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 1tg6_1_G DATA FIRST_RESID 1 DATA SEQUENCE PLIPIVVXXX XXXXXXYDIY SRLLRERIVC VMGPIDDSVA SLVIAQLLFL DATA SEQUENCE QSESNKKPIH MYINSPGGVV TAGLAIYDTM QYILNPICTW CVGQAASMGS DATA SEQUENCE LLLAAGTPGM RHSLPNSRIM IHQPSGGARG QATDIAIQAE EIMKLKKQLY DATA SEQUENCE NIYAKHTKQS LQVIESAMER DRYMSPMEAQ EFGILDKVLV HPPQDGEDEP DATA SEQUENCE TLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.325 177.300 0.042 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 L N -0.184 121.065 121.223 0.044 0.000 2.777 2 L HA 0.575 4.915 4.340 0.000 0.000 0.195 2 L C 0.087 176.996 176.870 0.064 0.000 1.190 2 L CA -0.510 54.365 54.840 0.059 0.000 0.933 2 L CB -0.369 41.723 42.059 0.056 0.000 1.758 2 L HN -0.166 nan 8.230 nan 0.000 0.515 3 I N 1.163 121.782 120.570 0.082 0.000 2.354 3 I HA 0.343 4.513 4.170 0.000 0.000 0.292 3 I C -1.948 174.206 176.117 0.061 0.000 0.989 3 I CA -1.805 59.540 61.300 0.075 0.000 1.188 3 I CB 1.489 39.569 38.000 0.134 0.000 1.342 3 I HN 0.542 nan 8.210 nan 0.000 0.457 4 P HA 0.197 nan 4.420 nan 0.000 0.270 4 P C -0.836 176.435 177.300 -0.049 0.000 1.223 4 P CA -0.115 62.968 63.100 -0.028 0.000 0.785 4 P CB 0.430 32.096 31.700 -0.057 0.000 0.923 5 I N -0.852 119.632 120.570 -0.143 0.000 2.411 5 I HA 0.344 4.514 4.170 0.000 0.000 0.284 5 I C 0.205 176.144 176.117 -0.297 0.000 1.012 5 I CA -0.986 60.087 61.300 -0.379 0.000 1.119 5 I CB 1.341 38.718 38.000 -1.040 0.000 1.261 5 I HN -0.014 nan 8.210 nan 0.000 0.448 6 V N 6.473 126.271 119.914 -0.192 0.000 2.801 6 V HA 0.205 4.326 4.120 0.000 0.000 0.145 6 V C 0.868 176.858 176.094 -0.172 0.000 1.059 6 V CA 0.228 62.437 62.300 -0.152 0.000 1.425 6 V CB 0.992 32.761 31.823 -0.090 0.000 0.956 6 V HN 0.637 nan 8.190 nan 0.000 0.425 18 D N 2.695 123.426 120.400 0.551 0.000 2.455 18 D HA -0.047 4.593 4.640 0.000 0.000 0.241 18 D C 1.281 177.643 176.300 0.102 0.000 1.138 18 D CA 0.485 54.700 54.000 0.357 0.000 0.877 18 D CB 1.425 42.385 40.800 0.267 0.000 1.187 18 D HN 0.569 nan 8.370 nan 0.000 0.451 19 I N 4.827 125.373 120.570 -0.040 0.000 2.185 19 I HA -0.346 3.824 4.170 0.000 0.000 0.246 19 I C 1.342 177.362 176.117 -0.162 0.000 1.088 19 I CA 1.670 62.868 61.300 -0.169 0.000 1.347 19 I CB -0.432 37.370 38.000 -0.329 0.000 1.041 19 I HN 0.500 nan 8.210 nan 0.000 0.415 20 Y N 0.357 120.677 120.300 0.034 0.000 2.242 20 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 20 Y C 2.793 178.695 175.900 0.002 0.000 1.137 20 Y CA 1.499 59.606 58.100 0.012 0.000 1.181 20 Y CB -1.182 37.282 38.460 0.008 0.000 0.989 20 Y HN 0.166 nan 8.280 nan 0.000 0.527 21 S N -0.220 115.572 115.700 0.153 0.000 2.383 21 S HA -0.199 4.271 4.470 0.000 0.000 0.227 21 S C 2.027 176.666 174.600 0.064 0.000 1.026 21 S CA 1.340 59.589 58.200 0.081 0.000 0.981 21 S CB -0.286 62.956 63.200 0.069 0.000 0.818 21 S HN 0.280 nan 8.310 nan 0.000 0.472 22 R N 1.307 121.841 120.500 0.056 0.000 2.096 22 R HA 0.045 4.385 4.340 0.000 0.000 0.235 22 R C 1.788 178.106 176.300 0.030 0.000 1.127 22 R CA 1.191 57.311 56.100 0.033 0.000 0.968 22 R CB -0.834 29.468 30.300 0.004 0.000 0.861 22 R HN 0.295 nan 8.270 nan 0.000 0.440 23 L N 0.175 121.415 121.223 0.028 0.000 2.109 23 L HA -0.029 4.312 4.340 0.000 0.000 0.207 23 L C 2.108 178.993 176.870 0.025 0.000 1.086 23 L CA 1.047 55.896 54.840 0.015 0.000 0.760 23 L CB -0.694 41.370 42.059 0.008 0.000 0.910 23 L HN 0.254 nan 8.230 nan 0.000 0.437 24 L N -0.029 121.225 121.223 0.052 0.000 2.191 24 L HA -0.197 4.143 4.340 0.000 0.000 0.212 24 L C 2.485 179.428 176.870 0.123 0.000 1.103 24 L CA 1.560 56.445 54.840 0.075 0.000 0.769 24 L CB -0.637 41.456 42.059 0.055 0.000 0.908 24 L HN 0.377 nan 8.230 nan 0.000 0.438 25 R N 0.117 120.677 120.500 0.100 0.000 2.236 25 R HA -0.137 4.204 4.340 0.000 0.000 0.208 25 R C 1.483 177.839 176.300 0.093 0.000 1.036 25 R CA 0.868 57.039 56.100 0.118 0.000 1.001 25 R CB 0.118 30.470 30.300 0.086 0.000 0.896 25 R HN 0.430 nan 8.270 nan 0.000 0.464 26 E N 0.452 120.693 120.200 0.069 0.000 2.419 26 E HA 0.034 4.384 4.350 0.000 0.000 0.190 26 E C -0.611 176.037 176.600 0.080 0.000 1.040 26 E CA -0.152 56.283 56.400 0.059 0.000 0.900 26 E CB 0.174 29.892 29.700 0.031 0.000 1.054 26 E HN 0.145 nan 8.360 nan 0.000 0.462 27 R N 0.139 120.694 120.500 0.092 0.000 3.423 27 R HA -0.163 4.177 4.340 0.000 0.000 0.271 27 R C -0.725 175.630 176.300 0.092 0.000 1.093 27 R CA 0.663 56.825 56.100 0.103 0.000 0.730 27 R CB -2.223 28.145 30.300 0.113 0.000 1.190 27 R HN 0.277 nan 8.270 nan 0.000 0.437 28 I N 0.692 121.266 120.570 0.006 0.000 2.406 28 I HA 0.346 4.516 4.170 0.000 0.000 0.290 28 I C 0.219 176.242 176.117 -0.157 0.000 0.999 28 I CA -1.080 60.123 61.300 -0.162 0.000 1.124 28 I CB 2.149 39.928 38.000 -0.368 0.000 1.289 28 I HN -0.205 nan 8.210 nan 0.000 0.441 29 V N 5.360 125.177 119.914 -0.162 0.000 2.448 29 V HA 0.321 4.442 4.120 0.000 0.000 0.295 29 V C -0.382 175.659 176.094 -0.088 0.000 1.025 29 V CA -0.602 61.653 62.300 -0.075 0.000 0.859 29 V CB 1.608 33.431 31.823 -0.001 0.000 0.988 29 V HN 0.779 nan 8.190 nan 0.000 0.431 30 C N 4.901 124.173 119.300 -0.046 0.000 2.273 30 C HA 0.563 5.023 4.460 0.000 0.000 0.328 30 C C 0.449 175.444 174.990 0.008 0.000 1.275 30 C CA -0.719 58.312 59.018 0.022 0.000 1.704 30 C CB 0.615 28.385 27.740 0.050 0.000 2.326 30 C HN 0.645 nan 8.230 nan 0.000 0.517 31 V N 6.618 126.573 119.914 0.068 0.000 2.259 31 V HA 0.372 4.493 4.120 0.000 0.000 0.267 31 V C 0.206 176.334 176.094 0.056 0.000 1.051 31 V CA 0.054 62.382 62.300 0.047 0.000 0.830 31 V CB 0.193 32.057 31.823 0.068 0.000 1.080 31 V HN 0.910 nan 8.190 nan 0.000 0.467 32 M N 2.706 122.317 119.600 0.018 0.000 2.535 32 M HA 0.926 5.406 4.480 0.000 0.000 0.314 32 M C 0.326 176.634 176.300 0.014 0.000 1.153 32 M CA 0.046 55.363 55.300 0.029 0.000 0.924 32 M CB 1.979 34.596 32.600 0.028 0.000 1.710 32 M HN 0.770 nan 8.290 nan 0.000 0.451 33 G N 2.474 111.291 108.800 0.028 0.000 2.750 33 G HA2 -0.119 3.841 3.960 0.000 0.000 0.228 33 G HA3 -0.119 3.841 3.960 0.000 0.000 0.228 33 G C -3.232 171.681 174.900 0.022 0.000 1.367 33 G CA -1.067 44.047 45.100 0.023 0.000 0.871 33 G HN 0.642 nan 8.290 nan 0.000 0.560 34 P HA 0.327 nan 4.420 nan 0.000 0.264 34 P C 0.225 177.535 177.300 0.017 0.000 1.193 34 P CA 0.060 63.173 63.100 0.022 0.000 0.763 34 P CB 0.352 32.064 31.700 0.020 0.000 0.810 35 I N 4.246 124.829 120.570 0.022 0.000 2.371 35 I HA 0.231 4.401 4.170 0.000 0.000 0.290 35 I C 0.615 176.741 176.117 0.016 0.000 1.028 35 I CA 0.206 61.517 61.300 0.019 0.000 1.345 35 I CB 0.643 38.658 38.000 0.026 0.000 1.407 35 I HN 0.459 nan 