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 2c0n_1_A DATA FIRST_RESID 2 DATA SEQUENCE RTLFFIPSXG SVRLPLIDFL VKNDIEYVIL SRRNHVAVQR EIALDXFLEX DATA SEQUENCE KDYDTLAFLD EDVVPIEIDF QKVEAKFNEG YDVVCGYYYL KTLRGYSVYR DATA SEQUENCE KDWEKEIFDG EVNGCGLGFT FIKREFLEKI KRPAFLAXXX XXXXXXIGED DATA SEQUENCE VYFFSTHKPR TYALSSLKAY HFIDERLALS PDRKLILQND HVARIKHHH 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.498 176.300 0.330 0.000 0.893 2 R CA 0.000 56.188 56.100 0.147 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 3 T N 4.561 119.341 114.554 0.377 0.000 2.797 3 T HA 0.447 4.798 4.350 0.002 0.000 0.279 3 T C -1.180 173.776 174.700 0.427 0.000 0.991 3 T CA -0.551 61.801 62.100 0.419 0.000 0.979 3 T CB 1.305 70.448 68.868 0.457 0.000 0.943 3 T HN 0.315 nan 8.240 nan 0.000 0.444 4 L N 4.136 125.526 121.223 0.280 0.000 2.298 4 L HA 0.594 4.935 4.340 0.002 0.000 0.284 4 L C -1.336 175.524 176.870 -0.018 0.000 1.013 4 L CA -0.750 54.106 54.840 0.026 0.000 0.824 4 L CB 0.092 42.014 42.059 -0.228 0.000 1.221 4 L HN 0.499 nan 8.230 nan 0.000 0.418 5 F N 5.166 125.084 119.950 -0.053 0.000 2.427 5 F HA 0.396 4.925 4.527 0.002 0.000 0.352 5 F C -0.208 175.471 175.800 -0.202 0.000 1.100 5 F CA 0.332 58.330 58.000 -0.003 0.000 1.191 5 F CB 0.591 39.670 39.000 0.131 0.000 1.128 5 F HN 0.269 nan 8.300 nan 0.000 0.533 6 F N 4.330 124.330 119.950 0.084 0.000 2.449 6 F HA 0.513 5.042 4.527 0.002 0.000 0.342 6 F C -0.205 175.719 175.800 0.207 0.000 1.127 6 F CA -0.734 57.334 58.000 0.113 0.000 0.975 6 F CB 1.194 40.188 39.000 -0.009 0.000 1.146 6 F HN 0.165 nan 8.300 nan 0.000 0.444 7 I N 5.900 126.635 120.570 0.275 0.000 2.405 7 I HA 0.300 4.471 4.170 0.002 0.000 0.280 7 I C -2.480 173.713 176.117 0.126 0.000 1.027 7 I CA -2.181 59.221 61.300 0.169 0.000 1.161 7 I CB 1.324 39.360 38.000 0.059 0.000 1.300 7 I HN 0.262 nan 8.210 nan 0.000 0.463 8 P HA 0.081 nan 4.420 nan 0.000 0.271 8 P C -0.334 176.967 177.300 0.001 0.000 1.233 8 P CA 0.076 63.195 63.100 0.032 0.000 0.764 8 P CB 0.823 32.496 31.700 -0.044 0.000 0.825 12 S N -0.733 114.951 115.700 -0.027 0.000 2.618 12 S HA 0.822 5.293 4.470 0.002 0.000 0.277 12 S C -1.349 173.218 174.600 -0.055 0.000 1.138 12 S CA -0.786 57.392 58.200 -0.038 0.000 0.844 12 S CB 2.731 65.909 63.200 -0.038 0.000 1.127 12 S HN 0.656 nan 8.310 nan 0.000 0.474 13 V N 2.547 122.418 119.914 -0.071 0.000 2.531 13 V HA 0.540 4.662 4.120 0.002 0.000 0.301 13 V C 0.357 176.381 176.094 -0.117 0.000 1.034 13 V CA -1.000 61.239 62.300 -0.100 0.000 0.865 13 V CB 1.625 33.376 31.823 -0.120 0.000 0.995 13 V HN 1.061 nan 8.190 nan 0.000 0.424 14 R N 3.712 124.122 120.500 -0.150 0.000 2.643 14 R HA 0.245 4.586 4.340 0.002 0.000 0.270 14 R C 0.523 176.694 176.300 -0.216 0.000 1.061 14 R CA -0.534 55.449 56.100 -0.195 0.000 1.107 14 R CB 0.461 30.598 30.300 -0.273 0.000 0.999 14 R HN 0.438 nan 8.270 nan 0.000 0.460 15 L N 2.728 123.834 121.223 -0.196 0.000 2.012 15 L HA -0.101 4.240 4.340 0.002 0.000 0.210 15 L C -0.794 175.961 176.870 -0.192 0.000 1.073 15 L CA 1.846 56.592 54.840 -0.157 0.000 0.748 15 L CB -1.326 40.667 42.059 -0.110 0.000 0.891 15 L HN 0.681 nan 8.230 nan 0.000 0.431 16 P HA -0.184 nan 4.420 nan 0.000 0.218 16 P C 1.914 179.096 177.300 -0.197 0.000 1.148 16 P CA 1.069 63.982 63.100 -0.312 0.000 0.822 16 P CB 0.034 31.301 31.700 -0.721 0.000 0.784 17 L N -0.935 120.142 121.223 -0.244 0.000 2.109 17 L HA -0.055 4.286 4.340 0.002 0.000 0.207 17 L C 2.154 178.994 176.870 -0.050 0.000 1.086 17 L CA 1.507 56.275 54.840 -0.119 0.000 0.760 17 L CB -1.052 40.904 42.059 -0.171 0.000 0.910 17 L HN -0.148 nan 8.230 nan 0.000 0.437 18 I N -0.265 120.243 120.570 -0.103 0.000 2.208 18 I HA -0.320 3.851 4.170 0.002 0.000 0.245 18 I C 2.173 178.260 176.117 -0.049 0.000 1.097 18 I CA 1.724 62.969 61.300 -0.091 0.000 1.363 18 I CB -0.513 37.435 38.000 -0.086 0.000 1.051 18 I HN 0.329 nan 8.210 nan 0.000 0.413 19 D N 0.645 121.029 120.400 -0.026 0.000 2.117 19 D HA -0.245 4.396 4.640 0.002 0.000 0.197 19 D C 1.992 178.311 176.300 0.032 0.000 0.987 19 D CA 1.201 55.202 54.000 0.002 0.000 0.829 19 D CB -0.155 40.651 40.800 0.010 0.000 0.961 19 D HN 0.289 nan 8.370 nan 0.000 0.460 20 F N 0.884 120.793 119.950 -0.068 0.000 2.095 20 F HA -0.133 4.395 4.527 0.002 0.000 0.298 20 F C 1.935 177.687 175.800 -0.081 0.000 1.104 20 F CA 1.313 59.279 58.000 -0.058 0.000 1.232 20 F CB -0.422 38.533 39.000 -0.076 0.000 0.987 20 F HN -0.023 nan 8.300 nan 0.000 0.475 21 L N -0.499 120.601 121.223 -0.205 0.000 2.042 21 L HA -0.232 4.109 4.340 0.002 0.000 0.210 21 L C 2.393 179.137 176.870 -0.210 0.000 1.076 21 L CA 1.220 55.881 54.840 -0.299 0.000 0.749 21 L CB -0.976 40.951 42.059 -0.220 0.000 0.893 21 L HN 0.086 nan 8.230 nan 0.000 0.432 22 V N -0.247 119.592 119.914 -0.125 0.000 2.283 22 V HA -0.241 3.881 4.120 0.002 0.000 0.243 22 V C 2.427 178.461 176.094 -0.101 0.000 1.039 22 V CA 1.660 63.915 62.300 -0.076 0.000 1.016 22 V CB -0.436 31.362 31.823 -0.043 0.000 0.650 22 V HN 0.368 nan 8.190 nan 0.000 0.449 23 K N 0.352 120.684 120.400 -0.112 0.000 2.147 23 K HA -0.089 4.232 4.320 0.002 0.000 0.205 23 K C 1.419 177.949 176.600 -0.117 0.000 1.049 23 K CA 1.279 57.515 56.287 -0.084 0.000 0.936 23 K CB -0.128 32.347 32.500 -0.041 0.000 0.722 23 K HN 0.456 nan 8.250 nan 0.000 0.446 24 N N 0.881 119.438 118.700 -0.238 0.000 2.214 24 N HA -0.059 4.682 4.740 0.002 0.000 0.214 24 N C -0.647 174.753 175.510 -0.183 0.000 1.132 24 N CA 0.255 53.165 53.050 -0.233 0.000 0.856 24 N CB 0.725 38.952 38.487 -0.434 0.000 1.020 24 N HN 0.065 nan 8.380 nan 0.000 0.509 25 D N 1.092 121.404 120.400 -0.146 0.000 2.723 25 D HA -0.167 4.474 4.640 0.002 0.000 0.236 25 D C -0.404 175.850 176.300 -0.077 0.000 1.138 25 D CA 0.373 54.321 54.000 -0.086 0.000 0.676 25 D CB -1.050 39.714 40.800 -0.060 0.000 1.069 25 D HN 0.185 nan 8.370 nan 0.000 0.430 26 I N 1.051 121.553 120.570 -0.113 0.000 2.529 26 I HA 0.107 4.278 4.170 0.002 0.000 0.284 26 I C 1.194 177.351 176.117 0.067 0.000 1.082 26 I CA 0.194 61.447 61.300 -0.077 0.000 1.406 26 I CB 0.761 38.594 38.000 -0.278 0.000 1.405 26 I HN 0.087 nan 8.210 nan 0.000 0.548 27 E N 6.353 126.615 120.200 0.103 0.000 2.197 27 E HA 0.458 4.809 4.350 