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 3lw7_1_B DATA FIRST_RESID 8 DATA SEQUENCE IKVILITGMP GSGKSEFAKL LKERGAKVIV MSDVVRKRYS IEAKPGERLM DATA SEQUENCE DFAKRLREIY GDGVVARLCV EELGTSNHDL VVFDGVRSLA EVEEFKRLLG DATA SEQUENCE DSVYIVAVHS PPKIRYKRMI EXXXXXXXXE ISELIRRDRE ELKLGIGEVI DATA SEQUENCE AMADYIITND SNYEEFKRRC EEVTDRVL 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.176 176.117 0.098 0.000 1.063 8 I CA 0.000 61.352 61.300 0.086 0.000 1.566 8 I CB 0.000 38.060 38.000 0.101 0.000 1.214 9 K N 3.153 123.617 120.400 0.105 0.000 2.412 9 K HA 0.622 4.943 4.320 0.003 0.000 0.281 9 K C -0.638 176.039 176.600 0.128 0.000 1.027 9 K CA -0.126 56.257 56.287 0.161 0.000 0.989 9 K CB 1.467 34.062 32.500 0.158 0.000 0.935 9 K HN 0.662 nan 8.250 nan 0.000 0.475 10 V N 5.544 125.562 119.914 0.172 0.000 2.407 10 V HA 0.335 4.457 4.120 0.003 0.000 0.291 10 V C -0.112 176.086 176.094 0.173 0.000 1.018 10 V CA -0.762 61.612 62.300 0.124 0.000 0.842 10 V CB 1.263 33.164 31.823 0.129 0.000 0.996 10 V HN 0.598 nan 8.190 nan 0.000 0.426 11 I N 6.017 126.645 120.570 0.096 0.000 2.312 11 I HA 0.420 4.591 4.170 0.003 0.000 0.290 11 I C -0.500 175.678 176.117 0.101 0.000 1.008 11 I CA -0.337 61.045 61.300 0.136 0.000 1.226 11 I CB 1.282 39.328 38.000 0.076 0.000 1.371 11 I HN 0.339 nan 8.210 nan 0.000 0.468 12 L N 7.462 128.769 121.223 0.141 0.000 2.282 12 L HA 0.558 4.900 4.340 0.003 0.000 0.288 12 L C -0.333 176.647 176.870 0.184 0.000 1.033 12 L CA -0.546 54.362 54.840 0.114 0.000 0.807 12 L CB 1.459 43.560 42.059 0.070 0.000 1.209 12 L HN 0.483 nan 8.230 nan 0.000 0.423 13 I N 2.342 123.028 120.570 0.193 0.000 2.354 13 I HA 0.380 4.552 4.170 0.003 0.000 0.292 13 I C 0.198 176.430 176.117 0.192 0.000 0.989 13 I CA -0.099 61.347 61.300 0.242 0.000 1.188 13 I CB 1.971 40.148 38.000 0.295 0.000 1.342 13 I HN 0.519 nan 8.210 nan 0.000 0.457 14 T N 3.809 118.466 114.554 0.171 0.000 2.916 14 T HA 0.900 5.252 4.350 0.003 0.000 0.292 14 T C -0.555 174.222 174.700 0.128 0.000 1.055 14 T CA -0.544 61.641 62.100 0.141 0.000 1.009 14 T CB 1.910 70.852 68.868 0.123 0.000 1.118 14 T HN 0.948 nan 8.240 nan 0.000 0.497 15 G N 2.692 111.558 108.800 0.110 0.000 2.377 15 G HA2 0.426 4.388 3.960 0.003 0.000 0.297 15 G HA3 0.426 4.388 3.960 0.003 0.000 0.297 15 G C -1.135 173.809 174.900 0.073 0.000 1.547 15 G CA -0.863 44.292 45.100 0.091 0.000 0.833 15 G HN 0.676 nan 8.290 nan 0.000 0.583 16 M N 0.417 120.048 119.600 0.051 0.000 2.198 16 M HA 0.287 4.769 4.480 0.003 0.000 0.315 16 M C -2.145 174.176 176.300 0.035 0.000 1.134 16 M CA -1.984 53.341 55.300 0.042 0.000 1.171 16 M CB -0.130 32.483 32.600 0.022 0.000 1.413 16 M HN 0.163 nan 8.290 nan 0.000 0.467 17 P HA 0.135 nan 4.420 nan 0.000 0.264 17 P C 0.667 177.989 177.300 0.037 0.000 1.193 17 P CA 0.791 63.924 63.100 0.055 0.000 0.763 17 P CB 0.234 31.980 31.700 0.077 0.000 0.810 18 G N 2.658 111.473 108.800 0.024 0.000 2.148 18 G HA2 -0.306 3.656 3.960 0.003 0.000 0.254 18 G HA3 -0.306 3.656 3.960 0.003 0.000 0.254 18 G C 1.065 175.933 174.900 -0.054 0.000 0.981 18 G CA 0.582 45.681 45.100 -0.002 0.000 0.670 18 G HN 0.588 nan 8.290 nan 0.000 0.528 19 S N -0.919 114.747 115.700 -0.055 0.000 2.461 19 S HA 0.381 4.853 4.470 0.003 0.000 0.228 19 S C 2.250 176.763 174.600 -0.145 0.000 1.005 19 S CA 1.395 59.529 58.200 -0.110 0.000 0.942 19 S CB 0.127 63.289 63.200 -0.063 0.000 0.776 19 S HN 2.352 nan 8.310 nan 0.000 0.514 20 G N 2.450 111.207 108.800 -0.071 0.000 2.131 20 G HA2 -0.328 3.634 3.960 0.003 0.000 0.223 20 G HA3 -0.328 3.634 3.960 0.003 0.000 0.223 20 G C 0.689 175.666 174.900 0.129 0.000 0.990 20 G CA 0.457 45.525 45.100 -0.053 0.000 0.671 20 G HN 0.749 nan 8.290 nan 0.000 0.521 21 K N -0.059 120.426 120.400 0.141 0.000 2.103 21 K HA -0.014 4.307 4.320 0.003 0.000 0.207 21 K C 2.132 178.888 176.600 0.261 0.000 1.048 21 K CA 1.966 58.397 56.287 0.238 0.000 0.930 21 K CB -0.352 32.257 32.500 0.181 0.000 0.716 21 K HN 0.242 nan 8.250 nan 0.000 0.444 22 S N 1.141 116.950 115.700 0.182 0.000 2.453 22 S HA -0.051 4.420 4.470 0.003 0.000 0.231 22 S C 1.474 176.182 174.600 0.180 0.000 1.005 22 S CA 1.041 59.331 58.200 0.150 0.000 0.949 22 S CB -0.054 63.207 63.200 0.102 0.000 0.774 22 S HN 0.427 nan 8.310 nan 0.000 0.510 23 E N 0.300 120.661 120.200 0.269 0.000 2.106 23 E HA -0.083 4.268 4.350 0.003 0.000 0.192 23 E C 1.608 178.417 176.600 0.348 0.000 0.984 23 E CA 0.787 57.402 56.400 0.359 0.000 0.806 23 E CB -0.134 29.893 29.700 0.545 0.000 0.750 23 E HN 0.512 nan 8.360 nan 0.000 0.458 24 F N 1.497 121.575 119.950 0.213 0.000 2.146 24 F HA -0.085 4.445 4.527 0.004 0.000 0.298 24 F C 2.102 177.915 175.800 0.021 0.000 1.096 24 F CA 1.252 59.280 58.000 0.046 0.000 1.275 24 F CB -0.529 38.511 39.000 0.067 0.000 1.008 24 F HN -0.054 nan 8.300 nan 0.000 0.480 25 A N 0.391 123.179 122.820 -0.053 0.000 1.883 25 A HA -0.261 4.061 4.320 0.003 0.000 0.217 25 A C 2.217 179.718 177.584 -0.138 0.000 1.186 25 A CA 2.085 54.022 52.037 -0.168 0.000 0.624 25 A CB -0.892 18.092 19.000 -0.026 0.000 0.822 25 A HN 0.417 nan 8.150 nan 0.000 0.444 26 K N 0.056 120.439 120.400 -0.027 0.000 2.032 26 K HA -0.083 4.239 4.320 0.003 0.000 0.209 26 K C 1.754 178.333 176.600 -0.036 0.000 1.048 26 K CA 1.745 58.029 56.287 -0.004 0.000 0.927 26 K CB -0.616 31.927 32.500 0.071 0.000 0.712 26 K HN 0.430 nan 8.250 nan 0.000 0.441 27 L N 0.326 121.525 121.223 -0.040 0.000 2.042 27 L HA -0.198 4.144 4.340 0.003 0.000 0.210 27 L C 2.409 179.189 176.870 -0.151 0.000 1.076 27 L CA 1.255 56.052 54.840 -0.071 0.000 0.749 27 L CB -0.385 41.633 42.059 -0.068 0.000 0.893 27 L HN 0.228 nan 8.230 nan 0.000 0.432 28 L N -0.558 120.504 121.223 -0.270 0.000 2.072 28 L HA -0.208 4.134 4.340 0.003 0.000 0.205 28 L C 2.655 179.416 176.870 -0.182 0.000 1.079 28 L CA 1.138 55.809 54.840 -0.282 0.000 0.752 