N N 0.143 118.815 118.700 -0.047 0.000 3.105 177 N HA 0.112 4.848 4.740 -0.006 0.000 0.309 177 N C -0.146 175.355 175.510 -0.015 0.000 1.291 177 N CA -0.019 52.998 53.050 -0.055 0.000 1.153 177 N CB -0.113 38.333 38.487 -0.069 0.000 1.447 177 N HN 0.248 nan 8.380 nan 0.000 0.555 178 S N 0.268 115.993 115.700 0.042 0.000 2.688 178 S HA 0.492 4.958 4.470 -0.006 0.000 0.275 178 S C -2.112 172.573 174.600 0.143 0.000 1.175 178 S CA -0.655 57.578 58.200 0.056 0.000 0.818 178 S CB 1.592 64.803 63.200 0.020 0.000 1.157 178 S HN 0.565 nan 8.310 nan 0.000 0.482 179 D N -0.403 120.047 120.400 0.084 0.000 2.692 179 D HA 0.339 4.975 4.640 -0.006 0.000 0.290 179 D C -0.072 176.229 176.300 0.002 0.000 1.281 179 D CA -0.694 53.356 54.000 0.084 0.000 0.804 179 D CB 0.268 41.123 40.800 0.092 0.000 1.331 179 D HN 0.387 nan 8.370 nan 0.000 0.432 180 K N -0.274 120.109 120.400 -0.029 0.000 2.160 180 K HA -0.050 4.266 4.320 -0.006 0.000 0.206 180 K C 1.800 178.336 176.600 -0.107 0.000 1.047 180 K CA 1.629 57.881 56.287 -0.058 0.000 0.930 180 K CB -0.344 32.112 32.500 -0.074 0.000 0.720 180 K HN 0.542 nan 8.250 nan 0.000 0.450 181 G N 1.747 110.489 108.800 -0.097 0.000 2.395 181 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.214 181 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.214 181 G C 1.399 176.241 174.900 -0.096 0.000 1.177 181 G CA 0.444 45.474 45.100 -0.116 0.000 0.794 181 G HN 0.216 nan 8.290 nan 0.000 0.532 182 K N 0.709 121.075 120.400 -0.057 0.000 2.063 182 K HA -0.027 4.290 4.320 -0.006 0.000 0.208 182 K C 2.640 179.207 176.600 -0.054 0.000 1.048 182 K CA 1.473 57.731 56.287 -0.049 0.000 0.928 182 K CB -0.308 32.174 32.500 -0.031 0.000 0.713 182 K HN 0.203 nan 8.250 nan 0.000 0.442 183 A N 0.981 123.772 122.820 -0.049 0.000 1.872 183 A HA -0.001 4.315 4.320 -0.006 0.000 0.214 183 A C 2.352 179.924 177.584 -0.019 0.000 1.187 183 A CA 1.581 53.604 52.037 -0.023 0.000 0.614 183 A CB -0.763 18.235 19.000 -0.002 0.000 0.826 183 A HN 0.485 nan 8.150 nan 0.000 0.442 184 A N -0.074 122.661 122.820 -0.142 0.000 1.883 184 A HA -0.207 4.110 4.320 -0.006 0.000 0.217 184 A C 2.151 179.663 177.584 -0.120 0.000 1.186 184 A CA 2.091 53.920 52.037 -0.346 0.000 0.624 184 A CB -0.517 17.914 19.000 -0.947 0.000 0.822 184 A HN 0.535 nan 8.150 nan 0.000 0.444 185 K N -0.384 119.949 120.400 -0.111 0.000 2.063 185 K HA -0.115 4.201 4.320 -0.006 0.000 0.208 185 K C 1.842 178.415 176.600 -0.046 0.000 1.048 185 K CA 1.637 57.894 56.287 -0.049 0.000 0.928 185 K CB -0.326 32.138 32.500 -0.059 0.000 0.713 185 K HN 0.532 nan 8.250 nan 0.000 0.442 186 I N 0.944 121.472 120.570 -0.070 0.000 2.226 186 I HA -0.285 3.881 4.170 -0.006 0.000 0.245 186 I C 2.304 178.315 176.117 -0.176 0.000 1.100 186 