8.210 nan 0.000 0.501 36 D N 3.067 123.472 120.400 0.009 0.000 2.664 36 D HA 0.197 4.837 4.640 0.000 0.000 0.292 36 D C 0.131 176.432 176.300 0.003 0.000 1.214 36 D CA -0.592 53.412 54.000 0.006 0.000 0.932 36 D CB 0.536 41.339 40.800 0.004 0.000 1.420 36 D HN 0.200 nan 8.370 nan 0.000 0.471 37 D N -0.360 120.041 120.400 0.001 0.000 2.133 37 D HA -0.175 4.465 4.640 0.000 0.000 0.195 37 D C 1.693 177.989 176.300 -0.006 0.000 0.997 37 D CA 1.724 55.722 54.000 -0.002 0.000 0.840 37 D CB -0.256 40.541 40.800 -0.004 0.000 0.947 37 D HN 0.306 nan 8.370 nan 0.000 0.452 38 S N -0.452 115.243 115.700 -0.008 0.000 2.348 38 S HA -0.128 4.342 4.470 0.000 0.000 0.221 38 S C 2.131 176.720 174.600 -0.017 0.000 1.033 38 S CA 1.085 59.278 58.200 -0.013 0.000 1.010 38 S CB -0.293 62.899 63.200 -0.014 0.000 0.891 38 S HN 0.058 nan 8.310 nan 0.000 0.442 39 V N 2.089 121.994 119.914 -0.015 0.000 2.407 39 V HA -0.111 4.009 4.120 0.000 0.000 0.248 39 V C 2.771 178.857 176.094 -0.013 0.000 1.055 39 V CA 1.683 63.971 62.300 -0.020 0.000 1.049 39 V CB -1.278 30.537 31.823 -0.014 0.000 0.662 39 V HN 0.600 nan 8.190 nan 0.000 0.455 40 A N -0.361 122.456 122.820 -0.004 0.000 1.902 40 A HA -0.199 4.121 4.320 0.000 0.000 0.217 40 A C 2.491 180.073 177.584 -0.003 0.000 1.181 40 A CA 2.211 54.249 52.037 0.001 0.000 0.623 40 A CB -0.664 18.340 19.000 0.006 0.000 0.818 40 A HN 0.511 nan 8.150 nan 0.000 0.443 41 S N -0.149 115.546 115.700 -0.008 0.000 2.356 41 S HA -0.107 4.364 4.470 0.000 0.000 0.223 41 S C 1.843 176.435 174.600 -0.012 0.000 1.032 41 S CA 1.267 59.461 58.200 -0.011 0.000 1.005 41 S CB -0.344 62.848 63.200 -0.014 0.000 0.867 41 S HN 0.394 nan 8.310 nan 0.000 0.449 42 L N 1.580 122.791 121.223 -0.020 0.000 2.017 42 L HA -0.058 4.282 4.340 0.000 0.000 0.208 42 L C 2.394 179.253 176.870 -0.018 0.000 1.073 42 L CA 1.538 56.361 54.840 -0.028 0.000 0.745 42 L CB -1.459 40.574 42.059 -0.045 0.000 0.894 42 L HN 0.201 nan 8.230 nan 0.000 0.432 43 V N -0.016 119.891 119.914 -0.013 0.000 2.295 43 V HA -0.303 3.817 4.120 0.000 0.000 0.246 43 V C 2.530 178.632 176.094 0.014 0.000 1.049 43 V CA 1.712 64.013 62.300 0.000 0.000 1.024 43 V CB -0.286 31.540 31.823 0.005 0.000 0.648 43 V HN 0.307 nan 8.190 nan 0.000 0.447 44 I N 0.331 120.907 120.570 0.011 0.000 2.286 44 I HA -0.236 3.935 4.170 0.000 0.000 0.248 44 I C 2.636 178.770 176.117 0.029 0.000 1.115 44 I CA 1.398 62.708 61.300 0.016 0.000 1.392 44 I CB -0.560 37.441 38.000 0.003 0.000 1.065 44 I HN 0.301 nan 8.210 nan 0.000 0.418 45 A N 0.304 123.138 122.820 0.023 0.000 1.902 45 A HA -0.245 4.075 4.320 0.000 0.000 0.217 45 A C 2.253 179.884 177.584 0.079 0.000 1.181 45 A CA 1.505 53.564 52.037 0.037 0.000 0.623 45 A CB -0.544 18.460 19.000 0.007 0.000 0.818 45 A HN 0.468 nan 8.150 nan 0.000 0.443 46 Q N -0.428 119.409 119.800 0.063 0.000 2.079 46 Q HA -0.044 4.297 4.340 0.000 0.000 0.200 46 Q C 2.091 178.186 176.000 0.158 0.000 0.974 46 Q CA 1.276 57.145 55.803 0.110 0.000 0.840 46 Q CB -0.319 28.451 28.738 0.053 0.000 0.898 46 Q HN 0.663 nan 8.270 nan 0.000 0.430 47 L N 0.401 121.680 121.223 0.093 0.000 2.046 47 L HA -0.209 4.131 4.340 0.000 0.000 0.208 47 L C 2.314 179.231 176.870 0.078 0.000 1.077 47 L CA 1.026 55.910 54.840 0.073 0.000 0.747 47 L CB -0.427 41.659 42.059 0.045 0.000 0.896 47 L HN 0.277 nan 8.230 nan 0.000 0.432 48 L N -1.400 119.877 121.223 0.089 0.000 2.141 48 L HA -0.234 4.106 4.340 0.000 0.000 0.209 48 L C 2.567 179.494 176.870 0.094 0.000 1.094 48 L CA 1.073 55.962 54.840 0.082 0.000 0.763 48 L CB -0.522 41.583 42.059 0.077 0.000 0.908 48 L HN 0.208 nan 8.230 nan 0.000 0.437 49 F N 1.052 121.008 119.950 0.010 0.000 2.075 49 F HA -0.208 4.320 4.527 0.001 0.000 0.297 49 F C 2.185 177.991 175.800 0.011 0.000 1.113 49 F CA 1.520 59.525 58.000 0.009 0.000 1.218 49 F CB -0.287 38.717 39.000 0.007 0.000 0.984 49 F HN -0.137 nan 8.300 nan 0.000 0.472 50 L N 0.000 121.181 121.223 -0.069 0.000 2.265 50 L HA -0.214 4.126 4.340 0.000 0.000 0.215 50 L C 2.535 179.309 176.870 -0.159 0.000 1.117 50 L CA 1.388 56.135 54.840 -0.155 0.000 0.782 50 L CB -0.743 41.327 42.059 0.019 0.000 0.914 50 L HN 0.363 nan 8.230 nan 0.000 0.441 51 Q N -0.484 119.255 119.800 -0.103 0.000 2.096 51 Q HA -0.132 4.208 4.340 0.000 0.000 0.197 51 Q C 2.346 178.278 176.000 -0.112 0.000 0.964 51 Q CA 1.381 57.138 55.803 -0.077 0.000 0.838 51 Q CB 0.224 28.948 28.738 -0.024 0.000 0.906 51 Q HN 0.415 nan 8.270 nan 0.000 0.444 52 S N 1.027 116.636 115.700 -0.151 0.000 2.359 52 S HA -0.159 4.311 4.470 0.000 0.000 0.224 52 S C 1.635 176.113 174.600 -0.203 0.000 1.035 52 S CA 1.217 59.325 58.200 -0.154 0.000 1.018 52 S CB -0.195 62.911 63.200 -0.156 0.000 0.876 52 S HN 0.387 nan 8.310 nan 0.000 0.448 53 E N 0.886 120.882 120.200 -0.340 0.000 2.058 53 E HA -0.014 4.336 4.350 0.000 0.000 0.194 53 E C 0.862 177.369 176.600 -0.155 0.000 0.997 53 E CA 0.786 57.013 56.400 -0.289 0.000 0.801 53 E CB -0.142 29.325 29.700 -0.389 0.000 0.746 53 E HN 0.362 nan 8.360 nan 0.000 0.450 54 S N -0.011 115.608 115.700 -0.134 0.000 2.599 54 S HA 0.129 4.599 4.470 0.000 0.000 0.269 54 S C -0.470 174.089 174.600 -0.068 0.000 1.135 54 S CA -0.691 57.460 58.200 -0.080 0.000 1.027 54 S CB -0.152 63.014 63.200 -0.058 0.000 1.129 54 S HN 0.293 nan 8.310 nan 0.000 0.458 55 N N 3.646 122.312 118.700 -0.058 0.000 2.375 55 N HA 0.197 4.938 4.740 0.000 0.000 0.220 55 N C 0.660 176.142 175.510 -0.045 0.000 1.170 55 N CA -0.414 52.605 53.050 -0.051 0.000 0.833 55 N CB 0.238 38.695 38.487 -0.050 0.000 1.069 55 N HN 0.560 nan 8.380 nan 0.000 0.479 56 K N 0.904 121.281 120.400 -0.039 0.000 2.556 56 K HA 0.117 4.437 4.320 0.000 0.000 0.201 56 K C -0.223 176.363 176.600 -0.022 0.000 1.423 56 K CA -0.238 56.031 56.287 -0.030 0.000 1.010 56 K CB 0.566 33.051 32.500 -0.025 0.000 1.409 56 K HN -0.031 nan 8.250 nan 0.000 0.538 57 K N 2.885 123.273 120.400 -0.019 0.000 2.401 57 K HA 0.141 4.462 4.320 0.000 0.000 0.278 57 K C -2.531 174.062 176.600 -0.011 0.000 1.018 57 K CA -1.682 54.602 56.287 -0.004 0.000 0.981 57 K CB 0.753 33.255 32.500 0.004 0.000 0.933 57 K HN 0.030 nan 8.250 nan 0.000 0.477 58 P HA 0.007 nan 4.420 nan 0.000 0.270 58 P C -0.493 176.762 177.300 -0.075 0.000 1.221 58 P CA 0.326 63.391 63.100 -0.058 0.000 0.788 58 P CB 0.490 32.154 31.700 -0.061 0.000 0.904 59 I N 0.998 121.482 120.570 -0.143 0.000 2.533 59 I HA 0.264 4.435 4.170 0.000 0.000 0.290 59 I C -0.053 175.975 176.117 -0.148 0.000 1.056 59 I CA -0.706 60.546 61.300 -0.080 0.000 1.057 59 I CB 1.633 39.620 38.000 -0.023 0.000 1.240 59 I HN 0.321 nan 8.210 nan 0.000 0.423 60 H N 6.875 126.039 