0.002 0.000 0.281 27 E C -1.361 175.270 176.600 0.052 0.000 0.995 27 E CA -0.347 56.049 56.400 -0.007 0.000 0.808 27 E CB 1.519 31.257 29.700 0.064 0.000 1.093 27 E HN 0.476 nan 8.360 nan 0.000 0.394 28 Y N -1.431 118.805 120.300 -0.106 0.000 2.670 28 Y HA 0.640 5.191 4.550 0.002 0.000 0.334 28 Y C -1.405 174.328 175.900 -0.279 0.000 1.185 28 Y CA -1.346 56.654 58.100 -0.167 0.000 1.053 28 Y CB 0.837 39.262 38.460 -0.060 0.000 1.298 28 Y HN 0.121 nan 8.280 nan 0.000 0.459 29 V N 3.246 123.071 119.914 -0.149 0.000 2.443 29 V HA 0.412 4.533 4.120 0.002 0.000 0.293 29 V C -0.435 175.720 176.094 0.103 0.000 1.021 29 V CA -0.773 61.480 62.300 -0.079 0.000 0.848 29 V CB 1.395 33.047 31.823 -0.285 0.000 0.998 29 V HN 0.686 nan 8.190 nan 0.000 0.424 30 I N 5.840 126.522 120.570 0.187 0.000 2.325 30 I HA 0.349 4.521 4.170 0.002 0.000 0.291 30 I C -0.338 175.845 176.117 0.110 0.000 1.019 30 I CA -0.244 61.122 61.300 0.109 0.000 1.302 30 I CB 1.061 39.089 38.000 0.046 0.000 1.401 30 I HN 0.376 nan 8.210 nan 0.000 0.485 31 L N 6.019 127.313 121.223 0.118 0.000 2.276 31 L HA 0.312 4.653 4.340 0.002 0.000 0.286 31 L C 0.630 177.539 176.870 0.066 0.000 1.061 31 L CA -0.111 54.798 54.840 0.115 0.000 0.807 31 L CB 1.091 43.236 42.059 0.144 0.000 1.177 31 L HN 0.590 nan 8.230 nan 0.000 0.429 32 S N 2.166 117.901 115.700 0.057 0.000 2.589 32 S HA 0.176 4.647 4.470 0.002 0.000 0.265 32 S C 0.328 174.945 174.600 0.028 0.000 1.342 32 S CA -0.492 57.730 58.200 0.036 0.000 1.005 32 S CB 0.519 63.739 63.200 0.035 0.000 0.909 32 S HN 0.512 nan 8.310 nan 0.000 0.555 33 R N 1.075 121.584 120.500 0.015 0.000 2.537 33 R HA 0.139 4.480 4.340 0.002 0.000 0.280 33 R C 0.114 176.423 176.300 0.015 0.000 1.058 33 R CA 0.227 56.331 56.100 0.007 0.000 1.057 33 R CB 0.301 30.601 30.300 0.000 0.000 0.973 33 R HN 0.491 nan 8.270 nan 0.000 0.438 34 R N 1.985 122.493 120.500 0.014 0.000 3.150 34 R HA 0.188 4.530 4.340 0.002 0.000 0.236 34 R C 1.030 177.349 176.300 0.032 0.000 1.469 34 R CA -0.831 55.285 56.100 0.027 0.000 1.045 34 R CB -0.074 30.248 30.300 0.037 0.000 1.481 34 R HN 0.650 nan 8.270 nan 0.000 0.506 35 N N 0.194 118.924 118.700 0.050 0.000 2.137 35 N HA -0.163 4.578 4.740 0.002 0.000 0.190 35 N C 0.306 175.888 175.510 0.120 0.000 1.017 35 N CA 1.681 54.772 53.050 0.069 0.000 0.859 35 N CB -0.210 38.317 38.487 0.067 0.000 1.002 35 N HN 0.540 nan 8.380 nan 0.000 0.428 36 H N -2.609 116.456 119.070 -0.008 0.000 3.068 36 H HA 0.242 4.799 4.556 0.002 0.000 0.342 36 H C 0.233 175.544 175.328 -0.029 0.000 1.284 36 H CA -0.613 55.426 56.048 -0.014 0.000 1.181 36 H CB 0.812 30.567 29.762 -0.012 0.000 1.898 36 H HN -0.188 nan 8.280 nan 0.000 0.540 37 V N 2.994 122.681 119.914 -0.377 0.000 2.469 37 V HA -0.154 3.967 4.120 0.002 0.000 0.251 37 V C 1.900 177.975 176.094 -0.032 0.000 1.064 37 V CA 2.685 64.868 62.300 -0.196 0.000 1.066 37 V CB -1.097 30.557 31.823 -0.280 0.000 0.667 37 V HN 0.855 nan 8.190 nan 0.000 0.461 38 A N -0.636 122.366 122.820 0.302 0.000 1.933 38 A HA -0.139 4.183 4.320 0.002 0.000 0.218 38 A C 2.312 179.947 177.584 0.085 0.000 1.175 38 A CA 2.121 54.259 52.037 0.167 0.000 0.628 38 A CB -0.657 18.452 19.000 0.181 0.000 0.814 38 A HN 0.471 nan 8.150 nan 0.000 0.444 39 V N -0.155 119.824 119.914 0.109 0.000 2.358 39 V HA -0.300 3.821 4.120 0.002 0.000 0.246 39 V C 2.580 178.699 176.094 0.041 0.000 1.047 39 V CA 2.148 64.490 62.300 0.071 0.000 1.035 39 V CB -0.953 30.913 31.823 0.073 0.000 0.658 39 V HN 0.646 nan 8.190 nan 0.000 0.452 40 Q N -0.197 119.610 119.800 0.011 0.000 2.084 40 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 40 Q C 2.481 178.461 176.000 -0.034 0.000 0.978 40 Q CA 1.479 57.284 55.803 0.003 0.000 0.844 40 Q CB -0.241 28.490 28.738 -0.012 0.000 0.898 40 Q HN 0.591 nan 8.270 nan 0.000 0.426 41 R N 0.315 120.700 120.500 -0.193 0.000 2.115 41 R HA -0.137 4.204 4.340 0.002 0.000 0.230 41 R C 2.059 178.296 176.300 -0.105 0.000 1.111 41 R CA 1.159 57.009 56.100 -0.417 0.000 0.976 41 R CB -0.079 29.446 30.300 -1.291 0.000 0.870 41 R HN 0.188 nan 8.270 nan 0.000 0.445 42 E N 1.263 121.514 120.200 0.085 0.000 2.072 42 E HA -0.102 4.249 4.350 0.002 0.000 0.191 42 E C 1.795 178.468 176.600 0.123 0.000 0.985 42 E CA 0.996 57.537 56.400 0.234 0.000 0.801 42 E CB -0.108 29.711 29.700 0.199 0.000 0.750 42 E HN 0.220 nan 8.360 nan 0.000 0.452 43 I N 0.372 120.988 120.570 0.077 0.000 2.163 43 I HA -0.338 3.833 4.170 0.002 0.000 0.243 43 I C 2.348 178.480 176.117 0.024 0.000 1.085 43 I CA 1.165 62.504 61.300 0.066 0.000 1.347 43 I CB -0.436 37.611 38.000 0.079 0.000 1.044 43 I HN 0.193 nan 8.210 nan 0.000 0.408 44 A N 0.720 123.512 122.820 -0.046 0.000 1.873 44 A HA -0.265 4.056 4.320 0.002 0.000 0.218 44 A C 2.262 179.521 177.584 -0.541 0.000 1.193 44 A CA 1.898 53.654 52.037 -0.469 0.000 0.629 44 A CB -1.016 17.690 19.000 -0.490 0.000 0.826 44 A HN 0.387 nan 8.150 nan 0.000 0.447 45 L N 0.383 121.506 121.223 -0.167 0.000 2.013 45 L HA -0.134 4.207 4.340 0.002 0.000 0.212 45 L C 0.587 177.494 176.870 0.061 0.000 1.073 45 L CA 1.691 56.536 54.840 0.008 0.000 0.753 45 L CB -0.939 41.244 42.059 0.206 0.000 0.890 45 L HN 0.351 nan 8.230 nan 0.000 0.432 49 L N 1.675 122.887 121.223 -0.018 0.000 2.131 49 L HA -0.073 4.268 4.340 0.002 0.000 0.210 49 L C 1.124 177.909 176.870 -0.140 0.000 1.092 49 L CA 1.064 55.837 54.840 -0.112 0.000 0.759 49 L CB -0.570 41.507 42.059 0.030 0.000 0.903 49 L HN 0.151 nan 8.230 nan 0.000 0.435 53 D N 0.409 120.718 120.400 -0.152 0.000 2.348 53 D HA -0.025 4.617 4.640 0.002 0.000 0.216 53 D C -0.123 175.893 176.300 -0.475 0.000 0.970 53 D CA 0.774 54.574 54.000 -0.332 0.000 0.889 53 D CB 0.160 40.694 40.800 -0.443 0.000 0.912 53 D HN 0.192 nan 8.370 nan 0.000 0.524 54 Y N 0.666 120.944 120.300 -0.036 0.000 2.330 54 Y HA 0.160 4.712 4.550 0.002 0.000 0.336 54 Y C 1.252 177.218 175.900 0.110 0.000 1.036 54 Y CA -0.710 57.438 58.100 0.079 0.000 1.125 54 Y CB 1.396 39.963 38.460 0.177 0.000 1.194 54 Y HN -0.262 nan 8.280 nan 0.000 0.469 55 D N 0.732 121.331 120.400 0.332 0.000 2.338 55 D HA 0.052 4.693 4.640 0.002 0.000 0.208 55 D C -0.118 176.414 176.300 0.387 0.000 0.997 55 D CA 0.830 54.994 54.000 0.274 0.000 0.880 55 D CB 0.603 