I CA 0.675 61.874 61.300 -0.168 0.000 1.374 186 I CB -0.178 37.757 38.000 -0.109 0.000 1.057 186 I HN 0.234 nan 8.210 nan 0.000 0.413 187 L N 0.343 121.644 121.223 0.131 0.000 2.109 187 L HA -0.133 4.203 4.340 -0.006 0.000 0.207 187 L C 2.141 179.313 176.870 0.503 0.000 1.086 187 L CA 1.498 56.588 54.840 0.417 0.000 0.760 187 L CB -0.550 41.858 42.059 0.582 0.000 0.910 187 L HN 0.131 nan 8.230 nan 0.000 0.437 188 L N -0.302 121.178 121.223 0.428 0.000 2.127 188 L HA -0.199 4.138 4.340 -0.006 0.000 0.211 188 L C 1.854 178.879 176.870 0.258 0.000 1.089 188 L CA 1.805 56.899 54.840 0.423 0.000 0.757 188 L CB -1.051 41.197 42.059 0.314 0.000 0.899 188 L HN 0.309 nan 8.230 nan 0.000 0.434 189 D N -1.010 119.414 120.400 0.040 0.000 2.219 189 D HA -0.154 4.482 4.640 -0.006 0.000 0.205 189 D C 2.149 178.394 176.300 -0.092 0.000 0.970 189 D CA 1.285 55.228 54.000 -0.095 0.000 0.851 189 D CB -0.204 40.439 40.800 -0.261 0.000 0.943 189 D HN 0.435 nan 8.370 nan 0.000 0.488 190 F N -0.588 119.357 119.950 -0.008 0.000 2.206 190 F HA -0.139 4.385 4.527 -0.006 0.000 0.298 190 F C 1.985 177.678 175.800 -0.179 0.000 1.090 190 F CA 0.466 58.342 58.000 -0.207 0.000 1.323 190 F CB -0.189 38.623 39.000 -0.312 0.000 1.028 190 F HN -0.014 nan 8.300 nan 0.000 0.492 191 Y N 0.474 120.916 120.300 0.238 0.000 2.293 191 Y HA -0.159 4.387 4.550 -0.007 0.000 0.291 191 Y C 2.128 178.130 175.900 0.170 0.000 1.137 191 Y CA 1.177 59.442 58.100 0.275 0.000 1.202 191 Y CB -0.324 38.322 38.460 0.310 0.000 0.990 191 Y HN -0.100 nan 8.280 nan 0.000 0.537 192 K N 0.099 120.642 120.400 0.238 0.000 2.283 192 K HA -0.119 4.197 4.320 -0.006 0.000 0.202 192 K C 1.620 178.251 176.600 0.052 0.000 1.048 192 K CA 0.844 57.205 56.287 0.125 0.000 0.948 192 K CB -0.125 32.416 32.500 0.068 0.000 0.742 192 K HN 0.319 nan 8.250 nan 0.000 0.458 193 R N 0.439 120.929 120.500 -0.016 0.000 2.339 193 R HA 0.028 4.365 4.340 -0.006 0.000 0.199 193 R C 1.356 177.668 176.300 0.020 0.000 1.018 193 R CA 0.465 56.489 56.100 -0.127 0.000 1.036 193 R CB 0.053 30.035 30.300 -0.529 0.000 0.899 193 R HN 0.177 nan 8.270 nan 0.000 0.473 194 L N -1.662 119.638 121.223 0.129 0.000 2.781 194 L HA 0.337 4.673 4.340 -0.006 0.000 0.245 194 L C 0.915 177.864 176.870 0.132 0.000 1.118 194 L CA -0.071 54.873 54.840 0.173 0.000 0.918 194 L CB 0.967 43.185 42.059 0.266 0.000 1.246 194 L HN 0.274 nan 8.230 nan 0.000 0.526 195 G N -0.289 108.579 108.800 0.114 0.000 2.356 195 G HA2 -0.005 3.951 3.960 -0.006 0.000 0.266 195 G HA3 -0.005 3.951 3.960 -0.006 0.000 0.266 195 G C -1.868 173.084 174.900 0.085 0.000 1.312 195 G CA -0.640 44.513 45.100 0.087 0.000 0.922 195 G HN -0.091 nan 8.290 nan 0.000 0.480 196 Q N -0.504 119.337 119.800 0.069 0.000 2.260 196 