119.070 0.155 0.000 2.467 60 H HA 0.447 5.004 4.556 0.000 0.000 0.326 60 H C -0.876 174.563 175.328 0.184 0.000 1.094 60 H CA -0.474 55.752 56.048 0.296 0.000 1.253 60 H CB 2.463 32.436 29.762 0.352 0.000 1.439 60 H HN 0.427 nan 8.280 nan 0.000 0.479 61 M N 4.613 124.483 119.600 0.450 0.000 2.078 61 M HA 0.272 4.753 4.480 0.000 0.000 0.320 61 M C -1.419 175.229 176.300 0.580 0.000 0.969 61 M CA -0.502 54.989 55.300 0.320 0.000 0.929 61 M CB 0.835 33.550 32.600 0.191 0.000 1.504 61 M HN 0.544 nan 8.290 nan 0.000 0.419 62 Y N 5.724 126.174 120.300 0.251 0.000 2.336 62 Y HA 0.454 5.004 4.550 0.000 0.000 0.335 62 Y C -0.163 175.837 175.900 0.166 0.000 1.046 62 Y CA -0.982 57.254 58.100 0.227 0.000 1.198 62 Y CB 0.829 39.369 38.460 0.132 0.000 1.182 62 Y HN 0.511 nan 8.280 nan 0.000 0.502 63 I N 3.972 124.731 120.570 0.315 0.000 2.418 63 I HA 0.226 4.396 4.170 0.000 0.000 0.287 63 I C -0.633 175.573 176.117 0.147 0.000 1.008 63 I CA -0.629 60.787 61.300 0.194 0.000 1.104 63 I CB 1.724 39.818 38.000 0.156 0.000 1.264 63 I HN 0.554 nan 8.210 nan 0.000 0.438 64 N N 4.332 123.102 118.700 0.116 0.000 2.685 64 N HA 0.310 5.050 4.740 0.000 0.000 0.252 64 N C -1.725 173.827 175.510 0.071 0.000 1.261 64 N CA -0.141 52.963 53.050 0.090 0.000 0.768 64 N CB 1.481 40.022 38.487 0.090 0.000 1.304 64 N HN 0.583 nan 8.380 nan 0.000 0.536 65 S N 2.657 118.393 115.700 0.061 0.000 2.536 65 S HA 0.622 5.092 4.470 0.000 0.000 0.271 65 S C -2.420 172.203 174.600 0.039 0.000 1.134 65 S CA -1.166 57.063 58.200 0.048 0.000 0.897 65 S CB 1.751 64.978 63.200 0.046 0.000 1.094 65 S HN 0.329 nan 8.310 nan 0.000 0.473 66 P HA 0.306 nan 4.420 nan 0.000 0.249 66 P C 0.836 178.150 177.300 0.023 0.000 1.229 66 P CA 0.849 63.967 63.100 0.030 0.000 0.788 66 P CB -0.037 31.686 31.700 0.039 0.000 1.072 67 G N -1.261 107.557 108.800 0.030 0.000 2.337 67 G HA2 0.327 4.287 3.960 0.000 0.000 0.197 67 G HA3 0.327 4.287 3.960 0.000 0.000 0.197 67 G C -0.360 174.567 174.900 0.044 0.000 1.238 67 G CA -0.277 44.847 45.100 0.040 0.000 1.119 67 G HN 0.562 nan 8.290 nan 0.000 0.514 68 G N -2.631 106.200 108.800 0.051 0.000 2.368 68 G HA2 0.533 4.493 3.960 0.000 0.000 0.269 68 G HA3 0.533 4.493 3.960 0.000 0.000 0.269 68 G C -0.662 174.261 174.900 0.038 0.000 1.291 68 G CA 0.556 45.680 45.100 0.040 0.000 0.903 68 G HN 1.801 nan 8.290 nan 0.000 0.483 69 V N 1.550 121.479 119.914 0.026 0.000 2.529 69 V HA 0.153 4.273 4.120 0.000 0.000 0.292 69 V C 1.994 178.101 176.094 0.021 0.000 1.028 69 V CA 0.299 62.611 62.300 0.020 0.000 1.074 69 V CB 0.934 32.764 31.823 0.012 0.000 0.958 69 V HN 0.693 nan 8.190 nan 0.000 0.481 70 V N 4.552 124.477 119.914 0.018 0.000 2.255 70 V HA -0.259 3.862 4.120 0.000 0.000 0.247 70 V C 2.574 178.673 176.094 0.009 0.000 1.051 70 V CA 2.746 65.055 62.300 0.015 0.000 1.018 70 V CB -1.041 30.784 31.823 0.004 0.000 0.641 70 V HN 1.153 nan 8.190 nan 0.000 0.445 71 T N -1.151 113.406 114.554 0.006 0.000 2.833 71 T HA -0.103 4.247 4.350 0.000 0.000 0.269 71 T C 1.870 176.578 174.700 0.014 0.000 1.054 71 T CA 1.446 63.550 62.100 0.007 0.000 1.135 71 T CB -0.418 68.451 68.868 0.002 0.000 0.869 71 T HN 0.481 nan 8.240 nan 0.000 0.466 72 A N 1.771 124.599 122.820 0.014 0.000 1.898 72 A HA 0.299 4.619 4.320 0.000 0.000 0.216 72 A C 2.729 180.328 177.584 0.025 0.000 1.181 72 A CA 1.492 53.538 52.037 0.016 0.000 0.620 72 A CB -1.526 17.481 19.000 0.013 0.000 0.819 72 A HN 0.606 nan 8.150 nan 0.000 0.442 73 G N -0.383 108.434 108.800 0.029 0.000 2.422 73 G HA2 -0.088 3.872 3.960 0.000 0.000 0.218 73 G HA3 -0.088 3.872 3.960 0.000 0.000 0.218 73 G C 1.501 176.438 174.900 0.061 0.000 1.140 73 G CA 0.916 46.039 45.100 0.039 0.000 0.775 73 G HN 0.425 nan 8.290 nan 0.000 0.545 74 L N 0.491 121.744 121.223 0.050 0.000 2.217 74 L HA 0.061 4.401 4.340 0.000 0.000 0.211 74 L C 3.320 180.263 176.870 0.120 0.000 1.107 74 L CA 0.661 55.553 54.840 0.087 0.000 0.783 74 L CB -0.271 41.809 42.059 0.035 0.000 0.919 74 L HN 0.293 nan 8.230 nan 0.000 0.442 75 A N 0.596 123.455 122.820 0.064 0.000 1.902 75 A HA -0.176 4.145 4.320 0.000 0.000 0.217 75 A C 2.201 179.810 177.584 0.043 0.000 1.181 75 A CA 1.474 53.535 52.037 0.040 0.000 0.623 75 A CB -0.543 18.467 19.000 0.017 0.000 0.818 75 A HN 0.330 nan 8.150 nan 0.000 0.443 76 I N -2.091 118.510 120.570 0.053 0.000 2.202 76 I HA -0.239 3.931 4.170 0.000 0.000 0.242 76 I C 2.472 178.615 176.117 0.043 0.000 1.091 76 I CA 1.735 63.060 61.300 0.041 0.000 1.368 76 I CB -0.514 37.512 38.000 0.043 0.000 1.058 76 I HN 0.541 nan 8.210 nan 0.000 0.410 77 Y N 2.251 122.533 120.300 -0.030 0.000 2.081 77 Y HA -0.364 4.186 4.550 0.000 0.000 0.280 77 Y C 2.232 178.123 175.900 -0.015 0.000 1.163 77 Y CA 2.057 60.128 58.100 -0.049 0.000 1.135 77 Y CB -0.419 37.997 38.460 -0.073 0.000 0.970 77 Y HN 0.196 nan 8.280 nan 0.000 0.498 78 D N -0.811 119.586 120.400 -0.005 0.000 2.144 78 D HA -0.150 4.490 4.640 0.000 0.000 0.199 78 D C 2.136 178.397 176.300 -0.064 0.000 0.984 78 D CA 1.918 55.882 54.000 -0.060 0.000 0.834 78 D CB -0.454 40.387 40.800 0.068 0.000 0.955 78 D HN 0.426 nan 8.370 nan 0.000 0.465 79 T N 0.746 115.277 114.554 -0.038 0.000 2.746 79 T HA -0.099 4.251 4.350 0.000 0.000 0.267 79 T C 2.144 176.841 174.700 -0.005 0.000 1.039 79 T CA 0.836 62.937 62.100 0.001 0.000 1.142 79 T CB -0.114 68.752 68.868 -0.003 0.000 0.866 79 T HN 0.144 nan 8.240 nan 0.000 0.444 80 M N 0.808 120.356 119.600 -0.086 0.000 2.108 80 M HA -0.133 4.347 4.480 0.000 0.000 0.261 80 M C 2.513 178.735 176.300 -0.131 0.000 1.066 80 M CA 1.375 56.608 55.300 -0.111 0.000 1.107 80 M CB -0.294 32.207 32.600 -0.165 0.000 1.356 80 M HN 0.087 nan 8.290 nan 0.000 0.406 81 Q N -1.133 118.538 119.800 -0.215 0.000 2.230 81 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 81 Q C 1.727 177.699 176.000 -0.047 0.000 0.963 81 Q CA 1.397 57.100 55.803 -0.166 0.000 0.866 81 Q CB -0.613 27.970 28.738 -0.259 0.000 0.931 81 Q HN 0.601 nan 8.270 nan 0.000 0.452 82 Y N 1.800 122.033 120.300 -0.111 0.000 2.220 82 Y HA -0.018 4.532 4.550 0.001 0.000 0.291 82 Y C 1.202 177.069 175.900 -0.055 0.000 1.129 82 Y CA 0.089 58.149 58.100 -0.067 0.000 1.161 82 Y CB 0.129 38.559 38.460 -0.051 0.000 0.997 82 Y HN 0.071 nan 8.280 nan 0.000 0.522 83 I N -0.557 120.045 120.570 0.055 0.000 2.752 83 I HA -0.027 4.144 4.170 0.000 0.000 0.287 83 I C 0.811 176.873 176.117 -0.091 0.000 1.188 83 I CA -0.019 61.272 61.300 -0.014 0.000 1.427 83 I CB 0.810 38.822 38.000 0.020 0.000 1.365 83 I HN 0.169 nan 8.210 nan 0.000 0.585 84 L N 3.800 124.959 121.223 -0.106 0.000 2.056 84 L HA -0.107 4.233 4.340 0.000 0.000 0.207 84 L