41.509 40.800 0.178 0.000 0.980 55 D HN 0.433 nan 8.370 nan 0.000 0.509 56 T N 1.010 115.835 114.554 0.452 0.000 2.881 56 T HA 0.398 4.750 4.350 0.002 0.000 0.290 56 T C -0.551 174.177 174.700 0.046 0.000 1.000 56 T CA -0.545 61.697 62.100 0.236 0.000 0.978 56 T CB 2.411 71.499 68.868 0.367 0.000 0.997 56 T HN -0.088 nan 8.240 nan 0.000 0.443 57 L N 3.380 124.286 121.223 -0.528 0.000 2.257 57 L HA 0.743 5.084 4.340 0.002 0.000 0.290 57 L C -0.145 176.424 176.870 -0.503 0.000 1.044 57 L CA -0.590 53.788 54.840 -0.770 0.000 0.810 57 L CB 0.384 41.594 42.059 -1.416 0.000 1.193 57 L HN 0.791 nan 8.230 nan 0.000 0.425 58 A N 5.339 127.857 122.820 -0.504 0.000 2.271 58 A HA 0.572 4.894 4.320 0.002 0.000 0.317 58 A C -1.030 176.251 177.584 -0.504 0.000 1.245 58 A CA -0.413 51.177 52.037 -0.745 0.000 0.857 58 A CB 0.249 18.382 19.000 -1.444 0.000 1.175 58 A HN 0.584 nan 8.150 nan 0.000 0.512 59 F N 1.992 121.794 119.950 -0.246 0.000 2.404 59 F HA 0.540 5.068 4.527 0.002 0.000 0.345 59 F C -0.002 175.777 175.800 -0.035 0.000 1.110 59 F CA -0.583 57.363 58.000 -0.091 0.000 1.130 59 F CB 1.665 40.593 39.000 -0.120 0.000 1.129 59 F HN 0.394 nan 8.300 nan 0.000 0.500 60 L N 4.624 126.008 121.223 0.268 0.000 2.446 60 L HA 0.450 4.791 4.340 0.002 0.000 0.268 60 L C -0.873 176.037 176.870 0.066 0.000 0.975 60 L CA -0.538 54.394 54.840 0.154 0.000 0.848 60 L CB 0.862 43.058 42.059 0.229 0.000 1.225 60 L HN 0.388 nan 8.230 nan 0.000 0.410 61 D N 2.776 123.156 120.400 -0.034 0.000 2.423 61 D HA 0.008 4.649 4.640 0.002 0.000 0.238 61 D C 0.994 177.247 176.300 -0.078 0.000 1.142 61 D CA 0.081 54.043 54.000 -0.063 0.000 0.884 61 D CB 1.123 41.861 40.800 -0.105 0.000 1.199 61 D HN 0.566 nan 8.370 nan 0.000 0.438 62 E N 1.412 121.580 120.200 -0.053 0.000 2.333 62 E HA -0.187 4.164 4.350 0.002 0.000 0.198 62 E C 0.114 176.671 176.600 -0.073 0.000 1.007 62 E CA 0.805 57.164 56.400 -0.068 0.000 0.845 62 E CB 0.219 29.885 29.700 -0.058 0.000 0.766 62 E HN 0.478 nan 8.360 nan 0.000 0.507 63 D N -0.578 119.804 120.400 -0.030 0.000 2.368 63 D HA 0.043 4.684 4.640 0.002 0.000 0.218 63 D C 0.100 176.473 176.300 0.121 0.000 1.112 63 D CA -0.261 53.772 54.000 0.056 0.000 0.834 63 D CB 0.180 41.027 40.800 0.078 0.000 0.953 63 D HN -0.141 nan 8.370 nan 0.000 0.505 64 V N 0.809 120.663 119.914 -0.100 0.000 2.384 64 V HA 0.381 4.502 4.120 0.002 0.000 0.287 64 V C -0.313 175.596 176.094 -0.308 0.000 1.020 64 V CA -0.897 61.228 62.300 -0.292 0.000 0.850 64 V CB 2.115 33.532 31.823 -0.676 0.000 0.987 64 V HN -0.047 nan 8.190 nan 0.000 0.436 65 V N 7.544 127.334 119.914 -0.206 0.000 2.349 65 V HA 0.354 4.475 4.120 0.002 0.000 0.284 65 V C -2.459 173.382 176.094 -0.423 0.000 1.014 65 V CA -2.009 60.124 62.300 -0.278 0.000 0.826 65 V CB 1.785 33.678 31.823 0.118 0.000 1.009 65 V HN 0.706 nan 8.190 nan 0.000 0.431 66 P HA 0.252 nan 4.420 nan 0.000 0.266 66 P C 0.801 177.957 177.300 -0.241 0.000 1.195 66 P CA 0.256 62.977 63.100 -0.630 0.000 0.768 66 P CB 1.061 32.364 31.700 -0.663 0.000 0.838 67 I N 0.646 121.124 120.570 -0.153 0.000 2.385 67 I HA 0.055 4.227 4.170 0.002 0.000 0.244 67 I C 1.157 177.324 176.117 0.084 0.000 1.089 67 I CA 1.143 62.412 61.300 -0.051 0.000 1.410 67 I CB 0.110 38.008 38.000 -0.171 0.000 1.117 67 I HN 0.401 nan 8.210 nan 0.000 0.429 68 E N 0.609 120.868 120.200 0.097 0.000 2.383 68 E HA 0.550 4.901 4.350 0.002 0.000 0.275 68 E C -1.475 175.217 176.600 0.154 0.000 0.918 68 E CA -0.572 55.911 56.400 0.137 0.000 0.764 68 E CB 2.655 32.410 29.700 0.092 0.000 1.252 68 E HN 0.020 nan 8.360 nan 0.000 0.449 69 I N 2.615 123.255 120.570 0.116 0.000 2.439 69 I HA 0.190 4.362 4.170 0.002 0.000 0.285 69 I C -0.904 175.124 176.117 -0.149 0.000 1.021 69 I CA -0.710 60.547 61.300 -0.073 0.000 1.091 69 I CB 1.750 39.594 38.000 -0.261 0.000 1.242 69 I HN 0.383 nan 8.210 nan 0.000 0.439 70 D N 6.367 126.670 120.400 -0.162 0.000 2.468 70 D HA 0.179 4.820 4.640 0.002 0.000 0.218 70 D C 0.724 176.929 176.300 -0.159 0.000 1.155 70 D CA -0.137 53.812 54.000 -0.086 0.000 0.924 70 D CB 0.479 41.244 40.800 -0.059 0.000 1.029 70 D HN 0.327 nan 8.370 nan 0.000 0.515 71 F N 1.234 121.169 119.950 -0.024 0.000 2.216 71 F HA -0.152 4.377 4.527 0.002 0.000 0.300 71 F C 2.482 178.234 175.800 -0.081 0.000 1.085 71 F CA 0.719 58.682 58.000 -0.062 0.000 1.326 71 F CB 0.231 39.261 39.000 0.049 0.000 1.027 71 F HN 0.330 nan 8.300 nan 0.000 0.497 72 Q N 0.514 120.390 119.800 0.126 0.000 2.167 72 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 72 Q C 2.072 178.050 176.000 -0.035 0.000 0.970 72 Q CA 1.205 57.038 55.803 0.051 0.000 0.855 72 Q CB -0.325 28.444 28.738 0.052 0.000 0.911 72 Q HN 0.453 nan 8.270 nan 0.000 0.438 73 K N -0.064 120.285 120.400 -0.086 0.000 2.097 73 K HA -0.055 4.266 4.320 0.002 0.000 0.205 73 K C 2.204 178.650 176.600 -0.256 0.000 1.050 73 K CA 0.948 57.146 56.287 -0.150 0.000 0.938 73 K CB 0.018 32.432 32.500 -0.143 0.000 0.718 73 K HN -0.030 nan 8.250 nan 0.000 0.442 74 V N 1.714 121.421 119.914 -0.345 0.000 2.255 74 V HA -0.283 3.838 4.120 0.002 0.000 0.247 74 V C 2.325 178.106 176.094 -0.523 0.000 1.051 74 V CA 2.036 63.997 62.300 -0.565 0.000 1.018 74 V CB -0.456 30.910 31.823 -0.761 0.000 0.641 74 V HN 0.409 nan 8.190 nan 0.000 0.445 75 E N 0.157 120.237 120.200 -0.201 0.000 2.085 75 E HA -0.252 4.099 4.350 0.002 0.000 0.194 75 E C 2.222 178.818 176.600 -0.007 0.000 0.994 75 E CA 1.408 57.811 56.400 0.006 0.000 0.801 75 E CB -0.266 29.497 29.700 0.104 0.000 0.743 75 E HN 0.565 nan 8.360 nan 0.000 0.453 76 A N 1.382 124.162 122.820 -0.067 0.000 1.908 76 A HA -0.216 4.105 4.320 0.002 0.000 0.218 76 A C 2.085 179.631 177.584 -0.063 0.000 1.181 76 A CA 1.593 53.599 52.037 -0.052 0.000 0.627 76 A CB -0.393 18.562 19.000 -0.075 0.000 0.818 76 A HN 0.076 nan 8.150 nan 0.000 0.445 77 K N -0.916 119.376 120.400 -0.180 0.000 2.057 77 K HA -0.092 4.229 4.320 0.002 0.000 0.207 77 K C 1.661 178.329 176.600 0.114 0.000 1.049 77 K CA 1.129 57.332 56.287 -0.141 0.000 0.931 77 K CB -0.645 31.605 32.500 -0.416 0.000 0.714 77 K HN 0.512 nan 8.250 nan 0.000 0.440 78 F N 2.225 122.222 119.950 0.078 0.000 2.134 78 F HA -0.134 4.395 4.527 0.002 0.000 0.299 78 F C 2.016 177.857 175.800 