28 L CB -0.432 41.365 42.059 -0.437 0.000 0.906 28 L HN 0.196 nan 8.230 nan 0.000 0.436 29 K N 0.499 120.806 120.400 -0.155 0.000 2.074 29 K HA -0.239 4.083 4.320 0.003 0.000 0.209 29 K C 1.909 178.462 176.600 -0.078 0.000 1.048 29 K CA 1.727 57.951 56.287 -0.105 0.000 0.926 29 K CB 0.011 32.462 32.500 -0.080 0.000 0.713 29 K HN 0.321 nan 8.250 nan 0.000 0.444 30 E N -0.360 119.799 120.200 -0.068 0.000 2.274 30 E HA -0.132 4.220 4.350 0.003 0.000 0.194 30 E C 1.978 178.547 176.600 -0.051 0.000 0.996 30 E CA 0.628 57.001 56.400 -0.046 0.000 0.840 30 E CB 0.130 29.815 29.700 -0.024 0.000 0.772 30 E HN 0.275 nan 8.360 nan 0.000 0.491 31 R N -0.772 119.686 120.500 -0.071 0.000 2.193 31 R HA -0.002 4.340 4.340 0.003 0.000 0.213 31 R C 1.320 177.581 176.300 -0.065 0.000 1.055 31 R CA 0.769 56.828 56.100 -0.069 0.000 0.995 31 R CB 0.411 30.659 30.300 -0.087 0.000 0.893 31 R HN 0.251 nan 8.270 nan 0.000 0.459 32 G N -0.783 107.975 108.800 -0.070 0.000 2.227 32 G HA2 -0.172 3.789 3.960 0.003 0.000 0.168 32 G HA3 -0.172 3.789 3.960 0.003 0.000 0.168 32 G C 0.031 174.885 174.900 -0.076 0.000 1.006 32 G CA -0.254 44.808 45.100 -0.063 0.000 0.684 32 G HN 0.438 nan 8.290 nan 0.000 0.489 33 A N 0.206 122.967 122.820 -0.098 0.000 2.425 33 A HA 0.646 4.968 4.320 0.003 0.000 0.249 33 A C 0.566 178.077 177.584 -0.121 0.000 1.084 33 A CA 0.555 52.522 52.037 -0.117 0.000 0.781 33 A CB 0.498 19.407 19.000 -0.153 0.000 1.019 33 A HN 0.747 nan 8.150 nan 0.000 0.490 34 K N 2.127 122.450 120.400 -0.128 0.000 2.363 34 K HA 0.360 4.682 4.320 0.003 0.000 0.289 34 K C -1.065 175.416 176.600 -0.198 0.000 1.063 34 K CA 0.351 56.554 56.287 -0.140 0.000 0.967 34 K CB 0.020 32.440 32.500 -0.134 0.000 0.987 34 K HN 0.310 nan 8.250 nan 0.000 0.473 35 V N 7.129 126.942 119.914 -0.168 0.000 2.384 35 V HA 0.404 4.526 4.120 0.003 0.000 0.287 35 V C -0.013 175.997 176.094 -0.139 0.000 1.020 35 V CA -0.754 61.436 62.300 -0.183 0.000 0.850 35 V CB 1.222 32.964 31.823 -0.136 0.000 0.987 35 V HN 0.686 nan 8.190 nan 0.000 0.436 36 I N 5.206 125.670 120.570 -0.176 0.000 2.321 36 I HA 0.346 4.517 4.170 0.003 0.000 0.291 36 I C -0.272 175.902 176.117 0.097 0.000 0.998 36 I CA -0.656 60.633 61.300 -0.018 0.000 1.227 36 I CB 1.890 39.910 38.000 0.033 0.000 1.368 36 I HN 0.296 nan 8.210 nan 0.000 0.466 37 V N 7.572 127.544 119.914 0.096 0.000 2.408 37 V HA 0.140 4.262 4.120 0.003 0.000 0.267 37 V C 1.160 177.346 176.094 0.153 0.000 1.047 37 V CA -0.236 62.131 62.300 0.112 0.000 0.937 37 V CB 1.131 32.998 31.823 0.073 0.000 0.999 37 V HN 0.825 nan 8.190 nan 0.000 0.472 38 M N 2.883 122.594 119.600 0.185 0.000 2.117 38 M HA -0.146 4.336 4.480 0.003 0.000 0.262 38 M C 2.318 178.701 176.300 0.139 0.000 1.065 38 M CA 2.128 57.541 55.300 0.189 0.000 1.114 38 M CB -0.350 32.372 32.600 0.203 0.000 1.361 38 M HN 0.881 nan 8.290 nan 0.000 0.408 39 S N -0.116 115.654 115.700 0.118 0.000 2.402 39 S HA -0.147 4.324 4.470 0.003 0.000 0.229 39 S C 1.343 175.996 174.600 0.089 0.000 1.021 39 S CA 1.303 59.563 58.200 0.100 0.000 0.974 39 S CB -0.529 62.719 63.200 0.080 0.000 0.800 39 S HN 0.370 nan 8.310 nan 0.000 0.484 40 D N 1.645 122.094 120.400 0.082 0.000 2.144 40 D HA -0.026 4.615 4.640 0.003 0.000 0.199 40 D C 2.063 178.414 176.300 0.085 0.000 0.984 40 D CA 0.957 54.997 54.000 0.068 0.000 0.834 40 D CB -0.470 40.365 40.800 0.058 0.000 0.955 40 D HN 0.356 nan 8.370 nan 0.000 0.465 41 V N 0.561 120.539 119.914 0.108 0.000 2.427 41 V HA -0.168 3.953 4.120 0.003 0.000 0.248 41 V C 2.603 178.775 176.094 0.131 0.000 1.051 41 V CA 0.824 63.192 62.300 0.113 0.000 1.048 41 V CB -0.282 31.617 31.823 0.127 0.000 0.666 41 V HN 0.056 nan 8.190 nan 0.000 0.456 42 V N 0.092 120.096 119.914 0.151 0.000 2.343 42 V HA -0.249 3.872 4.120 0.003 0.000 0.247 42 V C 2.574 178.832 176.094 0.273 0.000 1.051 42 V CA 2.009 64.447 62.300 0.230 0.000 1.036 42 V CB -0.788 31.167 31.823 0.221 0.000 0.654 42 V HN 0.482 nan 8.190 nan 0.000 0.451 43 R N 0.086 120.678 120.500 0.153 0.000 2.096 43 R HA -0.153 4.188 4.340 0.003 0.000 0.235 43 R C 2.383 178.749 176.300 0.110 0.000 1.127 43 R CA 1.337 57.485 56.100 0.081 0.000 0.968 43 R CB -0.330 29.962 30.300 -0.015 0.000 0.861 43 R HN 0.513 nan 8.270 nan 0.000 0.440 44 K N 0.006 120.469 120.400 0.105 0.000 2.057 44 K HA -0.092 4.229 4.320 0.003 0.000 0.207 44 K C 2.220 178.887 176.600 0.110 0.000 1.049 44 K CA 0.833 57.173 56.287 0.089 0.000 0.931 44 K CB -0.059 32.485 32.500 0.073 0.000 0.714 44 K HN -0.003 nan 8.250 nan 0.000 0.440 45 R N 0.352 120.952 120.500 0.168 0.000 2.092 45 R HA -0.118 4.224 4.340 0.003 0.000 0.231 45 R C 2.110 178.513 176.300 0.171 0.000 1.119 45 R CA 1.254 57.486 56.100 0.220 0.000 0.970 45 R CB -0.639 29.864 30.300 0.338 0.000 0.864 45 R HN 0.347 nan 8.270 nan 0.000 0.440 46 Y N 1.482 121.719 120.300 -0.105 0.000 2.151 46 Y HA -0.312 4.240 4.550 0.003 0.000 0.284 46 Y C 2.445 178.112 175.900 -0.389 0.000 1.166 46 Y CA 2.371 60.051 58.100 -0.700 0.000 1.163 46 Y CB -0.218 37.928 38.460 -0.524 0.000 0.974 46 Y HN 0.176 nan 8.280 nan 0.000 0.511 47 S N -0.046 115.695 115.700 0.068 0.000 2.474 47 S HA -0.153 4.318 4.470 0.003 0.000 0.235 47 S C 1.592 176.170 174.600 -0.037 0.000 0.997 47 S CA 1.154 59.379 58.200 0.042 0.000 0.949 47 S CB -1.061 62.181 63.200 0.070 0.000 0.766 47 S HN 0.714 nan 8.310 nan 0.000 0.517 48 I N -2.939 117.609 120.570 -0.036 0.000 4.070 48 I HA 0.470 4.642 4.170 0.003 0.000 0.328 48 I C 1.761 177.868 176.117 -0.017 0.000 1.298 48 I CA 0.166 61.456 61.300 -0.016 0.000 1.173 48 I CB 0.204 38.216 38.000 0.021 0.000 1.051 48 I HN 0.145 nan 8.210 nan 0.000 0.409 49 E N 1.524 121.693 120.200 -0.051 0.000 2.536 49 E HA 0.416 4.768 4.350 0.003 0.000 0.220 49 E C 0.945 177.517 176.600 -0.046 0.000 0.876 49 E CA -0.065 56.368 56.400 0.055 0.000 1.190 49 E CB 0.803 30.681 29.700 0.297 