C 0.990 177.817 176.870 -0.073 0.000 1.078 84 L CA 0.862 55.640 54.840 -0.103 0.000 0.749 84 L CB -1.040 40.960 42.059 -0.098 0.000 0.901 84 L HN 0.809 nan 8.230 nan 0.000 0.433 85 N N 1.387 120.052 118.700 -0.058 0.000 2.395 85 N HA 0.076 4.816 4.740 0.000 0.000 0.246 85 N C -2.415 173.062 175.510 -0.054 0.000 1.246 85 N CA -0.975 52.045 53.050 -0.051 0.000 0.879 85 N CB -0.785 37.675 38.487 -0.044 0.000 1.098 85 N HN 0.018 nan 8.380 nan 0.000 0.444 86 P HA 0.182 nan 4.420 nan 0.000 0.275 86 P C -0.637 176.616 177.300 -0.078 0.000 1.228 86 P CA 0.032 63.096 63.100 -0.061 0.000 0.786 86 P CB 0.817 32.486 31.700 -0.053 0.000 0.927 87 I N 2.370 122.891 120.570 -0.082 0.000 2.406 87 I HA 0.254 4.425 4.170 0.000 0.000 0.290 87 I C -0.083 175.966 176.117 -0.113 0.000 0.999 87 I CA -0.795 60.452 61.300 -0.087 0.000 1.124 87 I CB 1.575 39.539 38.000 -0.059 0.000 1.289 87 I HN 0.209 nan 8.210 nan 0.000 0.441 88 C N 4.147 123.371 119.300 -0.126 0.000 2.255 88 C HA 0.474 4.934 4.460 0.000 0.000 0.326 88 C C 0.854 175.801 174.990 -0.071 0.000 1.258 88 C CA -0.576 58.347 59.018 -0.157 0.000 1.676 88 C CB 0.212 27.935 27.740 -0.027 0.000 2.314 88 C HN 0.767 nan 8.230 nan 0.000 0.509 89 T N 0.103 114.504 114.554 -0.255 0.000 2.837 89 T HA 0.612 4.962 4.350 0.000 0.000 0.285 89 T C -1.126 173.438 174.700 -0.227 0.000 0.984 89 T CA -0.388 61.660 62.100 -0.087 0.000 1.049 89 T CB 0.747 69.572 68.868 -0.072 0.000 0.947 89 T HN 0.711 nan 8.240 nan 0.000 0.472 90 W N 1.643 123.051 121.300 0.180 0.000 2.647 90 W HA 0.530 5.191 4.660 0.000 0.000 0.328 90 W C -0.376 176.201 176.519 0.096 0.000 1.018 90 W CA -1.147 56.289 57.345 0.151 0.000 1.245 90 W CB 1.348 30.873 29.460 0.108 0.000 1.356 90 W HN 0.925 nan 8.180 nan 0.000 0.443 91 C N 5.991 125.449 119.300 0.263 0.000 2.285 91 C HA 0.837 5.297 4.460 0.000 0.000 0.335 91 C C 0.087 175.163 174.990 0.143 0.000 1.267 91 C CA -0.414 58.708 59.018 0.173 0.000 1.762 91 C CB -1.097 26.712 27.740 0.115 0.000 2.365 91 C HN 0.525 nan 8.230 nan 0.000 0.527 92 V N 5.780 125.760 119.914 0.111 0.000 2.709 92 V HA 0.970 5.091 4.120 0.000 0.000 0.308 92 V C 0.529 176.661 176.094 0.064 0.000 1.062 92 V CA 0.497 62.839 62.300 0.069 0.000 0.901 92 V CB 0.910 32.752 31.823 0.032 0.000 1.003 92 V HN 1.872 nan 8.190 nan 0.000 0.425 93 G N 3.811 112.641 108.800 0.050 0.000 4.886 93 G HA2 -0.223 3.738 3.960 0.000 0.000 0.305 93 G HA3 -0.223 3.738 3.960 0.000 0.000 0.305 93 G C 0.134 175.066 174.900 0.053 0.000 1.483 93 G CA 1.164 46.292 45.100 0.047 0.000 1.029 93 G HN 1.998 nan 8.290 nan 0.000 0.746 94 Q N -0.915 118.921 119.800 0.059 0.000 2.522 94 Q HA 0.714 5.054 4.340 0.000 0.000 0.285 94 Q C -1.063 174.972 176.000 0.057 0.000 0.982 94 Q CA -0.353 55.485 55.803 0.059 0.000 0.805 94 Q CB 1.816 30.592 28.738 0.062 0.000 1.457 94 Q HN 2.016 nan 8.270 nan 0.000 0.394 95 A N 0.955 123.803 122.820 0.046 0.000 2.815 95 A HA 0.772 5.092 4.320 0.000 0.000 0.318 95 A C -0.898 176.689 177.584 0.005 0.000 1.186 95 A CA 0.000 52.062 52.037 0.040 0.000 0.754 95 A CB 0.611 19.642 19.000 0.052 0.000 1.151 95 A HN 0.856 nan 8.150 nan 0.000 0.452 96 A N 1.072 123.884 122.820 -0.013 0.000 2.312 96 A HA 0.863 5.183 4.320 0.000 0.000 0.328 96 A C 1.018 178.549 177.584 -0.088 0.000 1.158 96 A CA 0.478 52.461 52.037 -0.090 0.000 0.821 96 A CB 0.735 19.680 19.000 -0.092 0.000 1.170 96 A HN 2.167 nan 8.150 nan 0.000 0.490 97 S N 0.227 115.810 115.700 -0.194 0.000 4.110 97 S HA -0.280 4.191 4.470 0.000 0.000 0.573 97 S C 1.665 176.312 174.600 0.078 0.000 1.936 97 S CA 1.866 60.005 58.200 -0.102 0.000 4.227 97 S CB -1.040 62.135 63.200 -0.042 0.000 0.327 97 S HN 0.860 nan 8.310 nan 0.000 0.532 98 M N 1.666 121.322 119.600 0.094 0.000 2.267 98 M HA -0.047 4.433 4.480 0.000 0.000 0.263 98 M C 2.275 178.608 176.300 0.055 0.000 1.063 98 M CA 2.041 57.391 55.300 0.082 0.000 1.090 98 M CB -2.282 30.355 32.600 0.061 0.000 1.392 98 M HN 0.713 nan 8.290 nan 0.000 0.422 99 G N 0.032 108.860 108.800 0.047 0.000 2.418 99 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 99 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 99 G C 1.635 176.564 174.900 0.048 0.000 1.158 99 G CA 1.323 46.449 45.100 0.044 0.000 0.771 99 G HN 0.603 nan 8.290 nan 0.000 0.545 100 S N 0.105 115.843 115.700 0.064 0.000 2.447 100 S HA 0.068 4.538 4.470 0.000 0.000 0.233 100 S C 2.239 176.892 174.600 0.088 0.000 1.006 100 S CA 0.973 59.230 58.200 0.094 0.000 0.957 100 S CB -0.149 63.118 63.200 0.111 0.000 0.773 100 S HN 0.324 nan 8.310 nan 0.000 0.507 101 L N 0.724 121.958 121.223 0.018 0.000 2.044 101 L HA 0.146 4.487 4.340 0.000 0.000 0.205 101 L C 2.322 179.087 176.870 -0.175 0.000 1.075 101 L CA 1.121 55.783 54.840 -0.297 0.000 0.747 101 L CB -0.283 41.562 42.059 -0.356 0.000 0.903 101 L HN 0.295 nan 8.230 nan 0.000 0.435 102 L N -0.550 120.644 121.223 -0.049 0.000 2.131 102 L HA -0.222 4.118 4.340 0.000 0.000 0.210 102 L C 2.536 179.394 176.870 -0.019 0.000 1.092 102 L CA 0.798 55.637 54.840 -0.002 0.000 0.759 102 L CB -0.621 41.457 42.059 0.032 0.000 0.903 102 L HN 0.369 nan 8.230 nan 0.000 0.435 103 L N 0.534 121.754 121.223 -0.006 0.000 2.027 103 L HA -0.102 4.238 4.340 0.000 0.000 0.206 103 L C 2.564 179.414 176.870 -0.034 0.000 1.074 103 L CA 2.042 56.882 54.840 -0.001 0.000 0.745 103 L CB -0.674 41.403 42.059 0.031 0.000 0.898 103 L HN 0.109 nan 8.230 nan 0.000 0.433 104 A N -0.700 122.097 122.820 -0.038 0.000 2.121 104 A HA 0.142 4.462 4.320 0.000 0.000 0.218 104 A C 2.182 179.700 177.584 -0.111 0.000 1.154 104 A CA 1.088 53.108 52.037 -0.028 0.000 0.679 104 A CB -0.929 18.082 19.000 0.018 0.000 0.795 104 A HN 0.550 nan 8.150 nan 0.000 0.458 105 A N -0.269 122.420 122.820 -0.219 0.000 2.238 105 A HA 0.466 4.786 4.320 0.000 0.000 0.208 105 A C 1.303 178.806 177.584 -0.136 0.000 1.177 105 A CA 0.533 52.355 52.037 -0.360 0.000 0.804 105 A CB -0.797 18.086 19.000 -0.196 0.000 0.823 105 A HN 0.609 nan 8.150 nan 0.000 0.482 106 G N -0.803 107.950 108.800 -0.080 0.000 2.572 106 G HA2 0.399 4.359 3.960 0.000 0.000 0.261 106 G HA3 0.399 4.359 3.960 0.000 0.000 0.261 106 G C 0.062 174.935 174.900 -0.045 0.000 1.197 106 G CA -0.123 44.930 45.100 -0.079 0.000 0.870 106 G HN 0.144 nan 8.290 nan 0.000 0.548 107 T N 2.736 117.249 114.554 -0.068 0.000 2.905 107 T HA 0.173 4.523 4.350 0.000 0.000 0.299 107 T C -2.041 172.623 174.700 -0.060 0.000 1.024 107 T CA 0.017 62.086 62.100 -0.052 0.000 1.151 107 T CB 0.687 69.516 68.868 -0.066 0.000 0.987 107 T HN 0.214 nan 8.240 nan 0.000 0.535 108 P HA 0.156 nan 4.420 nan 0.000 0.262 108 P C 1.007 178.275 177.300 -0.053 0.000 1.182 108 