0.067 0.000 1.097 78 F CA 0.822 58.880 58.000 0.097 0.000 1.264 78 F CB -1.011 38.042 39.000 0.089 0.000 1.001 78 F HN 0.097 nan 8.300 nan 0.000 0.479 79 N N 0.458 119.298 118.700 0.233 0.000 2.223 79 N HA -0.159 4.582 4.740 0.002 0.000 0.185 79 N C 1.558 177.118 175.510 0.083 0.000 1.016 79 N CA 1.170 54.298 53.050 0.131 0.000 0.863 79 N CB -0.470 38.069 38.487 0.087 0.000 0.983 79 N HN 0.445 nan 8.380 nan 0.000 0.429 80 E N -0.657 119.591 120.200 0.079 0.000 2.427 80 E HA 0.104 4.455 4.350 0.002 0.000 0.196 80 E C 0.784 177.355 176.600 -0.049 0.000 1.028 80 E CA 0.477 56.894 56.400 0.027 0.000 0.864 80 E CB 0.144 29.875 29.700 0.051 0.000 0.813 80 E HN 0.430 nan 8.360 nan 0.000 0.514 81 G N 0.222 109.019 108.800 -0.006 0.000 2.159 81 G HA2 -0.219 3.742 3.960 0.002 0.000 0.170 81 G HA3 -0.219 3.742 3.960 0.002 0.000 0.170 81 G C -0.337 174.476 174.900 -0.145 0.000 1.007 81 G CA -0.639 44.416 45.100 -0.074 0.000 0.672 81 G HN 0.129 nan 8.290 nan 0.000 0.507 82 Y N 1.345 121.711 120.300 0.110 0.000 2.397 82 Y HA 0.363 4.914 4.550 0.002 0.000 0.335 82 Y C 1.502 177.541 175.900 0.230 0.000 1.213 82 Y CA 0.433 58.619 58.100 0.142 0.000 1.391 82 Y CB 0.675 39.201 38.460 0.110 0.000 1.293 82 Y HN 0.058 nan 8.280 nan 0.000 0.557 83 D N 0.570 121.118 120.400 0.246 0.000 2.277 83 D HA 0.080 4.721 4.640 0.002 0.000 0.209 83 D C -0.480 175.944 176.300 0.207 0.000 0.970 83 D CA 0.917 54.936 54.000 0.031 0.000 0.874 83 D CB 0.608 41.068 40.800 -0.566 0.000 0.982 83 D HN 0.151 nan 8.370 nan 0.000 0.504 84 V N 1.299 121.415 119.914 0.337 0.000 2.686 84 V HA 0.310 4.431 4.120 0.002 0.000 0.306 84 V C -0.472 175.811 176.094 0.315 0.000 1.065 84 V CA -0.821 61.721 62.300 0.403 0.000 0.894 84 V CB 3.014 35.055 31.823 0.364 0.000 1.004 84 V HN -0.265 nan 8.190 nan 0.000 0.424 85 V N 3.109 123.181 119.914 0.264 0.000 2.448 85 V HA 0.453 4.575 4.120 0.002 0.000 0.295 85 V C -0.282 175.846 176.094 0.056 0.000 1.025 85 V CA -0.426 61.879 62.300 0.008 0.000 0.859 85 V CB 1.715 33.358 31.823 -0.300 0.000 0.988 85 V HN 1.003 nan 8.190 nan 0.000 0.431 86 C N 3.905 123.140 119.300 -0.109 0.000 2.355 86 C HA 0.861 5.322 4.460 0.002 0.000 0.332 86 C C 1.010 175.760 174.990 -0.401 0.000 1.255 86 C CA -0.619 58.270 59.018 -0.215 0.000 1.792 86 C CB 0.728 28.268 27.740 -0.333 0.000 2.300 86 C HN 1.046 nan 8.230 nan 0.000 0.515 87 G N 0.655 109.127 108.800 -0.547 0.000 2.491 87 G HA2 0.609 4.570 3.960 0.002 0.000 0.327 87 G HA3 0.609 4.570 3.960 0.002 0.000 0.327 87 G C -1.678 173.049 174.900 -0.288 0.000 1.189 87 G CA -0.204 44.474 45.100 -0.703 0.000 0.956 87 G HN 0.670 nan 8.290 nan 0.000 0.491 88 Y N 0.200 120.528 120.300 0.047 0.000 2.341 88 Y HA 0.526 5.077 4.550 0.002 0.000 0.337 88 Y C -0.218 175.886 175.900 0.340 0.000 1.014 88 Y CA -0.214 57.936 58.100 0.084 0.000 1.111 88 Y CB 1.711 40.127 38.460 -0.074 0.000 1.194 88 Y HN 0.631 nan 8.280 nan 0.000 0.462 89 Y N 0.187 120.705 120.300 0.364 0.000 2.597 89 Y HA 0.543 5.094 4.550 0.002 0.000 0.340 89 Y C -1.877 174.167 175.900 0.240 0.000 1.097 89 Y CA -2.291 55.965 58.100 0.259 0.000 1.037 89 Y CB 0.763 39.231 38.460 0.013 0.000 1.305 89 Y HN 0.500 nan 8.280 nan 0.000 0.463 90 Y N 3.015 123.430 120.300 0.191 0.000 2.335 90 Y HA 0.448 4.999 4.550 0.002 0.000 0.331 90 Y C -0.036 175.933 175.900 0.114 0.000 1.094 90 Y CA -0.451 57.587 58.100 -0.103 0.000 1.253 90 Y CB 0.698 39.036 38.460 -0.203 0.000 1.203 90 Y HN 0.697 nan 8.280 nan 0.000 0.508 91 L N 6.337 127.342 121.223 -0.364 0.000 2.456 91 L HA 0.087 4.428 4.340 0.002 0.000 0.272 91 L C 1.271 178.184 176.870 0.072 0.000 1.189 91 L CA 0.046 54.826 54.840 -0.101 0.000 0.846 91 L CB 0.574 42.338 42.059 -0.492 0.000 1.111 91 L HN 0.686 nan 8.230 nan 0.000 0.475 92 K N 0.466 120.935 120.400 0.114 0.000 2.432 92 K HA -0.075 4.246 4.320 0.002 0.000 0.196 92 K C 1.713 178.290 176.600 -0.039 0.000 1.038 92 K CA 1.145 57.413 56.287 -0.031 0.000 0.986 92 K CB 0.003 32.385 32.500 -0.196 0.000 0.782 92 K HN 0.844 nan 8.250 nan 0.000 0.485 93 T N -1.018 113.493 114.554 -0.071 0.000 3.072 93 T HA 0.001 4.352 4.350 0.002 0.000 0.266 93 T C 1.010 175.674 174.700 -0.059 0.000 1.127 93 T CA 0.291 62.341 62.100 -0.083 0.000 1.107 93 T CB -0.440 68.342 68.868 -0.144 0.000 0.910 93 T HN 0.292 nan 8.240 nan 0.000 0.513 94 L N -0.999 120.204 121.223 -0.033 0.000 4.232 94 L HA -0.244 4.097 4.340 0.002 0.000 0.415 94 L C 1.612 178.490 176.870 0.013 0.000 1.168 94 L CA 0.738 55.625 54.840 0.078 0.000 0.966 94 L CB -1.701 40.409 42.059 0.084 0.000 2.052 94 L HN 0.343 nan 8.230 nan 0.000 0.887 95 R N 0.223 120.625 120.500 -0.162 0.000 2.276 95 R HA 0.348 4.689 4.340 0.002 0.000 0.196 95 R C 1.183 177.403 176.300 -0.132 0.000 0.961 95 R CA 0.710 56.745 56.100 -0.108 0.000 1.024 95 R CB 0.581 30.810 30.300 -0.118 0.000 0.940 95 R HN 0.584 nan 8.270 nan 0.000 0.480 96 G N -0.778 107.726 108.800 -0.494 0.000 2.332 96 G HA2 -0.083 3.878 3.960 0.002 0.000 0.265 96 G HA3 -0.083 3.878 3.960 0.002 0.000 0.265 96 G C -1.499 172.747 174.900 -1.091 0.000 1.329 96 G CA -0.978 43.766 45.100 -0.592 0.000 0.949 96 G HN 0.012 nan 8.290 nan 0.000 0.476 97 Y N 0.847 120.915 120.300 -0.386 0.000 2.298 97 Y HA 0.400 4.951 4.550 0.002 0.000 0.329 97 Y C 2.133 177.889 175.900 -0.241 0.000 1.293 97 Y CA 0.699 58.640 58.100 -0.265 0.000 1.388 97 Y CB 1.451 39.978 38.460 0.111 0.000 1.309 97 Y HN 0.596 nan 8.280 nan 0.000 0.544 98 S N -0.490 115.045 115.700 -0.275 0.000 2.727 98 S HA 0.107 4.578 4.470 0.002 0.000 0.226 98 S C 0.047 174.618 174.600 -0.048 0.000 0.963 98 S CA 0.193 58.121 58.200 -0.453 0.000 0.950 98 S CB -1.590 60.893 63.200 -1.195 0.000 0.779 98 S HN 0.445 nan 8.310 nan 0.000 0.532 99 V N -1.332 118.597 119.914 0.025 0.000 2.914 99 V HA 0.924 5.045 4.120 0.002 0.000 0.314 99 V C -0.977 175.155 176.094 0.063 0.000 1.084 99 V CA -1.552 60.660 62.300 -0.146 0.000 0.963 99 V CB 1.205 32.686 31.823 -0.571 0.000 1.025 99 V HN 0.415 nan 8.190 nan 0.000 0.432 100 Y N 1.470 121.643 120.300 -0.212 0.000 2.524 100 Y HA 0.868 5.419 4.550 0.002 0.000 0.347 100 Y C 0.228 176.001 175.900 -0.213 0.000 1.005 100 Y CA -1.112 56.827 58.100 -0.270 0.000 1.025 100 Y CB 1.884 39.946 38.460 -0.664 0.000 1.275 100 Y HN 0.634 nan 