Q HA 0.684 5.020 4.340 -0.006 0.000 0.242 196 Q C -1.046 174.998 176.000 0.074 0.000 0.932 196 Q CA -0.457 55.384 55.803 0.062 0.000 0.891 196 Q CB 1.062 29.826 28.738 0.043 0.000 1.222 196 Q HN 0.437 nan 8.270 nan 0.000 0.453 197 I N 1.738 122.354 120.570 0.076 0.000 2.647 197 I HA 0.238 4.404 4.170 -0.006 0.000 0.295 197 I C -0.898 175.264 176.117 0.075 0.000 1.078 197 I CA -0.373 60.975 61.300 0.080 0.000 1.048 197 I CB 2.243 40.309 38.000 0.111 0.000 1.239 197 I HN 0.624 nan 8.210 nan 0.000 0.421 198 E N 3.888 124.138 120.200 0.083 0.000 2.063 198 E HA 0.480 4.826 4.350 -0.006 0.000 0.265 198 E C -1.204 175.527 176.600 0.219 0.000 0.919 198 E CA -0.345 56.128 56.400 0.121 0.000 0.756 198 E CB 0.874 30.669 29.700 0.159 0.000 1.120 198 E HN 0.629 nan 8.360 nan 0.000 0.414 199 S N 3.507 119.297 115.700 0.149 0.000 2.525 199 S HA 0.393 4.859 4.470 -0.006 0.000 0.278 199 S C -0.990 173.719 174.600 0.183 0.000 1.234 199 S CA -0.299 58.048 58.200 0.245 0.000 1.058 199 S CB 0.424 63.762 63.200 0.231 0.000 0.983 199 S HN 0.398 nan 8.310 nan 0.000 0.495 200 Y N 0.109 120.585 120.300 0.295 0.000 2.545 200 Y HA 0.670 5.217 4.550 -0.006 0.000 0.348 200 Y C -0.057 176.061 175.900 0.364 0.000 1.002 200 Y CA -1.092 57.198 58.100 0.317 0.000 1.039 200 Y CB 2.009 40.654 38.460 0.309 0.000 1.271 200 Y HN 0.738 nan 8.280 nan 0.000 0.467 201 A N 1.499 124.621 122.820 0.503 0.000 2.459 201 A HA 0.784 5.100 4.320 -0.006 0.000 0.296 201 A C -2.026 175.814 177.584 0.426 0.000 1.039 201 A CA -0.633 51.697 52.037 0.488 0.000 0.698 201 A CB 1.107 20.414 19.000 0.512 0.000 1.261 201 A HN 0.439 nan 8.150 nan 0.000 0.405 202 V N 1.878 122.015 119.914 0.372 0.000 2.444 202 V HA 0.852 4.968 4.120 -0.006 0.000 0.294 202 V C 0.623 176.912 176.094 0.325 0.000 1.022 202 V CA 0.313 62.788 62.300 0.293 0.000 0.850 202 V CB 1.351 33.251 31.823 0.129 0.000 0.992 202 V HN 1.415 nan 8.190 nan 0.000 0.426 203 G N 2.367 111.403 108.800 0.392 0.000 2.921 203 G HA2 0.670 4.626 3.960 -0.006 0.000 0.291 203 G HA3 0.670 4.626 3.960 -0.006 0.000 0.291 203 G C -0.413 174.644 174.900 0.260 0.000 1.370 203 G CA 0.301 45.607 45.100 0.344 0.000 0.847 203 G HN 0.614 nan 8.290 nan 0.000 0.532 204 D N -2.336 118.164 120.400 0.167 0.000 2.345 204 D HA 0.177 4.814 4.640 -0.006 0.000 0.290 204 D C 0.482 176.784 176.300 0.003 0.000 1.107 204 D CA 0.393 54.446 54.000 0.089 0.000 0.836 204 D CB 1.100 41.917 40.800 0.029 0.000 1.406 204 D HN 0.354 nan 8.370 nan 0.000 0.532 205 S N -1.616 114.040 115.700 -0.073 0.000 2.794 205 S HA 0.403 4.869 4.470 -0.006 0.000 0.299 205 S C -0.034 174.216 174.600 -0.583 0.000 1.179 205 S CA -0.549 57.481 58.200 -0.285 0.000 0.838 205 S CB 0.593 63.705 63.200 -0.148 0.000 1.206 205 S HN 0.021 nan 