P CA 0.948 64.028 63.100 -0.033 0.000 0.761 108 P CB 0.203 31.888 31.700 -0.024 0.000 0.795 109 G N 2.881 111.641 108.800 -0.066 0.000 2.176 109 G HA2 -0.300 3.660 3.960 0.000 0.000 0.253 109 G HA3 -0.300 3.660 3.960 0.000 0.000 0.253 109 G C 0.472 175.303 174.900 -0.115 0.000 0.979 109 G CA 0.142 45.208 45.100 -0.056 0.000 0.641 109 G HN 0.517 nan 8.290 nan 0.000 0.530 110 M N 0.279 119.738 119.600 -0.235 0.000 2.692 110 M HA 0.317 4.797 4.480 0.000 0.000 0.372 110 M C 0.449 176.262 176.300 -0.812 0.000 1.192 110 M CA -0.159 54.869 55.300 -0.453 0.000 0.928 110 M CB 0.812 33.267 32.600 -0.242 0.000 1.366 110 M HN 0.083 nan 8.290 nan 0.000 0.517 111 R N 0.850 120.929 120.500 -0.702 0.000 2.246 111 R HA 0.457 4.797 4.340 0.000 0.000 0.332 111 R C -0.755 175.191 176.300 -0.591 0.000 0.974 111 R CA -0.366 55.399 56.100 -0.559 0.000 0.837 111 R CB 0.946 31.107 30.300 -0.232 0.000 1.145 111 R HN 0.184 nan 8.270 nan 0.000 0.467 112 H N -0.138 118.718 119.070 -0.357 0.000 2.812 112 H HA 0.584 5.140 4.556 0.000 0.000 0.355 112 H C -0.509 174.774 175.328 -0.075 0.000 1.207 112 H CA -1.064 54.815 56.048 -0.282 0.000 1.217 112 H CB 2.338 31.754 29.762 -0.576 0.000 1.874 112 H HN 0.456 nan 8.280 nan 0.000 0.581 113 S N 0.163 115.962 115.700 0.166 0.000 2.550 113 S HA 0.476 4.946 4.470 0.000 0.000 0.270 113 S C -1.124 173.557 174.600 0.134 0.000 1.145 113 S CA -0.757 57.531 58.200 0.147 0.000 0.852 113 S CB 1.002 64.257 63.200 0.092 0.000 1.119 113 S HN 0.426 nan 8.310 nan 0.000 0.465 114 L N 3.062 124.351 121.223 0.109 0.000 2.439 114 L HA 0.400 4.740 4.340 0.000 0.000 0.259 114 L C -1.473 175.417 176.870 0.035 0.000 1.129 114 L CA -2.255 52.622 54.840 0.061 0.000 0.803 114 L CB 0.736 42.817 42.059 0.037 0.000 1.161 114 L HN 0.533 nan 8.230 nan 0.000 0.462 115 P HA -0.136 nan 4.420 nan 0.000 0.217 115 P C 0.479 177.783 177.300 0.007 0.000 1.148 115 P CA 1.373 64.474 63.100 0.000 0.000 0.828 115 P CB 0.181 31.866 31.700 -0.024 0.000 0.783 116 N N -1.873 116.832 118.700 0.009 0.000 2.204 116 N HA 0.125 4.865 4.740 0.000 0.000 0.219 116 N C 0.029 175.552 175.510 0.022 0.000 1.151 116 N CA 0.110 53.167 53.050 0.012 0.000 0.867 116 N CB 0.372 38.862 38.487 0.004 0.000 1.043 116 N HN 0.084 nan 8.380 nan 0.000 0.516 117 S N 1.254 116.974 115.700 0.033 0.000 2.596 117 S HA 0.242 4.712 4.470 0.000 0.000 0.260 117 S C 0.662 175.289 174.600 0.045 0.000 1.336 117 S CA -0.197 58.029 58.200 0.044 0.000 0.993 117 S CB 0.795 64.029 63.200 0.057 0.000 0.923 117 S HN 0.438 nan 8.310 nan 0.000 0.567 118 R N -0.280 120.254 120.500 0.055 0.000 2.621 118 R HA 0.720 5.060 4.340 0.000 0.000 0.284 118 R C -1.905 174.434 176.300 0.065 0.000 0.998 118 R CA -0.696 55.446 56.100 0.070 0.000 0.895 118 R CB 0.586 30.943 30.300 0.095 0.000 1.195 118 R HN 0.360 nan 8.270 nan 0.000 0.450 119 I N 3.062 123.658 120.570 0.044 0.000 2.648 119 I HA 0.557 4.727 4.170 0.000 0.000 0.304 119 I C -0.255 175.804 176.117 -0.096 0.000 1.009 119 I CA -0.905 60.388 61.300 -0.011 0.000 1.114 119 I CB 2.057 40.049 38.000 -0.013 0.000 1.293 119 I HN 0.686 nan 8.210 nan 0.000 0.449 120 M N 6.972 126.451 119.600 -0.202 0.000 2.365 120 M HA 0.584 5.064 4.480 0.000 0.000 0.287 120 M C -2.029 174.032 176.300 -0.398 0.000 1.154 120 M CA -0.490 54.545 55.300 -0.440 0.000 0.941 120 M CB 2.211 34.357 32.600 -0.757 0.000 1.704 120 M HN 0.591 nan 8.290 nan 0.000 0.479 121 I N 1.618 121.923 120.570 -0.440 0.000 2.828 121 I HA 0.828 4.998 4.170 0.000 0.000 0.302 121 I C -1.297 174.653 176.117 -0.280 0.000 1.101 121 I CA -0.563 60.509 61.300 -0.380 0.000 1.031 121 I CB 2.666 40.378 38.000 -0.480 0.000 1.231 121 I HN 0.930 nan 8.210 nan 0.000 0.427 122 H N 1.775 120.728 119.070 -0.196 0.000 3.005 122 H HA 0.293 4.849 4.556 0.000 0.000 0.311 122 H C -1.842 173.479 175.328 -0.011 0.000 1.366 122 H CA -1.257 54.727 56.048 -0.107 0.000 1.210 122 H CB 1.116 30.814 29.762 -0.108 0.000 1.894 122 H HN 0.836 nan 8.280 nan 0.000 0.520 123 Q N 1.555 121.424 119.800 0.114 0.000 2.454 123 Q HA 0.377 4.717 4.340 0.000 0.000 0.247 123 Q C -2.319 173.580 176.000 -0.169 0.000 1.028 123 Q CA -1.691 54.128 55.803 0.026 0.000 0.910 123 Q CB 0.450 29.198 28.738 0.017 0.000 1.276 123 Q HN 0.405 nan 8.270 nan 0.000 0.489 124 P HA 0.067 nan 4.420 nan 0.000 0.272 124 P C -0.850 176.350 177.300 -0.166 0.000 1.240 124 P CA -0.265 62.750 63.100 -0.141 0.000 0.791 124 P CB 1.212 32.860 31.700 -0.086 0.000 0.978 125 S N -1.024 114.591 115.700 -0.142 0.000 2.667 125 S HA 0.883 5.354 4.470 0.000 0.000 0.292 125 S C 0.034 174.594 174.600 -0.067 0.000 1.126 125 S CA -0.145 57.989 58.200 -0.111 0.000 0.881 125 S CB 1.960 65.087 63.200 -0.122 0.000 1.132 125 S HN 0.903 nan 8.310 nan 0.000 0.492 126 G N -0.560 108.209 108.800 -0.051 0.000 2.393 126 G HA2 0.590 4.550 3.960 0.000 0.000 0.264 126 G HA3 0.590 4.550 3.960 0.000 0.000 0.264 126 G C -0.957 173.926 174.900 -0.028 0.000 1.221 126 G CA 0.024 45.103 45.100 -0.035 0.000 0.912 126 G HN 1.065 nan 8.290 nan 0.000 0.483 127 G N -1.444 107.342 108.800 -0.023 0.000 2.690 127 G HA2 0.906 4.867 3.960 0.000 0.000 0.293 127 G HA3 0.906 4.867 3.960 0.000 0.000 0.293 127 G C -1.047 173.842 174.900 -0.017 0.000 1.399 127 G CA 0.505 45.594 45.100 -0.019 0.000 0.890 127 G HN 1.868 nan 8.290 nan 0.000 0.485 128 A N 0.531 123.342 122.820 -0.015 0.000 2.449 128 A HA 0.972 5.292 4.320 0.000 0.000 0.302 128 A C -0.483 177.095 177.584 -0.011 0.000 1.048 128 A CA -0.710 51.318 52.037 -0.014 0.000 0.708 128 A CB 2.140 21.131 19.000 -0.016 0.000 1.274 128 A HN 1.008 nan 8.150 nan 0.000 0.410 129 R N 0.883 121.377 120.500 -0.010 0.000 2.634 129 R HA 0.589 4.929 4.340 0.000 0.000 0.263 129 R C -0.108 176.188 176.300 -0.007 0.000 1.060 129 R CA 0.440 56.535 56.100 -0.008 0.000 0.898 129 R CB 1.741 32.037 30.300 -0.007 0.000 1.253 129 R HN 2.517 nan 8.270 nan 0.000 0.461 130 G N 1.757 110.553 108.800 -0.006 0.000 2.280 130 G HA2 -0.103 3.857 3.960 0.000 0.000 0.277 130 G HA3 -0.103 3.857 3.960 0.000 0.000 0.277 130 G C -1.420 173.477 174.900 -0.005 0.000 1.288 130 G CA -0.859 44.237 45.100 -0.006 0.000 1.075 130 G HN 0.554 nan 8.290 nan 0.000 0.480 131 Q N -0.017 119.780 119.800 -0.005 0.000 2.432 131 Q HA 0.442 4.782 4.340 0.000 0.000 0.264 131 Q C 1.851 177.848 176.000 -0.005 0.000 1.035 131 Q CA 0.254 56.054 55.803 -0.005 0.000 0.908 131 Q CB 1.080 29.815 28.738 -0.004 0.000 1.280 131 Q HN 1.209 nan 8.270 nan 0.000 0.455 132 A N 2.059 124.876 122.820 -0.005 0.000 1.927 132 A HA -0.234 4.086 4.320 0.000 0.000 0.220 132 A C 2.045 179.625 177.584 -0.006 0.000 1.185 132 A CA 2.409 54.442 52.037 -0.006 0.000 0.639 