8.280 nan 0.000 0.460 101 R N 1.008 121.544 120.500 0.060 0.000 1.850 101 R HA 0.353 4.695 4.340 0.002 0.000 0.152 101 R C 1.372 177.715 176.300 0.071 0.000 2.001 101 R CA -0.170 55.953 56.100 0.038 0.000 1.578 101 R CB 0.016 30.335 30.300 0.031 0.000 1.261 101 R HN 0.594 nan 8.270 nan 0.000 0.478 102 K N 0.076 120.486 120.400 0.016 0.000 2.186 102 K HA 0.041 4.362 4.320 0.002 0.000 0.202 102 K C -0.029 176.513 176.600 -0.098 0.000 1.052 102 K CA 0.794 57.064 56.287 -0.029 0.000 0.965 102 K CB 0.187 32.673 32.500 -0.024 0.000 0.746 102 K HN 0.132 nan 8.250 nan 0.000 0.457 103 D N -1.878 118.469 120.400 -0.089 0.000 2.643 103 D HA 0.146 4.787 4.640 0.002 0.000 0.283 103 D C -1.446 174.779 176.300 -0.124 0.000 1.242 103 D CA -0.780 53.102 54.000 -0.196 0.000 0.863 103 D CB 0.513 41.272 40.800 -0.069 0.000 1.382 103 D HN -0.134 nan 8.370 nan 0.000 0.444 104 W N 1.633 122.963 121.300 0.049 0.000 2.343 104 W HA 0.126 4.787 4.660 0.002 0.000 0.337 104 W C 1.009 177.589 176.519 0.102 0.000 1.320 104 W CA -0.161 57.223 57.345 0.065 0.000 1.290 104 W CB 0.315 29.760 29.460 -0.025 0.000 1.206 104 W HN 0.014 nan 8.180 nan 0.000 0.565 105 E N 3.063 123.495 120.200 0.388 0.000 2.392 105 E HA -0.020 4.331 4.350 0.002 0.000 0.264 105 E C 0.924 177.780 176.600 0.426 0.000 1.024 105 E CA 0.087 56.708 56.400 0.370 0.000 0.903 105 E CB 0.791 30.729 29.700 0.397 0.000 0.963 105 E HN 0.362 nan 8.360 nan 0.000 0.432 106 K N 1.231 121.848 120.400 0.362 0.000 2.314 106 K HA 0.084 4.406 4.320 0.002 0.000 0.198 106 K C 0.209 177.104 176.600 0.492 0.000 1.045 106 K CA 0.610 57.122 56.287 0.375 0.000 0.988 106 K CB 0.548 33.190 32.500 0.237 0.000 0.783 106 K HN 0.389 nan 8.250 nan 0.000 0.484 107 E N 0.198 120.609 120.200 0.352 0.000 2.393 107 E HA 0.360 4.712 4.350 0.002 0.000 0.273 107 E C -0.367 176.138 176.600 -0.159 0.000 0.918 107 E CA -0.736 55.751 56.400 0.146 0.000 0.773 107 E CB 2.063 31.837 29.700 0.123 0.000 1.275 107 E HN -0.068 nan 8.360 nan 0.000 0.451 108 I N 2.516 122.756 120.570 -0.550 0.000 2.441 108 I HA 0.242 4.414 4.170 0.002 0.000 0.287 108 I C -0.156 175.696 176.117 -0.442 0.000 1.049 108 I CA -0.157 60.538 61.300 -1.010 0.000 1.381 108 I CB -0.038 37.286 38.000 -1.127 0.000 1.409 108 I HN 0.342 nan 8.210 nan 0.000 0.523 109 F N 3.285 122.968 119.950 -0.445 0.000 2.668 109 F HA 0.488 5.016 4.527 0.002 0.000 0.309 109 F C -1.180 174.542 175.800 -0.130 0.000 1.117 109 F CA -1.349 56.521 58.000 -0.215 0.000 0.951 109 F CB 0.896 39.814 39.000 -0.137 0.000 1.323 109 F HN 0.200 nan 8.300 nan 0.000 0.451 110 D N 1.431 121.873 120.400 0.069 0.000 2.295 110 D HA 0.554 5.195 4.640 0.002 0.000 0.248 110 D C 0.139 176.459 176.300 0.033 0.000 1.154 110 D CA 0.611 54.612 54.000 0.003 0.000 0.857 110 D CB 1.484 42.358 40.800 0.123 0.000 1.117 110 D HN 1.082 nan 8.370 nan 0.000 0.468 111 G N 1.527 110.012 108.800 -0.525 0.000 2.338 111 G HA2 0.080 4.041 3.960 0.002 0.000 0.295 111 G HA3 0.080 4.041 3.960 0.002 0.000 0.295 111 G C -1.123 173.233 174.900 -0.907 0.000 1.461 111 G CA -0.859 43.960 45.100 -0.469 0.000 0.817 111 G HN 0.342 nan 8.290 nan 0.000 0.556 112 E N -0.716 119.247 120.200 -0.395 0.000 2.384 112 E HA 0.430 4.781 4.350 0.002 0.000 0.266 112 E C 0.449 176.979 176.600 -0.116 0.000 1.012 112 E CA -0.186 56.111 56.400 -0.171 0.000 0.901 112 E CB 1.018 30.793 29.700 0.125 0.000 0.967 112 E HN 0.827 nan 8.360 nan 0.000 0.435 113 V N 1.436 121.248 119.914 -0.170 0.000 3.158 113 V HA 0.380 4.501 4.120 0.002 0.000 0.311 113 V C 0.411 176.358 176.094 -0.245 0.000 1.181 113 V CA -0.899 61.280 62.300 -0.201 0.000 1.054 113 V CB 1.892 33.508 31.823 -0.345 0.000 1.085 113 V HN 0.670 nan 8.190 nan 0.000 0.446 114 N N 0.524 119.015 118.700 -0.349 0.000 2.368 114 N HA 0.349 5.090 4.740 0.002 0.000 0.176 114 N C 0.555 175.630 175.510 -0.725 0.000 1.021 114 N CA 1.479 54.322 53.050 -0.345 0.000 0.888 114 N CB 0.840 39.246 38.487 -0.135 0.000 0.995 114 N HN 1.124 nan 8.380 nan 0.000 0.437 115 G N -0.779 107.142 108.800 -1.465 0.000 2.427 115 G HA2 0.437 4.399 3.960 0.002 0.000 0.306 115 G HA3 0.437 4.399 3.960 0.002 0.000 0.306 115 G C -1.462 172.425 174.900 -1.688 0.000 1.280 115 G CA -0.140 43.669 45.100 -2.153 0.000 0.837 115 G HN 0.339 nan 8.290 nan 0.000 0.482 116 C N -2.963 115.678 119.300 -1.099 0.000 3.316 116 C HA 0.856 5.317 4.460 0.002 0.000 0.360 116 C C 1.457 176.665 174.990 0.363 0.000 1.560 116 C CA 0.264 59.180 59.018 -0.170 0.000 1.229 116 C CB 1.242 28.867 27.740 -0.191 0.000 1.823 116 C HN 1.830 nan 8.230 nan 0.000 0.440 117 G N -0.311 108.727 108.800 0.396 0.000 3.088 117 G HA2 0.387 4.349 3.960 0.002 0.000 0.212 117 G HA3 0.387 4.349 3.960 0.002 0.000 0.212 117 G C 0.761 175.834 174.900 0.288 0.000 1.173 117 G CA 0.500 45.838 45.100 0.397 0.000 0.779 117 G HN 1.297 nan 8.290 nan 0.000 0.540 118 L N -1.463 119.938 121.223 0.297 0.000 4.232 118 L HA -0.203 4.138 4.340 0.002 0.000 0.415 118 L C 1.882 178.815 176.870 0.104 0.000 1.168 118 L CA 0.258 55.191 54.840 0.156 0.000 0.966 118 L CB -1.533 40.470 42.059 -0.094 0.000 2.052 118 L HN 0.303 nan 8.230 nan 0.000 0.887 119 G N -1.227 107.711 108.800 0.231 0.000 2.986 119 G HA2 0.203 4.164 3.960 0.002 0.000 0.213 119 G HA3 0.203 4.164 3.960 0.002 0.000 0.213 119 G C 0.143 175.200 174.900 0.261 0.000 1.156 119 G CA 0.343 45.553 45.100 0.183 0.000 0.763 119 G HN 0.231 nan 8.290 nan 0.000 0.547 120 F N 1.971 122.013 119.950 0.154 0.000 3.256 120 F HA 0.380 4.908 4.527 0.002 0.000 0.406 120 F C -1.193 174.631 175.800 0.040 0.000 1.157 120 F CA -1.009 57.041 58.000 0.083 0.000 1.278 120 F CB 0.576 39.705 39.000 0.214 0.000 2.424 120 F HN -0.128 nan 8.300 nan 0.000 0.675 121 T N 3.775 118.336 114.554 0.011 0.000 3.032 121 T HA 0.567 4.919 4.350 0.002 0.000 0.312 121 T C -1.221 173.367 174.700 -0.187 0.000 1.078 121 T CA -0.291 61.820 62.100 0.017 0.000 1.028 121 T CB 1.415 70.407 68.868 0.206 0.000 1.091 121 T HN 0.028 nan 8.240 nan 0.000 0.457 122 F N 2.631 122.639 119.950 0.097 0.000 2.444 122 F HA 0.688 5.216 4.527 0.002 0.000 0.342 122 F C 0.160 176.156 175.800 0.326 0.000 1.121 122 F CA -1.163 56.936 58.000 0.164 0.000 0.997 122 F CB 1.144 40.257 39.000 0.187 0.000 1.130 122 F HN 0.334 nan 8.300 nan 