0.000 1.191 49 E HN 0.500 nan 8.360 nan 0.000 0.557 50 A N 1.578 124.083 122.820 -0.524 0.000 2.407 50 A HA 0.237 4.559 4.320 0.003 0.000 0.248 50 A C -0.176 177.165 177.584 -0.405 0.000 1.082 50 A CA -0.034 51.533 52.037 -0.783 0.000 0.785 50 A CB 0.338 18.084 19.000 -2.091 0.000 1.020 50 A HN 0.067 nan 8.150 nan 0.000 0.489 51 K N 2.112 122.377 120.400 -0.226 0.000 2.355 51 K HA 0.250 4.572 4.320 0.003 0.000 0.270 51 K C -2.304 174.212 176.600 -0.140 0.000 1.003 51 K CA -1.107 55.107 56.287 -0.123 0.000 0.957 51 K CB 0.212 32.690 32.500 -0.037 0.000 0.939 51 K HN 0.496 nan 8.250 nan 0.000 0.482 52 P HA -0.036 nan 4.420 nan 0.000 0.262 52 P C 0.403 177.709 177.300 0.009 0.000 1.199 52 P CA 0.557 63.638 63.100 -0.032 0.000 0.763 52 P CB 0.574 32.265 31.700 -0.016 0.000 0.790 53 G N 2.096 110.930 108.800 0.057 0.000 2.179 53 G HA2 -0.276 3.686 3.960 0.003 0.000 0.260 53 G HA3 -0.276 3.686 3.960 0.003 0.000 0.260 53 G C 0.166 175.133 174.900 0.112 0.000 0.977 53 G CA 0.056 45.206 45.100 0.083 0.000 0.641 53 G HN 0.650 nan 8.290 nan 0.000 0.533 54 E N 0.541 120.813 120.200 0.120 0.000 2.415 54 E HA 0.311 4.663 4.350 0.003 0.000 0.263 54 E C 0.990 177.743 176.600 0.255 0.000 0.995 54 E CA -0.600 55.887 56.400 0.145 0.000 0.915 54 E CB 0.308 30.050 29.700 0.070 0.000 0.951 54 E HN 0.414 nan 8.360 nan 0.000 0.449 55 R N 4.050 124.661 120.500 0.184 0.000 2.623 55 R HA -0.039 4.303 4.340 0.003 0.000 0.271 55 R C 1.419 177.869 176.300 0.249 0.000 1.043 55 R CA -0.206 55.993 56.100 0.165 0.000 1.083 55 R CB 0.433 30.800 30.300 0.110 0.000 0.974 55 R HN 0.703 nan 8.270 nan 0.000 0.436 56 L N 3.595 124.925 121.223 0.177 0.000 2.017 56 L HA -0.212 4.130 4.340 0.003 0.000 0.208 56 L C 1.974 178.991 176.870 0.246 0.000 1.073 56 L CA 1.791 56.757 54.840 0.209 0.000 0.745 56 L CB -0.227 41.859 42.059 0.044 0.000 0.894 56 L HN 0.835 nan 8.230 nan 0.000 0.432 57 M N 0.243 119.935 119.600 0.153 0.000 2.159 57 M HA -0.217 4.264 4.480 0.003 0.000 0.263 57 M C 1.608 177.984 176.300 0.127 0.000 1.063 57 M CA 1.741 57.114 55.300 0.122 0.000 1.110 57 M CB -0.597 32.052 32.600 0.081 0.000 1.374 57 M HN 0.170 nan 8.290 nan 0.000 0.411 58 D N -0.774 119.715 120.400 0.147 0.000 2.117 58 D HA -0.169 4.473 4.640 0.003 0.000 0.197 58 D C 1.869 178.270 176.300 0.169 0.000 0.987 58 D CA 1.359 55.438 54.000 0.133 0.000 0.829 58 D CB -0.491 40.386 40.800 0.128 0.000 0.961 58 D HN 0.504 nan 8.370 nan 0.000 0.460 59 F N 1.504 121.517 119.950 0.105 0.000 2.146 59 F HA -0.121 4.408 4.527 0.003 0.000 0.298 59 F C 2.209 178.068 175.800 0.097 0.000 1.096 59 F CA 1.420 59.481 58.000 0.103 0.000 1.275 59 F CB 0.067 39.178 39.000 0.186 0.000 1.008 59 F HN -0.076 nan 8.300 nan 0.000 0.480 60 A N 0.437 123.286 122.820 0.048 0.000 1.933 60 A HA -0.209 4.113 4.320 0.003 0.000 0.218 60 A C 2.178 179.704 177.584 -0.097 0.000 1.175 60 A CA 1.890 53.894 52.037 -0.056 0.000 0.628 60 A CB -0.630 18.412 19.000 0.070 0.000 0.814 60 A HN 0.479 nan 8.150 nan 0.000 0.444 61 K N -1.041 119.333 120.400 -0.043 0.000 2.103 61 K HA -0.068 4.254 4.320 0.003 0.000 0.204 61 K C 2.333 178.884 176.600 -0.083 0.000 1.052 61 K CA 1.266 57.527 56.287 -0.042 0.000 0.945 61 K CB -0.100 32.396 32.500 -0.005 0.000 0.722 61 K HN 0.432 nan 8.250 nan 0.000 0.443 62 R N 1.053 121.482 120.500 -0.118 0.000 2.090 62 R HA 0.009 4.350 4.340 0.003 0.000 0.228 62 R C 2.181 178.365 176.300 -0.194 0.000 1.110 62 R CA 0.709 56.730 56.100 -0.132 0.000 0.973 62 R CB -0.085 30.163 30.300 -0.087 0.000 0.869 62 R HN 0.112 nan 8.270 nan 0.000 0.440 63 L N 0.285 121.317 121.223 -0.318 0.000 2.042 63 L HA -0.214 4.127 4.340 0.003 0.000 0.210 63 L C 2.532 179.381 176.870 -0.035 0.000 1.076 63 L CA 1.613 56.344 54.840 -0.181 0.000 0.749 63 L CB -0.315 41.556 42.059 -0.314 0.000 0.893 63 L HN 0.254 nan 8.230 nan 0.000 0.432 64 R N -0.256 120.198 120.500 -0.076 0.000 2.096 64 R HA -0.177 4.164 4.340 0.003 0.000 0.235 64 R C 2.117 178.384 176.300 -0.056 0.000 1.127 64 R CA 1.318 57.393 56.100 -0.042 0.000 0.968 64 R CB -0.224 30.051 30.300 -0.042 0.000 0.861 64 R HN 0.438 nan 8.270 nan 0.000 0.440 65 E N 0.538 120.688 120.200 -0.083 0.000 2.051 65 E HA -0.172 4.180 4.350 0.003 0.000 0.192 65 E C 1.946 178.458 176.600 -0.147 0.000 0.991 65 E CA 1.226 57.569 56.400 -0.095 0.000 0.799 65 E CB -0.036 29.610 29.700 -0.091 0.000 0.748 65 E HN 0.325 nan 8.360 nan 0.000 0.449 66 I N -0.653 119.774 120.570 -0.238 0.000 2.233 66 I HA -0.211 3.961 4.170 0.003 0.000 0.243 66 I C 1.278 177.090 176.117 -0.509 0.000 1.093 66 I CA 1.080 62.101 61.300 -0.465 0.000 1.380 66 I CB 0.049 37.578 38.000 -0.784 0.000 1.067 66 I HN 0.127 nan 8.210 nan 0.000 0.413 67 Y N 0.590 120.847 120.300 -0.071 0.000 2.481 67 Y HA 0.480 5.031 4.550 0.003 0.000 0.247 67 Y C 1.029 176.889 175.900 -0.066 0.000 1.151 67 Y CA -0.008 58.053 58.100 -0.065 0.000 1.238 67 Y CB 0.235 38.652 38.460 -0.071 0.000 1.179 67 Y HN 0.166 nan 8.280 nan 0.000 0.524 68 G N 0.413 109.233 108.800 0.034 0.000 2.699 68 G HA2 -0.230 3.731 3.960 0.003 0.000 0.686 68 G HA3 -0.230 3.731 3.960 0.003 0.000 0.686 68 G C -0.177 174.719 174.900 -0.006 0.000 1.301 68 G CA -0.313 44.788 45.100 0.003 0.000 0.816 68 G HN 0.128 nan 8.290 nan 0.000 0.595 69 D N 0.186 120.572 120.400 -0.022 0.000 2.350 69 D HA 0.011 4.652 4.640 0.003 0.000 0.216 69 D C 2.265 178.536 176.300 -0.049 0.000 0.968 69 D CA 1.655 55.637 54.000 -0.030 0.000 0.894 69 D CB -0.274 40.511 40.800 -0.024 0.000 0.909 69 D HN 0.825 nan 8.370 nan 0.000 0.520 70 G N 0.098 108.859 108.800 -0.065 0.000 3.042 70 G HA2 0.050 4.012 3.960 0.003 0.000 0.212 70 G HA3 0.050 4.012 3.960 0.003 0.000 0.212 70 G C 1.715 176.526 174.900 -0.148 0.000 1.166 70 G CA 0.181 45.210 45.100 -0.119 0.000 0.767 70 G HN 0.225 nan 8.290 nan 0.000 0.546 71 V N 0.486 120.344 119.914 -0.093 0.000 2.282 71 V HA -0.246 3.875 