8.310 nan 0.000 0.523 206 Y N 2.229 122.182 120.300 -0.578 0.000 2.207 206 Y HA -0.160 4.386 4.550 -0.006 0.000 0.287 206 Y C 2.371 177.889 175.900 -0.636 0.000 1.156 206 Y CA 1.763 59.283 58.100 -0.966 0.000 1.182 206 Y CB -0.389 37.733 38.460 -0.563 0.000 0.979 206 Y HN 0.671 nan 8.280 nan 0.000 0.521 207 N N -0.398 118.181 118.700 -0.202 0.000 2.573 207 N HA -0.147 4.589 4.740 -0.006 0.000 0.187 207 N C 0.521 175.906 175.510 -0.207 0.000 1.107 207 N CA 1.352 54.320 53.050 -0.136 0.000 0.918 207 N CB -0.433 38.013 38.487 -0.068 0.000 0.966 207 N HN 0.404 nan 8.380 nan 0.000 0.448 208 D N -0.156 120.043 120.400 -0.334 0.000 2.327 208 D HA 0.092 4.728 4.640 -0.006 0.000 0.205 208 D C 1.532 177.267 176.300 -0.942 0.000 0.989 208 D CA -0.016 53.691 54.000 -0.488 0.000 0.873 208 D CB -0.249 40.345 40.800 -0.343 0.000 0.955 208 D HN 0.290 nan 8.370 nan 0.000 0.515 209 F N 1.230 120.628 119.950 -0.921 0.000 2.120 209 F HA -0.151 4.372 4.527 -0.007 0.000 0.300 209 F C -0.374 175.100 175.800 -0.544 0.000 1.095 209 F CA 0.692 58.153 58.000 -0.898 0.000 1.249 209 F CB -1.390 37.401 39.000 -0.347 0.000 0.995 209 F HN 0.048 nan 8.300 nan 0.000 0.480 210 P HA -0.188 nan 4.420 nan 0.000 0.219 210 P C 1.512 178.746 177.300 -0.110 0.000 1.146 210 P CA 1.459 64.517 63.100 -0.069 0.000 0.808 210 P CB -0.114 31.562 31.700 -0.040 0.000 0.779 211 M N -2.379 117.094 119.600 -0.212 0.000 2.123 211 M HA -0.093 4.383 4.480 -0.006 0.000 0.263 211 M C 1.972 178.321 176.300 0.082 0.000 1.069 211 M CA 1.820 57.044 55.300 -0.127 0.000 1.133 211 M CB -0.932 31.612 32.600 -0.094 0.000 1.356 211 M HN -0.058 nan 8.290 nan 0.000 0.415 212 F N 0.832 120.767 119.950 -0.026 0.000 2.236 212 F HA -0.231 4.292 4.527 -0.006 0.000 0.302 212 F C 2.328 178.141 175.800 0.022 0.000 1.073 212 F CA 0.209 58.198 58.000 -0.019 0.000 1.336 212 F CB -0.473 38.428 39.000 -0.165 0.000 1.040 212 F HN 0.221 nan 8.300 nan 0.000 0.507 213 E N 0.047 120.365 120.200 0.196 0.000 2.347 213 E HA -0.072 4.274 4.350 -0.006 0.000 0.196 213 E C 2.098 178.741 176.600 0.070 0.000 1.008 213 E CA 0.640 57.116 56.400 0.126 0.000 0.852 213 E CB -0.110 29.644 29.700 0.090 0.000 0.783 213 E HN 0.297 nan 8.360 nan 0.000 0.505 214 V N 0.680 120.625 119.914 0.052 0.000 3.644 214 V HA 0.024 4.141 4.120 -0.006 0.000 0.267 214 V C 0.944 177.071 176.094 0.054 0.000 1.277 214 V CA 0.209 62.521 62.300 0.020 0.000 1.096 214 V CB 0.584 32.377 31.823 -0.050 0.000 0.828 214 V HN 0.016 nan 8.190 nan 0.000 0.446 215 V N -3.268 116.701 119.914 0.093 0.000 2.994 215 V HA 0.546 4.662 4.120 -0.006 0.000 0.318 215 V C 0.860 176.983 176.094 0.049 0.000 1.085 215 V CA -0.600 61.772 62.300 0.121 0.000 0.998 215 V CB 1.658 33.616 31.823 0.224 0.000 1.063 215 V HN 