0.000 0.454 123 I N 3.665 124.393 120.570 0.262 0.000 2.466 123 I HA 0.324 4.495 4.170 0.002 0.000 0.289 123 I C -0.584 175.447 176.117 -0.143 0.000 1.026 123 I CA -1.122 60.254 61.300 0.127 0.000 1.078 123 I CB 2.116 40.163 38.000 0.078 0.000 1.249 123 I HN 0.555 nan 8.210 nan 0.000 0.429 124 K N 5.784 125.946 120.400 -0.396 0.000 2.185 124 K HA 0.358 4.679 4.320 0.002 0.000 0.271 124 K C 0.810 177.380 176.600 -0.050 0.000 1.013 124 K CA -0.573 55.412 56.287 -0.504 0.000 0.943 124 K CB 1.903 33.851 32.500 -0.920 0.000 0.998 124 K HN 0.635 nan 8.250 nan 0.000 0.468 125 R N 1.783 122.338 120.500 0.092 0.000 2.096 125 R HA -0.213 4.128 4.340 0.002 0.000 0.240 125 R C 1.600 177.986 176.300 0.143 0.000 1.139 125 R CA 2.045 58.304 56.100 0.266 0.000 0.952 125 R CB -0.107 30.349 30.300 0.260 0.000 0.854 125 R HN 0.900 nan 8.270 nan 0.000 0.436 126 E N -0.568 119.680 120.200 0.079 0.000 2.114 126 E HA -0.253 4.098 4.350 0.002 0.000 0.199 126 E C 1.719 178.379 176.600 0.100 0.000 1.008 126 E CA 1.716 58.158 56.400 0.069 0.000 0.810 126 E CB -0.224 29.510 29.700 0.056 0.000 0.739 126 E HN 0.338 nan 8.360 nan 0.000 0.456 127 F N 0.993 120.934 119.950 -0.016 0.000 2.113 127 F HA -0.122 4.406 4.527 0.002 0.000 0.297 127 F C 2.041 177.838 175.800 -0.006 0.000 1.103 127 F CA 1.125 59.120 58.000 -0.007 0.000 1.248 127 F CB -0.213 38.793 39.000 0.010 0.000 0.999 127 F HN -0.074 nan 8.300 nan 0.000 0.475 128 L N -0.086 121.154 121.223 0.029 0.000 2.201 128 L HA -0.157 4.184 4.340 0.002 0.000 0.212 128 L C 2.087 178.906 176.870 -0.085 0.000 1.105 128 L CA 1.247 56.056 54.840 -0.051 0.000 0.775 128 L CB -0.639 41.496 42.059 0.126 0.000 0.913 128 L HN 0.176 nan 8.230 nan 0.000 0.440 129 E N -0.065 120.115 120.200 -0.034 0.000 2.427 129 E HA -0.141 4.211 4.350 0.002 0.000 0.196 129 E C 1.678 178.218 176.600 -0.099 0.000 1.028 129 E CA 0.539 56.914 56.400 -0.042 0.000 0.864 129 E CB 0.226 29.922 29.700 -0.007 0.000 0.813 129 E HN 0.459 nan 8.360 nan 0.000 0.514 130 K N 0.468 120.761 120.400 -0.179 0.000 2.348 130 K HA 0.146 4.467 4.320 0.002 0.000 0.194 130 K C 1.155 177.595 176.600 -0.268 0.000 1.052 130 K CA -0.053 56.116 56.287 -0.196 0.000 1.004 130 K CB 0.364 32.749 32.500 -0.191 0.000 0.873 130 K HN 0.124 nan 8.250 nan 0.000 0.523 131 I N -0.275 120.051 120.570 -0.406 0.000 2.823 131 I HA 0.128 4.299 4.170 0.002 0.000 0.290 131 I C -0.329 175.625 176.117 -0.271 0.000 1.091 131 I CA -0.687 60.333 61.300 -0.467 0.000 1.365 131 I CB 0.538 38.070 38.000 -0.781 0.000 1.427 131 I HN -0.192 nan 8.210 nan 0.000 0.583 132 K N 4.368 124.657 120.400 -0.186 0.000 2.368 132 K HA 0.296 4.617 4.320 0.002 0.000 0.282 132 K C -0.437 176.117 176.600 -0.076 0.000 1.035 132 K CA -0.264 55.979 56.287 -0.074 0.000 0.973 132 K CB 0.689 33.194 32.500 0.008 0.000 0.957 132 K HN 0.574 nan 8.250 nan 0.000 0.474 133 R N 2.913 123.387 120.500 -0.043 0.000 2.514 133 R HA 0.344 4.685 4.340 0.002 0.000 0.301 133 R C -2.126 174.186 176.300 0.021 0.000 0.962 133 R CA -1.842 54.248 56.100 -0.018 0.000 0.882 133 R CB 1.198 31.486 30.300 -0.020 0.000 1.143 133 R HN 0.526 nan 8.270 nan 0.000 0.452 134 P HA 0.252 nan 4.420 nan 0.000 0.278 134 P C -0.505 176.841 177.300 0.076 0.000 1.238 134 P CA -0.414 62.719 63.100 0.055 0.000 0.794 134 P CB 1.386 33.124 31.700 0.064 0.000 0.955 135 A N 0.953 123.784 122.820 0.018 0.000 2.140 135 A HA 0.271 4.593 4.320 0.002 0.000 0.209 135 A C 0.210 177.761 177.584 -0.055 0.000 1.181 135 A CA 0.224 52.195 52.037 -0.110 0.000 0.824 135 A CB -0.291 18.415 19.000 -0.491 0.000 0.879 135 A HN 0.475 nan 8.150 nan 0.000 0.480 136 F N -0.322 119.790 119.950 0.270 0.000 2.467 136 F HA 0.666 5.194 4.527 0.002 0.000 0.336 136 F C -0.501 175.238 175.800 -0.103 0.000 1.123 136 F CA -1.070 57.035 58.000 0.175 0.000 0.964 136 F CB 1.944 40.990 39.000 0.077 0.000 1.136 136 F HN 0.014 nan 8.300 nan 0.000 0.447 137 L N 3.181 124.237 121.223 -0.278 0.000 2.455 137 L HA 0.925 5.266 4.340 0.002 0.000 0.264 137 L C -1.092 175.564 176.870 -0.357 0.000 0.968 137 L CA -0.440 54.097 54.840 -0.505 0.000 0.827 137 L CB 1.666 43.148 42.059 -0.963 0.000 1.317 137 L HN 0.695 nan 8.230 nan 0.000 0.407 149 G N 0.797 109.705 108.800 0.181 0.000 2.667 149 G HA2 0.218 4.179 3.960 0.002 0.000 0.250 149 G HA3 0.218 4.179 3.960 0.002 0.000 0.250 149 G C 0.778 175.838 174.900 0.267 0.000 1.212 149 G CA 0.072 45.305 45.100 0.221 0.000 0.874 149 G HN 0.824 nan 8.290 nan 0.000 0.561 150 E N 0.226 120.590 120.200 0.275 0.000 2.347 150 E HA -0.145 4.207 4.350 0.002 0.000 0.196 150 E C 1.303 178.206 176.600 0.504 0.000 1.008 150 E CA 1.492 58.103 56.400 0.352 0.000 0.852 150 E CB -0.268 29.609 29.700 0.295 0.000 0.783 150 E HN 0.601 nan 8.360 nan 0.000 0.505 151 D N 1.901 122.559 120.400 0.429 0.000 2.077 151 D HA -0.149 4.492 4.640 0.002 0.000 0.196 151 D C 2.172 178.895 176.300 0.707 0.000 0.986 151 D CA 1.232 55.565 54.000 0.555 0.000 0.829 151 D CB -0.767 40.333 40.800 0.500 0.000 0.983 151 D HN 0.175 nan 8.370 nan 0.000 0.453 152 V N 0.160 120.384 119.914 0.517 0.000 2.427 152 V HA -0.235 3.886 4.120 0.002 0.000 0.248 152 V C 2.434 178.752 176.094 0.374 0.000 1.051 152 V CA 1.544 64.091 62.300 0.413 0.000 1.048 152 V CB -0.990 30.931 31.823 0.163 0.000 0.666 152 V HN 0.164 nan 8.190 nan 0.000 0.456 153 Y N 0.520 120.966 120.300 0.243 0.000 2.097 153 Y HA -0.343 4.208 4.550 0.002 0.000 0.282 153 Y C 2.291 178.270 175.900 0.132 0.000 1.152 153 Y CA 2.173 60.364 58.100 0.151 0.000 1.136 153 Y CB -0.564 37.982 38.460 0.143 0.000 0.975 153 Y HN 0.261 nan 8.280 nan 0.000 0.498 154 F N -0.249 119.862 119.950 0.269 0.000 2.065 154 F HA -0.305 4.223 4.527 0.002 0.000 0.298 154 F C 1.784 177.525 175.800 -0.098 0.000 1.112 154 F CA 2.104 60.160 58.000 0.093 0.000 1.212 154 F CB -0.734 38.311 39.000 0.075 0.000 0.975 154 F HN 0.079 nan 8.300 nan 0.000 0.476 155 F N 0.175 120.229 119.950 0.174 0.000 2.186 155 F HA -0.131 4.397 4.527 0.002 0.000 0.299 155 F C 2.680 178.425 175.800 -0.093 0.000 1.090 155 F CA 1.507 59.520 58.000 0.021 0.000 1.307 155 F CB -1.165 37.952 39.000 0.195 0.000 1.019 155 F HN -0.117 nan 8.300 nan 0.000 0.489 156 S N -0.928 114.811 115.700 0.066 0.000 2.406 156 S HA -0.122 4.350 4.470 0.002 