4.120 0.003 0.000 0.249 71 V C 2.763 178.767 176.094 -0.150 0.000 1.057 71 V CA 1.798 64.033 62.300 -0.107 0.000 1.032 71 V CB -1.181 30.608 31.823 -0.055 0.000 0.645 71 V HN 0.176 nan 8.190 nan 0.000 0.447 72 V N 0.815 120.652 119.914 -0.127 0.000 2.407 72 V HA -0.198 3.924 4.120 0.003 0.000 0.248 72 V C 2.919 178.896 176.094 -0.194 0.000 1.055 72 V CA 1.991 64.229 62.300 -0.104 0.000 1.049 72 V CB -1.324 30.480 31.823 -0.032 0.000 0.662 72 V HN 0.598 nan 8.190 nan 0.000 0.455 73 A N 0.022 122.610 122.820 -0.386 0.000 1.902 73 A HA -0.232 4.089 4.320 0.003 0.000 0.217 73 A C 2.378 179.591 177.584 -0.617 0.000 1.181 73 A CA 1.917 53.437 52.037 -0.863 0.000 0.623 73 A CB -0.498 17.668 19.000 -1.391 0.000 0.818 73 A HN 0.463 nan 8.150 nan 0.000 0.443 74 R N -0.567 119.699 120.500 -0.390 0.000 2.091 74 R HA -0.047 4.294 4.340 0.003 0.000 0.238 74 R C 2.041 178.248 176.300 -0.156 0.000 1.136 74 R CA 1.532 57.489 56.100 -0.238 0.000 0.959 74 R CB -0.473 29.717 30.300 -0.183 0.000 0.856 74 R HN 0.549 nan 8.270 nan 0.000 0.437 75 L N -0.687 120.450 121.223 -0.142 0.000 2.083 75 L HA -0.252 4.090 4.340 0.003 0.000 0.209 75 L C 2.372 179.239 176.870 -0.005 0.000 1.083 75 L CA 0.940 55.737 54.840 -0.072 0.000 0.752 75 L CB -0.331 41.694 42.059 -0.057 0.000 0.899 75 L HN 0.383 nan 8.230 nan 0.000 0.433 76 C N -1.316 117.979 119.300 -0.007 0.000 2.457 76 C HA -0.068 4.394 4.460 0.003 0.000 0.278 76 C C 2.787 177.907 174.990 0.217 0.000 1.309 76 C CA 0.144 59.245 59.018 0.138 0.000 1.735 76 C CB -0.300 27.517 27.740 0.128 0.000 1.992 76 C HN 0.325 nan 8.230 nan 0.000 0.493 77 V N 0.976 120.941 119.914 0.086 0.000 2.358 77 V HA -0.211 3.911 4.120 0.003 0.000 0.246 77 V C 2.319 178.476 176.094 0.105 0.000 1.047 77 V CA 1.936 64.321 62.300 0.142 0.000 1.035 77 V CB -0.719 31.137 31.823 0.054 0.000 0.658 77 V HN 0.593 nan 8.190 nan 0.000 0.452 78 E N -0.080 120.148 120.200 0.046 0.000 2.110 78 E HA -0.287 4.065 4.350 0.003 0.000 0.193 78 E C 2.193 178.826 176.600 0.054 0.000 0.988 78 E CA 1.415 57.835 56.400 0.033 0.000 0.804 78 E CB -0.082 29.618 29.700 -0.000 0.000 0.745 78 E HN 0.690 nan 8.360 nan 0.000 0.458 79 E N 1.211 121.460 120.200 0.082 0.000 2.110 79 E HA -0.157 4.195 4.350 0.003 0.000 0.193 79 E C 1.982 178.639 176.600 0.096 0.000 0.988 79 E CA 0.693 57.148 56.400 0.092 0.000 0.804 79 E CB -0.177 29.597 29.700 0.124 0.000 0.745 79 E HN 0.192 nan 8.360 nan 0.000 0.458 80 L N -0.344 120.965 121.223 0.143 0.000 2.046 80 L HA -0.020 4.321 4.340 0.003 0.000 0.208 80 L C 0.982 177.880 176.870 0.046 0.000 1.077 80 L CA 1.206 56.113 54.840 0.111 0.000 0.747 80 L CB -0.676 41.498 42.059 0.191 0.000 0.896 80 L HN 0.472 nan 8.230 nan 0.000 0.432 81 G N -1.759 107.068 108.800 0.046 0.000 2.690 81 G HA2 -0.257 3.704 3.960 0.003 0.000 0.686 81 G HA3 -0.257 3.704 3.960 0.003 0.000 0.686 81 G C 0.451 175.349 174.900 -0.004 0.000 1.277 81 G CA -0.080 45.027 45.100 0.012 0.000 0.799 81 G HN 0.293 nan 8.290 nan 0.000 0.613 82 T N -2.156 112.393 114.554 -0.008 0.000 3.055 82 T HA 0.206 4.557 4.350 0.003 0.000 0.265 82 T C 2.268 176.912 174.700 -0.093 0.000 1.111 82 T CA 1.939 64.037 62.100 -0.003 0.000 1.118 82 T CB 0.234 69.119 68.868 0.029 0.000 0.909 82 T HN 1.440 nan 8.240 nan 0.000 0.501 83 S N 1.196 116.817 115.700 -0.133 0.000 2.593 83 S HA 0.172 4.644 4.470 0.003 0.000 0.217 83 S C 0.505 174.853 174.600 -0.420 0.000 0.966 83 S CA -0.589 57.487 58.200 -0.206 0.000 0.914 83 S CB -0.751 62.397 63.200 -0.087 0.000 0.776 83 S HN 0.697 nan 8.310 nan 0.000 0.523 84 N N 0.224 118.670 118.700 -0.424 0.000 2.425 84 N HA 0.231 4.973 4.740 0.003 0.000 0.268 84 N C -0.161 175.094 175.510 -0.424 0.000 0.991 84 N CA -0.432 52.411 53.050 -0.346 0.000 0.931 84 N CB 0.444 38.850 38.487 -0.136 0.000 1.130 84 N HN 0.157 nan 8.380 nan 0.000 0.493 85 H N 1.098 120.180 119.070 0.020 0.000 2.785 85 H HA 0.230 4.788 4.556 0.003 0.000 0.268 85 H C -0.661 174.675 175.328 0.014 0.000 1.153 85 H CA -0.342 55.719 56.048 0.022 0.000 1.111 85 H CB 0.245 30.020 29.762 0.021 0.000 1.633 85 H HN 0.575 nan 8.280 nan 0.000 0.576 86 D N 0.904 121.345 120.400 0.068 0.000 2.354 86 D HA 0.058 4.699 4.640 0.003 0.000 0.247 86 D C 0.774 177.081 176.300 0.012 0.000 1.138 86 D CA -0.666 53.352 54.000 0.030 0.000 0.958 86 D CB 1.835 42.631 40.800 -0.007 0.000 1.144 86 D HN 0.092 nan 8.370 nan 0.000 0.458 87 L N 0.860 122.081 121.223 -0.003 0.000 2.593 87 L HA 0.014 4.355 4.340 0.003 0.000 0.287 87 L C -0.484 176.335 176.870 -0.085 0.000 1.243 87 L CA 0.481 55.306 54.840 -0.026 0.000 0.890 87 L CB 0.338 42.374 42.059 -0.038 0.000 1.134 87 L HN 0.074 nan 8.230 nan 0.000 0.502 88 V N 5.843 125.682 119.914 -0.124 0.000 2.841 88 V HA 0.602 4.723 4.120 0.003 0.000 0.310 88 V C -0.919 174.950 176.094 -0.376 0.000 1.090 88 V CA -0.523 61.602 62.300 -0.292 0.000 0.930 88 V CB 2.452 34.050 31.823 -0.375 0.000 1.014 88 V HN 0.524 nan 8.190 nan 0.000 0.425 89 V N 6.378 126.001 119.914 -0.484 0.000 2.495 89 V HA 0.583 4.704 4.120 0.003 0.000 0.298 89 V C -0.973 174.783 176.094 -0.564 0.000 1.031 89 V CA -0.450 61.619 62.300 -0.385 0.000 0.871 89 V CB 1.590 33.257 31.823 -0.261 0.000 0.988 89 V HN 0.713 nan 8.190 nan 0.000 0.432 90 F N 2.438 122.307 119.950 -0.136 0.000 2.427 90 F HA 0.425 4.953 4.527 0.002 0.000 0.348 90 F C 0.165 175.946 175.800 -0.032 0.000 1.125 90 F CA -0.859 57.074 58.000 -0.112 0.000 0.989 90 F CB 1.390 40.212 39.000 -0.297 0.000 1.165 90 F HN 0.459 nan 8.300 nan 0.000 0.442 91 D N 2.610 123.110 120.400 0.166 0.000 2.347 91 D HA 0.461 5.103 4.640 0.003 0.000 0.235 91 D C 0.661 177.062 176.300 0.169 0.000 1.149 91 D CA 0.145 54.229 54.000 0.140 0.000 0.850 91 D CB 0.882 41.734 40.800 0.087 0.000 1.061 91 D HN 0.834 nan 8.370 nan 0.000 0.487 92 G N 2.892 111.794 108.800 0.169 0.000 2.337 92 G HA2 -0.140 3.822 3.960 0.003 0.000 0.134 92 