0.088 nan 8.190 nan 0.000 0.447 216 D N 1.013 121.413 120.400 -0.001 0.000 2.084 216 D HA -0.023 4.613 4.640 -0.006 0.000 0.196 216 D C 0.481 176.690 176.300 -0.150 0.000 0.985 216 D CA 1.699 55.650 54.000 -0.082 0.000 0.826 216 D CB 0.140 40.865 40.800 -0.124 0.000 0.978 216 D HN 0.663 nan 8.370 nan 0.000 0.456 217 K N 0.622 120.875 120.400 -0.245 0.000 2.270 217 K HA 0.581 4.898 4.320 -0.006 0.000 0.255 217 K C -0.883 175.661 176.600 -0.093 0.000 0.936 217 K CA -0.615 55.514 56.287 -0.263 0.000 0.809 217 K CB 3.358 35.580 32.500 -0.462 0.000 1.131 217 K HN -0.227 nan 8.250 nan 0.000 0.427 218 V N 3.398 123.166 119.914 -0.244 0.000 2.588 218 V HA 0.507 4.623 4.120 -0.006 0.000 0.304 218 V C -1.180 174.637 176.094 -0.460 0.000 1.042 218 V CA -0.880 61.261 62.300 -0.265 0.000 0.877 218 V CB 0.942 32.488 31.823 -0.462 0.000 0.996 218 V HN 0.572 nan 8.190 nan 0.000 0.425 219 F N 4.028 123.848 119.950 -0.216 0.000 2.540 219 F HA 0.673 5.196 4.527 -0.006 0.000 0.317 219 F C -0.068 175.629 175.800 -0.172 0.000 1.104 219 F CA -0.792 57.119 58.000 -0.149 0.000 0.913 219 F CB 1.827 40.806 39.000 -0.034 0.000 1.170 219 F HN 0.208 nan 8.300 nan 0.000 0.450 220 I N 3.380 123.972 120.570 0.037 0.000 2.389 220 I HA 0.353 4.519 4.170 -0.006 0.000 0.288 220 I C -0.898 175.278 176.117 0.099 0.000 0.999 220 I CA -0.988 60.356 61.300 0.073 0.000 1.129 220 I CB 1.839 39.871 38.000 0.053 0.000 1.288 220 I HN 0.206 nan 8.210 nan 0.000 0.444 221 V N 6.584 126.558 119.914 0.100 0.000 2.353 221 V HA 0.735 4.851 4.120 -0.006 0.000 0.264 221 V C 0.667 176.789 176.094 0.046 0.000 1.049 221 V CA 0.348 62.685 62.300 0.063 0.000 0.896 221 V CB 0.020 31.867 31.823 0.040 0.000 1.025 221 V HN 1.113 nan 8.190 nan 0.000 0.475 222 G N 4.448 113.272 108.800 0.039 0.000 2.318 222 G HA2 -0.040 3.917 3.960 -0.006 0.000 0.367 222 G HA3 -0.040 3.917 3.960 -0.006 0.000 0.367 222 G C 0.487 175.408 174.900 0.034 0.000 1.260 222 G CA 0.056 45.173 45.100 0.028 0.000 1.055 222 G HN 1.005 nan 8.290 nan 0.000 0.484 223 S N -1.052 114.665 115.700 0.030 0.000 2.503 223 S HA 0.370 4.837 4.470 -0.006 0.000 0.217 223 S C 1.233 175.861 174.600 0.046 0.000 0.999 223 S CA 0.967 59.188 58.200 0.034 0.000 0.914 223 S CB 0.102 63.321 63.200 0.031 0.000 0.782 223 S HN 1.588 nan 8.310 nan 0.000 0.520 224 L N 3.494 124.744 121.223 0.045 0.000 2.628 224 L HA 0.190 4.526 4.340 -0.006 0.000 0.274 224 L C -0.226 176.712 176.870 0.113 0.000 1.209 224 L CA 0.637 55.513 54.840 0.060 0.000 0.930 224 L CB -0.110 41.941 42.059 -0.013 0.000 1.183 224 L HN 0.186 nan 8.230 nan 0.000 0.492 225 K N 4.274 124.746 120.400 0.120 0.000 2.130 225 K HA 0.466 4.783 4.320 -0.006 0.000 0.268 225 K C -1.127 175.533 176.600 0.101 0.000 0.983 225 K CA -0.776 