0.000 0.228 156 S C 2.037 176.491 174.600 -0.243 0.000 1.020 156 S CA 1.663 59.831 58.200 -0.054 0.000 0.965 156 S CB -0.440 62.734 63.200 -0.043 0.000 0.798 156 S HN 0.362 nan 8.310 nan 0.000 0.488 157 T N 0.688 114.927 114.554 -0.525 0.000 2.901 157 T HA 0.045 4.396 4.350 0.002 0.000 0.252 157 T C 1.243 175.545 174.700 -0.663 0.000 1.035 157 T CA 0.981 62.620 62.100 -0.768 0.000 1.142 157 T CB -0.208 67.788 68.868 -1.453 0.000 0.869 157 T HN 0.562 nan 8.240 nan 0.000 0.442 158 H N 0.666 119.514 119.070 -0.370 0.000 2.592 158 H HA 0.335 4.892 4.556 0.002 0.000 0.265 158 H C 0.228 175.511 175.328 -0.075 0.000 0.955 158 H CA -0.263 55.618 56.048 -0.279 0.000 1.175 158 H CB 0.164 29.635 29.762 -0.485 0.000 1.433 158 H HN 0.147 nan 8.280 nan 0.000 0.537 159 K N 1.065 121.448 120.400 -0.028 0.000 3.278 159 K HA -0.126 4.195 4.320 0.002 0.000 0.270 159 K C -2.646 173.996 176.600 0.069 0.000 0.955 159 K CA 0.094 56.406 56.287 0.041 0.000 0.723 159 K CB -1.209 31.305 32.500 0.025 0.000 1.382 159 K HN 0.410 nan 8.250 nan 0.000 0.461 160 P HA -0.018 nan 4.420 nan 0.000 0.269 160 P C -0.388 176.871 177.300 -0.068 0.000 1.209 160 P CA 0.141 63.039 63.100 -0.337 0.000 0.776 160 P CB 0.603 31.910 31.700 -0.654 0.000 0.876 161 R N 1.382 121.844 120.500 -0.063 0.000 2.351 161 R HA 0.295 4.636 4.340 0.002 0.000 0.318 161 R C -0.009 176.461 176.300 0.283 0.000 1.055 161 R CA 0.251 56.413 56.100 0.104 0.000 0.968 161 R CB -0.057 30.252 30.300 0.015 0.000 0.974 161 R HN 0.459 nan 8.270 nan 0.000 0.439 162 T N 3.098 117.827 114.554 0.292 0.000 2.824 162 T HA 0.284 4.635 4.350 0.002 0.000 0.282 162 T C -1.302 173.428 174.700 0.051 0.000 0.993 162 T CA -0.553 61.657 62.100 0.184 0.000 0.967 162 T CB 1.012 69.922 68.868 0.069 0.000 0.960 162 T HN 0.399 nan 8.240 nan 0.000 0.441 163 Y N 1.658 121.791 120.300 -0.278 0.000 2.425 163 Y HA 0.603 5.154 4.550 0.002 0.000 0.344 163 Y C -0.629 175.046 175.900 -0.375 0.000 0.969 163 Y CA -0.944 56.861 58.100 -0.490 0.000 1.052 163 Y CB 1.355 39.224 38.460 -0.985 0.000 1.215 163 Y HN 0.798 nan 8.280 nan 0.000 0.451 164 A N 6.822 129.258 122.820 -0.639 0.000 2.276 164 A HA 0.640 4.961 4.320 0.002 0.000 0.316 164 A C -1.499 175.885 177.584 -0.333 0.000 1.229 164 A CA -0.632 51.093 52.037 -0.521 0.000 0.851 164 A CB 0.185 18.761 19.000 -0.706 0.000 1.165 164 A HN 0.783 nan 8.150 nan 0.000 0.513 165 L N 3.146 124.291 121.223 -0.129 0.000 2.272 165 L HA 0.227 4.569 4.340 0.002 0.000 0.289 165 L C 1.631 178.524 176.870 0.038 0.000 1.032 165 L CA -0.322 54.510 54.840 -0.013 0.000 0.810 165 L CB 1.789 43.804 42.059 -0.074 0.000 1.205 165 L HN 0.982 nan 8.230 nan 0.000 0.422 166 S N -0.174 115.515 115.700 -0.018 0.000 2.469 166 S HA -0.165 4.306 4.470 0.002 0.000 0.238 166 S C 1.685 176.242 174.600 -0.071 0.000 0.998 166 S CA 1.041 59.162 58.200 -0.131 0.000 0.957 166 S CB -0.258 62.825 63.200 -0.195 0.000 0.764 166 S HN 0.774 nan 8.310 nan 0.000 0.514 167 S N 0.626 116.302 115.700 -0.041 0.000 2.607 167 S HA 0.283 4.754 4.470 0.002 0.000 0.224 167 S C 0.412 175.006 174.600 -0.011 0.000 0.969 167 S CA -0.354 57.826 58.200 -0.032 0.000 0.927 167 S CB -0.607 62.566 63.200 -0.045 0.000 0.772 167 S HN 0.527 nan 8.310 nan 0.000 0.533 168 L N 1.985 123.207 121.223 -0.002 0.000 2.277 168 L HA 0.528 4.869 4.340 0.002 0.000 0.284 168 L C -0.254 176.767 176.870 0.252 0.000 1.028 168 L CA -0.282 54.582 54.840 0.039 0.000 0.835 168 L CB 1.089 42.982 42.059 -0.276 0.000 1.215 168 L HN 0.087 nan 8.230 nan 0.000 0.425 169 K N 2.721 123.329 120.400 0.346 0.000 2.426 169 K HA 0.899 5.220 4.320 0.002 0.000 0.251 169 K C -1.058 175.650 176.600 0.179 0.000 0.941 169 K CA -0.663 55.797 56.287 0.289 0.000 0.808 169 K CB 2.986 35.530 32.500 0.073 0.000 1.265 169 K HN 0.546 nan 8.250 nan 0.000 0.432 170 A N 1.695 124.555 122.820 0.066 0.000 2.539 170 A HA 0.616 4.937 4.320 0.002 0.000 0.296 170 A C -1.751 175.697 177.584 -0.226 0.000 1.073 170 A CA -0.738 51.152 52.037 -0.245 0.000 0.700 170 A CB 0.592 19.310 19.000 -0.471 0.000 1.296 170 A HN 0.557 nan 8.150 nan 0.000 0.405 171 Y N 0.488 120.782 120.300 -0.010 0.000 2.301 171 Y HA 0.456 5.007 4.550 0.002 0.000 0.328 171 Y C 0.583 176.481 175.900 -0.004 0.000 1.242 171 Y CA 0.417 58.492 58.100 -0.042 0.000 1.323 171 Y CB 0.649 39.010 38.460 -0.165 0.000 1.266 171 Y HN 0.702 nan 8.280 nan 0.000 0.527 172 H N 2.918 121.993 119.070 0.008 0.000 2.792 172 H HA 0.333 4.890 4.556 0.002 0.000 0.298 172 H C -1.485 173.784 175.328 -0.097 0.000 1.042 172 H CA -1.900 54.130 56.048 -0.030 0.000 1.300 172 H CB -0.363 29.444 29.762 0.075 0.000 1.431 172 H HN 0.435 nan 8.280 nan 0.000 0.496 173 F N 4.617 124.580 119.950 0.023 0.000 2.484 173 F HA 0.092 4.620 4.527 0.002 0.000 0.360 173 F C 1.465 177.170 175.800 -0.157 0.000 1.101 173 F CA 0.089 58.050 58.000 -0.065 0.000 1.251 173 F CB 0.706 39.673 39.000 -0.056 0.000 1.132 173 F HN 0.539 nan 8.300 nan 0.000 0.570 174 I N 0.402 120.964 120.570 -0.013 0.000 2.685 174 I HA -0.044 4.127 4.170 0.002 0.000 0.251 174 I C 0.665 176.783 176.117 0.003 0.000 1.102 174 I CA 0.382 61.647 61.300 -0.059 0.000 1.442 174 I CB -0.113 37.836 38.000 -0.084 0.000 1.194 174 I HN 0.571 nan 8.210 nan 0.000 0.448 175 D N -0.200 120.233 120.400 0.053 0.000 2.658 175 D HA 0.104 4.745 4.640 0.002 0.000 0.243 175 D C 0.695 177.057 176.300 0.104 0.000 1.159 175 D CA -0.316 53.714 54.000 0.050 0.000 1.084 175 D CB 0.117 40.928 40.800 0.018 0.000 1.227 175 D HN -0.123 nan 8.370 nan 0.000 0.636 176 E N -1.266 118.957 120.200 0.038 0.000 2.418 176 E HA 0.076 4.427 4.350 0.002 0.000 0.197 176 E C 1.510 178.121 176.600 0.018 0.000 1.026 176 E CA 0.975 57.361 56.400 -0.023 0.000 0.862 176 E CB 0.119 29.789 29.700 -0.049 0.000 0.799 176 E HN 0.315 nan 8.360 nan 0.000 0.518 177 R N -1.180 119.411 120.500 0.151 0.000 2.470 177 R HA 0.316 4.658 4.340 0.002 0.000 0.210 177 R C -0.069 176.368 176.300 0.229 0.000 0.873 177 R CA -0.140 56.069 56.100 0.182 0.000 1.015 177 R CB 0.663 30.995 30.300 0.053 0.000 1.348 177 R HN 0.005 nan 8.270 nan 0.000 0.650 178 L N 1.386 122.679 121.223 0.117 0.000 2.289 178 L HA 0.616 4.957 4.340 0.002 0.000 0.285 178 L C -0.521 176.208 176.870 -0.234 0.000 1.049 178 L CA -0.702 54.102 