G HA3 -0.140 3.822 3.960 0.003 0.000 0.134 92 G C -0.024 174.972 174.900 0.160 0.000 1.052 92 G CA -0.223 44.968 45.100 0.153 0.000 0.737 92 G HN 0.519 nan 8.290 nan 0.000 0.485 93 V N 0.007 120.026 119.914 0.174 0.000 2.599 93 V HA 0.291 4.413 4.120 0.003 0.000 0.300 93 V C 1.643 177.816 176.094 0.131 0.000 1.034 93 V CA 0.624 63.031 62.300 0.179 0.000 1.115 93 V CB 1.296 33.237 31.823 0.196 0.000 0.934 93 V HN 0.427 nan 8.190 nan 0.000 0.485 94 R N 1.967 122.532 120.500 0.109 0.000 2.307 94 R HA 0.223 4.564 4.340 0.003 0.000 0.200 94 R C 0.402 176.740 176.300 0.064 0.000 0.893 94 R CA 0.646 56.794 56.100 0.080 0.000 1.042 94 R CB 0.576 30.915 30.300 0.066 0.000 1.059 94 R HN 0.943 nan 8.270 nan 0.000 0.530 95 S N -2.403 113.336 115.700 0.064 0.000 2.587 95 S HA 0.247 4.718 4.470 0.003 0.000 0.269 95 S C 0.412 175.041 174.600 0.048 0.000 1.154 95 S CA -0.858 57.369 58.200 0.045 0.000 0.824 95 S CB 0.550 63.764 63.200 0.023 0.000 1.118 95 S HN -0.020 nan 8.310 nan 0.000 0.462 96 L N 1.142 122.386 121.223 0.035 0.000 2.141 96 L HA 0.015 4.357 4.340 0.003 0.000 0.209 96 L C 2.978 179.858 176.870 0.017 0.000 1.094 96 L CA 1.601 56.460 54.840 0.032 0.000 0.763 96 L CB -0.888 41.185 42.059 0.022 0.000 0.908 96 L HN 0.960 nan 8.230 nan 0.000 0.437 97 A N -0.033 122.787 122.820 -0.000 0.000 1.933 97 A HA -0.233 4.089 4.320 0.003 0.000 0.218 97 A C 2.156 179.707 177.584 -0.056 0.000 1.175 97 A CA 1.676 53.698 52.037 -0.025 0.000 0.628 97 A CB -0.347 18.635 19.000 -0.029 0.000 0.814 97 A HN 0.436 nan 8.150 nan 0.000 0.444 98 E N -0.505 119.667 120.200 -0.047 0.000 2.047 98 E HA -0.111 4.241 4.350 0.003 0.000 0.191 98 E C 2.012 178.591 176.600 -0.035 0.000 0.987 98 E CA 1.231 57.564 56.400 -0.112 0.000 0.799 98 E CB -0.238 29.444 29.700 -0.030 0.000 0.752 98 E HN 0.378 nan 8.360 nan 0.000 0.449 99 V N 1.407 121.386 119.914 0.109 0.000 2.287 99 V HA -0.322 3.800 4.120 0.003 0.000 0.248 99 V C 2.648 178.809 176.094 0.112 0.000 1.053 99 V CA 2.548 64.959 62.300 0.185 0.000 1.027 99 V CB -1.160 30.736 31.823 0.121 0.000 0.646 99 V HN 0.500 nan 8.190 nan 0.000 0.447 100 E N -0.386 119.835 120.200 0.034 0.000 2.118 100 E HA -0.291 4.061 4.350 0.003 0.000 0.195 100 E C 2.040 178.626 176.600 -0.023 0.000 0.992 100 E CA 1.479 57.883 56.400 0.008 0.000 0.804 100 E CB -0.480 29.215 29.700 -0.008 0.000 0.741 100 E HN 0.701 nan 8.360 nan 0.000 0.458 101 E N -0.730 119.412 120.200 -0.098 0.000 2.072 101 E HA -0.065 4.287 4.350 0.003 0.000 0.191 101 E C 1.918 178.412 176.600 -0.177 0.000 0.985 101 E CA 0.862 57.152 56.400 -0.184 0.000 0.801 101 E CB -0.357 29.151 29.700 -0.320 0.000 0.750 101 E HN 0.613 nan 8.360 nan 0.000 0.452 102 F N 1.546 121.447 119.950 -0.082 0.000 2.171 102 F HA -0.138 4.390 4.527 0.003 0.000 0.300 102 F C 2.370 178.156 175.800 -0.023 0.000 1.090 102 F CA 1.108 59.059 58.000 -0.082 0.000 1.293 102 F CB -0.269 38.675 39.000 -0.094 0.000 1.013 102 F HN -0.052 nan 8.300 nan 0.000 0.486 103 K N -0.291 120.202 120.400 0.156 0.000 2.031 103 K HA -0.140 4.181 4.320 0.003 0.000 0.205 103 K C 2.276 178.908 176.600 0.054 0.000 1.049 103 K CA 1.011 57.349 56.287 0.086 0.000 0.939 103 K CB -0.220 32.311 32.500 0.051 0.000 0.717 103 K HN 0.066 nan 8.250 nan 0.000 0.438 104 R N 0.875 121.392 120.500 0.028 0.000 2.127 104 R HA -0.108 4.234 4.340 0.003 0.000 0.238 104 R C 1.873 178.186 176.300 0.022 0.000 1.134 104 R CA 1.222 57.329 56.100 0.011 0.000 0.975 104 R CB 0.006 30.298 30.300 -0.013 0.000 0.865 104 R HN 0.158 nan 8.270 nan 0.000 0.447 105 L N -0.646 120.598 121.223 0.034 0.000 2.357 105 L HA 0.072 4.414 4.340 0.003 0.000 0.211 105 L C 1.607 178.533 176.870 0.093 0.000 1.075 105 L CA 0.387 55.256 54.840 0.048 0.000 0.830 105 L CB 0.265 42.338 42.059 0.023 0.000 0.996 105 L HN 0.148 nan 8.230 nan 0.000 0.467 106 L N -1.236 120.063 121.223 0.127 0.000 2.858 106 L HA 0.441 4.782 4.340 0.003 0.000 0.251 106 L C 0.929 177.863 176.870 0.107 0.000 1.149 106 L CA 0.179 55.108 54.840 0.147 0.000 0.955 106 L CB 0.473 42.664 42.059 0.220 0.000 1.289 106 L HN 0.309 nan 8.230 nan 0.000 0.542 107 G N 0.614 109.462 108.800 0.078 0.000 2.512 107 G HA2 -0.247 3.715 3.960 0.003 0.000 0.210 107 G HA3 -0.247 3.715 3.960 0.003 0.000 0.210 107 G C -0.041 174.876 174.900 0.029 0.000 1.295 107 G CA -0.038 45.091 45.100 0.047 0.000 0.934 107 G HN 0.130 nan 8.290 nan 0.000 0.554 108 D N -0.860 119.543 120.400 0.004 0.000 2.402 108 D HA 0.571 5.212 4.640 0.003 0.000 0.216 108 D C 1.141 177.388 176.300 -0.088 0.000 1.128 108 D CA 1.260 55.240 54.000 -0.033 0.000 0.833 108 D CB 0.409 41.192 40.800 -0.028 0.000 0.971 108 D HN 0.802 nan 8.370 nan 0.000 0.503 109 S N 0.462 116.123 115.700 -0.064 0.000 2.738 109 S HA 0.410 4.882 4.470 0.003 0.000 0.227 109 S C -0.280 174.211 174.600 -0.182 0.000 1.311 109 S CA -0.124 58.004 58.200 -0.120 0.000 1.249 109 S CB 0.210 63.441 63.200 0.051 0.000 1.030 109 S HN 0.386 nan 8.310 nan 0.000 0.512 110 V N 2.767 122.503 119.914 -0.297 0.000 2.384 110 V HA 0.451 4.573 4.120 0.003 0.000 0.287 110 V C -0.996 174.912 176.094 -0.310 0.000 1.020 110 V CA -0.657 61.545 62.300 -0.162 0.000 0.850 110 V CB 0.733 32.538 31.823 -0.029 0.000 0.987 110 V HN 0.487 nan 8.190 nan 0.000 0.436 111 Y N 4.571 124.924 120.300 0.088 0.000 2.364 111 Y HA 0.633 5.184 4.550 0.002 0.000 0.340 111 Y C 0.158 176.133 175.900 0.125 0.000 0.975 111 Y CA -0.763 57.409 58.100 0.120 0.000 1.089 111 Y CB 1.732 40.289 38.460 0.163 0.000 1.192 111 Y HN 0.454 nan 8.280 nan 0.000 0.454 112 I N 4.285 125.010 120.570 0.258 0.000 2.312 112 I HA 0.364 4.536 4.170 0.003 0.000 0.290 112 I C -0.923 175.332 176.117 0.230 0.000 1.008 112 I CA -0.806 60.614 61.300 0.199 0.000 1.226 112 I CB 0.978 39.053 38.000 0.125 0.000 1.371 112 I HN 0.255 nan 8.210 nan 0.000 0.468 113 V N 6.065 126.112 119.914 0.221 0.000 2.357 113 V HA 0.583 