55.565 56.287 0.089 0.000 0.893 225 K CB 1.463 33.992 32.500 0.047 0.000 1.066 225 K HN 0.666 nan 8.250 nan 0.000 0.450 226 H N 0.943 119.942 119.070 -0.118 0.000 2.974 226 H HA 0.180 4.732 4.556 -0.007 0.000 0.366 226 H C 0.388 175.595 175.328 -0.201 0.000 1.155 226 H CA -0.626 55.261 56.048 -0.268 0.000 1.186 226 H CB 1.149 30.651 29.762 -0.434 0.000 1.799 226 H HN 0.370 nan 8.280 nan 0.000 0.541 227 K N 2.624 122.585 120.400 -0.732 0.000 1.998 227 K HA -0.191 4.125 4.320 -0.006 0.000 0.228 227 K C 0.721 177.129 176.600 -0.319 0.000 1.053 227 K CA 1.923 57.920 56.287 -0.482 0.000 0.988 227 K CB -0.267 31.927 32.500 -0.510 0.000 0.735 227 K HN 0.631 nan 8.250 nan 0.000 0.448 228 K N 0.654 120.876 120.400 -0.297 0.000 2.591 228 K HA 0.130 4.446 4.320 -0.006 0.000 0.197 228 K C 0.267 176.777 176.600 -0.150 0.000 1.026 228 K CA -0.131 56.075 56.287 -0.135 0.000 1.127 228 K CB 0.248 32.725 32.500 -0.038 0.000 0.871 228 K HN 0.142 nan 8.250 nan 0.000 0.507 229 A N 1.587 124.309 122.820 -0.164 0.000 2.330 229 A HA 0.248 4.564 4.320 -0.006 0.000 0.327 229 A C -0.929 176.506 177.584 -0.248 0.000 1.155 229 A CA -0.645 51.221 52.037 -0.285 0.000 0.803 229 A CB 0.956 19.742 19.000 -0.357 0.000 1.208 229 A HN 0.227 nan 8.150 nan 0.000 0.477 230 Q N 2.365 121.966 119.800 -0.331 0.000 2.340 230 Q HA 0.296 4.633 4.340 -0.006 0.000 0.259 230 Q C -0.821 175.102 176.000 -0.128 0.000 0.964 230 Q CA -0.514 55.135 55.803 -0.257 0.000 0.900 230 Q CB 0.429 28.920 28.738 -0.411 0.000 1.228 230 Q HN 0.803 nan 8.270 nan 0.000 0.449 231 N N 1.540 120.208 118.700 -0.052 0.000 2.503 231 N HA 0.419 5.156 4.740 -0.006 0.000 0.267 231 N C -1.202 174.342 175.510 0.056 0.000 1.214 231 N CA -0.122 52.935 53.050 0.011 0.000 0.959 231 N CB 1.433 39.927 38.487 0.011 0.000 1.142 231 N HN 0.325 nan 8.380 nan 0.000 0.455 232 V N -0.327 119.632 119.914 0.076 0.000 3.178 232 V HA 0.242 4.358 4.120 -0.006 0.000 0.302 232 V C 0.699 176.823 176.094 0.051 0.000 1.262 232 V CA -0.687 61.662 62.300 0.081 0.000 1.030 232 V CB 1.896 33.795 31.823 0.127 0.000 1.074 232 V HN 0.741 nan 8.190 nan 0.000 0.438 233 S N 1.136 116.857 115.700 0.036 0.000 2.395 233 S HA 0.079 4.545 4.470 -0.006 0.000 0.225 233 S C 0.667 175.273 174.600 0.011 0.000 1.027 233 S CA 1.131 59.344 58.200 0.021 0.000 0.965 233 S CB 0.045 63.255 63.200 0.016 0.000 0.812 233 S HN 1.201 nan 8.310 nan 0.000 0.482 234 S N -0.746 114.957 115.700 0.006 0.000 2.671 234 S HA 0.498 4.964 4.470 -0.006 0.000 0.277 234 S C 0.322 174.904 174.600 -0.030 0.000 1.165 234 S CA -0.556 57.636 58.200 -0.012 0.000 0.822 234 S CB 0.556 63.746 63.200 -0.018 0.000 1.150 234 S HN 0.072 nan 8.310 nan 0.000 0.479 235 I N 0.685 121.226 120.570 -0.048 0.000 2.394 235 I HA 0.037 4.203 