54.840 -0.060 0.000 0.804 178 L CB 1.712 43.740 42.059 -0.052 0.000 1.195 178 L HN 0.095 nan 8.230 nan 0.000 0.428 179 A N 4.152 126.687 122.820 -0.474 0.000 2.498 179 A HA 0.713 5.034 4.320 0.002 0.000 0.298 179 A C -1.035 176.362 177.584 -0.311 0.000 1.075 179 A CA -0.632 51.018 52.037 -0.644 0.000 0.714 179 A CB 1.357 19.472 19.000 -1.474 0.000 1.299 179 A HN 0.607 nan 8.150 nan 0.000 0.407 180 L N 2.455 123.577 121.223 -0.169 0.000 2.313 180 L HA 0.345 4.687 4.340 0.002 0.000 0.282 180 L C 1.000 177.919 176.870 0.082 0.000 1.092 180 L CA -0.263 54.559 54.840 -0.030 0.000 0.831 180 L CB 1.185 43.282 42.059 0.062 0.000 1.159 180 L HN 0.884 nan 8.230 nan 0.000 0.442 181 S N 3.413 119.171 115.700 0.096 0.000 2.652 181 S HA 0.396 4.867 4.470 0.002 0.000 0.270 181 S C -1.864 172.831 174.600 0.159 0.000 1.243 181 S CA -1.299 57.037 58.200 0.227 0.000 0.999 181 S CB 1.243 64.573 63.200 0.216 0.000 0.973 181 S HN 0.397 nan 8.310 nan 0.000 0.544 182 P HA 0.024 nan 4.420 nan 0.000 0.225 182 P C 0.112 177.552 177.300 0.233 0.000 1.148 182 P CA 0.904 64.154 63.100 0.251 0.000 0.779 182 P CB -0.092 31.697 31.700 0.150 0.000 0.780 183 D N -0.420 120.048 120.400 0.113 0.000 2.336 183 D HA 0.095 4.736 4.640 0.002 0.000 0.228 183 D C 0.322 176.614 176.300 -0.014 0.000 1.120 183 D CA -0.019 54.021 54.000 0.066 0.000 0.839 183 D CB -0.168 40.655 40.800 0.038 0.000 0.932 183 D HN 0.085 nan 8.370 nan 0.000 0.509 184 R N 0.009 120.451 120.500 -0.098 0.000 3.531 184 R HA -0.148 4.193 4.340 0.002 0.000 0.280 184 R C -0.062 176.113 176.300 -0.208 0.000 1.130 184 R CA 0.767 56.670 56.100 -0.327 0.000 0.757 184 R CB -1.374 28.658 30.300 -0.448 0.000 1.218 184 R HN 0.147 nan 8.270 nan 0.000 0.454 185 K N 0.450 120.784 120.400 -0.110 0.000 2.295 185 K HA 0.431 4.752 4.320 0.002 0.000 0.239 185 K C -0.353 176.199 176.600 -0.080 0.000 0.991 185 K CA -1.186 55.051 56.287 -0.083 0.000 0.845 185 K CB 1.534 34.007 32.500 -0.044 0.000 1.197 185 K HN -0.145 nan 8.250 nan 0.000 0.441 186 L N 2.566 123.739 121.223 -0.084 0.000 2.292 186 L HA 0.374 4.716 4.340 0.002 0.000 0.284 186 L C -0.674 176.133 176.870 -0.105 0.000 1.065 186 L CA -0.333 54.447 54.840 -0.100 0.000 0.806 186 L CB 0.596 42.600 42.059 -0.092 0.000 1.175 186 L HN 0.521 nan 8.230 nan 0.000 0.431 187 I N 2.400 122.875 120.570 -0.158 0.000 2.957 187 I HA 0.647 4.818 4.170 0.002 0.000 0.310 187 I C -1.407 174.590 176.117 -0.201 0.000 1.063 187 I CA -0.849 60.343 61.300 -0.179 0.000 1.033 187 I CB 1.892 39.748 38.000 -0.240 0.000 1.230 187 I HN 0.489 nan 8.210 nan 0.000 0.447 188 L N 2.603 123.737 121.223 -0.149 0.000 2.381 188 L HA 0.635 4.976 4.340 0.002 0.000 0.274 188 L C -1.344 175.482 176.870 -0.073 0.000 0.988 188 L CA -0.488 54.297 54.840 -0.092 0.000 0.824 188 L CB 1.598 43.619 42.059 -0.062 0.000 1.263 188 L HN 0.829 nan 8.230 nan 0.000 0.410 189 Q N 3.577 123.377 119.800 -0.000 0.000 2.363 189 Q HA 0.325 4.667 4.340 0.002 0.000 0.265 189 Q C -1.115 174.883 176.000 -0.004 0.000 1.032 189 Q CA -0.087 55.721 55.803 0.007 0.000 0.746 189 Q CB 1.285 30.075 28.738 0.087 0.000 1.237 189 Q HN 0.569 nan 8.270 nan 0.000 0.475 190 N N 2.805 121.472 118.700 -0.055 0.000 2.433 190 N HA 0.188 4.929 4.740 0.002 0.000 0.270 190 N C -1.277 174.130 175.510 -0.172 0.000 1.354 190 N CA -0.149 52.850 53.050 -0.086 0.000 0.889 190 N CB 0.635 39.080 38.487 -0.070 0.000 1.285 190 N HN 0.491 nan 8.380 nan 0.000 0.503 191 D N 0.138 120.440 120.400 -0.164 0.000 2.344 191 D HA 0.100 4.741 4.640 0.002 0.000 0.244 191 D C 0.394 176.554 176.300 -0.233 0.000 1.134 191 D CA 0.205 54.057 54.000 -0.246 0.000 0.930 191 D CB 0.553 41.279 40.800 -0.123 0.000 1.175 191 D HN 0.255 nan 8.370 nan 0.000 0.437 192 H N -0.433 118.622 119.070 -0.025 0.000 2.671 192 H HA 0.304 4.862 4.556 0.002 0.000 0.372 192 H C -0.217 175.092 175.328 -0.032 0.000 1.227 192 H CA -0.197 55.832 56.048 -0.031 0.000 1.426 192 H CB 0.459 30.203 29.762 -0.030 0.000 1.480 192 H HN -0.054 nan 8.280 nan 0.000 0.611 193 V N 0.845 120.818 119.914 0.098 0.000 2.487 193 V HA 0.546 4.667 4.120 0.002 0.000 0.298 193 V C 0.043 176.149 176.094 0.019 0.000 1.028 193 V CA -0.839 61.480 62.300 0.031 0.000 0.860 193 V CB 1.334 33.157 31.823 -0.001 0.000 0.991 193 V HN 0.949 nan 8.190 nan 0.000 0.427 194 A N 4.994 127.818 122.820 0.008 0.000 2.365 194 A HA 0.914 5.235 4.320 0.002 0.000 0.318 194 A C -0.412 177.161 177.584 -0.017 0.000 1.091 194 A CA -0.772 51.260 52.037 -0.009 0.000 0.763 194 A CB 1.628 20.620 19.000 -0.013 0.000 1.248 194 A HN 0.655 nan 8.150 nan 0.000 0.442 195 R N 2.366 122.852 120.500 -0.024 0.000 2.472 195 R HA 0.496 4.837 4.340 0.002 0.000 0.294 195 R C -1.974 174.304 176.300 -0.035 0.000 1.243 195 R CA -0.330 55.754 56.100 -0.028 0.000 1.023 195 R CB 0.328 30.616 30.300 -0.020 0.000 1.157 195 R HN 0.833 nan 8.270 nan 0.000 0.530 196 I N 1.133 121.675 120.570 -0.048 0.000 2.478 196 I HA 0.454 4.626 4.170 0.002 0.000 0.287 196 I C 0.234 176.286 176.117 -0.107 0.000 1.042 196 I CA -0.502 60.764 61.300 -0.058 0.000 1.067 196 I CB 2.423 40.391 38.000 -0.054 0.000 1.233 196 I HN 0.321 nan 8.210 nan 0.000 0.431 197 K N 3.097 123.384 120.400 -0.188 0.000 2.354 197 K HA 0.282 4.603 4.320 0.002 0.000 0.194 197 K C -0.007 176.190 176.600 -0.672 0.000 1.038 197 K CA 0.160 56.200 56.287 -0.411 0.000 1.052 197 K CB 0.285 32.474 32.500 -0.519 0.000 0.861 197 K HN 0.677 nan 8.250 nan 0.000 0.535 198 H N -0.297 118.681 119.070 -0.155 0.000 2.750 198 H HA 0.065 4.622 4.556 0.002 0.000 0.239 198 H C -0.749 174.337 175.328 -0.403 0.000 1.210 198 H CA -0.365 55.462 56.048 -0.370 0.000 0.936 198 H CB 0.008 29.723 29.762 -0.079 0.000 2.074 198 H HN 0.094 nan 8.280 nan 0.000 0.622 199 H N 2.165 121.040 119.070 -0.326 0.000 3.092 199 H HA 0.118 4.675 4.556 0.002 0.000 0.263 199 H C 0.143 175.347 175.328 -0.206 0.000 1.611 199 H CA -0.031 55.903 56.048 -0.190 0.000 1.457 199 H CB -0.451 29.250 29.762 -0.101 0.000 1.731 199 H HN 0.315 nan 8.280 nan 0.000 0.532 200 H N 0.000 119.075 119.070 0.009 0.000 2.539 200 H HA 0.000 4.557 4.556 0.002 0.000 0.296 200 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 200 H CB 0.000 29.773 29.762 0.018 0.000 1.292 200 H HN 0.000 nan 8.280 nan 0.000 0.496