132 A CB -0.846 18.151 19.000 -0.005 0.000 0.820 132 A HN 0.854 nan 8.150 nan 0.000 0.451 133 T N 0.088 114.638 114.554 -0.005 0.000 2.759 133 T HA -0.134 4.216 4.350 0.000 0.000 0.269 133 T C 1.471 176.167 174.700 -0.007 0.000 1.042 133 T CA 1.541 63.638 62.100 -0.006 0.000 1.140 133 T CB -0.378 68.487 68.868 -0.005 0.000 0.864 133 T HN 0.518 nan 8.240 nan 0.000 0.455 134 D N 0.728 121.124 120.400 -0.007 0.000 2.149 134 D HA 0.063 4.703 4.640 0.000 0.000 0.201 134 D C 2.138 178.433 176.300 -0.009 0.000 0.972 134 D CA 0.611 54.606 54.000 -0.008 0.000 0.835 134 D CB -0.202 40.594 40.800 -0.007 0.000 0.966 134 D HN 0.359 nan 8.370 nan 0.000 0.476 135 I N 1.483 122.048 120.570 -0.009 0.000 2.226 135 I HA -0.261 3.909 4.170 0.000 0.000 0.245 135 I C 2.552 178.662 176.117 -0.012 0.000 1.100 135 I CA 0.945 62.239 61.300 -0.010 0.000 1.374 135 I CB -0.190 37.804 38.000 -0.009 0.000 1.057 135 I HN -0.086 nan 8.210 nan 0.000 0.413 136 A N 1.061 123.875 122.820 -0.010 0.000 1.908 136 A HA -0.197 4.123 4.320 0.000 0.000 0.218 136 A C 2.292 179.868 177.584 -0.012 0.000 1.181 136 A CA 1.567 53.598 52.037 -0.011 0.000 0.627 136 A CB -0.831 18.164 19.000 -0.009 0.000 0.818 136 A HN 0.383 nan 8.150 nan 0.000 0.445 137 I N -0.845 119.718 120.570 -0.011 0.000 2.179 137 I HA -0.328 3.842 4.170 0.000 0.000 0.242 137 I C 2.816 178.924 176.117 -0.015 0.000 1.088 137 I CA 1.760 63.053 61.300 -0.012 0.000 1.357 137 I CB -0.405 37.589 38.000 -0.010 0.000 1.051 137 I HN 0.425 nan 8.210 nan 0.000 0.409 138 Q N 0.351 120.143 119.800 -0.015 0.000 2.119 138 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 138 Q C 2.412 178.399 176.000 -0.022 0.000 0.972 138 Q CA 1.666 57.458 55.803 -0.018 0.000 0.847 138 Q CB -0.243 28.485 28.738 -0.017 0.000 0.903 138 Q HN 0.570 nan 8.270 nan 0.000 0.433 139 A N 1.008 123.815 122.820 -0.021 0.000 1.902 139 A HA -0.258 4.062 4.320 0.000 0.000 0.217 139 A C 1.937 179.505 177.584 -0.028 0.000 1.181 139 A CA 1.610 53.632 52.037 -0.025 0.000 0.623 139 A CB -0.517 18.471 19.000 -0.020 0.000 0.818 139 A HN 0.431 nan 8.150 nan 0.000 0.443 140 E N -0.566 119.620 120.200 -0.023 0.000 2.110 140 E HA -0.253 4.097 4.350 0.000 0.000 0.193 140 E C 1.951 178.534 176.600 -0.028 0.000 0.988 140 E CA 1.425 57.810 56.400 -0.023 0.000 0.804 140 E CB -0.065 29.624 29.700 -0.017 0.000 0.745 140 E HN 0.583 nan 8.360 nan 0.000 0.458 141 E N 1.056 121.240 120.200 -0.027 0.000 2.047 141 E HA -0.135 4.216 4.350 0.000 0.000 0.191 141 E C 1.972 178.548 176.600 -0.040 0.000 0.987 141 E CA 1.015 57.398 56.400 -0.029 0.000 0.799 141 E CB -0.384 29.302 29.700 -0.024 0.000 0.752 141 E HN 0.409 nan 8.360 nan 0.000 0.449 142 I N -0.269 120.275 120.570 -0.044 0.000 2.493 142 I HA -0.207 3.963 4.170 0.000 0.000 0.254 142 I C 1.470 177.539 176.117 -0.079 0.000 1.160 142 I CA 0.755 62.020 61.300 -0.058 0.000 1.445 142 I CB 0.042 38.009 38.000 -0.056 0.000 1.086 142 I HN 0.203 nan 8.210 nan 0.000 0.433 143 M N 0.187 119.745 119.600 -0.071 0.000 2.254 143 M HA -0.146 4.335 4.480 0.000 0.000 0.265 143 M C 2.079 178.323 176.300 -0.093 0.000 1.066 143 M CA 1.532 56.781 55.300 -0.085 0.000 1.123 143 M CB -0.943 31.622 32.600 -0.058 0.000 1.388 143 M HN 0.137 nan 8.290 nan 0.000 0.425 144 K N -0.180 120.180 120.400 -0.067 0.000 2.097 144 K HA -0.122 4.198 4.320 0.000 0.000 0.205 144 K C 1.947 178.503 176.600 -0.073 0.000 1.050 144 K CA 0.810 57.062 56.287 -0.057 0.000 0.938 144 K CB -0.268 32.211 32.500 -0.036 0.000 0.718 144 K HN 0.082 nan 8.250 nan 0.000 0.442 145 L N 2.156 123.333 121.223 -0.077 0.000 2.017 145 L HA -0.200 4.140 4.340 0.000 0.000 0.208 145 L C 2.259 179.050 176.870 -0.131 0.000 1.073 145 L CA 1.814 56.606 54.840 -0.080 0.000 0.745 145 L CB -0.423 41.595 42.059 -0.067 0.000 0.894 145 L HN 0.046 nan 8.230 nan 0.000 0.432 146 K N -0.393 119.886 120.400 -0.201 0.000 2.009 146 K HA -0.292 4.028 4.320 0.000 0.000 0.210 146 K C 2.339 178.627 176.600 -0.521 0.000 1.049 146 K CA 2.136 58.182 56.287 -0.401 0.000 0.929 146 K CB -0.230 32.017 32.500 -0.421 0.000 0.714 146 K HN 0.278 nan 8.250 nan 0.000 0.440 147 K N 0.641 120.860 120.400 -0.302 0.000 2.097 147 K HA -0.211 4.110 4.320 0.000 0.000 0.205 147 K C 2.291 178.873 176.600 -0.030 0.000 1.050 147 K CA 1.510 57.711 56.287 -0.144 0.000 0.938 147 K CB -0.025 32.443 32.500 -0.052 0.000 0.718 147 K HN 0.269 nan 8.250 nan 0.000 0.442 148 Q N 0.573 120.344 119.800 -0.048 0.000 2.061 148 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 148 Q C 2.064 178.071 176.000 0.012 0.000 0.984 148 Q CA 1.637 57.433 55.803 -0.013 0.000 0.846 148 Q CB -0.055 28.665 28.738 -0.031 0.000 0.902 148 Q HN 0.375 nan 8.270 nan 0.000 0.421 149 L N -0.486 120.746 121.223 0.015 0.000 2.056 149 L HA -0.190 4.150 4.340 0.000 0.000 0.207 149 L C 2.382 179.475 176.870 0.371 0.000 1.078 149 L CA 0.822 55.739 54.840 0.129 0.000 0.749 149 L CB -0.585 41.563 42.059 0.148 0.000 0.901 149 L HN 0.293 nan 8.230 nan 0.000 0.433 150 Y N 0.593 120.973 120.300 0.133 0.000 2.207 150 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 150 Y C 2.395 178.374 175.900 0.132 0.000 1.156 150 Y CA 1.011 59.192 58.100 0.135 0.000 1.182 150 Y CB -1.220 37.279 38.460 0.064 0.000 0.979 150 Y HN 0.352 nan 8.280 nan 0.000 0.521 151 N N -0.159 118.688 118.700 0.245 0.000 2.142 151 N HA -0.145 4.595 4.740 0.000 0.000 0.186 151 N C 1.834 177.419 175.510 0.126 0.000 1.023 151 N CA 1.109 54.247 53.050 0.146 0.000 0.852 151 N CB -0.237 38.306 38.487 0.092 0.000 0.998 151 N HN 0.210 nan 8.380 nan 0.000 0.424 152 I N 0.106 120.726 120.570 0.084 0.000 2.179 152 I HA -0.298 3.872 4.170 0.000 0.000 0.242 152 I C 1.635 177.805 176.117 0.089 0.000 1.088 152 I CA 1.301 62.600 61.300 -0.001 0.000 1.357 152 I CB -0.312 37.483 38.000 -0.340 0.000 1.051 152 I HN 0.189 nan 8.210 nan 0.000 0.409 153 Y N 0.700 121.056 120.300 0.093 0.000 2.145 153 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 153 Y C 2.682 178.644 175.900 0.103 0.000 1.145 153 Y CA 1.543 59.715 58.100 0.119 0.000 1.148 153 Y CB -0.606 37.926 38.460 0.120 0.000 0.981 153 Y HN 0.130 nan 8.280 nan 0.000 0.507 154 A N 0.299 123.255 122.820 0.227 0.000 1.892 154 A HA -0.306 4.015 4.320 0.000 0.000 0.218 154 A C 2.226 179.844 177.584 0.056 0.000 1.188 154 A CA 2.200 54.295 52.037 0.096 0.000 0.631 154 A CB -0.770 18.271 19.000 0.067 0.000 0.822 154 A HN 0.465 nan 8.150 nan 0.000 0.447 155 K N -1.387 119.051 120.400 0.064 0.000 2.057 155 K HA -0.235 4.085 4.320 0.000 0.000 0.207 155 K C 1.799 178.329 176.600 -0.117 0.000 1.049 155 K CA 1.957 58.225 56.287 -0.032 0.000 0.931 155 K CB -0.276 32.200 32.500 -0.040 0.000 0.714 155 K HN 0.652 nan 8.250 nan 0.000 0.440 156 H N -1.009 118.082 119.070 0.035 0.000 2.512 156 H HA 0.010 4.566 4.556 0.000 0.000 0.279 156 H C 1.743 177.087 175.328 0.027 0.000 0.999 156 H CA 1.618 57.684 56.048 0.030 0.000 1.283 156 H CB 0.451 30.231 29.762 0.030 0.000 1.421 156 H HN 0.437 nan 8.280 nan 0.000 0.554 157 T N -2.382 112.249 114.554 0.127 0.000 3.044 157 T HA 0.120 4.470 4.350 0.000 0.000 0.250 157 T C 0.944 175.608 174.700 -0.061 0.000 1.081 157 T CA -0.005 62.124 62.100 0.047 0.000 1.040 157 T CB 0.152 69.042 68.868 0.038 0.000 0.962 157 T HN 0.210 nan 8.240 nan 0.000 0.506 158 K N 0.149 120.518 120.400 -0.051 0.000 3.407 158 K HA -0.141 4.180 4.320 0.000 0.000 0.312 158 K C -0.264 176.267 176.600 -0.114 0.000 1.302 158 K CA 0.631 56.873 56.287 -0.075 0.000 0.931 158 K CB -0.985 31.473 32.500 -0.070 0.000 1.257 158 K HN 0.451 nan 8.250 nan 0.000 0.454 159 Q N 0.737 120.440 119.800 -0.160 0.000 2.260 159 Q HA 0.230 4.571 4.340 0.000 0.000 0.238 159 Q C 0.628 176.555 176.000 -0.122 0.000 0.948 159 Q CA 0.078 55.750 55.803 -0.217 0.000 0.895 159 Q CB 1.485 29.979 28.738 -0.407 0.000 1.218 159 Q HN 0.318 nan 8.270 nan 0.000 0.470 160 S N 0.153 115.788 115.700 -0.108 0.000 2.603 160 S HA 0.200 4.670 4.470 0.000 0.000 0.268 160 S C 1.369 175.935 174.600 -0.056 0.000 1.317 160 S CA -0.590 57.571 58.200 -0.064 0.000 1.012 160 S CB 0.462 63.630 63.200 -0.053 0.000 0.926 160 S HN 0.615 nan 8.310 nan 0.000 0.539 161 L N 0.837 122.044 121.223 -0.027 0.000 2.127 161 L HA -0.173 4.167 4.340 0.000 0.000 0.211 161 L C 3.045 179.886 176.870 -0.049 0.000 1.089 161 L CA 1.778 56.608 54.840 -0.017 0.000 0.757 161 L CB -0.523 41.553 42.059 0.027 0.000 0.899 161 L HN 0.910 nan 8.230 nan 0.000 0.434 162 Q N -0.255 119.522 119.800 -0.038 0.000 2.079 162 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 162 Q C 2.208 178.173 176.000 -0.058 0.000 0.974 162 Q CA 1.629 57.410 55.803 -0.038 0.000 0.840 162 Q CB 0.090 28.815 28.738 -0.022 0.000 0.898 162 Q HN 0.324 nan 8.270 nan 0.000 0.430 163 V N 1.141 121.017 119.914 -0.063 0.000 2.307 163 V HA -0.261 3.859 4.120 0.000 0.000 0.245 163 V C 2.400 178.465 176.094 -0.048 0.000 1.045 163 V CA 1.261 63.532 62.300 -0.048 0.000 1.024 163 V CB -0.500 31.271 31.823 -0.087 0.000 0.651 163 V HN 0.437 nan 8.190 nan 0.000 0.449 164 I N 0.225 120.728 120.570 -0.111 0.000 2.127 164 I HA -0.254 3.917 4.170 0.000 0.000 0.241 164 I C 2.551 178.376 176.117 -0.487 0.000 1.075 164 I CA 1.788 62.959 61.300 -0.216 0.000 1.334 164 I CB -1.325 36.528 38.000 -0.244 0.000 1.040 164 I HN 0.460 nan 8.210 nan 0.000 0.405 165 E N 0.252 120.147 120.200 -0.508 0.000 2.070 165 E HA -0.240 4.111 4.350 0.000 0.000 0.197 165 E C 2.337 178.813 176.600 -0.207 0.000 1.004 165 E CA 1.849 57.967 56.400 -0.470 0.000 0.805 165 E CB -0.188 29.446 29.700 -0.109 0.000 0.744 165 E HN 0.336 nan 8.360 nan 0.000 0.451 166 S N -0.034 115.594 115.700 -0.119 0.000 2.368 166 S HA -0.115 4.355 4.470 0.000 0.000 0.224 166 S C 2.012 176.579 174.600 -0.055 0.000 1.029 166 S CA 1.096 59.264 58.200 -0.053 0.000 0.988 166 S CB -0.086 63.100 63.200 -0.024 0.000 0.838 166 S HN 0.330 nan 8.310 nan 0.000 0.462 167 A N 0.636 123.415 122.820 -0.068 0.000 2.014 167 A HA 0.238 4.558 4.320 0.000 0.000 0.218 167 A C 2.041 179.544 177.584 -0.135 0.000 1.163 167 A CA 0.979 52.969 52.037 -0.078 0.000 0.652 167 A CB -0.375 18.615 19.000 -0.016 0.000 0.808 167 A HN 0.626 nan 8.150 nan 0.000 0.449 168 M N -1.279 118.221 119.600 -0.165 0.000 2.428 168 M HA 0.072 4.552 4.480 0.000 0.000 0.239 168 M C 1.625 177.951 176.300 0.043 0.000 1.121 168 M CA 0.391 55.637 55.300 -0.090 0.000 1.019 168 M CB 0.329 32.864 32.600 -0.109 0.000 1.485 168 M HN 0.407 nan 8.290 nan 0.000 0.484 169 E N 1.364 121.582 120.200 0.031 0.000 2.130 169 E HA -0.089 4.261 4.350 0.000 0.000 0.196 169 E C 0.489 177.112 176.600 0.037 0.000 0.998 169 E CA 1.301 57.737 56.400 0.061 0.000 0.806 169 E CB 0.419 30.142 29.700 0.038 0.000 0.738 169 E HN 0.156 nan 8.360 nan 0.000 0.459 170 R N 0.449 120.963 120.500 0.023 0.000 2.939 170 R HA 0.268 4.609 4.340 0.000 0.000 0.254 170 R C -0.847 175.473 176.300 0.034 0.000 1.123 170 R CA -0.804 55.314 56.100 0.030 0.000 1.020 170 R CB 0.408 30.724 30.300 0.027 0.000 1.206 170 R HN 0.043 nan 8.270 nan 0.000 0.491 171 D N 1.666 122.101 120.400 0.058 0.000 2.450 171 D HA 0.027 4.667 4.640 0.000 0.000 0.247 171 D C 0.127 176.358 176.300 -0.115 0.000 1.162 171 D CA 0.409 54.392 54.000 -0.027 0.000 0.879 171 D CB 0.674 41.478 40.800 0.006 0.000 1.163 171 D HN 0.051 nan 8.370 nan 0.000 0.472 172 R N 2.780 123.117 120.500 -0.271 0.000 2.388 172 R HA 0.236 4.576 4.340 0.000 0.000 0.314 172 R C -1.646 174.445 176.300 -0.349 0.000 0.959 172 R CA -0.604 55.357 56.100 -0.232 0.000 0.851 172 R CB -0.082 30.066 30.300 -0.254 0.000 1.168 172 R HN 0.243 nan 8.270 nan 0.000 0.472 173 Y N 4.141 124.368 120.300 -0.122 0.000 2.310 173 Y HA 0.526 5.076 4.550 -0.000 0.000 0.326 173 Y C 0.433 176.263 175.900 -0.116 0.000 1.151 173 Y CA -0.280 57.754 58.100 -0.110 0.000 1.195 173 Y CB 1.551 39.968 38.460 -0.072 0.000 1.210 173 Y HN 0.335 nan 8.280 nan 0.000 0.483 174 M N 1.852 121.472 119.600 0.032 0.000 2.433 174 M HA 0.347 4.827 4.480 0.000 0.000 0.290 174 M C -0.504 175.810 176.300 0.023 0.000 1.173 174 M CA -0.856 54.436 55.300 -0.012 0.000 0.905 174 M CB 2.451 34.993 32.600 -0.098 0.000 1.692 174 M HN 0.693 nan 8.290 nan 0.000 0.462 175 S N 0.972 116.686 115.700 0.022 0.000 2.624 175 S HA 0.417 4.887 4.470 0.000 0.000 0.263 175 S C -2.274 172.343 174.600 0.029 0.000 1.287 175 S CA -0.961 57.255 58.200 0.027 0.000 0.990 175 S CB 0.486 63.699 63.200 0.022 0.000 0.950 175 S HN 0.450 nan 8.310 nan 0.000 0.561 176 P HA -0.063 nan 4.420 nan 0.000 0.216 176 P C 1.516 178.842 177.300 0.044 0.000 1.150 176 P CA 1.202 64.326 63.100 0.041 0.000 0.837 176 P CB 0.004 31.728 31.700 0.041 0.000 0.786 177 M N -1.032 118.591 119.600 0.038 0.000 2.254 177 M HA -0.075 4.406 4.480 0.000 0.000 0.265 177 M C 1.780 178.110 176.300 0.051 0.000 1.066 177 M CA 1.580 56.904 55.300 0.041 0.000 1.123 177 M CB -1.389 31.230 32.600 0.032 0.000 1.388 177 M HN 0.078 nan 8.290 nan 0.000 0.425 178 E N 0.222 120.450 120.200 0.046 0.000 2.107 178 E HA -0.052 4.298 4.350 0.000 0.000 0.191 178 E C 2.080 178.733 176.600 0.088 0.000 0.982 178 E CA 1.080 57.514 56.400 0.057 0.000 0.809 178 E CB -0.071 29.645 29.700 0.027 0.000 0.756 178 E HN 0.467 nan 8.360 nan 0.000 0.459 179 A N 1.368 124.229 122.820 0.067 0.000 1.930 179 A HA -0.247 4.073 4.320 0.000 0.000 0.217 179 A C 2.135 179.805 177.584 0.143 