4.170 -0.006 0.000 0.251 235 I C 1.766 177.817 176.117 -0.110 0.000 1.136 235 I CA 0.890 62.140 61.300 -0.083 0.000 1.425 235 I CB -0.475 37.478 38.000 -0.079 0.000 1.079 235 I HN 0.754 nan 8.210 nan 0.000 0.425 236 I N 0.784 121.305 120.570 -0.081 0.000 2.286 236 I HA -0.260 3.906 4.170 -0.006 0.000 0.248 236 I C 1.812 177.876 176.117 -0.089 0.000 1.115 236 I CA 1.517 62.767 61.300 -0.084 0.000 1.392 236 I CB -1.044 36.924 38.000 -0.054 0.000 1.065 236 I HN 0.290 nan 8.210 nan 0.000 0.418 237 D N 0.171 120.533 120.400 -0.062 0.000 2.144 237 D HA -0.125 4.511 4.640 -0.006 0.000 0.199 237 D C 2.346 178.594 176.300 -0.086 0.000 0.984 237 D CA 0.927 54.903 54.000 -0.039 0.000 0.834 237 D CB -0.100 40.704 40.800 0.007 0.000 0.955 237 D HN 0.212 nan 8.370 nan 0.000 0.465 238 V N 1.407 121.215 119.914 -0.176 0.000 2.343 238 V HA -0.230 3.887 4.120 -0.006 0.000 0.247 238 V C 2.696 178.525 176.094 -0.441 0.000 1.051 238 V CA 1.150 63.189 62.300 -0.436 0.000 1.036 238 V CB -0.529 30.957 31.823 -0.561 0.000 0.654 238 V HN 0.177 nan 8.190 nan 0.000 0.451 239 L N -0.276 120.755 121.223 -0.320 0.000 1.989 239 L HA -0.220 4.117 4.340 -0.006 0.000 0.211 239 L C 2.634 179.362 176.870 -0.236 0.000 1.071 239 L CA 1.909 56.575 54.840 -0.289 0.000 0.749 239 L CB -0.797 41.131 42.059 -0.218 0.000 0.890 239 L HN 0.383 nan 8.230 nan 0.000 0.431 240 E N -0.191 119.903 120.200 -0.177 0.000 2.049 240 E HA -0.239 4.107 4.350 -0.006 0.000 0.198 240 E C 2.224 178.680 176.600 -0.240 0.000 1.007 240 E CA 1.752 58.048 56.400 -0.173 0.000 0.809 240 E CB -0.354 29.315 29.700 -0.052 0.000 0.749 240 E HN 0.279 nan 8.360 nan 0.000 0.450 241 V N 1.686 121.555 119.914 -0.075 0.000 2.255 241 V HA -0.281 3.835 4.120 -0.006 0.000 0.247 241 V C 2.343 178.452 176.094 0.024 0.000 1.051 241 V CA 1.805 64.146 62.300 0.069 0.000 1.018 241 V CB -0.517 31.473 31.823 0.279 0.000 0.641 241 V HN 0.270 nan 8.190 nan 0.000 0.445 242 I N -0.860 119.680 120.570 -0.051 0.000 2.286 242 I HA -0.204 3.962 4.170 -0.006 0.000 0.248 242 I C 2.689 178.776 176.117 -0.051 0.000 1.115 242 I CA 1.152 62.452 61.300 -0.000 0.000 1.392 242 I CB -0.516 37.377 38.000 -0.178 0.000 1.065 242 I HN 0.232 nan 8.210 nan 0.000 0.418 243 K N 1.046 121.322 120.400 -0.207 0.000 2.015 243 K HA -0.200 4.116 4.320 -0.006 0.000 0.220 243 K C 0.803 177.318 176.600 -0.142 0.000 1.055 243 K CA 1.804 57.957 56.287 -0.224 0.000 0.951 243 K CB -0.706 31.571 32.500 -0.373 0.000 0.725 243 K HN 0.540 nan 8.250 nan 0.000 0.449 244 H N 0.000 119.105 119.070 0.059 0.000 2.539 244 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 244 H CA 0.000 56.085 56.048 0.061 0.000 1.023 244 H CB 0.000 29.789 29.762 0.045 0.000 1.292 244 H HN 0.000 nan 8.280 nan 0.000 0.496