4.704 4.120 0.003 0.000 0.284 113 V C 0.373 176.530 176.094 0.104 0.000 1.018 113 V CA -0.576 61.820 62.300 0.161 0.000 0.841 113 V CB 1.454 33.335 31.823 0.098 0.000 0.991 113 V HN 0.817 nan 8.190 nan 0.000 0.437 114 A N 4.935 127.801 122.820 0.077 0.000 2.290 114 A HA 0.767 5.089 4.320 0.003 0.000 0.310 114 A C -0.437 177.181 177.584 0.056 0.000 1.202 114 A CA -0.456 51.628 52.037 0.078 0.000 0.837 114 A CB 1.110 20.158 19.000 0.081 0.000 1.139 114 A HN 0.653 nan 8.150 nan 0.000 0.509 115 V N 3.592 123.557 119.914 0.085 0.000 2.364 115 V HA 0.224 4.346 4.120 0.003 0.000 0.272 115 V C -0.143 176.013 176.094 0.103 0.000 1.036 115 V CA -0.220 62.141 62.300 0.102 0.000 0.880 115 V CB 0.715 32.626 31.823 0.147 0.000 0.991 115 V HN 0.963 nan 8.190 nan 0.000 0.460 116 H N 3.269 122.343 119.070 0.007 0.000 2.467 116 H HA 0.682 5.239 4.556 0.001 0.000 0.326 116 H C -0.358 174.936 175.328 -0.057 0.000 1.094 116 H CA 0.068 56.104 56.048 -0.020 0.000 1.253 116 H CB 1.463 31.218 29.762 -0.012 0.000 1.439 116 H HN 0.644 nan 8.280 nan 0.000 0.479 117 S N 6.079 121.317 115.700 -0.770 0.000 2.541 117 S HA 0.347 4.819 4.470 0.003 0.000 0.280 117 S C -2.778 171.341 174.600 -0.803 0.000 1.112 117 S CA -1.308 56.499 58.200 -0.655 0.000 0.925 117 S CB 1.878 64.860 63.200 -0.363 0.000 1.067 117 S HN 0.615 nan 8.310 nan 0.000 0.479 118 P HA 0.250 nan 4.420 nan 0.000 0.272 118 P C -2.224 174.888 177.300 -0.312 0.000 1.223 118 P CA -1.309 61.628 63.100 -0.273 0.000 0.784 118 P CB -0.044 31.593 31.700 -0.105 0.000 0.923 119 P HA -0.187 nan 4.420 nan 0.000 0.215 119 P C 1.369 178.182 177.300 -0.811 0.000 1.163 119 P CA 2.145 64.865 63.100 -0.633 0.000 0.894 119 P CB -0.153 31.299 31.700 -0.413 0.000 0.791 120 K N -0.988 119.190 120.400 -0.370 0.000 2.147 120 K HA -0.085 4.236 4.320 0.003 0.000 0.205 120 K C 2.169 178.684 176.600 -0.141 0.000 1.049 120 K CA 1.085 57.270 56.287 -0.169 0.000 0.936 120 K CB -0.542 31.931 32.500 -0.044 0.000 0.722 120 K HN 0.172 nan 8.250 nan 0.000 0.446 121 I N 0.685 121.150 120.570 -0.175 0.000 2.252 121 I HA -0.255 3.917 4.170 0.003 0.000 0.245 121 I C 2.353 178.389 176.117 -0.135 0.000 1.102 121 I CA 1.179 62.400 61.300 -0.131 0.000 1.385 121 I CB -0.115 37.805 38.000 -0.132 0.000 1.064 121 I HN 0.134 nan 8.210 nan 0.000 0.414 122 R N -0.302 120.066 120.500 -0.220 0.000 2.092 122 R HA -0.167 4.175 4.340 0.003 0.000 0.231 122 R C 2.338 178.634 176.300 -0.007 0.000 1.119 122 R CA 1.352 57.358 56.100 -0.156 0.000 0.970 122 R CB -0.361 29.808 30.300 -0.219 0.000 0.864 122 R HN 0.301 nan 8.270 nan 0.000 0.440 123 Y N 1.074 121.354 120.300 -0.033 0.000 2.200 123 Y HA -0.136 4.416 4.550 0.003 0.000 0.290 123 Y C 2.272 178.160 175.900 -0.020 0.000 1.137 123 Y CA 0.513 58.600 58.100 -0.021 0.000 1.163 123 Y CB -0.672 37.780 38.460 -0.014 0.000 0.988 123 Y HN -0.026 nan 8.280 nan 0.000 0.518 124 K N 0.531 121.002 120.400 0.118 0.000 2.103 124 K HA -0.201 4.121 4.320 0.003 0.000 0.207 124 K C 2.195 178.817 176.600 0.036 0.000 1.048 124 K CA 1.430 57.752 56.287 0.059 0.000 0.930 124 K CB -0.029 32.485 32.500 0.023 0.000 0.716 124 K HN 0.236 nan 8.250 nan 0.000 0.444 125 R N -0.140 120.372 120.500 0.021 0.000 2.066 125 R HA -0.029 4.312 4.340 0.003 0.000 0.232 125 R C 2.419 178.733 176.300 0.023 0.000 1.131 125 R CA 1.811 57.916 56.100 0.009 0.000 0.955 125 R CB -0.183 30.108 30.300 -0.014 0.000 0.851 125 R HN 0.238 nan 8.270 nan 0.000 0.432 126 M N 0.070 119.697 119.600 0.046 0.000 2.229 126 M HA -0.120 4.361 4.480 0.003 0.000 0.264 126 M C 2.055 178.374 176.300 0.032 0.000 1.063 126 M CA 1.515 56.842 55.300 0.045 0.000 1.114 126 M CB -0.106 32.535 32.600 0.070 0.000 1.387 126 M HN 0.147 nan 8.290 nan 0.000 0.420 127 I N -0.654 119.938 120.570 0.036 0.000 2.617 127 I HA -0.124 4.048 4.170 0.003 0.000 0.256 127 I C 0.822 176.947 176.117 0.013 0.000 1.167 127 I CA 0.603 61.915 61.300 0.020 0.000 1.469 127 I CB -0.146 37.867 38.000 0.022 0.000 1.098 127 I HN 0.284 nan 8.210 nan 0.000 0.436 138 I N 3.258 123.759 120.570 -0.114 0.000 2.179 138 I HA -0.173 3.999 4.170 0.003 0.000 0.242 138 I C 1.804 177.783 176.117 -0.230 0.000 1.088 138 I CA 2.531 63.713 61.300 -0.198 0.000 1.357 138 I CB -0.210 37.706 38.000 -0.141 0.000 1.051 138 I HN 0.654 nan 8.210 nan 0.000 0.409 139 S N -0.527 115.092 115.700 -0.136 0.000 2.383 139 S HA -0.170 4.302 4.470 0.003 0.000 0.227 139 S C 2.002 176.539 174.600 -0.105 0.000 1.026 139 S CA 0.979 59.113 58.200 -0.109 0.000 0.981 139 S CB -0.638 62.524 63.200 -0.063 0.000 0.818 139 S HN 0.488 nan 8.310 nan 0.000 0.472 140 E N 1.647 121.790 120.200 -0.094 0.000 2.085 140 E HA -0.051 4.300 4.350 0.003 0.000 0.194 140 E C 2.121 178.665 176.600 -0.094 0.000 0.994 140 E CA 1.198 57.555 56.400 -0.073 0.000 0.801 140 E CB -0.458 29.210 29.700 -0.053 0.000 0.743 140 E HN 0.595 nan 8.360 nan 0.000 0.453 141 L N 0.222 121.343 121.223 -0.169 0.000 2.017 141 L HA -0.178 4.163 4.340 0.003 0.000 0.208 141 L C 2.619 179.366 176.870 -0.204 0.000 1.073 141 L CA 0.914 55.629 54.840 -0.209 0.000 0.745 141 L CB -0.507 41.321 42.059 -0.384 0.000 0.894 141 L HN 0.104 nan 8.230 nan 0.000 0.432 142 I N -0.715 119.668 120.570 -0.311 0.000 2.163 142 I HA -0.308 3.864 4.170 0.003 0.000 0.243 142 I C 2.934 179.038 176.117 -0.022 0.000 1.085 142 I CA 1.127 62.350 61.300 -0.128 0.000 1.347 142 I CB -0.434 37.493 38.000 -0.120 0.000 1.044 142 I HN 0.254 nan 8.210 nan 0.000 0.408 143 R N 1.113 121.589 120.500 -0.040 0.000 2.083 143 R HA -0.229 4.113 4.340 0.003 0.000 0.237 143 R C 2.413 178.720 176.300 0.012 0.000 1.137 143 R CA 1.970 58.065 56.100 -0.009 0.000 0.951 143 R CB -0.427 29.863 30.300 -0.016 0.000 0.851 143 R HN 0.240 nan 8.270 nan 0.000 0.434 144 R N 1.045 121.551 120.500 0.010 0.000 2.081 144 R HA -0.114 4.227 4.340 0.003 0.000 0.235 144 R C 1.645 177.978 176.300 0.056 0.000 