0.000 1.175 179 A CA 1.469 53.565 52.037 0.098 0.000 0.627 179 A CB -0.426 18.609 19.000 0.058 0.000 0.815 179 A HN 0.220 nan 8.150 nan 0.000 0.443 180 Q N -0.381 119.479 119.800 0.099 0.000 2.079 180 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 180 Q C 2.029 178.084 176.000 0.092 0.000 0.974 180 Q CA 1.757 57.610 55.803 0.084 0.000 0.840 180 Q CB -0.192 28.582 28.738 0.060 0.000 0.898 180 Q HN 0.783 nan 8.270 nan 0.000 0.430 181 E N -0.658 119.603 120.200 0.102 0.000 2.106 181 E HA -0.187 4.163 4.350 0.000 0.000 0.192 181 E C 1.586 178.258 176.600 0.119 0.000 0.984 181 E CA 0.849 57.305 56.400 0.093 0.000 0.806 181 E CB -0.128 29.627 29.700 0.092 0.000 0.750 181 E HN 0.418 nan 8.360 nan 0.000 0.458 182 F N -0.209 119.749 119.950 0.012 0.000 2.325 182 F HA 0.066 4.593 4.527 0.000 0.000 0.299 182 F C 1.480 177.295 175.800 0.025 0.000 1.090 182 F CA 1.693 59.700 58.000 0.012 0.000 1.392 182 F CB 0.458 39.464 39.000 0.009 0.000 1.053 182 F HN 0.202 nan 8.300 nan 0.000 0.521 183 G N -0.126 108.755 108.800 0.135 0.000 2.168 183 G HA2 -0.251 3.709 3.960 0.000 0.000 0.197 183 G HA3 -0.251 3.709 3.960 0.000 0.000 0.197 183 G C 1.038 176.025 174.900 0.145 0.000 0.997 183 G CA 0.220 45.363 45.100 0.071 0.000 0.658 183 G HN 0.404 nan 8.290 nan 0.000 0.513 184 I N -0.153 120.549 120.570 0.220 0.000 2.617 184 I HA 0.205 4.375 4.170 0.000 0.000 0.256 184 I C 1.129 177.304 176.117 0.097 0.000 1.167 184 I CA 1.320 62.736 61.300 0.194 0.000 1.469 184 I CB -0.011 38.117 38.000 0.213 0.000 1.098 184 I HN 0.378 nan 8.210 nan 0.000 0.436 185 L N -4.604 116.663 121.223 0.073 0.000 2.479 185 L HA 0.551 4.892 4.340 0.000 0.000 0.255 185 L C -0.355 176.524 176.870 0.016 0.000 1.026 185 L CA -0.639 54.211 54.840 0.017 0.000 0.842 185 L CB 0.857 42.925 42.059 0.015 0.000 1.444 185 L HN -0.273 nan 8.230 nan 0.000 0.409 186 D N -0.401 119.988 120.400 -0.018 0.000 2.394 186 D HA 0.150 4.790 4.640 0.000 0.000 0.226 186 D C -0.229 176.104 176.300 0.054 0.000 0.990 186 D CA 0.874 54.878 54.000 0.007 0.000 0.902 186 D CB 0.656 41.441 40.800 -0.025 0.000 1.038 186 D HN 0.543 nan 8.370 nan 0.000 0.499 187 K N 0.692 121.160 120.400 0.113 0.000 2.422 187 K HA 0.551 4.871 4.320 0.000 0.000 0.251 187 K C -1.126 175.537 176.600 0.105 0.000 0.933 187 K CA -0.652 55.714 56.287 0.132 0.000 0.798 187 K CB 3.628 36.233 32.500 0.174 0.000 1.238 187 K HN -0.287 nan 8.250 nan 0.000 0.428 188 V N 4.149 124.097 119.914 0.057 0.000 2.293 188 V HA 0.238 4.358 4.120 0.000 0.000 0.275 188 V C -0.626 175.481 176.094 0.020 0.000 1.021 188 V CA -0.830 61.497 62.300 0.045 0.000 0.815 188 V CB 0.507 32.352 31.823 0.036 0.000 1.025 188 V HN 0.542 nan 8.190 nan 0.000 0.448 189 L N 4.550 125.784 121.223 0.019 0.000 2.395 189 L HA 0.375 4.715 4.340 0.000 0.000 0.269 189 L C 1.054 177.901 176.870 -0.038 0.000 1.133 189 L CA 0.519 55.359 54.840 -0.000 0.000 0.812 189 L CB 1.460 43.538 42.059 0.031 0.000 1.125 189 L HN 0.394 nan 8.230 nan 0.000 0.452 190 V N 0.299 120.163 119.914 -0.083 0.000 3.212 190 V HA 0.236 4.357 4.120 0.000 0.000 0.244 190 V C 0.022 175.813 176.094 -0.506 0.000 1.151 190 V CA 0.395 62.545 62.300 -0.250 0.000 1.119 190 V CB -0.225 31.485 31.823 -0.188 0.000 0.838 190 V HN 0.691 nan 8.190 nan 0.000 0.470 191 H N -0.883 118.191 119.070 0.007 0.000 3.068 191 H HA 0.353 4.910 4.556 0.000 0.000 0.342 191 H C -2.842 172.486 175.328 0.001 0.000 1.284 191 H CA -1.120 54.926 56.048 -0.003 0.000 1.181 191 H CB 2.125 31.884 29.762 -0.005 0.000 1.898 191 H HN -0.022 nan 8.280 nan 0.000 0.540 192 P HA 0.197 nan 4.420 nan 0.000 0.289 192 P C -2.648 174.693 177.300 0.068 0.000 1.299 192 P CA -1.777 61.367 63.100 0.074 0.000 0.766 192 P CB -0.346 31.370 31.700 0.027 0.000 1.226 193 P HA 0.017 nan 4.420 nan 0.000 0.257 193 P C 0.113 177.419 177.300 0.010 0.000 1.189 193 P CA 0.897 64.016 63.100 0.033 0.000 0.780 193 P CB -0.199 31.520 31.700 0.031 0.000 0.772 194 Q N 1.741 121.539 119.800 -0.002 0.000 2.500 194 Q HA 0.084 4.424 4.340 0.000 0.000 0.215 194 Q C 0.168 176.149 176.000 -0.031 0.000 1.062 194 Q CA -0.554 55.223 55.803 -0.043 0.000 0.996 194 Q CB 0.250 28.944 28.738 -0.074 0.000 1.239 194 Q HN 0.378 nan 8.270 nan 0.000 0.578 195 D N -0.757 119.617 120.400 -0.043 0.000 2.502 195 D HA 0.096 4.736 4.640 0.000 0.000 0.249 195 D C 0.807 177.096 176.300 -0.018 0.000 1.188 195 D CA 1.952 55.934 54.000 -0.029 0.000 0.890 195 D CB -0.129 40.651 40.800 -0.033 0.000 1.140 195 D HN 0.684 nan 8.370 nan 0.000 0.505 196 G N 3.311 112.105 108.800 -0.010 0.000 2.253 196 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 196 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 196 G C 0.209 175.109 174.900 0.000 0.000 0.998 196 G CA 0.050 45.147 45.100 -0.005 0.000 0.621 196 G HN 0.549 nan 8.290 nan 0.000 0.524 197 E N 0.797 120.998 120.200 0.001 0.000 2.266 197 E HA 0.367 4.718 4.350 0.000 0.000 0.277 197 E C 0.365 176.973 176.600 0.014 0.000 1.018 197 E CA -0.591 55.814 56.400 0.008 0.000 0.840 197 E CB 1.165 30.871 29.700 0.010 0.000 1.082 197 E HN 0.220 nan 8.360 nan 0.000 0.395 198 D N 1.002 121.413 120.400 0.018 0.000 2.240 198 D HA -0.021 4.619 4.640 0.000 0.000 0.206 198 D C -0.000 176.318 176.300 0.031 0.000 0.963 198 D CA 0.940 54.954 54.000 0.023 0.000 0.863 198 D CB 0.711 41.524 40.800 0.022 0.000 0.973 198 D HN 0.338 nan 8.370 nan 0.000 0.501 199 E N 0.995 121.213 120.200 0.031 0.000 2.235 199 E HA 0.333 4.684 4.350 0.000 0.000 0.265 199 E C -2.257 174.367 176.600 0.039 0.000 0.940 199 E CA -1.947 54.475 56.400 0.037 0.000 0.819 199 E CB 1.737 31.457 29.700 0.033 0.000 1.206 199 E HN 0.005 nan 8.360 nan 0.000 0.409 200 P HA 0.100 nan 4.420 nan 0.000 0.274 200 P C -0.422 176.907 177.300 0.049 0.000 1.246 200 P CA -0.276 62.854 63.100 0.051 0.000 0.795 200 P CB 0.482 32.207 31.700 0.043 0.000 1.006 201 T N 1.747 116.344 114.554 0.073 0.000 2.806 201 T HA 0.472 4.822 4.350 0.000 0.000 0.290 201 T C 0.219 174.942 174.700 0.039 0.000 0.966 201 T CA -0.230 61.912 62.100 0.070 0.000 1.060 201 T CB 0.032 68.977 68.868 0.127 0.000 0.927 201 T HN 0.189 nan 8.240 nan 0.000 0.485 202 L N 2.573 123.811 121.223 0.026 0.000 2.319 202 L HA 0.623 4.963 4.340 0.000 0.000 0.267 202 L C 0.389 177.266 176.870 0.011 0.000 1.011 202 L CA -1.348 53.500 54.840 0.013 0.000 0.818 202 L CB 1.542 43.610 42.059 0.014 0.000 1.316 202 L HN 0.326 nan 8.230 nan 0.000 0.432 203 V N 0.000 119.918 119.914 0.007 0.000 2.409 203 V HA 0.000 4.120 4.120 0.000 0.000 0.244 203 V CA 0.000 62.304 62.300 0.007 0.000 1.235 203 V CB 0.000 31.827 31.823 0.007 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556