1.131 144 R CA 2.167 58.287 56.100 0.033 0.000 0.960 144 R CB -0.688 29.631 30.300 0.032 0.000 0.856 144 R HN 0.151 nan 8.270 nan 0.000 0.436 145 D N -0.127 120.321 120.400 0.080 0.000 2.106 145 D HA -0.184 4.458 4.640 0.003 0.000 0.191 145 D C 2.202 178.547 176.300 0.075 0.000 0.997 145 D CA 2.605 56.667 54.000 0.105 0.000 0.834 145 D CB -0.412 40.492 40.800 0.174 0.000 0.956 145 D HN 0.420 nan 8.370 nan 0.000 0.448 146 R N 1.246 121.783 120.500 0.062 0.000 2.103 146 R HA -0.177 4.165 4.340 0.003 0.000 0.242 146 R C 2.204 178.529 176.300 0.041 0.000 1.142 146 R CA 2.063 58.191 56.100 0.047 0.000 0.960 146 R CB -1.473 28.848 30.300 0.036 0.000 0.858 146 R HN 0.422 nan 8.270 nan 0.000 0.439 147 E N -0.088 120.136 120.200 0.039 0.000 2.110 147 E HA -0.142 4.209 4.350 0.003 0.000 0.193 147 E C 2.130 178.755 176.600 0.042 0.000 0.988 147 E CA 1.069 57.492 56.400 0.037 0.000 0.804 147 E CB 0.087 29.810 29.700 0.038 0.000 0.745 147 E HN 0.617 nan 8.360 nan 0.000 0.458 148 E N 0.662 120.892 120.200 0.050 0.000 2.072 148 E HA -0.149 4.203 4.350 0.003 0.000 0.191 148 E C 2.326 178.956 176.600 0.050 0.000 0.985 148 E CA 0.642 57.074 56.400 0.054 0.000 0.801 148 E CB -0.174 29.564 29.700 0.063 0.000 0.750 148 E HN 0.315 nan 8.360 nan 0.000 0.452 149 L N 0.979 122.232 121.223 0.050 0.000 2.042 149 L HA -0.225 4.116 4.340 0.003 0.000 0.210 149 L C 2.901 179.792 176.870 0.035 0.000 1.076 149 L CA 2.101 56.968 54.840 0.044 0.000 0.749 149 L CB -0.833 41.253 42.059 0.045 0.000 0.893 149 L HN 0.128 nan 8.230 nan 0.000 0.432 150 K N 0.373 120.792 120.400 0.032 0.000 2.211 150 K HA -0.063 4.259 4.320 0.003 0.000 0.203 150 K C 1.819 178.432 176.600 0.022 0.000 1.050 150 K CA 1.246 57.548 56.287 0.024 0.000 0.945 150 K CB -0.969 31.544 32.500 0.021 0.000 0.732 150 K HN 0.321 nan 8.250 nan 0.000 0.451 151 L N -1.405 119.835 121.223 0.027 0.000 2.141 151 L HA 0.071 4.412 4.340 0.003 0.000 0.209 151 L C 1.898 178.784 176.870 0.026 0.000 1.094 151 L CA 1.225 56.080 54.840 0.025 0.000 0.763 151 L CB 0.034 42.113 42.059 0.033 0.000 0.908 151 L HN 0.648 nan 8.230 nan 0.000 0.437 152 G N -1.282 107.536 108.800 0.031 0.000 2.155 152 G HA2 -0.192 3.770 3.960 0.003 0.000 0.130 152 G HA3 -0.192 3.770 3.960 0.003 0.000 0.130 152 G C 0.784 175.708 174.900 0.039 0.000 1.027 152 G CA -0.053 45.065 45.100 0.030 0.000 0.705 152 G HN 0.136 nan 8.290 nan 0.000 0.496 153 I N 1.342 121.940 120.570 0.047 0.000 2.361 153 I HA -0.044 4.127 4.170 0.003 0.000 0.251 153 I C 2.374 178.524 176.117 0.054 0.000 1.133 153 I CA 2.367 63.702 61.300 0.057 0.000 1.413 153 I CB -0.653 37.385 38.000 0.064 0.000 1.073 153 I HN 0.231 nan 8.210 nan 0.000 0.424 154 G N 0.451 109.279 108.800 0.046 0.000 2.422 154 G HA2 -0.222 3.739 3.960 0.003 0.000 0.218 154 G HA3 -0.222 3.739 3.960 0.003 0.000 0.218 154 G C 1.432 176.350 174.900 0.031 0.000 1.140 154 G CA 0.418 45.542 45.100 0.040 0.000 0.775 154 G HN 0.527 nan 8.290 nan 0.000 0.545 155 E N 0.206 120.423 120.200 0.030 0.000 2.152 155 E HA -0.052 4.300 4.350 0.003 0.000 0.192 155 E C 2.640 179.258 176.600 0.029 0.000 0.983 155 E CA 0.741 57.155 56.400 0.024 0.000 0.818 155 E CB -0.090 29.623 29.700 0.021 0.000 0.758 155 E HN 0.341 nan 8.360 nan 0.000 0.467 156 V N 1.742 121.681 119.914 0.042 0.000 2.307 156 V HA -0.239 3.883 4.120 0.003 0.000 0.245 156 V C 2.298 178.422 176.094 0.050 0.000 1.045 156 V CA 1.460 63.792 62.300 0.053 0.000 1.024 156 V CB -0.419 31.448 31.823 0.073 0.000 0.651 156 V HN 0.229 nan 8.190 nan 0.000 0.449 157 I N 0.810 121.410 120.570 0.050 0.000 2.208 157 I HA -0.248 3.924 4.170 0.003 0.000 0.245 157 I C 2.633 178.760 176.117 0.017 0.000 1.097 157 I CA 1.602 62.928 61.300 0.042 0.000 1.363 157 I CB -0.594 37.436 38.000 0.049 0.000 1.051 157 I HN 0.286 nan 8.210 nan 0.000 0.413 158 A N 0.130 122.956 122.820 0.010 0.000 2.070 158 A HA -0.119 4.202 4.320 0.003 0.000 0.220 158 A C 2.044 179.624 177.584 -0.008 0.000 1.159 158 A CA 1.334 53.368 52.037 -0.006 0.000 0.656 158 A CB -0.226 18.771 19.000 -0.003 0.000 0.800 158 A HN 0.353 nan 8.150 nan 0.000 0.453 159 M N -0.632 118.970 119.600 0.003 0.000 2.404 159 M HA 0.324 4.805 4.480 0.003 0.000 0.271 159 M C 0.769 177.068 176.300 -0.000 0.000 1.128 159 M CA -0.326 54.973 55.300 -0.001 0.000 0.982 159 M CB -0.924 31.680 32.600 0.007 0.000 1.445 159 M HN 0.340 nan 8.290 nan 0.000 0.495 160 A N 1.007 123.830 122.820 0.005 0.000 2.483 160 A HA 0.086 4.407 4.320 0.003 0.000 0.238 160 A C 0.944 178.506 177.584 -0.037 0.000 1.070 160 A CA 0.105 52.152 52.037 0.017 0.000 0.770 160 A CB 0.332 19.354 19.000 0.037 0.000 1.008 160 A HN 0.399 nan 8.150 nan 0.000 0.497 161 D N -0.465 119.912 120.400 -0.037 0.000 2.183 161 D HA 0.001 4.643 4.640 0.003 0.000 0.203 161 D C -0.597 175.362 176.300 -0.568 0.000 0.969 161 D CA 1.799 55.655 54.000 -0.239 0.000 0.842 161 D CB 0.049 40.798 40.800 -0.084 0.000 0.957 161 D HN 0.607 nan 8.370 nan 0.000 0.484 162 Y N -0.450 119.867 120.300 0.028 0.000 2.433 162 Y HA 0.435 4.986 4.550 0.002 0.000 0.337 162 Y C -0.239 175.642 175.900 -0.031 0.000 1.026 162 Y CA -0.734 57.357 58.100 -0.015 0.000 1.037 162 Y CB 1.914 40.347 38.460 -0.045 0.000 1.245 162 Y HN -0.302 nan 8.280 nan 0.000 0.443 163 I N 4.917 125.548 120.570 0.102 0.000 2.389 163 I HA 0.434 4.605 4.170 0.003 0.000 0.288 163 I C -0.741 175.406 176.117 0.050 0.000 0.999 163 I CA -0.602 60.732 61.300 0.057 0.000 1.129 163 I CB 1.387 39.400 38.000 0.021 0.000 1.288 163 I HN 0.479 nan 8.210 nan 0.000 0.444 164 I N 5.139 125.726 120.570 0.027 0.000 2.321 164 I HA 0.185 4.356 4.170 0.003 0.000 0.291 164 I C 0.593 176.789 176.117 0.131 0.000 0.998 164 I CA -0.349 60.971 61.300 0.033 0.000 1.227 164 I CB 1.787 39.742 38.000 -0.075 0.000 1.368 164 I HN 0.539 nan 8.210 nan 0.000 0.466 165 T N 3.612 118.245 114.554 0.132 0.000 2.771 165 T HA 0.226 4.578 4.350 0.003 0.000 0.291 165 T C -0.167 174.604 174.700 0.118 0.000 0.954 165 T CA -0.639 61.543 62.100 0.137 0.000 1.045 165 T CB 0.610 69.568 68.868 0.149 0.000 0.917 165 T HN 0.524 nan 8.240 nan 0.000 0.484 166 N N 3.615 122.289 118.700 -0.042 0.000 2.816 166 N HA 0.252 4.994 4.740 0.003 0.000 0.236 166 N C -0.265 175.125 175.510 -0.199 0.000 1.076 166 N CA -0.782 52.105 53.050 -0.271 0.000 0.902 166 N CB 0.768 38.741 38.487 -0.856 0.000 1.149 166 N HN 0.844 nan 8.380 nan 0.000 0.506 167 D N 0.126 120.473 120.400 -0.089 0.000 2.497 167 D HA 0.072 4.713 4.640 0.003 0.000 0.256 167 D C 0.285 176.564 176.300 -0.035 0.000 1.273 167 D CA -0.045 53.911 54.000 -0.072 0.000 0.812 167 D CB -0.250 40.520 40.800 -0.050 0.000 1.190 167 D HN 0.290 nan 8.370 nan 0.000 0.524 168 S N 0.229 115.922 115.700 -0.013 0.000 4.311 168 S HA 0.342 4.813 4.470 0.003 0.000 0.200 168 S C 0.524 175.138 174.600 0.023 0.000 1.007 168 S CA -0.573 57.633 58.200 0.010 0.000 1.754 168 S CB -0.236 62.980 63.200 0.027 0.000 0.728 168 S HN 0.317 nan 8.310 nan 0.000 0.760 169 N N -0.383 118.349 118.700 0.054 0.000 2.518 169 N HA 0.223 4.964 4.740 0.003 0.000 0.284 169 N C 0.282 175.884 175.510 0.153 0.000 1.230 169 N CA -0.601 52.505 53.050 0.093 0.000 0.941 169 N CB 0.709 39.251 38.487 0.092 0.000 1.219 169 N HN 0.501 nan 8.380 nan 0.000 0.560 170 Y N 0.305 120.655 120.300 0.084 0.000 2.207 170 Y HA -0.167 4.385 4.550 0.002 0.000 0.287 170 Y C 2.153 178.149 175.900 0.160 0.000 1.156 170 Y CA 1.815 60.005 58.100 0.151 0.000 1.182 170 Y CB -0.006 38.519 38.460 0.108 0.000 0.979 170 Y HN 0.550 nan 8.280 nan 0.000 0.521 171 E N 0.055 120.328 120.200 0.122 0.000 2.047 171 E HA -0.198 4.154 4.350 0.003 0.000 0.191 171 E C 2.479 179.054 176.600 -0.041 0.000 0.987 171 E CA 1.500 57.914 56.400 0.025 0.000 0.799 171 E CB -0.562 29.186 29.700 0.080 0.000 0.752 171 E HN 0.742 nan 8.360 nan 0.000 0.449 172 E N 0.994 121.200 120.200 0.010 0.000 2.110 172 E HA -0.187 4.164 4.350 0.003 0.000 0.193 172 E C 1.749 178.351 176.600 0.003 0.000 0.988 172 E CA 1.273 57.677 56.400 0.007 0.000 0.804 172 E CB -1.039 28.681 29.700 0.035 0.000 0.745 172 E HN 0.258 nan 8.360 nan 0.000 0.458 173 F N 1.279 121.142 119.950 -0.145 0.000 2.134 173 F HA -0.026 4.503 4.527 0.003 0.000 0.299 173 F C 2.322 177.985 175.800 -0.229 0.000 1.097 173 F CA 2.210 60.105 58.000 -0.175 0.000 1.264 173 F CB -0.183 38.711 39.000 -0.176 0.000 1.001 173 F HN 0.186 nan 8.300 nan 0.000 0.479 174 K N 0.248 120.349 120.400 -0.499 0.000 2.057 174 K HA -0.226 4.095 4.320 0.003 0.000 0.207 174 K C 2.535 178.940 176.600 -0.324 0.000 1.049 174 K CA 1.951 57.923 56.287 -0.525 0.000 0.931 174 K CB -0.227 31.988 32.500 -0.475 0.000 0.714 174 K HN 0.251 nan 8.250 nan 0.000 0.440 175 R N 1.295 121.668 120.500 -0.212 0.000 2.081 175 R HA -0.090 4.252 4.340 0.003 0.000 0.235 175 R C 2.207 178.413 176.300 -0.157 0.000 1.131 175 R CA 1.847 57.862 56.100 -0.142 0.000 0.960 175 R CB -1.091 29.158 30.300 -0.085 0.000 0.856 175 R HN 0.354 nan 8.270 nan 0.000 0.436 176 R N -0.412 119.982 120.500 -0.177 0.000 2.081 176 R HA -0.070 4.271 4.340 0.003 0.000 0.235 176 R C 2.628 178.772 176.300 -0.261 0.000 1.131 176 R CA 1.657 57.651 56.100 -0.176 0.000 0.960 176 R CB -0.897 29.334 30.300 -0.115 0.000 0.856 176 R HN 0.527 nan 8.270 nan 0.000 0.436 177 C N 0.399 119.462 119.300 -0.394 0.000 2.429 177 C HA -0.118 4.344 4.460 0.003 0.000 0.277 177 C C 3.170 178.075 174.990 -0.142 0.000 1.262 177 C CA 1.398 60.215 59.018 -0.335 0.000 1.733 177 C CB -1.015 26.519 27.740 -0.343 0.000 2.010 177 C HN 0.719 nan 8.230 nan 0.000 0.483 178 E N 0.785 120.892 120.200 -0.154 0.000 2.051 178 E HA -0.176 4.176 4.350 0.003 0.000 0.192 178 E C 1.981 178.510 176.600 -0.119 0.000 0.991 178 E CA 2.142 58.476 56.400 -0.111 0.000 0.799 178 E CB -1.058 28.580 29.700 -0.104 0.000 0.748 178 E HN 0.794 nan 8.360 nan 0.000 0.449 179 E N 0.248 120.368 120.200 -0.134 0.000 2.058 179 E HA -0.082 4.270 4.350 0.003 0.000 0.194 179 E C 2.459 178.942 176.600 -0.196 0.000 0.997 179 E CA 1.543 57.863 56.400 -0.134 0.000 0.801 179 E CB -1.139 28.496 29.700 -0.109 0.000 0.746 179 E HN 0.433 nan 8.360 nan 0.000 0.450 180 V N 1.927 121.684 119.914 -0.263 0.000 2.295 180 V HA -0.264 3.857 4.120 0.003 0.000 0.246 180 V C 3.120 178.973 176.094 -0.401 0.000 1.049 180 V CA 2.630 64.651 62.300 -0.465 0.000 1.024 180 V CB -0.881 30.633 31.823 -0.514 0.000 0.648 180 V HN 0.852 nan 8.190 nan 0.000 0.447 181 T N -2.110 112.331 114.554 -0.188 0.000 2.788 181 T HA -0.246 4.106 4.350 0.003 0.000 0.268 181 T C 1.534 176.136 174.700 -0.163 0.000 1.044 181 T CA 1.702 63.727 62.100 -0.125 0.000 1.139 181 T CB -0.531 68.314 68.868 -0.039 0.000 0.867 181 T HN 0.399 nan 8.240 nan 0.000 0.454 182 D N 1.401 121.711 120.400 -0.150 0.000 2.123 182 D HA -0.038 4.604 4.640 0.003 0.000 0.196 182 D C 2.465 178.679 176.300 -0.144 0.000 0.992 182 D CA 1.009 54.933 54.000 -0.127 0.000 0.833 182 D CB -0.290 40.450 40.800 -0.100 0.000 0.954 182 D HN 0.458 nan 8.370 nan 0.000 0.455 183 R N 0.014 120.396 120.500 -0.197 0.000 2.115 183 R HA -0.023 4.319 4.340 0.003 0.000 0.230 183 R C 2.228 178.403 176.300 -0.209 0.000 1.111 183 R CA 0.508 56.505 56.100 -0.172 0.000 0.976 183 R CB -0.114 30.070 30.300 -0.194 0.000 0.870 183 R HN 0.104 nan 8.270 nan 0.000 0.445 184 V N 1.363 121.075 119.914 -0.336 0.000 2.591 184 V HA -0.062 4.060 4.120 0.003 0.000 0.249 184 V C 1.462 177.359 176.094 -0.328 0.000 1.053 184 V CA 0.983 62.995 62.300 -0.480 0.000 1.068 184 V CB -0.236 31.281 31.823 -0.510 0.000 0.689 184 V HN 0.142 nan 8.190 nan 0.000 0.462 185 L N 0.000 121.106 121.223 -0.196 0.000 2.949 185 L HA 0.000 4.342 4.340 0.003 0.000 0.249 185 L CA 0.000 54.769 54.840 -0.119 0.000 0.813 185 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 185 L HN 0.000 nan 8.230 nan 0.000 0.502